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 3d5b_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEVK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 0.000 176.370 176.300 0.116 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 I N 2.680 123.331 120.570 0.135 0.000 2.447 2 I HA 0.445 4.615 4.170 -0.000 0.000 0.287 2 I C -0.259 175.920 176.117 0.104 0.000 1.023 2 I CA -0.051 61.310 61.300 0.102 0.000 1.083 2 I CB 2.062 40.096 38.000 0.057 0.000 1.245 2 I HN 0.699 nan 8.210 nan 0.000 0.434 3 Q N 7.335 127.183 119.800 0.081 0.000 2.572 3 Q HA 0.731 5.071 4.340 -0.000 0.000 0.284 3 Q C -2.822 173.186 176.000 0.012 0.000 1.091 3 Q CA -2.168 53.648 55.803 0.022 0.000 0.840 3 Q CB 1.726 30.458 28.738 -0.011 0.000 1.433 3 Q HN 0.211 nan 8.270 nan 0.000 0.471 4 P HA -0.114 nan 4.420 nan 0.000 0.268 4 P C -0.488 176.826 177.300 0.022 0.000 1.208 4 P CA 0.559 63.658 63.100 -0.002 0.000 0.777 4 P CB 0.521 32.211 31.700 -0.017 0.000 0.875 5 Q N -1.951 117.871 119.800 0.036 0.000 2.424 5 Q HA -0.138 4.202 4.340 -0.000 0.000 0.234 5 Q C -0.662 175.419 176.000 0.134 0.000 0.748 5 Q CA 1.414 57.264 55.803 0.078 0.000 1.286 5 Q CB -2.292 26.481 28.738 0.059 0.000 1.494 5 Q HN 0.545 nan 8.270 nan 0.000 0.683 6 T N 0.816 115.436 114.554 0.109 0.000 2.799 6 T HA 0.440 4.790 4.350 -0.000 0.000 0.286 6 T C -0.570 174.237 174.700 0.178 0.000 0.973 6 T CA -0.306 61.879 62.100 0.143 0.000 1.035 6 T CB 0.390 69.311 68.868 0.088 0.000 0.932 6 T HN 0.087 nan 8.240 nan 0.000 0.469 7 Y N 3.586 123.885 120.300 -0.002 0.000 2.365 7 Y HA 0.364 4.914 4.550 -0.000 0.000 0.340 7 Y C -0.032 175.860 175.900 -0.013 0.000 1.016 7 Y CA -1.052 57.043 58.100 -0.008 0.000 1.196 7 Y CB 0.442 38.899 38.460 -0.005 0.000 1.167 7 Y HN 0.274 nan 8.280 nan 0.000 0.509 8 L N 2.994 124.222 121.223 0.008 0.000 2.333 8 L HA 0.456 4.796 4.340 -0.000 0.000 0.269 8 L C 0.187 177.038 176.870 -0.032 0.000 1.010 8 L CA -1.331 53.502 54.840 -0.012 0.000 0.818 8 L CB 1.510 43.538 42.059 -0.053 0.000 1.306 8 L HN 0.523 nan 8.230 nan 0.000 0.430 9 E N 0.206 120.386 120.200 -0.033 0.000 2.351 9 E HA 0.467 4.817 4.350 -0.000 0.000 0.255 9 E C -1.071 175.471 176.600 -0.096 0.000 1.188 9 E CA -0.303 56.069 56.400 -0.045 0.000 0.940 9 E CB 1.342 31.020 29.700 -0.037 0.000 1.094 9 E HN 0.280 nan 8.360 nan 0.000 0.474 10 V N 2.441 122.290 119.914 -0.108 0.000 2.350 10 V HA 0.389 4.509 4.120 -0.000 0.000 0.285 10 V C 0.497 176.429 176.094 -0.269 0.000 1.014 10 V CA -0.053 62.151 62.300 -0.160 0.000 0.831 10 V CB 1.047 32.797 31.823 -0.121 0.000 1.000 10 V HN 0.822 nan 8.190 nan 0.000 0.433 11 A N 3.561 126.188 122.820 -0.323 0.000 2.208 11 A HA 0.135 4.455 4.320 -0.000 0.000 0.209 11 A C 0.802 177.973 177.584 -0.689 0.000 1.161 11 A CA 0.707 52.452 52.037 -0.486 0.000 0.782 11 A CB -0.341 18.449 19.000 -0.349 0.000 0.816 11 A HN 0.885 nan 8.150 nan 0.000 0.477 12 D N -1.565 118.553 120.400 -0.470 0.000 2.569 12 D HA 0.292 4.932 4.640 -0.000 0.000 0.266 12 D C -0.039 176.121 176.300 -0.234 0.000 1.164 12 D CA -0.435 53.353 54.000 -0.355 0.000 1.071 12 D CB 0.083 40.772 40.800 -0.186 0.000 1.183 12 D HN 0.062 nan 8.370 nan 0.000 0.613 13 N N -2.040 116.636 118.700 -0.041 0.000 2.320 13 N HA 0.066 4.806 4.740 -0.000 0.000 0.237 13 N C 0.108 175.635 175.510 0.029 0.000 1.129 13 N CA -0.419 52.680 53.050 0.082 0.000 0.854 13 N CB 0.045 38.633 38.487 0.168 0.000 1.083 13 N HN 0.313 nan 8.380 nan 0.000 0.504 14 T N -0.947 113.597 114.554 -0.017 0.000 3.139 14 T HA 0.128 4.478 4.350 -0.000 0.000 0.267 14 T C 1.524 176.218 174.700 -0.009 0.000 1.164 14 T CA 1.047 63.135 62.100 -0.019 0.000 1.075 14 T CB -0.431 68.412 68.868 -0.042 0.000 0.904 14 T HN 0.651 nan 8.240 nan 0.000 0.540 15 G N 1.097 109.901 108.800 0.006 0.000 2.317 15 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.227 15 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.227 15 G C 0.445 175.346 174.900 0.002 0.000 1.042 15 G CA -0.130 44.978 45.100 0.012 0.000 0.623 15 G HN 0.938 nan 8.290 nan 0.000 0.509 16 A N 0.277 123.085 122.820 -0.019 0.000 2.507 16 A HA 0.645 4.965 4.320 -0.000 0.000 0.235 16 A C 1.424 178.993 177.584 -0.026 0.000 1.070 16 A CA 1.367 53.385 