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 2xvm_1_B DATA FIRST_RESID 4 DATA SEQUENCE RDENYFTDKY ELTRTHSEVL EAVKVVKPGK TLDLGCGNGR NSLYLAANGY DATA SEQUENCE DVDAWDKNAM SIANVERIKS IENLDNLHTR VVDLNNLTFD RQYDFILSTV DATA SEQUENCE VLMFLEAKTI PGLIANMQRC TKPGGYNLIV AAMDTADYPC TVGFPFAFKE DATA SEQUENCE GELRRYYEGW ERVKYNEDVG ELHRTDANGN RIKLRFATML ARKK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.273 176.300 -0.045 0.000 0.893 4 R CA 0.000 55.819 56.100 -0.468 0.000 0.921 4 R CB 0.000 29.819 30.300 -0.801 0.000 0.687 5 D N 0.317 120.791 120.400 0.123 0.000 2.511 5 D HA -0.004 4.636 4.640 0.000 0.000 0.283 5 D C 1.161 177.722 176.300 0.436 0.000 1.198 5 D CA -0.452 53.728 54.000 0.301 0.000 1.097 5 D CB 0.409 41.329 40.800 0.199 0.000 1.160 5 D HN 0.213 nan 8.370 nan 0.000 0.589 6 E N -0.490 119.899 120.200 0.316 0.000 2.478 6 E HA -0.125 4.225 4.350 0.000 0.000 0.198 6 E C 0.369 177.056 176.600 0.146 0.000 1.046 6 E CA 0.539 57.029 56.400 0.150 0.000 0.870 6 E CB -0.425 29.241 29.700 -0.058 0.000 0.818 6 E HN 0.322 nan 8.360 nan 0.000 0.527 7 N N -0.111 118.679 118.700 0.149 0.000 2.356 7 N HA -0.037 4.703 4.740 0.000 0.000 0.178 7 N C 1.329 176.894 175.510 0.092 0.000 1.075 7 N CA 0.196 53.304 53.050 0.097 0.000 0.889 7 N CB -0.166 38.356 38.487 0.058 0.000 0.999 7 N HN 0.233 nan 8.380 nan 0.000 0.464 8 Y N 0.912 121.211 120.300 -0.001 0.000 2.109 8 Y HA -0.096 4.455 4.550 0.001 0.000 0.285 8 Y C 1.673 177.464 175.900 -0.180 0.000 1.131 8 Y CA 1.631 59.632 58.100 -0.165 0.000 1.121 8 Y CB -0.412 37.850 38.460 -0.330 0.000 0.987 8 Y HN -0.187 nan 8.280 nan 0.000 0.495 9 F N -0.191 119.917 119.950 0.264 0.000 2.259 9 F HA -0.107 4.420 4.527 -0.001 0.000 0.298 9 F C 2.402 178.285 175.800 0.137 0.000 1.088 9 F CA 1.519 59.676 58.000 0.263 0.000 1.358 9 F CB -1.152 38.050 39.000 0.336 0.000 1.040 9 F HN -0.052 nan 8.300 nan 0.000 0.505 10 T N -0.133 114.573 114.554 0.254 0.000 2.607 10 T HA -0.220 4.130 4.350 0.000 0.000 0.267 10 T C 1.433 176.157 174.700 0.041 0.000 1.049 10 T CA 2.010 64.190 62.100 0.133 0.000 1.162 10 T CB -0.384 68.540 68.868 0.093 0.000 0.863 10 T HN 0.168 nan 8.240 nan 0.000 0.424 11 D N 0.329 120.705 120.400 -0.039 0.000 2.137 11 D HA 0.012 4.652 4.640 0.000 0.000 0.202 11 D C 2.106 178.282 176.300 -0.207 0.000 0.970 11 D CA 0.908 54.842 54.000 -0.109 0.000 0.837 11 D CB -0.223 40.504 40.800 -0.122 0.000 0.981 11 D HN 0.337 nan 8.370 nan 0.000 0.475 12 K N -0.619 119.558 120.400 -0.371 0.000 2.167 12 K HA -0.072 4.248 4.320 0.000 0.000 0.203 12 K C 0.750 176.923 176.600 -0.712 0.000 1.052 12 K CA 0.785 56.676 56.287 -0.659 0.000 0.956 12 K CB 0.157 32.011 32.500 -1.077 0.000 0.735 12 K HN 0.122 nan 8.250 nan 0.000 0.451 13 Y N 0.960 121.243 120.300 -0.029 0.000 2.531 13 Y HA 0.246 4.796 4.550 -0.000 0.000 0.249 13 Y C -0.558 175.356 175.900 0.023 0.000 1.168 13 Y CA -0.493 57.623 58.100 0.026 0.000 1.226 13 Y CB 0.670 39.191 38.460 0.101 0.000 1.177 13 Y HN 0.029 nan 8.280 nan 0.000 0.527 14 E N 0.838 121.086 120.200 0.080 0.000 2.252 14 E HA -0.219 4.131 4.350 0.000 0.000 0.218 14 E C -0.710 175.939 176.600 0.082 0.000 1.253 14 E CA 0.417 56.850 56.400 0.056 0.000 0.705 14 E CB -1.731 27.992 29.700 0.038 0.000 1.172 14 E HN 0.480 nan 8.360 nan 0.000 0.369 15 L N -0.240 121.048 121.223 0.108 0.000 2.365 15 L HA 0.389 4.729 4.340 0.000 0.000 0.267 15 L C 1.143 178.053 176.870 0.067 0.000 1.033 15 L CA -0.870 54.027 54.840 0.094 0.000 0.802 15 L CB 1.082 43.219 42.059 0.130 0.000 1.267 15 L HN -0.124 nan 8.230 nan 0.000 0.457 16 T N 0.839 115.423 114.554 0.050 0.000 2.930 16 T HA 0.089 4.439 4.350 0.000 0.000 0.306 16 T C 0.334 175.054 174.700 0.035 0.000 1.045 16 T CA -0.227 61.893 62.100 0.034 0.000 1.134 16 T CB 0.436 69.319 68.868 0.025 0.000 0.961 16 T HN 0.431 nan 8.240 nan 0.000 0.545 17 R N 2.143 122.651 120.500 0.014 0.000 2.698 17 R HA 0.008 4.348 4.340 0.000 0.000 0.266 17 R C -0.043 176.243 176.300 -0.023 0.000 1.026 17 R CA -0.105 55.997 56.100 0.003 0.000 1.102 17 R CB 0.092 30.376 30.300 -0.026 0.000 0.978 17 R HN 0.658 nan 8.270 nan 0.000 0.436 18 T N 4.228 118.761 114.554 -0.035 0.000 2.903 18 T HA -0.155 4.195 4.350 0.000 0.000 0.299 18 T C 0.324 174.971 174.700 -0.088 0.000 1.041 18 T CA 0.244 62.291 62.100 -0.088 0.000 1.138 18 T CB -0.088 68.605 68.868 -0.292 0.000 1.040 18 T HN 0.477 nan 8.240 nan 0.000 0.524 19 H N 2.795 121.795 119.070 -0.117 0.000 3.034 19 H HA -0.012 4.544 4.556 -0.000 0.000 0.324 19 H C 1.578 176.832 175.328 -0.123 0.000 1.015 19 H CA 0.672 56.657 56.048 -0.105 0.000 1.429 19 H CB 0.695 30.405 29.762 -0.088 0.000 1.429 19 H HN 0.820 nan 8.280 nan 0.000 0.585 20 S N 3.699 119.256 115.700 -0.238 0.000 2.400 20 S HA -0.141 4.329 4.470 0.000 0.000 0.232 20 S C 1.426 176.051 174.600 0.042 0.000 1.025 20 S CA 1.054 59.190 58.200 -0.107 0.000 0.993 20 S CB 0.134 63.236 63.200 -0.164 0.000 0.808 20 S HN 0.662 nan 8.310 nan 0.000 0.478 21 E N 1.112 121.486 120.200 0.291 0.000 2.208 21 E HA 0.039 4.389 4.350 0.000 0.000 0.193 21 E C 2.302 178.952 176.600 0.082 0.000 0.988 21 E CA 0.716 57.210 56.400 0.157 0.000 0.828 21 E CB -0.525 29.247 29.700 0.119 0.000 0.763 21 E HN 0.506 nan 8.360 nan 0.000 0.478 22 V N 1.631 121.599 119.914 0.091 0.000 2.295 22 V HA -0.231 3.889 4.120 0.000 0.000 0.246 22 V C 2.521 178.605 176.094 -0.018 0.000 1.049 22 V CA 1.324 63.650 62.300 0.044 0.000 1.024 22 V CB -0.573 31.255 31.823 0.008 0.000 0.648 22 V HN 0.199 nan 8.190 nan 0.000 0.447 23 L N -0.424 120.743 121.223 -0.094 0.000 2.083 23 L HA -0.150 4.190 4.340 0.000 0.000 0.209 23 L C 2.759 179.607 176.870 -0.038 0.000 1.083 23 L CA 1.330 56.097 54.840 -0.121 0.000 0.752 23 L CB -0.613 41.345 42.059 -0.168 0.000 0.899 23 L HN 0.334 nan 8.230 nan 0.000 0.433 24 E N 0.221 120.403 120.200 -0.029 0.000 2.072 24 E HA -0.151 4.199 4.350 0.000 0.000 0.191 24 E C 2.336 178.906 176.600 -0.049 0.000 0.985 24 E CA 1.312 57.697 56.400 -0.026 0.000 0.801 24 E CB -0.199 29.491 29.700 -0.016 0.000 0.750 24 E HN 0.438 nan 8.360 nan 0.000 0.452 25 A N 1.413 124.196 122.820 -0.061 0.000 1.908 25 A HA -0.162 4.158 4.320 0.000 0.000 0.218 25 A C 2.486 179.923 177.584 -0.245 0.000 1.181 25 A CA 1.957 53.892 52.037 -0.170 0.000 0.627 25 A CB -0.872 18.048 19.000 -0.132 0.000 0.818 25 A HN 0.215 nan 8.150 nan 0.000 0.445 26 V N -2.227 117.614 119.914 -0.122 0.000 3.078 26 V HA -0.161 3.959 4.120 0.000 0.000 0.265 26 V C 1.756 177.840 176.094 -0.016 0.000 1.122 26 V CA 2.020 64.294 62.300 -0.044 0.000 1.141 26 V CB -0.913 30.982 31.823 0.120 0.000 0.735 26 V HN 0.503 nan 8.190 nan 0.000 0.498 27 K N 1.046 121.422 120.400 -0.040 0.000 2.147 27 K HA -0.044 4.276 4.320 0.000 0.000 0.205 27 K C 2.011 178.574 176.600 -0.061 0.000 1.049 27 K CA 1.837 58.107 56.287 -0.029 0.000 0.936 27 K CB -0.128 32.359 32.500 -0.021 0.000 0.722 27 K HN 0.703 nan 8.250 nan 0.000 0.446 28 V N -2.752 117.078 119.914 -0.140 0.000 3.307 28 V HA 0.110 4.230 4.120 0.000 0.000 0.244 28 V C 0.850 176.773 176.094 -0.284 0.000 1.196 28 V CA -0.373 61.829 62.300 -0.163 0.000 1.132 28 V CB 0.265 32.015 31.823 -0.123 0.000 0.875 28 V HN -0.184 nan 8.190 nan 0.000 0.468 29 V N 4.012 123.612 119.914 -0.523 0.000 2.421 29 V HA 0.294 4.414 4.120 0.000 0.000 0.271 29 V C 0.519 176.517 176.094 -0.160 0.000 1.031 29 V CA -0.209 61.745 62.300 -0.577 0.000 1.032 29 V CB 0.012 31.216 31.823 -1.032 0.000 1.009 29 V HN 0.349 nan 8.190 nan 0.000 0.477 30 K N 5.766 126.119 120.400 -0.078 0.000 2.168 30 K HA 0.362 4.682 4.320 0.000 0.000 0.258 30 K C -2.302 174.154 176.600 -0.239 0.000 1.010 30 K CA -2.289 53.945 56.287 -0.087 0.000 0.929 30 K CB 0.306 32.770 32.500 -0.059 0.000 0.998 30 K HN 0.308 nan 8.250 nan 0.000 0.479 31 P HA 0.036 nan 4.420 nan 0.000 0.263 31 P C -0.120 176.898 177.300 -0.470 0.000 1.175 31 P CA 0.481 62.904 63.100 -1.129 0.000 0.761 31 P CB 0.476 31.729 31.700 -0.745 0.000 0.794 32 G N 1.383 110.007 108.800 -0.295 0.000 2.490 32 G HA2 0.315 4.275 3.960 0.000 0.000 0.308 32 G HA3 0.315 4.275 3.960 0.000 0.000 0.308 32 G C -1.550 173.449 174.900 0.165 0.000 1.286 32 G CA -0.727 44.377 45.100 0.006 0.000 0.825 32 G HN 0.444 nan 8.290 nan 0.000 0.479 33 K N 0.372 120.885 120.400 0.188 0.000 2.312 33 K HA 0.581 4.901 4.320 0.000 0.000 0.287 33 K C -0.749 176.100 176.600 0.415 0.000 1.062 33 K CA 0.133 56.562 56.287 0.238 0.000 0.934 33 K CB 0.453 33.018 32.500 0.108 0.000 1.027 33 K HN 0.414 nan 8.250 nan 0.000 0.478 34 T N 4.145 118.926 114.554 0.378 0.000 2.900 34 T HA 0.426 4.776 4.350 0.000 0.000 0.295 34 T C -1.600 173.003 174.700 -0.162 0.000 1.044 34 T CA -0.742 61.463 62.100 0.175 0.000 0.995 34 T CB 1.281 70.250 68.868 0.168 0.000 1.072 34 T HN 0.446 nan 8.240 nan 0.000 0.473 35 L N 2.666 123.533 121.223 -0.594 0.000 2.406 35 L HA 0.645 4.985 4.340 0.000 0.000 0.272 35 L C -1.474 174.935 176.870 -0.768 0.000 0.980 35 L CA -0.501 53.743 54.840 -0.994 0.000 0.831 35 L CB 1.722 42.751 42.059 -1.717 0.000 1.253 35 L HN 0.516 nan 8.230 nan 0.000 0.406 36 D N 5.171 125.174 120.400 -0.662 0.000 2.454 36 D HA 0.287 4.927 4.640 0.000 0.000 0.225 36 D C -0.850 175.195 176.300 -0.425 0.000 1.081 36 D CA -0.084 53.630 54.000 -0.476 0.000 0.864 36 D CB 0.586 41.184 40.800 -0.337 0.000 1.040 36 D HN 0.555 nan 8.370 nan 0.000 0.517 37 L N 3.691 124.688 121.223 -0.377 0.000 2.363 37 L HA 0.435 4.775 4.340 0.000 0.000 0.286 37 L C 1.181 177.986 176.870 -0.109 0.000 1.106 37 L CA -0.425 54.272 54.840 -0.238 0.000 0.859 37 L CB 0.681 42.606 42.059 -0.223 0.000 1.223 37 L HN 0.729 nan 8.230 nan 0.000 0.446 38 G N 2.127 110.900 108.800 -0.044 0.000 2.520 38 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 38 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 38 G C 0.645 175.519 174.900 -0.043 0.000 1.140 38 G CA -0.116 44.975 45.100 -0.016 0.000 1.012 38 G HN 0.918 nan 8.290 nan 0.000 0.511 39 C N -0.217 119.053 119.300 -0.050 0.000 2.472 39 C HA 0.504 4.964 4.460 0.000 0.000 0.278 39 C C 2.634 177.592 174.990 -0.053 0.000 1.447 39 C CA 0.616 59.591 59.018 -0.072 0.000 1.773 39 C CB -1.295 26.399 27.740 -0.077 0.000 1.793 39 C HN 2.510 nan 8.230 nan 0.000 0.544 40 G N 1.764 110.540 108.800 -0.040 0.000 2.614 40 G HA2 -0.344 3.616 3.960 0.000 0.000 0.303 40 G HA3 -0.344 3.616 3.960 0.000 0.000 0.303 40 G C 0.486 175.360 174.900 -0.043 0.000 1.270 40 G CA 0.703 45.779 45.100 -0.041 0.000 0.988 40 G HN 0.513 nan 8.290 nan 0.000 0.551 41 N N 2.848 121.525 118.700 -0.039 0.000 2.434 41 N HA 0.215 4.955 4.740 0.000 0.000 0.196 41 N C 1.743 177.214 175.510 -0.065 0.000 1.183 41 N CA 1.794 54.819 53.050 -0.043 0.000 0.849 41 N CB -0.010 38.463 38.487 -0.023 0.000 0.992 41 N HN 1.841 nan 8.380 nan 0.000 0.460 42 G N 1.693 110.449 108.800 -0.073 0.000 2.175 42 G HA2 -0.356 3.604 3.960 0.000 0.000 0.244 42 G HA3 -0.356 3.604 3.960 0.000 0.000 0.244 42 G C 1.211 176.038 174.900 -0.122 0.000 0.982 42 G CA 0.449 45.479 45.100 -0.115 0.000 0.641 42 G HN 0.554 nan 8.290 nan 0.000 0.527 43 R N 0.534 121.000 120.500 -0.056 0.000 2.119 43 R HA -0.130 4.210 4.340 0.000 0.000 0.246 43 R C 1.901 178.198 176.300 -0.006 0.000 1.146 43 R CA 2.194 58.288 56.100 -0.010 0.000 0.962 43 R CB -0.824 29.494 30.300 0.031 0.000 0.863 43 R HN 0.501 nan 8.270 nan 0.000 0.442 44 N N 0.065 118.750 118.700 -0.025 0.000 2.290 44 N HA 0.009 4.749 4.740 0.000 0.000 0.179 44 N C 1.584 177.077 175.510 -0.029 0.000 1.016 44 N CA 0.944 53.990 53.050 -0.006 0.000 0.871 44 N CB 0.125 38.583 38.487 -0.048 0.000 0.987 44 N HN 0.123 nan 8.380 nan 0.000 0.431 45 S N 0.951 116.590 115.700 -0.102 0.000 2.368 45 S HA -0.015 4.455 4.470 0.000 0.000 0.225 45 S C 1.915 176.413 174.600 -0.169 0.000 1.030 45 S CA 0.858 58.979 58.200 -0.132 0.000 0.999 45 S CB -0.245 62.870 63.200 -0.142 0.000 0.844 45 S HN 0.193 nan 8.310 nan 0.000 0.459 46 L N -0.156 120.889 121.223 -0.297 0.000 2.017 46 L HA -0.146 4.194 4.340 0.000 0.000 0.208 46 L C 2.319 178.939 176.870 -0.416 0.000 1.073 46 L CA 1.731 56.200 54.840 -0.618 0.000 0.745 46 L CB -0.743 40.542 42.059 -1.290 0.000 0.894 46 L HN 0.319 nan 8.230 nan 0.000 0.432 47 Y N 0.685 120.846 120.300 -0.231 0.000 2.114 47 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 47 Y C 2.331 178.264 175.900 0.055 0.000 1.165 47 Y CA 1.724 59.876 58.100 0.086 0.000 1.148 47 Y CB -0.280 38.232 38.460 0.086 0.000 0.972 47 Y HN -0.008 nan 8.280 nan 0.000 0.504 48 L N -0.433 120.760 121.223 -0.049 0.000 2.027 48 L HA -0.206 4.134 4.340 0.000 0.000 0.206 48 L C 2.829 179.717 176.870 0.029 0.000 1.074 48 L CA 1.184 55.942 54.840 -0.136 0.000 0.745 48 L CB -1.051 40.910 42.059 -0.164 0.000 0.898 48 L HN 0.349 nan 8.230 nan 0.000 0.433 49 A N 0.043 122.863 122.820 -0.000 0.000 1.940 49 A HA -0.193 4.127 4.320 0.000 0.000 0.219 49 A C 2.429 180.032 177.584 0.032 0.000 1.176 49 A CA 1.789 53.843 52.037 0.028 0.000 0.631 49 A CB -0.705 18.275 19.000 -0.032 0.000 0.814 49 A HN 0.420 nan 8.150 nan 0.000 0.446 50 A N -0.823 122.012 122.820 0.024 0.000 2.119 50 A HA -0.037 4.283 4.320 0.000 0.000 0.217 50 A C 1.394 178.956 177.584 -0.036 0.000 1.153 50 A CA 1.114 53.181 52.037 0.049 0.000 0.692 50 A CB -0.264 18.872 19.000 0.226 0.000 0.799 50 A HN 0.514 nan 8.150 nan 0.000 0.458 51 N N -0.921 117.745 118.700 -0.057 0.000 2.338 51 N HA 0.245 4.985 4.740 0.000 0.000 0.251 51 N C 0.757 176.318 175.510 0.084 0.000 1.199 51 N CA 0.763 53.790 53.050 -0.037 0.000 0.879 51 N CB 0.899 39.256 38.487 -0.216 0.000 1.159 51 N HN 0.526 nan 8.380 nan 0.000 0.514 52 G N 0.536 109.369 108.800 0.054 0.000 2.141 52 G HA2 -0.269 3.691 3.960 0.000 0.000 0.231 52 G HA3 -0.269 3.691 3.960 0.000 0.000 0.231 52 G C -0.512 174.318 174.900 -0.117 0.000 0.984 52 G CA -0.191 44.881 45.100 -0.048 0.000 0.660 52 G HN 0.299 nan 8.290 nan 0.000 0.525 53 Y N 0.669 120.970 120.300 0.001 0.000 2.310 53 Y HA 0.551 5.101 4.550 0.000 0.000 0.326 53 Y C 0.384 176.309 175.900 0.042 0.000 1.151 53 Y CA -1.277 56.849 58.100 0.045 0.000 1.195 53 Y CB 1.269 39.778 38.460 0.082 0.000 1.210 53 Y HN 0.083 nan 8.280 nan 0.000 0.483 54 D N 2.568 123.083 120.400 0.191 0.000 2.380 54 D HA 0.303 4.943 4.640 0.000 0.000 0.230 54 D C -1.308 175.097 176.300 0.175 0.000 1.154 54 D CA -0.051 54.041 54.000 0.154 0.000 0.859 54 D CB 0.553 41.429 40.800 0.126 0.000 1.045 54 D HN 0.238 nan 8.370 nan 0.000 0.495 55 V N 4.184 124.175 119.914 0.129 0.000 2.384 55 V HA 0.240 4.360 4.120 0.000 0.000 0.287 55 V C -0.140 175.983 176.094 0.048 0.000 1.020 55 V CA -0.949 61.386 62.300 0.059 0.000 0.850 55 V CB 1.778 33.597 31.823 -0.008 0.000 0.987 55 V HN 0.413 nan 8.190 nan 0.000 0.436 56 D N 4.370 124.745 120.400 -0.041 0.000 2.347 56 D HA 0.539 5.179 4.640 0.000 0.000 0.235 56 D C 0.089 176.155 176.300 -0.390 0.000 1.149 56 D CA 0.204 54.123 54.000 -0.135 0.000 0.850 56 D CB 1.778 42.405 40.800 -0.289 0.000 1.061 56 D HN 0.702 nan 8.370 nan 0.000 0.487 57 A N 3.703 126.464 122.820 -0.098 0.000 2.267 57 A HA 0.522 4.842 4.320 0.000 0.000 0.315 57 A C -1.141 176.561 177.584 0.197 0.000 1.297 57 A CA -0.803 51.187 52.037 -0.079 0.000 0.865 57 A CB 0.622 19.597 19.000 -0.041 0.000 1.165 57 A HN 0.360 nan 8.150 nan 0.000 0.513 58 W N 1.086 122.313 121.300 -0.122 0.000 2.632 58 W HA 0.705 5.365 4.660 -0.000 0.000 0.328 58 W C -0.307 176.153 176.519 -0.098 0.000 1.044 58 W CA -0.726 56.554 57.345 -0.108 0.000 1.225 58 W CB 1.556 30.932 29.460 -0.140 0.000 1.396 58 W HN 0.697 nan 8.180 nan 0.000 0.499 59 D N 0.826 121.309 120.400 0.139 0.000 2.623 59 D HA 0.076 4.716 4.640 0.000 0.000 0.241 59 D C 0.280 176.588 176.300 0.013 0.000 1.241 59 D CA -0.467 53.563 54.000 0.050 0.000 0.788 59 D CB 2.433 43.242 40.800 0.014 0.000 1.413 59 D HN 0.361 nan 8.370 nan 0.000 0.429 60 K N 0.692 121.089 120.400 -0.005 0.000 2.288 60 K HA -0.051 4.269 4.320 0.000 0.000 0.201 60 K C 0.568 177.151 176.600 -0.029 0.000 1.048 60 K CA 0.362 56.637 56.287 -0.020 0.000 0.956 60 K CB 0.134 32.621 32.500 -0.021 0.000 0.746 60 K HN 0.194 nan 8.250 nan 0.000 0.461 61 N N 0.692 119.373 118.700 -0.031 0.000 2.437 61 N HA 0.074 4.814 4.740 0.000 0.000 0.243 61 N C 0.203 175.696 175.510 -0.028 0.000 1.041 61 N CA 0.081 53.110 53.050 -0.036 0.000 0.940 61 N CB 1.543 40.002 38.487 -0.048 0.000 1.133 61 N HN 0.144 nan 8.380 nan 0.000 0.506 62 A N 4.882 127.686 122.820 -0.027 0.000 1.972 62 A HA -0.138 4.182 4.320 0.000 0.000 0.219 62 A C 2.083 179.655 177.584 -0.021 0.000 1.169 62 A CA 1.172 53.195 52.037 -0.023 0.000 0.635 62 A CB -0.214 18.773 19.000 -0.023 0.000 0.810 62 A HN 0.781 nan 8.150 nan 0.000 0.446 63 M N -0.516 119.071 119.600 -0.022 0.000 2.132 63 M HA -0.104 4.376 4.480 0.000 0.000 0.263 63 M C 2.365 178.651 176.300 -0.022 0.000 1.065 63 M CA 1.634 56.922 55.300 -0.020 0.000 1.122 63 M CB -0.422 32.166 32.600 -0.019 0.000 1.365 63 M HN 0.365 nan 8.290 nan 0.000 0.411 64 S N 0.932 116.616 115.700 -0.027 0.000 2.370 64 S HA -0.087 4.383 4.470 0.000 0.000 0.226 64 S C 1.893 176.475 174.600 -0.030 0.000 1.033 64 S CA 1.063 59.245 58.200 -0.030 0.000 1.011 64 S CB -0.311 62.868 63.200 -0.035 0.000 0.852 64 S HN 0.306 nan 8.310 nan 0.000 0.457 65 I N 2.031 122.587 120.570 -0.022 0.000 2.226 65 I HA -0.143 4.027 4.170 0.000 0.000 0.245 65 I C 2.721 178.825 176.117 -0.021 0.000 1.100 65 I CA 1.200 62.490 61.300 -0.016 0.000 1.374 65 I CB -1.754 36.243 38.000 -0.005 0.000 1.057 65 I HN 0.241 nan 8.210 nan 0.000 0.413 66 A N 0.911 123.719 122.820 -0.020 0.000 1.933 66 A HA -0.265 4.055 4.320 0.000 0.000 0.218 66 A C 2.142 179.709 177.584 -0.027 0.000 1.175 66 A CA 2.196 54.222 52.037 -0.019 0.000 0.628 66 A CB -0.918 18.074 19.000 -0.014 0.000 0.814 66 A HN 0.496 nan 8.150 nan 0.000 0.444 67 N N -0.072 118.608 118.700 -0.032 0.000 2.216 67 N HA -0.109 4.631 4.740 0.000 0.000 0.183 67 N C 1.414 176.877 175.510 -0.077 0.000 1.017 67 N CA 1.690 54.715 53.050 -0.043 0.000 0.861 67 N CB -0.308 38.159 38.487 -0.033 0.000 0.986 67 N HN 0.143 nan 8.380 nan 0.000 0.428 68 V N 0.460 120.326 119.914 -0.079 0.000 2.343 68 V HA -0.164 3.956 4.120 0.000 0.000 0.247 68 V C 2.311 178.346 176.094 -0.098 0.000 1.051 68 V CA 1.935 64.171 62.300 -0.107 0.000 1.036 68 V CB -0.703 31.067 31.823 -0.089 0.000 0.654 68 V HN 0.373 nan 8.190 nan 0.000 0.451 69 E N 0.563 120.726 120.200 -0.062 0.000 2.072 69 E HA -0.215 4.135 4.350 0.000 0.000 0.191 69 E C 2.350 178.921 176.600 -0.049 0.000 0.985 69 E CA 1.432 57.803 56.400 -0.047 0.000 0.801 69 E CB -0.328 29.358 29.700 -0.023 0.000 0.750 69 E HN 0.470 nan 8.360 nan 0.000 0.452 70 R N 0.149 120.619 120.500 -0.048 0.000 2.083 70 R HA -0.118 4.222 4.340 0.000 0.000 0.237 70 R C 2.324 178.585 176.300 -0.064 0.000 1.137 70 R CA 1.845 57.922 56.100 -0.039 0.000 0.951 70 R CB -0.414 29.871 30.300 -0.025 0.000 0.851 70 R HN 0.284 nan 8.270 nan 0.000 0.434 71 I N 1.103 121.588 120.570 -0.141 0.000 2.252 71 I HA -0.252 3.918 4.170 0.000 0.000 0.245 71 I C 2.646 178.687 176.117 -0.125 0.000 1.102 71 I CA 1.244 62.395 61.300 -0.248 0.000 1.385 71 I CB -0.390 37.323 38.000 -0.479 0.000 1.064 71 I HN 0.285 nan 8.210 nan 0.000 0.414 72 K N 0.905 121.239 120.400 -0.109 0.000 2.059 72 K HA -0.285 4.035 4.320 0.000 0.000 0.212 72 K C 2.313 178.900 176.600 -0.022 0.000 1.050 72 K CA 2.242 58.489 56.287 -0.067 0.000 0.927 72 K CB -0.218 32.229 32.500 -0.089 0.000 0.714 72 K HN 0.183 nan 8.250 nan 0.000 0.447 73 S N 0.460 116.148 115.700 -0.019 0.000 2.356 73 S HA -0.106 4.364 4.470 0.000 0.000 0.223 73 S C 2.008 176.628 174.600 0.033 0.000 1.032 73 S CA 1.297 59.500 58.200 0.004 0.000 1.005 73 S CB -0.299 62.904 63.200 0.005 0.000 0.867 73 S HN 0.404 nan 8.310 nan 0.000 0.449 74 I N 1.256 121.855 120.570 0.048 0.000 2.208 74 I HA -0.117 4.053 4.170 0.000 0.000 0.245 74 I C 2.067 178.261 176.117 0.129 0.000 1.097 74 I CA 1.295 62.655 61.300 0.099 0.000 1.363 74 I CB -0.250 37.843 38.000 0.155 0.000 1.051 74 I HN 0.306 nan 8.210 nan 0.000 0.413 75 E N 0.739 121.022 120.200 0.139 0.000 2.465 75 E HA 0.010 4.360 4.350 0.000 0.000 0.191 75 E C -0.159 176.506 176.600 0.108 0.000 1.053 75 E CA -0.015 56.495 56.400 0.183 0.000 0.869 75 E CB -0.402 29.480 29.700 0.303 0.000 0.977 75 E HN 0.498 nan 8.360 nan 0.000 0.483 76 N N 0.704 119.444 118.700 0.066 0.000 2.708 76 N HA -0.210 4.530 4.740 0.000 0.000 0.251 76 N C -0.655 174.869 175.510 0.023 0.000 1.017 76 N CA 0.111 53.182 