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 1ns5_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLQLVAVGTK XPDWVQTGFT EYLRRFPKDX PFELIEIPAG KRGKNADIKR DATA SEQUENCE ILDKEGEQXL AAAGKNRIVT LDIPGKPWDT PQLAAELERW KLDGRDVSLL DATA SEQUENCE IGGPEGLSPA CKAAAEQSWS LSALTLPHPL VRVLVAESLY RAWSITTNHP DATA SEQUENCE YH 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.556 176.600 -0.074 0.000 0.988 2 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 2 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 3 L N 3.322 124.456 121.223 -0.148 0.000 2.296 3 L HA 0.476 4.816 4.340 -0.000 0.000 0.286 3 L C -0.489 176.116 176.870 -0.441 0.000 1.023 3 L CA -0.604 54.080 54.840 -0.260 0.000 0.812 3 L CB 1.714 43.618 42.059 -0.257 0.000 1.223 3 L HN 0.613 nan 8.230 nan 0.000 0.421 4 Q N 4.096 123.682 119.800 -0.357 0.000 2.309 4 Q HA 0.451 4.791 4.340 -0.000 0.000 0.270 4 Q C -1.586 174.254 176.000 -0.267 0.000 1.023 4 Q CA -0.585 55.031 55.803 -0.311 0.000 0.758 4 Q CB 1.914 30.542 28.738 -0.183 0.000 1.247 4 Q HN 0.638 nan 8.270 nan 0.000 0.455 5 L N 4.218 125.277 121.223 -0.273 0.000 2.290 5 L HA 0.382 4.721 4.340 -0.000 0.000 0.284 5 L C -0.725 176.100 176.870 -0.076 0.000 1.078 5 L CA -0.618 54.148 54.840 -0.123 0.000 0.815 5 L CB 1.379 43.427 42.059 -0.018 0.000 1.162 5 L HN 0.475 nan 8.230 nan 0.000 0.435 6 V N 4.200 124.079 119.914 -0.057 0.000 2.293 6 V HA 0.590 4.710 4.120 -0.000 0.000 0.275 6 V C 0.136 176.221 176.094 -0.015 0.000 1.021 6 V CA -0.414 61.861 62.300 -0.042 0.000 0.815 6 V CB 1.115 32.910 31.823 -0.046 0.000 1.025 6 V HN 0.817 nan 8.190 nan 0.000 0.448 7 A N 4.606 127.425 122.820 -0.002 0.000 2.393 7 A HA 0.824 5.144 4.320 -0.000 0.000 0.306 7 A C -0.632 176.961 177.584 0.014 0.000 1.050 7 A CA -0.594 51.488 52.037 0.075 0.000 0.724 7 A CB 1.740 20.808 19.000 0.113 0.000 1.248 7 A HN 0.516 nan 8.150 nan 0.000 0.424 8 V N 1.653 121.556 119.914 -0.019 0.000 2.572 8 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 8 V C 0.940 176.789 176.094 -0.408 0.000 1.039 8 V CA 1.409 63.603 62.300 -0.178 0.000 1.055 8 V CB 0.394 32.120 31.823 -0.160 0.000 0.969 8 V HN 1.990 nan 8.190 nan 0.000 0.482 9 G N 3.439 112.077 108.800 -0.270 0.000 2.764 9 G HA2 0.134 4.094 3.960 -0.000 0.000 0.678 9 G HA3 0.134 4.094 3.960 -0.000 0.000 0.678 9 G C -0.134 174.662 174.900 -0.174 0.000 1.341 9 G CA -0.182 44.756 45.100 -0.270 0.000 0.836 9 G HN 1.153 nan 8.290 nan 0.000 0.632 10 T N -2.054 112.421 114.554 -0.130 0.000 3.091 10 T HA 0.450 4.800 4.350 -0.000 0.000 0.277 10 T C 0.657 175.306 174.700 -0.086 0.000 0.996 10 T CA 0.293 62.336 62.100 -0.096 0.000 0.897 10 T CB 0.408 69.233 68.868 -0.072 0.000 1.109 10 T HN 0.638 nan 8.240 nan 0.000 0.534 14 D N -0.206 120.168 120.400 -0.042 0.000 2.149 14 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 14 D C 1.592 177.925 176.300 0.056 0.000 0.990 14 D CA 1.342 55.351 54.000 0.014 0.000 0.839 14 D CB -0.063 40.779 40.800 0.070 0.000 0.948 14 D HN 0.605 nan 8.370 nan 0.000 0.460 15 W N 1.116 122.440 121.300 0.040 0.000 2.363 15 W HA -0.128 4.531 4.660 -0.000 0.000 0.296 15 W C 1.451 178.011 176.519 0.069 0.000 1.212 15 W CA 0.420 57.793 57.345 0.047 0.000 1.260 15 W CB -1.080 28.404 29.460 0.040 0.000 1.131 15 W HN -0.182 nan 8.180 nan 0.000 0.530 16 V N 2.345 121.814 119.914 -0.741 0.000 2.295 16 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 16 V C 2.847 178.848 176.094 -0.156 0.000 1.049 16 V CA 2.561 64.466 62.300 -0.658 0.000 1.024 16 V CB -1.150 30.145 31.823 -0.880 0.000 0.648 16 V HN 0.191 nan 8.190 nan 0.000 0.447 17 Q N -0.278 119.449 119.800 -0.121 0.000 2.061 17 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 17 Q C 2.360 178.440 176.000 0.133 0.000 0.984 17 Q CA 2.210 58.039 55.803 0.043 0.000 0.846 17 Q CB -0.506 28.240 28.738 0.013 0.000 0.902 17 Q HN 0.636 nan 8.270 nan 0.000 0.421 18 T N 0.272 114.882 114.554 0.094 0.000 2.652 18 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 18 T C 1.819 176.575 174.700 0.093 0.000 1.039 18 T CA 1.407 63.562 62.100 0.092 0.000 1.153 18 T CB -0.716 68.215 68.868 0.106 0.000 0.863 18 T HN 0.581 nan 8.240 nan 0.000 0.428 19 G N 0.452 109.349 108.800 0.162 0.000 2.422 19 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.218 19 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.218 19 G C 1.377 176.417 174.900 0.234 0.000 1.146 19 G CA 0.500 45.714 45.100 0.190 0.000 0.769 19 G HN 0.471 nan 8.290 nan 0.000 0.547 20 F N 2.683 122.696 119.950 0.104 0.000 2.102 20 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 20 F C 2.973 178.825 175.800 0.086 0.000 1.105 20 F CA 2.403 60.478 58.000 0.126 0.000 1.239 20 F CB -0.581 38.463 39.000 0.073 0.000 0.991 20 F HN 0.200 nan 8.300 nan 0.000 0.474 21 T N -2.390 112.152 114.554 -0.019 0.000 3.055 21 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 21 T C 1.772 176.338 174.700 -0.224 0.000 1.111 21 T CA 0.977 62.980 62.100 -0.163 0.000 1.118 21 T CB -0.658 68.209 68.868 -0.001 0.000 0.909 21 T HN 0.600 nan 