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 1mbv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNQELELSL NMAFARAREH RHEFMTVEHL LLALLSNPSA REALEACSVD DATA SEQUENCE LVALRQELEA FIEQTTPVLP ASEEERDTQP TLSFQRVLQR AVFHVQSSGR DATA SEQUENCE NEVTGANVLV AIFSEQESQA AYLLRKHEVS RLDVVNFISH GT 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 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 L N 3.545 124.792 121.223 0.041 0.000 2.334 2 L HA 0.463 4.802 4.340 -0.002 0.000 0.277 2 L C 0.174 177.067 176.870 0.038 0.000 1.075 2 L CA -0.893 53.972 54.840 0.042 0.000 0.804 2 L CB 1.193 43.283 42.059 0.052 0.000 1.174 2 L HN 0.763 nan 8.230 nan 0.000 0.438 3 N N 1.449 120.170 118.700 0.035 0.000 2.518 3 N HA 0.014 4.753 4.740 -0.002 0.000 0.266 3 N C 0.512 176.043 175.510 0.035 0.000 1.196 3 N CA -0.181 52.889 53.050 0.032 0.000 0.947 3 N CB 0.638 39.144 38.487 0.030 0.000 1.098 3 N HN 0.628 nan 8.380 nan 0.000 0.450 4 Q N 0.441 120.260 119.800 0.032 0.000 2.124 4 Q HA -0.311 4.028 4.340 -0.002 0.000 0.215 4 Q C 1.081 177.104 176.000 0.037 0.000 1.015 4 Q CA 2.208 58.031 55.803 0.034 0.000 0.890 4 Q CB -0.221 28.534 28.738 0.028 0.000 0.966 4 Q HN 0.714 nan 8.270 nan 0.000 0.412 5 E N 0.435 120.655 120.200 0.035 0.000 2.038 5 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 5 E C 2.074 178.698 176.600 0.040 0.000 1.000 5 E CA 0.922 57.343 56.400 0.035 0.000 0.803 5 E CB -0.469 29.250 29.700 0.032 0.000 0.750 5 E HN 0.255 nan 8.360 nan 0.000 0.448 6 L N 1.728 122.975 121.223 0.039 0.000 2.012 6 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 6 L C 2.183 179.088 176.870 0.058 0.000 1.073 6 L CA 2.005 56.870 54.840 0.041 0.000 0.748 6 L CB -0.547 41.533 42.059 0.035 0.000 0.891 6 L HN 0.102 nan 8.230 nan 0.000 0.431 7 E N -1.000 119.239 120.200 0.064 0.000 2.204 7 E HA -0.241 4.108 4.350 -0.002 0.000 0.195 7 E C 2.181 178.834 176.600 0.088 0.000 0.990 7 E CA 1.125 57.576 56.400 0.084 0.000 0.821 7 E CB -0.105 29.639 29.700 0.073 0.000 0.750 7 E HN 0.509 nan 8.360 nan 0.000 0.477 8 L N 0.190 121.454 121.223 0.068 0.000 1.988 8 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 8 L C 2.354 179.270 176.870 0.076 0.000 1.071 8 L CA 1.544 56.423 54.840 0.066 0.000 0.744 8 L CB -0.398 41.691 42.059 0.049 0.000 0.893 8 L HN -0.041 nan 8.230 nan 0.000 0.433 9 S N -0.516 115.223 115.700 0.065 0.000 2.420 9 S HA -0.191 4.278 4.470 -0.002 0.000 0.237 9 S C 1.821 176.473 174.600 0.087 0.000 1.023 9 S CA 1.495 59.733 58.200 0.063 0.000 0.991 9 S CB -0.415 62.811 63.200 0.044 0.000 0.792 9 S HN 0.330 nan 8.310 nan 0.000 0.488 10 L N 0.995 122.288 121.223 0.116 0.000 2.013 10 L HA -0.068 4.271 4.340 -0.002 0.000 0.204 10 L C 2.131 179.152 176.870 0.251 0.000 1.081 10 L CA 1.062 56.006 54.840 0.173 0.000 0.751 10 L CB -0.830 41.365 42.059 0.228 0.000 0.901 10 L HN 0.186 nan 8.230 nan 0.000 0.440 11 N N -0.146 118.705 118.700 0.251 0.000 2.182 11 N HA -0.266 4.473 4.740 -0.002 0.000 0.192 11 N C 1.569 177.193 175.510 0.190 0.000 1.007 11 N CA 1.490 54.679 53.050 0.232 0.000 0.873 11 N CB -0.297 38.267 38.487 0.128 0.000 0.998 11 N HN 0.193 nan 8.380 nan 0.000 0.436 12 M N 0.497 120.181 119.600 0.141 0.000 2.066 12 M HA -0.004 4.475 4.480 -0.002 0.000 0.259 12 M C 1.863 178.229 176.300 0.109 0.000 1.074 12 M CA 1.611 56.972 55.300 0.101 0.000 1.114 12 M CB -0.630 32.014 32.600 0.073 0.000 1.306 12 M HN 0.151 nan 8.290 nan 0.000 0.411 13 A N -0.944 121.940 122.820 0.107 0.000 1.972 13 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 13 A C 1.994 179.650 177.584 0.119 0.000 1.169 13 A CA 1.372 53.464 52.037 0.092 0.000 0.635 13 A CB -1.132 17.911 19.000 0.072 0.000 0.810 13 A HN 0.537 nan 8.150 nan 0.000 0.446 14 F N 0.282 120.261 119.950 0.048 0.000 2.060 14 F HA -0.063 4.463 4.527 -0.002 0.000 0.295 14 F C 2.806 178.603 175.800 -0.004 0.000 1.120 14 F CA 0.848 58.851 58.000 0.004 0.000 1.205 14 F CB -0.905 38.095 39.000 -0.001 0.000 0.986 14 F HN 0.250 nan 8.300 nan 0.000 0.470 15 A N 0.136 123.094 122.820 0.232 0.000 2.032 15 A HA -0.285 4.034 4.320 -0.002 0.000 0.221 15 A C 2.235 179.857 177.584 0.063 0.000 1.165 15 A CA 2.182 54.282 52.037 0.105 0.000 0.645 15 A CB -0.927 18.118 19.000 0.076 0.000 0.807 15 A HN 0.491 nan 8.150 nan 0.000 0.453 16 R N -0.455 120.077 120.500 0.054 0.000 2.093 16 R HA 0.175 4.514 4.340 -0.002 0.000 0.224 16 R C 1.989 178.241 176.300 -0.080 0.000 1.101 16 R CA 1.462 57.532 56.100 -0.050 0.000 0.979 16 R CB -0.544 29.715 30.300 -0.068 0.000 0.877 16 R HN 0.268 nan 8.270 nan 0.000 0.441 17 A N 0.646 123.504 122.820 0.063 0.000 2.168 17 A HA 0.038 4.357 4.320 -0.002 0.000 0.215 17 A C 1.934 179.541 177.584 0.038 0.000 1.152 17 A CA 0.729 52.833 52.037 0.112 0.000 0.716 17 A CB -0.252 18.840 19.000 0.154 0.000 0.794 17 A HN 0.380 nan 8.150 nan 0.000 0.465 18 R N -0.821 119.703 120.500 0.039 0.000 2.090 18 R HA -0.007 4.332 4.340 -0.002 0.000 0.219 18 R C 2.165 178.470 176.300 0.008 0.000 1.100 