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 1jtp_1_L DATA FIRST_RESID 1 DATA SEQUENCE KVYGRcELAA AMKRLGLDNY RGYSLGNWVc AAKFESNFNT HATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSKNLcNIPc SALLSSDITA SVNcAKKIAS DATA SEQUENCE GGNGMNAWVA WRNRcKGTDV HAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.542 176.600 -0.096 0.000 0.988 1 K CA 0.000 56.134 56.287 -0.255 0.000 0.838 1 K CB 0.000 32.382 32.500 -0.196 0.000 1.064 2 V N 5.038 124.909 119.914 -0.071 0.000 2.333 2 V HA 0.325 4.446 4.120 0.002 0.000 0.274 2 V C -0.593 175.518 176.094 0.027 0.000 1.028 2 V CA -0.557 61.773 62.300 0.049 0.000 0.851 2 V CB 0.277 32.128 31.823 0.046 0.000 1.000 2 V HN 0.578 nan 8.190 nan 0.000 0.456 3 Y N 2.633 122.933 120.300 -0.001 0.000 2.326 3 Y HA 0.519 5.071 4.550 0.002 0.000 0.333 3 Y C 1.204 177.034 175.900 -0.116 0.000 1.240 3 Y CA 0.673 58.721 58.100 -0.088 0.000 1.365 3 Y CB 0.872 39.225 38.460 -0.178 0.000 1.289 3 Y HN 0.683 nan 8.280 nan 0.000 0.548 4 G N 1.429 110.219 108.800 -0.017 0.000 2.504 4 G HA2 0.214 4.175 3.960 0.002 0.000 0.288 4 G HA3 0.214 4.175 3.960 0.002 0.000 0.288 4 G C 0.744 175.499 174.900 -0.242 0.000 1.182 4 G CA -0.627 44.443 45.100 -0.051 0.000 0.894 4 G HN 0.801 nan 8.290 nan 0.000 0.521 5 R N -0.140 120.231 120.500 -0.214 0.000 2.097 5 R HA -0.149 4.192 4.340 0.002 0.000 0.236 5 R C 2.348 178.526 176.300 -0.202 0.000 1.135 5 R CA 2.342 58.250 56.100 -0.321 0.000 0.934 5 R CB -0.730 29.624 30.300 0.090 0.000 0.846 5 R HN 0.527 nan 8.270 nan 0.000 0.431 6 c N 0.596 119.148 118.600 -0.081 0.000 2.440 6 c HA -0.026 4.545 4.570 0.002 0.000 0.278 6 c C 2.558 176.621 174.090 -0.045 0.000 1.295 6 c CA 0.802 57.102 56.329 -0.047 0.000 1.738 6 c CB -0.800 41.695 42.510 -0.024 0.000 1.987 6 c HN 0.671 nan 8.230 nan 0.000 0.492 7 E N 0.627 120.806 120.200 -0.035 0.000 2.077 7 E HA -0.246 4.105 4.350 0.002 0.000 0.193 7 E C 2.036 178.690 176.600 0.091 0.000 0.989 7 E CA 1.143 57.563 56.400 0.033 0.000 0.800 7 E CB -0.169 29.551 29.700 0.033 0.000 0.746 7 E HN 0.534 nan 8.360 nan 0.000 0.452 8 L N 0.732 121.944 121.223 -0.019 0.000 2.072 8 L HA -0.013 4.328 4.340 0.002 0.000 0.205 8 L C 2.315 179.075 176.870 -0.183 0.000 1.079 8 L CA 2.006 56.710 54.840 -0.227 0.000 0.752 8 L CB -0.636 41.119 42.059 -0.506 0.000 0.906 8 L HN 0.175 nan 8.230 nan 0.000 0.436 9 A N -0.317 122.427 122.820 -0.127 0.000 1.908 9 A HA -0.186 4.135 4.320 0.002 0.000 0.218 9 A C 2.454 180.009 177.584 -0.047 0.000 1.181 9 A CA 2.002 54.004 52.037 -0.059 0.000 0.627 9 A CB -1.206 17.786 19.000 -0.013 0.000 0.818 9 A HN 0.586 nan 8.150 nan 0.000 0.445 10 A N -0.185 122.614 122.820 -0.036 0.000 1.877 10 A HA 0.147 4.468 4.320 0.002 0.000 0.216 10 A C 2.546 180.109 177.584 -0.035 0.000 1.186 10 A CA 2.249 54.273 52.037 -0.021 0.000 0.620 10 A CB -1.132 17.865 19.000 -0.004 0.000 0.822 10 A HN 1.127 nan 8.150 nan 0.000 0.443 11 A N -0.645 122.152 122.820 -0.039 0.000 1.902 11 A HA -0.130 4.191 4.320 0.002 0.000 0.217 11 A C 2.261 179.773 177.584 -0.121 0.000 1.181 11 A CA 1.877 53.879 52.037 -0.059 0.000 0.623 11 A CB -0.552 18.423 19.000 -0.042 0.000 0.818 11 A HN 0.546 nan 8.150 nan 0.000 0.443 12 M N -1.070 118.436 119.600 -0.158 0.000 2.229 12 M HA -0.106 4.375 4.480 0.002 0.000 0.264 12 M C 2.230 178.428 176.300 -0.171 0.000 1.063 12 M CA 1.780 56.959 55.300 -0.201 0.000 1.114 12 M CB -0.232 32.247 32.600 -0.201 0.000 1.387 12 M HN 0.458 nan 8.290 nan 0.000 0.420 13 K N 0.528 120.869 120.400 -0.099 0.000 2.057 13 K HA -0.148 4.173 4.320 0.002 0.000 0.206 13 K C 2.125 178.684 176.600 -0.069 0.000 1.050 13 K CA 1.262 57.511 56.287 -0.064 0.000 0.935 13 K CB -0.003 32.484 32.500 -0.021 0.000 0.715 13 K HN 0.139 nan 8.250 nan 0.000 0.439 14 R N 0.450 120.911 120.500 -0.065 0.000 2.103 14 R HA -0.085 4.256 4.340 0.002 0.000 0.242 14 R C 1.876 178.129 176.300 -0.078 0.000 1.142 14 R CA 1.482 57.549 56.100 -0.056 0.000 0.960 14 R CB -0.185 30.088 30.300 -0.046 0.000 0.858 14 R HN 0.231 nan 8.270 nan 0.000 0.439 15 L N -0.373 120.780 121.223 -0.118 0.000 2.627 15 L HA 0.148 4.489 4.340 0.002 0.000 0.233 15 L C 1.034 177.790 176.870 -0.190 0.000 1.144 15 L CA 0.479 55.227 54.840 -0.153 0.000 0.892 15 L CB 0.281 42.227 42.059 -0.188 0.000 1.039 15 L HN 0.556 nan 8.230 nan 0.000 0.442 16 G N -0.134 108.574 108.800 -0.153 0.000 2.136 16 G HA2 -0.285 3.676 3.960 0.002 0.000 0.242 16 G HA3 -0.285 3.676 3.960 0.002 0.000 0.242 16 G C 0.728 175.515 