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 1tar_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAKNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.055 174.600 -0.909 0.000 1.055 3 S CA 0.000 57.758 58.200 -0.738 0.000 1.107 3 S CB 0.000 62.934 63.200 -0.443 0.000 0.593 4 S N 0.906 116.317 115.700 -0.482 0.000 3.365 4 S HA -0.285 4.191 4.470 0.010 0.000 0.377 4 S C 0.643 175.043 174.600 -0.333 0.000 1.043 4 S CA 1.530 59.549 58.200 -0.301 0.000 1.101 4 S CB -2.562 60.516 63.200 -0.204 0.000 0.900 4 S HN 0.674 nan 8.310 nan 0.000 0.480 5 W N 0.068 121.115 121.300 -0.422 0.000 2.338 5 W HA 0.076 4.741 4.660 0.009 0.000 0.304 5 W C 1.957 178.064 176.519 -0.687 0.000 1.212 5 W CA 0.782 57.646 57.345 -0.801 0.000 1.264 5 W CB -0.439 28.032 29.460 -1.649 0.000 1.142 5 W HN 0.670 nan 8.180 nan 0.000 0.512 6 W N 0.029 121.553 121.300 0.373 0.000 3.239 6 W HA 0.139 4.802 4.660 0.006 0.000 0.348 6 W C 2.290 178.922 176.519 0.189 0.000 1.183 6 W CA 0.373 57.865 57.345 0.245 0.000 1.819 6 W CB -0.799 28.746 29.460 0.141 0.000 1.091 6 W HN -0.220 nan 8.180 nan 0.000 0.629 7 S N 0.999 116.887 115.700 0.313 0.000 2.420 7 S HA -0.316 4.160 4.470 0.010 0.000 0.237 7 S C 1.667 176.416 174.600 0.248 0.000 1.023 7 S CA 1.835 60.166 58.200 0.219 0.000 0.991 7 S CB -0.760 62.509 63.200 0.115 0.000 0.792 7 S HN 0.553 nan 8.310 nan 0.000 0.488 8 H N 0.153 119.295 119.070 0.119 0.000 2.539 8 H HA 0.395 4.957 4.556 0.009 0.000 0.269 8 H C 0.069 175.467 175.328 0.118 0.000 0.980 8 H CA -0.281 55.827 56.048 0.100 0.000 1.152 8 H CB -1.020 28.791 29.762 0.082 0.000 1.407 8 H HN 0.293 nan 8.280 nan 0.000 0.564 9 V N 3.002 122.773 119.914 -0.239 0.000 2.427 9 V HA 0.062 4.188 4.120 0.010 0.000 0.268 9 V C 0.469 176.532 176.094 -0.051 0.000 1.046 9 V CA -0.197 61.991 62.300 -0.185 0.000 0.970 9 V CB 1.167 32.934 31.823 -0.093 0.000 1.001 9 V HN 0.250 nan 8.190 nan 0.000 0.476 10 E N 3.007 123.180 120.200 -0.044 0.000 2.283 10 E HA 0.362 4.718 4.350 0.010 0.000 0.267 10 E C -0.063 176.526 176.600 -0.019 0.000 1.045 10 E CA -1.043 55.349 56.400 -0.014 0.000 0.884 10 E CB 1.402 31.102 29.700 -0.001 0.000 1.106 10 E HN 0.612 nan 8.360 nan 0.000 0.408 11 M N 1.368 120.962 119.600 -0.009 0.000 2.252 11 M HA 0.166 4.652 4.480 0.010 0.000 0.348 11 M C 0.392 176.682 176.300 -0.016 0.000 1.334 11 M CA 0.334 55.626 55.300 -0.013 0.000 1.071 11 M CB 0.401 32.998 32.600 -0.005 0.000 1.763 11 M HN 0.414 nan 8.290 nan 0.000 0.452 12 G N 5.557 114.343 108.800 -0.024 0.000 2.569 12 G HA2 0.523 4.489 3.960 0.010 0.000 0.249 12 G HA3 0.523 4.489 3.960 0.010 0.000 0.249 12 G C -2.538 172.351 174.900 -0.018 0.000 1.216 12 G CA -1.086 43.999 45.100 -0.025 0.000 0.845 12 G HN 0.670 nan 8.290 nan 0.000 0.568 13 P HA 0.305 nan 4.420 nan 0.000 0.279 13 P C -2.263 175.029 177.300 -0.014 0.000 1.239 13 P CA -1.253 61.839 63.100 -0.012 0.000 0.789 13 P CB 0.464 32.157 31.700 -0.011 0.000 0.933 14 P HA 0.123 nan 4.420 nan 0.000 0.266 14 P C -0.586 176.711 177.300 -0.005 0.000 1.195 14 P CA 0.166 63.264 63.100 -0.004 0.000 0.768 14 P CB 0.308 32.010 31.700 0.003 0.000 0.838 15 D N 3.147 123.543 120.400 -0.006 0.000 2.264 15 D HA 0.165 4.811 4.640 0.010 0.000 0.250 15 D C -1.454 174.850 176.300 0.008 0.000 1.113 15 D CA -1.936 52.060 54.000 -0.007 0.000 0.871 15 D CB 0.895 41.686 40.800 -0.015 0.000 1.167 15 D HN 0.112 nan 8.370 nan 0.000 0.447 16 P HA -0.065 nan 4.420 nan 0.000 0.217 16 P C 1.481 178.804 177.300 0.038 0.000 1.154 16 P CA 0.481 63.596 63.100 0.026 0.000 0.841 16 P CB 0.183 31.896 31.700 0.022 0.000 0.788 17 I N -0.122 120.468 120.570 0.033 0.000 2.127 17 I HA -0.198 3.978 4.170 0.010 0.000 0.241 17 I C 2.570 178.715 176.117 0.046 0.000 1.075 17 I CA 1.128 62.456 61.300 0.047 0.000 1.334 17 I CB -1.842 36.187 38.000 0.049 0.000 1.040 17 I HN -0.052 nan 8.210 nan 0.000 0.405 18 L N 0.924 122.166 121.223 0.033 0.000 2.129 18 L HA -0.204 4.142 4.340 0.010 0.000 0.212 18 L C 2.471 179.363 176.870 0.036 0.000 1.087 18 L CA 1.832 56.689 54.840 0.029 0.000 0.757 18 L CB -0.781 41.287 42.059 0.016 0.000 0.896 18 L HN 0.346 nan 8.230 nan 0.000 0.434 19 G N -0.791 108.034 108.800 0.041 0.000 2.422 19 G HA2 -0.257 3.709 3.960 0.010 0.000 0.218 19 G HA3 -0.257 3.709 3.960 0.010 0.000 0.218 19 G C 1.587 176.535 174.900 0.080 0.000 1.146 19 G CA 1.087 46.218 45.100 0.052 0.000 0.769 19 G HN 0.446 nan 8.290 nan 0.000 0.547 20 V N -0.012 119.961 119.914 0.098 0.000 2.535 20 V HA -0.048 4.078 4.120 0.010 0.000 0.246 20 V C 2.858 179.019 176.094 0.111 0.000 1.045 20 V CA 2.480 64.874 62.300 0.157 0.000 1.058 20 V CB -0.917 31.028 31.823 0.203 0.000 0.689 20 V HN 0.435 nan 8.190 nan 0.000 0.461 21 T N -1.445 113.150 114.554 0.069 0.000 2.777 21 T HA -0.211 4.145 4.350 0.010 0.000 0.266 21 T C 1.883 176.633 174.700 0.083 0.000 1.040 21 T CA 1.727 63.869 62.100 0.070 0.000 1.141 21 T CB -0.589 68.297 68.868 0.030 0.000 0.868 21 T HN 0.720 nan 8.240 nan 0.000 0.444 22 E N 1.692 121.917 120.200 0.043 0.000 2.049 22 E HA -0.179 4.177 4.350 0.010 0.000 0.198 22 E C 2.473 179.060 176.600 -0.022 0.000 1.007 22 E CA 1.367 57.777 56.400 0.017 0.000 0.809 22 E CB -0.613 29.098 29.700 0.019 0.000 0.749 22 E HN 0.639 nan 8.360 nan 0.000 0.450 23 A N 0.504 123.311 122.820 -0.022 0.000 1.902 23 A HA -0.187 4.139 4.320 0.010 0.000 0.217 23 A C 2.066 179.442 177.584 -0.348 0.000 1.181 23 A CA 1.468 53.461 52.037 -0.074 0.000 0.623 23 A CB -0.999 18.050 19.000 0.082 0.000 0.818 23 A HN 0.580 nan 8.150 nan 0.000 0.443 24 F N 0.657 120.205 119.950 -0.669 0.000 2.202 24 F HA -0.162 4.370 4.527 0.010 0.000 0.301 24 F C 1.958 177.506 175.800 -0.420 0.000 1.082 24 F CA 2.134 59.582 58.000 -0.921 0.000 1.313 24 F CB -0.149 38.521 39.000 -0.550 0.000 1.024 24 F HN 0.125 nan 8.300 nan 0.000 0.495 25 K N 0.454 120.686 120.400 -0.280 0.000 2.057 25 K HA -0.148 4.178 4.320 0.010 0.000 0.206 25 K C 2.302 178.731 176.600 -0.284 0.000 1.050 25 K CA 1.467 57.588 56.287 -0.277 0.000 0.935 25 K CB -0.312 32.145 32.500 -0.072 0.000 0.715 25 K HN 0.275 nan 8.250 nan 0.000 0.439 26 R N 1.116 121.489 120.500 -0.212 0.000 2.235 26 R HA -0.061 4.285 4.340 0.010 0.000 0.213 26 R C -0.025 176.183 176.300 -0.154 0.000 1.059 26 R CA 0.822 56.833 56.100 -0.147 0.000 0.997 26 R CB -0.377 29.874 30.300 -0.081 0.000 0.884 26 R HN 0.107 nan 8.270 nan 0.000 0.462 27 D N 1.929 122.193 120.400 -0.227 0.000 2.414 27 D HA -0.056 4.590 4.640 0.010 0.000 0.242 27 D C 0.417 176.625 176.300 -0.154 0.000 1.129 27 D CA 0.765 54.677 54.000 -0.146 0.000 0.885 27 D CB 1.546 42.270 40.800 -0.126 0.000 1.198 27 D HN 0.315 nan 8.370 nan 0.000 0.437 28 T N 0.451 114.959 114.554 -0.075 0.000 3.060 28 T HA 0.008 4.364 4.350 0.010 0.000 0.249 28 T C 0.899 175.569 174.700 -0.049 0.000 1.079 28 T CA -0.598 61.461 62.100 -0.069 0.000 1.013 28 T CB 0.035 68.877 68.868 -0.043 0.000 0.975 28 T HN 0.202 nan 8.240 nan 0.000 0.518 29 N N 1.990 120.677 118.700 -0.021 0.000 2.454 29 N HA 0.103 4.849 4.740 0.010 0.000 0.260 29 N C 1.120 176.616 175.510 -0.023 0.000 1.218 29 N CA 0.180 53.235 53.050 0.007 0.000 0.904 29 N CB 1.335 39.867 38.487 0.074 0.000 1.065 29 N HN 0.165 nan 8.380 nan 0.000 0.462 30 S N 2.889 118.571 115.700 -0.029 0.000 2.428 30 S HA 0.039 4.515 4.470 0.010 0.000 0.230 30 S C 1.116 175.679 174.600 -0.063 0.000 1.014 30 S CA 0.897 59.069 58.200 -0.047 0.000 0.957 30 S CB 0.086 63.259 63.200 -0.045 0.000 0.784 30 S HN 0.544 nan 8.310 nan 0.000 0.499 31 K N 1.785 122.137 120.400 -0.080 0.000 2.404 31 K HA 0.061 4.387 4.320 0.010 0.000 0.194 31 K C 0.388 176.940 176.600 -0.079 0.000 1.023 31 K CA -0.019 56.132 56.287 -0.227 0.000 1.094 31 K CB 0.073 32.324 32.500 -0.415 0.000 0.841 31 K HN 0.559 nan 8.250 nan 0.000 0.523 32 K N 1.892 122.354 120.400 0.103 0.000 2.380 32 K HA 0.085 4.411 4.320 0.010 0.000 0.267 32 K C 0.223 177.084 176.600 0.435 0.000 0.990 32 K CA 0.182 56.654 56.287 0.308 0.000 0.946 32 K CB 0.348 32.997 32.500 0.248 0.000 0.937 32 K HN -0.061 nan 8.250 nan 0.000 0.491 33 M N 0.682 120.619 119.600 0.562 0.000 2.446 33 M HA 0.317 4.803 4.480 0.010 0.000 0.294 33 M C -1.467 174.961 176.300 0.213 0.000 1.158 33 M CA -0.900 54.631 55.300 0.385 0.000 0.899 33 M CB 1.981 34.709 32.600 0.213 0.000 1.687 33 M HN 0.520 nan 8.290 nan 0.000 0.455 34 N N 3.661 122.160 118.700 -0.335 0.000 2.678 34 N HA 0.394 5.140 4.740 0.010 0.000 0.231 34 N C -0.732 174.630 175.510 -0.247 0.000 1.038 34 N CA -0.397 52.271 53.050 -0.637 0.000 0.932 34 N CB 0.348 37.926 38.487 -1.514 0.000 1.176 34 N HN 0.901 nan 8.380 nan 0.000 0.511 35 L N 1.659 122.844 121.223 -0.064 0.000 2.783 35 L HA 0.335 4.681 4.340 0.010 0.000 0.236 35 L C 1.551 178.441 176.870 0.033 0.000 1.225 35 L CA -0.139 54.694 54.840 -0.012 0.000 1.026 35 L CB 0.274 42.350 42.059 0.027 0.000 1.314 35 L HN 0.494 nan 8.230 nan 0.000 0.489 36 G N -0.509 108.291 108.800 0.000 0.000 3.044 36 G HA2 0.122 4.088 3.960 0.010 0.000 0.223 36 G HA3 0.122 4.088 3.960 0.010 0.000 0.223 36 G C 0.606 175.546 174.900 0.067 0.000 1.123 36 G CA -0.018 45.118 45.100 0.060 0.000 0.765 36 G HN 0.094 nan 8.290 nan 0.000 0.546 37 V N 1.622 121.533 119.914 -0.004 0.000 2.540 37 V HA 0.377 4.503 4.120 0.010 0.000 0.297 37 V C 1.303 177.443 176.094 0.077 0.000 1.024 37 V CA 0.570 62.863 62.300 -0.012 0.000 1.105 37 V CB 0.921 32.688 31.823 -0.094 0.000 0.938 37 V HN 0.158 nan 8.190 nan 0.000 0.482 38 G N 3.235 112.101 108.800 0.110 0.000 4.084 38 G HA2 0.625 4.591 3.960 0.010 0.000 0.293 38 G HA3 0.625 4.591 3.960 0.010 0.000 0.293 38 G C 0.072 175.029 174.900 0.095 0.000 1.303 38 G CA 0.524 45.759 45.100 0.226 0.000 1.289 38 G HN 1.218 nan 8.290 nan 0.000 0.609 39 A N -0.132 122.681 122.820 -0.013 0.000 2.594 39 A HA 0.567 4.893 4.320 0.010 0.000 0.296 39 A C -1.198 176.408 177.584 0.037 0.000 1.061 39 A CA -0.842 51.139 52.037 -0.093 0.000 0.689 39 A CB 0.815 19.455 19.000 -0.600 0.000 1.280 39 A HN 0.354 nan 8.150 nan 0.000 0.406 40 Y N 2.109 122.489 120.300 0.133 0.000 2.683 40 Y HA 0.410 4.966 4.550 0.010 0.000 0.340 40 Y C 0.480 176.448 175.900 0.113 0.000 1.245 40 Y CA 1.108 59.321 58.100 0.189 0.000 1.485 40 Y CB 0.494 39.177 38.460 0.371 0.000 1.328 40 Y HN 0.651 nan 8.280 nan 0.000 0.603 41 R N 3.731 123.764 120.500 -0.778 0.000 2.725 41 R HA 0.213 4.559 4.340 0.010 0.000 0.277 41 R C -1.022 174.787 176.300 -0.818 0.000 0.987 41 R CA -0.912 54.869 56.100 -0.531 0.000 0.901 41 R CB 1.383 31.514 30.300 -0.283 0.000 1.207 41 R HN 0.839 nan 8.270 nan 0.000 0.463 42 D N -0.665 119.545 120.400 -0.317 0.000 2.447 42 D HA 0.004 4.650 4.640 0.010 0.000 0.265 42 D C 0.390 176.587 176.300 -0.171 0.000 1.250 42 D CA -0.437 53.438 54.000 -0.208 0.000 1.046 42 D CB 0.429 41.196 40.800 -0.056 0.000 1.095 42 D HN 0.484 nan 8.370 nan 0.000 0.555 43 D N -1.864 118.474 120.400 -0.103 0.000 2.384 43 D HA -0.105 4.541 4.640 0.010 0.000 0.222 43 D C 0.662 176.927 176.300 -0.059 0.000 0.976 43 D CA 0.848 54.803 54.000 -0.077 0.000 0.915 43 D CB -0.162 40.607 40.800 -0.053 0.000 0.896 43 D HN 0.372 nan 8.370 nan 0.000 0.523 44 N N -1.335 117.333 118.700 -0.054 0.000 2.203 44 N HA 0.126 4.872 4.740 0.010 0.000 0.207 44 N C 0.604 176.095 175.510 -0.032 0.000 1.130 44 N CA 0.256 53.288 53.050 -0.031 0.000 0.861 44 N CB 0.842 39.322 38.487 -0.011 0.000 1.005 44 N HN 0.137 nan 8.380 nan 0.000 0.507 45 G N 1.949 110.711 108.800 -0.062 0.000 2.179 45 G HA2 -0.308 3.658 3.960 0.010 0.000 0.257 45 G HA3 -0.308 3.658 3.960 0.010 0.000 0.257 45 G C -0.322 174.554 174.900 -0.040 0.000 1.010 45 G CA 0.611 45.675 45.100 -0.061 0.000 0.736 45 G HN 0.373 nan 8.290 nan 0.000 0.513 46 K N -0.277 120.106 120.400 -0.028 0.000 2.281 46 K HA 0.676 5.002 4.320 0.010 0.000 0.242 46 K C -2.969 173.661 176.600 0.051 0.000 0.971 46 K CA -2.593 53.704 56.287 0.016 0.000 0.834 46 K CB 2.109 34.634 32.500 0.041 0.000 1.181 46 K HN -0.063 nan 8.250 nan 0.000 0.435 47 P HA -0.064 nan 4.420 nan 0.000 0.269 47 P C -1.465 175.994 177.300 0.265 0.000 1.209 47 P CA 0.048 63.233 63.100 0.142 0.000 0.776 47 P CB 0.183 31.935 31.700 0.087 0.000 0.876 48 Y N 2.888 123.317 120.300 0.216 0.000 2.332 48 Y HA 0.397 4.953 4.550 0.010 0.000 0.326 48 Y C -1.194 174.830 175.900 0.206 0.000 0.978 48 Y CA -1.111 57.125 58.100 0.226 0.000 1.205 48 Y CB 0.982 39.646 38.460 0.340 0.000 1.131 48 Y HN 0.015 nan 8.280 nan 0.000 0.462 49 V N 7.801 127.672 119.914 -0.071 0.000 2.368 49 V HA 0.189 4.315 4.120 0.010 0.000 0.266 49 V C 0.097 175.903 176.094 -0.481 0.000 1.045 49 V CA -0.751 61.450 62.300 -0.165 0.000 0.899 49 V CB 0.332 32.126 31.823 -0.048 0.000 1.006 49 V HN 0.609 nan 8.190 nan 0.000 0.470 50 L N 4.822 125.691 121.223 -0.589 0.000 2.503 50 L HA 0.068 4.414 4.340 0.010 0.000 0.287 50 L C 1.794 178.502 176.870 -0.269 0.000 1.252 50 L CA 0.777 55.241 54.840 -0.627 0.000 0.835 50 L CB -0.036 41.879 42.059 -0.240 0.000 1.099 50 L HN 0.546 nan 8.230 nan 0.000 0.516 51 N N 0.510 119.138 118.700 -0.120 0.000 2.106 51 N HA -0.140 4.606 4.740 0.010 0.000 0.188 51 N C 1.801 177.306 175.510 -0.007 0.000 1.029 51 N CA 1.685 54.726 53.050 -0.016 0.000 0.848 51 N CB -0.456 38.062 38.487 0.052 0.000 1.007 51 N HN 0.917 nan 8.380 nan 0.000 0.423 52 C N -0.021 119.289 119.300 0.017 0.000 2.413 52 C HA 0.044 4.510 4.460 0.010 0.000 0.277 52 C C 2.715 177.692 174.990 -0.022 0.000 1.265 52 C CA -0.034 58.996 59.018 0.021 0.000 1.752 52 C CB -1.305 26.481 27.740 0.075 0.000 1.998 52 C HN 0.102 nan 8.230 nan 0.000 0.489 53 V N 1.455 121.342 119.914 -0.045 0.000 2.407 53 V HA -0.160 3.966 4.120 0.010 0.000 0.248 53 V C 3.139 179.200 