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 1jgc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGDAKVIEF LNAALRSELT AISQYWVHFR LQEDWGLAKM AKKSREESIE DATA SEQUENCE EMGHADKIIA RILFLEGHPN LQKLDPLRIG EGPRETLECD LAGEHDALKL DATA SEQUENCE YREARDYCAE VGDIVSKNIF ESLITDEEGH VDFLETQISL YDRLGPQGFA DATA SEQUENCE LLNAAPMDAA 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 0.000 176.072 176.300 -0.380 0.000 1.140 1 M CA 0.000 55.034 55.300 -0.443 0.000 0.988 1 M CB 0.000 32.241 32.600 -0.598 0.000 1.302 2 K N 2.489 122.766 120.400 -0.204 0.000 2.416 2 K HA 0.462 4.781 4.320 -0.001 0.000 0.283 2 K C -0.011 176.518 176.600 -0.118 0.000 1.037 2 K CA 0.505 56.706 56.287 -0.143 0.000 0.995 2 K CB 0.748 33.199 32.500 -0.080 0.000 0.938 2 K HN 0.836 nan 8.250 nan 0.000 0.475 3 G N 2.283 111.026 108.800 -0.095 0.000 2.521 3 G HA2 0.132 4.091 3.960 -0.001 0.000 0.323 3 G HA3 0.132 4.091 3.960 -0.001 0.000 0.323 3 G C -0.954 173.958 174.900 0.019 0.000 1.211 3 G CA -0.641 44.438 45.100 -0.035 0.000 0.979 3 G HN 0.659 nan 8.290 nan 0.000 0.490 4 D N -0.175 120.265 120.400 0.067 0.000 2.401 4 D HA 0.362 5.001 4.640 -0.001 0.000 0.254 4 D C 1.527 177.903 176.300 0.126 0.000 1.192 4 D CA 0.514 54.582 54.000 0.113 0.000 0.885 4 D CB 1.132 42.039 40.800 0.178 0.000 1.147 4 D HN 0.387 nan 8.370 nan 0.000 0.478 5 A N 4.788 127.661 122.820 0.089 0.000 1.927 5 A HA -0.279 4.040 4.320 -0.001 0.000 0.220 5 A C 2.002 179.621 177.584 0.059 0.000 1.185 5 A CA 1.674 53.748 52.037 0.061 0.000 0.639 5 A CB -0.471 18.550 19.000 0.035 0.000 0.820 5 A HN 0.707 nan 8.150 nan 0.000 0.451 6 K N -0.671 119.777 120.400 0.079 0.000 2.217 6 K HA 0.023 4.342 4.320 -0.001 0.000 0.202 6 K C 1.690 178.371 176.600 0.135 0.000 1.051 6 K CA 0.976 57.237 56.287 -0.042 0.000 0.952 6 K CB -0.117 32.200 32.500 -0.305 0.000 0.736 6 K HN 0.279 nan 8.250 nan 0.000 0.453 7 V N 1.420 121.545 119.914 0.353 0.000 2.427 7 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 7 V C 2.096 178.388 176.094 0.330 0.000 1.051 7 V CA 1.475 64.046 62.300 0.451 0.000 1.048 7 V CB -0.251 31.791 31.823 0.365 0.000 0.666 7 V HN 0.321 nan 8.190 nan 0.000 0.456 8 I N -0.266 120.423 120.570 0.198 0.000 2.286 8 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 8 I C 2.520 178.712 176.117 0.125 0.000 1.115 8 I CA 1.550 62.935 61.300 0.142 0.000 1.392 8 I CB -0.324 37.724 38.000 0.080 0.000 1.065 8 I HN 0.396 nan 8.210 nan 0.000 0.418 9 E N 0.520 120.757 120.200 0.061 0.000 2.047 9 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 9 E C 2.141 178.748 176.600 0.012 0.000 0.987 9 E CA 1.318 57.697 56.400 -0.036 0.000 0.799 9 E CB -0.026 29.553 29.700 -0.201 0.000 0.752 9 E HN 0.291 nan 8.360 nan 0.000 0.449 10 F N 0.761 120.754 119.950 0.072 0.000 2.134 10 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 10 F C 2.103 178.066 175.800 0.273 0.000 1.097 10 F CA 1.014 59.082 58.000 0.113 0.000 1.264 10 F CB -0.384 38.651 39.000 0.059 0.000 1.001 10 F HN 0.022 nan 8.300 nan 0.000 0.479 11 L N -0.465 121.059 121.223 0.502 0.000 2.042 11 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 11 L C 2.292 179.314 176.870 0.254 0.000 1.076 11 L CA 1.252 56.319 54.840 0.378 0.000 0.749 11 L CB -0.687 41.509 42.059 0.229 0.000 0.893 11 L HN 0.141 nan 8.230 nan 0.000 0.432 12 N N -0.136 118.678 118.700 0.191 0.000 2.309 12 N HA -0.107 4.632 4.740 -0.001 0.000 0.182 12 N C 1.767 177.363 175.510 0.143 0.000 1.018 12 N CA 1.328 54.459 53.050 0.135 0.000 0.876 12 N CB 0.051 38.593 38.487 0.091 0.000 0.972 12 N HN 0.324 nan 8.380 nan 0.000 0.434 13 A N 0.742 123.665 122.820 0.172 0.000 1.897 13 A HA 0.139 4.459 4.320 -0.001 0.000 0.215 13 A C 2.338 180.061 177.584 0.233 0.000 1.181 13 A CA 1.455 53.589 52.037 0.161 0.000 0.620 13 A CB -0.584 18.501 19.000 0.141 0.000 0.821 13 A HN 0.273 nan 8.150 nan 0.000 0.443 14 A N -0.261 122.772 122.820 0.355 0.000 1.933 14 A HA -0.027 4.292 4.320 -0.001 0.000 0.218 14 A C 2.109 179.887 177.584 0.323 0.000 1.175 14 A CA 1.710 54.033 52.037 0.477 0.000 0.628 14 A CB -0.598 18.782 19.000 0.634 0.000 0.814 14 A HN 0.724 nan 8.150 nan 0.000 0.444 15 L N 0.180 121.538 121.223 0.226 0.000 2.017 15 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 15 L C 2.423 179.380 176.870 0.144 0.000 1.073 15 L CA 2.575 57.511 54.840 0.161 0.000 0.745 15 L CB -0.685 41.446 42.059 0.120 0.000 0.894 15 L HN 0.490 nan 8.230 nan 0.000 0.432 16 R N -1.086 119.492 120.500 0.130 0.000 2.096 16 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 16 R C 2.440 178.802 176.300 0.103 0.000 1.127 16 R CA 1.526 57.685 56.100 0.097 0.000 0.968 16 R CB -0.468 29.878 30.300 0.077 0.000 0.861 16 R HN 0.528 nan 8.270 nan 0.000 0.440 17 S N 0.169 115.951 115.700 0.136 0.000 2.368 17 S HA -0.151 4.318 4.470 -0.001 0.000 0.225 17 S C 1.569 176.261 174.600 0.154 0.000 1.030 17 S CA 1.589 59.863 58.200 0.124 0.000 0.999 17 S CB -0.072 63.206 63.200 0.130 0.000 0.844 17 S HN 0.506 nan 8.310 nan 0.000 0.459 18 E N 0.594 120.919 120.200 0.208 0.000 2.072 18 E HA -0.009 4.341 4.350 -0.001 0.000 0.190 18 E C 2.108 178.803 176.600 0.159 0.000 0.982 18 E CA 1.129 57.663 56.400 0.224 0.000 0.803 18 E CB -0.219 29.632 29.700 0.251 0.000 0.755 18 E HN 0.463 nan 8.360 nan 0.000 0.453 19 L N 0.743 122.038 121.223 0.119 0.000 2.127 19 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 19 L C 2.385 179.295 176.870 0.067 0.000 1.089 19 L CA 1.107 55.996 54.840 0.081 0.000 0.757 19 L CB -0.579 41.516 42.059 0.060 0.000 0.899 19 L HN 0.212 nan 8.230 nan 0.000 0.434 20 T N -0.202 114.389 114.554 0.062 0.000 2.737 20 T HA -0.115 4.235 4.350 -0.001 0.000 0.265 20 T C 2.071 176.773 174.700 