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 2g34_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTAAALYRD ALESPEHASP DATA SEQUENCE HHTALRQAIL AWGDLMTLAT WVGTNLEDPA SRDLVVSYVN TNVGLKFRQL DATA SEQUENCE LWFHISALTF GRETVLEYLV SFGVWIRTPP AYRPPNAPIL STLPETT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 D N 1.253 121.645 120.400 -0.013 0.000 2.738 2 D HA 0.699 5.339 4.640 -0.000 0.000 0.237 2 D C -1.768 174.516 176.300 -0.027 0.000 1.123 2 D CA -0.181 53.807 54.000 -0.020 0.000 0.856 2 D CB 2.122 42.911 40.800 -0.018 0.000 1.552 2 D HN 0.514 nan 8.370 nan 0.000 0.480 3 I N 0.118 120.664 120.570 -0.039 0.000 2.624 3 I HA 0.277 4.447 4.170 -0.000 0.000 0.296 3 I C -1.569 174.503 176.117 -0.075 0.000 1.792 3 I CA -0.828 60.444 61.300 -0.047 0.000 0.970 3 I CB 1.382 39.359 38.000 -0.038 0.000 1.502 3 I HN 0.107 nan 8.210 nan 0.000 0.549 4 D N 4.733 125.084 120.400 -0.081 0.000 2.453 4 D HA 0.493 5.133 4.640 -0.000 0.000 0.238 4 D C -2.164 174.086 176.300 -0.083 0.000 1.088 4 D CA -1.676 52.239 54.000 -0.142 0.000 0.854 4 D CB 2.524 43.242 40.800 -0.137 0.000 1.076 4 D HN 0.352 nan 8.370 nan 0.000 0.533 5 P HA 0.000 nan 4.420 nan 0.000 0.261 5 P C 0.221 177.787 177.300 0.442 0.000 1.297 5 P CA 0.756 63.918 63.100 0.104 0.000 0.757 5 P CB -0.274 31.473 31.700 0.077 0.000 1.149 6 Y N -1.270 119.064 120.300 0.058 0.000 2.498 6 Y HA 0.158 4.708 4.550 -0.000 0.000 0.259 6 Y C 1.989 177.964 175.900 0.124 0.000 1.086 6 Y CA -0.410 57.764 58.100 0.123 0.000 1.287 6 Y CB 0.192 38.619 38.460 -0.055 0.000 1.146 6 Y HN -0.125 nan 8.280 nan 0.000 0.523 7 K N 0.986 121.484 120.400 0.162 0.000 2.211 7 K HA -0.239 4.081 4.320 -0.000 0.000 0.204 7 K C 1.499 178.055 176.600 -0.074 0.000 1.047 7 K CA 1.501 57.815 56.287 0.046 0.000 0.935 7 K CB -0.083 32.415 32.500 -0.003 0.000 0.728 7 K HN 0.149 nan 8.250 nan 0.000 0.452 8 E N 0.045 120.109 120.200 -0.227 0.000 2.393 8 E HA -0.172 4.178 4.350 -0.000 0.000 0.201 8 E C 0.006 175.968 176.600 -1.063 0.000 1.025 8 E CA 1.120 57.088 56.400 -0.719 0.000 0.856 8 E CB 0.076 29.146 29.700 -1.049 0.000 0.771 8 E HN 0.309 nan 8.360 nan 0.000 0.526 9 F N -2.079 117.879 119.950 0.013 0.000 2.802 9 F HA 0.381 4.908 4.527 -0.000 0.000 0.346 9 F C 0.788 176.607 175.800 0.031 0.000 1.229 9 F CA -0.255 57.758 58.000 0.023 0.000 1.142 9 F CB 0.795 39.822 39.000 0.045 0.000 1.146 9 F HN -0.036 nan 8.300 nan 0.000 0.510 10 G N 1.466 110.341 108.800 0.124 0.000 2.351 10 G HA2 0.140 4.100 3.960 -0.000 0.000 0.297 10 G HA3 0.140 4.100 3.960 -0.000 0.000 0.297 10 G C -0.139 174.826 174.900 0.108 0.000 1.054 10 G CA 0.173 45.329 45.100 0.094 0.000 1.123 10 G HN 0.959 nan 8.290 nan 0.000 0.512 11 A N -0.907 121.993 122.820 0.134 0.000 2.594 11 A HA 1.013 5.333 4.320 -0.000 0.000 0.291 11 A C -0.171 177.529 177.584 0.192 0.000 1.105 11 A CA 0.330 52.439 52.037 0.120 0.000 0.694 11 A CB 2.037 21.037 19.000 0.000 0.000 1.291 11 A HN 1.685 nan 8.150 nan 0.000 0.410 12 T N -0.735 113.931 114.554 0.187 0.000 2.903 12 T HA 0.442 4.792 4.350 -0.000 0.000 0.299 12 T C 0.908 175.680 174.700 0.121 0.000 1.093 12 T CA 0.294 62.460 62.100 0.110 0.000 1.002 12 T CB 1.415 70.304 68.868 0.035 0.000 1.127 12 T HN 1.769 nan 8.240 nan 0.000 0.488 13 V N 3.722 123.558 119.914 -0.129 0.000 2.215 13 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 13 V C 2.129 178.239 176.094 0.028 0.000 1.047 13 V CA 2.980 65.196 62.300 -0.140 0.000 0.999 13 V CB -1.005 30.680 31.823 -0.229 0.000 0.635 13 V HN 1.106 nan 8.190 nan 0.000 0.450 14 E N -0.216 119.993 120.200 0.015 0.000 2.627 14 E HA -0.432 3.918 4.350 -0.000 0.000 0.249 14 E C 2.082 178.747 176.600 0.109 0.000 1.012 14 E CA 2.902 59.336 56.400 0.056 0.000 1.272 14 E CB -0.989 28.735 29.700 0.039 0.000 1.200 14 E HN 0.773 nan 8.360 nan 0.000 0.495 15 L N 0.825 122.107 121.223 0.098 0.000 2.119 15 L HA -0.332 4.008 4.340 -0.000 0.000 0.226 15 L C 2.369 179.358 176.870 0.198 0.000 1.093 15 L CA 1.903 56.818 54.840 0.125 0.000 0.806 15 L CB -0.446 41.664 42.059 0.085 0.000 0.902 15 L HN 0.224 nan 8.230 nan 0.000 0.444 16 L N -0.303 121.022 121.223 0.171 0.000 1.933 16 L HA -0.297 4.043 4.340 -0.000 0.000 0.220 16 L C 2.869 179.859 176.870 0.199 0.000 1.078 16 L CA 1.921 56.876 54.840 0.192 0.000 0.773 16 L CB -1.162 40.986 42.059 0.149 0.000 0.890 16 L HN 0.509 nan 8.230 nan 0.000 0.434 17 S N -0.317 115.479 115.700 0.160 0.000 2.381 17 S HA -0.320 4.150 4.470 -0.000 0.000 0.230 17 S C 2.015 176.698 174.600 0.138 0.000 1.052 17 S CA 1.968 60.251 58.200 0.138 0.000 1.068 17 S CB -0.631 62.636 63.200 0.112 0.000 0.918 17 S HN 0.378 nan 8.310 nan 0.000 0.448 18 F N 2.234 122.221 119.950 0.061 0.000 2.101 18 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 18 F C 0.740 176.579 175.800 0.067 0.000 1.076 18 F CA 1.269 59.306 58.000 0.061 0.000 1.248 18 F CB -0.657 38.379 39.000 0.059 0.000 0.999 18 F HN 0.214 nan 8.300 nan 0.000 0.488 19 L N 1.108 122.277 121.223 -0.089 0.000 2.452 19 L HA 0.183 4.523 4.340 -0.000 0.000 0.267 19 L C -2.035 