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 3pyr_1_K 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 0.000 176.360 176.300 0.101 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 I N 3.353 123.996 120.570 0.122 0.000 2.428 2 I HA 0.568 4.738 4.170 -0.000 0.000 0.296 2 I C 0.042 176.242 176.117 0.139 0.000 0.985 2 I CA 0.345 61.711 61.300 0.108 0.000 1.260 2 I CB 1.735 39.773 38.000 0.062 0.000 1.389 2 I HN 0.733 nan 8.210 nan 0.000 0.484 3 Q N 5.580 125.444 119.800 0.106 0.000 2.565 3 Q HA 0.562 4.902 4.340 -0.000 0.000 0.294 3 Q C -2.666 173.356 176.000 0.037 0.000 1.005 3 Q CA -1.633 54.208 55.803 0.063 0.000 0.771 3 Q CB 1.618 30.401 28.738 0.075 0.000 1.486 3 Q HN 0.133 nan 8.270 nan 0.000 0.422 4 P HA -0.323 nan 4.420 nan 0.000 0.216 4 P C 0.874 178.191 177.300 0.029 0.000 1.062 4 P CA 2.052 65.156 63.100 0.006 0.000 0.995 4 P CB 0.105 31.803 31.700 -0.004 0.000 0.762 5 Q N -1.939 117.890 119.800 0.049 0.000 2.444 5 Q HA 0.048 4.388 4.340 -0.000 0.000 0.206 5 Q C -0.077 176.009 176.000 0.143 0.000 0.948 5 Q CA 0.465 56.319 55.803 0.086 0.000 0.946 5 Q CB -0.932 27.853 28.738 0.079 0.000 1.027 5 Q HN 0.192 nan 8.270 nan 0.000 0.513 6 T N 1.302 115.924 114.554 0.113 0.000 2.867 6 T HA -0.034 4.316 4.350 -0.000 0.000 0.297 6 T C -0.585 174.226 174.700 0.185 0.000 0.989 6 T CA 0.221 62.406 62.100 0.141 0.000 1.159 6 T CB 0.047 68.971 68.868 0.093 0.000 0.928 6 T HN 0.057 nan 8.240 nan 0.000 0.538 7 Y N 3.382 123.683 120.300 0.001 0.000 2.319 7 Y HA 0.348 4.898 4.550 0.000 0.000 0.328 7 Y C 0.177 176.069 175.900 -0.012 0.000 1.133 7 Y CA -0.989 57.107 58.100 -0.006 0.000 1.265 7 Y CB 0.546 39.003 38.460 -0.005 0.000 1.218 7 Y HN 0.291 nan 8.280 nan 0.000 0.508 8 L N 2.996 124.234 121.223 0.024 0.000 2.342 8 L HA 0.396 4.736 4.340 -0.000 0.000 0.271 8 L C -0.054 176.804 176.870 -0.020 0.000 1.008 8 L CA -1.310 53.527 54.840 -0.005 0.000 0.818 8 L CB 1.605 43.633 42.059 -0.051 0.000 1.296 8 L HN 0.545 nan 8.230 nan 0.000 0.427 9 E N 0.412 120.597 120.200 -0.026 0.000 2.343 9 E HA 0.350 4.700 4.350 -0.000 0.000 0.269 9 E C -0.919 175.622 176.600 -0.099 0.000 1.047 9 E CA -0.231 56.142 56.400 -0.046 0.000 0.874 9 E CB 1.349 31.023 29.700 -0.043 0.000 1.033 9 E HN 0.275 nan 8.360 nan 0.000 0.409 10 V N 4.107 123.954 119.914 -0.111 0.000 2.383 10 V HA 0.308 4.428 4.120 -0.000 0.000 0.275 10 V C 0.877 176.814 176.094 -0.261 0.000 1.036 10 V CA 0.301 62.505 62.300 -0.160 0.000 0.889 10 V CB 1.039 32.786 31.823 -0.127 0.000 0.985 10 V HN 0.897 nan 8.190 nan 0.000 0.459 11 A N 3.825 126.459 122.820 -0.310 0.000 2.072 11 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 11 A C 0.875 178.037 177.584 -0.702 0.000 1.156 11 A CA 0.725 52.488 52.037 -0.456 0.000 0.701 11 A CB -0.273 18.526 19.000 -0.335 0.000 0.816 11 A HN 0.897 nan 8.150 nan 0.000 0.458 12 D N -1.132 118.984 120.400 -0.475 0.000 2.549 12 D HA 0.231 4.871 4.640 -0.000 0.000 0.270 12 D C 0.114 176.271 176.300 -0.237 0.000 1.181 12 D CA -0.320 53.459 54.000 -0.369 0.000 1.070 12 D CB -0.054 40.645 40.800 -0.169 0.000 1.154 12 D HN 0.110 nan 8.370 nan 0.000 0.602 13 N N -1.970 116.746 118.700 0.026 0.000 2.313 13 N HA 0.013 4.753 4.740 -0.000 0.000 0.207 13 N C 0.508 176.053 175.510 0.059 0.000 1.141 13 N CA -0.211 52.931 53.050 0.155 0.000 0.830 13 N CB -0.164 38.455 38.487 0.221 0.000 1.008 13 N HN 0.313 nan 8.380 nan 0.000 0.481 14 T N -0.741 113.814 114.554 0.001 0.000 2.918 14 T HA 0.015 4.365 4.350 -0.000 0.000 0.271 14 T C 1.521 176.222 174.700 0.002 0.000 1.104 14 T CA 1.640 63.735 62.100 -0.007 0.000 1.114 14 T CB -0.429 68.418 68.868 -0.034 0.000 0.855 14 T HN 0.678 nan 8.240 nan 0.000 0.518 15 G N 0.513 109.321 108.800 0.013 0.000 2.278 15 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.210 15 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.210 15 G C 0.289 175.192 174.900 0.005 0.000 1.000 15 G CA -0.112 44.998 45.100 0.016 0.000 0.635 15 G HN 0.883 nan 8.290 nan 0.000 0.495 16 A N 0.147 122.959 122.820 -0.013 0.000 2.351 16 A HA 0.774 5.094 4.320 -0.000 0.000 0.257 16 A C 1.329 178.900 177.584 -0.022 0.000 1.087 16 A CA 0.605 52.627 52.037 -0.025 0.000 0.798 16 A CB 0.511 19.483 