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 1vs8_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 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 Q N 1.235 121.020 119.800 -0.024 0.000 2.418 2 Q HA 0.820 5.160 4.340 -0.000 0.000 0.282 2 Q C -1.424 174.532 176.000 -0.073 0.000 1.044 2 Q CA -0.707 55.080 55.803 -0.028 0.000 0.813 2 Q CB 2.929 31.659 28.738 -0.014 0.000 1.428 2 Q HN 1.438 nan 8.270 nan 0.000 0.402 3 V N -1.165 118.712 119.914 -0.062 0.000 3.178 3 V HA 0.647 4.767 4.120 -0.000 0.000 0.302 3 V C 0.395 176.451 176.094 -0.063 0.000 1.262 3 V CA -1.162 61.079 62.300 -0.099 0.000 1.030 3 V CB 1.525 33.266 31.823 -0.136 0.000 1.074 3 V HN 0.927 nan 8.190 nan 0.000 0.438 4 I N 0.893 121.409 120.570 -0.089 0.000 3.363 4 I HA 0.451 4.621 4.170 -0.000 0.000 0.234 4 I C -0.494 175.552 176.117 -0.118 0.000 1.263 4 I CA 0.144 61.383 61.300 -0.102 0.000 0.921 4 I CB -0.035 37.809 38.000 -0.259 0.000 1.614 4 I HN 0.619 nan 8.210 nan 0.000 0.879 5 L N -0.181 120.953 121.223 -0.149 0.000 2.194 5 L HA 0.511 4.851 4.340 -0.000 0.000 0.248 5 L C 0.548 177.320 176.870 -0.163 0.000 1.071 5 L CA -0.498 54.277 54.840 -0.109 0.000 0.901 5 L CB 1.791 43.831 42.059 -0.032 0.000 1.497 5 L HN 0.706 nan 8.230 nan 0.000 0.442 6 L N -1.134 120.031 121.223 -0.097 0.000 4.194 6 L HA 0.180 4.520 4.340 -0.000 0.000 0.409 6 L C -0.707 176.138 176.870 -0.041 0.000 1.084 6 L CA 0.159 54.949 54.840 -0.084 0.000 1.510 6 L CB 1.382 43.380 42.059 -0.102 0.000 1.780 6 L HN 0.554 nan 8.230 nan 0.000 0.634 7 D N -0.911 119.468 120.400 -0.036 0.000 3.561 7 D HA 0.384 5.024 4.640 -0.000 0.000 0.302 7 D C -1.174 175.122 176.300 -0.007 0.000 1.417 7 D CA -0.423 53.564 54.000 -0.022 0.000 0.994 7 D CB 1.251 42.027 40.800 -0.040 0.000 1.358 7 D HN -0.306 nan 8.370 nan 0.000 0.626 8 K N 0.770 121.167 120.400 -0.004 0.000 2.378 8 K HA 0.733 5.053 4.320 -0.000 0.000 0.252 8 K C -1.755 174.851 176.600 0.010 0.000 0.931 8 K CA -0.782 55.510 56.287 0.008 0.000 0.794 8 K CB 1.682 34.190 32.500 0.013 0.000 1.181 8 K HN 0.312 nan 8.250 nan 0.000 0.425 9 V N 0.545 120.471 119.914 0.020 0.000 2.808 9 V HA 0.755 4.875 4.120 -0.000 0.000 0.308 9 V C -0.182 175.937 176.094 0.042 0.000 1.099 9 V CA -1.191 61.131 62.300 0.036 0.000 0.920 9 V CB 1.472 33.320 31.823 0.042 0.000 1.014 9 V HN 0.904 nan 8.190 nan 0.000 0.425 10 A N 4.786 127.636 122.820 0.050 0.000 2.504 10 A HA 0.402 4.722 4.320 -0.000 0.000 0.280 10 A C 0.782 178.390 177.584 0.040 0.000 1.125 10 A CA 1.507 53.569 52.037 0.042 0.000 0.873 10 A CB -1.552 17.475 19.000 0.045 0.000 0.997 10 A HN 2.245 nan 8.150 nan 0.000 0.542 11 N N 0.592 119.311 118.700 0.032 0.000 4.959 11 N HA -0.155 4.585 4.740 -0.000 0.000 0.217 11 N C -1.045 174.481 175.510 0.027 0.000 1.138 11 N CA -0.407 52.660 53.050 0.029 0.000 0.659 11 N CB -0.403 38.104 38.487 0.033 0.000 1.691 11 N HN 0.701 nan 8.380 nan 0.000 0.424 12 L N 0.926 122.163 121.223 0.025 0.000 2.617 12 L HA 0.425 4.765 4.340 -0.000 0.000 0.282 12 L C 0.975 177.860 176.870 0.025 0.000 1.174 12 L CA 0.949 55.804 54.840 0.024 0.000 1.016 12 L CB -0.667 41.406 42.059 0.022 0.000 1.337 12 L HN 0.729 nan 8.230 nan 0.000 0.460 13 G N 2.289 111.104 108.800 0.025 0.000 4.921 13 G HA2 0.123 4.083 3.960 -0.000 0.000 0.248 13 G HA3 0.123 4.083 3.960 -0.000 0.000 0.248 13 G C -0.030 174.884 174.900 0.022 0.000 1.026 13 G CA -0.239 44.875 45.100 0.023 0.000 0.825 13 G HN 0.543 nan 8.290 nan 0.000 0.538 14 S N 0.309 116.026 115.700 0.029 0.000 2.573 14 S HA 0.177 4.647 4.470 -0.000 0.000 0.277 14 S C 0.429 175.055 174.600 0.043 0.000 1.346 14 S CA -0.449 57.771 58.200 0.033 0.000 1.034 14 S CB 1.248 64.470 63.200 0.036 0.000 0.879 14 S HN 0.466 nan 8.310 nan 0.000 0.528 15 L N 3.089 124.340 121.223 0.047 0.000 2.700 15 L HA 0.336 4.676 4.340 -0.000 0.000 0.272 15 L C 0.975 177.922 176.870 0.129 0.000 1.176 15 L CA 1.357 56.237 54.840 0.066 0.000 0.961 15 L CB -1.328 40.771 42.059 0.066 0.000 1.249 15 L HN 0.913 nan 8.230 nan 0.000 0.487 16 G N 3.100 111.998 108.800 0.162 0.000 2.520 16 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.264 16 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.264 16 G C -0.563 174.468 174.900 0.220 0.000 1.140 16 G CA -0.021 45.296 45.100 0.362 0.000 1.012 16 G HN 0.782 nan 8.290 nan 0.000 0.511 17 D N -0.357 120.119 120.400 0.127 0.000 2.964 17 D HA 0.530 5.170 4.640 -0.000 0.000 0.234 17 D C 0.152 176.484 176.300 0.054 0.000 1.223 17 D CA -0.472 53.578 54.000 0.084 0.000 0.889 17 D CB 1.053 41.885 40.800 0.054 0.000 1.609 17 D HN 0.478 nan 8.370 nan 0.000 0.523 18 Q N 0.688 120.518 119.800 0.051 0.000 2.607 18 Q HA 0.692 5.032 4.340 -0.000 0.000 0.247 18 Q C -1.205 174.804 176.000 0.014 0.000 1.033 18 Q CA -0.797 55.020 55.803 0.023 0.000 0.769 18 Q CB 1.603 30.358 28.738 0.028 0.000 1.169 18 Q HN 0.204 nan 8.270 nan 0.000 0.508 19 V N 2.438 122.359 119.914 0.012 0.000 3.174 19 V HA 0.345 4.465 4.120 -0.000 0.000 0.280 19 V C -1.430 174.673 176.094 0.016 0.000 1.554 19 V CA -0.393 61.915 62.300 0.012 0.000 1.016 19 V CB 2.191 34.024 31.823 0.016 0.000 1.197 19 V HN 0.933 nan 8.190 nan 0.000 0.453 20 N N 1.824 120.534 118.700 0.017 0.000 2.667 20 N HA -0.166 4.574 4.740 -0.000 0.000 0.263 20 N C -0.816 174.712 175.510 0.029 0.000 1.038 20 N CA 1.428 54.492 53.050 0.022 0.000 0.749 20 N CB -0.655 37.845 38.487 0.022 0.000 0.892 20 N HN 1.735 nan 8.380 nan 0.000 0.546 21 V N -1.768 118.166 119.914 0.033 0.000 3.177 21 V HA 0.821 4.941 4.120 -0.000 0.000 0.319 21 V C 0.218 176.348 176.094 0.060 0.000 1.125 21 V CA -0.901 61.429 62.300 0.050 0.000 1.029 21 V CB 2.017 33.871 31.823 0.052 0.000 1.119 21 V HN 0.159 nan 8.190 nan 0.000 0.452 22 K N 1.102 121.550 120.400 0.080 0.000 2.166 22 K HA 0.778 5.098 4.320 -0.000 0.000 0.245 22 K C 0.171 176.830 176.600 0.098 0.000 0.967 22 K CA -0.093 56.238 56.287 0.074 0.000 0.863 22 K CB 1.635 34.171 32.500 0.060 0.000 1.107 22 K HN 1.212 nan 8.250 nan 0.000 0.436 23 A N 0.124 122.989 122.820 0.075 0.000 2.536 23 A HA 0.344 4.664 4.320 -0.000 0.000 0.234 23 A C 0.993 178.619 177.584 0.070 0.000 1.076 23 A CA 0.959 53.045 52.037 0.080 0.000 0.769 23 A CB -0.905 18.123 19.000 0.047 0.000 1.020 23 A HN 0.959 nan 8.150 nan 0.000 0.508 24 G N 0.488 109.319 108.800 0.051 0.000 2.371 24 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.299 24 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.299 24 G C 0.105 174.935 174.900 -0.117 0.000 1.014 24 G CA 0.576 45.623 45.100 -0.088 0.000 1.097 24 G HN 2.143 nan 8.290 nan 0.000 0.512 25 Y N -2.370 117.942 120.300 0.020 0.000 2.702 25 Y HA 0.180 4.730 4.550 -0.000 0.000 0.415 25 Y C 1.530 177.450 175.900 0.033 0.000 1.395 25 Y CA 0.005 58.119 58.100 0.024 0.000 1.862 25 Y CB -1.182 37.285 38.460 0.012 0.000 1.262 25 Y HN 1.872 nan 8.280 nan 0.000 0.458 26 A N 2.614 125.484 122.820 0.084 0.000 5.078 26 A HA -0.513 3.807 4.320 -0.000 0.000 0.342 26 A C 1.707 179.276 177.584 -0.025 0.000 1.749 26 A CA 2.930 55.015 52.037 0.080 0.000 0.700 26 A CB -1.739 17.329 19.000 0.113 0.000 1.446 26 A HN 1.358 nan 8.150 nan 0.000 0.395 27 R N -0.691 119.775 120.500 -0.057 0.000 3.932 27 R HA -0.275 4.065 4.340 -0.000 0.000 0.318 27 R C 0.396 176.675 176.300 -0.034 0.000 1.219 27 R CA 1.817 57.858 56.100 -0.098 0.000 0.889 27 R CB -1.600 28.558 30.300 -0.236 0.000 1.309 27 R HN 0.947 nan 8.270 nan 0.000 0.537 28 N N -2.962 115.757 118.700 0.031 0.000 1.862 28 N HA 0.047 4.787 4.740 -0.000 0.000 0.235 28 N C -0.060 175.572 175.510 0.203 0.000 1.398 28 N CA 0.636 53.729 53.050 0.072 0.000 0.779 28 N CB 0.297 38.807 38.487 0.039 0.000 1.086 28 N HN 0.121 nan 8.380 nan 0.000 0.490 29 F N 1.223 121.161 119.950 -0.019 0.000 1.942 29 F HA 0.293 4.820 4.527 -0.000 0.000 0.221 29 F C 0.037 175.837 175.800 0.000 0.000 1.275 29 F CA -0.249 57.746 58.000 -0.008 0.000 1.240 29 F CB -0.730 38.267 39.000 -0.005 0.000 2.001 29 F HN -0.190 nan 8.300 nan 0.000 0.120 30 L N 0.704 121.857 121.223 -0.115 0.000 3.097 30 L HA 0.247 4.587 4.340 -0.000 0.000 0.268 30 L C -0.318 176.502 176.870 -0.084 0.000 1.180 30 L CA 0.546 55.257 54.840 -0.214 0.000 0.996 30 L CB -0.887 41.141 42.059 -0.051 0.000 1.306 30 L HN 0.187 nan 8.230 nan 0.000 0.413 31 V N -2.423 117.452 119.914 -0.064 0.000 3.570 31 V HA 0.161 4.281 4.120 -0.000 0.000 0.193 31 V C -0.903 175.169 176.094 -0.037 0.000 1.386 31 V CA 0.393 62.683 62.300 -0.017 0.000 1.285 31 V CB 0.022 31.879 31.823 0.056 0.000 1.237 31 V HN 0.247 nan 8.190 nan 0.000 0.553 32 P HA -0.034 nan 4.420 nan 0.000 0.213 32 P C 0.215 177.485 177.300 -0.050 0.000 1.169 32 P CA 1.110 64.194 63.100 -0.028 0.000 0.885 32 P CB 0.111 31.807 31.700 -0.007 0.000 0.779 33 Q N 0.206 119.961 119.800 -0.075 0.000 2.349 33 Q HA 0.456 4.796 4.340 -0.000 0.000 0.254 33 Q C 0.732 176.626 176.000 -0.177 0.000 0.980 33 Q CA -0.039 55.705 55.803 -0.099 0.000 0.924 33 Q CB 0.726 29.423 28.738 -0.070 0.000 1.209 33 Q HN 0.183 nan 8.270 nan 0.000 0.445 34 G N 3.038 111.762 108.800 -0.128 0.000 2.496 34 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.243 34 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.243 34 G C -0.646 174.178 174.900 -0.127 0.000 1.176 34 G CA -0.266 44.752 45.100 -0.138 0.000 0.940 34 G HN 0.749 nan 8.290 nan 0.000 0.573 35 K N 0.605 120.921 120.400 -0.140 0.000 2.524 35 K HA 0.556 4.876 4.320 -0.000 0.000 0.279 35 K C 0.421 176.958 176.600 -0.106 0.000 0.993 35 K CA 0.769 56.987 56.287 -0.116 0.000 1.030 35 K CB 0.826 33.258 32.500 -0.112 0.000 0.891 35 K HN 1.733 nan 8.250 nan 0.000 0.488 36 A N 2.829 125.594 122.820 -0.090 0.000 2.468 36 A HA 0.666 4.986 4.320 -0.000 0.000 0.270 36 A C 0.244 177.787 177.584 -0.068 0.000 1.217 36 A CA -0.666 51.334 52.037 -0.062 0.000 0.908 36 A CB 1.612 20.579 19.000 -0.054 0.000 1.423 36 A HN 0.549 nan 8.150 nan 0.000 0.459 37 V N -1.755 118.139 119.914 -0.034 0.000 4.060 37 V HA 0.178 4.298 4.120 -0.000 0.000 0.170 37 V C -2.089 173.964 176.094 -0.067 0.000 1.358 37 V CA 0.494 62.755 62.300 -0.064 0.000 1.213 37 V CB -0.665 31.138 31.823 -0.032 0.000 1.269 37 V HN 0.670 nan 8.190 nan 0.000 0.591 38 P HA -0.247 nan 4.420 nan 0.000 0.019 38 P C 0.676 177.948 177.300 -0.046 0.000 0.490 38 P CA 1.386 64.489 63.100 0.006 0.000 1.034 38 P CB -0.783 30.936 31.700 0.032 0.000 1.891 39 A N 2.351 125.110 122.820 -0.101 0.000 1.834 39 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 