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 1rqa_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 L N 5.045 126.285 121.223 0.028 0.000 2.654 2 L HA 0.191 4.530 4.340 -0.001 0.000 0.271 2 L C 1.003 177.889 176.870 0.026 0.000 1.169 2 L CA 0.633 55.499 54.840 0.042 0.000 0.947 2 L CB 0.661 42.761 42.059 0.069 0.000 1.232 2 L HN 0.874 nan 8.230 nan 0.000 0.486 3 S N 3.796 119.508 115.700 0.020 0.000 2.652 3 S HA 0.362 4.831 4.470 -0.001 0.000 0.270 3 S C -1.785 172.821 174.600 0.010 0.000 1.243 3 S CA -1.342 56.865 58.200 0.011 0.000 0.999 3 S CB 1.547 64.751 63.200 0.007 0.000 0.973 3 S HN 0.331 nan 8.310 nan 0.000 0.544 4 P HA -0.062 nan 4.420 nan 0.000 0.216 4 P C 1.617 178.917 177.300 -0.000 0.000 1.150 4 P CA 1.965 65.066 63.100 0.001 0.000 0.837 4 P CB -0.275 31.425 31.700 -0.000 0.000 0.786 5 A N 0.127 122.947 122.820 0.000 0.000 1.865 5 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 5 A C 2.089 179.673 177.584 -0.000 0.000 1.191 5 A CA 2.261 54.297 52.037 -0.001 0.000 0.623 5 A CB -1.523 17.476 19.000 -0.001 0.000 0.826 5 A HN 0.117 nan 8.150 nan 0.000 0.444 6 D N -0.246 120.158 120.400 0.005 0.000 2.104 6 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 6 D C 1.925 178.222 176.300 -0.004 0.000 0.994 6 D CA 1.595 55.602 54.000 0.011 0.000 0.830 6 D CB -0.331 40.487 40.800 0.031 0.000 0.959 6 D HN 0.525 nan 8.370 nan 0.000 0.452 7 K N 0.130 120.527 120.400 -0.005 0.000 2.103 7 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 7 K C 2.177 178.756 176.600 -0.036 0.000 1.048 7 K CA 1.241 57.512 56.287 -0.027 0.000 0.930 7 K CB -0.159 32.334 32.500 -0.012 0.000 0.716 7 K HN 0.092 nan 8.250 nan 0.000 0.444 8 T N 1.267 115.810 114.554 -0.018 0.000 2.777 8 T HA -0.069 4.280 4.350 -0.001 0.000 0.266 8 T C 1.547 176.240 174.700 -0.012 0.000 1.040 8 T CA 1.153 63.246 62.100 -0.013 0.000 1.141 8 T CB -0.221 68.644 68.868 -0.006 0.000 0.868 8 T HN 0.190 nan 8.240 nan 0.000 0.444 9 N N 1.158 119.851 118.700 -0.011 0.000 2.069 9 N HA -0.072 4.668 4.740 -0.001 0.000 0.191 9 N C 2.010 177.517 175.510 -0.006 0.000 1.031 9 N CA 0.809 53.857 53.050 -0.003 0.000 0.852 9 N CB -0.875 37.611 38.487 -0.001 0.000 1.018 9 N HN 0.198 nan 8.380 nan 0.000 0.423 10 V N 1.573 121.454 119.914 -0.055 0.000 2.295 10 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 10 V C 2.217 178.272 176.094 -0.065 0.000 1.049 10 V CA 1.558 63.778 62.300 -0.135 0.000 1.024 10 V CB -0.438 31.144 31.823 -0.401 0.000 0.648 10 V HN 0.300 nan 8.190 nan 0.000 0.447 11 K N 0.121 120.486 120.400 -0.059 0.000 2.063 11 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 11 K C 2.307 178.942 176.600 0.058 0.000 1.048 11 K CA 1.624 57.915 56.287 0.007 0.000 0.928 11 K CB -0.484 32.012 32.500 -0.006 0.000 0.713 11 K HN 0.493 nan 8.250 nan 0.000 0.442 12 A N 1.446 124.289 122.820 0.038 0.000 1.845 12 A HA -0.164 4.155 4.320 -0.001 0.000 0.215 12 A C 2.399 180.021 177.584 0.063 0.000 1.195 12 A CA 2.037 54.098 52.037 0.041 0.000 0.616 12 A CB -1.021 17.995 19.000 0.027 0.000 0.832 12 A HN 0.349 nan 8.150 nan 0.000 0.443 13 A N -1.604 121.268 122.820 0.085 0.000 1.873 13 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 13 A C 2.203 179.866 177.584 0.133 0.000 1.193 13 A CA 1.550 53.656 52.037 0.116 0.000 0.629 13 A CB -1.059 18.039 19.000 0.163 0.000 0.826 13 A HN 0.825 nan 8.150 nan 0.000 0.447 14 W N 0.411 121.698 121.300 -0.022 0.000 2.358 14 W HA -0.136 4.525 4.660 0.000 0.000 0.303 14 W C 2.290 178.810 176.519 0.001 0.000 1.208 14 W CA 1.419 58.757 57.345 -0.011 0.000 1.274 14 W CB -0.472 28.953 29.460 -0.059 0.000 1.138 14 W HN 0.435 nan 8.180 nan 0.000 0.515 15 G N 0.873 109.739 108.800 0.110 0.000 2.469 15 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.219 15 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.219 15 G C 1.558 176.426 174.900 -0.054 0.000 1.150 15 G CA 0.931 46.047 45.100 0.027 0.000 0.763 15 G HN 0.057 nan 8.290 nan 0.000 0.561 16 K N 0.218 120.586 120.400 -0.054 0.000 2.148 16 K HA 0.055 4.374 4.320 -0.001 0.000 0.204 16 K C 2.594 179.105 176.600 -0.148 0.000 1.050 16 K CA 0.441 56.684 56.287 -0.074 0.000 0.942 16 K CB -0.655 31.826 32.500 -0.032 0.000 0.724 16 K HN 0.312 nan 8.250 nan 0.000 0.446 17 V N 0.522 120.278 119.914 -0.264 0.000 2.427 17 V HA -0.147 3.972 4.120 -0.001 0.000 0.248 17 V C 1.770 177.646 176.094 -0.363 0.000 1.051 17 V CA 1.461 63.531 62.300 -0.384 0.000 1.048 17 V CB -1.134 30.214 31.823 -0.792 0.000 0.666 17 V HN 0.556 nan 8.190 nan 0.000 0.456 18 G N 0.500 109.116 108.800 -0.307 0.000 2.652 18 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.318 18 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.318 18 G C 1.071 175.882 174.900 -0.149 0.000 1.295 18 G CA 0.808 45.812 45.100 -0.160 0.000 0.999 18 G HN 1.138 nan 8.290 nan 0.000 0.548 19 A N -0.888 121.895 122.820 -0.062 0.000 2.239 19 A HA 0.209 