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 3bn1_1_A DATA FIRST_RESID 4 DATA SEQUENCE LPRISVAAPR LDGNERDYVL ECMDTTWISS VGRFIVEFEK AFADYCGVKH DATA SEQUENCE AIACNNGTTA LHLALVAMGI GPGDEVIVPS LTYIASANSV TYCGATPVLV DATA SEQUENCE DNDPRTFNLD AAKLEALITP RTKAIMPVHL YGQICDMDPI LEVARRHNLL DATA SEQUENCE VIEDAAEAVG ATYRGKKSGS LGDCATFSFF GNXIITTGEG GMITTNDDDL DATA SEQUENCE AAKMRLLRGQ GMDPNRRYWF PIVGFNYRMT NIQAAIGLAQ LERVDEHLAA DATA SEQUENCE RERVVGWYEQ KLARLGNRVT KPHVALTGRH VFWMYTVRLG EGLSTTRDQV DATA SEQUENCE IKDLDALGIE SRPVFHPMHI MPPYAHLATD DLKIAEACGV DGLNLPTHAG DATA SEQUENCE LTEADIDRVI AALDQVLV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.865 176.870 -0.008 0.000 1.165 4 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 4 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 5 P HA 0.310 nan 4.420 nan 0.000 0.272 5 P C -0.609 176.693 177.300 0.003 0.000 1.230 5 P CA -0.266 62.834 63.100 -0.001 0.000 0.788 5 P CB 1.018 32.719 31.700 0.002 0.000 0.949 6 R N 0.646 121.150 120.500 0.007 0.000 2.594 6 R HA 0.340 4.680 4.340 0.000 0.000 0.272 6 R C 0.062 176.378 176.300 0.026 0.000 1.074 6 R CA -0.363 55.745 56.100 0.013 0.000 1.105 6 R CB 0.193 30.500 30.300 0.012 0.000 1.008 6 R HN 0.485 nan 8.270 nan 0.000 0.472 7 I N 2.149 122.738 120.570 0.032 0.000 2.321 7 I HA 0.110 4.280 4.170 0.000 0.000 0.291 7 I C -0.146 176.017 176.117 0.077 0.000 0.998 7 I CA -0.075 61.261 61.300 0.061 0.000 1.227 7 I CB 1.769 39.789 38.000 0.034 0.000 1.368 7 I HN 0.605 nan 8.210 nan 0.000 0.466 8 S N 5.143 120.917 115.700 0.122 0.000 2.578 8 S HA 0.207 4.677 4.470 0.000 0.000 0.283 8 S C 1.278 175.971 174.600 0.155 0.000 1.195 8 S CA -0.986 57.265 58.200 0.085 0.000 1.050 8 S CB 1.830 65.032 63.200 0.004 0.000 1.012 8 S HN 0.543 nan 8.310 nan 0.000 0.511 9 V N -1.006 118.957 119.914 0.082 0.000 2.469 9 V HA 0.192 4.312 4.120 0.000 0.000 0.251 9 V C 0.819 177.016 176.094 0.172 0.000 1.064 9 V CA 1.471 63.817 62.300 0.077 0.000 1.066 9 V CB -1.723 30.074 31.823 -0.043 0.000 0.667 9 V HN 1.082 nan 8.190 nan 0.000 0.461 10 A N -1.230 121.647 122.820 0.095 0.000 2.567 10 A HA 0.991 5.311 4.320 0.000 0.000 0.289 10 A C -0.588 176.792 177.584 -0.340 0.000 1.177 10 A CA -0.359 51.681 52.037 0.006 0.000 0.694 10 A CB 1.342 20.371 19.000 0.049 0.000 1.292 10 A HN 1.982 nan 8.150 nan 0.000 0.425 11 A N -0.126 122.486 122.820 -0.346 0.000 2.538 11 A HA 0.600 4.920 4.320 0.000 0.000 0.306 11 A C -3.354 174.106 177.584 -0.207 0.000 0.999 11 A CA -0.758 51.068 52.037 -0.351 0.000 0.829 11 A CB -0.300 18.352 19.000 -0.580 0.000 1.143 11 A HN 0.616 nan 8.150 nan 0.000 0.378 12 P HA 0.419 nan 4.420 nan 0.000 0.267 12 P C -0.373 176.877 177.300 -0.084 0.000 1.205 12 P CA 0.089 63.124 63.100 -0.107 0.000 0.765 12 P CB 0.438 32.073 31.700 -0.109 0.000 0.828 13 R N 3.606 124.060 120.500 -0.076 0.000 2.278 13 R HA 0.319 4.660 4.340 0.000 0.000 0.322 13 R C -0.472 175.831 176.300 0.005 0.000 1.058 13 R CA -0.338 55.760 56.100 -0.004 0.000 0.991 13 R CB -0.215 30.131 30.300 0.078 0.000 1.140 13 R HN 0.478 nan 8.270 nan 0.000 0.518 14 L N 5.378 126.593 121.223 -0.013 0.000 2.512 14 L HA 0.241 4.581 4.340 0.000 0.000 0.247 14 L C 0.089 176.952 176.870 -0.012 0.000 1.204 14 L CA -0.309 54.515 54.840 -0.028 0.000 1.153 14 L CB 0.437 42.457 42.059 -0.063 0.000 1.415 14 L HN 0.632 nan 8.230 nan 0.000 0.406 15 D N -0.413 120.007 120.400 0.033 0.000 2.559 15 D HA 0.186 4.826 4.640 0.000 0.000 0.234 15 D C 0.646 176.923 176.300 -0.038 0.000 1.226 15 D CA -0.190 53.812 54.000 0.005 0.000 0.830 15 D CB 0.864 41.684 40.800 0.034 0.000 1.028 15 D HN 0.334 nan 8.370 nan 0.000 0.492 16 G N 0.037 108.794 108.800 -0.071 0.000 3.234 16 G HA2 0.124 4.084 3.960 0.000 0.000 0.159 16 G HA3 0.124 4.084 3.960 0.000 0.000 0.159 16 G C 0.448 175.226 174.900 -0.204 0.000 1.175 16 G CA -0.595 44.425 45.100 -0.132 0.000 0.900 16 G HN 0.035 nan 8.290 nan 0.000 0.621 17 N N 0.434 118.920 118.700 -0.356 0.000 2.362 17 N HA 0.080 4.820 4.740 0.000 0.000 0.204 17 N C 1.433 176.543 175.510 -0.668 0.000 1.166 17 N CA 0.117 52.816 53.050 -0.585 0.000 0.831 17 N CB 0.715 38.546 38.487 -1.093 0.000 1.008 17 N HN 0.471 nan 8.380 nan 0.000 0.472 18 E N 0.773 120.731 120.200 -0.403 0.000 2.038 18 E HA -0.135 4.215 4.350 0.000 0.000 0.195 18 E C 1.939 178.413 176.600 -0.211 0.000 1.000 18 E CA 1.013 57.230 56.400 -0.305 0.000 0.803 18 E CB 0.059 29.634 29.700 -0.208 0.000 0.750 18 E HN 0.247 nan 8.360 nan 0.000 0.448 19 R N 0.629 121.036 120.500 -0.155 0.000 2.082 19 R HA -0.215 4.125 4.340 0.000 0.000 0.234 19 R C 2.084 178.353 176.300 -0.053 0.000 1.136 19 R CA 2.097 58.145 56.100 -0.086 0.000 0.935 19 R CB -0.431 29.830 30.300 -0.065 0.000 0.842 19 R HN 0.207 nan 8.270 nan 0.000 0.430 20 D N -0.633 119.730 120.400 -0.061 0.000 2.126 20 D HA -0.245 4.395 4.640 0.000 0.000 0.190 20 D C 1.781 178.193 176.300 0.187 0.000 1.001 20 D CA 1.767 55.794 54.000 0.046 0.000 0.841 20 D CB -0.209 40.621 40.800 0.049 0.000 0.949 20 D HN 0.265 nan 8.370 nan 0.000 0.446 21 Y N 0.113 120.365 120.300 -0.081 0.000 2.181 21 Y HA -0.081 4.470 4.550 0.000 0.000 0.288 21 Y C 2.704 178.464 175.900 -0.233 0.000 1.146 21 Y CA 0.377 58.362 58.100 -0.192 0.000 1.164 21 Y CB -1.109 36.994 38.460 -0.595 0.000 0.982 21 Y HN -0.011 nan 8.280 nan 0.000 0.515 22 V N 0.113 119.993 119.914 -0.057 0.000 2.295 22 V HA -0.298 3.822 4.120 0.000 0.000 0.246 22 V C 2.562 178.687 176.094 0.052 0.000 1.049 22 V CA 1.514 63.789 62.300 -0.041 0.000 1.024 22 V CB -0.922 30.864 31.823 -0.062 0.000 0.648 22 V HN 0.334 nan 8.190 nan 0.000 0.447 23 L N -0.117 121.141 121.223 0.059 0.000 2.081 23 L HA -0.255 4.085 4.340 0.000 0.000 0.212 23 L C 2.635 179.578 176.870 0.121 0.000 1.080 23 L CA 2.071 56.956 54.840 0.075 0.000 0.754 23 L CB -0.507 41.589 42.059 0.061 0.000 0.893 23 L HN 0.504 nan 8.230 nan 0.000 0.433 24 E N -0.412 119.896 120.200 0.181 0.000 2.110 24 E HA -0.235 4.115 4.350 0.000 0.000 0.193 24 E C 2.310 179.066 176.600 0.259 0.000 0.988 24 E CA 1.657 58.194 56.400 0.229 0.000 0.804 24 E CB 0.033 29.924 29.700 0.318 0.000 0.745 24 E HN 0.578 nan 8.360 nan 0.000 0.458 25 C N 0.775 120.254 119.300 0.299 0.000 2.446 25 C HA -0.093 4.367 4.460 0.000 0.000 0.277 25 C C 2.639 177.744 174.990 0.192 0.000 1.275 25 C CA 0.392 59.596 59.018 0.310 0.000 1.727 25 C CB -0.690 27.217 27.740 0.278 0.000 2.010 25 C HN 0.537 nan 8.230 nan 0.000 0.486 26 M N 0.847 120.525 119.600 0.129 0.000 2.132 26 M HA -0.086 4.395 4.480 0.000 0.000 0.263 26 M C 1.638 177.977 176.300 0.065 0.000 1.065 26 M CA 1.615 56.962 55.300 0.077 0.000 1.122 26 M CB -1.477 31.157 32.600 0.056 0.000 1.365 26 M HN 0.340 nan 8.290 nan 0.000 0.411 27 D N 0.012 120.463 120.400 0.085 0.000 2.224 27 D HA -0.055 4.585 4.640 0.000 0.000 0.205 27 D C 1.839 178.179 176.300 0.067 0.000 0.965 27 D CA 1.620 55.660 54.000 0.067 0.000 0.852 27 D CB -0.064 40.781 40.800 0.075 0.000 0.947 27 D HN 0.453 nan 8.370 nan 0.000 0.494 28 T N -3.736 110.885 114.554 0.112 0.000 3.060 28 T HA 0.058 4.408 4.350 0.000 0.000 0.249 28 T C 1.082 175.753 174.700 -0.048 0.000 1.079 28 T CA 0.654 62.829 62.100 0.125 0.000 1.013 28 T CB 0.381 69.450 68.868 0.334 0.000 0.975 28 T HN -0.060 nan 8.240 nan 0.000 0.518 29 T N 0.292 114.803 114.554 -0.072 0.000 5.383 29 T HA -0.149 4.202 4.350 0.000 