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 3dr4_1_A DATA FIRST_RESID 8 DATA SEQUENCE SVAAPRLDGN ERDYVLECMD TTWISSVGRF IVEFEKAFAD YCGVKHAIAC DATA SEQUENCE NNGTTALHLA LVAMGIGPGD EVIVPSLTYI ASANSVTYCG ATPVLVDNDP DATA SEQUENCE RTFNLDAAKL EALITPRTKA IMPVHLYGQI CDMDPILEVA RRHNLLVIED DATA SEQUENCE AAEAVGATYR GKKSGSLGDC ATFSFFGNAI ITTGEGGMIT TNDDDLAAKM DATA SEQUENCE RLLRGQGMDP NRRYWFPIVG FNYRMTNIQA AIGLAQLERV DEHLAARERV DATA SEQUENCE VGWYEQKLAR LGNRVTKPHV ALTGRHVFWM YTVRLGEGLS TTRDQVIKDL DATA SEQUENCE DALGIESRPV FHPMHIMPPY AHLATDDLKI AEACGVDGLN LPTHAGLTEA DATA SEQUENCE DIDRVIAALD QVLV 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.713 174.600 0.189 0.000 1.055 8 S CA 0.000 58.271 58.200 0.118 0.000 1.107 8 S CB 0.000 63.224 63.200 0.040 0.000 0.593 9 V N 3.177 123.161 119.914 0.118 0.000 2.667 9 V HA 0.544 4.665 4.120 0.000 0.000 0.252 9 V C 0.787 176.978 176.094 0.163 0.000 1.065 9 V CA 2.141 64.504 62.300 0.105 0.000 1.083 9 V CB -0.079 31.761 31.823 0.029 0.000 0.692 9 V HN 1.238 nan 8.190 nan 0.000 0.468 10 A N -1.241 121.648 122.820 0.114 0.000 2.604 10 A HA 0.913 5.233 4.320 0.000 0.000 0.295 10 A C -0.879 176.565 177.584 -0.233 0.000 1.067 10 A CA 0.024 52.082 52.037 0.034 0.000 0.683 10 A CB 1.660 20.716 19.000 0.094 0.000 1.281 10 A HN 1.183 nan 8.150 nan 0.000 0.407 11 A N 1.232 123.806 122.820 -0.410 0.000 2.605 11 A HA 0.905 5.226 4.320 0.000 0.000 0.294 11 A C -3.268 174.180 177.584 -0.227 0.000 1.062 11 A CA -1.120 50.688 52.037 -0.382 0.000 0.682 11 A CB 1.144 19.785 19.000 -0.597 0.000 1.278 11 A HN 0.685 nan 8.150 nan 0.000 0.410 12 P HA 0.580 nan 4.420 nan 0.000 0.276 12 P C -0.844 176.396 177.300 -0.100 0.000 1.244 12 P CA -0.326 62.696 63.100 -0.131 0.000 0.801 12 P CB 0.979 32.597 31.700 -0.136 0.000 1.006 13 R N 2.180 122.622 120.500 -0.098 0.000 2.443 13 R HA 0.338 4.678 4.340 0.000 0.000 0.287 13 R C -0.700 175.622 176.300 0.038 0.000 1.425 13 R CA -0.133 55.965 56.100 -0.004 0.000 1.300 13 R CB -0.926 29.414 30.300 0.066 0.000 1.129 13 R HN 0.332 nan 8.270 nan 0.000 0.577 14 L N 4.035 125.259 121.223 0.002 0.000 2.648 14 L HA 0.276 4.616 4.340 0.000 0.000 0.238 14 L C 0.145 177.014 176.870 -0.003 0.000 1.316 14 L CA -0.238 54.593 54.840 -0.014 0.000 1.241 14 L CB 0.133 42.158 42.059 -0.056 0.000 1.499 14 L HN 0.598 nan 8.230 nan 0.000 0.411 15 D N -0.855 119.572 120.400 0.046 0.000 2.525 15 D HA 0.184 4.824 4.640 0.000 0.000 0.229 15 D C 0.670 176.943 176.300 -0.044 0.000 1.202 15 D CA -0.189 53.812 54.000 0.002 0.000 0.828 15 D CB 0.728 41.542 40.800 0.023 0.000 1.008 15 D HN 0.285 nan 8.370 nan 0.000 0.493 16 G N -0.059 108.699 108.800 -0.071 0.000 3.264 16 G HA2 0.119 4.079 3.960 0.000 0.000 0.168 16 G HA3 0.119 4.079 3.960 0.000 0.000 0.168 16 G C 0.433 175.208 174.900 -0.207 0.000 1.145 16 G CA -0.626 44.396 45.100 -0.130 0.000 0.855 16 G HN 0.040 nan 8.290 nan 0.000 0.629 17 N N 0.404 118.889 118.700 -0.359 0.000 2.421 17 N HA 0.073 4.814 4.740 0.000 0.000 0.201 17 N C 1.470 176.558 175.510 -0.702 0.000 1.198 17 N CA 0.144 52.815 53.050 -0.632 0.000 0.838 17 N CB 0.655 38.457 38.487 -1.141 0.000 1.011 17 N HN 0.453 nan 8.380 nan 0.000 0.463 18 E N 0.884 120.849 120.200 -0.393 0.000 2.023 18 E HA -0.148 4.202 4.350 0.000 0.000 0.196 18 E C 1.930 178.417 176.600 -0.189 0.000 1.003 18 E CA 1.073 57.313 56.400 -0.266 0.000 0.809 18 E CB -0.020 29.574 29.700 -0.177 0.000 0.755 18 E HN 0.255 nan 8.360 nan 0.000 0.449 19 R N 0.542 120.952 120.500 -0.149 0.000 2.083 19 R HA -0.205 4.136 4.340 0.000 0.000 0.237 19 R C 2.009 178.276 176.300 -0.055 0.000 1.137 19 R CA 1.916 57.964 56.100 -0.087 0.000 0.951 19 R CB -0.269 29.990 30.300 -0.068 0.000 0.851 19 R HN 0.205 nan 8.270 nan 0.000 0.434 20 D N -0.361 119.994 120.400 -0.076 0.000 2.084 20 D HA -0.221 4.419 4.640 0.000 0.000 0.194 20 D C 1.725 178.123 176.300 0.163 0.000 0.990 20 D CA 1.490 55.504 54.000 0.023 0.000 0.826 20 D CB -0.335 40.474 40.800 0.015 0.000 0.971 20 D HN 0.212 nan 8.370 nan 0.000 0.453 21 Y N 0.444 120.703 120.300 -0.068 0.000 2.165 21 Y HA -0.105 4.446 4.550 0.000 0.000 0.286 21 Y C 2.761 178.530 175.900 -0.218 0.000 1.155 21 Y CA 0.445 58.444 58.100 -0.168 0.000 1.164 21 Y CB -1.042 37.131 38.460 -0.478 0.000 0.978 21 Y HN -0.044 nan 8.280 nan 0.000 0.513 22 V N -0.012 119.888 119.914 -0.023 0.000 2.295 22 V HA -0.290 3.831 4.120 0.000 0.000 0.246 22 V C 2.524 178.639 176.094 0.035 0.000 1.049 22 V CA 1.465 63.742 62.300 -0.038 0.000 1.024 22 V CB -0.856 30.931 31.823 -0.059 0.000 0.648 22 V HN 0.325 nan 8.190 nan 0.000 0.447 23 L N -0.143 121.110 121.223 0.050 0.000 2.131 23 L HA -0.212 4.128 4.340 0.000 0.000 0.210 23 L C 2.584 179.515 176.870 0.101 0.000 1.092 23 L CA 1.806 56.682 54.840 0.060 0.000 0.759 23 L CB -0.488 41.600 42.059 0.049 0.000 0.903 23 L HN 0.476 nan 8.230 nan 0.000 0.435 24 E N -0.370 119.929 120.200 0.164 0.000 2.110 24 E HA -0.234 4.116 4.350 0.000 0.000 0.193 24 E C 2.291 179.033 176.600 0.237 0.000 0.988 24 E CA 1.589 58.119 56.400 0.218 0.000 0.804 24 E CB 0.046 29.949 29.700 0.338 0.000 0.745 24 E HN 0.559 nan 8.360 nan 0.000 0.458 25 C N 0.619 120.069 119.300 0.251 0.000 2.466 25 C HA -0.058 4.402 4.460 0.000 0.000 0.278 25 C C 2.583 177.640 174.990 0.112 0.000 1.288 25 C CA 0.277 59.436 59.018 0.236 0.000 1.722 25 C CB -0.625 27.234 27.740 0.198 0.000 2.017 25 C HN 0.537 nan 8.230 nan 0.000 0.488 26 M N 1.131 120.774 119.600 0.071 0.000 2.086 26 M HA -0.099 4.381 4.480 0.000 0.000 0.261 26 M C 1.688 177.991 176.300 0.006 0.000 1.067 26 M CA 1.694 57.007 55.300 0.022 0.000 1.116 26 M CB -1.562 31.048 32.600 0.016 0.000 1.348 26 M HN 0.350 nan 8.290 nan 0.000 0.407 27 D N 0.307 120.728 120.400 0.035 0.000 2.144 27 D HA -0.091 4.549 4.640 0.000 0.000 0.199 27 D C 1.943 178.249 176.300 0.011 0.000 0.984 27 D CA 1.962 55.977 54.000 0.025 0.000 0.834 27 D CB -0.305 40.522 40.800 0.045 0.000 0.955 27 D HN 0.475 nan 8.370 nan 0.000 0.465 28 T N -2.529 112.049 114.554 0.039 0.000 3.100 28 T HA 0.009 4.359 4.350 0.000 0.000 0.253 28 T C 1.252 175.818 174.700 -0.223 0.000 1.118 28 T CA 1.191 63.307 62.100 0.027 0.000 1.058 28 T CB -0.123 68.884 68.868 0.231 0.000 0.953 28 T HN 0.190 nan 8.240 nan 0.000 0.515 29 T N -2.924 111.492 114.554 -0.228 0.000 6.386 29 T HA -0.203 4.148 4.350 0.000 0.000 0.278 29 T C -0.223 174.110 174.700 -0.612 0.000 2.163 29 T CA 0.716 62.574 62.100 -0.404 0.000 3.541 29 T CB -2.848 65.740 68.868 -0.466 0.000 1.383 29 T HN 0.720 nan 8.240 nan 0.000 1.186 30 W N 2.033 123.368 121.300 0.058 0.000 2.365 30 W HA 0.643 5.304 4.660 0.001 0.000 0.371 30 W C 1.631 178.200 176.519 0.083 0.000 1.006 30 W CA -0.738 56.647 57.345 0.066 0.000 1.528 30 W CB 0.080 29.577 29.460 0.062 0.000 1.497 30 W HN 0.553 nan 8.180 nan 0.000 0.367 31 I N -0.501 120.179 120.570 0.184 0.000 4.227 31 I HA 0.222 4.392 4.170 0.000 0.000 0.334 31 I C 1.220 177.428 176.117 0.151 0.000 1.341 31 I CA -0.183 61.201 61.300 0.139 0.000 1.123 31 I CB -0.163 37.870 38.000 0.056 0.000 1.097 31 I HN 0.118 nan 8.210 nan 0.000 0.399 32 S N 1.434 117.254 115.700 0.200 0.000 2.448 32 S HA 0.298 4.768 4.470 0.000 0.000 0.271 32 S C 1.067 175.779 174.600 0.186 0.000 1.145 32 S CA 0.222 58.526 58.200 0.174 0.000 1.022 32 S CB 0.345 63.649 63.200 0.175 0.000 1.202 32 S HN 0.351 nan 8.310 nan 0.000 0.479 33 S N 0.105 115.905 115.700 0.167 0.000 2.763 33 S HA 0.376 4.846 4.470 0.000 0.000 0.237 33 S C 0.174 174.854 174.600 0.134 0.000 0.966 33 S CA -0.288 58.002 58.200 0.149 0.000 1.017 33 S CB -1.340 61.943 63.200 0.138 0.000 0.780 33 S HN 1.225 nan 8.310 nan 0.000 0.476 34 V N -2.379 117.627 119.914 0.154 0.000 2.525 34 V HA 0.984 5.105 4.120 0.000 0.000 0.299 34 V C -0.019 176.127 176.094 0.088 0.000 1.034 34 V CA -0.183 62.163 62.300 0.076 0.000 0.863 34 V CB 0.878 32.717 31.823 0.027 0.000 0.999 34 V HN 0.480 nan 8.190 nan 0.000 0.423 35 G N 4.445 113.243 108.800 -0.004 0.000 2.411 35 G HA2 0.485 4.445 3.960 0.000 0.000 0.295 35 G HA3 0.485 4.445 3.960 0.000 0.000 0.295 35 G C -0.298 174.568 174.900 -0.056 0.000 1.542 35 G CA -0.406 44.688 45.100 -0.010 0.000 0.814 35 G HN 0.911 nan 8.290 nan 0.000 0.557 36 R N -0.081 120.327 120.500 -0.154 0.000 2.276 36 R HA 0.276 4.616 4.340 0.000 0.000 0.203 36 R C 1.439 177.654 176.300 -0.141 0.000 1.017 36 R CA 0.713 56.703 56.100 -0.184 0.000 1.010 36 R CB -0.628 29.506 30.300 -0.278 0.000 0.900 36 R HN 0.335 nan 8.270 nan 0.000 0.469 37 F N 0.830 120.768 119.950 -0.021 0.000 2.293 37 F HA 0.110 4.637 4.527 -0.000 0.000 0.300 37 F C 1.773 177.611 175.800 0.064 0.000 1.086 37 F CA 0.481 58.469 58.000 -0.020 0.000 1.375 37 F CB -0.255 38.717 39.000 -0.046 0.000 1.045 37 F HN -0.104 nan 8.300 nan 0.000 0.516 38 I N -0.978 119.744 120.570 0.253 0.000 2.142 38 I HA -0.285 3.885 4.170 0.000 0.000 0.240 38 I C 2.327 178.560 176.117 0.193 0.000 1.078 38 I CA 1.111 62.550 61.300 0.232 0.000 1.343 38 I CB -0.670 37.429 38.000 0.165 0.000 1.046 38 I HN -0.150 nan 8.210 nan 0.000 0.405 39 V N 0.314 120.297 119.914 0.115 0.000 2.427 39 V HA -0.247 3.873 4.120 0.000 0.000 0.248 39 V C 2.353 178.508 176.094 0.101 0.000 1.051 39 V CA 1.774 64.124 62.300 0.083 0.000 1.048 39 V CB -0.564 31.281 31.823 0.036 0.000 0.666 39 V HN 0.419 nan 8.190 nan 0.000 0.456 40 E N -0.699 119.566 120.200 0.108 0.000 2.077 40 E HA -0.230 4.121 4.350 0.000 0.000 0.193 40 E C 2.059 178.799 176.600 0.233 0.000 0.989 40 E CA 1.444 57.917 56.400 0.122 0.000 0.800 40 E CB -0.182 29.567 29.700 0.082 0.000 0.746 40 E HN 0.600 nan 8.360 nan 0.000 0.452 41 F N 2.253 122.257 119.950 0.090 0.000 2.186 41 F HA -0.095 4.433 4.527 0.002 0.000 0.299 41 F C 1.767 177.634 175.800 0.112 0.000 1.090 41 F CA 1.344 59.393 58.000 0.081 0.000 1.307 41 F CB -0.152 38.869 39.000 0.034 0.000 1.019 41 F HN -0.070 nan 8.300 nan 0.000 0.489 42 E N 0.324 120.537 120.200 0.022 0.000 2.051 42 E HA -0.205 4.145 4.350 0.000 0.000 0.192 42 E C 2.193 178.824 176.600 0.053 0.000 0.991 42 E CA 1.403 57.765 56.400 -0.064 0.000 0.799 42 E CB -0.151 29.559 29.700 0.016 0.000 0.748 42 E HN 0.359 nan 8.360 nan 0.000 0.449 43 K N 0.602 121.053 120.400 0.086 0.000 2.032 43 K HA -0.153 4.167 4.320 0.000 0.000 0.209 43 K C 2.257 178.917 176.600 0.100 0.000 1.048 43 K CA 1.226 57.564 56.287 0.085 0.000 0.927 43 K CB -0.319 32.224 32.500 0.071 0.000 0.712 43 K HN 0.077 nan 8.250 nan 0.000 0.441 44 A N 1.104 124.007 122.820 0.138 0.000 1.902 44 A HA -0.160 4.160 4.320 0.000 0.000 0.217 44 A C 2.056 179.740 177.584 0.167 0.000 1.181 44 A CA 1.162 53.295 52.037 0.159 0.000 0.623 44 A CB -0.667 18.464 19.000 0.217 0.000 0.818 44 A HN 0.288 nan 8.150 nan 0.000 0.443 45 F N 0.694 120.632 119.950 -0.021 0.000 2.146 45 F HA 0.006 4.533 4.527 0.000 0.000 0.298 45 F C 2.554 178.360 175.800 0.010 0.000 1.096 45 F CA 0.958 58.922 58.000 -0.060 0.000 1.275 45 F CB -0.323 38.480 39.000 -0.328 0.000 1.008 45 F HN 0.252 nan 8.300 nan 0.000 0.480 46 A N -0.067 122.833 122.820 0.133 0.000 1.877 46 A HA -0.213 4.107 4.320 0.000 0.000 0.216 46 A C 1.972 179.547 177.584 -0.016 0.000 1.186 46 A CA 2.117 54.193 52.037 0.064 0.000 0.620 46 A CB -1.015 18.029 19.000 0.072 0.000 0.822 46 A HN 0.389 nan 8.150 nan 0.000 0.443 47 D N -1.787 118.620 120.400 0.013 0.000 2.117 47 D HA -0.149 4.491 4.640 0.000 0.000 0.197 47 D C 1.690 177.978 176.300 -0.019 0.000 0.987 47 D CA 1.474 55.475 54.000 0.003 0.000 0.829 47 D CB -0.482 40.340 40.800 0.037 0.000 0.961 47 D HN 0.557 nan 8.370 nan 0.000 0.460 48 Y N 0.799 121.003 120.300 -0.161 0.000 2.207 48 Y HA -0.232 4.319 4.550 0.001 0.000 0.287 48 Y C 2.152 177.895 175.900 -0.262 0.000 1.156 48 Y CA 0.945 58.915 58.100 -0.217 0.000 1.182 48 Y CB -0.332 37.930 38.460 -0.330 0.000 0.979 48 Y HN 0.012 nan 8.280 nan 0.000 0.521 49 C N -0.142 118.954 119.300 -0.340 0.000 2.539 49 C HA 0.311 4.772 4.460 0.000 0.000 0.268 49 C C 1.772 176.658 174.990 -0.173 0.000 1.395 49 C CA 0.923 59.753 59.018 -0.312 0.000 1.757 49 C CB -1.234 26.375 27.740 -0.218 0.000 1.851 49 C HN 0.883 nan 8.230 nan 0.000 0.545 50 G N 1.084 109.801 108.800 -0.139 0.000 2.212 50 G HA2 -0.134 3.826 3.960 0.000 0.000 0.255 50 G HA3 -0.134 3.826 3.960 0.000 0.000 0.255 50 G C -0.068 174.803 174.900 -0.049 0.000 1.062 50 G CA 0.525 45.573 45.100 -0.087 0.000 0.815 50 G HN 1.007 nan 8.290 nan 0.000 0.497 51 V N -4.081 115.810 119.914 -0.037 0.000 3.113 51 V HA 0.766 4.886 4.120 0.000 0.000 0.316 51 V C 1.362 177.415 176.094 -0.069 0.000 1.125 51 V CA -0.230 62.057 62.300 -0.021 0.000 1.026 51 V CB 1.766 33.614 31.823 0.043 0.000 1.080 51 V HN 0.085 nan 8.190 nan 0.000 0.444 52 K N -0.856 119.456 120.400 -0.147 0.000 2.103 52 K HA 0.109 4.430 4.320 0.000 0.000 0.204 52 K