19.000 -0.047 0.000 1.033 16 A HN 0.235 nan 8.150 nan 0.000 0.488 17 R N -0.028 120.462 120.500 -0.017 0.000 2.276 17 R HA 0.225 4.565 4.340 -0.000 0.000 0.195 17 R C -0.364 175.926 176.300 -0.016 0.000 0.908 17 R CA 0.896 56.993 56.100 -0.005 0.000 1.083 17 R CB 0.223 30.536 30.300 0.020 0.000 1.182 17 R HN 0.752 nan 8.270 nan 0.000 0.608 18 K N 1.403 121.785 120.400 -0.029 0.000 2.535 18 K HA 0.352 4.672 4.320 -0.000 0.000 0.251 18 K C -0.918 175.586 176.600 -0.161 0.000 0.942 18 K CA -0.540 55.715 56.287 -0.053 0.000 0.798 18 K CB 2.584 35.112 32.500 0.047 0.000 1.267 18 K HN -0.066 nan 8.250 nan 0.000 0.434 19 I N 0.961 121.403 120.570 -0.214 0.000 2.465 19 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 19 I C -0.581 175.285 176.117 -0.419 0.000 1.014 19 I CA -1.024 60.105 61.300 -0.284 0.000 1.093 19 I CB 1.603 39.500 38.000 -0.172 0.000 1.267 19 I HN 0.759 nan 8.210 nan 0.000 0.431 20 M N 6.750 126.002 119.600 -0.581 0.000 2.185 20 M HA 0.265 4.745 4.480 -0.000 0.000 0.357 20 M C 0.090 176.275 176.300 -0.192 0.000 1.260 20 M CA -0.045 54.971 55.300 -0.473 0.000 1.124 20 M CB 1.036 33.360 32.600 -0.460 0.000 1.600 20 M HN 0.977 nan 8.290 nan 0.000 0.467 21 C N 5.609 124.852 119.300 -0.094 0.000 2.741 21 C HA 0.080 4.540 4.460 -0.000 0.000 0.403 21 C C 1.366 176.332 174.990 -0.040 0.000 1.282 21 C CA -0.289 58.699 59.018 -0.050 0.000 2.053 21 C CB -0.177 27.555 27.740 -0.012 0.000 2.731 21 C HN 0.972 nan 8.230 nan 0.000 0.680 22 I N 1.363 121.913 120.570 -0.033 0.000 4.398 22 I HA 0.331 4.501 4.170 -0.000 0.000 0.310 22 I C 0.457 176.563 176.117 -0.018 0.000 1.232 22 I CA 0.596 61.881 61.300 -0.025 0.000 1.312 22 I CB -0.395 37.588 38.000 -0.029 0.000 1.347 22 I HN 0.726 nan 8.210 nan 0.000 0.454 23 R N 0.107 120.595 120.500 -0.019 0.000 2.563 23 R HA 0.352 4.692 4.340 -0.000 0.000 0.262 23 R C -1.650 174.642 176.300 -0.013 0.000 1.128 23 R CA -0.304 55.785 56.100 -0.017 0.000 0.969 23 R CB 1.438 31.728 30.300 -0.016 0.000 1.251 23 R HN -0.179 nan 8.270 nan 0.000 0.442 24 V N 6.277 126.183 119.914 -0.013 0.000 2.427 24 V HA 0.389 4.509 4.120 -0.000 0.000 0.268 24 V C -0.373 175.721 176.094 -0.000 0.000 1.046 24 V CA -0.361 61.937 62.300 -0.003 0.000 0.970 24 V CB 0.599 32.422 31.823 -0.001 0.000 1.001 24 V HN 0.768 nan 8.190 nan 0.000 0.476 25 L N 8.164 129.392 121.223 0.008 0.000 2.283 25 L HA 0.497 4.837 4.340 -0.000 0.000 0.287 25 L C 0.235 177.117 176.870 0.021 0.000 1.073 25 L CA 0.290 55.138 54.840 0.013 0.000 0.822 25 L CB 0.371 42.440 42.059 0.017 0.000 1.186 25 L HN 0.943 nan 8.230 nan 0.000 0.436 26 K N 1.613 122.021 120.400 0.014 0.000 1.827 26 K HA 0.309 4.629 4.320 -0.000 0.000 0.258 26 K C 0.149 176.755 176.600 0.010 0.000 0.587 26 K CA -0.238 56.060 56.287 0.018 0.000 0.419 26 K CB 0.080 32.593 32.500 0.023 0.000 1.747 26 K HN 0.536 nan 8.250 nan 0.000 0.564 27 G N 0.458 109.263 108.800 0.009 0.000 2.680 27 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.274 27 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.274 27 G C 0.778 175.676 174.900 -0.003 0.000 1.292 27 G CA 0.562 45.664 45.100 0.004 0.000 1.007 27 G HN 0.583 nan 8.290 nan 0.000 0.578 28 S N -0.874 114.824 115.700 -0.004 0.000 2.500 28 S HA -0.104 4.366 4.470 -0.000 0.000 0.239 28 S C 0.918 175.510 174.600 -0.014 0.000 0.989 28 S CA 1.144 59.340 58.200 -0.007 0.000 0.951 28 S CB -0.269 62.928 63.200 -0.006 0.000 0.759 28 S HN 1.015 nan 8.310 nan 0.000 0.523 29 N N -0.102 118.587 118.700 -0.018 0.000 2.704 29 N HA 0.279 5.019 4.740 -0.000 0.000 0.226 29 N C -0.675 174.810 175.510 -0.042 0.000 1.368 29 N CA 0.026 53.057 53.050 -0.031 0.000 1.385 29 N CB -0.494 37.976 38.487 -0.028 0.000 1.500 29 N HN 0.307 nan 8.380 nan 0.000 0.580 30 A N 0.631 123.429 122.820 -0.037 0.000 2.477 30 A HA 0.329 4.649 4.320 -0.000 0.000 0.246 30 A C 1.089 178.607 177.584 -0.110 0.000 1.078 30 A CA -0.142 51.871 52.037 -0.040 0.000 0.770 30 A CB 0.613 19.608 19.000 -0.008 0.000 1.011 30 A HN 0.394 nan 8.150 nan 0.000 0.494 31 K N 0.551 120.844 120.400 -0.180 0.000 2.098 31 K HA 0.075 4.395 4.320 -0.000 0.000 0.203 31 K C -0.629 175.545 176.600 -0.711 0.000 1.051 31 K CA 1.234 57.210 56.287 -0.517 0.000 0.957 