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 2j3u_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 0.000 177.010 177.300 -0.484 0.000 1.155 72 P CA 0.000 62.919 63.100 -0.302 0.000 0.800 72 P CB 0.000 31.502 31.700 -0.331 0.000 0.726 73 C N -0.058 119.055 119.300 -0.312 0.000 2.845 73 C HA 0.279 4.748 4.460 0.014 0.000 0.393 73 C C 0.998 175.898 174.990 -0.149 0.000 1.712 73 C CA -0.047 58.811 59.018 -0.266 0.000 2.337 73 C CB -0.822 26.828 27.740 -0.150 0.000 2.312 73 C HN 0.755 nan 8.230 nan 0.000 0.623 74 L N 0.902 122.067 121.223 -0.097 0.000 4.140 74 L HA -0.156 4.193 4.340 0.014 0.000 0.406 74 L C 0.002 176.814 176.870 -0.098 0.000 1.175 74 L CA 0.740 55.529 54.840 -0.086 0.000 0.939 74 L CB -1.960 40.056 42.059 -0.073 0.000 2.105 74 L HN 0.600 nan 8.230 nan 0.000 0.803 75 T N -1.151 113.338 114.554 -0.108 0.000 2.893 75 T HA 0.831 5.190 4.350 0.014 0.000 0.291 75 T C -0.046 174.568 174.700 -0.144 0.000 1.028 75 T CA 0.223 62.260 62.100 -0.105 0.000 0.995 75 T CB 2.051 70.880 68.868 -0.064 0.000 1.051 75 T HN 0.427 nan 8.240 nan 0.000 0.470 76 G N 3.039 111.761 108.800 -0.130 0.000 2.523 76 G HA2 0.595 4.564 3.960 0.014 0.000 0.291 76 G HA3 0.595 4.564 3.960 0.014 0.000 0.291 76 G C -3.343 171.576 174.900 0.030 0.000 1.450 76 G CA -0.944 44.093 45.100 -0.106 0.000 0.790 76 G HN 0.596 nan 8.290 nan 0.000 0.496 77 P HA 0.255 nan 4.420 nan 0.000 0.271 77 P C 0.061 177.430 177.300 0.116 0.000 1.220 77 P CA -0.247 62.892 63.100 0.065 0.000 0.768 77 P CB 1.639 33.336 31.700 -0.005 0.000 0.848 78 R N 0.976 121.499 120.500 0.038 0.000 2.225 78 R HA 0.139 4.488 4.340 0.014 0.000 0.194 78 R C 1.096 177.389 176.300 -0.011 0.000 0.957 78 R CA 0.890 57.011 56.100 0.036 0.000 1.042 78 R CB -0.123 30.185 30.300 0.014 0.000 1.004 78 R HN 0.633 nan 8.270 nan 0.000 0.509 79 T N -4.423 110.103 114.554 -0.046 0.000 2.838 79 T HA 0.197 4.556 4.350 0.014 0.000 0.292 79 T C 1.144 175.775 174.700 -0.115 0.000 1.113 79 T CA -0.801 61.257 62.100 -0.070 0.000 1.008 79 T CB 1.632 70.456 68.868 -0.073 0.000 1.259 79 T HN -0.006 nan 8.240 nan 0.000 0.520 80 c N 0.457 118.984 118.600 -0.122 0.000 2.432 80 c HA 0.082 4.660 4.570 0.014 0.000 0.280 80 c C 2.664 176.636 174.090 -0.196 0.000 1.353 80 c CA 0.829 57.053 56.329 -0.173 0.000 1.766 80 c CB -1.198 41.237 42.510 -0.125 0.000 1.924 80 c HN 1.057 nan 8.230 nan 0.000 0.509 81 K N 1.814 122.107 120.400 -0.178 0.000 2.057 81 K HA -0.127 4.202 4.320 0.014 0.000 0.207 81 K C 1.418 177.921 176.600 -0.161 0.000 1.049 81 K CA 1.828 58.002 56.287 -0.188 0.000 0.931 81 K CB -0.571 31.813 32.500 -0.193 0.000 0.714 81 K HN 0.354 nan 8.250 nan 0.000 0.440 82 D N 0.317 120.633 120.400 -0.141 0.000 2.104 82 D HA -0.168 4.480 4.640 0.014 0.000 0.194 82 D C 1.938 178.145 176.300 -0.155 0.000 0.994 82 D CA 1.336 55.263 54.000 -0.122 0.000 0.830 82 D CB -0.213 40.532 40.800 -0.092 0.000 0.959 82 D HN 0.201 nan 8.370 nan 0.000 0.452 83 L N 0.061 121.147 121.223 -0.228 0.000 2.046 83 L HA -0.170 4.179 4.340 0.014 0.000 0.208 83 L C 2.413 179.131 176.870 -0.253 0.000 1.077 83 L CA 0.460 55.093 54.840 -0.347 0.000 0.747 83 L CB -0.343 41.353 42.059 -0.604 0.000 0.896 83 L HN 0.083 nan 8.230 nan 0.000 0.432 84 L N -0.030 121.042 121.223 -0.251 0.000 2.012 84 L HA -0.244 4.105 4.340 0.014 0.000 0.210 84 L C 1.960 178.672 176.870 -0.263 0.000 1.073 84 L CA 1.932 56.616 54.840 -0.260 0.000 0.748 84 L CB -0.690 41.257 42.059 -0.188 0.000 0.891 84 L HN 0.211 nan 8.230 nan 0.000 0.431 85 D N -0.435 119.863 120.400 -0.171 0.000 2.218 85 D HA -0.145 4.504 4.640 0.014 0.000 0.204 85 D C 2.047 178.280 176.300 -0.111 0.000 0.976 85 D CA 1.012 54.940 54.000 -0.121 0.000 0.853 85 D CB -0.104 40.643 40.800 -0.088 0.000 0.939 85 D HN 0.374 nan 8.370 nan 0.000 0.481 86 R N -0.726 119.714 120.500 -0.099 0.000 2.320 86 R HA 0.259 4.608 4.340 0.014 0.000 0.211 86 R C 1.096 177.346 176.300 -0.082 0.000 0.931 86 R CA 0.506 56.585 56.100 -0.034 0.000 1.071 86 R CB 0.486 30.814 30.300 0.046 0.000 1.025 86 R HN 0.146 nan 8.270 nan 0.000 0.495 87 G N 0.393 109.015 108.800 -0.296 0.000 2.144 87 G HA2 -0.237 3.731 3.960 0.014 0.000 0.218 87 G HA3 -0.237 3.731 3.960 0.014 0.000 0.218 87 G C -0.679 173.800 174.900 -0.701 0.000 0.988 87 G CA -0.480 44.280 45.100 -0.567 0.000 0.659 87 G HN 0.418 nan 8.290 nan 0.000 0.522 88 H N -0.047 118.693 119.070 -0.550 0.000 3.008 88 H HA 0.523 5.087 4.556 0.014 0.000 0.268 88 H C 0.703 175.823 175.328 -0.346 0.000 1.323 88 H CA -0.566 55.288 56.048 -0.323 0.000 1.401 88 H CB -0.043 29.555 29.762 -0.273 0.000 1.556 88 H HN 0.204 nan 8.280 nan 0.000 0.502 89 F N 1.166 121.152 119.950 0.061 0.000 2.776 89 F HA 0.116 4.652 4.527 0.014 0.000 0.300 89 F C 0.076 175.908 175.800 0.053 0.000 1.116 89 F CA -0.093 57.929 58.000 0.037 0.000 1.375 89 F CB 0.345 39.350 39.000 0.010 0.000 1.109 89 F HN 0.322 nan 8.300 nan 0.000 0.585 90 L N -0.198 121.161 121.223 0.227 0.000 2.309 90 L HA 0.358 4.707 4.340 0.014 0.000 0.282 90 L C 0.503 177.484 176.870 0.186 0.000 1.036 90 L CA -0.706 54.243 54.840 0.180 0.000 0.806 90 L CB 1.299 43.451 42.059 0.156 0.000 1.220 90 L HN -0.204 nan 8.230 nan 0.000 0.429 91 S N 1.391 117.169 115.700 0.130 0.000 2.572 91 S HA 0.728 5.206 4.470 0.014 0.000 0.279 91 S C 0.384 175.038 174.600 0.090 0.000 1.341 91 S CA 0.241 58.502 58.200 0.102 0.000 1.043 91 S CB 0.857 64.087 63.200 0.051 0.000 0.887 91 S HN 0.996 nan 8.310 nan 0.000 0.516 92 G N 0.780 109.598 108.800 0.031 0.000 2.324 92 G HA2 0.293 4.262 3.960 0.014 0.000 0.293 92 G HA3 0.293 4.262 3.960 0.014 0.000 0.293 92 G C -2.291 172.467 174.900 -0.237 0.000 1.297 92 G CA -1.143 43.914 45.100 -0.071 0.000 0.853 92 G HN 0.563 nan 8.290 nan 0.000 0.535 93 W N 0.841 122.011 121.300 -0.216 0.000 2.331 93 W HA 0.703 5.371 4.660 0.013 0.000 0.306 93 W C 0.191 176.483 176.519 -0.379 0.000 1.162 93 W CA 0.127 57.351 57.345 -0.201 0.000 1.232 93 W CB 1.033 30.388 29.460 -0.176 0.000 1.235 93 W HN 0.562 nan 8.180 nan 0.000 0.479 94 H N -0.091 119.017 119.070 0.063 0.000 2.747 94 H HA 0.431 4.995 4.556 0.014 0.000 0.371 94 H C -0.167 175.137 175.328 -0.040 0.000 1.161 94 H CA -1.058 54.983 56.048 -0.012 0.000 1.167 94 H CB 1.902 31.595 29.762 -0.115 0.000 1.732 94 H HN 0.173 nan 8.280 nan 0.000 0.544 95 T N 2.321 116.896 114.554 0.034 0.000 2.767 95 T HA 0.561 4.919 4.350 0.014 0.000 0.288 95 T C 0.010 174.571 174.700 -0.233 0.000 0.963 95 T CA -0.692 61.338 62.100 -0.116 0.000 1.019 95 T CB -0.340 68.425 68.868 -0.171 0.000 0.923 95 T HN 0.543 nan 8.240 nan 0.000 0.468 96 I N 1.742 122.142 120.570 -0.283 0.000 3.100 96 I HA 0.688 4.867 4.170 0.014 0.000 0.312 96 I C -1.441 174.386 176.117 -0.484 0.000 1.063 96 I CA -1.774 59.366 61.300 -0.267 0.000 1.031 96 I CB 1.636 39.569 38.000 -0.111 0.000 1.243 96 I HN 0.496 nan 8.210 nan 0.000 0.483 97 Y N 2.442 122.728 120.300 -0.025 0.000 2.328 97 Y HA 0.576 5.134 4.550 0.015 0.000 0.333 97 Y C -0.031 175.855 175.900 -0.022 0.000 0.958 97 Y CA -0.646 57.443 58.100 -0.019 0.000 1.167 97 Y CB 1.474 39.922 38.460 -0.020 0.000 1.151 97 Y HN 0.353 nan 8.280 nan 0.000 0.470 98 L N 5.189 126.458 121.223 0.076 0.000 2.476 98 L HA 0.155 4.503 4.340 0.014 0.000 0.255 98 L C -1.253 175.644 176.870 0.046 0.000 1.218 98 L CA -1.614 53.248 54.840 0.036 0.000 0.819 98 L CB 0.360 42.426 42.059 0.011 0.000 1.119 98 L HN 0.420 nan 8.230 nan 0.000 0.485 99 P HA -0.190 nan 4.420 nan 0.000 0.219 99 P C 0.345 177.655 177.300 0.016 0.000 1.144 99 P CA 1.253 64.356 63.100 0.005 0.000 0.806 99 P CB -0.033 31.656 31.700 -0.019 0.000 0.771 100 D N -3.461 116.954 120.400 0.026 