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 2qp1_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 Q N 2.598 122.404 119.800 0.010 0.000 2.525 2 Q HA 0.464 4.804 4.340 -0.000 0.000 0.203 2 Q C 0.282 176.272 176.000 -0.017 0.000 0.947 2 Q CA 1.335 57.137 55.803 -0.001 0.000 0.881 2 Q CB -0.013 28.726 28.738 0.003 0.000 1.049 2 Q HN 1.487 nan 8.270 nan 0.000 0.600 3 V N -0.278 119.631 119.914 -0.008 0.000 3.765 3 V HA -0.254 3.866 4.120 -0.000 0.000 0.536 3 V C -0.565 175.495 176.094 -0.057 0.000 0.682 3 V CA -0.184 62.107 62.300 -0.016 0.000 2.098 3 V CB -0.758 31.049 31.823 -0.025 0.000 2.497 3 V HN 0.191 nan 8.190 nan 0.000 0.519 4 I N 4.876 125.398 120.570 -0.080 0.000 2.304 4 I HA 0.551 4.721 4.170 -0.000 0.000 0.291 4 I C 0.681 176.670 176.117 -0.213 0.000 1.018 4 I CA -0.211 60.965 61.300 -0.206 0.000 1.260 4 I CB 0.923 38.655 38.000 -0.448 0.000 1.390 4 I HN 0.716 nan 8.210 nan 0.000 0.475 5 L N 6.449 127.559 121.223 -0.188 0.000 2.529 5 L HA -0.049 4.291 4.340 -0.000 0.000 0.287 5 L C 0.715 177.481 176.870 -0.172 0.000 1.241 5 L CA 0.232 54.976 54.840 -0.160 0.000 0.857 5 L CB 0.084 42.063 42.059 -0.133 0.000 1.113 5 L HN 0.498 nan 8.230 nan 0.000 0.504 6 L N 1.267 122.416 121.223 -0.124 0.000 3.229 6 L HA 0.368 4.708 4.340 -0.000 0.000 0.286 6 L C -0.331 176.499 176.870 -0.067 0.000 1.239 6 L CA 0.687 55.473 54.840 -0.090 0.000 1.035 6 L CB -0.062 41.968 42.059 -0.049 0.000 1.408 6 L HN 0.795 nan 8.230 nan 0.000 0.593 7 D N -2.736 117.621 120.400 -0.071 0.000 4.216 7 D HA 0.029 4.669 4.640 -0.000 0.000 0.363 7 D C 0.794 177.069 176.300 -0.041 0.000 1.625 7 D CA -0.354 53.617 54.000 -0.049 0.000 0.968 7 D CB 0.465 41.238 40.800 -0.044 0.000 1.502 7 D HN -0.213 nan 8.370 nan 0.000 0.617 8 K N 0.010 120.395 120.400 -0.024 0.000 1.978 8 K HA -0.000 4.320 4.320 -0.000 0.000 0.214 8 K C 0.286 176.883 176.600 -0.005 0.000 1.049 8 K CA 1.955 58.237 56.287 -0.008 0.000 0.939 8 K CB -0.325 32.180 32.500 0.008 0.000 0.721 8 K HN 0.323 nan 8.250 nan 0.000 0.441 9 V N 0.246 120.161 119.914 0.003 0.000 5.479 9 V HA -0.343 3.777 4.120 -0.000 0.000 0.289 9 V C 0.762 176.887 176.094 0.052 0.000 0.595 9 V CA 0.615 62.924 62.300 0.014 0.000 0.649 9 V CB -3.290 28.497 31.823 -0.059 0.000 0.390 9 V HN 0.659 nan 8.190 nan 0.000 0.974 10 A N 0.608 123.470 122.820 0.070 0.000 5.446 10 A HA -0.354 3.966 4.320 -0.000 0.000 0.400 10 A C 0.879 178.495 177.584 0.055 0.000 1.618 10 A CA 2.203 54.282 52.037 0.070 0.000 0.995 10 A CB -1.147 17.914 19.000 0.102 0.000 1.496 10 A HN 1.363 nan 8.150 nan 0.000 0.479 11 N N 1.049 119.789 118.700 0.066 0.000 3.085 11 N HA 0.349 5.089 4.740 -0.000 0.000 0.313 11 N C 0.532 176.073 175.510 0.052 0.000 1.277 11 N CA 1.210 54.291 53.050 0.052 0.000 1.150 11 N CB -0.473 38.047 38.487 0.053 0.000 1.437 11 N HN 1.009 nan 8.380 nan 0.000 0.558 12 L N -6.168 115.074 121.223 0.033 0.000 1.573 12 L HA 0.263 4.603 4.340 -0.000 0.000 0.168 12 L C 0.765 177.626 176.870 -0.015 0.000 1.289 12 L CA -0.331 54.518 54.840 0.014 0.000 1.288 12 L CB -0.559 41.515 42.059 0.025 0.000 2.596 12 L HN 0.000 nan 8.230 nan 0.000 0.490 13 G N 0.617 109.404 108.800 -0.021 0.000 2.414 13 G HA2 0.419 4.379 3.960 -0.000 0.000 0.236 13 G HA3 0.419 4.379 3.960 -0.000 0.000 0.236 13 G C 0.355 175.232 174.900 -0.038 0.000 1.293 13 G CA 0.703 45.777 45.100 -0.043 0.000 0.869 13 G HN 0.342 nan 8.290 nan 0.000 0.556 14 S N 1.310 116.978 115.700 -0.055 0.000 2.904 14 S HA 0.204 4.674 4.470 -0.000 0.000 0.260 14 S C -0.200 174.362 174.600 -0.063 0.000 1.000 14 S CA -0.397 57.773 58.200 -0.049 0.000 1.274 14 S CB 0.101 63.274 63.200 -0.045 0.000 1.196 14 S HN 0.936 nan 8.310 nan 0.000 0.678 15 L N 1.675 122.850 121.223 -0.081 0.000 1.299 15 L HA -0.162 4.178 4.340 -0.000 0.000 0.392 15 L C 0.924 177.715 176.870 -0.133 0.000 1.003 15 L CA 1.761 56.545 54.840 -0.095 0.000 1.227 15 L CB -1.329 40.694 42.059 -0.059 0.000 0.619 15 L HN 0.778 nan 8.230 nan 0.000 0.333 16 G N 2.933 111.604 108.800 -0.214 0.000 2.200 16 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.268 16 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.268 16 G C 0.193 174.922 174.900 -0.285 0.000 0.986 16 G CA 1.264 46.170 45.100 -0.322 0.000 0.677 16 G HN 1.251 nan 8.290 nan 0.000 0.532 17 D N -0.423 119.851 120.400 -0.209 0.000 2.185 17 D HA 0.526 5.166 4.640 -0.000 0.000 0.247 17 D C 0.023 176.232 176.300 -0.151 0.000 1.027 17 D CA -0.567 53.344 54.000 -0.148 0.000 0.861 17 D CB 0.855 41.599 40.800 -0.094 0.000 1.202 17 D HN 0.165 nan 8.370 nan 0.000 0.453 18 Q N 3.057 122.789 119.800 -0.114 0.000 2.312 18 Q HA 0.604 4.944 4.340 -0.000 0.000 0.263 18 Q C -1.396 174.572 176.000 -0.054 0.000 0.995 18 Q CA -0.787 54.962 55.803 -0.089 0.000 0.853 18 Q CB 1.608 30.304 28.738 -0.070 0.000 1.300 18 Q HN 0.438 nan 8.270 nan 0.000 0.448 19 V N 0.464 120.350 119.914 -0.046 0.000 3.216 19 V HA 0.529 4.649 4.120 -0.000 0.000 0.302 19 V C -0.335 175.750 176.094 -0.015 0.000 1.286 19 V CA -1.343 60.942 62.300 -0.026 0.000 1.048 19 V CB 1.612 33.420 31.823 -0.023 0.000 1.081 19 V HN 0.820 nan 8.190 nan 0.000 0.442 20 N N -0.084 118.616 118.700 0.000 0.000 2.340 20 N HA 0.610 