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 2bgc_1_A DATA FIRST_RESID 3 DATA SEQUENCE AQAEEFKKYL ETNGIKPKQF HKKELIFNQW DPQEYCIFLY DGITKLTSIS DATA SEQUENCE ENGTIMNLQY YKGAFVIMSG FIDTETSVGY YNLEVISEQA TAYVIKINEL DATA SEQUENCE KELLSKNLTH FFYVFQTLQK QVSYSLAKFN DFSINGKLGS ICSQLLILTY DATA SEQUENCE VYGKETPDGI KITLDNLTMQ ELGYSSGIAH SSAVSRIISK LKQEKVIVYK DATA SEQUENCE NSCFYVQNLD YLKRYAPKLD EWFYLAXPAT WGKLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.590 177.584 0.010 0.000 1.274 3 A CA 0.000 52.074 52.037 0.062 0.000 0.836 3 A CB 0.000 19.070 19.000 0.117 0.000 0.831 4 Q N 0.430 120.196 119.800 -0.056 0.000 2.167 4 Q HA -0.081 4.270 4.340 0.018 0.000 0.202 4 Q C 2.207 177.959 176.000 -0.414 0.000 0.970 4 Q CA 1.917 57.554 55.803 -0.275 0.000 0.855 4 Q CB -0.127 28.384 28.738 -0.378 0.000 0.911 4 Q HN 0.977 nan 8.270 nan 0.000 0.438 5 A N 0.925 123.663 122.820 -0.137 0.000 1.873 5 A HA -0.231 4.100 4.320 0.018 0.000 0.215 5 A C 1.978 179.732 177.584 0.283 0.000 1.186 5 A CA 1.605 53.783 52.037 0.235 0.000 0.616 5 A CB -0.412 18.891 19.000 0.504 0.000 0.823 5 A HN 0.227 nan 8.150 nan 0.000 0.442 6 E N -0.004 120.323 120.200 0.210 0.000 2.077 6 E HA -0.202 4.159 4.350 0.018 0.000 0.193 6 E C 1.923 178.551 176.600 0.047 0.000 0.989 6 E CA 1.774 58.265 56.400 0.153 0.000 0.800 6 E CB -0.235 29.555 29.700 0.150 0.000 0.746 6 E HN 0.720 nan 8.360 nan 0.000 0.452 7 E N -1.456 118.770 120.200 0.044 0.000 2.107 7 E HA -0.132 4.229 4.350 0.018 0.000 0.191 7 E C 1.702 178.323 176.600 0.035 0.000 0.982 7 E CA 0.691 57.136 56.400 0.076 0.000 0.809 7 E CB -0.255 29.520 29.700 0.125 0.000 0.756 7 E HN 0.267 nan 8.360 nan 0.000 0.459 8 F N 2.002 121.761 119.950 -0.319 0.000 2.146 8 F HA -0.092 4.446 4.527 0.018 0.000 0.298 8 F C 2.096 177.574 175.800 -0.537 0.000 1.096 8 F CA 1.565 59.173 58.000 -0.653 0.000 1.275 8 F CB -0.356 38.164 39.000 -0.799 0.000 1.008 8 F HN -0.104 nan 8.300 nan 0.000 0.480 9 K N 0.421 120.592 120.400 -0.382 0.000 2.044 9 K HA -0.215 4.116 4.320 0.018 0.000 0.210 9 K C 2.127 178.457 176.600 -0.451 0.000 1.049 9 K CA 1.653 57.627 56.287 -0.523 0.000 0.927 9 K CB -0.103 32.125 32.500 -0.454 0.000 0.713 9 K HN 0.154 nan 8.250 nan 0.000 0.443 10 K N -0.199 120.067 120.400 -0.223 0.000 2.025 10 K HA -0.183 4.148 4.320 0.018 0.000 0.207 10 K C 2.195 178.738 176.600 -0.095 0.000 1.049 10 K CA 1.277 57.496 56.287 -0.112 0.000 0.933 10 K CB -0.565 31.924 32.500 -0.019 0.000 0.714 10 K HN 0.279 nan 8.250 nan 0.000 0.438 11 Y N 2.415 122.570 120.300 -0.243 0.000 2.207 11 Y HA -0.213 4.348 4.550 0.019 0.000 0.287 11 Y C 1.988 177.715 175.900 -0.288 0.000 1.156 11 Y CA 1.267 59.225 58.100 -0.237 0.000 1.182 11 Y CB -0.367 37.859 38.460 -0.388 0.000 0.979 11 Y HN -0.063 nan 8.280 nan 0.000 0.521 12 L N -0.357 120.590 121.223 -0.461 0.000 1.988 12 L HA -0.212 4.139 4.340 0.018 0.000 0.207 12 L C 2.405 179.111 176.870 -0.274 0.000 1.071 12 L CA 1.893 56.439 54.840 -0.490 0.000 0.744 12 L CB -0.730 40.922 42.059 -0.677 0.000 0.893 12 L HN 0.142 nan 8.230 nan 0.000 0.433 13 E N -0.399 119.686 120.200 -0.191 0.000 2.130 13 E HA -0.221 4.140 4.350 0.018 0.000 0.196 13 E C 2.062 178.609 176.600 -0.087 0.000 0.998 13 E CA 1.850 58.216 56.400 -0.057 0.000 0.806 13 E CB -0.140 29.555 29.700 -0.009 0.000 0.738 13 E HN 0.413 nan 8.360 nan 0.000 0.459 14 T N 0.852 115.331 114.554 -0.125 0.000 2.915 14 T HA -0.062 4.299 4.350 0.018 0.000 0.269 14 T C 1.156 175.759 174.700 -0.161 0.000 1.071 14 T CA 0.686 62.718 62.100 -0.112 0.000 1.132 14 T CB -0.073 68.750 68.868 -0.076 0.000 0.878 14 T HN 0.123 nan 8.240 nan 0.000 0.479 15 N N 0.605 119.148 118.700 -0.261 0.000 2.389 15 N HA 0.185 4.937 4.740 0.018 0.000 0.237 15 N C 1.210 176.631 175.510 -0.150 0.000 1.148 15 N CA 0.398 53.298 53.050 -0.249 0.000 0.854 15 N CB 0.496 38.740 38.487 -0.405 0.000 1.115 15 N HN 0.501 nan 8.380 nan 0.000 0.492 16 G N 0.996 109.736 108.800 -0.101 0.000 2.189 16 G HA2 -0.293 3.678 3.960 0.018 0.000 0.267 16 G HA3 -0.293 3.678 3.960 0.018 0.000 0.267 16 G C 0.191 175.072 174.900 -0.032 0.000 0.975 16 G CA -0.088 44.979 45.100 -0.055 0.000 0.644 16 G HN 0.396 nan 8.290 nan 0.000 0.537 17 I N 1.491 122.042 120.570 -0.031 0.000 2.337 17 I HA 0.290 4.471 4.170 0.018 0.000 0.291 17 I C 0.642 176.843 176.117 0.141 0.000 1.046 17 I CA -0.204 61.120 61.300 0.040 0.000 1.324 17 I CB 0.880 38.895 38.000 0.026 0.000 1.409 17 I HN -0.022 nan 8.210 nan 0.000 0.494 18 K N 7.742 128.179 120.400 0.061 0.000 2.118 18 K HA 0.498 4.829 4.320 0.018 0.000 0.254 18 K C -2.450 173.973 176.600 -0.295 0.000 0.961 18 K CA -1.739 54.537 56.287 -0.019 0.000 0.876 18 K CB 1.062 33.531 32.500 -0.051 0.000 1.077 18 K HN 0.261 nan 8.250 nan 0.000 0.440 19 P HA 0.119 nan 4.420 nan 0.000 0.276 19 P C -1.065 175.996 177.300 -0.398 0.000 1.235 19 P CA -0.369 62.230 63.100 -0.835 0.000 0.772 19 P CB 0.829 32.206 31.700 -0.539 0.000 0.871 20 K N 3.023 123.217 120.400 -0.345 0.000 2.323 20 K HA 0.291 4.622 4.320 0.018 0.000 0.259 20 K C -0.312 176.120 176.600 -0.280 0.000 0.947 20 K CA -0.522 55.589 56.287 -0.294 0.000 0.819 20 K CB 0.938 33.277 32.500 -0.268 0.000 1.109 20 K HN 0.227 nan 8.250 nan 0.000 0.429 21 Q N 3.068 122.654 119.800 -0.357 0.000 2.230 21 Q HA 0.453 4.804 4.340 0.018 0.000 0.248 21 Q C -0.711 175.011 176.000 -0.463 0.000 0.915 21 Q CA -0.185 55.491 55.803 -0.212 0.000 0.900 21 Q CB 0.865 29.539 28.738 -0.107 0.000 1.229 21 Q HN 0.541 nan 8.270 nan 0.000 0.439 22 F N -0.198 119.731 119.950 -0.035 0.000 2.613 22 F HA 0.338 4.876 4.527 0.018 0.000 0.314 22 F C 0.090 175.877 175.800 -0.022 0.000 1.075 22 F CA -1.025 56.926 58.000 -0.081 0.000 0.945 22 F CB 1.360 40.289 39.000 -0.118 0.000 1.310 22 F HN 0.580 nan 8.300 nan 0.000 0.467 23 H N -1.385 117.794 119.070 0.181 0.000 2.651 23 H HA 0.521 5.088 4.556 0.018 0.000 0.353 23 H C -0.636 174.754 175.328 0.103 0.000 1.178 23 H CA -1.507 54.606 56.048 0.108 0.000 1.224 23 H CB 0.853 30.652 29.762 0.062 0.000 1.702 23 H HN 0.508 nan 8.280 nan 0.000 0.550 24 K N 0.993 121.542 120.400 0.249 0.000 2.578 24 K HA -0.187 4.144 4.320 0.018 0.000 0.279 24 K C -0.145 176.551 176.600 0.160 0.000 0.983 24 K CA 1.179 57.566 56.287 0.166 0.000 1.078 24 K CB 0.090 32.682 32.500 0.153 0.000 0.852 24 K HN 0.885 nan 8.250 nan 0.000 0.490 25 K N 0.468 120.909 120.400 0.068 0.000 3.547 25 K HA -0.219 4.112 4.320 0.018 0.000 0.309 25 K C -0.589 176.009 176.600 -0.004 0.000 1.324 25 K CA 1.355 57.670 56.287 0.046 0.000 0.988 25 K CB -0.795 31.759 32.500 0.090 0.000 1.261 25 K HN 0.698 nan 8.250 nan 0.000 0.444 26 E N 0.871 121.022 120.200 -0.081 0.000 2.366 26 E HA 0.247 4.608 4.350 0.018 0.000 0.266 26 E C -0.183 176.370 176.600 -0.079 0.000 1.051 26 E CA -0.187 56.161 56.400 -0.087 0.000 0.884 26 E CB 0.678 30.306 29.700 -0.120 0.000 1.006 26 E HN 0.113 nan 8.360 nan 0.000 0.417 27 L N 4.508 125.707 121.223 -0.040 0.000 2.276 27 L HA 0.260 4.611 4.340 0.018 0.000 0.286 27 L C 1.128 177.924 176.870 -0.124 0.000 1.024 27 L CA -0.287 54.495 54.840 -0.097 0.000 0.826 27 L CB 0.839 42.894 42.059 -0.006 0.000 1.211 27 L HN 0.629 nan 8.230 nan 0.000 0.422 28 I N 3.110 123.460 120.570 -0.368 0.000 2.252 28 I HA -0.176 4.005 4.170 0.018 0.000 0.245 28 I C 0.482 176.555 176.117 -0.075 0.000 1.102 28 I CA 1.511 62.563 61.300 -0.412 0.000 1.385 28 I CB 0.047 37.645 38.000 -0.669 0.000 1.064 28 I HN 0.465 nan 8.210 nan 0.000 0.414 29 F N 0.360 120.260 119.950 -0.083 0.000 2.643 29 F HA 0.566 5.104 4.527 0.018 0.000 0.314 29 F C -0.896 174.939 175.800 0.058 0.000 1.096 29 F CA -1.661 56.360 58.000 0.036 0.000 0.953 29 F CB 0.673 39.748 39.000 0.124 0.000 1.345 29 F HN -0.042 nan 8.300 nan 0.000 0.468 30 N N -0.760 118.184 118.700 0.405 0.000 2.321 30 N HA 0.260 5.011 4.740 0.018 0.000 0.290 30 N C -0.241 175.356 175.510 0.144 0.000 1.212 30 N CA -0.719 52.471 53.050 0.233 0.000 0.767 30 N CB 1.793 40.469 38.487 0.315 0.000 1.494 30 N HN 0.845 nan 8.380 nan 0.000 0.479 31 Q N -0.157 119.492 119.800 -0.252 0.000 2.515 31 Q HA -0.017 4.334 4.340 0.018 0.000 0.212 31 Q C -0.333 175.335 176.000 -0.553 0.000 0.970 31 Q CA 0.666 