176.094 -0.054 0.000 1.055 53 V CA 2.003 64.262 62.300 -0.067 0.000 1.049 53 V CB -0.682 31.091 31.823 -0.082 0.000 0.662 53 V HN 0.504 nan 8.190 nan 0.000 0.455 54 R N 0.106 120.578 120.500 -0.046 0.000 2.092 54 R HA -0.076 4.270 4.340 0.010 0.000 0.231 54 R C 2.284 178.571 176.300 -0.022 0.000 1.119 54 R CA 1.109 57.191 56.100 -0.031 0.000 0.970 54 R CB -0.453 29.834 30.300 -0.022 0.000 0.864 54 R HN 0.520 nan 8.270 nan 0.000 0.440 55 K N 0.456 120.845 120.400 -0.018 0.000 2.009 55 K HA -0.086 4.240 4.320 0.010 0.000 0.210 55 K C 2.174 178.761 176.600 -0.023 0.000 1.049 55 K CA 1.528 57.808 56.287 -0.013 0.000 0.929 55 K CB -0.261 32.236 32.500 -0.004 0.000 0.714 55 K HN 0.101 nan 8.250 nan 0.000 0.440 56 A N 1.928 124.727 122.820 -0.035 0.000 1.892 56 A HA -0.267 4.059 4.320 0.010 0.000 0.218 56 A C 1.953 179.510 177.584 -0.044 0.000 1.188 56 A CA 1.917 53.926 52.037 -0.047 0.000 0.631 56 A CB -0.571 18.387 19.000 -0.071 0.000 0.822 56 A HN 0.380 nan 8.150 nan 0.000 0.447 57 E N -0.582 119.593 120.200 -0.042 0.000 2.110 57 E HA -0.100 4.256 4.350 0.010 0.000 0.193 57 E C 2.218 178.801 176.600 -0.028 0.000 0.988 57 E CA 0.939 57.317 56.400 -0.037 0.000 0.804 57 E CB -0.257 29.423 29.700 -0.033 0.000 0.745 57 E HN 0.653 nan 8.360 nan 0.000 0.458 58 A N 0.685 123.491 122.820 -0.022 0.000 2.016 58 A HA -0.065 4.261 4.320 0.010 0.000 0.217 58 A C 2.078 179.651 177.584 -0.017 0.000 1.162 58 A CA 0.691 52.718 52.037 -0.017 0.000 0.662 58 A CB -0.256 18.737 19.000 -0.011 0.000 0.812 58 A HN 0.101 nan 8.150 nan 0.000 0.450 59 M N -0.598 118.990 119.600 -0.020 0.000 2.086 59 M HA -0.077 4.409 4.480 0.010 0.000 0.261 59 M C 2.001 178.289 176.300 -0.021 0.000 1.067 59 M CA 1.569 56.857 55.300 -0.019 0.000 1.116 59 M CB -0.511 32.077 32.600 -0.021 0.000 1.348 59 M HN 0.364 nan 8.290 nan 0.000 0.407 60 I N 0.201 120.755 120.570 -0.027 0.000 2.264 60 I HA -0.285 3.891 4.170 0.010 0.000 0.248 60 I C 2.646 178.748 176.117 -0.025 0.000 1.111 60 I CA 1.304 62.587 61.300 -0.029 0.000 1.382 60 I CB -0.484 37.494 38.000 -0.037 0.000 1.060 60 I HN 0.275 nan 8.210 nan 0.000 0.418 61 A N 0.426 123.233 122.820 -0.022 0.000 1.929 61 A HA -0.055 4.271 4.320 0.010 0.000 0.216 61 A C 2.525 180.100 177.584 -0.016 0.000 1.176 61 A CA 1.493 53.519 52.037 -0.019 0.000 0.628 61 A CB -0.705 18.285 19.000 -0.017 0.000 0.816 61 A HN 0.409 nan 8.150 nan 0.000 0.444 62 A N 0.030 122.842 122.820 -0.014 0.000 1.933 62 A HA -0.139 4.187 4.320 0.010 0.000 0.218 62 A C 2.041 179.618 177.584 -0.012 0.000 1.175 62 A CA 1.713 53.743 52.037 -0.012 0.000 0.628 62 A CB -0.404 18.590 19.000 -0.010 0.000 0.814 62 A HN 0.521 nan 8.150 nan 0.000 0.444 63 K N -0.758 119.633 120.400 -0.014 0.000 2.280 63 K HA -0.077 4.249 4.320 0.010 0.000 0.202 63 K C -0.087 176.504 176.600 -0.014 0.000 1.047 63 K CA 0.634 56.913 56.287 -0.014 0.000 0.942 63 K CB -0.070 32.421 32.500 -0.015 0.000 0.739 63 K HN 0.238 nan 8.250 nan 0.000 0.457 67 D N 1.212 121.596 120.400 -0.027 0.000 2.447 67 D HA 0.332 4.978 4.640 0.010 0.000 0.265 67 D C -0.197 176.078 176.300 -0.041 0.000 1.250 67 D CA -0.219 53.761 54.000 -0.034 0.000 1.046 67 D CB 0.790 41.569 40.800 -0.035 0.000 1.095 67 D HN 0.590 nan 8.370 nan 0.000 0.555 68 K N -0.808 119.558 120.400 -0.057 0.000 2.564 68 K HA 0.124 4.450 4.320 0.010 0.000 0.205 68 K C -0.422 176.115 176.600 -0.106 0.000 1.053 68 K CA -0.479 55.767 56.287 -0.068 0.000 1.072 68 K CB 0.714 33.175 32.500 -0.066 0.000 0.822 68 K HN 0.365 nan 8.250 nan 0.000 0.497 69 E N 0.848 120.990 120.200 -0.096 0.000 2.398 69 E HA 0.001 4.357 4.350 0.010 0.000 0.263 69 E C -0.027 176.542 176.600 -0.052 0.000 1.046 69 E CA 0.133 56.458 56.400 -0.125 0.000 0.908 69 E CB 0.285 29.946 29.700 -0.066 0.000 0.963 69 E HN 0.009 nan 8.360 nan 0.000 0.431 70 Y N 0.746 121.048 120.300 0.004 0.000 2.683 70 Y HA -0.066 4.488 4.550 0.007 0.000 0.340 70 Y C 1.123 177.028 175.900 0.010 0.000 1.245 70 Y CA 0.348 58.453 58.100 0.009 0.000 1.485 70 Y CB 0.044 38.513 38.460 0.015 0.000 1.328 70 Y HN 0.282 nan 8.280 nan 0.000 0.603 71 L N 4.817 126.167 121.223 0.211 0.000 2.431 71 L HA 0.379 4.725 4.340 0.010 0.000 0.260 71 L C -1.909 175.022 176.870 0.101 0.000 1.098 71 L CA -2.042 52.867 54.840 0.115 0.000 0.800 71 L CB 0.667 42.773 42.059 0.079 0.000 1.210 71 L HN 0.431 nan 8.230 nan 0.000 0.465 72 P HA 0.129 nan 4.420 nan 0.000 0.272 72 P C 0.905 178.232 177.300 0.045 0.000 1.240 72 P CA -0.140 62.990 63.100 0.051 0.000 0.791 72 P CB 0.664 32.392 31.700 0.047 0.000 0.978 73 I N 0.626 121.205 120.570 0.014 0.000 2.194 73 I HA -0.315 3.861 4.170 0.010 0.000 0.246 73 I C 2.034 178.181 176.117 0.051 0.000 1.093 73 I CA 2.135 63.437 61.300 0.003 0.000 1.355 73 I CB -0.672 37.308 38.000 -0.035 0.000 1.046 73 I HN 0.347 nan 8.210 nan 0.000 0.413 74 A N 0.224 123.079 122.820 0.058 0.000 2.206 74 A HA 0.372 4.698 4.320 0.010 0.000 0.211 74 A C 1.230 178.892 177.584 0.130 0.000 1.158 74 A CA 0.946 53.036 52.037 0.089 0.000 0.761 74 A CB -0.616 18.422 19.000 0.063 0.000 0.801 74 A HN 0.601 nan 8.150 nan 0.000 0.473 75 G N -1.680 107.191 108.800 0.118 0.000 2.466 75 G HA2 0.134 4.100 3.960 0.010 0.000 0.316 75 G HA3 0.134 4.100 3.960 0.010 0.000 0.316 75 G C -0.686 174.283 174.900 0.115 0.000 1.270 75 G CA -0.356 44.821 45.100 0.128 0.000 0.982 75 G HN 1.019 nan 8.290 nan 0.000 0.506 76 L N 1.539 122.836 121.223 0.123 0.000 2.325 76 L HA 0.678 5.024 4.340 0.010 0.000 0.284 76 L C 1.964 178.933 176.870 0.166 0.000 1.089 76 L CA 1.232 56.140 54.840 0.114 0.000 0.836 76 L CB 0.548 42.648 42.059 0.069 0.000 1.184 76 L HN 1.760 nan 8.230 nan 0.000 0.444 77 A N 3.449 126.333 122.820 0.108 0.000 1.927 77 A HA -0.207 4.119 4.320 0.010 0.000 0.220 77 A C 1.719 179.359 177.584 0.093 0.000 1.185 77 A CA 2.072 54.164 52.037 0.092 0.000 0.639 77 A CB -0.507 18.527 19.000 0.057 0.000 0.820 77 A HN 0.839 nan 8.150 nan 0.000 0.451 78 D N -1.730 118.724 120.400 0.089 0.000 2.269 78 D HA -0.058 4.588 4.640 0.010 0.000 0.208 78 D C 1.500 177.842 176.300 0.070 0.000 0.963 78 D CA 0.937 54.978 54.000 0.067 0.000 0.864 78 D CB -0.280 40.548 40.800 0.048 0.000 0.936 78 D HN 0.576 nan 8.370 nan 0.000 0.505 79 F N 1.402 121.336 119.950 -0.027 0.000 2.234 79 F HA -0.138 4.395 4.527 0.011 0.000 0.296 79 F C 2.412 178.210 175.800 -0.003 0.000 1.089 79 F CA 1.744 59.711 58.000 -0.056 0.000 1.343 79 F CB -0.338 38.617 39.000 -0.075 0.000 1.040 79 F HN -0.075 nan 8.300 nan 0.000 0.498 80 T N -1.380 113.158 114.554 -0.027 0.000 2.812 80 T HA -0.118 4.238 4.350 0.010 0.000 0.264 80 T C 2.200 176.866 174.700 -0.056 0.000 1.042 80 T CA 1.137 63.176 62.100 -0.100 0.000 1.140 80 T CB -0.622 68.302 68.868 0.095 0.000 0.870 80 T HN 0.359 nan 8.240 nan 0.000 0.445 81 R N 1.451 121.972 120.500 0.035 0.000 2.080 81 R HA -0.013 4.333 4.340 0.010 0.000 0.236 81 R C 2.764 179.088 176.300 0.039 0.000 1.137 81 R CA 1.622 57.797 56.100 0.125 0.000 0.943 81 R CB -0.910 29.474 30.300 0.140 0.000 0.846 81 R HN 0.475 nan 8.270 nan 0.000 0.431 82 A N -0.248 122.530 122.820 -0.070 0.000 1.940 82 A HA -0.193 4.133 4.320 0.010 0.000 0.219 82 A C 2.190 179.649 177.584 -0.209 0.000 1.176 82 A CA 2.034 53.986 52.037 -0.142 0.000 0.631 82 A CB -0.770 18.130 19.000 -0.168 0.000 0.814 82 A HN 0.500 nan 8.150 nan 0.000 0.446 83 S N -0.835 114.685 115.700 -0.300 0.000 2.387 83 S HA 0.079 4.555 4.470 0.010 0.000 0.226 83 S C 2.104 176.594 174.600 -0.184 0.000 1.026 83 S CA 1.334 59.384 58.200 -0.250 0.000 0.972 83 S CB -0.382 62.497 63.200 -0.534 0.000 0.814 83 S HN 0.769 nan 8.310 nan 0.000 0.477 84 A N 1.031 123.740 122.820 -0.185 0.000 1.897 84 A HA 0.001 4.327 4.320 0.010 0.000 0.215 84 A C 1.991 179.337 177.584 -0.396 0.000 1.181 84 A CA 1.583 53.465 52.037 -0.257 0.000 0.620 84 A CB -0.853 17.991 19.000 -0.261 0.000 0.821 84 A HN 0.719 nan 8.150 nan 0.000 0.443 85 E N -0.264 119.660 120.200 -0.460 0.000 2.058 85 E HA -0.235 4.121 4.350 0.010 0.000 0.194 85 E C 1.898 178.216 176.600 -0.469 0.000 0.997 85 E CA 1.527 57.453 56.400 -0.791 0.000 0.801 85 E CB -0.268 29.056 29.700 -0.627 0.000 0.746 85 E HN 0.497 nan 8.360 nan 0.000 0.450 86 L N 0.313 121.380 121.223 -0.260 0.000 2.083 86 L HA -0.109 4.237 4.340 0.010 0.000 0.209 86 L C 2.196 178.984 176.870 -0.136 0.000 1.083 86 L CA 2.105 56.872 54.840 -0.122 0.000 0.752 86 L CB -0.404 41.661 42.059 0.010 0.000 0.899 86 L HN 0.215 nan 8.230 nan 0.000 0.433 87 A N -0.319 122.391 122.820 -0.184 0.000 1.843 87 A HA -0.040 4.286 4.320 0.010 0.000 0.213 87 A C 2.127 179.574 177.584 -0.229 0.000 1.202 87 A CA 1.678 53.602 52.037 -0.188 0.000 0.607 87 A CB -0.883 18.003 19.000 -0.191 0.000 0.847 87 A HN 0.472 nan 8.150 nan 0.000 0.445 88 L N -1.093 119.958 121.223 -0.286 0.000 2.156 88 L HA 0.267 4.613 4.340 0.010 0.000 0.208 88 L C 1.253 177.971 176.870 -0.253 0.000 1.095 88 L CA 0.519 55.198 54.840 -0.268 0.000 0.770 88 L CB -1.073 40.832 42.059 -0.258 0.000 0.914 88 L HN 0.637 nan 8.230 nan 0.000 0.439 89 G N 0.358 108.968 108.800 -0.317 0.000 2.697 89 G HA2 -0.144 3.821 3.960 0.010 0.000 0.686 89 G HA3 -0.144 3.821 3.960 0.010 0.000 0.686 89 G C 0.362 175.046 174.900 -0.359 0.000 1.179 89 G CA -0.097 44.847 45.100 -0.261 0.000 0.765 89 G HN 0.318 nan 8.290 nan 0.000 0.649 90 E N 0.567 120.592 120.200 -0.293 0.000 2.077 90 E HA -0.137 4.219 4.350 0.010 0.000 0.193 90 E C 1.011 177.617 176.600 0.010 0.000 0.989 90 E CA 1.230 57.489 56.400 -0.235 0.000 0.800 90 E CB -0.031 29.599 29.700 -0.118 0.000 0.746 90 E HN 0.448 nan 8.360 nan 0.000 0.452 91 N N 1.387 120.089 118.700 0.005 0.000 2.451 91 N HA 0.040 4.786 4.740 0.010 0.000 0.264 91 N C -0.595 174.943 175.510 0.047 0.000 1.167 91 N CA 0.027 53.111 53.050 0.056 0.000 0.898 91 N CB 1.068 39.576 38.487 0.036 0.000 1.176 91 N HN -0.018 nan 8.380 nan 0.000 0.507 92 S N 1.025 116.759 115.700 0.057 0.000 2.499 92 S HA 0.022 4.498 4.470 0.010 0.000 0.275 92 S C 1.401 176.053 174.600 0.086 0.000 1.257 92 S CA -0.451 57.769 58.200 0.033 0.000 1.050 92 S CB 1.370 64.560 63.200 -0.016 0.000 0.937 92 S HN 0.249 nan 8.310 nan 0.000 0.490 93 E N 5.039 125.259 120.200 0.034 0.000 2.055 93 E HA -0.263 4.093 4.350 0.010 0.000 0.209 93 E C 2.004 178.634 176.600 0.050 0.000 1.036 93 E CA 1.974 58.391 56.400 0.029 0.000 0.849 93 E CB -0.711 28.990 29.700 0.001 0.000 0.767 93 E HN 0.897 nan 8.360 nan 0.000 0.461 94 A N 0.099 122.946 122.820 0.046 0.000 1.997 94 A HA -0.213 4.113 4.320 0.010 0.000 0.221 94 A C 2.075 179.751 177.584 0.154 0.000 1.172 94 A CA 1.829 53.910 52.037 0.073 0.000 0.645 94 A CB -0.853 18.166 19.000 0.032 0.000 0.813 94 A HN 0.521 nan 8.150 nan 0.000 0.454 95 F N -0.142 119.782 119.950 -0.043 0.000 2.262 95 F HA 0.129 4.662 4.527 0.010 0.000 0.292 95 F C 2.016 177.855 175.800 0.065 0.000 1.081 95 F CA 1.437 59.393 58.000 -0.074 0.000 1.355 95 F CB -0.108 38.774 39.000 -0.196 0.000 1.069 95 F HN 0.068 nan 8.300 nan 0.000 0.506 96 K N 0.299 120.694 120.400 -0.008 0.000 2.097 96 K HA -0.111 4.215 4.320 0.010 0.000 0.205 96 K C 2.122 178.652 176.600 -0.118 0.000 1.050 96 K CA 1.577 57.789 56.287 -0.125 0.000 0.938 96 K CB -0.393 32.112 32.500 0.009 0.000 0.718 96 K HN 0.360 nan 8.250 nan 0.000 0.442 97 S N -0.116 115.559 115.700 -0.042 0.000 2.507 97 S HA -0.012 4.464 4.470 0.010 0.000 0.235 97 S C 1.562 176.129 174.600 -0.054 0.000 0.988 97 S CA 0.655 58.834 58.200 -0.036 0.000 0.944 97 S CB -0.318 62.877 63.200 -0.008 0.000 0.762 97 S HN 0.469 nan 8.310 nan 0.000 0.526 98 G N 2.836 111.610 108.800 -0.044 0.000 2.166 98 G HA2 -0.371 3.595 3.960 0.010 0.000 0.260 98 G HA3 -0.371 3.595 3.960 0.010 0.000 0.260 98 G C 0.580 175.382 174.900 -0.163 0.000 0.986 98 G CA 0.304 45.328 45.100 -0.127 0.000 0.683 98 G HN 0.817 nan 8.290 nan 0.000 0.527 99 R N -0.516 119.984 120.500 -0.000 0.000 2.849 99 R HA 0.356 4.702 4.340 0.010 0.000 0.238 99 R C 0.440 176.762 176.300 0.037 0.000 1.403 99 R CA 0.436 56.529 56.100 -0.012 0.000 1.303 99 R CB -0.566 29.743 30.300 0.016 0.000 1.191 99 R HN 0.844 nan 8.270 nan 0.000 0.533 100 Y N -3.012 117.247 120.300 -0.069 0.000 2.576 100 Y HA 0.679 5.235 4.550 0.010 0.000 0.346 100 Y C -1.254 174.591 175.900 -0.092 0.000 1.018 100 Y CA -1.835 56.219 58.100 -0.076 0.000 1.050 100 Y CB 1.610 40.041 38.460 -0.048 0.000 1.280 100 Y HN -0.182 nan 8.280 nan 0.000 0.474 101 V N 2.112 121.978 119.914 -0.080 0.000 2.569 101 V HA 0.675 4.801 4.120 0.010 0.000 0.301 101 V C -1.366 174.704 176.094 -0.041 0.000 1.044 101 V CA -0.079 62.126 62.300 -0.159 0.000 0.874 101 V CB 1.644 33.349 31.823 -0.196 0.000 1.002 101 V HN 1.035 nan 8.190 nan 0.000 0.424 102 T N 6.633 121.210 114.554 0.039 0.000 2.807 102 T HA 0.685 5.041 4.350 0.010 0.000 0.279 102 T C -0.558 174.179 174.700 0.060 0.000 0.993 102 T CA -0.348 61.785 62.100 0.055 0.000 0.970 102 T CB 1.445 70.397 68.868 0.141 0.000 0.950 102 T HN 1.190 nan 8.240 nan 0.000 0.441 103 V N 1.648 121.617 119.914 0.091 0.000 2.735 103 V HA 0.613 4.739 4.120 0.010 0.000 0.310 103 V C -0.307 175.931 176.094 0.241 0.000 1.061 103 V CA -1.202 61.192 62.300 0.157 0.000 0.913 103 V CB 1.818 33.736 31.823 0.159 0.000 1.005 103 V HN 0.886 nan 8.190 nan 0.000 0.428 104 Q N 1.832 121.801 119.800 0.282 0.000 2.337 104 Q HA 0.568 4.914 4.340 0.010 0.000 0.270 104 Q C 0.192 176.358 176.000 0.278 0.000 1.002 104 Q CA 0.571 56.590 55.803 0.361 0.000 0.888 104 Q CB 1.141 30.071 28.738 0.319 0.000 1.222 104 Q HN 1.208 nan 8.270 nan 0.000 0.400 105 G N 2.768 111.717 108.800 0.249 0.000 2.816 105 G HA2 0.498 4.464 3.960 0.010 0.000 0.288 105 G HA3 0.498 4.464 3.960 0.010 0.000 0.288 105 G C -0.794 174.130 174.900 0.040 0.000 1.334 105 G CA -0.868 44.336 45.100 0.173 0.000 0.978 105 G HN 0.714 nan 8.290 nan 0.000 0.493 106 I N 1.990 122.522 120.570 -0.063 0.000 2.227 106 I HA 0.233 4.409 4.170 0.010 0.000 0.297 106 I C 0.829 176.921 176.117 -0.041 0.000 1.173 106 I CA 0.326 61.546 61.300 -0.133 0.000 1.356 106 I CB -0.365 37.474 38.000 -0.270 0.000 1.485 106 I HN 0.565 nan 8.210 nan 0.000 0.604 107 S N 3.240 118.938 115.700 -0.003 0.000 3.513 107 S HA -0.194 4.282 4.470 0.010 0.000 0.636 107 S C 1.455 176.071 174.600 0.027 0.000 2.452 107 S CA 0.629 58.838 58.200 0.015 0.000 2.644 107 S CB -0.827 62.372 63.200 -0.003 0.000 0.331 107 S HN 0.864 nan 8.310 nan 0.000 1.787 108 G N -0.131 108.662 108.800 -0.012 0.000 2.402 108 G HA2 -0.088 3.878 3.960 0.010 0.000 0.216 108 G HA3 -0.088 3.878 3.960 0.010 0.000 0.216 108 G C 1.380 176.311 174.900 0.051 0.000 1.162 108 G CA 1.699 46.790 45.100 -0.015 0.000 0.777 108 G HN 0.836 nan 8.290 nan 0.000 0.539 109 T N 1.101 115.705 114.554 0.082 0.000 2.708 109 T HA -0.065 4.291 4.350 0.010 0.000 0.266 109 T C 2.509 177.242 174.700 0.055 0.000 1.037 109 T CA 1.498 63.678 62.100 0.135 0.000 1.146 109 T CB -0.686 68.278 68.868 0.160 0.000 0.865 109 T HN 0.344 nan 8.240 nan 0.000 0.435 110 G N 1.181 110.000 108.800 0.030 0.000 2.446 110 G HA2 -0.216 3.750 3.960 0.010 0.000 0.217 110 G HA3 -0.216 3.750 3.960 0.010 0.000 0.217 110 G C 1.903 176.830 174.900 0.045 0.000 1.168 110 G CA 1.167 46.277 45.100 0.018 0.000 0.771 110 G HN 0.506 nan 8.290 nan 0.000 0.551 111 S N 0.484 116.231 115.700 0.079 0.000 2.370 111 S HA -0.045 4.431 4.470 0.010 0.000 0.226 111 S C 2.298 176.915 174.600 0.029 0.000 1.033 111 S CA 0.953 59.226 58.200 0.123 0.000 1.011 111 S CB -0.280 63.048 63.200 0.214 0.000 0.852 111 S HN 0.300 nan 8.310 nan 0.000 0.457 112 L N 0.779 122.040 121.223 0.064 0.000 2.046 112 L HA -0.111 4.235 4.340 0.010 0.000 0.208 112 L C 2.724 179.516 176.870 -0.130 0.000 1.077 112 L CA 1.179 56.041 54.840 0.037 0.000 0.747 112 L CB -0.313 41.758 42.059 0.019 0.000 0.896 112 L HN 0.171 nan 8.230 nan 0.000 0.432 113 R N -0.089 120.333 120.500 -0.129 0.000 2.081 113 R HA -0.120 4.226 4.340 0.010 0.000 0.235 113 R C 2.049 178.271 176.300 -0.130 0.000 1.131 113 R CA 1.665 57.675 56.100 -0.148 0.000 0.960 113 R CB -0.939 29.310 30.300 -0.084 0.000 0.856 113 R HN 0.111 nan 8.270 nan 0.000 0.436 114 V N 0.134 119.965 119.914 -0.137 0.000 2.295 114 V HA -0.157 3.969 4.120 0.010 0.000 0.246 114 V C 2.242 178.095 176.094 -0.402 0.000 1.049 114 V CA 2.147 64.347 62.300 -0.168 0.000 1.024 114 V CB -1.115 30.662 31.823 -0.078 0.000 0.648 114 V HN 0.640 nan 8.190 nan 0.000 0.447 115 G N -0.440 107.823 108.800 -0.895 0.000 2.459 115 G HA2 -0.267 3.699 3.960 0.010 0.000 0.217 115 G HA3 -0.267 3.699 3.960 0.010 0.000 0.217 115 G C 1.813 176.662 174.900 -0.085 0.000 1.183 115 G CA 1.198 45.610 45.100 -1.148 0.000 0.776 115 G HN 0.618 nan 8.290 nan 0.000 0.552 116 A N 1.416 124.267 122.820 0.052 0.000 1.892 116 A HA -0.184 4.142 4.320 0.010 0.000 0.218 116 A C 2.266 179.939 177.584 0.148 0.000 1.188 116 A CA 2.273 54.414 52.037 0.174 0.000 0.631 116 A CB -0.624 18.269 19.000 -0.180 0.000 0.822 116 A HN 0.388 nan 8.150 nan 0.000 0.447 117 N N -1.340 117.400 118.700 0.065 0.000 2.244 117 N HA -0.092 4.654 4.740 0.010 0.000 0.183 117 N C 1.273 176.888 175.510 0.176 0.000 1.016 117 N CA 1.337 54.440 53.050 0.088 0.000 0.866 117 N CB -0.530 37.988 38.487 0.051 0.000 0.980 117 N HN 0.582 nan 8.380 nan 0.000 0.430 118 F N 1.152 121.153 119.950 0.085 0.000 2.163 118 F HA 0.076 4.609 4.527 0.009 0.000 0.297 118 F C 1.781 177.759 175.800 0.297 0.000 1.094 118 F CA 0.840 58.984 58.000 0.239 0.000 1.290 118 F CB -0.160 38.988 39.000 0.248 0.000 1.017 118 F HN -0.069 nan 8.300 nan 0.000 0.483 119 L N 0.033 121.426 121.223 0.285 0.000 2.046 119 L HA -0.221 4.125 4.340 0.010 0.000 0.208 119 L C 2.659 179.626 176.870 0.162 0.000 1.077 119 L CA 1.376 56.344 54.840 0.215 0.000 0.747 119 L CB -0.924 41.263 42.059 0.214 0.000 0.896 119 L HN 0.238 nan 8.230 nan 0.000 0.432 120 Q N 0.705 120.578 119.800 0.122 0.000 2.084 120 Q HA -0.244 4.102 4.340 0.010 0.000 0.202 120 Q C 2.285 178.253 176.000 -0.053 0.000 0.978 120 Q CA 1.767 57.605 55.803 0.059 0.000 0.844 120 Q CB -0.006 28.762 28.738 0.050 0.000 0.898 120 Q HN 0.423 nan 8.270 nan 0.000 0.426 121 R N -1.410 119.001 120.500 -0.148 0.000 2.055 121 R HA -0.042 4.304 4.340 0.010 0.000 0.226 121 R C 1.728 177.668 176.300 -0.599 0.000 1.135 121 R CA 1.355 57.192 56.100 -0.438 0.000 0.959 121 R CB -0.007 29.927 30.300 -0.611 0.000 0.854 121 R HN 0.191 nan 8.270 nan 0.000 0.431 122 F N -1.472 118.322 119.950 -0.259 0.000 2.720 122 F HA 0.216 4.748 4.527 0.009 0.000 0.301 122 F C 0.198 175.921 175.800 -0.129 0.000 1.103 122 F CA -0.523 57.318 58.000 -0.265 0.000 1.291 122 F CB 0.311 39.016 39.000 -0.491 0.000 1.086 122 F HN -0.111 nan 8.300 nan 0.000 0.592 123 F N 3.202 123.134 119.950 -0.029 0.000 2.464 123 F HA 0.186 4.719 4.527 0.010 0.000 0.353 123 F C 1.440 177.168 175.800 -0.121 0.000 1.191 123 F CA -0.993 57.045 58.000 0.064 0.000 1.147 123 F CB 0.209 39.316 39.000 0.178 0.000 1.294 123 F HN -0.021 nan 8.300 nan 0.000 0.583 124 K N 2.628 122.591 120.400 -0.729 0.000 2.305 124 K HA -0.026 4.300 4.320 0.010 0.000 0.199 124 K C 1.183 177.301 176.600 -0.803 0.000 1.047 124 K CA 1.009 56.837 56.287 -0.764 0.000 0.976 124 K CB -0.383 31.639 32.500 -0.797 0.000 0.765 124 K HN 0.431 nan 8.250 nan 0.000 0.474 125 F N 1.012 120.665 119.950 -0.496 0.000 2.365 125 F HA 0.084 4.617 4.527 0.010 0.000 0.300 125 F C 1.226 176.971 175.800 -0.092 0.000 1.090 125 F CA 0.055 57.846 58.000 -0.348 0.000 1.408 125 F CB -0.358 38.367 39.000 -0.458 0.000 1.060 125 F HN 0.126 nan 8.300 nan 0.000 0.534 134 Y N 5.023 125.291 120.300 -0.054 0.000 2.383 134 Y HA 0.649 5.205 4.550 0.010 0.000 0.344 134 Y C 0.336 176.302 175.900 0.111 0.000 0.986 134 Y CA -0.302 57.845 58.100 0.078 0.000 1.175 134 Y CB 1.182 39.742 38.460 0.166 0.000 1.152 134 Y HN 0.465 nan 8.280 nan 0.000 0.511 135 L N 6.975 128.258 121.223 0.100 0.000 2.317 135 L HA 0.512 4.858 4.340 0.010 0.000 0.281 135 L C -2.227 174.460 176.870 -0.306 0.000 1.024 135 L CA -2.360 52.462 54.840 -0.031 0.000 0.810 135 L CB 1.723 43.753 42.059 -0.049 0.000 1.240 135 L HN 0.391 nan 8.230 nan 0.000 0.427 136 P HA 0.100 nan 4.420 nan 0.000 0.272 136 P C -1.346 175.693 177.300 -0.434 0.000 1.230 136 P CA -0.424 62.029 63.100 -1.077 0.000 0.788 136 P CB 0.592 31.760 31.700 -0.886 0.000 0.949 137 K N 2.557 122.786 120.400 -0.284 0.000 2.334 137 K HA 0.408 4.734 4.320 0.010 0.000 0.265 137 K C -2.104 174.509 176.600 0.022 0.000 1.039 137 K CA -1.591 54.653 56.287 -0.071 0.000 0.920 137 K CB 0.866 33.366 32.500 0.000 0.000 1.160 137 K HN 0.417 nan 8.250 nan 0.000 0.451 138 P HA 0.308 nan 4.420 nan 0.000 0.289 138 P C -0.734 176.572 177.300 0.010 0.000 1.300 138 P CA -0.751 62.332 63.100 -0.029 0.000 0.828 138 P CB 1.709 33.376 31.700 -0.055 0.000 1.235 139 S N -1.572 114.156 115.700 0.046 0.000 2.661 139 S HA 0.492 4.967 4.470 0.010 0.000 0.285 139 S C -1.577 173.127 174.600 0.173 0.000 1.138 139 S CA -0.605 57.695 58.200 0.166 0.000 0.855 139 S CB 0.227 63.627 63.200 0.333 0.000 1.136 139 S HN 0.430 nan 8.310 nan 0.000 0.484 140 W N 2.662 123.958 121.300 -0.007 0.000 2.343 140 W HA 0.311 4.977 4.660 0.009 0.000 0.337 140 W C 1.335 177.762 176.519 -0.153 0.000 1.320 140 W CA 0.246 57.468 57.345 -0.205 0.000 1.290 140 W CB -0.213 28.951 29.460 -0.494 0.000 1.206 140 W HN 0.828 nan 8.180 nan 0.000 0.565 141 G N 3.798 112.412 108.800 -0.310 0.000 2.469 141 G HA2 -0.427 3.539 3.960 0.010 0.000 0.219 141 G HA3 -0.427 3.539 3.960 0.010 0.000 0.219 141 G C 1.410 175.984 174.900 -0.543 0.000 1.150 141 G CA 1.309 46.195 45.100 -0.357 0.000 0.763 141 G HN 0.591 nan 8.290 nan 0.000 0.561 142 N N 0.159 118.173 118.700 -1.143 0.000 2.364 142 N HA -0.056 4.690 4.740 0.010 0.000 0.183 142 N C 1.786 176.897 175.510 -0.665 0.000 1.022 142 N CA 0.865 53.258 53.050 -1.096 0.000 0.883 142 N CB -0.439 37.018 38.487 -1.716 0.000 0.965 142 N HN 0.652 nan 8.380 nan 0.000 0.438 143 H N -1.476 117.336 119.070 -0.431 0.000 2.352 143 H HA -0.080 4.482 4.556 0.010 0.000 0.299 143 H C 1.571 176.942 175.328 0.071 0.000 1.097 143 H CA 1.701 57.737 56.048 -0.020 0.000 1.311 143 H CB 0.116 29.993 29.762 0.192 0.000 1.377 143 H HN 0.209 nan 8.280 nan 0.000 0.504 144 T N 1.321 115.936 114.554 0.101 0.000 2.588 144 T HA -0.120 4.236 4.350 0.010 0.000 0.261 144 T C -0.672 174.050 174.700 0.038 0.000 1.069 144 T CA 1.688 63.835 62.100 0.078 0.000 1.172 144 T CB -1.080 67.794 68.868 0.009 0.000 0.863 144 T HN 0.379 nan 8.240 nan 0.000 0.408 145 P HA -0.004 nan 4.420 nan 0.000 0.218 145 P C 1.486 178.736 177.300 -0.083 0.000 1.148 145 P CA 0.985 64.045 63.100 -0.067 0.000 0.822 145 P CB -0.298 31.335 31.700 -0.111 0.000 0.784 146 I N -1.530 118.958 120.570 -0.138 0.000 2.099 146 I HA -0.271 3.905 4.170 0.010 0.000 0.239 146 I C 2.307 178.255 176.117 -0.282 0.000 1.066 146 I CA 1.701 62.848 61.300 -0.255 0.000 1.324 146 I CB -0.746 37.019 38.000 -0.392 0.000 1.037 146 I HN -0.186 nan 8.210 nan 0.000 0.401 147 F N 0.150 120.096 119.950 -0.006 0.000 2.186 147 F HA -0.110 4.423 4.527 0.011 0.000 0.299 147 F C 2.650 178.449 175.800 -0.001 0.000 1.090 147 F CA 1.173 59.175 58.000 0.005 0.000 1.307 147 F CB -0.519 38.479 39.000 -0.003 0.000 1.019 147 F HN -0.089 nan 8.300 nan 0.000 0.489 148 R N 0.547 121.135 120.500 0.146 0.000 2.066 148 R HA -0.150 4.196 4.340 0.010 0.000 0.232 148 R C 1.614 177.935 176.300 0.035 0.000 1.131 148 R CA 1.933 58.078 56.100 0.075 0.000 0.955 148 R CB -0.425 29.900 30.300 0.042 0.000 0.851 148 R HN 0.143 nan 8.270 nan 0.000 0.432 149 D N 0.125 120.525 120.400 0.001 0.000 2.219 149 D HA -0.078 4.568 4.640 0.010 0.000 0.205 149 D C 1.526 177.824 176.300 -0.003 0.000 0.970 149 D CA 1.145 55.138 54.000 -0.012 0.000 0.851 149 D CB -0.080 40.699 40.800 -0.035 0.000 0.943 149 D HN 0.325 nan 8.370 nan 0.000 0.488 150 A N -0.275 122.547 122.820 0.003 0.000 2.067 150 A HA 0.268 4.594 4.320 0.010 0.000 0.219 150 A C 1.878 179.488 177.584 0.043 0.000 1.158 150 A CA 1.672 53.721 52.037 0.020 0.000 0.661 150 A CB -0.171 18.848 19.000 0.032 0.000 0.801 150 A HN 0.309 nan 8.150 nan 0.000 0.452 151 G N -2.411 106.422 108.800 0.055 0.000 2.175 151 G HA2 -0.122 3.844 3.960 0.010 0.000 0.182 151 G HA3 -0.122 3.844 3.960 0.010 0.000 0.182 151 G C 0.071 175.012 174.900 0.069 0.000 1.003 151 G CA 0.071 45.200 45.100 0.048 0.000 0.666 151 G HN 0.369 nan 8.290 nan 0.000 0.506 155 L N 1.493 122.665 121.223 -0.086 0.000 2.325 155 L HA 0.634 4.980 4.340 0.010 0.000 0.278 155 L C 0.154 176.888 176.870 -0.227 0.000 1.023 155 L CA -0.637 54.115 54.840 -0.146 0.000 0.811 155 L CB 1.373 43.391 42.059 -0.070 0.000 1.249 155 L HN 0.416 nan 8.230 nan 0.000 0.431 156 Q N 1.557 121.134 119.800 -0.372 0.000 2.683 156 Q HA 0.898 5.244 4.340 0.010 0.000 0.302 156 Q C -1.234 174.641 176.000 -0.210 0.000 1.042 156 Q CA -0.926 54.597 55.803 -0.467 0.000 0.773 156 Q CB 2.686 30.612 28.738 -1.353 0.000 1.508 156 Q HN 0.718 nan 8.270 nan 0.000 0.459 157 A N 0.215 123.063 122.820 0.046 0.000 2.609 157 A HA 0.791 5.117 4.320 0.010 0.000 0.291 157 A C -2.041 175.757 177.584 0.357 0.000 1.096 157 A CA -0.656 51.477 52.037 0.161 0.000 0.684 157 A CB 1.415 20.434 19.000 0.032 0.000 1.282 157 A HN 0.665 nan 8.150 nan 0.000 0.412 158 Y N -0.829 119.582 120.300 0.186 0.000 2.512 158 Y HA 0.817 5.372 4.550 0.010 0.000 0.348 158 Y C -0.049 175.929 175.900 0.130 0.000 0.990 158 Y CA -1.172 57.016 58.100 0.146 0.000 1.033 158 Y CB 1.075 39.606 38.460 0.119 0.000 1.259 158 Y HN 0.739 nan 8.280 nan 0.000 0.461 159 R N 1.482 122.112 120.500 0.216 0.000 2.679 159 R HA 0.118 4.464 4.340 0.010 0.000 0.268 159 R C -0.857 175.573 176.300 0.216 0.000 1.044 159 R CA 0.600 56.782 56.100 0.137 0.000 1.105 159 R CB 0.306 30.662 30.300 0.093 0.000 0.989 159 R HN 0.973 nan 8.270 nan 0.000 0.447 160 Y N 1.019 121.307 120.300 -0.020 0.000 3.042 160 Y HA 0.092 4.648 4.550 0.010 0.000 0.230 160 Y C -1.025 174.868 175.900 -0.012 0.000 1.107 160 Y CA -0.316 57.764 58.100 -0.032 0.000 1.346 160 Y CB 0.394 38.743 38.460 -0.184 0.000 1.421 160 Y HN 0.562 nan 8.280 nan 0.000 0.438 161 Y N 3.089 123.387 120.300 -0.003 0.000 2.328 161 Y HA 0.424 4.980 4.550 0.010 0.000 0.337 161 Y C -0.688 175.187 175.900 -0.042 0.000 1.008 161 Y CA -1.331 56.729 58.100 -0.066 0.000 1.129 161 Y CB 0.689 39.139 38.460 -0.016 0.000 1.185 161 Y HN 0.068 nan 8.280 nan 0.000 0.476 162 D N 8.460 128.494 120.400 -0.611 0.000 2.316 162 D HA 0.209 4.855 4.640 0.010 0.000 0.245 162 D C -2.008 173.829 176.300 -0.772 0.000 1.171 162 D CA -2.212 51.491 54.000 -0.496 0.000 0.856 162 D CB 1.897 42.506 40.800 -0.318 0.000 1.090 162 D HN 0.386 nan 8.370 nan 0.000 0.476 163 P HA -0.021 nan 4.420 nan 0.000 0.227 163 P C 0.827 178.000 177.300 -0.212 0.000 1.161 163 P CA 0.817 63.733 63.100 -0.306 0.000 0.788 163 P CB 0.376 32.090 31.700 0.023 0.000 0.822 164 K N -0.261 120.025 120.400 -0.190 0.000 2.097 164 K HA -0.067 4.259 4.320 0.010 0.000 0.206 164 K C 1.576 178.075 176.600 -0.169 0.000 1.049 164 K CA 2.038 58.240 56.287 -0.142 0.000 0.933 164 K CB -0.975 31.459 32.500 -0.110 0.000 0.717 164 K HN 0.269 nan 8.250 nan 0.000 0.442 165 T N -3.449 110.974 114.554 -0.218 0.000 3.003 165 T HA 0.165 4.521 4.350 0.010 0.000 0.261 165 T C 0.701 175.256 174.700 -0.241 0.000 1.003 165 T CA -0.181 61.800 62.100 -0.199 0.000 0.917 165 T CB -0.233 68.545 