52.037 -0.032 0.000 0.768 16 A CB 0.337 19.304 19.000 -0.055 0.000 1.011 16 A HN 0.380 nan 8.150 nan 0.000 0.502 17 R N 0.335 120.821 120.500 -0.023 0.000 2.197 17 R HA 0.225 4.565 4.340 -0.000 0.000 0.188 17 R C -0.178 176.110 176.300 -0.021 0.000 1.015 17 R CA 0.947 57.042 56.100 -0.007 0.000 1.132 17 R CB -0.065 30.246 30.300 0.018 0.000 1.134 17 R HN 0.767 nan 8.270 nan 0.000 0.560 18 K N 1.489 121.868 120.400 -0.035 0.000 2.427 18 K HA 0.431 4.751 4.320 -0.000 0.000 0.252 18 K C -0.661 175.817 176.600 -0.203 0.000 0.931 18 K CA -0.602 55.641 56.287 -0.073 0.000 0.793 18 K CB 2.554 35.076 32.500 0.036 0.000 1.211 18 K HN 0.001 nan 8.250 nan 0.000 0.426 19 I N 0.410 120.813 120.570 -0.278 0.000 2.582 19 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 19 I C -1.028 174.823 176.117 -0.443 0.000 1.066 19 I CA -1.058 60.048 61.300 -0.323 0.000 1.053 19 I CB 1.754 39.642 38.000 -0.186 0.000 1.241 19 I HN 0.748 nan 8.210 nan 0.000 0.421 20 M N 6.704 126.011 119.600 -0.488 0.000 2.144 20 M HA 0.333 4.813 4.480 -0.000 0.000 0.356 20 M C -0.346 175.866 176.300 -0.147 0.000 1.217 20 M CA -0.290 54.797 55.300 -0.355 0.000 1.087 20 M CB 1.005 33.431 32.600 -0.290 0.000 1.609 20 M HN 0.928 nan 8.290 nan 0.000 0.467 21 C N 7.154 126.409 119.300 -0.074 0.000 2.638 21 C HA 0.109 4.569 4.460 -0.000 0.000 0.410 21 C C 1.591 176.563 174.990 -0.030 0.000 1.404 21 C CA -0.561 58.431 59.018 -0.044 0.000 1.651 21 C CB -0.898 26.832 27.740 -0.016 0.000 2.495 21 C HN 0.958 nan 8.230 nan 0.000 0.606 22 I N 3.780 124.329 120.570 -0.035 0.000 2.584 22 I HA 0.164 4.334 4.170 -0.000 0.000 0.255 22 I C 1.198 177.303 176.117 -0.020 0.000 1.145 22 I CA 1.146 62.431 61.300 -0.025 0.000 1.462 22 I CB -0.887 37.097 38.000 -0.028 0.000 1.102 22 I HN 0.763 nan 8.210 nan 0.000 0.433 23 R N -0.970 119.518 120.500 -0.021 0.000 2.739 23 R HA 0.358 4.698 4.340 -0.000 0.000 0.266 23 R C -1.932 174.358 176.300 -0.016 0.000 1.044 23 R CA -0.474 55.614 56.100 -0.020 0.000 0.885 23 R CB 1.167 31.456 30.300 -0.018 0.000 1.260 23 R HN -0.241 nan 8.270 nan 0.000 0.477 24 V N 5.180 125.084 119.914 -0.016 0.000 2.350 24 V HA 0.494 4.614 4.120 -0.000 0.000 0.276 24 V C -0.519 175.575 176.094 -0.001 0.000 1.028 24 V CA -0.739 61.557 62.300 -0.006 0.000 0.860 24 V CB 1.090 32.911 31.823 -0.004 0.000 0.990 24 V HN 0.736 nan 8.190 nan 0.000 0.453 25 L N 8.052 129.279 121.223 0.007 0.000 2.342 25 L HA 0.483 4.823 4.340 -0.000 0.000 0.285 25 L C 0.107 176.990 176.870 0.021 0.000 1.095 25 L CA 0.351 55.199 54.840 0.012 0.000 0.843 25 L CB 0.286 42.355 42.059 0.016 0.000 1.201 25 L HN 0.940 nan 8.230 nan 0.000 0.445 26 K N 1.952 122.362 120.400 0.016 0.000 1.744 26 K HA 0.361 4.681 4.320 -0.000 0.000 0.258 26 K C 0.115 176.724 176.600 0.014 0.000 0.628 26 K CA -0.223 56.077 56.287 0.021 0.000 0.410 26 K CB 0.327 32.843 32.500 0.027 0.000 1.986 26 K HN 0.546 nan 8.250 nan 0.000 0.657 27 G N 0.685 109.494 108.800 0.014 0.000 2.750 27 G HA2 0.005 3.965 3.960 -0.000 0.000 0.250 27 G HA3 0.005 3.965 3.960 -0.000 0.000 0.250 27 G C 0.958 175.860 174.900 0.004 0.000 1.230 27 G CA 0.557 45.663 45.100 0.010 0.000 0.883 27 G HN 0.633 nan 8.290 nan 0.000 0.573 28 S N 0.222 115.923 115.700 0.002 0.000 2.378 28 S HA -0.261 4.209 4.470 -0.000 0.000 0.229 28 S C 1.083 175.679 174.600 -0.006 0.000 1.052 28 S CA 1.724 59.923 58.200 -0.002 0.000 1.084 28 S CB -0.462 62.737 63.200 -0.001 0.000 0.950 28 S HN 0.919 nan 8.310 nan 0.000 0.440 29 N N 1.745 120.441 118.700 -0.008 0.000 2.844 29 N HA 0.693 5.433 4.740 -0.000 0.000 0.268 29 N C -0.420 175.078 175.510 -0.021 0.000 1.574 29 N CA -0.004 53.035 53.050 -0.017 0.000 0.838 29 N CB 0.686 39.163 38.487 -0.017 0.000 1.177 29 N HN 0.544 nan 8.380 nan 0.000 0.495 30 A N 1.074 123.881 122.820 -0.021 0.000 2.307 30 A HA 0.349 4.669 4.320 -0.000 0.000 0.271 30 A C 0.959 178.499 177.584 -0.073 0.000 1.188 30 A CA 0.118 52.143 52.037 -0.021 0.000 0.810 30 A CB 0.453 19.449 19.000 -0.006 0.000 1.123 30 A HN 0.608 nan 8.150 nan 0.000 0.509 31 K N -2.998 117.337 120.400 -0.108 0.000 2.711 31 K HA 0.263 4.583 4.320 -0.000 0.000 0.197 31 K C -1.034 175.179 176.600 -0.645 0.000 1.535 31 K CA 0.204 56.278 56.287 -0.355 0.000 1.170 31 K CB 0.531 32.848 32.500 -0.306 0.000 1.596 31 K HN 0.701 nan 8.250 nan 0.000 0.584 32 Y N -0.673 119.634 120.300 0.012 0.000 2.677 32 Y HA 0.694 5.244 4.550 -0.000 0.000 0.334 32 Y C -1.119 174.790 175.900 0.014 0.000 1.154 32 Y CA -1.332 56.776 58.100 0.014 0.000 1.070 32 Y CB 2.216 40.685 38.460 0.015 0.000 1.294 32 Y HN -0.103 nan 8.280 nan 0.000 0.475 33 A N 0.676 123.616 122.820 0.200 0.000 2.465 33 A HA 0.667 4.987 4.320 -0.000 0.000 0.292 33 A C -1.031 176.609 177.584 0.093 0.000 1.041 33 A CA -0.503 51.601 52.037 0.112 0.000 0.718 33 A CB 1.731 20.771 19.000 0.067 0.000 1.266 33 A HN 0.597 nan 8.150 nan 0.000 0.403 34 T N 0.447 115.046 114.554 0.075 0.000 2.910 34 T HA 0.553 4.903 4.350 -0.000 0.000 0.287 34 T C -0.157 174.576 174.700 0.056 0.000 1.050 34 T CA -0.314 61.824 62.100 0.063 0.000 1.011 34 T CB 1.109 70.011 68.868 0.055 0.000 1.195 34 T HN 1.051 nan 8.240 nan 0.000 0.540 35 V N 2.397 122.350 119.914 0.065 0.000 2.814 35 V HA 0.238 4.358 4.120 -0.000 0.000 0.298 35 V C 1.828 177.960 176.094 0.063 0.000 1.195 35 V CA 2.033 64.370 62.300 0.061 0.000 1.323 35 V CB -0.092 31.800 31.823 0.115 0.000 0.842 35 V HN 1.330 nan 8.190 nan 0.000 0.494 36 G N 3.510 112.335 108.800 0.042 0.000 2.279 36 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.223 36 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.223 36 G C 0.022 175.005 174.900 0.138 0.000 1.015 36 G CA 0.089 45.257 45.100 0.114 0.000 0.621 36 G HN 0.657 nan 8.290 nan 0.000 0.506 37 D N 0.483 120.928 120.400 0.074 0.000 2.354 37 D HA 0.531 5.171 4.640 -0.000 0.000 0.247 37 D C 0.809 177.127 176.300 0.030 0.000 1.138 37 D CA 0.671 54.716 54.000 0.075 0.000 0.958 37 D CB 1.838 42.674 40.800 0.059 0.000 1.144 37 D HN 0.905 nan 8.370 nan 0.000 0.458 38 V N -0.988 118.956 119.914 0.049 0.000 2.555 38 V HA 0.743 4.863 4.120 -0.000 0.000 0.302 38 V C -0.064 176.034 176.094 0.007 0.000 1.038 38 V CA -0.882 61.427 62.300 0.016 0.000 0.887 38 V CB 1.391 33.255 31.823 0.068 0.000 0.991 38 V HN 0.496 nan 8.190 nan 0.000 0.434 39 I N 1.401 121.961 120.570 -0.017 0.000 2.686 39 I HA 0.769 4.939 4.170 -0.000 0.000 0.295 39 I C -0.622 175.479 176.117 -0.026 0.000 1.114 39 I CA -1.165 60.125 61.300 -0.017 0.000 1.038 39 I CB 2.281 40.269 38.000 -0.020 0.000 1.238 39 I HN 0.418 nan 8.210 nan 0.000 0.420 40 V N 4.838 124.739 119.914 -0.021 0.000 2.572 40 V HA 0.659 4.779 4.120 -0.000 0.000 0.291 40 V C 0.713 176.785 176.094 -0.036 0.000 1.039 40 V CA 0.519 62.804 62.300 -0.026 0.000 1.055 40 V CB 0.493 32.304 31.823 -0.019 0.000 0.969 40 V HN 0.978 nan 8.190 nan 0.000 0.482 41 A N 4.173 126.964 122.820 -0.047 0.000 2.593 41 A HA 0.866 5.186 4.320 -0.000 0.000 0.290 41 A C -0.580 176.962 177.584 -0.070 0.000 1.126 41 A CA -0.485 51.514 52.037 -0.064 0.000 0.695 41 A CB 2.130 21.081 19.000 -0.082 0.000 1.290 41 A HN 0.744 nan 8.150 nan 0.000 0.414 42 S N -0.270 115.376 115.700 -0.090 0.000 2.513 42 S HA 0.577 5.047 4.470 -0.000 0.000 0.299 42 S C -0.804 173.723 174.600 -0.122 0.000 1.087 42 S CA -0.445 57.703 58.200 -0.087 0.000 1.012 42 S CB 1.214 64.372 63.200 -0.069 0.000 1.044 42 S HN 1.109 nan 8.310 nan 0.000 0.485 43 V N 6.532 126.388 119.914 -0.096 0.000 2.439 43 V HA 0.253 4.373 4.120 -0.000 0.000 0.271 43 V C 0.996 177.030 176.094 -0.101 0.000 1.040 43 V CA -0.084 62.154 62.300 -0.103 0.000 1.002 43 V CB 0.795 32.577 31.823 -0.068 0.000 1.000 43 V HN 0.833 nan 8.190 nan 0.000 0.477 44 K N 3.783 124.095 120.400 -0.148 0.000 2.393 44 K HA 0.172 4.492 4.320 -0.000 0.000 0.193 44 K C 0.477 177.065 176.600 -0.020 0.000 1.026 44 K CA 0.281 56.511 56.287 -0.094 0.000 1.064 44 K CB 0.401 32.791 32.500 -0.184 0.000 0.833 44 K HN 1.003 nan 8.250 nan 0.000 0.521 45 E N -1.452 118.729 120.200 -0.032 0.000 2.393 45 E HA 0.546 4.896 4.350 -0.000 0.000 0.282 45 E C -1.848 174.746 176.600 -0.010 0.000 1.096 45 E CA -0.938 55.461 56.400 -0.002 0.000 0.866 45 E CB 1.002 30.720 29.700 0.029 0.000 1.232 45 E HN -0.083 nan 8.360 nan 0.000 0.431 46 A N 1.946 124.765 122.820 -0.001 0.000 2.604 46 A HA 0.620 4.940 4.320 -0.000 0.000 0.295 46 A C -1.088 176.501 177.584 0.008 0.000 1.067 46 A CA -0.812 51.224 52.037 -0.001 0.000 0.683 46 A CB 1.039 20.034 19.000 -0.010 0.000 1.281 46 A HN 0.639 nan 8.150 nan 0.000 0.407 47 I N 1.621 122.199 120.570 0.013 0.000 2.932 47 I HA 0.174 4.344 4.170 -0.000 0.000 0.295 47 I C -1.864 174.259 176.117 0.011 0.000 1.227 47 I CA -0.681 60.628 61.300 0.016 0.000 1.429 47 I CB 0.192 38.206 38.000 0.023 0.000 1.339 47 I HN 0.436 nan 8.210 nan 0.000 0.589 48 P HA -0.015 nan 4.420 nan 0.000 0.264 48 P C -0.808 176.495 177.300 0.006 0.000 1.183 48 P CA 0.063 63.167 63.100 0.007 0.000 0.763 48 P CB 0.123 31.827 31.700 0.007 0.000 0.807 49 R N 0.358 120.861 120.500 0.004 0.000 3.184 49 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 49 R C 0.369 176.672 176.300 0.004 0.000 0.907 49 R CA 0.645 56.747 56.100 0.003 0.000 0.618 49 R CB -2.582 27.720 30.300 0.003 0.000 1.016 49 R HN 0.542 nan 8.270 nan 0.000 0.469 50 G N -0.206 108.596 108.800 0.004 0.000 2.535 50 G HA2 0.471 4.431 3.960 -0.000 0.000 0.282 50 G HA3 0.471 4.431 3.960 -0.000 0.000 0.282 50 G C 1.076 175.977 174.900 0.002 0.000 1.350 50 G CA -0.245 44.858 45.100 0.005 0.000 1.039 50 G HN 0.393 nan 8.290 nan 0.000 0.509 51 A N -1.776 121.045 122.820 0.001 0.000 2.067 51 A HA 0.427 4.747 4.320 -0.000 0.000 0.217 51 A C 0.613 178.193 177.584 -0.007 0.000 1.156 51 A CA 0.889 52.925 52.037 -0.002 0.000 0.683 51 A CB -0.035 18.964 19.000 -0.002 0.000 0.808 51 A HN 0.536 nan 8.150 nan 0.000 0.455 52 V N 0.296 120.204 119.914 -0.010 0.000 2.760 52 V HA 0.395 4.515 4.120 -0.000 0.000 0.309 52 V C -0.972 175.112 176.094 -0.015 0.000 1.077 52 V CA -0.921 61.369 62.300 -0.016 0.000 0.910 52 V CB 2.105 33.913 31.823 -0.024 0.000 1.008 52 V HN 0.333 nan 8.190 nan 0.000 0.424 53 K N 1.735 122.126 120.400 -0.015 0.000 2.185 53 K HA 0.547 4.867 4.320 -0.000 0.000 0.240 53 K C -0.126 176.464 176.600 -0.018 0.000 0.983 53 K CA -0.769 55.510 56.287 -0.013 0.000 0.873 53 K CB 0.832 33.327 32.500 -0.008 0.000 1.118 53 K HN 0.648 nan 8.250 nan 0.000 0.441 54 E N 0.522 120.713 120.200 -0.015 0.000 2.558 54 E HA 0.119 4.469 4.350 -0.000 0.000 0.255 54 E C 0.486 177.075 176.600 -0.018 0.000 0.968 54 E CA 0.964 57.353 56.400 -0.018 0.000 0.939 54 E CB 0.010 29.705 29.700 -0.008 0.000 0.921 54 E HN 0.797 nan 8.360 nan 0.000 0.477 55 G N 3.464 112.249 108.800 -0.027 0.000 2.179 55 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 55 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 55 G C -0.431 174.454 174.900 -0.025 0.000 0.990 55 G CA -0.352 44.733 45.100 -0.023 0.000 0.646 55 G HN 0.548 nan 8.290 nan 0.000 0.517 56 D N 0.832 121.214 120.400 -0.029 0.000 2.317 56 D HA 0.444 5.084 4.640 -0.000 0.000 0.252 56 D C 0.604 176.884 176.300 -0.034 0.000 1.174 56 D CA -0.080 53.903 54.000 -0.028 0.000 0.866 56 D CB 1.720 42.505 40.800 -0.026 0.000 1.127 56 D HN 0.129 nan 8.370 nan 0.000 0.467 57 V N 3.954 123.851 119.914 -0.029 0.000 2.370 57 V HA 0.175 4.295 4.120 -0.000 0.000 0.257 57 V C 0.606 176.682 176.094 -0.030 0.000 1.064 57 V CA -0.408 61.873 62.300 -0.031 0.000 0.975 57 V CB 0.180 31.989 31.823 -0.024 0.000 1.067 57 V HN 0.358 nan 8.190 nan 0.000 0.485 58 V N 2.650 122.541 119.914 -0.037 0.000 3.019 58 V HA 0.692 4.812 4.120 -0.000 0.000 0.317 58 V C -0.321 175.751 176.094 -0.037 0.000 1.094 58 V CA -1.308 60.971 62.300 -0.035 0.000 1.000 58 V CB 2.079 33.878 31.823 -0.041 0.000 1.060 58 V HN 0.654 nan 8.190 nan 0.000 0.443 59 K N 1.620 122.002 120.400 -0.030 0.000 2.156 59 K HA 0.840 5.160 4.320 -0.000 0.000 0.271 59 K C -0.426 176.146 176.600 -0.046 0.000 0.995 59 K CA -0.211 56.059 56.287 -0.029 0.000 0.890 59 K CB 1.884 34.379 32.500 -0.009 0.000 1.073 59 K HN 1.125 nan 8.250 nan 0.000 0.454 60 A N 1.763 124.546 122.820 -0.062 0.000 2.515 60 A HA 0.575 4.895 4.320 -0.000 0.000 0.296 60 A C -1.518 175.987 177.584 -0.131 0.000 1.094 60 A CA -0.763 51.213 52.037 -0.102 0.000 0.718 60 A CB 1.979 20.915 19.000 -0.107 0.000 1.307 60 A HN 0.458 nan 8.150 nan 0.000 0.408 61 V N 2.222 122.002 119.914 -0.224 0.000 2.459 61 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 61 V C -0.159 175.776 176.094 -0.265 0.000 1.029 61 V CA -0.484 61.631 62.300 -0.308 0.000 0.874 61 V CB 1.444 32.832 31.823 -0.724 0.000 0.985 61 