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 3i20_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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 Q N 1.170 120.982 119.800 0.019 0.000 2.063 2 Q HA 0.356 4.696 4.340 0.000 0.000 0.194 2 Q C 0.250 176.255 176.000 0.008 0.000 0.974 2 Q CA 1.537 57.350 55.803 0.018 0.000 0.827 2 Q CB 0.506 29.257 28.738 0.021 0.000 0.902 2 Q HN 1.185 nan 8.270 nan 0.000 0.462 3 V N -1.038 118.880 119.914 0.005 0.000 3.648 3 V HA -0.241 3.879 4.120 0.000 0.000 0.521 3 V C -0.764 175.313 176.094 -0.028 0.000 0.682 3 V CA 0.116 62.408 62.300 -0.012 0.000 2.077 3 V CB -0.948 30.855 31.823 -0.034 0.000 2.491 3 V HN 0.238 nan 8.190 nan 0.000 0.514 4 I N 3.907 124.445 120.570 -0.054 0.000 2.648 4 I HA 0.657 4.827 4.170 0.000 0.000 0.304 4 I C 0.429 176.432 176.117 -0.190 0.000 1.009 4 I CA -1.022 60.216 61.300 -0.102 0.000 1.114 4 I CB 1.788 39.734 38.000 -0.090 0.000 1.293 4 I HN 0.699 nan 8.210 nan 0.000 0.449 5 L N 3.813 124.924 121.223 -0.187 0.000 2.421 5 L HA 0.270 4.610 4.340 0.000 0.000 0.263 5 L C 0.217 176.930 176.870 -0.262 0.000 1.122 5 L CA -0.409 54.317 54.840 -0.191 0.000 0.804 5 L CB 0.723 42.708 42.059 -0.123 0.000 1.150 5 L HN 0.473 nan 8.230 nan 0.000 0.457 6 L N -0.273 120.818 121.223 -0.219 0.000 2.985 6 L HA 0.269 4.609 4.340 0.000 0.000 0.177 6 L C 0.863 177.652 176.870 -0.135 0.000 1.387 6 L CA 0.616 55.331 54.840 -0.208 0.000 0.982 6 L CB -0.658 41.289 42.059 -0.186 0.000 1.376 6 L HN 0.507 nan 8.230 nan 0.000 0.603 7 D N -0.045 120.290 120.400 -0.109 0.000 2.223 7 D HA -0.021 4.619 4.640 0.000 0.000 0.250 7 D C 0.877 177.140 176.300 -0.060 0.000 1.287 7 D CA 0.039 53.995 54.000 -0.074 0.000 0.977 7 D CB 0.713 41.474 40.800 -0.066 0.000 1.177 7 D HN -0.067 nan 8.370 nan 0.000 0.536 8 K N -0.781 119.597 120.400 -0.037 0.000 1.997 8 K HA 0.115 4.435 4.320 0.000 0.000 0.219 8 K C -0.513 176.080 176.600 -0.012 0.000 1.023 8 K CA 0.418 56.693 56.287 -0.021 0.000 1.003 8 K CB -0.182 32.315 32.500 -0.006 0.000 0.842 8 K HN 0.259 nan 8.250 nan 0.000 0.445 9 V N -1.518 118.403 119.914 0.012 0.000 3.031 9 V HA -0.073 4.047 4.120 0.000 0.000 0.440 9 V C 0.558 176.691 176.094 0.066 0.000 0.682 9 V CA -0.301 62.026 62.300 0.045 0.000 1.974 9 V CB -1.321 30.517 31.823 0.024 0.000 2.460 9 V HN 0.770 nan 8.190 nan 0.000 0.489 10 A N 4.731 127.608 122.820 0.094 0.000 2.944 10 A HA -0.249 4.071 4.320 0.000 0.000 0.231 10 A C 1.221 178.844 177.584 0.064 0.000 0.846 10 A CA 2.518 54.603 52.037 0.079 0.000 1.139 10 A CB -0.535 18.521 19.000 0.093 0.000 0.635 10 A HN 1.287 nan 8.150 nan 0.000 0.477 11 N N 0.007 118.749 118.700 0.070 0.000 2.471 11 N HA 0.240 4.980 4.740 0.000 0.000 0.205 11 N C 0.807 176.349 175.510 0.053 0.000 1.251 11 N CA 1.151 54.230 53.050 0.048 0.000 0.843 11 N CB -0.147 38.358 38.487 0.031 0.000 1.044 11 N HN 0.619 nan 8.380 nan 0.000 0.461 12 L N -6.088 115.171 121.223 0.060 0.000 2.824 12 L HA 0.493 4.833 4.340 0.000 0.000 0.284 12 L C 1.043 177.929 176.870 0.026 0.000 1.031 12 L CA -0.419 54.449 54.840 0.047 0.000 1.226 12 L CB -0.687 41.412 42.059 0.066 0.000 2.283 12 L HN -0.177 nan 8.230 nan 0.000 0.569 13 G N 1.352 110.168 108.800 0.026 0.000 2.614 13 G HA2 0.283 4.243 3.960 0.000 0.000 0.229 13 G HA3 0.283 4.243 3.960 0.000 0.000 0.229 13 G C 0.345 175.242 174.900 -0.006 0.000 1.232 13 G CA 0.784 45.886 45.100 0.002 0.000 0.857 13 G HN 0.836 nan 8.290 nan 0.000 0.560 14 S N 0.399 116.086 115.700 -0.021 0.000 3.402 14 S HA 0.102 4.572 4.470 0.000 0.000 0.127 14 S C 0.362 174.941 174.600 -0.034 0.000 0.852 14 S CA -0.155 58.033 58.200 -0.020 0.000 0.823 14 S CB -0.365 62.828 63.200 -0.012 0.000 1.333 14 S HN 1.298 nan 8.310 nan 0.000 0.663 15 L N -0.072 121.123 121.223 -0.047 0.000 4.436 15 L HA -0.216 4.124 4.340 0.000 0.000 0.436 15 L C 1.310 178.127 176.870 -0.089 0.000 1.128 15 L CA 1.958 56.761 54.840 -0.062 0.000 0.973 15 L CB -2.507 39.529 42.059 -0.039 0.000 1.899 15 L HN 1.511 nan 8.230 nan 0.000 1.002 16 G N -2.491 106.250 108.800 -0.098 0.000 2.731 16 G HA2 -0.059 3.901 3.960 0.000 0.000 0.219 16 G HA3 -0.059 3.901 3.960 0.000 0.000 0.219 16 G C 0.055 174.910 174.900 -0.075 0.000 0.989 16 G CA -0.007 45.013 45.100 -0.133 0.000 0.871 16 G HN 0.345 nan 8.290 nan 0.000 0.591 17 D N 0.152 120.524 120.400 -0.047 0.000 2.349 17 D HA 0.413 5.053 4.640 0.000 0.000 0.239 17 D C 0.767 177.056 176.300 -0.018 0.000 1.315 17 D CA 0.426 54.414 54.000 -0.020 0.000 0.937 17 D CB 0.421 41.215 40.800 -0.011 0.000 1.133 17 D HN 0.269 nan 8.370 nan 0.000 0.489 18 Q N 0.690 120.490 119.800 0.000 0.000 2.390 18 Q HA 0.438 4.778 4.340 0.000 0.000 0.249 18 Q C -1.203 174.801 176.000 0.006 0.000 0.996 18 Q CA -0.591 55.216 55.803 0.007 0.000 0.899 18 Q CB 0.550 29.299 28.738 0.020 0.000 1.216 18 Q HN 0.293 nan 8.270 nan 0.000 0.465 19 V N 1.121 121.036 119.914 0.001 0.000 3.093 19 V HA 0.666 4.786 4.120 0.000 0.000 0.320 19 V C -0.509 175.595 176.094 0.017 0.000 1.093 19 V CA -1.009 61.297 62.300 0.010 0.000 1.016 19 V CB 2.064 33.892 31.823 0.008 0.000 1.096 19 V HN 0.890 nan 8.190 nan 0.000 0.452 20 N N 0.702 119.418 