174.900 -0.189 0.000 0.989 16 G CA 0.189 45.211 45.100 -0.130 0.000 0.682 16 G HN 0.347 nan 8.290 nan 0.000 0.522 17 L N 0.027 121.048 121.223 -0.337 0.000 2.395 17 L HA 0.141 4.482 4.340 0.002 0.000 0.218 17 L C 1.188 177.960 176.870 -0.164 0.000 1.130 17 L CA 0.217 54.717 54.840 -0.567 0.000 0.826 17 L CB -0.042 41.345 42.059 -1.121 0.000 0.941 17 L HN 0.167 nan 8.230 nan 0.000 0.451 18 D N 1.554 121.951 120.400 -0.005 0.000 2.363 18 D HA -0.058 4.583 4.640 0.002 0.000 0.263 18 D C 0.400 176.811 176.300 0.186 0.000 1.258 18 D CA 0.470 54.553 54.000 0.139 0.000 0.907 18 D CB 0.158 41.014 40.800 0.094 0.000 1.107 18 D HN 0.100 nan 8.370 nan 0.000 0.495 19 N N 2.494 121.366 118.700 0.285 0.000 2.850 19 N HA -0.301 4.440 4.740 0.002 0.000 0.249 19 N C -0.533 175.116 175.510 0.232 0.000 1.060 19 N CA 0.288 53.475 53.050 0.229 0.000 0.825 19 N CB -1.928 36.635 38.487 0.126 0.000 1.132 19 N HN 0.533 nan 8.380 nan 0.000 0.564 20 Y N 2.271 122.707 120.300 0.226 0.000 2.605 20 Y HA 0.097 4.648 4.550 0.001 0.000 0.336 20 Y C 1.410 177.510 175.900 0.333 0.000 1.111 20 Y CA 0.735 58.944 58.100 0.181 0.000 1.422 20 Y CB 0.202 38.672 38.460 0.016 0.000 1.193 20 Y HN 0.134 nan 8.280 nan 0.000 0.526 21 R N 3.815 124.093 120.500 -0.370 0.000 3.863 21 R HA -0.254 4.087 4.340 0.002 0.000 0.313 21 R C 1.074 177.308 176.300 -0.111 0.000 1.202 21 R CA 0.923 56.903 56.100 -0.200 0.000 0.852 21 R CB -1.865 28.388 30.300 -0.079 0.000 1.292 21 R HN 1.319 nan 8.270 nan 0.000 0.519 22 G N -1.532 107.223 108.800 -0.075 0.000 2.195 22 G HA2 -0.350 3.611 3.960 0.002 0.000 0.246 22 G HA3 -0.350 3.611 3.960 0.002 0.000 0.246 22 G C -0.198 174.583 174.900 -0.199 0.000 0.984 22 G CA 0.235 45.237 45.100 -0.165 0.000 0.633 22 G HN 0.320 nan 8.290 nan 0.000 0.525 23 Y N 3.035 123.420 120.300 0.141 0.000 2.504 23 Y HA 0.492 5.043 4.550 0.001 0.000 0.351 23 Y C 1.392 177.453 175.900 0.268 0.000 0.988 23 Y CA -0.186 57.987 58.100 0.122 0.000 1.239 23 Y CB 0.667 39.094 38.460 -0.054 0.000 1.128 23 Y HN 0.383 nan 8.280 nan 0.000 0.525 24 S N 2.442 118.316 115.700 0.289 0.000 2.576 24 S HA -0.040 4.431 4.470 0.002 0.000 0.272 24 S C 1.282 176.102 174.600 0.368 0.000 1.352 24 S CA -0.793 57.580 58.200 0.289 0.000 1.021 24 S CB 0.747 64.082 63.200 0.223 0.000 0.887 24 S HN 0.752 nan 8.310 nan 0.000 0.542 25 L N 3.032 124.464 121.223 0.348 0.000 2.034 25 L HA -0.040 4.301 4.340 0.002 0.000 0.217 25 L C 2.475 179.539 176.870 0.324 0.000 1.077 25 L CA 2.621 57.681 54.840 0.365 0.000 0.769 25 L CB -1.578 40.603 42.059 0.203 0.000 0.890 25 L HN 1.014 nan 8.230 nan 0.000 0.435 26 G N -1.077 107.874 108.800 0.252 0.000 2.479 26 G HA2 -0.312 3.649 3.960 0.002 0.000 0.220 26 G HA3 -0.312 3.649 3.960 0.002 0.000 0.220 26 G C 1.470 176.464 174.900 0.155 0.000 1.115 26 G CA 0.843 46.095 45.100 0.254 0.000 0.757 26 G HN 0.522 nan 8.290 nan 0.000 0.560 27 N N 0.169 118.928 118.700 0.099 0.000 2.120 27 N HA -0.113 4.628 4.740 0.002 0.000 0.188 27 N C 1.935 177.265 175.510 -0.299 0.000 1.024 27 N CA 1.313 54.334 53.050 -0.049 0.000 0.852 27 N CB -0.254 38.086 38.487 -0.245 0.000 1.003 27 N HN 0.610 nan 8.380 nan 0.000 0.424 28 W N 0.953 122.187 121.300 -0.110 0.000 2.453 28 W HA 0.049 4.710 4.660 0.001 0.000 0.289 28 W C 2.320 178.712 176.519 -0.210 0.000 1.215 28 W CA -0.143 57.046 57.345 -0.260 0.000 1.297 28 W CB -0.821 28.487 29.460 -0.254 0.000 1.113 28 W HN -0.210 nan 8.180 nan 0.000 0.551 29 V N -0.086 119.876 119.914 0.080 0.000 2.307 29 V HA -0.330 3.791 4.120 0.002 0.000 0.245 29 V C 2.243 178.244 176.094 -0.155 0.000 1.045 29 V CA 1.836 64.167 62.300 0.052 0.000 1.024 29 V CB -1.242 30.668 31.823 0.145 0.000 0.651 29 V HN 0.436 nan 8.190 nan 0.000 0.449 30 c N 0.509 118.815 118.600 -0.489 0.000 2.429 30 c HA -0.123 4.448 4.570 0.002 0.000 0.277 30 c C 3.087 176.930 174.090 -0.411 0.000 1.262 30 c CA 0.891 56.605 56.329 -1.025 0.000 1.733 30 c CB -1.247 40.682 42.510 -0.969 0.000 2.010 30 c HN 0.581 nan 8.230 nan 0.000 0.483 31 A N 0.473 123.166 122.820 -0.211 0.000 1.883 31 A HA 0.061 4.382 4.320 0.002 0.000 0.217 31 A C 2.510 179.991 177.584 -0.171 0.000 1.186 31 A CA 2.407 54.349 52.037 -0.158 0.000 0.624 31 A CB -1.248 17.497 19.000 -0.425 0.000 0.822 31 A HN 0.896 nan 8.150 nan 0.000 0.444 32 A N -0.203 122.524 122.820 -0.156 0.000 1.933 32 A HA -0.135 4.186 4.320 0.002 0.000 0.218 32 A C 2.048 179.492 177.584 -0.233 0.000 1.175 32 A CA 2.378 54.377 52.037 -0.063 0.000 0.628 32 A CB -0.419 18.653 19.000 0.120 0.000 0.814 32 A HN 0.485 nan 8.150 nan 0.000 0.444 33 K N -0.306 119.770 120.400 -0.540 0.000 2.020 33 K HA -0.141 4.180 4.320 0.002 0.000 0.212 33 K C 1.274 177.326 176.600 -0.913 0.000 1.050 33 K CA 2.090 57.627 56.287 -1.251 0.000 0.929 33 K CB -0.714 30.878 32.500 -1.514 0.000 0.714 33 K HN 0.385 nan 8.250 nan 0.000 0.443 34 F N 0.949 120.700 119.950 -0.332 0.000 2.512 34 F HA 0.127 4.655 4.527 0.002 0.000 0.296 34 F C 2.128 177.864 175.800 -0.106 0.000 1.110 34 F CA 0.531 58.419 58.000 -0.187 0.000 1.446 34 F CB 0.009 38.917 39.000 -0.153 0.000 1.092 34 F HN 0.076 nan 8.300 nan 0.000 0.554 35 E N -0.196 120.022 120.200 0.031 0.000 2.060 35 E HA -0.063 4.288 4.350 0.002 0.000 0.189 35 E C 1.950 178.564 176.600 0.023 0.000 0.974 35 E CA 1.646 58.087 56.400 0.068 0.000 0.808 35 E CB -0.297 29.465 29.700 0.104 0.000 0.768 35 E HN 0.381 nan 8.360 nan 0.000 0.453 36 S N -0.669 115.008 115.700 -0.038 0.000 2.787 36 S HA 0.109 4.580 4.470 0.002 0.000 0.255 36 S C 0.430 174.989 174.600 -0.069 0.000 1.051 36 S CA 0.157 58.348 58.200 -0.015 0.000 1.124 36 S CB 0.233 63.460 63.200 0.045 0.000 1.104 36 S HN 0.080 nan 8.310 nan 0.000 0.623 37 N N 1.151 119.710 118.700 -0.235 0.000 2.725 37 N HA -0.221 4.520 4.740 0.002 0.000 0.249 37 N C -0.442 174.960 175.510 -0.181 0.000 1.103 37 N CA 0.905 53.744 53.050 -0.351 0.000 0.707 37 N CB -2.385 36.000 38.487 -0.170 0.000 1.043 37 N HN 0.565 nan 8.380 nan 0.000 0.553 38 F N -3.685 116.240 119.950 -0.041 0.000 3.034 38 F HA -0.267 4.260 4.527 0.001 0.000 0.286 38 F C 0.782 176.618 175.800 0.059 0.000 0.804 38 F CA 0.725 58.727 58.000 0.002 0.000 1.161 38 F CB -2.146 36.877 39.000 0.039 0.000 1.317 38 F HN 0.431 nan 8.300 nan 0.000 0.453 39 N N 0.957 119.771 118.700 0.190 0.000 2.439 39 N HA 0.267 5.008 4.740 0.002 0.000 0.249 39 N C 1.168 176.764 175.510 0.144 0.000 1.003 39 N CA 0.594 53.730 53.050 0.143 0.000 0.942 39 N CB 1.165 39.711 38.487 0.099 0.000 1.115 39 N HN 0.214 nan 8.380 nan 0.000 0.505 40 T N 0.655 115.294 114.554 0.140 0.000 3.051 40 T HA -0.080 4.271 4.350 0.002 0.000 0.269 40 T C 0.820 175.688 174.700 0.279 0.000 1.127 40 T CA 1.150 63.352 62.100 0.170 0.000 1.107 40 T CB -0.249 68.721 68.868 0.170 0.000 0.898 40 T HN 0.452 nan 8.240 nan 0.000 0.517 41 H N 1.288 120.424 119.070 0.110 0.000 2.539 41 H HA 0.651 5.208 4.556 0.002 0.000 0.269 41 H C 1.228 176.608 175.328 0.085 0.000 0.980 41 H CA -0.788 55.319 56.048 0.098 0.000 1.152 41 H CB -0.636 29.173 29.762 0.078 0.000 1.407 41 H HN 0.578 nan 8.280 nan 0.000 0.564 42 A N 1.541 124.476 122.820 0.193 0.000 2.546 42 A HA 0.366 4.687 4.320 0.002 0.000 0.243 42 A C 0.598 178.217 177.584 0.059 0.000 1.063 42 A CA 0.551 52.652 52.037 0.108 0.000 0.757 42 A CB -0.236 18.813 19.000 0.082 0.000 0.991 42 A HN 0.387 nan 8.150 nan 0.000 0.503 43 T N -0.016 114.535 114.554 -0.005 0.000 2.912 43 T HA 0.624 4.975 4.350 0.002 0.000 0.299 43 T C -0.897 173.736 174.700 -0.111 0.000 1.052 43 T CA -0.866 61.155 62.100 -0.132 0.000 0.996 43 T CB 1.552 70.326 68.868 -0.156 0.000 1.070 43 T HN 0.695 nan 8.240 nan 0.000 0.465 44 N N 0.858 119.463 118.700 -0.159 0.000 2.500 44 N HA 0.316 5.057 4.740 0.002 0.000 0.291 44 N C -0.937 174.511 175.510 -0.103 0.000 1.092 44 N CA -0.632 52.366 53.050 -0.087 0.000 0.890 44 N CB 1.483 39.946 38.487 -0.039 0.000 1.466 44 N HN 0.541 nan 8.380 nan 0.000 0.507 45 R N 2.399 122.856 120.500 -0.072 0.000 2.390 45 R HA 0.356 4.697 4.340 0.002 0.000 0.291 45 R C -0.431 175.857 176.300 -0.021 0.000 1.070 45 R CA -0.489 55.580 56.100 -0.052 0.000 1.014 45 R CB 0.522 30.802 30.300 -0.033 0.000 1.007 45 R HN 0.600 nan 8.270 nan 0.000 0.466 46 N N 0.448 119.143 118.700 -0.007 0.000 2.443 46 N HA 0.087 4.828 4.740 0.002 0.000 0.293 46 N C 0.964 176.481 175.510 0.012 0.000 1.159 46 N CA -0.283 52.773 53.050 0.010 0.000 0.904 46 N CB 1.571 40.074 38.487 0.027 0.000 1.214 46 N HN 0.490 nan 8.380 nan 0.000 0.513 47 T N -2.750 111.813 114.554 0.015 0.000 2.946 47 T HA -0.187 4.164 4.350 0.002 0.000 0.271 47 T C 0.830 175.537 174.700 0.011 0.000 1.104 47 T CA 1.062 63.169 62.100 0.012 0.000 1.114 47 T CB -0.238 68.638 68.868 0.013 0.000 0.867 47 T HN 0.622 nan 8.240 nan 0.000 0.513 48 D N 0.817 121.226 120.400 0.015 0.000 2.328 48 D HA 0.202 4.843 4.640 0.002 0.000 0.221 48 D C 1.632 177.933 176.300 0.002 0.000 1.072 48 D CA 0.492 54.498 54.000 0.010 0.000 0.850 48 D CB -0.618 40.193 40.800 0.018 0.000 0.922 