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 3i8f_1_P DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.435 55.300 0.226 0.000 0.988 1 M CB 0.000 32.833 32.600 0.389 0.000 1.302 2 L N 7.208 128.454 121.223 0.038 0.000 2.985 2 L HA 0.169 4.509 4.340 0.000 0.000 0.292 2 L C 0.403 177.212 176.870 -0.102 0.000 1.329 2 L CA 1.326 56.152 54.840 -0.023 0.000 1.201 2 L CB -1.474 40.594 42.059 0.015 0.000 1.455 2 L HN 0.858 nan 8.230 nan 0.000 0.432 3 M N 0.101 119.522 119.600 -0.299 0.000 7.092 3 M HA -0.161 4.319 4.480 0.000 0.000 0.157 3 M C -2.480 173.645 176.300 -0.292 0.000 0.645 3 M CA -0.451 54.501 55.300 -0.581 0.000 1.294 3 M CB -1.027 31.168 32.600 -0.675 0.000 0.567 3 M HN 0.114 nan 8.290 nan 0.000 0.190 4 P HA 0.357 nan 4.420 nan 0.000 0.335 4 P C -0.108 177.177 177.300 -0.026 0.000 1.379 4 P CA 0.392 63.529 63.100 0.061 0.000 0.794 4 P CB 0.284 31.994 31.700 0.016 0.000 1.849 5 R N -2.430 118.066 120.500 -0.007 0.000 2.471 5 R HA 0.313 4.653 4.340 0.000 0.000 0.326 5 R C 1.022 177.320 176.300 -0.003 0.000 0.875 5 R CA -0.052 56.042 56.100 -0.010 0.000 1.102 5 R CB 0.878 31.177 30.300 -0.001 0.000 1.749 5 R HN 0.205 nan 8.270 nan 0.000 0.487 6 R N -0.452 120.049 120.500 0.003 0.000 2.898 6 R HA 0.445 4.785 4.340 0.000 0.000 0.092 6 R C -0.931 175.377 176.300 0.014 0.000 0.570 6 R CA -0.673 55.429 56.100 0.005 0.000 0.381 6 R CB 0.734 31.029 30.300 -0.008 0.000 0.320 6 R HN -0.098 nan 8.270 nan 0.000 0.321 7 M N 2.118 121.714 119.600 -0.006 0.000 4.047 7 M HA -0.138 4.342 4.480 0.000 0.000 0.157 7 M C 0.669 176.924 176.300 -0.076 0.000 1.532 7 M CA 0.361 55.650 55.300 -0.018 0.000 1.097 7 M CB -0.050 32.572 32.600 0.037 0.000 1.346 7 M HN 0.701 nan 8.290 nan 0.000 0.190 8 K N 1.193 121.477 120.400 -0.193 0.000 2.281 8 K HA -0.085 4.235 4.320 0.000 0.000 0.203 8 K C -0.478 175.755 176.600 -0.612 0.000 1.046 8 K CA 1.600 57.618 56.287 -0.448 0.000 0.938 8 K CB 0.044 32.157 32.500 -0.645 0.000 0.737 8 K HN 0.540 nan 8.250 nan 0.000 0.458 9 Y N 0.630 120.942 120.300 0.020 0.000 2.322 9 Y HA 0.381 4.931 4.550 0.000 0.000 0.324 9 Y C -0.490 175.425 175.900 0.024 0.000 1.027 9 Y CA -1.473 56.637 58.100 0.016 0.000 1.179 9 Y CB 1.592 40.058 38.460 0.009 0.000 1.136 9 Y HN -0.144 nan 8.280 nan 0.000 0.449 10 R N 3.260 123.863 120.500 0.171 0.000 2.312 10 R HA 0.519 4.859 4.340 0.000 0.000 0.310 10 R C -1.031 175.307 176.300 0.063 0.000 1.064 10 R CA -0.996 55.173 56.100 0.117 0.000 0.983 10 R CB 0.789 31.158 30.300 0.115 0.000 1.139 10 R HN 0.758 nan 8.270 nan 0.000 0.536 11 K N 1.855 122.275 120.400 0.033 0.000 1.238 11 K HA -0.065 4.255 4.320 0.000 0.000 1.024 11 K C -1.533 175.057 176.600 -0.016 0.000 0.671 11 K CA -0.100 56.174 56.287 -0.021 0.000 0.808 11 K CB 0.188 32.676 32.500 -0.020 0.000 3.370 11 K HN 0.743 nan 8.250 nan 0.000 0.156 12 Q N 3.017 122.794 119.800 -0.037 0.000 2.423 12 Q HA 0.430 4.770 4.340 0.000 0.000 0.278 12 Q C -0.799 175.172 176.000 -0.048 0.000 1.097 12 Q CA -1.256 54.523 55.803 -0.040 0.000 0.809 12 Q CB 1.796 30.518 28.738 -0.025 0.000 1.391 12 Q HN 0.391 nan 8.270 nan 0.000 0.428 13 Q N 1.196 120.973 119.800 -0.037 0.000 2.310 13 Q HA -0.059 4.281 4.340 0.000 0.000 0.315 13 Q C 0.559 176.557 176.000 -0.003 0.000 1.081 13 Q CA 0.335 56.130 55.803 -0.013 0.000 0.981 13 Q CB 0.658 29.390 28.738 -0.010 0.000 1.184 13 Q HN 0.595 nan 8.270 nan 0.000 0.389 14 R N 1.705 122.238 120.500 0.056 0.000 2.119 14 R HA -0.155 4.185 4.340 0.000 0.000 0.246 14 R C 0.695 177.098 176.300 0.172 0.000 1.146 14 R CA 1.196 57.385 56.100 0.149 0.000 0.962 14 R CB -0.555 29.925 30.300 0.300 0.000 0.863 14 R HN 0.990 nan 8.270 nan 0.000 0.442 15 G N 0.747 109.628 108.800 0.135 0.000 2.978 15 G HA2 -0.314 3.646 3.960 0.000 0.000 0.686 15 G HA3 -0.314 3.646 3.960 0.000 0.000 0.686 15 G C -0.593 174.439 174.900 0.220 0.000 1.288 15 G CA 0.140 45.318 45.100 0.129 0.000 1.026 15 G HN 0.416 nan 8.290 nan 0.000 0.587 16 R N 0.758 121.349 120.500 0.151 0.000 2.652 16 R HA 0.661 5.001 4.340 0.000 0.000 0.272 16 R C 0.795 177.187 176.300 0.154 0.000 1.162 16 R CA -0.480 55.705 56.100 0.141 0.000 1.199 16 R CB 0.250 30.598 30.300 0.078 0.000 1.166 16 R HN 0.560 nan 8.270 nan 0.000 0.597 17 L N 2.773 124.062 121.223 0.111 0.000 2.709 17 L HA 0.309 4.649 4.340 0.000 0.000 0.236 17 L C 0.848 177.750 176.870 0.054 0.000 1.266 17 L CA -0.363 54.536 54.840 0.098 0.000 0.987 17 L CB 0.827 42.930 42.059 0.075 0.000 1.306 17 L HN 0.710 nan 8.230 nan 0.000 0.467 18 K N 1.212 121.643 120.400 0.051 0.000 1.967 18 K HA 0.032 4.352 4.320 0.000 0.000 0.212 18 K C 1.323 177.940 176.600 0.028 0.000 1.044 18 K CA 0.974 57.281 56.287 0.034 0.000 0.942 18 K CB -0.051 32.468 32.500 0.032 0.000 0.726 18 K HN 0.523 nan 8.250 nan 0.000 0.440 19 G N 0.046 108.864 108.800 0.030 0.000 2.684 