0.000 0.279 29 T C -0.647 173.803 174.700 -0.416 0.000 1.930 29 T CA 0.737 62.702 62.100 -0.226 0.000 3.248 29 T CB -2.192 66.513 68.868 -0.272 0.000 1.367 29 T HN 0.779 nan 8.240 nan 0.000 1.030 30 W N 2.028 123.362 121.300 0.056 0.000 1.978 30 W HA 0.542 5.202 4.660 0.000 0.000 0.373 30 W C 1.369 177.940 176.519 0.086 0.000 0.813 30 W CA -0.728 56.655 57.345 0.064 0.000 1.571 30 W CB -0.101 29.395 29.460 0.060 0.000 1.746 30 W HN 0.496 nan 8.180 nan 0.000 0.302 31 I N -1.806 118.879 120.570 0.192 0.000 4.082 31 I HA 0.324 4.494 4.170 0.000 0.000 0.337 31 I C 0.934 177.141 176.117 0.150 0.000 1.352 31 I CA -0.036 61.359 61.300 0.157 0.000 1.097 31 I CB 0.211 38.262 38.000 0.085 0.000 1.048 31 I HN 0.014 nan 8.210 nan 0.000 0.393 32 S N 1.052 116.861 115.700 0.181 0.000 2.590 32 S HA 0.346 4.816 4.470 0.000 0.000 0.282 32 S C 1.090 175.806 174.600 0.193 0.000 1.136 32 S CA 0.112 58.410 58.200 0.163 0.000 1.030 32 S CB 0.981 64.265 63.200 0.140 0.000 1.195 32 S HN 0.478 nan 8.310 nan 0.000 0.506 33 S N 0.845 116.647 115.700 0.170 0.000 2.859 33 S HA 0.346 4.816 4.470 0.000 0.000 0.245 33 S C -0.000 174.696 174.600 0.161 0.000 1.008 33 S CA -0.253 58.044 58.200 0.161 0.000 1.089 33 S CB -1.252 62.033 63.200 0.142 0.000 0.798 33 S HN 0.958 nan 8.310 nan 0.000 0.477 34 V N -3.488 116.548 119.914 0.203 0.000 2.888 34 V HA 1.006 5.127 4.120 0.000 0.000 0.309 34 V C -0.159 176.004 176.094 0.115 0.000 1.114 34 V CA 0.119 62.510 62.300 0.152 0.000 0.940 34 V CB 1.261 33.195 31.823 0.185 0.000 1.021 34 V HN 0.809 nan 8.190 nan 0.000 0.426 35 G N 3.769 112.510 108.800 -0.099 0.000 2.353 35 G HA2 0.228 4.188 3.960 0.000 0.000 0.308 35 G HA3 0.228 4.188 3.960 0.000 0.000 0.308 35 G C -0.056 174.696 174.900 -0.246 0.000 1.418 35 G CA 0.049 44.964 45.100 -0.309 0.000 0.966 35 G HN 1.526 nan 8.290 nan 0.000 0.638 36 R N -0.696 119.564 120.500 -0.401 0.000 2.094 36 R HA -0.095 4.245 4.340 0.000 0.000 0.239 36 R C 2.006 178.156 176.300 -0.251 0.000 1.137 36 R CA 2.761 58.623 56.100 -0.397 0.000 0.943 36 R CB -0.597 29.337 30.300 -0.610 0.000 0.850 36 R HN 0.419 nan 8.270 nan 0.000 0.433 37 F N 1.559 121.460 119.950 -0.083 0.000 2.126 37 F HA -0.123 4.404 4.527 0.000 0.000 0.299 37 F C 2.389 178.228 175.800 0.065 0.000 1.096 37 F CA 1.252 59.232 58.000 -0.033 0.000 1.255 37 F CB -0.484 38.492 39.000 -0.040 0.000 0.997 37 F HN -0.008 nan 8.300 nan 0.000 0.479 38 I N -0.809 119.902 120.570 0.236 0.000 2.118 38 I HA -0.307 3.863 4.170 0.000 0.000 0.241 38 I C 2.547 178.762 176.117 0.163 0.000 1.070 38 I CA 1.508 62.935 61.300 0.212 0.000 1.327 38 I CB -1.044 37.046 38.000 0.150 0.000 1.034 38 I HN 0.017 nan 8.210 nan 0.000 0.405 39 V N 0.941 120.902 119.914 0.079 0.000 2.358 39 V HA -0.251 3.869 4.120 0.000 0.000 0.246 39 V C 2.411 178.551 176.094 0.078 0.000 1.047 39 V CA 2.017 64.347 62.300 0.050 0.000 1.035 39 V CB -0.361 31.456 31.823 -0.010 0.000 0.658 39 V HN 0.422 nan 8.190 nan 0.000 0.452 40 E N -0.737 119.516 120.200 0.088 0.000 2.051 40 E HA -0.220 4.130 4.350 0.000 0.000 0.192 40 E C 2.095 178.835 176.600 0.234 0.000 0.991 40 E CA 1.577 58.047 56.400 0.117 0.000 0.799 40 E CB -0.282 29.466 29.700 0.080 0.000 0.748 40 E HN 0.640 nan 8.360 nan 0.000 0.449 41 F N 2.402 122.405 119.950 0.089 0.000 2.134 41 F HA -0.146 4.381 4.527 0.000 0.000 0.299 41 F C 1.859 177.728 175.800 0.115 0.000 1.097 41 F CA 1.501 59.552 58.000 0.084 0.000 1.264 41 F CB -0.283 38.742 39.000 0.042 0.000 1.001 41 F HN -0.049 nan 8.300 nan 0.000 0.479 42 E N -0.098 120.121 120.200 0.033 0.000 2.077 42 E HA -0.222 4.128 4.350 0.000 0.000 0.193 42 E C 2.306 178.935 176.600 0.048 0.000 0.989 42 E CA 1.103 57.474 56.400 -0.048 0.000 0.800 42 E CB -0.228 29.480 29.700 0.014 0.000 0.746 42 E HN 0.307 nan 8.360 nan 0.000 0.452 43 K N 0.677 121.123 120.400 0.077 0.000 1.991 43 K HA -0.169 4.152 4.320 0.000 0.000 0.212 43 K C 2.237 178.889 176.600 0.086 0.000 1.049 43 K CA 1.290 57.620 56.287 0.072 0.000 0.932 43 K CB -0.231 32.307 32.500 0.062 0.000 0.717 43 K HN 0.077 nan 8.250 nan 0.000 0.441 44 A N 0.429 123.324 122.820 0.125 0.000 1.978 44 A HA -0.193 4.127 4.320 0.000 0.000 0.220 44 A C 1.996 179.654 177.584 0.124 0.000 1.170 44 A CA 1.393 53.511 52.037 0.136 0.000 0.636 44 A CB -0.671 18.450 19.000 0.201 0.000 0.810 44 A HN 0.443 nan 8.150 nan 0.000 0.448 45 F N 0.405 120.337 119.950 -0.030 0.000 2.206 45 F HA 0.098 4.625 4.527 0.000 0.000 0.298 45 F C 2.526 178.318 175.800 -0.013 0.000 1.090 45 F CA 0.851 58.803 58.000 -0.079 0.000 1.323 45 F CB -0.293 38.491 39.000 -0.361 0.000 1.028 45 F HN 0.244 nan 8.300 nan 0.000 0.492 46 A N -0.001 122.875 122.820 0.093 0.000 1.902 46 A HA -0.188 4.132 4.320 0.000 0.000 0.217 46 A C 1.952 179.516 177.584 -0.033 0.000 1.181 46 A CA 2.031 54.093 52.037 0.043 0.000 0.623 46 A CB -0.901 18.133 19.000 0.056 0.000 0.818 46 A HN 0.399 nan 8.150 nan 0.000 0.443 47 D N -1.620 118.774 120.400 -0.011 0.000 2.117 47 D HA -0.148 4.492 4.640 0.000 0.000 0.198 47 D C 1.691 177.972 176.300 -0.031 0.000 0.982 47 D CA 1.498 55.490 54.000 -0.013 0.000 0.828 47 D CB -0.543 40.272 40.800 0.024 0.000 0.967 47 D HN 0.587 nan 8.370 nan 0.000 0.464 48 Y N 1.116 121.297 120.300 -0.199 0.000 2.224 48 Y HA -0.208 4.342 4.550 0.000 0.000 0.289 48 Y C 2.160 177.897 175.900 -0.271 0.000 1.146 48 Y CA 0.909 58.863 58.100 -0.243 0.000 1.182 48 Y CB -0.293 37.965 38.460 -0.335 0.000 0.983 48 Y HN -0.022 nan 8.280 nan 0.000 0.524 49 C N 0.110 119.192 119.300 -0.363 0.000 2.539 49 C HA 0.305 4.765 4.460 0.000 0.000 0.268 49 C C 1.788 176.679 174.990 -0.165 0.000 1.395 49 C CA 0.880 59.716 59.018 -0.304 0.000 1.757 49 C CB -1.300 26.320 27.740 -0.201 0.000 1.851 49 C HN 0.887 nan 8.230 nan 0.000 0.545 50 G N 1.092 109.810 108.800 -0.137 0.000 2.198 50 G HA2 -0.134 3.826 3.960 0.000 0.000 0.257 50 G HA3 -0.134 3.826 3.960 0.000 0.000 0.257 50 G C -0.056 174.814 174.900 -0.049 0.000 1.042 50 G CA 0.581 45.630 45.100 -0.085 0.000 0.791 50 G HN 1.036 nan 8.290 nan 0.000 0.502 51 V N -4.685 115.205 119.914 -0.039 0.000 3.155 51 V HA 0.791 4.911 4.120 0.000 0.000 0.313 51 V C 1.290 177.340 176.094 -0.074 0.000 1.162 51 V CA -0.274 62.011 62.300 -0.025 0.000 1.048 51 V CB 1.486 33.331 31.823 0.036 0.000 1.092 51 V HN 0.096 nan 8.190 nan 0.000 0.447 52 K N -0.627 119.678 120.400 -0.157 0.000 2.062 52 K HA 0.160 4.480 4.320 0.000 0.000 0.205 52 K C 0.266 176.583 176.600 -0.471 0.000 1.051 52 K CA 1.048 57.100 56.287 -0.391 0.000 0.941 52 K CB -0.165 31.969 32.500 -0.610 0.000 0.719 52 K HN 0.763 nan 8.250 nan 0.000 0.440 53 H N -0.848 118.255 119.070 0.054 0.000 2.679 53 H HA 0.609 5.165 4.556 0.000 0.000 0.367 53 H C -1.070 174.312 175.328 0.089 0.000 1.162 53 H CA -0.984 55.100 56.048 0.061 0.000 1.181 53 H CB 2.113 31.907 29.762 0.053 0.000 1.693 53 H HN 0.084 nan 8.280 nan 0.000 0.538 54 A N 2.455 125.403 122.820 0.213 0.000 2.408 54 A HA 0.538 4.858 4.320 0.000 0.000 0.295 54 A C -1.142 176.501 177.584 0.098 0.000 1.040 54 A CA -0.583 51.554 52.037 0.166 0.000 0.707 54 A CB 0.709 19.818 19.000 0.182 0.000 1.235 54 A HN 0.452 nan 8.150 nan 0.000 0.418 55 I N 2.374 122.993 120.570 0.080 0.000 2.359 55 I HA 0.498 4.668 4.170 0.000 0.000 0.284 55 I C 0.745 176.887 176.117 0.042 0.000 1.018 55 I CA -0.021 61.315 61.300 0.061 0.000 1.173 55 I CB 