4.528 4.320 -0.001 0.000 0.209 19 A C 1.690 179.145 177.584 -0.215 0.000 1.171 19 A CA 1.634 53.609 52.037 -0.102 0.000 0.768 19 A CB -0.505 18.444 19.000 -0.085 0.000 0.790 19 A HN 0.711 nan 8.150 nan 0.000 0.478 20 H N -0.983 117.845 119.070 -0.403 0.000 2.551 20 H HA 0.134 4.689 4.556 -0.001 0.000 0.266 20 H C 2.357 177.171 175.328 -0.857 0.000 0.977 20 H CA 0.498 56.156 56.048 -0.650 0.000 1.163 20 H CB 0.139 29.379 29.762 -0.869 0.000 1.381 20 H HN 0.590 nan 8.280 nan 0.000 0.581 21 A N 1.254 123.767 122.820 -0.512 0.000 1.903 21 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 21 A C 2.748 180.242 177.584 -0.149 0.000 1.191 21 A CA 1.818 53.642 52.037 -0.354 0.000 0.638 21 A CB -1.257 17.655 19.000 -0.147 0.000 0.823 21 A HN 0.483 nan 8.150 nan 0.000 0.451 22 G N -0.509 108.217 108.800 -0.123 0.000 2.446 22 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 22 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 22 G C 1.394 176.262 174.900 -0.053 0.000 1.168 22 G CA 1.089 46.157 45.100 -0.054 0.000 0.771 22 G HN 0.710 nan 8.290 nan 0.000 0.551 23 E N -0.348 119.775 120.200 -0.129 0.000 2.077 23 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 23 E C 2.280 178.932 176.600 0.087 0.000 0.989 23 E CA 1.098 57.471 56.400 -0.046 0.000 0.800 23 E CB -0.247 29.404 29.700 -0.082 0.000 0.746 23 E HN 0.526 nan 8.360 nan 0.000 0.452 24 Y N 0.561 120.779 120.300 -0.137 0.000 2.314 24 Y HA 0.001 4.551 4.550 -0.001 0.000 0.293 24 Y C 2.533 178.391 175.900 -0.070 0.000 1.129 24 Y CA 0.780 58.771 58.100 -0.181 0.000 1.201 24 Y CB -1.230 37.093 38.460 -0.229 0.000 0.999 24 Y HN 0.065 nan 8.280 nan 0.000 0.541 25 G N -0.119 108.761 108.800 0.133 0.000 2.421 25 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.216 25 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.216 25 G C 1.977 176.902 174.900 0.042 0.000 1.171 25 G CA 1.271 46.424 45.100 0.089 0.000 0.775 25 G HN 0.438 nan 8.290 nan 0.000 0.543 26 A N 0.558 123.408 122.820 0.050 0.000 1.933 26 A HA -0.009 4.310 4.320 -0.001 0.000 0.218 26 A C 2.157 179.770 177.584 0.049 0.000 1.175 26 A CA 2.012 54.081 52.037 0.053 0.000 0.628 26 A CB -0.431 18.608 19.000 0.064 0.000 0.814 26 A HN 0.506 nan 8.150 nan 0.000 0.444 27 E N -0.065 120.169 120.200 0.056 0.000 2.106 27 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 27 E C 2.098 178.695 176.600 -0.007 0.000 0.984 27 E CA 0.968 57.396 56.400 0.047 0.000 0.806 27 E CB -0.252 29.488 29.700 0.066 0.000 0.750 27 E HN 0.529 nan 8.360 nan 0.000 0.458 28 A N 1.083 123.889 122.820 -0.023 0.000 1.902 28 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 28 A C 2.197 179.703 177.584 -0.130 0.000 1.181 28 A CA 1.128 53.130 52.037 -0.057 0.000 0.623 28 A CB -0.649 18.335 19.000 -0.026 0.000 0.818 28 A HN 0.315 nan 8.150 nan 0.000 0.443 29 L N -0.914 120.207 121.223 -0.170 0.000 2.046 29 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 29 L C 2.710 179.296 176.870 -0.473 0.000 1.077 29 L CA 1.735 56.328 54.840 -0.412 0.000 0.747 29 L CB -0.487 41.399 42.059 -0.288 0.000 0.896 29 L HN 0.545 nan 8.230 nan 0.000 0.432 30 E N 0.401 120.527 120.200 -0.122 0.000 2.051 30 E HA -0.240 4.110 4.350 -0.001 0.000 0.192 30 E C 2.364 178.946 176.600 -0.029 0.000 0.991 30 E CA 1.213 57.629 56.400 0.026 0.000 0.799 30 E CB 0.106 29.858 29.700 0.087 0.000 0.748 30 E HN 0.393 nan 8.360 nan 0.000 0.449 31 R N 0.014 120.476 120.500 -0.063 0.000 2.091 31 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 31 R C 2.534 178.808 176.300 -0.043 0.000 1.136 31 R CA 1.713 57.781 56.100 -0.054 0.000 0.959 31 R CB -0.333 29.934 30.300 -0.055 0.000 0.856 31 R HN 0.304 nan 8.270 nan 0.000 0.437 32 M N 0.028 119.571 119.600 -0.094 0.000 2.086 32 M HA -0.171 4.309 4.480 -0.001 0.000 0.261 32 M C 1.380 177.702 176.300 0.038 0.000 1.067 32 M CA 1.784 57.078 55.300 -0.010 0.000 1.116 32 M CB -0.023 32.451 32.600 -0.209 0.000 1.348 32 M HN 0.023 nan 8.290 nan 0.000 0.407 33 F N 0.504 120.493 119.950 0.064 0.000 2.171 33 F HA -0.142 4.384 4.527 -0.002 0.000 0.300 33 F C 2.094 177.913 175.800 0.033 0.000 1.090 33 F CA 1.126 59.154 58.000 0.047 0.000 1.293 33 F CB -1.043 37.959 39.000 0.003 0.000 1.013 33 F HN 0.151 nan 8.300 nan 0.000 0.486 34 L N -1.389 119.928 121.223 0.157 0.000 2.068 34 L HA -0.150 4.189 4.340 -0.001 0.000 0.204 34 L C 2.448 179.291 176.870 -0.044 0.000 1.076 34 L CA 1.138 56.005 54.840 0.046 0.000 0.753 34 L CB -0.631 41.422 42.059 -0.009 0.000 0.910 34 L HN 0.004 nan 8.230 nan 0.000 0.439 35 S N -0.931 114.680 115.700 -0.148 0.000 2.406 35 S HA 0.023 4.493 4.470 -0.001 0.000 0.228 35 S C 0.193 174.416 174.600 -0.627 0.000 1.020 35 S CA 0.822 58.739 58.200 -0.472 0.000 0.965 35 S CB 0.054 62.794 63.200 -0.767 0.000 0.798 35 S HN 0.171 nan 8.310 nan 0.000 0.488 36 F N 0.464 120.460 119.950 0.077 0.000 2.660 36 F HA 0.395 4.921 4.527 -0.001 0.000 0.352 