REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bjt_1_B DATA FIRST_RESID 14 DATA SEQUENCE QTQQLHAAMA DTFLEHMCRL DIDSPPITAR NTGIICTIGP ASRSVETLKE DATA SEQUENCE MIKSGMNVAR LNFSHGTHEY HAETIKNVRT ATESFASDPI LYRPVAVALD DATA SEQUENCE TKGPEIRTGL IKGSGTAEVE LKKGATLKIT LDNAYMEKCD ENILWLDYKN DATA SEQUENCE ICKVVEVGSK IYVDDGLISL QVKQKGADFL VTEVENGGSL GSKKGVNLPG DATA SEQUENCE AAVDLPAVSE KDIQDLKFGV EQDVDMVFAS FIRKASDVHE VRKVLGEKGK DATA SEQUENCE NIKIISKIEN HEGVRRFDEI LEASDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNRAGKP VICATQMLES MIKKPRPTRA EGSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGDYPLE AVRMQNLIAR EAEAAIYHLQ LFEELRRLAP ITSDPTEATA DATA SEQUENCE VGAVEASFKC CSGAIIVLTK SGRSAHQVAR YRPRAPIIAV TRNPQTARQA DATA SEQUENCE HLYRGIFPVL CKDPVQEAWA EDVDLRVNFA MNVGKARGFF KKGDVVIVLT DATA SEQUENCE GXXXXXXFTN TMRVVPVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.010 176.000 0.017 0.000 1.003 14 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 14 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 15 T N -0.011 114.562 114.554 0.032 0.000 2.901 15 T HA 0.394 4.745 4.350 0.001 0.000 0.293 15 T C 0.106 174.837 174.700 0.051 0.000 1.084 15 T CA 0.039 62.158 62.100 0.031 0.000 1.008 15 T CB 1.551 70.431 68.868 0.020 0.000 1.170 15 T HN 0.832 nan 8.240 nan 0.000 0.509 16 Q N 0.728 120.558 119.800 0.050 0.000 2.405 16 Q HA -0.355 3.986 4.340 0.001 0.000 0.265 16 Q C -0.217 175.845 176.000 0.103 0.000 1.096 16 Q CA 1.171 57.018 55.803 0.072 0.000 0.982 16 Q CB -2.085 26.694 28.738 0.069 0.000 1.426 16 Q HN 0.742 nan 8.270 nan 0.000 0.527 17 Q N -1.697 118.157 119.800 0.090 0.000 2.453 17 Q HA -0.205 4.135 4.340 0.001 0.000 0.294 17 Q C 0.685 176.773 176.000 0.146 0.000 1.295 17 Q CA 1.472 57.338 55.803 0.104 0.000 0.853 17 Q CB -1.985 26.813 28.738 0.101 0.000 1.193 17 Q HN 0.760 nan 8.270 nan 0.000 0.461 18 L N -1.246 120.061 121.223 0.140 0.000 2.109 18 L HA -0.141 4.199 4.340 0.001 0.000 0.207 18 L C 2.414 179.388 176.870 0.174 0.000 1.086 18 L CA 1.383 56.314 54.840 0.152 0.000 0.760 18 L CB -0.457 41.675 42.059 0.120 0.000 0.910 18 L HN 0.515 nan 8.230 nan 0.000 0.437 19 H N 0.305 119.412 119.070 0.063 0.000 2.387 19 H HA -0.146 4.410 4.556 0.001 0.000 0.299 19 H C 2.093 177.458 175.328 0.061 0.000 1.090 19 H CA 1.325 57.403 56.048 0.049 0.000 1.332 19 H CB 0.497 30.270 29.762 0.018 0.000 1.386 19 H HN 0.344 nan 8.280 nan 0.000 0.516 20 A N 0.899 123.731 122.820 0.020 0.000 1.897 20 A HA 0.080 4.401 4.320 0.001 0.000 0.215 20 A C 2.496 180.227 177.584 0.245 0.000 1.181 20 A CA 1.046 53.065 52.037 -0.030 0.000 0.620 20 A CB -0.732 18.175 19.000 -0.155 0.000 0.821 20 A HN 0.500 nan 8.150 nan 0.000 0.443 21 A N -1.361 121.645 122.820 0.311 0.000 2.209 21 A HA 0.171 4.491 4.320 0.001 0.000 0.212 21 A C 1.653 179.411 177.584 0.291 0.000 1.158 21 A CA 1.153 53.427 52.037 0.395 0.000 0.742 21 A CB -0.508 18.712 19.000 0.366 0.000 0.790 21 A HN 0.524 nan 8.150 nan 0.000 0.472 22 M N 0.356 120.059 119.600 0.172 0.000 2.989 22 M HA 0.486 4.966 4.480 0.001 0.000 0.307 22 M C -0.197 176.139 176.300 0.060 0.000 1.224 22 M CA -0.098 55.267 55.300 0.108 0.000 0.984 22 M CB -0.039 32.607 32.600 0.077 0.000 1.264 22 M HN 0.286 nan 8.290 nan 0.000 0.525 23 A N -0.018 122.876 122.820 0.123 0.000 2.355 23 A HA 0.340 4.660 4.320 0.001 0.000 0.317 23 A C 0.326 177.996 177.584 0.143 0.000 1.094 23 A CA -0.664 51.404 52.037 0.051 0.000 0.764 23 A CB 0.941 19.904 19.000 -0.062 0.000 1.230 23 A HN 0.621 nan 8.150 nan 0.000 0.448 24 D N 1.944 122.397 120.400 0.088 0.000 2.127 24 D HA -0.155 4.486 4.640 0.001 0.000 0.190 24 D C 1.129 177.525 176.300 0.159 0.000 1.000 24 D CA 2.665 56.728 54.000 0.106 0.000 0.839 24 D CB -0.016 40.818 40.800 0.057 0.000 0.955 24 D HN 0.682 nan 8.370 nan 0.000 0.446 25 T N -3.982 110.633 114.554 0.101 0.000 2.944 25 T HA 0.273 4.623 4.350 0.001 0.000 0.284 25 T C 0.709 175.434 174.700 0.041 0.000 1.010 25 T CA -0.766 61.403 62.100 0.115 0.000 1.025 25 T CB 1.096 69.999 68.868 0.057 0.000 1.079 25 T HN 0.110 nan 8.240 nan 0.000 0.516 26 F N 0.745 120.679 119.950 -0.026 0.000 2.293 26 F HA 0.193 4.721 4.527 0.000 0.000 0.297 26 F C 1.724 177.453 175.800 -0.118 0.000 1.089 26 F CA 0.363 58.259 58.000 -0.173 0.000 1.377 26 F CB -0.395 38.628 39.000 0.039 0.000 1.051 26 F HN 0.495 nan 8.300 nan 0.000 0.511 27 L N 0.692 121.830 121.223 -0.141 0.000 2.109 27 L HA -0.066 4.275 4.340 0.001 0.000 0.207 27 L C 2.105 178.833 176.870 -0.237 0.000 1.086 27 L CA 1.852 56.570 54.840 -0.203 0.000 0.760 27 L CB -0.972 41.060 42.059 -0.046 0.000 0.910 27 L HN 0.130 nan 8.230 nan 0.000 0.437 28 E N -1.631 118.462 120.200 -0.177 0.000 2.347 28 E HA -0.237 4.113 4.350 0.001 0.000 0.196 28 E C 2.021 178.482 176.600 -0.231 0.000 1.008 28 E CA 0.962 57.265 56.400 -0.161 0.000 0.852 28 E CB -0.193 29.449 29.700 -0.098 0.000 0.783 28 E HN 0.718 nan 8.360 nan 0.000 0.505 29 H N -0.494 118.294 119.070 -0.470 0.000 2.363 29 H HA 0.083 4.640 4.556 0.001 0.000 0.301 29 H C 1.789 176.848 175.328 -0.450 0.000 1.074 29 H CA 2.029 57.740 56.048 -0.561 0.000 1.354 29 H CB -0.024 29.130 29.762 -1.013 0.000 1.397 29 H HN 0.138 nan 8.280 nan 0.000 0.516 30 M N -0.681 118.556 119.600 -0.606 0.000 2.117 30 M HA -0.173 4.308 4.480 0.001 0.000 0.262 30 M C 2.320 178.424 176.300 -0.326 0.000 1.065 30 M CA 1.407 56.410 55.300 -0.495 0.000 1.114 30 M CB -0.220 32.133 32.600 -0.412 0.000 1.361 30 M HN 0.397 nan 8.290 nan 0.000 0.408 31 C N -0.070 119.076 119.300 -0.258 0.000 2.422 31 C HA -0.102 4.358 4.460 0.001 0.000 0.286 31 C C 2.423 177.331 174.990 -0.137 0.000 1.412 31 C CA 0.824 59.744 59.018 -0.163 0.000 1.786 31 C CB -1.398 26.267 27.740 -0.125 0.000 1.835 31 C HN 0.451 nan 8.230 nan 0.000 0.533 32 R N -0.183 120.204 120.500 -0.189 0.000 2.312 32 R HA 0.230 4.570 4.340 0.001 0.000 0.205 32 R C 0.089 176.321 176.300 -0.114 0.000 0.904 32 R CA -0.108 55.925 56.100 -0.111 0.000 1.052 32 R CB 0.008 30.214 30.300 -0.155 0.000 1.014 32 R HN 0.471 nan 8.270 nan 0.000 0.503 33 L N 2.654 123.756 121.223 -0.201 0.000 2.638 33 L HA -0.000 4.340 4.340 0.001 0.000 0.273 33 L C -0.224 176.597 176.870 -0.082 0.000 1.147 33 L CA 0.102 54.844 54.840 -0.163 0.000 0.941 33 L CB -0.089 41.850 42.059 -0.201 0.000 1.251 33 L HN -0.044 nan 8.230 nan 0.000 0.479 34 D N 3.474 123.849 120.400 -0.043 0.000 2.280 34 D HA 0.223 4.864 4.640 0.001 0.000 0.236 34 D C 1.219 177.507 176.300 -0.020 0.000 1.082 34 D CA -0.585 53.400 54.000 -0.024 0.000 0.834 34 D CB 1.117 41.913 40.800 -0.006 0.000 1.100 34 D HN 0.443 nan 8.370 nan 0.000 0.486 35 I N -0.093 120.464 120.570 -0.022 0.000 2.850 35 I HA -0.013 4.157 4.170 0.001 0.000 0.266 35 I C -0.152 175.958 176.117 -0.012 0.000 1.257 35 I CA 0.715 62.004 61.300 -0.017 0.000 1.465 35 I CB -0.098 37.890 38.000 -0.020 0.000 1.091 35 I HN 0.120 nan 8.210 nan 0.000 0.467 36 D N 1.621 122.014 120.400 -0.012 0.000 3.058 36 D HA 0.183 4.824 4.640 0.001 0.000 0.272 36 D C 0.105 176.401 176.300 -0.006 0.000 1.350 36 D CA 0.242 54.236 54.000 -0.010 0.000 0.863 36 D CB 0.672 41.464 40.800 -0.014 0.000 1.064 36 D HN 0.207 nan 8.370 nan 0.000 0.488 37 S N 1.041 116.741 115.700 0.000 0.000 2.386 37 S HA 0.367 4.837 4.470 0.001 0.000 0.152 37 S C -2.870 171.739 174.600 0.015 0.000 1.511 37 S CA -1.176 57.029 58.200 0.009 0.000 1.246 37 S CB 0.529 63.739 63.200 0.017 0.000 1.338 37 S HN -0.194 nan 8.310 nan 0.000 0.409 38 P HA 0.235 nan 4.420 nan 0.000 0.270 38 P C -2.213 175.097 177.300 0.016 0.000 1.223 38 P CA -0.873 62.233 63.100 0.010 0.000 0.785 38 P CB 0.494 32.194 31.700 0.000 0.000 0.923 39 P HA 0.285 nan 4.420 nan 0.000 0.341 39 P C -0.461 176.836 177.300 -0.004 0.000 1.349 39 P CA -0.138 62.976 63.100 0.022 0.000 0.830 39 P CB 0.546 32.271 31.700 0.041 0.000 1.986 40 I N -2.480 118.081 120.570 -0.014 0.000 2.359 40 I HA 0.341 4.512 4.170 0.001 0.000 0.294 40 I C 1.341 177.404 176.117 -0.090 0.000 0.987 40 I CA -0.586 60.674 61.300 -0.067 0.000 1.225 40 I CB 1.179 39.128 38.000 -0.085 0.000 1.366 40 I HN 0.227 nan 8.210 nan 0.000 0.466 41 T N 1.932 116.407 114.554 -0.132 0.000 3.003 41 T HA -0.086 4.264 4.350 0.001 0.000 0.270 41 T C 0.829 175.444 174.700 -0.141 0.000 1.153 41 T CA 0.702 62.724 62.100 -0.130 0.000 1.089 41 T CB -0.583 68.191 68.868 -0.157 0.000 0.838 41 T HN 0.788 nan 8.240 nan 0.000 0.562 42 A N 1.369 124.073 122.820 -0.195 0.000 2.366 42 A HA 0.619 4.939 4.320 0.001 0.000 0.272 42 A C 0.428 178.095 177.584 0.140 0.000 1.135 42 A CA -0.852 51.120 52.037 -0.109 0.000 0.804 42 A CB 0.445 19.222 19.000 -0.373 0.000 1.064 42 A HN 0.403 nan 8.150 nan 0.000 0.499 43 R N 2.646 123.316 120.500 0.282 0.000 2.439 43 R HA 0.240 4.580 4.340 0.001 0.000 0.310 43 R C -0.569 175.845 176.300 0.189 0.000 0.955 43 R CA -0.588 55.627 56.100 0.192 0.000 0.853 43 R CB 0.877 31.238 30.300 0.101 0.000 1.171 43 R HN 0.902 nan 8.270 nan 0.000 0.449 44 N N 1.282 120.074 118.700 0.153 0.000 2.290 44 N HA -0.038 4.702 4.740 0.001 0.000 0.179 44 N C -0.106 175.385 175.510 -0.032 0.000 1.016 44 N CA 0.782 53.850 53.050 0.029 0.000 0.871 44 N CB 0.104 38.681 38.487 0.149 0.000 0.987 44 N HN 0.455 nan 8.380 nan 0.000 0.431 45 T N 1.533 116.100 114.554 0.022 0.000 2.817 45 T HA 0.241 4.591 4.350 0.001 0.000 0.295 45 T C 0.803 175.497 174.700 -0.009 0.000 0.958 45 T CA -0.224 61.884 62.100 0.013 0.000 1.157 45 T CB 0.671 69.554 68.868 0.026 0.000 0.898 45 T HN 0.140 nan 8.240 nan 0.000 0.536 46 G N 2.893 111.689 108.800 -0.006 0.000 2.527 46 G HA2 0.511 4.472 3.960 0.001 0.000 0.248 46 G HA3 0.511 4.472 3.960 0.001 0.000 0.248 46 G C -0.389 174.501 174.900 -0.016 0.000 1.231 46 G CA -0.599 44.499 45.100 -0.004 0.000 0.838 46 G HN 0.759 nan 8.290 nan 0.000 0.570 47 I N 1.310 121.857 120.570 -0.038 0.000 2.389 47 I HA 0.300 4.471 4.170 0.001 0.000 0.288 47 I C -0.385 175.716 176.117 -0.027 0.000 0.999 47 I CA -0.477 60.805 61.300 -0.030 0.000 1.129 47 I CB 1.888 39.871 38.000 -0.029 0.000 1.288 47 I HN 0.203 nan 8.210 nan 0.000 0.444 48 I N 5.714 126.286 120.570 0.004 0.000 2.339 48 I HA 0.346 4.517 4.170 0.001 0.000 0.290 48 I C -0.582 175.562 176.117 0.044 0.000 0.994 48 I CA -0.359 60.966 61.300 0.042 0.000 1.191 48 I CB 1.339 39.391 38.000 0.086 0.000 1.343 48 I HN 0.510 nan 8.210 nan 0.000 0.458 49 C N 3.949 123.279 119.300 0.050 0.000 2.379 49 C HA 0.430 4.891 4.460 0.001 0.000 0.323 49 C C 0.651 175.690 174.990 0.083 0.000 1.262 49 C CA -0.567 58.484 59.018 0.055 0.000 1.581 49 C CB 1.230 28.994 27.740 0.040 0.000 2.221 49 C HN 0.662 nan 8.230 nan 0.000 0.497 50 T N 4.958 119.566 114.554 0.091 0.000 2.794 50 T HA 0.307 4.657 4.350 0.001 0.000 0.296 50 T C 0.309 175.078 174.700 0.114 0.000 0.949 50 T CA -0.018 62.151 62.100 0.116 0.000 1.101 50 T CB -0.004 68.935 68.868 0.118 0.000 0.905 50 T HN 0.354 nan 8.240 nan 0.000 0.516 51 I N 3.414 124.064 120.570 0.132 0.000 2.428 51 I HA 0.597 4.768 4.170 0.001 0.000 0.289 51 I C 0.957 177.179 176.117 0.175 0.000 1.019 51 I CA -0.135 61.245 61.300 0.134 0.000 1.351 51 I CB 0.587 38.665 38.000 0.131 0.000 1.412 51 I HN 0.773 nan 8.210 nan 0.000 0.513 52 G N 6.085 114.976 108.800 0.152 0.000 2.706 52 G HA2 0.474 4.435 3.960 0.001 0.000 0.307 52 G HA3 0.474 4.435 3.960 0.001 0.000 0.307 52 G C -2.600 172.387 174.900 0.146 0.000 1.307 52 G CA -0.477 44.732 45.100 0.182 0.000 0.790 52 G HN 0.262 nan 8.290 nan 0.000 0.503 53 P HA -0.110 nan 4.420 nan 0.000 0.216 53 P C 1.882 179.214 177.300 0.054 0.000 1.154 53 P CA 2.551 65.709 63.100 0.097 0.000 0.865 53 P CB 0.151 31.893 31.700 0.069 0.000 0.789 54 A N -1.062 121.785 122.820 0.044 0.000 2.235 54 A HA 0.030 4.350 4.320 0.001 0.000 0.208 54 A C 1.426 179.027 177.584 0.027 0.000 1.172 54 A CA 1.429 53.479 52.037 0.023 0.000 0.786 54 A CB -0.772 18.235 19.000 0.012 0.000 0.804 54 A HN 0.313 nan 8.150 nan 0.000 0.479 55 S N -2.123 113.602 115.700 0.042 0.000 3.093 55 S HA 0.245 4.716 4.470 0.001 0.000 0.251 55 S C 0.781 175.406 174.600 0.041 0.000 0.905 55 S CA -0.447 57.778 58.200 0.042 0.000 1.124 55 S CB -0.151 63.079 63.200 0.051 0.000 1.124 55 S HN 0.536 nan 8.310 nan 0.000 0.574 56 R N 1.835 122.352 120.500 0.030 0.000 2.189 56 R HA 0.187 4.527 4.340 0.001 0.000 0.203 56 R C 0.605 176.904 176.300 -0.000 0.000 1.012 56 R CA 0.708 56.813 56.100 0.008 0.000 1.015 56 R CB -0.251 30.031 30.300 -0.030 0.000 0.938 56 R HN 0.545 nan 8.270 nan 0.000 0.472 57 S N 1.269 116.971 115.700 0.003 0.000 2.673 57 S HA -0.046 4.424 4.470 0.001 0.000 0.308 57 S C 1.572 176.177 174.600 0.009 0.000 1.246 57 S CA -0.439 57.762 58.200 0.001 0.000 1.077 57 S CB 0.842 64.046 63.200 0.005 0.000 0.814 57 S HN -0.022 nan 8.310 nan 0.000 0.503 58 V N 2.977 122.893 119.914 0.003 0.000 2.439 58 V HA -0.255 3.865 4.120 0.001 0.000 0.253 58 V C 2.665 178.769 176.094 0.017 0.000 1.074 58 V CA 2.428 64.733 62.300 0.008 0.000 1.076 58 V CB -1.184 30.637 31.823 -0.003 0.000 0.664 58 V HN 1.015 nan 8.190 nan 0.000 0.461 59 E N 0.013 120.221 120.200 0.013 0.000 2.031 59 E HA -0.207 4.144 4.350 0.001 0.000 0.193 59 E C 2.304 178.927 176.600 0.038 0.000 0.994 59 E CA 1.867 58.279 56.400 0.020 0.000 0.800 59 E CB -0.133 29.575 29.700 0.013 0.000 0.752 59 E HN 0.640 nan 8.360 nan 0.000 0.447 60 T N 1.446 116.020 114.554 0.033 0.000 2.867 60 T HA -0.120 4.231 4.350 0.001 0.000 0.268 60 T C 1.661 176.393 174.700 0.053 0.000 1.057 60 T CA 0.462 62.586 62.100 0.039 0.000 1.136 60 T CB -0.068 68.817 68.868 0.029 0.000 0.874 60 T HN 0.038 nan 8.240 nan 0.000 0.466 61 L N 1.194 122.450 121.223 0.055 0.000 2.083 61 L HA 0.040 4.380 4.340 0.001 0.000 0.209 61 L C 2.243 179.178 176.870 0.108 0.000 1.083 61 L CA 1.597 56.477 54.840 0.068 0.000 0.752 61 L CB -0.686 41.409 42.059 0.060 0.000 0.899 61 L HN 0.207 nan 8.230 nan 0.000 0.433 62 K N -0.873 119.609 120.400 0.136 0.000 2.097 62 K HA -0.136 4.184 4.320 0.001 0.000 0.205 62 K C 1.903 178.631 176.600 0.214 0.000 1.050 62 K CA 0.943 57.388 56.287 0.263 0.000 0.938 62 K CB -0.000 32.628 32.500 0.214 0.000 0.718 62 K HN 0.256 nan 8.250 nan 0.000 0.442 63 E N 0.494 120.769 120.200 0.126 0.000 2.106 63 E HA -0.113 4.238 4.350 0.001 0.000 0.192 63 E C 2.043 178.672 176.600 0.049 0.000 0.984 63 E CA 0.883 57.333 56.400 0.083 0.000 0.806 63 E CB -0.012 29.727 29.700 0.064 0.000 0.750 63 E HN 0.302 nan 8.360 nan 0.000 0.458 64 M N 0.293 119.922 119.600 0.048 0.000 2.065 64 M HA -0.157 4.324 4.480 0.001 0.000 0.259 64 M C 2.533 178.830 176.300 -0.005 0.000 1.069 64 M CA 1.274 56.589 55.300 0.025 0.000 1.110 64 M CB -0.828 31.791 32.600 0.031 0.000 1.328 64 M HN 0.089 nan 8.290 nan 0.000 0.405 65 I N 0.093 120.659 120.570 -0.006 0.000 2.208 65 I HA -0.337 3.833 4.170 0.001 0.000 0.245 65 I C 2.350 178.379 176.117 -0.146 0.000 1.097 65 I CA 1.478 62.727 61.300 -0.086 0.000 1.363 65 I CB -0.428 37.518 38.000 -0.089 0.000 1.051 65 I HN 0.326 nan 8.210 nan 0.000 0.413 66 K N 0.179 120.511 120.400 -0.114 0.000 2.148 66 K HA -0.074 4.246 4.320 0.001 0.000 0.204 66 K C 2.111 178.674 176.600 -0.062 0.000 1.050 66 K CA 1.282 57.500 56.287 -0.116 0.000 0.942 66 K CB -0.099 32.380 32.500 -0.036 0.000 0.724 66 K HN 0.160 nan 8.250 nan 0.000 0.446 67 S N -0.859 114.822 115.700 -0.032 0.000 2.527 67 S HA 0.044 4.514 4.470 0.001 0.000 0.222 67 S C 1.227 175.813 174.600 -0.024 0.000 0.985 67 S CA 0.866 59.056 58.200 -0.017 0.000 0.921 67 S CB 0.605 63.807 63.200 0.004 0.000 0.772 67 S HN 0.632 nan 8.310 nan 0.000 0.529 68 G N 0.783 109.557 108.800 -0.044 0.000 2.485 68 G HA2 -0.163 3.798 3.960 0.001 0.000 0.181 68 G HA3 -0.163 3.798 3.960 0.001 0.000 0.181 68 G C 0.152 175.011 174.900 -0.068 0.000 0.999 68 G CA -0.212 44.861 45.100 -0.046 0.000 0.721 68 G HN 0.385 nan 8.290 nan 0.000 0.486 69 M N 1.449 121.010 119.600 -0.066 0.000 2.261 69 M HA 0.262 4.743 4.480 0.001 0.000 0.350 69 M C 0.945 177.150 176.300 -0.159 0.000 1.343 69 M CA 1.298 56.549 55.300 -0.081 0.000 1.003 69 M CB 0.154 32.727 32.600 -0.046 0.000 1.848 69 M HN 0.273 nan 8.290 nan 0.000 0.456 70 N N 2.495 121.063 118.700 -0.221 0.000 2.397 70 N HA 0.207 4.947 4.740 0.001 0.000 0.190 70 N C -1.124 174.173 175.510 -0.355 0.000 1.099 70 N CA -0.235 52.521 53.050 -0.489 0.000 0.876 70 N CB 1.049 39.126 38.487 -0.684 0.000 1.143 70 N HN 0.402 nan 8.380 nan 0.000 0.468 71 V N 0.811 120.636 119.914 -0.149 0.000 2.638 71 V HA 0.696 4.816 4.120 0.001 0.000 0.306 71 V C -0.984 175.115 176.094 0.009 0.000 1.052 71 V CA -1.225 61.051 62.300 -0.040 0.000 0.885 71 V CB 1.691 33.535 31.823 0.036 0.000 0.999 71 V HN 0.094 nan 8.190 nan 0.000 0.424 72 A N 4.435 127.267 122.820 0.020 0.000 2.260 72 A HA 0.732 5.052 4.320 0.001 0.000 0.308 72 A C -0.007 177.615 177.584 0.064 0.000 1.254 72 A CA -0.481 51.584 52.037 0.047 0.000 0.874 72 A CB 0.367 19.394 19.000 0.045 0.000 1.153 72 A HN 0.856 nan 8.150 nan 0.000 0.527 73 R N 3.610 124.174 120.500 0.107 0.000 2.255 73 R HA 0.545 4.885 4.340 0.001 0.000 0.326 73 R C -1.421 174.964 176.300 0.142 0.000 0.986 73 R CA -0.444 55.741 56.100 0.142 0.000 0.847 73 R CB 0.448 30.895 30.300 0.245 0.000 1.111 73 R HN 0.714 nan 8.270 nan 0.000 0.452 74 L N 4.340 125.640 121.223 0.127 0.000 2.265 74 L HA 0.297 4.637 4.340 0.001 0.000 0.289 74 L C -0.013 176.979 176.870 0.205 0.000 1.033 74 L CA -0.881 54.053 54.840 0.156 0.000 0.814 74 L CB 1.237 43.404 42.059 0.180 0.000 1.203 74 L HN 0.581 nan 8.230 nan 0.000 0.423 75 N N 2.749 121.558 118.700 0.181 0.000 2.402 75 N HA 0.106 4.846 4.740 0.001 0.000 0.252 75 N C 0.028 175.634 175.510 0.161 0.000 1.118 75 N CA -0.102 53.064 53.050 0.193 0.000 0.945 75 N CB 0.511 39.115 38.487 0.194 0.000 1.147 75 N HN 0.335 nan 8.380 nan 0.000 0.495 76 F N 1.149 121.066 119.950 -0.054 0.000 2.676 76 F HA 0.144 4.671 4.527 0.001 0.000 0.300 76 F C 1.695 177.496 175.800 0.000 0.000 1.160 76 F CA 0.030 58.028 58.000 -0.003 