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 2j1g_1_B 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 0.000 176.927 177.300 -0.621 0.000 1.155 72 P CA 0.000 62.939 63.100 -0.269 0.000 0.800 72 P CB 0.000 31.602 31.700 -0.163 0.000 0.726 73 C N 0.720 119.608 119.300 -0.686 0.000 2.422 73 C HA 0.045 4.505 4.460 0.001 0.000 0.279 73 C C 2.435 177.203 174.990 -0.370 0.000 1.305 73 C CA 0.773 59.341 59.018 -0.750 0.000 1.757 73 C CB -1.521 26.009 27.740 -0.349 0.000 1.962 73 C HN 0.285 nan 8.230 nan 0.000 0.499 74 L N 0.846 121.924 121.223 -0.241 0.000 2.079 74 L HA -0.111 4.230 4.340 0.001 0.000 0.210 74 L C 2.639 179.432 176.870 -0.129 0.000 1.081 74 L CA 2.326 57.079 54.840 -0.144 0.000 0.752 74 L CB -0.681 41.316 42.059 -0.104 0.000 0.896 74 L HN 0.604 nan 8.230 nan 0.000 0.433 75 T N -4.579 109.883 114.554 -0.154 0.000 3.003 75 T HA 0.237 4.587 4.350 0.001 0.000 0.261 75 T C 0.903 175.545 174.700 -0.097 0.000 1.003 75 T CA 0.153 62.192 62.100 -0.102 0.000 0.917 75 T CB 0.085 68.909 68.868 -0.073 0.000 1.084 75 T HN 0.187 nan 8.240 nan 0.000 0.522 76 G N 3.127 111.819 108.800 -0.180 0.000 2.572 76 G HA2 0.548 4.508 3.960 0.001 0.000 0.261 76 G HA3 0.548 4.508 3.960 0.001 0.000 0.261 76 G C -2.596 172.336 174.900 0.053 0.000 1.197 76 G CA -1.382 43.681 45.100 -0.061 0.000 0.870 76 G HN 0.198 nan 8.290 nan 0.000 0.548 77 P HA 0.249 nan 4.420 nan 0.000 0.275 77 P C -0.100 177.266 177.300 0.110 0.000 1.227 77 P CA -0.452 62.681 63.100 0.055 0.000 0.781 77 P CB 1.629 33.313 31.700 -0.027 0.000 0.906 78 R N 0.492 121.018 120.500 0.042 0.000 2.308 78 R HA 0.184 4.524 4.340 0.001 0.000 0.202 78 R C 1.009 177.305 176.300 -0.006 0.000 0.898 78 R CA 0.553 56.679 56.100 0.043 0.000 1.046 78 R CB -0.479 29.836 30.300 0.024 0.000 1.026 78 R HN 0.649 nan 8.270 nan 0.000 0.512 79 T N -4.832 109.699 114.554 -0.039 0.000 2.787 79 T HA 0.206 4.557 4.350 0.001 0.000 0.297 79 T C 0.977 175.617 174.700 -0.100 0.000 1.221 79 T CA -0.744 61.319 62.100 -0.062 0.000 1.006 79 T CB 1.502 70.329 68.868 -0.069 0.000 1.328 79 T HN -0.037 nan 8.240 nan 0.000 0.509 80 c N 0.509 119.045 118.600 -0.107 0.000 2.432 80 c HA 0.092 4.662 4.570 0.001 0.000 0.280 80 c C 2.654 176.642 174.090 -0.170 0.000 1.353 80 c CA 0.934 57.173 56.329 -0.151 0.000 1.766 80 c CB -1.181 41.266 42.510 -0.105 0.000 1.924 80 c HN 1.060 nan 8.230 nan 0.000 0.509 81 K N 1.873 122.179 120.400 -0.156 0.000 2.057 81 K HA -0.129 4.191 4.320 0.001 0.000 0.207 81 K C 1.377 177.893 176.600 -0.139 0.000 1.049 81 K CA 1.892 58.080 56.287 -0.165 0.000 0.931 81 K CB -0.578 31.817 32.500 -0.175 0.000 0.714 81 K HN 0.352 nan 8.250 nan 0.000 0.440 82 D N 0.360 120.687 120.400 -0.122 0.000 2.123 82 D HA -0.170 4.470 4.640 0.001 0.000 0.196 82 D C 1.923 178.145 176.300 -0.129 0.000 0.992 82 D CA 1.268 55.206 54.000 -0.104 0.000 0.833 82 D CB -0.174 40.579 40.800 -0.078 0.000 0.954 82 D HN 0.219 nan 8.370 nan 0.000 0.455 83 L N -0.033 121.072 121.223 -0.198 0.000 2.046 83 L HA -0.151 4.190 4.340 0.001 0.000 0.208 83 L C 2.384 179.136 176.870 -0.196 0.000 1.077 83 L CA 0.434 55.098 54.840 -0.292 0.000 0.747 83 L CB -0.335 41.384 42.059 -0.567 0.000 0.896 83 L HN 0.071 nan 8.230 nan 0.000 0.432 84 L N -0.010 121.088 121.223 -0.210 0.000 2.042 84 L HA -0.262 4.079 4.340 0.001 0.000 0.210 84 L C 1.995 178.736 176.870 -0.216 0.000 1.076 84 L CA 1.940 56.651 54.840 -0.215 0.000 0.749 84 L CB -0.702 41.276 42.059 -0.136 0.000 0.893 84 L HN 0.231 nan 8.230 nan 0.000 0.432 85 D N -0.486 119.832 120.400 -0.137 0.000 2.218 85 D HA -0.145 4.496 4.640 0.001 0.000 0.204 85 D C 2.100 178.341 176.300 -0.098 0.000 0.976 85 D CA 1.050 54.993 54.000 -0.095 0.000 0.853 85 D CB -0.103 40.655 40.800 -0.070 0.000 0.939 85 D HN 0.433 nan 8.370 nan 0.000 0.481 86 R N -0.647 119.798 120.500 -0.091 0.000 2.310 86 R HA 0.238 4.579 4.340 0.001 0.000 0.202 86 R C 1.057 177.268 176.300 -0.149 0.000 0.933 86 R CA 0.545 56.615 56.100 -0.050 0.000 1.054 86 R CB 0.563 30.893 30.300 0.049 0.000 0.985 86 R HN 0.133 nan 8.270 nan 0.000 0.489 87 G N 0.866 109.447 108.800 -0.365 0.000 2.138 87 G HA2 -0.208 3.753 3.960 0.001 0.000 0.193 87 G HA3 -0.208 3.753 3.960 0.001 0.000 0.193 87 G C -0.742 173.627 174.900 -0.886 0.000 0.998 87 G CA -0.583 44.086 45.100 -0.717 0.000 0.668 87 G HN 0.404 nan 8.290 nan 0.000 0.516 88 H N -0.283 118.406 119.070 -0.635 0.000 2.820 88 H HA 0.562 5.119 4.556 0.001 0.000 0.278 88 H C 0.579 175.660 175.328 -0.411 0.000 1.142 88 H CA -0.470 55.346 56.048 -0.386 0.000 1.346 88 H CB 0.335 29.910 29.762 -0.310 0.000 1.438 88 H HN 0.151 nan 8.280 nan 0.000 0.473 89 F N 1.244 121.233 119.950 0.066 0.000 2.717 89 F HA 0.154 4.681 4.527 0.000 0.000 0.295 89 F C 0.036 175.869 175.800 0.055 0.000 1.117 89 F CA -0.170 57.853 58.000 0.039 0.000 1.361 89 F CB 0.385 39.391 39.000 0.010 0.000 1.112 89 F HN 0.325 nan 8.300 nan 0.000 0.594 90 L N 0.064 121.426 121.223 0.230 0.000 2.312 90 L HA 0.322 4.663 4.340 0.001 0.000 0.281 90 L C 0.677 177.651 176.870 0.175 0.000 1.070 90 L CA -0.457 54.489 54.840 0.177 0.000 0.805 90 L CB 1.031 43.181 42.059 0.152 0.000 1.174 90 L HN -0.171 nan 8.230 nan 0.000 0.434 91 S N 1.347 117.119 115.700 0.121 0.000 2.566 91 S HA 0.649 5.119 4.470 0.001 0.000 0.280 91 S C 0.408 175.060 174.600 0.086 0.000 1.343 91 S CA 0.292 58.545 58.200 0.089 0.000 1.036 91 S CB 0.653 63.877 63.200 0.040 0.000 0.866 91 S HN 1.004 nan 8.310 nan 0.000 0.526 92 G N 0.596 109.415 108.800 0.030 0.000 2.337 92 G HA2 0.282 4.242 3.960 0.001 0.000 0.298 92 G HA3 0.282 4.242 3.960 0.001 0.000 0.298 92 G C -2.195 172.586 174.900 -0.199 0.000 1.335 92 G CA -1.170 43.891 45.100 -0.066 0.000 0.875 92 G HN 0.569 nan 8.290 nan 0.000 0.579 93 W N 0.649 121.838 121.300 -0.185 0.000 2.311 93 W HA 0.690 5.350 4.660 0.001 0.000 0.310 93 W C 0.309 176.605 176.519 -0.371 0.000 1.274 93 W CA 0.272 57.501 57.345 -0.193 0.000 1.215 93 W CB 0.898 30.250 29.460 -0.180 0.000 1.227 93 W HN 0.571 nan 8.180 nan 0.000 0.523 94 H N -0.118 118.993 119.070 0.068 0.000 2.895 94 H HA 0.339 4.895 4.556 0.001 0.000 0.373 94 H C -0.208 175.093 175.328 -0.046 0.000 1.174 94 H CA -1.012 55.023 56.048 -0.021 0.000 1.144 94 H CB 1.942 31.629 29.762 -0.125 0.000 1.793 94 H HN 0.195 nan 8.280 nan 0.000 0.551 95 T N 2.710 117.284 114.554 0.033 0.000 2.817 95 T HA 0.514 4.864 4.350 0.001 0.000 0.293 95 T C 0.090 174.676 174.700 -0.190 0.000 0.964 95 T CA -0.616 61.419 62.100 -0.108 0.000 1.085 95 T CB -0.277 68.489 68.868 -0.170 0.000 0.921 95 T HN 0.524 nan 8.240 nan 0.000 0.502 96 I N 1.822 122.234 120.570 -0.262 0.000 3.023 96 I HA 0.668 4.839 4.170 0.001 0.000 0.312 96 I C -1.561 174.270 176.117 -0.476 0.000 1.056 96 I CA -1.699 59.459 61.300 -0.237 0.000 1.033 96 I CB 1.857 39.798 38.000 -0.098 0.000 1.233 96 I HN 0.494 nan 8.210 nan 0.000 0.462 97 Y N 2.839 123.123 120.300 -0.026 0.000 2.334 97 Y HA 0.562 5.112 4.550 0.001 0.000 0.336 97 Y C 0.049 175.934 175.900 -0.025 0.000 0.960 97 Y CA -0.611 57.476 58.100 -0.022 0.000 1.164 97 Y CB 1.455 39.902 38.460 -0.022 0.000 1.155 97 Y HN 0.375 nan 8.280 nan 0.000 0.478 98 L N 5.332 126.592 121.223 0.061 0.000 2.476 98 L HA 0.108 4.449 4.340 0.001 0.000 0.264 98 L C -1.229 175.664 176.870 0.039 0.000 1.224 98 L CA -1.468 53.387 54.840 0.025 0.000 0.821 98 L CB 0.365 42.423 42.059 -0.001 0.000 1.101 98 L HN 0.428 nan 8.230 nan 0.000 0.488 99 P HA -0.180 nan 4.420 nan 0.000 0.220 99 P C 0.315 177.623 177.300 0.014 0.000 1.144 99 P CA 1.210 64.312 63.100 0.003 0.000 0.800 99 P CB -0.032 31.654 31.700 -0.022 0.000 0.772 100 D N -2.805 117.609 120.400 0.022 