5.350 4.740 -0.000 0.000 0.236 20 N C -0.429 175.096 175.510 0.026 0.000 1.296 20 N CA 0.719 53.777 53.050 0.013 0.000 0.896 20 N CB 1.494 39.993 38.487 0.019 0.000 1.127 20 N HN 1.028 nan 8.380 nan 0.000 0.442 21 V N 0.191 120.131 119.914 0.044 0.000 3.256 21 V HA 0.320 4.440 4.120 -0.000 0.000 0.292 21 V C -1.595 174.558 176.094 0.100 0.000 1.736 21 V CA -0.843 61.510 62.300 0.087 0.000 1.009 21 V CB 1.435 33.293 31.823 0.058 0.000 1.130 21 V HN 0.693 nan 8.190 nan 0.000 0.484 22 K N 0.913 121.408 120.400 0.158 0.000 2.207 22 K HA 0.736 5.056 4.320 -0.000 0.000 0.255 22 K C 0.699 177.379 176.600 0.134 0.000 0.941 22 K CA 0.046 56.407 56.287 0.124 0.000 0.825 22 K CB 1.828 34.393 32.500 0.107 0.000 1.119 22 K HN 0.832 nan 8.250 nan 0.000 0.430 23 A N 2.355 125.228 122.820 0.088 0.000 2.076 23 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 23 A C 1.909 179.554 177.584 0.101 0.000 1.160 23 A CA 2.072 54.158 52.037 0.081 0.000 0.653 23 A CB -0.834 18.198 19.000 0.054 0.000 0.801 23 A HN 0.949 nan 8.150 nan 0.000 0.455 24 G N -2.225 106.634 108.800 0.100 0.000 2.421 24 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 24 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 24 G C 1.486 176.485 174.900 0.164 0.000 1.143 24 G CA 1.041 46.195 45.100 0.091 0.000 0.784 24 G HN 0.472 nan 8.290 nan 0.000 0.541 25 Y N 1.634 121.968 120.300 0.056 0.000 2.220 25 Y HA 0.413 4.963 4.550 -0.000 0.000 0.291 25 Y C 2.038 178.020 175.900 0.136 0.000 1.129 25 Y CA -0.219 57.941 58.100 0.098 0.000 1.161 25 Y CB -0.604 37.907 38.460 0.085 0.000 0.997 25 Y HN 0.251 nan 8.280 nan 0.000 0.522 26 A N -0.257 122.712 122.820 0.247 0.000 2.240 26 A HA 0.431 4.751 4.320 -0.000 0.000 0.292 26 A C 0.626 178.283 177.584 0.121 0.000 1.121 26 A CA -0.343 51.767 52.037 0.123 0.000 0.851 26 A CB 0.234 19.270 19.000 0.061 0.000 1.167 26 A HN 0.300 nan 8.150 nan 0.000 0.503 27 R N -0.224 120.322 120.500 0.077 0.000 3.460 27 R HA -0.201 4.139 4.340 -0.000 0.000 0.254 27 R C 0.041 176.395 176.300 0.091 0.000 1.028 27 R CA 1.488 57.628 56.100 0.067 0.000 0.688 27 R CB -2.111 28.222 30.300 0.054 0.000 1.062 27 R HN 0.921 nan 8.270 nan 0.000 0.463 28 N N -3.578 115.203 118.700 0.134 0.000 1.874 28 N HA 0.005 4.745 4.740 -0.000 0.000 0.244 28 N C 0.033 175.723 175.510 0.299 0.000 1.422 28 N CA 0.478 53.630 53.050 0.170 0.000 0.727 28 N CB 0.450 39.027 38.487 0.151 0.000 1.128 28 N HN 0.116 nan 8.380 nan 0.000 0.566 29 F N 0.160 120.169 119.950 0.098 0.000 1.721 29 F HA 0.305 4.832 4.527 -0.000 0.000 0.252 29 F C 0.608 176.447 175.800 0.065 0.000 1.228 29 F CA -0.103 57.966 58.000 0.114 0.000 1.311 29 F CB -0.352 38.776 39.000 0.212 0.000 1.923 29 F HN -0.223 nan 8.300 nan 0.000 0.231 30 L N 0.669 121.951 121.223 0.097 0.000 2.137 30 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 30 L C 1.510 178.275 176.870 -0.174 0.000 1.085 30 L CA 1.794 56.523 54.840 -0.185 0.000 0.760 30 L CB -0.632 41.273 42.059 -0.257 0.000 0.893 30 L HN 0.222 nan 8.230 nan 0.000 0.434 31 V N -1.608 118.255 119.914 -0.085 0.000 3.608 31 V HA 0.089 4.209 4.120 -0.000 0.000 0.203 31 V C -1.747 174.303 176.094 -0.073 0.000 1.154 31 V CA -0.278 61.982 62.300 -0.066 0.000 1.386 31 V CB -1.270 30.543 31.823 -0.017 0.000 1.486 31 V HN 0.056 nan 8.190 nan 0.000 0.491 32 P HA -0.082 nan 4.420 nan 0.000 0.170 32 P C -0.055 177.208 177.300 -0.063 0.000 0.837 32 P CA 1.516 64.603 63.100 -0.022 0.000 1.279 32 P CB -0.157 31.553 31.700 0.017 0.000 1.424 33 Q N 1.328 121.075 119.800 -0.088 0.000 7.557 33 Q HA 0.106 4.446 4.340 -0.000 0.000 0.353 33 Q C 0.274 176.207 176.000 -0.112 0.000 0.935 33 Q CA 0.666 56.396 55.803 -0.121 0.000 0.561 33 Q CB -0.543 28.044 28.738 -0.252 0.000 0.368 33 Q HN 0.390 nan 8.270 nan 0.000 0.859 34 G N 0.976 109.700 108.800 -0.127 0.000 2.720 34 G HA2 0.053 4.013 3.960 -0.000 0.000 0.207 34 G HA3 0.053 4.013 3.960 -0.000 0.000 0.207 34 G C -0.394 174.437 174.900 -0.116 0.000 1.068 34 G CA 0.091 45.136 45.100 -0.091 0.000 1.077 34 G HN -0.021 nan 8.290 nan 0.000 0.597 35 K N -1.135 119.183 120.400 -0.137 0.000 2.603 35 K HA 0.635 4.955 4.320 -0.000 0.000 0.202 35 K C 0.474 176.994 176.600 -0.134 0.000 1.279 35 K CA 0.735 56.932 56.287 -0.150 0.000 1.056 35 K CB 1.317 33.679 32.500 -0.230 0.000 1.062 35 K HN 1.586 nan 8.250 nan 0.000 0.606 36 A N -0.149 122.613 122.820 -0.096 0.000 2.457 36 A HA 0.722 5.042 4.320 -0.000 0.000 0.305 36 A C -1.705 175.873 177.584 -0.011 0.000 1.110 36 A CA -0.336 51.655 52.037 -0.076 0.000 0.616 36 A CB 1.472 20.409 19.000 -0.105 0.000 1.371 36 A HN 0.006 nan 8.150 nan 0.000 0.525 37 V N 0.177 120.098 119.914 0.012 0.000 2.915 37 V HA 0.530 4.650 4.120 -0.000 0.000 0.273 37 V C -3.034 173.100 176.094 0.068 0.000 1.538 37 V CA -1.163 61.177 62.300 0.068 0.000 0.946 37 V CB 2.174 34.099 31.823 0.170 0.000 1.183 37 V HN 0.791 nan 8.190 nan 0.000 0.446 38 P HA 0.105 nan 4.420 nan 0.000 0.268 38 P C -0.268 177.071 177.300 0.065 0.000 1.189 38 P CA 0.745 63.872 63.100 0.044 0.000 0.771 38 P CB 0.534 32.254 31.700 0.033 0.000 0.822 39 A N 1.459 124.308 122.820 0.049 0.000 3.181 39 A HA 0.187 4.507 4.320 -0.000 0.000 0.293 39 A C 0.919 