0.000 2.349 100 D HA 0.036 4.685 4.640 0.014 0.000 0.214 100 D C 0.449 176.776 176.300 0.045 0.000 1.063 100 D CA -0.255 53.763 54.000 0.030 0.000 0.847 100 D CB -0.884 39.935 40.800 0.031 0.000 0.933 100 D HN 0.104 nan 8.370 nan 0.000 0.513 101 C N -0.415 118.928 119.300 0.072 0.000 5.444 101 C HA -0.159 4.309 4.460 0.014 0.000 0.217 101 C C 0.704 175.799 174.990 0.176 0.000 1.175 101 C CA -0.355 58.732 59.018 0.115 0.000 1.219 101 C CB -2.634 25.138 27.740 0.053 0.000 1.997 101 C HN 0.597 nan 8.230 nan 0.000 0.644 102 R N 2.878 123.444 120.500 0.111 0.000 2.421 102 R HA 0.320 4.669 4.340 0.014 0.000 0.305 102 R C -2.056 174.276 176.300 0.052 0.000 1.039 102 R CA -0.473 55.677 56.100 0.082 0.000 1.003 102 R CB 0.661 30.987 30.300 0.043 0.000 0.959 102 R HN 0.349 nan 8.270 nan 0.000 0.427 103 P HA 0.047 nan 4.420 nan 0.000 0.271 103 P C -1.295 175.906 177.300 -0.165 0.000 1.216 103 P CA -0.219 62.746 63.100 -0.225 0.000 0.776 103 P CB 1.030 32.632 31.700 -0.164 0.000 0.881 104 L N 2.693 123.786 121.223 -0.216 0.000 2.464 104 L HA 0.415 4.764 4.340 0.014 0.000 0.266 104 L C -0.677 176.133 176.870 -0.099 0.000 0.965 104 L CA -0.081 54.689 54.840 -0.116 0.000 0.833 104 L CB 2.190 44.205 42.059 -0.073 0.000 1.296 104 L HN 0.211 nan 8.230 nan 0.000 0.405 105 T N 4.550 119.083 114.554 -0.034 0.000 2.733 105 T HA 0.636 4.995 4.350 0.014 0.000 0.294 105 T C -0.321 174.506 174.700 0.212 0.000 0.956 105 T CA -0.252 61.883 62.100 0.058 0.000 0.987 105 T CB 0.686 69.572 68.868 0.030 0.000 0.920 105 T HN 0.568 nan 8.240 nan 0.000 0.470 106 V N 2.012 122.027 119.914 0.169 0.000 3.001 106 V HA 0.782 4.910 4.120 0.014 0.000 0.314 106 V C -0.679 175.184 176.094 -0.385 0.000 1.099 106 V CA -1.497 60.801 62.300 -0.004 0.000 0.989 106 V CB 1.821 33.613 31.823 -0.051 0.000 1.040 106 V HN 0.612 nan 8.190 nan 0.000 0.434 107 L N 3.082 123.712 121.223 -0.988 0.000 2.278 107 L HA 0.607 4.956 4.340 0.014 0.000 0.287 107 L C -0.134 176.482 176.870 -0.424 0.000 1.072 107 L CA 0.236 54.368 54.840 -1.180 0.000 0.819 107 L CB 0.004 41.254 42.059 -1.347 0.000 1.176 107 L HN 0.936 nan 8.230 nan 0.000 0.435 108 c N 4.002 122.461 118.600 -0.234 0.000 2.330 108 c HA 0.367 4.946 4.570 0.014 0.000 0.344 108 c C 0.087 174.157 174.090 -0.033 0.000 1.273 108 c CA -0.774 55.510 56.329 -0.075 0.000 1.879 108 c CB 0.485 42.963 42.510 -0.053 0.000 2.376 108 c HN 0.732 nan 8.230 nan 0.000 0.534 109 D N 3.574 123.995 120.400 0.034 0.000 2.396 109 D HA 0.268 4.916 4.640 0.014 0.000 0.225 109 D C 0.437 176.816 176.300 0.131 0.000 1.121 109 D CA -0.295 53.753 54.000 0.079 0.000 0.853 109 D CB 0.761 41.615 40.800 0.091 0.000 1.043 109 D HN 0.351 nan 8.370 nan 0.000 0.500 110 M N 2.322 121.975 119.600 0.090 0.000 2.371 110 M HA 0.098 4.587 4.480 0.014 0.000 0.246 110 M C 0.608 176.973 176.300 0.108 0.000 1.103 110 M CA 0.102 55.453 55.300 0.085 0.000 1.010 110 M CB 0.065 32.713 32.600 0.080 0.000 1.457 110 M HN 0.272 nan 8.290 nan 0.000 0.486 111 D N 0.040 120.499 120.400 0.099 0.000 2.454 111 D HA 0.081 4.730 4.640 0.014 0.000 0.219 111 D C -0.173 176.154 176.300 0.044 0.000 1.081 111 D CA 0.712 54.749 54.000 0.063 0.000 0.867 111 D CB 0.922 41.742 40.800 0.034 0.000 1.054 111 D HN 0.051 nan 8.370 nan 0.000 0.500 112 T N 0.898 115.499 114.554 0.078 0.000 2.806 112 T HA 0.159 4.518 4.350 0.014 0.000 0.290 112 T C -0.402 174.397 174.700 0.165 0.000 0.966 112 T CA -0.405 61.703 62.100 0.014 0.000 1.060 112 T CB 1.284 70.073 68.868 -0.131 0.000 0.927 112 T HN -0.015 nan 8.240 nan 0.000 0.485 113 D N 2.044 122.468 120.400 0.040 0.000 2.802 113 D HA -0.199 4.449 4.640 0.014 0.000 0.229 113 D C 1.292 177.718 176.300 0.210 0.000 1.203 113 D CA 1.915 55.976 54.000 0.101 0.000 0.712 113 D CB -1.271 39.594 40.800 0.109 0.000 0.973 113 D HN 1.136 nan 8.370 nan 0.000 0.407 114 G N -0.755 108.100 108.800 0.092 0.000 2.253 114 G HA2 0.021 3.989 3.960 0.014 0.000 0.251 114 G HA3 0.021 3.989 3.960 0.014 0.000 0.251 114 G C 1.349 176.261 174.900 0.020 0.000 0.998 114 G CA 0.763 45.884 45.100 0.035 0.000 0.621 114 G HN 1.881 nan 8.290 nan 0.000 0.524 115 G N -1.102 107.762 108.800 0.107 0.000 2.860 115 G HA2 0.450 4.418 3.960 0.014 0.000 0.553 115 G HA3 0.450 4.418 3.960 0.014 0.000 0.553 115 G C 1.500 176.290 174.900 -0.183 0.000 1.439 115 G CA 1.208 46.355 45.100 0.080 0.000 0.879 115 G HN 2.599 nan 8.290 nan 0.000 0.545 116 G N -2.317 106.395 108.800 -0.147 0.000 2.131 116 G HA2 -0.085 3.883 3.960 0.014 0.000 0.223 116 G HA3 -0.085 3.883 3.960 0.014 0.000 0.223 116 G C 0.221 174.933 174.900 -0.313 0.000 0.990 116 G CA 0.774 45.716 45.100 -0.264 0.000 0.671 116 G HN 1.527 nan 8.290 nan 0.000 0.521 117 W N 0.670 121.931 121.300 -0.066 0.000 2.417 117 W HA 0.615 5.285 4.660 0.016 0.000 0.317 117 W C 0.523 177.001 176.519 -0.067 0.000 1.121 117 W CA -0.503 56.809 57.345 -0.056 0.000 1.208 117 W CB 1.241 30.664 29.460 -0.063 0.000 1.253 117 W HN 0.044 nan 8.180 nan 0.000 0.533 118 T N 2.947 117.618 114.554 0.195 0.000 2.733 118 T HA 0.325 4.684 4.350 0.014 0.000 0.294 118 T C -0.244 174.536 174.700 0.134 0.000 0.956 118 T CA -0.605 61.558 62.100 0.105 0.000 0.987 118 T CB 0.409 69.331 68.868 0.089 0.000 0.920 118 T HN 0.101 nan 8.240 nan 0.000 0.470 119 V N 5.760 125.700 119.914 0.044 0.000 2.432 119 V HA 0.256 4.385 4.120 0.014 0.000 0.271 119 V C 0.646 176.826 176.094 0.143 0.000 1.046 119 V CA -0.367 61.933 62.300 -0.000 0.000 0.945 119 V CB -0.016 31.800 31.823 -0.012 0.000 0.992 119 V HN 0.984 nan 8.190 nan 0.000 0.471 120 F N 1.353 121.306 119.950 0.006 0.000 2.720 120 F HA 0.481 5.018 4.527 0.016 0.000 0.301 120 F C 0.587 176.236 175.800 -0.253 0.000 1.103 120 F CA -0.081 57.879 58.000 -0.066 0.000 1.291 120 F CB 0.455 39.317 39.000 -0.230 0.000 1.086 120 F HN 0.436 nan 8.300 nan 0.000 0.592 121 Q N 1.949 121.401 119.800 -0.580 0.000 2.345 121 Q HA 0.488 4.837 4.340 0.014 0.000 0.275 121 Q C -1.667 173.974 176.000 -0.598 0.000 1.063 121 Q CA -0.666 54.875 55.803 -0.437 0.000 0.819 121 Q CB 2.910 31.640 28.738 -0.014 0.000 1.356 121 Q HN 0.524 nan 8.270 nan 0.000 0.418 122 R N 2.597 122.713 120.500 -0.639 0.000 2.515 122 R HA 0.462 4.811 4.340 0.014 0.000 0.278 122 R C -1.361 174.814 176.300 -0.208 0.000 1.107 122 R CA -0.524 55.304 56.100 -0.453 0.000 0.945 122 R CB 1.151 31.112 30.300 -0.564 0.000 1.219 122 R HN 0.503 nan 8.270 nan 0.000 0.434 123 R N 3.216 123.628 120.500 -0.148 0.000 2.599 123 R HA 0.467 4.816 4.340 0.014 0.000 0.295 123 R C -0.448 175.861 176.300 0.016 0.000 0.963 123 R CA -0.690 55.365 56.100 -0.073 0.000 0.883 123 R CB 2.016 32.271 30.300 -0.076 0.000 1.171 123 R HN 0.476 nan 8.270 nan 0.000 0.450 124 V N 0.846 120.784 119.914 0.041 0.000 3.157 124 V HA -0.019 4.110 4.120 0.014 0.000 0.253 124 V C -0.381 175.707 176.094 -0.010 0.000 1.637 124 V CA 1.107 63.427 62.300 0.033 0.000 1.058 124 V CB 0.650 32.484 31.823 0.019 0.000 0.917 124 V HN 0.879 nan 8.190 nan 0.000 0.417 125 D N -1.609 118.619 120.400 -0.288 0.000 2.411 125 D HA 0.226 4.874 4.640 0.014 0.000 0.374 125 D C 1.306 177.051 176.300 -0.924 0.000 1.187 125 D CA 0.924 54.668 54.000 -0.427 0.000 0.928 125 D CB 0.281 41.000 40.800 -0.135 0.000 1.402 125 D HN 0.724 nan 8.370 nan 0.000 0.478 126 G N 0.756 108.813 108.800 -1.238 0.000 2.143 126 G HA2 -0.342 3.626 3.960 0.014 0.000 0.249 126 G HA3 -0.342 3.626 3.960 0.014 0.000 0.249 126 G C 1.161 175.929 174.900 -0.220 0.000 0.981 126 G CA 1.000 45.608 45.100 -0.820 0.000 0.665 126 G HN 0.898 nan 8.290 nan 0.000 0.528 127 S N -1.668 113.949 115.700 -0.138 0.000 2.481 127 S HA 0.409 4.888 4.470 0.014 0.000 0.231 127 S C 