56.214 55.803 -0.425 0.000 0.941 31 Q CB -0.070 28.251 28.738 -0.695 0.000 0.998 31 Q HN 0.750 nan 8.270 nan 0.000 0.518 32 W N 0.888 122.199 121.300 0.018 0.000 3.013 32 W HA 0.231 4.902 4.660 0.019 0.000 0.280 32 W C 0.305 176.814 176.519 -0.017 0.000 1.249 32 W CA -0.724 56.591 57.345 -0.050 0.000 1.577 32 W CB 0.073 29.510 29.460 -0.039 0.000 1.057 32 W HN 0.130 nan 8.180 nan 0.000 0.613 33 D N 3.221 123.763 120.400 0.236 0.000 2.451 33 D HA -0.024 4.627 4.640 0.018 0.000 0.254 33 D C -0.966 175.384 176.300 0.083 0.000 1.204 33 D CA -0.761 53.347 54.000 0.181 0.000 0.896 33 D CB 1.499 42.451 40.800 0.253 0.000 1.136 33 D HN -0.023 nan 8.370 nan 0.000 0.499 34 P HA -0.048 nan 4.420 nan 0.000 0.236 34 P C 0.391 177.655 177.300 -0.060 0.000 1.177 34 P CA 0.216 63.317 63.100 0.001 0.000 0.773 34 P CB 0.566 32.270 31.700 0.007 0.000 0.878 35 Q N 0.972 120.704 119.800 -0.112 0.000 2.299 35 Q HA 0.187 4.538 4.340 0.018 0.000 0.246 35 Q C -0.300 175.362 176.000 -0.562 0.000 0.935 35 Q CA 0.332 55.947 55.803 -0.314 0.000 0.887 35 Q CB 1.030 29.552 28.738 -0.360 0.000 1.223 35 Q HN 0.147 nan 8.270 nan 0.000 0.439 36 E N 1.447 121.277 120.200 -0.616 0.000 2.221 36 E HA 0.520 4.881 4.350 0.018 0.000 0.268 36 E C -1.272 174.882 176.600 -0.743 0.000 0.933 36 E CA -0.320 55.723 56.400 -0.595 0.000 0.809 36 E CB 1.151 30.662 29.700 -0.316 0.000 1.190 36 E HN 0.309 nan 8.360 nan 0.000 0.406 37 Y N -0.846 119.326 120.300 -0.213 0.000 2.615 37 Y HA 0.468 5.029 4.550 0.018 0.000 0.341 37 Y C -0.706 175.126 175.900 -0.114 0.000 1.089 37 Y CA -1.313 56.709 58.100 -0.131 0.000 1.049 37 Y CB 1.443 39.845 38.460 -0.096 0.000 1.296 37 Y HN 0.522 nan 8.280 nan 0.000 0.470 38 C N 4.170 123.571 119.300 0.169 0.000 2.264 38 C HA 0.740 5.211 4.460 0.018 0.000 0.324 38 C C -0.158 174.949 174.990 0.195 0.000 1.267 38 C CA -0.796 58.307 59.018 0.141 0.000 1.618 38 C CB -1.718 26.096 27.740 0.123 0.000 2.278 38 C HN 0.714 nan 8.230 nan 0.000 0.499 39 I N 5.543 126.232 120.570 0.199 0.000 2.336 39 I HA 0.499 4.680 4.170 0.018 0.000 0.292 39 I C -1.027 175.261 176.117 0.287 0.000 0.991 39 I CA -0.396 61.033 61.300 0.215 0.000 1.227 39 I CB 0.898 38.995 38.000 0.162 0.000 1.366 39 I HN 0.669 nan 8.210 nan 0.000 0.466 40 F N 8.744 128.800 119.950 0.178 0.000 2.377 40 F HA 0.387 4.925 4.527 0.018 0.000 0.360 40 F C -0.647 175.322 175.800 0.282 0.000 1.147 40 F CA -0.957 57.181 58.000 0.231 0.000 1.170 40 F CB 0.551 39.648 39.000 0.160 0.000 1.339 40 F HN 0.466 nan 8.300 nan 0.000 0.552 41 L N 7.136 128.355 121.223 -0.007 0.000 2.361 41 L HA 0.036 4.387 4.340 0.018 0.000 0.278 41 L C -0.177 176.570 176.870 -0.204 0.000 1.113 41 L CA 0.058 54.869 54.840 -0.048 0.000 0.849 41 L CB 0.747 42.824 42.059 0.029 0.000 1.155 41 L HN 0.801 nan 8.230 nan 0.000 0.452 42 Y N 3.867 123.998 120.300 -0.282 0.000 2.506 42 Y HA 0.227 4.788 4.550 0.019 0.000 0.287 42 Y C 0.175 176.048 175.900 -0.045 0.000 1.147 42 Y CA 0.069 57.997 58.100 -0.286 0.000 1.241 42 Y CB 0.576 38.960 38.460 -0.128 0.000 1.279 42 Y HN 0.676 nan 8.280 nan 0.000 0.527 43 D N -0.117 120.225 120.400 -0.096 0.000 2.671 43 D HA 0.513 5.164 4.640 0.018 0.000 0.232 43 D C -0.387 175.916 176.300 0.004 0.000 1.114 43 D CA 0.645 54.568 54.000 -0.128 0.000 0.858 43 D CB 1.969 42.699 40.800 -0.116 0.000 1.544 43 D HN 0.612 nan 8.370 nan 0.000 0.471 44 G N 0.769 109.582 108.800 0.022 0.000 2.434 44 G HA2 0.087 4.058 3.960 0.018 0.000 0.671 44 G HA3 0.087 4.058 3.960 0.018 0.000 0.671 44 G C -1.357 173.602 174.900 0.097 0.000 1.280 44 G CA -0.475 44.661 45.100 0.061 0.000 0.975 44 G HN 0.604 nan 8.290 nan 0.000 0.510 45 I N -0.084 120.546 120.570 0.101 0.000 2.647 45 I HA 0.740 4.921 4.170 0.018 0.000 0.295 45 I C 0.094 176.271 176.117 0.100 0.000 1.078 45 I CA -0.728 60.658 61.300 0.142 0.000 1.048 45 I CB 2.668 40.735 38.000 0.112 0.000 1.239 45 I HN 0.729 nan 8.210 nan 0.000 0.421 46 T N 4.190 118.830 114.554 0.142 0.000 2.840 46 T HA 0.537 4.898 4.350 0.018 0.000 0.317 46 T C -1.819 172.930 174.700 0.080 0.000 1.401 46 T CA -0.827 61.316 62.100 0.071 0.000 1.028 46 T CB 2.048 70.941 68.868 0.041 0.000 1.317 46 T HN 0.738 nan 8.240 nan 0.000 0.495 47 K N 1.431 121.803 120.400 -0.045 0.000 2.508 47 K HA 0.781 5.112 4.320 0.018 0.000 0.260 47 K C -1.784 174.743 176.600 -0.122 0.000 0.949 47 K CA -1.053 55.130 56.287 -0.173 0.000 0.834 47 K CB 1.996 34.243 32.500 -0.422 0.000 1.365 47 K HN 0.369 nan 8.250 nan 0.000 0.437 48 L N 2.136 123.298 121.223 -0.102 0.000 2.272 48 L HA 0.450 4.801 4.340 0.018 0.000 0.289 48 L C -0.734 176.081 176.870 -0.092 0.000 1.032 48 L CA 0.440 55.237 54.840 -0.072 0.000 0.810 48 L CB 1.574 43.639 42.059 0.010 0.000 1.205 48 L HN 0.950 nan 8.230 nan 0.000 0.422 49 T N 0.740 115.269 114.554 -0.040 0.000 2.930 49 T HA 0.752 5.113 4.350 0.018 0.000 0.290 49 T C -0.492 174.273 174.700 0.108 0.000 1.052 49 T CA -0.791 61.301 62.100 -0.013 0.000 1.017 49 T CB 1.690 70.517 68.868 -0.068 0.000 1.137 49 T HN 0.536 nan 8.240 nan 0.000 0.511 50 S N 0.647 116.393 115.700 0.077 0.000 2.571 50 S HA 0.643 5.124 4.470 0.018 0.000 0.284 50 S C -1.223 173.350 174.600 -0.045 0.000 1.128 50 S CA -0.933 57.289 58.200 0.037 0.000 0.970 50 S CB 0.734 63.999 63.200 0.108 0.000 1.039 50 S HN 0.888 nan 8.310 nan 0.000 0.485 51 I N 3.982 124.500 120.570 -0.088 0.000 2.378 51 I HA 0.510 4.691 4.170 0.018 0.000 0.291 51 I C 0.230 176.333 176.117 -0.023 0.000 0.992 51 I CA -0.186 61.085 61.300 -0.047 0.000 1.154 51 I CB 1.644 39.647 38.000 0.006 0.000 1.315 51 I HN 0.594 nan 8.210 nan 0.000 0.448 52 S N 4.554 120.249 115.700 -0.009 0.000 2.580 52 S HA -0.046 4.435 4.470 0.018 0.000 0.266 52 S C 1.120 175.739 174.600 0.033 0.000 1.354 52 S CA -0.123 58.081 58.200 0.007 0.000 1.008 52 S CB 1.088 64.294 63.200 0.010 0.000 0.898 52 S HN 0.841 nan 8.310 nan 0.000 0.555 53 E N 2.410 122.628 120.200 0.031 0.000 2.114 53 E HA -0.279 4.082 4.350 0.018 0.000 0.199 53 E C 1.632 178.258 176.600 0.042 0.000 1.008 53 E CA 2.248 58.674 56.400 0.043 0.000 0.810 53 E CB -0.311 29.407 29.700 0.031 0.000 0.739 53 E HN 0.748 nan 8.360 nan 0.000 0.456 54 N N -1.436 117.282 118.700 0.031 0.000 2.422 54 N HA -0.011 4.740 4.740 0.018 0.000 0.181 54 N C 1.070 176.596 175.510 0.027 0.000 1.080 54 N CA 0.970 54.035 53.050 0.026 0.000 0.893 54 N CB 0.651 39.150 38.487 0.020 0.000 0.973 54 N HN 0.299 nan 8.380 nan 0.000 0.456 55 G N -0.033 108.785 108.800 0.030 0.000 2.192 55 G HA2 -0.195 3.776 3.960 0.018 0.000 0.193 55 G HA3 -0.195 3.776 3.960 0.018 0.000 0.193 55 G C -0.112 174.784 174.900 -0.007 0.000 0.999 55 G CA 0.018 45.132 45.100 0.024 0.000 0.659 55 G HN 0.374 nan 8.290 nan 0.000 0.503 56 T N 2.267 116.815 114.554 -0.010 0.000 2.916 56 T HA 0.501 4.862 4.350 0.018 0.000 0.303 56 T C 0.817 175.463 174.700 -0.089 0.000 1.025 56 T CA 0.690 62.771 62.100 -0.033 0.000 1.142 56 T CB 0.894 69.762 68.868 0.000 0.000 0.947 56 T HN 0.835 nan 8.240 nan 0.000 0.544 57 I N 1.177 121.621 120.570 -0.211 0.000 2.389 57 I HA 0.697 4.878 4.170 0.018 0.000 0.288 57 I C -0.669 175.288 176.117 -0.267 0.000 0.999 57 I CA -1.212 59.894 61.300 -0.325 0.000 1.129 57 I CB 1.542 39.208 38.000 -0.555 0.000 1.288 57 I HN 0.468 nan 8.210 nan 0.000 0.444 58 M N 6.092 125.625 119.600 -0.111 0.000 2.268 58 M HA 0.466 4.957 4.480 0.018 0.000 0.344 58 M C -1.209 175.078 176.300 -0.023 0.000 1.106 58 M CA 0.015 55.310 55.300 -0.009 0.000 1.010 58 M CB 1.148 33.767 32.600 0.032 0.000 1.649 58 M HN 0.484 nan 8.290 nan 0.000 0.443 59 N N 5.003 123.711 118.700 0.013 0.000 2.426 59 N HA 0.324 5.075 4.740 0.018 0.000 0.257 59 N C 0.177 175.650 175.510 -0.062 0.000 1.002 59 N CA -0.124 52.896 53.050 -0.050 0.000 0.942 59 N CB 1.085 39.545 38.487 -0.046 0.000 1.112 59 N HN 0.758 nan 8.380 nan 0.000 0.499 60 L N 1.083 122.242 121.223 -0.105 0.000 2.202 60 L HA 0.164 4.516 4.340 0.018 0.000 0.205 60 L C 0.773 177.539 176.870 -0.174 0.000 1.083 60 L CA 0.941 55.703 54.840 -0.128 0.000 0.790 60 L CB 0.105 42.066 42.059 -0.164 0.000 0.942 60 L HN 0.493 nan 8.230 nan 0.000 0.452 61 Q N -1.903 117.759 119.800 -0.231 0.000 2.574 61 Q HA 0.211 4.562 