8.240 nan 0.000 0.501 22 E N -0.003 120.052 120.200 -0.243 0.000 2.160 22 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 22 E C 1.358 177.568 176.600 -0.650 0.000 0.991 22 E CA 1.318 57.456 56.400 -0.437 0.000 0.810 22 E CB -0.264 29.121 29.700 -0.524 0.000 0.742 22 E HN 0.753 nan 8.360 nan 0.000 0.466 23 Y N -0.133 119.974 120.300 -0.322 0.000 2.396 23 Y HA 0.079 4.628 4.550 -0.000 0.000 0.292 23 Y C 2.120 177.725 175.900 -0.492 0.000 1.128 23 Y CA 0.587 58.409 58.100 -0.463 0.000 1.194 23 Y CB -0.398 37.861 38.460 -0.335 0.000 1.124 23 Y HN 0.053 nan 8.280 nan 0.000 0.543 24 L N 0.414 121.391 121.223 -0.409 0.000 2.043 24 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 24 L C 2.241 179.028 176.870 -0.138 0.000 1.075 24 L CA 1.809 56.413 54.840 -0.395 0.000 0.752 24 L CB -0.188 41.602 42.059 -0.448 0.000 0.891 24 L HN 0.131 nan 8.230 nan 0.000 0.432 25 R N -0.588 119.788 120.500 -0.206 0.000 2.237 25 R HA -0.082 4.257 4.340 -0.000 0.000 0.219 25 R C 2.169 178.339 176.300 -0.217 0.000 1.080 25 R CA 0.939 56.941 56.100 -0.164 0.000 0.995 25 R CB -0.132 30.070 30.300 -0.162 0.000 0.875 25 R HN 0.480 nan 8.270 nan 0.000 0.462 26 R N -0.536 119.732 120.500 -0.387 0.000 2.236 26 R HA 0.027 4.367 4.340 -0.000 0.000 0.208 26 R C 0.045 176.014 176.300 -0.551 0.000 1.036 26 R CA 0.233 55.981 56.100 -0.586 0.000 1.001 26 R CB 0.031 29.588 30.300 -1.238 0.000 0.896 26 R HN -0.007 nan 8.270 nan 0.000 0.464 27 F N 2.675 122.363 119.950 -0.437 0.000 2.518 27 F HA 0.098 4.625 4.527 -0.000 0.000 0.359 27 F C -1.283 174.277 175.800 -0.401 0.000 1.118 27 F CA -2.147 55.563 58.000 -0.485 0.000 1.287 27 F CB 0.116 38.947 39.000 -0.281 0.000 1.132 27 F HN -0.064 nan 8.300 nan 0.000 0.587 28 P HA 0.088 nan 4.420 nan 0.000 0.276 28 P C -0.001 177.285 177.300 -0.023 0.000 1.252 28 P CA -0.480 62.533 63.100 -0.144 0.000 0.802 28 P CB 0.914 32.561 31.700 -0.089 0.000 1.035 29 K N 0.151 120.557 120.400 0.009 0.000 2.211 29 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 29 K C 1.002 177.627 176.600 0.042 0.000 1.047 29 K CA 1.182 57.484 56.287 0.025 0.000 0.935 29 K CB -0.573 31.943 32.500 0.027 0.000 0.728 29 K HN 0.672 nan 8.250 nan 0.000 0.452 33 F N 1.630 121.424 119.950 -0.260 0.000 2.496 33 F HA 0.525 5.051 4.527 -0.000 0.000 0.341 33 F C -0.094 175.592 175.800 -0.191 0.000 1.134 33 F CA -0.061 57.700 58.000 -0.399 0.000 0.968 33 F CB 1.542 40.012 39.000 -0.883 0.000 1.205 33 F HN 0.177 nan 8.300 nan 0.000 0.436 34 E N 4.814 124.832 120.200 -0.304 0.000 2.299 34 E HA 0.543 4.893 4.350 -0.000 0.000 0.265 34 E C -1.855 174.686 176.600 -0.098 0.000 0.911 34 E CA -1.331 55.004 56.400 -0.109 0.000 0.789 34 E CB 3.091 32.736 29.700 -0.092 0.000 1.246 34 E HN 0.498 nan 8.360 nan 0.000 0.427 35 L N 2.060 123.314 121.223 0.052 0.000 2.365 35 L HA 0.554 4.894 4.340 -0.000 0.000 0.273 35 L C -1.572 175.302 176.870 0.006 0.000 1.000 35 L CA -0.346 54.533 54.840 0.064 0.000 0.819 35 L CB 1.321 43.489 42.059 0.181 0.000 1.284 35 L HN 0.509 nan 8.230 nan 0.000 0.418 36 I N 4.091 124.646 120.570 -0.025 0.000 2.418 36 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 36 I C -0.505 175.589 176.117 -0.038 0.000 1.008 36 I CA -0.545 60.736 61.300 -0.031 0.000 1.104 36 I CB 1.739 39.716 38.000 -0.040 0.000 1.264 36 I HN 0.597 nan 8.210 nan 0.000 0.438 37 E N 6.328 126.503 120.200 -0.041 0.000 2.227 37 E HA 0.443 4.793 4.350 -0.000 0.000 0.282 37 E C -0.781 175.787 176.600 -0.053 0.000 1.015 37 E CA -0.705 55.663 56.400 -0.054 0.000 0.823 37 E CB 2.036 31.698 29.700 -0.064 0.000 1.081 37 E HN 0.320 nan 8.360 nan 0.000 0.396 38 I N 4.265 124.799 120.570 -0.060 0.000 2.359 38 I HA 0.267 4.436 4.170 -0.000 0.000 0.294 38 I C -2.224 173.849 176.117 -0.072 0.000 0.987 38 I CA -3.115 58.151 61.300 -0.057 0.000 1.225 38 I CB 0.761 38.730 38.000 -0.051 0.000 1.366 38 I HN 0.183 nan 8.210 nan 0.000 0.466 39 P HA 0.127 nan 4.420 nan 0.000 0.268 39 P C -0.414 176.842 177.300 -0.073 0.000 1.204 39 P CA -0.254 62.807 63.100 -0.066 0.000 0.768 39 P CB 0.559 32.229 31.700 -0.050 0.000 0.842 40 A N 3.544 126.313 122.820 -0.086 0.000 2.440 40 A HA 0.499 4.819 4.320 -0.000 0.000 0.251 40 A C 1.021 178.570 177.584 -0.059 0.000 1.089 40 A CA 0.160 52.148 52.037 -0.083 0.000 0.779 40 A CB -0.398 18.543 19.000 -0.098 0.000 1.022 40 A HN 0.616 nan 8.150 nan 0.000 0.492 41 G N 1.728 110.498 108.800 -0.050 0.000 2.491 41 G HA2 0.374 4.334 3.960 -0.000 0.000 0.238 41 G HA3 0.374 4.334 3.960 -0.000 0.000 0.238 41 G C -0.035 174.843 174.900 -0.037 0.000 1.277 41 G CA -0.535 44.542 45.100 -0.039 0.000 0.851 41 G HN 0.634 nan 8.290 nan 0.000 0.573 42 K N 1.350 121.731 120.400 -0.030 0.000 2.349 42 K HA 0.117 4.437 4.320 -0.000 0.000 0.288 42 K C 0.390 176.975 176.600 -0.024 0.000 1.058 42 K CA -0.094 56.177 56.287 -0.027 0.000 0.953 42 K CB 1.334 33.820 32.500 -0.023 0.000 0.997 42 K HN 0.387 nan 8.250 nan 0.000 0.477 43 R N 1.672 122.158 120.500 -0.023 0.000 4.231 43 R HA 0.148 4.488 4.340 -0.000 0.000 0.250 43 R C 0.717 