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 3jv1_1_A DATA FIRST_RESID 46 DATA SEQUENCE AVSDQRLSEA TLRELEDERQ RAGLPEKPEI PEGWTIDRKP GVTHFTMRKS DATA SEQUENCE HGDEEIILQL TGEDRSNEEI TRTLDVLVVN GGKALVFGMS VEDGEFVINN DATA SEQUENCE VCFRHDGKLA LDTSAEAQFQ KSQLYMGPDL ADLEDHLVDS FTSYLSARGV DATA SEQUENCE NDTLANFIDQ FSLWSEQADY EEWLSSINKF VS 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 46 A HA 0.000 nan 4.320 nan 0.000 0.244 46 A C 0.000 177.569 177.584 -0.025 0.000 1.274 46 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 46 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 47 V N 2.599 122.502 119.914 -0.019 0.000 2.295 47 V HA -0.222 3.900 4.120 0.003 0.000 0.246 47 V C 2.975 179.061 176.094 -0.015 0.000 1.049 47 V CA 2.963 65.253 62.300 -0.016 0.000 1.024 47 V CB -0.917 30.899 31.823 -0.012 0.000 0.648 47 V HN 0.912 nan 8.190 nan 0.000 0.447 48 S N 0.615 116.308 115.700 -0.013 0.000 2.383 48 S HA -0.270 4.201 4.470 0.003 0.000 0.229 48 S C 1.579 176.171 174.600 -0.014 0.000 1.030 48 S CA 1.856 60.050 58.200 -0.009 0.000 1.002 48 S CB -0.649 62.548 63.200 -0.006 0.000 0.829 48 S HN 0.599 nan 8.310 nan 0.000 0.467 49 D N 1.266 121.654 120.400 -0.021 0.000 2.178 49 D HA -0.054 4.587 4.640 0.003 0.000 0.202 49 D C 2.076 178.357 176.300 -0.032 0.000 0.974 49 D CA 1.157 55.139 54.000 -0.030 0.000 0.841 49 D CB -0.509 40.264 40.800 -0.046 0.000 0.953 49 D HN 0.654 nan 8.370 nan 0.000 0.478 50 Q N 0.334 120.117 119.800 -0.028 0.000 2.079 50 Q HA -0.070 4.272 4.340 0.003 0.000 0.200 50 Q C 2.084 178.071 176.000 -0.022 0.000 0.974 50 Q CA 0.941 56.728 55.803 -0.027 0.000 0.840 50 Q CB 0.209 28.933 28.738 -0.023 0.000 0.898 50 Q HN 0.143 nan 8.270 nan 0.000 0.430 51 R N -0.128 120.362 120.500 -0.017 0.000 2.081 51 R HA -0.161 4.180 4.340 0.003 0.000 0.235 51 R C 2.321 178.613 176.300 -0.014 0.000 1.131 51 R CA 1.315 57.408 56.100 -0.012 0.000 0.960 51 R CB -0.395 29.902 30.300 -0.006 0.000 0.856 51 R HN 0.246 nan 8.270 nan 0.000 0.436 52 L N 0.507 121.719 121.223 -0.017 0.000 2.093 52 L HA -0.102 4.239 4.340 0.003 0.000 0.208 52 L C 2.278 179.126 176.870 -0.037 0.000 1.085 52 L CA 1.726 56.552 54.840 -0.024 0.000 0.755 52 L CB -0.646 41.400 42.059 -0.022 0.000 0.904 52 L HN 0.041 nan 8.230 nan 0.000 0.435 53 S N -0.748 114.931 115.700 -0.036 0.000 2.356 53 S HA -0.204 4.267 4.470 0.003 0.000 0.223 53 S C 1.877 176.455 174.600 -0.037 0.000 1.032 53 S CA 1.581 59.756 58.200 -0.042 0.000 1.005 53 S CB -0.234 62.942 63.200 -0.040 0.000 0.867 53 S HN 0.638 nan 8.310 nan 0.000 0.449 54 E N 0.731 120.915 120.200 -0.027 0.000 2.072 54 E HA -0.050 4.301 4.350 0.003 0.000 0.191 54 E C 2.428 179.019 176.600 -0.016 0.000 0.985 54 E CA 0.992 57.380 56.400 -0.020 0.000 0.801 54 E CB -0.328 29.364 29.700 -0.014 0.000 0.750 54 E HN 0.625 nan 8.360 nan 0.000 0.452 55 A N 1.293 124.105 122.820 -0.013 0.000 1.902 55 A HA -0.205 4.116 4.320 0.003 0.000 0.217 55 A C 2.474 180.054 177.584 -0.006 0.000 1.181 55 A CA 2.203 54.239 52.037 -0.002 0.000 0.623 55 A CB -1.099 17.904 19.000 0.006 0.000 0.818 55 A HN 0.407 nan 8.150 nan 0.000 0.443 56 T N -1.814 112.718 114.554 -0.036 0.000 2.821 56 T HA -0.101 4.251 4.350 0.003 0.000 0.267 56 T C 1.770 176.437 174.700 -0.054 0.000 1.046 56 T CA 1.363 63.425 62.100 -0.063 0.000 1.139 56 T CB -0.469 68.319 68.868 -0.133 0.000 0.871 56 T HN 0.206 nan 8.240 nan 0.000 0.454 57 L N 1.619 122.815 121.223 -0.045 0.000 2.046 57 L HA 0.142 4.484 4.340 0.003 0.000 0.208 57 L C 2.793 179.650 176.870 -0.020 0.000 1.077 57 L CA 1.735 56.553 54.840 -0.037 0.000 0.747 57 L CB -0.834 41.207 42.059 -0.031 0.000 0.896 57 L HN 0.242 nan 8.230 nan 0.000 0.432 58 R N -0.643 119.851 120.500 -0.009 0.000 2.091 58 R HA -0.247 4.095 4.340 0.003 0.000 0.238 58 R C 2.250 178.559 176.300 0.015 0.000 1.136 58 R CA 1.790 57.892 56.100 0.004 0.000 0.959 58 R CB -0.296 30.010 30.300 0.009 0.000 0.856 58 R HN 0.456 nan 8.270 nan 0.000 0.437 59 E N 0.843 121.057 120.200 0.023 0.000 2.072 59 E HA -0.159 4.193 4.350 0.003 0.000 0.191 59 E C 1.971 178.588 176.600 0.028 0.000 0.985 59 E CA 1.216 57.648 56.400 0.053 0.000 0.801 59 E CB -0.394 29.362 29.700 0.094 0.000 0.750 59 E HN 0.426 nan 8.360 nan 0.000 0.452 60 L N 0.361 121.572 121.223 -0.021 0.000 2.042 60 L HA -0.215 4.126 4.340 0.003 0.000 0.210 60 L C 2.172 179.033 176.870 -0.014 0.000 1.076 60 L CA 1.923 56.735 54.840 -0.046 0.000 0.749 60 L CB -0.275 41.744 42.059 -0.066 0.000 0.893 60 L HN 0.283 nan 8.230 nan 0.000 0.432 61 E N -0.398 119.798 120.200 -0.006 0.000 2.072 61 E HA -0.223 4.128 4.350 0.003 0.000 0.191 61 E C 1.717 178.325 176.600 0.013 0.000 0.985 61 E CA 1.371 57.772 56.400 0.001 0.000 0.801 61 E CB -0.022 29.678 29.700 -0.000 0.000 0.750 61 E HN 0.531 nan 8.360 nan 0.000 0.452 62 D N 0.669 121.083 120.400 0.023 0.000 2.097 62 D HA -0.175 4.467 4.640 0.003 0.000 0.197 62 D C 1.883 178.209 176.300 0.043 0.000 0.984 62 D CA 1.085 55.104 54.000 0.032 0.000 0.826 62 D CB -0.328 40.496 40.800 0.040 0.000 0.973 62 D HN 0.062 nan 8.370 nan 0.000 0.460 63 E N 1.450 121.689 120.200 0.066 0.000 2.065 63 E HA -0.212 4.140 4.350 0.003 0.000 0.201 63 E C 1.886 178.519 176.600 0.056 0.000 1.016 63 E CA 1.408 57.864 56.400 0.093 0.000 0.818 63 E CB -0.123 29.669 29.700 0.153 0.000 0.749 63 E HN 0.157 nan 8.360 nan 0.000 0.453 64 R N -0.376 120.144 120.500 0.034 0.000 2.249 64 R HA -0.110 4.232 4.340 0.003 0.000 0.230 64 R C 2.140 178.453 176.300 0.021 0.000 1.121 64 R CA 1.478 57.591 56.100 0.021 0.000 0.997 64 R CB -0.147 30.159 30.300 0.010 0.000 0.867 64 R HN 0.411 nan 8.270 nan 0.000 0.465 65 Q N -0.327 119.486 119.800 0.022 0.000 2.356 65 Q HA 0.099 4.441 4.340 0.003 0.000 0.205 65 Q C -0.026 175.985 176.000 0.018 0.000 0.901 65 Q CA -0.041 55.773 55.803 0.018 0.000 0.938 65 Q CB 0.651 29.398 28.738 0.016 0.000 1.081 65 Q HN 0.168 nan 8.270 nan 0.000 0.517 66 R N 0.718 121.231 120.500 0.022 0.000 2.490 66 R HA 0.424 4.765 4.340 0.003 0.000 0.280 66 R C -0.246 176.062 176.300 0.013 0.000 1.077 66 R CA -0.245 55.865 56.100 0.017 0.000 1.065 66 R CB 0.768 31.080 30.300 0.021 0.000 1.003 66 R HN 0.055 nan 8.270 nan 0.000 0.470 67 A N 0.979 123.803 122.820 0.008 0.000 2.313 67 A HA 0.514 4.835 4.320 0.003 0.000 0.261 67 A C 1.126 178.712 177.584 0.002 0.000 1.090 67 A CA 0.369 52.410 52.037 0.006 0.000 0.807 67 A CB 0.235 19.238 19.000 0.004 0.000 