4.340 0.018 0.000 0.265 61 Q C -1.803 173.956 176.000 -0.402 0.000 0.975 61 Q CA -0.613 55.019 55.803 -0.285 0.000 0.923 61 Q CB 1.575 30.059 28.738 -0.423 0.000 1.518 61 Q HN -0.062 nan 8.270 nan 0.000 0.401 62 Y N 1.139 121.315 120.300 -0.207 0.000 2.319 62 Y HA 0.332 4.894 4.550 0.019 0.000 0.328 62 Y C -0.570 175.121 175.900 -0.349 0.000 1.133 62 Y CA 0.400 58.415 58.100 -0.142 0.000 1.265 62 Y CB 0.644 39.134 38.460 0.050 0.000 1.218 62 Y HN 0.371 nan 8.280 nan 0.000 0.508 63 Y N 2.592 122.964 120.300 0.121 0.000 2.361 63 Y HA 0.428 4.989 4.550 0.018 0.000 0.337 63 Y C 0.013 175.979 175.900 0.110 0.000 0.965 63 Y CA -1.157 56.962 58.100 0.033 0.000 1.091 63 Y CB 1.667 40.127 38.460 0.001 0.000 1.182 63 Y HN 0.413 nan 8.280 nan 0.000 0.450 64 K N 1.454 122.000 120.400 0.243 0.000 2.352 64 K HA 0.753 5.084 4.320 0.018 0.000 0.240 64 K C 0.395 177.091 176.600 0.160 0.000 1.017 64 K CA 0.228 56.641 56.287 0.210 0.000 0.851 64 K CB 1.916 34.515 32.500 0.164 0.000 1.261 64 K HN 0.828 nan 8.250 nan 0.000 0.451 65 G N 0.781 109.648 108.800 0.113 0.000 2.562 65 G HA2 -0.242 3.729 3.960 0.018 0.000 0.250 65 G HA3 -0.242 3.729 3.960 0.018 0.000 0.250 65 G C -0.681 174.274 174.900 0.092 0.000 1.269 65 G CA -0.050 45.093 45.100 0.073 0.000 0.919 65 G HN 0.839 nan 8.290 nan 0.000 0.574 66 A N -0.637 122.272 122.820 0.148 0.000 2.320 66 A HA 0.827 5.158 4.320 0.018 0.000 0.287 66 A C -0.517 177.345 177.584 0.463 0.000 1.181 66 A CA 0.542 52.718 52.037 0.233 0.000 0.831 66 A CB 0.607 19.817 19.000 0.349 0.000 1.102 66 A HN 1.926 nan 8.150 nan 0.000 0.513 67 F N 0.883 120.963 119.950 0.216 0.000 2.877 67 F HA 0.541 5.078 4.527 0.017 0.000 0.319 67 F C -0.937 175.026 175.800 0.272 0.000 1.174 67 F CA -0.410 57.742 58.000 0.253 0.000 0.903 67 F CB 1.601 40.719 39.000 0.196 0.000 1.357 67 F HN 0.687 nan 8.300 nan 0.000 0.472 68 V N 4.332 124.185 119.914 -0.102 0.000 2.823 68 V HA 0.820 4.952 4.120 0.018 0.000 0.312 68 V C -1.883 174.204 176.094 -0.011 0.000 1.072 68 V CA -0.508 61.812 62.300 0.033 0.000 0.937 68 V CB 1.940 33.781 31.823 0.030 0.000 1.013 68 V HN 0.539 nan 8.190 nan 0.000 0.430 69 I N 6.104 126.681 120.570 0.011 0.000 2.569 69 I HA 0.524 4.705 4.170 0.018 0.000 0.290 69 I C -0.607 175.541 176.117 0.052 0.000 1.088 69 I CA -0.511 60.764 61.300 -0.042 0.000 1.047 69 I CB 1.909 39.828 38.000 -0.134 0.000 1.237 69 I HN 0.662 nan 8.210 nan 0.000 0.421 70 M N 4.106 123.713 119.600 0.011 0.000 2.326 70 M HA 0.283 4.774 4.480 0.018 0.000 0.306 70 M C 0.463 176.677 176.300 -0.143 0.000 1.054 70 M CA -0.426 54.845 55.300 -0.049 0.000 0.922 70 M CB 2.576 35.147 32.600 -0.050 0.000 1.632 70 M HN 0.647 nan 8.290 nan 0.000 0.436 71 S N 0.044 115.570 115.700 -0.290 0.000 2.540 71 S HA 0.390 4.871 4.470 0.018 0.000 0.218 71 S C 0.484 174.866 174.600 -0.362 0.000 0.977 71 S CA -0.254 57.715 58.200 -0.386 0.000 0.918 71 S CB 0.271 63.033 63.200 -0.730 0.000 0.806 71 S HN 0.858 nan 8.310 nan 0.000 0.496 72 G N 0.417 109.023 108.800 -0.324 0.000 2.642 72 G HA2 0.621 4.592 3.960 0.018 0.000 0.293 72 G HA3 0.621 4.592 3.960 0.018 0.000 0.293 72 G C -1.309 173.411 174.900 -0.300 0.000 1.341 72 G CA -0.932 43.972 45.100 -0.327 0.000 0.916 72 G HN 0.157 nan 8.290 nan 0.000 0.474 73 F N 1.130 121.046 119.950 -0.057 0.000 2.438 73 F HA 0.323 4.861 4.527 0.018 0.000 0.356 73 F C 1.878 177.657 175.800 -0.034 0.000 1.099 73 F CA -0.724 57.254 58.000 -0.036 0.000 1.185 73 F CB 0.995 39.975 39.000 -0.032 0.000 1.115 73 F HN 0.272 nan 8.300 nan 0.000 0.526 74 I N 1.176 121.837 120.570 0.152 0.000 2.118 74 I HA -0.336 3.845 4.170 0.018 0.000 0.241 74 I C 2.140 178.296 176.117 0.066 0.000 1.070 74 I CA 1.722 63.066 61.300 0.072 0.000 1.327 74 I CB -0.213 37.811 38.000 0.041 0.000 1.034 74 I HN 0.603 nan 8.210 nan 0.000 0.405 75 D N 0.699 121.144 120.400 0.076 0.000 2.106 75 D HA -0.216 4.436 4.640 0.018 0.000 0.191 75 D C 2.024 178.340 176.300 0.026 0.000 0.997 75 D CA 2.526 56.545 54.000 0.031 0.000 0.834 75 D CB 0.053 40.850 40.800 -0.005 0.000 0.956 75 D HN 0.433 nan 8.370 nan 0.000 0.448 76 T N -4.357 110.229 114.554 0.054 0.000 2.971 76 T HA 0.218 4.579 4.350 0.018 0.000 0.252 76 T C 0.669 175.411 174.700 0.070 0.000 1.022 76 T CA 0.464 62.592 62.100 0.046 0.000 0.980 76 T CB 0.146 69.028 68.868 0.025 0.000 1.044 76 T HN 0.329 nan 8.240 nan 0.000 0.501 77 E N 1.047 121.305 120.200 0.096 0.000 3.801 77 E HA -0.183 4.178 4.350 0.018 0.000 0.319 77 E C -0.058 176.564 176.600 0.037 0.000 0.784 77 E CA 0.878 57.305 56.400 0.045 0.000 1.183 77 E CB -2.519 27.186 29.700 0.009 0.000 1.601 77 E HN 0.832 nan 8.360 nan 0.000 0.441 78 T N -2.216 112.408 114.554 0.117 0.000 2.912 78 T HA 0.471 4.832 4.350 0.018 0.000 0.280 78 T C 0.364 175.064 174.700 -0.001 0.000 0.989 78 T CA -0.257 61.897 62.100 0.088 0.000 0.995 78 T CB 1.988 70.938 68.868 0.136 0.000 1.077 78 T HN 0.098 nan 8.240 nan 0.000 0.531 79 S N 0.013 115.674 115.700 -0.065 0.000 2.549 79 S HA 0.069 4.550 4.470 0.018 0.000 0.286 79 S C 1.478 175.826 174.600 -0.420 0.000 1.314 79 S CA -0.326 57.727 58.200 -0.245 0.000 1.062 79 S CB 0.083 63.147 63.200 -0.227 0.000 0.865 79 S HN 1.081 nan 8.310 nan 0.000 0.498 80 V N 2.697 122.205 119.914 -0.678 0.000 3.041 80 V HA 0.525 4.656 4.120 0.018 0.000 0.260 80 V C 1.089 176.984 176.094 -0.333 0.000 1.105 80 V CA 0.946 62.794 62.300 -0.753 0.000 1.125 80 V CB -1.547 29.850 31.823 -0.710 0.000 0.730 80 V HN 1.318 nan 8.190 nan 0.000 0.479 81 G N -1.056 107.479 108.800 -0.443 0.000 2.347 81 G HA2 0.220 4.191 3.960 0.018 0.000 0.321 81 G HA3 0.220 4.191 3.960 0.018 0.000 0.321 81 G C -1.537 172.985 174.900 -0.630 0.000 1.412 81 G CA -0.622 44.122 45.100 -0.594 0.000 0.990 81 G HN 0.263 nan 8.290 nan 0.000 0.637 82 Y N 0.411 120.422 120.300 -0.482 0.000 2.369 82 Y HA 0.751 5.312 4.550 0.019 0.000 0.337 82 Y C 0.147 175.627 175.900 -0.701 0.000 0.961 82 Y CA -0.710 57.121 58.100 -0.449 0.000 1.186 82 Y CB 0.952 39.184 38.460 -0.381 0.000 1.139 82 Y HN 0.584 nan 8.280 nan 0.000 0.494 83 Y N 0.338 120.682 120.300 0.073 0.000 2.677 83 Y HA 0.469 5.031 4.550 0.019 0.000 0.334 83 Y C -0.365 175.589 175.900 0.090 0.000 1.154 83 Y CA -1.585 56.539 58.100 0.040 0.000 1.070 83 Y CB 1.673 40.177 38.460 0.074 0.000 1.294 83 Y HN 0.409 nan 8.280 nan 0.000 0.475 84 N N 1.008 119.777 118.700 0.114 0.000 2.319 84 N HA 0.461 5.212 4.740 0.018 0.000 0.305 84 N C -1.950 173.354 175.510 -0.344 0.000 1.103 84 N CA -0.628 52.355 53.050 -0.111 0.000 0.815 84 N CB 2.779 41.209 38.487 -0.095 0.000 1.288 84 N HN 0.414 nan 8.380 nan 0.000 0.493 85 L N 1.162 121.962 121.223 -0.704 0.000 2.294 85 L HA 0.327 4.678 4.340 0.018 0.000 0.283 85 L C 0.028 176.660 176.870 -0.396 0.000 1.015 85 L CA -0.260 54.213 54.840 -0.613 0.000 0.831 85 L CB 0.751 42.225 42.059 -0.976 0.000 1.217 85 L HN 0.552 nan 8.230 nan 0.000 0.420 86 E N 3.317 123.372 120.200 -0.241 0.000 2.191 86 E HA 0.518 4.879 4.350 0.018 0.000 0.274 86 E C -1.371 175.146 176.600 -0.139 0.000 0.948 86 E CA -0.852 55.447 56.400 -0.167 0.000 0.802 86 E CB 1.760 31.398 29.700 -0.102 0.000 1.137 86 E HN 0.407 nan 8.360 nan 0.000 0.397 87 V N 6.207 126.049 119.914 -0.120 0.000 2.432 87 V HA 0.153 4.284 4.120 0.018 0.000 0.275 87 V C 0.908 176.999 176.094 -0.004 0.000 1.043 87 V CA 0.059 62.318 62.300 -0.068 0.000 0.925 87 V CB 1.091 32.874 31.823 -0.066 0.000 0.985 87 V HN 0.790 nan 8.190 nan 0.000 0.466 88 I N 2.607 123.188 120.570 0.019 0.000 3.172 88 I HA 0.035 4.216 4.170 0.018 0.000 0.278 88 I C 1.454 177.596 176.117 0.041 0.000 1.174 88 I CA 0.486 61.810 61.300 0.039 0.000 1.445 88 I CB 0.447 38.481 38.000 0.057 0.000 1.175 88 I HN 0.742 nan 8.210 nan 0.000 0.447 89 S N 0.443 116.169 115.700 0.043 0.000 2.632 89 S HA 0.148 4.629 4.470 0.018 0.000 0.267 89 S C 1.025 175.665 174.600 0.066 0.000 1.276 89 S CA -0.553 57.675 58.200 0.046 0.000 0.998 89 S CB 1.057 64.288 63.200 0.051 0.000 0.953 89 S HN 0.098 nan 8.310 nan 0.000 0.547 90 E N 0.123 120.361 120.200 0.063 0.000 2.267 90 E HA -0.085 4.276 4.350 0.018 0.000 0.197 90 E C 0.514 177.175 176.600 0.101 0.000 0.998 90 E CA 1.034 57.480 56.400 0.077 