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 3piq_1_I DATA FIRST_RESID 3 DATA SEQUENCE VLTQPPSXVS VAPGKTARIT cGGNNIANKN VHWYQQKPGQ APVLVIYYDD DATA SEQUENCE DRPSGIPDRF SGSNSGNTAT LTISRVEAGD EADYYcQVWD SNHVVFGGGT DATA SEQUENCE QLTLGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKADS DATA SEQUENCE SPVKAGVETT TPSKQSNNKY AASSYLSLTP EQWKSHRSYS cQVTHEGSTV DATA SEQUENCE EKTVAP 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.116 176.094 0.036 0.000 1.182 3 V CA 0.000 62.320 62.300 0.033 0.000 1.235 3 V CB 0.000 31.836 31.823 0.021 0.000 1.184 4 L N 1.696 122.943 121.223 0.040 0.000 2.490 4 L HA 0.329 4.669 4.340 0.000 0.000 0.274 4 L C 0.417 177.322 176.870 0.058 0.000 1.201 4 L CA 1.251 56.115 54.840 0.041 0.000 0.869 4 L CB 0.646 42.723 42.059 0.030 0.000 1.123 4 L HN 0.242 nan 8.230 nan 0.000 0.484 5 T N 3.346 117.934 114.554 0.056 0.000 2.833 5 T HA 0.354 4.704 4.350 0.000 0.000 0.297 5 T C -0.289 174.456 174.700 0.075 0.000 1.015 5 T CA -0.655 61.483 62.100 0.063 0.000 0.963 5 T CB 1.299 70.197 68.868 0.051 0.000 0.955 5 T HN 0.483 nan 8.240 nan 0.000 0.449 6 Q N 3.040 122.892 119.800 0.087 0.000 2.215 6 Q HA 0.459 4.799 4.340 0.000 0.000 0.256 6 Q C -2.358 173.687 176.000 0.076 0.000 0.972 6 Q CA -2.370 53.491 55.803 0.097 0.000 0.889 6 Q CB 1.536 30.343 28.738 0.113 0.000 1.281 6 Q HN 0.377 nan 8.270 nan 0.000 0.456 7 P HA 0.144 nan 4.420 nan 0.000 0.280 7 P C -2.391 174.937 177.300 0.046 0.000 1.244 7 P CA -1.444 61.687 63.100 0.052 0.000 0.784 7 P CB 1.015 32.741 31.700 0.045 0.000 0.913 8 P HA -0.148 nan 4.420 nan 0.000 0.214 8 P C 0.699 178.016 177.300 0.029 0.000 1.169 8 P CA 1.712 64.833 63.100 0.034 0.000 0.908 8 P CB 0.174 31.892 31.700 0.030 0.000 0.791 12 S N 0.962 116.658 115.700 -0.007 0.000 2.538 12 S HA 0.976 5.446 4.470 0.000 0.000 0.288 12 S C -0.449 174.150 174.600 -0.002 0.000 1.108 12 S CA -0.224 57.977 58.200 0.001 0.000 0.971 12 S CB 1.741 64.942 63.200 0.002 0.000 1.041 12 S HN 2.148 nan 8.310 nan 0.000 0.483 13 V N -0.710 119.208 119.914 0.006 0.000 3.114 13 V HA 1.038 5.158 4.120 0.000 0.000 0.308 13 V C -0.336 175.766 176.094 0.013 0.000 1.168 13 V CA -1.307 60.992 62.300 -0.003 0.000 1.015 13 V CB 1.282 33.088 31.823 -0.027 0.000 1.050 13 V HN 1.020 nan 8.190 nan 0.000 0.433 14 A N 2.361 125.185 122.820 0.005 0.000 2.293 14 A HA 0.874 5.194 4.320 0.000 0.000 0.302 14 A C -2.437 175.148 177.584 0.003 0.000 1.119 14 A CA -1.932 50.112 52.037 0.012 0.000 0.823 14 A CB 0.339 19.343 19.000 0.007 0.000 1.097 14 A HN 0.838 nan 8.150 nan 0.000 0.491 15 P HA 0.208 nan 4.420 nan 0.000 0.258 15 P C 0.803 178.099 177.300 -0.007 0.000 1.214 15 P CA 1.567 64.669 63.100 0.004 0.000 0.872 15 P CB 0.345 32.051 31.700 0.011 0.000 0.890 16 G N 3.821 112.610 108.800 -0.019 0.000 3.435 16 G HA2 -0.155 3.806 3.960 0.000 0.000 0.197 16 G HA3 -0.155 3.806 3.960 0.000 0.000 0.197 16 G C -0.009 174.869 174.900 -0.036 0.000 1.497 16 G CA -0.559 44.526 45.100 -0.024 0.000 1.043 16 G HN 0.460 nan 8.290 nan 0.000 0.466 17 K N 1.811 122.191 120.400 -0.033 0.000 2.344 17 K HA 0.433 4.753 4.320 0.000 0.000 0.260 17 K C 0.763 177.326 176.600 -0.062 0.000 0.988 17 K CA 0.880 57.142 56.287 -0.042 0.000 0.909 17 K CB 0.351 32.831 32.500 -0.034 0.000 0.968 17 K HN 0.547 nan 8.250 nan 0.000 0.505 18 T N -2.046 112.464 114.554 -0.073 0.000 2.934 18 T HA 0.613 4.963 4.350 0.000 0.000 0.283 18 T C -0.376 174.259 174.700 -0.109 0.000 1.005 18 T CA -1.093 60.945 62.100 -0.104 0.000 1.041 18 T CB 1.616 70.419 68.868 -0.109 0.000 1.042 18 T HN 0.550 nan 8.240 nan 0.000 0.505 19 A N 2.505 125.236 122.820 -0.148 0.000 2.342 19 A HA 0.796 5.116 4.320 0.000 0.000 0.323 19 A C -0.189 177.285 177.584 -0.183 0.000 1.125 19 A CA -1.090 50.857 52.037 -0.150 0.000 0.785 19 A CB 0.973 19.875 19.000 -0.163 0.000 1.221 19 A HN 0.735 nan 8.150 nan 0.000 0.463 20 R N 1.336 121.747 120.500 -0.147 0.000 2.589 20 R HA 0.660 5.000 4.340 0.000 0.000 0.293 20 R C -1.219 174.994 176.300 -0.145 0.000 0.963 20 R CA -0.468 55.541 56.100 -0.152 0.000 0.905 20 R CB 1.230 31.470 30.300 -0.100 0.000 1.144 20 R HN 0.687 nan 8.270 nan 0.000 0.459 21 I N 0.852 121.315 120.570 -0.179 0.000 2.466 21 I HA 0.191 4.361 4.170 0.000 0.000 0.289 21 I C 0.266 176.391 176.117 0.013 0.000 1.026 21 I CA -0.714 60.523 61.300 -0.104 0.000 1.078 21 I CB 2.434 40.329 38.000 -0.175 0.000 1.249 21 I HN 0.412 nan 8.210 nan 0.000 0.429 22 T N 4.699 119.309 114.554 0.092 0.000 2.795 22 T HA 0.347 4.697 4.350 0.000 0.000 0.282 22 T C -0.873 173.961 174.700 0.223 0.000 0.980 22 T CA -0.321 61.864 62.100 0.142 0.000 1.012 22 T CB 0.925 69.841 68.868 0.080 0.000 0.936 22 T HN 0.719 nan 8.240 nan 0.000 0.457 23 c N 5.335 124.091 118.600 0.260 0.000 2.521 23 c HA 0.808 5.378 4.570 0.000 0.000 0.291 23 c C 0.721 174.873 174.090 0.103 0.000 1.074 23 c CA -0.359 56.077 56.329 0.177 0.000 1.495 23 c CB -1.150 41.431 42.510 0.117 0.000 1.862 23 c HN 1.092 nan 8.230 nan 0.000 0.418 24 G N 2.435 111.282 108.800 0.079 0.000 2.434 24 G HA2 0.801 4.761 3.960 0.000 0.000 0.330 24 G HA3 0.801 4.761 3.960 0.000 0.000 0.330 24 G C -0.243 174.682 174.900 0.042 0.000 1.155 24 G CA 0.001 45.136 45.100 0.058 0.000 0.917 24 G HN 1.415 nan 8.290 nan 0.000 0.493 25 G N -0.187 108.634 108.800 0.035 0.000 2.433 25 G HA2 0.315 4.275 3.960 0.000 0.000 0.306 25 G HA3 0.315 4.275 3.960 0.000 0.000 0.306 25 G C -0.929 173.984 174.900 0.023 0.000 1.627 25 G CA -1.038 44.078 45.100 0.027 0.000 0.893 25 G HN 0.739 nan 8.290 nan 0.000 0.648 26 N N 1.560 120.271 118.700 0.018 0.000 2.217 26 N HA -0.010 4.730 4.740 0.000 0.000 0.268 26 N C 0.831 176.350 175.510 0.015 0.000 1.290 26 N CA 0.749 53.808 53.050 0.015 0.000 0.831 26 N CB 0.150 38.644 38.487 0.010 0.000 1.057 26 N HN 0.547 nan 8.380 nan 0.000 0.481 27 N N 2.229 120.939 118.700 0.017 0.000 2.689 27 N HA -0.254 4.486 4.740 0.000 0.000 0.263 27 N C 0.420 175.944 175.510 0.022 0.000 0.987 27 N CA 0.452 53.513 53.050 0.018 0.000 0.782 27 N CB -0.842 37.654 38.487 0.015 0.000 0.903 27 N HN 0.650 nan 8.380 nan 0.000 0.547 28 I N -0.866 119.720 120.570 0.026 0.000 3.564 28 I HA -0.039 4.131 4.170 0.000 0.000 0.294 28 I C 1.740 177.878 176.117 0.035 0.000 1.289 28 I CA 0.455 61.773 61.300 0.030 0.000 1.325 28 I CB 0.040 38.058 38.000 0.030 0.000 1.039 28 I HN 0.408 nan 8.210 nan 0.000 0.474 29 A N 0.544 123.384 122.820 0.033 0.000 2.067 29 A HA -0.089 4.231 4.320 0.000 0.000 0.217 29 A C 1.755 179.361 177.584 0.037 0.000 1.156 29 A CA 0.851 52.908 52.037 0.034 0.000 0.683 29 A CB -0.336 18.680 19.000 0.028 0.000 0.808 29 A HN 0.469 nan 8.150 nan 0.000 0.455 30 N N 0.547 119.269 118.700 0.038 0.000 2.396 30 N HA -0.026 4.714 4.740 0.000 0.000 0.180 30 N C 0.161 175.711 175.510 0.066 0.000 1.028 30 N CA 0.780 53.857 53.050 0.045 0.000 0.893 30 N CB 0.019 38.529 38.487 0.039 0.000 0.967 30 N HN 0.328 nan 8.380 nan 0.000 0.440 31 K N 1.515 121.956 120.400 0.067 0.000 2.098 31 K HA 0.271 