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 2nzy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFQPLLDAYV ESASIEKMAS KSPPPLKIAV ANWWGDEEIK EFKNSVLYFI DATA SEQUENCE LSQRYTITLH QNPNEFSDLV FGNPXXXXXX XXXXQNAKRV FYTGENESPN DATA SEQUENCE FNLFDYAIGF DELDFNDRYL RMPLYYDRLH HKAESVNDTT APYKLKDNSL DATA SEQUENCE YALKKPSHCF KEKHPNLCAV VNDESDPLKR GFASFVASNP NAPIRNAFYD DATA SEQUENCE ALNSIEPVTG GGSVRNTLGY NVKNKNEFLS QYKFNLCFEN TQGYGYVTEK DATA SEQUENCE IIDAYFSHTI PIYWGSPSVA KDFNPKSFVN VHDFKNFDEA IDYIKYLHTH DATA SEQUENCE KNAYLDMLYE NPLNTLDGKA YFYQNLSFKK ILAFFKTILE NDTIYHDN 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 0.000 176.437 176.300 0.228 0.000 1.140 1 M CA 0.000 55.482 55.300 0.303 0.000 0.988 1 M CB 0.000 32.746 32.600 0.244 0.000 1.302 2 F N 1.283 121.315 119.950 0.137 0.000 2.234 2 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 2 F C 1.860 177.568 175.800 -0.155 0.000 1.087 2 F CA 2.307 60.253 58.000 -0.090 0.000 1.340 2 F CB 0.148 38.908 39.000 -0.399 0.000 1.031 2 F HN 0.778 nan 8.300 nan 0.000 0.500 3 Q N 1.021 120.777 119.800 -0.073 0.000 2.045 3 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 3 Q C -0.715 175.141 176.000 -0.240 0.000 0.991 3 Q CA 2.659 58.382 55.803 -0.135 0.000 0.851 3 Q CB -1.654 27.136 28.738 0.087 0.000 0.911 3 Q HN 0.218 nan 8.270 nan 0.000 0.418 4 P HA -0.135 nan 4.420 nan 0.000 0.218 4 P C 1.165 178.309 177.300 -0.260 0.000 1.149 4 P CA 0.836 63.832 63.100 -0.172 0.000 0.817 4 P CB -0.138 31.485 31.700 -0.127 0.000 0.785 5 L N -0.664 120.327 121.223 -0.387 0.000 2.056 5 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 5 L C 2.099 178.736 176.870 -0.387 0.000 1.078 5 L CA 1.742 56.341 54.840 -0.402 0.000 0.749 5 L CB -1.706 40.079 42.059 -0.457 0.000 0.901 5 L HN -0.128 nan 8.230 nan 0.000 0.433 6 L N -0.309 120.480 121.223 -0.722 0.000 2.093 6 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 6 L C 2.079 178.873 176.870 -0.127 0.000 1.085 6 L CA 1.754 56.325 54.840 -0.449 0.000 0.755 6 L CB -0.953 40.782 42.059 -0.540 0.000 0.904 6 L HN 0.308 nan 8.230 nan 0.000 0.435 7 D N 0.039 120.350 120.400 -0.149 0.000 2.104 7 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 7 D C 2.173 178.460 176.300 -0.021 0.000 0.994 7 D CA 1.675 55.635 54.000 -0.067 0.000 0.830 7 D CB -0.245 40.511 40.800 -0.074 0.000 0.959 7 D HN 0.498 nan 8.370 nan 0.000 0.452 8 A N 0.152 122.953 122.820 -0.032 0.000 1.898 8 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 8 A C 2.191 179.955 177.584 0.299 0.000 1.181 8 A CA 1.211 53.266 52.037 0.031 0.000 0.620 8 A CB -0.985 17.896 19.000 -0.198 0.000 0.819 8 A HN 0.307 nan 8.150 nan 0.000 0.442 9 Y N 0.791 121.267 120.300 0.293 0.000 2.097 9 Y HA -0.208 4.342 4.550 -0.000 0.000 0.282 9 Y C 2.358 178.306 175.900 0.080 0.000 1.152 9 Y CA 1.991 60.277 58.100 0.311 0.000 1.136 9 Y CB -0.610 37.913 38.460 0.105 0.000 0.975 9 Y HN 0.052 nan 8.280 nan 0.000 0.498 10 V N 0.863 120.711 119.914 -0.110 0.000 2.324 10 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 10 V C 2.418 178.410 176.094 -0.171 0.000 1.060 10 V CA 2.282 64.488 62.300 -0.156 0.000 1.042 10 V CB -0.604 31.217 31.823 -0.004 0.000 0.650 10 V HN 0.411 nan 8.190 nan 0.000 0.450 11 E N 0.577 120.731 120.200 -0.077 0.000 2.077 11 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 11 E C 2.489 179.039 176.600 -0.084 0.000 0.989 11 E CA 1.674 58.041 56.400 -0.055 0.000 0.800 11 E CB -0.554 29.149 29.700 0.005 0.000 0.746 11 E HN 0.762 nan 8.360 nan 0.000 0.452 12 S N 0.304 115.977 115.700 -0.046 0.000 2.507 12 S HA 0.032 4.502 4.470 -0.000 0.000 0.235 12 S C 1.777 176.204 174.600 -0.287 0.000 0.988 12 S CA 0.826 59.020 58.200 -0.010 0.000 0.944 12 S CB 0.029 63.350 63.200 0.202 0.000 0.762 12 S HN 0.199 nan 8.310 nan 0.000 0.526 13 A N 0.867 123.294 122.820 -0.654 0.000 2.345 13 A HA 0.479 4.799 4.320 -0.000 0.000 0.225 13 A C 0.982 178.141 177.584 -0.708 0.000 1.243 13 A CA 0.031 51.230 52.037 -1.397 0.000 0.875 13 A CB -0.317 17.830 19.000 -1.421 0.000 0.929 13 A HN 0.460 nan 8.150 nan 0.000 0.502 14 S N 1.216 116.721 115.700 -0.326 0.000 2.505 14 S HA 0.556 5.026 4.470 -0.000 0.000 0.276 14 S C -0.058 174.497 174.600 -0.075 0.000 1.274 14 S CA -0.326 57.780 58.200 -0.158 0.000 1.053 14 S CB -0.189 62.957 63.200 -0.089 0.000 0.919 14 S HN 0.626 nan 8.310 nan 0.000 0.490 15 I N 0.736 121.279 120.570 -0.045 0.000 2.994 15 I HA 0.647 4.817 4.170 -0.000 0.000 0.306 15 I C -0.944 175.159 176.117 -0.023 0.000 1.195 15 I CA -1.424 59.873 61.300 -0.006 0.000 1.001 15 I CB 1.754 39.778 38.000 0.039 0.000 1.244 15 I HN 0.338 nan 8.210 nan 0.000 0.437 16 E N 3.414 123.601 120.200 -0.021 0.000 2.481 16 E HA 0.126 4.475 4.350 -0.000 0.000 0.263 16 E C -0.812 175.763 176.600 -0.042 0.000 0.992 16 E CA -0.168 56.214 56.400 -0.029 0.000 0.938 16 E CB 0.139 29.822 29.700 -0.028 0.000 0.933 16 E HN 0.257 nan 8.360 nan 0.000 0.453 17 K N 2.021 122.397 120.400 -0.040 0.000 2.185 17 K HA 0.293 4.613 4.320 -0.000 0.000 0.271 17 K C -0.249 176.319 176.600 -0.053 0.000 1.013 17 K CA -0.425 55.834 56.287 -0.047 0.000 0.943 17 K CB 0.712 33.189 32.500 -0.038 0.000 0.998 17 K HN 0.467 nan 8.250 nan 0.000 0.468 18 M N 2.512 122.074 119.600 -0.063 0.000 2.006 18 M HA 0.263 4.743 4.480 -0.000 0.000 0.314 18 M C 0.492 176.757 176.300 -0.058 0.000 0.926 18 M CA -0.652 54.608 55.300 -0.067 0.000 0.906 18 M CB 0.568 33.113 32.600 -0.092 0.000 1.422 18 M HN 0.692 nan 8.290 nan 0.000 0.397 19 A N 2.044 124.837 122.820 -0.046 0.000 1.864 19 A HA 0.052 4.372 4.320 -0.000 0.000 0.213 19 A C 1.995 179.556 177.584 -0.038 0.000 1.266 19 A CA 1.191 53.205 52.037 -0.038 0.000 0.612 19 A CB -0.356 18.626 19.000 -0.030 0.000 0.940 19 A HN 0.634 nan 8.150 nan 0.000 0.463 20 S N 0.410 116.089 115.700 -0.035 0.000 2.387 20 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 20 S C 0.959 175.536 174.600 -0.038 0.000 1.035 20 S CA 1.253 59.434 58.200 -0.032 0.000 1.014 20 S CB -0.271 62.911 63.200 -0.030 0.000 0.836 20 S HN 0.526 nan 8.310 nan 0.000 0.466 21 K N 0.869 121.240 120.400 -0.048 0.000 2.087 21 K HA 0.488 4.808 4.320 -0.000 0.000 0.255 21 K C -0.387 176.174 176.600 -0.065 0.000 0.988 21 K CA -0.196 56.057 56.287 -0.058 0.000 0.915 21 K CB 1.480 33.938 32.500 -0.070 0.000 1.043 21 K HN -0.001 nan 8.250 nan 0.000 0.457 22 S N 1.670 117.330 115.700 -0.067 0.000 2.513 22 S HA 0.402 4.872 4.470 -0.000 0.000 0.299 22 S C -2.570 171.976 174.600 -0.090 0.000 1.087 22 S CA -1.754 56.405 58.200 -0.068 0.000 1.012 22 S CB 0.970 64.142 63.200 -0.048 0.000 1.044 22 S HN 0.359 nan 8.310 nan 0.000 0.485 23 P HA 0.227 nan 4.420 nan 0.000 0.263 23 P C -2.632 174.625 177.300 -0.072 0.000 1.247 23 P CA -1.014 62.004 63.100 -0.136 0.000 0.876 23 P CB -0.513 31.106 31.700 -0.135 0.000 0.928 24 P HA 0.133 nan 4.420 nan 0.000 0.268 24 P C -2.581 174.765 177.300 0.076 0.000 1.208 24 P CA -1.441 61.670 63.100 0.017 0.000 0.777 24 P CB -0.712 31.009 31.700 0.036 0.000 0.875 25 P HA 0.208 nan 4.420 nan 0.000 0.271 25 P C -0.686 176.639 177.300 0.042 0.000 1.216 25 P CA 0.180 63.303 63.100 0.038 0.000 0.771 25 P CB 0.324 32.031 31.700 0.012 0.000 0.864 26 L N 3.123 124.354 121.223 0.014 0.000 2.409 26 L HA 0.502 4.842 4.340 -0.000 0.000 0.272 26 L C -0.565 176.277 176.870 -0.047 0.000 0.980 26 L CA -0.599 54.199 54.840 -0.070 0.000 0.826 26 L CB 1.711 43.641 42.059 -0.215 0.000 1.268 26 L HN 0.118 nan 8.230 nan 0.000 0.407 27 K N 5.980 126.357 120.400 -0.040 0.000 2.293 27 K HA 0.603 4.922 4.320 -0.000 0.000 0.267 27 K C -1.399 175.235 176.600 0.056 0.000 1.010 27 K CA -0.402 55.907 56.287 0.036 0.000 0.875 27 K CB 0.735 33.255 32.500 0.033 0.000 1.106 27 K HN 0.699 nan 8.250 nan 0.000 0.450 28 I N 3.919 124.538 120.570 0.081 0.000 2.362 28 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 28 I C -0.129 175.915 176.117 -0.121 0.000 0.994 28 I CA -0.794 60.542 61.300 0.061 0.000 1.158 28 I CB 1.849 39.922 38.000 0.122 0.000 1.315 28 I HN 0.660 nan 8.210 nan 0.000 0.451 29 A N 6.385 129.074 122.820 -0.219 0.000 2.310 29 A HA 0.724 5.044 4.320 -0.000 0.000 0.299 29 A C -0.499 176.839 177.584 -0.410 0.000 1.147 29 A CA -0.428 51.267 52.037 -0.571 0.000 0.818 29 A CB 1.173 19.945 19.000 -0.381 0.000 1.096 29 A HN 0.469 nan 8.150 nan 0.000 0.495 30 V N 1.816 121.405 119.914 -0.542 0.000 2.483 30 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 30 V C 0.917 176.515 176.094 -0.827 0.000 1.035 30 V CA -0.178 61.651 62.300 -0.787 0.000 0.896 30 V CB 1.502 32.992 31.823 -0.555 0.000 0.986 30 V HN 1.268 nan 8.190 nan 0.000 0.447 31 A N 4.224 126.297 122.820 -1.244 0.000 2.492 31 A HA 0.149 4.469 4.320 -0.000 0.000 0.236 31 A C 1.274 178.329 177.584 -0.881 0.000 1.078 31 A CA 0.050 51.363 52.037 -1.207 0.000 0.773 31 A CB -0.039 17.852 19.000 -1.849 0.000 1.023 31 A HN 0.921 nan 8.150 nan 0.000 0.504 32 N N 0.575 118.894 118.700 -0.634 0.000 2.120 32 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 32 N C 1.404 176.963 175.510 0.083 0.000 1.024 32 N CA 2.131 55.100 53.050 -0.134 0.000 0.852 32 N CB -0.342 38.210 38.487 0.109 0.000 1.003 32 N HN 0.974 nan 8.380 nan 0.000 0.424 33 W N -0.537 120.853 121.300 0.150 0.000 2.961 33 W HA 0.175 4.835 4.660 -0.000 0.000 0.240 33 W C -0.269 176.440 176.519 0.317 0.000 1.305 33 W CA -1.182 56.284 57.345 0.202 0.000 1.465 33 W CB -0.846 28.729 29.460 0.191 0.000 1.135 33 W HN -0.109 nan 8.180 nan 0.000 0.688 34 W N 2.832 124.060 121.300 -0.119 0.000 2.356 34 W HA 0.506 5.166 4.660 -0.000 0.000 0.311 34 W C 1.069 177.584 176.519 -0.006 0.000 1.328 34 W CA -0.639 56.657 57.345 -0.082 0.000 1.251 34 W CB 0.328 29.672 29.460 -0.194 0.000 1.280 34 W HN -0.013 nan 8.180 nan 0.000 0.524 35 G N 2.561 111.469 108.800 0.179 0.000 2.631 35 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.271 35 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.271 35 G C 0.544 175.504 174.900 0.101 0.000 1.302 35 G CA -0.246 44.923 45.100 0.114 0.000 1.002 35 G HN 0.484 nan 8.290 nan 0.000 0.519 36 D N -0.970 119.472 120.400 0.070 0.000 2.249 36 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 36 D C 2.081 178.403 176.300 0.037 0.000 0.962 36 D CA 0.677 54.714 54.000 0.061 0.000 0.860 36 D CB 0.206 41.034 40.800 0.048 0.000 0.955 36 D HN 0.459 nan 8.370 nan 0.000 0.505 37 E N 1.390 121.599 120.200 0.014 0.000 2.072 37 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 37 E C 1.666 178.248 176.600 -0.031 0.000 0.982 37 E CA 1.038 57.431 56.400 -0.011 0.000 0.803 37 E CB 0.005 29.691 29.700 -0.023 0.000 0.755 37 E HN -0.074 nan 8.360 nan 0.000 0.453 38 E N 0.332 120.493 120.200 -0.065 0.000 2.097 38 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 38 E C 2.106 178.683 176.600 -0.037 0.000 1.000 38 E CA 1.269 57.563 56.400 -0.177 0.000 0.804 38 E CB -0.322 29.160 29.700 -0.364 0.000 0.740 38 E HN 0.427 nan 8.360 nan 0.000 0.454 39 I N 0.270 120.905 120.570 0.108 0.000 2.286 39 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 39 I C 2.440 178.634 176.117 0.130 0.000 1.104 39 I CA 0.944 62.372 61.300 0.214 0.000 1.397 39 I CB -0.222 37.883 38.000 0.175 0.000 1.072 39 I HN 0.065 nan 8.210 nan 0.000 0.417 40 K N 1.276 121.707 120.400 0.052 0.000 2.026 40 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 40 K C 1.990 178.588 176.600 -0.003 0.000 1.048 40 K CA 1.708 57.997 56.287 0.005 0.000 0.929 40 K CB -0.042 32.454 32.500 -0.007 0.000 0.713 40 K HN 0.279 nan 8.250 nan 0.000 0.439 41 E N -0.527 119.679 120.200 0.009 0.000 2.118 41 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 41 E C 1.805 178.449 176.600 0.075 0.000 0.992 41 E CA 1.296 57.703 56.400 0.012 0.000 0.804 41 E CB -0.146 29.536 29.700 -0.030 0.000 0.741 41 E HN 0.301 nan 8.360 nan 0.000 0.458 42 F N 1.583 121.512 119.950 -0.035 0.000 2.163 42 F HA -0.081 4.446 4.527 -0.000 0.000 0.297 42 F C 2.116 177.882 