118.700 0.027 0.000 2.607 20 N HA 0.433 5.173 4.740 0.000 0.000 0.271 20 N C -1.796 173.742 175.510 0.047 0.000 1.142 20 N CA -0.218 52.851 53.050 0.031 0.000 0.810 20 N CB 2.113 40.616 38.487 0.027 0.000 1.306 20 N HN 0.759 nan 8.380 nan 0.000 0.536 21 V N 2.903 122.853 119.914 0.060 0.000 2.667 21 V HA 0.451 4.571 4.120 0.000 0.000 0.308 21 V C -0.077 176.078 176.094 0.101 0.000 1.048 21 V CA -0.660 61.704 62.300 0.107 0.000 0.928 21 V CB 1.479 33.396 31.823 0.157 0.000 1.004 21 V HN 0.495 nan 8.190 nan 0.000 0.444 22 K N 3.900 124.366 120.400 0.110 0.000 2.586 22 K HA 0.034 4.354 4.320 0.000 0.000 0.280 22 K C 1.428 178.088 176.600 0.100 0.000 0.972 22 K CA 0.660 56.998 56.287 0.085 0.000 1.040 22 K CB 0.392 32.932 32.500 0.066 0.000 0.870 22 K HN 0.887 nan 8.250 nan 0.000 0.497 23 A N 3.866 126.726 122.820 0.067 0.000 1.873 23 A HA -0.208 4.112 4.320 0.000 0.000 0.218 23 A C 2.185 179.817 177.584 0.081 0.000 1.193 23 A CA 2.275 54.348 52.037 0.060 0.000 0.629 23 A CB -1.345 17.680 19.000 0.041 0.000 0.826 23 A HN 0.980 nan 8.150 nan 0.000 0.447 24 G N -1.511 107.341 108.800 0.087 0.000 2.679 24 G HA2 -0.362 3.598 3.960 0.000 0.000 0.217 24 G HA3 -0.362 3.598 3.960 0.000 0.000 0.217 24 G C 1.448 176.454 174.900 0.178 0.000 1.267 24 G CA 1.413 46.575 45.100 0.102 0.000 0.799 24 G HN 0.502 nan 8.290 nan 0.000 0.606 25 Y N 2.261 122.581 120.300 0.032 0.000 2.181 25 Y HA -0.308 4.242 4.550 -0.000 0.000 0.279 25 Y C 2.817 178.794 175.900 0.130 0.000 1.228 25 Y CA 1.288 59.426 58.100 0.064 0.000 1.164 25 Y CB -0.868 37.612 38.460 0.033 0.000 0.959 25 Y HN 0.289 nan 8.280 nan 0.000 0.521 26 A N 0.382 123.273 122.820 0.118 0.000 1.858 26 A HA -0.028 4.292 4.320 0.000 0.000 0.215 26 A C 1.484 179.088 177.584 0.033 0.000 1.320 26 A CA 0.658 52.700 52.037 0.008 0.000 0.601 26 A CB -0.441 18.560 19.000 0.002 0.000 0.976 26 A HN 0.178 nan 8.150 nan 0.000 0.470 27 R N 1.294 121.819 120.500 0.042 0.000 4.113 27 R HA 0.158 4.498 4.340 0.000 0.000 0.179 27 R C -0.350 175.987 176.300 0.062 0.000 1.781 27 R CA 0.519 56.640 56.100 0.036 0.000 1.402 27 R CB -1.409 28.908 30.300 0.029 0.000 1.375 27 R HN 0.768 nan 8.270 nan 0.000 0.786 28 N N -1.472 117.281 118.700 0.089 0.000 2.031 28 N HA -0.085 4.655 4.740 0.000 0.000 0.268 28 N C -0.463 175.190 175.510 0.238 0.000 1.408 28 N CA 0.129 53.258 53.050 0.132 0.000 1.088 28 N CB 0.291 38.859 38.487 0.135 0.000 1.411 28 N HN 0.260 nan 8.380 nan 0.000 0.738 29 F N 0.257 120.210 119.950 0.006 0.000 1.779 29 F HA 0.340 4.867 4.527 -0.000 0.000 0.238 29 F C 0.746 176.497 175.800 -0.081 0.000 1.256 29 F CA -0.071 57.928 58.000 -0.001 0.000 1.282 29 F CB -0.419 38.637 39.000 0.092 0.000 2.000 29 F HN -0.214 nan 8.300 nan 0.000 0.148 30 L N 1.824 122.984 121.223 -0.105 0.000 1.929 30 L HA -0.180 4.160 4.340 0.000 0.000 0.229 30 L C 1.619 178.338 176.870 -0.252 0.000 1.086 30 L CA 2.136 56.800 54.840 -0.294 0.000 0.798 30 L CB -1.362 40.514 42.059 -0.305 0.000 0.898 30 L HN 0.243 nan 8.230 nan 0.000 0.436 31 V N -2.817 117.000 119.914 -0.160 0.000 4.057 31 V HA -0.033 4.087 4.120 0.000 0.000 0.274 31 V C -1.755 174.267 176.094 -0.120 0.000 0.953 31 V CA -0.883 61.342 62.300 -0.125 0.000 0.963 31 V CB -1.871 29.903 31.823 -0.081 0.000 1.208 31 V HN 0.345 nan 8.190 nan 0.000 0.436 32 P HA -0.201 nan 4.420 nan 0.000 0.018 32 P C 0.048 177.282 177.300 -0.111 0.000 0.564 32 P CA 2.049 65.104 63.100 -0.075 0.000 1.029 32 P CB -0.819 30.856 31.700 -0.042 0.000 1.891 33 Q N -0.956 118.754 119.800 -0.150 0.000 1.361 33 Q HA 0.175 4.515 4.340 0.000 0.000 0.131 33 Q C 0.291 176.163 176.000 -0.213 0.000 0.749 33 Q CA 0.455 56.138 55.803 -0.200 0.000 0.635 33 Q CB -0.496 28.053 28.738 -0.315 0.000 1.154 33 Q HN 0.350 nan 8.270 nan 0.000 0.322 34 G N 1.944 110.644 108.800 -0.167 0.000 2.402 34 G HA2 -0.275 3.685 3.960 0.000 0.000 0.206 34 G HA3 -0.275 3.685 3.960 0.000 0.000 0.206 34 G C 0.065 174.859 174.900 -0.177 0.000 0.637 34 G CA 0.826 45.837 45.100 -0.149 0.000 0.974 34 G HN 0.309 nan 8.290 nan 0.000 0.308 35 K N -0.338 119.954 120.400 -0.181 0.000 2.014 35 K HA 0.406 4.726 4.320 0.000 0.000 0.138 35 K C 0.666 177.156 176.600 -0.183 0.000 2.057 35 K CA 0.492 56.669 56.287 -0.183 0.000 1.047 35 K CB 0.029 32.397 32.500 -0.220 0.000 2.102 35 K HN 1.621 nan 8.250 nan 0.000 0.436 36 A N 0.387 123.098 122.820 -0.182 0.000 2.593 36 A HA 0.852 5.172 4.320 0.000 0.000 0.304 36 A C -1.738 175.755 177.584 -0.152 0.000 1.233 36 A CA -0.309 51.623 52.037 -0.176 0.000 0.661 36 A CB 1.996 20.898 19.000 -0.163 0.000 1.338 36 A HN 0.074 nan 8.150 nan 0.000 0.495 37 V N -0.064 119.778 119.914 -0.121 0.000 2.971 37 V HA 0.527 4.647 4.120 0.000 0.000 0.281 37 V C -3.074 173.005 176.094 -0.025 0.000 1.470 37 V CA -1.398 60.863 62.300 -0.066 0.000 0.966 37 V CB 2.252 34.050 31.823 -0.041 0.000 1.156 37 V HN 0.720 nan 8.190 nan 0.000 0.441 38 P HA 0.081 nan 4.420 nan 0.000 0.261 38 P C -0.053 177.268 177.300 0.036 0.000 1.165 38 P CA 0.697 63.803 63.100 0.009 0.000 0.759 38 P CB 0.524 32.229 31.700 0.008 0.000 0.772 39 A N 3.026 125.868 122.820 0.036 0.000 3.029 39 A HA 0.084 4.404 