53.050 0.036 0.000 0.742 76 N CB -1.246 37.261 38.487 0.034 0.000 0.943 76 N HN 0.170 nan 8.380 nan 0.000 0.539 77 L N 0.334 121.567 121.223 0.015 0.000 2.404 77 L HA 0.106 4.446 4.340 0.000 0.000 0.277 77 L C 0.835 177.673 176.870 -0.054 0.000 1.184 77 L CA -0.256 54.580 54.840 -0.007 0.000 1.013 77 L CB 0.392 42.442 42.059 -0.015 0.000 1.318 77 L HN 0.143 nan 8.230 nan 0.000 0.435 78 D N 0.964 121.342 120.400 -0.037 0.000 2.224 78 D HA -0.115 4.525 4.640 0.000 0.000 0.205 78 D C 1.528 177.769 176.300 -0.098 0.000 0.965 78 D CA 0.913 54.881 54.000 -0.054 0.000 0.852 78 D CB 0.145 40.943 40.800 -0.004 0.000 0.947 78 D HN 0.521 nan 8.370 nan 0.000 0.494 79 N N 0.808 119.477 118.700 -0.052 0.000 2.362 79 N HA -0.022 4.718 4.740 0.000 0.000 0.211 79 N C -0.206 175.279 175.510 -0.042 0.000 1.170 79 N CA -0.105 52.943 53.050 -0.004 0.000 0.828 79 N CB 0.084 38.592 38.487 0.034 0.000 1.034 79 N HN 0.107 nan 8.380 nan 0.000 0.475 80 L N 0.632 121.735 121.223 -0.199 0.000 2.356 80 L HA 0.463 4.803 4.340 0.000 0.000 0.277 80 L C -1.562 175.072 176.870 -0.393 0.000 0.996 80 L CA -0.870 53.860 54.840 -0.184 0.000 0.822 80 L CB 1.407 43.383 42.059 -0.137 0.000 1.256 80 L HN 0.100 nan 8.230 nan 0.000 0.413 81 H N 1.751 120.852 119.070 0.051 0.000 2.589 81 H HA 0.634 5.190 4.556 0.000 0.000 0.335 81 H C -0.316 175.086 175.328 0.124 0.000 1.019 81 H CA -0.366 55.734 56.048 0.086 0.000 1.213 81 H CB 1.559 31.393 29.762 0.120 0.000 1.472 81 H HN 0.716 nan 8.280 nan 0.000 0.508 82 T N 1.128 115.798 114.554 0.193 0.000 2.943 82 T HA 0.675 5.025 4.350 0.000 0.000 0.284 82 T C -0.043 174.762 174.700 0.175 0.000 1.015 82 T CA -1.063 61.141 62.100 0.173 0.000 1.042 82 T CB 1.958 70.867 68.868 0.068 0.000 1.055 82 T HN 0.583 nan 8.240 nan 0.000 0.500 83 R N 0.846 121.434 120.500 0.146 0.000 2.561 83 R HA 0.515 4.855 4.340 0.000 0.000 0.266 83 R C -1.887 174.358 176.300 -0.092 0.000 1.091 83 R CA -0.696 55.363 56.100 -0.068 0.000 0.927 83 R CB 2.215 32.257 30.300 -0.430 0.000 1.240 83 R HN 0.620 nan 8.270 nan 0.000 0.449 84 V N 4.990 124.836 119.914 -0.114 0.000 2.432 84 V HA 0.413 4.533 4.120 0.000 0.000 0.271 84 V C 0.091 176.089 176.094 -0.160 0.000 1.046 84 V CA -0.286 61.957 62.300 -0.094 0.000 0.945 84 V CB 1.105 32.889 31.823 -0.066 0.000 0.992 84 V HN 0.533 nan 8.190 nan 0.000 0.471 85 V N 1.461 121.298 119.914 -0.128 0.000 3.114 85 V HA 0.710 4.830 4.120 0.000 0.000 0.308 85 V C -1.166 174.899 176.094 -0.050 0.000 1.168 85 V CA -0.850 61.368 62.300 -0.136 0.000 1.015 85 V CB 2.463 34.157 31.823 -0.215 0.000 1.050 85 V HN 0.675 nan 8.190 nan 0.000 0.433 86 D N 2.189 122.567 120.400 -0.037 0.000 2.427 86 D HA 0.425 5.065 4.640 0.000 0.000 0.226 86 D C 0.944 177.256 176.300 0.020 0.000 1.076 86 D CA -0.291 53.706 54.000 -0.005 0.000 0.849 86 D CB 1.419 42.213 40.800 -0.009 0.000 1.052 86 D HN 0.655 nan 8.370 nan 0.000 0.515 87 L N 3.148 124.397 121.223 0.043 0.000 2.450 87 L HA -0.098 4.242 4.340 0.000 0.000 0.224 87 L C 1.428 178.325 176.870 0.045 0.000 1.149 87 L CA 0.690 55.570 54.840 0.068 0.000 0.816 87 L CB -0.286 41.814 42.059 0.068 0.000 0.932 87 L HN 0.355 nan 8.230 nan 0.000 0.449 88 N N -0.217 118.499 118.700 0.026 0.000 2.515 88 N HA -0.087 4.653 4.740 0.000 0.000 0.185 88 N C 0.655 176.172 175.510 0.012 0.000 1.109 88 N CA 0.281 53.338 53.050 0.012 0.000 0.903 88 N CB 0.124 38.618 38.487 0.012 0.000 0.969 88 N HN 0.288 nan 8.380 nan 0.000 0.450 89 N N 0.446 119.156 118.700 0.018 0.000 2.673 89 N HA 0.160 4.900 4.740 0.000 0.000 0.265 89 N C -1.955 173.566 175.510 0.019 0.000 1.709 89 N CA -0.139 52.919 53.050 0.012 0.000 0.792 89 N CB 0.374 38.862 38.487 0.002 0.000 1.286 89 N HN -0.056 nan 8.380 nan 0.000 0.506 90 L N 1.378 122.630 121.223 0.048 0.000 2.472 90 L HA 0.629 4.969 4.340 0.000 0.000 0.260 90 L C -1.004 175.937 176.870 0.118 0.000 0.963 90 L CA -0.154 54.736 54.840 0.083 0.000 0.829 90 L CB 2.091 44.229 42.059 0.132 0.000 1.348 90 L HN 0.259 nan 8.230 nan 0.000 0.408 91 T N 0.500 115.125 114.554 0.118 0.000 2.900 91 T HA 0.853 5.203 4.350 0.000 0.000 0.295 91 T C -0.703 174.126 174.700 0.215 0.000 1.044 91 T CA -0.526 61.623 62.100 0.083 0.000 0.995 91 T CB 1.513 70.372 68.868 -0.014 0.000 1.072 91 T HN 0.591 nan 8.240 nan 0.000 0.473 92 F N -0.655 119.388 119.950 0.154 0.000 2.629 92 F HA 0.824 5.351 4.527 0.000 0.000 0.316 92 F C -0.478 175.444 175.800 0.202 0.000 1.081 92 F CA -1.326 56.814 58.000 0.234 0.000 0.954 92 F CB 1.388 40.677 39.000 0.483 0.000 1.337 92 F HN 0.491 nan 8.300 nan 0.000 0.474 93 D N -0.291 120.322 120.400 0.356 0.000 2.516 93 D HA 0.119 4.759 4.640 0.000 0.000 0.241 93 D C 0.166 176.583 176.300 0.194 0.000 1.246 93 D CA -0.001 54.107 54.000 0.179 0.000 0.808 93 D CB 0.704 41.563 40.800 0.098 0.000 1.147 93 D HN 0.478 nan 8.370 nan 0.000 0.527 94 R N 0.907 121.579 120.500 0.288 0.000 2.637 94 R HA 0.271 4.611 4.340 0.000 0.000 0.269 94 R C 0.411 176.670 176.300 -0.069 0.000 1.089 94 R CA -0.113 56.002 56.100 0.026 0.000 1.177 94 R CB 0.855 31.051 30.300 -0.173 0.000 1.091 94 R HN -0.121 nan 8.270 nan 0.000 0.540 95 Q N 1.753 121.406 119.800 -0.244 0.000 2.271 95 Q HA 0.262 4.602 4.340 0.000 0.000 0.258 95 Q C -1.223 174.556 176.000 -0.369 0.000 0.936 95 Q CA -0.144 55.572 55.803 -0.146 0.000 0.909 95 Q CB 1.617 30.326 28.738 -0.048 0.000 1.253 95 Q HN 0.457 nan 8.270 nan 0.000 0.440 96 Y N 0.301 120.681 120.300 0.133 0.000 2.485 96 Y HA 0.203 4.753 4.550 0.000 0.000 0.345 96 Y C 1.098 177.102 175.900 0.172 0.000 0.998 96 Y CA -0.838 57.342 58.100 0.133 0.000 1.059 96 Y CB 1.420 39.945 38.460 0.109 0.000 1.234 96 Y HN 0.524 nan 8.280 nan 0.000 0.461 97 D N 1.040 121.649 120.400 0.349 0.000 2.183 97 D HA -0.083 4.557 4.640 0.000 0.000 0.203 97 D C -0.481 176.122 176.300 0.505 0.000 0.969 97 D CA 1.639 55.844 54.000 0.343 0.000 0.842 97 D CB 0.406 41.372 40.800 0.277 0.000 0.957 97 D HN 0.201 nan 8.370 nan 0.000 0.484 98 F N 0.990 121.117 119.950 0.295 0.000 2.630 98 F HA 0.408 4.935 4.527 -0.000 0.000 0.325 98 F C -1.724 174.145 175.800 0.115 0.000 1.184 98 F CA -1.396 56.748 58.000 0.239 0.000 1.011 98 F CB 0.906 40.038 39.000 0.219 0.000 1.268 98 F HN -0.320 nan 8.300 nan 0.000 0.480 99 I N 7.430 128.013 120.570 0.021 0.000 2.465 99 I HA 0.524 4.694 4.170 0.000 0.000 0.291 99 I C -1.046 174.807 176.117 -0.440 0.000 1.014 99 I CA -1.016 60.094 61.300 -0.316 0.000 1.093 99 I CB 2.006 39.925 38.000 -0.136 0.000 1.267 99 I HN 0.610 nan 8.210 nan 0.000 0.431 100 L N 2.672 123.530 121.223 -0.609 0.000 2.370 100 L HA 0.852 5.192 4.340 0.000 0.000 0.266 100 L C -0.497 176.179 176.870 -0.324 0.000 1.002 100 L CA -0.472 54.081 54.840 -0.479 0.000 0.818 100 L CB 2.183 43.862 42.059 -0.633 0.000 1.325 100 L HN 0.492 nan 8.230 nan 0.000 0.418 101 S N 0.812 