175.800 -0.057 0.000 1.094 42 F CA 1.354 59.374 58.000 0.032 0.000 1.290 42 F CB 0.006 39.090 39.000 0.140 0.000 1.017 42 F HN -0.242 nan 8.300 nan 0.000 0.483 43 K N -0.071 120.152 120.400 -0.295 0.000 2.209 43 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 43 K C 1.254 177.549 176.600 -0.508 0.000 1.048 43 K CA 1.292 57.112 56.287 -0.779 0.000 0.940 43 K CB -0.160 32.048 32.500 -0.486 0.000 0.729 43 K HN 0.213 nan 8.250 nan 0.000 0.451 44 N N 0.706 119.303 118.700 -0.172 0.000 2.270 44 N HA -0.018 4.722 4.740 -0.000 0.000 0.198 44 N C -0.319 175.284 175.510 0.156 0.000 1.117 44 N CA 0.123 53.191 53.050 0.031 0.000 0.845 44 N CB 0.619 39.154 38.487 0.081 0.000 0.980 44 N HN 0.175 nan 8.380 nan 0.000 0.486 45 S N -1.049 114.664 115.700 0.021 0.000 2.632 45 S HA 0.143 4.613 4.470 -0.000 0.000 0.267 45 S C 1.500 176.016 174.600 -0.140 0.000 1.276 45 S CA -0.648 57.588 58.200 0.059 0.000 0.998 45 S CB 1.814 65.081 63.200 0.112 0.000 0.953 45 S HN -0.094 nan 8.310 nan 0.000 0.547 46 V N 1.523 121.286 119.914 -0.252 0.000 2.594 46 V HA -0.087 4.033 4.120 -0.000 0.000 0.253 46 V C 2.023 177.943 176.094 -0.290 0.000 1.069 46 V CA 1.894 63.880 62.300 -0.524 0.000 1.082 46 V CB -0.757 30.880 31.823 -0.309 0.000 0.680 46 V HN 0.846 nan 8.190 nan 0.000 0.469 47 L N -0.470 120.638 121.223 -0.192 0.000 2.017 47 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 47 L C 2.220 178.857 176.870 -0.389 0.000 1.073 47 L CA 2.588 57.245 54.840 -0.306 0.000 0.745 47 L CB -0.949 40.876 42.059 -0.389 0.000 0.894 47 L HN 0.534 nan 8.230 nan 0.000 0.432 48 Y N -1.292 118.691 120.300 -0.528 0.000 2.200 48 Y HA -0.297 4.253 4.550 -0.000 0.000 0.290 48 Y C 2.359 178.086 175.900 -0.287 0.000 1.137 48 Y CA 1.922 59.696 58.100 -0.543 0.000 1.163 48 Y CB -0.379 37.684 38.460 -0.661 0.000 0.988 48 Y HN 0.281 nan 8.280 nan 0.000 0.518 49 F N 0.047 119.877 119.950 -0.200 0.000 2.134 49 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 49 F C 1.989 177.599 175.800 -0.317 0.000 1.097 49 F CA 1.817 59.700 58.000 -0.195 0.000 1.264 49 F CB -0.337 38.493 39.000 -0.283 0.000 1.001 49 F HN 0.013 nan 8.300 nan 0.000 0.479 50 I N 0.189 120.539 120.570 -0.367 0.000 2.142 50 I HA -0.341 3.829 4.170 -0.000 0.000 0.240 50 I C 2.279 178.140 176.117 -0.427 0.000 1.078 50 I CA 1.351 62.299 61.300 -0.586 0.000 1.343 50 I CB -0.551 37.008 38.000 -0.736 0.000 1.046 50 I HN 0.165 nan 8.210 nan 0.000 0.405 51 L N 0.323 121.296 121.223 -0.417 0.000 2.083 51 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 51 L C 2.699 179.420 176.870 -0.248 0.000 1.083 51 L CA 1.598 56.258 54.840 -0.300 0.000 0.752 51 L CB -0.809 40.956 42.059 -0.489 0.000 0.899 51 L HN 0.385 nan 8.230 nan 0.000 0.433 52 S N -0.789 114.663 115.700 -0.413 0.000 2.500 52 S HA -0.171 4.299 4.470 -0.000 0.000 0.239 52 S C 1.790 176.213 174.600 -0.296 0.000 0.989 52 S CA 0.740 58.732 58.200 -0.347 0.000 0.951 52 S CB -0.152 62.855 63.200 -0.322 0.000 0.759 52 S HN 0.437 nan 8.310 nan 0.000 0.523 53 Q N 0.280 119.880 119.800 -0.334 0.000 2.389 53 Q HA 0.244 4.584 4.340 -0.000 0.000 0.204 53 Q C 1.577 177.427 176.000 -0.250 0.000 0.944 53 Q CA 0.539 56.167 55.803 -0.291 0.000 0.908 53 Q CB -0.045 28.530 28.738 -0.270 0.000 1.002 53 Q HN 0.524 nan 8.270 nan 0.000 0.493 54 R N -1.122 119.204 120.500 -0.291 0.000 2.487 54 R HA 0.228 4.568 4.340 -0.000 0.000 0.272 54 R C -0.301 175.576 176.300 -0.705 0.000 0.928 54 R CA 0.088 55.898 56.100 -0.484 0.000 1.077 54 R CB 0.970 30.917 30.300 -0.589 0.000 1.265 54 R HN 0.129 nan 8.270 nan 0.000 0.537 55 Y N -0.747 119.447 120.300 -0.176 0.000 2.553 55 Y HA 0.313 4.862 4.550 -0.000 0.000 0.347 55 Y C 0.081 175.889 175.900 -0.153 0.000 1.019 55 Y CA -0.806 57.202 58.100 -0.153 0.000 1.032 55 Y CB 1.888 40.245 38.460 -0.171 0.000 1.284 55 Y HN -0.325 nan 8.280 nan 0.000 0.466 56 T N 4.045 118.631 114.554 0.053 0.000 2.811 56 T HA 0.467 4.816 4.350 -0.000 0.000 0.309 56 T C -0.069 174.636 174.700 0.010 0.000 1.005 56 T CA -0.313 61.790 62.100 0.005 0.000 0.955 56 T CB -0.643 68.227 68.868 0.002 0.000 0.970 56 T HN 0.294 nan 8.240 nan 0.000 0.496 57 I N 2.833 123.386 120.570 -0.027 0.000 2.428 57 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 57 I C 0.659 176.804 176.117 0.048 0.000 1.019 57 I CA -0.273 61.004 61.300 -0.037 0.000 1.351 57 I CB 1.126 39.004 38.000 -0.204 0.000 1.412 57 I HN 0.392 nan 8.210 nan 0.000 0.513 58 T N 7.032 121.625 114.554 0.066 0.000 2.840 58 T HA 0.460 4.810 4.350 -0.000 0.000 0.287 58 T C -0.780 174.014 174.700 0.157 0.000 0.991 58 T CA -0.372 61.795 62.100 0.112 0.000 0.964 58 T CB 1.209 70.133 68.868 0.094 0.000 0.954 58 T HN 0.187 nan 8.240 nan 0.000 0.438 59 L N 6.392 127.723 121.223 0.179 0.000 2.307 59 L HA 0.641 4.981 4.340 -0.000 0.000 0.284 59 L C -0.226 176.727 176.870 0.138 0.000 1.023 59 L CA -0.175 54.758 54.840 0.155 0.000 0.810 59 L CB 0.572 42.755 42.059 0.206 0.000 1.231 59 L HN 0.792 nan 8.230 nan 0.000 0.423 60 H N 2.743 121.838 119.070 0.043 0.000 2.942 60 H HA 0.388 4.944 4.556 -0.000 0.000 0.316 60 H C -1.429 173.892 175.328 -0.012 0.000 1.323 60 H CA -0.854 55.207 56.048 0.021 0.000 1.144 60 H CB 1.743 31.516 29.762 0.019 0.000 1.866 60 H HN 0.632 nan 8.280 nan 0.000 0.545 61 Q N 0.674 120.503 119.800 0.049 0.000 2.227 61 Q HA 0.173 4.513 4.340 -0.000 0.000 0.332 61 Q C -1.110 174.960 176.000 0.117 0.000 0.878 61 Q CA -0.218 55.558 55.803 -0.045 0.000 1.120 61 Q CB 0.325 29.042 28.738 -0.036 0.000 1.315 61 Q HN 0.619 nan 8.270 nan 0.000 0.414 62 N N 1.436 120.381 118.700 0.409 0.000 2.511 62 N HA 0.220 4.960 4.740 -0.000 0.000 0.249 62 N C -1.860 173.777 175.510 0.212 0.000 0.971 62 N CA -1.830 51.368 53.050 0.247 0.000 0.938 62 N CB 1.434 40.013 38.487 0.154 0.000 1.131 62 N HN 0.140 nan 8.380 nan 0.000 0.505 63 P HA -0.093 nan 4.420 nan 0.000 0.225 63 P C 0.107 177.463 177.300 0.093 0.000 1.148 63 P CA 1.162 64.320 63.100 0.098 0.000 0.779 63 P CB 0.281 32.024 31.700 0.071 0.000 0.780 64 N N -0.549 118.194 118.700 0.071 0.000 2.463 64 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 64 N C 0.297 175.834 175.510 0.045 0.000 1.078 64 N CA 0.233 53.311 53.050 0.047 0.000 0.902 64 N CB -0.009 38.493 38.487 0.026 0.000 0.970 64 N HN 0.352 nan 8.380 nan 0.000 0.451 65 E N 0.639 120.863 120.200 0.039 0.000 2.197 65 E HA 0.076 4.426 4.350 -0.000 0.000 0.281 65 E C -0.899 175.796 176.600 0.158 0.000 0.995 65 E CA -0.749 55.660 56.400 0.014 0.000 0.808 65 E CB 1.066 30.627 29.700 -0.231 0.000 1.093 65 E HN 0.026 nan 8.360 nan 0.000 0.394 66 F N 2.850 122.792 119.950 -0.014 0.000 2.571 66 F HA 0.017 4.544 4.527 -0.000 0.000 0.384 66 F C -0.237 175.585 175.800 0.037 0.000 1.058 66 F CA -0.197 57.812 58.000 0.015 0.000 1.200 66 F CB -0.062 38.940 39.000 0.002 0.000 1.077 66 F HN 0.192 nan 8.300 nan 0.000 0.558 67 S N 5.294 121.040 115.700 0.077 0.000 2.677 67 S HA 0.314 4.784 4.470 -0.000 0.000 0.304 67 S C 0.521 175.018 174.600 -0.171 0.000 1.108 67 S CA -0.806 57.385 58.200 -0.016 0.000 0.944 67 S CB 1.813 65.110 63.200 0.161 0.000 1.127 67 S HN 0.572 nan 8.310 nan 0.000 0.511 68 D N 0.237 120.557 120.400 -0.133 0.000 2.213 68 D HA 0.196 4.836 4.640 -0.000 0.000 0.205 68 D C 0.155 176.419 176.300 -0.059 0.000 0.961 68 D CA 1.068 54.982 54.000 -0.143 0.000 0.853 68 D CB 0.199 40.911 40.800 -0.147 0.000 0.967 68 D HN 0.258 nan 8.370 nan 0.000 0.496 69 L N -0.236 120.985 121.223 -0.002 0.000 2.415 69 L HA 0.471 4.811 4.340 -0.000 0.000 0.256 69 L C -1.087 175.806 176.870 0.039 0.000 1.010 69 L CA -0.927 53.929 54.840 0.028 0.000 0.826 69 L CB 3.227 45.342 42.059 0.093 0.000 1.405 69 L HN -0.393 nan 8.230 nan 0.000 0.410 70 V N 1.180 121.085 119.914 -0.015 0.000 2.525 70 V HA 0.451 4.571 4.120 -0.000 0.000 0.299 70 V C -0.980 175.037 176.094 -0.128 0.000 1.034 70 V CA -0.403 61.862 62.300 -0.059 0.000 0.863 70 V CB 1.840 33.620 31.823 -0.072 0.000 0.999 70 V HN 0.394 nan 8.190 nan 0.000 0.423 71 F N 2.713 122.469 119.950 -0.323 0.000 2.408 71 F HA 0.791 5.318 4.527 -0.000 0.000 0.344 71 F C 0.967 176.398 175.800 -0.615 0.000 1.112 71 F CA 0.167 57.950 58.000 -0.361 0.000 1.096 71 F CB 1.986 40.612 39.000 -0.623 0.000 1.129 71 F HN 0.641 nan 8.300 nan 0.000 0.486 72 G N 1.810 110.696 108.800 0.144 0.000 3.222 72 G HA2 0.593 4.553 3.960 -0.000 0.000 0.263 72 G HA3 0.593 4.553 3.960 -0.000 0.000 0.263 72 G C -1.644 173.784 174.900 0.881 0.000 1.312 72 G CA -0.950 44.375 45.100 0.374 0.000 0.934 72 G HN 0.617 nan 8.290 nan 0.000 0.577 73 N N 0.731 120.071 118.700 1.068 0.000 3.343 73 N HA 0.221 4.961 4.740 -0.000 0.000 0.225 73 N C -2.912 173.194 175.510 0.994 0.000 1.096 73 N CA -0.782 52.813 53.050 0.907 0.000 1.040 73 N CB 2.950 41.811 38.487 0.622 0.000 1.611 73 N HN 0.403 nan 8.380 nan 0.000 0.689 86 N N -0.711 118.073 118.700 0.140 0.000 2.273 86 N HA 0.270 5.010 4.740 -0.000 0.000 0.231 86 N C -0.595 175.042 175.510 0.211 0.000 1.134 86 N CA 0.365 53.528 53.050 0.188 0.000 0.856 86 N CB 0.638 39.178 38.487 0.090 0.000 1.068 86 N HN 0.570 nan 8.380 nan 0.000 0.510 87 A N 0.804 123.753 122.820 0.214 0.000 2.240 87 A HA 0.374 4.694 4.320 -0.000 0.000 0.292 87 A C -0.006 177.712 177.584 0.222 0.000 1.121 87 A CA -0.320 51.839 52.037 0.203 0.000 0.851 87 A CB 0.591 19.690 19.000 0.165 0.000 1.167 87 A HN 0.279 nan 8.150 nan 0.000 0.503 88 K N 0.746 121.249 120.400 0.171 0.000 2.349 88 K HA 0.279 4.599 4.320 -0.000 0.000 0.288 88 K C -0.529 176.172 176.600 0.169 0.000 1.058 88 K CA 0.308 56.724 56.287 0.214 0.000 0.953 88 K CB 0.627 33.238 32.500 0.185 0.000 0.997 88 K HN 0.538 nan 8.250 nan 0.000 0.477 89 R N 1.837 122.464 120.500 0.213 0.000 2.393 89 R HA 0.398 4.738 4.340 -0.000 0.000 0.310 89 R C -0.814 175.685 176.300 0.331 0.000 0.968 89 R CA -0.909 55.298 56.100 0.178 0.000 0.867 89 R CB 1.368 31.693 30.300 0.042 0.000 1.124 89 R HN 0.209 nan 8.270 nan 0.000 0.450 90 V N 3.756 123.756 119.914 0.144 0.000 2.409 90 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 90 V C -0.666 175.436 176.094 0.012 0.000 1.020 90 V CA -0.858 61.444 62.300 0.003 0.000 0.848 90 V CB 1.193 32.645 31.823 -0.617 0.000 0.990 90 V HN 0.569 nan 8.190 nan 0.000 0.430 91 F N 6.177 125.954 119.950 -0.288 0.000 2.411 91 F HA 0.642 5.169 4.527 -0.000 0.000 0.350 91 F C -0.945 174.861 175.800 0.010 0.000 1.114 91 F CA -0.753 56.868 58.000 -0.632 0.000 1.135 91 F CB 0.839 39.185 39.000 -1.090 0.000 1.120 91 F HN 0.538 nan 8.300 nan 0.000 0.495 92 Y N 5.597 125.539 120.300 -0.596 0.000 2.315 92 Y HA 0.396 4.946 4.550 -0.000 0.000 0.324 92 Y C -1.053 174.509 175.900 -0.564 0.000 1.062 92 Y CA -0.997 56.894 58.100 -0.349 0.000 1.159 92 Y CB 1.071 39.672 38.460 0.235 0.000 1.145 92 Y HN 0.692 nan 8.280 nan 0.000 0.442 93 T N 2.778 116.896 114.554 -0.727 0.000 2.885 93 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 93 T C 0.638 175.157 174.700 -0.302 0.000 1.019 93 T CA 0.009 61.785 62.100 -0.539 0.000 1.010 93 T CB 1.136 69.807 68.868 -0.328 0.000 1.022 93 T HN 0.853 nan 8.240 nan 0.000 0.466 94 G N 2.374 111.093 108.800 -0.135 0.000 3.192 94 G HA2 0.265 4.225 3.960 -0.000 0.000 0.239 94 G HA3 0.265 4.225 3.960 -0.000 0.000 0.239 94 G C 0.283 175.454 174.900 0.453 0.000 1.084 94 G CA -0.186 44.987 45.100 0.121 0.000 0.784 94 G HN 0.645 nan 8.290 nan 0.000 0.540 95 E N 0.298 120.685 120.200 0.311 0.000 2.239 95 E HA 0.145 4.495 4.350 -0.000 0.000 0.261 95 E C -0.720 175.900 176.600 0.033 0.000 1.016 95 E CA -0.839 55.673 56.400 0.186 0.000 0.882 95 E CB 1.095 30.840 29.700 0.075 0.000 1.190 95 E HN -0.019 nan 8.360 nan 0.000 0.415 96 N N 2.234 120.651 118.700 -0.472 0.000 2.971 96 N HA -0.039 4.701 4.740 -0.000 0.000 0.294 96 N C -1.189 174.190 175.510 -0.218 0.000 1.210 96 N CA 0.407 52.975 53.050 -0.803 0.000 1.157 96 N CB -0.216 37.459 38.487 -1.352 0.000 1.450 96 N HN 0.395 nan 8.380 nan 0.000 0.527 97 E N 