174.765 176.870 -0.117 0.000 1.188 19 L CA -1.949 52.760 54.840 -0.218 0.000 0.821 19 L CB -0.295 41.533 42.059 -0.385 0.000 1.102 19 L HN -0.129 nan 8.230 nan 0.000 0.470 20 P HA 0.086 nan 4.420 nan 0.000 0.271 20 P C 0.224 177.553 177.300 0.048 0.000 1.220 20 P CA 0.008 63.101 63.100 -0.011 0.000 0.768 20 P CB 0.940 32.642 31.700 0.004 0.000 0.848 21 S N 2.795 118.545 115.700 0.083 0.000 2.372 21 S HA -0.270 4.200 4.470 -0.000 0.000 0.227 21 S C 1.388 176.083 174.600 0.157 0.000 1.044 21 S CA 2.290 60.578 58.200 0.145 0.000 1.050 21 S CB -1.018 62.242 63.200 0.101 0.000 0.901 21 S HN 0.712 nan 8.310 nan 0.000 0.447 22 D N 1.187 121.633 120.400 0.076 0.000 2.097 22 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 22 D C 1.528 177.830 176.300 0.003 0.000 0.989 22 D CA 0.877 54.900 54.000 0.038 0.000 0.827 22 D CB -0.776 40.018 40.800 -0.010 0.000 0.966 22 D HN 0.308 nan 8.370 nan 0.000 0.456 23 F N 1.369 121.156 119.950 -0.271 0.000 2.133 23 F HA -0.285 4.242 4.527 -0.000 0.000 0.285 23 F C 0.505 175.961 175.800 -0.574 0.000 1.111 23 F CA 1.225 58.901 58.000 -0.539 0.000 1.310 23 F CB -0.983 37.460 39.000 -0.928 0.000 0.921 23 F HN -0.099 nan 8.300 nan 0.000 0.517 24 F N 1.956 122.092 119.950 0.309 0.000 2.518 24 F HA 0.270 4.797 4.527 -0.000 0.000 0.359 24 F C -1.632 174.162 175.800 -0.011 0.000 1.118 24 F CA -2.178 55.886 58.000 0.107 0.000 1.287 24 F CB -0.976 38.089 39.000 0.109 0.000 1.132 24 F HN -0.128 nan 8.300 nan 0.000 0.587 25 P HA 0.068 nan 4.420 nan 0.000 0.273 25 P C -0.486 176.869 177.300 0.091 0.000 1.250 25 P CA -0.484 62.646 63.100 0.051 0.000 0.793 25 P CB 0.672 32.387 31.700 0.024 0.000 1.011 26 S N -0.215 115.517 115.700 0.054 0.000 2.592 26 S HA 0.114 4.584 4.470 -0.000 0.000 0.271 26 S C 1.538 176.155 174.600 0.027 0.000 1.326 26 S CA -0.382 57.846 58.200 0.046 0.000 1.024 26 S CB -0.090 63.135 63.200 0.041 0.000 0.921 26 S HN 0.323 nan 8.310 nan 0.000 0.527 27 V N 4.160 124.059 119.914 -0.026 0.000 2.230 27 V HA -0.290 3.830 4.120 -0.000 0.000 0.256 27 V C 2.436 178.515 176.094 -0.024 0.000 1.064 27 V CA 2.565 64.797 62.300 -0.113 0.000 1.050 27 V CB -1.805 29.814 31.823 -0.339 0.000 0.666 27 V HN 0.985 nan 8.190 nan 0.000 0.457 28 R N 1.932 122.450 120.500 0.030 0.000 2.248 28 R HA -0.279 4.061 4.340 -0.000 0.000 0.236 28 R C 1.892 178.221 176.300 0.048 0.000 1.111 28 R CA 2.888 59.024 56.100 0.060 0.000 0.894 28 R CB -1.824 28.517 30.300 0.068 0.000 0.905 28 R HN 0.765 nan 8.270 nan 0.000 0.426 29 D N 0.379 120.805 120.400 0.044 0.000 2.269 29 D HA -0.250 4.390 4.640 -0.000 0.000 0.191 29 D C 2.123 178.459 176.300 0.061 0.000 1.007 29 D CA 2.405 56.432 54.000 0.045 0.000 0.855 29 D CB -0.610 40.214 40.800 0.039 0.000 0.979 29 D HN 0.365 nan 8.370 nan 0.000 0.452 30 L N 0.181 121.448 121.223 0.074 0.000 1.976 30 L HA -0.241 4.099 4.340 -0.000 0.000 0.223 30 L C 2.640 179.555 176.870 0.074 0.000 1.081 30 L CA 0.917 55.819 54.840 0.103 0.000 0.784 30 L CB -0.985 41.137 42.059 0.106 0.000 0.896 30 L HN 0.073 nan 8.230 nan 0.000 0.438 31 L N 0.482 121.730 121.223 0.042 0.000 1.988 31 L HA -0.336 4.004 4.340 -0.000 0.000 0.240 31 L C 2.035 178.939 176.870 0.057 0.000 1.096 31 L CA 2.531 57.399 54.840 0.045 0.000 0.827 31 L CB -0.916 41.177 42.059 0.055 0.000 0.916 31 L HN 0.287 nan 8.230 nan 0.000 0.440 32 D N -0.875 119.558 120.400 0.055 0.000 2.412 32 D HA -0.300 4.340 4.640 -0.000 0.000 0.191 32 D C 1.951 178.274 176.300 0.039 0.000 1.019 32 D CA 2.512 56.539 54.000 0.045 0.000 0.866 32 D CB -0.999 39.824 40.800 0.039 0.000 0.966 32 D HN 0.585 nan 8.370 nan 0.000 0.459 33 T N 0.334 114.916 114.554 0.047 0.000 2.515 33 T HA -0.370 3.980 4.350 -0.000 0.000 0.246 33 T C 1.916 176.638 174.700 0.036 0.000 1.268 33 T CA 2.735 64.865 62.100 0.049 0.000 1.136 33 T CB -0.974 67.950 68.868 0.093 0.000 0.847 33 T HN 0.379 nan 8.240 nan 0.000 0.442 34 A N 1.470 124.337 122.820 0.078 0.000 1.855 34 A HA 0.286 4.606 4.320 -0.000 0.000 0.215 34 A C 2.739 180.362 177.584 0.065 0.000 1.191 34 A CA 2.070 54.183 52.037 0.126 0.000 0.613 34 A CB -1.329 17.758 19.000 0.144 0.000 0.829 34 A HN 0.659 nan 8.150 nan 0.000 0.442 35 A N -0.521 122.330 122.820 0.052 0.000 2.093 35 A HA 0.077 4.397 4.320 -0.000 0.000 0.222 35 A C 2.177 179.765 177.584 0.007 0.000 1.162 35 A CA 2.242 54.301 52.037 0.037 0.000 0.655 35 A CB -0.654 18.372 19.000 0.044 0.000 0.805 35 A HN 1.175 nan 8.150 nan 0.000 0.461 36 A N -2.306 120.504 122.820 -0.016 0.000 2.252 36 A HA 0.470 4.790 4.320 -0.000 0.000 0.213 36 A C 1.734 179.253 177.584 -0.108 0.000 1.188 36 A CA 0.891 52.902 52.037 -0.044 0.000 0.863 36 A CB -0.084 18.897 19.000 -0.031 0.000 0.893 36 A HN 0.527 nan 8.150 nan 0.000 0.495 37 L N -2.576 118.542 121.223 -0.176 0.000 2.435 37 L HA 0.344 4.684 4.340 -0.000 0.000 0.195 37 L C 1.296 177.853 176.870 -0.522 0.000 1.072 37 L CA 1.589 56.178 54.840 -0.419 0.000 0.833 37 L CB -0.224 41.449 42.059 -0.645 0.000 1.081 37 L HN 0.333 nan 8.230 nan 0.000 0.485 38 Y N -1.025 119.238 120.300 -0.062 0.000 