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 2j3o_1_F DATA FIRST_RESID 72 DATA SEQUENCE PcLTGPRTcK DLLDRGHFLS GWHTIYLPDc RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRVDGSVDFY RDWATYKQGF GSRLGEFWLG NDNIHALTAQ GTSELRTDLV DATA SEQUENCE DFEDNYQFAK YRSFKVADEA EKYNLVLGAF VEGSAGDSLT FHNNQSFSTK DATA SEQUENCE DQDNDLNTGN cAVMFQGAWW YKNcHTSNLN GRYLRGTHGS FANGINWKSG DATA SEQUENCE KGYNYSYKVS EMKVRPA 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 176.986 177.300 -0.523 0.000 1.155 72 P CA 0.000 62.957 63.100 -0.238 0.000 0.800 72 P CB 0.000 31.621 31.700 -0.131 0.000 0.726 73 c N 1.237 119.405 118.600 -0.720 0.000 2.344 73 c HA -0.224 4.346 4.570 0.000 0.000 0.267 73 c C 2.289 176.057 174.090 -0.537 0.000 1.124 73 c CA 1.716 57.465 56.329 -0.968 0.000 1.819 73 c CB -1.364 40.916 42.510 -0.383 0.000 2.098 73 c HN 0.393 nan 8.230 nan 0.000 0.442 74 L N 0.173 121.221 121.223 -0.292 0.000 2.395 74 L HA 0.026 4.366 4.340 0.000 0.000 0.218 74 L C 2.468 179.259 176.870 -0.132 0.000 1.130 74 L CA 1.780 56.522 54.840 -0.163 0.000 0.826 74 L CB -0.415 41.579 42.059 -0.108 0.000 0.941 74 L HN 0.689 nan 8.230 nan 0.000 0.451 75 T N -2.977 111.483 114.554 -0.157 0.000 3.084 75 T HA 0.258 4.608 4.350 0.000 0.000 0.270 75 T C 0.702 175.350 174.700 -0.087 0.000 1.008 75 T CA -0.043 61.998 62.100 -0.098 0.000 0.900 75 T CB 0.157 68.981 68.868 -0.073 0.000 1.084 75 T HN 0.134 nan 8.240 nan 0.000 0.538 76 G N 2.511 111.219 108.800 -0.153 0.000 2.477 76 G HA2 0.630 4.590 3.960 0.000 0.000 0.304 76 G HA3 0.630 4.590 3.960 0.000 0.000 0.304 76 G C -2.749 172.211 174.900 0.101 0.000 1.175 76 G CA -1.710 43.389 45.100 -0.002 0.000 0.907 76 G HN 0.213 nan 8.290 nan 0.000 0.509 77 P HA 0.145 nan 4.420 nan 0.000 0.268 77 P C 0.103 177.466 177.300 0.105 0.000 1.204 77 P CA -0.104 63.039 63.100 0.071 0.000 0.768 77 P CB 1.542 33.244 31.700 0.004 0.000 0.842 78 R N 0.808 121.334 120.500 0.043 0.000 2.206 78 R HA 0.118 4.458 4.340 0.000 0.000 0.198 78 R C 1.081 177.377 176.300 -0.007 0.000 0.986 78 R CA 0.732 56.855 56.100 0.039 0.000 1.029 78 R CB -0.057 30.254 30.300 0.017 0.000 0.966 78 R HN 0.616 nan 8.270 nan 0.000 0.487 79 T N -4.377 110.155 114.554 -0.038 0.000 2.838 79 T HA 0.194 4.544 4.350 0.000 0.000 0.292 79 T C 0.967 175.606 174.700 -0.101 0.000 1.113 79 T CA -0.939 61.124 62.100 -0.062 0.000 1.008 79 T CB 1.551 70.377 68.868 -0.070 0.000 1.259 79 T HN -0.013 nan 8.240 nan 0.000 0.520 80 c N 0.359 118.892 118.600 -0.112 0.000 2.435 80 c HA 0.079 4.649 4.570 0.000 0.000 0.279 80 c C 2.738 176.723 174.090 -0.174 0.000 1.321 80 c CA 0.774 57.008 56.329 -0.158 0.000 1.752 80 c CB -1.195 41.246 42.510 -0.116 0.000 1.959 80 c HN 1.014 nan 8.230 nan 0.000 0.500 81 K N 0.820 121.122 120.400 -0.163 0.000 2.097 81 K HA -0.172 4.148 4.320 0.000 0.000 0.206 81 K C 1.439 177.954 176.600 -0.142 0.000 1.049 81 K CA 1.662 57.846 56.287 -0.173 0.000 0.933 81 K CB -0.178 32.210 32.500 -0.186 0.000 0.717 81 K HN 0.412 nan 8.250 nan 0.000 0.442 82 D N 0.912 121.241 120.400 -0.118 0.000 2.123 82 D HA -0.172 4.468 4.640 0.000 0.000 0.196 82 D C 1.933 178.168 176.300 -0.108 0.000 0.992 82 D CA 1.010 54.953 54.000 -0.095 0.000 0.833 82 D CB -0.186 40.575 40.800 -0.066 0.000 0.954 82 D HN 0.199 nan 8.370 nan 0.000 0.455 83 L N 0.041 121.168 121.223 -0.159 0.000 2.083 83 L HA -0.167 4.173 4.340 0.000 0.000 0.209 83 L C 2.367 179.145 176.870 -0.154 0.000 1.083 83 L CA 0.439 55.162 54.840 -0.195 0.000 0.752 83 L CB -0.348 41.418 42.059 -0.488 0.000 0.899 83 L HN 0.077 nan 8.230 nan 0.000 0.433 84 L N -0.013 121.085 121.223 -0.208 0.000 1.994 84 L HA -0.241 4.099 4.340 0.000 0.000 0.208 84 L C 2.089 178.801 176.870 -0.263 0.000 1.071 84 L CA 1.934 56.621 54.840 -0.255 0.000 0.745 84 L CB -0.759 41.194 42.059 -0.176 0.000 0.892 84 L HN 0.205 nan 8.230 nan 0.000 0.431 85 D N -0.083 120.221 120.400 -0.160 0.000 2.149 85 D HA -0.226 4.414 4.640 0.000 0.000 0.194 85 D C 2.023 178.250 176.300 -0.122 0.000 1.001 85 D CA 1.518 55.449 54.000 -0.115 0.000 0.849 85 D CB -0.233 40.518 40.800 -0.081 0.000 0.939 85 D HN 0.426 nan 8.370 nan 0.000 0.449 86 R N -0.387 120.047 120.500 -0.110 0.000 2.328 86 R HA 0.233 4.573 4.340 0.000 0.000 0.206 86 R C 1.082 177.260 176.300 -0.203 0.000 0.990 86 R CA 0.526 56.574 56.100 -0.086 0.000 1.085 86 R CB 0.137 30.446 30.300 0.014 0.000 0.998 86 R HN 0.175 nan 8.270 nan 0.000 0.484 87 G N 1.041 109.611 108.800 -0.382 0.000 2.132 87 G HA2 -0.260 3.700 3.960 0.000 0.000 0.228 87 G HA3 -0.260 3.700 3.960 0.000 0.000 0.228 87 G C -0.636 173.779 174.900 -0.808 0.000 1.000 87 G CA -0.354 44.367 45.100 -0.631 0.000 0.693 87 G HN 0.504 nan 8.290 nan 0.000 0.515 88 H N -0.623 118.077 119.070 -0.618 0.000 2.741 88 H HA 0.538 5.094 4.556 0.000 0.000 0.282 88 H C 0.620 175.682 175.328 -0.444 0.000 1.122 88 H CA -0.500 55.315 56.048 -0.389 0.000 1.293 88 H CB 0.315 29.883 29.762 -0.323 0.000 1.415 88 H HN 0.169 nan 8.280 nan 0.000 0.472 89 F N 1.397 121.387 119.950 0.068 0.000 2.746 89 F HA 0.145 4.672 4.527 0.000 0.000 0.297 89 F C -0.024 175.808 175.800 0.052 0.000 1.113 89 F CA -0.168 57.855 58.000 0.038 0.000 1.367 89 F CB 0.358 39.363 39.000 0.009 0.000 1.111 89 F HN 0.314 nan 8.300 nan 0.000 0.590 90 L N -0.121 121.238 121.223 0.226 0.000 2.307 90 L HA 0.340 4.680 4.340 0.000 0.000 0.282 90 L C 0.621 177.589 176.870 0.163 0.000 1.051 90 L CA -0.401 54.542 54.840 0.172 0.000 0.804 90 L CB 1.198 43.350 42.059 0.155 0.000 1.197 90 L HN -0.180 nan 8.230 nan 0.000 0.431 91 S N 1.129 116.893 115.700 0.106 0.000 2.573 91 S HA 0.710 5.180 4.470 0.000 0.000 0.277 91 S C 0.372 175.020 174.600 0.080 0.000 1.346 91 S CA 0.202 58.445 58.200 0.073 0.000 1.034 91 S CB 0.821 64.033 63.200 0.021 0.000 0.879 91 S HN 0.990 nan 8.310 nan 0.000 0.528 92 G N 0.359 109.173 108.800 0.022 0.000 2.320 92 G HA2 0.307 4.267 3.960 0.000 0.000 0.297 92 G HA3 0.307 4.267 3.960 0.000 0.000 0.297 92 G C -2.265 172.500 174.900 -0.225 0.000 1.344 92 G CA -1.162 43.900 45.100 -0.063 0.000 0.851 92 G HN 0.565 nan 8.290 nan 0.000 0.567 93 W N 0.811 122.010 121.300 -0.169 0.000 2.335 93 W HA 0.689 5.349 4.660 0.000 0.000 0.306 93 W C 0.261 176.570 176.519 -0.350 0.000 1.216 93 W CA 0.181 57.419 57.345 -0.178 0.000 1.237 93 W CB 0.874 30.230 29.460 -0.174 0.000 1.243 93 W HN 0.563 nan 8.180 nan 0.000 0.493 94 H N -0.275 118.805 119.070 0.016 0.000 2.865 94 H HA 0.440 4.996 4.556 0.000 0.000 0.372 94 H C -0.085 175.197 175.328 -0.076 0.000 1.173 94 H CA -1.059 54.949 56.048 -0.067 0.000 1.147 94 H CB 1.796 31.444 29.762 -0.190 0.000 1.805 94 H HN 0.198 nan 8.280 nan 0.000 0.553 95 T N 1.428 115.985 114.554 0.004 0.000 2.806 95 T HA 0.582 4.932 4.350 0.000 0.000 0.290 95 T C 0.079 174.655 174.700 -0.206 0.000 0.966 95 T CA -0.703 61.323 62.100 -0.124 0.000 1.060 95 T CB -0.148 68.609 68.868 -0.185 0.000 0.927 95 T HN 0.571 nan 8.240 nan 0.000 0.485 96 I N 1.087 121.503 120.570 -0.257 0.000 3.067 96 I HA 0.702 4.872 4.170 0.000 0.000 0.312 96 I C -1.604 174.276 176.117 -0.394 0.000 1.073 96 I CA -1.849 59.315 61.300 -0.226 0.000 1.016 96 I CB 1.888 39.830 38.000 -0.096 0.000 1.227 96 I HN 0.539 nan 8.210 nan 0.000 0.456 97 Y N 2.745 123.031 120.300 -0.023 0.000 2.328 97 Y HA 0.564 5.114 4.550 0.000 0.000 0.337 97 Y C 0.140 176.027 175.900 -0.023 0.000 0.966 97 Y CA -0.570 57.518 58.100 -0.019 0.000 1.136 97 Y CB 1.554 40.003 38.460 -0.018 0.000 1.170 97 Y HN 0.390 nan 8.280 nan 0.000 0.470 98 L N 5.064 126.338 121.223 0.084 0.000 2.456 98 L HA 0.109 4.449 4.340 0.000 0.000 0.246 98 L C -1.158 175.738 176.870 0.043 0.000 1.238 98 L CA -1.447 53.415 54.840 0.036 0.000 0.826 98 L CB 