0.638 120.866 120.200 0.046 0.000 2.260 97 E HA 0.290 4.640 4.350 -0.000 0.000 0.266 97 E C -1.014 175.732 176.600 0.242 0.000 0.887 97 E CA -0.599 55.887 56.400 0.143 0.000 0.777 97 E CB 0.903 30.742 29.700 0.232 0.000 1.205 97 E HN 0.159 nan 8.360 nan 0.000 0.414 98 S N 4.461 120.233 115.700 0.120 0.000 2.580 98 S HA 0.310 4.780 4.470 -0.000 0.000 0.274 98 S C -2.291 172.257 174.600 -0.087 0.000 1.329 98 S CA -0.952 57.303 58.200 0.091 0.000 1.036 98 S CB 0.704 63.926 63.200 0.037 0.000 0.919 98 S HN 0.469 nan 8.310 nan 0.000 0.515 99 P HA 0.187 nan 4.420 nan 0.000 0.272 99 P C -0.788 176.080 177.300 -0.720 0.000 1.223 99 P CA -0.463 62.154 63.100 -0.804 0.000 0.784 99 P CB 0.281 31.500 31.700 -0.802 0.000 0.923 100 N N 1.169 119.484 118.700 -0.643 0.000 2.527 100 N HA 0.200 4.940 4.740 -0.000 0.000 0.236 100 N C -0.081 175.356 175.510 -0.122 0.000 0.999 100 N CA -0.368 52.540 53.050 -0.237 0.000 0.935 100 N CB -0.060 38.381 38.487 -0.077 0.000 1.132 100 N HN 0.163 nan 8.380 nan 0.000 0.511 101 F N 1.735 121.768 119.950 0.138 0.000 2.802 101 F HA 0.104 4.631 4.527 -0.000 0.000 0.300 101 F C 1.760 177.647 175.800 0.146 0.000 1.168 101 F CA 0.039 58.152 58.000 0.189 0.000 1.433 101 F CB 0.008 39.179 39.000 0.284 0.000 1.115 101 F HN 0.586 nan 8.300 nan 0.000 0.582 102 N N -0.001 118.832 118.700 0.222 0.000 2.333 102 N HA 0.016 4.756 4.740 -0.000 0.000 0.178 102 N C 1.774 177.337 175.510 0.089 0.000 1.018 102 N CA 0.952 54.092 53.050 0.150 0.000 0.882 102 N CB -0.010 38.531 38.487 0.091 0.000 0.984 102 N HN 0.333 nan 8.380 nan 0.000 0.434 103 L N -0.998 120.223 121.223 -0.003 0.000 2.463 103 L HA 0.237 4.577 4.340 -0.000 0.000 0.219 103 L C -0.270 176.294 176.870 -0.511 0.000 1.088 103 L CA 0.270 54.946 54.840 -0.273 0.000 0.849 103 L CB 0.123 41.920 42.059 -0.436 0.000 1.012 103 L HN -0.101 nan 8.230 nan 0.000 0.468 104 F N -0.157 119.819 119.950 0.044 0.000 2.467 104 F HA 0.239 4.766 4.527 0.000 0.000 0.336 104 F C 1.098 176.984 175.800 0.144 0.000 1.123 104 F CA -0.922 57.124 58.000 0.077 0.000 0.964 104 F CB 1.179 40.212 39.000 0.055 0.000 1.136 104 F HN -0.121 nan 8.300 nan 0.000 0.447 105 D N 1.794 122.374 120.400 0.300 0.000 2.097 105 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 105 D C -0.240 175.872 176.300 -0.314 0.000 0.984 105 D CA 1.893 55.924 54.000 0.052 0.000 0.826 105 D CB 0.096 40.949 40.800 0.089 0.000 0.973 105 D HN 0.340 nan 8.370 nan 0.000 0.460 106 Y N -0.610 119.858 120.300 0.279 0.000 2.499 106 Y HA 0.562 5.112 4.550 -0.000 0.000 0.347 106 Y C -0.097 176.000 175.900 0.330 0.000 0.987 106 Y CA -1.109 57.140 58.100 0.249 0.000 1.044 106 Y CB 2.272 40.725 38.460 -0.012 0.000 1.245 106 Y HN -0.165 nan 8.280 nan 0.000 0.461 107 A N 2.544 125.727 122.820 0.605 0.000 2.475 107 A HA 0.853 5.173 4.320 -0.000 0.000 0.301 107 A C -1.910 175.823 177.584 0.249 0.000 1.059 107 A CA -0.651 51.668 52.037 0.470 0.000 0.710 107 A CB 1.205 20.512 19.000 0.510 0.000 1.288 107 A HN 0.506 nan 8.150 nan 0.000 0.408 108 I N 2.025 122.684 120.570 0.149 0.000 2.411 108 I HA 0.658 4.828 4.170 -0.000 0.000 0.284 108 I C 0.601 176.743 176.117 0.041 0.000 1.012 108 I CA -0.165 61.087 61.300 -0.079 0.000 1.119 108 I CB 0.519 38.543 38.000 0.040 0.000 1.261 108 I HN 0.895 nan 8.210 nan 0.000 0.448 109 G N 4.091 112.876 108.800 -0.024 0.000 2.947 109 G HA2 0.547 4.507 3.960 -0.000 0.000 0.293 109 G HA3 0.547 4.507 3.960 -0.000 0.000 0.293 109 G C -0.453 174.468 174.900 0.034 0.000 1.243 109 G CA -0.227 44.954 45.100 0.135 0.000 0.802 109 G HN 0.238 nan 8.290 nan 0.000 0.560 110 F N 0.332 120.492 119.950 0.351 0.000 2.622 110 F HA 0.278 4.805 4.527 -0.000 0.000 0.288 110 F C 0.939 176.950 175.800 0.352 0.000 1.120 110 F CA -0.289 57.905 58.000 0.323 0.000 1.423 110 F CB 0.383 39.597 39.000 0.355 0.000 1.127 110 F HN 0.059 nan 8.300 nan 0.000 0.588 111 D N 2.000 122.729 120.400 0.547 0.000 2.478 111 D HA -0.071 4.569 4.640 -0.000 0.000 0.234 111 D C 0.125 176.618 176.300 0.322 0.000 1.154 111 D CA 0.627 54.829 54.000 0.337 0.000 0.874 111 D CB 0.512 41.380 40.800 0.114 0.000 1.198 111 D HN 0.346 nan 8.370 nan 0.000 0.455 112 E N 1.309 121.659 120.200 0.250 0.000 1.964 112 E HA 0.242 4.592 4.350 -0.000 0.000 0.264 112 E C -0.434 176.242 176.600 0.127 0.000 1.120 112 E CA -0.320 56.226 56.400 0.244 0.000 1.061 112 E CB 0.101 29.953 29.700 0.253 0.000 1.190 112 E HN 0.193 nan 8.360 nan 0.000 0.459 113 L N -0.527 120.749 121.223 0.089 0.000 2.424 113 L HA 0.674 5.014 4.340 -0.000 0.000 0.258 113 L C -1.316 175.596 176.870 0.070 0.000 0.995 113 L CA -0.923 53.897 54.840 -0.032 0.000 0.821 113 L CB 2.250 44.176 42.059 -0.222 0.000 1.383 113 L HN -0.136 nan 8.230 nan 0.000 0.410 114 D N 2.019 122.447 120.400 0.047 0.000 2.471 114 D HA 0.379 5.019 4.640 -0.000 0.000 0.245 114 D C -1.368 175.017 176.300 0.142 0.000 1.116 114 D CA -0.106 53.972 54.000 0.130 0.000 0.853 114 D CB 1.041 41.892 40.800 0.086 0.000 1.123 114 D HN 0.523 nan 8.370 nan 0.000 0.540 115 F N 5.156 125.106 119.950 0.000 0.000 2.818 115 F HA 0.292 4.819 4.527 -0.000 0.000 0.369 115 F C 0.564 176.332 175.800 -0.055 0.000 1.327 115 F CA -0.731 57.194 58.000 -0.124 0.000 1.211 115 F CB -1.015 37.783 39.000 -0.337 0.000 1.036 115 F HN 0.355 nan 8.300 nan 0.000 0.510 116 N N 0.283 119.091 118.700 0.180 0.000 1.188 116 N HA -0.321 4.419 4.740 -0.000 0.000 0.128 116 N C 0.613 176.187 175.510 0.106 0.000 0.759 116 N CA 1.688 54.794 53.050 0.093 0.000 0.905 116 N CB -0.867 37.637 38.487 0.029 0.000 1.156 116 N HN 0.214 nan 8.380 nan 0.000 0.553 117 D N 1.385 121.812 120.400 0.044 0.000 2.348 117 D HA -0.009 4.631 4.640 -0.000 0.000 0.216 117 D C 1.703 178.125 176.300 0.203 0.000 0.970 117 D CA 0.632 54.700 54.000 0.114 0.000 0.889 117 D CB -0.173 40.667 40.800 0.066 0.000 0.912 117 D HN 0.357 nan 8.370 nan 0.000 0.524 118 R N -0.780 119.689 120.500 -0.050 0.000 2.275 118 R HA 0.012 4.352 4.340 -0.000 0.000 0.199 118 R C 0.175 176.766 176.300 0.484 0.000 0.989 118 R CA 0.249 56.302 56.100 -0.079 0.000 1.016 118 R CB 0.309 30.015 30.300 -0.990 0.000 0.918 118 R HN 0.160 nan 8.270 nan 0.000 0.473 119 Y N 0.217 120.744 120.300 0.379 0.000 2.492 119 Y HA 0.449 4.999 4.550 -0.000 0.000 0.346 119 Y C -1.709 174.146 175.900 -0.074 0.000 0.997 119 Y CA -1.800 56.492 58.100 0.320 0.000 1.025 119 Y CB 1.668 40.350 38.460 0.370 0.000 1.263 119 Y HN -0.165 nan 8.280 nan 0.000 0.454 120 L N 6.073 126.471 121.223 -1.375 0.000 2.438 120 L HA 0.601 4.941 4.340 -0.000 0.000 0.270 120 L C -1.384 174.763 176.870 -1.205 0.000 0.972 120 L CA -0.743 53.327 54.840 -1.284 0.000 0.831 120 L CB 1.836 42.844 42.059 -1.751 0.000 1.273 120 L HN 0.753 nan 8.230 nan 0.000 0.405 121 R N 5.510 125.606 120.500 -0.674 0.000 2.216 121 R HA 0.570 4.910 4.340 -0.000 0.000 0.332 121 R C -0.920 175.184 176.300 -0.326 0.000 1.056 121 R CA -0.092 55.822 56.100 -0.311 0.000 0.901 121 R CB 0.488 30.805 30.300 0.028 0.000 1.039 121 R HN 0.874 nan 8.270 nan 0.000 0.456 122 M N 7.685 127.087 119.600 -0.330 0.000 1.962 122 M HA 0.351 4.831 4.480 -0.000 0.000 0.227 122 M C -2.531 173.538 176.300 -0.384 0.000 0.890 122 M CA -2.106 52.992 55.300 -0.338 0.000 0.843 122 M CB 1.617 34.056 32.600 -0.268 0.000 1.894 122 M HN 0.429 nan 8.290 nan 0.000 0.359 123 P HA 0.000 nan 4.420 nan 0.000 0.268 123 P C 0.515 177.625 177.300 -0.316 0.000 1.208 123 P CA -0.385 62.412 63.100 -0.505 0.000 0.777 123 P CB 0.668 32.219 31.700 -0.247 0.000 0.875 124 L N 2.780 123.978 121.223 -0.041 0.000 2.265 124 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 124 L C 2.043 179.054 176.870 0.235 0.000 1.117 124 L CA 1.588 56.519 54.840 0.152 0.000 0.782 124 L CB -1.589 40.685 42.059 0.359 0.000 0.914 124 L HN 0.449 nan 8.230 nan 0.000 0.441 125 Y N -3.149 117.328 120.300 0.296 0.000 2.315 125 Y HA -0.290 4.260 4.550 -0.000 0.000 0.288 125 Y C 2.286 178.333 175.900 0.244 0.000 1.154 125 Y CA 1.520 59.786 58.100 0.277 0.000 1.229 125 Y CB -1.659 37.041 38.460 0.400 0.000 0.980 125 Y HN 0.221 nan 8.280 nan 0.000 0.540 126 Y N 1.543 121.850 120.300 0.012 0.000 2.263 126 Y HA -0.110 4.440 4.550 -0.000 0.000 0.292 126 Y C 2.186 178.107 175.900 0.034 0.000 1.130 126 Y CA 1.554 59.662 58.100 0.014 0.000 1.179 126 Y CB -0.584 37.763 38.460 -0.187 0.000 0.998 126 Y HN 0.379 nan 8.280 nan 0.000 0.532 127 D N -0.659 119.808 120.400 0.111 0.000 2.144 127 D HA -0.187 4.453 4.640 -0.000 0.000 0.200 127 D C 2.214 178.531 176.300 0.028 0.000 0.978 127 D CA 0.941 54.972 54.000 0.051 0.000 0.833 127 D CB -0.031 40.852 40.800 0.138 0.000 0.961 127 D HN 0.030 nan 8.370 nan 0.000 0.470 128 R N 0.074 120.631 120.500 0.094 0.000 2.092 128 R HA 0.038 4.378 4.340 -0.000 0.000 0.231 128 R C 2.188 178.422 176.300 -0.109 0.000 1.119 128 R CA 1.022 57.168 56.100 0.076 0.000 0.970 128 R CB -0.698 29.659 30.300 0.095 0.000 0.864 128 R HN 0.296 nan 8.270 nan 0.000 0.440 129 L N -0.363 120.727 121.223 -0.222 0.000 2.083 129 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 129 L C 2.600 178.937 176.870 -0.889 0.000 1.083 129 L CA 1.836 56.339 54.840 -0.561 0.000 0.752 129 L CB -0.739 40.807 42.059 -0.855 0.000 0.899 129 L HN 0.464 nan 8.230 nan 0.000 0.433 130 H N -0.484 118.081 119.070 -0.841 0.000 2.319 130 H HA -0.220 4.336 4.556 -0.000 0.000 0.299 130 H C 2.219 177.259 175.328 -0.481 0.000 1.092 130 H CA 2.020 57.726 56.048 -0.571 0.000 1.302 130 H CB 0.049 29.575 29.762 -0.394 0.000 1.373 130 H HN 0.421 nan 8.280 nan 0.000 0.497 131 H N 0.602 119.471 119.070 -0.335 0.000 2.353 131 H HA -0.065 4.490 4.556 -0.000 0.000 0.300 131 H C 2.344 177.465 175.328 -0.345 0.000 1.090 131 H CA 0.981 56.814 56.048 -0.359 0.000 1.327 131 H CB 0.189 29.829 29.762 -0.203 0.000 1.383 131 H HN 0.264 nan 8.280 nan 0.000 0.508 132 K N 0.956 121.193 120.400 -0.273 0.000 2.026 132 K HA -0.025 4.295 4.320 -0.000 0.000 0.208 132 K C 2.365 178.879 176.600 -0.144 0.000 1.048 132 K CA 1.024 57.111 56.287 -0.332 0.000 0.929 132 K CB -0.744 31.503 32.500 -0.423 0.000 0.713 132 K HN 0.228 nan 8.250 nan 0.000 0.439 133 A N 1.907 124.568 122.820 -0.265 0.000 1.873 133 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 133 A C 2.107 179.578 177.584 -0.190 0.000 1.193 133 A CA 2.016 53.866 52.037 -0.311 0.000 0.629 133 A CB -0.584 17.931 19.000 -0.809 0.000 0.826 133 A HN 0.455 nan 8.150 nan 0.000 0.447 134 E N 0.047 120.121 120.200 -0.210 0.000 2.153 134 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 134 E C 2.214 178.830 176.600 0.027 0.000 0.988 134 E CA 1.366 57.759 56.400 -0.010 0.000 0.811 134 E CB -0.237 29.404 29.700 -0.098 0.000 0.746 134 E HN 0.800 nan 8.360 nan 0.000 0.466 135 S N 0.559 116.271 115.700 0.019 0.000 2.515 135 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 135 S C 1.882 176.611 174.600 0.216 0.000 0.987 135 S CA 0.759 59.036 58.200 0.127 0.000 0.936 135 S CB -0.055 63.220 63.200 0.125 0.000 0.766 135 S HN 0.192 nan 8.310 nan 0.000 0.528 136 V N -1.058 118.938 119.914 0.136 0.000 3.444 136 V HA 0.414 4.534 4.120 -0.000 0.000 0.308 136 V C 0.440 176.569 176.094 0.059 0.000 1.371 136 V CA -0.203 62.139 62.300 0.069 0.000 1.141 136 V CB -1.215 30.665 31.823 0.095 0.000 1.037 136 V HN 0.352 nan 8.190 nan 0.000 0.433 137 N N 2.925 121.673 118.700 0.080 0.000 3.050 137 N HA 0.210 4.950 4.740 -0.000 0.000 0.289 137 N C -0.964 174.566 175.510 0.034 0.000 1.209 137 N CA 0.254 53.347 53.050 0.072 0.000 1.154 137 N CB -0.338 38.209 38.487 0.099 0.000 1.444 137 N HN 0.680 nan 8.380 nan 0.000 0.529 138 D N -0.103 120.311 120.400 0.023 0.000 2.977 138 D HA 0.067 4.707 4.640 -0.000 0.000 0.220 138 D C 0.916 177.231 176.300 0.025 0.000 1.267 138 D CA -0.303 53.701 54.000 0.005 0.000 0.884 138 D CB 1.397 42.256 40.800 0.099 0.000 1.667 138 D HN 0.316 nan 8.370 nan 0.000 0.536 139 T N -0.358 114.225 114.554 0.048 0.000 2.946 139 T HA -0.139 4.211 4.350 -0.000 