0.888 175.534 174.600 0.077 0.000 0.996 127 S CA 1.005 59.198 58.200 -0.011 0.000 0.942 127 S CB 0.529 63.731 63.200 0.005 0.000 0.768 127 S HN 0.957 nan 8.310 nan 0.000 0.520 128 V N 1.886 121.899 119.914 0.164 0.000 2.715 128 V HA 0.556 4.684 4.120 0.014 0.000 0.310 128 V C -0.907 175.420 176.094 0.388 0.000 1.054 128 V CA -0.970 61.491 62.300 0.268 0.000 0.928 128 V CB 1.895 33.934 31.823 0.361 0.000 1.007 128 V HN 0.302 nan 8.190 nan 0.000 0.437 129 D N 1.179 121.730 120.400 0.252 0.000 2.248 129 D HA 0.518 5.166 4.640 0.014 0.000 0.246 129 D C -0.461 175.884 176.300 0.075 0.000 1.027 129 D CA -0.190 53.956 54.000 0.243 0.000 0.853 129 D CB 1.766 42.637 40.800 0.118 0.000 1.243 129 D HN 0.344 nan 8.370 nan 0.000 0.462 130 F N 1.535 121.548 119.950 0.104 0.000 2.953 130 F HA 0.171 4.707 4.527 0.015 0.000 0.382 130 F C -0.451 175.521 175.800 0.286 0.000 0.965 130 F CA -0.458 57.694 58.000 0.253 0.000 1.081 130 F CB 0.359 39.575 39.000 0.360 0.000 1.132 130 F HN 0.345 nan 8.300 nan 0.000 0.567 131 Y N 4.096 124.510 120.300 0.190 0.000 2.667 131 Y HA 0.453 5.012 4.550 0.015 0.000 0.340 131 Y C -0.027 175.902 175.900 0.049 0.000 1.303 131 Y CA -0.659 57.526 58.100 0.140 0.000 1.769 131 Y CB -0.592 37.926 38.460 0.097 0.000 1.804 131 Y HN -0.195 nan 8.280 nan 0.000 0.451 132 R N 1.709 122.176 120.500 -0.054 0.000 2.919 132 R HA 0.290 4.639 4.340 0.014 0.000 0.260 132 R C -0.317 175.972 176.300 -0.017 0.000 1.067 132 R CA -0.819 55.163 56.100 -0.196 0.000 1.003 132 R CB 0.869 30.824 30.300 -0.576 0.000 1.192 132 R HN 0.572 nan 8.270 nan 0.000 0.488 133 D N -0.836 119.545 120.400 -0.032 0.000 2.451 133 D HA -0.025 4.624 4.640 0.014 0.000 0.259 133 D C 0.928 177.384 176.300 0.261 0.000 1.201 133 D CA -0.559 53.494 54.000 0.087 0.000 1.028 133 D CB 0.521 41.349 40.800 0.046 0.000 1.095 133 D HN 0.489 nan 8.370 nan 0.000 0.539 134 W N 0.236 121.603 121.300 0.112 0.000 2.355 134 W HA -0.172 4.496 4.660 0.014 0.000 0.309 134 W C 1.797 178.432 176.519 0.194 0.000 1.206 134 W CA 2.048 59.503 57.345 0.184 0.000 1.284 134 W CB -0.362 29.187 29.460 0.149 0.000 1.145 134 W HN 0.522 nan 8.180 nan 0.000 0.502 135 A N 0.420 123.419 122.820 0.298 0.000 1.933 135 A HA -0.200 4.129 4.320 0.014 0.000 0.218 135 A C 1.926 179.559 177.584 0.082 0.000 1.175 135 A CA 2.501 54.643 52.037 0.175 0.000 0.628 135 A CB -1.217 17.881 19.000 0.163 0.000 0.814 135 A HN 0.306 nan 8.150 nan 0.000 0.444 136 T N -1.561 113.027 114.554 0.056 0.000 2.737 136 T HA -0.114 4.245 4.350 0.014 0.000 0.265 136 T C 1.743 176.479 174.700 0.059 0.000 1.038 136 T CA 1.611 63.704 62.100 -0.012 0.000 1.144 136 T CB -0.428 68.320 68.868 -0.201 0.000 0.866 136 T HN 0.520 nan 8.240 nan 0.000 0.434 137 Y N 1.558 121.870 120.300 0.021 0.000 2.274 137 Y HA -0.047 4.511 4.550 0.014 0.000 0.290 137 Y C 2.508 178.350 175.900 -0.097 0.000 1.145 137 Y CA 1.081 59.187 58.100 0.010 0.000 1.203 137 Y CB -0.145 38.207 38.460 -0.180 0.000 0.984 137 Y HN 0.101 nan 8.280 nan 0.000 0.533 138 K N 0.688 121.025 120.400 -0.105 0.000 2.032 138 K HA -0.277 4.052 4.320 0.014 0.000 0.209 138 K C 1.966 178.553 176.600 -0.021 0.000 1.048 138 K CA 2.119 58.307 56.287 -0.165 0.000 0.927 138 K CB -0.157 32.300 32.500 -0.071 0.000 0.712 138 K HN 0.539 nan 8.250 nan 0.000 0.441 139 Q N -0.591 119.237 119.800 0.046 0.000 2.354 139 Q HA 0.152 4.501 4.340 0.014 0.000 0.203 139 Q C 0.429 176.471 176.000 0.070 0.000 0.933 139 Q CA 0.495 56.331 55.803 0.056 0.000 0.901 139 Q CB 0.466 29.238 28.738 0.057 0.000 1.007 139 Q HN 0.311 nan 8.270 nan 0.000 0.495 140 G N 1.216 110.101 108.800 0.143 0.000 2.690 140 G HA2 0.007 3.976 3.960 0.014 0.000 0.686 140 G HA3 0.007 3.976 3.960 0.014 0.000 0.686 140 G C -0.662 174.328 174.900 0.150 0.000 1.277 140 G CA -0.428 44.743 45.100 0.120 0.000 0.799 140 G HN 0.610 nan 8.290 nan 0.000 0.613 141 F N -1.292 118.660 119.950 0.002 0.000 2.741 141 F HA 0.899 5.434 4.527 0.013 0.000 0.311 141 F C 0.648 176.440 175.800 -0.014 0.000 1.149 141 F CA 0.100 58.056 58.000 -0.074 0.000 0.930 141 F CB 1.089 39.961 39.000 -0.213 0.000 1.312 141 F HN 2.480 nan 8.300 nan 0.000 0.450 142 G N 0.759 109.666 108.800 0.178 0.000 2.341 142 G HA2 0.420 4.389 3.960 0.014 0.000 0.196 142 G HA3 0.420 4.389 3.960 0.014 0.000 0.196 142 G C -1.353 173.606 174.900 0.098 0.000 1.231 142 G CA -0.338 44.859 45.100 0.162 0.000 1.155 142 G HN 1.839 nan 8.290 nan 0.000 0.529 143 S N -1.263 114.518 115.700 0.135 0.000 2.548 143 S HA 0.634 5.113 4.470 0.014 0.000 0.276 143 S C 0.978 175.567 174.600 -0.017 0.000 1.129 143 S CA 0.043 58.253 58.200 0.016 0.000 0.931 143 S CB 1.798 65.025 63.200 0.046 0.000 1.068 143 S HN 0.784 nan 8.310 nan 0.000 0.480 144 R N 2.003 122.295 120.500 -0.347 0.000 2.285 144 R HA 0.055 4.404 4.340 0.014 0.000 0.213 144 R C 0.629 176.883 176.300 -0.077 0.000 1.068 144 R CA 0.924 56.629 56.100 -0.658 0.000 1.004 144 R CB -0.307 29.147 30.300 -1.409 0.000 0.873 144 R HN 0.494 nan 8.270 nan 0.000 0.467 145 L N -1.283 119.932 121.223 -0.013 0.000 2.592 145 L HA 0.217 4.566 4.340 0.014 0.000 0.227 145 L C 1.161 178.121 176.870 0.149 0.000 1.127 145 L CA 0.540 55.425 54.840 0.073 0.000 0.884 145 L CB 0.793 42.861 42.059 0.016 0.000 1.065 145 L HN 0.208 nan 8.230 nan 0.000 0.457 146 G N -1.755 107.178 108.800 0.222 0.000 3.454 146 G HA2 0.190 4.159 3.960 0.014 0.000 0.162 146 G HA3 0.190 4.159 3.960 0.014 0.000 0.162 146 G C -0.834 174.264 174.900 0.330 0.000 1.223 146 G CA -0.475 44.760 45.100 0.226 0.000 1.394 146 G HN 0.089 nan 8.290 nan 0.000 0.709 147 E N 0.183 120.555 120.200 0.288 0.000 2.277 147 E HA 0.591 4.949 4.350 0.014 0.000 0.274 147 E C -1.141 175.724 176.600 0.442 0.000 1.022 147 E CA -0.426 56.163 56.400 0.316 0.000 0.853 147 E CB 1.790 31.694 29.700 0.340 0.000 1.086 147 E HN 0.478 nan 8.360 nan 0.000 0.397 148 F N -1.071 119.061 119.950 0.303 0.000 2.741 148 F HA 0.479 5.014 4.527 0.014 0.000 0.311 148 F C -1.921 173.925 175.800 0.076 0.000 1.149 148 F CA -1.270 56.765 58.000 0.059 0.000 0.930 148 F CB 1.141 40.192 39.000 0.085 0.000 1.312 148 F HN 0.511 nan 8.300 nan 0.000 0.450 149 W N 5.165 126.153 121.300 -0.519 0.000 2.532 149 W HA 0.426 5.094 4.660 0.013 0.000 0.321 149 W C -0.337 176.152 176.519 -0.050 0.000 1.037 149 W CA -0.974 56.172 57.345 -0.332 0.000 1.220 149 W CB 2.186 31.172 29.460 -0.791 0.000 1.361 149 W HN 0.867 nan 8.180 nan 0.000 0.468 150 L N 5.357 126.465 121.223 -0.191 0.000 2.275 150 L HA 0.211 4.559 4.340 0.014 0.000 0.215 150 L C 0.766 177.542 176.870 -0.158 0.000 1.119 150 L CA 2.240 57.049 54.840 -0.051 0.000 0.790 150 L CB -0.687 41.388 42.059 0.026 0.000 0.919 150 L HN 0.679 nan 8.230 nan 0.000 0.443 151 G N -1.210 107.398 108.800 -0.320 0.000 3.014 151 G HA2 -0.195 3.774 3.960 0.014 0.000 0.683 151 G HA3 -0.195 3.774 3.960 0.014 0.000 0.683 151 G C 0.039 174.842 174.900 -0.162 0.000 1.271 151 G CA -0.145 44.922 45.100 -0.055 0.000 0.843 151 G HN 0.078 nan 8.290 nan 0.000 0.612 152 N N 0.611 119.210 118.700 -0.169 0.000 2.244 152 N HA -0.068 4.681 4.740 0.014 0.000 0.183 152 N C 1.644 176.948 175.510 -0.344 0.000 1.016 152 N CA 1.455 54.168 53.050 -0.563 0.000 0.866 152 N CB 0.003 37.520 38.487 -1.617 0.000 0.980 152 N HN 0.630 nan 8.380 nan 0.000 0.430 153 D N 0.655 120.979 120.400 -0.127 0.000 2.117 153 D HA -0.047 4.602 4.640 0.014 0.000 0.198 153 D C 1.495 177.840 176.300 0.074 0.000 0.982 153 D CA 0.708 54.773 54.000 0.107 0.000 0.828 153 D CB -0.301 40.568 40.800 0.116 0.000 0.967 153 D HN 0.194 nan 8.370 nan 0.000 0.464 154 N N 0.634 119.326 118.700 -0.013 0.000 2.120 154 N HA -0.088 4.661 4.740 0.014 