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 3ejz_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 0.000 176.275 176.300 -0.042 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 1 D CB 0.000 40.755 40.800 -0.074 0.000 0.688 2 I N 1.039 121.581 120.570 -0.047 0.000 2.710 2 I HA 0.090 4.261 4.170 0.002 0.000 0.286 2 I C 0.503 176.595 176.117 -0.042 0.000 1.181 2 I CA -0.308 60.970 61.300 -0.036 0.000 1.430 2 I CB 0.425 38.399 38.000 -0.042 0.000 1.367 2 I HN 0.320 nan 8.210 nan 0.000 0.577 3 V N 7.880 127.781 119.914 -0.021 0.000 2.370 3 V HA 0.314 4.436 4.120 0.002 0.000 0.279 3 V C 0.307 176.397 176.094 -0.006 0.000 1.029 3 V CA -0.630 61.663 62.300 -0.013 0.000 0.870 3 V CB 1.379 33.201 31.823 -0.000 0.000 0.984 3 V HN 0.405 nan 8.190 nan 0.000 0.451 4 L N 4.878 126.096 121.223 -0.008 0.000 2.275 4 L HA 0.560 4.901 4.340 0.002 0.000 0.288 4 L C 0.214 177.102 176.870 0.030 0.000 1.046 4 L CA -0.096 54.743 54.840 -0.002 0.000 0.805 4 L CB 1.473 43.508 42.059 -0.040 0.000 1.193 4 L HN 0.509 nan 8.230 nan 0.000 0.426 5 T N 2.693 117.272 114.554 0.042 0.000 2.786 5 T HA 0.327 4.678 4.350 0.002 0.000 0.283 5 T C -0.423 174.323 174.700 0.077 0.000 0.992 5 T CA -0.634 61.500 62.100 0.056 0.000 0.954 5 T CB 1.252 70.148 68.868 0.047 0.000 0.934 5 T HN 0.477 nan 8.240 nan 0.000 0.440 6 Q N 1.780 121.634 119.800 0.090 0.000 2.256 6 Q HA 0.398 4.740 4.340 0.002 0.000 0.254 6 Q C 1.068 177.130 176.000 0.102 0.000 0.916 6 Q CA -0.519 55.358 55.803 0.123 0.000 0.932 6 Q CB 1.771 30.599 28.738 0.150 0.000 1.207 6 Q HN 0.645 nan 8.270 nan 0.000 0.426 7 S N 3.009 118.776 115.700 0.111 0.000 2.472 7 S HA -0.028 4.444 4.470 0.002 0.000 0.213 7 S C -1.512 173.126 174.600 0.063 0.000 1.064 7 S CA 0.563 58.811 58.200 0.080 0.000 1.144 7 S CB -0.676 62.572 63.200 0.079 0.000 1.085 7 S HN 0.540 nan 8.310 nan 0.000 0.405 8 P HA 0.332 nan 4.420 nan 0.000 0.276 8 P C -0.151 177.177 177.300 0.048 0.000 1.253 8 P CA 0.122 63.250 63.100 0.046 0.000 0.766 8 P CB 0.970 32.695 31.700 0.042 0.000 0.845 9 A N 4.816 127.658 122.820 0.036 0.000 1.902 9 A HA -0.030 4.291 4.320 0.002 0.000 0.217 9 A C 0.931 178.531 177.584 0.026 0.000 1.181 9 A CA 1.301 53.356 52.037 0.029 0.000 0.623 9 A CB -0.514 18.498 19.000 0.020 0.000 0.818 9 A HN 0.570 nan 8.150 nan 0.000 0.443 10 I N -0.929 119.658 120.570 0.028 0.000 2.769 10 I HA 0.525 4.696 4.170 0.002 0.000 0.298 10 I C -0.614 175.530 176.117 0.045 0.000 1.128 10 I CA -0.608 60.714 61.300 0.037 0.000 1.031 10 I CB 2.112 40.131 38.000 0.031 0.000 1.235 10 I HN 0.520 nan 8.210 nan 0.000 0.423 11 M N 2.303 121.939 119.600 0.059 0.000 2.534 11 M HA 0.661 5.142 4.480 0.002 0.000 0.280 11 M C -1.769 174.578 176.300 0.078 0.000 1.217 11 M CA -0.460 54.876 55.300 0.060 0.000 0.893 11 M CB 2.461 35.088 32.600 0.044 0.000 1.730 11 M HN 0.324 nan 8.290 nan 0.000 0.483 12 S N 0.932 116.681 115.700 0.081 0.000 2.566 12 S HA 1.026 5.497 4.470 0.002 0.000 0.298 12 S C -1.144 173.490 174.600 0.057 0.000 1.083 12 S CA -0.489 57.769 58.200 0.097 0.000 0.978 12 S CB 2.018 65.315 63.200 0.163 0.000 1.073 12 S HN 1.100 nan 8.310 nan 0.000 0.491 13 A N 1.011 123.854 122.820 0.038 0.000 2.547 13 A HA 0.705 5.026 4.320 0.002 0.000 0.300 13 A C -0.529 177.050 177.584 -0.009 0.000 1.061 13 A CA -0.487 51.556 52.037 0.009 0.000 0.808 13 A CB 0.226 19.223 19.000 -0.005 0.000 1.304 13 A HN 1.172 nan 8.150 nan 0.000 0.393 14 A N 2.824 125.632 122.820 -0.019 0.000 2.425 14 A HA 0.658 4.980 4.320 0.002 0.000 0.242 14 A C -2.023 175.543 177.584 -0.030 0.000 1.077 14 A CA -1.237 50.780 52.037 -0.033 0.000 0.781 14 A CB -0.456 18.523 19.000 -0.036 0.000 1.020 14 A HN 0.504 nan 8.150 nan 0.000 0.494 15 P HA 0.108 nan 4.420 nan 0.000 0.248 15 P C 0.611 177.893 177.300 -0.030 0.000 1.553 15 P CA 1.527 64.611 63.100 -0.026 0.000 0.901 15 P CB -0.288 31.400 31.700 -0.021 0.000 1.816 16 G N -1.244 107.535 108.800 -0.035 0.000 3.988 16 G HA2 -0.023 3.938 3.960 0.002 0.000 0.195 16 G HA3 -0.023 3.938 3.960 0.002 0.000 0.195 16 G C -0.240 174.636 174.900 -0.040 0.000 1.060 16 G CA -0.289 44.790 45.100 -0.036 0.000 0.847 16 G HN 0.132 nan 8.290 nan 0.000 0.515 17 D N 0.899 121.273 120.400 -0.043 0.000 2.358 17 D HA 0.331 4.973 4.640 0.002 0.000 0.244 17 D C 0.143 176.401 176.300 -0.070 0.000 1.163 17 D CA 0.169 54.141 54.000 -0.048 0.000 0.945 17 D CB 1.338 42.113 40.800 -0.041 0.000 1.152 17 D HN 0.085 nan 8.370 nan 0.000 0.451 18 K N 0.644 121.000 120.400 -0.074 0.000 2.211 18 K HA 0.392 4.713 4.320 0.002 0.000 0.275 18 K C -1.188 175.346 176.600 -0.109 0.000 1.024 18 K CA -0.600 55.626 56.287 -0.102 0.000 0.887 18 K CB 0.820 33.268 32.500 -0.087 0.000 1.084 18 K HN 0.082 nan 8.250 nan 0.000 0.463 19 V N 3.529 123.352 119.914 -0.152 0.000 2.472 19 V HA 0.323 4.445 4.120 0.002 0.000 0.290 19 V C -0.432 175.566 176.094 -0.160 0.000 1.037 19 V CA -0.423 61.791 62.300 -0.144 0.000 0.908 19 V CB 1.801 33.530 31.823 -0.157 0.000 0.985 19 V HN 0.849 nan 8.190 nan 0.000 0.454 20 T N 6.573 121.060 114.554 -0.112 0.000 2.985 20 T HA 0.516 4.868 4.350 0.002 0.000 0.315 20 T C -0.331 174.332 174.700 -0.061 0.000 1.001 20 T CA -0.457 61.584 62.100 -0.097 0.000 1.016 20 T CB 0.777 69.607 68.868 -0.063 0.000 0.993 20 T HN 0.671 nan 8.240 nan 0.000 0.454 21 M N 0.940 120.493 119.600 -0.079 0.000 2.762 21 M HA 0.814 5.295 4.480 0.002 0.000 0.306 21 M C -0.778 175.575 176.300 0.089 0.000 1.223 21 M CA -0.714 54.588 55.300 0.004 0.000 0.896 21 M CB 1.838 34.442 32.600 0.007 0.000 1.684 21 M HN 0.198 nan 8.290 nan 0.000 0.491 22 T N 0.667 115.333 114.554 0.187 0.000 2.893 22 T HA 0.458 4.809 4.350 0.002 0.000 0.293 22 T C -1.677 173.217 174.700 0.323 0.000 1.027 22 T CA -0.483 61.762 62.100 0.242 0.000 0.988 22 T CB 1.611 70.564 68.868 0.142 0.000 1.043 22 T HN 0.806 nan 8.240 nan 0.000 0.461 23 c N 3.352 122.168 118.600 0.360 0.000 2.322 23 c HA 0.770 5.341 4.570 0.002 0.000 0.324 23 c C -0.063 174.142 174.090 0.191 0.000 1.249 23 c CA -0.269 56.194 56.329 0.222 0.000 1.453 23 c CB -0.629 41.923 42.510 0.070 0.000 2.145 23 c HN 0.868 nan 8.230 nan 0.000 0.466 24 S N 3.366 119.141 115.700 0.126 0.000 2.482 24 S HA 0.859 5.331 4.470 0.002 0.000 0.303 24 S C -0.278 174.367 174.600 0.074 0.000 1.091 24 S CA -0.402 57.863 58.200 0.109 0.000 1.057 24 S CB 1.635 64.884 63.200 0.081 0.000 1.031 24 S HN 1.067 nan 8.310 nan 0.000 0.485 25 A N 1.505 124.372 122.820 0.079 0.000 2.355 25 A HA 0.654 4.976 4.320 0.002 0.000 0.324 25 A C 1.114 178.720 177.584 0.038 0.000 1.117 25 A CA -0.471 51.593 52.037 0.045 0.000 0.785 25 A CB 0.870 19.896 19.000 0.044 0.000 1.254 25 A HN 0.864 nan 8.150 nan 0.000 0.453 26 S N 1.157 116.870 115.700 0.022 0.000 2.383 26 S HA -0.026 4.445 4.470 0.002 0.000 0.227 26 S C 1.028 175.640 174.600 0.020 0.000 1.026 26 S CA 1.584 59.795 58.200 0.018 0.000 0.981 26 S CB -0.334 62.873 63.200 0.010 0.000 0.818 26 S HN 0.714 nan 8.310 nan 0.000 0.472 27 S N 0.241 115.954 115.700 0.021 0.000 2.788 27 S HA 0.628 5.099 4.470 0.002 0.000 0.291 27 S C -0.362 174.260 174.600 0.037 0.000 1.061 27 S CA -0.793 57.422 58.200 0.025 0.000 0.923 27 S CB 1.046 64.259 63.200 0.021 0.000 1.339 27 S HN 0.287 nan 8.310 nan 0.000 0.591 28 S N 1.046 116.769 115.700 0.039 0.000 2.508 28 S HA 