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 1ysl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTIGIDKISF FVPPYYIDMT ALAEARNVDP GKFHIGIGQD QMAVNPISQD DATA SEQUENCE IVTFAANAAE AILTKEDKEA IDMVIVGTES SIDESKAAAV VLHRLMGIQP DATA SEQUENCE FARSFEIKEA CYGATAGLQL AKNHVALHPD KKVLVVAADI AKYGLNSGGE DATA SEQUENCE PTQGAGAVAM LVASEPRILA LKEDNVMLTQ DIYDFWRPTG HPYPMVDGPL DATA SEQUENCE SNETYIQSFA QVWDEHKKRT GLDFADYDAL AFHIPYTKMG KKALLAKISD DATA SEQUENCE QTEAEQERIL ARYEESIIYS RRVGNLYTGS LYLGLISLLE NATTLTAGNQ DATA SEQUENCE IGLFSYGSGA VAEFFTGELV AGYQNHLQKE THLALLDNRT ELSIAEYEAM DATA SEQUENCE FAETLDTDID QTLEDELKYS ISAINNTVRS YRN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 T N 0.329 114.891 114.554 0.012 0.000 2.882 2 T HA 0.832 5.180 4.350 -0.003 0.000 0.287 2 T C -0.054 174.658 174.700 0.020 0.000 1.014 2 T CA -0.203 61.909 62.100 0.019 0.000 1.049 2 T CB 1.998 70.880 68.868 0.023 0.000 1.001 2 T HN 0.370 nan 8.240 nan 0.000 0.525 3 I N 0.440 121.027 120.570 0.028 0.000 2.752 3 I HA 0.689 4.857 4.170 -0.003 0.000 0.295 3 I C 0.501 176.643 176.117 0.042 0.000 1.219 3 I CA -0.703 60.615 61.300 0.031 0.000 1.030 3 I CB 2.249 40.266 38.000 0.027 0.000 1.259 3 I HN 1.112 nan 8.210 nan 0.000 0.423 4 G N 4.670 113.496 108.800 0.043 0.000 2.399 4 G HA2 0.301 4.259 3.960 -0.003 0.000 0.256 4 G HA3 0.301 4.259 3.960 -0.003 0.000 0.256 4 G C -1.492 173.441 174.900 0.054 0.000 1.236 4 G CA -0.881 44.254 45.100 0.058 0.000 0.914 4 G HN 0.426 nan 8.290 nan 0.000 0.482 5 I N 1.576 122.189 120.570 0.071 0.000 2.379 5 I HA 0.226 4.394 4.170 -0.003 0.000 0.290 5 I C 0.873 177.025 176.117 0.058 0.000 1.063 5 I CA 0.016 61.359 61.300 0.071 0.000 1.351 5 I CB 1.511 39.576 38.000 0.107 0.000 1.410 5 I HN 0.664 nan 8.210 nan 0.000 0.505 6 D N 5.587 126.009 120.400 0.038 0.000 2.201 6 D HA 0.070 4.708 4.640 -0.003 0.000 0.209 6 D C 0.167 176.483 176.300 0.027 0.000 0.961 6 D CA 1.310 55.317 54.000 0.012 0.000 0.861 6 D CB 0.563 41.359 40.800 -0.007 0.000 0.997 6 D HN 0.398 nan 8.370 nan 0.000 0.486 7 K N -0.171 120.259 120.400 0.050 0.000 2.502 7 K HA 0.539 4.857 4.320 -0.003 0.000 0.257 7 K C -1.398 175.259 176.600 0.094 0.000 0.938 7 K CA -0.814 55.520 56.287 0.078 0.000 0.819 7 K CB 3.062 35.596 32.500 0.057 0.000 1.333 7 K HN -0.004 nan 8.250 nan 0.000 0.434 8 I N 0.819 121.469 120.570 0.133 0.000 2.775 8 I HA 0.427 4.595 4.170 -0.003 0.000 0.295 8 I C -1.673 174.577 176.117 0.222 0.000 1.287 8 I CA -0.120 61.277 61.300 0.161 0.000 1.029 8 I CB 2.087 40.202 38.000 0.191 0.000 1.282 8 I HN 0.875 nan 8.210 nan 0.000 0.426 9 S N 5.259 121.098 115.700 0.232 0.000 2.588 9 S HA 0.731 5.199 4.470 -0.003 0.000 0.269 9 S C -1.149 173.614 174.600 0.272 0.000 1.157 9 S CA -0.764 57.639 58.200 0.338 0.000 0.824 9 S CB 1.803 65.147 63.200 0.240 0.000 1.126 9 S HN 0.775 nan 8.310 nan 0.000 0.464 10 F N -0.327 119.684 119.950 0.103 0.000 2.611 10 F HA 0.949 5.475 4.527 -0.002 0.000 0.324 10 F C -1.425 174.428 175.800 0.088 0.000 1.061 10 F CA -1.662 56.327 58.000 -0.018 0.000 0.954 10 F CB 1.236 40.107 39.000 -0.216 0.000 1.301 10 F HN 0.720 nan 8.300 nan 0.000 0.482 11 F N 2.788 122.840 119.950 0.170 0.000 2.581 11 F HA 0.727 5.251 4.527 -0.004 0.000 0.311 11 F C -1.559 174.261 175.800 0.034 0.000 1.113 11 F CA -0.906 57.127 58.000 0.054 0.000 0.935 11 F CB 1.944 40.976 39.000 0.054 0.000 1.232 11 F HN 0.708 nan 8.300 nan 0.000 0.445 12 V N 2.920 122.368 119.914 -0.777 0.000 3.040 12 V HA 0.782 4.900 4.120 -0.003 0.000 0.312 12 V C -2.783 172.777 176.094 -0.889 0.000 1.115 12 V CA -2.483 59.422 62.300 -0.659 0.000 0.998 12 V CB 1.672 33.305 31.823 -0.316 0.000 1.042 12 V HN 0.642 nan 8.190 nan 0.000 0.433 13 P HA 0.241 nan 4.420 nan 0.000 0.271 13 P C -2.314 174.869 177.300 -0.196 0.000 1.233 13 P CA -1.220 61.808 63.100 -0.120 0.000 0.789 13 P CB 0.025 31.829 31.700 0.173 0.000 0.951 14 P HA 0.074 nan 4.420 nan 0.000 0.256 14 P C -0.768 176.244 177.300 -0.481 0.000 1.335 14 P CA 0.605 63.469 63.100 -0.393 0.000 0.808 14 P CB -0.201 31.227 31.700 -0.453 0.000 1.305 15 Y N 0.351 120.719 120.300 0.113 0.000 2.570 15 Y HA 0.555 5.103 4.550 -0.004 0.000 0.345 15 Y C 0.269 176.289 175.900 0.201 0.000 1.014 15 Y CA -1.129 57.050 58.100 0.133 0.000 1.063 15 Y CB 1.544 40.068 38.460 0.106 0.000 1.272 15 Y HN -0.069 nan 8.280 nan 0.000 0.477 16 Y N 0.110 120.527 120.300 0.194 0.000 2.713 16 Y HA 0.817 5.365 4.550 -0.004 0.000 0.335 16 Y C -1.844 174.085 175.900 0.047 0.000 1.222 16 Y CA -2.160 55.989 58.100 0.082 0.000 1.061 16 Y CB 1.167 39.643 38.460 0.027 0.000 1.314 16 Y HN 0.555 nan 8.280 nan 0.000 0.453 17 I N -0.085 120.492 120.570 0.012 0.000 2.730 17 I HA 0.559 4.727 4.170 -0.003 0.000 0.298 17 I C -1.224 174.936 176.117 0.071 0.000 1.089 17 I CA -0.991 60.226 61.300 -0.137 0.000 1.041 17 I CB 2.141 39.976 38.000 -0.276 0.000 1.235 17 I HN 0.670 nan 8.210 nan 0.000 0.423 18 D N 5.400 125.835 120.400 0.057 0.000 2.348 18 D HA 0.170 4.807 4.640 -0.003 0.000 0.253 18 D C 0.912 177.252 176.300 0.067 0.000 1.161 18 D CA -0.284 53.805 54.000 0.148 0.000 0.876 18 D CB 1.201 42.087 40.800 0.144 0.000 1.160 18 D HN 0.527 nan 8.370 nan 0.000 0.459 19 M N 2.653 122.282 119.600 0.048 0.000 2.358 19 M HA -0.110 4.368 4.480 -0.003 0.000 0.264 19 M C 1.744 178.092 176.300 0.081 0.000 1.064 19 M CA 0.955 56.238 55.300 -0.029 0.000 1.093 19 M CB -1.044 31.410 32.600 -0.243 0.000 1.401 19 M HN 0.396 nan 8.290 nan 0.000 0.440 20 T N 1.065 115.719 114.554 0.168 0.000 2.777 20 T HA -0.033 4.315 4.350 -0.003 0.000 0.266 20 T C 1.929 176.685 174.700 0.093 0.000 1.040 20 T CA 1.562 63.782 62.100 0.200 0.000 1.141 20 T CB -0.195 68.828 68.868 0.258 0.000 0.868 20 T HN 0.490 nan 8.240 nan 0.000 0.444 21 A N 1.232 124.099 122.820 0.077 0.000 1.902 21 A HA -0.019 4.299 4.320 -0.003 0.000 0.217 21 A C 2.229 179.836 177.584 0.037 0.000 1.181 21 A CA 1.268 53.328 52.037 0.039 0.000 0.623 21 A CB -0.803 18.207 19.000 0.018 0.000 0.818 21 A HN 0.407 nan 8.150 nan 0.000 0.443 22 L N -0.286 120.968 121.223 0.052 0.000 2.046 22 L HA -0.053 4.285 4.340 -0.003 0.000 0.208 22 L C 2.690 179.671 176.870 0.185 0.000 1.077 22 L CA 2.117 57.010 54.840 0.088 0.000 0.747 22 L CB -0.755 41.328 42.059 0.041 0.000 0.896 22 L HN 0.347 nan 8.230 nan 0.000 0.432 23 A N -0.711 122.208 122.820 0.166 0.000 1.883 23 A HA -0.249 4.069 4.320 -0.003 0.000 0.217 23 A C 2.169 179.680 177.584 -0.120 0.000 1.186 23 A CA 1.938 53.861 52.037 -0.190 0.000 0.624 23 A CB -0.694 18.032 19.000 -0.457 0.000 0.822 23 A HN 0.604 nan 8.150 nan 0.000 0.444 24 E N -0.373 119.795 120.200 -0.053 0.000 2.077 24 E HA -0.117 4.231 4.350 -0.003 0.000 0.193 24 E C 2.253 178.841 176.600 -0.020 0.000 0.989 24 E CA 0.983 57.360 56.400 -0.039 0.000 0.800 24 E CB -0.286 29.405 29.700 -0.015 0.000 0.746 24 E HN 0.626 nan 8.360 nan 0.000 0.452 25 A N 1.136 123.959 122.820 0.005 0.000 2.015 25 A HA -0.098 4.220 4.320 -0.003 0.000 0.219 25 A C 1.866 179.457 177.584 0.012 0.000 1.163 25 A CA 0.907 52.953 52.037 0.015 0.000 0.646 25 A CB -0.043 18.979 19.000 0.037 0.000 0.806 25 A HN -0.005 nan 8.150 nan 0.000 0.448 26 R N -0.508 120.001 120.500 0.015 0.000 2.317 26 R HA 0.088 4.426 4.340 -0.003 0.000 0.208 26 R C -0.453 175.828 176.300 -0.031 0.000 0.914 26 R CA 0.320 56.428 56.100 0.012 0.000 1.060 26 R CB -0.954 29.391 30.300 0.075 0.000 1.015 26 R HN 0.698 nan 8.270 nan 0.000 0.498 27 N N -0.177 118.492 118.700 -0.051 0.000 2.714 27 N HA -0.159 4.579 4.740 -0.003 0.000 0.253 27 N C -1.267 174.180 175.510 -0.106 0.000 1.024 27 N CA 0.495 53.505 53.050 -0.067 0.000 0.726 27 N CB -0.831 37.629 38.487 -0.045 0.000 0.908 27 N HN -0.062 nan 8.380 nan 0.000 0.542 28 V N -0.420 119.387 119.914 -0.179 0.000 2.823 28 V HA 0.336 4.454 4.120 -0.003 0.000 0.312 28 V C 0.242 176.146 176.094 -0.316 0.000 1.072 28 V CA -0.871 61.264 62.300 -0.274 0.000 0.937 28 V CB 2.028 33.578 31.823 -0.454 0.000 1.013 28 V HN 0.180 nan 8.190 nan 0.000 0.430 29 D N 4.156 124.398 120.400 -0.263 0.000 2.458 29 D HA 0.135 4.773 4.640 -0.003 0.000 0.243 29 D C -1.653 174.470 176.300 -0.294 0.000 1.146 29 D CA -1.364 52.511 54.000 -0.208 0.000 0.877 29 D CB 1.801 42.517 40.800 -0.140 0.000 1.176 29 D HN 0.179 nan 8.370 nan 0.000 0.461 30 P HA -0.030 nan 4.420 nan 0.000 0.219 30 P C 1.235 178.528 177.300 -0.012 0.000 1.146 30 P CA 1.212 64.244 63.100 -0.114 0.000 0.808 30 P CB 0.125 31.863 31.700 0.063 0.000 0.779 31 G N 0.346 109.138 108.800 -0.012 0.000 2.448 31 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.219 31 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.219 31 G C 1.407 176.312 174.900 0.008 0.000 1.127 31 G CA 0.522 45.642 45.100 0.033 0.000 0.766 31 G HN 0.288 nan 8.290 nan 0.000 0.552 32 K N -0.212 120.132 120.400 -0.094 0.000 2.097 32 K HA -0.017 4.301 4.320 -0.003 0.000 0.206 32 K C 2.154 178.827 176.600 0.122 0.000 1.049 32 K CA 0.948 57.201 56.287 -0.058 0.000 0.933 32 K CB -0.305 32.088 32.500 -0.179 0.000 0.717 32 K HN 0.491 nan 8.250 nan 0.000 0.442 33 F N 0.240 120.124 119.950 -0.110 0.000 2.123 33 F HA -0.073 4.452 4.527 -0.003 0.000 0.289 33 F C 2.683 178.382 175.800 -0.168 0.000 1.099 33 F CA 0.265 58.152 58.000 -0.187 0.000 1.234 33 F CB -0.262 38.564 39.000 -0.290 0.000 1.034 33 F HN 0.093 nan 8.300 nan 0.000 0.479 34 H N 0.253 119.425 119.070 0.170 0.000 2.353 34 H HA -0.120 4.433 4.556 -0.004 0.000 0.300 34 H C 2.075 177.433 175.328 0.050 0.000 1.090 34 H CA 1.514 57.610 56.048 0.081 0.000 1.327 34 H CB 0.105 29.896 29.762 0.048 0.000 1.383 34 H HN 0.200 nan 8.280 nan 0.000 0.508 35 I N -1.117 119.549 120.570 0.159 0.000 2.899 35 I HA 0.063 4.231 4.170 -0.003 0.000 0.257 35 I C 2.704 178.859 176.117 0.063 0.000 1.115 35 I CA 0.911 62.264 61.300 0.088 0.000 1.451 35 I CB -1.466 36.568 38.000 0.057 0.000 1.251 35 I HN 0.131 nan 8.210 nan 0.000 0.456 36 G N 1.975 110.807 108.800 0.053 0.000 2.459 36 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.217 36 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.217 36 G C 1.714 176.633 174.900 0.031 0.000 1.183 36 G CA 0.898 46.017 45.100 0.031 0.000 0.776 36 G HN 0.335 nan 8.290 nan 0.000 0.552 37 I N -0.034 120.550 120.570 0.025 0.000 2.867 37 I HA 0.219 4.387 4.170 -0.003 0.000 0.265 37 I C 1.882 178.070 176.117 0.118 0.000 1.162 37 I CA 0.657 61.941 61.300 -0.026 0.000 1.471 37 I CB 0.101 37.995 38.000 -0.177 0.000 1.123 37 I HN 0.362 nan 8.210 nan 0.000 0.440 38 G N 1.939 110.788 108.800 0.081 0.000 2.203 38 G HA2 -0.158 3.799 3.960 -0.003 0.000 0.231 38 G HA3 -0.158 3.799 3.960 -0.003 0.000 0.231 38 G C -0.191 174.737 174.900 0.047 0.000 1.058 38 G CA -0.369 44.779 45.100 0.080 0.000 0.781 38 G HN 0.270 nan 8.290 nan 0.000 0.496 39 Q N -0.281 119.523 119.800 0.006 0.000 2.353 39 Q HA 0.512 4.849 4.340 -0.003 0.000 0.268 39 Q C 0.110 176.082 176.000 -0.047 0.000 1.045 39 Q CA -0.722 55.057 55.803 -0.041 0.000 0.811 39 Q CB 1.973 30.640 28.738 -0.118 0.000 1.305 39 Q HN 0.275 nan 8.270 nan 0.000 0.447 40 D N 0.431 120.841 120.400 0.017 0.000 2.514 40 D HA 0.061 4.699 4.640 -0.003 0.000 0.249 40 D C -0.240 176.102 176.300 0.070 0.000 1.036 40 D CA 0.657 54.727 54.000 0.117 0.000 0.911 40 D CB 1.121 42.022 40.800 0.168 0.000 1.145 40 D HN 0.410 nan 8.370 nan 0.000 0.495 41 Q N 0.268 120.075 119.800 0.012 0.000 2.305 41 Q HA 0.441 4.779 4.340 -0.003 0.000 0.271 41 Q C -0.949 175.054 176.000 0.005 0.000 1.046 41 Q CA -0.277 55.551 55.803 0.041 0.000 0.798 41 Q CB 3.377 32.073 28.738 -0.070 0.000 1.286 41 Q HN -0.001 nan 8.270 nan 0.000 0.435 42 M N 2.026 121.647 119.600 0.034 0.000 2.205 42 M HA 0.625 5.103 4.480 -0.003 0.000 0.344 42 M C -0.948 175.393 176.300 0.069 0.000 1.085 42 M CA -0.516 54.780 55.300 -0.006 0.000 1.001 42 M CB 1.094 33.639 32.600 -0.092 0.000 1.626 42 M HN 0.842 nan 8.290 nan 0.000 0.442 43 A N 4.988 127.833 122.820 0.041 0.000 2.450 43 A HA 0.567 4.885 4.320 -0.003 0.000 0.255 43 A C -0.776 176.886 177.584 0.131 0.000 1.096 43 A CA -0.376 51.699 52.037 0.065 0.000 0.778 43 A CB 0.148 19.122 19.000 -0.043 0.000 1.031 43 A HN 0.709 nan 8.150 nan 0.000 0.494 44 V N 2.950 122.991 119.914 0.212 0.000 2.789 44 V HA 0.516 4.634 4.120 -0.003 0.000 0.311 44 V C -0.465 175.830 176.094 0.335 0.000 1.073 44 V CA -0.706 61.770 62.300 0.293 0.000 0.921 44 V CB 2.055 34.090 31.823 0.354 0.000 1.009 44 V HN 1.142 nan 8.190 nan 0.000 0.426 45 N N 3.389 122.283 118.700 0.324 0.000 2.229 45 N HA 0.781 5.519 4.740 -0.003 0.000 0.298 45 N C -3.087 172.571 175.510 0.247 0.000 1.114 45 N CA -1.579 51.703 53.050 0.388 0.000 0.776 45 N CB 2.849 41.668 38.487 0.552 0.000 1.501 45 N HN 0.412 nan 8.380 nan 0.000 0.474 46 P HA 0.191 nan 4.420 nan 0.000 0.278 46 P C 0.898 178.248 177.300 0.083 0.000 1.258 46 P CA -0.667 62.495 63.100 0.104 0.000 0.811 46 P CB 1.172 32.937 31.700 0.109 0.000 1.063 47 I N -1.077 119.509 120.570 0.025 0.000 2.850 47 I HA -0.155 4.013 4.170 -0.003 0.000 0.266 47 I C 1.439 177.559 176.117 0.005 0.000 1.257 47 I CA 1.420 62.719 61.300 -0.001 0.000 1.465 47 I CB -1.014 36.971 38.000 -0.025 0.000 1.091 47 I HN 0.161 nan 8.210 nan 0.000 0.467 48 S N -0.509 115.211 115.700 0.033 0.000 2.603 48 S HA 0.137 4.605 4.470 -0.003 0.000 0.220 48 S C 0.627 175.252 174.600 0.042 0.000 0.967 48 S CA -0.261 57.957 58.200 0.031 0.000 0.920 48 S CB -0.327 62.904 63.200 0.052 0.000 0.773 48 S HN 0.669 nan 8.310 nan 0.000 0.529 49 Q N 1.739 121.556 119.800 0.028 0.000 2.310 49 Q HA 0.481 4.819 4.340 -0.003 0.000 0.270 49 Q C -1.393 