0.004 0.000 1.038 20 T CA 1.236 63.351 62.100 0.025 0.000 1.144 20 T CB -0.214 68.664 68.868 0.017 0.000 0.866 20 T HN 0.436 nan 8.240 nan 0.000 0.434 21 A N 1.290 124.133 122.820 0.039 0.000 1.908 21 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 21 A C 2.289 179.941 177.584 0.115 0.000 1.181 21 A CA 1.276 53.315 52.037 0.003 0.000 0.627 21 A CB -0.896 18.218 19.000 0.189 0.000 0.818 21 A HN 0.515 nan 8.150 nan 0.000 0.445 22 I N -0.216 120.470 120.570 0.192 0.000 2.118 22 I HA -0.288 3.881 4.170 -0.001 0.000 0.241 22 I C 2.706 178.953 176.117 0.217 0.000 1.070 22 I CA 1.798 63.236 61.300 0.230 0.000 1.327 22 I CB -0.385 37.695 38.000 0.134 0.000 1.034 22 I HN 0.249 nan 8.210 nan 0.000 0.405 23 S N -0.366 115.401 115.700 0.112 0.000 2.383 23 S HA -0.241 4.228 4.470 -0.001 0.000 0.227 23 S C 1.920 176.553 174.600 0.054 0.000 1.026 23 S CA 1.174 59.435 58.200 0.102 0.000 0.981 23 S CB -0.265 62.958 63.200 0.038 0.000 0.818 23 S HN 0.457 nan 8.310 nan 0.000 0.472 24 Q N -0.417 119.335 119.800 -0.081 0.000 2.079 24 Q HA -0.145 4.195 4.340 -0.001 0.000 0.200 24 Q C 1.569 177.362 176.000 -0.345 0.000 0.974 24 Q CA 1.392 57.011 55.803 -0.306 0.000 0.840 24 Q CB -0.168 28.327 28.738 -0.405 0.000 0.898 24 Q HN 0.567 nan 8.270 nan 0.000 0.430 25 Y N -1.085 119.207 120.300 -0.013 0.000 2.200 25 Y HA -0.232 4.317 4.550 -0.001 0.000 0.290 25 Y C 1.971 177.954 175.900 0.140 0.000 1.137 25 Y CA 0.956 59.100 58.100 0.074 0.000 1.163 25 Y CB -0.595 37.920 38.460 0.092 0.000 0.988 25 Y HN 0.357 nan 8.280 nan 0.000 0.518 26 W N -0.004 121.416 121.300 0.201 0.000 2.388 26 W HA -0.162 4.497 4.660 -0.002 0.000 0.294 26 W C 1.890 178.525 176.519 0.194 0.000 1.212 26 W CA 1.779 59.261 57.345 0.229 0.000 1.271 26 W CB -0.289 29.263 29.460 0.152 0.000 1.126 26 W HN -0.128 nan 8.180 nan 0.000 0.535 27 V N -0.143 119.901 119.914 0.217 0.000 2.358 27 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 27 V C 2.026 178.136 176.094 0.026 0.000 1.047 27 V CA 2.136 64.481 62.300 0.076 0.000 1.035 27 V CB -1.219 30.609 31.823 0.009 0.000 0.658 27 V HN 0.204 nan 8.190 nan 0.000 0.452 28 H N -1.336 117.738 119.070 0.006 0.000 2.387 28 H HA -0.198 4.357 4.556 -0.002 0.000 0.299 28 H C 2.172 177.448 175.328 -0.086 0.000 1.090 28 H CA 1.726 57.757 56.048 -0.029 0.000 1.332 28 H CB -0.084 29.732 29.762 0.089 0.000 1.386 28 H HN 0.508 nan 8.280 nan 0.000 0.516 29 F N 1.942 121.844 119.950 -0.081 0.000 2.075 29 F HA -0.186 4.340 4.527 -0.001 0.000 0.297 29 F C 2.305 177.928 175.800 -0.294 0.000 1.113 29 F CA 1.206 59.054 58.000 -0.252 0.000 1.218 29 F CB -0.251 38.430 39.000 -0.532 0.000 0.984 29 F HN -0.144 nan 8.300 nan 0.000 0.472 30 R N 0.499 120.461 120.500 -0.897 0.000 2.083 30 R HA -0.130 4.209 4.340 -0.001 0.000 0.237 30 R C 2.245 178.166 176.300 -0.632 0.000 1.137 30 R CA 1.224 56.801 56.100 -0.873 0.000 0.951 30 R CB -1.414 28.611 30.300 -0.458 0.000 0.851 30 R HN 0.341 nan 8.270 nan 0.000 0.434 31 L N 1.537 122.421 121.223 -0.565 0.000 1.989 31 L HA -0.185 4.155 4.340 -0.001 0.000 0.211 31 L C 2.341 178.486 176.870 -1.209 0.000 1.071 31 L CA 1.769 56.078 54.840 -0.885 0.000 0.749 31 L CB -1.017 40.538 42.059 -0.840 0.000 0.890 31 L HN 0.217 nan 8.230 nan 0.000 0.431 32 Q N -1.259 118.090 119.800 -0.753 0.000 2.170 32 Q HA -0.258 4.081 4.340 -0.001 0.000 0.203 32 Q C 2.079 177.965 176.000 -0.189 0.000 0.976 32 Q CA 1.551 57.181 55.803 -0.288 0.000 0.858 32 Q CB -0.068 28.673 28.738 0.005 0.000 0.907 32 Q HN 0.406 nan 8.270 nan 0.000 0.433 33 E N 1.124 121.119 120.200 -0.341 0.000 2.072 33 E HA -0.205 4.144 4.350 -0.001 0.000 0.191 33 E C 1.335 177.818 176.600 -0.195 0.000 0.985 33 E CA 1.443 57.685 56.400 -0.263 0.000 0.801 33 E CB -0.133 29.289 29.700 -0.464 0.000 0.750 33 E HN 0.264 nan 8.360 nan 0.000 0.452 34 D N -1.259 118.963 120.400 -0.297 0.000 2.264 34 D HA -0.142 4.497 4.640 -0.001 0.000 0.208 34 D C 0.932 177.225 176.300 -0.011 0.000 0.966 34 D CA 0.797 54.685 54.000 -0.186 0.000 0.864 34 D CB -0.074 40.574 40.800 -0.254 0.000 0.933 34 D HN 0.291 nan 8.370 nan 0.000 0.499 35 W N 0.162 121.442 121.300 -0.034 0.000 2.905 35 W HA 0.343 5.002 4.660 -0.001 0.000 0.251 35 W C 1.719 178.234 176.519 -0.008 0.000 1.305 35 W CA 1.011 58.349 57.345 -0.011 0.000 1.465 35 W CB -0.528 28.935 29.460 0.004 0.000 1.122 35 W HN 0.201 nan 8.180 nan 0.000 0.659 36 G N 0.287 109.187 108.800 0.167 0.000 2.141 36 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.242 36 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.242 36 G C 0.170 175.129 174.900 0.099 0.000 0.982 36 G CA -0.134 45.026 45.100 0.100 0.000 0.662 36 G HN 0.190 nan 8.290 nan 0.000 0.527 37 L N 0.828 122.136 121.223 0.143 0.000 2.719 37 L HA 0.525 4.864 4.340 -0.001 0.000 0.236 37 L C 2.127 179.051 176.870 0.089 0.000 1.285 37 L CA 0.030 54.947 54.840 0.128 0.000 1.222 37 L CB 0.146 42.337 42.059 0.221 0.000 1.493 37 L HN 0.251 nan 8.230 nan 0.000 0.415 38 A N 1.351 124.205 122.820 0.056 0.000 1.917 38 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 38 A C 2.308 179.927 177.584 0.057 0.000 1.182 38 A CA 1.667 53.735 52.037 0.051 0.000 0.633 38 A CB -0.148 18.873 19.000 0.035 0.000 0.819 38 A HN 0.582 nan 8.150 nan 0.000 0.448 39 K N -1.218 119.204 120.400 0.037 0.000 2.148 39 K HA -0.043 4.276 4.320 -0.001 0.000 0.204 39 K C 2.116 178.752 176.600 0.059 0.000 1.050 39 K CA 1.453 57.757 56.287 0.028 0.000 0.942 39 K CB -0.250 32.246 32.500 -0.006 0.000 0.724 39 K HN 0.651 nan 8.250 nan 0.000 0.446 40 M N 0.675 120.328 119.600 0.088 0.000 2.200 40 M HA -0.075 4.404 4.480 -0.001 0.000 0.265 40 M C 2.154 178.547 176.300 0.155 0.000 1.066 40 M CA 1.331 