2.467 38 Y HA 0.307 4.857 4.550 -0.000 0.000 0.250 38 Y C 2.245 178.106 175.900 -0.066 0.000 1.155 38 Y CA -0.052 57.999 58.100 -0.082 0.000 1.249 38 Y CB -0.290 38.090 38.460 -0.133 0.000 1.146 38 Y HN 0.092 nan 8.280 nan 0.000 0.524 39 R N 1.234 121.766 120.500 0.053 0.000 2.162 39 R HA -0.254 4.086 4.340 -0.000 0.000 0.245 39 R C 1.419 177.739 176.300 0.034 0.000 1.129 39 R CA 2.585 58.708 56.100 0.038 0.000 0.940 39 R CB -0.303 30.007 30.300 0.017 0.000 0.875 39 R HN 0.310 nan 8.270 nan 0.000 0.437 40 D N -0.034 120.378 120.400 0.021 0.000 2.154 40 D HA -0.273 4.367 4.640 -0.000 0.000 0.190 40 D C 1.653 177.973 176.300 0.034 0.000 1.003 40 D CA 1.798 55.810 54.000 0.020 0.000 0.849 40 D CB -0.469 40.336 40.800 0.008 0.000 0.942 40 D HN 0.488 nan 8.370 nan 0.000 0.446 41 A N 1.446 124.296 122.820 0.049 0.000 1.904 41 A HA -0.168 4.152 4.320 -0.000 0.000 0.207 41 A C 2.433 180.041 177.584 0.040 0.000 1.231 41 A CA 1.801 53.867 52.037 0.049 0.000 0.655 41 A CB -1.210 17.822 19.000 0.053 0.000 0.875 41 A HN 0.298 nan 8.150 nan 0.000 0.478 42 L N -1.020 120.203 121.223 -0.000 0.000 2.318 42 L HA -0.454 3.886 4.340 -0.000 0.000 0.240 42 L C 2.256 179.160 176.870 0.058 0.000 1.135 42 L CA 2.647 57.489 54.840 0.004 0.000 0.850 42 L CB -1.834 40.224 42.059 -0.002 0.000 0.970 42 L HN 0.602 nan 8.230 nan 0.000 0.442 43 E N -0.115 120.114 120.200 0.048 0.000 2.284 43 E HA -0.137 4.213 4.350 -0.000 0.000 0.200 43 E C 1.174 177.807 176.600 0.056 0.000 1.008 43 E CA 0.842 57.272 56.400 0.050 0.000 0.829 43 E CB -0.149 29.575 29.700 0.040 0.000 0.744 43 E HN 0.443 nan 8.360 nan 0.000 0.491 44 S N 0.794 116.531 115.700 0.060 0.000 2.565 44 S HA 0.108 4.578 4.470 -0.000 0.000 0.276 44 S C -2.169 172.477 174.600 0.077 0.000 1.326 44 S CA -1.587 56.648 58.200 0.057 0.000 1.045 44 S CB 0.770 63.998 63.200 0.047 0.000 0.918 44 S HN -0.189 nan 8.310 nan 0.000 0.505 45 P HA 0.150 nan 4.420 nan 0.000 0.285 45 P C -0.876 176.476 177.300 0.087 0.000 1.521 45 P CA 0.410 63.567 63.100 0.095 0.000 0.792 45 P CB -0.098 31.647 31.700 0.074 0.000 1.613 46 E N 0.402 120.629 120.200 0.045 0.000 2.155 46 E HA 0.124 4.474 4.350 -0.000 0.000 0.264 46 E C 0.701 177.238 176.600 -0.105 0.000 0.886 46 E CA -0.439 55.881 56.400 -0.133 0.000 0.752 46 E CB 0.585 30.223 29.700 -0.103 0.000 1.133 46 E HN 0.398 nan 8.360 nan 0.000 0.414 47 H N 1.674 120.689 119.070 -0.091 0.000 2.547 47 H HA 0.211 4.767 4.556 -0.000 0.000 0.274 47 H C 1.401 176.474 175.328 -0.425 0.000 1.024 47 H CA 0.430 56.355 56.048 -0.205 0.000 1.155 47 H CB -0.455 29.246 29.762 -0.102 0.000 1.344 47 H HN 0.524 nan 8.280 nan 0.000 0.598 48 A N 1.872 124.412 122.820 -0.466 0.000 1.762 48 A HA -0.324 3.996 4.320 -0.000 0.000 0.285 48 A C 1.590 178.965 177.584 -0.348 0.000 2.926 48 A CA 2.719 54.533 52.037 -0.373 0.000 0.873 48 A CB -1.136 17.728 19.000 -0.226 0.000 0.820 48 A HN 0.633 nan 8.150 nan 0.000 0.524 49 S N -1.937 113.368 115.700 -0.659 0.000 2.502 49 S HA 0.606 5.076 4.470 -0.000 0.000 0.304 49 S C -1.765 172.841 174.600 0.010 0.000 1.097 49 S CA -1.030 57.105 58.200 -0.110 0.000 1.045 49 S CB 2.124 65.407 63.200 0.138 0.000 1.019 49 S HN 0.059 nan 8.310 nan 0.000 0.481 50 P HA -0.239 nan 4.420 nan 0.000 0.218 50 P C 1.329 178.822 177.300 0.320 0.000 1.154 50 P CA 1.685 64.888 63.100 0.171 0.000 0.872 50 P CB -0.209 31.548 31.700 0.095 0.000 0.790 51 H N -1.666 117.603 119.070 0.331 0.000 2.304 51 H HA -0.264 4.292 4.556 -0.000 0.000 0.287 51 H C 2.007 177.519 175.328 0.307 0.000 1.112 51 H CA 2.137 58.247 56.048 0.103 0.000 1.200 51 H CB -1.249 28.079 29.762 -0.722 0.000 1.349 51 H HN 0.313 nan 8.280 nan 0.000 0.477 52 H N 0.245 119.394 119.070 0.132 0.000 2.266 52 H HA -0.180 4.376 4.556 -0.000 0.000 0.286 52 H C 2.385 177.784 175.328 0.118 0.000 1.102 52 H CA 2.067 58.161 56.048 0.077 0.000 1.182 52 H CB -1.014 28.785 29.762 0.063 0.000 1.345 52 H HN 0.349 nan 8.280 nan 0.000 0.485 53 T N 0.685 115.410 114.554 0.284 0.000 2.413 53 T HA -0.255 4.095 4.350 -0.000 0.000 0.244 53 T C 2.283 177.068 174.700 0.142 0.000 1.300 53 T CA 2.115 64.319 62.100 0.173 0.000 1.251 53 T CB -1.093 67.852 68.868 0.129 0.000 0.865 53 T HN 0.568 nan 8.240 nan 0.000 0.395 54 A N 1.680 124.593 122.820 0.154 0.000 1.920 54 A HA -0.258 4.062 4.320 -0.000 0.000 0.229 54 A C 2.214 179.770 177.584 -0.046 0.000 1.516 54 A CA 2.634 54.702 52.037 0.052 0.000 0.714 54 A CB -1.445 17.594 19.000 0.066 0.000 0.845 54 A HN 0.535 nan 8.150 nan 0.000 0.493 55 L N 0.865 122.090 121.223 0.003 0.000 1.952 55 L HA -0.314 4.026 4.340 -0.000 0.000 0.231 55 L C 2.773 179.638 176.870 -0.008 0.000 1.088 55 L CA 3.432 58.261 54.840 -0.018 0.000 0.802 55 L CB -0.925 41.212 42.059 0.130 0.000 0.903 55 L HN 0.643 nan 8.230 nan 0.000 0.439 56 R N -0.977 119.549 120.500 0.044 0.000 2.119 56 R HA -0.239 4.101 4.340 -0.000 0.000 0.246 56 R C 1.967 178.300 176.300 0.054 0.000 1.146 56 R CA 1.753 57.886 56.100 0.054 0.000 0.962 56 R CB -1.264 29.077 30.300 0.068 0.000 0.863 56 R HN 0.584 nan 8.270 nan 