0.120 42.186 42.059 0.011 0.000 1.150 98 L HN 0.427 nan 8.230 nan 0.000 0.514 99 P HA -0.217 nan 4.420 nan 0.000 0.217 99 P C 0.483 177.790 177.300 0.011 0.000 1.158 99 P CA 1.571 64.668 63.100 -0.004 0.000 0.887 99 P CB -0.047 31.633 31.700 -0.035 0.000 0.792 100 D N -2.827 117.584 120.400 0.018 0.000 2.328 100 D HA 0.016 4.656 4.640 0.000 0.000 0.221 100 D C 0.284 176.610 176.300 0.043 0.000 1.072 100 D CA -0.335 53.679 54.000 0.024 0.000 0.850 100 D CB -1.097 39.717 40.800 0.024 0.000 0.922 100 D HN 0.154 nan 8.370 nan 0.000 0.516 101 c N -0.730 117.914 118.600 0.074 0.000 5.102 101 c HA -0.185 4.385 4.570 0.000 0.000 0.236 101 c C 0.818 175.018 174.090 0.183 0.000 1.316 101 c CA -0.180 56.226 56.329 0.128 0.000 1.394 101 c CB -2.653 39.889 42.510 0.052 0.000 1.902 101 c HN 0.635 nan 8.230 nan 0.000 0.644 102 R N 2.138 122.704 120.500 0.109 0.000 2.484 102 R HA 0.269 4.609 4.340 0.000 0.000 0.293 102 R C -2.349 173.988 176.300 0.062 0.000 1.023 102 R CA -0.243 55.907 56.100 0.082 0.000 1.037 102 R CB 0.557 30.882 30.300 0.043 0.000 0.951 102 R HN 0.261 nan 8.270 nan 0.000 0.418 103 P HA 0.095 nan 4.420 nan 0.000 0.275 103 P C -1.173 176.030 177.300 -0.162 0.000 1.227 103 P CA -0.156 62.806 63.100 -0.231 0.000 0.781 103 P CB 0.824 32.396 31.700 -0.213 0.000 0.906 104 L N 2.546 123.648 121.223 -0.202 0.000 2.439 104 L HA 0.341 4.681 4.340 0.000 0.000 0.270 104 L C -0.780 176.025 176.870 -0.108 0.000 0.972 104 L CA -0.410 54.363 54.840 -0.112 0.000 0.836 104 L CB 2.130 44.145 42.059 -0.073 0.000 1.255 104 L HN 0.274 nan 8.230 nan 0.000 0.404 105 T N 4.277 118.799 114.554 -0.054 0.000 2.780 105 T HA 0.496 4.846 4.350 0.000 0.000 0.294 105 T C -0.034 174.753 174.700 0.145 0.000 0.949 105 T CA -0.263 61.852 62.100 0.025 0.000 1.074 105 T CB 1.131 70.010 68.868 0.018 0.000 0.910 105 T HN 0.476 nan 8.240 nan 0.000 0.501 106 V N 1.630 121.626 119.914 0.137 0.000 3.181 106 V HA 0.783 4.903 4.120 0.000 0.000 0.308 106 V C -1.108 174.765 176.094 -0.368 0.000 1.214 106 V CA -1.467 60.822 62.300 -0.017 0.000 1.053 106 V CB 1.937 33.718 31.823 -0.070 0.000 1.069 106 V HN 0.598 nan 8.190 nan 0.000 0.441 107 L N 2.190 122.878 121.223 -0.892 0.000 2.257 107 L HA 0.697 5.037 4.340 0.000 0.000 0.290 107 L C -0.235 176.393 176.870 -0.404 0.000 1.044 107 L CA 0.144 54.340 54.840 -1.074 0.000 0.810 107 L CB 0.265 41.482 42.059 -1.403 0.000 1.193 107 L HN 0.945 nan 8.230 nan 0.000 0.425 108 c N 3.726 122.179 118.600 -0.245 0.000 2.307 108 c HA 0.382 4.952 4.570 0.000 0.000 0.340 108 c C 0.041 174.095 174.090 -0.059 0.000 1.275 108 c CA -0.758 55.510 56.329 -0.102 0.000 1.811 108 c CB 0.513 42.959 42.510 -0.107 0.000 2.372 108 c HN 0.734 nan 8.230 nan 0.000 0.531 109 D N 3.651 124.059 120.400 0.013 0.000 2.396 109 D HA 0.252 4.892 4.640 0.000 0.000 0.225 109 D C 0.457 176.821 176.300 0.107 0.000 1.121 109 D CA -0.315 53.712 54.000 0.044 0.000 0.853 109 D CB 0.689 41.511 40.800 0.037 0.000 1.043 109 D HN 0.337 nan 8.370 nan 0.000 0.500 110 M N 2.398 122.038 119.600 0.067 0.000 2.453 110 M HA 0.085 4.565 4.480 0.000 0.000 0.239 110 M C 0.716 177.075 176.300 0.098 0.000 1.151 110 M CA 0.067 55.413 55.300 0.077 0.000 0.989 110 M CB 0.001 32.642 32.600 0.067 0.000 1.548 110 M HN 0.396 nan 8.290 nan 0.000 0.479 111 D N 0.100 120.548 120.400 0.080 0.000 2.929 111 D HA 0.056 4.696 4.640 0.000 0.000 0.291 111 D C -0.150 176.166 176.300 0.026 0.000 1.086 111 D CA 0.800 54.824 54.000 0.040 0.000 0.971 111 D CB 0.717 41.514 40.800 -0.005 0.000 1.275 111 D HN 0.099 nan 8.370 nan 0.000 0.469 112 T N 1.798 116.356 114.554 0.006 0.000 2.870 112 T HA 0.098 4.448 4.350 0.000 0.000 0.300 112 T C -0.002 174.746 174.700 0.081 0.000 0.989 112 T CA 0.055 62.115 62.100 -0.067 0.000 1.139 112 T CB 0.863 69.595 68.868 -0.226 0.000 0.920 112 T HN 0.115 nan 8.240 nan 0.000 0.537 113 D N 1.787 122.195 120.400 0.013 0.000 2.689 113 D HA -0.195 4.445 4.640 0.000 0.000 0.237 113 D C 1.228 177.651 176.300 0.204 0.000 1.148 113 D CA 1.897 55.953 54.000 0.092 0.000 0.656 113 D CB -1.373 39.494 40.800 0.111 0.000 1.050 113 D HN 1.201 nan 8.370 nan 0.000 0.426 114 G N -1.682 107.187 108.800 0.115 0.000 2.179 114 G HA2 0.093 4.053 3.960 0.000 0.000 0.260 114 G HA3 0.093 4.053 3.960 0.000 0.000 0.260 114 G C 1.363 176.310 174.900 0.078 0.000 0.977 114 G CA 0.708 45.855 45.100 0.078 0.000 0.641 114 G HN 1.819 nan 8.290 nan 0.000 0.533 115 G N -1.163 107.744 108.800 0.178 0.000 2.741 115 G HA2 0.450 4.410 3.960 0.000 0.000 0.222 115 G HA3 0.450 4.410 3.960 0.000 0.000 0.222 115 G C 1.534 176.384 174.900 -0.082 0.000 1.364 115 G CA 1.283 46.470 45.100 0.145 0.000 0.866 115 G HN 2.563 nan 8.290 nan 0.000 0.555 116 G N -2.441 106.304 108.800 -0.092 0.000 2.149 116 G HA2 -0.115 3.845 3.960 0.000 0.000 0.235 116 G HA3 -0.115 3.845 3.960 0.000 0.000 0.235 116 G C 0.197 174.920 174.900 -0.295 0.000 1.018 116 G CA 1.020 45.980 45.100 -0.232 0.000 0.728 116 G HN 1.545 nan 8.290 nan 0.000 0.508 117 W N 0.205 121.464 121.300 -0.069 0.000 2.433 117 W HA 0.616 5.276 4.660 0.000 0.000 0.315 117 W C 0.496 176.972 176.519 -0.071 0.000 1.087 117 W CA -0.686 56.624 57.345 -0.058 0.000 1.205 117 W CB 1.435 30.857 29.460 -0.063 0.000 1.288 117 W HN 0.041 nan 8.180 nan 0.000 0.504 118 T N 3.335 118.003 114.554 0.190 0.000 2.728 118 T HA 0.299 4.649 4.350 0.000 0.000 0.296 118 T C -0.205 174.578 174.700 0.139 0.000 0.940 118 T CA -0.480 61.682 62.100 0.102 0.000 1.013 118 T CB 0.311 69.224 68.868 0.075 0.000 0.912 118 T HN 0.092 nan 8.240 nan 0.000 0.484 119 V N 6.314 126.255 119.914 0.046 0.000 2.385 119 V HA 0.241 4.361 4.120 0.000 0.000 0.269 119 V C 0.658 176.835 176.094 0.139 0.000 1.043 119 V CA -0.377 61.925 62.300 0.003 0.000 0.906 119 V CB 0.041 31.855 31.823 -0.015 0.000 0.995 119 V HN 0.957 nan 8.190 nan 0.000 0.467 120 F N 1.420 121.385 119.950 0.025 0.000 2.717 120 F HA 0.452 4.979 4.527 0.000 0.000 0.295 120 F C 0.612 176.322 175.800 -0.149 0.000 1.117 120 F CA -0.023 57.959 58.000 -0.030 0.000 1.361 120 F CB 0.342 39.209 39.000 -0.221 0.000 1.112 120 F HN 0.431 nan 8.300 nan 0.000 0.594 121 Q N 1.976 121.469 119.800 -0.512 0.000 2.331 121 Q HA 0.472 4.812 4.340 0.000 0.000 0.272 121 Q C -1.582 174.114 176.000 -0.506 0.000 1.062 121 Q CA -0.614 54.997 55.803 -0.321 0.000 0.806 121 Q CB 2.665 31.425 28.738 0.037 0.000 1.312 121 Q HN 0.532 nan 8.270 nan 0.000 0.431 122 R N 3.096 123.269 120.500 -0.546 0.000 2.549 122 R HA 0.373 4.713 4.340 0.000 0.000 0.291 122 R C -1.283 174.894 176.300 -0.206 0.000 1.164 122 R CA -0.498 55.325 56.100 -0.462 0.000 0.973 122 R CB 0.932 30.805 30.300 -0.712 0.000 1.210 122 R HN 0.521 nan 8.270 nan 0.000 0.422 123 R N 3.318 123.736 120.500 -0.137 0.000 2.393 123 R HA 0.391 4.731 4.340 0.000 0.000 0.310 123 R C -0.161 176.173 176.300 0.057 0.000 0.968 123 R CA -0.598 55.477 56.100 -0.043 0.000 0.867 123 R CB 1.999 32.277 30.300 -0.036 0.000 1.124 123 R HN 0.445 nan 8.270 nan 0.000 0.450 124 V N 1.020 120.985 119.914 0.085 0.000 3.221 124 V HA -0.016 4.104 4.120 0.000 0.000 0.254 124 V C -0.216 175.924 176.094 0.077 0.000 1.586 124 V CA 1.113 63.466 62.300 0.088 0.000 1.074 124 V CB 0.589 32.440 31.823 0.048 0.000 0.912 124 V HN 0.874 nan 8.190 nan 0.000 0.426 125 D N -1.614 118.660 120.400 -0.210 0.000 2.475 125 D HA 0.218 4.858 4.640 0.000 0.000 0.306 125 D C 1.320 177.070 176.300 -0.917 0.000 1.304 125 D CA 0.894 54.679 54.000 -0.359 0.000 0.862 125 D CB 0.322 41.059 40.800 -0.105 0.000 1.306 125 D HN 0.650 nan 8.370 nan 0.000 0.494 126 G N 0.830 108.721 108.800 -1.514 0.000 2.184 126 G HA2 -0.374 3.586 3.960 0.000 0.000 0.264 126 G HA3 -0.374 3.586 3.960 0.000 