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 2x7l_1_K DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPSS VSEPVGGTVT IKcQASQSIS SWLSWYQQKP GQPPKLLIYD DATA SEQUENCE ASNLASGVPS RFMGSGSGTE YTLTISGVQR EDAATYYcLG GYPAASYRTA DATA SEQUENCE FGGGTELEII RTVAAPSVFI FPPSDEQLKS GTASVVcLLN NFYPREAKVQ DATA SEQUENCE WKVDNALQSG NSQESVTEQD SKDSTYSLSS TLTLSKADYE KHKVYAcEVT DATA SEQUENCE HQGLSSPVTK SFNRGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.629 176.600 0.048 0.000 1.382 1 E CA 0.000 56.439 56.400 0.065 0.000 0.976 1 E CB 0.000 29.745 29.700 0.076 0.000 0.812 2 L N 2.615 123.865 121.223 0.044 0.000 2.439 2 L HA 0.559 4.899 4.340 0.000 0.000 0.269 2 L C -0.665 176.174 176.870 -0.053 0.000 1.179 2 L CA -0.233 54.555 54.840 -0.086 0.000 0.828 2 L CB 1.406 43.369 42.059 -0.159 0.000 1.106 2 L HN 0.114 nan 8.230 nan 0.000 0.467 3 V N 5.559 125.434 119.914 -0.067 0.000 2.789 3 V HA 0.470 4.590 4.120 0.000 0.000 0.311 3 V C -0.149 175.933 176.094 -0.021 0.000 1.073 3 V CA -0.793 61.494 62.300 -0.022 0.000 0.921 3 V CB 2.193 34.017 31.823 0.002 0.000 1.009 3 V HN 0.710 nan 8.190 nan 0.000 0.426 4 M N 2.772 122.377 119.600 0.007 0.000 2.227 4 M HA 0.445 4.925 4.480 0.000 0.000 0.335 4 M C -0.252 176.082 176.300 0.056 0.000 1.053 4 M CA -0.338 54.973 55.300 0.019 0.000 0.973 4 M CB 1.294 33.894 32.600 0.000 0.000 1.623 4 M HN 0.525 nan 8.290 nan 0.000 0.434 5 T N 2.846 117.441 114.554 0.068 0.000 3.042 5 T HA 0.320 4.670 4.350 0.000 0.000 0.356 5 T C -0.049 174.715 174.700 0.107 0.000 1.233 5 T CA -0.359 61.789 62.100 0.080 0.000 1.038 5 T CB 0.283 69.190 68.868 0.066 0.000 1.089 5 T HN 0.567 nan 8.240 nan 0.000 0.531 6 Q N 3.043 122.911 119.800 0.114 0.000 2.294 6 Q HA 0.468 4.809 4.340 0.000 0.000 0.257 6 Q C -0.330 175.740 176.000 0.117 0.000 0.955 6 Q CA -0.388 55.502 55.803 0.145 0.000 0.936 6 Q CB 0.471 29.298 28.738 0.148 0.000 1.188 6 Q HN 0.648 nan 8.270 nan 0.000 0.420 7 T N 2.581 117.212 114.554 0.128 0.000 2.921 7 T HA 0.660 5.010 4.350 0.000 0.000 0.297 7 T C -2.737 172.011 174.700 0.080 0.000 1.013 7 T CA -1.774 60.378 62.100 0.088 0.000 0.990 7 T CB 1.740 70.651 68.868 0.072 0.000 1.023 7 T HN 0.417 nan 8.240 nan 0.000 0.447 8 P HA 0.425 nan 4.420 nan 0.000 0.297 8 P C 0.635 177.960 177.300 0.042 0.000 1.307 8 P CA -0.589 62.535 63.100 0.040 0.000 0.773 8 P CB 0.910 32.624 31.700 0.024 0.000 1.265 9 S N -1.372 114.348 115.700 0.033 0.000 2.357 9 S HA 0.010 4.480 4.470 0.000 0.000 0.221 9 S C 1.157 175.772 174.600 0.026 0.000 1.031 9 S CA 0.970 59.187 58.200 0.028 0.000 0.982 9 S CB -0.314 62.902 63.200 0.027 0.000 0.853 9 S HN 0.664 nan 8.310 nan 0.000 0.458 10 S N -0.587 115.130 115.700 0.028 0.000 2.627 10 S HA 0.718 5.188 4.470 0.000 0.000 0.283 10 S C -1.581 173.035 174.600 0.027 0.000 1.127 10 S CA -0.593 57.627 58.200 0.033 0.000 0.863 10 S CB 2.037 65.258 63.200 0.035 0.000 1.121 10 S HN 0.178 nan 8.310 nan 0.000 0.479 11 V N 2.294 122.227 119.914 0.031 0.000 2.852 11 V HA 0.703 4.823 4.120 0.000 0.000 0.300 11 V C -1.427 174.687 176.094 0.032 0.000 1.205 11 V CA -0.269 62.042 62.300 0.018 0.000 0.940 11 V CB 1.989 33.806 31.823 -0.010 0.000 1.047 11 V HN 0.987 nan 8.190 nan 0.000 0.429 12 S N 4.855 120.575 115.700 0.033 0.000 2.501 12 S HA 0.921 5.391 4.470 0.000 0.000 0.301 12 S C -0.907 173.711 174.600 0.029 0.000 1.096 12 S CA -0.641 57.591 58.200 0.054 0.000 1.063 12 S CB 1.841 65.086 63.200 0.075 0.000 1.042 12 S HN 0.930 nan 8.310 nan 0.000 0.494 13 E N 1.720 121.936 120.200 0.027 0.000 2.381 13 E HA 0.418 4.768 4.350 0.000 0.000 0.286 13 E C -3.029 173.563 176.600 -0.014 0.000 0.960 13 E CA -1.562 54.835 56.400 -0.004 0.000 0.793 13 E CB 1.749 31.429 29.700 -0.035 0.000 1.225 13 E HN 0.290 nan 8.360 nan 0.000 0.420 14 P HA 0.120 nan 4.420 nan 0.000 0.274 14 P C -0.278 176.991 177.300 -0.053 0.000 1.256 14 P CA -0.453 62.623 63.100 -0.040 0.000 0.795 14 P CB 0.571 32.252 31.700 -0.030 0.000 1.038 15 V N 0.735 120.612 119.914 -0.061 0.000 2.655 15 V HA 0.310 4.430 4.120 0.000 0.000 0.300 15 V C 1.766 177.829 176.094 -0.053 0.000 1.044 15 V CA 1.951 64.216 62.300 -0.059 0.000 1.095 15 V CB -0.414 31.375 31.823 -0.058 0.000 0.952 15 V HN 1.094 nan 8.190 nan 0.000 0.485 16 G N 3.910 112.675 108.800 -0.058 0.000 2.420 16 G HA2 -0.168 3.792 3.960 0.000 0.000 0.221 16 G HA3 -0.168 3.792 3.960 0.000 0.000 0.221 16 G C 0.748 175.607 174.900 -0.067 0.000 1.117 16 G CA 0.098 45.164 45.100 -0.057 0.000 0.657 16 G HN 1.452 nan 8.290 nan 0.000 0.512 17 G N 0.627 109.389 108.800 -0.064 0.000 2.568 17 G HA2 0.488 4.448 3.960 0.000 0.000 0.231 17 G HA3 0.488 4.448 3.960 0.000 0.000 0.231 17 G C 0.463 175.308 174.900 -0.091 0.000 1.261 17 G CA 1.657 46.717 45.100 -0.067 0.000 0.855 17 G HN 1.646 nan 8.290 nan 0.000 0.576 18 T N -1.432 113.066 114.554 -0.094 0.000 2.823 18 T HA 0.598 4.948 4.350 0.000 0.000 0.279 18 T C -0.296 174.325 174.700 -0.131 0.000 0.998 18 T CA -0.776 61.250 62.100 -0.124 0.000 0.994 18 T CB 1.589 70.385 68.868 -0.121 0.000 0.960 18 T HN 0.530 nan 8.240 nan 0.000 0.448 19 V N 3.434 123.241 119.914 -0.178 0.000 2.667 19 V HA 0.789 4.909 4.120 0.000 0.000 0.308 19 V C 0.321 176.290 176.094 -0.208 0.000 1.048 19 V CA -0.976 61.213 62.300 -0.185 0.000 0.928 19 V CB 1.868 33.563 31.823 -0.213 0.000 1.004 19 V HN 1.175 nan 8.190 nan 0.000 0.444 20 T N 1.037 115.488 114.554 -0.173 0.000 2.985 20 T HA 0.757 5.107 4.350 0.000 0.000 0.315 20 T C -0.945 173.671 174.700 -0.140 0.000 1.001 20 T CA -0.339 61.661 62.100 -0.165 0.000 1.016 20 T CB 0.685 69.486 68.868 -0.113 0.000 0.993 20 T HN 0.296 nan 8.240 nan 0.000 0.454 21 I N 2.520 122.969 120.570 -0.202 0.000 2.377 21 I HA 0.552 4.722 4.170 0.000 0.000 0.293 21 I C 0.138 176.276 176.117 0.036 0.000 0.987 21 I CA -0.762 60.486 61.300 -0.087 0.000 1.185 21 I CB 1.604 39.572 38.000 -0.053 0.000 1.341 21 I HN 0.459 nan 8.210 nan 0.000 0.455 22 K N 5.383 125.892 120.400 0.181 0.000 2.221 22 K HA 0.598 4.918 4.320 0.000 0.000 0.258 22 K C -1.820 174.990 176.600 0.350 0.000 0.944 22 K CA -0.324 56.116 56.287 0.255 0.000 0.823 22 K CB 1.758 34.338 32.500 0.133 0.000 1.113 22 K HN 0.736 nan 8.250 nan 0.000 0.431 23 c N 3.337 122.186 118.600 0.414 0.000 2.369 23 c HA 0.321 4.891 4.570 0.000 0.000 0.322 23 c C -0.522 173.733 174.090 0.274 0.000 1.258 23 c CA -0.630 55.877 56.329 0.296 0.000 1.487 23 c CB 1.132 43.743 42.510 0.167 0.000 2.165 23 c HN 0.807 nan 8.230 nan 0.000 0.483 24 Q N 2.663 122.569 119.800 0.177 0.000 2.462 24 Q HA 0.608 4.948 4.340 0.000 0.000 0.247 24 Q C -0.158 175.910 176.000 0.113 0.000 1.044 24 Q CA -0.039 55.849 55.803 0.141 0.000 0.803 24 Q CB 0.994 29.788 28.738 0.092 0.000 1.190 24 Q HN 0.861 nan 8.270 nan 0.000 0.507 25 A N 2.775 125.690 122.820 0.158 0.000 2.511 25 A HA 0.209 4.529 4.320 0.000 0.000 0.242 25 A C 0.950 178.548 177.584 0.024 0.000 1.069 25 A CA 0.580 52.670 52.037 0.089 0.000 0.763 25 A CB 0.406 19.523 19.000 0.196 0.000 1.001 25 A HN 0.853 nan 8.150 nan 0.000 0.498 26 S N 1.140 116.816 115.700 -0.040 0.000 2.528 26 S HA 0.151 4.621 4.470 0.000 0.000 0.219 26 S C 0.725 175.276 174.600 -0.080 0.000 0.985 26 S CA 1.003 59.175 58.200 -0.047 0.000 0.914 26 S CB -0.204 62.966 63.200 -0.050 0.000 0.776 26 S HN 0.814 nan 8.310 nan 0.000 0.526 27 Q N -0.763 118.948 119.800 -0.149 0.000 2.893 27 Q HA 0.436 4.776 4.340 0.000 0.000 0.331 27 Q C 1.059 177.008 176.000 -0.085 0.000 0.893 27 Q CA 0.102 55.806 55.803 -0.165 0.000 0.783 27 Q CB 1.209 29.692 28.738 -0.425 0.000 