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 2qp0_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 M N 1.967 121.561 119.600 -0.011 0.000 3.763 2 M HA 0.252 4.732 4.480 -0.000 0.000 0.183 2 M C 1.323 177.614 176.300 -0.014 0.000 1.544 2 M CA 0.267 55.559 55.300 -0.013 0.000 1.722 2 M CB -1.310 31.283 32.600 -0.012 0.000 1.155 2 M HN 0.607 nan 8.290 nan 0.000 0.528 3 Q N -0.583 119.208 119.800 -0.015 0.000 2.291 3 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 3 Q C 0.091 176.079 176.000 -0.019 0.000 0.976 3 Q CA 0.872 56.666 55.803 -0.015 0.000 0.875 3 Q CB 0.105 28.834 28.738 -0.014 0.000 0.927 3 Q HN 0.490 nan 8.270 nan 0.000 0.450 4 D N -0.246 120.140 120.400 -0.023 0.000 2.420 4 D HA 0.111 4.751 4.640 -0.000 0.000 0.255 4 D C -1.890 174.391 176.300 -0.032 0.000 1.185 4 D CA -2.262 51.720 54.000 -0.030 0.000 0.904 4 D CB 1.437 42.215 40.800 -0.037 0.000 1.102 4 D HN -0.152 nan 8.370 nan 0.000 0.534 5 P HA -0.107 nan 4.420 nan 0.000 0.215 5 P C 1.807 179.083 177.300 -0.040 0.000 1.157 5 P CA 0.316 63.398 63.100 -0.031 0.000 0.859 5 P CB 0.658 32.341 31.700 -0.028 0.000 0.786 6 I N 1.097 121.639 120.570 -0.047 0.000 2.113 6 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 6 I C 2.685 178.766 176.117 -0.060 0.000 1.064 6 I CA 1.725 62.991 61.300 -0.058 0.000 1.320 6 I CB -2.117 35.844 38.000 -0.066 0.000 1.028 6 I HN -0.047 nan 8.210 nan 0.000 0.406 7 A N 0.620 123.404 122.820 -0.059 0.000 1.903 7 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 7 A C 2.236 179.789 177.584 -0.051 0.000 1.191 7 A CA 2.334 54.336 52.037 -0.059 0.000 0.638 7 A CB -0.993 17.974 19.000 -0.054 0.000 0.823 7 A HN 0.559 nan 8.150 nan 0.000 0.451 8 D N -0.714 119.660 120.400 -0.042 0.000 2.133 8 D HA -0.245 4.395 4.640 -0.000 0.000 0.192 8 D C 1.953 178.231 176.300 -0.038 0.000 1.001 8 D CA 2.048 56.027 54.000 -0.035 0.000 0.844 8 D CB -0.231 40.552 40.800 -0.028 0.000 0.944 8 D HN 0.523 nan 8.370 nan 0.000 0.447 9 M N 0.256 119.829 119.600 -0.045 0.000 2.065 9 M HA -0.201 4.279 4.480 -0.000 0.000 0.259 9 M C 2.377 178.643 176.300 -0.056 0.000 1.069 9 M CA 1.362 56.633 55.300 -0.050 0.000 1.110 9 M CB -0.103 32.460 32.600 -0.062 0.000 1.328 9 M HN 0.037 nan 8.290 nan 0.000 0.405 10 L N -0.360 120.824 121.223 -0.066 0.000 1.971 10 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 10 L C 2.691 179.522 176.870 -0.064 0.000 1.072 10 L CA 2.218 57.013 54.840 -0.076 0.000 0.758 10 L CB -2.177 39.832 42.059 -0.083 0.000 0.889 10 L HN 0.489 nan 8.230 nan 0.000 0.433 11 T N -2.007 112.515 114.554 -0.053 0.000 2.684 11 T HA -0.269 4.081 4.350 -0.000 0.000 0.267 11 T C 2.012 176.693 174.700 -0.032 0.000 1.036 11 T CA 1.288 63.363 62.100 -0.042 0.000 1.148 11 T CB -0.490 68.357 68.868 -0.035 0.000 0.863 11 T HN 0.200 nan 8.240 nan 0.000 0.436 12 R N 0.379 120.862 120.500 -0.028 0.000 2.170 12 R HA 0.042 4.382 4.340 -0.000 0.000 0.242 12 R C 2.353 178.643 176.300 -0.016 0.000 1.145 12 R CA 1.217 57.307 56.100 -0.017 0.000 0.984 12 R CB -0.528 29.763 30.300 -0.015 0.000 0.869 12 R HN 0.528 nan 8.270 nan 0.000 0.455 13 I N 0.112 120.663 120.570 -0.032 0.000 2.130 13 I HA -0.284 3.886 4.170 -0.000 0.000 0.234 13 I C 2.625 178.718 176.117 -0.040 0.000 1.067 13 I CA 1.285 62.562 61.300 -0.038 0.000 1.339 13 I CB -0.350 37.611 38.000 -0.064 0.000 1.073 13 I HN 0.166 nan 8.210 nan 0.000 0.405 14 R N 1.344 121.813 120.500 -0.051 0.000 2.103 14 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 14 R C 1.920 178.211 176.300 -0.015 0.000 1.142 14 R CA 2.080 58.154 56.100 -0.044 0.000 0.960 14 R CB -0.759 29.513 30.300 -0.047 0.000 0.858 14 R HN 0.350 nan 8.270 nan 0.000 0.439 15 N N 0.617 119.311 118.700 -0.009 0.000 2.069 15 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 15 N C 1.937 177.462 175.510 0.025 0.000 1.031 15 N CA 1.829 54.882 53.050 0.006 0.000 0.852 15 N CB -0.657 37.831 38.487 0.002 0.000 1.018 15 N HN 0.531 nan 8.380 nan 0.000 0.423 16 G N 1.489 110.306 108.800 0.028 0.000 2.421 16 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 16 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 16 G C 1.446 176.407 174.900 0.101 0.000 1.171 16 G CA 0.398 45.533 45.100 0.059 0.000 0.775 16 G HN 0.265 nan 8.290 nan 0.000 0.543 17 Q N 0.401 120.239 119.800 0.062 0.000 2.197 17 Q HA -0.159 4.181 4.340 -0.000 0.000 0.207 17 Q C 2.934 179.026 176.000 0.152 0.000 0.984 17 Q CA 1.528 57.370 55.803 0.064 0.000 0.869 17 Q CB -0.423 28.263 