4.320 0.000 0.000 0.251 39 A C 1.270 178.888 177.584 0.057 0.000 1.749 39 A CA 0.179 52.251 52.037 0.058 0.000 1.386 39 A CB -1.333 17.694 19.000 0.045 0.000 1.043 39 A HN 0.566 nan 8.150 nan 0.000 0.638 40 T N -2.099 112.489 114.554 0.057 0.000 3.541 40 T HA 0.036 4.386 4.350 0.000 0.000 0.255 40 T C 1.043 175.769 174.700 0.044 0.000 1.158 40 T CA 0.623 62.747 62.100 0.041 0.000 1.000 40 T CB -0.777 68.109 68.868 0.030 0.000 1.008 40 T HN 0.729 nan 8.240 nan 0.000 0.568 41 K N 0.171 120.603 120.400 0.053 0.000 7.952 41 K HA -0.385 3.935 4.320 0.000 0.000 0.482 41 K C 1.526 178.158 176.600 0.052 0.000 0.374 41 K CA 2.188 58.504 56.287 0.049 0.000 1.938 41 K CB -1.472 31.049 32.500 0.034 0.000 0.742 41 K HN 0.504 nan 8.250 nan 0.000 0.896 42 K N 1.407 121.836 120.400 0.048 0.000 2.160 42 K HA -0.172 4.148 4.320 0.000 0.000 0.206 42 K C 1.299 177.954 176.600 0.091 0.000 1.047 42 K CA 2.276 58.598 56.287 0.058 0.000 0.930 42 K CB -0.148 32.384 32.500 0.053 0.000 0.720 42 K HN 0.481 nan 8.250 nan 0.000 0.450 43 N N 0.735 119.486 118.700 0.085 0.000 2.402 43 N HA 0.018 4.758 4.740 0.000 0.000 0.174 43 N C 1.863 177.478 175.510 0.176 0.000 1.027 43 N CA 0.787 53.896 53.050 0.098 0.000 0.891 43 N CB -0.072 38.501 38.487 0.143 0.000 1.016 43 N HN 0.316 nan 8.380 nan 0.000 0.439 44 I N -0.422 120.235 120.570 0.146 0.000 3.010 44 I HA -0.110 4.060 4.170 0.000 0.000 0.271 44 I C 0.811 176.997 176.117 0.115 0.000 1.293 44 I CA 1.440 62.824 61.300 0.141 0.000 1.452 44 I CB -0.179 37.876 38.000 0.092 0.000 1.082 44 I HN 0.100 nan 8.210 nan 0.000 0.484 45 E N 0.494 120.747 120.200 0.089 0.000 2.332 45 E HA 0.064 4.414 4.350 0.000 0.000 0.202 45 E C 1.764 178.374 176.600 0.018 0.000 0.877 45 E CA 0.231 56.657 56.400 0.044 0.000 0.979 45 E CB -0.227 29.474 29.700 0.003 0.000 0.969 45 E HN 0.441 nan 8.360 nan 0.000 0.495 46 F N 0.787 120.625 119.950 -0.188 0.000 2.161 46 F HA -0.152 4.375 4.527 0.000 0.000 0.300 46 F C 0.698 176.211 175.800 -0.479 0.000 1.089 46 F CA 1.038 58.794 58.000 -0.406 0.000 1.282 46 F CB 0.248 38.847 39.000 -0.670 0.000 1.010 46 F HN -0.087 nan 8.300 nan 0.000 0.485 47 F N 0.380 120.506 119.950 0.295 0.000 2.987 47 F HA 0.236 4.763 4.527 -0.000 0.000 0.302 47 F C 1.020 176.872 175.800 0.087 0.000 1.221 47 F CA -0.257 57.843 58.000 0.166 0.000 1.307 47 F CB -0.272 38.787 39.000 0.099 0.000 1.108 47 F HN -0.011 nan 8.300 nan 0.000 0.521 48 E N -0.451 119.850 120.200 0.169 0.000 2.743 48 E HA 0.299 4.649 4.350 0.000 0.000 0.222 48 E C 1.539 178.185 176.600 0.078 0.000 0.959 48 E CA 0.124 56.598 56.400 0.124 0.000 1.198 48 E CB 0.832 30.572 29.700 0.068 0.000 1.100 48 E HN 0.362 nan 8.360 nan 0.000 0.518 49 A N 0.594 123.454 122.820 0.067 0.000 1.878 49 A HA -0.015 4.305 4.320 0.000 0.000 0.213 49 A C 2.115 179.704 177.584 0.009 0.000 1.192 49 A CA 0.780 52.801 52.037 -0.026 0.000 0.619 49 A CB -0.127 18.791 19.000 -0.137 0.000 0.837 49 A HN 0.009 nan 8.150 nan 0.000 0.446 50 R N -0.025 120.515 120.500 0.067 0.000 2.091 50 R HA -0.041 4.299 4.340 0.000 0.000 0.238 50 R C 2.077 178.420 176.300 0.072 0.000 1.136 50 R CA 1.457 57.611 56.100 0.090 0.000 0.959 50 R CB -0.256 30.141 30.300 0.161 0.000 0.856 50 R HN 0.468 nan 8.270 nan 0.000 0.437 51 R N -0.537 120.015 120.500 0.086 0.000 2.377 51 R HA -0.053 4.287 4.340 0.000 0.000 0.207 51 R C 1.361 177.683 176.300 0.037 0.000 1.075 51 R CA 0.917 57.054 56.100 0.062 0.000 1.035 51 R CB 0.046 30.390 30.300 0.072 0.000 0.857 51 R HN 0.244 nan 8.270 nan 0.000 0.475 52 A N 0.623 123.460 122.820 0.028 0.000 1.995 52 A HA 0.012 4.332 4.320 0.000 0.000 0.200 52 A C 1.234 178.822 177.584 0.006 0.000 1.566 52 A CA -0.283 51.761 52.037 0.012 0.000 0.895 52 A CB 0.243 19.245 19.000 0.004 0.000 1.046 52 A HN 0.183 nan 8.150 nan 0.000 0.523 53 E N 0.549 120.751 120.200 0.004 0.000 2.705 53 E HA 0.255 4.605 4.350 0.000 0.000 0.272 53 E C -0.052 176.553 176.600 0.008 0.000 1.528 53 E CA 0.012 56.411 56.400 -0.001 0.000 1.750 53 E CB -0.110 29.583 29.700 -0.012 0.000 1.439 53 E HN 0.372 nan 8.360 nan 0.000 0.449 54 L N -0.660 120.569 121.223 0.011 0.000 1.399 54 L HA -0.020 4.320 4.340 0.000 0.000 0.063 54 L C 0.971 177.847 176.870 0.009 0.000 1.586 54 L CA 0.454 55.302 54.840 0.013 0.000 1.067 54 L CB -0.566 41.508 42.059 0.025 0.000 2.094 54 L HN 0.178 nan 8.230 nan 0.000 0.427 55 E N 0.605 120.814 120.200 0.014 0.000 2.463 55 E HA -0.008 4.342 4.350 0.000 0.000 0.201 55 E C 1.111 177.715 176.600 0.006 0.000 1.045 55 E CA 1.041 57.447 56.400 0.010 0.000 0.872 55 E CB 0.211 29.920 29.700 0.015 0.000 0.797 55 E HN 0.464 nan 8.360 nan 0.000 0.538 56 A N -0.063 122.760 122.820 0.005 0.000 2.600 56 A HA 0.163 4.483 4.320 0.000 0.000 0.252 56 A C 1.592 179.175 177.584 -0.001 0.000 1.200 56 A CA -0.166 51.872 52.037 0.002 0.000 0.981 56 A CB 0.471 19.473 19.000 0.003 0.000 1.207 56 A HN -0.044 nan 8.150 nan 0.000 0.577 57 K N 0.039 120.438 120.400 -0.001 0.000 2.267 57 K HA 0.382 4.702 4.320 0.000 0.000 0.213 57 K C 1.141 177.737 176.600 -0.006 0.000 1.060 57 K CA 0.745 57.030 56.287 -0.004 0.000 0.935 57 K CB -0.300 32.198 32.500 -0.003 0.000 1.096 