36 F C -2.346 173.529 175.800 0.125 0.000 1.257 36 F CA -2.373 55.679 58.000 0.087 0.000 1.200 36 F CB 1.164 40.211 39.000 0.078 0.000 1.473 36 F HN -0.071 nan 8.300 nan 0.000 0.561 37 P HA -0.176 nan 4.420 nan 0.000 0.218 37 P C 1.820 179.243 177.300 0.206 0.000 1.146 37 P CA 1.705 64.920 63.100 0.191 0.000 0.813 37 P CB -0.062 31.707 31.700 0.115 0.000 0.778 38 T N -3.872 110.808 114.554 0.210 0.000 2.929 38 T HA -0.140 4.209 4.350 -0.001 0.000 0.271 38 T C 1.608 176.452 174.700 0.239 0.000 1.085 38 T CA 1.802 64.008 62.100 0.177 0.000 1.125 38 T CB -1.717 67.242 68.868 0.151 0.000 0.874 38 T HN 0.230 nan 8.240 nan 0.000 0.494 39 T N -0.275 114.479 114.554 0.335 0.000 3.035 39 T HA 0.108 4.458 4.350 -0.001 0.000 0.268 39 T C 1.761 176.808 174.700 0.579 0.000 1.109 39 T CA 0.424 62.808 62.100 0.473 0.000 1.119 39 T CB -0.390 68.727 68.868 0.415 0.000 0.900 39 T HN 0.426 nan 8.240 nan 0.000 0.503 40 K N 1.399 122.029 120.400 0.383 0.000 2.283 40 K HA -0.064 4.255 4.320 -0.001 0.000 0.202 40 K C 2.578 179.271 176.600 0.155 0.000 1.048 40 K CA 1.552 57.949 56.287 0.184 0.000 0.948 40 K CB -0.446 32.073 32.500 0.033 0.000 0.742 40 K HN 0.683 nan 8.250 nan 0.000 0.458 41 T N -1.805 112.799 114.554 0.084 0.000 2.977 41 T HA -0.150 4.199 4.350 -0.001 0.000 0.271 41 T C 1.487 176.050 174.700 -0.229 0.000 1.105 41 T CA 0.889 62.921 62.100 -0.113 0.000 1.116 41 T CB -0.309 68.405 68.868 -0.257 0.000 0.878 41 T HN 0.188 nan 8.240 nan 0.000 0.509 42 Y N -0.055 120.280 120.300 0.059 0.000 2.511 42 Y HA 0.417 4.966 4.550 -0.001 0.000 0.279 42 Y C 0.462 176.154 175.900 -0.348 0.000 1.157 42 Y CA -0.748 57.265 58.100 -0.145 0.000 1.300 42 Y CB 0.070 38.396 38.460 -0.224 0.000 1.052 42 Y HN 0.242 nan 8.280 nan 0.000 0.529 43 F N 0.144 120.100 119.950 0.010 0.000 2.761 43 F HA 0.342 4.868 4.527 -0.001 0.000 0.367 43 F C -1.835 173.929 175.800 -0.060 0.000 1.386 43 F CA -2.187 55.706 58.000 -0.177 0.000 1.177 43 F CB 0.585 39.282 39.000 -0.506 0.000 1.092 43 F HN -0.111 nan 8.300 nan 0.000 0.517 44 P HA -0.166 nan 4.420 nan 0.000 0.223 44 P C 1.130 178.565 177.300 0.225 0.000 1.151 44 P CA 1.504 64.697 63.100 0.155 0.000 0.787 44 P CB -0.150 31.606 31.700 0.094 0.000 0.788 45 H N -2.856 116.280 119.070 0.110 0.000 2.533 45 H HA 0.219 4.775 4.556 -0.002 0.000 0.271 45 H C -0.169 175.357 175.328 0.330 0.000 1.000 45 H CA -0.796 55.349 56.048 0.161 0.000 1.149 45 H CB -0.934 28.904 29.762 0.128 0.000 1.375 45 H HN -0.009 nan 8.280 nan 0.000 0.582 46 F N 2.161 121.952 119.950 -0.266 0.000 2.425 46 F HA 0.222 4.747 4.527 -0.003 0.000 0.331 46 F C 0.363 176.088 175.800 -0.125 0.000 1.085 46 F CA -1.744 56.121 58.000 -0.224 0.000 1.028 46 F CB 1.445 40.333 39.000 -0.187 0.000 1.177 46 F HN 0.040 nan 8.300 nan 0.000 0.487 47 D N 3.451 123.836 120.400 -0.025 0.000 2.325 47 D HA 0.184 4.824 4.640 -0.001 0.000 0.251 47 D C -0.081 176.207 176.300 -0.021 0.000 1.196 47 D CA 0.164 54.143 54.000 -0.034 0.000 0.866 47 D CB 0.466 41.222 40.800 -0.073 0.000 1.101 47 D HN 0.514 nan 8.370 nan 0.000 0.476 48 L N 2.961 124.171 121.223 -0.021 0.000 2.965 48 L HA 0.148 4.487 4.340 -0.001 0.000 0.254 48 L C 0.797 177.674 176.870 0.012 0.000 1.220 48 L CA -0.444 54.365 54.840 -0.051 0.000 1.023 48 L CB -0.152 41.788 42.059 -0.199 0.000 1.355 48 L HN 0.347 nan 8.230 nan 0.000 0.545 49 S N -1.889 113.827 115.700 0.027 0.000 2.592 49 S HA 0.127 4.596 4.470 -0.001 0.000 0.271 49 S C 0.077 174.745 174.600 0.113 0.000 1.326 49 S CA -0.492 57.743 58.200 0.059 0.000 1.024 49 S CB 0.869 64.088 63.200 0.031 0.000 0.921 49 S HN 0.319 nan 8.310 nan 0.000 0.527 50 H N 1.355 120.440 119.070 0.025 0.000 3.094 50 H HA 0.328 4.883 4.556 -0.002 0.000 0.320 50 H C 1.608 176.950 175.328 0.023 0.000 1.000 50 H CA 1.284 57.352 56.048 0.032 0.000 1.413 50 H CB -0.288 29.489 29.762 0.025 0.000 1.405 50 H HN 1.288 nan 8.280 nan 0.000 0.586 51 G N 3.201 111.923 108.800 -0.130 0.000 2.159 51 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.256 51 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.256 51 G C 0.528 175.378 174.900 -0.082 0.000 0.977 51 G CA 0.516 45.483 45.100 -0.222 0.000 0.652 51 G HN 0.929 nan 8.290 nan 0.000 0.531 52 S N 0.146 115.834 115.700 -0.020 0.000 2.558 52 S HA 0.461 4.930 4.470 -0.001 0.000 0.293 52 S C 1.911 176.486 174.600 -0.041 0.000 1.292 52 S CA 0.763 58.945 58.200 -0.029 0.000 1.063 52 S CB 0.816 64.010 63.200 -0.010 0.000 0.831 52 S HN 1.671 nan 8.310 nan 0.000 0.499 53 A N 4.413 127.192 122.820 -0.068 0.000 1.930 53 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 53 A C 2.154 179.679 177.584 -0.099 0.000 1.175 53 A CA 1.496 53.492 52.037 -0.069 0.000 0.627 53 A CB -0.671 18.287 19.000 -0.071 0.000 0.815 53 A HN 0.945 nan 8.150 nan 0.000 0.443 54 Q N -0.543 119.143 119.800 -0.191 0.000 2.050 54 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 54 Q C 2.159 178.040 