56.724 55.300 0.155 0.000 1.127 40 M CB -0.028 32.703 32.600 0.218 0.000 1.379 40 M HN 0.151 nan 8.290 nan 0.000 0.420 41 A N 0.937 123.843 122.820 0.143 0.000 1.902 41 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 41 A C 2.040 179.738 177.584 0.190 0.000 1.181 41 A CA 1.949 54.109 52.037 0.206 0.000 0.623 41 A CB -0.601 18.504 19.000 0.176 0.000 0.818 41 A HN 0.592 nan 8.150 nan 0.000 0.443 42 K N -0.553 119.894 120.400 0.078 0.000 2.147 42 K HA -0.166 4.153 4.320 -0.001 0.000 0.205 42 K C 2.111 178.644 176.600 -0.112 0.000 1.049 42 K CA 1.515 57.768 56.287 -0.057 0.000 0.936 42 K CB -0.082 32.396 32.500 -0.037 0.000 0.722 42 K HN 0.307 nan 8.250 nan 0.000 0.446 43 K N 1.114 121.489 120.400 -0.040 0.000 2.057 43 K HA -0.018 4.301 4.320 -0.001 0.000 0.206 43 K C 1.997 178.518 176.600 -0.133 0.000 1.050 43 K CA 1.543 57.780 56.287 -0.084 0.000 0.935 43 K CB -0.286 32.230 32.500 0.026 0.000 0.715 43 K HN -0.089 nan 8.250 nan 0.000 0.439 44 S N 0.297 115.980 115.700 -0.029 0.000 2.368 44 S HA -0.095 4.375 4.470 -0.001 0.000 0.225 44 S C 1.950 176.448 174.600 -0.170 0.000 1.030 44 S CA 1.191 59.388 58.200 -0.004 0.000 0.999 44 S CB -0.250 63.067 63.200 0.195 0.000 0.844 44 S HN 0.316 nan 8.310 nan 0.000 0.459 45 R N 0.849 121.128 120.500 -0.367 0.000 2.081 45 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 45 R C 2.274 178.372 176.300 -0.336 0.000 1.131 45 R CA 1.462 57.158 56.100 -0.675 0.000 0.960 45 R CB -0.165 29.421 30.300 -1.190 0.000 0.856 45 R HN 0.488 nan 8.270 nan 0.000 0.436 46 E N 0.059 120.084 120.200 -0.291 0.000 2.051 46 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 46 E C 1.900 178.344 176.600 -0.259 0.000 0.991 46 E CA 1.523 57.786 56.400 -0.229 0.000 0.799 46 E CB 0.015 29.584 29.700 -0.219 0.000 0.748 46 E HN 0.425 nan 8.360 nan 0.000 0.449 47 E N 0.317 120.275 120.200 -0.404 0.000 2.110 47 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 47 E C 2.138 178.445 176.600 -0.489 0.000 0.988 47 E CA 1.010 57.024 56.400 -0.644 0.000 0.804 47 E CB -0.102 28.872 29.700 -1.209 0.000 0.745 47 E HN 0.033 nan 8.360 nan 0.000 0.458 48 S N 0.612 116.165 115.700 -0.245 0.000 2.368 48 S HA -0.112 4.357 4.470 -0.001 0.000 0.225 48 S C 1.948 176.605 174.600 0.095 0.000 1.030 48 S CA 0.793 59.068 58.200 0.125 0.000 0.999 48 S CB -0.133 63.310 63.200 0.405 0.000 0.844 48 S HN 0.191 nan 8.310 nan 0.000 0.459 49 I N 0.976 121.571 120.570 0.041 0.000 2.614 49 I HA -0.086 4.083 4.170 -0.001 0.000 0.258 49 I C 2.535 178.607 176.117 -0.076 0.000 1.189 49 I CA 0.984 62.289 61.300 0.009 0.000 1.462 49 I CB -0.310 37.695 38.000 0.009 0.000 1.092 49 I HN 0.410 nan 8.210 nan 0.000 0.442 50 E N 0.647 120.767 120.200 -0.134 0.000 2.047 50 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 50 E C 2.052 178.430 176.600 -0.369 0.000 0.987 50 E CA 0.863 57.125 56.400 -0.230 0.000 0.799 50 E CB 0.109 29.702 29.700 -0.179 0.000 0.752 50 E HN 0.347 nan 8.360 nan 0.000 0.449 51 E N 0.392 120.487 120.200 -0.175 0.000 2.110 51 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 51 E C 2.010 178.613 176.600 0.004 0.000 0.988 51 E CA 0.974 57.357 56.400 -0.028 0.000 0.804 51 E CB -0.202 29.622 29.700 0.207 0.000 0.745 51 E HN 0.367 nan 8.360 nan 0.000 0.458 52 M N -0.089 119.506 119.600 -0.008 0.000 2.108 52 M HA -0.115 4.364 4.480 -0.001 0.000 0.261 52 M C 2.325 178.617 176.300 -0.013 0.000 1.066 52 M CA 1.797 57.097 55.300 0.000 0.000 1.107 52 M CB -0.559 32.030 32.600 -0.018 0.000 1.356 52 M HN 0.153 nan 8.290 nan 0.000 0.406 53 G N -0.914 107.846 108.800 -0.067 0.000 2.418 53 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 53 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 53 G C 1.087 176.008 174.900 0.035 0.000 1.158 53 G CA 0.998 46.069 45.100 -0.048 0.000 0.771 53 G HN 0.540 nan 8.290 nan 0.000 0.545 54 H N 0.490 119.567 119.070 0.011 0.000 2.321 54 H HA 0.012 4.567 4.556 -0.001 0.000 0.300 54 H C 3.028 178.353 175.328 -0.004 0.000 1.087 54 H CA 0.654 56.699 56.048 -0.006 0.000 1.319 54 H CB 0.078 29.857 29.762 0.028 0.000 1.379 54 H HN 0.429 nan 8.280 nan 0.000 0.501 55 A N 1.036 123.951 122.820 0.158 0.000 1.883 55 A HA -0.284 4.036 4.320 -0.001 0.000 0.217 55 A C 2.031 179.649 177.584 0.056 0.000 1.186 55 A CA 2.153 54.249 52.037 0.099 0.000 0.624 55 A CB -0.620 18.432 19.000 0.087 0.000 0.822 55 A HN 0.480 nan 8.150 nan 0.000 0.444 56 D N -0.619 119.805 120.400 0.039 0.000 2.104 56 D HA -0.209 4.430 4.640 -0.001 0.000 0.194 56 D C 1.962 178.268 176.300 0.010 0.000 0.994 56 D CA 1.835 55.846 54.000 0.018 0.000 0.830 56 D CB -0.193 40.610 40.800 0.005 0.000 0.959 56 D HN 0.495 nan 8.370 nan 0.000 0.452 57 K N -0.063 120.343 120.400 0.011 0.000 2.063 57 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 57 K C 2.296 178.874 176.600 -0.036 0.000 1.048 57 K CA 1.296 57.573 56.287 -0.017 0.000 0.928 57 K CB -0.236 32.255 32.500 -0.015 0.000 0.713 57 K HN 0.266 nan 8.250 nan 0.000 0.442 58 I N 0.826 121.378 120.570 -0.029 0.000 2.315 58 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 58 I C 2.192 178.311 176.117 0.003 0.000 1.117 58 I CA 0.930 62.206 61.300 -0.040 0.000 1.404 58 I CB -0.127 37.858 38.000 -0.026 0.000 1.071 58 I HN 0.193 nan 8.210 nan 0.000 0.419 59 I N 0.791 121.373 120.570 0.020 0.000 2.286 59 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 59 I C 2.777 178.911 176.117 0.029 0.000 1.115 59 I CA 1.252 62.571 61.300 0.031 0.000 1.392 59 I CB -0.422 37.597 38.000 0.031 0.000 1.065 59 I HN 0.171 nan 8.210 nan 0.000 0.418 60 A N 0.747 123.577 122.820 0.018 0.000 1.930 60 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 60 A C 2.331 179.947 177.584 