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 3o2r_1_D DATA FIRST_RESID 3 DATA SEQUENCE NIEKLEQSLT YEFKDKNLLI HALTHKSFKK SYNNERLEFL GDAVLDLVVG DATA SEQUENCE EYLFHKFAKD AEGDLSKLRA ALVNEKSFAK IANSLNLGDF ILMSVAEENN DATA SEQUENCE GGKEKPSILS DALEAIIGAI HLEAGFEFAK TIALRLIEKN FPXI 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.660 175.510 0.250 0.000 1.280 3 N CA 0.000 53.148 53.050 0.163 0.000 0.885 3 N CB 0.000 38.584 38.487 0.162 0.000 1.341 4 I N -0.115 120.553 120.570 0.163 0.000 2.623 4 I HA -0.130 4.060 4.170 0.034 0.000 0.261 4 I C 1.866 177.946 176.117 -0.061 0.000 1.204 4 I CA 1.687 62.982 61.300 -0.009 0.000 1.444 4 I CB -0.220 37.742 38.000 -0.064 0.000 1.094 4 I HN 0.064 nan 8.210 nan 0.000 0.451 5 E N 2.321 122.534 120.200 0.023 0.000 2.118 5 E HA -0.234 4.136 4.350 0.034 0.000 0.195 5 E C 2.032 178.637 176.600 0.008 0.000 0.992 5 E CA 1.752 58.161 56.400 0.015 0.000 0.804 5 E CB -0.156 29.564 29.700 0.033 0.000 0.741 5 E HN 0.568 nan 8.360 nan 0.000 0.458 6 K N -0.448 119.987 120.400 0.057 0.000 2.097 6 K HA -0.139 4.201 4.320 0.034 0.000 0.206 6 K C 2.070 178.649 176.600 -0.034 0.000 1.049 6 K CA 1.161 57.497 56.287 0.081 0.000 0.933 6 K CB -0.246 32.399 32.500 0.243 0.000 0.717 6 K HN 0.154 nan 8.250 nan 0.000 0.442 7 L N 1.916 122.958 121.223 -0.302 0.000 2.056 7 L HA -0.142 4.219 4.340 0.034 0.000 0.207 7 L C 1.752 178.518 176.870 -0.173 0.000 1.078 7 L CA 1.790 56.343 54.840 -0.478 0.000 0.749 7 L CB -0.286 41.131 42.059 -1.068 0.000 0.901 7 L HN 0.112 nan 8.230 nan 0.000 0.433 8 E N -0.995 119.147 120.200 -0.097 0.000 2.077 8 E HA -0.242 4.129 4.350 0.034 0.000 0.193 8 E C 2.148 178.757 176.600 0.016 0.000 0.989 8 E CA 1.243 57.655 56.400 0.020 0.000 0.800 8 E CB -0.115 29.609 29.700 0.041 0.000 0.746 8 E HN 0.539 nan 8.360 nan 0.000 0.452 9 Q N 0.240 120.040 119.800 0.001 0.000 2.084 9 Q HA -0.116 4.245 4.340 0.034 0.000 0.202 9 Q C 2.397 178.409 176.000 0.021 0.000 0.978 9 Q CA 1.194 57.005 55.803 0.013 0.000 0.844 9 Q CB -0.298 28.451 28.738 0.017 0.000 0.898 9 Q HN 0.155 nan 8.270 nan 0.000 0.426 10 S N 1.053 116.760 115.700 0.013 0.000 2.382 10 S HA -0.073 4.417 4.470 0.034 0.000 0.228 10 S C 2.054 176.671 174.600 0.028 0.000 1.027 10 S CA 0.824 59.036 58.200 0.021 0.000 0.991 10 S CB -0.162 63.048 63.200 0.017 0.000 0.823 10 S HN 0.281 nan 8.310 nan 0.000 0.469 11 L N 1.272 122.515 121.223 0.034 0.000 2.313 11 L HA -0.008 4.352 4.340 0.034 0.000 0.214 11 L C 1.512 178.437 176.870 0.093 0.000 1.119 11 L CA 1.138 56.015 54.840 0.062 0.000 0.809 11 L CB -0.779 41.335 42.059 0.092 0.000 0.933 11 L HN 0.577 nan 8.230 nan 0.000 0.449 12 T N -4.581 110.023 114.554 0.084 0.000 4.712 12 T HA -0.336 4.034 4.350 0.034 0.000 0.304 12 T C -0.239 174.547 174.700 0.143 0.000 1.250 12 T CA 0.884 63.039 62.100 0.092 0.000 2.371 12 T CB -2.598 66.323 68.868 0.090 0.000 1.829 12 T HN 0.375 nan 8.240 nan 0.000 0.953 13 Y N 0.905 121.191 120.300 -0.024 0.000 2.346 13 Y HA 0.577 5.149 4.550 0.036 0.000 0.332 13 Y C -0.801 175.036 175.900 -0.104 0.000 0.985 13 Y CA -1.230 56.792 58.100 -0.129 0.000 1.112 13 Y CB 1.639 39.922 38.460 -0.295 0.000 1.170 13 Y HN 0.207 nan 8.280 nan 0.000 0.447 14 E N 6.353 126.146 120.200 -0.679 0.000 2.109 14 E HA 0.168 4.539 4.350 0.034 0.000 0.278 14 E C -1.169 175.044 176.600 -0.646 0.000 0.954 14 E CA -0.517 55.635 56.400 -0.413 0.000 0.779 14 E CB 1.006 30.548 29.700 -0.264 0.000 1.093 14 E HN 0.519 nan 8.360 nan 0.000 0.401 15 F N 2.670 122.455 119.950 -0.275 0.000 2.484 15 F HA 0.029 4.575 4.527 0.032 0.000 0.360 15 F C 1.844 177.579 175.800 -0.108 0.000 1.101 15 F CA 0.069 58.009 58.000 -0.101 0.000 1.251 15 F CB 0.711 39.742 39.000 0.052 0.000 1.132 15 F HN 0.166 nan 8.300 nan 0.000 0.570 16 K N 0.723 121.153 120.400 0.049 0.000 2.044 16 K HA -0.083 4.257 4.320 0.034 0.000 0.204 16 K C 0.229 176.895 176.600 0.110 0.000 1.049 16 K CA 1.003 57.315 56.287 0.042 0.000 0.945 16 K CB -0.216 32.292 32.500 0.013 0.000 0.724 16 K HN 0.475 nan 8.250 nan 0.000 0.440 17 D N 1.481 121.995 120.400 0.190 0.000 2.443 17 D HA 0.073 4.734 4.640 0.034 0.000 0.221 17 D C 0.564 176.967 176.300 0.172 0.000 1.097 17 D CA -0.113 53.986 54.000 0.164 0.000 0.865 17 D CB 0.803 41.698 40.800 0.159 0.000 1.034 17 D HN -0.240 nan 8.370 nan 0.000 0.511 18 K N 2.661 123.121 120.400 0.100 0.000 2.147 18 K HA -0.086 4.254 4.320 0.034 0.000 0.205 18 K C 1.238 177.820 176.600 -0.029 0.000 1.049 18 K CA 0.572 56.875 56.287 0.027 0.000 0.936 18 K CB -0.085 32.429 32.500 0.024 0.000 0.722 18 K HN 0.442 nan 8.250 nan 0.000 0.446 19 N N 1.216 119.934 118.700 0.031 0.000 2.289 19 N HA -0.102 4.658 4.740 0.034 0.000 0.184 19 N C 1.901 177.468 175.510 0.095 0.000 1.016 19 N CA 0.684 53.773 53.050 0.065 0.000 0.872 19 N CB -0.151 38.387 38.487 0.085 0.000 0.973 19 N HN 0.191 nan 8.380 nan 0.000 0.433 20 L N 0.198 121.455 121.223 0.055 0.000 2.017 20 L HA -0.158 4.203 4.340 0.034 0.000 0.208 20 L C 2.274 