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 1foc_1_A DATA FIRST_RESID 4 DATA SEQUENCE GAKIYAQCAG CHQQNGQGIP GAFPPLAGHV AEILAKEGGR EYLILVLLYG DATA SEQUENCE LQGQIEVKGM KYNGVMSSFA QLKDEEIAAV LNHIATAWGD AKKVKGFKPF DATA SEQUENCE TAEEVKKLRA KKLTPQQVLA ERKKLGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 4 G C 0.000 175.012 174.900 0.187 0.000 0.946 4 G CA 0.000 45.148 45.100 0.080 0.000 0.502 5 A N -0.599 122.348 122.820 0.213 0.000 2.452 5 A HA 0.303 4.624 4.320 0.002 0.000 0.147 5 A C 1.645 179.361 177.584 0.220 0.000 1.842 5 A CA 1.138 53.419 52.037 0.407 0.000 1.336 5 A CB -0.198 18.951 19.000 0.248 0.000 1.524 5 A HN 0.106 nan 8.150 nan 0.000 0.369 6 K N 1.201 121.682 120.400 0.134 0.000 2.001 6 K HA 0.172 4.493 4.320 0.002 0.000 0.208 6 K C 1.497 178.157 176.600 0.099 0.000 1.048 6 K CA 1.760 58.106 56.287 0.099 0.000 0.932 6 K CB -0.646 31.893 32.500 0.065 0.000 0.715 6 K HN 0.536 nan 8.250 nan 0.000 0.437 7 I N 0.140 120.757 120.570 0.080 0.000 2.065 7 I HA -0.404 3.767 4.170 0.002 0.000 0.236 7 I C 2.169 178.312 176.117 0.043 0.000 1.028 7 I CA 1.849 63.178 61.300 0.049 0.000 1.299 7 I CB -0.402 37.607 38.000 0.015 0.000 1.015 7 I HN 0.129 nan 8.210 nan 0.000 0.396 8 Y N 1.138 121.368 120.300 -0.117 0.000 2.332 8 Y HA -0.364 4.188 4.550 0.002 0.000 0.283 8 Y C 2.245 178.114 175.900 -0.051 0.000 1.186 8 Y CA 1.485 59.480 58.100 -0.175 0.000 1.266 8 Y CB -0.143 38.071 38.460 -0.409 0.000 0.973 8 Y HN 0.232 nan 8.280 nan 0.000 0.548 9 A N -0.628 122.283 122.820 0.153 0.000 1.984 9 A HA -0.031 4.290 4.320 0.002 0.000 0.214 9 A C 2.190 179.805 177.584 0.052 0.000 1.173 9 A CA 1.199 53.312 52.037 0.126 0.000 0.673 9 A CB -1.231 17.852 19.000 0.139 0.000 0.830 9 A HN 0.519 nan 8.150 nan 0.000 0.453 10 Q N -1.179 118.648 119.800 0.046 0.000 2.217 10 Q HA -0.208 4.133 4.340 0.002 0.000 0.209 10 Q C 1.538 177.554 176.000 0.027 0.000 0.988 10 Q CA 1.738 57.566 55.803 0.042 0.000 0.878 10 Q CB -1.557 27.218 28.738 0.061 0.000 0.909 10 Q HN 0.836 nan 8.270 nan 0.000 0.424 11 C N 0.741 120.046 119.300 0.009 0.000 2.335 11 C HA 0.805 5.266 4.460 0.002 0.000 0.318 11 C C 0.348 175.301 174.990 -0.061 0.000 1.150 11 C CA -0.879 58.129 59.018 -0.016 0.000 1.466 11 C CB -0.220 27.524 27.740 0.007 0.000 2.024 11 C HN 0.762 nan 8.230 nan 0.000 0.429 12 A N 4.824 127.624 122.820 -0.035 0.000 2.454 12 A HA 0.699 5.021 4.320 0.002 0.000 0.260 12 A C 0.970 178.507 177.584 -0.078 0.000 1.106 12 A CA 1.008 53.025 52.037 -0.033 0.000 0.780 12 A CB -0.257 18.745 19.000 0.003 0.000 1.044 12 A HN 2.302 nan 8.150 nan 0.000 0.498 13 G N 0.483 109.213 108.800 -0.117 0.000 2.301 13 G HA2 0.196 4.157 3.960 0.002 0.000 0.194 13 G HA3 0.196 4.157 3.960 0.002 0.000 0.194 13 G C 0.698 175.324 174.900 -0.458 0.000 1.266 13 G CA 0.046 45.022 45.100 -0.206 0.000 1.210 13 G HN 1.945 nan 8.290 nan 0.000 0.524 14 C N -1.627 117.141 119.300 -0.886 0.000 5.885 14 C HA -0.243 4.218 4.460 0.002 0.000 0.328 14 C C 1.617 175.705 174.990 -1.503 0.000 2.433 14 C CA 2.003 59.950 59.018 -1.786 0.000 2.197 14 C CB -1.887 25.397 27.740 -0.761 0.000 3.236 14 C HN 0.938 nan 8.230 nan 0.000 0.260 15 H N 1.446 120.184 119.070 -0.553 0.000 2.537 15 H HA 0.275 4.832 4.556 0.002 0.000 0.295 15 H C 0.514 175.820 175.328 -0.037 0.000 1.054 15 H CA 0.846 56.782 56.048 -0.188 0.000 1.156 15 H CB 0.007 29.762 29.762 -0.011 0.000 1.468 15 H HN 0.618 nan 8.280 nan 0.000 0.551 16 Q N 0.122 119.895 119.800 -0.046 0.000 3.246 16 Q HA -0.271 4.070 4.340 0.002 0.000 0.026 16 Q C 1.452 177.602 176.000 0.249 0.000 1.717 16 Q CA 0.738 56.574 55.803 0.055 0.000 0.236 16 Q CB -0.052 28.686 28.738 0.001 0.000 0.602 16 Q HN 0.576 nan 8.270 nan 0.000 0.322 17 Q N 1.335 121.263 119.800 0.213 0.000 2.217 17 Q HA -0.303 4.038 4.340 0.002 0.000 0.209 17 Q C 0.965 177.119 176.000 0.257 0.000 0.988 17 Q CA 2.108 58.085 55.803 0.290 0.000 0.878 17 Q CB 0.008 28.854 28.738 0.180 0.000 0.909 17 Q HN 0.740 nan 8.270 nan 0.000 0.424 18 N N -0.969 117.745 118.700 0.023 0.000 2.457 18 N HA -0.010 4.731 4.740 0.002 0.000 0.180 18 N C 1.364 176.175 175.510 -1.165 0.000 1.050 18 N CA 1.236 54.103 53.050 -0.305 0.000 0.906 18 N CB -0.022 38.316 38.487 -0.249 0.000 0.968 18 N HN 0.444 nan 8.380 nan 0.000 0.445 19 G N 0.807 108.976 108.800 -1.052 0.000 2.268 19 G HA2 -0.416 3.545 3.960 0.002 0.000 0.240 19 G HA3 -0.416 3.545 3.960 0.002 0.000 0.240 19 G