0.053 0.000 1.175 60 A CA 1.719 53.770 52.037 0.023 0.000 0.627 60 A CB -0.468 18.529 19.000 -0.006 0.000 0.815 60 A HN 0.275 nan 8.150 nan 0.000 0.443 61 R N 0.251 120.772 120.500 0.036 0.000 2.092 61 R HA 0.036 4.375 4.340 -0.001 0.000 0.231 61 R C 1.715 178.087 176.300 0.120 0.000 1.119 61 R CA 1.557 57.706 56.100 0.083 0.000 0.970 61 R CB -0.741 29.565 30.300 0.011 0.000 0.864 61 R HN 0.560 nan 8.270 nan 0.000 0.440 62 I N 0.027 120.638 120.570 0.068 0.000 2.179 62 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 62 I C 1.993 178.124 176.117 0.022 0.000 1.088 62 I CA 1.230 62.560 61.300 0.050 0.000 1.357 62 I CB -0.226 37.800 38.000 0.045 0.000 1.051 62 I HN 0.171 nan 8.210 nan 0.000 0.409 63 L N -0.395 120.848 121.223 0.034 0.000 2.046 63 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 63 L C 2.584 179.479 176.870 0.042 0.000 1.077 63 L CA 1.294 56.139 54.840 0.009 0.000 0.747 63 L CB -0.627 41.451 42.059 0.032 0.000 0.896 63 L HN 0.224 nan 8.230 nan 0.000 0.432 64 F N 0.860 120.788 119.950 -0.037 0.000 2.134 64 F HA -0.192 4.335 4.527 -0.001 0.000 0.299 64 F C 1.933 177.716 175.800 -0.029 0.000 1.097 64 F CA 1.409 59.391 58.000 -0.030 0.000 1.264 64 F CB -0.231 38.754 39.000 -0.025 0.000 1.001 64 F HN -0.102 nan 8.300 nan 0.000 0.479 65 L N 0.494 121.613 121.223 -0.172 0.000 2.675 65 L HA -0.005 4.334 4.340 -0.001 0.000 0.239 65 L C 0.474 177.226 176.870 -0.197 0.000 1.151 65 L CA 0.667 55.359 54.840 -0.245 0.000 0.905 65 L CB -1.010 41.015 42.059 -0.058 0.000 1.057 65 L HN 0.238 nan 8.230 nan 0.000 0.435 66 E N -0.650 119.434 120.200 -0.195 0.000 2.791 66 E HA -0.180 4.169 4.350 -0.001 0.000 0.271 66 E C 0.758 177.211 176.600 -0.245 0.000 1.044 66 E CA 0.283 56.566 56.400 -0.195 0.000 0.814 66 E CB -1.397 28.202 29.700 -0.169 0.000 1.400 66 E HN 0.663 nan 8.360 nan 0.000 0.423 67 G N -0.660 108.011 108.800 -0.215 0.000 2.557 67 G HA2 0.469 4.428 3.960 -0.001 0.000 0.302 67 G HA3 0.469 4.428 3.960 -0.001 0.000 0.302 67 G C -0.618 174.044 174.900 -0.396 0.000 1.311 67 G CA -0.556 44.415 45.100 -0.215 0.000 1.030 67 G HN 0.208 nan 8.290 nan 0.000 0.509 68 H N 0.854 119.936 119.070 0.021 0.000 2.587 68 H HA 0.301 4.857 4.556 -0.001 0.000 0.325 68 H C -2.103 173.241 175.328 0.027 0.000 1.012 68 H CA -1.154 54.907 56.048 0.020 0.000 1.213 68 H CB 1.914 31.684 29.762 0.013 0.000 1.431 68 H HN 0.307 nan 8.280 nan 0.000 0.492 69 P HA -0.016 nan 4.420 nan 0.000 0.271 69 P C -0.080 177.271 177.300 0.086 0.000 1.220 69 P CA -0.201 62.950 63.100 0.085 0.000 0.768 69 P CB 0.984 32.722 31.700 0.063 0.000 0.848 70 N N 3.638 122.381 118.700 0.073 0.000 2.564 70 N HA 0.192 4.931 4.740 -0.001 0.000 0.248 70 N C 0.048 175.587 175.510 0.048 0.000 0.986 70 N CA -0.536 52.548 53.050 0.057 0.000 0.921 70 N CB 0.140 38.658 38.487 0.052 0.000 1.136 70 N HN 0.257 nan 8.380 nan 0.000 0.509 71 L N 1.984 123.231 121.223 0.039 0.000 2.928 71 L HA 0.306 4.645 4.340 -0.001 0.000 0.246 71 L C 1.356 178.240 176.870 0.023 0.000 1.239 71 L CA -0.175 54.685 54.840 0.034 0.000 1.035 71 L CB 0.258 42.334 42.059 0.029 0.000 1.360 71 L HN 0.420 nan 8.230 nan 0.000 0.529 72 Q N 1.665 121.478 119.800 0.021 0.000 2.230 72 Q HA 0.047 4.386 4.340 -0.001 0.000 0.202 72 Q C 0.121 176.128 176.000 0.012 0.000 0.963 72 Q CA 1.390 57.201 55.803 0.013 0.000 0.866 72 Q CB 0.421 29.165 28.738 0.010 0.000 0.931 72 Q HN 0.433 nan 8.270 nan 0.000 0.452 73 K N -0.639 119.771 120.400 0.017 0.000 2.480 73 K HA 0.522 4.841 4.320 -0.001 0.000 0.258 73 K C -1.213 175.399 176.600 0.021 0.000 0.990 73 K CA -0.787 55.509 56.287 0.015 0.000 0.857 73 K CB 1.951 34.459 32.500 0.012 0.000 1.384 73 K HN -0.043 nan 8.250 nan 0.000 0.446 74 L N 0.793 122.026 121.223 0.017 0.000 2.323 74 L HA 0.436 4.775 4.340 -0.001 0.000 0.265 74 L C -0.283 176.596 176.870 0.015 0.000 1.012 74 L CA -1.220 53.632 54.840 0.020 0.000 0.820 74 L CB 1.651 43.718 42.059 0.014 0.000 1.334 74 L HN 0.548 nan 8.230 nan 0.000 0.427 75 D N 0.776 121.186 120.400 0.017 0.000 2.398 75 D HA 0.230 4.869 4.640 -0.001 0.000 0.247 75 D C -2.244 174.058 176.300 0.002 0.000 1.227 75 D CA -0.981 53.025 54.000 0.011 0.000 0.980 75 D CB 0.402 41.209 40.800 0.013 0.000 1.106 75 D HN 0.225 nan 8.370 nan 0.000 0.493 76 P HA 0.058 nan 4.420 nan 0.000 0.264 76 P C -0.290 177.003 177.300 -0.012 0.000 1.193 76 P CA 0.215 63.313 63.100 -0.004 0.000 0.763 76 P CB 0.445 32.145 31.700 -0.001 0.000 0.810 77 L N 4.433 125.646 121.223 -0.017 0.000 2.436 77 L HA 0.317 4.656 4.340 -0.001 0.000 0.265 77 L C 1.085 177.939 176.870 -0.027 0.000 1.168 77 L CA -0.058 54.760 54.840 -0.036 0.000 0.815 77 L CB 0.488 42.524 42.059 -0.038 0.000 1.109 77 L HN 0.268 nan 8.230 nan 0.000 0.462 78 R N 3.229 123.703 120.500 -0.043 0.000 2.415 78 R HA 0.413 4.753 4.340 -0.001 0.000 0.292 78 R C -1.233 175.095 176.300 0.047 0.000 1.295 78 R CA -0.528 55.575 56.100 0.005 0.000 1.137 78 R CB 0.825 31.132 30.300 0.011 0.000 1.135 78 R HN 0.354 nan 8.270 nan 0.000 0.560 79 I N 2.434 123.053 120.570 0.081 0.000 2.297 79 I HA 0.229 4.398 4.170 -0.001 0.000 0.291 79 I C 1.208 177.482 176.117 0.261 0.000 1.033 79 I CA -0.488 60.932 61.300 0.199 0.000 1.253 79 I CB 0.662 38.726 38.000 0.107 0.000 1.396 79 I HN 0.537 nan 8.210 nan 0.000 0.476 80 G N 4.955 113.982 108.800 0.379 0.000 2.544 80 G HA2 0.202 4.161 3.960 -0.001 0.000 0.242 80 G HA3 0.202 4.161 3.960 -0.001 0.000 0.242 80 G C 0.407 175.445 174.900 0.230 0.000 1.247 80 G CA -0.317 44.887 45.100 0.172 0.000 0.840 80 G HN 0.728 nan 8.290 nan 0.000 0.578 81 E N 0.151 120.448 120.200 0.162 0.000 2.476 81 E HA 0.265 4.614 4.350 -0.001 0.000 0.196 81 E C 0.914 177.562 176.600 0.081 