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 1f34_1_B DATA FIRST_RESID 1 DATA SEQUENCE QFLFSMSTGP FIcTVKDNQV FVANLPWTML EGDDIQVGKE FAARVEDcTN DATA SEQUENCE VKHDMAPTcT KPPPFcGPQD MKMFNFVGcS VLGNKLFIDQ KYVRDLTAKD DATA SEQUENCE HAEVQTFREK IAAFEEQQEN QPXXXXXXXX XXPAGGLSPP PPPSFcTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.097 176.000 0.162 0.000 1.003 1 Q CA 0.000 55.884 55.803 0.135 0.000 1.022 1 Q CB 0.000 28.805 28.738 0.112 0.000 1.108 2 F N 2.787 122.788 119.950 0.086 0.000 2.529 2 F HA 0.324 4.851 4.527 -0.001 0.000 0.365 2 F C 0.026 175.905 175.800 0.131 0.000 1.102 2 F CA 0.192 58.250 58.000 0.097 0.000 1.271 2 F CB 0.474 39.514 39.000 0.067 0.000 1.120 2 F HN 0.636 nan 8.300 nan 0.000 0.579 3 L N 5.328 126.034 121.223 -0.862 0.000 2.694 3 L HA 0.335 4.675 4.340 -0.000 0.000 0.228 3 L C -0.794 175.714 176.870 -0.603 0.000 1.048 3 L CA -0.144 54.397 54.840 -0.499 0.000 0.887 3 L CB 0.495 42.487 42.059 -0.112 0.000 1.265 3 L HN 0.643 nan 8.230 nan 0.000 0.492 4 F N 0.014 119.273 119.950 -1.151 0.000 2.793 4 F HA 0.476 5.003 4.527 -0.001 0.000 0.316 4 F C -1.485 174.232 175.800 -0.138 0.000 1.147 4 F CA -0.705 56.993 58.000 -0.502 0.000 0.930 4 F CB 1.120 40.095 39.000 -0.042 0.000 1.277 4 F HN -0.099 nan 8.300 nan 0.000 0.443 5 S N 5.068 120.070 115.700 -1.163 0.000 2.607 5 S HA 0.827 5.297 4.470 -0.000 0.000 0.273 5 S C -1.522 172.430 174.600 -1.080 0.000 1.148 5 S CA -0.836 56.916 58.200 -0.747 0.000 0.833 5 S CB 2.136 65.292 63.200 -0.074 0.000 1.130 5 S HN 1.216 nan 8.310 nan 0.000 0.470 6 M N 2.225 121.541 119.600 -0.473 0.000 2.433 6 M HA 0.657 5.136 4.480 -0.000 0.000 0.290 6 M C -1.690 174.490 176.300 -0.199 0.000 1.173 6 M CA -0.140 54.949 55.300 -0.352 0.000 0.905 6 M CB 2.046 34.634 32.600 -0.021 0.000 1.692 6 M HN 1.226 nan 8.290 nan 0.000 0.462 7 S N 1.400 116.982 115.700 -0.197 0.000 2.596 7 S HA 0.839 5.309 4.470 -0.000 0.000 0.270 7 S C -0.775 173.840 174.600 0.025 0.000 1.155 7 S CA -0.568 57.602 58.200 -0.050 0.000 0.827 7 S CB 1.887 65.108 63.200 0.034 0.000 1.130 7 S HN 0.839 nan 8.310 nan 0.000 0.467 8 T N -1.093 113.405 114.554 -0.093 0.000 2.932 8 T HA 0.825 5.174 4.350 -0.000 0.000 0.289 8 T C 0.814 175.092 174.700 -0.704 0.000 1.039 8 T CA -0.323 61.672 62.100 -0.176 0.000 1.024 8 T CB 0.970 69.759 68.868 -0.131 0.000 1.090 8 T HN 1.168 nan 8.240 nan 0.000 0.496 9 G N 0.736 109.032 108.800 -0.839 0.000 2.529 9 G HA2 0.481 4.440 3.960 -0.000 0.000 0.277 9 G HA3 0.481 4.440 3.960 -0.000 0.000 0.277 9 G C -2.396 172.151 174.900 -0.588 0.000 1.383 9 G CA -1.275 43.115 45.100 -1.184 0.000 1.050 9 G HN 0.687 nan 8.290 nan 0.000 0.526 10 P HA 0.230 nan 4.420 nan 0.000 0.269 10 P C -0.746 176.330 177.300 -0.372 0.000 1.252 10 P CA -0.086 62.822 63.100 -0.321 0.000 0.780 10 P CB 0.202 31.807 31.700 -0.159 0.000 0.829 11 F N 2.870 122.765 119.950 -0.092 0.000 2.443 11 F HA 0.189 4.716 4.527 -0.000 0.000 0.353 11 F C 1.414 177.181 175.800 -0.055 0.000 1.101 11 F CA -0.380 57.564 58.000 -0.093 0.000 1.226 11 F CB 0.031 38.945 39.000 -0.142 0.000 1.140 11 F HN 0.195 nan 8.300 nan 0.000 0.557 12 I N 2.966 123.628 120.570 0.153 0.000 2.752 12 I HA -0.128 4.041 4.170 -0.000 0.000 0.289 12 I C 0.061 176.271 176.117 0.155 0.000 1.197 12 I CA 0.514 61.886 61.300 0.120 0.000 1.432 12 I CB 0.130 38.179 38.000 0.081 0.000 1.359 12 I HN 0.522 nan 8.210 nan 0.000 0.571 13 c N 6.519 125.254 118.600 0.226 0.000 2.369 13 c HA 0.752 5.322 4.570 -0.000 0.000 0.322 13 c C 0.138 174.488 174.090 0.433 0.000 1.258 13 c CA -0.076 56.441 56.329 0.314 0.000 1.487 13 c CB 0.472 43.168 42.510 0.310 0.000 2.165 13 c HN 0.903 nan 8.230 nan 0.000 0.483 14 T N 2.629 117.403 114.554 0.366 0.000 2.909 14 T HA 0.699 5.048 4.350 -0.000 0.000 0.299 14 T C -1.179 173.715 174.700 0.323 0.000 1.073 14 T CA -0.617 61.667 62.100 0.307 0.000 0.999 14 T CB 1.398 70.379 68.868 0.188 0.000 1.098 14 T HN 0.486 nan 8.240 nan 0.000 0.477 15 V N 2.509 122.573 119.914 0.250 0.000 2.378 15 V HA 0.635 4.755 4.120 -0.000 0.000 0.288 15 V C -0.131 176.040 176.094 0.127 0.000 1.016 15 V CA -0.676 61.710 62.300 0.143 0.000 0.840 15 V CB 1.423 33.298 31.823 0.087 0.000 0.994 15 V HN 0.991 nan 8.190 nan 0.000 0.431 16 K N 3.402 123.892 120.400 0.150 0.000 2.463 16 K HA 0.398 4.717 4.320 -0.000 0.000 0.255 16 K C -0.699 175.954 176.600 0.089 0.000 0.942 16 K CA -0.488 55.887 56.287 0.145 0.000 0.814 16 K CB 1.195 33.837 32.500 0.236 0.000 1.122 16 K HN 0.665 nan 8.250 nan 0.000 0.425 17 D N 3.347 123.776 120.400 0.048 0.000 2.751 17 D HA -0.207 4.433 4.640 -0.000 0.000 0.233 17 D C -0.444 175.845 176.300 -0.019 0.000 1.149 17 D CA 1.568 55.581 54.000 0.021 0.000 0.682 