0.000 0.830 90 E CB -0.037 29.697 29.700 0.056 0.000 0.751 90 E HN 0.743 nan 8.360 nan 0.000 0.491 91 Q N -1.461 118.396 119.800 0.094 0.000 2.391 91 Q HA 0.565 4.916 4.340 0.018 0.000 0.279 91 Q C -1.975 174.087 176.000 0.104 0.000 1.028 91 Q CA -0.497 55.371 55.803 0.108 0.000 0.836 91 Q CB 2.295 31.085 28.738 0.087 0.000 1.414 91 Q HN 0.023 nan 8.270 nan 0.000 0.397 92 A N 1.043 123.945 122.820 0.137 0.000 2.606 92 A HA 0.812 5.143 4.320 0.018 0.000 0.293 92 A C -1.343 176.365 177.584 0.208 0.000 1.082 92 A CA -0.189 51.928 52.037 0.133 0.000 0.685 92 A CB 2.143 21.192 19.000 0.080 0.000 1.284 92 A HN 0.573 nan 8.150 nan 0.000 0.408 93 T N -0.701 113.959 114.554 0.177 0.000 2.886 93 T HA 0.835 5.197 4.350 0.018 0.000 0.292 93 T C -0.738 174.069 174.700 0.180 0.000 1.012 93 T CA 0.240 62.458 62.100 0.195 0.000 0.982 93 T CB 1.338 70.293 68.868 0.145 0.000 1.018 93 T HN 2.350 nan 8.240 nan 0.000 0.451 94 A N 3.181 126.094 122.820 0.154 0.000 2.520 94 A HA 0.705 5.036 4.320 0.018 0.000 0.298 94 A C -1.966 175.633 177.584 0.026 0.000 1.051 94 A CA -0.820 51.303 52.037 0.143 0.000 0.690 94 A CB 1.176 20.231 19.000 0.091 0.000 1.281 94 A HN 0.801 nan 8.150 nan 0.000 0.402 95 Y N 1.093 121.462 120.300 0.114 0.000 2.353 95 Y HA 0.471 5.032 4.550 0.018 0.000 0.340 95 Y C 0.180 176.138 175.900 0.097 0.000 0.972 95 Y CA -0.687 57.471 58.100 0.098 0.000 1.157 95 Y CB 1.694 40.214 38.460 0.100 0.000 1.157 95 Y HN 0.355 nan 8.280 nan 0.000 0.495 96 V N 6.387 126.388 119.914 0.144 0.000 2.364 96 V HA 0.341 4.472 4.120 0.018 0.000 0.272 96 V C -0.033 176.125 176.094 0.108 0.000 1.036 96 V CA -0.750 61.590 62.300 0.067 0.000 0.880 96 V CB 0.964 32.741 31.823 -0.076 0.000 0.991 96 V HN 0.704 nan 8.190 nan 0.000 0.460 97 I N 4.064 124.730 120.570 0.159 0.000 2.474 97 I HA 0.568 4.749 4.170 0.018 0.000 0.294 97 I C 0.056 176.314 176.117 0.236 0.000 1.005 97 I CA -0.745 60.653 61.300 0.162 0.000 1.113 97 I CB 1.487 39.550 38.000 0.106 0.000 1.289 97 I HN 0.482 nan 8.210 nan 0.000 0.436 98 K N 5.614 126.126 120.400 0.188 0.000 2.401 98 K HA 0.097 4.428 4.320 0.018 0.000 0.278 98 K C 0.778 177.401 176.600 0.038 0.000 1.018 98 K CA -0.182 56.176 56.287 0.119 0.000 0.981 98 K CB 1.319 33.856 32.500 0.062 0.000 0.933 98 K HN 0.627 nan 8.250 nan 0.000 0.477 99 I N 3.643 124.194 120.570 -0.031 0.000 2.423 99 I HA -0.295 3.886 4.170 0.018 0.000 0.254 99 I C 1.253 177.357 176.117 -0.022 0.000 1.151 99 I CA 1.639 62.919 61.300 -0.033 0.000 1.421 99 I CB -0.423 37.528 38.000 -0.081 0.000 1.079 99 I HN 0.692 nan 8.210 nan 0.000 0.431 100 N N -0.307 118.378 118.700 -0.026 0.000 2.459 100 N HA -0.151 4.601 4.740 0.018 0.000 0.181 100 N C 1.454 176.959 175.510 -0.009 0.000 1.046 100 N CA 1.092 54.132 53.050 -0.017 0.000 0.904 100 N CB -0.430 38.045 38.487 -0.020 0.000 0.964 100 N HN 0.458 nan 8.380 nan 0.000 0.444 101 E N -0.247 119.952 120.200 -0.001 0.000 2.452 101 E HA 0.147 4.508 4.350 0.018 0.000 0.197 101 E C 1.430 178.027 176.600 -0.004 0.000 1.022 101 E CA -0.221 56.179 56.400 -0.000 0.000 0.890 101 E CB 0.184 29.889 29.700 0.009 0.000 0.918 101 E HN 0.319 nan 8.360 nan 0.000 0.496 102 L N 1.322 122.542 121.223 -0.005 0.000 2.027 102 L HA -0.170 4.181 4.340 0.018 0.000 0.206 102 L C 2.485 179.315 176.870 -0.066 0.000 1.074 102 L CA 1.468 56.301 54.840 -0.011 0.000 0.745 102 L CB -0.152 41.902 42.059 -0.008 0.000 0.898 102 L HN 0.053 nan 8.230 nan 0.000 0.433 103 K N -0.214 120.136 120.400 -0.083 0.000 2.063 103 K HA -0.225 4.106 4.320 0.018 0.000 0.208 103 K C 1.920 178.443 176.600 -0.128 0.000 1.048 103 K CA 1.501 57.705 56.287 -0.138 0.000 0.928 103 K CB 0.022 32.474 32.500 -0.081 0.000 0.713 103 K HN 0.303 nan 8.250 nan 0.000 0.442 104 E N 0.565 120.728 120.200 -0.061 0.000 2.072 104 E HA -0.169 4.192 4.350 0.018 0.000 0.191 104 E C 2.116 178.714 176.600 -0.004 0.000 0.985 104 E CA 1.043 57.426 56.400 -0.029 0.000 0.801 104 E CB -0.060 29.633 29.700 -0.013 0.000 0.750 104 E HN 0.380 nan 8.360 nan 0.000 0.452 105 L N 0.549 121.777 121.223 0.009 0.000 2.083 105 L HA -0.182 4.169 4.340 0.018 0.000 0.209 105 L C 2.445 179.399 176.870 0.140 0.000 1.083 105 L CA 0.862 55.765 54.840 0.106 0.000 0.752 105 L CB -0.236 41.894 42.059 0.120 0.000 0.899 105 L HN 0.139 nan 8.230 nan 0.000 0.433 106 L N -2.122 119.057 121.223 -0.073 0.000 2.249 106 L HA -0.050 4.301 4.340 0.018 0.000 0.207 106 L C 2.651 179.389 176.870 -0.219 0.000 1.090 106 L CA 0.306 54.992 54.840 -0.257 0.000 0.802 106 L CB -0.367 41.231 42.059 -0.768 0.000 0.947 106 L HN 0.100 nan 8.230 nan 0.000 0.453 107 S N 0.303 115.893 115.700 -0.183 0.000 2.365 107 S HA -0.213 4.268 4.470 0.018 0.000 0.225 107 S C 1.990 176.622 174.600 0.054 0.000 1.039 107 S CA 1.547 59.740 58.200 -0.011 0.000 1.033 107 S CB -0.066 63.127 63.200 -0.012 0.000 0.887 107 S HN 0.343 nan 8.310 nan 0.000 0.447 108 K N 0.544 120.986 120.400 0.069 0.000 2.025 108 K HA -0.027 4.304 4.320 0.018 0.000 0.207 108 K C 0.858 177.512 176.600 0.090 0.000 1.049 108 K CA 0.914 57.262 56.287 0.101 0.000 0.933 108 K CB -0.112 32.490 32.500 0.170 0.000 0.714 108 K HN 0.273 nan 8.250 nan 0.000 0.438 109 N N 0.914 119.656 118.700 0.070 0.000 2.696 109 N HA 0.061 4.812 4.740 0.018 0.000 0.246 109 N C 0.214 175.678 175.510 -0.077 0.000 1.057 109 N CA -0.220 52.800 53.050 -0.051 0.000 0.867 109 N CB 0.692 39.039 38.487 -0.233 0.000 1.141 109 N HN -0.052 nan 8.380 nan 0.000 0.517 110 L N 1.989 123.199 121.223 -0.022 0.000 2.610 110 L HA 0.195 4.546 4.340 0.018 0.000 0.232 110 L C 2.073 178.950 176.870 0.011 0.000 1.149 110 L CA 0.994 55.844 54.840 0.016 0.000 0.872 110 L CB -1.304 40.755 42.059 0.001 0.000 0.992 110 L HN 0.492 nan 8.230 nan 0.000 0.447 111 T N -2.059 112.436 114.554 -0.098 0.000 2.867 111 T HA -0.185 4.176 4.350 0.018 0.000 0.268 111 T C 1.777 176.346 174.700 -0.218 0.000 1.057 111 T CA 1.475 63.494 62.100 -0.135 0.000 1.136 111 T CB -0.578 68.112 68.868 -0.296 0.000 0.874 111 T HN 0.568 nan 8.240 nan 0.000 0.466 112 H N -0.623 118.377 119.070 -0.116 0.000 2.470 112 H HA 0.137 4.704 4.556 0.018 0.000 0.289 112 H C 1.886 177.146 175.328 -0.112 0.000 1.033 112 H CA 0.812 56.736 56.048 -0.206 0.000 1.331 112 H CB -0.597 28.956 29.762 -0.348 0.000 1.414 112 H HN 0.389 nan 8.280 nan 0.000 0.545 113 F N 1.157 121.013 119.950 -0.156 0.000 2.134 113 F HA -0.176 4.362 4.527 0.018 0.000 0.299 113 F C 1.883 177.531 175.800 -0.253 0.000 1.097 113 F CA 0.869 58.720 58.000 -0.249 0.000 1.264 113 F CB -0.759 38.008 39.000 -0.388 0.000 1.001 113 F HN -0.070 nan 8.300 nan 0.000 0.479 114 F N -1.386 118.643 119.950 0.132 0.000 2.259 114 F HA -0.148 4.391 4.527 0.019 0.000 0.298 114 F C 2.336 178.195 175.800 0.098 0.000 1.088 114 F CA 1.167 59.198 58.000 0.053 0.000 1.358 114 F CB -1.456 37.525 39.000 -0.032 0.000 1.040 114 F HN 0.040 nan 8.300 nan 0.000 0.505 115 Y N 0.682 121.035 120.300 0.089 0.000 2.097 115 Y HA -0.238 4.322 4.550 0.018 0.000 0.282 115 Y C 2.303 178.144 175.900 -0.099 0.000 1.152 115 Y CA 1.613 59.685 58.100 -0.047 0.000 1.136 115 Y CB -0.852 37.493 38.460 -0.191 0.000 0.975 115 Y HN -0.127 nan 8.280 nan 0.000 0.498 116 V N -0.121 119.564 119.914 -0.382 0.000 2.427 116 V HA -0.266 3.865 4.120 0.018 0.000 0.248 116 V C 2.207 178.214 176.094 -0.145 0.000 1.051 116 V CA 1.915 63.978 62.300 -0.396 0.000 1.048 116 V CB -1.118 30.562 31.823 -0.239 0.000 0.666 116 V HN 0.456 nan 8.190 nan 0.000 0.456 117 F N 0.933 120.833 119.950 -0.083 0.000 2.171 117 F HA -0.194 4.343 4.527 0.018 0.000 0.300 117 F C 2.600 178.380 175.800 -0.033 0.000 1.090 117 F CA 2.153 60.146 58.000 -0.012 0.000 1.293 117 F CB -0.295 38.726 39.000 0.035 0.000 1.013 117 F HN 0.171 nan 8.300 nan 0.000 0.486 118 Q N -0.131 119.692 119.800 0.038 0.000 2.050 118 Q HA -0.236 4.115 4.340 0.018 0.000 0.202 118 Q C 2.183 178.098 176.000 -0.141 0.000 0.980 118 Q CA 2.686 58.466 55.803 -0.038 0.000 0.840 118 Q CB -0.498 28.265 28.738 0.041 0.000 0.898 118 Q HN 0.528 nan 8.270 nan 0.000 0.424 119 T N -0.575 113.791 114.554 -0.313 0.000 2.788 119 T HA -0.172 4.189 4.350 0.018 0.000 0.268 119 T C 1.858 176.439 174.700 -0.197 0.000 1.044 