C 0.833 175.307 174.900 -0.709 0.000 1.010 19 G CA 0.508 44.489 45.100 -1.865 0.000 0.618 19 G HN 0.507 nan 8.290 nan 0.000 0.516 20 Q N 0.761 120.271 119.800 -0.483 0.000 2.224 20 Q HA 0.273 4.614 4.340 0.002 0.000 0.203 20 Q C 2.245 178.196 176.000 -0.082 0.000 0.970 20 Q CA 1.945 57.621 55.803 -0.213 0.000 0.865 20 Q CB -0.450 28.196 28.738 -0.153 0.000 0.922 20 Q HN 1.903 nan 8.270 nan 0.000 0.445 21 G N 1.058 109.812 108.800 -0.077 0.000 2.574 21 G HA2 -0.347 3.614 3.960 0.002 0.000 0.301 21 G HA3 -0.347 3.614 3.960 0.002 0.000 0.301 21 G C 0.266 175.182 174.900 0.027 0.000 1.166 21 G CA 0.252 45.368 45.100 0.027 0.000 0.971 21 G HN 0.512 nan 8.290 nan 0.000 0.542 22 I N 1.266 121.914 120.570 0.131 0.000 2.788 22 I HA 0.237 4.408 4.170 0.002 0.000 0.310 22 I C -2.511 173.728 176.117 0.203 0.000 1.591 22 I CA -1.140 60.254 61.300 0.156 0.000 0.773 22 I CB 1.562 39.654 38.000 0.154 0.000 2.033 22 I HN 0.197 nan 8.210 nan 0.000 0.575 23 P HA -0.089 nan 4.420 nan 0.000 0.264 23 P C 0.853 178.190 177.300 0.062 0.000 1.139 23 P CA 1.882 65.091 63.100 0.181 0.000 0.754 23 P CB 0.394 32.167 31.700 0.121 0.000 0.737 24 G N 2.070 110.835 108.800 -0.057 0.000 2.481 24 G HA2 -0.091 3.870 3.960 0.002 0.000 0.200 24 G HA3 -0.091 3.870 3.960 0.002 0.000 0.200 24 G C 0.661 175.400 174.900 -0.268 0.000 1.012 24 G CA 0.537 45.512 45.100 -0.208 0.000 0.676 24 G HN 0.759 nan 8.290 nan 0.000 0.488 25 A N -0.947 121.801 122.820 -0.121 0.000 2.141 25 A HA 0.796 5.117 4.320 0.002 0.000 0.196 25 A C 0.127 177.483 177.584 -0.379 0.000 1.502 25 A CA 0.561 52.395 52.037 -0.338 0.000 1.075 25 A CB 0.546 19.211 19.000 -0.560 0.000 1.217 25 A HN 0.626 nan 8.150 nan 0.000 0.477 26 F N 0.904 120.959 119.950 0.174 0.000 2.551 26 F HA 0.551 5.080 4.527 0.002 0.000 0.316 26 F C -2.550 173.292 175.800 0.070 0.000 1.089 26 F CA -2.637 55.334 58.000 -0.049 0.000 0.915 26 F CB 2.131 40.849 39.000 -0.471 0.000 1.186 26 F HN -0.101 nan 8.300 nan 0.000 0.456 27 P HA 0.253 nan 4.420 nan 0.000 0.278 27 P C -2.828 174.449 177.300 -0.038 0.000 1.258 27 P CA -2.141 60.672 63.100 -0.478 0.000 0.811 27 P CB 0.654 31.769 31.700 -0.975 0.000 1.063 28 P HA 0.154 nan 4.420 nan 0.000 0.265 28 P C 0.787 178.041 177.300 -0.076 0.000 1.222 28 P CA 0.361 63.419 63.100 -0.070 0.000 0.767 28 P CB 0.034 31.697 31.700 -0.061 0.000 0.801 29 L N 2.704 123.931 121.223 0.007 0.000 2.270 29 L HA 0.054 4.396 4.340 0.002 0.000 0.210 29 L C 1.298 178.304 176.870 0.227 0.000 1.104 29 L CA 0.197 55.111 54.840 0.123 0.000 0.804 29 L CB -0.636 41.575 42.059 0.253 0.000 0.937 29 L HN 0.315 nan 8.230 nan 0.000 0.450 30 A N 1.077 123.892 122.820 -0.008 0.000 2.522 30 A HA 0.198 4.520 4.320 0.002 0.000 0.275 30 A C 1.617 179.273 177.584 0.120 0.000 1.058 30 A CA 0.883 52.883 52.037 -0.061 0.000 0.880 30 A CB -1.036 17.814 19.000 -0.249 0.000 0.946 30 A HN 0.663 nan 8.150 nan 0.000 0.526 31 G N 2.250 111.184 108.800 0.223 0.000 2.826 31 G HA2 -0.496 3.466 3.960 0.002 0.000 0.235 31 G HA3 -0.496 3.466 3.960 0.002 0.000 0.235 31 G C 1.145 176.123 174.900 0.129 0.000 1.159 31 G CA 1.820 47.011 45.100 0.151 0.000 0.756 31 G HN 1.587 nan 8.290 nan 0.000 0.525 32 H N 0.858 119.956 119.070 0.046 0.000 2.394 32 H HA 0.026 4.583 4.556 0.002 0.000 0.297 32 H C 2.636 177.975 175.328 0.018 0.000 1.113 32 H CA 2.497 58.558 56.048 0.023 0.000 1.277 32 H CB -0.201 29.566 29.762 0.008 0.000 1.370 32 H HN 0.359 nan 8.280 nan 0.000 0.506 33 V N 0.610 120.622 119.914 0.163 0.000 2.546 33 V HA -0.340 3.781 4.120 0.002 0.000 0.254 33 V C 2.575 178.627 176.094 -0.069 0.000 1.076 33 V CA 1.585 63.910 62.300 0.041 0.000 1.087 33 V CB -1.236 30.628 31.823 0.068 0.000 0.674 33 V HN 0.758 nan 8.190 nan 0.000 0.470 34 A N 0.831 123.612 122.820 -0.065 0.000 1.835 34 A HA -0.263 4.059 4.320 0.002 0.000 0.215 34 A C 1.990 179.497 177.584 -0.128 0.000 1.199 34 A CA 1.824 53.796 52.037 -0.110 0.000 0.615 34 A CB -0.716 18.239 19.000 -0.074 0.000 0.838 34 A HN 0.674 nan 8.150 nan 0.000 0.444 35 E N 0.157 120.271 120.200 -0.143 0.000 2.401 35 E HA -0.194 4.157 4.350 0.002 0.000 0.204 35 E C 1.360 177.857 176.600 -0.172 0.000 1.036 35 E CA 1.532 57.837 56.400 -0.157 0.000 0.856 35 E CB -0.505 29.089 29.700 -0.178 0.000 0.770 35 E HN 0.747 nan 8.360 nan 0.000 0.527 36 I N -0.467 119.983 120.570 -0.199 0.000 3.854 36 I HA 0.033 4.204 4.170 0.002 0.000 0.312 36 I C 1.838 177.926 