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 2q1z_1_A DATA FIRST_RESID 5 DATA SEQUENCE SDRTDWVALM RAIRDHRDEA AFAELFQHFA PKVKGFLMKS GSVASQAEEC DATA SEQUENCE AQDVMATVWQ KAHLFDPSRA SVATWIFTIA RNRRIDGLRK DRQPEPEDLF DATA SEQUENCE WGPDSEPDQA DVYEMQQENA RLGRAIARLP EAQRALIERA FFGDLTHREL DATA SEQUENCE AAETGLPLGT IKSRIRLALD RLRQHM 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.555 174.600 -0.076 0.000 1.055 5 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 5 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 6 D N -0.376 119.957 120.400 -0.112 0.000 2.671 6 D HA 0.381 5.021 4.640 0.000 0.000 0.273 6 D C 0.091 176.287 176.300 -0.174 0.000 1.264 6 D CA -0.523 53.394 54.000 -0.139 0.000 0.788 6 D CB 1.324 42.012 40.800 -0.187 0.000 1.324 6 D HN 0.580 nan 8.370 nan 0.000 0.424 7 R N -0.371 120.029 120.500 -0.167 0.000 2.357 7 R HA 0.032 4.372 4.340 0.000 0.000 0.202 7 R C 0.794 176.878 176.300 -0.361 0.000 1.047 7 R CA 0.733 56.738 56.100 -0.157 0.000 1.034 7 R CB 0.154 30.405 30.300 -0.082 0.000 0.875 7 R HN 0.182 nan 8.270 nan 0.000 0.473 8 T N -0.631 113.543 114.554 -0.634 0.000 3.253 8 T HA -0.018 4.332 4.350 0.000 0.000 0.299 8 T C -0.842 172.988 174.700 -1.450 0.000 0.927 8 T CA -0.295 61.053 62.100 -1.253 0.000 0.926 8 T CB 0.401 68.888 68.868 -0.634 0.000 1.183 8 T HN 0.022 nan 8.240 nan 0.000 0.557 9 D N 0.582 120.484 120.400 -0.831 0.000 2.500 9 D HA 0.172 4.812 4.640 0.000 0.000 0.219 9 D C 0.587 176.707 176.300 -0.300 0.000 1.137 9 D CA -0.699 53.006 54.000 -0.493 0.000 0.946 9 D CB 0.095 40.756 40.800 -0.232 0.000 1.022 9 D HN 0.430 nan 8.370 nan 0.000 0.518 10 W N 2.278 123.596 121.300 0.029 0.000 2.388 10 W HA -0.124 4.536 4.660 0.000 0.000 0.294 10 W C 2.219 178.759 176.519 0.036 0.000 1.212 10 W CA -0.140 57.240 57.345 0.059 0.000 1.271 10 W CB -0.168 29.376 29.460 0.139 0.000 1.126 10 W HN 0.213 nan 8.180 nan 0.000 0.535 11 V N 1.009 121.074 119.914 0.252 0.000 2.295 11 V HA -0.319 3.801 4.120 0.000 0.000 0.246 11 V C 2.403 178.604 176.094 0.178 0.000 1.049 11 V CA 2.159 64.599 62.300 0.234 0.000 1.024 11 V CB -1.368 30.608 31.823 0.254 0.000 0.648 11 V HN 0.248 nan 8.190 nan 0.000 0.447 12 A N -0.414 122.475 122.820 0.115 0.000 1.898 12 A HA -0.134 4.186 4.320 0.000 0.000 0.216 12 A C 2.185 179.836 177.584 0.111 0.000 1.181 12 A CA 1.658 53.748 52.037 0.088 0.000 0.620 12 A CB -0.520 18.503 19.000 0.038 0.000 0.819 12 A HN 0.505 nan 8.150 nan 0.000 0.442 13 L N -1.172 120.129 121.223 0.131 0.000 2.042 13 L HA -0.227 4.113 4.340 0.000 0.000 0.210 13 L C 2.778 179.765 176.870 0.196 0.000 1.076 13 L CA 1.143 56.092 54.840 0.181 0.000 0.749 13 L CB -0.523 41.691 42.059 0.258 0.000 0.893 13 L HN 0.301 nan 8.230 nan 0.000 0.432 14 M N -0.266 119.431 119.600 0.161 0.000 2.149 14 M HA -0.154 4.326 4.480 0.000 0.000 0.261 14 M C 2.397 178.763 176.300 0.110 0.000 1.064 14 M CA 1.698 57.053 55.300 0.092 0.000 1.102 14 M CB -0.982 31.541 32.600 -0.127 0.000 1.369 14 M HN 0.271 nan 8.290 nan 0.000 0.408 15 R N -0.517 120.061 120.500 0.130 0.000 2.119 15 R HA 0.107 4.447 4.340 0.000 0.000 0.222 15 R C 2.116 178.488 176.300 0.120 0.000 1.088 15 R CA 1.309 57.471 56.100 0.104 0.000 0.984 15 R CB -1.074 29.281 30.300 0.092 0.000 0.884 15 R HN 0.353 nan 8.270 nan 0.000 0.447 16 A N 2.278 125.195 122.820 0.163 0.000 1.873 16 A HA -0.067 4.253 4.320 0.000 0.000 0.215 16 A C 2.320 180.019 177.584 0.191 0.000 1.186 16 A CA 0.880 53.051 52.037 0.225 0.000 0.616 16 A CB -0.473 18.635 19.000 0.181 0.000 0.823 16 A HN 0.120 nan 8.150 nan 0.000 0.442 17 I N -0.881 119.788 120.570 0.166 0.000 2.087 17 I HA -0.350 3.820 4.170 0.000 0.000 0.240 17 I C 2.822 178.861 176.117 -0.130 0.000 1.054 17 I CA 2.188 63.528 61.300 0.067 0.000 1.311 17 I CB -0.456 37.647 38.000 0.172 0.000 1.024 17 I HN 0.418 nan 8.210 nan 0.000 0.402 18 R N 0.768 121.227 120.500 -0.069 0.000 2.070 18 R HA -0.201 4.139 4.340 0.000 0.000 0.233 18 R C 1.846 178.068 176.300 -0.130 0.000 1.137 18 R CA 2.307 58.344 56.100 -0.105 0.000 0.945 18 R CB -0.173 30.106 30.300 -0.034 0.000 0.845 18 R HN 0.344 nan 8.270 nan 0.000 0.430 19 D N -1.067 119.258 120.400 -0.125 0.000 2.234 19 D HA -0.060 4.580 4.640 0.000 0.000 0.205 19 D C 0.742 176.750 176.300 -0.487 0.000 0.962 19 D CA 1.114 54.920 54.000 -0.323 0.000 0.855 19 D CB 0.117 40.660 40.800 -0.428 0.000 0.951 19 D HN 0.477 nan 8.370 nan 0.000 0.500 20 H N -0.445 118.615 119.070 -0.018 0.000 2.885 20 H HA 0.226 4.782 4.556 -0.000 0.000 0.254 20 H C 0.018 175.363 175.328 0.028 0.000 1.185 20 H CA -0.357 55.698 56.048 0.011 0.000 1.029 20 H CB 0.870 30.655 29.762 0.038 0.000 1.743 20 H HN -0.148 nan 8.280 nan 0.000 0.632 21 R N 2.145 122.664 120.500 0.031 0.000 3.118 21 R HA -0.168 4.172 4.340 0.000 0.000 0.238 21 R C -0.432 176.084 176.300 0.359 0.000 0.884 21 R CA 0.325 56.436 56.100 0.018 0.000 0.601 21 R CB -1.895 28.448 30.300 0.071 0.000 1.009 21 R HN 0.456 nan 8.270 nan 0.000 0.478 22 D N 1.036 121.625 120.400 0.315 0.000 2.346 22 D HA 0.026 4.666 4.640 0.000 0.000 0.260 22 D C 0.981 177.569 176.300 0.480 0.000 1.252 22 D CA 0.178 54.378 54.000 0.334 0.000 0.895 22 D CB 0.497 41.445 40.800 0.247 0.000 1.097 22 D HN 0.333 nan 8.370 nan 0.000 0.489 23 E N 2.245 122.666 120.200 0.368 0.000 2.140 23 E HA -0.048 4.302 4.350 0.000 0.000 0.191 23 E C 1.845 178.601 176.600 0.260 0.000 0.973 23 E CA 0.415 56.986 56.400 0.285 0.000 0.829 23 E CB 0.145 29.898 29.700 0.087 0.000 0.781 23 E HN 0.557 nan 8.360 nan 0.000 0.466 24 A N 1.786 124.719 122.820 0.187 0.000 1.940 24 A HA -0.180 4.140 4.320 0.000 0.000 0.219 24 A C 2.391 180.088 177.584 0.188 0.000 1.176 24 A CA 1.748 53.876 52.037 0.150 0.000 0.631 24 A CB -0.614 18.448 19.000 0.102 0.000 0.814 24 A HN 0.285 nan 8.150 nan 0.000 0.446 25 A N -1.140 121.822 122.820 0.238 0.000 1.883 25 A HA -0.087 4.233 4.320 0.000 0.000 0.217 25 A C 2.050 179.837 177.584 0.338 0.000 1.186 25 A CA 1.673 53.870 52.037 0.268 0.000 0.624 25 A CB -0.742 18.422 19.000 0.275 0.000 0.822 25 A HN 0.719 nan 8.150 nan 0.000 0.444 26 F N 1.019 121.142 119.950 0.288 0.000 2.171 26 