0.671 5.143 4.470 0.002 0.000 0.284 28 S C -0.414 174.222 174.600 0.060 0.000 1.192 28 S CA -0.640 57.593 58.200 0.056 0.000 1.070 28 S CB 0.777 64.005 63.200 0.047 0.000 1.004 28 S HN 0.589 nan 8.310 nan 0.000 0.493 29 V N 1.035 121.003 119.914 0.090 0.000 3.074 29 V HA 1.021 5.142 4.120 0.002 0.000 0.314 29 V C -0.584 175.564 176.094 0.089 0.000 1.117 29 V CA -0.981 61.346 62.300 0.045 0.000 1.014 29 V CB 1.863 33.651 31.823 -0.059 0.000 1.057 29 V HN 0.860 nan 8.190 nan 0.000 0.438 30 S N 0.031 115.741 115.700 0.016 0.000 2.541 30 S HA 0.732 5.204 4.470 0.002 0.000 0.271 30 S C -1.054 173.532 174.600 -0.024 0.000 1.133 30 S CA -0.690 57.508 58.200 -0.005 0.000 0.876 30 S CB 0.915 64.132 63.200 0.028 0.000 1.105 30 S HN 1.588 nan 8.310 nan 0.000 0.470 31 Y N 0.692 120.983 120.300 -0.016 0.000 2.987 31 Y HA -0.202 4.349 4.550 0.002 0.000 0.177 31 Y C 0.474 176.151 175.900 -0.372 0.000 1.560 31 Y CA 0.524 58.578 58.100 -0.077 0.000 0.893 31 Y CB -1.573 36.898 38.460 0.019 0.000 1.372 31 Y HN 0.850 nan 8.280 nan 0.000 0.397 32 I N -0.769 119.533 120.570 -0.446 0.000 2.797 32 I HA 0.626 4.797 4.170 0.002 0.000 0.310 32 I C 0.461 176.253 176.117 -0.541 0.000 0.990 32 I CA -0.735 60.160 61.300 -0.676 0.000 1.228 32 I CB 1.279 38.790 38.000 -0.815 0.000 1.406 32 I HN 0.195 nan 8.210 nan 0.000 0.534 33 H N 1.893 120.851 119.070 -0.188 0.000 2.737 33 H HA 0.527 5.084 4.556 0.002 0.000 0.358 33 H C -1.726 173.434 175.328 -0.280 0.000 1.187 33 H CA -0.613 55.386 56.048 -0.081 0.000 1.221 33 H CB 1.406 31.162 29.762 -0.011 0.000 1.799 33 H HN 0.704 nan 8.280 nan 0.000 0.568 34 W N 0.076 121.421 121.300 0.074 0.000 3.138 34 W HA 0.428 5.090 4.660 0.003 0.000 0.331 34 W C -1.090 175.411 176.519 -0.030 0.000 1.166 34 W CA -0.405 57.032 57.345 0.154 0.000 1.212 34 W CB 1.006 30.617 29.460 0.251 0.000 1.399 34 W HN 0.421 nan 8.180 nan 0.000 0.514 35 Y N 0.385 121.061 120.300 0.628 0.000 3.123 35 Y HA 0.660 5.212 4.550 0.002 0.000 0.305 35 Y C 0.306 176.365 175.900 0.265 0.000 1.560 35 Y CA -1.172 57.196 58.100 0.446 0.000 1.048 35 Y CB 0.943 39.611 38.460 0.346 0.000 1.380 35 Y HN 0.440 nan 8.280 nan 0.000 0.618 36 Q N 0.325 120.264 119.800 0.232 0.000 2.832 36 Q HA 0.521 4.862 4.340 0.002 0.000 0.331 36 Q C -2.126 173.800 176.000 -0.124 0.000 0.833 36 Q CA -0.984 54.682 55.803 -0.228 0.000 0.794 36 Q CB 2.723 30.992 28.738 -0.782 0.000 1.387 36 Q HN 0.600 nan 8.270 nan 0.000 0.508 37 Q N 1.040 120.675 119.800 -0.275 0.000 3.387 37 Q HA 0.171 4.512 4.340 0.002 0.000 0.165 37 Q C -1.856 174.045 176.000 -0.164 0.000 0.910 37 Q CA -0.233 55.487 55.803 -0.138 0.000 1.352 37 Q CB 0.781 29.518 28.738 -0.002 0.000 1.458 37 Q HN 0.587 nan 8.270 nan 0.000 0.652 38 K N 1.150 121.457 120.400 -0.155 0.000 2.219 38 K HA 0.197 4.519 4.320 0.002 0.000 0.258 38 K C 0.206 176.761 176.600 -0.074 0.000 1.008 38 K CA -0.206 56.008 56.287 -0.121 0.000 0.928 38 K CB 1.115 33.554 32.500 -0.101 0.000 0.983 38 K HN 0.533 nan 8.250 nan 0.000 0.484 39 S N 1.067 116.731 115.700 -0.060 0.000 2.969 39 S HA 0.015 4.487 4.470 0.002 0.000 0.305 39 S C 0.668 175.247 174.600 -0.036 0.000 0.893 39 S CA 0.922 59.099 58.200 -0.038 0.000 1.994 39 S CB -1.373 61.806 63.200 -0.035 0.000 1.372 39 S HN 0.856 nan 8.310 nan 0.000 0.669 40 G N 1.893 110.672 108.800 -0.036 0.000 2.215 40 G HA2 -0.067 3.894 3.960 0.002 0.000 0.187 40 G HA3 -0.067 3.894 3.960 0.002 0.000 0.187 40 G C -0.020 174.859 174.900 -0.035 0.000 1.039 40 G CA -0.057 45.024 45.100 -0.033 0.000 0.771 40 G HN 0.723 nan 8.290 nan 0.000 0.507 41 T N 0.226 114.755 114.554 -0.041 0.000 2.896 41 T HA 0.656 5.008 4.350 0.002 0.000 0.297 41 T C 0.188 174.861 174.700 -0.044 0.000 1.108 41 T CA 0.173 62.249 62.100 -0.039 0.000 1.004 41 T CB 1.668 70.512 68.868 -0.040 0.000 1.159 41 T HN 0.228 nan 8.240 nan 0.000 0.499 42 S N 3.254 118.933 115.700 -0.036 0.000 2.580 42 S HA 0.405 4.876 4.470 0.002 0.000 0.274 42 S C -2.338 172.246 174.600 -0.026 0.000 1.329 42 S CA -0.784 57.389 58.200 -0.043 0.000 1.036 42 S CB 0.545 63.727 63.200 -0.030 0.000 0.919 42 S HN 0.492 nan 8.310 nan 0.000 0.515 43 P HA 0.140 nan 4.420 nan 0.000 0.265 43 P C -0.749 176.636 177.300 0.141 0.000 1.187 43 P CA 0.082 63.194 63.100 0.022 0.000 0.766 43 P CB 0.342 31.971 31.700 -0.118 0.000 0.820 44 K N 2.087 122.631 120.400 0.240 0.000 2.292 44 K HA 0.335 4.656 4.320 0.002 0.000 0.257 44 K C 0.067 176.988 176.600 0.534 0.000 0.940 44 K CA -0.921 55.568 56.287 0.336 0.000 0.811 44 K CB 1.761 34.430 32.500 0.282 0.000 1.120 44 K HN 0.306 nan 8.250 nan 0.000 0.428 45 R N 2.544 123.333 120.500 0.482 0.000 2.480 45 R HA -0.088 4.253 4.340 0.002 0.000 0.303 45 R C -0.015 176.486 176.300 0.335 0.000 0.985 45 R CA 0.571 56.799 56.100 0.214 0.000 1.051 45 R CB 0.349 30.710 30.300 0.103 0.000 0.935 45 R HN 0.783 nan 8.270 nan 0.000 0.410 46 W N 4.761 126.048 121.300 -0.022 0.000 3.614 46 W HA 0.235 4.896 4.660 0.002 0.000 0.229 46 W C -0.096 176.464 176.519 0.069 0.000 0.916 46 W CA 0.016 57.374 57.345 0.021 0.000 2.162 46 W CB 0.574 30.071 29.460 0.062 0.000 1.061 46 W HN 0.375 nan 8.180 nan 0.000 0.704 47 I N 0.970 121.744 120.570 0.340 0.000 2.646 47 I HA 0.299 4.470 4.170 0.002 0.000 0.299 47 I C -1.016 175.356 176.117 0.426 0.000 1.036 47 I CA -1.128 60.341 61.300 0.280 0.000 1.074 47 I CB 2.081 40.258 38.000 0.293 0.000 1.258 47 I HN -0.033 nan 8.210 nan 0.000 0.430 48 Y N 1.349 121.794 120.300 0.240 0.000 2.597 48 Y HA 0.427 4.979 4.550 0.003 0.000 0.340 48 Y C -0.568 175.559 175.900 0.378 0.000 1.097 48 Y CA -1.408 56.914 58.100 0.370 0.000 1.037 48 Y CB 1.010 39.509 38.460 0.066 0.000 1.305 48 Y HN 0.580 nan 8.280 nan 0.000 0.463 49 D N 2.066 122.852 120.400 0.644 0.000 2.708 49 D HA -0.203 4.438 4.640 0.002 0.000 0.236 49 D C 0.674 177.182 176.300 0.346 0.000 1.146 49 D CA 1.892 56.170 54.000 0.462 0.000 0.662 49 D CB -1.417 39.569 40.800 0.310 0.000 1.059 49 D HN 0.996 nan 8.370 nan 0.000 0.428 50 T N -3.379 111.326 114.554 0.253 0.000 11.087 50 T HA -0.320 4.031 4.350 0.002 0.000 0.385 50 T C 1.124 175.964 174.700 0.234 0.000 1.679 50 T CA 2.754 65.004 62.100 0.250 0.000 2.690 50 T CB -1.323 67.677 68.868 0.219 0.000 2.619 50 T HN 0.659 nan 8.240 nan 0.000 0.900 51 S N -1.058 114.710 115.700 0.114 0.000 2.700 51 S HA 0.303 4.775 4.470 0.002 0.000 0.272 51 S C -0.119 174.426 174.600 -0.092 0.000 1.052 51 S CA -0.637 57.586 58.200 0.037 0.000 1.317 51 S CB 0.544 63.773 63.200 0.048 0.000 1.212 51 S HN 0.523 nan 8.310 nan 0.000 0.675 52 K N 2.386 122.615 120.400 -0.285 0.000 2.322 52 K HA 0.387 4.709 4.320 0.002 0.000 0.283 52 K C -0.486 175.881 176.600 -0.388 0.000 1.042 52 K CA -0.158 55.844 56.287 -0.475 0.000 0.958 52 K CB 0.720 32.634 32.500 -0.977 0.000 0.984 52 K HN 0.302 nan 8.250 nan 0.000 0.473 53 L N 2.894 123.999 121.223 -0.197 0.000 2.349 53 L HA 0.130 4.471 4.340 0.002 0.000 0.275 53 L C 0.609 177.460 176.870 -0.030 0.000 1.115 53 L CA -0.309 54.442 54.840 -0.148 0.000 0.820 53 L CB 0.830 42.791 42.059 -0.165 0.000 1.135 53 L HN 0.671 nan 8.230 nan 0.000 0.445 54 T N 1.396 115.938 114.554 -0.020 0.000 2.900 54 T HA -0.025 4.326 4.350 0.002 0.000 0.307 54 T C 0.566 175.217 174.700 -0.082 0.000 1.065 54 T CA -0.211 61.910 62.100 0.036 0.000 1.105 54 T CB 0.967 