177.007 176.300 -0.016 0.000 1.600 43 R CA -0.169 55.919 56.100 -0.020 0.000 1.523 43 R CB 0.242 30.530 30.300 -0.020 0.000 1.422 43 R HN 0.736 nan 8.270 nan 0.000 0.759 44 G N 0.737 109.528 108.800 -0.015 0.000 2.631 44 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.271 44 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.271 44 G C 0.731 175.625 174.900 -0.011 0.000 1.302 44 G CA -0.523 44.569 45.100 -0.012 0.000 1.002 44 G HN 0.364 nan 8.290 nan 0.000 0.519 45 K N -0.168 120.226 120.400 -0.009 0.000 2.057 45 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 45 K C 0.737 177.332 176.600 -0.008 0.000 1.049 45 K CA 1.217 57.499 56.287 -0.008 0.000 0.931 45 K CB -0.253 32.243 32.500 -0.007 0.000 0.714 45 K HN 0.365 nan 8.250 nan 0.000 0.440 46 N N 0.984 119.679 118.700 -0.008 0.000 2.328 46 N HA 0.202 4.941 4.740 -0.000 0.000 0.247 46 N C -0.590 174.915 175.510 -0.008 0.000 1.165 46 N CA 0.045 53.090 53.050 -0.008 0.000 0.873 46 N CB 0.945 39.428 38.487 -0.007 0.000 1.125 46 N HN 0.286 nan 8.380 nan 0.000 0.513 47 A N 0.316 123.130 122.820 -0.010 0.000 2.316 47 A HA 0.244 4.564 4.320 -0.000 0.000 0.284 47 A C -0.069 177.509 177.584 -0.011 0.000 1.115 47 A CA -0.364 51.667 52.037 -0.011 0.000 0.812 47 A CB 0.637 19.629 19.000 -0.013 0.000 1.064 47 A HN 0.048 nan 8.150 nan 0.000 0.489 48 D N 2.470 122.864 120.400 -0.011 0.000 2.380 48 D HA 0.155 4.794 4.640 -0.000 0.000 0.230 48 D C 1.658 177.951 176.300 -0.012 0.000 1.154 48 D CA -0.554 53.439 54.000 -0.010 0.000 0.859 48 D CB 0.313 41.108 40.800 -0.009 0.000 1.045 48 D HN 0.378 nan 8.370 nan 0.000 0.495 49 I N 1.862 122.425 120.570 -0.012 0.000 2.236 49 I HA -0.294 3.875 4.170 -0.000 0.000 0.249 49 I C 1.376 177.485 176.117 -0.013 0.000 1.102 49 I CA 1.269 62.561 61.300 -0.013 0.000 1.365 49 I CB -0.676 37.317 38.000 -0.012 0.000 1.051 49 I HN 0.275 nan 8.210 nan 0.000 0.420 50 K N 0.862 121.255 120.400 -0.011 0.000 2.057 50 K HA -0.135 4.184 4.320 -0.000 0.000 0.206 50 K C 2.344 178.937 176.600 -0.012 0.000 1.050 50 K CA 1.403 57.684 56.287 -0.011 0.000 0.935 50 K CB -0.167 32.328 32.500 -0.009 0.000 0.715 50 K HN 0.213 nan 8.250 nan 0.000 0.439 51 R N 0.679 121.171 120.500 -0.012 0.000 2.092 51 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 51 R C 2.070 178.361 176.300 -0.015 0.000 1.119 51 R CA 0.924 57.017 56.100 -0.013 0.000 0.970 51 R CB -0.285 30.008 30.300 -0.012 0.000 0.864 51 R HN 0.062 nan 8.270 nan 0.000 0.440 52 I N 0.042 120.602 120.570 -0.017 0.000 2.179 52 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 52 I C 1.962 178.066 176.117 -0.022 0.000 1.088 52 I CA 1.079 62.367 61.300 -0.020 0.000 1.357 52 I CB -0.606 37.380 38.000 -0.022 0.000 1.051 52 I HN 0.126 nan 8.210 nan 0.000 0.409 53 L N 0.360 121.572 121.223 -0.020 0.000 2.046 53 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 53 L C 2.025 178.883 176.870 -0.019 0.000 1.077 53 L CA 1.879 56.707 54.840 -0.020 0.000 0.747 53 L CB -0.831 41.218 42.059 -0.017 0.000 0.896 53 L HN 0.223 nan 8.230 nan 0.000 0.432 54 D N -0.570 119.820 120.400 -0.016 0.000 2.123 54 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 54 D C 2.137 178.427 176.300 -0.017 0.000 0.992 54 D CA 1.195 55.186 54.000 -0.015 0.000 0.833 54 D CB -0.009 40.783 40.800 -0.013 0.000 0.954 54 D HN 0.183 nan 8.370 nan 0.000 0.455 55 K N 1.303 121.692 120.400 -0.019 0.000 2.025 55 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 55 K C 1.839 178.425 176.600 -0.024 0.000 1.049 55 K CA 1.187 57.462 56.287 -0.020 0.000 0.933 55 K CB -0.203 32.285 32.500 -0.021 0.000 0.714 55 K HN 0.079 nan 8.250 nan 0.000 0.438 56 E N -0.783 119.401 120.200 -0.027 0.000 2.070 56 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 56 E C 1.967 178.551 176.600 -0.027 0.000 1.004 56 E CA 1.349 57.730 56.400 -0.031 0.000 0.805 56 E CB -0.409 29.270 29.700 -0.035 0.000 0.744 56 E HN 0.560 nan 8.360 nan 0.000 0.451 57 G N 0.875 109.661 108.800 -0.022 0.000 2.418 57 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.217 57 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.217 57 G C 1.266 176.154 174.900 -0.020 0.000 1.158 57 G CA 0.783 45.871 45.100 -0.020 0.000 0.771 57 G HN 0.221 nan 8.290 nan 0.000 0.545 58 E N 0.223 120.411 120.200 -0.020 0.000 2.085 58 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 58 E C 1.555 178.142 176.600 -0.021 0.000 0.994 58 E CA 0.544 56.933 56.400 -0.019 0.000 0.801 58 E CB -0.011 29.678 29.700 -0.018 0.000 0.743 58 E HN 0.563 nan 8.360 nan 0.000 0.453 62 A N 0.756 123.561 122.820 -0.026 0.000 1.930 62 A HA 0.067 4.386 4.320 -0.000 0.000 0.217 62 A C 2.294 179.860 177.584 -0.029 0.000 1.175 62 A CA 1.983 54.005 52.037 -0.025 0.000 0.627 62 A CB -0.384 18.602 19.000 -0.023 0.000 0.815 62 A HN 0.383 nan 8.150 nan 0.000 0.443 63 A N -0.263 122.538 122.820 -0.032 0.000 1.969 63 A HA 0.223 4.543 4.320 -0.000 0.000 0.218 63 A C 2.400 179.958 177.584 -0.043 0.000 1.169 63 A CA 1.830 53.845 52.037 -0.036 0.000 0.635 63 A CB -0.754 18.223 19.000 -0.038 0.000 0.810 63 A HN 0.977 nan 8.150 nan 0.000 0.445 64 A N -1.318 121.476 122.820 -0.044 0.000 2.016 64 A HA 0.398 4.718 4.320 -0.000 0.000 0.217 64 A C 2.021 179.576 177.584 -0.048 0.000 1.162 64 A CA 1.574 53.579 52.037 -0.052 0.000 0.662 64 A CB -1.188 17.780 19.000 -0.053 0.000 0.812 64 A HN 1.933 nan 8.150 nan 0.000 0.450 65 G N -0.108 108.669 108.800 -0.038 0.000 2.596 65 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.295 65 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.295 65 G C 0.574 175.454 174.900 -0.034 0.000 1.240 65 G CA 0.438 45.519 45.100 -0.033 0.000 0.985 65 G HN 0.331 nan 8.290 nan 0.000 0.555 66 K N 1.972 122.353 120.400 -0.032 0.000 2.476 66 K HA 0.086 4.406 4.320 -0.000 0.000 0.196 66 K C 1.060 177.636 176.600 -0.040 0.000 1.025 66 K CA 0.033 56.301 56.287 -0.030 0.000 1.138 66 K CB -0.588 31.898 32.500 -0.023 0.000 0.860 66 K HN 0.530 nan 8.250 nan 0.000 0.515 67 N N 1.860 120.528 118.700 -0.053 0.000 2.381 67 N HA -0.038 4.702 4.740 -0.000 0.000 0.241 67 N C 0.234 175.693 175.510 -0.086 0.000 1.279 67 N CA -0.112 52.893 53.050 -0.074 0.000 0.896 67 N CB 0.514 38.946 38.487 -0.093 0.000 1.118 67 N HN 0.044 nan 8.380 nan 0.000 0.438 68 R N 2.064 122.493 120.500 -0.118 0.000 2.484 68 R HA 0.038 4.378 4.340 -0.000 0.000 0.293 68 R C -0.708 175.485 176.300 -0.178 0.000 1.023 68 R CA 0.047 56.057 56.100 -0.150 0.000 1.037 68 R CB 0.195 30.357 30.300 -0.231 0.000 0.951 68 R HN 0.443 nan 8.270 nan 0.000 0.418 69 I N 6.151 126.649 120.570 -0.121 0.000 2.312 69 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 69 I C -0.328 175.743 176.117 -0.076 0.000 1.008 69 I CA -0.614 60.627 61.300 -0.098 0.000 1.226 69 I CB 1.542 39.510 38.000 -0.054 0.000 1.371 69 I HN 0.373 nan 8.210 nan 0.000 0.468 70 V N 5.820 125.685 119.914 -0.081 0.000 2.409 70 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 70 V C 0.414 176.552 176.094 0.072 0.000 1.020 70 V CA -0.656 61.664 62.300 0.033 0.000 0.848 70 V CB 1.857 33.716 31.823 0.061 0.000 0.990 70 V HN 0.851 nan 8.190 nan 0.000 0.430 71 T N 3.118 117.718 114.554 0.077 0.000 2.907 71 T HA 0.721 5.071 4.350 -0.000 0.000 0.284 71 T C -0.428 174.309 174.700 0.061 0.000 1.004 71 T CA -0.629 61.499 62.100 0.047 0.000 1.063 71 T CB 1.249 70.127 68.868 0.016 0.000 0.992 71 T HN 0.342 nan 8.240 nan 0.000 0.483 72 L N 2.699 123.921 121.223 -0.002 0.000 2.260 72 L HA 0.545 4.885 4.340 -0.000 0.000 0.289 72 L C -0.211 176.607 176.870 -0.087 0.000 1.057 72 L CA -0.184 54.599 54.840 -0.095 0.000 0.811 72 L CB 0.680 42.623 42.059 -0.193 0.000 1.184 72 L HN 0.760 nan 8.230 nan 0.000 0.429 73 D N 2.055 122.404 120.400 -0.086 0.000 2.837 73 D HA 0.289 4.929 4.640 -0.000 0.000 0.220 73 D C 0.692 176.949 176.300 -0.070 0.000 1.236 73 D CA -0.550 53.412 54.000 -0.063 0.000 0.838 73 D CB 1.794 42.572 40.800 -0.037 0.000 1.647 73 D HN 0.271 nan 8.370 nan 0.000 0.486 74 I N 2.337 122.872 120.570 -0.058 0.000 2.423 74 I HA -0.096 4.073 4.170 -0.000 0.000 0.254 74 I C -0.809 175.283 176.117 -0.041 0.000 1.151 74 I CA 0.720 61.989 61.300 -0.051 0.000 1.421 74 I CB -0.728 37.250 38.000 -0.037 0.000 1.079 74 I HN 0.369 nan 8.210 nan 0.000 0.431 75 P HA 0.069 nan 4.420 nan 0.000 0.245 75 P C 0.777 178.050 177.300 -0.044 0.000 1.212 75 P CA 0.286 63.367 63.100 -0.031 0.000 0.774 75 P CB -0.191 31.497 31.700 -0.021 0.000 0.999 76 G N 0.610 109.372 108.800 -0.063 0.000 2.611 76 G HA2 0.118 4.078 3.960 -0.000 0.000 0.273 76 G HA3 0.118 4.078 3.960 -0.000 0.000 0.273 76 G C -0.106 174.702 174.900 -0.154 0.000 1.305 76 G CA -0.526 44.511 45.100 -0.104 0.000 1.010 76 G HN -0.091 nan 8.290 nan 0.000 0.509 77 K N 1.380 121.587 120.400 -0.322 0.000 2.416 77 K HA 0.133 4.453 4.320 -0.000 0.000 0.283 77 K C -2.064 174.324 176.600 -0.352 0.000 1.037 77 K CA -1.481 54.554 56.287 -0.419 0.000 0.995 77 K CB 1.414 33.441 32.500 -0.788 0.000 0.938 77 K HN 0.223 nan 8.250 nan 0.000 0.475 78 P HA 0.030 nan 4.420 nan 0.000 0.220 78 P C -0.505 176.906 177.300 0.185 0.000 1.806 78 P CA -0.477 62.659 63.100 0.060 0.000 0.976 78 P CB -0.052 31.684 31.700 0.060 0.000 1.952 79 W N 2.847 124.243 121.300 0.161 0.000 2.257 79 W HA 0.012 4.671 4.660 -0.000 0.000 0.337 79 W C 0.833 177.392 176.519 0.067 0.000 1.321 79 W CA 0.132 57.492 57.345 0.025 0.000 1.267 79 W CB -0.190 29.157 29.460 -0.189 0.000 1.187 79 W HN 0.326 nan 8.180 nan 0.000 0.565 80 D N 0.219 120.759 120.400 0.234 0.000 2.451 80 D HA 0.154 4.794 4.640 -0.000 0.000 0.259 80 D C 1.014 177.352 176.300 0.063 0.000 1.201 80 D CA -0.357 53.727 54.000 0.141 0.000 1.028 80 D CB 0.122 40.978 40.800 0.093 0.000 1.095 80 D HN 0.165 nan 8.370 nan 0.000 0.539 81 T N -0.159 114.412 114.554 0.027 0.000 2.708 81 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 81 T C -1.057 173.543 174.700 -0.166 0.000 1.037 81 T CA 1.757 63.814 62.100 -0.071 0.000 1.146 81 T CB -1.021 67.783 68.868 -0.107 0.000 0.865 81 T HN 0.447 nan 8.240 nan 0.000 0.435 82 P HA -0.097 nan 4.420 nan 0.000 0.216 82 P C 1.598 178.765 177.300 -0.221 0.000 1.153 82 P CA 1.272 64.274 63.100 -0.164 0.000 0.858 82 P CB -0.092 31.551 31.700 -0.095 0.000 0.789 83 Q N -1.291 118.382 119.800 -0.211 0.000 2.119 83 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 83 Q C 2.080 177.710 176.000 -0.617 0.000 0.972 83 Q CA 0.885 56.483 55.803 -0.340 0.000 0.847 83 Q CB -0.737 27.861 28.738 -0.233 0.000 0.903 83 Q HN 0.168 nan 8.270 nan 0.000 0.433 84 L N 0.618 121.528 121.223 -0.521 0.000 2.093 84 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 84 L C 2.148 178.635 176.870 -0.638 0.000 1.085 84 L CA 1.820 56.244 54.840 -0.692 0.000 0.755 84 L CB -0.709 41.107 42.059 -0.405 0.000 0.904 84 L HN 0.117 nan 8.230 nan 0.000 0.435 85 A N -0.490 122.066 122.820 -0.440 0.000 1.902 85 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 85 A C 2.460 179.791 177.584 -0.422 0.000 1.181 85 A CA 1.826 53.636 52.037 -0.378 0.000 0.623 85 A CB -1.163 17.663 19.000 -0.289 0.000 0.818 85 A HN 0.541 nan 8.150 nan 0.000 0.443 86 A N -0.438 122.124 122.820 -0.430 0.000 1.933 86 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 86 A C 1.930 179.177 177.584 -0.562 0.000 1.175 86 A CA 1.749 53.539 52.037 -0.412 0.000 0.628 86 A CB -0.400 18.393 19.000 -0.344 0.000 0.814 86 A HN 0.477 nan 8.150 nan 0.000 0.444 87 E N -0.465 119.221 120.200 -0.858 0.000 2.072 87 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 87 E C 1.962 177.690 176.600 -1.454 0.000 0.985 87 E CA 1.004 56.678 56.400 -1.210 0.000 0.801 87 E CB -0.605 28.056 29.700 -1.732 0.000 0.750 87 E HN 0.502 nan 8.360 nan 0.000 0.452 88 L N 1.972 122.498 121.223 -1.163 0.000 2.042 88 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 88 L C 1.989 178.651 176.870 -0.346 0.000 1.076 88 L CA 1.784 56.191 54.840 -0.721 0.000 0.749 88 L CB -0.391 41.453 42.059 -0.358 0.000 0.893 88 L HN -0.036 nan 8.230 nan 0.000 0.432 89 E N -0.356 119.648 120.200 -0.327 0.000 2.077 89 E HA -0.270 4.079 4.350 -0.000 0.000 0.193 89 E C 2.305 178.825 176.600 -0.133 0.000 0.989 89 E CA 1.236 57.526 56.400 -0.184 0.000 0.800 89 E CB -0.393 29.196 29.700 -0.184 0.000 0.746 89 E HN 0.535 nan 8.360 nan 0.000 0.452 90 R N 0.169 120.545 120.500 -0.208 0.000 2.083 90 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 90 R C 2.107 178.478 176.300 0.119 0.000 1.137 90 R CA 1.632 57.689 56.100 -0.071 0.000 0.951 90 R CB -0.196 30.037 30.300 -0.111 0.000 0.851 90 R HN 0.176 nan 8.270 nan 0.000 0.434 91 W N 1.178 122.443 121.300 -0.058 0.000 2.358 91 W HA -0.095 4.565 4.660 -0.000 0.000 0.303 91 W C 2.040 178.553 176.519 -0.009 0.000 1.208 91 W CA 0.775 58.105 57.345 -0.026 0.000 1.274 91 W CB -0.775 28.672 29.460 -0.021 0.000 1.138 91 W HN 0.159 nan 8.180 nan 0.000 0.515 92 K N 0.103 120.623 120.400 0.199 0.000 2.097 92 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 92 K C 2.034 178.686 176.600 0.086 0.000 1.049 92 K CA 1.274 57.636 56.287 0.126 0.000 0.933 92 K CB -0.697 31.852 32.500 0.082 0.000 0.717 92 K HN 0.115 nan 8.250 nan 0.000 0.442 93 L N 0.981 122.245 121.223 0.068 0.000 2.275 93 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 93 L C 2.295 179.198 176.870 0.054 0.000 1.119 93 L CA 0.809 55.677 54.840 0.046 0.000 0.790 93 L CB -0.331 41.744 42.059 0.028 0.000 0.919 93 L HN 0.304 nan 8.230 nan 0.000 0.443 94 D N -0.133 120.314 120.400 0.078 0.000 2.123 94 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 94 D C 1.724 178.050 176.300 0.044 0.000 0.976 94 D CA 1.612 55.651 54.000 0.064 0.000 0.831 94 D CB 0.447 41.297 40.800 0.083 0.000 0.974 94 D HN 0.351 nan 8.370 nan 0.000 0.469 95 G N 0.595 109.423 108.800 0.047 0.000 2.313 95 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.215 95 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.215 95 G C 0.506 175.420 174.900 0.023 0.000 1.023 95 G CA 0.151 45.271 45.100 0.033 0.000 0.626 95 G HN 0.401 nan 8.290 nan 0.000 0.503 96 R N 1.401 121.908 120.500 0.012 0.000 2.531 96 R HA 0.451 4.791 4.340 -0.000 0.000 0.273 96 R C -0.350 175.938 176.300 -0.019 0.000 1.070 96 R CA -0.595 55.498 56.100 -0.010 0.000 1.112 96 R CB 0.439 30.722 30.300 -0.028 0.000 1.049 96 R HN 0.233 nan 8.270 nan 0.000 0.508 97 D N 0.718 121.097 120.400 -0.034 0.000 2.390 97 D HA 0.051 4.690 4.640 -0.000 0.000 0.236 97 D C -0.355 175.877 176.300 -0.113 0.000 1.189 97 D CA 0.230 54.196 54.000 -0.057 0.000 0.887 97 D CB 0.731 41.494 40.800 -0.061 0.000 1.198 97 D HN 0.014 nan 8.370 nan 0.000 0.444 98 V N 1.227 121.046 119.914 -0.158 0.000 2.417 98 V HA 0.289 4.408 4.120 -0.000 0.000 0.291 98 V C 0.146 176.099 176.094 -0.235 0.000 1.024 98 V CA -0.606 61.525 62.300 -0.282 0.000 0.861 98 V CB 1.762 33.295 31.823 -0.482 0.000 0.985 98 V HN 0.384 nan 8.190 nan 0.000 0.436 99 S N 5.456 121.029 115.700 -0.212 0.000 2.437 99 S HA 0.708 5.178 4.470 -0.000 0.000 0.305 99 S C -0.516 174.001 174.600 -0.140 0.000 1.109 99 S CA -0.430 57.675 58.200 -0.159 0.000 1.099 99 S CB 0.933 64.064 63.200 -0.114 0.000 1.004 99 S HN 0.501 nan 8.310 nan 0.000 0.475 100 L N 3.975 