39 A C 1.439 179.008 177.584 -0.026 0.000 1.203 39 A CA 2.503 54.495 52.037 -0.075 0.000 0.621 39 A CB -1.363 17.570 19.000 -0.112 0.000 0.841 39 A HN 0.648 nan 8.150 nan 0.000 0.446 40 T N -2.089 112.447 114.554 -0.031 0.000 0.541 40 T HA -0.312 4.038 4.350 -0.000 0.000 0.774 40 T C 0.603 175.310 174.700 0.012 0.000 0.992 40 T CA 2.290 64.389 62.100 -0.002 0.000 4.077 40 T CB -1.164 67.712 68.868 0.013 0.000 2.303 40 T HN 1.138 nan 8.240 nan 0.000 0.398 41 K N 0.522 120.935 120.400 0.022 0.000 2.334 41 K HA 0.326 4.646 4.320 -0.000 0.000 0.195 41 K C 2.358 178.986 176.600 0.048 0.000 1.045 41 K CA 0.317 56.622 56.287 0.030 0.000 1.004 41 K CB 0.027 32.542 32.500 0.025 0.000 0.837 41 K HN 0.551 nan 8.250 nan 0.000 0.510 42 K N 1.363 121.795 120.400 0.053 0.000 2.128 42 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 42 K C 1.495 178.161 176.600 0.109 0.000 1.050 42 K CA 0.536 56.869 56.287 0.077 0.000 0.966 42 K CB 0.019 32.555 32.500 0.060 0.000 0.759 42 K HN 0.092 nan 8.250 nan 0.000 0.454 43 N N 1.840 120.591 118.700 0.085 0.000 2.149 43 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 43 N C 1.977 177.598 175.510 0.186 0.000 1.019 43 N CA 1.817 54.930 53.050 0.105 0.000 0.857 43 N CB -0.178 38.333 38.487 0.040 0.000 0.997 43 N HN 0.440 nan 8.380 nan 0.000 0.426 44 I N -0.893 119.770 120.570 0.155 0.000 2.876 44 I HA 0.018 4.188 4.170 -0.000 0.000 0.264 44 I C 2.054 178.261 176.117 0.150 0.000 1.204 44 I CA 0.770 62.185 61.300 0.192 0.000 1.485 44 I CB -0.359 37.717 38.000 0.125 0.000 1.103 44 I HN -0.123 nan 8.210 nan 0.000 0.446 45 E N 1.261 121.539 120.200 0.130 0.000 2.331 45 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 45 E C 1.677 178.341 176.600 0.105 0.000 1.008 45 E CA 1.528 57.985 56.400 0.095 0.000 0.843 45 E CB -0.095 29.665 29.700 0.100 0.000 0.761 45 E HN 0.651 nan 8.360 nan 0.000 0.507 46 F N -1.893 118.092 119.950 0.058 0.000 2.549 46 F HA 0.124 4.651 4.527 -0.000 0.000 0.275 46 F C 1.460 177.298 175.800 0.064 0.000 0.990 46 F CA -0.020 58.011 58.000 0.051 0.000 1.274 46 F CB -0.204 38.832 39.000 0.060 0.000 1.064 46 F HN 0.073 nan 8.300 nan 0.000 0.715 47 F N 1.847 121.949 119.950 0.253 0.000 2.069 47 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 47 F C 2.297 178.136 175.800 0.065 0.000 1.113 47 F CA 2.069 60.159 58.000 0.151 0.000 1.214 47 F CB -0.693 38.362 39.000 0.092 0.000 0.978 47 F HN -0.016 nan 8.300 nan 0.000 0.474 48 E N 0.729 120.839 120.200 -0.149 0.000 2.396 48 E HA -0.138 4.212 4.350 -0.000 0.000 0.200 48 E C 1.859 178.295 176.600 -0.273 0.000 1.023 48 E CA 0.954 57.189 56.400 -0.276 0.000 0.857 48 E CB -0.574 29.103 29.700 -0.037 0.000 0.775 48 E HN 0.474 nan 8.360 nan 0.000 0.525 49 A N 0.509 123.184 122.820 -0.241 0.000 2.067 49 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 49 A C 2.051 179.491 177.584 -0.239 0.000 1.156 49 A CA 1.082 52.975 52.037 -0.240 0.000 0.683 49 A CB -0.400 18.404 19.000 -0.328 0.000 0.808 49 A HN 0.365 nan 8.150 nan 0.000 0.455 50 R N -0.003 120.321 120.500 -0.292 0.000 2.075 50 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 50 R C 2.190 178.357 176.300 -0.221 0.000 1.126 50 R CA 1.457 57.415 56.100 -0.237 0.000 0.963 50 R CB -0.552 29.586 30.300 -0.271 0.000 0.858 50 R HN 0.427 nan 8.270 nan 0.000 0.435 51 R N 0.803 121.129 120.500 -0.289 0.000 2.096 51 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 51 R C 2.352 178.576 176.300 -0.127 0.000 1.134 51 R CA 1.999 57.984 56.100 -0.191 0.000 0.917 51 R CB -0.681 29.504 30.300 -0.191 0.000 0.832 51 R HN 0.377 nan 8.270 nan 0.000 0.430 52 A N 1.128 123.872 122.820 -0.126 0.000 1.948 52 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 52 A C 2.091 179.623 177.584 -0.086 0.000 1.177 52 A CA 1.867 53.847 52.037 -0.094 0.000 0.636 52 A CB -0.659 18.285 19.000 -0.093 0.000 0.815 52 A HN 0.661 nan 8.150 nan 0.000 0.449 53 E N 0.094 120.232 120.200 -0.102 0.000 2.112 53 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 53 E C 1.972 178.532 176.600 -0.066 0.000 0.979 53 E CA 0.760 57.108 56.400 -0.085 0.000 0.814 53 E CB -0.252 29.388 29.700 -0.100 0.000 0.762 53 E HN 0.631 nan 8.360 nan 0.000 0.460 54 L N 1.083 122.265 121.223 -0.069 0.000 2.083 54 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 54 L C 2.776 179.621 176.870 -0.040 0.000 1.083 54 L CA 1.429 56.240 54.840 -0.049 0.000 0.752 54 L CB -0.454 41.577 42.059 -0.048 0.000 0.899 54 L HN 0.239 nan 8.230 nan 0.000 0.433 55 E N 0.229 120.402 120.200 -0.044 0.000 2.147 55 E HA -0.306 4.044 4.350 -0.000 0.000 0.199 55 E C 2.108 178.687 176.600 -0.034 0.000 1.005 55 E CA 1.448 57.827 56.400 -0.035 0.000 0.810 55 E CB 0.054 29.732 29.700 -0.036 0.000 0.736 55 E HN 0.528 nan 8.360 nan 0.000 0.460 56 A N 1.299 124.096 122.820 -0.038 0.000 1.854 56 A HA -0.189 4.131 4.320 -0.000 0.000 0.214 56 A C 1.984 179.546 177.584 -0.036 0.000 1.192 56 A CA 1.699 53.714 52.037 -0.037 0.000 0.611 56 A CB -0.346 18.631 19.000 -0.038 0.000 0.832 56 A HN 0.168 nan 8.150 nan 0.000 0.442 57 K N -0.061 120.319 120.400 -0.034 0.000 2.044 57 K HA -0.108 4.212 4.320 -0.000 0.000 0.210 57 K C 1.723 178.302 176.600 -0.034 0.000 1.049 57 K CA 1.454 57.723 