176.117 -0.048 0.000 1.273 36 I CA 0.045 61.277 61.300 -0.113 0.000 1.298 36 I CB 0.227 38.156 38.000 -0.119 0.000 1.071 36 I HN 0.072 nan 8.210 nan 0.000 0.428 37 L N 0.519 121.690 121.223 -0.086 0.000 2.477 37 L HA 0.206 4.547 4.340 0.002 0.000 0.220 37 L C 2.275 179.099 176.870 -0.076 0.000 1.106 37 L CA 0.404 55.191 54.840 -0.088 0.000 0.851 37 L CB 0.012 41.956 42.059 -0.191 0.000 0.994 37 L HN 0.203 nan 8.230 nan 0.000 0.462 38 A N 0.201 122.980 122.820 -0.069 0.000 2.582 38 A HA -0.079 4.242 4.320 0.002 0.000 0.183 38 A C 0.496 178.072 177.584 -0.013 0.000 1.414 38 A CA 0.252 52.265 52.037 -0.041 0.000 0.708 38 A CB -0.531 18.445 19.000 -0.039 0.000 1.020 38 A HN 0.268 nan 8.150 nan 0.000 0.517 39 K N 1.288 121.683 120.400 -0.008 0.000 2.345 39 K HA -0.132 4.190 4.320 0.002 0.000 0.243 39 K C -0.456 176.158 176.600 0.023 0.000 1.157 39 K CA 0.437 56.728 56.287 0.007 0.000 1.198 39 K CB -0.355 32.148 32.500 0.006 0.000 0.724 39 K HN 0.444 nan 8.250 nan 0.000 0.514 40 E N 0.701 120.916 120.200 0.024 0.000 2.481 40 E HA -0.023 4.328 4.350 0.002 0.000 0.263 40 E C 1.373 178.000 176.600 0.045 0.000 0.992 40 E CA 1.824 58.244 56.400 0.035 0.000 0.938 40 E CB 0.480 30.197 29.700 0.028 0.000 0.933 40 E HN 0.674 nan 8.360 nan 0.000 0.453 41 G N 2.062 110.898 108.800 0.061 0.000 2.420 41 G HA2 -0.326 3.635 3.960 0.002 0.000 0.221 41 G HA3 -0.326 3.635 3.960 0.002 0.000 0.221 41 G C 1.347 176.315 174.900 0.114 0.000 1.117 41 G CA 0.477 45.623 45.100 0.076 0.000 0.657 41 G HN 0.872 nan 8.290 nan 0.000 0.512 42 G N 1.634 110.501 108.800 0.111 0.000 2.728 42 G HA2 -0.337 3.624 3.960 0.002 0.000 0.224 42 G HA3 -0.337 3.624 3.960 0.002 0.000 0.224 42 G C 1.673 176.658 174.900 0.142 0.000 1.139 42 G CA 2.458 47.642 45.100 0.140 0.000 0.761 42 G HN 1.336 nan 8.290 nan 0.000 0.621 43 R N 0.624 121.214 120.500 0.150 0.000 2.235 43 R HA 0.138 4.480 4.340 0.002 0.000 0.213 43 R C 2.040 178.475 176.300 0.225 0.000 1.059 43 R CA 1.432 57.688 56.100 0.260 0.000 0.997 43 R CB -0.335 30.136 30.300 0.285 0.000 0.884 43 R HN 0.497 nan 8.270 nan 0.000 0.462 44 E N 0.610 120.903 120.200 0.154 0.000 2.046 44 E HA -0.211 4.140 4.350 0.002 0.000 0.190 44 E C 1.587 178.274 176.600 0.144 0.000 0.982 44 E CA 1.017 57.489 56.400 0.120 0.000 0.800 44 E CB -0.452 29.310 29.700 0.104 0.000 0.756 44 E HN 0.249 nan 8.360 nan 0.000 0.449 45 Y N 2.205 122.516 120.300 0.018 0.000 2.128 45 Y HA -0.195 4.356 4.550 0.003 0.000 0.284 45 Y C 1.869 177.754 175.900 -0.025 0.000 1.154 45 Y CA 1.196 59.300 58.100 0.006 0.000 1.149 45 Y CB -0.601 37.867 38.460 0.014 0.000 0.976 45 Y HN -0.037 nan 8.280 nan 0.000 0.505 46 L N -0.394 120.775 121.223 -0.090 0.000 1.943 46 L HA -0.307 4.035 4.340 0.002 0.000 0.215 46 L C 2.520 179.241 176.870 -0.248 0.000 1.074 46 L CA 1.608 56.280 54.840 -0.280 0.000 0.759 46 L CB -0.957 40.980 42.059 -0.204 0.000 0.888 46 L HN 0.143 nan 8.230 nan 0.000 0.433 47 I N 0.006 120.447 120.570 -0.215 0.000 2.188 47 I HA -0.423 3.749 4.170 0.002 0.000 0.246 47 I C 2.525 178.517 176.117 -0.209 0.000 1.033 47 I CA 1.959 63.132 61.300 -0.212 0.000 1.307 47 I CB -1.462 36.476 38.000 -0.103 0.000 1.005 47 I HN 0.326 nan 8.210 nan 0.000 0.421 48 L N 0.087 121.234 121.223 -0.126 0.000 1.924 48 L HA -0.243 4.099 4.340 0.002 0.000 0.222 48 L C 2.717 179.498 176.870 -0.149 0.000 1.081 48 L CA 1.569 56.335 54.840 -0.124 0.000 0.780 48 L CB -1.072 41.062 42.059 0.125 0.000 0.891 48 L HN 0.034 nan 8.230 nan 0.000 0.434 49 V N 0.522 120.403 119.914 -0.056 0.000 2.265 49 V HA -0.401 3.720 4.120 0.002 0.000 0.260 49 V C 2.382 178.446 176.094 -0.051 0.000 1.084 49 V CA 2.630 64.898 62.300 -0.053 0.000 1.086 49 V CB -0.754 30.955 31.823 -0.191 0.000 0.704 49 V HN 0.399 nan 8.190 nan 0.000 0.457 50 L N -1.773 119.363 121.223 -0.146 0.000 2.217 50 L HA -0.102 4.240 4.340 0.002 0.000 0.211 50 L C 2.350 179.214 176.870 -0.010 0.000 1.107 50 L CA 1.164 55.932 54.840 -0.121 0.000 0.783 50 L CB -0.530 41.341 42.059 -0.314 0.000 0.919 50 L HN 0.321 nan 8.230 nan 0.000 0.442 51 L N -1.444 119.693 121.223 -0.144 0.000 2.068 51 L HA -0.149 4.192 4.340 0.002 0.000 0.204 51 L C 2.395 179.257 176.870 -0.013 0.000 1.076 51 L CA 1.186 55.892 54.840 -0.225 0.000 0.753 51 L CB -0.112 41.560 42.059 -0.644 0.000 0.910 51 L HN 0.165 nan 8.230 nan 0.000 0.439 52 Y N -0.777 119.566 120.300 0.071 0.000 2.522 52 Y HA 0.425 4.977 4.550 0.002 