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 2ht4_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.289 176.300 -0.019 0.000 2.045 1 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 1 D CB 0.000 40.764 40.800 -0.061 0.000 0.688 2 I N 0.522 121.076 120.570 -0.028 0.000 2.365 2 I HA 0.432 4.603 4.170 0.002 0.000 0.291 2 I C -0.399 175.707 176.117 -0.019 0.000 1.004 2 I CA -1.065 60.226 61.300 -0.015 0.000 1.311 2 I CB 1.522 39.517 38.000 -0.010 0.000 1.401 2 I HN 0.198 nan 8.210 nan 0.000 0.491 3 V N 7.679 127.591 119.914 -0.003 0.000 2.394 3 V HA 0.370 4.492 4.120 0.002 0.000 0.282 3 V C 0.003 176.105 176.094 0.013 0.000 1.031 3 V CA -0.572 61.730 62.300 0.004 0.000 0.881 3 V CB 1.304 33.133 31.823 0.011 0.000 0.982 3 V HN 0.460 nan 8.190 nan 0.000 0.451 4 L N 4.970 126.201 121.223 0.014 0.000 2.295 4 L HA 0.508 4.849 4.340 0.002 0.000 0.281 4 L C -0.030 176.865 176.870 0.042 0.000 1.018 4 L CA -0.272 54.578 54.840 0.017 0.000 0.841 4 L CB 1.654 43.702 42.059 -0.017 0.000 1.218 4 L HN 0.668 nan 8.230 nan 0.000 0.424 5 T N 0.672 115.257 114.554 0.052 0.000 2.770 5 T HA 0.323 4.675 4.350 0.002 0.000 0.297 5 T C -0.127 174.624 174.700 0.085 0.000 0.997 5 T CA -0.737 61.401 62.100 0.063 0.000 0.949 5 T CB 0.930 69.830 68.868 0.055 0.000 0.941 5 T HN 0.443 nan 8.240 nan 0.000 0.457 6 Q N 2.317 122.175 119.800 0.097 0.000 2.361 6 Q HA 0.267 4.609 4.340 0.002 0.000 0.250 6 Q C 1.182 177.251 176.000 0.115 0.000 1.023 6 Q CA -0.433 55.452 55.803 0.136 0.000 0.915 6 Q CB 1.221 30.058 28.738 0.164 0.000 1.238 6 Q HN 0.741 nan 8.270 nan 0.000 0.451 7 S N 4.278 120.048 115.700 0.117 0.000 2.531 7 S HA -0.087 4.385 4.470 0.002 0.000 0.235 7 S C -1.289 173.357 174.600 0.077 0.000 1.061 7 S CA 0.625 58.878 58.200 0.087 0.000 1.250 7 S CB -0.732 62.519 63.200 0.085 0.000 1.183 7 S HN 0.528 nan 8.310 nan 0.000 0.413 8 P HA 0.172 nan 4.420 nan 0.000 0.261 8 P C -0.306 177.034 177.300 0.066 0.000 1.183 8 P CA 0.536 63.677 63.100 0.068 0.000 0.761 8 P CB 0.694 32.439 31.700 0.075 0.000 0.785 9 A N 3.977 126.823 122.820 0.044 0.000 1.924 9 A HA 0.170 4.491 4.320 0.002 0.000 0.211 9 A C 0.696 178.290 177.584 0.016 0.000 1.198 9 A CA 1.100 53.154 52.037 0.030 0.000 0.657 9 A CB -0.160 18.851 19.000 0.019 0.000 0.852 9 A HN 0.484 nan 8.150 nan 0.000 0.454 10 I N -0.778 119.803 120.570 0.018 0.000 2.892 10 I HA 0.655 4.827 4.170 0.002 0.000 0.306 10 I C -0.283 175.857 176.117 0.037 0.000 1.078 10 I CA -0.520 60.791 61.300 0.019 0.000 1.032 10 I CB 2.086 40.087 38.000 0.001 0.000 1.229 10 I HN 0.528 nan 8.210 nan 0.000 0.435 11 M N 1.018 120.650 119.600 0.054 0.000 2.755 11 M HA 0.679 5.161 4.480 0.002 0.000 0.276 11 M C -1.888 174.465 176.300 0.089 0.000 1.129 11 M CA -0.416 54.925 55.300 0.068 0.000 0.832 11 M CB 2.083 34.723 32.600 0.065 0.000 1.700 11 M HN 0.357 nan 8.290 nan 0.000 0.518 12 S N 0.691 116.450 115.700 0.098 0.000 2.568 12 S HA 1.032 5.503 4.470 0.002 0.000 0.293 12 S C -1.363 173.282 174.600 0.076 0.000 1.089 12 S CA -0.287 57.981 58.200 0.113 0.000 0.945 12 S CB 2.124 65.436 63.200 0.187 0.000 1.077 12 S HN 1.097 nan 8.310 nan 0.000 0.485 13 A N 1.127 123.980 122.820 0.056 0.000 2.532 13 A HA 0.760 5.081 4.320 0.002 0.000 0.296 13 A C -0.753 176.834 177.584 0.005 0.000 1.058 13 A CA -0.524 51.529 52.037 0.027 0.000 0.729 13 A CB 0.756 19.768 19.000 0.020 0.000 1.285 13 A HN 1.113 nan 8.150 nan 0.000 0.396 14 A N 3.203 126.017 122.820 -0.010 0.000 2.409 14 A HA 0.670 4.992 4.320 0.002 0.000 0.262 14 A C -2.387 175.182 177.584 -0.026 0.000 1.113 14 A CA -1.277 50.744 52.037 -0.028 0.000 0.790 14 A CB -0.604 18.376 19.000 -0.033 0.000 1.046 14 A HN 0.520 nan 8.150 nan 0.000 0.496 15 P HA 0.140 nan 4.420 nan 0.000 0.257 15 P C 0.577 177.859 177.300 -0.030 0.000 1.153 15 P CA 2.450 65.534 63.100 -0.026 0.000 0.762 15 P CB 0.069 31.755 31.700 -0.024 0.000 0.743 16 G N 1.850 110.628 108.800 -0.038 0.000 2.940 16 G HA2 0.036 3.997 3.960 0.002 0.000 0.273 16 G HA3 0.036 3.997 3.960 0.002 0.000 0.273 16 G C -0.946 173.930 174.900 -0.039 0.000 1.030 16 G CA -0.448 44.627 45.100 -0.041 0.000 1.066 16 G HN 0.643 nan 8.290 nan 0.000 0.466 17 D N 0.001 120.372 120.400 -0.049 0.000 2.738 17 D HA 0.228 4.870 4.640 0.002 0.000 0.229 17 D C -0.419 175.848 176.300 -0.054 0.000 1.200 17 D CA -0.625 53.351 54.000 -0.041 0.000 0.746 17 D CB 1.024 41.807 40.800 -0.028 0.000 1.597 17 D HN 0.408 nan 8.370 nan 0.000 0.471 18 K N 2.404 122.776 120.400 -0.047 0.000 2.310 18 K HA 0.478 4.800 4.320 0.002 0.000 0.290 18 K C -0.759 175.813 176.600 -0.045 0.000 1.077 18 K CA -0.380 55.873 56.287 -0.055 0.000 0.922 18 K CB 0.568 33.040 32.500 -0.046 0.000 1.057 18 K HN 0.192 nan 8.250 nan 0.000 0.479 19 V N 3.042 122.920 119.914 -0.060 0.000 2.769 19 V HA 0.404 4.526 4.120 0.002 0.000 0.312 19 V C -0.067 175.995 176.094 -0.053 0.000 1.058 19 V CA -0.712 61.565 62.300 -0.039 0.000 0.952 19 V CB 2.020 33.825 31.823 -0.031 0.000 1.019 19 V HN 0.870 nan 8.190 nan 0.000 0.445 20 T N 2.844 117.381 114.554 -0.029 0.000 4.076 20 T HA 0.245 4.596 4.350 0.002 0.000 0.222 20 T C -0.217 174.479 174.700 -0.007 0.000 1.008 20 T CA -0.481 61.596 62.100 -0.039 0.000 1.486 20 T CB -0.003 68.850 68.868 -0.025 0.000 0.828 20 T HN 0.690 nan 8.240 nan 0.000 0.625 21 M N 0.308 119.909 119.600 0.001 0.000 2.252 21 M HA 0.331 4.812 4.480 0.002 0.000 0.329 21 M C -0.418 175.970 176.300 0.147 0.000 1.101 21 M CA 0.516 55.873 55.300 0.095 0.000 1.117 21 M CB -0.293 32.417 32.600 0.184 0.000 1.563 21 M HN -0.001 nan 8.290 nan 0.000 0.445 22 T N 1.565 116.251 114.554 0.221 0.000 2.910 22 T HA 0.585 4.936 4.350 0.002 0.000 0.279 22 T C -0.721 174.216 174.700 0.394 0.000 0.989 22 T CA -0.634 61.624 62.100 0.264 0.000 0.968 22 T CB 1.594 70.558 68.868 0.161 0.000 1.135 22 T HN 0.876 nan 8.240 nan 0.000 0.562 23 c N 1.743 120.546 118.600 0.338 0.000 3.029 23 c HA 0.571 5.143 4.570 0.002 0.000 0.396 23 c C -0.666 173.552 174.090 0.213 0.000 1.072 23 c CA -0.527 55.947 56.329 0.242 0.000 1.269 23 c CB -0.525 42.078 42.510 0.154 0.000 1.684 23 c HN 0.831 nan 8.230 nan 0.000 0.510 24 S N 3.037 118.821 115.700 0.141 0.000 2.593 24 S HA 0.917 5.389 4.470 0.002 0.000 0.297 24 S C -0.032 174.626 174.600 0.096 0.000 1.112 24 S CA -0.221 58.051 58.200 0.120 0.000 1.043 24 S CB 1.764 65.014 63.200 0.084 0.000 1.054 24 S HN 1.300 nan 8.310 nan 0.000 0.516 25 A N 1.116 123.994 122.820 0.095 0.000 2.350 25 A HA 0.616 4.938 4.320 0.002 0.000 0.324 25 A C 1.039 178.653 177.584 0.050 0.000 1.118 25 A CA -0.557 51.524 52.037 0.074 0.000 0.783 25 A CB 0.841 19.902 19.000 0.103 0.000 1.236 25 A HN 0.835 nan 8.150 nan 0.000 0.457 26 S N 1.526 117.248 115.700 0.036 0.000 2.368 26 S HA -0.033 4.438 4.470 0.002 0.000 0.224 26 S C 1.206 175.822 174.600 0.028 0.000 1.029 26 S CA 1.647 59.863 58.200 0.027 0.000 0.988 26 S CB -0.287 62.924 63.200 0.019 0.000 0.838 26 S HN 0.611 nan 8.310 nan 0.000 0.462 27 S N 0.206 115.925 115.700 0.031 0.000 2.869 27 S HA 0.619 5.090 4.470 0.002 0.000 0.237 27 S C -0.133 174.493 174.600 0.044 0.000 1.077 27 S CA -0.673 57.547 58.200 0.033 0.000 1.140 27 S CB 0.892 64.111 63.200 0.032 0.000 1.187 27 S HN 0.340 nan 8.310 nan 0.000 0.571 28 S N 0.906 116.634 115.700 0.046 0.000 2.454 28 S HA 