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 1hlm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GATQSFQSVG DLTPAEKDLI RSTWDQLMTH RTGFVADVFI RIFHNDPTAQ DATA SEQUENCE RKFPQMAGLS PAELRTSRQM HAHAIRVSAL MTTYIDEMDT EVLPELLATL DATA SEQUENCE TRTHDKNHVG KKNYDLFGKV LMEAIKAELG VGFTKQVHDA WAKTFAIVQG DATA SEQUENCE VLITKHAS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 A N 0.752 123.580 122.820 0.014 0.000 2.588 2 A HA 1.018 5.341 4.320 0.004 0.000 0.290 2 A C -0.527 177.061 177.584 0.005 0.000 1.136 2 A CA -0.269 51.773 52.037 0.008 0.000 0.681 2 A CB 1.810 20.812 19.000 0.005 0.000 1.282 2 A HN 1.798 nan 8.150 nan 0.000 0.421 3 T N 0.631 115.191 114.554 0.010 0.000 3.355 3 T HA 0.543 4.895 4.350 0.004 0.000 0.324 3 T C -0.491 174.228 174.700 0.031 0.000 0.932 3 T CA -0.712 61.398 62.100 0.017 0.000 1.032 3 T CB 1.002 69.879 68.868 0.016 0.000 1.027 3 T HN 0.933 nan 8.240 nan 0.000 0.456 4 Q N 1.357 121.186 119.800 0.050 0.000 2.823 4 Q HA 0.638 4.981 4.340 0.004 0.000 0.230 4 Q C -0.830 175.218 176.000 0.080 0.000 1.026 4 Q CA -1.024 54.810 55.803 0.051 0.000 0.940 4 Q CB 0.790 29.551 28.738 0.038 0.000 1.382 4 Q HN 0.410 nan 8.270 nan 0.000 0.502 5 S N 1.648 117.379 115.700 0.051 0.000 2.422 5 S HA 0.299 4.771 4.470 0.004 0.000 0.283 5 S C -0.517 174.124 174.600 0.069 0.000 1.163 5 S CA -0.637 57.579 58.200 0.027 0.000 1.054 5 S CB -0.825 62.368 63.200 -0.011 0.000 0.967 5 S HN 0.414 nan 8.310 nan 0.000 0.499 6 F N 2.552 122.480 119.950 -0.037 0.000 2.350 6 F HA 0.774 5.304 4.527 0.004 0.000 0.365 6 F C -0.179 175.592 175.800 -0.048 0.000 1.122 6 F CA -0.666 57.305 58.000 -0.047 0.000 1.139 6 F CB 0.347 39.320 39.000 -0.045 0.000 1.220 6 F HN 0.322 nan 8.300 nan 0.000 0.499 7 Q N 1.397 121.179 119.800 -0.029 0.000 2.615 7 Q HA 0.455 4.798 4.340 0.004 0.000 0.298 7 Q C -0.874 175.107 176.000 -0.033 0.000 1.023 7 Q CA -1.125 54.629 55.803 -0.083 0.000 0.768 7 Q CB 2.100 30.773 28.738 -0.108 0.000 1.500 7 Q HN 0.573 nan 8.270 nan 0.000 0.441 8 S N 0.574 116.240 115.700 -0.055 0.000 3.517 8 S HA 0.110 4.582 4.470 0.004 0.000 0.284 8 S C -0.156 174.402 174.600 -0.070 0.000 1.260 8 S CA -0.356 57.800 58.200 -0.073 0.000 0.975 8 S CB -0.363 62.780 63.200 -0.094 0.000 1.540 8 S HN 0.378 nan 8.310 nan 0.000 0.506 9 V N 3.530 123.409 119.914 -0.058 0.000 2.624 9 V HA 0.089 4.211 4.120 0.004 0.000 0.240 9 V C 1.210 177.271 176.094 -0.054 0.000 1.041 9 V CA 0.883 63.152 62.300 -0.052 0.000 1.237 9 V CB -1.773 30.025 31.823 -0.041 0.000 1.155 9 V HN 1.058 nan 8.190 nan 0.000 0.479 10 G N 4.027 112.794 108.800 -0.056 0.000 3.129 10 G HA2 -0.173 3.790 3.960 0.004 0.000 0.385 10 G HA3 -0.173 3.790 3.960 0.004 0.000 0.385 10 G C -0.384 174.479 174.900 -0.063 0.000 1.046 10 G CA -0.289 44.779 45.100 -0.053 0.000 0.933 10 G HN 0.732 nan 8.290 nan 0.000 0.424 11 D N 2.015 122.374 120.400 -0.068 0.000 2.688 11 D HA 0.421 5.064 4.640 0.004 0.000 0.228 11 D C 1.723 177.977 176.300 -0.076 0.000 1.116 11 D CA 0.203 54.154 54.000 -0.082 0.000 1.023 11 D CB -0.015 40.735 40.800 -0.084 0.000 1.100 11 D HN 0.554 nan 8.370 nan 0.000 0.487 12 L N 0.090 121.272 121.223 -0.068 0.000 3.604 12 L HA -0.376 3.967 4.340 0.004 0.000 0.053 12 L C 0.560 177.405 176.870 -0.041 0.000 4.343 12 L CA 2.168 56.975 54.840 -0.055 0.000 0.628 12 L CB -2.417 39.603 42.059 -0.066 0.000 3.503 12 L HN 0.560 nan 8.230 nan 0.000 0.843 13 T N -7.966 106.565 114.554 -0.039 0.000 3.163 13 T HA 0.293 4.646 4.350 0.004 0.000 0.378 13 T C -2.380 172.305 174.700 -0.025 0.000 1.794 13 T CA -0.357 61.726 62.100 -0.028 0.000 1.055 13 T CB 0.850 69.707 68.868 -0.019 0.000 1.792 13 T HN -0.008 nan 8.240 nan 0.000 0.504 14 P HA -0.255 nan 4.420 nan 0.000 0.222 14 P C 1.823 179.120 177.300 -0.005 0.000 1.159 14 P CA 2.766 65.858 63.100 -0.013 0.000 0.920 14 P CB -0.284 31.410 31.700 -0.011 0.000 0.793 15 A N -0.503 122.316 122.820 -0.002 0.000 1.883 15 A HA -0.259 4.064 4.320 0.004 0.000 0.217 15 A C 2.138 179.729 177.584 0.012 0.000 1.186 15 A CA 1.886 53.927 52.037 0.006 0.000 0.624 15 A CB -1.143 17.861 19.000 0.005 0.000 0.822 15 A HN 0.236 nan 8.150 nan 0.000 0.444 16 E N -0.848 119.355 120.200 0.004 0.000 2.216 16 E HA -0.109 4.244 4.350 0.004 0.000 0.192 16 E C 2.011 178.609 176.600 -0.002 0.000 0.988 16 E CA 0.749 57.155 56.400 0.009 0.000 0.834 16 E CB -0.053 29.645 29.700 -0.003 0.000 0.772 16 E HN 0.641 nan 8.360 nan 0.000 0.479 17 K N 1.309 121.698 120.400 -0.019 0.000 2.002 17 K HA -0.193 4.130 4.320 0.004 0.000 0.209 17 K C 1.954 178.546 176.600 -0.014 0.000 1.048 17 K CA 1.439 57.704 56.287 -0.038 0.000 0.930 17 K CB -0.025 32.453 32.500 -0.038 0.000 0.714 17 K HN -0.022 nan 8.250 nan 0.000 0.438 18 D N 0.589 120.993 120.400 0.007 0.000 2.172 18 D HA -0.204 4.439 4.640 0.004 0.000 0.196 18 D C 1.916 178.250 176.300 0.057 0.000 0.999 18 D CA 0.888 54.904 54.000 0.027 0.000 0.856 18 D CB 0.145 40.962 40.800 0.028 0.000 0.934 18 D HN 0.133 nan 8.370 nan 0.000 0.453 19 L N 1.425 122.692 121.223 0.073 0.000 2.017 19 L HA -0.160 4.182 4.340 0.004 0.000 0.208 19 L C 2.631 179.608 176.870 0.178 0.000 1.073 19 L CA 1.177 56.094 54.840 0.129 0.000 0.745 19 L CB -1.249 40.907 42.059 0.162 0.000 0.894 19 L HN 0.250 nan 8.230 nan 0.000 0.432 20 I N -3.612 117.032 120.570 0.124 0.000 2.916 20 I HA -0.167 4.006 4.170 0.004 0.000 0.267 20 I C 2.565 178.809 176.117 0.212 0.000 1.263 20 I CA 0.833 62.237 61.300 0.174 0.000 1.471 20 I CB -0.288 37.565 38.000 -0.244 0.000 1.089 20 I HN 0.129 nan 8.210 nan 0.000 0.468 21 R N 1.494 122.074 120.500 0.134 0.000 2.048 21 R HA 0.044 4.387 4.340 0.004 0.000 0.224 21 R C 2.217 178.630 176.300 0.188 0.000 1.163 21 R CA 1.740 57.924 56.100 0.139 0.000 0.956 21 R CB -0.613 29.728 30.300 0.068 0.000 0.849 21 R HN 0.362 nan 8.270 nan 0.000 0.435 22 S N 0.150 115.935 115.700 0.141 0.000 2.507 22 S HA -0.046 4.427 4.470 0.004 0.000 0.235 22 S C 1.624 176.298 174.600 0.124 0.000 0.988 22 S CA 1.105 59.377 58.200 0.120 0.000 0.944 22 S CB 0.040 63.291 63.200 0.085 0.000 0.762 22 S HN 0.401 nan 8.310 nan 0.000 0.526 23 T N 0.781 115.446 114.554 0.185 0.000 2.852 23 T HA -0.032 4.320 4.350 0.004 0.000 0.256 23 T C 1.360 176.131 174.700 0.119 0.000 1.038 23 T CA 0.392 62.584 62.100 0.154 0.000 1.141 23 T CB -0.193 68.840 68.868 0.275 0.000 0.869 23 T HN 0.591 nan 8.240 nan 0.000 0.439 24 W N 2.623 123.991 121.300 0.113 0.000 2.318 24 W HA -0.207 4.455 4.660 0.002 0.000 0.313 24 W C 1.675 178.170 176.519 -0.040 0.000 1.221 24 W CA 1.603 58.979 57.345 0.052 0.000 1.266 24 W CB -0.384 29.148 29.460 0.120 0.000 1.150 24 W HN 0.312 nan 8.180 nan 0.000 0.496 25 D N -0.219 120.255 120.400 0.123 0.000 2.106 25 D HA -0.270 4.372 4.640 0.004 0.000 0.191 25 D C 2.120 178.348 176.300 -0.119 0.000 0.997 25 D CA 1.885 55.895 54.000 0.017 0.000 0.834 25 D CB -0.530 40.314 40.800 0.074 0.000 0.956 25 D HN 0.406 nan 8.370 nan 0.000 0.448 26 Q N 0.075 119.808 119.800 -0.111 0.000 2.002 26 Q HA -0.125 4.218 4.340 0.004 0.000 0.204 26 Q C 2.558 178.404 176.000 -0.256 0.000 0.988 26 Q CA 0.949 56.666 55.803 -0.143 0.000 0.843 26 Q CB -0.174 28.495 28.738 -0.116 0.000 0.908 26 Q HN 0.369 nan 8.270 nan 0.000 0.420 27 L N -0.542 120.422 121.223 -0.430 0.000 2.465 27 L HA 0.009 4.352 4.340 0.004 0.000 0.224 27 L C 1.744 178.115 176.870 -0.833 0.000 1.145 27 L CA 0.342 54.776 54.840 -0.676 0.000 0.834 27 L CB -0.227 41.182 42.059 -1.082 0.000 0.944 27 L HN 0.210 nan 8.230 nan 0.000 0.451 28 M N 0.824 119.977 119.600 -0.746 0.000 3.076 28 M HA 0.094 4.577 4.480 0.004 0.000 0.296 28 M C 1.120 177.271 176.300 -0.249 0.000 1.185 28 M CA -0.097 54.830 55.300 -0.622 0.000 0.932 28 M CB 0.089 32.132 32.600 -0.927 0.000 1.288 28 M HN 0.205 nan 8.290 nan 0.000 0.536 29 T N -3.264 111.204 114.554 -0.143 0.000 2.901 29 T HA 0.002 4.355 4.350 0.004 0.000 0.252 29 T C 0.649 175.305 174.700 -0.073 0.000 1.035 29 T CA 0.939 63.015 62.100 -0.040 0.000 1.142 29 T CB -0.344 68.575 68.868 0.084 0.000 0.869 29 T HN 0.445 nan 8.240 nan 0.000 0.442 30 H N 1.844 120.853 119.070 -0.101 0.000 2.799 30 H HA 0.431 4.989 4.556 0.004 0.000 0.225 30 H C 1.492 176.834 175.328 0.024 0.000 1.904 30 H CA -0.540 55.489 56.048 -0.031 0.000 1.344 30 H CB 0.053 29.797 29.762 -0.030 0.000 1.744 30 H HN 0.221 nan 8.280 nan 0.000 0.542 31 R N 0.141 120.674 120.500 0.054 0.000 2.094 31 R HA -0.129 4.214 4.340 0.004 0.000 0.239 31 R C 1.267 177.648 176.300 0.136 0.000 1.137 31 R CA 1.934 58.099 56.100 0.109 0.000 0.943 31 R CB -0.431 29.919 30.300 0.082 0.000 0.850 31 R HN 0.371 nan 8.270 nan 0.000 0.433 32 T N 0.137 114.765 114.554 0.123 0.000 2.951 32 T HA -0.038 4.315 4.350 0.004 0.000 0.268 32 T C 1.587 176.367 174.700 0.132 0.000 1.073 32 T CA 1.138 63.332 62.100 0.156 0.000 1.134 32 T CB -0.234 68.775 68.868 0.234 0.000 0.884 32 T HN 0.512 nan 8.240 nan 0.000 0.479 33 G N 1.385 110.280 108.800 0.158 0.000 2.622 33 G HA2 -0.043 3.919 3.960 0.004 0.000 0.206 33 G HA3 -0.043 3.919 3.960 0.004 0.000 0.206 33 G C 1.161 176.124 174.900 0.104 0.000 1.458 33 G CA 0.489 45.695 45.100 0.176 0.000 0.919 33 G HN 0.417 nan 8.290 nan 0.000 0.508 34 F N 1.429 121.336 119.950 -0.070 0.000 2.101 34 F HA -0.288 4.243 4.527 0.006 0.000 0.298 34 F C 2.400 178.082 175.800 -0.197 0.000 1.076 34 F CA 2.832 60.726 58.000 -0.176 0.000 1.248 34 F CB -0.607 38.255 39.000 -0.231 0.000 0.999 34 F HN 0.002 nan 8.300 nan 0.000 0.488 35 V N 0.645 120.292 119.914 -0.444 0.000 2.302 35 V HA -0.096 4.027 4.120 0.004 0.000 0.243 35 V C 2.874 178.808 176.094 -0.267 0.000 1.036 35 V CA 1.540 63.485 62.300 -0.593 0.000 1.020 35 V CB -1.901 29.804 31.823 -0.196 0.000 0.657 35 V HN 0.511 nan 8.190 nan 0.000 0.453 36 A N -0.085 122.728 122.820 -0.012 0.000 1.940 36 A HA -0.308 4.015 4.320 0.004 0.000 0.219 36 A C 2.158 179.737 177.584 -0.009 0.000 1.176 36 A CA 2.124 54.215 52.037 0.090 0.000 0.631 36 A CB -0.728 18.329 19.000 0.095 0.000 0.814 36 A HN 0.603 nan 8.150 nan 0.000 0.446 37 D N -0.380 119.953 120.400 -0.111 0.000 2.084 37 D HA -0.112 4.530 4.640 0.004 0.000 0.196 37 D C 1.992 178.113 176.300 -0.298 0.000 0.985 37 D CA 1.610 55.510 54.000 -0.166 0.000 0.826 37 D CB 0.023 40.728 40.800 -0.157 0.000 0.978 37 D HN 0.185 nan 8.370 nan 0.000 0.456 38 V N 0.654 120.263 119.914 -0.508 0.000 2.392 38 V HA -0.250 3.873 4.120 0.004 0.000 0.249 38 V C 2.159 177.801 176.094 -0.753 0.000 1.059 38 V CA 1.391 63.238 62.300 -0.755 0.000 1.051 38 V CB -0.498 30.607 31.823 -1.196 0.000 0.658 38 V HN 0.149 nan 8.190 nan 0.000 0.455 39 F N -0.045 119.617 119.950 -0.481 0.000 2.219 39 F HA 0.044 4.574 4.527 0.004 0.000 0.294 39 F C 2.179 177.658 175.800 -0.535 0.000 1.086 39 F CA 1.308 58.965 58.000 -0.571 0.000 1.330 39 F CB -0.742 38.003 39.000 -0.424 0.000 1.047 39 F HN 0.169 nan 8.300 nan 0.000 0.495 40 I N -1.010 119.558 120.570 -0.002 0.000 2.315 40 I HA -0.278 3.895 4.170 0.004 0.000 0.251 40 I C 2.250 178.233 176.117 -0.223 0.000 