0.000 1.029 81 E CA 0.051 56.574 56.400 0.205 0.000 0.896 81 E CB 0.776 30.538 29.700 0.105 0.000 1.012 81 E HN 0.557 nan 8.360 nan 0.000 0.475 82 G N 0.567 109.344 108.800 -0.038 0.000 2.623 82 G HA2 0.219 4.178 3.960 -0.001 0.000 0.290 82 G HA3 0.219 4.178 3.960 -0.001 0.000 0.290 82 G C -2.649 172.078 174.900 -0.288 0.000 1.437 82 G CA -1.063 43.748 45.100 -0.483 0.000 0.798 82 G HN -0.308 nan 8.290 nan 0.000 0.488 83 P HA -0.172 nan 4.420 nan 0.000 0.213 83 P C 1.875 179.109 177.300 -0.109 0.000 1.176 83 P CA 1.421 64.539 63.100 0.029 0.000 0.919 83 P CB 0.188 32.002 31.700 0.190 0.000 0.791 84 R N -0.245 120.042 120.500 -0.354 0.000 2.096 84 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 84 R C 2.060 178.130 176.300 -0.383 0.000 1.127 84 R CA 1.577 57.239 56.100 -0.730 0.000 0.968 84 R CB -0.391 29.254 30.300 -1.093 0.000 0.861 84 R HN 0.082 nan 8.270 nan 0.000 0.440 85 E N -0.507 119.552 120.200 -0.235 0.000 2.110 85 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 85 E C 1.952 178.486 176.600 -0.109 0.000 0.988 85 E CA 2.026 58.344 56.400 -0.136 0.000 0.804 85 E CB -0.320 29.339 29.700 -0.068 0.000 0.745 85 E HN 0.555 nan 8.360 nan 0.000 0.458 86 T N -0.964 113.498 114.554 -0.154 0.000 2.788 86 T HA -0.102 4.247 4.350 -0.001 0.000 0.268 86 T C 1.948 176.556 174.700 -0.152 0.000 1.044 86 T CA 0.872 62.760 62.100 -0.353 0.000 1.139 86 T CB -0.390 68.094 68.868 -0.640 0.000 0.867 86 T HN 0.069 nan 8.240 nan 0.000 0.454 87 L N 0.456 121.608 121.223 -0.118 0.000 2.056 87 L HA -0.031 4.308 4.340 -0.001 0.000 0.207 87 L C 3.238 180.075 176.870 -0.055 0.000 1.078 87 L CA 1.331 56.132 54.840 -0.065 0.000 0.749 87 L CB -0.531 41.433 42.059 -0.160 0.000 0.901 87 L HN 0.218 nan 8.230 nan 0.000 0.433 88 E N -0.249 119.894 120.200 -0.095 0.000 2.051 88 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 88 E C 2.353 178.948 176.600 -0.008 0.000 0.991 88 E CA 1.488 57.851 56.400 -0.061 0.000 0.799 88 E CB -0.492 29.159 29.700 -0.082 0.000 0.748 88 E HN 0.526 nan 8.360 nan 0.000 0.449 89 C N 1.505 120.818 119.300 0.022 0.000 2.429 89 C HA -0.114 4.345 4.460 -0.001 0.000 0.277 89 C C 2.263 177.288 174.990 0.059 0.000 1.262 89 C CA 0.545 59.603 59.018 0.068 0.000 1.733 89 C CB -0.771 27.064 27.740 0.158 0.000 2.010 89 C HN 0.404 nan 8.230 nan 0.000 0.483 90 D N 0.563 121.019 120.400 0.094 0.000 2.117 90 D HA -0.104 4.535 4.640 -0.001 0.000 0.198 90 D C 1.930 178.251 176.300 0.035 0.000 0.982 90 D CA 0.917 54.950 54.000 0.055 0.000 0.828 90 D CB -0.545 40.379 40.800 0.207 0.000 0.967 90 D HN 0.347 nan 8.370 nan 0.000 0.464 91 L N 1.076 122.306 121.223 0.011 0.000 2.083 91 L HA -0.068 4.272 4.340 -0.001 0.000 0.209 91 L C 2.135 178.916 176.870 -0.149 0.000 1.083 91 L CA 1.640 56.426 54.840 -0.090 0.000 0.752 91 L CB -0.695 41.309 42.059 -0.092 0.000 0.899 91 L HN -0.049 nan 8.230 nan 0.000 0.433 92 A N -0.528 122.274 122.820 -0.030 0.000 1.902 92 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 92 A C 2.331 179.928 177.584 0.022 0.000 1.181 92 A CA 1.527 53.584 52.037 0.033 0.000 0.623 92 A CB -1.552 17.471 19.000 0.039 0.000 0.818 92 A HN 0.524 nan 8.150 nan 0.000 0.443 93 G N -0.650 108.145 108.800 -0.009 0.000 2.422 93 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.218 93 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.218 93 G C 1.377 176.281 174.900 0.006 0.000 1.140 93 G CA 0.869 45.960 45.100 -0.013 0.000 0.775 93 G HN 0.513 nan 8.290 nan 0.000 0.545 94 E N 0.571 120.773 120.200 0.003 0.000 2.072 94 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 94 E C 2.040 178.660 176.600 0.032 0.000 0.985 94 E CA 0.872 57.291 56.400 0.033 0.000 0.801 94 E CB -0.443 29.267 29.700 0.017 0.000 0.750 94 E HN 0.671 nan 8.360 nan 0.000 0.452 95 H N 0.572 119.663 119.070 0.035 0.000 2.353 95 H HA -0.095 4.460 4.556 -0.001 0.000 0.300 95 H C 1.720 177.032 175.328 -0.027 0.000 1.090 95 H CA 1.028 57.083 56.048 0.011 0.000 1.327 95 H CB 0.256 30.026 29.762 0.015 0.000 1.383 95 H HN 0.072 nan 8.280 nan 0.000 0.508 96 D N 0.357 120.809 120.400 0.087 0.000 2.117 96 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 96 D C 2.305 178.549 176.300 -0.094 0.000 0.987 96 D CA 1.115 55.117 54.000 0.004 0.000 0.829 96 D CB -0.425 40.373 40.800 -0.002 0.000 0.961 96 D HN 0.400 nan 8.370 nan 0.000 0.460 97 A N 0.776 123.503 122.820 -0.155 0.000 1.877 97 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 97 A C 2.409 179.613 177.584 -0.634 0.000 1.186 97 A CA 0.942 52.699 52.037 -0.468 0.000 0.620 97 A CB -0.883 17.903 19.000 -0.356 0.000 0.822 97 A HN 0.199 nan 8.150 nan 0.000 0.443 98 L N -0.584 120.510 121.223 -0.215 0.000 2.042 98 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 98 L C 2.668 179.516 176.870 -0.036 0.000 1.076 98 L CA 2.042 56.863 54.840 -0.033 0.000 0.749 98 L CB -0.396 41.722 42.059 0.099 0.000 0.893 98 L HN 0.510 nan 8.230 nan 0.000 0.432 99 K N 0.277 120.649 120.400 -0.046 0.000 2.009 99 K HA -0.263 4.056 4.320 -0.001 0.000 0.210 99 K C 2.163 178.737 176.600 -0.044 0.000 1.049 99 K CA 1.784 58.053 56.287 -0.028 0.000 0.929 99 K CB -0.210 32.278 32.500 -0.019 0.000 0.714 99 K HN 0.100 nan 8.250 nan 0.000 0.440 100 L N 0.586 121.752 121.223 -0.095 0.000 2.046 100 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 100 L C 1.964 178.826 176.870 -0.013 0.000 1.077 100 L CA 1.685 56.498 54.840 -0.045 0.000 0.747 100 L CB -0.655 41.364 42.059 -0.066 0.000 0.896 100 L HN 0.225 nan 8.230 nan 0.000 0.432 101 Y N 0.184 120.462 120.300 -0.036 0.000 2.242 101 Y HA -0.074 4.475 4.550 -0.001 0.000 0.291 101 Y C 2.735 178.498 175.900 -0.228 0.000 1.137 101 Y CA 1.073 59.110 58.100 -0.106 0.000 1.181 101 Y CB -0.856 37.666 38.460 0.102 0.000 0.989 101 Y HN 0.209 nan 8.280 nan 0.000 0.527 102 R N 0.042 120.561 120.500 0.032 0.000 2.120 102 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 102 R C 2.158 178.375 176.300 -0.137 0.000 1.123 102 R CA 1.416 57.496 56.100 -0.034 0.000 0.975 102 R CB -0.227 30.074 30.300 0.002 0.000 0.866 102 R HN 0.442 nan 8.270 nan 0.000 0.446 103 E N 0.583 120.681 120.200 -0.171 0.000 2.028 103 E HA -0.142 4.207 4.350 -0.001 0.000 0.190 103 E C 2.020 178.252 176.600 -0.613 0.000 0.984 103 E CA 0.991 57.261 56.400 -0.216 0.000 0.800 103 E CB -0.018 29.649 29.700 -0.055 0.000 0.758 103 E HN 0.331 nan 8.360 nan 0.000 0.448 104 A N 1.997 124.181 122.820 -1.060 0.000 1.883 104 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 104 A C 2.201 179.131 177.584 -1.090 0.000 1.186 104 A CA 1.569 52.469 52.037 -1.894 0.000 0.624 104 A CB -0.655 17.141 19.000 -2.006 0.000 0.822 104 A HN 0.146 nan 8.150 nan 0.000 0.444 105 R N 0.099 120.138 120.500 -0.768 0.000 2.083 105 R HA -0.189 4.150 4.340 -0.001 0.000 0.237 105 R C 1.424 177.614 176.300 -0.184 0.000 1.137 105 R CA 2.252 58.178 56.100 -0.291 0.000 0.951 105 R CB -0.865 29.373 30.300 -0.104 0.000 0.851 105 R HN 0.495 nan 8.270 nan 0.000 0.434 106 D N -0.453 119.838 120.400 -0.182 0.000 2.123 106 D HA -0.202 4.437 4.640 -0.001 0.000 0.196 106 D C 1.732 177.982 176.300 -0.084 0.000 0.992 106 D CA 1.223 55.164 54.000 -0.098 0.000 0.833 106 D CB -0.513 40.251 40.800 -0.060 0.000 0.954 106 D HN 0.298 nan 8.370 nan 0.000 0.455 107 Y N 1.103 121.270 120.300 -0.221 0.000 2.181 107 Y HA -0.233 4.316 4.550 -0.002 0.000 0.288 107 Y C 2.420 178.288 175.900 -0.053 0.000 1.146 107 Y CA 0.957 58.992 58.100 -0.107 0.000 1.164 107 Y CB -0.434 37.988 38.460 -0.064 0.000 0.982 107 Y HN 0.002 nan 8.280 nan 0.000 0.515 108 C N 0.054 119.280 119.300 -0.125 0.000 2.429 108 C HA -0.150 4.309 4.460 -0.001 0.000 0.277 108 C C 3.048 177.961 174.990 -0.128 0.000 1.262 108 C CA 1.141 60.113 59.018 -0.077 0.000 1.733 108 C CB -1.751 26.039 27.740 0.084 0.000 2.010 108 C HN 0.733 nan 8.230 nan 0.000 0.483 109 A N 0.409 123.164 122.820 -0.107 0.000 1.858 109 A HA -0.249 4.070 4.320 -0.001 0.000 0.216 109 A C 2.132 179.642 177.584 -0.124 0.000 1.190 109 A CA 1.984 53.969 52.037 -0.086 0.000 0.617 109 A CB -0.791 18.173 19.000 -0.060 0.000 0.827 109 A HN 0.722 nan 8.150 nan 0.000 0.443 110 E N -0.331 119.765 120.200 -0.174 0.000 2.085 110 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 110 E C 1.568 178.034 176.600 -0.224 0.000 0.994 110 E CA 1.661 57.953 56.400 -0.180 0.000 0.801 110 E CB -0.149 29.444 29.700 -0.180 0.000 0.743 110 E HN 0.279 nan 8.360 nan 0.000 0.453 111 V N -0.011 119.681 119.914 -0.371 0.000 3.380 111 V HA 0.041 4.160 4.120 -0.001 0.000 0.268 111 V C 1.487 177.497 176.094 -0.140 0.000 1.168 111 V CA 1.071 63.198 62.300 -0.289 0.000 1.156 111 V CB -0.033 31.529 31.823 -0.435 0.000 0.785 111 V HN 0.656 nan 8.190 nan 0.000 0.487 112 G N 0.896 109.627 108.800 -0.115 0.000 2.143 112 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.249 112 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.249 112 G C 0.153 175.036 174.900 -0.028 0.000 0.981 112 G CA 0.294 45.359 45.100 -0.057 0.000 0.665 112 G HN 0.525 nan 8.290 nan 0.000 0.528 113 D N 1.268 121.653 120.400 -0.024 0.000 2.470 113 D HA 0.297 4.936 4.640 -0.001 0.000 0.226 113 D C 1.969 178.285 176.300 0.028 0.000 1.196 113 D CA -0.721 53.292 54.000 0.021 0.000 0.979 113 D CB -0.231 40.602 40.800 0.056 0.000 1.059 113 D HN 0.114 nan 8.370 nan 0.000 0.515 114 I N 2.858 123.439 120.570 0.019 0.000 2.127 114 I HA -0.272 3.897 4.170 -0.001 0.000 0.241 114 I C 2.400 178.527 176.117 0.016 0.000 1.075 114 I CA 0.761 62.069 61.300 0.013 0.000 1.334 114 I CB -1.064 36.940 38.000 0.007 0.000 1.040 114 I HN 0.255 nan 8.210 nan 0.000 0.405 115 V N 0.678 120.604 119.914 0.021 0.000 2.295 115 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 115 V C 2.631 178.722 176.094 -0.004 0.000 1.049 115 V CA 2.090 64.393 62.300 0.004 0.000 1.024 115 V CB -0.886 30.944 31.823 0.012 0.000 0.648 115 V HN 0.366 nan 8.190 nan 0.000 0.447 116 S N -0.788 114.932 115.700 0.033 0.000 2.399 116 S HA -0.229 4.240 4.470 -0.001 0.000 0.231 116 S C 2.007 176.655 174.600 0.079 0.000 1.022 116 S CA 1.664 59.882 58.200 0.030 0.000 0.983 116 S CB -0.302 62.975 63.200 0.128 0.000 0.803 116 S HN 0.599 nan 8.310 nan 0.000 0.480 117 K N 1.510 121.973 120.400 0.105 0.000 2.026 117 K HA -0.118 4.202 4.320 -0.001 0.000 0.208 117 K C 1.532 178.178 176.600 0.077 0.000 1.048 117 K CA 1.415 57.779 56.287 0.129 0.000 0.929 117 K CB -0.203 32.329 32.500 0.054 0.000 0.713 117 K HN 0.193 nan 8.250 nan 0.000 0.439 118 N N 1.131 119.837 118.700 0.009 0.000 2.289 118 N HA -0.125 4.614 4.740 -0.001 0.000 0.184 118 N C 1.860 177.322 175.510 -0.079 0.000 1.016 118 N CA 0.987 54.022 53.050 -0.026 0.000 0.872 118 N CB -0.164 38.302 38.487 -0.034 0.000 0.973 118 N HN 0.305 nan 8.380 nan 0.000 0.433 119 I N -0.118 120.363 120.570 -0.147 0.000 2.226 119 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 119 I C 1.477 177.377 176.117 -0.362 0.000 1.100 119 I CA 1.025 62.150 61.300 -0.290 0.000 1.374 119 I CB -0.226 37.524 38.000 -0.416 0.000 1.057 119 I HN -0.049 nan 8.210 nan 0.000 0.413 120 F N 1.081 120.933 119.950 -0.164 0.000 2.293 120 F HA -0.123 4.403 4.527 -0.001 0.000 0.300 120 F C 2.492 178.193 175.800 -0.166 0.000 1.086 120 F CA 1.060 58.931 58.000 -0.216 0.000 1.375 120 F CB -0.468 38.445 39.000 -0.145 0.000 1.045 120 F HN 0.081 nan 8.300 nan 0.000 0.516 121 E N -0.885 119.343 120.200 0.046 0.000 2.152 