179.027 176.870 -0.195 0.000 1.073 20 L CA 0.698 55.560 54.840 0.037 0.000 0.745 20 L CB -0.366 41.776 42.059 0.140 0.000 0.894 20 L HN 0.141 nan 8.230 nan 0.000 0.432 21 L N -0.141 120.730 121.223 -0.587 0.000 2.046 21 L HA -0.215 4.145 4.340 0.034 0.000 0.208 21 L C 2.406 179.111 176.870 -0.275 0.000 1.077 21 L CA 1.717 56.107 54.840 -0.750 0.000 0.747 21 L CB -0.537 40.869 42.059 -1.089 0.000 0.896 21 L HN 0.069 nan 8.230 nan 0.000 0.432 22 I N -0.462 120.028 120.570 -0.132 0.000 2.151 22 I HA -0.378 3.813 4.170 0.034 0.000 0.243 22 I C 2.555 178.733 176.117 0.101 0.000 1.080 22 I CA 1.900 63.205 61.300 0.009 0.000 1.339 22 I CB -1.459 36.586 38.000 0.076 0.000 1.039 22 I HN 0.531 nan 8.210 nan 0.000 0.409 23 H N 0.543 119.618 119.070 0.009 0.000 2.319 23 H HA -0.164 4.413 4.556 0.035 0.000 0.299 23 H C 2.241 177.470 175.328 -0.166 0.000 1.092 23 H CA 1.440 57.411 56.048 -0.128 0.000 1.302 23 H CB 0.337 29.996 29.762 -0.171 0.000 1.373 23 H HN 0.335 nan 8.280 nan 0.000 0.497 24 A N 0.439 123.245 122.820 -0.023 0.000 1.972 24 A HA -0.114 4.226 4.320 0.034 0.000 0.219 24 A C 2.203 179.760 177.584 -0.045 0.000 1.169 24 A CA 1.158 53.145 52.037 -0.083 0.000 0.635 24 A CB -0.469 18.463 19.000 -0.113 0.000 0.810 24 A HN 0.448 nan 8.150 nan 0.000 0.446 25 L N -0.183 121.021 121.223 -0.033 0.000 2.591 25 L HA 0.042 4.403 4.340 0.034 0.000 0.228 25 L C 0.097 176.957 176.870 -0.017 0.000 1.133 25 L CA 0.062 54.891 54.840 -0.018 0.000 0.880 25 L CB -0.081 41.966 42.059 -0.021 0.000 1.033 25 L HN 0.108 nan 8.230 nan 0.000 0.450 26 T N 0.153 114.714 114.554 0.011 0.000 2.794 26 T HA 0.091 4.461 4.350 0.034 0.000 0.304 26 T C 0.132 174.875 174.700 0.072 0.000 0.973 26 T CA -0.246 61.871 62.100 0.027 0.000 0.972 26 T CB -0.057 68.900 68.868 0.149 0.000 0.952 26 T HN 0.127 nan 8.240 nan 0.000 0.509 27 H N 3.688 122.752 119.070 -0.010 0.000 2.771 27 H HA 0.045 4.620 4.556 0.031 0.000 0.364 27 H C 1.412 176.800 175.328 0.101 0.000 1.133 27 H CA 0.178 56.248 56.048 0.036 0.000 1.423 27 H CB 0.906 30.682 29.762 0.023 0.000 1.425 27 H HN 0.658 nan 8.280 nan 0.000 0.606 28 K N 1.306 121.298 120.400 -0.680 0.000 2.442 28 K HA -0.109 4.231 4.320 0.034 0.000 0.198 28 K C 1.574 178.075 176.600 -0.164 0.000 1.044 28 K CA 1.358 57.437 56.287 -0.346 0.000 0.948 28 K CB 0.035 32.340 32.500 -0.324 0.000 0.762 28 K HN 0.449 nan 8.250 nan 0.000 0.472 29 S N 0.006 115.660 115.700 -0.076 0.000 2.481 29 S HA -0.084 4.407 4.470 0.034 0.000 0.231 29 S C 1.650 176.390 174.600 0.233 0.000 0.996 29 S CA 0.071 58.383 58.200 0.187 0.000 0.942 29 S CB -0.452 62.976 63.200 0.380 0.000 0.768 29 S HN 0.396 nan 8.310 nan 0.000 0.520 30 F N 2.175 122.179 119.950 0.090 0.000 2.149 30 F HA 0.411 4.957 4.527 0.033 0.000 0.294 30 F C 0.868 176.707 175.800 0.065 0.000 1.095 30 F CA 0.557 58.611 58.000 0.090 0.000 1.276 30 F CB 0.132 39.200 39.000 0.114 0.000 1.023 30 F HN 0.109 nan 8.300 nan 0.000 0.480 31 K N 0.472 120.941 120.400 0.115 0.000 2.550 31 K HA 0.228 4.568 4.320 0.034 0.000 0.252 31 K C -1.221 175.417 176.600 0.064 0.000 0.943 31 K CA -0.911 55.377 56.287 0.001 0.000 0.806 31 K CB 1.616 34.142 32.500 0.042 0.000 1.289 31 K HN -0.253 nan 8.250 nan 0.000 0.435 32 K N 1.674 122.082 120.400 0.013 0.000 2.472 32 K HA 0.039 4.379 4.320 0.034 0.000 0.280 32 K C -0.402 176.235 176.600 0.061 0.000 1.028 32 K CA 1.347 57.649 56.287 0.026 0.000 1.045 32 K CB 0.111 32.611 32.500 -0.001 0.000 0.902 32 K HN 0.699 nan 8.250 nan 0.000 0.478 33 S N 1.948 117.689 115.700 0.068 0.000 3.382 33 S HA -0.254 4.236 4.470 0.034 0.000 0.293 33 S C -0.858 173.840 174.600 0.163 0.000 1.262 33 S CA 1.320 59.571 58.200 0.085 0.000 0.969 33 S CB -1.982 61.255 63.200 0.062 0.000 1.136 33 S HN 0.681 nan 8.310 nan 0.000 0.635 34 Y N 1.829 122.136 120.300 0.011 0.000 2.301 34 Y HA 0.536 5.109 4.550 0.038 0.000 0.325 34 Y C -0.597 175.344 175.900 0.067 0.000 1.103 34 Y CA -0.463 57.634 58.100 -0.004 0.000 1.182 34 Y CB 0.678 39.086 38.460 -0.087 0.000 1.139 34 Y HN 0.417 nan 8.280 nan 0.000 0.443 35 N N 1.045 119.687 118.700 -0.096 0.000 3.106 35 N HA 0.226 4.987 4.740 0.034 0.000 0.253 35 N C -0.896 174.598 175.510 -0.026 0.000 1.506 35 N CA -0.816 52.217 53.050 -0.028 0.000 0.876 35 N CB 0.306 38.785 38.487 -0.014 0.000 1.452 35 N HN 0.285 nan 8.380 nan 0.000 0.542 36 N N -0.843 117.833 118.700 -0.039 0.000 2.383 36 N HA 0.025 4.786 4.740 0.034 0.000 0.192 36 N C 0.092 175.550 175.510 -0.086 0.000 1.141 36 N CA 0.301 53.298 53.050 -0.089 0.000 0.851 36 N CB -0.117 38.341 38.487 -0.047 0.000 0.976 36 N HN 0.706 nan 8.380 nan 0.000 0.465 37 E N 0.727 120.887 120.200 -0.066 0.000 2.072 37 E HA -0.069 4.302 4.350 0.034 0.000 0.191 37 E C 1.631 178.218 176.600 -0.021 0.000 0.985 37 E CA 0.866 57.245 56.400 -0.035 0.000 0.801 37 E CB -0.002 29.676 29.700 -0.037 0.000 0.750 37 E HN 0.432 nan 8.360 nan 0.000 0.452 38 R N 0.446 120.905 120.500 -0.069 0.000 2.075 38 R HA -0.069 4.291 4.340 