69.828 68.868 -0.010 0.000 0.979 54 T HN 0.641 nan 8.240 nan 0.000 0.544 55 S N 0.951 116.632 115.700 -0.032 0.000 2.544 55 S HA 0.376 4.847 4.470 0.002 0.000 0.290 55 S C 1.435 175.980 174.600 -0.091 0.000 1.276 55 S CA 0.833 59.003 58.200 -0.050 0.000 1.075 55 S CB -0.696 62.492 63.200 -0.020 0.000 0.849 55 S HN 1.103 nan 8.310 nan 0.000 0.494 56 G N 3.509 112.243 108.800 -0.110 0.000 2.424 56 G HA2 -0.234 3.727 3.960 0.002 0.000 0.207 56 G HA3 -0.234 3.727 3.960 0.002 0.000 0.207 56 G C 0.065 174.838 174.900 -0.212 0.000 1.061 56 G CA -0.225 44.808 45.100 -0.112 0.000 0.657 56 G HN 1.071 nan 8.290 nan 0.000 0.508 57 V N 5.377 125.021 119.914 -0.450 0.000 2.475 57 V HA 0.264 4.386 4.120 0.002 0.000 0.292 57 V C -0.796 175.112 176.094 -0.309 0.000 1.003 57 V CA -0.154 61.685 62.300 -0.768 0.000 1.120 57 V CB 0.383 31.430 31.823 -1.293 0.000 0.937 57 V HN 0.460 nan 8.190 nan 0.000 0.476 58 P HA -0.011 nan 4.420 nan 0.000 0.267 58 P C 0.947 178.325 177.300 0.129 0.000 1.201 58 P CA 0.112 63.266 63.100 0.090 0.000 0.775 58 P CB 0.690 32.532 31.700 0.237 0.000 0.854 59 V N 0.422 120.381 119.914 0.076 0.000 3.380 59 V HA -0.127 3.994 4.120 0.002 0.000 0.268 59 V C 2.177 178.300 176.094 0.049 0.000 1.168 59 V CA 0.981 63.310 62.300 0.047 0.000 1.156 59 V CB -1.483 30.347 31.823 0.011 0.000 0.785 59 V HN 0.529 nan 8.190 nan 0.000 0.487 60 R N -0.438 120.093 120.500 0.051 0.000 2.293 60 R HA 0.025 4.367 4.340 0.002 0.000 0.219 60 R C 0.225 176.411 176.300 -0.190 0.000 1.091 60 R CA 0.652 56.704 56.100 -0.081 0.000 1.004 60 R CB -0.626 29.592 30.300 -0.137 0.000 0.865 60 R HN 0.490 nan 8.270 nan 0.000 0.469 61 F N 1.734 121.659 119.950 -0.043 0.000 2.385 61 F HA 0.297 4.826 4.527 0.003 0.000 0.336 61 F C 0.611 176.353 175.800 -0.097 0.000 1.100 61 F CA -0.205 57.756 58.000 -0.065 0.000 1.116 61 F CB 1.695 40.667 39.000 -0.045 0.000 1.166 61 F HN 0.063 nan 8.300 nan 0.000 0.511 62 S N 1.005 116.737 115.700 0.053 0.000 2.550 62 S HA 0.902 5.374 4.470 0.002 0.000 0.270 62 S C -0.802 173.774 174.600 -0.040 0.000 1.145 62 S CA -0.774 57.424 58.200 -0.005 0.000 0.852 62 S CB 1.653 64.833 63.200 -0.033 0.000 1.119 62 S HN 0.964 nan 8.310 nan 0.000 0.465 63 G N 0.135 108.931 108.800 -0.007 0.000 2.569 63 G HA2 0.847 4.809 3.960 0.002 0.000 0.300 63 G HA3 0.847 4.809 3.960 0.002 0.000 0.300 63 G C -0.667 174.287 174.900 0.090 0.000 1.269 63 G CA -0.337 44.785 45.100 0.037 0.000 0.959 63 G HN 1.865 nan 8.290 nan 0.000 0.478 64 S N -1.446 114.352 115.700 0.163 0.000 2.683 64 S HA 0.933 5.405 4.470 0.002 0.000 0.269 64 S C -0.053 174.647 174.600 0.167 0.000 1.165 64 S CA 0.419 58.696 58.200 0.129 0.000 0.840 64 S CB 1.323 64.545 63.200 0.037 0.000 1.169 64 S HN 2.700 nan 8.310 nan 0.000 0.490 65 G N -0.180 108.589 108.800 -0.051 0.000 2.315 65 G HA2 0.546 4.507 3.960 0.002 0.000 0.296 65 G HA3 0.546 4.507 3.960 0.002 0.000 0.296 65 G C -0.545 173.918 174.900 -0.728 0.000 1.289 65 G CA 0.349 45.173 45.100 -0.460 0.000 0.996 65 G HN 2.758 nan 8.290 nan 0.000 0.487 66 S N -2.246 112.647 115.700 -1.345 0.000 2.735 66 S HA 0.676 5.147 4.470 0.002 0.000 0.279 66 S C 1.199 175.498 174.600 -0.501 0.000 0.989 66 S CA 0.685 58.461 58.200 -0.707 0.000 0.883 66 S CB 0.812 63.825 63.200 -0.312 0.000 1.117 66 S HN 3.261 nan 8.310 nan 0.000 0.458 67 G N 1.871 110.582 108.800 -0.147 0.000 2.889 67 G HA2 -0.294 3.667 3.960 0.002 0.000 0.308 67 G HA3 -0.294 3.667 3.960 0.002 0.000 0.308 67 G C 0.790 175.726 174.900 0.060 0.000 1.248 67 G CA 1.503 46.580 45.100 -0.039 0.000 0.982 67 G HN 2.398 nan 8.290 nan 0.000 0.571 68 T N -2.797 111.764 114.554 0.012 0.000 3.043 68 T HA 0.635 4.987 4.350 0.002 0.000 0.272 68 T C 0.377 175.133 174.700 0.094 0.000 0.990 68 T CA 1.204 63.356 62.100 0.087 0.000 0.897 68 T CB 0.814 69.710 68.868 0.046 0.000 1.111 68 T HN 1.331 nan 8.240 nan 0.000 0.529 69 S N 0.742 116.415 115.700 -0.044 0.000 2.707 69 S HA 0.715 5.186 4.470 0.002 0.000 0.303 69 S C -1.851 172.634 174.600 -0.191 0.000 1.132 69 S CA -0.587 57.596 58.200 -0.029 0.000 1.046 69 S CB 0.582 63.749 63.200 -0.054 0.000 1.004 69 S HN 0.343 nan 8.310 nan 0.000 0.483 70 Y N 1.444 121.799 120.300 0.093 0.000 2.576 70 Y HA 0.698 5.249 4.550 0.003 0.000 0.346 70 Y C 0.384 176.441 175.900 0.260 0.000 1.018 70 Y CA -0.713 57.485 58.100 0.163 0.000 1.050 70 Y CB 2.197 40.769 38.460 0.187 0.000 1.280 70 Y HN 0.649 nan 8.280 nan 0.000 0.474 71 S N 1.665 117.610 115.700 0.408 0.000 2.595 71 S HA 0.838 5.309 4.470 0.002 0.000 0.281 71 S C -1.799 172.829 174.600 0.046 0.000 1.117 71 S CA -0.790 57.557 58.200 0.245 0.000 0.873 71 S CB 1.939 65.189 63.200 0.083 0.000 1.108 71 S HN 0.786 nan 8.310 nan 0.000 0.477 72 L N 0.784 121.794 121.223 -0.355 0.000 2.323 72 L HA 0.901 5.243 4.340 0.002 0.000 0.265 72 L C -1.261 175.395 176.870 -0.357 0.000 1.012 72 L CA -0.137 54.308 54.840 -0.659 0.000 0.820 72 L CB 2.310 43.475 42.059 -1.491 0.000 1.334 72 L HN 0.984 nan 8.230 nan 0.000 0.427 73 T N 3.535 117.922 114.554 -0.279 0.000 3.097 73 T HA 0.481 4.832 4.350 0.002 0.000 0.332 73 T C -0.864 173.621 174.700 -0.359 0.000 1.269 73 T CA -0.364 61.583 62.100 -0.255 0.000 1.076 73 T CB 1.340 70.102 68.868 -0.178 0.000 1.209 73 T HN 0.378 nan 8.240 nan 0.000 0.474 74 I N 2.691 122.950 120.570 -0.518 0.000 2.331 74 I HA 0.402 4.574 4.170 0.002 0.000 0.292 74 I C 0.258 176.124 176.117 -0.418 0.000 0.998 74 I CA -0.746 60.078 61.300 -0.794 0.000 1.267 74 I CB 1.109 38.615 38.000 -0.823 0.000 1.386 74 I HN 0.519 nan 8.210 nan 0.000 0.476 75 N N 4.199 122.693 118.700 -0.343 0.000 2.462 75 N HA 0.198 4.939 4.740 0.002 0.000 0.242 75 N C -0.907 174.518 175.510 -0.142 0.000 1.010 75 N CA 0.067 53.004 53.050 -0.189 0.000 0.939 75 N CB 0.466 38.874 38.487 -0.132 0.000 1.127 75 N HN 0.652 nan 8.380 nan 0.000 0.509 76 T N 2.714 117.198 114.554 -0.117 0.000 2.923 76 T HA -0.239 4.113 4.350 0.002 0.000 0.463 76 T C 0.082 174.720 174.700 -0.103 0.000 0.780 76 T CA 0.231 62.278 62.100 -0.088 0.000 2.436 76 T CB -0.954 67.879 68.868 -0.058 0.000 1.675 76 T HN 0.609 nan 8.240 nan 0.000 0.598 77 M N 3.856 123.387 119.600 -0.116 0.000 2.611 77 M HA -0.013 4.469 4.480 0.002 0.000 0.361 77 M C 0.704 176.975 176.300 -0.048 0.000 1.761 77 M CA 0.618 55.852 55.300 -0.110 0.000 1.145 77 M CB 0.179 32.725 32.600 -0.089 0.000 2.121 77 M HN 0.367 nan 8.290 nan 0.000 0.465 78 E N 3.670 123.857 120.200 -0.023 0.000 2.391 78 E HA 0.179 4.531 4.350 0.002 0.000 0.255 78 E C 0.734 177.355 176.600 0.035 0.000 1.187 78 E CA 0.391 56.801 56.400 0.017 0.000 0.941 78 E CB 0.679 30.411 29.700 0.052 0.000 1.010 78 E HN 0.786 nan 8.360 nan 0.000 0.458 79 A N 1.098 123.937 122.820 0.031 0.000 2.016 79 A HA -0.122 4.199 4.320 0.002 0.000 0.217 79 A C 0.980 178.591 177.584 0.046 0.000 1.162 79 A CA 0.815 52.867 52.037 0.025 0.000 0.662 79 A CB -0.466 18.537 19.000 0.005 0.000 0.812 79 A HN 0.602 nan 8.150 nan 0.000 0.450 80 E N 0.347 120.589 120.200 0.070 0.000 2.860 80 E HA 0.080 4.432 4.350 0.002 0.000 0.318 80 E C -0.917 175.763 176.600 0.133 0.000 1.481 80 E CA 0.212 56.663 56.400 0.085 0.000 1.613 80 E CB -0.213 29.550 29.700 0.105 0.000 1.279 80 E HN 0.414 nan 8.360 nan 0.000 0.489 81 D N 0.419 120.888 120.400 0.114 0.000 2.410 81 D HA 0.072 4.713 4.640 