V HN 0.875 nan 8.190 nan 0.000 0.438 62 V N 7.039 126.850 119.914 -0.173 0.000 2.901 62 V HA 0.081 4.201 4.120 -0.000 0.000 0.307 62 V C 1.216 177.215 176.094 -0.158 0.000 1.084 62 V CA 1.109 63.331 62.300 -0.129 0.000 1.184 62 V CB 1.073 32.863 31.823 -0.056 0.000 0.941 62 V HN 1.041 nan 8.190 nan 0.000 0.493 63 V N 1.051 120.864 119.914 -0.169 0.000 3.431 63 V HA 0.482 4.602 4.120 -0.000 0.000 0.255 63 V C 0.593 176.516 176.094 -0.285 0.000 1.403 63 V CA -0.019 62.160 62.300 -0.201 0.000 1.101 63 V CB 0.169 31.846 31.823 -0.243 0.000 0.891 63 V HN 0.762 nan 8.190 nan 0.000 0.446 64 R N 1.098 121.413 120.500 -0.308 0.000 2.584 64 R HA 0.676 5.016 4.340 -0.000 0.000 0.276 64 R C -1.015 175.255 176.300 -0.050 0.000 1.046 64 R CA 0.367 56.186 56.100 -0.468 0.000 0.906 64 R CB 2.341 32.068 30.300 -0.954 0.000 1.215 64 R HN 0.564 nan 8.270 nan 0.000 0.449 65 T N -1.507 113.196 114.554 0.250 0.000 2.916 65 T HA 0.308 4.658 4.350 -0.000 0.000 0.292 65 T C 0.516 175.343 174.700 0.212 0.000 1.055 65 T CA -0.953 61.254 62.100 0.179 0.000 1.009 65 T CB 2.343 71.294 68.868 0.138 0.000 1.118 65 T HN 0.425 nan 8.240 nan 0.000 0.497 66 K N 0.429 120.901 120.400 0.119 0.000 2.228 66 K HA 0.192 4.512 4.320 -0.000 0.000 0.202 66 K C 0.698 177.332 176.600 0.056 0.000 1.051 66 K CA 0.710 57.052 56.287 0.092 0.000 0.960 66 K CB -0.129 32.409 32.500 0.063 0.000 0.743 66 K HN 0.503 nan 8.250 nan 0.000 0.458 67 K N 2.913 123.341 120.400 0.047 0.000 2.284 67 K HA 0.009 4.329 4.320 -0.000 0.000 0.287 67 K C -0.841 175.762 176.600 0.006 0.000 1.081 67 K CA -0.368 55.926 56.287 0.011 0.000 0.910 67 K CB 0.278 32.773 32.500 -0.008 0.000 1.088 67 K HN 0.169 nan 8.250 nan 0.000 0.478 68 E N 2.935 123.121 120.200 -0.022 0.000 2.534 68 E HA -0.049 4.301 4.350 -0.000 0.000 0.264 68 E C -0.714 175.863 176.600 -0.037 0.000 0.981 68 E CA 0.003 56.373 56.400 -0.051 0.000 0.948 68 E CB 0.283 29.945 29.700 -0.062 0.000 0.934 68 E HN 0.185 nan 8.360 nan 0.000 0.459 69 V N 3.378 123.265 119.914 -0.045 0.000 2.439 69 V HA 0.189 4.309 4.120 -0.000 0.000 0.282 69 V C 0.644 176.719 176.094 -0.031 0.000 1.039 69 V CA -0.738 61.549 62.300 -0.022 0.000 0.913 69 V CB 1.089 32.914 31.823 0.004 0.000 0.983 69 V HN 0.535 nan 8.190 nan 0.000 0.460 70 K N 4.530 124.917 120.400 -0.021 0.000 2.249 70 K HA 0.474 4.794 4.320 -0.000 0.000 0.280 70 K C -0.355 176.237 176.600 -0.014 0.000 1.033 70 K CA -0.694 55.580 56.287 -0.021 0.000 0.946 70 K CB 0.837 33.326 32.500 -0.018 0.000 1.005 70 K HN 0.439 nan 8.250 nan 0.000 0.469 71 R N 2.685 123.176 120.500 -0.016 0.000 2.474 71 R HA 0.172 4.512 4.340 -0.000 0.000 0.295 71 R C -1.696 174.600 176.300 -0.007 0.000 0.980 71 R CA -2.269 53.825 56.100 -0.010 0.000 0.934 71 R CB 0.718 31.010 30.300 -0.013 0.000 1.101 71 R HN 0.472 nan 8.270 nan 0.000 0.469 72 P HA -0.149 nan 4.420 nan 0.000 0.219 72 P C -0.071 177.227 177.300 -0.004 0.000 1.146 72 P CA 1.201 64.299 63.100 -0.002 0.000 0.808 72 P CB 0.151 31.852 31.700 0.001 0.000 0.779 73 D N -1.610 118.787 120.400 -0.005 0.000 2.538 73 D HA 0.285 4.925 4.640 -0.000 0.000 0.234 73 D C 1.381 177.676 176.300 -0.009 0.000 1.191 73 D CA -0.062 53.935 54.000 -0.005 0.000 0.828 73 D CB -0.842 39.955 40.800 -0.004 0.000 0.981 73 D HN 0.186 nan 8.370 nan 0.000 0.490 74 G N -0.308 108.487 108.800 -0.010 0.000 2.322 74 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.264 74 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.264 74 G C 0.656 175.546 174.900 -0.017 0.000 0.992 74 G CA 0.607 45.699 45.100 -0.013 0.000 0.624 74 G HN 0.707 nan 8.290 nan 0.000 0.543 75 S N 0.128 115.817 115.700 -0.018 0.000 2.589 75 S HA 0.688 5.158 4.470 -0.000 0.000 0.265 75 S C 0.381 174.962 174.600 -0.033 0.000 1.342 75 S CA 1.049 59.235 58.200 -0.025 0.000 1.005 75 S CB 1.051 64.237 63.200 -0.023 0.000 0.909 75 S HN 1.993 nan 8.310 nan 0.000 0.555 76 A N 2.582 125.374 122.820 -0.046 0.000 2.572 76 A HA 0.763 5.083 4.320 -0.000 0.000 0.295 76 A C -1.194 176.334 177.584 -0.093 0.000 1.072 76 A CA -0.621 51.380 52.037 -0.061 0.000 0.691 76 A CB 1.432 20.399 19.000 -0.054 0.000 1.291 76 A HN 0.847 nan 8.150 nan 0.000 0.404 77 I N 1.084 121.575 120.570 -0.132 0.000 2.610 