28.738 -0.086 0.000 0.906 17 Q HN 0.495 nan 8.270 nan 0.000 0.426 18 A N 0.754 123.627 122.820 0.088 0.000 1.897 18 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 18 A C 2.123 179.760 177.584 0.088 0.000 1.181 18 A CA 1.442 53.527 52.037 0.080 0.000 0.620 18 A CB -0.405 18.621 19.000 0.044 0.000 0.821 18 A HN 0.335 nan 8.150 nan 0.000 0.443 19 A N -0.718 122.151 122.820 0.081 0.000 2.259 19 A HA 0.278 4.598 4.320 -0.000 0.000 0.208 19 A C 0.404 178.032 177.584 0.072 0.000 1.201 19 A CA 0.374 52.449 52.037 0.063 0.000 0.824 19 A CB -0.804 18.225 19.000 0.048 0.000 0.838 19 A HN 0.621 nan 8.150 nan 0.000 0.485 20 N N -0.090 118.689 118.700 0.132 0.000 2.537 20 N HA -0.143 4.597 4.740 -0.000 0.000 0.286 20 N C -0.945 174.593 175.510 0.047 0.000 1.245 20 N CA 1.228 54.331 53.050 0.089 0.000 0.704 20 N CB -0.853 37.613 38.487 -0.036 0.000 0.910 20 N HN 0.657 nan 8.380 nan 0.000 0.542 21 K N 0.266 120.769 120.400 0.171 0.000 2.426 21 K HA 0.725 5.044 4.320 -0.000 0.000 0.251 21 K C 0.960 177.666 176.600 0.177 0.000 0.941 21 K CA -0.394 55.962 56.287 0.116 0.000 0.808 21 K CB 1.793 34.356 32.500 0.105 0.000 1.265 21 K HN 0.233 nan 8.250 nan 0.000 0.432 22 A N 2.134 125.013 122.820 0.098 0.000 1.837 22 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 22 A C 0.985 178.667 177.584 0.163 0.000 1.210 22 A CA 2.347 54.456 52.037 0.119 0.000 0.632 22 A CB -0.453 18.586 19.000 0.064 0.000 0.843 22 A HN 0.784 nan 8.150 nan 0.000 0.448 23 A N -2.655 120.233 122.820 0.113 0.000 3.120 23 A HA 0.736 5.056 4.320 -0.000 0.000 0.213 23 A C -0.558 177.076 177.584 0.082 0.000 1.202 23 A CA 0.223 52.321 52.037 0.102 0.000 0.876 23 A CB 0.652 19.704 19.000 0.086 0.000 1.456 23 A HN 1.677 nan 8.150 nan 0.000 0.530 24 V N -0.657 119.296 119.914 0.066 0.000 2.924 24 V HA 0.590 4.710 4.120 -0.000 0.000 0.300 24 V C -1.048 175.070 176.094 0.041 0.000 1.227 24 V CA -0.120 62.209 62.300 0.048 0.000 0.954 24 V CB 1.966 33.812 31.823 0.038 0.000 1.055 24 V HN 1.052 nan 8.190 nan 0.000 0.429 25 T N 7.934 122.507 114.554 0.032 0.000 2.929 25 T HA 0.873 5.223 4.350 -0.000 0.000 0.284 25 T C -0.304 174.406 174.700 0.017 0.000 1.014 25 T CA -0.272 61.844 62.100 0.027 0.000 1.051 25 T CB 1.213 70.096 68.868 0.025 0.000 1.028 25 T HN 1.313 nan 8.240 nan 0.000 0.485 26 M N 0.536 120.145 119.600 0.015 0.000 2.635 26 M HA 0.359 4.839 4.480 -0.000 0.000 0.283 26 M C -3.324 172.979 176.300 0.005 0.000 1.014 26 M CA -1.694 53.609 55.300 0.005 0.000 0.850 26 M CB 1.778 34.376 32.600 -0.003 0.000 1.798 26 M HN 0.211 nan 8.290 nan 0.000 0.552 27 P HA 0.136 nan 4.420 nan 0.000 0.269 27 P C -0.237 177.060 177.300 -0.005 0.000 1.252 27 P CA 0.307 63.408 63.100 0.002 0.000 0.780 27 P CB 0.832 32.532 31.700 0.000 0.000 0.829 28 S N 2.883 118.582 115.700 -0.001 0.000 2.624 28 S HA 0.587 5.057 4.470 -0.000 0.000 0.263 28 S C 0.285 174.878 174.600 -0.011 0.000 1.287 28 S CA -0.376 57.818 58.200 -0.011 0.000 0.990 28 S CB 0.465 63.663 63.200 -0.004 0.000 0.950 28 S HN 0.638 nan 8.310 nan 0.000 0.561 29 S N -0.406 115.282 115.700 -0.020 0.000 2.596 29 S HA 0.457 4.927 4.470 -0.000 0.000 0.270 29 S C 0.456 175.045 174.600 -0.019 0.000 1.155 29 S CA -0.926 57.265 58.200 -0.015 0.000 0.827 29 S CB 1.417 64.606 63.200 -0.018 0.000 1.130 29 S HN 0.827 nan 8.310 nan 0.000 0.467 30 K N -0.486 119.908 120.400 -0.011 0.000 2.049 30 K HA -0.216 4.104 4.320 -0.000 0.000 0.219 30 K C 1.825 178.413 176.600 -0.020 0.000 1.056 30 K CA 2.180 58.462 56.287 -0.009 0.000 0.946 30 K CB -0.501 31.997 32.500 -0.003 0.000 0.723 30 K HN 0.541 nan 8.250 nan 0.000 0.453 31 L N 1.571 122.779 121.223 -0.025 0.000 2.027 31 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 31 L C 1.953 178.789 176.870 -0.057 0.000 1.074 31 L CA 1.770 56.589 54.840 -0.035 0.000 0.745 31 L CB -0.418 41.621 42.059 -0.032 0.000 0.898 31 L HN 0.122 nan 8.230 nan 0.000 0.433 32 K N -1.074 119.289 120.400 -0.061 0.000 2.189 32 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 32 K C 1.848 178.368 176.600 -0.134 0.000 1.046 32 K CA 1.753 57.989 56.287 -0.086 0.000 0.928 32 K CB -0.446 32.012 32.500 -0.070 0.000 0.720 32 K HN 0.291 nan 8.250 nan 0.000 0.458 33 V N 1.018 120.860 119.914 -0.120 0.000 2.221 33 V HA -0.245 3.875 4.120 -0.000 0.000 0.242 33 V C 2.372 178.351 176.094 -0.191 0.000 1.041 33 V CA 1.997 64.192 62.300 -0.174 0.000 0.995 33 V CB -0.900 30.884 31.823 -0.065 0.000 0.635 33 V HN 0.373 nan 8.190 nan 0.000 0.448 