0.002 0.000 0.275 81 D C 0.237 176.632 176.300 0.159 0.000 1.152 81 D CA -0.177 53.941 54.000 0.198 0.000 0.825 81 D CB 0.345 41.288 40.800 0.240 0.000 1.312 81 D HN 0.347 nan 8.370 nan 0.000 0.532 82 A N 1.270 124.129 122.820 0.064 0.000 2.541 82 A HA 0.558 4.880 4.320 0.002 0.000 0.293 82 A C 0.409 177.967 177.584 -0.044 0.000 1.307 82 A CA 0.439 52.497 52.037 0.035 0.000 0.978 82 A CB -0.495 18.506 19.000 0.002 0.000 1.111 82 A HN 0.185 nan 8.150 nan 0.000 0.535 83 A N 2.185 124.947 122.820 -0.097 0.000 2.564 83 A HA 0.838 5.160 4.320 0.002 0.000 0.288 83 A C -0.075 177.313 177.584 -0.327 0.000 1.164 83 A CA -0.546 51.297 52.037 -0.323 0.000 0.712 83 A CB 0.844 19.456 19.000 -0.647 0.000 1.303 83 A HN 0.557 nan 8.150 nan 0.000 0.418 84 T N 1.494 115.851 114.554 -0.329 0.000 2.744 84 T HA 0.533 4.884 4.350 0.002 0.000 0.291 84 T C -1.364 173.097 174.700 -0.398 0.000 0.957 84 T CA 0.506 62.420 62.100 -0.311 0.000 1.002 84 T CB -0.219 68.486 68.868 -0.272 0.000 0.919 84 T HN 0.321 nan 8.240 nan 0.000 0.468 85 Y N 2.366 122.577 120.300 -0.149 0.000 2.331 85 Y HA 0.468 5.019 4.550 0.002 0.000 0.338 85 Y C -0.279 175.695 175.900 0.123 0.000 0.976 85 Y CA -1.174 56.960 58.100 0.058 0.000 1.137 85 Y CB 0.671 39.189 38.460 0.096 0.000 1.172 85 Y HN 0.563 nan 8.280 nan 0.000 0.478 86 Y N 2.121 122.710 120.300 0.481 0.000 2.361 86 Y HA 0.472 5.023 4.550 0.003 0.000 0.332 86 Y C 0.602 176.771 175.900 0.447 0.000 1.101 86 Y CA -1.445 56.910 58.100 0.426 0.000 1.137 86 Y CB 0.999 39.626 38.460 0.278 0.000 1.207 86 Y HN 0.756 nan 8.280 nan 0.000 0.463 87 c N 2.803 121.533 118.600 0.217 0.000 2.382 87 c HA 0.797 5.369 4.570 0.002 0.000 0.363 87 c C -0.523 173.514 174.090 -0.088 0.000 1.213 87 c CA -0.446 55.646 56.329 -0.395 0.000 2.363 87 c CB 1.281 43.040 42.510 -1.252 0.000 2.397 87 c HN 0.877 nan 8.230 nan 0.000 0.573 88 Q N 1.690 121.331 119.800 -0.265 0.000 2.352 88 Q HA 0.425 4.767 4.340 0.002 0.000 0.270 88 Q C -1.725 174.075 176.000 -0.334 0.000 1.006 88 Q CA 0.001 55.624 55.803 -0.299 0.000 0.880 88 Q CB 2.312 30.848 28.738 -0.337 0.000 1.392 88 Q HN 1.030 nan 8.270 nan 0.000 0.401 89 Q N 1.906 121.513 119.800 -0.322 0.000 2.301 89 Q HA 0.592 4.933 4.340 0.002 0.000 0.267 89 Q C -0.884 175.076 176.000 -0.067 0.000 1.035 89 Q CA -0.477 55.185 55.803 -0.234 0.000 0.856 89 Q CB 1.640 30.252 28.738 -0.211 0.000 1.337 89 Q HN 0.689 nan 8.270 nan 0.000 0.450 90 W N 2.022 123.237 121.300 -0.142 0.000 1.327 90 W HA 0.239 4.899 4.660 0.000 0.000 0.236 90 W C 0.152 176.672 176.519 0.002 0.000 0.833 90 W CA -0.070 57.247 57.345 -0.047 0.000 1.639 90 W CB 0.381 29.850 29.460 0.015 0.000 0.932 90 W HN 0.927 nan 8.180 nan 0.000 0.428 91 S N -0.424 115.400 115.700 0.207 0.000 2.428 91 S HA 0.065 4.537 4.470 0.002 0.000 0.230 91 S C 0.797 175.501 174.600 0.174 0.000 1.014 91 S CA 0.854 59.147 58.200 0.155 0.000 0.957 91 S CB 0.077 63.336 63.200 0.097 0.000 0.784 91 S HN -0.036 nan 8.310 nan 0.000 0.499 92 S N 0.092 115.901 115.700 0.182 0.000 2.648 92 S HA 0.581 5.052 4.470 0.002 0.000 0.305 92 S C -1.035 173.722 174.600 0.260 0.000 1.094 92 S CA -0.763 57.544 58.200 0.179 0.000 0.983 92 S CB 1.295 64.549 63.200 0.089 0.000 1.101 92 S HN 0.559 nan 8.310 nan 0.000 0.514 93 H N 1.119 120.272 119.070 0.139 0.000 2.492 93 H HA 0.635 5.193 4.556 0.002 0.000 0.345 93 H C -2.536 172.802 175.328 0.018 0.000 1.136 93 H CA -1.404 54.721 56.048 0.128 0.000 1.202 93 H CB 0.765 30.647 29.762 0.200 0.000 1.524 93 H HN 0.353 nan 8.280 nan 0.000 0.506 94 P HA 0.168 nan 4.420 nan 0.000 0.280 94 P C -0.924 175.968 177.300 -0.679 0.000 1.272 94 P CA -0.970 61.519 63.100 -1.019 0.000 0.819 94 P CB 0.704 31.916 31.700 -0.813 0.000 1.122 95 Q N 0.045 119.198 119.800 -1.077 0.000 2.432 95 Q HA 0.377 4.718 4.340 0.002 0.000 0.264 95 Q C -0.275 175.370 176.000 -0.591 0.000 1.035 95 Q CA 0.060 55.298 55.803 -0.942 0.000 0.908 95 Q CB -0.979 26.898 28.738 -1.435 0.000 1.280 95 Q HN 0.589 nan 8.270 nan 0.000 0.455 96 T N -1.513 112.755 114.554 -0.476 0.000 2.916 96 T HA 0.734 5.085 4.350 0.002 0.000 0.305 96 T C -0.790 173.695 174.700 -0.359 0.000 1.119 96 T CA -0.743 61.175 62.100 -0.304 0.000 1.008 96 T CB 0.714 69.478 68.868 -0.173 0.000 1.129 96 T HN 0.351 nan 8.240 nan 0.000 0.480 97 F N 0.584 120.468 119.950 -0.109 0.000 2.470 97 F HA 0.713 5.241 4.527 0.002 0.000 0.329 97 F C 1.347 177.139 175.800 -0.014 0.000 1.072 97 F CA -0.307 57.661 58.000 -0.054 0.000 0.989 97 F CB 1.575 40.535 39.000 -0.067 0.000 1.193 97 F HN 1.021 nan 8.300 nan 0.000 0.481 98 G N 0.062 109.001 108.800 0.231 0.000 2.621 98 G HA2 0.361 4.322 3.960 0.002 0.000 0.271 98 G HA3 0.361 4.322 3.960 0.002 0.000 0.271 98 G C 1.032 176.079 174.900 0.245 0.000 1.236 98 G CA -0.290 44.909 45.100 0.165 0.000 0.958 98 G HN 0.927 nan 8.290 nan 0.000 0.512 99 G N -1.299 107.605 108.800 0.173 0.000 2.586 99 G HA2 0.413 4.375 3.960 0.002 0.000 0.215 99 G HA3 0.413 4.375 3.960 0.002 0.000 0.215 99 G C 1.068 176.095 174.900 0.211 0.000 1.128 99 G CA 1.035 46.237 45.100 0.170 0.000 0.774 99 G HN 1.999 nan 8.290 nan 0.000 0.543 100 G N -1.032 107.890 108.800 0.204 0.000 2.981 100 G HA2 -0.009 3.953 3.960 0.002 0.000 0.686 100 G HA3 -0.009 3.953 3.960 0.002 0.000 0.686 100 G C -0.196 174.562 174.900 -0.237 0.000 1.068 100 G CA -0.307 44.560 45.100 -0.389 0.000 0.806 100 G HN 0.608 nan 8.290 nan 0.000 0.568 101 T N 2.856 117.370 114.554 -0.067 0.000 2.794 101 T HA 0.452 4.803 4.350 0.002 0.000 0.296 101 T C 0.657 175.352 174.700 -0.009 0.000 0.949 101 T CA 0.063 62.200 62.100 0.062 0.000 1.101 101 T CB 1.366 70.371 68.868 0.228 0.000 0.905 101 T HN 0.692 nan 8.240 nan 0.000 0.516 102 K N 3.132 123.528 120.400 -0.007 0.000 2.213 102 K HA 0.564 4.885 4.320 0.002 0.000 0.270 102 K C -1.070 175.570 176.600 0.067 0.000 1.002 102 K CA -0.793 55.492 56.287 -0.004 0.000 0.868 102 K CB 0.661 33.151 32.500 -0.016 0.000 1.093 102 K HN 0.316 nan 8.250 nan 0.000 0.454 103 L N 2.743 124.026 121.223 0.100 0.000 2.319 103 L HA 0.516 4.857 4.340 0.002 0.000 0.267 103 L C -1.255 175.669 176.870 0.090 0.000 1.011 103 L CA -0.101 54.814 54.840 0.125 0.000 0.818 103 L CB 1.974 44.178 42.059 0.241 0.000 1.316 103 L HN 0.749 nan 8.230 nan 0.000 0.432 104 E N 2.970 123.222 120.200 0.087 0.000 2.304 104 E HA 0.343 4.694 4.350 0.002 0.000 0.277 104 E C -1.055 175.586 176.600 0.069 0.000 0.898 104 E CA -0.875 55.575 56.400 0.083 0.000 0.764 104 E CB 2.051 31.833 29.700 0.136 0.000 1.216 104 E HN 0.308 nan 8.360 nan 0.000 0.419 105 I N 1.840 122.429 120.570 0.031 0.000 3.246 105 I HA 0.078 4.249 4.170 0.002 0.000 0.280 105 I C 0.655 176.755 176.117 -0.029 0.000 1.239 105 I CA 0.179 61.475 61.300 -0.005 0.000 1.336 105 I CB -0.137 37.840 38.000 -0.038 0.000 1.383 105 I HN 0.475 nan 8.210 nan 0.000 0.617 106 L N 2.538 123.711 121.223 -0.083 0.000 2.322 106 L HA 0.651 4.992 4.340 0.002 0.000 0.269 106 L C -0.568 176.136 176.870 -0.277 0.000 1.012 106 L CA -0.808 53.934 54.840 -0.164 0.000 0.815 106 L CB 1.977 43.983 42.059 -0.087 0.000 1.295 106 L HN 0.790 nan 8.230 nan 0.000 0.438 107 R N 1.311 121.534 120.500 -0.461 0.000 2.907 107 R HA 0.563 4.905 4.340 0.002 0.000 0.246 107 R C -1.219 174.852 176.300 -0.381 0.000 1.082 107 R CA -0.601 55.263 56.100 -0.393 