C 0.234 176.533 176.600 -0.501 0.000 1.052 52 K CA 0.990 57.051 56.287 -0.378 0.000 0.945 52 K CB 0.027 32.175 32.500 -0.587 0.000 0.722 52 K HN 0.853 nan 8.250 nan 0.000 0.443 53 H N -1.785 117.324 119.070 0.065 0.000 2.768 53 H HA 0.536 5.092 4.556 0.000 0.000 0.371 53 H C -1.345 174.044 175.328 0.101 0.000 1.151 53 H CA -0.904 55.187 56.048 0.072 0.000 1.165 53 H CB 2.098 31.899 29.762 0.064 0.000 1.722 53 H HN 0.079 nan 8.280 nan 0.000 0.543 54 A N 2.352 125.306 122.820 0.224 0.000 2.398 54 A HA 0.617 4.937 4.320 0.000 0.000 0.301 54 A C -1.127 176.523 177.584 0.109 0.000 1.041 54 A CA -0.555 51.587 52.037 0.176 0.000 0.711 54 A CB 0.852 19.962 19.000 0.184 0.000 1.240 54 A HN 0.446 nan 8.150 nan 0.000 0.420 55 I N 2.116 122.738 120.570 0.086 0.000 2.411 55 I HA 0.517 4.687 4.170 0.000 0.000 0.284 55 I C 0.614 176.759 176.117 0.047 0.000 1.012 55 I CA 0.015 61.356 61.300 0.069 0.000 1.119 55 I CB 1.784 39.831 38.000 0.078 0.000 1.261 55 I HN 0.735 nan 8.210 nan 0.000 0.448 56 A N 5.291 128.138 122.820 0.045 0.000 2.401 56 A HA 0.685 5.005 4.320 0.000 0.000 0.259 56 A C -0.258 177.395 177.584 0.114 0.000 1.103 56 A CA -0.129 51.952 52.037 0.073 0.000 0.789 56 A CB 0.269 19.339 19.000 0.116 0.000 1.035 56 A HN 0.793 nan 8.150 nan 0.000 0.491 57 C N 0.220 119.591 119.300 0.118 0.000 3.108 57 C HA 0.386 4.846 4.460 0.000 0.000 0.321 57 C C 1.848 176.901 174.990 0.105 0.000 1.357 57 C CA -0.366 58.711 59.018 0.099 0.000 1.562 57 C CB 1.712 29.461 27.740 0.016 0.000 2.003 57 C HN 1.049 nan 8.230 nan 0.000 0.460 58 N N 0.762 119.506 118.700 0.074 0.000 2.459 58 N HA -0.072 4.668 4.740 0.000 0.000 0.181 58 N C -0.039 175.498 175.510 0.044 0.000 1.046 58 N CA 0.820 53.916 53.050 0.076 0.000 0.904 58 N CB -0.157 38.389 38.487 0.098 0.000 0.964 58 N HN 0.870 nan 8.380 nan 0.000 0.444 59 N N -2.800 115.885 118.700 -0.025 0.000 3.261 59 N HA 0.189 4.930 4.740 0.000 0.000 0.248 59 N C 0.354 175.797 175.510 -0.111 0.000 1.498 59 N CA -0.455 52.576 53.050 -0.032 0.000 0.884 59 N CB 0.434 38.905 38.487 -0.026 0.000 1.428 59 N HN -0.135 nan 8.380 nan 0.000 0.517 60 G N -1.221 107.499 108.800 -0.134 0.000 2.448 60 G HA2 -0.106 3.855 3.960 0.000 0.000 0.218 60 G HA3 -0.106 3.855 3.960 0.000 0.000 0.218 60 G C 0.673 175.484 174.900 -0.149 0.000 1.135 60 G CA 1.392 46.385 45.100 -0.179 0.000 0.784 60 G HN 0.580 nan 8.290 nan 0.000 0.543 61 T N 0.964 115.448 114.554 -0.116 0.000 2.851 61 T HA -0.100 4.250 4.350 0.000 0.000 0.262 61 T C 2.850 177.479 174.700 -0.119 0.000 1.043 61 T CA 1.907 63.962 62.100 -0.075 0.000 1.140 61 T CB -0.455 68.407 68.868 -0.010 0.000 0.872 61 T HN 0.531 nan 8.240 nan 0.000 0.446 62 T N 0.931 115.323 114.554 -0.270 0.000 2.867 62 T HA 0.118 4.468 4.350 0.000 0.000 0.268 62 T C 2.253 176.719 174.700 -0.390 0.000 1.057 62 T CA 0.970 62.707 62.100 -0.606 0.000 1.136 62 T CB -0.486 67.686 68.868 -1.159 0.000 0.874 62 T HN 0.289 nan 8.240 nan 0.000 0.466 63 A N 1.520 124.204 122.820 -0.226 0.000 1.933 63 A HA 0.162 4.482 4.320 0.000 0.000 0.218 63 A C 2.403 179.936 177.584 -0.084 0.000 1.175 63 A CA 1.264 53.226 52.037 -0.125 0.000 0.628 63 A CB -0.896 18.035 19.000 -0.115 0.000 0.814 63 A HN 0.531 nan 8.150 nan 0.000 0.444 64 L N -1.767 119.402 121.223 -0.091 0.000 2.027 64 L HA -0.187 4.153 4.340 0.000 0.000 0.206 64 L C 2.628 179.512 176.870 0.024 0.000 1.074 64 L CA 1.742 56.543 54.840 -0.064 0.000 0.745 64 L CB -0.640 41.360 42.059 -0.098 0.000 0.898 64 L HN 0.658 nan 8.230 nan 0.000 0.433 65 H N -0.363 118.665 119.070 -0.070 0.000 2.290 65 H HA -0.261 4.295 4.556 0.000 0.000 0.298 65 H C 2.293 177.637 175.328 0.026 0.000 1.087 65 H CA 1.861 57.913 56.048 0.006 0.000 1.291 65 H CB 0.168 29.951 29.762 0.035 0.000 1.369 65 H HN 0.161 nan 8.280 nan 0.000 0.492 66 L N 1.266 122.467 121.223 -0.037 0.000 1.990 66 L HA -0.175 4.165 4.340 0.000 0.000 0.213 66 L C 2.706 179.599 176.870 0.039 0.000 1.072 66 L CA 2.117 56.964 54.840 0.012 0.000 0.755 66 L CB -1.248 40.886 42.059 0.125 0.000 0.889 66 L HN 0.407 nan 8.230 nan 0.000 0.432 67 A N -0.531 122.307 122.820 0.029 0.000 1.865 67 A HA -0.219 4.101 4.320 0.000 0.000 0.217 67 A C 2.287 179.889 177.584 0.029 0.000 1.191 67 A CA 2.225 54.277 52.037 0.024 0.000 0.623 67 A CB -1.045 17.954 19.000 -0.002 0.000 0.826 67 A HN 0.520 nan 8.150 nan 0.000 0.444 68 L N -0.613 120.631 121.223 0.035 0.000 2.042 68 L HA -0.186 4.154 4.340 0.000 0.000 0.210 68 L C 2.557 179.468 176.870 0.069 0.000 1.076 68 L CA 1.264 56.133 54.840 0.048 0.000 0.749 68 L CB -0.685 41.414 42.059 0.067 0.000 0.893 68 L HN 0.264 nan 8.230 nan 0.000 0.432 69 V N 0.109 120.073 119.914 0.082 0.000 2.295 69 V HA -0.274 3.846 4.120 0.000 0.000 0.246 69 V C 2.750 178.890 176.094 0.077 0.000 1.049 69 V CA 1.821 64.181 62.300 0.100 0.000 1.024 69 V CB -0.866 31.035 31.823 0.130 0.000 0.648 69 V HN 0.485 nan 8.190 nan 0.000 0.447 70 A N -0.860 122.001 122.820 0.069 0.000 2.019 70 A HA -0.205 4.115 4.320 0.000 0.000 0.219 70 A C 2.139 179.746 177.584 0.038 0.000 1.164 70 A CA 1.962 54.029 52.037 0.051 0.000 0.644 70 A CB -0.550 18.480 19.000 0.050 0.000 0.805 70 A HN 0.533 nan 8.150 nan 0.000 0.449 71 M N -1.497 118.124 119.600 0.036 0.000 2.619 71 M HA 0.124 4.605 4.480 0.000 0.000 0.251 71 M C 1.358 177.675 176.300 0.028 0.000 1.106 71 M CA 0.911 56.227 55.300 0.027 0.000 1.086 71 M CB 0.180 32.791 32.600 0.019 0.000 1.465 71 M HN 0.641 nan 8.290 nan 0.000 0.506 72 G N 0.680 109.502 108.800 0.036 0.000 2.157 72 G HA2 -0.182 3.778 3.960 0.000 0.000 0.239 72 G HA3 -0.182 3.778 3.960 0.000 0.000 0.239 72 G C 0.007 174.930 174.900 0.039 0.000 0.982 72 G CA -0.614 44.507 45.100 0.035 0.000 0.650 72 G HN 0.299 nan 8.290 nan 0.000 0.527 73 I N 1.656 122.252 120.570 0.045 0.000 2.598 73 I HA 0.517 4.687 4.170 0.000 0.000 0.284 73 I C 1.183 177.338 176.117 0.063 0.000 1.140 73 I CA 0.861 62.188 61.300 0.044 0.000 1.420 73 I CB 0.200 38.224 38.000 0.041 0.000 1.387 73 I HN 0.379 nan 8.210 nan 0.000 0.553 74 G N 7.421 116.251 108.800 0.051 0.000 2.782 74 G HA2 0.578 4.538 3.960 0.000 0.000 0.304 74 G HA3 0.578 4.538 3.960 0.000 0.000 0.304 74 G C -3.183 171.744 174.900 0.046 0.000 1.315 74 G CA -0.951 44.185 45.100 0.060 0.000 0.791 74 G HN 0.266 nan 8.290 nan 0.000 0.519 75 P HA 0.260 nan 4.420 nan 0.000 0.262 75 P C 0.941 178.257 177.300 0.026 0.000 1.182 75 P CA 2.031 65.153 63.100 0.037 0.000 0.761 75 P CB 0.918 32.638 31.700 0.034 0.000 0.795 76 G N 1.889 110.703 108.800 0.022 0.000 2.217 76 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 76 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 76 G C 0.014 174.920 174.900 0.010 0.000 0.990 76 G CA -0.224 44.885 45.100 0.015 0.000 0.627 76 G HN 0.496 nan 8.290 nan 0.000 0.522 77 D N 0.946 121.353 120.400 0.012 0.000 2.312 77 D HA 0.588 5.228 4.640 0.000 0.000 0.248 77 D C 0.413 176.709 176.300 -0.006 0.000 1.086 77 D CA 0.040 54.042 54.000 0.003 0.000 0.948 77 D CB 1.044 41.849 40.800 0.007 0.000 1.162 77 D HN 0.483 nan 8.370 nan 0.000 0.446 78 E N -0.122 120.067 120.200 -0.019 0.000 2.212 78 E HA 0.551 4.901 4.350 0.000 0.000 0.268 78 E C -1.120 175.451 176.600 -0.048 0.000 0.902 78 E CA -0.885 55.494 56.400 -0.035 0.000 0.779 78 E CB 2.362 32.038 29.700 -0.040 0.000 1.172 78 E HN 0.017 nan 8.360 nan 0.000 0.409 79 V N 3.926 123.799 119.914 -0.068 0.000 2.577 79 V HA 0.345 4.465 4.120 0.000 0.000 0.303 79 V C -0.260 175.771 176.094 -0.105 0.000 1.042 79 V CA -0.708 61.543 62.300 -0.082 0.000 0.872 79 V CB 1.591 33.361 31.823 -0.089 0.000 0.998 79 V HN 0.629 nan 8.190 nan 0.000 0.423 80 I N 4.939 125.448 120.570 -0.101 0.000 2.471 80 I HA 0.383 4.553 4.170 0.000 0.000 0.286 80 I C -0.497 175.543 176.117 -0.128 0.000 1.079 80 I CA -0.009 61.225 61.300 -0.111 0.000 1.398 80 I CB 1.149 39.090 38.000 -0.098 0.000 1.403 80 I HN 0.292 nan 8.210 nan 0.000 0.530 81 V N 7.678 127.504 119.914 -0.147 0.000 2.760 81 V HA 0.362 4.483 4.120 0.000 0.000 0.309 81 V C -2.419 173.587 176.094 -0.148 0.000 1.077 81 V CA -1.909 60.291 62.300 -0.167 0.000 0.910 81 V CB 2.046 33.736 31.823 -0.222 0.000 1.008 81 V HN 0.535 nan 8.190 nan 0.000 0.424 82 P HA 0.120 nan 4.420 nan 0.000 0.271 82 P C 0.798 178.048 177.300 -0.084 0.000 1.216 82 P CA 0.236 63.285 63.100 -0.086 0.000 0.776 82 P CB 0.884 32.548 31.700 -0.060 0.000 0.881 83 S N 2.534 118.213 115.700 -0.035 0.000 2.423 83 S HA -0.081 4.390 4.470 0.000 0.000 0.231 83 S C 0.820 175.450 174.600 0.051 0.000 1.014 83 S CA 0.383 58.596 58.200 0.023 0.000 0.965 83 S CB -0.598 62.694 63.200 0.153 0.000 0.785 83 S HN 0.343 nan 8.310 nan 0.000 0.495 84 L N 2.359 123.625 121.223 0.071 0.000 2.312 84 L HA 0.534 4.874 4.340 0.000 0.000 0.287 84 L C -0.083 176.826 176.870 0.065 0.000 1.091 84 L CA 0.593 55.510 54.840 0.129 0.000 0.846 84 L CB 0.439 42.616 42.059 0.196 0.000 1.219 84 L HN 0.211 nan 8.230 nan 0.000 0.439 85 T N 2.585 117.102 114.554 -0.061 0.000 2.654 85 T HA 0.206 4.556 4.350 0.000 0.000 0.303 85 T C -1.598 172.547 174.700 -0.926 0.000 1.656 85 T CA -0.537 61.358 62.100 -0.342 0.000 0.971 85 T CB 0.092 68.800 68.868 -0.267 0.000 1.811 85 T HN 0.192 nan 8.240 nan 0.000 0.483 86 Y N 2.000 121.560 120.300 -1.234 0.000 2.359 86 Y HA 0.410 4.961 4.550 0.001 0.000 0.330 86 Y C 1.619 177.219 175.900 -0.501 0.000 1.143 86 Y CA -0.383 57.088 58.100 -1.048 0.000 1.318 86 Y CB 0.392 38.435 38.460 -0.695 0.000 1.234 86 Y HN 0.661 nan 8.280 nan 0.000 0.522 87 I N 4.553 124.570 120.570 -0.922 0.000 2.399 87 I HA -0.357 3.814 4.170 0.000 0.000 0.254 87 I C 2.066 177.926 176.117 -0.428 0.000 1.146 87 I CA 1.802 62.770 61.300 -0.554 0.000 1.412 87 I CB -0.168 37.576 38.000 -0.426 0.000 1.076 87 I HN 0.906 nan 8.210 nan 0.000 0.432 88 A N -0.374 122.176 122.820 -0.451 0.000 1.986 88 A HA -0.244 4.077 4.320 0.000 0.000 0.220 88 A C 2.368 179.806 177.584 -0.244 0.000 1.171 88 A CA 2.213 54.121 52.037 -0.216 0.000 0.640 88 A CB -0.792 18.229 19.000 0.033 0.000 0.811 88 A HN 0.523 nan 8.150 nan 0.000 0.451 89 S N -0.158 115.395 115.700 -0.245 0.000 2.370 89 S HA -0.087 4.383 4.470 0.000 0.000 0.226 89 S C 2.252 176.670 174.600 -0.304 0.000 1.033 89 S CA 1.375 59.422 58.200 -0.255 0.000 1.011 89 S CB -0.429 62.617 63.200 -0.257 0.000 0.852 89 S HN 0.837 nan 8.310 nan 0.000 0.457 90 A N 2.222 124.821 122.820 -0.368 0.000 1.898 90 A HA -0.013 4.308 4.320 0.000 0.000 0.214 90 A C 1.900 179.241 177.584 -0.405 0.000 1.183 90 A CA 1.030 52.779 52.037 -0.481 0.000 0.622 90 A CB -0.549 17.938 19.000 -0.856 0.000 0.824 90 A HN 0.395 nan 8.150 nan 0.000 0.444 91 N N 0.958 119.447 118.700 -0.352 0.000 2.223 91 N HA -0.149 4.592 4.740 0.000 0.000 0.185 91 N C 2.051 176.957 175.510 -1.007 0.000 1.016 91 N CA 1.776 54.528 53.050 -0.497 0.000 0.863 91 N CB -0.451 37.748 38.487 -0.481 0.000 0.983 91 N HN 0.639 nan 8.380 nan 0.000 0.429 92 S N -0.068 115.186 115.700 -0.743 0.000 2.382 92 S HA -0.083 4.387 4.470 0.000 0.000 0.228 92 S C 2.148 176.538 174.600 -0.350 0.000 1.027 92 S CA 1.164 59.006 58.200 -0.597 0.000 0.991 92 S CB -0.766 62.290 63.200 -0.239 0.000 0.823 92 S HN 0.051 nan 8.310 nan 0.000 0.469 93 V N 2.210 121.960 119.914 -0.275 0.000 2.307 93 V HA -0.148 3.972 4.120 0.000 0.000 0.245 93 V C 2.895 178.924 176.094 -0.109 0.000 1.045 93 V CA 2.210 64.422 62.300 -0.145 0.000 1.024 93 V CB -1.640 30.088 31.823 -0.158 0.000 0.651 93 V HN 0.571 nan 8.190 nan 0.000 0.449 94 T N -0.460 113.999 114.554 -0.158 0.000 2.699 94 T HA -0.233 4.118 4.350 0.000 0.000 0.268 94 T C 1.803 176.520 174.700 0.028 0.000 1.036 94 T CA 2.022 64.101 62.100 -0.036 0.000 1.147 94 T CB -0.421 68.462 68.868 0.025 0.000 0.862 94 T HN 0.451 nan 8.240 nan 0.000 0.446 95 Y N 0.774 121.020 120.300 -0.090 0.000 2.207 95 Y HA -0.118 4.432 4.550 0.000 0.000 0.287 95 Y C 2.831 178.714 175.900 -0.028 0.000 1.156 95 Y CA -0.571 57.422 58.100 -0.179 0.000 1.182 95 Y CB -1.534 36.552 38.460 -0.624 0.000 0.979 95 Y HN 0.303 nan 8.280 nan 0.000 0.521 96 C N -0.857 118.561 119.300 0.197 0.000 2.472 96 C HA 0.290 4.750 4.460 0.000 0.000 0.278 96 C C 2.171 177.245 174.990 0.140 0.000 1.447 96 C CA 0.899 60.049 59.018 0.219 0.000 1.773 96 C CB -1.169 26.673 27.740 0.170 0.000 1.793 96 C HN 0.853 nan 8.230 nan 0.000 0.544 97 G N -0.070 108.793 108.800 0.106 0.000 2.141 97 G HA2 0.003 3.963 3.960 0.000 0.000 0.242 97 G HA3 0.003 3.963 3.960 0.000 0.000 0.242 97 G C 0.063 174.997 174.900 0.057 0.000 0.982 97 G CA 0.247 45.393 45.100 0.077 0.000 0.662 97 G HN 0.894 nan 8.290 nan 0.000 0.527 98 A N -0.560 122.289 122.820 0.048 0.000 2.252 98 A HA 0.872 5.192 4.320 0.000 0.000 0.305 98 A C 0.418 178.013 177.584 0.018 0.000 1.097 98 A CA 0.536 52.588 52.037 0.026 0.000 0.849 98 A CB 0.895 19.903 