0.000 0.277 52 Y C 1.208 177.159 175.900 0.084 0.000 1.104 52 Y CA 0.074 58.218 58.100 0.073 0.000 1.260 52 Y CB -0.307 38.194 38.460 0.068 0.000 1.151 52 Y HN 0.144 nan 8.280 nan 0.000 0.539 53 G N 0.547 109.487 108.800 0.234 0.000 2.570 53 G HA2 0.171 4.132 3.960 0.002 0.000 0.686 53 G HA3 0.171 4.132 3.960 0.002 0.000 0.686 53 G C -1.891 173.122 174.900 0.189 0.000 1.257 53 G CA -0.512 44.703 45.100 0.191 0.000 0.846 53 G HN 0.317 nan 8.290 nan 0.000 0.627 54 L N -0.569 120.752 121.223 0.163 0.000 2.540 54 L HA 0.969 5.310 4.340 0.002 0.000 0.256 54 L C -0.460 176.489 176.870 0.132 0.000 1.001 54 L CA -0.415 54.526 54.840 0.168 0.000 0.843 54 L CB 1.942 44.123 42.059 0.204 0.000 1.436 54 L HN 1.106 nan 8.230 nan 0.000 0.410 55 Q N 1.097 120.968 119.800 0.118 0.000 2.832 55 Q HA 0.638 4.979 4.340 0.002 0.000 0.322 55 Q C -1.281 174.769 176.000 0.082 0.000 0.842 55 Q CA -0.771 55.086 55.803 0.090 0.000 0.780 55 Q CB 2.238 31.017 28.738 0.070 0.000 1.411 55 Q HN 1.384 nan 8.270 nan 0.000 0.490 56 G N 2.281 111.119 108.800 0.064 0.000 3.313 56 G HA2 -0.230 3.731 3.960 0.002 0.000 0.563 56 G HA3 -0.230 3.731 3.960 0.002 0.000 0.563 56 G C -0.383 174.556 174.900 0.065 0.000 1.037 56 G CA 0.421 45.555 45.100 0.056 0.000 0.848 56 G HN 0.612 nan 8.290 nan 0.000 0.416 57 Q N 1.012 120.847 119.800 0.058 0.000 3.102 57 Q HA 0.118 4.459 4.340 0.002 0.000 0.402 57 Q C 0.878 176.926 176.000 0.080 0.000 1.186 57 Q CA 1.408 57.250 55.803 0.066 0.000 1.124 57 Q CB 0.176 28.939 28.738 0.043 0.000 1.200 57 Q HN 1.590 nan 8.270 nan 0.000 0.517 58 I N -0.532 120.103 120.570 0.109 0.000 3.093 58 I HA 0.618 4.789 4.170 0.002 0.000 0.308 58 I C -1.665 174.543 176.117 0.152 0.000 1.303 58 I CA -1.089 60.280 61.300 0.115 0.000 0.975 58 I CB 2.360 40.430 38.000 0.117 0.000 1.286 58 I HN 0.761 nan 8.210 nan 0.000 0.459 59 E N 2.121 122.402 120.200 0.135 0.000 2.238 59 E HA 0.748 5.100 4.350 0.002 0.000 0.267 59 E C -1.979 174.708 176.600 0.145 0.000 0.887 59 E CA -0.758 55.735 56.400 0.155 0.000 0.769 59 E CB 2.632 32.397 29.700 0.110 0.000 1.187 59 E HN 0.562 nan 8.360 nan 0.000 0.416 60 V N 5.164 125.169 119.914 0.153 0.000 2.655 60 V HA 0.222 4.343 4.120 0.002 0.000 0.301 60 V C -0.898 175.275 176.094 0.132 0.000 1.082 60 V CA -0.883 61.475 62.300 0.096 0.000 0.899 60 V CB 1.763 33.466 31.823 -0.200 0.000 1.014 60 V HN 0.867 nan 8.190 nan 0.000 0.429 61 K N 4.065 124.558 120.400 0.155 0.000 3.730 61 K HA -0.273 4.048 4.320 0.002 0.000 0.276 61 K C 1.401 178.072 176.600 0.119 0.000 0.904 61 K CA 0.722 57.087 56.287 0.131 0.000 0.741 61 K CB -1.171 31.406 32.500 0.128 0.000 1.542 61 K HN 1.527 nan 8.250 nan 0.000 0.446 62 G N 1.580 110.444 108.800 0.108 0.000 3.209 62 G HA2 -0.464 3.497 3.960 0.002 0.000 0.228 62 G HA3 -0.464 3.497 3.960 0.002 0.000 0.228 62 G C 0.438 175.393 174.900 0.092 0.000 1.262 62 G CA 0.894 46.047 45.100 0.087 0.000 1.033 62 G HN 0.612 nan 8.290 nan 0.000 0.574 63 M N 1.991 121.653 119.600 0.104 0.000 2.303 63 M HA 0.322 4.803 4.480 0.002 0.000 0.350 63 M C 0.452 176.840 176.300 0.148 0.000 1.518 63 M CA 0.384 55.718 55.300 0.056 0.000 1.070 63 M CB 0.268 32.885 32.600 0.028 0.000 1.910 63 M HN 0.267 nan 8.290 nan 0.000 0.458 64 K N 3.877 124.297 120.400 0.033 0.000 2.090 64 K HA 0.435 4.756 4.320 0.002 0.000 0.249 64 K C -1.490 175.101 176.600 -0.016 0.000 0.995 64 K CA -0.399 55.974 56.287 0.143 0.000 0.914 64 K CB 1.118 33.658 32.500 0.067 0.000 1.057 64 K HN 0.564 nan 8.250 nan 0.000 0.462 65 Y N -0.568 119.726 120.300 -0.010 0.000 2.638 65 Y HA 0.180 4.731 4.550 0.002 0.000 0.339 65 Y C 0.656 176.544 175.900 -0.020 0.000 1.084 65 Y CA -0.914 57.169 58.100 -0.028 0.000 1.068 65 Y CB 1.478 39.924 38.460 -0.024 0.000 1.294 65 Y HN 0.722 nan 8.280 nan 0.000 0.480 66 N N -1.091 117.674 118.700 0.109 0.000 1.941 66 N HA 0.138 4.880 4.740 0.002 0.000 0.229 66 N C 0.489 176.025 175.510 0.044 0.000 1.397 66 N CA 0.572 53.660 53.050 0.064 0.000 0.824 66 N CB 0.344 38.844 38.487 0.022 0.000 1.083 66 N HN 0.871 nan 8.380 nan 0.000 0.488 67 G N 0.617 109.433 108.800 0.026 0.000 2.608 67 G HA2 0.200 4.162 3.960 0.002 0.000 0.291 67 G HA3 0.200 4.162 3.960 0.002 0.000 0.291 67 G C 0.031 174.948 174.900 0.028 0.000 1.306 67 G CA 0.452 45.548 45.100 -0.005 0.000 1.085 67 G HN 0.478 nan 8.290 nan 0.000 0.619 68 V N -1.255 118.672 119.914 0.022 0.000 2.881 68 V HA 0.886 5.007 4.120 