19 G HA2 0.313 4.273 3.960 0.000 0.000 0.255 19 G HA3 0.313 4.273 3.960 0.000 0.000 0.255 19 G C -0.870 174.044 174.900 0.024 0.000 1.219 19 G CA -0.223 44.892 45.100 0.025 0.000 0.901 19 G HN 0.378 nan 8.290 nan 0.000 0.548 20 A N 0.309 123.143 122.820 0.023 0.000 2.391 20 A HA 0.535 4.855 4.320 0.000 0.000 0.316 20 A C 0.871 178.468 177.584 0.022 0.000 1.381 20 A CA 0.421 52.471 52.037 0.023 0.000 0.998 20 A CB -0.421 18.595 19.000 0.025 0.000 1.147 20 A HN 1.816 nan 8.150 nan 0.000 0.545 21 T N 3.120 117.682 114.554 0.014 0.000 2.710 21 T HA -0.170 4.180 4.350 0.000 0.000 0.478 21 T C 0.720 175.410 174.700 -0.017 0.000 0.784 21 T CA 0.750 62.846 62.100 -0.007 0.000 2.529 21 T CB -1.493 67.362 68.868 -0.022 0.000 1.603 21 T HN 1.291 nan 8.240 nan 0.000 0.473 22 K N 2.596 122.992 120.400 -0.007 0.000 2.585 22 K HA -0.055 4.265 4.320 0.000 0.000 0.271 22 K C 0.778 177.362 176.600 -0.026 0.000 0.994 22 K CA 0.842 57.125 56.287 -0.006 0.000 1.085 22 K CB -0.713 31.784 32.500 -0.005 0.000 0.802 22 K HN 0.839 nan 8.250 nan 0.000 0.476 23 G N 1.494 110.296 108.800 0.003 0.000 2.317 23 G HA2 0.279 4.239 3.960 0.000 0.000 0.286 23 G HA3 0.279 4.239 3.960 0.000 0.000 0.286 23 G C 0.560 175.422 174.900 -0.063 0.000 0.839 23 G CA 0.170 45.278 45.100 0.013 0.000 1.389 23 G HN 1.189 nan 8.290 nan 0.000 0.344 24 G N 1.399 110.074 108.800 -0.209 0.000 4.024 24 G HA2 0.379 4.339 3.960 0.000 0.000 0.237 24 G HA3 0.379 4.339 3.960 0.000 0.000 0.237 24 G C -0.934 173.725 174.900 -0.402 0.000 3.869 24 G CA -0.022 44.920 45.100 -0.263 0.000 0.560 24 G HN 0.709 nan 8.290 nan 0.000 0.230 25 D N -0.152 119.766 120.400 -0.802 0.000 2.390 25 D HA 0.146 4.786 4.640 0.000 0.000 0.121 25 D C -1.389 174.404 176.300 -0.844 0.000 0.990 25 D CA -0.167 53.444 54.000 -0.649 0.000 1.316 25 D CB 0.703 41.298 40.800 -0.342 0.000 3.093 25 D HN 0.112 nan 8.370 nan 0.000 0.702 26 Y N -0.269 119.989 120.300 -0.069 0.000 2.829 26 Y HA 0.393 4.943 4.550 0.000 0.000 0.322 26 Y C 0.381 176.238 175.900 -0.072 0.000 1.357 26 Y CA -1.032 57.035 58.100 -0.056 0.000 1.081 26 Y CB 0.111 38.548 38.460 -0.038 0.000 1.339 26 Y HN 0.077 nan 8.280 nan 0.000 0.469 27 V N 0.276 120.279 119.914 0.149 0.000 2.742 27 V HA 0.387 4.507 4.120 0.000 0.000 0.302 27 V C 0.087 176.177 176.094 -0.006 0.000 1.133 27 V CA 0.237 62.570 62.300 0.055 0.000 1.284 27 V CB -0.912 30.955 31.823 0.074 0.000 0.850 27 V HN 1.058 nan 8.190 nan 0.000 0.494 28 A N 4.578 127.334 122.820 -0.107 0.000 3.988 28 A HA 0.969 5.289 4.320 0.000 0.000 0.178 28 A C -0.002 177.504 177.584 -0.129 0.000 0.740 28 A CA -0.722 51.165 52.037 -0.250 0.000 0.806 28 A CB 0.153 18.713 19.000 -0.734 0.000 1.517 28 A HN 0.889 nan 8.150 nan 0.000 0.811 29 F N 0.253 120.065 119.950 -0.229 0.000 2.521 29 F HA 0.443 4.970 4.527 0.000 0.000 0.298 29 F C 1.642 177.492 175.800 0.083 0.000 1.289 29 F CA -0.060 57.780 58.000 -0.267 0.000 1.315 29 F CB -1.280 37.145 39.000 -0.959 0.000 1.257 29 F HN 1.509 nan 8.300 nan 0.000 0.541 30 G N 0.200 109.401 108.800 0.669 0.000 2.914 30 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 30 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 30 G C 0.066 175.104 174.900 0.231 0.000 1.449 30 G CA 0.059 45.499 45.100 0.566 0.000 0.925 30 G HN 0.650 nan 8.290 nan 0.000 0.555 31 D N -0.430 120.056 120.400 0.142 0.000 2.041 31 D HA 0.101 4.741 4.640 0.000 0.000 0.263 31 D C 0.961 177.181 176.300 -0.134 0.000 1.038 31 D CA 1.228 55.199 54.000 -0.049 0.000 0.903 31 D CB -0.260 40.537 40.800 -0.004 0.000 1.013 31 D HN 0.383 nan 8.370 nan 0.000 0.408 32 Y N 0.142 120.488 120.300 0.077 0.000 2.316 32 Y HA 0.499 5.049 4.550 0.000 0.000 0.324 32 Y C 1.142 177.096 175.900 0.091 0.000 1.267 32 Y CA -0.354 57.787 58.100 0.069 0.000 1.311 32 Y CB 1.090 39.577 38.460 0.045 0.000 1.267 32 Y HN -0.008 nan 8.280 nan 0.000 0.516 33 G N 0.357 109.294 108.800 0.228 0.000 2.818 33 G HA2 0.579 4.539 3.960 0.000 0.000 0.286 33 G HA3 0.579 4.539 3.960 0.000 0.000 0.286 33 G C -2.181 172.810 174.900 0.151 0.000 1.364 33 G CA -0.860 44.347 45.100 0.178 0.000 0.938 33 G HN 0.446 nan 8.290 nan 0.000 0.490 34 L N 1.445 122.760 121.223 0.153 0.000 2.433 34 L HA 0.483 4.823 4.340 0.000 0.000 0.256 34 L C 0.204 177.142 176.870 0.114 0.000 1.063 34 L CA -0.625 54.288 54.840 0.122 0.000 0.922 34 L CB 0.926 43.064 42.059 0.132 0.000 1.238 34 L HN 0.405 nan 8.230 nan 0.000 0.466 35 V N 3.530 123.491 119.914 0.078 0.000 3.237 35 V HA 0.711 4.831 4.120 0.000 0.000 0.305 35 V C 0.491 176.617 176.094 0.054 0.000 1.096 35 V CA 0.225 62.560 62.300 0.059 0.000 1.130 35 V CB 1.510 33.363 31.823 0.049 0.000 1.048 35 V HN 0.844 nan 8.190 nan 0.000 0.484 36 A N 4.965 127.811 122.820 0.044 0.000 2.330 36 A HA 0.676 4.996 4.320 0.000 0.000 0.327 36 A C 0.271 177.872 177.584 0.028 