0.000 0.264 126 G C 1.243 175.999 174.900 -0.240 0.000 0.975 126 G CA 1.109 45.650 45.100 -0.933 0.000 0.642 126 G HN 0.893 nan 8.290 nan 0.000 0.536 127 S N -1.529 114.080 115.700 -0.153 0.000 2.447 127 S HA 0.363 4.833 4.470 0.000 0.000 0.233 127 S C 0.901 175.542 174.600 0.068 0.000 1.006 127 S CA 1.102 59.292 58.200 -0.016 0.000 0.957 127 S CB 0.451 63.652 63.200 0.002 0.000 0.773 127 S HN 0.959 nan 8.310 nan 0.000 0.507 128 V N 2.078 122.084 119.914 0.154 0.000 2.628 128 V HA 0.442 4.562 4.120 0.000 0.000 0.306 128 V C -0.847 175.446 176.094 0.332 0.000 1.045 128 V CA -0.994 61.442 62.300 0.226 0.000 0.905 128 V CB 1.823 33.811 31.823 0.276 0.000 0.997 128 V HN 0.247 nan 8.190 nan 0.000 0.436 129 D N 2.271 122.798 120.400 0.212 0.000 2.295 129 D HA 0.289 4.929 4.640 0.000 0.000 0.248 129 D C -0.039 176.383 176.300 0.204 0.000 1.154 129 D CA 0.010 54.146 54.000 0.228 0.000 0.857 129 D CB 0.908 41.773 40.800 0.108 0.000 1.117 129 D HN 0.340 nan 8.370 nan 0.000 0.468 130 F N 2.599 122.691 119.950 0.238 0.000 2.695 130 F HA 0.146 4.673 4.527 0.000 0.000 0.303 130 F C 0.227 176.218 175.800 0.318 0.000 1.091 130 F CA -0.438 57.765 58.000 0.339 0.000 1.300 130 F CB -0.041 39.215 39.000 0.427 0.000 1.071 130 F HN 0.408 nan 8.300 nan 0.000 0.578 131 Y N 3.113 123.538 120.300 0.209 0.000 2.724 131 Y HA 0.393 4.943 4.550 0.000 0.000 0.332 131 Y C 0.170 176.102 175.900 0.054 0.000 1.276 131 Y CA -0.884 57.305 58.100 0.150 0.000 1.597 131 Y CB -0.635 37.887 38.460 0.102 0.000 1.584 131 Y HN -0.156 nan 8.280 nan 0.000 0.478 132 R N 1.542 122.005 120.500 -0.061 0.000 2.939 132 R HA 0.316 4.656 4.340 0.000 0.000 0.254 132 R C -0.583 175.694 176.300 -0.040 0.000 1.123 132 R CA -0.888 55.085 56.100 -0.212 0.000 1.020 132 R CB 0.785 30.705 30.300 -0.632 0.000 1.206 132 R HN 0.562 nan 8.270 nan 0.000 0.491 133 D N -1.124 119.248 120.400 -0.046 0.000 2.388 133 D HA 0.002 4.642 4.640 0.000 0.000 0.254 133 D C 0.966 177.418 176.300 0.254 0.000 1.111 133 D CA -0.666 53.384 54.000 0.083 0.000 0.993 133 D CB 0.625 41.454 40.800 0.048 0.000 1.118 133 D HN 0.480 nan 8.370 nan 0.000 0.502 134 W N 0.669 122.039 121.300 0.117 0.000 2.318 134 W HA -0.288 4.372 4.660 0.000 0.000 0.313 134 W C 1.740 178.372 176.519 0.188 0.000 1.221 134 W CA 2.417 59.877 57.345 0.190 0.000 1.266 134 W CB -0.440 29.111 29.460 0.152 0.000 1.150 134 W HN 0.549 nan 8.180 nan 0.000 0.496 135 A N 0.098 123.117 122.820 0.330 0.000 1.978 135 A HA -0.204 4.116 4.320 0.000 0.000 0.220 135 A C 1.921 179.562 177.584 0.095 0.000 1.170 135 A CA 2.477 54.634 52.037 0.200 0.000 0.636 135 A CB -1.078 18.017 19.000 0.159 0.000 0.810 135 A HN 0.328 nan 8.150 nan 0.000 0.448 136 T N -2.091 112.498 114.554 0.059 0.000 2.894 136 T HA -0.007 4.343 4.350 0.000 0.000 0.258 136 T C 1.714 176.448 174.700 0.057 0.000 1.043 136 T CA 1.208 63.293 62.100 -0.024 0.000 1.141 136 T CB -0.357 68.357 68.868 -0.256 0.000 0.873 136 T HN 0.500 nan 8.240 nan 0.000 0.449 137 Y N 1.941 122.260 120.300 0.032 0.000 2.242 137 Y HA -0.039 4.511 4.550 0.000 0.000 0.291 137 Y C 2.527 178.367 175.900 -0.101 0.000 1.137 137 Y CA 1.136 59.253 58.100 0.028 0.000 1.181 137 Y CB -0.077 38.321 38.460 -0.104 0.000 0.989 137 Y HN 0.078 nan 8.280 nan 0.000 0.527 138 K N 0.336 120.653 120.400 -0.139 0.000 2.211 138 K HA -0.248 4.072 4.320 0.000 0.000 0.203 138 K C 1.900 178.480 176.600 -0.033 0.000 1.050 138 K CA 1.767 57.915 56.287 -0.231 0.000 0.945 138 K CB -0.100 32.319 32.500 -0.135 0.000 0.732 138 K HN 0.404 nan 8.250 nan 0.000 0.451 139 Q N -0.365 119.465 119.800 0.049 0.000 2.349 139 Q HA 0.119 4.459 4.340 0.000 0.000 0.209 139 Q C -0.232 175.820 176.000 0.087 0.000 0.920 139 Q CA 0.611 56.456 55.803 0.070 0.000 0.901 139 Q CB 0.629 29.413 28.738 0.077 0.000 1.021 139 Q HN 0.479 nan 8.270 nan 0.000 0.519 140 G N 0.434 109.331 108.800 0.163 0.000 2.788 140 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 140 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 140 G C -0.782 174.232 174.900 0.189 0.000 1.147 140 G CA -0.288 44.894 45.100 0.136 0.000 0.755 140 G HN 0.337 nan 8.290 nan 0.000 0.634 141 F N -0.232 119.713 119.950 -0.008 0.000 2.693 141 F HA 0.958 5.485 4.527 0.000 0.000 0.309 141 F C 0.624 176.404 175.800 -0.034 0.000 1.129 141 F CA -0.190 57.761 58.000 -0.081 0.000 0.948 141 F CB 1.292 40.168 39.000 -0.206 0.000 1.315 141 F HN 2.359 nan 8.300 nan 0.000 0.447 142 G N 0.634 109.511 108.800 0.128 0.000 2.280 142 G HA2 0.449 4.409 3.960 0.000 0.000 0.277 142 G HA3 0.449 4.409 3.960 0.000 0.000 0.277 142 G C -1.548 173.398 174.900 0.076 0.000 1.288 142 G CA -0.360 44.805 45.100 0.109 0.000 1.075 142 G HN 1.802 nan 8.290 nan 0.000 0.480 143 S N -1.352 114.416 115.700 0.112 0.000 2.540 143 S HA 0.630 5.100 4.470 0.000 0.000 0.275 143 S C 1.038 175.606 174.600 -0.053 0.000 1.123 143 S CA 0.030 58.223 58.200 -0.011 0.000 0.907 143 S CB 1.891 65.099 63.200 0.014 0.000 1.081 143 S HN 0.815 nan 8.310 nan 0.000 0.476 144 R N 1.728 121.982 120.500 -0.411 0.000 2.241 144 R HA 0.024 4.364 4.340 0.000 0.000 0.224 144 R C 0.843 177.053 176.300 -0.150 0.000 1.101 144 R CA 1.031 56.657 56.100 -0.790 0.000 0.995 144 R CB -0.422 28.927 30.300 -1.585 0.000 0.870 144 R HN 0.524 nan 8.270 nan 0.000 0.463 145 L N -1.052 120.137 121.223 -0.057 0.000 2.599 145 L HA 0.125 4.465 4.340 0.000 0.000 0.230 145 L C 1.256 178.216 176.870 0.150 0.000 1.141 145 L CA 0.877 55.750 54.840 0.054 0.000 0.877 145 L CB 0.426 42.489 42.059 0.005 0.000 1.009 145 L HN 0.263 nan 8.230 nan 0.000 0.447 146 G N -1.898 107.040 108.800 0.229 0.000 3.403 146 G HA2 0.170 4.130 3.960 0.000 0.000 0.156 146 G HA3 0.170 4.130 3.960 0.000 0.000 0.156 146 G C -0.835 174.262 174.900 0.329 0.000 1.210 146 G CA -0.507 44.733 45.100 0.233 0.000 1.452 146 G HN 0.111 nan 8.290 nan 0.000 0.720 147 E N 0.215 120.581 120.200 0.276 0.000 2.242 147 E HA 0.597 4.947 4.350 0.000 0.000 0.275 147 E C -1.186 175.649 176.600 0.391 0.000 1.002 147 E CA -0.470 56.105 56.400 0.291 0.000 0.841 147 E CB 1.852 31.765 29.700 0.355 0.000 1.109 147 E HN 0.489 nan 8.360 nan 0.000 0.394 148 F N -0.971 119.175 119.950 0.327 0.000 2.719 148 F HA 0.459 4.986 4.527 0.000 0.000 0.309 148 F C -1.935 173.924 175.800 0.098 0.000 1.138 148 F CA -1.280 56.755 58.000 0.058 0.000 0.943 148 F CB 1.087 40.138 39.000 0.086 0.000 1.304 148 F HN 0.516 nan 8.300 nan 0.000 0.445 149 W N 6.041 127.095 121.300 -0.410 0.000 2.532 149 W HA 0.405 5.065 4.660 0.000 0.000 0.321 149 W C -0.284 176.223 176.519 -0.020 0.000 1.037 149 W CA -0.904 56.310 57.345 -0.219 0.000 1.220 149 W CB 2.106 31.190 29.460 -0.626 0.000 1.361 149 W HN 0.866 nan 8.180 nan 0.000 0.468 150 L N 4.515 125.634 121.223 -0.174 0.000 2.131 150 L HA 0.062 4.402 4.340 0.000 0.000 0.210 150 L C 0.915 177.706 176.870 -0.132 0.000 1.092 150 L CA 2.025 56.824 54.840 -0.069 0.000 0.759 150 L CB -0.343 41.689 42.059 -0.046 0.000 0.903 150 L HN 0.715 nan 8.230 nan 0.000 0.435 151 G N -1.172 107.466 108.800 -0.269 0.000 2.931 151 G HA2 -0.180 3.780 3.960 0.000 0.000 0.675 151 G HA3 -0.180 3.780 3.960 0.000 0.000 0.675 151 G C -0.171 174.665 174.900 -0.107 0.000 1.339 151 G CA -0.296 44.801 45.100 -0.005 0.000 0.866 151 G HN 0.010 nan 8.290 nan 0.000 0.616 152 N N 0.623 119.249 118.700 -0.123 0.000 2.137 152 N HA -0.103 4.637 4.740 0.000 0.000 0.190 152 N C 1.682 176.993 175.510 -0.332 0.000 1.017 152 N CA 1.653 54.352 53.050 -0.585 0.000 0.859 152 N CB -0.026 37.433 38.487 -1.713 0.000 1.002 152 N HN 0.642 nan 8.380 nan 0.000 0.428 153 D N 0.516 120.859 120.400 -0.096 0.000 2.097 153 D HA -0.064 4.576 4.640 0.000 0.000 0.195 153 D C 1.526 177.882 