119 T CA 1.157 62.996 62.100 -0.435 0.000 1.139 119 T CB -0.348 67.905 68.868 -1.025 0.000 0.867 119 T HN 0.251 nan 8.240 nan 0.000 0.454 120 L N 1.190 122.279 121.223 -0.224 0.000 2.046 120 L HA 0.011 4.363 4.340 0.018 0.000 0.208 120 L C 2.914 179.690 176.870 -0.156 0.000 1.077 120 L CA 1.716 56.457 54.840 -0.164 0.000 0.747 120 L CB -0.845 41.078 42.059 -0.226 0.000 0.896 120 L HN 0.343 nan 8.230 nan 0.000 0.432 121 Q N -0.839 118.802 119.800 -0.265 0.000 2.124 121 Q HA -0.254 4.097 4.340 0.018 0.000 0.202 121 Q C 2.209 178.240 176.000 0.053 0.000 0.977 121 Q CA 1.667 57.374 55.803 -0.160 0.000 0.850 121 Q CB -0.105 28.515 28.738 -0.197 0.000 0.901 121 Q HN 0.533 nan 8.270 nan 0.000 0.429 122 K N 0.431 120.922 120.400 0.152 0.000 2.001 122 K HA -0.211 4.121 4.320 0.018 0.000 0.208 122 K C 2.154 178.983 176.600 0.381 0.000 1.048 122 K CA 1.307 57.814 56.287 0.366 0.000 0.932 122 K CB -0.082 32.694 32.500 0.460 0.000 0.715 122 K HN 0.007 nan 8.250 nan 0.000 0.437 123 Q N 1.190 121.188 119.800 0.329 0.000 2.045 123 Q HA -0.180 4.171 4.340 0.018 0.000 0.206 123 Q C 1.912 177.983 176.000 0.118 0.000 0.991 123 Q CA 1.926 57.865 55.803 0.227 0.000 0.851 123 Q CB -0.490 28.418 28.738 0.284 0.000 0.911 123 Q HN 0.085 nan 8.270 nan 0.000 0.418 124 V N 0.568 120.529 119.914 0.078 0.000 2.282 124 V HA -0.338 3.793 4.120 0.018 0.000 0.249 124 V C 2.412 178.525 176.094 0.032 0.000 1.057 124 V CA 2.269 64.587 62.300 0.029 0.000 1.032 124 V CB -1.054 30.768 31.823 -0.002 0.000 0.645 124 V HN 0.673 nan 8.190 nan 0.000 0.447 125 S N -1.105 114.657 115.700 0.103 0.000 2.387 125 S HA -0.236 4.245 4.470 0.018 0.000 0.226 125 S C 1.962 176.520 174.600 -0.070 0.000 1.026 125 S CA 1.504 59.785 58.200 0.135 0.000 0.972 125 S CB -0.768 62.628 63.200 0.327 0.000 0.814 125 S HN 0.619 nan 8.310 nan 0.000 0.477 126 Y N 2.914 122.962 120.300 -0.420 0.000 2.181 126 Y HA -0.096 4.464 4.550 0.018 0.000 0.288 126 Y C 2.504 178.053 175.900 -0.585 0.000 1.146 126 Y CA 1.477 58.959 58.100 -1.030 0.000 1.164 126 Y CB -0.638 37.186 38.460 -1.060 0.000 0.982 126 Y HN 0.287 nan 8.280 nan 0.000 0.515 127 S N 0.034 115.565 115.700 -0.282 0.000 2.387 127 S HA -0.118 4.363 4.470 0.018 0.000 0.226 127 S C 1.848 176.314 174.600 -0.224 0.000 1.026 127 S CA 0.996 59.030 58.200 -0.276 0.000 0.972 127 S CB -0.413 62.703 63.200 -0.139 0.000 0.814 127 S HN 0.281 nan 8.310 nan 0.000 0.477 128 L N 1.821 122.956 121.223 -0.146 0.000 2.012 128 L HA -0.044 4.307 4.340 0.018 0.000 0.210 128 L C 2.680 179.523 176.870 -0.045 0.000 1.073 128 L CA 1.884 56.702 54.840 -0.037 0.000 0.748 128 L CB -1.820 40.234 42.059 -0.008 0.000 0.891 128 L HN 0.309 nan 8.230 nan 0.000 0.431 129 A N -0.568 122.147 122.820 -0.175 0.000 1.877 129 A HA -0.273 4.058 4.320 0.018 0.000 0.216 129 A C 2.463 179.947 177.584 -0.167 0.000 1.186 129 A CA 2.027 53.972 52.037 -0.153 0.000 0.620 129 A CB -0.514 18.353 19.000 -0.222 0.000 0.822 129 A HN 0.393 nan 8.150 nan 0.000 0.443 130 K N -1.667 118.515 120.400 -0.364 0.000 2.063 130 K HA -0.182 4.149 4.320 0.018 0.000 0.208 130 K C 1.790 178.303 176.600 -0.145 0.000 1.048 130 K CA 1.749 57.826 56.287 -0.350 0.000 0.928 130 K CB -0.351 31.730 32.500 -0.698 0.000 0.713 130 K HN 0.374 nan 8.250 nan 0.000 0.442 131 F N 2.481 122.283 119.950 -0.247 0.000 2.102 131 F HA -0.218 4.320 4.527 0.018 0.000 0.298 131 F C 2.117 177.907 175.800 -0.016 0.000 1.105 131 F CA 1.687 59.613 58.000 -0.123 0.000 1.239 131 F CB -0.672 38.259 39.000 -0.115 0.000 0.991 131 F HN 0.191 nan 8.300 nan 0.000 0.474 132 N N 0.446 119.098 118.700 -0.080 0.000 2.061 132 N HA -0.218 4.533 4.740 0.018 0.000 0.193 132 N C 1.393 176.851 175.510 -0.087 0.000 1.030 132 N CA 2.137 55.105 53.050 -0.137 0.000 0.856 132 N CB -0.387 38.080 38.487 -0.034 0.000 1.023 132 N HN 0.299 nan 8.380 nan 0.000 0.424 133 D N -0.303 120.112 120.400 0.025 0.000 2.162 133 D HA -0.053 4.598 4.640 0.018 0.000 0.203 133 D C 1.696 178.075 176.300 0.133 0.000 0.967 133 D CA 0.494 54.549 54.000 0.091 0.000 0.840 133 D CB -0.560 40.328 40.800 0.146 0.000 0.972 133 D HN 0.264 nan 8.370 nan 0.000 0.482 134 F N 1.189 121.090 119.950 -0.083 0.000 2.333 134 F HA -0.069 4.468 4.527 0.018 0.000 0.300 134 F C 2.507 178.239 175.800 -0.113 0.000 1.083 134 F CA 0.611 58.571 58.000 -0.067 0.000 1.395 134 F CB -0.209 38.772 39.000 -0.032 0.000 1.056 134 F HN -0.133 nan 8.300 nan 0.000 0.529 135 S N -0.259 115.405 115.700 -0.059 0.000 2.427 135 S HA 0.168 4.649 4.470 0.018 0.000 0.224 135 S C 0.937 175.472 174.600 -0.107 0.000 1.047 135 S CA -0.039 58.054 58.200 -0.177 0.000 0.953 135 S CB -0.266 62.646 63.200 -0.481 0.000 0.824 135 S HN 0.268 nan 8.310 nan 0.000 0.502 136 I N 0.271 120.787 120.570 -0.088 0.000 2.662 136 I HA 0.350 4.531 4.170 0.018 0.000 0.291 136 I C -0.169 175.942 176.117 -0.010 0.000 1.046 136 I CA -0.517 60.755 61.300 -0.048 0.000 1.361 136 I CB 0.282 38.255 38.000 -0.046 0.000 1.429 136 I HN 0.078 nan 8.210 nan 0.000 0.558 137 N N 2.991 121.698 118.700 0.011 0.000 2.753 137 N HA -0.204 4.547 4.740 0.018 0.000 0.251 137 N C 0.843 176.358 175.510 0.007 0.000 1.097 137 N CA 1.154 54.236 53.050 0.053 0.000 0.786 137 N CB -1.867 36.723 38.487 0.172 0.000 1.137 137 N HN 1.332 nan 8.380 nan 0.000 0.566 138 G N 0.875 109.665 108.800 -0.016 0.000 2.684 138 G HA2 -0.466 3.505 3.960 0.018 0.000 0.342 138 G HA3 -0.466 3.505 3.960 0.018 0.000 0.342 138 G C 0.961 175.816 174.900 -0.075 0.000 1.316 138 G CA 1.648 46.729 45.100 -0.031 0.000 0.994 138 G HN 0.454 nan 8.290 nan 0.000 0.541 139 K N -0.152 120.205 120.400 -0.072 0.000 2.243 139 K HA 0.366 4.697 4.320 0.018 0.000 0.201 139 K C 2.554 179.062 176.600 -0.152 0.000 1.051 139 K CA 1.188 57.414 56.287 -0.102 0.000 0.970 139 K CB -0.360 32.108 32.500 -0.053 0.000 0.755 139 K HN 0.435 nan 8.250 nan 0.000 0.465 140 L N -0.413 120.720 121.223 -0.151 0.000 1.970 140 L HA -0.158 4.193 4.340 0.018 0.000 0.212 140 L C 2.006 178.687 176.870 -0.316 0.000 1.071 140 L CA 2.033 56.733 54.840 -0.233 0.000 0.751 140 L CB -0.792 41.116 42.059 -0.251 0.000 0.889 140 L HN 0.399 nan 8.230 nan 0.000 0.432 141 G N -1.828 106.827 108.800 -0.243 0.000 2.448 141 G HA2 -0.217 3.754 3.960 0.018 0.000 0.219 141 G HA3 -0.217 3.754 3.960 0.018 0.000 0.219 141 G C 1.588 176.297 174.900 -0.319 0.000 1.127 141 G CA 0.836 45.843 45.100 -0.155 0.000 0.766 141 G HN 0.448 nan 8.290 nan 0.000 0.552 142 S N 0.425 115.835 115.700 -0.483 0.000 2.355 142 S HA -0.047 4.434 4.470 0.018 0.000 0.222 142 S C 2.290 176.480 174.600 -0.683 0.000 1.031 142 S CA 0.690 58.293 58.200 -0.996 0.000 0.993 142 S CB -0.113 62.661 63.200 -0.710 0.000 0.859 142 S HN 0.235 nan 8.310 nan 0.000 0.453 143 I N 1.510 121.868 120.570 -0.353 0.000 2.179 143 I HA -0.171 4.010 4.170 0.018 0.000 0.242 143 I C 2.497 178.518 176.117 -0.160 0.000 1.088 143 I CA 0.912 62.086 61.300 -0.210 0.000 1.357 143 I CB -1.776 36.129 38.000 -0.160 0.000 1.051 143 I HN 0.336 nan 8.210 nan 0.000 0.409 144 C N 0.609 119.816 119.300 -0.155 0.000 2.413 144 C HA -0.146 4.325 4.460 0.018 0.000 0.276 144 C C 3.202 178.197 174.990 0.008 0.000 1.248 144 C CA 1.256 60.245 59.018 -0.048 0.000 1.742 144 C CB -1.047 26.676 27.740 -0.029 0.000 2.017 144 C HN 0.526 nan 8.230 nan 0.000 0.481 145 S N 0.008 115.680 115.700 -0.046 0.000 2.355 145 S HA -0.211 4.270 4.470 0.018 0.000 0.222 145 S C 1.852 176.570 174.600 0.197 0.000 1.031 145 S CA 1.516 59.772 58.200 0.093 0.000 0.993 145 S CB -0.422 62.828 63.200 0.083 0.000 0.859 145 S HN 0.639 nan 8.310 nan 0.000 0.453 146 Q N 1.300 121.178 119.800 0.130 0.000 2.079 146 Q HA 0.084 4.435 4.340 0.018 0.000 0.200 146 Q C 1.939 177.993 176.000 0.089 0.000 0.974 146 Q CA 1.254 57.185 55.803 0.213 0.000 0.840 146 Q CB -0.523 28.342 28.738 0.212 0.000 0.898 146 Q HN 0.516 nan 8.270 nan 0.000 0.430 147 L N -0.232 120.992 121.223 0.002 0.000 2.083 147 L HA -0.179 4.172 4.340 0.018 0.000 0.209 147 L C 2.357 179.222 176.870 -0.009 0.000 1.083 147 L CA 0.970 55.783 54.840 -0.045 0.000 0.752 147 L CB -0.555 41.459 42.059 -0.075 0.000 0.899 147 L HN 0.300 nan 8.230 nan 0.000 0.433 148 L N -0.011 121.242 121.223 