57 K HN 0.233 nan 8.250 nan 0.000 0.468 58 L N 1.008 122.228 121.223 -0.005 0.000 2.599 58 L HA 0.228 4.568 4.340 0.000 0.000 0.230 58 L C 1.469 178.331 176.870 -0.014 0.000 1.141 58 L CA 0.520 55.355 54.840 -0.008 0.000 0.877 58 L CB -0.045 42.011 42.059 -0.005 0.000 1.009 58 L HN 0.243 nan 8.230 nan 0.000 0.447 59 A N -0.568 122.245 122.820 -0.011 0.000 2.308 59 A HA -0.013 4.307 4.320 0.000 0.000 0.217 59 A C 2.008 179.582 177.584 -0.017 0.000 1.216 59 A CA 0.298 52.326 52.037 -0.015 0.000 0.864 59 A CB 0.046 19.041 19.000 -0.010 0.000 0.902 59 A HN 0.418 nan 8.150 nan 0.000 0.499 60 E N -0.794 119.398 120.200 -0.015 0.000 2.399 60 E HA 0.055 4.405 4.350 0.000 0.000 0.205 60 E C 0.989 177.579 176.600 -0.017 0.000 0.906 60 E CA 0.468 56.860 56.400 -0.014 0.000 0.998 60 E CB 0.417 30.111 29.700 -0.009 0.000 1.002 60 E HN 0.157 nan 8.360 nan 0.000 0.501 61 V N 2.380 122.284 119.914 -0.017 0.000 2.867 61 V HA -0.224 3.896 4.120 0.000 0.000 0.260 61 V C 2.288 178.366 176.094 -0.028 0.000 1.099 61 V CA 1.494 63.783 62.300 -0.018 0.000 1.122 61 V CB -0.660 31.154 31.823 -0.015 0.000 0.708 61 V HN 0.403 nan 8.190 nan 0.000 0.490 62 L N 0.124 121.324 121.223 -0.039 0.000 2.109 62 L HA 0.279 4.619 4.340 0.000 0.000 0.207 62 L C 1.596 178.430 176.870 -0.060 0.000 1.086 62 L CA 1.615 56.417 54.840 -0.064 0.000 0.760 62 L CB -1.008 41.004 42.059 -0.077 0.000 0.910 62 L HN 0.050 nan 8.230 nan 0.000 0.437 63 A N -0.100 122.697 122.820 -0.038 0.000 2.805 63 A HA 0.720 5.040 4.320 0.000 0.000 0.301 63 A C 0.943 178.518 177.584 -0.015 0.000 1.557 63 A CA 0.285 52.307 52.037 -0.026 0.000 1.254 63 A CB -0.534 18.456 19.000 -0.016 0.000 1.114 63 A HN 0.611 nan 8.150 nan 0.000 0.553 64 A N 1.327 124.139 122.820 -0.014 0.000 2.591 64 A HA 0.614 4.934 4.320 0.000 0.000 0.204 64 A C 0.851 178.439 177.584 0.006 0.000 1.410 64 A CA 0.742 52.777 52.037 -0.003 0.000 1.065 64 A CB 0.192 19.189 19.000 -0.004 0.000 1.362 64 A HN 1.711 nan 8.150 nan 0.000 0.566 65 A N 0.958 123.783 122.820 0.007 0.000 3.159 65 A HA 0.526 4.846 4.320 0.000 0.000 0.330 65 A C -0.307 177.294 177.584 0.028 0.000 1.032 65 A CA -0.517 51.534 52.037 0.024 0.000 0.841 65 A CB -0.649 18.375 19.000 0.039 0.000 1.093 65 A HN 0.262 nan 8.150 nan 0.000 0.478 66 N N 1.501 120.216 118.700 0.025 0.000 2.294 66 N HA 0.186 4.926 4.740 0.000 0.000 0.263 66 N C 1.251 176.793 175.510 0.052 0.000 1.281 66 N CA 1.503 54.572 53.050 0.032 0.000 0.846 66 N CB 0.275 38.780 38.487 0.030 0.000 1.061 66 N HN 1.479 nan 8.380 nan 0.000 0.478 67 A N 3.286 126.144 122.820 0.064 0.000 3.408 67 A HA -0.356 3.964 4.320 0.000 0.000 0.269 67 A C 1.728 179.370 177.584 0.097 0.000 1.124 67 A CA 2.111 54.206 52.037 0.096 0.000 0.999 67 A CB -1.864 17.203 19.000 0.112 0.000 1.067 67 A HN 1.062 nan 8.150 nan 0.000 0.815 68 R N -2.971 117.579 120.500 0.082 0.000 3.793 68 R HA -0.314 4.026 4.340 0.000 0.000 0.318 68 R C 0.624 176.969 176.300 0.075 0.000 0.729 68 R CA 2.659 58.812 56.100 0.087 0.000 1.731 68 R CB -2.312 28.059 30.300 0.118 0.000 1.879 68 R HN 2.213 nan 8.270 nan 0.000 0.498 69 A N 2.048 124.918 122.820 0.083 0.000 2.785 69 A HA 0.233 4.553 4.320 0.000 0.000 0.294 69 A C 1.017 178.635 177.584 0.057 0.000 1.597 69 A CA 0.312 52.392 52.037 0.072 0.000 1.283 69 A CB -0.016 19.036 19.000 0.086 0.000 1.088 69 A HN 0.552 nan 8.150 nan 0.000 0.568 70 E N 1.616 121.844 120.200 0.045 0.000 2.041 70 E HA -0.063 4.287 4.350 0.000 0.000 0.202 70 E C 1.243 177.860 176.600 0.029 0.000 0.945 70 E CA 0.886 57.308 56.400 0.036 0.000 0.878 70 E CB -0.057 29.662 29.700 0.031 0.000 0.886 70 E HN 0.804 nan 8.360 nan 0.000 0.487 71 K N 1.057 121.472 120.400 0.025 0.000 2.476 71 K HA 0.166 4.486 4.320 0.000 0.000 0.196 71 K C 1.177 177.789 176.600 0.019 0.000 1.025 71 K CA 0.187 56.486 56.287 0.019 0.000 1.138 71 K CB 0.100 32.610 32.500 0.016 0.000 0.860 71 K HN 0.147 nan 8.250 nan 0.000 0.515 72 I N 3.157 123.741 120.570 0.024 0.000 3.862 72 I HA -0.013 4.157 4.170 0.000 0.000 0.328 72 I C 0.044 176.176 176.117 0.025 0.000 1.474 72 I CA -0.398 60.916 61.300 0.023 0.000 1.215 72 I CB -0.242 37.773 38.000 0.026 0.000 1.183 72 I HN 0.272 nan 8.210 nan 0.000 0.413 73 N N 0.928 119.641 118.700 0.023 0.000 2.383 73 N HA 0.063 4.803 4.740 0.000 0.000 0.192 73 N C 0.550 176.069 175.510 0.015 0.000 1.141 73 N CA 0.469 53.532 53.050 0.022 0.000 0.851 73 N CB 0.413 38.912 38.487 0.021 0.000 0.976 73 N HN 0.210 nan 8.380 nan 0.000 0.465 74 A N 0.271 123.099 122.820 0.012 0.000 2.705 74 A HA 0.591 4.910 4.320 0.000 0.000 0.294 74 A C -0.138 177.450 177.584 0.006 0.000 1.039 74 A CA -0.706 51.336 52.037 0.008 0.000 1.005 74 A CB -0.565 18.438 19.000 0.006 0.000 1.192 74 A HN 0.224 nan 8.150 nan 0.000 0.513 75 L N -2.052 119.176 121.223 0.009 0.000 3.333 75 L HA -0.207 4.133 4.340 0.000 0.000 0.334 75 L C -0.051 176.821 176.870 0.004 0.000 1.110 75 L CA 0.952 55.796 54.840 0.006 0.000 1.246 75 L CB -0.612 41.448 42.059 0.002 0.000 1.205 75 L HN 0.500 nan 8.230 nan 0.000 0.505 76 E N -1.137 119.062 120.200 -0.001 0.000 2.317 76 E HA 0.565 4.915 4.350 0.000 0.000 0.270 76 E C -1.119 175.478 