0.000 2.342 100 D HA 0.034 4.674 4.640 0.001 0.000 0.221 100 D C 0.306 176.633 176.300 0.046 0.000 1.101 100 D CA -0.531 53.485 54.000 0.028 0.000 0.837 100 D CB -1.109 39.706 40.800 0.027 0.000 0.938 100 D HN 0.116 nan 8.370 nan 0.000 0.508 101 C N -0.749 118.594 119.300 0.073 0.000 5.319 101 C HA -0.198 4.263 4.460 0.001 0.000 0.239 101 C C 0.901 175.998 174.990 0.179 0.000 1.472 101 C CA -0.117 58.974 59.018 0.123 0.000 1.403 101 C CB -2.652 25.126 27.740 0.064 0.000 2.126 101 C HN 0.609 nan 8.230 nan 0.000 0.613 102 R N 2.891 123.452 120.500 0.101 0.000 2.484 102 R HA 0.276 4.617 4.340 0.001 0.000 0.293 102 R C -2.071 174.240 176.300 0.018 0.000 1.023 102 R CA -0.366 55.772 56.100 0.063 0.000 1.037 102 R CB 0.635 30.951 30.300 0.028 0.000 0.951 102 R HN 0.369 nan 8.270 nan 0.000 0.418 103 P HA 0.105 nan 4.420 nan 0.000 0.279 103 P C -1.096 176.083 177.300 -0.202 0.000 1.239 103 P CA -0.116 62.800 63.100 -0.307 0.000 0.789 103 P CB 1.036 32.566 31.700 -0.283 0.000 0.933 104 L N 2.297 123.380 121.223 -0.233 0.000 2.470 104 L HA 0.286 4.627 4.340 0.001 0.000 0.268 104 L C -0.522 176.287 176.870 -0.102 0.000 0.964 104 L CA -0.432 54.333 54.840 -0.125 0.000 0.839 104 L CB 2.357 44.365 42.059 -0.085 0.000 1.276 104 L HN 0.268 nan 8.230 nan 0.000 0.403 105 T N 4.072 118.596 114.554 -0.050 0.000 2.727 105 T HA 0.377 4.728 4.350 0.001 0.000 0.295 105 T C 0.016 174.832 174.700 0.195 0.000 0.915 105 T CA -0.237 61.887 62.100 0.040 0.000 1.066 105 T CB 0.723 69.596 68.868 0.009 0.000 0.891 105 T HN 0.418 nan 8.240 nan 0.000 0.516 106 V N 2.258 122.270 119.914 0.164 0.000 3.046 106 V HA 0.776 4.896 4.120 0.001 0.000 0.316 106 V C -0.545 175.379 176.094 -0.283 0.000 1.104 106 V CA -1.501 60.822 62.300 0.037 0.000 1.006 106 V CB 1.774 33.577 31.823 -0.034 0.000 1.058 106 V HN 0.583 nan 8.190 nan 0.000 0.440 107 L N 3.057 123.743 121.223 -0.895 0.000 2.260 107 L HA 0.604 4.945 4.340 0.001 0.000 0.289 107 L C -0.153 176.477 176.870 -0.401 0.000 1.057 107 L CA 0.198 54.366 54.840 -1.121 0.000 0.811 107 L CB 0.037 41.215 42.059 -1.468 0.000 1.184 107 L HN 0.937 nan 8.230 nan 0.000 0.429 108 c N 3.918 122.390 118.600 -0.213 0.000 2.330 108 c HA 0.363 4.934 4.570 0.001 0.000 0.344 108 c C 0.096 174.166 174.090 -0.033 0.000 1.273 108 c CA -0.764 55.523 56.329 -0.069 0.000 1.879 108 c CB 0.485 42.962 42.510 -0.053 0.000 2.376 108 c HN 0.734 nan 8.230 nan 0.000 0.534 109 D N 3.612 124.033 120.400 0.035 0.000 2.396 109 D HA 0.255 4.896 4.640 0.001 0.000 0.225 109 D C 0.511 176.894 176.300 0.139 0.000 1.121 109 D CA -0.302 53.742 54.000 0.073 0.000 0.853 109 D CB 0.710 41.546 40.800 0.061 0.000 1.043 109 D HN 0.347 nan 8.370 nan 0.000 0.500 110 M N 2.305 121.962 119.600 0.096 0.000 2.428 110 M HA 0.084 4.565 4.480 0.001 0.000 0.239 110 M C 0.728 177.100 176.300 0.121 0.000 1.121 110 M CA 0.093 55.455 55.300 0.103 0.000 1.019 110 M CB 0.002 32.660 32.600 0.097 0.000 1.485 110 M HN 0.291 nan 8.290 nan 0.000 0.484 111 D N 0.473 120.934 120.400 0.101 0.000 2.566 111 D HA 0.046 4.687 4.640 0.001 0.000 0.253 111 D C -0.012 176.318 176.300 0.050 0.000 0.992 111 D CA 0.872 54.909 54.000 0.062 0.000 0.940 111 D CB 0.529 41.347 40.800 0.030 0.000 1.095 111 D HN 0.088 nan 8.370 nan 0.000 0.480 112 T N 1.475 116.056 114.554 0.045 0.000 2.834 112 T HA 0.090 4.440 4.350 0.001 0.000 0.298 112 T C -0.149 174.616 174.700 0.108 0.000 0.966 112 T CA 0.064 62.149 62.100 -0.025 0.000 1.141 112 T CB 0.754 69.507 68.868 -0.193 0.000 0.905 112 T HN 0.146 nan 8.240 nan 0.000 0.535 113 D N 1.988 122.398 120.400 0.016 0.000 2.697 113 D HA -0.203 4.438 4.640 0.001 0.000 0.235 113 D C 1.228 177.657 176.300 0.216 0.000 1.167 113 D CA 2.007 56.056 54.000 0.081 0.000 0.656 113 D CB -1.308 39.526 40.800 0.057 0.000 1.025 113 D HN 1.123 nan 8.370 nan 0.000 0.419 114 G N -1.354 107.515 108.800 0.115 0.000 2.258 114 G HA2 0.111 4.071 3.960 0.001 0.000 0.233 114 G HA3 0.111 4.071 3.960 0.001 0.000 0.233 114 G C 1.455 176.390 174.900 0.059 0.000 1.006 114 G CA 0.690 45.828 45.100 0.063 0.000 0.620 114 G HN 1.883 nan 8.290 nan 0.000 0.511 115 G N -1.027 107.865 108.800 0.154 0.000 2.828 115 G HA2 0.462 4.422 3.960 0.001 0.000 0.463 115 G HA3 0.462 4.422 3.960 0.001 0.000 0.463 115 G C 1.452 176.283 174.900 -0.115 0.000 1.394 115 G CA 1.228 46.404 45.100 0.127 0.000 0.862 115 G HN 2.583 nan 8.290 nan 0.000 0.540 116 G N -2.322 106.423 108.800 -0.091 0.000 2.131 116 G HA2 -0.096 3.865 3.960 0.001 0.000 0.223 116 G HA3 -0.096 3.865 3.960 0.001 0.000 0.223 116 G C 0.269 175.012 174.900 -0.261 0.000 0.990 116 G CA 0.814 45.784 45.100 -0.216 0.000 0.671 116 G HN 1.546 nan 8.290 nan 0.000 0.521 117 W N 0.691 121.956 121.300 -0.057 0.000 2.376 117 W HA 0.616 5.277 4.660 0.000 0.000 0.322 117 W C 0.545 177.029 176.519 -0.058 0.000 1.160 117 W CA -0.405 56.911 57.345 -0.049 0.000 1.218 117 W CB 1.163 30.590 29.460 -0.055 0.000 1.205 117 W HN 0.033 nan 8.180 nan 0.000 0.559 118 T N 2.934 117.610 114.554 0.202 0.000 2.733 118 T HA 0.324 4.675 4.350 0.001 0.000 0.294 118 T C -0.250 174.540 174.700 0.149 0.000 0.956 118 T CA -0.610 61.558 62.100 0.114 0.000 0.987 118 T CB 0.421 69.342 68.868 0.088 0.000 0.920 118 T HN 0.095 nan 8.240 nan 0.000 0.470 119 V N 5.805 125.755 119.914 0.061 0.000 2.432 119 V HA 0.235 4.355 4.120 0.001 0.000 0.271 119 V C 0.657 176.851 176.094 0.167 0.000 1.046 119 V CA -0.282 62.033 62.300 0.025 0.000 0.945 119 V CB -0.027 31.793 31.823 -0.005 0.000 0.992 119 V HN 0.971 nan 8.190 nan 0.000 0.471 120 F N 1.382 121.335 119.950 0.004 0.000 2.720 120 F HA 0.471 4.998 4.527 0.001 0.000 0.301 120 F C 0.550 176.202 175.800 -0.246 0.000 1.103 120 F CA -0.085 57.880 58.000 -0.059 0.000 1.291 120 F CB 0.394 39.262 39.000 -0.219 0.000 1.086 120 F HN 0.428 nan 8.300 nan 0.000 0.592 121 Q N 1.955 121.384 119.800 -0.619 0.000 2.289 121 Q HA 0.476 4.816 4.340 0.001 0.000 0.270 121 Q C -1.665 173.966 176.000 -0.614 0.000 1.038 121 Q CA -0.553 54.970 55.803 -0.467 0.000 0.812 121 Q CB 2.801 31.506 28.738 -0.056 0.000 1.300 121 Q HN 0.533 nan 8.270 nan 0.000 0.427 122 R N 2.631 122.711 120.500 -0.701 0.000 2.533 122 R HA 0.504 4.844 4.340 0.001 0.000 0.288 122 R C -1.297 174.869 176.300 -0.223 0.000 1.039 122 R CA -0.544 55.280 56.100 -0.460 0.000 0.909 122 R CB 1.190 31.207 30.300 -0.471 0.000 1.195 122 R HN 0.485 nan 8.270 nan 0.000 0.438 123 R N 3.262 123.667 120.500 -0.158 0.000 2.534 123 R HA 0.412 4.753 4.340 0.001 0.000 0.301 123 R C -0.505 175.802 176.300 0.013 0.000 0.961 123 R CA -0.637 55.415 56.100 -0.080 0.000 0.871 123 R CB 1.938 32.191 30.300 -0.078 0.000 1.170 123 R HN 0.477 nan 8.270 nan 0.000 0.446 124 V N 1.030 120.957 119.914 0.022 0.000 3.283 124 V HA 0.028 4.148 4.120 0.001 0.000 0.265 124 V C -0.507 175.561 176.094 -0.044 0.000 1.672 124 V CA 1.070 63.385 62.300 0.024 0.000 1.020 124 V CB 0.612 32.444 31.823 0.014 0.000 0.854 124 V HN 0.871 nan 8.190 nan 0.000 0.408 125 D N -1.362 118.828 120.400 -0.350 0.000 2.489 125 D HA 0.219 4.860 4.640 0.001 0.000 0.343 125 D C 1.302 177.085 176.300 -0.862 0.000 1.295 125 D CA 0.826 54.548 54.000 -0.462 0.000 0.908 125 D CB 0.094 40.808 40.800 -0.143 0.000 1.382 125 D HN 0.832 nan 8.370 nan 0.000 0.468 126 G N 0.866 108.928 108.800 -1.230 0.000 2.155 126 G HA2 -0.355 3.605 3.960 0.001 0.000 0.257 126 G HA3 -0.355 3.605 3.960 0.001 0.000 0.257 126 G C 1.164 175.954 174.900 -0.183 0.000 0.983 126 G CA 1.095 45.757 45.100 -0.730 0.000 0.676 126 G HN 0.913 nan 8.290 nan 0.000 0.528 127 S N -1.838 113.794 115.700 -0.114 0.000 2.481 127 S HA 0.368 4.838 4.470 0.001 0.000 0.231 127 S C 