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 26 F C 2.482 178.424 175.800 0.236 0.000 1.090 26 F CA 0.973 59.155 58.000 0.303 0.000 1.293 26 F CB -0.424 38.758 39.000 0.302 0.000 1.013 26 F HN 0.253 nan 8.300 nan 0.000 0.486 27 A N 0.367 123.256 122.820 0.114 0.000 1.908 27 A HA -0.207 4.113 4.320 0.000 0.000 0.218 27 A C 2.179 179.802 177.584 0.066 0.000 1.181 27 A CA 1.912 53.959 52.037 0.017 0.000 0.627 27 A CB -0.774 18.261 19.000 0.059 0.000 0.818 27 A HN 0.484 nan 8.150 nan 0.000 0.445 28 E N -0.033 120.251 120.200 0.140 0.000 2.077 28 E HA -0.174 4.176 4.350 0.000 0.000 0.193 28 E C 2.062 178.837 176.600 0.291 0.000 0.989 28 E CA 1.290 57.831 56.400 0.235 0.000 0.800 28 E CB -0.460 29.402 29.700 0.271 0.000 0.746 28 E HN 0.679 nan 8.360 nan 0.000 0.452 29 L N -0.129 121.224 121.223 0.217 0.000 2.056 29 L HA -0.118 4.222 4.340 0.000 0.000 0.207 29 L C 2.475 179.347 176.870 0.003 0.000 1.078 29 L CA 1.003 55.917 54.840 0.123 0.000 0.749 29 L CB -0.510 41.654 42.059 0.175 0.000 0.901 29 L HN 0.013 nan 8.230 nan 0.000 0.433 30 F N 0.718 120.474 119.950 -0.323 0.000 2.046 30 F HA -0.333 4.194 4.527 -0.000 0.000 0.297 30 F C 2.859 178.566 175.800 -0.156 0.000 1.123 30 F CA 2.105 59.904 58.000 -0.335 0.000 1.199 30 F CB -0.194 38.467 39.000 -0.565 0.000 0.972 30 F HN 0.059 nan 8.300 nan 0.000 0.474 31 Q N -1.157 118.783 119.800 0.232 0.000 2.181 31 Q HA -0.328 4.012 4.340 0.000 0.000 0.205 31 Q C 2.057 178.066 176.000 0.014 0.000 0.980 31 Q CA 2.127 58.024 55.803 0.156 0.000 0.862 31 Q CB -0.352 28.477 28.738 0.152 0.000 0.905 31 Q HN 0.719 nan 8.270 nan 0.000 0.429 32 H N -1.333 117.638 119.070 -0.164 0.000 2.329 32 H HA -0.006 4.550 4.556 0.000 0.000 0.306 32 H C 1.077 176.101 175.328 -0.505 0.000 1.062 32 H CA 1.881 57.698 56.048 -0.385 0.000 1.364 32 H CB -0.104 29.253 29.762 -0.675 0.000 1.409 32 H HN 0.283 nan 8.280 nan 0.000 0.519 33 F N -0.316 119.415 119.950 -0.366 0.000 2.619 33 F HA 0.245 4.772 4.527 -0.000 0.000 0.293 33 F C 2.544 178.092 175.800 -0.419 0.000 1.119 33 F CA 0.382 58.128 58.000 -0.424 0.000 1.445 33 F CB 0.019 38.807 39.000 -0.355 0.000 1.119 33 F HN 0.316 nan 8.300 nan 0.000 0.573 34 A N 1.103 123.694 122.820 -0.381 0.000 1.877 34 A HA -0.120 4.200 4.320 0.000 0.000 0.216 34 A C -0.416 176.986 177.584 -0.302 0.000 1.186 34 A CA 1.561 53.280 52.037 -0.530 0.000 0.620 34 A CB -1.897 16.384 19.000 -1.198 0.000 0.822 34 A HN 0.182 nan 8.150 nan 0.000 0.443 35 P HA -0.061 nan 4.420 nan 0.000 0.223 35 P C 1.081 178.306 177.300 -0.125 0.000 1.151 35 P CA 1.141 64.148 63.100 -0.155 0.000 0.787 35 P CB 0.028 31.645 31.700 -0.139 0.000 0.788 36 K N -0.668 119.637 120.400 -0.158 0.000 2.098 36 K HA 0.002 4.322 4.320 0.000 0.000 0.203 36 K C 1.894 178.505 176.600 0.018 0.000 1.051 36 K CA 0.931 57.167 56.287 -0.085 0.000 0.957 36 K CB -0.623 31.776 32.500 -0.168 0.000 0.738 36 K HN -0.016 nan 8.250 nan 0.000 0.447 37 V N 2.127 122.021 119.914 -0.033 0.000 2.261 37 V HA -0.282 3.838 4.120 0.000 0.000 0.246 37 V C 2.370 178.490 176.094 0.044 0.000 1.047 37 V CA 1.790 64.080 62.300 -0.016 0.000 1.015 37 V CB -0.497 31.265 31.823 -0.101 0.000 0.642 37 V HN 0.312 nan 8.190 nan 0.000 0.446 38 K N 0.597 120.984 120.400 -0.021 0.000 2.015 38 K HA -0.225 4.095 4.320 0.000 0.000 0.216 38 K C 2.187 178.799 176.600 0.020 0.000 1.052 38 K CA 2.153 58.435 56.287 -0.009 0.000 0.937 38 K CB -0.871 31.603 32.500 -0.043 0.000 0.719 38 K HN 0.480 nan 8.250 nan 0.000 0.446 39 G N 0.053 108.864 108.800 0.017 0.000 2.442 39 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 39 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 39 G C 1.371 176.286 174.900 0.024 0.000 1.141 39 G CA 0.795 45.897 45.100 0.003 0.000 0.763 39 G HN 0.397 nan 8.290 nan 0.000 0.554 40 F N 0.996 120.929 119.950 -0.029 0.000 2.075 40 F HA 0.022 4.549 4.527 -0.000 0.000 0.297 40 F C 2.541 178.354 175.800 0.021 0.000 1.113 40 F CA 1.263 59.290 58.000 0.044 0.000 1.218 40 F CB -0.091 38.996 39.000 0.145 0.000 0.984 40 F HN 0.023 nan 8.300 nan 0.000 0.472 41 L N -0.498 120.893 121.223 0.280 0.000 2.131 41 L HA -0.256 4.084 4.340 0.000 0.000 0.210 41 L C 2.411 179.279 176.870 -0.003 0.000 1.092 41 L CA 1.146 56.080 54.840 0.157 0.000 0.759 41 L CB -0.624 41.510 42.059 0.125 0.000 0.903 41 L HN 0.280 nan 8.230 nan 0.000 0.435 42 M N -0.480 119.087 119.600 -0.055 0.000 2.132 42 M HA -0.199 4.281 4.480 0.000 0.000 0.263 42 M C 2.215 178.375 176.300 -0.233 0.000 1.065 42 M CA 1.734 56.966 55.300 -0.113 0.000 1.122 42 M CB -0.305 32.238 32.600 -0.094 0.000 1.365 42 M HN 0.061 nan 8.290 nan 0.000 0.411 43 K N -0.155 119.987 120.400 -0.430 0.000 2.209 43 K HA -0.055 4.265 4.320 0.000 0.000 0.204 43 K C 1.789 177.970 176.600 -0.699 0.000 1.048 43 K CA 1.117 56.921 56.287 -0.804 0.000 0.940 43 K CB -0.092 31.452 32.500 -1.594 0.000 0.729 43 K HN 0.147 nan 8.250 nan 0.000 0.451 44 S N -0.628 114.854 115.700 -0.363 0.000 2.603 44 S HA 0.028 4.498 4.470 0.000 0.000 0.229 44 S C 1.145 175.741 174.600 -0.005 0.000 0.972 44 S CA 0.831 59.026 58.200 -0.009 0.000 0.935 44 S CB 0.329 63.620 63.200 0.152 0.000 0.769 44 S HN 0.635 nan 8.310 nan 0.000 0.536 45 G N 0.666 109.427 108.800 -0.066 0.000 2.184 45 G HA2 -0.197 3.763 3.960 0.000 0.000 0.206 45 G HA3 -0.197 3.763 3.960 0.000 0.000 0.206 45 G C 0.114 174.999 174.900 -0.025 0.000 0.995 45 G CA -0.057 45.021 45.100 -0.036 0.000 0.651 45 G HN 0.451 nan 8.290 nan 0.000 0.511 46 S N 0.042 115.728 115.700 -0.023 0.000 2.580 46 S HA 0.565 5.035 4.470 0.000 0.000 0.274 46 S C 0.763 175.349 174.600 -0.024 0.000 1.329 46 S CA -0.258 57.935 58.200 -0.012 0.000 1.036 46 S CB 2.063 65.265 63.200 0.004 0.000 0.919 46 S HN 0.725 nan 8.310 nan 0.000 0.515 47 V N 2.851 122.756 119.914 -0.016 0.000 2.732 47 V HA 0.265 4.385 4.120 0.000 0.000 0.297 47 V C 1.525 177.610 176.094 -0.015 0.000 1.060 47 V CA -0.155 62.134 62.300 -0.018 0.000 1.038 47 V CB 0.621 32.437 31.823 -0.013 0.000 1.003 47 V HN 1.089 nan 8.190 nan 0.000 0.481 48 A N 3.548 126.357 122.820 -0.018 0.000 1.940 48 A HA -0.233 4.087 4.320 0.000 0.000 0.221 48 A C 2.376 179.955 