0.034 0.000 0.232 38 R C 2.465 178.772 176.300 0.011 0.000 1.126 38 R CA 0.880 56.950 56.100 -0.050 0.000 0.963 38 R CB -0.273 29.965 30.300 -0.103 0.000 0.858 38 R HN 0.140 nan 8.270 nan 0.000 0.435 39 L N 0.701 121.865 121.223 -0.099 0.000 2.083 39 L HA -0.177 4.183 4.340 0.034 0.000 0.209 39 L C 2.662 179.514 176.870 -0.029 0.000 1.083 39 L CA 1.300 56.090 54.840 -0.084 0.000 0.752 39 L CB -0.423 41.525 42.059 -0.185 0.000 0.899 39 L HN 0.318 nan 8.230 nan 0.000 0.433 40 E N 0.358 120.549 120.200 -0.016 0.000 2.077 40 E HA -0.290 4.080 4.350 0.034 0.000 0.193 40 E C 2.204 178.826 176.600 0.037 0.000 0.989 40 E CA 1.401 57.799 56.400 -0.003 0.000 0.800 40 E CB -0.180 29.528 29.700 0.013 0.000 0.746 40 E HN 0.424 nan 8.360 nan 0.000 0.452 41 F N 1.237 121.150 119.950 -0.061 0.000 2.095 41 F HA -0.232 4.303 4.527 0.012 0.000 0.298 41 F C 2.103 177.867 175.800 -0.060 0.000 1.104 41 F CA 1.493 59.463 58.000 -0.049 0.000 1.232 41 F CB -0.373 38.600 39.000 -0.045 0.000 0.987 41 F HN 0.153 nan 8.300 nan 0.000 0.475 42 L N 0.950 122.201 121.223 0.047 0.000 2.017 42 L HA 0.029 4.390 4.340 0.034 0.000 0.208 42 L C 2.494 179.253 176.870 -0.185 0.000 1.073 42 L CA 2.286 57.068 54.840 -0.097 0.000 0.745 42 L CB -1.595 40.487 42.059 0.038 0.000 0.894 42 L HN 0.245 nan 8.230 nan 0.000 0.432 43 G N -1.398 107.328 108.800 -0.124 0.000 2.422 43 G HA2 -0.341 3.639 3.960 0.034 0.000 0.218 43 G HA3 -0.341 3.639 3.960 0.034 0.000 0.218 43 G C 1.311 176.112 174.900 -0.165 0.000 1.146 43 G CA 0.911 45.926 45.100 -0.141 0.000 0.769 43 G HN 0.498 nan 8.290 nan 0.000 0.547 44 D N 0.540 120.843 120.400 -0.162 0.000 2.117 44 D HA 0.038 4.698 4.640 0.034 0.000 0.197 44 D C 2.692 178.905 176.300 -0.146 0.000 0.987 44 D CA 1.340 55.265 54.000 -0.125 0.000 0.829 44 D CB -0.233 40.510 40.800 -0.096 0.000 0.961 44 D HN 0.233 nan 8.370 nan 0.000 0.460 45 A N -0.248 122.420 122.820 -0.254 0.000 1.898 45 A HA -0.095 4.245 4.320 0.034 0.000 0.216 45 A C 2.453 179.938 177.584 -0.165 0.000 1.181 45 A CA 1.401 53.289 52.037 -0.248 0.000 0.620 45 A CB -0.784 17.999 19.000 -0.362 0.000 0.819 45 A HN 0.203 nan 8.150 nan 0.000 0.442 46 V N 0.067 119.882 119.914 -0.165 0.000 2.287 46 V HA -0.282 3.859 4.120 0.034 0.000 0.248 46 V C 2.566 178.696 176.094 0.059 0.000 1.053 46 V CA 2.125 64.399 62.300 -0.043 0.000 1.027 46 V CB -0.787 30.994 31.823 -0.070 0.000 0.646 46 V HN 0.571 nan 8.190 nan 0.000 0.447 47 L N -0.410 120.812 121.223 -0.002 0.000 2.093 47 L HA -0.154 4.206 4.340 0.034 0.000 0.208 47 L C 2.343 179.271 176.870 0.098 0.000 1.085 47 L CA 1.354 56.226 54.840 0.054 0.000 0.755 47 L CB -0.671 41.402 42.059 0.023 0.000 0.904 47 L HN 0.314 nan 8.230 nan 0.000 0.435 48 D N -0.086 120.346 120.400 0.053 0.000 2.149 48 D HA -0.189 4.471 4.640 0.034 0.000 0.198 48 D C 2.021 178.352 176.300 0.051 0.000 0.990 48 D CA 1.124 55.151 54.000 0.044 0.000 0.839 48 D CB 0.003 40.799 40.800 -0.007 0.000 0.948 48 D HN 0.132 nan 8.370 nan 0.000 0.460 49 L N 0.181 121.431 121.223 0.044 0.000 2.072 49 L HA -0.075 4.285 4.340 0.034 0.000 0.205 49 L C 2.213 179.202 176.870 0.199 0.000 1.079 49 L CA 1.106 55.978 54.840 0.053 0.000 0.752 49 L CB -0.480 41.527 42.059 -0.086 0.000 0.906 49 L HN -0.143 nan 8.230 nan 0.000 0.436 50 V N -0.859 119.224 119.914 0.281 0.000 2.252 50 V HA -0.316 3.825 4.120 0.034 0.000 0.249 50 V C 2.468 178.687 176.094 0.209 0.000 1.056 50 V CA 1.984 64.436 62.300 0.253 0.000 1.022 50 V CB -0.650 31.249 31.823 0.126 0.000 0.641 50 V HN 0.353 nan 8.190 nan 0.000 0.445 51 V N 0.522 120.538 119.914 0.170 0.000 2.407 51 V HA -0.065 4.076 4.120 0.034 0.000 0.245 51 V C 2.619 178.852 176.094 0.232 0.000 1.041 51 V CA 1.829 64.243 62.300 0.190 0.000 1.040 51 V CB -1.283 30.618 31.823 0.129 0.000 0.671 51 V HN 0.602 nan 8.190 nan 0.000 0.455 52 G N -0.324 108.573 108.800 0.162 0.000 2.446 52 G HA2 -0.319 3.661 3.960 0.034 0.000 0.217 52 G HA3 -0.319 3.661 3.960 0.034 0.000 0.217 52 G C 1.526 176.523 174.900 0.161 0.000 1.168 52 G CA 1.091 46.273 45.100 0.138 0.000 0.771 52 G HN 0.571 nan 8.290 nan 0.000 0.551 53 E N -0.662 119.627 120.200 0.148 0.000 2.051 53 E HA -0.214 4.156 4.350 0.034 0.000 0.192 53 E C 2.101 178.855 176.600 0.258 0.000 0.991 53 E CA 1.001 57.480 56.400 0.131 0.000 0.799 53 E CB -0.364 29.437 29.700 0.168 0.000 0.748 53 E HN 0.505 nan 8.360 nan 0.000 0.449 54 Y N 1.366 121.768 120.300 0.170 0.000 2.114 54 Y HA -0.257 4.312 4.550 0.033 0.000 0.282 54 Y C 1.981 177.965 175.900 0.139 0.000 1.165 54 Y CA 2.031 60.224 58.100 0.155 0.000 1.148 54 Y CB -0.338 38.188 38.460 0.110 0.000 0.972 54 Y HN 0.043 nan 8.280 nan 0.000 0.504 55 L N -1.240 120.073 121.223 0.151 0.000 2.056 55 L HA -0.172 4.189 4.340 0.034 0.000 0.207 55 L C 2.398 179.327 176.870 0.099 0.000 1.078 55 L CA 1.466 56.370 54.840 0.107 0.000 0.749 55 L CB -0.821 41.400 42.059 0.270 0.000 0.901 55 L HN 0.312 nan 8.230 nan 0.000 0.433 56 F N 0.227 120.151 119.950 -0.044 0.000 