0.050 0.000 2.017 148 L HA -0.214 4.138 4.340 0.018 0.000 0.208 148 L C 2.487 179.424 176.870 0.111 0.000 1.073 148 L CA 1.435 56.313 54.840 0.063 0.000 0.745 148 L CB -0.103 42.067 42.059 0.184 0.000 0.894 148 L HN 0.077 nan 8.230 nan 0.000 0.432 149 I N -0.833 119.880 120.570 0.237 0.000 2.208 149 I HA -0.327 3.854 4.170 0.018 0.000 0.245 149 I C 2.097 178.294 176.117 0.134 0.000 1.097 149 I CA 1.046 62.535 61.300 0.315 0.000 1.363 149 I CB -0.197 38.054 38.000 0.419 0.000 1.051 149 I HN 0.274 nan 8.210 nan 0.000 0.413 150 L N -0.209 121.059 121.223 0.075 0.000 2.179 150 L HA -0.083 4.269 4.340 0.018 0.000 0.208 150 L C 2.538 179.418 176.870 0.015 0.000 1.096 150 L CA 1.762 56.647 54.840 0.075 0.000 0.779 150 L CB -1.094 40.944 42.059 -0.034 0.000 0.922 150 L HN 0.199 nan 8.230 nan 0.000 0.443 151 T N -1.773 112.729 114.554 -0.086 0.000 2.708 151 T HA -0.207 4.154 4.350 0.018 0.000 0.266 151 T C 1.784 176.334 174.700 -0.251 0.000 1.037 151 T CA 1.532 63.522 62.100 -0.184 0.000 1.146 151 T CB -0.403 68.302 68.868 -0.272 0.000 0.865 151 T HN 0.114 nan 8.240 nan 0.000 0.435 152 Y N 0.999 121.137 120.300 -0.270 0.000 2.133 152 Y HA -0.059 4.500 4.550 0.016 0.000 0.287 152 Y C 2.663 178.361 175.900 -0.336 0.000 1.134 152 Y CA 0.320 58.176 58.100 -0.407 0.000 1.133 152 Y CB -0.882 37.022 38.460 -0.927 0.000 0.987 152 Y HN -0.012 nan 8.280 nan 0.000 0.502 153 V N -1.899 117.897 119.914 -0.196 0.000 2.379 153 V HA -0.252 3.879 4.120 0.018 0.000 0.245 153 V C 1.114 176.835 176.094 -0.621 0.000 1.044 153 V CA 1.823 63.875 62.300 -0.413 0.000 1.036 153 V CB -0.593 30.891 31.823 -0.564 0.000 0.664 153 V HN 0.383 nan 8.190 nan 0.000 0.453 154 Y N -0.071 120.192 120.300 -0.061 0.000 2.445 154 Y HA 0.528 5.090 4.550 0.020 0.000 0.247 154 Y C 1.574 177.422 175.900 -0.088 0.000 1.129 154 Y CA -0.298 57.757 58.100 -0.075 0.000 1.251 154 Y CB -0.333 38.062 38.460 -0.109 0.000 1.176 154 Y HN 0.209 nan 8.280 nan 0.000 0.522 155 G N 0.945 109.735 108.800 -0.016 0.000 2.651 155 G HA2 0.410 4.381 3.960 0.018 0.000 0.260 155 G HA3 0.410 4.381 3.960 0.018 0.000 0.260 155 G C -0.735 174.131 174.900 -0.057 0.000 1.216 155 G CA -0.341 44.722 45.100 -0.061 0.000 0.913 155 G HN 0.077 nan 8.290 nan 0.000 0.535 156 K N -0.180 120.178 120.400 -0.070 0.000 2.570 156 K HA 0.135 4.466 4.320 0.018 0.000 0.256 156 K C -0.876 175.697 176.600 -0.045 0.000 0.939 156 K CA -0.647 55.610 56.287 -0.050 0.000 0.833 156 K CB 1.723 34.199 32.500 -0.041 0.000 1.318 156 K HN 0.469 nan 8.250 nan 0.000 0.433 157 E N 1.408 121.590 120.200 -0.030 0.000 2.392 157 E HA 0.083 4.444 4.350 0.018 0.000 0.264 157 E C -0.408 176.197 176.600 0.009 0.000 1.024 157 E CA 0.479 56.870 56.400 -0.014 0.000 0.903 157 E CB 1.598 31.288 29.700 -0.017 0.000 0.963 157 E HN 0.596 nan 8.360 nan 0.000 0.432 158 T N 1.825 116.400 114.554 0.035 0.000 3.097 158 T HA 0.268 4.629 4.350 0.018 0.000 0.332 158 T C -2.344 172.391 174.700 0.059 0.000 1.269 158 T CA -1.526 60.615 62.100 0.069 0.000 1.076 158 T CB 1.259 70.218 68.868 0.151 0.000 1.209 158 T HN -0.008 nan 8.240 nan 0.000 0.474 159 P HA 0.001 nan 4.420 nan 0.000 0.219 159 P C 0.341 177.639 177.300 -0.004 0.000 1.144 159 P CA 1.143 64.249 63.100 0.010 0.000 0.806 159 P CB 0.158 31.858 31.700 -0.000 0.000 0.771 160 D N -1.704 118.696 120.400 -0.002 0.000 2.559 160 D HA 0.396 5.047 4.640 0.018 0.000 0.234 160 D C 0.815 177.113 176.300 -0.003 0.000 1.226 160 D CA 0.152 54.112 54.000 -0.066 0.000 0.830 160 D CB 0.047 40.720 40.800 -0.211 0.000 1.028 160 D HN 0.074 nan 8.370 nan 0.000 0.492 161 G N -0.006 108.842 108.800 0.080 0.000 2.236 161 G HA2 -0.048 3.923 3.960 0.018 0.000 0.231 161 G HA3 -0.048 3.923 3.960 0.018 0.000 0.231 161 G C -1.202 173.768 174.900 0.116 0.000 1.334 161 G CA -0.799 44.372 45.100 0.118 0.000 1.137 161 G HN 0.094 nan 8.290 nan 0.000 0.482 162 I N 1.503 122.133 120.570 0.101 0.000 2.382 162 I HA 0.377 4.559 4.170 0.018 0.000 0.285 162 I C 0.258 176.334 176.117 -0.069 0.000 1.007 162 I CA -0.553 60.750 61.300 0.005 0.000 1.142 162 I CB 1.804 39.768 38.000 -0.060 0.000 1.289 162 I HN 0.469 nan 8.210 nan 0.000 0.453 163 K N 7.005 127.281 120.400 -0.205 0.000 2.322 163 K HA 0.434 4.765 4.320 0.018 0.000 0.283 163 K C -0.509 175.911 176.600 -0.301 0.000 1.042 163 K CA -0.386 55.557 56.287 -0.572 0.000 0.958 163 K CB 0.767 32.868 32.500 -0.666 0.000 0.984 163 K HN 0.551 nan 8.250 nan 0.000 0.473 164 I N 4.688 125.101 120.570 -0.262 0.000 2.322 164 I HA -0.005 4.176 4.170 0.018 0.000 0.292 164 I C 0.840 176.895 176.117 -0.103 0.000 1.060 164 I CA -0.299 60.937 61.300 -0.107 0.000 1.309 164 I CB 1.015 38.992 38.000 -0.037 0.000 1.415 164 I HN 0.671 nan 8.210 nan 0.000 0.492 165 T N 5.163 119.686 114.554 -0.051 0.000 4.099 165 T HA 0.324 4.685 4.350 0.018 0.000 0.223 165 T C -0.011 174.657 174.700 -0.053 0.000 0.968 165 T CA -0.278 61.796 62.100 -0.043 0.000 0.966 165 T CB -0.780 68.093 68.868 0.007 0.000 1.328 165 T HN 0.331 nan 8.240 nan 0.000 0.783 166 L N 1.961 123.135 121.223 -0.083 0.000 2.301 166 L HA 0.344 4.695 4.340 0.018 0.000 0.278 166 L C 0.743 177.588 176.870 -0.042 0.000 1.022 166 L CA -0.805 53.963 54.840 -0.121 0.000 0.854 166 L CB 1.127 43.068 42.059 -0.196 0.000 1.226 166 L HN 0.270 nan 8.230 nan 0.000 0.429 167 D N 1.534 121.915 120.400 -0.032 0.000 2.239 167 D HA -0.190 4.461 4.640 0.018 0.000 0.202 167 D C 0.842 177.155 176.300 0.021 0.000 0.993 167 D CA 1.717 55.715 54.000 -0.005 0.000 0.874 167 D CB 0.395 41.197 40.800 0.003 0.000 0.922 167 D HN 0.662 nan 8.370 nan 0.000 0.464 168 N N -0.634 118.086 118.700 0.034 0.000 2.269 168 N HA 0.147 4.898 4.740 0.018 0.000 0.236 168 N C -0.294 175.288 175.510 0.120 0.000 1.101 168 N CA -0.534 52.559 53.050 0.072 0.000 1.155 168 N CB 0.355 38.886 38.487 0.073 0.000 1.526 168 N HN -0.118 nan 8.380 nan 0.000 0.582 169 L N 1.803 123.097 121.223 0.118 0.000 3.546 169 L HA -0.149 4.202 4.340 0.018 0.000 0.668 169 L C -0.385 176.648 176.870 0.272 0.000 1.139 169 L CA 0.332 55.272 54.840 0.166 0.000 1.122 169 L CB -2.197 39.960 42.059 0.164 0.000 1.545 169 L HN 0.551 nan 8.230 nan 0.000 0.851 170 T N 0.950 115.610 114.554 0.176 0.000 2.874 170 T HA 0.476 4.837 4.350 0.018 0.000 0.281 170 T C 1.582 176.348 174.700 0.110 0.000 0.994 170 T CA -0.286 61.904 62.100 0.151 0.000 1.015 170 T CB 1.098 70.010 68.868 0.073 0.000 1.028 170 T HN 0.373 nan 8.240 nan 0.000 0.523 171 M N 0.333 119.983 119.600 0.084 0.000 2.108 171 M HA -0.135 4.356 4.480 0.018 0.000 0.261 171 M C 2.379 178.628 176.300 -0.086 0.000 1.066 171 M CA 1.774 57.089 55.300 0.025 0.000 1.107 171 M CB -1.488 31.108 32.600 -0.006 0.000 1.356 171 M HN 0.896 nan 8.290 nan 0.000 0.406 172 Q N -0.195 119.513 119.800 -0.152 0.000 2.167 172 Q HA -0.204 4.147 4.340 0.018 0.000 0.202 172 Q C 1.834 177.468 176.000 -0.609 0.000 0.970 172 Q CA 1.301 56.874 55.803 -0.383 0.000 0.855 172 Q CB 0.177 28.703 28.738 -0.354 0.000 0.911 172 Q HN 0.312 nan 8.270 nan 0.000 0.438 173 E N 0.561 120.604 120.200 -0.262 0.000 2.047 173 E HA -0.125 4.236 4.350 0.018 0.000 0.191 173 E C 1.911 178.513 176.600 0.003 0.000 0.987 173 E CA 0.951 57.310 56.400 -0.068 0.000 0.799 173 E CB -0.290 29.464 29.700 0.090 0.000 0.752 173 E HN 0.375 nan 8.360 nan 0.000 0.449 174 L N -0.510 120.699 121.223 -0.023 0.000 2.043 174 L HA -0.174 4.177 4.340 0.018 0.000 0.212 174 L C 2.411 179.282 176.870 0.001 0.000 1.075 174 L CA 1.477 56.312 54.840 -0.008 0.000 0.752 174 L CB -0.844 41.163 42.059 -0.086 0.000 0.891 174 L HN 0.299 nan 8.230 nan 0.000 0.432 175 G N -1.134 107.618 108.800 -0.080 0.000 2.418 175 G HA2 -0.287 3.684 3.960 0.018 0.000 0.217 175 G HA3 -0.287 3.684 3.960 0.018 0.000 0.217 175 G C 1.274 176.217 174.900 0.072 0.000 1.158 175 G CA 0.518 45.588 45.100 -0.050 0.000 0.771 175 G HN 0.241 nan 8.290 nan 0.000 0.545 176 Y N 1.862 122.193 120.300 0.052 0.000 2.256 176 Y HA -0.091 4.470 4.550 0.018 0.000 0.288 176 Y C 3.184 179.121 175.900 0.062 0.000 1.155 176 Y CA 0.796 58.924 58.100 0.047 0.000 1.203 176 Y CB -0.684 37.794 38.460 0.030 0.000 0.980 176 Y HN 0.176 nan 8.280 nan 0.000 0.530 177 S N -0.616 115.225 