17 D CB -1.154 39.669 40.800 0.039 0.000 1.068 17 D HN 0.926 nan 8.370 nan 0.000 0.429 18 N N -2.460 116.212 118.700 -0.046 0.000 2.936 18 N HA -0.259 4.480 4.740 -0.000 0.000 0.236 18 N C 0.037 175.446 175.510 -0.168 0.000 0.930 18 N CA 1.507 54.494 53.050 -0.104 0.000 0.966 18 N CB -0.820 37.618 38.487 -0.081 0.000 1.090 18 N HN 0.572 nan 8.380 nan 0.000 0.592 19 Q N 1.197 120.891 119.800 -0.176 0.000 2.303 19 Q HA 0.564 4.904 4.340 -0.000 0.000 0.257 19 Q C -0.915 174.794 176.000 -0.485 0.000 0.941 19 Q CA -0.568 55.025 55.803 -0.350 0.000 0.931 19 Q CB 1.185 29.684 28.738 -0.398 0.000 1.215 19 Q HN 0.131 nan 8.270 nan 0.000 0.437 20 V N 5.569 125.221 119.914 -0.437 0.000 2.461 20 V HA 0.393 4.513 4.120 -0.000 0.000 0.275 20 V C -0.520 175.385 176.094 -0.315 0.000 1.047 20 V CA -0.260 61.887 62.300 -0.255 0.000 0.955 20 V CB 0.043 31.829 31.823 -0.062 0.000 0.988 20 V HN 0.648 nan 8.190 nan 0.000 0.471 21 F N 3.497 123.518 119.950 0.118 0.000 2.467 21 F HA 0.662 5.189 4.527 -0.000 0.000 0.336 21 F C -0.061 175.771 175.800 0.054 0.000 1.123 21 F CA -0.791 57.261 58.000 0.086 0.000 0.964 21 F CB 2.066 41.095 39.000 0.048 0.000 1.136 21 F HN 0.171 nan 8.300 nan 0.000 0.447 22 V N 2.792 122.811 119.914 0.174 0.000 2.531 22 V HA 0.644 4.764 4.120 -0.000 0.000 0.301 22 V C 0.245 176.294 176.094 -0.076 0.000 1.034 22 V CA -1.028 61.260 62.300 -0.020 0.000 0.865 22 V CB 1.248 32.877 31.823 -0.324 0.000 0.995 22 V HN 0.980 nan 8.190 nan 0.000 0.424 23 A N 4.647 127.444 122.820 -0.038 0.000 2.783 23 A HA -0.248 4.072 4.320 -0.000 0.000 0.292 23 A C 0.967 178.493 177.584 -0.096 0.000 1.495 23 A CA 1.194 53.179 52.037 -0.086 0.000 0.787 23 A CB -2.219 16.596 19.000 -0.308 0.000 1.017 23 A HN 1.634 nan 8.150 nan 0.000 0.516 24 N N -3.132 115.547 118.700 -0.034 0.000 2.708 24 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 24 N C -0.322 175.165 175.510 -0.038 0.000 1.123 24 N CA 1.774 54.780 53.050 -0.073 0.000 0.739 24 N CB -1.152 37.258 38.487 -0.129 0.000 1.113 24 N HN 0.838 nan 8.380 nan 0.000 0.561 25 L N 0.367 121.593 121.223 0.005 0.000 2.334 25 L HA 0.532 4.872 4.340 -0.000 0.000 0.276 25 L C -1.983 175.024 176.870 0.228 0.000 1.014 25 L CA -1.988 52.799 54.840 -0.089 0.000 0.815 25 L CB 1.753 43.420 42.059 -0.653 0.000 1.268 25 L HN -0.170 nan 8.230 nan 0.000 0.428 26 P HA -0.110 nan 4.420 nan 0.000 0.269 26 P C -0.164 177.318 177.300 0.303 0.000 1.252 26 P CA 0.121 63.354 63.100 0.222 0.000 0.780 26 P CB 0.502 32.354 31.700 0.254 0.000 0.829 27 W N 4.060 125.344 121.300 -0.027 0.000 2.588 27 W HA 0.062 4.722 4.660 -0.000 0.000 0.277 27 W C -0.382 176.102 176.519 -0.058 0.000 1.221 27 W CA 0.922 58.292 57.345 0.043 0.000 1.355 27 W CB 0.872 30.349 29.460 0.028 0.000 1.083 27 W HN 0.311 nan 8.180 nan 0.000 0.581 28 T N -0.038 114.470 114.554 -0.077 0.000 2.843 28 T HA 0.305 4.654 4.350 -0.000 0.000 0.337 28 T C -1.565 173.024 174.700 -0.186 0.000 1.754 28 T CA -0.657 61.322 62.100 -0.201 0.000 1.052 28 T CB 0.835 69.585 68.868 -0.195 0.000 1.588 28 T HN -0.105 nan 8.240 nan 0.000 0.493 29 M N 3.586 123.076 119.600 -0.183 0.000 2.268 29 M HA 0.684 5.163 4.480 -0.000 0.000 0.344 29 M C -1.277 174.927 176.300 -0.161 0.000 1.106 29 M CA -0.644 54.551 55.300 -0.174 0.000 1.010 29 M CB 0.898 33.417 32.600 -0.135 0.000 1.649 29 M HN 0.569 nan 8.290 nan 0.000 0.443 30 L N 4.210 125.321 121.223 -0.187 0.000 2.350 30 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 30 L C 0.030 176.839 176.870 -0.102 0.000 1.099 30 L CA -0.250 54.488 54.840 -0.170 0.000 0.808 30 L CB 0.771 42.677 42.059 -0.255 0.000 1.149 30 L HN 0.636 nan 8.230 nan 0.000 0.442 31 E N 0.909 121.069 120.200 -0.067 0.000 2.393 31 E HA 0.437 4.787 4.350 -0.000 0.000 0.273 31 E C 0.179 176.766 176.600 -0.022 0.000 0.918 31 E CA -0.102 56.273 56.400 -0.043 0.000 0.773 31 E CB 2.268 31.944 29.700 -0.040 0.000 1.275 31 E HN 0.717 nan 8.360 nan 0.000 0.451 32 G N 2.760 111.551 108.800 -0.015 0.000 2.665 32 G HA2 -0.420 3.539 3.960 -0.000 0.000 0.326 32 G HA3 -0.420 3.539 3.960 -0.000 0.000 0.326 32 G C 0.463 175.367 174.900 0.007 0.000 1.231 32 G CA 1.068 46.166 45.100 -0.003 0.000 0.992 32 G HN 0.670 nan 8.290 nan 0.000 0.549 33 D N 1.753 122.162 120.400 0.015 0.000 2.392 33 D HA 0.186 4.826 4.640 -0.000 0.000 0.228 33 D C 1.335 177.664 176.300 0.049 0.000 1.003 33 D CA 1.233 55.251 54.000 0.029 0.000 0.917 33 D CB 0.082 40.898 40.800 0.028 0.000 0.890 33 D HN 0.444 nan 8.370 nan 0.000 0.532 34 D N -0.814 119.614 120.400 0.047 0.000 2.469 34 D HA 0.154 4.794 4.640 -0.000 0.000 0.213 34 D C 1.967 178.291 176.300 0.040 0.000 1.135 34 D CA -0.124 53.927 54.000 0.084 0.000 0.834 34 D CB 0.618 