0.000 0.188 154 N C 2.101 177.568 175.510 -0.071 0.000 1.024 154 N CA 0.491 53.520 53.050 -0.035 0.000 0.852 154 N CB -0.268 38.185 38.487 -0.056 0.000 1.003 154 N HN 0.281 nan 8.380 nan 0.000 0.424 155 I N 0.566 121.048 120.570 -0.147 0.000 2.286 155 I HA -0.253 3.926 4.170 0.014 0.000 0.248 155 I C 2.457 178.503 176.117 -0.118 0.000 1.115 155 I CA 1.004 62.169 61.300 -0.226 0.000 1.392 155 I CB -0.371 37.362 38.000 -0.445 0.000 1.065 155 I HN 0.310 nan 8.210 nan 0.000 0.418 156 H N 1.444 120.454 119.070 -0.100 0.000 2.353 156 H HA -0.142 4.423 4.556 0.014 0.000 0.300 156 H C 2.199 177.507 175.328 -0.034 0.000 1.090 156 H CA 1.707 57.734 56.048 -0.036 0.000 1.327 156 H CB 0.287 30.096 29.762 0.079 0.000 1.383 156 H HN 0.336 nan 8.280 nan 0.000 0.508 157 A N 1.187 123.933 122.820 -0.123 0.000 1.969 157 A HA -0.032 4.297 4.320 0.014 0.000 0.218 157 A C 2.746 180.244 177.584 -0.144 0.000 1.169 157 A CA 0.713 52.654 52.037 -0.160 0.000 0.635 157 A CB -0.669 18.317 19.000 -0.024 0.000 0.810 157 A HN 0.430 nan 8.150 nan 0.000 0.445 158 L N -0.287 120.873 121.223 -0.105 0.000 2.141 158 L HA -0.112 4.237 4.340 0.014 0.000 0.209 158 L C 2.499 179.322 176.870 -0.078 0.000 1.094 158 L CA 1.768 56.567 54.840 -0.068 0.000 0.763 158 L CB -0.254 41.784 42.059 -0.035 0.000 0.908 158 L HN 0.651 nan 8.230 nan 0.000 0.437 159 T N -5.147 109.328 114.554 -0.133 0.000 3.044 159 T HA 0.295 4.654 4.350 0.014 0.000 0.260 159 T C 1.539 176.133 174.700 -0.177 0.000 1.019 159 T CA 0.352 62.381 62.100 -0.119 0.000 0.921 159 T CB 0.556 69.337 68.868 -0.146 0.000 1.053 159 T HN 0.158 nan 8.240 nan 0.000 0.533 160 A N 1.663 124.319 122.820 -0.273 0.000 1.898 160 A HA 0.111 4.440 4.320 0.014 0.000 0.216 160 A C 1.269 178.766 177.584 -0.145 0.000 1.181 160 A CA 0.673 52.528 52.037 -0.304 0.000 0.620 160 A CB -0.191 18.514 19.000 -0.492 0.000 0.819 160 A HN 0.637 nan 8.150 nan 0.000 0.442 161 Q N -1.219 118.515 119.800 -0.110 0.000 2.331 161 Q HA 0.489 4.838 4.340 0.014 0.000 0.267 161 Q C 0.090 176.064 176.000 -0.043 0.000 1.006 161 Q CA -0.046 55.719 55.803 -0.063 0.000 0.818 161 Q CB 1.808 30.515 28.738 -0.052 0.000 1.276 161 Q HN 0.819 nan 8.270 nan 0.000 0.450 162 G N 1.517 110.299 108.800 -0.029 0.000 2.760 162 G HA2 -0.209 3.759 3.960 0.014 0.000 0.246 162 G HA3 -0.209 3.759 3.960 0.014 0.000 0.246 162 G C -0.731 174.163 174.900 -0.009 0.000 1.359 162 G CA -0.816 44.273 45.100 -0.018 0.000 0.861 162 G HN 0.492 nan 8.290 nan 0.000 0.541 163 T N 1.182 115.738 114.554 0.004 0.000 2.756 163 T HA 0.626 4.984 4.350 0.014 0.000 0.290 163 T C 0.200 174.928 174.700 0.046 0.000 0.985 163 T CA 0.048 62.164 62.100 0.027 0.000 0.955 163 T CB 1.413 70.299 68.868 0.031 0.000 0.930 163 T HN 0.756 nan 8.240 nan 0.000 0.451 164 S N 2.941 118.692 115.700 0.084 0.000 2.462 164 S HA 0.279 4.758 4.470 0.014 0.000 0.294 164 S C 0.122 174.851 174.600 0.216 0.000 1.144 164 S CA -0.777 57.506 58.200 0.140 0.000 1.088 164 S CB 1.151 64.464 63.200 0.188 0.000 1.009 164 S HN 0.714 nan 8.310 nan 0.000 0.484 165 E N 1.645 121.971 120.200 0.210 0.000 2.354 165 E HA 0.324 4.683 4.350 0.014 0.000 0.269 165 E C -0.910 175.934 176.600 0.408 0.000 1.036 165 E CA -0.491 56.084 56.400 0.291 0.000 0.876 165 E CB 0.629 30.480 29.700 0.252 0.000 1.009 165 E HN 0.367 nan 8.360 nan 0.000 0.416 166 L N 4.036 125.483 121.223 0.373 0.000 2.325 166 L HA 0.486 4.834 4.340 0.014 0.000 0.278 166 L C -0.934 176.054 176.870 0.197 0.000 1.023 166 L CA -0.270 54.711 54.840 0.234 0.000 0.811 166 L CB 1.354 43.419 42.059 0.010 0.000 1.249 166 L HN 0.484 nan 8.230 nan 0.000 0.431 167 R N 2.404 122.861 120.500 -0.073 0.000 2.628 167 R HA 0.648 4.997 4.340 0.014 0.000 0.288 167 R C -1.475 174.656 176.300 -0.282 0.000 0.980 167 R CA -0.440 55.494 56.100 -0.277 0.000 0.891 167 R CB 1.928 31.685 30.300 -0.904 0.000 1.188 167 R HN 0.749 nan 8.270 nan 0.000 0.450 168 T N 2.988 117.435 114.554 -0.179 0.000 2.786 168 T HA 0.311 4.670 4.350 0.014 0.000 0.283 168 T C -1.223 173.297 174.700 -0.301 0.000 0.992 168 T CA -0.697 61.246 62.100 -0.260 0.000 0.954 168 T CB 1.144 69.841 68.868 -0.284 0.000 0.934 168 T HN 0.419 nan 8.240 nan 0.000 0.440 169 D N 3.226 123.433 120.400 -0.322 0.000 2.278 169 D HA 0.538 5.186 4.640 0.014 0.000 0.245 169 D C -0.520 175.574 176.300 -0.343 0.000 1.052 169 D CA -0.325 53.518 54.000 -0.261 0.000 0.834 169 D CB 2.113 42.785 40.800 -0.212 0.000 1.194 169 D HN 0.341 nan 8.370 nan 0.000 0.481 170 L N 1.239 122.232 121.223 -0.383 0.000 2.408 170 L HA 0.576 4.925 4.340 0.014 0.000 0.268 170 L C -0.696 175.943 176.870 -0.386 0.000 0.986 170 L CA -1.047 53.450 54.840 -0.572 0.000 0.820 170 L CB 2.455 43.837 42.059 -1.128 0.000 1.303 170 L HN -0.025 nan 8.230 nan 0.000 0.411 171 V N 0.790 120.519 119.914 -0.309 0.000 2.531 171 V HA 0.321 4.449 4.120 0.014 0.000 0.301 171 V C -0.640 175.438 176.094 -0.027 0.000 1.034 171 V CA -0.774 61.340 62.300 -0.311 0.000 0.865 171 V CB 1.897 33.377 31.823 -0.573 0.000 0.995 171 V HN 0.856 nan 8.190 nan 0.000 0.424 172 D N 2.617 123.049 120.400 0.054 0.000 2.478 172 D HA 0.234 4.883 4.640 0.014 0.000 0.269 172 D C 0.589 176.877 176.300 -0.021 0.000 1.232 172 D CA -0.482 53.605 54.000 0.147 0.000 1.059 172 D CB 0.618 41.466 40.800 0.080 0.000 1.104 172 D HN 0.271 nan 8.370 nan 0.000 0.566 173 F N -1.019 119.037 119.950 0.178 0.000 2.748 173 F HA 0.108 4.642 4.527 0.011 0.000 0.299 173 F C 1.568 177.408 175.800 0.067 0.000 1.154 173 F CA 0.417 58.476 58.000 0.098 0.000 1.446 173 F CB -0.027 39.020 39.000 0.078 0.000 1.112 173 F HN 0.342 nan 8.300 nan 0.000 0.584 174 E N -0.199 120.106 120.200 0.175 0.000 2.394 174 E HA -0.011 4.348 4.350 0.014 0.000 0.191 174 E C -0.368 176.259 176.600 0.045 0.000 1.044 174 E CA 0.021 56.481 56.400 0.100 0.000 0.939 174 E CB -0.067 29.681 29.700 0.079 0.000 1.089 174 E HN 0.150 nan 8.360 nan 0.000 0.456 175 D N 1.075 121.468 120.400 -0.011 0.000 2.911 175 D HA -0.165 4.483 4.640 0.014 0.000 0.227 175 D C -0.640 175.635 176.300 -0.042 0.000 1.164 175 D CA 0.748 54.705 54.000 -0.072 0.000 0.782 175 D CB -1.309 39.495 40.800 0.008 0.000 1.094 175 D HN 0.289 nan 8.370 nan 0.000 0.425 176 N N 0.341 119.026 118.700 -0.025 0.000 2.488 176 N HA 0.201 4.949 4.740 0.014 0.000 0.274 176 N C -0.017 175.487 175.510 -0.010 0.000 1.111 176 N CA 0.065 53.145 53.050 0.049 0.000 0.974 176 N CB 0.420 38.930 38.487 0.037 0.000 1.089 176 N HN 0.148 nan 8.380 nan 0.000 0.465 177 Y N 0.843 121.146 120.300 0.005 0.000 2.323 177 Y HA 0.245 4.804 4.550 0.015 0.000 0.331 177 Y C 0.764 176.676 175.900 0.020 0.000 1.092 177 Y CA -0.400 57.696 58.100 -0.006 0.000 1.150 177 Y CB 1.253 39.698 38.460 -0.025 0.000 1.200 177 Y HN 0.211 nan 8.280 nan 0.000 0.472 178 Q N 3.491 123.356 119.800 0.108 0.000 2.433 178 Q HA 0.617 4.966 4.340 0.014 0.000 0.279 178 Q C -1.522 174.507 176.000 0.049 0.000 1.105 178 Q CA -1.091 54.747 55.803 0.059 0.000 0.815 178 Q CB 3.117 31.823 28.738 -0.054 0.000 1.403 178 Q HN 0.626 nan 8.270 nan 0.000 0.435 179 F N -1.360 118.484 119.950 -0.177 0.000 2.645 179 F HA 0.915 5.450 4.527 0.013 0.000 0.310 179 F C -1.886 173.806 175.800 -0.181 0.000 1.102 179 F CA -1.182 56.674 58.000 -0.240 0.000 0.952 179 F CB 1.170 40.051 39.000 -0.198 0.000 1.326 179 F HN 0.550 nan 8.300 nan 0.000 0.456 180 A N 2.420 125.116 122.820 -0.207 0.000 2.393 180 A HA 0.759 5.088 4.320 0.014 0.000 0.306 180 A C -1.559 176.009 177.584 -0.026 0.000 1.050 180 A CA -0.905 51.068 52.037 -0.107 0.000 0.724 180 A CB 1.801 20.929 19.000 0.214 0.000 1.248 180 A HN 0.939 nan 8.150 nan 0.000 0.424 181 K N 1.643 121.904 120.400 -0.231 0.000 2.397 181 K HA 0.661 4.990 4.320 0.014 0.000 0.253 181 K C -2.000 174.381 176.600 -0.366 0.000 0.932 181 K CA -0.373 55.836 56.287 -0.129 0.000 0.795 181 K CB 1.166 33.675 32.500 0.016 0.000 1.159 181 K HN 0.671 nan 8.250 nan 0.000 0.424 182 Y N 1.655 122.045 120.300 0.149 0.000 2.485 182 Y HA 0.326 4.884 4.550 0.014 0.000 0.345 182 Y C 1.102 177.098 175.900 0.160 0.000 0.998 182 Y CA -0.973 57.234 58.100 0.179 0.000 1.059 182 Y CB 1.849 40.455 38.460 0.244 0.000 1.234 182 Y HN 0.611 nan 8.280 nan 0.000 0.461 183 R N 1.093 121.758 120.500 0.275 0.000 2.096 183 R HA -0.040 4.309 4.340 0.014 0.000 0.235 183 R C -0.118 176.303 176.300 0.201 0.000 1.127 183 R CA 1.362 57.574 56.100 0.187 0.000 0.968 183 R CB 0.060 30.444 30.300 0.141 0.000 0.861 183 R HN 0.709 nan 8.270 nan 0.000 0.440 184 S N -2.402 113.443 115.700 0.241 0.000 2.607 184 S HA 0.572 5.051 4.470 0.014 0.000 0.273 184 S C -1.183 173.596 174.600 0.299 0.000 1.148 184 S CA -0.964 57.367 58.200 0.220 0.000 0.833 184 S CB 1.764 65.043 63.200 0.131 0.000 1.130 184 S HN 0.139 nan 8.310 nan 0.000 0.470 185 F N 0.813 120.799 119.950 0.060 0.000 2.639 185 F HA 0.729 5.265 4.527 0.015 0.000 0.320 185 F C -1.395 174.389 175.800 -0.025 0.000 1.128 185 F CA -0.316 57.688 58.000 0.008 0.000 1.037 185 F CB 1.334 40.368 39.000 0.056 0.000 1.288 185 F HN 1.045 nan 8.300 nan 0.000 0.463 186 K N 5.866 125.755 120.400 -0.851 0.000 2.542 186 K HA 0.728 5.056 4.320 0.014 0.000 0.259 186 K C -2.085 174.078 176.600 -0.728 0.000 0.932 186 K CA -0.814 55.072 56.287 -0.667 0.000 0.820 186 K CB 2.416 34.753 32.500 -0.271 0.000 1.345 186 K HN 0.767 nan 8.250 nan 0.000 0.432 187 V N 0.508 120.144 119.914 -0.463 0.000 2.628 187 V HA 0.904 5.032 4.120 0.014 0.000 0.306 187 V C -0.081 176.093 176.094 0.135 0.000 1.045 187 V CA -0.499 61.719 62.300 -0.136 0.000 0.905 187 V CB 1.212 33.043 31.823 0.013 0.000 0.997 187 V HN 0.961 nan 8.190 nan 0.000 0.436 188 A N 3.446 126.338 122.820 0.120 0.000 2.267 188 A HA 0.612 4.940 4.320 0.014 0.000 0.271 188 A C 0.290 177.740 177.584 -0.224 0.000 1.131 188 A CA 0.220 52.289 52.037 0.053 0.000 0.818 188 A CB -0.008 18.987 19.000 -0.008 0.000 1.118 188 A HN 1.257 nan 8.150 nan 0.000 0.501 189 D N -1.076 118.939 120.400 -0.641 0.000 2.414 189 D HA 0.049 4.698 4.640 0.014 0.000 0.259 189 D C 0.837 176.749 176.300 -0.645 0.000 1.269 189 D CA 0.178 53.706 54.000 -0.786 0.000 1.028 189 D CB 0.071 40.474 40.800 -0.662 0.000 1.093 189 D HN 0.645 nan 8.370 nan 0.000 0.545 190 E N -0.830 118.980 120.200 -0.651 0.000 2.110 190 E HA -0.211 4.147 4.350 0.014 0.000 0.193 190 E C 1.988 178.405 176.600 -0.306 0.000 0.988 190 E CA 1.147 57.106 56.400 -0.735 0.000 0.804 190 E CB -0.310 29.249 29.700 -0.236 0.000 0.745 190 E HN 0.536 nan 8.360 nan 0.000 0.458 191 A N 0.738 123.442 122.820 -0.194 0.000 1.972 191 A HA -0.178 4.150 4.320 0.014 0.000 0.219 191 A C 1.768 179.300 177.584 -0.087 0.000 1.169 191 A CA 1.327 53.303 52.037 -0.102 0.000 0.635 191 A CB -0.258 18.698 19.000 -0.075 0.000 0.810 191 A HN 0.263 nan 8.150 nan 0.000 0.446 192 E N -0.352 119.778 120.200 -0.117 0.000 2.394 192 E HA 0.069 4.427 4.350 0.014 0.000 0.191 192 E C -0.443 176.156 176.600 -0.000 0.000 1.044 192 E CA -0.279 56.090 56.400 -0.051 0.000 0.939 192 E CB 0.025 29.697 29.700 -0.047 0.000 1.089 192 E HN 0.214 nan 8.360 nan 0.000 0.456 193 K N -0.206 120.188 120.400 -0.011 0.000 3.035 193 K HA -0.252 4.077 4.320 0.014 0.000 0.262 193 K C -0.800 176.006 176.600 0.344 0.000 1.024 193 K CA 0.877 57.294 56.287 0.218 0.000 0.748 193 K CB -2.575 30.079 32.500 0.257 0.000 1.247 193 K HN 0.493 nan 8.250 nan 0.000 0.482 194 Y N -1.701 118.735 120.300 0.227 0.000 3.491 194 Y HA -0.310 4.249 4.550 0.015 0.000 0.215 194 Y C 0.948 177.036 175.900 0.313 0.000 1.219 194 Y CA 0.859 59.061 58.100 0.170 0.000 1.485 194 Y CB -2.281 36.204 38.460 0.041 0.000 1.450 194 Y HN 0.449 nan 8.280 nan 0.000 0.603 195 N N 0.819 119.705 118.700 0.311 0.000 2.219 195 N HA -0.055 4.693 4.740 0.014 0.000 0.263 195 N C 0.154 175.712 175.510 0.081 0.000 1.269 195 N CA 0.019 53.206 53.050 0.229 0.000 0.831 195 N CB 0.318 38.865 38.487 0.100 0.000 1.059 195 N HN 0.410 nan 8.380 nan 0.000 0.475 196 L N 4.404 125.565 121.223 -0.103 0.000 2.360 196 L HA 0.171 4.520 4.340 0.014 0.000 0.276 196 L C -0.653 176.043 176.870 -0.291 0.000 1.121 196 L CA -0.408 54.132 54.840 -0.501 0.000 0.845 196 L CB 0.994 42.496 42.059 -0.928 0.000 1.143 196 L HN 0.309 nan 8.230 nan 0.000 0.452 197 V N 6.677 126.404 119.914 -0.312 0.000 2.325 197 V HA 0.310 4.438 4.120 0.014 0.000 0.280 197 V C -0.270 175.721 176.094 -0.171 0.000 1.016 197 V CA -0.490 61.696 62.300 -0.190 0.000 0.818 197 V CB 1.562 33.300 31.823 -0.142 0.000 1.019 197 V HN 0.493 nan 8.190 nan 0.000 0.434 198 L N 4.222 125.386 121.223 -0.098 0.000 2.346 198 L HA 0.975 5.324 4.340 0.014 0.000 0.274 198 L C 0.628 177.535 176.870 0.062 0.000 1.007 198 L CA 0.358 55.190 54.840 -0.013 0.000 0.818 198 L CB 1.893 43.903 42.059 -0.082 0.000 1.284 198 L HN 0.592 nan 8.230 nan 0.000 0.424 199 G N 2.194 111.082 108.800 0.145 0.000 2.532 199 G HA2 0.619 4.587 3.960 0.014 0.000 0.291 199 G HA3 0.619 4.587 3.960 0.014 0.000 0.291 199 G C -0.739 174.320 174.900 0.265 0.000 1.349 199 G CA -0.370 44.832 45.100 0.171 0.000 1.038 199 G HN 0.976 nan 8.290 nan 0.000 0.518 200 A N -0.904 122.056 122.820 0.234 0.000 2.483 200 A HA 0.413 4.742 4.320 0.014 0.000 0.238 200 A C -0.231 177.572 177.584 0.364 0.000 1.070 200 A CA -0.337 51.861 52.037 0.268 0.000 0.770 200 A CB -0.041 19.061 19.000 0.169 0.000 1.008 200 A HN 0.722 nan 8.150 nan 0.000 0.497 201 F N 3.366 123.442 119.950 0.210 0.000 2.541 201 F HA 0.270 4.805 4.527 0.014 0.000 0.378 201 F C 0.990 176.760 175.800 -0.050 0.000 1.068 201 F CA 0.061 58.052 58.000 -0.015 0.000 1.199 201 F CB 0.538 39.546 39.000 0.014 0.000 1.091 201 F HN 0.232 nan 8.300 nan 0.000 0.555 202 V N 4.431 123.979 119.914 -0.610 0.000 2.374 202 V HA 0.064 4.193 4.120 0.014 0.000 0.241 202 V C 0.139 175.801 176.094 -0.720 0.000 1.034 202 V CA 1.521 63.548 62.300 -0.454 0.000 1.037 202 V CB -0.666 31.018 31.823 -0.231 0.000 0.682 202 V HN 0.853 nan 8.190 nan 0.000 0.463 203 E N -1.513 117.996 120.200 -1.151 0.000 2.427 203 E HA 0.556 4.915 4.350 0.014 0.000 0.279 203 E C -0.629 175.412 176.600 -0.932 0.000 1.120 203 E CA -0.444 55.407 56.400 -0.914 0.000 0.869 203 E CB 1.399 30.901 29.700 -0.331 0.000 1.393 203 E HN 0.422 nan 8.360 nan 0.000 0.443 204 G N -0.117 108.294 108.800 -0.649 0.000 2.282 204 G HA2 0.250 4.219 3.960 0.014 0.000 0.274 204 G HA3 0.250 4.219 3.960 0.014 0.000 0.274 204 G C 0.083 174.636 174.900 -0.579 0.000 1.718 204 G CA -0.172 44.265 45.100 -1.106 0.000 0.927 204 G HN 0.874 nan 8.290 nan 0.000 0.733 205 S N -0.025 115.239 115.700 -0.727 0.000 2.547 205 S HA 0.205 4.684 4.470 0.014 0.000 0.235 205 S C 2.100 176.626 174.600 -0.124 0.000 0.980 205 S CA 1.573 59.633 58.200 -0.234 0.000 0.941 205 S CB 0.360 63.516 63.200 -0.073 0.000 0.763 205 S HN 1.821 nan 8.310 nan 0.000 0.532 206 A N 1.113 123.829 122.820 -0.173 0.000 2.218 206 A HA 0.588 4.917 4.320 0.014 0.000 0.209 206 A C 1.393 179.094 177.584 0.195 0.000 1.168 206 A CA 0.327 52.331 52.037 -0.055 0.000 0.804 206 A CB -1.047 17.719 19.000 -0.391 0.000 0.834 206 A HN 1.410 nan 8.150 nan 0.000 0.482 207 G N -0.241 108.645 108.800 0.145 0.000 2.855 207 G HA2 -0.134 3.835 3.960 0.014 0.000 0.352 207 G HA3 -0.134 3.835 3.960 0.014 0.000 0.352 207 G C -0.627 174.286 174.900 0.020 0.000 1.415 207 G CA 0.008 45.163 45.100 0.092 0.000 0.871 207 G HN 0.556 nan 8.290 nan 