19.000 0.013 0.000 1.142 98 A HN 0.730 nan 8.150 nan 0.000 0.499 99 T N 2.770 117.326 114.554 0.005 0.000 2.758 99 T HA 0.534 4.884 4.350 0.000 0.000 0.285 99 T C -2.720 171.951 174.700 -0.050 0.000 0.981 99 T CA -0.856 61.247 62.100 0.006 0.000 0.965 99 T CB 1.173 70.051 68.868 0.017 0.000 0.927 99 T HN 0.382 nan 8.240 nan 0.000 0.448 100 P HA 0.303 nan 4.420 nan 0.000 0.275 100 P C -0.964 176.248 177.300 -0.147 0.000 1.227 100 P CA -0.439 62.556 63.100 -0.176 0.000 0.781 100 P CB 0.618 32.116 31.700 -0.336 0.000 0.906 101 V N 4.940 124.771 119.914 -0.138 0.000 2.349 101 V HA 0.235 4.355 4.120 0.000 0.000 0.284 101 V C 0.243 176.256 176.094 -0.135 0.000 1.014 101 V CA -0.581 61.648 62.300 -0.119 0.000 0.826 101 V CB 0.891 32.657 31.823 -0.094 0.000 1.009 101 V HN 0.383 nan 8.190 nan 0.000 0.431 102 L N 5.020 126.156 121.223 -0.145 0.000 2.426 102 L HA 0.546 4.886 4.340 0.000 0.000 0.271 102 L C 0.005 176.803 176.870 -0.121 0.000 1.169 102 L CA -0.036 54.719 54.840 -0.142 0.000 0.836 102 L CB 1.219 43.192 42.059 -0.144 0.000 1.112 102 L HN 0.442 nan 8.230 nan 0.000 0.465 103 V N 1.998 121.850 119.914 -0.104 0.000 2.914 103 V HA 0.390 4.510 4.120 0.000 0.000 0.314 103 V C -0.617 175.440 176.094 -0.063 0.000 1.084 103 V CA -0.607 61.642 62.300 -0.084 0.000 0.963 103 V CB 2.406 34.184 31.823 -0.075 0.000 1.025 103 V HN 0.759 nan 8.190 nan 0.000 0.432 104 D N 2.970 123.338 120.400 -0.053 0.000 2.358 104 D HA 0.294 4.934 4.640 0.000 0.000 0.244 104 D C -0.267 176.031 176.300 -0.003 0.000 1.163 104 D CA 0.099 54.085 54.000 -0.024 0.000 0.945 104 D CB 0.844 41.627 40.800 -0.027 0.000 1.152 104 D HN 0.847 nan 8.370 nan 0.000 0.451 105 N N 0.356 119.071 118.700 0.025 0.000 2.457 105 N HA 0.147 4.887 4.740 0.000 0.000 0.290 105 N C -0.654 174.868 175.510 0.019 0.000 1.232 105 N CA -0.672 52.400 53.050 0.036 0.000 0.852 105 N CB 1.258 39.799 38.487 0.089 0.000 1.313 105 N HN 0.342 nan 8.380 nan 0.000 0.522 106 D N 0.139 120.544 120.400 0.008 0.000 2.424 106 D HA 0.056 4.696 4.640 0.000 0.000 0.244 106 D C -1.419 174.829 176.300 -0.087 0.000 1.134 106 D CA -1.284 52.697 54.000 -0.032 0.000 0.881 106 D CB 1.372 42.157 40.800 -0.025 0.000 1.191 106 D HN 0.319 nan 8.370 nan 0.000 0.445 107 P HA -0.044 nan 4.420 nan 0.000 0.233 107 P C 0.693 177.801 177.300 -0.320 0.000 1.167 107 P CA 0.835 63.838 63.100 -0.162 0.000 0.770 107 P CB 0.407 32.043 31.700 -0.107 0.000 0.837 108 R N -0.561 119.750 120.500 -0.316 0.000 2.140 108 R HA 0.110 4.450 4.340 0.000 0.000 0.200 108 R C 2.248 178.288 176.300 -0.433 0.000 1.069 108 R CA 1.359 57.247 56.100 -0.352 0.000 1.088 108 R CB -1.496 28.650 30.300 -0.257 0.000 1.012 108 R HN 0.125 nan 8.270 nan 0.000 0.500 109 T N -1.801 112.634 114.554 -0.198 0.000 3.067 109 T HA 0.069 4.420 4.350 0.000 0.000 0.261 109 T C 0.580 175.331 174.700 0.085 0.000 1.110 109 T CA 0.329 62.424 62.100 -0.007 0.000 1.113 109 T CB -0.281 68.643 68.868 0.094 0.000 0.917 109 T HN 0.264 nan 8.240 nan 0.000 0.499 110 F N -0.069 119.948 119.950 0.111 0.000 2.748 110 F HA -0.180 4.348 4.527 0.001 0.000 0.370 110 F C 0.271 176.110 175.800 0.064 0.000 0.620 110 F CA 0.209 58.277 58.000 0.114 0.000 1.233 110 F CB -2.457 36.663 39.000 0.200 0.000 1.708 110 F HN 0.262 nan 8.300 nan 0.000 0.298 111 N N 1.203 120.004 118.700 0.170 0.000 2.495 111 N HA 0.448 5.188 4.740 0.000 0.000 0.280 111 N C -0.032 175.508 175.510 0.051 0.000 1.168 111 N CA -0.702 52.407 53.050 0.098 0.000 0.978 111 N CB 0.994 39.528 38.487 0.079 0.000 1.191 111 N HN 0.277 nan 8.380 nan 0.000 0.497 112 L N 0.939 122.175 121.223 0.021 0.000 2.720 112 L HA -0.138 4.203 4.340 0.000 0.000 0.289 112 L C 0.117 176.986 176.870 -0.002 0.000 1.232 112 L CA 0.402 55.239 54.840 -0.006 0.000 0.915 112 L CB 0.225 42.263 42.059 -0.034 0.000 1.184 112 L HN 0.468 nan 8.230 nan 0.000 0.491 113 D N 4.472 124.868 120.400 -0.006 0.000 2.352 113 D HA 0.186 4.826 4.640 0.000 0.000 0.245 113 D C 0.863 177.156 176.300 -0.012 0.000 1.224 113 D CA 0.476 54.471 54.000 -0.007 0.000 0.879 113 D CB 1.696 42.490 40.800 -0.010 0.000 1.057 113 D HN 0.659 nan 8.370 nan 0.000 0.491 114 A N 3.959 126.776 122.820 -0.006 0.000 2.019 114 A HA -0.049 4.271 4.320 0.000 0.000 0.219 114 A C 2.063 179.644 177.584 -0.005 0.000 1.164 114 A CA 1.592 53.625 52.037 -0.006 0.000 0.644 114 A CB -0.325 18.677 19.000 0.003 0.000 0.805 114 A HN 0.629 nan 8.150 nan 0.000 0.449 115 A N -0.194 122.623 122.820 -0.004 0.000 2.015 115 A HA -0.068 4.253 4.320 0.000 0.000 0.219 115 A C 1.896 179.473 177.584 -0.012 0.000 1.163 115 A CA 1.324 53.358 52.037 -0.004 0.000 0.646 115 A CB -0.236 18.761 19.000 -0.004 0.000 0.806 115 A HN 0.473 nan 8.150 nan 0.000 0.448 116 K N -0.307 120.082 120.400 -0.020 0.000 2.444 116 K HA 0.248 4.569 4.320 0.000 0.000 0.193 116 K C 1.251 177.828 176.600 -0.039 0.000 1.024 116 K CA -0.049 56.220 56.287 -0.029 0.000 1.077 116 K CB -0.015 32.464 32.500 -0.034 0.000 0.833 116 K HN 0.451 nan 8.250 nan 0.000 0.517 117 L N 0.782 121.983 121.223 -0.036 0.000 2.044 117 L HA -0.134 4.206 4.340 0.000 0.000 0.205 117 L C 2.467 179.297 176.870 -0.067 0.000 1.075 117 L CA 1.314 56.125 54.840 -0.050 0.000 0.747 117 L CB -0.196 41.840 42.059 -0.038 0.000 0.903 117 L HN 0.237 nan 8.230 nan 0.000 0.435 118 E N 0.072 120.246 120.200 -0.044 0.000 2.204 118 E HA -0.213 4.137 4.350 0.000 0.000 0.195 118 E C 2.058 178.608 176.600 -0.083 0.000 0.990 118 E CA 0.935 57.297 56.400 -0.063 0.000 0.821 118 E CB 0.086 29.807 29.700 0.035 0.000 0.750 118 E HN 0.467 nan 8.360 nan 0.000 0.477 119 A N 0.261 123.048 122.820 -0.055 0.000 2.067 119 A HA -0.060 4.260 4.320 0.000 0.000 0.219 119 A C 1.903 179.444 177.584 -0.071 0.000 1.158 119 A CA 0.688 52.693 52.037 -0.052 0.000 0.661 119 A CB -0.183 18.793 19.000 -0.040 0.000 0.801 119 A HN 0.284 nan 8.150 nan 0.000 0.452 120 L N -0.440 120.730 121.223 -0.087 0.000 2.567 120 L HA 0.242 4.583 4.340 0.000 0.000 0.225 120 L C 0.139 176.942 176.870 -0.111 0.000 1.119 120 L CA -0.289 54.497 54.840 -0.090 0.000 0.871 120 L CB -0.136 41.869 42.059 -0.089 0.000 1.036 120 L HN 0.247 nan 8.230 nan 0.000 0.459 121 I N 0.545 121.020 120.570 -0.158 0.000 2.692 121 I HA 0.023 4.193 4.170 0.000 0.000 0.284 121 I C 0.831 176.861 176.117 -0.145 0.000 1.159 121 I CA 0.496 61.675 61.300 -0.203 0.000 1.423 121 I CB 0.942 38.693 38.000 -0.415 0.000 1.380 121 I HN 0.163 nan 8.210 nan 0.000 0.580 122 T N 2.127 116.617 114.554 -0.106 0.000 2.716 122 T HA 0.430 4.780 4.350 0.000 0.000 0.286 122 T C -2.324 172.350 174.700 -0.043 0.000 1.052 122 T CA -1.481 60.581 62.100 -0.063 0.000 1.024 122 T CB 1.531 70.371 68.868 -0.046 0.000 1.349 122 T HN 0.197 nan 8.240 nan 0.000 0.525 123 P HA 0.133 nan 4.420 nan 0.000 0.222 123 P C 1.174 178.468 177.300 -0.009 0.000 1.147 123 P CA 0.745 63.840 63.100 -0.008 0.000 0.790 123 P CB 0.063 31.761 31.700 -0.003 0.000 0.780 124 R N -1.655 118.834 120.500 -0.017 0.000 2.276 124 R HA 0.108 4.448 4.340 0.000 0.000 0.196 124 R C 0.351 176.638 176.300 -0.021 0.000 0.961 124 R CA 0.309 56.401 56.100 -0.014 0.000 1.024 124 R CB -0.440 29.852 30.300 -0.013 0.000 0.940 124 R HN 0.116 nan 8.270 nan 0.000 0.480 125 T N 1.591 116.125 114.554 -0.034 0.000 2.867 125 T HA 0.051 4.401 4.350 0.000 0.000 0.297 125 T C 0.931 175.615 174.700 -0.026 0.000 0.989 125 T CA 0.335 62.410 62.100 -0.042 0.000 1.159 125 T CB 1.035 69.861 68.868 -0.070 0.000 0.928 125 T HN 0.042 nan 8.240 nan 0.000 0.538 126 K N 0.743 121.129 120.400 -0.024 0.000 2.425 126 K HA 0.467 4.787 4.320 0.000 0.000 0.201 126 K C 0.458 177.049 176.600 -0.015 0.000 1.128 126 K CA 0.036 56.316 56.287 -0.012 0.000 1.000 126 K CB 1.122 33.619 32.500 -0.005 0.000 0.961 126 K HN 0.689 nan 8.250 nan 0.000 0.555 127 A N 0.932 123.734 122.820 -0.031 0.000 2.601 127 A HA 0.687 5.007 4.320 0.000 0.000 0.291 127 A C -1.549 176.001 177.584 -0.057 0.000 1.075 127 A CA -0.710 51.304 52.037 -0.037 0.000 0.671 127 A CB 1.048 20.025 19.000 -0.037 0.000 1.277 127 A HN 0.057 nan 8.150 nan 0.000 0.417 128 I N 0.864 121.398 120.570 -0.061 0.000 2.509 128 I HA 0.520 4.690 4.170 0.000 0.000 0.293 128 I C -0.189 175.870 176.117 -0.096 0.000 1.020 128 I CA -0.230 61.023 61.300 -0.078 0.000 1.088 128 I CB 2.147 40.107 38.000 -0.065 0.000 1.267 128 I HN 0.713 nan 8.210 nan 0.000 0.430 129 M N 8.462 127.990 119.600 -0.120 0.000 2.065 129 M HA 0.415 4.896 4.480 0.000 0.000 0.308 129 M C -2.679 173.516 176.300 -0.175 0.000 0.939 129 M CA -1.688 53.519 55.300 -0.155 0.000 0.890 129 M CB 1.036 33.536 32.600 -0.168 0.000 1.383 129 M HN 0.161 nan 8.290 nan 0.000 0.381 130 P HA 0.160 nan 4.420 nan 0.000 0.276 130 P C -1.010 176.090 177.300 -0.335 0.000 1.230 130 P CA -0.179 62.809 63.100 -0.187 0.000 0.776 130 P CB 1.157 32.778 31.700 -0.131 0.000 0.888 131 V N 4.870 124.621 119.914 -0.272 0.000 2.384 131 V HA 0.166 4.287 4.120 0.000 0.000 0.287 131 V C 0.357 176.322 176.094 -0.215 0.000 1.020 131 V CA -0.601 61.504 62.300 -0.325 0.000 0.850 131 V CB 0.741 32.430 31.823 -0.222 0.000 0.987 131 V HN 0.516 nan 8.190 nan 0.000 0.436 132 H N 5.275 124.251 119.070 -0.157 0.000 2.982 132 H HA 0.387 4.943 4.556 0.000 0.000 0.261 132 H C 0.035 175.278 175.328 -0.142 0.000 1.603 132 H CA -0.286 55.680 56.048 -0.136 0.000 1.398 132 H CB 0.070 29.754 29.762 -0.129 0.000 1.693 132 H HN 0.460 nan 8.280 nan 0.000 0.535 133 L N 2.292 123.473 121.223 -0.070 0.000 2.439 133 L HA -0.050 4.291 4.340 0.000 0.000 0.269 133 L C 0.543 177.317 176.870 -0.159 0.000 1.179 133 L CA -0.235 54.436 54.840 -0.282 0.000 0.828 133 L CB 0.240 41.952 42.059 -0.577 0.000 1.106 133 L HN 0.589 nan 8.230 nan 0.000 0.467 134 Y N 0.899 121.363 120.300 0.274 0.000 4.753 134 Y HA -0.252 4.298 4.550 0.000 0.000 0.232 134 Y C 1.320 177.422 175.900 0.337 0.000 1.029 134 Y CA 1.004 59.318 58.100 0.356 0.000 1.996 134 Y CB -2.234 36.324 38.460 0.164 0.000 1.602 134 Y HN 0.896 nan 8.280 nan 0.000 0.621 135 G N -0.519 108.454 108.800 0.288 0.000 2.179 135 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 135 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 135 G C -0.062 174.698 174.900 -0.234 0.000 0.990 135 G CA 0.073 45.284 45.100 0.185 0.000 0.646 135 G HN 0.666 nan 8.290 nan 0.000 0.517 136 Q N 0.504 120.017 119.800 -0.477 0.000 2.325 136 Q HA 0.692 5.032 4.340 0.000 0.000 0.262 136 Q C 0.331 176.183 176.000 -0.248 0.000 0.968 136 Q CA -0.918 54.515 55.803 -0.616 0.000 0.877 136 Q CB 0.699 28.925 28.738 -0.854 0.000 1.253 136 Q HN 0.382 nan 8.270 nan 0.000 0.448 137 I N 3.316 123.723 120.570 -0.272 0.000 2.529 137 I HA 0.050 4.221 4.170 0.000 0.000 0.284 137 I C 0.397 176.384 176.117 -0.216 0.000 1.082 137 I CA -0.651 60.363 61.300 -0.476 0.000 1.406 137 I CB 0.669 38.372 38.000 -0.495 0.000 1.405 137 I HN 0.775 nan 8.210 nan 0.000 0.548 138 C N 3.998 123.247 119.300 -0.084 0.000 2.820 138 C HA -0.068 4.393 4.460 0.000 0.000 0.359 138 C C 0.964 175.876 174.990 -0.130 0.000 1.357 138 C CA -0.134 58.877 59.018 -0.012 0.000 2.197 138 C CB -0.319 27.453 27.740 0.053 0.000 2.569 138 C HN 0.656 nan 8.230 nan 0.000 0.753 139 D N 1.252 121.627 120.400 -0.041 0.000 2.483 139 D HA 0.138 4.778 4.640 0.000 0.000 0.220 139 D C 1.050 177.262 176.300 -0.147 0.000 1.173 139 D CA -0.052 53.963 54.000 0.025 0.000 0.964 139 D CB 0.106 40.968 40.800 0.103 0.000 1.046 139 D HN 0.289 nan 8.370 nan 0.000 0.517 140 M N 1.368 120.602 119.600 -0.610 0.000 2.213 140 M HA -0.105 4.376 4.480 0.000 0.000 0.263 140 M C 1.317 177.517 176.300 -0.167 0.000 1.062 140 M CA 0.970 55.981 55.300 -0.483 0.000 1.105 140 M CB -0.537 31.608 32.600 -0.759 0.000 1.385 140 M HN 0.324 nan 8.290 nan 0.000 0.417 141 D N 0.833 121.253 120.400 0.034 0.000 2.103 141 D HA -0.147 4.494 4.640 0.000 0.000 0.190 141 D C -0.801 175.531 176.300 0.054 0.000 0.997 141 D CA 1.929 56.001 54.000 0.119 0.000 0.833 141 D CB -0.760 40.166 40.800 0.210 0.000 0.961 141 D HN 0.206 nan 8.370 nan 0.000 0.447 142 P HA -0.130 nan 4.420 nan 0.000 0.215 142 P C 1.598 178.907 177.300 0.015 0.000 1.153 142 P CA 1.112 64.232 63.100 0.033 0.000 0.853 142 P CB -0.096 31.624 31.700 0.034 0.000 0.788 143 I N -0.758 119.807 120.570 -0.008 0.000 2.127 143 I HA -0.241 3.930 4.170 0.000 0.000 0.241 143 I C 2.592 178.702 176.117 -0.012 0.000 1.075 143 I CA 1.435 62.722 61.300 -0.021 0.000 1.334 143 I CB -0.769 37.200 38.000 -0.051 0.000 1.040 143 I HN -0.146 nan 8.210 nan 0.000 0.405 144 L N 0.052 121.264 121.223 -0.019 0.000 2.131 144 L HA -0.183 4.157 4.340 0.000 0.000 0.210 144 L C 2.668 179.545 176.870 0.011 0.000 1.092 144 L CA 0.977 55.813 54.840 -0.006 0.000 0.759 144 L CB -0.576 41.479 42.059 -0.007 0.000 0.903 144 L HN 0.289 nan 8.230 nan 0.000 0.435 145 E N 0.313 