1.440 27 Q HN 0.207 nan 8.270 nan 0.000 0.508 28 S N 0.535 116.254 115.700 0.031 0.000 2.470 28 S HA -0.254 4.216 4.470 0.000 0.000 0.255 28 S C 0.585 175.282 174.600 0.162 0.000 1.058 28 S CA 1.544 59.826 58.200 0.136 0.000 1.310 28 S CB -0.864 62.474 63.200 0.231 0.000 1.222 28 S HN 0.672 nan 8.310 nan 0.000 0.431 29 I N 1.416 122.144 120.570 0.263 0.000 8.240 29 I HA -0.225 3.945 4.170 0.000 0.000 0.126 29 I C 0.933 177.161 176.117 0.185 0.000 1.791 29 I CA 0.093 61.575 61.300 0.303 0.000 2.143 29 I CB -1.495 36.600 38.000 0.158 0.000 3.682 29 I HN 0.472 nan 8.210 nan 0.000 0.201 30 S N 3.341 119.014 115.700 -0.045 0.000 2.303 30 S HA 0.020 4.490 4.470 0.000 0.000 0.170 30 S C 1.237 175.834 174.600 -0.005 0.000 1.226 30 S CA 0.812 58.938 58.200 -0.124 0.000 1.750 30 S CB 0.023 62.986 63.200 -0.396 0.000 0.714 30 S HN 0.729 nan 8.310 nan 0.000 0.383 31 S N 0.278 115.906 115.700 -0.120 0.000 2.614 31 S HA 0.184 4.654 4.470 0.000 0.000 0.230 31 S C -0.041 174.665 174.600 0.176 0.000 0.952 31 S CA -0.361 57.861 58.200 0.036 0.000 0.949 31 S CB -0.384 62.816 63.200 0.000 0.000 0.786 31 S HN 0.465 nan 8.310 nan 0.000 0.478 32 W N 2.130 123.446 121.300 0.026 0.000 3.227 32 W HA 0.277 4.937 4.660 0.000 0.000 0.353 32 W C 0.002 176.459 176.519 -0.104 0.000 1.155 32 W CA -0.463 56.894 57.345 0.019 0.000 1.783 32 W CB -0.160 29.342 29.460 0.071 0.000 0.899 32 W HN 0.213 nan 8.180 nan 0.000 0.750 33 L N 0.921 122.195 121.223 0.084 0.000 2.431 33 L HA 0.499 4.839 4.340 0.000 0.000 0.266 33 L C -0.357 176.448 176.870 -0.109 0.000 0.978 33 L CA -0.305 54.429 54.840 -0.176 0.000 0.822 33 L CB 1.744 43.471 42.059 -0.553 0.000 1.310 33 L HN -0.215 nan 8.230 nan 0.000 0.409 34 S N 1.629 117.198 115.700 -0.219 0.000 2.549 34 S HA 0.669 5.139 4.470 0.000 0.000 0.280 34 S C -1.701 172.606 174.600 -0.489 0.000 1.109 34 S CA -0.694 57.368 58.200 -0.230 0.000 0.905 34 S CB 1.061 64.196 63.200 -0.109 0.000 1.081 34 S HN 0.552 nan 8.310 nan 0.000 0.477 35 W N 1.178 122.266 121.300 -0.354 0.000 2.529 35 W HA 0.672 5.332 4.660 0.000 0.000 0.321 35 W C -1.259 174.982 176.519 -0.463 0.000 1.047 35 W CA -0.518 56.693 57.345 -0.224 0.000 1.216 35 W CB 1.125 30.588 29.460 0.006 0.000 1.357 35 W HN 0.660 nan 8.180 nan 0.000 0.489 36 Y N 1.254 121.832 120.300 0.464 0.000 2.442 36 Y HA 0.326 4.876 4.550 0.000 0.000 0.344 36 Y C -0.062 175.957 175.900 0.198 0.000 0.976 36 Y CA -1.440 56.828 58.100 0.279 0.000 1.040 36 Y CB 1.868 40.455 38.460 0.213 0.000 1.228 36 Y HN 0.301 nan 8.280 nan 0.000 0.451 37 Q N 3.291 123.143 119.800 0.087 0.000 2.271 37 Q HA 0.335 4.675 4.340 0.000 0.000 0.258 37 Q C -1.298 174.622 176.000 -0.132 0.000 0.936 37 Q CA -0.754 54.830 55.803 -0.365 0.000 0.909 37 Q CB 1.647 30.133 28.738 -0.419 0.000 1.253 37 Q HN 0.818 nan 8.270 nan 0.000 0.440 38 Q N 4.221 123.940 119.800 -0.135 0.000 2.397 38 Q HA 0.288 4.628 4.340 0.000 0.000 0.260 38 Q C -1.379 174.602 176.000 -0.032 0.000 1.002 38 Q CA -0.427 55.362 55.803 -0.024 0.000 0.716 38 Q CB 1.253 30.033 28.738 0.069 0.000 1.258 38 Q HN 0.557 nan 8.270 nan 0.000 0.477 39 K N 3.700 124.077 120.400 -0.038 0.000 2.258 39 K HA 0.300 4.620 4.320 0.000 0.000 0.264 39 K C -2.220 174.379 176.600 -0.002 0.000 1.007 39 K CA -1.456 54.821 56.287 -0.017 0.000 0.941 39 K CB 0.525 33.016 32.500 -0.016 0.000 0.966 39 K HN 0.447 nan 8.250 nan 0.000 0.480 40 P HA -0.045 nan 4.420 nan 0.000 0.268 40 P C -0.020 177.280 177.300 0.000 0.000 1.204 40 P CA 0.259 63.367 63.100 0.013 0.000 0.768 40 P CB 0.431 32.145 31.700 0.023 0.000 0.842 41 G N 1.680 110.477 108.800 -0.005 0.000 2.372 41 G HA2 -0.239 3.721 3.960 0.000 0.000 0.297 41 G HA3 -0.239 3.721 3.960 0.000 0.000 0.297 41 G C -0.270 174.618 174.900 -0.020 0.000 1.005 41 G CA 0.103 45.195 45.100 -0.013 0.000 1.173 41 G HN 0.767 nan 8.290 nan 0.000 0.511 42 Q N -0.656 119.128 119.800 -0.028 0.000 2.479 42 Q HA 0.402 4.742 4.340 0.000 0.000 0.276 42 Q C -2.766 173.205 176.000 -0.048 0.000 0.989 42 Q CA -1.605 54.179 55.803 -0.032 0.000 0.864 42 Q CB 2.945 31.669 28.738 -0.024 0.000 1.444 42 Q HN 0.241 nan 8.270 nan 0.000 0.388 43 P HA 0.311 nan 4.420 nan 0.000 0.279 43 P C -2.596 174.663 177.300 -0.069 0.000 1.239 43 P CA -1.270 61.784 63.100 -0.076 0.000 0.789 43 P CB -0.004 31.656 31.700 -0.068 0.000 0.933 44 P HA 0.048 nan 4.420 nan 0.000 0.267 44 P C -0.058 177.257 177.300 0.025 0.000 1.195 44 P CA 0.445 63.512 63.100 -0.055 0.000 0.773 44 P CB 0.343 31.943 31.700 -0.167 0.000 0.837 45 K N 2.474 122.938 120.400 0.107 0.000 2.292 45 K HA 0.355 4.675 4.320 0.000 0.000 0.257 45 K C -0.771 175.995 176.600 0.277 0.000 0.940 45 K CA -1.024 55.339 56.287 0.127 0.000 0.811 45 K CB 1.094 33.610 32.500 0.027 0.000 1.120 45 K HN 0.405 nan 8.250 nan 0.000 0.428 46 L N 5.667 127.075 121.223 0.309 0.000 2.360 46 L HA 0.127 4.467 4.340 0.000 0.000 0.276 46 L C 0.495 177.390 176.870 0.042 0.000 1.121 46 L CA 0.247 55.205 54.840 0.197 0.000 0.845 46 L CB 0.395 42.599 42.059 0.241 0.000 1.143 46 L HN 0.733 nan 8.230 nan 0.000 0.452 47 L N 5.394 126.596 121.223 -0.035 0.000 2.453 47 L HA 0.318 4.658 4.340 0.000 0.000 0.190 47 L C -0.057 176.836 176.870 0.038 0.000 1.093 47 L CA -0.122 54.680 54.840 -0.063 0.000 0.834 47 L CB -0.027 41.949 42.059 -0.139 0.000 1.090 47 L HN 0.417 nan 8.230 nan 0.000 0.489 48 I N 0.339 120.956 120.570 0.078 0.000 2.465 48 I HA 0.306 4.476 4.170 0.000 0.000 0.291 48 I C -0.937 175.235 176.117 0.091 0.000 1.014 48 I CA -0.680 60.672 61.300 0.086 0.000 1.093 48 I CB 1.522 39.641 38.000 0.199 0.000 1.267 48 I HN 0.074 nan 8.210 nan 0.000 0.431 49 Y N 2.165 122.501 120.300 0.060 0.000 2.630 49 Y HA 0.534 5.084 4.550 0.000 0.000 0.337 49 Y C 0.180 176.138 175.900 0.097 0.000 1.051 49 Y CA -1.367 56.764 58.100 0.052 0.000 1.121 49 Y CB 0.627 39.122 38.460 0.059 0.000 1.299 49 Y HN 0.561 nan 8.280 nan 0.000 0.498 50 D N 1.190 121.749 120.400 0.265 0.000 2.692 50 D HA -0.302 4.339 4.640 0.000 0.000 0.233 50 D C 1.295 177.639 176.300 0.073 0.000 1.172 50 D CA 1.578 55.694 54.000 0.193 0.000 0.636 50 D CB -1.036 39.927 40.800 0.271 0.000 1.028 50 D HN 1.310 nan 8.370 nan 0.000 0.419 51 A N -0.980 121.900 122.820 0.100 0.000 4.488 51 A HA -0.412 3.908 4.320 0.000 0.000 0.251 51 A C 1.767 179.450 177.584 0.165 0.000 0.621 51 A CA 3.169 55.316 52.037 0.184 0.000 1.120 51 A CB -1.731 17.438 19.000 0.282 0.000 1.151 51 A HN 1.205 nan 8.150 nan 0.000 0.664 52 S N -1.360 114.352 115.700 0.019 0.000 2.820 52 S HA 0.260 4.730 4.470 0.000 0.000 0.265 52 S C -0.179 174.350 174.600 -0.119 0.000 1.043 52 S CA 0.171 58.362 58.200 -0.015 0.000 1.245 52 S CB -0.289 62.915 63.200 0.006 0.000 1.187 52 S HN 0.836 nan 8.310 nan 0.000 0.673 53 N N 2.800 121.305 118.700 -0.325 0.000 2.362 53 N HA 0.537 5.277 4.740 0.000 0.000 0.298 53 N C -0.982 174.246 175.510 -0.471 0.000 1.048 53 N CA -0.760 52.025 53.050 -0.442 0.000 0.858 53 N CB 2.180 40.288 38.487 -0.632 0.000 1.218 53 N HN 0.252 nan 8.380 nan 0.000 0.488 54 L N -0.612 120.536 121.223 -0.126 0.000 2.326 54 L HA 0.693 5.033 4.340 0.000 0.000 0.278 54 L C 0.640 177.640 176.870 0.216 0.000 1.092 54 L CA -0.794 54.066 54.840 0.034 0.000 0.810 54 L CB 0.210 42.310 42.059 0.068 0.000 1.153 54 L HN 0.601 nan 8.230 nan 0.000 0.439 55 A N 2.496 125.479 122.820 0.272 0.000 2.429 55 A HA 0.447 4.767 4.320 0.000 0.000 0.242 55 A C 0.723 178.392 177.584 0.142 0.000 1.088 55 A CA -0.182 52.011 52.037 0.259 0.000 0.784 55 A CB -0.234 18.866 19.000 0.166 0.000 1.038 55 A HN 