0.000 1.155 36 A CA -0.645 51.416 52.037 0.040 0.000 0.803 36 A CB 1.359 20.385 19.000 0.043 0.000 1.208 36 A HN 0.884 nan 8.150 nan 0.000 0.477 37 L N 0.363 121.599 121.223 0.023 0.000 2.269 37 L HA 0.184 4.524 4.340 0.000 0.000 0.200 37 L C 0.395 177.273 176.870 0.013 0.000 1.069 37 L CA 0.712 55.562 54.840 0.017 0.000 0.804 37 L CB -0.143 41.924 42.059 0.013 0.000 0.987 37 L HN 0.687 nan 8.230 nan 0.000 0.468 38 E N 1.019 121.226 120.200 0.011 0.000 2.179 38 E HA 0.273 4.623 4.350 0.000 0.000 0.275 38 E C -2.343 174.261 176.600 0.006 0.000 0.945 38 E CA -2.185 54.217 56.400 0.003 0.000 0.792 38 E CB 1.236 30.933 29.700 -0.005 0.000 1.125 38 E HN -0.044 nan 8.360 nan 0.000 0.397 39 P HA 0.237 nan 4.420 nan 0.000 0.272 39 P C -1.036 176.260 177.300 -0.007 0.000 1.230 39 P CA -0.070 63.038 63.100 0.015 0.000 0.788 39 P CB 1.184 32.895 31.700 0.018 0.000 0.949 40 A N 1.134 123.972 122.820 0.031 0.000 2.467 40 A HA 0.512 4.832 4.320 0.000 0.000 0.301 40 A C -1.836 175.867 177.584 0.198 0.000 1.126 40 A CA -0.606 51.431 52.037 -0.000 0.000 0.632 40 A CB 0.382 19.380 19.000 -0.004 0.000 1.331 40 A HN 0.422 nan 8.150 nan 0.000 0.482 41 W N 1.065 122.326 121.300 -0.066 0.000 1.770 41 W HA 0.477 5.137 4.660 0.000 0.000 0.299 41 W C -0.659 175.802 176.519 -0.097 0.000 0.803 41 W CA -1.610 55.680 57.345 -0.091 0.000 2.429 41 W CB -0.435 28.935 29.460 -0.151 0.000 2.381 41 W HN 0.369 nan 8.180 nan 0.000 0.496 42 I N 1.908 122.557 120.570 0.131 0.000 3.148 42 I HA -0.181 3.989 4.170 0.000 0.000 0.317 42 I C 1.582 177.722 176.117 0.038 0.000 1.237 42 I CA 0.835 62.177 61.300 0.069 0.000 1.423 42 I CB -0.669 37.366 38.000 0.059 0.000 1.352 42 I HN 0.122 nan 8.210 nan 0.000 0.526 43 T N 3.092 117.661 114.554 0.026 0.000 2.910 43 T HA 0.550 4.900 4.350 0.000 0.000 0.293 43 T C 1.365 176.072 174.700 0.013 0.000 1.015 43 T CA -0.383 61.720 62.100 0.007 0.000 1.094 43 T CB 1.432 70.301 68.868 0.001 0.000 0.968 43 T HN 0.673 nan 8.240 nan 0.000 0.521 44 A N 2.721 125.544 122.820 0.005 0.000 1.971 44 A HA -0.218 4.102 4.320 0.000 0.000 0.222 44 A C 2.461 180.062 177.584 0.028 0.000 1.182 44 A CA 2.059 54.094 52.037 -0.002 0.000 0.649 44 A CB -0.879 18.123 19.000 0.003 0.000 0.818 44 A HN 0.966 nan 8.150 nan 0.000 0.458 45 Q N -0.350 119.475 119.800 0.042 0.000 2.224 45 Q HA -0.209 4.131 4.340 0.000 0.000 0.203 45 Q C 1.885 177.918 176.000 0.056 0.000 0.970 45 Q CA 1.528 57.361 55.803 0.048 0.000 0.865 45 Q CB -0.488 28.279 28.738 0.049 0.000 0.922 45 Q HN 0.873 nan 8.270 nan 0.000 0.445 46 Q N 0.946 120.781 119.800 0.058 0.000 1.922 46 Q HA -0.005 4.335 4.340 0.000 0.000 0.201 46 Q C 2.415 178.486 176.000 0.119 0.000 0.979 46 Q CA 0.926 56.776 55.803 0.079 0.000 0.841 46 Q CB -0.200 28.583 28.738 0.075 0.000 0.903 46 Q HN 0.237 nan 8.270 nan 0.000 0.431 47 I N 1.091 121.728 120.570 0.111 0.000 2.161 47 I HA -0.400 3.770 4.170 0.000 0.000 0.246 47 I C 2.515 178.726 176.117 0.158 0.000 1.048 47 I CA 1.699 63.071 61.300 0.120 0.000 1.314 47 I CB -0.297 37.699 38.000 -0.005 0.000 1.014 47 I HN 0.338 nan 8.210 nan 0.000 0.418 48 E N 1.180 121.442 120.200 0.102 0.000 2.007 48 E HA -0.195 4.155 4.350 0.000 0.000 0.194 48 E C 2.097 178.765 176.600 0.113 0.000 0.999 48 E CA 1.758 58.218 56.400 0.099 0.000 0.811 48 E CB -0.379 29.360 29.700 0.066 0.000 0.762 48 E HN 0.401 nan 8.360 nan 0.000 0.450 49 A N 0.207 123.081 122.820 0.090 0.000 2.204 49 A HA -0.125 4.195 4.320 0.000 0.000 0.220 49 A C 2.195 179.824 177.584 0.074 0.000 1.165 49 A CA 2.144 54.222 52.037 0.069 0.000 0.671 49 A CB -0.804 18.229 19.000 0.055 0.000 0.792 49 A HN 0.398 nan 8.150 nan 0.000 0.473 50 A N -0.737 122.168 122.820 0.142 0.000 1.942 50 A HA 0.151 4.471 4.320 0.000 0.000 0.209 50 A C 2.107 179.782 177.584 0.152 0.000 1.214 50 A CA 0.987 53.087 52.037 0.105 0.000 0.686 50 A CB -0.334 18.808 19.000 0.238 0.000 0.871 50 A HN 0.524 nan 8.150 nan 0.000 0.460 51 R N -0.074 120.650 120.500 0.373 0.000 2.082 51 R HA -0.115 4.225 4.340 0.000 0.000 0.228 51 R C 1.938 178.306 176.300 0.113 0.000 1.140 51 R CA 1.993 58.281 56.100 0.314 0.000 0.920 51 R CB -0.845 29.595 30.300 0.232 0.000 0.828 51 R HN 0.263 nan 8.270 nan 0.000 0.430 52 V N 1.228 121.191 119.914 0.082 0.000 2.613 52 V HA -0.275 3.845 4.120 0.000 0.000 0.259 52 V C 2.052 178.138 176.094 -0.013 0.000 1.099 52 V CA 2.161 64.480 62.300 0.031 0.000 1.115 52 V CB -0.639 31.204 31.823 0.034 0.000 0.686 52 V HN 0.596 nan 8.190 nan 0.000 0.481 53 A N -0.100 122.706 122.820 -0.023 0.000 1.832 53 A HA -0.153 4.167 4.320 0.000 0.000 0.214 53 A C 2.171 179.671 177.584 -0.139 0.000 1.204 53 A CA 2.084 54.081 52.037 -0.067 0.000 0.606 53 A CB -0.536 18.420 19.000 -0.072 0.000 0.849 53 A HN 0.571 nan 8.150 nan 0.000 0.445 54 M N -0.781 118.699 119.600 -0.200 0.000 2.082 54 M HA -0.165 