0.000 0.271 139 T C 1.342 176.106 174.700 0.107 0.000 1.104 139 T CA 1.937 64.110 62.100 0.121 0.000 1.114 139 T CB -0.359 68.674 68.868 0.274 0.000 0.867 139 T HN 0.415 nan 8.240 nan 0.000 0.513 140 T N -1.110 113.518 114.554 0.123 0.000 3.040 140 T HA 0.612 4.962 4.350 -0.000 0.000 0.250 140 T C 0.901 175.635 174.700 0.056 0.000 1.058 140 T CA -0.007 62.168 62.100 0.124 0.000 0.988 140 T CB -0.136 68.854 68.868 0.203 0.000 0.993 140 T HN 0.587 nan 8.240 nan 0.000 0.519 141 A N 3.668 126.449 122.820 -0.065 0.000 2.477 141 A HA 0.457 4.777 4.320 -0.000 0.000 0.246 141 A C -0.574 176.785 177.584 -0.375 0.000 1.078 141 A CA -1.273 50.509 52.037 -0.426 0.000 0.770 141 A CB 0.302 19.021 19.000 -0.468 0.000 1.011 141 A HN 0.253 nan 8.150 nan 0.000 0.494 142 P HA -0.028 nan 4.420 nan 0.000 0.237 142 P C -0.438 176.517 177.300 -0.574 0.000 1.178 142 P CA 1.017 63.785 63.100 -0.553 0.000 0.766 142 P CB 0.021 31.304 31.700 -0.696 0.000 0.876 143 Y N 0.227 120.374 120.300 -0.255 0.000 2.387 143 Y HA 0.428 4.978 4.550 0.000 0.000 0.336 143 Y C 0.966 176.817 175.900 -0.081 0.000 1.067 143 Y CA -1.099 56.928 58.100 -0.122 0.000 1.114 143 Y CB 1.968 40.401 38.460 -0.045 0.000 1.208 143 Y HN -0.331 nan 8.280 nan 0.000 0.458 144 K N 3.814 124.291 120.400 0.128 0.000 2.182 144 K HA 0.585 4.905 4.320 -0.000 0.000 0.262 144 K C -1.660 174.976 176.600 0.061 0.000 0.957 144 K CA -0.479 55.846 56.287 0.064 0.000 0.842 144 K CB 0.820 33.340 32.500 0.033 0.000 1.099 144 K HN 0.675 nan 8.250 nan 0.000 0.438 145 L N 4.007 125.266 121.223 0.059 0.000 2.309 145 L HA 0.386 4.726 4.340 -0.000 0.000 0.282 145 L C 0.136 177.037 176.870 0.052 0.000 1.036 145 L CA -0.875 54.003 54.840 0.064 0.000 0.806 145 L CB 1.494 43.609 42.059 0.094 0.000 1.220 145 L HN 0.644 nan 8.230 nan 0.000 0.429 146 K N 2.553 122.979 120.400 0.043 0.000 2.489 146 K HA -0.012 4.308 4.320 -0.000 0.000 0.278 146 K C -0.328 176.297 176.600 0.041 0.000 1.000 146 K CA -0.353 55.953 56.287 0.032 0.000 1.012 146 K CB 0.452 32.965 32.500 0.022 0.000 0.903 146 K HN 0.493 nan 8.250 nan 0.000 0.485 147 D N 3.226 123.645 120.400 0.032 0.000 2.423 147 D HA -0.060 4.580 4.640 -0.000 0.000 0.238 147 D C 0.345 176.663 176.300 0.030 0.000 1.142 147 D CA 0.554 54.574 54.000 0.033 0.000 0.884 147 D CB 0.449 41.264 40.800 0.025 0.000 1.199 147 D HN 0.673 nan 8.370 nan 0.000 0.438 148 N N -0.401 118.318 118.700 0.032 0.000 2.778 148 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 148 N C 0.010 175.535 175.510 0.025 0.000 1.069 148 N CA 0.938 54.003 53.050 0.025 0.000 0.831 148 N CB -1.550 36.946 38.487 0.014 0.000 1.142 148 N HN 0.483 nan 8.380 nan 0.000 0.573 149 S N -0.330 115.396 115.700 0.042 0.000 2.632 149 S HA 0.458 4.928 4.470 -0.000 0.000 0.267 149 S C 1.556 176.189 174.600 0.055 0.000 1.276 149 S CA -0.728 57.498 58.200 0.045 0.000 0.998 149 S CB 1.805 65.047 63.200 0.070 0.000 0.953 149 S HN 0.095 nan 8.310 nan 0.000 0.547 150 L N 0.887 122.123 121.223 0.022 0.000 2.021 150 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 150 L C 1.985 178.847 176.870 -0.012 0.000 1.074 150 L CA 1.966 56.787 54.840 -0.031 0.000 0.760 150 L CB -1.462 40.528 42.059 -0.115 0.000 0.889 150 L HN 0.845 nan 8.230 nan 0.000 0.433 151 Y N -1.035 119.350 120.300 0.141 0.000 2.574 151 Y HA 0.007 4.557 4.550 -0.000 0.000 0.294 151 Y C 2.236 178.193 175.900 0.095 0.000 1.142 151 Y CA 0.754 58.940 58.100 0.144 0.000 1.314 151 Y CB -0.487 38.047 38.460 0.122 0.000 0.991 151 Y HN 0.313 nan 8.280 nan 0.000 0.555 152 A N -0.892 122.040 122.820 0.187 0.000 2.267 152 A HA 0.118 4.438 4.320 -0.000 0.000 0.213 152 A C 1.941 179.577 177.584 0.086 0.000 1.192 152 A CA 0.025 52.136 52.037 0.124 0.000 0.851 152 A CB -0.515 18.544 19.000 0.097 0.000 0.881 152 A HN 0.432 nan 8.150 nan 0.000 0.494 153 L N -0.106 121.162 121.223 0.075 0.000 2.042 153 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 153 L C 0.961 177.864 176.870 0.055 0.000 1.076 153 L CA 1.193 56.063 54.840 0.050 0.000 0.749 153 L CB -0.432 41.645 42.059 0.031 0.000 0.893 153 L HN 0.344 nan 8.230 nan 0.000 0.432 154 K N 0.291 120.733 120.400 0.071 0.000 2.149 154 K HA 0.108 4.428 4.320 -0.000 0.000 0.245 154 K C 0.026 176.660 176.600 0.057 0.000 1.024 154 K CA -0.640 55.687 56.287 0.067 0.000 0.899 154 K CB 0.402 32.952 32.500 0.084 0.000 1.038 154 K HN -0.253 nan 8.250 nan 0.000 0.496 155 K N 2.780 123.209 120.400 0.049 0.000 2.412 155 K HA 0.095 4.414 4.320 -0.000 0.000 0.281 155 K C -2.174 174.433 176.600 0.012 0.000 1.027 155 K CA -1.310 55.001 56.287 0.041 0.000 0.989 155 K CB 0.277 32.806 32.500 0.048 0.000 0.935 155 K HN 0.344 nan 8.250 nan 0.000 0.475 156 P HA 0.099 nan 4.420 nan 0.000 0.276 156 P C -0.576 176.545 177.300 -0.298 0.000 1.252 156 P CA -0.555 62.485 63.100 -0.100 0.000 0.802 156 P CB 1.427 33.083 31.700 -0.075 0.000 1.035 157 S N 0.276 115.808 115.700 -0.279 0.000 2.694 157 S HA 0.299 4.769 4.470 -0.000 0.000 0.278 157 S C 0.373 174.607 174.600 -0.610 0.000 1.152 157 S CA -0.366 57.634 58.200 -0.333 0.000 1.010 157 S CB 0.316 63.482 63.200 -0.056 0.000 1.104 157 S HN 0.569 nan 8.310 nan 0.000 0.547 158 H N -0.374 118.756 119.070 0.099 0.000 3.124 158 H HA 0.218 4.774 4.556 -0.000 0.000 0.250 158 H C 0.840 176.233 175.328 0.109 0.000 1.184 158 H CA 0.114 56.220 56.048 0.098 0.000 1.013 158 H CB -0.504 29.299 29.762 0.068 0.000 1.891 158 H HN 0.735 nan 8.280 nan 0.000 0.687 159 C N -1.651 117.759 119.300 0.183 0.000 2.906 159 C HA 0.251 4.711 4.460 -0.000 0.000 0.274 159 C C 2.202 177.299 174.990 0.179 0.000 1.257 159 C CA -0.629 58.478 59.018 0.148 0.000 1.695 159 C CB -1.779 26.016 27.740 0.091 0.000 1.958 159 C HN 0.291 nan 8.230 nan 0.000 0.619 160 F N 2.738 122.772 119.950 0.140 0.000 2.046 160 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 160 F C 2.618 178.571 175.800 0.256 0.000 1.123 160 F CA 2.337 60.465 58.000 0.215 0.000 1.199 160 F CB -0.182 38.884 39.000 0.110 0.000 0.972 160 F HN 0.086 nan 8.300 nan 0.000 0.474 161 K N 0.338 121.011 120.400 0.455 0.000 2.074 161 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 161 K C 2.049 178.735 176.600 0.144 0.000 1.048 161 K CA 1.966 58.434 56.287 0.302 0.000 0.926 161 K CB -0.234 32.380 32.500 0.191 0.000 0.713 161 K HN 0.379 nan 8.250 nan 0.000 0.444 162 E N 0.125 120.381 120.200 0.094 0.000 2.058 162 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 162 E C 1.804 178.364 176.600 -0.067 0.000 0.997 162 E CA 1.633 58.044 56.400 0.019 0.000 0.801 162 E CB 0.035 29.744 29.700 0.015 0.000 0.746 162 E HN 0.257 nan 8.360 nan 0.000 0.450 163 K N -0.328 119.970 120.400 -0.170 0.000 2.366 163 K HA -0.040 4.280 4.320 -0.000 0.000 0.198 163 K C 0.094 176.274 176.600 -0.701 0.000 1.044 163 K CA 0.663 56.673 56.287 -0.461 0.000 0.973 163 K CB 0.182 32.282 32.500 -0.666 0.000 0.767 163 K HN 0.184 nan 8.250 nan 0.000 0.475 164 H N -1.073 117.874 119.070 -0.204 0.000 2.439 164 H HA 0.134 4.690 4.556 -0.000 0.000 0.230 164 H C -2.187 173.148 175.328 0.011 0.000 1.420 164 H CA -1.884 54.093 56.048 -0.118 0.000 1.305 164 H CB 0.456 30.074 29.762 -0.239 0.000 1.667 164 H HN -0.020 nan 8.280 nan 0.000 0.515 165 P HA -0.220 nan 4.420 nan 0.000 0.215 165 P C 1.402 178.739 177.300 0.062 0.000 1.157 165 P CA 1.227 64.366 63.100 0.065 0.000 0.868 165 P CB 0.723 32.440 31.700 0.028 0.000 0.788 166 N N -0.284 118.451 118.700 0.058 0.000 2.188 166 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 166 N C 1.845 177.384 175.510 0.048 0.000 1.018 166 N CA 0.691 53.766 53.050 0.043 0.000 0.858 166 N CB -0.457 38.050 38.487 0.034 0.000 0.989 166 N HN -0.057 nan 8.380 nan 0.000 0.426 167 L N 1.741 123.021 121.223 0.096 0.000 1.976 167 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 167 L C 2.605 179.465 176.870 -0.016 0.000 1.071 167 L CA 1.648 56.533 54.840 0.075 0.000 0.746 167 L CB -1.328 40.833 42.059 0.170 0.000 0.890 167 L HN 0.217 nan 8.230 nan 0.000 0.432 168 C N -0.083 119.246 119.300 0.048 0.000 2.401 168 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 168 C C 2.997 177.938 174.990 -0.081 0.000 1.233 168 C CA 0.749 59.742 59.018 -0.042 0.000 1.753 168 C CB -1.865 25.912 27.740 0.062 0.000 2.029 168 C HN 0.740 nan 8.230 nan 0.000 0.478 169 A N -0.319 122.482 122.820 -0.032 0.000 1.877 169 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 169 A C 2.406 179.953 177.584 -0.062 0.000 1.186 169 A CA 2.138 54.153 52.037 -0.037 0.000 0.620 169 A CB -0.978 18.015 19.000 -0.011 0.000 0.822 169 A HN 0.410 nan 8.150 nan 0.000 0.443 170 V N -0.249 119.623 119.914 -0.070 0.000 2.323 170 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 170 V C 2.410 178.364 176.094 -0.232 0.000 1.041 170 V CA 2.286 64.537 62.300 -0.082 0.000 1.025 170 V CB -0.347 31.472 31.823 -0.007 0.000 0.656 170 V HN 0.319 nan 8.190 nan 0.000 0.451 171 V N 0.747 120.446 119.914 -0.358 0.000 2.407 171 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 171 V C 1.936 177.861 176.094 -0.280 0.000 1.055 171 V CA 2.455 64.468 62.300 -0.477 0.000 1.049 171 V CB -1.231 30.253 31.823 -0.565 0.000 0.662 171 V HN 0.662 nan 8.190 nan 0.000 0.455 172 N N -0.014 118.563 118.700 -0.205 0.000 2.501 172 N HA -0.051 4.689 4.740 -0.000 0.000 0.195 172 N C 0.019 175.479 175.510 -0.084 0.000 1.213 172 N CA 0.243 53.212 53.050 -0.135 0.000 0.864 172 N CB -0.028 38.395 38.487 -0.108 0.000 0.999 172 N HN 0.451 nan 8.380 nan 0.000 0.454 173 D N -0.049 120.307 120.400 -0.074 0.000 3.059 173 D HA -0.200 4.440 4.640 -0.000 0.000 0.220 173 D C -0.158 176.131 176.300 -0.019 0.000 1.169 173 D CA 0.900 54.883 54.000 -0.028 0.000 0.902 173 D CB -1.008 39.774 40.800 -0.030 0.000 1.116 173 D HN 0.597 nan 8.370 nan 0.000 0.417 174 E N 0.039 120.222 120.200 -0.028 0.000 2.403 174 E HA 0.197 4.547 4.350 -0.000 0.000 0.188 174 E C 0.245 176.840 176.600 -0.009 0.000 1.056 174 E CA 0.061 56.450 56.400 -0.019 0.000 0.892 174 E CB 0.691 30.377 29.700 -0.023 0.000 1.049 174 E HN 0.082 nan 8.360 nan 0.000 0.465 175 S N 0.136 115.835 115.700 -0.001 0.000 2.578 175 S HA 0.090 4.560 4.470 -0.000 0.000 0.272 175 S C -2.102 172.517 174.600 0.031 0.000 1.145 175 S CA -0.938 57.267 58.200 0.008 0.000 0.835 175 S CB 1.549 64.749 63.200 0.001 0.000 1.104 175 S HN 0.048 nan 8.310 nan 0.000 0.458 176 D N 2.563 122.980 120.400 0.028 0.000 2.295 176 D HA 0.389 5.029 4.640 -0.000 0.000 0.248 176 D C -1.184 175.146 176.300 0.051 0.000 1.154 176 D CA -1.999 52.026 54.000 0.043 0.000 0.857 176 D CB 1.636 42.446 40.800 0.016 0.000 1.117 176 D HN 0.268 nan 8.370 nan 0.000 0.468 177 P HA -0.077 nan 4.420 nan 0.000 0.221 177 P C 1.644 178.941 177.300 -0.006 0.000 1.150 177 P CA 0.534 63.701 63.100 0.112 0.000 0.800 177 P CB 0.478 32.307 31.700 0.216 0.000 0.787 178 L N -0.622 120.572 121.223 -0.047 0.000 2.376 178 L HA -0.026 4.314 4.340 -0.000 0.000 0.219 178 L C 1.382 178.183 176.870 -0.116 0.000 1.133 178 L CA 0.995 55.737 54.840 -0.162 0.000 0.816 178 L CB -0.559 41.421 42.059 -0.132 0.000 0.933 178 L HN -0.085 nan 8.230 nan 0.000 0.449 179 K N 1.404 121.766 120.400 -0.063 0.000 2.765 179 K HA 0.297 4.617 4.320 -0.000 0.000 0.246 179 K C -0.424 176.140 176.600 -0.060 0.000 1.254 179 K CA -0.040 56.214 56.287 -0.055 0.000 1.219 179 K CB 0.268 32.745 32.500 -0.038 0.000 1.747 179 K HN 0.254 nan 8.250 nan 0.000 0.372 180 R N -0.860 119.601 120.500 -0.066 0.000 2.846 180 R HA 0.392 4.732 4.340 -0.000 0.000 0.263 180 R C 0.256 176.523 176.300 -0.056 0.000 1.080 180 R CA -1.196 54.839 56.100 -0.108 0.000 0.961 180 R CB 0.489 30.708 30.300 -0.135 0.000 1.231 180 R HN 0.245 nan 8.270 nan 0.000 0.465 181 G N -0.026 108.681 108.800 -0.156 0.000 2.712 181 G HA2 0.041 4.001 3.960 -0.000 0.000 0.258 181 G HA3 0.041 4.001 3.960 -0.000 0.000 0.258 181 G C -0.012 175.116 174.900 0.379 0.000 1.241 181 G CA -0.158 44.997 45.100 0.092 0.000 0.923 181 G HN 