0.882 175.536 174.600 0.090 0.000 0.996 127 S CA 0.979 59.182 58.200 0.005 0.000 0.942 127 S CB 0.529 63.738 63.200 0.015 0.000 0.768 127 S HN 0.908 nan 8.310 nan 0.000 0.520 128 V N 2.478 122.501 119.914 0.182 0.000 2.513 128 V HA 0.402 4.522 4.120 0.001 0.000 0.299 128 V C -0.600 175.713 176.094 0.365 0.000 1.035 128 V CA -1.019 61.444 62.300 0.271 0.000 0.889 128 V CB 1.669 33.710 31.823 0.363 0.000 0.988 128 V HN 0.232 nan 8.190 nan 0.000 0.440 129 D N 2.637 123.169 120.400 0.220 0.000 2.339 129 D HA 0.199 4.839 4.640 0.001 0.000 0.256 129 D C 0.088 176.492 176.300 0.174 0.000 1.214 129 D CA 0.075 54.202 54.000 0.210 0.000 0.877 129 D CB 0.797 41.646 40.800 0.081 0.000 1.111 129 D HN 0.367 nan 8.370 nan 0.000 0.478 130 F N 2.734 122.808 119.950 0.207 0.000 2.727 130 F HA 0.108 4.636 4.527 0.001 0.000 0.302 130 F C 0.416 176.385 175.800 0.282 0.000 1.097 130 F CA -0.397 57.781 58.000 0.298 0.000 1.330 130 F CB -0.103 39.140 39.000 0.405 0.000 1.084 130 F HN 0.399 nan 8.300 nan 0.000 0.578 131 Y N 3.057 123.459 120.300 0.170 0.000 2.736 131 Y HA 0.385 4.935 4.550 0.001 0.000 0.339 131 Y C 0.073 175.995 175.900 0.037 0.000 1.301 131 Y CA -0.989 57.187 58.100 0.126 0.000 1.676 131 Y CB -0.717 37.795 38.460 0.088 0.000 1.725 131 Y HN -0.180 nan 8.280 nan 0.000 0.466 132 R N 1.422 121.885 120.500 -0.062 0.000 2.892 132 R HA 0.307 4.647 4.340 0.001 0.000 0.265 132 R C -0.363 175.925 176.300 -0.020 0.000 1.025 132 R CA -0.904 55.071 56.100 -0.208 0.000 0.982 132 R CB 0.632 30.549 30.300 -0.638 0.000 1.185 132 R HN 0.553 nan 8.270 nan 0.000 0.484 133 D N -0.811 119.571 120.400 -0.030 0.000 2.451 133 D HA -0.021 4.619 4.640 0.001 0.000 0.259 133 D C 0.974 177.436 176.300 0.271 0.000 1.201 133 D CA -0.608 53.446 54.000 0.090 0.000 1.028 133 D CB 0.566 41.396 40.800 0.050 0.000 1.095 133 D HN 0.496 nan 8.370 nan 0.000 0.539 134 W N 0.439 121.814 121.300 0.124 0.000 2.335 134 W HA -0.269 4.392 4.660 0.001 0.000 0.311 134 W C 1.825 178.475 176.519 0.219 0.000 1.213 134 W CA 2.359 59.826 57.345 0.203 0.000 1.274 134 W CB -0.493 29.061 29.460 0.156 0.000 1.148 134 W HN 0.530 nan 8.180 nan 0.000 0.498 135 A N 0.480 123.498 122.820 0.330 0.000 1.908 135 A HA -0.239 4.081 4.320 0.001 0.000 0.218 135 A C 1.938 179.586 177.584 0.106 0.000 1.181 135 A CA 2.796 54.955 52.037 0.203 0.000 0.627 135 A CB -1.305 17.800 19.000 0.175 0.000 0.818 135 A HN 0.338 nan 8.150 nan 0.000 0.445 136 T N -1.650 112.953 114.554 0.082 0.000 2.777 136 T HA -0.112 4.238 4.350 0.001 0.000 0.266 136 T C 1.741 176.508 174.700 0.111 0.000 1.040 136 T CA 1.592 63.705 62.100 0.022 0.000 1.141 136 T CB -0.426 68.335 68.868 -0.178 0.000 0.868 136 T HN 0.527 nan 8.240 nan 0.000 0.444 137 Y N 1.585 121.929 120.300 0.074 0.000 2.274 137 Y HA -0.075 4.476 4.550 0.001 0.000 0.290 137 Y C 2.525 178.410 175.900 -0.025 0.000 1.145 137 Y CA 1.205 59.357 58.100 0.088 0.000 1.203 137 Y CB -0.114 38.286 38.460 -0.099 0.000 0.984 137 Y HN 0.108 nan 8.280 nan 0.000 0.533 138 K N 0.737 121.106 120.400 -0.051 0.000 2.026 138 K HA -0.255 4.065 4.320 0.001 0.000 0.208 138 K C 1.964 178.558 176.600 -0.011 0.000 1.048 138 K CA 1.960 58.169 56.287 -0.131 0.000 0.929 138 K CB -0.159 32.308 32.500 -0.056 0.000 0.713 138 K HN 0.532 nan 8.250 nan 0.000 0.439 139 Q N -0.484 119.348 119.800 0.054 0.000 2.376 139 Q HA 0.150 4.491 4.340 0.001 0.000 0.206 139 Q C 0.331 176.369 176.000 0.064 0.000 0.921 139 Q CA 0.518 56.355 55.803 0.056 0.000 0.911 139 Q CB 0.455 29.230 28.738 0.061 0.000 1.032 139 Q HN 0.300 nan 8.270 nan 0.000 0.510 140 G N 1.081 109.961 108.800 0.134 0.000 2.675 140 G HA2 0.041 4.001 3.960 0.001 0.000 0.686 140 G HA3 0.041 4.001 3.960 0.001 0.000 0.686 140 G C -0.691 174.300 174.900 0.151 0.000 1.215 140 G CA -0.434 44.731 45.100 0.109 0.000 0.777 140 G HN 0.572 nan 8.290 nan 0.000 0.638 141 F N -0.945 118.998 119.950 -0.011 0.000 2.741 141 F HA 0.936 5.463 4.527 0.001 0.000 0.313 141 F C 0.705 176.485 175.800 -0.033 0.000 1.153 141 F CA -0.028 57.922 58.000 -0.083 0.000 0.931 141 F CB 1.131 40.006 39.000 -0.208 0.000 1.335 141 F HN 2.469 nan 8.300 nan 0.000 0.460 142 G N 0.618 109.509 108.800 0.151 0.000 2.378 142 G HA2 0.401 4.361 3.960 0.001 0.000 0.198 142 G HA3 0.401 4.361 3.960 0.001 0.000 0.198 142 G C -1.319 173.628 174.900 0.078 0.000 1.223 142 G CA -0.352 44.825 45.100 0.129 0.000 1.088 142 G HN 1.699 nan 8.290 nan 0.000 0.530 143 S N -1.354 114.415 115.700 0.115 0.000 2.540 143 S HA 0.626 5.097 4.470 0.001 0.000 0.275 143 S C 1.033 175.603 174.600 -0.050 0.000 1.123 143 S CA 0.077 58.271 58.200 -0.010 0.000 0.907 143 S CB 1.744 64.962 63.200 0.030 0.000 1.081 143 S HN 0.779 nan 8.310 nan 0.000 0.476 144 R N 1.957 122.215 120.500 -0.403 0.000 2.241 144 R HA 0.004 4.344 4.340 0.001 0.000 0.224 144 R C 1.028 177.273 176.300 -0.092 0.000 1.101 144 R CA 0.959 56.621 56.100 -0.729 0.000 0.995 144 R CB -0.323 29.096 30.300 -1.468 0.000 0.870 144 R HN 0.492 nan 8.270 nan 0.000 0.463 145 L N -1.197 120.003 121.223 -0.039 0.000 2.376 145 L HA 0.032 4.372 4.340 0.001 0.000 0.219 145 L C 1.530 178.493 176.870 0.155 0.000 1.133 145 L CA 1.484 56.360 54.840 0.059 0.000 0.816 145 L CB 0.020 42.088 42.059 0.015 0.000 0.933 145 L HN 0.314 nan 8.230 nan 0.000 0.449 146 G N -2.258 106.680 108.800 0.230 0.000 3.311 146 G HA2 0.128 4.088 3.960 0.001 0.000 0.130 146 G HA3 0.128 4.088 3.960 0.001 0.000 0.130 146 G C -0.437 174.680 174.900 0.361 0.000 1.323 146 G CA -0.424 44.827 45.100 0.252 0.000 1.262 146 G HN 0.172 nan 8.290 nan 0.000 0.678 147 E N 0.094 120.490 120.200 0.326 0.000 2.202 147 E HA 0.628 4.978 4.350 0.001 0.000 0.272 147 E C -1.249 175.638 176.600 0.478 0.000 0.951 147 E CA -0.692 55.915 56.400 0.346 0.000 0.813 147 E CB 2.257 32.160 29.700 0.338 0.000 1.151 147 E HN 0.472 nan 8.360 nan 0.000 0.398 148 F N -1.218 118.935 119.950 0.338 0.000 2.770 148 F HA 0.458 4.986 4.527 0.001 0.000 0.313 148 F C -2.037 173.821 175.800 0.097 0.000 1.154 148 F CA -1.247 56.795 58.000 0.069 0.000 0.923 148 F CB 1.115 40.167 39.000 0.086 0.000 1.301 148 F HN 0.532 nan 8.300 nan 0.000 0.449 149 W N 5.973 126.978 121.300 -0.493 0.000 2.475 149 W HA 0.359 5.020 4.660 0.001 0.000 0.320 149 W C -0.243 176.245 176.519 -0.052 0.000 1.022 149 W CA -0.896 56.252 57.345 -0.328 0.000 1.240 149 W CB 1.996 30.969 29.460 -0.812 0.000 1.328 149 W HN 0.876 nan 8.180 nan 0.000 0.439 150 L N 4.944 126.088 121.223 -0.131 0.000 2.191 150 L HA 0.039 4.379 4.340 0.001 0.000 0.212 150 L C 0.796 177.557 176.870 -0.182 0.000 1.103 150 L CA 2.331 57.146 54.840 -0.041 0.000 0.769 150 L CB -0.476 41.595 42.059 0.021 0.000 0.908 150 L HN 0.734 nan 8.230 nan 0.000 0.438 151 G N -0.904 107.659 108.800 -0.395 0.000 2.841 151 G HA2 -0.192 3.768 3.960 0.001 0.000 0.684 151 G HA3 -0.192 3.768 3.960 0.001 0.000 0.684 151 G C -0.032 174.740 174.900 -0.213 0.000 1.273 151 G CA -0.196 44.839 45.100 -0.109 0.000 0.811 151 G HN 0.085 nan 8.290 nan 0.000 0.631 152 N N 0.652 119.240 118.700 -0.187 0.000 2.166 152 N HA -0.086 4.655 4.740 0.001 0.000 0.186 152 N C 1.662 176.897 175.510 -0.458 0.000 1.019 152 N CA 1.553 54.235 53.050 -0.613 0.000 0.856 152 N CB -0.055 37.486 38.487 -1.577 0.000 0.993 152 N HN 0.645 nan 8.380 nan 0.000 0.426 153 D N 0.775 121.046 120.400 -0.214 0.000 2.117 153 D HA -0.080 4.560 4.640 0.001 0.000 0.197 153 D C 1.476 177.790 176.300 0.023 0.000 0.987 153 D CA 0.779 54.803 54.000 0.039 0.000 0.829 153 D CB -0.309 40.544 40.800 0.088 0.000 0.961 153 D HN 0.222 nan 8.370 nan 0.000 0.460 154 N N 0.523 119.190 118.700 -0.056 0.000 2.142 154 N HA -0.059 4.681 4.740 0.001 