115.700 0.234 0.000 2.395 177 S HA -0.040 4.441 4.470 0.018 0.000 0.225 177 S C 1.176 175.959 174.600 0.304 0.000 1.027 177 S CA 0.581 58.915 58.200 0.224 0.000 0.965 177 S CB -0.413 62.943 63.200 0.260 0.000 0.812 177 S HN 0.452 nan 8.310 nan 0.000 0.482 178 S N 0.729 116.576 115.700 0.245 0.000 2.681 178 S HA 0.543 5.024 4.470 0.018 0.000 0.270 178 S C 0.964 175.673 174.600 0.181 0.000 1.209 178 S CA -0.345 57.987 58.200 0.219 0.000 0.988 178 S CB 0.887 64.121 63.200 0.057 0.000 1.006 178 S HN 0.264 nan 8.310 nan 0.000 0.558 179 G N -0.257 108.635 108.800 0.154 0.000 3.424 179 G HA2 0.317 4.288 3.960 0.018 0.000 0.263 179 G HA3 0.317 4.288 3.960 0.018 0.000 0.263 179 G C -0.013 174.953 174.900 0.110 0.000 1.310 179 G CA -0.454 44.726 45.100 0.133 0.000 1.089 179 G HN 0.651 nan 8.290 nan 0.000 0.534 180 I N 1.443 122.074 120.570 0.102 0.000 2.322 180 I HA 0.228 4.409 4.170 0.018 0.000 0.292 180 I C 1.473 177.646 176.117 0.093 0.000 1.060 180 I CA -0.656 60.695 61.300 0.086 0.000 1.309 180 I CB 1.668 39.698 38.000 0.050 0.000 1.415 180 I HN 0.141 nan 8.210 nan 0.000 0.492 181 A N 6.192 129.070 122.820 0.096 0.000 1.855 181 A HA -0.005 4.326 4.320 0.018 0.000 0.213 181 A C 1.090 178.650 177.584 -0.040 0.000 1.195 181 A CA 0.786 52.842 52.037 0.032 0.000 0.610 181 A CB -0.233 18.757 19.000 -0.017 0.000 0.837 181 A HN 0.654 nan 8.150 nan 0.000 0.444 182 H N 0.344 119.429 119.070 0.024 0.000 2.722 182 H HA 0.195 4.762 4.556 0.018 0.000 0.328 182 H C 0.658 175.978 175.328 -0.014 0.000 1.067 182 H CA 0.284 56.337 56.048 0.008 0.000 1.447 182 H CB 1.256 31.021 29.762 0.004 0.000 1.469 182 H HN 0.317 nan 8.280 nan 0.000 0.544 183 S N 2.105 117.842 115.700 0.062 0.000 2.481 183 S HA -0.136 4.345 4.470 0.018 0.000 0.231 183 S C 2.182 176.792 174.600 0.016 0.000 0.996 183 S CA 1.000 59.202 58.200 0.002 0.000 0.942 183 S CB 0.067 63.249 63.200 -0.030 0.000 0.768 183 S HN 0.749 nan 8.310 nan 0.000 0.520 184 S N 1.815 117.545 115.700 0.051 0.000 2.436 184 S HA 0.172 4.653 4.470 0.018 0.000 0.228 184 S C 1.999 176.605 174.600 0.008 0.000 1.014 184 S CA 0.587 58.801 58.200 0.024 0.000 0.950 184 S CB -0.345 62.873 63.200 0.029 0.000 0.784 184 S HN 0.441 nan 8.310 nan 0.000 0.504 185 A N 1.779 124.616 122.820 0.028 0.000 1.902 185 A HA 0.063 4.395 4.320 0.018 0.000 0.217 185 A C 2.372 179.951 177.584 -0.010 0.000 1.181 185 A CA 1.679 53.718 52.037 0.003 0.000 0.623 185 A CB -1.165 17.850 19.000 0.026 0.000 0.818 185 A HN 0.447 nan 8.150 nan 0.000 0.443 186 V N 0.146 120.056 119.914 -0.006 0.000 2.343 186 V HA -0.239 3.892 4.120 0.018 0.000 0.247 186 V C 2.778 178.859 176.094 -0.022 0.000 1.051 186 V CA 2.341 64.627 62.300 -0.024 0.000 1.036 186 V CB -0.898 30.905 31.823 -0.033 0.000 0.654 186 V HN 0.577 nan 8.190 nan 0.000 0.451 187 S N -0.487 115.202 115.700 -0.019 0.000 2.383 187 S HA -0.258 4.223 4.470 0.018 0.000 0.229 187 S C 2.072 176.657 174.600 -0.025 0.000 1.030 187 S CA 1.812 59.998 58.200 -0.023 0.000 1.002 187 S CB -0.429 62.754 63.200 -0.028 0.000 0.829 187 S HN 0.562 nan 8.310 nan 0.000 0.467 188 R N 0.964 121.448 120.500 -0.027 0.000 2.073 188 R HA -0.078 4.273 4.340 0.018 0.000 0.234 188 R C 2.048 178.328 176.300 -0.034 0.000 1.134 188 R CA 1.446 57.528 56.100 -0.031 0.000 0.952 188 R CB -0.345 29.935 30.300 -0.033 0.000 0.850 188 R HN 0.291 nan 8.270 nan 0.000 0.433 189 I N 0.998 121.545 120.570 -0.038 0.000 2.226 189 I HA -0.261 3.920 4.170 0.018 0.000 0.245 189 I C 2.354 178.448 176.117 -0.039 0.000 1.100 189 I CA 1.161 62.431 61.300 -0.050 0.000 1.374 189 I CB -0.812 37.150 38.000 -0.064 0.000 1.057 189 I HN 0.220 nan 8.210 nan 0.000 0.413 190 I N 1.148 121.708 120.570 -0.017 0.000 2.252 190 I HA -0.247 3.934 4.170 0.018 0.000 0.245 190 I C 2.823 178.945 176.117 0.008 0.000 1.102 190 I CA 1.589 62.902 61.300 0.021 0.000 1.385 190 I CB -0.495 37.548 38.000 0.071 0.000 1.064 190 I HN 0.243 nan 8.210 nan 0.000 0.414 191 S N -0.170 115.521 115.700 -0.014 0.000 2.368 191 S HA -0.137 4.344 4.470 0.018 0.000 0.224 191 S C 2.050 176.630 174.600 -0.032 0.000 1.029 191 S CA 0.629 58.816 58.200 -0.023 0.000 0.988 191 S CB -0.369 62.814 63.200 -0.029 0.000 0.838 191 S HN 0.245 nan 8.310 nan 0.000 0.462 192 K N 1.532 121.909 120.400 -0.039 0.000 2.147 192 K HA 0.137 4.468 4.320 0.018 0.000 0.205 192 K C 2.019 178.571 176.600 -0.080 0.000 1.049 192 K CA 0.870 57.126 56.287 -0.051 0.000 0.936 192 K CB -0.707 31.764 32.500 -0.048 0.000 0.722 192 K HN 0.461 nan 8.250 nan 0.000 0.446 193 L N 0.564 121.739 121.223 -0.081 0.000 2.313 193 L HA -0.043 4.308 4.340 0.018 0.000 0.214 193 L C 2.516 179.331 176.870 -0.092 0.000 1.119 193 L CA 0.645 55.411 54.840 -0.122 0.000 0.809 193 L CB -0.202 41.806 42.059 -0.085 0.000 0.933 193 L HN 0.009 nan 8.230 nan 0.000 0.449 194 K N 0.875 121.249 120.400 -0.043 0.000 2.031 194 K HA -0.174 4.157 4.320 0.018 0.000 0.205 194 K C 2.134 178.707 176.600 -0.044 0.000 1.049 194 K CA 1.742 58.015 56.287 -0.023 0.000 0.939 194 K CB -0.101 32.398 32.500 -0.002 0.000 0.717 194 K HN 0.493 nan 8.250 nan 0.000 0.438 195 Q N 0.293 120.063 119.800 -0.049 0.000 2.152 195 Q HA -0.159 4.192 4.340 0.018 0.000 0.206 195 Q C 1.011 176.973 176.000 -0.062 0.000 0.985 195 Q CA 1.792 57.566 55.803 -0.048 0.000 0.863 195 Q CB -0.331 28.381 28.738 -0.043 0.000 0.904 195 Q HN 0.301 nan 8.270 nan 0.000 0.422 196 E N 0.204 120.346 120.200 -0.096 0.000 2.445 196 E HA 0.027 4.388 4.350 0.018 0.000 0.189 196 E C -0.466 176.060 176.600 -0.124 0.000 1.069 196 E CA -0.134 56.192 56.400 -0.124 0.000 0.871 196 E CB 0.299 29.876 29.700 -0.205 0.000 0.991 196 E HN 0.183 nan 8.360 nan 0.000 0.481 197 K N -1.390 118.956 120.400 -0.090 0.000 3.281 197 K HA -0.196 4.135 4.320 0.018 0.000 0.295 197 K C 0.619 177.178 176.600 -0.069 0.000 1.233 197 K CA 0.506 56.755 56.287 -0.064 0.000 0.866 197 K CB -2.184 30.288 32.500 -0.048 0.000 1.265 197 K HN 0.067 nan 8.250 nan 0.000 0.482 198 V N -0.040 119.806 119.914 -0.113 0.000 2.302 198 V HA 0.039 4.170 4.120 0.018 0.000 0.243 198 V C 1.442 177.526 176.094 -0.017 0.000 1.036 198 V CA 1.777 64.012 62.300 -0.108 0.000 1.020 198 V CB -0.396 31.282 31.823 -0.241 0.000 0.657 198 V HN 0.491 nan 8.190 nan 0.000 0.453 199 I N -2.248 118.327 120.570 0.009 0.000 2.910 199 I HA 0.773 4.954 4.170 0.018 0.000 0.310 199 I C -0.928 175.247 176.117 0.097 0.000 1.043 199 I CA -0.727 60.629 61.300 0.094 0.000 1.053 199 I CB 2.253 40.352 38.000 0.165 0.000 1.242 199 I HN -0.169 nan 8.210 nan 0.000 0.452 200 V N 2.665 122.671 119.914 0.153 0.000 3.078 200 V HA 0.430 4.561 4.120 0.018 0.000 0.311 200 V C -1.622 174.585 176.094 0.189 0.000 1.138 200 V CA -0.659 61.705 62.300 0.106 0.000 1.007 200 V CB 2.212 34.032 31.823 -0.005 0.000 1.045 200 V HN 0.731 nan 8.190 nan 0.000 0.432 201 Y N 3.626 123.898 120.300 -0.045 0.000 2.327 201 Y HA 0.681 5.242 4.550 0.019 0.000 0.325 201 Y C -0.336 175.501 175.900 -0.105 0.000 0.999 201 Y CA -0.586 57.435 58.100 -0.132 0.000 1.195 201 Y CB 1.076 39.353 38.460 -0.304 0.000 1.132 201 Y HN 0.725 nan 8.280 nan 0.000 0.455 202 K N 3.732 123.900 120.400 -0.387 0.000 2.551 202 K HA 0.435 4.766 4.320 0.018 0.000 0.269 202 K C -0.501 175.941 176.600 -0.265 0.000 0.949 202 K CA -1.070 55.027 56.287 -0.317 0.000 0.849 202 K CB 1.771 34.124 32.500 -0.245 0.000 1.411 202 K HN 0.696 nan 8.250 nan 0.000 0.432 203 N N 0.189 118.764 118.700 -0.208 0.000 2.967 203 N HA -0.208 4.543 4.740 0.018 0.000 0.241 203 N C -1.054 174.348 175.510 -0.180 0.000 0.983 203 N CA 0.769 53.747 53.050 -0.120 0.000 0.918 203 N CB -0.700 37.790 38.487 0.005 0.000 1.109 203 N HN 0.785 nan 8.380 nan 0.000 0.567 204 S N -1.679 113.824 115.700 -0.327 0.000 3.586 204 S HA -0.198 4.283 4.470 0.018 0.000 0.309 204 S C -0.367 174.011 174.600 -0.370 0.000 1.195 204 S CA 1.094 59.130 58.200 -0.273 0.000 0.895 204 S CB -1.897 61.275 63.200 -0.046 0.000 0.983 204 S HN 0.569 nan 8.310 nan 0.000 0.563 205 C N 0.591 119.479 119.300 -0.686 0.000 2.797 205 C HA 0.723 5.194 4.460 0.018 0.000 0.306 205 C C -0.117 174.592 174.990 -0.469 0.000 1.207 205 C CA -0.961 57.825 59.018 -0.387 0.000 1.507 205 C CB 0.925 