1.650 39.691 38.000 0.068 0.000 1.326 55 I HN 0.713 nan 8.210 nan 0.000 0.462 56 A N 5.469 128.312 122.820 0.039 0.000 2.450 56 A HA 0.570 4.891 4.320 0.000 0.000 0.255 56 A C -0.129 177.523 177.584 0.114 0.000 1.096 56 A CA -0.066 52.014 52.037 0.071 0.000 0.778 56 A CB 0.035 19.101 19.000 0.110 0.000 1.031 56 A HN 0.788 nan 8.150 nan 0.000 0.494 57 C N 0.633 120.005 119.300 0.119 0.000 2.973 57 C HA 0.391 4.851 4.460 0.000 0.000 0.329 57 C C 1.847 176.907 174.990 0.117 0.000 1.327 57 C CA -0.365 58.719 59.018 0.109 0.000 1.632 57 C CB 1.751 29.510 27.740 0.033 0.000 2.098 57 C HN 1.037 nan 8.230 nan 0.000 0.469 58 N N 0.687 119.446 118.700 0.099 0.000 2.494 58 N HA -0.058 4.682 4.740 0.000 0.000 0.182 58 N C -0.087 175.460 175.510 0.062 0.000 1.076 58 N CA 0.605 53.715 53.050 0.099 0.000 0.908 58 N CB -0.138 38.420 38.487 0.118 0.000 0.967 58 N HN 0.863 nan 8.380 nan 0.000 0.449 59 N N -2.795 115.897 118.700 -0.014 0.000 3.227 59 N HA 0.197 4.937 4.740 0.000 0.000 0.241 59 N C 0.231 175.669 175.510 -0.121 0.000 1.480 59 N CA -0.573 52.455 53.050 -0.036 0.000 0.886 59 N CB 0.649 39.126 38.487 -0.017 0.000 1.406 59 N HN -0.129 nan 8.380 nan 0.000 0.514 60 G N -1.369 107.344 108.800 -0.145 0.000 2.572 60 G HA2 -0.052 3.908 3.960 0.000 0.000 0.216 60 G HA3 -0.052 3.908 3.960 0.000 0.000 0.216 60 G C 0.589 175.392 174.900 -0.162 0.000 1.133 60 G CA 1.105 46.091 45.100 -0.191 0.000 0.791 60 G HN 0.581 nan 8.290 nan 0.000 0.538 61 T N 0.928 115.401 114.554 -0.135 0.000 2.896 61 T HA -0.087 4.263 4.350 0.000 0.000 0.263 61 T C 2.841 177.462 174.700 -0.132 0.000 1.050 61 T CA 1.813 63.857 62.100 -0.094 0.000 1.140 61 T CB -0.319 68.528 68.868 -0.035 0.000 0.877 61 T HN 0.514 nan 8.240 nan 0.000 0.457 62 T N 0.741 115.123 114.554 -0.287 0.000 2.951 62 T HA 0.181 4.531 4.350 0.000 0.000 0.268 62 T C 2.253 176.704 174.700 -0.416 0.000 1.073 62 T CA 0.867 62.585 62.100 -0.636 0.000 1.134 62 T CB -0.443 67.709 68.868 -1.193 0.000 0.884 62 T HN 0.279 nan 8.240 nan 0.000 0.479 63 A N 2.134 124.813 122.820 -0.235 0.000 1.851 63 A HA 0.064 4.384 4.320 0.000 0.000 0.216 63 A C 2.420 179.949 177.584 -0.092 0.000 1.195 63 A CA 1.592 53.553 52.037 -0.127 0.000 0.622 63 A CB -1.111 17.811 19.000 -0.129 0.000 0.831 63 A HN 0.514 nan 8.150 nan 0.000 0.444 64 L N -1.562 119.599 121.223 -0.104 0.000 1.989 64 L HA -0.270 4.070 4.340 0.000 0.000 0.211 64 L C 2.701 179.575 176.870 0.006 0.000 1.071 64 L CA 2.038 56.832 54.840 -0.077 0.000 0.749 64 L CB -0.794 41.198 42.059 -0.112 0.000 0.890 64 L HN 0.688 nan 8.230 nan 0.000 0.431 65 H N -0.284 118.738 119.070 -0.079 0.000 2.289 65 H HA -0.269 4.288 4.556 0.000 0.000 0.296 65 H C 2.312 177.636 175.328 -0.007 0.000 1.091 65 H CA 1.990 58.032 56.048 -0.010 0.000 1.274 65 H CB 0.129 29.916 29.762 0.040 0.000 1.364 65 H HN 0.181 nan 8.280 nan 0.000 0.490 66 L N 1.212 122.397 121.223 -0.063 0.000 1.989 66 L HA -0.157 4.184 4.340 0.000 0.000 0.211 66 L C 2.702 179.582 176.870 0.018 0.000 1.071 66 L CA 2.140 56.969 54.840 -0.019 0.000 0.749 66 L CB -1.103 41.028 42.059 0.121 0.000 0.890 66 L HN 0.384 nan 8.230 nan 0.000 0.431 67 A N -0.744 122.083 122.820 0.012 0.000 1.933 67 A HA -0.167 4.153 4.320 0.000 0.000 0.218 67 A C 2.277 179.871 177.584 0.017 0.000 1.175 67 A CA 1.983 54.028 52.037 0.014 0.000 0.628 67 A CB -0.891 18.104 19.000 -0.009 0.000 0.814 67 A HN 0.527 nan 8.150 nan 0.000 0.444 68 L N -0.701 120.536 121.223 0.023 0.000 2.017 68 L HA -0.159 4.181 4.340 0.000 0.000 0.208 68 L C 2.551 179.456 176.870 0.059 0.000 1.073 68 L CA 1.115 55.977 54.840 0.036 0.000 0.745 68 L CB -0.579 41.516 42.059 0.061 0.000 0.894 68 L HN 0.246 nan 8.230 nan 0.000 0.432 69 V N 0.119 120.076 119.914 0.072 0.000 2.295 69 V HA -0.315 3.805 4.120 0.000 0.000 0.246 69 V C 2.776 178.915 176.094 0.075 0.000 1.049 69 V CA 1.840 64.197 62.300 0.095 0.000 1.024 69 V CB -0.949 30.945 31.823 0.118 0.000 0.648 69 V HN 0.494 nan 8.190 nan 0.000 0.447 70 A N -0.358 122.499 122.820 0.062 0.000 1.908 70 A HA -0.240 4.080 4.320 0.000 0.000 0.218 70 A C 2.133 179.736 177.584 0.031 0.000 1.181 70 A CA 2.219 54.283 52.037 0.045 0.000 0.627 70 A CB -0.525 18.498 19.000 0.039 0.000 0.818 70 A HN 0.540 nan 8.150 nan 0.000 0.445 71 M N -1.105 118.512 119.600 0.028 0.000 2.659 71 M HA 0.130 4.610 4.480 0.000 0.000 0.243 71 M C 1.307 177.621 176.300 0.024 0.000 1.111 71 M CA 0.788 56.100 55.300 0.020 0.000 1.070 71 M CB -0.159 32.449 32.600 0.012 0.000 1.525 71 M HN 0.670 nan 8.290 nan 0.000 0.517 72 G N 1.414 110.234 108.800 0.035 0.000 2.136 72 G HA2 -0.192 3.768 3.960 0.000 0.000 0.242 72 G HA3 -0.192 3.768 3.960 0.000 0.000 0.242 72 G C 0.014 174.938 174.900 0.040 0.000 0.989 72 G CA -0.493 44.629 45.100 0.036 0.000 0.682 72 G HN 0.390 nan 8.290 nan 0.000 0.522 73 I N 1.063 121.660 120.570 0.045 0.000 2.556 73 I HA 0.557 4.727 4.170 0.000 0.000 0.284 73 I C 1.143 177.298 176.117 0.065 0.000 1.114 73 I CA 0.972 62.297 61.300 0.043 0.000 1.418 73 I CB 0.396 38.416 38.000 0.034 0.000 1.394 73 I HN 0.342 nan 8.210 nan 0.000 0.552 74 G N 7.099 115.931 108.800 0.053 0.000 2.706 74 G HA2 0.562 4.522 3.960 0.000 0.000 0.307 74 G HA3 0.562 4.522 3.960 0.000 0.000 0.307 74 G C -3.185 171.744 174.900 0.049 0.000 1.307 74 G CA -0.856 44.282 45.100 0.064 0.000 0.790 74 G HN 0.272 nan 8.290 nan 0.000 0.503 75 P HA 0.281 nan 4.420 nan 0.000 0.265 75 P C 0.958 178.275 177.300 0.028 0.000 1.193 75 P CA 1.892 65.015 63.100 0.039 0.000 0.765 75 P CB 1.002 32.724 31.700 0.037 0.000 0.823 76 G N 1.990 110.804 108.800 0.024 0.000 2.268 76 G HA2 -0.182 3.779 3.960 0.000 0.000 0.240 76 G HA3 -0.182 3.779 3.960 0.000 0.000 0.240 76 G C -0.022 174.886 174.900 0.012 0.000 1.010 76 G CA -0.226 44.885 45.100 0.017 0.000 0.618 76 G HN 0.508 nan 8.290 nan 0.000 0.516 77 D N 1.277 121.685 120.400 0.013 0.000 2.329 77 D HA 0.567 5.207 4.640 0.000 0.000 0.246 77 D C 0.433 176.730 176.300 -0.005 0.000 1.111 77 D CA 0.145 54.148 54.000 0.005 0.000 0.941 77 D CB 1.035 41.840 40.800 0.008 0.000 1.169 77 D HN 0.527 nan 8.370 nan 0.000 0.441 78 E N -0.084 120.106 120.200 -0.017 0.000 2.212 78 E HA 0.546 4.896 4.350 0.000 0.000 0.268 78 E C -1.059 175.513 176.600 -0.047 0.000 0.902 78 E CA -0.917 55.463 56.400 -0.033 0.000 0.779 78 E CB 2.365 32.043 29.700 -0.036 0.000 1.172 78 E HN 0.033 nan 8.360 nan 0.000 0.409 79 V N 3.648 123.522 119.914 -0.068 0.000 2.577 79 V HA 0.361 4.481 4.120 0.000 0.000 0.303 79 V C -0.301 175.728 176.094 -0.108 0.000 1.042 79 V CA -0.719 61.530 62.300 -0.084 0.000 0.872 79 V CB 1.585 33.352 31.823 -0.092 0.000 0.998 79 V HN 0.617 nan 8.190 nan 0.000 0.423 80 I N 4.805 125.311 120.570 -0.107 0.000 2.416 80 I HA 0.426 4.596 4.170 0.000 0.000 0.288 80 I C -0.488 175.546 176.117 -0.139 0.000 1.051 80 I CA -0.074 61.154 61.300 -0.119 0.000 1.375 80 I CB 1.282 39.218 38.000 -0.107 0.000 1.407 80 I HN 0.318 nan 8.210 nan 0.000 0.516 81 V N 7.993 127.810 119.914 -0.161 0.000 2.709 81 V HA 0.411 4.531 4.120 0.000 0.000 0.308 81 V C -2.338 173.654 176.094 -0.171 0.000 1.062 81 V CA -1.858 60.330 62.300 -0.187 0.000 0.901 81 V CB 2.013 33.692 31.823 -0.240 0.000 1.003 81 V HN 0.548 nan 8.190 nan 0.000 0.425 82 P HA 0.111 nan 4.420 nan 0.000 0.271 82 P C 0.755 177.985 177.300 -0.115 0.000 1.216 82 P CA 0.268 63.300 63.100 -0.114 0.000 0.776 