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 2xyk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSSETVTLYE AIGGDATVRA LTRRFYELMD TLPEAARCRA IHPADLSGSE DATA SEQUENCE AKFYDYLTGY LGGPPVYVEK HGHPMLRRRH FVAPIGPAER DEWLLCFRRA DATA SEQUENCE MDETIENAKL REIIWAPVER LAFHMQNQEA 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 S N -0.983 114.720 115.700 0.004 0.000 2.708 2 S HA 0.197 4.643 4.470 -0.038 0.000 0.214 2 S C 0.363 174.964 174.600 0.001 0.000 0.820 2 S CA 0.126 58.328 58.200 0.003 0.000 1.439 2 S CB -0.801 62.401 63.200 0.004 0.000 1.275 2 S HN 0.370 nan 8.310 nan 0.000 0.588 3 S N 2.528 118.228 115.700 -0.000 0.000 2.329 3 S HA 0.250 4.697 4.470 -0.038 0.000 0.234 3 S C 1.462 176.061 174.600 -0.001 0.000 1.288 3 S CA 0.240 58.440 58.200 -0.001 0.000 0.988 3 S CB -0.309 62.890 63.200 -0.002 0.000 0.924 3 S HN 0.528 nan 8.310 nan 0.000 0.479 4 E N 1.023 121.222 120.200 -0.001 0.000 2.347 4 E HA -0.078 4.249 4.350 -0.038 0.000 0.196 4 E C 0.703 177.303 176.600 -0.001 0.000 1.008 4 E CA 1.088 57.487 56.400 -0.001 0.000 0.852 4 E CB -0.801 28.899 29.700 -0.001 0.000 0.783 4 E HN 0.701 nan 8.360 nan 0.000 0.505 5 T N -0.450 114.103 114.554 -0.002 0.000 2.929 5 T HA 0.568 4.895 4.350 -0.038 0.000 0.284 5 T C 0.154 174.853 174.700 -0.002 0.000 1.014 5 T CA -0.457 61.641 62.100 -0.003 0.000 1.051 5 T CB 1.991 70.856 68.868 -0.006 0.000 1.028 5 T HN 0.153 nan 8.240 nan 0.000 0.485 6 V N -0.646 119.268 119.914 -0.001 0.000 3.040 6 V HA 0.854 4.951 4.120 -0.038 0.000 0.312 6 V C 0.418 176.513 176.094 0.002 0.000 1.115 6 V CA -0.903 61.399 62.300 0.004 0.000 0.998 6 V CB 1.175 33.002 31.823 0.007 0.000 1.042 6 V HN 1.257 nan 8.190 nan 0.000 0.433 7 T N 0.130 114.691 114.554 0.012 0.000 2.856 7 T HA 0.321 4.648 4.350 -0.038 0.000 0.306 7 T C 1.123 175.836 174.700 0.022 0.000 1.062 7 T CA 0.013 62.120 62.100 0.011 0.000 1.083 7 T CB 0.527 69.415 68.868 0.033 0.000 0.984 7 T HN 0.678 nan 8.240 nan 0.000 0.542 8 L N 0.625 121.851 121.223 0.005 0.000 2.127 8 L HA -0.043 4.274 4.340 -0.038 0.000 0.211 8 L C 2.412 179.314 176.870 0.054 0.000 1.089 8 L CA 1.404 56.253 54.840 0.015 0.000 0.757 8 L CB -0.786 41.267 42.059 -0.010 0.000 0.899 8 L HN 0.759 nan 8.230 nan 0.000 0.434 9 Y N 1.195 121.461 120.300 -0.058 0.000 2.070 9 Y HA -0.309 4.216 4.550 -0.043 0.000 0.280 9 Y C 2.518 178.404 175.900 -0.024 0.000 1.148 9 Y CA 1.975 60.049 58.100 -0.043 0.000 1.125 9 Y CB -0.165 38.260 38.460 -0.059 0.000 0.975 9 Y HN 0.177 nan 8.280 nan 0.000 0.492 10 E N -0.078 120.170 120.200 0.081 0.000 2.070 10 E HA -0.283 4.044 4.350 -0.038 0.000 0.197 10 E C 2.346 178.920 176.600 -0.044 0.000 1.004 10 E CA 1.238 57.634 56.400 -0.006 0.000 0.805 10 E CB -0.472 29.253 29.700 0.042 0.000 0.744 10 E HN 0.573 nan 8.360 nan 0.000 0.451 11 A N 1.518 124.327 122.820 -0.019 0.000 1.978 11 A HA -0.172 4.125 4.320 -0.038 0.000 0.220 11 A C 2.256 179.818 177.584 -0.036 0.000 1.170 11 A CA 1.546 53.571 52.037 -0.020 0.000 0.636 11 A CB -0.811 18.186 19.000 -0.005 0.000 0.810 11 A HN 0.448 nan 8.150 nan 0.000 0.448 12 I N -5.564 114.973 120.570 -0.056 0.000 3.603 12 I HA 0.489 4.635 4.170 -0.038 0.000 0.297 12 I C 1.204 177.264 176.117 -0.094 0.000 1.269 12 I CA 0.791 62.055 61.300 -0.061 0.000 1.361 12 I CB 0.297 38.271 38.000 -0.043 0.000 1.063 12 I HN 0.338 nan 8.210 nan 0.000 0.448 13 G N 0.603 109.320 108.800 -0.138 0.000 2.175 13 G HA2 0.081 4.018 3.960 -0.038 0.000 0.182 13 G HA3 0.081 4.018 3.960 -0.038 0.000 0.182 13 G C 0.778 175.533 174.900 -0.242 0.000 1.003 13 G CA -0.321 44.693 45.100 -0.143 0.000 0.666 13 G HN 1.266 nan 8.290 nan 0.000 0.506 14 G N 0.307 108.827 108.800 -0.466 0.000 2.547 14 G HA2 -0.198 3.739 3.960 -0.038 0.000 0.271 14 G HA3 -0.198 3.739 3.960 -0.038 0.000 0.271 14 G C 0.692 175.238 174.900 -0.590 0.000 1.209 14 G CA 1.243 45.774 45.100 -0.947 0.000 0.959 14 G HN 1.368 nan 8.290 nan 0.000 0.563 15 D N 0.204 120.435 120.400 -0.282 0.000 2.116 15 D HA 0.072 4.689 4.640 -0.038 0.000 0.193 15 D C 2.791 179.148 176.300 0.094 0.000 0.998 15 D CA 3.264 57.314 54.000 0.083 0.000 0.836 15 D CB -0.634 40.286 40.800 0.200 0.000 0.951 15 D HN 1.063 nan 8.370 nan 0.000 0.449 16 A N -0.837 121.993 122.820 0.018 0.000 1.972 16 A HA -0.144 4.153 4.320 -0.038 0.000 0.219 16 A C 2.375 179.964 177.584 0.008 0.000 1.169 16 A CA 2.149 54.196 52.037 0.017 0.000 0.635 16 A CB -0.922 18.075 19.000 -0.005 0.000 0.810 16 A HN 0.341 nan 8.150 nan 