1.055 67 A HN 0.868 nan 8.150 nan 0.000 0.492 68 G N -0.970 107.832 108.800 0.004 0.000 2.176 68 G HA2 -0.165 3.796 3.960 0.003 0.000 0.232 68 G HA3 -0.165 3.796 3.960 0.003 0.000 0.232 68 G C 0.113 175.015 174.900 0.003 0.000 0.986 68 G CA 0.057 45.157 45.100 -0.001 0.000 0.643 68 G HN 0.810 nan 8.290 nan 0.000 0.522 69 L N 1.964 123.195 121.223 0.012 0.000 2.615 69 L HA 0.217 4.558 4.340 0.003 0.000 0.271 69 L C -1.303 175.594 176.870 0.044 0.000 1.183 69 L CA -1.197 53.655 54.840 0.020 0.000 0.933 69 L CB -0.063 42.013 42.059 0.028 0.000 1.199 69 L HN 0.015 nan 8.230 nan 0.000 0.487 70 P HA 0.030 nan 4.420 nan 0.000 0.267 70 P C -0.380 177.035 177.300 0.193 0.000 1.200 70 P CA -0.089 63.069 63.100 0.097 0.000 0.772 70 P CB 0.615 32.372 31.700 0.095 0.000 0.855 71 E N 1.575 121.849 120.200 0.123 0.000 2.248 71 E HA 0.155 4.506 4.350 0.003 0.000 0.272 71 E C -0.343 176.220 176.600 -0.061 0.000 1.008 71 E CA -0.970 55.479 56.400 0.082 0.000 0.856 71 E CB 0.761 30.474 29.700 0.023 0.000 1.120 71 E HN 0.204 nan 8.360 nan 0.000 0.397 72 K N 4.442 124.651 120.400 -0.319 0.000 2.378 72 K HA 0.190 4.512 4.320 0.003 0.000 0.288 72 K C -2.293 174.085 176.600 -0.371 0.000 1.057 72 K CA -1.426 54.353 56.287 -0.846 0.000 0.971 72 K CB 0.478 32.296 32.500 -1.137 0.000 0.975 72 K HN 0.243 nan 8.250 nan 0.000 0.475 73 P HA 0.032 nan 4.420 nan 0.000 0.271 73 P C -1.156 176.240 177.300 0.161 0.000 1.218 73 P CA -0.159 62.968 63.100 0.045 0.000 0.780 73 P CB 0.645 32.407 31.700 0.104 0.000 0.901 74 E N 1.430 121.712 120.200 0.138 0.000 2.289 74 E HA 0.222 4.574 4.350 0.003 0.000 0.278 74 E C 0.098 176.705 176.600 0.011 0.000 1.032 74 E CA -0.677 55.758 56.400 0.059 0.000 0.854 74 E CB 0.918 30.623 29.700 0.009 0.000 1.046 74 E HN 0.440 nan 8.360 nan 0.000 0.409 75 I N 4.360 124.850 120.570 -0.133 0.000 2.556 75 I HA 0.075 4.246 4.170 0.003 0.000 0.284 75 I C -2.101 173.761 176.117 -0.424 0.000 1.114 75 I CA -1.819 59.152 61.300 -0.549 0.000 1.418 75 I CB 0.671 38.452 38.000 -0.364 0.000 1.394 75 I HN 0.305 nan 8.210 nan 0.000 0.552 76 P HA -0.037 nan 4.420 nan 0.000 0.265 76 P C -0.899 176.426 177.300 0.042 0.000 1.187 76 P CA 0.012 62.996 63.100 -0.193 0.000 0.766 76 P CB 0.378 31.943 31.700 -0.225 0.000 0.820 77 E N 1.918 122.146 120.200 0.045 0.000 2.529 77 E HA 0.187 4.538 4.350 0.003 0.000 0.259 77 E C 1.488 178.099 176.600 0.019 0.000 0.966 77 E CA 1.893 58.309 56.400 0.027 0.000 0.937 77 E CB -0.565 29.140 29.700 0.007 0.000 0.923 77 E HN 0.682 nan 8.360 nan 0.000 0.468 78 G N 3.019 111.794 108.800 -0.041 0.000 2.284 78 G HA2 -0.302 3.659 3.960 0.003 0.000 0.247 78 G HA3 -0.302 3.659 3.960 0.003 0.000 0.247 78 G C -0.223 174.564 174.900 -0.189 0.000 1.012 78 G CA 0.112 45.124 45.100 -0.146 0.000 0.618 78 G HN 0.495 nan 8.290 nan 0.000 0.521 79 W N 1.062 122.297 121.300 -0.108 0.000 2.316 79 W HA 0.642 5.304 4.660 0.003 0.000 0.321 79 W C 0.710 177.162 176.519 -0.112 0.000 1.203 79 W CA 0.348 57.625 57.345 -0.114 0.000 1.214 79 W CB 1.327 30.683 29.460 -0.174 0.000 1.169 79 W HN 0.124 nan 8.180 nan 0.000 0.561 80 T N 4.186 118.859 114.554 0.199 0.000 2.925 80 T HA 0.685 5.037 4.350 0.003 0.000 0.285 80 T C -1.116 173.657 174.700 0.122 0.000 1.021 80 T CA -0.693 61.469 62.100 0.103 0.000 1.042 80 T CB 0.689 69.599 68.868 0.071 0.000 1.037 80 T HN 0.382 nan 8.240 nan 0.000 0.481 81 I N 2.811 123.411 120.570 0.050 0.000 2.533 81 I HA 0.475 4.646 4.170 0.003 0.000 0.290 81 I C -1.454 174.703 176.117 0.066 0.000 1.056 81 I CA -0.720 60.597 61.300 0.029 0.000 1.057 81 I CB 1.956 39.857 38.000 -0.166 0.000 1.240 81 I HN 0.615 nan 8.210 nan 0.000 0.423 82 D N 7.501 127.983 120.400 0.137 0.000 2.479 82 D HA 0.306 4.947 4.640 0.003 0.000 0.247 82 D C -0.912 175.519 176.300 0.218 0.000 1.119 82 D CA -0.355 53.740 54.000 0.158 0.000 0.922 82 D CB 0.505 41.401 40.800 0.160 0.000 1.014 82 D HN 0.314 nan 8.370 nan 0.000 0.510 83 R N 3.125 123.733 120.500 0.180 0.000 2.538 83 R HA 0.467 4.808 4.340 0.003 0.000 0.292 83 R C -1.342 175.079 176.300 0.202 0.000 1.008 83 R CA -0.594 55.647 56.100 0.235 0.000 0.896 83 R CB 1.019 31.449 30.300 0.216 0.000 1.187 83 R HN 0.207 nan 8.270 nan 0.000 0.440 84 K N 3.957 124.468 120.400 0.185 0.000 2.318 84 K HA 0.504 4.826 4.320 0.003 0.000 0.249 84 K C -2.584 174.083 176.600 0.112 0.000 0.942 84 K CA -2.049 54.319 56.287 0.135 0.000 0.808 84 K CB 1.932 34.497 32.500 0.108 0.000 1.189 84 K HN 0.335 nan 8.250 nan 0.000 0.428 85 P HA -0.022 nan 4.420 nan 0.000 0.264 85 P C 0.503 177.825 177.300 0.037 0.000 1.183 85 P CA 1.065 64.186 63.100 0.035 0.000 0.763 85 P CB 0.540 32.252 31.700 0.021 0.000 0.807 86 G N 1.293 110.108 108.800 0.025 0.000 2.199 86 G HA2 -0.211 3.751 3.960 0.003 0.000 0.254 86 G HA3 -0.211 3.751 3.960 0.003 0.000 0.254 86 G C -0.022 174.899 174.900 0.035 0.000 0.982 86 G CA -0.089 45.030 45.100 0.031 0.000 0.632 86 G HN 0.537 nan 8.290 nan 0.000 0.529 87 V N 1.436 121.389 119.914 0.065 0.000 2.328 87 V HA 0.584 4.706 4.120 0.003 0.000 0.278 87 V C 1.334 177.508 176.094 0.133 0.000 1.021 87 V CA 0.649 62.998 62.300 0.083 0.000 0.838 87 V CB 1.174 33.071 31.823 0.122 0.000 0.999 87 V HN 0.377 nan 8.190 nan 0.000 0.447 88 T N 2.686 117.277 114.554 0.062 0.000 2.937 88 T HA -0.006 4.346 4.350 0.003 0.000 0.260 88 T C 0.776 175.643 174.700 0.277 0.000 1.051 88 T CA 0.847 63.023 62.100 0.126 0.000 1.141 88 T CB -0.219 68.640 68.868 -0.016 0.000 0.879 88 T HN 0.780 nan 8.240 nan 0.000 0.459 89 H N 1.600 120.718 119.070 0.080 0.000 2.982 89 H HA 0.311 4.868 4.556 0.003 0.000 0.261 89 H C -0.177 175.163 175.328 0.019 0.000 1.603 89 H CA -1.074 54.959 56.048 -0.026 0.000 1.398 89 H CB -0.415 29.328 29.762 -0.032 0.000 1.693 89 H HN 0.426 nan 8.280 nan 0.000 0.535 90 F N 0.546 120.621 119.950 0.208 0.000 2.368 90 F HA 0.466 4.994 4.527 0.002 0.000 0.308 90 F C 0.502 176.374 175.800 0.119 0.000 1.198 90 F CA -1.025 57.072 58.000 0.163 0.000 1.130 90 F CB 0.672 39.789 39.000 0.194 0.000 1.300 90 F HN 0.099 nan 8.300 nan 0.000 0.537 91 T N -0.371 114.399 114.554 0.360 0.000 2.893 91 T HA 0.704 5.056 4.350 0.003 0.000 0.291 91 T C -0.872 174.015 174.700 0.312 0.000 1.028 91 T CA -0.975 61.260 62.100 0.224 0.000 0.995 91 T CB 1.509 70.468 68.868 0.152 0.000 1.051 91 T HN 0.749 nan 8.240 nan 0.000 0.470 92 M N 2.043 121.801 119.600 0.262 0.000 2.535 92 M HA 0.613 5.094 4.480 0.003 0.000 0.314 