120.524 120.200 0.018 0.000 2.047 145 E HA -0.149 4.201 4.350 0.000 0.000 0.191 145 E C 2.296 178.913 176.600 0.028 0.000 0.987 145 E CA 1.129 57.540 56.400 0.019 0.000 0.799 145 E CB -0.027 29.685 29.700 0.019 0.000 0.752 145 E HN 0.241 nan 8.360 nan 0.000 0.449 146 V N 1.530 121.474 119.914 0.050 0.000 2.287 146 V HA -0.307 3.813 4.120 0.000 0.000 0.248 146 V C 2.578 178.769 176.094 0.161 0.000 1.053 146 V CA 2.011 64.381 62.300 0.116 0.000 1.027 146 V CB -0.954 30.926 31.823 0.094 0.000 0.646 146 V HN 0.337 nan 8.190 nan 0.000 0.447 147 A N 0.006 122.876 122.820 0.084 0.000 1.902 147 A HA -0.270 4.050 4.320 0.000 0.000 0.217 147 A C 2.431 180.052 177.584 0.062 0.000 1.181 147 A CA 2.116 54.196 52.037 0.072 0.000 0.623 147 A CB -0.596 18.419 19.000 0.025 0.000 0.818 147 A HN 0.525 nan 8.150 nan 0.000 0.443 148 R N -0.529 119.989 120.500 0.030 0.000 2.073 148 R HA -0.160 4.180 4.340 0.000 0.000 0.234 148 R C 2.347 178.635 176.300 -0.019 0.000 1.134 148 R CA 1.764 57.868 56.100 0.007 0.000 0.952 148 R CB -0.345 29.955 30.300 -0.001 0.000 0.850 148 R HN 0.440 nan 8.270 nan 0.000 0.433 149 R N -0.278 120.192 120.500 -0.049 0.000 2.091 149 R HA -0.137 4.203 4.340 0.000 0.000 0.238 149 R C 1.417 177.547 176.300 -0.284 0.000 1.136 149 R CA 1.875 57.866 56.100 -0.182 0.000 0.959 149 R CB -0.170 29.992 30.300 -0.229 0.000 0.856 149 R HN 0.446 nan 8.270 nan 0.000 0.437 150 H N -0.758 118.307 119.070 -0.007 0.000 2.519 150 H HA 0.116 4.672 4.556 0.000 0.000 0.289 150 H C 0.051 175.374 175.328 -0.007 0.000 1.040 150 H CA 0.122 56.165 56.048 -0.008 0.000 1.165 150 H CB 0.086 29.841 29.762 -0.011 0.000 1.462 150 H HN 0.222 nan 8.280 nan 0.000 0.555 151 N N 0.947 119.686 118.700 0.066 0.000 2.738 151 N HA -0.172 4.568 4.740 0.000 0.000 0.249 151 N C -1.023 174.516 175.510 0.049 0.000 1.047 151 N CA 0.234 53.310 53.050 0.043 0.000 0.707 151 N CB -1.483 37.023 38.487 0.032 0.000 0.937 151 N HN 0.350 nan 8.380 nan 0.000 0.545 152 L N -0.194 121.062 121.223 0.054 0.000 2.334 152 L HA 0.558 4.898 4.340 0.000 0.000 0.270 152 L C 0.886 177.765 176.870 0.014 0.000 1.018 152 L CA -1.107 53.751 54.840 0.031 0.000 0.811 152 L CB 1.098 43.172 42.059 0.026 0.000 1.271 152 L HN -0.016 nan 8.230 nan 0.000 0.443 153 L N 1.288 122.513 121.223 0.003 0.000 2.421 153 L HA 0.498 4.838 4.340 0.000 0.000 0.263 153 L C -0.514 176.346 176.870 -0.017 0.000 1.122 153 L CA -0.622 54.216 54.840 -0.003 0.000 0.804 153 L CB 1.696 43.753 42.059 -0.004 0.000 1.150 153 L HN 0.241 nan 8.230 nan 0.000 0.457 154 V N 3.194 123.096 119.914 -0.021 0.000 2.487 154 V HA 0.443 4.564 4.120 0.000 0.000 0.298 154 V C -0.482 175.582 176.094 -0.049 0.000 1.028 154 V CA -0.476 61.801 62.300 -0.039 0.000 0.860 154 V CB 2.040 33.842 31.823 -0.035 0.000 0.991 154 V HN 0.528 nan 8.190 nan 0.000 0.427 155 I N 3.667 124.190 120.570 -0.078 0.000 2.410 155 I HA 0.536 4.706 4.170 0.000 0.000 0.286 155 I C -0.049 175.972 176.117 -0.160 0.000 1.009 155 I CA -0.280 60.962 61.300 -0.097 0.000 1.111 155 I CB 1.445 39.392 38.000 -0.090 0.000 1.262 155 I HN 0.677 nan 8.210 nan 0.000 0.443 156 E N 5.683 125.771 120.200 -0.186 0.000 2.259 156 E HA 0.095 4.445 4.350 0.000 0.000 0.281 156 E C -0.963 175.386 176.600 -0.419 0.000 1.037 156 E CA -0.350 55.851 56.400 -0.331 0.000 0.854 156 E CB 0.927 30.475 29.700 -0.253 0.000 1.051 156 E HN 0.407 nan 8.360 nan 0.000 0.409 157 D N 2.743 122.849 120.400 -0.491 0.000 2.479 157 D HA 0.172 4.812 4.640 0.000 0.000 0.218 157 D C -0.235 175.737 176.300 -0.547 0.000 1.131 157 D CA -0.360 53.377 54.000 -0.438 0.000 0.916 157 D CB 0.676 41.270 40.800 -0.343 0.000 1.022 157 D HN 0.471 nan 8.370 nan 0.000 0.515 158 A N 3.214 125.668 122.820 -0.611 0.000 2.415 158 A HA 0.438 4.758 4.320 0.000 0.000 0.248 158 A C 1.964 179.302 177.584 -0.410 0.000 1.299 158 A CA 0.492 52.205 52.037 -0.540 0.000 0.899 158 A CB -0.136 18.349 19.000 -0.857 0.000 0.997 158 A HN 0.566 nan 8.150 nan 0.000 0.506 159 A N 1.031 123.629 122.820 -0.370 0.000 1.929 159 A HA -0.250 4.070 4.320 0.000 0.000 0.221 159 A C 1.502 178.945 177.584 -0.235 0.000 1.211 159 A CA 2.001 53.866 52.037 -0.286 0.000 0.657 159 A CB -0.365 18.445 19.000 -0.316 0.000 0.827 159 A HN 0.628 nan 8.150 nan 0.000 0.462 160 E N -1.481 118.576 120.200 -0.239 0.000 2.437 160 E HA 0.480 4.830 4.350 0.000 0.000 0.195 160 E C 0.165 176.786 176.600 0.035 0.000 1.029 160 E CA 0.315 56.541 56.400 -0.290 0.000 0.948 160 E CB 0.365 29.906 29.700 -0.265 0.000 1.082 160 E HN 0.525 nan 8.360 nan 0.000 0.456 161 A N 0.923 123.831 122.820 0.147 0.000 2.573 161 A HA 0.164 4.484 4.320 0.000 0.000 0.269 161 A C 0.002 177.828 177.584 0.402 0.000 0.901 161 A CA -0.412 51.773 52.037 0.248 0.000 1.066 161 A CB 0.464 19.576 19.000 0.187 0.000 1.221 161 A HN 0.159 nan 8.150 nan 0.000 0.483 162 V N 0.723 120.935 119.914 0.496 0.000 2.673 162 V HA 0.428 4.548 4.120 0.000 0.000 0.303 162 V C 1.384 177.730 176.094 0.420 0.000 1.046 162 V CA 2.266 64.893 62.300 0.545 0.000 1.126 162 V CB 0.643 32.753 31.823 0.479 0.000 0.934 162 V HN 1.874 nan 8.190 nan 0.000 0.487 163 G N 4.028 113.074 108.800 0.411 0.000 2.195 163 G HA2 -0.121 3.840 3.960 0.000 0.000 0.246 163 G HA3 -0.121 3.840 3.960 0.000 0.000 0.246 163 G C 0.479 175.500 174.900 0.202 0.000 0.984 163 G CA 0.195 45.507 45.100 0.354 0.000 0.633 163 G HN 1.918 nan 8.290 nan 0.000 0.525 164 A N 0.047 122.981 122.820 0.191 0.000 2.332 164 A HA 0.831 5.151 4.320 0.000 0.000 0.258 164 A C 0.730 178.349 177.584 0.058 0.000 1.087 164 A CA 1.215 53.322 52.037 0.117 0.000 0.802 164 A CB 0.549 19.590 19.000 0.070 0.000 1.042 164 A HN 1.883 nan 8.150 nan 0.000 0.489 165 T N -1.856 112.724 114.554 0.043 0.000 2.903 165 T HA 0.576 4.927 4.350 0.000 0.000 0.299 165 T C -1.187 173.559 174.700 0.077 0.000 1.093 165 T CA -0.395 61.726 62.100 0.035 0.000 1.002 165 T CB 1.316 70.191 68.868 0.011 0.000 1.127 165 T HN 0.937 nan 8.240 nan 0.000 0.488 166 Y N 2.253 122.515 120.300 -0.064 0.000 2.331 166 Y HA 0.485 5.036 4.550 0.000 0.000 0.326 166 Y C -0.078 175.798 175.900 -0.040 0.000 1.020 166 Y CA -0.714 57.348 58.100 -0.063 0.000 1.136 166 Y CB 0.970 39.374 38.460 -0.092 0.000 1.157 166 Y HN 0.815 nan 8.280 nan 0.000 0.444 167 R N 4.073 124.384 120.500 -0.315 0.000 3.322 167 R HA -0.197 4.143 4.340 0.000 0.000 0.253 167 R C 1.014 177.272 176.300 -0.070 0.000 0.987 167 R CA 1.034 56.998 56.100 -0.228 0.000 0.666 167 R CB -2.330 27.773 30.300 -0.328 0.000 1.072 167 R HN 1.636 nan 8.270 nan 0.000 0.447 168 G N -1.607 107.165 108.800 -0.047 0.000 2.179 168 G HA2 -0.383 3.578 3.960 0.000 0.000 0.260 168 G HA3 -0.383 3.578 3.960 0.000 0.000 0.260 168 G C 0.068 174.960 174.900 -0.013 0.000 0.977 168 G CA 0.813 45.897 45.100 -0.027 0.000 0.641 168 G HN 0.441 nan 8.290 nan 0.000 0.533 169 K N 0.421 120.832 120.400 0.018 0.000 2.207 169 K HA 0.500 4.820 4.320 0.000 0.000 0.255 169 K C 0.119 176.727 176.600 0.013 0.000 0.941 169 K CA -0.892 55.407 56.287 0.020 0.000 0.825 169 K CB 1.434 33.969 32.500 0.059 0.000 1.119 169 K HN -0.054 nan 8.250 nan 0.000 0.430 170 K N 1.279 121.661 120.400 -0.030 0.000 2.154 170 K HA 0.131 4.451 4.320 0.000 0.000 0.264 170 K C 0.088 176.714 176.600 0.043 0.000 1.008 170 K CA -0.108 56.155 56.287 -0.040 0.000 0.937 170 K CB 1.272 33.676 32.500 -0.159 0.000 1.002 170 K HN 0.823 nan 8.250 nan 0.000 0.469 171 S N -0.170 115.585 115.700 0.092 0.000 2.558 171 S HA 0.163 4.633 4.470 0.000 0.000 0.291 171 S C 1.168 175.976 174.600 0.347 0.000 1.306 171 S CA 0.275 58.581 58.200 0.177 0.000 1.056 171 S CB 0.394 63.758 63.200 0.274 0.000 0.836 171 S HN 0.887 nan 8.310 nan 0.000 0.504 172 G N 1.260 110.230 108.800 0.284 0.000 2.195 172 G HA2 -0.319 3.641 3.960 0.000 0.000 0.246 172 G HA3 -0.319 3.641 3.960 0.000 0.000 0.246 172 G C 0.702 175.728 174.900 0.210 0.000 0.984 172 G CA 0.747 46.058 45.100 0.351 0.000 0.633 172 G HN 1.915 nan 8.290 nan 0.000 0.525 173 S N -0.723 115.055 115.700 0.130 0.000 2.559 173 S HA 0.519 4.989 4.470 0.000 0.000 0.226 173 S C 1.922 176.554 174.600 0.053 0.000 1.000 173 S CA 0.690 58.936 58.200 0.076 0.000 0.948 173 S CB 0.204 63.427 63.200 0.037 0.000 0.870 173 S HN 0.347 nan 8.310 nan 0.000 0.497 174 L N 1.379 122.631 121.223 0.048 0.000 2.145 174 L HA 0.394 4.734 4.340 0.000 0.000 0.201 174 L C 1.904 178.779 176.870 0.010 0.000 1.075 174 L CA 0.858 55.710 54.840 0.020 0.000 0.773 174 L CB -0.812 41.236 42.059 -0.019 0.000 0.936 174 L HN 0.461 nan 8.230 nan 0.000 0.451 175 G N -1.370 107.435 108.800 0.009 0.000 2.525 175 G HA2 0.045 4.005 3.960 0.000 0.000 0.287 175 G HA3 0.045 4.005 3.960 0.000 0.000 0.287 175 G C 0.100 175.008 174.900 0.013 0.000 1.350 175 G CA -0.271 44.827 45.100 -0.004 0.000 1.039 175 G HN 0.038 nan 8.290 nan 0.000 0.513 176 D N -1.350 119.055 120.400 0.008 0.000 2.218 176 D HA -0.051 4.590 4.640 0.000 0.000 0.204 176 D C 1.166 177.487 176.300 0.034 0.000 0.976 176 D CA 1.592 55.605 54.000 0.022 0.000 0.853 176 D CB -0.043 40.766 40.800 0.014 0.000 0.939 176 D HN 0.451 nan 8.370 nan 0.000 0.481 177 C N -1.983 117.329 119.300 0.021 0.000 3.320 177 C HA 0.872 5.332 4.460 0.000 0.000 0.335 177 C C -1.215 173.774 174.990 -0.001 0.000 1.430 177 C CA -0.901 58.138 59.018 0.035 0.000 1.271 177 C CB 1.602 29.365 27.740 0.037 0.000 1.609 177 C HN 0.211 nan 8.230 nan 0.000 0.457 178 A N 0.330 123.153 122.820 0.005 0.000 2.609 178 A HA 1.001 5.321 4.320 0.000 0.000 0.291 178 A C -0.482 177.027 177.584 -0.124 0.000 1.096 178 A CA 0.264 52.237 52.037 -0.107 0.000 0.684 178 A CB 1.257 20.192 19.000 -0.108 0.000 1.282 178 A HN 2.390 nan 8.150 nan 0.000 0.412 179 T N -1.489 112.870 114.554 -0.326 0.000 2.906 179 T HA 0.851 5.201 4.350 0.000 0.000 0.295 179 T C -0.896 173.451 174.700 -0.588 0.000 1.061 179 T CA -0.487 61.451 62.100 -0.270 0.000 1.000 179 T CB 1.068 69.813 68.868 -0.205 0.000 1.103 179 T HN 0.552 nan 8.240 nan 0.000 0.486 180 F N 0.277 120.073 119.950 -0.256 0.000 2.620 180 F HA 0.775 5.302 4.527 0.001 0.000 0.320 180 F C 0.490 175.907 175.800 -0.639 0.000 1.069 180 F CA -0.964 56.804 58.000 -0.386 0.000 0.953 180 F CB 2.434 41.188 39.000 -0.411 0.000 1.322 180 F HN 0.762 nan 8.300 nan 0.000 0.479 181 S N 0.342 115.785 115.700 -0.427 0.000 2.532 181 S HA 0.685 5.155 4.470 0.000 0.000 0.301 181 S C -1.125 173.202 174.600 -0.454 0.000 1.083 181 S CA -0.376 57.559 58.200 -0.442 0.000 1.025 181 S CB 0.534 63.576 63.200 -0.263 0.000 1.056 181 S HN 0.401 nan 8.310 nan 0.000 0.494 182 F N 3.708 123.695 119.950 0.062 0.000 2.879 182 F HA 0.406 4.934 4.527 0.001 0.000 0.354 182 F C -0.072 175.774 175.800 0.076 0.000 1.291 182 F CA -1.243 56.792 58.000 0.058 0.000 1.238 182 F CB -0.191 38.844 39.000 0.060 0.000 1.005 182 F HN 0.547 nan 8.300 nan 0.000 0.508 183 F N 0.622 120.609 119.950 0.062 0.000 2.480 183 F HA 0.468 4.995 4.527 0.001 0.000 0.319 183 F C 1.741 177.579 175.800 0.064 0.000 1.230 183 F CA -0.061 57.960 58.000 0.035 0.000 1.285 183 F CB 0.792 39.775 39.000 -0.029 0.000 1.208 183 F HN 0.209 nan 8.300 nan 0.000 0.579 184 G N 1.740 109.809 108.800 -1.218 0.000 2.485 184 G HA2 -0.357 3.604 3.960 0.000 0.000 0.221 184 G HA3 -0.357 3.604 3.960 0.000 0.000 0.221 184 G C 0.954 175.606 174.900 -0.413 0.000 1.115 184 G CA 1.065 45.673 45.100 -0.821 0.000 0.751 184 G HN 0.720 nan 8.290 nan 0.000 0.567 185 N N 0.511 119.065 118.700 -0.243 0.000 2.280 185 N HA 0.375 5.116 4.740 0.000 0.000 0.192 185 N C 0.788 176.542 175.510 0.407 0.000 1.109 185 N CA 0.362 53.515 53.050 0.171 0.000 0.855 185 N CB -0.066 38.674 38.487 0.423 0.000 0.974 185 N HN 0.305 nan 8.380 nan 0.000 0.482 186 A N 0.604 123.551 122.820 0.211 0.000 2.313 186 A HA 0.402 4.722 4.320 0.000 0.000 0.261 186 A C 1.466 179.181 177.584 0.219 0.000 1.090 186 A CA -0.610 51.530 52.037 0.173 0.000 0.807 186 A CB 0.145 19.196 19.000 0.085 0.000 1.055 186 A HN 0.144 nan 8.150 nan 0.000 0.492 187 I N -0.299 120.425 120.570 0.257 0.000 2.151 187 I HA -0.179 3.992 4.170 0.000 0.000 0.243 187 I C 0.413 176.591 176.117 0.102 0.000 1.080 187 I CA 1.622 63.065 61.300 0.237 0.000 1.339 187 I CB -0.165 38.019 38.000 0.307 0.000 1.039 187 I HN 0.422 nan 8.210 nan 0.000 0.409 188 I N -0.065 120.607 120.570 0.170 0.000 2.406 188 I HA 0.178 4.348 4.170 0.000 0.000 0.290 188 I C -0.044 176.153 176.117 0.134 0.000 0.999 188 I CA -0.123 61.237 61.300 0.099 0.000 1.124 188 I CB 2.020 40.127 38.000 0.177 0.000 1.289 188 I HN -0.066 nan 8.210 nan 0.000 0.441 189 T N 2.405 116.946 114.554 -0.021 0.000 2.932 189 T HA 0.461 4.811 4.350 0.000 0.000 0.289 189 T C 0.405 175.049 174.700 -0.093 0.000 1.039 189 T CA -0.292 61.814 62.100 0.009 0.000 1.024 189 T CB 1.323 70.154 68.868 -0.062 0.000 1.090 189 T HN 0.738 