177.584 -0.007 0.000 1.190 48 A CA 2.760 54.788 52.037 -0.015 0.000 0.647 48 A CB -0.891 18.099 19.000 -0.016 0.000 0.821 48 A HN 1.162 nan 8.150 nan 0.000 0.457 49 S N -1.403 114.294 115.700 -0.004 0.000 2.368 49 S HA -0.209 4.261 4.470 0.000 0.000 0.224 49 S C 1.961 176.564 174.600 0.004 0.000 1.029 49 S CA 1.551 59.752 58.200 0.001 0.000 0.988 49 S CB -0.399 62.801 63.200 0.001 0.000 0.838 49 S HN 0.491 nan 8.310 nan 0.000 0.462 50 Q N 1.460 121.261 119.800 0.002 0.000 2.137 50 Q HA 0.383 4.723 4.340 0.000 0.000 0.198 50 Q C 2.393 178.396 176.000 0.005 0.000 0.960 50 Q CA 1.415 57.220 55.803 0.004 0.000 0.847 50 Q CB -0.954 27.786 28.738 0.003 0.000 0.915 50 Q HN 0.691 nan 8.270 nan 0.000 0.448 51 A N 0.446 123.268 122.820 0.002 0.000 1.933 51 A HA -0.250 4.070 4.320 0.000 0.000 0.218 51 A C 2.009 179.591 177.584 -0.004 0.000 1.175 51 A CA 1.785 53.825 52.037 0.004 0.000 0.628 51 A CB -0.586 18.415 19.000 0.002 0.000 0.814 51 A HN 0.502 nan 8.150 nan 0.000 0.444 52 E N -0.372 119.826 120.200 -0.004 0.000 2.051 52 E HA -0.267 4.083 4.350 0.000 0.000 0.192 52 E C 1.927 178.534 176.600 0.011 0.000 0.991 52 E CA 1.547 57.947 56.400 -0.001 0.000 0.799 52 E CB -0.189 29.517 29.700 0.010 0.000 0.748 52 E HN 0.473 nan 8.360 nan 0.000 0.449 53 E N 0.274 120.484 120.200 0.016 0.000 2.085 53 E HA -0.184 4.166 4.350 0.000 0.000 0.194 53 E C 1.929 178.540 176.600 0.018 0.000 0.994 53 E CA 1.297 57.711 56.400 0.023 0.000 0.801 53 E CB -0.765 28.946 29.700 0.018 0.000 0.743 53 E HN 0.385 nan 8.360 nan 0.000 0.453 54 C N -0.572 118.730 119.300 0.004 0.000 2.489 54 C HA 0.129 4.589 4.460 0.000 0.000 0.279 54 C C 2.742 177.717 174.990 -0.025 0.000 1.266 54 C CA 1.048 60.061 59.018 -0.007 0.000 1.707 54 C CB -1.299 26.438 27.740 -0.005 0.000 2.059 54 C HN 0.581 nan 8.230 nan 0.000 0.481 55 A N -0.273 122.522 122.820 -0.041 0.000 1.927 55 A HA -0.334 3.986 4.320 0.000 0.000 0.220 55 A C 2.024 179.552 177.584 -0.093 0.000 1.185 55 A CA 2.304 54.284 52.037 -0.096 0.000 0.639 55 A CB -0.832 18.091 19.000 -0.128 0.000 0.820 55 A HN 0.829 nan 8.150 nan 0.000 0.451 56 Q N -0.991 118.807 119.800 -0.005 0.000 2.079 56 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 56 Q C 1.581 177.663 176.000 0.137 0.000 0.974 56 Q CA 1.396 57.279 55.803 0.133 0.000 0.840 56 Q CB -0.195 28.644 28.738 0.168 0.000 0.898 56 Q HN 0.629 nan 8.270 nan 0.000 0.430 57 D N -0.087 120.353 120.400 0.066 0.000 2.144 57 D HA -0.111 4.529 4.640 0.000 0.000 0.200 57 D C 2.006 178.323 176.300 0.029 0.000 0.978 57 D CA 0.788 54.818 54.000 0.049 0.000 0.833 57 D CB -0.082 40.729 40.800 0.019 0.000 0.961 57 D HN 0.039 nan 8.370 nan 0.000 0.470 58 V N 1.258 121.160 119.914 -0.019 0.000 2.287 58 V HA -0.259 3.861 4.120 0.000 0.000 0.248 58 V C 2.440 178.522 176.094 -0.020 0.000 1.053 58 V CA 1.305 63.556 62.300 -0.081 0.000 1.027 58 V CB -0.341 31.394 31.823 -0.146 0.000 0.646 58 V HN 0.209 nan 8.190 nan 0.000 0.447 59 M N -0.385 119.257 119.600 0.070 0.000 2.296 59 M HA -0.026 4.454 4.480 0.000 0.000 0.265 59 M C 2.274 178.873 176.300 0.499 0.000 1.064 59 M CA 1.789 57.253 55.300 0.273 0.000 1.109 59 M CB -1.487 31.288 32.600 0.293 0.000 1.396 59 M HN 0.422 nan 8.290 nan 0.000 0.430 60 A N -0.519 122.490 122.820 0.316 0.000 1.929 60 A HA -0.087 4.233 4.320 0.000 0.000 0.216 60 A C 2.277 179.980 177.584 0.199 0.000 1.176 60 A CA 1.867 54.032 52.037 0.213 0.000 0.628 60 A CB -0.914 18.161 19.000 0.125 0.000 0.816 60 A HN 0.440 nan 8.150 nan 0.000 0.444 61 T N -0.358 114.274 114.554 0.130 0.000 2.867 61 T HA -0.076 4.274 4.350 0.000 0.000 0.268 61 T C 1.816 176.599 174.700 0.138 0.000 1.057 61 T CA 1.386 63.536 62.100 0.084 0.000 1.136 61 T CB -0.254 68.593 68.868 -0.034 0.000 0.874 61 T HN 0.152 nan 8.240 nan 0.000 0.466 62 V N 0.738 120.757 119.914 0.176 0.000 2.427 62 V HA -0.120 4.000 4.120 0.000 0.000 0.248 62 V C 2.046 178.437 176.094 0.496 0.000 1.051 62 V CA 1.241 63.728 62.300 0.313 0.000 1.048 62 V CB -0.518 31.478 31.823 0.289 0.000 0.666 62 V HN 0.694 nan 8.190 nan 0.000 0.456 63 W N 0.487 121.926 121.300 0.232 0.000 2.409 63 W HA -0.122 4.538 4.660 0.000 0.000 0.299 63 W C 2.238 178.815 176.519 0.098 0.000 1.203 63 W CA 1.563 58.967 57.345 0.098 0.000 1.298 63 W CB -0.211 29.104 29.460 -0.241 0.000 1.127 63 W HN 0.283 nan 8.180 nan 0.000 0.528 64 Q N 0.367 120.331 119.800 0.273 0.000 2.050 64 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 64 Q C 1.736 177.842 176.000 0.177 0.000 0.980 64 Q CA 1.507 57.416 55.803 0.178 0.000 0.840 64 Q CB -0.191 28.662 28.738 0.192 0.000 0.898 64 Q HN 0.233 nan 8.270 nan 0.000 0.424 65 K N -0.309 120.205 120.400 0.190 0.000 2.446 65 K HA 0.227 4.547 4.320 0.000 0.000 0.203 65 K C 1.396 178.011 176.600 0.025 0.000 1.027 65 K CA 0.164 56.484 56.287 0.054 0.000 1.166 65 K CB 0.543 33.105 32.500 0.103 0.000 0.869 65 K HN 0.087 nan 8.250 nan 0.000 0.504 66 A N 2.186 125.096 122.820 0.149 0.000 2.093 66 A HA -0.241 4.079 4.320 0.000 0.000 0.222 66 A C 1.984 179.512 177.584 -0.094 0.000 1.162 66 A CA 1.674 53.740 52.037 0.049 0.000 0.655 66 A CB -0.803 18.199 19.000 0.003 0.000 0.805 66 A HN 0.523 nan 8.150 nan 0.000 0.461 67 H N -0.589 118.427 119.070 -0.090 0.000 2.357 67 H HA -0.020 4.536 4.556 -0.000 0.000 0.301 67 H C 1.774 177.033 175.328 -0.114 0.000 1.082 67 H CA 1.394 57.359 56.048 -0.138 0.000 1.342 67 H CB -1.004 28.611 29.762 -0.246 0.000 1.389 67 H HN 0.466 nan 8.280 nan 0.000 0.511 68 L N 0.145 121.014 121.223 -0.591 0.000 2.349 68 L HA -0.083 4.257 4.340 0.000 0.000 0.220 68 L C 0.866 177.610 176.870 -0.209 0.000 1.130 68 L CA 0.287 54.992 54.840 -0.225 0.000 0.791 68 L CB -0.570 41.454 42.059 -0.059 0.000 0.918 68 L HN 0.067 nan 8.230 nan 0.000 0.444 69 F N 1.800 121.332 119.950 -0.696 0.000 2.472 69 F HA 0.179 4.706 4.527 0.000 0.000 0.364 69 F C 0.128 175.683 175.800 -0.407 0.000 1.090 69 F CA -0.799 56.580 58.000 -1.035 0.000 1.188 69 F CB 0.286 38.359 39.000 -1.546 0.000 1.105 69 F HN -0.164 nan 8.300 nan 0.000 0.536 70 D N 8.940 128.666 120.400 -1.123 0.000 2.454 70 D HA 0.306 4.946 4.640 0.000 0.000 0.247 70 D