0.883 nan 8.150 nan 0.000 0.501 56 S N -0.568 115.192 115.700 0.100 0.000 2.576 56 S HA 0.467 4.937 4.470 0.000 0.000 0.276 56 S C 1.490 176.118 174.600 0.047 0.000 1.339 56 S CA 0.788 59.028 58.200 0.068 0.000 1.039 56 S CB 0.801 64.031 63.200 0.050 0.000 0.902 56 S HN 2.134 nan 8.310 nan 0.000 0.516 57 G N 1.416 110.241 108.800 0.043 0.000 2.454 57 G HA2 -0.282 3.678 3.960 0.000 0.000 0.225 57 G HA3 -0.282 3.678 3.960 0.000 0.000 0.225 57 G C 0.166 175.086 174.900 0.032 0.000 1.138 57 G CA -0.037 45.083 45.100 0.032 0.000 0.667 57 G HN 0.884 nan 8.290 nan 0.000 0.512 58 V N 4.549 124.474 119.914 0.019 0.000 2.557 58 V HA 0.354 4.474 4.120 0.000 0.000 0.301 58 V C -0.800 175.343 176.094 0.082 0.000 1.026 58 V CA -0.163 62.130 62.300 -0.012 0.000 1.137 58 V CB 0.473 32.250 31.823 -0.076 0.000 0.917 58 V HN 0.500 nan 8.190 nan 0.000 0.484 59 P HA 0.182 nan 4.420 nan 0.000 0.277 59 P C 0.962 178.414 177.300 0.254 0.000 1.240 59 P CA -0.271 62.954 63.100 0.209 0.000 0.798 59 P CB 1.070 32.906 31.700 0.227 0.000 0.979 60 S N 3.210 118.993 115.700 0.138 0.000 2.400 60 S HA -0.295 4.175 4.470 0.000 0.000 0.234 60 S C 1.674 176.309 174.600 0.058 0.000 1.049 60 S CA 1.556 59.809 58.200 0.087 0.000 1.039 60 S CB -1.121 62.106 63.200 0.045 0.000 0.856 60 S HN 0.680 nan 8.310 nan 0.000 0.465 61 R N 0.425 120.936 120.500 0.019 0.000 2.303 61 R HA 0.052 4.392 4.340 0.000 0.000 0.225 61 R C -0.383 175.750 176.300 -0.279 0.000 1.114 61 R CA 0.601 56.615 56.100 -0.144 0.000 1.007 61 R CB -0.716 29.452 30.300 -0.220 0.000 0.861 61 R HN 0.434 nan 8.270 nan 0.000 0.471 62 F N 1.521 121.452 119.950 -0.033 0.000 2.411 62 F HA 0.416 4.944 4.527 0.000 0.000 0.355 62 F C 0.132 175.889 175.800 -0.072 0.000 1.117 62 F CA -0.674 57.295 58.000 -0.052 0.000 1.139 62 F CB 1.453 40.451 39.000 -0.004 0.000 1.120 62 F HN -0.119 nan 8.300 nan 0.000 0.493 63 M N 2.537 122.138 119.600 0.002 0.000 2.326 63 M HA 0.576 5.056 4.480 0.000 0.000 0.292 63 M C -0.161 176.080 176.300 -0.099 0.000 1.081 63 M CA -0.283 54.991 55.300 -0.043 0.000 0.919 63 M CB 2.488 35.044 32.600 -0.074 0.000 1.634 63 M HN 0.637 nan 8.290 nan 0.000 0.451 64 G N 0.709 109.480 108.800 -0.049 0.000 2.453 64 G HA2 0.853 4.813 3.960 0.000 0.000 0.323 64 G HA3 0.853 4.813 3.960 0.000 0.000 0.323 64 G C -1.239 173.687 174.900 0.045 0.000 1.198 64 G CA -0.398 44.693 45.100 -0.015 0.000 0.959 64 G HN 0.806 nan 8.290 nan 0.000 0.482 65 S N -0.582 115.190 115.700 0.120 0.000 2.655 65 S HA 0.896 5.367 4.470 0.000 0.000 0.266 65 S C -0.572 174.147 174.600 0.198 0.000 1.149 65 S CA 0.069 58.339 58.200 0.116 0.000 0.818 65 S CB 1.507 64.726 63.200 0.031 0.000 1.130 65 S HN 2.346 nan 8.310 nan 0.000 0.476 66 G N 0.023 108.863 108.800 0.067 0.000 2.473 66 G HA2 0.511 4.471 3.960 0.000 0.000 0.298 66 G HA3 0.511 4.471 3.960 0.000 0.000 0.298 66 G C -1.422 173.334 174.900 -0.240 0.000 1.575 66 G CA -0.447 44.552 45.100 -0.169 0.000 0.846 66 G HN 0.998 nan 8.290 nan 0.000 0.585 67 S N 0.672 116.165 115.700 -0.344 0.000 2.269 67 S HA 0.535 5.005 4.470 0.000 0.000 0.194 67 S C 1.292 175.740 174.600 -0.252 0.000 1.547 67 S CA 0.678 58.745 58.200 -0.221 0.000 1.186 67 S CB 0.593 63.715 63.200 -0.130 0.000 1.069 67 S HN 2.342 nan 8.310 nan 0.000 0.473 68 G N 2.650 111.310 108.800 -0.234 0.000 3.246 68 G HA2 -0.365 3.595 3.960 0.000 0.000 0.227 68 G HA3 -0.365 3.595 3.960 0.000 0.000 0.227 68 G C 0.955 175.791 174.900 -0.107 0.000 1.291 68 G CA 1.340 46.368 45.100 -0.121 0.000 0.900 68 G HN 0.621 nan 8.290 nan 0.000 0.538 69 T N 0.876 115.326 114.554 -0.174 0.000 3.087 69 T HA 0.337 4.687 4.350 0.000 0.000 0.283 69 T C -0.150 174.501 174.700 -0.082 0.000 0.956 69 T CA 0.732 62.812 62.100 -0.034 0.000 0.894 69 T CB 0.139 69.017 68.868 0.017 0.000 1.160 69 T HN 0.471 nan 8.240 nan 0.000 0.532 70 E N 1.271 121.273 120.200 -0.329 0.000 2.165 70 E HA 0.372 4.722 4.350 0.000 0.000 0.266 70 E C -1.677 174.683 176.600 -0.400 0.000 0.889 70 E CA -0.515 55.771 56.400 -0.191 0.000 0.756 70 E CB 1.803 31.442 29.700 -0.102 0.000 1.131 70 E HN 0.393 nan 8.360 nan 0.000 0.411 71 Y N 0.386 120.784 120.300 0.162 0.000 2.409 71 Y HA 0.333 4.883 4.550 0.000 0.000 0.343 71 Y C 0.471 176.591 175.900 0.367 0.000 0.973 71 Y CA -0.873 57.386 58.100 0.265 0.000 1.064 71 Y CB 2.287 40.924 38.460 0.295 0.000 1.207 71 Y HN 0.306 nan 8.280 nan 0.000 0.452 72 T N 1.421 116.197 114.554 0.371 0.000 2.841 72 T HA 0.561 4.911 4.350 0.000 0.000 0.285 72 T C -1.495 173.054 174.700 -0.251 0.000 0.991 72 T CA -0.774 61.381 62.100 0.092 0.000 0.966 72 T CB 1.145 70.013 68.868 0.000 0.000 0.962 72 T HN 0.450 nan 8.240 nan 0.000 0.438 73 L N 3.681 124.428 121.223 -0.794 0.000 2.275 73 L HA 0.674 5.014 4.340 0.000 0.000 0.288 73 L C -0.281 176.269 176.870 -0.535 0.000 1.046 73 L CA 0.165 54.386 54.840 -1.032 0.000 0.805 73 L CB 1.346 42.332 42.059 -1.788 0.000 1.193 73 L HN 0.921 nan 8.230 nan 0.000 0.426 74 T N 6.708 121.039 114.554 -0.372 0.000 3.064 74 T HA 0.463 4.813 4.350 0.000 0.000 0.367 74 T C -0.172 174.348 174.700 -0.300 0.000 1.202 74 T CA -0.151 61.782 62.100 -0.279 0.000 1.133 74 T CB -0.210 68.542 68.868 -0.194 0.000 1.074 74 T HN 0.371 nan 8.240 nan 0.000 0.519 75 I N 2.850 123.189 120.570 -0.385 0.000 2.363 75 I HA 0.228 4.398 4.170 0.000 0.000 0.292 75 I C 1.520 177.419 176.117 -0.364 0.000 1.075 75 I CA -0.182 60.795 61.300 -0.538 0.000 1.333 75 I CB 0.608 38.192 38.000 -0.693 0.000 1.415 75 I HN 0.584 nan 8.210 nan 0.000 0.502 76 S N 5.242 120.752 115.700 -0.316 0.000 2.269 76 S HA 0.102 4.572 4.470 0.000 0.000 0.167 76 S C 1.386 175.872 174.600 -0.190 0.000 1.319 76 S CA 0.304 58.380 58.200 -0.208 0.000 2.086 76 S CB -0.941 62.165 63.200 -0.156 0.000 0.582 76 S HN 0.729 nan 8.310 nan 0.000 0.360 77 G N 2.752 111.459 108.800 -0.154 0.000 2.789 77 G HA2 0.399 4.359 3.960 0.000 0.000 0.281 77 G HA3 0.399 4.359 3.960 0.000 0.000 0.281 77 G C 0.254 175.073 174.900 -0.134 0.000 0.708 77 G CA 0.042 45.069 45.100 -0.120 0.000 2.067 77 G HN 1.155 nan 8.290 nan 0.000 0.554 78 V N 0.764 120.590 119.914 -0.147 0.000 2.694 78 V HA 0.236 4.356 4.120 0.000 0.000 0.306 78 V C -0.008 176.038 176.094 -0.080 0.000 1.054 78 V CA -0.181 62.038 62.300 -0.135 0.000 1.161 78 V CB 0.575 32.319 31.823 -0.132 0.000 0.916 78 V HN 0.626 nan 8.190 nan 0.000 0.490 79 Q N 3.084 122.854 119.800 -0.049 0.000 2.359 79 Q HA 0.478 4.818 4.340 0.000 0.000 0.275 79 Q C 0.770 176.767 176.000 -0.005 0.000 1.082 79 Q CA -1.006 54.785 55.803 -0.020 0.000 0.849 79 Q CB 2.239 30.977 28.738 0.001 0.000 1.377 79 Q HN 0.765 nan 8.270 nan 0.000 0.452 80 R N 0.926 121.417 120.500 -0.015 0.000 2.119 80 R HA -0.231 4.109 4.340 0.000 0.000 0.246 80 R C 2.017 178.319 176.300 0.004 0.000 1.146 80 R CA 2.301 58.387 56.100 -0.024 0.000 0.962 80 R CB 0.052 30.327 30.300 -0.041 0.000 0.863 80 R HN 0.672 nan 8.270 nan 0.000 0.442 81 E N 0.705 120.923 120.200 0.030 0.000 2.049 81 E HA -0.246 4.104 4.350 0.000 0.000 0.198 81 E C 1.079 177.742 176.600 0.105 0.000 1.007 81 E CA 1.571 58.005 56.400 0.057 0.000 0.809 81 E CB -0.692 29.049 29.700 0.068 0.000 0.749 81 E HN 0.381 nan 8.360 nan 0.000 0.450 82 D N 2.067 122.563 120.400 0.161 0.000 2.397 82 D HA -0.083 4.557 4.640 0.000 0.000 0.219 82 D C 0.466 176.941 176.300 0.291 0.000 0.975 82 D CA 1.201 55.375 54.000 0.289 0.000 0.940 82 D CB -0.458 40.493 40.800 0.251 0.000 0.884 82 D HN 0.315 nan 8.370 nan 0.000 0.505 83 A N 0.450 123.365 122.820 0.159 0.000 2.505 83 A HA 0.469 4.789 4.320 0.000 