68.868 -0.150 0.000 1.084 165 T HN 0.262 nan 8.240 nan 0.000 0.522 166 C N 2.603 121.711 119.300 -0.321 0.000 4.497 166 C HA -0.097 4.369 4.460 0.010 0.000 0.292 166 C C 1.018 176.006 174.990 -0.003 0.000 1.366 166 C CA 0.462 59.376 59.018 -0.173 0.000 1.987 166 C CB -2.974 24.614 27.740 -0.254 0.000 1.241 166 C HN 1.015 nan 8.230 nan 0.000 0.788 167 S N -1.529 114.070 115.700 -0.169 0.000 2.911 167 S HA 0.846 5.322 4.470 0.010 0.000 0.319 167 S C -0.686 173.818 174.600 -0.160 0.000 1.154 167 S CA -0.997 57.166 58.200 -0.062 0.000 0.857 167 S CB 1.131 64.299 63.200 -0.053 0.000 1.279 167 S HN 0.675 nan 8.310 nan 0.000 0.593 168 L N 1.712 122.834 121.223 -0.169 0.000 2.416 168 L HA 0.440 4.786 4.340 0.010 0.000 0.272 168 L C -0.265 176.482 176.870 -0.205 0.000 1.161 168 L CA 0.298 54.968 54.840 -0.284 0.000 0.845 168 L CB 0.423 42.292 42.059 -0.316 0.000 1.119 168 L HN 0.824 nan 8.230 nan 0.000 0.464 169 D N 3.339 123.604 120.400 -0.224 0.000 2.943 169 D HA -0.023 4.623 4.640 0.010 0.000 0.249 169 D C 1.105 177.365 176.300 -0.067 0.000 1.231 169 D CA -0.093 53.834 54.000 -0.121 0.000 0.979 169 D CB -0.293 40.446 40.800 -0.103 0.000 1.053 169 D HN 0.489 nan 8.370 nan 0.000 0.504 170 F N 1.153 120.993 119.950 -0.183 0.000 2.085 170 F HA -0.310 4.223 4.527 0.010 0.000 0.299 170 F C 1.978 177.725 175.800 -0.088 0.000 1.096 170 F CA 1.837 59.748 58.000 -0.149 0.000 1.227 170 F CB -0.581 38.335 39.000 -0.140 0.000 0.983 170 F HN 0.157 nan 8.300 nan 0.000 0.482 171 T N -0.398 114.075 114.554 -0.134 0.000 2.674 171 T HA -0.134 4.222 4.350 0.010 0.000 0.265 171 T C 2.170 176.771 174.700 -0.164 0.000 1.039 171 T CA 1.545 63.536 62.100 -0.182 0.000 1.150 171 T CB -1.310 67.516 68.868 -0.070 0.000 0.864 171 T HN 0.455 nan 8.240 nan 0.000 0.427 172 G N 0.922 109.664 108.800 -0.097 0.000 2.432 172 G HA2 -0.009 3.957 3.960 0.010 0.000 0.219 172 G HA3 -0.009 3.957 3.960 0.010 0.000 0.219 172 G C 1.766 176.647 174.900 -0.032 0.000 1.135 172 G CA 0.916 45.986 45.100 -0.050 0.000 0.767 172 G HN 0.593 nan 8.290 nan 0.000 0.550 173 A N 0.676 123.461 122.820 -0.058 0.000 1.854 173 A HA 0.103 4.429 4.320 0.010 0.000 0.214 173 A C 2.452 179.959 177.584 -0.128 0.000 1.192 173 A CA 1.741 53.779 52.037 0.002 0.000 0.611 173 A CB -0.331 18.681 19.000 0.020 0.000 0.832 173 A HN 0.266 nan 8.150 nan 0.000 0.442 174 M N -0.422 118.998 119.600 -0.299 0.000 2.086 174 M HA -0.139 4.347 4.480 0.010 0.000 0.261 174 M C 2.029 178.213 176.300 -0.192 0.000 1.067 174 M CA 1.455 56.564 55.300 -0.318 0.000 1.116 174 M CB -1.435 30.853 32.600 -0.520 0.000 1.348 174 M HN 0.519 nan 8.290 nan 0.000 0.407 175 E N 0.455 120.559 120.200 -0.160 0.000 2.038 175 E HA -0.229 4.127 4.350 0.010 0.000 0.195 175 E C 1.665 178.221 176.600 -0.072 0.000 1.000 175 E CA 1.580 57.921 56.400 -0.098 0.000 0.803 175 E CB -0.045 29.611 29.700 -0.073 0.000 0.750 175 E HN 0.427 nan 8.360 nan 0.000 0.448 176 D N 0.317 120.688 120.400 -0.049 0.000 2.092 176 D HA -0.144 4.502 4.640 0.010 0.000 0.193 176 D C 2.017 178.265 176.300 -0.087 0.000 0.994 176 D CA 0.899 54.890 54.000 -0.014 0.000 0.828 176 D CB -0.282 40.568 40.800 0.084 0.000 0.963 176 D HN 0.158 nan 8.370 nan 0.000 0.450 177 I N 0.795 121.279 120.570 -0.143 0.000 2.179 177 I HA -0.269 3.907 4.170 0.010 0.000 0.242 177 I C 2.324 178.337 176.117 -0.174 0.000 1.088 177 I CA 0.877 62.044 61.300 -0.223 0.000 1.357 177 I CB -0.241 37.599 38.000 -0.267 0.000 1.051 177 I HN -0.104 nan 8.210 nan 0.000 0.409 178 S N 0.597 116.218 115.700 -0.130 0.000 2.400 178 S HA -0.243 4.233 4.470 0.010 0.000 0.234 178 S C 1.858 176.404 174.600 -0.090 0.000 1.049 178 S CA 1.444 59.585 58.200 -0.099 0.000 1.039 178 S CB -0.308 62.842 63.200 -0.082 0.000 0.856 178 S HN 0.420 nan 8.310 nan 0.000 0.465 179 K N 0.423 120.767 120.400 -0.094 0.000 2.365 179 K HA 0.188 4.514 4.320 0.010 0.000 0.197 179 K C 0.533 177.067 176.600 -0.110 0.000 1.042 179 K CA 0.144 56.386 56.287 -0.076 0.000 0.987 179 K CB -0.094 32.378 32.500 -0.046 0.000 0.779 179 K HN 0.409 nan 8.250 nan 0.000 0.484 180 I N 3.864 124.309 120.570 -0.208 0.000 2.683 180 I HA -0.031 4.145 4.170 0.010 0.000 0.286 180 I C -2.132 173.892 176.117 -0.154 0.000 1.175 180 I CA -1.753 59.347 61.300 -0.333 0.000 1.429 180 I CB 0.079 37.735 38.000 -0.574 0.000 1.371 180 I HN -0.215 nan 8.210 nan 0.000 0.569 181 P HA 0.024 nan 4.420 nan 0.000 0.266 181 P C -0.570 176.739 177.300 0.014 0.000 1.195 181 P CA -0.018 63.086 63.100 0.007 0.000 0.768 181 P CB 0.368 32.112 31.700 0.073 0.000 0.838 182 E N 2.240 122.452 120.200 0.020 0.000 2.436 182 E HA -0.074 4.282 4.350 0.010 0.000 0.262 182 E C 0.312 176.955 176.600 0.071 0.000 1.063 182 E CA 0.199 56.614 56.400 0.026 0.000 0.944 182 E CB -0.031 29.677 29.700 0.013 0.000 0.950 182 E HN 0.313 nan 8.360 nan 0.000 0.444 183 K N -0.410 120.040 120.400 0.083 0.000 3.209 183 K HA -0.169 4.157 4.320 0.010 0.000 0.289 183 K C -0.459 176.339 176.600 0.330 0.000 1.191 183 K CA 0.331 56.716 56.287 0.164 0.000 0.851 183 K CB -1.514 31.026 32.500 0.067 0.000 1.242 183 K HN 0.329 nan 8.250 nan 0.000 0.480 184 S N 0.089 115.938 115.700 0.249 0.000 2.707 184 S HA 0.587 5.063 4.470 0.010 0.000 0.276 184 S C 0.427 175.180 174.600 0.255 0.000 1.179 184 S CA -0.751 57.633 58.200 0.307 0.000 0.992 184 S CB 1.063 64.427 63.200 0.272 0.000 1.030 184 S HN 0.213 nan 8.310 nan 0.000 0.554 185 I N 1.510 122.215 120.570 0.224 0.000 2.359 185 I HA 0.461 4.637 4.170 0.010 0.000 0.294 185 I C -0.482 175.712 176.117 0.129 0.000 0.987 185 I CA -0.093 61.253 61.300 0.077 0.000 1.225 185 I CB 1.041 39.003 38.000 -0.063 0.000 1.366 185 I HN 0.439 nan 8.210 nan 0.000 0.466 186 I N 7.210 127.830 120.570 0.084 0.000 2.418 186 I HA 0.399 4.575 4.170 0.010 0.000 0.287 186 I C -1.129 175.016 176.117 0.046 0.000 1.008 186 I CA -0.809 60.540 61.300 0.083 0.000 1.104 186 I CB 1.419 39.415 38.000 -0.007 0.000 1.264 186 I HN 0.493 nan 8.210 nan 0.000 0.438 187 L N 8.399 129.642 121.223 0.033 0.000 2.281 187 L HA 0.543 4.889 4.340 0.010 0.000 0.285 187 L C -1.420 175.467 176.870 0.029 0.000 1.074 187 L CA -0.065 54.733 54.840 -0.070 0.000 0.817 187 L CB 0.627 42.524 42.059 -0.270 0.000 1.168 187 L HN 0.575 nan 8.230 nan 0.000 0.434 188 L N 4.889 126.063 121.223 -0.082 0.000 2.381 188 L HA 0.493 4.839 4.340 0.010 0.000 0.268 188 L C -0.642 176.310 176.870 0.137 0.000 0.997 188 L CA -0.738 54.101 54.840 -0.002 0.000 0.818 188 L CB 1.862 43.665 42.059 -0.427 0.000 1.310 188 L HN 0.557 nan 8.230 nan 0.000 0.416 189 H N 1.667 120.851 119.070 0.190 0.000 2.562 189 H HA 0.228 4.790 4.556 0.010 0.000 0.314 189 H C 0.567 176.172 175.328 0.462 0.000 1.079 189 H CA -0.331 55.891 56.048 0.289 0.000 1.349 189 H CB 2.045 31.980 29.762 0.288 0.000 1.432 189 H HN 0.881 nan 8.280 nan 0.000 0.479 190 A N 3.578 126.726 122.820 0.547 0.000 1.940 190 A HA -0.097 4.229 4.320 0.010 0.000 0.219 190 A C 1.105 178.951 177.584 0.437 0.000 1.176 190 A CA 1.486 53.805 52.037 0.471 0.000 0.631 190 A CB -0.429 18.735 19.000 0.272 0.000 0.814 190 A HN 0.869 nan 8.150 nan 0.000 0.446 191 C N -6.774 112.801 119.300 0.458 0.000 3.197 191 C HA 0.647 5.113 4.460 0.010 0.000 0.343 191 C C 0.500 175.734 174.990 0.406 0.000 1.291 191 C CA -0.742 58.529 59.018 0.422 0.000 1.191 191 C CB 0.771 28.696 27.740 0.309 0.000 1.444 191 C HN 2.266 nan 8.230 nan 0.000 0.468 192 A N 1.042 124.052 122.820 0.316 0.000 2.667 192 A HA -0.121 4.205 4.320 0.010 0.000 0.298 192 A C 0.372 178.109 177.584 0.255 0.000 1.483 192 A CA 1.333 53.494 52.037 0.206 0.000 0.738 192 A CB -2.398 16.617 19.000 0.025 0.000 1.067 192 A HN 2.332 nan 8.150 nan 0.000 0.451 193 H N 0.470 119.661 119.070 0.201 0.000 3.173 193 H HA 0.085 4.648 4.556 0.010 0.000 0.311 193 H C 0.294 175.663 175.328 0.068 0.000 0.972 193 H CA 1.753 57.845 56.048 0.073 0.000 1.384 193 H CB 0.390 30.110 29.762 -0.070 0.000 1.349 193 H HN 0.707 nan 8.280 nan 0.000 0.582 194 N N 6.576 125.013 118.700 -0.438 0.000 2.392 194 N HA 0.189 4.935 4.740 0.010 0.000 0.283 194 N C -2.328 172.844 175.510 -0.563 0.000 1.003 194 N CA -2.344 50.533 53.050 -0.289 0.000 0.892 194 N CB 1.755 40.205 38.487 -0.063 0.000 1.193 194 N HN 0.357 nan 8.380 nan 0.000 0.487 195 P HA 0.139 nan 4.420 nan 0.000 0.268 195 P C 0.710 177.880 177.300 -0.218 0.000 1.329 195 P CA 0.214 63.119 63.100 -0.325 0.000 0.899 195 P CB 0.224 31.789 31.700 -0.224 0.000 1.378 196 T N -4.422 109.995 114.554 -0.229 0.000 2.978 196 T HA 0.200 4.556 4.350 0.010 0.000 0.262 196 T C 1.727 176.491 174.700 0.107 0.000 1.063 196 T CA 1.379 63.294 62.100 -0.308 0.000 1.140 196 T CB -1.056 67.451 68.868 -0.600 0.000 0.886 196 T HN 0.175 nan 8.240 nan 0.000 0.470 197 G N 0.520 109.446 108.800 0.210 0.000 2.195 197 G HA2 -0.219 3.747 3.960 0.010 0.000 0.246 197 G HA3 -0.219 3.747 3.960 0.010 0.000 0.246 197 G C 0.096 175.125 174.900 0.216 0.000 0.984 197 G CA -0.012 45.219 45.100 0.218 0.000 0.633 197 G HN 0.790 nan 8.290 nan 0.000 0.525 198 V N 1.949 121.998 119.914 0.224 0.000 2.427 198 V HA 0.524 4.650 4.120 0.010 0.000 0.268 198 V C -0.225 175.995 176.094 0.210 0.000 1.046 198 V CA -0.278 62.135 62.300 0.188 0.000 0.970 198 V CB 1.388 33.320 31.823 0.182 0.000 1.001 198 V HN 0.265 nan 8.190 nan 0.000 0.476 199 D N 5.673 126.175 120.400 0.170 0.000 2.433 199 D HA 0.578 5.224 4.640 0.010 0.000 0.236 199 D C -2.496 173.829 176.300 0.041 0.000 1.026 199 D CA -1.388 52.741 54.000 0.215 0.000 0.884 199 D CB 2.169 43.145 40.800 0.294 0.000 1.384 199 D HN 0.265 nan 8.370 nan 0.000 0.477 200 P HA 0.341 nan 4.420 nan 0.000 0.276 200 P C -0.196 177.025 177.300 -0.131 0.000 1.252 200 P CA -0.483 62.423 63.100 -0.322 0.000 0.802 200 P CB 0.956 32.163 31.700 -0.822 0.000 1.035 201 R N 0.228 120.639 120.500 -0.149 0.000 2.546 201 R HA 0.207 4.553 4.340 0.010 0.000 0.266 201 R C 1.614 177.939 176.300 0.042 0.000 1.086 201 R CA -0.618 55.454 56.100 -0.048 0.000 1.160 201 R CB 0.057 30.287 30.300 -0.116 0.000 1.138 201 R HN 0.509 nan 8.270 nan 0.000 0.567 202 Q N 1.567 121.352 119.800 -0.026 0.000 2.062 202 Q HA -0.285 4.061 4.340 0.010 0.000 0.209 202 Q C 1.716 177.711 176.000 -0.007 0.000 0.996 202 Q CA 2.359 58.062 55.803 -0.167 0.000 0.859 202 Q CB -0.087 28.225 28.738 -0.710 0.000 0.920 202 Q HN 0.716 nan 8.270 nan 0.000 0.415 203 E N 0.578 120.735 120.200 -0.071 0.000 2.118 203 E HA -0.276 4.080 4.350 0.010 0.000 0.195 203 E C 1.783 178.361 176.600 -0.036 0.000 0.992 203 E CA 1.884 58.259 56.400 -0.042 0.000 0.804 203 E CB -0.466 29.185 29.700 -0.081 0.000 0.741 203 E HN 0.702 nan 8.360 nan 0.000 0.458 204 Q N -0.652 119.052 119.800 -0.160 0.000 2.230 204 Q HA -0.050 4.296 4.340 0.010 0.000 0.202 204 Q C 1.916 177.967 176.000 0.084 0.000 0.963 204 Q CA 1.154 56.778 55.803 -0.299 0.000 0.866 204 Q CB -0.229 28.099 28.738 -0.684 0.000 0.931 204 Q HN 0.396 nan 8.270 nan 0.000 0.452 205 W N 1.464 122.864 121.300 0.166 0.000 2.409 205 W HA -0.080 4.586 4.660 0.010 0.000 0.299 205 W C 2.140 178.808 176.519 0.248 0.000 1.203 205 W CA 0.519 58.062 57.345 0.330 0.000 1.298 205 W CB 0.246 29.980 29.460 0.458 0.000 1.127 205 W HN 0.009 nan 8.180 nan 0.000 0.528 206 K N 0.415 121.019 120.400 0.340 0.000 2.020 206 K HA -0.242 4.084 4.320 0.010 0.000 0.212 206 K C 1.684 178.425 176.600 0.235 0.000 1.050 206 K CA 1.933 58.330 56.287 0.184 0.000 0.929 206 K CB -0.462 32.140 32.500 0.170 0.000 0.714 206 K HN 0.184 nan 8.250 nan 0.000 0.443 207 E N 0.670 121.015 120.200 0.241 0.000 2.118 207 E HA -0.200 4.156 4.350 0.010 0.000 0.195 207 E C 2.074 178.803 176.600 0.215 0.000 0.992 207 E CA 1.037 57.582 56.400 0.241 0.000 0.804 207 E CB -0.082 29.834 29.700 0.359 0.000 0.741 207 E HN 0.253 nan 8.360 nan 0.000 0.458 208 L N 0.100 121.501 121.223 0.296 0.000 2.109 208 L HA -0.120 4.226 4.340 0.010 0.000 0.207 208 L C 2.503 179.469 176.870 0.161 0.000 1.086 208 L CA 0.828 55.824 54.840 0.260 0.000 0.760 208 L CB -0.291 42.017 42.059 0.414 0.000 0.910 208 L HN 0.117 nan 8.230 nan 0.000 0.437 209 A N -0.132 122.728 122.820 0.067 0.000 1.898 209 A HA -0.216 4.110 4.320 0.010 0.000 0.216 209 A C 2.536 179.989 177.584 -0.218 0.000 1.181 209 A CA 1.844 53.592 52.037 -0.481 0.000 0.620 209 A CB -0.710 17.928 19.000 -0.604 0.000 0.819 209 A HN 0.492 nan 8.150 nan 0.000 0.442 210 S N -0.443 115.236 115.700 -0.034 0.000 2.399 210 S HA -0.111 4.365 4.470 0.010 0.000 0.231 210 S C 1.744 176.328 174.600 -0.028 0.000 1.022 210 S CA 1.568 59.759 58.200 -0.015 0.000 0.983 210 S CB -0.695 62.526 63.200 0.036 0.000 0.803 210 S HN 0.239 nan 8.310 nan 0.000 0.480 211 V N 1.267 121.169 119.914 -0.020 0.000 2.407 211 V HA -0.041 4.085 4.120 0.010 0.000 0.245 211 V C 2.679 178.749 176.094 -0.041 0.000 1.041 211 V CA 1.299 63.579 62.300 -0.033 0.000 1.040 211 V CB -0.625 31.171 31.823 -0.045 0.000 0.671 211 V HN 0.445 nan 8.190 nan 0.000 0.455 212 V N 0.230 120.121 119.914 -0.038 0.000 2.332 212 V HA -0.345 3.781 4.120 0.010 0.000 0.248 212 V C 2.452 178.531 176.094 -0.024 0.000 1.055 212 V CA 2.569 64.861 62.300 -0.012 0.000 1.038 212 V CB -0.618 31.250 31.823 0.076 0.000 0.651 212 V HN 0.569 nan 8.190 nan 0.000 0.450 213 K N -0.021 120.338 120.400 -0.067 0.000 2.009 213 K HA -0.242 4.084 4.320 0.010 0.000 0.210 213 K C 2.290 178.871 176.600 -0.030 0.000 1.049 213 K CA 1.829 58.086 56.287 -0.050 0.000 0.929 213 K CB -0.209 32.246 32.500 -0.074 0.000 0.714 213 K HN 0.327 nan 8.250 nan 0.000 0.440 214 K N 0.276 120.656 120.400 -0.033 0.000 2.000 214 K HA -0.173 4.153 4.320 0.010 0.000 0.218 214 K C 1.899 178.485 176.600 -0.023 0.000 1.053 214 K CA 1.947 58.218 56.287 -0.026 0.000 