121 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 121 E C 2.354 178.932 176.600 -0.037 0.000 0.983 121 E CA 1.200 57.609 56.400 0.015 0.000 0.818 121 E CB -0.308 29.397 29.700 0.009 0.000 0.758 121 E HN 0.274 nan 8.360 nan 0.000 0.467 122 S N 0.902 116.548 115.700 -0.091 0.000 2.368 122 S HA -0.081 4.388 4.470 -0.001 0.000 0.224 122 S C 2.089 176.582 174.600 -0.179 0.000 1.029 122 S CA 0.605 58.733 58.200 -0.120 0.000 0.988 122 S CB -0.116 63.000 63.200 -0.140 0.000 0.838 122 S HN 0.143 nan 8.310 nan 0.000 0.462 123 L N 0.889 121.939 121.223 -0.288 0.000 2.046 123 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 123 L C 2.453 179.239 176.870 -0.140 0.000 1.077 123 L CA 1.287 55.877 54.840 -0.415 0.000 0.747 123 L CB -0.557 41.030 42.059 -0.787 0.000 0.896 123 L HN 0.358 nan 8.230 nan 0.000 0.432 124 I N -0.471 120.088 120.570 -0.018 0.000 2.208 124 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 124 I C 2.510 178.662 176.117 0.058 0.000 1.097 124 I CA 1.659 63.031 61.300 0.121 0.000 1.363 124 I CB -0.504 37.566 38.000 0.117 0.000 1.051 124 I HN 0.294 nan 8.210 nan 0.000 0.413 125 T N 0.037 114.593 114.554 0.003 0.000 2.708 125 T HA -0.180 4.169 4.350 -0.001 0.000 0.266 125 T C 1.512 176.193 174.700 -0.031 0.000 1.037 125 T CA 1.577 63.673 62.100 -0.006 0.000 1.146 125 T CB -0.314 68.543 68.868 -0.019 0.000 0.865 125 T HN 0.321 nan 8.240 nan 0.000 0.435 126 D N 0.806 121.163 120.400 -0.072 0.000 2.117 126 D HA -0.065 4.574 4.640 -0.001 0.000 0.197 126 D C 2.256 178.416 176.300 -0.233 0.000 0.987 126 D CA 0.994 54.909 54.000 -0.141 0.000 0.829 126 D CB -0.286 40.459 40.800 -0.091 0.000 0.961 126 D HN 0.293 nan 8.370 nan 0.000 0.460 127 E N 0.859 121.022 120.200 -0.062 0.000 2.110 127 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 127 E C 1.882 178.527 176.600 0.076 0.000 0.988 127 E CA 0.684 57.113 56.400 0.049 0.000 0.804 127 E CB -0.033 29.803 29.700 0.227 0.000 0.745 127 E HN 0.357 nan 8.360 nan 0.000 0.458 128 E N -0.821 119.419 120.200 0.067 0.000 2.204 128 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 128 E C 1.994 178.646 176.600 0.087 0.000 0.989 128 E CA 0.760 57.213 56.400 0.088 0.000 0.824 128 E CB -0.131 29.615 29.700 0.076 0.000 0.756 128 E HN 0.359 nan 8.360 nan 0.000 0.477 129 G N 0.320 109.140 108.800 0.034 0.000 2.421 129 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.216 129 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.216 129 G C 1.120 176.130 174.900 0.183 0.000 1.171 129 G CA 0.882 46.017 45.100 0.059 0.000 0.775 129 G HN 0.359 nan 8.290 nan 0.000 0.543 130 H N -0.589 118.566 119.070 0.142 0.000 2.353 130 H HA -0.029 4.526 4.556 -0.002 0.000 0.300 130 H C 2.775 178.233 175.328 0.216 0.000 1.090 130 H CA 0.609 56.767 56.048 0.183 0.000 1.327 130 H CB 0.175 30.041 29.762 0.173 0.000 1.383 130 H HN 0.210 nan 8.280 nan 0.000 0.508 131 V N 1.049 121.124 119.914 0.268 0.000 2.287 131 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 131 V C 2.177 178.365 176.094 0.157 0.000 1.053 131 V CA 2.082 64.476 62.300 0.157 0.000 1.027 131 V CB -0.386 31.503 31.823 0.110 0.000 0.646 131 V HN 0.488 nan 8.190 nan 0.000 0.447 132 D N -0.323 120.182 120.400 0.174 0.000 2.104 132 D HA -0.251 4.388 4.640 -0.001 0.000 0.194 132 D C 1.975 178.379 176.300 0.173 0.000 0.994 132 D CA 1.700 55.792 54.000 0.152 0.000 0.830 132 D CB -0.262 40.626 40.800 0.148 0.000 0.959 132 D HN 0.384 nan 8.370 nan 0.000 0.452 133 F N 0.855 120.864 119.950 0.100 0.000 2.075 133 F HA -0.109 4.418 4.527 -0.001 0.000 0.297 133 F C 2.209 178.066 175.800 0.094 0.000 1.113 133 F CA 1.357 59.416 58.000 0.098 0.000 1.218 133 F CB -0.512 38.554 39.000 0.110 0.000 0.984 133 F HN -0.013 nan 8.300 nan 0.000 0.472 134 L N 0.146 121.395 121.223 0.043 0.000 2.042 134 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 134 L C 2.421 179.224 176.870 -0.111 0.000 1.076 134 L CA 1.814 56.610 54.840 -0.074 0.000 0.749 134 L CB -0.833 41.278 42.059 0.087 0.000 0.893 134 L HN 0.236 nan 8.230 nan 0.000 0.432 135 E N -0.637 119.541 120.200 -0.037 0.000 2.110 135 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 135 E C 2.114 178.682 176.600 -0.053 0.000 0.988 135 E CA 1.660 58.045 56.400 -0.025 0.000 0.804 135 E CB -0.120 29.595 29.700 0.025 0.000 0.745 135 E HN 0.433 nan 8.360 nan 0.000 0.458 136 T N 1.083 115.590 114.554 -0.078 0.000 2.821 136 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 136 T C 1.788 176.424 174.700 -0.107 0.000 1.046 136 T CA 0.861 62.917 62.100 -0.074 0.000 1.139 136 T CB -0.028 68.805 68.868 -0.058 0.000 0.871 136 T HN 0.046 nan 8.240 nan 0.000 0.454 137 Q N 0.428 120.087 119.800 -0.235 0.000 2.119 137 Q HA 0.123 4.462 4.340 -0.001 0.000 0.201 137 Q C 2.374 178.327 176.000 -0.077 0.000 0.972 137 Q CA 0.968 56.687 55.803 -0.140 0.000 0.847 137 Q CB -0.431 28.131 28.738 -0.294 0.000 0.903 137 Q HN 0.540 nan 8.270 nan 0.000 0.433 138 I N 0.202 120.696 120.570 -0.127 0.000 2.315 138 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 138 I C 2.520 178.604 176.117 -0.054 0.000 1.117 138 I CA 1.032 62.247 61.300 -0.142 0.000 1.404 138 I CB -0.246 37.673 38.000 -0.136 0.000 1.071 138 I HN 0.121 nan 8.210 nan 0.000 0.419 139 S N 1.066 116.750 115.700 -0.027 0.000 2.368 139 S HA -0.188 4.281 4.470 -0.001 0.000 0.225 139 S C 2.036 176.659 174.600 0.038 0.000 1.030 139 S CA 1.270 59.473 58.200 0.005 0.000 0.999 139 S CB -0.303 62.900 63.200 0.005 0.000 0.844 139 S HN 0.347 nan 8.310 nan 0.000 0.459 140 L N 0.483 121.743 121.223 0.061 0.000 2.141 140 L HA 0.090 4.429 4.340 -0.001 0.000 0.209 140 L C 1.986 178.955 176.870 0.165 0.000 1.094 140 L CA 1.743 56.655 54.840 