41.478 40.800 0.101 0.000 1.009 34 D HN 0.238 nan 8.370 nan 0.000 0.507 35 I N 0.805 121.381 120.570 0.009 0.000 2.142 35 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 35 I C 2.410 178.543 176.117 0.028 0.000 1.078 35 I CA 1.255 62.551 61.300 -0.006 0.000 1.343 35 I CB 0.033 38.028 38.000 -0.008 0.000 1.046 35 I HN -0.132 nan 8.210 nan 0.000 0.405 36 Q N 0.449 120.276 119.800 0.045 0.000 2.016 36 Q HA -0.123 4.216 4.340 -0.000 0.000 0.200 36 Q C 2.320 178.381 176.000 0.100 0.000 0.978 36 Q CA 1.532 57.370 55.803 0.059 0.000 0.833 36 Q CB -0.663 28.104 28.738 0.049 0.000 0.895 36 Q HN 0.358 nan 8.270 nan 0.000 0.427 37 V N 0.095 120.088 119.914 0.131 0.000 2.317 37 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 37 V C 2.129 178.414 176.094 0.319 0.000 1.065 37 V CA 2.047 64.471 62.300 0.206 0.000 1.049 37 V CB -1.520 30.450 31.823 0.245 0.000 0.651 37 V HN 0.529 nan 8.190 nan 0.000 0.450 38 G N -0.181 108.783 108.800 0.272 0.000 2.459 38 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 38 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 38 G C 1.633 176.674 174.900 0.235 0.000 1.183 38 G CA 1.041 46.284 45.100 0.238 0.000 0.776 38 G HN 0.505 nan 8.290 nan 0.000 0.552 39 K N 0.243 120.720 120.400 0.129 0.000 2.063 39 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 39 K C 2.352 179.015 176.600 0.106 0.000 1.048 39 K CA 1.352 57.694 56.287 0.092 0.000 0.928 39 K CB -0.165 32.370 32.500 0.057 0.000 0.713 39 K HN 0.499 nan 8.250 nan 0.000 0.442 40 E N 0.479 120.762 120.200 0.139 0.000 2.038 40 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 40 E C 1.889 178.587 176.600 0.163 0.000 1.000 40 E CA 1.287 57.765 56.400 0.129 0.000 0.803 40 E CB -0.151 29.630 29.700 0.134 0.000 0.750 40 E HN 0.271 nan 8.360 nan 0.000 0.448 41 F N 1.208 121.223 119.950 0.109 0.000 2.126 41 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 41 F C 1.998 177.852 175.800 0.089 0.000 1.096 41 F CA 1.594 59.657 58.000 0.106 0.000 1.255 41 F CB -0.687 38.427 39.000 0.190 0.000 0.997 41 F HN 0.096 nan 8.300 nan 0.000 0.479 42 A N 0.515 123.278 122.820 -0.094 0.000 1.940 42 A HA -0.065 4.254 4.320 -0.000 0.000 0.219 42 A C 2.439 179.913 177.584 -0.184 0.000 1.176 42 A CA 1.921 53.833 52.037 -0.207 0.000 0.631 42 A CB -1.567 17.419 19.000 -0.024 0.000 0.814 42 A HN 0.536 nan 8.150 nan 0.000 0.446 43 A N -0.540 122.227 122.820 -0.089 0.000 1.929 43 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 43 A C 2.188 179.714 177.584 -0.097 0.000 1.176 43 A CA 1.605 53.600 52.037 -0.069 0.000 0.628 43 A CB -0.436 18.551 19.000 -0.022 0.000 0.816 43 A HN 0.551 nan 8.150 nan 0.000 0.444 44 R N -0.331 120.104 120.500 -0.109 0.000 2.080 44 R HA -0.121 4.219 4.340 -0.000 0.000 0.236 44 R C 1.958 178.161 176.300 -0.162 0.000 1.137 44 R CA 1.992 58.034 56.100 -0.097 0.000 0.943 44 R CB -0.595 29.691 30.300 -0.023 0.000 0.846 44 R HN 0.252 nan 8.270 nan 0.000 0.431 45 V N 1.633 121.355 119.914 -0.319 0.000 2.282 45 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 45 V C 2.472 178.466 176.094 -0.167 0.000 1.057 45 V CA 2.303 64.431 62.300 -0.285 0.000 1.032 45 V CB -0.695 30.866 31.823 -0.437 0.000 0.645 45 V HN 0.522 nan 8.190 nan 0.000 0.447 46 E N 0.144 120.251 120.200 -0.154 0.000 2.070 46 E HA -0.338 4.011 4.350 -0.000 0.000 0.197 46 E C 1.984 178.529 176.600 -0.091 0.000 1.004 46 E CA 2.238 58.578 56.400 -0.101 0.000 0.805 46 E CB -0.215 29.435 29.700 -0.082 0.000 0.744 46 E HN 0.729 nan 8.360 nan 0.000 0.451 47 D N -0.527 119.818 120.400 -0.091 0.000 2.117 47 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 47 D C 2.112 178.351 176.300 -0.102 0.000 0.987 47 D CA 1.511 55.458 54.000 -0.087 0.000 0.829 47 D CB -0.193 40.566 40.800 -0.069 0.000 0.961 47 D HN 0.233 nan 8.370 nan 0.000 0.460 48 c N -0.301 118.245 118.600 -0.091 0.000 2.413 48 c HA -0.097 4.473 4.570 -0.000 0.000 0.276 48 c C 2.757 176.795 174.090 -0.086 0.000 1.236 48 c CA 1.411 57.692 56.329 -0.079 0.000 1.735 48 c CB -1.159 41.318 42.510 -0.055 0.000 2.031 48 c HN 0.461 nan 8.230 nan 0.000 0.474 49 T N 0.807 115.317 114.554 -0.074 0.000 2.698 49 T HA -0.118 4.232 4.350 -0.000 0.000 0.260 49 T C 1.510 176.182 174.700 -0.046 0.000 1.044 49 T CA 1.573 63.651 62.100 -0.038 0.000 1.149 49 T CB -0.495 68.355 68.868 -0.030 0.000 0.864 49 T HN 0.626 nan 8.240 nan 0.000 0.419 50 N N 0.207 118.860 118.700 -0.078 0.000 2.331 50 N HA -0.007 4.732 4.740 -0.000 0.000 0.180 50 N C 1.584 176.960 175.510 -0.224 0.000 1.019 50 N CA 0.532 53.536 53.050 -0.077 0.000 0.881 50 N CB 0.163 38.620 38.487 -0.050 0.000 0.972 50 N HN 0.147 nan 8.380 nan 0.000 0.435 51 V N 0.885 120.617 119.914 -0.303 0.000 