116.381 115.700 -0.219 0.000 2.721 101 S HA 0.554 5.024 4.470 0.000 0.000 0.264 101 S C -0.627 173.893 174.600 -0.134 0.000 1.161 101 S CA -0.283 57.825 58.200 -0.154 0.000 1.113 101 S CB 0.826 63.975 63.200 -0.086 0.000 1.079 101 S HN 0.925 nan 8.310 nan 0.000 0.479 102 T N 0.698 115.156 114.554 -0.159 0.000 2.770 102 T HA 0.514 4.864 4.350 0.000 0.000 0.283 102 T C 0.729 175.385 174.700 -0.073 0.000 0.988 102 T CA -0.209 61.768 62.100 -0.204 0.000 0.957 102 T CB 0.751 69.376 68.868 -0.403 0.000 0.930 102 T HN 1.773 nan 8.240 nan 0.000 0.443 103 V N 0.639 120.547 119.914 -0.010 0.000 5.175 103 V HA -0.221 3.899 4.120 0.000 0.000 0.279 103 V C 0.438 176.616 176.094 0.140 0.000 0.571 103 V CA 1.235 63.583 62.300 0.080 0.000 0.694 103 V CB -3.054 28.847 31.823 0.130 0.000 0.525 103 V HN 0.778 nan 8.190 nan 0.000 1.093 104 V N -0.488 119.481 119.914 0.092 0.000 3.137 104 V HA 0.195 4.316 4.120 0.000 0.000 0.236 104 V C 2.065 178.223 176.094 0.108 0.000 1.260 104 V CA 1.028 63.444 62.300 0.193 0.000 1.244 104 V CB 0.435 32.318 31.823 0.099 0.000 1.016 104 V HN 0.553 nan 8.190 nan 0.000 0.477 105 L N 1.401 122.633 121.223 0.014 0.000 2.187 105 L HA -0.175 4.165 4.340 0.000 0.000 0.213 105 L C 2.690 179.542 176.870 -0.031 0.000 1.100 105 L CA 1.540 56.373 54.840 -0.013 0.000 0.765 105 L CB -0.610 41.452 42.059 0.005 0.000 0.904 105 L HN 0.451 nan 8.230 nan 0.000 0.437 106 M N -1.861 117.575 119.600 -0.273 0.000 2.460 106 M HA -0.130 4.350 4.480 0.000 0.000 0.263 106 M C 1.614 177.636 176.300 -0.464 0.000 1.071 106 M CA 1.783 56.781 55.300 -0.504 0.000 1.096 106 M CB -1.204 30.672 32.600 -1.207 0.000 1.408 106 M HN 0.076 nan 8.290 nan 0.000 0.463 107 F N 1.667 121.583 119.950 -0.057 0.000 2.710 107 F HA 0.326 4.854 4.527 0.001 0.000 0.298 107 F C 1.160 176.985 175.800 0.043 0.000 1.137 107 F CA -0.044 57.977 58.000 0.035 0.000 1.444 107 F CB -0.450 38.567 39.000 0.027 0.000 1.111 107 F HN 0.035 nan 8.300 nan 0.000 0.580 108 L N 0.196 121.499 121.223 0.134 0.000 2.399 108 L HA 0.207 4.547 4.340 0.000 0.000 0.266 108 L C 0.601 177.497 176.870 0.043 0.000 1.114 108 L CA -0.779 54.095 54.840 0.056 0.000 0.804 108 L CB 0.481 42.517 42.059 -0.039 0.000 1.146 108 L HN -0.027 nan 8.230 nan 0.000 0.451 109 E N 0.634 120.845 120.200 0.019 0.000 2.452 109 E HA -0.024 4.326 4.350 0.000 0.000 0.261 109 E C 0.683 177.259 176.600 -0.039 0.000 0.987 109 E CA 0.169 56.580 56.400 0.019 0.000 0.926 109 E CB 1.053 30.757 29.700 0.007 0.000 0.934 109 E HN 0.729 nan 8.360 nan 0.000 0.452 110 A N 4.778 127.622 122.820 0.040 0.000 1.940 110 A HA -0.267 4.053 4.320 0.000 0.000 0.219 110 A C 1.928 179.456 177.584 -0.092 0.000 1.176 110 A CA 2.007 54.066 52.037 0.036 0.000 0.631 110 A CB -0.460 18.668 19.000 0.212 0.000 0.814 110 A HN 0.738 nan 8.150 nan 0.000 0.446 111 K N -1.054 119.325 120.400 -0.034 0.000 2.360 111 K HA -0.084 4.236 4.320 0.000 0.000 0.201 111 K C 1.426 177.981 176.600 -0.075 0.000 1.046 111 K CA 1.723 57.989 56.287 -0.036 0.000 0.945 111 K CB -0.648 31.848 32.500 -0.008 0.000 0.750 111 K HN 0.265 nan 8.250 nan 0.000 0.464 112 T N 1.620 116.104 114.554 -0.116 0.000 2.904 112 T HA 0.001 4.351 4.350 0.000 0.000 0.267 112 T C 1.746 176.335 174.700 -0.184 0.000 1.059 112 T CA 0.721 62.749 62.100 -0.121 0.000 1.137 112 T CB -0.047 68.756 68.868 -0.108 0.000 0.879 112 T HN 0.124 nan 8.240 nan 0.000 0.467 113 I N 1.937 122.311 120.570 -0.327 0.000 2.163 113 I HA -0.095 4.075 4.170 0.000 0.000 0.243 113 I C -0.591 175.342 176.117 -0.307 0.000 1.085 113 I CA 1.287 62.314 61.300 -0.455 0.000 1.347 113 I CB -2.529 34.930 38.000 -0.902 0.000 1.044 113 I HN 0.188 nan 8.210 nan 0.000 0.408 114 P HA -0.085 nan 4.420 nan 0.000 0.216 114 P C 1.794 179.059 177.300 -0.059 0.000 1.153 114 P CA 1.835 64.940 63.100 0.009 0.000 0.848 114 P CB -0.308 31.482 31.700 0.150 0.000 0.787 115 G N 0.125 108.890 108.800 -0.059 0.000 2.408 115 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 115 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 115 G C 1.499 176.355 174.900 -0.075 0.000 1.150 115 G CA 0.500 45.567 45.100 -0.056 0.000 0.776 115 G HN 0.221 nan 8.290 nan 0.000 0.542 116 L N 0.679 121.852 121.223 -0.084 0.000 2.056 116 L HA 0.171 4.511 4.340 0.000 0.000 0.207 116 L C 2.618 179.458 176.870 -0.051 0.000 1.078 116 L CA 1.230 56.050 54.840 -0.034 0.000 0.749 116 L CB -0.373 41.667 42.059 -0.032 0.000 0.901 116 L HN 0.243 nan 8.230 nan 0.000 0.433 117 I N -0.417 120.056 120.570 -0.161 0.000 2.226 117 I HA -0.276 3.894 4.170 0.000 0.000 0.245 117 I C 2.567 178.590 176.117 -0.157 0.000 1.100 117 I CA 1.117 62.298 61.300 -0.197 0.000 1.374 117 I CB -0.602 37.120 38.000 -0.463 0.000 1.057 117 I HN 0.353 nan 8.210 nan 0.000 0.413 118 A N 0.582 123.325 122.820 -0.129 0.000 1.902 118 A HA -0.290 4.030 4.320 0.000 0.000 0.217 118 A C 2.086 179.630 177.584 -0.067 0.000 1.181 118 A CA 2.332 54.322 52.037 -0.078 0.000 0.623 118 A CB -1.089 17.886 19.000 -0.042 0.000 0.818 118 A HN 0.552 nan 8.150 nan 0.000 0.443 119 N N -1.154 117.481 118.700 -0.108 0.000 2.188 119 N HA -0.123 4.617 4.740 0.000 0.000 0.184 119 N C 1.920 177.355 175.510 -0.125 0.000 1.018 119 N CA 1.324 54.233 53.050 -0.235 0.000 0.858 119 N CB -0.186 38.038 38.487 -0.438 0.000 0.989 119 N HN 0.512 nan 8.380 nan 0.000 0.426 120 M N 0.453 120.104 119.600 0.086 0.000 2.080 120 M HA -0.224 4.256 4.480 0.000 0.000 0.260 120 M C 2.148 178.600 176.300 0.255 0.000 1.068 120 M CA 1.685 57.143 55.300 0.263 0.000 1.109 120 M CB -0.299 32.422 32.600 0.201 0.000 1.342 120 M HN 0.228 nan 8.290 nan 0.000 0.405 121 Q N 0.114 120.011 119.800 0.163 0.000 2.084 121 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 121 Q C 2.045 178.239 176.000 0.324 0.000 0.978 121 Q CA 1.749 57.750 55.803 0.330 0.000 0.844 121 Q CB -0.312 28.517 28.738 0.152 0.000 0.898 121 Q HN 0.597 nan 8.270 nan 0.000 0.426 122 R N -0.516 120.081 120.500 0.161 0.000 2.148 122 R HA 0.021 4.361 4.340 0.000 0.000 0.223 122 R C 1.494 177.872 176.300 0.130 0.000 1.088 122 R CA 1.266 57.434 56.100 0.113 0.000 0.985 122 R CB -0.409 29.912 30.300 0.035 0.000 0.880 122 R HN 0.090 nan 8.270 nan 0.000 0.451 123 C N 1.518 120.926 119.300 0.180 0.000 2.613 123 C HA 0.219 4.679 4.460 0.000 0.000 0.273 123 C C 0.218 175.430 174.990 0.370 0.000 1.304 123 C CA -0.211 58.979 59.018 0.287 0.000 1.702 123 C CB -1.018 26.989 27.740 0.445 0.000 1.792 123 C HN 0.410 nan 8.230 nan 0.000 0.588 124 T N 1.835 116.588 114.554 0.332 0.000 2.799 124 T HA 0.199 4.549 4.350 0.000 0.000 0.286 124 T C 0.052 174.853 174.700 0.168 0.000 0.973 124 T CA -0.210 62.086 62.100 0.326 0.000 1.035 124 T CB 0.866 70.019 68.868 0.476 0.000 0.932 124 T HN 0.371 nan 8.240 nan 0.000 0.469 125 K N 3.381 123.864 120.400 0.138 0.000 2.414 125 K HA 