0.000 1.003 107 R CB 0.571 30.643 30.300 -0.379 0.000 1.261 107 R HN 0.574 nan 8.270 nan 0.000 0.474 108 A N 1.484 124.222 122.820 -0.138 0.000 2.433 108 A HA 0.175 4.497 4.320 0.002 0.000 0.250 108 A C -0.371 177.266 177.584 0.089 0.000 1.113 108 A CA 0.218 52.247 52.037 -0.013 0.000 0.794 108 A CB -0.071 18.938 19.000 0.015 0.000 1.067 108 A HN 0.752 nan 8.150 nan 0.000 0.510 109 D N 0.445 120.948 120.400 0.171 0.000 2.434 109 D HA 0.433 5.075 4.640 0.002 0.000 0.252 109 D C 0.053 176.506 176.300 0.255 0.000 1.185 109 D CA 1.322 55.486 54.000 0.275 0.000 0.886 109 D CB 0.691 41.613 40.800 0.203 0.000 1.148 109 D HN 0.721 nan 8.370 nan 0.000 0.483 110 A N 1.840 124.869 122.820 0.349 0.000 2.331 110 A HA 0.712 5.033 4.320 0.002 0.000 0.320 110 A C -0.230 177.513 177.584 0.265 0.000 1.138 110 A CA -0.733 51.459 52.037 0.259 0.000 0.790 110 A CB 1.354 20.489 19.000 0.224 0.000 1.206 110 A HN 0.533 nan 8.150 nan 0.000 0.470 111 A N 3.492 126.416 122.820 0.173 0.000 2.327 111 A HA 0.743 5.064 4.320 0.002 0.000 0.283 111 A C -2.591 175.020 177.584 0.045 0.000 1.127 111 A CA -1.625 50.471 52.037 0.098 0.000 0.810 111 A CB -0.224 18.840 19.000 0.106 0.000 1.066 111 A HN 0.565 nan 8.150 nan 0.000 0.492 112 P HA 0.152 nan 4.420 nan 0.000 0.265 112 P C -0.362 176.959 177.300 0.035 0.000 1.193 112 P CA 0.428 63.526 63.100 -0.002 0.000 0.765 112 P CB 0.448 32.023 31.700 -0.207 0.000 0.823 113 T N 3.198 117.801 114.554 0.083 0.000 2.738 113 T HA 0.280 4.631 4.350 0.002 0.000 0.298 113 T C 0.154 174.897 174.700 0.072 0.000 0.962 113 T CA -0.289 61.850 62.100 0.064 0.000 0.972 113 T CB 0.100 69.011 68.868 0.073 0.000 0.928 113 T HN 0.015 nan 8.240 nan 0.000 0.474 114 V N 3.861 123.793 119.914 0.029 0.000 2.481 114 V HA 0.570 4.691 4.120 0.002 0.000 0.286 114 V C 0.114 176.208 176.094 -0.001 0.000 1.042 114 V CA -0.532 61.776 62.300 0.014 0.000 0.928 114 V CB 1.711 33.504 31.823 -0.050 0.000 0.986 114 V HN 0.940 nan 8.190 nan 0.000 0.462 115 S N 4.973 120.679 115.700 0.010 0.000 2.619 115 S HA 0.625 5.097 4.470 0.002 0.000 0.280 115 S C -0.690 173.719 174.600 -0.318 0.000 1.150 115 S CA -0.372 57.736 58.200 -0.154 0.000 0.978 115 S CB 1.754 64.936 63.200 -0.029 0.000 1.041 115 S HN 0.654 nan 8.310 nan 0.000 0.485 116 I N 2.929 123.214 120.570 -0.476 0.000 2.460 116 I HA 0.712 4.884 4.170 0.002 0.000 0.298 116 I C -1.800 173.921 176.117 -0.658 0.000 0.989 116 I CA -0.989 60.115 61.300 -0.327 0.000 1.173 116 I CB 0.866 38.840 38.000 -0.043 0.000 1.338 116 I HN 0.577 nan 8.210 nan 0.000 0.456 117 F N 6.573 126.458 119.950 -0.108 0.000 2.556 117 F HA 0.571 5.099 4.527 0.002 0.000 0.314 117 F C -2.404 173.206 175.800 -0.318 0.000 1.106 117 F CA -2.091 55.764 58.000 -0.242 0.000 0.911 117 F CB 1.582 40.421 39.000 -0.269 0.000 1.190 117 F HN 0.244 nan 8.300 nan 0.000 0.448 118 P HA 0.356 nan 4.420 nan 0.000 0.284 118 P C -2.675 174.470 177.300 -0.258 0.000 1.258 118 P CA -1.862 60.899 63.100 -0.564 0.000 0.824 118 P CB 0.333 31.477 31.700 -0.926 0.000 1.038 119 P HA -0.030 nan 4.420 nan 0.000 0.263 119 P C 0.008 177.218 177.300 -0.150 0.000 1.175 119 P CA 0.579 63.518 63.100 -0.268 0.000 0.761 119 P CB -0.057 31.371 31.700 -0.454 0.000 0.794 120 S N 1.223 116.852 115.700 -0.120 0.000 2.584 120 S HA 0.054 4.525 4.470 0.002 0.000 0.270 120 S C 1.464 176.037 174.600 -0.046 0.000 1.346 120 S CA -0.035 58.120 58.200 -0.074 0.000 1.018 120 S CB 0.226 63.383 63.200 -0.071 0.000 0.899 120 S HN 0.529 nan 8.310 nan 0.000 0.542 121 S N 1.374 117.060 115.700 -0.023 0.000 2.359 121 S HA -0.214 4.258 4.470 0.002 0.000 0.224 121 S C 1.444 176.037 174.600 -0.011 0.000 1.035 121 S CA 1.349 59.547 58.200 -0.004 0.000 1.018 121 S CB -0.799 62.402 63.200 0.003 0.000 0.876 121 S HN 0.785 nan 8.310 nan 0.000 0.448 122 E N 1.498 121.686 120.200 -0.021 0.000 2.058 122 E HA -0.190 4.162 4.350 0.002 0.000 0.194 122 E C 2.302 178.885 176.600 -0.029 0.000 0.997 122 E CA 1.474 57.860 56.400 -0.022 0.000 0.801 122 E CB -0.332 29.352 29.700 -0.026 0.000 0.746 122 E HN 0.677 nan 8.360 nan 0.000 0.450 123 Q N 0.214 119.987 119.800 -0.045 0.000 2.084 123 Q HA -0.153 4.189 4.340 0.002 0.000 0.202 123 Q C 2.172 178.145 176.000 -0.045 0.000 0.978 123 Q CA 1.048 56.817 55.803 -0.057 0.000 0.844 123 Q CB -0.056 28.628 28.738 -0.089 0.000 0.898 123 Q HN 0.319 nan 8.270 nan 0.000 0.426 124 L N 0.032 121.235 121.223 -0.034 0.000 2.083 124 L HA -0.135 4.207 4.340 0.002 0.000 0.209 124 L C 1.760 178.636 176.870 0.009 0.000 1.083 124 L CA 1.033 55.872 54.840 -0.001 0.000 0.752 124 L CB -0.314 41.771 42.059 0.043 0.000 0.899 124 L HN 0.096 nan 8.230 nan 0.000 0.433 125 T N -0.445 114.111 114.554 0.003 0.000 3.920 125 T HA -0.016 4.336 4.350 0.002 0.000 0.254 125 T C 0.881 175.580 174.700 -0.002 0.000 1.059 125 T CA 0.684 62.786 62.100 0.004 0.000 0.960 125 T CB -0.298 68.570 68.868 0.001 0.000 1.120 125 T HN 0.339 nan 8.240 nan 0.000 0.629 126 S N -1.162 114.535 115.700 -0.003 0.000 2.631 126 S HA 0.366 4.837 4.470 0.002 0.000 0.248 126 S C 1.489 176.086 174.600 -0.006 0.000 0.949 126 S CA -0.201 57.994 58.200 -0.008 0.000 1.470 126 S CB 0.644 63.834 63.200 -0.017 0.000 1.248 126 S HN 0.575 nan 8.310 nan 0.000 0.662 127 G N 1.214 110.015 108.800 0.001 0.000 2.176 127 G HA2 -0.125 3.837 3.960 0.002 0.000 0.253 127 G HA3 -0.125 3.837 3.960 0.002 0.000 0.253 127 G C 0.282 175.182 174.900 0.000 0.000 0.979 127 G CA -0.036 45.069 45.100 0.009 0.000 0.641 127 G HN 1.016 nan 8.290 nan 0.000 0.530 128 G N -0.676 108.110 108.800 -0.023 0.000 2.417 128 G HA2 0.850 4.811 3.960 0.002 0.000 0.334 128 G HA3 0.850 4.811 3.960 0.002 0.000 0.334 128 G C -0.359 174.485 174.900 -0.092 0.000 1.150 128 G CA 0.055 45.125 45.100 -0.050 0.000 0.923 128 G HN 1.626 nan 8.290 nan 0.000 0.485 129 A N 0.819 123.550 122.820 -0.149 0.000 2.446 129 A HA 0.698 5.020 4.320 0.002 0.000 0.282 129 A C -0.288 177.092 177.584 -0.340 0.000 1.102 129 A CA -0.487 51.367 52.037 -0.305 0.000 0.737 129 A CB 1.337 20.058 19.000 -0.465 0.000 1.212 129 A HN 0.677 nan 8.150 nan 0.000 0.434 130 S N 1.171 116.684 115.700 -0.312 0.000 2.433 130 S HA 0.526 4.998 4.470 0.002 0.000 0.310 130 S C -0.161 174.255 174.600 -0.307 0.000 1.097 130 S CA -0.458 57.573 58.200 -0.281 0.000 1.103 130 S CB 1.315 64.400 63.200 -0.190 0.000 0.992 130 S HN 0.610 nan 8.310 nan 0.000 0.469 131 V N 4.469 124.181 119.914 -0.338 0.000 2.370 131 V HA 0.397 4.519 4.120 0.002 0.000 0.279 131 V C -0.121 175.974 176.094 0.003 0.000 1.029 131 V CA -0.600 61.594 62.300 -0.178 0.000 0.870 131 V CB 1.289 32.992 31.823 -0.200 0.000 0.984 131 V HN 0.645 nan 8.190 nan 0.000 0.451 132 V N 4.210 124.197 119.914 0.122 0.000 2.435 132 V HA 0.416 4.537 4.120 0.002 0.000 0.290 132 V C -0.138 176.078 176.094 0.203 0.000 1.030 132 V CA -0.431 61.932 62.300 0.104 0.000 0.881 132 V CB 1.773 33.492 31.823 -0.174 0.000 0.983 132 V HN 0.978 nan 8.190 nan 0.000 0.445 133 c N 6.231 124.951 118.600 0.201 0.000 2.369 133 c HA 0.675 5.246 4.570 0.002 0.000 0.322 133 c C -0.775 173.393 174.090 0.130 0.000 1.258 133 c CA -0.667 55.700 56.329 0.063 0.000 1.487 133 c CB 0.211 42.651 42.510 -0.116 0.000 2.165 133 c HN 0.678 nan 8.230 nan 0.000 0.483 134 F N 6.568 126.629 119.950 0.184 0.000 2.361 134 F HA 0.465 4.994 