18 R CA 0.999 57.110 56.100 0.018 0.000 0.991 18 R CB -0.198 30.111 30.300 0.015 0.000 0.893 18 R HN 0.758 nan 8.270 nan 0.000 0.443 19 E N 0.651 120.865 120.200 0.024 0.000 2.160 19 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 19 E C 0.879 177.562 176.600 0.139 0.000 0.991 19 E CA 1.305 57.749 56.400 0.073 0.000 0.810 19 E CB 0.054 29.812 29.700 0.097 0.000 0.742 19 E HN 0.569 nan 8.360 nan 0.000 0.466 20 H N -0.393 118.575 119.070 -0.171 0.000 2.549 20 H HA 0.272 4.827 4.556 -0.002 0.000 0.279 20 H C -0.137 174.992 175.328 -0.332 0.000 1.018 20 H CA -0.170 55.701 56.048 -0.295 0.000 1.175 20 H CB 0.309 29.764 29.762 -0.511 0.000 1.485 20 H HN 0.066 nan 8.280 nan 0.000 0.543 21 R N 0.946 121.398 120.500 -0.080 0.000 3.333 21 R HA -0.185 4.154 4.340 -0.002 0.000 0.256 21 R C -1.063 175.234 176.300 -0.004 0.000 1.010 21 R CA 0.261 56.334 56.100 -0.046 0.000 0.680 21 R CB -2.691 27.588 30.300 -0.035 0.000 1.102 21 R HN 0.596 nan 8.270 nan 0.000 0.440 22 H N 0.092 119.186 119.070 0.040 0.000 2.722 22 H HA 0.017 4.572 4.556 -0.002 0.000 0.328 22 H C 1.438 176.708 175.328 -0.096 0.000 1.067 22 H CA -0.061 55.994 56.048 0.012 0.000 1.447 22 H CB 1.321 31.130 29.762 0.079 0.000 1.469 22 H HN 0.315 nan 8.280 nan 0.000 0.544 23 E N 3.251 123.411 120.200 -0.067 0.000 2.051 23 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 23 E C -0.562 175.730 176.600 -0.514 0.000 0.991 23 E CA 1.052 57.206 56.400 -0.409 0.000 0.799 23 E CB 0.305 29.562 29.700 -0.738 0.000 0.748 23 E HN 0.372 nan 8.360 nan 0.000 0.449 24 F N 0.010 119.934 119.950 -0.044 0.000 2.546 24 F HA 0.366 4.892 4.527 -0.002 0.000 0.320 24 F C 0.039 175.653 175.800 -0.310 0.000 1.076 24 F CA -1.138 56.787 58.000 -0.125 0.000 0.928 24 F CB 1.621 40.568 39.000 -0.089 0.000 1.189 24 F HN -0.075 nan 8.300 nan 0.000 0.465 25 M N 3.430 122.920 119.600 -0.183 0.000 2.088 25 M HA 0.428 4.907 4.480 -0.002 0.000 0.346 25 M C -0.045 176.050 176.300 -0.341 0.000 1.111 25 M CA -0.049 54.889 55.300 -0.603 0.000 1.017 25 M CB 0.842 33.013 32.600 -0.714 0.000 1.568 25 M HN 0.815 nan 8.290 nan 0.000 0.445 26 T N 1.378 115.889 114.554 -0.073 0.000 2.880 26 T HA 0.421 4.770 4.350 -0.002 0.000 0.279 26 T C 0.943 175.845 174.700 0.336 0.000 0.990 26 T CA -0.760 61.474 62.100 0.224 0.000 0.938 26 T CB 0.774 69.840 68.868 0.330 0.000 1.206 26 T HN 0.479 nan 8.240 nan 0.000 0.573 27 V N 1.130 121.182 119.914 0.229 0.000 2.358 27 V HA -0.060 4.059 4.120 -0.002 0.000 0.246 27 V C 2.822 178.965 176.094 0.081 0.000 1.047 27 V CA 2.017 64.391 62.300 0.122 0.000 1.035 27 V CB -1.212 30.616 31.823 0.007 0.000 0.658 27 V HN 0.849 nan 8.190 nan 0.000 0.452 28 E N -0.189 120.052 120.200 0.069 0.000 2.130 28 E HA -0.236 4.113 4.350 -0.002 0.000 0.196 28 E C 2.064 178.662 176.600 -0.003 0.000 0.998 28 E CA 1.671 58.065 56.400 -0.010 0.000 0.806 28 E CB -0.478 29.224 29.700 0.003 0.000 0.738 28 E HN 0.736 nan 8.360 nan 0.000 0.459 29 H N -0.653 118.445 119.070 0.046 0.000 2.352 29 H HA -0.095 4.460 4.556 -0.002 0.000 0.299 29 H C 1.824 177.168 175.328 0.027 0.000 1.097 29 H CA 1.394 57.463 56.048 0.035 0.000 1.311 29 H CB -0.228 29.546 29.762 0.019 0.000 1.377 29 H HN 0.090 nan 8.280 nan 0.000 0.504 30 L N -0.021 121.310 121.223 0.181 0.000 1.973 30 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 30 L C 2.193 179.064 176.870 0.000 0.000 1.073 30 L CA 1.286 56.176 54.840 0.084 0.000 0.746 30 L CB -0.994 41.078 42.059 0.023 0.000 0.891 30 L HN 0.280 nan 8.230 nan 0.000 0.433 31 L N -0.530 120.668 121.223 -0.041 0.000 2.103 31 L HA -0.259 4.080 4.340 -0.002 0.000 0.215 31 L C 2.354 179.190 176.870 -0.057 0.000 1.080 31 L CA 2.263 57.055 54.840 -0.079 0.000 0.764 31 L CB -1.021 40.960 42.059 -0.129 0.000 0.890 31 L HN 0.476 nan 8.230 nan 0.000 0.435 32 L N -0.426 120.773 121.223 -0.041 0.000 1.976 32 L HA -0.103 4.236 4.340 -0.002 0.000 0.209 32 L C 2.518 179.383 176.870 -0.008 0.000 1.071 32 L CA 2.001 56.823 54.840 -0.030 0.000 0.746 32 L CB -0.760 41.278 42.059 -0.036 0.000 0.890 32 L HN 0.274 nan 8.230 nan 0.000 0.432 33 A N -0.531 122.296 122.820 0.012 0.000 2.076 33 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 33 A C 2.251 179.841 177.584 0.011 0.000 1.160 33 A CA 1.822 53.872 52.037 0.022 0.000 0.653 33 A CB -0.945 18.081 19.000 0.044 0.000 0.801 33 A HN 0.553 nan 8.150 nan 0.000 0.455 34 L N -0.779 120.441 121.223 -0.005 0.000 2.093 34 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 34 L C 2.339 179.201 176.870 -0.013 0.000 1.085 34 L CA 0.814 55.647 54.840 -0.013 0.000 0.755 34 L CB -0.472 41.568 42.059 -0.031 0.000 0.904 34 L HN 0.415 nan 8.230 nan 0.000 0.435 35 L N -0.216 120.997 121.223 -0.017 0.000 2.197 35 L HA -0.211 4.128 4.340 -0.002 0.000 0.215 35 L C 1.530 178.396 176.870 -0.006 0.000 1.095 35 L CA 1.434 56.266 54.840 -0.014 0.000 0.764 35 L CB -0.502 41.550 42.059 -0.011 0.000 0.897 35 L HN 0.394 nan 8.230 nan 0.000 0.436 36 S N -1.484 114.217 115.700 0.001 