0.166 4.486 4.320 0.000 0.000 0.272 125 K C -2.414 174.169 176.600 -0.028 0.000 0.993 125 K CA -1.395 54.923 56.287 0.052 0.000 0.964 125 K CB -0.015 32.520 32.500 0.058 0.000 0.925 125 K HN 0.296 nan 8.250 nan 0.000 0.487 126 P HA -0.080 nan 4.420 nan 0.000 0.265 126 P C 0.589 177.812 177.300 -0.128 0.000 1.193 126 P CA 0.823 63.844 63.100 -0.133 0.000 0.765 126 P CB 0.512 32.152 31.700 -0.099 0.000 0.823 127 G N 1.665 110.341 108.800 -0.207 0.000 2.205 127 G HA2 -0.189 3.771 3.960 0.000 0.000 0.261 127 G HA3 -0.189 3.771 3.960 0.000 0.000 0.261 127 G C 0.665 175.439 174.900 -0.210 0.000 0.980 127 G CA -0.038 44.943 45.100 -0.198 0.000 0.632 127 G HN 0.896 nan 8.290 nan 0.000 0.533 128 G N -1.000 107.727 108.800 -0.121 0.000 2.651 128 G HA2 0.540 4.500 3.960 0.000 0.000 0.260 128 G HA3 0.540 4.500 3.960 0.000 0.000 0.260 128 G C -0.530 174.380 174.900 0.017 0.000 1.216 128 G CA -0.422 44.719 45.100 0.068 0.000 0.913 128 G HN 0.343 nan 8.290 nan 0.000 0.535 129 Y N -0.634 119.851 120.300 0.308 0.000 2.524 129 Y HA 0.432 4.982 4.550 0.000 0.000 0.344 129 Y C 0.159 176.379 175.900 0.534 0.000 1.012 129 Y CA -0.904 57.438 58.100 0.402 0.000 1.068 129 Y CB 2.410 41.007 38.460 0.228 0.000 1.249 129 Y HN 0.352 nan 8.280 nan 0.000 0.468 130 N N 1.553 120.620 118.700 0.612 0.000 2.269 130 N HA 0.507 5.247 4.740 0.000 0.000 0.304 130 N C -1.968 173.665 175.510 0.205 0.000 1.072 130 N CA -0.683 52.565 53.050 0.329 0.000 0.802 130 N CB 2.186 40.727 38.487 0.090 0.000 1.348 130 N HN 0.470 nan 8.380 nan 0.000 0.484 131 L N 2.290 123.598 121.223 0.142 0.000 2.349 131 L HA 0.670 5.010 4.340 0.000 0.000 0.278 131 L C -1.355 175.465 176.870 -0.083 0.000 0.996 131 L CA -0.318 54.553 54.840 0.051 0.000 0.825 131 L CB 0.702 42.857 42.059 0.159 0.000 1.243 131 L HN 0.514 nan 8.230 nan 0.000 0.412 132 I N 5.392 125.895 120.570 -0.111 0.000 2.533 132 I HA 0.555 4.725 4.170 0.000 0.000 0.290 132 I C -1.144 174.929 176.117 -0.074 0.000 1.056 132 I CA -0.881 60.367 61.300 -0.087 0.000 1.057 132 I CB 2.340 40.302 38.000 -0.063 0.000 1.240 132 I HN 0.254 nan 8.210 nan 0.000 0.423 133 V N 4.977 124.860 119.914 -0.050 0.000 2.525 133 V HA 0.878 4.998 4.120 0.000 0.000 0.299 133 V C -0.373 175.794 176.094 0.123 0.000 1.034 133 V CA -0.367 61.932 62.300 -0.000 0.000 0.863 133 V CB 1.545 33.305 31.823 -0.104 0.000 0.999 133 V HN 0.859 nan 8.190 nan 0.000 0.423 134 A N 3.563 126.532 122.820 0.248 0.000 2.604 134 A HA 0.933 5.253 4.320 0.000 0.000 0.295 134 A C -0.216 177.470 177.584 0.169 0.000 1.067 134 A CA -0.168 52.025 52.037 0.261 0.000 0.683 134 A CB 1.477 20.676 19.000 0.331 0.000 1.281 134 A HN 1.651 nan 8.150 nan 0.000 0.407 135 A N 1.558 124.262 122.820 -0.193 0.000 2.531 135 A HA 0.526 4.846 4.320 0.000 0.000 0.236 135 A C 0.319 177.685 177.584 -0.363 0.000 1.062 135 A CA 0.648 52.281 52.037 -0.674 0.000 0.760 135 A CB -0.384 18.209 19.000 -0.679 0.000 0.995 135 A HN 0.846 nan 8.150 nan 0.000 0.501 136 M N 1.017 120.396 119.600 -0.368 0.000 2.724 136 M HA 0.422 4.902 4.480 0.000 0.000 0.310 136 M C -0.920 175.289 176.300 -0.152 0.000 1.217 136 M CA -0.648 54.549 55.300 -0.172 0.000 0.894 136 M CB 1.942 34.500 32.600 -0.071 0.000 1.719 136 M HN 0.710 nan 8.290 nan 0.000 0.479 137 D N 1.354 121.696 120.400 -0.096 0.000 2.549 137 D HA 0.531 5.171 4.640 0.000 0.000 0.251 137 D C -1.315 174.980 176.300 -0.009 0.000 1.153 137 D CA 0.031 53.997 54.000 -0.057 0.000 0.861 137 D CB 1.373 42.123 40.800 -0.083 0.000 1.207 137 D HN 0.703 nan 8.370 nan 0.000 0.543 138 T N -0.422 114.149 114.554 0.028 0.000 2.838 138 T HA 0.679 5.029 4.350 0.000 0.000 0.292 138 T C 1.068 175.785 174.700 0.029 0.000 1.113 138 T CA -0.219 61.908 62.100 0.045 0.000 1.008 138 T CB 1.300 70.224 68.868 0.094 0.000 1.259 138 T HN 0.114 nan 8.240 nan 0.000 0.520 139 A N 0.457 123.285 122.820 0.014 0.000 1.930 139 A HA 0.028 4.348 4.320 0.000 0.000 0.217 139 A C 1.772 179.318 177.584 -0.064 0.000 1.175 139 A CA 1.768 53.794 52.037 -0.019 0.000 0.627 139 A CB -1.136 17.854 19.000 -0.016 0.000 0.815 139 A HN 0.855 nan 8.150 nan 0.000 0.443 140 D N -1.961 118.399 120.400 -0.066 0.000 2.224 140 D HA -0.021 4.619 4.640 0.000 0.000 0.205 140 D C -0.408 175.525 176.300 -0.612 0.000 0.965 140 D CA 1.149 54.984 54.000 -0.275 0.000 0.852 140 D CB -0.097 40.598 40.800 -0.175 0.000 0.947 140 D HN 0.570 nan 8.370 nan 0.000 0.494 141 Y N -0.657 119.635 120.300 -0.013 0.000 2.592 141 Y HA 0.313 4.863 4.550 -0.000 0.000 0.354 141 Y C -2.399 173.479 175.900 -0.035 0.000 1.063 141 Y CA -2.482 55.607 58.100 -0.019 0.000 1.205 141 Y CB 1.310 39.762 38.460 -0.014 0.000 1.106 141 Y HN -0.193 nan 8.280 nan 0.000 0.649 142 P HA -0.043 nan 4.420 nan 0.000 0.265 142 P C -0.151 177.149 177.300 -0.000 0.000 1.193 142 P CA -0.004 63.097 63.100 0.002 0.000 0.765 142 P CB 0.729 32.413 31.700 -0.026 0.000 0.823 143 C N 4.133 123.419 119.300 -0.025 0.000 2.256 143 C HA 0.296 4.756 4.460 0.000 0.000 0.333 143 C C 1.543 176.489 174.990 -0.074 0.000 1.183 143 C CA 0.395 59.383 59.018 -0.051 0.000 1.692 143 C CB -1.632 26.083 27.740 -0.042 0.000 2.274 143 C HN 0.737 nan 8.230 nan 0.000 0.509 144 T N 1.125 115.623 114.554 -0.093 0.000 3.085 144 T HA 0.065 4.415 4.350 0.000 0.000 0.264 144 T C 0.742 175.358 174.700 -0.141 0.000 1.019 144 T CA 0.557 62.602 62.100 -0.092 0.000 0.910 144 T CB -0.203 68.628 68.868 -0.062 0.000 1.059 144 T HN 0.819 nan 8.240 nan 0.000 0.542 145 V N -2.072 117.691 119.914 -0.252 0.000 3.596 145 V HA 0.691 4.811 4.120 0.000 0.000 0.289 145 V C 1.642 177.519 176.094 -0.362 0.000 1.336 145 V CA 0.098 62.202 62.300 -0.326 0.000 1.137 145 V CB -0.909 30.624 31.823 -0.483 0.000 0.966 145 V HN 0.662 nan 8.190 nan 0.000 0.428 146 G N -0.318 108.325 108.800 -0.262 0.000 2.141 146 G HA2 -0.240 3.720 3.960 0.000 0.000 0.231 146 G HA3 -0.240 3.720 3.960 0.000 0.000 0.231 146 G C -0.315 174.559 174.900 -0.043 0.000 0.984 146 G CA -0.082 44.942 45.100 -0.126 0.000 0.660 146 G HN 0.418 nan 8.290 nan 0.000 0.525 147 F N 0.781 120.702 119.950 -0.049 0.000 2.608 147 F HA 0.311 4.838 4.527 -0.000 0.000 0.380 147 F C -0.124 175.646 175.800 -0.051 0.000 1.083 147 F CA -1.130 56.815 58.000 -0.092 0.000 1.266 147 F CB 0.408 39.280 39.000 -0.213 0.000 1.076 147 F HN -0.095 nan 8.300 nan 0.000 0.574 148 P HA -0.145 nan 4.420 nan 0.000 0.219 148 P C -0.322 177.076 177.300 0.164 0.000 1.146 148 P CA 1.377 64.569 63.100 0.152 0.000 0.808 148 P CB 0.159 31.952 31.700 0.155 0.000 0.779 149 F N -0.411 119.513 119.950 -0.042 0.000 2.569 149 F HA 0.658 5.185 4.527 -0.000 0.000 0.312 149 F C -1.619 174.068 175.800 -0.188 0.000 1.109 149 F CA -1.406 56.513 58.000 -0.134 0.000 0.919 149 F CB 1.518 40.392 39.000 -0.209 0.000 1.211 149 F HN -0.180 nan 8.300 nan 0.000 0.446 150 A N 4.874 