176.300 0.092 0.000 0.989 153 D CA 0.755 54.839 54.000 0.140 0.000 0.827 153 D CB -0.371 40.509 40.800 0.134 0.000 0.966 153 D HN 0.233 nan 8.370 nan 0.000 0.456 154 N N 0.455 119.156 118.700 0.003 0.000 2.120 154 N HA -0.083 4.657 4.740 0.000 0.000 0.188 154 N C 2.055 177.533 175.510 -0.054 0.000 1.024 154 N CA 0.479 53.515 53.050 -0.023 0.000 0.852 154 N CB -0.201 38.259 38.487 -0.046 0.000 1.003 154 N HN 0.277 nan 8.380 nan 0.000 0.424 155 I N 0.380 120.878 120.570 -0.120 0.000 2.546 155 I HA -0.208 3.962 4.170 0.000 0.000 0.255 155 I C 2.380 178.454 176.117 -0.072 0.000 1.163 155 I CA 0.716 61.903 61.300 -0.188 0.000 1.457 155 I CB -0.317 37.433 38.000 -0.416 0.000 1.092 155 I HN 0.293 nan 8.210 nan 0.000 0.434 156 H N 1.482 120.514 119.070 -0.064 0.000 2.267 156 H HA -0.232 4.324 4.556 0.000 0.000 0.297 156 H C 2.324 177.636 175.328 -0.028 0.000 1.080 156 H CA 1.776 57.814 56.048 -0.016 0.000 1.278 156 H CB 0.170 29.982 29.762 0.084 0.000 1.365 156 H HN 0.328 nan 8.280 nan 0.000 0.489 157 A N 1.323 124.069 122.820 -0.123 0.000 1.903 157 A HA -0.202 4.118 4.320 0.000 0.000 0.219 157 A C 2.718 180.215 177.584 -0.144 0.000 1.191 157 A CA 1.938 53.875 52.037 -0.166 0.000 0.638 157 A CB -1.046 17.925 19.000 -0.048 0.000 0.823 157 A HN 0.484 nan 8.150 nan 0.000 0.451 158 L N -0.681 120.486 121.223 -0.093 0.000 2.291 158 L HA -0.068 4.272 4.340 0.000 0.000 0.214 158 L C 2.243 179.078 176.870 -0.060 0.000 1.120 158 L CA 1.540 56.346 54.840 -0.056 0.000 0.799 158 L CB -0.254 41.795 42.059 -0.017 0.000 0.925 158 L HN 0.670 nan 8.230 nan 0.000 0.446 159 T N -5.027 109.465 114.554 -0.103 0.000 3.129 159 T HA 0.350 4.700 4.350 0.000 0.000 0.267 159 T C 1.461 176.073 174.700 -0.146 0.000 1.018 159 T CA 0.319 62.359 62.100 -0.099 0.000 0.903 159 T CB 0.628 69.412 68.868 -0.139 0.000 1.067 159 T HN 0.130 nan 8.240 nan 0.000 0.549 160 A N 1.561 124.246 122.820 -0.224 0.000 1.855 160 A HA 0.157 4.477 4.320 0.000 0.000 0.215 160 A C 1.311 178.821 177.584 -0.123 0.000 1.191 160 A CA 0.726 52.612 52.037 -0.253 0.000 0.613 160 A CB -0.252 18.497 19.000 -0.420 0.000 0.829 160 A HN 0.619 nan 8.150 nan 0.000 0.442 161 Q N -2.147 117.594 119.800 -0.099 0.000 2.215 161 Q HA 0.487 4.827 4.340 0.000 0.000 0.256 161 Q C 0.488 176.463 176.000 -0.042 0.000 0.972 161 Q CA -0.008 55.760 55.803 -0.059 0.000 0.889 161 Q CB 1.591 30.298 28.738 -0.051 0.000 1.281 161 Q HN 0.853 nan 8.270 nan 0.000 0.456 162 G N 0.727 109.510 108.800 -0.029 0.000 2.697 162 G HA2 -0.260 3.700 3.960 0.000 0.000 0.240 162 G HA3 -0.260 3.700 3.960 0.000 0.000 0.240 162 G C -0.438 174.456 174.900 -0.011 0.000 1.346 162 G CA -0.158 44.931 45.100 -0.019 0.000 0.887 162 G HN 0.782 nan 8.290 nan 0.000 0.569 163 T N -2.255 112.299 114.554 0.000 0.000 2.812 163 T HA 0.697 5.047 4.350 0.000 0.000 0.282 163 T C -0.167 174.556 174.700 0.039 0.000 0.990 163 T CA 0.504 62.616 62.100 0.021 0.000 0.960 163 T CB 1.740 70.626 68.868 0.029 0.000 0.948 163 T HN 1.199 nan 8.240 nan 0.000 0.438 164 S N 3.493 119.240 115.700 0.079 0.000 2.437 164 S HA 0.336 4.806 4.470 0.000 0.000 0.305 164 S C -0.034 174.690 174.600 0.206 0.000 1.109 164 S CA -0.762 57.514 58.200 0.127 0.000 1.099 164 S CB 0.839 64.142 63.200 0.171 0.000 1.004 164 S HN 0.805 nan 8.310 nan 0.000 0.475 165 E N 1.638 121.947 120.200 0.183 0.000 2.384 165 E HA 0.125 4.475 4.350 0.000 0.000 0.266 165 E C -0.668 176.191 176.600 0.432 0.000 1.012 165 E CA -0.199 56.372 56.400 0.285 0.000 0.901 165 E CB 0.560 30.405 29.700 0.243 0.000 0.967 165 E HN 0.270 nan 8.360 nan 0.000 0.435 166 L N 3.728 125.190 121.223 0.400 0.000 2.307 166 L HA 0.402 4.742 4.340 0.000 0.000 0.284 166 L C -0.734 176.281 176.870 0.242 0.000 1.023 166 L CA -0.204 54.794 54.840 0.264 0.000 0.810 166 L CB 1.260 43.347 42.059 0.048 0.000 1.231 166 L HN 0.445 nan 8.230 nan 0.000 0.423 167 R N 2.679 123.177 120.500 -0.004 0.000 2.628 167 R HA 0.653 4.993 4.340 0.000 0.000 0.288 167 R C -1.404 174.754 176.300 -0.238 0.000 0.980 167 R CA -0.425 55.550 56.100 -0.208 0.000 0.891 167 R CB 1.852 31.675 30.300 -0.794 0.000 1.188 167 R HN 0.733 nan 8.270 nan 0.000 0.450 168 T N 3.289 117.752 114.554 -0.152 0.000 2.791 168 T HA 0.278 4.628 4.350 0.000 0.000 0.288 168 T C -1.191 173.338 174.700 -0.286 0.000 0.999 168 T CA -0.667 61.282 62.100 -0.252 0.000 0.952 168 T CB 0.981 69.648 68.868 -0.334 0.000 0.938 168 T HN 0.441 nan 8.240 nan 0.000 0.444 169 D N 3.551 123.788 120.400 -0.272 0.000 2.233 169 D HA 0.472 5.112 4.640 0.000 0.000 0.240 169 D C -0.411 175.721 176.300 -0.281 0.000 1.074 169 D CA -0.291 53.606 54.000 -0.171 0.000 0.838 169 D CB 1.990 42.781 40.800 -0.016 0.000 1.124 169 D HN 0.343 nan 8.370 nan 0.000 0.475 170 L N 1.560 122.544 121.223 -0.398 0.000 2.385 170 L HA 0.524 4.864 4.340 0.000 0.000 0.273 170 L C -0.590 176.092 176.870 -0.313 0.000 0.990 170 L CA -1.010 53.483 54.840 -0.579 0.000 0.821 170 L CB 2.307 43.651 42.059 -1.192 0.000 1.279 170 L HN -0.009 nan 8.230 nan 0.000 0.412 171 V N 0.451 120.289 119.914 -0.127 0.000 2.604 171 V HA 0.412 4.532 4.120 0.000 0.000 0.305 171 V C -0.629 175.598 176.094 0.221 0.000 1.043 171 V CA -0.775 61.562 62.300 0.062 0.000 0.888 171 V CB 2.015 33.865 31.823 0.045 0.000 0.995 171 V HN 0.847 nan 8.190 nan 0.000 0.429 172 D N 1.844 122.394 120.400 0.250 0.000 2.506 172 D HA 0.302 4.942 4.640 0.000 0.000 0.272 172 D C 0.362 176.733 176.300 0.119 0.000 1.214 172 D CA -0.602 53.571 54.000 0.288 0.000 1.067 172 D CB 0.708 41.595 40.800 0.146 0.000 1.117 172 D HN 0.271 nan 8.370 nan 0.000 0.578 173 F N -0.909 119.197 119.950 0.260 0.000 2.811 173 F HA 0.121 4.648 4.527 0.000 0.000 0.301 173 F C 1.758 177.631 175.800 0.122 0.000 1.151 173 F CA 0.238 58.335 58.000 0.162 0.000 1.412 173 F CB 0.264 39.333 39.000 0.116 0.000 1.113 173 F HN 0.267 nan 8.300 nan 0.000 0.579 174 E N -0.565 119.770 120.200 0.224 0.000 2.481 174 E HA -0.001 4.349 4.350 0.000 0.000 0.198 174 E C -0.041 176.612 176.600 0.088 0.000 1.027 174 E CA 0.312 56.795 56.400 0.138 0.000 0.900 174 E CB 0.113 29.876 29.700 0.104 0.000 0.993 174 E HN 0.238 nan 8.360 nan 0.000 0.482 175 D N 0.401 120.847 120.400 0.075 0.000 3.070 175 D HA -0.151 4.489 4.640 0.000 0.000 0.210 175 D C -0.673 175.670 176.300 0.072 0.000 1.103 175 D CA 0.614 54.647 54.000 0.055 0.000 0.980 175 D CB -1.653 39.172 40.800 0.042 0.000 1.100 175 D HN 0.264 nan 8.370 nan 0.000 0.423 176 N N 0.423 119.168 118.700 0.075 0.000 2.518 176 N HA 0.335 5.075 4.740 0.000 0.000 0.266 176 N C -0.423 175.159 175.510 0.121 0.000 1.196 176 N CA -0.200 52.899 53.050 0.081 0.000 0.947 176 N CB 0.524 39.034 38.487 0.038 0.000 1.098 176 N HN 0.220 nan 8.380 nan 0.000 0.450 177 Y N 0.896 121.190 120.300 -0.009 0.000 2.331 177 Y HA 0.337 4.887 4.550 0.000 0.000 0.334 177 Y C -0.944 174.947 175.900 -0.015 0.000 0.960 177 Y CA -0.625 57.456 58.100 -0.031 0.000 1.130 177 Y CB 0.770 39.204 38.460 -0.042 0.000 1.164 177 Y HN 0.546 nan 8.280 nan 0.000 0.458 178 Q N 5.410 124.764 119.800 -0.743 0.000 2.633 178 Q HA 0.726 5.066 4.340 0.000 0.000 0.292 178 Q C -1.652 173.866 176.000 -0.802 0.000 1.089 178 Q CA -1.130 54.237 55.803 -0.726 0.000 0.811 178 Q CB 2.983 31.471 28.738 -0.418 0.000 1.472 178 Q HN 0.706 nan 8.270 nan 0.000 0.464 179 F N -2.246 117.302 119.950 -0.671 0.000 2.741 179 F HA 0.866 5.393 4.527 0.000 0.000 0.311 179 F C -2.202 173.405 175.800 -0.322 0.000 1.149 179 F CA -1.046 56.634 58.000 -0.534 0.000 0.930 179 F CB 0.911 39.644 39.000 -0.445 0.000 1.312 179 F HN 0.696 nan 8.300 nan 0.000 0.450 180 A N 2.162 124.814 122.820 -0.280 0.000 2.549 180 A HA 0.796 5.116 4.320 0.000 0.000 0.297 180 A C -1.806 175.815 