34 A N 0.105 122.870 122.820 -0.091 0.000 1.927 34 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 34 A C 2.160 179.696 177.584 -0.080 0.000 1.185 34 A CA 2.517 54.520 52.037 -0.058 0.000 0.639 34 A CB -0.769 18.215 19.000 -0.026 0.000 0.820 34 A HN 0.571 nan 8.150 nan 0.000 0.451 35 I N -0.495 120.016 120.570 -0.098 0.000 2.202 35 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 35 I C 2.971 179.009 176.117 -0.131 0.000 1.091 35 I CA 1.108 62.354 61.300 -0.091 0.000 1.368 35 I CB -0.484 37.463 38.000 -0.089 0.000 1.058 35 I HN 0.338 nan 8.210 nan 0.000 0.410 36 A N 0.777 123.452 122.820 -0.242 0.000 1.940 36 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 36 A C 2.184 179.535 177.584 -0.389 0.000 1.176 36 A CA 2.196 54.011 52.037 -0.369 0.000 0.631 36 A CB -1.157 17.468 19.000 -0.624 0.000 0.814 36 A HN 0.590 nan 8.150 nan 0.000 0.446 37 N N 0.105 118.582 118.700 -0.372 0.000 2.036 37 N HA -0.173 4.567 4.740 -0.000 0.000 0.195 37 N C 1.684 177.243 175.510 0.081 0.000 1.037 37 N CA 2.097 55.135 53.050 -0.021 0.000 0.855 37 N CB -0.176 38.353 38.487 0.069 0.000 1.033 37 N HN 0.235 nan 8.380 nan 0.000 0.423 38 V N 2.129 122.061 119.914 0.031 0.000 2.392 38 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 38 V C 2.412 178.575 176.094 0.116 0.000 1.059 38 V CA 1.337 63.676 62.300 0.065 0.000 1.051 38 V CB -0.590 31.261 31.823 0.047 0.000 0.658 38 V HN 0.362 nan 8.190 nan 0.000 0.455 39 L N -0.049 121.242 121.223 0.113 0.000 2.191 39 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 39 L C 2.495 179.501 176.870 0.226 0.000 1.103 39 L CA 2.024 56.998 54.840 0.224 0.000 0.769 39 L CB -0.677 41.446 42.059 0.108 0.000 0.908 39 L HN 0.401 nan 8.230 nan 0.000 0.438 40 K N 0.421 120.930 120.400 0.180 0.000 2.063 40 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 40 K C 1.827 178.478 176.600 0.086 0.000 1.039 40 K CA 0.640 57.033 56.287 0.177 0.000 0.957 40 K CB 0.059 32.758 32.500 0.332 0.000 0.764 40 K HN 0.106 nan 8.250 nan 0.000 0.447 41 E N 0.761 121.018 120.200 0.096 0.000 2.396 41 E HA -0.176 4.174 4.350 -0.000 0.000 0.200 41 E C 1.197 177.789 176.600 -0.013 0.000 1.023 41 E CA 0.831 57.256 56.400 0.042 0.000 0.857 41 E CB 0.174 29.908 29.700 0.056 0.000 0.775 41 E HN 0.377 nan 8.360 nan 0.000 0.525 42 E N -0.484 119.696 120.200 -0.034 0.000 2.489 42 E HA 0.126 4.476 4.350 -0.000 0.000 0.204 42 E C 0.461 176.817 176.600 -0.406 0.000 1.006 42 E CA 0.285 56.598 56.400 -0.146 0.000 0.936 42 E CB 1.068 30.746 29.700 -0.038 0.000 1.002 42 E HN 0.249 nan 8.360 nan 0.000 0.488 43 G N 1.209 109.802 108.800 -0.344 0.000 2.956 43 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.263 43 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.263 43 G C -0.050 174.424 174.900 -0.710 0.000 1.090 43 G CA -0.048 44.784 45.100 -0.447 0.000 1.185 43 G HN 0.171 nan 8.290 nan 0.000 0.566 44 F N -0.700 119.236 119.950 -0.023 0.000 2.953 44 F HA 0.325 4.852 4.527 0.000 0.000 0.382 44 F C 0.987 176.767 175.800 -0.033 0.000 0.965 44 F CA 0.149 58.124 58.000 -0.040 0.000 1.081 44 F CB 0.328 39.305 39.000 -0.038 0.000 1.132 44 F HN 0.543 nan 8.300 nan 0.000 0.567 45 I N -3.525 117.141 120.570 0.161 0.000 2.752 45 I HA 0.448 4.618 4.170 -0.000 0.000 0.295 45 I C 0.876 177.061 176.117 0.113 0.000 1.219 45 I CA -0.773 60.605 61.300 0.130 0.000 1.030 45 I CB 2.219 40.313 38.000 0.157 0.000 1.259 45 I HN -0.223 nan 8.210 nan 0.000 0.423 46 E N 2.415 122.676 120.200 0.101 0.000 2.007 46 E HA -0.153 4.197 4.350 -0.000 0.000 0.203 46 E C -0.097 176.541 176.600 0.063 0.000 1.020 46 E CA 1.985 58.429 56.400 0.074 0.000 0.845 46 E CB 0.234 29.980 29.700 0.076 0.000 0.779 46 E HN 0.797 nan 8.360 nan 0.000 0.466 47 D N -2.785 117.659 120.400 0.075 0.000 3.057 47 D HA 0.382 5.022 4.640 -0.000 0.000 0.328 47 D C -1.039 175.347 176.300 0.144 0.000 1.317 47 D CA -0.313 53.684 54.000 -0.005 0.000 0.973 47 D CB 1.211 41.936 40.800 -0.126 0.000 1.424 47 D HN 0.072 nan 8.370 nan 0.000 0.569 48 F N -1.070 118.893 119.950 0.022 0.000 2.744 48 F HA 0.684 5.211 4.527 -0.000 0.000 0.311 48 F C -1.289 174.521 175.800 0.017 0.000 1.144 48 F CA -1.026 56.987 58.000 0.021 0.000 0.938 48 F CB 1.376 40.389 39.000 0.020 0.000 1.292 48 F HN 0.142 nan 8.300 nan 0.000 0.444 49 K N 0.628 121.170 120.400 0.237 0.000 2.509 49 K HA 0.802 5.122 4.320 -0.000 0.000 0.266 49 K C -2.272 174.428 176.600 0.166 0.000 0.987 49 K CA -0.898 55.471 56.287 0.137 0.000 0.868 49 K CB 2.555 