4.315 4.480 0.000 0.000 0.258 54 M C 2.101 178.028 176.300 -0.622 0.000 1.071 54 M CA 1.881 56.924 55.300 -0.428 0.000 1.103 54 M CB -0.962 31.453 32.600 -0.309 0.000 1.307 54 M HN 0.233 nan 8.290 nan 0.000 0.409 55 V N 0.508 120.249 119.914 -0.288 0.000 2.311 55 V HA -0.365 3.755 4.120 0.000 0.000 0.256 55 V C 2.623 178.621 176.094 -0.160 0.000 1.077 55 V CA 2.672 64.888 62.300 -0.140 0.000 1.067 55 V CB -0.507 31.314 31.823 -0.003 0.000 0.659 55 V HN 0.505 nan 8.190 nan 0.000 0.451 56 R N -1.043 119.363 120.500 -0.155 0.000 2.100 56 R HA -0.088 4.252 4.340 0.000 0.000 0.220 56 R C 2.380 178.607 176.300 -0.122 0.000 1.091 56 R CA 1.688 57.730 56.100 -0.097 0.000 0.986 56 R CB -0.934 29.324 30.300 -0.070 0.000 0.888 56 R HN 0.790 nan 8.270 nan 0.000 0.444 57 H N 0.632 119.499 119.070 -0.339 0.000 2.306 57 H HA -0.232 4.324 4.556 0.000 0.000 0.289 57 H C -0.085 175.136 175.328 -0.178 0.000 1.081 57 H CA 2.194 58.056 56.048 -0.311 0.000 1.163 57 H CB -0.579 28.892 29.762 -0.484 0.000 1.357 57 H HN 0.215 nan 8.280 nan 0.000 0.524 58 F N 2.413 122.556 119.950 0.323 0.000 2.509 58 F HA 0.337 4.864 4.527 0.000 0.000 0.344 58 F C 0.536 176.389 175.800 0.087 0.000 1.197 58 F CA -1.122 56.995 58.000 0.196 0.000 1.294 58 F CB -0.777 38.301 39.000 0.131 0.000 1.643 58 F HN 0.030 nan 8.300 nan 0.000 0.596 59 R N 1.749 122.368 120.500 0.199 0.000 2.587 59 R HA 0.039 4.379 4.340 0.000 0.000 0.268 59 R C 0.299 176.703 176.300 0.174 0.000 0.978 59 R CA -0.077 56.105 56.100 0.136 0.000 1.097 59 R CB 0.106 30.448 30.300 0.071 0.000 0.917 59 R HN 0.714 nan 8.270 nan 0.000 0.414 60 R N 0.307 120.892 120.500 0.141 0.000 3.527 60 R HA -0.136 4.204 4.340 0.000 0.000 0.288 60 R C 0.777 177.163 176.300 0.143 0.000 1.146 60 R CA 0.680 56.846 56.100 0.110 0.000 0.778 60 R CB -2.388 27.959 30.300 0.077 0.000 1.289 60 R HN 1.084 nan 8.270 nan 0.000 0.454 61 G N -0.083 108.871 108.800 0.256 0.000 2.050 61 G HA2 0.102 4.062 3.960 0.000 0.000 0.870 61 G HA3 0.102 4.062 3.960 0.000 0.000 0.870 61 G C 0.936 175.844 174.900 0.014 0.000 1.259 61 G CA 0.795 46.096 45.100 0.335 0.000 1.276 61 G HN 0.507 nan 8.290 nan 0.000 0.686 62 G N -1.387 107.392 108.800 -0.035 0.000 3.481 62 G HA2 0.476 4.436 3.960 0.000 0.000 0.180 62 G HA3 0.476 4.436 3.960 0.000 0.000 0.180 62 G C -0.587 174.265 174.900 -0.080 0.000 1.345 62 G CA 0.397 45.423 45.100 -0.122 0.000 1.104 62 G HN 0.721 nan 8.290 nan 0.000 0.749 63 K N 0.144 120.462 120.400 -0.138 0.000 2.324 63 K HA 0.740 5.060 4.320 0.000 0.000 0.253 63 K C -1.454 174.980 176.600 -0.276 0.000 0.932 63 K CA -0.472 55.663 56.287 -0.253 0.000 0.799 63 K CB 1.559 33.831 32.500 -0.381 0.000 1.154 63 K HN 0.247 nan 8.250 nan 0.000 0.425 64 I N 4.781 125.165 120.570 -0.310 0.000 2.447 64 I HA 0.352 4.522 4.170 0.000 0.000 0.287 64 I C -1.199 174.797 176.117 -0.202 0.000 1.023 64 I CA -0.816 60.403 61.300 -0.135 0.000 1.083 64 I CB 1.206 39.250 38.000 0.073 0.000 1.245 64 I HN 0.533 nan 8.210 nan 0.000 0.434 65 F N 6.434 126.472 119.950 0.146 0.000 2.325 65 F HA 0.325 4.852 4.527 0.000 0.000 0.369 65 F C 1.339 177.142 175.800 0.005 0.000 1.095 65 F CA -0.977 57.087 58.000 0.107 0.000 1.082 65 F CB 0.927 40.003 39.000 0.126 0.000 1.289 65 F HN 0.423 nan 8.300 nan 0.000 0.462 66 I N 0.650 121.304 120.570 0.139 0.000 2.208 66 I HA -0.264 3.906 4.170 0.000 0.000 0.245 66 I C 1.566 177.641 176.117 -0.069 0.000 1.097 66 I CA 1.147 62.410 61.300 -0.062 0.000 1.363 66 I CB -0.291 37.693 38.000 -0.028 0.000 1.051 66 I HN 0.682 nan 8.210 nan 0.000 0.413 67 R N 1.117 121.623 120.500 0.010 0.000 4.022 67 R HA -0.227 4.113 4.340 0.000 0.000 0.428 67 R C 0.304 176.580 176.300 -0.040 0.000 1.051 67 R CA 1.875 57.945 56.100 -0.050 0.000 1.502 67 R CB -2.210 28.016 30.300 -0.122 0.000 2.112 67 R HN 0.788 nan 8.270 nan 0.000 0.547 68 I N -3.984 116.572 120.570 -0.024 0.000 2.828 68 I HA 0.748 4.918 4.170 0.000 0.000 0.302 68 I C -0.868 175.328 176.117 0.132 0.000 1.101 68 I CA -1.162 60.147 61.300 0.015 0.000 1.031 68 I CB 2.247 40.222 38.000 -0.041 0.000 1.231 68 I HN -0.174 nan 8.210 nan 0.000 0.427 69 F N 5.512 125.425 119.950 -0.062 0.000 2.574 69 F HA 0.647 5.174 4.527 0.000 0.000 0.313 69 F C -2.681 173.092 175.800 -0.045 0.000 1.130 69 F CA -2.351 55.615 58.000 -0.055 0.000 0.936 69 F CB 2.708 41.678 39.000 -0.050 0.000 1.219 69 F HN 0.302 nan 8.300 nan 0.000 0.445 70 P HA 0.196 nan 4.420 nan 0.000 0.266 70 P C -0.695 176.226 177.300 -0.631 0.000 1.586 70 P CA 0.014 62.819 63.100 -0.492 0.000 1.088 70 P CB 0.631 32.115 31.700 -0.360 0.000 1.584 71 D N 1.847 122.060 120.400 -0.311 0.000 2.449 71 D HA 0.006 4.646 4.640 0.000 0.000 0.210 71 D C 0.347 176.664 176.300 0.028 0.000 1.094 71 D CA 0.102 54.017 54.000 -0.142 0.000 0.846 71 D CB 0.216 41.036 40.800 0.034 0.000 1.003 71 D HN 