176.000 -0.199 0.000 0.980 54 Q CA 1.850 57.425 55.803 -0.380 0.000 0.840 54 Q CB -0.306 27.954 28.738 -0.796 0.000 0.898 54 Q HN 0.476 nan 8.270 nan 0.000 0.424 55 V N 1.158 121.052 119.914 -0.034 0.000 2.343 55 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 55 V C 2.097 178.280 176.094 0.148 0.000 1.051 55 V CA 1.814 64.227 62.300 0.190 0.000 1.036 55 V CB -0.467 31.485 31.823 0.215 0.000 0.654 55 V HN 0.320 nan 8.190 nan 0.000 0.451 56 K N 0.083 120.526 120.400 0.071 0.000 2.020 56 K HA -0.190 4.129 4.320 -0.001 0.000 0.212 56 K C 2.238 178.880 176.600 0.070 0.000 1.050 56 K CA 1.777 58.097 56.287 0.055 0.000 0.929 56 K CB -0.787 31.723 32.500 0.017 0.000 0.714 56 K HN 0.566 nan 8.250 nan 0.000 0.443 57 G N 0.031 108.870 108.800 0.065 0.000 2.422 57 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 57 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 57 G C 1.314 176.327 174.900 0.188 0.000 1.146 57 G CA 1.014 46.167 45.100 0.088 0.000 0.769 57 G HN 0.315 nan 8.290 nan 0.000 0.547 58 H N 0.860 120.006 119.070 0.127 0.000 2.428 58 H HA 0.058 4.613 4.556 -0.003 0.000 0.296 58 H C 2.667 178.104 175.328 0.181 0.000 1.062 58 H CA 1.202 57.389 56.048 0.230 0.000 1.350 58 H CB -0.531 29.506 29.762 0.459 0.000 1.403 58 H HN 0.220 nan 8.280 nan 0.000 0.533 59 G N 0.464 109.323 108.800 0.098 0.000 2.442 59 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.219 59 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.219 59 G C 1.764 176.682 174.900 0.031 0.000 1.141 59 G CA 0.768 45.885 45.100 0.030 0.000 0.763 59 G HN 0.391 nan 8.290 nan 0.000 0.554 60 K N 0.560 120.992 120.400 0.054 0.000 2.057 60 K HA -0.039 4.280 4.320 -0.001 0.000 0.206 60 K C 2.451 179.091 176.600 0.066 0.000 1.050 60 K CA 1.082 57.401 56.287 0.053 0.000 0.935 60 K CB -0.166 32.364 32.500 0.050 0.000 0.715 60 K HN 0.210 nan 8.250 nan 0.000 0.439 61 K N 0.245 120.693 120.400 0.080 0.000 2.147 61 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 61 K C 1.987 178.614 176.600 0.045 0.000 1.049 61 K CA 1.059 57.402 56.287 0.093 0.000 0.936 61 K CB 0.073 32.690 32.500 0.195 0.000 0.722 61 K HN -0.007 nan 8.250 nan 0.000 0.446 62 V N 1.236 121.133 119.914 -0.027 0.000 2.323 62 V HA -0.202 3.918 4.120 -0.001 0.000 0.244 62 V C 2.344 178.480 176.094 0.070 0.000 1.041 62 V CA 1.897 64.188 62.300 -0.015 0.000 1.025 62 V CB -0.535 31.241 31.823 -0.078 0.000 0.656 62 V HN 0.324 nan 8.190 nan 0.000 0.451 63 A N 0.232 123.123 122.820 0.118 0.000 1.883 63 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 63 A C 1.963 179.686 177.584 0.232 0.000 1.186 63 A CA 2.197 54.378 52.037 0.241 0.000 0.624 63 A CB -0.742 18.378 19.000 0.201 0.000 0.822 63 A HN 0.543 nan 8.150 nan 0.000 0.444 64 D N 0.054 120.542 120.400 0.147 0.000 2.182 64 D HA -0.063 4.577 4.640 -0.001 0.000 0.201 64 D C 2.131 178.484 176.300 0.087 0.000 0.986 64 D CA 1.474 55.548 54.000 0.124 0.000 0.847 64 D CB -0.423 40.431 40.800 0.090 0.000 0.942 64 D HN 0.463 nan 8.370 nan 0.000 0.467 65 A N 0.451 123.310 122.820 0.064 0.000 1.930 65 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 65 A C 2.342 179.920 177.584 -0.010 0.000 1.175 65 A CA 0.677 52.728 52.037 0.024 0.000 0.627 65 A CB -0.614 18.403 19.000 0.028 0.000 0.815 65 A HN 0.195 nan 8.150 nan 0.000 0.443 66 L N -0.797 120.417 121.223 -0.015 0.000 2.156 66 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 66 L C 2.702 179.430 176.870 -0.237 0.000 1.095 66 L CA 1.515 56.275 54.840 -0.133 0.000 0.770 66 L CB -0.747 41.179 42.059 -0.221 0.000 0.914 66 L HN 0.330 nan 8.230 nan 0.000 0.439 67 T N -0.570 113.966 114.554 -0.029 0.000 2.708 67 T HA -0.202 4.147 4.350 -0.001 0.000 0.266 67 T C 1.692 176.407 174.700 0.024 0.000 1.037 67 T CA 1.781 63.926 62.100 0.075 0.000 1.146 67 T CB -0.301 68.746 68.868 0.299 0.000 0.865 67 T HN 0.266 nan 8.240 nan 0.000 0.435 68 N N 1.244 119.956 118.700 0.021 0.000 2.149 68 N HA -0.059 4.681 4.740 -0.001 0.000 0.188 68 N C 1.814 177.329 175.510 0.008 0.000 1.019 68 N CA 1.465 54.507 53.050 -0.013 0.000 0.857 68 N CB -0.378 38.055 38.487 -0.090 0.000 0.997 68 N HN 0.386 nan 8.380 nan 0.000 0.426 69 A N -0.445 122.381 122.820 0.009 0.000 1.968 69 A HA 0.013 4.332 4.320 -0.001 0.000 0.217 69 A C 2.374 180.047 177.584 0.149 0.000 1.169 69 A CA 1.096 53.185 52.037 0.087 0.000 0.638 69 A CB -0.605 18.443 19.000 0.079 0.000 0.812 69 A HN 0.161 nan 8.150 nan 0.000 0.446 70 V N -0.004 119.917 119.914 0.012 0.000 2.295 70 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 70 V C 3.047 179.148 176.094 0.011 0.000 1.049 70 V CA 1.943 64.170 62.300 -0.122 0.000 1.024 70 V CB -1.193 30.438 31.823 -0.319 0.000 0.648 70 V HN 0.586 nan 8.190 nan 0.000 0.447 71 A N -0.966 121.911 122.820 0.095 0.000 2.024 71 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 71 A C 1.551 179.203 177.584 0.113 0.000 1.164 71 A CA 1.779 53.901 