4.591 4.320 0.000 0.000 0.258 31 K C -0.043 176.614 176.600 0.093 0.000 0.973 31 K CA -0.495 55.850 56.287 0.095 0.000 0.898 31 K CB 1.156 33.704 32.500 0.080 0.000 1.057 31 K HN 0.016 nan 8.250 nan 0.000 0.447 32 N N 0.961 119.745 118.700 0.140 0.000 2.455 32 N HA 0.214 4.954 4.740 0.000 0.000 0.280 32 N C -0.658 174.864 175.510 0.020 0.000 1.055 32 N CA -0.364 52.753 53.050 0.111 0.000 0.961 32 N CB 1.569 40.219 38.487 0.271 0.000 1.121 32 N HN 0.103 nan 8.380 nan 0.000 0.476 33 V N 2.604 122.428 119.914 -0.150 0.000 2.513 33 V HA 0.340 4.460 4.120 0.000 0.000 0.299 33 V C -0.623 175.167 176.094 -0.506 0.000 1.035 33 V CA -0.653 61.506 62.300 -0.236 0.000 0.889 33 V CB 1.369 33.060 31.823 -0.220 0.000 0.988 33 V HN 0.671 nan 8.190 nan 0.000 0.440 34 H N 1.595 120.422 119.070 -0.406 0.000 2.797 34 H HA 0.665 5.221 4.556 0.000 0.000 0.372 34 H C -1.530 173.402 175.328 -0.661 0.000 1.168 34 H CA -0.839 54.977 56.048 -0.388 0.000 1.163 34 H CB 1.372 30.945 29.762 -0.315 0.000 1.778 34 H HN 0.630 nan 8.280 nan 0.000 0.551 35 W N 1.340 122.523 121.300 -0.195 0.000 2.739 35 W HA 0.526 5.186 4.660 0.000 0.000 0.331 35 W C -1.313 175.041 176.519 -0.275 0.000 1.049 35 W CA -0.628 56.660 57.345 -0.095 0.000 1.234 35 W CB 1.072 30.567 29.460 0.059 0.000 1.404 35 W HN 0.442 nan 8.180 nan 0.000 0.477 36 Y N 1.293 121.888 120.300 0.491 0.000 2.462 36 Y HA 0.342 4.892 4.550 0.000 0.000 0.346 36 Y C -0.017 176.091 175.900 0.347 0.000 0.976 36 Y CA -1.343 56.974 58.100 0.360 0.000 1.044 36 Y CB 2.213 40.857 38.460 0.305 0.000 1.230 36 Y HN 0.309 nan 8.280 nan 0.000 0.455 37 Q N 3.660 123.661 119.800 0.335 0.000 2.394 37 Q HA 0.242 4.582 4.340 0.000 0.000 0.259 37 Q C -1.280 174.734 176.000 0.023 0.000 1.021 37 Q CA -0.657 55.165 55.803 0.031 0.000 0.805 37 Q CB 1.200 29.967 28.738 0.048 0.000 1.226 37 Q HN 0.790 nan 8.270 nan 0.000 0.476 38 Q N 4.676 124.481 119.800 0.008 0.000 2.431 38 Q HA 0.252 4.593 4.340 0.000 0.000 0.249 38 Q C -0.962 175.035 176.000 -0.006 0.000 1.025 38 Q CA -0.371 55.463 55.803 0.052 0.000 0.835 38 Q CB 0.870 29.701 28.738 0.154 0.000 1.207 38 Q HN 0.475 nan 8.270 nan 0.000 0.490 39 K N 3.624 124.018 120.400 -0.010 0.000 2.319 39 K HA 0.210 4.530 4.320 0.000 0.000 0.265 39 K C -2.332 174.279 176.600 0.018 0.000 1.000 39 K CA -1.559 54.728 56.287 0.000 0.000 0.943 39 K CB 0.232 32.740 32.500 0.013 0.000 0.950 39 K HN 0.434 nan 8.250 nan 0.000 0.485 40 P HA -0.104 nan 4.420 nan 0.000 0.260 40 P C 0.612 177.922 177.300 0.017 0.000 1.185 40 P CA 1.017 64.133 63.100 0.028 0.000 0.763 40 P CB 0.494 32.212 31.700 0.031 0.000 0.776 41 G N 2.639 111.447 108.800 0.012 0.000 4.365 41 G HA2 -0.269 3.691 3.960 0.000 0.000 0.214 41 G HA3 -0.269 3.691 3.960 0.000 0.000 0.214 41 G C 0.337 175.236 174.900 -0.002 0.000 1.450 41 G CA -0.194 44.907 45.100 0.003 0.000 0.937 41 G HN 0.564 nan 8.290 nan 0.000 0.625 42 Q N 1.063 120.864 119.800 0.002 0.000 2.793 42 Q HA 0.475 4.815 4.340 0.000 0.000 0.220 42 Q C 0.674 176.670 176.000 -0.006 0.000 1.123 42 Q CA 0.228 56.031 55.803 -0.000 0.000 1.073 42 Q CB 0.270 29.013 28.738 0.008 0.000 1.315 42 Q HN 1.128 nan 8.270 nan 0.000 0.619 43 A N 1.039 123.854 122.820 -0.009 0.000 2.304 43 A HA 0.513 4.833 4.320 0.000 0.000 0.301 43 A C -2.194 175.389 177.584 -0.001 0.000 1.132 43 A CA -1.474 50.551 52.037 -0.019 0.000 0.819 43 A CB -0.048 18.935 19.000 -0.027 0.000 1.094 43 A HN 0.415 nan 8.150 nan 0.000 0.492 44 P HA 0.224 nan 4.420 nan 0.000 0.270 44 P C -0.907 176.443 177.300 0.085 0.000 1.216 44 P CA 0.065 63.190 63.100 0.042 0.000 0.788 44 P CB 0.357 32.041 31.700 -0.025 0.000 0.883 45 V N 2.122 122.138 119.914 0.170 0.000 2.612 45 V HA 0.168 4.288 4.120 0.000 0.000 0.301 45 V C -0.359 175.888 176.094 0.255 0.000 1.059 45 V CA -0.826 61.572 62.300 0.164 0.000 0.886 45 V CB 1.872 33.747 31.823 0.087 0.000 1.007 45 V HN 0.377 nan 8.190 nan 0.000 0.426 46 L N 6.456 127.828 121.223 0.248 0.000 2.410 46 L HA 0.347 4.688 4.340 0.000 0.000 0.273 46 L C 0.885 177.779 176.870 0.039 0.000 1.144 46 L CA 0.959 55.884 54.840 0.141 0.000 0.863 46 L CB 1.432 43.539 42.059 0.080 0.000 1.140 46 L HN 0.635 nan 8.230 nan 0.000 0.463 47 V N 3.080 123.010 119.914 0.028 0.000 3.359 47 V HA 0.491 4.611 4.120 0.000 0.000 0.245 47 V C 0.615 176.728 176.094 0.031 0.000 1.247 47 V CA 0.026 62.284 62.300 -0.070 0.000 1.145 47 V CB -0.053 31.665 31.823 -0.175 0.000 0.906 47 V HN 0.545 nan 8.190 nan 0.000 0.464 48 I N 1.207 121.877 120.570 0.165 0.000 2.692 48 I HA 0.592 4.762 4.170 0.000 0.000 0.293 48 I C -1.425 174.890 176.117 0.330 0.000 1.200 48 I CA -0.930 60.515 61.300 0.242 0.000 1.036 48 I CB 2.597 40.713 38.000 0.194 0.000 1.258 48 I HN 0.465 nan 8.210 nan 0.000 0.421 49 Y N 3.113 123.445 120.300 0.054 0.000 2.597 49 Y HA 0.590 5.140 4.550 0.000 0.000 0.340 49 Y C -0.885 174.960 175.900 -0.091 0.000 1.097 49 Y CA -1.391 56.676 58.100 -0.054 0.000 1.037 49 Y CB 0.809 39.305 38.460 0.060 0.000 1.305 49 Y HN 0.488 nan 8.280 nan 0.000 0.463 50 Y N 2.991 123.004 120.300 -0.479 0.000 3.305 50 Y HA -0.273 4.277 4.550 0.000 0.000 0.209 50 Y C 0.583 176.333 175.900 -0.250 0.000 1.354 50 Y CA 1.304 59.186 58.100 -0.364 0.000 1.392 50 Y CB -2.065 36.267 38.460 -0.213 0.000 1.446 50 Y HN 0.977 nan 8.280 nan 0.000 0.553 51 D N -1.708 118.646 120.400 -0.077 0.000 3.322 51 D HA -0.258 4.383 4.640 0.000 0.000 0.190 51 D C 1.012 177.353 176.300 0.068 0.000 1.485 51 D CA 2.185 56.208 54.000 0.039 0.000 2.184 51 D CB -1.172 39.646 40.800 0.030 0.000 1.315 51 D HN 0.614 nan 8.370 nan 0.000 0.435 52 D N -0.736 119.661 120.400 -0.004 0.000 2.292 52 D HA 0.047 4.687 4.640 0.000 0.000 0.322 52 D C -0.448 175.800 176.300 -0.086 0.000 1.087 52 D CA -0.109 53.877 54.000 -0.023 0.000 0.857 52 D CB -0.490 40.297 40.800 -0.021 0.000 1.445 52 D HN 0.074 nan 8.370 nan 0.000 0.528 53 D N 1.940 122.222 120.400 -0.196 0.000 2.382 53 D HA 0.158 4.798 4.640 0.000 0.000 0.259 53 D C 0.109 176.183 176.300 -0.376 0.000 1.224 53 D CA 0.197 53.996 54.000 -0.334 0.000 0.894 53 D CB 0.924 41.415 40.800 -0.514 0.000 1.127 53 D HN 0.103 nan 8.370 nan 0.000 0.487 54 R N 3.430 123.862 120.500 -0.113 0.000 2.407 54 R HA 0.434 4.775 4.340 0.000 0.000 0.303 54 R C -2.221 174.164 176.300 0.142 0.000 0.981 54 R CA -1.460 54.664 56.100 0.041 0.000 0.905 54 R CB 0.892 31.218 30.300 0.044 0.000 1.099 54 R HN 0.198 nan 8.270 nan 0.000 0.459 55 P HA 0.122 nan 4.420 nan 0.000 0.323 55 P C -0.761 176.597 177.300 0.096 0.000 1.319 55 P CA -0.564 62.664 63.100 0.213 0.000 0.741 55 P CB 0.408 32.207 31.700 0.165 0.000 1.545 56 S N -2.759 112.979 115.700 0.064 0.000 2.722 56 S HA 0.524 4.994 4.470 0.000 0.000 0.292 56 S C 0.992 175.602 174.600 0.016 0.000 1.135 56 S CA 0.182 58.405 58.200 0.038 0.000 1.003 56 S CB 0.117 63.340 63.200 0.037 0.000 1.067 56 S HN 0.849 nan 8.310 nan 0.000 0.546 57 G N 0.960 109.769 108.800 0.015 0.000 2.284 57 G HA2 -0.198 3.762 3.960 0.000 0.000 0.261 57 G HA3 -0.198 3.762 3.960 0.000 0.000 0.261 57 G C 0.103 174.999 174.900 -0.008 0.000 0.997 57 G CA 0.369 45.474 45.100 0.008 0.000 0.621 57 G HN 0.620 nan 8.290 nan 0.000 0.534 58 I N 2.583 123.134 120.570 -0.032 0.000 2.325 58 I HA 0.307 4.478 4.170 0.000 0.000 0.291 58 I C -1.616 174.519 176.117 0.030 0.000 1.019 58 I CA -2.685 58.555 61.300 -0.101 0.000 1.302 58 I CB 0.567 38.426 38.000 -0.236 0.000 1.401 58 I HN -0.109 nan 8.210 nan 0.000 0.485 59 P HA 0.008 nan 4.420 nan 0.000 0.269 59 P C 0.431 177.884 177.300 0.254 0.000 1.211 59 P CA -0.032 63.195 63.100 0.211 0.000 0.781 59 P CB 0.709 32.577 31.700 0.279 0.000 0.877 60 D N 1.054 121.543 120.400 0.148 0.000 2.384 60 D HA -0.105 4.535 4.640 0.000 0.000 0.222 60 D C 1.231 177.590 176.300 0.097 0.000 0.976 60 D CA 0.825 54.891 54.000 0.110 0.000 0.915 60 D CB -0.158 40.676 40.800 0.057 0.000 0.896 60 D HN 0.386 nan 8.370 nan 0.000 0.523 61 R N -0.244 120.314 120.500 0.097 0.000 2.346 61 R HA 0.065 4.405 4.340 0.000 0.000 0.199 61 R C -0.030 176.110 176.300 -0.265 0.000 1.015 61 R CA 0.156 56.203 56.100 -0.089 0.000 1.058 61 R CB -0.057 30.148 30.300 -0.158 0.000 0.921 61 R HN 0.081 nan 8.270 nan 0.000 0.475 62 F N 0.007 119.933 119.950 -0.040 0.000 2.492 62 F HA 0.337 4.864 4.527 0.000 0.000 0.327 62 F C 0.380 176.133 175.800 -0.078 0.000 1.079 62 F CA -0.686 57.274 58.000 -0.067 0.000 0.967 62 F CB 1.968 40.948 39.000 -0.033 0.000 1.169 62 F HN -0.173 nan 8.300 nan 0.000 0.472 63 S N 0.444 116.167 115.700 0.038 0.000 2.543 63 S HA 0.820 5.291 4.470 0.000 0.000 0.274 63 S C -0.943 173.600 174.600 -0.094 0.000 1.149 63 S CA -0.894 57.292 58.200 -0.023 0.000 0.866 63 S CB 1.366 64.536 63.200 -0.050 0.000 1.111 63 S HN 1.006 nan 8.310 nan 0.000 0.457 64 G N 0.531 109.293 108.800 -0.062 0.000 2.481 64 G HA2 0.794 4.754 3.960 0.000 0.000 0.315 64 G HA3 0.794 4.754 3.960 0.000 0.000 0.315 64 G C -0.628 174.264 174.900 -0.014 0.000 1.231 64 G CA -0.475 44.589 45.100 -0.060 0.000 0.968 64 G HN 1.623 nan 8.290 nan 0.000 0.482 65 S N -0.382 115.334 115.700 0.026 0.000 2.651 65 S HA 0.796 5.266 4.470 0.000 0.000 0.279 65 S C -1.228 173.426 174.600 0.089 0.000 1.148 65 S CA -1.006 57.217 58.200 0.037 0.000 0.837 65 S CB 2.504 65.708 63.200 0.006 0.000 1.138 65 S HN 0.917 nan 8.310 nan 0.000 0.478 66 N N -0.031 118.706 118.700 0.062 0.000 2.777 66 N HA 0.516 5.256 4.740 0.000 0.000 0.260 66 N C -1.764 173.771 175.510 0.043 0.000 1.113 66 N CA 0.253 53.344 53.050 0.069 0.000 0.996 66 N CB 1.758 40.285 38.487 0.067 0.000 1.584 66 N HN 1.186 nan 8.380 nan 0.000 0.573 67 S N 1.417 117.143 115.700 0.043 0.000 2.552 67 S HA 0.740 5.210 4.470 0.000 0.000 0.272 67 S C 0.779 175.397 174.600 0.030 0.000 1.150 67 S CA -0.011 58.207 58.200 0.030 0.000 0.849 67 S CB 1.019 64.232 63.200 0.021 0.000 1.113 67 S HN 1.393 nan 8.310 nan 0.000 0.458 68 G N 2.903 111.718 108.800 0.024 0.000 2.698 68 G HA2 -0.363 3.597 3.960 0.000 0.000 0.337 68 G HA3 -0.363 3.597 3.960 0.000 0.000 0.337 68 G C 0.100 175.016 174.900 0.026 0.000 1.196 68 G CA 0.978 46.091 45.100 0.022 0.000 0.965 68 G HN 1.253 nan 8.290 nan 0.000 0.550 69 N N 0.352 119.069 118.700 0.029 0.000 2.497 69 N HA 0.488 5.229 4.740 0.000 0.000 0.284 69 N C -0.571 174.964 175.510 0.041 0.000 1.459 69 N CA 0.652 53.721 53.050 0.031 0.000 0.899 69 N CB 1.554 40.056 38.487 0.026 0.000 1.316 69 N HN 0.637 nan 8.380 nan 0.000 0.500 70 T N -0.430 114.154 114.554 0.050 0.000 3.767 70 T HA 0.553 4.903 4.350 0.000 0.000 0.360 70 T C -1.704 173.052 174.700 0.093 0.000 1.181 70 T CA -0.471 61.671 62.100 0.070 0.000 1.110 70 T CB 0.716 69.621 68.868 0.061 0.000 1.201 70 T HN 0.113 nan 8.240 nan 0.000 0.474 71 A N 3.548 126.453 122.820 0.142 0.000 2.312 71 A HA 0.889 5.209 4.320 0.000 0.000 0.328 71 A C 0.076 177.853 177.584 0.322 0.000 1.158 71 A CA -0.527 51.640 52.037 0.217 0.000 0.821 71 A CB 1.249 20.396 19.000 0.245 0.000 1.170 71 A HN 0.820 nan 8.150 nan 0.000 0.490 72 T N 1.573 116.264 114.554 0.228 0.000 2.912 72 T HA 0.507 4.857 4.350 0.000 0.000 0.299 72 T C -1.255 173.279 174.700 -0.277 0.000 1.052 72 T CA -0.317 61.804 62.100 0.036 0.000 0.996 72 T CB 1.303 70.158 68.868 -0.022 0.000 1.070 72 T HN 0.651 nan 8.240 nan 0.000 0.465 73 L N 2.824 123.626 121.223 -0.702 0.000 2.313 73 L HA 0.749 5.089 4.340 0.000 0.000 0.283 73 L C -0.551 175.995 176.870 -0.539 0.000 1.013 73 L CA 0.144 54.432 54.840 -0.921 0.000 0.816 73 L CB 1.452 42.476 42.059 -1.725 0.000 1.236 73 L HN 0.649 nan 8.230 nan 0.000 0.419 74 T N 6.427 120.744 114.554 -0.394 0.000 2.829 74 T HA 0.659 5.009 4.350 0.000 0.000 0.280 74 T C -0.379 174.108 174.700 -0.355 0.000 0.999 74 T CA -0.177 61.736 62.100 -0.312 0.000 0.983 74 T CB 1.075 69.815 68.868 -0.213 0.000 0.968 74 T HN 0.453 nan 8.240 nan 0.000 0.446 75 I N 3.024 123.368 120.570 -0.377 0.000 2.418 75 I HA 0.409 4.579 4.170 0.000 0.000 0.287 75 I C 0.354 176.285 176.117 -0.309 0.000 1.008 75 I CA -0.754 60.265 61.300 -0.468 0.000 1.104 75 I CB 1.880 39.554 38.000 -0.544 0.000 1.264 75 I HN 0.649 nan 8.210 nan 0.000 0.438 76 S N 4.576 120.111 115.700 -0.275 0.000 2.638 76 S HA 0.611 5.081 4.470 0.000 0.000 0.298 76 S C 0.448 174.964 174.600 -0.141 0.000 1.111 76 S CA -0.745 57.352 58.200 -0.171 0.000 1.027 76 S CB 1.730 64.853 63.200 -0.128 0.000 1.064 76 S HN 0.759 nan 8.310 nan 0.000 0.525 77 R N -0.702 119.742 120.500 -0.093 0.000 3.863 77 R HA -0.132 4.208 4.340 0.000 0.000 0.313 77 R C -0.265 175.998 176.300 -0.061 0.000 1.202 77 R CA 0.619 56.681 56.100 -0.063 0.000 0.852 77 R CB -2.684 27.587 30.300 -0.048 0.000 1.292 77 R HN 0.582 nan 8.270 nan 0.000 0.519 78 V N 1.311 121.175 119.914 -0.084 0.000 2.902 78 V HA -0.216 3.904 4.120 0.000 0.000 0.297 78 V C 1.371 177.451 176.094 -0.023 0.000 1.230 78 V CA 1.286 63.543 62.300 -0.072 0.000 1.344 78 V CB 0.239 32.019 31.823 -0.073 0.000 0.889 78 V HN 0.236 nan 8.190 nan 0.000 0.515 79 E N 2.549 122.750 120.200 0.001 0.000 2.568 79 E HA 0.676 5.026 4.350 0.000 0.000 0.242 79 E C 1.131 177.757 176.600 0.044 0.000 0.945 79 E CA -0.368 56.047 56.400 0.025 0.000 0.918 79 E CB 1.020 30.742 29.700 0.036 0.000 1.386 79 E HN 0.588 nan 8.360 nan 0.000 0.426 80 A N 0.235 123.085 122.820 0.050 0.000 1.930 80 A HA 0.024 4.344 4.320 0.000 0.000 0.215 80 A C 1.917 179.547 177.584 0.076 0.000 1.176 80 A CA 1.373 53.448 52.037 0.062 0.000 0.632 80 A CB -0.891 18.141 19.000 0.054 0.000 0.819 80 A HN 0.617 nan 8.150 nan 0.000 0.445 81 G N -0.709 108.136 108.800 0.075 0.000 2.882 81 G HA2 0.044 4.004 3.960 0.000 0.000 0.206 81 G HA3 0.044 4.004 3.960 0.000 0.000 0.206 81 G C 0.413 175.381 174.900 0.113 0.000 1.155 81 G CA 0.765 45.916 45.100 0.084 0.000 0.800 81 G HN 0.410 nan 8.290 nan 0.000 0.524 82 D N 0.315 120.789 120.400 0.123 0.000 2.349 82 D HA 0.056 4.697 4.640 0.000 0.000 0.215 82 D C 0.906 177.330 176.300 0.207 0.000 1.016 82 D CA 0.052 54.157 54.000 0.177 0.000 0.870 82 D CB 0.234 41.108 40.800 0.124 0.000 0.917 