0.002 0.000 0.316 68 V C -0.275 175.873 176.094 0.088 0.000 1.070 68 V CA -0.896 61.436 62.300 0.054 0.000 0.976 68 V CB 1.868 33.715 31.823 0.039 0.000 1.038 68 V HN 1.060 nan 8.190 nan 0.000 0.446 69 M N 4.388 124.060 119.600 0.120 0.000 2.371 69 M HA 0.637 5.119 4.480 0.002 0.000 0.287 69 M C -0.519 175.872 176.300 0.152 0.000 1.149 69 M CA -0.200 55.202 55.300 0.171 0.000 0.929 69 M CB 2.068 34.798 32.600 0.216 0.000 1.683 69 M HN 1.079 nan 8.290 nan 0.000 0.470 70 S N 2.316 118.105 115.700 0.149 0.000 2.686 70 S HA 0.693 5.165 4.470 0.002 0.000 0.270 70 S C -0.386 174.341 174.600 0.211 0.000 1.194 70 S CA -0.197 58.064 58.200 0.102 0.000 0.990 70 S CB 1.478 64.651 63.200 -0.044 0.000 1.029 70 S HN 0.858 nan 8.310 nan 0.000 0.560 71 S N -0.344 115.463 115.700 0.179 0.000 2.621 71 S HA 0.667 5.138 4.470 0.002 0.000 0.302 71 S C -0.238 174.550 174.600 0.315 0.000 1.093 71 S CA -0.663 57.720 58.200 0.304 0.000 1.017 71 S CB 0.617 63.955 63.200 0.230 0.000 1.077 71 S HN 0.628 nan 8.310 nan 0.000 0.517 72 F N 1.998 121.946 119.950 -0.004 0.000 2.419 72 F HA 0.450 4.978 4.527 0.002 0.000 0.283 72 F C 2.192 177.995 175.800 0.005 0.000 1.044 72 F CA 0.355 58.349 58.000 -0.009 0.000 1.376 72 F CB -1.237 37.742 39.000 -0.035 0.000 1.131 72 F HN 0.816 nan 8.300 nan 0.000 0.585 73 A N 1.000 123.942 122.820 0.204 0.000 2.681 73 A HA -0.329 3.992 4.320 0.002 0.000 0.311 73 A C 1.482 179.126 177.584 0.099 0.000 1.522 73 A CA 1.711 53.817 52.037 0.114 0.000 0.910 73 A CB -1.975 17.116 19.000 0.153 0.000 0.965 73 A HN 0.706 nan 8.150 nan 0.000 0.468 74 Q N -1.366 118.496 119.800 0.104 0.000 2.619 74 Q HA 0.416 4.757 4.340 0.002 0.000 0.230 74 Q C 0.683 176.721 176.000 0.063 0.000 0.871 74 Q CA -0.073 55.775 55.803 0.074 0.000 0.934 74 Q CB -0.414 28.364 28.738 0.068 0.000 1.183 74 Q HN 0.692 nan 8.270 nan 0.000 0.631 75 L N 3.258 124.529 121.223 0.081 0.000 2.653 75 L HA -0.004 4.338 4.340 0.002 0.000 0.288 75 L C -0.243 176.643 176.870 0.027 0.000 1.243 75 L CA 0.034 54.905 54.840 0.051 0.000 0.906 75 L CB -0.308 41.775 42.059 0.039 0.000 1.154 75 L HN -0.015 nan 8.230 nan 0.000 0.498 76 K N 2.203 122.615 120.400 0.020 0.000 2.355 76 K HA 0.013 4.334 4.320 0.002 0.000 0.270 76 K C 0.925 177.526 176.600 0.002 0.000 1.003 76 K CA -0.262 56.034 56.287 0.015 0.000 0.957 76 K CB 0.288 32.797 32.500 0.015 0.000 0.939 76 K HN 0.456 nan 8.250 nan 0.000 0.482 77 D N 2.221 122.622 120.400 0.001 0.000 2.360 77 D HA -0.265 4.377 4.640 0.002 0.000 0.192 77 D C 0.789 177.085 176.300 -0.007 0.000 1.025 77 D CA 1.656 55.652 54.000 -0.007 0.000 0.903 77 D CB 0.256 41.059 40.800 0.004 0.000 0.900 77 D HN 0.603 nan 8.370 nan 0.000 0.452 78 E N 0.673 120.874 120.200 0.002 0.000 2.223 78 E HA -0.126 4.225 4.350 0.002 0.000 0.267 78 E C 1.731 178.328 176.600 -0.004 0.000 0.857 78 E CA 0.229 56.633 56.400 0.005 0.000 1.467 78 E CB -0.163 29.542 29.700 0.009 0.000 0.965 78 E HN 0.195 nan 8.360 nan 0.000 0.591 79 E N 0.001 120.201 120.200 -0.000 0.000 2.689 79 E HA -0.347 4.005 4.350 0.002 0.000 0.247 79 E C 1.838 178.417 176.600 -0.035 0.000 1.031 79 E CA 2.143 58.540 56.400 -0.005 0.000 1.400 79 E CB -0.741 28.963 29.700 0.007 0.000 1.296 79 E HN 0.188 nan 8.360 nan 0.000 0.475 80 I N -0.180 120.355 120.570 -0.058 0.000 2.752 80 I HA -0.281 3.890 4.170 0.002 0.000 0.139 80 I C 2.218 178.280 176.117 -0.092 0.000 1.030 80 I CA 1.440 62.668 61.300 -0.119 0.000 1.339 80 I CB -0.638 37.279 38.000 -0.138 0.000 1.168 80 I HN 0.388 nan 8.210 nan 0.000 0.439 81 A N -0.372 122.396 122.820 -0.085 0.000 2.681 81 A HA -0.432 3.889 4.320 0.002 0.000 0.245 81 A C 2.020 179.635 177.584 0.051 0.000 1.778 81 A CA 3.474 55.509 52.037 -0.003 0.000 1.097 81 A CB -2.119 16.902 19.000 0.035 0.000 1.398 81 A HN 0.800 nan 8.150 nan 0.000 0.677 82 A N -2.131 120.700 122.820 0.019 0.000 1.896 82 A HA 0.358 4.679 4.320 0.002 0.000 0.213 82 A C 1.785 179.399 177.584 0.050 0.000 1.306 82 A CA 1.243 53.317 52.037 0.062 0.000 0.626 82 A CB -0.955 18.071 19.000 0.044 0.000 0.994 82 A HN 1.369 nan 8.150 nan 0.000 0.475 83 V N 0.379 120.284 119.914 -0.015 0.000 3.335 83 V HA -0.107 4.015 4.120 0.002 0.000 0.271 83 V C 1.098 177.108 176.094 -0.139 0.000 1.254 83 V CA 1.410 63.672 62.300 -0.064 0.000 1.244 83 V CB -1.262 30.490 31.823 -0.119 0.000 1.027 83 V HN 0.483 nan 8.190 nan 0.000 0.541 84 L N -1.346 119.818 121.223 -0.098 0.000 2.769 