0.700 5.172 4.470 0.002 0.000 0.306 28 S C -0.818 173.826 174.600 0.072 0.000 1.100 28 S CA -0.618 57.617 58.200 0.057 0.000 1.087 28 S CB 0.939 64.163 63.200 0.040 0.000 1.019 28 S HN 0.549 nan 8.310 nan 0.000 0.480 29 V N 1.833 121.813 119.914 0.110 0.000 3.001 29 V HA 0.999 5.120 4.120 0.002 0.000 0.314 29 V C -0.640 175.529 176.094 0.126 0.000 1.099 29 V CA -0.882 61.476 62.300 0.097 0.000 0.989 29 V CB 1.916 33.766 31.823 0.046 0.000 1.040 29 V HN 0.827 nan 8.190 nan 0.000 0.434 30 S N 0.876 116.604 115.700 0.047 0.000 2.536 30 S HA 0.777 5.249 4.470 0.002 0.000 0.287 30 S C -1.086 173.476 174.600 -0.063 0.000 1.101 30 S CA -0.715 57.459 58.200 -0.043 0.000 0.950 30 S CB 0.890 64.072 63.200 -0.030 0.000 1.056 30 S HN 1.499 nan 8.310 nan 0.000 0.481 31 Y N 1.368 121.643 120.300 -0.041 0.000 2.900 31 Y HA -0.173 4.378 4.550 0.002 0.000 0.132 31 Y C 0.429 176.050 175.900 -0.465 0.000 1.815 31 Y CA -0.109 57.903 58.100 -0.147 0.000 1.009 31 Y CB -1.561 36.890 38.460 -0.015 0.000 1.622 31 Y HN 0.787 nan 8.280 nan 0.000 0.332 32 I N 0.221 120.476 120.570 -0.525 0.000 2.918 32 I HA 0.656 4.828 4.170 0.002 0.000 0.316 32 I C 0.389 176.106 176.117 -0.668 0.000 1.001 32 I CA -1.263 59.618 61.300 -0.698 0.000 1.142 32 I CB 1.278 38.830 38.000 -0.747 0.000 1.356 32 I HN 0.420 nan 8.210 nan 0.000 0.524 33 H N 0.842 119.819 119.070 -0.155 0.000 2.894 33 H HA 0.514 5.071 4.556 0.002 0.000 0.368 33 H C -1.721 173.415 175.328 -0.321 0.000 1.181 33 H CA -0.322 55.679 56.048 -0.078 0.000 1.146 33 H CB 1.680 31.405 29.762 -0.063 0.000 1.839 33 H HN 0.677 nan 8.280 nan 0.000 0.557 34 W N 0.678 121.892 121.300 -0.144 0.000 3.022 34 W HA 0.448 5.110 4.660 0.004 0.000 0.335 34 W C -1.310 175.101 176.519 -0.180 0.000 1.133 34 W CA -0.532 56.803 57.345 -0.016 0.000 1.219 34 W CB 1.299 30.832 29.460 0.121 0.000 1.409 34 W HN 0.372 nan 8.180 nan 0.000 0.507 35 Y N 1.304 121.952 120.300 0.580 0.000 2.406 35 Y HA 0.317 4.868 4.550 0.003 0.000 0.340 35 Y C 0.016 176.109 175.900 0.321 0.000 0.975 35 Y CA -1.300 57.063 58.100 0.437 0.000 1.056 35 Y CB 2.022 40.715 38.460 0.388 0.000 1.210 35 Y HN 0.294 nan 8.280 nan 0.000 0.448 36 Q N 3.586 123.471 119.800 0.142 0.000 2.274 36 Q HA 0.281 4.623 4.340 0.002 0.000 0.256 36 Q C -1.127 174.783 176.000 -0.149 0.000 0.927 36 Q CA -0.586 55.068 55.803 -0.248 0.000 0.939 36 Q CB 1.202 29.358 28.738 -0.971 0.000 1.201 36 Q HN 0.793 nan 8.270 nan 0.000 0.426 37 Q N 4.110 123.802 119.800 -0.180 0.000 2.347 37 Q HA 0.291 4.632 4.340 0.002 0.000 0.265 37 Q C -1.328 174.582 176.000 -0.149 0.000 1.024 37 Q CA -0.505 55.252 55.803 -0.076 0.000 0.731 37 Q CB 1.188 29.999 28.738 0.122 0.000 1.245 37 Q HN 0.516 nan 8.270 nan 0.000 0.472 38 K N 1.170 121.495 120.400 -0.126 0.000 2.202 38 K HA 0.290 4.611 4.320 0.002 0.000 0.264 38 K C -0.266 176.301 176.600 -0.056 0.000 1.010 38 K CA -0.279 55.950 56.287 -0.096 0.000 0.940 38 K CB 0.972 33.428 32.500 -0.073 0.000 0.983 38 K HN 0.466 nan 8.250 nan 0.000 0.475 39 S N 1.009 116.680 115.700 -0.048 0.000 2.516 39 S HA 0.215 4.686 4.470 0.002 0.000 0.282 39 S C 1.075 175.661 174.600 -0.024 0.000 1.286 39 S CA 0.442 58.624 58.200 -0.031 0.000 1.066 39 S CB 0.630 63.813 63.200 -0.027 0.000 0.884 39 S HN 0.911 nan 8.310 nan 0.000 0.491 40 G N 2.255 111.043 108.800 -0.020 0.000 2.148 40 G HA2 -0.233 3.728 3.960 0.002 0.000 0.254 40 G HA3 -0.233 3.728 3.960 0.002 0.000 0.254 40 G C 0.155 175.045 174.900 -0.018 0.000 0.981 40 G CA 0.377 45.466 45.100 -0.018 0.000 0.670 40 G HN 0.889 nan 8.290 nan 0.000 0.528 41 T N 0.193 114.736 114.554 -0.019 0.000 2.893 41 T HA 0.595 4.946 4.350 0.002 0.000 0.293 41 T C 0.648 175.339 174.700 -0.014 0.000 1.027 41 T CA 0.578 62.670 62.100 -0.014 0.000 0.988 41 T CB 1.051 69.914 68.868 -0.009 0.000 1.043 41 T HN 0.880 nan 8.240 nan 0.000 0.461 42 S N 5.507 121.201 115.700 -0.010 0.000 2.571 42 S HA 0.104 4.576 4.470 0.002 0.000 0.298 42 S C -2.393 172.211 174.600 0.007 0.000 1.280 42 S CA -0.690 57.503 58.200 -0.011 0.000 1.052 42 S CB -0.476 62.727 63.200 0.005 0.000 0.799 42 S HN 0.591 nan 8.310 nan 0.000 0.501 43 P HA 0.227 nan 4.420 nan 0.000 0.267 43 P C -0.341 177.040 177.300 0.136 0.000 1.200 43 P CA -0.048 63.087 63.100 0.057 0.000 0.772 43 P CB 0.434 32.113 31.700 -0.035 0.000 0.855 44 K N 1.482 122.011 120.400 0.215 0.000 2.259 44 K HA 0.416 4.738 4.320 0.002 0.000 0.249 44 K C -0.044 176.875 176.600 0.532 0.000 0.942 44 K CA -0.871 55.602 56.287 0.311 0.000 0.816 44 K CB 1.792 34.440 32.500 0.247 0.000 1.155 44 K HN 0.272 nan 8.250 nan 0.000 0.428 45 R N 1.968 122.783 120.500 0.526 0.000 2.340 45 R HA 0.086 4.427 4.340 0.002 0.000 0.300 45 R C -0.059 176.549 176.300 0.513 0.000 1.069 45 R CA 0.053 56.403 56.100 0.418 0.000 0.984 45 R CB 0.488 30.956 30.300 0.280 0.000 1.003 45 R HN 0.782 nan 8.270 nan 0.000 0.459 46 W N 4.164 125.471 121.300 0.011 0.000 3.330 46 W HA 0.271 4.932 4.660 0.002 0.000 0.243 46 W C -0.093 176.438 176.519 0.021 0.000 0.954 46 W CA 0.002 57.341 57.345 -0.010 0.000 2.074 46 W CB 0.680 30.118 29.460 -0.038 0.000 1.096 46 W HN 0.353 nan 8.180 nan 0.000 0.643 47 I N 0.913 121.645 120.570 0.269 0.000 2.569 47 I HA 0.219 4.391 4.170 0.002 0.000 0.290 47 I C -1.224 175.082 176.117 0.314 0.000 1.088 47 I CA -1.052 60.339 61.300 0.152 0.000 1.047 47 I CB 2.072 40.131 38.000 0.099 0.000 1.237 47 I HN -0.094 nan 8.210 nan 0.000 0.421 48 Y N 3.007 123.431 120.300 0.208 0.000 2.581 48 Y HA 0.588 5.140 4.550 0.003 0.000 0.345 48 Y C -0.623 175.454 175.900 0.295 0.000 1.036 48 Y CA -1.577 56.755 58.100 0.386 0.000 1.042 48 Y CB 1.108 39.767 38.460 0.332 0.000 1.289 48 Y HN 0.524 nan 8.280 nan 0.000 0.471 49 D N 2.219 122.887 120.400 0.446 0.000 2.956 49 D HA -0.177 4.464 4.640 0.002 0.000 0.240 49 D C 0.671 177.152 176.300 0.302 0.000 1.141 49 D CA 1.552 55.758 54.000 0.344 0.000 0.820 49 D CB -1.243 39.724 40.800 0.277 0.000 0.988 49 D HN 0.971 nan 8.370 nan 0.000 0.417 50 T N -2.051 112.616 114.554 0.188 0.000 9.737 50 T HA -0.374 3.978 4.350 0.002 0.000 0.414 50 T C 1.105 175.900 174.700 0.158 0.000 1.480 50 T CA 2.911 65.122 62.100 0.184 0.000 2.467 50 T CB -0.927 68.072 68.868 0.219 0.000 2.947 50 T HN 0.883 nan 8.240 nan 0.000 1.188 51 S N -1.871 113.863 115.700 0.058 0.000 2.671 51 S HA 0.242 4.714 4.470 0.002 0.000 0.231 51 S C -0.469 174.041 174.600 -0.149 0.000 0.882 51 S CA -0.777 57.408 58.200 -0.024 0.000 1.476 51 S CB 0.424 63.633 63.200 0.016 0.000 1.257 51 S HN 0.510 nan 8.310 nan 0.000 0.633 52 K N 2.329 122.520 120.400 -0.348 0.000 2.211 52 K HA 0.530 4.851 4.320 0.002 0.000 0.275 52 K C -0.322 175.958 176.600 -0.532 0.000 1.024 52 K CA -0.584 55.404 56.287 -0.497 0.000 0.887 52 K CB 1.492 33.588 32.500 -0.673 0.000 1.084 52 K HN 0.273 nan 8.250 nan 0.000 0.463 53 L N 2.079 123.133 121.223 -0.281 0.000 2.483 53 L HA 0.047 4.388 4.340 0.002 0.000 0.276 53 L C 0.621 177.430 176.870 -0.102 0.000 1.213 53 L CA 0.296 55.000 54.840 -0.226 0.000 0.843 53 L CB 0.192 42.129 42.059 -0.204 0.000 1.107 53 L HN 0.616 nan 8.230 nan 0.000 0.487 54 T N 1.372 115.868 114.554 -0.095 0.000 2.856 54 T HA 0.015 4.366 4.350 0.002 0.000 0.292 54 T C 0.396 175.056 174.700 -0.066 0.000 0.980 54 T CA -0.283 61.841 62.100 0.039 0.000 1.091 54 T CB 1.145 70.034 