nan 8.240 nan 0.000 0.496 190 T N -0.458 114.092 114.554 -0.007 0.000 3.209 190 T HA 0.515 4.865 4.350 0.000 0.000 0.295 190 T C 1.389 176.080 174.700 -0.015 0.000 0.977 190 T CA 0.706 62.763 62.100 -0.072 0.000 0.922 190 T CB -0.035 68.792 68.868 -0.069 0.000 1.152 190 T HN 1.314 nan 8.240 nan 0.000 0.527 191 G N 1.581 110.366 108.800 -0.026 0.000 4.890 191 G HA2 -0.193 3.767 3.960 0.000 0.000 0.221 191 G HA3 -0.193 3.767 3.960 0.000 0.000 0.221 191 G C -0.386 174.558 174.900 0.074 0.000 1.472 191 G CA 0.101 45.180 45.100 -0.034 0.000 0.962 191 G HN 0.651 nan 8.290 nan 0.000 0.671 192 E N 1.104 121.393 120.200 0.147 0.000 2.292 192 E HA 0.607 4.957 4.350 0.000 0.000 0.272 192 E C -0.030 176.694 176.600 0.207 0.000 0.881 192 E CA 0.229 56.768 56.400 0.232 0.000 0.754 192 E CB 1.669 31.483 29.700 0.190 0.000 1.201 192 E HN 1.523 nan 8.360 nan 0.000 0.425 193 G N 0.271 109.213 108.800 0.238 0.000 2.387 193 G HA2 0.565 4.525 3.960 0.000 0.000 0.294 193 G HA3 0.565 4.525 3.960 0.000 0.000 0.294 193 G C -1.053 173.973 174.900 0.209 0.000 1.509 193 G CA -0.056 45.226 45.100 0.305 0.000 0.806 193 G HN 0.612 nan 8.290 nan 0.000 0.546 194 G N -1.360 107.535 108.800 0.158 0.000 2.682 194 G HA2 0.807 4.768 3.960 0.000 0.000 0.290 194 G HA3 0.807 4.768 3.960 0.000 0.000 0.290 194 G C -1.513 173.347 174.900 -0.068 0.000 1.425 194 G CA -0.457 44.525 45.100 -0.198 0.000 0.807 194 G HN 1.272 nan 8.290 nan 0.000 0.482 195 M N -0.298 119.190 119.600 -0.186 0.000 2.520 195 M HA 0.711 5.192 4.480 0.000 0.000 0.280 195 M C -1.971 174.360 176.300 0.052 0.000 1.232 195 M CA -0.538 54.723 55.300 -0.064 0.000 0.892 195 M CB 2.132 34.570 32.600 -0.270 0.000 1.728 195 M HN 0.436 nan 8.290 nan 0.000 0.475 196 I N 2.038 122.662 120.570 0.090 0.000 2.509 196 I HA 0.663 4.834 4.170 0.000 0.000 0.293 196 I C -0.462 175.784 176.117 0.214 0.000 1.020 196 I CA -0.697 60.682 61.300 0.133 0.000 1.088 196 I CB 2.371 40.418 38.000 0.080 0.000 1.267 196 I HN 0.801 nan 8.210 nan 0.000 0.430 197 T N 0.709 115.432 114.554 0.282 0.000 2.912 197 T HA 0.783 5.134 4.350 0.000 0.000 0.288 197 T C -0.452 174.372 174.700 0.206 0.000 1.030 197 T CA -0.754 61.524 62.100 0.296 0.000 1.020 197 T CB 2.245 71.368 68.868 0.425 0.000 1.056 197 T HN 0.683 nan 8.240 nan 0.000 0.480 198 T N 0.295 114.971 114.554 0.203 0.000 2.827 198 T HA 0.355 4.705 4.350 0.000 0.000 0.328 198 T C -0.443 174.379 174.700 0.204 0.000 1.598 198 T CA -0.691 61.515 62.100 0.178 0.000 1.043 198 T CB 1.391 70.354 68.868 0.158 0.000 1.447 198 T HN 0.540 nan 8.240 nan 0.000 0.491 199 N N 1.141 119.932 118.700 0.152 0.000 2.322 199 N HA 0.126 4.866 4.740 0.000 0.000 0.181 199 N C -0.283 175.349 175.510 0.202 0.000 1.088 199 N CA 0.141 53.256 53.050 0.109 0.000 0.885 199 N CB 0.247 38.763 38.487 0.048 0.000 1.013 199 N HN 0.672 nan 8.380 nan 0.000 0.472 200 D N 1.019 121.543 120.400 0.207 0.000 2.338 200 D HA 0.047 4.687 4.640 0.000 0.000 0.255 200 D C 0.522 176.899 176.300 0.127 0.000 1.237 200 D CA -0.204 53.886 54.000 0.151 0.000 0.883 200 D CB 0.765 41.614 40.800 0.082 0.000 1.087 200 D HN -0.074 nan 8.370 nan 0.000 0.485 201 D N 2.915 123.401 120.400 0.143 0.000 2.123 201 D HA -0.161 4.479 4.640 0.000 0.000 0.196 201 D C 1.120 177.375 176.300 -0.074 0.000 0.992 201 D CA 0.983 54.989 54.000 0.011 0.000 0.833 201 D CB 0.072 40.919 40.800 0.079 0.000 0.954 201 D HN 0.515 nan 8.370 nan 0.000 0.455 202 D N -0.115 120.276 120.400 -0.015 0.000 2.097 202 D HA -0.104 4.537 4.640 0.000 0.000 0.195 202 D C 2.124 178.407 176.300 -0.029 0.000 0.989 202 D CA 0.272 54.262 54.000 -0.017 0.000 0.827 202 D CB -0.316 40.487 40.800 0.004 0.000 0.966 202 D HN 0.068 nan 8.370 nan 0.000 0.456 203 L N 0.997 122.209 121.223 -0.018 0.000 2.012 203 L HA -0.121 4.219 4.340 0.000 0.000 0.210 203 L C 2.264 179.111 176.870 -0.039 0.000 1.073 203 L CA 1.672 56.506 54.840 -0.010 0.000 0.748 203 L CB -1.019 41.049 42.059 0.015 0.000 0.891 203 L HN -0.021 nan 8.230 nan 0.000 0.431 204 A N -1.028 121.724 122.820 -0.112 0.000 1.908 204 A HA -0.168 4.152 4.320 0.000 0.000 0.218 204 A C 2.443 179.948 177.584 -0.132 0.000 1.181 204 A CA 1.976 53.902 52.037 -0.185 0.000 0.627 204 A CB -1.065 17.587 19.000 -0.581 0.000 0.818 204 A HN 0.496 nan 8.150 nan 0.000 0.445 205 A N -0.112 122.630 122.820 -0.130 0.000 1.877 205 A HA -0.187 4.133 4.320 0.000 0.000 0.216 205 A C 2.112 179.679 177.584 -0.027 0.000 1.186 205 A CA 2.270 54.266 52.037 -0.069 0.000 0.620 205 A CB -0.489 18.479 19.000 -0.053 0.000 0.822 205 A HN 0.539 nan 8.150 nan 0.000 0.443 206 K N -0.788 119.600 120.400 -0.019 0.000 2.097 206 K HA -0.080 4.241 4.320 0.000 0.000 0.206 206 K C 1.969 178.582 176.600 0.021 0.000 1.049 206 K CA 1.830 58.119 56.287 0.003 0.000 0.933 206 K CB -0.301 32.204 32.500 0.009 0.000 0.717 206 K HN 0.484 nan 8.250 nan 0.000 0.442 207 M N -0.032 119.581 119.600 0.022 0.000 2.132 207 M HA -0.105 4.375 4.480 0.000 0.000 0.263 207 M C 2.094 178.431 176.300 0.061 0.000 1.065 207 M CA 1.599 56.931 55.300 0.053 0.000 1.122 207 M CB -0.083 32.547 32.600 0.049 0.000 1.365 207 M HN 0.068 nan 8.290 nan 0.000 0.411 208 R N -0.110 120.411 120.500 0.034 0.000 2.092 208 R HA -0.110 4.230 4.340 0.000 0.000 0.231 208 R C 2.143 178.471 176.300 0.048 0.000 1.119 208 R CA 0.999 57.125 56.100 0.044 0.000 0.970 208 R CB -0.612 29.702 30.300 0.022 0.000 0.864 208 R HN 0.251 nan 8.270 nan 0.000 0.440 209 L N 1.181 122.423 121.223 0.031 0.000 2.017 209 L HA -0.115 4.225 4.340 0.000 0.000 0.208 209 L C 1.940 178.826 176.870 0.027 0.000 1.073 209 L CA 1.647 56.503 54.840 0.027 0.000 0.745 209 L CB -0.425 41.643 42.059 0.014 0.000 0.894 209 L HN 0.112 nan 8.230 nan 0.000 0.432 210 L N -0.736 120.504 121.223 0.027 0.000 2.093 210 L HA -0.173 4.167 4.340 0.000 0.000 0.208 210 L C 2.755 179.670 176.870 0.075 0.000 1.085 210 L CA 1.360 56.202 54.840 0.004 0.000 0.755 210 L CB -0.528 41.575 42.059 0.074 0.000 0.904 210 L HN 0.316 nan 8.230 nan 0.000 0.435 211 R N 0.630 121.213 120.500 0.138 0.000 2.120 211 R HA -0.114 4.226 4.340 0.000 0.000 0.234 211 R C 1.427 177.806 176.300 0.131 0.000 1.123 211 R CA 1.332 57.544 56.100 0.187 0.000 0.975 211 R CB -0.255 30.151 30.300 0.177 0.000 0.866 211 R HN 0.334 nan 8.270 nan 0.000 0.446 212 G N 0.014 108.872 108.800 0.095 0.000 3.782 212 G HA2 0.042 4.002 3.960 0.000 0.000 0.288 212 G HA3 0.042 4.002 3.960 0.000 0.000 0.288 212 G C -0.353 174.614 174.900 0.111 0.000 1.300 212 G CA -0.334 44.825 45.100 0.099 0.000 1.261 212 G HN 0.311 nan 8.290 nan 0.000 0.591 213 Q N -0.991 118.845 119.800 0.059 0.000 2.481 213 Q HA -0.234 4.107 4.340 0.000 0.000 0.258 213 Q C 1.562 177.614 176.000 0.086 0.000 0.961 213 Q CA 1.207 57.026 55.803 0.026 0.000 1.121 213 Q CB -1.893 26.920 28.738 0.124 0.000 1.503 213 Q HN 1.570 nan 8.270 nan 0.000 0.544 214 G N 0.234 109.060 108.800 0.043 0.000 2.168 214 G HA2 -0.371 3.589 3.960 0.000 0.000 0.257 214 G HA3 -0.371 3.589 3.960 0.000 0.000 0.257 214 G C 0.187 175.211 174.900 0.208 0.000 0.997 214 G CA 0.876 46.017 45.100 0.067 0.000 0.708 214 G HN 0.397 nan 8.290 nan 0.000 0.520 215 M N 0.999 120.728 119.600 0.216 0.000 2.242 215 M HA 0.341 4.821 4.480 0.000 0.000 0.344 215 M C 0.264 176.528 176.300 -0.059 0.000 1.140 215 M CA -0.446 54.818 55.300 -0.061 0.000 1.160 215 M CB 0.519 33.021 32.600 -0.164 0.000 1.491 215 M HN 0.225 nan 8.290 nan 0.000 0.459 216 D N 6.442 126.787 120.400 -0.091 0.000 2.336 216 D HA 0.164 4.804 4.640 0.000 0.000 0.249 216 D C -1.810 174.467 176.300 -0.039 0.000 1.213 216 D CA -2.147 51.856 54.000 0.006 0.000 0.870 216 D CB 0.883 41.761 40.800 0.131 0.000 1.076 216 D HN 0.293 nan 8.370 nan 0.000 0.483 217 P HA -0.142 nan 4.420 nan 0.000 0.226 217 P C 0.098 177.371 177.300 -0.045 0.000 1.146 217 P CA 0.874 63.954 63.100 -0.033 0.000 0.773 217 P CB 0.120 31.810 31.700 -0.018 0.000 0.772 218 N N -1.295 117.377 118.700 -0.046 0.000 2.184 218 N HA 0.059 4.799 4.740 0.000 0.000 0.206 218 N C 0.516 175.980 175.510 -0.076 0.000 1.151 218 N CA -0.177 52.838 53.050 -0.059 0.000 0.878 218 N CB 0.664 39.118 38.487 -0.054 0.000 1.014 218 N HN 0.040 nan 8.380 nan 0.000 0.512 219 R N 1.640 122.099 120.500 -0.069 0.000 2.467 219 R HA 0.220 4.560 4.340 0.000 0.000 0.299 219 R C -0.828 175.424 176.300 -0.081 0.000 1.120 219 R CA -0.689 55.371 56.100 -0.067 0.000 0.940 219 R CB 1.666 31.926 30.300 -0.066 0.000 1.161 219 R HN -0.026 nan 8.270 nan 0.000 0.506 220 R N 2.966 123.373 120.500 -0.153 0.000 2.481 220 R HA -0.186 4.154 4.340 0.000 0.000 0.291 220 R C -0.297 175.858 176.300 -0.242 0.000 0.934 220 R CA 0.985 56.895 56.100 -0.317 0.000 1.116 220 R CB -0.251 29.776 30.300 -0.455 0.000 0.895 220 R HN 0.534 nan 8.270 nan 0.000 0.410 221 Y N 0.802 121.009 120.300 -0.156 0.000 4.079 221 Y HA -0.283 4.267 4.550 0.000 0.000 0.223 221 Y C -0.373 175.367 175.900 -0.266 0.000 1.155 221 Y CA 0.811 58.798 58.100 -0.189 0.000 1.805 221 Y CB -2.297 36.241 38.460 0.130 0.000 1.571 221 Y HN 0.625 nan 8.280 nan 0.000 0.654 222 W N 1.674 122.695 121.300 -0.465 0.000 2.376 222 W HA 0.579 5.240 4.660 0.000 0.000 0.312 222 W C -1.353 174.872 176.519 -0.491 0.000 1.060 222 W CA -1.102 56.067 57.345 -0.293 0.000 1.221 222 W CB 0.731 30.100 29.460 -0.152 0.000 1.281 222 W HN -0.080 nan 8.180 nan 0.000 0.456 223 F N 7.560 127.176 119.950 -0.556 0.000 2.496 223 F HA 0.280 4.807 4.527 0.000 0.000 0.341 223 F C -1.284 174.280 175.800 -0.394 0.000 1.134 223 F CA -1.987 55.820 58.000 -0.322 0.000 0.968 223 F CB 1.244 40.095 39.000 -0.249 0.000 1.205 223 F HN 0.175 nan 8.300 nan 0.000 0.436 224 P HA 0.090 nan 4.420 nan 0.000 0.235 224 P C -0.064 177.223 177.300 -0.022 0.000 1.177 224 P CA 0.954 64.052 63.100 -0.004 0.000 0.785 224 P CB 0.853 32.613 31.700 0.100 0.000 0.885 225 I N -5.551 115.004 120.570 -0.026 0.000 3.195 225 I HA 0.434 4.604 4.170 0.000 0.000 0.313 225 I C -0.976 175.068 176.117 -0.123 0.000 1.237 225 I CA -1.761 59.497 61.300 -0.070 0.000 0.963 225 I CB 2.361 40.321 38.000 -0.068 0.000 1.278 225 I HN -0.509 nan 8.210 nan 0.000 0.460 226 V N 2.703 122.502 119.914 -0.191 0.000 2.389 226 V HA 0.560 4.681 4.120 0.000 0.000 0.264 226 V C 0.859 176.667 176.094 -0.477 0.000 1.049 226 V CA 0.437 62.557 62.300 -0.299 0.000 0.932 226 V CB 0.059 31.714 31.823 -0.281 0.000 1.011 226 V HN 0.960 nan 8.190 nan 0.000 0.475 227 G N 3.625 112.116 108.800 -0.514 0.000 2.857 227 G HA2 0.778 4.738 3.960 0.000 0.000 0.217 227 G HA3 0.778 4.738 3.960 0.000 0.000 0.217 227 G C -1.248 173.053 174.900 -0.997 0.000 1.357 227 G CA -0.455 44.209 45.100 -0.726 0.000 1.033 227 G HN 0.392 nan 8.290 nan 0.000 0.571 228 F N -1.660 118.102 119.950 -0.313 0.000 2.650 228 F HA 0.456 4.983 4.527 0.000 0.000 0.320 228 F C -0.181 175.406 175.800 -0.355 0.000 1.091 228 F CA -1.279 56.401 58.000 -0.533 0.000 0.962 228 F CB 1.973 40.213 39.000 -1.266 0.000 1.363 228 F HN 0.299 nan 8.300 nan 0.000 0.482 229 N N 0.754 119.403 118.700 -0.086 0.000 2.955 229 N HA 0.159 4.899 4.740 0.000 0.000 0.242 229 N C -1.083 174.578 175.510 0.251 0.000 1.123 229 N CA -0.096 52.992 53.050 0.065 0.000 0.949 229 N CB -0.168 38.362 38.487 0.072 0.000 1.214 229 N HN 0.443 nan 8.380 nan 0.000 0.504 230 Y N 0.952 121.333 120.300 0.135 0.000 2.660 230 Y HA 0.363 4.914 4.550 0.000 0.000 0.254 230 Y C 0.573 176.530 175.900 0.095 0.000 1.176 230 Y CA -0.654 57.504 58.100 0.096 0.000 1.195 230 Y CB -0.043 38.465 38.460 0.079 0.000 1.190 230 Y HN 0.202 nan 8.280 nan 0.000 0.535 231 R N 0.854 121.501 120.500 0.244 0.000 2.643 231 R HA 0.205 4.545 4.340 0.000 0.000 0.270 231 R C 0.418 176.817 176.300 0.165 0.000 1.061 231 R CA -0.099 56.111 56.100 0.182 0.000 1.107 231 R CB 0.786 31.179 30.300 0.156 0.000 0.999 231 R HN 0.180 nan 8.270 nan 0.000 0.460 232 M N 1.617 121.312 119.600 0.159 0.000 2.288 232 M HA 0.177 4.657 4.480 0.000 0.000 0.334 232 M C -0.012 176.377 176.300 0.149 0.000 1.150 232 M CA -0.254 55.141 55.300 0.159 0.000 1.118 232 M CB 1.408 34.122 32.600 0.189 0.000 1.501 232 M HN 0.730 nan 8.290 nan 0.000 0.462 233 T N 0.266 114.900 114.554 0.133 0.000 2.882 233 T HA 0.190 4.540 4.350 0.000 0.000 0.287 233 T C 0.709 175.490 174.700 0.134 0.000 1.014 233 T CA -0.657 61.521 62.100 0.129 0.000 1.049 233 T CB 0.803 69.735 68.868 0.106 0.000 1.001 233 T HN 0.830 nan 8.240 nan 0.000 0.525 234 N N 0.456 119.254 118.700 0.164 0.000 2.166 234 N HA -0.054 4.686 4.740 0.000 0.000 0.186 234 N C 1.638 177.214 175.510 0.111 0.000 1.019 234 N CA 1.155 54.330 53.050 0.208 0.000 0.856 234 N CB -0.600 38.062 38.487 0.291 0.000 0.993 234 N HN 0.717 nan 8.380 nan 0.000 0.426 235 I N 0.221 120.830 120.570 0.066 0.000 2.252 235 I HA -0.275 3.895 4.170 0.000 0.000 0.245 235 I C 2.205 