0.000 0.271 83 A C 0.515 178.181 177.584 0.137 0.000 1.112 83 A CA 0.555 52.674 52.037 0.136 0.000 0.781 83 A CB -0.052 18.978 19.000 0.051 0.000 1.059 83 A HN 0.266 nan 8.150 nan 0.000 0.508 84 A N 1.865 124.801 122.820 0.194 0.000 2.415 84 A HA 0.690 5.010 4.320 0.000 0.000 0.294 84 A C -0.155 177.506 177.584 0.128 0.000 1.019 84 A CA 0.152 52.240 52.037 0.085 0.000 0.603 84 A CB -0.148 18.811 19.000 -0.069 0.000 1.382 84 A HN 1.850 nan 8.150 nan 0.000 0.483 85 T N -0.647 113.920 114.554 0.023 0.000 2.909 85 T HA 0.697 5.048 4.350 0.000 0.000 0.286 85 T C -1.218 173.441 174.700 -0.069 0.000 1.002 85 T CA 0.011 62.135 62.100 0.040 0.000 1.074 85 T CB 0.292 69.154 68.868 -0.011 0.000 0.984 85 T HN 0.621 nan 8.240 nan 0.000 0.495 86 Y N 2.071 122.343 120.300 -0.047 0.000 2.425 86 Y HA 0.594 5.144 4.550 0.000 0.000 0.344 86 Y C -0.750 175.176 175.900 0.044 0.000 0.969 86 Y CA -0.881 57.300 58.100 0.136 0.000 1.052 86 Y CB 1.801 40.388 38.460 0.212 0.000 1.215 86 Y HN 0.671 nan 8.280 nan 0.000 0.451 87 Y N 1.174 121.751 120.300 0.461 0.000 2.536 87 Y HA 0.619 5.169 4.550 0.000 0.000 0.347 87 Y C -0.188 175.928 175.900 0.359 0.000 1.000 87 Y CA -1.309 57.015 58.100 0.374 0.000 1.051 87 Y CB 1.770 40.373 38.460 0.238 0.000 1.259 87 Y HN 0.738 nan 8.280 nan 0.000 0.468 88 c N 2.032 120.762 118.600 0.216 0.000 2.493 88 c HA 0.890 5.460 4.570 0.000 0.000 0.326 88 c C -1.133 172.929 174.090 -0.047 0.000 1.200 88 c CA -1.028 55.076 56.329 -0.375 0.000 1.739 88 c CB 0.643 42.390 42.510 -1.272 0.000 2.300 88 c HN 0.822 nan 8.230 nan 0.000 0.500 89 L N 3.457 124.584 121.223 -0.161 0.000 2.349 89 L HA 0.844 5.184 4.340 0.000 0.000 0.278 89 L C 0.067 176.763 176.870 -0.290 0.000 0.996 89 L CA 0.105 54.793 54.840 -0.253 0.000 0.825 89 L CB 1.376 43.325 42.059 -0.183 0.000 1.243 89 L HN 1.165 nan 8.230 nan 0.000 0.412 90 G N 2.530 111.156 108.800 -0.290 0.000 2.461 90 G HA2 0.714 4.674 3.960 0.000 0.000 0.323 90 G HA3 0.714 4.674 3.960 0.000 0.000 0.323 90 G C -0.275 174.539 174.900 -0.143 0.000 1.229 90 G CA -0.136 44.831 45.100 -0.221 0.000 0.941 90 G HN 1.278 nan 8.290 nan 0.000 0.477 91 G N -0.078 108.706 108.800 -0.027 0.000 2.466 91 G HA2 0.214 4.174 3.960 0.000 0.000 0.316 91 G HA3 0.214 4.174 3.960 0.000 0.000 0.316 91 G C -1.552 173.144 174.900 -0.341 0.000 1.270 91 G CA -0.480 44.631 45.100 0.018 0.000 0.982 91 G HN 1.269 nan 8.290 nan 0.000 0.506 92 Y N 0.801 120.739 120.300 -0.604 0.000 2.499 92 Y HA 0.620 5.170 4.550 0.000 0.000 0.347 92 Y C -1.667 173.990 175.900 -0.405 0.000 0.987 92 Y CA -1.746 55.877 58.100 -0.795 0.000 1.044 92 Y CB 2.486 40.232 38.460 -1.191 0.000 1.245 92 Y HN 0.307 nan 8.280 nan 0.000 0.461 93 P HA -0.095 nan 4.420 nan 0.000 0.218 93 P C 0.398 177.564 177.300 -0.224 0.000 1.149 93 P CA 1.783 64.650 63.100 -0.389 0.000 0.817 93 P CB 0.045 31.481 31.700 -0.440 0.000 0.785 94 A N -0.739 121.992 122.820 -0.148 0.000 2.088 94 A HA 0.372 4.692 4.320 0.000 0.000 0.218 94 A C 1.049 178.604 177.584 -0.048 0.000 1.420 94 A CA 0.610 52.642 52.037 -0.009 0.000 1.371 94 A CB -1.897 17.199 19.000 0.161 0.000 0.788 94 A HN 0.309 nan 8.150 nan 0.000 0.575 95 A N -0.492 122.264 122.820 -0.107 0.000 5.920 95 A HA -0.254 4.066 4.320 0.000 0.000 0.295 95 A C 1.939 179.302 177.584 -0.369 0.000 1.933 95 A CA 1.748 53.689 52.037 -0.160 0.000 0.728 95 A CB -1.890 17.052 19.000 -0.097 0.000 1.235 95 A HN 1.911 nan 8.150 nan 0.000 0.386 96 S N -1.260 114.166 115.700 -0.457 0.000 2.481 96 S HA -0.005 4.465 4.470 0.000 0.000 0.231 96 S C 1.177 175.720 174.600 -0.095 0.000 0.996 96 S CA 1.895 59.968 58.200 -0.211 0.000 0.942 96 S CB -0.576 62.539 63.200 -0.141 0.000 0.768 96 S HN 1.671 nan 8.310 nan 0.000 0.520 97 Y N -0.685 119.626 120.300 0.020 0.000 2.531 97 Y HA 0.690 5.240 4.550 0.000 0.000 0.249 97 Y C 1.032 176.921 175.900 -0.020 0.000 1.168 97 Y CA -0.497 57.608 58.100 0.008 0.000 1.226 97 Y CB -0.662 37.813 38.460 0.026 0.000 1.177 97 Y HN 0.407 nan 8.280 nan 0.000 0.527 98 R N 0.404 120.963 120.500 0.099 0.000 3.840 98 R HA -0.241 4.099 4.340 0.000 0.000 0.475 98 R C -0.138 176.204 176.300 0.069 0.000 0.241 98 R CA 1.494 57.608 56.100 0.023 0.000 1.492 98 R CB -2.278 28.015 30.300 -0.011 0.000 1.021 98 R HN 0.692 nan 8.270 nan 0.000 0.556 99 T N -0.492 114.024 114.554 -0.063 0.000 2.841 99 T HA 0.830 5.180 4.350 0.000 0.000 0.283 99 T C -0.435 174.162 174.700 -0.172 0.000 1.000 99 T CA 0.637 62.648 62.100 -0.147 0.000 0.977 99 T CB 1.068 69.769 68.868 -0.277 0.000 0.979 99 T HN 2.115 nan 8.240 nan 0.000 0.446 100 A N 3.811 126.512 122.820 -0.198 0.000 2.469 100 A HA 0.852 5.172 4.320 0.000 0.000 0.299 100 A C -1.335 176.101 177.584 -0.247 0.000 1.098 100 A CA -0.740 51.200 52.037 -0.163 0.000 0.737 100 A CB 1.089 20.056 19.000 -0.054 0.000 1.312 100 A HN 0.786 nan 8.150 nan 0.000 0.414 101 F N 0.551 120.486 119.950 -0.025 0.000 2.397 101 F HA 0.467 4.994 4.527 0.000 0.000 0.331 101 F C 1.740 177.571 175.800 0.052 0.000 1.090 101 F CA 0.634 58.638 58.000 0.007 0.000 1.065 101 F CB 2.015 41.011 39.000 -0.006 0.000 1.184 101 F HN 0.760 nan 8.300 nan 0.000 0.499 102 G N 1.068 110.094 108.800 0.376 0.000 2.446 102 G HA2 0.122 4.082 3.960 0.000 0.000 0.217 102 G HA3 0.122 4.082 3.960 0.000 0.000 0.217 102 G C 1.277 176.320 174.900 0.239 0.000 1.168 102 G CA 0.764 46.007 45.100 0.239 0.000 0.771 102 G HN 1.334 nan 8.290 nan 0.000 0.551 103 G N -2.011 106.999 108.800 0.349 0.000 2.163 103 G HA2 0.395 4.355 3.960 0.000 0.000 0.213 103 G HA3 0.395 4.355 3.960 0.000 0.000 0.213 103 G C 0.884 175.831 174.900 0.077 0.000 0.991 103 G CA 0.497 45.743 45.100 0.244 0.000 0.653 103 G HN 2.219 nan 8.290 nan 0.000 0.518 104 G N -2.045 106.638 108.800 -0.194 0.000 2.712 104 G HA2 0.468 4.428 3.960 0.000 0.000 0.686 104 G HA3 0.468 4.428 3.960 0.000 0.000 0.686 104 G C -0.213 174.586 174.900 -0.169 0.000 1.321 104 G CA 0.798 45.568 45.100 -0.550 0.000 0.813 104 G HN 2.276 nan 8.290 nan 0.000 0.599 105 T N 0.878 115.352 114.554 -0.134 0.000 3.829 105 T HA 0.444 4.794 4.350 0.000 0.000 0.332 105 T C -0.359 174.381 174.700 0.066 0.000 0.845 105 T CA -0.132 61.974 62.100 0.011 0.000 1.010 105 T CB 0.401 69.311 68.868 0.071 0.000 1.051 105 T HN 0.662 nan 8.240 nan 0.000 0.465 106 E N 2.832 123.064 120.200 0.053 0.000 2.324 106 E HA 0.267 4.617 4.350 0.000 0.000 0.271 106 E C -0.352 176.319 176.600 0.118 0.000 1.028 106 E CA -0.508 55.950 56.400 0.096 0.000 0.890 106 E CB 1.074 30.819 29.700 0.075 0.000 1.004 106 E HN 0.409 nan 8.360 nan 0.000 0.431 107 L N 3.497 124.825 121.223 0.176 0.000 2.265 107 L HA 0.215 4.555 4.340 0.000 0.000 0.289 107 L C -0.377 176.572 176.870 0.132 0.000 1.033 107 L CA -0.176 54.744 54.840 0.133 0.000 0.814 107 L CB 1.232 43.371 42.059 0.133 0.000 1.203 107 L HN 0.436 nan 8.230 nan 0.000 0.423 108 E N 4.592 124.861 120.200 0.115 0.000 2.115 108 E HA 0.314 4.664 4.350 0.000 0.000 0.282 108 E C -0.740 175.925 176.600 0.109 0.000 0.987 108 E CA -0.687 55.803 56.400 0.150 0.000 0.797 108 E CB 0.799 30.610 29.700 0.184 0.000 1.086 108 E HN 0.664 nan 8.360 nan 0.000 0.397 109 I N 5.212 125.826 120.570 0.073 0.000 2.575 109 I HA 0.130 4.300 4.170 0.000 0.000 0.285 109 I C -0.054 176.040 176.117 -0.039 0.000 1.085 109 I CA 0.138 61.438 61.300 -0.001 0.000 1.403 109 I CB 0.925 38.900 38.000 -0.042 0.000 1.409 109 I HN 0.545 nan 8.210 nan 0.000 0.557 110 I N 7.084 127.611 120.570 -0.072 0.000 2.339 110 I HA 0.444 4.614 4.170 0.000 0.000 0.290 110 I C 0.063 176.022 176.117 -0.263 