2.120 56 F HA -0.314 4.232 4.527 0.032 0.000 0.300 56 F C 2.711 178.394 175.800 -0.194 0.000 1.095 56 F CA 1.823 59.744 58.000 -0.133 0.000 1.249 56 F CB -0.140 38.725 39.000 -0.224 0.000 0.995 56 F HN 0.148 nan 8.300 nan 0.000 0.480 57 H N -0.286 118.879 119.070 0.159 0.000 2.448 57 H HA -0.015 4.562 4.556 0.034 0.000 0.292 57 H C 2.155 177.352 175.328 -0.217 0.000 1.035 57 H CA 1.285 57.336 56.048 0.005 0.000 1.349 57 H CB -0.254 29.541 29.762 0.056 0.000 1.425 57 H HN 0.337 nan 8.280 nan 0.000 0.539 58 K N 0.221 120.435 120.400 -0.309 0.000 2.116 58 K HA -0.052 4.289 4.320 0.034 0.000 0.203 58 K C -0.357 175.790 176.600 -0.754 0.000 1.052 58 K CA 0.754 56.623 56.287 -0.696 0.000 0.952 58 K CB 0.275 32.031 32.500 -1.240 0.000 0.729 58 K HN -0.036 nan 8.250 nan 0.000 0.446 59 F N 0.203 120.064 119.950 -0.147 0.000 2.449 59 F HA 0.393 4.939 4.527 0.033 0.000 0.344 59 F C 0.642 176.338 175.800 -0.174 0.000 1.180 59 F CA -0.862 57.060 58.000 -0.130 0.000 1.209 59 F CB 1.000 39.937 39.000 -0.106 0.000 1.440 59 F HN -0.028 nan 8.300 nan 0.000 0.526 60 A N 0.816 123.602 122.820 -0.057 0.000 2.070 60 A HA -0.083 4.258 4.320 0.034 0.000 0.220 60 A C 2.093 179.598 177.584 -0.132 0.000 1.159 60 A CA 1.381 53.322 52.037 -0.160 0.000 0.656 60 A CB -0.116 18.817 19.000 -0.113 0.000 0.800 60 A HN 0.287 nan 8.150 nan 0.000 0.453 61 K N 0.378 120.750 120.400 -0.047 0.000 2.358 61 K HA 0.121 4.461 4.320 0.034 0.000 0.197 61 K C -0.740 175.834 176.600 -0.044 0.000 1.025 61 K CA -0.153 56.106 56.287 -0.045 0.000 1.104 61 K CB -0.032 32.456 32.500 -0.020 0.000 0.855 61 K HN 0.315 nan 8.250 nan 0.000 0.531 62 D N 1.757 122.139 120.400 -0.029 0.000 2.425 62 D HA 0.146 4.806 4.640 0.034 0.000 0.247 62 D C 0.083 176.348 176.300 -0.057 0.000 1.147 62 D CA 0.162 54.134 54.000 -0.047 0.000 0.879 62 D CB 0.977 41.755 40.800 -0.037 0.000 1.179 62 D HN 0.121 nan 8.370 nan 0.000 0.456 63 A N 2.331 125.121 122.820 -0.051 0.000 2.346 63 A HA 0.049 4.389 4.320 0.034 0.000 0.252 63 A C 1.522 179.092 177.584 -0.023 0.000 1.089 63 A CA -0.325 51.690 52.037 -0.037 0.000 0.797 63 A CB 0.337 19.317 19.000 -0.033 0.000 1.047 63 A HN 0.663 nan 8.150 nan 0.000 0.494 64 E N 0.930 121.125 120.200 -0.008 0.000 2.085 64 E HA -0.193 4.177 4.350 0.034 0.000 0.194 64 E C 1.832 178.433 176.600 0.000 0.000 0.994 64 E CA 1.904 58.310 56.400 0.010 0.000 0.801 64 E CB -0.590 29.120 29.700 0.017 0.000 0.743 64 E HN 0.810 nan 8.360 nan 0.000 0.453 65 G N 0.765 109.558 108.800 -0.012 0.000 2.422 65 G HA2 -0.257 3.724 3.960 0.034 0.000 0.218 65 G HA3 -0.257 3.724 3.960 0.034 0.000 0.218 65 G C 1.304 176.187 174.900 -0.028 0.000 1.146 65 G CA 0.960 46.049 45.100 -0.018 0.000 0.769 65 G HN 0.260 nan 8.290 nan 0.000 0.547 66 D N 0.493 120.869 120.400 -0.041 0.000 2.097 66 D HA -0.039 4.621 4.640 0.034 0.000 0.197 66 D C 2.693 178.962 176.300 -0.052 0.000 0.984 66 D CA 0.398 54.358 54.000 -0.067 0.000 0.826 66 D CB -0.318 40.423 40.800 -0.099 0.000 0.973 66 D HN 0.285 nan 8.370 nan 0.000 0.460 67 L N 0.503 121.717 121.223 -0.015 0.000 2.046 67 L HA -0.158 4.202 4.340 0.034 0.000 0.208 67 L C 2.466 179.353 176.870 0.028 0.000 1.077 67 L CA 0.940 55.799 54.840 0.032 0.000 0.747 67 L CB -0.391 41.710 42.059 0.069 0.000 0.896 67 L HN -0.049 nan 8.230 nan 0.000 0.432 68 S N -0.443 115.264 115.700 0.012 0.000 2.383 68 S HA -0.148 4.342 4.470 0.034 0.000 0.227 68 S C 1.969 176.564 174.600 -0.009 0.000 1.026 68 S CA 1.194 59.397 58.200 0.006 0.000 0.981 68 S CB -0.042 63.159 63.200 0.001 0.000 0.818 68 S HN 0.353 nan 8.310 nan 0.000 0.472 69 K N 0.772 121.158 120.400 -0.023 0.000 2.062 69 K HA 0.116 4.456 4.320 0.034 0.000 0.205 69 K C 2.016 178.591 176.600 -0.042 0.000 1.051 69 K CA 0.731 56.997 56.287 -0.035 0.000 0.941 69 K CB -0.287 32.187 32.500 -0.043 0.000 0.719 69 K HN 0.272 nan 8.250 nan 0.000 0.440 70 L N 0.677 121.875 121.223 -0.041 0.000 2.083 70 L HA -0.176 4.184 4.340 0.034 0.000 0.209 70 L C 2.718 179.581 176.870 -0.011 0.000 1.083 70 L CA 1.156 55.976 54.840 -0.033 0.000 0.752 70 L CB -0.353 41.690 42.059 -0.026 0.000 0.899 70 L HN 0.188 nan 8.230 nan 0.000 0.433 71 R N 0.346 120.853 120.500 0.012 0.000 2.081 71 R HA -0.183 4.177 4.340 0.034 0.000 0.235 71 R C 2.343 178.619 176.300 -0.039 0.000 1.131 71 R CA 1.464 57.572 56.100 0.013 0.000 0.960 71 R CB -0.262 30.061 30.300 0.038 0.000 0.856 71 R HN 0.331 nan 8.270 nan 0.000 0.436 72 A N 0.640 123.434 122.820 -0.043 0.000 1.978 72 A HA -0.114 4.226 4.320 0.034 0.000 0.220 72 A C 2.279 179.799 177.584 -0.106 0.000 1.170 72 A CA 1.679 53.677 52.037 -0.065 0.000 0.636 72 A CB -0.688 18.284 19.000 -0.047 0.000 0.810 72 A HN 0.548 nan 8.150 nan 0.000 0.448 73 A N -1.642 121.114 122.820 -0.106 0.000 2.121 73 A HA 0.193 4.533 4.320 0.034 0.000 0.218 73 A C 1.930 179.371 177.584 -0.239 0.000 1.154 73 A CA 1.568 53.521 52.037 -0.140 0.000 0.679 73 A CB -0.238 18.698 19.000 -0.108 0.000 0.795 73 A HN 0.571 nan 8.150 nan 