0.000 1.401 76 F CB -0.000 38.997 39.000 -0.004 0.000 1.037 76 F HN 0.406 nan 8.300 nan 0.000 0.522 77 S N -1.436 114.252 115.700 -0.021 0.000 2.556 77 S HA 0.125 4.596 4.470 0.001 0.000 0.216 77 S C 0.017 174.304 174.600 -0.523 0.000 0.970 77 S CA 0.143 58.195 58.200 -0.248 0.000 0.912 77 S CB -0.155 62.828 63.200 -0.361 0.000 0.790 77 S HN 0.239 nan 8.310 nan 0.000 0.504 78 H N -0.323 118.778 119.070 0.053 0.000 3.016 78 H HA 0.522 5.078 4.556 0.001 0.000 0.362 78 H C 0.406 175.637 175.328 -0.162 0.000 1.233 78 H CA -0.292 55.722 56.048 -0.056 0.000 1.124 78 H CB 0.947 30.665 29.762 -0.074 0.000 1.850 78 H HN 0.263 nan 8.280 nan 0.000 0.549 79 G N 0.883 109.534 108.800 -0.248 0.000 2.785 79 G HA2 -0.129 3.832 3.960 0.001 0.000 0.685 79 G HA3 -0.129 3.832 3.960 0.001 0.000 0.685 79 G C 0.041 174.688 174.900 -0.421 0.000 1.480 79 G CA -0.167 44.559 45.100 -0.623 0.000 0.915 79 G HN 0.913 nan 8.290 nan 0.000 0.576 80 T N -2.326 112.014 114.554 -0.358 0.000 2.912 80 T HA 0.592 4.942 4.350 0.001 0.000 0.280 80 T C 1.279 175.880 174.700 -0.164 0.000 0.989 80 T CA 0.369 62.342 62.100 -0.211 0.000 0.995 80 T CB 1.464 70.258 68.868 -0.124 0.000 1.077 80 T HN 0.689 nan 8.240 nan 0.000 0.531 81 H N -0.516 118.375 119.070 -0.299 0.000 2.460 81 H HA -0.126 4.431 4.556 0.001 0.000 0.297 81 H C 2.209 177.437 175.328 -0.167 0.000 1.103 81 H CA 1.641 57.375 56.048 -0.522 0.000 1.292 81 H CB 0.350 29.761 29.762 -0.585 0.000 1.376 81 H HN 0.866 nan 8.280 nan 0.000 0.531 82 E N 0.523 120.761 120.200 0.064 0.000 2.046 82 E HA -0.204 4.147 4.350 0.001 0.000 0.190 82 E C 1.994 178.635 176.600 0.069 0.000 0.982 82 E CA 0.675 57.130 56.400 0.090 0.000 0.800 82 E CB -0.204 29.530 29.700 0.057 0.000 0.756 82 E HN 0.470 nan 8.360 nan 0.000 0.449 83 Y N 0.819 121.034 120.300 -0.141 0.000 2.128 83 Y HA -0.279 4.271 4.550 0.001 0.000 0.284 83 Y C 1.889 177.694 175.900 -0.159 0.000 1.154 83 Y CA 2.583 60.557 58.100 -0.210 0.000 1.149 83 Y CB -0.364 37.862 38.460 -0.390 0.000 0.976 83 Y HN 0.235 nan 8.280 nan 0.000 0.505 84 H N -1.157 118.012 119.070 0.166 0.000 2.502 84 H HA 0.083 4.640 4.556 0.001 0.000 0.283 84 H C 2.203 177.669 175.328 0.230 0.000 1.015 84 H CA 0.469 56.609 56.048 0.154 0.000 1.298 84 H CB 0.010 29.811 29.762 0.065 0.000 1.411 84 H HN 0.454 nan 8.280 nan 0.000 0.556 85 A N 0.797 123.850 122.820 0.389 0.000 1.968 85 A HA -0.165 4.155 4.320 0.001 0.000 0.217 85 A C 2.137 179.803 177.584 0.135 0.000 1.169 85 A CA 1.360 53.593 52.037 0.326 0.000 0.638 85 A CB -0.159 19.042 19.000 0.336 0.000 0.812 85 A HN 0.444 nan 8.150 nan 0.000 0.446 86 E N -0.560 119.670 120.200 0.051 0.000 2.072 86 E HA -0.133 4.217 4.350 0.001 0.000 0.191 86 E C 1.970 178.541 176.600 -0.047 0.000 0.985 86 E CA 1.551 57.931 56.400 -0.034 0.000 0.801 86 E CB -0.079 29.546 29.700 -0.125 0.000 0.750 86 E HN 0.574 nan 8.360 nan 0.000 0.452 87 T N 1.597 116.110 114.554 -0.069 0.000 2.652 87 T HA -0.171 4.179 4.350 0.001 0.000 0.267 87 T C 1.962 176.691 174.700 0.048 0.000 1.039 87 T CA 1.445 63.532 62.100 -0.022 0.000 1.153 87 T CB -0.256 68.652 68.868 0.067 0.000 0.863 87 T HN 0.177 nan 8.240 nan 0.000 0.428 88 I N 0.698 121.326 120.570 0.096 0.000 2.208 88 I HA -0.200 3.970 4.170 0.001 0.000 0.245 88 I C 2.603 178.749 176.117 0.048 0.000 1.097 88 I CA 1.262 62.610 61.300 0.081 0.000 1.363 88 I CB -0.307 37.748 38.000 0.091 0.000 1.051 88 I HN 0.147 nan 8.210 nan 0.000 0.413 89 K N 1.292 121.716 120.400 0.041 0.000 2.063 89 K HA -0.179 4.141 4.320 0.001 0.000 0.208 89 K C 1.851 178.464 176.600 0.021 0.000 1.048 89 K CA 1.603 57.906 56.287 0.026 0.000 0.928 89 K CB -0.090 32.422 32.500 0.021 0.000 0.713 89 K HN 0.229 nan 8.250 nan 0.000 0.442 90 N N -0.116 118.592 118.700 0.014 0.000 2.106 90 N HA -0.120 4.620 4.740 0.001 0.000 0.188 90 N C 1.765 177.293 175.510 0.030 0.000 1.029 90 N CA 1.406 54.463 53.050 0.012 0.000 0.848 90 N CB -0.436 38.050 38.487 -0.002 0.000 1.007 90 N HN -0.007 nan 8.380 nan 0.000 0.423 91 V N 2.217 122.154 119.914 0.039 0.000 2.282 91 V HA -0.226 3.894 4.120 0.001 0.000 0.249 91 V C 2.343 178.473 176.094 0.060 0.000 1.057 91 V CA 1.586 63.917 62.300 0.051 0.000 1.032 91 V CB -0.396 31.459 31.823 0.052 0.000 0.645 91 V HN 0.319 nan 8.190 nan 0.000 0.447 92 R N -0.493 120.040 120.500 0.055 0.000 2.115 92 R HA -0.110 4.230 4.340 0.001 0.000 0.230 92 R C 2.329 178.670 176.300 0.069 0.000 1.111 92 R CA 1.716 57.856 56.100 0.067 0.000 0.976 92 R CB -0.785 29.547 30.300 0.053 0.000 0.870 92 R HN 0.505 nan 8.270 nan 0.000 0.445 93 T N 1.204 115.786 114.554 0.046 0.000 2.737 93 T HA -0.080 4.270 4.350 0.001 0.000 0.265 93 T C 1.988 176.703 174.700 0.025 0.000 1.038 93 T CA 1.460 63.578 62.100 0.029 0.000 1.144 93 T CB -0.165 68.709 68.868 0.011 0.000 0.866 93 T HN 0.366 nan 8.240 nan 0.000 0.434 94 A N 1.320 124.164 122.820 0.040 0.000 1.902 94 A HA -0.123 4.198 4.320 0.001 0.000 0.217 94 A C 2.536 180.205 177.584 0.142 0.000 1.181 94 A CA 2.132 54.202 52.037 0.054 0.000 0.623 94 A CB -1.269 17.791 19.000 0.100 0.000 0.818 94 A HN 0.493 nan 8.150 nan 0.000 0.443 95 T N 0.229 114.885 114.554 0.171 0.000 2.759 95 T HA -0.107 4.243 4.350 0.001 0.000 0.269 95 T C 1.541 176.428 174.700 0.311 0.000 1.042 95 T CA 1.522 63.755 62.100 0.222 0.000 1.140 95 T CB -0.216 68.730 68.868 0.129 0.000 0.864 95 T HN 0.454 nan 8.240 nan 0.000 0.455 96 E N 1.489 121.832 120.200 0.238 0.000 2.427 96 E HA 0.017 4.367 4.350 0.001 0.000 0.196 96 E C 2.404 179.082 176.600 0.130 0.000 1.028 96 E CA 0.472 57.024 56.400 0.254 0.000 0.864 96 E CB -0.395 29.390 29.700 0.143 0.000 0.813 96 E HN 0.675 nan 8.360 nan 0.000 0.514 97 S N -0.392 115.287 115.700 -0.035 0.000 2.474 97 S HA -0.064 4.406 4.470 0.001 0.000 0.235 97 S C 1.392 175.776 174.600 -0.361 0.000 0.997 97 S CA 0.477 58.509 58.200 -0.280 0.000 0.949 97 S CB -0.372 62.517 63.200 -0.518 0.000 0.766 97 S HN 0.141 nan 8.310 nan 0.000 0.517 98 F N 0.910 120.951 119.950 0.153 0.000 2.704 98 F HA 0.581 5.108 4.527 0.001 0.000 0.304 98 F C 2.224 178.210 175.800 0.311 0.000 1.094 98 F CA -0.272 57.834 58.000 0.177 0.000 1.275 98 F CB -0.264 38.805 39.000 0.116 0.000 1.073 98 F HN 0.244 nan 8.300 nan 0.000 0.586 99 A N 0.161 123.281 122.820 0.500 0.000 2.216 99 A HA -0.109 4.212 4.320 0.001 0.000 0.214 99 A C 2.277 179.910 177.584 0.081 0.000 1.160 99 A CA 1.508 53.700 52.037 0.258 0.000 0.725 99 A CB -0.895 18.118 19.000 0.021 0.000 0.784 99 A HN 0.374 nan 8.150 nan 0.000 0.472 100 S N -0.341 115.427 115.700 0.113 0.000 2.371 100 S HA -0.103 4.368 4.470 0.001 0.000 0.224 100 S C 0.672 175.320 174.600 0.081 0.000 1.029 100 S CA 0.927 59.165 58.200 0.064 0.000 0.978 100 S CB -0.306 62.925 63.200 0.052 0.000 0.833 100 S HN 0.517 nan 8.310 nan 0.000 0.466 101 D N 2.058 122.539 120.400 0.136 0.000 2.414 101 D HA 0.472 5.113 4.640 0.001 0.000 0.232 101 D C -2.224 174.188 176.300 0.188 0.000 1.070 101 D CA -2.635 51.449 54.000 0.139 0.000 0.839 101 D CB 1.744 42.623 40.800 0.131 0.000 1.079 101 D HN -0.082 nan 8.370 nan 0.000 0.521 102 P HA -0.110 nan 4.420 nan 0.000 0.221 102 P C 1.066 178.496 177.300 0.216 0.000 1.141 102 P CA 0.989 64.234 63.100 0.242 0.000 0.794 102 P CB 0.184 32.061 31.700 0.295 0.000 0.764 103 I N -2.078 118.582 120.570 0.151 0.000 2.716 103 I HA -0.084 4.086 4.170 0.001 0.000 0.259 103 I C 1.655 177.830 176.117 0.097 0.000 1.172 103 I CA 0.767 62.120 61.300 0.089 0.000 1.478 103 I CB -0.171 37.864 38.000 0.059 0.000 1.104 103 I HN -0.083 nan 8.210 nan 0.000 0.439 104 L N -0.425 120.883 121.223 0.142 0.000 2.616 104 L HA 0.114 4.454 4.340 0.001 0.000 0.229 104 L C 0.370 177.313 176.870 0.122 0.000 1.110 104 L CA 0.293 55.200 54.840 0.113 0.000 0.884 104 L CB -0.697 41.460 42.059 0.163 0.000 1.115 104 L HN 0.178 nan 8.230 nan 0.000 0.481 105 Y N 2.098 122.467 120.300 0.115 0.000 2.436 105 Y HA 0.257 4.808 4.550 0.001 0.000 0.336 105 Y C 0.257 176.215 175.900 0.097 0.000 1.049 105 Y CA -0.004 58.180 58.100 0.140 0.000 1.294 105 Y CB 0.316 38.872 38.460 0.161 0.000 1.179 105 Y HN -0.028 nan 8.280 nan 0.000 0.520 106 R N 7.646 127.763 120.500 -0.639 0.000 2.451 106 R HA 0.343 4.683 4.340 0.001 0.000 0.307 106 R C -2.761 173.227 176.300 -0.519 0.000 0.965 106 R CA -2.051 53.810 56.100 -0.397 0.000 0.865 106 R CB 1.397 31.569 30.300 -0.212 0.000 1.174 106 R HN 0.502 nan 8.270 nan 0.000 0.455 107 P HA -0.016 nan 4.420 nan 0.000 0.263 107 P C -0.802 176.551 177.300 0.087 0.000 1.195 107 P CA -0.042 63.065 63.100 0.012 0.000 0.762 107 P CB 0.720 32.548 31.700 0.213 0.000 0.799 108 V N 3.339 123.267 119.914 0.023 0.000 2.459 108 V HA 0.618 4.739 4.120 0.001 0.000 0.295 108 V C 0.395 176.520 176.094 0.052 0.000 1.029 108 V CA -0.776 61.514 62.300 -0.017 0.000 0.874 108 V CB 1.542 33.344 31.823 -0.034 0.000 0.985 108 V HN 0.622 nan 8.190 nan 0.000 0.438 109 A N 4.460 127.310 122.820 0.051 0.000 2.293 109 A HA 0.792 5.112 4.320 0.001 0.000 0.302 109 A C -0.497 177.097 177.584 0.016 0.000 1.119 109 A CA -0.464 51.613 52.037 0.067 0.000 0.823 109 A CB 1.132 20.198 19.000 0.109 0.000 1.097 109 A HN 0.665 nan 8.150 nan 0.000 0.491 110 V N 1.311 121.222 119.914 -0.004 0.000 2.370 110 V HA 0.612 4.733 4.120 0.001 0.000 0.279 110 V C 0.451 176.479 176.094 -0.110 0.000 1.029 110 V CA -0.055 62.226 62.300 -0.031 0.000 0.870 110 V CB 0.979 32.790 31.823 -0.020 0.000 0.984 110 V HN 1.136 nan 8.190 nan 0.000 0.451 111 A N 5.591 128.317 122.820 -0.157 0.000 2.343 111 A HA 0.835 5.156 4.320 0.001 0.000 0.316 111 A C -0.937 176.464 177.584 -0.306 0.000 1.104 111 A CA -0.555 51.251 52.037 -0.385 0.000 0.768 111 A CB 1.293 19.882 19.000 -0.686 0.000 1.213 111 A HN 0.912 nan 8.150 nan 0.000 0.456 112 L N 2.570 123.566 121.223 -0.379 0.000 2.287 112 L HA 0.508 4.848 4.340 0.001 0.000 0.287 112 L C -1.105 175.584 176.870 -0.301 0.000 1.022 112 L CA -0.511 54.133 54.840 -0.326 0.000 0.814 112 L CB 1.100 42.883 42.059 -0.460 0.000 1.217 112 L HN 0.714 nan 8.230 nan 0.000 0.420 113 D N 3.692 124.037 120.400 -0.093 0.000 2.308 113 D HA 0.226 4.867 4.640 0.001 0.000 0.242 113 D C -0.347 175.979 176.300 0.044 0.000 1.059 113 D CA -0.143 53.889 54.000 0.053 0.000 0.830 113 D CB 1.887 42.815 40.800 0.214 0.000 1.161 113 D HN 0.643 nan 8.370 nan 0.000 0.494 114 T N 0.736 115.298 114.554 0.013 0.000 2.868 114 T HA 0.149 4.499 4.350 0.001 0.000 0.292 114 T C 1.237 176.001 174.700 0.107 0.000 1.028 114 T CA -0.456 61.671 62.100 0.046 0.000 1.059 114 T CB 1.978 70.860 68.868 0.023 0.000 0.991 114 T HN 0.449 nan 8.240 nan 0.000 0.531 115 K N 1.548 122.031 120.400 0.139 0.000 2.031 115 K HA 0.173 4.494 4.320 0.001 0.000 0.205 115 K C 1.293 178.004 176.600 0.185 0.000 1.049 115 K CA 1.073 57.439 56.287 0.131 0.000 0.939 115 K CB -1.089 31.478 32.500 0.112 0.000 0.717 115 K HN 1.123 nan 8.250 nan 0.000 0.438 116 G N 0.688 109.589 108.800 0.168 0.000 2.697 116 G HA2 -0.222 3.738 3.960 0.001 0.000 0.240 116 G HA3 -0.222 3.738 3.960 0.001 0.000 0.240 116 G C -2.340 172.654 174.900 0.156 0.000 1.346 116 G CA -0.108 45.125 45.100 0.223 0.000 0.887 116 G HN 0.289 nan 8.290 nan 0.000 0.569 117 P HA 0.190 nan 4.420 nan 0.000 0.225 117 P C 0.090 177.148 177.300 -0.403 0.000 1.768 117 P CA 0.413 63.417 63.100 -0.160 0.000 0.943 117 P CB -0.776 30.808 31.700 -0.193 0.000 1.936 118 E N 0.856 120.929 120.200 -0.212 0.000 2.283 118 E HA 0.512 4.862 4.350 0.001 0.000 0.271 118 E C -0.478 176.018 176.600 -0.174 0.000 1.031 118 E CA -1.111 55.148 56.400 -0.236 0.000 0.868 118 E CB 1.213 30.926 29.700 0.022 0.000 1.094 118 E HN 0.150 nan 8.360 nan 0.000 0.401 119 I N 1.700 122.163 120.570 -0.179 0.000 2.354 119 I HA 0.394 4.565 4.170 0.001 0.000 0.292 119 I C 0.153 176.240 176.117 -0.051 0.000 0.989 119 I CA -0.723 60.499 61.300 -0.129 0.000 1.188 119 I CB 1.250 39.153 38.000 -0.162 0.000 1.342 119 I HN 0.371 nan 8.210 nan 0.000 0.457 120 R N 3.032 123.519 120.500 -0.022 0.000 2.807 120 R HA 0.566 4.907 4.340 0.001 0.000 0.276 120 R C -0.301 176.013 176.300 0.025 0.000 0.979 120 R CA -0.822 55.298 56.100 0.033 0.000 0.928 120 R CB 2.391 32.743 30.300 0.087 0.000 1.191 120 R HN 0.709 nan 8.270 nan 0.000 0.471 121 T N -1.432 113.160 114.554 0.064 0.000 2.771 121 T HA 0.478 4.828 4.350 0.001 0.000 0.290 121 T C 0.828 175.677 174.700 0.249 0.000 1.005 121 T CA -0.464 61.694 62.100 0.097 0.000 0.944 121 T CB 1.101 70.023 68.868 0.089 0.000 1.147 121 T HN 0.601 nan 8.240 nan 0.000 0.534 122 G N -0.711 108.315 108.800 0.378 0.000 2.736 122 G HA2 0.593 4.554 3.960 0.001 0.000 0.229 122 G HA3 0.593 4.554 3.960 0.001 0.000 0.229 122 G C -0.629 174.391 174.900 0.200 0.000 1.380 122 G CA -1.309 44.030 45.100 0.398 0.000 1.040 122 G HN 0.795 nan 8.290 nan 0.000 0.568 123 L N 0.522 121.823 121.223 0.130 0.000 2.371 123 L HA 0.315 4.655 4.340 0.001 0.000 0.272 123 L C -0.086 176.830 176.870 0.076 0.000 1.124 123 L CA -0.665 54.221 54.840 0.076 0.000 0.816 123 L CB 1.119 43.199 42.059 0.034 0.000 1.129 123 L HN 0.164 nan 8.230 nan 0.000 0.448 124 I N 2.756 123.361 120.570 0.059 0.000 2.396 124 I HA 0.098 4.269 4.170 0.001 0.000 0.292 124 I C 0.632 176.772 176.117 0.039 0.000 0.999 124 I CA -0.571 60.761 61.300 0.053 0.000 1.310 124 I CB 1.092 39.118 38.000 0.043 0.000 1.404 124 I HN 0.528 nan 8.210 nan 0.000 0.496 125 K N 4.618 125.042 120.400 0.041 0.000 3.213 125 K HA -0.231 4.089 4.320 0.001 0.000 0.266 125 K C 0.947 177.560 176.600 0.021 0.000 0.911 125 K CA 0.914 57.220 56.287 0.031 0.000 0.684 125 K CB -1.574 30.941 32.500 0.025 0.000 1.402 125 K HN 1.124 nan 8.250 nan 0.000 0.465 126 G N -1.280 107.532 108.800 0.020 0.000 2.166 126 G HA2 -0.350 3.610 3.960 0.001 0.000 0.260 126 G HA3 -0.350 3.610 3.960 0.001 0.000 0.260 126 G C -0.018 174.883 174.900 0.001 0.000 0.986 126 G CA 0.924 46.027 45.100 0.004 0.000 0.683 126 G HN 1.312 nan 8.290 nan 0.000 0.527 127 S N -2.452 113.253 115.700 0.008 0.000 2.607 127 S HA 0.702 5.173 4.470 0.001 0.000 0.273 127 S C 0.479 175.085 174.600 0.010 0.000 1.148 127 S CA 0.186 58.389 58.200 0.005 0.000 0.833 127 S CB 1.711 64.912 63.200 0.002 0.000 1.130 127 S HN 1.470 nan 8.310 nan 0.000 0.470 128 G N -0.191 108.611 108.800 0.004 0.000 3.609 128 G HA2 0.368 4.328 3.960 0.001 0.000 0.280 128 G HA3 0.368 4.328 3.960 0.001 0.000 0.280 128 G C 0.610 175.509 174.900 -0.002 0.000 1.155 128 G CA 0.346 45.448 45.100 0.004 0.000 0.876 128 G HN 1.118 nan 8.290 nan 0.000 0.535 129 T N -4.080 110.474 114.554 0.001 0.000 3.087 129 T HA 0.562 4.912 4.350 0.001 0.000 0.283 129 T C 0.919 175.623 174.700 0.005 0.000 0.956 129 T CA 0.451 62.551 62.100 -0.001 0.000 0.894 129 T CB 0.742 69.608 68.868 -0.003 0.000 1.160 129 T HN 0.296 nan 8.240 nan 0.000 0.532 130 A N 1.384 124.210 122.820 0.011 0.000 2.366 130 A HA 0.623 4.943 4.320 0.001 0.000 0.272 130 A C -0.119 177.476 177.584 0.019 0.000 1.135 130 A CA -0.428 51.618 52.037 0.015 0.000 0.804 130 A CB 0.291 19.302 19.000 0.018 0.000 1.064 130 A HN 0.510 nan 8.150 nan 0.000 0.499 131 E N 1.691 121.901 120.200 0.017 0.000 2.185 131 E HA 0.393 4.744 4.350 0.001 0.000 0.261 131 E C -1.201 175.410 176.600 0.018 0.000 0.879 131 E CA -0.468 55.943 56.400 0.018 0.000 0.756 131 E CB 2.169 31.878 29.700 0.015 0.000 1.152 131 E HN 0.460 nan 8.360 nan 0.000 0.416 132 V N 2.672 122.598 119.914 0.020 0.000 2.837 132 V HA 0.283 4.403 4.120 0.001 0.000 0.310 132 V C -0.419 175.684 176.094 0.015 0.000 1.059 132 V CA -0.300 62.011 62.300 0.018 0.000 1.004 132 V CB 1.923 33.758 31.823 0.020 0.000 1.045 132 V HN 0.653 nan 8.190 nan 0.000 0.465 133 E N 3.486 123.693 120.200 0.012 0.000 2.204 133 E HA 0.568 4.918 4.350 0.001 0.000 0.276 133 E C -1.633 174.971 176.600 0.006 0.000 0.974 133 E CA -0.317 56.089 56.400 0.009 0.000 0.815 133 E CB 1.532 31.237 29.700 0.008 0.000 1.119 133 E HN 0.502 nan 8.360 nan 0.000 0.393 134 L N 3.862 125.088 121.223 0.005 0.000 2.333 134 L HA 0.472 4.812 4.340 0.001 0.000 0.280 134 L C -0.407 176.462 176.870 -0.001 0.000 1.004 134 L CA -0.356 54.484 54.840 0.000 0.000 0.820 134 L CB 1.739 43.797 42.059 -0.002 0.000 1.247 134 L HN 0.502 nan 8.230 nan 0.000 0.416 135 K N 2.513 122.911 120.400 -0.005 0.000 2.159 135 K HA 0.392 4.712 4.320 0.001 0.000 0.266 135 K C -0.445 176.150 176.600 -0.009 0.000 0.975 135 K CA -0.948 55.336 56.287 -0.005 0.000 0.865 135 K CB 1.823 34.321 32.500 -0.004 0.000 1.087 135 K HN 0.361 nan 8.250 nan 0.000 0.446 136 K N 0.829 121.225 120.400 -0.008 0.000 2.448 136 K HA -0.019 4.302 4.320 0.001 0.000 0.278 136 K C 0.776 177.368 176.600 -0.013 0.000 1.009 136 K CA 1.345 57.625 56.287 -0.011 0.000 0.995 136 K CB 0.189 32.684 32.500 -0.007 0.000 0.917 136 K HN 0.794 nan 8.250 nan 0.000 0.481 137 G N 2.072 110.861 108.800 -0.019 0.000 2.317 137 G HA2 -0.306 3.654 3.960 0.001 0.000 0.227 137 G HA3 -0.306 3.654 3.960 0.001 0.000 0.227 137 G C 0.195 175.082 174.900 -0.021 0.000 1.042 137 G CA 0.031 45.120 45.100 -0.019 0.000 0.623 137 G HN 0.967 nan 8.290 nan 0.000 0.509 138 A N 0.868 123.677 122.820 -0.020 0.000 2.466 138 A HA 0.621 4.941 4.320 0.001 0.000 0.238 138 A C 0.941 178.508 177.584 -0.029 0.000 1.074 138 A CA 1.501 53.526 52.037 -0.020 0.000 0.774 138 A CB 0.079 19.069 19.000 -0.016 0.000 1.015 138 A HN 1.783 nan 8.150 nan 0.000 0.498 139 T N -0.622 113.914 114.554 -0.030 0.000 2.929 139 T HA 0.616 4.966 4.350 0.001 0.000 0.284 139 T C -0.596 174.080 174.700 -0.041 0.000 1.014 139 T CA -0.631 61.444 62.100 -0.040 0.000 1.051 139 T CB 1.212 70.055 68.868 -0.041 0.000 1.028 139 T HN 0.928 nan 8.240 nan 0.000 0.485 140 L N 0.970 122.161 121.223 -0.054 0.000 2.436 140 L HA 0.601 4.942 4.340 0.001 0.000 0.268 140 L C -0.651 176.176 176.870 -0.071 0.000 0.974 140 L CA -0.770 54.038 54.840 -0.053 0.000 0.826 140 L CB 2.059 44.089 42.059 -0.049 0.000 1.291 140 L HN 0.880 nan 8.230 nan 0.000 0.406 141 K N 5.577 125.938 120.400 -0.064 0.000 2.211 141 