0.000 0.994 110 I CA -0.684 60.546 61.300 -0.117 0.000 1.191 110 I CB 0.736 38.780 38.000 0.074 0.000 1.343 110 I HN 0.633 nan 8.210 nan 0.000 0.458 111 R N 2.728 122.875 120.500 -0.588 0.000 2.960 111 R HA 0.633 4.973 4.340 0.000 0.000 0.249 111 R C 0.005 176.181 176.300 -0.207 0.000 1.192 111 R CA -0.759 55.102 56.100 -0.399 0.000 1.035 111 R CB 0.783 30.815 30.300 -0.446 0.000 1.234 111 R HN 0.512 nan 8.270 nan 0.000 0.493 112 T N -0.992 113.522 114.554 -0.066 0.000 2.724 112 T HA 0.059 4.409 4.350 0.000 0.000 0.324 112 T C 0.401 175.213 174.700 0.186 0.000 1.071 112 T CA -0.565 61.568 62.100 0.054 0.000 1.061 112 T CB 0.716 69.605 68.868 0.035 0.000 0.990 112 T HN 0.367 nan 8.240 nan 0.000 0.543 113 V N 1.389 121.420 119.914 0.195 0.000 2.924 113 V HA 0.602 4.722 4.120 0.000 0.000 0.305 113 V C 0.404 176.642 176.094 0.240 0.000 1.073 113 V CA 0.349 62.799 62.300 0.250 0.000 1.098 113 V CB 0.565 32.471 31.823 0.139 0.000 1.000 113 V HN 1.354 nan 8.190 nan 0.000 0.484 114 A N 4.950 127.967 122.820 0.329 0.000 2.488 114 A HA 0.851 5.171 4.320 0.000 0.000 0.298 114 A C -0.428 177.371 177.584 0.359 0.000 1.044 114 A CA -0.150 52.060 52.037 0.289 0.000 0.693 114 A CB 1.531 20.691 19.000 0.266 0.000 1.272 114 A HN 1.666 nan 8.150 nan 0.000 0.402 115 A N 3.752 126.716 122.820 0.239 0.000 2.362 115 A HA 0.711 5.031 4.320 0.000 0.000 0.276 115 A C -2.377 175.262 177.584 0.092 0.000 1.153 115 A CA -1.486 50.667 52.037 0.193 0.000 0.813 115 A CB -0.280 18.790 19.000 0.115 0.000 1.081 115 A HN 0.548 nan 8.150 nan 0.000 0.507 116 P HA 0.107 nan 4.420 nan 0.000 0.271 116 P C -0.420 176.799 177.300 -0.135 0.000 1.233 116 P CA 0.119 63.114 63.100 -0.176 0.000 0.764 116 P CB 0.654 31.963 31.700 -0.652 0.000 0.825 117 S N 2.610 118.279 115.700 -0.052 0.000 2.443 117 S HA 0.169 4.639 4.470 0.000 0.000 0.284 117 S C 0.541 174.956 174.600 -0.307 0.000 1.206 117 S CA -0.469 57.631 58.200 -0.168 0.000 1.074 117 S CB -0.085 63.110 63.200 -0.007 0.000 0.963 117 S HN 0.220 nan 8.310 nan 0.000 0.501 118 V N 5.445 125.092 119.914 -0.445 0.000 2.432 118 V HA 0.475 4.595 4.120 0.000 0.000 0.275 118 V C -0.437 175.310 176.094 -0.578 0.000 1.043 118 V CA -0.373 61.704 62.300 -0.371 0.000 0.925 118 V CB 0.133 31.800 31.823 -0.261 0.000 0.985 118 V HN 0.692 nan 8.190 nan 0.000 0.466 119 F N 4.824 124.685 119.950 -0.150 0.000 2.551 119 F HA 0.717 5.244 4.527 0.000 0.000 0.316 119 F C -0.259 175.290 175.800 -0.417 0.000 1.089 119 F CA -0.801 57.023 58.000 -0.294 0.000 0.915 119 F CB 2.013 40.842 39.000 -0.285 0.000 1.186 119 F HN 0.336 nan 8.300 nan 0.000 0.456 120 I N 2.423 122.767 120.570 -0.377 0.000 2.569 120 I HA 0.651 4.821 4.170 0.000 0.000 0.296 120 I C -1.817 173.933 176.117 -0.611 0.000 1.028 120 I CA -0.833 60.302 61.300 -0.276 0.000 1.082 120 I CB 1.164 39.197 38.000 0.055 0.000 1.264 120 I HN 0.353 nan 8.210 nan 0.000 0.429 121 F N 7.656 127.681 119.950 0.125 0.000 2.507 121 F HA 0.636 5.163 4.527 0.000 0.000 0.328 121 F C -2.355 173.350 175.800 -0.158 0.000 1.136 121 F CA -2.087 55.902 58.000 -0.020 0.000 0.930 121 F CB 1.485 40.484 39.000 -0.001 0.000 1.166 121 F HN 0.269 nan 8.300 nan 0.000 0.436 122 P HA 0.366 nan 4.420 nan 0.000 0.284 122 P C -2.743 174.418 177.300 -0.233 0.000 1.258 122 P CA -2.154 60.642 63.100 -0.506 0.000 0.824 122 P CB 0.450 31.570 31.700 -0.968 0.000 1.038 123 P HA 0.067 nan 4.420 nan 0.000 0.267 123 P C 0.119 177.323 177.300 -0.161 0.000 1.209 123 P CA 0.184 63.119 63.100 -0.275 0.000 0.763 123 P CB -0.034 31.341 31.700 -0.541 0.000 0.816 124 S N 1.449 117.078 115.700 -0.118 0.000 2.584 124 S HA 0.041 4.511 4.470 0.000 0.000 0.270 124 S C 0.678 175.249 174.600 -0.049 0.000 1.346 124 S CA -0.262 57.898 58.200 -0.068 0.000 1.018 124 S CB 0.372 63.533 63.200 -0.065 0.000 0.899 124 S HN 0.400 nan 8.310 nan 0.000 0.542 125 D N 1.523 121.912 120.400 -0.018 0.000 2.106 125 D HA -0.228 4.412 4.640 0.000 0.000 0.191 125 D C 2.004 178.297 176.300 -0.012 0.000 0.997 125 D CA 1.563 55.563 54.000 0.000 0.000 0.834 125 D CB -0.243 40.562 40.800 0.008 0.000 0.956 125 D HN 0.831 nan 8.370 nan 0.000 0.448 126 E N 1.147 121.333 120.200 -0.023 0.000 2.110 126 E HA -0.302 4.049 4.350 0.000 0.000 0.193 126 E C 2.056 178.635 176.600 -0.036 0.000 0.988 126 E CA 1.075 57.460 56.400 -0.026 0.000 0.804 126 E CB -0.536 29.146 29.700 -0.029 0.000 0.745 126 E HN 0.459 nan 8.360 nan 0.000 0.458 127 Q N -0.168 119.600 119.800 -0.054 0.000 2.123 127 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 127 Q C 2.196 178.153 176.000 -0.071 0.000 0.966 127 Q CA 0.488 56.248 55.803 -0.072 0.000 0.845 127 Q CB 0.163 28.838 28.738 -0.104 0.000 0.907 127 Q HN 0.220 nan 8.270 nan 0.000 0.439 128 L N 0.691 121.878 121.223 -0.059 0.000 2.027 128 L HA -0.085 4.255 4.340 0.000 0.000 0.206 128 L C 0.863 177.731 176.870 -0.004 0.000 1.074 128 L CA 1.597 56.420 54.840 -0.030 0.000 0.745 128 L CB -0.610 41.461 42.059 0.019 0.000 0.898 128 L HN -0.015 nan 8.230 nan 0.000 0.433 129 K N 0.014 120.413 120.400 -0.002 0.000 2.449 129 K HA 0.034 4.354 4.320 0.000 0.000 0.237 129 K C 0.838 177.433 176.600 -0.008 0.000 1.265 129 K CA 0.468 56.756 56.287 0.002 0.000 1.193 129 K CB -0.225 32.278 32.500 0.004 0.000 1.515 129 K HN 0.395 nan 8.250 nan 0.000 0.259 130 S N -2.025 113.669 115.700 -0.010 0.000 2.707 130 S HA 0.174 4.644 4.470 0.000 0.000 0.224 130 S C 1.218 175.811 174.600 -0.012 0.000 0.931 130 S CA 0.062 58.253 58.200 -0.015 0.000 1.243 130 S CB 0.160 63.344 63.200 -0.026 0.000 0.949 130 S HN 0.455 nan 8.310 nan 0.000 0.384 131 G N 1.189 109.982 108.800 -0.012 0.000 2.234 131 G HA2 0.097 4.057 3.960 0.000 0.000 0.153 131 G HA3 0.097 4.057 3.960 0.000 0.000 0.153 131 G C 0.006 174.896 174.900 -0.017 0.000 1.013 131 G CA 0.409 45.505 45.100 -0.006 0.000 0.712 131 G HN 1.640 nan 8.290 nan 0.000 0.491 132 T N -1.825 112.704 114.554 -0.043 0.000 2.912 132 T HA 0.864 5.214 4.350 0.000 0.000 0.299 132 T C -0.460 174.162 174.700 -0.130 0.000 1.052 132 T CA 0.133 62.191 62.100 -0.071 0.000 0.996 132 T CB 2.415 71.243 68.868 -0.067 0.000 1.070 132 T HN 1.703 nan 8.240 nan 0.000 0.465 133 A N 1.778 124.487 122.820 -0.185 0.000 2.330 133 A HA 0.770 5.090 4.320 0.000 0.000 0.313 133 A C -0.184 177.212 177.584 -0.313 0.000 1.124 133 A CA -0.814 51.016 52.037 -0.345 0.000 0.774 133 A CB 1.323 19.975 19.000 -0.580 0.000 1.198 133 A HN 0.779 nan 8.150 nan 0.000 0.465 134 S N 1.306 116.827 115.700 -0.300 0.000 2.640 134 S HA 0.522 4.992 4.470 0.000 0.000 0.320 134 S C -0.274 174.180 174.600 -0.243 0.000 1.097 134 S CA -0.502 57.552 58.200 -0.243 0.000 1.092 134 S CB 1.133 64.240 63.200 -0.156 0.000 0.988 134 S HN 0.838 nan 8.310 nan 0.000 0.470 135 V N 2.482 122.213 119.914 -0.306 0.000 2.439 135 V HA 0.656 4.776 4.120 0.000 0.000 0.282 135 V C -0.043 176.033 176.094 -0.030 0.000 1.039 135 V CA -0.759 61.409 62.300 -0.221 0.000 0.913 135 V CB 1.210 32.824 31.823 -0.348 0.000 0.983 135 V HN 0.515 nan 8.190 nan 0.000 0.460 136 V N 3.978 124.038 119.914 0.242 0.000 2.448 136 V HA 0.398 4.518 4.120 0.000 0.000 0.295 136 V C -0.328 176.083 176.094 0.527 0.000 1.025 136 V CA -0.308 62.235 62.300 0.406 0.000 0.859 136 V CB 1.803 33.805 31.823 0.298 0.000 0.988 136 V HN 1.112 nan 8.190 nan 0.000 0.431 137 c N 7.168 126.066 118.600 0.498 0.000 2.319 137 c HA 0.629 5.199 4.570 0.000 0.000 0.323 137 c C -0.484 173.722 174.090 0.193 0.000 1.277 137 c CA -0.695 55.769 56.329 0.225 0.000 1.517 137 c CB 0.399 42.851 42.510 -0.097 0.000 