177.584 0.062 0.000 1.061 180 A CA -0.921 51.024 52.037 -0.152 0.000 0.690 180 A CB 2.114 21.162 19.000 0.080 0.000 1.287 180 A HN 1.000 nan 8.150 nan 0.000 0.402 181 K N 1.247 121.592 120.400 -0.091 0.000 2.507 181 K HA 0.647 4.967 4.320 0.000 0.000 0.251 181 K C -2.079 174.378 176.600 -0.238 0.000 0.943 181 K CA -0.365 55.914 56.287 -0.013 0.000 0.794 181 K CB 1.198 33.764 32.500 0.109 0.000 1.188 181 K HN 0.654 nan 8.250 nan 0.000 0.428 182 Y N 1.374 121.790 120.300 0.194 0.000 2.549 182 Y HA 0.389 4.939 4.550 0.000 0.000 0.339 182 Y C 1.265 177.270 175.900 0.175 0.000 1.053 182 Y CA -0.900 57.324 58.100 0.207 0.000 1.105 182 Y CB 1.789 40.403 38.460 0.256 0.000 1.258 182 Y HN 0.566 nan 8.280 nan 0.000 0.478 183 R N 0.471 121.148 120.500 0.294 0.000 2.161 183 R HA 0.072 4.412 4.340 0.000 0.000 0.213 183 R C -0.179 176.240 176.300 0.198 0.000 1.055 183 R CA 0.942 57.157 56.100 0.192 0.000 0.996 183 R CB 0.256 30.636 30.300 0.134 0.000 0.901 183 R HN 0.652 nan 8.270 nan 0.000 0.456 184 S N -1.395 114.448 115.700 0.239 0.000 2.556 184 S HA 0.497 4.967 4.470 0.000 0.000 0.271 184 S C -1.390 173.377 174.600 0.279 0.000 1.135 184 S CA -0.927 57.398 58.200 0.208 0.000 0.858 184 S CB 1.754 65.029 63.200 0.125 0.000 1.114 184 S HN 0.124 nan 8.310 nan 0.000 0.468 185 F N 1.846 121.832 119.950 0.059 0.000 2.588 185 F HA 0.770 5.297 4.527 0.000 0.000 0.314 185 F C -1.138 174.643 175.800 -0.031 0.000 1.134 185 F CA -0.353 57.650 58.000 0.005 0.000 0.961 185 F CB 1.636 40.669 39.000 0.056 0.000 1.239 185 F HN 0.911 nan 8.300 nan 0.000 0.448 186 K N 5.732 125.587 120.400 -0.909 0.000 2.543 186 K HA 0.640 4.960 4.320 0.000 0.000 0.255 186 K C -2.078 174.071 176.600 -0.753 0.000 0.934 186 K CA -0.784 55.083 56.287 -0.701 0.000 0.810 186 K CB 2.308 34.639 32.500 -0.283 0.000 1.315 186 K HN 0.681 nan 8.250 nan 0.000 0.433 187 V N 1.070 120.683 119.914 -0.502 0.000 2.555 187 V HA 0.852 4.972 4.120 0.000 0.000 0.302 187 V C 0.051 176.183 176.094 0.063 0.000 1.038 187 V CA -0.413 61.775 62.300 -0.187 0.000 0.887 187 V CB 1.211 33.014 31.823 -0.034 0.000 0.991 187 V HN 0.931 nan 8.190 nan 0.000 0.434 188 A N 4.187 127.026 122.820 0.032 0.000 2.281 188 A HA 0.474 4.794 4.320 0.000 0.000 0.271 188 A C 0.431 177.764 177.584 -0.418 0.000 1.196 188 A CA 0.403 52.400 52.037 -0.068 0.000 0.807 188 A CB -0.124 18.831 19.000 -0.075 0.000 1.138 188 A HN 1.276 nan 8.150 nan 0.000 0.506 189 D N -1.427 118.525 120.400 -0.748 0.000 2.433 189 D HA 0.042 4.682 4.640 0.000 0.000 0.255 189 D C 0.845 176.727 176.300 -0.696 0.000 1.226 189 D CA 0.169 53.636 54.000 -0.888 0.000 1.015 189 D CB 0.288 40.698 40.800 -0.649 0.000 1.091 189 D HN 0.672 nan 8.370 nan 0.000 0.527 190 E N -0.217 119.581 120.200 -0.670 0.000 2.051 190 E HA -0.213 4.137 4.350 0.000 0.000 0.192 190 E C 1.939 178.355 176.600 -0.306 0.000 0.991 190 E CA 1.211 57.150 56.400 -0.769 0.000 0.799 190 E CB -0.426 29.155 29.700 -0.197 0.000 0.748 190 E HN 0.557 nan 8.360 nan 0.000 0.449 191 A N 0.723 123.438 122.820 -0.175 0.000 2.204 191 A HA -0.231 4.089 4.320 0.000 0.000 0.220 191 A C 1.776 179.308 177.584 -0.087 0.000 1.165 191 A CA 1.778 53.762 52.037 -0.089 0.000 0.671 191 A CB -0.417 18.544 19.000 -0.065 0.000 0.792 191 A HN 0.450 nan 8.150 nan 0.000 0.473 192 E N -1.659 118.459 120.200 -0.136 0.000 2.624 192 E HA 0.226 4.576 4.350 0.000 0.000 0.210 192 E C -0.457 176.134 176.600 -0.015 0.000 0.997 192 E CA -0.274 56.083 56.400 -0.072 0.000 0.999 192 E CB 0.074 29.727 29.700 -0.078 0.000 1.040 192 E HN 0.129 nan 8.360 nan 0.000 0.469 193 K N -0.370 120.030 120.400 -0.001 0.000 3.192 193 K HA -0.227 4.093 4.320 0.000 0.000 0.278 193 K C -0.965 175.853 176.600 0.364 0.000 1.164 193 K CA 0.807 57.259 56.287 0.276 0.000 0.816 193 K CB -2.929 29.726 32.500 0.257 0.000 1.256 193 K HN 0.489 nan 8.250 nan 0.000 0.497 194 Y N -1.368 119.072 120.300 0.232 0.000 3.086 194 Y HA -0.365 4.185 4.550 0.000 0.000 0.214 194 Y C 1.005 177.057 175.900 0.252 0.000 1.174 194 Y CA 0.906 59.096 58.100 0.150 0.000 1.167 194 Y CB -1.746 36.748 38.460 0.057 0.000 1.285 194 Y HN 0.439 nan 8.280 nan 0.000 0.562 195 N N 0.827 119.673 118.700 0.244 0.000 2.293 195 N HA 0.046 4.786 4.740 0.000 0.000 0.253 195 N C -0.069 175.469 175.510 0.047 0.000 1.248 195 N CA -0.135 53.030 53.050 0.192 0.000 0.845 195 N CB 0.399 38.938 38.487 0.086 0.000 1.073 195 N HN 0.342 nan 8.380 nan 0.000 0.464 196 L N 4.824 125.986 121.223 -0.102 0.000 2.290 196 L HA 0.339 4.679 4.340 0.000 0.000 0.284 196 L C -1.045 175.647 176.870 -0.297 0.000 1.078 196 L CA -0.329 54.225 54.840 -0.476 0.000 0.815 196 L CB 1.129 42.542 42.059 -1.077 0.000 1.162 196 L HN 0.179 nan 8.230 nan 0.000 0.435 197 V N 6.657 126.382 119.914 -0.315 0.000 2.407 197 V HA 0.535 4.655 4.120 0.000 0.000 0.291 197 V C -0.527 175.465 176.094 -0.169 0.000 1.018 197 V CA -0.540 61.646 62.300 -0.190 0.000 0.842 197 V CB 1.313 33.056 31.823 -0.133 0.000 0.996 197 V HN 0.737 nan 8.190 nan 0.000 0.426 198 L N 4.281 125.457 121.223 -0.078 0.000 2.410 198 L HA 0.965 5.305 4.340 0.000 0.000 0.270 198 L C 0.435 177.352 176.870 0.080 0.000 0.983 198 L CA 0.230 55.073 54.840 0.005 0.000 0.822 198 L CB 1.984 44.006 42.059 -0.062 0.000 1.285 198 L HN 0.702 nan 8.230 nan 0.000 0.409 199 G N 2.437 111.331 108.800 0.158 0.000 2.543 199 G HA2 0.604 4.564 3.960 0.000 0.000 0.290 199 G HA3 0.604 4.564 3.960 0.000 0.000 0.290 199 G C -0.414 174.656 174.900 0.283 0.000 1.310 199 G CA -0.391 44.818 45.100 0.181 0.000 1.025 199 G HN 1.035 nan 8.290 nan 0.000 0.502 200 A N -0.830 122.129 122.820 0.231 0.000 2.583 200 A HA 0.315 4.635 4.320 0.000 0.000 0.231 200 A C -0.077 177.715 177.584 0.347 0.000 1.065 200 A CA -0.097 52.094 52.037 0.255 0.000 0.760 200 A CB -0.136 18.958 19.000 0.156 0.000 1.001 200 A HN 0.848 nan 8.150 nan 0.000 0.509 201 F N 2.952 123.003 119.950 0.168 0.000 2.495 201 F HA 0.350 4.877 4.527 0.000 0.000 0.365 201 F C 0.907 176.669 175.800 -0.063 0.000 1.090 201 F CA -0.071 57.895 58.000 -0.057 0.000 1.235 201 F CB 0.662 39.639 39.000 -0.038 0.000 1.119 201 F HN 0.223 nan 8.300 nan 0.000 0.562 202 V N 4.197 123.710 119.914 -0.669 0.000 2.391 202 V HA 0.097 4.217 4.120 0.000 0.000 0.237 202 V C 0.267 175.862 176.094 -0.832 0.000 1.046 202 V CA 1.345 63.335 62.300 -0.517 0.000 1.053 202 V CB -0.406 31.268 31.823 -0.249 0.000 0.704 202 V HN 0.848 nan 8.190 nan 0.000 0.475 203 E N -1.017 118.497 120.200 -1.142 0.000 2.432 203 E HA 0.532 4.882 4.350 0.000 0.000 0.279 203 E C -0.782 175.362 176.600 -0.761 0.000 1.099 203 E CA -0.294 55.560 56.400 -0.909 0.000 0.859 203 E CB 1.722 31.252 29.700 -0.284 0.000 1.402 203 E HN 0.456 nan 8.360 nan 0.000 0.451 204 G N 0.316 108.840 108.800 -0.460 0.000 2.026 204 G HA2 0.164 4.124 3.960 0.000 0.000 0.208 204 G HA3 0.164 4.124 3.960 0.000 0.000 0.208 204 G C 0.168 174.738 174.900 -0.550 0.000 1.640 204 G CA -0.086 44.455 45.100 -0.932 0.000 0.946 204 G HN 0.819 nan 8.290 nan 0.000 0.709 205 S N 0.232 115.489 115.700 -0.738 0.000 2.528 205 S HA 0.071 4.541 4.470 0.000 0.000 0.244 205 S C 2.161 176.591 174.600 -0.284 0.000 0.982 205 S CA 1.784 59.776 58.200 -0.345 0.000 0.953 205 S CB 0.207 63.267 63.200 -0.232 0.000 0.754 205 S HN 1.836 nan 8.310 nan 0.000 0.529 206 A N 1.038 123.636 122.820 -0.371 0.000 2.195 206 A HA 0.580 4.900 4.320 0.000 0.000 0.210 206 A C 1.379 178.995 177.584 0.053 0.000 1.165 206 A CA 0.401 52.296 52.037 -0.238 0.000 0.806 206 A CB -0.946 17.728 19.000 -0.543 0.000 0.847 206 A HN 1.600 nan 8.150 nan 0.000 0.482 207 G N -0.419 108.388 108.800 0.011 0.000 2.814 207 G HA2 -0.095 3.865 3.960 0.000 0.000 0.677 207 G HA3 -0.095 