0.000 2.383 36 S HA 0.188 4.657 4.470 -0.002 0.000 0.227 36 S C -0.123 174.484 174.600 0.011 0.000 1.261 36 S CA -0.786 57.418 58.200 0.007 0.000 1.262 36 S CB -0.186 63.021 63.200 0.012 0.000 0.992 36 S HN 0.334 nan 8.310 nan 0.000 0.491 37 N N 1.546 120.250 118.700 0.007 0.000 2.399 37 N HA 0.361 5.100 4.740 -0.002 0.000 0.284 37 N C -2.574 172.943 175.510 0.010 0.000 1.025 37 N CA -1.782 51.275 53.050 0.012 0.000 0.885 37 N CB 2.269 40.763 38.487 0.011 0.000 1.339 37 N HN -0.099 nan 8.380 nan 0.000 0.487 38 P HA -0.234 nan 4.420 nan 0.000 0.207 38 P C 1.446 178.760 177.300 0.025 0.000 1.115 38 P CA 1.775 64.888 63.100 0.023 0.000 0.956 38 P CB 0.092 31.810 31.700 0.029 0.000 0.774 39 S N -1.600 114.121 115.700 0.035 0.000 2.380 39 S HA -0.282 4.187 4.470 -0.002 0.000 0.229 39 S C 1.851 176.468 174.600 0.028 0.000 1.043 39 S CA 1.834 60.065 58.200 0.050 0.000 1.038 39 S CB -1.162 62.068 63.200 0.050 0.000 0.872 39 S HN 0.166 nan 8.310 nan 0.000 0.456 40 A N 2.525 125.348 122.820 0.005 0.000 1.832 40 A HA -0.099 4.220 4.320 -0.002 0.000 0.214 40 A C 2.075 179.626 177.584 -0.055 0.000 1.200 40 A CA 1.734 53.761 52.037 -0.018 0.000 0.610 40 A CB -0.920 18.071 19.000 -0.014 0.000 0.842 40 A HN 0.783 nan 8.150 nan 0.000 0.444 41 R N -0.132 120.341 120.500 -0.045 0.000 2.105 41 R HA -0.159 4.180 4.340 -0.002 0.000 0.239 41 R C 1.838 178.069 176.300 -0.116 0.000 1.135 41 R CA 1.815 57.876 56.100 -0.064 0.000 0.967 41 R CB -0.693 29.586 30.300 -0.035 0.000 0.861 41 R HN 0.603 nan 8.270 nan 0.000 0.442 42 E N 0.783 120.922 120.200 -0.102 0.000 2.065 42 E HA -0.280 4.069 4.350 -0.002 0.000 0.201 42 E C 2.161 178.472 176.600 -0.483 0.000 1.016 42 E CA 1.846 58.158 56.400 -0.146 0.000 0.818 42 E CB -0.213 29.493 29.700 0.011 0.000 0.749 42 E HN 0.565 nan 8.360 nan 0.000 0.453 43 A N 0.712 123.174 122.820 -0.596 0.000 1.883 43 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 43 A C 2.188 179.451 177.584 -0.535 0.000 1.186 43 A CA 1.288 52.748 52.037 -0.962 0.000 0.624 43 A CB -0.736 18.009 19.000 -0.424 0.000 0.822 43 A HN 0.203 nan 8.150 nan 0.000 0.444 44 L N -0.697 120.366 121.223 -0.267 0.000 1.989 44 L HA -0.243 4.096 4.340 -0.002 0.000 0.211 44 L C 2.708 179.496 176.870 -0.138 0.000 1.071 44 L CA 1.885 56.639 54.840 -0.143 0.000 0.749 44 L CB -0.751 41.263 42.059 -0.075 0.000 0.890 44 L HN 0.502 nan 8.230 nan 0.000 0.431 45 E N 0.222 120.337 120.200 -0.143 0.000 2.049 45 E HA -0.294 4.055 4.350 -0.002 0.000 0.198 45 E C 2.206 178.740 176.600 -0.109 0.000 1.007 45 E CA 1.360 57.702 56.400 -0.096 0.000 0.809 45 E CB -0.324 29.332 29.700 -0.074 0.000 0.749 45 E HN 0.523 nan 8.360 nan 0.000 0.450 46 A N 0.557 123.256 122.820 -0.202 0.000 2.084 46 A HA -0.207 4.112 4.320 -0.002 0.000 0.221 46 A C 2.107 179.646 177.584 -0.074 0.000 1.161 46 A CA 1.229 53.179 52.037 -0.146 0.000 0.653 46 A CB -0.572 18.218 19.000 -0.350 0.000 0.802 46 A HN 0.382 nan 8.150 nan 0.000 0.457 47 C N -0.562 118.679 119.300 -0.097 0.000 2.791 47 C HA 0.379 4.837 4.460 -0.002 0.000 0.270 47 C C 0.962 175.939 174.990 -0.021 0.000 1.257 47 C CA 0.275 59.270 59.018 -0.037 0.000 1.699 47 C CB -1.439 26.283 27.740 -0.031 0.000 1.904 47 C HN 0.625 nan 8.230 nan 0.000 0.603 48 S N 0.197 115.879 115.700 -0.031 0.000 3.886 48 S HA -0.115 4.354 4.470 -0.002 0.000 0.398 48 S C -0.278 174.306 174.600 -0.027 0.000 0.931 48 S CA 0.007 58.192 58.200 -0.025 0.000 1.217 48 S CB -1.601 61.588 63.200 -0.019 0.000 0.874 48 S HN 0.449 nan 8.310 nan 0.000 0.521 49 V N 1.914 121.815 119.914 -0.021 0.000 2.481 49 V HA 0.281 4.400 4.120 -0.002 0.000 0.286 49 V C 0.796 176.882 176.094 -0.013 0.000 1.042 49 V CA -0.630 61.672 62.300 0.004 0.000 0.928 49 V CB 1.710 33.555 31.823 0.037 0.000 0.986 49 V HN 0.568 nan 8.190 nan 0.000 0.462 50 D N 4.423 124.792 120.400 -0.051 0.000 2.489 50 D HA 0.051 4.690 4.640 -0.002 0.000 0.237 50 D C 1.305 177.614 176.300 0.015 0.000 1.212 50 D CA 0.070 54.036 54.000 -0.057 0.000 1.058 50 D CB 0.474 41.184 40.800 -0.151 0.000 1.098 50 D HN 0.496 nan 8.370 nan 0.000 0.509 51 L N 2.486 123.717 121.223 0.013 0.000 2.456 51 L HA -0.201 4.138 4.340 -0.002 0.000 0.225 51 L C 1.780 178.666 176.870 0.026 0.000 1.142 51 L CA 0.692 55.545 54.840 0.021 0.000 0.796 51 L CB 0.021 42.083 42.059 0.004 0.000 0.920 51 L HN 0.320 nan 8.230 nan 0.000 0.446 52 V N -1.239 118.688 119.914 0.022 0.000 2.690 52 V HA 0.039 4.158 4.120 -0.002 0.000 0.240 52 V C 2.499 178.618 176.094 0.041 0.000 1.078 52 V CA 1.138 63.452 62.300 0.024 0.000 1.102 52 V CB -0.059 31.771 31.823 0.011 0.000 0.800 52 V HN 0.380 nan 8.190 nan 0.000 0.479 53 A N -0.109 122.737 122.820 0.042 0.000 2.019 53 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 53 A C 2.078 179.767 177.584 0.175 0.000 1.164 53 A CA 1.789 53.870 52.037 0.074 0.000 0.644 53 A CB -0.406 18.593 19.000 -0.001 0.000 0.805 53 A HN 0.400 nan 8.150 nan 0.000 0.449 54 L N -0.323 121.033 121.223 0.221 0.000 1.950 54 L HA -0.063 