82 D HN 0.374 nan 8.370 nan 0.000 0.524 83 E N 0.717 121.006 120.200 0.149 0.000 2.415 83 E HA 0.369 4.719 4.350 0.000 0.000 0.260 83 E C -0.193 176.469 176.600 0.104 0.000 1.016 83 E CA 0.053 56.539 56.400 0.142 0.000 0.924 83 E CB 0.826 30.596 29.700 0.116 0.000 0.961 83 E HN 0.119 nan 8.360 nan 0.000 0.459 84 A N 3.844 126.716 122.820 0.087 0.000 2.490 84 A HA 0.315 4.635 4.320 0.000 0.000 0.292 84 A C -1.723 175.761 177.584 -0.166 0.000 1.047 84 A CA -1.007 50.976 52.037 -0.091 0.000 0.632 84 A CB 1.040 19.892 19.000 -0.248 0.000 1.323 84 A HN 0.506 nan 8.150 nan 0.000 0.448 85 D N 0.243 120.515 120.400 -0.212 0.000 2.198 85 D HA 0.602 5.243 4.640 0.000 0.000 0.245 85 D C -1.380 174.729 176.300 -0.318 0.000 1.079 85 D CA 0.745 54.645 54.000 -0.167 0.000 0.854 85 D CB 0.698 41.476 40.800 -0.038 0.000 1.148 85 D HN 0.348 nan 8.370 nan 0.000 0.456 86 Y N 1.347 121.607 120.300 -0.067 0.000 2.341 86 Y HA 0.444 4.994 4.550 0.000 0.000 0.338 86 Y C -0.719 175.173 175.900 -0.013 0.000 0.965 86 Y CA -0.925 57.243 58.100 0.114 0.000 1.108 86 Y CB 1.001 39.589 38.460 0.213 0.000 1.180 86 Y HN 0.315 nan 8.280 nan 0.000 0.458 87 Y N 2.020 122.617 120.300 0.496 0.000 2.364 87 Y HA 0.524 5.074 4.550 0.000 0.000 0.340 87 Y C 0.344 176.405 175.900 0.267 0.000 0.975 87 Y CA -1.317 57.020 58.100 0.396 0.000 1.089 87 Y CB 1.281 39.998 38.460 0.428 0.000 1.192 87 Y HN 0.784 nan 8.280 nan 0.000 0.454 88 c N 2.039 120.712 118.600 0.122 0.000 2.347 88 c HA 0.826 5.396 4.570 0.000 0.000 0.366 88 c C -0.460 173.515 174.090 -0.193 0.000 1.241 88 c CA -0.475 55.613 56.329 -0.403 0.000 2.360 88 c CB 1.304 43.426 42.510 -0.648 0.000 2.290 88 c HN 0.913 nan 8.230 nan 0.000 0.587 89 Q N 0.540 120.156 119.800 -0.306 0.000 2.435 89 Q HA 0.674 5.014 4.340 0.000 0.000 0.282 89 Q C -1.027 174.903 176.000 -0.117 0.000 1.020 89 Q CA -0.455 55.184 55.803 -0.274 0.000 0.820 89 Q CB 2.479 30.987 28.738 -0.383 0.000 1.436 89 Q HN 1.218 nan 8.270 nan 0.000 0.395 90 V N -1.396 118.476 119.914 -0.069 0.000 4.087 90 V HA 0.759 4.879 4.120 0.000 0.000 0.307 90 V C -1.613 174.595 176.094 0.191 0.000 1.472 90 V CA -0.680 61.662 62.300 0.070 0.000 0.924 90 V CB 2.043 33.894 31.823 0.046 0.000 1.193 90 V HN 0.931 nan 8.190 nan 0.000 0.472 91 W N 1.849 123.148 121.300 -0.003 0.000 2.861 91 W HA 0.312 4.972 4.660 0.000 0.000 0.302 91 W C -1.892 174.645 176.519 0.029 0.000 1.068 91 W CA -0.370 56.983 57.345 0.014 0.000 1.161 91 W CB 1.132 30.602 29.460 0.016 0.000 0.981 91 W HN 0.882 nan 8.180 nan 0.000 0.322 92 D N 3.130 123.243 120.400 -0.478 0.000 2.338 92 D HA 0.114 4.754 4.640 0.000 0.000 0.255 92 D C 0.864 176.644 176.300 -0.866 0.000 1.237 92 D CA 0.598 54.307 54.000 -0.485 0.000 0.883 92 D CB 1.416 42.045 40.800 -0.286 0.000 1.087 92 D HN 0.246 nan 8.370 nan 0.000 0.485 93 S N 3.103 118.454 115.700 -0.582 0.000 2.489 93 S HA -0.070 4.400 4.470 0.000 0.000 0.228 93 S C 1.332 175.783 174.600 -0.249 0.000 0.995 93 S CA 0.282 58.253 58.200 -0.383 0.000 0.934 93 S CB -0.064 63.151 63.200 0.025 0.000 0.771 93 S HN 0.591 nan 8.310 nan 0.000 0.522 94 N N 0.583 119.140 118.700 -0.238 0.000 2.461 94 N HA 0.078 4.819 4.740 0.000 0.000 0.188 94 N C -0.897 174.481 175.510 -0.221 0.000 1.134 94 N CA 0.174 53.121 53.050 -0.170 0.000 0.878 94 N CB 0.233 38.648 38.487 -0.121 0.000 0.972 94 N HN 0.204 nan 8.380 nan 0.000 0.456 95 H N -2.418 116.183 119.070 -0.782 0.000 2.904 95 H HA -0.097 4.459 4.556 0.000 0.000 0.242 95 H C -1.331 173.916 175.328 -0.136 0.000 1.152 95 H CA -0.537 55.329 56.048 -0.302 0.000 1.872 95 H CB -0.477 29.178 29.762 -0.179 0.000 1.638 95 H HN -0.281 nan 8.280 nan 0.000 0.430 96 V N 3.198 123.272 119.914 0.266 0.000 2.288 96 V HA 0.285 4.405 4.120 0.000 0.000 0.266 96 V C 0.295 176.458 176.094 0.116 0.000 1.048 96 V CA -0.627 61.828 62.300 0.260 0.000 0.842 96 V CB 1.130 33.108 31.823 0.258 0.000 1.064 96 V HN 0.421 nan 8.190 nan 0.000 0.472 97 V N 6.098 126.042 119.914 0.051 0.000 2.408 97 V HA 0.363 4.483 4.120 0.000 0.000 0.267 97 V C -0.001 176.081 176.094 -0.020 0.000 1.047 97 V CA -0.170 62.160 62.300 0.050 0.000 0.937 97 V CB 0.561 32.406 31.823 0.037 0.000 0.999 97 V HN 0.569 nan 8.190 nan 0.000 0.472 98 F N 2.577 122.544 119.950 0.028 0.000 2.371 98 F HA 0.633 5.160 4.527 0.000 0.000 0.329 98 F C 1.206 177.059 175.800 0.089 0.000 1.107 98 F CA 0.184 58.216 58.000 0.053 0.000 1.137 98 F CB 1.126 40.125 39.000 -0.002 0.000 1.214 98 F HN 0.568 nan 8.300 nan 0.000 0.536 99 G N 0.442 109.436 108.800 0.323 0.000 2.562 99 G HA2 0.381 4.341 3.960 0.000 0.000 0.275 99 G HA3 0.381 4.341 3.960 0.000 0.000 0.275 99 G C 0.960 176.066 174.900 0.344 0.000 1.196 99 G CA -0.273 44.978 45.100 0.252 0.000 0.908 99 G HN 0.897 nan 8.290 nan 0.000 0.524 100 G N -0.824 108.111 108.800 0.225 0.000 2.442 100 G HA2 0.394 4.354 3.960 0.000 0.000 0.219 100 G HA3 0.394 4.354 3.960 0.000 0.000 0.219 100 G C 1.057 176.092 174.900 0.226 0.000 1.141 100 G CA 1.147 46.374 45.100 0.211 0.000 0.763 100 G HN 2.077 nan 8.290 nan 0.000 0.554 101 G N -2.807 106.037 108.800 0.074 0.000 2.555 101 G HA2 0.345 4.305 3.960 0.000 0.000 0.686 101 G HA3 0.345 4.305 3.960 0.000 0.000 0.686 101 G C -0.711 174.109 174.900 -0.133 0.000 1.275 101 G CA -0.327 44.571 45.100 -0.336 0.000 0.871 101 G HN 0.836 nan 8.290 nan 0.000 0.603 102 T N 1.103 115.569 114.554 -0.147 0.000 3.041 102 T HA 0.556 4.906 4.350 0.000 0.000 0.321 102 T C -0.430 174.305 174.700 0.058 0.000 1.184 102 T CA -0.685 61.422 62.100 0.013 0.000 1.050 102 T CB 1.915 70.835 68.868 0.087 0.000 1.159 102 T HN 0.691 nan 8.240 nan 0.000 0.469 103 Q N 1.645 121.480 119.800 0.059 0.000 2.256 103 Q HA 0.500 4.840 4.340 0.000 0.000 0.254 103 Q C -0.975 175.091 176.000 0.111 0.000 0.916 103 Q CA -0.882 54.971 55.803 0.082 0.000 0.932 103 Q CB 1.801 30.569 28.738 0.050 0.000 1.207 103 Q HN 0.402 nan 8.270 nan 0.000 0.426 104 L N 3.295 124.622 121.223 0.173 0.000 2.264 104 L HA 0.337 4.677 4.340 0.000 0.000 0.287 104 L C -0.508 176.427 176.870 0.108 0.000 1.039 104 L CA 0.399 55.332 54.840 0.156 0.000 0.829 104 L CB 1.086 43.315 42.059 0.284 0.000 1.211 104 L HN 0.538 nan 8.230 nan 0.000 0.427 105 T N 4.581 119.171 114.554 0.059 0.000 2.893 105 T HA 0.657 5.007 4.350 0.000 0.000 0.281 105 T C -0.548 174.191 174.700 0.065 0.000 1.027 105 T CA -0.634 61.493 62.100 0.046 0.000 0.953 105 T CB 0.959 69.813 68.868 -0.022 0.000 1.434 105 T HN 0.418 nan 8.240 nan 0.000 0.597 106 L N 0.685 121.985 121.223 0.128 0.000 2.555 106 L HA 0.536 4.876 4.340 0.000 0.000 0.264 106 L C 0.411 177.345 176.870 0.106 0.000 0.972 106 L CA -0.716 54.231 54.840 0.179 0.000 0.876 106 L CB 1.634 43.781 42.059 0.147 0.000 1.216 106 L HN 0.921 nan 8.230 nan 0.000 0.415 107 G N 1.871 110.729 108.800 0.097 0.000 3.863 107 G HA2 0.331 4.291 3.960 0.000 0.000 0.290 107 G HA3 0.331 4.291 3.960 0.000 0.000 0.290 107 G C -0.062 174.792 174.900 -0.076 0.000 1.018 107 G CA 0.137 45.248 45.100 0.019 0.000 