0.000 0.442 57 Q N 1.225 121.050 119.800 0.041 0.000 1.985 57 Q HA -0.157 4.183 4.340 -0.000 0.000 0.207 57 Q C 2.482 178.507 176.000 0.042 0.000 0.996 57 Q CA 2.208 58.034 55.803 0.038 0.000 0.851 57 Q CB -0.803 27.948 28.738 0.022 0.000 0.921 57 Q HN 0.551 nan 8.270 nan 0.000 0.418 58 A N 0.990 123.791 122.820 -0.030 0.000 1.971 58 A HA -0.237 4.083 4.320 -0.000 0.000 0.222 58 A C 2.214 179.891 177.584 0.156 0.000 1.182 58 A CA 1.830 53.816 52.037 -0.085 0.000 0.649 58 A CB -0.929 17.847 19.000 -0.374 0.000 0.818 58 A HN 0.394 nan 8.150 nan 0.000 0.458 59 I N -0.737 119.913 120.570 0.134 0.000 2.113 59 I HA -0.251 3.919 4.170 -0.000 0.000 0.238 59 I C 2.538 178.798 176.117 0.238 0.000 1.070 59 I CA 1.599 63.032 61.300 0.221 0.000 1.332 59 I CB -0.592 37.493 38.000 0.141 0.000 1.044 59 I HN 0.545 nan 8.210 nan 0.000 0.402 60 L N 1.340 122.656 121.223 0.154 0.000 1.963 60 L HA -0.285 4.055 4.340 -0.000 0.000 0.220 60 L C 2.773 179.739 176.870 0.161 0.000 1.076 60 L CA 2.308 57.223 54.840 0.126 0.000 0.772 60 L CB -0.584 41.525 42.059 0.084 0.000 0.892 60 L HN 0.249 nan 8.230 nan 0.000 0.435 61 A N -0.307 122.623 122.820 0.183 0.000 1.870 61 A HA -0.371 3.949 4.320 -0.000 0.000 0.219 61 A C 1.993 179.757 177.584 0.300 0.000 1.286 61 A CA 2.612 54.784 52.037 0.226 0.000 0.682 61 A CB -1.976 17.185 19.000 0.268 0.000 0.844 61 A HN 0.834 nan 8.150 nan 0.000 0.460 62 W N 0.440 121.902 121.300 0.270 0.000 2.350 62 W HA -0.047 4.613 4.660 -0.000 0.000 0.289 62 W C 2.418 178.982 176.519 0.075 0.000 1.215 62 W CA 2.024 59.470 57.345 0.168 0.000 1.236 62 W CB -0.634 28.985 29.460 0.265 0.000 1.130 62 W HN 0.395 nan 8.180 nan 0.000 0.541 63 G N -0.151 108.822 108.800 0.288 0.000 2.446 63 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 63 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 63 G C 1.257 176.153 174.900 -0.007 0.000 1.168 63 G CA 1.459 46.638 45.100 0.133 0.000 0.771 63 G HN 0.239 nan 8.290 nan 0.000 0.551 64 D N 0.529 120.930 120.400 0.002 0.000 2.117 64 D HA -0.045 4.595 4.640 -0.000 0.000 0.198 64 D C 2.746 178.974 176.300 -0.119 0.000 0.982 64 D CA 0.427 54.395 54.000 -0.053 0.000 0.828 64 D CB -0.173 40.610 40.800 -0.028 0.000 0.967 64 D HN 0.303 nan 8.370 nan 0.000 0.464 65 L N 0.413 121.544 121.223 -0.152 0.000 1.971 65 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 65 L C 2.592 179.213 176.870 -0.414 0.000 1.072 65 L CA 1.088 55.756 54.840 -0.287 0.000 0.758 65 L CB -0.519 41.285 42.059 -0.424 0.000 0.889 65 L HN 0.049 nan 8.230 nan 0.000 0.433 66 M N -0.894 118.331 119.600 -0.625 0.000 2.319 66 M HA -0.093 4.387 4.480 -0.000 0.000 0.265 66 M C 2.133 178.286 176.300 -0.245 0.000 1.068 66 M CA 1.453 56.418 55.300 -0.557 0.000 1.118 66 M CB -1.298 30.860 32.600 -0.736 0.000 1.395 66 M HN 0.218 nan 8.290 nan 0.000 0.435 67 T N 0.845 115.296 114.554 -0.171 0.000 3.113 67 T HA -0.010 4.340 4.350 -0.000 0.000 0.263 67 T C 1.630 176.304 174.700 -0.044 0.000 1.143 67 T CA 0.580 62.633 62.100 -0.079 0.000 1.090 67 T CB -0.023 68.802 68.868 -0.071 0.000 0.922 67 T HN 0.237 nan 8.240 nan 0.000 0.521 68 L N 0.306 121.489 121.223 -0.065 0.000 2.577 68 L HA 0.584 4.924 4.340 -0.000 0.000 0.225 68 L C 2.332 179.253 176.870 0.086 0.000 1.053 68 L CA 0.806 55.663 54.840 0.027 0.000 0.866 68 L CB -0.783 41.251 42.059 -0.043 0.000 1.132 68 L HN 0.058 nan 8.230 nan 0.000 0.486 69 A N -0.650 122.138 122.820 -0.053 0.000 1.902 69 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 69 A C 2.129 179.710 177.584 -0.005 0.000 1.181 69 A CA 2.350 54.350 52.037 -0.062 0.000 0.623 69 A CB -1.210 17.681 19.000 -0.182 0.000 0.818 69 A HN 0.469 nan 8.150 nan 0.000 0.443 70 T N -2.522 112.034 114.554 0.004 0.000 3.035 70 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 70 T C 1.229 175.978 174.700 0.082 0.000 1.109 70 T CA 1.054 63.169 62.100 0.025 0.000 1.119 70 T CB -0.233 68.648 68.868 0.023 0.000 0.900 70 T HN 0.709 nan 8.240 nan 0.000 0.503 71 W N 1.006 122.270 121.300 -0.059 0.000 3.003 71 W HA 0.189 4.849 4.660 0.000 0.000 0.257 71 W C 1.638 178.136 176.519 -0.036 0.000 1.308 71 W CA -0.300 57.020 57.345 -0.043 0.000 1.529 71 W CB -0.061 29.373 29.460 -0.043 0.000 1.115 71 W HN -0.081 nan 8.180 nan 0.000 0.659 72 V N 0.367 120.331 119.914 0.084 0.000 2.568 72 V HA -0.141 3.979 4.120 -0.000 0.000 0.253 72 V C 1.697 177.722 176.094 -0.115 0.000 1.072 72 V CA 2.009 64.315 62.300 0.009 0.000 1.084 72 V CB -1.101 30.733 31.823 0.018 0.000 0.676 72 V HN 0.313 nan 8.190 nan 0.000 0.469 73 G N -1.799 106.913 108.800 -0.147 0.000 4.921 73 G HA2 0.264 4.224 3.960 -0.000 0.000 0.248 73 G HA3 0.264 4.224 3.960 -0.000 0.000 0.248 73 G C 0.619 175.392 174.900 -0.212 0.000 1.026 73 G CA 0.455 45.452 45.100 -0.172 0.000 0.825 73 G HN 0.257 nan 8.290 nan 0.000 0.538 74 T N 0.071 114.410 114.554 -0.359 0.000 2.837 74 T HA -0.051 4.299 4.350 -0.000 0.000 0.248 74 T C 2.244 176.756 174.700 -0.314 0.000 1.033 74 T CA 0.992 62.897 62.100 -0.326 0.000 1.150 74 T CB 0.021 68.631 68.868 -0.430 0.000 