0.000 0.543 208 D N -0.331 119.760 120.400 -0.515 0.000 2.396 208 D HA 0.577 5.226 4.640 0.014 0.000 0.225 208 D C 0.575 176.733 176.300 -0.237 0.000 1.121 208 D CA 0.094 53.744 54.000 -0.583 0.000 0.853 208 D CB 0.499 40.615 40.800 -1.141 0.000 1.043 208 D HN 0.370 nan 8.370 nan 0.000 0.500 209 S N 3.575 119.101 115.700 -0.289 0.000 2.751 209 S HA 0.181 4.660 4.470 0.014 0.000 0.247 209 S C 0.470 174.786 174.600 -0.473 0.000 1.103 209 S CA -0.399 57.384 58.200 -0.695 0.000 1.090 209 S CB 0.358 62.634 63.200 -1.540 0.000 0.928 209 S HN 0.489 nan 8.310 nan 0.000 0.502 210 L N 0.139 121.337 121.223 -0.041 0.000 2.885 210 L HA 0.289 4.637 4.340 0.014 0.000 0.251 210 L C 1.941 178.880 176.870 0.115 0.000 1.071 210 L CA 1.088 55.989 54.840 0.102 0.000 0.956 210 L CB -0.545 41.487 42.059 -0.045 0.000 1.483 210 L HN 0.174 nan 8.230 nan 0.000 0.525 211 T N 0.131 114.750 114.554 0.108 0.000 2.737 211 T HA -0.258 4.101 4.350 0.014 0.000 0.269 211 T C 1.629 176.393 174.700 0.107 0.000 1.040 211 T CA 2.239 64.405 62.100 0.109 0.000 1.142 211 T CB -0.536 68.427 68.868 0.158 0.000 0.861 211 T HN 0.332 nan 8.240 nan 0.000 0.456 212 F N 1.877 121.810 119.950 -0.028 0.000 2.147 212 F HA -0.250 4.286 4.527 0.015 0.000 0.301 212 F C 2.161 177.880 175.800 -0.135 0.000 1.084 212 F CA 1.600 59.535 58.000 -0.108 0.000 1.268 212 F CB -0.313 38.571 39.000 -0.194 0.000 1.009 212 F HN 0.350 nan 8.300 nan 0.000 0.486 213 H N -0.594 118.528 119.070 0.087 0.000 2.533 213 H HA 0.078 4.643 4.556 0.014 0.000 0.271 213 H C 0.335 175.607 175.328 -0.092 0.000 1.000 213 H CA -0.016 56.044 56.048 0.021 0.000 1.149 213 H CB -0.725 29.157 29.762 0.199 0.000 1.375 213 H HN 0.152 nan 8.280 nan 0.000 0.582 214 N N 1.939 120.619 118.700 -0.033 0.000 2.412 214 N HA -0.136 4.612 4.740 0.014 0.000 0.254 214 N C 0.721 176.192 175.510 -0.065 0.000 1.232 214 N CA 0.545 53.550 53.050 -0.074 0.000 0.880 214 N CB 0.198 38.656 38.487 -0.048 0.000 1.076 214 N HN 0.193 nan 8.380 nan 0.000 0.458 215 N N 0.203 118.862 118.700 -0.067 0.000 2.800 215 N HA -0.197 4.551 4.740 0.014 0.000 0.250 215 N C -1.307 174.218 175.510 0.024 0.000 1.078 215 N CA 0.682 53.716 53.050 -0.027 0.000 0.804 215 N CB -0.678 37.794 38.487 -0.024 0.000 1.135 215 N HN 0.574 nan 8.380 nan 0.000 0.565 216 Q N 0.187 120.026 119.800 0.066 0.000 2.230 216 Q HA 0.420 4.769 4.340 0.014 0.000 0.253 216 Q C -0.122 176.069 176.000 0.318 0.000 0.919 216 Q CA -0.236 55.677 55.803 0.184 0.000 0.908 216 Q CB 1.414 30.314 28.738 0.270 0.000 1.245 216 Q HN 0.269 nan 8.270 nan 0.000 0.437 217 S N 1.898 117.776 115.700 0.297 0.000 2.568 217 S HA 0.121 4.600 4.470 0.014 0.000 0.282 217 S C 0.075 174.970 174.600 0.492 0.000 1.338 217 S CA -0.288 58.138 58.200 0.378 0.000 1.045 217 S CB 0.159 63.516 63.200 0.260 0.000 0.873 217 S HN 0.430 nan 8.310 nan 0.000 0.516 218 F N 1.977 122.149 119.950 0.369 0.000 2.450 218 F HA 0.352 4.887 4.527 0.014 0.000 0.339 218 F C 0.620 176.595 175.800 0.291 0.000 1.146 218 F CA 0.353 58.386 58.000 0.055 0.000 1.267 218 F CB 0.594 39.534 39.000 -0.099 0.000 1.178 218 F HN 0.418 nan 8.300 nan 0.000 0.585 219 S N 1.705 117.239 115.700 -0.278 0.000 2.541 219 S HA 0.618 5.097 4.470 0.014 0.000 0.280 219 S C -0.627 173.883 174.600 -0.149 0.000 1.112 219 S CA -0.654 57.571 58.200 0.042 0.000 0.925 219 S CB 1.848 65.157 63.200 0.181 0.000 1.067 219 S HN 0.830 nan 8.310 nan 0.000 0.479 220 T N -1.187 113.451 114.554 0.141 0.000 2.888 220 T HA 0.465 4.823 4.350 0.014 0.000 0.288 220 T C 1.168 175.923 174.700 0.093 0.000 1.063 220 T CA -1.015 61.132 62.100 0.078 0.000 1.010 220 T CB 1.105 70.088 68.868 0.192 0.000 1.214 220 T HN 0.589 nan 8.240 nan 0.000 0.533 221 K N 0.691 121.108 120.400 0.029 0.000 2.059 221 K HA -0.213 4.115 4.320 0.014 0.000 0.212 221 K C 1.179 177.788 176.600 0.015 0.000 1.050 221 K CA 2.317 58.607 56.287 0.006 0.000 0.927 221 K CB -0.720 31.697 32.500 -0.139 0.000 0.714 221 K HN 0.731 nan 8.250 nan 0.000 0.447 222 D N -0.082 120.334 120.400 0.026 0.000 2.340 222 D HA -0.081 4.567 4.640 0.014 0.000 0.220 222 D C 0.159 176.460 176.300 0.002 0.000 1.039 222 D CA 0.338 54.350 54.000 0.020 0.000 0.866 222 D CB 0.134 40.954 40.800 0.033 0.000 0.913 222 D HN 0.365 nan 8.370 nan 0.000 0.523 223 Q N 0.819 120.631 119.800 0.021 0.000 2.533 223 Q HA 0.123 4.472 4.340 0.014 0.000 0.251 223 Q C -1.716 174.264 176.000 -0.033 0.000 0.966 223 Q CA -0.544 55.199 55.803 -0.100 0.000 0.714 223 Q CB 1.169 29.670 28.738 -0.395 0.000 1.284 223 Q HN -0.084 nan 8.270 nan 0.000 0.478 224 D N 2.742 123.125 120.400 -0.028 0.000 2.393 224 D HA 0.114 4.762 4.640 0.014 0.000 0.232 224 D C -0.290 176.020 176.300 0.017 0.000 1.192 224 D CA -0.004 54.007 54.000 0.019 0.000 0.882 224 D CB 0.617 41.424 40.800 0.012 0.000 1.038 224 D HN 0.436 nan 8.370 nan 0.000 0.499 225 N N 3.159 121.897 118.700 0.064 0.000 2.275 225 N HA 0.071 4.819 4.740 0.014 0.000 0.236 225 N C -0.364 175.219 175.510 0.122 0.000 1.154 225 N CA -0.329 52.765 53.050 0.074 0.000 0.866 225 N CB 0.562 39.103 38.487 0.090 0.000 1.093 225 N HN 0.549 nan 8.380 nan 0.000 0.515 226 D N -0.699 119.782 120.400 0.135 0.000 2.529 226 D HA 0.195 4.844 4.640 0.014 0.000 0.273 226 D C 0.694 177.070 176.300 0.127 0.000 1.197 226 D CA -0.546 53.561 54.000 0.178 0.000 1.070 226 D CB 0.822 41.761 40.800 0.233 0.000 1.134 226 D HN -0.107 nan 8.370 nan 0.000 0.590 227 L N -0.497 120.809 121.223 0.138 0.000 2.928 227 L HA 0.282 4.631 4.340 0.014 0.000 0.246 227 L C 0.561 177.486 176.870 0.092 0.000 1.239 227 L CA -0.375 54.523 54.840 0.096 0.000 1.035 227 L CB -0.790 41.317 42.059 0.080 0.000 1.360 227 L HN 0.374 nan 8.230 nan 0.000 0.529 228 N N 0.038 118.796 118.700 0.096 0.000 2.370 228 N HA 0.133 4.882 4.740 0.014 0.000 0.303 228 N C 1.081 176.622 175.510 0.052 0.000 1.103 228 N CA 0.101 53.199 53.050 0.081 0.000 0.848 228 N CB 2.140 40.687 38.487 0.099 0.000 1.235 228 N HN 0.051 nan 8.380 nan 0.000 0.496 229 T N -1.049 113.528 114.554 0.038 0.000 3.035 229 T HA 0.121 4.480 4.350 0.014 0.000 0.268 229 T C 1.070 175.778 174.700 0.013 0.000 1.109 229 T CA 0.496 62.610 62.100 0.022 0.000 1.119 229 T CB -0.126 68.751 68.868 0.016 0.000 0.900 229 T HN 0.455 nan 8.240 nan 0.000 0.503 230 G N 0.715 109.522 108.800 0.013 0.000 2.702 230 G HA2 0.449 4.418 3.960 0.014 0.000 0.254 230 G HA3 0.449 4.418 3.960 0.014 0.000 0.254 230 G C -0.867 174.029 174.900 -0.006 0.000 1.380 230 G CA -0.848 44.249 45.100 -0.006 0.000 1.042 230 G HN 0.287 nan 8.290 nan 0.000 0.557 231 N N -0.491 118.190 118.700 -0.032 0.000 2.621 231 N HA 0.142 4.891 4.740 0.014 0.000 0.237 231 N C 1.113 176.568 175.510 -0.093 0.000 0.997 231 N CA -0.564 52.464 53.050 -0.036 0.000 0.918 231 N CB 0.836 39.309 38.487 -0.023 0.000 1.122 231 N HN 0.269 nan 8.380 nan 0.000 0.510 232 c N 2.038 120.569 118.600 -0.114 0.000 2.413 232 c HA -0.101 4.477 4.570 0.014 0.000 0.277 232 c C 2.601 176.406 174.090 -0.475 0.000 1.265 232 c CA 1.216 57.396 56.329 -0.250 0.000 1.752 232 c CB -1.248 41.035 42.510 -0.378 0.000 1.998 232 c HN 0.835 nan 8.230 nan 0.000 0.489 233 A N 0.111 122.698 122.820 -0.389 0.000 1.933 233 A HA -0.086 4.242 4.320 0.014 0.000 0.218 233 A C 2.256 179.889 177.584 0.082 0.000 1.175 233 A CA 2.098 54.081 52.037 -0.090 0.000 0.628 233 A CB -0.550 18.526 19.000 0.127 0.000 0.814 233 A HN 0.400 nan 8.150 nan 0.000 0.444 234 V N -0.500 119.429 119.914 0.025 0.000 2.488 234 V HA -0.199 3.930 4.120 0.014 0.000 0.246 234 V C 2.529 178.525 176.094 -0.163 0.000 1.046 234 V CA 1.877 64.204 62.300 0.045 0.000 1.053 234 V CB -0.591 31.253 31.823 0.035 0.000 0.679 234 V