92 M C -0.364 176.180 176.300 0.406 0.000 1.153 92 M CA -0.792 54.690 55.300 0.303 0.000 0.924 92 M CB 2.781 35.487 32.600 0.176 0.000 1.710 92 M HN 0.605 nan 8.290 nan 0.000 0.451 93 R N 1.644 122.401 120.500 0.428 0.000 2.740 93 R HA 0.744 5.086 4.340 0.003 0.000 0.273 93 R C -1.517 174.812 176.300 0.048 0.000 0.998 93 R CA -1.192 55.061 56.100 0.256 0.000 0.900 93 R CB 3.000 33.375 30.300 0.124 0.000 1.223 93 R HN 0.730 nan 8.270 nan 0.000 0.466 94 K N -0.967 119.275 120.400 -0.263 0.000 2.568 94 K HA 0.394 4.716 4.320 0.003 0.000 0.273 94 K C -1.132 175.274 176.600 -0.325 0.000 0.951 94 K CA -0.937 55.066 56.287 -0.472 0.000 0.854 94 K CB 1.857 33.655 32.500 -1.169 0.000 1.424 94 K HN 0.609 nan 8.250 nan 0.000 0.427 95 S N 0.343 115.904 115.700 -0.232 0.000 2.654 95 S HA 0.334 4.805 4.470 0.003 0.000 0.283 95 S C -0.570 173.968 174.600 -0.105 0.000 1.180 95 S CA -0.579 57.540 58.200 -0.134 0.000 1.021 95 S CB 0.747 63.889 63.200 -0.096 0.000 1.018 95 S HN 0.846 nan 8.310 nan 0.000 0.532 96 H N 0.092 119.063 119.070 -0.164 0.000 2.538 96 H HA 0.494 5.050 4.556 -0.000 0.000 0.239 96 H C 0.806 176.075 175.328 -0.098 0.000 1.401 96 H CA 0.702 56.659 56.048 -0.152 0.000 1.499 96 H CB -0.169 29.492 29.762 -0.168 0.000 1.624 96 H HN 1.214 nan 8.280 nan 0.000 0.524 97 G N 2.867 111.535 108.800 -0.220 0.000 2.561 97 G HA2 -0.424 3.538 3.960 0.003 0.000 0.289 97 G HA3 -0.424 3.538 3.960 0.003 0.000 0.289 97 G C 0.863 175.716 174.900 -0.078 0.000 1.169 97 G CA 0.625 45.622 45.100 -0.172 0.000 0.980 97 G HN 0.537 nan 8.290 nan 0.000 0.550 98 D N 2.551 122.924 120.400 -0.045 0.000 2.347 98 D HA 0.245 4.886 4.640 0.003 0.000 0.215 98 D C 1.204 177.513 176.300 0.014 0.000 0.976 98 D CA 1.311 55.304 54.000 -0.010 0.000 0.884 98 D CB 0.075 40.878 40.800 0.004 0.000 0.915 98 D HN 0.739 nan 8.370 nan 0.000 0.526 99 E N 0.603 120.825 120.200 0.036 0.000 2.283 99 E HA 0.362 4.714 4.350 0.003 0.000 0.267 99 E C -0.238 176.378 176.600 0.026 0.000 1.045 99 E CA -0.690 55.744 56.400 0.056 0.000 0.884 99 E CB 1.476 31.240 29.700 0.107 0.000 1.106 99 E HN -0.019 nan 8.360 nan 0.000 0.408 100 E N 1.699 121.908 120.200 0.015 0.000 2.222 100 E HA 0.286 4.638 4.350 0.003 0.000 0.267 100 E C -1.088 175.503 176.600 -0.014 0.000 0.884 100 E CA -0.786 55.605 56.400 -0.015 0.000 0.764 100 E CB 1.026 30.723 29.700 -0.005 0.000 1.169 100 E HN 0.356 nan 8.360 nan 0.000 0.413 101 I N 5.603 126.134 120.570 -0.065 0.000 2.378 101 I HA 0.397 4.569 4.170 0.003 0.000 0.291 101 I C -0.104 176.054 176.117 0.069 0.000 0.992 101 I CA -0.669 60.612 61.300 -0.031 0.000 1.154 101 I CB 0.851 38.758 38.000 -0.154 0.000 1.315 101 I HN 0.550 nan 8.210 nan 0.000 0.448 102 I N 6.131 126.777 120.570 0.128 0.000 2.465 102 I HA 0.380 4.551 4.170 0.003 0.000 0.291 102 I C -0.675 175.544 176.117 0.171 0.000 1.014 102 I CA -0.678 60.721 61.300 0.165 0.000 1.093 102 I CB 2.537 40.595 38.000 0.096 0.000 1.267 102 I HN 0.192 nan 8.210 nan 0.000 0.431 103 L N 6.272 127.614 121.223 0.198 0.000 2.298 103 L HA 0.465 4.807 4.340 0.003 0.000 0.284 103 L C -0.702 176.189 176.870 0.036 0.000 1.013 103 L CA -0.370 54.525 54.840 0.091 0.000 0.824 103 L CB 1.546 43.627 42.059 0.036 0.000 1.221 103 L HN 0.659 nan 8.230 nan 0.000 0.418 104 Q N 4.206 123.994 119.800 -0.020 0.000 2.327 104 Q HA 0.440 4.781 4.340 0.003 0.000 0.270 104 Q C -0.797 175.107 176.000 -0.160 0.000 1.022 104 Q CA -0.845 54.918 55.803 -0.067 0.000 0.773 104 Q CB 3.000 31.721 28.738 -0.027 0.000 1.251 104 Q HN 0.405 nan 8.270 nan 0.000 0.457 105 L N 2.540 123.586 121.223 -0.295 0.000 2.453 105 L HA 0.073 4.414 4.340 0.003 0.000 0.272 105 L C 1.335 177.933 176.870 -0.454 0.000 1.182 105 L CA 0.998 55.602 54.840 -0.392 0.000 0.858 105 L CB 0.668 42.402 42.059 -0.541 0.000 1.120 105 L HN 0.886 nan 8.230 nan 0.000 0.474 106 T N -1.504 112.774 114.554 -0.460 0.000 3.003 106 T HA 0.491 4.843 4.350 0.003 0.000 0.261 106 T C 0.596 174.971 174.700 -0.541 0.000 1.003 106 T CA 0.221 62.054 62.100 -0.444 0.000 0.917 106 T CB 0.874 69.627 68.868 -0.192 0.000 1.084 106 T HN 0.858 nan 8.240 nan 0.000 0.522 107 G N 0.495 108.943 108.800 -0.587 0.000 2.356 107 G HA2 0.440 4.401 3.960 0.003 0.000 0.288 107 G HA3 0.440 4.401 3.960 0.003 0.000 0.288 107 G C -2.415 172.441 174.900 -0.073 0.000 1.302 107 G CA -0.949 44.024 45.100 -0.213 0.000 0.887 107 G HN 0.231 nan 8.290 nan 0.000 0.521 108 E N 0.376 120.583 120.200 0.013 0.000 2.293 108 E HA 0.611 4.963 4.350 0.003 0.000 0.270 108 E C -0.892 175.705 176.600 -0.004 0.000 0.879 108 E CA -0.777 55.623 56.400 0.000 0.000 0.756 108 E CB 2.613 32.324 29.700 0.017 0.000 1.208 108 E HN 0.753 nan 8.360 nan 0.000 0.428 109 D N 1.055 121.446 120.400 -0.014 0.000 2.592 109 D HA 0.590 5.232 4.640 0.003 0.000 0.263 109 D C -0.451 175.840 176.300 -0.015 0.000 1.132 109 D CA -0.898 53.094 54.000 -0.013 0.000 0.996 109 D CB 1.116 41.908 40.800 -0.015 0.000 1.442 109 D HN 0.370 nan 8.370 nan 0.000 0.486 110 R N -0.633 119.859 120.500 -0.013 0.000 1.711 110 R HA -0.169 4.173 4.340 0.003 0.000 0.305 110 R C -0.522 175.769 176.300 -0.016 0.000 1.357 110 R CA 0.823 56.915 56.100 -0.013 0.000 1.372 110 R CB -0.656 29.637 30.300 -0.013 0.000 3.682 110 R HN 0.591 nan 8.270 nan 0.000 0.359 111 S N 2.623 118.314 115.700 -0.015 0.000 2.558 111 S HA 0.228 4.700 4.470 0.003 0.000 0.291 111 S C -0.499 174.089 174.600 -0.019 0.000 1.306 111 S CA 0.450 58.639 58.200 -0.018 0.000 1.056 111 S CB 0.004 63.195 63.200 -0.016 0.000 0.836 111 S HN 0.647 nan 8.310 nan 0.000 0.504 112 N N 3.090 121.776 118.700 -0.023 0.000 2.710 112 N HA 0.165 4.907 4.740 0.003 0.000 0.257 112 N C -0.389 175.105 175.510 -0.027 0.000 1.140 112 N CA -0.722 52.314 53.050 -0.023 0.000 0.953 112 N CB 0.758 39.231 38.487 -0.024 0.000 1.664 112 N HN 0.407 nan 8.380 nan 0.000 0.497 113 E N 0.703 120.888 120.200 -0.025 0.000 2.112 113 E HA -0.080 4.271 4.350 0.003 0.000 0.190 113 E C -0.118 176.464 176.600 -0.030 0.000 0.979 113 E CA 1.186 57.570 56.400 -0.027 0.000 0.814 113 E CB 0.134 29.820 29.700 -0.023 0.000 0.762 113 E HN 0.847 nan 8.360 nan 0.000 0.460 114 E N 0.970 121.154 120.200 -0.028 0.000 2.156 114 E HA 0.399 4.751 4.350 0.003 0.000 0.279 114 E C -0.411 176.170 176.600 -0.033 0.000 0.965 114 E CA -0.424 55.958 56.400 -0.031 0.000 0.789 114 E CB 1.218 30.901 29.700 -0.029 0.000 1.098 114 E HN -0.104 nan 8.360 nan 0.000 0.397 