4.276 4.340 -0.002 0.000 0.210 54 L C 2.455 179.354 176.870 0.048 0.000 1.079 54 L CA 2.370 57.295 54.840 0.142 0.000 0.754 54 L CB -0.842 41.262 42.059 0.075 0.000 0.889 54 L HN 0.508 nan 8.230 nan 0.000 0.433 55 R N -0.750 119.770 120.500 0.034 0.000 2.224 55 R HA -0.327 4.012 4.340 -0.002 0.000 0.255 55 R C 2.157 178.474 176.300 0.029 0.000 1.130 55 R CA 2.617 58.729 56.100 0.020 0.000 0.957 55 R CB -0.474 29.839 30.300 0.022 0.000 0.907 55 R HN 0.600 nan 8.270 nan 0.000 0.446 56 Q N 0.033 119.859 119.800 0.043 0.000 1.921 56 Q HA -0.227 4.112 4.340 -0.002 0.000 0.208 56 Q C 2.132 178.165 176.000 0.055 0.000 0.994 56 Q CA 2.227 58.059 55.803 0.048 0.000 0.857 56 Q CB -0.315 28.453 28.738 0.051 0.000 0.925 56 Q HN 0.535 nan 8.270 nan 0.000 0.421 57 E N 0.449 120.688 120.200 0.065 0.000 2.236 57 E HA -0.252 4.097 4.350 -0.002 0.000 0.205 57 E C 2.002 178.640 176.600 0.064 0.000 1.028 57 E CA 1.207 57.648 56.400 0.069 0.000 0.827 57 E CB -0.224 29.513 29.700 0.062 0.000 0.735 57 E HN 0.319 nan 8.360 nan 0.000 0.470 58 L N 0.525 121.763 121.223 0.025 0.000 2.071 58 L HA -0.122 4.217 4.340 -0.002 0.000 0.201 58 L C 2.500 179.404 176.870 0.057 0.000 1.076 58 L CA 0.732 55.581 54.840 0.016 0.000 0.755 58 L CB -0.358 41.675 42.059 -0.043 0.000 0.915 58 L HN 0.055 nan 8.230 nan 0.000 0.445 59 E N 0.507 120.725 120.200 0.031 0.000 2.086 59 E HA -0.314 4.035 4.350 -0.002 0.000 0.200 59 E C 2.150 178.783 176.600 0.055 0.000 1.012 59 E CA 1.685 58.105 56.400 0.034 0.000 0.812 59 E CB -0.250 29.476 29.700 0.043 0.000 0.743 59 E HN 0.507 nan 8.360 nan 0.000 0.453 60 A N 0.957 123.821 122.820 0.072 0.000 1.877 60 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 60 A C 2.031 179.663 177.584 0.080 0.000 1.186 60 A CA 1.526 53.607 52.037 0.073 0.000 0.620 60 A CB -0.766 18.282 19.000 0.080 0.000 0.822 60 A HN 0.324 nan 8.150 nan 0.000 0.443 61 F N 0.407 120.336 119.950 -0.035 0.000 2.293 61 F HA 0.010 4.536 4.527 -0.001 0.000 0.297 61 F C 1.837 177.592 175.800 -0.075 0.000 1.089 61 F CA 0.940 58.910 58.000 -0.049 0.000 1.377 61 F CB -0.188 38.780 39.000 -0.052 0.000 1.051 61 F HN 0.161 nan 8.300 nan 0.000 0.511 62 I N 0.280 120.914 120.570 0.106 0.000 2.208 62 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 62 I C 2.371 178.374 176.117 -0.190 0.000 1.097 62 I CA 1.684 62.920 61.300 -0.106 0.000 1.363 62 I CB -0.461 37.389 38.000 -0.250 0.000 1.051 62 I HN 0.196 nan 8.210 nan 0.000 0.413 63 E N 1.279 121.429 120.200 -0.084 0.000 2.001 63 E HA -0.252 4.097 4.350 -0.002 0.000 0.195 63 E C 2.143 178.681 176.600 -0.105 0.000 1.002 63 E CA 1.672 58.054 56.400 -0.030 0.000 0.819 63 E CB -0.262 29.455 29.700 0.028 0.000 0.769 63 E HN 0.374 nan 8.360 nan 0.000 0.454 64 Q N -0.876 118.834 119.800 -0.150 0.000 2.217 64 Q HA -0.192 4.147 4.340 -0.002 0.000 0.209 64 Q C 1.865 177.723 176.000 -0.236 0.000 0.988 64 Q CA 2.115 57.813 55.803 -0.176 0.000 0.878 64 Q CB -0.311 28.310 28.738 -0.195 0.000 0.909 64 Q HN 0.535 nan 8.270 nan 0.000 0.424 65 T N -4.716 109.610 114.554 -0.381 0.000 2.985 65 T HA 0.093 4.442 4.350 -0.002 0.000 0.254 65 T C 0.696 175.286 174.700 -0.184 0.000 1.021 65 T CA -0.237 61.658 62.100 -0.342 0.000 0.957 65 T CB 0.422 68.928 68.868 -0.604 0.000 1.047 65 T HN -0.124 nan 8.240 nan 0.000 0.511 66 T N 4.934 119.391 114.554 -0.162 0.000 2.739 66 T HA 0.399 4.747 4.350 -0.002 0.000 0.298 66 T C -2.549 172.153 174.700 0.004 0.000 0.929 66 T CA -0.834 61.224 62.100 -0.070 0.000 1.014 66 T CB 0.829 69.563 68.868 -0.223 0.000 0.914 66 T HN 0.193 nan 8.240 nan 0.000 0.509 67 P HA 0.105 nan 4.420 nan 0.000 0.265 67 P C -0.756 176.567 177.300 0.038 0.000 1.187 67 P CA -0.154 62.972 63.100 0.044 0.000 0.766 67 P CB 0.462 32.198 31.700 0.061 0.000 0.820 68 V N 4.089 124.030 119.914 0.045 0.000 2.547 68 V HA 0.297 4.416 4.120 -0.002 0.000 0.299 68 V C 0.569 176.657 176.094 -0.011 0.000 1.040 68 V CA -0.907 61.429 62.300 0.059 0.000 0.913 68 V CB 1.333 33.203 31.823 0.077 0.000 0.992 68 V HN 0.363 nan 8.190 nan 0.000 0.449 69 L N 4.137 125.342 121.223 -0.029 0.000 2.467 69 L HA 0.294 4.633 4.340 -0.002 0.000 0.270 69 L C -2.095 174.755 176.870 -0.033 0.000 1.205 69 L CA -1.334 53.475 54.840 -0.051 0.000 0.828 69 L CB 0.416 42.440 42.059 -0.059 0.000 1.101 69 L HN 0.464 nan 8.230 nan 0.000 0.479 70 P HA 0.105 nan 4.420 nan 0.000 0.276 70 P C 0.178 177.463 177.300 -0.025 0.000 1.253 70 P CA -0.257 62.828 63.100 -0.025 0.000 0.766 70 P CB 1.245 32.931 31.700 -0.024 0.000 0.845 71 A N 3.025 125.832 122.820 -0.022 0.000 2.054 71 A HA -0.250 4.069 4.320 -0.002 0.000 0.223 71 A C 2.138 179.709 177.584 -0.021 0.000 1.169 71 A CA 2.250 54.274 52.037 -0.022 0.000 0.655 71 A CB -1.357 17.631 19.000 -0.021 0.000 0.812 71 A HN 0.535 nan 8.150 nan 0.000 0.462 72 S N 0.148 115.836 115.700 -0.020 0.000 2.426 72 S HA -0.155 4.314 4.470 -0.002 0.000 0.220 72 S C 0.872 175.460 174.600 -0.020 0.000 1.040 72 S CA 1.526 59.715 58.200 -0.018 0.000 1.094 