0.457 nan 8.290 nan 0.000 0.548 182 F N 0.725 120.858 119.950 0.304 0.000 2.053 182 F HA 0.423 4.950 4.527 -0.000 0.000 0.292 182 F C 1.142 177.097 175.800 0.257 0.000 1.125 182 F CA 1.195 59.305 58.000 0.184 0.000 1.193 182 F CB -0.266 38.717 39.000 -0.028 0.000 0.996 182 F HN 0.615 nan 8.300 nan 0.000 0.470 183 A N -0.514 122.230 122.820 -0.126 0.000 2.589 183 A HA 0.595 4.915 4.320 -0.000 0.000 0.296 183 A C -0.717 176.612 177.584 -0.425 0.000 1.062 183 A CA -0.107 51.696 52.037 -0.389 0.000 0.686 183 A CB 0.626 19.061 19.000 -0.942 0.000 1.282 183 A HN 0.409 nan 8.150 nan 0.000 0.404 184 S N 0.103 115.546 115.700 -0.428 0.000 2.681 184 S HA 0.897 5.367 4.470 -0.000 0.000 0.299 184 S C -0.823 173.779 174.600 0.004 0.000 1.113 184 S CA -0.567 57.348 58.200 -0.474 0.000 1.013 184 S CB 1.573 64.363 63.200 -0.683 0.000 1.076 184 S HN 1.781 nan 8.310 nan 0.000 0.534 185 F N 0.560 120.487 119.950 -0.040 0.000 2.722 185 F HA 0.551 5.078 4.527 -0.000 0.000 0.336 185 F C -2.025 173.795 175.800 0.033 0.000 1.216 185 F CA -0.962 57.047 58.000 0.015 0.000 1.065 185 F CB 1.142 40.192 39.000 0.085 0.000 1.325 185 F HN 0.474 nan 8.300 nan 0.000 0.524 186 V N 5.814 125.392 119.914 -0.560 0.000 2.357 186 V HA 0.901 5.021 4.120 -0.000 0.000 0.281 186 V C -0.441 175.304 176.094 -0.582 0.000 1.015 186 V CA -0.136 61.867 62.300 -0.495 0.000 0.827 186 V CB 0.805 32.553 31.823 -0.127 0.000 1.018 186 V HN 1.081 nan 8.190 nan 0.000 0.432 187 A N 3.001 125.372 122.820 -0.749 0.000 2.549 187 A HA 0.807 5.127 4.320 -0.000 0.000 0.297 187 A C 0.122 177.524 177.584 -0.303 0.000 1.061 187 A CA -0.328 51.443 52.037 -0.443 0.000 0.690 187 A CB 2.213 20.979 19.000 -0.390 0.000 1.287 187 A HN 0.488 nan 8.150 nan 0.000 0.402 188 S N 0.303 115.905 115.700 -0.164 0.000 2.666 188 S HA 0.133 4.603 4.470 -0.000 0.000 0.239 188 S C 0.259 174.823 174.600 -0.061 0.000 1.031 188 S CA -0.218 57.911 58.200 -0.118 0.000 1.015 188 S CB -0.015 63.121 63.200 -0.106 0.000 0.981 188 S HN 0.699 nan 8.310 nan 0.000 0.547 189 N N 3.151 121.833 118.700 -0.031 0.000 2.426 189 N HA 0.273 5.013 4.740 -0.000 0.000 0.257 189 N C -1.768 173.756 175.510 0.023 0.000 1.002 189 N CA -1.870 51.184 53.050 0.006 0.000 0.942 189 N CB 1.634 40.141 38.487 0.033 0.000 1.112 189 N HN 0.025 nan 8.380 nan 0.000 0.499 190 P HA 0.078 nan 4.420 nan 0.000 0.239 190 P C -0.604 176.718 177.300 0.037 0.000 1.188 190 P CA 0.261 63.375 63.100 0.023 0.000 0.794 190 P CB 0.363 32.066 31.700 0.004 0.000 0.937 191 N N 1.776 120.501 118.700 0.041 0.000 3.103 191 N HA 0.307 5.047 4.740 -0.000 0.000 0.305 191 N C -0.071 175.484 175.510 0.075 0.000 1.232 191 N CA 0.172 53.252 53.050 0.050 0.000 1.190 191 N CB -0.492 38.022 38.487 0.045 0.000 1.461 191 N HN 0.137 nan 8.380 nan 0.000 0.538 192 A N 1.091 123.960 122.820 0.081 0.000 3.124 192 A HA 0.402 4.722 4.320 -0.000 0.000 0.295 192 A C -1.980 175.650 177.584 0.077 0.000 1.199 192 A CA -0.845 51.258 52.037 0.110 0.000 0.845 192 A CB 1.017 20.105 19.000 0.148 0.000 1.381 192 A HN 0.070 nan 8.150 nan 0.000 0.537 193 P HA -0.153 nan 4.420 nan 0.000 0.215 193 P C 1.384 178.697 177.300 0.022 0.000 1.153 193 P CA 0.975 64.097 63.100 0.036 0.000 0.853 193 P CB 0.215 31.937 31.700 0.038 0.000 0.788 194 I N -0.839 119.732 120.570 0.003 0.000 2.202 194 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 194 I C 2.663 178.766 176.117 -0.024 0.000 1.091 194 I CA 1.338 62.606 61.300 -0.053 0.000 1.368 194 I CB -0.854 36.924 38.000 -0.370 0.000 1.058 194 I HN -0.187 nan 8.210 nan 0.000 0.410 195 R N 0.746 121.239 120.500 -0.011 0.000 2.083 195 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 195 R C 2.088 178.259 176.300 -0.215 0.000 1.137 195 R CA 2.151 58.194 56.100 -0.094 0.000 0.951 195 R CB -0.348 30.024 30.300 0.121 0.000 0.851 195 R HN 0.497 nan 8.270 nan 0.000 0.434 196 N N -0.416 118.235 118.700 -0.081 0.000 2.120 196 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 196 N C 1.761 177.233 175.510 -0.063 0.000 1.024 196 N CA 0.927 53.925 53.050 -0.087 0.000 0.852 196 N CB -0.135 38.338 38.487 -0.023 0.000 1.003 196 N HN 0.281 nan 8.380 nan 0.000 0.424 197 A N 0.830 123.641 122.820 -0.016 0.000 1.930 197 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 197 A C 1.898 179.481 177.584 -0.001 0.000 1.175 197 A CA 0.850 52.899 52.037 0.019 0.000 0.627 197 A CB -0.724 18.317 19.000 0.069 0.000 0.815 197 A HN 0.350 nan 8.150 nan 0.000 0.443 198 F N -0.962 118.878 119.950 -0.183 0.000 2.234 198 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 198 F C 2.015 177.522 175.800 -0.488 0.000 1.087 198 F CA 1.481 59.220 58.000 -0.436 0.000 1.340 198 F CB -0.408 37.982 39.000 -1.016 0.000 1.031 198 F HN 0.410 nan 8.300 nan 0.000 0.500 199 Y N 1.287 121.212 120.300 -0.625 0.000 2.089 199 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 199 Y C 2.320 177.929 175.900 -0.486 0.000 1.139 199 Y CA 2.180 59.870 58.100 -0.683 0.000 1.123 199 Y CB -0.853 37.095 38.460 -0.853 0.000 0.980 199 Y HN 0.011 nan 8.280 nan 0.000 0.493 200 D N 0.527 120.816 120.400 -0.185 0.000 2.133 200 D HA -0.286 4.354 4.640 -0.000 0.000 0.192 200 D C 2.260 178.359 176.300 -0.335 0.000 1.001 200 D CA 1.807 55.692 54.000 -0.191 0.000 0.844 200 D CB -0.763 40.003 40.800 -0.056 0.000 0.944 200 D HN 0.537 nan 8.370 nan 0.000 0.447 201 A N 0.452 123.049 122.820 -0.372 0.000 1.902 201 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 201 A C 2.190 179.484 177.584 -0.482 0.000 1.181 201 A CA 1.067 52.880 52.037 -0.374 0.000 0.623 201 A CB -0.615 18.192 19.000 -0.321 0.000 0.818 201 A HN 0.244 nan 8.150 nan 0.000 0.443 202 L N 0.557 121.348 121.223 -0.720 0.000 2.109 202 L HA -0.080 4.259 4.340 -0.000 0.000 0.207 202 L C 2.026 178.639 176.870 -0.428 0.000 1.086 202 L CA 2.156 56.637 54.840 -0.598 0.000 0.760 202 L CB -0.792 40.828 42.059 -0.732 0.000 0.910 202 L HN 0.575 nan 8.230 nan 0.000 0.437 203 N N -0.623 117.732 118.700 -0.574 0.000 2.043 203 N HA -0.242 4.497 4.740 -0.000 0.000 0.193 203 N C 1.727 177.061 175.510 -0.295 0.000 1.037 203 N CA 1.758 54.511 53.050 -0.496 0.000 0.851 203 N CB -0.092 37.930 38.487 -0.775 0.000 1.027 203 N HN 0.550 nan 8.380 nan 0.000 0.422 204 S N -0.285 115.251 115.700 -0.272 0.000 2.584 204 S HA -0.024 4.446 4.470 -0.000 0.000 0.240 204 S C 1.487 175.982 174.600 -0.174 0.000 0.975 204 S CA 0.414 58.503 58.200 -0.184 0.000 0.949 204 S CB -0.133 62.971 63.200 -0.159 0.000 0.761 204 S HN 0.362 nan 8.310 nan 0.000 0.536 205 I N 0.141 120.584 120.570 -0.212 0.000 4.227 205 I HA 0.423 4.593 4.170 -0.000 0.000 0.334 205 I C 0.199 176.170 176.117 -0.245 0.000 1.341 205 I CA 0.352 61.529 61.300 -0.204 0.000 1.123 205 I CB 0.049 37.919 38.000 -0.216 0.000 1.097 205 I HN 0.369 nan 8.210 nan 0.000 0.399 206 E N 0.814 120.869 120.200 -0.242 0.000 3.538 206 E HA 0.240 4.590 4.350 -0.000 0.000 0.363 206 E C -2.888 173.633 176.600 -0.132 0.000 1.052 206 E CA -0.881 55.356 56.400 -0.272 0.000 0.848 206 E CB 1.117 30.418 29.700 -0.664 0.000 1.255 206 E HN -0.227 nan 8.360 nan 0.000 0.483 207 P HA 0.002 nan 4.420 nan 0.000 0.261 207 P C -0.850 176.507 177.300 0.096 0.000 1.173 207 P CA 0.070 63.171 63.100 0.002 0.000 0.760 207 P CB 0.548 32.274 31.700 0.043 0.000 0.783 208 V N 4.756 124.665 119.914 -0.007 0.000 2.384 208 V HA 0.198 4.318 4.120 -0.000 0.000 0.287 208 V C 0.211 176.393 176.094 0.145 0.000 1.020 208 V CA -0.272 62.029 62.300 0.001 0.000 0.850 208 V CB 1.721 33.359 31.823 -0.309 0.000 0.987 208 V HN 0.451 nan 8.190 nan 0.000 0.436 209 T N 4.335 118.927 114.554 0.064 0.000 2.761 209 T HA 0.397 4.747 4.350 -0.000 0.000 0.296 209 T C 0.563 175.373 174.700 0.185 0.000 0.934 209 T CA -0.089 62.069 62.100 0.097 0.000 1.091 209 T CB 0.904 69.754 68.868 -0.028 0.000 0.896 209 T HN 0.868 nan 8.240 nan 0.000 0.515 210 G N 1.094 110.011 108.800 0.195 0.000 2.325 210 G HA2 0.508 4.468 3.960 -0.000 0.000 0.298 210 G HA3 0.508 4.468 3.960 -0.000 0.000 0.298 210 G C 0.685 175.513 174.900 -0.121 0.000 1.134 210 G CA -0.782 44.361 45.100 0.072 0.000 0.876 210 G HN 0.845 nan 8.290 nan 0.000 0.452 211 G N 0.903 109.546 108.800 -0.261 0.000 3.228 211 G HA2 0.495 4.455 3.960 -0.000 0.000 0.245 211 G HA3 0.495 4.455 3.960 -0.000 0.000 0.245 211 G C 0.599 175.205 174.900 -0.489 0.000 1.051 211 G CA 0.523 45.251 45.100 -0.621 0.000 0.809 211 G HN 0.958 nan 8.290 nan 0.000 0.531 212 G N -0.496 108.071 108.800 -0.389 0.000 2.820 212 G HA2 0.402 4.362 3.960 -0.000 0.000 0.291 212 G HA3 0.402 4.362 3.960 -0.000 0.000 0.291 212 G C 0.876 175.620 174.900 -0.260 0.000 1.323 212 G CA 0.315 45.224 45.100 -0.319 0.000 1.055 212 G HN -0.039 nan 8.290 nan 0.000 0.520 213 S N -1.669 113.914 115.700 -0.195 0.000 2.420 213 S HA -0.089 4.381 4.470 -0.000 0.000 0.237 213 S C 1.088 175.608 174.600 -0.134 0.000 1.023 213 S CA 0.694 58.809 58.200 -0.141 0.000 0.991 213 S CB -0.183 62.955 63.200 -0.103 0.000 0.792 213 S HN 0.305 nan 8.310 nan 0.000 0.488 214 V N 2.229 122.042 119.914 -0.169 0.000 2.472 214 V HA 0.397 4.517 4.120 -0.000 0.000 0.290 214 V C 0.401 176.413 176.094 -0.137 0.000 1.037 214 V CA -0.868 61.360 62.300 -0.120 0.000 0.908 214 V CB 1.397 33.186 31.823 -0.058 0.000 0.985 214 V HN 0.248 nan 8.190 nan 0.000 0.454 215 R N 2.048 122.462 120.500 -0.142 0.000 3.502 215 R HA -0.179 4.161 4.340 -0.000 0.000 0.266 215 R C 0.353 176.553 176.300 -0.166 0.000 1.077 215 R CA 0.371 56.326 56.100 -0.241 0.000 0.718 215 R CB -1.691 28.165 30.300 -0.740 0.000 1.120 215 R HN 0.907 nan 8.270 nan 0.000 0.457 216 N N 1.067 119.690 118.700 -0.128 0.000 2.492 216 N HA 0.011 4.751 4.740 -0.000 0.000 0.260 216 N C 0.763 176.236 175.510 -0.062 0.000 1.215 216 N CA 1.352 54.327 53.050 -0.125 0.000 0.923 216 N CB 0.772 39.167 38.487 -0.152 0.000 1.092 216 N HN 0.330 nan 8.380 nan 0.000 0.448 217 T N 0.247 114.769 114.554 -0.053 0.000 3.403 217 T HA 0.248 4.598 4.350 -0.000 0.000 0.308 217 T C 1.264 175.950 174.700 -0.023 0.000 0.952 217 T CA -0.344 61.757 62.100 0.001 0.000 0.970 217 T CB -0.485 68.430 68.868 0.079 0.000 1.189 217 T HN 0.390 nan 8.240 nan 0.000 0.528 218 L N 0.426 121.564 121.223 -0.142 0.000 2.575 218 L HA 0.484 4.824 4.340 -0.000 0.000 0.228 218 L C 2.114 178.916 176.870 -0.113 0.000 1.075 218 L CA 0.677 55.381 54.840 -0.228 0.000 0.867 218 L CB 0.042 41.666 42.059 -0.725 0.000 1.097 218 L HN 0.614 nan 8.230 nan 0.000 0.485 219 G N 0.169 108.916 108.800 -0.088 0.000 2.195 219 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 219 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 219 G C 0.054 175.036 174.900 0.136 0.000 0.984 219 G CA 0.341 45.476 45.100 0.059 0.000 0.633 219 G HN 0.444 nan 8.290 nan 0.000 0.525 220 Y N -1.756 118.499 120.300 -0.074 0.000 2.656 220 Y HA 0.736 5.286 4.550 -0.000 0.000 0.334 220 Y C -0.902 174.914 175.900 -0.141 0.000 1.179 220 Y CA -1.759 56.286 58.100 -0.092 0.000 1.050 220 Y CB 0.366 38.777 38.460 -0.083 0.000 1.308 220 Y HN -0.050 nan 8.280 nan 0.000 0.456 221 N N 1.234 119.890 118.700 -0.073 0.000 2.422 221 N HA 0.336 5.076 4.740 -0.000 0.000 0.266 221 N C -0.703 174.724 175.510 -0.139 0.000 1.007 221 N CA -0.532 52.398 53.050 -0.202 0.000 0.941 221 N CB 2.161 40.570 38.487 -0.130 0.000 1.115 221 N HN 0.600 nan 8.380 nan 0.000 0.492 222 V N 3.288 122.995 119.914 -0.344 0.000 2.843 222 V HA -0.129 3.991 4.120 -0.000 0.000 0.305 222 V C 1.806 177.845 176.094 -0.092 0.000 1.120 222 V CA 0.436 62.596 62.300 -0.235 0.000 1.254 222 V CB 0.199 31.688 31.823 -0.558 0.000 0.901 222 V HN 0.677 nan 8.190 nan 0.000 0.503 223 K N 3.228 123.617 120.400 -0.018 0.000 2.276 223 K HA 0.061 4.381 4.320 -0.000 0.000 0.198 223 K C 0.587 177.170 176.600 -0.028 0.000 1.052 223 K CA 0.534 56.805 56.287 -0.028 0.000 0.984 223 K CB -0.125 32.360 32.500 -0.025 0.000 0.836 223 K HN 0.534 nan 8.250 nan 0.000 0.490 224 N N 1.802 120.498 118.700 -0.006 0.000 