0.824 107 G HN 0.488 nan 8.290 nan 0.000 0.507 108 Q N 0.286 119.969 119.800 -0.195 0.000 2.418 108 Q HA 0.328 4.668 4.340 0.000 0.000 0.282 108 Q C -2.751 173.057 176.000 -0.320 0.000 1.044 108 Q CA -1.708 53.874 55.803 -0.367 0.000 0.813 108 Q CB 3.198 31.486 28.738 -0.751 0.000 1.428 108 Q HN 0.041 nan 8.270 nan 0.000 0.402 109 P HA 0.041 nan 4.420 nan 0.000 0.274 109 P C -0.934 176.310 177.300 -0.092 0.000 1.291 109 P CA -0.208 62.827 63.100 -0.109 0.000 0.815 109 P CB 0.033 31.693 31.700 -0.067 0.000 0.897 110 K N 2.356 122.765 120.400 0.015 0.000 2.530 110 K HA 0.312 4.633 4.320 0.000 0.000 0.280 110 K C -0.203 176.497 176.600 0.167 0.000 1.004 110 K CA -0.209 56.191 56.287 0.188 0.000 1.071 110 K CB 0.151 32.799 32.500 0.247 0.000 0.876 110 K HN 0.393 nan 8.250 nan 0.000 0.487 111 A N 2.546 125.509 122.820 0.238 0.000 2.313 111 A HA 0.752 5.072 4.320 0.000 0.000 0.323 111 A C -0.770 176.977 177.584 0.271 0.000 1.133 111 A CA -0.611 51.544 52.037 0.196 0.000 0.847 111 A CB 1.540 20.625 19.000 0.142 0.000 1.308 111 A HN 0.962 nan 8.150 nan 0.000 0.475 112 A N 0.359 123.297 122.820 0.197 0.000 2.281 112 A HA 0.829 5.149 4.320 0.000 0.000 0.329 112 A C -2.679 174.981 177.584 0.126 0.000 1.122 112 A CA -1.791 50.363 52.037 0.195 0.000 0.850 112 A CB 0.040 19.128 19.000 0.147 0.000 1.207 112 A HN 0.556 nan 8.150 nan 0.000 0.495 113 P HA 0.287 nan 4.420 nan 0.000 0.273 113 P C -0.606 176.719 177.300 0.042 0.000 1.250 113 P CA -0.072 63.033 63.100 0.008 0.000 0.793 113 P CB 0.673 32.268 31.700 -0.175 0.000 1.011 114 S N 0.164 115.898 115.700 0.058 0.000 2.652 114 S HA 0.305 4.776 4.470 0.000 0.000 0.252 114 S C -0.558 174.055 174.600 0.021 0.000 1.219 114 S CA -0.561 57.663 58.200 0.039 0.000 1.151 114 S CB 0.347 63.582 63.200 0.059 0.000 1.080 114 S HN 0.082 nan 8.310 nan 0.000 0.481 115 V N 3.262 123.165 119.914 -0.017 0.000 2.498 115 V HA 0.494 4.615 4.120 0.000 0.000 0.279 115 V C 0.213 176.285 176.094 -0.036 0.000 1.048 115 V CA -0.151 62.126 62.300 -0.038 0.000 0.967 115 V CB 1.427 33.199 31.823 -0.085 0.000 0.988 115 V HN 0.792 nan 8.190 nan 0.000 0.473 116 T N 6.249 120.793 114.554 -0.018 0.000 2.930 116 T HA 0.408 4.758 4.350 0.000 0.000 0.313 116 T C -0.757 173.907 174.700 -0.060 0.000 1.019 116 T CA -0.287 61.777 62.100 -0.060 0.000 1.004 116 T CB 1.084 69.948 68.868 -0.007 0.000 0.987 116 T HN 0.374 nan 8.240 nan 0.000 0.456 117 L N 4.634 125.777 121.223 -0.133 0.000 2.262 117 L HA 0.633 4.974 4.340 0.000 0.000 0.288 117 L C -1.301 175.503 176.870 -0.110 0.000 1.035 117 L CA -0.584 54.240 54.840 -0.026 0.000 0.820 117 L CB -0.242 41.822 42.059 0.009 0.000 1.204 117 L HN 0.485 nan 8.230 nan 0.000 0.424 118 F N 7.077 127.064 119.950 0.063 0.000 2.404 118 F HA 0.602 5.129 4.527 0.000 0.000 0.339 118 F C -1.748 174.070 175.800 0.030 0.000 1.105 118 F CA -1.476 56.550 58.000 0.043 0.000 1.087 118 F CB 0.994 40.008 39.000 0.024 0.000 1.143 118 F HN 0.453 nan 8.300 nan 0.000 0.491 119 P HA 0.325 nan 4.420 nan 0.000 0.283 119 P C -2.780 174.435 177.300 -0.142 0.000 1.278 119 P CA -2.334 60.762 63.100 -0.006 0.000 0.834 119 P CB 0.455 32.212 31.700 0.095 0.000 1.150 120 P HA -0.001 nan 4.420 nan 0.000 0.261 120 P C 0.372 177.550 177.300 -0.203 0.000 1.183 120 P CA 0.618 63.462 63.100 -0.425 0.000 0.761 120 P CB -0.139 31.076 31.700 -0.808 0.000 0.785 121 S N 1.622 117.251 115.700 -0.119 0.000 2.600 121 S HA 0.101 4.571 4.470 0.000 0.000 0.265 121 S C 1.364 175.934 174.600 -0.050 0.000 1.325 121 S CA -0.297 57.872 58.200 -0.051 0.000 1.002 121 S CB 0.509 63.686 63.200 -0.039 0.000 0.921 121 S HN 0.332 nan 8.310 nan 0.000 0.554 122 S N 1.183 116.874 115.700 -0.014 0.000 2.370 122 S HA -0.145 4.325 4.470 0.000 0.000 0.226 122 S C 1.790 176.381 174.600 -0.015 0.000 1.033 122 S CA 1.639 59.837 58.200 -0.004 0.000 1.011 122 S CB -0.526 62.681 63.200 0.012 0.000 0.852 122 S HN 0.830 nan 8.310 nan 0.000 0.457 123 E N 0.924 121.112 120.200 -0.021 0.000 2.028 123 E HA -0.141 4.209 4.350 0.000 0.000 0.190 123 E C 2.213 178.791 176.600 -0.036 0.000 0.984 123 E CA 0.790 57.176 56.400 -0.024 0.000 0.800 123 E CB -0.207 29.479 29.700 -0.024 0.000 0.758 123 E HN 0.572 nan 8.360 nan 0.000 0.448 124 E N 1.259 121.426 120.200 -0.053 0.000 2.130 124 E HA -0.232 4.118 4.350 0.000 0.000 0.196 124 E C 2.142 178.700 176.600 -0.069 0.000 0.998 124 E CA 0.889 57.248 56.400 -0.069 0.000 0.806 124 E CB -0.056 29.587 29.700 -0.095 0.000 0.738 124 E HN 0.199 nan 8.360 nan 0.000 0.459 125 L N 0.391 121.571 121.223 -0.071 0.000 2.083 125 L HA -0.211 4.129 4.340 0.000 0.000 0.209 125 L C 2.780 179.637 176.870 -0.022 0.000 1.083 125 L CA 1.278 56.085 54.840 -0.054 0.000 0.752 125 L CB -0.326 41.709 42.059 -0.041 0.000 0.899 125 L HN 0.207 nan 8.230 nan 0.000 0.433 126 Q N 0.405 120.195 119.800 -0.017 0.000 2.226 126 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 126 Q C 1.870 177.863 176.000 -0.012 0.000 0.975 126 Q CA 1.608 57.407 55.803 -0.007 0.000 0.866 126 Q CB -0.151 28.584 28.738 -0.005 0.000 0.915 126 Q HN 0.431 nan 8.270 nan 0.000 0.440 127 A N -0.140 122.667 122.820 -0.023 0.000 2.259 127 A HA 0.111 4.431 4.320 0.000 0.000 0.208 127 A C 0.495 178.064 177.584 -0.025 0.000 1.201 127 A CA 0.581 52.602 52.037 -0.025 0.000 0.824 127 A CB -0.414 18.566 19.000 -0.034 0.000 0.838 127 A HN 0.544 nan 8.150 nan 0.000 0.485 128 N N -0.924 117.764 118.700 -0.021 0.000 2.783 128 N HA -0.120 4.620 4.740 0.000 0.000 0.247 128 N C -0.975 174.518 175.510 -0.029 0.000 1.089 128 N CA 0.982 54.023 53.050 -0.015 0.000 0.690 128 N CB -0.861 37.622 38.487 -0.007 0.000 0.991 128 N HN 0.460 nan 8.380 nan 0.000 0.552 129 K N -0.405 119.965 120.400 -0.050 0.000 2.482 129 K HA 0.889 5.209 4.320 0.000 0.000 0.257 129 K C -0.915 175.614 176.600 -0.118 0.000 0.969 129 K CA -0.390 55.853 56.287 -0.073 0.000 0.842 129 K CB 1.997 34.452 32.500 -0.075 0.000 1.359 129 K HN 0.168 nan 8.250 nan 0.000 0.441 130 A N 0.800 123.532 122.820 -0.146 0.000 2.427 130 A HA 0.717 5.037 4.320 0.000 0.000 0.298 130 A C -1.146 176.296 177.584 -0.236 0.000 1.036 130 A CA -0.531 51.359 52.037 -0.244 0.000 0.701 130 A CB 1.434 20.267 19.000 -0.279 0.000 1.250 130 A HN 0.469 nan 8.150 nan 0.000 0.412 131 T N 3.073 117.470 114.554 -0.262 0.000 3.170 131 T HA 0.424 4.774 4.350 0.000 0.000 0.315 131 T C -0.641 173.952 174.700 -0.180 0.000 0.967 131 T CA -0.233 61.752 62.100 -0.191 0.000 1.024 131 T CB 0.462 69.268 68.868 -0.104 0.000 1.018 131 T HN 0.520 nan 8.240 nan 0.000 0.449 132 L N 2.849 123.950 121.223 -0.204 0.000 2.350 132 L HA 0.682 5.022 4.340 0.000 0.000 0.275 132 L C -0.274 176.624 176.870 0.048 0.000 1.099 132 L CA -0.836 53.955 54.840 -0.082 0.000 0.808 132 L CB 1.096 43.115 42.059 -0.067 0.000 1.149 132 L HN 0.321 nan 8.230 nan 0.000 0.442 133 V N 2.507 122.539 119.914 0.197 0.000 2.380 133 V HA 0.164 4.284 4.120 0.000 0.000 0.286 133 V C -0.389 175.861 176.094 0.260 0.000 1.015 133 V CA -0.571 61.824 