C -2.161 173.573 176.300 -0.944 0.000 1.129 70 D CA -2.362 51.202 54.000 -0.726 0.000 0.877 70 D CB 1.836 42.555 40.800 -0.135 0.000 1.082 70 D HN 0.281 nan 8.370 nan 0.000 0.537 71 P HA -0.022 nan 4.420 nan 0.000 0.245 71 P C 0.761 177.947 177.300 -0.191 0.000 1.212 71 P CA 0.276 63.079 63.100 -0.495 0.000 0.774 71 P CB 0.075 31.654 31.700 -0.202 0.000 0.999 72 S N -1.165 114.433 115.700 -0.169 0.000 2.593 72 S HA 0.157 4.627 4.470 0.000 0.000 0.217 72 S C 1.697 176.290 174.600 -0.011 0.000 0.966 72 S CA -0.096 58.071 58.200 -0.055 0.000 0.914 72 S CB -0.349 62.844 63.200 -0.012 0.000 0.776 72 S HN 0.135 nan 8.310 nan 0.000 0.523 73 R N 0.045 120.523 120.500 -0.036 0.000 2.513 73 R HA 0.557 4.897 4.340 0.000 0.000 0.245 73 R C 0.127 176.453 176.300 0.042 0.000 0.908 73 R CA 0.611 56.718 56.100 0.012 0.000 1.023 73 R CB 1.146 31.460 30.300 0.024 0.000 1.338 73 R HN 0.395 nan 8.270 nan 0.000 0.575 74 A N 0.784 123.626 122.820 0.037 0.000 2.606 74 A HA 0.525 4.845 4.320 0.000 0.000 0.293 74 A C -0.516 177.221 177.584 0.255 0.000 1.082 74 A CA -0.660 51.477 52.037 0.166 0.000 0.685 74 A CB 1.402 20.570 19.000 0.280 0.000 1.284 74 A HN 0.111 nan 8.150 nan 0.000 0.408 75 S N -0.096 115.766 115.700 0.270 0.000 2.645 75 S HA 0.449 4.919 4.470 0.000 0.000 0.266 75 S C 1.109 175.930 174.600 0.367 0.000 1.258 75 S CA 0.080 58.465 58.200 0.309 0.000 0.990 75 S CB 0.831 64.155 63.200 0.207 0.000 0.967 75 S HN 1.119 nan 8.310 nan 0.000 0.556 76 V N 1.734 121.771 119.914 0.204 0.000 2.261 76 V HA -0.164 3.956 4.120 0.000 0.000 0.246 76 V C 3.075 179.046 176.094 -0.205 0.000 1.047 76 V CA 2.369 64.601 62.300 -0.113 0.000 1.015 76 V CB -1.907 29.826 31.823 -0.149 0.000 0.642 76 V HN 1.043 nan 8.190 nan 0.000 0.446 77 A N -0.155 122.529 122.820 -0.227 0.000 1.915 77 A HA -0.352 3.968 4.320 0.000 0.000 0.220 77 A C 2.375 179.890 177.584 -0.115 0.000 1.198 77 A CA 3.070 54.943 52.037 -0.274 0.000 0.647 77 A CB -1.278 17.788 19.000 0.110 0.000 0.825 77 A HN 0.537 nan 8.150 nan 0.000 0.456 78 T N -2.231 112.351 114.554 0.048 0.000 2.708 78 T HA -0.179 4.171 4.350 0.000 0.000 0.266 78 T C 1.456 176.301 174.700 0.241 0.000 1.037 78 T CA 1.546 63.736 62.100 0.150 0.000 1.146 78 T CB -0.316 68.661 68.868 0.181 0.000 0.865 78 T HN 0.759 nan 8.240 nan 0.000 0.435 79 W N 1.663 122.995 121.300 0.053 0.000 2.379 79 W HA 0.026 4.686 4.660 0.000 0.000 0.307 79 W C 1.780 178.257 176.519 -0.070 0.000 1.200 79 W CA 0.523 57.905 57.345 0.060 0.000 1.297 79 W CB -0.624 28.956 29.460 0.199 0.000 1.140 79 W HN 0.159 nan 8.180 nan 0.000 0.507 80 I N 0.094 120.515 120.570 -0.248 0.000 2.118 80 I HA -0.353 3.817 4.170 0.000 0.000 0.241 80 I C 2.499 178.377 176.117 -0.399 0.000 1.070 80 I CA 1.960 62.954 61.300 -0.509 0.000 1.327 80 I CB -1.106 36.516 38.000 -0.631 0.000 1.034 80 I HN 0.044 nan 8.210 nan 0.000 0.405 81 F N 1.810 121.511 119.950 -0.414 0.000 2.032 81 F HA -0.398 4.129 4.527 0.000 0.000 0.297 81 F C 2.601 178.246 175.800 -0.258 0.000 1.125 81 F CA 2.608 60.380 58.000 -0.378 0.000 1.202 81 F CB -1.153 37.632 39.000 -0.359 0.000 0.958 81 F HN -0.013 nan 8.300 nan 0.000 0.491 82 T N 1.725 116.015 114.554 -0.441 0.000 2.602 82 T HA -0.337 4.013 4.350 0.000 0.000 0.264 82 T C 1.955 176.389 174.700 -0.443 0.000 1.085 82 T CA 2.993 64.842 62.100 -0.418 0.000 1.164 82 T CB -0.760 68.039 68.868 -0.114 0.000 0.860 82 T HN 0.420 nan 8.240 nan 0.000 0.442 83 I N 0.970 121.251 120.570 -0.483 0.000 2.208 83 I HA -0.223 3.947 4.170 0.000 0.000 0.245 83 I C 2.842 178.758 176.117 -0.336 0.000 1.097 83 I CA 1.370 62.416 61.300 -0.424 0.000 1.363 83 I CB -0.531 37.139 38.000 -0.551 0.000 1.051 83 I HN 0.240 nan 8.210 nan 0.000 0.413 84 A N 1.797 124.395 122.820 -0.370 0.000 1.877 84 A HA -0.228 4.092 4.320 0.000 0.000 0.216 84 A C 2.319 179.757 177.584 -0.242 0.000 1.186 84 A CA 2.093 53.969 52.037 -0.268 0.000 0.620 84 A CB -0.608 18.244 19.000 -0.247 0.000 0.822 84 A HN 0.529 nan 8.150 nan 0.000 0.443 85 R N -0.326 119.917 120.500 -0.427 0.000 2.189 85 R HA 0.044 4.384 4.340 0.000 0.000 0.218 85 R C 0.904 177.092 176.300 -0.186 0.000 1.074 85 R CA 1.653 57.564 56.100 -0.315 0.000 0.991 85 R CB -0.561 29.394 30.300 -0.575 0.000 0.883 85 R HN 0.343 nan 8.270 nan 0.000 0.457 86 N N 1.378 119.957 118.700 -0.201 0.000 2.398 86 N HA -0.014 4.726 4.740 0.000 0.000 0.188 86 N C -0.231 175.225 175.510 -0.090 0.000 1.122 86 N CA 0.140 53.114 53.050 -0.127 0.000 0.866 86 N CB 0.012 38.421 38.487 -0.130 0.000 0.970 86 N HN 0.451 nan 8.380 nan 0.000 0.462 87 R N 0.641 121.087 120.500 -0.090 0.000 2.861 87 R HA 0.070 4.410 4.340 0.000 0.000 0.268 87 R C 0.277 176.557 176.300 -0.033 0.000 1.027 87 R CA -0.292 55.775 56.100 -0.056 0.000 1.163 87 R CB 0.701 30.974 30.300 -0.045 0.000 1.060 87 R HN -0.064 nan 8.270 nan 0.000 0.483 88 R N 1.890 122.377 120.500 -0.021 0.000 2.370 88 R HA 0.121 4.461 4.340 0.000 0.000 0.309 88 R C -0.538 175.760 176.300 -0.004 0.000 1.059 88 R CA -0.087 56.006 56.100 -0.011 0.000 0.981 88 R CB 0.242 30.538 30.300 -0.007 0.000 0.972 88 R HN 0.574 nan 8.270 nan 0.000 0.437 89 I N 5.335 125.904 120.570 -0.001 0.000 2.307 89 I HA 0.038 4.208 4.170 0.000 0.000 0.289 89 I C 0.451 176.570 176.117 0.004 0.000 1.021 89 I CA -0.553 60.751 61.300 0.006 0.000 1.224 89 I CB 1.639 39.646 38.000 0.013 0.000 1.376 89 I HN 0.653 nan 8.210 nan 0.000 0.470 90 D N 4.683 125.085 120.400 0.004 0.000 2.133 90 D HA -0.159 4.481 4.640 0.000 0.000 0.195 90 D C 2.149 178.450 176.300 0.002 0.000 0.997 90 D CA 1.565 55.567 54.000 0.002 0.000 0.840 90 D CB -0.003 40.798 40.800 0.003 0.000 0.947 90 D HN 0.742 nan 8.370 nan 0.000 0.452 91 G N -0.470 108.332 108.800 0.003 0.000 2.598 91 G HA2 -0.071 3.889 3.960 0.000 0.000 0.215 91 G HA3 -0.071 3.889 3.960 0.000 0.000 0.215 91 G C 1.437 176.339 174.900 0.002 0.000 1.131 91 G CA 0.145 45.247 45.100 0.003 0.000 0.785 91 G HN 0.261 nan 8.290 nan 0.000 0.539 92 L N -0.940 120.284 121.223 0.002 0.000 2.515 92 L HA 0.367 4.707 4.340 0.000 0.000 0.223 92 L C 1.173 178.043 176.870 -0.001 0.000 1.079 92 L CA 0.056 54.897 54.840 0.001 0.000 0.857 