176.600 -0.005 0.000 0.885 76 E CA -0.306 56.092 56.400 -0.004 0.000 0.760 76 E CB 1.821 31.516 29.700 -0.008 0.000 1.227 76 E HN 0.519 nan 8.360 nan 0.000 0.434 77 T N 1.885 116.436 114.554 -0.005 0.000 2.905 77 T HA 0.150 4.500 4.350 0.000 0.000 0.299 77 T C 0.181 174.877 174.700 -0.007 0.000 1.024 77 T CA 0.225 62.322 62.100 -0.005 0.000 1.151 77 T CB -0.116 68.750 68.868 -0.004 0.000 0.987 77 T HN 0.387 nan 8.240 nan 0.000 0.535 78 V N 2.561 122.472 119.914 -0.006 0.000 2.299 78 V HA 0.207 4.327 4.120 0.000 0.000 0.255 78 V C 1.264 177.354 176.094 -0.006 0.000 1.100 78 V CA -0.562 61.734 62.300 -0.006 0.000 0.938 78 V CB -0.443 31.378 31.823 -0.004 0.000 1.139 78 V HN 0.914 nan 8.190 nan 0.000 0.490 79 T N 4.120 118.670 114.554 -0.008 0.000 2.622 79 T HA -0.063 4.287 4.350 0.000 0.000 0.266 79 T C 1.303 176.000 174.700 -0.005 0.000 1.047 79 T CA 2.129 64.225 62.100 -0.007 0.000 1.159 79 T CB -0.070 68.793 68.868 -0.009 0.000 0.863 79 T HN 0.569 nan 8.240 nan 0.000 0.422 80 I N -1.163 119.403 120.570 -0.006 0.000 4.313 80 I HA 0.623 4.793 4.170 0.000 0.000 0.257 80 I C 0.930 177.046 176.117 -0.001 0.000 0.884 80 I CA 0.336 61.635 61.300 -0.003 0.000 2.379 80 I CB -0.258 37.740 38.000 -0.003 0.000 1.529 80 I HN 0.321 nan 8.210 nan 0.000 0.486 81 A N 0.537 123.355 122.820 -0.003 0.000 5.534 81 A HA 0.480 4.800 4.320 0.000 0.000 0.112 81 A C -0.268 177.314 177.584 -0.002 0.000 1.126 81 A CA 0.818 52.856 52.037 0.001 0.000 1.849 81 A CB -0.106 18.898 19.000 0.007 0.000 2.644 81 A HN 0.489 nan 8.150 nan 0.000 1.204 82 S N -1.262 114.440 115.700 0.003 0.000 2.752 82 S HA 0.498 4.968 4.470 0.000 0.000 0.242 82 S C -0.211 174.393 174.600 0.008 0.000 0.914 82 S CA 0.953 59.153 58.200 0.000 0.000 1.427 82 S CB -0.093 63.106 63.200 -0.002 0.000 1.244 82 S HN 1.464 nan 8.310 nan 0.000 0.655 83 K N -0.351 120.059 120.400 0.016 0.000 7.890 83 K HA 0.378 4.698 4.320 0.000 0.000 1.037 83 K C -0.253 176.369 176.600 0.037 0.000 2.391 83 K CA 0.665 56.968 56.287 0.027 0.000 1.149 83 K CB -1.489 31.027 32.500 0.028 0.000 2.151 83 K HN 1.113 nan 8.250 nan 0.000 0.332 84 A N -0.957 121.896 122.820 0.055 0.000 4.642 84 A HA 0.957 5.277 4.320 0.000 0.000 0.248 84 A C -0.042 177.609 177.584 0.112 0.000 0.987 84 A CA 0.619 52.697 52.037 0.067 0.000 0.622 84 A CB 0.621 19.652 19.000 0.051 0.000 1.769 84 A HN 1.785 nan 8.150 nan 0.000 0.864 85 G N -1.804 107.060 108.800 0.106 0.000 2.356 85 G HA2 0.437 4.397 3.960 0.000 0.000 0.266 85 G HA3 0.437 4.397 3.960 0.000 0.000 0.266 85 G C -1.373 173.570 174.900 0.073 0.000 1.312 85 G CA 0.590 45.768 45.100 0.131 0.000 0.922 85 G HN 1.308 nan 8.290 nan 0.000 0.480 86 D N 1.230 121.645 120.400 0.024 0.000 2.713 86 D HA -0.130 4.510 4.640 0.000 0.000 0.231 86 D C 0.595 176.883 176.300 -0.020 0.000 1.173 86 D CA 1.756 55.744 54.000 -0.021 0.000 0.628 86 D CB -0.806 40.035 40.800 0.067 0.000 1.033 86 D HN 0.778 nan 8.370 nan 0.000 0.419 87 E N -1.367 118.811 120.200 -0.037 0.000 2.023 87 E HA -0.205 4.145 4.350 0.000 0.000 0.164 87 E C 1.319 177.916 176.600 -0.005 0.000 1.456 87 E CA 0.711 57.097 56.400 -0.023 0.000 0.617 87 E CB -1.186 28.493 29.700 -0.035 0.000 1.042 87 E HN 0.754 nan 8.360 nan 0.000 0.301 88 G N 0.452 109.257 108.800 0.008 0.000 2.905 88 G HA2 -0.262 3.698 3.960 0.000 0.000 0.199 88 G HA3 -0.262 3.698 3.960 0.000 0.000 0.199 88 G C 0.509 175.425 174.900 0.027 0.000 1.370 88 G CA 0.107 45.216 45.100 0.015 0.000 0.966 88 G HN 0.329 nan 8.290 nan 0.000 0.522 89 K N -0.081 120.339 120.400 0.033 0.000 3.018 89 K HA 0.659 4.979 4.320 0.000 0.000 0.341 89 K C -0.319 176.321 176.600 0.065 0.000 1.018 89 K CA -0.149 56.167 56.287 0.047 0.000 1.146 89 K CB -0.037 32.494 32.500 0.051 0.000 1.160 89 K HN 0.162 nan 8.250 nan 0.000 0.471 90 L N -0.314 120.959 121.223 0.084 0.000 2.333 90 L HA 0.358 4.698 4.340 0.000 0.000 0.263 90 L C -0.118 176.864 176.870 0.187 0.000 1.014 90 L CA 0.014 54.918 54.840 0.106 0.000 0.820 90 L CB 1.696 43.793 42.059 0.063 0.000 1.352 90 L HN 0.783 nan 8.230 nan 0.000 0.421 91 F N -0.888 119.063 119.950 0.002 0.000 2.440 91 F HA 0.483 5.010 4.527 0.000 0.000 0.341 91 F C 0.937 176.737 175.800 -0.000 0.000 0.812 91 F CA 0.251 58.252 58.000 0.001 0.000 1.031 91 F CB 0.166 39.167 39.000 0.001 0.000 0.993 91 F HN 0.467 nan 8.300 nan 0.000 0.667 92 G N 1.648 110.448 108.800 -0.000 0.000 2.539 92 G HA2 0.421 4.381 3.960 0.000 0.000 0.258 92 G HA3 0.421 4.381 3.960 0.000 0.000 0.258 92 G C -0.555 174.278 174.900 -0.112 0.000 1.202 92 G CA 0.321 45.363 45.100 -0.097 0.000 0.851 92 G HN 0.463 nan 8.290 nan 0.000 0.556 93 S N -0.170 115.459 115.700 -0.118 0.000 2.726 93 S HA 0.634 5.104 4.470 0.000 0.000 0.308 93 S C -0.236 174.335 174.600 -0.049 0.000 1.115 93 S CA -0.973 57.175 58.200 -0.086 0.000 0.965 93 S CB 1.614 64.751 63.200 -0.106 0.000 1.145 93 S HN 0.355 nan 8.310 nan 0.000 0.532 94 I N 2.495 123.042 120.570 -0.037 0.000 2.281 94 I HA 0.288 4.458 4.170 0.000 0.000 0.293 94 I C 1.427 177.532 176.117 -0.019 0.000 1.085 94 I CA 0.051 61.337 61.300 -0.023 0.000 1.257 94 I CB -0.418 37.573 38.000 -0.016 0.000 1.430 94 I HN 0.984 