52.037 0.141 0.000 0.643 71 A CB -0.578 18.566 19.000 0.240 0.000 0.806 71 A HN 0.743 nan 8.150 nan 0.000 0.451 72 H N -2.025 117.052 119.070 0.013 0.000 2.481 72 H HA 0.309 4.864 4.556 -0.002 0.000 0.273 72 H C 1.107 176.452 175.328 0.027 0.000 1.145 72 H CA 0.018 56.077 56.048 0.018 0.000 0.964 72 H CB 0.308 30.080 29.762 0.017 0.000 1.722 72 H HN 0.128 nan 8.280 nan 0.000 0.573 73 V N 0.075 120.053 119.914 0.107 0.000 2.594 73 V HA -0.172 3.947 4.120 -0.001 0.000 0.253 73 V C 1.002 177.140 176.094 0.074 0.000 1.069 73 V CA 1.948 64.313 62.300 0.109 0.000 1.082 73 V CB 0.122 31.989 31.823 0.074 0.000 0.680 73 V HN 0.481 nan 8.190 nan 0.000 0.469 74 D N -0.511 119.912 120.400 0.039 0.000 2.340 74 D HA 0.034 4.674 4.640 -0.001 0.000 0.220 74 D C 0.562 176.880 176.300 0.029 0.000 1.039 74 D CA 0.667 54.682 54.000 0.024 0.000 0.866 74 D CB 0.376 41.177 40.800 0.002 0.000 0.913 74 D HN 0.522 nan 8.370 nan 0.000 0.523 75 D N -0.740 119.692 120.400 0.053 0.000 2.785 75 D HA 0.178 4.817 4.640 -0.001 0.000 0.324 75 D C 1.573 177.920 176.300 0.079 0.000 1.523 75 D CA -0.082 53.955 54.000 0.061 0.000 0.789 75 D CB 0.271 41.114 40.800 0.071 0.000 1.171 75 D HN -0.163 nan 8.370 nan 0.000 0.447 76 M N 0.257 119.895 119.600 0.063 0.000 2.082 76 M HA -0.089 4.391 4.480 -0.001 0.000 0.258 76 M C -0.831 175.473 176.300 0.007 0.000 1.069 76 M CA 1.939 57.263 55.300 0.040 0.000 1.102 76 M CB -1.084 31.523 32.600 0.010 0.000 1.336 76 M HN 0.073 nan 8.290 nan 0.000 0.404 77 P HA -0.164 nan 4.420 nan 0.000 0.214 77 P C 0.557 177.855 177.300 -0.003 0.000 1.169 77 P CA 1.667 64.760 63.100 -0.011 0.000 0.908 77 P CB -0.293 31.402 31.700 -0.009 0.000 0.791 78 N N -0.590 118.119 118.700 0.014 0.000 2.084 78 N HA -0.109 4.630 4.740 -0.001 0.000 0.190 78 N C 1.728 177.244 175.510 0.010 0.000 1.030 78 N CA 1.511 54.572 53.050 0.018 0.000 0.849 78 N CB -0.940 37.569 38.487 0.037 0.000 1.012 78 N HN 0.055 nan 8.380 nan 0.000 0.423 79 A N -0.024 122.806 122.820 0.016 0.000 2.168 79 A HA 0.069 4.388 4.320 -0.001 0.000 0.215 79 A C 1.479 179.015 177.584 -0.080 0.000 1.152 79 A CA 0.811 52.809 52.037 -0.065 0.000 0.716 79 A CB -0.243 18.658 19.000 -0.166 0.000 0.794 79 A HN 0.244 nan 8.150 nan 0.000 0.465 80 L N -0.976 120.222 121.223 -0.043 0.000 2.857 80 L HA 0.102 4.441 4.340 -0.001 0.000 0.249 80 L C 2.185 179.046 176.870 -0.015 0.000 1.172 80 L CA 0.522 55.341 54.840 -0.035 0.000 0.980 80 L CB 0.122 42.152 42.059 -0.047 0.000 1.299 80 L HN 0.438 nan 8.230 nan 0.000 0.535 81 S N 1.461 117.152 115.700 -0.016 0.000 2.368 81 S HA -0.308 4.162 4.470 -0.001 0.000 0.226 81 S C 2.172 176.768 174.600 -0.006 0.000 1.044 81 S CA 2.046 60.238 58.200 -0.014 0.000 1.062 81 S CB 0.070 63.260 63.200 -0.016 0.000 0.931 81 S HN 0.501 nan 8.310 nan 0.000 0.440 82 A N 1.083 123.904 122.820 0.002 0.000 1.933 82 A HA 0.105 4.424 4.320 -0.001 0.000 0.218 82 A C 2.318 179.933 177.584 0.052 0.000 1.175 82 A CA 1.487 53.533 52.037 0.014 0.000 0.628 82 A CB -0.739 18.271 19.000 0.016 0.000 0.814 82 A HN 0.607 nan 8.150 nan 0.000 0.444 83 L N -0.886 120.385 121.223 0.079 0.000 2.156 83 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 83 L C 2.849 179.858 176.870 0.231 0.000 1.095 83 L CA 1.232 56.180 54.840 0.181 0.000 0.770 83 L CB -0.336 41.817 42.059 0.157 0.000 0.914 83 L HN 0.502 nan 8.230 nan 0.000 0.439 84 S N -0.164 115.601 115.700 0.108 0.000 2.368 84 S HA -0.181 4.288 4.470 -0.001 0.000 0.224 84 S C 1.605 176.290 174.600 0.140 0.000 1.029 84 S CA 1.406 59.663 58.200 0.096 0.000 0.988 84 S CB -0.115 63.100 63.200 0.026 0.000 0.838 84 S HN 0.380 nan 8.310 nan 0.000 0.462 85 D N 1.265 121.696 120.400 0.051 0.000 2.104 85 D HA -0.094 4.545 4.640 -0.001 0.000 0.194 85 D C 1.938 178.293 176.300 0.092 0.000 0.994 85 D CA 1.122 55.108 54.000 -0.025 0.000 0.830 85 D CB -0.655 40.076 40.800 -0.116 0.000 0.959 85 D HN 0.394 nan 8.370 nan 0.000 0.452 86 L N 0.214 121.485 121.223 0.080 0.000 2.046 86 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 86 L C 1.955 178.826 176.870 0.002 0.000 1.077 86 L CA 1.953 56.809 54.840 0.027 0.000 0.747 86 L CB -0.459 41.589 42.059 -0.018 0.000 0.896 86 L HN 0.041 nan 8.230 nan 0.000 0.432 87 H N -1.081 118.049 119.070 0.101 0.000 2.384 87 H HA 0.218 4.772 4.556 -0.003 0.000 0.300 87 H C 2.095 177.484 175.328 0.102 0.000 1.057 87 H CA 1.245 57.364 56.048 0.118 0.000 1.370 87 H CB -0.136 29.750 29.762 0.208 0.000 1.417 87 H HN 0.468 nan 8.280 nan 0.000 0.527 88 A N -0.266 122.692 122.820 0.229 0.000 2.021 88 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 88 A C 1.401 178.958 177.584 -0.046 0.000 1.163 88 A CA 1.011 53.101 52.037 0.089 0.000 0.676 88 A CB -0.080 18.964 19.000 0.074 0.000 0.818 88 A HN 0.502 nan 8.150 nan 0.000 0.453 89 H N -1.661 117.424 119.070 0.025 0.000 2.788 89 H HA 0.202 4.762 4.556 0.007 0.000 0.262 89 H C 1.442 176.771 175.328 0.001 