56.287 -0.030 0.000 0.927 57 K CB -0.416 32.069 32.500 -0.024 0.000 0.713 57 K HN 0.279 nan 8.250 nan 0.000 0.443 58 L N 0.629 121.833 121.223 -0.032 0.000 2.141 58 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 58 L C 2.464 179.301 176.870 -0.055 0.000 1.094 58 L CA 1.539 56.358 54.840 -0.034 0.000 0.763 58 L CB -1.325 40.723 42.059 -0.018 0.000 0.908 58 L HN 0.236 nan 8.230 nan 0.000 0.437 59 A N -0.709 122.081 122.820 -0.049 0.000 2.014 59 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 59 A C 2.042 179.582 177.584 -0.075 0.000 1.163 59 A CA 0.724 52.727 52.037 -0.057 0.000 0.652 59 A CB -0.152 18.824 19.000 -0.040 0.000 0.808 59 A HN 0.311 nan 8.150 nan 0.000 0.449 60 E N 0.247 120.406 120.200 -0.067 0.000 2.085 60 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 60 E C 2.234 178.777 176.600 -0.095 0.000 0.994 60 E CA 1.776 58.136 56.400 -0.066 0.000 0.801 60 E CB -1.123 28.548 29.700 -0.049 0.000 0.743 60 E HN 0.684 nan 8.360 nan 0.000 0.453 61 V N -1.217 118.615 119.914 -0.136 0.000 2.867 61 V HA -0.111 4.009 4.120 -0.000 0.000 0.260 61 V C 1.990 177.899 176.094 -0.310 0.000 1.099 61 V CA 1.305 63.479 62.300 -0.210 0.000 1.122 61 V CB -0.621 31.040 31.823 -0.270 0.000 0.708 61 V HN 0.098 nan 8.190 nan 0.000 0.490 62 L N -0.516 120.559 121.223 -0.246 0.000 2.728 62 L HA 0.527 4.867 4.340 -0.000 0.000 0.238 62 L C 2.268 179.085 176.870 -0.088 0.000 1.143 62 L CA 0.620 55.352 54.840 -0.181 0.000 0.937 62 L CB 0.120 42.104 42.059 -0.125 0.000 1.225 62 L HN 0.341 nan 8.230 nan 0.000 0.507 63 A N -0.347 122.425 122.820 -0.080 0.000 1.909 63 A HA 0.305 4.625 4.320 -0.000 0.000 0.209 63 A C 2.241 179.800 177.584 -0.042 0.000 1.247 63 A CA 1.029 53.035 52.037 -0.051 0.000 0.660 63 A CB -0.199 18.774 19.000 -0.045 0.000 0.910 63 A HN 0.251 nan 8.150 nan 0.000 0.465 64 A N -0.364 122.430 122.820 -0.043 0.000 1.871 64 A HA 0.482 4.802 4.320 -0.000 0.000 0.211 64 A C 2.281 179.852 177.584 -0.022 0.000 1.207 64 A CA 1.393 53.413 52.037 -0.029 0.000 0.620 64 A CB -0.876 18.110 19.000 -0.023 0.000 0.860 64 A HN 1.009 nan 8.150 nan 0.000 0.450 65 A N -0.204 122.602 122.820 -0.024 0.000 2.206 65 A HA 0.022 4.342 4.320 -0.000 0.000 0.211 65 A C 1.687 179.271 177.584 -0.001 0.000 1.158 65 A CA 1.256 53.293 52.037 0.001 0.000 0.761 65 A CB -0.675 18.338 19.000 0.022 0.000 0.801 65 A HN 0.547 nan 8.150 nan 0.000 0.473 66 N N 1.263 119.948 118.700 -0.025 0.000 2.006 66 N HA -0.084 4.656 4.740 -0.000 0.000 0.196 66 N C 1.415 176.891 175.510 -0.056 0.000 1.070 66 N CA 2.188 55.223 53.050 -0.025 0.000 0.859 66 N CB -0.356 38.112 38.487 -0.031 0.000 1.060 66 N HN 0.280 nan 8.380 nan 0.000 0.424 67 A N -0.185 122.604 122.820 -0.052 0.000 2.370 67 A HA 0.172 4.492 4.320 -0.000 0.000 0.238 67 A C 1.552 179.113 177.584 -0.040 0.000 1.289 67 A CA -0.178 51.823 52.037 -0.059 0.000 0.885 67 A CB -0.293 18.679 19.000 -0.047 0.000 0.961 67 A HN 0.177 nan 8.150 nan 0.000 0.499 68 R N 0.122 120.606 120.500 -0.026 0.000 2.397 68 R HA -0.103 4.237 4.340 -0.000 0.000 0.213 68 R C 1.859 178.157 176.300 -0.003 0.000 1.102 68 R CA 0.960 57.055 56.100 -0.009 0.000 1.040 68 R CB -0.949 29.355 30.300 0.006 0.000 0.844 68 R HN 0.577 nan 8.270 nan 0.000 0.478 69 A N 1.536 124.346 122.820 -0.016 0.000 1.870 69 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 69 A C 1.917 179.504 177.584 0.004 0.000 1.224 69 A CA 2.323 54.357 52.037 -0.006 0.000 0.650 69 A CB -0.601 18.379 19.000 -0.033 0.000 0.836 69 A HN 0.511 nan 8.150 nan 0.000 0.454 70 E N 0.652 120.849 120.200 -0.004 0.000 2.086 70 E HA -0.274 4.076 4.350 -0.000 0.000 0.205 70 E C 1.562 178.163 176.600 0.002 0.000 1.027 70 E CA 2.000 58.400 56.400 -0.000 0.000 0.830 70 E CB -0.713 28.984 29.700 -0.005 0.000 0.751 70 E HN 0.693 nan 8.360 nan 0.000 0.456 71 K N 0.035 120.436 120.400 0.000 0.000 2.520 71 K HA -0.007 4.313 4.320 -0.000 0.000 0.197 71 K C 0.737 177.338 176.600 0.001 0.000 1.043 71 K CA 1.204 57.491 56.287 -0.000 0.000 0.944 71 K CB -0.082 32.417 32.500 -0.002 0.000 0.770 71 K HN 0.329 nan 8.250 nan 0.000 0.480 72 I N -1.315 119.260 120.570 0.008 0.000 3.809 72 I HA 0.079 4.249 4.170 -0.000 0.000 0.325 72 I C 0.252 176.383 176.117 0.022 0.000 1.447 72 I CA -0.158 61.148 61.300 0.010 0.000 1.027 72 I CB 0.562 38.569 38.000 0.012 0.000 1.567 72 I HN 0.027 nan 8.210 nan 0.000 0.616 73 N N 0.742 119.454 118.700 0.019 0.000 1.862 73 N HA 0.147 4.887 4.740 -0.000 0.000 0.235 73 N C 1.500 177.021 175.510 0.018 0.000 1.398 73 N CA 0.834 53.899 53.050 0.025 0.000 0.779 73 N CB 0.268 38.774 38.487 0.031 0.000 1.086 73 N HN 0.075 nan 8.380 nan 0.000 0.490 74 A N 0.990 123.816 122.820 0.011 0.000 1.986 74 A HA 0.058 4.378 4.320 -0.000 0.000 0.220 74 A C 0.776 178.365 177.584 0.009 0.000 1.171 74 A CA 0.927 52.969 52.037 0.008 0.000 0.640 74 A CB -1.061 17.941 19.000 0.004 0.000 0.811 74 A HN 0.435 nan 8.150 nan 0.000 0.451 75 L N -2.660 118.569 121.223 0.010 0.000 2.397 75 L HA 0.405 4.745 4.340 -0.000 0.000 0.271 75 L C 0.826 177.706 176.870 0.015 0.000 1.148 75 L CA -0.531 54.315 54.840 0.011 0.000 0.825 75 L CB 0.261 42.325 42.059 0.009 0.000 1.117 75 L HN 0.209 nan 8.230 nan 0.000 0.456 76 E N 0.871 121.079 120.200 