0.865 74 T HN 0.289 nan 8.240 nan 0.000 0.425 75 N N 0.515 118.933 118.700 -0.471 0.000 2.305 75 N HA 0.061 4.801 4.740 -0.000 0.000 0.179 75 N C 0.187 175.555 175.510 -0.238 0.000 1.019 75 N CA 0.344 53.207 53.050 -0.312 0.000 0.869 75 N CB -0.083 38.199 38.487 -0.342 0.000 1.000 75 N HN 0.227 nan 8.380 nan 0.000 0.431 76 L N 1.505 122.559 121.223 -0.281 0.000 2.322 76 L HA 0.397 4.737 4.340 -0.000 0.000 0.281 76 L C -0.882 175.896 176.870 -0.154 0.000 1.014 76 L CA -0.308 54.422 54.840 -0.184 0.000 0.815 76 L CB 1.640 43.598 42.059 -0.169 0.000 1.247 76 L HN -0.020 nan 8.230 nan 0.000 0.421 77 E N 3.642 123.778 120.200 -0.106 0.000 2.400 77 E HA 0.184 4.534 4.350 -0.000 0.000 0.232 77 E C -1.153 175.411 176.600 -0.060 0.000 0.988 77 E CA -0.574 55.777 56.400 -0.081 0.000 0.823 77 E CB 0.496 30.155 29.700 -0.067 0.000 1.246 77 E HN 0.559 nan 8.360 nan 0.000 0.441 78 D N 2.457 122.822 120.400 -0.058 0.000 2.424 78 D HA 0.030 4.670 4.640 -0.000 0.000 0.244 78 D C -1.414 174.867 176.300 -0.031 0.000 1.134 78 D CA -1.786 52.190 54.000 -0.041 0.000 0.881 78 D CB 1.154 41.932 40.800 -0.037 0.000 1.191 78 D HN 0.140 nan 8.370 nan 0.000 0.445 79 P HA -0.076 nan 4.420 nan 0.000 0.198 79 P C -0.342 176.950 177.300 -0.013 0.000 1.043 79 P CA 0.850 63.939 63.100 -0.018 0.000 0.892 79 P CB 0.147 31.837 31.700 -0.016 0.000 0.701 80 A N -1.068 121.746 122.820 -0.011 0.000 3.037 80 A HA 0.431 4.751 4.320 -0.000 0.000 0.272 80 A C 0.773 178.353 177.584 -0.006 0.000 1.723 80 A CA 0.879 52.912 52.037 -0.006 0.000 1.413 80 A CB -1.232 17.765 19.000 -0.006 0.000 1.112 80 A HN 0.346 nan 8.150 nan 0.000 0.606 81 S N 0.034 115.732 115.700 -0.004 0.000 5.984 81 S HA -0.046 4.424 4.470 -0.000 0.000 0.117 81 S C 1.472 176.074 174.600 0.004 0.000 1.161 81 S CA 0.421 58.620 58.200 -0.001 0.000 1.393 81 S CB -0.646 62.550 63.200 -0.007 0.000 1.908 81 S HN 0.507 nan 8.310 nan 0.000 0.533 82 R N 1.581 122.076 120.500 -0.007 0.000 2.228 82 R HA -0.205 4.135 4.340 -0.000 0.000 0.264 82 R C 0.887 177.187 176.300 0.000 0.000 1.179 82 R CA 2.285 58.378 56.100 -0.011 0.000 0.998 82 R CB -0.343 29.940 30.300 -0.029 0.000 0.885 82 R HN 0.600 nan 8.270 nan 0.000 0.466 83 D N -0.959 119.444 120.400 0.006 0.000 2.433 83 D HA -0.011 4.629 4.640 -0.000 0.000 0.211 83 D C 0.913 177.230 176.300 0.028 0.000 1.114 83 D CA -0.037 53.971 54.000 0.013 0.000 0.837 83 D CB 0.525 41.328 40.800 0.006 0.000 0.984 83 D HN 0.164 nan 8.370 nan 0.000 0.505 84 L N 0.584 121.827 121.223 0.033 0.000 2.554 84 L HA 0.052 4.392 4.340 -0.000 0.000 0.225 84 L C 1.889 178.810 176.870 0.085 0.000 1.104 84 L CA 0.605 55.474 54.840 0.048 0.000 0.866 84 L CB 0.326 42.404 42.059 0.032 0.000 1.047 84 L HN -0.066 nan 8.230 nan 0.000 0.468 85 V N -5.484 114.481 119.914 0.085 0.000 2.672 85 V HA 0.063 4.183 4.120 -0.000 0.000 0.242 85 V C 1.938 178.116 176.094 0.140 0.000 1.059 85 V CA 0.960 63.347 62.300 0.146 0.000 1.081 85 V CB -0.698 31.188 31.823 0.104 0.000 0.752 85 V HN -0.009 nan 8.190 nan 0.000 0.472 86 V N 1.396 121.351 119.914 0.068 0.000 3.026 86 V HA -0.183 3.937 4.120 -0.000 0.000 0.265 86 V C 2.749 178.862 176.094 0.032 0.000 1.121 86 V CA 2.252 64.570 62.300 0.028 0.000 1.142 86 V CB -0.684 31.143 31.823 0.007 0.000 0.730 86 V HN 0.699 nan 8.190 nan 0.000 0.503 87 S N -0.621 115.116 115.700 0.063 0.000 2.339 87 S HA -0.150 4.320 4.470 -0.000 0.000 0.213 87 S C 2.029 176.670 174.600 0.069 0.000 1.033 87 S CA 1.122 59.359 58.200 0.062 0.000 0.950 87 S CB -0.415 62.829 63.200 0.073 0.000 0.893 87 S HN 0.646 nan 8.310 nan 0.000 0.492 88 Y N 3.077 123.392 120.300 0.025 0.000 2.102 88 Y HA -0.202 4.348 4.550 -0.000 0.000 0.280 88 Y C 1.920 177.843 175.900 0.038 0.000 1.178 88 Y CA 1.945 60.063 58.100 0.030 0.000 1.146 88 Y CB -1.111 37.364 38.460 0.025 0.000 0.968 88 Y HN 0.118 nan 8.280 nan 0.000 0.504 89 V N 1.566 121.254 119.914 -0.377 0.000 2.227 89 V HA -0.488 3.632 4.120 -0.000 0.000 0.249 89 V C 2.126 178.037 176.094 -0.304 0.000 1.046 89 V CA 2.674 64.722 62.300 -0.420 0.000 1.015 89 V CB -1.204 30.543 31.823 -0.126 0.000 0.648 89 V HN 0.504 nan 8.190 nan 0.000 0.460 90 N N -0.229 118.404 118.700 -0.113 0.000 2.184 90 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 90 N C 1.723 177.195 175.510 -0.063 0.000 1.011 90 N CA 1.896 54.927 53.050 -0.032 0.000 0.867 90 N CB -0.685 37.822 38.487 0.033 0.000 0.993 90 N HN 0.575 nan 8.380 nan 0.000 0.433 91 T N 0.089 114.582 114.554 -0.101 0.000 2.614 91 T HA -0.101 4.249 4.350 -0.000 0.000 0.263 91 T C 1.474 176.127 174.700 -0.078 0.000 1.055 91 T CA 1.160 63.226 62.100 -0.057 0.000 1.162 91 T CB -0.240 68.628 68.868 -0.000 0.000 0.863 91 T HN 0.272 nan 8.240 nan 0.000 0.414 92 N N 0.338 118.902 118.700 -0.227 0.000 2.236 92 N HA 0.123 4.863 4.740 -0.000 0.000 0.196 92 N C 1.016 176.446 175.510 -0.133 0.000 1.114 92 N CA 0.147 53.121 53.050 -0.126 0.000 0.859 92 N CB 0.608 39.110 38.487 0.024 0.000 0.982 92 N HN 0.214 nan 8.380 nan 0.000 0.493 93 V N -1.249 118.551 119.914 -0.190 0.000 3.001 93 