0.000 0.968 89 H CA 0.547 56.601 56.048 0.011 0.000 1.218 89 H CB 0.500 30.265 29.762 0.005 0.000 1.443 89 H HN 0.395 nan 8.280 nan 0.000 0.478 90 K N 0.659 121.125 120.400 0.110 0.000 2.172 90 K HA 0.150 4.470 4.320 -0.001 0.000 0.203 90 K C 2.045 178.645 176.600 0.001 0.000 1.040 90 K CA 0.219 56.526 56.287 0.034 0.000 0.974 90 K CB 0.477 32.977 32.500 0.001 0.000 0.857 90 K HN 0.009 nan 8.250 nan 0.000 0.464 91 L N 0.458 121.668 121.223 -0.022 0.000 2.209 91 L HA 0.069 4.408 4.340 -0.001 0.000 0.207 91 L C 0.238 177.138 176.870 0.049 0.000 1.094 91 L CA 0.330 55.153 54.840 -0.028 0.000 0.790 91 L CB -0.200 41.782 42.059 -0.129 0.000 0.932 91 L HN 0.179 nan 8.230 nan 0.000 0.447 92 R N -0.155 120.377 120.500 0.052 0.000 3.267 92 R HA -0.122 4.217 4.340 -0.001 0.000 0.254 92 R C -0.756 175.617 176.300 0.122 0.000 0.993 92 R CA -0.183 55.959 56.100 0.070 0.000 0.670 92 R CB -2.072 28.262 30.300 0.057 0.000 1.125 92 R HN 0.050 nan 8.270 nan 0.000 0.434 93 V N 1.150 121.101 119.914 0.062 0.000 2.508 93 V HA 0.018 4.137 4.120 -0.001 0.000 0.281 93 V C 1.131 177.282 176.094 0.096 0.000 1.041 93 V CA -0.210 62.022 62.300 -0.113 0.000 1.016 93 V CB 1.254 32.931 31.823 -0.243 0.000 0.984 93 V HN 0.237 nan 8.190 nan 0.000 0.478 94 D N 6.721 127.192 120.400 0.118 0.000 2.458 94 D HA 0.058 4.698 4.640 -0.001 0.000 0.243 94 D C -1.541 174.865 176.300 0.177 0.000 1.146 94 D CA -1.265 52.822 54.000 0.146 0.000 0.877 94 D CB 1.959 42.859 40.800 0.168 0.000 1.176 94 D HN 0.253 nan 8.370 nan 0.000 0.461 95 P HA -0.178 nan 4.420 nan 0.000 0.217 95 P C 1.648 179.062 177.300 0.191 0.000 1.151 95 P CA 0.487 63.683 63.100 0.160 0.000 0.849 95 P CB 0.288 31.991 31.700 0.006 0.000 0.787 96 V N -0.364 119.612 119.914 0.102 0.000 2.453 96 V HA -0.311 3.808 4.120 -0.001 0.000 0.252 96 V C 1.748 177.854 176.094 0.020 0.000 1.068 96 V CA 2.249 64.577 62.300 0.048 0.000 1.070 96 V CB -1.405 30.437 31.823 0.032 0.000 0.664 96 V HN 0.206 nan 8.190 nan 0.000 0.461 97 N N -0.745 117.973 118.700 0.030 0.000 2.309 97 N HA -0.087 4.652 4.740 -0.001 0.000 0.182 97 N C 1.533 176.927 175.510 -0.193 0.000 1.018 97 N CA 1.080 54.067 53.050 -0.105 0.000 0.876 97 N CB -0.240 38.141 38.487 -0.177 0.000 0.972 97 N HN 0.466 nan 8.380 nan 0.000 0.434 98 F N 1.372 121.262 119.950 -0.099 0.000 2.186 98 F HA 0.002 4.528 4.527 -0.002 0.000 0.299 98 F C 2.011 177.756 175.800 -0.091 0.000 1.090 98 F CA 0.910 58.850 58.000 -0.100 0.000 1.307 98 F CB -0.115 38.818 39.000 -0.112 0.000 1.019 98 F HN -0.073 nan 8.300 nan 0.000 0.489 99 K N 0.290 120.731 120.400 0.068 0.000 2.147 99 K HA -0.141 4.178 4.320 -0.001 0.000 0.205 99 K C 1.936 178.492 176.600 -0.073 0.000 1.049 99 K CA 1.258 57.544 56.287 -0.003 0.000 0.936 99 K CB -0.397 32.084 32.500 -0.033 0.000 0.722 99 K HN 0.327 nan 8.250 nan 0.000 0.446 100 L N 0.313 121.421 121.223 -0.191 0.000 2.072 100 L HA -0.124 4.215 4.340 -0.001 0.000 0.205 100 L C 2.380 179.185 176.870 -0.109 0.000 1.079 100 L CA 0.363 54.986 54.840 -0.361 0.000 0.752 100 L CB -0.428 41.246 42.059 -0.641 0.000 0.906 100 L HN 0.125 nan 8.230 nan 0.000 0.436 101 L N -0.411 120.751 121.223 -0.101 0.000 2.093 101 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 101 L C 2.548 179.421 176.870 0.004 0.000 1.085 101 L CA 1.674 56.473 54.840 -0.068 0.000 0.755 101 L CB -0.481 41.492 42.059 -0.144 0.000 0.904 101 L HN 0.072 nan 8.230 nan 0.000 0.435 102 S N -1.207 114.514 115.700 0.035 0.000 2.368 102 S HA -0.271 4.199 4.470 -0.001 0.000 0.225 102 S C 1.939 176.619 174.600 0.135 0.000 1.030 102 S CA 1.459 59.708 58.200 0.082 0.000 0.999 102 S CB -0.691 62.559 63.200 0.084 0.000 0.844 102 S HN 0.772 nan 8.310 nan 0.000 0.459 103 H N 0.707 119.810 119.070 0.055 0.000 2.353 103 H HA -0.071 4.484 4.556 -0.002 0.000 0.300 103 H C 2.111 177.494 175.328 0.092 0.000 1.090 103 H CA 1.778 57.882 56.048 0.095 0.000 1.327 103 H CB -0.785 29.038 29.762 0.101 0.000 1.383 103 H HN 0.355 nan 8.280 nan 0.000 0.508 104 C N 0.266 119.573 119.300 0.012 0.000 2.422 104 C HA -0.088 4.372 4.460 -0.001 0.000 0.279 104 C C 2.794 177.734 174.990 -0.084 0.000 1.305 104 C CA 0.573 59.550 59.018 -0.067 0.000 1.757 104 C CB -1.098 26.666 27.740 0.039 0.000 1.962 104 C HN 0.574 nan 8.230 nan 0.000 0.499 105 L N 0.444 121.657 121.223 -0.017 0.000 2.027 105 L HA -0.073 4.267 4.340 -0.001 0.000 0.206 105 L C 2.401 179.262 176.870 -0.016 0.000 1.074 105 L CA 1.833 56.685 54.840 0.020 0.000 0.745 105 L CB -1.438 40.682 42.059 0.101 0.000 0.898 105 L HN 0.363 nan 8.230 nan 0.000 0.433 106 L N -1.491 119.735 121.223 0.005 0.000 2.079 106 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 106 L C 2.533 179.240 176.870 -0.272 0.000 1.081 106 L CA 0.698 55.531 54.840 -0.013 0.000 0.752 106 L CB -0.676 41.463 42.059 0.133 0.000 0.896 106 L HN 0.063 nan 8.230 nan 0.000 0.433 107 V N -0.513 119.220 119.914 -0.301 0.000 2.343 