0.000 0.446 17 T N -0.451 114.086 114.554 -0.029 0.000 2.770 17 T HA -0.084 4.243 4.350 -0.038 0.000 0.263 17 T C 1.905 176.617 174.700 0.020 0.000 1.039 17 T CA 1.544 63.628 62.100 -0.027 0.000 1.142 17 T CB -0.360 68.465 68.868 -0.071 0.000 0.868 17 T HN 0.173 nan 8.240 nan 0.000 0.435 18 V N 1.495 121.442 119.914 0.054 0.000 2.343 18 V HA -0.163 3.934 4.120 -0.038 0.000 0.247 18 V C 2.607 178.850 176.094 0.247 0.000 1.051 18 V CA 1.549 63.943 62.300 0.157 0.000 1.036 18 V CB -0.613 31.344 31.823 0.223 0.000 0.654 18 V HN 0.356 nan 8.190 nan 0.000 0.451 19 R N 0.127 120.767 120.500 0.233 0.000 2.080 19 R HA -0.180 4.137 4.340 -0.038 0.000 0.236 19 R C 2.470 178.802 176.300 0.053 0.000 1.137 19 R CA 1.711 57.847 56.100 0.060 0.000 0.943 19 R CB -0.643 29.624 30.300 -0.055 0.000 0.846 19 R HN 0.542 nan 8.270 nan 0.000 0.431 20 A N 0.995 123.842 122.820 0.045 0.000 1.933 20 A HA -0.147 4.150 4.320 -0.038 0.000 0.218 20 A C 2.132 179.744 177.584 0.048 0.000 1.175 20 A CA 1.035 53.091 52.037 0.031 0.000 0.628 20 A CB -0.483 18.522 19.000 0.009 0.000 0.814 20 A HN 0.335 nan 8.150 nan 0.000 0.444 21 L N 0.016 121.268 121.223 0.049 0.000 2.027 21 L HA -0.152 4.165 4.340 -0.038 0.000 0.206 21 L C 2.912 179.850 176.870 0.113 0.000 1.074 21 L CA 2.309 57.163 54.840 0.023 0.000 0.745 21 L CB -0.451 41.592 42.059 -0.028 0.000 0.898 21 L HN 0.613 nan 8.230 nan 0.000 0.433 22 T N -3.004 111.672 114.554 0.203 0.000 2.777 22 T HA -0.179 4.148 4.350 -0.038 0.000 0.266 22 T C 1.991 176.974 174.700 0.470 0.000 1.040 22 T CA 0.904 63.247 62.100 0.406 0.000 1.141 22 T CB -0.463 68.679 68.868 0.456 0.000 0.868 22 T HN 0.316 nan 8.240 nan 0.000 0.444 23 R N 0.805 121.475 120.500 0.284 0.000 2.083 23 R HA -0.049 4.268 4.340 -0.038 0.000 0.237 23 R C 2.815 179.221 176.300 0.177 0.000 1.137 23 R CA 1.820 58.049 56.100 0.215 0.000 0.951 23 R CB -0.333 30.024 30.300 0.095 0.000 0.851 23 R HN 0.300 nan 8.270 nan 0.000 0.434 24 R N 0.665 121.239 120.500 0.123 0.000 2.092 24 R HA -0.134 4.183 4.340 -0.038 0.000 0.231 24 R C 1.921 178.255 176.300 0.056 0.000 1.119 24 R CA 1.321 57.458 56.100 0.062 0.000 0.970 24 R CB -0.844 29.471 30.300 0.024 0.000 0.864 24 R HN 0.173 nan 8.270 nan 0.000 0.440 25 F N 0.037 119.937 119.950 -0.084 0.000 2.065 25 F HA -0.260 4.247 4.527 -0.033 0.000 0.298 25 F C 1.383 177.002 175.800 -0.301 0.000 1.112 25 F CA 1.831 59.695 58.000 -0.227 0.000 1.212 25 F CB -0.673 38.184 39.000 -0.238 0.000 0.975 25 F HN 0.073 nan 8.300 nan 0.000 0.476 26 Y N 0.374 120.563 120.300 -0.186 0.000 2.263 26 Y HA -0.091 4.435 4.550 -0.040 0.000 0.292 26 Y C 2.611 178.373 175.900 -0.229 0.000 1.130 26 Y CA 1.523 59.430 58.100 -0.321 0.000 1.179 26 Y CB -0.971 37.425 38.460 -0.107 0.000 0.998 26 Y HN 0.233 nan 8.280 nan 0.000 0.532 27 E N 0.007 120.218 120.200 0.018 0.000 2.070 27 E HA -0.234 4.093 4.350 -0.038 0.000 0.197 27 E C 1.894 178.448 176.600 -0.077 0.000 1.004 27 E CA 1.384 57.774 56.400 -0.017 0.000 0.805 27 E CB -0.180 29.523 29.700 0.005 0.000 0.744 27 E HN 0.221 nan 8.360 nan 0.000 0.451 28 L N 0.715 121.865 121.223 -0.122 0.000 2.017 28 L HA -0.140 4.177 4.340 -0.038 0.000 0.208 28 L C 2.491 179.247 176.870 -0.189 0.000 1.073 28 L CA 1.760 56.518 54.840 -0.136 0.000 0.745 28 L CB -0.917 41.062 42.059 -0.133 0.000 0.894 28 L HN 0.384 nan 8.230 nan 0.000 0.432 29 M N -0.985 118.415 119.600 -0.334 0.000 2.202 29 M HA -0.242 4.215 4.480 -0.038 0.000 0.262 29 M C 1.510 177.695 176.300 -0.191 0.000 1.063 29 M CA 1.894 56.983 55.300 -0.352 0.000 1.097 29 M CB -0.142 32.077 32.600 -0.634 0.000 1.382 29 M HN 0.181 nan 8.290 nan 0.000 0.413 30 D N -0.769 119.548 120.400 -0.138 0.000 2.323 30 D HA -0.052 4.565 4.640 -0.038 0.000 0.209 30 D C 1.697 177.965 176.300 -0.054 0.000 0.973 30 D CA 1.604 55.561 54.000 -0.072 0.000 0.874 30 D CB 0.289 41.063 40.800 -0.042 0.000 0.930 30 D HN 0.560 nan 8.370 nan 0.000 0.521 31 T N -2.940 111.577 114.554 -0.062 0.000 2.964 31 T HA 0.225 4.552 4.350 -0.038 0.000 0.249 31 T C 0.966 175.642 174.700 -0.040 0.000 1.000 31 T CA -0.355 61.719 62.100 -0.043 0.000 0.992 31 T CB -0.145 68.701 68.868 -0.036 0.000 1.087 31 T HN -0.066 nan 8.240 nan 0.000 0.489 32 L N 2.997 124.189 121.223 -0.051 0.000 2.385 32 L HA 0.294 4.611 4.340 -0.038 0.000 0.281 32 L C -1.604 175.248 176.870 -0.030 0.000 1.106 32 L CA -1.922 52.895 54.840 -0.039 0.000 0.856 32 L CB 0.753 42.786 42.059 -0.043 0.000 1.186 32 L HN 0.008 nan 