0.221 nan 8.370 nan 0.000 0.504 72 K N 1.771 122.154 120.400 -0.028 0.000 2.310 72 K HA 0.274 4.594 4.320 0.000 0.000 0.290 72 K C -2.553 174.026 176.600 -0.036 0.000 1.077 72 K CA -1.776 54.467 56.287 -0.072 0.000 0.922 72 K CB 0.959 33.302 32.500 -0.261 0.000 1.057 72 K HN -0.140 nan 8.250 nan 0.000 0.479 73 P HA -0.104 nan 4.420 nan 0.000 0.268 73 P C -1.509 175.685 177.300 -0.176 0.000 1.208 73 P CA 0.116 63.060 63.100 -0.259 0.000 0.777 73 P CB 0.246 31.835 31.700 -0.184 0.000 0.875 74 Y N 1.899 121.968 120.300 -0.385 0.000 2.363 74 Y HA 0.342 4.892 4.550 0.000 0.000 0.325 74 Y C -0.209 175.595 175.900 -0.161 0.000 0.984 74 Y CA -0.673 57.294 58.100 -0.222 0.000 1.248 74 Y CB 0.326 38.704 38.460 -0.137 0.000 1.116 74 Y HN 0.307 nan 8.280 nan 0.000 0.470 75 T N 2.114 116.367 114.554 -0.500 0.000 2.899 75 T HA 0.562 4.912 4.350 0.000 0.000 0.284 75 T C -0.687 173.642 174.700 -0.618 0.000 1.004 75 T CA -0.880 60.951 62.100 -0.448 0.000 1.043 75 T CB 1.922 70.646 68.868 -0.240 0.000 1.013 75 T HN 0.673 nan 8.240 nan 0.000 0.518 76 K N 0.851 121.036 120.400 -0.359 0.000 2.579 76 K HA 0.190 4.510 4.320 0.000 0.000 0.283 76 K C -1.053 175.462 176.600 -0.142 0.000 1.069 76 K CA -0.563 55.565 56.287 -0.264 0.000 0.977 76 K CB 1.217 33.551 32.500 -0.275 0.000 1.334 76 K HN 0.634 nan 8.250 nan 0.000 0.462 77 K N 4.070 124.410 120.400 -0.099 0.000 2.485 77 K HA 0.011 4.331 4.320 0.000 0.000 0.277 77 K C -1.757 174.814 176.600 -0.048 0.000 0.990 77 K CA -1.198 55.050 56.287 -0.064 0.000 0.994 77 K CB 0.489 32.961 32.500 -0.047 0.000 0.906 77 K HN 0.355 nan 8.250 nan 0.000 0.488 78 P HA -0.167 nan 4.420 nan 0.000 0.218 78 P C -0.328 176.961 177.300 -0.019 0.000 1.150 78 P CA 1.393 64.477 63.100 -0.027 0.000 0.841 78 P CB 0.197 31.884 31.700 -0.023 0.000 0.784 79 L N -4.052 117.160 121.223 -0.018 0.000 2.565 79 L HA -0.031 4.309 4.340 0.000 0.000 0.459 79 L C 0.136 176.999 176.870 -0.010 0.000 0.969 79 L CA -0.351 54.482 54.840 -0.012 0.000 1.309 79 L CB -0.782 41.273 42.059 -0.008 0.000 1.652 79 L HN -0.023 nan 8.230 nan 0.000 0.413 80 E N -0.937 119.255 120.200 -0.012 0.000 4.448 80 E HA 0.510 4.860 4.350 0.000 0.000 0.159 80 E C 0.636 177.230 176.600 -0.010 0.000 1.117 80 E CA 0.051 56.444 56.400 -0.011 0.000 0.873 80 E CB 0.639 30.332 29.700 -0.011 0.000 1.896 80 E HN -0.069 nan 8.360 nan 0.000 0.412 81 V N 0.421 120.329 119.914 -0.010 0.000 3.263 81 V HA 0.270 4.390 4.120 0.000 0.000 0.208 81 V C 0.638 176.726 176.094 -0.011 0.000 1.184 81 V CA 0.264 62.559 62.300 -0.009 0.000 1.341 81 V CB 0.076 31.894 31.823 -0.008 0.000 1.238 81 V HN 0.278 nan 8.190 nan 0.000 0.504 82 R N -0.409 120.084 120.500 -0.011 0.000 2.470 82 R HA 0.325 4.665 4.340 0.000 0.000 0.354 82 R C -0.907 175.386 176.300 -0.013 0.000 1.058 82 R CA -0.048 56.045 56.100 -0.012 0.000 1.183 82 R CB 0.540 30.835 30.300 -0.009 0.000 1.398 82 R HN 0.343 nan 8.270 nan 0.000 0.679 83 M N 0.661 120.253 119.600 -0.014 0.000 2.901 83 M HA 0.435 4.915 4.480 0.000 0.000 0.294 83 M C 0.244 176.535 176.300 -0.016 0.000 1.255 83 M CA -0.138 55.154 55.300 -0.013 0.000 1.274 83 M CB 1.413 34.006 32.600 -0.011 0.000 1.173 83 M HN 0.466 nan 8.290 nan 0.000 0.525 84 G N 0.848 109.638 108.800 -0.017 0.000 2.497 84 G HA2 -0.108 3.852 3.960 0.000 0.000 0.686 84 G HA3 -0.108 3.852 3.960 0.000 0.000 0.686 84 G C -1.118 173.767 174.900 -0.025 0.000 1.288 84 G CA -1.172 43.917 45.100 -0.019 0.000 0.899 84 G HN 0.626 nan 8.290 nan 0.000 0.608 85 K N 0.197 120.580 120.400 -0.029 0.000 2.295 85 K HA 0.554 4.874 4.320 0.000 0.000 0.270 85 K C 1.236 177.806 176.600 -0.050 0.000 1.011 85 K CA 0.388 56.652 56.287 -0.038 0.000 0.953 85 K CB 0.364 32.840 32.500 -0.039 0.000 0.956 85 K HN 1.581 nan 8.250 nan 0.000 0.477 86 G N 2.930 111.690 108.800 -0.067 0.000 2.187 86 G HA2 -0.166 3.794 3.960 0.000 0.000 0.239 86 G HA3 -0.166 3.794 3.960 0.000 0.000 0.239 86 G C 0.521 175.366 174.900 -0.092 0.000 1.200 86 G CA 0.123 45.169 45.100 -0.090 0.000 0.888 86 G HN 0.892 nan 8.290 nan 0.000 0.482 87 K N 2.377 122.729 120.400 -0.080 0.000 2.189 87 K HA -0.063 4.257 4.320 0.000 0.000 0.207 87 K C 1.574 178.117 176.600 -0.095 0.000 1.046 87 K CA 1.543 57.788 56.287 -0.070 0.000 0.928 87 K CB -0.736 31.728 32.500 -0.059 0.000 0.720 87 K HN 1.813 nan 8.250 nan 0.000 0.458 88 G N 0.035 108.751 108.800 -0.139 0.000 3.226 88 G HA2 -0.350 3.610 3.960 0.000 0.000 0.668 88 G HA3 -0.350 3.610 3.960 0.000 0.000 0.668 88 G C -0.063 174.731 174.900 -0.178 0.000 1.647 88 G CA 0.264 45.249 45.100 -0.192 0.000 1.202 88 G HN 0.707 nan 8.290 nan 0.000 0.598 89 N N -2.380 116.184 118.700 -0.226 0.000 2.980 89 N HA -0.304 4.436 4.740 0.000 0.000 0.219 89 N C 1.441 176.891 175.510 -0.100 0.000 0.883 89 N CA 0.837 53.755 53.050 -0.220 0.000 1.018 89 N CB -1.222 37.141 38.487 -0.208 0.000 1.041 89 N HN 0.946 nan 8.380 nan 0.000 0.592 90 V N 0.803 120.663 119.914 -0.090 0.000 2.571 90 V HA -0.308 3.812 4.120 0.000 0.000 0.264 90 V C 1.891 177.990 176.094 0.007 0.000 1.121 90 V CA 2.707 64.983 62.300 -0.040 0.000 1.127 90 V CB -0.652 31.140 31.823 -0.053 0.000 0.695 90 V HN 0.723 nan 8.190 nan 0.000 0.477 91 E N -2.346 117.874 120.200 0.035 0.000 2.679 91 E HA 0.483 4.833 4.350 0.000 0.000 0.221 91 E C 0.558 177.214 176.600 0.093 0.000 0.928 91 E CA 0.584 57.028 56.400 0.075 0.000 1.296 91 E CB 0.805 30.567 29.700 0.103 0.000 1.235 91 E HN 0.486 nan 8.360 nan 0.000 0.622 92 G N -0.545 108.289 108.800 0.058 0.000 2.260 92 G HA2 0.130 4.090 3.960 0.000 0.000 0.250 92 G HA3 0.130 4.090 3.960 0.000 0.000 0.250 92 G C -1.689 173.168 174.900 -0.071 0.000 1.340 92 G CA -0.615 44.539 45.100 0.090 0.000 1.056 92 G HN 0.015 nan 8.290 nan 0.000 0.471 93 Y N -0.850 119.442 120.300 -0.012 0.000 2.630 93 Y HA 0.817 5.367 4.550 0.000 0.000 0.337 93 Y C 0.811 176.637 175.900 -0.123 0.000 1.051 93 Y CA -0.472 57.584 58.100 -0.073 0.000 1.121 93 Y CB 1.869 40.241 38.460 -0.147 0.000 1.299 93 Y HN 1.019 nan 8.280 nan 0.000 0.498 94 V N -1.783 118.121 119.914 -0.017 0.000 3.156 94 V HA 1.043 5.163 4.120 0.000 0.000 0.310 94 V C -1.172 174.845 176.094 -0.129 0.000 1.234 94 V CA -1.524 60.723 62.300 -0.087 0.000 1.065 94 V CB 1.551 33.306 31.823 -0.114 0.000 1.088 94 V HN 1.027 nan 8.190 nan 0.000 0.451 95 A N 0.388 123.161 122.820 -0.079 0.000 2.353 95 A HA 0.746 5.066 4.320 0.000 0.000 0.299 95 A C -0.635 176.952 177.584 0.005 0.000 1.089 95 A CA -0.612 51.386 52.037 -0.064 0.000 0.736 95 A CB 1.488 20.458 19.000 -0.050 0.000 1.195 95 A HN 1.341 nan 8.150 nan 0.000 0.447 96 V N 3.683 123.589 119.914 -0.013 0.000 2.400 96 V HA 0.061 4.181 4.120 0.000 0.000 0.263 96 V C -0.024 176.116 176.094 0.077 0.000 1.026 96 V CA 0.492 62.841 62.300 0.082 0.000 1.077 96 V CB 0.374 32.221 31.823 0.040 0.000 1.054 96 V HN 0.548 nan 8.190 nan 0.000 0.477 97 V N 7.558 127.533 119.914 0.102 0.000 2.294 97 V HA 0.318 4.438 4.120 0.000 0.000 0.272 97 V C 0.521 176.650 176.094 0.058 0.000 1.027 97 V CA -0.791 61.545 62.300 0.060 0.000 0.823 97 V CB 0.852 32.707 31.823 0.054 0.000 1.030 97 V HN 0.761 nan 8.190 nan 0.000 0.457 98 K N 5.634 126.059 120.400 0.041 0.000 2.127 98 K HA 0.430 4.750 4.320 0.000 0.000 0.240 98 K C -2.401 174.212 176.600 0.021 0.000 1.024 98 K CA -1.800 54.507 56.287 0.034 0.000 0.918 98 K CB 0.692 33.210 32.500 0.030 0.000 1.108 98 K HN 0.322 nan 8.250 nan 0.000 0.485 99 P HA -0.008 nan 4.420 nan 0.000 0.269 99 P C 0.225 177.537 177.300 0.020 0.000 1.252 99 P CA 0.585 63.697 63.100 0.019 0.000 0.780 99 P CB 0.552 32.262 31.700 0.017 0.000 0.829 100 G N 3.048 111.860 108.800 0.020 0.000 2.617 100 G HA2 -0.185 3.775 3.960 0.000 0.000 0.197 100 G HA3 -0.185 3.775 3.960 0.000 0.000 0.197 100 G C 0.507 175.404 174.900 -0.005 0.000 1.017 100 G CA -0.473 44.643 45.100 0.027 0.000 0.713 100 G HN 0.654 nan 8.290 nan 0.000 0.481 101 R N 0.449 120.933 120.500 -0.027 0.000 2.924 101 R HA 0.489 4.829 4.340 0.000 0.000 0.272 101 R C -0.219 176.065 176.300 -0.027 0.000 1.012 101 R CA 0.771 56.838 56.100 -0.055 0.000 1.171 101 R CB 0.405 30.684 30.300 -0.035 0.000 1.086 101 R HN 0.391 nan 8.270 nan 0.000 0.489 102 V N 3.523 123.412 119.914 -0.042 0.000 2.612 102 V HA 0.342 4.462 4.120 0.000 0.000 0.301 102 V C -0.840 175.254 176.094 -0.000 0.000 1.059 102 V CA -0.679 61.620 62.300 -0.002 0.000 0.886 102 V CB 1.700 33.513 31.823 -0.017 0.000 1.007 102 V HN 0.703 nan 8.190 nan 0.000 0.426 103 M N 3.880 123.525 119.600 0.075 0.000 2.573 103 M HA 0.751 5.231 4.480 0.000 0.000 0.309 103 M C 0.518 176.940 176.300 0.203 0.000 1.202 103 M CA 0.153 55.450 55.300 -0.004 0.000 0.975 103 M CB 0.760 33.336 32.600 -0.041 0.000 1.600 103 M HN 0.551 nan 8.290 nan 0.000 0.479 104 F N -0.908 119.088 119.950 0.076 0.000 2.536 104 F HA -0.425 4.102 4.527 0.000 0.000 0.718 104 F C 0.574 176.459 175.800 0.141 0.000 0.502 104 F CA 1.883 59.941 58.000 0.098 0.000 0.763 104 F CB -1.787 37.254 39.000 0.068 0.000 1.584 104 F HN 0.886 nan 8.300 nan 0.000 0.270 105 E N 0.345 120.766 120.200 0.368 0.000 4.247 105 E HA 0.032 4.382 4.350 0.000 0.000 0.264 105 E C -0.526 176.248 176.600 0.288 0.000 1.893 105 E CA 0.193 56.763 56.400 0.284 0.000 1.098 105 E CB -1.291 28.544 29.700 0.225 0.000 0.901 105 E HN 1.013 nan 8.360 nan 0.000 0.336 106 V N 0.484 120.540 119.914 0.237 0.000 3.503 106 V HA 0.981 5.101 4.120 0.000 0.000 0.294 106 V C 0.708 176.881 176.094 0.132 0.000 1.102 106 V CA -0.241 62.151 62.300 0.152 0.000 0.979 106 V CB 1.356 33.289 31.823 0.183 0.000 1.240 106 V HN 1.414 nan 8.190 nan 0.000 0.444 107 A N -1.933 120.900 122.820 0.022 0.000 2.515 107 A HA 0.709 5.029 4.320 0.000 0.000 0.292 