178.270 176.117 -0.086 0.000 1.102 235 I CA 1.013 62.298 61.300 -0.024 0.000 1.385 235 I CB -0.229 37.774 38.000 0.005 0.000 1.064 235 I HN 0.251 nan 8.210 nan 0.000 0.414 236 Q N 0.466 120.249 119.800 -0.029 0.000 2.050 236 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 236 Q C 2.403 178.301 176.000 -0.170 0.000 0.980 236 Q CA 2.038 57.808 55.803 -0.055 0.000 0.840 236 Q CB -0.286 28.476 28.738 0.041 0.000 0.898 236 Q HN 0.572 nan 8.270 nan 0.000 0.424 237 A N 0.594 123.356 122.820 -0.096 0.000 1.972 237 A HA -0.104 4.217 4.320 0.000 0.000 0.219 237 A C 2.215 179.534 177.584 -0.441 0.000 1.169 237 A CA 1.473 53.403 52.037 -0.178 0.000 0.635 237 A CB -0.756 18.353 19.000 0.182 0.000 0.810 237 A HN 0.414 nan 8.150 nan 0.000 0.446 238 A N 0.217 122.753 122.820 -0.473 0.000 1.877 238 A HA -0.090 4.230 4.320 0.000 0.000 0.216 238 A C 2.102 179.421 177.584 -0.441 0.000 1.186 238 A CA 1.540 53.063 52.037 -0.857 0.000 0.620 238 A CB -0.601 17.769 19.000 -1.051 0.000 0.822 238 A HN 0.498 nan 8.150 nan 0.000 0.443 239 I N -0.357 119.988 120.570 -0.375 0.000 2.226 239 I HA -0.188 3.982 4.170 0.000 0.000 0.245 239 I C 2.677 178.536 176.117 -0.430 0.000 1.100 239 I CA 1.157 62.269 61.300 -0.312 0.000 1.374 239 I CB -0.669 37.187 38.000 -0.241 0.000 1.057 239 I HN 0.399 nan 8.210 nan 0.000 0.413 240 G N 0.955 109.314 108.800 -0.735 0.000 2.408 240 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 240 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 240 G C 1.646 175.906 174.900 -1.066 0.000 1.150 240 G CA 0.366 44.758 45.100 -1.180 0.000 0.776 240 G HN 0.216 nan 8.290 nan 0.000 0.542 241 L N 1.454 122.146 121.223 -0.885 0.000 1.994 241 L HA 0.127 4.467 4.340 0.000 0.000 0.208 241 L C 3.105 179.978 176.870 0.004 0.000 1.071 241 L CA 2.211 56.922 54.840 -0.215 0.000 0.745 241 L CB -0.802 41.266 42.059 0.015 0.000 0.892 241 L HN 0.228 nan 8.230 nan 0.000 0.431 242 A N -1.316 121.519 122.820 0.025 0.000 1.948 242 A HA -0.253 4.067 4.320 0.000 0.000 0.220 242 A C 2.206 179.742 177.584 -0.079 0.000 1.177 242 A CA 1.862 53.844 52.037 -0.091 0.000 0.636 242 A CB -0.550 18.245 19.000 -0.341 0.000 0.815 242 A HN 0.644 nan 8.150 nan 0.000 0.449 243 Q N -1.314 118.427 119.800 -0.099 0.000 2.083 243 Q HA -0.080 4.261 4.340 0.000 0.000 0.198 243 Q C 2.108 178.137 176.000 0.048 0.000 0.969 243 Q CA 1.204 57.012 55.803 0.008 0.000 0.838 243 Q CB -0.395 28.281 28.738 -0.105 0.000 0.900 243 Q HN 0.597 nan 8.270 nan 0.000 0.436 244 L N 1.664 122.880 121.223 -0.012 0.000 2.131 244 L HA -0.140 4.200 4.340 0.000 0.000 0.210 244 L C 1.799 178.651 176.870 -0.031 0.000 1.092 244 L CA 1.707 56.544 54.840 -0.005 0.000 0.759 244 L CB -0.372 41.766 42.059 0.132 0.000 0.903 244 L HN 0.146 nan 8.230 nan 0.000 0.435 245 E N -0.534 119.671 120.200 0.010 0.000 2.160 245 E HA -0.185 4.166 4.350 0.000 0.000 0.195 245 E C 1.290 177.867 176.600 -0.039 0.000 0.991 245 E CA 0.979 57.383 56.400 0.007 0.000 0.810 245 E CB -0.004 29.715 29.700 0.030 0.000 0.742 245 E HN 0.468 nan 8.360 nan 0.000 0.466 246 R N 0.228 120.689 120.500 -0.065 0.000 2.633 246 R HA 0.121 4.461 4.340 0.000 0.000 0.348 246 R C 1.514 177.720 176.300 -0.155 0.000 1.100 246 R CA -0.196 55.795 56.100 -0.182 0.000 1.068 246 R CB 0.653 30.743 30.300 -0.350 0.000 1.351 246 R HN -0.006 nan 8.270 nan 0.000 0.575 247 V N 1.115 121.010 119.914 -0.032 0.000 2.282 247 V HA -0.301 3.819 4.120 0.000 0.000 0.249 247 V C 1.349 177.480 176.094 0.062 0.000 1.057 247 V CA 2.237 64.556 62.300 0.031 0.000 1.032 247 V CB 0.011 31.720 31.823 -0.190 0.000 0.645 247 V HN 0.357 nan 8.190 nan 0.000 0.447 248 D N -0.585 119.835 120.400 0.033 0.000 2.149 248 D HA -0.177 4.463 4.640 0.000 0.000 0.198 248 D C 2.129 178.443 176.300 0.023 0.000 0.990 248 D CA 1.567 55.605 54.000 0.063 0.000 0.839 248 D CB -0.143 40.692 40.800 0.058 0.000 0.948 248 D HN 0.585 nan 8.370 nan 0.000 0.460 249 E N -0.162 120.003 120.200 -0.058 0.000 2.051 249 E HA -0.134 4.216 4.350 0.000 0.000 0.192 249 E C 2.013 178.577 176.600 -0.059 0.000 0.991 249 E CA 0.970 57.307 56.400 -0.106 0.000 0.799 249 E CB -0.292 29.282 29.700 -0.210 0.000 0.748 249 E HN 0.548 nan 8.360 nan 0.000 0.449 250 H N -0.308 118.779 119.070 0.030 0.000 2.357 250 H HA -0.013 4.543 4.556 0.000 0.000 0.301 250 H C 1.993 177.364 175.328 0.071 0.000 1.082 250 H CA 0.990 57.067 56.048 0.049 0.000 1.342 250 H CB 0.004 29.802 29.762 0.061 0.000 1.389 250 H HN 0.042 nan 8.280 nan 0.000 0.511 251 L N 0.179 121.528 121.223 0.211 0.000 2.046 251 L HA -0.205 4.135 4.340 0.000 0.000 0.208 251 L C 2.798 179.736 176.870 0.114 0.000 1.077 251 L CA 0.850 55.799 54.840 0.182 0.000 0.747 251 L CB -0.446 41.725 42.059 0.187 0.000 0.896 251 L HN 0.363 nan 8.230 nan 0.000 0.432 252 A N -0.054 122.807 122.820 0.069 0.000 1.933 252 A HA -0.189 4.131 4.320 0.000 0.000 0.218 252 A C 2.521 180.082 177.584 -0.039 0.000 1.175 252 A CA 1.763 53.807 52.037 0.012 0.000 0.628 252 A CB -0.696 18.303 19.000 -0.001 0.000 0.814 252 A HN 0.415 nan 8.150 nan 0.000 0.444 253 A N -0.493 122.319 122.820 -0.014 0.000 1.933 253 A HA -0.140 4.180 4.320 0.000 0.000 0.218 253 A C 2.255 179.772 177.584 -0.112 0.000 1.175 253 A CA 1.491 53.488 52.037 -0.067 0.000 0.628 253 A CB -0.421 18.587 19.000 0.014 0.000 0.814 253 A HN 0.539 nan 8.150 nan 0.000 0.444 254 R N -0.483 120.011 120.500 -0.009 0.000 2.075 254 R HA -0.088 4.252 4.340 0.000 0.000 0.232 254 R C 2.063 178.304 176.300 -0.099 0.000 1.126 254 R CA 1.357 57.453 56.100 -0.006 0.000 0.963 254 R CB -0.277 30.104 30.300 0.136 0.000 0.858 254 R HN 0.652 nan 8.270 nan 0.000 0.435 255 E N 0.056 120.214 120.200 -0.070 0.000 2.171 255 E HA -0.237 4.113 4.350 0.000 0.000 0.197 255 E C 2.055 178.469 176.600 -0.309 0.000 0.997 255 E CA 1.083 57.405 56.400 -0.131 0.000 0.810 255 E CB -0.008 29.654 29.700 -0.063 0.000 0.738 255 E HN 0.237 nan 8.360 nan 0.000 0.467 256 R N 0.165 120.407 120.500 -0.430 0.000 2.066 256 R HA -0.109 4.231 4.340 0.000 0.000 0.232 256 R C 2.439 177.998 176.300 -1.236 0.000 1.131 256 R CA 1.077 56.690 56.100 -0.812 0.000 0.955 256 R CB -0.167 29.598 30.300 -0.893 0.000 0.851 256 R HN 0.012 nan 8.270 nan 0.000 0.432 257 V N 0.209 119.569 119.914 -0.924 0.000 2.392 257 V HA -0.250 3.870 4.120 0.000 0.000 0.249 257 V C 2.262 178.067 176.094 -0.482 0.000 1.059 257 V CA 1.655 63.550 62.300 -0.675 0.000 1.051 257 V CB -0.444 31.177 31.823 -0.338 0.000 0.658 257 V HN 0.167 nan 8.190 nan 0.000 0.455 258 V N 0.987 120.653 119.914 -0.413 0.000 2.295 258 V HA -0.196 3.924 4.120 0.000 0.000 0.246 258 V C 2.673 178.563 176.094 -0.340 0.000 1.049 258 V CA 2.312 64.374 62.300 -0.396 0.000 1.024 258 V CB -1.366 30.134 31.823 -0.538 0.000 0.648 258 V HN 0.615 nan 8.190 nan 0.000 0.447 259 G N -1.067 107.536 108.800 -0.328 0.000 2.442 259 G HA2 -0.251 3.710 3.960 0.000 0.000 0.219 259 G HA3 -0.251 3.710 3.960 0.000 0.000 0.219 259 G C 1.242 176.111 174.900 -0.052 0.000 1.141 259 G CA 0.857 45.846 45.100 -0.184 0.000 0.763 259 G HN 0.487 nan 8.290 nan 0.000 0.554 260 W N 0.307 121.470 121.300 -0.229 0.000 2.329 260 W HA -0.009 4.651 4.660 -0.000 0.000 0.324 260 W C 2.388 178.728 176.519 -0.298 0.000 1.222 260 W CA 0.564 57.744 57.345 -0.275 0.000 1.270 260 W CB -1.707 27.540 29.460 -0.355 0.000 1.167 260 W HN 0.223 nan 8.180 nan 0.000 0.467 261 Y N 0.671 120.860 120.300 -0.184 0.000 2.040 261 Y HA -0.308 4.242 4.550 0.001 0.000 0.275 261 Y C 2.549 178.303 175.900 -0.244 0.000 1.171 261 Y CA 2.269 60.122 58.100 -0.412 0.000 1.123 261 Y CB -1.358 36.355 38.460 -1.246 0.000 0.963 261 Y HN -0.042 nan 8.280 nan 0.000 0.493 262 E N 0.289 120.458 120.200 -0.052 0.000 2.068 262 E HA -0.308 4.042 4.350 0.000 0.000 0.207 262 E C 2.099 178.737 176.600 0.063 0.000 1.032 262 E CA 2.167 58.605 56.400 0.063 0.000 0.839 262 E CB -0.450 29.268 29.700 0.031 0.000 0.758 262 E HN 0.689 nan 8.360 nan 0.000 0.457 263 Q N -0.410 119.414 119.800 0.040 0.000 2.541 263 Q HA -0.097 4.243 4.340 0.000 0.000 0.215 263 Q C 0.758 176.773 176.000 0.024 0.000 0.977 263 Q CA 1.109 56.934 55.803 0.038 0.000 0.934 263 Q CB 0.145 28.908 28.738 0.043 0.000 0.988 263 Q HN 0.149 nan 8.270 nan 0.000 0.521 264 K N -0.898 119.519 120.400 0.029 0.000 2.529 264 K HA 0.115 4.435 4.320 0.000 0.000 0.215 264 K C 1.208 177.838 176.600 0.049 0.000 1.286 264 K CA -0.241 56.056 56.287 0.016 0.000 0.997 264 K CB 0.280 32.768 32.500 -0.021 0.000 1.063 264 K HN -0.037 nan 8.250 nan 0.000 0.590 265 L N 2.481 123.756 121.223 0.086 0.000 2.043 265 L HA -0.155 4.186 4.340 0.000 0.000 0.212 265 L C 2.308 179.225 176.870 0.079 0.000 1.075 265 L CA 2.075 56.985 54.840 0.117 0.000 0.752 265 L CB -0.829 41.333 42.059 0.171 0.000 0.891 265 L HN 0.241 nan 8.230 nan 0.000 0.432 266 A N -0.634 122.225 122.820 0.065 0.000 1.929 266 A HA -0.385 3.935 4.320 0.000 0.000 0.221 266 A C 2.498 180.103 177.584 0.035 0.000 1.211 266 A CA 2.442 54.507 52.037 0.047 0.000 0.657 266 A CB -0.815 18.207 19.000 0.038 0.000 0.827 266 A HN 0.501 nan 8.150 nan 0.000 0.462 267 R N -0.582 119.934 120.500 0.027 0.000 2.134 267 R HA -0.199 4.141 4.340 0.000 0.000 0.248 267 R C 2.007 178.321 176.300 0.024 0.000 1.143 267 R CA 2.049 58.160 56.100 0.019 0.000 0.957 267 R CB -0.531 29.776 30.300 0.011 0.000 0.867 267 R HN 0.601 nan 8.270 nan 0.000 0.441 268 L N -0.368 120.876 121.223 0.035 0.000 2.261 268 L HA -0.137 4.203 4.340 0.000 0.000 0.216 268 L C 1.968 178.857 176.870 0.033 0.000 1.114 268 L CA 1.101 55.962 54.840 0.036 0.000 0.777 268 L CB -1.085 41.004 42.059 0.050 0.000 0.910 268 L HN 0.696 nan 8.230 nan 0.000 0.440 269 G N 1.722 110.542 108.800 0.034 0.000 2.793 269 G HA2 -0.499 3.462 3.960 0.000 0.000 0.334 269 G HA3 -0.499 3.462 3.960 0.000 0.000 0.334 269 G C 0.684 175.603 174.900 0.031 0.000 1.186 269 G CA 0.925 46.043 45.100 0.030 0.000 0.960 269 G HN 0.581 nan 8.290 nan 0.000 0.562 270 N N 0.936 119.651 118.700 0.025 0.000 2.159 270 N HA 0.128 4.869 4.740 0.000 0.000 0.217 270 N C 1.526 177.049 175.510 0.021 0.000 1.223 270 N CA 0.581 53.645 53.050 0.023 0.000 0.896 270 N CB -0.051 38.447 38.487 0.019 0.000 1.064 270 N HN 0.675 nan 8.380 nan 0.000 0.518 271 R N 0.315 120.828 120.500 0.022 0.000 2.339 271 R HA 0.108 4.448 4.340 0.000 0.000 0.199 271 R C 0.307 176.620 176.300 0.022 0.000 1.018 271 R CA 0.492 56.603 56.100 0.020 0.000 1.036 271 R CB -0.158 30.154 30.300 0.019 0.000 0.899 271 R HN 0.297 nan 8.270 nan 0.000 0.473 272 V N -4.816 115.113 119.914 0.026 0.000 3.242 272 V HA 0.464 4.585 4.120 0.000 0.000 0.298 272 V C -1.159 174.953 176.094 0.030 0.000 1.352 272 V CA -0.942 61.374 62.300 0.027 0.000 1.052 272 V CB 2.567 34.410 31.823 0.033 0.000 1.101 272 V HN -0.131 nan 8.190 nan 0.000 0.446 273 T N 2.607 117.177 114.554 0.026 0.000 2.847 273 T HA 0.534 4.885 4.350 0.000 0.000 0.291 273 T C -0.395 174.315 174.700 0.017 0.000 0.998 273 T CA -0.538 61.577 62.100 0.025 0.000 0.967 273 T CB 1.202 70.079 68.868 0.016 0.000 0.954 273 T HN 1.226 nan 8.240 nan 0.000 0.441 274 K N 3.821 124.239 120.400 0.030 0.000 2.319 274 K HA 0.335 4.656 4.320 0.000 0.000 0.265 274 K C -2.419 174.172 176.600 -0.015 0.000 1.000 274 K CA -1.139 55.148 56.287 0.000 0.000 0.943 274 K CB -0.123 32.432 32.500 0.091 0.000 0.950 274 K HN 0.154 nan 8.250 nan 0.000 0.485 275 P HA -0.053 nan 4.420 nan 0.000 0.267 275 P C -1.052 176.335 177.300 0.145 0.000 1.209 275 P CA 0.168 63.284 63.100 0.027 0.000 0.763 275 P CB 0.348 32.025 31.700 -0.038 0.000 0.816 276 H N 3.238 122.348 119.070 0.068 0.000 2.803 276 H HA 0.240 4.797 4.556 0.001 0.000 0.330 276 H C -0.736 174.687 175.328 0.159 0.000 1.057 276 H CA 0.040 56.132 56.048 0.074 0.000 1.458 276 H CB 0.329 30.088 29.762 -0.005 0.000 1.470 276 H HN 0.025 nan 8.280 nan 0.000 0.560 277 V N 5.466 125.078 119.914 -0.503 0.000 2.357 277 V HA 0.475 4.595 4.120 0.000 0.000 0.284 277 V C 0.272 176.070 176.094 -0.493 0.000 1.018 277 V CA -0.546 61.610 62.300 -0.240 0.000 0.841 277 V CB 0.876 32.731 31.823 0.052 0.000 0.991 277 V HN 1.078 nan 8.190 nan 0.000 0.437 278 A N 5.257 127.911 122.820 -0.278 0.000 2.425 278 A HA 0.596 4.916 4.320 0.000 0.000 0.249 278 A C 0.267 177.834 177.584 -0.029 0.000 1.084 278 A CA -0.218 51.763 52.037 -0.094 0.000 0.781 278 A CB 0.129 19.158 19.000 0.048 0.000 1.019 278 A HN 0.886 nan 8.150 nan 0.000 0.490 279 L N 2.538 123.760 121.223 -0.002 0.000 2.968 279 L HA 0.159 4.499 4.340 0.000 0.000 0.235 279 L C 1.352 178.195 176.870 -0.044 0.000 1.323 279 L CA 0.444 55.279 54.840 -0.008 0.000 1.159 279 L CB -0.611 41.450 42.059 0.005 0.000 1.523 279 L HN 0.884 nan 8.230 nan 0.000 0.468 280 T N -3.913 110.604 114.554 -0.062 0.000 3.040 280 T HA 0.570 4.920 4.350 0.000 0.000 0.250 280 T C 0.829 