0.946 214 K CB -0.107 32.377 32.500 -0.027 0.000 0.723 214 K HN 0.171 nan 8.250 nan 0.000 0.446 215 R N 0.842 121.326 120.500 -0.027 0.000 2.357 215 R HA -0.058 4.288 4.340 0.010 0.000 0.202 215 R C 0.269 176.562 176.300 -0.011 0.000 1.047 215 R CA 0.325 56.409 56.100 -0.026 0.000 1.034 215 R CB -1.027 29.247 30.300 -0.043 0.000 0.875 215 R HN 0.491 nan 8.270 nan 0.000 0.473 216 N N 0.918 119.614 118.700 -0.007 0.000 2.714 216 N HA -0.176 4.570 4.740 0.010 0.000 0.253 216 N C -0.942 174.587 175.510 0.032 0.000 1.024 216 N CA 0.025 53.075 53.050 0.001 0.000 0.726 216 N CB -0.612 37.862 38.487 -0.020 0.000 0.908 216 N HN 0.217 nan 8.380 nan 0.000 0.542 217 L N 1.089 122.340 121.223 0.048 0.000 2.379 217 L HA 0.396 4.742 4.340 0.010 0.000 0.269 217 L C 0.514 177.456 176.870 0.120 0.000 1.084 217 L CA -0.824 54.064 54.840 0.081 0.000 0.802 217 L CB 1.137 43.224 42.059 0.046 0.000 1.175 217 L HN 0.119 nan 8.230 nan 0.000 0.448 218 L N 2.873 124.178 121.223 0.138 0.000 2.268 218 L HA 0.479 4.825 4.340 0.010 0.000 0.289 218 L C 0.194 177.123 176.870 0.097 0.000 1.064 218 L CA 0.014 54.919 54.840 0.109 0.000 0.824 218 L CB 0.716 42.762 42.059 -0.021 0.000 1.202 218 L HN 0.630 nan 8.230 nan 0.000 0.433 219 A N 4.862 127.782 122.820 0.167 0.000 2.366 219 A HA 0.354 4.680 4.320 0.010 0.000 0.272 219 A C -1.202 176.504 177.584 0.203 0.000 1.135 219 A CA -0.243 51.894 52.037 0.166 0.000 0.804 219 A CB 0.043 19.203 19.000 0.267 0.000 1.064 219 A HN 0.660 nan 8.150 nan 0.000 0.499 220 Y N 3.271 123.568 120.300 -0.004 0.000 2.388 220 Y HA 0.545 5.101 4.550 0.010 0.000 0.328 220 Y C -1.408 174.504 175.900 0.021 0.000 0.963 220 Y CA -1.996 56.152 58.100 0.079 0.000 1.240 220 Y CB 0.351 38.861 38.460 0.083 0.000 1.118 220 Y HN 0.551 nan 8.280 nan 0.000 0.484 221 F N 3.979 124.136 119.950 0.345 0.000 2.410 221 F HA 0.232 4.765 4.527 0.010 0.000 0.348 221 F C 0.399 176.289 175.800 0.149 0.000 1.106 221 F CA -0.273 57.819 58.000 0.152 0.000 1.163 221 F CB 0.847 39.856 39.000 0.015 0.000 1.129 221 F HN 0.381 nan 8.300 nan 0.000 0.516 222 D N 4.969 125.473 120.400 0.173 0.000 2.427 222 D HA 0.193 4.839 4.640 0.010 0.000 0.226 222 D C -0.898 175.447 176.300 0.074 0.000 1.076 222 D CA -0.335 53.696 54.000 0.051 0.000 0.849 222 D CB 0.783 41.508 40.800 -0.125 0.000 1.052 222 D HN 0.498 nan 8.370 nan 0.000 0.515 223 M N 3.984 123.613 119.600 0.048 0.000 2.208 223 M HA 0.485 4.971 4.480 0.010 0.000 0.352 223 M C -0.359 175.846 176.300 -0.158 0.000 1.137 223 M CA -0.456 54.845 55.300 0.002 0.000 1.091 223 M CB 0.946 33.544 32.600 -0.003 0.000 1.309 223 M HN 0.418 nan 8.290 nan 0.000 0.408 224 A N 3.669 126.315 122.820 -0.289 0.000 2.465 224 A HA 0.255 4.581 4.320 0.010 0.000 0.255 224 A C -0.320 176.722 177.584 -0.904 0.000 1.274 224 A CA 0.008 51.652 52.037 -0.654 0.000 0.920 224 A CB 0.027 18.468 19.000 -0.932 0.000 1.033 224 A HN 0.861 nan 8.150 nan 0.000 0.516 225 Y N -0.649 119.640 120.300 -0.018 0.000 2.768 225 Y HA 0.268 4.824 4.550 0.010 0.000 0.249 225 Y C 0.596 176.581 175.900 0.142 0.000 1.146 225 Y CA -0.957 57.182 58.100 0.066 0.000 1.171 225 Y CB -0.204 38.358 38.460 0.169 0.000 1.249 225 Y HN 0.397 nan 8.280 nan 0.000 0.567 226 Q N 0.921 120.819 119.800 0.164 0.000 2.269 226 Q HA 0.258 4.604 4.340 0.010 0.000 0.300 226 Q C 1.367 177.476 176.000 0.181 0.000 1.070 226 Q CA 1.790 57.679 55.803 0.144 0.000 0.957 226 Q CB 0.334 29.112 28.738 0.066 0.000 1.131 226 Q HN 0.802 nan 8.270 nan 0.000 0.377 227 G N 3.810 112.677 108.800 0.112 0.000 2.347 227 G HA2 -0.372 3.594 3.960 0.010 0.000 0.247 227 G HA3 -0.372 3.594 3.960 0.010 0.000 0.247 227 G C 0.299 175.221 174.900 0.036 0.000 1.037 227 G CA 0.402 45.502 45.100 -0.000 0.000 0.622 227 G HN 0.724 nan 8.290 nan 0.000 0.521 228 F N 2.191 122.157 119.950 0.027 0.000 2.512 228 F HA 0.533 5.066 4.527 0.011 0.000 0.296 228 F C 2.436 178.247 175.800 0.020 0.000 1.110 228 F CA 1.785 59.808 58.000 0.039 0.000 1.446 228 F CB -0.083 39.005 39.000 0.148 0.000 1.092 228 F HN 0.378 nan 8.300 nan 0.000 0.554 229 A N -0.057 122.835 122.820 0.120 0.000 1.849 229 A HA -0.073 4.253 4.320 0.010 0.000 0.214 229 A C 2.290 179.832 177.584 -0.069 0.000 1.269 229 A CA 1.523 53.580 52.037 0.034 0.000 0.605 229 A CB -1.370 17.723 19.000 0.154 0.000 0.937 229 A HN 0.374 nan 8.150 nan 0.000 0.461 230 S N -2.306 113.377 115.700 -0.027 0.000 2.446 230 S HA 0.376 4.852 4.470 0.010 0.000 0.225 230 S C 1.489 176.030 174.600 -0.099 0.000 1.016 230 S CA 1.339 59.508 58.200 -0.052 0.000 0.943 230 S CB 0.174 63.365 63.200 -0.016 0.000 0.786 230 S HN 2.073 nan 8.310 nan 0.000 0.508 231 G N 0.662 109.392 108.800 -0.116 0.000 2.195 231 G HA2 -0.166 3.800 3.960 0.010 0.000 0.224 231 G HA3 -0.166 3.800 3.960 0.010 0.000 0.224 231 G C -0.362 174.453 174.900 -0.141 0.000 0.990 231 G CA 0.105 45.112 45.100 -0.155 0.000 0.639 231 G HN 0.636 nan 8.290 nan 0.000 0.514 232 D N 0.759 121.102 120.400 -0.094 0.000 2.344 232 D HA 0.485 5.131 4.640 0.010 0.000 0.239 232 D C 2.034 178.300 176.300 -0.057 0.000 1.064 232 D CA -0.395 53.557 54.000 -0.079 0.000 0.829 232 D CB 0.843 41.615 40.800 -0.048 0.000 1.129 232 D HN 0.431 nan 8.370 nan 0.000 0.506 233 I N 1.323 121.846 120.570 -0.078 0.000 2.493 233 I HA -0.109 4.066 4.170 0.010 0.000 0.254 233 I C 1.111 177.226 176.117 -0.002 0.000 1.160 233 I CA 0.426 61.705 61.300 -0.036 0.000 1.445 233 I CB -0.108 37.871 38.000 -0.034 0.000 1.086 233 I HN 0.101 nan 8.210 nan 0.000 0.433 234 N N 1.888 120.587 118.700 -0.001 0.000 2.148 234 N HA -0.127 4.619 4.740 0.010 0.000 0.186 234 N C 2.005 177.554 175.510 0.065 0.000 1.031 234 N CA 1.244 54.308 53.050 0.022 0.000 0.848 234 N CB -0.447 38.054 38.487 0.023 0.000 1.005 234 N HN 0.407 nan 8.380 nan 0.000 0.427 235 R N 1.154 121.689 120.500 0.058 0.000 2.103 235 R HA -0.121 4.224 4.340 0.010 0.000 0.242 235 R C 0.758 177.118 176.300 0.099 0.000 1.142 235 R CA 1.617 57.762 56.100 0.076 0.000 0.960 235 R CB -0.030 30.282 30.300 0.021 0.000 0.858 235 R HN 0.082 nan 8.270 nan 0.000 0.439 236 D N -0.666 119.776 120.400 0.070 0.000 2.350 236 D HA -0.054 4.592 4.640 0.010 0.000 0.216 236 D C 0.824 177.163 176.300 0.064 0.000 0.968 236 D CA 1.164 55.216 54.000 0.088 0.000 0.894 236 D CB 0.345 41.200 40.800 0.092 0.000 0.909 236 D HN 0.414 nan 8.370 nan 0.000 0.520 237 A N -1.162 121.678 122.820 0.033 0.000 2.431 237 A HA 0.122 4.448 4.320 0.010 0.000 0.239 237 A C 1.641 179.176 177.584 -0.083 0.000 1.230 237 A CA -0.459 51.545 52.037 -0.055 0.000 0.928 237 A CB -0.679 18.269 19.000 -0.087 0.000 1.006 237 A HN 0.229 nan 8.150 nan 0.000 0.520 238 W N 1.267 122.479 121.300 -0.147 0.000 2.290 238 W HA -0.383 4.282 4.660 0.010 0.000 0.323 238 W C 2.206 178.585 176.519 -0.232 0.000 1.260 238 W CA 3.235 60.497 57.345 -0.140 0.000 1.266 238 W CB -0.083 29.331 29.460 -0.077 0.000 1.149 238 W HN 0.379 nan 8.180 nan 0.000 0.482 239 A N -0.252 122.446 122.820 -0.203 0.000 1.902 239 A HA -0.217 4.109 4.320 0.010 0.000 0.217 239 A C 1.905 179.057 177.584 -0.719 0.000 1.181 239 A CA 1.833 53.472 52.037 -0.665 0.000 0.623 239 A CB -1.246 16.766 19.000 -1.647 0.000 0.818 239 A HN 0.467 nan 8.150 nan 0.000 0.443 240 L N -0.044 120.648 121.223 -0.886 0.000 2.012 240 L HA -0.165 4.181 4.340 0.010 0.000 0.210 240 L C 2.423 178.923 176.870 -0.618 0.000 1.073 240 L CA 2.096 56.221 54.840 -1.191 0.000 0.748 240 L CB -0.603 40.929 42.059 -0.879 0.000 0.891 240 L HN 0.364 nan 8.230 nan 0.000 0.431 241 R N -1.537 118.686 120.500 -0.461 0.000 2.073 241 R HA -0.222 4.124 4.340 0.010 0.000 0.234 241 R C 2.364 178.462 176.300 -0.336 0.000 1.134 241 R CA 1.666 57.551 56.100 -0.358 0.000 0.952 241 R CB -0.832 29.262 30.300 -0.345 0.000 0.850 241 R HN 0.550 nan 8.270 nan 0.000 0.433 242 H N -0.240 118.485 119.070 -0.575 0.000 2.387 242 H HA -0.134 4.428 4.556 0.010 0.000 0.299 242 H C 1.599 176.842 175.328 -0.142 0.000 1.099 242 H CA 1.735 57.471 56.048 -0.519 0.000 1.315 242 H CB -0.009 29.198 29.762 -0.924 0.000 1.380 242 H HN 0.074 nan 8.280 nan 0.000 0.513 243 F N -0.137 119.720 119.950 -0.156 0.000 2.186 243 F HA -0.083 4.450 4.527 0.010 0.000 0.299 243 F C 2.275 178.020 175.800 -0.091 0.000 1.090 243 F CA 1.079 59.069 58.000 -0.016 0.000 1.307 243 F CB -0.391 38.696 39.000 0.145 0.000 1.019 243 F HN 0.201 nan 8.300 nan 0.000 0.489 244 I N -0.103 120.485 120.570 0.029 0.000 2.163 244 I HA -0.254 3.922 4.170 0.010 0.000 0.240 244 I C 2.565 178.624 176.117 -0.097 0.000 1.081 244 I CA 1.570 62.848 61.300 -0.036 0.000 1.353 244 I CB -0.634 37.318 38.000 -0.080 0.000 1.054 244 I HN 0.118 nan 8.210 nan 0.000 0.407 245 E N 0.906 121.001 120.200 -0.174 0.000 2.267 245 E HA -0.273 4.083 4.350 0.010 0.000 0.197 245 E C 1.473 177.944 176.600 -0.214 0.000 0.998 245 E CA 1.112 57.392 56.400 -0.200 0.000 0.830 245 E CB -0.020 29.536 29.700 -0.241 0.000 0.751 245 E HN 0.481 nan 8.360 nan 0.000 0.491 246 Q N -0.293 119.355 119.800 -0.253 0.000 2.415 246 Q HA 0.086 4.432 4.340 0.010 0.000 0.206 246 Q C 1.061 176.989 176.000 -0.120 0.000 0.946 246 Q CA 0.807 56.476 55.803 -0.223 0.000 0.951 246 Q CB 0.472 29.041 28.738 -0.282 0.000 1.026 246 Q HN 0.514 nan 8.270 nan 0.000 0.510 247 G N 1.207 109.956 108.800 -0.085 0.000 2.147 247 G HA2 -0.258 3.708 3.960 0.010 0.000 0.244 247 G HA3 -0.258 3.708 3.960 0.010 0.000 0.244 247 G C 0.086 174.979 174.900 -0.012 0.000 1.005 247 G CA -0.116 44.957 45.100 -0.044 0.000 0.713 247 G HN 0.370 nan 8.290 nan 0.000 0.515 248 I N 1.622 122.199 120.570 0.011 0.000 2.297 248 I HA 0.208 4.384 4.170 0.010 0.000 0.291 248 I C -0.502 175.682 176.117 0.113 0.000 1.033 248 I CA -0.663 60.684 61.300 0.079 0.000 1.253 248 I CB 0.896 38.981 38.000 0.141 0.000 1.396 248 I HN -0.025 nan 8.210 nan 0.000 0.476 249 D N 7.571 128.027 120.400 0.093 0.000 2.352 249 D HA 0.176 4.822 4.640 0.010 0.000 0.245 249 D C 0.295 176.668 176.300 0.122 0.000 1.224 249 D CA 0.087 54.139 54.000 0.087 0.000 0.879 249 D CB 1.434 42.272 40.800 0.064 0.000 1.057 249 D HN 0.272 nan 8.370 nan 0.000 0.491 250 V N 0.354 120.347 119.914 0.131 0.000 3.513 250 V HA 0.683 4.809 4.120 0.010 0.000 0.297 250 V C 0.324 176.460 176.094 0.070 0.000 1.058 250 V CA -0.761 61.643 62.300 0.173 0.000 1.003 250 V CB 1.571 33.566 31.823 0.286 0.000 1.236 250 V HN 0.253 nan 8.190 nan 0.000 0.436 251 V N -0.028 119.928 119.914 0.071 0.000 2.735 251 V HA 0.906 5.032 4.120 0.010 0.000 0.310 251 V C -0.786 175.352 176.094 0.073 0.000 1.061 251 V CA -0.624 61.617 62.300 -0.098 0.000 0.913 251 V CB 1.254 32.913 31.823 -0.273 0.000 1.005 251 V HN 1.331 nan 8.190 nan 0.000 0.428 252 L N 2.806 124.031 121.223 0.004 0.000 2.424 252 L HA 0.917 5.263 4.340 0.010 0.000 0.258 252 L C -0.547 176.522 176.870 0.332 0.000 0.995 252 L CA -0.038 54.938 54.840 0.226 0.000 0.821 252 L CB 2.303 44.395 42.059 0.054 0.000 1.383 252 L HN 1.028 nan 8.230 nan 0.000 0.410 253 S N 2.149 118.086 115.700 0.395 0.000 2.502 253 S HA 0.694 5.170 4.470 0.010 0.000 0.304 253 S C -1.140 173.524 174.600 0.107 0.000 1.097 253 S CA -0.453 57.947 58.200 0.333 0.000 1.045 253 S CB 1.188 64.606 63.200 0.364 0.000 1.019 253 S HN 0.761 nan 8.310 nan 0.000 0.481 254 Q N 1.632 121.448 119.800 0.027 0.000 2.387 254 Q HA 0.655 5.001 4.340 0.010 0.000 0.273 254 Q C -1.294 174.584 176.000 -0.203 0.000 1.089 254 Q CA -0.745 54.970 55.803 -0.146 0.000 0.824 254 Q CB 2.245 30.843 28.738 -0.233 0.000 1.367 254 Q HN 0.612 nan 8.270 nan 0.000 0.443 255 S N 0.568 116.049 115.700 -0.366 0.000 2.547 255 S HA 0.455 4.931 4.470 0.010 0.000 0.281 255 S C -1.202 173.125 174.600 -0.455 0.000 1.118 255 S CA -0.351 57.657 58.200 -0.320 0.000 0.947 255 S CB 0.632 63.649 63.200 -0.306 0.000 1.053 255 S HN 0.635 nan 8.310 nan 0.000 0.482 256 Y N 2.662 122.912 120.300 -0.083 0.000 2.507 256 Y HA 0.385 4.940 4.550 0.010 0.000 0.254 256 Y C 2.058 177.833 175.900 -0.209 0.000 1.171 256 Y CA 0.248 58.290 58.100 -0.096 0.000 1.238 256 Y CB -0.156 38.285 38.460 -0.031 0.000 1.148 256 Y HN 0.819 nan 8.280 nan 0.000 0.525 257 A N 0.438 123.132 122.820 -0.211 0.000 1.908 257 A HA -0.223 4.103 4.320 0.010 0.000 0.218 257 A C 1.936 178.974 177.584 -0.910 0.000 1.181 257 A CA 2.087 53.848 52.037 -0.460 0.000 0.627 257 A CB -0.151 18.671 19.000 -0.297 0.000 0.818 257 A HN 0.350 nan 8.150 nan 0.000 0.445 258 K N -0.326 119.733 120.400 -0.568 0.000 2.225 258 K HA -0.008 4.318 4.320 0.010 0.000 0.204 258 K C 1.734 178.214 176.600 -0.199 0.000 1.047 258 K CA 0.865 56.848 56.287 -0.508 0.000 0.970 258 K CB -0.274 31.895 32.500 -0.551 0.000 0.939 258 K HN 0.566 nan 8.250 nan 0.000 0.472 259 N N 0.930 119.625 118.700 -0.009 0.000 2.272 259 N HA -0.178 4.568 4.740 0.010 0.000 0.185 259 N C 1.293 177.061 175.510 0.430 0.000 1.014 259 N CA 1.669 54.907 53.050 0.313 0.000 0.870 259 N CB -0.176 38.571 38.487 0.433 0.000 0.975 259 N HN 0.211 nan 8.380 nan 0.000 0.433 260 M N -1.988 117.739 119.600 0.212 0.000 2.308 260 M HA 0.291 4.777 4.480 0.010 0.000 0.269 260 M C 0.742 177.039 176.300 -0.005 0.000 1.040 260 M CA 0.418 55.802 55.300 0.140 0.000 1.024 260 M CB 0.811 33.409 32.600 -0.003 0.000 1.465 260 M HN 0.297 nan 8.290 nan 0.000 0.517 261 G N 1.759 110.477 108.800 -0.136 0.000 2.160 261 G HA2 -0.249 3.717 3.960 0.010 0.000 0.251 261 G HA3 -0.249 3.717 3.960 0.010 0.000 0.251 261 G C 0.461 175.259 174.900 -0.169 0.000 1.008 261 G CA 0.037 45.023 45.100 -0.191 0.000 0.724 261 G HN 0.475 nan 8.290 nan 0.000 0.514 262 L N -0.894 120.192 121.223 -0.229 0.000 2.599 262 L HA 0.153 4.499 4.340 0.010 0.000 0.230 262 L C 2.420 179.264 176.870 -0.045 0.000 1.141 262 L CA -0.177 54.602 