V HA 0.218 4.338 4.120 -0.000 0.000 0.228 93 V C 2.283 178.396 176.094 0.031 0.000 1.204 93 V CA 0.938 63.202 62.300 -0.060 0.000 1.247 93 V CB -0.877 30.881 31.823 -0.109 0.000 1.093 93 V HN 0.146 nan 8.190 nan 0.000 0.504 94 G N 0.725 109.493 108.800 -0.054 0.000 2.581 94 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.223 94 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.223 94 G C 1.432 176.371 174.900 0.064 0.000 1.094 94 G CA 1.563 46.600 45.100 -0.105 0.000 0.736 94 G HN 0.307 nan 8.290 nan 0.000 0.588 95 L N 0.663 121.922 121.223 0.061 0.000 1.921 95 L HA -0.044 4.296 4.340 -0.000 0.000 0.219 95 L C 2.813 179.736 176.870 0.088 0.000 1.081 95 L CA 2.448 57.333 54.840 0.076 0.000 0.771 95 L CB -0.840 41.257 42.059 0.063 0.000 0.888 95 L HN 0.200 nan 8.230 nan 0.000 0.433 96 K N -1.221 119.239 120.400 0.100 0.000 2.148 96 K HA -0.294 4.026 4.320 -0.000 0.000 0.213 96 K C 1.865 178.511 176.600 0.077 0.000 1.050 96 K CA 2.147 58.481 56.287 0.079 0.000 0.932 96 K CB -0.666 31.893 32.500 0.099 0.000 0.717 96 K HN 0.154 nan 8.250 nan 0.000 0.462 97 F N 1.200 121.109 119.950 -0.069 0.000 2.001 97 F HA -0.280 4.247 4.527 -0.000 0.000 0.301 97 F C 2.652 178.372 175.800 -0.133 0.000 1.293 97 F CA 1.954 59.884 58.000 -0.117 0.000 1.196 97 F CB -0.863 38.005 39.000 -0.219 0.000 0.944 97 F HN 0.049 nan 8.300 nan 0.000 0.525 98 R N 0.564 121.143 120.500 0.130 0.000 2.265 98 R HA -0.370 3.970 4.340 -0.000 0.000 0.256 98 R C 1.720 177.967 176.300 -0.087 0.000 1.120 98 R CA 2.461 58.585 56.100 0.039 0.000 0.956 98 R CB -1.812 28.528 30.300 0.067 0.000 0.925 98 R HN 0.551 nan 8.270 nan 0.000 0.448 99 Q N 1.161 120.715 119.800 -0.409 0.000 1.906 99 Q HA -0.229 4.111 4.340 -0.000 0.000 0.221 99 Q C 2.474 178.352 176.000 -0.204 0.000 1.021 99 Q CA 2.495 57.694 55.803 -1.007 0.000 0.880 99 Q CB -0.632 27.678 28.738 -0.713 0.000 0.966 99 Q HN 0.556 nan 8.270 nan 0.000 0.418 100 L N -0.234 120.979 121.223 -0.017 0.000 1.990 100 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 100 L C 2.304 179.255 176.870 0.135 0.000 1.072 100 L CA 1.566 56.570 54.840 0.272 0.000 0.755 100 L CB -1.469 40.730 42.059 0.233 0.000 0.889 100 L HN 0.256 nan 8.230 nan 0.000 0.432 101 L N -0.202 120.987 121.223 -0.057 0.000 2.054 101 L HA -0.309 4.031 4.340 -0.000 0.000 0.240 101 L C 2.473 179.300 176.870 -0.071 0.000 1.107 101 L CA 2.878 57.650 54.840 -0.114 0.000 0.833 101 L CB -1.355 40.673 42.059 -0.051 0.000 0.929 101 L HN 0.722 nan 8.230 nan 0.000 0.447 102 W N 0.244 121.514 121.300 -0.049 0.000 2.311 102 W HA -0.333 4.327 4.660 -0.000 0.000 0.326 102 W C 2.530 179.037 176.519 -0.020 0.000 1.239 102 W CA 2.769 60.123 57.345 0.015 0.000 1.258 102 W CB -1.290 28.256 29.460 0.142 0.000 1.165 102 W HN 0.480 nan 8.180 nan 0.000 0.466 103 F N 1.352 120.792 119.950 -0.851 0.000 2.060 103 F HA -0.435 4.092 4.527 -0.000 0.000 0.293 103 F C 2.277 177.534 175.800 -0.905 0.000 1.096 103 F CA 2.846 60.019 58.000 -1.378 0.000 1.241 103 F CB -1.859 36.807 39.000 -0.556 0.000 0.959 103 F HN 0.125 nan 8.300 nan 0.000 0.499 104 H N 0.428 118.234 119.070 -2.106 0.000 2.257 104 H HA -0.171 4.385 4.556 -0.000 0.000 0.292 104 H C 2.218 176.938 175.328 -1.013 0.000 1.075 104 H CA 2.704 57.690 56.048 -1.769 0.000 1.212 104 H CB -0.842 28.291 29.762 -1.047 0.000 1.354 104 H HN 0.459 nan 8.280 nan 0.000 0.497 105 I N -0.201 120.018 120.570 -0.585 0.000 2.633 105 I HA -0.471 3.699 4.170 -0.000 0.000 0.205 105 I C 2.698 178.570 176.117 -0.408 0.000 0.922 105 I CA 2.170 63.233 61.300 -0.394 0.000 1.249 105 I CB -1.022 36.871 38.000 -0.179 0.000 0.958 105 I HN 0.443 nan 8.210 nan 0.000 0.364 106 S N 1.445 116.898 115.700 -0.411 0.000 2.399 106 S HA -0.341 4.129 4.470 -0.000 0.000 0.235 106 S C 2.112 176.625 174.600 -0.146 0.000 1.063 106 S CA 1.589 59.702 58.200 -0.145 0.000 1.070 106 S CB -1.254 61.862 63.200 -0.140 0.000 0.904 106 S HN 0.598 nan 8.310 nan 0.000 0.456 107 A N 2.685 125.232 122.820 -0.454 0.000 1.852 107 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 107 A C 2.268 179.627 177.584 -0.375 0.000 1.215 107 A CA 2.044 53.841 52.037 -0.399 0.000 0.641 107 A CB -1.354 17.257 19.000 -0.649 0.000 0.838 107 A HN 0.664 nan 8.150 nan 0.000 0.450 108 L N -0.101 120.766 121.223 -0.594 0.000 2.197 108 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 108 L C 2.296 178.948 176.870 -0.364 0.000 1.095 108 L CA 2.822 57.320 54.840 -0.570 0.000 0.764 108 L CB -0.779 40.832 42.059 -0.747 0.000 0.897 108 L HN 0.490 nan 8.230 nan 0.000 0.436 109 T N -1.703 112.718 114.554 -0.221 0.000 2.978 109 T HA 0.026 4.376 4.350 -0.000 0.000 0.262 109 T C 0.631 175.087 174.700 -0.406 0.000 1.063 109 T CA 0.969 62.983 62.100 -0.144 0.000 1.140 109 T CB -0.225 68.712 68.868 0.114 0.000 0.886 109 T HN 0.224 nan 8.240 nan 0.000 0.470 110 F N 1.495 121.376 119.950 -0.116 0.000 2.761 110 F HA 0.499 5.026 4.527 -0.000 0.000 0.367 110 F C 1.158 176.904 175.800 -0.091 0.000 1.386 110 F CA -1.073 56.880 58.000 -0.078 0.000 1.177 110 F CB 0.191 