HN 0.556 nan 8.190 nan 0.000 0.458 235 M N -1.055 118.359 119.600 -0.310 0.000 2.296 235 M HA -0.028 4.461 4.480 0.014 0.000 0.265 235 M C 1.099 176.846 176.300 -0.921 0.000 1.064 235 M CA 1.944 56.859 55.300 -0.641 0.000 1.109 235 M CB -0.033 32.075 32.600 -0.821 0.000 1.396 235 M HN 0.348 nan 8.290 nan 0.000 0.430 236 F N -0.747 119.132 119.950 -0.119 0.000 2.724 236 F HA 0.238 4.773 4.527 0.013 0.000 0.310 236 F C 0.119 175.868 175.800 -0.085 0.000 1.107 236 F CA -0.714 57.238 58.000 -0.079 0.000 1.218 236 F CB -0.229 38.779 39.000 0.013 0.000 1.042 236 F HN -0.015 nan 8.300 nan 0.000 0.540 237 Q N 0.889 120.649 119.800 -0.067 0.000 2.431 237 Q HA -0.115 4.233 4.340 0.014 0.000 0.344 237 Q C 0.459 176.533 176.000 0.123 0.000 1.384 237 Q CA 1.028 56.698 55.803 -0.221 0.000 0.984 237 Q CB -1.499 26.961 28.738 -0.464 0.000 1.204 237 Q HN 0.647 nan 8.270 nan 0.000 0.392 238 G N -1.422 107.578 108.800 0.332 0.000 2.947 238 G HA2 0.922 4.890 3.960 0.014 0.000 0.293 238 G HA3 0.922 4.890 3.960 0.014 0.000 0.293 238 G C -1.641 173.439 174.900 0.299 0.000 1.243 238 G CA -0.250 45.053 45.100 0.338 0.000 0.802 238 G HN 0.732 nan 8.290 nan 0.000 0.560 239 A N -1.164 121.674 122.820 0.030 0.000 2.513 239 A HA 0.743 5.072 4.320 0.014 0.000 0.296 239 A C -1.517 175.582 177.584 -0.808 0.000 1.052 239 A CA -0.344 51.408 52.037 -0.476 0.000 0.714 239 A CB 0.901 19.274 19.000 -1.044 0.000 1.279 239 A HN 1.180 nan 8.150 nan 0.000 0.397 240 W N 1.986 122.219 121.300 -1.778 0.000 2.791 240 W HA 0.311 4.981 4.660 0.016 0.000 0.419 240 W C -1.292 174.394 176.519 -1.388 0.000 1.082 240 W CA -0.662 55.687 57.345 -1.660 0.000 1.154 240 W CB 0.775 29.292 29.460 -1.572 0.000 1.472 240 W HN 0.739 nan 8.180 nan 0.000 0.584 241 W N 3.701 124.585 121.300 -0.693 0.000 2.136 241 W HA 0.166 4.835 4.660 0.014 0.000 0.436 241 W C -0.648 175.954 176.519 0.139 0.000 0.624 241 W CA -0.369 56.849 57.345 -0.212 0.000 2.276 241 W CB -1.118 28.230 29.460 -0.187 0.000 1.277 241 W HN 0.028 nan 8.180 nan 0.000 0.595 242 Y N 1.455 121.989 120.300 0.390 0.000 2.712 242 Y HA -0.095 4.463 4.550 0.014 0.000 0.333 242 Y C 1.414 177.546 175.900 0.386 0.000 1.225 242 Y CA 0.847 59.242 58.100 0.492 0.000 1.499 242 Y CB 0.833 39.489 38.460 0.327 0.000 1.288 242 Y HN 0.078 nan 8.280 nan 0.000 0.575 243 K N 1.161 121.882 120.400 0.536 0.000 3.533 243 K HA 0.140 4.469 4.320 0.014 0.000 0.215 243 K C 0.019 176.783 176.600 0.273 0.000 1.143 243 K CA -0.156 56.291 56.287 0.267 0.000 1.479 243 K CB 0.183 32.681 32.500 -0.002 0.000 2.075 243 K HN 0.342 nan 8.250 nan 0.000 0.476 244 N N 0.255 119.120 118.700 0.275 0.000 2.703 244 N HA 0.191 4.940 4.740 0.014 0.000 0.283 244 N C -0.702 174.958 175.510 0.249 0.000 1.851 244 N CA -0.136 53.057 53.050 0.238 0.000 0.826 244 N CB 0.136 38.720 38.487 0.162 0.000 1.239 244 N HN 0.254 nan 8.380 nan 0.000 0.495 245 c N -0.533 118.206 118.600 0.232 0.000 2.403 245 c HA 0.378 4.956 4.570 0.014 0.000 0.380 245 c C 0.293 174.728 174.090 0.575 0.000 1.490 245 c CA 0.409 56.943 56.329 0.342 0.000 2.457 245 c CB -0.538 42.142 42.510 0.282 0.000 2.341 245 c HN 0.791 nan 8.230 nan 0.000 0.626 246 H N -2.509 116.712 119.070 0.252 0.000 3.017 246 H HA 0.498 5.063 4.556 0.014 0.000 0.346 246 H C -0.284 175.078 175.328 0.057 0.000 1.286 246 H CA -0.133 56.152 56.048 0.394 0.000 1.120 246 H CB 0.933 30.943 29.762 0.413 0.000 1.860 246 H HN -0.223 nan 8.280 nan 0.000 0.542 247 T N 0.338 115.122 114.554 0.383 0.000 2.958 247 T HA 0.247 4.605 4.350 0.014 0.000 0.256 247 T C -0.183 174.571 174.700 0.090 0.000 0.983 247 T CA 0.578 62.689 62.100 0.020 0.000 0.924 247 T CB 0.018 68.615 68.868 -0.451 0.000 1.136 247 T HN 0.794 nan 8.240 nan 0.000 0.506 248 S N 1.275 117.118 115.700 0.238 0.000 2.570 248 S HA 0.742 5.221 4.470 0.014 0.000 0.286 248 S C -0.869 173.224 174.600 -0.845 0.000 1.099 248 S CA -0.828 57.255 58.200 -0.195 0.000 0.913 248 S CB 2.167 65.233 63.200 -0.223 0.000 1.085 248 S HN 0.051 nan 8.310 nan 0.000 0.480 249 N N 0.568 118.672 118.700 -0.992 0.000 2.605 249 N HA 0.242 4.990 4.740 0.014 0.000 0.265 249 N C -0.264 174.742 175.510 -0.840 0.000 1.625 249 N CA -0.171 52.106 53.050 -1.287 0.000 0.862 249 N CB -0.028 37.804 38.487 -1.093 0.000 1.415 249 N HN 0.449 nan 8.380 nan 0.000 0.513 250 L N 0.121 120.759 121.223 -0.975 0.000 2.362 250 L HA 0.160 4.508 4.340 0.014 0.000 0.219 250 L C 0.958 177.738 176.870 -0.151 0.000 1.134 250 L CA 1.055 55.710 54.840 -0.309 0.000 0.807 250 L CB -0.424 41.648 42.059 0.021 0.000 0.927 250 L HN 0.371 nan 8.230 nan 0.000 0.447 251 N N -0.290 118.332 118.700 -0.130 0.000 2.295 251 N HA 0.125 4.874 4.740 0.014 0.000 0.221 251 N C 0.855 176.433 175.510 0.114 0.000 1.129 251 N CA 0.305 53.445 53.050 0.150 0.000 0.836 251 N CB 0.232 38.974 38.487 0.425 0.000 1.040 251 N HN 0.223 nan 8.380 nan 0.000 0.494 252 G N -0.105 108.662 108.800 -0.054 0.000 2.553 252 G HA2 0.221 4.190 3.960 0.014 0.000 0.278 252 G HA3 0.221 4.190 3.960 0.014 0.000 0.278 252 G C 0.280 175.193 174.900 0.021 0.000 1.349 252 G CA -0.526 44.566 45.100 -0.013 0.000 1.037 252 G HN 0.103 nan 8.290 nan 0.000 0.508 253 R N -1.236 119.259 120.500 -0.008 0.000 2.594 253 R HA 0.033 4.381 4.340 0.014 0.000 0.272 253 R C -0.890 175.415 176.300 0.008 0.000 1.074 253 R CA -0.239 55.869 56.100 0.013 0.000 1.105 253 R CB 0.705 30.972 30.300 -0.054 0.000 1.008 253 R HN 0.526 nan 8.270 nan 0.000 0.472 254 Y N 3.640 123.921 120.300 -0.032 0.000 2.568 254 Y HA 0.058 4.615 4.550 0.010 0.000 0.338 254 Y C 0.874 176.752 175.900 -0.036 0.000 1.245 254 Y CA 0.123 58.213 58.100 -0.016 0.000 1.667 254 Y CB -0.185 38.290 38.460 0.024 0.000 1.568 254 Y HN 0.508 nan 8.280 nan 0.000 0.471 255 L N 3.319 124.424 121.223 -0.197 0.000 2.558 255 L HA 0.130 4.479 4.340 0.014 0.000 0.225 255 L C 0.549 177.283 176.870 -0.228 0.000 1.128 255 L CA 0.173 54.886 54.840 -0.212 0.000 0.868 255 L CB -0.179 41.626 42.059 -0.424 0.000 1.006 255 L HN 0.509 nan 8.230 nan 0.000 0.454 256 R N 0.731 121.029 120.500 -0.337 0.000 2.958 256 R HA -0.122 4.226 4.340 0.014 0.000 0.277 256 R C 0.510 176.354 176.300 -0.761 0.000 0.940 256 R CA 0.227 56.004 56.100 -0.538 0.000 0.664 256 R CB -1.960 28.100 30.300 -0.400 0.000 1.551 256 R HN 0.598 nan 8.270 nan 0.000 0.455 257 G N -0.436 107.897 108.800 -0.779 0.000 2.482 257 G HA2 -0.310 3.659 3.960 0.014 0.000 0.214 257 G HA3 -0.310 3.659 3.960 0.014 0.000 0.214 257 G C -0.062 174.322 174.900 -0.860 0.000 1.271 257 G CA -0.178 44.294 45.100 -1.047 0.000 0.944 257 G HN 0.964 nan 8.290 nan 0.000 0.568 258 T N -0.961 113.327 114.554 -0.442 0.000 2.916 258 T HA 0.549 4.907 4.350 0.014 0.000 0.303 258 T C 0.089 174.707 174.700 -0.137 0.000 1.025 258 T CA 1.023 63.006 62.100 -0.196 0.000 1.142 258 T CB 0.843 69.698 68.868 -0.022 0.000 0.947 258 T HN 2.007 nan 8.240 nan 0.000 0.544 259 H N -0.160 118.857 119.070 -0.089 0.000 2.856 259 H HA 0.638 5.202 4.556 0.013 0.000 0.355 259 H C 0.990 176.319 175.328 0.002 0.000 1.079 259 H CA -0.838 55.173 56.048 -0.062 0.000 1.240 259 H CB 1.136 30.849 29.762 -0.082 0.000 1.701 259 H HN 0.590 nan 8.280 nan 0.000 0.527 260 G N 1.752 110.613 108.800 0.101 0.000 2.422 260 G HA2 -0.194 3.775 3.960 0.014 0.000 0.218 260 G HA3 -0.194 3.775 3.960 0.014 0.000 0.218 260 G C 0.456 175.453 174.900 0.162 0.000 1.146 260 G CA 0.511 45.663 45.100 0.087 0.000 0.769 260 G HN 0.884 nan 8.290 nan 0.000 0.547 261 S N -0.053 115.780 115.700 0.222 0.000 2.552 261 S HA 0.230 4.708 4.470 0.014 0.000 0.289 261 S C -0.222 174.599 174.600 0.369 0.000 1.304 261 S CA -0.815 57.526 58.200 0.235 0.000 1.063 261 S