0.000 0.186 154 N C 2.112 177.558 175.510 -0.107 0.000 1.023 154 N CA 0.395 53.405 53.050 -0.068 0.000 0.852 154 N CB -0.224 38.215 38.487 -0.081 0.000 0.998 154 N HN 0.280 nan 8.380 nan 0.000 0.424 155 I N 0.553 121.012 120.570 -0.185 0.000 2.226 155 I HA -0.263 3.907 4.170 0.001 0.000 0.245 155 I C 2.457 178.487 176.117 -0.145 0.000 1.100 155 I CA 1.025 62.175 61.300 -0.250 0.000 1.374 155 I CB -0.393 37.341 38.000 -0.444 0.000 1.057 155 I HN 0.311 nan 8.210 nan 0.000 0.413 156 H N 1.551 120.539 119.070 -0.137 0.000 2.319 156 H HA -0.206 4.351 4.556 0.001 0.000 0.299 156 H C 2.247 177.548 175.328 -0.044 0.000 1.092 156 H CA 1.840 57.855 56.048 -0.055 0.000 1.302 156 H CB 0.189 29.991 29.762 0.066 0.000 1.373 156 H HN 0.337 nan 8.280 nan 0.000 0.497 157 A N 1.304 124.017 122.820 -0.178 0.000 1.908 157 A HA -0.146 4.175 4.320 0.001 0.000 0.218 157 A C 2.772 180.250 177.584 -0.177 0.000 1.181 157 A CA 1.526 53.447 52.037 -0.194 0.000 0.627 157 A CB -0.918 18.046 19.000 -0.060 0.000 0.818 157 A HN 0.462 nan 8.150 nan 0.000 0.445 158 L N -0.578 120.567 121.223 -0.131 0.000 2.217 158 L HA -0.088 4.252 4.340 0.001 0.000 0.211 158 L C 2.465 179.283 176.870 -0.085 0.000 1.107 158 L CA 1.645 56.433 54.840 -0.086 0.000 0.783 158 L CB -0.194 41.831 42.059 -0.055 0.000 0.919 158 L HN 0.682 nan 8.230 nan 0.000 0.442 159 T N -5.529 108.943 114.554 -0.135 0.000 3.040 159 T HA 0.272 4.622 4.350 0.001 0.000 0.266 159 T C 1.644 176.251 174.700 -0.155 0.000 1.005 159 T CA 0.368 62.400 62.100 -0.112 0.000 0.906 159 T CB 0.457 69.246 68.868 -0.132 0.000 1.082 159 T HN 0.124 nan 8.240 nan 0.000 0.531 160 A N 1.829 124.499 122.820 -0.251 0.000 1.972 160 A HA 0.086 4.407 4.320 0.001 0.000 0.219 160 A C 1.276 178.787 177.584 -0.121 0.000 1.169 160 A CA 1.006 52.888 52.037 -0.259 0.000 0.635 160 A CB -0.417 18.293 19.000 -0.483 0.000 0.810 160 A HN 0.848 nan 8.150 nan 0.000 0.446 161 Q N -3.125 116.616 119.800 -0.099 0.000 2.423 161 Q HA 0.543 4.883 4.340 0.001 0.000 0.278 161 Q C 0.155 176.130 176.000 -0.040 0.000 1.097 161 Q CA -0.639 55.130 55.803 -0.056 0.000 0.809 161 Q CB 1.523 30.232 28.738 -0.049 0.000 1.391 161 Q HN 1.287 nan 8.270 nan 0.000 0.428 162 G N 0.718 109.503 108.800 -0.026 0.000 2.796 162 G HA2 -0.188 3.772 3.960 0.001 0.000 0.226 162 G HA3 -0.188 3.772 3.960 0.001 0.000 0.226 162 G C -0.845 174.051 174.900 -0.008 0.000 1.381 162 G CA -0.241 44.849 45.100 -0.017 0.000 0.867 162 G HN 0.794 nan 8.290 nan 0.000 0.552 163 T N 1.250 115.805 114.554 0.002 0.000 2.791 163 T HA 0.632 4.982 4.350 0.001 0.000 0.288 163 T C 0.089 174.810 174.700 0.035 0.000 0.999 163 T CA 0.050 62.163 62.100 0.023 0.000 0.952 163 T CB 1.396 70.280 68.868 0.027 0.000 0.938 163 T HN 0.791 nan 8.240 nan 0.000 0.444 164 S N 3.450 119.193 115.700 0.072 0.000 2.462 164 S HA 0.311 4.781 4.470 0.001 0.000 0.294 164 S C 0.396 175.110 174.600 0.191 0.000 1.144 164 S CA -1.066 57.204 58.200 0.116 0.000 1.088 164 S CB 0.771 64.070 63.200 0.165 0.000 1.009 164 S HN 0.806 nan 8.310 nan 0.000 0.484 165 E N 1.923 122.233 120.200 0.183 0.000 2.345 165 E HA 0.563 4.913 4.350 0.001 0.000 0.259 165 E C -0.821 176.016 176.600 0.395 0.000 1.117 165 E CA -0.882 55.684 56.400 0.276 0.000 0.913 165 E CB 0.694 30.539 29.700 0.241 0.000 1.057 165 E HN 0.332 nan 8.360 nan 0.000 0.432 166 L N 1.018 122.470 121.223 0.382 0.000 2.365 166 L HA 0.495 4.835 4.340 0.001 0.000 0.273 166 L C -0.931 176.069 176.870 0.217 0.000 1.000 166 L CA -0.573 54.415 54.840 0.247 0.000 0.819 166 L CB 1.777 43.842 42.059 0.010 0.000 1.284 166 L HN 0.687 nan 8.230 nan 0.000 0.418 167 R N 2.428 122.893 120.500 -0.057 0.000 2.621 167 R HA 0.716 5.056 4.340 0.001 0.000 0.292 167 R C -1.342 174.803 176.300 -0.260 0.000 0.969 167 R CA -0.416 55.528 56.100 -0.261 0.000 0.887 167 R CB 1.888 31.642 30.300 -0.910 0.000 1.180 167 R HN 0.758 nan 8.270 nan 0.000 0.450 168 T N 3.011 117.466 114.554 -0.166 0.000 2.786 168 T HA 0.310 4.660 4.350 0.001 0.000 0.283 168 T C -1.234 173.278 174.700 -0.314 0.000 0.992 168 T CA -0.656 61.280 62.100 -0.272 0.000 0.954 168 T CB 1.108 69.783 68.868 -0.321 0.000 0.934 168 T HN 0.442 nan 8.240 nan 0.000 0.440 169 D N 3.180 123.376 120.400 -0.340 0.000 2.278 169 D HA 0.539 5.180 4.640 0.001 0.000 0.245 169 D C -0.608 175.466 176.300 -0.377 0.000 1.052 169 D CA -0.321 53.508 54.000 -0.286 0.000 0.834 169 D CB 2.153 42.809 40.800 -0.241 0.000 1.194 169 D HN 0.334 nan 8.370 nan 0.000 0.481 170 L N 1.404 122.373 121.223 -0.424 0.000 2.408 170 L HA 0.565 4.905 4.340 0.001 0.000 0.268 170 L C -0.737 175.865 176.870 -0.446 0.000 0.986 170 L CA -1.014 53.453 54.840 -0.622 0.000 0.820 170 L CB 2.434 43.782 42.059 -1.184 0.000 1.303 170 L HN -0.013 nan 8.230 nan 0.000 0.411 171 V N 0.520 120.215 119.914 -0.365 0.000 2.588 171 V HA 0.384 4.504 4.120 0.001 0.000 0.304 171 V C -0.721 175.329 176.094 -0.072 0.000 1.042 171 V CA -0.781 61.283 62.300 -0.393 0.000 0.877 171 V CB 1.991 33.379 31.823 -0.726 0.000 0.996 171 V HN 0.843 nan 8.190 nan 0.000 0.425 172 D N 2.269 122.673 120.400 0.006 0.000 2.506 172 D HA 0.289 4.929 4.640 0.001 0.000 0.272 172 D C 0.432 176.723 176.300 -0.016 0.000 1.214 172 D CA -0.694 53.378 54.000 0.120 0.000 1.067 172 D CB 0.665 41.497 40.800 0.053 0.000 1.117 172 D HN 0.274 nan 8.370 nan 0.000 0.578 173 F N -1.169 118.895 119.950 0.189 0.000 2.811 173 F HA 0.145 4.672 4.527 0.001 0.000 0.301 173 F C 1.335 177.186 175.800 0.085 0.000 1.151 173 F CA 0.272 58.338 58.000 0.111 0.000 1.412 173 F CB 0.038 39.093 39.000 0.092 0.000 1.113 173 F HN 0.293 nan 8.300 nan 0.000 0.579 174 E N -0.744 119.577 120.200 0.202 0.000 2.501 174 E HA 0.025 4.375 4.350 0.001 0.000 0.200 174 E C 0.136 176.785 176.600 0.083 0.000 1.016 174 E CA 0.100 56.575 56.400 0.126 0.000 0.921 174 E CB 0.144 29.900 29.700 0.094 0.000 1.034 174 E HN 0.035 nan 8.360 nan 0.000 0.468 175 D N 0.299 120.732 120.400 0.055 0.000 3.070 175 D HA -0.149 4.491 4.640 0.001 0.000 0.210 175 D C -0.978 175.402 176.300 0.133 0.000 1.103 175 D CA 0.377 54.422 54.000 0.076 0.000 0.980 175 D CB -1.118 39.754 40.800 0.121 0.000 1.100 175 D HN 0.168 nan 8.370 nan 0.000 0.423 176 N N 0.731 119.469 118.700 0.063 0.000 2.444 176 N HA 0.209 4.949 4.740 0.001 0.000 0.271 176 N C -0.400 175.149 175.510 0.064 0.000 1.069 176 N CA 0.163 53.277 53.050 0.106 0.000 0.965 176 N CB 0.382 38.896 38.487 0.045 0.000 1.092 176 N HN 0.200 nan 8.380 nan 0.000 0.476 177 Y N 1.078 121.382 120.300 0.008 0.000 2.330 177 Y HA 0.254 4.804 4.550 0.001 0.000 0.336 177 Y C 0.638 176.546 175.900 0.013 0.000 1.036 177 Y CA -0.496 57.600 58.100 -0.006 0.000 1.125 177 Y CB 1.371 39.819 38.460 -0.019 0.000 1.194 177 Y HN 0.232 nan 8.280 nan 0.000 0.469 178 Q N 3.582 123.426 119.800 0.073 0.000 2.451 178 Q HA 0.606 4.946 4.340 0.001 0.000 0.281 178 Q C -1.497 174.511 176.000 0.013 0.000 1.099 178 Q CA -1.080 54.742 55.803 0.032 0.000 0.806 178 Q CB 3.136 31.833 28.738 -0.069 0.000 1.419 178 Q HN 0.623 nan 8.270 nan 0.000 0.427 179 F N -1.233 118.611 119.950 -0.176 0.000 2.662 179 F HA 0.944 5.472 4.527 0.001 0.000 0.312 179 F C -1.840 173.858 175.800 -0.170 0.000 1.113 179 F CA -1.172 56.684 58.000 -0.240 0.000 0.951 179 F CB 1.189 40.071 39.000 -0.198 0.000 1.344 179 F HN 0.572 nan 8.300 nan 0.000 0.462 180 A N 2.098 124.809 122.820 -0.181 0.000 2.449 180 A HA 0.757 5.078 4.320 0.001 0.000 0.302 180 A C -1.631 175.987 177.584 0.056 0.000 1.048 180 A CA -0.904 51.089 52.037 -0.073 0.000 0.708 180 A CB 1.912 21.076 19.000 0.275 0.000 1.274 180 A HN 0.941 nan 8.150 nan 0.000 0.410 181 K N 1.312 121.609 120.400 -0.171 0.000 