2.635 51 V HA 0.004 4.124 4.120 -0.000 0.000 0.233 51 V C 1.638 177.380 176.094 -0.587 0.000 1.097 51 V CA 0.894 62.975 62.300 -0.364 0.000 1.134 51 V CB -0.164 31.550 31.823 -0.182 0.000 0.841 51 V HN 0.037 nan 8.190 nan 0.000 0.496 52 K N -0.871 119.312 120.400 -0.361 0.000 2.432 52 K HA 0.002 4.322 4.320 -0.000 0.000 0.196 52 K C 0.082 176.578 176.600 -0.174 0.000 1.038 52 K CA 0.311 56.458 56.287 -0.234 0.000 0.986 52 K CB -0.092 32.345 32.500 -0.105 0.000 0.782 52 K HN 0.524 nan 8.250 nan 0.000 0.485 53 H N 0.872 119.931 119.070 -0.019 0.000 2.626 53 H HA -0.194 4.362 4.556 -0.000 0.000 0.317 53 H C -0.543 174.773 175.328 -0.019 0.000 1.140 53 H CA 0.899 56.935 56.048 -0.020 0.000 1.134 53 H CB -1.694 28.058 29.762 -0.018 0.000 1.486 53 H HN 0.330 nan 8.280 nan 0.000 0.417 54 D N 0.490 120.911 120.400 0.035 0.000 2.492 54 D HA 0.191 4.831 4.640 -0.000 0.000 0.248 54 D C 1.057 177.361 176.300 0.006 0.000 1.101 54 D CA -0.670 53.342 54.000 0.019 0.000 0.840 54 D CB 0.771 41.571 40.800 0.001 0.000 1.209 54 D HN -0.002 nan 8.370 nan 0.000 0.524 55 M N 1.610 121.214 119.600 0.006 0.000 2.382 55 M HA 0.275 4.755 4.480 -0.000 0.000 0.247 55 M C 0.920 177.218 176.300 -0.003 0.000 1.104 55 M CA -0.234 55.066 55.300 -0.001 0.000 1.030 55 M CB -0.566 32.031 32.600 -0.005 0.000 1.424 55 M HN 0.371 nan 8.290 nan 0.000 0.486 56 A N 2.859 125.676 122.820 -0.005 0.000 2.492 56 A HA 0.181 4.501 4.320 -0.000 0.000 0.236 56 A C -1.099 176.486 177.584 0.001 0.000 1.078 56 A CA -0.611 51.420 52.037 -0.010 0.000 0.773 56 A CB -0.477 18.517 19.000 -0.011 0.000 1.023 56 A HN 0.201 nan 8.150 nan 0.000 0.504 57 P HA -0.114 nan 4.420 nan 0.000 0.229 57 P C 1.258 178.564 177.300 0.011 0.000 1.160 57 P CA 1.727 64.832 63.100 0.008 0.000 0.777 57 P CB -0.308 31.382 31.700 -0.016 0.000 0.814 58 T N -3.395 111.159 114.554 0.001 0.000 2.915 58 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 58 T C 2.106 176.811 174.700 0.008 0.000 1.071 58 T CA 1.104 63.204 62.100 0.000 0.000 1.132 58 T CB -1.469 67.396 68.868 -0.005 0.000 0.878 58 T HN 0.120 nan 8.240 nan 0.000 0.479 59 c N 1.126 119.733 118.600 0.011 0.000 2.564 59 c HA 0.110 4.679 4.570 -0.000 0.000 0.281 59 c C 3.019 177.128 174.090 0.031 0.000 1.314 59 c CA 1.057 57.392 56.329 0.010 0.000 1.706 59 c CB -1.050 41.459 42.510 -0.002 0.000 2.109 59 c HN 0.588 nan 8.230 nan 0.000 0.502 60 T N 0.540 115.126 114.554 0.053 0.000 2.720 60 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 60 T C 0.605 175.442 174.700 0.229 0.000 1.037 60 T CA 1.220 63.397 62.100 0.129 0.000 1.144 60 T CB -0.234 68.726 68.868 0.153 0.000 0.864 60 T HN 0.536 nan 8.240 nan 0.000 0.444 61 K N 1.387 121.860 120.400 0.122 0.000 4.418 61 K HA -0.121 4.198 4.320 -0.000 0.000 0.285 61 K C -2.825 173.789 176.600 0.023 0.000 0.874 61 K CA 0.180 56.504 56.287 0.060 0.000 0.844 61 K CB -1.022 31.508 32.500 0.050 0.000 1.691 61 K HN 0.381 nan 8.250 nan 0.000 0.433 62 P HA 0.218 nan 4.420 nan 0.000 0.282 62 P C -2.163 174.779 177.300 -0.597 0.000 1.262 62 P CA -1.244 61.525 63.100 -0.551 0.000 0.773 62 P CB 0.673 32.179 31.700 -0.323 0.000 0.879 63 P HA 0.199 nan 4.420 nan 0.000 0.276 63 P C -1.718 175.129 177.300 -0.755 0.000 1.252 63 P CA -1.867 60.740 63.100 -0.820 0.000 0.802 63 P CB -0.184 30.873 31.700 -1.071 0.000 1.035 64 P HA -0.199 nan 4.420 nan 0.000 0.218 64 P C 1.313 178.564 177.300 -0.081 0.000 1.147 64 P CA 1.606 64.580 63.100 -0.210 0.000 0.827 64 P CB -0.538 31.096 31.700 -0.109 0.000 0.778 65 F N -1.604 118.331 119.950 -0.025 0.000 2.771 65 F HA 0.089 4.616 4.527 -0.001 0.000 0.299 65 F C 1.531 177.370 175.800 0.065 0.000 1.177 65 F CA -0.901 57.130 58.000 0.051 0.000 1.450 65 F CB -2.171 36.842 39.000 0.021 0.000 1.114 65 F HN -0.123 nan 8.300 nan 0.000 0.587 66 c N 1.517 120.173 118.600 0.093 0.000 2.697 66 c HA 0.608 5.178 4.570 -0.000 0.000 0.267 66 c C 1.477 175.429 174.090 -0.230 0.000 1.278 66 c CA 0.329 56.636 56.329 -0.036 0.000 1.708 66 c CB -1.690 40.678 42.510 -0.237 0.000 1.860 66 c HN 1.018 nan 8.230 nan 0.000 0.589 67 G N 1.734 110.517 108.800 -0.028 0.000 2.819 67 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.682 67 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.682 67 G C -2.895 171.972 174.900 -0.054 0.000 1.481 67 G CA -1.151 43.943 45.100 -0.009 0.000 0.904 67 G HN 0.183 nan 8.290 nan 0.000 0.563 68 P HA 0.137 nan 4.420 nan 0.000 0.264 68 P C 0.808 178.103 177.300 -0.009 0.000 1.193 68 P CA 0.082 63.193 63.100 0.018 0.000 0.763 68 P CB 0.594 32.335 31.700 0.070 0.000 0.810 69 Q N 2.032 121.814 119.800 -0.029 0.000 2.515 69 Q HA -0.085 4.255 4.340 -0.000 0.000 0.212 69 Q C 0.553 176.526 176.000 -0.044 0.000 0.970 69 Q CA 1.120 56.896 55.803 -0.045 0.000 0.941 69 Q CB -0.113 28.586 28.738 -0.066 0.000 0.998 69 Q HN 0.613 nan 8.270 nan 0.000 0.518 70 D N -0.958 119.439 120.400 -0.005 0.000 2.623 70 D HA 0.054 4.693 4.640 -0.000 0.000 0.252 70 D C 0.551 176.881 176.300 0.051 0.000 1.294 70 D CA -0.233 53.767 54.000 -0.001 0.000 0.824 70 D CB -0.294 40.507 40.800 0.000 0.000 1.070 70 D HN 0.143 nan 8.370 nan 0.000 0.487 71 M N -0.904 118.760 119.600 0.107 0.000 2.267 71 M HA 0.588 5.068 4.480 -0.000 0.000 0.303 71 M C -0.628 175.797 176.300 0.208 0.000 1.164 71 M CA -0.510 54.879 55.300 0.148 0.000 1.060 71 M CB 1.409 34.096 32.600 0.144 0.000 1.455 71 M HN -0.415 nan 8.290 nan 0.000 0.483 72 K N 1.344 121.823 120.400 0.132 0.000 2.139 72 K HA 0.674 4.993 4.320 -0.000 0.000 0.243 72 K C -1.029 175.494 176.600 -0.128 0.000 0.983 72 K CA -0.371 55.913 56.287 -0.005 0.000 0.890 72 K CB 1.738 34.161 32.500 -0.129 0.000 1.090 72 K HN 0.867 nan 8.250 nan 0.000 0.445 73 M N 2.506 121.890 119.600 -0.360 0.000 2.271 73 M HA 0.478 4.958 4.480 -0.000 0.000 0.285 73 M C -1.765 174.183 176.300 -0.586 0.000 1.059 73 M CA -0.519 54.549 55.300 -0.386 0.000 0.940 73 M CB 0.926 33.224 32.600 -0.504 0.000 1.636 73 M HN 0.455 nan 8.290 nan 0.000 0.460 74 F N 2.741 122.651 119.950 -0.066 0.000 2.482 74 F HA 0.505 5.032 4.527 -0.000 0.000 0.331 74 F C -0.453 175.114 175.800 -0.387 0.000 1.115 74 F CA -0.675 57.166 58.000 -0.266 0.000 0.955 74 F CB 1.797 40.749 39.000 -0.080 0.000 1.136 74 F HN 0.539 nan 8.300 nan 0.000 0.452 75 N N 2.516 120.928 118.700 -0.480 0.000 2.407 75 N HA 0.614 5.354 4.740 -0.000 0.000 0.277 75 N C -1.345 173.980 175.510 -0.309 0.000 0.995 75 N CA -0.421 52.484 53.050 -0.242 0.000 0.903 75 N CB 1.251 39.700 38.487 -0.063 0.000 1.218 75 N HN 0.284 nan 8.380 nan 0.000 0.487 76 F N -0.065 120.022 119.950 0.229 0.000 2.613 76 F HA 0.504 5.031 4.527 -0.000 0.000 0.342 76 F C 0.365 176.318 175.800 0.256 0.000 1.066 76 F CA -1.253 56.868 58.000 0.202 0.000 1.002 76 F CB 0.664 39.692 39.000 0.048 0.000 1.319 76 F HN 0.012 nan 8.300 nan 0.000 0.495 77 V N 1.796 121.961 119.914 0.417 0.000 2.470 77 V HA 0.454 4.574 4.120 -0.000 0.000 0.276 77 V C 0.620 176.855 176.094 0.235 0.000 1.040 77 V CA 0.580 63.073 62.300 0.322 0.000 1.008 77 V CB 0.177 32.157 31.823 0.261 0.000 0.990 77 V HN 1.069 nan 8.190 nan 0.000 0.477 78 G N 4.003 112.921 108.800 0.196 0.000 2.153 78 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.252 78 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.252 78 G C 0.213 175.223 174.900 0.183 0.000 0.994 78 G CA 0.255 45.446 45.100 0.153 0.000 0.698 78 G HN 1.728 nan 8.290 nan 0.000 0.521 79 c N 0.159 118.912 118.600 0.255 0.000 3.181 79 c HA 0.835 5.405 4.570 -0.000 0.000 0.362 79 c C -0.179 174.180 174.090 0.449 0.000 1.125 79 c CA 0.609 57.130 56.329 0.321 0.000 1.265 79 c CB 1.220 43.904 42.510 0.290 0.000 1.632 79 c HN 1.751 nan 8.230 nan 0.000 0.525 80 S N 3.340 119.300 115.700 0.433 0.000 2.570 80 S HA 0.852 5.322 4.470 -0.000 0.000 0.270 80 S C -1.692 173.185 174.600 0.461 0.000 1.149 80 S CA -0.673 57.787 58.200 0.433 0.000 0.837 80 S CB 1.447 64.783 63.200 0.226 0.000 1.124 80 S HN 1.124 nan 8.310 nan 0.000 0.465 81 V N 2.001 122.191 119.914 0.459 0.000 2.483 81 V HA 0.699 4.818 4.120 -0.000 0.000 0.297 81 V C -1.250 175.075 176.094 0.385 0.000 1.027 81 V CA -0.547 62.015 62.300 0.437 0.000 0.855 81 V CB 1.309 33.407 31.823 0.459 0.000 0.995 81 V HN 0.901 nan 8.190 nan 0.000 0.424 82 L N 5.259 126.736 121.223 0.423 0.000 2.381 82 L HA 0.947 5.286 4.340 -0.000 0.000 0.274 82 L C 0.652 177.778 176.870 0.427 0.000 0.988 82 L CA 1.368 56.369 54.840 0.269 0.000 0.824 82 L CB 1.180 43.353 42.059 0.190 0.000 1.263 82 L HN 0.921 nan 8.230 nan 0.000 0.410 83 G N 4.631 113.610 108.800 0.298 0.000 2.634 83 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.318 83 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.318 83 G C 0.676 175.796 174.900 0.367 0.000 1.207 83 G CA 0.862 46.183 45.100 0.368 0.000 0.987 83 G HN 0.802 nan 8.290 nan 0.000 0.547 84 N N 0.833 119.739 118.700 0.343 0.000 2.184 84 N HA 0.179 4.919 4.740 -0.000 0.000 0.206 84 N C 0.097 175.682 175.510 0.126 0.000 1.151 84 N CA -0.088 53.105 53.050 0.238 0.000 0.878 84 N CB 0.479 39.067 38.487 0.168 0.000 1.014 84 N HN 0.374 nan 8.380 nan 0.000 0.512 85 K N 1.266 121.770 120.400 0.173 0.000 2.110 85 K HA 0.322 4.641 4.320 -0.000 0.000 0.263 85 K C -0.976 175.569 176.600 -0.092 0.000 0.975 85 K CA -0.738 55.562 56.287 0.022 0.000 0.895 85 K CB 1.966 34.455 32.500 -0.018 0.000 1.060 85 K HN -0.113 nan 8.250 nan 0.000 0.448 86 L N 2.758 123.750 121.223 -0.384 