72 S CB -0.388 62.801 63.200 -0.017 0.000 1.072 72 S HN 0.883 nan 8.310 nan 0.000 0.415 73 E N 0.699 120.886 120.200 -0.022 0.000 2.242 73 E HA 0.405 4.754 4.350 -0.002 0.000 0.275 73 E C -0.398 176.186 176.600 -0.027 0.000 1.002 73 E CA -0.564 55.822 56.400 -0.023 0.000 0.841 73 E CB 0.831 30.517 29.700 -0.023 0.000 1.109 73 E HN -0.018 nan 8.360 nan 0.000 0.394 74 E N 1.412 121.596 120.200 -0.026 0.000 2.548 74 E HA 0.031 4.379 4.350 -0.002 0.000 0.206 74 E C -0.361 176.221 176.600 -0.030 0.000 1.005 74 E CA 0.055 56.438 56.400 -0.029 0.000 0.951 74 E CB 0.397 30.081 29.700 -0.025 0.000 1.035 74 E HN 0.565 nan 8.360 nan 0.000 0.470 75 E N 0.742 120.925 120.200 -0.028 0.000 2.296 75 E HA 0.082 4.431 4.350 -0.002 0.000 0.196 75 E C -0.066 176.515 176.600 -0.031 0.000 1.143 75 E CA 0.143 56.527 56.400 -0.027 0.000 1.145 75 E CB 0.388 30.075 29.700 -0.021 0.000 1.215 75 E HN -0.203 nan 8.360 nan 0.000 0.447 76 R N 0.524 121.000 120.500 -0.039 0.000 2.651 76 R HA 0.392 4.731 4.340 -0.002 0.000 0.278 76 R C -1.250 175.018 176.300 -0.054 0.000 1.010 76 R CA -0.739 55.331 56.100 -0.049 0.000 0.896 76 R CB 1.674 31.935 30.300 -0.065 0.000 1.211 76 R HN -0.010 nan 8.270 nan 0.000 0.456 77 D N 0.170 120.538 120.400 -0.054 0.000 2.575 77 D HA 0.272 4.911 4.640 -0.002 0.000 0.236 77 D C -0.704 175.569 176.300 -0.045 0.000 1.075 77 D CA -0.283 53.685 54.000 -0.054 0.000 0.860 77 D CB 2.027 42.790 40.800 -0.062 0.000 1.475 77 D HN 0.306 nan 8.370 nan 0.000 0.474 78 T N 2.654 117.194 114.554 -0.023 0.000 2.656 78 T HA -0.081 4.267 4.350 -0.002 0.000 0.263 78 T C 0.394 175.130 174.700 0.060 0.000 1.017 78 T CA 0.353 62.463 62.100 0.017 0.000 1.216 78 T CB 0.122 69.061 68.868 0.118 0.000 0.989 78 T HN 0.109 nan 8.240 nan 0.000 0.507 79 Q N 3.788 123.621 119.800 0.055 0.000 2.274 79 Q HA 0.241 4.580 4.340 -0.002 0.000 0.256 79 Q C -2.429 173.660 176.000 0.149 0.000 0.927 79 Q CA -2.313 53.576 55.803 0.143 0.000 0.939 79 Q CB 1.526 30.406 28.738 0.237 0.000 1.201 79 Q HN 0.359 nan 8.270 nan 0.000 0.426 80 P HA 0.003 nan 4.420 nan 0.000 0.271 80 P C -0.396 176.859 177.300 -0.076 0.000 1.226 80 P CA 0.051 63.005 63.100 -0.243 0.000 0.765 80 P CB 0.478 32.025 31.700 -0.256 0.000 0.835 81 T N 1.136 115.640 114.554 -0.083 0.000 2.791 81 T HA 0.002 4.351 4.350 -0.002 0.000 0.323 81 T C 1.314 176.017 174.700 0.004 0.000 1.082 81 T CA -0.388 61.653 62.100 -0.098 0.000 1.084 81 T CB 0.239 69.050 68.868 -0.095 0.000 0.992 81 T HN 0.030 nan 8.240 nan 0.000 0.547 82 L N 1.313 122.515 121.223 -0.033 0.000 2.012 82 L HA -0.056 4.283 4.340 -0.002 0.000 0.210 82 L C 3.056 179.954 176.870 0.047 0.000 1.073 82 L CA 1.959 56.806 54.840 0.011 0.000 0.748 82 L CB -1.290 40.757 42.059 -0.020 0.000 0.891 82 L HN 0.943 nan 8.230 nan 0.000 0.431 83 S N -1.483 114.234 115.700 0.030 0.000 2.387 83 S HA -0.262 4.207 4.470 -0.002 0.000 0.230 83 S C 2.000 176.648 174.600 0.080 0.000 1.035 83 S CA 1.494 59.714 58.200 0.033 0.000 1.014 83 S CB -0.441 62.767 63.200 0.013 0.000 0.836 83 S HN 0.428 nan 8.310 nan 0.000 0.466 84 F N 1.981 121.904 119.950 -0.044 0.000 2.060 84 F HA -0.066 4.460 4.527 -0.001 0.000 0.295 84 F C 2.486 178.272 175.800 -0.023 0.000 1.120 84 F CA 1.918 59.893 58.000 -0.042 0.000 1.205 84 F CB -0.843 38.123 39.000 -0.056 0.000 0.986 84 F HN 0.206 nan 8.300 nan 0.000 0.470 85 Q N 0.144 120.182 119.800 0.397 0.000 2.133 85 Q HA -0.278 4.060 4.340 -0.002 0.000 0.208 85 Q C 2.334 178.383 176.000 0.081 0.000 0.991 85 Q CA 2.212 58.165 55.803 0.250 0.000 0.867 85 Q CB -0.355 28.487 28.738 0.174 0.000 0.911 85 Q HN 0.503 nan 8.270 nan 0.000 0.417 86 R N -0.280 120.243 120.500 0.039 0.000 2.075 86 R HA -0.091 4.247 4.340 -0.002 0.000 0.232 86 R C 2.392 178.666 176.300 -0.043 0.000 1.126 86 R CA 1.194 57.290 56.100 -0.006 0.000 0.963 86 R CB -0.403 29.889 30.300 -0.013 0.000 0.858 86 R HN 0.112 nan 8.270 nan 0.000 0.435 87 V N 1.875 121.736 119.914 -0.088 0.000 2.223 87 V HA -0.262 3.857 4.120 -0.002 0.000 0.244 87 V C 2.476 178.486 176.094 -0.140 0.000 1.045 87 V CA 1.598 63.821 62.300 -0.130 0.000 1.000 87 V CB -0.541 31.158 31.823 -0.207 0.000 0.635 87 V HN 0.338 nan 8.190 nan 0.000 0.445 88 L N -0.304 120.781 121.223 -0.230 0.000 2.089 88 L HA -0.297 4.042 4.340 -0.002 0.000 0.213 88 L C 2.535 179.384 176.870 -0.035 0.000 1.079 88 L CA 2.219 56.956 54.840 -0.171 0.000 0.758 88 L CB -0.655 41.284 42.059 -0.200 0.000 0.891 88 L HN 0.544 nan 8.230 nan 0.000 0.433 89 Q N -0.755 119.043 119.800 -0.004 0.000 2.137 89 Q HA -0.199 4.140 4.340 -0.002 0.000 0.198 89 Q C 2.249 178.294 176.000 0.075 0.000 0.960 89 Q CA 0.831 56.663 55.803 0.048 0.000 0.847 89 Q CB 0.135 28.898 28.738 0.042 0.000 0.915 89 Q HN 0.351 nan 8.270 nan 0.000 0.448 90 R N -0.382 120.135 120.500 0.029 0.000 2.152 90 R HA -0.124 4.215 4.340 -0.002 0.000 0.232 90 R C 1.911 178.289 176.300 0.129 0.000 1.117 90 R CA 1.131 57.262 56.100 0.053 0.000 0.981 90 R CB -0.042 30.257 30.300 -0.002 0.000 