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 1ygd_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 3.440 124.675 121.223 0.021 0.000 2.380 2 L HA 0.613 4.952 4.340 -0.002 0.000 0.273 2 L C 0.822 177.700 176.870 0.013 0.000 1.138 2 L CA 0.187 55.044 54.840 0.028 0.000 0.832 2 L CB 1.605 43.695 42.059 0.051 0.000 1.124 2 L HN 0.929 nan 8.230 nan 0.000 0.454 3 S N 2.449 118.153 115.700 0.007 0.000 2.690 3 S HA 0.462 4.931 4.470 -0.002 0.000 0.291 3 S C -1.978 172.619 174.600 -0.004 0.000 1.138 3 S CA -1.405 56.795 58.200 0.000 0.000 1.013 3 S CB 1.802 65.001 63.200 -0.003 0.000 1.053 3 S HN 0.353 nan 8.310 nan 0.000 0.539 4 P HA -0.095 nan 4.420 nan 0.000 0.217 4 P C 1.433 178.725 177.300 -0.013 0.000 1.151 4 P CA 2.107 65.201 63.100 -0.009 0.000 0.849 4 P CB -0.199 31.497 31.700 -0.007 0.000 0.787 5 A N -0.422 122.391 122.820 -0.012 0.000 1.872 5 A HA -0.184 4.134 4.320 -0.002 0.000 0.214 5 A C 2.052 179.625 177.584 -0.018 0.000 1.187 5 A CA 1.818 53.846 52.037 -0.014 0.000 0.614 5 A CB -1.365 17.628 19.000 -0.012 0.000 0.826 5 A HN 0.064 nan 8.150 nan 0.000 0.442 6 D N 0.053 120.444 120.400 -0.015 0.000 2.133 6 D HA -0.162 4.477 4.640 -0.002 0.000 0.195 6 D C 1.933 178.211 176.300 -0.038 0.000 0.997 6 D CA 1.539 55.530 54.000 -0.015 0.000 0.840 6 D CB -0.224 40.578 40.800 0.003 0.000 0.947 6 D HN 0.509 nan 8.370 nan 0.000 0.452 7 K N -0.103 120.273 120.400 -0.040 0.000 2.002 7 K HA -0.079 4.239 4.320 -0.002 0.000 0.209 7 K C 2.231 178.787 176.600 -0.073 0.000 1.048 7 K CA 1.417 57.662 56.287 -0.069 0.000 0.930 7 K CB -0.304 32.168 32.500 -0.046 0.000 0.714 7 K HN 0.070 nan 8.250 nan 0.000 0.438 8 T N 1.330 115.858 114.554 -0.044 0.000 2.665 8 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 8 T C 1.567 176.247 174.700 -0.034 0.000 1.035 8 T CA 1.808 63.888 62.100 -0.034 0.000 1.151 8 T CB -0.523 68.332 68.868 -0.022 0.000 0.862 8 T HN 0.344 nan 8.240 nan 0.000 0.438 9 N N 0.328 119.007 118.700 -0.034 0.000 2.104 9 N HA -0.111 4.628 4.740 -0.002 0.000 0.190 9 N C 1.869 177.360 175.510 -0.030 0.000 1.024 9 N CA 1.093 54.128 53.050 -0.025 0.000 0.853 9 N CB -0.248 38.224 38.487 -0.025 0.000 1.008 9 N HN 0.151 nan 8.380 nan 0.000 0.424 10 V N 1.454 121.313 119.914 -0.091 0.000 2.307 10 V HA -0.206 3.913 4.120 -0.002 0.000 0.245 10 V C 2.026 178.069 176.094 -0.085 0.000 1.045 10 V CA 1.594 63.792 62.300 -0.170 0.000 1.024 10 V CB -0.375 31.143 31.823 -0.508 0.000 0.651 10 V HN 0.259 nan 8.190 nan 0.000 0.449 11 K N 0.350 120.698 120.400 -0.086 0.000 2.057 11 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 11 K C 2.305 178.934 176.600 0.048 0.000 1.049 11 K CA 1.553 57.833 56.287 -0.011 0.000 0.931 11 K CB -0.437 32.041 32.500 -0.036 0.000 0.714 11 K HN 0.474 nan 8.250 nan 0.000 0.440 12 A N 1.461 124.296 122.820 0.026 0.000 1.873 12 A HA -0.091 4.228 4.320 -0.002 0.000 0.215 12 A C 2.385 180.004 177.584 0.059 0.000 1.186 12 A CA 1.788 53.844 52.037 0.033 0.000 0.616 12 A CB -0.768 18.242 19.000 0.017 0.000 0.823 12 A HN 0.325 nan 8.150 nan 0.000 0.442 13 A N -1.413 121.456 122.820 0.082 0.000 1.858 13 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 13 A C 2.184 179.865 177.584 0.161 0.000 1.190 13 A CA 1.383 53.495 52.037 0.124 0.000 0.617 13 A CB -0.996 18.096 19.000 0.154 0.000 0.827 13 A HN 0.816 nan 8.150 nan 0.000 0.443 14 W N 0.607 121.899 121.300 -0.013 0.000 2.358 14 W HA -0.157 4.502 4.660 -0.001 0.000 0.303 14 W C 2.236 178.752 176.519 -0.005 0.000 1.208 14 W CA 1.562 58.905 57.345 -0.005 0.000 1.274 14 W CB -0.509 28.917 29.460 -0.056 0.000 1.138 14 W HN 0.416 nan 8.180 nan 0.000 0.515 15 G N 0.970 109.830 108.800 0.100 0.000 2.505 15 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.220 15 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.220 15 G C 1.564 176.415 174.900 -0.081 0.000 1.145 15 G CA 1.058 46.159 45.100 0.002 0.000 0.761 15 G HN 0.065 nan 8.290 nan 0.000 0.571 16 K N 0.172 120.540 120.400 -0.053 0.000 2.211 16 K HA 0.053 4.372 4.320 -0.002 0.000 0.203 16 K C 2.605 179.140 176.600 -0.108 0.000 1.050 16 K CA 0.398 56.655 56.287 -0.051 0.000 0.945 16 K CB -0.637 31.870 32.500 0.011 0.000 0.732 16 K HN 0.304 nan 8.250 nan 0.000 0.451 17 V N 0.448 120.222 119.914 -0.234 0.000 2.343 17 V HA -0.186 3.932 4.120 -0.002 0.000 0.247 17 V C 1.817 177.643 176.094 -0.446 0.000 1.051 17 V CA 1.667 63.737 62.300 -0.383 0.000 1.036 17 V CB -1.035 30.298 31.823 -0.818 0.000 0.654 17 V HN 0.588 nan 8.190 nan 0.000 0.451 18 G N 0.340 108.893 108.800 -0.412 0.000 2.672 18 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.324 18 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.324 18 G C 1.085 175.781 174.900 -0.339 0.000 1.286 18 G CA 0.838 45.752 45.100 -0.311 0.000 1.004 18 G HN 1.222 nan 8.290 nan 0.000 0.548 19 A N -0.975 121.636 122.820 -0.350 0.000 2.255 19 A HA 0.277 4.596 4.320 -0.002 0.000 0.206 19 A C 1.691 179.068 177.584 -0.346 0.000 1.193 19 A CA 1.808 53.658 52.037 -0.312 0.000 0.794 19 A CB -0.404 18.430 19.000 -0.277 0.000 0.794 19 A HN 0.665 nan 8.150 nan 0.000 0.481 20 H N -1.168 117.639 119.070 -0.438 0.000 2.592 20 H HA 0.323 4.877 4.556 -0.002 0.000 0.265 20 H C 2.300 177.132 175.328 -0.826 0.000 0.955 20 H CA 0.323 55.976 56.048 -0.659 0.000 1.175 20 H CB -0.247 28.919 29.762 -0.994 0.000 1.433 20 H HN 0.495 nan 8.280 nan 0.000 0.537 21 A N 0.992 123.492 122.820 -0.532 0.000 1.882 21 A HA -0.279 4.040 4.320 -0.002 0.000 0.220 21 A C 2.773 180.287 177.584 -0.118 0.000 1.253 21 A CA 2.398 54.226 52.037 -0.350 0.000 0.664 21 A CB -1.384 17.529 19.000 -0.145 0.000 0.838 21 A HN 0.476 nan 8.150 nan 0.000 0.460 22 G N -1.067 107.697 108.800 -0.060 0.000 2.529 22 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.219 22 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.219 22 G C 1.474 176.385 174.900 0.020 0.000 1.177 22 G CA 1.372 46.477 45.100 0.007 0.000 0.773 22 G HN 0.738 nan 8.290 nan 0.000 0.573 23 E N -0.874 119.319 120.200 -0.011 0.000 2.130 23 E HA -0.192 4.157 4.350 -0.002 0.000 0.196 23 E C 2.207 178.903 176.600 0.161 0.000 0.998 23 E CA 1.044 57.471 56.400 0.046 0.000 0.806 23 E CB -0.153 29.557 29.700 0.017 0.000 0.738 23 E HN 0.547 nan 8.360 nan 0.000 0.459 24 Y N -0.342 119.898 120.300 -0.101 0.000 2.243 24 Y HA 0.080 4.628 4.550 -0.002 0.000 0.293 24 Y C 2.483 178.337 175.900 -0.076 0.000 1.124 24 Y CA 0.941 58.942 58.100 -0.165 0.000 1.159 24 Y CB -1.203 37.130 38.460 -0.212 0.000 1.008 24 Y HN 0.141 nan 8.280 nan 0.000 0.527 25 G N -0.000 108.896 108.800 0.161 0.000 2.469 25 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.219 25 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.219 25 G C 1.968 176.906 174.900 0.064 0.000 1.150 25 G CA 1.482 46.650 45.100 0.113 0.000 0.763 25 G HN 0.453 nan 8.290 nan 0.000 0.561 26 A N 0.643 123.503 122.820 0.066 0.000 1.858 26 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 26 A C 2.174 179.775 177.584 0.029 0.000 1.190 26 A CA 2.059 54.130 52.037 0.056 0.000 0.617 26 A CB -0.584 18.450 19.000 0.056 0.000 0.827 26 A HN 0.482 nan 8.150 nan 0.000 0.443 27 E N -0.115 120.101 120.200 0.027 0.000 2.058 27 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 27 E C 2.164 178.738 176.600 -0.043 0.000 0.997 27 E CA 1.189 57.590 56.400 0.001 0.000 0.801 27 E CB -0.301 29.383 29.700 -0.027 0.000 0.746 27 E HN 0.525 nan 8.360 nan 0.000 0.450 28 A N 1.254 124.044 122.820 -0.050 0.000 1.873 28 A HA -0.228 4.091 4.320 -0.002 0.000 0.218 28 A C 2.255 179.769 177.584 -0.116 0.000 1.193 28 A CA 1.725 53.724 52.037 -0.063 0.000 0.629 28 A CB -0.950 18.041 19.000 -0.016 0.000 0.826 28 A HN 0.349 nan 8.150 nan 0.000 0.447 29 L N -1.038 120.098 121.223 -0.145 0.000 2.042 29 L HA -0.234 4.104 4.340 -0.002 0.000 0.210 29 L C 2.751 179.314 176.870 -0.512 0.000 1.076 29 L CA 1.970 56.584 54.840 -0.376 0.000 0.749 29 L CB -0.498 41.414 42.059 -0.245 0.000 0.893 29 L HN 0.593 nan 8.230 nan 0.000 0.432 30 E N 0.208 120.312 120.200 -0.160 0.000 2.106 30 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 30 E C 2.339 178.923 176.600 -0.028 0.000 0.984 30 E CA 0.789 57.195 56.400 0.010 0.000 0.806 30 E CB 0.154 29.924 29.700 0.116 0.000 0.750 30 E HN 0.404 nan 8.360 nan 0.000 0.458 31 R N -0.020 120.436 120.500 -0.073 0.000 2.120 31 R HA -0.104 4.234 4.340 -0.002 0.000 0.234 31 R C 2.450 178.688 176.300 -0.103 0.000 1.123 31 R CA 1.433 57.486 56.100 -0.079 0.000 0.975 31 R CB -0.247 30.006 30.300 -0.078 0.000 0.866 31 R HN 0.289 nan 8.270 nan 0.000 0.446 32 M N 0.038 119.553 119.600 -0.143 0.000 2.077 32 M HA -0.150 4.329 4.480 -0.002 0.000 0.261 32 M C 1.388 177.672 176.300 -0.027 0.000 1.070 32 M CA 1.766 57.016 55.300 -0.084 0.000 1.125 32 M CB -0.041 32.434 32.600 -0.208 0.000 1.339 32 M HN -0.005 nan 8.290 nan 0.000 0.409 33 F N 0.731 120.691 119.950 0.017 0.000 2.154 33 F HA -0.222 4.304 4.527 -0.002 0.000 0.301 33 F C 2.105 177.902 175.800 -0.004 0.000 1.087 33 F CA 1.290 59.296 58.000 0.010 0.000 1.274 33 F CB -1.180 37.806 39.000 -0.023 0.000 1.009 33 F HN 0.180 nan 8.300 nan 0.000 0.485 34 L N -1.210 120.085 121.223 0.120 0.000 2.023 34 L HA -0.162 4.177 4.340 -0.002 0.000 0.205 34 L C 2.431 179.245 176.870 -0.094 0.000 1.073 34 L CA 1.408 56.260 54.840 0.019 0.000 0.745 34 L CB -0.817 41.236 42.059 -0.011 0.000 0.900 34 L HN 0.005 nan 8.230 nan 0.000 0.435 35 S N -0.598 114.941 115.700 -0.268 0.000 2.406 35 S HA -0.012 4.456 4.470 -0.002 0.000 0.228 35 S C 0.271 174.463 174.600 -0.679 0.000 1.020 35 S CA 0.884 58.726 58.200 -0.596 0.000 0.965 35 S CB -0.050 62.556 63.200 -0.991 0.000 0.798 35 S HN 0.178 nan 8.310 nan 0.000 0.488 36 F N 0.734 120.726 119.950 0.071 0.000 2.550 36 F HA 0.417 4.943 4.527 -0.002 0.000 0.348 36 F C -2.294 