107 A C 0.411 177.951 177.584 -0.073 0.000 1.065 107 A CA 0.075 52.129 52.037 0.029 0.000 0.641 107 A CB 0.199 19.252 19.000 0.088 0.000 1.306 107 A HN 2.643 nan 8.150 nan 0.000 0.441 108 G N -1.611 107.164 108.800 -0.042 0.000 2.160 108 G HA2 0.190 4.150 3.960 0.000 0.000 0.244 108 G HA3 0.190 4.150 3.960 0.000 0.000 0.244 108 G C 0.040 174.856 174.900 -0.139 0.000 1.022 108 G CA 0.711 45.764 45.100 -0.078 0.000 0.741 108 G HN 1.933 nan 8.290 nan 0.000 0.508 109 V N -0.925 118.905 119.914 -0.141 0.000 3.216 109 V HA 0.719 4.839 4.120 0.000 0.000 0.302 109 V C 0.734 176.776 176.094 -0.086 0.000 1.286 109 V CA -0.358 61.832 62.300 -0.184 0.000 1.048 109 V CB 1.787 33.348 31.823 -0.436 0.000 1.081 109 V HN 1.107 nan 8.190 nan 0.000 0.442 110 T N -0.944 113.567 114.554 -0.072 0.000 2.831 110 T HA 0.057 4.407 4.350 0.000 0.000 0.291 110 T C 1.151 175.809 174.700 -0.069 0.000 0.981 110 T CA 0.823 62.903 62.100 -0.033 0.000 1.174 110 T CB 0.392 69.248 68.868 -0.021 0.000 0.929 110 T HN 1.048 nan 8.240 nan 0.000 0.532 111 E N 2.651 122.814 120.200 -0.061 0.000 2.233 111 E HA -0.280 4.070 4.350 0.000 0.000 0.199 111 E C 1.447 177.882 176.600 -0.275 0.000 1.004 111 E CA 1.458 57.672 56.400 -0.311 0.000 0.819 111 E CB -0.158 29.349 29.700 -0.321 0.000 0.738 111 E HN 0.799 nan 8.360 nan 0.000 0.478 112 E N 0.829 120.955 120.200 -0.124 0.000 2.026 112 E HA -0.277 4.073 4.350 0.000 0.000 0.206 112 E C 2.157 178.719 176.600 -0.064 0.000 1.028 112 E CA 1.844 58.200 56.400 -0.072 0.000 0.845 112 E CB -0.445 29.244 29.700 -0.018 0.000 0.772 112 E HN 0.312 nan 8.360 nan 0.000 0.462 113 Q N 0.275 120.061 119.800 -0.023 0.000 2.030 113 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 113 Q C 2.091 178.024 176.000 -0.111 0.000 0.986 113 Q CA 1.966 57.785 55.803 0.027 0.000 0.843 113 Q CB -0.875 27.931 28.738 0.113 0.000 0.904 113 Q HN 0.352 nan 8.270 nan 0.000 0.420 114 A N 0.123 122.865 122.820 -0.129 0.000 1.896 114 A HA -0.335 3.985 4.320 0.000 0.000 0.220 114 A C 2.188 179.663 177.584 -0.182 0.000 1.206 114 A CA 2.385 54.346 52.037 -0.126 0.000 0.647 114 A CB -0.832 18.049 19.000 -0.198 0.000 0.828 114 A HN 0.492 nan 8.150 nan 0.000 0.455 115 M N -1.399 118.041 119.600 -0.268 0.000 2.108 115 M HA -0.184 4.296 4.480 0.000 0.000 0.261 115 M C 1.970 178.195 176.300 -0.125 0.000 1.066 115 M CA 2.201 57.375 55.300 -0.211 0.000 1.107 115 M CB -0.117 32.352 32.600 -0.217 0.000 1.356 115 M HN 0.506 nan 8.290 nan 0.000 0.406 116 E N -0.176 119.969 120.200 -0.092 0.000 2.347 116 E HA -0.040 4.310 4.350 0.000 0.000 0.196 116 E C 1.495 178.062 176.600 -0.055 0.000 1.008 116 E CA 1.269 57.684 56.400 0.024 0.000 0.852 116 E CB -0.051 29.783 29.700 0.224 0.000 0.783 116 E HN 0.508 nan 8.360 nan 0.000 0.505 117 A N 0.159 122.768 122.820 -0.352 0.000 1.861 117 A HA 0.047 4.367 4.320 0.000 0.000 0.212 117 A C 2.058 179.513 177.584 -0.216 0.000 1.199 117 A CA 0.741 52.527 52.037 -0.418 0.000 0.613 117 A CB -0.486 18.259 19.000 -0.426 0.000 0.846 117 A HN 0.296 nan 8.150 nan 0.000 0.446 118 L N -0.645 120.476 121.223 -0.169 0.000 2.353 118 L HA -0.112 4.228 4.340 0.000 0.000 0.220 118 L C 2.655 179.401 176.870 -0.207 0.000 1.133 118 L CA 1.259 55.988 54.840 -0.186 0.000 0.798 118 L CB -0.585 41.422 42.059 -0.087 0.000 0.922 118 L HN 0.485 nan 8.230 nan 0.000 0.445 119 R N 0.644 121.045 120.500 -0.165 0.000 2.055 119 R HA -0.137 4.203 4.340 0.000 0.000 0.228 119 R C 2.376 178.515 176.300 -0.268 0.000 1.143 119 R CA 1.146 57.126 56.100 -0.200 0.000 0.945 119 R CB 0.020 30.265 30.300 -0.092 0.000 0.841 119 R HN 0.086 nan 8.270 nan 0.000 0.429 120 I N 1.530 122.043 120.570 -0.095 0.000 2.087 120 I HA -0.306 3.864 4.170 0.000 0.000 0.240 120 I C 2.560 178.608 176.117 -0.116 0.000 1.054 120 I CA 1.845 63.141 61.300 -0.008 0.000 1.311 120 I CB -1.605 36.412 38.000 0.028 0.000 1.024 120 I HN 0.348 nan 8.210 nan 0.000 0.402 121 A N 0.684 123.368 122.820 -0.227 0.000 1.971 121 A HA -0.225 4.095 4.320 0.000 0.000 0.222 121 A C 2.478 179.894 177.584 -0.280 0.000 1.182 121 A CA 2.250 54.077 52.037 -0.350 0.000 0.649 121 A CB -1.431 17.131 19.000 -0.731 0.000 0.818 121 A HN 0.517 nan 8.150 nan 0.000 0.458 122 G N -1.791 106.834 108.800 -0.292 0.000 2.408 122 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 122 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 122 G C 1.352 176.158 174.900 -0.156 0.000 1.150 122 G CA 0.949 45.910 45.100 -0.233 0.000 0.776 122 G HN 0.690 nan 8.290 nan 0.000 0.542 123 H N 0.588 119.629 119.070 -0.048 0.000 2.545 123 H HA 0.073 4.629 4.556 0.000 0.000 0.282 123 H C 1.855 177.169 175.328 -0.024 0.000 1.020 123 H CA 0.853 56.883 56.048 -0.030 0.000 1.243 123 H CB 0.333 30.077 29.762 -0.030 0.000 1.377 123 H HN 0.281 nan 8.280 nan 0.000 0.581 124 K N 0.350 120.782 120.400 0.054 