4.527 0.002 0.000 0.364 134 F C 0.290 176.137 175.800 0.078 0.000 1.120 134 F CA -1.008 57.076 58.000 0.140 0.000 1.102 134 F CB 0.819 39.950 39.000 0.219 0.000 1.183 134 F HN 0.316 nan 8.300 nan 0.000 0.476 135 L N 4.518 125.889 121.223 0.247 0.000 2.259 135 L HA 0.414 4.755 4.340 0.002 0.000 0.288 135 L C -0.391 176.667 176.870 0.313 0.000 1.051 135 L CA -0.198 54.746 54.840 0.174 0.000 0.824 135 L CB 0.200 42.268 42.059 0.015 0.000 1.206 135 L HN 0.537 nan 8.230 nan 0.000 0.429 136 N N 4.484 123.334 118.700 0.251 0.000 2.392 136 N HA 0.314 5.056 4.740 0.002 0.000 0.283 136 N C -0.707 174.907 175.510 0.173 0.000 1.003 136 N CA -0.740 52.420 53.050 0.183 0.000 0.892 136 N CB 0.997 39.537 38.487 0.089 0.000 1.193 136 N HN 0.522 nan 8.380 nan 0.000 0.487 137 N N 1.889 120.631 118.700 0.071 0.000 2.729 137 N HA -0.160 4.582 4.740 0.002 0.000 0.259 137 N C -1.641 173.940 175.510 0.118 0.000 1.119 137 N CA 0.774 53.836 53.050 0.020 0.000 0.679 137 N CB -1.067 37.440 38.487 0.034 0.000 0.892 137 N HN 0.475 nan 8.380 nan 0.000 0.558 138 F N -0.741 119.260 119.950 0.086 0.000 2.576 138 F HA 0.797 5.326 4.527 0.002 0.000 0.313 138 F C -0.929 175.031 175.800 0.268 0.000 1.078 138 F CA -1.258 56.769 58.000 0.045 0.000 0.921 138 F CB 1.356 40.213 39.000 -0.239 0.000 1.232 138 F HN 0.049 nan 8.300 nan 0.000 0.459 139 Y N 3.015 123.557 120.300 0.404 0.000 2.470 139 Y HA 0.672 5.223 4.550 0.002 0.000 0.341 139 Y C -2.954 173.259 175.900 0.523 0.000 1.021 139 Y CA -2.371 55.990 58.100 0.436 0.000 1.025 139 Y CB 2.841 41.457 38.460 0.261 0.000 1.266 139 Y HN 0.456 nan 8.280 nan 0.000 0.448 140 P HA 0.226 nan 4.420 nan 0.000 0.302 140 P C -0.143 177.086 177.300 -0.117 0.000 1.307 140 P CA -0.222 62.444 63.100 -0.722 0.000 0.754 140 P CB 0.943 32.280 31.700 -0.606 0.000 1.298 141 K N -0.594 119.517 120.400 -0.483 0.000 2.062 141 K HA -0.051 4.270 4.320 0.002 0.000 0.205 141 K C -0.435 176.174 176.600 0.016 0.000 1.051 141 K CA 1.276 57.248 56.287 -0.524 0.000 0.941 141 K CB -1.320 30.479 32.500 -1.169 0.000 0.719 141 K HN 0.333 nan 8.250 nan 0.000 0.440 142 D N 1.914 122.276 120.400 -0.063 0.000 2.451 142 D HA 0.187 4.829 4.640 0.002 0.000 0.254 142 D C -0.437 175.930 176.300 0.111 0.000 1.204 142 D CA 0.457 54.460 54.000 0.005 0.000 0.896 142 D CB 0.528 41.294 40.800 -0.057 0.000 1.136 142 D HN 0.229 nan 8.370 nan 0.000 0.499 143 I N 1.595 122.248 120.570 0.140 0.000 2.894 143 I HA 0.328 4.499 4.170 0.002 0.000 0.302 143 I C -1.543 174.620 176.117 0.077 0.000 1.188 143 I CA -0.903 60.423 61.300 0.044 0.000 1.014 143 I CB 1.793 39.642 38.000 -0.252 0.000 1.242 143 I HN 0.241 nan 8.210 nan 0.000 0.430 144 N N 5.170 123.877 118.700 0.012 0.000 2.346 144 N HA 0.388 5.129 4.740 0.002 0.000 0.289 144 N C -1.485 174.007 175.510 -0.031 0.000 1.027 144 N CA -0.331 52.736 53.050 0.029 0.000 0.864 144 N CB 2.955 41.457 38.487 0.024 0.000 1.370 144 N HN 0.255 nan 8.380 nan 0.000 0.481 145 V N 1.860 121.758 119.914 -0.026 0.000 2.483 145 V HA 0.443 4.565 4.120 0.002 0.000 0.295 145 V C -0.493 175.558 176.094 -0.071 0.000 1.035 145 V CA -0.427 61.809 62.300 -0.106 0.000 0.896 145 V CB 1.571 33.304 31.823 -0.150 0.000 0.986 145 V HN 0.554 nan 8.190 nan 0.000 0.447 146 K N 5.445 125.756 120.400 -0.147 0.000 2.471 146 K HA 0.396 4.718 4.320 0.002 0.000 0.252 146 K C -1.827 174.688 176.600 -0.141 0.000 0.938 146 K CA -0.601 55.650 56.287 -0.060 0.000 0.796 146 K CB 1.385 33.861 32.500 -0.040 0.000 1.161 146 K HN 0.716 nan 8.250 nan 0.000 0.425 147 W N 3.249 124.550 121.300 0.001 0.000 2.417 147 W HA 0.369 5.030 4.660 0.002 0.000 0.317 147 W C -0.046 176.471 176.519 -0.004 0.000 1.121 147 W CA -0.471 56.879 57.345 0.009 0.000 1.208 147 W CB 1.281 30.754 29.460 0.021 0.000 1.253 147 W HN 0.223 nan 8.180 nan 0.000 0.533 148 K N 4.462 124.998 120.400 0.227 0.000 2.572 148 K HA 0.380 4.702 4.320 0.002 0.000 0.244 148 K C -0.907 175.723 176.600 0.050 0.000 0.965 148 K CA -0.621 55.723 56.287 0.095 0.000 0.943 148 K CB 1.098 33.606 32.500 0.015 0.000 1.154 148 K HN 0.361 nan 8.250 nan 0.000 0.447 149 I N 3.488 124.046 120.570 -0.019 0.000 2.337 149 I HA -0.004 4.168 4.170 0.002 0.000 0.291 149 I C -0.064 175.906 176.117 -0.246 0.000 1.046 149 I CA 0.002 61.154 61.300 -0.247 0.000 1.324 149 I CB 0.594 38.390 38.000 -0.339 0.000 1.409 149 I HN 0.617 nan 8.210 nan 0.000 0.494 150 D N 6.056 126.288 120.400 -0.281 0.000 2.686 150 D HA -0.209 4.432 4.640 0.002 0.000 0.235 150 D C 1.189 177.438 176.300 -0.086 0.000 1.160 150 D CA 1.461 55.371 54.000 -0.150 0.000 0.645 150 D CB -0.805 39.974 40.800 -0.036 0.000 1.039 150 D HN 1.107 nan 8.370 nan 0.000 0.423 151 G N -1.030 107.719 108.800 -0.085 0.000 2.328 151 G HA2 -0.344 3.617 3.960 0.002 0.000 0.256 151 G HA3 -0.344 3.617 3.960 0.002 0.000 0.256 151 G C 0.448 175.328 174.900 -0.033 0.000 1.014 151 G CA 0.783 45.852 45.100 -0.050 0.000 0.620 151 G HN 0.855 nan 8.290 nan 0.000 0.530 152 S N 0.401 116.080 115.700 -0.036 0.000 2.554 152 S HA 0.520 4.991 4.470 0.002 0.000 0.278 152 S C 0.284 174.881 174.600 -0.004 0.000 1.242 152 S CA -0.009 58.180 58.200 -0.018 0.000 1.051 152 S CB 1.306 64.497 63.200 -0.016 0.000 0.986 152 S HN 0.459 nan 8.310 nan 0.000 0.502 153 E N 1.486 121.694 120.200 0.013 0.000 2.404 153 E HA 0.256 4.607 4.350 0.002 0.000 0.261 153 E C -0.271 176.354 176.600 0.043 0.000 1.074 153 E CA -0.200 56.224 56.400 0.040 0.000 0.917 153 E CB 0.531 30.253 29.700 0.036 0.000 0.965 153 E HN 0.456 nan 8.360 nan 0.000 0.433 154 R N 1.411 121.959 120.500 0.080 0.000 2.698 154 R HA 0.184 4.526 4.340 0.002 0.000 0.275 154 R C -0.663 175.684 176.300 0.079 0.000 1.001 154 R CA -0.110 56.024 56.100 0.057 0.000 0.896 154 R CB 1.201 31.521 30.300 0.033 0.000 1.218 154 R HN 0.612 nan 8.270 nan 0.000 0.462 155 Q N 1.041 120.866 119.800 0.041 0.000 2.101 155 Q HA 0.272 4.614 4.340 0.002 0.000 0.236 155 Q C -0.643 175.366 176.000 0.015 0.000 0.772 155 Q CA -0.292 55.540 55.803 0.048 0.000 0.944 155 Q CB 0.918 29.687 28.738 0.053 0.000 1.171 155 Q HN 0.507 nan 8.270 nan 0.000 0.463 156 N N 0.838 119.534 118.700 -0.006 0.000 2.444 156 N HA 0.389 5.130 4.740 0.002 0.000 0.271 156 N C 0.512 175.990 175.510 -0.054 0.000 1.069 156 N CA 0.871 53.910 53.050 -0.019 0.000 0.965 156 N CB 1.254 39.733 38.487 -0.012 0.000 1.092 156 N HN 0.291 nan 8.380 nan 0.000 0.476 157 G N 0.114 108.882 108.800 -0.053 0.000 2.132 157 G HA2 -0.235 3.726 3.960 0.002 0.000 0.234 157 G HA3 -0.235 3.726 3.960 0.002 0.000 0.234 157 G C -0.311 174.509 174.900 -0.133 0.000 0.989 157 G CA -0.224 44.825 45.100 -0.085 0.000 0.676 157 G HN 0.484 nan 8.290 nan 0.000 0.522 158 V N 1.474 121.324 119.914 -0.108 0.000 2.465 158 V HA 0.646 4.767 4.120 0.002 0.000 0.279 158 V C 0.589 176.668 176.094 -0.024 0.000 1.045 158 V CA -0.385 61.847 62.300 -0.114 0.000 0.938 158 V CB 1.605 33.404 31.823 -0.040 0.000 0.986 158 V HN 0.294 nan 8.190 nan 0.000 0.467 159 L N 5.571 126.782 121.223 -0.021 0.000 2.372 159 L HA 0.569 4.910 4.340 0.002 0.000 0.274 159 L C -0.608 176.265 176.870 0.006 0.000 0.988 159 L CA -0.576 54.269 54.840 0.009 0.000 0.833 159 L CB 1.870 43.927 42.059 -0.003 0.000 1.236 159 L HN 0.564 nan 8.230 nan 0.000 0.410 160 N N 1.545 120.230 118.700 -0.026 0.000 2.405 160 N HA 0.461 