39.161 39.000 -0.050 0.000 1.092 110 F HN 0.156 nan 8.300 nan 0.000 0.517 111 G N 1.483 110.254 108.800 -0.049 0.000 2.978 111 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.343 111 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.343 111 G C 1.037 175.927 174.900 -0.017 0.000 0.161 111 G CA 0.518 45.583 45.100 -0.058 0.000 1.238 111 G HN 0.643 nan 8.290 nan 0.000 0.578 112 R N 1.871 122.341 120.500 -0.051 0.000 2.273 112 R HA -0.283 4.057 4.340 -0.000 0.000 0.229 112 R C 2.379 178.726 176.300 0.079 0.000 1.104 112 R CA 2.666 58.786 56.100 0.033 0.000 0.870 112 R CB -0.436 29.935 30.300 0.118 0.000 0.894 112 R HN 0.771 nan 8.270 nan 0.000 0.421 113 E N -0.319 119.930 120.200 0.082 0.000 2.081 113 E HA -0.313 4.037 4.350 -0.000 0.000 0.235 113 E C 1.974 178.636 176.600 0.103 0.000 1.043 113 E CA 2.449 58.901 56.400 0.088 0.000 0.924 113 E CB -1.247 28.497 29.700 0.073 0.000 0.821 113 E HN 0.762 nan 8.360 nan 0.000 0.517 114 T N 0.217 114.834 114.554 0.105 0.000 2.668 114 T HA -0.263 4.087 4.350 -0.000 0.000 0.265 114 T C 2.124 176.920 174.700 0.159 0.000 1.041 114 T CA 2.926 65.105 62.100 0.131 0.000 1.160 114 T CB -1.141 67.814 68.868 0.146 0.000 0.857 114 T HN 0.045 nan 8.240 nan 0.000 0.455 115 V N 2.970 122.971 119.914 0.145 0.000 2.217 115 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 115 V C 2.841 179.055 176.094 0.201 0.000 1.050 115 V CA 2.444 64.841 62.300 0.163 0.000 1.007 115 V CB -1.242 30.636 31.823 0.092 0.000 0.639 115 V HN 0.549 nan 8.190 nan 0.000 0.452 116 L N -0.471 120.841 121.223 0.147 0.000 2.017 116 L HA -0.310 4.030 4.340 -0.000 0.000 0.234 116 L C 2.598 179.557 176.870 0.149 0.000 1.097 116 L CA 2.137 57.051 54.840 0.122 0.000 0.816 116 L CB -1.211 40.905 42.059 0.094 0.000 0.914 116 L HN 0.420 nan 8.230 nan 0.000 0.444 117 E N -0.381 119.910 120.200 0.152 0.000 2.059 117 E HA -0.370 3.980 4.350 -0.000 0.000 0.237 117 E C 1.762 178.500 176.600 0.230 0.000 1.023 117 E CA 2.380 58.881 56.400 0.168 0.000 0.918 117 E CB -0.909 28.890 29.700 0.165 0.000 0.824 117 E HN 0.417 nan 8.360 nan 0.000 0.534 118 Y N 1.866 122.245 120.300 0.131 0.000 1.924 118 Y HA -0.383 4.167 4.550 -0.000 0.000 0.194 118 Y C 2.537 178.569 175.900 0.220 0.000 1.165 118 Y CA 3.001 61.197 58.100 0.161 0.000 0.921 118 Y CB -1.325 37.213 38.460 0.129 0.000 0.739 118 Y HN 0.252 nan 8.280 nan 0.000 0.568 119 L N -0.842 120.361 121.223 -0.034 0.000 2.021 119 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 119 L C 2.174 179.099 176.870 0.091 0.000 1.074 119 L CA 2.383 57.130 54.840 -0.154 0.000 0.760 119 L CB -2.042 39.997 42.059 -0.034 0.000 0.889 119 L HN 0.206 nan 8.230 nan 0.000 0.433 120 V N 0.559 120.538 119.914 0.109 0.000 2.223 120 V HA -0.367 3.753 4.120 -0.000 0.000 0.246 120 V C 2.693 178.870 176.094 0.138 0.000 1.045 120 V CA 2.481 64.841 62.300 0.101 0.000 1.004 120 V CB -1.361 30.512 31.823 0.083 0.000 0.641 120 V HN 0.651 nan 8.190 nan 0.000 0.457 121 S N -0.098 115.689 115.700 0.146 0.000 2.372 121 S HA -0.291 4.179 4.470 -0.000 0.000 0.227 121 S C 1.735 176.456 174.600 0.202 0.000 1.044 121 S CA 2.328 60.621 58.200 0.155 0.000 1.050 121 S CB -0.698 62.604 63.200 0.170 0.000 0.901 121 S HN 0.576 nan 8.310 nan 0.000 0.447 122 F N 2.742 122.707 119.950 0.025 0.000 2.087 122 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 122 F C 2.190 178.094 175.800 0.174 0.000 1.100 122 F CA 1.347 59.351 58.000 0.006 0.000 1.226 122 F CB -1.245 37.547 39.000 -0.346 0.000 0.983 122 F HN 0.193 nan 8.300 nan 0.000 0.479 123 G N 0.815 109.965 108.800 0.583 0.000 2.802 123 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.222 123 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.222 123 G C 1.774 176.986 174.900 0.520 0.000 1.248 123 G CA 2.338 47.890 45.100 0.753 0.000 0.787 123 G HN 0.399 nan 8.290 nan 0.000 0.643 124 V N 0.182 120.256 119.914 0.268 0.000 2.370 124 V HA -0.260 3.860 4.120 -0.000 0.000 0.252 124 V C 2.215 178.395 176.094 0.143 0.000 1.068 124 V CA 2.397 64.805 62.300 0.181 0.000 1.061 124 V CB -0.785 31.082 31.823 0.073 0.000 0.656 124 V HN 0.619 nan 8.190 nan 0.000 0.455 125 W N 0.454 121.678 121.300 -0.127 0.000 2.274 125 W HA -0.385 4.275 4.660 -0.000 0.000 0.333 125 W C 2.353 178.749 176.519 -0.204 0.000 1.290 125 W CA 2.387 59.595 57.345 -0.228 0.000 1.208 125 W CB -0.513 28.660 29.460 -0.479 0.000 1.155 125 W HN 0.279 nan 8.180 nan 0.000 0.462 126 I N 1.637 122.554 120.570 0.579 0.000 2.118 126 I HA -0.248 3.922 4.170 -0.000 0.000 0.241 126 I C 1.705 177.953 176.117 0.219 0.000 1.070 126 I CA 1.849 63.466 61.300 0.527 0.000 1.327 126 I CB -0.790 37.280 38.000 0.118 0.000 1.034 126 I HN -0.079 nan 8.210 nan 0.000 0.405 127 R N 1.236 121.854 120.500 0.198 0.000 4.624 127 R HA 0.247 4.587 4.340 -0.000 0.000 0.214 127 R C -1.031 175.320 176.300 0.084 0.000 2.026 127 R CA 0.164 56.371 56.100 0.178 0.000 1.676 127 R CB -1.162 29.370 30.300 0.387 0.000 1.291 127 R HN 0.340 nan 8.270 nan 0.000 0.739 128 T N 0.280 114.827 114.554 -0.012 0.000 3.295 128 