125.141 121.223 -0.096 0.000 2.280 100 L HA 0.491 4.831 4.340 -0.000 0.000 0.287 100 L C -1.015 175.847 176.870 -0.014 0.000 1.023 100 L CA -0.522 54.311 54.840 -0.012 0.000 0.819 100 L CB 0.829 42.936 42.059 0.080 0.000 1.212 100 L HN 0.376 nan 8.230 nan 0.000 0.420 101 L N 5.444 126.664 121.223 -0.005 0.000 2.272 101 L HA 0.524 4.864 4.340 -0.000 0.000 0.289 101 L C -0.332 176.530 176.870 -0.013 0.000 1.032 101 L CA 0.030 54.862 54.840 -0.013 0.000 0.810 101 L CB 1.263 43.314 42.059 -0.014 0.000 1.205 101 L HN 0.404 nan 8.230 nan 0.000 0.422 102 I N 3.032 123.600 120.570 -0.004 0.000 2.411 102 I HA 0.454 4.624 4.170 -0.000 0.000 0.284 102 I C 0.789 176.966 176.117 0.101 0.000 1.012 102 I CA -0.538 60.759 61.300 -0.005 0.000 1.119 102 I CB 1.609 39.541 38.000 -0.113 0.000 1.261 102 I HN 0.646 nan 8.210 nan 0.000 0.448 103 G N 3.719 112.561 108.800 0.071 0.000 2.599 103 G HA2 0.503 4.463 3.960 -0.000 0.000 0.264 103 G HA3 0.503 4.463 3.960 -0.000 0.000 0.264 103 G C 0.422 175.412 174.900 0.150 0.000 1.200 103 G CA -0.205 44.938 45.100 0.072 0.000 0.896 103 G HN 0.693 nan 8.290 nan 0.000 0.536 104 G N -0.575 108.238 108.800 0.021 0.000 2.516 104 G HA2 0.397 4.357 3.960 -0.000 0.000 0.276 104 G HA3 0.397 4.357 3.960 -0.000 0.000 0.276 104 G C -0.993 173.920 174.900 0.022 0.000 1.390 104 G CA -0.328 44.761 45.100 -0.019 0.000 1.050 104 G HN 0.390 nan 8.290 nan 0.000 0.519 105 P HA -0.009 nan 4.420 nan 0.000 0.220 105 P C 0.975 178.274 177.300 -0.000 0.000 1.148 105 P CA 1.045 64.150 63.100 0.008 0.000 0.803 105 P CB 0.197 31.897 31.700 0.000 0.000 0.782 106 E N -0.946 119.249 120.200 -0.009 0.000 2.489 106 E HA 0.306 4.656 4.350 -0.000 0.000 0.193 106 E C 1.275 177.870 176.600 -0.008 0.000 1.057 106 E CA 0.562 56.956 56.400 -0.010 0.000 0.866 106 E CB -0.411 29.279 29.700 -0.015 0.000 0.916 106 E HN 0.202 nan 8.360 nan 0.000 0.500 107 G N 0.025 108.823 108.800 -0.004 0.000 2.482 107 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.214 107 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.214 107 G C -0.902 173.995 174.900 -0.005 0.000 1.271 107 G CA -0.645 44.452 45.100 -0.004 0.000 0.944 107 G HN 0.085 nan 8.290 nan 0.000 0.568 108 L N 1.023 122.241 121.223 -0.008 0.000 2.334 108 L HA 0.629 4.969 4.340 -0.000 0.000 0.273 108 L C 1.343 178.207 176.870 -0.010 0.000 1.013 108 L CA -0.290 54.545 54.840 -0.009 0.000 0.816 108 L CB 1.966 44.020 42.059 -0.009 0.000 1.278 108 L HN 1.044 nan 8.230 nan 0.000 0.431 109 S N 1.302 116.995 115.700 -0.011 0.000 2.589 109 S HA 0.230 4.699 4.470 -0.000 0.000 0.265 109 S C -1.930 172.664 174.600 -0.009 0.000 1.342 109 S CA -0.914 57.279 58.200 -0.011 0.000 1.005 109 S CB 0.799 63.991 63.200 -0.013 0.000 0.909 109 S HN 0.437 nan 8.310 nan 0.000 0.555 110 P HA -0.053 nan 4.420 nan 0.000 0.216 110 P C 1.499 178.795 177.300 -0.006 0.000 1.150 110 P CA 1.858 64.954 63.100 -0.007 0.000 0.837 110 P CB -0.238 31.458 31.700 -0.006 0.000 0.786 111 A N -1.266 121.550 122.820 -0.008 0.000 1.930 111 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 111 A C 2.352 179.931 177.584 -0.009 0.000 1.175 111 A CA 1.533 53.565 52.037 -0.008 0.000 0.627 111 A CB -1.683 17.311 19.000 -0.010 0.000 0.815 111 A HN 0.211 nan 8.150 nan 0.000 0.443 112 C N -0.437 118.857 119.300 -0.010 0.000 2.429 112 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 112 C C 2.697 177.683 174.990 -0.007 0.000 1.262 112 C CA 1.296 60.308 59.018 -0.010 0.000 1.733 112 C CB -0.992 26.741 27.740 -0.011 0.000 2.010 112 C HN 0.613 nan 8.230 nan 0.000 0.483 113 K N 1.201 121.598 120.400 -0.005 0.000 2.097 113 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 113 K C 2.151 178.752 176.600 0.000 0.000 1.050 113 K CA 1.496 57.782 56.287 -0.002 0.000 0.938 113 K CB -0.270 32.228 32.500 -0.004 0.000 0.718 113 K HN 0.475 nan 8.250 nan 0.000 0.442 114 A N 1.240 124.059 122.820 -0.001 0.000 2.014 114 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 114 A C 2.181 179.765 177.584 0.001 0.000 1.163 114 A CA 1.423 53.460 52.037 0.001 0.000 0.652 114 A CB -0.322 18.678 19.000 -0.001 0.000 0.808 114 A HN 0.296 nan 8.150 nan 0.000 0.449 115 A N -0.607 122.212 122.820 -0.003 0.000 2.218 115 A HA 0.586 4.906 4.320 -0.000 0.000 0.209 115 A C 1.290 178.872 177.584 -0.004 0.000 1.168 115 A CA 0.605 52.638 52.037 -0.005 0.000 0.804 115 A CB -0.651 18.342 19.000 -0.011 0.000 0.834 115 A HN 0.873 nan 8.150 nan 0.000 0.482 116 A N 0.374 123.196 122.820 0.003 0.000 2.454 116 A HA 0.367 4.687 4.320 -0.000 0.000 0.260 116 A C 0.733 178.330 177.584 0.022 0.000 1.106 116 A CA -0.061 51.983 52.037 0.011 0.000 0.780 116 A CB 0.064 19.075 19.000 0.018 0.000 1.044 116 A HN 0.531 nan 8.150 nan 0.000 0.498 117 E N 1.089 121.303 120.200 0.023 0.000 2.170 117 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 117 E C 0.198 176.854 176.600 0.093 0.000 0.981 117 E CA 0.813 57.240 56.400 0.045 0.000 0.830 117 E CB 0.170 29.886 29.700 0.027 0.000 0.775 117 E HN 0.836 nan 8.360 nan 0.000 0.470 118 Q N -0.545 119.326 