173.575 175.800 0.115 0.000 1.219 36 F CA -2.887 55.159 58.000 0.075 0.000 1.203 36 F CB 0.749 39.787 39.000 0.063 0.000 1.436 36 F HN -0.093 nan 8.300 nan 0.000 0.541 37 P HA -0.228 nan 4.420 nan 0.000 0.217 37 P C 1.955 179.373 177.300 0.196 0.000 1.151 37 P CA 2.212 65.417 63.100 0.176 0.000 0.849 37 P CB -0.092 31.674 31.700 0.110 0.000 0.787 38 T N -3.091 111.581 114.554 0.196 0.000 2.778 38 T HA -0.207 4.142 4.350 -0.002 0.000 0.269 38 T C 1.651 176.494 174.700 0.240 0.000 1.050 38 T CA 2.206 64.409 62.100 0.172 0.000 1.137 38 T CB -1.997 66.960 68.868 0.149 0.000 0.860 38 T HN 0.256 nan 8.240 nan 0.000 0.468 39 T N -0.037 114.715 114.554 0.329 0.000 3.025 39 T HA 0.005 4.354 4.350 -0.002 0.000 0.270 39 T C 1.717 176.758 174.700 0.569 0.000 1.126 39 T CA 0.814 63.190 62.100 0.459 0.000 1.105 39 T CB -0.474 68.634 68.868 0.401 0.000 0.884 39 T HN 0.517 nan 8.240 nan 0.000 0.522 40 K N 1.330 121.957 120.400 0.378 0.000 2.217 40 K HA -0.046 4.273 4.320 -0.002 0.000 0.202 40 K C 2.670 179.385 176.600 0.192 0.000 1.051 40 K CA 1.504 57.936 56.287 0.241 0.000 0.952 40 K CB -0.551 31.978 32.500 0.049 0.000 0.736 40 K HN 0.668 nan 8.250 nan 0.000 0.453 41 T N -1.296 113.306 114.554 0.080 0.000 2.969 41 T HA -0.183 4.165 4.350 -0.002 0.000 0.271 41 T C 1.457 176.007 174.700 -0.249 0.000 1.127 41 T CA 1.056 63.083 62.100 -0.123 0.000 1.102 41 T CB -0.365 68.356 68.868 -0.246 0.000 0.855 41 T HN 0.196 nan 8.240 nan 0.000 0.536 42 Y N -0.213 120.127 120.300 0.066 0.000 2.500 42 Y HA 0.412 4.961 4.550 -0.002 0.000 0.270 42 Y C 0.599 176.211 175.900 -0.479 0.000 1.134 42 Y CA -0.712 57.279 58.100 -0.183 0.000 1.293 42 Y CB 0.234 38.566 38.460 -0.213 0.000 1.063 42 Y HN 0.260 nan 8.280 nan 0.000 0.534 43 F N 0.199 120.122 119.950 -0.045 0.000 2.761 43 F HA 0.351 4.877 4.527 -0.002 0.000 0.367 43 F C -1.784 173.935 175.800 -0.134 0.000 1.386 43 F CA -2.341 55.500 58.000 -0.264 0.000 1.177 43 F CB 0.405 39.130 39.000 -0.457 0.000 1.092 43 F HN -0.108 nan 8.300 nan 0.000 0.517 44 P HA -0.182 nan 4.420 nan 0.000 0.223 44 P C 1.263 178.664 177.300 0.167 0.000 1.151 44 P CA 1.587 64.748 63.100 0.101 0.000 0.787 44 P CB -0.136 31.599 31.700 0.058 0.000 0.788 45 H N -2.915 116.190 119.070 0.059 0.000 2.548 45 H HA 0.154 4.709 4.556 -0.002 0.000 0.265 45 H C 0.228 175.744 175.328 0.313 0.000 0.969 45 H CA -0.516 55.614 56.048 0.135 0.000 1.155 45 H CB -0.866 28.960 29.762 0.106 0.000 1.394 45 H HN -0.013 nan 8.280 nan 0.000 0.570 46 F N 2.496 122.265 119.950 -0.301 0.000 2.375 46 F HA 0.190 4.716 4.527 -0.002 0.000 0.333 46 F C 0.515 176.231 175.800 -0.140 0.000 1.104 46 F CA -1.506 56.348 58.000 -0.244 0.000 1.149 46 F CB 1.085 39.964 39.000 -0.201 0.000 1.190 46 F HN 0.045 nan 8.300 nan 0.000 0.533 47 D N 3.436 123.811 120.400 -0.041 0.000 2.339 47 D HA 0.173 4.812 4.640 -0.002 0.000 0.241 47 D C 0.185 176.442 176.300 -0.071 0.000 1.183 47 D CA 0.061 54.028 54.000 -0.056 0.000 0.859 47 D CB 0.366 41.118 40.800 -0.080 0.000 1.067 47 D HN 0.475 nan 8.370 nan 0.000 0.484 48 L N 2.794 123.974 121.223 -0.073 0.000 2.685 48 L HA 0.127 4.466 4.340 -0.002 0.000 0.233 48 L C 0.769 177.625 176.870 -0.024 0.000 1.173 48 L CA -0.358 54.419 54.840 -0.106 0.000 0.961 48 L CB -0.534 41.372 42.059 -0.255 0.000 1.217 48 L HN 0.309 nan 8.230 nan 0.000 0.478 49 S N -1.913 113.781 115.700 -0.010 0.000 2.576 49 S HA 0.063 4.531 4.470 -0.002 0.000 0.276 49 S C 0.031 174.665 174.600 0.057 0.000 1.339 49 S CA -0.563 57.654 58.200 0.028 0.000 1.039 49 S CB 0.673 63.881 63.200 0.013 0.000 0.902 49 S HN 0.325 nan 8.310 nan 0.000 0.516 50 H N 1.210 120.286 119.070 0.009 0.000 3.145 50 H HA 0.362 4.916 4.556 -0.002 0.000 0.288 50 H C 1.464 176.798 175.328 0.009 0.000 0.969 50 H CA 1.442 57.500 56.048 0.016 0.000 1.444 50 H CB -0.563 29.206 29.762 0.012 0.000 1.500 50 H HN 1.185 nan 8.280 nan 0.000 0.552 51 G N 3.218 111.721 108.800 -0.495 0.000 2.144 51 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.218 51 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.218 51 G C 0.371 175.165 174.900 -0.178 0.000 0.988 51 G CA 0.206 45.063 45.100 -0.404 0.000 0.659 51 G HN 0.943 nan 8.290 nan 0.000 0.522 52 S N 0.174 115.801 115.700 -0.121 0.000 2.549 52 S HA 0.571 5.040 4.470 -0.002 0.000 0.286 52 S C 1.909 176.448 174.600 -0.100 0.000 1.314 52 S CA 0.720 58.861 58.200 -0.097 0.000 1.062 52 S CB 1.150 64.294 63.200 -0.092 0.000 0.865 52 S HN 1.702 nan 8.310 nan 0.000 0.498 53 A N 4.360 127.119 122.820 -0.102 0.000 1.972 53 A HA -0.097 4.222 4.320 -0.002 0.000 0.219 53 A C 2.185 179.693 177.584 -0.127 0.000 1.169 53 A CA 1.488 53.470 52.037 -0.092 0.000 0.635 53 A CB -0.619 18.337 19.000 -0.075 0.000 0.810 53 A HN 0.963 nan 8.150 nan 0.000 0.446 54 Q N -0.454 119.205 119.800 -0.234 0.000 2.172 54 Q HA -0.078 4.261 4.340 -0.002 0.000 0.200 54 Q C 2.054 177.857 176.000 -0.328 0.000 