84 L HA 0.237 4.579 4.340 0.002 0.000 0.175 84 L C 1.820 178.856 176.870 0.276 0.000 1.099 84 L CA 0.528 55.233 54.840 -0.224 0.000 0.876 84 L CB -0.342 41.167 42.059 -0.917 0.000 1.498 84 L HN 0.169 nan 8.230 nan 0.000 0.499 85 N N -0.152 118.931 118.700 0.638 0.000 2.513 85 N HA -0.217 4.524 4.740 0.002 0.000 0.187 85 N C 1.405 177.048 175.510 0.221 0.000 1.056 85 N CA 1.236 54.618 53.050 0.554 0.000 0.907 85 N CB -0.530 38.158 38.487 0.336 0.000 0.954 85 N HN 0.492 nan 8.380 nan 0.000 0.445 86 H N 0.679 119.750 119.070 0.001 0.000 2.343 86 H HA 0.101 4.658 4.556 0.002 0.000 0.303 86 H C 1.753 176.843 175.328 -0.397 0.000 1.068 86 H CA 0.972 56.904 56.048 -0.194 0.000 1.359 86 H CB 0.080 29.719 29.762 -0.205 0.000 1.402 86 H HN 0.303 nan 8.280 nan 0.000 0.515 87 I N -0.961 119.597 120.570 -0.021 0.000 3.684 87 I HA 0.281 4.452 4.170 0.002 0.000 0.304 87 I C 1.307 177.309 176.117 -0.192 0.000 1.278 87 I CA 0.875 61.989 61.300 -0.310 0.000 1.272 87 I CB -0.054 37.817 38.000 -0.215 0.000 1.029 87 I HN 0.314 nan 8.210 nan 0.000 0.458 88 A N 1.237 124.036 122.820 -0.036 0.000 2.197 88 A HA 0.106 4.427 4.320 0.002 0.000 0.210 88 A C 2.053 179.583 177.584 -0.089 0.000 1.180 88 A CA 1.075 53.098 52.037 -0.022 0.000 0.846 88 A CB -0.337 18.730 19.000 0.111 0.000 0.884 88 A HN 0.589 nan 8.150 nan 0.000 0.487 89 T N -4.619 109.869 114.554 -0.110 0.000 3.125 89 T HA 0.354 4.706 4.350 0.002 0.000 0.252 89 T C 1.555 176.108 174.700 -0.245 0.000 0.981 89 T CA 0.835 62.865 62.100 -0.116 0.000 1.069 89 T CB -0.710 68.120 68.868 -0.064 0.000 1.091 89 T HN 0.622 nan 8.240 nan 0.000 0.460 90 A N 0.806 123.342 122.820 -0.474 0.000 1.941 90 A HA 0.216 4.537 4.320 0.002 0.000 0.207 90 A C 0.449 177.547 177.584 -0.810 0.000 1.467 90 A CA 0.193 51.816 52.037 -0.689 0.000 1.520 90 A CB -1.643 16.661 19.000 -1.160 0.000 0.718 90 A HN 0.786 nan 8.150 nan 0.000 0.608 91 W N -1.944 119.317 121.300 -0.065 0.000 0.576 91 W HA 0.271 4.932 4.660 0.001 0.000 0.139 91 W C 0.644 177.147 176.519 -0.026 0.000 0.615 91 W CA -0.256 57.065 57.345 -0.040 0.000 0.448 91 W CB -1.092 28.353 29.460 -0.025 0.000 0.697 91 W HN 1.074 nan 8.180 nan 0.000 0.346 92 G N 2.275 111.130 108.800 0.092 0.000 3.115 92 G HA2 -0.095 3.866 3.960 0.002 0.000 0.291 92 G HA3 -0.095 3.866 3.960 0.002 0.000 0.291 92 G C -0.431 174.503 174.900 0.057 0.000 1.012 92 G CA 0.539 45.675 45.100 0.061 0.000 0.929 92 G HN 0.176 nan 8.290 nan 0.000 0.413 93 D N 0.555 120.961 120.400 0.010 0.000 2.061 93 D HA 0.254 4.895 4.640 0.002 0.000 0.314 93 D C 2.337 178.597 176.300 -0.068 0.000 1.237 93 D CA 0.672 54.656 54.000 -0.027 0.000 1.206 93 D CB -0.781 40.002 40.800 -0.028 0.000 1.911 93 D HN 1.050 nan 8.370 nan 0.000 0.481 94 A N 0.920 123.713 122.820 -0.045 0.000 2.204 94 A HA -0.199 4.123 4.320 0.002 0.000 0.220 94 A C 1.650 179.299 177.584 0.108 0.000 1.165 94 A CA 1.821 53.922 52.037 0.107 0.000 0.671 94 A CB -0.473 18.734 19.000 0.345 0.000 0.792 94 A HN 0.149 nan 8.150 nan 0.000 0.473 95 K N -0.114 120.309 120.400 0.037 0.000 2.916 95 K HA 0.066 4.387 4.320 0.002 0.000 0.183 95 K C 1.457 178.067 176.600 0.016 0.000 1.138 95 K CA 1.159 57.462 56.287 0.028 0.000 1.346 95 K CB -0.520 31.992 32.500 0.020 0.000 1.866 95 K HN 0.156 nan 8.250 nan 0.000 0.503 96 K N -0.812 119.593 120.400 0.008 0.000 2.635 96 K HA -0.246 4.075 4.320 0.002 0.000 0.203 96 K C 0.787 177.384 176.600 -0.004 0.000 0.873 96 K CA 2.134 58.422 56.287 0.001 0.000 0.919 96 K CB -1.696 30.803 32.500 -0.002 0.000 1.309 96 K HN 0.247 nan 8.250 nan 0.000 0.542 97 V N 2.377 122.278 119.914 -0.023 0.000 2.811 97 V HA -0.032 4.089 4.120 0.002 0.000 0.302 97 V C 0.486 176.598 176.094 0.030 0.000 1.063 97 V CA 0.036 62.320 62.300 -0.026 0.000 1.088 97 V CB 1.054 32.807 31.823 -0.117 0.000 0.982 97 V HN 0.267 nan 8.190 nan 0.000 0.485 98 K N 2.894 123.317 120.400 0.038 0.000 2.414 98 K HA 0.217 4.538 4.320 0.002 0.000 0.272 98 K C 1.034 177.698 176.600 0.107 0.000 0.993 98 K CA 0.454 56.773 56.287 0.053 0.000 0.964 98 K CB 0.090 32.610 32.500 0.034 0.000 0.925 98 K HN 0.920 nan 8.250 nan 0.000 0.487 99 G N 3.849 112.687 108.800 0.064 0.000 2.451 99 G HA2 -0.110 3.852 3.960 0.002 0.000 0.287 99 G HA3 -0.110 3.852 3.960 0.002 0.000 0.287 99 G C -0.030 174.872 174.900 0.003 0.000 0.617 99 G CA -0.103 45.015 45.100 0.031 0.000 2.108 99 G HN 0.552 nan 8.290 nan 0.000 0.531 100 F N 0.469 