0.015 0.000 2.033 76 E HA -0.155 4.195 4.350 -0.000 0.000 0.199 76 E C 0.412 177.026 176.600 0.022 0.000 1.011 76 E CA 2.345 58.755 56.400 0.018 0.000 0.815 76 E CB 0.118 29.827 29.700 0.015 0.000 0.755 76 E HN 0.976 nan 8.360 nan 0.000 0.451 77 T N -3.955 110.612 114.554 0.022 0.000 2.739 77 T HA 0.534 4.884 4.350 -0.000 0.000 0.303 77 T C -0.797 173.916 174.700 0.021 0.000 1.389 77 T CA -1.119 60.996 62.100 0.026 0.000 1.001 77 T CB 1.500 70.387 68.868 0.031 0.000 1.436 77 T HN -0.135 nan 8.240 nan 0.000 0.500 78 V N 0.945 120.873 119.914 0.023 0.000 2.630 78 V HA 0.744 4.864 4.120 -0.000 0.000 0.305 78 V C -0.123 175.981 176.094 0.017 0.000 1.046 78 V CA -0.604 61.705 62.300 0.015 0.000 0.934 78 V CB 1.897 33.725 31.823 0.010 0.000 1.003 78 V HN 1.153 nan 8.190 nan 0.000 0.451 79 T N 5.165 119.726 114.554 0.012 0.000 2.847 79 T HA 0.710 5.060 4.350 -0.000 0.000 0.291 79 T C -0.744 173.960 174.700 0.007 0.000 0.998 79 T CA -0.141 61.967 62.100 0.013 0.000 0.967 79 T CB 0.912 69.789 68.868 0.015 0.000 0.954 79 T HN 0.328 nan 8.240 nan 0.000 0.441 80 I N 2.505 123.078 120.570 0.005 0.000 2.646 80 I HA 0.797 4.967 4.170 -0.000 0.000 0.299 80 I C 0.257 176.377 176.117 0.004 0.000 1.036 80 I CA -0.820 60.480 61.300 0.001 0.000 1.074 80 I CB 1.779 39.775 38.000 -0.007 0.000 1.258 80 I HN 0.708 nan 8.210 nan 0.000 0.430 81 A N 3.060 125.884 122.820 0.007 0.000 2.288 81 A HA 0.985 5.305 4.320 -0.000 0.000 0.328 81 A C -0.061 177.532 177.584 0.016 0.000 1.123 81 A CA -0.118 51.927 52.037 0.013 0.000 0.861 81 A CB 1.396 20.404 19.000 0.014 0.000 1.272 81 A HN 0.716 nan 8.150 nan 0.000 0.490 82 S N -0.835 114.882 115.700 0.028 0.000 4.438 82 S HA 0.490 4.960 4.470 -0.000 0.000 0.233 82 S C -1.222 173.420 174.600 0.070 0.000 1.080 82 S CA -0.349 57.876 58.200 0.042 0.000 1.101 82 S CB 0.189 63.416 63.200 0.045 0.000 1.989 82 S HN 0.653 nan 8.310 nan 0.000 0.546 83 K N -0.314 120.160 120.400 0.123 0.000 2.536 83 K HA 0.931 5.251 4.320 -0.000 0.000 0.269 83 K C -0.759 176.003 176.600 0.270 0.000 0.965 83 K CA -0.008 56.406 56.287 0.212 0.000 0.860 83 K CB 2.164 34.804 32.500 0.234 0.000 1.423 83 K HN 0.744 nan 8.250 nan 0.000 0.438 84 A N -0.670 122.308 122.820 0.263 0.000 3.963 84 A HA 0.832 5.152 4.320 -0.000 0.000 0.283 84 A C -0.105 177.423 177.584 -0.093 0.000 1.085 84 A CA 0.161 52.167 52.037 -0.051 0.000 0.591 84 A CB 0.552 19.520 19.000 -0.053 0.000 1.632 84 A HN 0.788 nan 8.150 nan 0.000 0.761 85 G N -1.432 107.264 108.800 -0.173 0.000 4.264 85 G HA2 0.214 4.174 3.960 -0.000 0.000 0.204 85 G HA3 0.214 4.174 3.960 -0.000 0.000 0.204 85 G C -0.097 174.753 174.900 -0.083 0.000 1.003 85 G CA 0.893 45.937 45.100 -0.094 0.000 0.998 85 G HN 0.582 nan 8.290 nan 0.000 0.361 86 D N 1.238 121.560 120.400 -0.129 0.000 2.158 86 D HA 0.131 4.771 4.640 -0.000 0.000 0.275 86 D C 0.600 176.867 176.300 -0.055 0.000 1.170 86 D CA -0.078 53.872 54.000 -0.082 0.000 1.007 86 D CB 0.087 40.830 40.800 -0.095 0.000 1.144 86 D HN 0.287 nan 8.370 nan 0.000 0.509 87 E N -0.228 119.947 120.200 -0.043 0.000 2.352 87 E HA 0.277 4.627 4.350 -0.000 0.000 0.197 87 E C 0.155 176.742 176.600 -0.022 0.000 1.224 87 E CA -0.071 56.314 56.400 -0.025 0.000 1.118 87 E CB -0.419 29.270 29.700 -0.018 0.000 1.198 87 E HN 0.605 nan 8.360 nan 0.000 0.454 88 G N 1.817 110.595 108.800 -0.037 0.000 2.455 88 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.169 88 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.169 88 G C -0.518 174.352 174.900 -0.048 0.000 1.074 88 G CA -0.793 44.291 45.100 -0.028 0.000 0.796 88 G HN 0.004 nan 8.290 nan 0.000 0.489 89 K N 0.507 120.842 120.400 -0.108 0.000 2.292 89 K HA 0.626 4.946 4.320 -0.000 0.000 0.270 89 K C 0.366 176.830 176.600 -0.226 0.000 1.062 89 K CA -0.667 55.533 56.287 -0.146 0.000 0.916 89 K CB 1.046 33.443 32.500 -0.173 0.000 1.166 89 K HN 0.167 nan 8.250 nan 0.000 0.458 90 L N 4.921 126.075 121.223 -0.115 0.000 2.418 90 L HA 0.135 4.475 4.340 -0.000 0.000 0.274 90 L C 0.751 177.599 176.870 -0.037 0.000 1.135 90 L CA 0.479 55.294 54.840 -0.042 0.000 0.870 90 L CB -0.369 41.702 42.059 0.019 0.000 1.154 90 L HN 0.570 nan 8.230 nan 0.000 0.462 91 F N 2.318 122.265 119.950 -0.004 0.000 2.034 91 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 91 F C 2.086 177.883 175.800 -0.004 0.000 1.193 91 F CA 2.021 60.019 58.000 -0.003 0.000 1.208 91 F CB -1.316 37.683 39.000 -0.002 0.000 0.945 91 F HN 0.614 nan 8.300 nan 0.000 0.521 92 G N -1.428 107.513 108.800 0.235 0.000 2.632 92 G HA2 0.294 4.254 3.960 -0.000 0.000 0.183 92 G HA3 0.294 4.254 3.960 -0.000 0.000 0.183 92 G C -0.431 174.509 174.900 0.067 0.000 1.592 92 G CA 1.016 46.184 45.100 0.112 0.000 0.880 92 G HN 0.757 nan 8.290 nan 0.000 0.399 93 S N -2.150 113.578 115.700 0.047 0.000 2.678 93 S HA 0.433 4.903 4.470 -0.000 0.000 0.290 93 S C -1.664 172.940 174.600 0.006 0.000 1.047 93 S CA -0.830 57.380 58.200 0.017 0.000 0.851 93 S CB 1.007 64.212 63.200 0.008 0.000 1.058 93 S HN 0.438 nan 8.310 nan 0.000 0.451 94 I N 2.043 122.605 120.570 -0.014 0.000 2.474 94 I HA 0.921 5.091 4.170 -0.000 0.000 0.294 94 I C 0.859 176.957 176.117 -0.032 0.000 1.005 94 I CA 0.590 61.878 61.300 -0.019 0.000 