K HA 0.565 4.886 4.320 0.001 0.000 0.275 141 K C -1.213 175.348 176.600 -0.064 0.000 1.024 141 K CA -0.498 55.747 56.287 -0.070 0.000 0.887 141 K CB 0.832 33.315 32.500 -0.028 0.000 1.084 141 K HN 0.717 nan 8.250 nan 0.000 0.463 142 I N 4.191 124.722 120.570 -0.066 0.000 2.336 142 I HA 0.172 4.343 4.170 0.001 0.000 0.292 142 I C 0.329 176.454 176.117 0.013 0.000 0.991 142 I CA -0.534 60.739 61.300 -0.046 0.000 1.227 142 I CB 1.807 39.764 38.000 -0.072 0.000 1.366 142 I HN 0.738 nan 8.210 nan 0.000 0.466 143 T N 3.189 117.765 114.554 0.037 0.000 2.930 143 T HA 0.559 4.910 4.350 0.001 0.000 0.290 143 T C -0.004 174.807 174.700 0.184 0.000 1.052 143 T CA -0.678 61.504 62.100 0.137 0.000 1.017 143 T CB 2.098 71.045 68.868 0.131 0.000 1.137 143 T HN 0.268 nan 8.240 nan 0.000 0.511 144 L N 0.442 121.817 121.223 0.253 0.000 2.858 144 L HA 0.388 4.728 4.340 0.001 0.000 0.251 144 L C 0.757 177.963 176.870 0.561 0.000 1.149 144 L CA -0.004 55.012 54.840 0.294 0.000 0.955 144 L CB -0.040 42.085 42.059 0.109 0.000 1.289 144 L HN 0.792 nan 8.230 nan 0.000 0.542 145 D N 0.575 121.270 120.400 0.490 0.000 2.359 145 D HA -0.069 4.571 4.640 0.001 0.000 0.273 145 D C 0.900 177.318 176.300 0.197 0.000 1.362 145 D CA 0.225 54.414 54.000 0.316 0.000 1.010 145 D CB 0.528 41.505 40.800 0.296 0.000 1.090 145 D HN 0.115 nan 8.370 nan 0.000 0.521 146 N N 2.944 121.692 118.700 0.078 0.000 2.242 146 N HA -0.239 4.501 4.740 0.001 0.000 0.193 146 N C 1.493 176.788 175.510 -0.358 0.000 1.000 146 N CA 1.498 54.389 53.050 -0.266 0.000 0.885 146 N CB -0.187 38.207 38.487 -0.155 0.000 0.988 146 N HN 0.509 nan 8.380 nan 0.000 0.444 147 A N -1.177 121.478 122.820 -0.275 0.000 2.277 147 A HA -0.059 4.261 4.320 0.001 0.000 0.208 147 A C 0.902 178.208 177.584 -0.464 0.000 1.202 147 A CA 0.716 52.529 52.037 -0.372 0.000 0.762 147 A CB -0.573 18.176 19.000 -0.419 0.000 0.770 147 A HN 0.499 nan 8.150 nan 0.000 0.487 148 Y N -1.285 118.912 120.300 -0.171 0.000 2.426 148 Y HA 0.098 4.648 4.550 0.001 0.000 0.249 148 Y C 2.197 177.996 175.900 -0.168 0.000 1.103 148 Y CA 0.131 58.181 58.100 -0.083 0.000 1.256 148 Y CB 0.001 38.514 38.460 0.087 0.000 1.208 148 Y HN 0.411 nan 8.280 nan 0.000 0.519 149 M N -0.356 118.973 119.600 -0.453 0.000 2.521 149 M HA -0.147 4.334 4.480 0.001 0.000 0.260 149 M C 0.046 176.238 176.300 -0.181 0.000 1.068 149 M CA 1.940 56.874 55.300 -0.609 0.000 1.060 149 M CB -0.272 31.502 32.600 -1.377 0.000 1.398 149 M HN 0.237 nan 8.290 nan 0.000 0.473 150 E N 0.322 120.459 120.200 -0.104 0.000 2.641 150 E HA 0.218 4.568 4.350 0.001 0.000 0.224 150 E C -0.195 176.419 176.600 0.025 0.000 0.951 150 E CA -0.083 56.295 56.400 -0.036 0.000 1.102 150 E CB 0.808 30.465 29.700 -0.071 0.000 1.091 150 E HN 0.458 nan 8.360 nan 0.000 0.507 151 K N 1.471 121.920 120.400 0.083 0.000 2.847 151 K HA 0.309 4.630 4.320 0.001 0.000 0.213 151 K C -1.131 175.578 176.600 0.182 0.000 1.174 151 K CA -0.209 56.172 56.287 0.156 0.000 1.095 151 K CB 0.433 33.090 32.500 0.261 0.000 1.581 151 K HN 0.019 nan 8.250 nan 0.000 0.514 152 C N 1.275 120.649 119.300 0.124 0.000 2.382 152 C HA 0.496 4.956 4.460 0.001 0.000 0.327 152 C C 0.064 175.094 174.990 0.065 0.000 1.250 152 C CA -0.613 58.467 59.018 0.104 0.000 1.707 152 C CB 0.572 28.387 27.740 0.126 0.000 2.272 152 C HN 0.799 nan 8.230 nan 0.000 0.506 153 D N 0.472 120.897 120.400 0.042 0.000 3.236 153 D HA 0.182 4.823 4.640 0.001 0.000 0.325 153 D C 0.577 176.886 176.300 0.015 0.000 1.352 153 D CA -0.507 53.510 54.000 0.029 0.000 0.979 153 D CB 0.014 40.831 40.800 0.027 0.000 1.410 153 D HN 0.422 nan 8.370 nan 0.000 0.588 154 E N 0.000 120.206 120.200 0.009 0.000 2.418 154 E HA -0.074 4.276 4.350 0.001 0.000 0.197 154 E C 0.049 176.644 176.600 -0.008 0.000 1.026 154 E CA 0.960 57.361 56.400 0.001 0.000 0.862 154 E CB -0.545 29.157 29.700 0.003 0.000 0.799 154 E HN 0.458 nan 8.360 nan 0.000 0.518 155 N N 0.290 118.983 118.700 -0.012 0.000 2.348 155 N HA 0.250 4.990 4.740 0.001 0.000 0.183 155 N C 0.186 175.668 175.510 -0.046 0.000 1.094 155 N CA 0.217 53.253 53.050 -0.024 0.000 0.885 155 N CB 0.766 39.243 38.487 -0.016 0.000 1.065 155 N HN 0.159 nan 8.380 nan 0.000 0.472 156 I N -0.493 120.043 120.570 -0.056 0.000 2.828 156 I HA 0.562 4.733 4.170 0.001 0.000 0.302 156 I C -1.556 174.535 176.117 -0.044 0.000 1.101 156 I CA -1.378 59.860 61.300 -0.103 0.000 1.031 156 I CB 2.428 40.281 38.000 -0.246 0.000 1.231 156 I HN -0.262 nan 8.210 nan 0.000 0.427 157 L N 3.389 124.595 121.223 -0.028 0.000 2.526 157 L HA 0.531 4.872 4.340 0.001 0.000 0.263 157 L C -1.994 174.938 176.870 0.103 0.000 0.943 157 L CA 0.001 54.869 54.840 0.046 0.000 0.859 157 L CB 2.059 44.126 42.059 0.014 0.000 1.313 157 L HN 0.756 nan 8.230 nan 0.000 0.406 158 W N 6.371 127.684 121.300 0.021 0.000 2.512 158 W HA 0.786 5.446 4.660 0.001 0.000 0.335 158 W C -1.628 174.924 176.519 0.056 0.000 1.088 158 W CA -0.567 56.812 57.345 0.057 0.000 1.236 158 W CB 1.230 30.753 29.460 0.105 0.000 1.307 158 W HN 0.501 nan 8.180 nan 0.000 0.567 159 L N 5.332 125.876 121.223 -1.132 0.000 2.388 159 L HA 0.276 4.616 4.340 0.001 0.000 0.264 159 L C 0.722 176.729 176.870 -1.438 0.000 0.998 159 L CA -1.019 53.255 54.840 -0.944 0.000 0.817 159 L CB 2.047 43.850 42.059 -0.426 0.000 1.338 159 L HN 0.457 nan 8.230 nan 0.000 0.414 160 D N 0.180 120.110 120.400 -0.784 0.000 2.104 160 D HA -0.197 4.444 4.640 0.001 0.000 0.194 160 D C 0.443 176.657 176.300 -0.143 0.000 0.994 160 D CA 1.869 55.646 54.000 -0.371 0.000 0.830 160 D CB 0.137 40.894 40.800 -0.071 0.000 0.959 160 D HN 0.342 nan 8.370 nan 0.000 0.452 161 Y N 2.674 122.815 120.300 -0.266 0.000 2.730 161 Y HA -0.008 4.542 4.550 0.001 0.000 0.357 161 Y C 1.199 177.002 175.900 -0.161 0.000 1.167 161 Y CA -0.277 57.722 58.100 -0.168 0.000 1.579 161 Y CB -0.218 38.153 38.460 -0.149 0.000 1.262 161 Y HN -0.197 nan 8.280 nan 0.000 0.510 162 K N 2.903 123.240 120.400 -0.106 0.000 2.504 162 K HA -0.063 4.257 4.320 0.001 0.000 0.195 162 K C 0.573 176.996 176.600 -0.296 0.000 1.036 162 K CA 0.707 56.905 56.287 -0.149 0.000 0.984 162 K CB 0.133 32.623 32.500 -0.017 0.000 0.788 162 K HN 0.648 nan 8.250 nan 0.000 0.488 163 N N 0.860 119.161 118.700 -0.666 0.000 2.328 163 N HA 0.115 4.856 4.740 0.001 0.000 0.247 163 N C 0.867 175.857 175.510 -0.866 0.000 1.165 163 N CA -0.063 52.580 53.050 -0.678 0.000 0.873 163 N CB 0.480 38.633 38.487 -0.557 0.000 1.125 163 N HN 0.127 nan 8.380 nan 0.000 0.513 164 I N 0.183 120.322 120.570 -0.719 0.000 2.163 164 I HA -0.326 3.844 4.170 0.001 0.000 0.243 164 I C 1.789 177.806 176.117 -0.168 0.000 1.085 164 I CA 1.434 62.532 61.300 -0.336 0.000 1.347 164 I CB 0.079 38.005 38.000 -0.123 0.000 1.044 164 I HN 0.279 nan 8.210 nan 0.000 0.408 165 C N 0.940 120.153 119.300 -0.145 0.000 2.419 165 C HA -0.112 4.348 4.460 0.001 0.000 0.283 165 C C 2.347 177.297 174.990 -0.067 0.000 1.373 165 C CA 0.570 59.542 59.018 -0.078 0.000 1.781 165 C CB -1.420 26.299 27.740 -0.037 0.000 1.886 165 C HN 0.444 nan 8.230 nan 0.000 0.520 166 K N 1.236 121.577 120.400 -0.100 0.000 2.432 166 K HA 0.005 4.325 4.320 0.001 0.000 0.196 166 K C 1.547 178.128 176.600 -0.032 0.000 1.038 166 K CA 0.960 57.209 56.287 -0.065 0.000 0.986 166 K CB -0.149 32.301 32.500 -0.083 0.000 0.782 166 K HN 0.606 nan 8.250 nan 0.000 0.485 167 V N -4.393 115.509 119.914 -0.020 0.000 3.451 167 V HA 0.311 4.432 4.120 0.001 0.000 0.288 167 V C 0.151 176.257 176.094 0.021 0.000 1.502 167 V CA -0.637 61.677 62.300 0.022 0.000 1.026 167 V CB 0.695 32.566 31.823 0.080 0.000 0.840 167 V HN -0.127 nan 8.190 nan 0.000 0.437 168 V N 3.567 123.482 119.914 0.001 0.000 2.328 168 V HA 0.564 4.684 4.120 0.001 0.000 0.278 168 V C -0.051 176.029 176.094 -0.023 0.000 1.021 168 V CA -0.244 62.052 62.300 -0.007 0.000 0.838 168 V CB 1.175 32.988 31.823 -0.017 0.000 0.999 168 V HN 0.578 nan 8.190 nan 0.000 0.447 169 E N 4.745 124.934 120.200 -0.019 0.000 2.330 169 E HA 0.357 4.708 4.350 0.001 0.000 0.256 169 E C -0.282 176.296 176.600 -0.036 0.000 1.146 169 E CA -0.790 55.596 56.400 -0.024 0.000 0.945 169 E CB 1.342 31.034 29.700 -0.013 0.000 1.182 169 E HN 0.399 nan 8.360 nan 0.000 0.480 170 V N 1.024 120.915 119.914 -0.037 0.000 2.479 170 V HA 0.318 4.439 4.120 0.001 0.000 0.281 170 V C 1.308 177.379 176.094 -0.037 0.000 1.031 170 V CA 1.891 64.164 62.300 -0.045 0.000 1.038 170 V CB -0.062 31.737 31.823 -0.041 0.000 0.981 170 V HN 0.965 nan 8.190 nan 0.000 0.478 171 G N 4.168 112.941 108.800 -0.045 0.000 2.259 171 G HA2 -0.216 3.745 3.960 0.001 0.000 0.217 171 G HA3 -0.216 3.745 3.960 0.001 0.000 0.217 171 G C 0.472 175.349 174.900 -0.038 0.000 1.001 171 G CA 0.057 45.134 45.100 -0.038 0.000 0.627 171 G HN 0.704 nan 8.290 nan 0.000 0.501 172 S N 1.544 117.221 115.700 -0.037 0.000 2.568 172 S HA 0.427 4.897 4.470 0.001 0.000 0.282 172 S C 0.389 174.950 174.600 -0.066 0.000 1.338 172 S CA 0.246 58.427 58.200 -0.032 0.000 1.045 172 S CB 1.017 64.204 63.200 -0.022 0.000 0.873 172 S HN 0.474 nan 8.310 nan 0.000 0.516 173 K N 1.897 122.252 120.400 -0.074 0.000 2.138 173 K HA 0.524 4.844 4.320 0.001 0.000 0.263 173 K C -0.658 175.780 176.600 -0.270 0.000 0.965 173 K CA -0.332 55.836 56.287 -0.198 0.000 0.868 173 K CB 1.144 33.507 32.500 -0.229 0.000 1.083 173 K HN 0.479 nan 8.250 nan 0.000 0.443 174 I N 2.962 123.312 120.570 -0.366 0.000 2.474 174 I HA 0.282 4.453 4.170 0.001 0.000 0.294 174 I C -0.994 174.851 176.117 -0.453 0.000 1.005 174 I CA -1.026 60.108 61.300 -0.276 0.000 1.113 174 I CB 1.077 38.993 38.000 -0.139 0.000 1.289 174 I HN 0.452 nan 8.210 nan 0.000 0.436 175 Y N 4.755 125.048 120.300 -0.011 0.000 2.352 175 Y HA 0.566 5.116 4.550 0.001 0.000 0.339 175 Y C -0.121 175.778 175.900 -0.002 0.000 0.992 175 Y CA -0.812 57.286 58.100 -0.004 0.000 1.100 175 Y CB 1.850 40.310 38.460 0.000 0.000 1.192 175 Y HN 0.138 nan 8.280 nan 0.000 0.458 176 V N 2.426 122.413 119.914 0.122 0.000 2.604 176 V HA 0.331 4.451 4.120 0.001 0.000 0.305 176 V C -0.747 175.400 176.094 0.089 0.000 1.043 176 V CA -1.209 61.140 62.300 0.081 0.000 0.888 176 V CB 1.644 33.489 31.823 0.037 0.000 0.995 176 V HN 0.846 nan 8.190 nan 0.000 0.429 177 D N 3.823 124.271 120.400 0.081 0.000 3.241 177 D HA -0.133 4.507 4.640 0.001 0.000 0.248 177 D C 0.133 176.477 176.300 0.074 0.000 1.093 177 D CA 0.920 54.964 54.000 0.074 0.000 0.940 177 D CB -0.736 40.101 40.800 0.061 0.000 0.980 177 D HN 0.890 nan 8.370 nan 0.000 0.421 178 D N 0.450 120.895 120.400 0.075 0.000 2.811 178 D HA -0.172 4.468 4.640 0.001 0.000 0.231 178 D C 1.320 177.648 176.300 0.045 0.000 1.157 178 D CA 2.366 56.400 54.000 0.057 0.000 0.716 178 D CB -1.459 39.370 40.800 0.049 0.000 1.077 178 D HN 1.210 nan 8.370 nan 0.000 0.428 179 G N -1.196 107.653 108.800 0.082 0.000 2.184 179 G HA2 -0.394 3.567 3.960 0.001 0.000 0.264 179 G HA3 -0.394 3.567 3.960 0.001 0.000 0.264 179 G C 1.148 176.133 174.900 0.142 0.000 0.975 179 G CA 0.559 45.721 45.100 0.104 0.000 0.642 179 G HN 0.496 nan 8.290 nan 0.000 0.536 180 L N -0.311 120.973 121.223 0.102 0.000 2.027 180 L HA 0.131 4.471 4.340 0.001 0.000 0.206 180 L C 1.451 178.377 176.870 0.094 0.000 1.074 180 L CA 0.859 55.748 54.840 0.083 0.000 0.745 180 L CB -0.330 41.763 42.059 0.057 0.000 0.898 180 L HN 0.187 nan 8.230 nan 0.000 0.433 181 I N -0.179 120.445 120.570 0.091 0.000 2.396 181 I HA 0.136 4.306 4.170 0.001 0.000 0.292 181 I C 0.253 176.398 176.117 0.047 0.000 0.999 181 I CA 0.348 61.681 61.300 0.055 0.000 1.310 181 I CB 1.293 39.311 38.000 0.030 0.000 1.404 181 I HN -0.066 nan 8.210 nan 0.000 0.496 182 S N 7.341 123.025 115.700 -0.027 0.000 2.594 182 S HA 0.774 5.244 4.470 0.001 0.000 0.296 182 S C -0.915 173.566 174.600 -0.198 0.000 1.124 182 S CA -0.589 57.490 58.200 -0.200 0.000 1.011 182 S CB 0.852 63.951 63.200 -0.168 0.000 1.016 182 S HN 0.429 nan 8.310 nan 0.000 0.485 183 L N 3.502 124.568 121.223 -0.261 0.000 2.319 183 L HA 0.659 5.000 4.340 0.001 0.000 0.267 183 L C -0.234 176.517 176.870 -0.198 0.000 1.011 183 L CA -0.795 53.938 54.840 -0.180 0.000 0.818 183 L CB 2.029 44.004 42.059 -0.140 0.000 1.316 183 L HN 0.625 nan 8.230 nan 0.000 0.432 184 Q N 1.031 120.748 119.800 -0.138 0.000 2.310 184 Q HA 0.421 4.761 4.340 0.001 0.000 0.270 184 Q C -1.416 174.522 176.000 -0.104 0.000 1.025 184 Q CA -0.693 55.038 55.803 -0.119 0.000 0.772 184 Q CB 2.359 31.042 28.738 -0.092 0.000 1.253 184 Q HN 0.458 nan 8.270 nan 0.000 0.450 185 V N 5.583 125.436 119.914 -0.102 0.000 2.485 185 V HA -0.021 4.099 4.120 0.001 0.000 0.287 185 V C 0.760 176.798 176.094 -0.093 0.000 1.022 185 V CA 0.459 62.697 62.300 -0.103 0.000 1.067 185 V CB 0.701 32.466 31.823 -0.096 0.000 0.967 185 V HN 0.814 nan 8.190 nan 0.000 0.479 186 K N 3.200 123.538 120.400 -0.104 0.000 2.240 186 K HA 0.193 4.514 4.320 0.001 0.000 0.202 186 K C 0.342 176.882 176.600 -0.100 0.000 1.053 186 K CA 0.681 56.915 56.287 -0.089 0.000 0.973 186 K CB 0.364 32.814 32.500 -0.083 0.000 0.924 186 K HN 0.653 nan 8.250 nan 0.000 0.477 187 Q N 1.479 121.192 119.800 -0.146 0.000 2.394 187 Q HA 0.225 4.566 4.340 0.001 0.000 0.261 187 Q C -0.970 174.890 176.000 -0.232 0.000 1.023 187 Q CA -0.268 55.434 55.803 -0.168 0.000 0.720 187 Q CB 2.209 30.834 28.738 -0.188 0.000 1.241 187 Q HN -0.050 nan 8.270 nan 0.000 0.483 188 K N 2.024 122.336 120.400 -0.147 0.000 2.310 188 K HA 0.281 4.602 4.320 0.001 0.000 0.290 188 K C 0.200 176.752 176.600 -0.081 0.000 1.077 188 K CA 0.003 56.214 56.287 -0.126 0.000 0.922 188 K CB 0.526 32.984 32.500 -0.070 0.000 1.057 188 K HN 0.729 nan 8.250 nan 0.000 0.479 189 G N 2.678 111.431 108.800 -0.078 0.000 2.672 189 G HA2 0.268 4.228 3.960 0.001 0.000 0.200 189 G HA3 0.268 4.228 3.960 0.001 0.000 0.200 189 G C 0.496 175.506 174.900 0.183 0.000 1.819 189 G CA 0.737 45.949 45.100 0.187 0.000 0.902 189 G HN 0.678 nan 8.290 nan 0.000 0.512 190 A N -1.410 121.555 122.820 0.243 0.000 2.260 190 A HA 0.269 4.590 4.320 0.001 0.000 0.153 190 A C 0.957 178.603 177.584 0.104 0.000 1.906 190 A CA 1.265 53.373 52.037 0.117 0.000 1.444 190 A CB 0.154 19.201 19.000 0.078 0.000 1.615 190 A HN 0.431 nan 8.150 nan 0.000 0.356 191 D N -0.953 119.560 120.400 0.188 0.000 2.490 191 D HA 0.298 4.938 4.640 0.001 0.000 0.246 191 D C 0.197 176.647 176.300 0.251 0.000 1.196 191 D CA 0.374 54.450 54.000 0.128 0.000 0.812 191 D CB 0.140 40.953 40.800 0.023 0.000 1.191 191 D HN 0.496 nan 8.370 nan 0.000 0.531 192 F N 0.223 120.163 119.950 -0.018 0.000 2.692 192 F HA 0.792 5.319 4.527 0.001 0.000 0.320 192 F C -2.119 173.659 175.800 -0.037 0.000 1.123 192 F CA -2.378 55.608 58.000 -0.024 0.000 0.961 192 F CB 0.812 39.805 39.000 -0.012 0.000 1.383 192 F HN -0.255 nan 8.300 nan 0.000 0.483 193 L N 1.391 122.445 121.223 -0.281 0.000 2.445 193 L HA 0.708 5.048 4.340 0.001 0.000 0.262 193 L C -1.405 175.224 176.870 -0.401 0.000 0.974 193 L CA -1.174 53.422 54.840 -0.407 0.000 0.822 193 L CB 2.455 44.396 42.059 -0.197 0.000 1.339 193 L HN 0.548 nan 8.230 nan 0.000 0.409 194 V N 1.096 120.771 119.914 -0.398 0.000 2.350 194 V HA 0.502 4.622 4.120 0.001 0.000 0.285 194 V C 0.211 176.198 176.094 -0.179 0.000 1.014 194 V CA -0.357 61.783 62.300 -0.267 0.000 0.831 194 V CB 1.641 33.303 31.823 -0.268 0.000 1.000 194 V HN 0.914 nan 8.190 nan 0.000 0.433 195 T N 1.382 115.855 114.554 -0.135 0.000 2.938 195 T HA 0.769 5.120 4.350 0.001 0.000 0.285 195 T C -0.639 174.008 174.700 -0.087 0.000 1.028 195 T CA -0.794 61.240 62.100 -0.110 0.000 1.005 195 T CB 2.510 71.313 68.868 -0.107 0.000 1.157 195 T HN 0.593 nan 8.240 nan 0.000 0.550 196 E N 0.450 120.602 120.200 -0.081 0.000 2.224 196 E HA 0.507 4.858 4.350 0.001 0.000 0.265 196 E C -1.141 175.420 176.600 -0.065 0.000 0.878 196 E CA -0.964 55.397 56.400 -0.064 0.000 0.759 196 E CB 1.816 31.482 29.700 -0.056 0.000 1.164 196 E HN 0.571 nan 8.360 nan 0.000 0.414 197 V N 5.025 124.907 119.914 -0.052 0.000 2.458 197 V HA -0.059 4.062 4.120 0.001 0.000 0.287 197 V C 1.396 177.463 176.094 -0.045 0.000 1.009 197 V CA 0.647 62.917 62.300 -0.049 0.000 1.091 197 V CB 0.776 32.580 31.823 -0.032 0.000 0.960 197 V HN 0.894 nan 8.190 nan 0.000 0.476 198 E N 4.240 124.406 120.200 -0.056 0.000 2.051 198 E HA -0.077 4.274 4.350 0.001 0.000 0.189 198 E C 0.346 176.934 176.600 -0.021 0.000 0.979 198 E CA 0.985 57.359 56.400 -0.044 0.000 0.803 198 E CB 0.321 29.984 29.700 -0.061 0.000 0.761 198 E HN 0.970 nan 8.360 nan 0.000 0.451 199 N N -0.803 117.888 118.700 -0.015 0.000 2.371 199 N HA 0.334 5.075 4.740 0.001 0.000 0.291 199 N C -0.317 175.194 175.510 0.003 0.000 1.053 199 N CA -0.484 52.567 53.050 0.003 0.000 0.870 199 N CB 1.749 40.248 38.487 0.021 0.000 1.503 199 N HN 0.047 nan 8.380 nan 0.000 0.485 200 G N 0.178 108.980 108.800 0.003 0.000 2.716 200 G HA2 0.524 4.484 3.960 0.001 0.000 0.251 200 G HA3 0.524 4.484 3.960 0.001 0.000 0.251 200 G C 0.163 175.070 174.900 0.011 0.000 1.224 200 G CA 0.076 45.178 45.100 0.004 0.000 0.891 200 G HN 0.949 nan 8.290 nan 0.000 0.561 201 G N -2.025 106.782 108.800 0.012 0.000 2.313 201 G HA2 0.460 4.420 3.960 0.001 0.000 0.296 201 G HA3 0.460 4.420 3.960 0.001 0.000 0.296 201 G C -0.947 173.963 174.900 0.016 0.000 1.356 201 G CA 0.242 45.352 45.100 0.017 0.000 0.833 201 G HN 1.153 nan 8.290 nan 0.000 0.552 202 S N -0.758 114.953 115.700 0.019 0.000 2.438 202 S HA 0.581 5.052 4.470 0.001 0.000 0.293 202 S C -0.375 174.239 174.600 0.022 0.000 1.141 202 S CA -0.527 57.684 58.200 0.018 0.000 1.080 202 S CB 0.759 63.969 63.200 0.018 0.000 0.978 202 S HN 1.132 nan 8.310 nan 0.000 0.479 203 L N 6.284 127.520 121.223 0.022 0.000 2.272 203 L HA 0.799 5.139 4.340 0.001 0.000 0.289 203 L C 0.468 177.356 176.870 0.030 0.000 1.032 203 L CA 0.239 55.095 54.840 0.027 0.000 0.810 203 L CB 0.849 42.923 42.059 0.026 0.000 1.205 203 L HN 0.755 nan 8.230 nan 0.000 0.422 204 G N 2.690 111.510 