0.000 2.317 86 L HA 0.532 4.872 4.340 -0.000 0.000 0.281 86 L C -1.592 174.962 176.870 -0.526 0.000 1.024 86 L CA -0.186 54.447 54.840 -0.345 0.000 0.810 86 L CB 0.504 42.314 42.059 -0.415 0.000 1.240 86 L HN 0.467 nan 8.230 nan 0.000 0.427 87 F N 5.770 125.731 119.950 0.018 0.000 2.539 87 F HA 0.541 5.068 4.527 -0.000 0.000 0.328 87 F C -0.219 175.621 175.800 0.067 0.000 1.148 87 F CA -0.434 57.598 58.000 0.053 0.000 0.940 87 F CB 1.538 40.610 39.000 0.121 0.000 1.194 87 F HN 0.254 nan 8.300 nan 0.000 0.438 88 I N 4.002 124.680 120.570 0.181 0.000 2.362 88 I HA 0.260 4.429 4.170 -0.000 0.000 0.289 88 I C -0.669 175.534 176.117 0.144 0.000 0.994 88 I CA -0.548 60.839 61.300 0.145 0.000 1.158 88 I CB 1.367 39.412 38.000 0.075 0.000 1.315 88 I HN 0.600 nan 8.210 nan 0.000 0.451 89 D N 5.812 126.296 120.400 0.139 0.000 2.746 89 D HA -0.204 4.435 4.640 -0.000 0.000 0.236 89 D C 0.143 176.520 176.300 0.129 0.000 1.129 89 D CA 0.707 54.774 54.000 0.112 0.000 0.691 89 D CB -0.922 39.929 40.800 0.085 0.000 1.077 89 D HN 0.778 nan 8.370 nan 0.000 0.432 90 Q N -2.077 117.817 119.800 0.157 0.000 2.453 90 Q HA -0.271 4.069 4.340 -0.000 0.000 0.294 90 Q C -0.431 175.721 176.000 0.253 0.000 1.295 90 Q CA 1.231 57.124 55.803 0.151 0.000 0.853 90 Q CB -1.090 27.688 28.738 0.067 0.000 1.193 90 Q HN 0.524 nan 8.270 nan 0.000 0.461 91 K N 0.435 121.052 120.400 0.361 0.000 2.513 91 K HA 0.314 4.633 4.320 -0.000 0.000 0.251 91 K C -0.960 175.850 176.600 0.350 0.000 0.939 91 K CA -0.931 55.567 56.287 0.352 0.000 0.793 91 K CB 1.405 34.014 32.500 0.182 0.000 1.241 91 K HN 0.092 nan 8.250 nan 0.000 0.431 92 Y N 2.332 122.750 120.300 0.198 0.000 2.712 92 Y HA -0.081 4.469 4.550 -0.001 0.000 0.333 92 Y C 0.492 176.268 175.900 -0.207 0.000 1.225 92 Y CA 0.669 58.606 58.100 -0.272 0.000 1.499 92 Y CB 0.526 38.850 38.460 -0.226 0.000 1.288 92 Y HN 0.430 nan 8.280 nan 0.000 0.575 93 V N 5.178 124.369 119.914 -1.206 0.000 3.058 93 V HA 0.266 4.385 4.120 -0.000 0.000 0.233 93 V C -0.163 175.312 176.094 -1.032 0.000 1.255 93 V CA 0.905 62.717 62.300 -0.812 0.000 1.267 93 V CB 0.203 31.755 31.823 -0.450 0.000 1.049 93 V HN 0.874 nan 8.190 nan 0.000 0.486 94 R N -0.653 119.038 120.500 -1.348 0.000 3.110 94 R HA 0.235 4.575 4.340 -0.000 0.000 0.287 94 R C -2.283 173.775 176.300 -0.404 0.000 0.969 94 R CA -0.829 54.843 56.100 -0.713 0.000 0.828 94 R CB 0.442 30.526 30.300 -0.359 0.000 1.354 94 R HN 0.033 nan 8.270 nan 0.000 0.524 95 D N 0.797 121.123 120.400 -0.124 0.000 2.255 95 D HA 0.341 4.980 4.640 -0.000 0.000 0.249 95 D C -0.347 175.845 176.300 -0.181 0.000 1.078 95 D CA -0.328 53.617 54.000 -0.091 0.000 0.896 95 D CB 0.882 41.660 40.800 -0.037 0.000 1.194 95 D HN 0.287 nan 8.370 nan 0.000 0.429 96 L N 2.072 123.163 121.223 -0.219 0.000 2.499 96 L HA 0.125 4.465 4.340 -0.000 0.000 0.273 96 L C 1.337 177.988 176.870 -0.365 0.000 1.195 96 L CA 0.396 55.029 54.840 -0.345 0.000 0.882 96 L CB -0.087 41.717 42.059 -0.425 0.000 1.133 96 L HN 0.488 nan 8.230 nan 0.000 0.483 97 T N -0.103 114.281 114.554 -0.283 0.000 2.788 97 T HA 0.476 4.825 4.350 -0.000 0.000 0.280 97 T C 1.179 175.732 174.700 -0.245 0.000 0.984 97 T CA -0.275 61.704 62.100 -0.201 0.000 0.972 97 T CB 0.964 69.767 68.868 -0.108 0.000 1.039 97 T HN 0.587 nan 8.240 nan 0.000 0.530 98 A N -0.143 122.605 122.820 -0.120 0.000 2.172 98 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 98 A C 2.256 179.854 177.584 0.023 0.000 1.154 98 A CA 1.424 53.443 52.037 -0.030 0.000 0.701 98 A CB -0.807 18.207 19.000 0.024 0.000 0.789 98 A HN 0.930 nan 8.150 nan 0.000 0.465 99 K N -0.211 120.189 120.400 0.000 0.000 2.137 99 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 99 K C 1.153 177.810 176.600 0.095 0.000 1.052 99 K CA 1.258 57.569 56.287 0.040 0.000 0.961 99 K CB -0.020 32.494 32.500 0.022 0.000 0.741 99 K HN 0.326 nan 8.250 nan 0.000 0.452 100 D N -0.021 120.421 120.400 0.071 0.000 2.117 100 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 100 D C 1.745 178.218 176.300 0.287 0.000 0.982 100 D CA 1.270 55.396 54.000 0.209 0.000 0.828 100 D CB -0.239 40.476 40.800 -0.142 0.000 0.967 100 D HN 0.445 nan 8.370 nan 0.000 0.464 101 H N 0.618 119.741 119.070 0.088 0.000 2.290 101 H HA -0.074 4.482 4.556 -0.000 0.000 0.298 101 H C 2.171 177.550 175.328 0.086 0.000 1.087 101 H CA 0.995 57.090 56.048 0.077 0.000 1.291 101 H CB 0.147 29.942 29.762 0.055 0.000 1.369 101 H HN 0.086 nan 8.280 nan 0.000 0.492 102 A N 1.233 124.180 122.820 0.212 0.000 1.917 102 A HA -0.251 4.068 4.320 -0.000 0.000 0.219 102 A C 2.089 179.737 177.584 0.106 0.000 1.182 102 A CA 1.975 54.087 52.037 0.125 0.000 0.633 102 A CB -0.439 18.613 19.000 0.088 