2.427 181 K HA 0.661 4.982 4.320 0.001 0.000 0.252 181 K C -2.081 174.298 176.600 -0.368 0.000 0.931 181 K CA -0.409 55.828 56.287 -0.083 0.000 0.793 181 K CB 1.351 33.883 32.500 0.052 0.000 1.211 181 K HN 0.678 nan 8.250 nan 0.000 0.426 182 Y N 1.554 121.945 120.300 0.151 0.000 2.446 182 Y HA 0.289 4.840 4.550 0.001 0.000 0.345 182 Y C 0.928 176.924 175.900 0.161 0.000 0.984 182 Y CA -0.954 57.255 58.100 0.182 0.000 1.058 182 Y CB 1.840 40.448 38.460 0.246 0.000 1.220 182 Y HN 0.628 nan 8.280 nan 0.000 0.455 183 R N 1.284 121.938 120.500 0.257 0.000 2.115 183 R HA -0.008 4.333 4.340 0.001 0.000 0.230 183 R C -0.294 176.122 176.300 0.193 0.000 1.111 183 R CA 1.324 57.530 56.100 0.176 0.000 0.976 183 R CB -0.042 30.335 30.300 0.127 0.000 0.870 183 R HN 0.672 nan 8.270 nan 0.000 0.445 184 S N -2.454 113.392 115.700 0.242 0.000 2.596 184 S HA 0.581 5.051 4.470 0.001 0.000 0.270 184 S C -1.231 173.549 174.600 0.301 0.000 1.155 184 S CA -0.956 57.376 58.200 0.220 0.000 0.827 184 S CB 1.474 64.754 63.200 0.132 0.000 1.130 184 S HN 0.148 nan 8.310 nan 0.000 0.467 185 F N 0.736 120.722 119.950 0.059 0.000 2.639 185 F HA 0.726 5.253 4.527 0.001 0.000 0.326 185 F C -1.376 174.405 175.800 -0.032 0.000 1.150 185 F CA -0.305 57.697 58.000 0.003 0.000 1.057 185 F CB 1.402 40.432 39.000 0.048 0.000 1.300 185 F HN 0.980 nan 8.300 nan 0.000 0.486 186 K N 5.896 125.878 120.400 -0.697 0.000 2.501 186 K HA 0.704 5.024 4.320 0.001 0.000 0.252 186 K C -1.985 174.205 176.600 -0.683 0.000 0.934 186 K CA -0.897 55.052 56.287 -0.563 0.000 0.797 186 K CB 2.247 34.608 32.500 -0.232 0.000 1.270 186 K HN 0.645 nan 8.250 nan 0.000 0.431 187 V N 2.039 121.659 119.914 -0.491 0.000 2.513 187 V HA 0.871 4.992 4.120 0.001 0.000 0.299 187 V C -0.087 176.083 176.094 0.128 0.000 1.035 187 V CA -0.258 61.935 62.300 -0.177 0.000 0.889 187 V CB 1.070 32.864 31.823 -0.049 0.000 0.988 187 V HN 0.945 nan 8.190 nan 0.000 0.440 188 A N 4.455 127.350 122.820 0.124 0.000 2.251 188 A HA 0.581 4.901 4.320 0.001 0.000 0.278 188 A C 0.269 177.771 177.584 -0.137 0.000 1.206 188 A CA 0.218 52.307 52.037 0.085 0.000 0.822 188 A CB -0.001 19.014 19.000 0.025 0.000 1.187 188 A HN 1.241 nan 8.150 nan 0.000 0.504 189 D N -1.415 118.709 120.400 -0.460 0.000 2.433 189 D HA 0.091 4.732 4.640 0.001 0.000 0.255 189 D C 0.800 176.797 176.300 -0.505 0.000 1.226 189 D CA 0.099 53.689 54.000 -0.683 0.000 1.015 189 D CB 0.199 40.652 40.800 -0.579 0.000 1.091 189 D HN 0.645 nan 8.370 nan 0.000 0.527 190 E N -0.630 119.248 120.200 -0.536 0.000 2.110 190 E HA -0.221 4.130 4.350 0.001 0.000 0.193 190 E C 1.957 178.376 176.600 -0.303 0.000 0.988 190 E CA 1.153 57.130 56.400 -0.704 0.000 0.804 190 E CB -0.310 29.246 29.700 -0.241 0.000 0.745 190 E HN 0.543 nan 8.360 nan 0.000 0.458 191 A N 1.011 123.723 122.820 -0.181 0.000 1.978 191 A HA -0.153 4.168 4.320 0.001 0.000 0.220 191 A C 1.644 179.176 177.584 -0.087 0.000 1.170 191 A CA 1.276 53.253 52.037 -0.100 0.000 0.636 191 A CB -0.190 18.769 19.000 -0.068 0.000 0.810 191 A HN 0.174 nan 8.150 nan 0.000 0.448 192 E N -0.318 119.817 120.200 -0.109 0.000 2.403 192 E HA 0.105 4.456 4.350 0.001 0.000 0.188 192 E C -0.331 176.271 176.600 0.002 0.000 1.056 192 E CA -0.010 56.363 56.400 -0.046 0.000 0.892 192 E CB -0.195 29.485 29.700 -0.034 0.000 1.049 192 E HN 0.626 nan 8.360 nan 0.000 0.465 193 K N 0.099 120.480 120.400 -0.032 0.000 3.035 193 K HA -0.239 4.081 4.320 0.001 0.000 0.262 193 K C -0.832 175.956 176.600 0.314 0.000 1.024 193 K CA 0.486 56.878 56.287 0.175 0.000 0.748 193 K CB -2.024 30.615 32.500 0.231 0.000 1.247 193 K HN 0.192 nan 8.250 nan 0.000 0.482 194 Y N -2.012 118.430 120.300 0.237 0.000 3.491 194 Y HA -0.329 4.222 4.550 0.001 0.000 0.215 194 Y C 0.820 176.915 175.900 0.325 0.000 1.219 194 Y CA 0.737 58.947 58.100 0.184 0.000 1.485 194 Y CB -2.323 36.179 38.460 0.070 0.000 1.450 194 Y HN 0.511 nan 8.280 nan 0.000 0.603 195 N N 0.961 119.849 118.700 0.314 0.000 2.219 195 N HA -0.000 4.740 4.740 0.001 0.000 0.263 195 N C 0.013 175.576 175.510 0.088 0.000 1.269 195 N CA -0.030 53.160 53.050 0.233 0.000 0.831 195 N CB 0.403 38.954 38.487 0.107 0.000 1.059 195 N HN 0.379 nan 8.380 nan 0.000 0.475 196 L N 5.213 126.376 121.223 -0.101 0.000 2.313 196 L HA 0.231 4.571 4.340 0.001 0.000 0.282 196 L C -0.841 175.849 176.870 -0.300 0.000 1.092 196 L CA -0.199 54.332 54.840 -0.515 0.000 0.831 196 L CB 0.978 42.408 42.059 -1.048 0.000 1.159 196 L HN 0.237 nan 8.230 nan 0.000 0.442 197 V N 7.109 126.837 119.914 -0.311 0.000 2.304 197 V HA 0.382 4.503 4.120 0.001 0.000 0.278 197 V C -0.340 175.653 176.094 -0.169 0.000 1.018 197 V CA -0.519 61.670 62.300 -0.185 0.000 0.814 197 V CB 1.041 32.786 31.823 -0.131 0.000 1.021 197 V HN 0.645 nan 8.190 nan 0.000 0.440 198 L N 4.537 125.705 121.223 -0.092 0.000 2.329 198 L HA 0.938 5.278 4.340 0.001 0.000 0.279 198 L C 0.686 177.609 176.870 0.088 0.000 1.014 198 L CA 0.380 55.221 54.840 0.002 0.000 0.814 198 L CB 1.710 43.740 42.059 -0.050 0.000 1.257 198 L HN 0.600 nan 8.230 nan 0.000 0.424 199 G N 2.604 111.506 108.800 0.169 0.000 2.525 199 G HA2 0.571 4.532 3.960 0.001 0.000 0.287 199 G HA3 0.571 4.532 3.960 0.001 0.000 0.287 199 G C -0.626 174.444 174.900 0.284 0.000 1.350 199 G CA -0.331 44.883 45.100 0.190 0.000 1.039 199 G HN 0.996 nan 8.290 nan 0.000 0.513 200 A N -0.891 122.069 122.820 0.234 0.000 2.498 200 A HA 0.413 4.734 4.320 0.001 0.000 0.239 200 A C -0.159 177.614 177.584 0.315 0.000 1.068 200 A CA -0.355 51.834 52.037 0.253 0.000 0.766 200 A CB -0.045 19.049 19.000 0.157 0.000 1.003 200 A HN 0.755 nan 8.150 nan 0.000 0.497 201 F N 3.271 123.309 119.950 0.147 0.000 2.543 201 F HA 0.279 4.807 4.527 0.001 0.000 0.375 201 F C 0.946 176.687 175.800 -0.099 0.000 1.075 201 F CA 0.174 58.101 58.000 -0.120 0.000 1.225 201 F CB 0.633 39.593 39.000 -0.067 0.000 1.099 201 F HN 0.232 nan 8.300 nan 0.000 0.561 202 V N 4.206 123.670 119.914 -0.750 0.000 2.436 202 V HA 0.103 4.223 4.120 0.001 0.000 0.240 202 V C -0.013 175.629 176.094 -0.753 0.000 1.040 202 V CA 1.426 63.414 62.300 -0.520 0.000 1.052 202 V CB -0.527 31.136 31.823 -0.267 0.000 0.707 202 V HN 0.870 nan 8.190 nan 0.000 0.469 203 E N -1.482 118.014 120.200 -1.173 0.000 2.417 203 E HA 0.553 4.904 4.350 0.001 0.000 0.280 203 E C -0.634 175.464 176.600 -0.835 0.000 1.112 203 E CA -0.437 55.469 56.400 -0.823 0.000 0.863 203 E CB 1.431 30.968 29.700 -0.273 0.000 1.346 203 E HN 0.430 nan 8.360 nan 0.000 0.443 204 G N 0.023 108.482 108.800 -0.568 0.000 2.158 204 G HA2 0.233 4.193 3.960 0.001 0.000 0.238 204 G HA3 0.233 4.193 3.960 0.001 0.000 0.238 204 G C 0.153 174.757 174.900 -0.493 0.000 1.723 204 G CA -0.152 44.357 45.100 -0.985 0.000 0.911 204 G HN 0.854 nan 8.290 nan 0.000 0.741 205 S N 0.301 115.611 115.700 -0.650 0.000 2.469 205 S HA 0.116 4.587 4.470 0.001 0.000 0.238 205 S C 2.306 176.837 174.600 -0.115 0.000 0.998 205 S CA 1.751 59.823 58.200 -0.214 0.000 0.957 205 S CB 0.214 63.366 63.200 -0.080 0.000 0.764 205 S HN 1.848 nan 8.310 nan 0.000 0.514 206 A N 1.331 124.050 122.820 -0.168 0.000 2.169 206 A HA 0.548 4.869 4.320 0.001 0.000 0.212 206 A C 1.405 179.121 177.584 0.220 0.000 1.153 206 A CA 0.473 52.492 52.037 -0.031 0.000 0.756 206 A CB -1.138 17.654 19.000 -0.347 0.000 0.813 206 A HN 1.494 nan 8.150 nan 0.000 0.471 207 G N -0.499 108.395 108.800 0.157 0.000 2.829 207 G HA2 -0.104 3.857 3.960 0.001 0.000 0.628 207 G HA3 -0.104 3.857 3.960 0.001 0.000 0.628 207 G C -0.706 174.219 174.900 0.041 0.000 1.412 207 G CA -0.044 45.102 45.100 0.076 0.000 0.864 207 G HN 0.463 nan 8.290 nan 0.000 