174.446 176.000 -0.270 0.000 1.025 49 Q CA -0.716 55.039 55.803 -0.080 0.000 0.772 49 Q CB 1.737 30.508 28.738 0.055 0.000 1.253 49 Q HN 0.516 nan 8.270 nan 0.000 0.450 50 D N 0.786 120.973 120.400 -0.355 0.000 2.689 50 D HA 0.230 4.868 4.640 -0.003 0.000 0.255 50 D C 1.029 177.025 176.300 -0.507 0.000 1.113 50 D CA -0.817 52.994 54.000 -0.316 0.000 1.115 50 D CB 0.288 41.050 40.800 -0.064 0.000 1.334 50 D HN 0.517 nan 8.370 nan 0.000 0.621 51 I N -1.550 118.906 120.570 -0.190 0.000 2.454 51 I HA -0.165 4.003 4.170 -0.003 0.000 0.254 51 I C 1.531 177.574 176.117 -0.123 0.000 1.156 51 I CA 0.743 62.005 61.300 -0.063 0.000 1.433 51 I CB -0.443 37.583 38.000 0.043 0.000 1.082 51 I HN 0.114 nan 8.210 nan 0.000 0.432 52 V N 1.732 121.527 119.914 -0.198 0.000 2.307 52 V HA -0.230 3.888 4.120 -0.003 0.000 0.245 52 V C 2.711 178.583 176.094 -0.369 0.000 1.045 52 V CA 2.634 64.733 62.300 -0.334 0.000 1.024 52 V CB -1.100 30.378 31.823 -0.576 0.000 0.651 52 V HN 0.520 nan 8.190 nan 0.000 0.449 53 T N 0.726 115.087 114.554 -0.322 0.000 2.635 53 T HA -0.201 4.147 4.350 -0.003 0.000 0.267 53 T C 1.686 176.316 174.700 -0.116 0.000 1.040 53 T CA 2.084 64.061 62.100 -0.205 0.000 1.156 53 T CB -0.413 68.317 68.868 -0.230 0.000 0.863 53 T HN 0.348 nan 8.240 nan 0.000 0.430 54 F N 1.645 121.601 119.950 0.009 0.000 2.146 54 F HA 0.189 4.713 4.527 -0.004 0.000 0.298 54 F C 2.722 178.489 175.800 -0.054 0.000 1.096 54 F CA 0.001 58.048 58.000 0.079 0.000 1.275 54 F CB -1.550 37.581 39.000 0.217 0.000 1.008 54 F HN 0.155 nan 8.300 nan 0.000 0.480 55 A N 0.176 123.041 122.820 0.075 0.000 1.902 55 A HA -0.018 4.300 4.320 -0.003 0.000 0.217 55 A C 2.474 179.948 177.584 -0.184 0.000 1.181 55 A CA 1.868 53.880 52.037 -0.042 0.000 0.623 55 A CB -1.255 17.691 19.000 -0.089 0.000 0.818 55 A HN 0.290 nan 8.150 nan 0.000 0.443 56 A N 0.141 122.754 122.820 -0.346 0.000 1.902 56 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 56 A C 2.003 179.305 177.584 -0.469 0.000 1.181 56 A CA 1.635 53.302 52.037 -0.617 0.000 0.623 56 A CB -0.614 17.663 19.000 -1.205 0.000 0.818 56 A HN 0.572 nan 8.150 nan 0.000 0.443 57 N N 0.230 118.711 118.700 -0.365 0.000 2.188 57 N HA -0.102 4.636 4.740 -0.003 0.000 0.184 57 N C 1.980 177.358 175.510 -0.220 0.000 1.018 57 N CA 1.391 54.213 53.050 -0.381 0.000 0.858 57 N CB -0.374 37.388 38.487 -1.208 0.000 0.989 57 N HN 0.471 nan 8.380 nan 0.000 0.426 58 A N 1.246 123.997 122.820 -0.115 0.000 1.877 58 A HA 0.020 4.338 4.320 -0.003 0.000 0.216 58 A C 2.390 179.970 177.584 -0.007 0.000 1.186 58 A CA 1.877 53.938 52.037 0.040 0.000 0.620 58 A CB -0.788 18.281 19.000 0.116 0.000 0.822 58 A HN 0.315 nan 8.150 nan 0.000 0.443 59 A N -0.473 122.306 122.820 -0.067 0.000 1.933 59 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 59 A C 1.978 179.521 177.584 -0.069 0.000 1.175 59 A CA 1.801 53.792 52.037 -0.077 0.000 0.628 59 A CB -0.545 18.378 19.000 -0.128 0.000 0.814 59 A HN 0.666 nan 8.150 nan 0.000 0.444 60 E N -0.110 120.039 120.200 -0.084 0.000 2.204 60 E HA -0.105 4.243 4.350 -0.003 0.000 0.195 60 E C 1.881 178.473 176.600 -0.013 0.000 0.990 60 E CA 0.873 57.251 56.400 -0.036 0.000 0.821 60 E CB -0.220 29.496 29.700 0.028 0.000 0.750 60 E HN 0.570 nan 8.360 nan 0.000 0.477 61 A N 0.757 123.571 122.820 -0.010 0.000 2.119 61 A HA -0.052 4.266 4.320 -0.003 0.000 0.217 61 A C 1.965 179.546 177.584 -0.005 0.000 1.153 61 A CA 1.138 53.172 52.037 -0.005 0.000 0.692 61 A CB -0.461 18.541 19.000 0.004 0.000 0.799 61 A HN 0.534 nan 8.150 nan 0.000 0.458 62 I N -4.492 116.078 120.570 -0.001 0.000 4.240 62 I HA 0.400 4.568 4.170 -0.003 0.000 0.331 62 I C -0.469 175.647 176.117 -0.001 0.000 1.381 62 I CA -0.339 60.965 61.300 0.007 0.000 1.136 62 I CB 0.228 38.242 38.000 0.023 0.000 1.137 62 I HN -0.100 nan 8.210 nan 0.000 0.411 63 L N 3.350 124.564 121.223 -0.014 0.000 2.275 63 L HA 0.465 4.803 4.340 -0.003 0.000 0.288 63 L C 0.555 177.416 176.870 -0.016 0.000 1.046 63 L CA -0.410 54.417 54.840 -0.021 0.000 0.805 63 L CB 1.529 43.563 42.059 -0.042 0.000 1.193 63 L HN 0.277 nan 8.230 nan 0.000 0.426 64 T N -1.320 113.228 114.554 -0.010 0.000 2.897 64 T HA 0.321 4.669 4.350 -0.003 0.000 0.278 64 T C 0.938 175.631 174.700 -0.012 0.000 0.981 64 T CA -0.896 61.200 62.100 -0.007 0.000 0.973 64 T CB 1.652 70.521 68.868 0.002 0.000 1.092 64 T HN 0.489 nan 8.240 nan 0.000 0.543 65 K N 0.272 120.667 120.400 -0.009 0.000 2.103 65 K HA -0.140 4.177 4.320 -0.003 0.000 0.207 65 K C 2.112 178.707 176.600 -0.009 0.000 1.048 65 K CA 1.725 58.005 56.287 -0.012 0.000 0.930 65 K CB -0.175 32.320 32.500 -0.007 0.000 0.716 65 K HN 0.619 nan 8.250 nan 0.000 0.444 66 E N 1.165 121.363 120.200 -0.003 0.000 2.051 66 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 66 E C 1.659 178.259 176.600 0.001 0.000 0.991 66 E CA 1.316 57.717 56.400 0.002 0.000 0.799 66 E CB -0.257 29.446 29.700 0.005 0.000 0.748 66 E HN 0.230 nan 8.360 nan 0.000 0.449 67 D N 0.924 121.321 120.400 -0.004 0.000 2.104 67 D HA -0.155 4.483 4.640 -0.003 0.000 0.194 67 D C 1.579 177.871 176.300 -0.014 0.000 0.994 67 D CA 1.138 55.134 54.000 -0.007 0.000 0.830 67 D CB -0.199 40.594 40.800 -0.012 0.000 0.959 67 D HN 0.199 nan 8.370 nan 0.000 0.452 68 K N 0.437 120.821 120.400 -0.027 0.000 2.280 68 K HA -0.103 4.215 4.320 -0.003 0.000 0.202 68 K C 1.781 178.366 176.600 -0.025 0.000 1.047 68 K CA 0.713 56.973 56.287 -0.045 0.000 0.942 68 K CB 0.165 32.627 32.500 -0.063 0.000 0.739 68 K HN 0.097 nan 8.250 nan 0.000 0.457 69 E N 0.045 120.243 120.200 -0.004 0.000 2.250 69 E HA 0.009 4.357 4.350 -0.003 0.000 0.192 69 E C 1.728 178.348 176.600 0.032 0.000 0.986 69 E CA 0.603 57.013 56.400 0.016 0.000 0.849 69 E CB 0.220 29.931 29.700 0.018 0.000 0.797 69 E HN 0.277 nan 8.360 nan 0.000 0.482 70 A N 0.769 123.605 122.820 0.026 0.000 2.132 70 A HA 0.134 4.452 4.320 -0.003 0.000 0.213 70 A C 1.246 178.859 177.584 0.048 0.000 1.154 70 A CA -0.134 51.926 52.037 0.037 0.000 0.753 70 A CB -0.099 18.919 19.000 0.030 0.000 0.826 70 A HN 0.064 nan 8.150 nan 0.000 0.469 71 I N 1.777 122.368 120.570 0.035 0.000 2.452 71 I HA 0.065 4.233 4.170 -0.003 0.000 0.287 71 I C 0.195 176.346 176.117 0.057 0.000 1.079 71 I CA -0.136 61.185 61.300 0.035 0.000 1.387 71 I CB 0.944 38.944 38.000 0.000 0.000 1.404 71 I HN 0.354 nan 8.210 nan 0.000 0.522 72 D N 6.428 126.868 120.400 0.067 0.000 2.535 72 D HA 0.169 4.807 4.640 -0.003 0.000 0.229 72 D C -0.119 176.174 176.300 -0.012 0.000 1.238 72 D CA -0.161 53.880 54.000 0.069 0.000 0.824 72 D CB 0.645 41.509 40.800 0.107 0.000 1.045 72 D HN 0.437 nan 8.370 nan 0.000 0.500 73 M N 0.806 120.365 119.600 -0.070 0.000 2.284 73 M HA 0.375 4.853 4.480 -0.003 0.000 0.281 73 M C -2.421 173.778 176.300 -0.168 0.000 1.083 73 M CA -0.543 54.661 55.300 -0.159 0.000 0.965 73 M CB 2.462 34.866 32.600 -0.328 0.000 1.717 73 M HN -0.237 nan 8.290 nan 0.000 0.479 74 V N 6.248 126.035 119.914 -0.211 0.000 2.444 74 V HA 0.601 4.719 4.120 -0.003 0.000 0.294 74 V C -0.633 175.196 176.094 -0.441 0.000 1.022 74 V CA -0.447 61.715 62.300 -0.229 0.000 0.850 74 V CB 1.803 33.563 31.823 -0.106 0.000 0.992 74 V HN 0.772 nan 8.190 nan 0.000 0.426 75 I N 4.904 125.211 120.570 -0.438 0.000 2.465 75 I HA 0.540 4.708 4.170 -0.003 0.000 0.291 75 I C -0.795 175.126 176.117 -0.327 0.000 1.014 75 I CA -0.911 60.046 61.300 -0.571 0.000 1.093 75 I CB 2.314 39.976 38.000 -0.564 0.000 1.267 75 I HN 0.250 nan 8.210 nan 0.000 0.431 76 V N 4.717 124.470 119.914 -0.269 0.000 2.409 76 V HA 0.550 4.668 4.120 -0.003 0.000 0.291 76 V C 0.466 176.498 176.094 -0.103 0.000 1.020 76 V CA -0.491 61.717 62.300 -0.152 0.000 0.848 76 V CB 1.643 33.401 31.823 -0.108 0.000 0.990 76 V HN 0.897 nan 8.190 nan 0.000 0.430 77 G N 2.334 111.081 108.800 -0.089 0.000 2.319 77 G HA2 0.604 4.562 3.960 -0.003 0.000 0.308 77 G HA3 0.604 4.562 3.960 -0.003 0.000 0.308 77 G C -0.421 174.478 174.900 -0.002 0.000 1.117 77 G CA -0.209 44.857 45.100 -0.057 0.000 0.903 77 G HN 0.721 nan 8.290 nan 0.000 0.436 78 T N 0.150 114.720 114.554 0.026 0.000 2.786 78 T HA 0.465 4.812 4.350 -0.003 0.000 0.316 78 T C -0.315 174.429 174.700 0.073 0.000 1.503 78 T CA -0.395 61.747 62.100 0.071 0.000 1.019 78 T CB 1.619 70.531 68.868 0.074 0.000 1.415 78 T HN 0.673 nan 8.240 nan 0.000 0.496 79 E N 0.673 120.939 120.200 0.110 0.000 2.810 79 E HA 0.369 4.717 4.350 -0.003 0.000 0.214 79 E C -0.339 176.344 176.600 0.138 0.000 0.980 79 E CA -0.521 55.932 56.400 0.088 0.000 1.159 79 E CB 0.560 30.263 29.700 0.006 0.000 1.047 79 E HN 0.224 nan 8.360 nan 0.000 0.484 80 S N 1.148 116.940 115.700 0.153 0.000 2.592 80 S HA 0.137 4.605 4.470 -0.003 0.000 0.243 80 S C 0.136 174.788 174.600 0.088 0.000 1.160 80 S CA -0.380 57.907 58.200 0.145 0.000 1.145 80 S CB 0.529 63.844 63.200 0.192 0.000 0.909 80 S HN 0.410 nan 8.310 nan 0.000 0.487 81 S N 1.720 117.461 115.700 0.069 0.000 2.569 81 S HA 0.236 4.704 4.470 -0.003 0.000 0.274 81 S C 1.049 175.670 174.600 0.035 0.000 1.353 81 S CA -0.535 57.694 58.200 0.047 0.000 1.023 81 S CB -0.012 63.214 63.200 0.043 0.000 0.876 81 S HN 0.611 nan 8.310 nan 0.000 0.540 82 I N -2.805 117.782 120.570 0.029 0.000 4.154 82 I HA 0.489 4.657 4.170 -0.003 0.000 0.334 82 I C 0.063 176.192 176.117 0.020 0.000 1.371 82 I CA -0.275 61.038 61.300 0.022 0.000 1.110 82 I CB 0.216 38.233 38.000 0.030 0.000 1.085 82 I HN 0.481 nan 8.210 nan 0.000 0.398 83 D N 1.501 121.914 120.400 0.023 0.000 2.859 83 D HA 0.163 4.801 4.640 -0.003 0.000 0.223 83 D C 0.124 176.438 176.300 0.023 0.000 1.218 83 D CA -0.185 53.827 54.000 0.020 0.000 0.850 83 D CB 2.238 43.051 40.800 0.021 0.000 1.656 83 D HN -0.020 nan 8.370 nan 0.000 0.484 84 E N 0.752 120.964 120.200 0.020 0.000 2.435 84 E HA -0.030 4.318 4.350 -0.003 0.000 0.195 84 E C 0.977 177.589 176.600 0.021 0.000 1.029 84 E CA 0.399 56.813 56.400 0.023 0.000 0.865 84 E CB 0.698 30.410 29.700 0.021 0.000 0.833 84 E HN 0.330 nan 8.360 nan 0.000 0.510 85 S N -0.115 115.596 115.700 0.019 0.000 2.979 85 S HA 0.059 4.527 4.470 -0.003 0.000 0.243 85 S C 0.788 175.399 174.600 0.019 0.000 1.036 85 S CA -0.215 57.995 58.200 0.017 0.000 0.846 85 S CB 0.281 63.488 63.200 0.012 0.000 0.806 85 S HN -0.017 nan 8.310 nan 0.000 0.568 86 K N 2.297 122.707 120.400 0.017 0.000 2.378 86 K HA 0.492 4.810 4.320 -0.003 0.000 0.288 86 K C -0.300 176.312 176.600 0.020 0.000 1.057 86 K CA -0.072 56.225 56.287 0.017 0.000 0.971 86 K CB 0.613 33.121 32.500 0.015 0.000 0.975 86 K HN 0.397 nan 8.250 nan 0.000 0.475 87 A N 3.855 126.688 122.820 0.022 0.000 2.477 87 A HA 0.259 4.577 4.320 -0.003 0.000 0.246 87 A C 1.153 178.735 177.584 -0.002 0.000 1.078 87 A CA 0.467 52.517 52.037 0.022 0.000 0.770 87 A CB 0.534 19.560 19.000 0.043 0.000 1.011 87 A HN 0.980 nan 8.150 nan 0.000 0.494 88 A N 2.432 125.245 122.820 -0.012 0.000 2.070 88 A HA 0.170 4.488 4.320 -0.003 0.000 0.220 88 A C 2.205 179.749 177.584 -0.067 0.000 1.159 88 A CA 1.928 53.944 52.037 -0.035 0.000 0.656 88 A CB -0.682 18.296 19.000 -0.036 0.000 0.800 88 A HN 1.665 nan 8.150 nan 0.000 0.453 89 A N -0.502 122.274 122.820 -0.073 0.000 2.019 89 A HA 0.051 4.369 4.320 -0.003 0.000 0.219 89 A C 2.124 179.670 177.584 -0.063 0.000 1.164 89 A CA 1.566 53.543 52.037 -0.101 0.000 0.644 89 A CB -0.646 18.257 19.000 -0.161 0.000 0.805 89 A HN 0.342 nan 8.150 nan 0.000 0.449 90 V N -0.473 119.414 119.914 -0.045 0.000 2.307 90 V HA -0.218 3.899 4.120 -0.003 0.000 0.245 90 V C 2.551 178.645 176.094 -0.001 0.000 1.045 90 V CA 2.041 64.322 62.300 -0.030 0.000 1.024 90 V CB -0.717 31.088 31.823 -0.030 0.000 0.651 90 V HN 0.387 nan 8.190 nan 0.000 0.449 91 V N -0.238 119.658 119.914 -0.029 0.000 2.427 91 V HA -0.208 3.910 4.120 -0.003 0.000 0.248 91 V C 2.356 178.381 176.094 -0.116 0.000 1.051 91 V CA 1.842 64.111 62.300 -0.051 0.000 1.048 91 V CB -0.599 31.180 31.823 -0.072 0.000 0.666 91 V HN 0.514 nan 8.190 nan 0.000 0.456 92 L N 0.011 121.149 121.223 -0.143 0.000 2.046 92 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 92 L C 2.539 179.325 176.870 -0.140 0.000 1.077 92 L CA 2.220 56.943 54.840 -0.194 0.000 0.747 92 L CB -1.014 40.937 42.059 -0.180 0.000 0.896 92 L HN 0.488 nan 8.230 nan 0.000 0.432 93 H N 0.112 119.092 119.070 -0.150 0.000 2.352 93 H HA -0.232 4.322 4.556 -0.003 0.000 0.299 93 H C 2.392 177.655 175.328 -0.108 0.000 1.097 93 H CA 2.186 58.160 56.048 -0.123 0.000 1.311 93 H CB 0.089 29.788 29.762 -0.105 0.000 1.377 93 H HN 0.418 nan 8.280 nan 0.000 0.504 94 R N 0.348 120.843 120.500 -0.009 0.000 2.062 94 R HA -0.065 4.273 4.340 -0.003 0.000 0.231 94 R C 2.842 179.079 176.300 -0.105 0.000 1.136 94 R CA 1.291 57.366 56.100 -0.041 0.000 0.948 94 R CB -0.243 30.071 30.300 0.023 0.000 0.845 94 R HN 0.308 nan 8.270 nan 0.000 0.430 95 L N 0.409 121.558 121.223 -0.123 0.000 2.127 95 L HA -0.170 4.168 4.340 -0.003 0.000 0.211 95 L C 2.265 179.042 176.870 -0.155 0.000 1.089 95 L CA 0.935 55.696 54.840 -0.132 0.000 0.757 95 L CB -0.245 41.634 42.059 -0.300 0.000 0.899 95 L HN 0.321 nan 8.230 nan 0.000 0.434 96 M N -0.671 118.799 119.600 -0.215 0.000 2.561 96 M HA 0.158 4.636 4.480 -0.003 0.000 0.238 96 M C 1.463 177.661 176.300 -0.171 0.000 1.131 96 M CA 0.721 55.906 55.300 -0.191 0.000 1.046 96 M CB -0.873 31.600 32.600 -0.211 0.000 1.532 96 M HN 0.371 nan 8.290 nan 0.000 0.497 97 G N 2.108 110.790 108.800 -0.196 0.000 2.249 97 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.273 97 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.273 97 G C 