82 P CB 1.177 32.823 31.700 -0.090 0.000 0.881 83 S N 2.354 118.013 115.700 -0.068 0.000 2.382 83 S HA -0.119 4.351 4.470 0.000 0.000 0.228 83 S C 0.981 175.597 174.600 0.027 0.000 1.027 83 S CA 0.528 58.725 58.200 -0.006 0.000 0.991 83 S CB -0.625 62.637 63.200 0.103 0.000 0.823 83 S HN 0.383 nan 8.310 nan 0.000 0.469 84 L N 2.368 123.621 121.223 0.051 0.000 2.385 84 L HA 0.456 4.796 4.340 0.000 0.000 0.285 84 L C -0.034 176.839 176.870 0.004 0.000 1.125 84 L CA 0.650 55.550 54.840 0.099 0.000 0.890 84 L CB 0.158 42.326 42.059 0.180 0.000 1.251 84 L HN 0.194 nan 8.230 nan 0.000 0.445 85 T N 2.542 117.021 114.554 -0.125 0.000 2.686 85 T HA 0.196 4.546 4.350 0.000 0.000 0.308 85 T C -1.618 172.589 174.700 -0.822 0.000 1.667 85 T CA -0.557 61.282 62.100 -0.435 0.000 0.987 85 T CB 0.202 68.869 68.868 -0.336 0.000 1.652 85 T HN 0.185 nan 8.240 nan 0.000 0.496 86 Y N 2.135 121.696 120.300 -1.232 0.000 2.346 86 Y HA 0.461 5.012 4.550 0.001 0.000 0.330 86 Y C 1.436 177.057 175.900 -0.466 0.000 1.178 86 Y CA -0.612 56.899 58.100 -0.982 0.000 1.331 86 Y CB 0.487 38.492 38.460 -0.759 0.000 1.253 86 Y HN 0.669 nan 8.280 nan 0.000 0.529 87 I N 4.451 124.360 120.570 -1.102 0.000 2.567 87 I HA -0.228 3.942 4.170 0.000 0.000 0.257 87 I C 1.966 177.729 176.117 -0.591 0.000 1.184 87 I CA 1.530 62.423 61.300 -0.678 0.000 1.451 87 I CB -0.166 37.538 38.000 -0.493 0.000 1.089 87 I HN 0.897 nan 8.210 nan 0.000 0.441 88 A N -0.272 122.114 122.820 -0.725 0.000 2.024 88 A HA -0.206 4.114 4.320 0.000 0.000 0.220 88 A C 2.365 179.755 177.584 -0.324 0.000 1.164 88 A CA 2.055 53.883 52.037 -0.350 0.000 0.643 88 A CB -0.661 18.307 19.000 -0.054 0.000 0.806 88 A HN 0.507 nan 8.150 nan 0.000 0.451 89 S N -0.094 115.406 115.700 -0.334 0.000 2.356 89 S HA -0.061 4.410 4.470 0.000 0.000 0.223 89 S C 2.268 176.653 174.600 -0.358 0.000 1.032 89 S CA 1.331 59.342 58.200 -0.315 0.000 1.005 89 S CB -0.409 62.600 63.200 -0.317 0.000 0.867 89 S HN 0.820 nan 8.310 nan 0.000 0.449 90 A N 2.271 124.831 122.820 -0.433 0.000 1.930 90 A HA -0.011 4.309 4.320 0.000 0.000 0.215 90 A C 1.893 179.201 177.584 -0.459 0.000 1.176 90 A CA 0.977 52.692 52.037 -0.537 0.000 0.632 90 A CB -0.551 17.882 19.000 -0.944 0.000 0.819 90 A HN 0.392 nan 8.150 nan 0.000 0.445 91 N N 1.044 119.491 118.700 -0.421 0.000 2.149 91 N HA -0.166 4.574 4.740 0.000 0.000 0.188 91 N C 2.072 176.911 175.510 -1.117 0.000 1.019 91 N CA 1.859 54.570 53.050 -0.565 0.000 0.857 91 N CB -0.542 37.627 38.487 -0.532 0.000 0.997 91 N HN 0.635 nan 8.380 nan 0.000 0.426 92 S N 0.102 115.297 115.700 -0.841 0.000 2.387 92 S HA -0.107 4.364 4.470 0.000 0.000 0.230 92 S C 2.101 176.478 174.600 -0.371 0.000 1.035 92 S CA 1.328 59.147 58.200 -0.635 0.000 1.014 92 S CB -0.721 62.321 63.200 -0.264 0.000 0.836 92 S HN 0.074 nan 8.310 nan 0.000 0.466 93 V N 1.727 121.459 119.914 -0.304 0.000 2.407 93 V HA -0.103 4.017 4.120 0.000 0.000 0.245 93 V C 2.890 178.914 176.094 -0.117 0.000 1.041 93 V CA 2.058 64.263 62.300 -0.158 0.000 1.040 93 V CB -1.494 30.229 31.823 -0.166 0.000 0.671 93 V HN 0.564 nan 8.190 nan 0.000 0.455 94 T N -0.362 114.084 114.554 -0.181 0.000 2.720 94 T HA -0.209 4.141 4.350 0.000 0.000 0.268 94 T C 1.793 176.496 174.700 0.006 0.000 1.037 94 T CA 1.899 63.965 62.100 -0.057 0.000 1.144 94 T CB -0.380 68.482 68.868 -0.010 0.000 0.864 94 T HN 0.468 nan 8.240 nan 0.000 0.444 95 Y N 0.534 120.761 120.300 -0.121 0.000 2.403 95 Y HA -0.044 4.506 4.550 -0.000 0.000 0.291 95 Y C 2.703 178.552 175.900 -0.085 0.000 1.143 95 Y CA -0.809 57.154 58.100 -0.228 0.000 1.257 95 Y CB -1.436 36.617 38.460 -0.679 0.000 0.984 95 Y HN 0.314 nan 8.280 nan 0.000 0.550 96 C N -0.902 118.484 119.300 0.144 0.000 2.500 96 C HA 0.324 4.784 4.460 0.000 0.000 0.273 96 C C 2.130 177.198 174.990 0.130 0.000 1.428 96 C CA 0.825 59.958 59.018 0.192 0.000 1.766 96 C CB -1.102 26.729 27.740 0.151 0.000 1.817 96 C HN 0.822 nan 8.230 nan 0.000 0.543 97 G N 0.203 109.060 108.800 0.095 0.000 2.136 97 G HA2 0.011 3.971 3.960 0.000 0.000 0.242 97 G HA3 0.011 3.971 3.960 0.000 0.000 0.242 97 G C 0.033 174.965 174.900 0.054 0.000 0.989 97 G CA 0.281 45.425 45.100 0.073 0.000 0.682 97 G HN 0.900 nan 8.290 nan 0.000 0.522 98 A N -0.709 122.137 122.820 0.044 0.000 2.256 98 A HA 0.891 5.211 4.320 0.000 0.000 0.318 98 A C 0.424 178.018 177.584 0.017 0.000 1.103 98 A CA 0.415 52.467 52.037 0.025 0.000 0.860 98 A CB 0.969 19.976 19.000 0.012 0.000 1.182 98 A HN 0.710 nan 8.150 nan 0.000 0.501 99 T N 2.864 117.422 114.554 0.007 0.000 2.743 99 T HA 0.519 4.869 4.350 0.000 0.000 0.292 99 T C -2.682 171.991 174.700 -0.045 0.000 0.972 99 T CA -0.780 61.325 62.100 0.007 0.000 0.967 99 T CB 1.032 69.910 68.868 0.017 0.000 0.926 99 T HN 0.369 nan 8.240 nan 0.000 0.459 100 P HA 0.319 nan 4.420 nan 0.000 0.276 100 P C -1.028 176.189 177.300 -0.138 0.000 1.230 100 P CA -0.441 62.559 63.100 -0.166 0.000 0.776 100 P CB 0.659 32.179 31.700 -0.301 0.000 0.888 101 V N 5.039 124.869 119.914 -0.139 0.000 2.380 101 V HA 0.239 4.359 4.120 0.000 0.000 0.286 101 V C 0.095 176.106 176.094 -0.137 0.000 1.015 101 V CA -0.524 61.704 62.300 -0.120 0.000 0.834 101 V CB 0.993 32.760 31.823 -0.094 0.000 1.009 101 V HN 0.397 nan 8.190 nan 0.000 0.428 102 L N 4.842 125.977 121.223 -0.147 0.000 2.397 102 L HA 0.617 4.958 4.340 0.000 0.000 0.271 102 L C -0.066 176.722 176.870 -0.136 0.000 1.148 102 L CA -0.221 54.526 54.840 -0.154 0.000 0.825 102 L CB 1.448 43.409 42.059 -0.162 0.000 1.117 102 L HN 0.433 nan 8.230 nan 0.000 0.456 103 V N 2.045 121.885 119.914 -0.123 0.000 2.876 103 V HA 0.394 4.514 4.120 0.000 0.000 0.312 103 V C -0.699 175.345 176.094 -0.083 0.000 1.085 103 V CA -0.588 61.651 62.300 -0.102 0.000 0.945 103 V CB 2.434 34.202 31.823 -0.091 0.000 1.017 103 V HN 0.744 nan 8.190 nan 0.000 0.428 104 D N 2.962 123.320 120.400 -0.069 0.000 2.383 104 D HA 0.326 4.966 4.640 0.000 0.000 0.248 104 D C -0.268 176.021 176.300 -0.018 0.000 1.170 104 D CA 0.032 54.008 54.000 -0.040 0.000 0.977 104 D CB 0.964 41.742 40.800 -0.037 0.000 1.120 104 D HN 0.839 nan 8.370 nan 0.000 0.481 105 N N 0.122 118.830 118.700 0.012 0.000 2.619 105 N HA 0.160 4.900 4.740 0.000 0.000 0.294 105 N C -0.691 174.825 175.510 0.010 0.000 1.279 105 N CA -0.645 52.419 53.050 0.024 0.000 0.867 105 N CB 1.111 39.645 38.487 0.079 0.000 1.329 105 N HN 0.357 nan 8.380 nan 0.000 0.557 106 D N -0.050 120.349 120.400 -0.001 0.000 2.350 106 D HA 0.106 4.746 4.640 0.000 0.000 0.249 106 D C -1.460 174.784 176.300 -0.093 0.000 1.119 106 D CA -1.583 52.393 54.000 -0.039 0.000 0.886 106 D CB 1.637 42.418 40.800 -0.033 0.000 1.195 106 D HN 0.290 nan 8.370 nan 0.000 0.437 107 P HA -0.038 nan 4.420 nan 0.000 0.226 107 P C 0.999 178.102 177.300 -0.328 0.000 1.153 107 P CA 0.701 63.705 63.100 -0.160 0.000 0.777 107 P CB 0.618 32.257 31.700 -0.102 0.000 0.794 108 R N -0.447 119.867 120.500 -0.309 0.000 2.121 108 R HA 0.062 4.402 4.340 0.000 0.000 0.206 108 R C 2.207 178.290 176.300 -0.361 0.000 1.094 108 R CA 1.682 57.589 56.100 -0.321 0.000 1.055 108 R CB -0.449 29.704 30.300 -0.245 0.000 0.964 108 R HN 0.213 nan 8.270 nan 0.000 0.473 109 T N -2.632 111.802 114.554 -0.199 0.000 3.060 109 T HA 0.097 4.447 4.350 0.000 0.000 0.249 109 T C 0.462 175.195 174.700 0.054 0.000 1.079 109 T CA -0.054 62.026 62.100 -0.033 0.000 1.013 109 T CB -0.026 68.889 68.868 0.078 0.000 0.975 109 T HN 0.226 nan 8.240 nan 0.000 0.518 110 F N 0.111 120.129 119.950 0.113 0.000 2.871 110 F HA -0.183 4.344 4.527 -0.000 0.000 0.326 110 F C 0.222 176.057 175.800 0.058 0.000 0.675 110 F CA 0.101 58.169 58.000 0.115 0.000 1.188 110 F CB -2.592 36.532 39.000 0.207 0.000 1.567 110 F HN 0.276 nan 8.300 nan 0.000 0.325 111 N N 0.898 119.681 118.700 0.139 0.000 2.472 111 N HA 0.488 5.228 4.740 0.000 0.000 0.289 111 N C -0.063 175.466 175.510 0.032 0.000 1.156 111 N CA -0.831 52.264 53.050 0.075 0.000 0.940 111 N CB 1.263 39.784 38.487 0.057 0.000 1.200 111 N HN 0.217 nan 8.380 nan 0.000 0.511 112 L N 1.026 122.249 121.223 -0.000 0.000 2.769 112 L HA -0.166 4.174 4.340 0.000 0.000 0.293 112 L C 0.119 176.979 176.870 -0.018 0.000 1.224 112 L CA 0.579 55.404 54.840 -0.025 0.000 0.906 112 L CB 0.188 42.215 42.059 -0.053 0.000 1.193 112 L HN 0.471 nan 8.230 nan 0.000 0.488 113 D N 4.452 124.840 120.400 -0.021 0.000 2.393 113 D HA 0.213 4.853 4.640 0.000 0.000 0.232 113 D C 0.894 177.179 176.300 -0.025 0.000 1.192 113 D CA 0.423 54.411 54.000 -0.019 0.000 0.882 113 D CB 1.667 42.455 40.800 -0.020 0.000 1.038 113 D HN 0.634 nan 8.370 nan 0.000 0.499 114 A N 3.902 126.711 122.820 -0.018 0.000 2.032 114 A HA -0.125 4.195 4.320 0.000 0.000 0.221 114 A C 2.035 179.609 177.584 -0.017 0.000 1.165 114 A CA 1.764 53.790 52.037 -0.019 0.000 0.645 114 A CB -0.366 18.628 19.000 -0.009 0.000 0.807 114 A HN 0.625 nan 8.150 nan 0.000 0.453 115 A N -0.814 121.998 122.820 -0.014 0.000 2.168 115 A HA -0.020 4.300 4.320 0.000 0.000 0.215 115 A C 1.870 179.441 177.584 -0.023 0.000 1.152 115 A CA 1.315 53.344 52.037 -0.014 0.000 0.716 115 A CB -0.198 18.796 19.000 -0.011 0.000 0.794 115 A HN 0.524 nan 8.150 nan 0.000 0.465 116 K N -1.039 119.342 120.400 -0.032 0.000 2.358 116 K HA 0.206 4.526 4.320 0.000 0.000 0.197 116 K C 1.043 177.610 176.600 -0.055 0.000 1.025 116 K CA -0.286 55.975 56.287 -0.042 0.000 1.104 116 K CB 0.135 32.608 32.500 -0.045 0.000 0.855 116 K HN 0.277 nan 8.250 nan 0.000 0.531 117 L N 2.159 123.349 121.223 -0.055 0.000 2.005 117 L HA -0.118 4.222 4.340 0.000 0.000 0.207 117 L C 2.164 178.976 176.870 -0.097 0.000 1.072 117 L CA 1.890 56.687 54.840 -0.073 0.000 0.744 117 L CB -0.449 41.572 42.059 -0.063 0.000 0.895 117 L HN 0.169 nan 8.230 nan 0.000 0.433 118 E N -0.974 119.174 120.200 -0.086 0.000 2.097 118 E HA -0.251 4.099 4.350 0.000 0.000 0.196 118 E C 1.979 178.498 176.600 -0.135 0.000 1.000 118 E CA 1.219 57.542 56.400 -0.128 0.000 0.804 118 E CB -0.142 29.526 29.700 -0.053 0.000 0.740 118 E HN 0.541 nan 8.360 nan 0.000 0.454 119 A N 0.054 122.824 122.820 -0.084 0.000 2.216 119 A HA -0.057 4.263 4.320 0.000 0.000 0.214 119 A C 1.805 179.340 177.584 -0.082 0.000 1.160 119 A CA 0.634 52.629 52.037 -0.070 0.000 0.725 119 A CB -0.164 18.806 19.000 -0.050 0.000 0.784 119 A HN 0.227 nan 8.150 nan 0.000 0.472 120 L N -0.569 120.593 121.223 -0.101 0.000 2.554 120 L HA 0.261 4.601 4.340 0.000 0.000 0.225 120 L C 0.085 176.888 176.870 -0.111 0.000 1.104 120 L CA -0.238 54.544 54.840 -0.097 0.000 0.866 120 L CB -0.034 41.967 42.059 -0.096 0.000 1.047 120 L HN 0.258 nan 8.230 nan 0.000 0.468 121 I N 0.692 121.167 120.570 -0.158 0.000 2.588 121 I HA 0.048 4.218 4.170 0.000 0.000 0.283 121 I C 0.738 176.782 176.117 -0.120 0.000 1.119 121 I CA 0.430 61.617 61.300 -0.188 0.000 1.419 121 I CB 0.846 38.611 38.000 -0.392 0.000 1.394 121 I HN 0.135 nan 8.210 nan 0.000 0.562 122 T N 2.189 116.695 114.554 -0.079 0.000 2.778 122 T HA 0.418 4.769 4.350 0.000 0.000 0.293 122 T C -2.312 172.376 174.700 -0.020 0.000 1.144 122 T CA -1.628 60.448 62.100 -0.041 0.000 1.010 122 T CB 1.680 70.528 68.868 -0.034 0.000 1.325 122 T HN 0.193 nan 8.240 nan 0.000 0.515 123 P HA 0.074 nan 4.420 nan 0.000 0.221 123 P C 1.216 178.518 177.300 0.002 0.000 1.145 123 P CA 0.844 63.947 63.100 0.005 0.000 0.795 123 P CB 0.075 31.778 31.700 0.005 0.000 0.775 124 R N -1.798 118.698 120.500 -0.006 0.000 2.246 124 R HA 0.098 4.438 4.340 0.000 0.000 0.199 124 R C 0.444 176.737 176.300 -0.012 0.000 0.984 124 R CA 0.373 56.469 56.100 -0.006 0.000 1.015 124 R CB -0.426 29.869 30.300 -0.008 0.000 0.930 124 R HN 0.120 nan 8.270 nan 0.000 0.475 125 T N 1.160 115.701 114.554 -0.022 0.000 2.902 125 T HA 0.029 4.379 4.350 0.000 0.000 0.301 125 T C 0.843 175.533 174.700 -0.015 0.000 1.012 125 T CA 0.350 62.432 62.100 -0.030 0.000 1.151 125 T CB 1.112 69.951 68.868 -0.049 0.000 0.946 125 T HN -0.101 nan 8.240 nan 0.000 0.542 126 K N 0.812 121.201 120.400 -0.018 0.000 2.436 126 K HA 0.566 4.886 4.320 0.000 0.000 0.198 126 K C 0.319 176.910 176.600 -0.015 0.000 1.174 126 K CA 0.100 56.382 56.287 -0.009 0.000 0.951 126 K CB 0.914 33.411 32.500 -0.005 0.000 1.040 126 K HN 0.749 nan 8.250 nan 0.000 0.536 127 A N 0.024 122.825 122.820 -0.031 0.000 2.610 127 A HA 0.718 5.038 4.320 0.000 0.000 0.291 127 A C -1.591 175.956 177.584 -0.062 0.000 1.086 127 A CA -0.664 51.348 52.037 -0.041 0.000 0.677 127 A CB 0.949 19.923 19.000 -0.044 0.000 1.278 127 A HN 0.013 nan 8.150 nan 0.000 0.414 128 I N 0.906 121.435 120.570 -0.069 0.000 2.498 128 I HA 0.485 4.655 4.170 0.000 0.000 0.290 128 I C -0.199 175.853 176.117 -0.109 0.000 1.032 128 I CA -0.159 61.088 61.300 -0.088 0.000 1.073 128 I CB 2.145 40.099 38.000 -0.078 0.000 1.251 128 I HN 0.723 nan 8.210 nan 0.000 0.426 129 M N 8.852 128.371 119.600 -0.135 0.000 2.268 129 M HA 0.426 4.906 4.480 0.000 0.000 0.340 129 M C -2.621 173.560 176.300 -0.198 0.000 1.099 129 M CA -1.708 53.489 55.300 -0.172 0.000 1.053 129 M CB 0.891 33.379 32.600 -0.187 0.000 1.284 129 M HN 0.177 nan 8.290 nan 0.000 0.410 130 P HA 0.148 nan 4.420 nan 0.000 0.271 130 P C -1.070 176.007 177.300 -0.373 0.000 1.216 130 P CA -0.195 62.772 63.100 -0.223 0.000 0.776 130 P CB 1.275 32.877 31.700 -0.164 0.000 0.881 131 V N 4.402 124.127 119.914 -0.316 0.000 2.448 131 V HA 0.180 4.300 4.120 0.000 0.000 0.295 131 V C 0.358 176.292 176.094 -0.267 0.000 1.025 131 V CA -0.636 61.439 62.300 -0.375 0.000 0.859 131 V CB 1.005 32.661 31.823 -0.277 0.000 0.988 131 V HN 0.536 nan 8.190 nan 0.000 0.431 132 H N 5.075 124.035 119.070 -0.184 0.000 2.982 132 H HA 0.365 4.922 4.556 0.000 0.000 0.261 132 H C -0.001 175.227 175.328 -0.168 0.000 1.603 132 H CA -0.307 55.644 56.048 -0.162 0.000 1.398 132 H CB 0.120 29.791 29.762 -0.152 0.000 1.693 132 H HN 0.441 nan 8.280 nan 0.000 0.535 133 L N 2.811 123.977 121.223 -0.096 0.000 2.453 133 L HA -0.097 4.243 4.340 0.000 0.000 0.272 133 L C 0.540 177.272 176.870 -0.231 0.000 1.182 133 L CA -0.005 54.653 54.840 -0.304 0.000 0.858 133 L CB 0.196 42.010 42.059 -0.408 0.000 1.120 133 L HN 0.615 nan 8.230 nan 0.000 0.474 134 Y N 1.243 121.731 120.300 0.314 0.000 4.916 134 Y HA -0.274 4.276 4.550 0.000 0.000 0.247 134 Y C 1.358 177.426 175.900 0.279 0.000 0.962 134 Y CA 1.065 59.367 58.100 0.337 0.000 1.933 134 Y CB -2.135 36.419 38.460 0.157 0.000 1.451 134 Y HN 0.882 nan 8.280 nan 0.000 0.539 135 G N -0.332 108.585 108.800 0.195 0.000 2.168 135 G HA2 -0.202 3.759 3.960 0.000 0.000 0.197 135 G HA3 -0.202 3.759 3.960 0.000 0.000 0.197 135 G C -0.136 174.599 174.900 -0.275 0.000 0.997 135 G CA 0.020 45.187 45.100 0.110 0.000 0.658 135 G HN 0.629 nan 8.290 nan 0.000 0.513 136 Q