0.964 54 Q CA 1.485 57.028 55.803 -0.433 0.000 0.855 54 Q CB -0.263 27.934 28.738 -0.903 0.000 0.918 54 Q HN 0.547 nan 8.270 nan 0.000 0.444 55 V N 1.075 120.888 119.914 -0.169 0.000 2.379 55 V HA -0.181 3.938 4.120 -0.002 0.000 0.245 55 V C 2.121 178.264 176.094 0.081 0.000 1.044 55 V CA 1.304 63.634 62.300 0.050 0.000 1.036 55 V CB -0.394 31.486 31.823 0.096 0.000 0.664 55 V HN 0.191 nan 8.190 nan 0.000 0.453 56 K N 0.922 121.332 120.400 0.016 0.000 2.057 56 K HA -0.076 4.243 4.320 -0.002 0.000 0.207 56 K C 2.263 178.893 176.600 0.050 0.000 1.049 56 K CA 1.545 57.847 56.287 0.025 0.000 0.931 56 K CB -1.011 31.484 32.500 -0.008 0.000 0.714 56 K HN 0.520 nan 8.250 nan 0.000 0.440 57 G N 0.300 109.124 108.800 0.040 0.000 2.453 57 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.215 57 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.215 57 G C 1.564 176.555 174.900 0.153 0.000 1.201 57 G CA 1.325 46.467 45.100 0.069 0.000 0.784 57 G HN 0.402 nan 8.290 nan 0.000 0.545 58 H N 0.891 120.034 119.070 0.121 0.000 2.387 58 H HA 0.017 4.572 4.556 -0.002 0.000 0.299 58 H C 2.652 178.091 175.328 0.185 0.000 1.090 58 H CA 1.761 57.951 56.048 0.236 0.000 1.332 58 H CB -0.606 29.425 29.762 0.449 0.000 1.386 58 H HN 0.258 nan 8.280 nan 0.000 0.516 59 G N 0.702 109.594 108.800 0.153 0.000 2.553 59 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.218 59 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.218 59 G C 1.731 176.655 174.900 0.040 0.000 1.195 59 G CA 1.049 46.193 45.100 0.073 0.000 0.779 59 G HN 0.456 nan 8.290 nan 0.000 0.577 60 K N 0.479 120.910 120.400 0.052 0.000 2.020 60 K HA -0.173 4.145 4.320 -0.002 0.000 0.212 60 K C 2.581 179.207 176.600 0.044 0.000 1.050 60 K CA 1.764 58.081 56.287 0.050 0.000 0.929 60 K CB -0.245 32.284 32.500 0.048 0.000 0.714 60 K HN 0.249 nan 8.250 nan 0.000 0.443 61 K N 0.094 120.509 120.400 0.025 0.000 2.074 61 K HA -0.164 4.155 4.320 -0.002 0.000 0.209 61 K C 2.025 178.613 176.600 -0.020 0.000 1.048 61 K CA 1.783 58.078 56.287 0.012 0.000 0.926 61 K CB -0.138 32.379 32.500 0.027 0.000 0.713 61 K HN 0.030 nan 8.250 nan 0.000 0.444 62 V N 0.997 120.850 119.914 -0.101 0.000 2.358 62 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 62 V C 2.291 178.427 176.094 0.069 0.000 1.047 62 V CA 1.998 64.272 62.300 -0.044 0.000 1.035 62 V CB -0.630 31.154 31.823 -0.065 0.000 0.658 62 V HN 0.378 nan 8.190 nan 0.000 0.452 63 A N -0.318 122.573 122.820 0.118 0.000 1.972 63 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 63 A C 1.957 179.682 177.584 0.235 0.000 1.169 63 A CA 1.921 54.106 52.037 0.247 0.000 0.635 63 A CB -0.519 18.616 19.000 0.225 0.000 0.810 63 A HN 0.525 nan 8.150 nan 0.000 0.446 64 D N -0.066 120.420 120.400 0.142 0.000 2.149 64 D HA 0.030 4.669 4.640 -0.002 0.000 0.201 64 D C 2.242 178.604 176.300 0.104 0.000 0.972 64 D CA 1.326 55.401 54.000 0.126 0.000 0.835 64 D CB -0.327 40.529 40.800 0.092 0.000 0.966 64 D HN 0.396 nan 8.370 nan 0.000 0.476 65 A N 0.629 123.498 122.820 0.081 0.000 1.902 65 A HA -0.114 4.204 4.320 -0.002 0.000 0.217 65 A C 2.341 179.942 177.584 0.028 0.000 1.181 65 A CA 0.845 52.917 52.037 0.058 0.000 0.623 65 A CB -0.726 18.305 19.000 0.052 0.000 0.818 65 A HN 0.199 nan 8.150 nan 0.000 0.443 66 L N -0.964 120.265 121.223 0.010 0.000 2.017 66 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 66 L C 2.833 179.590 176.870 -0.189 0.000 1.073 66 L CA 1.908 56.684 54.840 -0.107 0.000 0.745 66 L CB -0.987 40.963 42.059 -0.181 0.000 0.894 66 L HN 0.358 nan 8.230 nan 0.000 0.432 67 T N -0.464 114.066 114.554 -0.040 0.000 2.699 67 T HA -0.246 4.103 4.350 -0.002 0.000 0.268 67 T C 1.649 176.349 174.700 -0.000 0.000 1.036 67 T CA 2.038 64.164 62.100 0.044 0.000 1.147 67 T CB -0.310 68.743 68.868 0.309 0.000 0.862 67 T HN 0.291 nan 8.240 nan 0.000 0.446 68 N N 0.729 119.457 118.700 0.046 0.000 2.223 68 N HA -0.005 4.734 4.740 -0.002 0.000 0.185 68 N C 1.811 177.378 175.510 0.094 0.000 1.016 68 N CA 1.205 54.305 53.050 0.083 0.000 0.863 68 N CB -0.296 38.260 38.487 0.115 0.000 0.983 68 N HN 0.376 nan 8.380 nan 0.000 0.429 69 A N -0.375 122.481 122.820 0.060 0.000 1.930 69 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 69 A C 2.243 179.885 177.584 0.097 0.000 1.175 69 A CA 1.204 53.304 52.037 0.105 0.000 0.627 69 A CB -0.605 18.448 19.000 0.089 0.000 0.815 69 A HN 0.166 nan 8.150 nan 0.000 0.443 70 V N -0.150 119.739 119.914 -0.041 0.000 2.515 70 V HA -0.193 3.926 4.120 -0.002 0.000 0.250 70 V C 2.961 178.978 176.094 -0.129 0.000 1.058 70 V CA 1.639 63.824 62.300 -0.190 0.000 1.064 70 V CB -1.128 30.461 31.823 -0.391 0.000 0.675 70 V HN 0.586 nan 8.190 nan 0.000 0.461 71 A N -1.114 121.629 122.820 -0.128 0.000 1.972 71 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 71 A C 1.623 178.956 177.584 -0.418 0.000 1.169 71 A CA 1.345 53.224 52.037 -0.264 