1.125 40 I CA 1.511 62.874 61.300 0.106 0.000 1.392 40 I CB -0.674 37.311 38.000 -0.025 0.000 1.065 40 I HN 0.039 nan 8.210 nan 0.000 0.424 41 R N 1.335 121.650 120.500 -0.308 0.000 2.066 41 R HA 0.005 4.347 4.340 0.004 0.000 0.232 41 R C 2.450 178.648 176.300 -0.171 0.000 1.131 41 R CA 1.858 57.777 56.100 -0.302 0.000 0.955 41 R CB -0.474 29.668 30.300 -0.264 0.000 0.851 41 R HN 0.397 nan 8.270 nan 0.000 0.432 42 I N 0.248 120.674 120.570 -0.240 0.000 2.208 42 I HA -0.280 3.893 4.170 0.004 0.000 0.245 42 I C 1.517 177.642 176.117 0.013 0.000 1.097 42 I CA 1.307 62.514 61.300 -0.155 0.000 1.363 42 I CB -0.304 37.553 38.000 -0.237 0.000 1.051 42 I HN 0.055 nan 8.210 nan 0.000 0.413 43 F N 0.030 120.053 119.950 0.122 0.000 2.583 43 F HA -0.161 4.368 4.527 0.004 0.000 0.297 43 F C 2.092 178.066 175.800 0.290 0.000 1.131 43 F CA 1.044 59.152 58.000 0.181 0.000 1.467 43 F CB -1.077 38.019 39.000 0.160 0.000 1.097 43 F HN 0.177 nan 8.300 nan 0.000 0.586 44 H N -2.159 117.017 119.070 0.176 0.000 2.595 44 H HA 0.115 4.673 4.556 0.005 0.000 0.265 44 H C 1.872 177.250 175.328 0.082 0.000 0.953 44 H CA 0.582 56.697 56.048 0.113 0.000 1.197 44 H CB -0.027 29.779 29.762 0.074 0.000 1.438 44 H HN 0.307 nan 8.280 nan 0.000 0.531 45 N N -0.684 118.129 118.700 0.189 0.000 2.564 45 N HA -0.061 4.682 4.740 0.004 0.000 0.202 45 N C -0.006 175.574 175.510 0.117 0.000 1.052 45 N CA -0.011 53.111 53.050 0.120 0.000 0.872 45 N CB 0.698 39.242 38.487 0.096 0.000 1.303 45 N HN -0.017 nan 8.380 nan 0.000 0.440 46 D N -0.213 120.273 120.400 0.144 0.000 2.345 46 D HA 0.155 4.798 4.640 0.004 0.000 0.247 46 D C -1.750 174.647 176.300 0.161 0.000 1.108 46 D CA -1.865 52.225 54.000 0.149 0.000 0.894 46 D CB 1.631 42.535 40.800 0.173 0.000 1.203 46 D HN 0.123 nan 8.370 nan 0.000 0.430 47 P HA 0.030 nan 4.420 nan 0.000 0.213 47 P C 1.081 178.468 177.300 0.145 0.000 1.156 47 P CA 0.877 64.051 63.100 0.123 0.000 0.884 47 P CB 0.071 31.822 31.700 0.085 0.000 0.774 48 T N 0.139 114.772 114.554 0.132 0.000 2.856 48 T HA -0.311 4.042 4.350 0.004 0.000 0.260 48 T C 1.693 176.487 174.700 0.156 0.000 1.043 48 T CA 1.739 63.917 62.100 0.130 0.000 1.155 48 T CB -1.073 67.869 68.868 0.123 0.000 0.825 48 T HN 0.123 nan 8.240 nan 0.000 0.503 49 A N 1.555 124.523 122.820 0.246 0.000 1.824 49 A HA -0.158 4.164 4.320 0.004 0.000 0.215 49 A C 2.296 180.192 177.584 0.521 0.000 1.209 49 A CA 1.404 53.694 52.037 0.421 0.000 0.614 49 A CB -0.804 18.534 19.000 0.563 0.000 0.852 49 A HN 0.413 nan 8.150 nan 0.000 0.447 50 Q N -0.522 119.510 119.800 0.387 0.000 2.376 50 Q HA -0.224 4.118 4.340 0.004 0.000 0.211 50 Q C 2.091 178.150 176.000 0.098 0.000 0.986 50 Q CA 1.718 57.562 55.803 0.069 0.000 0.886 50 Q CB -0.175 28.452 28.738 -0.185 0.000 0.927 50 Q HN 0.839 nan 8.270 nan 0.000 0.457 51 R N -0.485 120.088 120.500 0.121 0.000 2.223 51 R HA 0.047 4.389 4.340 0.004 0.000 0.198 51 R C 1.202 177.531 176.300 0.049 0.000 0.984 51 R CA 0.528 56.668 56.100 0.066 0.000 1.018 51 R CB 0.143 30.472 30.300 0.048 0.000 0.945 51 R HN -0.099 nan 8.270 nan 0.000 0.479 52 K N 0.331 120.753 120.400 0.037 0.000 2.417 52 K HA 0.165 4.487 4.320 0.004 0.000 0.196 52 K C -0.904 175.564 176.600 -0.220 0.000 1.023 52 K CA -0.018 56.188 56.287 -0.135 0.000 1.122 52 K CB 0.345 32.675 32.500 -0.283 0.000 0.850 52 K HN 0.029 nan 8.250 nan 0.000 0.521 53 F N 0.747 120.656 119.950 -0.069 0.000 2.308 53 F HA 0.245 4.774 4.527 0.004 0.000 0.370 53 F C -1.682 174.052 175.800 -0.109 0.000 1.100 53 F CA -2.640 55.293 58.000 -0.112 0.000 1.108 53 F CB 1.389 40.326 39.000 -0.106 0.000 1.293 53 F HN -0.122 nan 8.300 nan 0.000 0.478 54 P HA -0.290 nan 4.420 nan 0.000 0.219 54 P C 1.390 178.691 177.300 0.001 0.000 1.153 54 P CA 1.662 64.762 63.100 -0.001 0.000 0.865 54 P CB 0.189 31.874 31.700 -0.025 0.000 0.788 55 Q N -2.579 117.222 119.800 0.001 0.000 2.402 55 Q HA 0.110 4.453 4.340 0.004 0.000 0.206 55 Q C 1.503 177.483 176.000 -0.033 0.000 0.919 55 Q CA 0.918 56.711 55.803 -0.017 0.000 0.923 55 Q CB -0.666 28.058 28.738 -0.023 0.000 1.048 55 Q HN 0.258 nan 8.270 nan 0.000 0.515 56 M N 1.121 120.695 119.600 -0.042 0.000 2.514 56 M HA 0.320 4.803 4.480 0.004 0.000 0.258 56 M C 0.752 177.005 176.300 -0.078 0.000 1.119 56 M CA 0.272 55.512 55.300 -0.100 0.000 1.111 56 M CB -0.412 32.069 32.600 -0.197 0.000 1.390 56 M HN 0.244 nan 8.290 nan 0.000 0.475 57 A N 1.090 123.893 122.820 -0.029 0.000 2.089 57 A HA 0.005 4.328 4.320 0.004 0.000 0.265 57 A C 1.683 179.248 177.584 -0.032 0.000 1.315 57 A CA 0.962 52.987 52.037 -0.020 0.000 0.768 57 A CB -2.125 16.864 19.000 -0.017 0.000 1.112 57 A HN 1.111 nan 8.150 nan 0.000 0.336 58 G N -1.540 107.236 108.800 -0.040 0.000 2.322 58 G HA2 -0.319 3.644 3.960 0.004 0.000 0.264 58 G HA3 -0.319 3.644 3.960 0.004 0.000 0.264 58 G C 0.333 175.201 174.900 -0.053 0.000 0.992 58 G CA 0.656 45.731 45.100 -0.040 0.000 0.624 58 G HN 1.296 nan 8.290 nan 0.000 0.543 59 L N 1.591 122.778 121.223 -0.059 0.000 2.342 59 L HA 0.429 4.771 4.340 0.004 0.000 0.285 59 L C 0.590 177.413 176.870 -0.079 0.000 1.095 59 L CA 0.323 55.129 54.840 -0.056 0.000 0.843 59 L CB 0.603 42.635 42.059 -0.045 0.000 1.201 59 L HN 0.312 nan 8.230 nan 0.000 0.445 60 S N 2.826 118.483 115.700 -0.071 0.000 3.488 60 S HA -0.102 4.371 4.470 0.004 0.000 0.492 60 S C -1.502 173.032 174.600 -0.111 0.000 0.779 60 S CA -0.550 57.606 58.200 -0.073 0.000 1.378 60 S CB -0.782 62.386 63.200 -0.054 0.000 0.924 