178.530 177.584 0.046 0.000 1.346 39 A CA -0.033 52.039 52.037 0.059 0.000 1.018 39 A CB -1.034 17.990 19.000 0.040 0.000 1.093 39 A HN 0.508 nan 8.150 nan 0.000 0.629 40 T N -2.050 112.527 114.554 0.039 0.000 3.565 40 T HA 0.169 4.519 4.350 -0.000 0.000 0.248 40 T C 1.030 175.740 174.700 0.017 0.000 1.033 40 T CA 0.280 62.393 62.100 0.022 0.000 0.952 40 T CB -0.503 68.372 68.868 0.011 0.000 1.072 40 T HN 0.592 nan 8.240 nan 0.000 0.609 41 K N 0.328 120.748 120.400 0.032 0.000 10.660 41 K HA -0.321 3.999 4.320 -0.000 0.000 0.523 41 K C 1.720 178.328 176.600 0.012 0.000 0.379 41 K CA 2.013 58.317 56.287 0.029 0.000 1.947 41 K CB -1.494 31.015 32.500 0.015 0.000 0.758 41 K HN 0.337 nan 8.250 nan 0.000 1.189 42 K N 1.086 121.475 120.400 -0.020 0.000 2.242 42 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 42 K C 1.396 177.938 176.600 -0.096 0.000 1.045 42 K CA 1.871 58.116 56.287 -0.069 0.000 0.930 42 K CB -0.205 32.251 32.500 -0.074 0.000 0.726 42 K HN 0.320 nan 8.250 nan 0.000 0.462 43 N N 0.195 118.875 118.700 -0.034 0.000 2.432 43 N HA 0.001 4.741 4.740 -0.000 0.000 0.174 43 N C 1.815 177.359 175.510 0.057 0.000 1.037 43 N CA 0.828 53.859 53.050 -0.032 0.000 0.892 43 N CB 0.215 38.726 38.487 0.039 0.000 1.049 43 N HN 0.391 nan 8.380 nan 0.000 0.442 44 I N -1.116 119.548 120.570 0.157 0.000 3.030 44 I HA 0.105 4.275 4.170 -0.000 0.000 0.270 44 I C 1.489 177.730 176.117 0.207 0.000 1.211 44 I CA 0.689 62.159 61.300 0.283 0.000 1.479 44 I CB -0.158 37.959 38.000 0.196 0.000 1.105 44 I HN -0.149 nan 8.210 nan 0.000 0.447 45 E N 1.478 121.749 120.200 0.119 0.000 2.058 45 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 45 E C 2.034 178.761 176.600 0.213 0.000 0.997 45 E CA 1.780 58.253 56.400 0.121 0.000 0.801 45 E CB -0.276 29.460 29.700 0.060 0.000 0.746 45 E HN 0.604 nan 8.360 nan 0.000 0.450 46 F N -0.219 119.687 119.950 -0.072 0.000 2.113 46 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 46 F C 2.013 177.772 175.800 -0.067 0.000 1.103 46 F CA 0.228 58.154 58.000 -0.123 0.000 1.248 46 F CB 0.010 38.858 39.000 -0.254 0.000 0.999 46 F HN -0.012 nan 8.300 nan 0.000 0.475 47 F N 0.964 121.014 119.950 0.166 0.000 2.192 47 F HA -0.238 4.289 4.527 -0.000 0.000 0.301 47 F C 2.322 178.138 175.800 0.026 0.000 1.079 47 F CA 1.190 59.227 58.000 0.061 0.000 1.303 47 F CB -0.828 38.203 39.000 0.052 0.000 1.024 47 F HN -0.033 nan 8.300 nan 0.000 0.494 48 E N -0.092 120.244 120.200 0.227 0.000 2.204 48 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 48 E C 2.415 179.059 176.600 0.072 0.000 0.989 48 E CA 0.955 57.431 56.400 0.127 0.000 0.824 48 E CB -0.783 28.981 29.700 0.105 0.000 0.756 48 E HN 0.341 nan 8.360 nan 0.000 0.477 49 A N 1.377 124.225 122.820 0.048 0.000 1.858 49 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 49 A C 2.198 179.760 177.584 -0.036 0.000 1.190 49 A CA 1.690 53.713 52.037 -0.025 0.000 0.617 49 A CB -0.288 18.635 19.000 -0.128 0.000 0.827 49 A HN 0.064 nan 8.150 nan 0.000 0.443 50 R N -0.616 119.866 120.500 -0.029 0.000 2.093 50 R HA 0.118 4.458 4.340 -0.000 0.000 0.224 50 R C 2.057 178.370 176.300 0.022 0.000 1.101 50 R CA 0.933 57.025 56.100 -0.013 0.000 0.979 50 R CB -0.337 29.966 30.300 0.005 0.000 0.877 50 R HN 0.467 nan 8.270 nan 0.000 0.441 51 R N -0.166 120.366 120.500 0.053 0.000 2.377 51 R HA 0.011 4.351 4.340 -0.000 0.000 0.207 51 R C 1.123 177.435 176.300 0.020 0.000 1.075 51 R CA 0.972 57.095 56.100 0.038 0.000 1.035 51 R CB 0.075 30.404 30.300 0.048 0.000 0.857 51 R HN 0.224 nan 8.270 nan 0.000 0.475 52 A N -0.184 122.644 122.820 0.014 0.000 1.964 52 A HA 0.008 4.328 4.320 -0.000 0.000 0.198 52 A C 1.854 179.436 177.584 -0.004 0.000 1.599 52 A CA -0.229 51.811 52.037 0.006 0.000 0.968 52 A CB 0.081 19.086 19.000 0.008 0.000 1.029 52 A HN 0.121 nan 8.150 nan 0.000 0.508 53 E N 0.913 121.106 120.200 -0.013 0.000 2.072 53 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 53 E C 1.687 178.276 176.600 -0.018 0.000 0.985 53 E CA 1.186 57.573 56.400 -0.023 0.000 0.801 53 E CB -0.236 29.440 29.700 -0.041 0.000 0.750 53 E HN 0.583 nan 8.360 nan 0.000 0.452 54 L N 0.791 122.007 121.223 -0.013 0.000 2.456 54 L HA -0.063 4.277 4.340 -0.000 0.000 0.224 54 L C 1.631 178.500 176.870 -0.003 0.000 1.148 54 L CA 0.658 55.494 54.840 -0.007 0.000 0.825 54 L CB -0.092 41.967 42.059 -0.000 0.000 0.937 54 L HN -0.028 nan 8.230 nan 0.000 0.450 55 E N -0.640 119.559 120.200 -0.002 0.000 2.501 55 E HA 0.233 4.583 4.350 -0.000 0.000 0.201 55 E C 1.180 177.779 176.600 -0.002 0.000 1.016 55 E CA 0.540 56.941 56.400 0.000 0.000 0.920 55 E CB 1.125 30.826 29.700 0.002 0.000 1.023 55 E HN 0.397 nan 8.360 nan 0.000 0.474 56 A N 0.540 123.355 122.820 -0.007 0.000 1.690 56 A HA 0.073 4.393 4.320 -0.000 0.000 0.213 56 A C 1.482 179.056 177.584 -0.017 0.000 1.785 56 A CA -0.043 51.989 52.037 -0.010 0.000 1.230 56 A CB 0.067 19.061 19.000 -0.010 0.000 1.175 56 A HN -0.010 nan 8.150 nan 0.000 0.468 57 K N 0.584 120.972 120.400 -0.021 0.000 2.878 57 K HA 0.376 4.696 4.320 -0.000 0.000 0.242 57 K C 0.441 177.022 176.600 -0.033 0.000 0.985 57 K CA 0.692 56.962 56.287 -0.028 0.000 1.168 57 K CB -0.605 31.877 32.500 -0.030 0.000 0.993 57 K HN 0.528 nan 8.250 nan 0.000 0.476 58 L N -3.196 118.009 121.223 -0.030 0.000 1.835 58 L HA 0.159 4.499 4.340 -0.000 0.000 0.207 58 L C 1.365 178.224 176.870 -0.018 0.000 1.220 58 L CA 0.684 55.504 54.840 -0.034 0.000 1.307 58 L CB -0.811 41.239 42.059 -0.014 0.000 2.618 58 L HN 0.069 nan 8.230 nan 0.000 0.514 59 A N 0.061 122.878 122.820 -0.005 0.000 1.958 59 A HA -0.237 4.083 4.320 -0.000 0.000 0.221 59 A C 1.754 179.339 177.584 0.001 0.000 1.178 59 A CA 2.577 54.617 52.037 0.006 0.000 0.642 59 A CB -0.193 18.809 19.000 0.003 0.000 0.816 59 A HN 0.496 nan 8.150 nan 0.000 0.453 60 E N -2.420 117.771 120.200 -0.014 0.000 2.703 60 E HA 0.117 4.467 4.350 -0.000 0.000 0.214 60 E C 0.975 177.554 176.600 -0.035 0.000 0.944 60 E CA 0.343 56.731 56.400 -0.020 0.000 1.299 60 E CB -0.372 29.322 29.700 -0.011 0.000 1.189 60 E HN 0.083 nan 8.360 nan 0.000 0.597 61 V N 1.662 121.550 119.914 -0.043 0.000 2.982 61 V HA -0.141 3.979 4.120 -0.000 0.000 0.265 61 V C 1.706 177.757 176.094 -0.071 0.000 1.122 61 V CA 1.639 63.909 62.300 -0.050 0.000 1.143 61 V CB -0.586 31.207 31.823 -0.051 0.000 0.726 61 V HN 0.418 nan 8.190 nan 0.000 0.507 62 L N -1.395 119.771 121.223 -0.095 0.000 2.777 62 L HA 0.450 4.790 4.340 -0.000 0.000 0.244 62 L C 1.984 178.810 176.870 -0.073 0.000 1.235 62 L CA 0.698 55.461 54.840 -0.129 0.000 1.062 62 L CB -0.960 40.967 42.059 -0.221 0.000 1.340 62 L HN 0.088 nan 8.230 nan 0.000 0.439 63 A N 1.210 124.000 122.820 -0.050 0.000 1.929 63 A HA -0.309 4.011 4.320 -0.000 0.000 0.221 63 A C 2.640 180.209 177.584 -0.026 0.000 1.211 63 A CA 2.544 54.562 52.037 -0.031 0.000 0.657 63 A CB -0.849 18.136 19.000 -0.024 0.000 0.827 63 A HN 0.736 nan 8.150 nan 0.000 0.462 64 A N -0.494 122.309 122.820 -0.029 0.000 1.883 64 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 64 A C 2.556 180.134 177.584 -0.010 0.000 1.186 64 A CA 2.448 54.475 52.037 -0.018 0.000 0.624 64 A CB -1.166 17.823 19.000 -0.019 0.000 0.822 64 A HN 1.331 nan 8.150 nan 0.000 0.444 65 A N 0.403 123.210 122.820 -0.021 0.000 1.948 65 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 65 A C 1.925 179.501 177.584 -0.013 0.000 1.177 65 A CA 1.733 53.766 52.037 -0.008 0.000 0.636 65 A CB -0.755 18.232 19.000 -0.023 0.000 0.815 65 A HN 0.695 nan 8.150 nan 0.000 0.449 66 N N 0.121 118.810 118.700 -0.018 0.000 2.188 66 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 66 N C 1.846 177.354 175.510 -0.003 0.000 1.018 66 N CA 1.296 54.337 53.050 -0.016 0.000 0.858 66 N CB -0.244 38.236 38.487 -0.011 0.000 0.989 66 N HN 0.510 nan 8.380 nan 0.000 0.426 67 A N 1.696 124.517 122.820 0.001 0.000 2.072 67 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 67 A C 2.148 179.742 177.584 0.017 0.000 1.156 67 A CA 0.257 52.300 52.037 0.009 0.000 0.701 67 A CB -0.014 18.988 19.000 0.005 0.000 0.816 67 A HN 0.080 nan 8.150 nan 0.000 0.458 68 R N 0.059 120.571 120.500 0.020 0.000 2.147 68 R HA -0.193 4.147 4.340 -0.000 0.000 0.225 68 R C 2.515 178.845 176.300 0.051 0.000 1.120 68 R CA 1.592 57.715 56.100 0.039 0.000 0.891 68 R CB -1.336 29.003 30.300 0.064 0.000 0.822 68 R HN 0.470 nan 8.270 nan 0.000 0.433 69 A N 1.828 124.680 122.820 0.053 0.000 1.906 69 A HA -0.341 3.979 4.320 -0.000 0.000 0.222 69 A C 2.162 179.792 177.584 0.077 0.000 1.282 69 A CA 2.946 55.029 52.037 0.077 0.000 0.675 69 A CB -0.846 18.192 19.000 0.063 0.000 0.838 69 A HN 0.669 nan 8.150 nan 0.000 0.469 70 E N -0.409 119.826 120.200 0.058 0.000 2.072 70 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 70 E C 1.924 178.548 176.600 0.040 0.000 0.985 70 E CA 1.578 58.008 56.400 0.050 0.000 0.801 70 E CB -0.332 29.392 29.700 0.040 0.000 0.750 70 E HN 0.635 nan 8.360 nan 0.000 0.452 71 K N 0.255 120.675 120.400 0.033 0.000 2.211 71 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 71 K C 1.886 178.502 176.600 0.026 0.000 1.050 71 K CA 1.277 57.579 56.287 0.024 0.000 0.945 71 K CB -0.042 32.468 32.500 0.016 0.000 0.732 71 K HN 0.231 nan 8.250 nan 0.000 0.451 72 I N 0.753 121.346 120.570 0.038 0.000 2.480 72 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 72 I C 1.410 177.554 176.117 0.045 0.000 1.124 72 I CA 0.545 61.869 61.300 0.040 0.000 1.444 72 I CB -0.249 37.787 38.000 0.061 0.000 1.098 72 I HN 0.120 nan 8.210 nan 0.000 0.428 73 N N 1.664 120.397 118.700 0.054 0.000 2.381 73 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 73 N C 1.925 177.458 175.510 0.037 0.000 1.025 73 N CA 1.206 54.287 53.050 0.052 0.000 0.888 73 N CB -0.230 38.292 38.487 0.060 0.000 0.965 73 N HN 0.328 nan 8.380 nan 0.000 0.438 74 A N 1.694 124.533 122.820 0.031 0.000 1.927 74 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 74 A C 1.110 178.706 177.584 0.021 0.000 1.185 74 A CA 0.854 52.905 52.037 0.023 0.000 0.639 74 A CB -0.861 18.150 19.000 0.018 0.000 0.820 74 A HN 0.306 nan 8.150 nan 0.000 0.451 75 L N 0.864 122.100 121.223 0.021 0.000 2.536 75 L HA 0.066 4.406 4.340 -0.000 0.000 0.282 75 L C 0.944 177.828 176.870 0.024 0.000 1.147 75 L CA -0.345 54.506 54.840 0.019 0.000 0.936 75 L CB -0.353 41.716 42.059 0.016 0.000 1.279 75 L HN 0.444 nan 8.230 nan 0.000 0.461 76 E N 1.528 