0.120 0.000 0.763 140 L CB -1.016 41.147 42.059 0.172 0.000 0.908 140 L HN 0.501 nan 8.230 nan 0.000 0.437 141 Y N 0.408 120.659 120.300 -0.080 0.000 2.145 141 Y HA -0.235 4.314 4.550 -0.002 0.000 0.286 141 Y C 2.219 178.047 175.900 -0.119 0.000 1.145 141 Y CA 2.087 60.020 58.100 -0.279 0.000 1.148 141 Y CB -0.217 37.821 38.460 -0.704 0.000 0.981 141 Y HN 0.311 nan 8.280 nan 0.000 0.507 142 D N -0.371 120.127 120.400 0.163 0.000 2.144 142 D HA -0.155 4.484 4.640 -0.001 0.000 0.200 142 D C 2.238 178.564 176.300 0.043 0.000 0.978 142 D CA 1.255 55.319 54.000 0.106 0.000 0.833 142 D CB -0.374 40.462 40.800 0.060 0.000 0.961 142 D HN 0.382 nan 8.370 nan 0.000 0.470 143 R N 0.601 121.125 120.500 0.039 0.000 2.075 143 R HA -0.036 4.303 4.340 -0.001 0.000 0.232 143 R C 2.294 178.601 176.300 0.011 0.000 1.126 143 R CA 0.803 56.918 56.100 0.025 0.000 0.963 143 R CB -0.198 30.120 30.300 0.031 0.000 0.858 143 R HN 0.152 nan 8.270 nan 0.000 0.435 144 L N -0.230 121.000 121.223 0.011 0.000 2.131 144 L HA 0.186 4.525 4.340 -0.001 0.000 0.206 144 L C 0.994 177.831 176.870 -0.055 0.000 1.087 144 L CA 0.608 55.442 54.840 -0.010 0.000 0.767 144 L CB -0.419 41.654 42.059 0.022 0.000 0.917 144 L HN 0.584 nan 8.230 nan 0.000 0.441 145 G N -1.100 107.635 108.800 -0.108 0.000 2.675 145 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.686 145 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.686 145 G C -2.343 172.389 174.900 -0.279 0.000 1.215 145 G CA -0.589 44.434 45.100 -0.129 0.000 0.777 145 G HN -0.085 nan 8.290 nan 0.000 0.638 146 P HA -0.198 nan 4.420 nan 0.000 0.217 146 P C 1.965 179.163 177.300 -0.169 0.000 1.162 146 P CA 2.320 65.266 63.100 -0.256 0.000 0.901 146 P CB 0.022 31.702 31.700 -0.032 0.000 0.793 147 Q N -1.329 118.413 119.800 -0.097 0.000 2.079 147 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 147 Q C 2.476 178.437 176.000 -0.065 0.000 0.974 147 Q CA 1.627 57.392 55.803 -0.063 0.000 0.840 147 Q CB -1.092 27.618 28.738 -0.046 0.000 0.898 147 Q HN 0.291 nan 8.270 nan 0.000 0.430 148 G N 0.503 109.259 108.800 -0.074 0.000 2.418 148 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.217 148 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.217 148 G C 1.193 176.050 174.900 -0.072 0.000 1.158 148 G CA 0.452 45.513 45.100 -0.064 0.000 0.771 148 G HN 0.306 nan 8.290 nan 0.000 0.545 149 F N 2.236 122.027 119.950 -0.265 0.000 2.146 149 F HA 0.128 4.654 4.527 -0.001 0.000 0.298 149 F C 2.793 178.502 175.800 -0.152 0.000 1.096 149 F CA 1.285 59.125 58.000 -0.266 0.000 1.275 149 F CB -0.106 38.546 39.000 -0.579 0.000 1.008 149 F HN 0.221 nan 8.300 nan 0.000 0.480 150 A N 0.224 123.052 122.820 0.013 0.000 1.902 150 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 150 A C 2.074 179.617 177.584 -0.068 0.000 1.181 150 A CA 1.683 53.728 52.037 0.013 0.000 0.623 150 A CB -1.219 17.797 19.000 0.027 0.000 0.818 150 A HN 0.474 nan 8.150 nan 0.000 0.443 151 L N -0.571 120.605 121.223 -0.079 0.000 2.017 151 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 151 L C 2.235 179.039 176.870 -0.110 0.000 1.073 151 L CA 2.207 57.002 54.840 -0.075 0.000 0.745 151 L CB -0.760 41.261 42.059 -0.062 0.000 0.894 151 L HN 0.360 nan 8.230 nan 0.000 0.432 152 L N -0.170 120.948 121.223 -0.174 0.000 2.187 152 L HA -0.166 4.174 4.340 -0.001 0.000 0.213 152 L C 1.633 178.369 176.870 -0.222 0.000 1.100 152 L CA 1.765 56.482 54.840 -0.206 0.000 0.765 152 L CB -0.734 41.155 42.059 -0.284 0.000 0.904 152 L HN 0.442 nan 8.230 nan 0.000 0.437 153 N N -0.376 118.165 118.700 -0.265 0.000 2.204 153 N HA 0.276 5.016 4.740 -0.001 0.000 0.219 153 N C 0.060 175.532 175.510 -0.064 0.000 1.151 153 N CA 0.552 53.491 53.050 -0.185 0.000 0.867 153 N CB 0.547 38.870 38.487 -0.273 0.000 1.043 153 N HN 0.348 nan 8.380 nan 0.000 0.516 154 A N 0.470 123.259 122.820 -0.052 0.000 2.282 154 A HA 0.809 5.128 4.320 -0.001 0.000 0.319 154 A C -0.195 177.384 177.584 -0.008 0.000 1.121 154 A CA -0.497 51.535 52.037 -0.008 0.000 0.836 154 A CB 0.984 19.983 19.000 -0.003 0.000 1.146 154 A HN 0.137 nan 8.150 nan 0.000 0.494 155 A N 1.645 124.469 122.820 0.007 0.000 2.317 155 A HA 0.746 5.065 4.320 -0.001 0.000 0.327 155 A C -2.463 175.123 177.584 0.004 0.000 1.178 155 A CA -1.490 50.550 52.037 0.004 0.000 0.817 155 A CB -0.175 18.832 19.000 0.011 0.000 1.189 155 A HN 0.655 nan 8.150 nan 0.000 0.489 156 P HA 0.199 nan 4.420 nan 0.000 0.271 156 P C 0.989 178.291 177.300 0.004 0.000 1.233 156 P CA -0.329 62.771 63.100 0.000 0.000 0.789 156 P CB 0.349 32.048 31.700 -0.003 0.000 0.951 157 M N 0.720 120.323 119.600 0.004 0.000 2.358 157 M HA -0.131 4.348 4.480 -0.001 0.000 0.264 157 M C 0.833 177.136 176.300 0.005 0.000 1.064 157 M CA 1.507 56.811 55.300 0.006 0.000 1.093 157 M CB -0.462 32.141 32.600 0.005 0.000 1.401 157 M HN 0.440 nan 8.290 nan 0.000 0.440 158 D N -0.132 120.270 120.400 0.003 0.000 2.395 158 D HA 0.194 4.833 4.640 -0.001 0.000 0.226 158 D C 0.191 176.493 176.300 0.003 0.000 1.146 158 D CA -0.115 53.887 54.000 0.003 0.000 0.830 158 D CB -0.259 40.542 40.800 0.002 0.000 0.958 158 D HN 0.078 nan 8.370 nan 0.000 0.501 159 A N 0.553 123.376 122.820 0.004 0.000 2.386 159 A HA 0.577 4.896 4.320 -0.001 0.000 0.248 159 A C 1.075 178.663 177.584 0.007 0.000 1.082 159 A CA 0.051 52.091 52.037 0.005 0.000 0.789 159 A CB 0.007 19.011 19.000 0.006 0.000 1.025 159 A HN 0.881 nan 8.150 nan 0.000 0.490 160 A N 0.000 122.824 122.820 0.007 0.000 2.254 160 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 160 A CA 0.000 52.042 52.037 0.009 0.000 0.836 160 A CB 0.000 19.008 19.000 0.012 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486