115 I N 3.644 124.192 120.570 -0.037 0.000 2.517 115 I HA 0.082 4.254 4.170 0.003 0.000 0.285 115 I C 0.188 176.283 176.117 -0.037 0.000 1.106 115 I CA -0.056 61.222 61.300 -0.037 0.000 1.402 115 I CB 0.327 38.303 38.000 -0.040 0.000 1.399 115 I HN 0.626 nan 8.210 nan 0.000 0.535 116 T N 3.980 118.514 114.554 -0.033 0.000 2.792 116 T HA 0.585 4.936 4.350 0.003 0.000 0.280 116 T C -0.214 174.466 174.700 -0.034 0.000 0.990 116 T CA -1.060 61.019 62.100 -0.035 0.000 0.960 116 T CB 1.321 70.172 68.868 -0.028 0.000 0.939 116 T HN 0.498 nan 8.240 nan 0.000 0.439 117 R N 1.708 122.183 120.500 -0.040 0.000 2.604 117 R HA 0.691 5.033 4.340 0.003 0.000 0.287 117 R C 0.116 176.387 176.300 -0.048 0.000 0.970 117 R CA -0.894 55.178 56.100 -0.047 0.000 0.946 117 R CB 1.651 31.919 30.300 -0.052 0.000 1.127 117 R HN 0.879 nan 8.270 nan 0.000 0.473 118 T N 0.237 114.748 114.554 -0.073 0.000 2.895 118 T HA 0.708 5.059 4.350 0.003 0.000 0.283 118 T C -0.438 174.200 174.700 -0.104 0.000 1.014 118 T CA -0.914 61.147 62.100 -0.066 0.000 1.037 118 T CB 1.003 69.829 68.868 -0.070 0.000 1.006 118 T HN 0.406 nan 8.240 nan 0.000 0.468 119 L N -1.312 119.876 121.223 -0.057 0.000 2.622 119 L HA 0.863 5.205 4.340 0.003 0.000 0.258 119 L C -1.761 175.088 176.870 -0.035 0.000 0.996 119 L CA -0.987 53.809 54.840 -0.074 0.000 0.858 119 L CB 1.318 43.346 42.059 -0.051 0.000 1.449 119 L HN 0.401 nan 8.230 nan 0.000 0.411 120 D N 0.598 120.974 120.400 -0.041 0.000 2.248 120 D HA 0.687 5.329 4.640 0.003 0.000 0.246 120 D C -0.981 175.325 176.300 0.009 0.000 1.027 120 D CA -0.125 53.867 54.000 -0.013 0.000 0.853 120 D CB 2.761 43.547 40.800 -0.024 0.000 1.243 120 D HN 0.465 nan 8.370 nan 0.000 0.462 121 V N 3.180 123.125 119.914 0.052 0.000 2.378 121 V HA 0.346 4.467 4.120 0.003 0.000 0.288 121 V C -0.531 175.660 176.094 0.161 0.000 1.016 121 V CA -0.651 61.692 62.300 0.072 0.000 0.840 121 V CB 1.239 33.047 31.823 -0.025 0.000 0.994 121 V HN 0.305 nan 8.190 nan 0.000 0.431 122 L N 5.869 127.161 121.223 0.115 0.000 2.317 122 L HA 0.647 4.988 4.340 0.003 0.000 0.281 122 L C -0.232 176.710 176.870 0.119 0.000 1.024 122 L CA -0.366 54.534 54.840 0.100 0.000 0.810 122 L CB 1.960 44.041 42.059 0.037 0.000 1.240 122 L HN 0.343 nan 8.230 nan 0.000 0.427 123 V N 3.960 123.962 119.914 0.147 0.000 2.326 123 V HA 0.464 4.586 4.120 0.003 0.000 0.281 123 V C -0.333 175.820 176.094 0.098 0.000 1.015 123 V CA -0.638 61.752 62.300 0.150 0.000 0.823 123 V CB 1.704 33.705 31.823 0.296 0.000 1.009 123 V HN 0.454 nan 8.190 nan 0.000 0.436 124 V N 4.421 124.370 119.914 0.059 0.000 2.435 124 V HA 0.667 4.789 4.120 0.003 0.000 0.290 124 V C -0.253 175.870 176.094 0.049 0.000 1.030 124 V CA -0.473 61.846 62.300 0.032 0.000 0.881 124 V CB 1.786 33.615 31.823 0.010 0.000 0.983 124 V HN 0.894 nan 8.190 nan 0.000 0.445 125 N N 2.331 121.062 118.700 0.052 0.000 2.516 125 N HA 0.481 5.223 4.740 0.003 0.000 0.268 125 N C 0.163 175.712 175.510 0.064 0.000 1.096 125 N CA 0.436 53.525 53.050 0.065 0.000 0.954 125 N CB 1.914 40.461 38.487 0.099 0.000 1.676 125 N HN 1.014 nan 8.380 nan 0.000 0.490 126 G N 1.730 110.562 108.800 0.053 0.000 2.283 126 G HA2 0.018 3.980 3.960 0.003 0.000 0.280 126 G HA3 0.018 3.980 3.960 0.003 0.000 0.280 126 G C 1.000 175.931 174.900 0.051 0.000 1.029 126 G CA 1.219 46.352 45.100 0.055 0.000 0.840 126 G HN 1.887 nan 8.290 nan 0.000 0.505 127 G N -1.858 106.961 108.800 0.032 0.000 2.162 127 G HA2 -0.253 3.708 3.960 0.003 0.000 0.260 127 G HA3 -0.253 3.708 3.960 0.003 0.000 0.260 127 G C 0.288 175.188 174.900 0.000 0.000 0.976 127 G CA 1.373 46.485 45.100 0.020 0.000 0.655 127 G HN 1.098 nan 8.290 nan 0.000 0.533 128 K N -0.496 119.895 120.400 -0.016 0.000 2.400 128 K HA 0.863 5.185 4.320 0.003 0.000 0.246 128 K C -0.345 176.138 176.600 -0.195 0.000 0.995 128 K CA -0.290 55.919 56.287 -0.130 0.000 0.840 128 K CB 2.347 34.820 32.500 -0.045 0.000 1.293 128 K HN 0.788 nan 8.250 nan 0.000 0.445 129 A N 1.428 123.988 122.820 -0.433 0.000 2.486 129 A HA 0.543 4.864 4.320 0.003 0.000 0.300 129 A C -1.647 175.672 177.584 -0.441 0.000 1.048 129 A CA -0.691 51.163 52.037 -0.305 0.000 0.696 129 A CB 1.113 19.996 19.000 -0.195 0.000 1.278 129 A HN 0.632 nan 8.150 nan 0.000 0.405 130 L N 2.660 123.797 121.223 -0.144 0.000 2.272 130 L HA 0.581 4.923 4.340 0.003 0.000 0.289 130 L C -1.150 175.610 176.870 -0.183 0.000 1.032 130 L CA -0.704 54.067 54.840 -0.116 0.000 0.810 130 L CB 1.443 43.552 42.059 0.082 0.000 1.205 130 L HN 0.504 nan 8.230 nan 0.000 0.422 131 V N 5.058 124.778 119.914 -0.324 0.000 2.357 131 V HA 0.339 4.460 4.120 0.003 0.000 0.284 131 V C -0.446 175.428 176.094 -0.367 0.000 1.018 131 V CA -0.446 61.714 62.300 -0.232 0.000 0.841 131 V CB 1.256 32.973 31.823 -0.176 0.000 0.991 131 V HN 0.413 nan 8.190 nan 0.000 0.437 132 F N 2.661 122.543 119.950 -0.113 0.000 2.391 132 F HA 0.619 5.147 4.527 0.002 0.000 0.359 132 F C 1.119 176.845 175.800 -0.123 0.000 1.122 132 F CA -0.366 57.547 58.000 -0.146 0.000 1.120 132 F CB 1.463 40.376 39.000 -0.145 0.000 1.142 132 F HN 0.551 nan 8.300 nan 0.000 0.483 133 G N 5.661 114.465 108.800 0.007 0.000 2.338 133 G HA2 0.573 4.535 3.960 0.003 0.000 0.295 133 G HA3 0.573 4.535 3.960 0.003 0.000 0.295 133 G C -0.541 174.371 174.900 0.020 0.000 1.132 133 G CA -0.486 44.606 45.100 -0.013 0.000 0.922 133 G HN 0.531 nan 8.290 nan 0.000 0.427 134 M N 1.123 120.741 119.600 0.031 0.000 2.704 134 M HA 0.609 5.091 4.480 0.003 0.000 0.284 134 M C -0.321 176.020 176.300 0.068 0.000 1.275 134 M CA -0.910 54.428 55.300 0.063 0.000 0.811 134 M CB 2.705 35.358 32.600 0.088 0.000 1.741 134 M HN 0.561 nan 8.290 nan 0.000 0.458 135 S N -0.200 115.560 115.700 0.101 0.000 2.541 135 S HA 0.715 5.186 4.470 0.003 0.000 0.271 135 S C -1.178 173.459 174.600 0.063 0.000 1.133 135 S CA -0.879 57.357 58.200 0.060 0.000 0.876 135 S CB 1.771 64.980 63.200 0.016 0.000 1.105 135 S HN 0.414 nan 8.310 nan 0.000 0.470 136 V N 1.961 121.866 119.914 -0.015 0.000 2.364 136 V HA 0.448 4.569 4.120 0.003 0.000 0.272 136 V C -0.321 175.718 176.094 -0.092 0.000 1.036 136 V CA -0.200 62.026 62.300 -0.124 0.000 0.880 136 V CB 0.779 32.473 31.823 -0.216 0.000 0.991 136 V HN 0.954 nan 8.190 nan 0.000 0.460 137 E N 3.411 123.560 120.200 -0.084 0.000 2.186 137 E HA 0.335 4.686 4.350 0.003 0.000 0.255 137 E C -0.660 175.899 176.600 -0.068 0.000 0.881 137 E CA -0.533 55.832 56.400 -0.059 0.000 0.752 137 E CB 1.138 30.820 29.700 -0.031 0.000 1.176 137 E HN 0.799 nan 8.360 nan 0.000 0.421 138 D N 2.754 123.113 120.400 -0.068 0.000 2.812 138 D HA -0.197 4.444 4.640 0.003 0.000 0.237 138 D C 0.874 177.126 176.300 -0.081 0.000 1.162 138 D CA 1.527 55.489 54.000 -0.063 0.000 0.740 138 D CB -0.867 39.907 40.800 -0.042 0.000 1.000 138 D HN 0.894 nan 8.370 nan 0.000 0.416 139 G N 0.632 109.363 108.800 -0.114 0.000 2.205 139 G HA2 -0.348 3.614 3.960 0.003 0.000 0.269 139 G HA3 -0.348 3.614 3.960 0.003 0.000 0.269 139 G C 0.201 174.990 174.900 -0.186 0.000 0.977 139 G CA 0.882 45.897 45.100 -0.141 0.000 0.652 139 G HN 0.605 nan 8.290 nan 0.000 0.539 140 E N -1.070 119.021 120.200 -0.181 0.000 2.277 140 E HA 0.613 4.965 4.350 0.003 0.000 0.266 140 E C -0.927 175.559 176.600 -0.190 0.000 0.901 140 E CA -1.050 55.258 56.400 -0.154 0.000 0.782 140 E CB 1.228 30.901 29.700 -0.044 0.000 1.228 140 E HN 0.034 nan 8.360 nan 0.000 0.424 141 F N 1.160 121.099 119.950 -0.017 0.000 2.410 141 F HA 0.223 4.751 4.527 0.002 0.000 0.348 141 F C 0.097 175.886 175.800 -0.019 0.000 1.106 141 F CA -0.490 57.495 58.000 -0.025 0.000 1.163 141 F CB 1.062 40.038 39.000 -0.040 0.000 1.129 141 F HN 0.068 nan 8.300 nan 0.000 0.516 142 V N 5.683 125.714 119.914 0.195 0.000 2.409 142 V HA 0.359 4.481 4.120 0.003 0.000 0.291 142 V C 0.063 176.214 176.094 0.095 0.000 1.020 142 V CA -0.891 61.473 62.300 0.107 0.000 0.848 142 V CB 1.629 33.488 31.823 0.059 0.000 0.990 142 V HN 0.471 nan 8.190 nan 0.000 0.430 143 I N 4.939 125.551 120.570 0.070 0.000 2.396 143 I HA 0.276 4.448 4.170 0.003 0.000 0.289 143 I C 0.912 177.044 176.117 0.025 0.000 1.056 143 I CA -0.033 61.300 61.300 0.054 0.000 1.365 143 I CB 0.738 38.773 38.000 0.058 0.000 1.407 143 I HN 0.623 nan 8.210 nan 0.000 0.509 144 N N 4.552 123.257 118.700 0.009 0.000 2.482 144 N HA 0.144 4.886 4.740 0.003 0.000 0.179 144 N C -0.028 175.449 175.510 -0.054 0.000 1.039 144 N CA 0.488 53.528 53.050 -0.017 0.000 0.884 144 N CB 0.331 38.809 38.487 -0.016 0.000 1.113 144 N HN 0.574 nan 8.380 nan 0.000 0.440 145 N N -0.104 118.550 118.700 -0.076 0.000 2.396 145 N HA 0.338 5.080 4.740 0.003 0.000 0.275 145 N C -1.530 173.845 175.510 -0.225 0.000 1.218 145 N CA -0.312 52.649 53.050 -0.148 0.000 0.812 145 N CB 3.336 41.734 38.487 -0.148 0.000 1.592 145 N HN -0.323 nan 8.380 nan 0.000 0.480 146 V N 1.213 120.919 119.914 -0.346 0.000 2.488 146 V HA 0.408 4.530 4.120 0.003 0.000 0.293 146 V C -0.464 175.367 176.094 -0.439 0.000 1.027 146 V CA -0.580 61.378 62.300 -0.569 0.000 0.862 146 V CB 1.159 32.474 31.823 -0.847 0.000 1.008 146 V HN 0.775 nan 8.190 nan 0.000 0.428 147 C N 4.253 123.314 119.300 -0.399 0.000 2.562 147 C HA 0.753 5.215 4.460 0.003 0.000 0.332 147 C C -0.455 174.433 174.990 -0.169 0.000 1.201 147 C CA -0.919 57.948 59.018 -0.252 0.000 1.803 147 C CB 1.619 29.227 27.740 -0.220 0.000 2.328 147 C HN 0.764 nan 8.230 nan 0.000 0.500 148 F N 2.224 122.052 119.950 -0.203 0.000 2.507 148 F HA 0.639 5.167 4.527 0.002 0.000 0.325 148 F C -0.104 175.588 175.800 -0.180 0.000 1.116 148 F CA -0.470 57.407 58.000 -0.204 0.000 0.930 148 F CB 0.798 39.678 39.000 -0.200 0.000 1.146 148 F HN 0.408 nan 8.300 nan 0.000 0.447 149 R N 5.562 125.512 120.500 -0.917 0.000 2.337 149 R HA 0.217 4.559 4.340 0.003 0.000 0.319 149 R C 0.786 176.673 176.300 -0.690 0.000 0.954 149 R CA -0.527 55.235 56.100 -0.564 0.000 0.840 149 R CB 0.737 30.833 30.300 -0.341 0.000 1.164 149 R HN 0.850 nan 8.270 nan 0.000 0.472 150 H N 0.190 119.115 119.070 -0.241 0.000 2.389 150 H HA -0.080 4.478 4.556 0.003 0.000 0.299 150 H C 0.019 175.295 175.328 -0.086 0.000 1.081 150 H CA 1.195 57.199 56.048 -0.074 0.000 1.345 150 H CB 0.551 30.361 29.762 0.080 0.000 1.393 150 H HN 0.409 nan 8.280 nan 0.000 0.520 151 D N 0.565 120.981 120.400 0.027 0.000 2.522 151 D HA 0.061 4.702 4.640 0.003 0.000 0.218 151 D C 1.445 177.712 176.300 -0.054 0.000 1.149 151 D CA -0.168 53.833 54.000 0.001 0.000 0.981 151 D CB 0.208 41.014 40.800 0.010 0.000 1.041 151 D HN 0.293 nan 8.370 nan 0.000 0.518 152 G N 3.255 112.016 108.800 -0.066 0.000 2.442 152 G HA2 -0.311 3.651 3.960 0.003 0.000 0.219 152 G HA3 -0.311 3.651 3.960 0.003 0.000 0.219 152 G C 1.434 176.307 174.900 -0.044 0.000 1.141 152 G CA 0.718 45.771 45.100 -0.079 0.000 0.763 152 G HN 0.470 nan 8.290 nan 0.000 0.554 153 K N -0.334 120.053 120.400 -0.022 0.000 2.057 153 K HA -0.042 4.279 4.320 0.003 0.000 0.207 153 K C 2.380 178.974 176.600 -0.011 0.000 1.049 153 K CA 1.180 57.461 56.287 -0.009 0.000 0.931 153 K CB -0.241 32.260 32.500 0.001 0.000 0.714 153 K HN 0.268 nan 8.250 nan 0.000 0.440 154 L N 0.933 122.147 121.223 -0.016 0.000 2.093 154 L HA -0.028 4.313 4.340 0.003 0.000 0.208 154 L C 2.166 179.020 176.870 -0.028 0.000 1.085 154 L CA 1.963 56.794 54.840 -0.015 0.000 0.755 154 L CB -0.702 41.348 42.059 -0.015 0.000 0.904 154 L HN 0.214 nan 8.230 nan 0.000 0.435 155 A N -0.487 122.302 122.820 -0.050 0.000 1.940 155 A HA -0.177 4.145 4.320 0.003 0.000 0.219 155 A C 2.248 179.809 177.584 -0.038 0.000 1.176 155 A CA 2.099 54.097 52.037 -0.065 0.000 0.631 155 A CB -0.863 18.073 19.000 -0.108 0.000 0.814 155 A HN 0.514 nan 8.150 nan 0.000 0.446 156 L N -0.493 120.716 121.223 -0.024 0.000 2.240 156 L HA -0.019 4.322 4.340 0.003 0.000 0.211 156 L C 0.646 177.519 176.870 0.005 0.000 1.106 156 L CA 0.079 54.916 54.840 -0.005 0.000 0.793 156 L CB -0.368 41.691 42.059 0.000 0.000 0.927 156 L HN 0.288 nan 8.230 nan 0.000 0.446 157 D N 0.766 121.169 120.400 0.004 0.000 2.434 157 D HA -0.051 4.591 4.640 0.003 0.000 0.252 157 D C 0.921 177.231 176.300 0.017 0.000 1.185 157 D CA 0.357 54.365 54.000 0.013 0.000 0.886 157 D CB 1.254 42.062 40.800 0.014 0.000 1.148 157 D HN 0.113 nan 8.370 nan 0.000 0.483 158 T N -0.471 114.098 114.554 0.025 0.000 3.134 158 T HA 0.127 4.478 4.350 0.003 0.000 0.260 158 T C 0.902 175.624 174.700 0.036 0.000 1.027 158 T CA -0.437 61.681 62.100 0.029 0.000 0.913 158 T CB -0.210 68.678 68.868 0.034 0.000 1.046 158 T HN 0.280 nan 8.240 nan 0.000 0.553 159 S N 0.769 116.490 115.700 0.036 0.000 2.589 159 S HA 0.575 5.047 4.470 0.003 0.000 0.265 159 S C 1.832 176.461 174.600 0.048 0.000 1.342 159 S CA -0.265 57.959 58.200 0.039 0.000 1.005 159 S CB 0.805 64.028 63.200 0.037 0.000 0.909 159 S HN 0.422 nan 8.310 nan 0.000 0.555 160 A N 0.688 123.536 