121.740 120.200 0.021 0.000 2.108 76 E HA -0.172 4.178 4.350 -0.000 0.000 0.203 76 E C 0.212 176.828 176.600 0.027 0.000 1.022 76 E CA 1.716 58.130 56.400 0.023 0.000 0.823 76 E CB 0.004 29.715 29.700 0.018 0.000 0.744 76 E HN 0.772 nan 8.360 nan 0.000 0.456 77 T N -1.113 113.456 114.554 0.025 0.000 2.754 77 T HA 0.547 4.897 4.350 -0.000 0.000 0.296 77 T C -0.611 174.105 174.700 0.026 0.000 1.205 77 T CA -0.783 61.335 62.100 0.030 0.000 1.009 77 T CB 1.924 70.810 68.868 0.030 0.000 1.368 77 T HN 0.015 nan 8.240 nan 0.000 0.509 78 V N -1.749 118.182 119.914 0.028 0.000 3.160 78 V HA 0.873 4.993 4.120 -0.000 0.000 0.310 78 V C -0.710 175.396 176.094 0.021 0.000 1.181 78 V CA -0.967 61.346 62.300 0.020 0.000 1.047 78 V CB 1.776 33.609 31.823 0.017 0.000 1.068 78 V HN 0.926 nan 8.190 nan 0.000 0.441 79 T N 2.794 117.357 114.554 0.014 0.000 2.823 79 T HA 0.735 5.085 4.350 -0.000 0.000 0.279 79 T C -0.129 174.577 174.700 0.009 0.000 0.998 79 T CA -0.176 61.932 62.100 0.014 0.000 0.994 79 T CB 1.177 70.052 68.868 0.011 0.000 0.960 79 T HN 0.775 nan 8.240 nan 0.000 0.448 80 I N 0.611 121.187 120.570 0.011 0.000 3.432 80 I HA 0.766 4.936 4.170 -0.000 0.000 0.291 80 I C 0.840 176.963 176.117 0.009 0.000 1.127 80 I CA -0.876 60.427 61.300 0.006 0.000 0.962 80 I CB 0.129 38.132 38.000 0.004 0.000 1.550 80 I HN 0.613 nan 8.210 nan 0.000 0.736 81 A N 0.416 123.242 122.820 0.009 0.000 2.568 81 A HA 0.663 4.983 4.320 -0.000 0.000 0.287 81 A C 0.094 177.688 177.584 0.018 0.000 0.967 81 A CA 0.247 52.291 52.037 0.011 0.000 1.004 81 A CB -0.837 18.166 19.000 0.005 0.000 1.233 81 A HN 0.861 nan 8.150 nan 0.000 0.513 82 S N -0.366 115.350 115.700 0.027 0.000 2.651 82 S HA 0.849 5.319 4.470 -0.000 0.000 0.279 82 S C -0.812 173.827 174.600 0.065 0.000 1.148 82 S CA -0.858 57.369 58.200 0.045 0.000 0.837 82 S CB 1.662 64.891 63.200 0.049 0.000 1.138 82 S HN 0.368 nan 8.310 nan 0.000 0.478 83 K N -0.147 120.318 120.400 0.109 0.000 2.346 83 K HA 0.977 5.297 4.320 -0.000 0.000 0.238 83 K C -0.485 176.233 176.600 0.197 0.000 1.039 83 K CA -0.772 55.598 56.287 0.139 0.000 0.861 83 K CB 0.848 33.440 32.500 0.153 0.000 1.278 83 K HN 0.901 nan 8.250 nan 0.000 0.460 84 A N -0.546 122.342 122.820 0.114 0.000 2.347 84 A HA 0.774 5.094 4.320 -0.000 0.000 0.301 84 A C 0.512 177.940 177.584 -0.260 0.000 1.163 84 A CA -0.252 51.733 52.037 -0.086 0.000 0.860 84 A CB 0.935 19.877 19.000 -0.098 0.000 1.367 84 A HN 0.740 nan 8.150 nan 0.000 0.461 85 G N -1.044 107.332 108.800 -0.706 0.000 2.764 85 G HA2 0.243 4.203 3.960 -0.000 0.000 0.218 85 G HA3 0.243 4.203 3.960 -0.000 0.000 0.218 85 G C 0.251 175.005 174.900 -0.242 0.000 1.304 85 G CA 0.608 45.325 45.100 -0.639 0.000 0.847 85 G HN 0.644 nan 8.290 nan 0.000 0.610 86 D N 0.758 121.018 120.400 -0.233 0.000 2.025 86 D HA 0.036 4.676 4.640 -0.000 0.000 0.270 86 D C 1.966 178.216 176.300 -0.083 0.000 1.135 86 D CA 0.093 54.022 54.000 -0.118 0.000 0.978 86 D CB -0.091 40.647 40.800 -0.104 0.000 1.178 86 D HN 0.282 nan 8.370 nan 0.000 0.487 87 E N -0.078 120.087 120.200 -0.059 0.000 2.033 87 E HA -0.127 4.223 4.350 -0.000 0.000 0.199 87 E C 1.290 177.868 176.600 -0.038 0.000 1.011 87 E CA 1.456 57.834 56.400 -0.038 0.000 0.815 87 E CB -0.091 29.592 29.700 -0.028 0.000 0.755 87 E HN 0.557 nan 8.360 nan 0.000 0.451 88 G N -0.005 108.767 108.800 -0.048 0.000 4.517 88 G HA2 0.070 4.030 3.960 -0.000 0.000 0.258 88 G HA3 0.070 4.030 3.960 -0.000 0.000 0.258 88 G C -0.595 174.271 174.900 -0.056 0.000 1.038 88 G CA -0.538 44.540 45.100 -0.035 0.000 0.810 88 G HN -0.100 nan 8.290 nan 0.000 0.383 89 K N 1.836 122.174 120.400 -0.105 0.000 2.310 89 K HA 0.472 4.792 4.320 -0.000 0.000 0.290 89 K C 0.267 176.729 176.600 -0.230 0.000 1.077 89 K CA -0.042 56.166 56.287 -0.132 0.000 0.922 89 K CB 1.104 33.522 32.500 -0.136 0.000 1.057 89 K HN 0.195 nan 8.250 nan 0.000 0.479 90 L N 3.880 125.020 121.223 -0.138 0.000 2.380 90 L HA 0.183 4.523 4.340 -0.000 0.000 0.273 90 L C 0.804 177.617 176.870 -0.095 0.000 1.138 90 L CA -0.451 54.328 54.840 -0.101 0.000 0.832 90 L CB 0.053 42.123 42.059 0.019 0.000 1.124 90 L HN 0.518 nan 8.230 nan 0.000 0.454 91 F N 1.389 121.340 119.950 0.002 0.000 2.065 91 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 91 F C 2.064 177.864 175.800 -0.000 0.000 1.112 91 F CA 1.591 59.592 58.000 0.001 0.000 1.212 91 F CB -0.969 38.032 39.000 0.001 0.000 0.975 91 F HN 0.659 nan 8.300 nan 0.000 0.476 92 G N -1.355 107.586 108.800 0.234 0.000 3.311 92 G HA2 0.435 4.395 3.960 -0.000 0.000 0.169 92 G HA3 0.435 4.395 3.960 -0.000 0.000 0.169 92 G C -0.414 174.527 174.900 0.068 0.000 1.852 92 G CA 0.505 45.675 45.100 0.117 0.000 1.010 92 G HN 0.518 nan 8.290 nan 0.000 0.530 93 S N -2.285 113.443 115.700 0.046 0.000 2.633 93 S HA 0.527 4.997 4.470 -0.000 0.000 0.271 93 S C -1.863 172.741 174.600 0.007 0.000 1.112 93 S CA -0.728 57.483 58.200 0.019 0.000 0.828 93 S CB 1.311 64.518 63.200 0.011 0.000 1.086 93 S HN 0.520 nan 8.310 nan 0.000 0.461 94 I N 0.984 121.546 120.570 -0.013 0.000 2.608 94 I HA 0.909 5.079 4.170 -0.000 0.000 0.295 94 I C 0.686 176.788 176.117 -0.026 0.000 1.049 94 I CA 0.454 61.742 61.300 -0.020 