8.230 nan 0.000 0.453 33 P HA -0.209 nan 4.420 nan 0.000 0.218 33 P C 1.148 178.444 177.300 -0.006 0.000 1.146 33 P CA 1.009 64.102 63.100 -0.011 0.000 0.813 33 P CB 0.094 31.789 31.700 -0.007 0.000 0.778 34 E N -0.259 119.938 120.200 -0.005 0.000 2.482 34 E HA -0.017 4.310 4.350 -0.038 0.000 0.196 34 E C 1.085 177.689 176.600 0.006 0.000 1.047 34 E CA 0.774 57.177 56.400 0.004 0.000 0.869 34 E CB -0.584 29.121 29.700 0.008 0.000 0.836 34 E HN 0.159 nan 8.360 nan 0.000 0.520 35 A N 0.828 123.643 122.820 -0.008 0.000 2.460 35 A HA 0.584 4.881 4.320 -0.038 0.000 0.258 35 A C 1.972 179.554 177.584 -0.004 0.000 1.300 35 A CA 0.414 52.443 52.037 -0.012 0.000 0.913 35 A CB -0.059 18.907 19.000 -0.057 0.000 1.031 35 A HN 0.289 nan 8.150 nan 0.000 0.512 36 A N 0.522 123.345 122.820 0.005 0.000 1.933 36 A HA -0.141 4.156 4.320 -0.038 0.000 0.218 36 A C 2.169 179.770 177.584 0.028 0.000 1.175 36 A CA 1.690 53.734 52.037 0.012 0.000 0.628 36 A CB -0.283 18.723 19.000 0.010 0.000 0.814 36 A HN 0.432 nan 8.150 nan 0.000 0.444 37 R N -0.852 119.668 120.500 0.034 0.000 2.073 37 R HA -0.102 4.215 4.340 -0.038 0.000 0.234 37 R C 2.326 178.670 176.300 0.074 0.000 1.134 37 R CA 1.435 57.561 56.100 0.044 0.000 0.952 37 R CB -1.621 28.701 30.300 0.037 0.000 0.850 37 R HN 0.664 nan 8.270 nan 0.000 0.433 38 C N 0.451 119.808 119.300 0.094 0.000 2.429 38 C HA -0.025 4.412 4.460 -0.038 0.000 0.277 38 C C 2.665 177.783 174.990 0.214 0.000 1.262 38 C CA 0.877 59.997 59.018 0.171 0.000 1.733 38 C CB -0.634 27.204 27.740 0.163 0.000 2.010 38 C HN 0.391 nan 8.230 nan 0.000 0.483 39 R N 1.477 122.030 120.500 0.088 0.000 2.096 39 R HA 0.027 4.344 4.340 -0.038 0.000 0.235 39 R C 2.152 178.524 176.300 0.120 0.000 1.127 39 R CA 2.205 58.343 56.100 0.063 0.000 0.968 39 R CB -0.959 29.338 30.300 -0.006 0.000 0.861 39 R HN 0.545 nan 8.270 nan 0.000 0.440 40 A N 0.724 123.597 122.820 0.090 0.000 2.019 40 A HA -0.062 4.235 4.320 -0.038 0.000 0.219 40 A C 2.031 179.657 177.584 0.071 0.000 1.164 40 A CA 1.534 53.610 52.037 0.066 0.000 0.644 40 A CB -0.756 18.269 19.000 0.043 0.000 0.805 40 A HN 0.571 nan 8.150 nan 0.000 0.449 41 I N -4.933 115.692 120.570 0.092 0.000 3.728 41 I HA 0.192 4.339 4.170 -0.038 0.000 0.307 41 I C 0.624 176.733 176.117 -0.014 0.000 1.276 41 I CA -0.240 61.079 61.300 0.031 0.000 1.285 41 I CB -0.243 37.757 38.000 -0.000 0.000 1.038 41 I HN 0.123 nan 8.210 nan 0.000 0.445 42 H N 2.592 121.688 119.070 0.043 0.000 2.488 42 H HA 0.409 4.941 4.556 -0.039 0.000 0.347 42 H C -2.027 173.315 175.328 0.024 0.000 1.174 42 H CA -1.338 54.740 56.048 0.049 0.000 1.307 42 H CB 0.943 30.756 29.762 0.084 0.000 1.517 42 H HN 0.004 nan 8.280 nan 0.000 0.554 43 P HA -0.032 nan 4.420 nan 0.000 0.268 43 P C 0.302 177.637 177.300 0.059 0.000 1.208 43 P CA 0.089 63.226 63.100 0.062 0.000 0.777 43 P CB 0.557 32.280 31.700 0.038 0.000 0.875 44 A N 1.532 124.372 122.820 0.034 0.000 1.908 44 A HA -0.152 4.145 4.320 -0.038 0.000 0.218 44 A C 1.089 178.681 177.584 0.014 0.000 1.181 44 A CA 1.595 53.647 52.037 0.024 0.000 0.627 44 A CB -0.827 18.182 19.000 0.015 0.000 0.818 44 A HN 0.591 nan 8.150 nan 0.000 0.445 45 D N -0.446 119.958 120.400 0.008 0.000 2.317 45 D HA 0.396 5.013 4.640 -0.038 0.000 0.234 45 D C 0.564 176.852 176.300 -0.020 0.000 1.112 45 D CA -0.294 53.702 54.000 -0.006 0.000 0.840 45 D CB 0.901 41.698 40.800 -0.006 0.000 1.078 45 D HN 0.205 nan 8.370 nan 0.000 0.486 46 L N 2.870 124.064 121.223 -0.047 0.000 2.599 46 L HA -0.059 4.258 4.340 -0.038 0.000 0.230 46 L C 2.242 178.993 176.870 -0.199 0.000 1.141 46 L CA 0.203 54.968 54.840 -0.125 0.000 0.877 46 L CB -0.108 41.865 42.059 -0.143 0.000 1.009 46 L HN 0.382 nan 8.230 nan 0.000 0.447 47 S N -0.521 115.117 115.700 -0.104 0.000 2.402 47 S HA -0.101 4.346 4.470 -0.038 0.000 0.229 47 S C 2.036 176.600 174.600 -0.061 0.000 1.021 47 S CA 0.965 59.113 58.200 -0.086 0.000 0.974 47 S CB -0.599 62.579 63.200 -0.037 0.000 0.800 47 S HN 0.407 nan 8.310 nan 0.000 0.484 48 G N 1.170 109.948 108.800 -0.036 0.000 2.408 48 G HA2 -0.088 3.848 3.960 -0.038 0.000 0.217 48 G HA3 -0.088 3.848 3.960 -0.038 0.000 0.217 48 G C 1.579 176.486 174.900 0.012 0.000 1.150 48 G CA 0.859 45.964 45.100 0.008 0.000 0.776 48 G HN 0.576 nan 8.290 nan 0.000 0.542 49 S N 0.082 115.744 115.700 -0.064 0.000 2.368 49 S HA -0.110 4.337 4.470 -0.038 0.000 0.225 49 S C 2.090 176.644 174.600 -0.077 0.000 1.030 49 S CA 1.396 59.564 58.200 -0.053 0.000 0.999 49 S CB -0.214 62.912 63.200 -0.123 0.000 0.844 49 S HN 0.631 nan 8.310 nan 0.000 0.459 50 E N 1.112 121.083 120.200 -0.381 0.000 2.051 50 E HA -0.142 4.185 4.350 -0.038 0.000 0.192 50 E C 2.214 178.975 176.600 0.268 0.000 0.991 50 E CA 0.958 57.290 56.400 -0.113 0.000 0.799 50 E CB -0.244 29.332 29.700 -0.206 0.000 0.748 50 E HN 0.460 nan 8.360 nan 0.000 0.449 51 A N 1.540 124.478 122.820 0.196 0.000 1.883 51 A HA -0.239 4.058 4.320 -0.038 0.000 0.217 51 A C 2.055 179.896 177.584 0.429 0.000 1.186 51 A CA 1.866 54.089 52.037 0.311 0.000 0.624 51 A CB -0.418 18.710 19.000 0.212 0.000 0.822 51 A HN 0.160 nan 8.150 nan 0.000 0.444 52 K N -1.812 118.820 120.400 0.387 0.000 2.057 52 K HA -0.098 4.198 4.320 -0.038 0.000 0.207 52 K C 1.840 178.802 176.600 0.604 0.000 1.049 52 K CA 1.439 58.021 56.287 0.492 0.000 0.931 52 K CB -0.344 32.376 32.500 0.366 0.000 0.714 52 K HN 0.452 nan 8.250 nan 0.000 0.440 53 F N 1.079 121.281 119.950 0.420 0.000 2.146 53 F HA -0.219 4.287 4.527 -0.034 0.000 0.298 53 F C 2.270 178.350 175.800 0.468 0.000 1.096 53 F CA 0.858 59.132 58.000 0.458 0.000 1.275 53 F CB -0.645 38.720 39.000 0.608 0.000 1.008 53 F HN 0.048 nan 8.300 nan 0.000 0.480 54 Y N 1.221 121.722 120.300 0.336 0.000 2.128 54 Y HA -0.237 4.293 4.550 -0.033 0.000 0.284 54 Y C 2.135 178.141 175.900 0.175 0.000 1.154 54 Y CA 2.240 60.452 58.100 0.188 0.000 1.149 54 Y CB -0.932 37.653 38.460 0.208 0.000 0.976 54 Y HN 0.024 nan 8.280 nan 0.000 0.505 55 D N -0.867 119.578 120.400 0.075 0.000 2.117 55 D HA -0.215 4.402 4.640 -0.038 0.000 0.197 55 D C 1.966 178.335 176.300 0.115 0.000 0.987 55 D CA 1.709 55.716 54.000 0.012 0.000 0.829 55 D CB -0.817 40.146 40.800 0.271 0.000 0.961 55 D HN 0.535 nan 8.370 nan 0.000 0.460 56 Y N 1.276 121.646 120.300 0.117 0.000 2.114 56 Y HA -0.132 4.402 4.550 -0.026 0.000 0.284 56 Y C 2.140 177.993 175.900 -0.079 0.000 1.143 56 Y CA 1.369 59.428 58.100 -0.067 0.000 1.135 56 Y CB -0.432 37.891 38.460 -0.228 0.000 0.980 56 Y HN -0.097 nan 8.280 nan 0.000 0.499 57 L N -0.755 120.355 121.223 -0.189 0.000 2.083 57 L HA -0.253 4.064 4.340 -0.038 0.000 0.209 57 L C 2.351 179.148 176.870 -0.121 0.000 1.083 57 L CA 1.759 56.494 54.840 -0.174 0.000 0.752 57 L CB -1.042 40.918 42.059 -0.165 0.000 0.899 57 L HN 0.242 nan 8.230 nan 0.000 0.433 58 T N -0.178 114.284 114.554 -0.154 0.000 2.624 58 T HA -0.222 4.105 4.350 -0.038 0.000 0.268 58 T C 1.764 176.271 174.700 -0.322 0.000 1.041 58 T CA 1.768 63.753 62.100 -0.192 0.000 1.159 58 T CB -0.672 68.006 68.868 -0.318 0.000 0.863 58 T HN 0.596 nan 8.240 nan 0.000 0.434 59 G N -0.447 108.187 108.800 -0.278 0.000 2.394 59 G HA2 -0.196 3.741 3.960 -0.038 0.000 0.214 59 G HA3 -0.196 3.741 3.960 -0.038 0.000 0.214 59 G C 1.402 176.150 174.900 -0.253 0.000 1.176 59 G CA 0.685 45.629 45.100 -0.260 0.000 0.786 59 G HN 0.539 nan 8.290 nan 0.000 0.533 60 Y N 1.255 121.263 120.300 -0.487 0.000 2.165 60 Y HA -0.045 4.500 4.550 -0.007 0.000 0.286 60 Y C 2.344 178.112 175.900 -0.218 0.000 1.155 60 Y CA 1.304 59.139 58.100 -0.441 0.000 1.164 60 Y CB -0.228 37.805 38.460 -0.712 0.000 0.978 60 Y HN 0.107 nan 8.280 nan 0.000 0.513 61 L N -0.881 120.180 121.223 -0.270 0.000 2.478 61 L HA 0.097 4.414 4.340 -0.038 0.000 0.223 61 L C 1.757 178.535 176.870 -0.154 0.000 1.140 61 L CA 0.959 55.673 54.840 -0.210 0.000 0.842 61 L CB -0.465 41.628 42.059 0.058 0.000 0.953 61 L HN 0.550 nan 8.230 nan 0.000 0.452 62 G N -0.894 107.774 108.800 -0.221 0.000 2.175 62 G HA2 -0.174 3.763 3.960 -0.038 0.000 0.182 62 G HA3 -0.174 3.763 3.960 -0.038 0.000 0.182 62 G C 0.535 175.249 174.900 -0.309 0.000 1.003 62 G CA -0.334 44.647 45.100 -0.199 0.000 0.666 62 G HN 0.466 nan 8.290 nan 0.000 0.506 63 G N 0.344 108.722 108.800 -0.705 0.000 2.570 63 G HA2 0.572 4.509 3.960 -0.038 0.000 0.276 63 G HA3 0.572 4.509 3.960 -0.038 0.000 0.276 63 G C -1.515 173.066 174.900 -0.531 0.000 1.346 63 G CA -0.329 44.101 45.100 -1.117 0.000 1.034 63 G HN 0.240 nan 8.290 nan 0.000 0.512 64 P HA 0.118 nan 4.420 nan 0.000 0.265 64 P C -2.335 174.845 177.300 -0.199 0.000 1.187 64 P CA -0.856 62.109 63.100 -0.225 0.000 0.766 64 P CB 0.350 31.951 31.700 -0.164 0.000 0.820 65 P HA 0.041 nan 4.420 nan 0.000 0.226 65 P C 0.898 178.165 177.300 -0.056 0.000 1.783 65 P CA -0.083 62.964 63.100 -0.088 0.000 0.980 65 P CB -0.185 31.480 31.700 -0.059 0.000 1.967 66 V N 0.292 120.165 119.914 -0.069 0.000 2.358 66 V HA -0.260 