48 D HN 0.541 nan 8.370 nan 0.000 0.516 49 G N 0.498 109.301 108.800 0.006 0.000 2.199 49 G HA2 -0.316 3.645 3.960 0.002 0.000 0.254 49 G HA3 -0.316 3.645 3.960 0.002 0.000 0.254 49 G C 0.488 175.397 174.900 0.016 0.000 0.982 49 G CA 0.570 45.673 45.100 0.006 0.000 0.632 49 G HN 0.813 nan 8.290 nan 0.000 0.529 50 S N -0.513 115.200 115.700 0.021 0.000 2.655 50 S HA 0.773 5.244 4.470 0.002 0.000 0.265 50 S C -0.008 174.614 174.600 0.036 0.000 1.240 50 S CA 0.708 58.935 58.200 0.046 0.000 0.986 50 S CB 2.084 65.320 63.200 0.059 0.000 0.985 50 S HN 0.756 nan 8.310 nan 0.000 0.562 51 T N 1.143 115.728 114.554 0.052 0.000 2.909 51 T HA 0.479 4.830 4.350 0.002 0.000 0.299 51 T C -1.788 172.817 174.700 -0.159 0.000 1.073 51 T CA -0.717 61.309 62.100 -0.124 0.000 0.999 51 T CB 1.505 70.194 68.868 -0.298 0.000 1.098 51 T HN 0.622 nan 8.240 nan 0.000 0.477 52 D N 1.498 121.760 120.400 -0.229 0.000 2.233 52 D HA 0.430 5.071 4.640 0.002 0.000 0.240 52 D C -0.958 175.174 176.300 -0.280 0.000 1.074 52 D CA -0.003 53.943 54.000 -0.090 0.000 0.838 52 D CB 0.857 41.661 40.800 0.006 0.000 1.124 52 D HN 0.386 nan 8.370 nan 0.000 0.475 53 Y N 0.642 121.008 120.300 0.110 0.000 2.393 53 Y HA 0.522 5.073 4.550 0.001 0.000 0.341 53 Y C 1.212 177.177 175.900 0.108 0.000 0.988 53 Y CA -0.315 57.845 58.100 0.100 0.000 1.078 53 Y CB 2.034 40.549 38.460 0.092 0.000 1.203 53 Y HN 0.628 nan 8.280 nan 0.000 0.453 54 G N 1.876 110.827 108.800 0.252 0.000 2.741 54 G HA2 -0.316 3.645 3.960 0.002 0.000 0.222 54 G HA3 -0.316 3.645 3.960 0.002 0.000 0.222 54 G C 0.549 175.538 174.900 0.149 0.000 1.364 54 G CA -0.043 45.178 45.100 0.201 0.000 0.866 54 G HN 0.804 nan 8.290 nan 0.000 0.555 55 I N -0.362 120.279 120.570 0.119 0.000 2.315 55 I HA -0.027 4.144 4.170 0.002 0.000 0.251 55 I C 2.027 178.187 176.117 0.072 0.000 1.125 55 I CA 1.970 63.319 61.300 0.081 0.000 1.392 55 I CB -0.100 37.909 38.000 0.015 0.000 1.065 55 I HN 0.394 nan 8.210 nan 0.000 0.424 56 L N 0.243 121.533 121.223 0.111 0.000 3.014 56 L HA 0.236 4.577 4.340 0.002 0.000 0.263 56 L C 0.024 177.097 176.870 0.338 0.000 1.207 56 L CA -0.199 54.747 54.840 0.176 0.000 1.017 56 L CB 0.140 42.295 42.059 0.161 0.000 1.360 56 L HN 0.121 nan 8.230 nan 0.000 0.560 57 Q N 1.175 121.110 119.800 0.225 0.000 2.443 57 Q HA -0.184 4.157 4.340 0.002 0.000 0.337 57 Q C -0.211 175.915 176.000 0.210 0.000 1.401 57 Q CA 0.985 56.906 55.803 0.196 0.000 0.943 57 Q CB -1.557 27.282 28.738 0.167 0.000 1.177 57 Q HN 0.499 nan 8.270 nan 0.000 0.394 58 I N 1.100 121.809 120.570 0.230 0.000 2.496 58 I HA 0.067 4.238 4.170 0.002 0.000 0.285 58 I C 1.274 177.585 176.117 0.324 0.000 1.080 58 I CA -0.027 61.398 61.300 0.209 0.000 1.404 58 I CB 0.574 38.675 38.000 0.168 0.000 1.403 58 I HN 0.157 nan 8.210 nan 0.000 0.539 59 N N 4.077 123.008 118.700 0.386 0.000 2.488 59 N HA 0.004 4.745 4.740 0.002 0.000 0.274 59 N C 1.015 176.771 175.510 0.410 0.000 1.111 59 N CA -0.064 53.221 53.050 0.392 0.000 0.974 59 N CB 1.286 39.999 38.487 0.377 0.000 1.089 59 N HN 0.724 nan 8.380 nan 0.000 0.465 60 S N 3.428 119.326 115.700 0.331 0.000 2.515 60 S HA -0.092 4.379 4.470 0.002 0.000 0.231 60 S C 1.639 176.286 174.600 0.077 0.000 0.987 60 S CA 0.437 58.781 58.200 0.241 0.000 0.936 60 S CB 0.002 63.384 63.200 0.304 0.000 0.766 60 S HN 0.713 nan 8.310 nan 0.000 0.528 61 R N -0.818 119.700 120.500 0.031 0.000 2.200 61 R HA 0.109 4.450 4.340 0.002 0.000 0.208 61 R C 0.955 176.931 176.300 -0.541 0.000 1.033 61 R CA 1.023 56.969 56.100 -0.258 0.000 1.000 61 R CB 0.005 30.107 30.300 -0.330 0.000 0.906 61 R HN 0.600 nan 8.270 nan 0.000 0.462 62 W N -2.420 118.747 121.300 -0.221 0.000 3.283 62 W HA 0.244 4.903 4.660 -0.001 0.000 0.235 62 W C 0.985 177.102 176.519 -0.670 0.000 1.123 62 W CA -0.605 56.401 57.345 -0.565 0.000 1.534 62 W CB -0.163 28.732 29.460 -0.941 0.000 0.839 62 W HN -0.011 nan 8.180 nan 0.000 0.734 63 W N 0.120 121.554 121.300 0.223 0.000 2.907 63 W HA 0.282 4.943 4.660 0.003 0.000 0.271 63 W C 0.805 177.366 176.519 0.071 0.000 1.253 63 W CA 0.089 57.510 57.345 0.127 0.000 1.501 63 W CB -0.223 29.298 29.460 0.102 0.000 1.047 63 W HN -0.288 nan 8.180 nan 0.000 0.610 64 c N -0.987 117.752 118.600 0.232 0.000 3.236 64 c HA 0.691 5.262 4.570 0.002 0.000 0.312 64 c C -0.736 173.374 174.090 0.033 0.000 1.374 64 c CA -1.336 55.060 56.329 0.111 0.000 1.455 64 c CB 1.102 43.657 42.510 0.076 0.000 1.834 64 c HN 0.139 nan 8.230 nan 0.000 0.460 65 N N 