nan 8.210 nan 0.000 0.489 95 G N 3.977 112.766 108.800 -0.017 0.000 2.760 95 G HA2 -0.068 3.892 3.960 0.000 0.000 0.236 95 G HA3 -0.068 3.892 3.960 0.000 0.000 0.236 95 G C 0.899 175.796 174.900 -0.006 0.000 1.243 95 G CA -0.255 44.838 45.100 -0.012 0.000 0.850 95 G HN 0.629 nan 8.290 nan 0.000 0.595 96 T N -0.321 114.231 114.554 -0.002 0.000 3.320 96 T HA 0.026 4.376 4.350 0.000 0.000 0.262 96 T C 0.857 175.561 174.700 0.007 0.000 1.187 96 T CA 0.722 62.825 62.100 0.005 0.000 1.038 96 T CB -0.469 68.403 68.868 0.005 0.000 0.939 96 T HN 0.478 nan 8.240 nan 0.000 0.550 97 R N 0.658 121.158 120.500 -0.000 0.000 2.924 97 R HA 0.255 4.595 4.340 0.000 0.000 0.233 97 R C -1.025 175.266 176.300 -0.014 0.000 1.685 97 R CA -0.246 55.851 56.100 -0.005 0.000 1.462 97 R CB 0.496 30.793 30.300 -0.004 0.000 1.542 97 R HN -0.001 nan 8.270 nan 0.000 0.667 98 D N 0.367 120.756 120.400 -0.019 0.000 2.740 98 D HA 0.207 4.847 4.640 0.000 0.000 0.305 98 D C 0.488 176.767 176.300 -0.034 0.000 1.583 98 D CA 0.052 54.038 54.000 -0.023 0.000 0.790 98 D CB 0.663 41.454 40.800 -0.015 0.000 1.187 98 D HN 0.213 nan 8.370 nan 0.000 0.447 99 I N 0.272 120.809 120.570 -0.056 0.000 3.941 99 I HA 0.282 4.452 4.170 0.000 0.000 0.321 99 I C 2.038 178.089 176.117 -0.111 0.000 1.284 99 I CA 0.461 61.710 61.300 -0.085 0.000 1.226 99 I CB -0.129 37.800 38.000 -0.119 0.000 1.045 99 I HN 0.118 nan 8.210 nan 0.000 0.420 100 A N 1.746 124.508 122.820 -0.097 0.000 1.874 100 A HA -0.170 4.150 4.320 0.000 0.000 0.214 100 A C 1.880 179.429 177.584 -0.058 0.000 1.189 100 A CA 1.519 53.502 52.037 -0.090 0.000 0.615 100 A CB -0.544 18.411 19.000 -0.075 0.000 0.830 100 A HN 0.458 nan 8.150 nan 0.000 0.443 101 D N 1.298 121.673 120.400 -0.041 0.000 3.111 101 D HA -0.328 4.312 4.640 0.000 0.000 0.190 101 D C 1.648 177.933 176.300 -0.025 0.000 1.141 101 D CA 2.656 56.640 54.000 -0.027 0.000 0.888 101 D CB -1.133 39.656 40.800 -0.019 0.000 0.905 101 D HN 0.503 nan 8.370 nan 0.000 0.497 102 A N 0.590 123.393 122.820 -0.029 0.000 1.823 102 A HA 0.094 4.414 4.320 0.000 0.000 0.214 102 A C 2.016 179.583 177.584 -0.029 0.000 1.225 102 A CA 1.835 53.857 52.037 -0.024 0.000 0.604 102 A CB -0.855 18.133 19.000 -0.021 0.000 0.878 102 A HN 0.625 nan 8.150 nan 0.000 0.450 103 V N -1.320 118.569 119.914 -0.041 0.000 2.588 103 V HA 0.185 4.305 4.120 0.000 0.000 0.329 103 V C 0.900 176.965 176.094 -0.049 0.000 1.688 103 V CA 1.325 63.598 62.300 -0.045 0.000 1.686 103 V CB -1.384 30.402 31.823 -0.061 0.000 1.383 103 V HN 0.423 nan 8.190 nan 0.000 0.492 104 T N 0.878 115.410 114.554 -0.036 0.000 3.086 104 T HA 0.516 4.866 4.350 0.000 0.000 0.250 104 T C 1.224 175.910 174.700 -0.024 0.000 1.074 104 T CA 0.903 62.983 62.100 -0.033 0.000 0.988 104 T CB 0.146 68.998 68.868 -0.027 0.000 0.988 104 T HN 0.868 nan 8.240 nan 0.000 0.530 105 A N -0.760 122.048 122.820 -0.021 0.000 2.704 105 A HA 0.813 5.133 4.320 0.000 0.000 0.260 105 A C 1.523 179.100 177.584 -0.012 0.000 1.144 105 A CA 0.526 52.555 52.037 -0.014 0.000 0.985 105 A CB -0.214 18.779 19.000 -0.010 0.000 1.256 105 A HN 0.415 nan 8.150 nan 0.000 0.598 106 A N 0.630 123.441 122.820 -0.015 0.000 2.260 106 A HA 0.492 4.812 4.320 0.000 0.000 0.208 106 A C 1.802 179.383 177.584 -0.006 0.000 1.588 106 A CA 1.217 53.248 52.037 -0.010 0.000 0.600 106 A CB -1.409 17.584 19.000 -0.013 0.000 1.142 106 A HN 0.900 nan 8.150 nan 0.000 0.494 107 G N -1.237 107.560 108.800 -0.006 0.000 2.597 107 G HA2 0.355 4.315 3.960 0.000 0.000 0.194 107 G HA3 0.355 4.315 3.960 0.000 0.000 0.194 107 G C 0.111 175.011 174.900 -0.000 0.000 1.625 107 G CA 0.527 45.628 45.100 0.001 0.000 1.050 107 G HN 0.635 nan 8.290 nan 0.000 0.531 108 V N 0.541 120.456 119.914 0.003 0.000 2.607 108 V HA 0.254 4.374 4.120 0.000 0.000 0.289 108 V C 0.020 176.112 176.094 -0.003 0.000 1.053 108 V CA -0.448 61.853 62.300 0.002 0.000 0.996 108 V CB 1.425 33.252 31.823 0.006 0.000 0.995 108 V HN 0.604 nan 8.190 nan 0.000 0.476 109 E N 2.390 122.587 120.200 -0.004 0.000 2.289 109 E HA 0.486 4.836 4.350 0.000 0.000 0.278 109 E C -0.250 176.348 176.600 -0.004 0.000 1.032 109 E CA -0.219 56.176 56.400 -0.008 0.000 0.854 109 E CB 1.593 31.288 29.700 -0.007 0.000 1.046 109 E HN 0.633 nan 8.360 nan 0.000 0.409 110 V N -1.034 118.876 119.914 -0.006 0.000 3.069 110 V HA 0.951 5.071 4.120 0.000 0.000 0.312 110 V C -1.156 174.938 176.094 0.000 0.000 1.369 110 V CA -0.795 61.507 62.300 0.003 0.000 1.047 110 V CB 1.770 33.602 31.823 0.016 0.000 1.098 110 V HN 0.634 nan 8.190 nan 0.000 0.473 111 A N 0.978 123.804 122.820 0.010 0.000 2.503 111 A HA 0.680 5.000 4.320 0.000 0.000 0.275 111 A C -0.832 176.765 177.584 0.021 0.000 1.339 111 A CA -0.584 51.458 52.037 0.009 0.000 0.984 111 A CB 0.093 19.094 19.000 0.002 0.000 1.382 111 A HN 0.724 nan 8.150 nan 0.000 0.609 112 K N 0.262 120.688 120.400 0.042 0.000 2.527 112 K HA 0.573 4.893 4.320 0.000 0.000 0.260 112 K C -0.269 176.383 176.600 0.086 0.000 0.937 112 K CA -0.250 56.068 56.287 0.052 0.000 0.826 112 K CB 2.035 34.564 32.500 0.048 0.000 1.359 112 K HN 0.811 nan 8.250 nan 0.000 0.434 113 S N 0.148 115.888 