122.820 0.048 0.000 1.933 160 A HA -0.078 4.244 4.320 0.003 0.000 0.218 160 A C 2.110 179.746 177.584 0.087 0.000 1.175 160 A CA 1.848 53.920 52.037 0.058 0.000 0.628 160 A CB -1.198 17.825 19.000 0.038 0.000 0.814 160 A HN 0.966 nan 8.150 nan 0.000 0.444 161 E N 0.447 120.692 120.200 0.076 0.000 2.077 161 E HA -0.056 4.295 4.350 0.003 0.000 0.193 161 E C 1.988 178.667 176.600 0.132 0.000 0.989 161 E CA 1.621 58.086 56.400 0.108 0.000 0.800 161 E CB -0.519 29.224 29.700 0.071 0.000 0.746 161 E HN 0.451 nan 8.360 nan 0.000 0.452 162 A N 0.084 122.953 122.820 0.082 0.000 1.933 162 A HA -0.213 4.109 4.320 0.003 0.000 0.218 162 A C 2.169 179.785 177.584 0.052 0.000 1.175 162 A CA 1.729 53.800 52.037 0.057 0.000 0.628 162 A CB -0.623 18.398 19.000 0.034 0.000 0.814 162 A HN 0.276 nan 8.150 nan 0.000 0.444 163 Q N -1.452 118.389 119.800 0.068 0.000 2.084 163 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 163 Q C 1.772 177.816 176.000 0.074 0.000 0.978 163 Q CA 1.807 57.644 55.803 0.058 0.000 0.844 163 Q CB -0.510 28.270 28.738 0.070 0.000 0.898 163 Q HN 0.733 nan 8.270 nan 0.000 0.426 164 F N 0.951 120.901 119.950 0.000 0.000 2.134 164 F HA -0.213 4.316 4.527 0.003 0.000 0.299 164 F C 1.927 177.728 175.800 0.002 0.000 1.097 164 F CA 1.596 59.597 58.000 0.002 0.000 1.264 164 F CB -0.149 38.853 39.000 0.004 0.000 1.001 164 F HN 0.082 nan 8.300 nan 0.000 0.479 165 Q N 0.163 119.901 119.800 -0.103 0.000 2.084 165 Q HA -0.212 4.130 4.340 0.003 0.000 0.202 165 Q C 2.122 178.006 176.000 -0.193 0.000 0.978 165 Q CA 1.888 57.584 55.803 -0.177 0.000 0.844 165 Q CB -0.216 28.513 28.738 -0.014 0.000 0.898 165 Q HN 0.426 nan 8.270 nan 0.000 0.426 166 K N 0.327 120.654 120.400 -0.122 0.000 2.288 166 K HA -0.067 4.255 4.320 0.003 0.000 0.201 166 K C 2.197 178.717 176.600 -0.133 0.000 1.048 166 K CA 1.198 57.422 56.287 -0.104 0.000 0.956 166 K CB -0.001 32.458 32.500 -0.069 0.000 0.746 166 K HN 0.155 nan 8.250 nan 0.000 0.461 167 S N 0.717 116.305 115.700 -0.186 0.000 2.507 167 S HA -0.127 4.345 4.470 0.003 0.000 0.235 167 S C 1.600 176.080 174.600 -0.199 0.000 0.988 167 S CA 0.747 58.842 58.200 -0.175 0.000 0.944 167 S CB -0.040 63.062 63.200 -0.163 0.000 0.762 167 S HN 0.300 nan 8.310 nan 0.000 0.526 168 Q N 0.245 119.891 119.800 -0.257 0.000 2.319 168 Q HA 0.377 4.718 4.340 0.003 0.000 0.202 168 Q C 0.002 175.949 176.000 -0.088 0.000 0.896 168 Q CA -0.063 55.624 55.803 -0.194 0.000 0.942 168 Q CB 0.171 28.752 28.738 -0.261 0.000 1.083 168 Q HN 0.559 nan 8.270 nan 0.000 0.510 169 L N 0.149 121.331 121.223 -0.068 0.000 2.439 169 L HA 0.217 4.558 4.340 0.003 0.000 0.259 169 L C 0.125 177.030 176.870 0.057 0.000 1.129 169 L CA -1.099 53.743 54.840 0.004 0.000 0.803 169 L CB 0.096 42.153 42.059 -0.004 0.000 1.161 169 L HN 0.068 nan 8.230 nan 0.000 0.462 170 Y N 1.561 121.843 120.300 -0.031 0.000 2.717 170 Y HA -0.056 4.495 4.550 0.002 0.000 0.330 170 Y C 0.735 176.611 175.900 -0.040 0.000 1.217 170 Y CA -0.019 58.066 58.100 -0.025 0.000 1.506 170 Y CB 0.567 39.025 38.460 -0.003 0.000 1.268 170 Y HN 0.421 nan 8.280 nan 0.000 0.561 171 M N 5.721 125.043 119.600 -0.463 0.000 2.475 171 M HA 0.237 4.719 4.480 0.003 0.000 0.261 171 M C 0.850 176.757 176.300 -0.655 0.000 1.177 171 M CA 0.675 55.711 55.300 -0.439 0.000 0.979 171 M CB -1.207 31.239 32.600 -0.257 0.000 1.482 171 M HN 0.910 nan 8.290 nan 0.000 0.484 172 G N 2.454 110.455 108.800 -1.330 0.000 2.829 172 G HA2 -0.143 3.818 3.960 0.003 0.000 0.628 172 G HA3 -0.143 3.818 3.960 0.003 0.000 0.628 172 G C -2.788 171.757 174.900 -0.593 0.000 1.412 172 G CA -1.051 43.489 45.100 -0.934 0.000 0.864 172 G HN 0.254 nan 8.290 nan 0.000 0.544 173 P HA 0.340 nan 4.420 nan 0.000 0.276 173 P C -0.745 176.512 177.300 -0.072 0.000 1.252 173 P CA -0.376 62.699 63.100 -0.043 0.000 0.802 173 P CB 0.893 32.624 31.700 0.051 0.000 1.035 174 D N 1.342 121.725 120.400 -0.029 0.000 2.371 174 D HA -0.015 4.626 4.640 0.003 0.000 0.256 174 D C 1.469 177.762 176.300 -0.013 0.000 1.193 174 D CA -0.216 53.767 54.000 -0.028 0.000 0.881 174 D CB 0.431 41.227 40.800 -0.008 0.000 1.143 174 D HN 0.081 nan 8.370 nan 0.000 0.473 175 L N 3.860 125.071 121.223 -0.020 0.000 2.189 175 L HA -0.206 4.136 4.340 0.003 0.000 0.214 175 L C 2.151 179.032 176.870 0.019 0.000 1.097 175 L CA 1.594 56.435 54.840 0.001 0.000 0.764 175 L CB -1.366 40.692 42.059 -0.002 0.000 0.900 175 L HN 0.565 nan 8.230 nan 0.000 0.436 176 A N -0.979 121.849 122.820 0.014 0.000 2.121 176 A HA -0.140 4.181 4.320 0.003 0.000 0.218 176 A C 1.430 179.030 177.584 0.025 0.000 1.154 176 A CA 1.162 53.210 52.037 0.019 0.000 0.679 176 A CB -0.289 18.719 19.000 0.014 0.000 0.795 176 A HN 0.368 nan 8.150 nan 0.000 0.458 177 D N -0.479 119.937 120.400 0.027 0.000 2.342 177 D HA 0.252 4.893 4.640 0.003 0.000 0.221 177 D C -0.104 176.222 176.300 0.042 0.000 1.101 177 D CA 0.258 54.278 54.000 0.034 0.000 0.837 177 D CB 0.214 41.034 40.800 0.034 0.000 0.938 177 D HN 0.367 nan 8.370 nan 0.000 0.508 178 L N 0.759 122.008 121.223 0.043 0.000 2.329 178 L HA 0.359 4.700 4.340 0.003 0.000 0.279 178 L C 0.666 177.563 176.870 0.045 0.000 1.014 178 L CA -0.865 54.002 54.840 0.046 0.000 0.814 178 L CB 2.196 44.288 42.059 0.056 0.000 1.257 178 L HN -0.285 nan 8.230 nan 0.000 0.424 179 E N 0.950 121.183 120.200 0.055 0.000 2.392 179 E HA -0.020 4.331 4.350 0.003 0.000 0.259 179 E C -0.053 176.579 176.600 0.053 0.000 1.108 179 E CA -0.524 55.932 56.400 0.094 0.000 0.916 179 E CB 0.992 30.823 29.700 0.218 0.000 0.989 179 E HN 0.503 nan 8.360 nan 0.000 0.432 180 D N 0.999 121.449 120.400 0.082 0.000 2.149 180 D HA -0.216 4.426 4.640 0.003 0.000 0.198 180 D C 1.792 178.120 176.300 0.047 0.000 0.990 180 D CA 1.285 55.322 54.000 0.063 0.000 0.839 180 D CB -0.283 40.559 40.800 0.070 0.000 0.948 180 D HN 0.592 nan 8.370 nan 0.000 0.460 181 H N 0.588 119.665 119.070 0.013 0.000 2.387 181 H HA -0.092 4.464 4.556 0.001 0.000 0.299 181 H C 2.286 177.598 175.328 -0.027 0.000 1.099 181 H CA 0.787 56.832 56.048 -0.006 0.000 1.315 181 H CB -0.806 28.948 29.762 -0.014 0.000 1.380 181 H HN 0.210 nan 8.280 nan 0.000 0.513 182 L N 0.568 121.299 121.223 -0.820 0.000 2.049 182 L HA -0.105 4.236 4.340 0.003 0.000 0.203 182 L C 2.836 179.569 176.870 -0.229 0.000 1.074 182 L CA 0.920 55.378 54.840 -0.637 0.000 0.749 182 L CB -0.228 41.510 42.059 -0.535 0.000 0.907 182 L HN 0.125 nan 