175.408 174.700 -0.202 0.000 1.058 280 T CA 0.249 62.226 62.100 -0.206 0.000 0.988 280 T CB 0.708 69.417 68.868 -0.266 0.000 0.993 280 T HN 0.434 nan 8.240 nan 0.000 0.519 281 G N 0.829 109.591 108.800 -0.064 0.000 2.333 281 G HA2 0.380 4.340 3.960 0.000 0.000 0.288 281 G HA3 0.380 4.340 3.960 0.000 0.000 0.288 281 G C -1.769 173.154 174.900 0.037 0.000 1.286 281 G CA -1.258 43.827 45.100 -0.024 0.000 0.865 281 G HN 0.367 nan 8.290 nan 0.000 0.506 282 R N 0.123 120.659 120.500 0.060 0.000 2.389 282 R HA 0.394 4.735 4.340 0.000 0.000 0.295 282 R C -0.765 175.622 176.300 0.146 0.000 1.075 282 R CA -0.514 55.654 56.100 0.113 0.000 1.005 282 R CB 0.319 30.686 30.300 0.112 0.000 0.987 282 R HN 0.603 nan 8.270 nan 0.000 0.452 283 H N 5.398 124.506 119.070 0.064 0.000 2.597 283 H HA 0.110 4.666 4.556 0.000 0.000 0.303 283 H C 0.640 176.009 175.328 0.068 0.000 1.057 283 H CA -0.671 55.355 56.048 -0.037 0.000 1.261 283 H CB 1.463 31.101 29.762 -0.207 0.000 1.397 283 H HN 0.498 nan 8.280 nan 0.000 0.461 284 V N 2.862 123.046 119.914 0.450 0.000 3.461 284 V HA 0.106 4.226 4.120 0.000 0.000 0.267 284 V C 0.555 176.963 176.094 0.525 0.000 1.186 284 V CA 0.205 62.765 62.300 0.433 0.000 1.154 284 V CB -1.393 30.640 31.823 0.351 0.000 0.802 284 V HN 0.673 nan 8.190 nan 0.000 0.474 285 F N -0.804 119.494 119.950 0.580 0.000 2.969 285 F HA -0.216 4.311 4.527 0.000 0.000 0.273 285 F C 1.084 177.100 175.800 0.360 0.000 0.986 285 F CA 0.836 59.026 58.000 0.317 0.000 0.926 285 F CB -2.114 36.909 39.000 0.038 0.000 0.887 285 F HN 0.571 nan 8.300 nan 0.000 0.816 286 W N 0.862 122.377 121.300 0.358 0.000 2.325 286 W HA -0.054 4.605 4.660 -0.000 0.000 0.299 286 W C 0.895 177.588 176.519 0.290 0.000 1.215 286 W CA 1.675 59.199 57.345 0.298 0.000 1.244 286 W CB 0.121 29.743 29.460 0.271 0.000 1.140 286 W HN 0.094 nan 8.180 nan 0.000 0.523 287 M N -0.597 119.035 119.600 0.054 0.000 2.550 287 M HA 0.149 4.629 4.480 0.000 0.000 0.292 287 M C -1.809 174.538 176.300 0.079 0.000 1.221 287 M CA -1.221 53.938 55.300 -0.235 0.000 0.873 287 M CB 1.228 33.475 32.600 -0.588 0.000 1.727 287 M HN -0.150 nan 8.290 nan 0.000 0.459 288 Y N 1.325 121.555 120.300 -0.117 0.000 2.385 288 Y HA 0.509 5.060 4.550 0.001 0.000 0.341 288 Y C -0.552 175.172 175.900 -0.292 0.000 0.965 288 Y CA 0.092 58.126 58.100 -0.109 0.000 1.180 288 Y CB 0.802 39.026 38.460 -0.392 0.000 1.139 288 Y HN 0.554 nan 8.280 nan 0.000 0.502 289 T N 6.641 120.916 114.554 -0.466 0.000 2.792 289 T HA 0.566 4.917 4.350 0.000 0.000 0.280 289 T C -0.661 173.849 174.700 -0.317 0.000 0.990 289 T CA -0.685 61.126 62.100 -0.482 0.000 0.960 289 T CB 0.800 69.206 68.868 -0.769 0.000 0.939 289 T HN 0.500 nan 8.240 nan 0.000 0.439 290 V N 1.331 121.115 119.914 -0.216 0.000 3.019 290 V HA 0.720 4.841 4.120 0.000 0.000 0.317 290 V C -0.498 175.602 176.094 0.010 0.000 1.094 290 V CA -1.477 60.772 62.300 -0.085 0.000 1.000 290 V CB 1.696 33.480 31.823 -0.065 0.000 1.060 290 V HN 0.764 nan 8.190 nan 0.000 0.443 291 R N 2.277 122.814 120.500 0.062 0.000 2.265 291 R HA 0.587 4.927 4.340 0.000 0.000 0.328 291 R C -0.860 175.459 176.300 0.032 0.000 0.969 291 R CA -0.664 55.480 56.100 0.074 0.000 0.832 291 R CB 1.547 31.906 30.300 0.097 0.000 1.139 291 R HN 0.680 nan 8.270 nan 0.000 0.457 292 L N 1.839 123.073 121.223 0.018 0.000 2.485 292 L HA 0.071 4.411 4.340 0.000 0.000 0.275 292 L C 1.364 178.245 176.870 0.018 0.000 1.207 292 L CA 0.046 54.894 54.840 0.013 0.000 0.855 292 L CB 0.169 42.233 42.059 0.007 0.000 1.114 292 L HN 0.739 nan 8.230 nan 0.000 0.485 293 G N 1.819 110.628 108.800 0.016 0.000 2.305 293 G HA2 0.013 3.973 3.960 0.000 0.000 0.243 293 G HA3 0.013 3.973 3.960 0.000 0.000 0.243 293 G C 0.790 175.699 174.900 0.015 0.000 1.288 293 G CA -0.383 44.726 45.100 0.016 0.000 0.901 293 G HN 0.919 nan 8.290 nan 0.000 0.516 294 E N 2.225 122.433 120.200 0.014 0.000 2.033 294 E HA -0.203 4.147 4.350 0.000 0.000 0.199 294 E C 2.637 179.245 176.600 0.013 0.000 1.011 294 E CA 1.198 57.606 56.400 0.014 0.000 0.815 294 E CB -0.323 29.384 29.700 0.012 0.000 0.755 294 E HN 0.566 nan 8.360 nan 0.000 0.451 295 G N 2.102 110.909 108.800 0.012 0.000 2.476 295 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 295 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 295 G C 0.633 175.540 174.900 0.011 0.000 1.164 295 G CA 0.444 45.551 45.100 0.011 0.000 0.768 295 G HN 0.054 nan 8.290 nan 0.000 0.560 296 L N 1.233 122.463 121.223 0.012 0.000 2.931 296 L HA -0.139 4.201 4.340 0.000 0.000 0.321 296 L C 2.140 179.016 176.870 0.011 0.000 1.210 296 L CA 0.824 55.670 54.840 0.011 0.000 0.856 296 L CB 0.299 42.365 42.059 0.012 0.000 1.164 296 L HN 0.290 nan 8.230 nan 0.000 0.527 297 S N 0.409 116.116 115.700 0.010 0.000 2.436 297 S HA -0.042 4.429 4.470 0.000 0.000 0.228 297 S C 1.006 175.612 174.600 0.011 0.000 1.014 297 S CA 0.703 58.909 58.200 0.010 0.000 0.950 297 S CB 0.036 63.242 63.200 0.009 0.000 0.784 297 S HN 0.781 nan 8.310 nan 0.000 0.504 298 T N 1.833 116.394 114.554 0.011 0.000 2.770 298 T HA 0.495 4.845 4.350 0.000 0.000 0.281 298 T C 0.078 174.785 174.700 0.012 0.000 0.981 298 T CA 0.163 62.270 62.100 0.011 0.000 0.955 298 T CB 0.999 69.874 68.868 0.010 0.000 1.060 298 T HN 0.608 nan 8.240 nan 0.000 0.531 299 T N 0.103 114.665 114.554 0.013 0.000 2.940 299 T HA 0.441 4.791 4.350 0.000 0.000 0.288 299 T C 1.171 175.877 174.700 0.011 0.000 1.033 299 T CA -0.992 61.117 62.100 0.014 0.000 1.033 299 T CB 1.563 70.442 68.868 0.019 0.000 1.079 299 T HN 0.492 nan 8.240 nan 0.000 0.496 300 R N 0.750 121.255 120.500 0.009 0.000 2.096 300 R HA -0.133 4.207 4.340 0.000 0.000 0.240 300 R C 0.961 177.261 176.300 -0.000 0.000 1.139 300 R CA 2.143 58.242 56.100 -0.002 0.000 0.952 300 R CB -1.060 29.234 30.300 -0.010 0.000 0.854 300 R HN 0.772 nan 8.270 nan 0.000 0.436 301 D N 0.038 120.445 120.400 0.012 0.000 2.269 301 D HA -0.125 4.516 4.640 0.000 0.000 0.208 301 D C 1.809 178.118 176.300 0.016 0.000 0.963 301 D CA 0.676 54.686 54.000 0.018 0.000 0.864 301 D CB -0.094 40.728 40.800 0.036 0.000 0.936 301 D HN 0.209 nan 8.370 nan 0.000 0.505 302 Q N 0.701 120.510 119.800 0.014 0.000 2.083 302 Q HA -0.051 4.290 4.340 0.000 0.000 0.198 302 Q C 2.017 178.023 176.000 0.010 0.000 0.969 302 Q CA 0.796 56.607 55.803 0.013 0.000 0.838 302 Q CB -0.366 28.380 28.738 0.013 0.000 0.900 302 Q HN 0.068 nan 8.270 nan 0.000 0.436 303 V N 0.623 120.541 119.914 0.007 0.000 2.392 303 V HA -0.278 3.842 4.120 0.000 0.000 0.249 303 V C 2.252 178.347 176.094 0.002 0.000 1.059 303 V CA 1.821 64.123 62.300 0.004 0.000 1.051 303 V CB -0.539 31.283 31.823 -0.002 0.000 0.658 303 V HN 0.380 nan 8.190 nan 0.000 0.455 304 I N -0.551 120.020 120.570 0.000 0.000 2.163 304 I HA -0.259 3.911 4.170 0.000 0.000 0.240 304 I C 2.568 178.691 176.117 0.010 0.000 1.081 304 I CA 1.662 62.963 61.300 0.001 0.000 1.353 304 I CB -0.425 37.575 38.000 0.001 0.000 1.054 304 I HN 0.265 nan 8.210 nan 0.000 0.407 305 K N 0.675 121.083 120.400 0.014 0.000 2.034 305 K HA -0.243 4.077 4.320 0.000 0.000 0.214 305 K C 1.767 178.375 176.600 0.014 0.000 1.051 305 K CA 2.079 58.376 56.287 0.016 0.000 0.931 305 K CB -0.271 32.239 32.500 0.017 0.000 0.715 305 K HN 0.323 nan 8.250 nan 0.000 0.446 306 D N 0.822 121.230 120.400 0.012 0.000 2.075 306 D HA -0.122 4.518 4.640 0.000 0.000 0.196 306 D C 2.055 178.362 176.300 0.012 0.000 0.985 306 D CA 0.875 54.882 54.000 0.011 0.000 0.834 306 D CB -0.449 40.357 40.800 0.010 0.000 0.987 306 D HN 0.067 nan 8.370 nan 0.000 0.452 307 L N 0.728 121.958 121.223 0.011 0.000 2.085 307 L HA -0.299 4.041 4.340 0.000 0.000 0.218 307 L C 2.197 179.077 176.870 0.015 0.000 1.080 307 L CA 1.651 56.499 54.840 0.013 0.000 0.776 307 L CB -0.371 41.695 42.059 0.010 0.000 0.891 307 L HN 0.060 nan 8.230 nan 0.000 0.437 308 D N -0.700 119.710 120.400 0.016 0.000 2.084 308 D HA -0.157 4.484 4.640 0.000 0.000 0.196 308 D C 2.140 178.451 176.300 0.017 0.000 0.985 308 D CA 1.375 55.387 54.000 0.019 0.000 0.826 308 D CB 0.025 40.838 40.800 0.021 0.000 0.978 308 D HN 0.269 nan 8.370 nan 0.000 0.456 309 A N 0.198 123.028 122.820 0.015 0.000 1.971 309 A HA -0.192 4.128 4.320 0.000 0.000 0.222 309 A C 2.202 179.793 177.584 0.012 0.000 1.182 309 A CA 1.299 53.344 52.037 0.013 0.000 0.649 309 A CB -1.086 17.921 19.000 0.012 0.000 0.818 309 A HN 0.425 nan 8.150 nan 0.000 0.458 310 L N -0.491 120.740 121.223 0.012 0.000 2.675 310 L HA 0.192 4.532 4.340 0.000 0.000 0.239 310 L C 1.364 178.241 176.870 0.012 0.000 1.151 310 L CA 0.718 55.564 54.840 0.010 0.000 0.905 310 L CB -0.470 41.595 42.059 0.010 0.000 1.057 310 L HN 0.615 nan 8.230 nan 0.000 0.435 311 G N 0.810 109.620 108.800 0.015 0.000 2.295 311 G HA2 -0.280 3.680 3.960 0.000 0.000 0.287 311 G HA3 -0.280 3.680 3.960 0.000 0.000 0.287 311 G C 0.076 174.990 174.900 0.023 0.000 1.055 311 G CA 0.249 45.361 45.100 0.019 0.000 0.922 311 G HN 0.335 nan 8.290 nan 0.000 0.503 312 I N 0.140 120.725 120.570 0.024 0.000 2.448 312 I HA 0.276 4.446 4.170 0.000 0.000 0.281 312 I C 0.313 176.449 176.117 0.030 0.000 1.027 312 I CA -0.729 60.589 61.300 0.030 0.000 1.111 312 I CB 1.689 39.706 38.000 0.027 0.000 1.236 312 I HN 0.240 nan 8.210 nan 0.000 0.452 313 E N 5.391 125.615 120.200 0.039 0.000 2.316 313 E HA 0.400 4.750 4.350 0.000 0.000 0.275 313 E C -0.618 175.996 176.600 0.023 0.000 1.029 313 E CA -0.029 56.392 56.400 0.036 0.000 0.871 313 E CB 1.024 30.753 29.700 0.049 0.000 1.022 313 E HN 0.742 nan 8.360 nan 0.000 0.418 314 S N 4.133 119.837 115.700 0.006 0.000 2.625 314 S HA 0.663 5.133 4.470 0.000 0.000 0.271 314 S C -0.835 173.742 174.600 -0.038 0.000 1.161 314 S CA -1.189 56.994 58.200 -0.028 0.000 0.820 314 S CB 1.802 64.980 63.200 -0.037 0.000 1.137 314 S HN 0.452 nan 8.310 nan 0.000 0.470 315 R N 0.448 120.896 120.500 -0.086 0.000 2.795 315 R HA 0.663 5.004 4.340 0.000 0.000 0.275 315 R C -3.120 173.097 176.300 -0.138 0.000 0.981 315 R CA -2.202 53.851 56.100 -0.079 0.000 0.917 315 R CB 2.019 32.279 30.300 -0.068 0.000 1.202 315 R HN 0.543 nan 8.270 nan 0.000 0.469 316 P HA 0.146 nan 4.420 nan 0.000 0.282 316 P C 0.044 177.182 177.300 -0.270 0.000 1.249 316 P CA -0.425 62.572 63.100 -0.172 0.000 0.806 316 P CB 0.877 32.485 31.700 -0.153 0.000 0.984 317 V N 3.368 123.108 119.914 -0.291 0.000 2.999 317 V HA -0.049 4.071 4.120 0.000 0.000 0.307 317 V C 0.809 176.747 176.094 -0.259 0.000 1.084 317 V CA 0.285 62.374 62.300 -0.352 0.000 1.155 317 V CB -0.894 30.782 31.823 -0.246 0.000 0.975 317 V HN 0.342 nan 8.190 nan 0.000 0.490 318 F N 3.487 123.457 119.950 0.034 0.000 2.642 318 F HA 0.040 4.567 4.527 0.000 0.000 0.371 318 F C 1.111 176.868 175.800 -0.072 0.000 1.120 318 F CA 0.297 58.302 58.000 0.009 0.000 1.331 318 F CB -0.385 38.664 39.000 0.083 0.000 1.044 318 F HN 0.459 nan 8.300 nan 0.000 0.594 319 H N 3.096 122.304 119.070 0.231 0.000 2.767 319 H HA 0.175 4.731 4.556 0.000 0.000 0.316 319 H C -2.045 173.332 175.328 0.083 0.000 1.059 319 H CA -1.645 54.464 56.048 0.102 0.000 1.461 319 H CB 0.615 30.406 29.762 0.049 0.000 1.475 319 H HN 0.218 nan 8.280 nan 0.000 0.531 320 P HA -0.053 nan 4.420 nan 0.000 0.269 320 P C 1.313 178.619 177.300 0.011 0.000 1.215 320 P CA -0.362 62.787 63.100 0.082 0.000 0.780 320 P CB 0.803 32.557 31.700 0.089 0.000 0.898 321 M N 1.813 121.444 119.600 0.051 0.000 2.089 321 M HA -0.208 4.272 4.480 0.000 0.000 0.257 321 M C 1.963 178.324 176.300 0.102 0.000 1.071 321 M CA 2.106 57.453 55.300 0.078 0.000 1.096 321 M CB -1.989 30.597 32.600 -0.024 0.000 1.330 321 M HN 0.590 nan 8.290 nan 0.000 0.403 322 H N 0.383 119.474 119.070 0.035 0.000 2.561 322 H HA 0.009 4.565 4.556 0.000 0.000 0.278 322 H C 1.639 176.986 175.328 0.033 0.000 1.014 322 H CA 1.274 57.335 56.048 0.023 0.000 1.211 322 H CB -0.869 28.886 29.762 -0.012 0.000 1.365 322 H HN 0.638 nan 8.280 nan 0.000 0.594 323 I N -2.945 117.419 120.570 -0.344 0.000 3.968 323 I HA 0.276 4.446 4.170 0.000 0.000 0.328 323 I C 0.377 176.432 176.117 -0.104 0.000 1.290 323 I CA -0.292 60.872 61.300 -0.227 0.000 1.163 323 I CB 0.220 38.061 38.000 -0.265 0.000 1.024 323 I HN -0.083 nan 8.210 nan 0.000 0.413 324 M N 1.276 120.837 119.600 -0.065 0.000 2.573 324 M HA 0.418 4.899 4.480 0.000 0.000 0.309 324 M C -1.621 174.650 176.300 -0.049 0.000 1.202 324 M CA -1.671 53.591 55.300 -0.063 0.000 0.975 324 M CB 1.004 33.571 32.600 -0.055 0.000 1.600 324 M HN -0.285 nan 8.290 nan 0.000 0.479 325 P HA -0.102 nan 4.420 nan 0.000 0.215 325 P C -1.571 175.662 177.300 -0.111 0.000 1.157 325 P CA 1.667 64.723 63.100 -0.074 0.000 0.874 325 P CB -1.224 30.428 31.700 -0.081 0.000 0.790 326 P HA -0.091 nan 4.420 nan 0.000 0.222 326 P C 0.467 177.428 177.300 -0.564 