92 L CB 0.220 42.280 42.059 0.002 0.000 1.050 92 L HN 0.247 nan 8.230 nan 0.000 0.476 93 R N -0.711 119.789 120.500 -0.001 0.000 2.709 93 R HA 0.213 4.553 4.340 0.000 0.000 0.270 93 R C -0.424 175.875 176.300 -0.001 0.000 1.038 93 R CA -0.762 55.337 56.100 -0.002 0.000 0.872 93 R CB 0.916 31.213 30.300 -0.004 0.000 1.259 93 R HN -0.147 nan 8.270 nan 0.000 0.473 94 K N -0.062 120.337 120.400 -0.001 0.000 2.400 94 K HA 0.121 4.441 4.320 0.000 0.000 0.194 94 K C -0.224 176.376 176.600 -0.001 0.000 1.033 94 K CA 0.717 57.004 56.287 -0.000 0.000 1.021 94 K CB 0.288 32.788 32.500 0.001 0.000 0.808 94 K HN 0.535 nan 8.250 nan 0.000 0.505 95 D N 0.062 120.460 120.400 -0.002 0.000 3.309 95 D HA 0.232 4.872 4.640 0.000 0.000 0.335 95 D C -1.001 175.294 176.300 -0.008 0.000 1.393 95 D CA -0.786 53.212 54.000 -0.003 0.000 0.963 95 D CB 0.995 41.795 40.800 -0.001 0.000 1.431 95 D HN -0.040 nan 8.370 nan 0.000 0.583 96 R N 0.726 121.219 120.500 -0.011 0.000 2.734 96 R HA 0.089 4.429 4.340 0.000 0.000 0.266 96 R C 0.412 176.700 176.300 -0.019 0.000 1.044 96 R CA -0.012 56.076 56.100 -0.021 0.000 1.128 96 R CB 0.273 30.558 30.300 -0.024 0.000 1.010 96 R HN 0.335 nan 8.270 nan 0.000 0.461 97 Q N 3.030 122.814 119.800 -0.028 0.000 2.263 97 Q HA 0.035 4.375 4.340 0.000 0.000 0.289 97 Q C -2.046 173.945 176.000 -0.016 0.000 1.061 97 Q CA -1.393 54.396 55.803 -0.023 0.000 0.927 97 Q CB 0.524 29.242 28.738 -0.033 0.000 1.154 97 Q HN 0.213 nan 8.270 nan 0.000 0.378 98 P HA -0.143 nan 4.420 nan 0.000 0.256 98 P C -1.284 176.017 177.300 0.001 0.000 1.173 98 P CA 0.779 63.879 63.100 -0.001 0.000 0.768 98 P CB 0.127 31.828 31.700 0.001 0.000 0.758 99 E N 4.764 124.968 120.200 0.008 0.000 2.244 99 E HA 0.614 4.964 4.350 0.000 0.000 0.266 99 E C -2.206 174.409 176.600 0.025 0.000 0.914 99 E CA -2.297 54.112 56.400 0.016 0.000 0.794 99 E CB 0.528 30.238 29.700 0.017 0.000 1.210 99 E HN 0.240 nan 8.360 nan 0.000 0.414 100 P HA 0.032 nan 4.420 nan 0.000 0.273 100 P C -0.318 177.004 177.300 0.036 0.000 1.250 100 P CA -0.340 62.777 63.100 0.027 0.000 0.793 100 P CB 0.513 32.228 31.700 0.026 0.000 1.011 101 E N 0.290 120.504 120.200 0.024 0.000 2.696 101 E HA -0.098 4.252 4.350 0.000 0.000 0.270 101 E C -0.252 176.373 176.600 0.041 0.000 0.958 101 E CA 0.588 57.003 56.400 0.024 0.000 0.964 101 E CB 0.136 29.832 29.700 -0.007 0.000 0.948 101 E HN 0.289 nan 8.360 nan 0.000 0.472 102 D N 3.975 124.421 120.400 0.077 0.000 2.295 102 D HA 0.168 4.808 4.640 0.000 0.000 0.248 102 D C -0.436 175.867 176.300 0.005 0.000 1.154 102 D CA 0.010 54.096 54.000 0.143 0.000 0.857 102 D CB 0.620 41.614 40.800 0.323 0.000 1.117 102 D HN 0.275 nan 8.370 nan 0.000 0.468 103 L N 4.633 125.839 121.223 -0.029 0.000 2.277 103 L HA 0.396 4.736 4.340 0.000 0.000 0.284 103 L C -0.446 176.343 176.870 -0.135 0.000 1.028 103 L CA -0.888 53.823 54.840 -0.215 0.000 0.835 103 L CB -0.006 41.947 42.059 -0.175 0.000 1.215 103 L HN 0.230 nan 8.230 nan 0.000 0.425 104 F N -0.680 119.216 119.950 -0.089 0.000 2.593 104 F HA 0.639 5.166 4.527 0.000 0.000 0.320 104 F C -0.836 174.900 175.800 -0.106 0.000 1.060 104 F CA -1.691 56.279 58.000 -0.051 0.000 0.940 104 F CB 0.603 39.636 39.000 0.056 0.000 1.268 104 F HN 0.131 nan 8.300 nan 0.000 0.475 105 W N 1.960 123.383 121.300 0.204 0.000 2.253 105 W HA 0.540 5.200 4.660 -0.000 0.000 0.322 105 W C 0.906 177.613 176.519 0.314 0.000 1.342 105 W CA 0.233 57.662 57.345 0.139 0.000 1.218 105 W CB 0.642 30.092 29.460 -0.017 0.000 1.205 105 W HN 0.910 nan 8.180 nan 0.000 0.551 106 G N 3.849 112.936 108.800 0.478 0.000 2.661 106 G HA2 0.033 3.993 3.960 0.000 0.000 0.272 106 G HA3 0.033 3.993 3.960 0.000 0.000 0.272 106 G C -1.339 173.735 174.900 0.290 0.000 1.296 106 G CA -0.774 44.572 45.100 0.410 0.000 0.998 106 G HN 0.397 nan 8.290 nan 0.000 0.553 107 P HA -0.010 nan 4.420 nan 0.000 0.233 107 P C 0.168 177.516 177.300 0.080 0.000 1.167 107 P CA 1.139 64.294 63.100 0.092 0.000 0.770 107 P CB 0.111 31.837 31.700 0.043 0.000 0.837 108 D N -0.021 120.453 120.400 0.123 0.000 2.173 108 D HA -0.018 4.622 4.640 0.000 0.000 0.296 108 D C 0.311 176.674 176.300 0.105 0.000 1.140 108 D CA -0.330 53.736 54.000 0.109 0.000 0.952 108 D CB -1.324 39.563 40.800 0.146 0.000 1.021 108 D HN -0.220 nan 8.370 nan 0.000 0.344 109 S N -0.188 115.585 115.700 0.123 0.000 2.931 109 S HA -0.062 4.408 4.470 0.000 0.000 0.342 109 S C 0.116 174.620 174.600 -0.160 0.000 1.220 109 S CA 0.019 58.205 58.200 -0.024 0.000 1.045 109 S CB -0.506 62.636 63.200 -0.096 0.000 0.758 109 S HN 0.328 nan 8.310 nan 0.000 0.508 110 E N 5.408 125.416 120.200 -0.320 0.000 2.418 110 E HA 0.215 4.565 4.350 0.000 0.000 0.261 110 E C -1.956 173.951 176.600 -1.155 0.000 1.070 110 E CA -1.279 54.794 56.400 -0.544 0.000 0.931 110 E CB 0.422 29.919 29.700 -0.338 0.000 0.954 110 E HN 0.368 nan 8.360 nan 0.000 0.439 111 P HA -0.022 nan 4.420 nan 0.000 0.270 111 P C -0.651 176.260 177.300 -0.648 0.000 1.223 111 P CA -0.190 62.039 63.100 -1.452 0.000 0.785 111 P CB 0.439 31.585 31.700 -0.923 0.000 0.923 112 D N 0.963 121.124 120.400 -0.398 0.000 2.502 112 D HA 0.042 4.682 4.640 0.000 0.000 0.249 112 D C 1.747 177.955 176.300 -0.153 0.000 1.188 112 D CA 0.723 54.603 54.000 -0.200 0.000 0.890 112 D CB 0.447 41.192 40.800 -0.091 0.000 1.140 112 D HN 0.370 nan 8.370 nan 0.000 0.505 113 Q N 3.570 123.292 119.800 -0.131 0.000 2.248 113 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 113 Q C 2.149 178.145 176.000 -0.007 0.000 0.984 113 Q CA 2.179 57.934 55.803 -0.079 0.000 0.875 113 Q CB -0.701 27.994 28.738 -0.073 0.000 0.910 113 Q HN 0.708 nan 8.270 nan 0.000 0.433 114 A N 1.378 124.195 122.820 -0.005 0.000 1.898 114 A HA -0.166 4.154 4.320 0.000 0.000 0.216 114 A C 1.965 179.607 177.584 0.097 0.000 1.181 114 A CA 1.617 53.689 52.037 0.059 0.000 0.620 114 A CB -0.243 18.772 19.000 0.026 0.000 0.819 114 A HN 0.628 nan 8.150 nan 0.000 0.442 115 D N 0.076 120.495 120.400 0.032 0.000 2.084 115 D HA -0.118 4.522 4.640 0.000 0.000 0.194 115 D C 2.156 178.464 176.300 0.013 0.000 0.990 115 D CA 1.580 55.593 54.000 0.021 0.000 