108.800 0.034 0.000 2.753 204 G HA2 0.576 4.536 3.960 0.001 0.000 0.285 204 G HA3 0.576 4.536 3.960 0.001 0.000 0.285 204 G C -0.870 174.058 174.900 0.046 0.000 1.344 204 G CA -0.627 44.493 45.100 0.034 0.000 1.050 204 G HN 0.635 nan 8.290 nan 0.000 0.532 205 S N -0.785 114.942 115.700 0.045 0.000 2.645 205 S HA 0.297 4.767 4.470 0.001 0.000 0.266 205 S C 0.201 174.846 174.600 0.075 0.000 1.258 205 S CA -0.519 57.719 58.200 0.064 0.000 0.990 205 S CB 0.876 64.108 63.200 0.053 0.000 0.967 205 S HN 0.574 nan 8.310 nan 0.000 0.556 206 K N -0.105 120.358 120.400 0.106 0.000 3.264 206 K HA -0.185 4.135 4.320 0.001 0.000 0.267 206 K C -0.590 176.081 176.600 0.117 0.000 0.886 206 K CA 0.612 56.974 56.287 0.125 0.000 0.665 206 K CB -1.060 31.516 32.500 0.126 0.000 1.447 206 K HN 0.237 nan 8.250 nan 0.000 0.464 207 K N 0.399 120.857 120.400 0.097 0.000 2.154 207 K HA 0.232 4.553 4.320 0.001 0.000 0.264 207 K C 0.928 177.578 176.600 0.085 0.000 1.008 207 K CA -0.097 56.243 56.287 0.089 0.000 0.937 207 K CB 0.879 33.421 32.500 0.070 0.000 1.002 207 K HN 0.296 nan 8.250 nan 0.000 0.469 208 G N 0.268 109.122 108.800 0.091 0.000 2.442 208 G HA2 0.380 4.341 3.960 0.001 0.000 0.249 208 G HA3 0.380 4.341 3.960 0.001 0.000 0.249 208 G C -0.695 174.241 174.900 0.061 0.000 1.263 208 G CA -0.416 44.731 45.100 0.078 0.000 0.846 208 G HN 0.226 nan 8.290 nan 0.000 0.555 209 V N 2.459 122.392 119.914 0.032 0.000 2.540 209 V HA 0.366 4.487 4.120 0.001 0.000 0.302 209 V C -0.482 175.621 176.094 0.016 0.000 1.035 209 V CA -0.993 61.324 62.300 0.028 0.000 0.873 209 V CB 2.028 33.848 31.823 -0.006 0.000 0.992 209 V HN 0.787 nan 8.190 nan 0.000 0.428 210 N N 3.650 122.394 118.700 0.073 0.000 2.321 210 N HA 0.716 5.456 4.740 0.001 0.000 0.299 210 N C -1.108 174.469 175.510 0.112 0.000 1.048 210 N CA -0.548 52.544 53.050 0.070 0.000 0.836 210 N CB 2.106 40.648 38.487 0.091 0.000 1.269 210 N HN 0.560 nan 8.380 nan 0.000 0.486 211 L N 2.626 123.882 121.223 0.053 0.000 2.495 211 L HA 0.451 4.791 4.340 0.001 0.000 0.248 211 L C -2.419 174.494 176.870 0.071 0.000 1.229 211 L CA -1.691 53.190 54.840 0.069 0.000 0.942 211 L CB 0.949 43.029 42.059 0.034 0.000 1.242 211 L HN 0.271 nan 8.230 nan 0.000 0.484 212 P HA 0.175 nan 4.420 nan 0.000 0.267 212 P C 0.992 178.341 177.300 0.083 0.000 1.209 212 P CA 0.664 63.817 63.100 0.088 0.000 0.763 212 P CB 1.288 33.050 31.700 0.103 0.000 0.816 213 G N 2.366 111.211 108.800 0.075 0.000 2.527 213 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 213 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 213 G C 0.509 175.442 174.900 0.055 0.000 1.177 213 G CA -0.001 45.141 45.100 0.070 0.000 0.695 213 G HN 0.847 nan 8.290 nan 0.000 0.517 214 A N 0.682 123.532 122.820 0.051 0.000 2.483 214 A HA 0.664 4.985 4.320 0.001 0.000 0.238 214 A C 0.891 178.500 177.584 0.042 0.000 1.070 214 A CA 1.402 53.468 52.037 0.049 0.000 0.770 214 A CB 0.462 19.498 19.000 0.060 0.000 1.008 214 A HN 2.161 nan 8.150 nan 0.000 0.497 215 A N 2.660 125.508 122.820 0.046 0.000 3.079 215 A HA 0.499 4.820 4.320 0.001 0.000 0.315 215 A C 0.365 177.979 177.584 0.051 0.000 1.334 215 A CA -0.067 51.991 52.037 0.035 0.000 1.048 215 A CB -0.994 18.023 19.000 0.030 0.000 1.156 215 A HN 2.017 nan 8.150 nan 0.000 0.523 216 V N -0.156 119.765 119.914 0.012 0.000 2.788 216 V HA 0.147 4.268 4.120 0.001 0.000 0.307 216 V C 0.573 176.662 176.094 -0.009 0.000 1.069 216 V CA 0.702 62.984 62.300 -0.030 0.000 1.173 216 V CB 0.384 32.001 31.823 -0.343 0.000 0.925 216 V HN 0.721 nan 8.190 nan 0.000 0.492 217 D N 2.642 123.100 120.400 0.096 0.000 2.369 217 D HA 0.146 4.786 4.640 0.001 0.000 0.211 217 D C 0.634 176.950 176.300 0.027 0.000 1.077 217 D CA -0.309 53.734 54.000 0.072 0.000 0.842 217 D CB -0.337 40.534 40.800 0.119 0.000 0.947 217 D HN 0.596 nan 8.370 nan 0.000 0.509 218 L N 1.187 122.379 121.223 -0.052 0.000 2.628 218 L HA 0.052 4.392 4.340 0.001 0.000 0.292 218 L C -1.702 175.149 176.870 -0.031 0.000 1.250 218 L CA -0.996 53.806 54.840 -0.064 0.000 0.892 218 L CB -0.373 41.565 42.059 -0.201 0.000 1.138 218 L HN -0.087 nan 8.230 nan 0.000 0.502 219 P HA -0.036 nan 4.420 nan 0.000 0.266 219 P C 0.159 177.471 177.300 0.019 0.000 1.193 219 P CA 0.078 63.188 63.100 0.017 0.000 0.770 219 P CB 0.749 32.467 31.700 0.029 0.000 0.836 220 A N 2.767 125.605 122.820 0.029 0.000 1.877 220 A HA -0.040 4.280 4.320 0.001 0.000 0.216 220 A C 0.691 178.308 177.584 0.054 0.000 1.186 220 A CA 1.571 53.634 52.037 0.044 0.000 0.620 220 A CB -0.618 18.404 19.000 0.037 0.000 0.822 220 A HN 0.430 nan 8.150 nan 0.000 0.443 221 V N 1.116 121.057 119.914 0.046 0.000 2.349 221 V HA 0.419 4.539 4.120 0.001 0.000 0.284 221 V C 0.217 176.339 176.094 0.048 0.000 1.014 221 V CA -0.328 62.001 62.300 0.049 0.000 0.826 221 V CB 0.870 32.720 31.823 0.043 0.000 1.009 221 V HN 0.553 nan 8.190 nan 0.000 0.431 222 S N 2.556 118.287 115.700 0.052 0.000 2.661 222 S HA 0.342 4.813 4.470 0.001 0.000 0.265 222 S C 1.028 175.661 174.600 0.055 0.000 1.225 222 S CA -0.031 58.199 58.200 0.051 0.000 0.986 222 S CB 1.510 64.741 63.200 0.051 0.000 1.008 222 S HN 0.635 nan 8.310 nan 0.000 0.565 223 E N 0.861 121.093 120.200 0.053 0.000 2.077 223 E HA -0.162 4.188 4.350 0.001 0.000 0.193 223 E C 1.910 178.548 176.600 0.064 0.000 0.989 223 E CA 1.783 58.215 56.400 0.054 0.000 0.800 223 E CB -0.379 29.349 29.700 0.047 0.000 0.746 223 E HN 0.771 nan 8.360 nan 0.000 0.452 224 K N 0.012 120.451 120.400 0.065 0.000 2.097 224 K HA -0.150 4.171 4.320 0.001 0.000 0.205 224 K C 1.465 178.131 176.600 0.109 0.000 1.050 224 K CA 1.633 57.966 56.287 0.078 0.000 0.938 224 K CB -0.067 32.476 32.500 0.072 0.000 0.718 224 K HN 0.073 nan 8.250 nan 0.000 0.442 225 D N 0.969 121.424 120.400 0.092 0.000 2.117 225 D HA -0.161 4.480 4.640 0.001 0.000 0.197 225 D C 1.985 178.333 176.300 0.080 0.000 0.987 225 D CA 1.169 55.220 54.000 0.086 0.000 0.829 225 D CB -0.109 40.733 40.800 0.069 0.000 0.961 225 D HN 0.312 nan 8.370 nan 0.000 0.460 226 I N 0.994 121.610 120.570 0.076 0.000 2.226 226 I HA -0.272 3.898 4.170 0.001 0.000 0.245 226 I C 2.436 178.616 176.117 0.104 0.000 1.100 226 I CA 0.976 62.321 61.300 0.074 0.000 1.374 226 I CB -0.088 37.949 38.000 0.063 0.000 1.057 226 I HN -0.041 nan 8.210 nan 0.000 0.413 227 Q N 0.473 120.356 119.800 0.138 0.000 2.046 227 Q HA -0.188 4.153 4.340 0.001 0.000 0.200 227 Q C 1.833 178.020 176.000 0.312 0.000 0.975 227 Q CA 1.453 57.385 55.803 0.215 0.000 0.836 227 Q CB -0.588 28.271 28.738 0.201 0.000 0.896 227 Q HN 0.505 nan 8.270 nan 0.000 0.428 228 D N 0.373 120.959 120.400 0.311 0.000 2.144 228 D HA -0.113 4.528 4.640 0.001 0.000 0.199 228 D C 2.113 178.453 176.300 0.067 0.000 0.984 228 D CA 0.704 54.883 54.000 0.299 0.000 0.834 228 D CB -0.052 40.906 40.800 0.264 0.000 0.955 228 D HN 0.212 nan 8.370 nan 0.000 0.465 229 L N 0.510 121.752 121.223 0.032 0.000 2.093 229 L HA -0.125 4.216 4.340 0.001 0.000 0.208 229 L C 2.406 179.281 176.870 0.009 0.000 1.085 229 L CA 1.044 55.869 54.840 -0.025 0.000 0.755 229 L CB -0.144 41.909 42.059 -0.011 0.000 0.904 229 L HN -0.069 nan 8.230 nan 0.000 0.435 230 K N -0.654 119.788 120.400 0.071 0.000 2.103 230 K HA -0.167 4.154 4.320 0.001 0.000 0.204 230 K C 2.042 178.687 176.600 0.075 0.000 1.052 230 K CA 1.202 57.530 56.287 0.069 0.000 0.945 230 K CB -0.183 32.377 32.500 0.099 0.000 0.722 230 K HN 0.100 nan 8.250 nan 0.000 0.443 231 F N 1.622 121.534 119.950 -0.062 0.000 2.171 231 F HA -0.115 4.413 4.527 0.001 0.000 0.300 231 F C 1.954 177.680 175.800 -0.122 0.000 1.090 231 F CA 1.567 59.479 58.000 -0.146 0.000 1.293 231 F CB -0.635 38.111 39.000 -0.423 0.000 1.013 231 F HN -0.017 nan 8.300 nan 0.000 0.486 232 G N 0.388 109.126 108.800 -0.104 0.000 2.480 232 G HA2 -0.266 3.694 3.960 0.001 0.000 0.216 232 G HA3 -0.266 3.694 3.960 0.001 0.000 0.216 232 G C 1.725 176.494 174.900 -0.219 0.000 1.200 232 G CA 1.587 46.557 45.100 -0.215 0.000 0.782 232 G HN 0.331 nan 8.290 nan 0.000 0.554 233 V N 1.040 120.871 119.914 -0.139 0.000 2.392 233 V HA -0.220 3.900 4.120 0.001 0.000 0.249 233 V C 2.664 178.677 176.094 -0.136 0.000 1.059 233 V CA 2.382 64.616 62.300 -0.110 0.000 1.051 233 V CB -0.717 31.070 31.823 -0.061 0.000 0.658 233 V HN 0.507 nan 8.190 nan 0.000 0.455 234 E N -0.156 119.940 120.200 -0.173 0.000 2.077 234 E HA -0.218 4.132 4.350 0.001 0.000 0.193 234 E C 2.154 178.599 176.600 -0.258 0.000 0.989 234 E CA 1.120 57.408 56.400 -0.185 0.000 0.800 234 E CB -0.178 29.413 29.700 -0.181 0.000 0.746 234 E HN 0.543 nan 8.360 nan 0.000 0.452 235 Q N 0.613 120.162 119.800 -0.419 0.000 2.444 235 Q HA -0.048 4.293 4.340 0.001 0.000 0.206 235 Q C -0.324 175.555 176.000 -0.201 0.000 0.948 235 Q CA 0.464 56.044 55.803 -0.372 0.000 0.946 235 Q CB 0.129 28.522 28.738 -0.575 0.000 1.027 235 Q HN 0.233 nan 8.270 nan 0.000 0.513 236 D N -0.100 120.204 120.400 -0.161 0.000 2.705 236 D HA -0.146 4.494 4.640 0.001 0.000 0.240 236 D C -0.287 175.960 176.300 -0.088 0.000 1.137 236 D CA 0.508 54.449 54.000 -0.099 0.000 0.677 236 D CB -0.976 39.785 40.800 -0.066 0.000 1.049 236 D HN 0.153 nan 8.370 nan 0.000 0.427 237 V N -2.622 117.224 119.914 -0.114 0.000 3.133 237 V HA 0.396 4.516 4.120 0.001 0.000 0.305 237 V C 1.332 177.377 176.094 -0.082 0.000 1.084 237 V CA 0.162 62.400 62.300 -0.103 0.000 1.089 237 V CB 1.557 33.295 31.823 -0.143 0.000 1.073 237 V HN 0.080 nan 8.190 nan 0.000 0.477 238 D N 1.779 122.135 120.400 -0.075 0.000 2.301 238 D HA 0.172 4.813 4.640 0.001 0.000 0.206 238 D C 0.629 176.885 176.300 -0.073 0.000 0.979 238 D CA 1.371 55.343 54.000 -0.046 0.000 0.874 238 D CB 0.530 41.328 40.800 -0.005 0.000 0.968 238 D HN 0.804 nan 8.370 nan 0.000 0.510 239 M N -1.358 118.147 119.600 -0.157 0.000 2.603 239 M HA 0.470 4.951 4.480 0.001 0.000 0.275 239 M C -1.888 174.210 176.300 -0.337 0.000 1.226 239 M CA -0.893 54.284 55.300 -0.204 0.000 0.870 239 M CB 2.995 35.478 32.600 -0.195 0.000 1.716 239 M HN -0.421 nan 8.290 nan 0.000 0.482 240 V N 2.432 122.192 119.914 -0.255 0.000 2.487 240 V HA 0.565 4.685 4.120 0.001 0.000 0.298 240 V C -1.458 174.581 176.094 -0.092 0.000 1.028 240 V CA -0.327 61.827 62.300 -0.242 0.000 0.860 240 V CB 1.908 33.652 31.823 -0.133 0.000 0.991 240 V HN 0.674 nan 8.190 nan 0.000 0.427 241 F N 4.073 123.979 119.950 -0.073 0.000 2.350 241 F HA 0.625 5.152 4.527 0.001 0.000 0.365 241 F C 0.732 176.485 175.800 -0.078 0.000 1.122 241 F CA -1.405 56.553 58.000 -0.070 0.000 1.139 241 F CB 1.110 40.073 39.000 -0.063 0.000 1.220 241 F HN 0.505 nan 8.300 nan 0.000 0.499 242 A N 2.975 125.860 122.820 0.107 0.000 2.310 242 A HA 0.540 4.860 4.320 0.001 0.000 0.300 242 A C 0.317 177.888 177.584 -0.021 0.000 1.269 242 A CA -0.401 51.654 52.037 0.031 0.000 0.909 242 A CB -0.113 18.898 19.000 0.017 0.000 1.144 242 A HN 0.611 nan 8.150 nan 0.000 0.540 243 S N 1.471 117.143 115.700 -0.047 0.000 2.565 243 S HA 0.424 4.895 4.470 0.001 0.000 0.276 243 S C 0.111 174.653 174.600 -0.097 0.000 1.326 243 S CA -0.148 57.920 58.200 -0.221 0.000 1.045 243 S CB -0.315 62.746 63.200 -0.233 0.000 0.918 243 S HN 0.788 nan 8.310 nan 0.000 0.505 244 F N -0.837 119.113 119.950 -0.001 0.000 3.100 244 F HA -0.180 4.348 4.527 0.001 0.000 0.284 244 F C 0.378 176.174 175.800 -0.007 0.000 0.875 244 F CA -0.247 57.749 58.000 -0.007 0.000 1.039 244 F CB -1.608 37.381 39.000 -0.018 0.000 1.111 244 F HN 0.424 nan 8.300 nan 0.000 0.575 245 I N 1.605 122.219 120.570 0.074 0.000 2.845 245 I HA -0.113 4.057 4.170 0.001 0.000 0.290 245 I C 1.529 177.677 176.117 0.051 0.000 1.202 245 I CA 0.966 62.294 61.300 0.046 0.000 1.406 245 I CB 0.447 38.446 38.000 -0.003 0.000 1.383 245 I HN 0.333 nan 8.210 nan 0.000 0.549 246 R N 5.596 126.123 120.500 0.045 0.000 2.308 246 R HA 0.154 4.494 4.340 0.001 0.000 0.202 246 R C -0.061 176.243 176.300 0.006 0.000 0.898 246 R CA 0.139 56.262 56.100 0.037 0.000 1.046 246 R CB 0.453 30.776 30.300 0.039 0.000 1.026 246 R HN 0.656 nan 8.270 nan 0.000 0.512 247 K N -2.871 117.517 120.400 -0.021 0.000 2.685 247 K HA 0.392 4.712 4.320 0.001 0.000 0.290 247 K C -0.174 176.365 176.600 -0.102 0.000 1.018 247 K CA -0.255 56.001 56.287 -0.050 0.000 0.860 247 K CB 0.622 33.102 32.500 -0.033 0.000 1.498 247 K HN -0.167 nan 8.250 nan 0.000 0.390 248 A N 1.107 123.835 122.820 -0.153 0.000 1.948 248 A HA -0.217 4.103 4.320 0.001 0.000 0.220 248 A C 2.064 179.415 177.584 -0.388 0.000 1.177 248 A CA 2.611 54.463 52.037 -0.309 0.000 0.636 248 A CB -1.233 17.577 19.000 -0.318 0.000 0.815 248 A HN 0.873 nan 8.150 nan 0.000 0.449 249 S N 0.017 115.626 115.700 -0.151 0.000 2.442 249 S HA -0.172 4.299 4.470 0.001 0.000 0.236 249 S C 1.261 175.858 174.600 -0.004 0.000 1.007 249 S CA 1.471 59.667 58.200 -0.007 0.000 0.965 249 S CB -0.486 62.742 63.200 0.045 0.000 0.773 249 S HN 0.537 nan 8.310 nan 0.000 0.504 250 D N 1.663 122.037 120.400 -0.044 0.000 2.123 250 D HA 0.003 4.644 4.640 0.001 0.000 0.200 250 D C 2.038 178.326 176.300 -0.021 0.000 0.976 250 D CA 0.976 54.967 54.000 -0.015 0.000 0.831 250 D CB -0.447 40.346 40.800 -0.012 0.000 0.974 250 D HN 0.336 nan 8.370 nan 0.000 0.469 251 V N 0.286 120.148 119.914 -0.087 0.000 2.427 251 V HA -0.215 3.905 4.120 0.001 0.000 0.248 251 V C 1.841 177.937 176.094 0.004 0.000 1.051 251 V CA 1.575 63.829 62.300 -0.076 0.000 1.048 251 V CB -0.707 31.024 31.823 -0.153 0.000 0.666 251 V HN 0.362 nan 8.190 nan 0.000 0.456 252 H N -0.251 118.814 119.070 -0.008 0.000 2.456 252 H HA -0.107 4.450 4.556 0.001 0.000 0.296 252 H C 2.407 177.735 175.328 -0.001 0.000 1.079 252 H CA 1.255 57.300 56.048 -0.006 0.000 1.322 252 H CB 0.282 30.040 29.762 -0.006 0.000 1.388 252 H HN 0.526 nan 8.280 nan 0.000 0.538 253 E N 0.301 120.570 120.200 0.116 0.000 2.046 253 E HA -0.117 4.233 4.350 0.001 0.000 0.190 253 E C 2.391 179.022 176.600 0.052 0.000 0.982 253 E CA 0.988 57.431 56.400 0.071 0.000 0.800 253 E CB 0.127 29.859 29.700 0.052 0.000 0.756 253 E HN 0.209 nan 8.360 nan 0.000 0.449 254 V N 1.790 121.729 119.914 0.042 0.000 2.380 254 V HA -0.286 3.834 4.120 0.001 0.000 0.251 254 V C 2.349 178.458 176.094 0.026 0.000 1.063 254 V CA 1.619 63.935 62.300 0.026 0.000 1.055 254 V CB -0.556 31.276 31.823 0.014 0.000 0.657 254 V HN 0.212 nan 8.190 nan 0.000 0.455 255 R N 0.277 120.802 120.500 0.043 0.000 2.070 255 R HA -0.172 4.169 4.340 0.001 0.000 0.233 255 R C 2.377 178.693 176.300 0.026 0.000 1.137 255 R CA 1.736 57.859 56.100 0.039 0.000 0.945 255 R CB -0.564 29.776 30.300 0.067 0.000 0.845 255 R HN 0.429 nan 8.270 nan 0.000 0.430 256 K N 0.764 121.183 120.400 0.032 0.000 2.074 256 K HA -0.124 4.196 4.320 0.001 0.000 0.209 256 K C 1.951 178.561 176.600 0.017 0.000 1.048 256 K CA 1.382 57.681 56.287 0.019 0.000 0.926 256 K CB -0.304 32.209 32.500 0.023 0.000 0.713 256 K HN -0.034 nan 8.250 nan 0.000 0.444 257 V N 0.841 120.768 119.914 0.021 0.000 2.270 257 V HA -0.214 3.907 4.120 0.001 0.000 0.245 257 V C 2.264 178.365 176.094 0.011 0.000 1.043 257 V CA 1.856 64.168 62.300 0.020 0.000 1.014 257 V CB -0.441 31.396 31.823 0.023 0.000 0.645 257 V HN 0.301 nan 8.190 nan 0.000 0.447 258 L N 0.226 121.452 121.223 0.004 0.000 2.189 258 L HA 0.008 4.349 4.340 0.001 0.000 0.214 258 L C 1.521 178.389 176.870 -0.003 0.000 1.097 258 L CA 1.000 55.836 54.840 -0.006 0.000 0.764 258 L CB -1.351 40.701 42.059 -0.012 0.000 0.900 258 L HN 0.594 nan 8.230 nan 0.000 0.436 259 G N -0.120 108.681 108.800 0.002 0.000 2.915 259 G HA2 -0.305 3.656 3.960 0.001 0.000 0.291 259 G HA3 -0.305 3.656 3.960 0.001 0.000 0.291 259 G C 0.657 175.556 174.900 -0.003 0.000 1.445 259 G CA 0.116 45.216 45.100 0.001 0.000 0.938 259 G HN 0.271 nan 8.290 nan 0.000 0.556 260 E N 0.166 120.364 120.200 -0.003 0.000 2.136 260 E HA -0.255 4.095 4.350 0.001 0.000 0.208 260 E C 2.338 178.934 176.600 -0.006 0.000 1.035 260 E CA 1.861 58.259 56.400 -0.005 0.000 0.838 260 E CB -0.289 29.408 29.700 -0.005 0.000 0.748 260 E HN 0.672 nan 8.360 nan 0.000 0.459 261 K N -0.177 120.219 120.400 -0.007 0.000 2.152 261 K HA -0.111 4.209 4.320 0.001 0.000 0.206 261 K C 1.707 178.297 176.600 -0.016 0.000 1.048 261 K CA 1.396 57.676 56.287 -0.011 0.000 0.933 261 K CB -0.148 32.345 32.500 -0.012 0.000 0.721 261 K HN 0.169 nan 8.250 nan 0.000 0.447 262 G N 0.819 109.610 108.800 -0.016 0.000 3.502 262 G HA2 -0.025 3.936 3.960 0.001 0.000 0.267 262 G HA3 -0.025 3.936 3.960 0.001 0.000 0.267 262 G C 0.808 175.700 174.900 -0.013 0.000 1.090 262 G CA -0.327 44.761 45.100 -0.021 0.000 0.795 262 G HN 0.329 nan 8.290 nan 0.000 0.535 263 K N 0.094 120.489 120.400 -0.007 0.000 2.211 263 K HA -0.103 4.217 4.320 0.001 0.000 0.204 263 K C 1.349 177.951 176.600 0.004 0.000 1.047 263 K CA 1.497 57.784 56.287 -0.000 0.000 0.935 263 K CB -0.288 32.212 32.500 0.000 0.000 0.728 263 K HN 0.315 nan 8.250 nan 0.000 0.452 264 N N 0.472 119.174 118.700 0.002 0.000 2.422 264 N HA 0.157 4.897 4.740 0.001 0.000 0.181 264 N C -0.052 175.464 175.510 0.011 0.000 1.080 264 N CA -0.270 52.786 53.050 0.011 0.000 0.893 264 N CB 0.156 38.650 38.487 0.011 0.000 0.973 264 N HN 0.091 nan 8.380 nan 0.000 0.456 265 I N 2.208 122.774 120.570 -0.006 0.000 2.683 265 I HA -0.068 4.102 4.170 0.001 0.000 0.286 265 I C 0.342 176.454 176.117 -0.008 0.000 1.175 265 I CA 0.134 61.423 61.300 -0.018 0.000 1.429 265 I CB 0.444 38.417 38.000 -0.044 0.000 1.371 265 I HN -0.042 nan 8.210 nan 0.000 0.569 266 K N 7.608 128.007 120.400 -0.002 0.000 2.322 266 K HA 0.416 4.737 4.320 0.001 0.000 0.283 266 K C -0.407 176.191 176.600 -0.003 0.000 1.042 266 K CA -0.136 56.158 56.287 0.012 0.000 0.958 266 K CB 0.962 33.482 32.500 0.033 0.000 0.984 266 K HN 0.481 nan 8.250 nan 0.000 0.473 267 I N 4.677 125.252 120.570 0.008 0.000 2.339 267 I HA 0.201 4.371 4.170 0.001 0.000 0.290 267 I C -0.148 175.989 176.117 0.033 0.000 0.994 267 I CA -0.797 60.511 61.300 