119.800 0.118 0.000 2.456 118 Q HA 0.459 4.798 4.340 -0.000 0.000 0.284 118 Q C -1.331 174.746 176.000 0.130 0.000 1.061 118 Q CA -0.531 55.384 55.803 0.188 0.000 0.799 118 Q CB 2.635 31.610 28.738 0.396 0.000 1.445 118 Q HN -0.117 nan 8.270 nan 0.000 0.411 119 S N 0.396 116.130 115.700 0.056 0.000 2.536 119 S HA 0.697 5.167 4.470 -0.000 0.000 0.287 119 S C -2.259 172.244 174.600 -0.160 0.000 1.101 119 S CA -0.441 57.758 58.200 -0.001 0.000 0.950 119 S CB 0.968 64.161 63.200 -0.013 0.000 1.056 119 S HN 0.538 nan 8.310 nan 0.000 0.481 120 W N 4.066 125.152 121.300 -0.357 0.000 2.619 120 W HA 0.638 5.298 4.660 -0.000 0.000 0.327 120 W C -1.046 175.314 176.519 -0.264 0.000 1.027 120 W CA -1.054 55.967 57.345 -0.541 0.000 1.233 120 W CB 1.404 30.679 29.460 -0.309 0.000 1.370 120 W HN 0.525 nan 8.180 nan 0.000 0.453 121 S N 6.093 121.795 115.700 0.004 0.000 2.429 121 S HA 0.356 4.826 4.470 -0.000 0.000 0.302 121 S C 0.842 175.403 174.600 -0.066 0.000 1.115 121 S CA -0.510 57.637 58.200 -0.088 0.000 1.095 121 S CB 0.686 63.857 63.200 -0.048 0.000 0.987 121 S HN 0.598 nan 8.310 nan 0.000 0.474 122 L N 3.568 124.646 121.223 -0.241 0.000 2.179 122 L HA 0.209 4.549 4.340 -0.000 0.000 0.208 122 L C 1.111 177.973 176.870 -0.014 0.000 1.096 122 L CA 0.408 55.157 54.840 -0.152 0.000 0.779 122 L CB 0.004 41.908 42.059 -0.258 0.000 0.922 122 L HN 0.626 nan 8.230 nan 0.000 0.443 123 S N -2.660 113.020 115.700 -0.033 0.000 2.567 123 S HA 0.545 5.014 4.470 -0.000 0.000 0.270 123 S C 0.279 174.874 174.600 -0.009 0.000 1.152 123 S CA -0.132 58.066 58.200 -0.003 0.000 0.835 123 S CB 1.560 64.756 63.200 -0.006 0.000 1.115 123 S HN 0.028 nan 8.310 nan 0.000 0.459 124 A N 2.258 125.080 122.820 0.004 0.000 2.066 124 A HA 0.294 4.614 4.320 -0.000 0.000 0.218 124 A C 0.773 178.356 177.584 -0.002 0.000 1.157 124 A CA 0.684 52.722 52.037 0.001 0.000 0.670 124 A CB -0.693 18.312 19.000 0.009 0.000 0.804 124 A HN 0.684 nan 8.150 nan 0.000 0.453 125 L N 0.032 121.254 121.223 -0.001 0.000 2.453 125 L HA 0.163 4.503 4.340 -0.000 0.000 0.261 125 L C 0.208 177.073 176.870 -0.009 0.000 1.179 125 L CA -0.379 54.460 54.840 -0.000 0.000 0.813 125 L CB 0.665 42.728 42.059 0.006 0.000 1.110 125 L HN -0.032 nan 8.230 nan 0.000 0.466 126 T N 3.918 118.469 114.554 -0.005 0.000 2.855 126 T HA 0.351 4.701 4.350 -0.000 0.000 0.290 126 T C 0.117 174.814 174.700 -0.004 0.000 0.941 126 T CA -0.249 61.847 62.100 -0.008 0.000 1.030 126 T CB -0.434 68.433 68.868 -0.001 0.000 0.935 126 T HN 0.225 nan 8.240 nan 0.000 0.564 127 L N 6.101 127.314 121.223 -0.017 0.000 2.350 127 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 127 L C -1.509 175.356 176.870 -0.008 0.000 1.099 127 L CA -2.173 52.659 54.840 -0.013 0.000 0.808 127 L CB 0.573 42.610 42.059 -0.036 0.000 1.149 127 L HN 0.345 nan 8.230 nan 0.000 0.442 128 P HA 0.041 nan 4.420 nan 0.000 0.279 128 P C 0.449 177.758 177.300 0.016 0.000 1.239 128 P CA -0.264 62.856 63.100 0.033 0.000 0.789 128 P CB 0.825 32.560 31.700 0.058 0.000 0.933 129 H N 4.775 123.817 119.070 -0.046 0.000 2.297 129 H HA -0.156 4.399 4.556 -0.000 0.000 0.289 129 H C -0.979 174.293 175.328 -0.094 0.000 1.105 129 H CA 2.981 58.985 56.048 -0.073 0.000 1.219 129 H CB -1.408 28.305 29.762 -0.081 0.000 1.351 129 H HN 0.313 nan 8.280 nan 0.000 0.481 130 P HA -0.154 nan 4.420 nan 0.000 0.216 130 P C 2.046 179.279 177.300 -0.111 0.000 1.153 130 P CA 1.318 64.361 63.100 -0.095 0.000 0.858 130 P CB -0.285 31.318 31.700 -0.161 0.000 0.789 131 L N -1.118 120.082 121.223 -0.039 0.000 2.217 131 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 131 L C 2.664 179.512 176.870 -0.037 0.000 1.107 131 L CA 0.701 55.551 54.840 0.017 0.000 0.783 131 L CB -0.783 41.323 42.059 0.078 0.000 0.919 131 L HN -0.177 nan 8.230 nan 0.000 0.442 132 V N -0.033 119.804 119.914 -0.128 0.000 2.343 132 V HA -0.283 3.836 4.120 -0.000 0.000 0.247 132 V C 2.608 178.607 176.094 -0.158 0.000 1.051 132 V CA 1.721 63.907 62.300 -0.190 0.000 1.036 132 V CB -0.656 30.996 31.823 -0.285 0.000 0.654 132 V HN 0.434 nan 8.190 nan 0.000 0.451 133 R N -0.326 120.055 120.500 -0.199 0.000 2.073 133 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 133 R C 2.267 178.708 176.300 0.234 0.000 1.134 133 R CA 1.559 57.606 56.100 -0.088 0.000 0.952 133 R CB -0.612 29.476 30.300 -0.353 0.000 0.850 133 R HN 0.424 nan 8.270 nan 0.000 0.433 134 V N 1.329 121.356 119.914 0.188 0.000 2.358 134 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 134 V C 2.206 178.393 176.094 0.156 0.000 1.047 134 V CA 1.347 63.820 62.300 0.288 0.000 1.035 134 V CB -0.464 31.506 31.823 0.244 0.000 0.658 134 V HN 0.217 nan 8.190 nan 0.000 0.452 135 L N 0.042 121.312 121.223 0.079 0.000 2.046 135 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 135 L C 2.362 179.278 176.870 0.076 0.000 1.077 135 L CA 1.789 56.650 54.840 0.035 0.000 0.747 135 L CB -0.615 41.441 42.059 -0.004 0.000 0.896 135 L HN 0.140 nan 8.230 nan 0.000 0.432 136 V N -0.125 119.842 119.914 0.089 0.000 2.295 