N 0.486 119.982 119.800 -0.506 0.000 2.322 136 Q HA 0.692 5.032 4.340 0.000 0.000 0.265 136 Q C 0.405 176.249 176.000 -0.260 0.000 0.985 136 Q CA -0.967 54.457 55.803 -0.632 0.000 0.849 136 Q CB 0.832 29.086 28.738 -0.806 0.000 1.274 136 Q HN 0.367 nan 8.270 nan 0.000 0.449 137 I N 3.260 123.664 120.570 -0.278 0.000 2.648 137 I HA -0.011 4.159 4.170 0.000 0.000 0.284 137 I C 0.338 176.337 176.117 -0.196 0.000 1.153 137 I CA -0.538 60.468 61.300 -0.489 0.000 1.426 137 I CB 0.448 38.126 38.000 -0.538 0.000 1.381 137 I HN 0.732 nan 8.210 nan 0.000 0.571 138 C N 4.256 123.528 119.300 -0.047 0.000 2.758 138 C HA -0.045 4.415 4.460 0.000 0.000 0.371 138 C C 1.083 175.988 174.990 -0.142 0.000 1.342 138 C CA -0.294 58.715 59.018 -0.015 0.000 2.257 138 C CB -0.273 27.487 27.740 0.033 0.000 2.621 138 C HN 0.651 nan 8.230 nan 0.000 0.730 139 D N 1.498 121.870 120.400 -0.047 0.000 2.489 139 D HA 0.066 4.706 4.640 0.000 0.000 0.237 139 D C 1.159 177.365 176.300 -0.157 0.000 1.212 139 D CA 0.069 54.068 54.000 -0.000 0.000 1.058 139 D CB 0.065 40.916 40.800 0.086 0.000 1.098 139 D HN 0.281 nan 8.370 nan 0.000 0.509 140 M N 1.148 120.392 119.600 -0.593 0.000 2.108 140 M HA -0.148 4.332 4.480 0.000 0.000 0.261 140 M C 1.221 177.417 176.300 -0.173 0.000 1.066 140 M CA 1.203 56.210 55.300 -0.489 0.000 1.107 140 M CB -0.538 31.606 32.600 -0.761 0.000 1.356 140 M HN 0.254 nan 8.290 nan 0.000 0.406 141 D N 0.184 120.591 120.400 0.011 0.000 2.092 141 D HA -0.104 4.536 4.640 0.000 0.000 0.193 141 D C -0.614 175.715 176.300 0.047 0.000 0.994 141 D CA 1.414 55.472 54.000 0.097 0.000 0.828 141 D CB -1.742 39.181 40.800 0.204 0.000 0.963 141 D HN 0.240 nan 8.370 nan 0.000 0.450 142 P HA -0.045 nan 4.420 nan 0.000 0.218 142 P C 1.767 179.073 177.300 0.009 0.000 1.149 142 P CA 0.822 63.940 63.100 0.030 0.000 0.817 142 P CB 0.018 31.736 31.700 0.031 0.000 0.785 143 I N -1.279 119.283 120.570 -0.014 0.000 2.286 143 I HA -0.171 3.999 4.170 0.000 0.000 0.245 143 I C 2.392 178.499 176.117 -0.016 0.000 1.104 143 I CA 1.097 62.381 61.300 -0.026 0.000 1.397 143 I CB -0.581 37.386 38.000 -0.056 0.000 1.072 143 I HN -0.134 nan 8.210 nan 0.000 0.417 144 L N 0.325 121.536 121.223 -0.019 0.000 2.093 144 L HA -0.187 4.153 4.340 0.000 0.000 0.208 144 L C 2.712 179.589 176.870 0.012 0.000 1.085 144 L CA 1.020 55.856 54.840 -0.006 0.000 0.755 144 L CB -0.607 41.448 42.059 -0.007 0.000 0.904 144 L HN 0.291 nan 8.230 nan 0.000 0.435 145 E N 0.570 120.781 120.200 0.018 0.000 2.038 145 E HA -0.196 4.154 4.350 0.000 0.000 0.195 145 E C 2.194 178.818 176.600 0.039 0.000 1.000 145 E CA 1.735 58.150 56.400 0.024 0.000 0.803 145 E CB -0.080 29.635 29.700 0.026 0.000 0.750 145 E HN 0.280 nan 8.360 nan 0.000 0.448 146 V N 1.533 121.479 119.914 0.054 0.000 2.295 146 V HA -0.264 3.856 4.120 0.000 0.000 0.246 146 V C 2.678 178.870 176.094 0.165 0.000 1.049 146 V CA 1.929 64.300 62.300 0.119 0.000 1.024 146 V CB -1.070 30.797 31.823 0.073 0.000 0.648 146 V HN 0.384 nan 8.190 nan 0.000 0.447 147 A N 0.220 123.087 122.820 0.080 0.000 1.908 147 A HA -0.258 4.062 4.320 0.000 0.000 0.218 147 A C 2.356 179.977 177.584 0.061 0.000 1.181 147 A CA 2.054 54.131 52.037 0.067 0.000 0.627 147 A CB -0.528 18.483 19.000 0.018 0.000 0.818 147 A HN 0.549 nan 8.150 nan 0.000 0.445 148 R N -1.272 119.247 120.500 0.032 0.000 2.120 148 R HA -0.083 4.257 4.340 0.000 0.000 0.234 148 R C 2.410 178.694 176.300 -0.026 0.000 1.123 148 R CA 1.452 57.556 56.100 0.006 0.000 0.975 148 R CB -0.255 30.046 30.300 0.001 0.000 0.866 148 R HN 0.467 nan 8.270 nan 0.000 0.446 149 R N -0.086 120.385 120.500 -0.049 0.000 2.115 149 R HA -0.065 4.275 4.340 0.000 0.000 0.230 149 R C 1.183 177.254 176.300 -0.382 0.000 1.111 149 R CA 1.144 57.129 56.100 -0.192 0.000 0.976 149 R CB 0.123 30.298 30.300 -0.208 0.000 0.870 149 R HN 0.357 nan 8.270 nan 0.000 0.445 150 H N -0.721 118.342 119.070 -0.010 0.000 2.542 150 H HA 0.167 4.723 4.556 0.000 0.000 0.283 150 H C -0.115 175.206 175.328 -0.011 0.000 1.059 150 H CA -0.192 55.849 56.048 -0.011 0.000 1.162 150 H CB 0.283 30.036 29.762 -0.015 0.000 1.539 150 H HN 0.200 nan 8.280 nan 0.000 0.543 151 N N 1.476 120.197 118.700 0.035 0.000 2.705 151 N HA -0.179 4.561 4.740 0.000 0.000 0.255 151 N C -0.703 174.831 175.510 0.040 0.000 1.008 151 N CA 0.408 53.473 53.050 0.026 0.000 0.742 151 N CB -1.041 37.454 38.487 0.013 0.000 0.906 151 N HN 0.379 nan 8.380 nan 0.000 0.541 152 L N 0.375 121.626 121.223 0.047 0.000 2.322 152 L HA 0.560 4.900 4.340 0.000 0.000 0.269 152 L C 0.926 177.802 176.870 0.010 0.000 1.012 152 L CA -0.897 53.959 54.840 0.027 0.000 0.815 152 L CB 1.217 43.291 42.059 0.024 0.000 1.295 152 L HN -0.053 nan 8.230 nan 0.000 0.438 153 L N 1.129 122.351 121.223 -0.001 0.000 2.421 153 L HA 0.521 4.861 4.340 0.000 0.000 0.263 153 L C -0.584 176.272 176.870 -0.024 0.000 1.122 153 L CA -0.661 54.174 54.840 -0.009 0.000 0.804 153 L CB 1.642 43.695 42.059 -0.010 0.000 1.150 153 L HN 0.238 nan 8.230 nan 0.000 0.457 154 V N 3.134 123.030 119.914 -0.029 0.000 2.588 154 V HA 0.465 4.585 4.120 0.000 0.000 0.304 154 V C -0.498 175.561 176.094 -0.059 0.000 1.042 154 V CA -0.498 61.773 62.300 -0.049 0.000 0.877 154 V CB 2.203 33.999 31.823 -0.045 0.000 0.996 154 V HN 0.544 nan 8.190 nan 0.000 0.425 155 I N 3.320 123.835 120.570 -0.091 0.000 2.447 155 I HA 0.548 4.718 4.170 0.000 0.000 0.287 155 I C -0.190 175.823 176.117 -0.173 0.000 1.023 155 I CA -0.354 60.881 61.300 -0.107 0.000 1.083 155 I CB 1.705 39.644 38.000 -0.101 0.000 1.245 155 I HN 0.709 nan 8.210 nan 0.000 0.434 156 E N 5.682 125.766 120.200 -0.194 0.000 2.259 156 E HA 0.085 4.435 4.350 0.000 0.000 0.281 156 E C -0.901 175.447 176.600 -0.420 0.000 1.037 156 E CA -0.361 55.834 56.400 -0.343 0.000 0.854 156 E CB 0.875 30.413 29.700 -0.270 0.000 1.051 156 E HN 0.387 nan 8.360 nan 0.000 0.409 157 D N 2.841 122.950 120.400 -0.486 0.000 2.453 157 D HA 0.132 4.773 4.640 0.000 0.000 0.223 157 D C -0.239 175.729 176.300 -0.554 0.000 1.183 157 D CA -0.234 53.499 54.000 -0.445 0.000 0.933 157 D CB 0.577 41.156 40.800 -0.368 0.000 1.038 157 D HN 0.489 nan 8.370 nan 0.000 0.513 158 A N 3.272 125.720 122.820 -0.621 0.000 2.462 158 A HA 0.434 4.754 4.320 0.000 0.000 0.261 158 A C 1.891 179.198 177.584 -0.460 0.000 1.323 158 A CA 0.395 52.086 52.037 -0.577 0.000 0.913 158 A CB -0.081 18.386 19.000 -0.889 0.000 1.028 158 A HN 0.553 nan 8.150 nan 0.000 0.511 159 A N 0.702 123.287 122.820 -0.391 0.000 1.997 159 A HA -0.211 4.109 4.320 0.000 0.000 0.221 159 A C 1.562 178.977 177.584 -0.281 0.000 1.172 159 A CA 1.891 53.748 52.037 -0.300 0.000 0.645 159 A CB -0.252 18.546 19.000 -0.336 0.000 0.813 159 A HN 0.628 nan 8.150 nan 0.000 0.454 160 E N -1.701 118.339 120.200 -0.267 0.000 2.501 160 E HA 0.425 4.775 4.350 0.000 0.000 0.200 160 E C 0.368 176.985 176.600 0.029 0.000 1.016 160 E CA 0.359 56.571 56.400 -0.314 0.000 0.921 160 E CB 0.508 30.061 29.700 -0.244 0.000 1.034 160 E HN 0.496 nan 8.360 nan 0.000 0.468 161 A N 1.227 124.121 122.820 0.123 0.000 2.674 161 A HA 0.192 4.512 4.320 0.000 0.000 0.286 161 A C 0.107 177.925 177.584 0.390 0.000 0.980 161 A CA -0.387 51.785 52.037 0.226 0.000 1.028 161 A CB 0.420 19.514 19.000 0.156 0.000 1.199 161 A HN 0.127 nan 8.150 nan 0.000 0.499 162 V N 0.742 120.953 119.914 0.495 0.000 