35.087 32.500 0.052 0.000 1.421 49 K HN 1.026 nan 8.250 nan 0.000 0.444 50 V N 2.720 122.704 119.914 0.117 0.000 2.383 50 V HA 0.362 4.482 4.120 -0.000 0.000 0.264 50 V C -0.729 175.399 176.094 0.056 0.000 1.001 50 V CA -0.451 61.903 62.300 0.090 0.000 0.828 50 V CB 0.661 32.540 31.823 0.094 0.000 1.069 50 V HN 0.838 nan 8.190 nan 0.000 0.451 51 E N 3.975 124.202 120.200 0.046 0.000 2.392 51 E HA 0.507 4.857 4.350 -0.000 0.000 0.256 51 E C 0.322 176.938 176.600 0.027 0.000 1.145 51 E CA 0.836 57.255 56.400 0.032 0.000 0.929 51 E CB 1.541 31.258 29.700 0.029 0.000 0.998 51 E HN 1.460 nan 8.360 nan 0.000 0.442 52 G N 3.291 112.103 108.800 0.021 0.000 3.285 52 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.685 52 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.685 52 G C 0.124 175.035 174.900 0.018 0.000 0.938 52 G CA 0.008 45.119 45.100 0.018 0.000 0.778 52 G HN 0.653 nan 8.290 nan 0.000 0.515 53 D N 0.931 121.340 120.400 0.015 0.000 2.197 53 D HA -0.057 4.583 4.640 -0.000 0.000 0.212 53 D C 2.410 178.717 176.300 0.012 0.000 0.963 53 D CA 1.572 55.580 54.000 0.014 0.000 0.864 53 D CB 0.114 40.921 40.800 0.012 0.000 1.009 53 D HN 0.566 nan 8.370 nan 0.000 0.479 54 T N 0.397 114.957 114.554 0.010 0.000 2.770 54 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 54 T C 0.542 175.247 174.700 0.009 0.000 1.039 54 T CA 0.833 62.938 62.100 0.009 0.000 1.142 54 T CB 0.153 69.025 68.868 0.008 0.000 0.868 54 T HN -0.055 nan 8.240 nan 0.000 0.435 55 K N 3.052 123.458 120.400 0.010 0.000 2.527 55 K HA 0.375 4.695 4.320 -0.000 0.000 0.240 55 K C -2.898 173.709 176.600 0.013 0.000 0.989 55 K CA -2.089 54.204 56.287 0.010 0.000 0.985 55 K CB 2.026 34.531 32.500 0.008 0.000 1.221 55 K HN 0.276 nan 8.250 nan 0.000 0.458 56 P HA 0.101 nan 4.420 nan 0.000 0.271 56 P C -0.630 176.681 177.300 0.019 0.000 1.220 56 P CA 0.036 63.147 63.100 0.019 0.000 0.768 56 P CB 1.261 32.973 31.700 0.019 0.000 0.848 57 E N 2.245 122.460 120.200 0.025 0.000 2.950 57 E HA 0.694 5.044 4.350 -0.000 0.000 0.234 57 E C -0.680 175.942 176.600 0.037 0.000 0.936 57 E CA -0.804 55.612 56.400 0.026 0.000 1.114 57 E CB 0.530 30.246 29.700 0.028 0.000 1.555 57 E HN 0.312 nan 8.360 nan 0.000 0.488 58 L N 0.884 122.133 121.223 0.043 0.000 2.727 58 L HA 0.235 4.575 4.340 -0.000 0.000 0.255 58 L C -1.232 175.684 176.870 0.077 0.000 0.983 58 L CA -0.036 54.842 54.840 0.063 0.000 0.945 58 L CB 1.075 43.151 42.059 0.028 0.000 1.242 58 L HN 0.439 nan 8.230 nan 0.000 0.449 59 E N 3.493 123.754 120.200 0.101 0.000 2.860 59 E HA 0.052 4.402 4.350 -0.000 0.000 0.318 59 E C -0.265 176.416 176.600 0.136 0.000 1.481 59 E CA -0.206 56.252 56.400 0.096 0.000 1.613 59 E CB 0.090 29.837 29.700 0.079 0.000 1.279 59 E HN 0.272 nan 8.360 nan 0.000 0.489 60 L N 2.167 123.466 121.223 0.126 0.000 2.530 60 L HA 0.026 4.366 4.340 -0.000 0.000 0.273 60 L C -0.130 176.814 176.870 0.123 0.000 1.141 60 L CA 0.520 55.446 54.840 0.143 0.000 0.905 60 L CB 0.255 42.354 42.059 0.066 0.000 1.202 60 L HN 0.120 nan 8.230 nan 0.000 0.473 61 T N 5.282 119.923 114.554 0.146 0.000 2.794 61 T HA 0.378 4.728 4.350 -0.000 0.000 0.296 61 T C 0.079 174.850 174.700 0.119 0.000 0.949 61 T CA -0.732 61.442 62.100 0.124 0.000 1.101 61 T CB 0.664 69.599 68.868 0.112 0.000 0.905 61 T HN 0.221 nan 8.240 nan 0.000 0.516 62 L N 3.079 124.378 121.223 0.127 0.000 2.371 62 L HA 0.428 4.768 4.340 -0.000 0.000 0.272 62 L C 0.495 177.426 176.870 0.102 0.000 1.124 62 L CA 0.227 55.112 54.840 0.076 0.000 0.816 62 L CB 0.721 42.835 42.059 0.092 0.000 1.129 62 L HN 0.584 nan 8.230 nan 0.000 0.448 63 K N 2.098 122.465 120.400 -0.055 0.000 2.203 63 K HA 0.538 4.858 4.320 -0.000 0.000 0.251 63 K C -1.583 174.911 176.600 -0.177 0.000 0.944 63 K CA -0.530 55.776 56.287 0.032 0.000 0.829 63 K CB 1.237 33.770 32.500 0.056 0.000 1.125 63 K HN 0.373 nan 8.250 nan 0.000 0.430 64 Y N 1.267 121.639 120.300 0.120 0.000 2.669 64 Y HA 0.404 4.954 4.550 -0.000 0.000 0.335 64 Y C -0.116 175.927 175.900 0.238 0.000 1.116 64 Y CA -0.831 57.358 58.100 0.149 0.000 1.081 64 Y CB 0.944 39.469 38.460 0.107 0.000 1.297 64 Y HN 0.590 nan 8.280 nan 0.000 0.484 65 F N -0.039 120.033 119.950 0.204 0.000 2.041 65 F HA 0.373 4.900 4.527 -0.000 0.000 0.209 65 F C 0.990 176.848 175.800 0.097 0.000 1.271 65 F CA -0.014 58.055 58.000 0.115 0.000 1.276 65 F CB -0.358 38.689 39.000 0.077 0.000 1.887 65 F HN 0.491 nan 8.300 nan 0.000 0.164 66 Q N 0.229 119.843 119.800 -0.311 0.000 2.441 66 Q HA 0.244 4.584 4.340 -0.000 0.000 0.598 66 Q C 1.380 177.332 176.000 -0.081 0.000 1.053 66 Q CA 1.481 57.073 55.803 -0.350 0.000 0.613 66 Q CB -1.092 27.423 28.738 -0.372 0.000 4.283 66 Q HN 0.658 nan 8.270 nan 0.000 0.280 67 G N -0.568 108.202 108.800 -0.049 0.000 3.262 67 G HA2 0.169 4.129 3.960 -0.000 0.000 0.228 67 G HA3 0.169 4.129 3.960 -0.000 0.000 0.228 67 G C -0.099 174.836 174.900 0.058 0.000 1.197 67 G CA 0.124 45.223 45.100 -0.001 0.000 0.819 67 G HN 0.044 nan 8.290 nan 0.000 0.531 68 K N -0.759 119.709 120.400 0.114 0.000 2.466 68 K HA 0.731 5.051 4.320 -0.000 0.000 0.260 68 K C -0.594 176.169 176.600 0.272 0.000 1.011 68 K CA -0.615 55.773 56.287 0.167 0.000 0.871 68 K CB 1.652 34.231 32.500 0.131 0.000 1.404 68 K HN -0.011 nan 8.250 nan 0.000 0.450 69 A N 1.153 124.116 122.820 0.238 0.000 2.316 69 A HA 0.334 4.654 4.320 -0.000 0.000 0.284 69 A C 0.844 178.456 177.584 0.046 0.000 1.115 69 A CA -0.447 51.653 52.037 0.105 0.000 0.812 69 A CB 0.641 19.591 19.000 -0.084 0.000 1.064 69 A HN 0.482 nan 8.150 nan 0.000 0.489 70 V N 2.073 121.980 119.914 -0.011 0.000 2.255 70 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 70 V C 1.286 177.435 176.094 0.092 0.000 1.051 70 V CA 1.805 64.149 62.300 0.073 0.000 1.018 70 V CB -0.639 31.230 31.823 0.077 0.000 0.641 70 V HN 0.594 nan 8.190 nan 0.000 0.445 71 V N 3.514 123.429 119.914 0.001 0.000 2.356 71 V HA -0.025 4.095 4.120 -0.000 0.000 0.244 71 V C 1.825 177.886 176.094 -0.055 0.000 1.120 71 V CA 0.429 62.686 62.300 -0.072 0.000 1.181 71 V CB -0.565 31.165 31.823 -0.154 0.000 1.244 71 V HN 0.717 nan 8.190 nan 0.000 0.487 72 E N 2.224 122.416 120.200 -0.012 0.000 2.150 72 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 72 E C 0.828 177.413 176.600 -0.025 0.000 0.985 72 E CA 0.830 57.231 56.400 0.003 0.000 0.814 72 E CB 0.385 30.104 29.700 0.032 0.000 0.752 72 E HN 0.557 nan 8.360 nan 0.000 0.466 73 S N -0.502 115.159 115.700 -0.065 0.000 2.579 73 S HA 0.503 4.973 4.470 -0.000 0.000 0.290 73 S C -1.816 172.719 174.600 -0.108 0.000 1.123 73 S CA -0.837 57.324 58.200 -0.065 0.000 0.894 73 S CB 1.142 64.324 63.200 -0.029 0.000 1.095 73 S HN 0.336 nan 8.310 nan 0.000 0.450 74 I N 3.153 123.664 120.570 -0.099 0.000 2.611 74 I HA 0.563 4.733 4.170 -0.000 0.000 0.287 74 I C -1.910 174.157 176.117 -0.083 0.000 1.184 74 I CA -0.180 61.052 61.300 -0.114 0.000 1.054 74 I CB 1.693 39.589 38.000 -0.173 0.000 1.257 74 I HN 0.660 nan 8.210 nan 0.000 0.435 75 Q N 4.399 124.156 119.800 -0.072 0.000 2.433 75 Q HA 0.577 4.917 4.340 -0.000 0.000 0.279 75 Q C -0.888 175.029 176.000 -0.137 0.000 1.105 75 Q CA -0.717 55.034 55.803 -0.088 0.000 0.815 75 Q CB 1.957 30.654 28.738 -0.069 0.000 1.403 75 Q HN 0.600 nan 8.270 nan 0.000 0.435 76 R N 0.235 120.651 120.500 -0.140 0.000 2.582 76 R HA 0.423 4.763 4.340 -0.000 0.000 0.271 76 R C -0.464 175.687 176.300 -0.248 0.000 1.078 76 R CA 0.285 56.282 56.100 -0.171 0.000 1.127 76 R CB 0.305 30.528 30.300 -0.127 0.000 1.038 76 R HN 0.570 nan 8.270 nan 0.000 0.500 77 V N 0.881 120.614 119.914 -0.301 0.000 3.430 77 V HA 0.137 4.257 4.120 -0.000 0.000 0.211 77 V C 0.672 176.617 176.094 -0.249 0.000 1.173 77 V CA 0.711 62.782 62.300 -0.381 0.000 1.310 77 V CB -0.069 31.380 31.823 -0.623 0.000 1.361 77 V HN 0.781 nan 8.190 nan 0.000 0.512 78 S N 2.278 117.838 115.700 -0.234 0.000 3.593 78 S HA 0.091 4.561 4.470 -0.000 0.000 0.224 78 S C 0.746 175.250 174.600 -0.159 0.000 1.333 78 S CA -0.452 57.624 58.200 -0.206 0.000 1.164 78 S CB -1.164 61.877 63.200 -0.265 0.000 1.281 78 S HN 0.469 nan 8.310 nan 0.000 0.457 79 R N 1.556 121.976 120.500 -0.132 0.000 2.873 79 R HA 0.234 4.574 4.340 -0.000 0.000 0.267 79 R C -2.313 173.943 176.300 -0.073 0.000 1.009 79 R CA -1.069 54.973 56.100 -0.097 0.000 1.152 79 R CB -0.940 29.309 30.300 -0.085 0.000 1.047 79 R HN 0.208 nan 8.270 nan 0.000 0.470 80 P HA -0.014 nan 4.420 nan 0.000 0.273 80 P C 0.372 177.658 177.300 -0.024 0.000 1.250 80 P CA 0.466 63.546 63.100 -0.033 0.000 0.793 80 P CB 0.307 31.991 31.700 -0.027 0.000 1.011 81 G N -0.265 108.530 108.800 -0.009 0.000 2.200 81 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.267 81 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.267 81 G C 0.188 175.085 174.900 -0.004 0.000 0.993 81 G CA 0.466 45.563 45.100 -0.004 0.000 0.701 81 G HN 0.647 nan 8.290 nan 0.000 0.524 82 L N -0.480 120.739 121.223 -0.008 0.000 2.310 82 L HA 0.223 4.563 4.340 -0.000 0.000 0.266 82 L C 0.187 177.041 176.870 -0.026 0.000 1.432 82 L CA -0.538 54.296 54.840 -0.010 0.000 0.696 82 L CB -0.240 41.805 42.059 -0.023 0.000 0.898 82 L HN 0.110 nan 8.230 nan 0.000 0.534 83 R N 1.017 121.517 120.500 0.001 0.000 2.863 83 R HA 0.487 4.827 4.340 -0.000 0.000 0.273 83 R C -0.280 175.967 176.300 -0.088 0.000 1.057 83 R CA -0.015 56.050 56.100 -0.058 0.000 1.191 83 R CB 0.817 31.169 30.300 0.087 0.000 1.104 83 R HN 0.445 nan 8.270 nan 0.000 0.519 84 I N 1.707 122.090 120.570 -0.313 0.000 2.534 84 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 84 I C -1.306 174.577 176.117 -0.389 0.000 1.094 84 I CA -0.582 60.593 61.300 -0.208 0.000 1.055 84 I CB 1.408 39.318 38.000 -0.151 0.000 1.225 84 I HN 0.353 nan 8.210 nan 0.000 0.435 85 Y N 5.519 125.820 120.300 0.001 0.000 2.376 85 Y HA 0.613 5.163 4.550 -0.000 0.000 0.340 85 Y C -0.131 175.777 175.900 0.013 0.000 0.965 85 Y CA -0.963 57.141 58.100 0.006 0.000 1.078 85 Y CB 1.673 40.134 38.460 0.003 0.000 1.193 85 Y HN 0.268 nan 8.280 nan 0.000 0.452 86 K N 2.614 123.099 120.400 0.141 0.000 2.385 86 K HA 0.592 4.912 4.320 -0.000 0.000 0.248 86 K C -0.575 176.074 176.600 0.082 0.000 0.955 86 K CA -1.097 55.247 56.287 0.095 0.000 0.816 86 K CB 2.579 35.120 32.500 0.068 0.000 1.250 86 K HN 0.685 nan 8.250 nan 0.000 0.434 87 R N 0.860 121.396 120.500 0.060 0.000 2.546 87 R HA 0.182 4.522 4.340 -0.000 0.000 0.266 87 R C 1.617 177.938 176.300 0.036 0.000 1.086 87 R CA -0.490 55.637 56.100 0.045 0.000 1.160 87 R CB 0.628 30.948 30.300 0.034 0.000 1.138 87 R HN 0.627 nan 8.270 nan 0.000 0.567 88 K N 0.420 120.837 120.400 0.028 0.000 2.127 88 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 88 K C 0.142 176.753 176.600 0.017 0.000 1.047 88 K CA 2.363 58.663 56.287 0.022 0.000 0.927 88 K CB -0.243 32.268 32.500 0.017 0.000 0.716 88 K HN 0.693 nan 8.250 nan 0.000 0.450 89 D N -0.350 120.060 120.400 0.017 0.000 2.460 89 D HA 0.057 4.697 4.640 -0.000 0.000 0.229 89 D C 0.977 177.287 176.300 0.016 0.000 1.170 89 D CA -0.166 53.842 54.000 0.013 0.000 0.827 89 D CB 1.027 41.833 40.800 0.011 0.000 0.973 89 D HN 0.374 nan 8.370 nan 0.000 0.496 90 E N -0.211 120.002 120.200 0.022 0.000 2.467 90 E HA 0.225 4.575 4.350 -0.000 0.000 0.213 90 E C 0.209 176.825 176.600 0.027 0.000 0.823 90 E CA -0.174 56.242 56.400 0.027 0.000 1.233 90 E CB 0.237 29.960 29.700 0.038 0.000 1.233 90 E HN 0.237 nan 8.360 nan 0.000 0.585 91 L N 4.642 125.880 121.223 0.026 0.000 2.667 91 L HA 0.051 4.391 4.340 -0.000 0.000 0.278 91 L C -1.690 175.179 176.870 -0.001 0.000 1.217 91 L CA -0.808 54.045 54.840 0.022 0.000 0.935 91 L CB -0.526 41.544 42.059 0.018 0.000 1.193 91 L HN 0.174 nan 8.230 nan 0.000 0.493 92 P HA 0.167 nan 4.420 nan 0.000 0.275 92 P C -1.008 176.215 177.300 -0.127 0.000 1.266 92 P CA -0.543 62.511 63.100 -0.076 0.000 0.793 92 P CB 0.916 32.552 31.700 -0.106 0.000 1.074 93 K N 0.310 120.617 120.400 -0.155 0.000 2.521 93 K HA 0.328 4.648 4.320 -0.000 0.000 0.248 93 K C -0.818 175.663 176.600 -0.199 0.000 0.978 93 K CA -0.777 55.424 56.287 -0.143 0.000 0.947 93 K CB 1.282 33.733 32.500 -0.083 0.000 1.165 93 K HN 0.142 nan 8.250 nan 0.000 0.445 94 V N 4.821 124.579 119.914 -0.260 0.000 2.509 94 V HA -0.113 4.007 4.120 -0.000 0.000 0.297 94 V C 1.065 177.084 176.094 -0.126 0.000 1.014 94 V CA 0.552 62.692 62.300 -0.268 0.000 1.127 94 V CB 0.023 31.710 31.823 -0.227 0.000 0.925 94 V HN 0.997 nan 8.190 nan 0.000 0.480 95 M N 5.169 124.707 119.600 -0.104 0.000 2.212 95 M HA -0.307 4.173 4.480 -0.000 0.000 0.193 95 M C 0.881 177.156 176.300 -0.041 0.000 0.493 95 M CA 0.851 56.121 55.300 -0.051 0.000 0.427 95 M CB -1.089 31.498 32.600 -0.021 0.000 1.120 95 M HN 1.726 nan 8.290 nan 0.000 0.929 96 A N -1.172 121.616 122.820 -0.053 0.000 2.799 96 A HA -0.083 4.237 4.320 -0.000 0.000 0.274 96 A C 2.105 179.668 177.584 -0.035 0.000 1.393 96 A CA 2.328 54.341 52.037 -0.040 0.000 0.909 96 A CB -2.294 16.690 19.000 -0.026 0.000 1.012 96 A HN 2.430 nan 8.150 nan 0.000 0.653 97 G N -2.946 105.830 108.800 -0.040 0.000 2.352 97 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.204 97 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.204 97 G C 0.697 175.588 174.900 -0.014 0.000 1.004 97 G CA 0.297 45.380 45.100 -0.028 0.000 0.648 97 G HN 1.089 nan 8.290 nan 0.000 0.491 98 L N 1.642 122.859 121.223 -0.009 0.000 2.622 98 L HA 0.390 4.730 4.340 -0.000 0.000 0.233 98 L C 1.539 178.434 176.870 0.041 