126.888 122.820 -1.344 0.000 2.486 150 A HA 0.692 5.012 4.320 0.000 0.000 0.300 150 A C -1.730 175.070 177.584 -1.307 0.000 1.048 150 A CA -0.557 50.788 52.037 -1.153 0.000 0.696 150 A CB 0.628 19.361 19.000 -0.446 0.000 1.278 150 A HN 0.590 nan 8.150 nan 0.000 0.405 151 F N 1.671 121.171 119.950 -0.751 0.000 2.506 151 F HA 0.269 4.796 4.527 -0.000 0.000 0.351 151 F C 1.192 176.901 175.800 -0.152 0.000 1.136 151 F CA 0.930 58.779 58.000 -0.252 0.000 1.298 151 F CB 0.780 39.785 39.000 0.008 0.000 1.145 151 F HN 0.500 nan 8.300 nan 0.000 0.593 152 K N 0.971 121.490 120.400 0.199 0.000 2.109 152 K HA 0.147 4.467 4.320 0.000 0.000 0.243 152 K C -0.020 176.659 176.600 0.131 0.000 1.006 152 K CA -0.995 55.359 56.287 0.111 0.000 0.917 152 K CB 0.525 33.078 32.500 0.088 0.000 1.081 152 K HN 0.482 nan 8.250 nan 0.000 0.468 153 E N 0.987 121.240 120.200 0.089 0.000 2.493 153 E HA -0.097 4.253 4.350 0.000 0.000 0.255 153 E C 0.494 177.150 176.600 0.093 0.000 0.999 153 E CA 1.215 57.669 56.400 0.090 0.000 0.934 153 E CB 0.220 29.962 29.700 0.070 0.000 0.940 153 E HN 0.786 nan 8.360 nan 0.000 0.473 154 G N 4.676 113.548 108.800 0.120 0.000 2.205 154 G HA2 -0.375 3.585 3.960 0.000 0.000 0.261 154 G HA3 -0.375 3.585 3.960 0.000 0.000 0.261 154 G C 0.886 175.813 174.900 0.045 0.000 0.980 154 G CA 0.630 45.775 45.100 0.076 0.000 0.632 154 G HN 0.645 nan 8.290 nan 0.000 0.533 155 E N -0.464 119.799 120.200 0.104 0.000 2.072 155 E HA 0.015 4.365 4.350 0.000 0.000 0.190 155 E C 2.479 179.156 176.600 0.128 0.000 0.982 155 E CA 1.302 57.780 56.400 0.130 0.000 0.803 155 E CB -0.124 29.781 29.700 0.341 0.000 0.755 155 E HN 0.549 nan 8.360 nan 0.000 0.453 156 L N 1.427 122.635 121.223 -0.026 0.000 2.056 156 L HA -0.103 4.237 4.340 0.000 0.000 0.207 156 L C 2.422 179.344 176.870 0.087 0.000 1.078 156 L CA 1.672 56.439 54.840 -0.122 0.000 0.749 156 L CB -0.508 41.164 42.059 -0.644 0.000 0.901 156 L HN 0.013 nan 8.230 nan 0.000 0.433 157 R N -0.371 120.060 120.500 -0.115 0.000 2.083 157 R HA -0.233 4.107 4.340 0.000 0.000 0.237 157 R C 2.571 178.788 176.300 -0.137 0.000 1.137 157 R CA 1.917 57.756 56.100 -0.435 0.000 0.951 157 R CB -0.341 29.452 30.300 -0.846 0.000 0.851 157 R HN 0.416 nan 8.270 nan 0.000 0.434 158 R N -0.629 119.814 120.500 -0.096 0.000 2.081 158 R HA -0.189 4.151 4.340 0.000 0.000 0.235 158 R C 1.956 178.210 176.300 -0.077 0.000 1.131 158 R CA 1.751 57.792 56.100 -0.098 0.000 0.960 158 R CB -0.471 29.745 30.300 -0.139 0.000 0.856 158 R HN 0.267 nan 8.270 nan 0.000 0.436 159 Y N -0.451 119.840 120.300 -0.014 0.000 2.228 159 Y HA -0.252 4.299 4.550 0.000 0.000 0.285 159 Y C 1.153 176.853 175.900 -0.333 0.000 1.178 159 Y CA 1.598 59.633 58.100 -0.108 0.000 1.202 159 Y CB -0.233 38.215 38.460 -0.019 0.000 0.974 159 Y HN 0.162 nan 8.280 nan 0.000 0.527 160 Y N 0.092 120.355 120.300 -0.061 0.000 2.625 160 Y HA 0.146 4.696 4.550 0.000 0.000 0.285 160 Y C 0.601 176.482 175.900 -0.031 0.000 1.168 160 Y CA -0.832 57.131 58.100 -0.228 0.000 1.250 160 Y CB -0.232 38.035 38.460 -0.323 0.000 1.130 160 Y HN -0.156 nan 8.280 nan 0.000 0.526 161 E N 0.355 120.591 120.200 0.060 0.000 2.502 161 E HA 0.050 4.400 4.350 0.000 0.000 0.261 161 E C 1.307 178.029 176.600 0.202 0.000 0.974 161 E CA 1.341 57.797 56.400 0.093 0.000 0.936 161 E CB 0.644 30.366 29.700 0.037 0.000 0.926 161 E HN 0.645 nan 8.360 nan 0.000 0.459 162 G N 2.378 111.298 108.800 0.200 0.000 2.241 162 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 162 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 162 G C -0.317 174.747 174.900 0.273 0.000 0.998 162 G CA 0.070 45.296 45.100 0.210 0.000 0.621 162 G HN 0.385 nan 8.290 nan 0.000 0.519 163 W N 1.104 122.441 121.300 0.062 0.000 2.509 163 W HA 0.688 5.348 4.660 -0.000 0.000 0.351 163 W C 0.455 177.005 176.519 0.053 0.000 1.107 163 W CA -1.169 56.225 57.345 0.082 0.000 1.264 163 W CB 0.724 30.305 29.460 0.202 0.000 1.312 163 W HN 0.166 nan 8.180 nan 0.000 0.608 164 E N 2.084 122.426 120.200 0.237 0.000 2.223 164 E HA 0.161 4.511 4.350 0.000 0.000 0.282 164 E C -0.228 176.487 176.600 0.191 0.000 1.046 164 E CA -0.357 56.133 56.400 0.149 0.000 0.857 164 E CB 0.473 30.214 29.700 0.069 0.000 1.055 164 E HN 0.313 nan 8.360 nan 0.000 0.409 165 R N 4.211 124.799 120.500 0.148 0.000 2.608 165 R HA 0.090 4.430 4.340 0.000 0.000 0.277 165 R C 0.990 177.375 176.300 0.141 0.000 1.341 165 R CA -0.356 55.829 56.100 0.141 0.000 1.199 165 R CB 0.533 30.885 30.300 0.086 0.000 1.156 165 R HN 0.457 nan 8.270 nan 0.000 0.558 166 V N 1.715 121.727 119.914 0.165 0.000 2.343 166 V HA -0.198 3.922 4.120 0.000 0.000 0.247 166 V C 0.973 177.143 176.094 0.127 0.000 1.051 166 V CA 1.654 64.047 62.300 0.156 0.000 1.036 166 V CB -0.279 31.680 31.823 0.228 0.000 0.654 166 V HN 0.528 nan 8.190 nan 0.000 0.451 167 K N -0.989 119.491 120.400 0.133 0.000 2.482 167 K HA 0.446 4.766 4.320 0.000 0.000 0.251 167 K C -1.986 174.708 176.600 0.157 0.000 0.936 167 K CA -0.669 55.682 56.287 0.107 0.000 0.791 167 K CB 2.023 34.559 32.500 0.059 0.000 1.213 167 K HN 0.069 nan 8.250 nan 0.000 0.428 168 Y N 3.761 124.064 120.300 0.005 0.000 2.358 168 Y HA 0.328 4.878 4.550 0.000 0.000 0.324 168 Y C -1.648 174.248 175.900 -0.007 0.000 1.123 168 Y CA -0.571 57.521 58.100 -0.013 0.000 1.067 168 Y CB 1.210 39.662 38.460 -0.014 0.000 1.230 168 Y HN 0.863 nan 8.280 nan 0.000 0.429 169 N N 1.803 120.183 118.700 -0.533 0.000 2.525 169 N HA 0.409 5.149 4.740 0.000 0.000 0.270 169 N C -1.550 173.680 175.510 -0.467 0.000 1.321 169 N CA -0.914 51.924 53.050 -0.353 0.000 0.797 169 N CB 1.883 40.289 38.487 -0.134 0.000 1.529 169 N HN 0.504 nan 8.380 nan 0.000 0.491 170 E N -0.573 119.495 120.200 -0.220 0.000 3.167 170 E HA 0.181 4.531 4.350 0.000 0.000 0.210 170 E C -1.014 175.543 176.600 -0.072 0.000 1.004 170 E CA -0.577 55.741 56.400 -0.137 0.000 1.256 170 E CB 0.115 29.782 29.700 -0.056 0.000 1.193 170 E HN 0.488 nan 8.360 nan 0.000 0.448 171 D N 1.081 121.439 120.400 -0.069 0.000 2.423 171 D HA -0.020 4.620 4.640 0.000 0.000 0.238 171 D C 0.251 176.515 176.300 -0.061 0.000 1.142 171 D CA 0.111 54.077 54.000 -0.058 0.000 0.884 171 D CB 1.146 41.916 40.800 -0.050 0.000 1.199 171 D HN -0.097 nan 8.370 nan 0.000 0.438 172 V N 2.056 121.888 119.914 -0.137 0.000 2.485 172 V HA 0.375 4.495 4.120 0.000 0.000 0.287 172 V C 1.235 177.283 176.094 -0.076 0.000 1.022 172 V CA 0.429 62.591 62.300 -0.230 0.000 1.067 172 V CB 0.631 32.209 31.823 -0.409 0.000 0.967 172 V HN 0.626 nan 8.190 nan 0.000 0.479 173 G N 4.439 113.270 108.800 0.051 0.000 3.008 173 G HA2 0.680 4.640 3.960 0.000 0.000 0.181 173 G HA3 0.680 4.640 3.960 0.000 0.000 0.181 173 G C -0.777 174.185 174.900 0.104 0.000 1.309 173 G CA -0.516 44.625 45.100 0.068 0.000 1.009 173 G HN 0.604 