0.870 90 R HN 0.231 nan 8.270 nan 0.000 0.451 91 A N -0.307 122.555 122.820 0.070 0.000 1.898 91 A HA -0.025 4.294 4.320 -0.002 0.000 0.214 91 A C 2.135 179.799 177.584 0.135 0.000 1.183 91 A CA 0.855 52.933 52.037 0.069 0.000 0.622 91 A CB -0.172 18.828 19.000 0.002 0.000 0.824 91 A HN 0.164 nan 8.150 nan 0.000 0.444 92 V N -0.932 119.056 119.914 0.123 0.000 2.295 92 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 92 V C 2.304 178.494 176.094 0.159 0.000 1.049 92 V CA 2.052 64.425 62.300 0.121 0.000 1.024 92 V CB -1.056 30.830 31.823 0.104 0.000 0.648 92 V HN 0.639 nan 8.190 nan 0.000 0.447 93 F N 0.745 120.729 119.950 0.056 0.000 2.202 93 F HA -0.225 4.301 4.527 -0.002 0.000 0.301 93 F C 2.471 178.321 175.800 0.082 0.000 1.082 93 F CA 2.208 60.241 58.000 0.055 0.000 1.313 93 F CB -0.397 38.631 39.000 0.046 0.000 1.024 93 F HN 0.357 nan 8.300 nan 0.000 0.495 94 H N -0.235 118.930 119.070 0.157 0.000 2.355 94 H HA -0.028 4.527 4.556 -0.002 0.000 0.303 94 H C 2.106 177.395 175.328 -0.064 0.000 1.061 94 H CA 1.927 57.998 56.048 0.039 0.000 1.368 94 H CB -0.556 29.277 29.762 0.119 0.000 1.412 94 H HN 0.166 nan 8.280 nan 0.000 0.523 95 V N 1.592 121.620 119.914 0.191 0.000 2.688 95 V HA -0.223 3.896 4.120 -0.002 0.000 0.256 95 V C 2.645 178.672 176.094 -0.112 0.000 1.084 95 V CA 1.937 64.265 62.300 0.047 0.000 1.103 95 V CB -0.656 31.227 31.823 0.101 0.000 0.688 95 V HN 0.444 nan 8.190 nan 0.000 0.480 96 Q N 0.363 120.071 119.800 -0.154 0.000 2.187 96 Q HA -0.105 4.234 4.340 -0.002 0.000 0.199 96 Q C 2.099 177.928 176.000 -0.284 0.000 0.957 96 Q CA 1.454 57.135 55.803 -0.203 0.000 0.857 96 Q CB 0.035 28.641 28.738 -0.221 0.000 0.929 96 Q HN 0.766 nan 8.270 nan 0.000 0.453 97 S N -0.866 114.596 115.700 -0.397 0.000 2.710 97 S HA 0.047 4.516 4.470 -0.002 0.000 0.224 97 S C 1.060 175.485 174.600 -0.291 0.000 0.948 97 S CA 0.361 58.345 58.200 -0.359 0.000 0.949 97 S CB 0.411 63.361 63.200 -0.417 0.000 0.778 97 S HN 0.259 nan 8.310 nan 0.000 0.498 98 S N -1.224 114.309 115.700 -0.279 0.000 2.666 98 S HA 0.538 5.007 4.470 -0.002 0.000 0.239 98 S C 1.574 176.090 174.600 -0.141 0.000 1.031 98 S CA 0.537 58.603 58.200 -0.224 0.000 1.015 98 S CB -0.151 62.882 63.200 -0.279 0.000 0.981 98 S HN 1.259 nan 8.310 nan 0.000 0.547 99 G N 2.449 111.170 108.800 -0.132 0.000 2.609 99 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.235 99 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.235 99 G C 0.280 175.140 174.900 -0.066 0.000 1.177 99 G CA 0.317 45.364 45.100 -0.089 0.000 0.707 99 G HN 0.752 nan 8.290 nan 0.000 0.513 100 R N 1.165 121.629 120.500 -0.060 0.000 2.500 100 R HA 0.078 4.417 4.340 -0.002 0.000 0.281 100 R C 1.230 177.513 176.300 -0.028 0.000 0.953 100 R CA 0.876 56.955 56.100 -0.035 0.000 1.108 100 R CB -0.068 30.217 30.300 -0.025 0.000 0.901 100 R HN 0.427 nan 8.270 nan 0.000 0.410 101 N N 1.620 120.310 118.700 -0.017 0.000 2.521 101 N HA -0.045 4.694 4.740 -0.002 0.000 0.188 101 N C -0.852 174.659 175.510 0.002 0.000 1.146 101 N CA 0.669 53.713 53.050 -0.010 0.000 0.893 101 N CB 0.437 38.920 38.487 -0.007 0.000 0.975 101 N HN 0.509 nan 8.380 nan 0.000 0.451 102 E N -0.482 119.723 120.200 0.008 0.000 2.248 102 E HA 0.288 4.637 4.350 -0.002 0.000 0.267 102 E C -1.063 175.555 176.600 0.030 0.000 0.877 102 E CA -0.805 55.607 56.400 0.020 0.000 0.759 102 E CB 2.667 32.378 29.700 0.020 0.000 1.182 102 E HN -0.206 nan 8.360 nan 0.000 0.418 103 V N 2.369 122.306 119.914 0.037 0.000 2.546 103 V HA 0.237 4.356 4.120 -0.002 0.000 0.284 103 V C 0.617 176.735 176.094 0.040 0.000 1.050 103 V CA -0.208 62.120 62.300 0.047 0.000 0.981 103 V CB 1.238 33.090 31.823 0.047 0.000 0.990 103 V HN 0.852 nan 8.190 nan 0.000 0.474 104 T N 1.630 116.209 114.554 0.041 0.000 2.948 104 T HA 0.520 4.869 4.350 -0.002 0.000 0.285 104 T C 1.370 176.085 174.700 0.025 0.000 1.019 104 T CA 0.063 62.184 62.100 0.036 0.000 1.013 104 T CB 1.678 70.572 68.868 0.043 0.000 1.117 104 T HN 0.719 nan 8.240 nan 0.000 0.533 105 G N 0.604 109.419 108.800 0.024 0.000 2.491 105 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.218 105 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.218 105 G C 1.795 176.700 174.900 0.009 0.000 1.180 105 G CA 0.975 46.082 45.100 0.012 0.000 0.774 105 G HN 1.205 nan 8.290 nan 0.000 0.562 106 A N 0.916 123.751 122.820 0.025 0.000 1.978 106 A HA -0.127 4.192 4.320 -0.002 0.000 0.220 106 A C 2.155 179.747 177.584 0.013 0.000 1.170 106 A CA 1.917 53.972 52.037 0.031 0.000 0.636 106 A CB -0.644 18.397 19.000 0.069 0.000 0.810 106 A HN 0.552 nan 8.150 nan 0.000 0.448 107 N N -0.443 118.260 118.700 0.004 0.000 2.120 107 N HA -0.117 4.622 4.740 -0.002 0.000 0.188 107 N C 1.510 176.993 175.510 -0.044 0.000 1.024 107 N CA 1.389 54.420 53.050 -0.031 0.000 0.852 107 N CB -0.163 38.330 38.487 0.011 0.000 1.003 107 N HN 0.313 nan 8.380 nan 0.000 0.424 108 V N 1.072 120.968 119.914 -0.029 0.000 2.379 108 V HA -0.143 3.976 4.120 -0.002 