2.599 162 V HA 0.420 4.540 4.120 0.000 0.000 0.300 162 V C 1.326 177.679 176.094 0.432 0.000 1.034 162 V CA 2.176 64.811 62.300 0.559 0.000 1.115 162 V CB 0.409 32.535 31.823 0.505 0.000 0.934 162 V HN 1.794 nan 8.190 nan 0.000 0.485 163 G N 4.094 113.149 108.800 0.426 0.000 2.241 163 G HA2 -0.125 3.835 3.960 0.000 0.000 0.244 163 G HA3 -0.125 3.835 3.960 0.000 0.000 0.244 163 G C 0.562 175.574 174.900 0.187 0.000 0.998 163 G CA 0.138 45.450 45.100 0.353 0.000 0.621 163 G HN 1.997 nan 8.290 nan 0.000 0.519 164 A N 0.240 123.169 122.820 0.180 0.000 2.366 164 A HA 0.769 5.089 4.320 0.000 0.000 0.249 164 A C 0.796 178.408 177.584 0.048 0.000 1.084 164 A CA 1.470 53.571 52.037 0.106 0.000 0.794 164 A CB 0.386 19.419 19.000 0.055 0.000 1.034 164 A HN 1.897 nan 8.150 nan 0.000 0.491 165 T N -2.062 112.514 114.554 0.037 0.000 2.883 165 T HA 0.610 4.960 4.350 0.000 0.000 0.296 165 T C -1.163 173.582 174.700 0.075 0.000 1.117 165 T CA -0.457 61.660 62.100 0.029 0.000 1.006 165 T CB 1.396 70.264 68.868 -0.000 0.000 1.191 165 T HN 1.059 nan 8.240 nan 0.000 0.508 166 Y N 0.816 121.074 120.300 -0.070 0.000 2.330 166 Y HA 0.467 5.018 4.550 0.001 0.000 0.324 166 Y C 0.276 176.148 175.900 -0.045 0.000 1.093 166 Y CA -0.804 57.255 58.100 -0.068 0.000 1.103 166 Y CB 1.371 39.770 38.460 -0.101 0.000 1.183 166 Y HN 0.938 nan 8.280 nan 0.000 0.433 167 R N 4.422 124.644 120.500 -0.463 0.000 3.266 167 R HA -0.242 4.099 4.340 0.000 0.000 0.245 167 R C 0.995 177.234 176.300 -0.101 0.000 0.941 167 R CA 1.354 57.266 56.100 -0.313 0.000 0.638 167 R CB -1.714 28.321 30.300 -0.442 0.000 1.019 167 R HN 1.467 nan 8.270 nan 0.000 0.462 168 G N -0.838 107.921 108.800 -0.069 0.000 2.157 168 G HA2 -0.335 3.625 3.960 0.000 0.000 0.248 168 G HA3 -0.335 3.625 3.960 0.000 0.000 0.248 168 G C -0.032 174.857 174.900 -0.017 0.000 0.979 168 G CA 0.611 45.689 45.100 -0.037 0.000 0.650 168 G HN 0.395 nan 8.290 nan 0.000 0.529 169 K N 0.151 120.559 120.400 0.013 0.000 2.318 169 K HA 0.527 4.847 4.320 0.000 0.000 0.249 169 K C -0.013 176.592 176.600 0.010 0.000 0.942 169 K CA -1.004 55.294 56.287 0.018 0.000 0.808 169 K CB 1.694 34.232 32.500 0.063 0.000 1.189 169 K HN -0.058 nan 8.250 nan 0.000 0.428 170 K N 1.251 121.630 120.400 -0.034 0.000 2.154 170 K HA 0.144 4.464 4.320 0.000 0.000 0.264 170 K C 0.111 176.731 176.600 0.033 0.000 1.008 170 K CA -0.068 56.189 56.287 -0.050 0.000 0.937 170 K CB 1.230 33.627 32.500 -0.171 0.000 1.002 170 K HN 0.838 nan 8.250 nan 0.000 0.469 171 S N -0.212 115.536 115.700 0.080 0.000 2.558 171 S HA 0.212 4.682 4.470 0.000 0.000 0.287 171 S C 1.173 175.970 174.600 0.327 0.000 1.321 171 S CA 0.248 58.540 58.200 0.154 0.000 1.048 171 S CB 0.568 63.919 63.200 0.251 0.000 0.844 171 S HN 0.885 nan 8.310 nan 0.000 0.512 172 G N 1.286 110.249 108.800 0.273 0.000 2.234 172 G HA2 -0.321 3.639 3.960 0.000 0.000 0.235 172 G HA3 -0.321 3.639 3.960 0.000 0.000 0.235 172 G C 0.797 175.818 174.900 0.202 0.000 0.997 172 G CA 0.639 45.949 45.100 0.350 0.000 0.623 172 G HN 1.779 nan 8.290 nan 0.000 0.514 173 S N -0.177 115.598 115.700 0.126 0.000 2.540 173 S HA 0.492 4.962 4.470 0.000 0.000 0.218 173 S C 2.015 176.647 174.600 0.054 0.000 0.977 173 S CA 0.735 58.980 58.200 0.075 0.000 0.918 173 S CB 0.163 63.386 63.200 0.038 0.000 0.806 173 S HN 0.396 nan 8.310 nan 0.000 0.496 174 L N 1.277 122.529 121.223 0.049 0.000 2.168 174 L HA 0.355 4.695 4.340 0.000 0.000 0.203 174 L C 1.952 178.826 176.870 0.007 0.000 1.078 174 L CA 0.858 55.709 54.840 0.018 0.000 0.780 174 L CB -0.878 41.169 42.059 -0.021 0.000 0.939 174 L HN 0.452 nan 8.230 nan 0.000 0.451 175 G N -1.267 107.537 108.800 0.006 0.000 2.574 175 G HA2 0.049 4.009 3.960 0.000 0.000 0.248 175 G HA3 0.049 4.009 3.960 0.000 0.000 0.248 175 G C 0.139 175.044 174.900 0.008 0.000 1.422 175 G CA -0.196 44.899 45.100 -0.009 0.000 1.051 175 G HN -0.001 nan 8.290 nan 0.000 0.560 176 D N -1.197 119.204 120.400 0.002 0.000 2.178 176 D HA -0.017 4.624 4.640 0.000 0.000 0.202 176 D C 1.134 177.451 176.300 0.028 0.000 0.974 176 D CA 1.594 55.603 54.000 0.015 0.000 0.841 176 D CB -0.006 40.798 40.800 0.006 0.000 0.953 176 D HN 0.447 nan 8.370 nan 0.000 0.478 177 C N -1.884 117.424 119.300 0.014 0.000 3.314 177 C HA 0.884 5.344 4.460 0.000 0.000 0.344 177 C C -1.167 173.822 174.990 -0.002 0.000 1.461 177 C CA -0.942 58.095 59.018 0.032 0.000 1.249 177 C CB 1.561 29.319 27.740 0.030 0.000 1.632 177 C HN 0.231 nan 8.230 nan 0.000 0.452 178 A N 0.138 122.963 122.820 0.009 0.000 2.610 178 A HA 0.999 5.319 4.320 0.000 0.000 0.291 178 A C -0.511 177.006 177.584 -0.110 0.000 1.086 178 A CA 0.286 52.264 52.037 -0.099 0.000 0.677 178 A CB 1.156 20.098 19.000 -0.097 0.000 1.278 178 A HN 2.408 nan 8.150 nan 0.000 0.414 179 T N -1.604 112.762 114.554 -0.312 0.000 2.906 179 T HA 0.856 5.207 4.350 0.000 0.000 0.295 179 T C -0.935 173.420 174.700 -0.575 0.000 1.061 179 T CA -0.507 61.434 62.100 -0.263 0.000 1.000 179 T CB 1.106 69.854 68.868 -0.200 0.000 1.103 179 T HN 0.614 nan 8.240 nan 0.000 0.486 180 F N 0.189 119.990 119.950 -0.248 0.000 2.603 180 F HA 0.748 5.275 4.527 0.001 0.000 0.317 180 F C 0.348 175.763 175.800 -0.642 0.000 1.066 180 F CA -0.945 56.832 58.000 -0.371 0.000 0.941 180 F CB 2.559 41.349 39.000 -0.350 0.000 1.291 180 F HN 0.735 nan 8.300 nan 0.000 0.472 181 S N 0.778 116.232 115.700 -0.411 0.000 2.500 181 S HA 0.638 5.108 4.470 0.000 0.000 0.301 181 S C -0.959 173.386 174.600 -0.424 0.000 1.092 181 S CA -0.400 57.531 58.200 -0.449 0.000 1.030 181 S CB 0.385 63.434 63.200 -0.251 0.000 1.031 181 S HN 0.427 nan 8.310 nan 0.000 0.483 182 F N 4.004 124.009 119.950 0.091 0.000 2.855 182 F HA 0.406 4.933 4.527 0.001 0.000 0.317 182 F C 0.193 176.056 175.800 0.106 0.000 1.169 182 F CA -1.309 56.742 58.000 0.084 0.000 1.299 182 F CB -0.378 38.671 39.000 0.081 0.000 0.962 182 F HN 0.554 nan 8.300 nan 0.000 0.506 183 F N 0.982 120.969 119.950 0.061 0.000 2.586 183 F HA 0.353 4.881 4.527 0.001 0.000 0.335 183 F C 1.784 177.633 175.800 0.081 0.000 1.210 183 F CA 0.252 58.279 58.000 0.045 0.000 1.359 183 F CB 0.618 39.605 39.000 -0.022 0.000 1.142 183 F HN 0.187 nan 8.300 nan 0.000 0.606 184 G N 2.285 110.524 108.800 -0.935 0.000 2.469 184 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 184 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 184 G C 0.444 175.177 174.900 -0.278 0.000 1.136 184 G CA 0.989 45.740 45.100 -0.581 0.000 0.759 184 G HN 0.808 nan 8.290 nan 0.000 0.562 188 I N 1.544 122.232 120.570 0.197 0.000 2.465 188 I HA 0.526 4.696 4.170 0.000 0.000 0.291 188 I C -0.069 176.150 176.117 0.171 0.000 1.014 188 I CA -0.367 61.007 61.300 0.123 0.000 1.093 188 I CB 1.638 39.756 38.000 0.196 0.000 1.267 188 I HN -0.093 nan 8.210 nan 0.000 0.431 189 T N 3.096 117.662 114.554 0.020 0.000 2.893 189 T HA 0.552 4.903 4.350 0.000 0.000 0.291 189 T C 0.403 175.071 174.700 -0.054 0.000 1.028 189 T CA -0.227 61.906 62.100 0.055 0.000 0.995 189 T CB 1.005 69.861 68.868 -0.020 0.000 1.051 189 T HN 0.730 nan 8.240 nan 0.000 0.470 190 T N 0.199 114.766 114.554 0.021 0.000 3.200 190 T HA 0.516 4.866 4.350 0.000 0.000 0.284 190 T C 1.477 176.179 174.700 0.004 0.000 1.009 190 T CA 0.684 62.756 62.100 -0.048 0.000 0.907 190 T CB -0.049 68.806 68.868 -0.021 0.000 1.120 190 T HN 1.327 nan 8.240 nan 0.000 