77 I HA 0.578 4.748 4.170 -0.000 0.000 0.289 77 I C -1.121 174.809 176.117 -0.312 0.000 1.163 77 I CA -0.288 60.873 61.300 -0.231 0.000 1.044 77 I CB 1.826 39.668 38.000 -0.264 0.000 1.251 77 I HN 0.956 nan 8.210 nan 0.000 0.424 78 R N 6.353 126.643 120.500 -0.351 0.000 2.628 78 R HA 0.645 4.985 4.340 -0.000 0.000 0.288 78 R C -1.753 174.326 176.300 -0.369 0.000 0.980 78 R CA -0.365 55.559 56.100 -0.293 0.000 0.891 78 R CB 1.876 32.102 30.300 -0.123 0.000 1.188 78 R HN 0.429 nan 8.270 nan 0.000 0.450 79 F N 0.916 120.865 119.950 -0.001 0.000 2.403 79 F HA 0.265 4.792 4.527 0.000 0.000 0.326 79 F C 1.185 176.986 175.800 0.003 0.000 1.099 79 F CA -0.514 57.487 58.000 0.001 0.000 1.036 79 F CB 1.013 40.012 39.000 -0.001 0.000 1.336 79 F HN 0.584 nan 8.300 nan 0.000 0.497 80 D N -0.789 119.760 120.400 0.248 0.000 2.271 80 D HA 0.058 4.698 4.640 -0.000 0.000 0.206 80 D C -0.460 175.900 176.300 0.101 0.000 0.967 80 D CA 1.001 55.077 54.000 0.128 0.000 0.867 80 D CB -0.052 40.807 40.800 0.098 0.000 0.960 80 D HN 0.577 nan 8.370 nan 0.000 0.509 81 D N -1.927 118.535 120.400 0.104 0.000 2.664 81 D HA 0.308 4.948 4.640 -0.000 0.000 0.292 81 D C -1.236 175.084 176.300 0.034 0.000 1.214 81 D CA -0.901 53.132 54.000 0.056 0.000 0.932 81 D CB 0.434 41.251 40.800 0.030 0.000 1.420 81 D HN -0.339 nan 8.370 nan 0.000 0.471 82 N N -0.662 118.048 118.700 0.017 0.000 2.446 82 N HA 0.738 5.478 4.740 -0.000 0.000 0.265 82 N C -1.171 174.313 175.510 -0.042 0.000 0.975 82 N CA -0.484 52.564 53.050 -0.004 0.000 0.928 82 N CB 1.789 40.292 38.487 0.027 0.000 1.160 82 N HN 0.709 nan 8.380 nan 0.000 0.495 83 A N 0.681 123.442 122.820 -0.099 0.000 2.564 83 A HA 1.003 5.323 4.320 -0.000 0.000 0.288 83 A C -1.155 176.338 177.584 -0.151 0.000 1.164 83 A CA -0.357 51.605 52.037 -0.124 0.000 0.712 83 A CB 1.285 20.192 19.000 -0.155 0.000 1.303 83 A HN 0.701 nan 8.150 nan 0.000 0.418 84 A N -1.331 121.392 122.820 -0.162 0.000 2.791 84 A HA 0.796 5.116 4.320 -0.000 0.000 0.309 84 A C -1.780 175.689 177.584 -0.192 0.000 1.200 84 A CA -0.191 51.739 52.037 -0.177 0.000 0.635 84 A CB 0.510 19.420 19.000 -0.149 0.000 1.393 84 A HN 1.710 nan 8.150 nan 0.000 0.557 85 V N 0.804 120.599 119.914 -0.197 0.000 2.569 85 V HA 0.361 4.481 4.120 -0.000 0.000 0.301 85 V C -1.027 174.975 176.094 -0.154 0.000 1.044 85 V CA -0.290 61.900 62.300 -0.183 0.000 0.874 85 V CB 1.434 33.137 31.823 -0.200 0.000 1.002 85 V HN 0.658 nan 8.190 nan 0.000 0.424 86 I N 6.329 126.828 120.570 -0.119 0.000 2.752 86 I HA 0.112 4.282 4.170 -0.000 0.000 0.289 86 I C 0.308 176.380 176.117 -0.074 0.000 1.197 86 I CA 1.202 62.449 61.300 -0.088 0.000 1.432 86 I CB -0.112 37.846 38.000 -0.070 0.000 1.359 86 I HN 0.404 nan 8.210 nan 0.000 0.571 87 I N 3.992 124.527 120.570 -0.057 0.000 3.133 87 I HA 0.519 4.689 4.170 -0.000 0.000 0.311 87 I C 0.064 176.179 176.117 -0.004 0.000 1.072 87 I CA -1.184 60.100 61.300 -0.026 0.000 1.015 87 I CB 1.199 39.193 38.000 -0.010 0.000 1.233 87 I HN 0.462 nan 8.210 nan 0.000 0.473 88 N N 1.197 119.908 118.700 0.018 0.000 2.482 88 N HA 0.220 4.960 4.740 -0.000 0.000 0.279 88 N C 0.255 175.782 175.510 0.028 0.000 1.182 88 N CA -0.326 52.735 53.050 0.018 0.000 0.969 88 N CB 1.225 39.724 38.487 0.020 0.000 1.201 88 N HN 0.512 nan 8.380 nan 0.000 0.523 89 N N 0.626 119.337 118.700 0.019 0.000 2.348 89 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 89 N C 0.761 176.287 175.510 0.026 0.000 1.019 89 N CA 0.799 53.862 53.050 0.022 0.000 0.880 89 N CB -0.003 38.491 38.487 0.012 0.000 0.965 89 N HN 0.546 nan 8.380 nan 0.000 0.437 90 Q N 0.670 120.485 119.800 0.026 0.000 2.466 90 Q HA 0.134 4.474 4.340 -0.000 0.000 0.210 90 Q C -0.155 175.872 176.000 0.045 0.000 0.961 90 Q CA 0.066 55.884 55.803 0.026 0.000 0.953 90 Q CB -0.117 28.633 28.738 0.020 0.000 1.011 90 Q HN 0.140 nan 8.270 nan 0.000 0.516 91 L N 1.164 122.431 121.223 0.072 0.000 3.717 91 L HA -0.272 4.068 4.340 -0.000 0.000 0.414 91 L C -0.965 176.005 176.870 0.166 0.000 1.228 91 L CA 1.366 56.294 54.840 0.148 0.000 0.918 91 L CB -2.110 40.033 42.059 0.141 0.000 1.865 91 L HN 0.444 nan 8.230 nan 0.000 0.922 92 E N 0.636 120.895 120.200 0.097 0.000 2.293 92 E HA 0.436 