nan 8.290 nan 0.000 0.584 174 E N -0.814 119.450 120.200 0.107 0.000 2.293 174 E HA 0.426 4.776 4.350 0.000 0.000 0.270 174 E C -0.882 175.847 176.600 0.215 0.000 0.879 174 E CA -0.530 55.947 56.400 0.128 0.000 0.756 174 E CB 2.806 32.523 29.700 0.028 0.000 1.208 174 E HN 0.174 nan 8.360 nan 0.000 0.428 175 L N 1.747 123.115 121.223 0.241 0.000 2.439 175 L HA 0.177 4.517 4.340 0.000 0.000 0.261 175 L C 0.632 177.618 176.870 0.194 0.000 1.153 175 L CA -0.475 54.534 54.840 0.281 0.000 0.808 175 L CB 0.507 42.702 42.059 0.226 0.000 1.126 175 L HN 0.516 nan 8.230 nan 0.000 0.460 176 H N 3.529 122.684 119.070 0.141 0.000 2.855 176 H HA 0.343 4.899 4.556 -0.000 0.000 0.238 176 H C -0.824 174.547 175.328 0.072 0.000 1.847 176 H CA 0.017 56.119 56.048 0.091 0.000 1.368 176 H CB -0.134 29.687 29.762 0.098 0.000 1.758 176 H HN 0.424 nan 8.280 nan 0.000 0.546 177 R N 0.847 121.435 120.500 0.148 0.000 2.725 177 R HA 0.155 4.495 4.340 0.000 0.000 0.254 177 R C -1.201 175.130 176.300 0.052 0.000 1.076 177 R CA -0.507 55.658 56.100 0.109 0.000 0.940 177 R CB 0.735 31.086 30.300 0.084 0.000 1.260 177 R HN 0.423 nan 8.270 nan 0.000 0.466 178 T N -0.640 113.937 114.554 0.038 0.000 2.945 178 T HA 0.538 4.888 4.350 0.000 0.000 0.286 178 T C -0.146 174.565 174.700 0.018 0.000 1.025 178 T CA -0.795 61.318 62.100 0.022 0.000 1.039 178 T CB 1.323 70.199 68.868 0.013 0.000 1.068 178 T HN 0.561 nan 8.240 nan 0.000 0.497 179 D N 0.526 120.935 120.400 0.015 0.000 2.466 179 D HA 0.451 5.091 4.640 0.000 0.000 0.262 179 D C 1.486 177.790 176.300 0.006 0.000 1.177 179 D CA -0.629 53.377 54.000 0.010 0.000 1.035 179 D CB 0.140 40.946 40.800 0.010 0.000 1.105 179 D HN 0.637 nan 8.370 nan 0.000 0.551 180 A N -0.231 122.591 122.820 0.003 0.000 2.186 180 A HA -0.194 4.126 4.320 0.000 0.000 0.219 180 A C 1.363 178.949 177.584 0.002 0.000 1.159 180 A CA 0.975 53.013 52.037 0.002 0.000 0.680 180 A CB -0.790 18.209 19.000 -0.001 0.000 0.787 180 A HN 0.521 nan 8.150 nan 0.000 0.467 181 N N -1.043 117.659 118.700 0.003 0.000 2.280 181 N HA 0.130 4.870 4.740 0.000 0.000 0.192 181 N C 1.166 176.678 175.510 0.004 0.000 1.109 181 N CA 0.948 54.000 53.050 0.003 0.000 0.855 181 N CB 0.431 38.920 38.487 0.004 0.000 0.974 181 N HN 0.601 nan 8.380 nan 0.000 0.482 182 G N 0.980 109.782 108.800 0.005 0.000 2.148 182 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 182 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 182 G C -0.102 174.799 174.900 0.002 0.000 0.981 182 G CA -0.189 44.913 45.100 0.004 0.000 0.670 182 G HN 0.271 nan 8.290 nan 0.000 0.528 183 N N 0.353 119.056 118.700 0.005 0.000 2.487 183 N HA 0.430 5.170 4.740 0.000 0.000 0.292 183 N C 0.456 175.972 175.510 0.010 0.000 1.108 183 N CA -0.643 52.410 53.050 0.006 0.000 0.956 183 N CB 0.737 39.230 38.487 0.011 0.000 1.176 183 N HN 0.098 nan 8.380 nan 0.000 0.484 184 R N 1.176 121.678 120.500 0.004 0.000 2.570 184 R HA 0.183 4.524 4.340 0.000 0.000 0.277 184 R C 0.266 176.589 176.300 0.039 0.000 1.039 184 R CA -0.117 55.990 56.100 0.011 0.000 1.065 184 R CB 0.121 30.414 30.300 -0.011 0.000 0.964 184 R HN 0.535 nan 8.270 nan 0.000 0.428 185 I N 3.612 124.214 120.570 0.054 0.000 2.618 185 I HA -0.019 4.151 4.170 0.000 0.000 0.284 185 I C 0.902 177.086 176.117 0.111 0.000 1.146 185 I CA 0.514 61.860 61.300 0.076 0.000 1.425 185 I CB 0.304 38.341 38.000 0.063 0.000 1.383 185 I HN 0.138 nan 8.210 nan 0.000 0.562 186 K N 6.386 126.873 120.400 0.145 0.000 2.205 186 K HA 0.601 4.921 4.320 0.000 0.000 0.279 186 K C -0.961 175.754 176.600 0.192 0.000 1.027 186 K CA -0.607 55.781 56.287 0.167 0.000 0.932 186 K CB 1.340 33.982 32.500 0.235 0.000 1.032 186 K HN 0.282 nan 8.250 nan 0.000 0.466 187 L N 1.960 123.235 121.223 0.088 0.000 2.513 187 L HA 0.307 4.647 4.340 0.000 0.000 0.261 187 L C -0.907 175.906 176.870 -0.096 0.000 0.945 187 L CA -0.431 54.413 54.840 0.007 0.000 0.848 187 L CB 1.966 44.006 42.059 -0.032 0.000 1.334 187 L HN 0.514 nan 8.230 nan 0.000 0.407 188 R N 2.803 123.181 120.500 -0.203 0.000 2.590 188 R HA 0.426 4.766 4.340 0.000 0.000 0.274 188 R C -1.339 174.846 176.300 -0.191 0.000 1.061 188 R CA 0.178 56.191 56.100 -0.144 0.000 1.081 188 R CB 0.416 30.644 30.300 -0.120 0.000 0.984 188 R HN 0.336 nan 8.270 nan 0.000 0.448 189 F N 0.351 120.256 119.950 -0.075 0.000 2.508 189 F HA 0.426 4.953 4.527 0.000 0.000 0.325 189 F C 0.330 176.068 175.800 -0.103 0.000 1.090 189 F CA -0.953 57.016 58.000 -0.051 0.000 0.945 189 F CB 1.780 40.758 39.000 -0.035 0.000 1.156 189 F HN 0.486 nan 8.300 nan 0.000 0.463 190 A N 1.763 124.610 122.820 0.046 0.000 2.320 190 A HA 0.677 4.997 4.320 0.000 0.000 0.287 190 A C -0.355 177.138 177.584 -0.152 0.000 1.181 190 A CA -0.209 51.731 52.037 -0.161 0.000 0.831 190 A CB 0.131 19.006 19.000 -0.209 0.000 1.102 190 A HN 0.703 nan 8.150 nan 0.000 0.513 191 T N 3.520 117.892 114.554 -0.303 0.000 2.841 191 T HA 0.608 4.958 4.350 0.000 0.000 0.285 191 T C -0.596 173.936 174.700 -0.281 0.000 0.991 191 T CA -0.179 61.797 62.100 -0.206 0.000 0.966 191 T CB 0.853 69.642 68.868 -0.131 0.000 0.962 191 T HN 0.734 nan 8.240 nan 0.000 0.438 192 M N 4.578 124.090 119.600 -0.146 0.000 2.324 192 M HA 0.631 5.111 4.480 0.000 0.000 0.288 192 M C -2.253 174.026 176.300 -0.035 0.000 1.097 192 M CA -1.076 54.200 55.300 -0.041 0.000 0.928 192 M CB 1.741 34.327 32.600 -0.023 0.000 1.648 192 M HN 0.508 nan 8.290 nan 0.000 0.460 193 L N 5.015 126.265 121.223 0.044 0.000 2.319 193 L HA 0.911 5.251 4.340 0.000 0.000 0.281 193 L C -1.385 175.593 176.870 0.181 0.000 1.005 193 L CA 0.071 54.980 54.840 0.115 0.000 0.828 193 L CB 1.441 43.574 42.059 0.123 0.000 1.227 193 L HN 0.772 nan 8.230 nan 0.000 0.415 194 A N 5.475 128.417 122.820 0.203 0.000 2.365 194 A HA 0.820 5.140 4.320 0.000 0.000 0.318 194 A C -0.837 177.036 177.584 0.481 0.000 1.091 194 A CA -0.763 51.445 52.037 0.284 0.000 0.763 194 A CB 1.203 20.241 19.000 0.062 0.000 1.248 194 A HN 0.718 nan 8.150 nan 0.000 0.442 195 R N 1.697 122.379 120.500 0.303 0.000 2.445 195 R HA 0.399 4.739 4.340 0.000 0.000 0.308 195 R C -0.507 175.655 176.300 -0.230 0.000 0.961 195 R CA -0.552 55.458 56.100 -0.150 0.000 0.862 195 R CB 1.210 31.187 30.300 -0.539 0.000 1.144 195 R HN 0.794 nan 8.270 nan 0.000 0.447 196 K N 3.672 123.661 120.400 -0.685 0.000 2.218 196 K HA 0.099 4.419 4.320 0.000 0.000 0.276 196 K C -0.039 176.195 176.600 -0.610 0.000 1.022 196 K CA -0.418 55.147 56.287 -1.203 0.000 0.946 196 K CB 0.800 32.504 32.500 -1.326 0.000 1.000 196 K HN 0.581 nan 8.250 nan 0.000 0.468 197 K N 0.000 120.092 120.400 -0.513 0.000 2.780 197 K HA 0.000 4.320 4.320 0.000 0.000 0.191 197 K CA 0.000 56.118 56.287 -0.282 0.000 0.838 197 K CB 0.000 32.379 32.500 -0.202 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543