0.000 0.635 71 A CB -0.404 18.410 19.000 -0.310 0.000 0.810 71 A HN 0.683 nan 8.150 nan 0.000 0.446 72 H N -1.272 117.800 119.070 0.003 0.000 2.528 72 H HA 0.210 4.765 4.556 -0.003 0.000 0.256 72 H C 1.170 176.506 175.328 0.015 0.000 1.204 72 H CA 0.072 56.124 56.048 0.008 0.000 0.955 72 H CB 0.273 30.041 29.762 0.010 0.000 1.817 72 H HN 0.205 nan 8.280 nan 0.000 0.579 73 V N 0.754 120.708 119.914 0.067 0.000 2.660 73 V HA -0.210 3.909 4.120 -0.002 0.000 0.257 73 V C 1.124 177.258 176.094 0.067 0.000 1.088 73 V CA 2.032 64.374 62.300 0.069 0.000 1.106 73 V CB 0.057 31.880 31.823 0.000 0.000 0.686 73 V HN 0.448 nan 8.190 nan 0.000 0.481 74 D N -0.648 119.790 120.400 0.062 0.000 2.339 74 D HA 0.059 4.698 4.640 -0.002 0.000 0.217 74 D C 0.454 176.784 176.300 0.050 0.000 1.050 74 D CA 0.589 54.618 54.000 0.048 0.000 0.856 74 D CB 0.454 41.277 40.800 0.038 0.000 0.922 74 D HN 0.571 nan 8.370 nan 0.000 0.518 75 D N -0.234 120.206 120.400 0.067 0.000 3.118 75 D HA 0.135 4.774 4.640 -0.002 0.000 0.352 75 D C 1.381 177.697 176.300 0.026 0.000 1.498 75 D CA -0.095 53.927 54.000 0.036 0.000 0.759 75 D CB 0.069 40.884 40.800 0.025 0.000 1.251 75 D HN -0.203 nan 8.370 nan 0.000 0.504 76 M N 0.052 119.673 119.600 0.035 0.000 2.108 76 M HA -0.038 4.441 4.480 -0.002 0.000 0.261 76 M C -0.821 175.469 176.300 -0.017 0.000 1.066 76 M CA 1.781 57.093 55.300 0.020 0.000 1.107 76 M CB -1.058 31.550 32.600 0.014 0.000 1.356 76 M HN 0.112 nan 8.290 nan 0.000 0.406 77 P HA -0.148 nan 4.420 nan 0.000 0.216 77 P C 0.667 177.947 177.300 -0.034 0.000 1.153 77 P CA 1.325 64.404 63.100 -0.035 0.000 0.858 77 P CB -0.237 31.445 31.700 -0.031 0.000 0.789 78 N N -1.240 117.439 118.700 -0.036 0.000 2.415 78 N HA 0.045 4.784 4.740 -0.002 0.000 0.176 78 N C 1.597 177.069 175.510 -0.065 0.000 1.042 78 N CA 0.876 53.899 53.050 -0.045 0.000 0.902 78 N CB -0.419 38.038 38.487 -0.050 0.000 0.986 78 N HN 0.075 nan 8.380 nan 0.000 0.447 79 A N 0.996 123.776 122.820 -0.068 0.000 1.929 79 A HA 0.064 4.383 4.320 -0.002 0.000 0.216 79 A C 1.989 179.553 177.584 -0.033 0.000 1.176 79 A CA 0.794 52.780 52.037 -0.086 0.000 0.628 79 A CB -0.318 18.663 19.000 -0.031 0.000 0.816 79 A HN 0.175 nan 8.150 nan 0.000 0.444 80 L N -1.000 120.210 121.223 -0.021 0.000 2.640 80 L HA 0.082 4.421 4.340 -0.002 0.000 0.230 80 L C 2.278 179.144 176.870 -0.006 0.000 1.123 80 L CA 0.400 55.234 54.840 -0.010 0.000 0.900 80 L CB -0.046 41.995 42.059 -0.029 0.000 1.146 80 L HN 0.404 nan 8.230 nan 0.000 0.484 81 S N 1.119 116.810 115.700 -0.015 0.000 2.406 81 S HA -0.385 4.084 4.470 -0.002 0.000 0.242 81 S C 2.200 176.805 174.600 0.009 0.000 1.079 81 S CA 2.154 60.349 58.200 -0.009 0.000 1.133 81 S CB -0.020 63.173 63.200 -0.012 0.000 1.005 81 S HN 0.571 nan 8.310 nan 0.000 0.443 82 A N 1.142 123.974 122.820 0.019 0.000 1.859 82 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 82 A C 2.257 179.880 177.584 0.065 0.000 1.198 82 A CA 1.826 53.886 52.037 0.039 0.000 0.629 82 A CB -0.989 18.035 19.000 0.041 0.000 0.830 82 A HN 0.579 nan 8.150 nan 0.000 0.446 83 L N -0.769 120.505 121.223 0.084 0.000 2.079 83 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 83 L C 2.944 179.930 176.870 0.193 0.000 1.081 83 L CA 1.552 56.490 54.840 0.163 0.000 0.752 83 L CB -0.505 41.630 42.059 0.127 0.000 0.896 83 L HN 0.528 nan 8.230 nan 0.000 0.433 84 S N -0.185 115.556 115.700 0.069 0.000 2.348 84 S HA -0.215 4.253 4.470 -0.002 0.000 0.221 84 S C 1.587 176.193 174.600 0.010 0.000 1.033 84 S CA 1.711 59.928 58.200 0.029 0.000 1.010 84 S CB -0.157 63.028 63.200 -0.026 0.000 0.891 84 S HN 0.409 nan 8.310 nan 0.000 0.442 85 D N 1.271 121.659 120.400 -0.020 0.000 2.133 85 D HA -0.100 4.539 4.640 -0.002 0.000 0.195 85 D C 1.969 178.235 176.300 -0.056 0.000 0.997 85 D CA 0.763 54.715 54.000 -0.081 0.000 0.840 85 D CB -0.583 40.228 40.800 0.018 0.000 0.947 85 D HN 0.320 nan 8.370 nan 0.000 0.452 86 L N 0.141 121.384 121.223 0.034 0.000 1.989 86 L HA -0.257 4.082 4.340 -0.002 0.000 0.211 86 L C 2.237 179.077 176.870 -0.050 0.000 1.071 86 L CA 1.731 56.573 54.840 0.003 0.000 0.749 86 L CB -0.284 41.785 42.059 0.017 0.000 0.890 86 L HN 0.161 nan 8.230 nan 0.000 0.431 87 H N -1.121 117.958 119.070 0.014 0.000 2.457 87 H HA -0.027 4.528 4.556 -0.002 0.000 0.294 87 H C 1.970 177.229 175.328 -0.114 0.000 1.064 87 H CA 1.167 57.258 56.048 0.072 0.000 1.330 87 H CB 0.018 29.945 29.762 0.275 0.000 1.395 87 H HN 0.442 nan 8.280 nan 0.000 0.541 88 A N -0.720 121.971 122.820 -0.214 0.000 2.030 88 A HA -0.010 4.309 4.320 -0.002 0.000 0.215 88 A C 1.367 178.635 177.584 -0.527 0.000 1.164 88 A CA 0.897 52.493 52.037 -0.734 0.000 0.697 88 A CB -0.065 18.540 19.000 -0.658 0.000 0.827 88 A HN 0.513 nan 8.150 nan 0.000 0.457 89 H N -2.294 116.667 119.070 -0.183 0.000 2.788 89 H HA 0.230 4.785 4.556 -0.002 0.000 0.262 89 H C 1.959 177.224 175.328 -0.106 0.000 0.968 89 H CA 0.727 56.694 56.048 -0.134 0.000 1.218 89 H CB 0.615 30.326 29.762 -0.085 0.000 1.443 89 H HN 0.322 nan 8.280 nan 0.000 0.478 90 K N 0.903 121.308 120.400 0.008 0.000 2.216 90 K HA 0.088 4.407 4.320 -0.002 0.000 0.207 90 K C 1.725 178.290 176.600 -0.059 0.000 1.041 90 K CA 0.226 56.496 56.287 -0.028 0.000 0.966 90 K CB 0.332 32.808 32.500 -0.039 0.000 0.955 90 K HN 0.084 nan 8.250 nan 0.000 0.468 91 L N 0.870 122.037 121.223 -0.094 0.000 2.027 91 L HA 0.007 4.346 4.340 -0.002 0.000 0.206 91 L C 0.413 177.292 176.870 0.014 0.000 1.074 91 L CA 0.791 55.580 54.840 -0.086 0.000 0.745 91 L CB -0.327 41.610 42.059 -0.205 0.000 0.898 91 L HN 0.249 nan 8.230 nan 0.000 0.433 92 R N -0.134 120.362 120.500 -0.006 0.000 3.152 92 R HA -0.121 4.217 4.340 -0.002 0.000 0.252 92 R C -0.969 175.486 176.300 0.258 0.000 0.930 92 R CA -0.212 55.905 56.100 0.029 0.000 0.642 92 R CB -2.056 28.249 30.300 0.009 0.000 1.205 92 R HN 0.099 nan 8.270 nan 0.000 0.452 93 V N 0.798 120.910 119.914 0.330 0.000 2.498 93 V HA 0.084 4.203 4.120 -0.002 0.000 0.279 93 V C 1.095 177.406 176.094 0.362 0.000 1.048 93 V CA -0.443 61.940 62.300 0.138 0.000 0.967 93 V CB 1.476 33.223 31.823 -0.128 0.000 0.988 93 V HN 0.255 nan 8.190 nan 0.000 0.473 94 D N 5.864 126.416 120.400 0.254 0.000 2.425 94 D HA 0.091 4.730 4.640 -0.002 0.000 0.247 94 D C -1.553 174.840 176.300 0.157 0.000 1.147 94 D CA -1.330 52.799 54.000 0.215 0.000 0.879 94 D CB 2.054 42.974 40.800 0.200 0.000 1.179 94 D HN 0.249 nan 8.370 nan 0.000 0.456 95 P HA -0.207 nan 4.420 nan 0.000 0.217 95 P C 1.577 178.962 177.300 0.141 0.000 1.148 95 P CA 1.130 64.276 63.100 0.077 0.000 0.834 95 P CB 0.022 31.639 31.700 -0.140 0.000 0.783 96 V N -2.425 117.523 119.914 0.055 0.000 2.490 96 V HA -0.278 3.841 4.120 -0.002 0.000 0.250 96 V C 1.707 177.790 176.094 -0.018 0.000 1.061 96 V CA 2.243 64.547 62.300 0.007 0.000 1.064 96 V CB -1.960 29.852 31.823 -0.018 0.000 0.670 96 V HN 0.026 nan 8.190 nan 0.000 0.461 97 N N 0.449 119.131 118.700 -0.030 0.000 2.272 97 N HA -0.060 4.679 4.740 -0.002 0.000 0.185 97 N C 1.463 176.856 175.510 -0.195 0.000 1.014 97 N CA 1.863 54.831 53.050 -0.138 0.000 0.870 97 N CB -0.456 37.892 38.487 -0.233 0.000 0.975 97 N HN 0.594 nan 8.380 nan 0.000 0.433 98 F N 1.247 121.141 119.950 -0.094 0.000 2.146 98 F HA -0.050 4.476 4.527 -0.001 0.000 0.298 98 F C 2.116 177.870 175.800 -0.077 0.000 1.096 98 F CA 0.986 58.930 58.000 -0.093 0.000 1.275 98 F CB -0.108 38.811 39.000 -0.135 0.000 1.008 98 F HN -0.062 nan 8.300 nan 0.000 0.480 99 K N 0.331 120.779 120.400 0.080 0.000 2.057 99 K HA -0.150 4.168 4.320 -0.002 0.000 0.207 99 K C 2.032 178.625 176.600 -0.012 0.000 1.049 99 K CA 1.293 57.590 56.287 0.018 0.000 0.931 99 K CB -0.496 31.986 32.500 -0.030 0.000 0.714 99 K HN 0.298 nan 8.250 nan 0.000 0.440 100 L N 0.596 121.750 121.223 -0.115 0.000 1.989 100 L HA -0.228 4.111 4.340 -0.002 0.000 0.211 100 L C 2.494 179.412 176.870 0.079 0.000 1.071 100 L CA 0.771 55.502 54.840 -0.182 0.000 0.749 100 L CB -0.626 41.215 42.059 -0.364 0.000 0.890 100 L HN 0.173 nan 8.230 nan 0.000 0.431 101 L N -0.221 121.021 121.223 0.031 0.000 2.042 101 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 101 L C 2.651 179.569 176.870 0.081 0.000 1.076 101 L CA 1.811 56.677 54.840 0.043 0.000 0.749 101 L CB -0.727 41.317 42.059 -0.025 0.000 0.893 101 L HN 0.121 nan 8.230 nan 0.000 0.432 102 S N -1.242 114.512 115.700 0.089 0.000 2.365 102 S HA -0.318 4.151 4.470 -0.002 0.000 0.225 102 S C 1.947 176.632 174.600 0.142 0.000 1.039 102 S CA 1.610 59.872 58.200 0.103 0.000 1.033 102 S CB -0.722 62.533 63.200 0.091 0.000 0.887 102 S HN 0.812 nan 8.310 nan 0.000 0.447 103 H N 0.277 119.399 119.070 0.086 0.000 2.352 103 H HA -0.089 4.465 4.556 -0.002 0.000 0.299 103 H C 2.098 177.500 175.328 0.124 0.000 1.097 103 H CA 1.888 58.010 56.048 0.123 0.000 1.311 103 H CB -0.659 29.181 29.762 0.131 0.000 1.377 103 H HN 0.369 nan 8.280 nan 0.000 0.504 104 C N 0.015 119.369 119.300 0.090 0.000 2.435 104 C HA -0.026 4.433 4.460 -0.002 0.000 0.279 104 C C 2.898 177.845 174.990 -0.072 0.000 1.321 104 C CA 0.687 59.699 59.018 -0.011 0.000 1.752 104 C CB -1.078 26.716 27.740 0.090 0.000 1.959 104 C HN 0.594 nan 8.230 nan 0.000 0.500 105 L N 0.059 121.279 121.223 -0.005 0.000 2.046 105 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 105 L C 2.561 179.422 176.870 -0.016 0.000 1.077 105 L CA 1.378 56.232 54.840 0.023 0.000 0.747 105 L CB -0.512 41.615 42.059 0.114 0.000 0.896 105 L HN 0.387 nan 8.230 nan 0.000 0.432 106 L N -1.046 120.171 121.223 -0.010 0.000 2.012 106 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 106 L C 2.532 179.226 176.870 -0.294 0.000 1.073 106 L CA 1.220 56.044 54.840 -0.027 0.000 0.748 106 L CB -0.577 41.544 42.059 0.103 0.000 0.891 106 L HN 0.093 nan 8.230 nan 0.000 0.431 107 V N -0.579 119.138 119.914 -0.329 0.000 2.255 107 V HA -0.330 3.789 4.120 -0.002 0.000 0.247 107 V C 2.549 178.447 176.094 -0.327 0.000 1.051 107 V CA 2.490 64.579 62.300 -0.353 0.000 1.018 107 V CB -0.944 30.700 31.823 -0.298 0.000 0.641 107 V HN 0.488 nan 8.190 nan 0.000 0.445 108 T N 0.603 114.996 114.554 -0.268 0.000 2.699 108 T HA -0.192 4.157 4.350 -0.002 0.000 0.268 108 T C 1.829 176.261 174.700 -0.448 0.000 1.036 108 T CA 1.843 63.751 62.100 -0.320 0.000 1.147 108 T CB -0.350 68.344 68.868 -0.290 0.000 0.862 108 T HN 0.328 nan 8.240 nan 0.000 0.446 109 L N 0.506 121.516 121.223 -0.355 0.000 2.109 109 L HA 0.056 4.395 4.340 -0.002 0.000 0.207 109 L C 2.987 179.635 176.870 -0.370 0.000 1.086 109 L CA 0.955 55.616 54.840 -0.298 0.000 0.760 109 L CB -0.615 41.440 42.059 -0.006 0.000 0.910 109 L HN 0.216 nan 8.230 nan 0.000 0.437 110 A N 0.086 122.486 122.820 -0.699 0.000 2.067 110 A HA -0.001 4.318 4.320 -0.002 0.000 0.219 110 A C 2.381 179.721 177.584 -0.407 0.000 1.158 110 A CA 1.375 52.854 52.037 -0.929 0.000 0.661 110 A CB -0.424 17.713 19.000 -1.438 0.000 0.801 110 A HN 0.375 nan 8.150 nan 0.000 0.452 111 A N -1.894 120.772 122.820 -0.257 0.000 2.169 111 A HA 0.051 4.370 4.320 -0.002 0.000 0.212 111 A C 1.626 179.151 177.584 -0.098 0.000 1.153 111 A CA 0.972 52.934 52.037 -0.125 0.000 0.756 111 A CB -0.481 18.488 19.000 -0.052 0.000 0.813 111 A HN 0.725 nan 8.150 nan 0.000 0.471 112 H N -2.667 116.231 119.070 -0.286 0.000 3.241 112 H HA 0.242 4.797 4.556 -0.002 0.000 0.260 112 H C -0.641 174.634 175.328 -0.089 0.000 1.084 112 H CA -0.232 55.690 56.048 -0.210 0.000 1.203 112 H CB 0.787 30.331 29.762 -0.362 0.000 1.524 112 H HN 0.240 nan 8.280 nan 0.000 0.521 113 L N 2.465 123.710 121.223 0.036 0.000 2.935 113 L HA 0.261 4.600 4.340 -0.002 0.000 0.243 113 L C -1.818 175.100 176.870 0.080 0.000 1.313 113 L CA -2.070 52.818 54.840 0.081 0.000 0.969 113 L CB 0.959 43.097 42.059 0.132 0.000 1.320 113 L HN -0.048 nan 8.230 nan 0.000 0.511 114 P HA -0.226 nan 4.420 nan 0.000 0.213 114 P C 1.607 178.953 177.300 0.075 0.000 1.176 114 P CA 2.017 65.140 63.100 0.039 0.000 0.919 114 P CB 0.379 32.086 31.700 0.010 0.000 0.791 115 A N 0.059 122.915 122.820 0.060 0.000 1.972 115 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 115 A C 1.949 179.576 177.584 0.072 0.000 1.169 115 A CA 1.644 53.715 52.037 0.057 0.000 0.635 115 A CB -0.917 18.107 19.000 0.040 0.000 0.810 115 A HN 0.300 nan 8.150 nan 0.000 0.446 116 E N -1.489 118.769 120.200 0.097 0.000 2.400 116 E HA 0.003 4.352 4.350 -0.002 0.000 0.195 116 E C 0.304 176.979 176.600 0.125 0.000 1.012 116 E CA -0.104 56.355 56.400 0.097 0.000 0.875 116 E CB -0.407 29.352 29.700 0.097 0.000 0.859 116 E HN 0.522 nan 8.360 nan 0.000 0.498 117 F N 4.517 124.474 119.950 0.013 0.000 2.625 117 F HA 0.024 4.551 4.527 -0.001 0.000 0.373 117 F C 0.644 176.456 175.800 0.020 0.000 1.158 117 F CA -0.126 57.875 58.000 0.002 0.000 1.354 117 F CB -0.543 38.427 39.000 -0.051 0.000 1.692 117 F HN -0.182 nan 8.300 nan 0.000 0.634 118 T N -0.062 114.449 114.554 -0.073 0.000 2.828 118 T HA 0.247 4.596 4.350 -0.002 0.000 0.290 118 T C -1.469 173.155 174.700 -0.126 0.000 1.019 118 T CA -1.633 60.434 62.100 -0.054 0.000 1.031 118 T CB 1.436 70.291 68.868 -0.021 0.000 1.001 118 T HN 0.037 nan 8.240 nan 0.000 0.531 119 P HA -0.174 nan 4.420 nan 0.000 0.211 119 P C 1.834 179.091 177.300 -0.071 0.000 1.181 119 P CA 2.189 65.271 63.100 -0.030 0.000 0.929 119 P CB -0.537 31.160 31.700 -0.005 0.000 0.789 120 A N -0.924 121.863 122.820 -0.055 0.000 1.929 120 A HA -0.266 4.052 4.320 -0.002 0.000 0.221 120 A C 2.383 179.925 177.584 -0.071 0.000 1.211 120 A CA 2.742 54.747 52.037 -0.054 0.000 0.657 120 A CB -1.898 17.081 19.000 -0.035 0.000 0.827 120 A HN 0.097 nan 8.150 nan 0.000 0.462 121 V N -0.903 118.949 119.914 -0.104 0.000 2.323 121 V HA -0.267 3.852 4.120 -0.002 0.000 0.244 121 V C 2.379 178.377 176.094 -0.160 0.000 1.041 121 V CA 2.135 64.366 62.300 -0.117 0.000 1.025 121 V CB -1.082 30.663 31.823 -0.129 0.000 0.656 121 V HN 0.848 nan 8.190 nan 0.000 0.451 122 H N 0.236 118.997 119.070 -0.516 0.000 2.394 122 H HA -0.240 4.316 4.556 -0.001 0.000 0.297 122 H C 2.193 177.408 175.328 -0.188 0.000 1.113 122 H CA 1.446 57.132 56.048 -0.603 0.000 1.277 122 H CB 0.171 29.504 29.762 -0.715 0.000 1.370 122 H HN 0.444 nan 8.280 nan 0.000 0.506 123 A N -0.315 122.439 122.820 -0.111 0.000 1.929 123 A HA -0.096 4.223 4.320 -0.002 0.000 0.216 123 A C 2.566 180.135 177.584 -0.025 0.000 1.176 123 A CA 1.411 53.386 52.037 -0.102 0.000 0.628 123 A CB -0.394 18.551 19.000 -0.093 0.000 0.816 123 A HN 0.425 nan 8.150 nan 0.000 0.444 124 S N -0.378 115.316 115.700 -0.010 0.000 2.395 124 S HA 0.037 4.506 4.470 -0.002 0.000 0.225 124 S C 1.813 176.466 174.600 0.088 0.000 1.027 124 S CA 0.903 59.117 58.200 0.024 0.000 0.965 124 S CB -0.325 