31 K CB -0.013 32.063 32.500 -0.707 0.000 0.738 31 K HN 0.779 nan 8.250 nan 0.000 0.447 32 Y N -1.263 119.044 120.300 0.012 0.000 2.609 32 Y HA 0.603 5.153 4.550 -0.000 0.000 0.342 32 Y C -0.863 175.045 175.900 0.014 0.000 1.058 32 Y CA -1.655 56.453 58.100 0.013 0.000 1.055 32 Y CB 1.811 40.280 38.460 0.014 0.000 1.292 32 Y HN -0.215 nan 8.280 nan 0.000 0.476 33 A N 0.891 123.822 122.820 0.185 0.000 2.353 33 A HA 0.680 5.000 4.320 -0.000 0.000 0.299 33 A C -0.532 177.106 177.584 0.090 0.000 1.089 33 A CA -0.550 51.550 52.037 0.106 0.000 0.736 33 A CB 1.514 20.552 19.000 0.063 0.000 1.195 33 A HN 0.690 nan 8.150 nan 0.000 0.447 34 T N 0.621 115.220 114.554 0.075 0.000 2.876 34 T HA 0.519 4.869 4.350 -0.000 0.000 0.277 34 T C 0.051 174.781 174.700 0.050 0.000 0.997 34 T CA -0.331 61.804 62.100 0.059 0.000 0.966 34 T CB 0.706 69.605 68.868 0.052 0.000 1.312 34 T HN 0.713 nan 8.240 nan 0.000 0.598 35 V N 1.722 121.669 119.914 0.056 0.000 2.644 35 V HA 0.359 4.479 4.120 -0.000 0.000 0.305 35 V C 1.777 177.901 176.094 0.051 0.000 1.053 35 V CA 1.344 63.673 62.300 0.048 0.000 1.186 35 V CB 0.035 31.910 31.823 0.086 0.000 0.895 35 V HN 1.276 nan 8.190 nan 0.000 0.490 36 G N 3.390 112.200 108.800 0.017 0.000 2.175 36 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 36 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 36 G C -0.151 174.822 174.900 0.122 0.000 0.982 36 G CA 0.042 45.191 45.100 0.082 0.000 0.641 36 G HN 0.692 nan 8.290 nan 0.000 0.527 37 D N 0.610 121.042 120.400 0.053 0.000 2.210 37 D HA 0.509 5.149 4.640 -0.000 0.000 0.249 37 D C 0.908 177.224 176.300 0.026 0.000 1.078 37 D CA 0.181 54.220 54.000 0.066 0.000 0.875 37 D CB 1.967 42.800 40.800 0.055 0.000 1.175 37 D HN 0.727 nan 8.370 nan 0.000 0.440 38 V N 0.275 120.228 119.914 0.064 0.000 2.567 38 V HA 0.686 4.806 4.120 -0.000 0.000 0.289 38 V C 0.284 176.389 176.094 0.017 0.000 1.049 38 V CA -0.653 61.669 62.300 0.037 0.000 0.969 38 V CB 0.868 32.749 31.823 0.096 0.000 0.995 38 V HN 0.499 nan 8.190 nan 0.000 0.471 39 I N 1.479 122.045 120.570 -0.007 0.000 2.802 39 I HA 0.764 4.934 4.170 -0.000 0.000 0.298 39 I C -0.625 175.481 176.117 -0.020 0.000 1.176 39 I CA -1.115 60.179 61.300 -0.011 0.000 1.025 39 I CB 2.165 40.154 38.000 -0.018 0.000 1.243 39 I HN 0.423 nan 8.210 nan 0.000 0.424 40 V N 3.828 123.732 119.914 -0.017 0.000 2.732 40 V HA 0.803 4.923 4.120 -0.000 0.000 0.297 40 V C 0.524 176.596 176.094 -0.036 0.000 1.060 40 V CA 0.294 62.580 62.300 -0.024 0.000 1.038 40 V CB 1.140 32.953 31.823 -0.018 0.000 1.003 40 V HN 1.021 nan 8.190 nan 0.000 0.481 41 A N 3.049 125.841 122.820 -0.046 0.000 2.582 41 A HA 0.624 4.944 4.320 -0.000 0.000 0.297 41 A C -0.578 176.962 177.584 -0.074 0.000 1.059 41 A CA -0.376 51.622 52.037 -0.066 0.000 0.705 41 A CB 1.675 20.627 19.000 -0.081 0.000 1.279 41 A HN 0.729 nan 8.150 nan 0.000 0.404 42 S N 0.718 116.366 115.700 -0.087 0.000 2.562 42 S HA 0.526 4.996 4.470 -0.000 0.000 0.275 42 S C -0.046 174.481 174.600 -0.122 0.000 1.281 42 S CA -0.330 57.819 58.200 -0.086 0.000 1.045 42 S CB 0.612 63.769 63.200 -0.071 0.000 0.962 42 S HN 1.143 nan 8.310 nan 0.000 0.503 43 V N 6.757 126.614 119.914 -0.096 0.000 2.455 43 V HA 0.235 4.355 4.120 -0.000 0.000 0.273 43 V C 0.989 177.022 176.094 -0.102 0.000 1.045 43 V CA -0.069 62.169 62.300 -0.103 0.000 0.976 43 V CB 1.064 32.847 31.823 -0.067 0.000 0.993 43 V HN 0.848 nan 8.190 nan 0.000 0.475 44 K N 3.478 123.789 120.400 -0.148 0.000 2.361 44 K HA 0.191 4.511 4.320 -0.000 0.000 0.194 44 K C 0.491 177.082 176.600 -0.014 0.000 1.032 44 K CA 0.331 56.558 56.287 -0.100 0.000 1.048 44 K CB 0.572 32.934 32.500 -0.231 0.000 0.842 44 K HN 0.966 nan 8.250 nan 0.000 0.526 45 E N -1.098 119.088 120.200 -0.023 0.000 2.388 45 E HA 0.592 4.942 4.350 -0.000 0.000 0.282 45 E C -1.796 174.802 176.600 -0.004 0.000 1.026 45 E CA -0.932 55.472 56.400 0.007 0.000 0.820 45 E CB 1.588 31.312 29.700 0.041 0.000 1.226 45 E HN -0.081 nan 8.360 nan 0.000 0.432 46 A N 2.453 125.275 122.820 0.003 0.000 2.594 46 A HA 0.611 4.931 4.320 -0.000 0.000 0.295 46 A C -1.196 176.394 177.584 0.010 0.000 1.071 46 A CA -0.803 51.235 52.037 0.002 0.000 0.685 46 A CB 1.074 