0.000 2.361 124 K HA 0.188 4.508 4.320 0.000 0.000 0.194 124 K C 0.715 177.344 176.600 0.049 0.000 1.032 124 K CA 0.065 56.377 56.287 0.042 0.000 1.048 124 K CB 0.930 33.437 32.500 0.013 0.000 0.842 124 K HN 0.200 nan 8.250 nan 0.000 0.526 125 L N 3.016 124.264 121.223 0.041 0.000 2.343 125 L HA 0.223 4.563 4.340 0.000 0.000 0.275 125 L C -1.314 175.583 176.870 0.045 0.000 1.056 125 L CA -1.714 53.162 54.840 0.060 0.000 0.804 125 L CB 1.228 43.333 42.059 0.077 0.000 1.203 125 L HN -0.176 nan 8.230 nan 0.000 0.440 126 P HA 0.039 nan 4.420 nan 0.000 0.242 126 P C 0.028 177.337 177.300 0.014 0.000 1.197 126 P CA 0.948 64.060 63.100 0.020 0.000 0.765 126 P CB 0.264 31.969 31.700 0.009 0.000 0.936 127 I N -1.392 119.192 120.570 0.024 0.000 3.445 127 I HA 0.392 4.562 4.170 0.000 0.000 0.303 127 I C 0.308 176.435 176.117 0.017 0.000 1.129 127 I CA -1.607 59.704 61.300 0.017 0.000 0.989 127 I CB 1.609 39.623 38.000 0.023 0.000 1.314 127 I HN -0.438 nan 8.210 nan 0.000 0.488 128 K N 1.719 122.127 120.400 0.013 0.000 2.211 128 K HA 0.389 4.709 4.320 0.000 0.000 0.275 128 K C -0.187 176.417 176.600 0.005 0.000 1.024 128 K CA -0.414 55.878 56.287 0.008 0.000 0.887 128 K CB 1.727 34.232 32.500 0.009 0.000 1.084 128 K HN 0.766 nan 8.250 nan 0.000 0.463 129 T N -0.522 114.025 114.554 -0.011 0.000 2.994 129 T HA 0.276 4.626 4.350 0.000 0.000 0.322 129 T C 0.067 174.766 174.700 -0.002 0.000 1.199 129 T CA -0.579 61.516 62.100 -0.008 0.000 0.945 129 T CB 0.677 69.519 68.868 -0.043 0.000 1.754 129 T HN 0.622 nan 8.240 nan 0.000 0.571 130 K N 0.350 120.752 120.400 0.003 0.000 2.393 130 K HA 0.137 4.457 4.320 0.000 0.000 0.257 130 K C -1.032 175.585 176.600 0.028 0.000 1.657 130 K CA -0.402 55.893 56.287 0.013 0.000 0.811 130 K CB -0.280 32.232 32.500 0.020 0.000 1.403 130 K HN 0.683 nan 8.250 nan 0.000 0.424 131 I N 2.891 123.473 120.570 0.020 0.000 3.015 131 I HA -0.112 4.058 4.170 0.000 0.000 0.309 131 I C 0.522 176.687 176.117 0.081 0.000 1.229 131 I CA 0.333 61.661 61.300 0.047 0.000 1.430 131 I CB 0.231 38.245 38.000 0.024 0.000 1.347 131 I HN 0.096 nan 8.210 nan 0.000 0.544 132 V N 7.764 127.744 119.914 0.109 0.000 2.716 132 V HA 0.261 4.381 4.120 0.000 0.000 0.304 132 V C 1.220 177.422 176.094 0.179 0.000 1.053 132 V CA -0.614 61.755 62.300 0.114 0.000 0.984 132 V CB 1.756 33.633 31.823 0.089 0.000 1.021 132 V HN 0.732 nan 8.190 nan 0.000 0.467 133 R N 1.918 122.506 120.500 0.146 0.000 2.051 133 R HA 0.169 4.509 4.340 0.000 0.000 0.225 133 R C 1.162 177.408 176.300 -0.089 0.000 1.155 133 R CA 1.531 57.716 56.100 0.142 0.000 0.945 133 R CB -0.150 30.214 30.300 0.106 0.000 0.840 133 R HN 0.748 nan 8.270 nan 0.000 0.432 134 R N 0.745 121.220 120.500 -0.041 0.000 2.219 134 R HA -0.063 4.277 4.340 0.000 0.000 0.375 134 R C -1.611 174.686 176.300 -0.004 0.000 0.913 134 R CA 0.200 56.259 56.100 -0.067 0.000 0.681 134 R CB -1.453 28.721 30.300 -0.210 0.000 1.835 134 R HN 0.168 nan 8.270 nan 0.000 0.440 135 D N 1.331 121.773 120.400 0.070 0.000 2.658 135 D HA 0.010 4.650 4.640 0.000 0.000 0.230 135 D C 0.915 177.292 176.300 0.129 0.000 1.118 135 D CA 1.311 55.401 54.000 0.151 0.000 0.848 135 D CB 0.888 41.884 40.800 0.327 0.000 1.160 135 D HN 0.412 nan 8.370 nan 0.000 0.497 136 A N 3.090 125.910 122.820 0.001 0.000 3.004 136 A HA 0.001 4.321 4.320 0.000 0.000 0.254 136 A C 0.181 177.655 177.584 -0.184 0.000 1.857 136 A CA 0.154 52.145 52.037 -0.077 0.000 1.460 136 A CB -0.815 18.116 19.000 -0.115 0.000 0.963 136 A HN 0.646 nan 8.150 nan 0.000 0.624 137 Y N 0.515 120.797 120.300 -0.030 0.000 2.353 137 Y HA 0.058 4.608 4.550 0.000 0.000 0.294 137 Y C 0.547 176.425 175.900 -0.037 0.000 1.135 137 Y CA 0.226 58.299 58.100 -0.045 0.000 1.176 137 Y CB 0.066 38.483 38.460 -0.072 0.000 1.124 137 Y HN 0.712 nan 8.280 nan 0.000 0.537 138 D N 1.424 121.903 120.400 0.132 0.000 6.987 138 D HA -0.208 4.432 4.640 0.000 0.000 0.083 138 D C 0.350 176.689 176.300 0.065 0.000 0.967 138 D CA 0.626 54.678 54.000 0.087 0.000 0.738 138 D CB 0.192 41.027 40.800 0.058 0.000 1.484 138 D HN 0.340 nan 8.370 nan 0.000 0.835 139 E N 2.603 122.847 120.200 0.074 0.000 1.983 139 E HA -0.056 4.294 4.350 0.000 0.000 0.202 139 E C 1.283 177.911 176.600 0.047 0.000 0.944 139 E CA 1.029 57.463 56.400 0.057 0.000 0.903 139 E CB -0.984 28.762 29.700 0.076 0.000 0.843 139 E HN 0.779 nan 8.360 nan 0.000 0.542 140 A N 1.950 124.802 122.820 0.054 0.000 3.052 140 A HA 0.054 4.374 4.320 0.000 0.000 0.285 140 A C 0.548 178.152 177.584 0.034 0.000 1.928 140 A CA 0.779 52.840 52.037 0.040 0.000 1.453 140 A CB -1.024 18.002 19.000 0.044 0.000 0.970 140 A HN 0.384 nan 8.150 nan 0.000 0.603 141 Q N 0.000 119.814 119.800 0.024 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 141 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481