68.868 0.035 0.000 0.936 54 T HN 0.645 nan 8.240 nan 0.000 0.503 55 S N 2.344 118.045 115.700 0.001 0.000 3.480 55 S HA 0.160 4.631 4.470 0.002 0.000 0.411 55 S C 1.520 176.088 174.600 -0.053 0.000 1.164 55 S CA 1.217 59.405 58.200 -0.020 0.000 1.084 55 S CB -1.016 62.187 63.200 0.005 0.000 0.759 55 S HN 1.176 nan 8.310 nan 0.000 0.515 56 G N 3.139 111.892 108.800 -0.078 0.000 2.339 56 G HA2 -0.229 3.733 3.960 0.002 0.000 0.209 56 G HA3 -0.229 3.733 3.960 0.002 0.000 0.209 56 G C 0.079 174.876 174.900 -0.172 0.000 1.015 56 G CA -0.216 44.836 45.100 -0.080 0.000 0.635 56 G HN 1.008 nan 8.290 nan 0.000 0.499 57 V N 4.075 123.769 119.914 -0.367 0.000 2.450 57 V HA 0.326 4.448 4.120 0.002 0.000 0.281 57 V C -1.178 174.759 176.094 -0.261 0.000 1.019 57 V CA -0.664 61.248 62.300 -0.647 0.000 1.062 57 V CB 0.656 31.811 31.823 -1.113 0.000 0.979 57 V HN 0.247 nan 8.190 nan 0.000 0.477 58 P HA -0.083 nan 4.420 nan 0.000 0.265 58 P C 0.837 178.207 177.300 0.117 0.000 1.167 58 P CA 0.306 63.468 63.100 0.103 0.000 0.760 58 P CB 0.298 32.169 31.700 0.286 0.000 0.783 59 V N 2.225 122.168 119.914 0.048 0.000 3.510 59 V HA -0.106 4.015 4.120 0.002 0.000 0.270 59 V C 1.883 177.978 176.094 0.001 0.000 1.201 59 V CA 1.121 63.428 62.300 0.012 0.000 1.166 59 V CB -1.506 30.309 31.823 -0.013 0.000 0.825 59 V HN 0.560 nan 8.190 nan 0.000 0.484 60 R N -0.409 120.083 120.500 -0.013 0.000 2.193 60 R HA 0.136 4.477 4.340 0.002 0.000 0.213 60 R C 0.609 176.778 176.300 -0.219 0.000 1.055 60 R CA 0.252 56.268 56.100 -0.141 0.000 0.995 60 R CB -0.357 29.812 30.300 -0.218 0.000 0.893 60 R HN 0.426 nan 8.270 nan 0.000 0.459 61 F N 2.035 121.938 119.950 -0.078 0.000 2.403 61 F HA 0.292 4.821 4.527 0.003 0.000 0.320 61 F C 0.670 176.382 175.800 -0.146 0.000 1.176 61 F CA 0.119 58.052 58.000 -0.111 0.000 1.206 61 F CB 1.252 40.191 39.000 -0.103 0.000 1.235 61 F HN 0.111 nan 8.300 nan 0.000 0.565 62 S N -0.292 115.424 115.700 0.027 0.000 2.602 62 S HA 0.587 5.058 4.470 0.002 0.000 0.301 62 S C -0.917 173.605 174.600 -0.131 0.000 1.091 62 S CA -0.882 57.282 58.200 -0.060 0.000 0.895 62 S CB 0.583 63.746 63.200 -0.061 0.000 1.090 62 S HN 1.033 nan 8.310 nan 0.000 0.449 63 G N 1.025 109.746 108.800 -0.132 0.000 2.461 63 G HA2 0.864 4.825 3.960 0.002 0.000 0.329 63 G HA3 0.864 4.825 3.960 0.002 0.000 0.329 63 G C -0.209 174.679 174.900 -0.020 0.000 1.170 63 G CA -0.235 44.784 45.100 -0.136 0.000 0.935 63 G HN 1.973 nan 8.290 nan 0.000 0.492 64 S N -1.592 114.139 115.700 0.052 0.000 2.694 64 S HA 0.893 5.365 4.470 0.002 0.000 0.273 64 S C -0.001 174.674 174.600 0.125 0.000 1.180 64 S CA 0.349 58.597 58.200 0.079 0.000 0.864 64 S CB 1.134 64.340 63.200 0.009 0.000 1.198 64 S HN 2.667 nan 8.310 nan 0.000 0.499 65 G N -0.126 108.668 108.800 -0.011 0.000 2.434 65 G HA2 0.460 4.421 3.960 0.002 0.000 0.671 65 G HA3 0.460 4.421 3.960 0.002 0.000 0.671 65 G C -0.463 174.163 174.900 -0.457 0.000 1.280 65 G CA 0.320 45.280 45.100 -0.234 0.000 0.975 65 G HN 2.404 nan 8.290 nan 0.000 0.510 66 S N -2.194 113.004 115.700 -0.837 0.000 2.636 66 S HA 0.879 5.351 4.470 0.002 0.000 0.268 66 S C 1.428 175.643 174.600 -0.643 0.000 1.159 66 S CA 0.664 58.470 58.200 -0.657 0.000 0.815 66 S CB 1.133 64.168 63.200 -0.275 0.000 1.130 66 S HN 2.923 nan 8.310 nan 0.000 0.471 67 G N 0.967 109.627 108.800 -0.232 0.000 4.674 67 G HA2 -0.409 3.553 3.960 0.002 0.000 0.322 67 G HA3 -0.409 3.553 3.960 0.002 0.000 0.322 67 G C 0.965 175.859 174.900 -0.011 0.000 1.649 67 G CA 1.899 46.949 45.100 -0.085 0.000 1.604 67 G HN 1.600 nan 8.290 nan 0.000 0.855 68 T N -1.150 113.352 114.554 -0.085 0.000 2.966 68 T HA 0.506 4.858 4.350 0.002 0.000 0.254 68 T C 0.363 175.075 174.700 0.021 0.000 0.961 68 T CA 1.487 63.594 62.100 0.012 0.000 0.915 68 T CB 0.073 68.941 68.868 0.001 0.000 1.186 68 T HN 0.915 nan 8.240 nan 0.000 0.505 69 S N 0.643 116.247 115.700 -0.159 0.000 2.594 69 S HA 0.760 5.231 4.470 0.002 0.000 0.296 69 S C -1.753 172.687 174.600 -0.266 0.000 1.124 69 S CA -0.544 57.608 58.200 -0.080 0.000 1.011 69 S CB 0.588 63.753 63.200 -0.057 0.000 1.016 69 S HN 0.287 nan 8.310 nan 0.000 0.485 70 Y N 1.355 121.724 120.300 0.116 0.000 2.833 70 Y HA 0.802 5.353 4.550 0.003 0.000 0.319 70 Y C 0.177 176.215 175.900 0.231 0.000 1.254 70 Y CA -0.612 57.593 58.100 0.174 0.000 1.138 70 Y CB 1.761 40.371 38.460 0.250 0.000 1.352 70 Y HN 0.779 nan 8.280 nan 0.000 0.546 71 S N 0.021 115.968 115.700 0.411 0.000 2.658 71 S HA 0.377 4.848 4.470 0.002 0.000 0.312 71 S C -1.785 172.632 174.600 -0.306 0.000 1.006 71 S CA -0.866 57.397 58.200 0.104 0.000 0.855 71 S CB 0.258 63.485 63.200 0.044 0.000 1.053 71 S HN 0.782 nan 8.310 nan 0.000 0.455 72 L N 1.947 122.649 121.223 -0.868 0.000 2.456 72 L HA 0.852 5.193 4.340 0.002 0.000 0.257 72 L C -0.501 176.134 176.870 -0.391 0.000 1.162 72 L CA 0.250 54.566 54.840 -0.873 0.000 0.808 72 L CB 1.573 42.862 42.059 -1.283 0.000 1.136 72 L HN 1.007 nan 8.230 nan 0.000 0.466 73 T N 3.046 117.443 114.554 -0.261 0.000 3.291 73 T HA 0.434 4.785 4.350 0.002 0.000 0.344 73 T C -1.158 173.434 174.700 -0.181 0.000 1.293 73 T CA -0.353 61.642 62.100 -0.174 0.000 1.108 73 T CB 1.226 70.014 68.868 -0.134 0.000 1.231 73 T HN 0.263 nan 8.240 nan 0.000 0.474 74 I N 2.807 123.243 120.570 -0.223 0.000 2.405 74 I HA 0.391 4.562 4.170 0.002 0.000 0.280 74 I C 0.068 176.049 176.117 -0.226 0.000 1.027 74 I CA -0.616 60.474 61.300 -0.349 0.000 1.161 74 I CB 0.871 38.586 38.000 -0.476 0.000 1.300 74 I HN 0.405 nan 8.210 nan 0.000 0.463 75 N N 4.229 122.812 118.700 -0.195 0.000 2.401 75 N HA 0.344 5.085 4.740 0.002 0.000 0.255 75 N C -0.711 174.717 175.510 -0.138 0.000 1.110 75 N CA 0.412 53.382 53.050 -0.134 0.000 0.949 75 N CB 0.266 38.691 38.487 -0.102 0.000 1.110 75 N HN 0.615 nan 8.380 nan 0.000 0.490 76 T N 1.907 116.394 114.554 -0.113 0.000 2.702 76 T HA -0.221 4.131 4.350 0.002 0.000 0.487 76 T C 0.080 174.697 174.700 -0.138 0.000 0.797 76 T CA 0.208 62.248 62.100 -0.099 0.000 2.578 76 T CB -1.006 67.816 68.868 -0.077 0.000 1.695 76 T HN 0.532 nan 8.240 nan 0.000 0.564 77 M N 2.069 121.598 119.600 -0.119 0.000 2.207 77 M HA 0.279 4.760 4.480 0.002 0.000 0.311 77 M C 0.398 176.655 176.300 -0.072 0.000 1.127 77 M CA 0.530 55.758 55.300 -0.119 0.000 1.181 77 M CB 0.539 33.099 32.600 -0.067 0.000 1.409 77 M HN 0.500 nan 8.290 nan 0.000 0.461 78 E N 0.335 120.511 120.200 -0.039 0.000 2.445 78 E HA 0.452 4.803 4.350 0.002 0.000 0.273 78 E C 0.213 176.830 176.600 0.029 0.000 0.961 78 E CA -0.183 56.217 56.400 0.000 0.000 0.807 78 E CB 1.401 31.113 29.700 0.019 0.000 1.362 78 E HN 0.752 nan 8.360 nan 0.000 0.453 79 A N 0.990 123.826 122.820 0.026 0.000 1.859 79 A HA -0.237 4.084 4.320 0.002 0.000 0.217 79 A C 1.251 178.863 177.584 0.047 0.000 1.198 79 A CA 2.306 54.357 52.037 0.025 0.000 0.629 79 A CB -0.744 18.266 19.000 0.017 0.000 0.830 79 A HN 0.624 nan 8.150 nan 0.000 0.446 80 E N -0.007 120.238 120.200 0.075 0.000 2.438 80 E HA 0.040 4.391 4.350 0.002 0.000 0.192 80 E C 0.048 176.745 176.600 0.162 0.000 1.110 80 E CA 0.564 57.025 56.400 0.101 0.000 0.893 80 E CB -0.127 29.640 29.700 0.112 0.000 0.990 80 E HN 0.461 nan 8.360 nan 0.000 0.490 81 D N 1.128 121.631 120.400 0.172 0.000 2.349 81 D HA 0.091 4.732 4.640 0.002 