54.840 -0.103 0.000 0.877 262 L CB -0.518 41.495 42.059 -0.077 0.000 1.009 262 L HN 0.348 nan 8.230 nan 0.000 0.447 263 Y N 0.987 121.295 120.300 0.013 0.000 1.657 263 Y HA -0.447 4.108 4.550 0.009 0.000 0.129 263 Y C 2.453 178.352 175.900 -0.001 0.000 0.911 263 Y CA 1.929 60.034 58.100 0.009 0.000 0.638 263 Y CB -1.723 36.751 38.460 0.024 0.000 0.592 263 Y HN 0.238 nan 8.280 nan 0.000 0.685 264 G N -0.935 107.977 108.800 0.186 0.000 2.625 264 G HA2 -0.123 3.843 3.960 0.010 0.000 0.214 264 G HA3 -0.123 3.843 3.960 0.010 0.000 0.214 264 G C 1.271 176.189 174.900 0.030 0.000 1.132 264 G CA 0.916 46.067 45.100 0.085 0.000 0.782 264 G HN 0.460 nan 8.290 nan 0.000 0.538 265 E N 0.438 120.646 120.200 0.013 0.000 2.385 265 E HA -0.003 4.353 4.350 0.010 0.000 0.194 265 E C 0.470 177.037 176.600 -0.055 0.000 1.013 265 E CA -0.021 56.360 56.400 -0.031 0.000 0.866 265 E CB 0.122 29.792 29.700 -0.050 0.000 0.832 265 E HN 0.236 nan 8.360 nan 0.000 0.500 266 R N -0.361 120.118 120.500 -0.034 0.000 3.152 266 R HA -0.148 4.198 4.340 0.010 0.000 0.252 266 R C -0.454 175.808 176.300 -0.063 0.000 0.930 266 R CA 0.794 56.868 56.100 -0.043 0.000 0.642 266 R CB -3.018 27.247 30.300 -0.059 0.000 1.205 266 R HN 0.140 nan 8.270 nan 0.000 0.452 267 A N 0.381 123.181 122.820 -0.032 0.000 2.288 267 A HA 0.858 5.184 4.320 0.010 0.000 0.320 267 A C 0.693 178.419 177.584 0.236 0.000 1.217 267 A CA 0.357 52.385 52.037 -0.016 0.000 0.840 267 A CB 1.827 20.754 19.000 -0.122 0.000 1.179 267 A HN 0.818 nan 8.150 nan 0.000 0.504 268 G N -0.393 108.603 108.800 0.326 0.000 2.550 268 G HA2 0.815 4.781 3.960 0.010 0.000 0.293 268 G HA3 0.815 4.781 3.960 0.010 0.000 0.293 268 G C -1.082 174.087 174.900 0.448 0.000 1.402 268 G CA 0.179 45.504 45.100 0.375 0.000 0.784 268 G HN 1.872 nan 8.290 nan 0.000 0.482 269 A N -0.940 122.056 122.820 0.294 0.000 2.587 269 A HA 0.795 5.121 4.320 0.010 0.000 0.293 269 A C -2.073 175.664 177.584 0.254 0.000 1.087 269 A CA -0.591 51.607 52.037 0.269 0.000 0.692 269 A CB 1.881 20.975 19.000 0.157 0.000 1.291 269 A HN 1.770 nan 8.150 nan 0.000 0.407 270 F N 1.210 121.215 119.950 0.092 0.000 2.482 270 F HA 0.759 5.292 4.527 0.010 0.000 0.331 270 F C -0.247 175.566 175.800 0.022 0.000 1.115 270 F CA -0.204 57.835 58.000 0.064 0.000 0.955 270 F CB 2.081 41.120 39.000 0.064 0.000 1.136 270 F HN 0.497 nan 8.300 nan 0.000 0.452 271 T N 5.331 119.486 114.554 -0.664 0.000 2.893 271 T HA 0.682 5.038 4.350 0.010 0.000 0.291 271 T C -1.307 172.952 174.700 -0.736 0.000 1.028 271 T CA -0.610 61.171 62.100 -0.532 0.000 0.995 271 T CB 1.914 70.659 68.868 -0.205 0.000 1.051 271 T HN 0.369 nan 8.240 nan 0.000 0.470 272 V N 3.751 123.368 119.914 -0.495 0.000 2.531 272 V HA 0.465 4.591 4.120 0.010 0.000 0.301 272 V C -0.523 175.494 176.094 -0.128 0.000 1.034 272 V CA -0.958 61.127 62.300 -0.358 0.000 0.865 272 V CB 1.720 33.312 31.823 -0.386 0.000 0.995 272 V HN 0.740 nan 8.190 nan 0.000 0.424 273 I N 3.894 124.429 120.570 -0.058 0.000 2.342 273 I HA 0.418 4.594 4.170 0.010 0.000 0.291 273 I C 0.205 176.334 176.117 0.019 0.000 1.010 273 I CA 0.236 61.543 61.300 0.012 0.000 1.308 273 I CB 1.111 39.123 38.000 0.020 0.000 1.400 273 I HN 0.659 nan 8.210 nan 0.000 0.488 274 C N 5.329 124.641 119.300 0.019 0.000 2.668 274 C HA 0.438 4.904 4.460 0.010 0.000 0.355 274 C C 2.101 177.101 174.990 0.016 0.000 1.277 274 C CA -0.809 58.219 59.018 0.018 0.000 1.787 274 C CB 1.828 29.567 27.740 -0.001 0.000 2.233 274 C HN 0.884 nan 8.230 nan 0.000 0.495 275 R N 0.950 121.459 120.500 0.016 0.000 2.083 275 R HA -0.100 4.246 4.340 0.010 0.000 0.237 275 R C -0.271 176.028 176.300 -0.002 0.000 1.137 275 R CA 2.436 58.541 56.100 0.009 0.000 0.951 275 R CB -0.090 30.216 30.300 0.010 0.000 0.851 275 R HN 0.980 nan 8.270 nan 0.000 0.434 276 D N -3.800 116.592 120.400 -0.013 0.000 2.615 276 D HA 0.274 4.920 4.640 0.010 0.000 0.267 276 D C -0.110 176.159 176.300 -0.052 0.000 1.236 276 D CA -0.127 53.856 54.000 -0.027 0.000 0.839 276 D CB 0.799 41.585 40.800 -0.024 0.000 1.380 276 D HN -0.033 nan 8.370 nan 0.000 0.433 277 A N -0.185 122.594 122.820 -0.068 0.000 2.024 277 A HA -0.229 4.097 4.320 0.010 0.000 0.220 277 A C 1.773 179.304 177.584 -0.089 0.000 1.164 277 A CA 1.768 53.743 52.037 -0.103 0.000 0.643 277 A CB -0.766 18.167 19.000 -0.112 0.000 0.806 277 A HN 0.625 nan 8.150 nan 0.000 0.451 278 E N 0.299 120.463 120.200 -0.060 0.000 2.072 278 E HA -0.217 4.139 4.350 0.010 0.000 0.190 278 E C 1.962 178.534 176.600 -0.046 0.000 0.982 278 E CA 1.507 57.877 56.400 -0.050 0.000 0.803 278 E CB -0.248 29.431 29.700 -0.034 0.000 0.755 278 E HN 0.824 nan 8.360 nan 0.000 0.453 279 E N 0.056 120.233 120.200 -0.038 0.000 2.106 279 E HA -0.133 4.223 4.350 0.010 0.000 0.192 279 E C 1.951 178.524 176.600 -0.045 0.000 0.984 279 E CA 1.076 57.460 56.400 -0.028 0.000 0.806 279 E CB -0.143 29.552 29.700 -0.008 0.000 0.750 279 E HN 0.231 nan 8.360 nan 0.000 0.458 280 A N 1.458 124.234 122.820 -0.074 0.000 1.877 280 A HA -0.190 4.136 4.320 0.010 0.000 0.216 280 A C 2.132 179.650 177.584 -0.111 0.000 1.186 280 A CA 1.564 53.535 52.037 -0.110 0.000 0.620 280 A CB -0.437 18.458 19.000 -0.175 0.000 0.822 280 A HN 0.056 nan 8.150 nan 0.000 0.443 281 K N -0.031 120.308 120.400 -0.102 0.000 2.113 281 K HA -0.115 4.211 4.320 0.010 0.000 0.208 281 K C 2.090 178.652 176.600 -0.063 0.000 1.047 281 K CA 1.529 57.765 56.287 -0.085 0.000 0.928 281 K CB -0.418 32.039 32.500 -0.072 0.000 0.716 281 K HN 0.560 nan 8.250 nan 0.000 0.446 282 R N -0.255 120.212 120.500 -0.054 0.000 2.073 282 R HA -0.014 4.332 4.340 0.010 0.000 0.229 282 R C 2.267 178.533 176.300 -0.057 0.000 1.120 282 R CA 0.928 57.001 56.100 -0.046 0.000 0.967 282 R CB -0.266 30.012 30.300 -0.037 0.000 0.862 282 R HN -0.060 nan 8.270 nan 0.000 0.436 283 V N 1.268 121.148 119.914 -0.057 0.000 2.515 283 V HA -0.216 3.910 4.120 0.010 0.000 0.250 283 V C 2.280 178.323 176.094 -0.086 0.000 1.058 283 V CA 1.699 63.968 62.300 -0.052 0.000 1.064 283 V CB -0.396 31.405 31.823 -0.037 0.000 0.675 283 V HN 0.393 nan 8.190 nan 0.000 0.461 284 E N 0.665 120.812 120.200 -0.089 0.000 2.106 284 E HA -0.219 4.137 4.350 0.010 0.000 0.192 284 E C 2.373 178.953 176.600 -0.032 0.000 0.984 284 E CA 1.554 57.909 56.400 -0.074 0.000 0.806 284 E CB -0.085 29.567 29.700 -0.079 0.000 0.750 284 E HN 0.736 nan 8.360 nan 0.000 0.458 285 S N 0.257 115.943 115.700 -0.024 0.000 2.382 285 S HA -0.174 4.302 4.470 0.010 0.000 0.228 285 S C 1.924 176.546 174.600 0.036 0.000 1.027 285 S CA 0.843 59.043 58.200 0.001 0.000 0.991 285 S CB -0.184 63.015 63.200 -0.002 0.000 0.823 285 S HN 0.231 nan 8.310 nan 0.000 0.469 286 Q N 1.035 120.860 119.800 0.041 0.000 2.230 286 Q HA 0.186 4.532 4.340 0.010 0.000 0.202 286 Q C 2.319 178.450 176.000 0.218 0.000 0.963 286 Q CA 0.813 56.694 55.803 0.130 0.000 0.866 286 Q CB -0.543 28.167 28.738 -0.048 0.000 0.931 286 Q HN 0.581 nan 8.270 nan 0.000 0.452 287 L N 0.348 121.653 121.223 0.138 0.000 2.072 287 L HA -0.157 4.188 4.340 0.010 0.000 0.205 287 L C 2.336 179.256 176.870 0.083 0.000 1.079 287 L CA 1.096 56.013 54.840 0.128 0.000 0.752 287 L CB -0.241 41.833 42.059 0.025 0.000 0.906 287 L HN 0.119 nan 8.230 nan 0.000 0.436 288 K N 0.155 120.582 120.400 0.046 0.000 2.097 288 K HA -0.149 4.177 4.320 0.010 0.000 0.206 288 K C 2.031 178.633 176.600 0.004 0.000 1.049 288 K CA 1.302 57.596 56.287 0.012 0.000 0.933 288 K CB -0.144 32.359 32.500 0.005 0.000 0.717 288 K HN 0.210 nan 8.250 nan 0.000 0.442 289 I N 0.580 121.177 120.570 0.046 0.000 2.315 289 I HA -0.248 3.928 4.170 0.010 0.000 0.248 289 I C 2.132 178.274 176.117 0.042 0.000 1.117 289 I CA 0.676 62.006 61.300 0.049 0.000 1.404 289 I CB 0.012 38.066 38.000 0.090 0.000 1.071 289 I HN 0.125 nan 8.210 nan 0.000 0.419 290 L N 0.366 121.640 121.223 0.084 0.000 2.156 290 L HA -0.069 4.277 4.340 0.010 0.000 0.208 290 L C 2.163 179.016 176.870 -0.028 0.000 1.095 290 L CA 1.673 56.556 54.840 0.071 0.000 0.770 290 L CB -0.178 41.987 42.059 0.177 0.000 0.914 290 L HN 0.104 nan 8.230 nan 0.000 0.439 291 I N -1.021 119.501 120.570 -0.080 0.000 2.277 291 I HA -0.203 3.973 4.170 0.010 0.000 0.243 291 I C 2.646 178.539 176.117 -0.374 0.000 1.094 291 I CA 0.844 61.985 61.300 -0.265 0.000 1.393 291 I CB -0.356 37.492 38.000 -0.254 0.000 1.078 291 I HN 0.205 nan 8.210 nan 0.000 0.417 292 R N 1.076 121.442 120.500 -0.224 0.000 2.113 292 R HA -0.185 4.161 4.340 0.010 0.000 0.244 292 R C -0.778 175.415 176.300 -0.178 0.000 1.142 292 R CA 1.988 57.969 56.100 -0.198 0.000 0.953 292 R CB -1.085 29.144 30.300 -0.118 0.000 0.860 292 R HN 0.269 nan 8.270 nan 0.000 0.438 293 P HA 0.009 nan 4.420 nan 0.000 0.245 293 P C 0.502 177.749 177.300 -0.087 0.000 1.212 293 P CA 1.024 64.071 63.100 -0.088 0.000 0.774 293 P CB 0.153 31.821 31.700 -0.054 0.000 0.999 294 M N -1.728 117.774 119.600 -0.164 0.000 2.556 294 M HA 0.087 4.573 4.480 0.010 0.000 0.259 294 M C 0.797 177.100 176.300 0.004 0.000 1.175 294 M CA 1.403 56.646 55.300 -0.096 0.000 1.202 294 M CB 0.133 32.667 32.600 -0.110 0.000 1.298 294 M HN -0.016 nan 8.290 nan 0.000 0.492 295 Y N -3.797 116.491 120.300 -0.019 0.000 3.022 295 Y HA 0.543 5.098 4.550 0.009 0.000 0.275 295 Y C 0.767 176.639 175.900 -0.046 0.000 1.071 295 Y CA -0.283 57.802 58.100 -0.025 0.000 1.276 295 Y CB -0.310 38.141 38.460 -0.015 0.000 1.325 295 Y HN 0.123 nan 8.280 nan 0.000 0.594 296 S N 0.818 116.400 115.700 -0.198 0.000 2.557 296 S HA -0.351 4.125 4.470 0.010 0.000 0.240 296 S C -0.029 174.491 174.600 -0.133 0.000 1.210 296 S CA 2.265 60.361 58.200 -0.174 0.000 2.526 296 S CB -1.449 61.646 63.200 -0.175 0.000 1.373 296 S HN 0.961 nan 8.310 nan 0.000 0.497 297 N N 1.649 120.387 118.700 0.062 0.000 2.484 297 N HA 0.683 5.429 4.740 0.010 0.000 0.269 297 N C -3.479 172.219 175.510 0.313 0.000 1.237 297 N CA -1.692 51.441 53.050 0.138 0.000 0.838 297 N CB 1.292 39.777 38.487 -0.004 0.000 1.593 297 N HN 0.240 nan 8.380 nan 0.000 0.485 298 P HA 0.398 nan 4.420 nan 0.000 0.276 298 P C -2.670 174.640 177.300 0.017 0.000 1.261 298 P CA -1.258 61.898 63.100 0.095 0.000 0.800 298 P CB -0.386 31.360 31.700 0.077 0.000 1.066 299 P HA 0.191 nan 4.420 nan 0.000 0.281 299 P C 0.939 178.184 177.300 -0.092 0.000 1.252 299 P CA -0.184 62.877 63.100 -0.064 0.000 0.778 299 P CB 0.339 31.982 31.700 -0.094 0.000 0.895 300 M N 1.693 121.253 119.600 -0.066 0.000 2.334 300 M HA -0.079 4.407 4.480 0.010 0.000 0.266 300 M C 1.374 177.601 176.300 -0.122 0.000 1.082 300 M CA 1.453 56.700 55.300 -0.088 0.000 1.141 300 M CB -0.817 31.758 32.600 -0.042 0.000 1.380 300 M HN 0.044 nan 8.290 nan 0.000 0.440 301 N N 1.384 120.023 118.700 -0.102 0.000 2.018 301 N HA -0.116 4.630 4.740 0.010 0.000 0.196 301 N C 1.944 177.371 175.510 -0.140 0.000 1.043 301 N CA 2.649 55.638 53.050 -0.102 0.000 0.856 301 N CB -0.751 37.692 38.487 -0.073 0.000 1.042 301 N HN 0.529 nan 8.380 nan 0.000 0.423 302 G N -0.397 108.304 108.800 -0.165 0.000 2.440 302 G HA2 -0.206 3.760 3.960 0.010 0.000 0.218 302 G HA3 -0.206 3.760 3.960 0.010 0.000 0.218 302 G C 1.564 176.277 174.900 -0.313 0.000 1.154 302 G CA 1.244 46.225 45.100 -0.199 0.000 0.767 302 G HN 0.521 nan 8.290 nan 0.000 0.552 303 A N 0.508 123.049 122.820 -0.465 0.000 1.933 303 A HA 0.011 4.337 4.320 0.010 0.000 0.218 303 A C 2.421 179.810 177.584 -0.325 0.000 1.175 303 A CA 1.649 53.245 52.037 -0.734 0.000 0.628 303 A CB -0.388 18.059 19.000 -0.923 0.000 0.814 303 A HN 0.359 nan 8.150 nan 0.000 0.444 304 R N -0.591 119.781 120.500 -0.212 0.000 2.073 304 R HA -0.077 4.269 4.340 0.010 0.000 0.234 304 R C 2.041 178.271 176.300 -0.116 0.000 1.134 304 R CA 1.738 57.765 56.100 -0.122 0.000 0.952 304 R CB -0.469 29.773 30.300 -0.097 0.000 0.850 304 R HN 0.585 nan 8.270 nan 0.000 0.433 305 I N 0.282 120.769 120.570 -0.139 0.000 2.142 305 I HA -0.284 3.892 4.170 0.010 0.000 0.240 305 I C 2.601 178.613 176.117 -0.175 0.000 1.078 305 I CA 1.390 62.608 61.300 -0.137 0.000 1.343 305 I CB -0.462 37.459 38.000 -0.132 0.000 1.046 305 I HN 0.226 nan 8.210 nan 0.000 0.405 306 A N -0.189 122.500 122.820 -0.219 0.000 1.940 306 A HA -0.262 4.064 4.320 0.010 0.000 0.219 306 A C 2.491 179.930 177.584 -0.243 0.000 1.176 306 A CA 2.323 54.175 52.037 -0.308 0.000 0.631 306 A CB -0.834 17.947 19.000 -0.365 0.000 0.814 306 A HN 0.450 nan 8.150 nan 0.000 0.446 307 S N -0.929 114.724 115.700 -0.078 0.000 2.368 307 S HA -0.120 4.356 4.470 0.010 0.000 0.224 307 S C 1.889 176.435 174.600 -0.090 0.000 1.029 307 S CA 1.453 59.629 58.200 -0.039 0.000 0.988 307 S CB -0.398 62.834 63.200 0.052 0.000 0.838 307 S HN 0.302 nan 8.310 nan 0.000 0.462 308 L N 1.529 122.697 121.223 -0.092 0.000 2.079 308 L HA 0.080 4.426 4.340 0.010 0.000 0.210 308 L C 2.150 178.962 176.870 -0.096 0.000 1.081 308 L CA 1.509 56.301 54.840 -0.080 0.000 0.752 308 L CB -0.842 41.173 42.059 -0.074 0.000 0.896 308 L HN 0.433 nan 8.230 nan 0.000 0.433 309 I N -1.667 118.810 120.570 -0.155 0.000 2.233 309 I HA -0.293 3.883 4.170 0.010 0.000 0.243 309 I C 2.218 178.230 176.117 -0.174 0.000 1.093 309 I CA 0.895 62.087 61.300 -0.180 0.000 1.380 309 I CB -0.120 37.696 38.000 -0.307 0.000 1.067 309 I HN 0.171 nan 8.210 nan 0.000 0.413 310 L N 0.320 121.399 121.223 -0.240 0.000 2.093 310 L HA -0.160 4.186 4.340 0.010 0.000 0.208 310 L C 2.056 178.872 176.870 -0.090 0.000 1.085 310 L CA 1.094 55.816 54.840 -0.197 0.000 0.755 310 L CB -0.597 41.299 42.059 -0.270 0.000 0.904 310 L HN 0.326 nan 8.230 nan 0.000 0.435 311 N N -0.943 117.709 118.700 -0.080 0.000 2.376 311 N HA -0.016 4.730 4.740 0.010 0.000 0.177 311 N C 0.324 