2.626 224 N HA 0.118 4.858 4.740 -0.000 0.000 0.249 224 N C 0.435 176.008 175.510 0.106 0.000 1.021 224 N CA -0.254 52.805 53.050 0.016 0.000 0.886 224 N CB 1.522 39.979 38.487 -0.049 0.000 1.149 224 N HN 0.085 nan 8.380 nan 0.000 0.517 225 K N 2.833 123.292 120.400 0.098 0.000 2.063 225 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 225 K C 0.785 177.526 176.600 0.234 0.000 1.048 225 K CA 1.716 58.103 56.287 0.167 0.000 0.928 225 K CB 0.040 32.589 32.500 0.081 0.000 0.713 225 K HN 0.601 nan 8.250 nan 0.000 0.442 226 N N 0.101 118.933 118.700 0.221 0.000 2.120 226 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 226 N C 1.757 177.456 175.510 0.314 0.000 1.024 226 N CA 1.213 54.443 53.050 0.300 0.000 0.852 226 N CB -0.062 38.670 38.487 0.407 0.000 1.003 226 N HN 0.234 nan 8.380 nan 0.000 0.424 227 E N 0.862 121.247 120.200 0.309 0.000 2.072 227 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 227 E C 1.579 178.335 176.600 0.260 0.000 0.985 227 E CA 0.954 57.498 56.400 0.240 0.000 0.801 227 E CB -0.322 29.442 29.700 0.106 0.000 0.750 227 E HN 0.316 nan 8.360 nan 0.000 0.452 228 F N 0.841 120.871 119.950 0.133 0.000 2.102 228 F HA -0.091 4.436 4.527 0.000 0.000 0.298 228 F C 1.813 177.761 175.800 0.247 0.000 1.105 228 F CA 1.438 59.541 58.000 0.172 0.000 1.239 228 F CB -0.311 38.754 39.000 0.109 0.000 0.991 228 F HN 0.060 nan 8.300 nan 0.000 0.474 229 L N -0.082 121.199 121.223 0.097 0.000 2.141 229 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 229 L C 2.594 179.507 176.870 0.072 0.000 1.094 229 L CA 1.319 56.161 54.840 0.003 0.000 0.763 229 L CB -1.190 40.912 42.059 0.072 0.000 0.908 229 L HN 0.283 nan 8.230 nan 0.000 0.437 230 S N -0.321 115.446 115.700 0.112 0.000 2.440 230 S HA -0.256 4.214 4.470 -0.000 0.000 0.238 230 S C 1.585 176.204 174.600 0.033 0.000 1.010 230 S CA 1.020 59.281 58.200 0.102 0.000 0.972 230 S CB -0.436 62.834 63.200 0.117 0.000 0.774 230 S HN 0.567 nan 8.310 nan 0.000 0.501 231 Q N 0.011 119.788 119.800 -0.039 0.000 2.322 231 Q HA 0.288 4.628 4.340 -0.000 0.000 0.203 231 Q C -0.858 174.775 176.000 -0.612 0.000 0.923 231 Q CA 0.154 55.781 55.803 -0.294 0.000 0.949 231 Q CB 0.007 28.506 28.738 -0.397 0.000 1.039 231 Q HN 0.691 nan 8.270 nan 0.000 0.496 232 Y N -1.246 118.986 120.300 -0.113 0.000 2.605 232 Y HA 0.283 4.833 4.550 0.000 0.000 0.343 232 Y C 0.768 176.631 175.900 -0.062 0.000 1.036 232 Y CA -1.269 56.780 58.100 -0.084 0.000 1.065 232 Y CB 1.237 39.612 38.460 -0.142 0.000 1.288 232 Y HN -0.307 nan 8.280 nan 0.000 0.481 233 K N 0.552 121.018 120.400 0.110 0.000 2.296 233 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 233 K C -0.887 175.503 176.600 -0.351 0.000 1.048 233 K CA 1.058 57.297 56.287 -0.080 0.000 0.966 233 K CB 0.171 32.552 32.500 -0.199 0.000 0.754 233 K HN 0.338 nan 8.250 nan 0.000 0.466 234 F N -0.363 119.570 119.950 -0.028 0.000 2.613 234 F HA 0.289 4.816 4.527 0.000 0.000 0.310 234 F C -0.562 175.142 175.800 -0.161 0.000 1.085 234 F CA -1.501 56.425 58.000 -0.123 0.000 0.945 234 F CB 1.342 40.167 39.000 -0.292 0.000 1.298 234 F HN -0.246 nan 8.300 nan 0.000 0.455 235 N N 1.450 120.207 118.700 0.095 0.000 2.399 235 N HA 0.425 5.165 4.740 -0.000 0.000 0.280 235 N C -1.781 173.782 175.510 0.088 0.000 1.008 235 N CA -0.523 52.550 53.050 0.038 0.000 0.894 235 N CB 1.343 39.841 38.487 0.019 0.000 1.273 235 N HN 0.588 nan 8.380 nan 0.000 0.486 236 L N 4.534 125.821 121.223 0.106 0.000 2.407 236 L HA 0.299 4.639 4.340 -0.000 0.000 0.282 236 L C -0.466 176.555 176.870 0.253 0.000 1.110 236 L CA -0.149 54.781 54.840 0.150 0.000 0.863 236 L CB -0.408 41.717 42.059 0.110 0.000 1.207 236 L HN 0.756 nan 8.230 nan 0.000 0.454 237 C N 6.650 126.116 119.300 0.277 0.000 2.364 237 C HA 0.426 4.886 4.460 -0.000 0.000 0.405 237 C C -0.429 174.731 174.990 0.283 0.000 1.122 237 C CA -0.699 58.466 59.018 0.244 0.000 1.601 237 C CB -1.843 25.991 27.740 0.157 0.000 1.601 237 C HN 0.567 nan 8.230 nan 0.000 0.509 238 F N 3.109 123.052 119.950 -0.011 0.000 2.427 238 F HA 0.454 4.981 4.527 -0.000 0.000 0.346 238 F C 0.845 176.680 175.800 0.058 0.000 1.120 238 F CA -0.725 57.268 58.000 -0.011 0.000 1.033 238 F CB 0.964 39.975 39.000 0.018 0.000 1.126 238 F HN 0.374 nan 8.300 nan 0.000 0.462 239 E N 1.236 121.491 120.200 0.092 0.000 2.409 239 E HA -0.042 4.308 4.350 -0.000 0.000 0.257 239 E C 0.725 177.529 176.600 0.339 0.000 1.150 239 E CA 0.060 56.522 56.400 0.104 0.000 0.942 239 E CB 0.423 30.076 29.700 -0.079 0.000 0.979 239 E HN 0.713 nan 8.360 nan 0.000 0.447 240 N N -1.247 117.649 118.700 0.326 0.000 2.461 240 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 240 N C -0.184 175.540 175.510 0.356 0.000 1.134 240 N CA 0.324 53.566 53.050 0.319 0.000 0.878 240 N CB 0.303 38.924 38.487 0.223 0.000 0.972 240 N HN 0.398 nan 8.380 nan 0.000 0.456 241 T N -4.526 110.273 114.554 0.408 0.000 2.840 241 T HA 0.157 4.507 4.350 -0.000 0.000 0.317 241 T C -1.441 173.386 174.700 0.212 0.000 1.401 241 T CA -1.088 61.217 62.100 0.342 0.000 1.028 241 T CB 1.756 70.710 68.868 0.143 0.000 1.317 241 T HN 0.129 nan 8.240 nan 0.000 0.495 242 Q N 0.244 120.097 119.800 0.088 0.000 2.293 242 Q HA 0.590 4.930 4.340 -0.000 0.000 0.251 242 Q C -0.308 175.656 176.000 -0.060 0.000 0.930 242 Q CA -0.430 55.246 55.803 -0.212 0.000 0.893 242 Q CB 0.614 29.211 28.738 -0.235 0.000 1.215 242 Q HN 1.159 nan 8.270 nan 0.000 0.425 243 G N 2.570 111.328 108.800 -0.070 0.000 2.768 243 G HA2 0.270 4.230 3.960 -0.000 0.000 0.297 243 G HA3 0.270 4.230 3.960 -0.000 0.000 0.297 243 G C -1.963 172.960 174.900 0.038 0.000 1.430 243 G CA -0.628 44.497 45.100 0.041 0.000 1.030 243 G HN 0.538 nan 8.290 nan 0.000 0.553 244 Y N 1.236 121.543 120.300 0.011 0.000 2.605 244 Y HA 0.354 4.904 4.550 -0.000 0.000 0.336 244 Y C 1.628 177.611 175.900 0.138 0.000 1.111 244 Y CA 1.675 59.794 58.100 0.032 0.000 1.422 244 Y CB 1.323 39.794 38.460 0.019 0.000 1.193 244 Y HN 1.323 nan 8.280 nan 0.000 0.526 245 G N 2.658 111.589 108.800 0.218 0.000 2.195 245 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.246 245 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.246 245 G C -0.077 175.075 174.900 0.420 0.000 0.984 245 G CA -0.259 45.044 45.100 0.337 0.000 0.633 245 G HN 0.575 nan 8.290 nan 0.000 0.525 246 Y N 1.976 122.324 120.300 0.080 0.000 2.573 246 Y HA 0.499 5.049 4.550 0.000 0.000 0.346 246 Y C -0.005 175.872 175.900 -0.039 0.000 1.198 246 Y CA -0.825 57.129 58.100 -0.244 0.000 1.627 246 Y CB 0.138 38.387 38.460 -0.352 0.000 1.457 246 Y HN 0.151 nan 8.280 nan 0.000 0.483 247 V N 6.345 126.270 119.914 0.017 0.000 2.380 247 V HA 0.293 4.413 4.120 -0.000 0.000 0.286 247 V C 0.301 176.583 176.094 0.313 0.000 1.015 247 V CA -0.346 62.065 62.300 0.186 0.000 0.834 247 V CB 1.310 33.402 31.823 0.450 0.000 1.009 247 V HN 0.754 nan 8.190 nan 0.000 0.428 248 T N 0.733 115.308 114.554 0.035 0.000 2.920 248 T HA 0.260 4.610 4.350 -0.000 0.000 0.292 248 T C 1.273 176.101 174.700 0.213 0.000 1.093 248 T CA 0.228 62.418 62.100 0.150 0.000 0.944 248 T CB 0.726 69.559 68.868 -0.058 0.000 1.605 248 T HN 0.619 nan 8.240 nan 0.000 0.590 249 E N 0.757 121.054 120.200 0.162 0.000 2.333 249 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 249 E C 1.591 178.227 176.600 0.060 0.000 1.007 249 E CA 1.098 57.572 56.400 0.123 0.000 0.845 249 E CB -0.466 29.280 29.700 0.076 0.000 0.766 249 E HN 0.759 nan 8.360 nan 0.000 0.507 250 K N 0.799 121.227 120.400 0.046 0.000 2.032 250 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 250 K C 2.391 178.972 176.600 -0.033 0.000 1.048 250 K CA 1.709 58.008 56.287 0.021 0.000 0.927 250 K CB -0.323 32.205 32.500 0.047 0.000 0.712 250 K HN 0.151 nan 8.250 nan 0.000 0.441 251 I N 1.054 121.577 120.570 -0.078 0.000 2.493 251 I HA -0.231 3.939 4.170 -0.000 0.000 0.254 251 I C 1.669 177.580 176.117 -0.344 0.000 1.160 251 I CA 0.828 61.934 61.300 -0.324 0.000 1.445 251 I CB 0.115 37.739 38.000 -0.627 0.000 1.086 251 I HN 0.164 nan 8.210 nan 0.000 0.433 252 I N 0.747 121.247 120.570 -0.115 0.000 2.202 252 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 252 I C 2.083 178.217 176.117 0.029 0.000 1.091 252 I CA 1.418 62.753 61.300 0.058 0.000 1.368 252 I CB -1.447 36.621 38.000 0.113 0.000 1.058 252 I HN 0.254 nan 8.210 nan 0.000 0.410 253 D N 1.225 121.608 120.400 -0.029 0.000 2.149 253 D HA -0.152 4.487 4.640 -0.000 0.000 0.198 253 D C 2.235 178.554 176.300 0.033 0.000 0.990 253 D CA 1.599 55.592 54.000 -0.012 0.000 0.839 253 D CB -0.000 40.792 40.800 -0.013 0.000 0.948 253 D HN 0.323 nan 8.370 nan 0.000 0.460 254 A N -0.195 122.588 122.820 -0.061 0.000 1.898 254 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 254 A C 2.113 179.657 177.584 -0.067 0.000 1.181 254 A CA 0.955 52.932 52.037 -0.100 0.000 0.620 254 A CB -0.996 17.868 19.000 -0.227 0.000 0.819 254 A HN 0.283 nan 8.150 nan 0.000 0.442 255 Y N -1.997 118.320 120.300 0.027 0.000 2.114 255 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 255 Y C 2.238 178.234 175.900 0.161 0.000 1.143 255 Y CA 1.541 59.704 58.100 0.104 0.000 1.135 255 Y CB -0.452 38.104 38.460 0.159 0.000 0.980 255 Y HN 0.393 nan 8.280 nan 0.000 0.499 256 F N 0.405 120.325 119.950 -0.050 0.000 2.154 256 F HA -0.256 4.271 4.527 0.000 0.000 0.301 256 F C 2.110 177.889 175.800 -0.035 0.000 1.087 256 F CA 1.709 59.395 58.000 -0.524 0.000 1.274 256 F CB -0.274 38.284 39.000 -0.736 0.000 1.009 256 F HN -0.200 nan 8.300 nan 0.000 0.485 257 S N -1.387 114.434 115.700 0.202 0.000 2.671 257 S HA -0.023 4.446 4.470 -0.000 0.000 0.220 257 S C -0.067 174.669 174.600 0.226 0.000 0.951 257 S CA 0.546 58.860 58.200 0.191 0.000 0.932 257 S CB -0.837 62.480 63.200 0.195 0.000 0.777 257 S HN 0.629 nan 8.310 nan 0.000 0.508 258 H N 1.063 120.197 119.070 0.107 0.000 2.770 258 H HA -0.159 4.397 4.556 -0.000 0.000 0.309 258 H C -0.026 175.328 175.328 0.042 0.000 1.206 258 H CA 1.100 57.212 56.048 0.106 0.000 1.147 258 H CB -1.532 28.290 29.762 0.101 0.000 1.422 258 H HN 0.313 nan 8.280 nan 0.000 0.420 259 T N -0.114 114.432 114.554 -0.014 0.000 2.907 259 T HA 0.569 4.919 4.350 -0.000 0.000 0.292 259 T C 0.321 174.927 174.700 -0.157 0.000 1.043 259 T CA -0.659 61.387 62.100 -0.091 0.000 1.003 259 T CB 1.068 69.929 68.868 -0.013 0.000 1.084 259 T HN 0.310 nan 8.240 nan 0.000 0.483 260 I N 5.155 125.583 120.570 -0.237 0.000 2.452 260 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 260 I C -2.061 174.068 176.117 0.020 0.000 1.079 260 I CA -2.063 59.141 61.300 -0.159 0.000 1.387 260 I CB 1.270 39.107 38.000 -0.271 0.000 1.404 260 I HN 0.447 nan 8.210 nan 0.000 0.522 261 P HA 0.230 nan 4.420 nan 0.000 0.276 261 P C -0.637 176.789 177.300 0.211 0.000 1.235 261 P CA -0.012 63.082 63.100 -0.010 0.000 0.772 261 P CB 0.525 32.052 31.700 -0.288 0.000 0.871 262 I N 4.134 124.839 120.570 0.226 0.000 2.328 262 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 262 I C -0.307 175.988 176.117 0.296 0.000 1.012 262 I CA -0.769 60.690 61.300 0.266 0.000 1.195 262 I CB 0.433 38.541 38.000 0.179 0.000 1.350 262 I HN 0.356 nan 8.210 nan 0.000 0.464 263 Y N 6.713 127.126 120.300 0.188 0.000 2.446 263 Y HA 0.560 5.110 4.550 -0.000 0.000 0.338 263 Y C -1.280 174.516 175.900 -0.174 0.000 1.055 263 Y CA -0.672 57.459 58.100 0.051 0.000 1.101 263 Y CB 1.835 40.319 38.460 0.040 0.000 1.221 263 Y HN 0.608 nan 8.280 nan 0.000 0.460 264 W N 5.856 126.199 121.300 -1.595 0.000 3.573 264 W HA 0.537 5.197 4.660 -0.000 0.000 0.306 264 W C -0.501 175.255 176.519 -1.270 0.000 1.227 264 W CA 0.086 56.476 57.345 -1.592 0.000 1.212 264 W CB 1.634 29.562 29.460 -2.553 0.000 1.331 264 W HN 0.865 nan 8.180 nan 0.000 0.524 265 G N 1.507 109.662 108.800 -1.075 0.000 3.620 265 G HA2 0.015 3.975 3.960 -0.000 0.000 0.112 265 G HA3 0.015 3.975 3.960 -0.000 0.000 0.112 265 G C -0.379 174.205 174.900 -0.527 0.000 