8.230 nan 0.000 0.439 183 V N 0.222 120.119 119.914 -0.029 0.000 2.332 183 V HA -0.327 3.795 4.120 0.003 0.000 0.248 183 V C 2.089 178.262 176.094 0.131 0.000 1.055 183 V CA 2.069 64.463 62.300 0.157 0.000 1.038 183 V CB -0.652 31.235 31.823 0.107 0.000 0.651 183 V HN 0.487 nan 8.190 nan 0.000 0.450 184 D N -0.162 120.268 120.400 0.049 0.000 2.178 184 D HA -0.101 4.541 4.640 0.003 0.000 0.202 184 D C 2.432 178.760 176.300 0.046 0.000 0.974 184 D CA 1.471 55.504 54.000 0.056 0.000 0.841 184 D CB -0.219 40.608 40.800 0.045 0.000 0.953 184 D HN 0.382 nan 8.370 nan 0.000 0.478 185 S N 0.104 115.788 115.700 -0.027 0.000 2.383 185 S HA -0.095 4.376 4.470 0.003 0.000 0.227 185 S C 1.693 176.292 174.600 -0.001 0.000 1.026 185 S CA 0.469 58.630 58.200 -0.065 0.000 0.981 185 S CB -0.235 62.844 63.200 -0.202 0.000 0.818 185 S HN 0.155 nan 8.310 nan 0.000 0.472 186 F N 1.661 121.639 119.950 0.047 0.000 2.102 186 F HA -0.097 4.433 4.527 0.005 0.000 0.298 186 F C 2.963 178.809 175.800 0.077 0.000 1.105 186 F CA 1.292 59.357 58.000 0.109 0.000 1.239 186 F CB -1.312 37.786 39.000 0.164 0.000 0.991 186 F HN 0.175 nan 8.300 nan 0.000 0.474 187 T N -1.340 113.355 114.554 0.235 0.000 2.746 187 T HA -0.160 4.192 4.350 0.003 0.000 0.267 187 T C 2.302 177.047 174.700 0.075 0.000 1.039 187 T CA 1.970 64.131 62.100 0.103 0.000 1.142 187 T CB -0.373 68.548 68.868 0.088 0.000 0.866 187 T HN 0.200 nan 8.240 nan 0.000 0.444 188 S N -0.120 115.638 115.700 0.096 0.000 2.383 188 S HA -0.049 4.423 4.470 0.003 0.000 0.227 188 S C 1.558 176.211 174.600 0.088 0.000 1.026 188 S CA 1.186 59.431 58.200 0.075 0.000 0.981 188 S CB -0.601 62.641 63.200 0.070 0.000 0.818 188 S HN 0.728 nan 8.310 nan 0.000 0.472 189 Y N 2.242 122.543 120.300 0.002 0.000 2.181 189 Y HA -0.093 4.457 4.550 0.000 0.000 0.288 189 Y C 1.846 177.695 175.900 -0.085 0.000 1.146 189 Y CA 1.322 59.421 58.100 -0.002 0.000 1.164 189 Y CB -0.360 38.154 38.460 0.089 0.000 0.982 189 Y HN 0.136 nan 8.280 nan 0.000 0.515 190 L N -1.202 119.997 121.223 -0.041 0.000 2.093 190 L HA -0.190 4.152 4.340 0.003 0.000 0.208 190 L C 2.789 179.541 176.870 -0.198 0.000 1.085 190 L CA 1.480 56.165 54.840 -0.258 0.000 0.755 190 L CB -0.785 41.044 42.059 -0.384 0.000 0.904 190 L HN 0.180 nan 8.230 nan 0.000 0.435 191 S N -0.199 115.443 115.700 -0.097 0.000 2.382 191 S HA -0.146 4.326 4.470 0.003 0.000 0.228 191 S C 2.081 176.643 174.600 -0.063 0.000 1.027 191 S CA 1.156 59.329 58.200 -0.045 0.000 0.991 191 S CB -0.093 63.109 63.200 0.002 0.000 0.823 191 S HN 0.439 nan 8.310 nan 0.000 0.469 192 A N 0.830 123.589 122.820 -0.101 0.000 2.125 192 A HA 0.043 4.365 4.320 0.003 0.000 0.219 192 A C 1.984 179.464 177.584 -0.174 0.000 1.156 192 A CA 0.915 52.893 52.037 -0.099 0.000 0.671 192 A CB -0.297 18.648 19.000 -0.092 0.000 0.794 192 A HN 0.578 nan 8.150 nan 0.000 0.459 193 R N -1.691 118.626 120.500 -0.305 0.000 2.427 193 R HA 0.294 4.636 4.340 0.003 0.000 0.262 193 R C 1.166 177.380 176.300 -0.144 0.000 0.943 193 R CA 0.494 56.344 56.100 -0.415 0.000 1.081 193 R CB 0.180 30.090 30.300 -0.649 0.000 1.166 193 R HN 0.580 nan 8.270 nan 0.000 0.534 194 G N 0.452 109.240 108.800 -0.020 0.000 2.176 194 G HA2 -0.259 3.703 3.960 0.003 0.000 0.253 194 G HA3 -0.259 3.703 3.960 0.003 0.000 0.253 194 G C 0.223 175.251 174.900 0.214 0.000 0.979 194 G CA 0.018 45.207 45.100 0.149 0.000 0.641 194 G HN 0.158 nan 8.290 nan 0.000 0.530 195 V N 3.354 123.314 119.914 0.076 0.000 2.223 195 V HA 0.363 4.485 4.120 0.003 0.000 0.249 195 V C 0.704 176.824 176.094 0.043 0.000 1.233 195 V CA 0.377 62.655 62.300 -0.038 0.000 1.131 195 V CB -0.725 30.897 31.823 -0.336 0.000 1.298 195 V HN 0.699 nan 8.190 nan 0.000 0.498 196 N N 1.387 120.240 118.700 0.254 0.000 3.283 196 N HA 0.372 5.114 4.740 0.003 0.000 0.338 196 N C -0.168 175.511 175.510 0.282 0.000 1.517 196 N CA -0.906 52.295 53.050 0.252 0.000 0.733 196 N CB 1.251 39.817 38.487 0.131 0.000 1.797 196 N HN 0.054 nan 8.380 nan 0.000 0.637 197 D N 0.291 120.769 120.400 0.129 0.000 2.218 197 D HA -0.088 4.553 4.640 0.003 0.000 0.204 197 D C 1.512 177.814 176.300 0.002 0.000 0.976 197 D CA 1.504 55.516 54.000 0.019 0.000 0.853 197 D CB -0.384 40.423 40.800 0.012 0.000 0.939 197 D HN 0.506 nan 8.370 nan 0.000 0.481 198 T N 1.284 115.870 114.554 0.053 0.000 2.708 198 T HA -0.137 4.214 4.350 0.003 0.000 0.266 198 T C 1.959 176.699 174.700 0.066 0.000 1.037 198 T CA 0.503 62.635 62.100 0.053 0.000 1.146 198 T CB -0.257 68.648 68.868 0.062 0.000 0.865 198 T HN 0.053 nan 8.240 nan 0.000 0.435 199 L N 1.340 122.622 121.223 0.098 0.000 2.056 199 L HA 0.180 4.522 4.340 0.003 0.000 0.207 199 L C 2.606 179.503 176.870 0.046 0.000 1.078 199 L CA 1.683 56.579 54.840 0.094 0.000 0.749 199 L CB -0.977 41.175 42.059 0.156 0.000 0.901 199 L HN 0.216 nan 8.230 nan 0.000 0.433 200 A N -0.530 122.159 122.820 -0.219 0.000 1.933 200 A HA -0.256 4.066 4.320 0.003 0.000 0.218 200 A C 2.275 179.687 177.584 -0.287 0.000 1.175 200 A CA 1.866 53.471 52.037 -0.719 0.000 0.628 200 A CB -0.941 17.381 19.000 -1.129 0.000 0.814 200 A HN 0.644 nan 8.150 nan 0.000 0.444 201 N N -1.138 117.480 118.700 -0.137 0.000 2.188 201 N HA -0.155 4.587 4.740 0.003 0.000 0.184 201 N C 1.624 177.137 175.510 0.004 0.000 1.018 201 N CA 1.630 54.646 53.050 -0.057 0.000 0.858 201 N CB -0.277 38.202 38.487 -0.015 0.000 0.989 201 N HN 0.471 nan 8.380 nan 0.000 0.426 202 F N 1.730 121.641 119.950 -0.066 0.000 2.186 202 F HA 0.011 4.540 4.527 0.004 0.000 0.299 202 F C 2.166 177.992 175.800 0.043 0.000 1.090 202 F CA 0.845 58.829 58.000 -0.026 0.000 1.307 202 F CB -0.286 38.665 39.000 -0.082 0.000 1.019 202 F HN -0.031 nan 8.300 nan 0.000 0.489 203 I N 0.263 120.812 120.570 -0.034 0.000 2.226 203 I HA -0.297 3.874 4.170 0.003 0.000 0.245 203 I C 2.051 178.155 176.117 -0.022 0.000 1.100 203 I CA 1.491 62.793 61.300 0.002 0.000 1.374 203 I CB -0.555 37.480 38.000 0.057 0.000 1.057 203 I HN 0.125 nan 8.210 nan 0.000 0.413 204 D N 0.407 120.764 120.400 -0.071 0.000 2.084 204 D HA -0.183 4.458 4.640 0.003 0.000 0.196 204 D C 2.218 178.485 176.300 -0.056 0.000 0.985 204 D CA 1.242 55.211 54.000 -0.053 0.000 0.826 204 D CB -0.280 40.478 40.800 -0.070 0.000 0.978 204 D HN 0.397 nan 8.370 nan 0.000 0.456 205 Q N -0.490 119.252 119.800 -0.097 0.000 2.061 205 Q HA -0.165 4.177 4.340 0.003 0.000 0.204 205 Q C 2.122 178.051 176.000 -0.119 0.000 