120.363 119.950 -0.094 0.000 2.518 100 F HA 0.378 4.906 4.527 0.002 0.000 0.359 100 F C 0.871 176.583 175.800 -0.147 0.000 1.118 100 F CA -1.508 56.420 58.000 -0.119 0.000 1.287 100 F CB 0.821 39.730 39.000 -0.151 0.000 1.132 100 F HN 0.193 nan 8.300 nan 0.000 0.587 101 K N 5.183 125.404 120.400 -0.298 0.000 2.448 101 K HA 0.220 4.541 4.320 0.002 0.000 0.278 101 K C -2.337 173.843 176.600 -0.700 0.000 1.009 101 K CA -1.152 54.892 56.287 -0.405 0.000 0.995 101 K CB 0.491 32.880 32.500 -0.184 0.000 0.917 101 K HN 0.453 nan 8.250 nan 0.000 0.481 102 P HA -0.005 nan 4.420 nan 0.000 0.302 102 P C -0.510 176.530 177.300 -0.434 0.000 1.301 102 P CA 0.201 62.869 63.100 -0.719 0.000 0.770 102 P CB 0.264 31.689 31.700 -0.459 0.000 1.458 103 F N -1.960 117.995 119.950 0.010 0.000 2.461 103 F HA 0.622 5.151 4.527 0.002 0.000 0.337 103 F C 0.694 176.490 175.800 -0.008 0.000 1.079 103 F CA 0.077 58.095 58.000 0.030 0.000 1.032 103 F CB 1.322 40.346 39.000 0.039 0.000 1.327 103 F HN 0.173 nan 8.300 nan 0.000 0.491 104 T N -2.276 112.396 114.554 0.197 0.000 2.977 104 T HA 0.493 4.844 4.350 0.002 0.000 0.345 104 T C -0.053 174.689 174.700 0.070 0.000 1.562 104 T CA -0.334 61.821 62.100 0.093 0.000 1.090 104 T CB 1.047 69.944 68.868 0.049 0.000 1.383 104 T HN 0.757 nan 8.240 nan 0.000 0.484 105 A N 1.321 124.166 122.820 0.043 0.000 1.972 105 A HA 0.030 4.351 4.320 0.002 0.000 0.219 105 A C 1.889 179.487 177.584 0.023 0.000 1.169 105 A CA 1.841 53.894 52.037 0.026 0.000 0.635 105 A CB -0.883 18.128 19.000 0.019 0.000 0.810 105 A HN 0.946 nan 8.150 nan 0.000 0.446 106 E N -0.597 119.618 120.200 0.024 0.000 2.106 106 E HA -0.200 4.152 4.350 0.002 0.000 0.192 106 E C 1.932 178.547 176.600 0.026 0.000 0.984 106 E CA 1.157 57.570 56.400 0.022 0.000 0.806 106 E CB -0.128 29.583 29.700 0.019 0.000 0.750 106 E HN 0.834 nan 8.360 nan 0.000 0.458 107 E N 0.688 120.908 120.200 0.034 0.000 2.268 107 E HA -0.131 4.220 4.350 0.002 0.000 0.195 107 E C 1.835 178.451 176.600 0.027 0.000 0.995 107 E CA 0.548 56.972 56.400 0.040 0.000 0.836 107 E CB 0.305 30.044 29.700 0.064 0.000 0.763 107 E HN 0.037 nan 8.360 nan 0.000 0.491 108 V N 0.737 120.661 119.914 0.017 0.000 2.302 108 V HA -0.151 3.970 4.120 0.002 0.000 0.243 108 V C 2.284 178.375 176.094 -0.005 0.000 1.036 108 V CA 1.709 64.002 62.300 -0.010 0.000 1.020 108 V CB -0.299 31.514 31.823 -0.017 0.000 0.657 108 V HN 0.152 nan 8.190 nan 0.000 0.453 109 K N 0.204 120.610 120.400 0.011 0.000 2.288 109 K HA -0.150 4.171 4.320 0.002 0.000 0.201 109 K C 2.106 178.725 176.600 0.031 0.000 1.048 109 K CA 0.822 57.122 56.287 0.022 0.000 0.956 109 K CB -0.089 32.425 32.500 0.024 0.000 0.746 109 K HN 0.326 nan 8.250 nan 0.000 0.461 110 K N 0.487 120.904 120.400 0.028 0.000 2.362 110 K HA -0.153 4.168 4.320 0.002 0.000 0.202 110 K C 1.028 177.654 176.600 0.045 0.000 1.045 110 K CA 1.146 57.454 56.287 0.035 0.000 0.936 110 K CB 0.141 32.661 32.500 0.033 0.000 0.747 110 K HN 0.109 nan 8.250 nan 0.000 0.467 111 L N -0.597 120.650 121.223 0.040 0.000 2.920 111 L HA 0.189 4.530 4.340 0.002 0.000 0.257 111 L C 1.685 178.625 176.870 0.117 0.000 1.150 111 L CA -0.342 54.532 54.840 0.057 0.000 0.959 111 L CB 0.222 42.283 42.059 0.003 0.000 1.321 111 L HN -0.114 nan 8.230 nan 0.000 0.555 112 R N 0.698 121.259 120.500 0.103 0.000 2.159 112 R HA -0.089 4.252 4.340 0.002 0.000 0.237 112 R C 2.098 178.529 176.300 0.219 0.000 1.131 112 R CA 1.237 57.445 56.100 0.180 0.000 0.982 112 R CB -0.733 29.630 30.300 0.105 0.000 0.868 112 R HN 0.391 nan 8.270 nan 0.000 0.453 113 A N 1.981 124.888 122.820 0.145 0.000 1.842 113 A HA -0.222 4.099 4.320 0.002 0.000 0.217 113 A C 1.948 179.602 177.584 0.118 0.000 1.206 113 A CA 1.654 53.753 52.037 0.103 0.000 0.630 113 A CB -0.458 18.588 19.000 0.078 0.000 0.839 113 A HN 0.120 nan 8.150 nan 0.000 0.447 114 K N -0.157 120.341 120.400 0.162 0.000 2.206 114 K HA -0.233 4.089 4.320 0.002 0.000 0.211 114 K C 0.329 176.966 176.600 0.062 0.000 1.047 114 K CA 1.580 57.973 56.287 0.176 0.000 0.933 114 K CB -0.711 32.000 32.500 0.352 0.000 0.721 114 K HN 0.618 nan 8.250 nan 0.000 0.471 115 K N 1.065 121.487 120.400 0.037 0.000 4.753 115 K HA -0.207 4.115 4.320 0.002 0.000 0.281 115 K C 0.179 176.438 176.600 -0.568 0.000 0.743 115 K CA 0.234 56.326 56.287 -0.325 0.000 0.788 115 K CB -0.870 31.554 32.500 -0.126 0.000 1.953 115 K HN 0.156 nan 8.250 nan 0.000 