0.544 208 D N -0.135 119.970 120.400 -0.492 0.000 2.411 208 D HA 0.549 5.189 4.640 0.001 0.000 0.225 208 D C 0.792 176.952 176.300 -0.233 0.000 1.156 208 D CA 0.106 53.799 54.000 -0.511 0.000 0.874 208 D CB 0.278 40.453 40.800 -1.042 0.000 1.034 208 D HN 0.345 nan 8.370 nan 0.000 0.502 209 S N 3.407 118.896 115.700 -0.352 0.000 2.624 209 S HA 0.152 4.622 4.470 0.001 0.000 0.246 209 S C 0.725 175.009 174.600 -0.527 0.000 1.072 209 S CA -0.415 57.334 58.200 -0.751 0.000 1.045 209 S CB 0.390 62.697 63.200 -1.489 0.000 0.851 209 S HN 0.466 nan 8.310 nan 0.000 0.480 210 L N 0.257 121.450 121.223 -0.050 0.000 2.854 210 L HA 0.302 4.642 4.340 0.001 0.000 0.249 210 L C 1.942 178.908 176.870 0.160 0.000 1.091 210 L CA 1.064 55.975 54.840 0.118 0.000 0.935 210 L CB -0.473 41.578 42.059 -0.014 0.000 1.367 210 L HN 0.142 nan 8.230 nan 0.000 0.524 211 T N -0.131 114.534 114.554 0.186 0.000 2.759 211 T HA -0.236 4.114 4.350 0.001 0.000 0.269 211 T C 1.616 176.402 174.700 0.144 0.000 1.042 211 T CA 2.098 64.300 62.100 0.170 0.000 1.140 211 T CB -0.488 68.501 68.868 0.201 0.000 0.864 211 T HN 0.347 nan 8.240 nan 0.000 0.455 212 F N 1.500 121.443 119.950 -0.011 0.000 2.192 212 F HA -0.219 4.308 4.527 0.001 0.000 0.301 212 F C 2.163 177.869 175.800 -0.155 0.000 1.079 212 F CA 1.492 59.429 58.000 -0.105 0.000 1.303 212 F CB -0.155 38.735 39.000 -0.183 0.000 1.024 212 F HN 0.340 nan 8.300 nan 0.000 0.494 213 H N -0.864 118.326 119.070 0.200 0.000 2.539 213 H HA 0.093 4.650 4.556 0.001 0.000 0.269 213 H C 0.269 175.586 175.328 -0.018 0.000 0.980 213 H CA 0.053 56.184 56.048 0.138 0.000 1.152 213 H CB -0.619 29.296 29.762 0.254 0.000 1.407 213 H HN 0.203 nan 8.280 nan 0.000 0.564 214 N N 1.874 120.588 118.700 0.023 0.000 2.407 214 N HA -0.144 4.597 4.740 0.001 0.000 0.250 214 N C 0.551 176.039 175.510 -0.038 0.000 1.236 214 N CA 0.435 53.458 53.050 -0.045 0.000 0.879 214 N CB 0.258 38.731 38.487 -0.024 0.000 1.088 214 N HN 0.091 nan 8.380 nan 0.000 0.450 215 N N 0.292 118.962 118.700 -0.049 0.000 2.776 215 N HA -0.195 4.546 4.740 0.001 0.000 0.249 215 N C -1.550 173.985 175.510 0.042 0.000 1.111 215 N CA 0.755 53.799 53.050 -0.010 0.000 0.711 215 N CB -0.783 37.697 38.487 -0.013 0.000 1.065 215 N HN 0.583 nan 8.380 nan 0.000 0.556 216 Q N -0.191 119.667 119.800 0.097 0.000 2.306 216 Q HA 0.450 4.790 4.340 0.001 0.000 0.265 216 Q C 0.018 176.221 176.000 0.339 0.000 1.022 216 Q CA -0.502 55.424 55.803 0.206 0.000 0.853 216 Q CB 1.588 30.497 28.738 0.283 0.000 1.327 216 Q HN 0.272 nan 8.270 nan 0.000 0.449 217 S N 1.197 117.085 115.700 0.314 0.000 2.566 217 S HA 0.140 4.610 4.470 0.001 0.000 0.280 217 S C 0.001 174.903 174.600 0.505 0.000 1.343 217 S CA -0.263 58.173 58.200 0.393 0.000 1.036 217 S CB 0.156 63.519 63.200 0.273 0.000 0.866 217 S HN 0.432 nan 8.310 nan 0.000 0.526 218 F N 1.530 121.689 119.950 0.348 0.000 2.418 218 F HA 0.325 4.853 4.527 0.001 0.000 0.341 218 F C 0.614 176.583 175.800 0.281 0.000 1.120 218 F CA 0.373 58.385 58.000 0.021 0.000 1.232 218 F CB 0.650 39.601 39.000 -0.082 0.000 1.175 218 F HN 0.387 nan 8.300 nan 0.000 0.569 219 S N 2.060 117.628 115.700 -0.220 0.000 2.536 219 S HA 0.566 5.037 4.470 0.001 0.000 0.287 219 S C -0.584 173.948 174.600 -0.113 0.000 1.101 219 S CA -0.717 57.527 58.200 0.073 0.000 0.950 219 S CB 1.847 65.166 63.200 0.198 0.000 1.056 219 S HN 0.789 nan 8.310 nan 0.000 0.481 220 T N -1.024 113.614 114.554 0.140 0.000 2.910 220 T HA 0.457 4.807 4.350 0.001 0.000 0.287 220 T C 1.145 175.890 174.700 0.075 0.000 1.050 220 T CA -1.030 61.104 62.100 0.058 0.000 1.011 220 T CB 1.057 70.039 68.868 0.190 0.000 1.195 220 T HN 0.578 nan 8.240 nan 0.000 0.540 221 K N 0.540 120.941 120.400 0.000 0.000 2.113 221 K HA -0.181 4.140 4.320 0.001 0.000 0.208 221 K C 1.094 177.693 176.600 -0.002 0.000 1.047 221 K CA 2.120 58.392 56.287 -0.024 0.000 0.928 221 K CB -0.560 31.806 32.500 -0.223 0.000 0.716 221 K HN 0.723 nan 8.250 nan 0.000 0.446 222 D N -0.104 120.306 120.400 0.017 0.000 2.339 222 D HA -0.047 4.594 4.640 0.001 0.000 0.217 222 D C 0.049 176.354 176.300 0.008 0.000 1.050 222 D CA 0.210 54.221 54.000 0.018 0.000 0.856 222 D CB 0.217 41.034 40.800 0.030 0.000 0.922 222 D HN 0.109 nan 8.370 nan 0.000 0.518 223 Q N 1.285 121.106 119.800 0.034 0.000 2.695 223 Q HA 0.156 4.496 4.340 0.001 0.000 0.246 223 Q C -1.403 174.595 176.000 -0.002 0.000 0.961 223 Q CA -0.331 55.437 55.803 -0.058 0.000 0.708 223 Q CB 1.615 30.224 28.738 -0.216 0.000 1.282 223 Q HN 0.115 nan 8.270 nan 0.000 0.482 224 D N 2.060 122.453 120.400 -0.012 0.000 2.393 224 D HA 0.134 4.774 4.640 0.001 0.000 0.232 224 D C -0.044 176.270 176.300 0.023 0.000 1.192 224 D CA -0.023 53.993 54.000 0.026 0.000 0.882 224 D CB 0.513 41.322 40.800 0.015 0.000 1.038 224 D HN 0.167 nan 8.370 nan 0.000 0.499 225 N N 3.081 121.823 118.700 0.069 0.000 2.235 225 N HA 0.064 4.804 4.740 0.001 0.000 0.231 225 N C -0.376 175.209 175.510 0.125 0.000 1.177 225 N CA -0.316 52.779 53.050 0.076 0.000 0.874 225 N CB 0.568 39.111 38.487 0.094 0.000 1.097 225 N HN 0.552 nan 8.380 nan 0.000 0.518 226 D N -0.576 119.908 120.400 0.141 0.000 2.478 226 D HA 0.150 4.790 4.640 0.001 0.000 0.269 226 D C 0.839 177.218 176.300 0.132 0.000 1.232 226 D CA -0.444 53.667 54.000 0.186 0.000 1.059 226 D CB 0.811 41.751 40.800 0.233 0.000 1.104 226 D HN -0.109 nan 8.370 nan 0.000 0.566 227 L N -0.667 120.640 121.223 0.140 0.000 2.872 227 L HA 0.243 4.583 4.340 0.001 0.000 0.245 227 L C 0.639 177.562 176.870 0.089 0.000 1.211 227 L CA -0.341 54.556 54.840 0.095 0.000 1.013 227 L CB -0.719 41.386 42.059 0.076 0.000 1.326 227 L HN 0.420 nan 8.230 nan 0.000 0.525 228 N N 0.116 118.875 118.700 0.099 0.000 2.456 228 N HA 0.102 4.843 4.740 0.001 0.000 0.296 228 N C 1.047 176.590 175.510 0.054 0.000 1.102 228 N CA 0.105 53.205 53.050 0.084 0.000 0.924 228 N CB 2.063 40.614 38.487 0.107 0.000 1.186 228 N HN 0.020 nan 8.380 nan 0.000 0.492 229 T N -0.752 113.826 114.554 0.041 0.000 3.035 229 T HA 0.122 4.472 4.350 0.001 0.000 0.268 229 T C 1.090 175.798 174.700 0.014 0.000 1.109 229 T CA 0.290 62.404 62.100 0.024 0.000 1.119 229 T CB -0.054 68.824 68.868 0.018 0.000 0.900 229 T HN 0.477 nan 8.240 nan 0.000 0.503 230 G N 0.586 109.394 108.800 0.014 0.000 2.702 230 G HA2 0.478 4.439 3.960 0.001 0.000 0.254 230 G HA3 0.478 4.439 3.960 0.001 0.000 0.254 230 G C -1.016 173.880 174.900 -0.007 0.000 1.380 230 G CA -1.207 43.889 45.100 -0.006 0.000 1.042 230 G HN 0.410 nan 8.290 nan 0.000 0.557 231 N N -1.096 117.583 118.700 -0.034 0.000 2.546 231 N HA 0.236 4.977 4.740 0.001 0.000 0.238 231 N C 1.038 176.491 175.510 -0.095 0.000 0.984 231 N CA -0.742 52.285 53.050 -0.037 0.000 0.935 231 N CB 0.743 39.214 38.487 -0.027 0.000 1.122 231 N HN 0.318 nan 8.380 nan 0.000 0.510 232 c N 2.250 120.782 118.600 -0.113 0.000 2.429 232 c HA -0.112 4.458 4.570 0.001 0.000 0.277 232 c C 2.716 176.523 174.090 -0.471 0.000 1.262 232 c CA 1.029 57.207 56.329 -0.252 0.000 1.733 232 c CB -1.301 40.967 42.510 -0.403 0.000 2.010 232 c HN 0.909 nan 8.230 nan 0.000 0.483 233 A N 0.483 123.081 122.820 -0.371 0.000 1.908 233 A HA -0.127 4.193 4.320 0.001 0.000 0.218 233 A C 2.288 179.929 177.584 0.094 0.000 1.181 233 A CA 2.368 54.375 52.037 -0.050 0.000 0.627 233 A CB -0.718 18.365 19.000 0.139 0.000 0.818 233 A HN 0.392 nan 8.150 nan 0.000 0.445 234 V N -0.343 119.596 119.914 0.042 0.000 2.323 234 V HA -0.274 3.847 4.120 0.001 0.000 0.244 234 V C 2.621 178.628 176.094 -0.144 0.000 1.041 234 V CA 2.098 64.438 62.300 0.066 0.000 1.025 234 V CB -0.686 31.162 31.823 0.041 0.000 0.656 234 V HN 0.561 