0.013 0.000 1.191 267 I CB 1.029 39.031 38.000 0.004 0.000 1.343 267 I HN 0.189 nan 8.210 nan 0.000 0.458 268 I N 5.203 125.831 120.570 0.097 0.000 2.330 268 I HA 0.246 4.416 4.170 0.001 0.000 0.289 268 I C 0.291 176.444 176.117 0.060 0.000 1.001 268 I CA -0.321 61.042 61.300 0.106 0.000 1.193 268 I CB 1.210 39.378 38.000 0.279 0.000 1.345 268 I HN 0.440 nan 8.210 nan 0.000 0.461 269 S N 6.742 122.436 115.700 -0.009 0.000 2.489 269 S HA 0.328 4.798 4.470 0.001 0.000 0.277 269 S C 0.176 174.751 174.600 -0.042 0.000 1.230 269 S CA -0.724 57.459 58.200 -0.028 0.000 1.053 269 S CB 0.761 63.925 63.200 -0.060 0.000 0.955 269 S HN 0.346 nan 8.310 nan 0.000 0.488 270 K N 2.777 123.139 120.400 -0.063 0.000 2.227 270 K HA 0.333 4.653 4.320 0.001 0.000 0.280 270 K C -0.652 175.897 176.600 -0.084 0.000 1.041 270 K CA -0.551 55.669 56.287 -0.111 0.000 0.905 270 K CB 0.700 33.088 32.500 -0.188 0.000 1.068 270 K HN 0.417 nan 8.250 nan 0.000 0.470 271 I N 4.376 124.922 120.570 -0.041 0.000 2.281 271 I HA 0.038 4.209 4.170 0.001 0.000 0.293 271 I C 0.761 176.856 176.117 -0.037 0.000 1.085 271 I CA 0.184 61.490 61.300 0.010 0.000 1.257 271 I CB 0.113 38.163 38.000 0.084 0.000 1.430 271 I HN 0.754 nan 8.210 nan 0.000 0.489 272 E N 5.740 125.923 120.200 -0.030 0.000 2.968 272 E HA 0.221 4.571 4.350 0.001 0.000 0.202 272 E C -0.423 176.240 176.600 0.105 0.000 0.979 272 E CA -0.506 55.883 56.400 -0.018 0.000 1.192 272 E CB 0.438 30.036 29.700 -0.169 0.000 1.059 272 E HN 0.690 nan 8.360 nan 0.000 0.470 273 N N -0.188 118.577 118.700 0.109 0.000 2.710 273 N HA 0.048 4.788 4.740 0.001 0.000 0.257 273 N C 0.085 175.682 175.510 0.144 0.000 1.327 273 N CA -0.681 52.450 53.050 0.134 0.000 0.861 273 N CB 1.160 39.750 38.487 0.172 0.000 1.532 273 N HN 0.002 nan 8.380 nan 0.000 0.499 274 H N 0.121 119.204 119.070 0.021 0.000 2.321 274 H HA -0.208 4.348 4.556 0.001 0.000 0.295 274 H C 1.601 176.937 175.328 0.013 0.000 1.102 274 H CA 2.379 58.431 56.048 0.006 0.000 1.266 274 H CB 0.458 30.221 29.762 0.002 0.000 1.363 274 H HN 0.778 nan 8.280 nan 0.000 0.492 275 E N -0.427 119.833 120.200 0.101 0.000 2.106 275 E HA -0.108 4.242 4.350 0.001 0.000 0.192 275 E C 2.469 179.103 176.600 0.056 0.000 0.984 275 E CA 0.721 57.130 56.400 0.014 0.000 0.806 275 E CB -0.203 29.497 29.700 0.000 0.000 0.750 275 E HN 0.594 nan 8.360 nan 0.000 0.458 276 G N 0.487 109.339 108.800 0.088 0.000 2.442 276 G HA2 -0.231 3.729 3.960 0.001 0.000 0.219 276 G HA3 -0.231 3.729 3.960 0.001 0.000 0.219 276 G C 1.596 176.589 174.900 0.155 0.000 1.141 276 G CA 1.041 46.203 45.100 0.103 0.000 0.763 276 G HN 0.229 nan 8.290 nan 0.000 0.554 277 V N 0.237 120.229 119.914 0.130 0.000 2.379 277 V HA -0.079 4.041 4.120 0.001 0.000 0.245 277 V C 2.789 178.950 176.094 0.112 0.000 1.044 277 V CA 1.668 64.029 62.300 0.101 0.000 1.036 277 V CB -0.484 31.369 31.823 0.049 0.000 0.664 277 V HN 0.265 nan 8.190 nan 0.000 0.453 278 R N 0.241 120.795 120.500 0.089 0.000 2.081 278 R HA -0.038 4.302 4.340 0.001 0.000 0.235 278 R C 1.792 178.126 176.300 0.056 0.000 1.131 278 R CA 1.234 57.360 56.100 0.043 0.000 0.960 278 R CB -0.086 30.191 30.300 -0.039 0.000 0.856 278 R HN 0.440 nan 8.270 nan 0.000 0.436 279 R N -0.366 120.171 120.500 0.062 0.000 2.702 279 R HA 0.059 4.399 4.340 0.001 0.000 0.314 279 R C 0.875 177.214 176.300 0.065 0.000 1.152 279 R CA -0.324 55.801 56.100 0.043 0.000 1.097 279 R CB 0.010 30.313 30.300 0.005 0.000 1.343 279 R HN 0.134 nan 8.270 nan 0.000 0.575 280 F N 1.958 121.890 119.950 -0.029 0.000 2.095 280 F HA -0.269 4.259 4.527 0.000 0.000 0.298 280 F C 1.656 177.435 175.800 -0.036 0.000 1.104 280 F CA 1.855 59.835 58.000 -0.034 0.000 1.232 280 F CB 0.161 39.141 39.000 -0.034 0.000 0.987 280 F HN 0.088 nan 8.300 nan 0.000 0.475 281 D N 0.137 120.553 120.400 0.028 0.000 2.104 281 D HA -0.259 4.382 4.640 0.001 0.000 0.194 281 D C 2.183 178.391 176.300 -0.153 0.000 0.994 281 D CA 1.684 55.639 54.000 -0.076 0.000 0.830 281 D CB -0.579 40.237 40.800 0.026 0.000 0.959 281 D HN 0.572 nan 8.370 nan 0.000 0.452 282 E N 0.783 120.921 120.200 -0.104 0.000 2.085 282 E HA -0.185 4.165 4.350 0.001 0.000 0.194 282 E C 2.337 178.833 176.600 -0.174 0.000 0.994 282 E CA 0.845 57.180 56.400 -0.108 0.000 0.801 282 E CB -0.151 29.505 29.700 -0.073 0.000 0.743 282 E HN 0.277 nan 8.360 nan 0.000 0.453 283 I N 0.643 121.077 120.570 -0.226 0.000 2.315 283 I HA -0.219 3.951 4.170 0.001 0.000 0.248 283 I C 2.563 178.481 176.117 -0.332 0.000 1.117 283 I CA 0.345 61.485 61.300 -0.267 0.000 1.404 283 I CB -0.204 37.647 38.000 -0.249 0.000 1.071 283 I HN 0.233 nan 8.210 nan 0.000 0.419 284 L N 0.773 121.708 121.223 -0.480 0.000 2.056 284 L HA -0.170 4.171 4.340 0.001 0.000 0.207 284 L C 2.464 179.199 176.870 -0.226 0.000 1.078 284 L CA 1.871 56.451 54.840 -0.432 0.000 0.749 284 L CB -0.732 41.001 42.059 -0.543 0.000 0.901 284 L HN 0.127 nan 8.230 nan 0.000 0.433 285 E N -0.033 120.060 120.200 -0.179 0.000 2.070 285 E HA -0.257 4.094 4.350 0.001 0.000 0.197 285 E C 2.098 178.656 176.600 -0.069 0.000 1.004 285 E CA 1.627 57.970 56.400 -0.095 0.000 0.805 285 E CB -0.279 29.381 29.700 -0.067 0.000 0.744 285 E HN 0.629 nan 8.360 nan 0.000 0.451 286 A N 0.646 123.405 122.820 -0.102 0.000 1.929 286 A HA -0.020 4.301 4.320 0.001 0.000 0.216 286 A C 1.602 179.151 177.584 -0.058 0.000 1.176 286 A CA 0.605 52.597 52.037 -0.074 0.000 0.628 286 A CB -0.058 18.797 19.000 -0.242 0.000 0.816 286 A HN 0.148 nan 8.150 nan 0.000 0.444 287 S N 0.434 116.074 115.700 -0.099 0.000 2.632 287 S HA 0.240 4.711 4.470 0.001 0.000 0.267 287 S C 0.140 174.708 174.600 -0.053 0.000 1.276 287 S CA -0.380 57.775 58.200 -0.074 0.000 0.998 287 S CB 0.836 63.975 63.200 -0.102 0.000 0.953 287 S HN 0.405 nan 8.310 nan 0.000 0.547 288 D N 0.469 120.849 120.400 -0.033 0.000 2.305 288 D HA 0.230 4.870 4.640 0.001 0.000 0.206 288 D C 0.874 177.140 176.300 -0.057 0.000 0.974 288 D CA 0.656 54.641 54.000 -0.024 0.000 0.871 288 D CB 0.230 41.030 40.800 -0.001 0.000 0.947 288 D HN 0.647 nan 8.370 nan 0.000 0.516 289 G N -0.355 108.407 108.800 -0.063 0.000 2.550 289 G HA2 0.485 4.445 3.960 0.001 0.000 0.293 289 G HA3 0.485 4.445 3.960 0.001 0.000 0.293 289 G C -1.683 173.177 174.900 -0.067 0.000 1.402 289 G CA -0.573 44.476 45.100 -0.086 0.000 0.784 289 G HN -0.097 nan 8.290 nan 0.000 0.482 290 I N 0.391 120.924 120.570 -0.061 0.000 2.689 290 I HA 0.574 4.744 4.170 0.001 0.000 0.299 290 I C -0.430 175.645 176.117 -0.069 0.000 1.059 290 I CA -0.763 60.519 61.300 -0.029 0.000 1.055 290 I CB 2.081 40.129 38.000 0.080 0.000 1.243 290 I HN 0.609 nan 8.210 nan 0.000 0.425 291 M N 4.944 124.487 119.600 -0.094 0.000 2.253 291 M HA 0.446 4.926 4.480 0.001 0.000 0.314 291 M C -1.521 174.710 176.300 -0.116 0.000 1.019 291 M CA -0.686 54.508 55.300 -0.177 0.000 0.932 291 M CB 1.843 34.248 32.600 -0.325 0.000 1.606 291 M HN 0.264 nan 8.290 nan 0.000 0.430 292 V N 5.085 124.933 119.914 -0.111 0.000 2.299 292 V HA 0.291 4.412 4.120 0.001 0.000 0.255 292 V C 0.514 176.541 176.094 -0.111 0.000 1.100 292 V CA -0.374 61.870 62.300 -0.094 0.000 0.938 292 V CB 0.201 31.971 31.823 -0.088 0.000 1.139 292 V HN 0.878 nan 8.190 nan 0.000 0.490 293 A N 5.420 128.166 122.820 -0.122 0.000 2.915 293 A HA 0.296 4.617 4.320 0.001 0.000 0.292 293 A C 1.475 179.002 177.584 -0.095 0.000 1.632 293 A CA -0.306 51.652 52.037 -0.131 0.000 1.337 293 A CB -0.344 18.546 19.000 -0.183 0.000 1.111 293 A HN 0.863 nan 8.150 nan 0.000 0.569 294 R N 1.640 122.094 120.500 -0.076 0.000 2.152 294 R HA -0.117 4.223 4.340 0.001 0.000 0.232 294 R C 2.271 178.544 176.300 -0.045 0.000 1.117 294 R CA 1.446 57.512 56.100 -0.056 0.000 0.981 294 R CB -0.190 30.084 30.300 -0.043 0.000 0.870 294 R HN 0.692 nan 8.270 nan 0.000 0.451 295 G N 1.374 110.149 108.800 -0.041 0.000 2.639 295 G HA2 -0.302 3.659 3.960 0.001 0.000 0.216 295 G HA3 -0.302 3.659 3.960 0.001 0.000 0.216 295 G C 1.001 175.892 174.900 -0.016 0.000 1.267 295 G CA 1.201 46.288 45.100 -0.023 0.000 0.801 295 G HN 0.204 nan 8.290 nan 0.000 0.592 296 D N 0.011 120.410 120.400 -0.001 0.000 2.117 296 D HA -0.086 4.554 4.640 0.001 0.000 0.197 296 D C 2.503 178.815 176.300 0.020 0.000 0.987 296 D CA 0.760 54.791 54.000 0.051 0.000 0.829 296 D CB -0.185 40.703 40.800 0.147 0.000 0.961 296 D HN 0.156 nan 8.370 nan 0.000 0.460 297 L N 1.138 122.353 121.223 -0.013 0.000 2.042 297 L HA -0.077 4.263 4.340 0.001 0.000 0.210 297 L C 2.185 179.021 176.870 -0.057 0.000 1.076 297 L CA 1.958 56.780 54.840 -0.030 0.000 0.749 297 L CB -0.904 41.125 42.059 -0.050 0.000 0.893 297 L HN 0.014 nan 8.230 nan 0.000 0.432 298 G N -1.213 107.551 108.800 -0.060 0.000 2.625 298 G HA2 -0.091 3.869 3.960 0.001 0.000 0.214 298 G HA3 -0.091 3.869 3.960 0.001 0.000 0.214 298 G C 1.421 176.249 174.900 -0.120 0.000 1.132 298 G CA 0.825 45.879 45.100 -0.077 0.000 0.782 298 G HN 0.504 nan 8.290 nan 0.000 0.538 299 I N -1.148 119.346 120.570 -0.127 0.000 3.883 299 I HA 0.156 4.327 4.170 0.001 0.000 0.305 299 I C 2.291 178.304 176.117 -0.174 0.000 1.247 299 I CA 0.159 61.324 61.300 -0.225 0.000 1.350 299 I CB 0.347 38.230 38.000 -0.194 0.000 1.194 299 I HN 0.006 nan 8.210 nan 0.000 0.441 300 E N 1.817 121.969 120.200 -0.080 0.000 2.028 300 E HA 0.013 4.364 4.350 0.001 0.000 0.190 300 E C 0.853 177.404 176.600 -0.082 0.000 0.984 300 E CA 0.951 57.329 56.400 -0.037 0.000 0.800 300 E CB 0.050 29.763 29.700 0.022 0.000 0.758 300 E HN 0.508 nan 8.360 nan 0.000 0.448 301 I N -2.038 118.458 120.570 -0.123 0.000 2.793 301 I HA 0.486 4.656 4.170 0.001 0.000 0.313 301 I C -2.260 173.767 176.117 -0.151 0.000 0.998 301 I CA -2.746 58.436 61.300 -0.197 0.000 1.140 301 I CB 1.645 39.498 38.000 -0.245 0.000 1.327 301 I HN -0.202 nan 8.210 nan 0.000 0.491 302 P HA 0.062 nan 4.420 nan 0.000 0.271 302 P C 0.366 177.620 177.300 -0.075 0.000 1.216 302 P CA -0.055 62.987 63.100 -0.096 0.000 0.776 302 P CB 1.257 32.914 31.700 -0.071 0.000 0.881 303 A N 4.047 126.832 122.820 -0.059 0.000 1.948 303 A HA -0.245 4.076 4.320 0.001 0.000 0.220 303 A C 1.667 179.268 177.584 0.028 0.000 1.177 303 A CA 2.026 54.046 52.037 -0.028 0.000 0.636 303 A CB -1.247 17.735 19.000 -0.030 0.000 0.815 303 A HN 0.653 nan 8.150 nan 0.000 0.449 304 E N 0.198 120.424 120.200 0.043 0.000 2.515 304 E HA -0.075 4.276 4.350 0.001 0.000 0.201 304 E C 1.204 177.922 176.600 0.197 0.000 1.071 304 E CA 1.149 57.627 56.400 0.130 0.000 0.880 304 E CB -0.117 29.638 29.700 0.093 0.000 0.828 304 E HN 0.671 nan 8.360 nan 0.000 0.540 305 K N 0.050 120.464 120.400 0.023 0.000 2.374 305 K HA 0.168 4.488 4.320 0.001 0.000 0.202 305 K C 1.345 177.803 176.600 -0.236 0.000 1.040 305 K CA 0.020 56.208 56.287 -0.164 0.000 1.085 305 K CB 0.771 33.169 32.500 -0.170 0.000 0.873 305 K HN -0.031 nan 8.250 nan 0.000 0.539 306 V N 2.067 121.941 119.914 -0.065 0.000 2.332 306 V HA -0.283 3.837 4.120 0.001 0.000 0.248 306 V C 2.144 178.194 176.094 -0.074 0.000 1.055 306 V CA 2.074 64.335 62.300 -0.065 0.000 1.038 306 V CB -0.674 31.147 31.823 -0.003 0.000 0.651 306 V HN 0.357 nan 8.190 nan 0.000 0.450 307 F N 0.161 120.072 119.950 -0.065 0.000 2.202 307 F HA -0.133 4.394 4.527 0.000 0.000 0.301 307 F C 1.939 177.696 175.800 -0.071 0.000 1.082 307 F CA 1.417 59.380 58.000 -0.061 0.000 1.313 307 F CB -1.240 37.732 39.000 -0.047 0.000 1.024 307 F HN 0.081 nan 8.300 nan 0.000 0.495 308 L N 0.819 121.374 121.223 -1.113 0.000 2.027 308 L HA -0.110 4.230 4.340 0.001 0.000 0.206 308 L C 3.040 179.673 176.870 -0.394 0.000 1.074 308 L CA 1.212 55.585 54.840 -0.779 0.000 0.745 308 L CB -1.314 40.283 42.059 -0.769 0.000 0.898 308 L HN 0.339 nan 8.230 nan 0.000 0.433 309 A N -0.261 122.359 122.820 -0.334 0.000 1.883 309 A HA -0.309 4.011 4.320 0.001 0.000 0.217 309 A C 2.288 179.719 177.584 -0.257 0.000 1.186 309 A CA 2.137 54.013 52.037 -0.268 0.000 0.624 309 A CB -0.665 18.208 19.000 -0.211 0.000 0.822 309 A HN 0.529 nan 8.150 nan 0.000 0.444 310 Q N -0.940 118.749 119.800 -0.185 0.000 2.079 310 Q HA -0.208 4.132 4.340 0.001 0.000 0.200 310 Q C 1.949 177.877 176.000 -0.119 0.000 0.974 310 Q CA 1.819 57.542 55.803 -0.132 0.000 0.840 310 Q CB -0.087 28.615 28.738 -0.060 0.000 0.898 310 Q HN 0.446 nan 8.270 nan 0.000 0.430 311 K N 0.180 120.519 120.400 -0.101 0.000 2.097 311 K HA -0.089 4.231 4.320 0.001 0.000 0.205 311 K C 1.921 178.452 176.600 -0.115 0.000 1.050 311 K CA 1.326 57.571 56.287 -0.070 0.000 0.938 311 K CB -0.203 32.281 32.500 -0.026 0.000 0.718 311 K HN 0.286 nan 8.250 nan 0.000 0.442 312 M N -0.295 119.197 119.600 -0.180 0.000 2.156 312 M HA -0.087 4.394 4.480 0.001 0.000 0.264 312 M C 1.734 177.868 176.300 -0.277 0.000 1.067 312 M CA 1.683 56.858 55.300 -0.210 0.000 1.131 312 M CB -0.210 32.240 32.600 -0.250 0.000 1.368 312 M HN 0.181 nan 8.290 nan 0.000 0.416 313 M N -0.159 119.203 119.600 -0.397 0.000 2.099 313 M HA -0.165 4.315 4.480 0.001 0.000 0.262 313 M C 2.146 178.370 176.300 -0.126 0.000 1.067 313 M CA 1.429 56.432 55.300 -0.495 0.000 1.124 313 M CB -0.449 31.815 32.600 -0.559 0.000 1.353 313 M HN 0.224 nan 8.290 nan 0.000 0.410 314 I N 0.034 120.545 120.570 -0.099 0.000 2.226 314 I HA -0.215 3.956 4.170 0.001 0.000 0.245 314 I C 2.608 178.713 176.117 -0.019 0.000 1.100 314 I CA 1.467 62.745 61.300 -0.037 0.000 1.374 314 I CB -1.053 36.925 38.000 -0.037 0.000 1.057 314 I HN 0.381 nan 8.210 nan 0.000 0.413 315 G N 0.849 109.625 108.800 -0.040 0.000 2.476 315 G HA2 -0.261 3.699 3.960 0.001 0.000 0.218 315 G HA3 -0.261 3.699 3.960 0.001 0.000 0.218 315 G C 1.816 176.720 174.900 0.006 0.000 1.164 315 G CA 0.652 45.737 45.100 -0.025 0.000 0.768 315 G HN 0.321 nan 8.290 nan 0.000 0.560 316 R N -0.689 119.830 120.500 0.033 0.000 2.092 316 R HA -0.018 4.322 4.340 0.001 0.000 0.231 316 R C 2.721 179.086 176.300 0.108 0.000 1.119 316 R CA 1.201 57.364 56.100 0.106 0.000 0.970 316 R CB -0.616 29.832 30.300 0.247 0.000 0.864 316 R HN 0.404 nan 8.270 nan 0.000 0.440 317 C N 0.929 120.300 119.300 0.118 0.000 2.446 317 C HA -0.027 4.433 4.460 0.001 0.000 0.277 317 C C 2.232 177.235 174.990 0.020 0.000 1.275 317 C CA 0.472 59.529 59.018 0.065 0.000 1.727 317 C CB -1.042 26.733 27.740 0.058 0.000 2.010 317 C HN 0.497 nan 8.230 nan 0.000 0.486 318 N N 0.839 119.549 118.700 0.016 0.000 2.069 318 N HA -0.112 4.628 4.740 0.001 0.000 0.191 318 N C 1.887 177.393 175.510 -0.006 0.000 1.031 318 N CA 1.151 54.204 53.050 0.006 0.000 0.852 318 N CB -0.473 38.019 38.487 0.009 0.000 1.018 318 N HN 0.500 nan 8.380 nan 0.000 0.423 319 R N 0.318 120.820 120.500 0.002 0.000 2.096 319 R HA -0.046 4.294 4.340 0.001 0.000 0.240 319 R C 1.803 178.095 176.300 -0.013 0.000 1.139 319 R CA 1.511 57.608 56.100 -0.004 0.000 0.952 319 R CB -0.369 29.936 30.300 0.010 0.000 0.854 319 R HN 0.244 nan 8.270 nan 0.000 0.436 320 A N -0.469 122.350 122.820 -0.002 0.000 2.167 320 A HA 0.125 4.445 4.320 0.001 0.000 0.214 320 A C 1.326 178.903 177.584 -0.012 0.000 1.151 320 A CA 0.975 53.008 52.037 -0.007 0.000 0.735 320 A CB -0.069 18.927 19.000 -0.006 0.000 0.802 320 A HN 0.518 nan 8.150 nan 0.000 0.467 321 G N -0.687 108.103 108.800 -0.016 0.000 2.176 321 G HA2 -0.252 3.709 3.960 0.001 0.000 0.252 321 G HA3 -0.252 3.709 3.960 0.001 0.000 0.252 321 G C -0.004 174.921 174.900 0.041 0.000 1.024 321 G CA 0.622 45.725 45.100 0.004 0.000 0.755 321 G HN 0.586 nan 8.290 nan 0.000 0.507 322 K N 0.372 120.767 120.400 -0.009 0.000 2.221 322 K HA 0.487 4.807 4.320 0.001 0.000 0.258 322 K C -2.568 173.942 176.600 -0.150 0.000 0.944 322 K CA -2.271 53.978 56.287 -0.064 0.000 0.823 322 K CB 2.060 34.523 32.500 -0.060 0.000 1.113 322 K HN -0.056 nan 8.250 nan 0.000 0.431 323 P HA -0.059 nan 4.420 nan 0.000 0.266 323 P C -1.114 176.076 177.300 -0.184 0.000 1.195 323 P CA -0.208 62.666 63.100 -0.376 0.000 0.768 323 P CB 0.628 31.972 31.700 -0.593 0.000 0.838 324 V N 5.219 125.053 119.914 -0.134 0.000 2.709 324 V HA 0.534 4.654 4.120 0.001 0.000 0.308 324 V C -0.911 175.126 176.094 -0.096 0.000 1.062 324 V CA -0.798 61.454 62.300 -0.080 0.000 0.901 324 V CB 1.445 33.250 31.823 -0.029 0.000 1.003 324 V HN 0.297 nan 8.190 nan 0.000 0.425 325 I N 5.823 126.323 120.570 -0.116 0.000 2.474 325 I HA 0.484 4.655 4.170 0.001 0.000 0.294 325 I C -0.445 175.599 176.117 -0.123 0.000 1.005 325 I CA -0.474 60.743 61.300 -0.138 0.000 1.113 325 I CB 1.812 39.671 38.000 -0.236 0.000 1.289 325 I HN 0.619 nan 8.210 nan 0.000 0.436 326 C N 6.039 125.280 119.300 -0.097 0.000 2.303 326 C HA 0.909 5.370 4.460 0.001 0.000 0.326 326 C C 0.267 175.205 174.990 -0.088 0.000 1.285 326 C CA 0.020 58.989 59.018 -0.080 0.000 1.675 326 C CB -0.292 27.418 27.740 -0.050 0.000 2.289 326 C HN 0.899 nan 8.230 nan 0.000 0.512 327 A N 4.061 126.825 122.820 -0.092 0.000 2.569 327 A HA 0.934 5.254 4.320 0.001 0.000 0.290 327 A C -0.183 177.364 177.584 -0.062 0.000 1.136 327 A CA -0.158 51.827 52.037 -0.087 0.000 0.710 327 A CB 0.919 19.839 19.000 -0.133 0.000 1.303 327 A HN 1.434 nan 8.150 nan 0.000 0.413 328 T N 0.982 115.510 114.554 -0.044 0.000 0.567 328 T HA -0.093 4.258 4.350 0.001 0.000 0.771 328 T C 0.083 174.774 174.700 -0.014 0.000 0.992 328 T CA 0.997 63.081 62.100 -0.025 0.000 4.062 328 T CB -1.265 67.583 68.868 -0.033 0.000 2.294 328 T HN 1.560 nan 8.240 nan 0.000 0.396 329 Q N 0.027 119.826 119.800 -0.002 0.000 2.494 329 Q HA -0.257 4.084 4.340 0.001 0.000 0.266 329 Q C 1.499 177.499 176.000 -0.000 0.000 1.053 329 Q CA 1.418 57.223 55.803 0.002 0.000 1.029 329 Q CB -1.070 27.669 28.738 0.000 0.000 1.423 329 Q HN 0.845 nan 8.270 nan 0.000 0.516 330 M N -0.654 118.945 119.600 -0.002 0.000 2.296 330 M HA -0.081 4.399 4.480 0.001 0.000 0.265 330 M C 1.136 177.437 176.300 0.001 0.000 1.064 330 M CA 1.423 56.721 55.300 -0.003 0.000 1.109 330 M CB 0.186 32.783 32.600 -0.005 0.000 1.396 330 M HN 0.268 nan 8.290 nan 0.000 0.430 