0.826 115 D CB -0.835 39.967 40.800 0.002 0.000 0.971 115 D HN 0.199 nan 8.370 nan 0.000 0.453 116 V N 0.996 120.902 119.914 -0.013 0.000 2.231 116 V HA -0.332 3.788 4.120 0.000 0.000 0.250 116 V C 2.335 178.455 176.094 0.045 0.000 1.058 116 V CA 2.048 64.341 62.300 -0.011 0.000 1.022 116 V CB -0.922 30.876 31.823 -0.041 0.000 0.640 116 V HN 0.197 nan 8.190 nan 0.000 0.445 117 Y N 1.179 121.463 120.300 -0.026 0.000 2.165 117 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 117 Y C 2.492 178.393 175.900 0.001 0.000 1.155 117 Y CA 2.324 60.418 58.100 -0.010 0.000 1.164 117 Y CB -0.282 38.168 38.460 -0.017 0.000 0.978 117 Y HN 0.357 nan 8.280 nan 0.000 0.513 118 E N -0.746 119.383 120.200 -0.117 0.000 2.208 118 E HA -0.177 4.173 4.350 0.000 0.000 0.193 118 E C 1.999 178.518 176.600 -0.134 0.000 0.988 118 E CA 1.070 57.364 56.400 -0.177 0.000 0.828 118 E CB -0.162 29.533 29.700 -0.009 0.000 0.763 118 E HN 0.489 nan 8.360 nan 0.000 0.478 119 M N 0.407 119.963 119.600 -0.074 0.000 2.200 119 M HA -0.128 4.352 4.480 0.000 0.000 0.265 119 M C 1.609 177.881 176.300 -0.047 0.000 1.066 119 M CA 1.545 56.821 55.300 -0.040 0.000 1.127 119 M CB 0.266 32.859 32.600 -0.011 0.000 1.379 119 M HN -0.111 nan 8.290 nan 0.000 0.420 120 Q N -0.277 119.477 119.800 -0.076 0.000 2.245 120 Q HA -0.052 4.288 4.340 0.000 0.000 0.201 120 Q C 2.013 177.952 176.000 -0.101 0.000 0.955 120 Q CA 0.890 56.667 55.803 -0.043 0.000 0.870 120 Q CB -0.363 28.374 28.738 -0.003 0.000 0.945 120 Q HN 0.556 nan 8.270 nan 0.000 0.461 121 Q N 0.847 120.511 119.800 -0.227 0.000 1.990 121 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 121 Q C 1.888 177.818 176.000 -0.116 0.000 0.980 121 Q CA 1.026 56.689 55.803 -0.234 0.000 0.832 121 Q CB -0.244 28.258 28.738 -0.394 0.000 0.897 121 Q HN 0.364 nan 8.270 nan 0.000 0.427 122 E N 0.759 120.901 120.200 -0.097 0.000 2.160 122 E HA -0.163 4.187 4.350 0.000 0.000 0.195 122 E C 1.736 178.322 176.600 -0.024 0.000 0.991 122 E CA 0.860 57.232 56.400 -0.047 0.000 0.810 122 E CB -0.299 29.381 29.700 -0.033 0.000 0.742 122 E HN 0.351 nan 8.360 nan 0.000 0.466 123 N N 0.438 119.127 118.700 -0.019 0.000 2.135 123 N HA -0.084 4.656 4.740 0.000 0.000 0.186 123 N C 1.696 177.214 175.510 0.013 0.000 1.027 123 N CA 1.460 54.515 53.050 0.008 0.000 0.849 123 N CB -0.075 38.432 38.487 0.033 0.000 1.002 123 N HN 0.125 nan 8.380 nan 0.000 0.425 124 A N 0.654 123.476 122.820 0.004 0.000 1.902 124 A HA -0.153 4.167 4.320 0.000 0.000 0.217 124 A C 2.154 179.740 177.584 0.003 0.000 1.181 124 A CA 1.279 53.322 52.037 0.011 0.000 0.623 124 A CB -0.640 18.359 19.000 -0.001 0.000 0.818 124 A HN 0.307 nan 8.150 nan 0.000 0.443 125 R N -0.967 119.527 120.500 -0.011 0.000 2.094 125 R HA -0.189 4.151 4.340 0.000 0.000 0.239 125 R C 2.114 178.413 176.300 -0.002 0.000 1.137 125 R CA 1.975 58.070 56.100 -0.009 0.000 0.943 125 R CB -0.438 29.852 30.300 -0.016 0.000 0.850 125 R HN 0.512 nan 8.270 nan 0.000 0.433 126 L N -0.124 121.098 121.223 -0.002 0.000 2.156 126 L HA 0.067 4.407 4.340 0.000 0.000 0.208 126 L C 2.054 178.922 176.870 -0.004 0.000 1.095 126 L CA 2.039 56.878 54.840 -0.002 0.000 0.770 126 L CB -0.567 41.490 42.059 -0.004 0.000 0.914 126 L HN 0.251 nan 8.230 nan 0.000 0.439 127 G N -0.781 108.021 108.800 0.003 0.000 2.418 127 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 127 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 127 G C 1.735 176.641 174.900 0.011 0.000 1.158 127 G CA 0.732 45.837 45.100 0.009 0.000 0.771 127 G HN 0.316 nan 8.290 nan 0.000 0.545 128 R N 0.457 120.963 120.500 0.011 0.000 2.096 128 R HA 0.083 4.423 4.340 0.000 0.000 0.235 128 R C 2.900 179.205 176.300 0.007 0.000 1.127 128 R CA 1.494 57.601 56.100 0.011 0.000 0.968 128 R CB -0.374 29.931 30.300 0.009 0.000 0.861 128 R HN 0.327 nan 8.270 nan 0.000 0.440 129 A N 0.640 123.462 122.820 0.004 0.000 1.855 129 A HA -0.110 4.210 4.320 0.000 0.000 0.215 129 A C 1.904 179.489 177.584 0.001 0.000 1.191 129 A CA 1.231 53.270 52.037 0.003 0.000 0.613 129 A CB -0.461 18.540 19.000 0.002 0.000 0.829 129 A HN 0.167 nan 8.150 nan 0.000 0.442 130 I N 0.500 121.068 120.570 -0.004 0.000 2.194 130 I HA -0.291 3.879 4.170 0.000 0.000 0.246 130 I C 2.916 179.033 176.117 -0.000 0.000 1.093 130 I CA 1.496 62.791 61.300 -0.009 0.000 1.355 130 I CB -1.858 36.126 38.000 -0.028 0.000 1.046 130 I HN 0.361 nan 8.210 nan 0.000 0.413 131 A N 1.229 124.052 122.820 0.005 0.000 1.865 131 A HA -0.203 4.117 4.320 0.000 0.000 0.217 131 A C 2.333 179.923 177.584 0.010 0.000 1.191 131 A CA 1.523 53.566 52.037 0.011 0.000 0.623 131 A CB -0.665 18.344 19.000 0.015 0.000 0.826 131 A HN 0.419 nan 8.150 nan 0.000 0.444 132 R N -0.483 120.023 120.500 0.009 0.000 2.328 132 R HA 0.205 4.545 4.340 0.000 0.000 0.200 132 R C -0.370 175.935 176.300 0.008 0.000 0.983 132 R CA -0.187 55.918 56.100 0.009 0.000 1.062 132 R CB -0.413 29.892 30.300 0.008 0.000 0.956 132 R HN 0.408 nan 8.270 nan 0.000 0.479 133 L N 2.949 124.177 121.223 0.008 0.000 2.410 133 L HA 0.169 4.509 4.340 0.000 0.000 0.273 133 L C -1.803 175.073 176.870 0.010 0.000 1.144 133 L CA -1.883 52.962 54.840 0.008 0.000 0.863 133 L CB 0.211 42.275 42.059 0.008 0.000 1.140 133 L HN -0.212 nan 8.230 nan 0.000 0.463 134 P HA -0.090 nan 4.420 nan 0.000 0.267 134 P C 0.664 177.972 177.300 0.012 0.000 1.175 134 P CA 0.591 63.697 63.100 0.010 0.000 0.763 134 P CB 0.593 32.299 31.700 0.009 0.000 0.795 135 E N 1.885 122.093 120.200 0.013 0.000 2.158 135 E HA -0.050 4.300 4.350 0.000 0.000 0.191 135 E C 2.020 178.631 176.600 0.018 0.000 0.982 135 E CA 1.314 57.724 56.400 0.016 0.000 0.823 135 E CB -1.024 28.685 29.700 0.015 0.000 0.766 135 E HN 0.555 nan 8.360 nan 0.000 0.468 136 A N -0.186 122.643 122.820 0.015 0.000 2.121 136 A HA 0.173 4.493 4.320 0.000 0.000 0.218 136 A C 2.507 180.101 177.584 0.016 0.000 1.154 136 A CA 2.268 54.314 52.037 0.015 0.000 0.679 136 A CB -0.462 18.545 19.000 0.012 0.000 0.795 136 A HN 0.665 nan 8.150 nan 0.000 0.458 137 Q N -0.417 119.392 119.800 0.015 0.000 2.226 137 Q HA 0.093 4.433 4.340 0.000 0.000 0.199 137 Q C 2.130 