62.300 0.159 0.000 0.834 133 V CB 1.615 33.496 31.823 0.098 0.000 1.009 133 V HN 0.885 nan 8.190 nan 0.000 0.428 134 c N 7.386 126.147 118.600 0.268 0.000 2.369 134 c HA 0.729 5.300 4.570 0.000 0.000 0.358 134 c C -0.127 173.981 174.090 0.031 0.000 1.274 134 c CA -0.386 56.021 56.329 0.129 0.000 1.935 134 c CB -0.571 41.920 42.510 -0.032 0.000 2.431 134 c HN 0.825 nan 8.230 nan 0.000 0.545 135 L N 8.186 129.445 121.223 0.060 0.000 2.377 135 L HA 0.503 4.843 4.340 0.000 0.000 0.270 135 L C -0.366 176.541 176.870 0.062 0.000 0.991 135 L CA -0.224 54.656 54.840 0.065 0.000 0.851 135 L CB 0.915 43.058 42.059 0.141 0.000 1.218 135 L HN 0.572 nan 8.230 nan 0.000 0.420 136 I N 2.379 122.985 120.570 0.060 0.000 2.353 136 I HA 0.559 4.729 4.170 0.000 0.000 0.293 136 I C 0.301 176.560 176.117 0.236 0.000 0.992 136 I CA -0.145 61.207 61.300 0.087 0.000 1.268 136 I CB 1.563 39.548 38.000 -0.024 0.000 1.387 136 I HN 0.620 nan 8.210 nan 0.000 0.478 137 S N 2.999 118.850 115.700 0.251 0.000 2.570 137 S HA 0.383 4.853 4.470 0.000 0.000 0.270 137 S C -0.770 173.957 174.600 0.212 0.000 1.149 137 S CA -0.848 57.487 58.200 0.225 0.000 0.837 137 S CB 2.114 65.384 63.200 0.117 0.000 1.124 137 S HN 0.778 nan 8.310 nan 0.000 0.465 138 D N 0.732 121.184 120.400 0.086 0.000 2.718 138 D HA -0.125 4.516 4.640 0.000 0.000 0.242 138 D C -0.472 175.909 176.300 0.135 0.000 1.123 138 D CA 1.452 55.488 54.000 0.060 0.000 0.690 138 D CB -1.555 39.286 40.800 0.069 0.000 1.059 138 D HN 0.604 nan 8.370 nan 0.000 0.429 139 F N -1.182 118.797 119.950 0.049 0.000 2.654 139 F HA 0.821 5.348 4.527 0.000 0.000 0.334 139 F C -0.950 174.928 175.800 0.130 0.000 1.078 139 F CA -1.293 56.696 58.000 -0.018 0.000 0.986 139 F CB 1.650 40.468 39.000 -0.304 0.000 1.362 139 F HN -0.082 nan 8.300 nan 0.000 0.498 140 Y N 1.156 121.567 120.300 0.185 0.000 2.465 140 Y HA 0.453 5.003 4.550 0.000 0.000 0.323 140 Y C -2.974 173.092 175.900 0.275 0.000 1.191 140 Y CA -1.837 56.335 58.100 0.121 0.000 1.082 140 Y CB 2.259 40.767 38.460 0.080 0.000 1.334 140 Y HN 0.556 nan 8.280 nan 0.000 0.449 141 P HA 0.230 nan 4.420 nan 0.000 0.289 141 P C -0.282 176.686 177.300 -0.553 0.000 1.299 141 P CA -0.225 62.259 63.100 -1.027 0.000 0.766 141 P CB 0.774 31.984 31.700 -0.817 0.000 1.226 142 G N -0.643 107.481 108.800 -1.126 0.000 2.690 142 G HA2 0.425 4.385 3.960 0.000 0.000 0.294 142 G HA3 0.425 4.385 3.960 0.000 0.000 0.294 142 G C -0.197 174.637 174.900 -0.111 0.000 0.793 142 G CA 0.017 44.704 45.100 -0.688 0.000 1.818 142 G HN 0.648 nan 8.290 nan 0.000 0.515 143 A N 2.100 124.993 122.820 0.121 0.000 2.562 143 A HA 0.560 4.880 4.320 0.000 0.000 0.297 143 A C -0.323 177.287 177.584 0.042 0.000 1.100 143 A CA -0.166 51.906 52.037 0.059 0.000 0.914 143 A CB 0.443 19.452 19.000 0.015 0.000 1.490 143 A HN 1.626 nan 8.150 nan 0.000 0.391 144 V N -1.074 118.805 119.914 -0.058 0.000 3.158 144 V HA 1.015 5.135 4.120 0.000 0.000 0.315 144 V C -0.271 175.780 176.094 -0.072 0.000 1.148 144 V CA -0.768 61.442 62.300 -0.150 0.000 1.042 144 V CB 1.857 33.453 31.823 -0.378 0.000 1.101 144 V HN 0.751 nan 8.190 nan 0.000 0.448 145 T N 1.153 115.657 114.554 -0.083 0.000 3.186 145 T HA 0.544 4.894 4.350 0.000 0.000 0.320 145 T C -0.696 173.961 174.700 -0.071 0.000 0.955 145 T CA -0.276 61.794 62.100 -0.049 0.000 1.030 145 T CB 1.093 69.942 68.868 -0.033 0.000 1.013 145 T HN 0.761 nan 8.240 nan 0.000 0.454 146 V N 2.112 121.994 119.914 -0.054 0.000 2.617 146 V HA 0.944 5.064 4.120 0.000 0.000 0.298 146 V C 0.172 176.233 176.094 -0.055 0.000 1.048 146 V CA -0.798 61.442 62.300 -0.100 0.000 0.964 146 V CB 1.442 33.219 31.823 -0.076 0.000 1.004 146 V HN 1.050 nan 8.190 nan 0.000 0.466 147 A N 3.368 126.096 122.820 -0.154 0.000 2.456 147 A HA 0.688 5.009 4.320 0.000 0.000 0.288 147 A C -1.661 175.854 177.584 -0.115 0.000 1.042 147 A CA -0.601 51.416 52.037 -0.033 0.000 0.738 147 A CB 0.758 19.752 19.000 -0.010 0.000 1.266 147 A HN 0.728 nan 8.150 nan 0.000 0.407 148 W N 1.824 123.143 121.300 0.032 0.000 2.438 148 W HA 0.692 5.352 4.660 0.000 0.000 0.324 148 W C 0.375 176.920 176.519 0.043 0.000 1.119 148 W CA -0.132 57.244 57.345 0.052 0.000 1.221 148 W CB 1.473 30.979 29.460 0.077 0.000 1.253 148 W HN 0.573 nan 8.180 nan 0.000 0.555 149 K N 1.690 122.238 120.400 0.247 0.000 2.502 149 K HA 0.771 5.091 4.320 0.000 0.000 0.257 149 K C -1.207 175.421 176.600 0.047 0.000 0.938 149 K CA -1.141 55.217 56.287 0.118 0.000 0.819 149 K CB 2.335 34.863 32.500 0.046 0.000 1.333 149 K HN 0.443 nan 8.250 nan 0.000 0.434 150 A N 2.399 125.161 122.820 -0.097 0.000 2.310 150 A HA 0.429 4.749 4.320 0.000 0.000 0.304 150 A C -0.941 176.516 177.584 -0.212 0.000 1.231 150 A CA -0.449 51.349 52.037 -0.399 0.000 0.799 150 A CB 0.280 18.769 19.000 -0.852 0.000 1.162 150 A HN 0.850 nan 8.150 nan 0.000 0.486 151 D N 2.576 122.874 120.400 -0.169 0.000 2.812 151 D HA -0.180 4.460 4.640 0.000 0.000 0.237 151 D C 1.037 177.316 176.300 -0.034 0.000 1.162 151 D CA 1.745 55.704 54.000 -0.068 0.000 0.740 151 D CB -1.491 39.298 40.800 -0.017 0.000 1.000 151 D HN 0.928 nan 8.370 nan 0.000 0.416 152 S N -2.390 113.291 115.700 -0.032 0.000 1.539 152 S HA -0.314 4.156 4.470 0.000 0.000 0.239 152 S C 0.706 175.302 174.600 -0.006 0.000 0.755 152 S CA 1.651 59.842 58.200 -0.015 0.000 1.322 152 S CB -0.799 62.394 63.200 -0.012 0.000 1.628 152 S HN 0.762 nan 8.310 nan 0.000 0.515 153 S N 4.823 120.522 115.700 -0.001 0.000 2.562 153 S HA 0.422 4.892 4.470 0.000 0.000 0.281 153 S C -2.433 172.178 174.600 0.018 0.000 1.333 153 S CA -1.121 57.087 58.200 0.013 0.000 1.052 153 S CB 0.498 63.713 63.200 0.025 0.000 0.884 153 S HN 0.186 nan 8.310 nan 0.000 0.506 154 P HA 0.245 nan 4.420 nan 0.000 0.271 154 P C -1.335 176.003 177.300 0.064 0.000 1.233 154 P CA -0.366 62.764 63.100 0.050 0.000 0.789 154 P CB 0.458 32.185 31.700 0.045 0.000 0.951 155 V N 2.170 122.144 119.914 0.100 0.000 2.655 155 V HA 0.250 4.370 4.120 0.000 0.000 0.301 155 V C 0.547 176.715 176.094 0.123 0.000 1.082 155 V CA -0.247 62.117 62.300 0.107 0.000 0.899 155 V CB 1.781 33.686 31.823 0.136 0.000 1.014 155 V HN 0.552 nan 8.190 nan 0.000 0.429 156 K N 2.440 122.890 120.400 0.083 0.000 2.443 156 K HA 0.435 4.756 4.320 0.000 0.000 0.200 156 K C 0.962 177.587 176.600 0.041 0.000 1.278 156 K CA 0.535 56.867 56.287 0.075 0.000 0.925 156 K CB 0.983 33.522 32.500 0.065 0.000 1.225 156 K HN 0.744 nan 8.250 nan 0.000 0.514 157 A N 1.495 124.334 122.820 0.032 0.000 2.537 157 A HA 0.369 4.690 4.320 0.000 0.000 0.260 157 A C 0.601 178.178 177.584 -0.011 0.000 1.082 157 A CA 1.047 53.093 52.037 0.015 0.000 0.765 157 A CB -0.878 18.136 19.000 0.023 0.000 1.019 157 A HN 0.518 nan 8.150 nan 0.000 0.507 158 G N 1.349 110.134 108.800 -0.024 0.000 2.470 158 G HA2 0.121 4.081 3.960 0.000 0.000 0.286 158 G HA3 0.121 4.081 3.960 0.000 0.000 0.286 158 G C -0.419 174.419 174.900 -0.105 0.000 1.115 158 G CA -0.055 45.011 45.100 -0.055 0.000 