107 V HA -0.296 3.823 4.120 -0.001 0.000 0.247 107 V C 2.564 178.469 176.094 -0.315 0.000 1.051 107 V CA 2.392 64.487 62.300 -0.342 0.000 1.036 107 V CB -0.719 30.907 31.823 -0.327 0.000 0.654 107 V HN 0.489 nan 8.190 nan 0.000 0.451 108 T N 0.487 114.896 114.554 -0.242 0.000 2.652 108 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 108 T C 1.890 176.383 174.700 -0.344 0.000 1.039 108 T CA 1.704 63.670 62.100 -0.224 0.000 1.153 108 T CB -0.345 68.399 68.868 -0.207 0.000 0.863 108 T HN 0.298 nan 8.240 nan 0.000 0.428 109 L N 0.747 121.745 121.223 -0.374 0.000 2.042 109 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 109 L C 3.052 179.591 176.870 -0.552 0.000 1.076 109 L CA 1.243 55.846 54.840 -0.394 0.000 0.749 109 L CB -0.716 41.258 42.059 -0.141 0.000 0.893 109 L HN 0.256 nan 8.230 nan 0.000 0.432 110 A N 0.044 122.302 122.820 -0.936 0.000 1.902 110 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 110 A C 2.482 179.765 177.584 -0.502 0.000 1.181 110 A CA 1.726 53.082 52.037 -1.135 0.000 0.623 110 A CB -0.636 17.650 19.000 -1.190 0.000 0.818 110 A HN 0.406 nan 8.150 nan 0.000 0.443 111 A N -2.071 120.528 122.820 -0.368 0.000 2.066 111 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 111 A C 1.864 179.263 177.584 -0.307 0.000 1.157 111 A CA 1.334 53.203 52.037 -0.280 0.000 0.670 111 A CB -0.567 18.289 19.000 -0.239 0.000 0.804 111 A HN 0.717 nan 8.150 nan 0.000 0.453 112 H N -2.196 116.666 119.070 -0.346 0.000 3.046 112 H HA 0.356 4.911 4.556 -0.001 0.000 0.262 112 H C -0.302 174.907 175.328 -0.198 0.000 1.044 112 H CA 0.121 55.993 56.048 -0.293 0.000 1.209 112 H CB 0.643 30.082 29.762 -0.538 0.000 1.507 112 H HN 0.275 nan 8.280 nan 0.000 0.507 113 L N 2.285 123.458 121.223 -0.083 0.000 2.783 113 L HA 0.211 4.550 4.340 -0.001 0.000 0.265 113 L C -1.954 174.915 176.870 -0.001 0.000 1.398 113 L CA -1.250 53.572 54.840 -0.029 0.000 0.802 113 L CB 1.528 43.585 42.059 -0.004 0.000 1.126 113 L HN -0.051 nan 8.230 nan 0.000 0.529 114 P HA -0.135 nan 4.420 nan 0.000 0.218 114 P C 1.511 178.848 177.300 0.063 0.000 1.149 114 P CA 1.114 64.222 63.100 0.013 0.000 0.817 114 P CB 0.434 32.123 31.700 -0.019 0.000 0.785 115 A N 0.080 122.925 122.820 0.041 0.000 1.929 115 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 115 A C 2.023 179.644 177.584 0.063 0.000 1.176 115 A CA 1.482 53.545 52.037 0.043 0.000 0.628 115 A CB -1.014 18.000 19.000 0.022 0.000 0.816 115 A HN 0.116 nan 8.150 nan 0.000 0.444 116 E N -1.410 118.838 120.200 0.080 0.000 2.299 116 E HA 0.076 4.425 4.350 -0.001 0.000 0.193 116 E C 0.195 176.875 176.600 0.133 0.000 0.998 116 E CA 0.031 56.484 56.400 0.089 0.000 0.851 116 E CB -0.128 29.619 29.700 0.078 0.000 0.795 116 E HN 0.519 nan 8.360 nan 0.000 0.492 117 F N 2.632 122.581 119.950 -0.003 0.000 2.666 117 F HA 0.079 4.605 4.527 -0.002 0.000 0.362 117 F C 0.290 176.105 175.800 0.024 0.000 1.190 117 F CA -0.373 57.626 58.000 -0.003 0.000 1.328 117 F CB -0.689 38.284 39.000 -0.046 0.000 1.682 117 F HN -0.197 nan 8.300 nan 0.000 0.623 118 T N 0.405 114.908 114.554 -0.084 0.000 2.849 118 T HA 0.266 4.615 4.350 -0.001 0.000 0.284 118 T C -1.580 173.034 174.700 -0.145 0.000 1.004 118 T CA -1.766 60.294 62.100 -0.067 0.000 1.021 118 T CB 1.289 70.138 68.868 -0.032 0.000 1.013 118 T HN 0.059 nan 8.240 nan 0.000 0.527 119 P HA -0.061 nan 4.420 nan 0.000 0.217 119 P C 1.504 178.754 177.300 -0.083 0.000 1.148 119 P CA 1.365 64.426 63.100 -0.065 0.000 0.828 119 P CB -0.246 31.435 31.700 -0.032 0.000 0.783 120 A N -0.825 121.955 122.820 -0.066 0.000 1.897 120 A HA -0.100 4.219 4.320 -0.001 0.000 0.215 120 A C 2.308 179.859 177.584 -0.055 0.000 1.181 120 A CA 1.429 53.435 52.037 -0.052 0.000 0.620 120 A CB -1.517 17.464 19.000 -0.032 0.000 0.821 120 A HN 0.019 nan 8.150 nan 0.000 0.443 121 V N -0.234 119.635 119.914 -0.075 0.000 2.407 121 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 121 V C 2.385 178.421 176.094 -0.096 0.000 1.055 121 V CA 2.295 64.554 62.300 -0.069 0.000 1.049 121 V CB -1.078 30.703 31.823 -0.070 0.000 0.662 121 V HN 0.843 nan 8.190 nan 0.000 0.455 122 H N 0.263 119.089 119.070 -0.406 0.000 2.267 122 H HA -0.203 4.352 4.556 -0.002 0.000 0.297 122 H C 2.305 177.541 175.328 -0.153 0.000 1.080 122 H CA 1.565 57.317 56.048 -0.493 0.000 1.278 122 H CB 0.024 29.398 29.762 -0.645 0.000 1.365 122 H HN 0.401 nan 8.280 nan 0.000 0.489 123 A N 0.261 123.056 122.820 -0.043 0.000 1.892 123 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 123 A C 2.614 180.214 177.584 0.027 0.000 1.188 123 A CA 2.096 54.099 52.037 -0.056 0.000 0.631 123 A CB -1.000 17.951 19.000 -0.081 0.000 0.822 123 A HN 0.529 nan 8.150 nan 0.000 0.447 124 S N -0.253 115.466 115.700 0.032 0.000 2.359 124 S HA -0.122 4.347 4.470 -0.001 0.000 0.224 124 S C 1.846 176.524 174.600 0.130 0.000 1.035 124 S CA 1.554 59.790 58.200 0.060 0.000 1.018 124 