178.141 176.000 0.018 0.000 0.945 137 Q CA 0.992 56.805 55.803 0.015 0.000 0.861 137 Q CB -0.657 28.088 28.738 0.013 0.000 0.953 137 Q HN 0.694 nan 8.270 nan 0.000 0.490 138 R N -0.223 120.288 120.500 0.018 0.000 2.293 138 R HA 0.037 4.377 4.340 0.000 0.000 0.219 138 R C 2.097 178.414 176.300 0.029 0.000 1.091 138 R CA 1.067 57.178 56.100 0.019 0.000 1.004 138 R CB -0.219 30.093 30.300 0.019 0.000 0.865 138 R HN 0.556 nan 8.270 nan 0.000 0.469 139 A N -0.030 122.810 122.820 0.032 0.000 2.044 139 A HA 0.102 4.422 4.320 0.000 0.000 0.213 139 A C 2.403 180.010 177.584 0.038 0.000 1.169 139 A CA 0.861 52.923 52.037 0.043 0.000 0.724 139 A CB -0.430 18.593 19.000 0.038 0.000 0.840 139 A HN 0.281 nan 8.150 nan 0.000 0.463 140 L N -0.895 120.344 121.223 0.027 0.000 2.093 140 L HA 0.048 4.388 4.340 0.000 0.000 0.208 140 L C 2.465 179.350 176.870 0.025 0.000 1.085 140 L CA 2.412 57.265 54.840 0.021 0.000 0.755 140 L CB -1.423 40.647 42.059 0.017 0.000 0.904 140 L HN 0.439 nan 8.230 nan 0.000 0.435 141 I N -0.674 119.916 120.570 0.034 0.000 2.193 141 I HA -0.183 3.987 4.170 0.000 0.000 0.240 141 I C 2.627 178.775 176.117 0.051 0.000 1.084 141 I CA 1.338 62.679 61.300 0.067 0.000 1.365 141 I CB -0.584 37.445 38.000 0.048 0.000 1.064 141 I HN 0.459 nan 8.210 nan 0.000 0.410 142 E N 0.359 120.539 120.200 -0.033 0.000 2.114 142 E HA -0.265 4.085 4.350 0.000 0.000 0.199 142 E C 2.322 178.822 176.600 -0.167 0.000 1.008 142 E CA 1.055 57.343 56.400 -0.188 0.000 0.810 142 E CB -0.175 29.579 29.700 0.091 0.000 0.739 142 E HN 0.338 nan 8.360 nan 0.000 0.456 143 R N 0.237 120.744 120.500 0.011 0.000 2.081 143 R HA -0.069 4.271 4.340 0.000 0.000 0.235 143 R C 2.302 178.590 176.300 -0.021 0.000 1.131 143 R CA 1.060 57.185 56.100 0.041 0.000 0.960 143 R CB -0.836 29.489 30.300 0.042 0.000 0.856 143 R HN 0.171 nan 8.270 nan 0.000 0.436 144 A N 0.439 123.223 122.820 -0.059 0.000 1.927 144 A HA -0.175 4.145 4.320 0.000 0.000 0.220 144 A C 1.889 179.295 177.584 -0.295 0.000 1.185 144 A CA 1.589 53.519 52.037 -0.178 0.000 0.639 144 A CB -0.652 18.220 19.000 -0.214 0.000 0.820 144 A HN 0.274 nan 8.150 nan 0.000 0.451 145 F N -2.644 117.156 119.950 -0.250 0.000 2.754 145 F HA 0.204 4.731 4.527 -0.000 0.000 0.297 145 F C 1.549 177.204 175.800 -0.242 0.000 1.122 145 F CA 0.173 58.017 58.000 -0.260 0.000 1.400 145 F CB 0.094 38.884 39.000 -0.350 0.000 1.117 145 F HN 0.168 nan 8.300 nan 0.000 0.587 146 F N -0.718 119.283 119.950 0.085 0.000 2.343 146 F HA 0.403 4.930 4.527 0.000 0.000 0.286 146 F C 1.735 177.532 175.800 -0.004 0.000 1.057 146 F CA 0.232 58.226 58.000 -0.011 0.000 1.365 146 F CB -0.653 38.299 39.000 -0.079 0.000 1.114 146 F HN -0.231 nan 8.300 nan 0.000 0.545 147 G N -0.330 108.567 108.800 0.163 0.000 4.775 147 G HA2 0.460 4.420 3.960 0.000 0.000 0.222 147 G HA3 0.460 4.420 3.960 0.000 0.000 0.222 147 G C -1.492 173.434 174.900 0.043 0.000 0.974 147 G CA 0.238 45.391 45.100 0.088 0.000 0.614 147 G HN 0.354 nan 8.290 nan 0.000 0.427 148 D N -1.206 119.205 120.400 0.018 0.000 2.859 148 D HA 0.940 5.580 4.640 0.000 0.000 0.223 148 D C 0.543 176.831 176.300 -0.021 0.000 1.218 148 D CA 0.041 54.038 54.000 -0.005 0.000 0.850 148 D CB 1.211 42.002 40.800 -0.016 0.000 1.656 148 D HN 1.048 nan 8.370 nan 0.000 0.484 149 L N -0.494 120.718 121.223 -0.018 0.000 2.475 149 L HA 0.872 5.212 4.340 0.000 0.000 0.212 149 L C 2.690 179.540 176.870 -0.033 0.000 1.204 149 L CA 0.897 55.725 54.840 -0.021 0.000 0.843 149 L CB -1.136 40.915 42.059 -0.013 0.000 1.360 149 L HN 1.342 nan 8.230 nan 0.000 0.527 150 T N -1.487 113.049 114.554 -0.029 0.000 2.833 150 T HA 0.018 4.368 4.350 0.000 0.000 0.269 150 T C 1.409 176.091 174.700 -0.030 0.000 1.054 150 T CA 2.098 64.179 62.100 -0.032 0.000 1.135 150 T CB -1.401 67.453 68.868 -0.023 0.000 0.869 150 T HN 2.086 nan 8.240 nan 0.000 0.466 151 H N 0.369 119.425 119.070 -0.023 0.000 3.792 151 H HA 0.623 5.179 4.556 0.000 0.000 0.229 151 H C 0.592 175.906 175.328 -0.024 0.000 1.632 151 H CA 0.654 56.690 56.048 -0.020 0.000 1.522 151 H CB -1.440 28.314 29.762 -0.014 0.000 1.822 151 H HN 1.012 nan 8.280 nan 0.000 0.672 152 R N 1.812 122.293 120.500 -0.032 0.000 3.008 152 R HA 0.478 4.818 4.340 0.000 0.000 0.284 152 R C -1.059 175.212 176.300 -0.048 0.000 1.187 152 R CA -0.192 55.884 56.100 -0.040 0.000 1.139 152 R CB -0.170 30.097 30.300 -0.054 0.000 1.273 152 R HN 0.923 nan 8.270 nan 0.000 0.410 153 E N 3.058 123.237 120.200 -0.035 0.000 2.176 153 E HA 0.448 4.798 4.350 0.000 0.000 0.267 153 E C -0.582 176.005 176.600 -0.023 0.000 0.893 153 E CA -0.834 55.548 56.400 -0.030 0.000 0.761 153 E CB 1.953 31.642 29.700 -0.017 0.000 1.133 153 E HN 0.379 nan 8.360 nan 0.000 0.409 154 L N 2.882 124.092 121.223 -0.022 0.000 2.425 154 L HA 0.310 4.650 4.340 0.000 0.000 0.215 154 L C 1.953 178.836 176.870 0.022 0.000 1.065 154 L CA 1.365 56.206 54.840 0.002 0.000 0.842 154 L CB -0.151 41.913 42.059 0.009 0.000 1.033 154 L HN 0.748 nan 8.230 nan 0.000 0.474 155 A N -0.795 122.038 122.820 0.021 0.000 2.239 155 A HA 0.349 4.669 4.320 0.000 0.000 0.209 155 A C 1.771 179.364 177.584 0.016 0.000 1.171 155 A CA 1.099 53.151 52.037 0.025 0.000 0.768 155 A CB -0.622 18.394 19.000 0.027 0.000 0.790 155 A HN 0.402 nan 8.150 nan 0.000 0.478 156 A N -2.565 120.261 122.820 0.010 0.000 2.498 156 A HA 0.552 4.872 4.320 0.000 0.000 0.238 156 A C 1.372 178.960 177.584 0.006 0.000 1.225 156 A CA 1.145 53.186 52.037 0.007 0.000 0.978 156 A CB 0.208 19.210 19.000 0.003 0.000 1.142 156 A HN 0.554 nan 8.150 nan 0.000 0.552 157 E N -0.262 119.943 120.200 0.007 0.000 2.474 157 E HA 0.254 4.604 4.350 0.000 0.000 0.215 157 E C 1.012 177.619 176.600 0.011 0.000 0.867 157 E CA 0.813 57.217 56.400 0.007 0.000 1.135 157 E CB -0.331 29.371 29.700 0.004 0.000 1.147 157 E HN 0.663 nan 8.360 nan 0.000 0.534 158 T N -3.030 111.533 114.554 0.015 0.000 2.902 158 T HA 0.558 4.908 4.350 0.000 0.000 0.280 158 T C 0.876 175.585 174.700 0.016 0.000 0.992 158 T CA 0.022 62.133 62.100 0.018 0.000 1.015 158 T CB 1.664 70.547 68.868 0.025 0.000 1.044 158 T HN 0.428 nan 8.240 nan 0.000 