4.786 4.350 -0.000 0.000 0.270 92 E C -2.158 174.465 176.600 0.040 0.000 0.879 92 E CA -1.957 54.491 56.400 0.080 0.000 0.756 92 E CB 2.013 31.745 29.700 0.053 0.000 1.208 92 E HN -0.023 nan 8.360 nan 0.000 0.428 93 P HA -0.031 nan 4.420 nan 0.000 0.263 93 P C 0.142 177.437 177.300 -0.008 0.000 1.195 93 P CA 0.320 63.412 63.100 -0.013 0.000 0.762 93 P CB 0.779 32.466 31.700 -0.022 0.000 0.799 94 R N 2.072 122.562 120.500 -0.017 0.000 2.152 94 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 94 R C 1.491 177.785 176.300 -0.009 0.000 1.117 94 R CA 1.337 57.430 56.100 -0.012 0.000 0.981 94 R CB -0.172 30.118 30.300 -0.017 0.000 0.870 94 R HN 0.590 nan 8.270 nan 0.000 0.451 95 G N -1.132 107.659 108.800 -0.015 0.000 2.613 95 G HA2 0.294 4.254 3.960 -0.000 0.000 0.303 95 G HA3 0.294 4.254 3.960 -0.000 0.000 0.303 95 G C 0.336 175.235 174.900 -0.001 0.000 1.312 95 G CA -0.163 44.933 45.100 -0.007 0.000 1.036 95 G HN 0.172 nan 8.290 nan 0.000 0.513 96 T N -2.024 112.537 114.554 0.012 0.000 2.124 96 T HA 0.280 4.630 4.350 -0.000 0.000 0.184 96 T C 1.048 175.764 174.700 0.028 0.000 0.688 96 T CA -0.410 61.702 62.100 0.020 0.000 1.680 96 T CB -0.425 68.459 68.868 0.027 0.000 3.188 96 T HN 0.547 nan 8.240 nan 0.000 0.398 97 R N 1.042 121.574 120.500 0.054 0.000 2.695 97 R HA 0.046 4.386 4.340 -0.000 0.000 0.304 97 R C -0.757 175.598 176.300 0.093 0.000 0.836 97 R CA 0.081 56.235 56.100 0.090 0.000 1.135 97 R CB -0.632 29.745 30.300 0.128 0.000 0.882 97 R HN 0.460 nan 8.270 nan 0.000 0.413 98 V N 8.384 128.319 119.914 0.035 0.000 2.257 98 V HA 0.319 4.439 4.120 -0.000 0.000 0.269 98 V C -0.657 175.397 176.094 -0.067 0.000 1.040 98 V CA -0.849 61.394 62.300 -0.095 0.000 0.813 98 V CB 0.164 31.915 31.823 -0.120 0.000 1.065 98 V HN 0.578 nan 8.190 nan 0.000 0.457 99 F N 3.793 123.726 119.950 -0.030 0.000 2.382 99 F HA 0.929 5.456 4.527 0.000 0.000 0.331 99 F C 0.591 176.367 175.800 -0.040 0.000 1.121 99 F CA -0.371 57.613 58.000 -0.027 0.000 1.183 99 F CB 0.485 39.473 39.000 -0.019 0.000 1.207 99 F HN 0.969 nan 8.300 nan 0.000 0.555 100 G N 1.773 110.641 108.800 0.113 0.000 3.067 100 G HA2 0.074 4.034 3.960 -0.000 0.000 0.686 100 G HA3 0.074 4.034 3.960 -0.000 0.000 0.686 100 G C -3.125 171.746 174.900 -0.049 0.000 1.119 100 G CA -1.412 43.693 45.100 0.008 0.000 0.790 100 G HN 0.683 nan 8.290 nan 0.000 0.605 101 P HA 0.424 nan 4.420 nan 0.000 0.270 101 P C 0.861 178.092 177.300 -0.116 0.000 1.221 101 P CA 0.363 63.461 63.100 -0.004 0.000 0.788 101 P CB 0.822 32.588 31.700 0.110 0.000 0.904 102 V N -2.363 117.536 119.914 -0.025 0.000 3.998 102 V HA 0.974 5.094 4.120 -0.000 0.000 0.297 102 V C -0.590 175.598 176.094 0.156 0.000 1.378 102 V CA -0.897 61.370 62.300 -0.054 0.000 0.949 102 V CB 0.787 32.590 31.823 -0.032 0.000 1.258 102 V HN 0.609 nan 8.190 nan 0.000 0.471 103 A N -0.687 122.218 122.820 0.143 0.000 2.515 103 A HA 0.726 5.046 4.320 -0.000 0.000 0.296 103 A C 0.507 178.163 177.584 0.120 0.000 1.094 103 A CA -0.803 51.355 52.037 0.202 0.000 0.718 103 A CB 1.626 20.776 19.000 0.249 0.000 1.307 103 A HN 0.737 nan 8.150 nan 0.000 0.408 104 R N 0.224 120.784 120.500 0.099 0.000 2.235 104 R HA -0.063 4.277 4.340 -0.000 0.000 0.213 104 R C 0.566 176.910 176.300 0.074 0.000 1.059 104 R CA 1.235 57.378 56.100 0.073 0.000 0.997 104 R CB 0.033 30.364 30.300 0.052 0.000 0.884 104 R HN 0.756 nan 8.270 nan 0.000 0.462 105 E N 1.189 121.441 120.200 0.086 0.000 2.110 105 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 105 E C 1.718 178.388 176.600 0.117 0.000 0.988 105 E CA 0.803 57.255 56.400 0.088 0.000 0.804 105 E CB -0.258 29.496 29.700 0.090 0.000 0.745 105 E HN 0.100 nan 8.360 nan 0.000 0.458 106 L N 0.378 121.685 121.223 0.140 0.000 2.263 106 L HA -0.167 4.173 4.340 -0.000 0.000 0.216 106 L C 2.259 179.251 176.870 0.203 0.000 1.111 106 L CA 1.414 56.391 54.840 0.228 0.000 0.773 106 L CB -0.495 41.663 42.059 0.166 0.000 0.906 106 L HN 0.028 nan 8.230 nan 0.000 0.439 107 R N 0.170 120.738 120.500 0.113 0.000 2.090 107 R HA -0.090 4.250 4.340 -0.000 0.000 0.228 107 R C 1.640 177.958 176.300 0.029 0.000 1.110 107 R CA 1.052 57.192 56.100 0.067 0.000 0.973 107 R CB 0.019 30.349 30.300 