0.000 0.819 102 A HN 0.513 nan 8.150 nan 0.000 0.448 103 E N -0.596 119.681 120.200 0.128 0.000 2.153 103 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 103 E C 1.947 178.595 176.600 0.081 0.000 0.988 103 E CA 1.158 57.595 56.400 0.061 0.000 0.811 103 E CB -0.205 29.491 29.700 -0.007 0.000 0.746 103 E HN 0.456 nan 8.360 nan 0.000 0.466 104 V N 1.298 121.318 119.914 0.177 0.000 2.379 104 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 104 V C 2.309 178.457 176.094 0.090 0.000 1.044 104 V CA 1.407 63.790 62.300 0.138 0.000 1.036 104 V CB -0.366 31.475 31.823 0.029 0.000 0.664 104 V HN 0.215 nan 8.190 nan 0.000 0.453 105 Q N -0.074 119.766 119.800 0.067 0.000 2.084 105 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 105 Q C 2.389 178.423 176.000 0.056 0.000 0.978 105 Q CA 2.211 58.048 55.803 0.057 0.000 0.844 105 Q CB -1.002 27.767 28.738 0.052 0.000 0.898 105 Q HN 0.624 nan 8.270 nan 0.000 0.426 106 T N 1.284 115.868 114.554 0.051 0.000 2.684 106 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 106 T C 1.522 176.215 174.700 -0.012 0.000 1.036 106 T CA 1.320 63.428 62.100 0.012 0.000 1.148 106 T CB -0.484 68.383 68.868 -0.001 0.000 0.863 106 T HN 0.235 nan 8.240 nan 0.000 0.436 107 F N 2.132 122.026 119.950 -0.093 0.000 2.095 107 F HA -0.126 4.401 4.527 -0.001 0.000 0.298 107 F C 2.467 178.160 175.800 -0.177 0.000 1.104 107 F CA 1.384 59.307 58.000 -0.129 0.000 1.232 107 F CB -0.183 38.767 39.000 -0.083 0.000 0.987 107 F HN -0.040 nan 8.300 nan 0.000 0.475 108 R N 0.102 120.661 120.500 0.099 0.000 2.096 108 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 108 R C 2.179 178.442 176.300 -0.062 0.000 1.127 108 R CA 1.793 57.898 56.100 0.009 0.000 0.968 108 R CB -0.545 29.826 30.300 0.118 0.000 0.861 108 R HN 0.428 nan 8.270 nan 0.000 0.440 109 E N 0.559 120.728 120.200 -0.051 0.000 2.077 109 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 109 E C 1.873 178.409 176.600 -0.108 0.000 0.989 109 E CA 1.189 57.557 56.400 -0.054 0.000 0.800 109 E CB 0.135 29.814 29.700 -0.034 0.000 0.746 109 E HN 0.265 nan 8.360 nan 0.000 0.452 110 K N 0.196 120.474 120.400 -0.203 0.000 2.155 110 K HA -0.100 4.219 4.320 -0.000 0.000 0.203 110 K C 2.158 178.608 176.600 -0.251 0.000 1.052 110 K CA 0.554 56.698 56.287 -0.238 0.000 0.948 110 K CB -0.058 32.243 32.500 -0.332 0.000 0.728 110 K HN 0.071 nan 8.250 nan 0.000 0.448 111 I N 1.480 121.817 120.570 -0.388 0.000 2.315 111 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 111 I C 2.105 178.207 176.117 -0.024 0.000 1.117 111 I CA 0.966 62.111 61.300 -0.259 0.000 1.404 111 I CB -0.207 37.557 38.000 -0.393 0.000 1.071 111 I HN 0.077 nan 8.210 nan 0.000 0.419 112 A N 0.418 123.215 122.820 -0.038 0.000 1.883 112 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 112 A C 2.505 180.100 177.584 0.018 0.000 1.186 112 A CA 1.987 54.033 52.037 0.015 0.000 0.624 112 A CB -1.348 17.660 19.000 0.014 0.000 0.822 112 A HN 0.506 nan 8.150 nan 0.000 0.444 113 A N -1.439 121.385 122.820 0.007 0.000 1.933 113 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 113 A C 2.061 179.669 177.584 0.041 0.000 1.175 113 A CA 1.611 53.655 52.037 0.012 0.000 0.628 113 A CB -0.682 18.319 19.000 0.001 0.000 0.814 113 A HN 0.716 nan 8.150 nan 0.000 0.444 114 F N 1.787 121.685 119.950 -0.087 0.000 2.146 114 F HA -0.164 4.362 4.527 -0.000 0.000 0.298 114 F C 2.380 178.153 175.800 -0.045 0.000 1.096 114 F CA 1.971 59.926 58.000 -0.075 0.000 1.275 114 F CB -0.295 38.641 39.000 -0.107 0.000 1.008 114 F HN 0.519 nan 8.300 nan 0.000 0.480 115 E N -0.475 119.705 120.200 -0.033 0.000 2.150 115 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 115 E C 2.039 178.548 176.600 -0.153 0.000 0.985 115 E CA 1.172 57.497 56.400 -0.125 0.000 0.814 115 E CB -0.856 28.863 29.700 0.033 0.000 0.752 115 E HN 0.459 nan 8.360 nan 0.000 0.466 116 E N 1.914 122.057 120.200 -0.095 0.000 2.038 116 E HA -0.308 4.041 4.350 -0.000 0.000 0.195 116 E C 2.162 178.689 176.600 -0.123 0.000 1.000 116 E CA 1.919 58.271 56.400 -0.079 0.000 0.803 116 E CB -0.204 29.469 29.700 -0.046 0.000 0.750 116 E HN 0.531 nan 8.360 nan 0.000 0.448 117 Q N -0.459 119.238 119.800 -0.171 0.000 2.050 117 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 117 Q C 2.206 178.063 176.000 -0.239 0.000 0.980 117 Q CA 1.596 57.287 55.803 -0.187 0.000 0.840 117 Q CB -0.020 28.601 28.738 -0.195 0.000 0.898 117 Q HN 0.185 nan 8.270 nan 0.000 0.424 118 Q N 0.783 120.345 119.800 -0.397 0.000 2.061 118 Q HA -0.193 4.146 4.340 -0.000 0.000 0.204 118 Q C 1.508 177.399 176.000 -0.181 0.000 0.984 118 Q CA 2.022 57.613 55.803 -0.352 0.000 0.846 118 Q CB -0.290 28.139 28.738 -0.514 