0.000 1.156 98 L CA 0.787 55.631 54.840 0.007 0.000 0.866 98 L CB -0.529 41.534 42.059 0.007 0.000 0.980 98 L HN 0.475 nan 8.230 nan 0.000 0.448 99 G N 0.241 109.061 108.800 0.034 0.000 2.816 99 G HA2 0.701 4.661 3.960 -0.000 0.000 0.288 99 G HA3 0.701 4.661 3.960 -0.000 0.000 0.288 99 G C -1.131 173.815 174.900 0.076 0.000 1.334 99 G CA -0.560 44.587 45.100 0.078 0.000 0.978 99 G HN 0.056 nan 8.290 nan 0.000 0.493 100 I N -2.989 117.646 120.570 0.110 0.000 2.689 100 I HA 0.860 5.030 4.170 -0.000 0.000 0.299 100 I C -0.352 175.798 176.117 0.054 0.000 1.059 100 I CA -1.417 59.943 61.300 0.099 0.000 1.055 100 I CB 2.668 40.800 38.000 0.221 0.000 1.243 100 I HN 0.629 nan 8.210 nan 0.000 0.425 101 A N 5.638 128.485 122.820 0.046 0.000 2.431 101 A HA 0.624 4.944 4.320 -0.000 0.000 0.318 101 A C -0.448 177.198 177.584 0.105 0.000 1.330 101 A CA -0.592 51.509 52.037 0.107 0.000 0.804 101 A CB 0.511 19.521 19.000 0.016 0.000 1.135 101 A HN 0.582 nan 8.150 nan 0.000 0.483 102 V N 2.754 122.725 119.914 0.096 0.000 2.458 102 V HA 0.176 4.296 4.120 -0.000 0.000 0.287 102 V C 0.188 176.304 176.094 0.037 0.000 1.009 102 V CA 0.337 62.667 62.300 0.049 0.000 1.091 102 V CB 0.463 32.296 31.823 0.017 0.000 0.960 102 V HN 0.531 nan 8.190 nan 0.000 0.476 103 V N 4.174 124.105 119.914 0.028 0.000 2.588 103 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 103 V C 0.065 176.163 176.094 0.007 0.000 1.042 103 V CA -0.446 61.863 62.300 0.015 0.000 0.877 103 V CB 2.259 34.100 31.823 0.030 0.000 0.996 103 V HN 0.835 nan 8.190 nan 0.000 0.425 104 S N 3.572 119.269 115.700 -0.005 0.000 2.430 104 S HA 0.590 5.060 4.470 -0.000 0.000 0.289 104 S C 0.104 174.719 174.600 0.025 0.000 1.143 104 S CA -0.117 58.086 58.200 0.004 0.000 1.067 104 S CB 0.385 63.581 63.200 -0.007 0.000 0.964 104 S HN 1.060 nan 8.310 nan 0.000 0.485 105 T N 1.464 116.035 114.554 0.028 0.000 2.938 105 T HA 0.440 4.790 4.350 -0.000 0.000 0.285 105 T C 1.007 175.727 174.700 0.034 0.000 1.028 105 T CA -0.616 61.506 62.100 0.037 0.000 1.005 105 T CB 1.203 70.089 68.868 0.031 0.000 1.157 105 T HN 0.379 nan 8.240 nan 0.000 0.550 106 S N -0.517 115.203 115.700 0.034 0.000 2.595 106 S HA 0.049 4.519 4.470 -0.000 0.000 0.235 106 S C 1.182 175.794 174.600 0.021 0.000 0.974 106 S CA 0.363 58.579 58.200 0.028 0.000 0.942 106 S CB -0.581 62.634 63.200 0.025 0.000 0.766 106 S HN 0.543 nan 8.310 nan 0.000 0.536 107 K N 0.480 120.892 120.400 0.021 0.000 2.374 107 K HA 0.388 4.708 4.320 -0.000 0.000 0.202 107 K C 0.737 177.348 176.600 0.017 0.000 1.040 107 K CA 0.520 56.817 56.287 0.018 0.000 1.085 107 K CB 0.938 33.448 32.500 0.017 0.000 0.873 107 K HN 0.371 nan 8.250 nan 0.000 0.539 108 G N -0.263 108.549 108.800 0.018 0.000 2.351 108 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.353 108 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.353 108 G C -1.582 173.327 174.900 0.016 0.000 1.358 108 G CA -0.920 44.190 45.100 0.017 0.000 0.995 108 G HN -0.193 nan 8.290 nan 0.000 0.611 109 V N 1.648 121.569 119.914 0.012 0.000 2.240 109 V HA 0.519 4.638 4.120 -0.000 0.000 0.265 109 V C 0.405 176.506 176.094 0.012 0.000 1.073 109 V CA 0.049 62.353 62.300 0.007 0.000 0.857 109 V CB -0.129 31.692 31.823 -0.004 0.000 1.114 109 V HN 0.715 nan 8.190 nan 0.000 0.469 110 M N 2.038 121.649 119.600 0.018 0.000 2.517 110 M HA 0.679 5.159 4.480 -0.000 0.000 0.248 110 M C 0.703 177.020 176.300 0.029 0.000 0.923 110 M CA -0.552 54.762 55.300 0.024 0.000 1.314 110 M CB 0.182 32.795 32.600 0.022 0.000 1.392 110 M HN 0.364 nan 8.290 nan 0.000 0.711 111 T N -1.680 112.893 114.554 0.032 0.000 2.862 111 T HA 0.292 4.642 4.350 -0.000 0.000 0.276 111 T C 0.667 175.384 174.700 0.029 0.000 0.974 111 T CA -0.185 61.937 62.100 0.038 0.000 0.966 111 T CB 0.461 69.353 68.868 0.041 0.000 1.072 111 T HN 0.729 nan 8.240 nan 0.000 0.538 112 D N 0.546 120.962 120.400 0.026 0.000 2.078 112 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 112 D C 1.943 178.248 176.300 0.008 0.000 0.990 112 D CA 0.773 54.783 54.000 0.016 0.000 0.827 112 D CB -0.426 40.373 40.800 -0.002 0.000 0.975 112 D HN 0.508 nan 8.370 nan 0.000 0.451 113 R N 1.683 122.185 120.500 0.003 0.000 2.115 113 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 113 R C 2.417 178.720 176.300 0.004 0.000 1.133 113 R CA 2.145 58.245 56.100 0.000 0.000 0.935 113 R CB -0.953 29.345 30.300 -0.003 0.000 0.853 113 R HN 0.273 nan 8.270 nan 0.000 0.433 114 A N 0.627 123.452 122.820 