0.185 174.946 174.900 -0.232 0.000 1.036 97 G CA -0.061 44.931 45.100 -0.180 0.000 0.824 97 G HN 0.480 nan 8.290 nan 0.000 0.504 98 I N 0.541 120.871 120.570 -0.400 0.000 2.696 98 I HA 0.211 4.379 4.170 -0.003 0.000 0.284 98 I C 1.292 177.232 176.117 -0.296 0.000 1.129 98 I CA -0.588 60.493 61.300 -0.364 0.000 1.410 98 I CB 0.691 38.432 38.000 -0.432 0.000 1.399 98 I HN 0.514 nan 8.210 nan 0.000 0.579 99 Q N 8.377 128.126 119.800 -0.086 0.000 2.333 99 Q HA 0.019 4.357 4.340 -0.003 0.000 0.299 99 Q C -1.999 174.056 176.000 0.090 0.000 1.067 99 Q CA -0.696 55.105 55.803 -0.002 0.000 0.943 99 Q CB -0.326 28.442 28.738 0.050 0.000 1.233 99 Q HN 0.360 nan 8.270 nan 0.000 0.401 100 P HA -0.202 nan 4.420 nan 0.000 0.216 100 P C -0.386 176.751 177.300 -0.272 0.000 1.150 100 P CA 1.293 64.295 63.100 -0.164 0.000 0.837 100 P CB 0.031 31.458 31.700 -0.454 0.000 0.786 101 F N 0.912 120.896 119.950 0.057 0.000 2.661 101 F HA 0.422 4.947 4.527 -0.003 0.000 0.356 101 F C 1.124 176.934 175.800 0.015 0.000 1.244 101 F CA -0.546 57.465 58.000 0.018 0.000 1.290 101 F CB -0.314 38.695 39.000 0.014 0.000 1.677 101 F HN 0.001 nan 8.300 nan 0.000 0.649 102 A N 2.512 125.387 122.820 0.092 0.000 2.556 102 A HA 0.836 5.154 4.320 -0.003 0.000 0.294 102 A C -0.750 176.811 177.584 -0.039 0.000 1.091 102 A CA -1.167 50.896 52.037 0.043 0.000 0.704 102 A CB 1.454 20.502 19.000 0.081 0.000 1.300 102 A HN 0.593 nan 8.150 nan 0.000 0.406 103 R N 0.401 120.893 120.500 -0.012 0.000 2.407 103 R HA 0.795 5.133 4.340 -0.003 0.000 0.303 103 R C -1.045 175.255 176.300 0.001 0.000 0.981 103 R CA -0.215 55.898 56.100 0.022 0.000 0.905 103 R CB 1.426 31.786 30.300 0.099 0.000 1.099 103 R HN 0.391 nan 8.270 nan 0.000 0.459 104 S N 2.819 118.526 115.700 0.010 0.000 2.538 104 S HA 0.735 5.203 4.470 -0.003 0.000 0.288 104 S C -1.180 173.462 174.600 0.069 0.000 1.108 104 S CA -0.749 57.400 58.200 -0.086 0.000 0.971 104 S CB 0.972 64.093 63.200 -0.132 0.000 1.041 104 S HN 0.615 nan 8.310 nan 0.000 0.483 105 F N -0.573 119.334 119.950 -0.071 0.000 2.773 105 F HA 0.678 5.204 4.527 -0.003 0.000 0.314 105 F C -1.029 174.740 175.800 -0.053 0.000 1.160 105 F CA -1.101 56.864 58.000 -0.058 0.000 0.920 105 F CB 1.021 39.987 39.000 -0.056 0.000 1.323 105 F HN 0.483 nan 8.300 nan 0.000 0.457 106 E N 1.577 121.888 120.200 0.185 0.000 2.179 106 E HA 0.645 4.993 4.350 -0.003 0.000 0.275 106 E C -1.485 175.224 176.600 0.181 0.000 0.945 106 E CA -0.791 55.661 56.400 0.087 0.000 0.792 106 E CB 1.671 31.405 29.700 0.057 0.000 1.125 106 E HN 0.674 nan 8.360 nan 0.000 0.397 107 I N 4.113 124.745 120.570 0.103 0.000 2.404 107 I HA 0.308 4.476 4.170 -0.003 0.000 0.293 107 I C -0.242 175.907 176.117 0.053 0.000 0.992 107 I CA -0.691 60.672 61.300 0.106 0.000 1.149 107 I CB 1.625 39.675 38.000 0.083 0.000 1.315 107 I HN 0.324 nan 8.210 nan 0.000 0.446 108 K N 5.851 126.285 120.400 0.057 0.000 2.413 108 K HA 0.413 4.731 4.320 -0.003 0.000 0.257 108 K C -0.936 175.694 176.600 0.050 0.000 0.946 108 K CA -0.269 56.046 56.287 0.046 0.000 0.823 108 K CB 1.394 33.923 32.500 0.048 0.000 1.109 108 K HN 0.444 nan 8.250 nan 0.000 0.427 109 E N 4.009 124.237 120.200 0.046 0.000 2.952 109 E HA 0.210 4.558 4.350 -0.003 0.000 0.347 109 E C -0.342 176.267 176.600 0.015 0.000 1.103 109 E CA 0.556 56.989 56.400 0.054 0.000 0.910 109 E CB 0.023 29.816 29.700 0.154 0.000 1.428 109 E HN 0.873 nan 8.360 nan 0.000 0.389 110 A N 0.497 123.301 122.820 -0.025 0.000 5.476 110 A HA -0.390 3.927 4.320 -0.003 0.000 0.327 110 A C 1.623 179.125 177.584 -0.137 0.000 1.778 110 A CA 1.585 53.550 52.037 -0.121 0.000 0.721 110 A CB -1.724 17.177 19.000 -0.165 0.000 1.388 110 A HN 0.910 nan 8.150 nan 0.000 0.397 111 C N -2.147 117.029 119.300 -0.207 0.000 2.539 111 C HA 0.287 4.745 4.460 -0.003 0.000 0.271 111 C C 1.896 176.824 174.990 -0.103 0.000 1.412 111 C CA 1.293 60.214 59.018 -0.162 0.000 1.729 111 C CB -1.971 25.560 27.740 -0.348 0.000 1.739 111 C HN 0.661 nan 8.230 nan 0.000 0.570 112 Y N 1.989 122.176 120.300 -0.188 0.000 2.478 112 Y HA 0.288 4.836 4.550 -0.003 0.000 0.261 112 Y C 2.120 177.992 175.900 -0.048 0.000 1.127 112 Y CA 0.409 58.432 58.100 -0.128 0.000 1.288 112 Y CB -0.530 37.819 38.460 -0.185 0.000 1.084 112 Y HN 0.207 nan 8.280 nan 0.000 0.530 113 G N 0.781 109.516 108.800 -0.109 0.000 2.513 113 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.219 113 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.219 113 G C 1.816 176.581 174.900 -0.225 0.000 1.160 113 G CA 1.199 46.217 45.100 -0.137 0.000 0.767 113 G HN 0.531 nan 8.290 nan 0.000 0.571 114 A N -0.185 122.518 122.820 -0.194 0.000 1.930 114 A HA 0.039 4.357 4.320 -0.003 0.000 0.217 114 A C 2.525 179.897 177.584 -0.354 0.000 1.175 114 A CA 2.350 54.230 52.037 -0.261 0.000 0.627 114 A CB -0.777 18.063 19.000 -0.268 0.000 0.815 114 A HN 0.310 nan 8.150 nan 0.000 0.443 115 T N 0.300 114.657 114.554 -0.328 0.000 2.746 115 T HA -0.013 4.335 4.350 -0.003 0.000 0.267 115 T C 2.231 176.631 174.700 -0.500 0.000 1.039 115 T CA 1.470 63.385 62.100 -0.308 0.000 1.142 115 T CB -0.411 68.270 68.868 -0.312 0.000 0.866 115 T HN 0.590 nan 8.240 nan 0.000 0.444 116 A N 1.439 123.832 122.820 -0.711 0.000 1.908 116 A HA 0.076 4.393 4.320 -0.003 0.000 0.218 116 A C 2.632 180.101 177.584 -0.191 0.000 1.181 116 A CA 1.920 53.736 52.037 -0.368 0.000 0.627 116 A CB -1.387 17.482 19.000 -0.217 0.000 0.818 116 A HN 0.512 nan 8.150 nan 0.000 0.445 117 G N -0.289 108.393 108.800 -0.198 0.000 2.418 117 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.217 117 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.217 117 G C 1.487 176.295 174.900 -0.152 0.000 1.158 117 G CA 1.220 46.234 45.100 -0.143 0.000 0.771 117 G HN 0.508 nan 8.290 nan 0.000 0.545 118 L N 0.299 121.398 121.223 -0.208 0.000 2.046 118 L HA -0.046 4.292 4.340 -0.003 0.000 0.208 118 L C 2.780 179.566 176.870 -0.139 0.000 1.077 118 L CA 1.849 56.585 54.840 -0.172 0.000 0.747 118 L CB -0.492 41.458 42.059 -0.182 0.000 0.896 118 L HN 0.142 nan 8.230 nan 0.000 0.432 119 Q N -0.316 119.374 119.800 -0.184 0.000 2.079 119 Q HA -0.123 4.215 4.340 -0.003 0.000 0.200 119 Q C 2.364 178.330 176.000 -0.057 0.000 0.974 119 Q CA 1.844 57.556 55.803 -0.152 0.000 0.840 119 Q CB -0.530 28.103 28.738 -0.176 0.000 0.898 119 Q HN 0.549 nan 8.270 nan 0.000 0.430 120 L N 0.132 121.335 121.223 -0.033 0.000 2.093 120 L HA -0.091 4.247 4.340 -0.003 0.000 0.208 120 L C 2.449 179.354 176.870 0.057 0.000 1.085 120 L CA 0.917 55.774 54.840 0.027 0.000 0.755 120 L CB -0.679 41.414 42.059 0.057 0.000 0.904 120 L HN 0.106 nan 8.230 nan 0.000 0.435 121 A N 0.293 123.124 122.820 0.019 0.000 1.902 121 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 121 A C 2.420 180.059 177.584 0.090 0.000 1.181 121 A CA 1.854 53.917 52.037 0.043 0.000 0.623 121 A CB -0.425 18.561 19.000 -0.022 0.000 0.818 121 A HN 0.319 nan 8.150 nan 0.000 0.443 122 K N -0.274 120.149 120.400 0.038 0.000 2.032 122 K HA -0.217 4.101 4.320 -0.003 0.000 0.209 122 K C 1.632 178.266 176.600 0.057 0.000 1.048 122 K CA 1.745 58.055 56.287 0.037 0.000 0.927 122 K CB -0.231 32.271 32.500 0.002 0.000 0.712 122 K HN 0.448 nan 8.250 nan 0.000 0.441 123 N N 0.206 118.944 118.700 0.063 0.000 2.188 123 N HA -0.180 4.558 4.740 -0.003 0.000 0.184 123 N C 1.716 177.290 175.510 0.108 0.000 1.018 123 N CA 1.315 54.405 53.050 0.066 0.000 0.858 123 N CB -0.625 37.899 38.487 0.062 0.000 0.989 123 N HN 0.405 nan 8.380 nan 0.000 0.426 124 H N 0.826 119.938 119.070 0.070 0.000 2.290 124 H HA 0.015 4.569 4.556 -0.004 0.000 0.298 124 H C 1.786 177.210 175.328 0.160 0.000 1.087 124 H CA 1.620 57.751 56.048 0.137 0.000 1.291 124 H CB -0.172 29.650 29.762 0.100 0.000 1.369 124 H HN -0.080 nan 8.280 nan 0.000 0.492 125 V N 0.678 120.654 119.914 0.103 0.000 2.626 125 V HA -0.168 3.950 4.120 -0.003 0.000 0.252 125 V C 2.662 178.746 176.094 -0.017 0.000 1.067 125 V CA 1.292 63.611 62.300 0.030 0.000 1.081 125 V CB -1.097 30.769 31.823 0.072 0.000 0.686 125 V HN 0.681 nan 8.190 nan 0.000 0.468 126 A N 0.004 122.817 122.820 -0.012 0.000 1.933 126 A HA -0.107 4.211 4.320 -0.003 0.000 0.218 126 A C 2.145 179.668 177.584 -0.101 0.000 1.175 126 A CA 1.645 53.660 52.037 -0.036 0.000 0.628 126 A CB -0.375 18.615 19.000 -0.017 0.000 0.814 126 A HN 0.527 nan 8.150 nan 0.000 0.444 127 L N -1.958 119.165 121.223 -0.166 0.000 2.375 127 L HA 0.069 4.407 4.340 -0.003 0.000 0.215 127 L C 0.222 176.689 176.870 -0.672 0.000 1.108 127 L CA 0.424 55.036 54.840 -0.379 0.000 0.830 127 L CB -0.090 41.732 42.059 -0.394 0.000 0.959 127 L HN 0.465 nan 8.230 nan 0.000 0.457 128 H N -0.965 117.992 119.070 -0.189 0.000 2.429 128 H HA 0.155 4.709 4.556 -0.003 0.000 0.231 128 H C -1.831 173.418 175.328 -0.132 0.000 1.416 128 H CA -1.451 54.486 56.048 -0.186 0.000 1.443 128 H CB 0.411 29.984 29.762 -0.314 0.000 1.591 128 H HN -0.119 nan 8.280 nan 0.000 0.507 129 P HA -0.193 nan 4.420 nan 0.000 0.226 129 P C 0.455 177.764 177.300 0.014 0.000 1.146 129 P CA 1.199 64.296 63.100 -0.005 0.000 0.773 129 P CB 0.531 32.220 31.700 -0.018 0.000 0.772 130 D N -1.500 118.916 120.400 0.026 0.000 2.348 130 D HA 0.001 4.639 4.640 -0.003 0.000 0.211 130 D C 0.502 176.826 176.300 0.040 0.000 0.998 130 D CA 0.453 54.471 54.000 0.029 0.000 0.873 130 D CB 0.046 40.864 40.800 0.029 0.000 0.925 130 D HN 0.129 nan 8.370 nan 0.000 0.524 131 K N 0.981 121.412 120.400 0.052 0.000 2.139 131 K HA 0.507 4.825 4.320 -0.003 0.000 0.243 131 K C 0.224 176.881 176.600 0.094 0.000 0.983 131 K CA -0.528 55.806 56.287 0.078 0.000 0.890 131 K CB 1.921 34.483 32.500 0.103 0.000 1.090 131 K HN -0.053 nan 8.250 nan 0.000 0.445 132 K N 0.185 120.646 120.400 0.101 0.000 2.400 132 K HA 0.621 4.939 4.320 -0.003 0.000 0.246 132 K C -0.948 175.700 176.600 0.080 0.000 0.995 132 K CA -1.068 55.268 56.287 0.081 0.000 0.840 132 K CB 2.207 34.730 32.500 0.039 0.000 1.293 132 K HN 0.156 nan 8.250 nan 0.000 0.445 133 V N 2.133 122.073 119.914 0.043 0.000 2.638 133 V HA 0.303 4.421 4.120 -0.003 0.000 0.306 133 V C -1.195 174.869 176.094 -0.051 0.000 1.052 133 V CA -0.986 61.303 62.300 -0.018 0.000 0.885 133 V CB 1.730 33.536 31.823 -0.029 0.000 0.999 133 V HN 0.540 nan 8.190 nan 0.000 0.424 134 L N 6.375 127.547 121.223 -0.085 0.000 2.264 134 L HA 0.710 5.048 4.340 -0.003 0.000 0.289 134 L C -0.585 176.201 176.870 -0.140 0.000 1.044 134 L CA 0.221 55.004 54.840 -0.096 0.000 0.807 134 L CB 1.378 43.380 42.059 -0.096 0.000 1.192 134 L HN 0.457 nan 8.230 nan 0.000 0.425 135 V N 6.131 125.963 119.914 -0.136 0.000 2.444 135 V HA 0.563 4.681 4.120 -0.003 0.000 0.294 135 V C -0.533 175.465 176.094 -0.161 0.000 1.022 135 V CA -0.612 61.582 62.300 -0.177 0.000 0.850 135 V CB 1.826 33.532 31.823 -0.195 0.000 0.992 135 V HN 0.530 nan 8.190 nan 0.000 0.426 136 V N 3.830 123.651 119.914 -0.155 0.000 2.487 136 V HA 0.776 4.894 4.120 -0.003 0.000 0.298 136 V C 0.295 176.333 176.094 -0.093 0.000 1.028 136 V CA -0.664 61.571 62.300 -0.108 0.000 0.860 136 V CB 1.914 33.687 31.823 -0.082 0.000 0.991 136 V HN 0.953 nan 8.190 nan 0.000 0.427 137 A N 3.802 126.583 122.820 -0.066 0.000 2.290 137 A HA 0.923 5.241 4.320 -0.003 0.000 0.310 137 A C 0.093 177.714 177.584 0.062 0.000 1.202 137 A CA -0.054 51.974 52.037 -0.015 0.000 0.837 137 A CB 0.870 19.870 19.000 0.000 0.000 1.139 137 A HN 1.541 nan 8.150 nan 0.000 0.509 138 A N 3.106 125.982 122.820 0.093 0.000 2.437 138 A HA 0.743 5.060 4.320 -0.003 0.000 0.293 138 A C -1.270 176.431 177.584 0.195 0.000 1.038 138 A CA -0.517 51.617 52.037 0.161 0.000 0.708 138 A CB 1.385 20.469 19.000 0.140 0.000 1.251 138 A HN 0.760 nan 8.150 nan 0.000 0.409 139 D N 0.696 121.241 120.400 0.241 0.000 2.622 139 D HA 0.445 5.083 4.640 -0.003 0.000 0.255 139 D C -1.407 175.021 176.300 0.213 0.000 1.246 139 D CA -0.192 53.959 54.000 0.251 0.000 0.795 139 D CB 1.858 42.851 40.800 0.321 0.000 1.369 139 D HN 0.430 nan 8.370 nan 0.000 0.425 140 I N 1.248 121.926 120.570 0.180 0.000 2.448 140 I HA 0.394 4.562 4.170 -0.003 0.000 0.281 140 I C -0.275 175.831 176.117 -0.018 0.000 1.027 140 I CA -0.619 60.758 61.300 0.127 0.000 1.111 140 I CB 1.739 39.852 38.000 0.187 0.000 1.236 140 I HN 0.313 nan 8.210 nan 0.000 0.452 141 A N 7.227 129.895 122.820 -0.253 0.000 2.506 141 A HA 0.513 4.831 4.320 -0.003 0.000 0.320 141 A C -0.213 177.359 177.584 -0.020 0.000 1.424 141 A CA -0.347 51.416 52.037 -0.457 0.000 1.044 141 A CB -0.127 18.335 19.000 -0.897 0.000 1.140 141 A HN 0.645 nan 8.150 nan 0.000 0.538 142 K N 1.875 122.328 120.400 0.088 0.000 2.358 142 K HA 0.435 4.752 4.320 -0.003 0.000 0.260 142 K C -0.838 175.956 176.600 0.322 0.000 0.956 142 K CA -0.378 56.103 56.287 0.323 0.000 0.834 142 K CB 1.536 34.164 32.500 0.213 0.000 1.102 142 K HN 0.652 nan 8.250 nan 0.000 0.431 143 Y N 0.768 121.326 120.300 0.431 0.000 2.522 143 Y HA 0.224 4.772 4.550 -0.003 0.000 0.277 143 Y C 1.044 176.918 175.900 -0.044 0.000 1.104 143 Y CA 0.409 58.660 58.100 0.251 0.000 1.260 143 Y CB 1.331 39.886 38.460 0.160 0.000 1.151 143 Y HN 0.847 nan 8.280 nan 0.000 0.539 144 G N 0.040 108.914 108.800 0.123 0.000 2.379 144 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.609 144 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.609 144 G C -1.377 173.304 174.900 -0.364 0.000 1.484 144 G CA -1.184 43.734 45.100 -0.303 0.000 0.921 144 G HN 0.042 nan 8.290 nan 0.000 0.658 145 L N 2.118 123.041 121.223 -0.500 0.000 2.455 145 L HA 0.222 4.560 4.340 -0.003 0.000 0.272 