331 L N -0.850 120.378 121.223 0.007 0.000 3.393 331 L HA 0.168 4.508 4.340 0.001 0.000 0.319 331 L C 1.156 178.036 176.870 0.017 0.000 1.309 331 L CA -0.430 54.415 54.840 0.009 0.000 0.962 331 L CB 0.258 42.325 42.059 0.013 0.000 1.391 331 L HN 0.007 nan 8.230 nan 0.000 0.607 332 E N 0.619 120.829 120.200 0.016 0.000 2.113 332 E HA -0.320 4.031 4.350 0.001 0.000 0.210 332 E C 2.056 178.672 176.600 0.028 0.000 1.040 332 E CA 2.073 58.487 56.400 0.023 0.000 0.847 332 E CB -0.093 29.617 29.700 0.017 0.000 0.755 332 E HN 0.418 nan 8.360 nan 0.000 0.459 333 S N 0.060 115.771 115.700 0.018 0.000 2.389 333 S HA -0.190 4.280 4.470 0.001 0.000 0.231 333 S C 1.833 176.449 174.600 0.027 0.000 1.052 333 S CA 1.620 59.829 58.200 0.016 0.000 1.053 333 S CB -0.190 63.009 63.200 -0.001 0.000 0.886 333 S HN 0.258 nan 8.310 nan 0.000 0.456 334 M N 0.374 119.989 119.600 0.026 0.000 2.700 334 M HA 0.034 4.515 4.480 0.001 0.000 0.249 334 M C 1.510 177.886 176.300 0.127 0.000 1.082 334 M CA 0.535 55.863 55.300 0.047 0.000 1.077 334 M CB -0.405 32.211 32.600 0.027 0.000 1.477 334 M HN 0.378 nan 8.290 nan 0.000 0.529 335 I N -0.020 120.610 120.570 0.101 0.000 2.353 335 I HA -0.230 3.940 4.170 0.001 0.000 0.248 335 I C 2.233 178.438 176.117 0.147 0.000 1.119 335 I CA 1.153 62.517 61.300 0.107 0.000 1.417 335 I CB -0.018 38.022 38.000 0.067 0.000 1.078 335 I HN 0.175 nan 8.210 nan 0.000 0.421 336 K N 0.469 120.957 120.400 0.147 0.000 2.374 336 K HA 0.258 4.578 4.320 0.001 0.000 0.202 336 K C -0.179 176.567 176.600 0.244 0.000 1.040 336 K CA 0.217 56.608 56.287 0.173 0.000 1.085 336 K CB 0.768 33.326 32.500 0.096 0.000 0.873 336 K HN 0.224 nan 8.250 nan 0.000 0.539 337 K N 0.645 121.141 120.400 0.160 0.000 2.385 337 K HA 0.264 4.585 4.320 0.001 0.000 0.248 337 K C -2.191 174.140 176.600 -0.449 0.000 0.955 337 K CA -1.849 54.413 56.287 -0.041 0.000 0.816 337 K CB 2.127 34.599 32.500 -0.048 0.000 1.250 337 K HN -0.297 nan 8.250 nan 0.000 0.434 338 P HA -0.024 nan 4.420 nan 0.000 0.245 338 P C -0.599 176.455 177.300 -0.410 0.000 1.212 338 P CA 0.555 63.041 63.100 -1.024 0.000 0.774 338 P CB 0.560 31.736 31.700 -0.873 0.000 0.999 339 R N 0.226 120.574 120.500 -0.253 0.000 2.698 339 R HA 0.450 4.790 4.340 0.001 0.000 0.275 339 R C -2.799 173.447 176.300 -0.090 0.000 1.001 339 R CA -2.023 53.995 56.100 -0.138 0.000 0.896 339 R CB 2.154 32.390 30.300 -0.107 0.000 1.218 339 R HN -0.041 nan 8.270 nan 0.000 0.462 340 P HA 0.094 nan 4.420 nan 0.000 0.278 340 P C -0.213 177.068 177.300 -0.030 0.000 1.266 340 P CA -0.282 62.796 63.100 -0.035 0.000 0.807 340 P CB 0.806 32.492 31.700 -0.025 0.000 1.094 341 T N -1.154 113.387 114.554 -0.022 0.000 2.770 341 T HA 0.253 4.603 4.350 0.001 0.000 0.281 341 T C 1.459 176.147 174.700 -0.019 0.000 0.981 341 T CA -0.626 61.462 62.100 -0.020 0.000 0.955 341 T CB 0.478 69.337 68.868 -0.015 0.000 1.060 341 T HN 0.185 nan 8.240 nan 0.000 0.531 342 R N 0.260 120.748 120.500 -0.019 0.000 2.115 342 R HA 0.144 4.484 4.340 0.001 0.000 0.226 342 R C 2.623 178.911 176.300 -0.019 0.000 1.100 342 R CA 1.285 57.373 56.100 -0.019 0.000 0.980 342 R CB -1.757 28.531 30.300 -0.020 0.000 0.875 342 R HN 0.820 nan 8.270 nan 0.000 0.445 343 A N 1.513 124.321 122.820 -0.019 0.000 1.969 343 A HA -0.146 4.174 4.320 0.001 0.000 0.218 343 A C 1.891 179.465 177.584 -0.016 0.000 1.169 343 A CA 1.254 53.279 52.037 -0.020 0.000 0.635 343 A CB -0.229 18.759 19.000 -0.020 0.000 0.810 343 A HN 0.363 nan 8.150 nan 0.000 0.445 344 E N -0.584 119.608 120.200 -0.014 0.000 2.216 344 E HA -0.017 4.333 4.350 0.001 0.000 0.192 344 E C 2.074 178.668 176.600 -0.009 0.000 0.988 344 E CA 0.463 56.857 56.400 -0.010 0.000 0.834 344 E CB -0.248 29.447 29.700 -0.009 0.000 0.772 344 E HN 0.596 nan 8.360 nan 0.000 0.479 345 G N 1.635 110.428 108.800 -0.012 0.000 2.434 345 G HA2 -0.306 3.654 3.960 0.001 0.000 0.214 345 G HA3 -0.306 3.654 3.960 0.001 0.000 0.214 345 G C 1.745 176.641 174.900 -0.007 0.000 1.202 345 G CA 1.124 46.218 45.100 -0.010 0.000 0.788 345 G HN 0.386 nan 8.290 nan 0.000 0.539 346 S N 0.354 116.048 115.700 -0.010 0.000 2.515 346 S HA -0.074 4.396 4.470 0.001 0.000 0.231 346 S C 1.732 176.330 174.600 -0.004 0.000 0.987 346 S CA 1.683 59.879 58.200 -0.007 0.000 0.936 346 S CB -0.076 63.115 63.200 -0.014 0.000 0.766 346 S HN 0.400 nan 8.310 nan 0.000 0.528 347 D N 1.450 121.847 120.400 -0.006 0.000 2.137 347 D HA -0.039 4.601 4.640 0.001 0.000 0.202 347 D C 1.772 178.073 176.300 0.002 0.000 0.970 347 D CA 1.052 55.050 54.000 -0.003 0.000 0.837 347 D CB -0.239 40.557 40.800 -0.006 0.000 0.981 347 D HN 0.262 nan 8.370 nan 0.000 0.475 348 V N 0.661 120.576 119.914 0.002 0.000 2.515 348 V HA -0.106 4.015 4.120 0.001 0.000 0.250 348 V C 2.488 178.589 176.094 0.012 0.000 1.058 348 V CA 1.582 63.885 62.300 0.004 0.000 1.064 348 V CB -0.725 31.100 31.823 0.004 0.000 0.675 348 V HN 0.345 nan 8.190 nan 0.000 0.461 349 A N 0.194 123.023 122.820 0.014 0.000 1.872 349 A HA -0.152 4.168 4.320 0.001 0.000 0.214 349 A C 2.093 179.696 177.584 0.032 0.000 1.187 349 A CA 1.570 53.621 52.037 0.024 0.000 0.614 349 A CB -0.596 18.416 19.000 0.021 0.000 0.826 349 A HN 0.520 nan 8.150 nan 0.000 0.442 350 N N 0.466 119.181 118.700 0.026 0.000 2.289 350 N HA -0.089 4.652 4.740 0.001 0.000 0.184 350 N C 1.811 177.339 175.510 0.031 0.000 1.016 350 N CA 1.263 54.333 53.050 0.033 0.000 0.872 350 N CB -0.386 38.115 38.487 0.024 0.000 0.973 350 N HN 0.473 nan 8.380 nan 0.000 0.433 351 A N 0.456 123.289 122.820 0.021 0.000 1.902 351 A HA -0.078 4.243 4.320 0.001 0.000 0.217 351 A C 2.470 180.065 177.584 0.018 0.000 1.181 351 A CA 1.252 53.297 52.037 0.013 0.000 0.623 351 A CB -0.614 18.388 19.000 0.003 0.000 0.818 351 A HN 0.108 nan 8.150 nan 0.000 0.443 352 V N 0.023 119.953 119.914 0.027 0.000 2.379 352 V HA -0.187 3.933 4.120 0.001 0.000 0.245 352 V C 2.508 178.631 176.094 0.048 0.000 1.044 352 V CA 1.650 63.972 62.300 0.037 0.000 1.036 352 V CB -0.730 31.121 31.823 0.046 0.000 0.664 352 V HN 0.550 nan 8.190 nan 0.000 0.453 353 L N -0.177 121.079 121.223 0.056 0.000 2.131 353 L HA -0.185 4.155 4.340 0.001 0.000 0.210 353 L C 2.308 179.209 176.870 0.052 0.000 1.092 353 L CA 1.383 56.266 54.840 0.071 0.000 0.759 353 L CB -0.697 41.420 42.059 0.096 0.000 0.903 353 L HN 0.338 nan 8.230 nan 0.000 0.435 354 D N 0.036 120.458 120.400 0.038 0.000 2.178 354 D HA -0.085 4.555 4.640 0.001 0.000 0.201 354 D C 1.642 177.949 176.300 0.012 0.000 0.980 354 D CA 1.573 55.585 54.000 0.021 0.000 0.842 354 D CB 0.126 40.934 40.800 0.014 0.000 0.948 354 D HN 0.441 nan 8.370 nan 0.000 0.472 355 G N -0.582 108.229 108.800 0.019 0.000 2.155 355 G HA2 -0.039 3.922 3.960 0.001 0.000 0.130 355 G HA3 -0.039 3.922 3.960 0.001 0.000 0.130 355 G C 0.283 175.190 174.900 0.012 0.000 1.027 355 G CA 0.074 45.186 45.100 0.020 0.000 0.705 355 G HN 0.521 nan 8.290 nan 0.000 0.496 356 A N 0.397 123.219 122.820 0.004 0.000 2.488 356 A HA 0.506 4.826 4.320 0.001 0.000 0.249 356 A C 1.250 178.829 177.584 -0.010 0.000 1.083 356 A CA 0.813 52.842 52.037 -0.013 0.000 0.768 356 A CB 0.269 19.257 19.000 -0.020 0.000 1.017 356 A HN 0.244 nan 8.150 nan 0.000 0.496 357 D N 0.663 121.045 120.400 -0.031 0.000 2.144 357 D HA -0.037 4.603 4.640 0.001 0.000 0.200 357 D C 0.129 176.414 176.300 -0.025 0.000 0.978 357 D CA 1.376 55.357 54.000 -0.032 0.000 0.833 357 D CB 0.084 40.824 40.800 -0.100 0.000 0.961 357 D HN 0.579 nan 8.370 nan 0.000 0.470 358 C N 0.330 119.606 119.300 -0.040 0.000 2.994 358 C HA 0.583 5.044 4.460 0.001 0.000 0.305 358 C C -0.155 174.811 174.990 -0.041 0.000 1.251 358 C CA -1.191 57.808 59.018 -0.032 0.000 1.478 358 C CB 1.957 29.678 27.740 -0.031 0.000 1.922 358 C HN 0.163 nan 8.230 nan 0.000 0.472 359 I N 0.138 120.690 120.570 -0.029 0.000 2.693 359 I HA 0.827 4.997 4.170 0.001 0.000 0.303 359 I C -0.746 175.353 176.117 -0.031 0.000 1.025 359 I CA -0.741 60.541 61.300 -0.031 0.000 1.086 359 I CB 1.713 39.704 38.000 -0.014 0.000 1.268 359 I HN 0.759 nan 8.210 nan 0.000 0.440 360 M N 4.782 124.360 119.600 -0.036 0.000 2.690 360 M HA 0.653 5.134 4.480 0.001 0.000 0.302 360 M C -2.004 174.291 176.300 -0.008 0.000 1.234 360 M CA -0.780 54.504 55.300 -0.027 0.000 0.853 360 M CB 2.689 35.254 32.600 -0.060 0.000 1.748 360 M HN 0.641 nan 8.290 nan 0.000 0.469 361 L N 1.320 122.549 121.223 0.011 0.000 2.410 361 L HA 0.485 4.826 4.340 0.001 0.000 0.270 361 L C -0.436 176.457 176.870 0.038 0.000 0.983 361 L CA -0.308 54.547 54.840 0.024 0.000 0.822 361 L CB 2.314 44.391 42.059 0.030 0.000 1.285 361 L HN 0.808 nan 8.230 nan 0.000 0.409 362 S N 1.077 116.802 115.700 0.041 0.000 3.026 362 S HA 0.153 4.623 4.470 0.001 0.000 0.169 362 S C 1.548 176.187 174.600 0.066 0.000 0.680 362 S CA 0.519 58.753 58.200 0.058 0.000 0.826 362 S CB -0.024 63.206 63.200 0.050 0.000 0.779 362 S HN 0.876 nan 8.310 nan 0.000 0.664 363 G N 1.265 110.101 108.800 0.060 0.000 2.432 363 G HA2 -0.176 3.784 3.960 0.001 0.000 0.219 363 G HA3 -0.176 3.784 3.960 0.001 0.000 0.219 363 G C 1.013 175.947 174.900 0.056 0.000 1.135 363 G CA 1.032 46.167 45.100 0.059 0.000 0.767 363 G HN 0.505 nan 8.290 nan 0.000 0.550 364 E N 0.007 120.240 120.200 0.055 0.000 2.219 364 E HA -0.105 4.245 4.350 0.001 0.000 0.198 364 E C 2.542 179.181 176.600 0.065 0.000 0.998 364 E CA 1.739 58.176 56.400 0.062 0.000 0.818 364 E CB -0.125 29.608 29.700 0.054 0.000 0.741 364 E HN 0.626 nan 8.360 nan 0.000 0.477 365 T N -4.273 110.317 114.554 0.060 0.000 3.004 365 T HA 0.510 4.861 4.350 0.001 0.000 0.266 365 T C 1.574 176.313 174.700 0.065 0.000 0.986 365 T CA 0.110 62.246 62.100 0.060 0.000 0.902 365 T CB 0.593 69.495 68.868 0.057 0.000 1.118 365 T HN 0.117 nan 8.240 nan 0.000 0.522 366 A N 3.098 125.960 122.820 0.071 0.000 1.887 366 A HA 0.295 4.615 4.320 0.001 0.000 0.212 366 A C 2.031 179.654 177.584 0.065 0.000 1.198 366 A CA 1.071 53.158 52.037 0.083 0.000 0.628 366 A CB -0.095 18.964 19.000 0.098 0.000 0.847 366 A HN 0.623 nan 8.150 nan 0.000 0.449 367 K N -1.514 118.915 120.400 0.047 0.000 2.517 367 K HA 0.335 4.656 4.320 0.001 0.000 0.210 367 K C 0.858 177.468 176.600 0.016 0.000 1.166 367 K CA 0.319 56.622 56.287 0.027 0.000 1.030 367 K CB 0.035 32.545 32.500 0.017 0.000 0.974 367 K HN 0.257 nan 8.250 nan 0.000 0.585 368 G N 0.798 109.615 108.800 0.027 0.000 2.683 368 G HA2 0.026 3.986 3.960 0.001 0.000 0.260 368 G HA3 0.026 3.986 3.960 0.001 0.000 0.260 368 G C -0.255 174.626 174.900 -0.032 0.000 1.238 368 G CA -0.257 44.857 45.100 0.024 0.000 0.934 368 G HN 0.159 nan 8.290 nan 0.000 0.534 369 D N -1.223 119.124 120.400 -0.088 0.000 2.350 369 D HA 0.050 4.691 4.640 0.001 0.000 0.213 369 D C -0.201 175.743 176.300 -0.594 0.000 1.031 369 D CA 0.801 54.592 54.000 -0.349 0.000 0.861 369 D CB 0.432 40.934 40.800 -0.496 0.000 0.926 369 D HN 0.371 nan 8.370 nan 0.000 0.520 370 Y N -0.000 120.310 120.300 0.016 0.000 2.555 370 Y HA 0.200 4.750 4.550 0.001 0.000 0.317 370 Y C -1.647 174.263 175.900 0.017 0.000 0.928 370 Y CA -1.675 56.434 58.100 0.015 0.000 1.116 370 Y CB 1.100 39.567 38.460 0.012 0.000 1.169 370 Y HN -0.107 nan 8.280 nan 0.000 0.627 371 P HA -0.216 nan 4.420 nan 0.000 0.216 371 P C 1.354 178.700 177.300 0.077 0.000 1.153 371 P CA 1.649 64.794 63.100 0.076 0.000 0.858 371 P CB 0.631 32.359 31.700 0.047 0.000 0.789 372 L N -0.815 120.455 121.223 0.079 0.000 2.072 372 L HA -0.115 4.225 4.340 0.001 0.000 0.205 372 L C 2.661 179.576 176.870 0.074 0.000 1.079 372 L CA 1.472 56.353 54.840 0.067 0.000 0.752 372 L CB -1.075 41.021 42.059 0.063 0.000 0.906 372 L HN -0.100 nan 8.230 nan 0.000 0.436 373 E N 0.537 120.804 120.200 0.113 0.000 2.110 373 E HA -0.185 4.165 4.350 0.001 0.000 0.193 373 E C 2.247 178.877 176.600 0.051 0.000 0.988 373 E CA 1.349 57.798 56.400 0.081 0.000 0.804 373 E CB -0.340 29.414 29.700 0.089 0.000 0.745 373 E HN 0.442 nan 8.360 nan 0.000 0.458 374 A N 0.394 123.257 122.820 0.072 0.000 1.877 374 A HA -0.158 4.163 4.320 0.001 0.000 0.216 374 A C 2.476 180.079 177.584 0.032 0.000 1.186 374 A CA 1.520 53.586 52.037 0.048 0.000 0.620 374 A CB -0.814 18.224 19.000 0.062 0.000 0.822 374 A HN 0.143 nan 8.150 nan 0.000 0.443 375 V N 0.130 120.064 119.914 0.034 0.000 2.255 375 V HA -0.321 3.799 4.120 0.001 0.000 0.247 375 V C 2.609 178.711 176.094 0.013 0.000 1.051 375 V CA 2.422 64.734 62.300 0.020 0.000 1.018 375 V CB -0.930 30.904 31.823 0.018 0.000 0.641 375 V HN 0.535 nan 8.190 nan 0.000 0.445 376 R N -0.822 119.688 120.500 0.016 0.000 2.127 376 R HA -0.189 4.152 4.340 0.001 0.000 0.238 376 R C 2.187 178.491 176.300 0.006 0.000 1.134 376 R CA 1.783 57.888 56.100 0.010 0.000 0.975 376 R CB -0.411 29.897 30.300 0.012 0.000 0.865 376 R HN 0.410 nan 8.270 nan 0.000 0.447 377 M N 0.655 120.258 119.600 0.006 0.000 2.319 377 M HA -0.092 4.388 4.480 0.001 0.000 0.265 377 M C 1.683 177.985 176.300 0.003 0.000 1.068 377 M CA 1.653 56.953 55.300 0.000 0.000 1.118 377 M CB 0.082 32.679 32.600 -0.005 0.000 1.395 377 M HN 0.031 nan 8.290 nan 0.000 0.435 378 Q N -0.808 118.996 119.800 0.006 0.000 2.137 378 Q HA -0.126 4.215 4.340 0.001 0.000 0.198 378 Q C 1.841 177.846 176.000 0.009 0.000 0.960 378 Q CA 1.462 57.269 55.803 0.007 0.000 0.847 378 Q CB -0.291 28.450 28.738 0.006 0.000 0.915 378 Q HN 0.648 nan 8.270 nan 0.000 0.448 379 N N 0.897 119.602 118.700 0.008 0.000 2.069 379 N HA -0.163 4.577 4.740 0.001 0.000 0.191 379 N C 1.688 177.207 175.510 0.015 0.000 1.031 379 N CA 1.095 54.151 53.050 0.011 0.000 0.852 379 N CB -0.147 38.343 38.487 0.006 0.000 1.018 379 N HN 0.111 nan 8.380 nan 0.000 0.423 380 L N 0.124 121.352 121.223 0.009 0.000 1.961 380 L HA -0.148 4.193 4.340 0.001 0.000 0.210 380 L C 2.272 179.150 176.870 0.014 0.000 1.072 380 L CA 1.237 56.082 54.840 0.009 0.000 0.749 380 L CB -0.554 41.506 42.059 0.002 0.000 0.889 380 L HN 0.244 nan 8.230 nan 0.000 0.432 381 I N -0.153 120.424 120.570 0.011 0.000 2.151 381 I HA -0.357 3.814 4.170 0.001 0.000 0.243 381 I C 2.804 178.936 176.117 0.025 0.000 1.080 381 I CA 1.358 62.666 61.300 0.014 0.000 1.339 381 I CB -0.612 37.394 38.000 0.010 0.000 1.039 381 I HN 0.268 nan 8.210 nan 0.000 0.409 382 A N 0.864 123.700 122.820 0.027 0.000 1.883 382 A HA -0.244 4.076 4.320 0.001 0.000 0.217 382 A C 2.419 180.035 177.584 0.053 0.000 1.186 382 A CA 1.846 53.905 52.037 0.038 0.000 0.624 382 A CB -0.636 18.384 19.000 0.033 0.000 0.822 382 A HN 0.344 nan 8.150 nan 0.000 0.444 383 R N -0.586 119.943 120.500 0.048 0.000 2.070 383 R HA -0.106 4.235 4.340 0.001 0.000 0.233 383 R C 2.161 178.497 176.300 0.060 0.000 1.137 383 R CA 1.385 57.519 56.100 0.057 0.000 0.945 383 R CB -0.348 29.976 30.300 0.040 0.000 0.845 383 R HN 0.525 nan 8.270 nan 0.000 0.430 384 E N 0.608 120.834 120.200 0.044 0.000 2.118 384 E HA -0.180 4.170 4.350 0.001 0.000 0.195 384 E C 1.932 178.567 176.600 0.057 0.000 0.992 384 E CA 1.450 57.875 56.400 0.042 0.000 0.804 384 E CB -0.183 29.532 29.700 0.025 0.000 0.741 384 E HN 0.371 nan 8.360 nan 0.000 0.458 385 A N 1.040 123.896 122.820 0.059 0.000 2.014 385 A HA -0.134 4.186 4.320 0.001 0.000 0.218 385 A C 1.918 179.564 177.584 0.102 0.000 1.163 385 A CA 0.990 53.070 52.037 0.072 0.000 0.652 385 A CB -0.259 18.777 19.000 0.059 0.000 0.808 385 A HN 0.154 nan 8.150 nan 0.000 0.449 386 E N -0.436 119.832 120.200 0.113 0.000 2.285 386 E HA 0.050 4.400 4.350 0.001 0.000 0.194 386 E C 2.012 178.741 176.600 0.216 0.000 0.997 386 E CA 0.641 57.136 56.400 0.158 0.000 0.845 386 E CB -0.087 29.707 29.700 0.156 0.000 0.782 386 E HN 0.634 nan 8.360 nan 0.000 0.491 387 A N 0.872 123.797 122.820 0.175 0.000 1.984 387 A HA 0.187 4.508 4.320 0.001 0.000 0.214 387 A C 2.232 179.948 177.584 0.219 0.000 1.173 387 A CA 0.850 53.005 52.037 0.197 0.000 0.673 387 A CB -0.115 18.962 19.000 0.129 0.000 0.830 387 A HN 0.239 nan 8.150 nan 0.000 0.453 388 A N -0.238 122.683 122.820 0.168 0.000 2.216 388 A HA 0.223 4.543 4.320 0.001 0.000 0.214 388 A C 0.889 178.658 177.584 0.309 0.000 1.160 388 A CA 0.009 52.146 52.037 0.167 0.000 0.725 388 A CB -0.638 18.412 19.000 0.083 0.000 0.784 388 A HN 0.477 nan 8.150 nan 0.000 0.472 389 I N 0.048 120.762 120.570 0.239 0.000 2.683 389 I HA -0.109 4.062 4.170 0.001 0.000 0.286 389 I C 0.284 176.480 176.117 0.131 0.000 1.175 389 I CA 0.056 61.425 61.300 0.115 0.000 1.429 389 I CB 0.315 38.225 38.000 -0.150 0.000 1.371 389 I HN 0.335 nan 8.210 nan 0.000 0.569 390 Y N 7.637 127.853 120.300 -0.141 0.000 2.632 390 Y HA 0.131 4.681 4.550 0.001 0.000 0.336 390 Y C 1.362 177.150 175.900 -0.186 0.000 1.237 390 Y CA -0.533 57.356 58.100 -0.352 0.000 1.595 390 Y CB -0.552 37.559 38.460 -0.582 0.000 1.508 390 Y HN 0.495 nan 8.280 nan 0.000 0.480 391 H N 2.756 121.837 119.070 0.018 0.000 2.421 391 H HA -0.171 4.386 4.556 0.001 0.000 0.298 391 H C 1.999 177.145 175.328 -0.304 0.000 1.087 391 H CA 1.541 57.550 56.048 -0.065 0.000 1.330 391 H CB 0.156 29.956 29.762 0.062 0.000 1.388 391 H HN 0.558 nan 8.280 nan 0.000 0.526 392 L N 1.387 122.422 121.223 -0.313 0.000 2.021 392 L HA -0.251 4.089 4.340 0.001 0.000 0.215 392 L C 2.518 179.104 176.870 -0.473 0.000 1.074 392 L CA 1.921 56.518 54.840 -0.405 0.000 0.760 392 L CB -0.654 41.178 42.059 -0.379 0.000 0.889 392 L HN 0.216 nan 8.230 nan 0.000 0.433 393 Q N -1.843 117.475 119.800 -0.803 0.000 2.163 393 Q HA -0.128 4.212 4.340 0.001 0.000 0.198 393 Q C 2.152 177.994 176.000 -0.263 0.000 0.954 393 Q CA 0.989 56.475 55.803 -0.527 0.000 0.851 393 Q CB -0.072 28.298 28.738 -0.613 0.000 0.928 393 Q HN 0.484 nan 8.270 nan 0.000 0.459 394 L N 0.341 121.442 121.223 -0.203 0.000 2.005 394 L HA -0.092 4.248 4.340 0.001 0.000 0.207 394 L C 1.965 178.878 176.870 0.072 0.000 1.072 394 L CA 1.772 56.584 54.840 -0.047 0.000 0.744 394 L CB -0.986 41.063 42.059 -0.015 0.000 0.895 394 L HN 0.386 nan 8.230 nan 0.000 0.433 395 F N 0.090 120.009 