0.000 0.245 108 V C 2.164 178.235 176.094 -0.038 0.000 1.044 108 V CA 0.934 63.203 62.300 -0.053 0.000 1.036 108 V CB -0.543 31.235 31.823 -0.074 0.000 0.664 108 V HN 0.274 nan 8.190 nan 0.000 0.453 109 L N 0.581 121.799 121.223 -0.009 0.000 2.013 109 L HA -0.182 4.157 4.340 -0.002 0.000 0.212 109 L C 2.388 179.344 176.870 0.142 0.000 1.073 109 L CA 2.117 56.977 54.840 0.033 0.000 0.753 109 L CB -0.522 41.569 42.059 0.053 0.000 0.890 109 L HN 0.173 nan 8.230 nan 0.000 0.432 110 V N 0.073 120.054 119.914 0.112 0.000 2.392 110 V HA -0.317 3.802 4.120 -0.002 0.000 0.249 110 V C 2.794 178.981 176.094 0.155 0.000 1.059 110 V CA 1.601 63.983 62.300 0.136 0.000 1.051 110 V CB -1.746 30.049 31.823 -0.047 0.000 0.658 110 V HN 0.637 nan 8.190 nan 0.000 0.455 111 A N 0.467 123.313 122.820 0.043 0.000 1.865 111 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 111 A C 2.193 179.788 177.584 0.018 0.000 1.191 111 A CA 2.139 54.181 52.037 0.008 0.000 0.623 111 A CB -0.644 18.331 19.000 -0.042 0.000 0.826 111 A HN 0.491 nan 8.150 nan 0.000 0.444 112 I N -1.516 119.037 120.570 -0.029 0.000 2.181 112 I HA -0.342 3.827 4.170 -0.002 0.000 0.247 112 I C 2.157 178.209 176.117 -0.108 0.000 1.081 112 I CA 1.689 62.921 61.300 -0.113 0.000 1.340 112 I CB -0.534 37.340 38.000 -0.210 0.000 1.036 112 I HN 0.322 nan 8.210 nan 0.000 0.417 113 F N 0.617 120.526 119.950 -0.068 0.000 2.346 113 F HA -0.228 4.298 4.527 -0.001 0.000 0.301 113 F C 2.507 178.278 175.800 -0.048 0.000 1.070 113 F CA 1.331 59.297 58.000 -0.057 0.000 1.407 113 F CB -0.530 38.439 39.000 -0.052 0.000 1.072 113 F HN -0.007 nan 8.300 nan 0.000 0.543 114 S N -1.569 114.196 115.700 0.108 0.000 2.528 114 S HA 0.002 4.471 4.470 -0.002 0.000 0.219 114 S C 0.774 175.379 174.600 0.008 0.000 0.985 114 S CA 0.185 58.416 58.200 0.053 0.000 0.914 114 S CB -0.069 63.151 63.200 0.032 0.000 0.776 114 S HN 0.123 nan 8.310 nan 0.000 0.526 115 E N 2.206 122.395 120.200 -0.019 0.000 2.028 115 E HA 0.148 4.496 4.350 -0.002 0.000 0.275 115 E C 0.506 177.084 176.600 -0.036 0.000 1.171 115 E CA -0.076 56.304 56.400 -0.034 0.000 1.186 115 E CB 0.079 29.748 29.700 -0.052 0.000 1.256 115 E HN 0.509 nan 8.360 nan 0.000 0.474 116 Q N 0.386 120.177 119.800 -0.015 0.000 2.449 116 Q HA -0.152 4.187 4.340 -0.002 0.000 0.214 116 Q C 0.610 176.602 176.000 -0.014 0.000 0.986 116 Q CA 0.968 56.767 55.803 -0.007 0.000 0.893 116 Q CB 0.276 29.019 28.738 0.008 0.000 0.940 116 Q HN 0.388 nan 8.270 nan 0.000 0.477 117 E N 0.394 120.579 120.200 -0.024 0.000 2.499 117 E HA 0.055 4.404 4.350 -0.002 0.000 0.199 117 E C -0.188 176.385 176.600 -0.044 0.000 1.016 117 E CA -0.157 56.227 56.400 -0.027 0.000 0.933 117 E CB 0.729 30.416 29.700 -0.022 0.000 1.050 117 E HN 0.189 nan 8.360 nan 0.000 0.462 118 S N -0.291 115.373 115.700 -0.060 0.000 2.669 118 S HA 0.160 4.629 4.470 -0.002 0.000 0.270 118 S C 0.944 175.458 174.600 -0.143 0.000 1.225 118 S CA -0.630 57.516 58.200 -0.090 0.000 0.991 118 S CB 2.182 65.325 63.200 -0.096 0.000 0.987 118 S HN -0.004 nan 8.310 nan 0.000 0.552 119 Q N 1.073 120.715 119.800 -0.264 0.000 2.089 119 Q HA 0.166 4.505 4.340 -0.002 0.000 0.195 119 Q C 2.217 178.046 176.000 -0.286 0.000 0.963 119 Q CA 1.554 57.109 55.803 -0.413 0.000 0.834 119 Q CB -1.015 27.058 28.738 -1.108 0.000 0.906 119 Q HN 0.946 nan 8.270 nan 0.000 0.452 120 A N 0.566 123.204 122.820 -0.304 0.000 1.971 120 A HA -0.267 4.052 4.320 -0.002 0.000 0.222 120 A C 2.220 179.627 177.584 -0.296 0.000 1.182 120 A CA 2.233 54.109 52.037 -0.268 0.000 0.649 120 A CB -1.185 17.685 19.000 -0.216 0.000 0.818 120 A HN 0.549 nan 8.150 nan 0.000 0.458 121 A N -1.820 120.844 122.820 -0.259 0.000 1.903 121 A HA 0.076 4.395 4.320 -0.002 0.000 0.213 121 A C 2.111 179.568 177.584 -0.211 0.000 1.185 121 A CA 1.387 53.236 52.037 -0.314 0.000 0.628 121 A CB -0.791 18.075 19.000 -0.224 0.000 0.830 121 A HN 0.834 nan 8.150 nan 0.000 0.446 122 Y N 0.354 120.514 120.300 -0.234 0.000 2.165 122 Y HA -0.200 4.349 4.550 -0.002 0.000 0.286 122 Y C 1.784 177.562 175.900 -0.203 0.000 1.155 122 Y CA 1.644 59.638 58.100 -0.178 0.000 1.164 122 Y CB -0.374 37.989 38.460 -0.161 0.000 0.978 122 Y HN 0.177 nan 8.280 nan 0.000 0.513 123 L N 0.448 121.565 121.223 -0.177 0.000 1.955 123 L HA -0.256 4.083 4.340 -0.002 0.000 0.213 123 L C 2.554 179.135 176.870 -0.482 0.000 1.072 123 L CA 1.860 56.473 54.840 -0.377 0.000 0.755 123 L CB -1.449 40.416 42.059 -0.323 0.000 0.888 123 L HN 0.363 nan 8.230 nan 0.000 0.432 124 L N -1.123 119.858 121.223 -0.403 0.000 2.089 124 L HA -0.306 4.033 4.340 -0.002 0.000 0.213 124 L C 2.729 179.494 176.870 -0.175 0.000 1.079 124 L CA 1.381 56.029 54.840 -0.320 0.000 0.758 124 L CB -0.469 41.293 42.059 -0.495 0.000 0.891 124 L HN 0.308 nan 8.230 nan 0.000 0.433 125 R N -0.243 120.133 120.500 -0.207 0.000 2.193 125 R HA -0.113 4.226 4.340 -0.002 0.000 0.213 125 R C 2.225 178.424 176.300 -0.169 0.000 1.055 125 R CA 0.713 56.750 56.100 -0.106 0.000 