0.000 1.063 94 I CB 1.800 39.780 38.000 -0.035 0.000 1.248 94 I HN 1.238 nan 8.210 nan 0.000 0.424 95 G N 1.670 110.463 108.800 -0.013 0.000 2.871 95 G HA2 0.314 4.274 3.960 -0.000 0.000 0.282 95 G HA3 0.314 4.274 3.960 -0.000 0.000 0.282 95 G C 0.503 175.408 174.900 0.007 0.000 1.212 95 G CA 0.439 45.536 45.100 -0.005 0.000 0.812 95 G HN 0.558 nan 8.290 nan 0.000 0.547 96 T N 0.868 115.434 114.554 0.021 0.000 2.481 96 T HA -0.317 4.033 4.350 -0.000 0.000 0.252 96 T C 2.448 177.164 174.700 0.027 0.000 1.242 96 T CA 3.148 65.270 62.100 0.037 0.000 1.170 96 T CB -0.523 68.372 68.868 0.046 0.000 0.860 96 T HN 0.602 nan 8.240 nan 0.000 0.422 97 R N 1.577 122.088 120.500 0.020 0.000 2.276 97 R HA -0.096 4.244 4.340 -0.000 0.000 0.243 97 R C 1.698 177.999 176.300 0.001 0.000 1.161 97 R CA 1.810 57.916 56.100 0.010 0.000 1.007 97 R CB -0.871 29.435 30.300 0.009 0.000 0.867 97 R HN 0.594 nan 8.270 nan 0.000 0.472 98 D N 1.582 121.983 120.400 0.001 0.000 2.628 98 D HA 0.029 4.669 4.640 -0.000 0.000 0.258 98 D C 2.190 178.486 176.300 -0.008 0.000 1.165 98 D CA 0.948 54.944 54.000 -0.005 0.000 0.991 98 D CB -0.382 40.414 40.800 -0.008 0.000 1.104 98 D HN 0.262 nan 8.370 nan 0.000 0.438 99 I N 0.384 120.951 120.570 -0.005 0.000 2.290 99 I HA -0.270 3.900 4.170 -0.000 0.000 0.253 99 I C 2.349 178.464 176.117 -0.003 0.000 1.112 99 I CA 1.648 62.947 61.300 -0.001 0.000 1.377 99 I CB -0.554 37.451 38.000 0.009 0.000 1.060 99 I HN -0.136 nan 8.210 nan 0.000 0.428 100 A N 1.140 123.957 122.820 -0.006 0.000 1.854 100 A HA -0.236 4.084 4.320 -0.000 0.000 0.214 100 A C 2.260 179.806 177.584 -0.064 0.000 1.192 100 A CA 1.879 53.892 52.037 -0.040 0.000 0.611 100 A CB -0.852 18.131 19.000 -0.029 0.000 0.832 100 A HN 0.570 nan 8.150 nan 0.000 0.442 101 D N 0.025 120.399 120.400 -0.043 0.000 2.219 101 D HA -0.020 4.620 4.640 -0.000 0.000 0.205 101 D C 2.060 178.340 176.300 -0.034 0.000 0.970 101 D CA 1.041 55.016 54.000 -0.042 0.000 0.851 101 D CB -0.060 40.723 40.800 -0.028 0.000 0.943 101 D HN 0.308 nan 8.370 nan 0.000 0.488 102 A N 0.639 123.444 122.820 -0.025 0.000 1.948 102 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 102 A C 2.390 179.961 177.584 -0.021 0.000 1.177 102 A CA 1.977 54.004 52.037 -0.018 0.000 0.636 102 A CB -0.695 18.298 19.000 -0.011 0.000 0.815 102 A HN 0.282 nan 8.150 nan 0.000 0.449 103 V N -1.733 118.161 119.914 -0.032 0.000 3.125 103 V HA -0.038 4.082 4.120 -0.000 0.000 0.249 103 V C 2.130 178.192 176.094 -0.052 0.000 1.113 103 V CA 2.297 64.576 62.300 -0.037 0.000 1.106 103 V CB -0.646 31.154 31.823 -0.040 0.000 0.768 103 V HN 0.501 nan 8.190 nan 0.000 0.468 104 T N 1.517 116.031 114.554 -0.067 0.000 2.803 104 T HA -0.042 4.308 4.350 -0.000 0.000 0.269 104 T C 1.549 176.220 174.700 -0.048 0.000 1.052 104 T CA 1.643 63.700 62.100 -0.073 0.000 1.136 104 T CB -0.413 68.409 68.868 -0.078 0.000 0.864 104 T HN 0.663 nan 8.240 nan 0.000 0.467 105 A N -0.118 122.681 122.820 -0.036 0.000 2.359 105 A HA 0.736 5.056 4.320 -0.000 0.000 0.240 105 A C 1.304 178.876 177.584 -0.021 0.000 1.306 105 A CA 0.469 52.491 52.037 -0.026 0.000 0.898 105 A CB -0.442 18.546 19.000 -0.020 0.000 0.956 105 A HN 0.477 nan 8.150 nan 0.000 0.497 106 A N -1.175 121.630 122.820 -0.025 0.000 2.834 106 A HA 0.658 4.978 4.320 -0.000 0.000 0.205 106 A C 1.584 179.156 177.584 -0.020 0.000 1.761 106 A CA 0.680 52.706 52.037 -0.018 0.000 1.709 106 A CB -0.681 18.309 19.000 -0.016 0.000 1.488 106 A HN 0.650 nan 8.150 nan 0.000 0.457 107 G N -1.173 107.616 108.800 -0.019 0.000 2.748 107 G HA2 0.430 4.390 3.960 -0.000 0.000 0.204 107 G HA3 0.430 4.390 3.960 -0.000 0.000 0.204 107 G C -0.059 174.825 174.900 -0.026 0.000 1.095 107 G CA 0.679 45.768 45.100 -0.018 0.000 0.775 107 G HN 0.451 nan 8.290 nan 0.000 0.531 108 V N 1.154 121.047 119.914 -0.034 0.000 2.472 108 V HA 0.321 4.441 4.120 -0.000 0.000 0.290 108 V C 1.194 177.238 176.094 -0.084 0.000 1.037 108 V CA -0.547 61.723 62.300 -0.050 0.000 0.908 108 V CB 1.863 33.658 31.823 -0.046 0.000 0.985 108 V HN 0.279 nan 8.190 nan 0.000 0.454 109 E N 4.159 124.299 120.200 -0.100 0.000 1.999 109 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 109 E C 0.966 177.426 176.600 -0.234 0.000 0.995 109 E CA 1.798 58.120 56.400 -0.131 0.000 0.825 109 E CB -0.330 29.306 29.700 -0.108 0.000 0.777 109 E HN 0.821 nan 8.360 nan 0.000 0.459 110 V N 0.227 119.910 119.914 -0.384 0.000 5.791 110 V HA -0.229 3.891 4.120 -0.000 0.000 0.239 110 V C 0.133 175.824 176.094 -0.672 0.000 0.714 110 V CA 0.383 62.172 62.300 -0.852 0.000 0.851 110 V CB -1.523 29.876 31.823 -0.707 0.000 0.957 110 V HN 0.582 nan 8.190 nan 0.000 0.419 111 A N 5.447 127.930 122.820 -0.561 0.000 2.267 111 A HA 0.599 4.919 4.320 -0.000 0.000 0.271 111 A C 1.070 178.579 177.584 -0.124 0.000 1.131 111 A CA 0.040 51.941 52.037 -0.228 0.000 0.818 111 A CB 0.191 19.143 19.000 -0.080 0.000 1.118 111 A HN 1.549 nan 8.150 nan 0.000 0.501 112 K N 0.433 120.834 120.400 0.002 0.000 2.643 112 K HA 0.054 4.374 4.320 -0.000 0.000 0.193 112 K C 1.102 177.811 176.600 0.181 0.000 1.027 112 K CA 0.938 57.274 56.287 0.081 0.000 1.033 112 K CB -0.192 32.337 32.500 0.047 0.000 