2.206 137 c HN 0.820 nan 8.230 nan 0.000 0.486 138 L N 6.187 127.526 121.223 0.194 0.000 2.334 138 L HA 0.715 5.055 4.340 0.000 0.000 0.276 138 L C -1.414 175.539 176.870 0.138 0.000 1.014 138 L CA -0.465 54.513 54.840 0.230 0.000 0.815 138 L CB 1.739 44.039 42.059 0.402 0.000 1.268 138 L HN 0.672 nan 8.230 nan 0.000 0.428 139 L N 4.675 125.946 121.223 0.080 0.000 2.470 139 L HA 0.365 4.705 4.340 0.000 0.000 0.253 139 L C -0.155 176.779 176.870 0.106 0.000 1.163 139 L CA -0.106 54.684 54.840 -0.083 0.000 0.932 139 L CB 1.027 42.820 42.059 -0.443 0.000 1.213 139 L HN 0.601 nan 8.230 nan 0.000 0.485 140 N N 1.588 120.430 118.700 0.237 0.000 2.525 140 N HA 0.175 4.915 4.740 0.000 0.000 0.271 140 N C -0.111 175.591 175.510 0.319 0.000 1.194 140 N CA -0.084 53.144 53.050 0.297 0.000 0.964 140 N CB 0.479 39.161 38.487 0.325 0.000 1.126 140 N HN 0.363 nan 8.380 nan 0.000 0.452 141 N N 1.612 120.507 118.700 0.325 0.000 2.580 141 N HA -0.240 4.500 4.740 0.000 0.000 0.301 141 N C -1.623 174.100 175.510 0.354 0.000 1.276 141 N CA 1.163 54.375 53.050 0.271 0.000 0.711 141 N CB -1.139 37.448 38.487 0.168 0.000 0.978 141 N HN 0.493 nan 8.380 nan 0.000 0.538 142 F N 0.002 120.017 119.950 0.108 0.000 2.608 142 F HA 0.680 5.207 4.527 0.000 0.000 0.309 142 F C -1.447 174.510 175.800 0.262 0.000 1.103 142 F CA -1.435 56.617 58.000 0.088 0.000 0.954 142 F CB 1.129 40.012 39.000 -0.194 0.000 1.267 142 F HN 0.131 nan 8.300 nan 0.000 0.444 143 Y N 4.821 125.234 120.300 0.189 0.000 2.406 143 Y HA 0.686 5.236 4.550 0.000 0.000 0.340 143 Y C -2.731 173.388 175.900 0.364 0.000 0.975 143 Y CA -2.232 55.977 58.100 0.183 0.000 1.056 143 Y CB 2.712 41.249 38.460 0.128 0.000 1.210 143 Y HN 0.555 nan 8.280 nan 0.000 0.448 144 P HA 0.164 nan 4.420 nan 0.000 0.297 144 P C -0.089 176.976 177.300 -0.392 0.000 1.303 144 P CA -0.039 62.507 63.100 -0.924 0.000 0.753 144 P CB 1.125 32.431 31.700 -0.656 0.000 1.281 145 R N -0.925 119.237 120.500 -0.563 0.000 2.240 145 R HA 0.001 4.341 4.340 0.000 0.000 0.203 145 R C 0.095 176.302 176.300 -0.155 0.000 1.011 145 R CA 0.492 56.186 56.100 -0.676 0.000 1.007 145 R CB -0.065 29.655 30.300 -0.967 0.000 0.911 145 R HN 0.469 nan 8.270 nan 0.000 0.468 146 E N 0.314 120.482 120.200 -0.053 0.000 2.290 146 E HA 0.371 4.721 4.350 0.000 0.000 0.277 146 E C -0.945 175.771 176.600 0.193 0.000 1.035 146 E CA 0.167 56.585 56.400 0.030 0.000 0.873 146 E CB 1.640 31.321 29.700 -0.032 0.000 1.029 146 E HN 0.319 nan 8.360 nan 0.000 0.419 147 A N 3.130 126.026 122.820 0.126 0.000 2.583 147 A HA 0.634 4.954 4.320 0.000 0.000 0.292 147 A C -1.374 176.219 177.584 0.014 0.000 1.045 147 A CA -0.882 51.212 52.037 0.095 0.000 0.672 147 A CB 1.411 20.441 19.000 0.050 0.000 1.283 147 A HN 0.414 nan 8.150 nan 0.000 0.419 148 K N 0.531 120.917 120.400 -0.024 0.000 2.427 148 K HA 0.708 5.028 4.320 0.000 0.000 0.252 148 K C -1.842 174.702 176.600 -0.094 0.000 0.931 148 K CA -0.520 55.741 56.287 -0.043 0.000 0.793 148 K CB 2.339 34.821 32.500 -0.030 0.000 1.211 148 K HN 0.547 nan 8.250 nan 0.000 0.426 149 V N 4.314 124.160 119.914 -0.112 0.000 2.444 149 V HA 0.311 4.431 4.120 0.000 0.000 0.294 149 V C -0.714 175.254 176.094 -0.210 0.000 1.022 149 V CA -0.809 61.363 62.300 -0.213 0.000 0.850 149 V CB 1.657 33.325 31.823 -0.260 0.000 0.992 149 V HN 0.719 nan 8.190 nan 0.000 0.426 150 Q N 3.321 122.974 119.800 -0.245 0.000 2.293 150 Q HA 0.377 4.717 4.340 0.000 0.000 0.261 150 Q C -1.388 174.488 176.000 -0.207 0.000 0.960 150 Q CA -0.322 55.395 55.803 -0.143 0.000 0.882 150 Q CB 2.714 31.405 28.738 -0.079 0.000 1.275 150 Q HN 0.734 nan 8.270 nan 0.000 0.445 151 W N 2.511 123.819 121.300 0.013 0.000 2.294 151 W HA 0.340 5.000 4.660 0.000 0.000 0.314 151 W C 0.147 176.679 176.519 0.022 0.000 1.044 151 W CA -0.534 56.828 57.345 0.027 0.000 1.284 151 W CB 1.184 30.664 29.460 0.035 0.000 1.231 151 W HN 0.202 nan 8.180 nan 0.000 0.419 152 K N 2.939 123.510 120.400 0.286 0.000 2.367 152 K HA 0.397 4.717 4.320 0.000 0.000 0.263 152 K C -0.812 175.876 176.600 0.147 0.000 1.000 152 K CA -0.634 55.744 56.287 0.151 0.000 0.891 152 K CB 1.531 34.066 32.500 0.059 0.000 1.117 152 K HN 0.152 nan 8.250 nan 0.000 0.443 153 V N 4.736 124.692 119.914 0.070 0.000 2.304 153 V HA 0.033 4.153 4.120 0.000 0.000 0.262 153 V C -0.426 175.556 176.094 -0.186 0.000 1.061 153 V CA -0.383 61.877 62.300 -0.066 0.000 0.872 153 V CB 0.511 32.279 31.823 -0.092 0.000 1.077 153 V HN 0.871 nan 8.190 nan 0.000 0.480 154 D N 4.569 124.849 120.400 -0.199 0.000 2.705 154 D HA -0.197 4.443 4.640 0.000 0.000 0.240 154 D C 0.733 176.999 176.300 -0.056 0.000 1.137 154 D CA 1.030 54.961 54.000 -0.115 0.000 0.677 154 D CB -1.129 39.663 40.800 -0.013 0.000 1.049 154 D HN 0.867 nan 8.370 nan 0.000 0.427 155 N N -2.708 115.964 118.700 -0.047 0.000 2.753 155 N HA -0.226 4.514 4.740 0.000 0.000 0.251 155 N C -0.214 175.289 175.510 -0.012 0.000 1.097 155 N CA 1.397 54.433 53.050 -0.023 0.000 0.786 155 N CB -1.060 37.413 38.487 -0.024 0.000 1.137 155 N HN 0.645 nan 8.380 nan 0.000 0.566 156 A N 0.185 122.996 122.820 -0.015 0.000 2.287 156 A HA 0.655 4.975 4.320 0.000 0.000 0.317 156 A C 0.304 177.895 177.584 0.012 0.000 1.220 156 A CA -0.593 51.439 52.037 -0.007 0.000 0.835 156 A CB 0.694 19.681 19.000 -0.022 0.000 1.180 156 A HN 0.227 nan 8.150 nan 0.000 0.500 157 L N 2.248 123.487 121.223 0.027 0.000 2.485 157 L HA 0.135 4.475 4.340 0.000 0.000 0.275 157 L C 0.353 177.262 176.870 0.065 0.000 1.207 157 L CA 0.082 54.955 54.840 0.055 0.000 0.855 157 L CB 0.444 42.529 42.059 0.043 0.000 1.114 157 L HN 0.638 nan 8.230 nan 0.000 0.485 158 Q N 1.008 120.877 119.800 0.116 0.000 2.345 158 Q HA 0.424 4.764 4.340 0.000 0.000 0.268 158 Q C 0.053 176.129 176.000 0.127 0.000 1.054 158 Q CA -0.199 55.670 55.803 0.109 0.000 0.835 158 Q CB 2.283 31.088 28.738 0.113 0.000 1.339 158 Q HN 0.810 nan 8.270 nan 0.000 0.447 159 S N -0.565 115.186 115.700 0.085 0.000 3.889 159 S HA 0.144 4.614 4.470 0.000 0.000 0.185 159 S C 1.510 176.149 174.600 0.065 0.000 0.937 159 S CA 0.487 58.736 58.200 0.081 0.000 0.985 159 S CB -0.688 62.545 63.200 0.056 0.000 1.299 159 S HN 0.627 nan 8.310 nan 0.000 0.673 160 G N 3.697 112.521 108.800 0.040 0.000 2.450 160 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 160 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 160 G C 1.260 176.169 174.900 0.015 0.000 1.130 160 G CA 1.192 46.308 45.100 0.027 0.000 0.760 160 G HN 0.739 nan 8.290 nan 0.000 0.557 161 N N 0.169 118.869 118.700 0.000 0.000 2.515 161 N HA 0.021 4.761 4.740 0.000 0.000 0.191 161 N C 0.521 175.994 175.510 -0.061 0.000 1.182 161 N CA 0.432 53.460 53.050 -0.037 0.000 0.879 161 N CB 0.140 38.590 38.487 -0.061 0.000 0.984 161 N HN 0.206 nan 8.380 nan 0.000 0.453 162 S N -0.375 115.330 115.700 0.008 0.000 2.593 162 S HA 0.450 4.920 4.470 0.000 0.000 0.297 162 S C -1.047 173.602 174.600 0.083 0.000 1.112 162 S CA -0.528 57.713 58.200 0.067 0.000 1.043 162 S CB 1.590 64.940 63.200 0.251 0.000 1.054 162 S HN 0.324 nan 8.310 nan 0.000 0.516 163 Q N 1.303 121.169 119.800 0.111 0.000 2.320 163 Q HA 0.348 4.688 4.340 0.000 0.000 0.272 163 Q C -1.776 174.297 176.000 0.121 0.000 1.023 163 Q CA -0.493 55.365 55.803 0.092 0.000 0.855 163 Q CB 2.029 30.798 28.738 0.052 0.000 1.367 163 Q HN 0.731 nan 8.270 nan 0.000 0.406 164 E N 0.601 120.862 120.200 0.102 0.000 2.244 164 E HA 0.657 5.007 4.350 0.000 0.000 0.266 164 E C -1.330 175.321 176.600 0.086 0.000 0.914 164 E CA -0.676 55.786 56.400 