60 S HN 0.633 nan 8.310 nan 0.000 0.719 61 P HA -0.321 nan 4.420 nan 0.000 0.211 61 P C 1.564 178.839 177.300 -0.042 0.000 0.948 61 P CA 2.232 65.256 63.100 -0.126 0.000 1.010 61 P CB -0.051 31.608 31.700 -0.068 0.000 0.737 62 A N -0.476 122.334 122.820 -0.017 0.000 1.969 62 A HA -0.198 4.124 4.320 0.004 0.000 0.218 62 A C 2.063 179.696 177.584 0.082 0.000 1.169 62 A CA 1.867 53.925 52.037 0.035 0.000 0.635 62 A CB -1.297 17.653 19.000 -0.083 0.000 0.810 62 A HN 0.494 nan 8.150 nan 0.000 0.445 63 E N -0.575 119.639 120.200 0.023 0.000 2.333 63 E HA -0.056 4.296 4.350 0.004 0.000 0.198 63 E C 0.522 177.141 176.600 0.032 0.000 1.007 63 E CA 0.188 56.600 56.400 0.021 0.000 0.845 63 E CB -0.460 29.238 29.700 -0.004 0.000 0.766 63 E HN 0.334 nan 8.360 nan 0.000 0.507 64 L N 0.489 121.736 121.223 0.040 0.000 2.479 64 L HA 0.085 4.427 4.340 0.004 0.000 0.270 64 L C 1.339 178.235 176.870 0.043 0.000 1.236 64 L CA 0.679 55.539 54.840 0.034 0.000 0.823 64 L CB 0.867 42.946 42.059 0.032 0.000 1.098 64 L HN 0.219 nan 8.230 nan 0.000 0.500 65 R N -0.997 119.522 120.500 0.032 0.000 4.290 65 R HA 0.149 4.491 4.340 0.004 0.000 0.036 65 R C -0.839 175.480 176.300 0.031 0.000 0.800 65 R CA 0.837 56.953 56.100 0.026 0.000 2.409 65 R CB -0.059 30.250 30.300 0.015 0.000 1.201 65 R HN 0.739 nan 8.270 nan 0.000 0.471 66 T N -0.957 113.609 114.554 0.020 0.000 2.821 66 T HA 0.715 5.067 4.350 0.004 0.000 0.306 66 T C -0.677 174.028 174.700 0.008 0.000 1.313 66 T CA -0.065 62.048 62.100 0.023 0.000 1.012 66 T CB 2.246 71.114 68.868 0.000 0.000 1.298 66 T HN 0.306 nan 8.240 nan 0.000 0.502 67 S N -1.120 114.590 115.700 0.017 0.000 3.102 67 S HA 0.227 4.700 4.470 0.004 0.000 0.292 67 S C 0.224 174.849 174.600 0.041 0.000 1.249 67 S CA -0.368 57.836 58.200 0.007 0.000 1.397 67 S CB -0.032 63.170 63.200 0.003 0.000 1.421 67 S HN 0.783 nan 8.310 nan 0.000 0.410 68 R N 0.922 121.444 120.500 0.037 0.000 2.072 68 R HA 0.137 4.479 4.340 0.004 0.000 0.221 68 R C 1.796 178.135 176.300 0.066 0.000 1.166 68 R CA 1.041 57.176 56.100 0.058 0.000 0.917 68 R CB -1.044 29.276 30.300 0.033 0.000 0.815 68 R HN 0.651 nan 8.270 nan 0.000 0.444 69 Q N 0.260 120.081 119.800 0.034 0.000 2.547 69 Q HA -0.053 4.289 4.340 0.004 0.000 0.217 69 Q C 1.241 177.255 176.000 0.024 0.000 0.978 69 Q CA 0.626 56.442 55.803 0.023 0.000 0.962 69 Q CB 0.228 28.965 28.738 -0.000 0.000 0.990 69 Q HN 0.205 nan 8.270 nan 0.000 0.538 70 M N -2.588 117.042 119.600 0.050 0.000 2.564 70 M HA 0.006 4.488 4.480 0.004 0.000 0.254 70 M C 1.324 177.696 176.300 0.119 0.000 1.299 70 M CA 0.909 56.245 55.300 0.060 0.000 1.143 70 M CB -0.002 32.619 32.600 0.036 0.000 1.427 70 M HN 0.258 nan 8.290 nan 0.000 0.538 71 H N 0.094 119.188 119.070 0.039 0.000 2.491 71 H HA 0.044 4.602 4.556 0.004 0.000 0.290 71 H C 1.369 176.734 175.328 0.062 0.000 1.050 71 H CA 1.316 57.392 56.048 0.046 0.000 1.309 71 H CB 0.470 30.251 29.762 0.031 0.000 1.392 71 H HN 0.455 nan 8.280 nan 0.000 0.554 72 A N 0.562 123.377 122.820 -0.008 0.000 1.855 72 A HA -0.222 4.100 4.320 0.004 0.000 0.215 72 A C 2.176 179.790 177.584 0.051 0.000 1.191 72 A CA 1.700 53.718 52.037 -0.032 0.000 0.613 72 A CB -0.964 18.047 19.000 0.020 0.000 0.829 72 A HN 0.571 nan 8.150 nan 0.000 0.442 73 H N 0.211 119.269 119.070 -0.019 0.000 2.491 73 H HA 0.149 4.708 4.556 0.005 0.000 0.290 73 H C 2.053 177.418 175.328 0.062 0.000 1.050 73 H CA 1.070 57.120 56.048 0.004 0.000 1.309 73 H CB -0.336 29.383 29.762 -0.073 0.000 1.392 73 H HN 0.380 nan 8.280 nan 0.000 0.554 74 A N 0.547 123.393 122.820 0.043 0.000 1.865 74 A HA -0.124 4.199 4.320 0.004 0.000 0.217 74 A C 2.555 180.159 177.584 0.033 0.000 1.191 74 A CA 1.818 53.877 52.037 0.036 0.000 0.623 74 A CB -0.685 18.369 19.000 0.091 0.000 0.826 74 A HN 0.463 nan 8.150 nan 0.000 0.444 75 I N -1.891 118.670 120.570 -0.015 0.000 2.296 75 I HA -0.129 4.043 4.170 0.004 0.000 0.242 75 I C 2.599 178.756 176.117 0.066 0.000 1.087 75 I CA 1.133 62.442 61.300 0.016 0.000 1.393 75 I CB -0.455 37.513 38.000 -0.054 0.000 1.093 75 I HN 0.329 nan 8.210 nan 0.000 0.421 76 R N 0.703 121.246 120.500 0.072 0.000 2.165 76 R HA -0.259 4.084 4.340 0.004 0.000 0.254 76 R C 2.281 178.679 176.300 0.163 0.000 1.153 76 R CA 2.274 58.447 56.100 0.121 0.000 0.971 76 R CB -0.396 30.006 30.300 0.169 0.000 0.878 76 R HN 0.268 nan 8.270 nan 0.000 0.449 77 V N -0.876 119.147 119.914 0.180 0.000 2.535 77 V HA -0.100 4.023 4.120 0.004 0.000 0.246 77 V C 2.070 178.323 176.094 0.264 0.000 1.045 77 V CA 1.912 64.356 62.300 0.240 0.000 1.058 77 V CB 0.400 32.331 31.823 0.180 0.000 0.689 77 V HN 0.412 nan 8.190 nan 0.000 0.461 78 S N -0.188 115.664 115.700 0.253 0.000 2.368 78 S HA -0.121 4.352 4.470 0.004 0.000 0.225 78 S C 2.091 176.884 174.600 0.320 0.000 1.030 78 S CA 1.592 60.005 58.200 0.354 0.000 0.999 78 S CB -0.325 63.053 63.200 0.297 0.000 0.844 78 S HN 0.753 nan 8.310 nan 0.000 0.459 79 A N 0.571 123.511 122.820 0.201 0.000 1.969 79 A HA 0.097 4.419 4.320 0.004 0.000 0.218 79 A C 2.078 179.716 177.584 0.090 0.000 1.169 79 A CA 0.931 53.059 52.037 0.151 0.000 0.635 79 A CB -0.550 18.506 19.000 0.093 0.000 0.810 79 A HN 0.525 nan 8.150 nan 0.000 0.445 80 L N -1.626 119.643 121.223 0.077 0.000 2.217 80 L HA -0.063 4.280 4.340 0.004 0.000 0.211 80 L C 2.564 179.368 176.870 -0.111 0.000 1.107 80 L CA 1.191 56.010 54.840 -0.034 0.000 0.783 80 L CB -0.117 41.953 42.059 0.018 0.000 0.919 80 L HN 0.492 nan 8.230 nan 0.000 