CB 0.640 63.920 63.200 0.135 0.000 0.848 261 S HN 0.235 nan 8.310 nan 0.000 0.499 262 F N 4.145 124.187 119.950 0.153 0.000 2.466 262 F HA 0.460 4.995 4.527 0.014 0.000 0.363 262 F C 1.102 177.060 175.800 0.264 0.000 1.109 262 F CA -0.131 57.963 58.000 0.157 0.000 1.161 262 F CB -0.462 38.580 39.000 0.070 0.000 1.117 262 F HN 1.195 nan 8.300 nan 0.000 0.539 263 A N 4.153 126.830 122.820 -0.238 0.000 2.861 263 A HA -0.337 3.992 4.320 0.014 0.000 0.261 263 A C 1.068 178.737 177.584 0.141 0.000 1.351 263 A CA 1.345 53.200 52.037 -0.303 0.000 0.904 263 A CB -2.703 15.433 19.000 -1.441 0.000 1.076 263 A HN 0.962 nan 8.150 nan 0.000 0.729 264 N N -0.013 118.784 118.700 0.160 0.000 2.214 264 N HA 0.353 5.102 4.740 0.014 0.000 0.214 264 N C 0.610 176.066 175.510 -0.090 0.000 1.132 264 N CA 0.892 53.999 53.050 0.095 0.000 0.856 264 N CB -0.207 38.303 38.487 0.038 0.000 1.020 264 N HN 0.817 nan 8.380 nan 0.000 0.509 265 G N 0.270 108.986 108.800 -0.141 0.000 2.671 265 G HA2 0.546 4.515 3.960 0.014 0.000 0.275 265 G HA3 0.546 4.515 3.960 0.014 0.000 0.275 265 G C -0.354 174.509 174.900 -0.061 0.000 1.368 265 G CA -0.913 44.065 45.100 -0.203 0.000 1.044 265 G HN 0.186 nan 8.290 nan 0.000 0.543 266 I N 2.319 122.865 120.570 -0.040 0.000 2.349 266 I HA 0.114 4.292 4.170 0.014 0.000 0.302 266 I C -0.423 175.806 176.117 0.186 0.000 1.180 266 I CA -0.214 61.094 61.300 0.014 0.000 1.405 266 I CB -0.634 37.369 38.000 0.006 0.000 1.474 266 I HN 0.126 nan 8.210 nan 0.000 0.632 267 N N 5.464 124.246 118.700 0.136 0.000 2.319 267 N HA 0.395 5.144 4.740 0.014 0.000 0.305 267 N C -1.360 174.336 175.510 0.309 0.000 1.103 267 N CA -0.518 52.682 53.050 0.249 0.000 0.815 267 N CB 2.719 41.334 38.487 0.214 0.000 1.288 267 N HN 0.509 nan 8.380 nan 0.000 0.493 268 W N 3.107 124.499 121.300 0.153 0.000 2.728 268 W HA 0.196 4.865 4.660 0.014 0.000 0.324 268 W C 0.768 177.269 176.519 -0.030 0.000 1.012 268 W CA -0.565 56.833 57.345 0.088 0.000 1.279 268 W CB 1.139 30.691 29.460 0.153 0.000 1.289 268 W HN 0.692 nan 8.180 nan 0.000 0.418 269 K N 1.897 122.101 120.400 -0.327 0.000 2.044 269 K HA -0.215 4.114 4.320 0.014 0.000 0.210 269 K C 1.718 178.164 176.600 -0.256 0.000 1.049 269 K CA 2.654 58.630 56.287 -0.519 0.000 0.927 269 K CB -0.109 31.903 32.500 -0.813 0.000 0.713 269 K HN 0.370 nan 8.250 nan 0.000 0.443 270 S N -0.920 114.676 115.700 -0.174 0.000 2.522 270 S HA 0.041 4.519 4.470 0.014 0.000 0.227 270 S C 1.581 176.273 174.600 0.152 0.000 0.986 270 S CA 0.329 58.514 58.200 -0.024 0.000 0.929 270 S CB 0.182 63.357 63.200 -0.043 0.000 0.769 270 S HN 0.469 nan 8.310 nan 0.000 0.529 271 G N 2.118 111.138 108.800 0.366 0.000 2.542 271 G HA2 0.163 4.131 3.960 0.014 0.000 0.211 271 G HA3 0.163 4.131 3.960 0.014 0.000 0.211 271 G C 1.134 176.120 174.900 0.144 0.000 1.702 271 G CA -0.204 45.091 45.100 0.325 0.000 0.935 271 G HN 0.319 nan 8.290 nan 0.000 0.509 272 K N 0.847 121.324 120.400 0.127 0.000 2.367 272 K HA 0.296 4.625 4.320 0.014 0.000 0.194 272 K C 1.057 177.615 176.600 -0.070 0.000 1.027 272 K CA 0.697 56.902 56.287 -0.136 0.000 1.075 272 K CB 0.801 32.986 32.500 -0.525 0.000 0.845 272 K HN 0.707 nan 8.250 nan 0.000 0.529 273 G N 0.741 109.530 108.800 -0.018 0.000 2.610 273 G HA2 -0.268 3.700 3.960 0.014 0.000 0.304 273 G HA3 -0.268 3.700 3.960 0.014 0.000 0.304 273 G C -0.180 174.687 174.900 -0.055 0.000 1.309 273 G CA -0.591 44.451 45.100 -0.096 0.000 0.906 273 G HN 0.055 nan 8.290 nan 0.000 0.521 274 Y N 1.098 121.398 120.300 -0.001 0.000 2.529 274 Y HA 0.233 4.791 4.550 0.014 0.000 0.290 274 Y C 2.257 178.111 175.900 -0.078 0.000 1.177 274 Y CA 0.930 58.999 58.100 -0.053 0.000 1.305 274 Y CB 0.367 38.784 38.460 -0.072 0.000 1.047 274 Y HN 0.414 nan 8.280 nan 0.000 0.522 275 N N -1.212 117.472 118.700 -0.027 0.000 2.365 275 N HA 0.016 4.765 4.740 0.014 0.000 0.257 275 N C -1.326 173.829 175.510 -0.592 0.000 1.287 275 N CA 0.111 52.899 53.050 -0.436 0.000 0.882 275 N CB 0.636 39.023 38.487 -0.167 0.000 1.250 275 N HN 0.178 nan 8.380 nan 0.000 0.507 276 Y N 0.813 120.863 120.300 -0.416 0.000 2.354 276 Y HA 0.289 4.846 4.550 0.012 0.000 0.330 276 Y C -0.802 175.027 175.900 -0.117 0.000 1.011 276 Y CA -0.682 57.253 58.100 -0.275 0.000 1.099 276 Y CB 1.471 39.761 38.460 -0.283 0.000 1.179 276 Y HN -0.198 nan 8.280 nan 0.000 0.442 277 S N 5.995 121.513 115.700 -0.303 0.000 2.422 277 S HA 0.418 4.897 4.470 0.014 0.000 0.308 277 S C -0.942 173.528 174.600 -0.216 0.000 1.097 277 S CA -0.333 57.788 58.200 -0.132 0.000 1.099 277 S CB 0.023 63.139 63.200 -0.141 0.000 0.976 277 S HN 0.581 nan 8.310 nan 0.000 0.471 278 Y N 3.285 123.585 120.300 -0.000 0.000 2.511 278 Y HA 0.130 4.689 4.550 0.015 0.000 0.347 278 Y C 1.736 177.488 175.900 -0.247 0.000 1.257 278 Y CA 0.300 58.405 58.100 0.008 0.000 1.469 278 Y CB 0.571 39.012 38.460 -0.032 0.000 1.353 278 Y HN 0.688 nan 8.280 nan 0.000 0.617 279 K N 0.355 120.548 120.400 -0.345 0.000 2.062 279 K HA 0.060 4.389 4.320 0.014 0.000 0.205 279 K C -0.505 175.982 176.600 -0.188 0.000 1.051 279 K CA 0.956 56.796 56.287 -0.745 0.000 0.941 279 K CB 0.136 31.887 32.500 -1.249 0.000 0.719 279 K HN 0.418 nan 8.250 nan 0.000 0.440 280 V N 0.289 120.106 119.914 -0.162 0.000 2.735 280 V HA 0.316 4.444 4.120 0.014 0.000 0.310 280 V C -0.949 175.047 176.094 -0.163 0.000 1.061 280 V CA -0.937 61.290 62.300 -0.120 0.000 0.913 280 V CB 1.667 33.385 31.823 -0.174 0.000 1.005 280 V HN 0.186 nan 8.190 nan 0.000 0.428 281 S N 3.128 118.735 115.700 -0.155 0.000 2.547 281 S HA 0.707 5.186 4.470 0.014 0.000 0.281 281 S C -1.245 173.226 174.600 -0.215 0.000 1.118 281 S CA -0.531 57.539 58.200 -0.216 0.000 0.947 281 S CB 1.677 64.779 63.200 -0.162 0.000 1.053 281 S HN 0.815 nan 8.310 nan 0.000 0.482 282 E N 3.259 123.303 120.200 -0.259 0.000 2.290 282 E HA 0.394 4.753 4.350 0.014 0.000 0.274 282 E C -1.247 175.136 176.600 -0.362 0.000 0.889 282 E CA -0.444 55.779 56.400 -0.295 0.000 0.760 282 E CB 2.151 31.696 29.700 -0.259 0.000 1.206 282 E HN 0.639 nan 8.360 nan 0.000 0.419 283 M N 3.547 122.844 119.600 -0.505 0.000 2.243 283 M HA 0.433 4.922 4.480 0.014 0.000 0.324 283 M C -0.620 175.133 176.300 -0.912 0.000 1.031 283 M CA -0.617 54.255 55.300 -0.713 0.000 0.949 283 M CB 1.512 33.576 32.600 -0.893 0.000 1.615 283 M HN 0.307 nan 8.290 nan 0.000 0.430 284 K N 1.684 121.775 120.400 -0.515 0.000 2.508 284 K HA 0.854 5.183 4.320 0.014 0.000 0.260 284 K C -1.259 175.459 176.600 0.197 0.000 0.949 284 K CA -1.018 55.176 56.287 -0.156 0.000 0.834 284 K CB 2.313 34.731 32.500 -0.137 0.000 1.365 284 K HN 0.535 nan 8.250 nan 0.000 0.437 285 V N -1.700 118.469 119.914 0.425 0.000 2.914 285 V HA 0.774 4.902 4.120 0.014 0.000 0.314 285 V C -0.798 175.526 176.094 0.383 0.000 1.084 285 V CA -0.973 61.609 62.300 0.470 0.000 0.963 285 V CB 1.795 33.851 31.823 0.389 0.000 1.025 285 V HN 0.982 nan 8.190 nan 0.000 0.432 286 R N 2.415 123.022 120.500 0.178 0.000 2.604 286 R HA 0.552 4.901 4.340 0.014 0.000 0.270 286 R C -3.150 173.081 176.300 -0.115 0.000 1.052 286 R CA -1.842 54.145 56.100 -0.187 0.000 0.902 286 R CB 2.872 32.643 30.300 -0.881 0.000 1.233 286 R HN 0.606 nan 8.270 nan 0.000 0.455 287 P HA -0.037 nan 4.420 nan 0.000 0.260 287 P C -0.713 176.535 177.300 -0.085 0.000 1.172 287 P CA 0.397 63.453 63.100 -0.074 0.000 0.760 287 P CB 0.759 32.408 31.700 -0.085 0.000 0.773 288 A N 0.000 122.803 122.820 -0.029 0.000 2.254 288 A HA 0.000 4.329 4.320 0.014 0.000 0.244 288 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 288 A CB 0.000 19.017 19.000 0.028 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486