5.202 4.740 0.002 0.000 0.299 160 N C -0.862 174.491 175.510 -0.261 0.000 1.075 160 N CA -0.299 52.613 53.050 -0.230 0.000 0.884 160 N CB 2.292 40.533 38.487 -0.409 0.000 1.194 160 N HN 0.395 nan 8.380 nan 0.000 0.491 161 S N 1.458 116.938 115.700 -0.366 0.000 2.677 161 S HA 0.478 4.949 4.470 0.002 0.000 0.283 161 S C -1.457 173.073 174.600 -0.116 0.000 1.159 161 S CA -0.777 57.369 58.200 -0.091 0.000 1.001 161 S CB 0.462 63.680 63.200 0.030 0.000 1.032 161 S HN 0.393 nan 8.310 nan 0.000 0.487 162 W N 3.496 124.862 121.300 0.111 0.000 2.438 162 W HA 0.324 4.985 4.660 0.002 0.000 0.324 162 W C 0.848 177.423 176.519 0.093 0.000 1.119 162 W CA -0.884 56.538 57.345 0.128 0.000 1.221 162 W CB 1.445 30.989 29.460 0.141 0.000 1.253 162 W HN 0.711 nan 8.180 nan 0.000 0.555 163 T N -1.048 113.675 114.554 0.282 0.000 2.868 163 T HA 0.081 4.432 4.350 0.002 0.000 0.292 163 T C 0.168 174.984 174.700 0.192 0.000 1.028 163 T CA -0.643 61.554 62.100 0.161 0.000 1.059 163 T CB 1.373 70.270 68.868 0.049 0.000 0.991 163 T HN 0.198 nan 8.240 nan 0.000 0.531 164 D N 0.659 121.117 120.400 0.097 0.000 2.361 164 D HA 0.053 4.694 4.640 0.002 0.000 0.239 164 D C 0.496 176.741 176.300 -0.091 0.000 1.200 164 D CA -0.053 53.985 54.000 0.064 0.000 0.915 164 D CB 0.531 41.344 40.800 0.021 0.000 1.170 164 D HN 0.618 nan 8.370 nan 0.000 0.444 165 Q N 1.050 120.726 119.800 -0.206 0.000 2.283 165 Q HA -0.064 4.278 4.340 0.002 0.000 0.301 165 Q C -0.039 175.786 176.000 -0.291 0.000 1.063 165 Q CA 0.346 55.824 55.803 -0.541 0.000 0.952 165 Q CB 0.643 29.148 28.738 -0.389 0.000 1.166 165 Q HN 0.406 nan 8.270 nan 0.000 0.381 166 D N 1.102 121.319 120.400 -0.304 0.000 2.383 166 D HA 0.015 4.657 4.640 0.002 0.000 0.248 166 D C 0.644 176.868 176.300 -0.127 0.000 1.170 166 D CA 0.419 54.313 54.000 -0.177 0.000 0.977 166 D CB 1.291 41.993 40.800 -0.164 0.000 1.120 166 D HN 0.607 nan 8.370 nan 0.000 0.481 167 S N 1.403 117.049 115.700 -0.090 0.000 2.362 167 S HA -0.052 4.419 4.470 0.002 0.000 0.221 167 S C 1.109 175.677 174.600 -0.053 0.000 1.032 167 S CA 0.448 58.610 58.200 -0.063 0.000 0.973 167 S CB -0.020 63.150 63.200 -0.050 0.000 0.849 167 S HN 0.386 nan 8.310 nan 0.000 0.465 168 K N 2.093 122.460 120.400 -0.054 0.000 2.708 168 K HA 0.237 4.559 4.320 0.002 0.000 0.219 168 K C -0.279 176.291 176.600 -0.049 0.000 1.068 168 K CA 0.776 57.037 56.287 -0.043 0.000 1.212 168 K CB 0.084 32.563 32.500 -0.035 0.000 0.978 168 K HN 0.832 nan 8.250 nan 0.000 0.475 169 D N -4.378 115.984 120.400 -0.064 0.000 1.294 169 D HA -0.076 4.565 4.640 0.002 0.000 0.844 169 D C 0.240 176.484 176.300 -0.094 0.000 0.420 169 D CA 0.447 54.406 54.000 -0.069 0.000 1.370 169 D CB -0.057 40.711 40.800 -0.054 0.000 0.992 169 D HN -0.133 nan 8.370 nan 0.000 0.399 170 S N -0.903 114.727 115.700 -0.118 0.000 2.765 170 S HA -0.159 4.313 4.470 0.002 0.000 0.266 170 S C 0.605 175.096 174.600 -0.181 0.000 1.302 170 S CA 1.054 59.164 58.200 -0.150 0.000 1.274 170 S CB -2.468 60.653 63.200 -0.132 0.000 1.559 170 S HN 1.133 nan 8.310 nan 0.000 0.658 171 T N -0.767 113.688 114.554 -0.164 0.000 2.732 171 T HA 0.623 4.975 4.350 0.002 0.000 0.287 171 T C -0.024 174.412 174.700 -0.441 0.000 0.993 171 T CA -0.148 61.872 62.100 -0.134 0.000 0.966 171 T CB 0.521 69.343 68.868 -0.077 0.000 1.047 171 T HN 0.230 nan 8.240 nan 0.000 0.527 172 Y N -1.059 118.995 120.300 -0.409 0.000 2.587 172 Y HA 0.641 5.192 4.550 0.002 0.000 0.337 172 Y C 0.446 175.856 175.900 -0.816 0.000 1.065 172 Y CA -0.842 56.896 58.100 -0.604 0.000 1.126 172 Y CB 2.624 40.648 38.460 -0.728 0.000 1.279 172 Y HN 0.788 nan 8.280 nan 0.000 0.489 173 S N 1.830 117.390 115.700 -0.232 0.000 2.546 173 S HA 0.651 5.122 4.470 0.002 0.000 0.274 173 S C -1.309 173.395 174.600 0.173 0.000 1.121 173 S CA -0.851 57.339 58.200 -0.015 0.000 0.887 173 S CB 1.866 65.043 63.200 -0.038 0.000 1.094 173 S HN 0.577 nan 8.310 nan 0.000 0.474 174 M N 2.354 122.097 119.600 0.238 0.000 2.550 174 M HA 0.582 5.063 4.480 0.002 0.000 0.292 174 M C -1.412 174.915 176.300 0.046 0.000 1.221 174 M CA -0.474 54.834 55.300 0.013 0.000 0.873 174 M CB 2.265 34.816 32.600 -0.081 0.000 1.727 174 M HN 0.808 nan 8.290 nan 0.000 0.459 175 S N 1.170 116.852 115.700 -0.030 0.000 2.547 175 S HA 0.674 5.146 4.470 0.002 0.000 0.281 175 S C -1.285 173.335 174.600 0.033 0.000 1.118 175 S CA -0.587 57.703 58.200 0.150 0.000 0.947 175 S CB 2.070 65.449 63.200 0.299 0.000 1.053 175 S HN 0.610 nan 8.310 nan 0.000 0.482 176 S N 1.650 117.433 115.700 0.139 0.000 2.519 176 S HA 0.724 5.195 4.470 0.002 0.000 0.309 176 S C -1.034 173.768 174.600 0.338 0.000 1.100 176 S CA -0.401 57.938 58.200 0.230 0.000 1.059 176 S CB 1.197 64.596 63.200 0.331 0.000 1.008 176 S HN 0.818 nan 8.310 nan 0.000 0.478 177 T N 4.833 119.478 114.554 0.152 0.000 2.815 177 T HA 0.363 4.714 4.350 0.002 0.000 0.289 177 T C -0.937 173.612 174.700 -0.252 0.000 1.000 177 T CA -0.413 61.679 62.100 -0.014 0.000 0.958 177 T CB 0.910 69.756 68.868 -0.037 0.000 0.944 177 T HN 0.445 nan 8.240 nan 0.000 0.442 178 L N 4.514 125.357 121.223 -0.632 0.000 2.261 178 L HA 0.520 4.861 4.340 0.002 0.000 0.289 178 L C -0.169 176.419 176.870 -0.471 0.000 1.059 178 L CA 0.293 54.664 54.840 -0.783 0.000 0.816 178 L CB 0.406 41.585 42.059 -1.466 0.000 1.191 178 L HN 0.541 nan 8.230 nan 0.000 0.431 179 T N 6.725 121.096 114.554 -0.305 0.000 2.771 179 T HA 0.667 5.018 4.350 0.002 0.000 0.281 179 T C -0.119 174.481 174.700 -0.167 0.000 0.982 179 T CA -0.287 61.681 62.100 -0.219 0.000 0.978 179 T CB 0.831 69.608 68.868 -0.151 0.000 0.930 179 T HN 0.472 nan 8.240 nan 0.000 0.447 180 L N 1.745 122.880 121.223 -0.147 0.000 2.257 180 L HA 0.649 4.990 4.340 0.002 0.000 0.257 180 L C 0.741 177.591 176.870 -0.033 0.000 1.033 180 L CA -1.352 53.450 54.840 -0.064 0.000 0.835 180 L CB 1.919 43.973 42.059 -0.008 0.000 1.398 180 L HN 0.601 nan 8.230 nan 0.000 0.429 181 T N -3.142 111.423 114.554 0.018 0.000 2.882 181 T HA 0.136 4.488 4.350 0.002 0.000 0.287 181 T C 0.760 175.509 174.700 0.081 0.000 1.014 181 T CA -0.663 61.456 62.100 0.032 0.000 1.049 181 T CB 1.511 70.402 68.868 0.039 0.000 1.001 181 T HN 0.656 nan 8.240 nan 0.000 0.525 182 K N 0.416 120.862 120.400 0.077 0.000 2.103 182 K HA -0.191 4.131 4.320 0.002 0.000 0.207 182 K C 1.232 177.932 176.600 0.166 0.000 1.048 182 K CA 1.744 58.115 56.287 0.140 0.000 0.930 182 K CB -0.260 32.297 32.500 0.096 0.000 0.716 182 K HN 0.591 nan 8.250 nan 0.000 0.444 183 D N 0.614 121.077 120.400 0.105 0.000 2.097 183 D HA -0.176 4.465 4.640 0.002 0.000 0.197 183 D C 1.852 178.216 176.300 0.107 0.000 0.984 183 D CA 1.292 55.342 54.000 0.083 0.000 0.826 183 D CB -0.140 40.691 40.800 0.052 0.000 0.973 183 D HN 0.399 nan 8.370 nan 0.000 0.460 184 E N -0.121 120.158 120.200 0.130 0.000 2.153 184 E HA -0.221 4.130 4.350 0.002 0.000 0.194 184 E C 2.051 178.827 176.600 0.293 0.000 0.988 184 E CA 0.834 57.339 56.400 0.174 0.000 0.811 184 E CB -0.410 29.372 29.700 0.137 0.000 0.746 184 E HN 0.403 nan 8.360 nan 0.000 0.466 185 Y N 0.990 121.384 120.300 0.156 0.000 2.286 185 Y HA 0.092 4.643 4.550 0.002 0.000 0.293 185 Y C 1.535 177.600 175.900 0.274 0.000 1.124 185 Y CA 1.646 59.885 58.100 0.231 0.000 1.178 185 Y CB 0.015 38.523 38.460 0.081 0.000 1.010 