0.595 119.284 118.700 -0.018 0.000 2.417 65 N HA 0.518 5.259 4.740 0.002 0.000 0.274 65 N C -0.185 175.281 175.510 -0.073 0.000 0.987 65 N CA -0.106 52.922 53.050 -0.036 0.000 0.912 65 N CB 1.181 39.648 38.487 -0.032 0.000 1.177 65 N HN 0.868 nan 8.380 nan 0.000 0.490 66 D N 2.165 122.535 120.400 -0.050 0.000 2.469 66 D HA 0.197 4.838 4.640 0.002 0.000 0.215 66 D C 1.120 177.412 176.300 -0.013 0.000 1.154 66 D CA 0.191 54.156 54.000 -0.057 0.000 0.832 66 D CB -0.351 40.439 40.800 -0.016 0.000 1.008 66 D HN 0.700 nan 8.370 nan 0.000 0.506 67 G N 1.343 110.134 108.800 -0.016 0.000 2.196 67 G HA2 -0.425 3.536 3.960 0.002 0.000 0.268 67 G HA3 -0.425 3.536 3.960 0.002 0.000 0.268 67 G C 1.240 176.138 174.900 -0.003 0.000 0.975 67 G CA 0.635 45.727 45.100 -0.013 0.000 0.648 67 G HN 0.474 nan 8.290 nan 0.000 0.538 68 R N -0.297 120.211 120.500 0.014 0.000 2.334 68 R HA 0.154 4.495 4.340 0.002 0.000 0.212 68 R C 0.126 176.430 176.300 0.007 0.000 0.897 68 R CA 0.715 56.826 56.100 0.017 0.000 1.056 68 R CB 0.425 30.750 30.300 0.042 0.000 1.046 68 R HN 0.307 nan 8.270 nan 0.000 0.513 69 T N 3.390 117.942 114.554 -0.003 0.000 3.281 69 T HA 0.135 4.486 4.350 0.002 0.000 0.359 69 T C -1.748 172.917 174.700 -0.059 0.000 1.459 69 T CA -1.480 60.603 62.100 -0.027 0.000 1.114 69 T CB 1.215 70.070 68.868 -0.022 0.000 1.162 69 T HN 0.018 nan 8.240 nan 0.000 0.665 70 P HA -0.254 nan 4.420 nan 0.000 0.224 70 P C 0.850 178.103 177.300 -0.079 0.000 0.837 70 P CA 1.740 64.805 63.100 -0.059 0.000 1.060 70 P CB -0.112 31.555 31.700 -0.054 0.000 0.717 71 G N -0.619 108.117 108.800 -0.107 0.000 4.766 71 G HA2 0.455 4.416 3.960 0.002 0.000 0.331 71 G HA3 0.455 4.416 3.960 0.002 0.000 0.331 71 G C -0.124 174.659 174.900 -0.196 0.000 1.473 71 G CA 0.138 45.162 45.100 -0.128 0.000 1.076 71 G HN 0.568 nan 8.290 nan 0.000 0.544 72 S N 0.025 115.605 115.700 -0.200 0.000 2.704 72 S HA 0.735 5.206 4.470 0.002 0.000 0.305 72 S C -0.049 174.394 174.600 -0.260 0.000 1.107 72 S CA -0.832 57.191 58.200 -0.294 0.000 0.993 72 S CB 2.559 65.612 63.200 -0.245 0.000 1.110 72 S HN 0.275 nan 8.310 nan 0.000 0.534 73 K N 0.113 120.313 120.400 -0.332 0.000 2.240 73 K HA 0.486 4.807 4.320 0.002 0.000 0.237 73 K C -0.655 175.861 176.600 -0.140 0.000 1.027 73 K CA -0.734 55.420 56.287 -0.220 0.000 0.937 73 K CB 0.380 32.737 32.500 -0.237 0.000 1.171 73 K HN 0.644 nan 8.250 nan 0.000 0.479 74 N N 1.252 119.907 118.700 -0.074 0.000 2.666 74 N HA 0.123 4.864 4.740 0.002 0.000 0.253 74 N C -0.067 175.468 175.510 0.042 0.000 1.621 74 N CA 0.020 53.069 53.050 -0.002 0.000 0.785 74 N CB -0.037 38.448 38.487 -0.004 0.000 1.332 74 N HN 0.555 nan 8.380 nan 0.000 0.514 75 L N -0.633 120.612 121.223 0.037 0.000 2.187 75 L HA -0.123 4.218 4.340 0.002 0.000 0.213 75 L C 1.454 178.475 176.870 0.251 0.000 1.100 75 L CA 1.067 55.973 54.840 0.110 0.000 0.765 75 L CB -0.214 41.820 42.059 -0.042 0.000 0.904 75 L HN 0.457 nan 8.230 nan 0.000 0.437 76 c N -0.539 118.247 118.600 0.311 0.000 2.626 76 c HA 0.133 4.704 4.570 0.002 0.000 0.266 76 c C 1.278 175.442 174.090 0.124 0.000 1.317 76 c CA -0.476 55.989 56.329 0.227 0.000 1.716 76 c CB -1.707 40.936 42.510 0.222 0.000 1.819 76 c HN 0.710 nan 8.230 nan 0.000 0.578 77 N N 1.009 119.770 118.700 0.100 0.000 2.696 77 N HA -0.200 4.541 4.740 0.002 0.000 0.256 77 N C -0.806 174.728 175.510 0.040 0.000 1.031 77 N CA 1.078 54.161 53.050 0.055 0.000 0.730 77 N CB -1.248 37.267 38.487 0.047 0.000 0.894 77 N HN 0.702 nan 8.380 nan 0.000 0.544 78 I N -3.803 116.789 120.570 0.037 0.000 3.004 78 I HA 0.697 4.868 4.170 0.002 0.000 0.305 78 I C -2.736 173.375 176.117 -0.010 0.000 1.312 78 I CA -2.095 59.214 61.300 0.014 0.000 0.992 78 I CB 2.280 40.291 38.000 0.018 0.000 1.282 78 I HN -0.200 nan 8.210 nan 0.000 0.449 79 P HA 0.199 nan 4.420 nan 0.000 0.284 79 P C 0.273 177.495 177.300 -0.130 0.000 1.253 79 P CA -0.289 62.765 63.100 -0.076 0.000 0.800 79 P CB 1.519 33.181 31.700 -0.064 0.000 0.961 80 c N 1.650 120.100 118.600 -0.250 0.000 2.411 80 c HA -0.133 4.438 4.570 0.002 0.000 0.279 80 c C 2.957 176.778 174.090 -0.449 0.000 1.288 80 c CA 1.827 57.859 56.329 -0.494 0.000 1.764 80 c CB -1.879 39.969 42.510 -1.104 0.000 1.974 80 c HN 0.712 nan 8.230 nan 0.000 0.498 81 S N 1.970 117.487 115.700 -0.305 0.000 2.419 81 S HA -0.145 4.326 4.470 0.002 0.000 0.235 81 S C 1.895 176.457 174.600 -0.063 0.000 1.019 81 S CA 1.389 59.500 58.200 -0.148 0.000 0.982 81 S CB -0.505 62.639 