145 L C 1.190 177.939 176.870 -0.202 0.000 1.174 145 L CA -0.187 54.405 54.840 -0.413 0.000 0.869 145 L CB 0.319 42.155 42.059 -0.373 0.000 1.130 145 L HN 0.799 nan 8.230 nan 0.000 0.474 146 N N -0.045 118.577 118.700 -0.131 0.000 2.800 146 N HA -0.171 4.567 4.740 -0.003 0.000 0.250 146 N C 0.145 175.615 175.510 -0.067 0.000 1.078 146 N CA 1.128 54.135 53.050 -0.072 0.000 0.804 146 N CB -0.989 37.462 38.487 -0.060 0.000 1.135 146 N HN 0.811 nan 8.380 nan 0.000 0.565 147 S N -1.370 114.280 115.700 -0.083 0.000 2.669 147 S HA 0.615 5.083 4.470 -0.003 0.000 0.270 147 S C 1.677 176.240 174.600 -0.063 0.000 1.225 147 S CA 0.009 58.173 58.200 -0.059 0.000 0.991 147 S CB 1.771 64.951 63.200 -0.034 0.000 0.987 147 S HN 0.187 nan 8.310 nan 0.000 0.552 148 G N 0.213 108.976 108.800 -0.062 0.000 2.408 148 G HA2 0.081 4.039 3.960 -0.003 0.000 0.217 148 G HA3 0.081 4.039 3.960 -0.003 0.000 0.217 148 G C 1.152 175.932 174.900 -0.200 0.000 1.150 148 G CA 0.444 45.487 45.100 -0.094 0.000 0.776 148 G HN 1.018 nan 8.290 nan 0.000 0.542 149 G N -0.187 108.424 108.800 -0.317 0.000 2.985 149 G HA2 0.089 4.047 3.960 -0.003 0.000 0.209 149 G HA3 0.089 4.047 3.960 -0.003 0.000 0.209 149 G C 1.217 175.836 174.900 -0.468 0.000 1.165 149 G CA 0.700 45.361 45.100 -0.731 0.000 0.776 149 G HN 0.510 nan 8.290 nan 0.000 0.541 150 E N 1.155 121.255 120.200 -0.167 0.000 2.108 150 E HA -0.181 4.167 4.350 -0.003 0.000 0.203 150 E C -0.284 176.213 176.600 -0.171 0.000 1.022 150 E CA 1.452 57.814 56.400 -0.062 0.000 0.823 150 E CB -0.298 29.347 29.700 -0.092 0.000 0.744 150 E HN 0.338 nan 8.360 nan 0.000 0.456 151 P HA -0.113 nan 4.420 nan 0.000 0.225 151 P C 0.982 178.045 177.300 -0.396 0.000 1.148 151 P CA 1.853 64.579 63.100 -0.624 0.000 0.779 151 P CB -0.110 30.973 31.700 -1.027 0.000 0.780 152 T N -5.604 108.802 114.554 -0.247 0.000 3.086 152 T HA 0.129 4.477 4.350 -0.003 0.000 0.250 152 T C 0.770 175.514 174.700 0.072 0.000 1.074 152 T CA -0.243 61.802 62.100 -0.091 0.000 0.988 152 T CB -0.610 68.217 68.868 -0.068 0.000 0.988 152 T HN 0.103 nan 8.240 nan 0.000 0.530 153 Q N 0.660 120.530 119.800 0.116 0.000 2.479 153 Q HA 0.506 4.844 4.340 -0.003 0.000 0.267 153 Q C 0.420 176.462 176.000 0.071 0.000 1.071 153 Q CA 0.488 56.407 55.803 0.194 0.000 0.935 153 Q CB 0.433 29.332 28.738 0.269 0.000 1.295 153 Q HN 0.647 nan 8.270 nan 0.000 0.476 154 G N -1.046 107.775 108.800 0.034 0.000 2.495 154 G HA2 0.669 4.627 3.960 -0.003 0.000 0.294 154 G HA3 0.669 4.627 3.960 -0.003 0.000 0.294 154 G C -2.059 172.814 174.900 -0.046 0.000 1.397 154 G CA -0.132 44.954 45.100 -0.023 0.000 0.790 154 G HN 0.736 nan 8.290 nan 0.000 0.486 155 A N -1.558 121.210 122.820 -0.087 0.000 2.582 155 A HA 1.121 5.439 4.320 -0.003 0.000 0.297 155 A C -0.000 177.383 177.584 -0.334 0.000 1.059 155 A CA 0.482 52.454 52.037 -0.108 0.000 0.705 155 A CB 1.243 20.256 19.000 0.022 0.000 1.279 155 A HN 2.759 nan 8.150 nan 0.000 0.404 156 G N -0.828 107.737 108.800 -0.393 0.000 2.350 156 G HA2 0.764 4.722 3.960 -0.003 0.000 0.276 156 G HA3 0.764 4.722 3.960 -0.003 0.000 0.276 156 G C -0.645 174.245 174.900 -0.017 0.000 1.313 156 G CA 0.520 45.331 45.100 -0.480 0.000 0.903 156 G HN 2.626 nan 8.290 nan 0.000 0.490 157 A N -1.761 121.121 122.820 0.102 0.000 2.612 157 A HA 0.873 5.190 4.320 -0.003 0.000 0.293 157 A C -1.508 176.189 177.584 0.188 0.000 1.075 157 A CA -0.199 51.946 52.037 0.179 0.000 0.680 157 A CB 1.836 20.983 19.000 0.246 0.000 1.279 157 A HN 1.892 nan 8.150 nan 0.000 0.411 158 V N 0.836 120.836 119.914 0.142 0.000 2.482 158 V HA 0.691 4.809 4.120 -0.003 0.000 0.295 158 V C 0.268 176.404 176.094 0.070 0.000 1.026 158 V CA -0.148 62.242 62.300 0.150 0.000 0.856 158 V CB 1.331 33.249 31.823 0.157 0.000 1.001 158 V HN 1.540 nan 8.190 nan 0.000 0.424 159 A N 6.587 129.454 122.820 0.078 0.000 2.305 159 A HA 0.971 5.289 4.320 -0.003 0.000 0.322 159 A C -0.509 177.088 177.584 0.022 0.000 1.187 159 A CA -0.499 51.549 52.037 0.018 0.000 0.825 159 A CB 0.987 19.993 19.000 0.011 0.000 1.164 159 A HN 0.817 nan 8.150 nan 0.000 0.498 160 M N 2.062 121.647 119.600 -0.026 0.000 2.393 160 M HA 0.385 4.863 4.480 -0.003 0.000 0.299 160 M C -1.328 174.957 176.300 -0.025 0.000 1.103 160 M CA -0.608 54.684 55.300 -0.012 0.000 0.910 160 M CB 2.192 34.764 32.600 -0.047 0.000 1.659 160 M HN 0.577 nan 8.290 nan 0.000 0.445 161 L N 4.084 125.308 121.223 0.001 0.000 2.280 161 L HA 0.608 4.946 4.340 -0.003 0.000 0.287 161 L C -1.141 175.732 176.870 0.005 0.000 1.023 161 L CA -0.422 54.415 54.840 -0.005 0.000 0.819 161 L CB 1.337 43.398 42.059 0.002 0.000 1.212 161 L HN 0.495 nan 8.230 nan 0.000 0.420 162 V N 5.252 125.167 119.914 0.001 0.000 2.427 162 V HA 0.940 5.058 4.120 -0.003 0.000 0.286 162 V C 0.294 176.407 176.094 0.032 0.000 1.034 162 V CA 0.100 62.410 62.300 0.017 0.000 0.893 162 V CB 0.717 32.547 31.823 0.011 0.000 0.982 162 V HN 1.016 nan 8.190 nan 0.000 0.452 163 A N 3.448 126.287 122.820 0.032 0.000 2.581 163 A HA 0.855 5.173 4.320 -0.003 0.000 0.290 163 A C -0.244 177.356 177.584 0.027 0.000 1.119 163 A CA -0.200 51.857 52.037 0.032 0.000 0.670 163 A CB 1.444 20.456 19.000 0.020 0.000 1.280 163 A HN 0.971 nan 8.150 nan 0.000 0.425 164 S N 0.118 115.831 115.700 0.021 0.000 2.645 164 S HA 0.511 4.979 4.470 -0.003 0.000 0.266 164 S C -0.191 174.415 174.600 0.010 0.000 1.258 164 S CA 0.269 58.478 58.200 0.015 0.000 0.990 164 S CB 0.463 63.668 63.200 0.009 0.000 0.967 164 S HN 0.919 nan 8.310 nan 0.000 0.556 165 E N 0.307 120.513 120.200 0.010 0.000 2.199 165 E HA -0.117 4.231 4.350 -0.003 0.000 0.208 165 E C -2.157 174.444 176.600 0.000 0.000 1.310 165 E CA 0.543 56.947 56.400 0.007 0.000 0.709 165 E CB -2.160 27.542 29.700 0.003 0.000 1.127 165 E HN 0.663 nan 8.360 nan 0.000 0.354 166 P HA 0.018 nan 4.420 nan 0.000 0.269 166 P C 0.464 177.759 177.300 -0.008 0.000 1.209 166 P CA 0.099 63.200 63.100 0.002 0.000 0.776 166 P CB 0.565 32.280 31.700 0.025 0.000 0.876 167 R N 1.754 122.223 120.500 -0.051 0.000 2.310 167 R HA 0.218 4.556 4.340 -0.003 0.000 0.202 167 R C 1.502 177.837 176.300 0.059 0.000 0.933 167 R CA 0.514 56.563 56.100 -0.084 0.000 1.054 167 R CB -0.059 29.989 30.300 -0.418 0.000 0.985 167 R HN 0.528 nan 8.270 nan 0.000 0.489 168 I N -1.151 119.470 120.570 0.085 0.000 3.623 168 I HA 0.111 4.279 4.170 -0.003 0.000 0.253 168 I C -0.324 175.833 176.117 0.066 0.000 1.144 168 I CA -0.120 61.272 61.300 0.152 0.000 1.461 168 I CB 0.497 38.598 38.000 0.169 0.000 1.575 168 I HN -0.065 nan 8.210 nan 0.000 0.445 169 L N 1.504 122.761 121.223 0.056 0.000 2.372 169 L HA 0.663 5.001 4.340 -0.003 0.000 0.274 169 L C -0.387 176.515 176.870 0.053 0.000 0.988 169 L CA -0.449 54.413 54.840 0.036 0.000 0.833 169 L CB 1.412 43.503 42.059 0.054 0.000 1.236 169 L HN 0.115 nan 8.230 nan 0.000 0.410 170 A N 6.293 129.139 122.820 0.043 0.000 2.302 170 A HA 0.593 4.911 4.320 -0.003 0.000 0.295 170 A C -0.452 177.173 177.584 0.069 0.000 1.235 170 A CA -0.422 51.645 52.037 0.051 0.000 0.876 170 A CB -0.153 18.870 19.000 0.039 0.000 1.133 170 A HN 0.728 nan 8.150 nan 0.000 0.533 171 L N 3.073 124.348 121.223 0.086 0.000 2.397 171 L HA 0.288 4.626 4.340 -0.003 0.000 0.271 171 L C 0.385 177.317 176.870 0.102 0.000 1.148 171 L CA -0.477 54.436 54.840 0.121 0.000 0.825 171 L CB 0.632 42.767 42.059 0.127 0.000 1.117 171 L HN 0.573 nan 8.230 nan 0.000 0.456 172 K N 2.014 122.491 120.400 0.129 0.000 2.139 172 K HA 0.302 4.620 4.320 -0.003 0.000 0.243 172 K C -0.313 176.357 176.600 0.118 0.000 0.983 172 K CA -0.690 55.664 56.287 0.112 0.000 0.890 172 K CB 1.125 33.701 32.500 0.126 0.000 1.090 172 K HN 0.351 nan 8.250 nan 0.000 0.445 173 E N 2.499 122.754 120.200 0.091 0.000 2.201 173 E HA 0.028 4.375 4.350 -0.003 0.000 0.272 173 E C -0.307 176.353 176.600 0.100 0.000 1.228 173 E CA 0.072 56.520 56.400 0.081 0.000 1.305 173 E CB -0.078 29.651 29.700 0.049 0.000 1.381 173 E HN 0.492 nan 8.360 nan 0.000 0.475 174 D N -0.386 120.111 120.400 0.162 0.000 2.582 174 D HA -0.009 4.629 4.640 -0.003 0.000 0.246 174 D C -0.275 176.204 176.300 0.298 0.000 1.334 174 D CA -0.562 53.560 54.000 0.204 0.000 0.805 174 D CB -0.435 40.537 40.800 0.287 0.000 1.087 174 D HN -0.105 nan 8.370 nan 0.000 0.499 175 N N 0.087 118.927 118.700 0.234 0.000 2.357 175 N HA 0.190 4.927 4.740 -0.003 0.000 0.257 175 N C -0.652 175.002 175.510 0.239 0.000 1.250 175 N CA 0.216 53.414 53.050 0.248 0.000 0.862 175 N CB 1.291 39.856 38.487 0.131 0.000 1.066 175 N HN -0.016 nan 8.380 nan 0.000 0.468 176 V N 3.376 123.470 119.914 0.299 0.000 2.409 176 V HA 0.347 4.465 4.120 -0.003 0.000 0.290 176 V C -0.222 175.999 176.094 0.212 0.000 1.017 176 V CA -0.521 61.919 62.300 0.233 0.000 0.841 176 V CB 0.801 32.785 31.823 0.267 0.000 1.003 176 V HN 0.612 nan 8.190 nan 0.000 0.426 177 M N 5.541 125.217 119.600 0.128 0.000 2.654 177 M HA 0.810 5.288 4.480 -0.003 0.000 0.310 177 M C -1.067 175.256 176.300 0.037 0.000 1.211 177 M CA -0.892 54.455 55.300 0.077 0.000 0.947 177 M CB 2.145 34.768 32.600 0.039 0.000 1.647 177 M HN 0.452 nan 8.290 nan 0.000 0.481 178 L N 0.340 121.553 121.223 -0.017 0.000 2.513 178 L HA 0.664 5.002 4.340 -0.003 0.000 0.261 178 L C -1.560 175.257 176.870 -0.089 0.000 0.945 178 L CA 0.235 55.063 54.840 -0.020 0.000 0.848 178 L CB 2.666 44.750 42.059 0.041 0.000 1.334 178 L HN 0.741 nan 8.230 nan 0.000 0.407 179 T N 3.864 118.375 114.554 -0.073 0.000 2.881 179 T HA 0.718 5.066 4.350 -0.003 0.000 0.290 179 T C -1.275 173.390 174.700 -0.058 0.000 1.000 179 T CA -0.513 61.527 62.100 -0.100 0.000 0.978 179 T CB 1.683 70.492 68.868 -0.099 0.000 0.997 179 T HN 0.632 nan 8.240 nan 0.000 0.443 180 Q N 1.357 121.120 119.800 -0.062 0.000 2.315 180 Q HA 0.338 4.676 4.340 -0.003 0.000 0.273 180 Q C -1.496 174.467 176.000 -0.062 0.000 1.053 180 Q CA -1.017 54.766 55.803 -0.033 0.000 0.817 180 Q CB 2.368 31.112 28.738 0.010 0.000 1.326 180 Q HN 0.450 nan 8.270 nan 0.000 0.423 181 D N 3.122 123.488 120.400 -0.057 0.000 2.453 181 D HA 0.320 4.957 4.640 -0.003 0.000 0.223 181 D C -1.090 175.157 176.300 -0.088 0.000 1.183 181 D CA 0.099 54.039 54.000 -0.100 0.000 0.933 181 D CB 0.009 40.774 40.800 -0.058 0.000 1.038 181 D HN 0.421 nan 8.370 nan 0.000 0.513 182 I N 3.163 123.648 120.570 -0.142 0.000 2.533 182 I HA 0.157 4.325 4.170 -0.003 0.000 0.290 182 I C -0.710 175.302 176.117 -0.174 0.000 1.056 182 I CA -1.055 60.210 61.300 -0.059 0.000 1.057 182 I CB 1.960 39.992 38.000 0.053 0.000 1.240 182 I HN 0.153 nan 8.210 nan 0.000 0.423 183 Y N 4.816 125.080 120.300 -0.060 0.000 2.817 183 Y HA 0.065 4.613 4.550 -0.004 0.000 0.339 183 Y C 1.250 177.251 175.900 0.168 0.000 1.281 183 Y CA -0.467 57.536 58.100 -0.161 0.000 1.564 183 Y CB -0.115 37.941 38.460 -0.674 0.000 1.628 183 Y HN 0.576 nan 8.280 nan 0.000 0.489 184 D N 0.470 121.108 120.400 0.396 0.000 2.240 184 D HA -0.060 4.578 4.640 -0.003 0.000 0.206 184 D C 0.154 176.875 176.300 0.701 0.000 0.963 184 D CA 0.492 54.792 54.000 0.500 0.000 0.863 184 D CB 0.355 41.412 40.800 0.429 0.000 0.973 184 D HN 0.320 nan 8.370 nan 0.000 0.501 185 F N -0.025 120.268 119.950 0.572 0.000 2.635 185 F HA 0.467 4.991 4.527 -0.004 0.000 0.314 185 F C -2.068 174.088 175.800 0.594 0.000 1.119 185 F CA -1.043 57.258 58.000 0.501 0.000 1.000 185 F CB 1.402 40.605 39.000 0.339 0.000 1.278 185 F HN 0.019 nan 8.300 nan 0.000 0.446 186 W N 4.905 126.160 121.300 -0.075 0.000 2.989 186 W HA 0.676 5.334 4.660 -0.003 0.000 0.344 186 W C -2.216 174.194 176.519 -0.181 0.000 1.233 186 W CA -1.284 56.081 57.345 0.033 0.000 1.187 186 W CB 1.105 30.679 29.460 0.189 0.000 1.443 186 W HN 0.741 nan 8.180 nan 0.000 0.573 187 R N 2.467 122.968 120.500 0.001 0.000 2.680 187 R HA 0.407 4.745 4.340 -0.003 0.000 0.278 187 R C -2.744 173.532 176.300 -0.041 0.000 1.582 187 R CA -1.350 54.657 56.100 -0.155 0.000 1.177 187 R CB 1.140 31.395 30.300 -0.075 0.000 1.232 187 R HN 0.240 nan 8.270 nan 0.000 0.528 188 P HA -0.011 nan 4.420 nan 0.000 0.266 188 P C -0.558 176.712 177.300 -0.051 0.000 1.193 188 P CA 0.176 63.194 63.100 -0.138 0.000 0.770 188 P CB 0.612 32.034 31.700 -0.463 0.000 0.836 189 T N 1.973 116.546 114.554 0.030 0.000 2.933 189 T HA 0.290 4.638 4.350 -0.003 0.000 0.306 189 T C 1.448 176.217 174.700 0.114 0.000 1.045 189 T CA 1.366 63.503 62.100 0.062 0.000 1.143 189 T CB -0.203 68.698 68.868 0.056 0.000 1.003 189 T HN 0.839 nan 8.240 nan 0.000 0.540 190 G N 2.152 111.016 108.800 0.107 0.000 2.217 190 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.246 190 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.246 190 G C 0.022 175.007 174.900 0.142 0.000 0.990 190 G CA -0.266 44.905 45.100 0.118 0.000 0.627 190 G HN 0.865 nan 8.290 nan 0.000 0.522 191 H N 1.685 120.734 119.070 -0.034 0.000 2.652 191 H HA 0.241 4.794 4.556 -0.004 0.000 0.298 191 H C -1.155 174.101 175.328 -0.120 0.000 1.076 191 H CA -1.162 54.850 56.048 -0.061 0.000 1.360 191 H CB 1.996 31.721 29.762 -0.061 0.000 1.421 191 H HN 0.189 nan 8.280 nan 0.000 0.464 192 P HA -0.140 nan 4.420 nan 0.000 0.219 192 P C -0.349 176.656 177.300 -0.492 0.000 1.150 192 P CA 1.146 64.018 63.100 -0.380 0.000 0.814 192 P CB 0.416 31.763 31.700 -0.588 0.000 0.787 193 Y N 0.680 120.986 120.300 0.010 0.000 2.446 193 Y HA 0.468 5.015 4.550 -0.004 0.000 0.338 193 Y C -1.963 173.891 175.900 -0.077 0.000 1.055 193 Y CA -3.325 54.769 58.100 -0.009 0.000 1.101 193 Y CB 0.520 38.999 38.460 0.031 0.000 1.221 193 Y HN -0.125 nan 8.280 nan 0.000 0.460 194 P HA 0.176 