0.000 1.147 326 P CA 1.357 64.168 63.100 -0.482 0.000 0.790 326 P CB -0.271 30.976 31.700 -0.755 0.000 0.780 327 Y N -3.007 117.317 120.300 0.039 0.000 2.675 327 Y HA 0.478 5.028 4.550 0.000 0.000 0.248 327 Y C 1.906 177.743 175.900 -0.105 0.000 1.161 327 Y CA -0.626 57.428 58.100 -0.077 0.000 1.203 327 Y CB -0.744 37.647 38.460 -0.115 0.000 1.262 327 Y HN -0.170 nan 8.280 nan 0.000 0.544 328 A N 0.300 123.180 122.820 0.100 0.000 2.019 328 A HA -0.212 4.108 4.320 0.000 0.000 0.219 328 A C 1.905 179.539 177.584 0.084 0.000 1.164 328 A CA 2.001 54.089 52.037 0.085 0.000 0.644 328 A CB -0.900 18.137 19.000 0.062 0.000 0.805 328 A HN 0.658 nan 8.150 nan 0.000 0.449 329 H N -0.933 118.172 119.070 0.058 0.000 2.563 329 H HA 0.162 4.718 4.556 0.000 0.000 0.272 329 H C 1.103 176.468 175.328 0.062 0.000 1.005 329 H CA 0.834 56.910 56.048 0.047 0.000 1.171 329 H CB -0.443 29.336 29.762 0.027 0.000 1.351 329 H HN 0.473 nan 8.280 nan 0.000 0.602 330 L N 0.731 121.738 121.223 -0.360 0.000 2.640 330 L HA 0.385 4.725 4.340 0.000 0.000 0.230 330 L C 1.080 177.892 176.870 -0.097 0.000 1.123 330 L CA -0.227 54.461 54.840 -0.253 0.000 0.900 330 L CB 0.145 42.016 42.059 -0.312 0.000 1.146 330 L HN 0.153 nan 8.230 nan 0.000 0.484 331 A N 0.958 123.768 122.820 -0.017 0.000 2.531 331 A HA 0.364 4.685 4.320 0.000 0.000 0.236 331 A C 0.642 178.184 177.584 -0.070 0.000 1.062 331 A CA 0.528 52.564 52.037 -0.002 0.000 0.760 331 A CB -0.003 19.063 19.000 0.110 0.000 0.995 331 A HN 0.355 nan 8.150 nan 0.000 0.501 332 T N -1.540 112.924 114.554 -0.151 0.000 2.864 332 T HA 0.533 4.883 4.350 0.000 0.000 0.289 332 T C 0.116 174.748 174.700 -0.112 0.000 1.082 332 T CA 0.035 62.069 62.100 -0.111 0.000 1.009 332 T CB 1.489 70.288 68.868 -0.116 0.000 1.234 332 T HN 0.579 nan 8.240 nan 0.000 0.526 333 D N -1.090 119.269 120.400 -0.069 0.000 2.349 333 D HA 0.095 4.735 4.640 0.000 0.000 0.224 333 D C 0.315 176.579 176.300 -0.059 0.000 1.029 333 D CA 0.014 53.985 54.000 -0.048 0.000 0.879 333 D CB -0.039 40.746 40.800 -0.024 0.000 0.906 333 D HN 0.530 nan 8.370 nan 0.000 0.528 334 D N 0.174 120.520 120.400 -0.090 0.000 2.980 334 D HA 0.181 4.821 4.640 0.000 0.000 0.333 334 D C -0.225 176.013 176.300 -0.103 0.000 1.356 334 D CA -0.335 53.620 54.000 -0.076 0.000 0.847 334 D CB -0.243 40.518 40.800 -0.064 0.000 1.122 334 D HN 0.170 nan 8.370 nan 0.000 0.475 335 L N 0.740 121.880 121.223 -0.138 0.000 3.288 335 L HA 0.265 4.605 4.340 0.000 0.000 0.293 335 L C 1.825 178.686 176.870 -0.016 0.000 1.294 335 L CA -0.277 54.468 54.840 -0.157 0.000 1.006 335 L CB 0.602 42.352 42.059 -0.515 0.000 1.407 335 L HN -0.127 nan 8.230 nan 0.000 0.592 336 K N 0.268 120.670 120.400 0.003 0.000 2.097 336 K HA -0.067 4.253 4.320 0.000 0.000 0.206 336 K C 1.749 178.386 176.600 0.061 0.000 1.049 336 K CA 1.128 57.441 56.287 0.044 0.000 0.933 336 K CB 0.219 32.733 32.500 0.024 0.000 0.717 336 K HN 0.226 nan 8.250 nan 0.000 0.442 337 I N 1.596 122.194 120.570 0.046 0.000 2.252 337 I HA -0.166 4.004 4.170 0.000 0.000 0.245 337 I C 2.573 178.749 176.117 0.098 0.000 1.102 337 I CA 0.922 62.254 61.300 0.053 0.000 1.385 337 I CB -1.609 36.408 38.000 0.028 0.000 1.064 337 I HN 0.058 nan 8.210 nan 0.000 0.414 338 A N 0.839 123.730 122.820 0.118 0.000 1.892 338 A HA -0.237 4.083 4.320 0.000 0.000 0.218 338 A C 2.220 179.912 177.584 0.179 0.000 1.188 338 A CA 1.909 54.050 52.037 0.173 0.000 0.631 338 A CB -0.738 18.387 19.000 0.208 0.000 0.822 338 A HN 0.545 nan 8.150 nan 0.000 0.447 339 E N -0.198 120.115 120.200 0.187 0.000 2.110 339 E HA -0.122 4.228 4.350 0.000 0.000 0.193 339 E C 2.305 178.970 176.600 0.108 0.000 0.988 339 E CA 0.951 57.439 56.400 0.146 0.000 0.804 339 E CB -0.354 29.439 29.700 0.156 0.000 0.745 339 E HN 0.630 nan 8.360 nan 0.000 0.458 340 A N 1.244 124.124 122.820 0.100 0.000 1.902 340 A HA -0.179 4.142 4.320 0.000 0.000 0.217 340 A C 2.491 180.133 177.584 0.096 0.000 1.181 340 A CA 1.264 53.349 52.037 0.080 0.000 0.623 340 A CB -0.854 18.183 19.000 0.061 0.000 0.818 340 A HN 0.356 nan 8.150 nan 0.000 0.443 341 C N -0.995 118.387 119.300 0.136 0.000 2.446 341 C HA 0.041 4.501 4.460 0.000 0.000 0.277 341 C C 2.981 178.050 174.990 0.133 0.000 1.275 341 C CA 0.451 59.589 59.018 0.199 0.000 1.727 341 C CB -1.668 26.278 27.740 0.343 0.000 2.010 341 C HN 0.697 nan 8.230 nan 0.000 0.486 342 G N 0.242 109.107 108.800 0.108 0.000 2.462 342 G HA2 -0.143 3.817 3.960 0.000 0.000 0.220 342 G HA3 -0.143 3.817 3.960 0.000 0.000 0.220 342 G C 1.639 176.537 174.900 -0.003 0.000 1.121 342 G CA 1.296 46.416 45.100 0.034 0.000 0.758 342 G HN 0.420 nan 8.290 nan 0.000 0.559 343 V N 2.016 121.953 119.914 0.039 0.000 2.283 343 V HA -0.086 4.034 4.120 0.000 0.000 0.243 343 V C 2.416 178.520 176.094 0.017 0.000 1.039 343 V CA 2.341 64.660 62.300 0.032 0.000 1.016 343 V CB -0.174 31.676 31.823 0.046 0.000 0.650 343 V HN 0.662 nan 8.190 nan 0.000 0.449 344 D N -0.344 120.076 120.400 0.032 0.000 2.379 344 D HA 0.142 4.782 4.640 0.000 0.000 0.208 344 D C 1.037 177.348 176.300 0.018 0.000 1.065 344 D CA 0.420 54.436 54.000 0.026 0.000 0.848 344 D CB -0.295 40.529 40.800 0.039 0.000 0.949 344 D HN 0.314 nan 8.370 nan 0.000 0.509 345 G N 0.481 109.290 108.800 0.015 0.000 2.442 345 G HA2 0.450 4.410 3.960 0.000 0.000 0.249 345 G HA3 0.450 4.410 3.960 0.000 0.000 0.249 345 G C -0.987 173.830 174.900 -0.138 0.000 1.263 345 G CA -0.347 44.729 45.100 -0.039 0.000 0.846 345 G HN 0.230 nan 8.290 nan 0.000 0.555 346 L N 1.284 122.395 121.223 -0.186 0.000 2.476 346 L HA 0.393 4.733 4.340 0.000 0.000 0.269 346 L C -0.743 175.947 176.870 -0.300 0.000 0.965 346 L CA -0.837 53.879 54.840 -0.207 0.000 0.845 346 L CB 1.710 43.697 42.059 -0.120 0.000 1.259 346 L HN 0.609 nan 8.230 nan 0.000 0.403 347 N N 5.441 123.935 118.700 -0.343 0.000 2.434 347 N HA 0.598 5.339 4.740 0.000 0.000 0.272 347 N C -0.974 174.388 175.510 -0.245 0.000 1.040 347 N CA -0.537 52.277 53.050 -0.393 0.000 0.956 347 N CB 1.185 39.393 38.487 -0.464 0.000 1.108 347 N HN 0.470 nan 8.380 nan 0.000 0.481 348 L N 2.809 123.898 121.223 -0.223 0.000 2.379 348 L HA 0.469 4.810 4.340 0.000 0.000 0.269 348 L C -2.059 174.764 176.870 -0.079 0.000 1.084 348 L CA -2.211 52.538 54.840 -0.151 0.000 0.802 348 L CB 0.677 42.542 42.059 -0.323 0.000 1.175 348 L HN 0.238 nan 8.230 nan 0.000 0.448 349 P HA -0.016 nan 4.420 nan 0.000 0.260 349 P C -0.991 176.368 177.300 0.099 0.000 1.172 349 P CA 0.473 63.615 63.100 0.071 0.000 0.760 349 P CB 0.335 32.091 31.700 0.093 0.000 0.773 350 T N 3.075 117.653 114.554 0.040 0.000 3.078 350 T HA 0.490 4.840 4.350 0.000 0.000 0.328 350 T C -0.739 174.013 174.700 0.087 0.000 0.987 350 T CA -0.640 61.488 62.100 0.047 0.000 1.049 350 T CB 0.282 69.151 68.868 0.003 0.000 1.011 350 T HN 0.618 nan 8.240 nan 0.000 0.463 351 H N -0.352 118.739 119.070 0.035 0.000 3.003 351 H HA 0.743 5.299 4.556 0.000 0.000 0.327 351 H C 0.672 176.022 175.328 0.037 0.000 1.353 351 H CA -0.643 55.429 56.048 0.040 0.000 1.142 351 H CB 0.541 30.324 29.762 0.035 0.000 1.864 351 H HN 0.298 nan 8.280 nan 0.000 0.529 352 A N 0.891 123.856 122.820 0.242 0.000 2.067 352 A HA 0.134 4.454 4.320 0.000 0.000 0.219 352 A C 1.985 179.663 177.584 0.157 0.000 1.158 352 A CA 1.181 53.309 52.037 0.152 0.000 0.661 352 A CB -1.076 18.032 19.000 0.180 0.000 0.801 352 A HN 0.932 nan 8.150 nan 0.000 0.452 353 G N -0.755 108.242 108.800 0.328 0.000 3.181 353 G HA2 0.391 4.351 3.960 0.000 0.000 0.219 353 G HA3 0.391 4.351 3.960 0.000 0.000 0.219 353 G C 0.315 175.275 174.900 0.101 0.000 1.182 353 G CA -0.304 44.939 45.100 0.238 0.000 0.791 353 G HN 0.376 nan 8.290 nan 0.000 0.537 354 L N 1.027 122.189 121.223 -0.102 0.000 2.334 354 L HA 0.375 4.715 4.340 0.000 0.000 0.277 354 L C 0.322 177.263 176.870 0.119 0.000 1.075 354 L CA -0.474 54.296 54.840 -0.117 0.000 0.804 354 L CB 1.624 43.522 42.059 -0.268 0.000 1.174 354 L HN -0.104 nan 8.230 nan 0.000 0.438 355 T N 0.227 114.833 114.554 0.086 0.000 2.934 355 T HA 0.055 4.406 4.350 0.000 0.000 0.283 355 T C 1.006 175.577 174.700 -0.216 0.000 1.005 355 T CA -0.535 61.600 62.100 0.058 0.000 1.041 355 T CB 1.774 70.598 68.868 -0.072 0.000 1.042 355 T HN 0.711 nan 8.240 nan 0.000 0.505 356 E N 0.961 120.545 120.200 -1.025 0.000 2.265 356 E HA -0.163 4.187 4.350 0.000 0.000 0.196 356 E C 1.993 178.196 176.600 -0.662 0.000 0.996 356 E CA 1.069 56.571 56.400 -1.496 0.000 0.832 356 E CB -0.087 28.348 29.700 -2.107 0.000 0.756 356 E HN 0.694 nan 8.360 nan 0.000 0.491 357 A N 1.541 124.097 122.820 -0.439 0.000 1.841 357 A HA -0.210 4.110 4.320 0.000 0.000 0.214 357 A C 1.891 179.350 177.584 -0.208 0.000 1.195 357 A CA 1.636 53.514 52.037 -0.266 0.000 0.611 357 A CB -0.666 18.223 19.000 -0.185 0.000 0.835 357 A HN 0.276 nan 8.150 nan 0.000 0.443 358 D N 0.239 120.536 120.400 -0.173 0.000 2.204 358 D HA -0.211 4.429 4.640 0.000 0.000 0.189 358 D C 1.955 178.165 176.300 -0.150 0.000 1.006 358 D CA 1.792 55.719 54.000 -0.121 0.000 0.855 358 D CB -0.394 40.349 40.800 -0.094 0.000 0.946 358 D HN 0.317 nan 8.370 nan 0.000 0.448 359 I N 1.699 122.132 120.570 -0.228 0.000 2.068 359 I HA -0.267 3.903 4.170 0.000 0.000 0.238 359 I C 2.023 178.019 176.117 -0.202 0.000 1.046 359 I CA 1.401 62.511 61.300 -0.316 0.000 1.306 359 I CB -1.470 36.266 38.000 -0.441 0.000 1.023 359 I HN 0.046 nan 8.210 nan 0.000 0.399 360 D N 0.532 120.805 120.400 -0.211 0.000 2.204 360 D HA -0.281 4.359 4.640 0.000 0.000 0.189 360 D C 2.227 178.474 176.300 -0.089 0.000 1.006 360 D CA 2.155 56.067 54.000 -0.146 0.000 0.855 360 D CB -0.486 40.218 40.800 -0.161 0.000 0.946 360 D HN 0.416 nan 8.370 nan 0.000 0.448 361 R N 0.832 121.279 120.500 -0.088 0.000 2.159 361 R HA -0.098 4.242 4.340 0.000 0.000 0.237 361 R C 2.166 178.451 176.300 -0.024 0.000 1.131 361 R CA 0.910 56.979 56.100 -0.052 0.000 0.982 361 R CB -0.344 29.925 30.300 -0.051 0.000 0.868 361 R HN 0.039 nan 8.270 nan 0.000 0.453 362 V N 1.477 121.379 119.914 -0.020 0.000 2.261 362 V HA -0.245 3.876 4.120 0.000 0.000 0.246 362 V C 2.378 178.497 176.094 0.042 0.000 1.047 362 V CA 1.872 64.193 62.300 0.034 0.000 1.015 362 V CB -0.267 31.617 31.823 0.102 0.000 0.642 362 V HN 0.362 nan 8.190 nan 0.000 0.446 363 I N 0.289 120.876 120.570 0.029 0.000 2.361 363 I HA -0.237 3.933 4.170 0.000 0.000 0.251 363 I C 2.706 178.829 176.117 0.010 0.000 1.133 363 I CA 1.526 62.843 61.300 0.030 0.000 1.413 363 I CB -1.320 36.690 38.000 0.017 0.000 1.073 363 I HN 0.330 nan 8.210 nan 0.000 0.424 364 A N 1.748 124.563 122.820 -0.008 0.000 1.859 364 A HA -0.267 4.053 4.320 0.000 0.000 0.218 364 A C 2.666 180.251 177.584 0.001 0.000 1.209 364 A CA 2.754 54.785 52.037 -0.010 0.000 0.639 364 A CB -1.093 17.897 19.000 -0.017 0.000 0.835 364 A HN 0.441 nan 8.150 nan 0.000 0.450 365 A N -0.713 122.110 122.820 0.005 0.000 1.917 365 A HA -0.116 4.204 4.320 0.000 0.000 0.219 365 A C 2.201 179.795 177.584 0.016 0.000 1.182 365 A CA 1.684 53.727 52.037 0.010 0.000 0.633 365 A CB -0.674 18.333 19.000 0.012 0.000 0.819 365 A HN 0.515 nan 8.150 nan 0.000 0.448 366 L N -0.637 120.601 121.223 0.024 0.000 2.131 366 L HA -0.210 4.130 4.340 0.000 0.000 0.210 366 L C 2.348 179.231 176.870 0.023 0.000 1.092 366 L CA 2.065 56.922 54.840 0.028 0.000 0.759 366 L CB -0.550 41.537 42.059 0.046 0.000 0.903 366 L HN 0.727 nan 8.230 nan 0.000 0.435 367 D N -0.589 119.822 120.400 0.018 0.000 2.149 367 D HA -0.277 4.363 4.640 0.000 0.000 0.206 367 D C 2.115 178.420 176.300 0.010 0.000 0.967 367 D CA 0.646 54.654 54.000 0.014 0.000 0.848 367 D CB -0.089 40.716 40.800 0.009 0.000 0.998 367 D HN 0.203 nan 8.370 nan 0.000 0.474 368 Q N -0.186 119.618 119.800 0.007 0.000 2.541 368 Q HA -0.031 4.309 4.340 0.000 0.000 0.215 368 Q C 0.518 176.522 176.000 0.007 0.000 0.977 368 Q CA 0.746 56.553 55.803 0.006 0.000 0.934 368 Q CB 0.303 29.043 28.738 0.003 0.000 0.988 368 Q HN 0.352 nan 8.270 nan 0.000 0.521 369 V N -0.598 119.321 119.914 0.010 0.000 3.408 369 V HA 0.097 4.217 4.120 0.000 0.000 0.263 369 V C 0.002 176.102 176.094 0.010 0.000 1.503 369 V CA -0.288 62.018 62.300 0.010 0.000 1.046 369 V CB 0.722 32.550 31.823 0.010 0.000 0.851 369 V HN 0.143 nan 8.190 nan 0.000 0.435 370 L N 3.523 124.753 121.223 0.012 0.000 2.433 370 L HA 0.368 4.708 4.340 0.000 0.000 0.284 370 L C 0.019 176.896 176.870 0.011 0.000 1.120 370 L CA 0.442 55.290 54.840 0.012 0.000 0.879 370 L CB 0.315 42.383 42.059 0.015 0.000 1.232 370 L HN 0.261 nan 8.230 nan 0.000 0.454 371 V N 0.000 119.920 119.914 0.010 0.000 2.409 371 V HA 0.000 4.120 4.120 0.000 0.000 0.244 371 V CA 0.000 62.306 62.300 0.009 0.000 1.235 371 V CB 0.000 31.828 31.823 0.008 0.000 1.184 371 V HN 0.000 nan 8.190 nan 0.000 0.556