0.000 0.458 74 L N -1.618 119.453 121.223 -0.253 0.000 2.547 74 L HA 0.292 4.653 4.340 0.034 0.000 0.218 74 L C 0.409 176.990 176.870 -0.482 0.000 1.048 74 L CA 0.902 55.511 54.840 -0.385 0.000 0.859 74 L CB 0.636 42.538 42.059 -0.260 0.000 1.128 74 L HN -0.011 nan 8.230 nan 0.000 0.483 75 V N 3.230 122.946 119.914 -0.331 0.000 2.267 75 V HA 0.386 4.526 4.120 0.034 0.000 0.254 75 V C -0.849 175.027 176.094 -0.364 0.000 1.144 75 V CA -0.129 61.961 62.300 -0.350 0.000 0.992 75 V CB -0.888 30.945 31.823 0.017 0.000 1.199 75 V HN 0.716 nan 8.190 nan 0.000 0.493 76 N N 0.830 119.126 118.700 -0.674 0.000 3.046 76 N HA 0.183 4.944 4.740 0.034 0.000 0.243 76 N C 0.504 175.841 175.510 -0.289 0.000 1.452 76 N CA -0.726 52.134 53.050 -0.317 0.000 0.882 76 N CB 1.184 39.541 38.487 -0.215 0.000 1.425 76 N HN 0.126 nan 8.380 nan 0.000 0.517 77 E N 0.333 120.499 120.200 -0.057 0.000 2.058 77 E HA -0.206 4.164 4.350 0.034 0.000 0.194 77 E C 0.860 177.477 176.600 0.027 0.000 0.997 77 E CA 1.424 57.851 56.400 0.045 0.000 0.801 77 E CB 0.038 29.770 29.700 0.054 0.000 0.746 77 E HN 0.567 nan 8.360 nan 0.000 0.450 78 K N 0.114 120.504 120.400 -0.016 0.000 2.026 78 K HA -0.139 4.201 4.320 0.034 0.000 0.208 78 K C 2.447 179.075 176.600 0.046 0.000 1.048 78 K CA 1.364 57.661 56.287 0.017 0.000 0.929 78 K CB -0.298 32.207 32.500 0.008 0.000 0.713 78 K HN 0.020 nan 8.250 nan 0.000 0.439 79 S N 0.167 115.833 115.700 -0.056 0.000 2.368 79 S HA -0.131 4.360 4.470 0.034 0.000 0.225 79 S C 1.789 176.469 174.600 0.133 0.000 1.030 79 S CA 1.155 59.354 58.200 -0.001 0.000 0.999 79 S CB -0.194 62.754 63.200 -0.420 0.000 0.844 79 S HN 0.183 nan 8.310 nan 0.000 0.459 80 F N 1.787 121.803 119.950 0.110 0.000 2.293 80 F HA 0.329 4.868 4.527 0.021 0.000 0.297 80 F C 2.634 178.482 175.800 0.080 0.000 1.089 80 F CA 0.096 58.149 58.000 0.089 0.000 1.377 80 F CB -1.361 37.670 39.000 0.051 0.000 1.051 80 F HN 0.278 nan 8.300 nan 0.000 0.511 81 A N 0.019 122.977 122.820 0.230 0.000 1.933 81 A HA -0.216 4.125 4.320 0.034 0.000 0.218 81 A C 2.335 179.993 177.584 0.122 0.000 1.175 81 A CA 1.749 53.874 52.037 0.147 0.000 0.628 81 A CB -0.719 18.342 19.000 0.102 0.000 0.814 81 A HN 0.337 nan 8.150 nan 0.000 0.444 82 K N -0.184 120.295 120.400 0.133 0.000 2.026 82 K HA -0.107 4.233 4.320 0.034 0.000 0.208 82 K C 1.818 178.460 176.600 0.070 0.000 1.048 82 K CA 1.708 58.044 56.287 0.082 0.000 0.929 82 K CB -0.327 32.219 32.500 0.078 0.000 0.713 82 K HN 0.482 nan 8.250 nan 0.000 0.439 83 I N 1.093 121.750 120.570 0.146 0.000 2.226 83 I HA -0.264 3.926 4.170 0.034 0.000 0.245 83 I C 2.530 178.707 176.117 0.099 0.000 1.100 83 I CA 1.167 62.545 61.300 0.131 0.000 1.374 83 I CB -0.392 37.749 38.000 0.235 0.000 1.057 83 I HN 0.287 nan 8.210 nan 0.000 0.413 84 A N 1.047 123.937 122.820 0.117 0.000 1.883 84 A HA -0.250 4.090 4.320 0.034 0.000 0.217 84 A C 2.081 179.712 177.584 0.079 0.000 1.186 84 A CA 2.124 54.215 52.037 0.091 0.000 0.624 84 A CB -0.753 18.303 19.000 0.094 0.000 0.822 84 A HN 0.423 nan 8.150 nan 0.000 0.444 85 N N 0.381 119.120 118.700 0.066 0.000 2.166 85 N HA -0.142 4.618 4.740 0.034 0.000 0.186 85 N C 2.042 177.578 175.510 0.042 0.000 1.019 85 N CA 1.747 54.825 53.050 0.048 0.000 0.856 85 N CB -0.466 38.041 38.487 0.032 0.000 0.993 85 N HN 0.668 nan 8.380 nan 0.000 0.426 86 S N 0.257 115.977 115.700 0.033 0.000 2.442 86 S HA -0.031 4.460 4.470 0.034 0.000 0.236 86 S C 1.686 176.314 174.600 0.046 0.000 1.007 86 S CA 0.634 58.847 58.200 0.022 0.000 0.965 86 S CB -0.337 62.862 63.200 -0.003 0.000 0.773 86 S HN 0.282 nan 8.310 nan 0.000 0.504 87 L N 0.903 122.167 121.223 0.069 0.000 2.628 87 L HA 0.343 4.703 4.340 0.034 0.000 0.229 87 L C -0.002 176.979 176.870 0.186 0.000 1.137 87 L CA -0.180 54.718 54.840 0.097 0.000 0.909 87 L CB -0.910 41.190 42.059 0.069 0.000 1.137 87 L HN 0.285 nan 8.230 nan 0.000 0.470 88 N N -0.445 118.343 118.700 0.147 0.000 2.727 88 N HA -0.253 4.508 4.740 0.034 0.000 0.249 88 N C 0.969 176.610 175.510 0.219 0.000 1.048 88 N CA 0.086 53.221 53.050 0.142 0.000 0.714 88 N CB -0.957 37.606 38.487 0.127 0.000 0.959 88 N HN 0.157 nan 8.380 nan 0.000 0.544 89 L N 0.232 121.580 121.223 0.209 0.000 2.191 89 L HA 0.007 4.367 4.340 0.034 0.000 0.212 89 L C 2.370 179.336 176.870 0.161 0.000 1.103 89 L CA 2.195 57.190 54.840 0.257 0.000 0.769 89 L CB -0.729 41.414 42.059 0.140 0.000 0.908 89 L HN 0.450 nan 8.230 nan 0.000 0.438 90 G N -1.296 107.537 108.800 0.055 0.000 2.462 90 G HA2 -0.276 3.704 3.960 0.034 0.000 0.220 90 G HA3 -0.276 3.704 3.960 0.034 0.000 0.220 90 G C 1.200 176.047 174.900 -0.088 0.000 1.121 90 G CA 0.880 45.971 45.100 -0.013 0.000 0.758 90 G HN 0.395 nan 8.290 nan 0.000 0.559 91 D N -0.257 120.024 120.400 -0.198 0.000 2.312 91 D HA 0.023 4.683 4.640 0.034 0.000 0.211 91 D C 1.448 177.396 176.300 -0.588 0.000 0.964 91 D CA 0.533 54.257 54.000 -0.459 0.000 0.877 91 D CB -0.065 40.288 40.800 -0.744 0.000 0.924 91 D HN 