115.700 0.066 0.000 2.912 113 S HA 0.191 4.661 4.470 0.000 0.000 0.184 113 S C -0.313 174.328 174.600 0.068 0.000 1.390 113 S CA -0.600 57.649 58.200 0.082 0.000 1.088 113 S CB -0.374 62.854 63.200 0.047 0.000 1.284 113 S HN 0.457 nan 8.310 nan 0.000 0.502 114 E N 2.495 122.744 120.200 0.082 0.000 2.323 114 E HA 0.094 4.444 4.350 0.000 0.000 0.313 114 E C 0.611 177.197 176.600 -0.024 0.000 1.236 114 E CA -0.384 56.003 56.400 -0.022 0.000 1.333 114 E CB -0.168 29.445 29.700 -0.146 0.000 1.138 114 E HN 0.738 nan 8.360 nan 0.000 0.492 115 V N -0.197 119.728 119.914 0.018 0.000 2.814 115 V HA -0.045 4.075 4.120 0.000 0.000 0.307 115 V C 1.078 177.171 176.094 -0.002 0.000 1.089 115 V CA 0.226 62.544 62.300 0.031 0.000 1.212 115 V CB 1.367 33.204 31.823 0.023 0.000 0.912 115 V HN 0.551 nan 8.190 nan 0.000 0.497 116 R N 2.901 123.412 120.500 0.019 0.000 2.310 116 R HA 0.439 4.779 4.340 0.000 0.000 0.199 116 R C 0.319 176.632 176.300 0.021 0.000 0.891 116 R CA -0.215 55.889 56.100 0.006 0.000 1.060 116 R CB 0.288 30.595 30.300 0.011 0.000 1.188 116 R HN 0.740 nan 8.270 nan 0.000 0.607 117 L N 4.070 125.311 121.223 0.029 0.000 2.321 117 L HA 0.436 4.776 4.340 0.000 0.000 0.272 117 L C -1.851 175.023 176.870 0.007 0.000 1.050 117 L CA -1.814 53.037 54.840 0.018 0.000 0.893 117 L CB 1.894 43.964 42.059 0.017 0.000 1.272 117 L HN 0.077 nan 8.230 nan 0.000 0.435 118 P HA 0.032 nan 4.420 nan 0.000 0.277 118 P C -0.415 176.882 177.300 -0.006 0.000 1.617 118 P CA 0.215 63.314 63.100 -0.002 0.000 0.829 118 P CB -0.067 31.632 31.700 -0.002 0.000 1.774 119 N N 0.081 118.775 118.700 -0.009 0.000 2.741 119 N HA 0.399 5.139 4.740 0.000 0.000 0.310 119 N C 1.171 176.668 175.510 -0.021 0.000 1.295 119 N CA -0.499 52.542 53.050 -0.014 0.000 0.893 119 N CB 0.393 38.871 38.487 -0.016 0.000 1.247 119 N HN -0.104 nan 8.380 nan 0.000 0.596 120 G N -0.313 108.473 108.800 -0.024 0.000 3.234 120 G HA2 0.177 4.137 3.960 0.000 0.000 0.221 120 G HA3 0.177 4.137 3.960 0.000 0.000 0.221 120 G C -0.265 174.610 174.900 -0.040 0.000 1.229 120 G CA 0.327 45.408 45.100 -0.032 0.000 0.909 120 G HN 1.053 nan 8.290 nan 0.000 0.510 121 V N -2.123 117.766 119.914 -0.042 0.000 4.591 121 V HA -0.249 3.871 4.120 0.000 0.000 0.449 121 V C 0.317 176.368 176.094 -0.071 0.000 0.685 121 V CA -0.893 61.372 62.300 -0.057 0.000 1.751 121 V CB -1.943 29.850 31.823 -0.051 0.000 2.089 121 V HN 0.164 nan 8.190 nan 0.000 0.491 122 L N 4.981 126.149 121.223 -0.092 0.000 2.628 122 L HA 0.132 4.472 4.340 0.000 0.000 0.292 122 L C 1.481 178.304 176.870 -0.077 0.000 1.250 122 L CA 1.260 56.048 54.840 -0.087 0.000 0.892 122 L CB -0.116 41.873 42.059 -0.116 0.000 1.138 122 L HN 0.749 nan 8.230 nan 0.000 0.502 123 R N 2.583 123.065 120.500 -0.030 0.000 2.471 123 R HA 0.391 4.731 4.340 0.000 0.000 0.292 123 R C -0.111 176.204 176.300 0.025 0.000 1.192 123 R CA -0.123 55.976 56.100 -0.001 0.000 1.257 123 R CB 0.438 30.746 30.300 0.014 0.000 1.130 123 R HN 0.875 nan 8.270 nan 0.000 0.558 124 T N -3.832 110.748 114.554 0.043 0.000 2.570 124 T HA 0.108 4.458 4.350 0.000 0.000 0.239 124 T C 1.415 176.174 174.700 0.099 0.000 0.829 124 T CA 0.053 62.198 62.100 0.075 0.000 1.264 124 T CB 0.515 69.441 68.868 0.096 0.000 1.546 124 T HN 0.151 nan 8.240 nan 0.000 0.465 125 T N 0.181 114.802 114.554 0.111 0.000 2.527 125 T HA -0.035 4.315 4.350 0.000 0.000 0.258 125 T C 1.570 176.322 174.700 0.088 0.000 1.175 125 T CA 4.117 66.265 62.100 0.080 0.000 1.168 125 T CB -1.387 67.507 68.868 0.044 0.000 0.860 125 T HN 1.684 nan 8.240 nan 0.000 0.429 126 G N 0.877 109.768 108.800 0.151 0.000 4.083 126 G HA2 -0.049 3.911 3.960 0.000 0.000 0.179 126 G HA3 -0.049 3.911 3.960 0.000 0.000 0.179 126 G C -0.213 174.803 174.900 0.193 0.000 2.061 126 G CA 0.255 45.440 45.100 0.141 0.000 1.122 126 G HN 0.924 nan 8.290 nan 0.000 0.350 127 E N 1.466 121.705 120.200 0.066 0.000 2.351 127 E HA 0.505 4.855 4.350 0.000 0.000 0.266 127 E C -0.609 175.931 176.600 -0.100 0.000 1.031 127 E CA 0.118 56.525 56.400 0.012 0.000 0.911 127 E CB 0.426 30.103 29.700 -0.038 0.000 0.986 127 E HN 0.619 nan 8.360 nan 0.000 0.446 128 H N 1.641 120.715 119.070 0.006 0.000 2.961 128 H HA 0.306 4.862 4.556 0.000 0.000 0.371 128 H C -1.120 174.216 175.328 0.014 0.000 1.190 128 H CA -0.861 55.193 56.048 0.010 0.000 1.138 128 H CB 1.988 31.757 29.762 0.013 0.000 1.816 128 H HN 0.563 nan 8.280 nan 0.000 0.551 129 E N 2.289 122.567 120.200 0.130 0.000 2.675 129 E HA 0.207 4.557 4.350 0.000 0.000 0.236 129 E C 0.141 176.794 176.600 0.087 0.000 1.059 129 E CA -0.229 56.221 56.400 0.083 0.000 0.775 129 E CB 1.435 31.156 29.700 0.035 0.000 1.356 129 E HN 0.405 nan 8.360 nan 0.000 0.403 130 V N -0.157 119.822 119.914 0.109 0.000 2.523 130 V HA 0.185 4.305 4.120 0.000 0.000 0.226 130 V C 1.232 177.400 176.094 0.125 0.000 1.107 130 V CA 1.486 63.847 62.300 0.101 0.000 1.121 130 V CB -0.216 31.672 31.823 0.107 0.000 0.753 130 V HN 0.586 nan 8.190 nan 0.000 0.497 131 S N -1.640 114.182 115.700 0.204 0.000 5.361 131 S HA 0.197 4.667 4.470 0.000 0.000 0.140 131 S C 0.181 175.002 174.600 0.368 0.000 1.100 131 S CA 0.390 