0.000 0.215 81 D C 0.148 176.587 176.300 0.231 0.000 1.016 81 D CA 0.135 54.306 54.000 0.285 0.000 0.870 81 D CB 0.145 41.074 40.800 0.214 0.000 0.917 81 D HN 0.296 nan 8.370 nan 0.000 0.524 82 A N 0.569 123.450 122.820 0.101 0.000 2.484 82 A HA 0.567 4.889 4.320 0.002 0.000 0.268 82 A C 0.353 177.893 177.584 -0.073 0.000 1.114 82 A CA 0.491 52.543 52.037 0.025 0.000 0.780 82 A CB -0.148 18.855 19.000 0.004 0.000 1.061 82 A HN 0.194 nan 8.150 nan 0.000 0.505 83 A N 2.260 124.962 122.820 -0.198 0.000 2.361 83 A HA 0.680 5.002 4.320 0.002 0.000 0.297 83 A C -0.272 176.964 177.584 -0.580 0.000 1.036 83 A CA -0.309 51.506 52.037 -0.370 0.000 0.589 83 A CB -0.051 18.685 19.000 -0.441 0.000 1.418 83 A HN 0.962 nan 8.150 nan 0.000 0.539 84 T N 0.738 114.940 114.554 -0.587 0.000 2.867 84 T HA 0.628 4.979 4.350 0.002 0.000 0.282 84 T C -1.243 172.992 174.700 -0.775 0.000 1.000 84 T CA 0.270 62.008 62.100 -0.603 0.000 1.042 84 T CB 0.488 69.048 68.868 -0.514 0.000 0.973 84 T HN 0.373 nan 8.240 nan 0.000 0.465 85 Y N 1.334 121.546 120.300 -0.147 0.000 2.328 85 Y HA 0.421 4.972 4.550 0.002 0.000 0.333 85 Y C -0.644 175.309 175.900 0.088 0.000 0.958 85 Y CA -1.121 57.027 58.100 0.080 0.000 1.167 85 Y CB 0.923 39.516 38.460 0.222 0.000 1.151 85 Y HN 0.607 nan 8.280 nan 0.000 0.470 86 Y N 2.834 123.394 120.300 0.434 0.000 2.342 86 Y HA 0.367 4.919 4.550 0.003 0.000 0.338 86 Y C 0.734 176.768 175.900 0.223 0.000 0.965 86 Y CA -1.296 56.992 58.100 0.313 0.000 1.159 86 Y CB 0.718 39.359 38.460 0.302 0.000 1.157 86 Y HN 0.740 nan 8.280 nan 0.000 0.486 87 c N 3.109 121.636 118.600 -0.121 0.000 2.639 87 c HA 0.617 5.188 4.570 0.002 0.000 0.360 87 c C -0.224 173.752 174.090 -0.190 0.000 1.351 87 c CA -0.329 55.541 56.329 -0.765 0.000 2.408 87 c CB 1.010 42.691 42.510 -1.382 0.000 2.517 87 c HN 0.895 nan 8.230 nan 0.000 0.696 88 Q N 1.460 121.075 119.800 -0.307 0.000 2.403 88 Q HA 0.386 4.728 4.340 0.002 0.000 0.267 88 Q C -1.498 174.355 176.000 -0.246 0.000 0.991 88 Q CA -0.079 55.559 55.803 -0.275 0.000 0.906 88 Q CB 2.150 30.710 28.738 -0.296 0.000 1.422 88 Q HN 1.029 nan 8.270 nan 0.000 0.400 89 Q N 1.630 121.291 119.800 -0.231 0.000 2.385 89 Q HA 0.619 4.960 4.340 0.002 0.000 0.262 89 Q C -0.515 175.519 176.000 0.057 0.000 1.050 89 Q CA -0.398 55.339 55.803 -0.111 0.000 0.903 89 Q CB 1.436 30.102 28.738 -0.120 0.000 1.325 89 Q HN 0.686 nan 8.270 nan 0.000 0.485 90 W N 0.234 121.521 121.300 -0.021 0.000 0.769 90 W HA 0.191 4.852 4.660 0.000 0.000 0.170 90 W C 0.566 177.123 176.519 0.064 0.000 0.681 90 W CA 0.073 57.437 57.345 0.032 0.000 0.897 90 W CB 0.141 29.643 29.460 0.069 0.000 0.745 90 W HN 0.913 nan 8.180 nan 0.000 0.363 91 S N 0.093 115.944 115.700 0.252 0.000 2.382 91 S HA -0.000 4.471 4.470 0.002 0.000 0.228 91 S C 0.895 175.607 174.600 0.186 0.000 1.027 91 S CA 1.509 59.817 58.200 0.181 0.000 0.991 91 S CB 0.084 63.352 63.200 0.113 0.000 0.823 91 S HN -0.026 nan 8.310 nan 0.000 0.469 92 S N -0.114 115.700 115.700 0.191 0.000 2.704 92 S HA 0.587 5.058 4.470 0.002 0.000 0.305 92 S C -1.035 173.737 174.600 0.286 0.000 1.107 92 S CA -0.657 57.658 58.200 0.192 0.000 0.993 92 S CB 1.271 64.537 63.200 0.110 0.000 1.110 92 S HN 0.621 nan 8.310 nan 0.000 0.534 93 H N 1.499 120.659 119.070 0.151 0.000 2.469 93 H HA 0.601 5.158 4.556 0.002 0.000 0.342 93 H C -2.261 173.097 175.328 0.050 0.000 1.115 93 H CA -1.372 54.765 56.048 0.148 0.000 1.204 93 H CB 0.894 30.778 29.762 0.204 0.000 1.492 93 H HN 0.362 nan 8.280 nan 0.000 0.499 94 P HA 0.152 nan 4.420 nan 0.000 0.282 94 P C -0.673 176.309 177.300 -0.531 0.000 1.287 94 P CA -0.866 61.662 63.100 -0.953 0.000 0.792 94 P CB 0.915 32.140 31.700 -0.793 0.000 1.163 95 Q N 0.271 119.596 119.800 -0.792 0.000 2.631 95 Q HA 0.355 4.696 4.340 0.002 0.000 0.210 95 Q C -0.506 175.248 176.000 -0.410 0.000 1.094 95 Q CA 0.177 55.572 55.803 -0.679 0.000 1.055 95 Q CB -0.709 27.369 28.738 -1.101 0.000 1.261 95 Q HN 0.647 nan 8.270 nan 0.000 0.615 96 T N -2.666 111.677 114.554 -0.351 0.000 3.047 96 T HA 0.623 4.975 4.350 0.002 0.000 0.340 96 T C -0.762 173.820 174.700 -0.196 0.000 1.421 96 T CA -0.809 61.199 62.100 -0.155 0.000 1.090 96 T CB 0.213 69.022 68.868 -0.097 0.000 1.292 96 T HN 0.439 nan 8.240 nan 0.000 0.480 97 F N 0.416 120.293 119.950 -0.122 0.000 2.535 97 F HA 0.818 5.346 4.527 0.002 0.000 0.367 97 F C 1.432 177.213 175.800 -0.032 0.000 1.096 97 F CA -0.864 57.091 58.000 -0.076 0.000 1.088 97 F CB 0.969 39.901 39.000 -0.113 0.000 1.387 97 F HN 0.960 nan 8.300 nan 0.000 0.494 98 G N -0.800 108.159 108.800 0.265 0.000 2.521 98 G HA2 0.420 4.381 3.960 0.002 0.000 0.323 98 G HA3 0.420 4.381 3.960 0.002 0.000 0.323 98 G C 0.766 175.807 174.900 0.236 0.000 1.211 98 G CA -0.353 44.851 45.100 0.174 0.000 0.979 98 G HN 0.842 nan 8.290 nan 0.000 0.490 99 G N -1.118 107.774 108.800 0.154 0.000 2.450 99 G HA2 0.402 4.363 3.960 0.002 0.000 0.220 99 G HA3 0.402 4.363 3.960 0.002 0.000 0.220 99 G C 1.035 176.027 174.900 0.154 0.000 1.130 99 G CA 1.188 46.369 45.100 0.135 0.000 0.760 99 G HN 2.070 nan 8.290 nan 0.000 0.557 100 G N -2.783 106.075 108.800 0.096 0.000 2.587 100 G HA2 0.311 4.272 3.960 0.002 0.000 0.686 100 G HA3 0.311 4.272 3.960 0.002 0.000 0.686 100 G C -0.734 174.118 174.900 -0.081 0.000 1.236 100 G CA -0.328 44.657 45.100 -0.192 0.000 0.820 100 G HN 0.712 nan 8.290 nan 0.000 0.645 101 T N 1.192 115.680 114.554 -0.111 0.000 2.937 101 T HA 0.510 4.862 4.350 0.002 0.000 0.297 101 T C -0.143 174.523 174.700 -0.056 0.000 0.991 101 T CA -0.673 61.428 62.100 0.003 0.000 0.990 101 T CB 1.790 70.745 68.868 0.144 0.000 0.991 101 T HN 0.658 nan 8.240 nan 0.000 0.440 102 K N 3.050 123.421 120.400 -0.048 0.000 2.262 102 K HA 0.462 4.783 4.320 0.002 0.000 0.282 102 K C -0.709 175.889 176.600 -0.003 0.000 1.066 102 K CA -0.777 55.466 56.287 -0.072 0.000 0.901 102 K CB 0.562 33.031 32.500 -0.051 0.000 1.089 102 K HN 0.346 nan 8.250 nan 0.000 0.476 103 L N 4.307 125.523 121.223 -0.012 0.000 2.276 103 L HA 0.258 4.600 4.340 0.002 0.000 0.286 103 L C -0.789 176.109 176.870 0.046 0.000 1.061 103 L CA 0.465 55.349 54.840 0.074 0.000 0.807 103 L CB 0.946 43.123 42.059 0.196 0.000 1.177 103 L HN 0.617 nan 8.230 nan 0.000 0.429 104 E N 5.166 125.411 120.200 0.075 0.000 2.248 104 E HA 0.345 4.696 4.350 0.002 0.000 0.267 104 E C -0.856 175.800 176.600 0.092 0.000 0.877 104 E CA -1.014 55.438 56.400 0.087 0.000 0.759 104 E CB 1.958 31.741 29.700 0.138 0.000 1.182 104 E HN 0.432 nan 8.360 nan 0.000 0.418 105 I N 3.641 124.246 120.570 0.058 0.000 2.664 105 I HA -0.044 4.127 4.170 0.002 0.000 0.284 105 I C 0.534 176.655 176.117 0.008 0.000 1.154 105 I CA 0.449 61.759 61.300 0.017 0.000 1.402 105 I CB -0.786 37.197 38.000 -0.029 0.000 1.395 105 I HN 0.499 nan 8.210 nan 0.000 0.545 106 L N 8.908 130.119 121.223 -0.020 0.000 2.417 106 L HA 0.368 4.710 4.340 0.002 0.000 0.268 106 L C 0.519 177.176 176.870 -0.355 0.000 1.158 106 L CA 0.002 54.768 54.840 -0.123 0.000 0.819 106 L CB 0.324 42.377 42.059 -0.010 0.000 1.112 106 L HN 0.824 nan 8.230 nan 0.000 0.458 107 R N 3.156 123.218 120.500 -0.730 0.000 2.844 107 R HA 0.753 5.094 4.340 0.002 0.000 0.264 107 R C -1.520 174.546 176.300 -0.391 0.000 1.077 107 R CA -0.634 55.145 56.100 -0.534 0.000 