0.827 112 K HN 0.304 nan 8.250 nan 0.000 0.500 113 S N 2.183 118.060 115.700 0.295 0.000 2.159 113 S HA -0.099 4.371 4.470 -0.000 0.000 0.163 113 S C 0.946 175.710 174.600 0.273 0.000 1.394 113 S CA 0.596 58.988 58.200 0.319 0.000 2.434 113 S CB -0.106 63.335 63.200 0.402 0.000 0.341 113 S HN 0.503 nan 8.310 nan 0.000 0.348 114 E N 1.401 121.646 120.200 0.075 0.000 2.428 114 E HA 0.011 4.361 4.350 -0.000 0.000 0.199 114 E C -0.072 176.411 176.600 -0.195 0.000 1.172 114 E CA -0.257 55.976 56.400 -0.278 0.000 0.941 114 E CB -0.348 28.976 29.700 -0.627 0.000 1.001 114 E HN 0.243 nan 8.360 nan 0.000 0.501 115 V N 2.825 122.917 119.914 0.295 0.000 2.536 115 V HA -0.132 3.988 4.120 -0.000 0.000 0.287 115 V C 0.616 176.800 176.094 0.151 0.000 0.979 115 V CA 0.223 62.762 62.300 0.398 0.000 1.161 115 V CB -0.216 31.786 31.823 0.299 0.000 0.915 115 V HN 0.245 nan 8.190 nan 0.000 0.467 116 R N 5.737 126.308 120.500 0.119 0.000 2.640 116 R HA 0.249 4.589 4.340 -0.000 0.000 0.270 116 R C -1.091 175.252 176.300 0.072 0.000 1.024 116 R CA -0.186 55.957 56.100 0.071 0.000 1.085 116 R CB 0.668 31.016 30.300 0.080 0.000 0.963 116 R HN 0.723 nan 8.270 nan 0.000 0.426 117 L N 6.655 127.907 121.223 0.048 0.000 3.138 117 L HA 0.247 4.587 4.340 -0.000 0.000 0.248 117 L C -2.163 174.725 176.870 0.029 0.000 0.954 117 L CA -0.759 54.106 54.840 0.041 0.000 1.147 117 L CB 1.782 43.865 42.059 0.040 0.000 1.648 117 L HN 0.537 nan 8.230 nan 0.000 0.567 118 P HA -0.063 nan 4.420 nan 0.000 0.217 118 P C -0.742 176.569 177.300 0.019 0.000 1.148 118 P CA 1.510 64.623 63.100 0.021 0.000 0.834 118 P CB 0.127 31.841 31.700 0.023 0.000 0.783 119 N N -5.306 113.407 118.700 0.021 0.000 3.355 119 N HA 0.291 5.031 4.740 -0.000 0.000 0.238 119 N C -0.133 175.386 175.510 0.015 0.000 1.466 119 N CA -0.801 52.259 53.050 0.017 0.000 0.882 119 N CB -0.079 38.418 38.487 0.017 0.000 1.406 119 N HN -0.188 nan 8.380 nan 0.000 0.500 120 G N 0.269 109.076 108.800 0.011 0.000 3.180 120 G HA2 0.294 4.254 3.960 -0.000 0.000 0.252 120 G HA3 0.294 4.254 3.960 -0.000 0.000 0.252 120 G C 0.494 175.394 174.900 0.001 0.000 0.871 120 G CA -0.154 44.950 45.100 0.006 0.000 1.979 120 G HN 0.421 nan 8.290 nan 0.000 0.624 121 V N 0.941 120.855 119.914 -0.000 0.000 4.563 121 V HA 0.099 4.219 4.120 -0.000 0.000 0.252 121 V C 1.549 177.609 176.094 -0.057 0.000 0.957 121 V CA -0.673 61.623 62.300 -0.006 0.000 0.781 121 V CB -0.375 31.461 31.823 0.023 0.000 1.086 121 V HN 0.389 nan 8.190 nan 0.000 0.333 122 L N -0.102 121.029 121.223 -0.152 0.000 3.746 122 L HA -0.205 4.135 4.340 -0.000 0.000 0.542 122 L C 0.914 177.717 176.870 -0.111 0.000 1.268 122 L CA 0.983 55.674 54.840 -0.248 0.000 0.818 122 L CB -2.013 39.931 42.059 -0.192 0.000 1.472 122 L HN 0.801 nan 8.230 nan 0.000 0.843 123 R N -1.695 118.770 120.500 -0.058 0.000 2.568 123 R HA 0.155 4.495 4.340 -0.000 0.000 0.254 123 R C 0.838 177.136 176.300 -0.003 0.000 0.925 123 R CA 0.708 56.796 56.100 -0.021 0.000 1.025 123 R CB 0.956 31.251 30.300 -0.007 0.000 1.428 123 R HN 0.464 nan 8.270 nan 0.000 0.573 124 T N 0.445 115.027 114.554 0.045 0.000 2.918 124 T HA 0.346 4.696 4.350 -0.000 0.000 0.286 124 T C 0.228 175.013 174.700 0.142 0.000 1.026 124 T CA -0.556 61.593 62.100 0.081 0.000 1.031 124 T CB 1.480 70.411 68.868 0.106 0.000 1.046 124 T HN 0.164 nan 8.240 nan 0.000 0.479 125 T N 0.626 115.234 114.554 0.091 0.000 2.828 125 T HA 0.671 5.021 4.350 -0.000 0.000 0.290 125 T C 0.834 175.606 174.700 0.120 0.000 1.019 125 T CA 0.118 62.276 62.100 0.096 0.000 1.031 125 T CB 0.393 69.287 68.868 0.043 0.000 1.001 125 T HN 1.779 nan 8.240 nan 0.000 0.531 126 G N 0.909 109.774 108.800 0.109 0.000 2.612 126 G HA2 0.175 4.135 3.960 -0.000 0.000 0.686 126 G HA3 0.175 4.135 3.960 -0.000 0.000 0.686 126 G C -0.484 174.479 174.900 0.106 0.000 1.274 126 G CA -0.446 44.689 45.100 0.058 0.000 0.849 126 G HN 1.141 nan 8.290 nan 0.000 0.595 127 E N 0.476 120.690 120.200 0.023 0.000 2.442 127 E HA 0.430 4.780 4.350 -0.000 0.000 0.260 127 E C 0.185 176.745 176.600 -0.066 0.000 1.148 127 E CA 0.817 57.242 56.400 0.042 0.000 0.976 127 E CB 0.647 30.344 29.700 -0.004 0.000 0.967 127 E HN 0.809 nan 8.360 nan 0.000 0.454 128 H N -0.771 118.304 119.070 0.008 0.000 3.590 128 H HA 0.475 5.031 4.556 -0.000 0.000 0.318 128 H C -0.945 174.390 175.328 0.013 0.000 1.648 128 H CA -0.532 55.522 56.048 0.010 0.000 1.174 128 H CB 0.992 30.761 29.762 0.012 0.000 1.702 128 H HN 0.588 nan 8.280 nan 0.000 0.713 129 E N 0.192 120.502 120.200 0.184 0.000 2.343 129 E HA 0.606 4.956 4.350 -0.000 0.000 0.288 129 E C -1.753 174.903 176.600 0.094 0.000 0.907 129 E CA -0.685 55.776 56.400 0.101 0.000 0.792 129 E CB 1.800 31.535 29.700 0.058 0.000 1.275 129 E HN 0.342 nan 8.360 nan 0.000 0.402 130 V N 1.491 121.455 119.914 0.084 0.000 2.932 130 V HA 0.852 4.972 4.120 -0.000 0.000 0.307 130 V C -0.558 175.597 176.094 0.102 0.000 1.147 130 V CA -0.302 62.048 62.300 0.084 0.000 0.951 130 V CB 2.142 34.009 31.823 0.073 0.000 1.031 130 V HN 0.911 nan 8.190 nan 0.000 0.426 131 S N 3.304 119.079 115.700 0.124 0.000 2.810 131 S HA 0.926 5.396 4.470 -0.000 0.000 0.315 131 S C -1.296 173.450 174.600 0.243 