nan 4.420 nan 0.000 0.276 194 P C -0.753 176.267 177.300 -0.466 0.000 1.244 194 P CA -0.275 62.580 63.100 -0.408 0.000 0.801 194 P CB 0.916 32.121 31.700 -0.825 0.000 1.006 195 M N 1.677 120.772 119.600 -0.842 0.000 2.188 195 M HA 0.378 4.856 4.480 -0.003 0.000 0.357 195 M C -0.143 175.651 176.300 -0.842 0.000 1.204 195 M CA -0.633 54.075 55.300 -0.987 0.000 1.095 195 M CB 0.926 32.281 32.600 -2.075 0.000 1.604 195 M HN 0.155 nan 8.290 nan 0.000 0.464 196 V N 3.283 122.986 119.914 -0.352 0.000 2.888 196 V HA 0.475 4.593 4.120 -0.003 0.000 0.309 196 V C -1.666 174.509 176.094 0.135 0.000 1.114 196 V CA -0.618 61.689 62.300 0.010 0.000 0.940 196 V CB 2.467 34.423 31.823 0.222 0.000 1.021 196 V HN 0.861 nan 8.190 nan 0.000 0.426 197 D N 4.001 124.567 120.400 0.276 0.000 2.454 197 D HA 0.409 5.047 4.640 -0.003 0.000 0.247 197 D C 0.969 177.405 176.300 0.226 0.000 1.129 197 D CA 0.429 54.579 54.000 0.250 0.000 0.877 197 D CB 1.723 42.714 40.800 0.318 0.000 1.082 197 D HN 0.684 nan 8.370 nan 0.000 0.537 198 G N 4.585 113.476 108.800 0.151 0.000 2.586 198 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.218 198 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.218 198 G C -0.863 174.119 174.900 0.136 0.000 1.216 198 G CA 0.773 45.946 45.100 0.121 0.000 0.786 198 G HN 0.435 nan 8.290 nan 0.000 0.583 199 P HA -0.110 nan 4.420 nan 0.000 0.215 199 P C 2.049 179.433 177.300 0.140 0.000 1.157 199 P CA 0.795 63.961 63.100 0.110 0.000 0.874 199 P CB -0.146 31.609 31.700 0.091 0.000 0.790 200 L N -0.865 120.460 121.223 0.170 0.000 2.083 200 L HA -0.102 4.235 4.340 -0.003 0.000 0.209 200 L C 2.174 179.183 176.870 0.231 0.000 1.083 200 L CA 1.930 56.886 54.840 0.194 0.000 0.752 200 L CB -1.359 40.831 42.059 0.220 0.000 0.899 200 L HN -0.136 nan 8.230 nan 0.000 0.433 201 S N -0.053 115.806 115.700 0.265 0.000 2.356 201 S HA -0.146 4.322 4.470 -0.003 0.000 0.223 201 S C 1.727 176.462 174.600 0.224 0.000 1.032 201 S CA 1.353 59.736 58.200 0.306 0.000 1.005 201 S CB -0.438 62.972 63.200 0.350 0.000 0.867 201 S HN 0.545 nan 8.310 nan 0.000 0.449 202 N N 1.372 120.177 118.700 0.175 0.000 2.084 202 N HA -0.082 4.656 4.740 -0.003 0.000 0.190 202 N C 1.687 177.275 175.510 0.130 0.000 1.030 202 N CA 1.124 54.243 53.050 0.116 0.000 0.849 202 N CB -0.422 38.130 38.487 0.108 0.000 1.012 202 N HN 0.531 nan 8.380 nan 0.000 0.423 203 E N -0.242 120.039 120.200 0.136 0.000 2.106 203 E HA -0.070 4.278 4.350 -0.003 0.000 0.192 203 E C 1.556 178.249 176.600 0.155 0.000 0.984 203 E CA 1.179 57.657 56.400 0.129 0.000 0.806 203 E CB -0.032 29.736 29.700 0.114 0.000 0.750 203 E HN 0.341 nan 8.360 nan 0.000 0.458 204 T N 0.251 114.918 114.554 0.189 0.000 2.857 204 T HA -0.161 4.187 4.350 -0.003 0.000 0.266 204 T C 1.517 176.333 174.700 0.193 0.000 1.048 204 T CA 0.941 63.177 62.100 0.226 0.000 1.139 204 T CB -0.339 68.716 68.868 0.312 0.000 0.874 204 T HN 0.262 nan 8.240 nan 0.000 0.455 205 Y N 1.827 122.054 120.300 -0.122 0.000 2.114 205 Y HA -0.091 4.457 4.550 -0.004 0.000 0.284 205 Y C 1.976 177.866 175.900 -0.017 0.000 1.143 205 Y CA 0.962 58.827 58.100 -0.392 0.000 1.135 205 Y CB -0.526 37.673 38.460 -0.435 0.000 0.980 205 Y HN 0.154 nan 8.280 nan 0.000 0.499 206 I N 0.456 121.214 120.570 0.313 0.000 2.179 206 I HA -0.314 3.854 4.170 -0.003 0.000 0.242 206 I C 2.652 178.859 176.117 0.149 0.000 1.088 206 I CA 1.828 63.267 61.300 0.233 0.000 1.357 206 I CB -0.597 37.495 38.000 0.154 0.000 1.051 206 I HN 0.349 nan 8.210 nan 0.000 0.409 207 Q N 0.908 120.787 119.800 0.131 0.000 2.167 207 Q HA -0.153 4.185 4.340 -0.003 0.000 0.202 207 Q C 2.103 178.166 176.000 0.105 0.000 0.970 207 Q CA 1.822 57.686 55.803 0.102 0.000 0.855 207 Q CB -0.008 28.791 28.738 0.103 0.000 0.911 207 Q HN 0.409 nan 8.270 nan 0.000 0.438 208 S N 0.621 116.422 115.700 0.169 0.000 2.368 208 S HA -0.084 4.384 4.470 -0.003 0.000 0.224 208 S C 1.436 176.148 174.600 0.187 0.000 1.029 208 S CA 1.037 59.385 58.200 0.247 0.000 0.988 208 S CB -0.459 63.021 63.200 0.467 0.000 0.838 208 S HN 0.519 nan 8.310 nan 0.000 0.462 209 F N 2.843 122.675 119.950 -0.196 0.000 2.134 209 F HA -0.055 4.470 4.527 -0.003 0.000 0.299 209 F C 2.284 177.938 175.800 -0.244 0.000 1.097 209 F CA 0.945 58.522 58.000 -0.704 0.000 1.264 209 F CB -0.929 37.431 39.000 -1.066 0.000 1.001 209 F HN 0.163 nan 8.300 nan 0.000 0.479 210 A N 0.256 122.902 122.820 -0.290 0.000 1.908 210 A HA -0.250 4.068 4.320 -0.003 0.000 0.218 210 A C 2.188 179.669 177.584 -0.171 0.000 1.181 210 A CA 1.965 53.848 52.037 -0.257 0.000 0.627 210 A CB -0.939 18.027 19.000 -0.057 0.000 0.818 210 A HN 0.623 nan 8.150 nan 0.000 0.445 211 Q N -0.452 119.299 119.800 -0.081 0.000 2.050 211 Q HA -0.139 4.199 4.340 -0.003 0.000 0.202 211 Q C 2.280 178.248 176.000 -0.053 0.000 0.980 211 Q CA 2.193 57.974 55.803 -0.037 0.000 0.840 211 Q CB -0.531 28.221 28.738 0.022 0.000 0.898 211 Q HN 0.763 nan 8.270 nan 0.000 0.424 212 V N -1.925 117.973 119.914 -0.026 0.000 2.548 212 V HA -0.143 3.975 4.120 -0.003 0.000 0.249 212 V C 1.873 177.882 176.094 -0.142 0.000 1.055 212 V CA 1.295 63.606 62.300 0.018 0.000 1.065 212 V CB -1.122 30.834 31.823 0.222 0.000 0.681 212 V HN 0.519 nan 8.190 nan 0.000 0.462 213 W N 1.816 122.765 121.300 -0.584 0.000 2.379 213 W HA -0.147 4.511 4.660 -0.004 0.000 0.307 213 W C 1.933 178.175 176.519 -0.463 0.000 1.200 213 W CA 1.981 58.830 57.345 -0.827 0.000 1.297 213 W CB -0.223 28.453 29.460 -1.307 0.000 1.140 213 W HN 0.344 nan 8.180 nan 0.000 0.507 214 D N 0.563 120.770 120.400 -0.321 0.000 2.117 214 D HA -0.228 4.410 4.640 -0.003 0.000 0.197 214 D C 1.843 177.977 176.300 -0.276 0.000 0.987 214 D CA 2.004 55.834 54.000 -0.283 0.000 0.829 214 D CB -0.586 40.149 40.800 -0.108 0.000 0.961 214 D HN 0.200 nan 8.370 nan 0.000 0.460 215 E N 0.173 120.260 120.200 -0.188 0.000 2.110 215 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 215 E C 1.970 178.473 176.600 -0.161 0.000 0.988 215 E CA 1.100 57.421 56.400 -0.131 0.000 0.804 215 E CB -0.322 29.345 29.700 -0.056 0.000 0.745 215 E HN 0.407 nan 8.360 nan 0.000 0.458 216 H N 0.441 119.330 119.070 -0.302 0.000 2.321 216 H HA -0.081 4.473 4.556 -0.003 0.000 0.300 216 H C 2.007 177.099 175.328 -0.394 0.000 1.087 216 H CA 1.950 57.823 56.048 -0.293 0.000 1.319 216 H CB 0.089 29.641 29.762 -0.350 0.000 1.379 216 H HN 0.150 nan 8.280 nan 0.000 0.501 217 K N 0.947 121.014 120.400 -0.555 0.000 2.097 217 K HA -0.155 4.163 4.320 -0.003 0.000 0.206 217 K C 2.461 178.856 176.600 -0.342 0.000 1.049 217 K CA 1.512 57.477 56.287 -0.537 0.000 0.933 217 K CB -0.001 32.102 32.500 -0.662 0.000 0.717 217 K HN 0.172 nan 8.250 nan 0.000 0.442 218 K N 0.511 120.743 120.400 -0.281 0.000 2.057 218 K HA -0.148 4.170 4.320 -0.003 0.000 0.207 218 K C 1.969 178.462 176.600 -0.179 0.000 1.049 218 K CA 1.402 57.577 56.287 -0.188 0.000 0.931 218 K CB 0.064 32.478 32.500 -0.144 0.000 0.714 218 K HN 0.116 nan 8.250 nan 0.000 0.440 219 R N -0.556 119.815 120.500 -0.214 0.000 2.153 219 R HA -0.023 4.315 4.340 -0.003 0.000 0.218 219 R C 2.062 178.229 176.300 -0.222 0.000 1.072 219 R CA 1.633 57.619 56.100 -0.190 0.000 0.990 219 R CB 0.083 30.281 30.300 -0.171 0.000 0.889 219 R HN 0.415 nan 8.270 nan 0.000 0.452 220 T N -4.760 109.598 114.554 -0.328 0.000 2.969 220 T HA 0.232 4.580 4.350 -0.003 0.000 0.250 220 T C 1.477 176.055 174.700 -0.202 0.000 1.021 220 T CA 0.503 62.432 62.100 -0.285 0.000 1.003 220 T CB 1.052 69.661 68.868 -0.432 0.000 1.040 220 T HN 0.302 nan 8.240 nan 0.000 0.492 221 G N 1.727 110.399 108.800 -0.214 0.000 2.184 221 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.264 221 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.264 221 G C -0.001 174.822 174.900 -0.128 0.000 0.975 221 G CA 0.320 45.330 45.100 -0.149 0.000 0.642 221 G HN 0.663 nan 8.290 nan 0.000 0.536 222 L N 0.808 121.946 121.223 -0.143 0.000 2.416 222 L HA 0.542 4.880 4.340 -0.003 0.000 0.272 222 L C 0.475 177.299 176.870 -0.077 0.000 1.161 222 L CA -0.265 54.542 54.840 -0.053 0.000 0.845 222 L CB 0.805 42.904 42.059 0.066 0.000 1.119 222 L HN 0.166 nan 8.230 nan 0.000 0.464 223 D N 0.615 121.054 120.400 0.066 0.000 2.687 223 D HA 0.263 4.901 4.640 -0.003 0.000 0.264 223 D C 0.686 177.262 176.300 0.460 0.000 1.091 223 D CA -0.590 53.521 54.000 0.185 0.000 1.123 223 D CB 1.228 42.144 40.800 0.193 0.000 1.407 223 D HN 0.199 nan 8.370 nan 0.000 0.591 224 F N 0.965 121.306 119.950 0.652 0.000 2.154 224 F HA -0.109 4.416 4.527 -0.004 0.000 0.301 224 F C 2.382 178.389 175.800 0.344 0.000 1.087 224 F CA 1.562 59.844 58.000 0.470 0.000 1.274 224 F CB -0.743 38.380 39.000 0.204 0.000 1.009 224 F HN 0.401 nan 8.300 nan 0.000 0.485 225 A N -0.572 122.493 122.820 0.409 0.000 2.070 225 A HA -0.163 4.155 4.320 -0.003 0.000 0.220 225 A C 1.750 179.444 177.584 0.183 0.000 1.159 225 A CA 1.799 53.986 52.037 0.251 0.000 0.656 225 A CB -0.638 18.469 19.000 0.177 0.000 0.800 225 A HN 0.324 nan 8.150 nan 0.000 0.453 226 D N -1.985 118.514 120.400 0.164 0.000 2.340 226 D HA 0.069 4.707 4.640 -0.003 0.000 0.220 226 D C -0.751 175.447 176.300 -0.170 0.000 1.039 226 D CA 0.490 54.476 54.000 -0.023 0.000 0.866 226 D CB 0.060 40.792 40.800 -0.113 0.000 0.913 226 D HN 0.506 nan 8.370 nan 0.000 0.523 227 Y N 1.046 121.469 120.300 0.205 0.000 2.328 227 Y HA 0.141 4.689 4.550 -0.004 0.000 0.337 227 Y C 1.234 177.233 175.900 0.164 0.000 0.966 227 Y CA -0.858 57.361 58.100 0.200 0.000 1.136 227 Y CB 1.503 40.134 38.460 0.284 0.000 1.170 227 Y HN -0.238 nan 8.280 nan 0.000 0.470 228 D N 2.362 122.903 120.400 0.235 0.000 2.269 228 D HA 0.146 4.784 4.640 -0.003 0.000 0.208 228 D C 0.284 176.690 176.300 0.176 0.000 0.963 228 D CA 0.866 54.965 54.000 0.165 0.000 0.864 228 D CB 0.510 41.372 40.800 0.103 0.000 0.936 228 D HN 0.525 nan 8.370 nan 0.000 0.505 229 A N -0.051 122.904 122.820 0.225 0.000 2.597 229 A HA 0.609 4.927 4.320 -0.003 0.000 0.292 229 A C -1.880 175.818 177.584 0.190 0.000 1.057 229 A CA -0.649 51.498 52.037 0.182 0.000 0.674 229 A CB 0.903 19.968 19.000 0.108 0.000 1.278 229 A HN 0.042 nan 8.150 nan 0.000 0.416 230 L N 0.539 121.873 121.223 0.184 0.000 2.436 230 L HA 0.763 5.101 4.340 -0.003 0.000 0.268 230 L C 0.113 177.088 176.870 0.174 0.000 0.974 230 L CA -0.736 54.188 54.840 0.140 0.000 0.826 230 L CB 2.174 44.410 42.059 0.295 0.000 1.291 230 L HN 0.996 nan 8.230 nan 0.000 0.406 231 A N 2.903 125.705 122.820 -0.030 0.000 2.304 231 A HA 0.865 5.183 4.320 -0.003 0.000 0.323 231 A C -1.271 176.286 177.584 -0.045 0.000 1.195 231 A CA -0.222 51.820 52.037 0.009 0.000 0.826 231 A CB 0.576 19.500 19.000 -0.128 0.000 1.184 231 A HN 0.470 nan 8.150 nan 0.000 0.496 232 F N 0.178 120.168 119.950 0.067 0.000 2.538 232 F HA 0.408 4.933 4.527 -0.004 0.000 0.325 232 F C 0.592 176.477 175.800 0.142 0.000 1.066 232 F CA -0.446 57.658 58.000 0.174 0.000 0.946 232 F CB 1.489 40.637 39.000 0.247 0.000 1.199 232 F HN 0.770 nan 8.300 nan 0.000 0.473 233 H N 2.696 121.956 119.070 0.316 0.000 2.928 233 H HA 0.334 4.888 4.556 -0.004 0.000 0.338 233 H C -0.713 174.802 175.328 0.312 0.000 1.047 233 H CA 0.179 56.368 56.048 0.236 0.000 1.435 233 H CB 0.288 30.191 29.762 0.235 0.000 1.428 233 H HN 0.469 nan 8.280 nan 0.000 0.590 234 I N 8.837 129.149 120.570 -0.430 0.000 2.555 234 I HA 0.166 4.333 4.170 -0.003 0.000 0.275 234 I C -1.728 174.145 176.117 -0.407 0.000 1.082 234 I CA -1.757 59.321 61.300 -0.370 0.000 1.167 234 I CB 1.782 39.690 38.000 -0.153 0.000 1.312 234 I HN 0.605 nan 8.210 nan 0.000 0.493 235 P HA -0.105 nan 4.420 nan 0.000 0.219 235 P C -0.451 176.896 177.300 0.078 0.000 1.150 235 P CA 1.426 64.488 63.100 -0.064 0.000 0.814 235 P CB 0.088 31.821 31.700 0.055 0.000 0.787 236 Y N -5.062 115.153 120.300 -0.143 0.000 2.521 236 Y HA 0.393 4.941 4.550 -0.004 0.000 0.328 236 Y C 1.229 177.057 175.900 -0.120 0.000 1.151 236 Y CA -0.580 57.447 58.100 -0.120 0.000 1.054 236 Y CB -0.577 37.813 38.460 -0.117 0.000 1.338 236 Y HN -0.259 nan 8.280 nan 0.000 0.453 237 T N -1.419 113.126 114.554 -0.015 0.000 2.721 237 T HA -0.192 4.156 4.350 -0.003 0.000 0.268 237 T C 1.247 175.933 174.700 -0.023 0.000 1.038 237 T CA 1.792 63.866 62.100 -0.044 0.000 1.145 237 T CB -0.182 68.669 68.868 -0.027 0.000 0.858 237 T HN 0.594 nan 8.240 nan 0.000 0.459 238 K N 0.206 120.619 120.400 0.022 0.000 2.439 238 K HA 0.241 4.559 4.320 -0.003 0.000 0.197 238 K C 1.963 178.378 176.600 -0.309 0.000 1.041 238 K CA 0.536 56.811 56.287 -0.021 0.000 0.970 238 K CB -0.472 32.124 32.500 0.161 0.000 0.773 238 K HN 0.462 nan 8.250 nan 0.000 0.479 239 M N 0.238 119.337 119.600 -0.835 0.000 2.067 239 M HA -0.061 4.417 4.480 -0.003 0.000 0.260 239 M C 1.929 177.778 176.300 -0.752 0.000 1.069 239 M CA 2.035 56.693 55.300 -1.071 0.000 1.117 239 M CB -0.909 30.729 32.600 -1.603 0.000 1.334 239 M HN 0.113 nan 8.290 nan 0.000 0.407 240 G N -0.451 107.992 108.800 -0.595 0.000 2.422 240 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.218 240 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.218 240 G C 1.655 175.825 174.900 -1.217 0.000 1.146 240 G CA 1.146 45.795 45.100 -0.752 0.000 0.769 240 G HN 0.542 nan 8.290 nan 0.000 0.547 241 K N 0.543 120.315 120.400 -1.046 0.000 2.057 241 K HA -0.077 4.241 4.320 -0.003 0.000 0.207 241 K C 2.477 178.732 176.600 -0.576 0.000 1.049 241 K CA 1.305 57.044 56.287 -0.913 0.000 0.931 241 K CB -0.147 32.078 32.500 -0.458 0.000 0.714 241 K HN 0.226 nan 8.250 nan 0.000 0.440 242 K N 0.012 120.161 120.400 -0.418 0.000 