nan 8.190 nan 0.000 0.451 235 M N -1.005 118.410 119.600 -0.307 0.000 2.159 235 M HA -0.120 4.360 4.480 0.001 0.000 0.263 235 M C 1.404 177.208 176.300 -0.825 0.000 1.063 235 M CA 2.070 56.991 55.300 -0.631 0.000 1.110 235 M CB -0.171 31.883 32.600 -0.910 0.000 1.374 235 M HN 0.354 nan 8.290 nan 0.000 0.411 236 F N -0.363 119.521 119.950 -0.110 0.000 2.654 236 F HA 0.231 4.759 4.527 0.001 0.000 0.303 236 F C 0.328 176.085 175.800 -0.072 0.000 1.099 236 F CA -0.444 57.514 58.000 -0.071 0.000 1.270 236 F CB -0.311 38.700 39.000 0.017 0.000 1.024 236 F HN 0.095 nan 8.300 nan 0.000 0.548 237 Q N 0.631 120.409 119.800 -0.037 0.000 2.443 237 Q HA -0.158 4.182 4.340 0.001 0.000 0.337 237 Q C 0.492 176.553 176.000 0.101 0.000 1.401 237 Q CA 0.613 56.299 55.803 -0.194 0.000 0.943 237 Q CB -1.577 26.935 28.738 -0.378 0.000 1.177 237 Q HN 0.672 nan 8.270 nan 0.000 0.394 238 G N -1.099 107.899 108.800 0.330 0.000 2.772 238 G HA2 0.873 4.834 3.960 0.001 0.000 0.284 238 G HA3 0.873 4.834 3.960 0.001 0.000 0.284 238 G C -1.836 173.227 174.900 0.272 0.000 1.217 238 G CA -0.123 45.171 45.100 0.324 0.000 0.831 238 G HN 0.653 nan 8.290 nan 0.000 0.523 239 A N -1.115 121.706 122.820 0.001 0.000 2.491 239 A HA 0.740 5.061 4.320 0.001 0.000 0.293 239 A C -1.523 175.571 177.584 -0.817 0.000 1.047 239 A CA -0.300 51.437 52.037 -0.501 0.000 0.735 239 A CB 0.877 19.220 19.000 -1.094 0.000 1.281 239 A HN 1.264 nan 8.150 nan 0.000 0.398 240 W N 2.207 122.474 121.300 -1.722 0.000 2.881 240 W HA 0.321 4.981 4.660 0.001 0.000 0.380 240 W C -1.324 174.397 176.519 -1.331 0.000 1.170 240 W CA -0.722 55.661 57.345 -1.603 0.000 1.171 240 W CB 0.797 29.339 29.460 -1.531 0.000 1.464 240 W HN 0.742 nan 8.180 nan 0.000 0.574 241 W N 3.921 124.823 121.300 -0.663 0.000 1.496 241 W HA 0.154 4.814 4.660 0.001 0.000 0.422 241 W C -0.680 175.937 176.519 0.162 0.000 0.638 241 W CA -0.300 56.936 57.345 -0.181 0.000 2.105 241 W CB -1.088 28.294 29.460 -0.130 0.000 1.639 241 W HN 0.027 nan 8.180 nan 0.000 0.304 242 Y N 1.497 122.028 120.300 0.385 0.000 2.610 242 Y HA -0.060 4.491 4.550 0.001 0.000 0.332 242 Y C 1.353 177.490 175.900 0.395 0.000 1.201 242 Y CA 0.807 59.196 58.100 0.482 0.000 1.465 242 Y CB 0.889 39.538 38.460 0.316 0.000 1.283 242 Y HN 0.127 nan 8.280 nan 0.000 0.563 243 K N 1.191 121.936 120.400 0.574 0.000 3.533 243 K HA 0.212 4.533 4.320 0.001 0.000 0.215 243 K C 0.114 176.873 176.600 0.265 0.000 1.143 243 K CA -0.102 56.357 56.287 0.288 0.000 1.479 243 K CB 0.335 32.862 32.500 0.045 0.000 2.075 243 K HN 0.711 nan 8.250 nan 0.000 0.476 244 N N -0.283 118.575 118.700 0.263 0.000 2.628 244 N HA 0.179 4.920 4.740 0.001 0.000 0.299 244 N C -0.702 174.944 175.510 0.227 0.000 1.834 244 N CA -0.353 52.827 53.050 0.216 0.000 0.871 244 N CB 0.648 39.218 38.487 0.139 0.000 1.377 244 N HN 0.228 nan 8.380 nan 0.000 0.493 245 c N -0.556 118.174 118.600 0.216 0.000 2.485 245 c HA 0.293 4.864 4.570 0.001 0.000 0.445 245 c C 0.086 174.494 174.090 0.531 0.000 1.404 245 c CA 0.059 56.575 56.329 0.311 0.000 2.577 245 c CB -0.130 42.524 42.510 0.239 0.000 2.780 245 c HN 0.659 nan 8.230 nan 0.000 0.574 246 H N -1.012 118.186 119.070 0.214 0.000 3.042 246 H HA 0.296 4.853 4.556 0.001 0.000 0.346 246 H C -0.509 174.816 175.328 -0.005 0.000 1.294 246 H CA 0.373 56.632 56.048 0.351 0.000 1.141 246 H CB 0.962 30.967 29.762 0.405 0.000 1.872 246 H HN 0.126 nan 8.280 nan 0.000 0.541 247 T N -0.854 113.825 114.554 0.208 0.000 2.975 247 T HA 0.234 4.584 4.350 0.001 0.000 0.257 247 T C 0.293 175.010 174.700 0.029 0.000 1.003 247 T CA 0.407 62.458 62.100 -0.082 0.000 0.932 247 T CB -0.140 68.402 68.868 -0.545 0.000 1.087 247 T HN 0.669 nan 8.240 nan 0.000 0.512 248 S N 0.860 116.682 115.700 0.203 0.000 2.569 248 S HA 0.739 5.210 4.470 0.001 0.000 0.280 248 S C -0.989 173.094 174.600 -0.861 0.000 1.111 248 S CA -0.840 57.243 58.200 -0.194 0.000 0.887 248 S CB 1.920 64.997 63.200 -0.205 0.000 1.095 248 S HN 0.104 nan 8.310 nan 0.000 0.476 249 N N 0.708 118.802 118.700 -1.010 0.000 2.635 249 N HA 0.266 5.006 4.740 0.001 0.000 0.252 249 N C -0.061 174.923 175.510 -0.875 0.000 1.589 249 N CA -0.167 52.102 53.050 -1.302 0.000 0.828 249 N CB -0.164 37.708 38.487 -1.025 0.000 1.403 249 N HN 0.669 nan 8.380 nan 0.000 0.518 250 L N -0.611 119.961 121.223 -1.086 0.000 2.465 250 L HA 0.110 4.451 4.340 0.001 0.000 0.224 250 L C 0.665 177.408 176.870 -0.213 0.000 1.145 250 L CA 0.587 55.196 54.840 -0.384 0.000 0.834 250 L CB -0.046 41.973 42.059 -0.065 0.000 0.944 250 L HN 0.270 nan 8.230 nan 0.000 0.451 251 N N 0.461 119.042 118.700 -0.197 0.000 2.276 251 N HA 0.086 4.826 4.740 0.001 0.000 0.212 251 N C 0.810 176.363 175.510 0.071 0.000 1.127 251 N CA 0.151 53.244 53.050 0.071 0.000 0.834 251 N CB 0.368 39.057 38.487 0.338 0.000 1.014 251 N HN 0.178 nan 8.380 nan 0.000 0.491 252 G N -0.001 108.751 108.800 -0.080 0.000 2.553 252 G HA2 0.204 4.164 3.960 0.001 0.000 0.278 252 G HA3 0.204 4.164 3.960 0.001 0.000 0.278 252 G C 0.283 175.184 174.900 0.002 0.000 1.349 252 G CA -0.520 44.563 45.100 -0.029 0.000 1.037 252 G HN 0.092 nan 8.290 nan 0.000 0.508 253 R N -1.225 119.257 120.500 -0.030 0.000 2.594 253 R HA 0.051 4.391 4.340 0.001 0.000 0.272 253 R C -0.963 175.334 176.300 -0.005 0.000 1.074 253 R CA -0.306 55.794 56.100 -0.001 0.000 1.105 253 R CB 0.807 31.068 30.300 -0.064 0.000 1.008 253 R HN 0.518 nan 8.270 nan 0.000 0.472 254 Y N 3.315 123.594 120.300 -0.034 0.000 2.594 254 Y HA 0.068 4.619 4.550 0.001 0.000 0.344 254 Y C 0.770 176.651 175.900 -0.032 0.000 1.185 254 Y CA 0.154 58.245 58.100 -0.015 0.000 1.565 254 Y CB -0.114 38.362 38.460 0.026 0.000 1.415 254 Y HN 0.490 nan 8.280 nan 0.000 0.488 255 L N 4.259 125.359 121.223 -0.204 0.000 2.607 255 L HA 0.203 4.543 4.340 0.001 0.000 0.228 255 L C 0.472 177.209 176.870 -0.221 0.000 1.123 255 L CA 0.049 54.777 54.840 -0.187 0.000 0.890 255 L CB -0.121 41.742 42.059 -0.326 0.000 1.103 255 L HN 0.542 nan 8.230 nan 0.000 0.468 256 R N 0.667 120.965 120.500 -0.337 0.000 3.125 256 R HA -0.142 4.199 4.340 0.001 0.000 0.258 256 R C 0.650 176.462 176.300 -0.813 0.000 0.968 256 R CA 0.214 55.989 56.100 -0.541 0.000 0.656 256 R CB -2.223 27.852 30.300 -0.375 0.000 1.251 256 R HN 0.598 nan 8.270 nan 0.000 0.428 257 G N -0.622 107.728 108.800 -0.751 0.000 2.488 257 G HA2 -0.322 3.639 3.960 0.001 0.000 0.237 257 G HA3 -0.322 3.639 3.960 0.001 0.000 0.237 257 G C -0.104 174.268 174.900 -0.879 0.000 1.209 257 G CA -0.167 44.239 45.100 -1.157 0.000 0.929 257 G HN 0.309 nan 8.290 nan 0.000 0.578 258 T N 2.052 116.297 114.554 -0.516 0.000 2.902 258 T HA 0.510 4.861 4.350 0.001 0.000 0.301 258 T C 0.188 174.796 174.700 -0.154 0.000 1.012 258 T CA 1.555 63.517 62.100 -0.229 0.000 1.151 258 T CB 0.080 68.913 68.868 -0.058 0.000 0.946 258 T HN 1.142 nan 8.240 nan 0.000 0.542 259 H N -0.793 118.213 119.070 -0.107 0.000 2.806 259 H HA 0.616 5.173 4.556 0.001 0.000 0.367 259 H C 0.894 176.218 175.328 -0.007 0.000 1.136 259 H CA -1.017 54.986 56.048 -0.073 0.000 1.178 259 H CB 1.047 30.754 29.762 -0.091 0.000 1.718 259 H HN 0.484 nan 8.280 nan 0.000 0.540 260 G N 1.318 110.190 108.800 0.120 0.000 2.511 260 G HA2 -0.047 3.913 3.960 0.001 0.000 0.217 260 G HA3 -0.047 3.913 3.960 0.001 0.000 0.217 260 G C 0.240 175.239 174.900 0.166 0.000 1.133 260 G CA 0.310 45.467 45.100 0.096 0.000 0.792 260 G HN 0.829 nan 8.290 nan 0.000 0.539 261 S N -0.219 115.615 115.700 0.224 0.000 2.576 261 S HA 0.403 4.874 4.470 0.001 0.000 0.276 261 S C -0.467 174.350 174.600 0.362 0.000 1.339 261 S CA -0.784 57.547 58.200 0.218 0.000 1.039 261 S CB 