0.953 107 R CB 0.853 30.850 30.300 -0.504 0.000 1.272 107 R HN 0.526 nan 8.270 nan 0.000 0.447 108 A N 1.475 124.179 122.820 -0.193 0.000 2.395 108 A HA 0.262 4.583 4.320 0.002 0.000 0.286 108 A C -0.800 176.811 177.584 0.046 0.000 1.193 108 A CA -0.274 51.732 52.037 -0.051 0.000 0.852 108 A CB -0.557 18.428 19.000 -0.024 0.000 1.118 108 A HN 0.608 nan 8.150 nan 0.000 0.524 109 D N 1.378 121.859 120.400 0.134 0.000 2.836 109 D HA 0.241 4.883 4.640 0.002 0.000 0.220 109 D C 0.325 176.766 176.300 0.235 0.000 1.094 109 D CA 2.152 56.303 54.000 0.251 0.000 0.820 109 D CB 0.323 41.234 40.800 0.185 0.000 1.171 109 D HN 0.770 nan 8.370 nan 0.000 0.507 110 A N 1.614 124.638 122.820 0.341 0.000 2.381 110 A HA 0.703 5.025 4.320 0.002 0.000 0.299 110 A C -0.375 177.427 177.584 0.363 0.000 1.049 110 A CA -0.605 51.603 52.037 0.285 0.000 0.715 110 A CB 1.494 20.630 19.000 0.228 0.000 1.222 110 A HN 0.594 nan 8.150 nan 0.000 0.428 111 A N 4.277 127.259 122.820 0.270 0.000 2.401 111 A HA 0.673 4.994 4.320 0.002 0.000 0.259 111 A C -2.152 175.515 177.584 0.139 0.000 1.103 111 A CA -1.255 50.934 52.037 0.253 0.000 0.789 111 A CB -0.462 18.644 19.000 0.177 0.000 1.035 111 A HN 0.612 nan 8.150 nan 0.000 0.491 112 P HA 0.073 nan 4.420 nan 0.000 0.266 112 P C -0.344 176.977 177.300 0.034 0.000 1.195 112 P CA 0.339 63.444 63.100 0.009 0.000 0.768 112 P CB 0.214 31.764 31.700 -0.250 0.000 0.838 113 T N 2.617 117.213 114.554 0.070 0.000 2.794 113 T HA 0.250 4.601 4.350 0.002 0.000 0.304 113 T C 0.419 175.145 174.700 0.043 0.000 0.973 113 T CA -0.373 61.756 62.100 0.049 0.000 0.972 113 T CB -0.041 68.862 68.868 0.058 0.000 0.952 113 T HN 0.079 nan 8.240 nan 0.000 0.509 114 V N 3.499 123.413 119.914 -0.000 0.000 2.546 114 V HA 0.467 4.588 4.120 0.002 0.000 0.284 114 V C 0.472 176.546 176.094 -0.032 0.000 1.050 114 V CA -0.284 62.002 62.300 -0.023 0.000 0.981 114 V CB 1.534 33.306 31.823 -0.086 0.000 0.990 114 V HN 0.854 nan 8.190 nan 0.000 0.474 115 S N 3.985 119.671 115.700 -0.023 0.000 2.549 115 S HA 0.715 5.186 4.470 0.002 0.000 0.280 115 S C -0.810 173.579 174.600 -0.351 0.000 1.109 115 S CA -0.432 57.667 58.200 -0.168 0.000 0.905 115 S CB 1.906 65.099 63.200 -0.012 0.000 1.081 115 S HN 0.641 nan 8.310 nan 0.000 0.477 116 I N 2.432 122.611 120.570 -0.651 0.000 2.545 116 I HA 0.623 4.794 4.170 0.002 0.000 0.292 116 I C -1.935 173.614 176.117 -0.948 0.000 1.040 116 I CA -0.941 60.014 61.300 -0.575 0.000 1.068 116 I CB 1.116 38.930 38.000 -0.310 0.000 1.251 116 I HN 0.579 nan 8.210 nan 0.000 0.424 117 F N 7.127 126.875 119.950 -0.337 0.000 2.529 117 F HA 0.539 5.067 4.527 0.003 0.000 0.320 117 F C -2.356 173.150 175.800 -0.490 0.000 1.118 117 F CA -2.085 55.686 58.000 -0.382 0.000 0.915 117 F CB 1.713 40.526 39.000 -0.312 0.000 1.161 117 F HN 0.221 nan 8.300 nan 0.000 0.445 118 P HA 0.296 nan 4.420 nan 0.000 0.285 118 P C -2.615 174.623 177.300 -0.103 0.000 1.259 118 P CA -1.665 61.263 63.100 -0.287 0.000 0.794 118 P CB 0.343 31.986 31.700 -0.095 0.000 0.940 119 P HA -0.065 nan 4.420 nan 0.000 0.263 119 P C 0.148 177.388 177.300 -0.099 0.000 1.168 119 P CA 0.611 63.582 63.100 -0.215 0.000 0.759 119 P CB -0.011 31.423 31.700 -0.445 0.000 0.782 120 S N 1.339 116.986 115.700 -0.089 0.000 2.576 120 S HA 0.024 4.495 4.470 0.002 0.000 0.272 120 S C 1.442 176.027 174.600 -0.025 0.000 1.352 120 S CA 0.090 58.263 58.200 -0.044 0.000 1.021 120 S CB 0.266 63.433 63.200 -0.056 0.000 0.887 120 S HN 0.533 nan 8.310 nan 0.000 0.542 121 S N 0.591 116.294 115.700 0.004 0.000 2.447 121 S HA -0.119 4.352 4.470 0.002 0.000 0.233 121 S C 1.191 175.792 174.600 0.002 0.000 1.006 121 S CA 0.873 59.084 58.200 0.018 0.000 0.957 121 S CB -0.579 62.641 63.200 0.033 0.000 0.773 121 S HN 0.767 nan 8.310 nan 0.000 0.507 122 E N 1.680 121.872 120.200 -0.012 0.000 2.107 122 E HA -0.080 4.271 4.350 0.002 0.000 0.191 122 E C 2.184 178.767 176.600 -0.027 0.000 0.982 122 E CA 1.130 57.519 56.400 -0.017 0.000 0.809 122 E CB -0.386 29.301 29.700 -0.022 0.000 0.756 122 E HN 0.725 nan 8.360 nan 0.000 0.459 123 Q N 0.443 120.216 119.800 -0.045 0.000 2.020 123 Q HA -0.172 4.170 4.340 0.002 0.000 0.202 123 Q C 2.116 178.087 176.000 -0.049 0.000 0.982 123 Q CA 1.357 57.123 55.803 -0.061 0.000 0.838 123 Q CB -0.142 28.538 28.738 -0.097 0.000 0.899 123 Q HN 0.277 nan 8.270 nan 0.000 0.423 124 L N 0.004 121.202 121.223 -0.042 0.000 2.013 124 L HA -0.216 4.125 4.340 0.002 0.000 0.212 124 L C 2.163 179.036 176.870 0.006 0.000 1.073 124 L CA 1.547 56.382 54.840 -0.008 0.000 0.753 124 L CB -0.869 41.208 42.059 0.030 0.000 0.890 124 L HN 0.193 nan 8.230 nan 0.000 0.432 125 T N -0.759 113.798 114.554 0.004 0.000 3.423 125 T HA -0.090 4.261 4.350 0.002 0.000 0.266 125 T C 1.129 175.827 174.700 -0.003 0.000 1.208 125 T CA 1.008 63.111 62.100 0.004 0.000 1.017 125 T CB -0.255 68.614 68.868 0.003 0.000 0.916 125 T HN 0.320 nan 8.240 nan 0.000 0.572 126 S N -1.314 114.382 115.700 -0.007 0.000 2.822 126 S HA 0.413 4.885 4.470 0.002 0.000 0.251 126 S C 1.423 176.016 174.600 -0.011 0.000 0.946 126 S CA -0.068 58.126 58.200 -0.011 0.000 1.377 126 S CB 0.969 64.158 63.200 -0.019 0.000 1.230 126 S HN 0.564 nan 8.310 nan 0.000 0.671 127 G N 1.214 110.010 108.800 -0.006 0.000 2.195 127 G HA2 -0.137 3.825 3.960 0.002 0.000 0.246 127 G HA3 -0.137 3.825 3.960 0.002 0.000 0.246 127 G C 0.297 175.190 174.900 -0.011 0.000 0.984 127 G CA -0.144 44.956 45.100 0.000 0.000 0.633 127 G HN 0.903 nan 8.290 nan 0.000 0.525 128 G N -0.557 108.221 108.800 -0.036 0.000 2.461 128 G HA2 0.880 4.842 3.960 0.002 0.000 0.329 128 G HA3 0.880 4.842 3.960 0.002 0.000 0.329 128 G C -0.346 174.486 174.900 -0.113 0.000 1.170 128 G CA 0.052 45.113 45.100 -0.065 0.000 0.935 128 G HN 1.668 nan 8.290 nan 0.000 0.492 129 A N 0.255 122.971 122.820 -0.174 0.000 2.456 129 A HA 0.706 5.027 4.320 0.002 0.000 0.288 129 A C -0.547 176.834 177.584 -0.339 0.000 1.042 129 A CA -0.454 51.383 52.037 -0.334 0.000 0.738 129 A CB 1.564 20.240 19.000 -0.541 0.000 1.266 129 A HN 0.766 nan 8.150 nan 0.000 0.407 130 S N 1.098 116.599 115.700 -0.332 0.000 2.596 130 S HA 0.551 5.023 4.470 0.002 0.000 0.318 130 S C -0.408 174.001 174.600 -0.318 0.000 1.097 130 S CA -0.414 57.608 58.200 -0.296 0.000 1.080 130 S CB 1.311 64.383 63.200 -0.213 0.000 0.991 130 S HN 0.733 nan 8.310 nan 0.000 0.471 131 V N 4.294 123.989 119.914 -0.365 0.000 2.383 131 V HA 0.437 4.558 4.120 0.002 0.000 0.275 131 V C -0.088 175.953 176.094 -0.087 0.000 1.036 131 V CA -0.678 61.472 62.300 -0.249 0.000 0.889 131 V CB 1.287 32.934 31.823 -0.292 0.000 0.985 131 V HN 0.612 nan 8.190 nan 0.000 0.459 132 V N 4.113 124.044 119.914 0.028 0.000 2.394 132 V HA 0.333 4.455 4.120 0.002 0.000 0.282 132 V C -0.034 176.121 176.094 0.102 0.000 1.031 132 V CA -0.371 61.933 62.300 0.006 0.000 0.881 132 V CB 1.585 33.252 31.823 -0.260 0.000 0.982 132 V HN 1.000 nan 8.190 nan 0.000 0.451 133 c N 6.656 125.333 118.600 0.129 0.000 2.301 133 c HA 0.634 5.206 4.570 0.002 0.000 0.323 133 c C -0.466 173.638 174.090 0.022 0.000 1.265 133 c CA -0.716 55.605 56.329 -0.012 0.000 1.503 133 c CB -0.207 42.200 42.510 -0.171 0.000 2.195 133 c HN 0.673 nan 8.230 nan 0.000 0.477 134 F N 6.142 126.154 119.950 0.103 0.000 2.405 134 F HA 0.490 5.018 