2.026 242 K HA -0.125 4.193 4.320 -0.003 0.000 0.208 242 K C 2.168 178.617 176.600 -0.252 0.000 1.048 242 K CA 1.357 57.484 56.287 -0.267 0.000 0.929 242 K CB -0.178 32.211 32.500 -0.185 0.000 0.713 242 K HN 0.186 nan 8.250 nan 0.000 0.439 243 A N 1.214 123.857 122.820 -0.295 0.000 1.933 243 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 243 A C 2.078 179.503 177.584 -0.264 0.000 1.175 243 A CA 1.122 53.052 52.037 -0.178 0.000 0.628 243 A CB -0.436 18.497 19.000 -0.111 0.000 0.814 243 A HN 0.164 nan 8.150 nan 0.000 0.444 244 L N -0.243 120.633 121.223 -0.578 0.000 2.027 244 L HA -0.039 4.299 4.340 -0.003 0.000 0.206 244 L C 2.361 179.007 176.870 -0.373 0.000 1.074 244 L CA 1.533 56.047 54.840 -0.542 0.000 0.745 244 L CB -0.650 40.908 42.059 -0.834 0.000 0.898 244 L HN 0.405 nan 8.230 nan 0.000 0.433 245 L N -0.815 120.200 121.223 -0.347 0.000 2.127 245 L HA -0.196 4.142 4.340 -0.003 0.000 0.211 245 L C 2.459 179.230 176.870 -0.166 0.000 1.089 245 L CA 1.153 55.845 54.840 -0.247 0.000 0.757 245 L CB -0.803 41.131 42.059 -0.208 0.000 0.899 245 L HN 0.338 nan 8.230 nan 0.000 0.434 246 A N -0.832 121.915 122.820 -0.123 0.000 2.119 246 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 246 A C 2.183 179.749 177.584 -0.030 0.000 1.153 246 A CA 1.347 53.351 52.037 -0.055 0.000 0.692 246 A CB -0.129 18.861 19.000 -0.016 0.000 0.799 246 A HN 0.179 nan 8.150 nan 0.000 0.458 247 K N -0.510 119.862 120.400 -0.047 0.000 2.412 247 K HA 0.290 4.608 4.320 -0.003 0.000 0.202 247 K C 1.061 177.611 176.600 -0.083 0.000 1.102 247 K CA 0.465 56.749 56.287 -0.005 0.000 1.027 247 K CB 0.070 32.618 32.500 0.082 0.000 0.931 247 K HN 0.577 nan 8.250 nan 0.000 0.557 248 I N -1.946 118.454 120.570 -0.283 0.000 4.018 248 I HA 0.199 4.367 4.170 -0.003 0.000 0.337 248 I C 1.137 177.136 176.117 -0.198 0.000 1.327 248 I CA 0.226 61.281 61.300 -0.408 0.000 1.100 248 I CB 0.328 37.902 38.000 -0.710 0.000 1.025 248 I HN -0.030 nan 8.210 nan 0.000 0.396 249 S N 1.822 117.448 115.700 -0.123 0.000 2.440 249 S HA -0.240 4.228 4.470 -0.003 0.000 0.240 249 S C 1.509 176.085 174.600 -0.040 0.000 1.014 249 S CA 1.530 59.683 58.200 -0.077 0.000 0.980 249 S CB -0.693 62.475 63.200 -0.054 0.000 0.775 249 S HN 0.769 nan 8.310 nan 0.000 0.499 250 D N -0.274 120.118 120.400 -0.013 0.000 2.350 250 D HA 0.032 4.670 4.640 -0.003 0.000 0.213 250 D C 0.558 176.875 176.300 0.029 0.000 1.031 250 D CA -0.007 54.004 54.000 0.018 0.000 0.861 250 D CB -0.296 40.534 40.800 0.049 0.000 0.926 250 D HN 0.300 nan 8.370 nan 0.000 0.520 251 Q N 1.384 121.191 119.800 0.011 0.000 2.443 251 Q HA 0.163 4.501 4.340 -0.003 0.000 0.232 251 Q C 0.837 176.842 176.000 0.007 0.000 1.026 251 Q CA 0.087 55.906 55.803 0.027 0.000 0.924 251 Q CB 0.612 29.344 28.738 -0.010 0.000 1.256 251 Q HN 0.328 nan 8.270 nan 0.000 0.519 252 T N -1.583 112.985 114.554 0.023 0.000 2.795 252 T HA 0.046 4.394 4.350 -0.003 0.000 0.314 252 T C 1.081 175.778 174.700 -0.006 0.000 1.069 252 T CA -0.505 61.602 62.100 0.013 0.000 1.071 252 T CB 0.636 69.519 68.868 0.024 0.000 0.988 252 T HN 0.360 nan 8.240 nan 0.000 0.543 253 E N 0.934 121.129 120.200 -0.009 0.000 2.106 253 E HA -0.058 4.290 4.350 -0.003 0.000 0.192 253 E C 2.475 179.066 176.600 -0.015 0.000 0.984 253 E CA 1.365 57.754 56.400 -0.019 0.000 0.806 253 E CB -0.865 28.826 29.700 -0.016 0.000 0.750 253 E HN 0.839 nan 8.360 nan 0.000 0.458 254 A N 1.403 124.221 122.820 -0.002 0.000 1.902 254 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 254 A C 2.166 179.754 177.584 0.007 0.000 1.181 254 A CA 1.907 53.946 52.037 0.005 0.000 0.623 254 A CB -0.427 18.581 19.000 0.014 0.000 0.818 254 A HN 0.181 nan 8.150 nan 0.000 0.443 255 E N 0.195 120.402 120.200 0.013 0.000 2.051 255 E HA -0.220 4.128 4.350 -0.003 0.000 0.192 255 E C 2.139 178.726 176.600 -0.023 0.000 0.991 255 E CA 1.984 58.396 56.400 0.021 0.000 0.799 255 E CB -0.391 29.335 29.700 0.044 0.000 0.748 255 E HN 0.714 nan 8.360 nan 0.000 0.449 256 Q N -0.071 119.695 119.800 -0.058 0.000 2.084 256 Q HA -0.175 4.163 4.340 -0.003 0.000 0.202 256 Q C 2.242 178.193 176.000 -0.081 0.000 0.978 256 Q CA 1.642 57.380 55.803 -0.109 0.000 0.844 256 Q CB -0.151 28.521 28.738 -0.111 0.000 0.898 256 Q HN 0.445 nan 8.270 nan 0.000 0.426 257 E N 0.346 120.519 120.200 -0.046 0.000 2.106 257 E HA -0.183 4.165 4.350 -0.003 0.000 0.192 257 E C 2.036 178.628 176.600 -0.014 0.000 0.984 257 E CA 0.561 56.942 56.400 -0.031 0.000 0.806 257 E CB -0.053 29.635 29.700 -0.019 0.000 0.750 257 E HN 0.199 nan 8.360 nan 0.000 0.458 258 R N 0.955 121.455 120.500 -0.000 0.000 2.075 258 R HA -0.108 4.230 4.340 -0.003 0.000 0.232 258 R C 2.272 178.591 176.300 0.032 0.000 1.126 258 R CA 0.996 57.110 56.100 0.024 0.000 0.963 258 R CB -0.123 30.203 30.300 0.043 0.000 0.858 258 R HN 0.120 nan 8.270 nan 0.000 0.435 259 I N 0.950 121.526 120.570 0.011 0.000 2.142 259 I HA -0.310 3.858 4.170 -0.003 0.000 0.240 259 I C 2.205 178.328 176.117 0.009 0.000 1.078 259 I CA 1.277 62.583 61.300 0.010 0.000 1.343 259 I CB -0.265 37.673 38.000 -0.103 0.000 1.046 259 I HN 0.216 nan 8.210 nan 0.000 0.405 260 L N 0.486 121.685 121.223 -0.040 0.000 2.141 260 L HA -0.163 4.175 4.340 -0.003 0.000 0.209 260 L C 2.811 179.707 176.870 0.044 0.000 1.094 260 L CA 1.052 55.882 54.840 -0.018 0.000 0.763 260 L CB -0.697 41.321 42.059 -0.067 0.000 0.908 260 L HN 0.254 nan 8.230 nan 0.000 0.437 261 A N -0.201 122.633 122.820 0.023 0.000 1.898 261 A HA -0.139 4.179 4.320 -0.003 0.000 0.216 261 A C 2.361 179.960 177.584 0.026 0.000 1.181 261 A CA 1.037 53.085 52.037 0.018 0.000 0.620 261 A CB -0.303 18.704 19.000 0.012 0.000 0.819 261 A HN 0.202 nan 8.150 nan 0.000 0.442 262 R N -1.715 118.816 120.500 0.052 0.000 2.115 262 R HA -0.099 4.239 4.340 -0.003 0.000 0.230 262 R C 1.914 178.248 176.300 0.056 0.000 1.111 262 R CA 1.399 57.533 56.100 0.056 0.000 0.976 262 R CB -0.956 29.400 30.300 0.093 0.000 0.870 262 R HN 0.743 nan 8.270 nan 0.000 0.445 263 Y N 2.248 122.529 120.300 -0.033 0.000 2.200 263 Y HA -0.137 4.412 4.550 -0.003 0.000 0.290 263 Y C 2.060 177.913 175.900 -0.078 0.000 1.137 263 Y CA 1.391 59.453 58.100 -0.063 0.000 1.163 263 Y CB 0.052 38.425 38.460 -0.145 0.000 0.988 263 Y HN -0.061 nan 8.280 nan 0.000 0.518 264 E N 0.652 120.790 120.200 -0.103 0.000 2.118 264 E HA -0.222 4.126 4.350 -0.003 0.000 0.195 264 E C 1.944 178.418 176.600 -0.211 0.000 0.992 264 E CA 1.712 58.013 56.400 -0.165 0.000 0.804 264 E CB -0.212 29.454 29.700 -0.056 0.000 0.741 264 E HN 0.710 nan 8.360 nan 0.000 0.458 265 E N 0.426 120.531 120.200 -0.158 0.000 2.152 265 E HA -0.093 4.255 4.350 -0.003 0.000 0.192 265 E C 2.048 178.519 176.600 -0.215 0.000 0.983 265 E CA 1.099 57.406 56.400 -0.155 0.000 0.818 265 E CB -0.047 29.600 29.700 -0.088 0.000 0.758 265 E HN 0.186 nan 8.360 nan 0.000 0.467 266 S N 1.214 116.764 115.700 -0.251 0.000 2.481 266 S HA -0.073 4.395 4.470 -0.003 0.000 0.231 266 S C 1.945 176.354 174.600 -0.318 0.000 0.996 266 S CA 0.573 58.621 58.200 -0.253 0.000 0.942 266 S CB -0.533 62.544 63.200 -0.206 0.000 0.768 266 S HN 0.436 nan 8.310 nan 0.000 0.520 267 I N -2.287 118.039 120.570 -0.406 0.000 3.928 267 I HA 0.388 4.556 4.170 -0.003 0.000 0.335 267 I C 1.552 177.533 176.117 -0.226 0.000 1.325 267 I CA -0.323 60.776 61.300 -0.336 0.000 1.107 267 I CB -0.339 37.410 38.000 -0.418 0.000 1.014 267 I HN 0.076 nan 8.210 nan 0.000 0.400 268 I N 0.902 121.324 120.570 -0.246 0.000 2.151 268 I HA -0.314 3.854 4.170 -0.003 0.000 0.243 268 I C 2.351 178.407 176.117 -0.103 0.000 1.080 268 I CA 1.966 63.145 61.300 -0.202 0.000 1.339 268 I CB -0.492 37.336 38.000 -0.287 0.000 1.039 268 I HN 0.243 nan 8.210 nan 0.000 0.409 269 Y N 0.670 120.884 120.300 -0.143 0.000 2.220 269 Y HA -0.136 4.412 4.550 -0.003 0.000 0.291 269 Y C 2.971 178.729 175.900 -0.236 0.000 1.129 269 Y CA 0.736 58.718 58.100 -0.198 0.000 1.161 269 Y CB -1.162 37.117 38.460 -0.303 0.000 0.997 269 Y HN 0.081 nan 8.280 nan 0.000 0.522 270 S N -0.006 115.655 115.700 -0.064 0.000 2.400 270 S HA -0.209 4.259 4.470 -0.003 0.000 0.232 270 S C 1.978 176.526 174.600 -0.086 0.000 1.025 270 S CA 1.204 59.338 58.200 -0.110 0.000 0.993 270 S CB -0.298 62.830 63.200 -0.120 0.000 0.808 270 S HN 0.431 nan 8.310 nan 0.000 0.478 271 R N 0.664 121.122 120.500 -0.070 0.000 2.241 271 R HA 0.066 4.404 4.340 -0.003 0.000 0.224 271 R C 1.757 178.032 176.300 -0.043 0.000 1.101 271 R CA 0.791 56.864 56.100 -0.045 0.000 0.995 271 R CB -0.087 30.194 30.300 -0.032 0.000 0.870 271 R HN 0.333 nan 8.270 nan 0.000 0.463 272 R N -0.604 119.860 120.500 -0.059 0.000 2.362 272 R HA 0.137 4.475 4.340 -0.003 0.000 0.227 272 R C 1.031 177.261 176.300 -0.116 0.000 0.905 272 R CA 0.019 56.066 56.100 -0.089 0.000 1.067 272 R CB 0.891 31.139 30.300 -0.087 0.000 1.078 272 R HN 0.016 nan 8.270 nan 0.000 0.516 273 V N -1.005 118.839 119.914 -0.116 0.000 3.029 273 V HA 0.364 4.482 4.120 -0.003 0.000 0.230 273 V C 0.896 176.935 176.094 -0.093 0.000 1.254 273 V CA 0.718 62.940 62.300 -0.131 0.000 1.276 273 V CB 0.815 32.508 31.823 -0.217 0.000 1.080 273 V HN 0.517 nan 8.190 nan 0.000 0.495 274 G N 1.033 109.781 108.800 -0.085 0.000 2.549 274 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.404 274 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.404 274 G C -0.717 174.155 174.900 -0.047 0.000 1.292 274 G CA -0.134 44.934 45.100 -0.053 0.000 0.935 274 G HN 0.378 nan 8.290 nan 0.000 0.512 275 N N 0.288 118.983 118.700 -0.007 0.000 2.468 275 N HA 0.304 5.042 4.740 -0.003 0.000 0.265 275 N C 1.206 176.668 175.510 -0.081 0.000 1.199 275 N CA -0.040 53.016 53.050 0.009 0.000 0.928 275 N CB 0.502 39.053 38.487 0.108 0.000 1.059 275 N HN 0.511 nan 8.380 nan 0.000 0.467 276 L N 4.403 125.624 121.223 -0.004 0.000 2.857 276 L HA 0.116 4.454 4.340 -0.003 0.000 0.249 276 L C 0.256 177.221 176.870 0.159 0.000 1.172 276 L CA -0.421 54.417 54.840 -0.003 0.000 0.980 276 L CB -0.328 41.742 42.059 0.018 0.000 1.299 276 L HN 0.479 nan 8.230 nan 0.000 0.535 277 Y N -0.279 120.134 120.300 0.187 0.000 2.817 277 Y HA -0.524 4.024 4.550 -0.003 0.000 0.471 277 Y C 2.561 178.566 175.900 0.175 0.000 1.142 277 Y CA 1.664 59.872 58.100 0.179 0.000 2.725 277 Y CB -1.980 36.539 38.460 0.098 0.000 1.169 277 Y HN 0.379 nan 8.280 nan 0.000 0.619 278 T N -1.720 113.018 114.554 0.306 0.000 2.849 278 T HA -0.046 4.302 4.350 -0.003 0.000 0.270 278 T C 1.799 176.652 174.700 0.256 0.000 1.066 278 T CA 1.841 64.055 62.100 0.190 0.000 1.130 278 T CB -1.018 67.913 68.868 0.104 0.000 0.864 278 T HN 0.823 nan 8.240 nan 0.000 0.481 279 G N 0.098 109.046 108.800 0.246 0.000 2.939 279 G HA2 0.162 4.120 3.960 -0.003 0.000 0.210 279 G HA3 0.162 4.120 3.960 -0.003 0.000 0.210 279 G C 1.605 176.655 174.900 0.251 0.000 1.160 279 G CA 0.360 45.608 45.100 0.247 0.000 0.770 279 G HN 0.520 nan 8.290 nan 0.000 0.543 280 S N 0.693 116.555 115.700 0.270 0.000 2.359 280 S HA -0.164 4.304 4.470 -0.003 0.000 0.224 280 S C 2.175 176.861 174.600 0.143 0.000 1.035 280 S CA 1.287 59.597 58.200 0.183 0.000 1.018 280 S CB -0.283 63.033 63.200 0.194 0.000 0.876 280 S HN 0.330 nan 8.310 nan 0.000 0.448 281 L N 0.965 122.308 121.223 0.201 0.000 2.012 281 L HA -0.101 4.237 4.340 -0.003 0.000 0.210 281 L C 1.831 178.595 176.870 -0.175 0.000 1.073 281 L CA 1.842 56.648 54.840 -0.056 0.000 0.748 281 L CB -0.968 40.913 42.059 -0.296 0.000 0.891 281 L HN 0.319 nan 8.230 nan 0.000 0.431 282 Y N -1.459 118.898 120.300 0.095 0.000 2.509 282 Y HA -0.074 4.474 4.550 -0.003 0.000 0.293 282 Y C 2.138 178.076 175.900 0.063 0.000 1.133 282 Y CA 0.790 58.939 58.100 0.081 0.000 1.283 282 Y CB -0.318 38.194 38.460 0.086 0.000 1.001 282 Y HN 0.281 nan 8.280 nan 0.000 0.555 283 L N -0.154 121.140 121.223 0.119 0.000 2.131 283 L HA 0.133 4.471 4.340 -0.003 0.000 0.206 283 L C 2.291 179.170 176.870 0.014 0.000 1.087 283 L CA 1.852 56.683 54.840 -0.014 0.000 0.767 283 L CB -1.042 40.916 42.059 -0.167 0.000 0.917 283 L HN 0.132 nan 8.230 nan 0.000 0.441 284 G N -0.147 108.649 108.800 -0.008 0.000 2.418 284 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.217 284 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.217 284 G C 1.555 176.447 174.900 -0.013 0.000 1.158 284 G CA 0.973 46.050 45.100 -0.038 0.000 0.771 284 G HN 0.409 nan 8.290 nan 0.000 0.545 285 L N 0.808 122.037 121.223 0.011 0.000 2.017 285 L HA 0.068 4.406 4.340 -0.003 0.000 0.208 285 L C 2.667 179.601 176.870 0.106 0.000 1.073 285 L CA 1.383 56.244 54.840 0.036 0.000 0.745 285 L CB -0.411 41.680 42.059 0.053 0.000 0.894 285 L HN 0.268 nan 8.230 nan 0.000 0.432 286 I N -1.187 119.489 120.570 0.177 0.000 2.226 286 I HA -0.309 3.859 4.170 -0.003 0.000 0.245 286 I C 2.680 178.959 176.117 0.271 0.000 1.100 286 I CA 1.509 62.981 61.300 0.286 0.000 1.374 286 I CB -0.575 37.652 38.000 0.378 0.000 1.057 286 I HN 0.370 nan 8.210 nan 0.000 0.413 287 S N 1.021 116.805 115.700 0.140 0.000 2.370 287 S HA -0.159 4.309 4.470 -0.003 0.000 0.226 287 S C 2.082 176.591 174.600 -0.151 0.000 1.033 287 S CA 1.328 59.395 58.200 -0.221 0.000 1.011 287 S CB -0.280 62.736 63.200 -0.307 0.000 0.852 287 S HN 0.314 nan 8.310 nan 0.000 0.457 288 L N 0.860 122.052 121.223 -0.050 0.000 1.994 288 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 288 L C 2.490 179.391 176.870 0.052 0.000 1.071 288 L CA 1.387 56.217 54.840 -0.017 0.000 0.745 288 L CB -0.557 41.502 42.059 0.000 0.000 0.892 288 L HN 0.367 nan 8.230 nan 0.000 0.431 289 L N -0.598 120.693 121.223 