63.200 -0.092 0.000 0.789 81 S HN 0.662 nan 8.310 nan 0.000 0.490 82 A N 1.766 124.549 122.820 -0.062 0.000 2.019 82 A HA 0.220 4.541 4.320 0.002 0.000 0.219 82 A C 2.086 179.679 177.584 0.015 0.000 1.164 82 A CA 1.061 53.089 52.037 -0.015 0.000 0.644 82 A CB -0.711 18.279 19.000 -0.017 0.000 0.805 82 A HN 0.595 nan 8.150 nan 0.000 0.449 83 L N -0.777 120.454 121.223 0.013 0.000 2.627 83 L HA 0.125 4.466 4.340 0.002 0.000 0.233 83 L C 1.087 178.038 176.870 0.136 0.000 1.144 83 L CA 0.115 55.002 54.840 0.077 0.000 0.892 83 L CB -0.151 41.975 42.059 0.112 0.000 1.039 83 L HN 0.333 nan 8.230 nan 0.000 0.442 84 L N -1.820 119.481 121.223 0.130 0.000 2.766 84 L HA 0.184 4.525 4.340 0.002 0.000 0.242 84 L C 1.211 178.230 176.870 0.248 0.000 1.136 84 L CA -0.123 54.842 54.840 0.208 0.000 0.933 84 L CB 0.529 42.681 42.059 0.155 0.000 1.241 84 L HN 0.068 nan 8.230 nan 0.000 0.522 85 S N -0.700 115.097 115.700 0.161 0.000 2.584 85 S HA 0.064 4.535 4.470 0.002 0.000 0.270 85 S C 1.493 176.187 174.600 0.156 0.000 1.346 85 S CA -0.170 58.120 58.200 0.150 0.000 1.018 85 S CB 1.322 64.575 63.200 0.088 0.000 0.899 85 S HN 0.211 nan 8.310 nan 0.000 0.542 86 S N 1.421 117.198 115.700 0.128 0.000 2.402 86 S HA -0.060 4.411 4.470 0.002 0.000 0.229 86 S C 0.596 175.298 174.600 0.170 0.000 1.021 86 S CA 0.719 58.984 58.200 0.109 0.000 0.974 86 S CB -0.280 62.942 63.200 0.035 0.000 0.800 86 S HN 0.821 nan 8.310 nan 0.000 0.484 87 D N 1.890 122.358 120.400 0.112 0.000 2.336 87 D HA 0.077 4.718 4.640 0.002 0.000 0.249 87 D C 1.054 177.389 176.300 0.058 0.000 1.213 87 D CA -0.310 53.743 54.000 0.088 0.000 0.870 87 D CB 0.430 41.258 40.800 0.047 0.000 1.076 87 D HN 0.369 nan 8.370 nan 0.000 0.483 88 I N 1.013 121.597 120.570 0.023 0.000 3.444 88 I HA -0.070 4.101 4.170 0.002 0.000 0.287 88 I C 1.242 177.316 176.117 -0.071 0.000 1.302 88 I CA -0.072 61.195 61.300 -0.056 0.000 1.368 88 I CB -0.305 37.578 38.000 -0.195 0.000 1.048 88 I HN 0.072 nan 8.210 nan 0.000 0.487 89 T N 1.979 116.503 114.554 -0.050 0.000 2.635 89 T HA -0.231 4.120 4.350 0.002 0.000 0.267 89 T C 2.188 176.848 174.700 -0.066 0.000 1.040 89 T CA 2.117 64.176 62.100 -0.067 0.000 1.156 89 T CB -0.315 68.526 68.868 -0.046 0.000 0.863 89 T HN 0.658 nan 8.240 nan 0.000 0.430 90 A N 1.150 123.949 122.820 -0.035 0.000 1.908 90 A HA -0.119 4.202 4.320 0.002 0.000 0.218 90 A C 2.640 180.206 177.584 -0.029 0.000 1.181 90 A CA 2.086 54.108 52.037 -0.024 0.000 0.627 90 A CB -0.911 18.088 19.000 -0.002 0.000 0.818 90 A HN 0.443 nan 8.150 nan 0.000 0.445 91 S N -0.678 115.006 115.700 -0.026 0.000 2.368 91 S HA -0.106 4.365 4.470 0.002 0.000 0.224 91 S C 1.898 176.453 174.600 -0.074 0.000 1.029 91 S CA 1.351 59.540 58.200 -0.018 0.000 0.988 91 S CB -0.367 62.831 63.200 -0.003 0.000 0.838 91 S HN 0.349 nan 8.310 nan 0.000 0.462 92 V N 2.891 122.721 119.914 -0.140 0.000 2.358 92 V HA -0.152 3.969 4.120 0.002 0.000 0.246 92 V C 2.098 178.038 176.094 -0.256 0.000 1.047 92 V CA 1.505 63.658 62.300 -0.245 0.000 1.035 92 V CB -0.742 30.909 31.823 -0.286 0.000 0.658 92 V HN 0.419 nan 8.190 nan 0.000 0.452 93 N N -0.531 118.062 118.700 -0.178 0.000 2.120 93 N HA -0.175 4.566 4.740 0.002 0.000 0.188 93 N C 1.873 177.313 175.510 -0.117 0.000 1.024 93 N CA 1.755 54.713 53.050 -0.155 0.000 0.852 93 N CB -0.886 37.546 38.487 -0.092 0.000 1.003 93 N HN 0.553 nan 8.380 nan 0.000 0.424 94 c N 1.077 119.633 118.600 -0.075 0.000 2.446 94 c HA 0.124 4.695 4.570 0.002 0.000 0.277 94 c C 2.779 176.804 174.090 -0.109 0.000 1.275 94 c CA 1.026 57.323 56.329 -0.054 0.000 1.727 94 c CB -1.236 41.268 42.510 -0.010 0.000 2.010 94 c HN 0.469 nan 8.230 nan 0.000 0.486 95 A N 0.237 123.024 122.820 -0.056 0.000 1.940 95 A HA -0.216 4.105 4.320 0.002 0.000 0.219 95 A C 2.196 179.805 177.584 0.042 0.000 1.176 95 A CA 1.968 54.077 52.037 0.120 0.000 0.631 95 A CB -0.603 18.459 19.000 0.103 0.000 0.814 95 A HN 0.778 nan 8.150 nan 0.000 0.446 96 K N -0.200 120.075 120.400 -0.209 0.000 2.057 96 K HA -0.154 4.167 4.320 0.002 0.000 0.207 96 K C 2.071 178.691 176.600 0.035 0.000 1.049 96 K CA 1.752 57.869 56.287 -0.285 0.000 0.931 96 K CB -0.170 31.992 32.500 -0.563 0.000 0.714 96 K HN 0.488 nan 8.250 nan 0.000 0.440 97 K N 0.622 121.012 120.400 -0.016 0.000 2.057 97 K HA -0.099 4.222 4.320 0.002 0.000 0.207 97 K C 2.112 178.695 176.600 -0.028 0.000 1.049 97 K CA 1.286 57.595 56.287 0.038 0.000 0.931 97 K CB -0.176 32.360 32.500 0.060 0.000 0.714 97 