185 Y HN 0.061 nan 8.280 nan 0.000 0.536 186 E N 0.479 120.678 120.200 -0.003 0.000 2.418 186 E HA -0.122 4.229 4.350 0.002 0.000 0.197 186 E C 1.466 178.005 176.600 -0.102 0.000 1.026 186 E CA 0.572 56.885 56.400 -0.145 0.000 0.862 186 E CB -0.073 29.609 29.700 -0.030 0.000 0.799 186 E HN 0.579 nan 8.360 nan 0.000 0.518 187 R N 0.382 120.853 120.500 -0.049 0.000 2.391 187 R HA 0.107 4.449 4.340 0.002 0.000 0.249 187 R C 0.106 176.136 176.300 -0.452 0.000 0.957 187 R CA 0.143 56.130 56.100 -0.188 0.000 1.093 187 R CB 0.104 30.298 30.300 -0.177 0.000 1.156 187 R HN 0.070 nan 8.270 nan 0.000 0.526 188 H N -1.096 117.901 119.070 -0.121 0.000 2.977 188 H HA 0.224 4.781 4.556 0.002 0.000 0.350 188 H C -0.437 174.733 175.328 -0.263 0.000 1.238 188 H CA -0.909 55.016 56.048 -0.205 0.000 1.124 188 H CB 1.923 31.515 29.762 -0.284 0.000 1.866 188 H HN -0.002 nan 8.280 nan 0.000 0.550 189 N N -0.069 118.521 118.700 -0.182 0.000 2.529 189 N HA -0.070 4.672 4.740 0.002 0.000 0.231 189 N C -0.078 175.272 175.510 -0.266 0.000 1.072 189 N CA 0.319 53.267 53.050 -0.170 0.000 0.854 189 N CB 0.971 39.393 38.487 -0.107 0.000 1.465 189 N HN 0.373 nan 8.380 nan 0.000 0.452 190 S N 0.330 115.803 115.700 -0.378 0.000 2.438 190 S HA 0.422 4.893 4.470 0.002 0.000 0.316 190 S C -1.449 172.804 174.600 -0.578 0.000 1.084 190 S CA -0.545 57.430 58.200 -0.375 0.000 1.107 190 S CB 0.105 63.175 63.200 -0.217 0.000 0.981 190 S HN 0.173 nan 8.310 nan 0.000 0.466 191 Y N 2.742 122.800 120.300 -0.403 0.000 2.341 191 Y HA 0.541 5.093 4.550 0.002 0.000 0.338 191 Y C 0.783 176.582 175.900 -0.168 0.000 0.965 191 Y CA -0.530 57.409 58.100 -0.269 0.000 1.108 191 Y CB 2.321 40.553 38.460 -0.379 0.000 1.180 191 Y HN 0.793 nan 8.280 nan 0.000 0.458 192 T N -0.240 114.394 114.554 0.132 0.000 2.903 192 T HA 0.525 4.876 4.350 0.002 0.000 0.299 192 T C -1.407 173.197 174.700 -0.161 0.000 1.093 192 T CA -0.760 61.337 62.100 -0.004 0.000 1.002 192 T CB 1.426 70.263 68.868 -0.052 0.000 1.127 192 T HN 0.702 nan 8.240 nan 0.000 0.488 193 c N 2.633 121.033 118.600 -0.334 0.000 2.301 193 c HA 0.597 5.168 4.570 0.002 0.000 0.323 193 c C -0.272 173.600 174.090 -0.364 0.000 1.265 193 c CA -0.355 55.596 56.329 -0.630 0.000 1.503 193 c CB -0.192 41.914 42.510 -0.674 0.000 2.195 193 c HN 0.961 nan 8.230 nan 0.000 0.477 194 E N 3.880 123.880 120.200 -0.334 0.000 2.101 194 E HA 0.453 4.804 4.350 0.002 0.000 0.260 194 E C -0.484 176.008 176.600 -0.181 0.000 0.897 194 E CA -0.100 56.182 56.400 -0.197 0.000 0.744 194 E CB 1.585 31.207 29.700 -0.130 0.000 1.140 194 E HN 0.789 nan 8.360 nan 0.000 0.419 195 A N 3.101 125.825 122.820 -0.160 0.000 2.276 195 A HA 0.403 4.724 4.320 0.002 0.000 0.300 195 A C -0.041 177.487 177.584 -0.093 0.000 1.235 195 A CA -0.268 51.680 52.037 -0.148 0.000 0.867 195 A CB 0.626 19.524 19.000 -0.169 0.000 1.137 195 A HN 0.395 nan 8.150 nan 0.000 0.527 196 T N 3.618 118.129 114.554 -0.071 0.000 2.786 196 T HA 0.525 4.877 4.350 0.002 0.000 0.283 196 T C -0.767 173.944 174.700 0.019 0.000 0.992 196 T CA -0.105 61.980 62.100 -0.027 0.000 0.954 196 T CB 0.250 69.101 68.868 -0.028 0.000 0.934 196 T HN 0.742 nan 8.240 nan 0.000 0.440 197 H N 2.257 121.272 119.070 -0.092 0.000 3.038 197 H HA 0.272 4.829 4.556 0.002 0.000 0.362 197 H C 0.866 176.172 175.328 -0.038 0.000 1.167 197 H CA -0.619 55.374 56.048 -0.090 0.000 1.197 197 H CB 1.748 31.421 29.762 -0.148 0.000 1.840 197 H HN 0.604 nan 8.280 nan 0.000 0.540 198 K N 1.398 121.413 120.400 -0.642 0.000 2.137 198 K HA -0.262 4.060 4.320 0.002 0.000 0.216 198 K C 1.288 177.767 176.600 -0.202 0.000 1.052 198 K CA 2.969 58.998 56.287 -0.429 0.000 0.939 198 K CB -0.354 31.843 32.500 -0.506 0.000 0.724 198 K HN 0.690 nan 8.250 nan 0.000 0.465 199 T N -2.011 112.481 114.554 -0.102 0.000 3.155 199 T HA 0.018 4.369 4.350 0.002 0.000 0.264 199 T C 0.712 175.462 174.700 0.083 0.000 1.160 199 T CA 0.548 62.715 62.100 0.112 0.000 1.075 199 T CB 0.022 69.071 68.868 0.301 0.000 0.921 199 T HN 0.169 nan 8.240 nan 0.000 0.533 200 S N -0.772 114.956 115.700 0.046 0.000 2.565 200 S HA 0.493 4.964 4.470 0.002 0.000 0.269 200 S C 0.713 175.315 174.600 0.005 0.000 1.153 200 S CA -0.204 58.014 58.200 0.031 0.000 0.835 200 S CB 1.573 64.799 63.200 0.043 0.000 1.122 200 S HN 0.321 nan 8.310 nan 0.000 0.462 201 T N 0.157 114.712 114.554 0.001 0.000 3.023 201 T HA 0.186 4.538 4.350 0.002 0.000 0.249 201 T C 0.743 175.439 174.700 -0.008 0.000 1.050 201 T CA 0.449 62.545 62.100 -0.007 0.000 1.088 201 T CB -0.295 68.569 68.868 -0.007 0.000 0.946 201 T HN 0.740 nan 8.240 nan 0.000 0.480 202 S N 2.470 118.167 115.700 -0.005 0.000 2.410 202 S HA 0.531 5.002 4.470 0.002 0.000 0.304 202 S C -2.937 171.657 174.600 -0.012 0.000 1.095 202 S CA -1.577 56.617 58.200 -0.009 0.000 1.089 202 S CB 0.526 63.722 63.200 -0.007 0.000 0.968 202 S HN -0.009 nan 8.310 nan 0.000 0.480 203 P HA -0.005 nan 4.420 nan 0.000 0.263 203 P C -0.445 176.833 177.300 -0.037 0.000 1.162 203 P CA 0.321 63.403 63.100 -0.031 0.000 0.758 203 P CB 0.217 31.893 31.700 -0.040 0.000 0.773 204 I N 3.321 123.864 120.570 -0.046 0.000 2.352 204 I HA 0.150 4.321 4.170 0.002 0.000 0.290 204 I C 0.426 176.497 176.117 -0.077 0.000 1.036 204 I CA -0.542 60.727 61.300 -0.051 0.000 1.336 204 I CB 0.643 38.613 38.000 -0.051 0.000 1.407 204 I HN 0.084 nan 8.210 nan 0.000 0.497 205 V N 4.143 124.016 119.914 -0.069 0.000 2.487 205 V HA 0.586 4.708 4.120 0.002 0.000 0.298 205 V C -0.488 175.560 176.094 -0.075 0.000 1.028 205 V CA -0.792 61.457 62.300 -0.086 0.000 0.860 205 V CB 1.745 33.525 31.823 -0.072 0.000 0.991 205 V HN 0.591 nan 8.190 nan 0.000 0.427 206 K N 3.104 123.447 120.400 -0.095 0.000 2.318 206 K HA 0.868 5.189 4.320 0.002 0.000 0.249 206 K C -0.485 176.088 176.600 -0.045 0.000 0.942 206 K CA -0.279 55.967 56.287 -0.069 0.000 0.808 206 K CB 2.358 34.806 32.500 -0.087 0.000 1.189 206 K HN 1.149 nan 8.250 nan 0.000 0.428 207 S N 0.865 116.574 115.700 0.014 0.000 2.611 207 S HA 0.753 5.225 4.470 0.002 0.000 0.268 207 S C -1.210 173.496 174.600 0.176 0.000 1.156 207 S CA -1.024 57.215 58.200 0.065 0.000 0.817 207 S CB 1.055 64.242 63.200 -0.021 0.000 1.122 207 S HN 0.551 nan 8.310 nan 0.000 0.466 208 F N -0.658 119.338 119.950 0.076 0.000 2.631 208 F HA 0.807 5.335 4.527 0.002 0.000 0.308 208 F C -1.425 174.451 175.800 0.126 0.000 1.097 208 F CA -0.949 57.099 58.000 0.081 0.000 0.952 208 F CB 1.327 40.377 39.000 0.083 0.000 1.307 208 F HN 0.558 nan 8.300 nan 0.000 0.450 209 N N 1.904 120.682 118.700 0.130 0.000 2.284 209 N HA 0.353 5.094 4.740 0.002 0.000 0.300 209 N C 0.132 175.764 175.510 0.203 0.000 1.047 209 N CA -0.791 52.278 53.050 0.032 0.000 0.821 209 N CB 2.424 40.913 38.487 0.002 0.000 1.337 209 N HN 0.720 nan 8.380 nan 0.000 0.482 210 R N 0.623 121.231 120.500 0.181 0.000 2.193 210 R HA 0.009 4.351 4.340 0.002 0.000 0.229 210 R C 1.083 177.460 176.300 0.128 0.000 1.110 210 R CA 0.822 57.058 56.100 0.226 0.000 0.988 210 R CB -0.063 30.319 30.300 0.138 0.000 0.871 210 R HN 0.657 nan 8.270 nan 0.000 0.458 211 A N 0.000 122.866 122.820 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 52.069 52.037 0.053 0.000 0.836 211 A CB 0.000 19.015 19.000 0.025 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486