119.950 -0.052 0.000 2.046 395 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 395 F C 2.532 178.332 175.800 0.001 0.000 1.123 395 F CA 1.807 59.822 58.000 0.025 0.000 1.199 395 F CB -0.085 38.851 39.000 -0.107 0.000 0.972 395 F HN 0.149 nan 8.300 nan 0.000 0.474 396 E N 0.895 120.930 120.200 -0.275 0.000 2.160 396 E HA -0.218 4.133 4.350 0.001 0.000 0.195 396 E C 2.003 178.459 176.600 -0.241 0.000 0.991 396 E CA 1.566 57.742 56.400 -0.373 0.000 0.810 396 E CB -0.279 29.281 29.700 -0.235 0.000 0.742 396 E HN 0.635 nan 8.360 nan 0.000 0.466 397 E N -0.111 120.000 120.200 -0.149 0.000 2.152 397 E HA -0.087 4.263 4.350 0.001 0.000 0.192 397 E C 2.232 178.792 176.600 -0.066 0.000 0.983 397 E CA 0.402 56.744 56.400 -0.098 0.000 0.818 397 E CB -0.039 29.614 29.700 -0.079 0.000 0.758 397 E HN 0.264 nan 8.360 nan 0.000 0.467 398 L N 0.577 121.778 121.223 -0.035 0.000 2.376 398 L HA -0.099 4.242 4.340 0.001 0.000 0.219 398 L C 2.446 179.359 176.870 0.071 0.000 1.133 398 L CA 0.657 55.522 54.840 0.042 0.000 0.816 398 L CB -0.142 42.007 42.059 0.150 0.000 0.933 398 L HN 0.057 nan 8.230 nan 0.000 0.449 399 R N -0.432 120.020 120.500 -0.080 0.000 2.055 399 R HA 0.031 4.371 4.340 0.001 0.000 0.221 399 R C 2.348 178.613 176.300 -0.059 0.000 1.154 399 R CA 0.434 56.474 56.100 -0.101 0.000 0.975 399 R CB -0.228 29.849 30.300 -0.371 0.000 0.869 399 R HN 0.214 nan 8.270 nan 0.000 0.437 400 R N 0.878 121.321 120.500 -0.094 0.000 2.119 400 R HA -0.141 4.200 4.340 0.001 0.000 0.246 400 R C 2.270 178.554 176.300 -0.026 0.000 1.146 400 R CA 1.429 57.494 56.100 -0.060 0.000 0.962 400 R CB -0.435 29.825 30.300 -0.066 0.000 0.863 400 R HN 0.203 nan 8.270 nan 0.000 0.442 401 L N 0.392 121.604 121.223 -0.018 0.000 2.395 401 L HA 0.048 4.389 4.340 0.001 0.000 0.218 401 L C 0.891 177.773 176.870 0.020 0.000 1.130 401 L CA -0.225 54.614 54.840 -0.002 0.000 0.826 401 L CB -0.126 41.928 42.059 -0.008 0.000 0.941 401 L HN 0.101 nan 8.230 nan 0.000 0.451 402 A N 0.649 123.498 122.820 0.049 0.000 2.454 402 A HA 0.409 4.729 4.320 0.001 0.000 0.260 402 A C -2.101 175.527 177.584 0.073 0.000 1.106 402 A CA -1.054 51.040 52.037 0.096 0.000 0.780 402 A CB -0.370 18.776 19.000 0.243 0.000 1.044 402 A HN -0.024 nan 8.150 nan 0.000 0.498 403 P HA 0.296 nan 4.420 nan 0.000 0.272 403 P C -0.510 176.822 177.300 0.055 0.000 1.230 403 P CA -0.248 62.881 63.100 0.048 0.000 0.788 403 P CB 0.351 32.075 31.700 0.041 0.000 0.949 404 I N -1.628 118.964 120.570 0.036 0.000 2.352 404 I HA 0.501 4.671 4.170 0.001 0.000 0.290 404 I C 0.359 176.496 176.117 0.034 0.000 1.036 404 I CA 0.208 61.528 61.300 0.032 0.000 1.336 404 I CB 0.559 38.570 38.000 0.018 0.000 1.407 404 I HN 0.096 nan 8.210 nan 0.000 0.497 405 T N 2.741 117.319 114.554 0.040 0.000 2.905 405 T HA 0.545 4.896 4.350 0.001 0.000 0.283 405 T C 0.969 175.686 174.700 0.027 0.000 1.031 405 T CA 0.012 62.135 62.100 0.038 0.000 1.002 405 T CB 1.395 70.295 68.868 0.054 0.000 1.200 405 T HN 0.797 nan 8.240 nan 0.000 0.560 406 S N 0.106 115.820 115.700 0.024 0.000 2.512 406 S HA 0.182 4.652 4.470 0.001 0.000 0.216 406 S C 0.339 174.947 174.600 0.013 0.000 1.006 406 S CA -0.262 57.946 58.200 0.014 0.000 0.915 406 S CB -0.047 63.159 63.200 0.010 0.000 0.824 406 S HN 0.710 nan 8.310 nan 0.000 0.497 407 D N 3.805 124.220 120.400 0.026 0.000 2.363 407 D HA 0.232 4.872 4.640 0.001 0.000 0.263 407 D C -1.584 174.732 176.300 0.025 0.000 1.258 407 D CA -1.942 52.076 54.000 0.030 0.000 0.907 407 D CB 1.135 41.965 40.800 0.051 0.000 1.107 407 D HN 0.018 nan 8.370 nan 0.000 0.495 408 P HA -0.208 nan 4.420 nan 0.000 0.216 408 P C 1.394 178.703 177.300 0.016 0.000 1.154 408 P CA 2.171 65.266 63.100 -0.007 0.000 0.865 408 P CB -0.038 31.634 31.700 -0.047 0.000 0.789 409 T N -2.733 111.842 114.554 0.034 0.000 2.746 409 T HA -0.199 4.152 4.350 0.001 0.000 0.267 409 T C 1.840 176.586 174.700 0.077 0.000 1.039 409 T CA 1.505 63.639 62.100 0.057 0.000 1.142 409 T CB -0.886 68.026 68.868 0.074 0.000 0.866 409 T HN 0.023 nan 8.240 nan 0.000 0.444 410 E N 2.131 122.386 120.200 0.091 0.000 2.031 410 E HA 0.037 4.387 4.350 0.001 0.000 0.193 410 E C 2.407 179.064 176.600 0.094 0.000 0.994 410 E CA 1.559 58.042 56.400 0.138 0.000 0.800 410 E CB -0.983 28.800 29.700 0.138 0.000 0.752 410 E HN 0.623 nan 8.360 nan 0.000 0.447 411 A N -0.547 122.302 122.820 0.049 0.000 1.972 411 A HA -0.166 4.154 4.320 0.001 0.000 0.219 411 A C 2.386 179.968 177.584 -0.004 0.000 1.169 411 A CA 2.058 54.101 52.037 0.010 0.000 0.635 411 A CB -0.918 18.086 19.000 0.008 0.000 0.810 411 A HN 0.370 nan 8.150 nan 0.000 0.446 412 T N 0.002 114.565 114.554 0.014 0.000 2.857 412 T HA 0.085 4.436 4.350 0.001 0.000 0.266 412 T C 2.203 176.908 174.700 0.008 0.000 1.048 412 T CA 1.251 63.356 62.100 0.009 0.000 1.139 412 T CB -0.303 68.576 68.868 0.019 0.000 0.874 412 T HN 0.581 nan 8.240 nan 0.000 0.455 413 A N 1.323 124.164 122.820 0.034 0.000 1.873 413 A HA -0.025 4.296 4.320 0.001 0.000 0.215 413 A C 2.547 180.100 177.584 -0.051 0.000 1.186 413 A CA 1.379 53.452 52.037 0.059 0.000 0.616 413 A CB -0.938 18.181 19.000 0.198 0.000 0.823 413 A HN 0.369 nan 8.150 nan 0.000 0.442 414 V N 0.046 119.826 119.914 -0.223 0.000 2.407 414 V HA -0.141 3.980 4.120 0.001 0.000 0.248 414 V C 2.720 178.759 176.094 -0.091 0.000 1.055 414 V CA 1.744 63.811 62.300 -0.389 0.000 1.049 414 V CB -1.774 29.782 31.823 -0.446 0.000 0.662 414 V HN 0.555 nan 8.190 nan 0.000 0.455 415 G N -0.037 108.730 108.800 -0.055 0.000 2.404 415 G HA2 -0.157 3.803 3.960 0.001 0.000 0.215 415 G HA3 -0.157 3.803 3.960 0.001 0.000 0.215 415 G C 1.765 176.654 174.900 -0.018 0.000 1.174 415 G CA 1.057 46.148 45.100 -0.015 0.000 0.780 415 G HN 0.621 nan 8.290 nan 0.000 0.537 416 A N 0.094 122.895 122.820 -0.031 0.000 1.902 416 A HA 0.080 4.401 4.320 0.001 0.000 0.217 416 A C 2.588 180.118 177.584 -0.090 0.000 1.181 416 A CA 1.846 53.855 52.037 -0.047 0.000 0.623 416 A CB -0.618 18.363 19.000 -0.032 0.000 0.818 416 A HN 0.261 nan 8.150 nan 0.000 0.443 417 V N 0.019 119.876 119.914 -0.095 0.000 2.427 417 V HA -0.211 3.910 4.120 0.001 0.000 0.248 417 V C 2.570 178.502 176.094 -0.271 0.000 1.051 417 V CA 2.323 64.495 62.300 -0.214 0.000 1.048 417 V CB -0.643 31.111 31.823 -0.115 0.000 0.666 417 V HN 0.731 nan 8.190 nan 0.000 0.456 418 E N 1.196 121.349 120.200 -0.078 0.000 2.051 418 E HA -0.181 4.169 4.350 0.001 0.000 0.192 418 E C 2.135 178.755 176.600 0.033 0.000 0.991 418 E CA 1.777 58.212 56.400 0.059 0.000 0.799 418 E CB -0.522 29.297 29.700 0.199 0.000 0.748 418 E HN 0.484 nan 8.360 nan 0.000 0.449 419 A N 0.279 123.091 122.820 -0.015 0.000 1.972 419 A HA -0.182 4.138 4.320 0.001 0.000 0.219 419 A C 2.372 179.915 177.584 -0.070 0.000 1.169 419 A CA 2.184 54.205 52.037 -0.027 0.000 0.635 419 A CB -0.961 18.017 19.000 -0.036 0.000 0.810 419 A HN 0.443 nan 8.150 nan 0.000 0.446 420 S N -0.998 114.603 115.700 -0.164 0.000 2.402 420 S HA -0.106 4.365 4.470 0.001 0.000 0.229 420 S C 1.760 176.209 174.600 -0.253 0.000 1.021 420 S CA 1.289 59.339 58.200 -0.250 0.000 0.974 420 S CB -0.791 62.178 63.200 -0.385 0.000 0.800 420 S HN 0.470 nan 8.310 nan 0.000 0.484 421 F N 2.118 121.970 119.950 -0.163 0.000 2.098 421 F HA 0.131 4.658 4.527 0.000 0.000 0.294 421 F C 2.671 178.426 175.800 -0.076 0.000 1.107 421 F CA 1.096 59.010 58.000 -0.143 0.000 1.234 421 F CB -0.299 38.583 39.000 -0.197 0.000 1.002 421 F HN 0.155 nan 8.300 nan 0.000 0.472 422 K N 1.010 121.495 120.400 0.141 0.000 2.113 422 K HA -0.218 4.103 4.320 0.001 0.000 0.208 422 K C 1.377 178.003 176.600 0.043 0.000 1.047 422 K CA 1.924 58.258 56.287 0.080 0.000 0.928 422 K CB -0.667 31.868 32.500 0.058 0.000 0.716 422 K HN 0.441 nan 8.250 nan 0.000 0.446 423 C N -1.849 117.460 119.300 0.015 0.000 2.742 423 C HA 0.484 4.944 4.460 0.001 0.000 0.283 423 C C 0.050 175.033 174.990 -0.012 0.000 1.451 423 C CA -1.206 57.811 59.018 -0.002 0.000 1.785 423 C CB -2.026 25.703 27.740 -0.019 0.000 2.664 423 C HN 0.369 nan 8.230 nan 0.000 0.544 424 C N 2.655 121.955 119.300 -0.001 0.000 2.272 424 C HA -0.091 4.369 4.460 0.001 0.000 0.207 424 C C 1.014 175.981 174.990 -0.038 0.000 1.209 424 C CA 1.290 60.300 59.018 -0.013 0.000 2.807 424 C CB -2.956 24.793 27.740 0.014 0.000 1.686 424 C HN 0.958 nan 8.230 nan 0.000 0.301 425 S N 1.238 116.893 115.700 -0.076 0.000 2.586 425 S HA 0.559 5.029 4.470 0.001 0.000 0.274 425 S C 1.334 175.906 174.600 -0.046 0.000 1.281 425 S CA 0.322 58.475 58.200 -0.079 0.000 1.035 425 S CB 1.412 64.545 63.200 -0.112 0.000 0.962 425 S HN 0.923 nan 8.310 nan 0.000 0.512 426 G N 1.952 110.746 108.800 -0.010 0.000 2.712 426 G HA2 0.500 4.461 3.960 0.001 0.000 0.212 426 G HA3 0.500 4.461 3.960 0.001 0.000 0.212 426 G C 0.251 175.262 174.900 0.184 0.000 1.142 426 G CA 0.465 45.630 45.100 0.108 0.000 0.789 426 G HN 1.196 nan 8.290 nan 0.000 0.535 427 A N -0.896 121.960 122.820 0.059 0.000 2.549 427 A HA 0.600 4.920 4.320 0.001 0.000 0.291 427 A C -1.761 175.800 177.584 -0.038 0.000 1.034 427 A CA -0.691 51.384 52.037 0.064 0.000 0.655 427 A CB 0.341 19.469 19.000 0.212 0.000 1.299 427 A HN 0.165 nan 8.150 nan 0.000 0.427 428 I N 1.917 122.468 120.570 -0.032 0.000 2.464 428 I HA 0.306 4.476 4.170 0.001 0.000 0.277 428 I C -0.771 175.322 176.117 -0.040 0.000 1.040 428 I CA -0.182 61.087 61.300 -0.052 0.000 1.153 428 I CB 1.048 39.020 38.000 -0.047 0.000 1.274 428 I HN 0.472 nan 8.210 nan 0.000 0.469 429 I N 6.665 127.202 120.570 -0.055 0.000 2.396 429 I HA 0.236 4.406 4.170 0.001 0.000 0.289 429 I C -0.216 175.880 176.117 -0.036 0.000 1.056 429 I CA -0.416 60.854 61.300 -0.049 0.000 1.365 429 I CB 0.886 38.852 38.000 -0.057 0.000 1.407 429 I HN 0.174 nan 8.210 nan 0.000 0.509 430 V N 7.580 127.478 119.914 -0.027 0.000 2.540 430 V HA 0.378 4.499 4.120 0.001 0.000 0.302 430 V C -0.273 175.812 176.094 -0.014 0.000 1.035 430 V CA -0.697 61.592 62.300 -0.019 0.000 0.873 430 V CB 1.976 33.785 31.823 -0.023 0.000 0.992 430 V HN 0.366 nan 8.190 nan 0.000 0.428 431 L N 4.072 125.294 121.223 -0.002 0.000 2.280 431 L HA 0.758 5.098 4.340 0.001 0.000 0.287 431 L C 0.167 177.043 176.870 0.010 0.000 1.023 431 L CA 0.576 55.422 54.840 0.009 0.000 0.819 431 L CB 1.538 43.607 42.059 0.016 0.000 1.212 431 L HN 0.850 nan 8.230 nan 0.000 0.420 432 T N 1.393 115.942 114.554 -0.009 0.000 2.923 432 T HA 0.391 4.741 4.350 0.001 0.000 0.311 432 T C 0.492 175.176 174.700 -0.026 0.000 1.183 432 T CA -0.451 61.633 62.100 -0.027 0.000 1.020 432 T CB 1.643 70.456 68.868 -0.091 0.000 1.165 432 T HN 0.560 nan 8.240 nan 0.000 0.482 433 K N 1.315 121.701 120.400 -0.023 0.000 2.141 433 K HA 0.185 4.506 4.320 0.001 0.000 0.202 433 K C 2.208 178.790 176.600 -0.031 0.000 1.045 433 K CA 1.725 58.001 56.287 -0.020 0.000 0.971 433 K CB -0.063 32.427 32.500 -0.017 0.000 0.795 433 K HN 0.558 nan 8.250 nan 0.000 0.459 434 S N -1.756 113.919 115.700 -0.042 0.000 2.486 434 S HA 0.233 4.704 4.470 0.001 0.000 0.220 434 S C 1.542 176.092 174.600 -0.083 0.000 1.011 434 S CA 0.493 58.673 58.200 -0.034 0.000 0.921 434 S CB 0.482 63.674 63.200 -0.015 0.000 0.785 434 S HN 0.487 nan 8.310 nan 0.000 0.517 435 G N 1.934 110.617 108.800 -0.196 0.000 2.254 435 G HA2 -0.289 3.671 3.960 0.001 0.000 0.225 435 G HA3 -0.289 3.671 3.960 0.001 0.000 0.225 435 G C 1.057 175.438 174.900 -0.864 0.000 1.003 435 G CA 0.189 44.991 45.100 -0.497 0.000 0.622 435 G HN 0.419 nan 8.290 nan 0.000 0.507 436 R N 1.006 121.275 120.500 -0.385 0.000 2.133 436 R HA -0.132 4.208 4.340 0.001 0.000 0.247 436 R C 2.751 178.956 176.300 -0.158 0.000 1.151 436 R CA 2.087 58.092 56.100 -0.158 0.000 0.971 436 R CB -0.452 29.860 30.300 0.020 0.000 0.866 436 R HN 0.507 nan 8.270 nan 0.000 0.447 437 S N 0.568 116.181 115.700 -0.144 0.000 2.368 437 S HA -0.127 4.344 4.470 0.001 0.000 0.225 437 S C 2.096 176.639 174.600 -0.095 0.000 1.030 437 S CA 1.192 59.353 58.200 -0.065 0.000 0.999 437 S CB -0.176 63.006 63.200 -0.030 0.000 0.844 437 S HN 0.496 nan 8.310 nan 0.000 0.459 438 A N 1.848 124.541 122.820 -0.212 0.000 1.969 438 A HA -0.134 4.186 4.320 0.001 0.000 0.218 438 A C 1.845 179.335 177.584 -0.157 0.000 1.169 438 A CA 1.277 53.206 52.037 -0.180 0.000 0.635 438 A CB -0.733 18.129 19.000 -0.230 0.000 0.810 438 A HN 0.499 nan 8.150 nan 0.000 0.445 439 H N -0.116 118.806 119.070 -0.247 0.000 2.326 439 H HA -0.097 4.459 4.556 0.001 0.000 0.301 439 H C 2.161 177.432 175.328 -0.095 0.000 1.081 439 H CA 1.728 57.557 56.048 -0.365 0.000 1.334 439 H CB -0.612 28.883 29.762 -0.445 0.000 1.385 439 H HN 0.666 nan 8.280 nan 0.000 0.504 440 Q N 0.133 119.991 119.800 0.098 0.000 2.084 440 Q HA -0.090 4.250 4.340 0.001 0.000 0.202 440 Q C 2.563 178.686 176.000 0.206 0.000 0.978 440 Q CA 1.411 57.296 55.803 0.136 0.000 0.844 440 Q CB -0.031 28.793 28.738 0.143 0.000 0.898 440 Q HN 0.174 nan 8.270 nan 0.000 0.426 441 V N 0.940 120.955 119.914 0.169 0.000 2.343 441 V HA -0.281 3.840 4.120 0.001 0.000 0.247 441 V C 2.239 178.465 176.094 0.220 0.000 1.051 441 V CA 1.815 64.240 62.300 0.208 0.000 1.036 441 V CB -0.941 30.942 31.823 0.101 0.000 0.654 441 V HN 0.416 nan 8.190 nan 0.000 0.451 442 A N 1.188 124.100 122.820 0.152 0.000 2.019 442 A HA -0.235 4.085 4.320 0.001 0.000 0.219 442 A C 2.305 179.984 177.584 0.158 0.000 1.164 442 A CA 1.861 53.998 52.037 0.167 0.000 0.644 442 A CB -0.530 18.578 19.000 0.181 0.000 0.805 442 A HN 0.738 nan 8.150 nan 0.000 0.449 443 R N -2.142 118.404 120.500 0.076 0.000 2.148 443 R HA -0.096 4.244 4.340 0.001 0.000 0.227 443 R C 1.264 177.489 176.300 -0.125 0.000 1.103 443 R CA 1.591 57.653 56.100 -0.063 0.000 0.983 443 R CB -0.660 29.513 30.300 -0.212 0.000 0.874 443 R HN 0.466 nan 8.270 nan 0.000 0.451 444 Y N 0.851 121.274 120.300 0.205 0.000 2.583 444 Y HA 0.200 4.751 4.550 0.002 0.000 0.293 444 Y C 0.107 176.207 175.900 0.333 0.000 1.157 444 Y CA 0.021 58.298 58.100 0.296 0.000 1.315 444 Y CB 0.286 38.959 38.460 0.356 0.000 1.021 444 Y HN -0.069 nan 8.280 nan 0.000 0.536 445 R N -0.365 120.336 120.500 0.334 0.000 3.076 445 R HA -0.129 4.211 4.340 0.001 0.000 0.261 445 R C -2.977 173.512 176.300 0.315 0.000 0.930 445 R CA 0.185 56.473 56.100 0.314 0.000 0.649 445 R CB -2.199 28.298 30.300 0.329 0.000 1.350 445 R HN 0.279 nan 8.270 nan 0.000 0.453 446 P HA 0.098 nan 4.420 nan 0.000 0.274 446 P C 0.539 177.728 177.300 -0.184 0.000 1.246 446 P CA -0.353 62.606 63.100 -0.235 0.000 0.795 446 P CB 0.741 32.287 31.700 -0.257 0.000 1.006 447 R N 1.716 121.897 120.500 -0.531 0.000 2.127 447 R HA 0.148 4.488 4.340 0.001 0.000 0.217 447 R C 0.802 177.006 176.300 -0.160 0.000 1.074 447 R CA 0.700 56.589 56.100 -0.352 0.000 0.991 447 R CB -0.803 29.218 30.300 -0.465 0.000 0.895 447 R HN 0.568 nan 8.270 nan 0.000 0.450 448 A N 2.875 125.560 122.820 -0.225 0.000 2.440 448 A HA 0.322 4.642 4.320 0.001 0.000 0.251 448 A C -2.210 175.398 177.584 0.039 0.000 1.089 448 A CA -1.450 50.535 52.037 -0.086 0.000 0.779 448 A CB -0.162 18.754 19.000 -0.139 0.000 1.022 448 A HN 0.312 nan 8.150 nan 0.000 0.492 449 P HA 0.074 nan 4.420 nan 0.000 0.264 449 P C -0.717 176.696 177.300 0.188 0.000 1.193 449 P CA 0.487 63.750 63.100 0.272 0.000 0.763 449 P CB 0.387 32.164 31.700 0.129 0.000 0.810 450 I N 4.815 125.553 120.570 0.280 0.000 2.281 450 I HA 0.215 4.385 4.170 0.001 0.000 0.293 450 I C 0.875 177.083 176.117 0.152 0.000 1.085 450 I CA -0.489 60.901 61.300 0.150 0.000 1.257 450 I CB 0.040 38.116 38.000 0.127 0.000 1.430 450 I HN 0.137 nan 8.210 nan 0.000 0.489 451 I N 6.112 126.686 120.570 0.007 0.000 2.379 451 I HA 0.315 4.486 4.170 0.001 0.000 0.290 451 I C 0.609 176.706 176.117 -0.033 0.000 1.063 451 I CA -0.121 61.136 61.300 -0.073 0.000 1.351 451 I CB 0.914 38.762 38.000 -0.254 0.000 1.410 451 I HN 0.561 nan 8.210 nan 0.000 0.505 452 A N 7.245 130.059 122.820 -0.009 0.000 2.258 452 A HA 0.610 4.930 4.320 0.001 0.000 0.316 452 A C -0.466 177.122 177.584 0.007 0.000 1.279 452 A CA -0.456 51.571 52.037 -0.017 0.000 0.876 452 A CB 0.812 19.788 19.000 -0.041 0.000 1.170 452 A HN 0.474 nan 8.150 nan 0.000 0.520 453 V N 2.821 122.750 119.914 0.025 0.000 2.364 453 V HA 0.644 4.765 4.120 0.001 0.000 0.272 453 V C 0.479 176.616 176.094 0.071 0.000 1.036 453 V CA 0.050 62.407 62.300 0.095 0.000 0.880 453 V CB 1.116 33.017 31.823 0.130 0.000 0.991 453 V HN 0.970 nan 8.190 nan 0.000 0.460 454 T N 4.471 119.073 114.554 0.081 0.000 2.900 454 T HA 0.444 4.794 4.350 0.001 0.000 0.303 454 T C 0.648 175.367 174.700 0.031 0.000 1.142 454 T CA -0.696 61.427 62.100 0.038 0.000 1.007 454 T CB 1.598 70.474 68.868 0.014 0.000 1.156 454 T HN 0.687 nan 8.240 nan 0.000 0.490 455 R N 1.746 122.247 120.500 0.002 0.000 2.312 455 R HA 0.249 4.589 4.340 0.001 0.000 0.205 455 R C 0.634 176.928 176.300 -0.011 0.000 0.904 455 R CA -0.452 55.634 56.100 -0.023 0.000 1.052 455 R CB -0.011 30.265 30.300 -0.040 0.000 1.014 455 R HN 0.307 nan 8.270 nan 0.000 0.503 456 N N 2.988 121.690 118.700 0.003 0.000 2.411 456 N HA 0.061 4.801 4.740 0.001 0.000 0.259 456 N C -1.627 173.900 175.510 0.028 0.000 1.103 456 N CA -1.952 51.104 53.050 0.009 0.000 0.954 456 N CB 1.492 39.983 38.487 0.006 0.000 1.085 456 N HN -0.084 nan 8.380 nan 0.000 0.485 457 P HA -0.173 nan 4.420 nan 0.000 0.216 457 P C 1.139 178.482 177.300 0.071 0.000 1.153 457 P CA 1.180 64.318 63.100 0.062 0.000 0.848 457 P CB 0.527 32.259 31.700 0.052 0.000 0.787 458 Q N 0.161 119.991 119.800 0.051 0.000 2.050 458 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 458 Q C 2.312 178.350 176.000 0.063 0.000 0.980 458 Q CA 2.840 58.675 55.803 0.053 0.000 0.840 458 Q CB -0.594 28.165 28.738 0.035 0.000 0.898 458 Q HN 0.292 nan 8.270 nan 0.000 0.424 459 T N -1.918 112.667 114.554 0.051 0.000 2.881 459 T HA -0.043 4.307 4.350 0.001 0.000 0.270 459 T C 1.747 176.474 174.700 0.045 0.000 1.068 459 T CA 1.071 63.203 