0.442 81 M N -1.288 118.371 119.600 0.098 0.000 2.156 81 M HA -0.159 4.324 4.480 0.004 0.000 0.264 81 M C 1.979 178.196 176.300 -0.137 0.000 1.067 81 M CA 1.677 57.042 55.300 0.109 0.000 1.131 81 M CB 0.035 32.861 32.600 0.376 0.000 1.368 81 M HN 0.089 nan 8.290 nan 0.000 0.416 82 T N -0.099 114.443 114.554 -0.020 0.000 2.996 82 T HA -0.117 4.236 4.350 0.004 0.000 0.271 82 T C 1.449 176.063 174.700 -0.144 0.000 1.126 82 T CA 1.657 63.694 62.100 -0.104 0.000 1.103 82 T CB -0.592 68.359 68.868 0.137 0.000 0.870 82 T HN 0.492 nan 8.240 nan 0.000 0.528 83 T N 0.915 115.361 114.554 -0.180 0.000 2.770 83 T HA -0.027 4.326 4.350 0.004 0.000 0.258 83 T C 1.561 176.097 174.700 -0.274 0.000 1.039 83 T CA 0.819 62.781 62.100 -0.231 0.000 1.143 83 T CB -0.470 68.218 68.868 -0.300 0.000 0.866 83 T HN 0.338 nan 8.240 nan 0.000 0.428 84 Y N 1.428 121.665 120.300 -0.104 0.000 2.207 84 Y HA -0.048 4.505 4.550 0.005 0.000 0.287 84 Y C 2.409 178.195 175.900 -0.189 0.000 1.156 84 Y CA -0.175 57.848 58.100 -0.129 0.000 1.182 84 Y CB -0.753 37.632 38.460 -0.126 0.000 0.979 84 Y HN 0.141 nan 8.280 nan 0.000 0.521 85 I N -0.084 120.376 120.570 -0.183 0.000 2.179 85 I HA -0.287 3.886 4.170 0.004 0.000 0.242 85 I C 1.882 177.906 176.117 -0.154 0.000 1.088 85 I CA 1.589 62.729 61.300 -0.267 0.000 1.357 85 I CB -1.098 36.584 38.000 -0.530 0.000 1.051 85 I HN 0.197 nan 8.210 nan 0.000 0.409 86 D N 0.492 120.812 120.400 -0.133 0.000 2.309 86 D HA -0.154 4.488 4.640 0.004 0.000 0.212 86 D C 1.232 177.498 176.300 -0.058 0.000 0.968 86 D CA 0.886 54.838 54.000 -0.080 0.000 0.882 86 D CB 0.118 40.878 40.800 -0.067 0.000 0.918 86 D HN 0.232 nan 8.370 nan 0.000 0.503 87 E N -0.648 119.521 120.200 -0.052 0.000 2.496 87 E HA 0.148 4.501 4.350 0.004 0.000 0.200 87 E C 1.324 177.909 176.600 -0.024 0.000 1.016 87 E CA -0.244 56.139 56.400 -0.028 0.000 0.962 87 E CB 0.100 29.793 29.700 -0.012 0.000 1.071 87 E HN 0.112 nan 8.360 nan 0.000 0.457 88 M N 1.013 120.586 119.600 -0.045 0.000 2.124 88 M HA -0.265 4.217 4.480 0.004 0.000 0.253 88 M C -0.021 176.247 176.300 -0.052 0.000 1.077 88 M CA 2.306 57.571 55.300 -0.058 0.000 1.085 88 M CB 0.130 32.688 32.600 -0.070 0.000 1.320 88 M HN 0.077 nan 8.290 nan 0.000 0.404 89 D N -2.603 117.770 120.400 -0.045 0.000 2.837 89 D HA 0.181 4.824 4.640 0.004 0.000 0.340 89 D C -0.784 175.493 176.300 -0.039 0.000 1.451 89 D CA -0.242 53.731 54.000 -0.044 0.000 0.798 89 D CB -0.331 40.443 40.800 -0.044 0.000 1.169 89 D HN 0.042 nan 8.370 nan 0.000 0.449 90 T N 0.545 115.079 114.554 -0.033 0.000 2.929 90 T HA 0.138 4.491 4.350 0.004 0.000 0.331 90 T C 0.936 175.619 174.700 -0.027 0.000 1.120 90 T CA -0.568 61.514 62.100 -0.029 0.000 0.973 90 T CB 1.444 70.296 68.868 -0.026 0.000 1.036 90 T HN 0.171 nan 8.240 nan 0.000 0.502 91 E N 1.600 121.779 120.200 -0.035 0.000 2.711 91 E HA -0.304 4.048 4.350 0.004 0.000 0.258 91 E C 1.454 178.036 176.600 -0.030 0.000 1.094 91 E CA 1.852 58.227 56.400 -0.041 0.000 1.444 91 E CB -0.137 29.540 29.700 -0.038 0.000 1.291 91 E HN 0.448 nan 8.360 nan 0.000 0.435 92 V N 1.054 120.960 119.914 -0.013 0.000 3.592 92 V HA -0.114 4.009 4.120 0.004 0.000 0.272 92 V C 1.815 177.927 176.094 0.030 0.000 1.228 92 V CA 0.877 63.180 62.300 0.005 0.000 1.173 92 V CB -0.110 31.713 31.823 0.001 0.000 0.873 92 V HN 0.310 nan 8.190 nan 0.000 0.476 93 L N 1.982 123.221 121.223 0.026 0.000 2.017 93 L HA 0.022 4.365 4.340 0.004 0.000 0.208 93 L C -0.037 176.870 176.870 0.063 0.000 1.073 93 L CA 2.469 57.345 54.840 0.059 0.000 0.745 93 L CB -1.778 40.291 42.059 0.018 0.000 0.894 93 L HN 0.251 nan 8.230 nan 0.000 0.432 94 P HA -0.222 nan 4.420 nan 0.000 0.213 94 P C 1.236 178.614 177.300 0.131 0.000 1.176 94 P CA 1.809 64.969 63.100 0.100 0.000 0.919 94 P CB -0.236 31.484 31.700 0.033 0.000 0.791 95 E N -0.826 119.433 120.200 0.098 0.000 2.204 95 E HA -0.136 4.216 4.350 0.004 0.000 0.195 95 E C 2.129 178.788 176.600 0.099 0.000 0.990 95 E CA 0.592 57.049 56.400 0.095 0.000 0.821 95 E CB -0.795 28.944 29.700 0.064 0.000 0.750 95 E HN 0.163 nan 8.360 nan 0.000 0.477 96 L N 0.855 122.147 121.223 0.114 0.000 1.976 96 L HA -0.160 4.183 4.340 0.004 0.000 0.209 96 L C 2.275 179.292 176.870 0.245 0.000 1.071 96 L CA 1.257 56.191 54.840 0.156 0.000 0.746 96 L CB -0.803 41.356 42.059 0.166 0.000 0.890 96 L HN 0.119 nan 8.230 nan 0.000 0.432 97 L N -0.237 121.140 121.223 0.256 0.000 2.042 97 L HA -0.161 4.181 4.340 0.004 0.000 0.210 97 L C 2.594 179.509 176.870 0.075 0.000 1.076 97 L CA 2.163 57.075 54.840 0.120 0.000 0.749 97 L CB -1.617 40.409 42.059 -0.055 0.000 0.893 97 L HN 0.389 nan 8.230 nan 0.000 0.432 98 A N -1.838 121.029 122.820 0.078 0.000 1.933 98 A HA -0.207 4.116 4.320 0.004 0.000 0.218 98 A C 2.219 179.840 177.584 0.063 0.000 1.175 98 A CA 2.183 54.252 52.037 0.052 0.000 0.628 98 A CB -0.952 18.084 19.000 0.059 0.000 0.814 98 A HN 0.488 nan 8.150 nan 0.000 0.444 99 T N -0.154 114.451 114.554 0.085 0.000 2.833 99 T HA -0.094 4.259 4.350 0.004 0.000 0.269 99 T C 1.747 176.511 174.700 0.108 0.000 1.054 99 T CA 1.406 63.555 62.100 0.082 0.000 1.135 99 T CB -0.251 68.665 68.868 0.079 0.000 0.869 99 T HN 0.322 nan 8.240 nan 0.000 0.466 100 L N 0.809 122.120 121.223 0.145 0.000 2.156 100 L HA -0.010 4.332 4.340 0.004 0.000 0.208 100 L C 2.486 179.467 176.870 0.185 0.000 1.095 100 L CA 1.291 56.249 54.840 0.197 0.000 0.770 100 L CB -0.595 41.610 42.059 0.244 0.000 0.914 100 L HN 0.159 nan 8.230 nan 0.000 