3.865 3.960 0.000 0.000 0.677 207 G C -0.775 174.095 174.900 -0.050 0.000 1.429 207 G CA -0.065 45.025 45.100 -0.018 0.000 0.868 207 G HN 0.414 nan 8.290 nan 0.000 0.553 208 D N -0.035 120.078 120.400 -0.478 0.000 2.339 208 D HA 0.542 5.182 4.640 0.000 0.000 0.241 208 D C 0.456 176.665 176.300 -0.152 0.000 1.183 208 D CA 0.126 53.847 54.000 -0.466 0.000 0.859 208 D CB 0.469 40.759 40.800 -0.851 0.000 1.067 208 D HN 0.382 nan 8.370 nan 0.000 0.484 209 S N 3.861 119.472 115.700 -0.148 0.000 2.474 209 S HA 0.208 4.678 4.470 0.000 0.000 0.224 209 S C 0.426 174.682 174.600 -0.573 0.000 1.209 209 S CA -0.407 57.375 58.200 -0.696 0.000 1.212 209 S CB 0.423 62.641 63.200 -1.636 0.000 1.137 209 S HN 0.486 nan 8.310 nan 0.000 0.446 210 L N -0.139 121.084 121.223 0.000 0.000 3.195 210 L HA 0.276 4.616 4.340 0.000 0.000 0.290 210 L C 1.925 178.888 176.870 0.156 0.000 1.092 210 L CA 0.876 55.787 54.840 0.119 0.000 1.094 210 L CB -0.229 41.820 42.059 -0.016 0.000 1.743 210 L HN 0.247 nan 8.230 nan 0.000 0.579 211 T N -0.118 114.539 114.554 0.171 0.000 2.684 211 T HA -0.242 4.108 4.350 0.000 0.000 0.267 211 T C 1.596 176.391 174.700 0.157 0.000 1.036 211 T CA 2.326 64.524 62.100 0.164 0.000 1.148 211 T CB -0.459 68.532 68.868 0.205 0.000 0.863 211 T HN 0.337 nan 8.240 nan 0.000 0.436 212 F N 1.649 121.619 119.950 0.035 0.000 2.135 212 F HA -0.299 4.228 4.527 0.000 0.000 0.300 212 F C 2.207 177.974 175.800 -0.055 0.000 1.074 212 F CA 1.799 59.782 58.000 -0.029 0.000 1.262 212 F CB -0.269 38.679 39.000 -0.086 0.000 1.013 212 F HN 0.391 nan 8.300 nan 0.000 0.489 213 H N -0.584 118.594 119.070 0.181 0.000 2.539 213 H HA 0.057 4.613 4.556 0.000 0.000 0.267 213 H C 0.610 175.935 175.328 -0.005 0.000 0.982 213 H CA 0.025 56.157 56.048 0.140 0.000 1.146 213 H CB -0.679 29.276 29.762 0.321 0.000 1.382 213 H HN 0.345 nan 8.280 nan 0.000 0.577 214 N N 1.750 120.467 118.700 0.028 0.000 2.395 214 N HA -0.161 4.579 4.740 0.000 0.000 0.246 214 N C 0.524 176.012 175.510 -0.036 0.000 1.246 214 N CA 0.366 53.394 53.050 -0.038 0.000 0.879 214 N CB 0.437 38.908 38.487 -0.026 0.000 1.098 214 N HN 0.210 nan 8.380 nan 0.000 0.444 215 N N 0.222 118.897 118.700 -0.043 0.000 2.863 215 N HA -0.184 4.556 4.740 0.000 0.000 0.245 215 N C -1.198 174.336 175.510 0.041 0.000 1.001 215 N CA 1.003 54.047 53.050 -0.012 0.000 0.901 215 N CB -0.593 37.885 38.487 -0.015 0.000 1.124 215 N HN 0.610 nan 8.380 nan 0.000 0.582 216 Q N 0.290 120.143 119.800 0.089 0.000 2.230 216 Q HA 0.423 4.763 4.340 0.000 0.000 0.248 216 Q C 0.224 176.417 176.000 0.321 0.000 0.915 216 Q CA -0.214 55.706 55.803 0.195 0.000 0.900 216 Q CB 1.405 30.302 28.738 0.265 0.000 1.229 216 Q HN 0.278 nan 8.270 nan 0.000 0.439 217 S N 1.056 116.948 115.700 0.320 0.000 2.626 217 S HA 0.322 4.792 4.470 0.000 0.000 0.257 217 S C -0.112 174.811 174.600 0.538 0.000 1.288 217 S CA -0.468 57.984 58.200 0.421 0.000 0.980 217 S CB 0.284 63.677 63.200 0.321 0.000 0.975 217 S HN 0.469 nan 8.310 nan 0.000 0.577 218 F N 1.130 121.312 119.950 0.387 0.000 2.385 218 F HA 0.485 5.012 4.527 0.000 0.000 0.336 218 F C 0.220 176.206 175.800 0.309 0.000 1.100 218 F CA -0.204 57.853 58.000 0.094 0.000 1.116 218 F CB 0.911 39.880 39.000 -0.052 0.000 1.166 218 F HN 0.364 nan 8.300 nan 0.000 0.511 219 S N 2.512 118.010 115.700 -0.337 0.000 2.521 219 S HA 0.623 5.093 4.470 0.000 0.000 0.295 219 S C -0.617 173.880 174.600 -0.172 0.000 1.098 219 S CA -0.699 57.509 58.200 0.013 0.000 0.999 219 S CB 1.624 64.944 63.200 0.200 0.000 1.034 219 S HN 0.771 nan 8.310 nan 0.000 0.483 220 T N -0.818 113.795 114.554 0.098 0.000 2.926 220 T HA 0.434 4.784 4.350 0.000 0.000 0.289 220 T C 1.196 175.918 174.700 0.036 0.000 1.054 220 T CA -1.130 60.986 62.100 0.025 0.000 1.015 220 T CB 1.166 70.136 68.868 0.169 0.000 1.167 220 T HN 0.579 nan 8.240 nan 0.000 0.526 221 K N 0.719 121.089 120.400 -0.050 0.000 2.144 221 K HA -0.232 4.088 4.320 0.000 0.000 0.209 221 K C 0.874 177.454 176.600 -0.032 0.000 1.047 221 K CA 2.313 58.551 56.287 -0.081 0.000 0.927 221 K CB -0.610 31.705 32.500 -0.308 0.000 0.716 221 K HN 0.739 nan 8.250 nan 0.000 0.454 222 D N -0.302 120.097 120.400 -0.002 0.000 2.424 222 D HA 0.011 4.651 4.640 0.000 0.000 0.220 222 D C -0.152 176.145 176.300 -0.004 0.000 1.150 222 D CA -0.119 53.883 54.000 0.003 0.000 0.831 222 D CB 0.386 41.195 40.800 0.014 0.000 0.981 222 D HN 0.285 nan 8.370 nan 0.000 0.500 223 Q N 1.278 121.080 119.800 0.005 0.000 3.660 223 Q HA 0.049 4.389 4.340 0.000 0.000 0.194 223 Q C -1.553 174.426 176.000 -0.035 0.000 0.872 223 Q CA -0.315 55.435 55.803 -0.088 0.000 0.756 223 Q CB 1.067 29.636 28.738 -0.282 0.000 1.443 223 Q HN 0.222 nan 8.270 nan 0.000 0.460 224 D N 1.723 122.108 120.400 -0.025 0.000 2.417 224 D HA 0.054 4.694 4.640 0.000 0.000 0.250 224 D C -0.310 175.997 176.300 0.012 0.000 1.166 224 D CA 0.430 54.435 54.000 0.009 0.000 0.881 224 D CB 0.748 41.547 40.800 -0.001 0.000 1.164 224 D HN 0.379 nan 8.370 nan 0.000 0.467 225 N N 3.096 121.836 118.700 0.068 0.000 2.475 225 N HA 0.081 4.821 4.740 0.000 0.000 0.272 225 N C -1.040 174.548 175.510 0.130 0.000 1.482 225 N CA -0.369 52.731 53.050 0.083 0.000 0.863 225 N CB 0.605 39.160 38.487 0.114 0.000 1.400 225 N HN 0.518 nan 8.380 nan 0.000 0.489 226 D N -0.965 119.513 120.400 0.131 0.000 2.539 226 D HA 0.211 4.851 4.640 0.000 0.000 0.276 226 D C 1.154 177.526 176.300 0.119 0.000 1.206 226 D CA -0.656 53.446 54.000 0.169 0.000 1.081 226 D CB 1.096 42.020 40.800 0.207 0.000 1.142 226 D HN -0.271 nan 8.370 nan 0.000 0.595 227 L N -0.864 120.435 121.223 0.128 0.000 2.416 227 L HA 0.160 4.500 4.340 0.000 0.000 0.216 227 L C 0.482 177.400 176.870 0.079 0.000 1.098 227 L CA 0.430 55.324 54.840 0.089 0.000 0.840 227 L CB -1.032 41.074 42.059 0.078 0.000 0.981 227 L HN 0.589 nan 8.230 nan 0.000 0.462 228 N N -0.083 118.675 118.700 0.096 0.000 2.514 228 N HA -0.033 4.707 4.740 0.000 0.000 0.277 228 N C 1.257 176.794 175.510 0.045 0.000 1.126 228 N CA 0.437 53.533 53.050 0.077 0.000 0.978 228 N CB 1.630 40.178 38.487 0.101 0.000 1.106 228 N HN 0.059 nan 8.380 nan 0.000 0.461 229 T N 0.875 115.448 114.554 0.031 0.000 2.778 229 T HA -0.069 4.281 4.350 0.000 0.000 0.269 229 T C 1.276 175.976 174.700 0.000 0.000 1.050 229 T CA 0.810 62.919 62.100 0.014 0.000 1.137 229 T CB -0.474 68.400 68.868 0.009 0.000 0.860 229 T HN 0.548 nan 8.240 nan 0.000 0.468 230 G N 1.078 109.875 108.800 -0.006 0.000 2.570 230 G HA2 0.291 4.251 3.960 0.000 0.000 0.276 230 G HA3 0.291 4.251 3.960 0.000 0.000 0.276 230 G C -0.464 174.414 174.900 -0.037 0.000 1.346 230 G CA -0.851 44.229 45.100 -0.033 0.000 1.034 230 G HN 0.599 nan 8.290 nan 0.000 0.512 231 N N -1.133 117.524 118.700 -0.071 0.000 2.609 231 N HA 0.181 4.921 4.740 0.000 0.000 0.234 231 N C 1.178 176.593 175.510 -0.158 0.000 1.001 231 N CA -0.828 52.176 53.050 -0.078 0.000 0.926 231 N CB 0.490 38.943 38.487 -0.057 0.000 1.130 231 N HN 0.316 nan 8.380 nan 0.000 0.510 232 c N 2.353 120.844 118.600 -0.181 0.000 2.401 232 c HA -0.182 4.388 4.570 0.000 0.000 0.276 232 c C 2.789 176.538 174.090 -0.569 0.000 1.233 232 c CA 1.172 57.286 56.329 -0.357 0.000 1.753 232 c CB -1.420 40.845 42.510 -0.407 0.000 2.029 232 c HN 0.913 nan 8.230 nan 0.000 0.478 233 A N 0.377 122.926 122.820 -0.452 0.000 1.892 233 A HA -0.155 4.165 4.320 0.000 0.000 0.218 233 A C 2.311 179.920 177.584 0.041 0.000 1.188 233 A CA 2.519 54.471 52.037 -0.141 0.000 0.631 233 A CB -0.777 18.245 19.000 0.036 0.000 0.822 233 A HN 0.401 nan 8.150 nan 0.000 0.447 234 V N -0.227 119.682 119.914 -0.007 0.000 2.323 234 V HA -0.266 3.854 4.120 0.000 0.000 0.244 234 V C 2.632 178.630 176.094 -0.160 0.000 1.041 234 V CA 1.989 64.317 62.300 0.047 0.000 1.025 234 V CB -0.668 31.160 31.823 0.008 0.000 0.656 234 V HN 0.557 nan 8.190 nan 0.000 0.451 235 M N -0.851 118.532 119.600 -0.363 0.000 2.149 235 M HA -0.154 4.326 4.480 0.000 0.000 0.261 235 M C 1.237 176.994 176.300 -0.905 0.000 1.064 235 M CA 2.122 56.985 55.300 -0.729 0.000 1.102 235 M CB -0.247 31.707 32.600 -1.077 0.000 1.369 235 M HN 0.376 nan 8.290 nan 0.000 0.408 236 F N -0.703 119.186 119.950 -0.101 0.000 2.735 236 F HA 0.274 4.801 4.527 0.000 0.000 0.304 236 F C 0.330 176.087 175.800 -0.072 0.000 1.119 236 F CA -0.653 57.301 58.000 -0.076 0.000 1.280 236 F CB -0.389 38.609 39.000 -0.002 0.000 0.994 236 F HN 0.031 nan 8.300 nan 0.000 0.520 237 Q N 0.837 120.627 119.800 -0.017 0.000 2.435 237 Q HA -0.142 4.198 4.340 0.000 0.000 0.312 237 Q C 0.426 176.555 176.000 0.215 0.000 1.333 237 Q CA 1.074 56.785 55.803 -0.154 0.000 0.883 237 Q CB -1.227 27.279 28.738 -0.386 0.000 1.170 237 Q HN 0.685 nan 8.270 nan 0.000 0.443 238 G N -1.897 107.122 108.800 0.365 0.000 2.827 238 G HA2 0.889 4.849 3.960 0.000 0.000 0.296 238 G HA3 0.889 4.849 3.960 0.000 0.000 0.296 238 G C -1.718 173.340 174.900 0.264 0.000 1.362 238 G CA -0.250 45.050 45.100 0.333 0.000 0.809 238 G HN 0.511 nan 8.290 nan 0.000 0.522 239 A N -0.677 122.133 122.820 -0.017 0.000 2.359 239 A HA 0.819 5.139 4.320 0.000 0.000 0.303 239 A C -1.292 175.832 177.584 -0.768 0.000 1.066 239 A CA -0.473 51.213 52.037 -0.586 0.000 0.730 239 A CB 1.018 19.205 19.000 -1.356 0.000 1.211 239 A HN 0.931 nan 8.150 nan 0.000 0.439 240 W N 2.062 122.353 121.300 -1.682 0.000 2.881 240 W HA 0.303 4.963 4.660 0.000 0.000 0.380 240 W C -1.351 174.400 176.519 -1.280 0.000 1.170 240 W CA -0.751 55.629 57.345 -1.608 0.000 1.171 240 W CB 0.856 29.363 29.460 -1.588 0.000 1.464 240 W HN 0.722 nan 8.180 nan 0.000 0.574 241 W N 3.813 124.800 121.300 -0.522 0.000 1.518 241 W HA 0.182 4.842 4.660 0.000 0.000 0.426 241 W C -0.806 175.873 176.519 0.266 0.000 0.675 241 W CA -0.420 56.873 57.345 -0.087 0.000 1.936 241 W CB -1.104 28.300 29.460 -0.093 0.000 1.749 241 W HN 0.026 nan 8.180 nan 0.000 0.247 242 Y N 1.900 122.461 120.300 0.435 0.000 2.442 242 Y HA -0.009 4.541 4.550 0.000 0.000 0.330 242 Y C 1.503 177.636 175.900 0.389 0.000 1.129 242 Y CA 0.621 59.028 58.100 0.512 0.000 1.365 242 Y CB 0.821 39.481 38.460 0.334 0.000 1.233 242 Y HN 0.056 nan 8.280 nan 0.000 0.529 243 K N 1.366 122.087 120.400 0.535 0.000 2.530 243 K HA 0.141 4.461 4.320 0.000 0.000 0.218 243 K C 0.066 176.835 176.600 0.283 0.000 1.064 243 K CA 0.317 56.758 56.287 0.256 0.000 1.084 243 K CB 0.162 32.641 32.500 -0.035 0.000 1.392 243 K HN 0.496 nan 8.250 nan 0.000 0.465 244 N N 0.189 119.090 118.700 0.334 0.000 2.666 244 N HA 0.118 4.858 4.740 0.000 0.000 0.253 244 N C -0.350 175.332 175.510 0.286 0.000 1.621 244 N CA -0.068 53.149 53.050 0.277 0.000 0.785 244 N CB -0.004 38.598 38.487 0.192 0.000 1.332 244 N HN 0.157 nan 8.380 nan 0.000 0.514 245 c N -0.497 118.268 118.600 0.276 0.000 2.406 245 c HA 0.295 4.865 4.570 0.000 0.000 0.343 245 c C 0.520 174.986 174.090 0.627 0.000 1.397 245 c CA 0.194 56.777 56.329 0.423 0.000 2.069 245 c CB -0.219 42.592 42.510 0.500 0.000 2.374 245 c HN 0.693 nan 8.230 nan 0.000 0.545 246 H N -2.222 117.028 119.070 0.300 0.000 3.042 246 H HA 0.245 4.801 4.556 0.000 0.000 0.346 246 H C -0.768 174.609 175.328 0.082 0.000 1.294 246 H CA -0.136 56.163 56.048 0.417 0.000 1.141 246 H CB 1.277 31.362 29.762 0.539 0.000 1.872 246 H HN -0.168 nan 8.280 nan 0.000 0.541 247 T N 1.122 115.877 114.554 0.334 0.000 2.975 247 T HA 0.165 4.515 4.350 0.000 0.000 0.257 247 T C -0.013 174.662 174.700 -0.042 0.000 1.003 247 T CA 0.694 62.736 62.100 -0.097 0.000 0.932 247 T CB -0.038 68.552 68.868 -0.462 0.000 1.087 247 T HN 0.709 nan 8.240 nan 0.000 0.512 248 S N 1.016 116.829 115.700 0.188 0.000 2.570 248 S HA 0.699 5.169 4.470 0.000 0.000 0.286 248 S C -0.800 173.346 174.600 -0.756 0.000 1.099 248 S CA -0.826 57.259 58.200 -0.192 0.000 0.913 248 S CB 1.955 64.990 63.200 -0.276 0.000 1.085 248 S HN 0.056 nan 8.310 nan 0.000 0.480 249 N N 0.924 119.089 118.700 -0.890 0.000 2.622 249 N HA 0.255 4.995 4.740 0.000 0.000 0.293 249 N C -0.063 174.926 175.510 -0.869 0.000 1.788 249 N CA -0.229 52.087 53.050 -1.223 0.000 0.860 249 N CB 0.005 37.907 38.487 -0.976 0.000 1.388 249 N HN 0.466 nan 8.380 nan 0.000 0.496 250 L N 0.125 120.702 121.223 -1.078 0.000 2.353 250 L HA 0.137 4.477 4.340 0.000 0.000 0.220 250 L C 1.044 177.787 176.870 -0.212 0.000 1.133 250 L CA 1.087 55.714 54.840 -0.355 0.000 0.798 250 L CB -0.540 41.529 42.059 0.017 0.000 0.922 250 L HN 0.369 nan 8.230 nan 0.000 0.445 251 N N -0.418 118.136 118.700 -0.244 0.000 2.276 251 N HA 0.101 4.841 4.740 0.000 0.000 0.212 251 N C 0.904 176.459 175.510 0.074 0.000 1.127 251 N CA 0.342 53.432 53.050 0.067 0.000 0.834 251 N CB 0.261 38.941 38.487 0.320 0.000 1.014 251 N HN 0.235 nan 8.380 nan 0.000 0.491 252 G N -0.052 108.705 108.800 -0.071 0.000 2.611 252 G HA2 0.171 4.131 3.960 0.000 0.000 0.273 252 G HA3 0.171 4.131 3.960 0.000 0.000 0.273 252 G C 0.253 175.175 174.900 0.036 0.000 1.305 252 G CA -0.513 44.579 45.100 -0.012 0.000 1.010 252 G HN 0.117 nan 8.290 nan 0.000 0.509 253 R N -1.108 119.397 120.500 0.009 0.000 2.543 253 R HA 0.018 4.358 4.340 0.000 0.000 0.277 253 R C -0.866 175.456 176.300 0.035 0.000 1.074 253 R CA -0.238 55.882 56.100 0.034 0.000 1.076 253 R CB 0.698 30.973 30.300 -0.042 0.000 0.993 253 R HN 0.524 nan 8.270 nan 0.000 0.459 254 Y N 3.761 124.058 120.300 -0.006 0.000 2.530 254 Y HA 0.049 4.599 4.550 0.000 0.000 0.340 254 Y C 0.582 176.470 175.900 -0.020 0.000 1.247 254 Y CA 0.159 58.268 58.100 0.015 0.000 1.727 254 Y CB -0.179 38.318 38.460 0.063 0.000 1.613 254 Y HN 0.458 nan 8.280 nan 0.000 0.464 255 L N 6.084 127.212 121.223 -0.159 0.000 2.737 255 L HA 0.149 4.489 4.340 0.000 0.000 0.236 255 L C 1.158 177.877 176.870 -0.252 0.000 1.219 255 L CA -0.107 54.627 54.840 -0.176 0.000 1.021 255 L CB -0.546 41.326 42.059 -0.311 0.000 1.291 255 L HN 0.679 nan 8.230 nan 0.000 0.470 256 R N -0.310 119.975 120.500 -0.359 0.000 3.902 256 R HA -0.269 4.071 4.340 0.000 0.000 0.356 256 R C 1.151 176.795 176.300 -1.094 0.000 0.284 256 R CA 1.614 57.288 56.100 -0.710 0.000 1.171 256 R CB -1.856 28.112 30.300 -0.553 0.000 0.939 256 R HN 0.456 nan 8.270 nan 0.000 0.580 257 G N 0.197 108.419 108.800 -0.964 0.000 3.411 257 G HA2 0.265 4.225 3.960 0.000 0.000 0.186 257 G HA3 0.265 4.225 3.960 0.000 0.000 0.186 257 G C -0.095 174.208 174.900 -0.996 0.000 1.766 257 G CA 0.399 44.890 45.100 -1.014 0.000 0.971 257 G HN 0.724 nan 8.290 nan 0.000 0.590 258 T N -0.892 113.281 114.554 -0.635 0.000 2.930 258 T HA 0.426 4.776 4.350 0.000 0.000 0.306 258 T C -0.294 174.272 174.700 -0.223 0.000 1.045 258 T CA 0.110 62.014 62.100 -0.326 0.000 1.134 258 T CB 0.556 69.381 68.868 -0.072 0.000 0.961 258 T HN 0.932 nan 8.240 nan 0.000 0.545 259 H N 0.123 119.116 119.070 -0.128 0.000 2.865 259 H HA 0.618 5.174 4.556 0.000 0.000 0.362 259 H C 0.945 176.261 175.328 -0.019 0.000 1.114 259 H CA -0.655 55.338 56.048 -0.091 0.000 1.208 259 H CB 1.073 30.767 29.762 -0.114 0.000 1.727 259 H HN 0.607 nan 8.280 nan 0.000 0.534 260 G N 1.845 110.715 108.800 0.116 0.000 2.450 260 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 260 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 260 G C 0.141 175.159 174.900 0.197 0.000 1.130 260 G CA 0.541 45.704 45.100 0.105 0.000 0.760 260 G HN 0.673 nan 8.290 nan 0.000 0.557 261 S N -0.085 115.783 115.700 0.280 0.000 2.558 261 S HA 0.207 4.677 4.470 0.000 0.000 0.287 