4.527 0.002 0.000 0.355 134 F C 0.372 176.176 175.800 0.006 0.000 1.121 134 F CA -0.899 57.147 58.000 0.076 0.000 1.112 134 F CB 0.915 40.015 39.000 0.167 0.000 1.126 134 F HN 0.311 nan 8.300 nan 0.000 0.481 135 L N 4.731 126.072 121.223 0.197 0.000 2.371 135 L HA 0.378 4.719 4.340 0.002 0.000 0.262 135 L C -0.348 176.668 176.870 0.243 0.000 1.054 135 L CA -0.331 54.563 54.840 0.090 0.000 0.924 135 L CB 0.174 42.168 42.059 -0.107 0.000 1.295 135 L HN 0.554 nan 8.230 nan 0.000 0.441 136 N N 3.157 121.973 118.700 0.193 0.000 2.530 136 N HA 0.193 4.934 4.740 0.002 0.000 0.277 136 N C -0.205 175.451 175.510 0.244 0.000 1.168 136 N CA -0.643 52.504 53.050 0.162 0.000 0.979 136 N CB 0.495 39.016 38.487 0.056 0.000 1.141 136 N HN 0.478 nan 8.380 nan 0.000 0.459 137 N N 1.263 120.038 118.700 0.125 0.000 2.586 137 N HA -0.217 4.524 4.740 0.002 0.000 0.282 137 N C -1.457 174.171 175.510 0.196 0.000 1.171 137 N CA 0.799 53.894 53.050 0.074 0.000 0.733 137 N CB -1.495 37.029 38.487 0.061 0.000 0.910 137 N HN 0.412 nan 8.380 nan 0.000 0.548 138 F N -1.458 118.553 119.950 0.101 0.000 2.578 138 F HA 0.726 5.255 4.527 0.002 0.000 0.311 138 F C -0.900 175.073 175.800 0.289 0.000 1.094 138 F CA -1.428 56.627 58.000 0.091 0.000 0.923 138 F CB 1.199 40.067 39.000 -0.221 0.000 1.230 138 F HN 0.057 nan 8.300 nan 0.000 0.450 139 Y N 4.393 124.910 120.300 0.362 0.000 2.409 139 Y HA 0.612 5.164 4.550 0.002 0.000 0.343 139 Y C -2.413 173.759 175.900 0.454 0.000 0.973 139 Y CA -2.353 55.967 58.100 0.367 0.000 1.064 139 Y CB 2.436 41.036 38.460 0.234 0.000 1.207 139 Y HN 0.480 nan 8.280 nan 0.000 0.452 140 P HA -0.002 nan 4.420 nan 0.000 0.291 140 P C -0.351 176.784 177.300 -0.275 0.000 1.287 140 P CA 0.151 62.975 63.100 -0.460 0.000 0.767 140 P CB 0.810 32.381 31.700 -0.215 0.000 1.290 141 K N -1.321 118.642 120.400 -0.728 0.000 2.296 141 K HA 0.040 4.361 4.320 0.002 0.000 0.200 141 K C 0.048 176.617 176.600 -0.053 0.000 1.048 141 K CA 0.545 56.290 56.287 -0.902 0.000 0.966 141 K CB -0.538 30.994 32.500 -1.614 0.000 0.754 141 K HN 0.200 nan 8.250 nan 0.000 0.466 142 D N 1.715 122.103 120.400 -0.020 0.000 2.458 142 D HA 0.160 4.802 4.640 0.002 0.000 0.243 142 D C -0.307 176.149 176.300 0.260 0.000 1.146 142 D CA 0.531 54.589 54.000 0.096 0.000 0.877 142 D CB 0.701 41.516 40.800 0.025 0.000 1.176 142 D HN 0.093 nan 8.370 nan 0.000 0.461 143 I N 2.300 123.007 120.570 0.229 0.000 2.828 143 I HA 0.178 4.350 4.170 0.002 0.000 0.295 143 I C -1.575 174.631 176.117 0.149 0.000 1.459 143 I CA -0.574 60.790 61.300 0.106 0.000 1.015 143 I CB 2.136 39.990 38.000 -0.243 0.000 1.345 143 I HN 0.233 nan 8.210 nan 0.000 0.449 144 N N 4.237 122.972 118.700 0.058 0.000 2.314 144 N HA 0.579 5.320 4.740 0.002 0.000 0.304 144 N C -1.271 174.231 175.510 -0.013 0.000 1.073 144 N CA -0.355 52.732 53.050 0.062 0.000 0.822 144 N CB 3.268 41.783 38.487 0.047 0.000 1.280 144 N HN 0.304 nan 8.380 nan 0.000 0.489 145 V N 1.349 121.261 119.914 -0.003 0.000 2.588 145 V HA 0.413 4.534 4.120 0.002 0.000 0.304 145 V C -0.887 175.185 176.094 -0.037 0.000 1.042 145 V CA -0.597 61.655 62.300 -0.079 0.000 0.877 145 V CB 1.930 33.679 31.823 -0.123 0.000 0.996 145 V HN 0.544 nan 8.190 nan 0.000 0.425 146 K N 5.164 125.494 120.400 -0.116 0.000 2.397 146 K HA 0.451 4.772 4.320 0.002 0.000 0.253 146 K C -1.863 174.648 176.600 -0.148 0.000 0.932 146 K CA -0.573 55.691 56.287 -0.039 0.000 0.795 146 K CB 1.589 34.074 32.500 -0.025 0.000 1.159 146 K HN 0.673 nan 8.250 nan 0.000 0.424 147 W N 2.959 124.268 121.300 0.016 0.000 2.469 147 W HA 0.398 5.059 4.660 0.002 0.000 0.320 147 W C -0.139 176.401 176.519 0.035 0.000 1.086 147 W CA -0.500 56.866 57.345 0.035 0.000 1.211 147 W CB 1.343 30.827 29.460 0.041 0.000 1.298 147 W HN 0.209 nan 8.180 nan 0.000 0.525 148 K N 3.877 124.438 120.400 0.270 0.000 2.604 148 K HA 0.359 4.680 4.320 0.002 0.000 0.247 148 K C -1.287 175.406 176.600 0.155 0.000 0.956 148 K CA -0.903 55.479 56.287 0.158 0.000 0.896 148 K CB 1.377 33.919 32.500 0.070 0.000 1.131 148 K HN 0.196 nan 8.250 nan 0.000 0.440 149 I N 3.434 124.055 120.570 0.085 0.000 2.312 149 I HA 0.043 4.214 4.170 0.002 0.000 0.291 149 I C 0.017 176.035 176.117 -0.164 0.000 1.031 149 I CA -0.160 61.076 61.300 -0.106 0.000 1.293 149 I CB 0.648 38.520 38.000 -0.213 0.000 1.403 149 I HN 0.579 nan 8.210 nan 0.000 0.484 150 D N 6.069 126.343 120.400 -0.211 0.000 2.802 150 D HA -0.204 4.437 4.640 0.002 0.000 0.229 150 D C 1.365 177.634 176.300 -0.051 0.000 1.203 150 D CA 1.311 55.245 54.000 -0.111 0.000 0.712 150 D CB -0.710 40.071 40.800 -0.031 0.000 0.973 150 D HN 1.128 nan 8.370 nan 0.000 0.407 151 G N -0.481 108.294 108.800 -0.041 0.000 2.205 151 G HA2 -0.360 3.602 3.960 0.002 0.000 0.269 151 G HA3 -0.360 3.602 3.960 0.002 0.000 0.269 151 G C 0.442 175.342 174.900 -0.001 0.000 0.977 151 G CA 0.876 45.966 45.100 -0.016 0.000 0.652 151 G HN 0.697 nan 8.290 nan 0.000 0.539 152 S N -0.357 115.343 115.700 0.000 0.000 2.501 152 S HA 0.516 4.988 4.470 0.002 0.000 0.301 152 S C 0.093 174.712 174.600 0.032 0.000 1.096 152 S CA -0.267 57.941 58.200 0.013 0.000 1.063 152 S CB 1.412 64.619 63.200 0.010 0.000 1.042 152 S HN 0.514 nan 8.310 nan 0.000 0.494 153 E N 2.336 122.560 120.200 0.040 0.000 2.415 153 E HA 0.159 4.511 4.350 0.002 0.000 0.260 153 E C -0.257 176.381 176.600 0.063 0.000 1.016 153 E CA -0.048 56.389 56.400 0.061 0.000 0.924 153 E CB 0.454 30.183 29.700 0.049 0.000 0.961 153 E HN 0.329 nan 8.360 nan 0.000 0.459 154 R N 3.078 123.637 120.500 0.098 0.000 2.670 154 R HA 0.235 4.577 4.340 0.002 0.000 0.289 154 R C -0.131 176.220 176.300 0.085 0.000 0.965 154 R CA -0.205 55.939 56.100 0.074 0.000 0.899 154 R CB 1.254 31.587 30.300 0.056 0.000 1.173 154 R HN 0.696 nan 8.270 nan 0.000 0.456 155 Q N 1.451 121.278 119.800 0.045 0.000 2.471 155 Q HA 0.207 4.549 4.340 0.002 0.000 0.259 155 Q C -0.483 175.526 176.000 0.015 0.000 0.850 155 Q CA 0.080 55.912 55.803 0.048 0.000 0.981 155 Q CB 0.644 29.410 28.738 0.046 0.000 1.180 155 Q HN 0.598 nan 8.270 nan 0.000 0.571 156 N N 0.161 118.858 118.700 -0.005 0.000 2.479 156 N HA 0.443 5.184 4.740 0.002 0.000 0.285 156 N C 0.507 175.979 175.510 -0.063 0.000 1.075 156 N CA 0.632 53.669 53.050 -0.022 0.000 0.967 156 N CB 1.288 39.769 38.487 -0.011 0.000 1.137 156 N HN 0.250 nan 8.380 nan 0.000 0.472 157 G N -0.593 108.162 108.800 -0.076 0.000 2.179 157 G HA2 -0.222 3.740 3.960 0.002 0.000 0.220 157 G HA3 -0.222 3.740 3.960 0.002 0.000 0.220 157 G C -0.482 174.310 174.900 -0.179 0.000 0.990 157 G CA -0.293 44.735 45.100 -0.121 0.000 0.646 157 G HN 0.506 nan 8.290 nan 0.000 0.517 158 V N 1.633 121.461 119.914 -0.143 0.000 2.427 158 V HA 0.733 4.854 4.120 0.002 0.000 0.286 158 V C 0.288 176.359 176.094 -0.037 0.000 1.034 158 V CA -0.442 61.775 62.300 -0.138 0.000 0.893 158 V CB 1.625 33.398 31.823 -0.084 0.000 0.982 158 V HN 0.289 nan 8.190 nan 0.000 0.452 159 L N 5.556 126.763 121.223 -0.027 0.000 2.441 159 L HA 0.556 4.898 4.340 0.002 0.000 0.270 159 L C -0.631 176.252 176.870 0.021 0.000 0.973 159 L CA -0.558 54.289 54.840 0.011 0.000 0.842 159 L CB 2.100 44.157 42.059 -0.004 0.000 1.239 159 L HN 0.565 nan 8.230 nan 0.000 0.406 160 N N 1.160 119.878 118.700 0.030 0.000 2.482 160 N HA 0.505 5.246 4.740 