20.070 19.000 -0.007 0.000 1.285 46 A HN 0.557 nan 8.150 nan 0.000 0.405 47 I N 1.666 122.245 120.570 0.015 0.000 2.892 47 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 47 I C -1.851 174.273 176.117 0.012 0.000 1.205 47 I CA -1.134 60.176 61.300 0.017 0.000 1.409 47 I CB 0.147 38.162 38.000 0.025 0.000 1.367 47 I HN 0.422 nan 8.210 nan 0.000 0.597 48 P HA 0.051 nan 4.420 nan 0.000 0.266 48 P C -0.655 176.649 177.300 0.008 0.000 1.195 48 P CA -0.102 63.003 63.100 0.008 0.000 0.768 48 P CB 0.145 31.850 31.700 0.008 0.000 0.838 49 R N 0.133 120.637 120.500 0.005 0.000 3.358 49 R HA -0.205 4.135 4.340 -0.000 0.000 0.248 49 R C 0.448 176.752 176.300 0.006 0.000 0.981 49 R CA 0.699 56.802 56.100 0.005 0.000 0.662 49 R CB -2.614 27.689 30.300 0.004 0.000 1.037 49 R HN 0.545 nan 8.270 nan 0.000 0.460 50 G N -0.409 108.395 108.800 0.006 0.000 2.570 50 G HA2 0.396 4.356 3.960 -0.000 0.000 0.276 50 G HA3 0.396 4.356 3.960 -0.000 0.000 0.276 50 G C 1.146 176.049 174.900 0.004 0.000 1.346 50 G CA -0.097 45.007 45.100 0.008 0.000 1.034 50 G HN 0.391 nan 8.290 nan 0.000 0.512 51 A N -1.761 121.061 122.820 0.004 0.000 2.016 51 A HA 0.408 4.728 4.320 -0.000 0.000 0.217 51 A C 0.711 178.293 177.584 -0.004 0.000 1.162 51 A CA 0.920 52.958 52.037 0.001 0.000 0.662 51 A CB -0.019 18.983 19.000 0.002 0.000 0.812 51 A HN 0.513 nan 8.150 nan 0.000 0.450 52 V N 0.521 120.431 119.914 -0.007 0.000 2.638 52 V HA 0.400 4.520 4.120 -0.000 0.000 0.306 52 V C -0.776 175.311 176.094 -0.012 0.000 1.052 52 V CA -0.908 61.385 62.300 -0.012 0.000 0.885 52 V CB 1.968 33.779 31.823 -0.020 0.000 0.999 52 V HN 0.327 nan 8.190 nan 0.000 0.424 53 K N 1.789 122.181 120.400 -0.012 0.000 2.210 53 K HA 0.543 4.863 4.320 -0.000 0.000 0.236 53 K C 0.034 176.624 176.600 -0.016 0.000 1.016 53 K CA -0.735 55.546 56.287 -0.011 0.000 0.913 53 K CB 0.675 33.171 32.500 -0.007 0.000 1.141 53 K HN 0.656 nan 8.250 nan 0.000 0.462 54 E N -0.003 120.189 120.200 -0.013 0.000 2.415 54 E HA 0.134 4.484 4.350 -0.000 0.000 0.262 54 E C 0.673 177.262 176.600 -0.017 0.000 1.038 54 E CA 0.912 57.302 56.400 -0.016 0.000 0.921 54 E CB 0.206 29.902 29.700 -0.007 0.000 0.950 54 E HN 0.745 nan 8.360 nan 0.000 0.438 55 G N 2.837 111.623 108.800 -0.025 0.000 2.212 55 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.266 55 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.266 55 G C -0.263 174.623 174.900 -0.024 0.000 0.978 55 G CA 0.217 45.304 45.100 -0.022 0.000 0.632 55 G HN 0.586 nan 8.290 nan 0.000 0.537 56 D N 0.960 121.344 120.400 -0.026 0.000 2.358 56 D HA 0.407 5.047 4.640 -0.000 0.000 0.258 56 D C 0.730 177.010 176.300 -0.032 0.000 1.223 56 D CA 0.014 53.999 54.000 -0.025 0.000 0.886 56 D CB 1.457 42.243 40.800 -0.023 0.000 1.120 56 D HN 0.188 nan 8.370 nan 0.000 0.482 57 V N 3.668 123.566 119.914 -0.028 0.000 2.470 57 V HA 0.263 4.383 4.120 -0.000 0.000 0.276 57 V C 0.714 176.791 176.094 -0.029 0.000 1.040 57 V CA -0.290 61.992 62.300 -0.030 0.000 1.008 57 V CB 0.837 32.646 31.823 -0.024 0.000 0.990 57 V HN 0.390 nan 8.190 nan 0.000 0.477 58 V N 2.787 122.680 119.914 -0.035 0.000 3.141 58 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 58 V C -0.653 175.422 176.094 -0.032 0.000 1.157 58 V CA -1.277 61.003 62.300 -0.032 0.000 1.041 58 V CB 2.335 34.135 31.823 -0.039 0.000 1.071 58 V HN 0.701 nan 8.190 nan 0.000 0.441 59 K N 1.339 121.724 120.400 -0.025 0.000 2.159 59 K HA 0.879 5.199 4.320 -0.000 0.000 0.266 59 K C -0.387 176.191 176.600 -0.037 0.000 0.975 59 K CA -0.132 56.142 56.287 -0.022 0.000 0.865 59 K CB 1.897 34.396 32.500 -0.003 0.000 1.087 59 K HN 1.197 nan 8.250 nan 0.000 0.446 60 A N 1.521 124.312 122.820 -0.049 0.000 2.569 60 A HA 0.660 4.980 4.320 -0.000 0.000 0.290 60 A C -1.671 175.849 177.584 -0.107 0.000 1.136 60 A CA -0.719 51.268 52.037 -0.083 0.000 0.710 60 A CB 2.033 20.977 19.000 -0.093 0.000 1.303 60 A HN 0.432 nan 8.150 nan 0.000 0.413 61 V N 1.398 121.203 119.914 -0.183 0.000 2.525 61 V HA 0.523 4.643 4.120 -0.000 0.000 0.299 61 V C -0.617 175.327 176.094 -0.249 0.000 1.034 61 V CA -0.528 61.612 62.300 -0.266 0.000 0.863 61 V CB 1.445 32.917 31.823 -0.584 0.000 0.999 61 V HN 0.910 nan 8.190 nan 