0.460 nan 8.370 nan 0.000 0.515 92 F N -0.153 119.775 119.950 -0.038 0.000 2.712 92 F HA 0.304 4.850 4.527 0.032 0.000 0.297 92 F C 1.050 176.803 175.800 -0.079 0.000 1.114 92 F CA -0.513 57.457 58.000 -0.050 0.000 1.305 92 F CB 0.312 39.289 39.000 -0.038 0.000 1.086 92 F HN -0.248 nan 8.300 nan 0.000 0.599 93 I N 2.830 123.439 120.570 0.066 0.000 2.588 93 I HA -0.002 4.189 4.170 0.034 0.000 0.283 93 I C -0.428 175.616 176.117 -0.122 0.000 1.119 93 I CA -0.254 61.039 61.300 -0.012 0.000 1.419 93 I CB 0.494 38.492 38.000 -0.005 0.000 1.394 93 I HN -0.213 nan 8.210 nan 0.000 0.562 94 L N 8.066 129.141 121.223 -0.245 0.000 2.275 94 L HA 0.545 4.905 4.340 0.034 0.000 0.288 94 L C -0.027 176.563 176.870 -0.466 0.000 1.046 94 L CA -0.070 54.397 54.840 -0.622 0.000 0.805 94 L CB 0.703 42.030 42.059 -1.221 0.000 1.193 94 L HN 0.679 nan 8.230 nan 0.000 0.426 95 M N 1.076 120.535 119.600 -0.235 0.000 2.644 95 M HA 0.563 5.063 4.480 0.034 0.000 0.273 95 M C -0.168 176.342 176.300 0.350 0.000 1.253 95 M CA -0.719 54.672 55.300 0.152 0.000 0.852 95 M CB 2.248 34.863 32.600 0.024 0.000 1.708 95 M HN 0.411 nan 8.290 nan 0.000 0.471 96 S N 0.666 116.583 115.700 0.361 0.000 2.589 96 S HA 0.272 4.762 4.470 0.034 0.000 0.265 96 S C 0.932 175.621 174.600 0.148 0.000 1.342 96 S CA -0.408 57.944 58.200 0.253 0.000 1.005 96 S CB 1.012 64.315 63.200 0.172 0.000 0.909 96 S HN 0.608 nan 8.310 nan 0.000 0.555 97 V N 2.124 122.102 119.914 0.107 0.000 2.282 97 V HA -0.225 3.915 4.120 0.034 0.000 0.249 97 V C 3.003 179.126 176.094 0.050 0.000 1.057 97 V CA 2.493 64.833 62.300 0.066 0.000 1.032 97 V CB -1.860 29.991 31.823 0.046 0.000 0.645 97 V HN 1.035 nan 8.190 nan 0.000 0.447 98 A N -0.260 122.591 122.820 0.051 0.000 1.902 98 A HA -0.268 4.072 4.320 0.034 0.000 0.217 98 A C 2.196 179.803 177.584 0.039 0.000 1.181 98 A CA 2.117 54.179 52.037 0.041 0.000 0.623 98 A CB -0.527 18.499 19.000 0.042 0.000 0.818 98 A HN 0.568 nan 8.150 nan 0.000 0.443 99 E N 0.137 120.370 120.200 0.054 0.000 2.077 99 E HA -0.205 4.165 4.350 0.034 0.000 0.193 99 E C 1.941 178.535 176.600 -0.010 0.000 0.989 99 E CA 1.745 58.162 56.400 0.027 0.000 0.800 99 E CB -0.304 29.422 29.700 0.044 0.000 0.746 99 E HN 0.709 nan 8.360 nan 0.000 0.452 100 E N -0.346 119.856 120.200 0.003 0.000 2.077 100 E HA -0.210 4.160 4.350 0.034 0.000 0.193 100 E C 1.597 178.192 176.600 -0.007 0.000 0.989 100 E CA 1.362 57.756 56.400 -0.011 0.000 0.800 100 E CB -0.110 29.591 29.700 0.002 0.000 0.746 100 E HN 0.216 nan 8.360 nan 0.000 0.452 101 N N 0.964 119.667 118.700 0.005 0.000 2.364 101 N HA -0.103 4.658 4.740 0.034 0.000 0.183 101 N C 0.701 176.212 175.510 0.002 0.000 1.022 101 N CA 0.705 53.757 53.050 0.004 0.000 0.883 101 N CB -0.232 38.261 38.487 0.010 0.000 0.965 101 N HN 0.191 nan 8.380 nan 0.000 0.438 102 N N 0.037 118.738 118.700 0.001 0.000 2.370 102 N HA 0.109 4.869 4.740 0.034 0.000 0.198 102 N C 0.760 176.264 175.510 -0.009 0.000 1.156 102 N CA 0.454 53.505 53.050 0.001 0.000 0.839 102 N CB 0.327 38.819 38.487 0.008 0.000 0.989 102 N HN 0.274 nan 8.380 nan 0.000 0.468 103 G N -0.246 108.545 108.800 -0.016 0.000 2.136 103 G HA2 -0.259 3.721 3.960 0.034 0.000 0.242 103 G HA3 -0.259 3.721 3.960 0.034 0.000 0.242 103 G C 1.153 176.030 174.900 -0.039 0.000 0.989 103 G CA 0.259 45.346 45.100 -0.022 0.000 0.682 103 G HN 0.457 nan 8.290 nan 0.000 0.522 104 G N 0.279 109.042 108.800 -0.061 0.000 2.442 104 G HA2 -0.174 3.806 3.960 0.034 0.000 0.219 104 G HA3 -0.174 3.806 3.960 0.034 0.000 0.219 104 G C 1.576 176.414 174.900 -0.103 0.000 1.141 104 G CA 1.501 46.532 45.100 -0.115 0.000 0.763 104 G HN 0.614 nan 8.290 nan 0.000 0.554 105 K N 0.217 120.573 120.400 -0.073 0.000 2.280 105 K HA -0.038 4.302 4.320 0.034 0.000 0.202 105 K C 1.826 178.405 176.600 -0.036 0.000 1.047 105 K CA 1.115 57.367 56.287 -0.057 0.000 0.942 105 K CB 0.028 32.498 32.500 -0.051 0.000 0.739 105 K HN 0.410 nan 8.250 nan 0.000 0.457 106 E N 0.257 120.439 120.200 -0.030 0.000 2.498 106 E HA 0.055 4.425 4.350 0.034 0.000 0.203 106 E C -0.577 176.019 176.600 -0.007 0.000 1.013 106 E CA -0.110 56.282 56.400 -0.013 0.000 0.927 106 E CB 0.591 30.285 29.700 -0.010 0.000 1.012 106 E HN 0.104 nan 8.360 nan 0.000 0.482 107 K N 2.146 122.536 120.400 -0.017 0.000 2.383 107 K HA 0.054 4.395 4.320 0.034 0.000 0.286 107 K C -1.835 174.774 176.600 0.016 0.000 1.051 107 K CA -1.462 54.823 56.287 -0.004 0.000 0.974 107 K CB 0.845 33.334 32.500 -0.019 0.000 0.968 107 K HN -0.137 nan 8.250 nan 0.000 0.475 108 P HA -0.228 nan 4.420 nan 0.000 0.216 108 P C 1.225 178.564 177.300 0.064 0.000 1.150 108 P CA 1.258 64.387 63.100 0.048 0.000 0.837 108 P CB 0.151 31.878 31.700 0.046 0.000 0.786 109 S N -0.624 115.112 115.700 0.059 0.000 2.368 109 S HA -0.138 4.352 4.470 0.034 0.000 0.225 109 S C 2.040 176.692 174.600 0.087 0.000 1.030 109 S CA 1.064 59.310 58.200 0.077 0.000 0.999 109 S CB -1.621 61.624 63.200 0.075 0.000 0.844 109 S HN 