0.995 125 R CB 0.095 30.341 30.300 -0.090 0.000 0.893 125 R HN 0.284 nan 8.270 nan 0.000 0.459 126 K N -0.568 119.639 120.400 -0.323 0.000 2.167 126 K HA -0.067 4.252 4.320 -0.002 0.000 0.203 126 K C 0.607 177.216 176.600 0.016 0.000 1.052 126 K CA 0.873 57.001 56.287 -0.265 0.000 0.956 126 K CB 0.139 32.366 32.500 -0.455 0.000 0.735 126 K HN 0.389 nan 8.250 nan 0.000 0.451 127 H N 0.842 119.822 119.070 -0.150 0.000 2.708 127 H HA 0.059 4.614 4.556 -0.002 0.000 0.309 127 H C -0.329 174.967 175.328 -0.053 0.000 1.084 127 H CA -0.266 55.730 56.048 -0.087 0.000 1.165 127 H CB 0.290 30.007 29.762 -0.075 0.000 1.388 127 H HN 0.230 nan 8.280 nan 0.000 0.553 128 E N -0.976 119.257 120.200 0.056 0.000 3.426 128 E HA -0.206 4.143 4.350 -0.002 0.000 0.291 128 E C 0.109 176.741 176.600 0.053 0.000 0.898 128 E CA 0.433 56.852 56.400 0.032 0.000 0.970 128 E CB -1.475 28.233 29.700 0.013 0.000 1.489 128 E HN 0.242 nan 8.360 nan 0.000 0.461 129 V N 1.126 121.096 119.914 0.095 0.000 3.003 129 V HA 0.345 4.464 4.120 -0.002 0.000 0.305 129 V C 0.790 176.994 176.094 0.183 0.000 1.078 129 V CA 0.567 62.950 62.300 0.139 0.000 1.083 129 V CB 1.725 33.685 31.823 0.229 0.000 1.039 129 V HN 0.372 nan 8.190 nan 0.000 0.481 130 S N 3.150 118.865 115.700 0.026 0.000 2.556 130 S HA 0.474 4.943 4.470 -0.002 0.000 0.271 130 S C 0.498 174.664 174.600 -0.723 0.000 1.135 130 S CA -0.746 57.355 58.200 -0.164 0.000 0.858 130 S CB 1.913 65.056 63.200 -0.094 0.000 1.114 130 S HN 0.676 nan 8.310 nan 0.000 0.468 131 R N 0.655 120.453 120.500 -1.169 0.000 2.112 131 R HA -0.127 4.212 4.340 -0.002 0.000 0.242 131 R C 1.901 177.884 176.300 -0.528 0.000 1.137 131 R CA 2.007 57.396 56.100 -1.184 0.000 0.944 131 R CB -0.778 29.141 30.300 -0.634 0.000 0.857 131 R HN 0.825 nan 8.270 nan 0.000 0.435 132 L N 0.954 121.993 121.223 -0.308 0.000 1.976 132 L HA -0.321 4.018 4.340 -0.002 0.000 0.223 132 L C 2.053 178.848 176.870 -0.125 0.000 1.081 132 L CA 2.128 56.874 54.840 -0.158 0.000 0.784 132 L CB -0.618 41.384 42.059 -0.096 0.000 0.896 132 L HN 0.369 nan 8.230 nan 0.000 0.438 133 D N -0.638 119.687 120.400 -0.125 0.000 2.160 133 D HA -0.230 4.409 4.640 -0.002 0.000 0.189 133 D C 2.106 178.390 176.300 -0.026 0.000 1.003 133 D CA 1.999 55.967 54.000 -0.054 0.000 0.846 133 D CB -0.625 40.144 40.800 -0.052 0.000 0.949 133 D HN 0.247 nan 8.370 nan 0.000 0.446 134 V N 0.604 120.451 119.914 -0.112 0.000 2.287 134 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 134 V C 2.652 178.761 176.094 0.025 0.000 1.053 134 V CA 1.155 63.432 62.300 -0.038 0.000 1.027 134 V CB -0.642 31.137 31.823 -0.074 0.000 0.646 134 V HN 0.056 nan 8.190 nan 0.000 0.447 135 V N 0.382 120.259 119.914 -0.062 0.000 2.343 135 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 135 V C 2.467 178.564 176.094 0.004 0.000 1.051 135 V CA 2.160 64.438 62.300 -0.037 0.000 1.036 135 V CB -0.672 31.103 31.823 -0.079 0.000 0.654 135 V HN 0.572 nan 8.190 nan 0.000 0.451 136 N N -0.369 118.348 118.700 0.030 0.000 2.069 136 N HA -0.209 4.530 4.740 -0.002 0.000 0.191 136 N C 1.743 177.310 175.510 0.095 0.000 1.031 136 N CA 1.982 55.079 53.050 0.079 0.000 0.852 136 N CB -0.478 38.064 38.487 0.093 0.000 1.018 136 N HN 0.560 nan 8.380 nan 0.000 0.423 137 F N 1.667 121.611 119.950 -0.008 0.000 2.126 137 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 137 F C 2.116 177.904 175.800 -0.021 0.000 1.096 137 F CA 1.118 59.118 58.000 -0.000 0.000 1.255 137 F CB -0.257 38.741 39.000 -0.003 0.000 0.997 137 F HN -0.024 nan 8.300 nan 0.000 0.479 138 I N -0.380 120.266 120.570 0.127 0.000 2.546 138 I HA -0.235 3.934 4.170 -0.002 0.000 0.255 138 I C 2.154 178.171 176.117 -0.167 0.000 1.163 138 I CA 1.189 62.490 61.300 0.002 0.000 1.457 138 I CB -0.567 37.476 38.000 0.073 0.000 1.092 138 I HN 0.122 nan 8.210 nan 0.000 0.434 139 S N -0.544 115.007 115.700 -0.249 0.000 2.395 139 S HA -0.069 4.400 4.470 -0.002 0.000 0.225 139 S C 1.420 175.618 174.600 -0.670 0.000 1.027 139 S CA 0.974 58.874 58.200 -0.500 0.000 0.965 139 S CB -0.202 62.572 63.200 -0.710 0.000 0.812 139 S HN 0.562 nan 8.310 nan 0.000 0.482 140 H N -0.655 118.332 119.070 -0.138 0.000 2.027 140 H HA 0.530 5.085 4.556 -0.002 0.000 0.209 140 H C 1.750 176.924 175.328 -0.257 0.000 0.903 140 H CA 0.261 56.218 56.048 -0.151 0.000 1.078 140 H CB 0.317 30.021 29.762 -0.096 0.000 1.248 140 H HN 0.420 nan 8.280 nan 0.000 0.432 141 G N -0.426 108.264 108.800 -0.183 0.000 4.083 141 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.179 141 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.179 141 G C -0.034 174.794 174.900 -0.120 0.000 2.061 141 G CA -0.032 44.823 45.100 -0.408 0.000 1.122 141 G HN 0.505 nan 8.290 nan 0.000 0.350 142 T N 0.000 114.537 114.554 -0.029 0.000 3.816 142 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 142 T CA 0.000 62.112 62.100 0.020 0.000 1.349 142 T CB 0.000 68.901 68.868 0.055 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658