175.821 175.510 -0.021 0.000 1.024 311 N CA 0.596 53.622 53.050 -0.040 0.000 0.893 311 N CB 0.186 38.654 38.487 -0.032 0.000 0.980 311 N HN 0.221 nan 8.380 nan 0.000 0.439 312 T N 2.576 117.117 114.554 -0.022 0.000 2.733 312 T HA 0.215 4.571 4.350 0.010 0.000 0.294 312 T C -1.703 173.001 174.700 0.008 0.000 0.956 312 T CA -1.466 60.630 62.100 -0.007 0.000 0.987 312 T CB 2.166 71.028 68.868 -0.011 0.000 0.920 312 T HN -0.040 nan 8.240 nan 0.000 0.470 313 P HA -0.182 nan 4.420 nan 0.000 0.215 313 P C 1.470 178.790 177.300 0.034 0.000 1.163 313 P CA 0.988 64.103 63.100 0.025 0.000 0.894 313 P CB 0.295 32.007 31.700 0.020 0.000 0.791 314 E N -0.862 119.354 120.200 0.026 0.000 2.209 314 E HA -0.153 4.203 4.350 0.010 0.000 0.196 314 E C 1.728 178.353 176.600 0.042 0.000 0.993 314 E CA 0.944 57.362 56.400 0.030 0.000 0.819 314 E CB -0.696 29.017 29.700 0.022 0.000 0.745 314 E HN 0.179 nan 8.360 nan 0.000 0.477 315 L N -0.863 120.384 121.223 0.040 0.000 2.354 315 L HA 0.157 4.503 4.340 0.010 0.000 0.212 315 L C 2.558 179.497 176.870 0.115 0.000 1.091 315 L CA 0.148 55.021 54.840 0.054 0.000 0.828 315 L CB -0.165 41.902 42.059 0.014 0.000 0.973 315 L HN 0.008 nan 8.230 nan 0.000 0.461 316 R N 0.875 121.444 120.500 0.115 0.000 2.062 316 R HA -0.189 4.157 4.340 0.010 0.000 0.231 316 R C 2.271 178.710 176.300 0.233 0.000 1.136 316 R CA 1.603 57.833 56.100 0.217 0.000 0.948 316 R CB -0.004 30.385 30.300 0.149 0.000 0.845 316 R HN 0.124 nan 8.270 nan 0.000 0.430 317 K N 0.505 120.981 120.400 0.127 0.000 2.059 317 K HA -0.262 4.064 4.320 0.010 0.000 0.212 317 K C 2.019 178.671 176.600 0.087 0.000 1.050 317 K CA 2.256 58.592 56.287 0.082 0.000 0.927 317 K CB -0.111 32.419 32.500 0.051 0.000 0.714 317 K HN 0.284 nan 8.250 nan 0.000 0.447 318 E N -0.681 119.584 120.200 0.107 0.000 2.152 318 E HA -0.216 4.139 4.350 0.010 0.000 0.192 318 E C 1.850 178.544 176.600 0.156 0.000 0.983 318 E CA 1.028 57.492 56.400 0.106 0.000 0.818 318 E CB -0.303 29.450 29.700 0.088 0.000 0.758 318 E HN 0.471 nan 8.360 nan 0.000 0.467 319 W N 1.699 123.004 121.300 0.009 0.000 2.335 319 W HA -0.170 4.497 4.660 0.011 0.000 0.311 319 W C 1.678 178.211 176.519 0.023 0.000 1.213 319 W CA 1.710 59.063 57.345 0.014 0.000 1.274 319 W CB -0.593 28.870 29.460 0.006 0.000 1.148 319 W HN 0.087 nan 8.180 nan 0.000 0.498 320 L N -0.094 121.043 121.223 -0.143 0.000 2.013 320 L HA -0.286 4.060 4.340 0.010 0.000 0.212 320 L C 2.412 179.135 176.870 -0.245 0.000 1.073 320 L CA 1.609 56.227 54.840 -0.371 0.000 0.753 320 L CB -1.586 40.359 42.059 -0.189 0.000 0.890 320 L HN -0.136 nan 8.230 nan 0.000 0.432 321 V N -0.187 119.666 119.914 -0.102 0.000 2.343 321 V HA -0.274 3.852 4.120 0.010 0.000 0.247 321 V C 2.442 178.504 176.094 -0.053 0.000 1.051 321 V CA 1.836 64.100 62.300 -0.061 0.000 1.036 321 V CB -0.365 31.453 31.823 -0.009 0.000 0.654 321 V HN 0.465 nan 8.190 nan 0.000 0.451 322 E N -0.830 119.358 120.200 -0.020 0.000 2.072 322 E HA -0.155 4.201 4.350 0.010 0.000 0.190 322 E C 2.254 178.842 176.600 -0.018 0.000 0.982 322 E CA 1.237 57.669 56.400 0.054 0.000 0.803 322 E CB -0.150 29.656 29.700 0.177 0.000 0.755 322 E HN 0.429 nan 8.360 nan 0.000 0.453 323 V N 1.751 121.562 119.914 -0.172 0.000 2.453 323 V HA -0.241 3.885 4.120 0.010 0.000 0.247 323 V C 2.369 178.335 176.094 -0.214 0.000 1.048 323 V CA 1.908 64.086 62.300 -0.203 0.000 1.049 323 V CB -0.197 31.393 31.823 -0.388 0.000 0.672 323 V HN 0.158 nan 8.190 nan 0.000 0.457 324 K N -0.023 120.248 120.400 -0.214 0.000 2.063 324 K HA -0.130 4.196 4.320 0.010 0.000 0.208 324 K C 2.088 178.593 176.600 -0.158 0.000 1.048 324 K CA 1.898 58.077 56.287 -0.180 0.000 0.928 324 K CB -0.861 31.551 32.500 -0.147 0.000 0.713 324 K HN 0.500 nan 8.250 nan 0.000 0.442 325 G N 1.200 109.926 108.800 -0.124 0.000 2.505 325 G HA2 -0.290 3.676 3.960 0.010 0.000 0.220 325 G HA3 -0.290 3.676 3.960 0.010 0.000 0.220 325 G C 1.438 176.251 174.900 -0.146 0.000 1.145 325 G CA 1.362 46.399 45.100 -0.105 0.000 0.761 325 G HN 0.310 nan 8.290 nan 0.000 0.571 326 M N 0.423 119.895 119.600 -0.213 0.000 2.193 326 M HA 0.157 4.643 4.480 0.010 0.000 0.265 326 M C 3.075 179.163 176.300 -0.353 0.000 1.071 326 M CA 1.169 56.255 55.300 -0.357 0.000 1.140 326 M CB -0.143 32.095 32.600 -0.603 0.000 1.369 326 M HN 0.269 nan 8.290 nan 0.000 0.423 327 A N 0.565 123.125 122.820 -0.433 0.000 1.933 327 A HA -0.183 4.143 4.320 0.010 0.000 0.218 327 A C 1.715 179.151 177.584 -0.247 0.000 1.175 327 A CA 1.948 53.707 52.037 -0.463 0.000 0.628 327 A CB -0.709 18.045 19.000 -0.411 0.000 0.814 327 A HN 0.368 nan 8.150 nan 0.000 0.444 328 D N -0.682 119.611 120.400 -0.178 0.000 2.097 328 D HA -0.157 4.489 4.640 0.010 0.000 0.195 328 D C 2.070 178.320 176.300 -0.084 0.000 0.989 328 D CA 1.252 55.183 54.000 -0.114 0.000 0.827 328 D CB -0.365 40.379 40.800 -0.094 0.000 0.966 328 D HN 0.469 nan 8.370 nan 0.000 0.456 329 R N 0.271 120.734 120.500 -0.062 0.000 2.103 329 R HA -0.139 4.207 4.340 0.010 0.000 0.242 329 R C 2.102 178.396 176.300 -0.011 0.000 1.142 329 R CA 0.978 57.075 56.100 -0.006 0.000 0.960 329 R CB -0.079 30.272 30.300 0.086 0.000 0.858 329 R HN 0.137 nan 8.270 nan 0.000 0.439 330 I N 0.591 121.146 120.570 -0.025 0.000 2.353 330 I HA -0.213 3.963 4.170 0.010 0.000 0.248 330 I C 2.271 178.350 176.117 -0.063 0.000 1.119 330 I CA 1.138 62.412 61.300 -0.043 0.000 1.417 330 I CB -0.813 37.136 38.000 -0.085 0.000 1.078 330 I HN 0.211 nan 8.210 nan 0.000 0.421 331 I N 0.271 120.792 120.570 -0.081 0.000 2.179 331 I HA -0.295 3.881 4.170 0.010 0.000 0.242 331 I C 2.804 178.889 176.117 -0.053 0.000 1.088 331 I CA 1.329 62.589 61.300 -0.067 0.000 1.357 331 I CB -0.401 37.555 38.000 -0.072 0.000 1.051 331 I HN 0.122 nan 8.210 nan 0.000 0.409 332 S N 0.319 115.988 115.700 -0.052 0.000 2.370 332 S HA -0.200 4.276 4.470 0.010 0.000 0.226 332 S C 2.135 176.707 174.600 -0.046 0.000 1.033 332 S CA 1.410 59.583 58.200 -0.046 0.000 1.011 332 S CB -0.077 63.097 63.200 -0.043 0.000 0.852 332 S HN 0.244 nan 8.310 nan 0.000 0.457 333 M N 0.877 120.449 119.600 -0.047 0.000 2.175 333 M HA -0.020 4.466 4.480 0.010 0.000 0.264 333 M C 2.108 178.372 176.300 -0.060 0.000 1.063 333 M CA 1.339 56.608 55.300 -0.052 0.000 1.119 333 M CB -1.268 31.300 32.600 -0.052 0.000 1.377 333 M HN 0.338 nan 8.290 nan 0.000 0.415 334 R N -0.476 119.991 120.500 -0.055 0.000 2.066 334 R HA -0.067 4.279 4.340 0.010 0.000 0.232 334 R C 2.274 178.537 176.300 -0.062 0.000 1.131 334 R CA 1.826 57.892 56.100 -0.057 0.000 0.955 334 R CB -0.928 29.349 30.300 -0.038 0.000 0.851 334 R HN 0.345 nan 8.270 nan 0.000 0.432 335 T N 1.478 116.002 114.554 -0.050 0.000 2.652 335 T HA -0.213 4.143 4.350 0.010 0.000 0.267 335 T C 1.877 176.545 174.700 -0.053 0.000 1.039 335 T CA 1.430 63.503 62.100 -0.045 0.000 1.153 335 T CB -0.222 68.624 68.868 -0.038 0.000 0.863 335 T HN 0.344 nan 8.240 nan 0.000 0.428 336 Q N 0.011 119.778 119.800 -0.056 0.000 2.170 336 Q HA -0.050 4.296 4.340 0.010 0.000 0.203 336 Q C 2.347 178.298 176.000 -0.083 0.000 0.976 336 Q CA 0.900 56.668 55.803 -0.059 0.000 0.858 336 Q CB -0.313 28.395 28.738 -0.051 0.000 0.907 336 Q HN 0.319 nan 8.270 nan 0.000 0.433 337 L N 0.048 121.209 121.223 -0.104 0.000 2.027 337 L HA -0.143 4.203 4.340 0.010 0.000 0.206 337 L C 2.107 178.861 176.870 -0.194 0.000 1.074 337 L CA 1.451 56.196 54.840 -0.159 0.000 0.745 337 L CB -0.638 41.313 42.059 -0.180 0.000 0.898 337 L HN -0.037 nan 8.230 nan 0.000 0.433 338 V N -0.202 119.622 119.914 -0.150 0.000 2.252 338 V HA -0.333 3.793 4.120 0.010 0.000 0.249 338 V C 2.868 178.915 176.094 -0.078 0.000 1.056 338 V CA 2.098 64.331 62.300 -0.111 0.000 1.022 338 V CB -1.318 30.480 31.823 -0.041 0.000 0.641 338 V HN 0.762 nan 8.190 nan 0.000 0.445 339 S N 0.659 116.323 115.700 -0.061 0.000 2.400 339 S HA -0.241 4.235 4.470 0.010 0.000 0.232 339 S C 1.767 176.333 174.600 -0.057 0.000 1.025 339 S CA 1.908 60.081 58.200 -0.044 0.000 0.993 339 S CB -0.622 62.557 63.200 -0.035 0.000 0.808 339 S HN 0.624 nan 8.310 nan 0.000 0.478 340 N N 1.224 119.876 118.700 -0.080 0.000 2.409 340 N HA 0.187 4.933 4.740 0.010 0.000 0.179 340 N C 1.584 177.028 175.510 -0.111 0.000 1.032 340 N CA 0.736 53.738 53.050 -0.080 0.000 0.898 340 N CB -0.453 37.987 38.487 -0.078 0.000 0.971 340 N HN 0.438 nan 8.380 nan 0.000 0.441 341 L N 0.741 121.873 121.223 -0.153 0.000 2.095 341 L HA -0.023 4.323 4.340 0.010 0.000 0.204 341 L C 2.199 179.006 176.870 -0.106 0.000 1.080 341 L CA 0.886 55.614 54.840 -0.187 0.000 0.759 341 L CB -0.103 41.739 42.059 -0.361 0.000 0.914 341 L HN 0.048 nan 8.230 nan 0.000 0.439 342 K N 0.621 120.996 120.400 -0.042 0.000 2.032 342 K HA -0.245 4.081 4.320 0.010 0.000 0.209 342 K C 2.001 178.569 176.600 -0.053 0.000 1.048 342 K CA 1.739 58.020 56.287 -0.011 0.000 0.927 342 K CB -0.160 32.344 32.500 0.006 0.000 0.712 342 K HN 0.244 nan 8.250 nan 0.000 0.441 343 K N 0.860 121.225 120.400 -0.057 0.000 2.504 343 K HA -0.071 4.254 4.320 0.010 0.000 0.195 343 K C 1.135 177.696 176.600 -0.065 0.000 1.036 343 K CA 0.992 57.249 56.287 -0.050 0.000 0.984 343 K CB 0.278 32.758 32.500 -0.033 0.000 0.788 343 K HN 0.025 nan 8.250 nan 0.000 0.488 344 E N 0.390 120.510 120.200 -0.134 0.000 2.385 344 E HA 0.007 4.363 4.350 0.010 0.000 0.194 344 E C 0.729 177.192 176.600 -0.227 0.000 1.013 344 E CA 0.918 57.227 56.400 -0.151 0.000 0.866 344 E CB 0.672 30.228 29.700 -0.240 0.000 0.832 344 E HN 0.626 nan 8.360 nan 0.000 0.500 345 G N 1.936 110.583 108.800 -0.255 0.000 2.151 345 G HA2 -0.209 3.757 3.960 0.010 0.000 0.156 345 G HA3 -0.209 3.757 3.960 0.010 0.000 0.156 345 G C 0.143 174.918 174.900 -0.208 0.000 1.017 345 G CA 0.363 45.374 45.100 -0.148 0.000 0.686 345 G HN 0.182 nan 8.290 nan 0.000 0.503 346 S N 0.174 115.684 115.700 -0.315 0.000 2.528 346 S HA 0.583 5.059 4.470 0.010 0.000 0.277 346 S C 1.530 176.185 174.600 0.093 0.000 1.297 346 S CA 0.764 58.954 58.200 -0.016 0.000 1.052 346 S CB 0.940 64.243 63.200 0.171 0.000 0.917 346 S HN 1.416 nan 8.310 nan 0.000 0.492 347 S N 3.762 119.491 115.700 0.048 0.000 2.554 347 S HA 0.247 4.723 4.470 0.010 0.000 0.226 347 S C 0.361 174.862 174.600 -0.164 0.000 0.980 347 S CA -0.505 57.653 58.200 -0.070 0.000 0.939 347 S CB -0.215 62.912 63.200 -0.121 0.000 0.832 347 S HN 0.805 nan 8.310 nan 0.000 0.486 348 H N 2.406 121.446 119.070 -0.051 0.000 2.546 348 H HA 0.298 4.860 4.556 0.010 0.000 0.365 348 H C -0.139 174.967 175.328 -0.371 0.000 1.220 348 H CA -0.217 55.663 56.048 -0.280 0.000 1.386 348 H CB 0.473 29.921 29.762 -0.525 0.000 1.510 348 H HN 0.234 nan 8.280 nan 0.000 0.591 349 N N 1.392 119.961 118.700 -0.217 0.000 2.406 349 N HA -0.045 4.701 4.740 0.010 0.000 0.251 349 N C -0.524 174.885 175.510 -0.168 0.000 1.069 349 N CA -0.136 52.840 53.050 -0.123 0.000 0.947 349 N CB 0.111 38.572 38.487 -0.044 0.000 1.111 349 N HN 0.524 nan 8.380 nan 0.000 0.497 350 W N 2.136 123.505 121.300 0.115 0.000 2.966 350 W HA 0.183 4.849 4.660 0.010 0.000 0.406 350 W C 1.851 178.263 176.519 -0.178 0.000 1.027 350 W CA -0.495 56.822 57.345 -0.047 0.000 1.930 350 W CB 0.344 29.751 29.460 -0.089 0.000 1.144 350 W HN 0.640 nan 8.180 nan 0.000 0.626 351 Q N 0.996 120.890 119.800 0.157 0.000 2.181 351 Q HA -0.304 4.042 4.340 0.010 0.000 0.205 351 Q C 2.042 178.092 176.000 0.083 0.000 0.980 351 Q CA 2.257 58.121 55.803 0.102 0.000 0.862 351 Q CB -0.679 28.115 28.738 0.093 0.000 0.905 351 Q HN 0.498 nan 8.270 nan 0.000 0.429 352 H N 0.275 119.425 119.070 0.134 0.000 2.422 352 H HA -0.120 4.442 4.556 0.010 0.000 0.298 352 H C 1.927 177.354 175.328 0.165 0.000 1.098 352 H CA 1.404 57.536 56.048 0.141 0.000 1.315 352 H CB -0.660 29.197 29.762 0.157 0.000 1.382 352 H HN 0.397 nan 8.280 nan 0.000 0.523 353 I N 1.947 122.364 120.570 -0.256 0.000 2.454 353 I HA -0.199 3.977 4.170 0.010 0.000 0.254 353 I C 2.259 178.369 176.117 -0.011 0.000 1.156 353 I CA 1.807 63.043 61.300 -0.106 0.000 1.433 353 I CB -0.183 37.714 38.000 -0.172 0.000 1.082 353 I HN 0.456 nan 8.210 nan 0.000 0.432 354 T N -3.965 110.588 114.554 -0.002 0.000 3.040 354 T HA 0.024 4.380 4.350 0.010 0.000 0.252 354 T C 1.401 176.120 174.700 0.031 0.000 1.064 354 T CA 0.227 62.333 62.100 0.009 0.000 1.110 354 T CB -0.121 68.748 68.868 0.001 0.000 0.921 354 T HN 0.084 nan 8.240 nan 0.000 0.480 355 D N 1.785 122.220 120.400 0.058 0.000 2.224 355 D HA 0.039 4.685 4.640 0.010 0.000 0.205 355 D C 0.929 177.278 176.300 0.082 0.000 0.965 355 D CA 0.692 54.732 54.000 0.066 0.000 0.852 355 D CB -0.159 40.692 40.800 0.084 0.000 0.947 355 D HN 0.562 nan 8.370 nan 0.000 0.494 356 Q N 0.084 119.949 119.800 0.109 0.000 2.327 356 Q HA 0.404 4.750 4.340 0.010 0.000 0.254 356 Q C -0.259 175.796 176.000 0.092 0.000 0.952 356 Q CA 0.016 55.896 55.803 0.129 0.000 0.884 356 Q CB 1.662 30.509 28.738 0.182 0.000 1.224 356 Q HN 0.113 nan 8.270 nan 0.000 0.422 357 I N 1.494 122.126 120.570 0.104 0.000 2.404 357 I HA 0.673 4.849 4.170 0.010 0.000 0.293 357 I C 0.466 176.620 176.117 0.061 0.000 0.992 357 I CA -0.123 61.221 61.300 0.073 0.000 1.149 357 I CB 1.763 39.820 38.000 0.096 0.000 1.315 357 I HN 0.789 nan 8.210 nan 0.000 0.446 358 G N 4.744 113.548 108.800 0.006 0.000 2.408 358 G HA2 -0.141 3.825 3.960 0.010 0.000 0.682 358 G HA3 -0.141 3.825 3.960 0.010 0.000 0.682 358 G C -0.013 174.868 174.900 -0.033 0.000 1.303 358 G CA -0.122 44.967 45.100 -0.019 0.000 0.966 358 G HN 0.746 nan 8.290 nan 0.000 0.560 359 M N -0.860 118.692 119.600 -0.080 0.000 2.506 359 M HA 0.486 4.972 4.480 0.010 0.000 0.260 359 M C -0.237 175.778 176.300 -0.475 0.000 1.104 359 M CA 