0.000 1.138 131 S CA -0.572 57.731 58.200 0.172 0.000 0.889 131 S CB 2.454 65.759 63.200 0.175 0.000 1.236 131 S HN 0.901 nan 8.310 nan 0.000 0.548 132 F N 0.238 120.236 119.950 0.079 0.000 2.626 132 F HA 0.565 5.092 4.527 -0.000 0.000 0.311 132 F C -1.608 174.221 175.800 0.049 0.000 1.088 132 F CA -0.661 57.372 58.000 0.055 0.000 0.949 132 F CB 2.068 41.088 39.000 0.034 0.000 1.322 132 F HN 0.726 nan 8.300 nan 0.000 0.461 133 Q N 3.952 123.105 119.800 -1.077 0.000 2.456 133 Q HA 0.369 4.709 4.340 -0.000 0.000 0.252 133 Q C -0.041 175.443 176.000 -0.860 0.000 1.042 133 Q CA -0.591 54.792 55.803 -0.699 0.000 0.766 133 Q CB 1.939 30.403 28.738 -0.456 0.000 1.196 133 Q HN 0.588 nan 8.270 nan 0.000 0.504 134 V N 0.632 120.412 119.914 -0.223 0.000 3.141 134 V HA -0.121 3.999 4.120 -0.000 0.000 0.265 134 V C 0.476 176.631 176.094 0.102 0.000 1.126 134 V CA 1.582 63.984 62.300 0.170 0.000 1.141 134 V CB -0.987 30.999 31.823 0.272 0.000 0.743 134 V HN 0.769 nan 8.190 nan 0.000 0.492 135 H N -2.090 116.891 119.070 -0.149 0.000 4.348 135 H HA 0.307 4.863 4.556 -0.000 0.000 0.419 135 H C 1.505 176.744 175.328 -0.148 0.000 1.218 135 H CA 0.507 56.485 56.048 -0.117 0.000 0.822 135 H CB 0.660 30.372 29.762 -0.085 0.000 1.147 135 H HN -0.145 nan 8.280 nan 0.000 0.802 136 S N -0.407 114.919 115.700 -0.623 0.000 2.359 136 S HA -0.011 4.459 4.470 -0.000 0.000 0.186 136 S C 0.210 174.643 174.600 -0.277 0.000 1.163 136 S CA 0.904 58.824 58.200 -0.468 0.000 1.479 136 S CB -0.546 62.382 63.200 -0.454 0.000 0.880 136 S HN 0.550 nan 8.310 nan 0.000 0.395 137 E N 1.991 122.041 120.200 -0.251 0.000 2.545 137 E HA 0.195 4.545 4.350 -0.000 0.000 0.271 137 E C -0.867 175.132 176.600 -1.002 0.000 1.508 137 E CA -0.068 56.127 56.400 -0.342 0.000 1.774 137 E CB -0.599 29.033 29.700 -0.113 0.000 1.460 137 E HN 0.199 nan 8.360 nan 0.000 0.449 138 V N 2.029 121.494 119.914 -0.748 0.000 2.407 138 V HA 0.435 4.555 4.120 -0.000 0.000 0.278 138 V C -0.378 175.332 176.094 -0.641 0.000 1.037 138 V CA -0.756 61.114 62.300 -0.717 0.000 0.900 138 V CB -0.004 31.652 31.823 -0.279 0.000 0.983 138 V HN 0.176 nan 8.190 nan 0.000 0.459 139 F N 2.224 122.178 119.950 0.007 0.000 2.839 139 F HA 0.761 5.288 4.527 -0.000 0.000 0.344 139 F C -0.232 175.598 175.800 0.048 0.000 1.242 139 F CA -1.452 56.557 58.000 0.015 0.000 1.091 139 F CB 0.971 39.968 39.000 -0.004 0.000 1.374 139 F HN 0.467 nan 8.300 nan 0.000 0.553 140 A N 2.938 125.915 122.820 0.261 0.000 2.654 140 A HA 0.669 4.989 4.320 -0.000 0.000 0.345 140 A C -0.391 177.290 177.584 0.161 0.000 1.368 140 A CA -0.927 51.228 52.037 0.197 0.000 0.895 140 A CB -0.028 19.068 19.000 0.161 0.000 1.143 140 A HN 0.574 nan 8.150 nan 0.000 0.490 141 K N 0.519 121.003 120.400 0.140 0.000 2.436 141 K HA 0.360 4.680 4.320 -0.000 0.000 0.282 141 K C -0.492 176.155 176.600 0.079 0.000 1.044 141 K CA 0.545 56.889 56.287 0.095 0.000 1.028 141 K CB 0.640 33.176 32.500 0.060 0.000 0.919 141 K HN 0.295 nan 8.250 nan 0.000 0.474 142 V N 5.312 125.271 119.914 0.075 0.000 2.525 142 V HA 0.309 4.429 4.120 -0.000 0.000 0.299 142 V C 0.091 176.222 176.094 0.061 0.000 1.034 142 V CA -0.952 61.385 62.300 0.062 0.000 0.863 142 V CB 1.432 33.291 31.823 0.059 0.000 0.999 142 V HN 0.635 nan 8.190 nan 0.000 0.423 143 I N 4.391 124.992 120.570 0.053 0.000 2.775 143 I HA 0.050 4.220 4.170 -0.000 0.000 0.290 143 I C -0.102 176.057 176.117 0.071 0.000 1.203 143 I CA 0.398 61.733 61.300 0.059 0.000 1.433 143 I CB 0.760 38.785 38.000 0.041 0.000 1.354 143 I HN 0.355 nan 8.210 nan 0.000 0.579 144 V N 5.648 125.628 119.914 0.110 0.000 2.289 144 V HA 0.235 4.355 4.120 -0.000 0.000 0.272 144 V C 0.106 176.294 176.094 0.157 0.000 1.026 144 V CA -0.831 61.535 62.300 0.110 0.000 0.807 144 V CB 0.517 32.394 31.823 0.088 0.000 1.044 144 V HN 0.621 nan 8.190 nan 0.000 0.443 145 N N 2.882 121.642 118.700 0.101 0.000 2.420 145 N HA 0.276 5.016 4.740 -0.000 0.000 0.262 145 N C -0.393 175.174 175.510 0.095 0.000 1.144 145 N CA 0.101 53.212 53.050 0.101 0.000 0.952 145 N CB 2.007 40.528 38.487 0.056 0.000 1.081 145 N HN 0.457 nan 8.380 nan 0.000 0.480 146 V N 3.376 123.371 119.914 0.135 0.000 2.509 146 V HA 0.469 4.589 4.120 -0.000 0.000 0.284 146 V C 0.536 176.668 176.094 0.064 0.000 1.047 146 V CA -0.471 61.880 62.300 0.086 0.000 0.952 146 V CB 1.673 33.558 31.823 0.104 0.000 0.988 146 V HN 0.268 nan 8.190 nan 0.000 0.469 147 V N 2.143 122.083 119.914 0.043 0.000 3.181 147 V HA 0.789 4.909 4.120 -0.000 0.000 0.308 147 V C 0.501 176.617 176.094 0.036 0.000 1.214 147 V CA -0.359 61.962 62.300 0.037 0.000 1.053 147 V CB 1.779 33.620 31.823 0.031 0.000 1.069 147 V HN 1.014 nan 8.190 nan 0.000 0.441 148 A N 0.466 123.308 122.820 0.037 0.000 2.291 148 A HA 0.299 4.619 4.320 -0.000 0.000 0.268 148 A C 0.622 178.234 177.584 0.046 0.000 1.579 148 A CA 0.454 52.520 52.037 0.047 0.000 0.854 148 A CB -0.170 18.858 19.000 0.046 0.000 1.370 148 A HN 0.830 nan 8.150 nan 0.000 0.576 149 E N 0.000 120.231 120.200 0.051 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.423 56.400 0.039 0.000 0.976 149 E CB 0.000 29.723 29.700 0.039 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440