0.050 0.000 0.869 107 R HN 0.436 nan 8.270 nan 0.000 0.440 108 E N -0.165 120.055 120.200 0.032 0.000 2.463 108 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 108 E C 0.591 177.174 176.600 -0.027 0.000 1.083 108 E CA 0.178 56.580 56.400 0.004 0.000 0.872 108 E CB 0.494 30.203 29.700 0.016 0.000 0.966 108 E HN 0.112 nan 8.360 nan 0.000 0.491 109 K N -0.689 119.681 120.400 -0.049 0.000 2.402 109 K HA 0.141 4.461 4.320 -0.000 0.000 0.203 109 K C 1.018 177.308 176.600 -0.517 0.000 1.077 109 K CA 0.499 56.675 56.287 -0.185 0.000 1.051 109 K CB 1.568 34.076 32.500 0.014 0.000 0.907 109 K HN 0.220 nan 8.250 nan 0.000 0.554 110 G N 1.599 110.190 108.800 -0.348 0.000 2.141 110 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.231 110 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.231 110 G C 0.129 174.814 174.900 -0.358 0.000 0.984 110 G CA -0.284 44.609 45.100 -0.346 0.000 0.660 110 G HN 0.208 nan 8.290 nan 0.000 0.525 111 F N 1.599 121.548 119.950 -0.002 0.000 2.777 111 F HA 0.325 4.852 4.527 -0.000 0.000 0.291 111 F C 2.551 178.349 175.800 -0.004 0.000 1.187 111 F CA 0.308 58.304 58.000 -0.005 0.000 1.406 111 F CB -0.457 38.537 39.000 -0.009 0.000 0.982 111 F HN 0.382 nan 8.300 nan 0.000 0.509 112 M N -1.576 118.083 119.600 0.098 0.000 2.267 112 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 112 M C 2.080 178.421 176.300 0.070 0.000 1.063 112 M CA 1.589 56.930 55.300 0.069 0.000 1.090 112 M CB -0.493 32.125 32.600 0.029 0.000 1.392 112 M HN -0.032 nan 8.290 nan 0.000 0.422 113 K N 1.491 121.938 120.400 0.080 0.000 2.103 113 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 113 K C 1.924 178.562 176.600 0.062 0.000 1.048 113 K CA 1.253 57.579 56.287 0.065 0.000 0.930 113 K CB -0.357 32.185 32.500 0.072 0.000 0.716 113 K HN 0.452 nan 8.250 nan 0.000 0.444 114 I N 0.904 121.526 120.570 0.087 0.000 2.133 114 I HA -0.214 3.956 4.170 -0.000 0.000 0.238 114 I C 2.441 178.578 176.117 0.034 0.000 1.074 114 I CA 1.085 62.410 61.300 0.042 0.000 1.342 114 I CB -1.458 36.557 38.000 0.025 0.000 1.053 114 I HN -0.020 nan 8.210 nan 0.000 0.404 115 V N 0.365 120.312 119.914 0.055 0.000 2.568 115 V HA -0.207 3.913 4.120 -0.000 0.000 0.253 115 V C 2.530 178.646 176.094 0.036 0.000 1.072 115 V CA 2.166 64.493 62.300 0.045 0.000 1.084 115 V CB -1.196 30.661 31.823 0.057 0.000 0.676 115 V HN 0.512 nan 8.190 nan 0.000 0.469 116 S N 0.628 116.349 115.700 0.036 0.000 2.406 116 S HA 0.051 4.521 4.470 -0.000 0.000 0.228 116 S C 1.855 176.471 174.600 0.027 0.000 1.020 116 S CA 1.557 59.774 58.200 0.030 0.000 0.965 116 S CB -0.621 62.596 63.200 0.028 0.000 0.798 116 S HN 0.600 nan 8.310 nan 0.000 0.488 117 L N 1.072 122.311 121.223 0.026 0.000 2.509 117 L HA 0.355 4.695 4.340 -0.000 0.000 0.222 117 L C 1.227 178.113 176.870 0.026 0.000 1.123 117 L CA 0.102 54.958 54.840 0.026 0.000 0.856 117 L CB -0.327 41.744 42.059 0.021 0.000 0.985 117 L HN 0.321 nan 8.230 nan 0.000 0.456 118 A N 1.190 124.022 122.820 0.019 0.000 2.350 118 A HA 0.296 4.616 4.320 -0.000 0.000 0.293 118 A C -1.342 176.261 177.584 0.031 0.000 1.231 118 A CA -1.227 50.819 52.037 0.016 0.000 0.883 118 A CB -0.049 18.953 19.000 0.002 0.000 1.133 118 A HN -0.026 nan 8.150 nan 0.000 0.533 119 P HA -0.181 nan 4.420 nan 0.000 0.213 119 P C 0.464 177.790 177.300 0.042 0.000 1.170 119 P CA 1.236 64.362 63.100 0.043 0.000 0.898 119 P CB 0.185 31.917 31.700 0.053 0.000 0.787 120 E N 0.758 120.986 120.200 0.047 0.000 1.932 120 E HA 0.221 4.571 4.350 -0.000 0.000 0.259 120 E C -0.733 175.904 176.600 0.061 0.000 1.099 120 E CA -0.414 56.019 56.400 0.055 0.000 0.970 120 E CB -0.664 29.076 29.700 0.066 0.000 1.143 120 E HN -0.186 nan 8.360 nan 0.000 0.441 121 V N 6.514 126.460 119.914 0.054 0.000 2.229 121 V HA 0.102 4.222 4.120 -0.000 0.000 0.245 121 V C 0.595 176.731 176.094 0.070 0.000 1.243 121 V CA 0.038 62.374 62.300 0.060 0.000 1.176 121 V CB -0.711 31.142 31.823 0.048 0.000 1.323 121 V HN 0.677 nan 8.190 nan 0.000 0.499 122 L N 0.000 121.283 121.223 0.100 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.897 54.840 0.095 0.000 0.813 122 L CB 0.000 42.134 42.059 0.125 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502