62.874 63.200 -0.001 0.000 0.812 124 S HN 0.495 nan 8.310 nan 0.000 0.482 125 L N 1.543 122.832 121.223 0.109 0.000 2.056 125 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 125 L C 2.490 179.509 176.870 0.249 0.000 1.078 125 L CA 1.358 56.332 54.840 0.223 0.000 0.749 125 L CB -0.413 41.802 42.059 0.260 0.000 0.901 125 L HN 0.387 nan 8.230 nan 0.000 0.433 126 D N 0.226 120.736 120.400 0.183 0.000 2.144 126 D HA -0.207 4.432 4.640 -0.002 0.000 0.199 126 D C 1.944 178.300 176.300 0.093 0.000 0.984 126 D CA 1.226 55.312 54.000 0.142 0.000 0.834 126 D CB 0.259 41.105 40.800 0.076 0.000 0.955 126 D HN 0.320 nan 8.370 nan 0.000 0.465 127 K N -0.461 119.991 120.400 0.086 0.000 2.103 127 K HA -0.103 4.215 4.320 -0.002 0.000 0.204 127 K C 2.104 178.757 176.600 0.088 0.000 1.052 127 K CA 0.681 57.005 56.287 0.063 0.000 0.945 127 K CB -0.285 32.245 32.500 0.050 0.000 0.722 127 K HN 0.140 nan 8.250 nan 0.000 0.443 128 F N 1.990 121.933 119.950 -0.012 0.000 2.075 128 F HA -0.143 4.382 4.527 -0.003 0.000 0.297 128 F C 1.693 177.470 175.800 -0.037 0.000 1.113 128 F CA 1.324 59.304 58.000 -0.032 0.000 1.218 128 F CB -0.329 38.648 39.000 -0.038 0.000 0.984 128 F HN -0.141 nan 8.300 nan 0.000 0.472 129 L N 0.228 121.326 121.223 -0.209 0.000 2.127 129 L HA -0.205 4.133 4.340 -0.002 0.000 0.211 129 L C 2.790 179.533 176.870 -0.212 0.000 1.089 129 L CA 1.125 55.791 54.840 -0.291 0.000 0.757 129 L CB -1.219 40.813 42.059 -0.046 0.000 0.899 129 L HN 0.319 nan 8.230 nan 0.000 0.434 130 A N -0.805 121.946 122.820 -0.115 0.000 1.972 130 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 130 A C 2.501 179.994 177.584 -0.153 0.000 1.169 130 A CA 1.962 53.939 52.037 -0.101 0.000 0.635 130 A CB -0.419 18.550 19.000 -0.052 0.000 0.810 130 A HN 0.379 nan 8.150 nan 0.000 0.446 131 S N -0.482 115.113 115.700 -0.175 0.000 2.371 131 S HA -0.092 4.377 4.470 -0.002 0.000 0.224 131 S C 1.881 176.331 174.600 -0.249 0.000 1.029 131 S CA 1.264 59.359 58.200 -0.175 0.000 0.978 131 S CB -0.395 62.737 63.200 -0.113 0.000 0.833 131 S HN 0.335 nan 8.310 nan 0.000 0.466 132 V N 1.759 121.443 119.914 -0.383 0.000 2.343 132 V HA -0.164 3.955 4.120 -0.002 0.000 0.247 132 V C 2.442 178.353 176.094 -0.306 0.000 1.051 132 V CA 1.828 63.902 62.300 -0.377 0.000 1.036 132 V CB -0.869 30.643 31.823 -0.519 0.000 0.654 132 V HN 0.412 nan 8.190 nan 0.000 0.451 133 S N -0.592 114.935 115.700 -0.288 0.000 2.356 133 S HA -0.201 4.268 4.470 -0.002 0.000 0.223 133 S C 2.102 176.426 174.600 -0.459 0.000 1.032 133 S CA 1.964 59.947 58.200 -0.361 0.000 1.005 133 S CB -0.397 62.678 63.200 -0.209 0.000 0.867 133 S HN 0.649 nan 8.310 nan 0.000 0.449 134 T N 1.835 116.203 114.554 -0.310 0.000 2.833 134 T HA -0.032 4.316 4.350 -0.002 0.000 0.269 134 T C 1.820 176.368 174.700 -0.254 0.000 1.054 134 T CA 0.890 62.828 62.100 -0.270 0.000 1.135 134 T CB -0.223 68.537 68.868 -0.180 0.000 0.869 134 T HN 0.157 nan 8.240 nan 0.000 0.466 135 V N 1.294 121.066 119.914 -0.236 0.000 2.323 135 V HA -0.026 4.093 4.120 -0.002 0.000 0.244 135 V C 2.393 178.365 176.094 -0.203 0.000 1.041 135 V CA 1.284 63.474 62.300 -0.182 0.000 1.025 135 V CB -0.518 31.215 31.823 -0.150 0.000 0.656 135 V HN 0.448 nan 8.190 nan 0.000 0.451 136 L N -0.321 120.725 121.223 -0.295 0.000 2.353 136 L HA -0.133 4.206 4.340 -0.002 0.000 0.220 136 L C 2.200 178.894 176.870 -0.294 0.000 1.133 136 L CA 1.422 56.078 54.840 -0.306 0.000 0.798 136 L CB -0.531 41.248 42.059 -0.468 0.000 0.922 136 L HN 0.342 nan 8.230 nan 0.000 0.445 137 T N -1.778 112.516 114.554 -0.433 0.000 3.040 137 T HA -0.002 4.347 4.350 -0.002 0.000 0.250 137 T C 1.899 176.492 174.700 -0.178 0.000 1.058 137 T CA 0.740 62.547 62.100 -0.489 0.000 0.988 137 T CB 0.208 68.608 68.868 -0.780 0.000 0.993 137 T HN 0.480 nan 8.240 nan 0.000 0.519 138 S N 2.061 117.693 115.700 -0.114 0.000 2.370 138 S HA -0.076 4.392 4.470 -0.002 0.000 0.226 138 S C 1.363 175.975 174.600 0.020 0.000 1.033 138 S CA 0.896 59.061 58.200 -0.058 0.000 1.011 138 S CB -0.367 62.790 63.200 -0.071 0.000 0.852 138 S HN 0.441 nan 8.310 nan 0.000 0.457 139 K N 0.201 120.629 120.400 0.048 0.000 2.827 139 K HA 0.255 4.574 4.320 -0.002 0.000 0.222 139 K C -0.106 176.523 176.600 0.047 0.000 1.114 139 K CA -0.231 56.069 56.287 0.021 0.000 1.206 139 K CB -0.101 32.358 32.500 -0.069 0.000 1.035 139 K HN 0.300 nan 8.250 nan 0.000 0.464 140 Y N 1.865 122.125 120.300 -0.067 0.000 2.509 140 Y HA -0.072 4.477 4.550 -0.002 0.000 0.293 140 Y C 0.873 176.787 175.900 0.024 0.000 1.133 140 Y CA 0.502 58.585 58.100 -0.028 0.000 1.283 140 Y CB 0.213 38.658 38.460 -0.026 0.000 1.001 140 Y HN 0.197 nan 8.280 nan 0.000 0.555 141 R N 0.000 120.585 120.500 0.142 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.160 56.100 0.099 0.000 0.921 141 R CB 0.000 30.358 30.300 0.096 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535