62.100 0.053 0.000 1.131 459 T CB -0.320 68.559 68.868 0.018 0.000 0.871 459 T HN 0.346 nan 8.240 nan 0.000 0.479 460 A N 2.097 124.947 122.820 0.049 0.000 1.877 460 A HA -0.013 4.308 4.320 0.001 0.000 0.216 460 A C 2.634 180.236 177.584 0.030 0.000 1.186 460 A CA 1.378 53.442 52.037 0.045 0.000 0.620 460 A CB -0.611 18.452 19.000 0.104 0.000 0.822 460 A HN 0.567 nan 8.150 nan 0.000 0.443 461 R N -0.648 119.911 120.500 0.099 0.000 2.090 461 R HA -0.092 4.248 4.340 0.001 0.000 0.228 461 R C 2.358 178.760 176.300 0.170 0.000 1.110 461 R CA 1.472 57.675 56.100 0.170 0.000 0.973 461 R CB -0.303 30.088 30.300 0.151 0.000 0.869 461 R HN 0.673 nan 8.270 nan 0.000 0.440 462 Q N 0.127 120.005 119.800 0.131 0.000 2.291 462 Q HA -0.024 4.316 4.340 0.001 0.000 0.205 462 Q C 2.010 178.150 176.000 0.234 0.000 0.970 462 Q CA 1.024 56.931 55.803 0.173 0.000 0.876 462 Q CB -0.008 28.833 28.738 0.171 0.000 0.935 462 Q HN 0.330 nan 8.270 nan 0.000 0.455 463 A N 0.808 123.705 122.820 0.128 0.000 2.076 463 A HA -0.215 4.105 4.320 0.001 0.000 0.220 463 A C 1.448 179.103 177.584 0.117 0.000 1.160 463 A CA 1.164 53.273 52.037 0.120 0.000 0.653 463 A CB -0.574 18.381 19.000 -0.075 0.000 0.801 463 A HN 0.379 nan 8.150 nan 0.000 0.455 464 H N -0.454 118.711 119.070 0.158 0.000 2.521 464 H HA 0.020 4.576 4.556 0.001 0.000 0.286 464 H C 1.687 177.065 175.328 0.083 0.000 1.034 464 H CA 1.108 57.207 56.048 0.085 0.000 1.278 464 H CB -0.152 29.638 29.762 0.046 0.000 1.386 464 H HN 0.462 nan 8.280 nan 0.000 0.567 465 L N 0.212 121.559 121.223 0.208 0.000 2.456 465 L HA -0.103 4.237 4.340 0.001 0.000 0.224 465 L C -0.074 176.652 176.870 -0.240 0.000 1.148 465 L CA 0.499 55.315 54.840 -0.039 0.000 0.825 465 L CB -0.144 41.812 42.059 -0.172 0.000 0.937 465 L HN 0.112 nan 8.230 nan 0.000 0.450 466 Y N -1.031 119.286 120.300 0.029 0.000 2.377 466 Y HA 0.425 4.975 4.550 0.001 0.000 0.339 466 Y C 0.488 176.398 175.900 0.016 0.000 1.011 466 Y CA -1.641 56.473 58.100 0.024 0.000 1.093 466 Y CB 0.776 39.272 38.460 0.061 0.000 1.201 466 Y HN -0.165 nan 8.280 nan 0.000 0.455 467 R N 1.615 122.206 120.500 0.152 0.000 2.473 467 R HA 0.332 4.673 4.340 0.001 0.000 0.315 467 R C 1.012 177.383 176.300 0.118 0.000 0.972 467 R CA 1.212 57.375 56.100 0.104 0.000 1.047 467 R CB -0.750 29.613 30.300 0.105 0.000 0.932 467 R HN 0.987 nan 8.270 nan 0.000 0.411 468 G N 4.166 112.991 108.800 0.042 0.000 2.143 468 G HA2 -0.256 3.704 3.960 0.001 0.000 0.249 468 G HA3 -0.256 3.704 3.960 0.001 0.000 0.249 468 G C 0.094 175.057 174.900 0.105 0.000 0.981 468 G CA 0.133 45.291 45.100 0.097 0.000 0.665 468 G HN 0.566 nan 8.290 nan 0.000 0.528 469 I N 1.059 121.620 120.570 -0.015 0.000 2.306 469 I HA 0.394 4.565 4.170 0.001 0.000 0.288 469 I C -0.214 175.847 176.117 -0.094 0.000 1.036 469 I CA -0.719 60.604 61.300 0.038 0.000 1.221 469 I CB 0.469 38.495 38.000 0.043 0.000 1.385 469 I HN -0.055 nan 8.210 nan 0.000 0.472 470 F N 7.687 127.647 119.950 0.017 0.000 2.375 470 F HA 0.372 4.899 4.527 0.001 0.000 0.362 470 F C -2.065 173.691 175.800 -0.072 0.000 1.129 470 F CA -2.719 55.283 58.000 0.005 0.000 1.154 470 F CB 0.343 39.366 39.000 0.039 0.000 1.205 470 F HN 0.239 nan 8.300 nan 0.000 0.513 471 P HA 0.172 nan 4.420 nan 0.000 0.271 471 P C -0.796 176.549 177.300 0.074 0.000 1.220 471 P CA -0.048 63.045 63.100 -0.012 0.000 0.768 471 P CB 1.141 32.754 31.700 -0.145 0.000 0.848 472 V N 5.201 125.170 119.914 0.091 0.000 2.498 472 V HA 0.148 4.269 4.120 0.001 0.000 0.283 472 V C -0.407 175.865 176.094 0.296 0.000 1.015 472 V CA -0.629 61.756 62.300 0.142 0.000 0.867 472 V CB 1.531 33.323 31.823 -0.051 0.000 1.025 472 V HN 0.372 nan 8.190 nan 0.000 0.441 473 L N 5.479 126.899 121.223 0.328 0.000 2.360 473 L HA 0.484 4.824 4.340 0.001 0.000 0.276 473 L C 0.046 177.034 176.870 0.197 0.000 1.121 473 L CA 0.485 55.469 54.840 0.241 0.000 0.845 473 L CB 0.863 43.037 42.059 0.192 0.000 1.143 473 L HN 0.791 nan 8.230 nan 0.000 0.452 474 C N 6.319 125.606 119.300 -0.021 0.000 2.307 474 C HA 0.405 4.865 4.460 0.001 0.000 0.340 474 C C 1.207 176.019 174.990 -0.297 0.000 1.275 474 C CA -0.658 58.091 59.018 -0.449 0.000 1.811 474 C CB -0.135 27.353 27.740 -0.419 0.000 2.372 474 C HN 0.936 nan 8.230 nan 0.000 0.531 475 K N 2.646 122.842 120.400 -0.339 0.000 2.353 475 K HA 0.131 4.451 4.320 0.001 0.000 0.195 475 K C 0.027 176.508 176.600 -0.198 0.000 1.031 475 K CA 0.030 56.189 56.287 -0.214 0.000 1.079 475 K CB 0.129 32.521 32.500 -0.181 0.000 0.857 475 K HN 0.741 nan 8.250 nan 0.000 0.535 476 D N 4.133 124.374 120.400 -0.266 0.000 2.425 476 D HA 0.052 4.692 4.640 0.001 0.000 0.247 476 D C -2.009 174.208 176.300 -0.138 0.000 1.147 476 D CA -0.849 53.034 54.000 -0.195 0.000 0.879 476 D CB 0.887 41.549 40.800 -0.230 0.000 1.179 476 D HN 0.074 nan 8.370 nan 0.000 0.456 477 P HA -0.049 nan 4.420 nan 0.000 0.267 477 P C 0.043 177.307 177.300 -0.060 0.000 1.200 477 P CA -0.278 62.781 63.100 -0.068 0.000 0.772 477 P CB 0.716 32.385 31.700 -0.052 0.000 0.855 478 V N 3.300 123.189 119.914 -0.042 0.000 2.872 478 V HA -0.058 4.063 4.120 0.001 0.000 0.307 478 V C 1.101 177.185 176.094 -0.017 0.000 1.072 478 V CA 0.321 62.606 62.300 -0.025 0.000 1.148 478 V CB -0.008 31.812 31.823 -0.004 0.000 0.954 478 V HN 0.548 nan 8.190 nan 0.000 0.490 479 Q N 2.717 122.511 119.800 -0.011 0.000 2.288 479 Q HA 0.210 4.550 4.340 0.001 0.000 0.254 479 Q C 1.099 177.111 176.000 0.022 0.000 0.932 479 Q CA -0.011 55.789 55.803 -0.005 0.000 0.902 479 Q CB 1.025 29.752 28.738 -0.017 0.000 1.203 479 Q HN 0.724 nan 8.270 nan 0.000 0.415 480 E N 1.073 121.284 120.200 0.018 0.000 2.160 480 E HA -0.135 4.215 4.350 0.001 0.000 0.195 480 E C 0.081 176.712 176.600 0.052 0.000 0.991 480 E CA 1.044 57.460 56.400 0.028 0.000 0.810 480 E CB 0.247 29.957 29.700 0.017 0.000 0.742 480 E HN 0.615 nan 8.360 nan 0.000 0.466 481 A N -0.402 122.451 122.820 0.056 0.000 2.256 481 A HA 0.225 4.545 4.320 0.001 0.000 0.318 481 A C -0.029 177.645 177.584 0.150 0.000 1.103 481 A CA -0.543 51.550 52.037 0.093 0.000 0.860 481 A CB 0.432 19.470 19.000 0.064 0.000 1.182 481 A HN 0.304 nan 8.150 nan 0.000 0.501 482 W N 1.030 122.328 121.300 -0.002 0.000 2.573 482 W HA 0.188 4.848 4.660 0.000 0.000 0.317 482 W C 2.260 178.780 176.519 0.002 0.000 1.128 482 W CA 2.359 59.704 57.345 0.000 0.000 1.407 482 W CB -0.787 28.677 29.460 0.007 0.000 1.201 482 W HN 0.765 nan 8.180 nan 0.000 0.474 483 A N 0.509 123.271 122.820 -0.096 0.000 1.944 483 A HA -0.399 3.922 4.320 0.001 0.000 0.222 483 A C 1.841 179.250 177.584 -0.292 0.000 1.237 483 A CA 2.963 54.802 52.037 -0.330 0.000 0.668 483 A CB -1.322 17.639 19.000 -0.064 0.000 0.830 483 A HN 0.479 nan 8.150 nan 0.000 0.471 484 E N -0.089 120.023 120.200 -0.146 0.000 2.150 484 E HA -0.169 4.181 4.350 0.001 0.000 0.193 484 E C 1.587 178.103 176.600 -0.141 0.000 0.985 484 E CA 1.566 57.897 56.400 -0.115 0.000 0.814 484 E CB -0.424 29.244 29.700 -0.054 0.000 0.752 484 E HN 0.663 nan 8.360 nan 0.000 0.466 485 D N -1.125 119.175 120.400 -0.167 0.000 2.144 485 D HA -0.122 4.519 4.640 0.001 0.000 0.199 485 D C 1.832 178.010 176.300 -0.204 0.000 0.984 485 D CA 1.330 55.241 54.000 -0.148 0.000 0.834 485 D CB 0.053 40.792 40.800 -0.101 0.000 0.955 485 D HN 0.116 nan 8.370 nan 0.000 0.465 486 V N 0.915 120.609 119.914 -0.366 0.000 2.343 486 V HA -0.211 3.909 4.120 0.001 0.000 0.247 486 V C 1.690 177.662 176.094 -0.202 0.000 1.051 486 V CA 2.063 64.148 62.300 -0.357 0.000 1.036 486 V CB -0.448 31.009 31.823 -0.611 0.000 0.654 486 V HN 0.317 nan 8.190 nan 0.000 0.451 487 D N -0.424 119.868 120.400 -0.180 0.000 2.224 487 D HA -0.100 4.541 4.640 0.001 0.000 0.205 487 D C 1.994 178.260 176.300 -0.056 0.000 0.965 487 D CA 0.745 54.682 54.000 -0.105 0.000 0.852 487 D CB -0.053 40.688 40.800 -0.098 0.000 0.947 487 D HN 0.359 nan 8.370 nan 0.000 0.494 488 L N 1.365 122.549 121.223 -0.065 0.000 2.046 488 L HA -0.128 4.212 4.340 0.001 0.000 0.208 488 L C 2.210 179.090 176.870 0.017 0.000 1.077 488 L CA 1.650 56.471 54.840 -0.032 0.000 0.747 488 L CB -0.182 41.841 42.059 -0.061 0.000 0.896 488 L HN -0.181 nan 8.230 nan 0.000 0.432 489 R N -1.629 118.872 120.500 0.002 0.000 2.075 489 R HA -0.018 4.322 4.340 0.001 0.000 0.226 489 R C 2.121 178.491 176.300 0.117 0.000 1.114 489 R CA 1.226 57.375 56.100 0.083 0.000 0.972 489 R CB -0.387 29.928 30.300 0.026 0.000 0.869 489 R HN 0.264 nan 8.270 nan 0.000 0.437 490 V N 1.933 121.863 119.914 0.026 0.000 2.407 490 V HA -0.230 3.891 4.120 0.001 0.000 0.248 490 V C 1.715 177.824 176.094 0.025 0.000 1.055 490 V CA 1.615 63.917 62.300 0.004 0.000 1.049 490 V CB -0.455 31.341 31.823 -0.043 0.000 0.662 490 V HN 0.366 nan 8.190 nan 0.000 0.455 491 N N -0.653 118.074 118.700 0.045 0.000 2.354 491 N HA -0.083 4.657 4.740 0.001 0.000 0.179 491 N C 1.704 177.281 175.510 0.112 0.000 1.021 491 N CA 1.025 54.108 53.050 0.056 0.000 0.887 491 N CB -0.155 38.357 38.487 0.042 0.000 0.974 491 N HN 0.516 nan 8.380 nan 0.000 0.437 492 F N 2.450 122.391 119.950 -0.015 0.000 2.051 492 F HA -0.061 4.466 4.527 0.001 0.000 0.296 492 F C 2.302 178.101 175.800 -0.002 0.000 1.122 492 F CA 1.329 59.324 58.000 -0.010 0.000 1.201 492 F CB -0.755 38.234 39.000 -0.018 0.000 0.978 492 F HN -0.017 nan 8.300 nan 0.000 0.472 493 A N 0.191 122.914 122.820 -0.162 0.000 1.940 493 A HA -0.241 4.079 4.320 0.001 0.000 0.219 493 A C 2.190 179.702 177.584 -0.120 0.000 1.176 493 A CA 2.092 53.970 52.037 -0.265 0.000 0.631 493 A CB -0.918 18.021 19.000 -0.101 0.000 0.814 493 A HN 0.522 nan 8.150 nan 0.000 0.446 494 M N 0.498 120.101 119.600 0.004 0.000 2.067 494 M HA -0.135 4.345 4.480 0.001 0.000 0.260 494 M C 1.793 178.153 176.300 0.100 0.000 1.069 494 M CA 1.729 57.108 55.300 0.132 0.000 1.117 494 M CB -0.722 31.918 32.600 0.067 0.000 1.334 494 M HN 0.484 nan 8.290 nan 0.000 0.407 495 N N -0.338 118.364 118.700 0.003 0.000 2.028 495 N HA -0.133 4.607 4.740 0.001 0.000 0.194 495 N C 1.781 177.229 175.510 -0.103 0.000 1.050 495 N CA 1.939 54.979 53.050 -0.016 0.000 0.848 495 N CB -0.932 37.566 38.487 0.018 0.000 1.038 495 N HN 0.247 nan 8.380 nan 0.000 0.423 496 V N 1.489 121.268 119.914 -0.225 0.000 2.380 496 V HA -0.216 3.904 4.120 0.001 0.000 0.251 496 V C 2.516 178.442 176.094 -0.280 0.000 1.063 496 V CA 2.080 64.219 62.300 -0.268 0.000 1.055 496 V CB -1.415 30.120 31.823 -0.479 0.000 0.657 496 V HN 0.402 nan 8.190 nan 0.000 0.455 497 G N -0.214 108.368 108.800 -0.363 0.000 2.459 497 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 497 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 497 G C 1.648 176.090 174.900 -0.763 0.000 1.183 497 G CA 0.905 45.583 45.100 -0.704 0.000 0.776 497 G HN 0.472 nan 8.290 nan 0.000 0.552 498 K N 0.645 120.786 120.400 -0.431 0.000 2.057 498 K HA 0.019 4.339 4.320 0.001 0.000 0.207 498 K C 2.968 179.478 176.600 -0.150 0.000 1.049 498 K CA 0.970 57.132 56.287 -0.208 0.000 0.931 498 K CB -0.270 32.247 32.500 0.029 0.000 0.714 498 K HN 0.273 nan 8.250 nan 0.000 0.440 499 A N 1.754 124.503 122.820 -0.117 0.000 1.908 499 A HA -0.166 4.154 4.320 0.001 0.000 0.218 499 A C 1.910 179.452 177.584 -0.070 0.000 1.181 499 A CA 1.312 53.307 52.037 -0.071 0.000 0.627 499 A CB -0.364 18.607 19.000 -0.049 0.000 0.818 499 A HN 0.233 nan 8.150 nan 0.000 0.445 500 R N -1.339 119.120 120.500 -0.069 0.000 2.319 500 R HA 0.201 4.541 4.340 0.001 0.000 0.204 500 R C 1.313 177.538 176.300 -0.126 0.000 0.954 500 R CA 0.525 56.608 56.100 -0.027 0.000 1.066 500 R CB -0.153 30.216 30.300 0.115 0.000 0.991 500 R HN 0.733 nan 8.270 nan 0.000 0.486 501 G N 0.157 108.862 108.800 -0.159 0.000 2.217 501 G HA2 -0.338 3.623 3.960 0.001 0.000 0.246 501 G HA3 -0.338 3.623 3.960 0.001 0.000 0.246 501 G C 0.742 175.471 174.900 -0.284 0.000 0.990 501 G CA 0.081 45.054 45.100 -0.211 0.000 0.627 501 G HN 0.322 nan 8.290 nan 0.000 0.522 502 F N 0.525 120.207 119.950 -0.447 0.000 2.115 502 F HA 0.170 4.698 4.527 0.000 0.000 0.300 502 F C 1.489 177.122 175.800 -0.278 0.000 1.092 502 F CA 2.463 60.171 58.000 -0.486 0.000 1.245 502 F CB -0.247 38.278 39.000 -0.792 0.000 0.995 502 F HN 0.477 nan 8.300 nan 0.000 0.481 503 F N -4.490 115.509 119.950 0.083 0.000 2.779 503 F HA 0.543 5.071 4.527 0.001 0.000 0.316 503 F C -0.426 175.376 175.800 0.003 0.000 1.164 503 F CA -2.043 55.970 58.000 0.021 0.000 0.924 503 F CB 0.466 39.474 39.000 0.015 0.000 1.348 503 F HN -0.602 nan 8.300 nan 0.000 0.467 504 K N 0.363 120.939 120.400 0.293 0.000 2.727 504 K HA 0.380 4.701 4.320 0.001 0.000 0.299 504 K C 0.611 177.314 176.600 0.172 0.000 0.996 504 K CA -0.530 55.856 56.287 0.165 0.000 1.212 504 K CB 0.496 33.048 32.500 0.086 0.000 1.529 504 K HN 0.763 nan 8.250 nan 0.000 0.646 505 K N 0.101 120.552 120.400 0.086 0.000 2.202 505 K HA 0.031 4.352 4.320 0.001 0.000 0.201 505 K C 1.824 178.432 176.600 0.014 0.000 1.051 505 K CA 0.847 57.166 56.287 0.054 0.000 0.977 505 K CB -0.087 32.434 32.500 0.036 0.000 0.792 505 K HN 0.619 nan 8.250 nan 0.000 0.469 506 G N 1.236 110.042 108.800 0.009 0.000 2.424 506 G HA2 -0.154 3.806 3.960 0.001 0.000 0.214 506 G HA3 -0.154 3.806 3.960 0.001 0.000 0.214 506 G C -0.063 174.812 174.900 -0.040 0.000 1.202 506 G CA 0.211 45.303 45.100 -0.014 0.000 0.793 506 G HN 0.308 nan 8.290 nan 0.000 0.534 507 D N 0.092 120.474 120.400 -0.029 0.000 3.269 507 D HA -0.086 4.554 4.640 0.001 0.000 0.103 507 D C 0.385 176.600 176.300 -0.140 0.000 0.912 507 D CA 0.444 54.407 54.000 -0.062 0.000 0.458 507 D CB 0.553 41.343 40.800 -0.015 0.000 0.932 507 D HN 0.042 nan 8.370 nan 0.000 0.420 508 V N 3.228 123.071 119.914 -0.118 0.000 2.461 508 V HA 0.295 4.415 4.120 0.001 0.000 0.275 508 V C 0.823 176.804 176.094 -0.189 0.000 1.047 508 V CA -0.343 61.877 62.300 -0.134 0.000 0.955 508 V CB 1.570 33.342 31.823 -0.085 0.000 0.988 508 V HN 0.293 nan 8.190 nan 0.000 0.471 509 V N 5.744 125.520 119.914 -0.230 0.000 3.001 509 V HA 0.572 4.692 4.120 0.001 0.000 0.314 509 V C -0.676 175.313 176.094 -0.174 0.000 1.099 509 V CA -0.721 61.423 62.300 -0.260 0.000 0.989 509 V CB 2.531 34.080 31.823 -0.456 0.000 1.040 509 V HN 0.618 nan 8.190 nan 0.000 0.434 510 I N 3.446 123.929 120.570 -0.144 0.000 2.378 510 I HA 0.508 4.678 4.170 0.001 0.000 0.291 510 I C -0.444 175.617 176.117 -0.093 0.000 0.992 510 I CA -0.611 60.626 61.300 -0.105 0.000 1.154 510 I CB 1.529 39.475 38.000 -0.091 0.000 1.315 510 I HN 0.170 nan 8.210 nan 0.000 0.448 511 V N 7.106 126.973 119.914 -0.078 0.000 2.409 511 V HA 0.475 4.595 4.120 0.001 0.000 0.291 511 V C -0.017 176.054 176.094 -0.040 0.000 1.020 511 V CA -0.591 61.671 62.300 -0.064 0.000 0.848 511 V CB 2.182 33.962 31.823 -0.072 0.000 0.990 511 V HN 0.439 nan 8.190 nan 0.000 0.430 512 L N 5.607 126.815 121.223 -0.026 0.000 2.305 512 L HA 0.837 5.177 4.340 0.001 0.000 0.284 512 L C 0.341 177.217 176.870 0.011 0.000 1.013 512 L CA -0.117 54.721 54.840 -0.005 0.000 0.819 512 L CB 1.800 43.860 42.059 0.002 0.000 1.227 512 L HN 0.865 nan 8.230 nan 0.000 0.417 513 T N -0.537 114.036 114.554 0.031 0.000 2.654 513 T HA 0.722 5.072 4.350 0.001 0.000 0.289 513 T C -0.006 174.775 174.700 0.135 0.000 1.062 513 T CA -0.375 61.764 62.100 0.066 0.000 1.041 513 T CB 1.596 70.473 68.868 0.015 0.000 1.417 513 T HN 0.542 nan 8.240 nan 0.000 0.510 522 T N 2.774 117.433 114.554 0.177 0.000 2.863 522 T HA 0.118 4.468 4.350 0.001 0.000 0.299 522 T C 0.572 175.312 174.700 0.067 0.000 0.973 522 T CA -0.009 62.161 62.100 0.117 0.000 0.994 522 T CB -0.152 68.766 68.868 0.084 0.000 0.961 522 T HN 0.329 nan 8.240 nan 0.000 0.552 523 N N 0.939 119.669 118.700 0.050 0.000 2.305 523 N HA 0.058 4.798 4.740 0.001 0.000 0.248 523 N C -0.726 174.795 175.510 0.018 0.000 1.290 523 N CA -0.566 52.493 53.050 0.014 0.000 0.873 523 N CB 0.764 39.232 38.487 -0.032 0.000 1.261 523 N HN 0.243 nan 8.380 nan 0.000 0.504 524 T N 1.305 115.879 114.554 0.033 0.000 2.879 524 T HA 0.406 4.757 4.350 0.001 0.000 0.290 524 T C -0.796 173.911 174.700 0.012 0.000 0.993 524 T CA -0.564 61.551 62.100 0.026 0.000 0.975 524 T CB 1.933 70.828 68.868 0.045 0.000 0.981 524 T HN 0.228 nan 8.240 nan 0.000 0.439 525 M N 3.758 123.358 119.600 -0.001 0.000 2.311 525 M HA 0.612 5.093 4.480 0.001 0.000 0.325 525 M C -1.317 174.970 176.300 -0.021 0.000 1.061 525 M CA -0.607 54.684 55.300 -0.013 0.000 0.957 525 M CB 1.386 33.977 32.600 -0.016 0.000 1.646 525 M HN 0.489 nan 8.290 nan 0.000 0.434 526 R N 3.200 123.680 120.500 -0.034 0.000 2.575 526 R HA 0.569 4.910 4.340 0.001 0.000 0.293 526 R C -1.456 174.811 176.300 -0.056 0.000 0.983 526 R CA -0.795 55.280 56.100 -0.041 0.000 0.887 526 R CB 2.554 32.828 30.300 -0.043 0.000 1.184 526 R HN 0.552 nan 8.270 nan 0.000 0.445 527 V N 4.499 124.380 119.914 -0.054 0.000 2.304 527 V HA 0.271 4.391 4.120 0.001 0.000 0.262 527 V C -0.140 175.911 176.094 -0.072 0.000 1.061 527 V CA -0.473 61.787 62.300 -0.066 0.000 0.872 527 V CB 1.061 32.851 31.823 -0.054 0.000 1.077 527 V HN 0.440 nan 8.190 nan 0.000 0.480 528 V N 7.515 127.372 119.914 -0.095 0.000 2.769 528 V HA 0.573 4.693 4.120 0.001 0.000 0.312 528 V C -2.216 173.800 176.094 -0.130 0.000 1.061 528 V CA -1.911 60.330 62.300 -0.099 0.000 0.931 528 V CB 2.941 34.706 31.823 -0.097 0.000 1.010 528 V HN 0.630 nan 8.190 nan 0.000 0.433 529 P HA 0.286 nan 4.420 nan 0.000 0.282 529 P C -0.589 176.623 177.300 -0.146 0.000 1.249 529 P CA -0.199 62.828 63.100 -0.122 0.000 0.806 529 P CB 1.399 33.053 31.700 -0.078 0.000 0.984 530 V N 4.521 124.322 119.914 -0.188 0.000 2.740 530 V HA 0.084 4.204 4.120 0.001 0.000 0.303 530 V C -1.695 174.358 176.094 -0.070 0.000 1.054 530 V CA -0.789 61.405 62.300 -0.177 0.000 1.106 530 V CB -0.260 31.441 31.823 -0.202 0.000 0.957 530 V HN 0.621 nan 8.190 nan 0.000 0.486 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 531 P CB 0.000 31.692 31.700 -0.013 0.000 0.726