0.002 0.000 0.279 160 N C -0.681 174.811 175.510 -0.031 0.000 1.182 160 N CA -0.425 52.576 53.050 -0.082 0.000 0.969 160 N CB 2.032 40.392 38.487 -0.210 0.000 1.201 160 N HN 0.344 nan 8.380 nan 0.000 0.523 161 S N 0.417 116.014 115.700 -0.173 0.000 2.357 161 S HA 0.225 4.697 4.470 0.002 0.000 0.209 161 S C -1.437 173.177 174.600 0.023 0.000 0.981 161 S CA -0.672 57.552 58.200 0.039 0.000 1.106 161 S CB -0.001 63.229 63.200 0.050 0.000 1.266 161 S HN 0.364 nan 8.310 nan 0.000 0.410 162 W N 3.415 124.771 121.300 0.094 0.000 2.251 162 W HA 0.278 4.939 4.660 0.002 0.000 0.329 162 W C 1.031 177.596 176.519 0.077 0.000 1.234 162 W CA -0.509 56.897 57.345 0.103 0.000 1.228 162 W CB 1.132 30.646 29.460 0.090 0.000 1.135 162 W HN 0.582 nan 8.180 nan 0.000 0.576 163 T N -0.799 113.920 114.554 0.276 0.000 2.874 163 T HA 0.174 4.525 4.350 0.002 0.000 0.281 163 T C -0.021 174.799 174.700 0.201 0.000 0.994 163 T CA -0.860 61.338 62.100 0.164 0.000 1.015 163 T CB 1.593 70.496 68.868 0.059 0.000 1.028 163 T HN 0.182 nan 8.240 nan 0.000 0.523 164 D N 0.621 121.085 120.400 0.107 0.000 2.358 164 D HA 0.104 4.746 4.640 0.002 0.000 0.244 164 D C 0.398 176.662 176.300 -0.060 0.000 1.163 164 D CA -0.242 53.808 54.000 0.083 0.000 0.945 164 D CB 0.631 41.452 40.800 0.034 0.000 1.152 164 D HN 0.665 nan 8.370 nan 0.000 0.451 165 Q N 1.165 120.853 119.800 -0.187 0.000 2.436 165 Q HA -0.126 4.216 4.340 0.002 0.000 0.326 165 Q C -0.429 175.398 176.000 -0.289 0.000 1.079 165 Q CA 0.209 55.706 55.803 -0.509 0.000 1.049 165 Q CB 0.345 28.853 28.738 -0.383 0.000 1.047 165 Q HN 0.245 nan 8.270 nan 0.000 0.386 166 D N 1.991 122.210 120.400 -0.303 0.000 2.458 166 D HA -0.051 4.590 4.640 0.002 0.000 0.243 166 D C -0.465 175.755 176.300 -0.133 0.000 1.146 166 D CA 0.094 53.989 54.000 -0.174 0.000 0.877 166 D CB 0.702 41.409 40.800 -0.155 0.000 1.176 166 D HN 0.454 nan 8.370 nan 0.000 0.461 167 S N 3.803 119.448 115.700 -0.091 0.000 4.139 167 S HA 0.250 4.722 4.470 0.002 0.000 0.215 167 S C 0.569 175.138 174.600 -0.052 0.000 1.390 167 S CA -0.485 57.677 58.200 -0.064 0.000 0.885 167 S CB 0.342 63.514 63.200 -0.046 0.000 1.560 167 S HN 0.462 nan 8.310 nan 0.000 0.449 168 K N 0.927 121.292 120.400 -0.058 0.000 2.084 168 K HA 0.035 4.356 4.320 0.002 0.000 0.146 168 K C -0.586 175.986 176.600 -0.047 0.000 2.005 168 K CA 1.085 57.345 56.287 -0.045 0.000 1.016 168 K CB 0.338 32.812 32.500 -0.044 0.000 1.999 168 K HN 0.686 nan 8.250 nan 0.000 0.451 169 D N -2.271 118.092 120.400 -0.062 0.000 2.599 169 D HA 0.055 4.696 4.640 0.002 0.000 0.472 169 D C -0.394 175.856 176.300 -0.082 0.000 1.161 169 D CA 0.544 54.508 54.000 -0.060 0.000 1.048 169 D CB -0.361 40.413 40.800 -0.042 0.000 1.602 169 D HN -0.114 nan 8.370 nan 0.000 0.380 170 S N 0.305 115.940 115.700 -0.109 0.000 3.549 170 S HA -0.180 4.291 4.470 0.002 0.000 0.366 170 S C 0.789 175.307 174.600 -0.136 0.000 1.012 170 S CA 1.154 59.267 58.200 -0.143 0.000 1.141 170 S CB -2.368 60.769 63.200 -0.105 0.000 0.910 170 S HN 0.878 nan 8.310 nan 0.000 0.471 171 T N -1.677 112.771 114.554 -0.176 0.000 2.865 171 T HA 0.714 5.066 4.350 0.002 0.000 0.302 171 T C 0.221 174.586 174.700 -0.557 0.000 1.078 171 T CA -0.317 61.690 62.100 -0.156 0.000 0.942 171 T CB 0.579 69.397 68.868 -0.084 0.000 1.387 171 T HN 0.270 nan 8.240 nan 0.000 0.557 172 Y N -1.594 118.469 120.300 -0.395 0.000 2.944 172 Y HA 0.708 5.260 4.550 0.002 0.000 0.312 172 Y C 0.355 175.940 175.900 -0.525 0.000 1.417 172 Y CA -0.875 56.910 58.100 -0.524 0.000 1.105 172 Y CB 2.027 40.001 38.460 -0.810 0.000 1.364 172 Y HN 0.823 nan 8.280 nan 0.000 0.540 173 S N 0.289 115.897 115.700 -0.153 0.000 2.611 173 S HA 0.654 5.126 4.470 0.002 0.000 0.268 173 S C -1.715 172.994 174.600 0.182 0.000 1.156 173 S CA -0.841 57.394 58.200 0.058 0.000 0.817 173 S CB 2.091 65.291 63.200 -0.000 0.000 1.122 173 S HN 0.513 nan 8.310 nan 0.000 0.466 174 M N 1.912 121.598 119.600 0.143 0.000 2.578 174 M HA 0.519 5.000 4.480 0.002 0.000 0.276 174 M C -1.879 174.406 176.300 -0.025 0.000 1.245 174 M CA -0.407 54.797 55.300 -0.160 0.000 0.871 174 M CB 2.306 34.657 32.600 -0.414 0.000 1.722 174 M HN 0.832 nan 8.290 nan 0.000 0.473 175 S N 0.936 116.593 115.700 -0.073 0.000 2.619 175 S HA 0.611 5.082 4.470 0.002 0.000 0.280 175 S C -1.209 173.390 174.600 -0.001 0.000 1.150 175 S CA -0.645 57.627 58.200 0.120 0.000 0.978 175 S CB 1.936 65.329 63.200 0.321 0.000 1.041 175 S HN 0.590 nan 8.310 nan 0.000 0.485 176 S N 2.083 117.822 115.700 0.066 0.000 2.451 176 S HA 0.773 5.245 4.470 0.002 0.000 0.301 176 S C -0.718 174.031 174.600 0.248 0.000 1.116 176 S CA -0.342 57.961 58.200 0.171 0.000 1.093 176 S CB 0.790 64.176 63.200 0.310 0.000 1.017 176 S HN 0.838 nan 8.310 nan 0.000 0.482 177 T N 4.664 119.273 114.554 0.091 0.000 2.841 177 T HA 0.445 4.797 4.350 0.002 0.000 0.285 177 T C -1.019 173.509 174.700 -0.285 0.000 0.991 177 T CA -0.516 61.543 62.100 -0.068 0.000 0.966 177 T CB 1.267 70.082 68.868 -0.088 0.000 0.962 177 T HN 0.467 nan 8.240 nan 0.000 0.438 178 L N 3.312 124.177 121.223 -0.596 0.000 2.265 178 L HA 0.599 4.941 4.340 0.002 0.000 0.289 178 L C -0.392 176.207 176.870 -0.452 0.000 1.033 178 L CA 0.203 54.612 54.840 -0.719 0.000 0.814 178 L CB 1.019 42.281 42.059 -1.329 0.000 1.203 178 L HN 0.642 nan 8.230 nan 0.000 0.423 179 T N 6.548 120.921 114.554 -0.302 0.000 2.770 179 T HA 0.656 5.007 4.350 0.002 0.000 0.283 179 T C -0.340 174.261 174.700 -0.165 0.000 0.988 179 T CA -0.266 61.703 62.100 -0.218 0.000 0.957 179 T CB 0.710 69.484 68.868 -0.157 0.000 0.930 179 T HN 0.434 nan 8.240 nan 0.000 0.443 180 L N 2.108 123.245 121.223 -0.144 0.000 2.309 180 L HA 0.645 4.987 4.340 0.002 0.000 0.261 180 L C 0.901 177.751 176.870 -0.034 0.000 1.021 180 L CA -1.347 53.457 54.840 -0.060 0.000 0.823 180 L CB 1.998 44.057 42.059 -0.000 0.000 1.366 180 L HN 0.608 nan 8.230 nan 0.000 0.423 181 T N -3.161 111.401 114.554 0.014 0.000 2.868 181 T HA 0.120 4.472 4.350 0.002 0.000 0.292 181 T C 0.826 175.567 174.700 0.069 0.000 1.028 181 T CA -0.536 61.579 62.100 0.025 0.000 1.059 181 T CB 1.391 70.278 68.868 0.032 0.000 0.991 181 T HN 0.703 nan 8.240 nan 0.000 0.531 182 K N 0.669 121.108 120.400 0.065 0.000 2.063 182 K HA -0.183 4.138 4.320 0.002 0.000 0.208 182 K C 1.439 178.138 176.600 0.164 0.000 1.048 182 K CA 1.912 58.273 56.287 0.123 0.000 0.928 182 K CB -0.299 32.252 32.500 0.085 0.000 0.713 182 K HN 0.681 nan 8.250 nan 0.000 0.442 183 D N 0.674 121.136 120.400 0.103 0.000 2.087 183 D HA -0.219 4.422 4.640 0.002 0.000 0.192 183 D C 1.850 178.213 176.300 0.105 0.000 0.993 183 D CA 1.422 55.470 54.000 0.081 0.000 0.828 183 D CB -0.412 40.417 40.800 0.048 0.000 0.968 183 D HN 0.361 nan 8.370 nan 0.000 0.448 184 E N 0.460 120.736 120.200 0.127 0.000 2.114 184 E HA -0.274 4.078 4.350 0.002 0.000 0.199 184 E C 2.140 178.921 176.600 0.302 0.000 1.008 184 E CA 1.272 57.778 56.400 0.178 0.000 0.810 184 E CB -0.621 29.169 29.700 0.151 0.000 0.739 184 E HN 0.500 nan 8.360 nan 0.000 0.456 185 Y N 0.858 121.259 120.300 0.168 0.000 2.337 185 Y HA 0.076 4.628 4.550 0.003 0.000 0.293 185 Y C 1.716 177.777 175.900 0.269 0.000 1.123 185 Y CA 1.662 59.914 58.100 0.254 0.000 1.201 185 Y CB -0.017 38.505 38.460 0.103 0.000 1.011 185 Y HN 