K HN 0.089 nan 8.250 nan 0.000 0.440 98 I N 1.221 121.618 120.570 -0.287 0.000 2.226 98 I HA -0.260 3.911 4.170 0.002 0.000 0.245 98 I C 2.319 178.324 176.117 -0.186 0.000 1.100 98 I CA 1.154 62.096 61.300 -0.598 0.000 1.374 98 I CB -0.284 37.056 38.000 -1.099 0.000 1.057 98 I HN 0.150 nan 8.210 nan 0.000 0.413 99 A N -0.695 122.176 122.820 0.086 0.000 2.209 99 A HA -0.034 4.287 4.320 0.002 0.000 0.212 99 A C 2.134 179.839 177.584 0.202 0.000 1.158 99 A CA 1.064 53.229 52.037 0.214 0.000 0.742 99 A CB -0.325 18.956 19.000 0.469 0.000 0.790 99 A HN 0.351 nan 8.150 nan 0.000 0.472 100 S N -0.672 115.136 115.700 0.181 0.000 2.577 100 S HA 0.168 4.639 4.470 0.002 0.000 0.219 100 S C 1.731 176.399 174.600 0.114 0.000 0.962 100 S CA 0.295 58.588 58.200 0.156 0.000 0.921 100 S CB 0.243 63.546 63.200 0.173 0.000 0.789 100 S HN 0.695 nan 8.310 nan 0.000 0.497 101 G N 1.339 110.199 108.800 0.100 0.000 2.471 101 G HA2 0.278 4.239 3.960 0.002 0.000 0.219 101 G HA3 0.278 4.239 3.960 0.002 0.000 0.219 101 G C 1.041 175.982 174.900 0.068 0.000 1.125 101 G CA 0.730 45.893 45.100 0.105 0.000 0.775 101 G HN 0.704 nan 8.290 nan 0.000 0.548 102 G N -0.645 108.191 108.800 0.060 0.000 2.367 102 G HA2 -0.185 3.776 3.960 0.002 0.000 0.181 102 G HA3 -0.185 3.776 3.960 0.002 0.000 0.181 102 G C 0.659 175.586 174.900 0.045 0.000 1.000 102 G CA 0.236 45.364 45.100 0.047 0.000 0.693 102 G HN 0.365 nan 8.290 nan 0.000 0.480 103 N N 1.026 119.751 118.700 0.042 0.000 2.197 103 N HA 0.362 5.103 4.740 0.002 0.000 0.228 103 N C 1.429 176.977 175.510 0.064 0.000 1.212 103 N CA 1.034 54.113 53.050 0.049 0.000 0.883 103 N CB 1.702 40.203 38.487 0.023 0.000 1.107 103 N HN 1.125 nan 8.380 nan 0.000 0.519 104 G N 2.242 111.089 108.800 0.078 0.000 2.582 104 G HA2 -0.355 3.606 3.960 0.002 0.000 0.288 104 G HA3 -0.355 3.606 3.960 0.002 0.000 0.288 104 G C 0.760 175.558 174.900 -0.169 0.000 1.247 104 G CA 0.395 45.545 45.100 0.083 0.000 0.972 104 G HN 0.239 nan 8.290 nan 0.000 0.557 105 M N 1.548 120.749 119.600 -0.664 0.000 2.659 105 M HA 0.044 4.525 4.480 0.002 0.000 0.243 105 M C 1.998 178.098 176.300 -0.333 0.000 1.111 105 M CA 0.432 55.187 55.300 -0.909 0.000 1.070 105 M CB -0.351 30.727 32.600 -2.537 0.000 1.525 105 M HN 0.462 nan 8.290 nan 0.000 0.517 106 N N 1.197 119.882 118.700 -0.025 0.000 2.443 106 N HA -0.091 4.650 4.740 0.002 0.000 0.184 106 N C 1.637 177.214 175.510 0.111 0.000 1.037 106 N CA 1.144 54.343 53.050 0.248 0.000 0.896 106 N CB -0.007 38.601 38.487 0.202 0.000 0.959 106 N HN 0.371 nan 8.380 nan 0.000 0.442 107 A N 0.130 122.920 122.820 -0.049 0.000 2.070 107 A HA -0.109 4.212 4.320 0.002 0.000 0.220 107 A C 0.668 178.078 177.584 -0.290 0.000 1.159 107 A CA 0.513 52.404 52.037 -0.243 0.000 0.656 107 A CB -0.217 18.478 19.000 -0.507 0.000 0.800 107 A HN 0.289 nan 8.150 nan 0.000 0.453 108 W N 0.450 121.729 121.300 -0.034 0.000 2.311 108 W HA 0.370 5.032 4.660 0.003 0.000 0.317 108 W C 0.681 177.261 176.519 0.102 0.000 1.065 108 W CA -0.854 56.502 57.345 0.019 0.000 1.364 108 W CB 1.033 30.485 29.460 -0.013 0.000 1.233 108 W HN 0.011 nan 8.180 nan 0.000 0.409 109 V N 3.860 123.897 119.914 0.206 0.000 2.282 109 V HA -0.361 3.760 4.120 0.002 0.000 0.249 109 V C 2.335 178.512 176.094 0.139 0.000 1.057 109 V CA 2.758 65.141 62.300 0.139 0.000 1.032 109 V CB -1.211 30.661 31.823 0.082 0.000 0.645 109 V HN 0.690 nan 8.190 nan 0.000 0.447 110 A N -1.057 121.868 122.820 0.174 0.000 1.972 110 A HA -0.277 4.044 4.320 0.002 0.000 0.219 110 A C 1.942 179.572 177.584 0.077 0.000 1.169 110 A CA 1.968 54.070 52.037 0.108 0.000 0.635 110 A CB -0.857 18.240 19.000 0.161 0.000 0.810 110 A HN 0.777 nan 8.150 nan 0.000 0.446 111 W N 0.556 121.858 121.300 0.004 0.000 2.379 111 W HA -0.125 4.536 4.660 0.001 0.000 0.307 111 W C 2.350 178.827 176.519 -0.070 0.000 1.200 111 W CA 1.775 59.071 57.345 -0.082 0.000 1.297 111 W CB -0.177 29.209 29.460 -0.123 0.000 1.140 111 W HN 0.226 nan 8.180 nan 0.000 0.507 112 R N 0.691 121.230 120.500 0.066 0.000 2.091 112 R HA -0.207 4.134 4.340 0.002 0.000 0.238 112 R C 1.675 177.800 176.300 -0.292 0.000 1.136 112 R CA 2.050 58.043 56.100 -0.179 0.000 0.959 112 R CB -0.997 29.359 30.300 0.093 0.000 0.856 112 R HN 0.222 nan 8.270 nan 0.000 0.437 113 N N 0.130 118.718 118.700 -0.187 0.000 2.135 113 N HA -0.066 4.675 4.740 0.002 0.000 0.186 113 N C 1.523 176.851 175.510 -0.304 0.000 1.027 113 N CA 1.176 54.102 53.050 -0.206 0.000 0.849 113 N CB -0.024 38.375 38.487 -0.147 0.000 1.002 113 N HN 0.183 nan 8.380 nan 0.000 0.425 114 R N -1.079 119.187 120.500 -0.390 0.000 2.308 114 R HA 0.315 4.656 4.340 0.002 0.000 0.202 114 R C 1.058 177.109 176.300 -0.415 0.000 0.898 114 R CA 0.159 55.945 56.100 -0.523 0.000 1.046 114 R CB -0.112 29.552 30.300 -1.060 0.000 1.026 114 R HN 0.300 nan 8.270 nan 0.000 0.512 115 c N 0.052 118.355 118.600 -0.494 0.000 2.683 115 c HA 0.238 4.809 4.570 0.002 0.000 0.491 115 c C 1.130 174.847 174.090 -0.622 0.000 1.342 115 c CA -0.640 55.405 56.329 -0.472 0.000 2.476 115 c CB 0.377 42.603 42.510 -0.473 0.000 3.150 115 c HN 0.253 nan 8.230 nan 0.000 0.551 116 K N 1.474 121.173 120.400 -1.169 0.000 2.466 116 K HA 0.293 4.614 4.320 0.002 0.000 0.278 116 K C 1.169 177.517 176.600 -0.420 0.000 1.048 116 K CA 1.319 56.984 56.287 -1.038 0.000 1.088 116 K CB -0.260 31.482 32.500 -1.264 0.000 0.884 116 K HN 0.700 nan 8.250 nan 0.000 0.478 117 G N 2.498 111.175 108.800 -0.206 0.000 2.179 117 G HA2 -0.306 3.655 3.960 0.002 0.000 0.260 117 G HA3 -0.306 3.655 3.960 0.002 0.000 0.260 117 G C 0.235 175.101 174.900 -0.056 0.000 0.977 117 G CA 0.656 45.697 45.100 -0.098 0.000 0.641 117 G HN 0.834 nan 8.290 nan 0.000 0.533 118 T N -2.240 112.283 114.554 -0.051 0.000 2.880 118 T HA 0.539 4.890 4.350 0.002 0.000 0.279 118 T C 0.001 174.746 174.700 0.075 0.000 0.990 118 T CA 0.295 62.403 62.100 0.014 0.000 0.938 118 T CB 1.828 70.719 68.868 0.038 0.000 1.206 118 T HN 0.143 nan 8.240 nan 0.000 0.573 119 D N 0.925 121.387 120.400 0.103 0.000 2.508 119 D HA 0.153 4.794 4.640 0.002 0.000 0.224 119 D C 1.573 178.005 176.300 0.221 0.000 1.171 119 D CA -0.487 53.593 54.000 0.132 0.000 1.006 119 D CB -0.313 40.545 40.800 0.096 0.000 1.073 119 D HN 0.503 nan 8.370 nan 0.000 0.513 120 V N 1.631 121.701 119.914 0.259 0.000 2.720 120 V HA -0.196 3.925 4.120 0.002 0.000 0.256 120 V C 2.100 178.422 176.094 0.380 0.000 1.082 120 V CA 1.766 64.293 62.300 0.378 0.000 1.101 120 V CB -1.184 30.812 31.823 0.288 0.000 0.693 120 V HN 0.570 nan 8.190 nan 0.000 0.479 121 H N 1.491 120.681 119.070 0.200 0.000 2.489 121 H HA 0.044 4.601 4.556 0.002 0.000 0.293 121 H C 2.151 177.554 175.328 0.124 0.000 1.066 121 H CA 1.534 57.676 56.048 0.157 0.000 1.305 121 H CB -0.254 29.568 29.762 0.099 0.000 1.386 121 H HN 0.504 nan 8.280 nan 0.000 0.551 122 A N 0.081 122.938 122.820 0.062 0.000 1.978 122 A HA -0.188 4.133 4.320 0.002 0.000 0.220 122 A C 1.838 179.269 177.584 -0.256 0.000 1.170 122 A CA 1.384 53.344 52.037 -0.129 0.000 0.636 122 A CB -1.192 17.694 19.000 -0.190 0.000 0.810 122 A HN 0.700 nan 8.150 nan 0.000 0.448 123 W N 0.096 121.386 121.300 -0.016 0.000 2.611 123 W HA 0.044 4.705 4.660 0.002 0.000 0.251 123 W C 1.676 178.165 176.519 -0.050 0.000 1.265 123 W CA 0.996 58.347 57.345 0.010 0.000 1.295 123 W CB -0.186 29.320 29.460 0.076 0.000 1.129 123 W HN 0.551 nan 8.180 nan 0.000 0.630 124 I N -2.371 118.183 120.570 -0.027 0.000 4.154 124 I HA 0.344 4.515 4.170 0.002 0.000 0.334 124 I C 1.082 177.092 176.117 -0.178 0.000 1.371 124 I CA -0.624 60.626 61.300 -0.083 0.000 1.110 124 I CB -0.303 37.649 38.000 -0.080 0.000 1.085 124 I HN -0.343 nan 8.210 nan 0.000 0.398 125 R N 2.306 122.656 120.500 -0.249 0.000 2.522 125 R HA 0.312 4.653 4.340 0.002 0.000 0.284 125 R C 1.218 177.477 176.300 -0.068 0.000 1.032 125 R CA 1.586 57.598 56.100 -0.146 0.000 1.049 125 R CB 0.278 30.518 30.300 -0.099 0.000 0.956 125 R HN 0.558 nan 8.270 nan 0.000 0.422 126 G N 2.487 111.271 108.800 -0.026 0.000 2.176 126 G HA2 -0.284 3.677 3.960 0.002 0.000 0.253 126 G HA3 -0.284 3.677 3.960 0.002 0.000 0.253 126 G C -0.118 174.774 174.900 -0.013 0.000 0.979 126 G CA 0.085 45.175 45.100 -0.016 0.000 0.641 126 G HN 0.675 nan 8.290 nan 0.000 0.530 127 c N 1.084 119.675 118.600 -0.015 0.000 2.365 127 c HA 0.784 5.355 4.570 0.002 0.000 0.349 127 c C 0.819 174.911 174.090 0.003 0.000 1.191 127 c CA -0.922 55.402 56.329 -0.008 0.000 2.114 127 c CB 1.109 43.612 42.510 -0.012 0.000 2.367 127 c HN 0.670 nan 8.230 nan 0.000 0.530 128 R N 2.290 122.792 120.500 0.003 0.000 2.229 128 R HA 0.812 5.153 4.340 0.002 0.000 0.332 128 R C -1.379 174.926 176.300 0.008 0.000 0.989 128 R CA -0.294 55.811 56.100 0.008 0.000 0.842 128 R CB 0.297 30.599 30.300 0.005 0.000 1.119 128 R HN 0.667 nan 8.270 nan 0.000 0.456 129 L N 0.000 121.232 121.223 0.016 0.000 2.949 129 L HA 0.000 4.341 4.340 0.002 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502