0.008 0.000 1.859 114 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 114 A C 2.469 180.060 177.584 0.011 0.000 1.198 114 A CA 2.534 54.576 52.037 0.009 0.000 0.629 114 A CB -1.046 17.961 19.000 0.012 0.000 0.830 114 A HN 0.587 nan 8.150 nan 0.000 0.446 115 A N -0.720 122.109 122.820 0.015 0.000 1.940 115 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 115 A C 2.270 179.863 177.584 0.015 0.000 1.176 115 A CA 1.878 53.925 52.037 0.017 0.000 0.631 115 A CB -0.532 18.481 19.000 0.021 0.000 0.814 115 A HN 0.586 nan 8.150 nan 0.000 0.446 116 R N -0.504 120.003 120.500 0.012 0.000 2.070 116 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 116 R C 2.408 178.712 176.300 0.007 0.000 1.138 116 R CA 1.864 57.970 56.100 0.009 0.000 0.936 116 R CB -0.384 29.919 30.300 0.005 0.000 0.839 116 R HN 0.679 nan 8.270 nan 0.000 0.429 117 Q N -0.340 119.463 119.800 0.005 0.000 2.135 117 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 117 Q C 2.074 178.077 176.000 0.006 0.000 0.981 117 Q CA 1.485 57.290 55.803 0.004 0.000 0.856 117 Q CB -0.144 28.595 28.738 0.002 0.000 0.902 117 Q HN 0.454 nan 8.270 nan 0.000 0.425 118 A N 0.476 123.300 122.820 0.008 0.000 2.076 118 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 118 A C 1.582 179.171 177.584 0.009 0.000 1.160 118 A CA 1.347 53.389 52.037 0.009 0.000 0.653 118 A CB -0.683 18.323 19.000 0.011 0.000 0.801 118 A HN 0.546 nan 8.150 nan 0.000 0.455 119 G N -1.330 107.476 108.800 0.010 0.000 2.165 119 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.226 119 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.226 119 G C -0.105 174.803 174.900 0.013 0.000 1.035 119 G CA 0.262 45.368 45.100 0.010 0.000 0.744 119 G HN 1.697 nan 8.290 nan 0.000 0.501 120 L N -2.561 118.672 121.223 0.017 0.000 2.445 120 L HA 0.959 5.299 4.340 -0.000 0.000 0.262 120 L C 0.338 177.225 176.870 0.028 0.000 0.974 120 L CA -0.602 54.251 54.840 0.021 0.000 0.822 120 L CB 1.634 43.705 42.059 0.021 0.000 1.339 120 L HN 0.379 nan 8.230 nan 0.000 0.409 121 G N 0.322 109.143 108.800 0.035 0.000 2.531 121 G HA2 0.815 4.775 3.960 -0.000 0.000 0.313 121 G HA3 0.815 4.775 3.960 -0.000 0.000 0.313 121 G C -0.452 174.484 174.900 0.060 0.000 1.238 121 G CA -0.385 44.743 45.100 0.047 0.000 0.994 121 G HN 1.187 nan 8.290 nan 0.000 0.493 122 G N -1.444 107.400 108.800 0.074 0.000 2.466 122 G HA2 0.420 4.380 3.960 -0.000 0.000 0.291 122 G HA3 0.420 4.380 3.960 -0.000 0.000 0.291 122 G C -1.165 173.775 174.900 0.066 0.000 1.460 122 G CA -0.745 44.409 45.100 0.090 0.000 0.791 122 G HN 0.630 nan 8.290 nan 0.000 0.505 123 E N 0.376 120.599 120.200 0.037 0.000 2.417 123 E HA 0.155 4.505 4.350 -0.000 0.000 0.261 123 E C 0.538 177.049 176.600 -0.147 0.000 1.000 123 E CA -0.146 56.126 56.400 -0.214 0.000 0.919 123 E CB 0.333 29.788 29.700 -0.409 0.000 0.955 123 E HN 0.307 nan 8.360 nan 0.000 0.455 124 I N 4.091 124.571 120.570 -0.151 0.000 3.327 124 I HA -0.080 4.090 4.170 -0.000 0.000 0.280 124 I C 0.933 176.973 176.117 -0.128 0.000 1.207 124 I CA 0.020 61.273 61.300 -0.079 0.000 1.280 124 I CB 0.314 38.289 38.000 -0.041 0.000 1.417 124 I HN 0.640 nan 8.210 nan 0.000 0.639 125 I N 0.714 121.224 120.570 -0.099 0.000 3.680 125 I HA 0.087 4.257 4.170 -0.000 0.000 0.261 125 I C -0.071 175.950 176.117 -0.160 0.000 1.121 125 I CA 0.584 61.812 61.300 -0.121 0.000 1.429 125 I CB 0.553 38.507 38.000 -0.076 0.000 1.719 125 I HN 0.773 nan 8.210 nan 0.000 0.413 126 C N -1.741 117.491 119.300 -0.113 0.000 3.323 126 C HA 0.591 5.051 4.460 -0.000 0.000 0.324 126 C C -1.253 173.781 174.990 0.074 0.000 1.428 126 C CA -0.889 58.045 59.018 -0.141 0.000 1.368 126 C CB 1.121 28.800 27.740 -0.101 0.000 1.731 126 C HN 0.302 nan 8.230 nan 0.000 0.455 127 Y N 0.985 121.235 120.300 -0.084 0.000 2.553 127 Y HA 0.416 4.966 4.550 -0.000 0.000 0.369 127 Y C 0.461 176.291 175.900 -0.118 0.000 0.964 127 Y CA -1.313 56.740 58.100 -0.078 0.000 1.156 127 Y CB 0.221 38.646 38.460 -0.058 0.000 1.218 127 Y HN 0.559 nan 8.280 nan 0.000 0.630 128 V N 2.289 122.186 119.914 -0.028 0.000 2.441 128 V HA 0.093 4.213 4.120 -0.000 0.000 0.279 128 V C 1.174 177.132 176.094 -0.226 0.000 0.990 128 V CA -0.161 61.981 62.300 -0.264 0.000 1.116 128 V CB -0.905 30.605 31.823 -0.522 0.000 0.977 128 V HN 0.638 nan 8.190 nan 0.000 0.470 129 A N 0.000 122.724 122.820 -0.161 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 129 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486