1.113 94 I CB 1.590 39.577 38.000 -0.022 0.000 1.289 94 I HN 1.221 nan 8.210 nan 0.000 0.436 95 G N 2.051 110.839 108.800 -0.019 0.000 3.159 95 G HA2 0.156 4.116 3.960 -0.000 0.000 0.150 95 G HA3 0.156 4.116 3.960 -0.000 0.000 0.150 95 G C 0.637 175.534 174.900 -0.006 0.000 1.193 95 G CA 0.533 45.625 45.100 -0.014 0.000 1.177 95 G HN 0.498 nan 8.290 nan 0.000 0.635 96 T N 1.049 115.608 114.554 0.008 0.000 2.536 96 T HA -0.261 4.089 4.350 -0.000 0.000 0.263 96 T C 2.318 177.011 174.700 -0.011 0.000 1.115 96 T CA 2.767 64.872 62.100 0.007 0.000 1.180 96 T CB -0.567 68.317 68.868 0.028 0.000 0.864 96 T HN 0.476 nan 8.240 nan 0.000 0.419 97 R N 1.253 121.749 120.500 -0.005 0.000 2.316 97 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 97 R C 1.765 178.055 176.300 -0.016 0.000 1.137 97 R CA 1.511 57.604 56.100 -0.010 0.000 1.012 97 R CB -0.421 29.877 30.300 -0.004 0.000 0.859 97 R HN 0.625 nan 8.270 nan 0.000 0.474 98 D N 1.260 121.650 120.400 -0.017 0.000 2.845 98 D HA 0.013 4.653 4.640 -0.000 0.000 0.272 98 D C 2.106 178.390 176.300 -0.026 0.000 1.275 98 D CA 0.674 54.663 54.000 -0.019 0.000 1.029 98 D CB -0.262 40.529 40.800 -0.016 0.000 1.131 98 D HN 0.190 nan 8.370 nan 0.000 0.423 99 I N 0.403 120.957 120.570 -0.027 0.000 2.290 99 I HA -0.273 3.897 4.170 -0.000 0.000 0.253 99 I C 2.352 178.438 176.117 -0.052 0.000 1.112 99 I CA 1.722 63.003 61.300 -0.031 0.000 1.377 99 I CB -0.446 37.541 38.000 -0.023 0.000 1.060 99 I HN -0.125 nan 8.210 nan 0.000 0.428 100 A N 2.555 125.336 122.820 -0.064 0.000 1.826 100 A HA -0.243 4.077 4.320 -0.000 0.000 0.214 100 A C 1.987 179.531 177.584 -0.067 0.000 1.212 100 A CA 1.886 53.867 52.037 -0.093 0.000 0.605 100 A CB -1.233 17.707 19.000 -0.101 0.000 0.861 100 A HN 0.704 nan 8.150 nan 0.000 0.447 101 D N 0.144 120.515 120.400 -0.048 0.000 2.158 101 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 101 D C 1.692 177.972 176.300 -0.032 0.000 0.995 101 D CA 1.983 55.961 54.000 -0.036 0.000 0.846 101 D CB -0.170 40.615 40.800 -0.025 0.000 0.941 101 D HN 0.390 nan 8.370 nan 0.000 0.456 102 A N 0.489 123.290 122.820 -0.031 0.000 1.832 102 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 102 A C 2.465 180.032 177.584 -0.028 0.000 1.200 102 A CA 1.457 53.479 52.037 -0.025 0.000 0.610 102 A CB -1.193 17.794 19.000 -0.021 0.000 0.842 102 A HN 0.248 nan 8.150 nan 0.000 0.444 103 V N 0.324 120.216 119.914 -0.037 0.000 3.026 103 V HA -0.147 3.973 4.120 -0.000 0.000 0.265 103 V C 2.343 178.411 176.094 -0.044 0.000 1.121 103 V CA 2.535 64.812 62.300 -0.039 0.000 1.142 103 V CB -1.019 30.774 31.823 -0.050 0.000 0.730 103 V HN 0.671 nan 8.190 nan 0.000 0.503 104 T N 0.519 115.045 114.554 -0.046 0.000 2.737 104 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 104 T C 2.012 176.694 174.700 -0.030 0.000 1.038 104 T CA 1.572 63.646 62.100 -0.044 0.000 1.144 104 T CB -0.419 68.424 68.868 -0.042 0.000 0.866 104 T HN 0.663 nan 8.240 nan 0.000 0.434 105 A N 1.220 124.025 122.820 -0.025 0.000 2.024 105 A HA 0.133 4.453 4.320 -0.000 0.000 0.220 105 A C 2.526 180.100 177.584 -0.017 0.000 1.164 105 A CA 1.786 53.812 52.037 -0.018 0.000 0.643 105 A CB -0.851 18.140 19.000 -0.015 0.000 0.806 105 A HN 0.511 nan 8.150 nan 0.000 0.451 106 A N -1.685 121.124 122.820 -0.019 0.000 1.968 106 A HA 0.386 4.706 4.320 -0.000 0.000 0.217 106 A C 1.616 179.190 177.584 -0.017 0.000 1.169 106 A CA 1.611 53.639 52.037 -0.016 0.000 0.638 106 A CB -0.479 18.511 19.000 -0.017 0.000 0.812 106 A HN 1.785 nan 8.150 nan 0.000 0.446 107 G N -1.929 106.857 108.800 -0.023 0.000 2.370 107 G HA2 0.261 4.221 3.960 -0.000 0.000 0.225 107 G HA3 0.261 4.221 3.960 -0.000 0.000 0.225 107 G C -0.583 174.299 174.900 -0.030 0.000 1.109 107 G CA -0.133 44.954 45.100 -0.022 0.000 0.871 107 G HN 0.971 nan 8.290 nan 0.000 0.498 108 V N 0.171 120.059 119.914 -0.043 0.000 2.555 108 V HA 0.404 4.524 4.120 -0.000 0.000 0.283 108 V C 0.616 176.662 176.094 -0.080 0.000 1.020 108 V CA -0.406 61.855 62.300 -0.065 0.000 0.883 108 V CB 1.595 33.365 31.823 -0.088 0.000 1.030 108 V HN 0.341 nan 8.190 nan 0.000 0.448 109 E N 3.031 123.192 120.200 -0.065 0.000 2.512 109 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 109 E C 0.679 177.222 176.600 -0.094 0.000 1.083 109 E CA 0.284 56.648 56.400 -0.060 0.000 0.873 109 E CB 0.186 29.866 29.700 -0.033 0.000 0.897 109 E HN 0.581 nan 8.360 nan 0.000 0.514 110 V N 0.034 119.848 119.914 -0.167 0.000 3.083 110 V HA 0.196 4.316 4.120 -0.000 0.000 0.303 110 V C 0.401 176.340 176.094 -0.258 0.000 1.151 110 V CA 0.781 62.888 62.300 -0.321 0.000 1.275 110 V CB 0.527 31.979 31.823 -0.619 0.000 0.950 110 V HN 0.422 nan 8.190 nan 0.000 0.506 111 A N 4.832 127.512 122.820 -0.233 0.000 2.985 111 A HA 0.839 5.159 4.320 -0.000 0.000 0.248 111 A C -0.275 177.324 177.584 0.025 0.000 1.195 111 A CA -0.246 51.746 52.037 -0.074 0.000 0.798 111 A CB 0.792 19.798 19.000 0.010 0.000 1.376 111 A HN 0.931 nan 8.150 nan 0.000 0.574 112 K N 0.641 121.104 120.400 0.105 0.000 3.001 112 K HA 0.490 4.810 4.320 -0.000 0.000 0.257 112 K C 0.115 176.849 176.600 0.223 0.000 1.290 112 K CA 0.139 56.530 56.287 0.173 0.000 1.252 112 K CB -0.033 32.523 32.500 0.094 