1.187 64.445 63.200 0.097 0.000 0.902 261 S HN 0.136 nan 8.310 nan 0.000 0.516 262 F N 3.137 123.175 119.950 0.147 0.000 2.413 262 F HA 0.496 5.024 4.527 0.001 0.000 0.359 262 F C 1.018 176.985 175.800 0.279 0.000 1.122 262 F CA -0.354 57.748 58.000 0.169 0.000 1.160 262 F CB -0.346 38.707 39.000 0.087 0.000 1.146 262 F HN 1.144 nan 8.300 nan 0.000 0.514 263 A N 4.282 126.944 122.820 -0.264 0.000 2.860 263 A HA -0.329 3.991 4.320 0.001 0.000 0.267 263 A C 0.879 178.547 177.584 0.140 0.000 1.421 263 A CA 1.321 53.186 52.037 -0.287 0.000 0.831 263 A CB -2.671 15.505 19.000 -1.374 0.000 1.041 263 A HN 0.947 nan 8.150 nan 0.000 0.623 264 N N -0.229 118.540 118.700 0.115 0.000 2.204 264 N HA 0.359 5.100 4.740 0.001 0.000 0.219 264 N C 0.589 176.013 175.510 -0.144 0.000 1.151 264 N CA 0.828 53.905 53.050 0.045 0.000 0.867 264 N CB -0.173 38.306 38.487 -0.014 0.000 1.043 264 N HN 0.795 nan 8.380 nan 0.000 0.516 265 G N 0.264 108.940 108.800 -0.208 0.000 2.671 265 G HA2 0.543 4.504 3.960 0.001 0.000 0.275 265 G HA3 0.543 4.504 3.960 0.001 0.000 0.275 265 G C -0.348 174.499 174.900 -0.088 0.000 1.368 265 G CA -0.907 44.045 45.100 -0.247 0.000 1.044 265 G HN 0.182 nan 8.290 nan 0.000 0.543 266 I N 2.273 122.805 120.570 -0.063 0.000 2.349 266 I HA 0.112 4.283 4.170 0.001 0.000 0.302 266 I C -0.475 175.738 176.117 0.160 0.000 1.180 266 I CA -0.216 61.079 61.300 -0.009 0.000 1.405 266 I CB -0.596 37.394 38.000 -0.017 0.000 1.474 266 I HN 0.102 nan 8.210 nan 0.000 0.632 267 N N 5.561 124.327 118.700 0.110 0.000 2.361 267 N HA 0.359 5.099 4.740 0.001 0.000 0.302 267 N C -1.372 174.313 175.510 0.292 0.000 1.074 267 N CA -0.473 52.708 53.050 0.219 0.000 0.850 267 N CB 2.629 41.233 38.487 0.195 0.000 1.228 267 N HN 0.516 nan 8.380 nan 0.000 0.491 268 W N 3.687 125.089 121.300 0.170 0.000 2.543 268 W HA 0.210 4.871 4.660 0.001 0.000 0.318 268 W C 0.864 177.374 176.519 -0.016 0.000 1.002 268 W CA -0.593 56.811 57.345 0.098 0.000 1.302 268 W CB 1.125 30.674 29.460 0.149 0.000 1.299 268 W HN 0.672 nan 8.180 nan 0.000 0.424 269 K N 1.844 122.073 120.400 -0.284 0.000 2.044 269 K HA -0.221 4.099 4.320 0.001 0.000 0.210 269 K C 1.743 178.192 176.600 -0.251 0.000 1.049 269 K CA 2.559 58.557 56.287 -0.482 0.000 0.927 269 K CB -0.115 31.931 32.500 -0.756 0.000 0.713 269 K HN 0.393 nan 8.250 nan 0.000 0.443 270 S N -1.148 114.444 115.700 -0.180 0.000 2.607 270 S HA 0.048 4.519 4.470 0.001 0.000 0.224 270 S C 1.524 176.202 174.600 0.129 0.000 0.969 270 S CA 0.325 58.498 58.200 -0.045 0.000 0.927 270 S CB 0.393 63.556 63.200 -0.061 0.000 0.772 270 S HN 0.454 nan 8.310 nan 0.000 0.533 271 G N 1.792 110.776 108.800 0.307 0.000 2.680 271 G HA2 0.211 4.171 3.960 0.001 0.000 0.224 271 G HA3 0.211 4.171 3.960 0.001 0.000 0.224 271 G C 1.095 176.083 174.900 0.147 0.000 1.454 271 G CA -0.213 45.087 45.100 0.332 0.000 0.900 271 G HN 0.340 nan 8.290 nan 0.000 0.570 272 K N 0.676 121.147 120.400 0.118 0.000 2.413 272 K HA 0.339 4.660 4.320 0.001 0.000 0.204 272 K C 0.817 177.357 176.600 -0.099 0.000 1.041 272 K CA 0.527 56.728 56.287 -0.143 0.000 1.082 272 K CB 1.287 33.472 32.500 -0.524 0.000 0.871 272 K HN 0.677 nan 8.250 nan 0.000 0.535 273 G N 0.831 109.592 108.800 -0.065 0.000 2.660 273 G HA2 -0.290 3.670 3.960 0.001 0.000 0.247 273 G HA3 -0.290 3.670 3.960 0.001 0.000 0.247 273 G C -0.105 174.732 174.900 -0.105 0.000 1.328 273 G CA -0.573 44.441 45.100 -0.144 0.000 0.884 273 G HN 0.091 nan 8.290 nan 0.000 0.531 274 Y N 0.935 121.219 120.300 -0.027 0.000 2.529 274 Y HA 0.225 4.776 4.550 0.001 0.000 0.290 274 Y C 2.258 178.094 175.900 -0.106 0.000 1.177 274 Y CA 0.863 58.912 58.100 -0.085 0.000 1.305 274 Y CB 0.352 38.732 38.460 -0.135 0.000 1.047 274 Y HN 0.426 nan 8.280 nan 0.000 0.522 275 N N -1.120 117.547 118.700 -0.054 0.000 2.365 275 N HA 0.015 4.756 4.740 0.001 0.000 0.257 275 N C -1.336 173.814 175.510 -0.600 0.000 1.287 275 N CA 0.126 52.899 53.050 -0.462 0.000 0.882 275 N CB 0.650 39.035 38.487 -0.171 0.000 1.250 275 N HN 0.153 nan 8.380 nan 0.000 0.507 276 Y N 0.910 120.943 120.300 -0.445 0.000 2.354 276 Y HA 0.285 4.835 4.550 0.001 0.000 0.330 276 Y C -0.839 174.976 175.900 -0.141 0.000 1.011 276 Y CA -0.823 57.103 58.100 -0.291 0.000 1.099 276 Y CB 1.499 39.785 38.460 -0.291 0.000 1.179 276 Y HN -0.186 nan 8.280 nan 0.000 0.442 277 S N 6.085 121.618 115.700 -0.277 0.000 2.422 277 S HA 0.443 4.913 4.470 0.001 0.000 0.308 277 S C -0.959 173.514 174.600 -0.212 0.000 1.097 277 S CA -0.335 57.785 58.200 -0.133 0.000 1.099 277 S CB 0.026 63.147 63.200 -0.133 0.000 0.976 277 S HN 0.575 nan 8.310 nan 0.000 0.471 278 Y N 3.356 123.661 120.300 0.009 0.000 2.607 278 Y HA 0.087 4.638 4.550 0.001 0.000 0.348 278 Y C 1.784 177.523 175.900 -0.269 0.000 1.261 278 Y CA 0.384 58.480 58.100 -0.007 0.000 1.480 278 Y CB 0.581 39.008 38.460 -0.056 0.000 1.358 278 Y HN 0.708 nan 8.280 nan 0.000 0.630 279 K N 0.466 120.636 120.400 -0.382 0.000 2.076 279 K HA 0.075 4.395 4.320 0.001 0.000 0.204 279 K C -0.525 175.970 176.600 -0.174 0.000 1.051 279 K CA 0.880 56.722 56.287 -0.743 0.000 0.949 279 K CB 0.168 31.866 32.500 -1.338 0.000 0.726 279 K HN 0.417 nan 8.250 nan 0.000 0.443 280 V N 0.618 120.430 119.914 -0.171 0.000 2.656 280 V HA 0.294 4.414 4.120 0.001 0.000 0.307 280 V C -0.965 175.024 176.094 -0.175 0.000 1.051 280 V CA -0.886 61.334 62.300 -0.133 0.000 0.893 280 V CB 1.616 33.321 31.823 -0.197 0.000 0.999 280 V HN 0.174 nan 8.190 nan 0.000 0.426 281 S N 3.672 119.274 115.700 -0.163 0.000 2.571 281 S HA 0.682 5.153 4.470 0.001 0.000 0.284 281 S C -1.168 173.293 174.600 -0.231 0.000 1.128 281 S CA -0.547 57.515 58.200 -0.229 0.000 0.970 281 S CB 1.530 64.624 63.200 -0.176 0.000 1.039 281 S HN 0.810 nan 8.310 nan 0.000 0.485 282 E N 3.471 123.505 120.200 -0.276 0.000 2.275 282 E HA 0.428 4.778 4.350 0.001 0.000 0.270 282 E C -1.165 175.210 176.600 -0.375 0.000 0.882 282 E CA -0.478 55.737 56.400 -0.308 0.000 0.758 282 E CB 2.134 31.673 29.700 -0.268 0.000 1.195 282 E HN 0.624 nan 8.360 nan 0.000 0.419 283 M N 3.438 122.726 119.600 -0.520 0.000 2.311 283 M HA 0.454 4.934 4.480 0.001 0.000 0.325 283 M C -0.607 175.170 176.300 -0.871 0.000 1.061 283 M CA -0.657 54.210 55.300 -0.721 0.000 0.957 283 M CB 1.668 33.693 32.600 -0.958 0.000 1.646 283 M HN 0.338 nan 8.290 nan 0.000 0.434 284 K N 1.430 121.561 120.400 -0.449 0.000 2.551 284 K HA 0.832 5.153 4.320 0.001 0.000 0.269 284 K C -1.483 175.272 176.600 0.258 0.000 0.949 284 K CA -0.973 55.268 56.287 -0.078 0.000 0.849 284 K CB 2.282 34.715 32.500 -0.113 0.000 1.411 284 K HN 0.570 nan 8.250 nan 0.000 0.432 285 V N -1.729 118.458 119.914 0.456 0.000 3.040 285 V HA 0.809 4.930 4.120 0.001 0.000 0.312 285 V C -0.934 175.366 176.094 0.344 0.000 1.115 285 V CA -0.943 61.635 62.300 0.464 0.000 0.998 285 V CB 1.913 33.943 31.823 0.345 0.000 1.042 285 V HN 1.025 nan 8.190 nan 0.000 0.433 286 R N 2.193 122.759 120.500 0.109 0.000 2.594 286 R HA 0.561 4.902 4.340 0.001 0.000 0.265 286 R C -3.199 173.010 176.300 -0.152 0.000 1.070 286 R CA -1.697 54.266 56.100 -0.229 0.000 0.909 286 R CB 2.847 32.594 30.300 -0.921 0.000 1.243 286 R HN 0.619 nan 8.270 nan 0.000 0.455 287 P HA 0.078 nan 4.420 nan 0.000 0.262 287 P C -1.297 175.940 177.300 -0.104 0.000 1.182 287 P CA 0.322 63.367 63.100 -0.091 0.000 0.761 287 P CB 1.081 32.724 31.700 -0.095 0.000 0.795 288 A N 0.000 122.792 122.820 -0.046 0.000 2.254 288 A HA 0.000 4.320 4.320 0.001 0.000 0.244 288 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 288 A CB 0.000 19.005 19.000 0.008 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486