28.509 27.740 -0.260 0.000 2.028 205 C HN 0.464 nan 8.230 nan 0.000 0.475 206 F N 1.969 121.867 119.950 -0.086 0.000 2.384 206 F HA 0.518 5.056 4.527 0.018 0.000 0.338 206 F C -0.103 175.649 175.800 -0.080 0.000 1.103 206 F CA 0.085 58.121 58.000 0.061 0.000 1.157 206 F CB 0.548 39.603 39.000 0.092 0.000 1.167 206 F HN 0.442 nan 8.300 nan 0.000 0.529 207 Y N 1.535 121.916 120.300 0.135 0.000 2.391 207 Y HA 0.530 5.090 4.550 0.018 0.000 0.341 207 Y C -0.241 175.699 175.900 0.066 0.000 0.965 207 Y CA -1.488 56.647 58.100 0.057 0.000 1.067 207 Y CB 1.733 40.191 38.460 -0.004 0.000 1.199 207 Y HN 0.436 nan 8.280 nan 0.000 0.450 208 V N 1.782 121.786 119.914 0.151 0.000 2.612 208 V HA 0.530 4.661 4.120 0.018 0.000 0.301 208 V C -0.170 175.961 176.094 0.061 0.000 1.046 208 V CA -0.307 62.044 62.300 0.084 0.000 0.946 208 V CB 2.001 33.837 31.823 0.021 0.000 1.003 208 V HN 0.972 nan 8.190 nan 0.000 0.459 209 Q N 2.244 122.067 119.800 0.039 0.000 2.126 209 Q HA 0.296 4.647 4.340 0.018 0.000 0.233 209 Q C 0.002 176.008 176.000 0.011 0.000 0.788 209 Q CA -0.059 55.756 55.803 0.020 0.000 0.968 209 Q CB 0.682 29.428 28.738 0.014 0.000 1.163 209 Q HN 0.820 nan 8.270 nan 0.000 0.471 210 N N 1.352 120.065 118.700 0.021 0.000 2.765 210 N HA 0.070 4.821 4.740 0.018 0.000 0.277 210 N C 0.388 175.946 175.510 0.081 0.000 1.750 210 N CA -0.046 53.035 53.050 0.050 0.000 0.827 210 N CB 0.930 39.453 38.487 0.061 0.000 1.200 210 N HN 0.101 nan 8.380 nan 0.000 0.494 211 L N 1.445 122.682 121.223 0.023 0.000 2.103 211 L HA -0.176 4.175 4.340 0.018 0.000 0.215 211 L C 1.199 178.096 176.870 0.046 0.000 1.080 211 L CA 2.001 56.836 54.840 -0.009 0.000 0.764 211 L CB -0.431 41.570 42.059 -0.097 0.000 0.890 211 L HN 0.302 nan 8.230 nan 0.000 0.435 212 D N -1.968 118.468 120.400 0.061 0.000 2.158 212 D HA -0.272 4.379 4.640 0.018 0.000 0.197 212 D C 1.946 178.316 176.300 0.116 0.000 0.995 212 D CA 1.643 55.690 54.000 0.078 0.000 0.846 212 D CB -0.260 40.580 40.800 0.067 0.000 0.941 212 D HN 0.555 nan 8.370 nan 0.000 0.456 213 Y N 0.919 121.250 120.300 0.051 0.000 2.089 213 Y HA -0.167 4.393 4.550 0.018 0.000 0.282 213 Y C 2.129 178.123 175.900 0.157 0.000 1.139 213 Y CA 1.417 59.575 58.100 0.097 0.000 1.123 213 Y CB -0.341 38.174 38.460 0.091 0.000 0.980 213 Y HN -0.067 nan 8.280 nan 0.000 0.493 214 L N 0.433 121.844 121.223 0.313 0.000 1.971 214 L HA -0.338 4.013 4.340 0.018 0.000 0.215 214 L C 2.541 179.502 176.870 0.151 0.000 1.072 214 L CA 2.228 57.200 54.840 0.221 0.000 0.758 214 L CB -0.858 41.288 42.059 0.144 0.000 0.889 214 L HN 0.193 nan 8.230 nan 0.000 0.433 215 K N 0.264 120.739 120.400 0.125 0.000 2.189 215 K HA -0.278 4.053 4.320 0.018 0.000 0.207 215 K C 2.273 178.909 176.600 0.061 0.000 1.046 215 K CA 1.766 58.132 56.287 0.132 0.000 0.928 215 K CB -0.107 32.472 32.500 0.130 0.000 0.720 215 K HN 0.153 nan 8.250 nan 0.000 0.458 216 R N -1.047 119.432 120.500 -0.036 0.000 2.153 216 R HA -0.063 4.288 4.340 0.018 0.000 0.218 216 R C 1.337 177.447 176.300 -0.317 0.000 1.072 216 R CA 1.002 56.985 56.100 -0.195 0.000 0.990 216 R CB 0.015 30.119 30.300 -0.327 0.000 0.889 216 R HN 0.271 nan 8.270 nan 0.000 0.452 217 Y N -1.023 119.195 120.300 -0.136 0.000 2.511 217 Y HA 0.235 4.796 4.550 0.018 0.000 0.279 217 Y C 0.626 176.505 175.900 -0.035 0.000 1.157 217 Y CA 0.489 58.524 58.100 -0.108 0.000 1.300 217 Y CB 0.903 39.283 38.460 -0.133 0.000 1.052 217 Y HN 0.064 nan 8.280 nan 0.000 0.529 218 A N -0.036 122.853 122.820 0.116 0.000 3.365 218 A HA 0.337 4.668 4.320 0.018 0.000 0.258 218 A C -2.062 175.614 177.584 0.154 0.000 0.964 218 A CA -0.840 51.286 52.037 0.149 0.000 0.988 218 A CB 0.094 19.215 19.000 0.202 0.000 1.193 218 A HN -0.017 nan 8.150 nan 0.000 0.508 219 P HA -0.070 nan 4.420 nan 0.000 0.217 219 P C 1.249 178.618 177.300 0.115 0.000 1.154 219 P CA 1.038 64.193 63.100 0.092 0.000 0.841 219 P CB 0.413 32.130 31.700 0.028 0.000 0.788 220 K N -0.544 119.913 120.400 0.095 0.000 2.103 220 K HA -0.074 4.257 4.320 0.018 0.000 0.207 220 K C 2.074 178.767 176.600 0.155 0.000 1.048 220 K CA 0.987 57.333 56.287 0.099 0.000 0.930 220 K CB -1.210 31.323 32.500 0.055 0.000 0.716 220 K HN 0.015 nan 8.250 nan 0.000 0.444 221 L N 0.725 122.057 121.223 0.182 0.000 2.044 221 L HA -0.126 4.225 4.340 0.018 0.000 0.205 221 L C 1.831 178.990 176.870 0.481 0.000 1.075 221 L CA 1.808 56.812 54.840 0.273 0.000 0.747 221 L CB -1.079 41.157 42.059 0.294 0.000 0.903 221 L HN 0.243 nan 8.230 nan 0.000 0.435 222 D N -0.602 120.066 120.400 0.448 0.000 2.123 222 D HA -0.249 4.402 4.640 0.018 0.000 0.196 222 D C 2.156 178.643 176.300 0.312 0.000 0.992 222 D CA 1.373 55.664 54.000 0.484 0.000 0.833 222 D CB 0.193 41.242 40.800 0.415 0.000 0.954 222 D HN 0.348 nan 8.370 nan 0.000 0.455 223 E N -1.117 119.209 120.200 0.208 0.000 2.058 223 E HA -0.186 4.175 4.350 0.018 0.000 0.194 223 E C 1.732 178.393 176.600 0.101 0.000 0.997 223 E CA 1.114 57.581 56.400 0.111 0.000 0.801 223 E CB -0.262 29.498 29.700 0.101 0.000 0.746 223 E HN 0.492 nan 8.360 nan 0.000 0.450 224 W N 0.064 121.349 121.300 -0.026 0.000 2.335 224 W HA -0.221 4.452 4.660 0.022 0.000 0.311 224 W C 1.695 178.089 176.519 -0.207 0.000 1.213 224 W CA 1.642 58.909 57.345 -0.129 0.000 1.274 224 W CB -0.475 28.872 29.460 -0.187 0.000 1.148 224 W HN 0.071 nan 8.180 nan 0.000 0.498 225 F N -0.908 119.135 119.950 0.156 0.000 2.126 225 F HA -0.253 4.284 4.527 0.017 0.000 0.299 225 F C 2.310 177.922 175.800 -0.314 0.000 1.096 225 F CA 2.049 59.972 58.000 -0.127 0.000 1.255 225 F CB -1.681 37.211 39.000 -0.181 0.000 0.997 225 F HN -0.057 nan 8.300 nan 0.000 0.479 226 Y N 0.639 120.642 120.300 -0.494 0.000 2.097 226 Y HA -0.235 4.323 4.550 0.013 0.000 0.282 226 Y C 2.130 177.699 175.900 -0.552 0.000 1.152 226 Y CA 1.674 59.239 58.100 -0.892 0.000 1.136 226 Y CB -0.753 37.035 38.460 -1.119 0.000 0.975 226 Y HN -0.010 nan 8.280 nan 0.000 0.498 227 L N -0.685 120.229 121.223 -0.514 0.000 2.131 227 L HA 0.055 4.406 4.340 0.018 0.000 0.206 227 L C 1.528 178.057 176.870 -0.569 0.000 1.087 227 L CA 0.456 54.974 54.840 -0.537 0.000 0.767 227 L CB -0.742 41.109 42.059 -0.346 0.000 0.917 227 L HN 0.215 nan 8.230 nan 0.000 0.441 231 A N 0.948 123.839 122.820 0.118 0.000 1.835 231 A HA 0.048 4.379 4.320 0.018 0.000 0.213 231 A C 2.119 179.792 177.584 0.149 0.000 1.210 231 A CA 2.469 54.581 52.037 0.124 0.000 0.605 231 A CB -1.345 17.702 19.000 0.079 0.000 0.860 231 A HN 0.196 nan 8.150 nan 0.000 0.447 232 T N -1.037 113.603 114.554 0.142 0.000 2.653 232 T HA -0.297 4.064 4.350 0.018 0.000 0.267 232 T C 1.496 176.320 174.700 0.207 0.000 1.037 232 T CA 2.055 64.247 62.100 0.153 0.000 1.159 232 T CB -0.471 68.500 68.868 0.172 0.000 0.859 232 T HN 0.714 nan 8.240 nan 0.000 0.449 233 W N 1.588 122.906 121.300 0.031 0.000 2.379 233 W HA 0.059 4.725 4.660 0.011 0.000 0.307 233 W C 2.525 179.136 176.519 0.154 0.000 1.200 233 W CA 1.033 58.385 57.345 0.012 0.000 1.297 233 W CB -0.747 28.707 29.460 -0.009 0.000 1.140 233 W HN 0.237 nan 8.180 nan 0.000 0.507 234 G N 0.430 109.417 108.800 0.312 0.000 2.448 234 G HA2 -0.265 3.706 3.960 0.018 0.000 0.219 234 G HA3 -0.265 3.706 3.960 0.018 0.000 0.219 234 G C 1.467 176.342 174.900 -0.041 0.000 1.127 234 G CA 0.895 46.054 45.100 0.098 0.000 0.766 234 G HN 0.275 nan 8.290 nan 0.000 0.552 235 K N -0.776 119.631 120.400 0.012 0.000 2.152 235 K HA -0.048 4.283 4.320 0.018 0.000 0.206 235 K C 1.288 177.847 176.600 -0.067 0.000 1.048 235 K CA 0.779 57.060 56.287 -0.010 0.000 0.933 235 K CB -0.070 32.441 32.500 0.018 0.000 0.721 235 K HN 0.258 nan 8.250 nan 0.000 0.447 236 L N 0.213 121.365 121.223 -0.118 0.000 2.857 236 L HA 0.175 4.526 4.340 0.018 0.000 0.249 236 L C -0.108 176.600 176.870 -0.269 0.000 1.172 236 L CA 0.119 54.856 54.840 -0.171 0.000 0.980 236 L CB 0.041 41.977 42.059 -0.204 0.000 1.299 236 L HN 0.025 nan 8.230 nan 0.000 0.535 237 N N 0.000 118.466 118.700 -0.391 0.000 1.763 237 N HA 0.000 4.751 4.740 0.018 0.000 0.220 237 N CA 0.000 52.745 53.050 -0.509 0.000 0.885 237 N CB 0.000 37.725 38.487 -1.269 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667