261 S C -0.455 174.383 174.600 0.397 0.000 1.321 261 S CA -0.446 57.910 58.200 0.260 0.000 1.048 261 S CB 0.834 64.097 63.200 0.104 0.000 0.844 261 S HN 0.229 nan 8.310 nan 0.000 0.512 262 F N 2.389 122.441 119.950 0.170 0.000 2.404 262 F HA 0.508 5.035 4.527 0.000 0.000 0.358 262 F C 0.796 176.728 175.800 0.221 0.000 1.120 262 F CA -0.423 57.672 58.000 0.159 0.000 1.144 262 F CB -0.131 38.912 39.000 0.073 0.000 1.133 262 F HN 0.882 nan 8.300 nan 0.000 0.495 263 A N 4.090 126.667 122.820 -0.406 0.000 2.887 263 A HA -0.356 3.964 4.320 0.000 0.000 0.257 263 A C 0.602 178.164 177.584 -0.036 0.000 1.372 263 A CA 1.606 53.318 52.037 -0.542 0.000 0.879 263 A CB -2.813 15.057 19.000 -1.882 0.000 1.082 263 A HN 1.074 nan 8.150 nan 0.000 0.703 264 N N -1.325 117.405 118.700 0.050 0.000 2.170 264 N HA 0.447 5.187 4.740 0.000 0.000 0.222 264 N C 0.756 176.186 175.510 -0.133 0.000 1.218 264 N CA 0.403 53.473 53.050 0.033 0.000 0.889 264 N CB 0.477 38.987 38.487 0.038 0.000 1.083 264 N HN 0.712 nan 8.380 nan 0.000 0.520 265 G N 0.345 109.015 108.800 -0.217 0.000 2.543 265 G HA2 0.462 4.422 3.960 0.000 0.000 0.290 265 G HA3 0.462 4.422 3.960 0.000 0.000 0.290 265 G C -0.256 174.608 174.900 -0.061 0.000 1.310 265 G CA -0.951 44.018 45.100 -0.219 0.000 1.025 265 G HN 0.240 nan 8.290 nan 0.000 0.502 266 I N 2.130 122.677 120.570 -0.039 0.000 2.455 266 I HA 0.027 4.197 4.170 0.000 0.000 0.303 266 I C -0.322 175.882 176.117 0.144 0.000 1.180 266 I CA -0.114 61.193 61.300 0.011 0.000 1.469 266 I CB -0.701 37.315 38.000 0.027 0.000 1.480 266 I HN 0.145 nan 8.210 nan 0.000 0.669 267 N N 5.776 124.538 118.700 0.103 0.000 2.370 267 N HA 0.367 5.107 4.740 0.000 0.000 0.303 267 N C -1.235 174.432 175.510 0.261 0.000 1.103 267 N CA -0.526 52.636 53.050 0.186 0.000 0.848 267 N CB 2.504 41.087 38.487 0.159 0.000 1.235 267 N HN 0.528 nan 8.380 nan 0.000 0.496 268 W N 3.453 124.812 121.300 0.099 0.000 2.563 268 W HA 0.199 4.859 4.660 0.000 0.000 0.301 268 W C 0.863 177.335 176.519 -0.078 0.000 1.006 268 W CA -0.619 56.754 57.345 0.046 0.000 1.382 268 W CB 0.875 30.410 29.460 0.125 0.000 1.262 268 W HN 0.699 nan 8.180 nan 0.000 0.403 269 K N 1.920 122.080 120.400 -0.401 0.000 2.013 269 K HA -0.304 4.016 4.320 0.000 0.000 0.225 269 K C 1.856 178.300 176.600 -0.259 0.000 1.056 269 K CA 3.452 59.418 56.287 -0.534 0.000 0.971 269 K CB -0.342 31.740 32.500 -0.696 0.000 0.731 269 K HN 0.382 nan 8.250 nan 0.000 0.450 270 S N -0.785 114.789 115.700 -0.210 0.000 2.500 270 S HA -0.020 4.450 4.470 0.000 0.000 0.239 270 S C 1.588 176.252 174.600 0.107 0.000 0.989 270 S CA 0.605 58.774 58.200 -0.052 0.000 0.951 270 S CB -0.175 62.992 63.200 -0.054 0.000 0.759 270 S HN 0.538 nan 8.310 nan 0.000 0.523 271 G N 1.765 110.751 108.800 0.311 0.000 2.558 271 G HA2 0.186 4.146 3.960 0.000 0.000 0.218 271 G HA3 0.186 4.146 3.960 0.000 0.000 0.218 271 G C 1.056 176.020 174.900 0.106 0.000 1.567 271 G CA -0.268 44.993 45.100 0.268 0.000 0.950 271 G HN 0.420 nan 8.290 nan 0.000 0.517 272 K N 0.306 120.767 120.400 0.103 0.000 2.358 272 K HA 0.355 4.675 4.320 0.000 0.000 0.197 272 K C 0.826 177.361 176.600 -0.109 0.000 1.025 272 K CA 0.464 56.667 56.287 -0.141 0.000 1.104 272 K CB 0.822 33.016 32.500 -0.510 0.000 0.855 272 K HN 0.650 nan 8.250 nan 0.000 0.531 273 G N 0.678 109.428 108.800 -0.085 0.000 2.698 273 G HA2 -0.301 3.659 3.960 0.000 0.000 0.225 273 G HA3 -0.301 3.659 3.960 0.000 0.000 0.225 273 G C -0.054 174.758 174.900 -0.147 0.000 1.345 273 G CA -0.526 44.469 45.100 -0.175 0.000 0.871 273 G HN 0.127 nan 8.290 nan 0.000 0.540 274 Y N 0.754 121.036 120.300 -0.029 0.000 2.561 274 Y HA 0.140 4.690 4.550 0.000 0.000 0.291 274 Y C 2.385 178.244 175.900 -0.068 0.000 1.141 274 Y CA 1.265 59.325 58.100 -0.068 0.000 1.303 274 Y CB 0.279 38.704 38.460 -0.059 0.000 1.015 274 Y HN 0.411 nan 8.280 nan 0.000 0.547 275 N N -0.885 117.807 118.700 -0.013 0.000 2.389 275 N HA 0.031 4.771 4.740 0.000 0.000 0.260 275 N C -1.360 173.829 175.510 -0.534 0.000 1.191 275 N CA 0.155 52.975 53.050 -0.382 0.000 0.885 275 N CB 0.407 38.796 38.487 -0.163 0.000 1.162 275 N HN 0.171 nan 8.380 nan 0.000 0.512 276 Y N 0.270 120.307 120.300 -0.438 0.000 2.401 276 Y HA 0.267 4.817 4.550 0.000 0.000 0.330 276 Y C -1.098 174.706 175.900 -0.160 0.000 1.071 276 Y CA -0.842 57.076 58.100 -0.302 0.000 1.049 276 Y CB 1.597 39.881 38.460 -0.293 0.000 1.239 276 Y HN -0.193 nan 8.280 nan 0.000 0.437 277 S N 5.686 121.187 115.700 -0.331 0.000 2.456 277 S HA 0.509 4.979 4.470 0.000 0.000 0.316 277 S C -1.138 173.373 174.600 -0.147 0.000 1.089 277 S CA -0.334 57.785 58.200 -0.136 0.000 1.101 277 S CB 0.145 63.273 63.200 -0.120 0.000 0.995 277 S HN 0.541 nan 8.310 nan 0.000 0.468 278 Y N 3.084 123.446 120.300 0.103 0.000 2.426 278 Y HA 0.184 4.734 4.550 0.000 0.000 0.344 278 Y C 1.729 177.552 175.900 -0.127 0.000 1.256 278 Y CA 0.242 58.409 58.100 0.111 0.000 1.451 278 Y CB 0.591 39.071 38.460 0.033 0.000 1.342 278 Y HN 0.709 nan 8.280 nan 0.000 0.600 279 K N 0.178 120.425 120.400 -0.255 0.000 2.098 279 K HA 0.128 4.448 4.320 0.000 0.000 0.203 279 K C -0.553 175.968 176.600 -0.131 0.000 1.051 279 K CA 0.781 56.624 56.287 -0.740 0.000 0.957 279 K CB 0.198 31.908 32.500 -1.316 0.000 0.738 279 K HN 0.406 nan 8.250 nan 0.000 0.447 280 V N 0.734 120.607 119.914 -0.068 0.000 2.604 280 V HA 0.321 4.441 4.120 0.000 0.000 0.305 280 V C -0.902 175.151 176.094 -0.067 0.000 1.043 280 V CA -0.831 61.453 62.300 -0.027 0.000 0.888 280 V CB 1.580 33.374 31.823 -0.047 0.000 0.995 280 V HN 0.233 nan 8.190 nan 0.000 0.429 281 S N 3.923 119.576 115.700 -0.079 0.000 2.547 281 S HA 0.723 5.193 4.470 0.000 0.000 0.281 281 S C -1.249 173.249 174.600 -0.168 0.000 1.118 281 S CA -0.560 57.551 58.200 -0.149 0.000 0.947 281 S CB 1.743 64.879 63.200 -0.106 0.000 1.053 281 S HN 0.803 nan 8.310 nan 0.000 0.482 282 E N 3.060 123.130 120.200 -0.215 0.000 2.304 282 E HA 0.364 4.714 4.350 0.000 0.000 0.277 282 E C -1.356 175.042 176.600 -0.336 0.000 0.898 282 E CA -0.418 55.821 56.400 -0.268 0.000 0.764 282 E CB 2.200 31.756 29.700 -0.239 0.000 1.216 282 E HN 0.624 nan 8.360 nan 0.000 0.419 283 M N 3.374 122.678 119.600 -0.494 0.000 2.294 283 M HA 0.409 4.889 4.480 0.000 0.000 0.335 283 M C -0.671 175.099 176.300 -0.883 0.000 1.079 283 M CA -0.513 54.357 55.300 -0.717 0.000 0.982 283 M CB 1.534 33.565 32.600 -0.949 0.000 1.651 283 M HN 0.317 nan 8.290 nan 0.000 0.437 284 K N 1.848 121.961 120.400 -0.478 0.000 2.508 284 K HA 0.848 5.168 4.320 0.000 0.000 0.260 284 K C -1.283 175.472 176.600 0.258 0.000 0.949 284 K CA -1.006 55.213 56.287 -0.113 0.000 0.834 284 K CB 2.195 34.636 32.500 -0.098 0.000 1.365 284 K HN 0.528 nan 8.250 nan 0.000 0.437 285 V N -1.684 118.507 119.914 0.461 0.000 2.960 285 V HA 0.811 4.931 4.120 0.000 0.000 0.315 285 V C -0.775 175.529 176.094 0.350 0.000 1.087 285 V CA -0.951 61.634 62.300 0.475 0.000 0.982 285 V CB 1.856 33.911 31.823 0.388 0.000 1.039 285 V HN 1.032 nan 8.190 nan 0.000 0.437 286 R N 1.905 122.466 120.500 0.102 0.000 2.634 286 R HA 0.568 4.908 4.340 0.000 0.000 0.263 286 R C -3.278 172.925 176.300 -0.161 0.000 1.060 286 R CA -1.485 54.464 56.100 -0.253 0.000 0.898 286 R CB 2.873 32.571 30.300 -1.003 0.000 1.253 286 R HN 0.637 nan 8.270 nan 0.000 0.461 287 P HA 0.211 nan 4.420 nan 0.000 0.276 287 P C -1.027 176.209 177.300 -0.108 0.000 1.235 287 P CA -0.169 62.875 63.100 -0.094 0.000 0.772 287 P CB 1.474 33.121 31.700 -0.087 0.000 0.871 288 A N 0.000 122.790 122.820 -0.050 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 288 A CB 0.000 19.006 19.000 0.010 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486