2.274 265 G CA -0.010 44.575 45.100 -0.858 0.000 1.052 265 G HN 0.824 nan 8.290 nan 0.000 0.298 266 S N 2.713 118.337 115.700 -0.127 0.000 2.439 266 S HA 0.579 5.049 4.470 -0.000 0.000 0.282 266 S C -1.335 172.890 174.600 -0.624 0.000 1.170 266 S CA -0.860 57.172 58.200 -0.280 0.000 1.054 266 S CB 1.636 64.822 63.200 -0.023 0.000 0.956 266 S HN 0.093 nan 8.310 nan 0.000 0.490 267 P HA -0.013 nan 4.420 nan 0.000 0.230 267 P C 0.668 177.641 177.300 -0.546 0.000 1.158 267 P CA 0.548 62.911 63.100 -1.228 0.000 0.769 267 P CB 0.069 31.041 31.700 -1.214 0.000 0.807 268 S N -2.411 113.042 115.700 -0.412 0.000 2.582 268 S HA 0.090 4.560 4.470 -0.000 0.000 0.234 268 S C 1.516 176.062 174.600 -0.090 0.000 0.961 268 S CA -0.322 57.793 58.200 -0.142 0.000 0.953 268 S CB -0.978 62.224 63.200 0.003 0.000 0.800 268 S HN -0.060 nan 8.310 nan 0.000 0.471 269 V N 2.147 122.017 119.914 -0.073 0.000 2.453 269 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 269 V C 2.581 178.707 176.094 0.053 0.000 1.068 269 V CA 2.098 64.372 62.300 -0.044 0.000 1.070 269 V CB -1.139 30.548 31.823 -0.227 0.000 0.664 269 V HN 0.698 nan 8.190 nan 0.000 0.461 270 A N -0.905 121.977 122.820 0.103 0.000 2.178 270 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 270 A C 2.166 179.728 177.584 -0.037 0.000 1.157 270 A CA 1.768 53.873 52.037 0.113 0.000 0.689 270 A CB -0.435 18.592 19.000 0.044 0.000 0.787 270 A HN 0.664 nan 8.150 nan 0.000 0.465 271 K N -0.399 119.902 120.400 -0.166 0.000 2.116 271 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 271 K C 1.033 177.419 176.600 -0.357 0.000 1.052 271 K CA 1.262 57.307 56.287 -0.404 0.000 0.952 271 K CB -0.069 31.901 32.500 -0.883 0.000 0.729 271 K HN 0.456 nan 8.250 nan 0.000 0.446 272 D N -0.449 119.787 120.400 -0.274 0.000 2.213 272 D HA 0.014 4.654 4.640 -0.000 0.000 0.205 272 D C -0.024 175.720 176.300 -0.927 0.000 0.961 272 D CA 0.952 54.700 54.000 -0.419 0.000 0.853 272 D CB 0.346 40.925 40.800 -0.369 0.000 0.967 272 D HN -0.016 nan 8.370 nan 0.000 0.496 273 F N 0.304 120.163 119.950 -0.151 0.000 2.576 273 F HA 0.188 4.715 4.527 -0.000 0.000 0.313 273 F C 0.462 176.303 175.800 0.067 0.000 1.078 273 F CA -1.207 56.710 58.000 -0.138 0.000 0.921 273 F CB 1.070 39.920 39.000 -0.250 0.000 1.232 273 F HN -0.329 nan 8.300 nan 0.000 0.459 274 N N 4.719 123.531 118.700 0.187 0.000 2.374 274 N HA 0.004 4.743 4.740 -0.000 0.000 0.269 274 N C -1.654 174.045 175.510 0.315 0.000 1.310 274 N CA -0.951 52.190 53.050 0.152 0.000 0.877 274 N CB 0.912 39.436 38.487 0.061 0.000 1.096 274 N HN 0.250 nan 8.380 nan 0.000 0.484 275 P HA -0.123 nan 4.420 nan 0.000 0.228 275 P C 0.126 177.303 177.300 -0.205 0.000 1.151 275 P CA 1.188 64.181 63.100 -0.178 0.000 0.770 275 P CB 0.196 31.791 31.700 -0.175 0.000 0.786 276 K N 0.132 120.521 120.400 -0.019 0.000 2.459 276 K HA 0.047 4.367 4.320 -0.000 0.000 0.193 276 K C 1.858 178.506 176.600 0.080 0.000 1.030 276 K CA 0.942 57.239 56.287 0.016 0.000 1.026 276 K CB -0.096 32.425 32.500 0.036 0.000 0.809 276 K HN 0.191 nan 8.250 nan 0.000 0.504 277 S N 0.318 116.131 115.700 0.189 0.000 2.575 277 S HA 0.095 4.565 4.470 -0.000 0.000 0.215 277 S C 0.220 175.108 174.600 0.479 0.000 0.966 277 S CA -0.644 57.748 58.200 0.319 0.000 0.911 277 S CB -0.563 62.858 63.200 0.367 0.000 0.780 277 S HN 0.301 nan 8.310 nan 0.000 0.514 278 F N -2.199 117.839 119.950 0.146 0.000 2.807 278 F HA 0.686 5.213 4.527 -0.000 0.000 0.316 278 F C -1.605 174.319 175.800 0.206 0.000 1.162 278 F CA -1.706 56.371 58.000 0.128 0.000 0.910 278 F CB 0.979 40.013 39.000 0.055 0.000 1.314 278 F HN -0.238 nan 8.300 nan 0.000 0.454 279 V N 2.607 122.723 119.914 0.337 0.000 2.432 279 V HA 0.264 4.384 4.120 -0.000 0.000 0.271 279 V C -0.485 175.815 176.094 0.342 0.000 1.046 279 V CA -0.365 62.140 62.300 0.342 0.000 0.945 279 V CB 0.781 32.837 31.823 0.388 0.000 0.992 279 V HN 0.685 nan 8.190 nan 0.000 0.471 280 N N 4.682 123.454 118.700 0.120 0.000 2.546 280 N HA 0.206 4.946 4.740 -0.000 0.000 0.238 280 N C 0.592 176.232 175.510 0.217 0.000 0.984 280 N CA -0.297 52.883 53.050 0.216 0.000 0.935 280 N CB 1.713 40.173 38.487 -0.046 0.000 1.122 280 N HN 0.315 nan 8.380 nan 0.000 0.510 281 V N 3.082 123.120 119.914 0.207 0.000 2.688 281 V HA -0.205 3.915 4.120 -0.000 0.000 0.256 281 V C 1.800 177.992 176.094 0.164 0.000 1.084 281 V CA 1.380 63.804 62.300 0.206 0.000 1.103 281 V CB -0.852 30.883 31.823 -0.146 0.000 0.688 281 V HN 0.722 nan 8.190 nan 0.000 0.480 282 H N -0.279 118.895 119.070 0.173 0.000 2.521 282 H HA -0.087 4.469 4.556 -0.000 0.000 0.286 282 H C 1.849 177.160 175.328 -0.028 0.000 1.034 282 H CA 1.307 57.405 56.048 0.085 0.000 1.278 282 H CB -0.065 29.681 29.762 -0.027 0.000 1.386 282 H HN 0.470 nan 8.280 nan 0.000 0.567 283 D N 0.030 120.354 120.400 -0.126 0.000 2.348 283 D HA -0.027 4.613 4.640 -0.000 0.000 0.216 283 D C 0.151 176.100 176.300 -0.585 0.000 0.970 283 D CA 0.477 54.211 54.000 -0.442 0.000 0.889 283 D CB -0.112 40.216 40.800 -0.786 0.000 0.912 283 D HN 0.122 nan 8.370 nan 0.000 0.524 284 F N -0.018 119.974 119.950 0.070 0.000 2.450 284 F HA 0.267 4.794 4.527 -0.000 0.000 0.328 284 F C 1.757 177.626 175.800 0.116 0.000 1.068 284 F CA -1.051 56.996 58.000 0.079 0.000 1.007 284 F CB 1.080 40.142 39.000 0.104 0.000 1.251 284 F HN -0.368 nan 8.300 nan 0.000 0.492 285 K N 0.190 120.764 120.400 0.290 0.000 2.365 285 K HA 0.038 4.357 4.320 -0.000 0.000 0.197 285 K C -0.596 176.125 176.600 0.202 0.000 1.042 285 K CA 0.957 57.361 56.287 0.196 0.000 0.987 285 K CB -0.149 32.432 32.500 0.135 0.000 0.779 285 K HN 0.849 nan 8.250 nan 0.000 0.484 286 N N -2.160 116.703 118.700 0.271 0.000 3.020 286 N HA 0.105 4.845 4.740 -0.000 0.000 0.248 286 N C 0.010 175.786 175.510 0.444 0.000 1.480 286 N CA -0.888 52.310 53.050 0.247 0.000 0.874 286 N CB -0.181 38.376 38.487 0.118 0.000 1.433 286 N HN -0.155 nan 8.380 nan 0.000 0.530 287 F N -0.670 119.363 119.950 0.137 0.000 2.134 287 F HA -0.175 4.352 4.527 0.000 0.000 0.299 287 F C 1.901 177.743 175.800 0.070 0.000 1.097 287 F CA 1.324 59.433 58.000 0.180 0.000 1.264 287 F CB -0.034 39.081 39.000 0.192 0.000 1.001 287 F HN 0.661 nan 8.300 nan 0.000 0.479 288 D N 0.625 121.151 120.400 0.211 0.000 2.133 288 D HA -0.237 4.403 4.640 -0.000 0.000 0.192 288 D C 1.848 178.151 176.300 0.005 0.000 1.001 288 D CA 1.835 55.874 54.000 0.065 0.000 0.844 288 D CB -0.178 40.648 40.800 0.043 0.000 0.944 288 D HN 0.288 nan 8.370 nan 0.000 0.447 289 E N -0.485 119.728 120.200 0.021 0.000 2.160 289 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 289 E C 2.054 178.369 176.600 -0.476 0.000 0.991 289 E CA 0.926 57.276 56.400 -0.083 0.000 0.810 289 E CB -0.155 29.601 29.700 0.093 0.000 0.742 289 E HN 0.442 nan 8.360 nan 0.000 0.466 290 A N 0.918 123.422 122.820 -0.526 0.000 1.930 290 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 290 A C 2.104 179.504 177.584 -0.307 0.000 1.176 290 A CA 0.537 52.036 52.037 -0.896 0.000 0.632 290 A CB -0.326 18.508 19.000 -0.278 0.000 0.819 290 A HN 0.101 nan 8.150 nan 0.000 0.445 291 I N -0.078 120.426 120.570 -0.110 0.000 2.361 291 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 291 I C 1.913 177.977 176.117 -0.089 0.000 1.133 291 I CA 1.491 62.738 61.300 -0.088 0.000 1.413 291 I CB -0.361 37.558 38.000 -0.135 0.000 1.073 291 I HN 0.251 nan 8.210 nan 0.000 0.424 292 D N 0.043 120.386 120.400 -0.095 0.000 2.097 292 D HA -0.250 4.389 4.640 -0.000 0.000 0.195 292 D C 1.967 178.295 176.300 0.046 0.000 0.989 292 D CA 1.311 55.294 54.000 -0.028 0.000 0.827 292 D CB -0.207 40.576 40.800 -0.028 0.000 0.966 292 D HN 0.294 nan 8.370 nan 0.000 0.456 293 Y N 0.964 121.158 120.300 -0.177 0.000 2.181 293 Y HA -0.100 4.450 4.550 -0.000 0.000 0.288 293 Y C 1.956 177.901 175.900 0.076 0.000 1.146 293 Y CA 1.059 59.122 58.100 -0.061 0.000 1.164 293 Y CB -0.399 37.974 38.460 -0.144 0.000 0.982 293 Y HN 0.001 nan 8.280 nan 0.000 0.515 294 I N -0.041 120.484 120.570 -0.075 0.000 2.179 294 I HA -0.352 3.818 4.170 -0.000 0.000 0.242 294 I C 2.486 178.560 176.117 -0.071 0.000 1.088 294 I CA 1.614 62.803 61.300 -0.184 0.000 1.357 294 I CB -0.469 37.413 38.000 -0.197 0.000 1.051 294 I HN 0.110 nan 8.210 nan 0.000 0.409 295 K N 0.092 120.485 120.400 -0.012 0.000 2.044 295 K HA -0.283 4.037 4.320 -0.000 0.000 0.210 295 K C 2.259 178.944 176.600 0.142 0.000 1.049 295 K CA 2.175 58.482 56.287 0.034 0.000 0.927 295 K CB -0.488 32.015 32.500 0.006 0.000 0.713 295 K HN 0.293 nan 8.250 nan 0.000 0.443 296 Y N 1.694 122.010 120.300 0.027 0.000 2.128 296 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 296 Y C 1.853 177.818 175.900 0.109 0.000 1.154 296 Y CA 1.386 59.513 58.100 0.046 0.000 1.149 296 Y CB -0.323 38.103 38.460 -0.057 0.000 0.976 296 Y HN -0.029 nan 8.280 nan 0.000 0.505 297 L N -0.559 120.764 121.223 0.167 0.000 2.079 297 L HA -0.288 4.052 4.340 -0.000 0.000 0.210 297 L C 2.547 179.677 176.870 0.433 0.000 1.081 297 L CA 1.895 56.884 54.840 0.248 0.000 0.752 297 L CB -0.806 41.435 42.059 0.304 0.000 0.896 297 L HN 0.430 nan 8.230 nan 0.000 0.433 298 H N -0.548 118.722 119.070 0.334 0.000 2.559 298 H HA -0.084 4.472 4.556 0.000 0.000 0.273 298 H C 1.508 176.876 175.328 0.067 0.000 1.000 298 H CA 1.371 57.606 56.048 0.312 0.000 1.195 298 H CB 0.452 30.391 29.762 0.295 0.000 1.368 298 H HN 0.420 nan 8.280 nan 0.000 0.592 299 T N -3.512 111.070 114.554 0.046 0.000 3.058 299 T HA 0.096 4.446 4.350 -0.000 0.000 0.278 299 T C 0.239 174.797 174.700 -0.237 0.000 0.974 299 T CA -0.425 61.596 62.100 -0.131 0.000 0.893 299 T CB 0.010 68.821 68.868 -0.094 0.000 1.138 299 T HN 0.289 nan 8.240 nan 0.000 0.529 300 H N 2.478 121.403 119.070 -0.241 0.000 2.645 300 H HA 0.297 4.853 4.556 -0.000 0.000 0.257 300 H C 0.999 176.278 175.328 -0.083 0.000 1.269 300 H CA -0.489 55.411 56.048 -0.246 0.000 1.409 300 H CB 1.340 30.778 29.762 -0.539 0.000 1.434 300 H HN 0.415 nan 8.280 nan 0.000 0.505 301 K N 0.988 121.387 120.400 -0.001 0.000 2.127 301 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 301 K C 0.826 177.504 176.600 0.130 0.000 1.047 301 K CA 1.395 57.711 56.287 0.049 0.000 0.927 301 K CB 0.198 32.690 32.500 -0.013 0.000 0.716 301 K HN 0.212 nan 8.250 nan 0.000 0.450 302 N N 1.255 120.023 118.700 0.113 0.000 2.216 302 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 302 N C 1.887 177.485 175.510 0.147 0.000 1.017 302 N CA 1.457 54.584 53.050 0.130 0.000 0.861 302 N CB -0.277 38.280 38.487 0.117 0.000 0.986 302 N HN 0.419 nan 8.380 nan 0.000 0.428 303 A N 0.186 123.109 122.820 0.173 0.000 1.897 303 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 303 A C 2.137 179.809 177.584 0.147 0.000 1.181 303 A CA 0.830 52.981 52.037 0.190 0.000 0.620 303 A CB -0.927 18.239 19.000 0.276 0.000 0.821 303 A HN 0.374 nan 8.150 nan 0.000 0.443 304 Y N 0.627 120.954 120.300 0.045 0.000 2.181 304 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 304 Y C 1.911 177.750 175.900 -0.102 0.000 1.146 304 Y CA 1.891 59.983 58.100 -0.014 0.000 1.164 304 Y CB -0.305 38.144 38.460 -0.018 0.000 0.982 304 Y HN 0.206 nan 8.280 nan 0.000 0.515 305 L N -0.090 121.173 121.223 0.067 0.000 2.046 305 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 305 L C 2.215 178.985 176.870 -0.166 0.000 1.077 305 L CA 1.526 56.305 54.840 -0.101 0.000 0.747 305 L CB -0.658 41.473 42.059 0.120 0.000 0.896 305 L HN 0.248 nan 8.230 nan 0.000 0.432 306 D N -0.204 120.199 120.400 0.005 0.000 2.104 306 D HA -0.277 4.363 4.640 -0.000 0.000 0.194 306 D C 2.123 178.412 176.300 -0.018 0.000 0.994 306 D CA 1.616 55.650 54.000 0.056 0.000 0.830 306 D CB -0.114 40.738 40.800 0.087 0.000 0.959 306 D HN 0.331 nan 8.370 nan 0.000 0.452 307 M N 0.191 119.735 119.600 -0.094 0.000 2.175 307 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 307 M C 2.065 178.241 176.300 -0.206 0.000 1.063 307 