0.000 0.902 118 Q HN 0.733 nan 8.270 nan 0.000 0.421 119 E N -0.227 119.888 120.200 -0.142 0.000 2.403 119 E HA 0.039 4.389 4.350 -0.000 0.000 0.187 119 E C -0.100 176.463 176.600 -0.061 0.000 1.073 119 E CA 0.020 56.373 56.400 -0.079 0.000 0.888 119 E CB 0.073 29.741 29.700 -0.052 0.000 1.035 119 E HN 0.157 nan 8.360 nan 0.000 0.471 120 N N 2.061 120.718 118.700 -0.072 0.000 2.628 120 N HA 0.036 4.775 4.740 -0.000 0.000 0.299 120 N C -1.153 174.326 175.510 -0.051 0.000 1.834 120 N CA -0.065 52.954 53.050 -0.053 0.000 0.871 120 N CB 1.110 39.568 38.487 -0.048 0.000 1.377 120 N HN 0.325 nan 8.380 nan 0.000 0.493 121 Q N 0.235 120.005 119.800 -0.051 0.000 2.347 121 Q HA 0.649 4.988 4.340 -0.000 0.000 0.262 121 Q C -2.218 173.765 176.000 -0.029 0.000 0.980 121 Q CA -1.366 54.411 55.803 -0.043 0.000 0.867 121 Q CB 0.807 29.515 28.738 -0.050 0.000 1.242 121 Q HN -0.056 nan 8.270 nan 0.000 0.453 134 A N 0.976 123.799 122.820 0.005 0.000 1.848 134 A HA 0.345 4.665 4.320 -0.000 0.000 0.241 134 A C 1.117 178.703 177.584 0.003 0.000 1.341 134 A CA 1.591 53.630 52.037 0.002 0.000 0.706 134 A CB -1.773 17.226 19.000 -0.002 0.000 1.189 134 A HN 1.472 nan 8.150 nan 0.000 0.259 135 G N 0.177 108.980 108.800 0.005 0.000 2.341 135 G HA2 0.118 4.078 3.960 -0.000 0.000 0.292 135 G HA3 0.118 4.078 3.960 -0.000 0.000 0.292 135 G C 1.538 176.442 174.900 0.007 0.000 1.021 135 G CA 1.355 46.458 45.100 0.005 0.000 0.905 135 G HN 2.603 nan 8.290 nan 0.000 0.508 136 G N -1.416 107.392 108.800 0.014 0.000 2.606 136 G HA2 0.727 4.686 3.960 -0.000 0.000 0.262 136 G HA3 0.727 4.686 3.960 -0.000 0.000 0.262 136 G C 0.125 175.051 174.900 0.043 0.000 1.394 136 G CA -1.120 43.992 45.100 0.021 0.000 1.044 136 G HN 0.607 nan 8.290 nan 0.000 0.553 137 L N -0.212 121.059 121.223 0.079 0.000 2.344 137 L HA 0.541 4.881 4.340 -0.000 0.000 0.272 137 L C 0.316 177.332 176.870 0.244 0.000 1.035 137 L CA -0.531 54.391 54.840 0.136 0.000 0.807 137 L CB 1.963 44.125 42.059 0.172 0.000 1.237 137 L HN 0.336 nan 8.230 nan 0.000 0.442 138 S N 1.002 116.770 115.700 0.113 0.000 2.621 138 S HA 0.547 5.017 4.470 -0.000 0.000 0.302 138 S C -2.499 171.855 174.600 -0.410 0.000 1.093 138 S CA -1.162 57.036 58.200 -0.004 0.000 1.017 138 S CB 1.837 65.009 63.200 -0.047 0.000 1.077 138 S HN 0.395 nan 8.310 nan 0.000 0.517 139 P HA 0.136 nan 4.420 nan 0.000 0.264 139 P C -2.540 174.425 177.300 -0.559 0.000 1.183 139 P CA -0.821 61.589 63.100 -1.150 0.000 0.763 139 P CB -0.729 30.487 31.700 -0.807 0.000 0.807 140 P HA 0.177 nan 4.420 nan 0.000 0.270 140 P C -2.332 174.843 177.300 -0.209 0.000 1.223 140 P CA -1.273 61.572 63.100 -0.426 0.000 0.785 140 P CB -0.737 30.534 31.700 -0.715 0.000 0.923 141 P HA 0.275 nan 4.420 nan 0.000 0.282 141 P C -2.409 174.975 177.300 0.140 0.000 1.249 141 P CA -1.973 61.126 63.100 -0.002 0.000 0.806 141 P CB -0.417 31.251 31.700 -0.052 0.000 0.984 142 P HA 0.119 nan 4.420 nan 0.000 0.269 142 P C -2.213 174.880 177.300 -0.345 0.000 1.209 142 P CA -1.114 61.918 63.100 -0.114 0.000 0.776 142 P CB -1.000 30.607 31.700 -0.156 0.000 0.876 143 P HA -0.091 nan 4.420 nan 0.000 0.266 143 P C 1.308 178.114 177.300 -0.823 0.000 1.193 143 P CA 0.284 62.842 63.100 -0.903 0.000 0.770 143 P CB 0.293 30.980 31.700 -1.688 0.000 0.836 144 S N 3.051 118.428 115.700 -0.537 0.000 2.374 144 S HA -0.255 4.215 4.470 -0.000 0.000 0.227 144 S C 1.779 176.237 174.600 -0.236 0.000 1.037 144 S CA 1.554 59.574 58.200 -0.301 0.000 1.024 144 S CB -1.569 61.533 63.200 -0.163 0.000 0.861 144 S HN 0.493 nan 8.310 nan 0.000 0.456 145 F N 1.173 121.048 119.950 -0.125 0.000 2.373 145 F HA 0.103 4.629 4.527 -0.001 0.000 0.300 145 F C 2.155 177.885 175.800 -0.116 0.000 1.080 145 F CA -0.573 57.358 58.000 -0.116 0.000 1.417 145 F CB -1.844 37.086 39.000 -0.115 0.000 1.070 145 F HN 0.259 nan 8.300 nan 0.000 0.546 146 c N 0.302 118.903 118.600 0.001 0.000 2.466 146 c HA 0.095 4.665 4.570 -0.000 0.000 0.283 146 c C 1.255 175.361 174.090 0.027 0.000 1.472 146 c CA 1.167 57.526 56.329 0.051 0.000 1.765 146 c CB -1.904 40.499 42.510 -0.178 0.000 1.724 146 c HN 0.650 nan 8.230 nan 0.000 0.560 147 T N -1.228 113.326 114.554 -0.001 0.000 2.993 147 T HA 0.450 4.799 4.350 -0.000 0.000 0.312 147 T C -0.323 174.376 174.700 -0.002 0.000 1.115 147 T CA 0.001 62.100 62.100 -0.001 0.000 1.027 147 T CB 1.133 69.988 68.868 -0.021 0.000 1.116 147 T HN 0.252 nan 8.240 nan 0.000 0.464 148 V N 0.000 119.914 119.914 0.001 0.000 2.409 148 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 148 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 148 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 148 V HN 0.000 nan 8.190 nan 0.000 0.556