3.837 4.120 -0.038 0.000 0.246 66 V C 2.221 178.314 176.094 -0.002 0.000 1.047 66 V CA 1.658 63.926 62.300 -0.052 0.000 1.035 66 V CB -1.408 30.367 31.823 -0.080 0.000 0.658 66 V HN 0.226 nan 8.190 nan 0.000 0.452 67 Y N 0.693 120.982 120.300 -0.018 0.000 2.145 67 Y HA -0.218 4.308 4.550 -0.041 0.000 0.286 67 Y C 2.408 178.358 175.900 0.084 0.000 1.145 67 Y CA 1.990 60.161 58.100 0.120 0.000 1.148 67 Y CB -0.298 38.296 38.460 0.224 0.000 0.981 67 Y HN 0.024 nan 8.280 nan 0.000 0.507 68 V N 1.303 121.345 119.914 0.215 0.000 2.343 68 V HA -0.310 3.787 4.120 -0.038 0.000 0.247 68 V C 2.294 178.372 176.094 -0.027 0.000 1.051 68 V CA 2.225 64.598 62.300 0.122 0.000 1.036 68 V CB -0.934 30.953 31.823 0.107 0.000 0.654 68 V HN 0.626 nan 8.190 nan 0.000 0.451 69 E N 0.992 121.156 120.200 -0.060 0.000 2.118 69 E HA -0.262 4.065 4.350 -0.038 0.000 0.195 69 E C 1.997 178.497 176.600 -0.166 0.000 0.992 69 E CA 1.750 58.097 56.400 -0.089 0.000 0.804 69 E CB -0.436 29.218 29.700 -0.076 0.000 0.741 69 E HN 0.529 nan 8.360 nan 0.000 0.458 70 K N -0.849 119.365 120.400 -0.310 0.000 2.076 70 K HA -0.021 4.276 4.320 -0.038 0.000 0.204 70 K C 1.715 177.950 176.600 -0.609 0.000 1.051 70 K CA 1.397 57.361 56.287 -0.537 0.000 0.949 70 K CB -0.022 31.946 32.500 -0.887 0.000 0.726 70 K HN 0.353 nan 8.250 nan 0.000 0.443 71 H N -1.245 117.647 119.070 -0.297 0.000 3.046 71 H HA 0.230 4.762 4.556 -0.040 0.000 0.262 71 H C 0.971 176.226 175.328 -0.121 0.000 1.044 71 H CA 0.708 56.575 56.048 -0.301 0.000 1.209 71 H CB 1.180 30.539 29.762 -0.672 0.000 1.507 71 H HN 0.339 nan 8.280 nan 0.000 0.507 72 G N 0.891 109.698 108.800 0.012 0.000 2.660 72 G HA2 -0.265 3.672 3.960 -0.038 0.000 0.247 72 G HA3 -0.265 3.672 3.960 -0.038 0.000 0.247 72 G C -0.563 174.457 174.900 0.199 0.000 1.328 72 G CA -0.292 44.867 45.100 0.099 0.000 0.884 72 G HN 0.580 nan 8.290 nan 0.000 0.531 73 H N 1.685 120.836 119.070 0.136 0.000 3.064 73 H HA 0.282 4.815 4.556 -0.038 0.000 0.329 73 H C -0.652 174.825 175.328 0.247 0.000 1.020 73 H CA 0.638 56.786 56.048 0.167 0.000 1.402 73 H CB 0.838 30.663 29.762 0.105 0.000 1.379 73 H HN 0.216 nan 8.280 nan 0.000 0.594 74 P HA -0.182 nan 4.420 nan 0.000 0.215 74 P C 0.341 177.755 177.300 0.190 0.000 1.153 74 P CA 1.199 64.411 63.100 0.187 0.000 0.853 74 P CB 0.095 31.807 31.700 0.019 0.000 0.788 75 M N -2.464 117.337 119.600 0.334 0.000 2.253 75 M HA -0.171 4.286 4.480 -0.038 0.000 0.195 75 M C 0.513 176.826 176.300 0.023 0.000 0.512 75 M CA 0.298 55.729 55.300 0.218 0.000 0.442 75 M CB -1.533 31.170 32.600 0.173 0.000 1.189 75 M HN -0.111 nan 8.290 nan 0.000 0.923 76 L N -1.160 120.054 121.223 -0.015 0.000 2.027 76 L HA -0.226 4.091 4.340 -0.038 0.000 0.206 76 L C 2.323 179.127 176.870 -0.111 0.000 1.074 76 L CA 2.098 56.895 54.840 -0.071 0.000 0.745 76 L CB -0.460 41.489 42.059 -0.183 0.000 0.898 76 L HN 0.645 nan 8.230 nan 0.000 0.433 77 R N 0.360 120.691 120.500 -0.280 0.000 2.096 77 R HA -0.235 4.082 4.340 -0.038 0.000 0.240 77 R C 2.525 178.326 176.300 -0.832 0.000 1.139 77 R CA 1.839 57.618 56.100 -0.536 0.000 0.952 77 R CB -0.223 29.694 30.300 -0.638 0.000 0.854 77 R HN 0.200 nan 8.270 nan 0.000 0.436 78 R N 0.312 120.370 120.500 -0.736 0.000 2.081 78 R HA -0.113 4.203 4.340 -0.038 0.000 0.235 78 R C 2.255 178.259 176.300 -0.493 0.000 1.131 78 R CA 1.583 57.168 56.100 -0.858 0.000 0.960 78 R CB -0.086 30.030 30.300 -0.307 0.000 0.856 78 R HN 0.262 nan 8.270 nan 0.000 0.436 79 R N -0.956 119.380 120.500 -0.274 0.000 2.096 79 R HA -0.133 4.183 4.340 -0.038 0.000 0.235 79 R C 1.888 178.020 176.300 -0.280 0.000 1.127 79 R CA 1.660 57.635 56.100 -0.208 0.000 0.968 79 R CB -0.348 29.845 30.300 -0.179 0.000 0.861 79 R HN 0.445 nan 8.270 nan 0.000 0.440 80 H N -0.951 117.938 119.070 -0.302 0.000 2.546 80 H HA -0.018 4.515 4.556 -0.039 0.000 0.277 80 H C 1.142 176.421 175.328 -0.082 0.000 1.004 80 H CA 0.619 56.530 56.048 -0.228 0.000 1.231 80 H CB 0.019 29.606 29.762 -0.291 0.000 1.382 80 H HN 0.073 nan 8.280 nan 0.000 0.580 81 F N 0.264 120.199 119.950 -0.026 0.000 2.373 81 F HA -0.149 4.356 4.527 -0.036 0.000 0.300 81 F C 2.165 177.932 175.800 -0.055 0.000 1.080 81 F CA 0.814 58.787 58.000 -0.045 0.000 1.417 81 F CB -0.967 38.007 39.000 -0.043 0.000 1.070 81 F HN 0.158 nan 8.300 nan 0.000 0.546 82 V N -2.718 117.251 119.914 0.091 0.000 3.461 82 V HA 0.437 4.534 4.120 -0.038 0.000 0.267 82 V C 0.873 176.960 176.094 -0.012 0.000 1.186 