S CB -0.514 62.705 63.200 0.031 0.000 0.876 124 S HN 0.495 nan 8.310 nan 0.000 0.448 125 L N 1.049 122.366 121.223 0.156 0.000 2.079 125 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 125 L C 2.338 179.376 176.870 0.281 0.000 1.081 125 L CA 1.539 56.535 54.840 0.260 0.000 0.752 125 L CB -0.548 41.679 42.059 0.280 0.000 0.896 125 L HN 0.317 nan 8.230 nan 0.000 0.433 126 D N -0.034 120.503 120.400 0.228 0.000 2.117 126 D HA -0.193 4.446 4.640 -0.001 0.000 0.197 126 D C 2.158 178.531 176.300 0.121 0.000 0.987 126 D CA 1.309 55.420 54.000 0.186 0.000 0.829 126 D CB 0.187 41.084 40.800 0.162 0.000 0.961 126 D HN 0.114 nan 8.370 nan 0.000 0.460 127 K N -0.870 119.596 120.400 0.110 0.000 2.148 127 K HA -0.071 4.248 4.320 -0.001 0.000 0.204 127 K C 1.875 178.532 176.600 0.096 0.000 1.050 127 K CA 0.702 57.034 56.287 0.076 0.000 0.942 127 K CB -0.249 32.288 32.500 0.062 0.000 0.724 127 K HN 0.181 nan 8.250 nan 0.000 0.446 128 F N 1.653 121.609 119.950 0.009 0.000 2.102 128 F HA -0.155 4.371 4.527 -0.002 0.000 0.298 128 F C 1.592 177.381 175.800 -0.019 0.000 1.105 128 F CA 1.410 59.403 58.000 -0.012 0.000 1.239 128 F CB -0.237 38.754 39.000 -0.015 0.000 0.991 128 F HN -0.123 nan 8.300 nan 0.000 0.474 129 L N -0.183 120.954 121.223 -0.144 0.000 2.141 129 L HA -0.116 4.224 4.340 -0.001 0.000 0.209 129 L C 2.748 179.509 176.870 -0.180 0.000 1.094 129 L CA 0.927 55.621 54.840 -0.244 0.000 0.763 129 L CB -1.065 40.983 42.059 -0.019 0.000 0.908 129 L HN 0.266 nan 8.230 nan 0.000 0.437 130 A N -0.597 122.166 122.820 -0.095 0.000 1.902 130 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 130 A C 2.507 180.007 177.584 -0.139 0.000 1.181 130 A CA 2.038 54.025 52.037 -0.084 0.000 0.623 130 A CB -0.516 18.461 19.000 -0.038 0.000 0.818 130 A HN 0.365 nan 8.150 nan 0.000 0.443 131 S N -0.456 115.146 115.700 -0.162 0.000 2.368 131 S HA -0.114 4.355 4.470 -0.001 0.000 0.224 131 S C 1.883 176.346 174.600 -0.228 0.000 1.029 131 S CA 1.324 59.428 58.200 -0.161 0.000 0.988 131 S CB -0.447 62.684 63.200 -0.115 0.000 0.838 131 S HN 0.330 nan 8.310 nan 0.000 0.462 132 V N 1.846 121.548 119.914 -0.353 0.000 2.343 132 V HA -0.176 3.943 4.120 -0.001 0.000 0.247 132 V C 2.430 178.358 176.094 -0.277 0.000 1.051 132 V CA 1.925 64.018 62.300 -0.346 0.000 1.036 132 V CB -0.887 30.652 31.823 -0.475 0.000 0.654 132 V HN 0.435 nan 8.190 nan 0.000 0.451 133 S N -0.498 115.050 115.700 -0.254 0.000 2.368 133 S HA -0.218 4.252 4.470 -0.001 0.000 0.225 133 S C 2.076 176.415 174.600 -0.433 0.000 1.030 133 S CA 1.957 59.952 58.200 -0.341 0.000 0.999 133 S CB -0.488 62.614 63.200 -0.163 0.000 0.844 133 S HN 0.673 nan 8.310 nan 0.000 0.459 134 T N 2.120 116.510 114.554 -0.274 0.000 2.720 134 T HA -0.080 4.269 4.350 -0.001 0.000 0.268 134 T C 1.900 176.471 174.700 -0.215 0.000 1.037 134 T CA 1.320 63.286 62.100 -0.224 0.000 1.144 134 T CB -0.416 68.362 68.868 -0.149 0.000 0.864 134 T HN 0.185 nan 8.240 nan 0.000 0.444 135 V N 1.289 121.085 119.914 -0.197 0.000 2.427 135 V HA -0.027 4.092 4.120 -0.001 0.000 0.248 135 V C 2.333 178.328 176.094 -0.165 0.000 1.051 135 V CA 1.254 63.464 62.300 -0.149 0.000 1.048 135 V CB -0.524 31.225 31.823 -0.123 0.000 0.666 135 V HN 0.468 nan 8.190 nan 0.000 0.456 136 L N 0.525 121.591 121.223 -0.261 0.000 2.395 136 L HA -0.042 4.297 4.340 -0.001 0.000 0.218 136 L C 2.155 178.835 176.870 -0.317 0.000 1.130 136 L CA 1.660 56.337 54.840 -0.272 0.000 0.826 136 L CB -0.609 41.235 42.059 -0.359 0.000 0.941 136 L HN 0.578 nan 8.230 nan 0.000 0.451 137 T N -5.631 108.679 114.554 -0.407 0.000 3.044 137 T HA 0.041 4.391 4.350 -0.001 0.000 0.260 137 T C 1.802 176.403 174.700 -0.164 0.000 1.019 137 T CA 0.391 62.300 62.100 -0.318 0.000 0.921 137 T CB 0.285 68.890 68.868 -0.438 0.000 1.053 137 T HN 0.276 nan 8.240 nan 0.000 0.533 138 S N 2.910 118.538 115.700 -0.120 0.000 2.338 138 S HA -0.062 4.408 4.470 -0.001 0.000 0.218 138 S C 1.392 175.979 174.600 -0.021 0.000 1.032 138 S CA 0.507 58.665 58.200 -0.069 0.000 0.999 138 S CB -0.689 62.478 63.200 -0.055 0.000 0.905 138 S HN 0.510 nan 8.310 nan 0.000 0.439 139 K N 1.668 122.109 120.400 0.068 0.000 3.322 139 K HA 0.236 4.555 4.320 -0.001 0.000 0.291 139 K C 1.379 177.915 176.600 -0.106 0.000 1.131 139 K CA 0.438 56.824 56.287 0.166 0.000 1.185 139 K CB -1.179 31.578 32.500 0.428 0.000 1.338 139 K HN 0.620 nan 8.250 nan 0.000 0.380 140 Y N 1.601 121.790 120.300 -0.185 0.000 2.184 140 Y HA -0.074 4.475 4.550 -0.001 0.000 0.290 140 Y C 1.266 177.012 175.900 -0.257 0.000 1.129 140 Y CA 1.057 58.979 58.100 -0.298 0.000 1.144 140 Y CB -0.356 38.012 38.460 -0.155 0.000 0.995 140 Y HN 0.356 nan 8.280 nan 0.000 0.513 141 R N 0.000 120.422 120.500 -0.129 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.055 56.100 -0.076 0.000 0.921 141 R CB 0.000 30.264 30.300 -0.060 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535