0.000 1.656 112 K HN 0.271 nan 8.250 nan 0.000 0.351 113 S N 1.132 117.073 115.700 0.401 0.000 2.354 113 S HA 0.028 4.498 4.470 -0.000 0.000 0.209 113 S C 0.935 175.548 174.600 0.020 0.000 1.248 113 S CA -0.519 57.823 58.200 0.236 0.000 1.211 113 S CB -0.026 63.375 63.200 0.334 0.000 0.896 113 S HN 0.596 nan 8.310 nan 0.000 0.447 114 E N 1.337 121.402 120.200 -0.226 0.000 2.501 114 E HA -0.019 4.331 4.350 -0.000 0.000 0.203 114 E C 0.331 176.686 176.600 -0.408 0.000 1.072 114 E CA -0.107 56.101 56.400 -0.319 0.000 0.885 114 E CB -0.482 29.014 29.700 -0.340 0.000 0.813 114 E HN 0.186 nan 8.360 nan 0.000 0.556 115 V N 2.142 121.810 119.914 -0.410 0.000 2.752 115 V HA -0.184 3.936 4.120 -0.000 0.000 0.306 115 V C 1.381 177.446 176.094 -0.048 0.000 1.099 115 V CA 0.820 63.050 62.300 -0.117 0.000 1.240 115 V CB 0.850 32.870 31.823 0.328 0.000 0.887 115 V HN 0.244 nan 8.190 nan 0.000 0.499 116 R N 4.235 124.719 120.500 -0.026 0.000 2.313 116 R HA 0.111 4.451 4.340 -0.000 0.000 0.199 116 R C 0.749 177.058 176.300 0.015 0.000 0.958 116 R CA -0.286 55.800 56.100 -0.022 0.000 1.047 116 R CB -0.105 30.174 30.300 -0.034 0.000 0.955 116 R HN 0.697 nan 8.270 nan 0.000 0.481 117 L N 2.896 124.150 121.223 0.051 0.000 2.841 117 L HA -0.024 4.316 4.340 -0.000 0.000 0.282 117 L C -1.881 175.012 176.870 0.039 0.000 1.130 117 L CA -0.090 54.785 54.840 0.059 0.000 0.996 117 L CB 0.914 43.019 42.059 0.077 0.000 1.364 117 L HN 0.050 nan 8.230 nan 0.000 0.466 118 P HA 0.025 nan 4.420 nan 0.000 0.233 118 P C -1.012 176.305 177.300 0.028 0.000 1.167 118 P CA 0.678 63.793 63.100 0.024 0.000 0.770 118 P CB 0.147 31.860 31.700 0.022 0.000 0.837 119 N N -3.292 115.429 118.700 0.036 0.000 3.452 119 N HA 0.230 4.970 4.740 -0.000 0.000 0.231 119 N C -0.556 174.971 175.510 0.028 0.000 1.264 119 N CA -0.681 52.387 53.050 0.031 0.000 0.928 119 N CB -0.180 38.327 38.487 0.032 0.000 1.547 119 N HN -0.177 nan 8.380 nan 0.000 0.509 120 G N 1.401 110.212 108.800 0.018 0.000 2.734 120 G HA2 0.360 4.320 3.960 -0.000 0.000 0.287 120 G HA3 0.360 4.320 3.960 -0.000 0.000 0.287 120 G C 0.979 175.870 174.900 -0.015 0.000 0.728 120 G CA 0.066 45.169 45.100 0.005 0.000 1.999 120 G HN 0.864 nan 8.290 nan 0.000 0.535 121 V N 2.495 122.388 119.914 -0.034 0.000 4.131 121 V HA 0.186 4.306 4.120 -0.000 0.000 0.262 121 V C 1.908 177.888 176.094 -0.190 0.000 0.852 121 V CA 0.285 62.517 62.300 -0.112 0.000 0.830 121 V CB -0.277 31.433 31.823 -0.188 0.000 1.159 121 V HN 0.630 nan 8.190 nan 0.000 0.384 122 L N -2.409 118.566 121.223 -0.413 0.000 5.134 122 L HA -0.252 4.088 4.340 -0.000 0.000 0.407 122 L C 2.262 179.048 176.870 -0.141 0.000 0.869 122 L CA 2.051 56.721 54.840 -0.284 0.000 1.827 122 L CB -1.610 40.359 42.059 -0.149 0.000 1.501 122 L HN 1.047 nan 8.230 nan 0.000 0.610 123 R N 0.330 120.773 120.500 -0.094 0.000 2.170 123 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 123 R C 0.927 177.213 176.300 -0.024 0.000 1.145 123 R CA 1.836 57.912 56.100 -0.039 0.000 0.984 123 R CB 0.066 30.357 30.300 -0.016 0.000 0.869 123 R HN 0.448 nan 8.270 nan 0.000 0.455 124 T N 0.216 114.777 114.554 0.012 0.000 2.797 124 T HA 0.210 4.560 4.350 -0.000 0.000 0.279 124 T C -0.441 174.328 174.700 0.115 0.000 0.991 124 T CA -0.629 61.518 62.100 0.079 0.000 0.979 124 T CB 1.458 70.421 68.868 0.158 0.000 0.943 124 T HN 0.289 nan 8.240 nan 0.000 0.444 125 T N 2.128 116.726 114.554 0.074 0.000 2.851 125 T HA 0.657 5.007 4.350 -0.000 0.000 0.298 125 T C 0.821 175.593 174.700 0.120 0.000 0.977 125 T CA 0.206 62.351 62.100 0.075 0.000 1.126 125 T CB 0.565 69.454 68.868 0.036 0.000 0.916 125 T HN 1.407 nan 8.240 nan 0.000 0.529 126 G N 2.231 111.118 108.800 0.144 0.000 2.320 126 G HA2 0.285 4.245 3.960 -0.000 0.000 0.274 126 G HA3 0.285 4.245 3.960 -0.000 0.000 0.274 126 G C -1.138 173.882 174.900 0.199 0.000 1.324 126 G CA -0.467 44.708 45.100 0.125 0.000 0.957 126 G HN 1.000 nan 8.290 nan 0.000 0.481 127 E N 0.471 120.729 120.200 0.098 0.000 2.349 127 E HA 0.592 4.942 4.350 -0.000 0.000 0.265 127 E C -1.154 175.462 176.600 0.026 0.000 1.064 127 E CA -0.205 56.256 56.400 0.101 0.000 0.886 127 E CB 1.477 31.190 29.700 0.022 0.000 1.036 127 E HN 0.561 nan 8.360 nan 0.000 0.413 128 H N 0.341 119.420 119.070 0.015 0.000 3.240 128 H HA 0.162 4.718 4.556 -0.000 0.000 0.326 128 H C -1.255 174.087 175.328 0.023 0.000 1.015 128 H CA -0.759 55.300 56.048 0.017 0.000 1.504 128 H CB 0.990 30.762 29.762 0.017 0.000 1.754 128 H HN 0.498 nan 8.280 nan 0.000 0.505 129 E N 2.080 122.326 120.200 0.077 0.000 2.059 129 E HA 0.275 4.625 4.350 -0.000 0.000 0.262 129 E C -0.572 176.080 176.600 0.088 0.000 1.230 129 E CA -0.252 56.190 56.400 0.069 0.000 0.951 129 E CB 0.147 29.869 29.700 0.036 0.000 1.038 129 E HN 0.130 nan 8.360 nan 0.000 0.425 130 V N 3.003 122.978 119.914 0.100 0.000 2.384 130 V HA 0.386 4.506 4.120 -0.000 0.000 0.287 130 V C -0.032 176.134 176.094 0.120 0.000 1.020 130 V CA -0.721 61.643 62.300 0.107 0.000 0.850 130 V CB 1.569 33.456 31.823 0.106 0.000 0.987 130 V HN 0.680 nan 8.190 nan 0.000 0.436 131 S N 4.672 120.449 115.700 0.127 0.000 2.578 131 S HA 0.830 5.300 4.470 -0.000 0.000 0.301 131 S C -1.225 173.506 174.600 0.217 