0.000 0.423 62 V N 7.485 127.299 119.914 -0.167 0.000 2.617 62 V HA 0.075 4.195 4.120 -0.000 0.000 0.304 62 V C 1.241 177.241 176.094 -0.157 0.000 1.040 62 V CA 1.142 63.365 62.300 -0.128 0.000 1.149 62 V CB 1.082 32.871 31.823 -0.058 0.000 0.914 62 V HN 1.017 nan 8.190 nan 0.000 0.487 63 V N 1.882 121.694 119.914 -0.170 0.000 3.473 63 V HA 0.470 4.590 4.120 -0.000 0.000 0.253 63 V C 0.665 176.612 176.094 -0.244 0.000 1.340 63 V CA 0.068 62.251 62.300 -0.196 0.000 1.103 63 V CB 0.103 31.783 31.823 -0.239 0.000 0.881 63 V HN 0.762 nan 8.190 nan 0.000 0.451 64 R N 0.837 121.182 120.500 -0.257 0.000 2.698 64 R HA 0.710 5.050 4.340 -0.000 0.000 0.275 64 R C -1.007 175.289 176.300 -0.007 0.000 1.001 64 R CA 0.329 56.220 56.100 -0.349 0.000 0.896 64 R CB 2.342 32.160 30.300 -0.803 0.000 1.218 64 R HN 0.532 nan 8.270 nan 0.000 0.462 65 T N -1.769 112.943 114.554 0.264 0.000 2.896 65 T HA 0.299 4.649 4.350 -0.000 0.000 0.297 65 T C 0.314 175.134 174.700 0.201 0.000 1.108 65 T CA -0.954 61.253 62.100 0.179 0.000 1.004 65 T CB 2.317 71.262 68.868 0.129 0.000 1.159 65 T HN 0.452 nan 8.240 nan 0.000 0.499 66 K N 0.423 120.888 120.400 0.108 0.000 2.243 66 K HA 0.239 4.559 4.320 -0.000 0.000 0.201 66 K C 0.626 177.248 176.600 0.038 0.000 1.051 66 K CA 0.651 56.984 56.287 0.077 0.000 0.970 66 K CB -0.099 32.432 32.500 0.053 0.000 0.755 66 K HN 0.522 nan 8.250 nan 0.000 0.465 67 K N 2.614 123.030 120.400 0.027 0.000 2.258 67 K HA 0.036 4.356 4.320 -0.000 0.000 0.284 67 K C -0.830 175.764 176.600 -0.010 0.000 1.051 67 K CA -0.458 55.826 56.287 -0.006 0.000 0.923 67 K CB 0.573 33.057 32.500 -0.027 0.000 1.046 67 K HN 0.126 nan 8.250 nan 0.000 0.474 68 E N 3.382 123.561 120.200 -0.035 0.000 2.414 68 E HA 0.038 4.388 4.350 -0.000 0.000 0.263 68 E C -0.707 175.867 176.600 -0.042 0.000 1.000 68 E CA -0.294 56.072 56.400 -0.057 0.000 0.914 68 E CB 0.501 30.160 29.700 -0.069 0.000 0.948 68 E HN 0.220 nan 8.360 nan 0.000 0.444 69 V N 3.567 123.455 119.914 -0.044 0.000 2.407 69 V HA 0.174 4.294 4.120 -0.000 0.000 0.278 69 V C 0.626 176.703 176.094 -0.028 0.000 1.037 69 V CA -0.730 61.558 62.300 -0.020 0.000 0.900 69 V CB 0.760 32.588 31.823 0.008 0.000 0.983 69 V HN 0.526 nan 8.190 nan 0.000 0.459 70 K N 4.850 125.239 120.400 -0.018 0.000 2.276 70 K HA 0.445 4.765 4.320 -0.000 0.000 0.283 70 K C -0.240 176.355 176.600 -0.009 0.000 1.044 70 K CA -0.647 55.629 56.287 -0.018 0.000 0.944 70 K CB 0.787 33.278 32.500 -0.015 0.000 1.012 70 K HN 0.458 nan 8.250 nan 0.000 0.472 71 R N 2.632 123.125 120.500 -0.012 0.000 2.486 71 R HA 0.166 4.506 4.340 -0.000 0.000 0.286 71 R C -1.876 174.422 176.300 -0.003 0.000 0.999 71 R CA -2.411 53.686 56.100 -0.005 0.000 0.993 71 R CB 0.370 30.665 30.300 -0.008 0.000 1.084 71 R HN 0.399 nan 8.270 nan 0.000 0.487 72 P HA -0.141 nan 4.420 nan 0.000 0.218 72 P C 0.112 177.412 177.300 -0.001 0.000 1.148 72 P CA 1.214 64.315 63.100 0.002 0.000 0.822 72 P CB 0.134 31.837 31.700 0.005 0.000 0.784 73 D N -2.014 118.385 120.400 -0.001 0.000 2.332 73 D HA 0.139 4.779 4.640 -0.000 0.000 0.244 73 D C 1.451 177.748 176.300 -0.006 0.000 1.136 73 D CA 0.567 54.566 54.000 -0.003 0.000 0.884 73 D CB -1.019 39.780 40.800 -0.002 0.000 0.906 73 D HN 0.224 nan 8.370 nan 0.000 0.520 74 G N -0.431 108.364 108.800 -0.007 0.000 2.304 74 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.252 74 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.252 74 G C 0.601 175.493 174.900 -0.015 0.000 1.014 74 G CA 0.417 45.511 45.100 -0.010 0.000 0.619 74 G HN 0.689 nan 8.290 nan 0.000 0.525 75 S N 0.373 116.064 115.700 -0.015 0.000 2.587 75 S HA 0.693 5.163 4.470 -0.000 0.000 0.260 75 S C 0.497 175.079 174.600 -0.030 0.000 1.353 75 S CA 1.160 59.347 58.200 -0.022 0.000 0.995 75 S CB 0.984 64.171 63.200 -0.020 0.000 0.912 75 S HN 2.020 nan 8.310 nan 0.000 0.568 76 A N 2.224 125.018 122.820 -0.043 0.000 2.593 76 A HA 0.838 5.158 4.320 -0.000 0.000 0.290 76 A C -1.171 176.358 177.584 -0.091 0.000 1.126 76 A CA -0.661 51.342 52.037 -0.058 0.000 0.695 76 A CB 1.442 20.409 19.000 -0.054 0.000 1.290 76 A HN 0.859 nan 8.150 nan 0.000 0.414 77 I N 0.157 120.650 120.570 -0.129 0.000 2.743 77 I HA 0.603 4.773 4.170 -0.000 0.000 0.292 77 I C -1.350 174.573 176.117 -0.322 0.000 1.343 77 I CA -0.274 60.887 61.300 -0.233 0.000 1.038 77 I CB 2.025 39.876 38.000 -0.248 0.000 1.311 77 I HN 0.987 nan 8.210 nan 0.000 0.426 78 R N 5.993 126.231 120.500 -0.436 0.000 2.584 78 R HA 0.615 4.955 4.340 -0.000 0.000 0.276 78 R C -1.922 174.090 176.300 -0.479 0.000 1.046 78 R CA -0.355 55.521 56.100 -0.374 0.000 0.906 78 R CB 1.818 32.022 30.300 -0.161 0.000 1.215 78 R HN 0.408 nan 8.270 nan 0.000 0.449 79 F N 0.864 120.810 119.950 -0.005 0.000 2.450 79 F HA 0.339 4.866 4.527 -0.000 0.000 0.361 79 F C 1.168 176.966 175.800 -0.002 0.000 1.092 79 F CA -0.555 57.442 58.000 -0.004 0.000 1.105 79 F CB 0.856 39.853 39.000 -0.006 0.000 1.458 79 F HN 0.541 nan 8.300 nan 0.000 0.496 80 D N -0.958 119.582 120.400 0.234 0.000 2.355 80 D HA 0.080 4.720 4.640 -0.000 0.000 0.206 80 D C -0.639 175.717 176.300 0.094 0.000 1.010 80 D CA 0.865 54.936 54.000 0.119 0.000 0.875 80 D CB -0.030 40.824 40.800 0.090 0.000 0.966 80 D HN 0.500 nan 8.370 nan 0.000 0.512 81 D N -1.255 119.207 120.400 0.103 0.000 2.609 81 D HA 0.192 4.832 4.640 -0.000 0.000 0.239 81 D C -1.027 175.296 176.300 0.038 0.000 1.229 81 D CA -0.814 53.219 54.000 0.056 0.000 0.808 81 D CB 0.121 40.938 40.800 0.029 0.000 1.448 81 D HN -0.352 nan 8.370 nan 0.000 0.433 82 N N -0.404 118.312 118.700 0.027 0.000 2.414 82 N HA 0.639 5.379 4.740 -0.000 0.000 0.256 82 N C -0.743 174.744 175.510 -0.038 0.000 1.029 82 N CA -0.375 52.679 53.050 0.006 0.000 0.948 82 N CB 1.555 40.060 38.487 0.029 0.000 1.102 82 N HN 0.644 nan 8.380 nan 0.000 0.496 83 A N 1.111 123.874 122.820 -0.095 0.000 2.430 83 A HA 0.983 5.303 4.320 -0.000 0.000 0.300 83 A C -0.984 176.512 177.584 -0.147 0.000 1.124 83 A CA -0.631 51.328 52.037 -0.131 0.000 0.766 83 A CB 1.474 20.364 19.000 -0.184 0.000 1.328 83 A HN 0.687 nan 8.150 nan 0.000 0.424 84 A N -0.513 122.212 122.820 -0.158 0.000 2.601 84 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 84 A C -1.575 175.901 177.584 -0.180 0.000 1.075 84 A CA -0.364 51.573 52.037 -0.167 0.000 0.671 84 A CB 0.861 19.781 19.000 -0.133 0.000 1.277 84 A HN 1.449 nan 8.150 nan 0.000 0.417 85 V N 1.335 121.133 119.914 -0.193 0.000 2.555 85 V HA 0.448 4.568 4.120 -0.000 0.000 0.302 85 V C -0.508 175.499 176.094 -0.146 0.000 1.038 85 V CA -0.408 61.784 62.300 -0.179 0.000 0.887 85 V CB 1.529 33.236 31.823 -0.193 0.000 0.991 85 V HN 0.687 nan 8.190 nan 0.000 0.434 86 I N 5.633 126.135 120.570 -0.112 0.000 2.529 86 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 86 I C 0.189 176.270 176.117 -0.060 0.000 1.082 86 I CA 0.636 61.888 61.300 -0.080 0.000 1.406 86 I CB 0.436 38.397 38.000 -0.064 0.000 1.405 86 I HN 0.455 nan 8.210 nan 0.000 0.548 87 I N 2.096 122.643 120.570 -0.038 0.000 3.206 87 I HA 0.597 4.767 4.170 -0.000 0.000 0.313 87 I C -0.271 175.852 176.117 0.010 0.000 1.103 87 I CA -1.194 60.104 61.300 -0.004 0.000 0.985 87 I CB 1.465 39.481 38.000 0.026 0.000 1.240 87 I HN 0.401 nan 8.210 nan 0.000 0.464 88 N N 1.302 120.018 118.700 0.026 0.000 2.476 88 N HA 0.231 4.971 4.740 -0.000 0.000 0.275 88 N C 0.246 175.774 175.510 0.029 0.000 1.190 88 N CA -0.214 52.849 53.050 0.022 0.000 0.977 88 N CB 1.158 39.659 38.487 0.022 0.000 1.200 88 N HN 0.633 nan 8.380 nan 0.000 0.515 89 N N 0.304 119.016 118.700 0.020 0.000 2.381 89 N HA -0.133 4.607 4.740 -0.000 0.000 0.182 89 N C 0.835 176.358 175.510 0.021 0.000 1.025 89 N CA 0.611 53.673 53.050 0.020 0.000 0.888 89 N CB 0.063 38.556 38.487 0.011 0.000 0.965 89 N HN 0.522 nan 8.380 nan 0.000 0.438 90 Q N 0.493 120.306 119.800 0.020 0.000 2.488 90 Q HA 0.095 4.435 4.340 -0.000 0.000 0.211 90 Q C -0.064 175.954 176.000 0.030 0.000 0.967 90 Q CA 0.383 56.197 55.803 0.018 0.000 0.926 90 Q CB 0.092 28.839 28.738 0.015 0.000 0.992 90 Q HN 0.174 nan 8.270 nan 0.000 0.506 91 L N 0.785 122.042 121.223 0.055 0.000 4.140 91 L HA -0.240 4.100 4.340 -0.000 0.000 0.406 91 L C -0.977 175.979 176.870 0.142 0.000 1.175 91 L CA 1.131 56.039 54.840 0.114 0.000 0.939 91 L CB -2.092 40.022 42.059 0.091 0.000 2.105 91 L HN 0.417 nan 8.230 nan 0.000 0.803 92 E N 1.034 121.286 120.200 0.088 0.000 2.212 92 E HA 0.436 4.786 4.350 -0.000 