0.075 nan 8.280 nan 0.000 0.545 186 E N 0.898 121.115 120.200 0.027 0.000 2.204 186 E HA -0.189 4.162 4.350 0.002 0.000 0.194 186 E C 1.366 177.887 176.600 -0.130 0.000 0.989 186 E CA 1.065 57.394 56.400 -0.119 0.000 0.824 186 E CB -0.227 29.474 29.700 0.001 0.000 0.756 186 E HN 0.609 nan 8.360 nan 0.000 0.477 187 R N 0.779 121.219 120.500 -0.100 0.000 2.547 187 R HA 0.101 4.443 4.340 0.002 0.000 0.258 187 R C -0.110 175.876 176.300 -0.522 0.000 1.115 187 R CA 0.186 56.135 56.100 -0.253 0.000 1.152 187 R CB -0.036 30.115 30.300 -0.249 0.000 1.221 187 R HN 0.072 nan 8.270 nan 0.000 0.539 188 H N -0.739 118.225 119.070 -0.177 0.000 3.037 188 H HA 0.159 4.717 4.556 0.002 0.000 0.355 188 H C -0.542 174.552 175.328 -0.390 0.000 1.263 188 H CA -0.854 55.029 56.048 -0.276 0.000 1.129 188 H CB 1.936 31.495 29.762 -0.338 0.000 1.861 188 H HN 0.049 nan 8.280 nan 0.000 0.546 189 N N 0.323 118.854 118.700 -0.282 0.000 2.564 189 N HA -0.073 4.668 4.740 0.002 0.000 0.202 189 N C -0.085 175.162 175.510 -0.438 0.000 1.052 189 N CA 0.362 53.221 53.050 -0.317 0.000 0.872 189 N CB 0.805 39.167 38.487 -0.208 0.000 1.303 189 N HN 0.343 nan 8.380 nan 0.000 0.440 190 S N 0.585 116.011 115.700 -0.457 0.000 2.622 190 S HA 0.356 4.827 4.470 0.002 0.000 0.283 190 S C -1.461 172.925 174.600 -0.357 0.000 1.197 190 S CA -0.653 57.329 58.200 -0.364 0.000 1.146 190 S CB -0.419 62.664 63.200 -0.195 0.000 1.007 190 S HN 0.156 nan 8.310 nan 0.000 0.478 191 Y N 3.226 123.495 120.300 -0.053 0.000 2.350 191 Y HA 0.468 5.019 4.550 0.003 0.000 0.340 191 Y C 1.293 177.354 175.900 0.269 0.000 1.006 191 Y CA -0.377 57.844 58.100 0.201 0.000 1.166 191 Y CB 1.460 40.188 38.460 0.446 0.000 1.168 191 Y HN 0.667 nan 8.280 nan 0.000 0.502 192 T N 0.125 114.879 114.554 0.334 0.000 2.926 192 T HA 0.665 5.016 4.350 0.002 0.000 0.289 192 T C -1.131 173.525 174.700 -0.074 0.000 1.054 192 T CA -0.813 61.367 62.100 0.134 0.000 1.015 192 T CB 1.781 70.678 68.868 0.047 0.000 1.167 192 T HN 0.708 nan 8.240 nan 0.000 0.526 193 c N 1.312 119.756 118.600 -0.261 0.000 2.535 193 c HA 0.676 5.248 4.570 0.002 0.000 0.319 193 c C -0.949 172.937 174.090 -0.341 0.000 1.171 193 c CA -0.323 55.669 56.329 -0.562 0.000 1.394 193 c CB 0.555 42.632 42.510 -0.722 0.000 1.990 193 c HN 1.016 nan 8.230 nan 0.000 0.466 194 E N 3.121 123.124 120.200 -0.327 0.000 2.191 194 E HA 0.561 4.912 4.350 0.002 0.000 0.263 194 E C -0.789 175.703 176.600 -0.180 0.000 0.881 194 E CA -0.233 56.051 56.400 -0.192 0.000 0.757 194 E CB 1.881 31.507 29.700 -0.122 0.000 1.147 194 E HN 0.778 nan 8.360 nan 0.000 0.414 195 A N 3.151 125.881 122.820 -0.150 0.000 2.322 195 A HA 0.342 4.663 4.320 0.002 0.000 0.327 195 A C -0.113 177.423 177.584 -0.081 0.000 1.394 195 A CA -0.470 51.480 52.037 -0.146 0.000 0.921 195 A CB 0.510 19.405 19.000 -0.174 0.000 1.153 195 A HN 0.427 nan 8.150 nan 0.000 0.523 196 T N 3.621 118.142 114.554 -0.056 0.000 2.728 196 T HA 0.382 4.734 4.350 0.002 0.000 0.296 196 T C -0.400 174.327 174.700 0.044 0.000 0.940 196 T CA 0.303 62.398 62.100 -0.009 0.000 1.013 196 T CB -0.222 68.642 68.868 -0.007 0.000 0.912 196 T HN 0.709 nan 8.240 nan 0.000 0.484 197 H N 2.137 121.162 119.070 -0.076 0.000 2.894 197 H HA 0.269 4.827 4.556 0.002 0.000 0.367 197 H C 0.924 176.239 175.328 -0.021 0.000 1.144 197 H CA -0.762 55.244 56.048 -0.071 0.000 1.180 197 H CB 1.538 31.225 29.762 -0.125 0.000 1.758 197 H HN 0.545 nan 8.280 nan 0.000 0.541 198 K N 1.192 121.235 120.400 -0.595 0.000 2.184 198 K HA -0.184 4.138 4.320 0.002 0.000 0.210 198 K C 1.100 177.503 176.600 -0.328 0.000 1.048 198 K CA 2.439 58.467 56.287 -0.431 0.000 0.931 198 K CB -0.157 32.101 32.500 -0.403 0.000 0.718 198 K HN 0.626 nan 8.250 nan 0.000 0.465 199 T N -1.884 112.418 114.554 -0.419 0.000 3.393 199 T HA 0.219 4.570 4.350 0.002 0.000 0.248 199 T C 0.013 174.693 174.700 -0.034 0.000 0.992 199 T CA -0.088 61.936 62.100 -0.126 0.000 0.929 199 T CB 0.134 69.007 68.868 0.008 0.000 1.065 199 T HN 0.138 nan 8.240 nan 0.000 0.597 200 S N -0.645 115.026 115.700 -0.048 0.000 2.710 200 S HA 0.330 4.802 4.470 0.002 0.000 0.274 200 S C 0.655 175.241 174.600 -0.023 0.000 1.029 200 S CA -0.051 58.138 58.200 -0.018 0.000 0.864 200 S CB 0.511 63.713 63.200 0.003 0.000 1.103 200 S HN 0.344 nan 8.310 nan 0.000 0.460 201 T N 0.675 115.220 114.554 -0.015 0.000 3.031 201 T HA 0.175 4.526 4.350 0.002 0.000 0.254 201 T C 0.970 175.664 174.700 -0.010 0.000 1.060 201 T CA 0.755 62.847 62.100 -0.013 0.000 1.135 201 T CB -0.503 68.358 68.868 -0.011 0.000 0.896 201 T HN 1.029 nan 8.240 nan 0.000 0.472 202 S N 3.760 119.455 115.700 -0.008 0.000 2.414 202 S HA 0.354 4.826 4.470 0.002 0.000 0.290 202 S C -2.547 172.048 174.600 -0.009 0.000 1.160 202 S CA -1.436 56.759 58.200 -0.008 0.000 1.069 202 S CB 0.011 63.208 63.200 -0.006 0.000 1.012 202 S HN 0.194 nan 8.310 nan 0.000 0.510 203 P HA 0.256 nan 4.420 nan 0.000 0.271 203 P C -0.604 176.676 177.300 -0.033 0.000 1.218 203 P CA -0.551 62.534 63.100 -0.024 0.000 0.780 203 P CB 0.355 32.035 31.700 -0.032 0.000 0.901 204 I N 2.838 123.382 120.570 -0.043 0.000 2.379 204 I HA 0.027 4.198 4.170 0.002 0.000 0.290 204 I C 0.503 176.575 176.117 -0.075 0.000 1.063 204 I CA -0.192 61.078 61.300 -0.050 0.000 1.351 204 I CB 0.453 38.425 38.000 -0.048 0.000 1.410 204 I HN 0.112 nan 8.210 nan 0.000 0.505 205 V N 4.543 124.419 119.914 -0.062 0.000 2.370 205 V HA 0.611 4.732 4.120 0.002 0.000 0.279 205 V C -0.099 175.953 176.094 -0.070 0.000 1.029 205 V CA -0.661 61.596 62.300 -0.071 0.000 0.870 205 V CB 1.009 32.804 31.823 -0.047 0.000 0.984 205 V HN 0.555 nan 8.190 nan 0.000 0.451 206 K N 3.632 123.973 120.400 -0.097 0.000 2.471 206 K HA 0.728 5.049 4.320 0.002 0.000 0.252 206 K C -0.710 175.858 176.600 -0.054 0.000 0.938 206 K CA -0.112 56.125 56.287 -0.083 0.000 0.796 206 K CB 2.336 34.766 32.500 -0.117 0.000 1.161 206 K HN 1.125 nan 8.250 nan 0.000 0.425 207 S N 2.091 117.808 115.700 0.028 0.000 2.588 207 S HA 0.747 5.219 4.470 0.002 0.000 0.269 207 S C -0.921 173.841 174.600 0.270 0.000 1.157 207 S CA -0.993 57.308 58.200 0.167 0.000 0.824 207 S CB 1.341 64.616 63.200 0.125 0.000 1.126 207 S HN 0.528 nan 8.310 nan 0.000 0.464 208 F N -0.219 119.765 119.950 0.058 0.000 2.629 208 F HA 0.825 5.354 4.527 0.002 0.000 0.316 208 F C -1.294 174.563 175.800 0.095 0.000 1.081 208 F CA -1.089 56.948 58.000 0.063 0.000 0.954 208 F CB 1.425 40.467 39.000 0.069 0.000 1.337 208 F HN 0.519 nan 8.300 nan 0.000 0.474 209 N N 1.495 120.069 118.700 -0.210 0.000 2.314 209 N HA 0.397 5.138 4.740 0.002 0.000 0.304 209 N C 0.122 175.448 175.510 -0.306 0.000 1.073 209 N CA -0.820 52.029 53.050 -0.336 0.000 0.822 209 N CB 2.397 40.794 38.487 -0.149 0.000 1.280 209 N HN 0.705 nan 8.380 nan 0.000 0.489 210 R N 0.681 120.984 120.500 -0.328 0.000 2.092 210 R HA 0.075 4.417 4.340 0.002 0.000 0.231 210 R C 1.016 177.282 176.300 -0.056 0.000 1.119 210 R CA 0.983 56.992 56.100 -0.152 0.000 0.970 210 R CB -0.108 30.087 30.300 -0.175 0.000 0.864 210 R HN 0.680 nan 8.270 nan 0.000 0.440 211 A N 0.000 122.775 122.820 -0.076 0.000 2.254 211 A HA 0.000 4.321 4.320 0.002 0.000 0.244 211 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 211 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486