0.400 116 L N 0.091 120.585 121.223 -1.215 0.000 2.687 116 L HA 0.483 4.824 4.340 0.002 0.000 0.252 116 L C 0.967 177.555 176.870 -0.470 0.000 1.115 116 L CA -0.575 53.897 54.840 -0.614 0.000 0.893 116 L CB 1.480 43.462 42.059 -0.127 0.000 1.670 116 L HN 0.524 nan 8.230 nan 0.000 0.531 117 T N -4.389 110.082 114.554 -0.139 0.000 2.916 117 T HA 0.315 4.666 4.350 0.002 0.000 0.305 117 T C -2.406 172.332 174.700 0.063 0.000 1.119 117 T CA -1.658 60.423 62.100 -0.031 0.000 1.008 117 T CB 1.773 70.616 68.868 -0.042 0.000 1.129 117 T HN 0.182 nan 8.240 nan 0.000 0.480 118 P HA -0.234 nan 4.420 nan 0.000 0.221 118 P C 0.840 178.193 177.300 0.087 0.000 1.149 118 P CA 1.516 64.678 63.100 0.104 0.000 0.824 118 P CB 0.093 31.840 31.700 0.079 0.000 0.763 119 Q N -2.541 117.295 119.800 0.060 0.000 2.511 119 Q HA 0.073 4.414 4.340 0.002 0.000 0.236 119 Q C 2.263 178.286 176.000 0.040 0.000 0.893 119 Q CA 0.406 56.236 55.803 0.045 0.000 0.947 119 Q CB -0.708 28.046 28.738 0.027 0.000 1.110 119 Q HN 0.173 nan 8.270 nan 0.000 0.591 120 Q N 0.382 120.204 119.800 0.036 0.000 2.082 120 Q HA -0.198 4.143 4.340 0.002 0.000 0.211 120 Q C 2.109 178.138 176.000 0.048 0.000 1.002 120 Q CA 2.044 57.865 55.803 0.031 0.000 0.868 120 Q CB -0.418 28.336 28.738 0.026 0.000 0.931 120 Q HN 0.265 nan 8.270 nan 0.000 0.414 121 V N 1.140 121.114 119.914 0.099 0.000 2.490 121 V HA -0.244 3.877 4.120 0.002 0.000 0.250 121 V C 2.317 178.447 176.094 0.060 0.000 1.061 121 V CA 1.474 63.855 62.300 0.134 0.000 1.064 121 V CB -0.634 31.328 31.823 0.232 0.000 0.670 121 V HN 0.258 nan 8.190 nan 0.000 0.461 122 L N 1.077 122.333 121.223 0.055 0.000 2.056 122 L HA -0.014 4.328 4.340 0.002 0.000 0.207 122 L C 2.523 179.339 176.870 -0.090 0.000 1.078 122 L CA 2.145 56.991 54.840 0.009 0.000 0.749 122 L CB -1.013 41.070 42.059 0.041 0.000 0.901 122 L HN 0.198 nan 8.230 nan 0.000 0.433 123 A N -0.175 122.616 122.820 -0.049 0.000 1.929 123 A HA -0.286 4.036 4.320 0.002 0.000 0.221 123 A C 2.010 179.525 177.584 -0.114 0.000 1.211 123 A CA 2.215 54.217 52.037 -0.058 0.000 0.657 123 A CB -0.801 18.183 19.000 -0.027 0.000 0.827 123 A HN 0.612 nan 8.150 nan 0.000 0.462 124 E N -0.638 119.471 120.200 -0.151 0.000 2.409 124 E HA -0.152 4.199 4.350 0.002 0.000 0.198 124 E C 1.873 178.188 176.600 -0.476 0.000 1.024 124 E CA 1.181 57.448 56.400 -0.220 0.000 0.861 124 E CB -0.427 29.193 29.700 -0.133 0.000 0.788 124 E HN 0.860 nan 8.360 nan 0.000 0.521 125 R N 1.383 121.482 120.500 -0.668 0.000 2.200 125 R HA 0.020 4.361 4.340 0.002 0.000 0.208 125 R C 2.127 178.271 176.300 -0.260 0.000 1.033 125 R CA 0.794 56.420 56.100 -0.790 0.000 1.000 125 R CB 0.059 29.951 30.300 -0.679 0.000 0.906 125 R HN -0.054 nan 8.270 nan 0.000 0.462 126 K N 1.336 121.631 120.400 -0.175 0.000 1.985 126 K HA -0.149 4.172 4.320 0.002 0.000 0.210 126 K C 1.449 178.006 176.600 -0.072 0.000 1.047 126 K CA 1.708 57.946 56.287 -0.081 0.000 0.932 126 K CB -0.039 32.428 32.500 -0.056 0.000 0.716 126 K HN 0.130 nan 8.250 nan 0.000 0.439 127 K N 0.545 120.894 120.400 -0.085 0.000 2.184 127 K HA -0.214 4.107 4.320 0.002 0.000 0.210 127 K C 2.122 178.697 176.600 -0.040 0.000 1.048 127 K CA 1.831 58.084 56.287 -0.057 0.000 0.931 127 K CB -0.364 32.099 32.500 -0.062 0.000 0.718 127 K HN 0.312 nan 8.250 nan 0.000 0.465 128 L N -0.850 120.343 121.223 -0.050 0.000 2.307 128 L HA 0.047 4.388 4.340 0.002 0.000 0.211 128 L C 1.755 178.623 176.870 -0.003 0.000 1.099 128 L CA 0.564 55.393 54.840 -0.018 0.000 0.816 128 L CB -0.598 41.458 42.059 -0.005 0.000 0.952 128 L HN 0.456 nan 8.230 nan 0.000 0.455 129 G N 0.621 109.419 108.800 -0.003 0.000 2.609 129 G HA2 -0.287 3.675 3.960 0.002 0.000 0.288 129 G HA3 -0.287 3.675 3.960 0.002 0.000 0.288 129 G C -0.105 174.811 174.900 0.027 0.000 1.211 129 G CA 0.332 45.439 45.100 0.012 0.000 0.963 129 G HN 0.178 nan 8.290 nan 0.000 0.541 130 L N -1.792 119.444 121.223 0.022 0.000 2.733 130 L HA 0.352 4.693 4.340 0.002 0.000 0.296 130 L C 0.323 177.203 176.870 0.017 0.000 0.801 130 L CA -0.558 54.297 54.840 0.025 0.000 1.111 130 L CB 0.100 42.184 42.059 0.041 0.000 1.668 130 L HN 0.877 nan 8.230 nan 0.000 0.339 131 K N 0.000 120.413 120.400 0.021 0.000 2.780 131 K HA 0.000 4.321 4.320 0.002 0.000 0.191 131 K CA 0.000 56.298 56.287 0.018 0.000 0.838 131 K CB 0.000 32.513 32.500 0.022 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543