0.059 nan 8.310 nan 0.000 0.459 110 I N 1.361 121.970 120.570 0.065 0.000 2.252 110 I HA -0.131 4.060 4.170 0.034 0.000 0.245 110 I C 2.503 178.658 176.117 0.062 0.000 1.102 110 I CA 1.147 62.486 61.300 0.066 0.000 1.385 110 I CB -0.458 37.512 38.000 -0.050 0.000 1.064 110 I HN 0.280 nan 8.210 nan 0.000 0.414 111 L N -0.121 121.133 121.223 0.052 0.000 2.017 111 L HA -0.235 4.126 4.340 0.034 0.000 0.208 111 L C 2.789 179.710 176.870 0.084 0.000 1.073 111 L CA 1.600 56.477 54.840 0.063 0.000 0.745 111 L CB -0.647 41.449 42.059 0.063 0.000 0.894 111 L HN 0.228 nan 8.230 nan 0.000 0.432 112 S N -0.381 115.387 115.700 0.114 0.000 2.356 112 S HA -0.216 4.275 4.470 0.034 0.000 0.223 112 S C 1.680 176.333 174.600 0.088 0.000 1.032 112 S CA 1.717 60.015 58.200 0.164 0.000 1.005 112 S CB -0.256 63.075 63.200 0.218 0.000 0.867 112 S HN 0.385 nan 8.310 nan 0.000 0.449 113 D N 1.352 121.800 120.400 0.080 0.000 2.117 113 D HA -0.006 4.654 4.640 0.034 0.000 0.197 113 D C 2.237 178.544 176.300 0.011 0.000 0.987 113 D CA 1.364 55.393 54.000 0.048 0.000 0.829 113 D CB -0.698 40.147 40.800 0.074 0.000 0.961 113 D HN 0.496 nan 8.370 nan 0.000 0.460 114 A N 1.163 123.999 122.820 0.027 0.000 1.902 114 A HA -0.119 4.221 4.320 0.034 0.000 0.217 114 A C 2.121 179.686 177.584 -0.032 0.000 1.181 114 A CA 0.796 52.837 52.037 0.006 0.000 0.623 114 A CB -0.639 18.378 19.000 0.028 0.000 0.818 114 A HN 0.260 nan 8.150 nan 0.000 0.443 115 L N 0.085 121.286 121.223 -0.037 0.000 2.056 115 L HA -0.146 4.214 4.340 0.034 0.000 0.207 115 L C 2.154 178.909 176.870 -0.192 0.000 1.078 115 L CA 2.360 57.147 54.840 -0.089 0.000 0.749 115 L CB -1.087 40.936 42.059 -0.059 0.000 0.901 115 L HN 0.529 nan 8.230 nan 0.000 0.433 116 E N -0.031 120.024 120.200 -0.242 0.000 2.077 116 E HA -0.181 4.189 4.350 0.034 0.000 0.193 116 E C 2.147 178.651 176.600 -0.161 0.000 0.989 116 E CA 1.171 57.400 56.400 -0.287 0.000 0.800 116 E CB -0.053 29.500 29.700 -0.245 0.000 0.746 116 E HN 0.620 nan 8.360 nan 0.000 0.452 117 A N 1.305 124.062 122.820 -0.105 0.000 1.933 117 A HA -0.160 4.180 4.320 0.034 0.000 0.218 117 A C 2.162 179.702 177.584 -0.073 0.000 1.175 117 A CA 0.970 52.957 52.037 -0.082 0.000 0.628 117 A CB -0.543 18.413 19.000 -0.074 0.000 0.814 117 A HN 0.128 nan 8.150 nan 0.000 0.444 118 I N -0.008 120.521 120.570 -0.069 0.000 2.226 118 I HA -0.230 3.960 4.170 0.034 0.000 0.245 118 I C 2.097 178.200 176.117 -0.025 0.000 1.100 118 I CA 0.862 62.146 61.300 -0.028 0.000 1.374 118 I CB -0.249 37.734 38.000 -0.029 0.000 1.057 118 I HN 0.244 nan 8.210 nan 0.000 0.413 119 I N 0.902 121.419 120.570 -0.088 0.000 2.226 119 I HA -0.183 4.007 4.170 0.034 0.000 0.245 119 I C 2.711 178.791 176.117 -0.063 0.000 1.100 119 I CA 1.706 62.942 61.300 -0.107 0.000 1.374 119 I CB -2.052 35.858 38.000 -0.150 0.000 1.057 119 I HN 0.239 nan 8.210 nan 0.000 0.413 120 G N 0.768 109.535 108.800 -0.056 0.000 2.440 120 G HA2 -0.214 3.766 3.960 0.034 0.000 0.218 120 G HA3 -0.214 3.766 3.960 0.034 0.000 0.218 120 G C 1.864 176.790 174.900 0.043 0.000 1.154 120 G CA 1.039 46.131 45.100 -0.012 0.000 0.767 120 G HN 0.490 nan 8.290 nan 0.000 0.552 121 A N 0.636 123.477 122.820 0.035 0.000 1.898 121 A HA 0.081 4.422 4.320 0.034 0.000 0.216 121 A C 2.403 180.039 177.584 0.087 0.000 1.181 121 A CA 1.229 53.335 52.037 0.115 0.000 0.620 121 A CB -0.314 18.786 19.000 0.167 0.000 0.819 121 A HN 0.386 nan 8.150 nan 0.000 0.442 122 I N -1.353 119.164 120.570 -0.089 0.000 2.252 122 I HA -0.261 3.929 4.170 0.034 0.000 0.245 122 I C 2.494 178.410 176.117 -0.336 0.000 1.102 122 I CA 1.809 62.791 61.300 -0.530 0.000 1.385 122 I CB -0.531 37.015 38.000 -0.757 0.000 1.064 122 I HN 0.594 nan 8.210 nan 0.000 0.414 123 H N 1.105 120.057 119.070 -0.197 0.000 2.319 123 H HA -0.247 4.332 4.556 0.038 0.000 0.299 123 H C 2.024 177.325 175.328 -0.045 0.000 1.092 123 H CA 1.998 57.995 56.048 -0.086 0.000 1.302 123 H CB -0.119 29.636 29.762 -0.012 0.000 1.373 123 H HN 0.165 nan 8.280 nan 0.000 0.497 124 L N 0.738 121.968 121.223 0.010 0.000 2.012 124 L HA -0.137 4.223 4.340 0.034 0.000 0.210 124 L C 2.367 179.201 176.870 -0.061 0.000 1.073 124 L CA 2.446 57.290 54.840 0.005 0.000 0.748 124 L CB -0.751 41.353 42.059 0.075 0.000 0.891 124 L HN 0.549 nan 8.230 nan 0.000 0.431 125 E N -1.480 118.680 120.200 -0.068 0.000 2.122 125 E HA -0.035 4.336 4.350 0.034 0.000 0.190 125 E C 1.636 178.181 176.600 -0.091 0.000 0.977 125 E CA 0.842 57.211 56.400 -0.052 0.000 0.820 125 E CB 0.031 29.722 29.700 -0.016 0.000 0.770 125 E HN 0.544 nan 8.360 nan 0.000 0.462 126 A N -0.002 122.710 122.820 -0.181 0.000 2.456 126 A HA 0.511 4.851 4.320 0.034 0.000 0.237 126 A C 0.736 178.293 177.584 -0.045 0.000 1.217 126 A CA 0.565 52.536 52.037 -0.110 0.000 0.962 126 A CB 0.746 19.558 19.000 -0.313 0.000 1.079 126 A HN 0.368 nan 8.150 nan 0.000 0.536 127 G N -1.389 107.292 108.800 -0.198 0.000 2.707 127 G HA2 -0.081 3.900 3.960 0.034 0.000 0.686 