82 V CA 0.375 62.686 62.300 0.020 0.000 1.154 82 V CB -1.393 30.412 31.823 -0.031 0.000 0.802 82 V HN 0.123 nan 8.190 nan 0.000 0.474 83 A N 1.531 124.346 122.820 -0.007 0.000 2.374 83 A HA 0.843 5.140 4.320 -0.038 0.000 0.317 83 A C -2.959 174.627 177.584 0.004 0.000 1.094 83 A CA -2.040 49.982 52.037 -0.025 0.000 0.765 83 A CB 1.329 20.285 19.000 -0.073 0.000 1.268 83 A HN 0.218 nan 8.150 nan 0.000 0.438 84 P HA 0.318 nan 4.420 nan 0.000 0.274 84 P C -0.947 176.349 177.300 -0.006 0.000 1.470 84 P CA 0.374 63.472 63.100 -0.004 0.000 1.001 84 P CB -0.026 31.669 31.700 -0.008 0.000 1.332 85 I N 3.110 123.675 120.570 -0.009 0.000 2.337 85 I HA 0.342 4.489 4.170 -0.038 0.000 0.285 85 I C 1.247 177.337 176.117 -0.045 0.000 1.041 85 I CA -0.344 60.938 61.300 -0.031 0.000 1.199 85 I CB 1.279 39.243 38.000 -0.059 0.000 1.370 85 I HN 0.264 nan 8.210 nan 0.000 0.470 86 G N 6.091 114.868 108.800 -0.037 0.000 2.532 86 G HA2 0.366 4.303 3.960 -0.038 0.000 0.291 86 G HA3 0.366 4.303 3.960 -0.038 0.000 0.291 86 G C -1.974 172.887 174.900 -0.065 0.000 1.349 86 G CA -1.076 43.999 45.100 -0.041 0.000 1.038 86 G HN 0.297 nan 8.290 nan 0.000 0.518 87 P HA -0.078 nan 4.420 nan 0.000 0.216 87 P C 1.971 179.239 177.300 -0.054 0.000 1.150 87 P CA 2.111 65.166 63.100 -0.075 0.000 0.837 87 P CB 0.111 31.794 31.700 -0.029 0.000 0.786 88 A N -0.063 122.746 122.820 -0.018 0.000 1.855 88 A HA -0.208 4.089 4.320 -0.038 0.000 0.215 88 A C 2.149 179.745 177.584 0.021 0.000 1.191 88 A CA 1.746 53.787 52.037 0.007 0.000 0.613 88 A CB -1.320 17.689 19.000 0.015 0.000 0.829 88 A HN 0.079 nan 8.150 nan 0.000 0.442 89 E N -0.350 119.860 120.200 0.017 0.000 2.085 89 E HA -0.196 4.131 4.350 -0.038 0.000 0.194 89 E C 2.162 178.798 176.600 0.060 0.000 0.994 89 E CA 1.476 57.907 56.400 0.052 0.000 0.801 89 E CB -0.306 29.415 29.700 0.034 0.000 0.743 89 E HN 0.620 nan 8.360 nan 0.000 0.453 90 R N 0.772 121.246 120.500 -0.044 0.000 2.070 90 R HA -0.162 4.155 4.340 -0.038 0.000 0.233 90 R C 1.182 177.462 176.300 -0.032 0.000 1.137 90 R CA 1.852 57.872 56.100 -0.133 0.000 0.945 90 R CB -0.211 29.887 30.300 -0.338 0.000 0.845 90 R HN 0.116 nan 8.270 nan 0.000 0.430 91 D N 0.463 120.847 120.400 -0.025 0.000 2.178 91 D HA -0.130 4.487 4.640 -0.038 0.000 0.201 91 D C 1.708 178.103 176.300 0.158 0.000 0.980 91 D CA 1.189 55.231 54.000 0.071 0.000 0.842 91 D CB -0.075 40.760 40.800 0.058 0.000 0.948 91 D HN 0.476 nan 8.370 nan 0.000 0.472 92 E N -0.574 119.712 120.200 0.143 0.000 2.112 92 E HA -0.111 4.216 4.350 -0.038 0.000 0.190 92 E C 1.841 178.566 176.600 0.208 0.000 0.979 92 E CA 0.239 56.724 56.400 0.143 0.000 0.814 92 E CB -0.095 29.660 29.700 0.092 0.000 0.762 92 E HN 0.340 nan 8.360 nan 0.000 0.460 93 W N 1.521 122.868 121.300 0.077 0.000 2.335 93 W HA -0.212 4.423 4.660 -0.043 0.000 0.311 93 W C 1.732 178.432 176.519 0.303 0.000 1.213 93 W CA 1.386 58.831 57.345 0.167 0.000 1.274 93 W CB -0.111 29.411 29.460 0.103 0.000 1.148 93 W HN -0.018 nan 8.180 nan 0.000 0.498 94 L N 0.257 121.881 121.223 0.668 0.000 2.083 94 L HA -0.252 4.065 4.340 -0.038 0.000 0.209 94 L C 2.572 179.791 176.870 0.581 0.000 1.083 94 L CA 0.805 56.061 54.840 0.693 0.000 0.752 94 L CB -1.154 41.238 42.059 0.555 0.000 0.899 94 L HN 0.185 nan 8.230 nan 0.000 0.433 95 L N -0.185 121.254 121.223 0.360 0.000 1.994 95 L HA -0.255 4.062 4.340 -0.038 0.000 0.208 95 L C 2.508 179.476 176.870 0.164 0.000 1.071 95 L CA 2.149 57.119 54.840 0.216 0.000 0.745 95 L CB -0.926 41.215 42.059 0.137 0.000 0.892 95 L HN 0.377 nan 8.230 nan 0.000 0.431 96 C N -0.314 119.066 119.300 0.134 0.000 2.446 96 C HA -0.182 4.255 4.460 -0.038 0.000 0.277 96 C C 2.631 177.760 174.990 0.232 0.000 1.275 96 C CA 0.665 59.721 59.018 0.063 0.000 1.727 96 C CB -1.339 26.276 27.740 -0.209 0.000 2.010 96 C HN 0.649 nan 8.230 nan 0.000 0.486 97 F N 1.882 121.944 119.950 0.185 0.000 2.146 97 F HA -0.075 4.427 4.527 -0.042 0.000 0.298 97 F C 2.560 178.467 175.800 0.178 0.000 1.096 97 F CA 1.690 59.714 58.000 0.039 0.000 1.275 97 F CB -0.370 38.451 39.000 -0.297 0.000 1.008 97 F HN -0.025 nan 8.300 nan 0.000 0.480 98 R N 0.966 121.681 120.500 0.358 0.000 2.080 98 R HA -0.139 4.178 4.340 -0.038 0.000 0.236 98 R C 2.351 178.585 176.300 -0.109 0.000 1.137 98 R CA 1.888 57.997 56.100 0.015 0.000 0.943 98 R CB -0.664 29.513 30.300 -0.206 0.000 0.846 98 R HN 0.255 nan 8.270 nan 0.000 0.431 99 R N -0.401 120.067 120.500 -0.054 0.000 2.073 99 