0.000 0.268 92 E C -2.093 174.538 176.600 0.052 0.000 0.902 92 E CA -1.983 54.466 56.400 0.080 0.000 0.779 92 E CB 1.630 31.360 29.700 0.050 0.000 1.172 92 E HN -0.024 nan 8.360 nan 0.000 0.409 93 P HA -0.032 nan 4.420 nan 0.000 0.262 93 P C 0.208 177.510 177.300 0.003 0.000 1.199 93 P CA 0.373 63.477 63.100 0.006 0.000 0.763 93 P CB 0.636 32.335 31.700 -0.001 0.000 0.790 94 R N 2.259 122.755 120.500 -0.006 0.000 2.120 94 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 94 R C 1.483 177.782 176.300 -0.002 0.000 1.123 94 R CA 1.431 57.529 56.100 -0.004 0.000 0.975 94 R CB -0.223 30.070 30.300 -0.011 0.000 0.866 94 R HN 0.573 nan 8.270 nan 0.000 0.446 95 G N -0.924 107.872 108.800 -0.008 0.000 2.531 95 G HA2 0.296 4.256 3.960 -0.000 0.000 0.313 95 G HA3 0.296 4.256 3.960 -0.000 0.000 0.313 95 G C 0.210 175.116 174.900 0.011 0.000 1.238 95 G CA -0.218 44.883 45.100 0.003 0.000 0.994 95 G HN 0.206 nan 8.290 nan 0.000 0.493 96 T N -2.272 112.298 114.554 0.027 0.000 3.123 96 T HA 0.328 4.678 4.350 -0.000 0.000 0.266 96 T C 0.917 175.649 174.700 0.052 0.000 1.170 96 T CA -0.467 61.654 62.100 0.034 0.000 0.978 96 T CB -0.161 68.728 68.868 0.036 0.000 2.402 96 T HN 0.635 nan 8.240 nan 0.000 0.525 97 R N 0.691 121.234 120.500 0.072 0.000 3.958 97 R HA -0.045 4.295 4.340 -0.000 0.000 0.186 97 R C -0.661 175.739 176.300 0.166 0.000 0.520 97 R CA 0.059 56.226 56.100 0.112 0.000 0.917 97 R CB -0.949 29.424 30.300 0.121 0.000 1.014 97 R HN 0.495 nan 8.270 nan 0.000 0.296 98 V N 8.193 128.160 119.914 0.090 0.000 2.311 98 V HA 0.372 4.492 4.120 -0.000 0.000 0.275 98 V C -0.522 175.577 176.094 0.009 0.000 1.022 98 V CA -0.817 61.465 62.300 -0.030 0.000 0.830 98 V CB 0.307 32.070 31.823 -0.099 0.000 1.012 98 V HN 0.549 nan 8.190 nan 0.000 0.452 99 F N 4.168 124.097 119.950 -0.035 0.000 2.370 99 F HA 0.970 5.497 4.527 -0.000 0.000 0.324 99 F C 0.619 176.389 175.800 -0.050 0.000 1.116 99 F CA -0.851 57.129 58.000 -0.034 0.000 1.123 99 F CB 0.230 39.215 39.000 -0.024 0.000 1.238 99 F HN 1.032 nan 8.300 nan 0.000 0.536 100 G N 0.936 109.799 108.800 0.105 0.000 2.785 100 G HA2 0.053 4.013 3.960 -0.000 0.000 0.686 100 G HA3 0.053 4.013 3.960 -0.000 0.000 0.686 100 G C -3.078 171.785 174.900 -0.062 0.000 1.155 100 G CA -1.301 43.793 45.100 -0.009 0.000 0.760 100 G HN 0.667 nan 8.290 nan 0.000 0.624 101 P HA 0.471 nan 4.420 nan 0.000 0.273 101 P C 0.427 177.630 177.300 -0.161 0.000 1.258 101 P CA 0.528 63.600 63.100 -0.047 0.000 0.802 101 P CB 0.569 32.304 31.700 0.058 0.000 1.040 102 V N -5.657 114.217 119.914 -0.067 0.000 3.242 102 V HA 0.843 4.963 4.120 -0.000 0.000 0.298 102 V C -0.952 175.213 176.094 0.119 0.000 1.352 102 V CA -1.377 60.872 62.300 -0.085 0.000 1.052 102 V CB 1.232 33.019 31.823 -0.060 0.000 1.101 102 V HN 0.637 nan 8.190 nan 0.000 0.446 103 A N 1.206 124.113 122.820 0.145 0.000 2.286 103 A HA 0.668 4.988 4.320 -0.000 0.000 0.286 103 A C 1.024 178.678 177.584 0.117 0.000 1.097 103 A CA -0.527 51.635 52.037 0.207 0.000 0.821 103 A CB 0.627 19.760 19.000 0.221 0.000 1.076 103 A HN 0.932 nan 8.150 nan 0.000 0.490 104 R N 0.381 120.941 120.500 0.100 0.000 2.189 104 R HA -0.110 4.230 4.340 -0.000 0.000 0.223 104 R C 0.848 177.194 176.300 0.076 0.000 1.092 104 R CA 1.410 57.555 56.100 0.074 0.000 0.989 104 R CB -0.117 30.217 30.300 0.056 0.000 0.876 104 R HN 0.799 nan 8.270 nan 0.000 0.457 105 E N 1.000 121.250 120.200 0.084 0.000 2.209 105 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 105 E C 1.640 178.310 176.600 0.117 0.000 0.993 105 E CA 0.812 57.264 56.400 0.086 0.000 0.819 105 E CB -0.202 29.549 29.700 0.085 0.000 0.745 105 E HN 0.135 nan 8.360 nan 0.000 0.477 106 L N 0.092 121.393 121.223 0.130 0.000 2.265 106 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 106 L C 2.251 179.247 176.870 0.211 0.000 1.117 106 L CA 1.338 56.305 54.840 0.213 0.000 0.782 106 L CB -0.421 41.719 42.059 0.136 0.000 0.914 106 L HN 0.019 nan 8.230 nan 0.000 0.441 107 R N 0.342 120.915 120.500 0.120 0.000 2.057 107 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 107 R C 1.825 178.153 176.300 0.048 0.000 1.136 107 R CA 1.257 57.404 56.100 0.079 0.000 0.952 107 R CB -0.062 30.272 30.300 