T HA 0.284 4.634 4.350 -0.000 0.000 0.331 128 T C -2.725 171.883 174.700 -0.155 0.000 1.142 128 T CA -1.324 60.717 62.100 -0.098 0.000 1.078 128 T CB 2.221 70.985 68.868 -0.173 0.000 1.150 128 T HN -0.082 nan 8.240 nan 0.000 0.465 129 P HA -0.051 nan 4.420 nan 0.000 0.272 129 P C -1.674 175.571 177.300 -0.091 0.000 1.210 129 P CA -0.726 62.385 63.100 0.019 0.000 0.789 129 P CB 0.268 32.102 31.700 0.224 0.000 0.849 130 P HA -0.205 nan 4.420 nan 0.000 0.198 130 P C 0.644 177.770 177.300 -0.290 0.000 1.043 130 P CA 1.446 64.433 63.100 -0.188 0.000 0.892 130 P CB -0.553 31.072 31.700 -0.126 0.000 0.701 131 A N -1.545 121.020 122.820 -0.425 0.000 2.208 131 A HA -0.108 4.212 4.320 -0.000 0.000 0.202 131 A C 0.156 177.305 177.584 -0.724 0.000 1.327 131 A CA 0.743 52.450 52.037 -0.550 0.000 0.930 131 A CB -1.961 16.680 19.000 -0.598 0.000 0.757 131 A HN 0.325 nan 8.150 nan 0.000 0.507 132 Y N -0.368 119.837 120.300 -0.157 0.000 2.696 132 Y HA 0.309 4.859 4.550 -0.000 0.000 0.255 132 Y C 0.455 176.208 175.900 -0.246 0.000 1.103 132 Y CA -0.697 57.306 58.100 -0.162 0.000 1.126 132 Y CB 0.251 38.625 38.460 -0.142 0.000 1.197 132 Y HN 0.539 nan 8.280 nan 0.000 0.574 133 R N -1.838 118.535 120.500 -0.212 0.000 2.664 133 R HA 0.605 4.945 4.340 -0.000 0.000 0.266 133 R C -3.379 172.791 176.300 -0.218 0.000 1.046 133 R CA -1.869 54.010 56.100 -0.368 0.000 0.885 133 R CB 0.672 30.427 30.300 -0.909 0.000 1.254 133 R HN -0.188 nan 8.270 nan 0.000 0.465 134 P HA 0.053 nan 4.420 nan 0.000 0.273 134 P C -1.987 175.426 177.300 0.188 0.000 1.248 134 P CA -0.846 62.310 63.100 0.094 0.000 0.817 134 P CB 0.061 31.878 31.700 0.196 0.000 0.995 135 P HA -0.095 nan 4.420 nan 0.000 0.220 135 P C -0.274 177.178 177.300 0.254 0.000 1.148 135 P CA 1.316 64.510 63.100 0.157 0.000 0.803 135 P CB -0.121 31.634 31.700 0.092 0.000 0.782 136 N N -4.058 114.843 118.700 0.335 0.000 3.348 136 N HA 0.431 5.171 4.740 -0.000 0.000 0.233 136 N C -1.475 174.113 175.510 0.130 0.000 1.440 136 N CA -1.038 52.115 53.050 0.172 0.000 0.887 136 N CB 0.583 39.037 38.487 -0.055 0.000 1.410 136 N HN -0.221 nan 8.380 nan 0.000 0.502 137 A N 0.392 122.814 122.820 -0.664 0.000 2.445 137 A HA 0.466 4.786 4.320 -0.000 0.000 0.242 137 A C -2.066 175.578 177.584 0.101 0.000 1.075 137 A CA -0.651 51.155 52.037 -0.386 0.000 0.777 137 A CB -0.661 17.860 19.000 -0.798 0.000 1.013 137 A HN 0.575 nan 8.150 nan 0.000 0.493 138 P HA 0.255 nan 4.420 nan 0.000 0.273 138 P C -0.640 176.924 177.300 0.439 0.000 1.252 138 P CA 0.144 63.435 63.100 0.319 0.000 0.809 138 P CB 0.280 32.189 31.700 0.348 0.000 1.017 139 I N -0.848 119.810 120.570 0.147 0.000 2.934 139 I HA 0.173 4.343 4.170 -0.000 0.000 0.306 139 I C 1.058 176.815 176.117 -0.600 0.000 1.110 139 I CA -0.659 60.526 61.300 -0.193 0.000 1.019 139 I CB 1.411 39.350 38.000 -0.102 0.000 1.227 139 I HN 0.210 nan 8.210 nan 0.000 0.434 140 L N 2.731 123.361 121.223 -0.989 0.000 2.013 140 L HA -0.225 4.115 4.340 -0.000 0.000 0.239 140 L C 1.085 177.540 176.870 -0.692 0.000 1.100 140 L CA 1.780 56.014 54.840 -1.010 0.000 0.826 140 L CB -0.823 40.642 42.059 -0.990 0.000 0.921 140 L HN 0.732 nan 8.230 nan 0.000 0.445 141 S N -0.948 114.467 115.700 -0.476 0.000 3.446 141 S HA -0.218 4.252 4.470 -0.000 0.000 0.415 141 S C 1.352 176.151 174.600 0.332 0.000 1.146 141 S CA 0.437 58.744 58.200 0.178 0.000 0.887 141 S CB -0.051 63.249 63.200 0.167 0.000 0.630 141 S HN 0.728 nan 8.310 nan 0.000 0.453 142 T N 5.642 120.611 114.554 0.691 0.000 2.217 142 T HA -0.301 4.049 4.350 -0.000 0.000 0.206 142 T C 1.897 176.698 174.700 0.168 0.000 1.634 142 T CA 2.281 64.577 62.100 0.326 0.000 1.183 142 T CB -1.084 67.804 68.868 0.032 0.000 0.861 142 T HN 0.825 nan 8.240 nan 0.000 0.392 143 L N 0.826 122.108 121.223 0.097 0.000 2.079 143 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 143 L C -0.166 176.746 176.870 0.069 0.000 1.081 143 L CA 1.248 56.128 54.840 0.067 0.000 0.752 143 L CB -2.582 39.503 42.059 0.043 0.000 0.896 143 L HN 0.232 nan 8.230 nan 0.000 0.433 144 P HA -0.168 nan 4.420 nan 0.000 0.216 144 P C 0.624 177.967 177.300 0.072 0.000 1.157 144 P CA 1.353 64.491 63.100 0.064 0.000 0.880 144 P CB -0.081 31.651 31.700 0.055 0.000 0.791 145 E N -0.418 119.832 120.200 0.082 0.000 2.409 145 E HA 0.089 4.439 4.350 -0.000 0.000 0.257 145 E C 0.525 177.179 176.600 0.089 0.000 1.150 145 E CA 0.387 56.845 56.400 0.097 0.000 0.942 145 E CB 0.033 29.802 29.700 0.114 0.000 0.979 145 E HN 0.106 nan 8.360 nan 0.000 0.447 146 T N 0.748 115.358 114.554 0.093 0.000 2.729 146 T HA 0.246 4.596 4.350 -0.000 0.000 0.298 146 T C 0.555 175.300 174.700 0.075 0.000 1.013 146 T CA -0.401 61.746 62.100 0.078 0.000 0.957 146 T CB 0.448 69.363 68.868 0.078 0.000 1.130 146 T HN 0.315 nan 8.240 nan 0.000 0.526 147 T N 0.000 114.591 114.554 0.062 0.000 3.816 147 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 147 T CA 0.000 62.134 62.100 0.057 0.000 1.349 147 T CB 0.000 68.895 68.868 0.045 0.000 0.612 147 T HN 0.000 nan 8.240 nan 0.000 0.658