1.122 158 G HN 1.621 nan 8.290 nan 0.000 0.522 159 V N 0.759 120.627 119.914 -0.076 0.000 2.888 159 V HA 0.815 4.935 4.120 0.000 0.000 0.309 159 V C -0.420 175.670 176.094 -0.007 0.000 1.114 159 V CA -1.115 61.121 62.300 -0.106 0.000 0.940 159 V CB 2.169 33.943 31.823 -0.081 0.000 1.021 159 V HN 0.466 nan 8.190 nan 0.000 0.426 160 E N 1.127 121.350 120.200 0.037 0.000 2.392 160 E HA 0.815 5.165 4.350 0.000 0.000 0.269 160 E C -1.178 175.542 176.600 0.201 0.000 0.924 160 E CA -0.589 55.880 56.400 0.114 0.000 0.784 160 E CB 2.627 32.389 29.700 0.103 0.000 1.292 160 E HN 0.716 nan 8.360 nan 0.000 0.447 161 T N 0.411 115.077 114.554 0.188 0.000 3.012 161 T HA 0.326 4.676 4.350 0.000 0.000 0.330 161 T C -0.184 174.614 174.700 0.163 0.000 1.321 161 T CA -0.797 61.417 62.100 0.191 0.000 1.067 161 T CB 1.645 70.614 68.868 0.167 0.000 1.235 161 T HN 0.600 nan 8.240 nan 0.000 0.479 162 T N -0.138 114.515 114.554 0.165 0.000 2.810 162 T HA 0.641 4.991 4.350 0.000 0.000 0.277 162 T C 0.022 174.797 174.700 0.126 0.000 0.973 162 T CA -0.511 61.675 62.100 0.144 0.000 0.949 162 T CB 0.772 69.732 68.868 0.153 0.000 1.075 162 T HN 0.449 nan 8.240 nan 0.000 0.537 163 T N 2.591 117.217 114.554 0.120 0.000 2.824 163 T HA 0.528 4.878 4.350 0.000 0.000 0.280 163 T C -2.484 172.311 174.700 0.158 0.000 0.995 163 T CA -0.846 61.330 62.100 0.126 0.000 1.009 163 T CB 1.027 69.958 68.868 0.105 0.000 0.955 163 T HN 0.529 nan 8.240 nan 0.000 0.452 164 P HA 0.074 nan 4.420 nan 0.000 0.264 164 P C -0.840 176.601 177.300 0.236 0.000 1.173 164 P CA 0.098 63.390 63.100 0.320 0.000 0.761 164 P CB 0.253 32.200 31.700 0.413 0.000 0.794 165 S N 1.077 116.844 115.700 0.113 0.000 2.619 165 S HA 0.375 4.845 4.470 0.000 0.000 0.280 165 S C -0.715 173.679 174.600 -0.345 0.000 1.150 165 S CA -1.181 56.972 58.200 -0.078 0.000 0.978 165 S CB 1.376 64.561 63.200 -0.025 0.000 1.041 165 S HN 0.339 nan 8.310 nan 0.000 0.485 166 K N 2.471 122.536 120.400 -0.559 0.000 2.436 166 K HA 0.086 4.406 4.320 0.000 0.000 0.282 166 K C 0.513 176.915 176.600 -0.330 0.000 1.044 166 K CA 0.137 56.015 56.287 -0.682 0.000 1.028 166 K CB 0.357 32.526 32.500 -0.551 0.000 0.919 166 K HN 0.714 nan 8.250 nan 0.000 0.474 167 Q N 1.181 120.814 119.800 -0.278 0.000 2.306 167 Q HA 0.003 4.343 4.340 0.000 0.000 0.175 167 Q C 1.179 177.113 176.000 -0.110 0.000 1.107 167 Q CA -0.169 55.545 55.803 -0.148 0.000 1.170 167 Q CB 0.235 28.907 28.738 -0.111 0.000 1.376 167 Q HN 0.716 nan 8.270 nan 0.000 0.618 168 S N 0.469 116.127 115.700 -0.070 0.000 2.395 168 S HA -0.097 4.373 4.470 0.000 0.000 0.225 168 S C 1.088 175.662 174.600 -0.045 0.000 1.027 168 S CA 1.395 59.566 58.200 -0.050 0.000 0.965 168 S CB -0.294 62.886 63.200 -0.033 0.000 0.812 168 S HN 0.646 nan 8.310 nan 0.000 0.482 169 N N 1.078 119.753 118.700 -0.042 0.000 2.375 169 N HA 0.173 4.913 4.740 0.000 0.000 0.220 169 N C -0.004 175.486 175.510 -0.033 0.000 1.170 169 N CA 0.412 53.443 53.050 -0.031 0.000 0.833 169 N CB -1.122 37.352 38.487 -0.021 0.000 1.069 169 N HN 0.487 nan 8.380 nan 0.000 0.479 170 N N -1.554 117.114 118.700 -0.053 0.000 2.929 170 N HA -0.229 4.512 4.740 0.000 0.000 0.234 170 N C -0.722 174.786 175.510 -0.005 0.000 0.908 170 N CA 1.464 54.489 53.050 -0.042 0.000 0.993 170 N CB -0.830 37.657 38.487 0.001 0.000 1.075 170 N HN 0.459 nan 8.380 nan 0.000 0.603 171 K N -0.199 120.195 120.400 -0.010 0.000 2.120 171 K HA 0.311 4.632 4.320 0.000 0.000 0.245 171 K C -0.220 176.300 176.600 -0.133 0.000 1.024 171 K CA -0.102 56.216 56.287 0.051 0.000 0.906 171 K CB 0.422 32.929 32.500 0.011 0.000 1.051 171 K HN 0.067 nan 8.250 nan 0.000 0.491 172 Y N -0.557 119.460 120.300 -0.471 0.000 2.488 172 Y HA 0.523 5.073 4.550 0.000 0.000 0.325 172 Y C 0.303 175.716 175.900 -0.811 0.000 1.204 172 Y CA -0.701 56.975 58.100 -0.707 0.000 1.229 172 Y CB 1.882 39.740 38.460 -1.004 0.000 1.274 172 Y HN 0.612 nan 8.280 nan 0.000 0.493 173 A N 0.594 123.281 122.820 -0.222 0.000 2.552 173 A HA 0.982 5.302 4.320 0.000 0.000 0.288 173 A C -1.606 176.168 177.584 0.316 0.000 1.193 173 A CA -0.214 51.895 52.037 0.120 0.000 0.713 173 A CB 1.393 20.426 19.000 0.055 0.000 1.305 173 A HN 1.020 nan 8.150 nan 0.000 0.424 174 A N -0.723 122.268 122.820 0.286 0.000 2.601 174 A HA 0.820 5.141 4.320 0.000 0.000 0.291 174 A C -0.684 176.963 177.584 0.106 0.000 1.075 174 A CA -0.010 52.151 52.037 0.206 0.000 0.671 174 A CB 0.854 19.986 19.000 0.219 0.000 1.277 174 A HN 1.523 nan 8.150 nan 0.000 0.417 175 S N -0.346 115.396 115.700 0.070 0.000 2.599 175 S HA 0.902 5.372 4.470 0.000 0.000 0.287 175 S C -0.696 173.871 174.600 -0.054 0.000 1.105 175 S CA -0.495 57.676 58.200 -0.048 0.000 0.899 175 S CB 1.793 64.970 63.200 -0.039 0.000 1.100 175 S HN 1.452 nan 8.310 nan 0.000 0.482 176 S N 1.118 116.689 115.700 -0.214 0.000 2.616 176 S HA 0.524 4.994 4.470 0.000 0.000 0.276 176 S C -2.186 172.405 174.600 -0.014 0.000 1.159 176 S CA -0.521 57.713 58.200 0.058 0.000 1.000 176 S CB 0.233 63.642 63.200 0.349 0.000 1.117 176 S HN 0.558 nan 8.310 nan 0.000 0.464 177 Y N 3.575 123.935 120.300 0.099 0.000 2.335 177 Y HA 0.653 5.203 4.550 0.000 0.000 0.338 177 Y C -0.109 175.549 175.900 -0.404 0.000 0.977 177 Y CA -1.047 56.990 58.100 -0.104 0.000 1.114 177 Y CB 1.330 39.742 38.460 -0.080 0.000 1.182 177 Y HN 0.538 nan 8.280 nan 0.000 0.463 178 L N 2.894 123.750 121.223 -0.612 0.000 2.295 178 L HA 0.622 4.962 4.340 0.000 0.000 0.285 178 L C -0.504 176.139 176.870 -0.379 0.000 1.035 178 L CA -0.114 54.288 54.840 -0.730 0.000 0.806 178 L CB 1.321 42.624 42.059 -1.260 0.000 1.214 178 L HN 0.532 nan 8.230 nan 0.000 0.426 179 S N 5.986 121.528 115.700 -0.264 0.000 2.451 179 S HA 0.816 5.287 4.470 0.000 0.000 0.301 179 S C -0.559 173.948 174.600 -0.155 0.000 1.116 179 S CA -0.500 57.591 58.200 -0.182 0.000 1.093 179 S CB 0.874 63.997 63.200 -0.129 0.000 1.017 179 S HN 0.574 nan 8.310 nan 0.000 0.482 180 L N 1.743 122.881 121.223 -0.143 0.000 2.409 180 L HA 0.598 4.938 4.340 0.000 0.000 0.255 180 L C 0.153 176.995 176.870 -0.047 0.000 1.027 180 L CA -1.020 53.770 54.840 -0.084 0.000 0.834 180 L CB 2.450 44.446 42.059 -0.104 0.000 1.426 180 L HN 0.652 nan 8.230 nan 0.000 0.411 181 T N -3.092 111.469 114.554 0.012 0.000 2.882 181 T HA 0.332 4.682 4.350 0.000 0.000 0.287 181 T C -2.131 172.620 174.700 0.084 0.000 0.992 181 T CA -1.849 60.269 62.100 0.030 0.000 1.076 181 T CB 1.607 70.499 68.868 0.040 0.000 0.961 181 T HN 0.288 nan 8.240 nan 0.000 0.490 182 P HA -0.132 nan 4.420 nan 0.000 0.217 182 P C 1.155 178.575 177.300 0.201 0.000 1.148 182 P CA 1.102 64.293 63.100 0.151 0.000 0.834 182 P CB 0.099 31.856 31.700 0.095 0.000 0.783 183 E N -0.509 119.773 120.200 0.136 0.000 2.077 183 E HA -0.196 4.154 4.350 0.000 0.000 0.193 183 E C 2.131 178.828 176.600 0.162 0.000 0.989 183 E CA 1.273 57.747 56.400 0.123 0.000 0.800 183 E CB -0.793 28.958 29.700 0.085 0.000 0.746 183 E HN 0.416 nan 8.360 nan 0.000 0.452 184 Q N -0.679 119.239 119.800 0.198 0.000 2.172 184 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 184 Q C 1.855 178.094 176.000 0.399 0.000 0.964 184 Q CA 0.926 56.903 55.803 0.290 0.000 0.855 184 Q CB -0.281 28.608 28.738 0.251 0.000 0.918 184 Q HN 0.495 nan 8.270 nan 0.000 0.444 185 W N 1.882 123.251 121.300 0.115 0.000 2.465 185 W HA -0.112 4.548 4.660 0.000 0.000 0.268 185 W C 0.834 177.457 176.519 0.174 0.000 1.242 185 W CA 0.960 58.356 57.345 0.084 0.000 1.248 185 W CB 0.236 29.674 29.460 -0.037 0.000 1.118 185 W HN 0.058 nan 8.180 nan 0.000 0.587 186 K N 0.301 120.736 120.400 0.058 0.000 2.128 186 K HA -0.097 4.223 4.320 0.000 0.000 0.202 186 K C 2.483 179.055 176.600 -0.046 0.000 1.050 186 K CA 1.424 57.669 56.287 -0.069 0.000 0.966 186 K CB -0.343 32.177 32.500 0.033 0.000 0.759 186 K HN 0.004 nan 8.250 nan 0.000 0.454 187 S N 1.034 116.751 115.700 0.028 0.000 2.359 187 S HA -0.166 4.304 4.470 0.000 0.000 0.222 187 S C 1.107 175.643 174.600 -0.108 0.000 1.038 187 S CA 0.771 58.944 58.200 -0.045 0.000 1.051 187 S CB -0.927 62.237 63.200 -0.060 0.000 0.944 187 S HN 0.220 nan 8.310 nan 0.000 0.433 188 H N 1.185 120.246 119.070 -0.014 0.000 2.745 188 H HA 0.262 4.818 4.556 0.000 0.000 0.373 188 H C 1.286 176.527 175.328 -0.144 0.000 1.226 188 H CA 0.323 56.313 56.048 -0.097 0.000 1.435 188 H CB 0.455 30.095 29.762 -0.203 0.000 1.461 188 H HN 0.374 nan 8.280 nan 0.000 0.616 189 R N 0.247 120.718 120.500 -0.048 0.000 2.282 189 R HA 0.075 4.415 4.340 0.000 0.000 0.195 189 R C -0.027 176.216 176.300 -0.094 0.000 0.909 189 R CA 0.356 56.403 56.100 -0.089 0.000 1.039 189 R CB 0.541 30.798 30.300 -0.072 0.000 1.015 189 R HN 0.607 nan 8.270 nan 0.000 0.513 190 S N -1.072 114.563 115.700 -0.107 0.000 2.556 190 S HA 0.402 4.872 4.470 0.000 0.000 0.280 190 S C -1.524 173.005 174.600 -0.118 0.000 1.141 190 S CA -1.034 57.144 58.200 -0.037 0.000 0.883 190 S CB 0.896 64.086 63.200 -0.016 0.000 1.103 190 S HN 0.056 nan 8.310 nan 0.000 0.453 191 Y N 1.222 121.580 120.300 0.097 0.000 2.446 191 Y HA 0.761 5.311 4.550 0.000 0.000 0.345 191 Y C 0.346 176.354 175.900 0.181 0.000 0.984 191 Y CA -0.397 57.807 58.100 0.174 0.000 1.058 191 Y CB 2.593 41.230 38.460 0.295 0.000 1.220 191 Y HN 0.996 nan 8.280 nan 0.000 0.455 192 S N 0.501 116.372 115.700 0.284 0.000 2.557 192 S HA 0.484 4.954 4.470 0.000 0.000 0.291 192 S C -1.197 173.374 174.600 -0.048 0.000 1.116 192 S CA -0.827 57.439 58.200 0.110 0.000 0.992 192 S CB 1.133 64.350 63.200 0.028 0.000 1.028 192 S HN 0.800 nan 8.310 nan 0.000 0.484 193 c N 3.430 121.865 118.600 -0.275 0.000 2.285 193 c HA 0.620 5.190 4.570 0.000 0.000 0.335 193 c C -0.026 173.798 174.090 -0.444 0.000 1.267 193 c CA -0.026 55.862 56.329 -0.735 0.000 1.762 193 c CB -0.168 41.842 42.510 -0.834 0.000 2.365 193 c HN 0.992 nan 8.230 nan 0.000 0.527 194 Q N 5.087 124.620 119.800 -0.446 0.000 2.339 194 Q HA 0.612 4.952 4.340 0.000 0.000 0.268 194 Q C -1.470 174.390 176.000 -0.234 0.000 1.027 194 Q CA -0.392 55.258 55.803 -0.255 0.000 0.759 194 Q CB 1.390 30.028 28.738 -0.166 0.000 1.244 194 Q HN 0.701 nan 8.270 nan 0.000 0.464 195 V N 3.184 122.983 119.914 -0.192 0.000 2.472 195 V HA 0.488 4.608 4.120 0.000 0.000 0.290 195 V C -0.158 175.869 176.094 -0.112 0.000 1.037 195 V CA -0.454 61.745 62.300 -0.168 0.000 0.908 195 V CB 1.897 33.607 31.823 -0.189 0.000 0.985 195 V HN 0.802 nan 8.190 nan 0.000 0.454 196 T N 4.011 118.510 114.554 -0.093 0.000 2.912 196 T HA 0.315 4.665 4.350 0.000 0.000 0.326 196 T C -0.555 174.133 174.700 -0.020 0.000 1.080 196 T CA -0.200 61.868 62.100 -0.054 0.000 1.000 196 T CB -0.215 68.623 68.868 -0.050 0.000 1.008 196 T HN 0.767 nan 8.240 nan 0.000 0.473 197 H N 3.557 122.551 119.070 -0.127 0.000 2.725 197 H HA 0.201 4.757 4.556 0.000 0.000 0.283 197 H C -0.444 174.840 175.328 -0.072 0.000 1.110 197 H CA -0.406 55.563 56.048 -0.131 0.000 1.289 197 H CB 0.314 29.969 29.762 -0.178 0.000 1.400 197 H HN 0.795 nan 8.280 nan 0.000 0.493 198 E N 3.532 123.551 120.200 -0.302 0.000 2.291 198 E HA -0.263 4.088 4.350 0.000 0.000 0.181 198 E C 0.997 177.494 176.600 -0.171 0.000 1.480 198 E CA 0.581 56.812 56.400 -0.280 0.000 0.674 198 E CB -1.287 28.151 29.700 -0.437 0.000 1.108 198 E HN 1.191 nan 8.360 nan 0.000 0.357 199 G N -0.019 108.719 108.800 -0.103 0.000 2.900 199 G HA2 -0.404 3.556 3.960 0.000 0.000 0.223 199 G HA3 -0.404 3.556 3.960 0.000 0.000 0.223 199 G C 0.595 175.463 174.900 -0.052 0.000 1.293 199 G CA 0.199 45.258 45.100 -0.068 0.000 0.792 199 G HN 0.585 nan 8.290 nan 0.000 0.527 200 S N 0.762 116.430 115.700 -0.053 0.000 2.569 200 S HA 0.490 4.961 4.470 0.000 0.000 0.274 200 S C 0.231 174.816 174.600 -0.025 0.000 1.353 200 S CA 1.086 59.270 58.200 -0.026 0.000 1.023 200 S CB 1.185 64.385 63.200 -0.000 0.000 0.876 200 S HN 0.772 nan 8.310 nan 0.000 0.540 201 T N 2.079 116.617 114.554 -0.026 0.000 3.198 201 T HA 0.249 4.600 4.350 0.000 0.000 0.352 201 T C -0.515 174.159 174.700 -0.044 0.000 1.197 201 T CA -0.447 61.629 62.100 -0.040 0.000 1.427 201 T CB 0.279 69.121 68.868 -0.042 0.000 0.983 201 T HN 0.338 nan 8.240 nan 0.000 0.560 202 V N 2.996 122.882 119.914 -0.047 0.000 2.555 202 V HA 0.408 4.529 4.120 0.000 0.000 0.286 202 V C 0.457 176.504 176.094 -0.079 0.000 1.044 202 V CA -0.247 62.022 62.300 -0.051 0.000 1.026 202 V CB 1.054 32.851 31.823 -0.044 0.000 0.981 202 V HN 0.765 nan 8.190 nan 0.000 0.480 203 E N 4.627 124.785 120.200 -0.071 0.000 2.292 203 E HA 0.544 4.894 4.350 0.000 0.000 0.272 203 E C -1.374 175.182 176.600 -0.074 0.000 0.881 203 E CA -0.951 55.397 56.400 -0.088 0.000 0.754 203 E CB 1.623 31.277 29.700 -0.077 0.000 1.201 203 E HN 0.482 nan 8.360 nan 0.000 0.425 204 K N 2.056 122.403 120.400 -0.089 0.000 2.328 204 K HA 0.575 4.895 4.320 0.000 0.000 0.246 204 K C -1.053 175.523 176.600 -0.040 0.000 0.955 204 K CA -0.814 55.436 56.287 -0.062 0.000 0.817 204 K CB 2.148 34.606 32.500 -0.069 0.000 1.208 204 K HN 0.583 nan 8.250 nan 0.000 0.432 205 T N 0.266 114.819 114.554 -0.002 0.000 2.916 205 T HA 0.566 4.916 4.350 0.000 0.000 0.305 205 T C -0.875 173.873 174.700 0.080 0.000 1.119 205 T CA -0.786 61.343 62.100 0.047 0.000 1.008 205 T CB 1.783 70.672 68.868 0.035 0.000 1.129 205 T HN 0.404 nan 8.240 nan 0.000 0.480 206 V N -0.724 119.285 119.914 0.158 0.000 2.925 206 V HA 1.065 5.185 4.120 0.000 0.000 0.311 206 V C -0.635 175.598 176.094 0.232 0.000 1.104 206 V CA -1.153 61.262 62.300 0.193 0.000 0.954 206 V CB 1.385 33.356 31.823 0.246 0.000 1.022 206 V HN 1.188 nan 8.190 nan 0.000 0.427 207 A N 3.468 126.386 122.820 0.164 0.000 2.430 207 A HA 1.068 5.388 4.320 0.000 0.000 0.300 207 A C -2.563 175.015 177.584 -0.010 0.000 1.124 207 A CA -1.685 50.374 52.037 0.037 0.000 0.766 207 A CB 0.860 19.860 19.000 -0.001 0.000 1.328 207 A HN 0.863 nan 8.150 nan 0.000 0.424 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 62.940 63.100 -0.267 0.000 0.800 208 P CB 0.000 31.383 31.700 -0.528 0.000 0.726