0.874 56.044 55.300 -0.217 0.000 1.112 359 M CB 0.032 32.556 32.600 -0.125 0.000 1.401 359 M HN 0.291 nan 8.290 nan 0.000 0.473 360 F N 0.354 120.332 119.950 0.046 0.000 2.480 360 F HA 0.489 5.022 4.527 0.010 0.000 0.329 360 F C -0.228 175.644 175.800 0.121 0.000 1.091 360 F CA -1.273 56.778 58.000 0.084 0.000 0.972 360 F CB 1.534 40.581 39.000 0.078 0.000 1.150 360 F HN 0.023 nan 8.300 nan 0.000 0.467 361 C N 4.494 124.021 119.300 0.379 0.000 2.481 361 C HA 0.615 5.081 4.460 0.010 0.000 0.324 361 C C -1.172 174.072 174.990 0.423 0.000 1.170 361 C CA -0.995 58.221 59.018 0.331 0.000 1.361 361 C CB -0.526 27.336 27.740 0.204 0.000 1.977 361 C HN 0.646 nan 8.230 nan 0.000 0.459 362 F N 5.473 125.538 119.950 0.191 0.000 2.405 362 F HA 0.291 4.823 4.527 0.010 0.000 0.358 362 F C 1.928 177.907 175.800 0.299 0.000 1.151 362 F CA 0.179 58.280 58.000 0.167 0.000 1.161 362 F CB 1.371 40.390 39.000 0.032 0.000 1.245 362 F HN 0.839 nan 8.300 nan 0.000 0.545 363 T N -0.481 114.243 114.554 0.283 0.000 2.951 363 T HA 0.149 4.505 4.350 0.010 0.000 0.268 363 T C 1.753 176.704 174.700 0.418 0.000 1.073 363 T CA 0.813 63.164 62.100 0.419 0.000 1.134 363 T CB -0.286 68.746 68.868 0.273 0.000 0.884 363 T HN 0.926 nan 8.240 nan 0.000 0.479 364 G N 1.047 109.940 108.800 0.156 0.000 2.175 364 G HA2 -0.187 3.779 3.960 0.010 0.000 0.244 364 G HA3 -0.187 3.779 3.960 0.010 0.000 0.244 364 G C -0.028 174.885 174.900 0.021 0.000 0.982 364 G CA -0.005 45.128 45.100 0.054 0.000 0.641 364 G HN 0.628 nan 8.290 nan 0.000 0.527 365 L N 0.629 121.881 121.223 0.050 0.000 2.461 365 L HA 0.369 4.715 4.340 0.010 0.000 0.272 365 L C 0.965 177.816 176.870 -0.031 0.000 1.197 365 L CA -0.036 54.817 54.840 0.022 0.000 0.836 365 L CB 0.493 42.573 42.059 0.036 0.000 1.105 365 L HN 0.121 nan 8.230 nan 0.000 0.477 366 K N 2.997 123.381 120.400 -0.028 0.000 2.118 366 K HA 0.258 4.584 4.320 0.010 0.000 0.267 366 K C -1.655 174.928 176.600 -0.028 0.000 0.991 366 K CA -1.694 54.575 56.287 -0.030 0.000 0.916 366 K CB 0.762 33.248 32.500 -0.024 0.000 1.041 366 K HN 0.255 nan 8.250 nan 0.000 0.455 367 P HA -0.324 nan 4.420 nan 0.000 0.220 367 P C 0.797 178.088 177.300 -0.015 0.000 1.155 367 P CA 1.664 64.751 63.100 -0.021 0.000 0.880 367 P CB 0.095 31.788 31.700 -0.013 0.000 0.790 368 E N 0.252 120.445 120.200 -0.012 0.000 2.204 368 E HA -0.199 4.157 4.350 0.010 0.000 0.194 368 E C 1.935 178.530 176.600 -0.007 0.000 0.989 368 E CA 1.066 57.461 56.400 -0.008 0.000 0.824 368 E CB -0.924 28.773 29.700 -0.005 0.000 0.756 368 E HN 0.451 nan 8.360 nan 0.000 0.477 369 Q N 0.683 120.477 119.800 -0.011 0.000 2.137 369 Q HA -0.006 4.340 4.340 0.010 0.000 0.198 369 Q C 2.495 178.486 176.000 -0.014 0.000 0.960 369 Q CA 1.032 56.829 55.803 -0.010 0.000 0.847 369 Q CB 0.075 28.806 28.738 -0.012 0.000 0.915 369 Q HN 0.109 nan 8.270 nan 0.000 0.448 370 V N 1.416 121.317 119.914 -0.023 0.000 2.343 370 V HA -0.270 3.856 4.120 0.010 0.000 0.247 370 V C 1.981 178.054 176.094 -0.035 0.000 1.051 370 V CA 1.895 64.175 62.300 -0.032 0.000 1.036 370 V CB -0.427 31.375 31.823 -0.034 0.000 0.654 370 V HN 0.356 nan 8.190 nan 0.000 0.451 371 E N -0.357 119.829 120.200 -0.024 0.000 2.085 371 E HA -0.211 4.145 4.350 0.010 0.000 0.194 371 E C 2.536 179.126 176.600 -0.017 0.000 0.994 371 E CA 1.102 57.488 56.400 -0.023 0.000 0.801 371 E CB -0.059 29.635 29.700 -0.011 0.000 0.743 371 E HN 0.517 nan 8.360 nan 0.000 0.453 372 R N 0.295 120.798 120.500 0.005 0.000 2.070 372 R HA -0.124 4.221 4.340 0.010 0.000 0.233 372 R C 2.582 178.936 176.300 0.090 0.000 1.137 372 R CA 0.873 56.996 56.100 0.040 0.000 0.945 372 R CB -0.744 29.596 30.300 0.066 0.000 0.845 372 R HN 0.245 nan 8.270 nan 0.000 0.430 373 L N 0.566 121.835 121.223 0.076 0.000 2.051 373 L HA -0.243 4.103 4.340 0.010 0.000 0.214 373 L C 2.495 179.388 176.870 0.037 0.000 1.076 373 L CA 1.776 56.675 54.840 0.098 0.000 0.758 373 L CB -0.776 41.264 42.059 -0.032 0.000 0.890 373 L HN 0.284 nan 8.230 nan 0.000 0.433 374 T N -1.012 113.479 114.554 -0.105 0.000 2.701 374 T HA -0.172 4.184 4.350 0.010 0.000 0.263 374 T C 1.931 176.526 174.700 -0.175 0.000 1.040 374 T CA 1.248 63.167 62.100 -0.302 0.000 1.147 374 T CB -0.053 68.572 68.868 -0.406 0.000 0.865 374 T HN 0.110 nan 8.240 nan 0.000 0.426 375 K N 1.181 121.534 120.400 -0.078 0.000 2.097 375 K HA -0.012 4.314 4.320 0.010 0.000 0.205 375 K C 2.358 178.927 176.600 -0.052 0.000 1.050 375 K CA 1.108 57.371 56.287 -0.039 0.000 0.938 375 K CB -0.054 32.428 32.500 -0.030 0.000 0.718 375 K HN 0.539 nan 8.250 nan 0.000 0.442 376 E N -1.268 118.888 120.200 -0.074 0.000 2.166 376 E HA 0.018 4.374 4.350 0.010 0.000 0.192 376 E C 1.154 177.554 176.600 -0.335 0.000 0.967 376 E CA 0.726 56.971 56.400 -0.259 0.000 0.840 376 E CB 0.046 29.453 29.700 -0.489 0.000 0.795 376 E HN 0.245 nan 8.360 nan 0.000 0.470 377 F N 0.483 120.434 119.950 0.002 0.000 2.704 377 F HA 0.262 4.795 4.527 0.010 0.000 0.304 377 F C 0.593 176.508 175.800 0.193 0.000 1.094 377 F CA -0.123 57.920 58.000 0.071 0.000 1.275 377 F CB 0.801 39.733 39.000 -0.113 0.000 1.073 377 F HN -0.265 nan 8.300 nan 0.000 0.586 378 S N 0.879 116.714 115.700 0.224 0.000 3.695 378 S HA -0.176 4.300 4.470 0.010 0.000 0.310 378 S C 0.046 174.833 174.600 0.312 0.000 1.166 378 S CA 0.041 58.395 58.200 0.256 0.000 0.882 378 S CB -2.033 61.371 63.200 0.341 0.000 0.949 378 S HN 0.282 nan 8.310 nan 0.000 0.540 379 I N 1.990 122.626 120.570 0.110 0.000 2.297 379 I HA 0.306 4.482 4.170 0.010 0.000 0.291 379 I C -0.203 175.856 176.117 -0.096 0.000 1.033 379 I CA -0.321 61.054 61.300 0.126 0.000 1.253 379 I CB 0.535 38.581 38.000 0.077 0.000 1.396 379 I HN 0.142 nan 8.210 nan 0.000 0.476 380 Y N 7.831 128.225 120.300 0.158 0.000 2.353 380 Y HA 0.577 5.133 4.550 0.010 0.000 0.340 380 Y C 0.350 176.282 175.900 0.053 0.000 0.972 380 Y CA -0.577 57.596 58.100 0.122 0.000 1.157 380 Y CB 1.071 39.644 38.460 0.189 0.000 1.157 380 Y HN 0.510 nan 8.280 nan 0.000 0.495 381 M N -0.103 119.568 119.600 0.118 0.000 2.813 381 M HA 0.639 5.125 4.480 0.010 0.000 0.270 381 M C -0.800 175.541 176.300 0.067 0.000 1.267 381 M CA -1.184 54.166 55.300 0.084 0.000 0.822 381 M CB 1.873 34.498 32.600 0.042 0.000 1.671 381 M HN 0.353 nan 8.290 nan 0.000 0.468 382 T N -1.864 112.721 114.554 0.053 0.000 2.869 382 T HA 0.355 4.711 4.350 0.010 0.000 0.295 382 T C 0.556 175.250 174.700 -0.009 0.000 0.987 382 T CA -0.686 61.434 62.100 0.033 0.000 1.109 382 T CB 1.381 70.272 68.868 0.038 0.000 0.932 382 T HN 0.846 nan 8.240 nan 0.000 0.518 383 K N 0.865 121.261 120.400 -0.008 0.000 2.366 383 K HA -0.168 4.158 4.320 0.010 0.000 0.202 383 K C 1.404 177.968 176.600 -0.060 0.000 1.045 383 K CA 1.615 57.887 56.287 -0.024 0.000 0.934 383 K CB -0.086 32.411 32.500 -0.005 0.000 0.746 383 K HN 0.815 nan 8.250 nan 0.000 0.470 384 D N -1.792 118.554 120.400 -0.090 0.000 2.349 384 D HA 0.018 4.664 4.640 0.010 0.000 0.224 384 D C 1.071 177.133 176.300 -0.397 0.000 1.029 384 D CA 0.795 54.686 54.000 -0.181 0.000 0.879 384 D CB 0.156 40.885 40.800 -0.119 0.000 0.906 384 D HN 0.208 nan 8.370 nan 0.000 0.528 385 G N 0.440 109.074 108.800 -0.276 0.000 2.175 385 G HA2 -0.314 3.652 3.960 0.010 0.000 0.244 385 G HA3 -0.314 3.652 3.960 0.010 0.000 0.244 385 G C 0.251 174.986 174.900 -0.275 0.000 0.982 385 G CA -0.059 44.876 45.100 -0.275 0.000 0.641 385 G HN 0.541 nan 8.290 nan 0.000 0.527 386 R N 0.979 121.323 120.500 -0.259 0.000 2.370 386 R HA 0.510 4.856 4.340 0.010 0.000 0.309 386 R C 0.686 177.057 176.300 0.119 0.000 1.059 386 R CA -0.060 56.048 56.100 0.013 0.000 0.981 386 R CB -0.043 30.360 30.300 0.173 0.000 0.972 386 R HN 0.669 nan 8.270 nan 0.000 0.437 387 I N 0.446 121.123 120.570 0.179 0.000 2.530 387 I HA 0.356 4.532 4.170 0.010 0.000 0.297 387 I C -0.288 175.956 176.117 0.211 0.000 1.011 387 I CA -0.700 60.689 61.300 0.149 0.000 1.107 387 I CB 2.204 40.246 38.000 0.071 0.000 1.285 387 I HN 0.384 nan 8.210 nan 0.000 0.436 388 S N 4.245 120.036 115.700 0.152 0.000 2.411 388 S HA 0.272 4.748 4.470 0.010 0.000 0.294 388 S C 0.926 175.497 174.600 -0.049 0.000 1.115 388 S CA -0.668 57.552 58.200 0.034 0.000 1.071 388 S CB 1.043 64.267 63.200 0.040 0.000 0.967 388 S HN 0.583 nan 8.310 nan 0.000 0.488 389 V N 5.515 125.381 119.914 -0.080 0.000 2.720 389 V HA -0.153 3.973 4.120 0.010 0.000 0.256 389 V C 2.645 178.691 176.094 -0.080 0.000 1.082 389 V CA 2.073 64.336 62.300 -0.061 0.000 1.101 389 V CB -1.334 30.463 31.823 -0.044 0.000 0.693 389 V HN 0.962 nan 8.190 nan 0.000 0.479 390 A N 0.483 123.239 122.820 -0.105 0.000 2.067 390 A HA 0.008 4.334 4.320 0.010 0.000 0.219 390 A C 2.244 179.718 177.584 -0.184 0.000 1.158 390 A CA 1.449 53.390 52.037 -0.160 0.000 0.661 390 A CB -0.630 18.287 19.000 -0.139 0.000 0.801 390 A HN 0.547 nan 8.150 nan 0.000 0.452 391 G N -1.067 107.657 108.800 -0.126 0.000 2.920 391 G HA2 0.336 4.302 3.960 0.010 0.000 0.208 391 G HA3 0.336 4.302 3.960 0.010 0.000 0.208 391 G C 0.303 175.154 174.900 -0.081 0.000 1.159 391 G CA 0.299 45.330 45.100 -0.115 0.000 0.784 391 G HN 0.234 nan 8.290 nan 0.000 0.535 392 V N 0.862 120.730 119.914 -0.077 0.000 2.509 392 V HA 0.700 4.826 4.120 0.010 0.000 0.284 392 V C 0.320 176.375 176.094 -0.065 0.000 1.047 392 V CA -0.423 61.846 62.300 -0.052 0.000 0.952 392 V CB 1.158 32.951 31.823 -0.051 0.000 0.988 392 V HN 0.364 nan 8.190 nan 0.000 0.469 393 A N 2.881 125.675 122.820 -0.044 0.000 2.430 393 A HA 0.633 4.959 4.320 0.010 0.000 0.300 393 A C 1.000 178.564 177.584 -0.032 0.000 1.124 393 A CA 0.157 52.165 52.037 -0.049 0.000 0.766 393 A CB 1.579 20.548 19.000 -0.051 0.000 1.328 393 A HN 1.069 nan 8.150 nan 0.000 0.424 394 S N -0.012 115.667 115.700 -0.035 0.000 2.493 394 S HA -0.130 4.346 4.470 0.010 0.000 0.243 394 S C 1.192 175.781 174.600 -0.017 0.000 0.991 394 S CA 1.958 60.142 58.200 -0.027 0.000 0.957 394 S CB -0.532 62.652 63.200 -0.028 0.000 0.756 394 S HN 1.534 nan 8.310 nan 0.000 0.521 395 S N 0.868 116.558 115.700 -0.016 0.000 2.554 395 S HA 0.219 4.695 4.470 0.010 0.000 0.226 395 S C 0.742 175.343 174.600 0.002 0.000 0.980 395 S CA -0.014 58.180 58.200 -0.010 0.000 0.939 395 S CB -0.302 62.887 63.200 -0.018 0.000 0.832 395 S HN 0.803 nan 8.310 nan 0.000 0.486 396 N N -0.394 118.316 118.700 0.017 0.000 2.082 396 N HA 0.133 4.879 4.740 0.010 0.000 0.228 396 N C 0.923 176.484 175.510 0.086 0.000 1.341 396 N CA 0.108 53.197 53.050 0.065 0.000 0.873 396 N CB -0.143 38.380 38.487 0.059 0.000 1.137 396 N HN 0.123 nan 8.380 nan 0.000 0.505 397 V N 0.854 120.785 119.914 0.028 0.000 2.392 397 V HA -0.055 4.071 4.120 0.010 0.000 0.249 397 V C 2.061 178.160 176.094 0.008 0.000 1.059 397 V CA 2.519 64.819 62.300 0.000 0.000 1.051 397 V CB -1.035 30.771 31.823 -0.029 0.000 0.658 397 V HN 0.432 nan 8.190 nan 0.000 0.455 398 G N -1.484 107.335 108.800 0.032 0.000 2.446 398 G HA2 -0.379 3.587 3.960 0.010 0.000 0.217 398 G HA3 -0.379 3.587 3.960 0.010 0.000 0.217 398 G C 1.549 176.502 174.900 0.089 0.000 1.168 398 G CA 1.340 46.465 45.100 0.041 0.000 0.771 398 G HN 0.679 nan 8.290 nan 0.000 0.551 399 Y N 0.519 120.819 120.300 0.001 0.000 2.242 399 Y HA 0.006 4.562 4.550 0.010 0.000 0.291 399 Y C 2.438 178.341 175.900 0.005 0.000 1.137 399 Y CA 1.380 59.502 58.100 0.037 0.000 1.181 399 Y CB -0.197 38.293 38.460 0.051 0.000 0.989 399 Y HN 0.140 nan 8.280 nan 0.000 0.527 400 L N 0.791 122.020 121.223 0.009 0.000 2.005 400 L HA -0.059 4.287 4.340 0.010 0.000 0.207 400 L C 2.529 179.268 176.870 -0.219 0.000 1.072 400 L CA 2.209 56.970 54.840 -0.132 0.000 0.744 400 L CB -1.473 40.553 42.059 -0.056 0.000 0.895 400 L HN 0.260 nan 8.230 nan 0.000 0.433 401 A N -1.347 121.381 122.820 -0.154 0.000 1.908 401 A HA -0.334 3.992 4.320 0.010 0.000 0.218 401 A C 2.302 179.801 177.584 -0.143 0.000 1.181 401 A CA 2.020 53.945 52.037 -0.187 0.000 0.627 401 A CB -1.131 17.784 19.000 -0.142 0.000 0.818 401 A HN 0.765 nan 8.150 nan 0.000 0.445 402 H N -0.142 118.815 119.070 -0.188 0.000 2.321 402 H HA 0.061 4.622 4.556 0.010 0.000 0.300 402 H C 2.158 177.298 175.328 -0.314 0.000 1.087 402 H CA 2.047 58.007 56.048 -0.148 0.000 1.319 402 H CB -0.335 29.366 29.762 -0.101 0.000 1.379 402 H HN 0.369 nan 8.280 nan 0.000 0.501 403 A N 0.494 122.899 122.820 -0.693 0.000 1.908 403 A HA -0.125 4.201 4.320 0.010 0.000 0.218 403 A C 2.537 179.644 177.584 -0.794 0.000 1.181 403 A CA 1.760 53.010 52.037 -1.311 0.000 0.627 403 A CB -0.885 17.206 19.000 -1.515 0.000 0.818 403 A HN 0.528 nan 8.150 nan 0.000 0.445 404 I N -1.492 118.797 120.570 -0.468 0.000 2.315 404 I HA -0.226 3.950 4.170 0.010 0.000 0.248 404 I C 2.450 178.498 176.117 -0.115 0.000 1.117 404 I CA 1.542 62.675 61.300 -0.279 0.000 1.404 404 I CB -0.296 37.511 38.000 -0.322 0.000 1.071 404 I HN 0.515 nan 8.210 nan 0.000 0.419 405 H N 0.730 119.660 119.070 -0.234 0.000 2.321 405 H HA -0.043 4.519 4.556 0.010 0.000 0.300 405 H C 1.390 176.652 175.328 -0.111 0.000 1.087 405 H CA 1.137 57.124 56.048 -0.101 0.000 1.319 405 H CB -0.004 29.698 29.762 -0.100 0.000 1.379 405 H HN 0.139 nan 8.280 nan 0.000 0.501 409 T N -1.675 112.872 114.554 -0.011 0.000 2.971 409 T HA 0.211 4.567 4.350 0.010 0.000 0.252 409 T C 0.941 175.717 174.700 0.127 0.000 1.022 409 T CA 0.519 62.639 62.100 0.033 0.000 0.980 409 T CB 0.240 69.133 68.868 0.041 0.000 1.044 409 T HN 0.610 nan 8.240 nan 0.000 0.501 410 K N 0.000 120.414 120.400 0.024 0.000 2.780 410 K HA 0.000 4.326 4.320 0.010 0.000 0.191 410 K CA 0.000 56.295 56.287 0.013 0.000 0.838 410 K CB 0.000 32.314 32.500 -0.310 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543