R HA -0.049 4.268 4.340 -0.038 0.000 0.234 99 R C 2.312 178.553 176.300 -0.098 0.000 1.134 99 R CA 1.517 57.574 56.100 -0.072 0.000 0.952 99 R CB -0.629 29.647 30.300 -0.041 0.000 0.850 99 R HN 0.310 nan 8.270 nan 0.000 0.433 100 A N 1.164 123.918 122.820 -0.110 0.000 1.908 100 A HA -0.217 4.080 4.320 -0.038 0.000 0.218 100 A C 2.183 179.646 177.584 -0.202 0.000 1.181 100 A CA 1.539 53.494 52.037 -0.137 0.000 0.627 100 A CB -0.482 18.450 19.000 -0.113 0.000 0.818 100 A HN 0.274 nan 8.150 nan 0.000 0.445 101 M N -0.911 118.500 119.600 -0.316 0.000 2.099 101 M HA -0.148 4.309 4.480 -0.038 0.000 0.262 101 M C 1.409 177.625 176.300 -0.141 0.000 1.067 101 M CA 1.921 57.060 55.300 -0.268 0.000 1.124 101 M CB -0.363 32.060 32.600 -0.295 0.000 1.353 101 M HN 0.345 nan 8.290 nan 0.000 0.410 102 D N 0.406 120.724 120.400 -0.135 0.000 2.123 102 D HA -0.180 4.437 4.640 -0.038 0.000 0.196 102 D C 1.785 178.038 176.300 -0.080 0.000 0.992 102 D CA 1.479 55.416 54.000 -0.105 0.000 0.833 102 D CB -0.269 40.460 40.800 -0.117 0.000 0.954 102 D HN 0.502 nan 8.370 nan 0.000 0.455 103 E N -0.404 119.748 120.200 -0.079 0.000 2.072 103 E HA -0.070 4.257 4.350 -0.038 0.000 0.190 103 E C 1.980 178.548 176.600 -0.053 0.000 0.982 103 E CA 1.169 57.534 56.400 -0.059 0.000 0.803 103 E CB 0.069 29.737 29.700 -0.053 0.000 0.755 103 E HN 0.179 nan 8.360 nan 0.000 0.453 104 T N 0.804 115.320 114.554 -0.063 0.000 2.894 104 T HA 0.076 4.403 4.350 -0.038 0.000 0.258 104 T C 0.908 175.580 174.700 -0.045 0.000 1.043 104 T CA 0.595 62.664 62.100 -0.052 0.000 1.141 104 T CB 0.144 68.976 68.868 -0.060 0.000 0.873 104 T HN -0.025 nan 8.240 nan 0.000 0.449 105 I N 1.983 122.524 120.570 -0.048 0.000 2.306 105 I HA 0.229 4.376 4.170 -0.038 0.000 0.288 105 I C 1.393 177.493 176.117 -0.028 0.000 1.036 105 I CA -0.306 60.974 61.300 -0.032 0.000 1.221 105 I CB 1.598 39.587 38.000 -0.019 0.000 1.385 105 I HN 0.128 nan 8.210 nan 0.000 0.472 106 E N 4.734 124.918 120.200 -0.025 0.000 2.097 106 E HA -0.231 4.096 4.350 -0.038 0.000 0.196 106 E C 1.013 177.603 176.600 -0.017 0.000 1.000 106 E CA 1.006 57.393 56.400 -0.022 0.000 0.804 106 E CB 0.206 29.894 29.700 -0.020 0.000 0.740 106 E HN 0.570 nan 8.360 nan 0.000 0.454 107 N N -0.133 118.560 118.700 -0.011 0.000 2.401 107 N HA 0.032 4.749 4.740 -0.038 0.000 0.255 107 N C 0.262 175.773 175.510 0.001 0.000 1.110 107 N CA 0.564 53.611 53.050 -0.004 0.000 0.949 107 N CB 1.396 39.882 38.487 -0.001 0.000 1.110 107 N HN 0.218 nan 8.380 nan 0.000 0.490 108 A N 4.594 127.413 122.820 -0.002 0.000 1.940 108 A HA -0.191 4.106 4.320 -0.038 0.000 0.219 108 A C 2.046 179.641 177.584 0.018 0.000 1.176 108 A CA 1.532 53.569 52.037 0.000 0.000 0.631 108 A CB -0.288 18.708 19.000 -0.006 0.000 0.814 108 A HN 0.691 nan 8.150 nan 0.000 0.446 109 K N 0.132 120.544 120.400 0.020 0.000 2.057 109 K HA -0.001 4.296 4.320 -0.038 0.000 0.207 109 K C 1.738 178.366 176.600 0.046 0.000 1.049 109 K CA 1.437 57.743 56.287 0.031 0.000 0.931 109 K CB -0.526 31.988 32.500 0.022 0.000 0.714 109 K HN 0.476 nan 8.250 nan 0.000 0.440 110 L N 0.119 121.366 121.223 0.040 0.000 2.093 110 L HA -0.119 4.198 4.340 -0.038 0.000 0.208 110 L C 2.554 179.475 176.870 0.085 0.000 1.085 110 L CA 1.231 56.102 54.840 0.052 0.000 0.755 110 L CB -0.433 41.646 42.059 0.033 0.000 0.904 110 L HN 0.180 nan 8.230 nan 0.000 0.435 111 R N 0.383 120.929 120.500 0.075 0.000 2.083 111 R HA -0.189 4.128 4.340 -0.038 0.000 0.237 111 R C 2.179 178.591 176.300 0.187 0.000 1.137 111 R CA 1.728 57.893 56.100 0.108 0.000 0.951 111 R CB -0.329 29.995 30.300 0.039 0.000 0.851 111 R HN 0.488 nan 8.270 nan 0.000 0.434 112 E N 0.356 120.642 120.200 0.144 0.000 2.106 112 E HA -0.153 4.174 4.350 -0.038 0.000 0.192 112 E C 2.053 178.787 176.600 0.224 0.000 0.984 112 E CA 0.944 57.462 56.400 0.197 0.000 0.806 112 E CB -0.095 29.678 29.700 0.120 0.000 0.750 112 E HN 0.365 nan 8.360 nan 0.000 0.458 113 I N 0.789 121.454 120.570 0.158 0.000 2.252 113 I HA -0.254 3.893 4.170 -0.038 0.000 0.245 113 I C 2.282 178.497 176.117 0.164 0.000 1.102 113 I CA 1.029 62.407 61.300 0.130 0.000 1.385 113 I CB -0.135 37.913 38.000 0.080 0.000 1.064 113 I HN 0.087 nan 8.210 nan 0.000 0.414 114 I N -0.248 120.450 120.570 0.212 0.000 2.286 114 I HA -0.299 3.848 4.170 -0.038 0.000 0.245 114 I C 2.451 178.779 176.117 0.352 0.000 1.104 114 I CA 1.305 62.772 61.300 0.278 0.000 1.397 114 I CB -0.421 37.766 38.000 0.312 0.000 1.072 