58.784 58.200 0.324 0.000 1.373 131 S CB -0.094 63.402 63.200 0.493 0.000 1.803 131 S HN 1.633 nan 8.310 nan 0.000 0.495 132 F N 1.783 121.802 119.950 0.115 0.000 2.183 132 F HA -0.046 4.481 4.527 0.000 0.000 0.318 132 F C -0.598 175.217 175.800 0.024 0.000 1.197 132 F CA 0.486 58.519 58.000 0.056 0.000 0.913 132 F CB -0.039 38.983 39.000 0.038 0.000 4.134 132 F HN 0.639 nan 8.300 nan 0.000 0.138 133 Q N 3.672 122.599 119.800 -1.455 0.000 2.369 133 Q HA 0.494 4.834 4.340 0.000 0.000 0.247 133 Q C 0.290 175.840 176.000 -0.750 0.000 1.083 133 Q CA 0.307 55.531 55.803 -0.964 0.000 0.905 133 Q CB 0.688 28.952 28.738 -0.791 0.000 1.305 133 Q HN 1.005 nan 8.270 nan 0.000 0.465 134 V N 0.646 120.383 119.914 -0.295 0.000 3.263 134 V HA 0.437 4.557 4.120 0.000 0.000 0.248 134 V C 0.415 176.376 176.094 -0.223 0.000 1.145 134 V CA 0.559 62.789 62.300 -0.117 0.000 1.107 134 V CB -0.444 31.406 31.823 0.045 0.000 0.797 134 V HN 0.814 nan 8.190 nan 0.000 0.467 135 H N -0.805 118.151 119.070 -0.189 0.000 2.838 135 H HA 0.344 4.900 4.556 -0.000 0.000 0.269 135 H C 0.388 175.590 175.328 -0.210 0.000 1.463 135 H CA 0.007 55.956 56.048 -0.165 0.000 1.141 135 H CB 1.064 30.756 29.762 -0.117 0.000 1.821 135 H HN 0.009 nan 8.280 nan 0.000 0.544 136 S N -0.173 115.565 115.700 0.063 0.000 2.786 136 S HA 0.013 4.483 4.470 0.000 0.000 0.223 136 S C 0.869 175.404 174.600 -0.108 0.000 0.956 136 S CA 1.278 59.449 58.200 -0.049 0.000 0.961 136 S CB 0.177 63.364 63.200 -0.021 0.000 0.784 136 S HN 0.601 nan 8.310 nan 0.000 0.519 137 E N 0.783 120.883 120.200 -0.166 0.000 3.269 137 E HA 0.102 4.452 4.350 0.000 0.000 0.272 137 E C 0.486 176.853 176.600 -0.388 0.000 1.191 137 E CA 0.568 56.851 56.400 -0.194 0.000 1.940 137 E CB -0.294 29.348 29.700 -0.098 0.000 2.232 137 E HN 0.300 nan 8.360 nan 0.000 0.979 138 V N -0.417 119.331 119.914 -0.277 0.000 3.751 138 V HA 0.542 4.662 4.120 0.000 0.000 0.279 138 V C 0.373 176.125 176.094 -0.570 0.000 1.010 138 V CA -0.179 61.997 62.300 -0.207 0.000 1.015 138 V CB 0.055 31.880 31.823 0.003 0.000 1.240 138 V HN 0.219 nan 8.190 nan 0.000 0.438 139 F N -1.227 118.758 119.950 0.058 0.000 3.338 139 F HA 0.962 5.489 4.527 0.000 0.000 0.332 139 F C 0.223 176.072 175.800 0.082 0.000 1.290 139 F CA -0.220 57.820 58.000 0.065 0.000 1.000 139 F CB 0.784 39.816 39.000 0.053 0.000 1.576 139 F HN 0.962 nan 8.300 nan 0.000 0.514 140 A N 0.289 123.305 122.820 0.327 0.000 2.583 140 A HA 0.667 4.987 4.320 0.000 0.000 0.292 140 A C -2.042 175.634 177.584 0.154 0.000 1.045 140 A CA -0.962 51.194 52.037 0.198 0.000 0.672 140 A CB 1.748 20.857 19.000 0.182 0.000 1.283 140 A HN 0.714 nan 8.150 nan 0.000 0.419 141 K N 0.093 120.552 120.400 0.098 0.000 2.541 141 K HA 0.769 5.089 4.320 0.000 0.000 0.250 141 K C -0.667 175.959 176.600 0.043 0.000 0.950 141 K CA -0.519 55.808 56.287 0.067 0.000 0.805 141 K CB 1.892 34.420 32.500 0.047 0.000 1.166 141 K HN 1.710 nan 8.250 nan 0.000 0.430 142 V N -0.587 119.348 119.914 0.035 0.000 3.112 142 V HA 0.717 4.837 4.120 0.000 0.000 0.310 142 V C -0.706 175.398 176.094 0.016 0.000 1.364 142 V CA -0.935 61.376 62.300 0.018 0.000 1.058 142 V CB 1.084 32.909 31.823 0.004 0.000 1.079 142 V HN 0.887 nan 8.190 nan 0.000 0.463 143 I N -1.412 119.163 120.570 0.008 0.000 3.595 143 I HA 0.972 5.142 4.170 0.000 0.000 0.289 143 I C -0.735 175.387 176.117 0.010 0.000 1.145 143 I CA -1.377 59.929 61.300 0.010 0.000 1.071 143 I CB 1.900 39.900 38.000 -0.001 0.000 1.364 143 I HN 0.464 nan 8.210 nan 0.000 0.486 144 V N 2.110 122.033 119.914 0.015 0.000 2.532 144 V HA 0.437 4.557 4.120 0.000 0.000 0.294 144 V C -1.141 174.962 176.094 0.015 0.000 1.036 144 V CA -0.379 61.931 62.300 0.016 0.000 0.876 144 V CB 1.148 32.989 31.823 0.030 0.000 1.012 144 V HN 0.862 nan 8.190 nan 0.000 0.432 145 N N 4.049 122.753 118.700 0.007 0.000 2.426 145 N HA 0.554 5.294 4.740 0.000 0.000 0.275 145 N C -0.127 175.389 175.510 0.009 0.000 1.019 145 N CA -0.405 52.649 53.050 0.007 0.000 0.941 145 N CB 1.909 40.397 38.487 0.002 0.000 1.123 145 N HN 0.577 nan 8.380 nan 0.000 0.486 146 V N 1.311 121.233 119.914 0.013 0.000 3.697 146 V HA 0.514 4.634 4.120 0.000 0.000 0.285 146 V C 0.014 176.115 176.094 0.011 0.000 1.041 146 V CA -0.506 61.803 62.300 0.015 0.000 1.045 146 V CB 0.448 32.283 31.823 0.020 0.000 1.227 146 V HN 0.340 nan 8.190 nan 0.000 0.448 147 V N 0.794 120.715 119.914 0.012 0.000 2.483 147 V HA 0.704 4.824 4.120 0.000 0.000 0.297 147 V C 0.347 176.447 176.094 0.010 0.000 1.027 147 V CA 0.020 62.325 62.300 0.009 0.000 0.855 147 V CB 1.258 33.087 31.823 0.008 0.000 0.995 147 V HN 1.277 nan 8.190 nan 0.000 0.424 148 A N 4.951 127.775 122.820 0.007 0.000 2.910 148 A HA 0.769 5.089 4.320 0.000 0.000 0.316 148 A C 0.041 177.628 177.584 0.005 0.000 1.493 148 A CA -0.189 51.852 52.037 0.006 0.000 1.150 148 A CB -0.302 18.701 19.000 0.005 0.000 1.159 148 A HN 1.018 nan 8.150 nan 0.000 0.526 149 E N 0.000 120.203 120.200 0.006 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.403 56.400 0.004 0.000 0.976 149 E CB 0.000 29.702 29.700 0.004 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440