0.113 0.000 2.012 289 L HA -0.250 4.088 4.340 -0.003 0.000 0.210 289 L C 2.353 179.361 176.870 0.230 0.000 1.073 289 L CA 1.600 56.575 54.840 0.225 0.000 0.748 289 L CB -0.523 41.695 42.059 0.264 0.000 0.891 289 L HN 0.325 nan 8.230 nan 0.000 0.431 290 E N -0.766 119.545 120.200 0.185 0.000 2.385 290 E HA -0.039 4.309 4.350 -0.003 0.000 0.194 290 E C 1.377 178.013 176.600 0.060 0.000 1.013 290 E CA 0.277 56.776 56.400 0.165 0.000 0.866 290 E CB 0.154 30.042 29.700 0.312 0.000 0.832 290 E HN 0.490 nan 8.360 nan 0.000 0.500 291 N N 0.398 119.080 118.700 -0.031 0.000 2.348 291 N HA 0.082 4.820 4.740 -0.003 0.000 0.183 291 N C 0.053 175.541 175.510 -0.036 0.000 1.094 291 N CA 0.144 53.146 53.050 -0.080 0.000 0.885 291 N CB 0.795 39.149 38.487 -0.222 0.000 1.065 291 N HN -0.057 nan 8.380 nan 0.000 0.472 292 A N 1.473 124.291 122.820 -0.002 0.000 2.350 292 A HA 0.290 4.608 4.320 -0.003 0.000 0.293 292 A C 1.466 179.078 177.584 0.046 0.000 1.231 292 A CA -0.270 51.778 52.037 0.018 0.000 0.883 292 A CB 0.025 19.043 19.000 0.030 0.000 1.133 292 A HN 0.287 nan 8.150 nan 0.000 0.533 293 T N 0.044 114.615 114.554 0.029 0.000 2.821 293 T HA -0.137 4.211 4.350 -0.003 0.000 0.267 293 T C 1.472 176.201 174.700 0.049 0.000 1.046 293 T CA 2.173 64.293 62.100 0.034 0.000 1.139 293 T CB -0.543 68.336 68.868 0.018 0.000 0.871 293 T HN 0.443 nan 8.240 nan 0.000 0.454 294 T N 1.960 116.543 114.554 0.049 0.000 3.072 294 T HA 0.300 4.648 4.350 -0.003 0.000 0.266 294 T C 0.727 175.475 174.700 0.079 0.000 1.127 294 T CA 0.064 62.197 62.100 0.055 0.000 1.107 294 T CB -0.436 68.459 68.868 0.045 0.000 0.910 294 T HN 0.360 nan 8.240 nan 0.000 0.513 295 L N 2.293 123.578 121.223 0.103 0.000 2.439 295 L HA 0.275 4.612 4.340 -0.003 0.000 0.269 295 L C 0.534 177.522 176.870 0.197 0.000 1.179 295 L CA 0.011 54.931 54.840 0.132 0.000 0.828 295 L CB 0.485 42.626 42.059 0.138 0.000 1.106 295 L HN 0.213 nan 8.230 nan 0.000 0.467 296 T N -0.476 114.183 114.554 0.175 0.000 2.812 296 T HA 0.599 4.947 4.350 -0.003 0.000 0.294 296 T C -0.364 174.459 174.700 0.206 0.000 1.159 296 T CA -0.842 61.393 62.100 0.226 0.000 1.008 296 T CB 1.556 70.505 68.868 0.134 0.000 1.289 296 T HN 0.633 nan 8.240 nan 0.000 0.514 297 A N -0.175 122.799 122.820 0.256 0.000 2.498 297 A HA 0.553 4.871 4.320 -0.003 0.000 0.239 297 A C 1.606 179.242 177.584 0.087 0.000 1.068 297 A CA 0.631 52.777 52.037 0.183 0.000 0.766 297 A CB -1.161 17.956 19.000 0.195 0.000 1.003 297 A HN 2.223 nan 8.150 nan 0.000 0.497 298 G N 1.811 110.638 108.800 0.044 0.000 2.258 298 G HA2 -0.258 3.699 3.960 -0.003 0.000 0.233 298 G HA3 -0.258 3.699 3.960 -0.003 0.000 0.233 298 G C 0.297 175.205 174.900 0.013 0.000 1.006 298 G CA 0.291 45.408 45.100 0.029 0.000 0.620 298 G HN 0.941 nan 8.290 nan 0.000 0.511 299 N N 1.337 120.043 118.700 0.009 0.000 2.441 299 N HA 0.316 5.054 4.740 -0.003 0.000 0.251 299 N C -0.120 175.391 175.510 0.001 0.000 1.242 299 N CA 0.166 53.222 53.050 0.009 0.000 0.898 299 N CB 0.241 38.738 38.487 0.016 0.000 1.100 299 N HN 0.213 nan 8.380 nan 0.000 0.443 300 Q N 2.170 121.980 119.800 0.016 0.000 2.278 300 Q HA 0.389 4.727 4.340 -0.003 0.000 0.257 300 Q C -0.470 175.628 176.000 0.163 0.000 0.928 300 Q CA -0.307 55.517 55.803 0.036 0.000 0.932 300 Q CB 1.774 30.456 28.738 -0.092 0.000 1.221 300 Q HN 0.446 nan 8.270 nan 0.000 0.434 301 I N 1.496 122.159 120.570 0.156 0.000 2.378 301 I HA 0.406 4.574 4.170 -0.003 0.000 0.291 301 I C 0.639 176.803 176.117 0.079 0.000 0.992 301 I CA -0.558 60.822 61.300 0.133 0.000 1.154 301 I CB 1.334 39.329 38.000 -0.008 0.000 1.315 301 I HN 0.501 nan 8.210 nan 0.000 0.448 302 G N 6.507 115.285 108.800 -0.036 0.000 2.348 302 G HA2 0.642 4.600 3.960 -0.003 0.000 0.312 302 G HA3 0.642 4.600 3.960 -0.003 0.000 0.312 302 G C -0.962 173.520 174.900 -0.697 0.000 1.126 302 G CA -0.309 44.456 45.100 -0.558 0.000 0.865 302 G HN 0.382 nan 8.290 nan 0.000 0.474 303 L N 1.715 122.220 121.223 -1.197 0.000 2.362 303 L HA 0.498 4.836 4.340 -0.003 0.000 0.275 303 L C -0.860 175.480 176.870 -0.883 0.000 0.998 303 L CA -0.688 53.524 54.840 -1.048 0.000 0.820 303 L CB 2.117 43.346 42.059 -1.384 0.000 1.270 303 L HN 0.503 nan 8.230 nan 0.000 0.415 304 F N 2.668 122.268 119.950 -0.583 0.000 2.402 304 F HA 0.681 5.206 4.527 -0.003 0.000 0.355 304 F C -0.023 175.770 175.800 -0.012 0.000 1.123 304 F CA -0.368 57.528 58.000 -0.174 0.000 1.021 304 F CB 1.630 40.483 39.000 -0.245 0.000 1.160 304 F HN 0.407 nan 8.300 nan 0.000 0.451 305 S N 6.163 121.601 115.700 -0.435 0.000 2.475 305 S HA 0.611 5.079 4.470 -0.003 0.000 0.298 305 S C -1.718 172.577 174.600 -0.508 0.000 1.119 305 S CA -0.295 57.746 58.200 -0.265 0.000 1.085 305 S CB 0.686 63.993 63.200 0.177 0.000 1.028 305 S HN 0.672 nan 8.310 nan 0.000 0.489 306 Y N 1.972 121.986 120.300 -0.477 0.000 2.524 306 Y HA 0.658 5.206 4.550 -0.004 0.000 0.347 306 Y C -0.272 175.466 175.900 -0.271 0.000 1.005 306 Y CA -0.407 57.459 58.100 -0.391 0.000 1.025 306 Y CB 1.902 40.177 38.460 -0.308 0.000 1.275 306 Y HN 0.809 nan 8.280 nan 0.000 0.460 307 G N 2.639 110.919 108.800 -0.867 0.000 2.719 307 G HA2 0.467 4.425 3.960 -0.003 0.000 0.298 307 G HA3 0.467 4.425 3.960 -0.003 0.000 0.298 307 G C -1.422 172.981 174.900 -0.828 0.000 1.433 307 G CA -0.813 43.944 45.100 -0.571 0.000 1.034 307 G HN 0.662 nan 8.290 nan 0.000 0.517 308 S N -0.462 114.999 115.700 -0.398 0.000 2.576 308 S HA 0.520 4.988 4.470 -0.003 0.000 0.272 308 S C 1.476 176.003 174.600 -0.122 0.000 1.352 308 S CA 1.349 59.482 58.200 -0.112 0.000 1.021 308 S CB 1.176 64.473 63.200 0.163 0.000 0.887 308 S HN 2.019 nan 8.310 nan 0.000 0.542 309 G N 0.134 108.897 108.800 -0.061 0.000 2.699 309 G HA2 0.151 4.109 3.960 -0.003 0.000 0.198 309 G HA3 0.151 4.109 3.960 -0.003 0.000 0.198 309 G C -0.171 174.605 174.900 -0.206 0.000 1.033 309 G CA 0.021 45.023 45.100 -0.164 0.000 0.728 309 G HN 1.283 nan 8.290 nan 0.000 0.484 310 A N -0.513 122.208 122.820 -0.166 0.000 2.475 310 A HA 0.878 5.195 4.320 -0.003 0.000 0.301 310 A C -1.048 176.358 177.584 -0.296 0.000 1.059 310 A CA -0.149 51.740 52.037 -0.247 0.000 0.710 310 A CB 2.335 21.259 19.000 -0.127 0.000 1.288 310 A HN 1.303 nan 8.150 nan 0.000 0.408 311 V N 0.442 120.071 119.914 -0.476 0.000 2.735 311 V HA 0.871 4.989 4.120 -0.003 0.000 0.310 311 V C 0.192 175.927 176.094 -0.599 0.000 1.061 311 V CA -0.007 61.980 62.300 -0.522 0.000 0.913 311 V CB 1.619 33.033 31.823 -0.683 0.000 1.005 311 V HN 1.635 nan 8.190 nan 0.000 0.428 312 A N 3.355 125.941 122.820 -0.390 0.000 2.556 312 A HA 0.968 5.285 4.320 -0.003 0.000 0.294 312 A C -1.011 176.546 177.584 -0.045 0.000 1.091 312 A CA -0.577 51.356 52.037 -0.173 0.000 0.704 312 A CB 2.238 21.360 19.000 0.203 0.000 1.300 312 A HN 0.848 nan 8.150 nan 0.000 0.406 313 E N 0.112 120.388 120.200 0.127 0.000 2.354 313 E HA 0.517 4.865 4.350 -0.003 0.000 0.283 313 E C -2.258 174.638 176.600 0.492 0.000 0.938 313 E CA -0.415 56.174 56.400 0.314 0.000 0.777 313 E CB 1.641 31.555 29.700 0.357 0.000 1.222 313 E HN 0.586 nan 8.360 nan 0.000 0.423 314 F N 5.641 125.810 119.950 0.364 0.000 2.482 314 F HA 0.699 5.224 4.527 -0.003 0.000 0.331 314 F C -1.524 174.460 175.800 0.307 0.000 1.115 314 F CA -0.516 57.642 58.000 0.263 0.000 0.955 314 F CB 0.815 39.890 39.000 0.124 0.000 1.136 314 F HN 0.426 nan 8.300 nan 0.000 0.452 315 F N 1.313 120.898 119.950 -0.608 0.000 2.686 315 F HA 0.784 5.308 4.527 -0.004 0.000 0.311 315 F C -1.360 174.163 175.800 -0.461 0.000 1.128 315 F CA -1.122 56.687 58.000 -0.319 0.000 0.946 315 F CB 1.065 40.009 39.000 -0.093 0.000 1.336 315 F HN 0.262 nan 8.300 nan 0.000 0.457 316 T N 0.449 114.982 114.554 -0.034 0.000 2.918 316 T HA 0.821 5.169 4.350 -0.003 0.000 0.286 316 T C -0.292 174.456 174.700 0.081 0.000 1.026 316 T CA -0.574 61.519 62.100 -0.013 0.000 1.031 316 T CB 1.682 70.688 68.868 0.230 0.000 1.046 316 T HN 1.110 nan 8.240 nan 0.000 0.479 317 G N 0.515 109.338 108.800 0.039 0.000 2.620 317 G HA2 0.622 4.580 3.960 -0.003 0.000 0.301 317 G HA3 0.622 4.580 3.960 -0.003 0.000 0.301 317 G C -1.712 173.209 174.900 0.034 0.000 1.347 317 G CA -0.559 44.576 45.100 0.058 0.000 0.971 317 G HN 0.680 nan 8.290 nan 0.000 0.488 318 E N 1.402 121.617 120.200 0.025 0.000 2.199 318 E HA 0.426 4.774 4.350 -0.003 0.000 0.269 318 E C -0.330 176.245 176.600 -0.041 0.000 0.899 318 E CA -0.700 55.699 56.400 -0.002 0.000 0.772 318 E CB 1.442 31.150 29.700 0.013 0.000 1.155 318 E HN 0.357 nan 8.360 nan 0.000 0.408 319 L N 4.046 125.205 121.223 -0.106 0.000 2.462 319 L HA 0.134 4.472 4.340 -0.003 0.000 0.272 319 L C -0.167 176.664 176.870 -0.064 0.000 1.166 319 L CA -0.425 54.275 54.840 -0.233 0.000 0.880 319 L CB 0.702 42.476 42.059 -0.475 0.000 1.142 319 L HN 0.372 nan 8.230 nan 0.000 0.473 320 V N 3.429 123.349 119.914 0.011 0.000 2.649 320 V HA 0.241 4.359 4.120 -0.003 0.000 0.292 320 V C 0.840 177.069 176.094 0.225 0.000 1.055 320 V CA -0.732 61.633 62.300 0.109 0.000 1.023 320 V CB 1.410 33.294 31.823 0.102 0.000 0.992 320 V HN 0.908 nan 8.190 nan 0.000 0.480 321 A N 3.840 126.760 122.820 0.168 0.000 2.548 321 A HA 0.470 4.788 4.320 -0.003 0.000 0.247 321 A C 1.479 179.175 177.584 0.187 0.000 1.067 321 A CA 0.668 52.809 52.037 0.174 0.000 0.757 321 A CB -0.736 18.329 19.000 0.108 0.000 0.996 321 A HN 2.209 nan 8.150 nan 0.000 0.504 322 G N 1.520 110.423 108.800 0.173 0.000 2.157 322 G HA2 -0.340 3.617 3.960 -0.003 0.000 0.248 322 G HA3 -0.340 3.617 3.960 -0.003 0.000 0.248 322 G C 0.632 175.642 174.900 0.183 0.000 0.979 322 G CA 1.057 46.232 45.100 0.126 0.000 0.650 322 G HN 2.007 nan 8.290 nan 0.000 0.529 323 Y N -0.111 120.286 120.300 0.160 0.000 2.256 323 Y HA -0.001 4.547 4.550 -0.003 0.000 0.288 323 Y C 2.365 178.351 175.900 0.143 0.000 1.155 323 Y CA 1.952 60.164 58.100 0.186 0.000 1.203 323 Y CB -0.481 38.053 38.460 0.124 0.000 0.980 323 Y HN 0.404 nan 8.280 nan 0.000 0.530 324 Q N 0.702 120.016 119.800 -0.809 0.000 2.364 324 Q HA -0.141 4.197 4.340 -0.003 0.000 0.209 324 Q C 0.782 176.620 176.000 -0.270 0.000 0.977 324 Q CA 1.487 56.931 55.803 -0.599 0.000 0.885 324 Q CB -0.433 27.945 28.738 -0.599 0.000 0.941 324 Q HN 0.769 nan 8.270 nan 0.000 0.464 325 N N -0.538 118.006 118.700 -0.260 0.000 2.280 325 N HA 0.003 4.741 4.740 -0.003 0.000 0.192 325 N C -0.020 175.137 175.510 -0.587 0.000 1.109 325 N CA 0.111 52.930 53.050 -0.384 0.000 0.855 325 N CB 0.545 38.768 38.487 -0.441 0.000 0.974 325 N HN 0.203 nan 8.380 nan 0.000 0.482 326 H N -0.065 119.005 119.070 -0.000 0.000 2.549 326 H HA 0.266 4.819 4.556 -0.004 0.000 0.253 326 H C -0.108 175.251 175.328 0.051 0.000 1.170 326 H CA -0.152 55.915 56.048 0.031 0.000 0.943 326 H CB 0.713 30.510 29.762 0.059 0.000 1.849 326 H HN 0.084 nan 8.280 nan 0.000 0.603 327 L N 0.190 121.460 121.223 0.079 0.000 2.578 327 L HA 0.360 4.698 4.340 -0.003 0.000 0.259 327 L C 0.775 177.639 176.870 -0.010 0.000 1.082 327 L CA -0.720 54.175 54.840 0.091 0.000 0.843 327 L CB 0.918 43.045 42.059 0.114 0.000 1.535 327 L HN 0.012 nan 8.230 nan 0.000 0.510 328 Q N 0.010 119.759 119.800 -0.085 0.000 2.139 328 Q HA 0.104 4.442 4.340 -0.003 0.000 0.301 328 Q C 0.600 176.360 176.000 -0.400 0.000 0.874 328 Q CA -0.081 55.513 55.803 -0.347 0.000 1.116 328 Q CB 1.255 29.589 28.738 -0.672 0.000 1.278 328 Q HN 0.525 nan 8.270 nan 0.000 0.426 329 K N 1.662 122.019 120.400 -0.072 0.000 2.044 329 K HA -0.242 4.076 4.320 -0.003 0.000 0.210 329 K C 1.754 178.358 176.600 0.007 0.000 1.049 329 K CA 1.946 58.277 56.287 0.073 0.000 0.927 329 K CB 0.294 32.862 32.500 0.113 0.000 0.713 329 K HN 0.278 nan 8.250 nan 0.000 0.443 330 E N -0.558 119.613 120.200 -0.048 0.000 2.051 330 E HA -0.176 4.172 4.350 -0.003 0.000 0.192 330 E C 1.622 178.173 176.600 -0.082 0.000 0.991 330 E CA 1.876 58.249 56.400 -0.045 0.000 0.799 330 E CB -0.029 29.641 29.700 -0.048 0.000 0.748 330 E HN 0.294 nan 8.360 nan 0.000 0.449 331 T N -0.334 114.120 114.554 -0.168 0.000 2.708 331 T HA -0.156 4.192 4.350 -0.003 0.000 0.266 331 T C 1.432 176.019 174.700 -0.188 0.000 1.037 331 T CA 1.711 63.696 62.100 -0.193 0.000 1.146 331 T CB -0.474 68.230 68.868 -0.274 0.000 0.865 331 T HN 0.423 nan 8.240 nan 0.000 0.435 332 H N -0.118 118.802 119.070 -0.250 0.000 2.357 332 H HA 0.030 4.584 4.556 -0.004 0.000 0.301 332 H C 2.186 177.384 175.328 -0.216 0.000 1.082 332 H CA 0.676 56.464 56.048 -0.434 0.000 1.342 332 H CB -0.091 29.385 29.762 -0.477 0.000 1.389 332 H HN 0.067 nan 8.280 nan 0.000 0.511 333 L N 0.893 122.147 121.223 0.051 0.000 2.083 333 L HA -0.084 4.253 4.340 -0.003 0.000 0.209 333 L C 2.448 179.323 176.870 0.008 0.000 1.083 333 L CA 1.594 56.474 54.840 0.066 0.000 0.752 333 L CB -0.830 41.286 42.059 0.096 0.000 0.899 333 L HN 0.243 nan 8.230 nan 0.000 0.433 334 A N -1.187 121.622 122.820 -0.018 0.000 1.898 334 A HA -0.178 4.140 4.320 -0.003 0.000 0.216 334 A C 2.210 179.768 177.584 -0.045 0.000 1.181 334 A CA 1.627 53.648 52.037 -0.027 0.000 0.620 334 A CB -0.832 18.150 19.000 -0.030 0.000 0.819 334 A HN 0.385 nan 8.150 nan 0.000 0.442 335 L N -0.310 120.869 121.223 -0.074 0.000 2.042 335 L HA -0.121 4.217 4.340 -0.003 0.000 0.210 335 L C 2.333 179.139 176.870 -0.108 0.000 1.076 335 L CA 1.619 56.391 54.840 -0.114 0.000 0.749 335 L CB -0.394 41.550 42.059 -0.191 0.000 0.893 335 L HN 0.419 nan 8.230 nan 0.000 0.432 336 L N -1.395 119.784 121.223 -0.074 0.000 2.068 336 L HA -0.124 4.214 4.340 -0.003 0.000 0.204 336 L C 2.085 178.895 176.870 -0.101 0.000 1.076 336 L CA 