114 I HN 0.473 nan 8.210 nan 0.000 0.417 115 W N 2.174 123.602 121.300 0.213 0.000 2.333 115 W HA -0.296 4.339 4.660 -0.041 0.000 0.316 115 W C 2.545 179.168 176.519 0.174 0.000 1.215 115 W CA 1.964 59.449 57.345 0.233 0.000 1.278 115 W CB -0.214 29.363 29.460 0.194 0.000 1.154 115 W HN 0.164 nan 8.180 nan 0.000 0.486 116 A N 1.367 124.260 122.820 0.122 0.000 1.883 116 A HA -0.208 4.089 4.320 -0.038 0.000 0.217 116 A C -0.239 177.277 177.584 -0.113 0.000 1.186 116 A CA 2.289 54.307 52.037 -0.033 0.000 0.624 116 A CB -2.207 16.847 19.000 0.089 0.000 0.822 116 A HN 0.278 nan 8.150 nan 0.000 0.444 117 P HA -0.071 nan 4.420 nan 0.000 0.217 117 P C 1.602 178.848 177.300 -0.091 0.000 1.150 117 P CA 1.080 64.174 63.100 -0.010 0.000 0.832 117 P CB -0.114 31.657 31.700 0.119 0.000 0.787 118 V N 0.267 120.104 119.914 -0.129 0.000 2.343 118 V HA -0.242 3.855 4.120 -0.038 0.000 0.247 118 V C 2.512 178.354 176.094 -0.419 0.000 1.051 118 V CA 1.913 64.049 62.300 -0.273 0.000 1.036 118 V CB -1.087 30.574 31.823 -0.271 0.000 0.654 118 V HN 0.207 nan 8.190 nan 0.000 0.451 119 E N 0.126 119.970 120.200 -0.593 0.000 2.085 119 E HA -0.259 4.068 4.350 -0.038 0.000 0.194 119 E C 2.467 178.980 176.600 -0.145 0.000 0.994 119 E CA 1.357 57.455 56.400 -0.503 0.000 0.801 119 E CB -0.064 29.197 29.700 -0.731 0.000 0.743 119 E HN 0.497 nan 8.360 nan 0.000 0.453 120 R N 0.001 120.398 120.500 -0.170 0.000 2.091 120 R HA -0.139 4.178 4.340 -0.038 0.000 0.238 120 R C 2.600 178.862 176.300 -0.062 0.000 1.136 120 R CA 1.344 57.386 56.100 -0.096 0.000 0.959 120 R CB -0.287 29.945 30.300 -0.113 0.000 0.856 120 R HN 0.273 nan 8.270 nan 0.000 0.437 121 L N -0.125 121.006 121.223 -0.154 0.000 2.056 121 L HA -0.148 4.169 4.340 -0.038 0.000 0.207 121 L C 2.669 179.358 176.870 -0.303 0.000 1.078 121 L CA 1.179 55.901 54.840 -0.196 0.000 0.749 121 L CB -0.513 41.371 42.059 -0.292 0.000 0.901 121 L HN 0.245 nan 8.230 nan 0.000 0.433 122 A N -0.188 122.382 122.820 -0.417 0.000 1.883 122 A HA -0.253 4.044 4.320 -0.038 0.000 0.217 122 A C 2.062 179.422 177.584 -0.373 0.000 1.186 122 A CA 1.719 53.411 52.037 -0.574 0.000 0.624 122 A CB -0.932 17.727 19.000 -0.569 0.000 0.822 122 A HN 0.325 nan 8.150 nan 0.000 0.444 123 F N -1.012 118.794 119.950 -0.239 0.000 2.216 123 F HA -0.146 4.357 4.527 -0.040 0.000 0.300 123 F C 2.332 178.078 175.800 -0.089 0.000 1.085 123 F CA 1.768 59.687 58.000 -0.135 0.000 1.326 123 F CB -0.353 38.594 39.000 -0.089 0.000 1.027 123 F HN 0.469 nan 8.300 nan 0.000 0.497 124 H N -0.854 118.191 119.070 -0.042 0.000 2.495 124 H HA -0.089 4.444 4.556 -0.038 0.000 0.287 124 H C 1.922 177.143 175.328 -0.179 0.000 1.033 124 H CA 0.725 56.716 56.048 -0.096 0.000 1.307 124 H CB 0.297 29.993 29.762 -0.111 0.000 1.401 124 H HN 0.079 nan 8.280 nan 0.000 0.555 125 M N 0.588 119.960 119.600 -0.379 0.000 2.349 125 M HA -0.044 4.413 4.480 -0.038 0.000 0.266 125 M C 1.026 177.139 176.300 -0.312 0.000 1.076 125 M CA 0.595 55.588 55.300 -0.511 0.000 1.126 125 M CB -0.914 31.203 32.600 -0.806 0.000 1.392 125 M HN 0.268 nan 8.290 nan 0.000 0.440 126 Q N 2.750 122.405 119.800 -0.242 0.000 2.286 126 Q HA -0.066 4.251 4.340 -0.038 0.000 0.290 126 Q C 0.329 176.295 176.000 -0.056 0.000 1.049 126 Q CA 0.593 56.307 55.803 -0.149 0.000 0.923 126 Q CB 0.321 28.968 28.738 -0.151 0.000 1.183 126 Q HN 0.615 nan 8.270 nan 0.000 0.383 127 N N 2.677 121.368 118.700 -0.015 0.000 2.184 127 N HA 0.050 4.766 4.740 -0.038 0.000 0.234 127 N C -0.756 174.747 175.510 -0.012 0.000 1.282 127 N CA -0.234 52.838 53.050 0.036 0.000 0.877 127 N CB 0.707 39.295 38.487 0.169 0.000 1.184 127 N HN 0.623 nan 8.380 nan 0.000 0.510 128 Q N -0.451 119.336 119.800 -0.022 0.000 2.511 128 Q HA 0.322 4.639 4.340 -0.038 0.000 0.289 128 Q C -0.588 175.400 176.000 -0.021 0.000 1.021 128 Q CA -0.705 55.082 55.803 -0.026 0.000 0.785 128 Q CB 1.954 30.676 28.738 -0.027 0.000 1.472 128 Q HN -0.136 nan 8.270 nan 0.000 0.411 129 E N 0.572 120.763 120.200 -0.015 0.000 2.190 129 E HA 0.262 4.589 4.350 -0.038 0.000 0.191 129 E C -0.149 176.448 176.600 -0.006 0.000 0.978 129 E CA 1.153 57.549 56.400 -0.007 0.000 0.839 129 E CB 0.597 30.296 29.700 -0.002 0.000 0.787 129 E HN 0.632 nan 8.360 nan 0.000 0.473 130 A N 0.000 122.815 122.820 -0.008 0.000 2.254 130 A HA 0.000 4.297 4.320 -0.038 0.000 0.244 130 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 130 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486