0.439 101 T N -0.848 113.752 114.554 0.077 0.000 2.821 101 T HA -0.125 4.228 4.350 0.004 0.000 0.267 101 T C 2.003 176.750 174.700 0.079 0.000 1.046 101 T CA 0.849 62.973 62.100 0.041 0.000 1.139 101 T CB -0.195 68.666 68.868 -0.011 0.000 0.871 101 T HN 0.253 nan 8.240 nan 0.000 0.454 102 R N 0.949 121.490 120.500 0.067 0.000 2.117 102 R HA -0.097 4.246 4.340 0.004 0.000 0.243 102 R C 2.559 178.894 176.300 0.059 0.000 1.143 102 R CA 1.631 57.762 56.100 0.052 0.000 0.968 102 R CB -1.110 29.216 30.300 0.043 0.000 0.863 102 R HN 0.469 nan 8.270 nan 0.000 0.444 103 T N -0.075 114.536 114.554 0.095 0.000 2.612 103 T HA -0.117 4.236 4.350 0.004 0.000 0.259 103 T C 1.653 176.361 174.700 0.014 0.000 1.065 103 T CA 1.594 63.718 62.100 0.040 0.000 1.167 103 T CB -0.564 68.318 68.868 0.024 0.000 0.863 103 T HN 0.389 nan 8.240 nan 0.000 0.407 104 H N 0.948 119.990 119.070 -0.046 0.000 2.387 104 H HA 0.015 4.574 4.556 0.004 0.000 0.299 104 H C 2.159 177.436 175.328 -0.085 0.000 1.090 104 H CA 1.296 57.287 56.048 -0.095 0.000 1.332 104 H CB -0.622 29.070 29.762 -0.117 0.000 1.386 104 H HN 0.337 nan 8.280 nan 0.000 0.516 105 D N 0.706 121.163 120.400 0.095 0.000 2.221 105 D HA -0.125 4.518 4.640 0.004 0.000 0.204 105 D C 1.634 177.948 176.300 0.022 0.000 0.982 105 D CA 1.011 55.038 54.000 0.046 0.000 0.857 105 D CB 0.084 40.908 40.800 0.041 0.000 0.934 105 D HN 0.285 nan 8.370 nan 0.000 0.475 106 K N -0.155 120.250 120.400 0.008 0.000 1.965 106 K HA -0.152 4.170 4.320 0.004 0.000 0.218 106 K C 2.004 178.602 176.600 -0.004 0.000 1.048 106 K CA 1.328 57.612 56.287 -0.004 0.000 0.960 106 K CB -0.283 32.204 32.500 -0.023 0.000 0.732 106 K HN 0.081 nan 8.250 nan 0.000 0.444 107 N N 0.530 119.199 118.700 -0.051 0.000 1.997 107 N HA -0.143 4.600 4.740 0.004 0.000 0.198 107 N C -0.049 175.490 175.510 0.048 0.000 1.063 107 N CA 1.684 54.691 53.050 -0.072 0.000 0.860 107 N CB -0.174 38.167 38.487 -0.244 0.000 1.063 107 N HN 0.484 nan 8.380 nan 0.000 0.424 108 H N -3.961 115.068 119.070 -0.068 0.000 6.327 108 H HA 0.107 4.666 4.556 0.005 0.000 0.895 108 H C -1.766 173.518 175.328 -0.074 0.000 1.982 108 H CA -0.332 55.683 56.048 -0.056 0.000 1.397 108 H CB -1.325 28.412 29.762 -0.041 0.000 4.714 108 H HN -0.157 nan 8.280 nan 0.000 0.694 109 V N 1.631 121.505 119.914 -0.067 0.000 2.448 109 V HA 0.835 4.958 4.120 0.004 0.000 0.295 109 V C 0.661 176.680 176.094 -0.124 0.000 1.025 109 V CA 0.428 62.635 62.300 -0.155 0.000 0.859 109 V CB 1.518 33.227 31.823 -0.190 0.000 0.988 109 V HN 0.946 nan 8.190 nan 0.000 0.431 110 G N 3.130 111.865 108.800 -0.109 0.000 2.911 110 G HA2 0.441 4.403 3.960 0.004 0.000 0.299 110 G HA3 0.441 4.403 3.960 0.004 0.000 0.299 110 G C 0.108 175.086 174.900 0.129 0.000 1.283 110 G CA -0.427 44.686 45.100 0.021 0.000 0.805 110 G HN 0.504 nan 8.290 nan 0.000 0.548 111 K N -0.345 120.192 120.400 0.228 0.000 2.209 111 K HA -0.006 4.317 4.320 0.004 0.000 0.204 111 K C 2.147 178.887 176.600 0.234 0.000 1.048 111 K CA 1.670 58.131 56.287 0.291 0.000 0.940 111 K CB -0.072 32.553 32.500 0.209 0.000 0.729 111 K HN 0.295 nan 8.250 nan 0.000 0.451 112 K N 0.522 121.017 120.400 0.158 0.000 1.965 112 K HA -0.015 4.308 4.320 0.004 0.000 0.214 112 K C 1.595 178.296 176.600 0.169 0.000 1.042 112 K CA 2.075 58.448 56.287 0.143 0.000 0.950 112 K CB -0.524 32.040 32.500 0.106 0.000 0.733 112 K HN 0.140 nan 8.250 nan 0.000 0.441 113 N N -0.842 117.929 118.700 0.119 0.000 2.182 113 N HA -0.207 4.536 4.740 0.004 0.000 0.192 113 N C 1.507 177.149 175.510 0.220 0.000 1.007 113 N CA 1.585 54.706 53.050 0.119 0.000 0.873 113 N CB -0.254 38.240 38.487 0.012 0.000 0.998 113 N HN 0.215 nan 8.380 nan 0.000 0.436 114 Y N 0.506 120.930 120.300 0.207 0.000 2.181 114 Y HA -0.096 4.456 4.550 0.004 0.000 0.288 114 Y C 1.529 177.682 175.900 0.422 0.000 1.146 114 Y CA 0.908 59.189 58.100 0.302 0.000 1.164 114 Y CB -0.149 38.408 38.460 0.161 0.000 0.982 114 Y HN 0.101 nan 8.280 nan 0.000 0.515 115 D N 0.019 120.689 120.400 0.451 0.000 2.663 115 D HA 0.054 4.697 4.640 0.004 0.000 0.243 115 D C 1.102 177.530 176.300 0.214 0.000 1.218 115 D CA 0.204 54.401 54.000 0.329 0.000 0.846 115 D CB -0.216 40.728 40.800 0.240 0.000 1.014 115 D HN 0.335 nan 8.370 nan 0.000 0.476 116 L N -0.891 120.482 121.223 0.250 0.000 2.488 116 L HA 0.067 4.410 4.340 0.004 0.000 0.186 116 L C 1.947 178.887 176.870 0.116 0.000 1.124 116 L CA -0.052 54.884 54.840 0.159 0.000 0.838 116 L CB -0.274 41.893 42.059 0.181 0.000 1.107 116 L HN 0.012 nan 8.230 nan 0.000 0.494 117 F N 1.211 121.201 119.950 0.066 0.000 2.043 117 F HA -0.250 4.279 4.527 0.004 0.000 0.297 117 F C 2.141 177.735 175.800 -0.344 0.000 1.118 117 F CA 2.071 60.047 58.000 -0.039 0.000 1.202 117 F CB -0.828 38.323 39.000 0.252 0.000 0.965 117 F HN 0.076 nan 8.300 nan 0.000 0.482 118 G N -1.447 107.094 108.800 -0.432 0.000 2.586 118 G HA2 -0.251 3.712 3.960 0.004 0.000 0.215 118 G HA3 -0.251 3.712 3.960 0.004 0.000 0.215 118 G C 1.490 176.123 174.900 -0.446 0.000 1.128 118 G CA 0.986 45.348 45.100 -1.230 0.000 0.774 118 G HN 0.369 nan 8.290 nan 0.000 0.543 119 K N -0.736 119.542 120.400 -0.204 0.000 2.425 119 K HA 0.287 4.610 4.320 0.004 0.000 0.201 119 K C 2.030 178.552 176.600 -0.130 0.000 1.128 119 K CA 0.094 56.319 56.287 -0.103 0.000 1.000 119 K CB 0.340 32.826 32.500 -0.024 0.000 0.961 119 K HN 0.024 nan 8.250 nan 0.000 0.555 120 V N 1.535 121.339 119.914 -0.183 0.000 2.719 120 V HA -0.096 4.027 4.120 