127 G HA3 -0.081 3.900 3.960 0.034 0.000 0.686 127 G C 0.219 175.074 174.900 -0.076 0.000 1.315 127 G CA -0.070 44.900 45.100 -0.218 0.000 0.832 127 G HN 0.976 nan 8.290 nan 0.000 0.573 128 F N 0.990 120.926 119.950 -0.025 0.000 2.102 128 F HA 0.003 4.548 4.527 0.031 0.000 0.298 128 F C 2.457 178.337 175.800 0.133 0.000 1.105 128 F CA 2.797 60.938 58.000 0.234 0.000 1.239 128 F CB -0.198 38.934 39.000 0.221 0.000 0.991 128 F HN 0.617 nan 8.300 nan 0.000 0.474 129 E N -0.072 120.063 120.200 -0.108 0.000 2.110 129 E HA -0.194 4.176 4.350 0.034 0.000 0.193 129 E C 2.180 178.675 176.600 -0.174 0.000 0.988 129 E CA 1.672 57.940 56.400 -0.221 0.000 0.804 129 E CB -0.709 28.975 29.700 -0.027 0.000 0.745 129 E HN 0.570 nan 8.360 nan 0.000 0.458 130 F N 0.555 120.387 119.950 -0.196 0.000 2.075 130 F HA -0.223 4.324 4.527 0.034 0.000 0.297 130 F C 2.260 177.919 175.800 -0.236 0.000 1.113 130 F CA 0.871 58.768 58.000 -0.172 0.000 1.218 130 F CB -0.065 38.855 39.000 -0.134 0.000 0.984 130 F HN 0.087 nan 8.300 nan 0.000 0.472 131 A N 0.245 123.052 122.820 -0.021 0.000 1.940 131 A HA -0.298 4.043 4.320 0.034 0.000 0.219 131 A C 2.159 179.638 177.584 -0.175 0.000 1.176 131 A CA 2.083 54.041 52.037 -0.132 0.000 0.631 131 A CB -0.885 18.074 19.000 -0.068 0.000 0.814 131 A HN 0.495 nan 8.150 nan 0.000 0.446 132 K N -0.956 119.231 120.400 -0.355 0.000 2.002 132 K HA -0.159 4.182 4.320 0.034 0.000 0.209 132 K C 1.978 178.483 176.600 -0.158 0.000 1.048 132 K CA 1.984 58.058 56.287 -0.355 0.000 0.930 132 K CB -0.503 31.610 32.500 -0.645 0.000 0.714 132 K HN 0.385 nan 8.250 nan 0.000 0.438 133 T N 2.078 116.561 114.554 -0.118 0.000 2.746 133 T HA -0.099 4.272 4.350 0.034 0.000 0.267 133 T C 1.849 176.544 174.700 -0.007 0.000 1.039 133 T CA 1.231 63.297 62.100 -0.056 0.000 1.142 133 T CB -0.062 68.758 68.868 -0.080 0.000 0.866 133 T HN 0.161 nan 8.240 nan 0.000 0.444 134 I N 1.564 122.153 120.570 0.032 0.000 2.179 134 I HA -0.135 4.055 4.170 0.034 0.000 0.242 134 I C 2.914 179.026 176.117 -0.010 0.000 1.088 134 I CA 1.309 62.627 61.300 0.030 0.000 1.357 134 I CB -1.507 36.492 38.000 -0.003 0.000 1.051 134 I HN 0.194 nan 8.210 nan 0.000 0.409 135 A N 0.893 123.688 122.820 -0.040 0.000 1.898 135 A HA -0.144 4.197 4.320 0.034 0.000 0.216 135 A C 2.397 179.968 177.584 -0.021 0.000 1.181 135 A CA 1.176 53.193 52.037 -0.033 0.000 0.620 135 A CB -0.821 18.149 19.000 -0.050 0.000 0.819 135 A HN 0.383 nan 8.150 nan 0.000 0.442 136 L N -0.965 120.230 121.223 -0.045 0.000 2.083 136 L HA -0.197 4.164 4.340 0.034 0.000 0.209 136 L C 2.795 179.644 176.870 -0.036 0.000 1.083 136 L CA 1.752 56.550 54.840 -0.071 0.000 0.752 136 L CB -0.475 41.544 42.059 -0.066 0.000 0.899 136 L HN 0.509 nan 8.230 nan 0.000 0.433 137 R N 0.745 121.239 120.500 -0.010 0.000 2.080 137 R HA -0.190 4.170 4.340 0.034 0.000 0.236 137 R C 2.338 178.650 176.300 0.020 0.000 1.137 137 R CA 1.566 57.671 56.100 0.008 0.000 0.943 137 R CB -0.309 30.002 30.300 0.017 0.000 0.846 137 R HN 0.285 nan 8.270 nan 0.000 0.431 138 L N 0.437 121.677 121.223 0.029 0.000 2.042 138 L HA -0.205 4.155 4.340 0.034 0.000 0.210 138 L C 2.541 179.465 176.870 0.090 0.000 1.076 138 L CA 1.343 56.214 54.840 0.051 0.000 0.749 138 L CB -0.393 41.700 42.059 0.057 0.000 0.893 138 L HN 0.294 nan 8.230 nan 0.000 0.432 139 I N -0.324 120.308 120.570 0.103 0.000 2.202 139 I HA -0.261 3.929 4.170 0.034 0.000 0.242 139 I C 2.377 178.592 176.117 0.165 0.000 1.091 139 I CA 1.246 62.657 61.300 0.186 0.000 1.368 139 I CB -0.175 37.857 38.000 0.054 0.000 1.058 139 I HN 0.186 nan 8.210 nan 0.000 0.410 140 E N 0.771 121.004 120.200 0.055 0.000 2.204 140 E HA -0.177 4.193 4.350 0.034 0.000 0.194 140 E C 2.047 178.675 176.600 0.046 0.000 0.989 140 E CA 0.947 57.379 56.400 0.054 0.000 0.824 140 E CB 0.030 29.746 29.700 0.026 0.000 0.756 140 E HN 0.345 nan 8.360 nan 0.000 0.477 141 K N -0.009 120.406 120.400 0.025 0.000 2.155 141 K HA 0.032 4.372 4.320 0.034 0.000 0.203 141 K C 1.524 178.085 176.600 -0.065 0.000 1.052 141 K CA 0.821 57.103 56.287 -0.007 0.000 0.948 141 K CB 0.111 32.608 32.500 -0.004 0.000 0.728 141 K HN 0.092 nan 8.250 nan 0.000 0.448 142 N N -0.359 118.276 118.700 -0.109 0.000 2.405 142 N HA 0.024 4.785 4.740 0.034 0.000 0.175 142 N C -0.394 174.660 175.510 -0.760 0.000 1.051 142 N CA 0.684 53.489 53.050 -0.408 0.000 0.899 142 N CB 0.538 38.755 38.487 -0.450 0.000 1.000 142 N HN 0.012 nan 8.380 nan 0.000 0.451 143 F N 1.522 121.482 119.950 0.015 0.000 2.710 143 F HA 0.392 4.940 4.527 0.036 0.000 0.345 143 F C -2.178 173.641 175.800 0.032 0.000 1.362 143 F CA -1.869 56.144 58.000 0.022 0.000 1.175 143 F CB 1.294 40.305 39.000 0.017 0.000 1.561 143 F HN -0.160 nan 8.300 nan 0.000 0.593 146 I N 0.000 120.686 120.570 0.193 0.000 2.984 146 I HA 0.000 4.190 4.170 0.034 0.000 0.288 146 I CA 0.000 61.444 61.300 0.239 0.000 1.566 146 I CB 0.000 38.187 38.000 0.311 0.000 1.214 146 I HN 0.000 nan 8.210 nan 0.000 0.494