0.520 159 G N 1.809 110.617 108.800 0.014 0.000 4.757 159 G HA2 0.487 4.447 3.960 0.000 0.000 0.303 159 G HA3 0.487 4.447 3.960 0.000 0.000 0.303 159 G C -0.088 174.819 174.900 0.012 0.000 1.318 159 G CA -0.687 44.420 45.100 0.012 0.000 1.020 159 G HN 0.734 nan 8.290 nan 0.000 0.589 160 L N 0.907 122.139 121.223 0.014 0.000 2.375 160 L HA 0.392 4.732 4.340 0.000 0.000 0.271 160 L C -1.642 175.236 176.870 0.013 0.000 1.107 160 L CA -2.098 52.750 54.840 0.013 0.000 0.806 160 L CB 1.200 43.267 42.059 0.014 0.000 1.146 160 L HN -0.011 nan 8.230 nan 0.000 0.447 161 P HA 0.087 nan 4.420 nan 0.000 0.241 161 P C 0.377 177.684 177.300 0.012 0.000 1.760 161 P CA 0.173 63.279 63.100 0.009 0.000 1.081 161 P CB 0.160 31.864 31.700 0.006 0.000 1.975 162 L N 0.251 121.484 121.223 0.016 0.000 2.592 162 L HA 0.133 4.473 4.340 0.000 0.000 0.227 162 L C 2.321 179.204 176.870 0.021 0.000 1.127 162 L CA 0.610 55.463 54.840 0.022 0.000 0.884 162 L CB -0.319 41.758 42.059 0.029 0.000 1.065 162 L HN 0.247 nan 8.230 nan 0.000 0.457 163 G N -0.114 108.696 108.800 0.016 0.000 2.403 163 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 163 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 163 G C 1.527 176.436 174.900 0.014 0.000 1.154 163 G CA 1.009 46.118 45.100 0.015 0.000 0.784 163 G HN 0.226 nan 8.290 nan 0.000 0.538 164 T N 1.089 115.650 114.554 0.011 0.000 2.978 164 T HA 0.116 4.466 4.350 0.000 0.000 0.262 164 T C 2.378 177.085 174.700 0.011 0.000 1.063 164 T CA 0.223 62.328 62.100 0.009 0.000 1.140 164 T CB 0.003 68.873 68.868 0.003 0.000 0.886 164 T HN 0.195 nan 8.240 nan 0.000 0.470 165 I N 0.994 121.572 120.570 0.013 0.000 2.208 165 I HA -0.209 3.961 4.170 0.000 0.000 0.245 165 I C 2.660 178.792 176.117 0.026 0.000 1.097 165 I CA 1.328 62.639 61.300 0.019 0.000 1.363 165 I CB -0.273 37.742 38.000 0.024 0.000 1.051 165 I HN 0.176 nan 8.210 nan 0.000 0.413 166 K N 0.148 120.564 120.400 0.027 0.000 2.009 166 K HA -0.226 4.094 4.320 0.000 0.000 0.210 166 K C 2.401 179.016 176.600 0.025 0.000 1.049 166 K CA 2.046 58.351 56.287 0.028 0.000 0.929 166 K CB -0.304 32.211 32.500 0.026 0.000 0.714 166 K HN 0.172 nan 8.250 nan 0.000 0.440 167 S N 0.441 116.154 115.700 0.021 0.000 2.368 167 S HA -0.097 4.373 4.470 0.000 0.000 0.224 167 S C 1.924 176.537 174.600 0.022 0.000 1.029 167 S CA 0.815 59.027 58.200 0.020 0.000 0.988 167 S CB -0.040 63.170 63.200 0.017 0.000 0.838 167 S HN 0.202 nan 8.310 nan 0.000 0.462 168 R N 0.681 121.193 120.500 0.020 0.000 2.113 168 R HA -0.102 4.239 4.340 0.000 0.000 0.244 168 R C 2.212 178.529 176.300 0.029 0.000 1.142 168 R CA 1.806 57.919 56.100 0.022 0.000 0.953 168 R CB -1.013 29.296 30.300 0.014 0.000 0.860 168 R HN 0.530 nan 8.270 nan 0.000 0.438 169 I N -0.199 120.390 120.570 0.031 0.000 2.353 169 I HA -0.216 3.954 4.170 0.000 0.000 0.248 169 I C 2.762 178.899 176.117 0.033 0.000 1.119 169 I CA 0.917 62.239 61.300 0.037 0.000 1.417 169 I CB -0.266 37.759 38.000 0.042 0.000 1.078 169 I HN 0.126 nan 8.210 nan 0.000 0.421 170 R N 0.750 121.266 120.500 0.028 0.000 2.081 170 R HA -0.117 4.223 4.340 0.000 0.000 0.235 170 R C 2.322 178.637 176.300 0.025 0.000 1.131 170 R CA 1.342 57.455 56.100 0.022 0.000 0.960 170 R CB -0.097 30.215 30.300 0.019 0.000 0.856 170 R HN 0.338 nan 8.270 nan 0.000 0.436 171 L N -0.505 120.736 121.223 0.030 0.000 2.044 171 L HA -0.069 4.271 4.340 0.000 0.000 0.205 171 L C 2.642 179.544 176.870 0.054 0.000 1.075 171 L CA 1.029 55.891 54.840 0.036 0.000 0.747 171 L CB -0.613 41.466 42.059 0.034 0.000 0.903 171 L HN 0.256 nan 8.230 nan 0.000 0.435 172 A N 0.418 123.275 122.820 0.062 0.000 1.917 172 A HA -0.230 4.090 4.320 0.000 0.000 0.219 172 A C 2.240 179.878 177.584 0.091 0.000 1.182 172 A CA 1.759 53.855 52.037 0.099 0.000 0.633 172 A CB -0.783 18.270 19.000 0.088 0.000 0.819 172 A HN 0.383 nan 8.150 nan 0.000 0.448 173 L N -1.242 120.006 121.223 0.041 0.000 2.156 173 L HA -0.141 4.199 4.340 0.000 0.000 0.208 173 L C 2.282 179.140 176.870 -0.019 0.000 1.095 173 L CA 1.468 56.306 54.840 -0.005 0.000 0.770 173 L CB -0.408 41.645 42.059 -0.010 0.000 0.914 173 L HN 0.390 nan 8.230 nan 0.000 0.439 174 D N -0.392 120.013 120.400 0.008 0.000 2.097 174 D HA -0.154 4.486 4.640 0.000 0.000 0.197 174 D C 2.324 178.635 176.300 0.017 0.000 0.984 174 D CA 0.910 54.913 54.000 0.005 0.000 0.826 174 D CB 0.224 41.035 40.800 0.017 0.000 0.973 174 D HN -0.008 nan 8.370 nan 0.000 0.460 175 R N 0.319 120.857 120.500 0.063 0.000 2.083 175 R HA -0.134 4.206 4.340 0.000 0.000 0.237 175 R C 2.528 178.877 176.300 0.081 0.000 1.137 175 R CA 0.558 56.734 56.100 0.126 0.000 0.951 175 R CB -1.458 28.972 30.300 0.217 0.000 0.851 175 R HN 0.327 nan 8.270 nan 0.000 0.434 176 L N 1.269 122.459 121.223 -0.057 0.000 2.013 176 L HA -0.225 4.115 4.340 0.000 0.000 0.212 176 L C 2.669 179.376 176.870 -0.270 0.000 1.073 176 L CA 1.754 56.332 54.840 -0.437 0.000 0.753 176 L CB -0.125 41.658 42.059 -0.460 0.000 0.890 176 L HN 0.083 nan 8.230 nan 0.000 0.432 177 R N -0.557 119.849 120.500 -0.156 0.000 2.092 177 R HA -0.159 4.181 4.340 0.000 0.000 0.231 177 R C 2.158 178.406 176.300 -0.088 0.000 1.119 177 R CA 1.705 57.729 56.100 -0.126 0.000 0.970 177 R CB -0.672 29.575 30.300 -0.087 0.000 0.864 177 R HN 0.604 nan 8.270 nan 0.000 0.440 178 Q N -0.452 119.329 119.800 -0.033 0.000 2.061 178 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 178 Q C 2.077 178.085 176.000 0.013 0.000 0.984 178 Q CA 2.014 57.818 55.803 0.001 0.000 0.846 178 Q CB -0.384 28.379 28.738 0.041 0.000 0.902 178 Q HN 0.520 nan 8.270 nan 0.000 0.421 179 H N -0.116 118.918 119.070 -0.059 0.000 2.321 179 H HA -0.034 4.522 4.556 -0.000 0.000 0.300 179 H C 0.978 176.249 175.328 -0.095 0.000 1.087 179 H CA 1.402 57.424 56.048 -0.043 0.000 1.319 179 H CB 0.071 29.817 29.762 -0.026 0.000 1.379 179 H HN 0.148 nan 8.280 nan 0.000 0.501 180 M N 0.000 119.355 119.600 -0.408 0.000 2.572 180 M HA 0.000 4.480 4.480 0.000 0.000 0.227 180 M CA 0.000 55.014 55.300 -0.477 0.000 0.988 180 M CB 0.000 32.371 32.600 -0.382 0.000 1.302 180 M HN 0.000 nan 8.290 nan 0.000 0.411