0.004 0.000 0.252 120 V C 2.018 177.933 176.094 -0.298 0.000 1.065 120 V CA 1.385 63.548 62.300 -0.228 0.000 1.086 120 V CB -0.264 31.397 31.823 -0.271 0.000 0.700 120 V HN 0.381 nan 8.190 nan 0.000 0.467 121 L N -0.798 120.222 121.223 -0.338 0.000 2.131 121 L HA -0.183 4.159 4.340 0.004 0.000 0.210 121 L C 2.253 178.983 176.870 -0.234 0.000 1.092 121 L CA 1.849 56.499 54.840 -0.317 0.000 0.759 121 L CB -0.186 41.727 42.059 -0.243 0.000 0.903 121 L HN 0.289 nan 8.230 nan 0.000 0.435 122 M N -0.527 118.971 119.600 -0.170 0.000 2.200 122 M HA -0.189 4.294 4.480 0.004 0.000 0.265 122 M C 2.147 178.359 176.300 -0.146 0.000 1.066 122 M CA 1.666 56.900 55.300 -0.109 0.000 1.127 122 M CB -0.037 32.547 32.600 -0.027 0.000 1.379 122 M HN 0.291 nan 8.290 nan 0.000 0.420 123 E N -0.466 119.642 120.200 -0.152 0.000 2.107 123 E HA -0.146 4.207 4.350 0.004 0.000 0.191 123 E C 1.821 178.310 176.600 -0.184 0.000 0.982 123 E CA 0.996 57.307 56.400 -0.147 0.000 0.809 123 E CB -0.009 29.612 29.700 -0.132 0.000 0.756 123 E HN 0.575 nan 8.360 nan 0.000 0.459 124 A N 0.875 123.564 122.820 -0.219 0.000 1.940 124 A HA -0.169 4.154 4.320 0.004 0.000 0.219 124 A C 2.057 179.499 177.584 -0.235 0.000 1.176 124 A CA 0.971 52.880 52.037 -0.213 0.000 0.631 124 A CB -0.466 18.406 19.000 -0.214 0.000 0.814 124 A HN 0.304 nan 8.150 nan 0.000 0.446 125 I N -1.464 118.923 120.570 -0.304 0.000 3.001 125 I HA -0.151 4.022 4.170 0.004 0.000 0.268 125 I C 2.163 177.984 176.117 -0.493 0.000 1.267 125 I CA 0.988 62.017 61.300 -0.452 0.000 1.472 125 I CB 0.043 37.739 38.000 -0.507 0.000 1.089 125 I HN 0.189 nan 8.210 nan 0.000 0.468 126 K N 0.619 120.830 120.400 -0.314 0.000 2.098 126 K HA 0.082 4.405 4.320 0.004 0.000 0.203 126 K C 2.051 178.545 176.600 -0.177 0.000 1.051 126 K CA 1.093 57.251 56.287 -0.215 0.000 0.957 126 K CB -0.220 32.211 32.500 -0.115 0.000 0.738 126 K HN 0.204 nan 8.250 nan 0.000 0.447 127 A N 0.738 123.454 122.820 -0.173 0.000 2.125 127 A HA -0.139 4.184 4.320 0.004 0.000 0.219 127 A C 0.940 178.429 177.584 -0.158 0.000 1.156 127 A CA 0.983 52.933 52.037 -0.144 0.000 0.671 127 A CB -0.309 18.606 19.000 -0.142 0.000 0.794 127 A HN 0.304 nan 8.150 nan 0.000 0.459 128 E N 0.097 120.173 120.200 -0.206 0.000 2.201 128 E HA 0.315 4.668 4.350 0.004 0.000 0.272 128 E C -0.899 175.598 176.600 -0.172 0.000 1.228 128 E CA -0.450 55.831 56.400 -0.198 0.000 1.305 128 E CB -0.216 29.336 29.700 -0.247 0.000 1.381 128 E HN 0.362 nan 8.360 nan 0.000 0.475 129 L N 2.512 123.668 121.223 -0.111 0.000 2.356 129 L HA 0.369 4.711 4.340 0.004 0.000 0.282 129 L C 0.443 177.295 176.870 -0.031 0.000 1.132 129 L CA 0.168 54.977 54.840 -0.052 0.000 0.923 129 L CB 0.625 42.664 42.059 -0.034 0.000 1.278 129 L HN 0.304 nan 8.230 nan 0.000 0.436 130 G N 3.425 112.219 108.800 -0.011 0.000 4.804 130 G HA2 0.474 4.437 3.960 0.004 0.000 0.310 130 G HA3 0.474 4.437 3.960 0.004 0.000 0.310 130 G C -0.103 174.821 174.900 0.040 0.000 1.389 130 G CA -0.050 45.052 45.100 0.003 0.000 1.106 130 G HN 0.553 nan 8.290 nan 0.000 0.595 131 V N -0.853 119.088 119.914 0.045 0.000 3.859 131 V HA -0.214 3.909 4.120 0.004 0.000 0.548 131 V C 1.516 177.684 176.094 0.124 0.000 0.687 131 V CA 0.620 62.957 62.300 0.060 0.000 2.116 131 V CB -0.589 31.254 31.823 0.033 0.000 2.502 131 V HN 1.043 nan 8.190 nan 0.000 0.523 132 G N 1.981 110.829 108.800 0.080 0.000 2.624 132 G HA2 0.388 4.351 3.960 0.004 0.000 0.292 132 G HA3 0.388 4.351 3.960 0.004 0.000 0.292 132 G C -0.285 174.613 174.900 -0.003 0.000 0.777 132 G CA 0.368 45.488 45.100 0.032 0.000 1.883 132 G HN 1.454 nan 8.290 nan 0.000 0.505 133 F N 2.010 121.955 119.950 -0.008 0.000 2.608 133 F HA 0.370 4.899 4.527 0.004 0.000 0.380 133 F C 0.778 176.595 175.800 0.029 0.000 1.083 133 F CA -1.253 56.752 58.000 0.008 0.000 1.266 133 F CB -0.089 38.908 39.000 -0.004 0.000 1.076 133 F HN 0.188 nan 8.300 nan 0.000 0.574 134 T N 3.079 117.582 114.554 -0.085 0.000 2.906 134 T HA 0.043 4.395 4.350 0.004 0.000 0.320 134 T C 1.383 175.983 174.700 -0.166 0.000 1.088 134 T CA 0.031 62.056 62.100 -0.126 0.000 1.120 134 T CB 0.391 69.255 68.868 -0.006 0.000 1.000 134 T HN 0.904 nan 8.240 nan 0.000 0.550 135 K N 2.988 123.314 120.400 -0.123 0.000 2.362 135 K HA -0.120 4.203 4.320 0.004 0.000 0.200 135 K C 1.943 178.559 176.600 0.026 0.000 1.046 135 K CA 0.820 57.080 56.287 -0.045 0.000 0.952 135 K CB -0.003 32.482 32.500 -0.024 0.000 0.753 135 K HN 0.539 nan 8.250 nan 0.000 0.466 136 Q N 1.725 121.545 119.800 0.034 0.000 2.119 136 Q HA -0.112 4.230 4.340 0.004 0.000 0.201 136 Q C 1.983 178.063 176.000 0.132 0.000 0.972 136 Q CA 1.368 57.209 55.803 0.062 0.000 0.847 136 Q CB 0.005 28.776 28.738 0.055 0.000 0.903 136 Q HN 0.327 nan 8.270 nan 0.000 0.433 137 V N 0.549 120.591 119.914 0.212 0.000 2.358 137 V HA -0.204 3.918 4.120 0.004 0.000 0.246 137 V C 2.175 178.507 176.094 0.397 0.000 1.047 137 V CA 2.005 64.529 62.300 0.374 0.000 1.035 137 V CB -0.746 31.380 31.823 0.505 0.000 0.658 137 V HN 0.471 nan 8.190 nan 0.000 0.452 138 H N -0.547 118.642 119.070 0.200 0.000 2.567 138 H HA -0.068 4.490 4.556 0.004 0.000 0.276 138 H C 1.782 177.186 175.328 0.125 0.000 1.016 138 H CA 1.150 57.300 56.048 0.169 0.000 1.186 138 H CB -0.178 29.601 29.762 0.029 0.000 1.351 138 H HN 0.454 nan 8.280 nan 0.000 0.605 139 D N -1.124 119.279 120.400 0.006 0.000 2.566 139 D HA 0.062 4.704 4.640 0.004 0.000 0.253 139 D C 2.178 178.506 176.300 0.047 0.000 0.992 139 