0.000 1.091 131 S CA -0.402 57.894 58.200 0.160 0.000 1.032 131 S CB 1.310 64.590 63.200 0.133 0.000 1.064 131 S HN 0.515 nan 8.310 nan 0.000 0.508 132 F N 2.230 122.231 119.950 0.085 0.000 2.588 132 F HA 0.568 5.095 4.527 -0.000 0.000 0.314 132 F C -1.085 174.781 175.800 0.109 0.000 1.069 132 F CA -0.586 57.461 58.000 0.078 0.000 0.931 132 F CB 1.934 40.968 39.000 0.055 0.000 1.260 132 F HN 0.683 nan 8.300 nan 0.000 0.465 133 Q N 3.392 122.794 119.800 -0.664 0.000 2.323 133 Q HA 0.600 4.940 4.340 -0.000 0.000 0.271 133 Q C -1.482 174.310 176.000 -0.346 0.000 1.048 133 Q CA -0.968 54.672 55.803 -0.273 0.000 0.792 133 Q CB 2.499 31.154 28.738 -0.138 0.000 1.280 133 Q HN 0.474 nan 8.270 nan 0.000 0.441 134 V N 0.380 120.325 119.914 0.051 0.000 3.427 134 V HA 0.203 4.323 4.120 -0.000 0.000 0.305 134 V C -0.560 175.639 176.094 0.175 0.000 1.412 134 V CA 0.179 62.577 62.300 0.163 0.000 1.086 134 V CB -0.604 31.373 31.823 0.258 0.000 0.964 134 V HN 0.901 nan 8.190 nan 0.000 0.439 135 H N -1.807 117.273 119.070 0.018 0.000 3.003 135 H HA 0.380 4.936 4.556 -0.000 0.000 0.327 135 H C 0.893 176.243 175.328 0.038 0.000 1.353 135 H CA 0.095 56.158 56.048 0.024 0.000 1.142 135 H CB 1.345 31.121 29.762 0.025 0.000 1.864 135 H HN -0.195 nan 8.280 nan 0.000 0.529 136 S N 0.733 115.906 115.700 -0.878 0.000 2.359 136 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 136 S C 0.922 175.257 174.600 -0.441 0.000 1.035 136 S CA 1.877 59.721 58.200 -0.593 0.000 1.018 136 S CB -0.081 62.829 63.200 -0.484 0.000 0.876 136 S HN 0.616 nan 8.310 nan 0.000 0.448 137 E N 0.260 120.045 120.200 -0.691 0.000 2.474 137 E HA 0.239 4.589 4.350 -0.000 0.000 0.195 137 E C -0.373 176.269 176.600 0.070 0.000 1.039 137 E CA -0.074 56.295 56.400 -0.051 0.000 0.881 137 E CB 0.333 30.081 29.700 0.081 0.000 0.970 137 E HN 0.181 nan 8.360 nan 0.000 0.486 138 V N 1.673 121.636 119.914 0.081 0.000 2.532 138 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 138 V C -0.518 175.651 176.094 0.124 0.000 1.041 138 V CA -0.657 61.656 62.300 0.021 0.000 0.926 138 V CB 0.646 32.556 31.823 0.144 0.000 0.992 138 V HN 0.211 nan 8.190 nan 0.000 0.457 139 F N 1.662 121.624 119.950 0.020 0.000 2.780 139 F HA 0.768 5.295 4.527 -0.000 0.000 0.320 139 F C -0.854 174.967 175.800 0.035 0.000 1.118 139 F CA -0.907 57.096 58.000 0.005 0.000 0.964 139 F CB 0.609 39.588 39.000 -0.035 0.000 1.249 139 F HN 0.764 nan 8.300 nan 0.000 0.455 140 A N 2.341 125.306 122.820 0.241 0.000 2.491 140 A HA 0.700 5.020 4.320 -0.000 0.000 0.293 140 A C -1.588 176.099 177.584 0.173 0.000 1.047 140 A CA -1.082 51.049 52.037 0.158 0.000 0.735 140 A CB 1.401 20.441 19.000 0.067 0.000 1.281 140 A HN 0.778 nan 8.150 nan 0.000 0.398 141 K N 0.790 121.283 120.400 0.155 0.000 2.349 141 K HA 0.479 4.799 4.320 -0.000 0.000 0.288 141 K C -0.701 175.954 176.600 0.091 0.000 1.058 141 K CA 0.301 56.659 56.287 0.118 0.000 0.953 141 K CB 0.984 33.543 32.500 0.098 0.000 0.997 141 K HN 0.402 nan 8.250 nan 0.000 0.477 142 V N 6.150 126.118 119.914 0.090 0.000 2.380 142 V HA 0.248 4.368 4.120 -0.000 0.000 0.272 142 V C -0.026 176.109 176.094 0.069 0.000 1.011 142 V CA -0.805 61.538 62.300 0.072 0.000 0.826 142 V CB 0.492 32.358 31.823 0.071 0.000 1.040 142 V HN 0.697 nan 8.190 nan 0.000 0.441 143 I N 4.043 124.649 120.570 0.060 0.000 2.815 143 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 143 I C 0.239 176.396 176.117 0.067 0.000 1.209 143 I CA 0.660 61.998 61.300 0.064 0.000 1.431 143 I CB 0.750 38.778 38.000 0.047 0.000 1.351 143 I HN 0.297 nan 8.210 nan 0.000 0.585 144 V N 5.281 125.250 119.914 0.091 0.000 3.166 144 V HA 0.507 4.627 4.120 -0.000 0.000 0.317 144 V C -0.156 175.998 176.094 0.100 0.000 1.136 144 V CA -0.900 61.447 62.300 0.078 0.000 1.035 144 V CB 2.042 33.904 31.823 0.065 0.000 1.110 144 V HN 0.753 nan 8.190 nan 0.000 0.450 145 N N 0.000 118.743 118.700 0.071 0.000 2.260 145 N HA 0.498 5.238 4.740 -0.000 0.000 0.293 145 N C -1.699 173.841 175.510 0.049 0.000 1.058 145 N CA -0.167 52.931 53.050 0.079 0.000 0.824 145 N CB 2.378 40.897 38.487 0.054 0.000 1.551 145 N HN 0.403 nan 8.380 nan 0.000 0.475 146 V N 2.708 122.658 119.914 0.060 0.000 2.394 146 V HA 0.578 4.698 4.120 -0.000 0.000 0.282 146 V C 0.145 176.256 176.094 0.029 0.000 1.031 146 V CA -0.574 61.737 62.300 0.019 0.000 0.881 146 V CB 1.346 33.165 31.823 -0.008 0.000 0.982 146 V HN 0.389 nan 8.190 nan 0.000 0.451 147 V N 2.715 122.641 119.914 0.020 0.000 3.102 147 V HA 0.864 4.984 4.120 -0.000 0.000 0.312 147 V C 0.080 176.189 176.094 0.025 0.000 1.135 147 V CA -0.869 61.444 62.300 0.023 0.000 1.022 147 V CB 2.260 34.095 31.823 0.020 0.000 1.056 147 V HN 0.955 nan 8.190 nan 0.000 0.436 148 A N 1.062 123.899 122.820 0.028 0.000 2.276 148 A HA 0.664 4.984 4.320 -0.000 0.000 0.316 148 A C 0.024 177.627 177.584 0.031 0.000 1.229 148 A CA -0.476 51.583 52.037 0.037 0.000 0.851 148 A CB 0.246 19.272 19.000 0.044 0.000 1.165 148 A HN 0.880 nan 8.150 nan 0.000 0.513 149 E N 0.000 120.219 120.200 0.031 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.413 56.400 0.022 0.000 0.976 149 E CB 0.000 29.711 29.700 0.018 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440