M CA 0.927 56.165 55.300 -0.103 0.000 1.119 307 M CB 0.074 32.615 32.600 -0.098 0.000 1.377 307 M HN -0.012 nan 8.290 nan 0.000 0.415 308 L N -0.345 120.591 121.223 -0.479 0.000 2.201 308 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 308 L C 1.101 177.736 176.870 -0.390 0.000 1.105 308 L CA 1.737 56.219 54.840 -0.596 0.000 0.775 308 L CB -0.522 40.952 42.059 -0.975 0.000 0.913 308 L HN 0.345 nan 8.230 nan 0.000 0.440 309 Y N -0.657 119.607 120.300 -0.060 0.000 2.457 309 Y HA 0.271 4.821 4.550 0.000 0.000 0.263 309 Y C 1.076 176.982 175.900 0.010 0.000 1.164 309 Y CA -1.067 57.035 58.100 0.002 0.000 1.274 309 Y CB -0.467 38.008 38.460 0.026 0.000 1.097 309 Y HN 0.092 nan 8.280 nan 0.000 0.523 310 E N 1.122 121.388 120.200 0.110 0.000 2.404 310 E HA -0.054 4.296 4.350 -0.000 0.000 0.261 310 E C 0.012 176.636 176.600 0.040 0.000 1.074 310 E CA -0.186 56.261 56.400 0.079 0.000 0.917 310 E CB 0.618 30.361 29.700 0.071 0.000 0.965 310 E HN 0.119 nan 8.360 nan 0.000 0.433 311 N N 2.539 121.238 118.700 -0.002 0.000 2.483 311 N HA 0.013 4.753 4.740 -0.000 0.000 0.264 311 N C -1.974 173.458 175.510 -0.129 0.000 1.197 311 N CA -1.430 51.575 53.050 -0.075 0.000 0.927 311 N CB 0.934 39.366 38.487 -0.090 0.000 1.065 311 N HN 0.053 nan 8.380 nan 0.000 0.461 312 P HA -0.012 nan 4.420 nan 0.000 0.220 312 P C -0.079 177.098 177.300 -0.204 0.000 1.148 312 P CA 1.047 63.845 63.100 -0.504 0.000 0.803 312 P CB 0.314 31.310 31.700 -1.173 0.000 0.782 313 L N -0.776 120.286 121.223 -0.268 0.000 2.360 313 L HA 0.241 4.581 4.340 -0.000 0.000 0.271 313 L C 0.590 177.257 176.870 -0.338 0.000 1.057 313 L CA -0.915 53.700 54.840 -0.376 0.000 0.803 313 L CB 0.831 42.561 42.059 -0.549 0.000 1.207 313 L HN -0.186 nan 8.230 nan 0.000 0.445 314 N N -0.199 118.211 118.700 -0.483 0.000 2.424 314 N HA 0.358 5.098 4.740 -0.000 0.000 0.257 314 N C -0.540 174.738 175.510 -0.387 0.000 1.250 314 N CA -0.178 52.646 53.050 -0.377 0.000 0.946 314 N CB 0.867 39.126 38.487 -0.380 0.000 1.175 314 N HN 0.636 nan 8.380 nan 0.000 0.477 315 T N -1.421 113.118 114.554 -0.024 0.000 2.893 315 T HA 0.681 5.031 4.350 -0.000 0.000 0.293 315 T C -1.034 173.838 174.700 0.285 0.000 1.027 315 T CA -0.855 61.333 62.100 0.145 0.000 0.988 315 T CB 1.050 69.948 68.868 0.050 0.000 1.043 315 T HN 0.356 nan 8.240 nan 0.000 0.461 316 L N 1.755 123.143 121.223 0.274 0.000 2.472 316 L HA 0.605 4.945 4.340 -0.000 0.000 0.260 316 L C -1.080 175.813 176.870 0.038 0.000 0.963 316 L CA 0.057 54.958 54.840 0.102 0.000 0.829 316 L CB 1.819 43.850 42.059 -0.046 0.000 1.348 316 L HN 0.821 nan 8.230 nan 0.000 0.408 317 D N 3.884 124.292 120.400 0.014 0.000 2.772 317 D HA -0.179 4.461 4.640 -0.000 0.000 0.233 317 D C 0.998 177.306 176.300 0.015 0.000 1.143 317 D CA 1.701 55.703 54.000 0.003 0.000 0.700 317 D CB -1.201 39.589 40.800 -0.017 0.000 1.076 317 D HN 1.423 nan 8.370 nan 0.000 0.430 318 G N -0.181 108.633 108.800 0.025 0.000 2.168 318 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.257 318 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.257 318 G C 0.228 175.143 174.900 0.025 0.000 0.997 318 G CA 0.947 46.061 45.100 0.022 0.000 0.708 318 G HN 0.601 nan 8.290 nan 0.000 0.520 319 K N -0.151 120.277 120.400 0.046 0.000 2.482 319 K HA 0.696 5.016 4.320 -0.000 0.000 0.251 319 K C 0.488 177.142 176.600 0.090 0.000 0.936 319 K CA -0.250 56.067 56.287 0.049 0.000 0.791 319 K CB 1.467 33.995 32.500 0.048 0.000 1.213 319 K HN 0.655 nan 8.250 nan 0.000 0.428 320 A N 2.849 125.674 122.820 0.008 0.000 2.483 320 A HA 0.303 4.623 4.320 -0.000 0.000 0.238 320 A C -0.936 176.622 177.584 -0.043 0.000 1.070 320 A CA 0.406 52.388 52.037 -0.092 0.000 0.770 320 A CB -0.251 18.635 19.000 -0.190 0.000 1.008 320 A HN 0.705 nan 8.150 nan 0.000 0.497 321 Y N -1.656 118.512 120.300 -0.219 0.000 2.609 321 Y HA 0.711 5.261 4.550 -0.000 0.000 0.336 321 Y C -1.302 174.426 175.900 -0.286 0.000 1.129 321 Y CA -1.927 56.063 58.100 -0.183 0.000 1.040 321 Y CB 0.812 39.250 38.460 -0.036 0.000 1.310 321 Y HN 0.447 nan 8.280 nan 0.000 0.460 322 F N 2.297 122.378 119.950 0.218 0.000 2.404 322 F HA 0.309 4.836 4.527 -0.000 0.000 0.339 322 F C -0.013 175.997 175.800 0.351 0.000 1.105 322 F CA -0.748 57.352 58.000 0.167 0.000 1.087 322 F CB 0.681 39.801 39.000 0.201 0.000 1.143 322 F HN 0.603 nan 8.300 nan 0.000 0.491 323 Y N 3.890 124.392 120.300 0.336 0.000 2.895 323 Y HA -0.115 4.435 4.550 -0.000 0.000 0.334 323 Y C 0.959 177.000 175.900 0.235 0.000 1.261 323 Y CA 0.103 58.394 58.100 0.319 0.000 1.560 323 Y CB 0.020 38.602 38.460 0.203 0.000 1.253 323 Y HN 0.746 nan 8.280 nan 0.000 0.582 324 Q N 3.309 122.918 119.800 -0.318 0.000 2.481 324 Q HA -0.395 3.945 4.340 -0.000 0.000 0.258 324 Q C -0.005 175.932 176.000 -0.105 0.000 0.961 324 Q CA 0.807 56.400 55.803 -0.350 0.000 1.121 324 Q CB -1.323 27.097 28.738 -0.530 0.000 1.503 324 Q HN 0.937 nan 8.270 nan 0.000 0.544 325 N N -1.261 117.466 118.700 0.045 0.000 2.735 325 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 325 N C -0.300 175.234 175.510 0.040 0.000 1.083 325 N CA 1.098 54.200 53.050 0.086 0.000 0.703 325 N CB -1.044 37.457 38.487 0.024 0.000 1.005 325 N HN 0.366 nan 8.380 nan 0.000 0.550 326 L N 1.053 122.281 121.223 0.007 0.000 2.601 326 L HA 0.196 4.536 4.340 -0.000 0.000 0.277 326 L C 0.748 177.494 176.870 -0.207 0.000 1.219 326 L CA 0.602 55.316 54.840 -0.210 0.000 0.915 326 L CB 0.240 42.076 42.059 -0.372 0.000 1.160 326 L HN 0.413 nan 8.230 nan 0.000 0.494 327 S N 3.353 118.951 115.700 -0.169 0.000 2.636 327 S HA 0.371 4.841 4.470 -0.000 0.000 0.266 327 S C 0.751 175.499 174.600 0.247 0.000 1.147 327 S CA -0.715 57.535 58.200 0.082 0.000 0.815 327 S CB -0.112 63.157 63.200 0.116 0.000 1.119 327 S HN 0.454 nan 8.310 nan 0.000 0.470 328 F N 1.255 121.236 119.950 0.052 0.000 2.126 328 F HA -0.052 4.475 4.527 0.000 0.000 0.299 328 F C 2.547 178.359 175.800 0.020 0.000 1.096 328 F CA 1.202 59.233 58.000 0.051 0.000 1.255 328 F CB -0.142 38.883 39.000 0.041 0.000 0.997 328 F HN 0.545 nan 8.300 nan 0.000 0.479 329 K N 0.334 120.865 120.400 0.219 0.000 2.097 329 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 329 K C 1.962 178.615 176.600 0.087 0.000 1.049 329 K CA 1.173 57.531 56.287 0.118 0.000 0.933 329 K CB -0.189 32.358 32.500 0.079 0.000 0.717 329 K HN 0.154 nan 8.250 nan 0.000 0.442 330 K N 1.204 121.643 120.400 0.065 0.000 2.057 330 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 330 K C 1.987 178.619 176.600 0.054 0.000 1.050 330 K CA 1.132 57.435 56.287 0.027 0.000 0.935 330 K CB -0.005 32.471 32.500 -0.040 0.000 0.715 330 K HN 0.034 nan 8.250 nan 0.000 0.439 331 I N 1.093 121.689 120.570 0.044 0.000 2.252 331 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 331 I C 2.122 178.390 176.117 0.252 0.000 1.102 331 I CA 0.976 62.339 61.300 0.105 0.000 1.385 331 I CB -0.105 37.889 38.000 -0.010 0.000 1.064 331 I HN 0.153 nan 8.210 nan 0.000 0.414 332 L N 0.295 121.609 121.223 0.152 0.000 2.093 332 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 332 L C 2.801 179.784 176.870 0.188 0.000 1.085 332 L CA 1.259 56.202 54.840 0.171 0.000 0.755 332 L CB -0.691 41.420 42.059 0.087 0.000 0.904 332 L HN 0.239 nan 8.230 nan 0.000 0.435 333 A N -0.333 122.571 122.820 0.139 0.000 1.930 333 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 333 A C 2.145 179.791 177.584 0.103 0.000 1.175 333 A CA 1.235 53.333 52.037 0.101 0.000 0.627 333 A CB -0.734 18.312 19.000 0.075 0.000 0.815 333 A HN 0.381 nan 8.150 nan 0.000 0.443 334 F N -0.387 119.543 119.950 -0.034 0.000 2.095 334 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 334 F C 1.839 177.457 175.800 -0.302 0.000 1.104 334 F CA 1.640 59.540 58.000 -0.166 0.000 1.232 334 F CB -0.446 38.430 39.000 -0.207 0.000 0.987 334 F HN 0.223 nan 8.300 nan 0.000 0.475 335 F N 0.578 120.477 119.950 -0.085 0.000 2.259 335 F HA -0.055 4.471 4.527 -0.000 0.000 0.298 335 F C 2.489 178.161 175.800 -0.212 0.000 1.088 335 F CA 1.480 59.337 58.000 -0.238 0.000 1.358 335 F CB -0.616 38.323 39.000 -0.102 0.000 1.040 335 F HN -0.104 nan 8.300 nan 0.000 0.505 336 K N -0.076 120.370 120.400 0.075 0.000 2.097 336 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 336 K C 1.862 178.417 176.600 -0.075 0.000 1.049 336 K CA 1.826 58.147 56.287 0.057 0.000 0.933 336 K CB -0.257 32.292 32.500 0.081 0.000 0.717 336 K HN 0.137 nan 8.250 nan 0.000 0.442 337 T N 1.418 115.876 114.554 -0.160 0.000 2.821 337 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 337 T C 1.814 176.324 174.700 -0.317 0.000 1.046 337 T CA 1.323 63.304 62.100 -0.200 0.000 1.139 337 T CB -0.105 68.647 68.868 -0.193 0.000 0.871 337 T HN 0.180 nan 8.240 nan 0.000 0.454 338 I N 0.763 120.972 120.570 -0.601 0.000 2.179 338 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 338 I C 2.208 178.109 176.117 -0.360 0.000 1.088 338 I CA 1.249 62.077 61.300 -0.787 0.000 1.357 338 I CB -0.378 36.858 38.000 -1.273 0.000 1.051 338 I HN 0.185 nan 8.210 nan 0.000 0.409 339 L N 0.153 121.226 121.223 -0.251 0.000 2.083 339 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 339 L C 2.218 179.036 176.870 -0.087 0.000 1.083 339 L CA 1.486 56.243 54.840 -0.138 0.000 0.752 339 L CB -0.549 41.452 42.059 -0.096 0.000 0.899 339 L HN 0.285 nan 8.230 nan 0.000 0.433 340 E N -0.848 119.305 120.200 -0.077 0.000 2.435 340 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 340 E C 0.601 177.176 176.600 -0.041 0.000 1.029 340 E CA -0.154 56.218 56.400 -0.046 0.000 0.865 340 E CB 0.104 29.785 29.700 -0.033 0.000 0.833 340 E HN 0.297 nan 8.360 nan 0.000 0.510 341 N N 1.455 120.125 118.700 -0.049 0.000 2.426 341 N HA -0.004 4.736 4.740 -0.000 0.000 0.275 341 N C -0.230 175.268 175.510 -0.019 0.000 1.019 341 N CA -0.012 53.027 53.050 -0.018 0.000 0.941 341 N CB 1.082 39.587 38.487 0.031 0.000 1.123 341 N HN -0.031 nan 8.380 nan 0.000 0.486 342 D N 1.344 121.721 120.400 -0.039 0.000 2.323 342 D HA -0.034 4.606 4.640 -0.000 0.000 0.209 342 D C 0.102 176.340 176.300 -0.103 0.000 0.973 342 D CA 0.686 54.657 54.000 -0.049 0.000 0.874 342 D CB 0.185 40.959 40.800 -0.042 0.000 0.930 342 D HN 0.467 nan 8.370 nan 0.000 0.521 343 T N 2.187 116.634 114.554 -0.178 0.000 2.928 343 T HA 0.082 4.432 4.350 -0.000 0.000 0.305 343 T C 0.550 174.969 174.700 -0.469 0.000 1.035 343 T CA -0.029 61.848 62.100 -0.373 0.000 1.145 343 T CB 1.164 69.673 68.868 -0.598 0.000 0.963 343 T HN -0.088 nan 8.240 nan 0.000 0.545 344 I N 3.422 123.721 120.570 -0.453 0.000 2.362 344 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 344 I C 0.009 175.839 176.117 -0.478 0.000 0.994 344 I CA -0.735 60.325 61.300 -0.401 0.000 1.158 344 I CB 1.142 38.932 38.000 -0.351 0.000 1.315 344 I HN 0.764 nan 8.210 nan 0.000 0.451 345 Y N 4.158 124.342 120.300 -0.194 0.000 2.509 345 Y HA 0.033 4.583 4.550 -0.000 0.000 0.270 345 Y C 1.648 177.502 175.900 -0.077 0.000 1.103 345 Y CA -0.120 57.893 58.100 -0.146 0.000 1.278 345 Y CB -0.034 38.319 38.460 -0.178 0.000 1.087 345 Y HN 0.525 nan 8.280 nan 0.000 0.542 346 H N -0.162 118.964 119.070 0.093 0.000 2.745 346 H HA 0.059 4.615 4.556 -0.000 0.000 0.373 346 H C -0.691 174.652 175.328 0.024 0.000 1.226 346 H CA -0.535 55.544 56.048 0.051 0.000 1.435 346 H CB 0.584 30.343 29.762 -0.005 0.000 1.461 346 H HN 0.038 nan 8.280 nan 0.000 0.616 347 D N 1.298 121.812 120.400 0.190 0.000 2.443 347 D HA 0.090 4.730 4.640 -0.000 0.000 0.239 347 D C 0.290 176.670 176.300 0.134 0.000 1.136 347 D CA 0.200 54.264 54.000 0.106 0.000 0.879 347 D CB 0.489 41.336 40.800 0.077 0.000 1.195 347 D HN 0.449 nan 8.370 nan 0.000 0.443 348 N N 0.000 118.729 118.700 0.049 0.000 1.763 348 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 348 N CA 0.000 53.074 53.050 0.040 0.000 0.885 348 N CB 0.000 38.475 38.487 -0.019 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667