D CA 0.939 54.908 54.000 -0.052 0.000 0.940 139 D CB 0.088 40.870 40.800 -0.031 0.000 1.095 139 D HN 0.345 nan 8.370 nan 0.000 0.480 140 A N 0.684 123.563 122.820 0.099 0.000 1.859 140 A HA -0.213 4.110 4.320 0.004 0.000 0.217 140 A C 2.174 179.814 177.584 0.094 0.000 1.198 140 A CA 1.637 53.720 52.037 0.077 0.000 0.629 140 A CB -1.554 17.499 19.000 0.088 0.000 0.830 140 A HN 0.423 nan 8.150 nan 0.000 0.446 141 W N -0.487 120.886 121.300 0.122 0.000 2.374 141 W HA 0.013 4.674 4.660 0.003 0.000 0.288 141 W C 2.710 179.318 176.519 0.149 0.000 1.218 141 W CA 1.556 58.990 57.345 0.149 0.000 1.245 141 W CB -0.074 29.491 29.460 0.175 0.000 1.126 141 W HN 0.430 nan 8.180 nan 0.000 0.545 142 A N -0.446 122.560 122.820 0.311 0.000 1.969 142 A HA -0.165 4.157 4.320 0.004 0.000 0.218 142 A C 1.847 179.519 177.584 0.145 0.000 1.169 142 A CA 1.749 53.914 52.037 0.214 0.000 0.635 142 A CB -0.473 18.586 19.000 0.097 0.000 0.810 142 A HN 0.113 nan 8.150 nan 0.000 0.445 143 K N -0.251 120.195 120.400 0.077 0.000 2.167 143 K HA -0.018 4.305 4.320 0.004 0.000 0.203 143 K C 1.930 178.521 176.600 -0.015 0.000 1.052 143 K CA 1.783 58.079 56.287 0.015 0.000 0.956 143 K CB -0.448 32.045 32.500 -0.012 0.000 0.735 143 K HN 0.518 nan 8.250 nan 0.000 0.451 144 T N -0.179 114.358 114.554 -0.029 0.000 2.698 144 T HA -0.090 4.263 4.350 0.004 0.000 0.260 144 T C 1.557 176.245 174.700 -0.020 0.000 1.044 144 T CA 1.113 63.152 62.100 -0.101 0.000 1.149 144 T CB -0.631 68.077 68.868 -0.266 0.000 0.864 144 T HN 0.159 nan 8.240 nan 0.000 0.419 145 F N 2.294 122.228 119.950 -0.027 0.000 2.307 145 F HA 0.033 4.562 4.527 0.004 0.000 0.301 145 F C 2.411 178.148 175.800 -0.104 0.000 1.076 145 F CA 0.535 58.522 58.000 -0.022 0.000 1.383 145 F CB -0.444 38.623 39.000 0.111 0.000 1.055 145 F HN 0.170 nan 8.300 nan 0.000 0.526 146 A N -0.104 122.727 122.820 0.019 0.000 1.970 146 A HA -0.005 4.318 4.320 0.004 0.000 0.216 146 A C 2.056 179.529 177.584 -0.184 0.000 1.170 146 A CA 1.603 53.589 52.037 -0.085 0.000 0.645 146 A CB -0.664 18.329 19.000 -0.012 0.000 0.816 146 A HN 0.438 nan 8.150 nan 0.000 0.447 147 I N -1.285 119.180 120.570 -0.175 0.000 4.070 147 I HA 0.041 4.214 4.170 0.004 0.000 0.328 147 I C 1.354 177.322 176.117 -0.248 0.000 1.298 147 I CA 0.223 61.405 61.300 -0.196 0.000 1.173 147 I CB 0.683 38.602 38.000 -0.136 0.000 1.051 147 I HN 0.052 nan 8.210 nan 0.000 0.409 148 V N 0.992 120.728 119.914 -0.296 0.000 3.125 148 V HA -0.078 4.044 4.120 0.004 0.000 0.249 148 V C 1.154 176.973 176.094 -0.458 0.000 1.113 148 V CA 0.310 62.410 62.300 -0.333 0.000 1.106 148 V CB -0.418 31.231 31.823 -0.291 0.000 0.768 148 V HN 0.545 nan 8.190 nan 0.000 0.468 149 Q N 1.867 121.286 119.800 -0.635 0.000 2.385 149 Q HA 0.161 4.503 4.340 0.004 0.000 0.273 149 Q C 0.936 176.559 176.000 -0.629 0.000 1.281 149 Q CA 0.707 55.992 55.803 -0.863 0.000 0.952 149 Q CB -0.904 26.882 28.738 -1.586 0.000 1.419 149 Q HN 0.452 nan 8.270 nan 0.000 0.472 150 G N 2.429 110.979 108.800 -0.417 0.000 2.421 150 G HA2 -0.320 3.642 3.960 0.004 0.000 0.300 150 G HA3 -0.320 3.642 3.960 0.004 0.000 0.300 150 G C 0.505 175.267 174.900 -0.229 0.000 0.974 150 G CA -0.035 44.909 45.100 -0.261 0.000 1.062 150 G HN 1.188 nan 8.290 nan 0.000 0.514 151 V N -0.155 119.607 119.914 -0.253 0.000 4.288 151 V HA -0.372 3.750 4.120 0.004 0.000 0.203 151 V C 1.881 177.832 176.094 -0.238 0.000 0.611 151 V CA 1.986 64.162 62.300 -0.208 0.000 0.871 151 V CB -1.301 30.466 31.823 -0.093 0.000 0.883 151 V HN 2.047 nan 8.190 nan 0.000 0.957 152 L N -3.346 117.682 121.223 -0.325 0.000 5.259 152 L HA -0.338 4.005 4.340 0.004 0.000 0.412 152 L C 1.474 178.091 176.870 -0.422 0.000 0.876 152 L CA 2.752 57.352 54.840 -0.400 0.000 1.762 152 L CB -1.229 40.587 42.059 -0.406 0.000 1.441 152 L HN 0.506 nan 8.230 nan 0.000 0.615 153 I N -0.019 120.401 120.570 -0.250 0.000 2.193 153 I HA -0.190 3.982 4.170 0.004 0.000 0.240 153 I C 2.201 178.398 176.117 0.132 0.000 1.084 153 I CA 1.568 62.798 61.300 -0.117 0.000 1.365 153 I CB -0.374 37.556 38.000 -0.116 0.000 1.064 153 I HN 0.556 nan 8.210 nan 0.000 0.410 154 T N 0.330 114.934 114.554 0.083 0.000 3.485 154 T HA -0.393 3.960 4.350 0.004 0.000 0.120 154 T C 0.819 175.579 174.700 0.100 0.000 1.733 154 T CA 1.972 64.133 62.100 0.103 0.000 0.863 154 T CB -0.520 68.443 68.868 0.159 0.000 0.967 154 T HN 0.139 nan 8.240 nan 0.000 0.405 155 K N 1.738 122.192 120.400 0.091 0.000 2.206 155 K HA 0.279 4.602 4.320 0.004 0.000 0.268 155 K C -0.425 176.158 176.600 -0.030 0.000 1.111 155 K CA 0.106 56.403 56.287 0.017 0.000 0.955 155 K CB -0.331 32.154 32.500 -0.025 0.000 1.406 155 K HN 0.751 nan 8.250 nan 0.000 0.427 156 H N -0.014 119.044 119.070 -0.020 0.000 3.854 156 H HA 0.265 4.823 4.556 0.005 0.000 0.264 156 H C -0.416 174.889 175.328 -0.038 0.000 1.170 156 H CA -0.040 55.993 56.048 -0.025 0.000 1.167 156 H CB 1.139 30.883 29.762 -0.031 0.000 1.558 156 H HN 0.513 nan 8.280 nan 0.000 0.751 157 A N 1.541 124.393 122.820 0.052 0.000 2.269 157 A HA 0.537 4.860 4.320 0.004 0.000 0.302 157 A C 0.509 178.089 177.584 -0.007 0.000 1.266 157 A CA -0.257 51.781 52.037 0.002 0.000 0.894 157 A CB 0.061 19.042 19.000 -0.031 0.000 1.147 157 A HN 0.345 nan 8.150 nan 0.000 0.537 158 S N 0.000 115.695 115.700 -0.008 0.000 2.498 158 S HA 0.000 4.473 4.470 0.004 0.000 0.327 158 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 158 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517