0.984 205 Q CA 1.046 56.791 55.803 -0.096 0.000 0.846 205 Q CB -0.216 28.466 28.738 -0.093 0.000 0.902 205 Q HN 0.227 nan 8.270 nan 0.000 0.421 206 F N 0.625 120.305 119.950 -0.449 0.000 2.134 206 F HA -0.194 4.335 4.527 0.004 0.000 0.299 206 F C 2.348 178.121 175.800 -0.045 0.000 1.097 206 F CA 1.315 59.071 58.000 -0.407 0.000 1.264 206 F CB -0.089 38.351 39.000 -0.933 0.000 1.001 206 F HN -0.078 nan 8.300 nan 0.000 0.479 207 S N 0.592 116.361 115.700 0.115 0.000 2.368 207 S HA -0.166 4.306 4.470 0.003 0.000 0.225 207 S C 2.142 176.751 174.600 0.015 0.000 1.030 207 S CA 1.394 59.690 58.200 0.159 0.000 0.999 207 S CB -0.499 62.808 63.200 0.178 0.000 0.844 207 S HN 0.342 nan 8.310 nan 0.000 0.459 208 L N -0.653 120.563 121.223 -0.011 0.000 2.056 208 L HA -0.126 4.215 4.340 0.003 0.000 0.207 208 L C 2.313 179.150 176.870 -0.054 0.000 1.078 208 L CA 1.487 56.306 54.840 -0.035 0.000 0.749 208 L CB -0.439 41.607 42.059 -0.022 0.000 0.901 208 L HN 0.488 nan 8.230 nan 0.000 0.433 209 W N 1.120 122.273 121.300 -0.245 0.000 2.358 209 W HA -0.246 4.416 4.660 0.004 0.000 0.303 209 W C 2.853 179.190 176.519 -0.304 0.000 1.208 209 W CA 1.876 59.053 57.345 -0.280 0.000 1.274 209 W CB -0.200 29.037 29.460 -0.372 0.000 1.138 209 W HN 0.214 nan 8.180 nan 0.000 0.515 210 S N -0.495 114.951 115.700 -0.424 0.000 2.406 210 S HA -0.219 4.253 4.470 0.003 0.000 0.228 210 S C 1.786 176.164 174.600 -0.370 0.000 1.020 210 S CA 1.263 59.105 58.200 -0.596 0.000 0.965 210 S CB -0.708 62.315 63.200 -0.295 0.000 0.798 210 S HN 0.600 nan 8.310 nan 0.000 0.488 211 E N 1.057 121.125 120.200 -0.221 0.000 2.077 211 E HA -0.269 4.083 4.350 0.003 0.000 0.193 211 E C 2.248 178.746 176.600 -0.169 0.000 0.989 211 E CA 1.362 57.672 56.400 -0.151 0.000 0.800 211 E CB -0.256 29.376 29.700 -0.113 0.000 0.746 211 E HN 0.568 nan 8.360 nan 0.000 0.452 212 Q N 0.693 120.357 119.800 -0.226 0.000 2.084 212 Q HA -0.112 4.230 4.340 0.003 0.000 0.202 212 Q C 1.844 177.721 176.000 -0.205 0.000 0.978 212 Q CA 2.150 57.849 55.803 -0.175 0.000 0.844 212 Q CB -0.512 28.102 28.738 -0.206 0.000 0.898 212 Q HN 0.332 nan 8.270 nan 0.000 0.426 213 A N 0.315 122.866 122.820 -0.449 0.000 1.898 213 A HA -0.161 4.161 4.320 0.003 0.000 0.216 213 A C 1.823 179.273 177.584 -0.224 0.000 1.181 213 A CA 1.682 53.457 52.037 -0.437 0.000 0.620 213 A CB -0.703 17.823 19.000 -0.789 0.000 0.819 213 A HN 0.456 nan 8.150 nan 0.000 0.442 214 D N -1.659 118.631 120.400 -0.184 0.000 2.144 214 D HA -0.143 4.499 4.640 0.003 0.000 0.199 214 D C 1.632 177.956 176.300 0.038 0.000 0.984 214 D CA 1.361 55.323 54.000 -0.063 0.000 0.834 214 D CB -0.404 40.361 40.800 -0.058 0.000 0.955 214 D HN 0.573 nan 8.370 nan 0.000 0.465 215 Y N 1.959 122.193 120.300 -0.110 0.000 2.181 215 Y HA -0.148 4.404 4.550 0.003 0.000 0.288 215 Y C 1.933 177.885 175.900 0.087 0.000 1.146 215 Y CA 1.531 59.592 58.100 -0.065 0.000 1.164 215 Y CB -0.143 38.235 38.460 -0.137 0.000 0.982 215 Y HN -0.009 nan 8.280 nan 0.000 0.515 216 E N -0.463 119.662 120.200 -0.126 0.000 2.106 216 E HA -0.193 4.159 4.350 0.003 0.000 0.192 216 E C 2.089 178.623 176.600 -0.110 0.000 0.984 216 E CA 0.940 57.225 56.400 -0.191 0.000 0.806 216 E CB -0.150 29.483 29.700 -0.111 0.000 0.750 216 E HN 0.461 nan 8.360 nan 0.000 0.458 217 E N 0.474 120.645 120.200 -0.049 0.000 2.152 217 E HA -0.170 4.181 4.350 0.003 0.000 0.192 217 E C 1.673 178.286 176.600 0.022 0.000 0.983 217 E CA 0.653 57.040 56.400 -0.022 0.000 0.818 217 E CB -0.086 29.604 29.700 -0.017 0.000 0.758 217 E HN 0.340 nan 8.360 nan 0.000 0.467 218 W N 1.438 122.646 121.300 -0.153 0.000 2.354 218 W HA -0.179 4.483 4.660 0.003 0.000 0.315 218 W C 2.065 178.486 176.519 -0.165 0.000 1.206 218 W CA 1.677 58.941 57.345 -0.133 0.000 1.290 218 W CB -0.574 28.829 29.460 -0.094 0.000 1.152 218 W HN -0.004 nan 8.180 nan 0.000 0.489 219 L N 0.107 121.300 121.223 -0.050 0.000 2.012 219 L HA -0.290 4.052 4.340 0.003 0.000 0.210 219 L C 2.834 179.564 176.870 -0.233 0.000 1.073 219 L CA 1.871 56.562 54.840 -0.248 0.000 0.748 219 L CB -1.445 40.483 42.059 -0.218 0.000 0.891 219 L HN 0.066 nan 8.230 nan 0.000 0.431 220 S N -0.341 115.267 115.700 -0.153 0.000 2.368 220 S HA -0.188 4.284 4.470 0.003 0.000 0.225 220 S C 2.237 176.772 174.600 -0.109 0.000 1.030 220 S CA 1.706 59.840 58.200 -0.111 0.000 0.999 220 S CB -0.228 62.926 63.200 -0.076 0.000 0.844 220 S HN 0.605 nan 8.310 nan 0.000 0.459 221 S N 1.092 116.719 115.700 -0.123 0.000 2.402 221 S HA 0.050 4.522 4.470 0.003 0.000 0.229 221 S C 1.843 176.366 174.600 -0.128 0.000 1.021 221 S CA 1.084 59.222 58.200 -0.103 0.000 0.974 221 S CB -0.737 62.404 63.200 -0.099 0.000 0.800 221 S HN 0.600 nan 8.310 nan 0.000 0.484 222 I N 2.419 122.828 120.570 -0.268 0.000 2.353 222 I HA -0.126 4.046 4.170 0.003 0.000 0.248 222 I C 2.704 178.757 176.117 -0.107 0.000 1.119 222 I CA 1.372 62.514 61.300 -0.263 0.000 1.417 222 I CB -0.574 37.094 38.000 -0.554 0.000 1.078 222 I HN 0.373 nan 8.210 nan 0.000 0.421 223 N N 1.373 119.992 118.700 -0.135 0.000 2.084 223 N HA -0.216 4.525 4.740 0.003 0.000 0.190 223 N C 1.785 177.273 175.510 -0.038 0.000 1.030 223 N CA 1.633 54.633 53.050 -0.083 0.000 0.849 223 N CB 0.023 38.457 38.487 -0.089 0.000 1.012 223 N HN 0.165 nan 8.380 nan 0.000 0.423 224 K N -0.866 119.520 120.400 -0.023 0.000 2.057 224 K HA -0.141 4.181 4.320 0.003 0.000 0.207 224 K C 1.870 178.485 176.600 0.026 0.000 1.049 224 K CA 1.198 57.483 56.287 -0.003 0.000 0.931 224 K CB -0.371 32.132 32.500 0.005 0.000 0.714 224 K HN 0.197 nan 8.250 nan 0.000 0.440 225 F N 1.554 121.448 119.950 -0.095 0.000 2.102 225 F HA -0.198 4.330 4.527 0.003 0.000 0.298 225 F C 1.813 177.567 175.800 -0.077 0.000 1.105 225 F CA 1.211 59.160 58.000 -0.085 0.000 1.239 225 F CB -0.099 38.839 39.000 -0.104 0.000 0.991 225 F HN -0.287 nan 8.300 nan 0.000 0.474 226 V N -0.504 119.408 119.914 -0.003 0.000 3.380 226 V HA -0.057 4.065 4.120 0.003 0.000 0.268 226 V C 0.904 176.928 176.094 -0.116 0.000 1.168 226 V CA 0.737 62.984 62.300 -0.088 0.000 1.156 226 V CB -1.002 30.813 31.823 -0.013 0.000 0.785 226 V HN 0.181 nan 8.190 nan 0.000 0.487 227 S N 0.000 115.637 115.700 -0.104 0.000 2.498 227 S HA 0.000 4.472 4.470 0.003 0.000 0.327 227 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 227 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 227 S HN 0.000 nan 8.310 nan 0.000 0.517