0.104 0.000 0.794 164 E CB 2.379 32.134 29.700 0.092 0.000 1.210 164 E HN 0.261 nan 8.360 nan 0.000 0.414 165 S N 1.391 117.147 115.700 0.094 0.000 2.619 165 S HA 0.406 4.876 4.470 0.000 0.000 0.280 165 S C -1.648 173.017 174.600 0.109 0.000 1.150 165 S CA -0.649 57.604 58.200 0.088 0.000 0.978 165 S CB 1.502 64.748 63.200 0.077 0.000 1.041 165 S HN 0.265 nan 8.310 nan 0.000 0.485 166 V N 5.150 125.130 119.914 0.111 0.000 2.628 166 V HA 0.767 4.887 4.120 0.000 0.000 0.306 166 V C 0.649 176.834 176.094 0.153 0.000 1.045 166 V CA -0.069 62.320 62.300 0.148 0.000 0.905 166 V CB 1.874 33.774 31.823 0.130 0.000 0.997 166 V HN 1.116 nan 8.190 nan 0.000 0.436 167 T N 3.388 118.052 114.554 0.183 0.000 2.698 167 T HA 0.383 4.733 4.350 0.000 0.000 0.295 167 T C 0.176 174.986 174.700 0.185 0.000 1.007 167 T CA -0.355 61.832 62.100 0.146 0.000 0.980 167 T CB 0.758 69.691 68.868 0.109 0.000 1.036 167 T HN 0.698 nan 8.240 nan 0.000 0.526 168 E N 0.164 120.423 120.200 0.098 0.000 2.280 168 E HA 0.179 4.529 4.350 0.000 0.000 0.261 168 E C -0.028 176.495 176.600 -0.129 0.000 1.088 168 E CA -0.529 55.915 56.400 0.074 0.000 0.915 168 E CB 0.961 30.689 29.700 0.046 0.000 1.141 168 E HN 0.695 nan 8.360 nan 0.000 0.433 169 Q N 1.312 120.937 119.800 -0.291 0.000 2.337 169 Q HA -0.045 4.295 4.340 0.000 0.000 0.270 169 Q C -0.260 175.561 176.000 -0.298 0.000 1.002 169 Q CA -0.114 55.324 55.803 -0.608 0.000 0.888 169 Q CB 0.648 29.091 28.738 -0.491 0.000 1.222 169 Q HN 0.314 nan 8.270 nan 0.000 0.400 170 D N 0.972 121.199 120.400 -0.289 0.000 2.472 170 D HA -0.068 4.572 4.640 0.000 0.000 0.237 170 D C 0.524 176.758 176.300 -0.110 0.000 1.141 170 D CA 0.387 54.297 54.000 -0.151 0.000 0.875 170 D CB 0.988 41.714 40.800 -0.123 0.000 1.192 170 D HN 0.651 nan 8.370 nan 0.000 0.450 171 S N 2.197 117.859 115.700 -0.064 0.000 2.562 171 S HA -0.064 4.406 4.470 0.000 0.000 0.221 171 S C 1.035 175.616 174.600 -0.031 0.000 0.975 171 S CA 0.444 58.622 58.200 -0.036 0.000 0.918 171 S CB 0.016 63.206 63.200 -0.016 0.000 0.772 171 S HN 0.646 nan 8.310 nan 0.000 0.531 172 K N -0.751 119.626 120.400 -0.040 0.000 2.562 172 K HA 0.364 4.684 4.320 0.000 0.000 0.218 172 K C -0.286 176.290 176.600 -0.039 0.000 1.374 172 K CA -0.070 56.198 56.287 -0.031 0.000 0.996 172 K CB 0.560 33.050 32.500 -0.017 0.000 1.127 172 K HN 0.043 nan 8.250 nan 0.000 0.603 173 D N 0.724 121.091 120.400 -0.055 0.000 2.556 173 D HA 0.107 4.747 4.640 0.000 0.000 0.237 173 D C -0.368 175.878 176.300 -0.090 0.000 1.296 173 D CA -0.102 53.866 54.000 -0.054 0.000 0.807 173 D CB 1.016 41.801 40.800 -0.025 0.000 1.084 173 D HN -0.007 nan 8.370 nan 0.000 0.510 174 S N 0.941 116.563 115.700 -0.131 0.000 3.205 174 S HA -0.211 4.259 4.470 0.000 0.000 0.399 174 S C 0.967 175.439 174.600 -0.213 0.000 1.028 174 S CA 1.252 59.334 58.200 -0.197 0.000 1.112 174 S CB -1.245 61.819 63.200 -0.226 0.000 0.878 174 S HN 0.583 nan 8.310 nan 0.000 0.487 175 T N -1.491 112.960 114.554 -0.173 0.000 2.729 175 T HA 0.641 4.991 4.350 0.000 0.000 0.298 175 T C 0.131 174.611 174.700 -0.365 0.000 1.013 175 T CA -0.313 61.719 62.100 -0.114 0.000 0.957 175 T CB 0.571 69.433 68.868 -0.010 0.000 1.130 175 T HN 0.261 nan 8.240 nan 0.000 0.526 176 Y N -1.581 118.574 120.300 -0.241 0.000 2.889 176 Y HA 0.612 5.162 4.550 0.000 0.000 0.317 176 Y C -0.294 175.567 175.900 -0.064 0.000 1.414 176 Y CA -1.032 56.881 58.100 -0.312 0.000 1.091 176 Y CB 2.223 40.263 38.460 -0.700 0.000 1.358 176 Y HN 0.783 nan 8.280 nan 0.000 0.487 177 S N 1.044 116.969 115.700 0.374 0.000 2.582 177 S HA 0.439 4.909 4.470 0.000 0.000 0.287 177 S C -1.924 172.932 174.600 0.427 0.000 1.146 177 S CA -0.584 57.911 58.200 0.493 0.000 0.941 177 S CB 1.449 64.812 63.200 0.271 0.000 1.115 177 S HN 0.536 nan 8.310 nan 0.000 0.458 178 L N 2.191 123.641 121.223 0.378 0.000 2.313 178 L HA 0.926 5.266 4.340 0.000 0.000 0.268 178 L C -0.397 176.565 176.870 0.155 0.000 1.010 178 L CA -0.144 54.829 54.840 0.222 0.000 0.814 178 L CB 1.967 44.123 42.059 0.162 0.000 1.304 178 L HN 0.678 nan 8.230 nan 0.000 0.441 179 S N 1.588 117.371 115.700 0.139 0.000 2.776 179 S HA 0.489 4.959 4.470 0.000 0.000 0.284 179 S C -1.101 173.597 174.600 0.163 0.000 1.160 179 S CA -0.476 57.815 58.200 0.150 0.000 1.051 179 S CB 1.278 64.557 63.200 0.132 0.000 1.037 179 S HN 0.636 nan 8.310 nan 0.000 0.485 180 S N 3.153 118.983 115.700 0.216 0.000 2.462 180 S HA 0.722 5.192 4.470 0.000 0.000 0.294 180 S C -0.644 174.215 174.600 0.432 0.000 1.144 180 S CA -0.260 58.134 58.200 0.324 0.000 1.088 180 S CB 0.926 64.319 63.200 0.321 0.000 1.009 180 S HN 0.782 nan 8.310 nan 0.000 0.484 181 T N 5.220 119.952 114.554 0.296 0.000 2.864 181 T HA 0.373 4.723 4.350 0.000 0.000 0.299 181 T C -0.960 173.681 174.700 -0.098 0.000 1.011 181 T CA -0.395 61.764 62.100 0.100 0.000 0.975 181 T CB 0.849 69.744 68.868 0.046 0.000 0.962 181 T HN 0.445 nan 8.240 nan 0.000 0.448 182 L N 4.367 125.304 121.223 -0.476 0.000 2.257 182 L HA 0.557 4.897 4.340 0.000 0.000 0.290 182 L C -0.226 176.383 176.870 -0.435 0.000 1.044 182 L CA 0.284 54.701 54.840 -0.706 0.000 0.810 182 L CB 0.768 41.924 42.059 -1.504 0.000 1.193 182 L HN 0.616 nan 8.230 nan 0.000 0.425 183 T N 6.061 120.453 114.554 -0.271 0.000 2.809 183 T HA 0.690 5.040 4.350 0.000 0.000 0.284 183 T C -0.583 174.032 174.700 -0.141 0.000 0.992 183 T CA -0.461 61.524 62.100 -0.191 0.000 0.957 183 T CB 1.134 69.925 68.868 -0.129 0.000 0.942 183 T HN 0.453 nan 8.240 nan 0.000 0.439 184 L N 1.808 122.954 121.223 -0.129 0.000 2.540 184 L HA 0.563 4.903 4.340 0.000 0.000 0.256 184 L C 0.345 177.189 176.870 -0.044 0.000 1.001 184 L CA -1.040 53.762 54.840 -0.064 0.000 0.843 184 L CB 2.436 44.475 42.059 -0.033 0.000 1.436 184 L HN 0.814 nan 8.230 nan 0.000 0.410 185 S N 0.284 115.982 115.700 -0.003 0.000 2.572 185 S HA 0.007 4.477 4.470 0.000 0.000 0.267 185 S C 0.922 175.556 174.600 0.057 0.000 1.361 185 S CA 0.070 58.278 58.200 0.014 0.000 1.009 185 S CB 0.819 64.034 63.200 0.024 0.000 0.888 185 S HN 0.782 nan 8.310 nan 0.000 0.553 186 K N 0.965 121.401 120.400 0.059 0.000 2.152 186 K HA -0.163 4.157 4.320 0.000 0.000 0.206 186 K C 2.206 178.903 176.600 0.163 0.000 1.048 186 K CA 1.326 57.684 56.287 0.118 0.000 0.933 186 K CB -0.888 31.657 32.500 0.075 0.000 0.721 186 K HN 0.756 nan 8.250 nan 0.000 0.447 187 A N 1.641 124.526 122.820 0.109 0.000 1.851 187 A HA -0.224 4.096 4.320 0.000 0.000 0.216 187 A C 1.605 179.266 177.584 0.129 0.000 1.195 187 A CA 2.252 54.346 52.037 0.096 0.000 0.622 187 A CB -0.833 18.207 19.000 0.066 0.000 0.831 187 A HN 0.473 nan 8.150 nan 0.000 0.444 188 D N -2.458 118.031 120.400 0.149 0.000 2.264 188 D HA -0.097 4.543 4.640 0.000 0.000 0.208 188 D C 1.544 178.032 176.300 0.314 0.000 0.966 188 D CA 1.078 55.198 54.000 0.201 0.000 0.864 188 D CB -0.168 40.722 40.800 0.150 0.000 0.933 188 D HN 0.598 nan 8.370 nan 0.000 0.499 189 Y N 1.491 121.883 120.300 0.153 0.000 2.286 189 Y HA -0.079 4.471 4.550 0.000 0.000 0.293 189 Y C 1.790 177.843 175.900 0.254 0.000 1.124 189 Y CA 0.984 59.209 58.100 0.209 0.000 1.178 189 Y CB 0.221 38.730 38.460 0.081 0.000 1.010 189 Y HN -0.177 nan 8.280 nan 0.000 0.536 190 E N 0.564 120.828 120.200 0.108 0.000 2.106 190 E HA -0.150 4.200 4.350 0.000 0.000 0.192 190 E C 1.923 178.496 176.600 -0.046 0.000 0.984 190 E CA 1.027 57.422 56.400 -0.010 0.000 0.806 190 E CB -0.305 29.415 29.700 0.035 0.000 0.750 190 E HN 0.468 nan 8.360 nan 0.000 0.458 191 K N 0.004 120.404 120.400 -0.001 0.000 2.360 191 K HA -0.104 4.216 4.320 0.000 0.000 0.201 191 K C 0.011 176.316 176.600 -0.493 0.000 1.046 191 K CA 0.870 57.055 56.287 -0.169 0.000 0.940 191 K CB -0.078 32.370 32.500 -0.087 0.000 0.748 191 K HN 0.231 nan 8.250 nan 0.000 0.465 192 H N -1.737 117.262 119.070 -0.118 0.000 2.806 192 H HA 0.203 4.759 4.556 0.000 0.000 0.367 192 H C 0.203 175.287 175.328 -0.406 0.000 1.136 192 H CA -0.711 55.174 56.048 -0.273 0.000 1.178 192 H CB 2.066 31.615 29.762 -0.355 0.000 1.718 192 H HN -0.242 nan 8.280 nan 0.000 0.540 193 K N 1.214 121.441 120.400 -0.288 0.000 2.214 193 K HA 0.206 4.526 4.320 0.000 0.000 0.201 193 K C -0.379 176.005 176.600 -0.359 0.000 1.049 193 K CA 0.511 56.644 56.287 -0.256 0.000 0.978 193 K CB 0.753 33.163 32.500 -0.149 0.000 0.842 193 K HN 0.298 nan 8.250 nan 0.000 0.474 194 V N 2.784 122.440 119.914 -0.431 0.000 2.311 194 V HA 0.241 4.361 4.120 0.000 0.000 0.275 194 V C -1.180 174.574 176.094 -0.567 0.000 1.022 194 V CA -0.767 61.280 62.300 -0.421 0.000 0.830 194 V CB 0.459 32.150 31.823 -0.220 0.000 1.012 194 V HN 0.090 nan 8.190 nan 0.000 0.452 195 Y N 3.003 122.997 120.300 -0.511 0.000 2.326 195 Y HA 0.726 5.276 4.550 0.000 0.000 0.337 195 Y C 0.511 176.287 175.900 -0.207 0.000 1.023 195 Y CA -0.384 57.497 58.100 -0.365 0.000 1.143 195 Y CB 1.740 39.916 38.460 -0.474 0.000 1.183 195 Y HN 0.700 nan 8.280 nan 0.000 0.485 196 A N 2.031 124.948 122.820 0.160 0.000 2.401 196 A HA 0.691 5.011 4.320 0.000 0.000 0.310 196 A C -1.413 176.254 177.584 0.139 0.000 1.075 196 A CA -0.708 51.399 52.037 0.116 0.000 0.746 196 A CB 1.186 20.197 19.000 0.019 0.000 1.277 196 A HN 0.847 nan 8.150 nan 0.000 0.425 197 c N 1.979 120.540 118.600 -0.065 0.000 2.316 197 c HA 0.616 5.186 4.570 0.000 0.000 0.324 197 c C -0.277 173.634 174.090 -0.299 0.000 1.226 197 c CA -0.428 55.654 56.329 -0.412 0.000 1.450 197 c CB -0.271 41.858 42.510 -0.635 0.000 2.123 197 c HN 0.897 nan 8.230 nan 0.000 0.454 198 E N 4.285 124.317 120.200 -0.279 0.000 2.174 198 E HA 0.524 4.874 4.350 0.000 0.000 0.282 198 E C -1.205 175.266 176.600 -0.215 0.000 0.992 198 E CA -0.189 56.096 56.400 -0.192 0.000 0.803 198 E CB 1.462 31.088 29.700 -0.124 0.000 1.090 198 E HN 0.627 nan 8.360 nan 0.000 0.396 199 V N 4.083 123.890 119.914 -0.179 0.000 2.409 199 V HA 0.261 4.381 4.120 0.000 0.000 0.291 199 V C -0.033 175.996 176.094 -0.108 0.000 1.020 199 V CA -0.635 61.561 62.300 -0.173 0.000 0.848 199 V CB 1.694 33.393 31.823 -0.207 0.000 0.990 199 V HN 0.801 nan 8.190 nan 0.000 0.430 200 T N 1.101 115.607 114.554 -0.081 0.000 2.963 200 T HA 0.602 4.952 4.350 0.000 0.000 0.343 200 T C -0.737 173.979 174.700 0.028 0.000 1.146 200 T CA -0.559 61.521 62.100 -0.034 0.000 1.016 200 T CB 0.445 69.289 68.868 -0.039 0.000 1.046 200 T HN 0.707 nan 8.240 nan 0.000 0.496 201 H N 1.233 120.256 119.070 -0.079 0.000 2.679 201 H HA 0.423 4.979 4.556 0.000 0.000 0.367 201 H C 1.069 176.385 175.328 -0.021 0.000 1.162 201 H CA -0.769 55.250 56.048 -0.049 0.000 1.181 201 H CB 2.395 32.117 29.762 -0.066 0.000 1.693 201 H HN 0.540 nan 8.280 nan 0.000 0.538 202 Q N 2.157 121.581 119.800 -0.626 0.000 2.061 202 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 202 Q C 1.495 177.324 176.000 -0.286 0.000 0.984 202 Q CA 1.866 57.414 55.803 -0.425 0.000 0.846 202 Q CB -0.395 28.080 28.738 -0.437 0.000 0.902 202 Q HN 0.954 nan 8.270 nan 0.000 0.421 203 G N 0.069 108.674 108.800 -0.325 0.000 2.679 203 G HA2 0.031 3.991 3.960 0.000 0.000 0.212 203 G HA3 0.031 3.991 3.960 0.000 0.000 0.212 203 G C 0.404 175.352 174.900 0.080 0.000 1.137 203 G CA -0.134 44.981 45.100 0.024 0.000 0.787 203 G HN 0.180 nan 8.290 nan 0.000 0.534 204 L N 1.603 122.863 121.223 0.061 0.000 2.257 204 L HA 0.188 4.528 4.340 0.000 0.000 0.290 204 L C 1.307 178.176 176.870 -0.001 0.000 1.044 204 L CA -0.543 54.321 54.840 0.040 0.000 0.810 204 L CB 1.634 43.721 42.059 0.046 0.000 1.193 204 L HN 0.093 nan 8.230 nan 0.000 0.425 205 S N 1.523 117.222 115.700 -0.003 0.000 2.351 205 S HA -0.105 4.365 4.470 0.000 0.000 0.220 205 S C 0.718 175.307 174.600 -0.018 0.000 1.035 205 S CA 1.027 59.221 58.200 -0.011 0.000 1.031 205 S CB 0.039 63.234 63.200 -0.008 0.000 0.928 205 S HN 0.654 nan 8.310 nan 0.000 0.433 206 S N 1.460 117.148 115.700 -0.020 0.000 2.513 206 S HA 0.460 4.930 4.470 0.000 0.000 0.299 206 S C -2.891 171.690 174.600 -0.033 0.000 1.087 206 S CA -1.280 56.905 58.200 -0.026 0.000 1.012 206 S CB 1.555 64.740 63.200 -0.025 0.000 1.044 206 S HN 0.012 nan 8.310 nan 0.000 0.485 207 P HA 0.040 nan 4.420 nan 0.000 0.245 207 P C -0.615 176.648 177.300 -0.062 0.000 1.347 207 P CA 0.016 63.087 63.100 -0.049 0.000 1.314 207 P CB -0.442 31.229 31.700 -0.048 0.000 1.679 208 V N 3.616 123.489 119.914 -0.069 0.000 2.584 208 V HA -0.043 4.077 4.120 0.000 0.000 0.303 208 V C 0.964 176.996 176.094 -0.104 0.000 1.035 208 V CA 1.026 63.276 62.300 -0.083 0.000 1.172 208 V CB -0.185 31.583 31.823 -0.091 0.000 0.896 208 V HN 0.397 nan 8.190 nan 0.000 0.486 209 T N 6.619 121.117 114.554 -0.092 0.000 2.792 209 T HA 0.415 4.765 4.350 0.000 0.000 0.280 209 T C -0.271 174.378 174.700 -0.085 0.000 0.990 209 T CA -0.797 61.245 62.100 -0.096 0.000 0.960 209 T CB 1.131 69.954 68.868 -0.076 0.000 0.939 209 T HN 0.454 nan 8.240 nan 0.000 0.439 210 K N 2.550 122.894 120.400 -0.093 0.000 2.244 210 K HA 0.742 5.062 4.320 0.000 0.000 0.260 210 K C -0.241 176.361 176.600 0.004 0.000 0.951 210 K CA -0.557 55.692 56.287 -0.063 0.000 0.826 210 K CB 1.989 34.424 32.500 -0.108 0.000 1.108 210 K HN 0.833 nan 8.250 nan 0.000 0.433 211 S N 1.375 117.109 115.700 0.056 0.000 2.705 211 S HA 0.814 5.284 4.470 0.000 0.000 0.280 211 S C -0.943 173.792 174.600 0.224 0.000 1.174 211 S CA -0.904 57.370 58.200 0.123 0.000 0.823 211 S CB 1.298 64.512 63.200 0.023 0.000 1.162 211 S HN 0.468 nan 8.310 nan 0.000 0.487 212 F N -0.813 119.209 119.950 0.121 0.000 2.626 212 F HA 0.763 5.290 4.527 0.000 0.000 0.311 212 F C -1.508 174.368 175.800 0.127 0.000 1.088 212 F CA -1.045 57.027 58.000 0.119 0.000 0.949 212 F CB 1.233 40.323 39.000 0.148 0.000 1.322 212 F HN 0.552 nan 8.300 nan 0.000 0.461 213 N N 1.612 120.441 118.700 0.214 0.000 2.372 213 N HA 0.289 5.029 4.740 0.000 0.000 0.291 213 N C -1.114 174.561 175.510 0.274 0.000 1.024 213 N CA -0.798 52.305 53.050 0.089 0.000 0.873 213 N CB 2.326 40.846 38.487 0.054 0.000 1.206 213 N HN 0.689 nan 8.380 nan 0.000 0.486 214 R N 0.884 121.502 120.500 0.197 0.000 2.507 214 R HA 0.107 4.447 4.340 0.000 0.000 0.341 214 R C 1.175 177.572 176.300 0.162 0.000 0.960 214 R CA 1.371 57.622 56.100 0.251 0.000 1.032 214 R CB -0.595 29.751 30.300 0.078 0.000 0.933 214 R HN 0.943 nan 8.270 nan 0.000 0.418 215 G N 3.142 112.058 108.800 0.193 0.000 2.579 215 G HA2 -0.312 3.648 3.960 0.000 0.000 0.222 215 G HA3 -0.312 3.648 3.960 0.000 0.000 0.222 215 G C -0.310 174.656 174.900 0.110 0.000 1.201 215 G CA 0.030 45.205 45.100 0.124 0.000 0.710 215 G HN 0.642 nan 8.290 nan 0.000 0.516 216 E N 1.977 122.243 120.200 0.109 0.000 2.493 216 E HA 0.385 4.735 4.350 0.000 0.000 0.255 216 E C 0.885 177.549 176.600 0.106 0.000 0.999 216 E CA 0.347 56.800 56.400 0.089 0.000 0.934 216 E CB 0.276 30.019 29.700 0.072 0.000 0.940 216 E HN 0.893 nan 8.360 nan 0.000 0.473 217 C N 0.000 119.348 119.300 0.080 0.000 2.653 217 C HA 0.000 4.460 4.460 0.000 0.000 0.325 217 C CA 0.000 59.064 59.018 0.076 0.000 1.963 217 C CB 0.000 27.780 27.740 0.067 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568