136 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 136 V C 2.772 179.103 176.094 0.394 0.000 1.049 136 V CA 1.607 64.041 62.300 0.223 0.000 1.024 136 V CB -1.325 30.610 31.823 0.186 0.000 0.648 136 V HN 0.584 nan 8.190 nan 0.000 0.447 137 A N -0.535 122.485 122.820 0.333 0.000 1.877 137 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 137 A C 2.350 179.942 177.584 0.014 0.000 1.186 137 A CA 1.808 53.902 52.037 0.095 0.000 0.620 137 A CB -0.492 18.443 19.000 -0.108 0.000 0.822 137 A HN 0.508 nan 8.150 nan 0.000 0.443 138 E N 0.740 120.830 120.200 -0.184 0.000 2.072 138 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 138 E C 2.299 178.886 176.600 -0.022 0.000 0.985 138 E CA 1.715 57.824 56.400 -0.485 0.000 0.801 138 E CB -0.192 28.977 29.700 -0.886 0.000 0.750 138 E HN 0.676 nan 8.360 nan 0.000 0.452 139 S N 0.351 116.136 115.700 0.141 0.000 2.387 139 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 139 S C 2.332 177.097 174.600 0.275 0.000 1.026 139 S CA 0.639 58.991 58.200 0.253 0.000 0.972 139 S CB -0.557 62.888 63.200 0.409 0.000 0.814 139 S HN 0.237 nan 8.310 nan 0.000 0.477 140 L N -0.368 121.094 121.223 0.399 0.000 2.093 140 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 140 L C 2.623 179.723 176.870 0.383 0.000 1.085 140 L CA 1.482 56.588 54.840 0.443 0.000 0.755 140 L CB -0.628 41.837 42.059 0.676 0.000 0.904 140 L HN 0.302 nan 8.230 nan 0.000 0.435 141 Y N 1.017 121.387 120.300 0.117 0.000 2.128 141 Y HA -0.319 4.231 4.550 -0.000 0.000 0.284 141 Y C 2.862 178.699 175.900 -0.105 0.000 1.154 141 Y CA 1.787 59.676 58.100 -0.350 0.000 1.149 141 Y CB -0.285 37.824 38.460 -0.585 0.000 0.976 141 Y HN 0.000 nan 8.280 nan 0.000 0.505 142 R N 0.073 120.511 120.500 -0.103 0.000 2.083 142 R HA -0.202 4.137 4.340 -0.000 0.000 0.237 142 R C 2.393 178.623 176.300 -0.117 0.000 1.137 142 R CA 1.587 57.694 56.100 0.012 0.000 0.951 142 R CB -0.653 29.782 30.300 0.224 0.000 0.851 142 R HN 0.442 nan 8.270 nan 0.000 0.434 143 A N 0.164 122.936 122.820 -0.080 0.000 1.902 143 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 143 A C 1.923 179.424 177.584 -0.139 0.000 1.181 143 A CA 1.418 53.371 52.037 -0.140 0.000 0.623 143 A CB -1.131 17.794 19.000 -0.127 0.000 0.818 143 A HN 0.760 nan 8.150 nan 0.000 0.443 144 W N 1.942 123.099 121.300 -0.238 0.000 2.335 144 W HA -0.297 4.363 4.660 -0.000 0.000 0.311 144 W C 2.655 178.989 176.519 -0.309 0.000 1.213 144 W CA 2.997 60.198 57.345 -0.240 0.000 1.274 144 W CB -0.501 28.804 29.460 -0.258 0.000 1.148 144 W HN 0.418 nan 8.180 nan 0.000 0.498 145 S N 0.212 115.594 115.700 -0.531 0.000 2.383 145 S HA -0.280 4.190 4.470 -0.000 0.000 0.229 145 S C 1.860 176.207 174.600 -0.422 0.000 1.030 145 S CA 1.788 59.606 58.200 -0.636 0.000 1.002 145 S CB -1.013 61.998 63.200 -0.316 0.000 0.829 145 S HN 0.450 nan 8.310 nan 0.000 0.467 146 I N 2.537 122.925 120.570 -0.304 0.000 2.179 146 I HA -0.163 4.006 4.170 -0.000 0.000 0.242 146 I C 3.107 179.053 176.117 -0.284 0.000 1.088 146 I CA 1.680 62.841 61.300 -0.231 0.000 1.357 146 I CB -0.997 36.868 38.000 -0.224 0.000 1.051 146 I HN 0.576 nan 8.210 nan 0.000 0.409 147 T N -2.550 111.787 114.554 -0.361 0.000 2.962 147 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 147 T C 1.544 176.022 174.700 -0.370 0.000 1.088 147 T CA 1.565 63.467 62.100 -0.330 0.000 1.127 147 T CB -0.701 67.994 68.868 -0.289 0.000 0.883 147 T HN 0.476 nan 8.240 nan 0.000 0.493 148 T N -1.240 112.977 114.554 -0.563 0.000 3.085 148 T HA 0.255 4.605 4.350 -0.000 0.000 0.264 148 T C 0.720 175.229 174.700 -0.318 0.000 1.019 148 T CA 0.109 61.913 62.100 -0.495 0.000 0.910 148 T CB -0.804 67.584 68.868 -0.801 0.000 1.059 148 T HN 0.589 nan 8.240 nan 0.000 0.542 149 N N 1.071 119.616 118.700 -0.259 0.000 2.735 149 N HA -0.268 4.472 4.740 -0.000 0.000 0.248 149 N C -0.462 174.986 175.510 -0.103 0.000 1.083 149 N CA 0.248 53.210 53.050 -0.147 0.000 0.703 149 N CB -1.533 36.889 38.487 -0.108 0.000 1.005 149 N HN 0.889 nan 8.380 nan 0.000 0.550 150 H N 0.145 119.062 119.070 -0.254 0.000 2.548 150 H HA 0.280 4.835 4.556 -0.000 0.000 0.331 150 H C -1.403 173.915 175.328 -0.016 0.000 1.093 150 H CA -1.370 54.603 56.048 -0.125 0.000 1.367 150 H CB 1.147 30.795 29.762 -0.190 0.000 1.455 150 H HN 0.037 nan 8.280 nan 0.000 0.519 151 P HA -0.163 nan 4.420 nan 0.000 0.231 151 P C 0.908 178.303 177.300 0.159 0.000 1.158 151 P CA 0.759 63.843 63.100 -0.026 0.000 0.763 151 P CB -0.191 31.437 31.700 -0.121 0.000 0.805 152 Y N 0.661 121.128 120.300 0.278 0.000 2.102 152 Y HA -0.232 4.317 4.550 -0.000 0.000 0.280 152 Y C 1.675 177.694 175.900 0.199 0.000 1.178 152 Y CA 1.670 59.945 58.100 0.291 0.000 1.146 152 Y CB -0.944 37.758 38.460 0.403 0.000 0.968 152 Y HN 0.031 nan 8.280 nan 0.000 0.504 153 H N 0.000 119.112 119.070 0.071 0.000 2.539 153 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 153 H CA 0.000 56.015 56.048 -0.056 0.000 1.023 153 H CB 0.000 29.775 29.762 0.022 0.000 1.292 153 H HN 0.000 nan 8.280 nan 0.000 0.496