0.941 55.730 54.840 -0.086 0.000 0.753 336 L CB -0.693 41.336 42.059 -0.050 0.000 0.910 336 L HN 0.179 nan 8.230 nan 0.000 0.439 337 D N 0.020 120.387 120.400 -0.056 0.000 2.219 337 D HA -0.128 4.510 4.640 -0.003 0.000 0.205 337 D C 1.427 177.720 176.300 -0.012 0.000 0.970 337 D CA 0.922 54.899 54.000 -0.038 0.000 0.851 337 D CB -0.230 40.563 40.800 -0.011 0.000 0.943 337 D HN 0.240 nan 8.370 nan 0.000 0.488 338 N N 0.559 119.250 118.700 -0.015 0.000 2.322 338 N HA 0.042 4.780 4.740 -0.003 0.000 0.194 338 N C 0.118 175.637 175.510 0.017 0.000 1.126 338 N CA 0.019 53.072 53.050 0.004 0.000 0.845 338 N CB 0.470 38.952 38.487 -0.008 0.000 0.976 338 N HN 0.198 nan 8.380 nan 0.000 0.475 339 R N 0.201 120.723 120.500 0.036 0.000 2.641 339 R HA 0.215 4.553 4.340 -0.003 0.000 0.269 339 R C 0.043 176.474 176.300 0.218 0.000 1.074 339 R CA 0.246 56.401 56.100 0.092 0.000 1.133 339 R CB 0.378 30.780 30.300 0.171 0.000 1.029 339 R HN -0.102 nan 8.270 nan 0.000 0.488 340 T N 1.874 116.510 114.554 0.138 0.000 2.771 340 T HA 0.057 4.405 4.350 -0.003 0.000 0.291 340 T C -0.054 174.663 174.700 0.029 0.000 0.954 340 T CA -0.440 61.744 62.100 0.140 0.000 1.045 340 T CB 0.905 69.882 68.868 0.181 0.000 0.917 340 T HN 0.430 nan 8.240 nan 0.000 0.484 341 E N 3.697 123.785 120.200 -0.187 0.000 2.290 341 E HA 0.264 4.612 4.350 -0.003 0.000 0.277 341 E C -0.695 175.742 176.600 -0.272 0.000 1.035 341 E CA -0.399 55.610 56.400 -0.651 0.000 0.873 341 E CB 0.477 29.866 29.700 -0.519 0.000 1.029 341 E HN 0.501 nan 8.360 nan 0.000 0.419 342 L N 3.242 124.308 121.223 -0.261 0.000 2.343 342 L HA 0.292 4.630 4.340 -0.003 0.000 0.275 342 L C 0.608 177.433 176.870 -0.076 0.000 1.056 342 L CA -0.777 54.008 54.840 -0.092 0.000 0.804 342 L CB 1.625 43.671 42.059 -0.021 0.000 1.203 342 L HN 0.604 nan 8.230 nan 0.000 0.440 343 S N 1.251 116.938 115.700 -0.021 0.000 2.624 343 S HA 0.273 4.741 4.470 -0.003 0.000 0.263 343 S C 1.201 175.830 174.600 0.049 0.000 1.287 343 S CA -0.793 57.407 58.200 -0.001 0.000 0.990 343 S CB 1.044 64.248 63.200 0.007 0.000 0.950 343 S HN 0.442 nan 8.310 nan 0.000 0.561 344 I N 0.924 121.529 120.570 0.059 0.000 2.394 344 I HA -0.105 4.063 4.170 -0.003 0.000 0.251 344 I C 2.744 178.953 176.117 0.153 0.000 1.136 344 I CA 1.530 62.914 61.300 0.139 0.000 1.425 344 I CB -2.306 35.751 38.000 0.095 0.000 1.079 344 I HN 0.857 nan 8.210 nan 0.000 0.425 345 A N 0.799 123.663 122.820 0.072 0.000 1.873 345 A HA -0.190 4.128 4.320 -0.003 0.000 0.215 345 A C 2.250 179.851 177.584 0.029 0.000 1.186 345 A CA 1.422 53.481 52.037 0.038 0.000 0.616 345 A CB -0.553 18.459 19.000 0.019 0.000 0.823 345 A HN 0.462 nan 8.150 nan 0.000 0.442 346 E N -1.482 118.740 120.200 0.036 0.000 2.077 346 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 346 E C 1.891 178.513 176.600 0.036 0.000 0.989 346 E CA 1.468 57.876 56.400 0.012 0.000 0.800 346 E CB -0.386 29.310 29.700 -0.006 0.000 0.746 346 E HN 0.808 nan 8.360 nan 0.000 0.452 347 Y N 2.298 122.582 120.300 -0.028 0.000 2.097 347 Y HA -0.225 4.322 4.550 -0.004 0.000 0.282 347 Y C 1.833 177.767 175.900 0.058 0.000 1.152 347 Y CA 1.843 59.947 58.100 0.007 0.000 1.136 347 Y CB -0.229 38.229 38.460 -0.003 0.000 0.975 347 Y HN -0.046 nan 8.280 nan 0.000 0.498 348 E N 0.296 120.292 120.200 -0.341 0.000 2.153 348 E HA -0.188 4.160 4.350 -0.003 0.000 0.194 348 E C 2.357 178.862 176.600 -0.159 0.000 0.988 348 E CA 0.932 57.089 56.400 -0.404 0.000 0.811 348 E CB -0.321 29.259 29.700 -0.199 0.000 0.746 348 E HN 0.622 nan 8.360 nan 0.000 0.466 349 A N 1.451 124.221 122.820 -0.084 0.000 1.873 349 A HA -0.156 4.162 4.320 -0.003 0.000 0.215 349 A C 2.137 179.702 177.584 -0.031 0.000 1.186 349 A CA 1.251 53.264 52.037 -0.040 0.000 0.616 349 A CB -0.444 18.537 19.000 -0.031 0.000 0.823 349 A HN 0.208 nan 8.150 nan 0.000 0.442 350 M N -1.878 117.697 119.600 -0.042 0.000 2.117 350 M HA -0.090 4.388 4.480 -0.003 0.000 0.262 350 M C 2.006 178.308 176.300 0.003 0.000 1.065 350 M CA 1.969 57.250 55.300 -0.032 0.000 1.114 350 M CB -0.227 32.341 32.600 -0.052 0.000 1.361 350 M HN 0.455 nan 8.290 nan 0.000 0.408 351 F N 0.839 120.681 119.950 -0.180 0.000 2.134 351 F HA -0.091 4.434 4.527 -0.003 0.000 0.299 351 F C 2.151 177.910 175.800 -0.069 0.000 1.097 351 F CA 1.734 59.640 58.000 -0.156 0.000 1.264 351 F CB -0.456 38.289 39.000 -0.425 0.000 1.001 351 F HN 0.173 nan 8.300 nan 0.000 0.479 352 A N -0.437 122.497 122.820 0.190 0.000 2.119 352 A HA -0.062 4.256 4.320 -0.003 0.000 0.216 352 A C 1.125 178.728 177.584 0.032 0.000 1.152 352 A CA 0.225 52.351 52.037 0.147 0.000 0.708 352 A CB -0.860 18.211 19.000 0.119 0.000 0.805 352 A HN 0.490 nan 8.150 nan 0.000 0.460 353 E N 1.300 121.495 120.200 -0.007 0.000 2.414 353 E HA 0.214 4.562 4.350 -0.003 0.000 0.263 353 E C -0.084 176.489 176.600 -0.044 0.000 1.000 353 E CA 0.462 56.849 56.400 -0.023 0.000 0.914 353 E CB 0.432 30.117 29.700 -0.026 0.000 0.948 353 E HN 0.427 nan 8.360 nan 0.000 0.444 354 T N 1.903 116.436 114.554 -0.036 0.000 2.912 354 T HA 0.476 4.824 4.350 -0.003 0.000 0.288 354 T C -0.584 174.089 174.700 -0.044 0.000 1.030 354 T CA -1.048 61.022 62.100 -0.049 0.000 1.020 354 T CB 1.254 70.097 68.868 -0.042 0.000 1.056 354 T HN 0.330 nan 8.240 nan 0.000 0.480 355 L N 2.280 123.472 121.223 -0.050 0.000 2.276 355 L HA 0.471 4.809 4.340 -0.003 0.000 0.286 355 L C -0.582 176.263 176.870 -0.042 0.000 1.024 355 L CA -0.240 54.574 54.840 -0.044 0.000 0.826 355 L CB 0.946 42.977 42.059 -0.047 0.000 1.211 355 L HN 0.764 nan 8.230 nan 0.000 0.422 356 D N 2.882 123.261 120.400 -0.036 0.000 2.456 356 D HA 0.071 4.709 4.640 -0.003 0.000 0.219 356 D C 1.233 177.513 176.300 -0.033 0.000 1.126 356 D CA 0.254 54.235 54.000 -0.032 0.000 0.890 356 D CB 1.361 42.145 40.800 -0.026 0.000 1.025 356 D HN 0.770 nan 8.370 nan 0.000 0.511 357 T N 0.536 115.070 114.554 -0.034 0.000 2.849 357 T HA -0.199 4.149 4.350 -0.003 0.000 0.270 357 T C 0.994 175.676 174.700 -0.029 0.000 1.066 357 T CA 0.873 62.952 62.100 -0.034 0.000 1.130 357 T CB 0.016 68.865 68.868 -0.031 0.000 0.864 357 T HN 0.146 nan 8.240 nan 0.000 0.481 358 D N 0.931 121.316 120.400 -0.024 0.000 2.378 358 D HA 0.213 4.851 4.640 -0.003 0.000 0.227 358 D C 0.184 176.472 176.300 -0.020 0.000 1.012 358 D CA 0.420 54.408 54.000 -0.020 0.000 0.905 358 D CB -0.219 40.571 40.800 -0.017 0.000 0.895 358 D HN 0.551 nan 8.370 nan 0.000 0.532 359 I N 0.995 121.551 120.570 -0.024 0.000 2.389 359 I HA 0.148 4.316 4.170 -0.003 0.000 0.288 359 I C -0.208 175.893 176.117 -0.027 0.000 0.999 359 I CA -1.030 60.257 61.300 -0.023 0.000 1.129 359 I CB 1.678 39.665 38.000 -0.022 0.000 1.288 359 I HN -0.331 nan 8.210 nan 0.000 0.444 360 D N 6.852 127.238 120.400 -0.025 0.000 2.414 360 D HA 0.269 4.907 4.640 -0.003 0.000 0.242 360 D C -0.164 176.119 176.300 -0.028 0.000 1.129 360 D CA 0.421 54.404 54.000 -0.028 0.000 0.885 360 D CB 0.840 41.626 40.800 -0.023 0.000 1.198 360 D HN 0.586 nan 8.370 nan 0.000 0.437 361 Q N -1.080 118.700 119.800 -0.034 0.000 2.829 361 Q HA 0.455 4.793 4.340 -0.003 0.000 0.296 361 Q C -1.545 174.432 176.000 -0.038 0.000 0.893 361 Q CA -1.053 54.730 55.803 -0.032 0.000 0.772 361 Q CB 0.752 29.472 28.738 -0.031 0.000 1.489 361 Q HN 0.364 nan 8.270 nan 0.000 0.420 362 T N -0.535 114.000 114.554 -0.033 0.000 2.885 362 T HA 0.787 5.135 4.350 -0.003 0.000 0.285 362 T C -0.765 173.917 174.700 -0.030 0.000 1.019 362 T CA -0.690 61.389 62.100 -0.035 0.000 1.010 362 T CB 1.214 70.067 68.868 -0.026 0.000 1.022 362 T HN 0.373 nan 8.240 nan 0.000 0.466 363 L N 1.718 122.921 121.223 -0.033 0.000 2.354 363 L HA 0.566 4.904 4.340 -0.003 0.000 0.269 363 L C -0.266 176.599 176.870 -0.008 0.000 1.005 363 L CA -0.686 54.141 54.840 -0.021 0.000 0.819 363 L CB 2.112 44.154 42.059 -0.028 0.000 1.311 363 L HN 0.656 nan 8.230 nan 0.000 0.423 364 E N 2.211 122.415 120.200 0.006 0.000 2.102 364 E HA 0.403 4.751 4.350 -0.003 0.000 0.263 364 E C -1.363 175.259 176.600 0.038 0.000 0.894 364 E CA -0.330 56.080 56.400 0.017 0.000 0.746 364 E CB 1.845 31.555 29.700 0.017 0.000 1.129 364 E HN 0.359 nan 8.360 nan 0.000 0.416 365 D N 1.998 122.424 120.400 0.044 0.000 2.936 365 D HA 0.112 4.750 4.640 -0.003 0.000 0.238 365 D C 0.403 176.741 176.300 0.063 0.000 1.248 365 D CA -0.338 53.707 54.000 0.074 0.000 0.903 365 D CB 1.291 42.148 40.800 0.095 0.000 1.544 365 D HN 0.187 nan 8.370 nan 0.000 0.543 366 E N 1.485 121.726 120.200 0.069 0.000 2.268 366 E HA -0.106 4.242 4.350 -0.003 0.000 0.195 366 E C 0.874 177.499 176.600 0.042 0.000 0.995 366 E CA 0.196 56.624 56.400 0.046 0.000 0.836 366 E CB 0.291 30.019 29.700 0.047 0.000 0.763 366 E HN 0.266 nan 8.360 nan 0.000 0.491 367 L N 2.206 123.475 121.223 0.077 0.000 2.540 367 L HA -0.028 4.310 4.340 -0.003 0.000 0.276 367 L C 0.269 177.156 176.870 0.029 0.000 1.212 367 L CA 0.620 55.515 54.840 0.091 0.000 0.893 367 L CB 0.338 42.506 42.059 0.182 0.000 1.138 367 L HN -0.208 nan 8.230 nan 0.000 0.491 368 K N 4.298 124.669 120.400 -0.048 0.000 2.382 368 K HA -0.004 4.314 4.320 -0.003 0.000 0.275 368 K C -0.408 176.093 176.600 -0.164 0.000 1.009 368 K CA 0.078 56.221 56.287 -0.240 0.000 0.970 368 K CB 0.135 32.396 32.500 -0.399 0.000 0.934 368 K HN 0.621 nan 8.250 nan 0.000 0.479 369 Y N -0.557 119.747 120.300 0.006 0.000 4.841 369 Y HA -0.326 4.225 4.550 0.001 0.000 0.242 369 Y C 0.441 176.416 175.900 0.125 0.000 1.002 369 Y CA 0.862 58.972 58.100 0.017 0.000 2.011 369 Y CB -2.771 35.613 38.460 -0.126 0.000 1.554 369 Y HN 0.639 nan 8.280 nan 0.000 0.618 370 S N -0.037 115.788 115.700 0.209 0.000 2.624 370 S HA 0.601 5.069 4.470 -0.003 0.000 0.263 370 S C 0.369 175.083 174.600 0.191 0.000 1.287 370 S CA -0.895 57.418 58.200 0.188 0.000 0.990 370 S CB 1.422 64.696 63.200 0.123 0.000 0.950 370 S HN 0.246 nan 8.310 nan 0.000 0.561 371 I N 2.252 122.864 120.570 0.070 0.000 2.533 371 I HA 0.041 4.209 4.170 -0.003 0.000 0.284 371 I C 1.313 177.366 176.117 -0.108 0.000 1.109 371 I CA -0.141 61.063 61.300 -0.160 0.000 1.412 371 I CB 0.922 38.817 38.000 -0.176 0.000 1.396 371 I HN 0.936 nan 8.210 nan 0.000 0.543 372 S N 4.176 119.787 115.700 -0.149 0.000 2.497 372 S HA 0.555 5.023 4.470 -0.003 0.000 0.218 372 S C 0.475 175.021 174.600 -0.090 0.000 1.023 372 S CA 0.115 58.266 58.200 -0.082 0.000 0.913 372 S CB 0.578 63.746 63.200 -0.053 0.000 0.800 372 S HN 0.784 nan 8.310 nan 0.000 0.505 373 A N 0.646 123.386 122.820 -0.134 0.000 2.586 373 A HA 0.661 4.979 4.320 -0.003 0.000 0.291 373 A C -1.973 175.534 177.584 -0.129 0.000 1.062 373 A CA -0.742 51.232 52.037 -0.105 0.000 0.666 373 A CB 0.628 19.582 19.000 -0.077 0.000 1.281 373 A HN 0.202 nan 8.150 nan 0.000 0.421 374 I N 1.362 121.876 120.570 -0.092 0.000 2.478 374 I HA 0.390 4.558 4.170 -0.003 0.000 0.287 374 I C -1.007 175.074 176.117 -0.059 0.000 1.042 374 I CA -0.508 60.741 61.300 -0.085 0.000 1.067 374 I CB 1.362 39.318 38.000 -0.074 0.000 1.233 374 I HN 0.730 nan 8.210 nan 0.000 0.431 375 N N 5.071 123.739 118.700 -0.053 0.000 2.461 375 N HA 0.293 5.031 4.740 -0.003 0.000 0.284 375 N C 0.127 175.619 175.510 -0.030 0.000 1.049 375 N CA -0.584 52.444 53.050 -0.037 0.000 0.889 375 N CB 1.369 39.836 38.487 -0.033 0.000 1.365 375 N HN 0.628 nan 8.380 nan 0.000 0.499 376 N N 2.303 120.988 118.700 -0.024 0.000 2.727 376 N HA -0.313 4.425 4.740 -0.003 0.000 0.249 376 N C -0.180 175.318 175.510 -0.020 0.000 1.048 376 N CA 0.987 54.025 53.050 -0.019 0.000 0.714 376 N CB -0.639 37.839 38.487 -0.015 0.000 0.959 376 N HN 0.965 nan 8.380 nan 0.000 0.544 377 T N -6.430 108.109 114.554 -0.026 0.000 7.013 377 T HA -0.236 4.111 4.350 -0.003 0.000 0.288 377 T C 0.074 174.755 174.700 -0.031 0.000 2.146 377 T CA 1.283 63.367 62.100 -0.027 0.000 3.498 377 T CB -1.852 67.005 68.868 -0.017 0.000 1.517 377 T HN 0.228 nan 8.240 nan 0.000 1.113 378 V N 3.072 122.966 119.914 -0.033 0.000 2.488 378 V HA 0.462 4.580 4.120 -0.003 0.000 0.277 378 V C 1.086 177.136 176.094 -0.074 0.000 1.046 378 V CA -0.539 61.740 62.300 -0.035 0.000 0.986 378 V CB 0.963 32.772 31.823 -0.022 0.000 0.989 378 V HN 0.458 nan 8.190 nan 0.000 0.475 379 R N 2.957 123.398 120.500 -0.099 0.000 2.357 379 R HA 0.553 4.891 4.340 -0.003 0.000 0.296 379 R C -0.250 175.851 176.300 -0.332 0.000 1.052 379 R CA -0.237 55.712 56.100 -0.252 0.000 0.988 379 R CB 1.137 31.242 30.300 -0.325 0.000 1.025 379 R HN 0.666 nan 8.270 nan 0.000 0.469 380 S N 1.573 117.025 115.700 -0.413 0.000 2.537 380 S HA 0.498 4.966 4.470 -0.003 0.000 0.301 380 S C -1.279 173.015 174.600 -0.511 0.000 1.092 380 S CA -0.618 57.407 58.200 -0.291 0.000 1.048 380 S CB 0.827 63.948 63.200 -0.132 0.000 1.053 380 S HN 0.342 nan 8.310 nan 0.000 0.501 381 Y N 0.862 121.173 120.300 0.018 0.000 2.446 381 Y HA 0.457 5.004 4.550 -0.005 0.000 0.345 381 Y C 0.600 176.514 175.900 0.024 0.000 0.984 381 Y CA -1.010 57.112 58.100 0.037 0.000 1.058 381 Y CB 1.081 39.593 38.460 0.086 0.000 1.220 381 Y HN 0.412 nan 8.280 nan 0.000 0.455 382 R N 3.474 124.054 120.500 0.133 0.000 2.347 382 R HA 0.271 4.609 4.340 -0.003 0.000 0.304 382 R C -0.447 175.811 176.300 -0.069 0.000 1.072 382 R CA -0.166 55.947 56.100 0.022 0.000 0.980 382 R CB 0.172 30.467 30.300 -0.008 0.000 0.986 382 R HN 0.843 nan 8.270 nan 0.000 0.448 383 N N 0.000 118.643 118.700 -0.095 0.000 1.763 383 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 383 N CA 0.000 52.928 53.050 -0.204 0.000 0.885 383 N CB 0.000 38.431 38.487 -0.094 0.000 1.341 383 N HN 0.000 nan 8.380 nan 0.000 0.667