0.056 0.000 0.848 107 R HN 0.409 nan 8.270 nan 0.000 0.430 108 E N -0.020 120.208 120.200 0.047 0.000 2.515 108 E HA -0.098 4.252 4.350 -0.000 0.000 0.201 108 E C 0.984 177.586 176.600 0.002 0.000 1.071 108 E CA 0.365 56.778 56.400 0.022 0.000 0.880 108 E CB 0.320 30.037 29.700 0.028 0.000 0.828 108 E HN 0.139 nan 8.360 nan 0.000 0.540 109 K N -0.770 119.633 120.400 0.005 0.000 2.360 109 K HA 0.119 4.439 4.320 -0.000 0.000 0.196 109 K C 1.079 177.477 176.600 -0.336 0.000 1.049 109 K CA 0.642 56.881 56.287 -0.080 0.000 1.049 109 K CB 1.461 34.029 32.500 0.113 0.000 0.881 109 K HN 0.215 nan 8.250 nan 0.000 0.542 110 G N 1.522 110.171 108.800 -0.251 0.000 2.131 110 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.201 110 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.201 110 G C -0.032 174.656 174.900 -0.354 0.000 1.000 110 G CA -0.415 44.506 45.100 -0.299 0.000 0.680 110 G HN 0.180 nan 8.290 nan 0.000 0.514 111 F N 1.391 121.341 119.950 -0.000 0.000 2.916 111 F HA 0.350 4.877 4.527 0.000 0.000 0.294 111 F C 2.411 178.210 175.800 -0.002 0.000 1.189 111 F CA 0.035 58.033 58.000 -0.004 0.000 1.369 111 F CB -0.163 38.833 39.000 -0.007 0.000 0.961 111 F HN 0.353 nan 8.300 nan 0.000 0.508 112 M N -1.824 117.842 119.600 0.109 0.000 2.358 112 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 112 M C 2.026 178.370 176.300 0.073 0.000 1.064 112 M CA 1.431 56.776 55.300 0.075 0.000 1.093 112 M CB -0.429 32.193 32.600 0.036 0.000 1.401 112 M HN -0.025 nan 8.290 nan 0.000 0.440 113 K N 1.647 122.097 120.400 0.083 0.000 2.074 113 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 113 K C 1.968 178.607 176.600 0.065 0.000 1.048 113 K CA 1.434 57.763 56.287 0.070 0.000 0.926 113 K CB -0.372 32.176 32.500 0.080 0.000 0.713 113 K HN 0.448 nan 8.250 nan 0.000 0.444 114 I N 0.909 121.531 120.570 0.086 0.000 2.233 114 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 114 I C 2.439 178.574 176.117 0.030 0.000 1.093 114 I CA 0.940 62.263 61.300 0.039 0.000 1.380 114 I CB -1.396 36.607 38.000 0.006 0.000 1.067 114 I HN -0.035 nan 8.210 nan 0.000 0.413 115 V N 0.111 120.057 119.914 0.052 0.000 2.594 115 V HA -0.177 3.943 4.120 -0.000 0.000 0.253 115 V C 2.575 178.691 176.094 0.036 0.000 1.069 115 V CA 1.965 64.290 62.300 0.043 0.000 1.082 115 V CB -1.093 30.763 31.823 0.056 0.000 0.680 115 V HN 0.490 nan 8.190 nan 0.000 0.469 116 S N 0.993 116.715 115.700 0.037 0.000 2.345 116 S HA -0.052 4.418 4.470 -0.000 0.000 0.219 116 S C 1.987 176.605 174.600 0.030 0.000 1.031 116 S CA 1.647 59.866 58.200 0.032 0.000 0.984 116 S CB -0.879 62.339 63.200 0.031 0.000 0.874 116 S HN 0.558 nan 8.310 nan 0.000 0.451 117 L N 1.679 122.920 121.223 0.029 0.000 2.201 117 L HA 0.174 4.514 4.340 -0.000 0.000 0.212 117 L C 1.624 178.514 176.870 0.033 0.000 1.105 117 L CA 0.378 55.236 54.840 0.031 0.000 0.775 117 L CB -0.753 41.322 42.059 0.028 0.000 0.913 117 L HN 0.391 nan 8.230 nan 0.000 0.440 118 A N 0.573 123.406 122.820 0.022 0.000 2.511 118 A HA 0.169 4.489 4.320 -0.000 0.000 0.242 118 A C -1.337 176.266 177.584 0.032 0.000 1.069 118 A CA -0.936 51.111 52.037 0.018 0.000 0.763 118 A CB -0.100 18.901 19.000 0.002 0.000 1.001 118 A HN 0.028 nan 8.150 nan 0.000 0.498 119 P HA -0.028 nan 4.420 nan 0.000 0.215 119 P C 0.300 177.624 177.300 0.040 0.000 1.160 119 P CA 1.029 64.155 63.100 0.043 0.000 0.869 119 P CB 0.202 31.935 31.700 0.055 0.000 0.782 120 E N 0.557 120.782 120.200 0.042 0.000 2.121 120 E HA 0.292 4.642 4.350 -0.000 0.000 0.255 120 E C -1.013 175.620 176.600 0.055 0.000 0.906 120 E CA -0.564 55.866 56.400 0.050 0.000 0.745 120 E CB 0.292 30.029 29.700 0.062 0.000 1.155 120 E HN -0.250 nan 8.360 nan 0.000 0.424 121 V N 6.691 126.636 119.914 0.051 0.000 2.223 121 V HA 0.158 4.278 4.120 -0.000 0.000 0.249 121 V C 0.560 176.698 176.094 0.074 0.000 1.233 121 V CA -0.121 62.214 62.300 0.058 0.000 1.131 121 V CB -0.531 31.321 31.823 0.048 0.000 1.298 121 V HN 0.735 nan 8.190 nan 0.000 0.498 122 L N 0.000 121.288 121.223 0.109 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.907 54.840 0.111 0.000 0.813 122 L CB 0.000 42.149 42.059 0.149 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502