0.534 191 G N 1.538 110.332 108.800 -0.010 0.000 4.526 191 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 191 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 191 G C -0.308 174.612 174.900 0.034 0.000 1.428 191 G CA 0.116 45.196 45.100 -0.033 0.000 0.928 191 G HN 0.638 nan 8.290 nan 0.000 0.639 192 E N 1.169 121.445 120.200 0.126 0.000 2.275 192 E HA 0.606 4.957 4.350 0.000 0.000 0.270 192 E C 0.001 176.728 176.600 0.212 0.000 0.882 192 E CA 0.286 56.817 56.400 0.218 0.000 0.758 192 E CB 1.498 31.313 29.700 0.192 0.000 1.195 192 E HN 1.483 nan 8.360 nan 0.000 0.419 193 G N 0.442 109.391 108.800 0.248 0.000 2.387 193 G HA2 0.590 4.550 3.960 0.000 0.000 0.294 193 G HA3 0.590 4.550 3.960 0.000 0.000 0.294 193 G C -1.023 173.988 174.900 0.185 0.000 1.509 193 G CA -0.045 45.247 45.100 0.319 0.000 0.806 193 G HN 0.598 nan 8.290 nan 0.000 0.546 194 G N -1.358 107.515 108.800 0.122 0.000 2.649 194 G HA2 0.802 4.762 3.960 0.000 0.000 0.290 194 G HA3 0.802 4.762 3.960 0.000 0.000 0.290 194 G C -1.452 173.365 174.900 -0.137 0.000 1.426 194 G CA -0.308 44.624 45.100 -0.279 0.000 0.794 194 G HN 1.372 nan 8.290 nan 0.000 0.483 195 M N -0.170 119.285 119.600 -0.241 0.000 2.465 195 M HA 0.713 5.193 4.480 0.000 0.000 0.284 195 M C -1.993 174.329 176.300 0.036 0.000 1.212 195 M CA -0.535 54.712 55.300 -0.088 0.000 0.910 195 M CB 2.073 34.503 32.600 -0.283 0.000 1.725 195 M HN 0.438 nan 8.290 nan 0.000 0.477 196 I N 2.252 122.865 120.570 0.073 0.000 2.441 196 I HA 0.652 4.822 4.170 0.000 0.000 0.295 196 I C -0.421 175.815 176.117 0.199 0.000 0.994 196 I CA -0.752 60.622 61.300 0.124 0.000 1.144 196 I CB 2.251 40.293 38.000 0.071 0.000 1.314 196 I HN 0.799 nan 8.210 nan 0.000 0.445 197 T N 0.733 115.448 114.554 0.267 0.000 2.863 197 T HA 0.737 5.087 4.350 0.000 0.000 0.285 197 T C -0.467 174.352 174.700 0.199 0.000 1.009 197 T CA -0.733 61.537 62.100 0.283 0.000 0.989 197 T CB 2.138 71.252 68.868 0.410 0.000 1.004 197 T HN 0.673 nan 8.240 nan 0.000 0.455 198 T N 0.753 115.426 114.554 0.199 0.000 2.886 198 T HA 0.380 4.730 4.350 0.000 0.000 0.330 198 T C -0.254 174.584 174.700 0.230 0.000 1.488 198 T CA -0.701 61.506 62.100 0.178 0.000 1.054 198 T CB 1.553 70.506 68.868 0.142 0.000 1.348 198 T HN 0.560 nan 8.240 nan 0.000 0.489 199 N N 1.220 120.024 118.700 0.172 0.000 2.356 199 N HA 0.100 4.841 4.740 0.000 0.000 0.178 199 N C -0.221 175.431 175.510 0.237 0.000 1.075 199 N CA 0.168 53.309 53.050 0.152 0.000 0.889 199 N CB 0.266 38.791 38.487 0.063 0.000 0.999 199 N HN 0.680 nan 8.380 nan 0.000 0.464 200 D N 0.983 121.498 120.400 0.191 0.000 2.339 200 D HA 0.039 4.679 4.640 0.000 0.000 0.256 200 D C 0.531 176.879 176.300 0.080 0.000 1.214 200 D CA -0.138 53.937 54.000 0.125 0.000 0.877 200 D CB 0.810 41.647 40.800 0.062 0.000 1.111 200 D HN -0.097 nan 8.370 nan 0.000 0.478 201 D N 2.813 123.274 120.400 0.103 0.000 2.144 201 D HA -0.123 4.517 4.640 0.000 0.000 0.199 201 D C 0.912 177.142 176.300 -0.116 0.000 0.984 201 D CA 0.942 54.922 54.000 -0.032 0.000 0.834 201 D CB 0.116 40.957 40.800 0.068 0.000 0.955 201 D HN 0.511 nan 8.370 nan 0.000 0.465 202 D N -0.353 120.022 120.400 -0.043 0.000 2.194 202 D HA -0.044 4.596 4.640 0.000 0.000 0.204 202 D C 1.980 178.249 176.300 -0.051 0.000 0.964 202 D CA 0.096 54.071 54.000 -0.041 0.000 0.846 202 D CB -0.137 40.656 40.800 -0.012 0.000 0.962 202 D HN 0.083 nan 8.370 nan 0.000 0.490 203 L N 0.674 121.871 121.223 -0.043 0.000 2.093 203 L HA -0.015 4.326 4.340 0.000 0.000 0.208 203 L C 2.059 178.891 176.870 -0.063 0.000 1.085 203 L CA 1.355 56.177 54.840 -0.030 0.000 0.755 203 L CB -0.561 41.496 42.059 -0.004 0.000 0.904 203 L HN -0.021 nan 8.230 nan 0.000 0.435 204 A N -0.653 122.075 122.820 -0.152 0.000 1.902 204 A HA -0.119 4.201 4.320 0.000 0.000 0.217 204 A C 2.441 179.940 177.584 -0.141 0.000 1.181 204 A CA 1.705 53.618 52.037 -0.206 0.000 0.623 204 A CB -1.091 17.556 19.000 -0.589 0.000 0.818 204 A HN 0.523 nan 8.150 nan 0.000 0.443 205 A N -0.413 122.322 122.820 -0.141 0.000 1.902 205 A HA -0.165 4.156 4.320 0.000 0.000 0.217 205 A C 2.119 179.680 177.584 -0.038 0.000 1.181 205 A CA 2.018 54.008 52.037 -0.078 0.000 0.623 205 A CB -0.435 18.527 19.000 -0.064 0.000 0.818 205 A HN 0.502 nan 8.150 nan 0.000 0.443 206 K N -1.107 119.274 120.400 -0.030 0.000 2.097 206 K HA -0.046 4.274 4.320 0.000 0.000 0.206 206 K C 2.077 178.683 176.600 0.011 0.000 1.049 206 K CA 1.658 57.940 56.287 -0.007 0.000 0.933 206 K CB -0.232 32.267 32.500 -0.001 0.000 0.717 206 K HN 0.529 nan 8.250 nan 0.000 0.442 207 M N 0.016 119.623 119.600 0.011 0.000 2.117 207 M HA -0.170 4.310 4.480 0.000 0.000 0.262 207 M C 1.939 178.269 176.300 0.049 0.000 1.065 207 M CA 1.609 56.933 55.300 0.041 0.000 1.114 207 M CB -0.103 32.516 32.600 0.031 0.000 1.361 207 M HN 0.059 nan 8.290 nan 0.000 0.408 208 R N -0.046 120.466 120.500 0.021 0.000 2.115 208 R HA -0.107 4.233 4.340 0.000 0.000 0.230 208 R C 2.152 178.468 176.300 0.026 0.000 1.111 208 R CA 1.025 57.142 56.100 0.029 0.000 0.976 208 R CB -0.843 29.464 30.300 0.011 0.000 0.870 208 R HN 0.273 nan 8.270 nan 0.000 0.445 209 L N 1.522 122.750 121.223 0.009 0.000 1.989 209 L HA -0.157 4.183 4.340 0.000 0.000 0.211 209 L C 2.112 178.983 176.870 0.002 0.000 1.071 209 L CA 1.699 56.537 54.840 -0.002 0.000 0.749 209 L CB -0.470 41.582 42.059 -0.011 0.000 0.890 209 L HN 0.093 nan 8.230 nan 0.000 0.431 210 L N -0.924 120.310 121.223 0.018 0.000 2.093 210 L HA -0.177 4.163 4.340 0.000 0.000 0.208 210 L C 2.764 179.681 176.870 0.077 0.000 1.085 210 L CA 1.382 56.232 54.840 0.016 0.000 0.755 210 L CB -0.569 41.562 42.059 0.120 0.000 0.904 210 L HN 0.306 nan 8.230 nan 0.000 0.435 211 R N 0.622 121.197 120.500 0.125 0.000 2.091 211 R HA -0.122 4.218 4.340 0.000 0.000 0.238 211 R C 1.385 177.750 176.300 0.107 0.000 1.136 211 R CA 1.401 57.597 56.100 0.161 0.000 0.959 211 R CB -0.332 30.060 30.300 0.154 0.000 0.856 211 R HN 0.354 nan 8.270 nan 0.000 0.437 212 G N 0.256 109.099 108.800 0.072 0.000 3.741 212 G HA2 0.041 4.001 3.960 0.000 0.000 0.263 212 G HA3 0.041 4.001 3.960 0.000 0.000 0.263 212 G C -0.332 174.612 174.900 0.075 0.000 1.175 212 G CA -0.328 44.812 45.100 0.067 0.000 1.642 212 G HN 0.358 nan 8.290 nan 0.000 0.644 213 Q N -0.840 118.990 119.800 0.050 0.000 2.468 213 Q HA -0.258 4.082 4.340 0.000 0.000 0.256 213 Q C 1.538 177.606 176.000 0.114 0.000 0.984 213 Q CA 1.200 57.035 55.803 0.053 0.000 1.110 213 Q CB -1.842 26.987 28.738 0.152 0.000 1.527 213 Q HN 1.600 nan 8.270 nan 0.000 0.535 214 G N 0.354 109.171 108.800 0.029 0.000 2.153 214 G HA2 -0.360 3.600 3.960 0.000 0.000 0.252 214 G HA3 -0.360 3.600 3.960 0.000 0.000 0.252 214 G C 0.072 175.015 174.900 0.073 0.000 0.994 214 G CA 0.790 45.910 45.100 0.033 0.000 0.698 214 G HN 0.414 nan 8.290 nan 0.000 0.521 215 M N 1.063 120.635 119.600 -0.046 0.000 2.216 215 M HA 0.382 4.862 4.480 0.000 0.000 0.356 215 M C -0.002 176.139 176.300 -0.266 0.000 1.205 215 M CA -0.686 54.324 55.300 -0.483 0.000 1.122 215 M CB 0.638 32.880 32.600 -0.598 0.000 1.571 215 M HN 0.119 nan 8.290 nan 0.000 0.464 216 D N 6.490 126.738 120.400 -0.254 0.000 2.401 216 D HA 0.092 4.732 4.640 0.000 0.000 0.254 216 D C -1.718 174.513 176.300 -0.116 0.000 1.192 216 D CA -1.668 52.270 54.000 -0.103 0.000 0.885 216 D CB 1.115 41.916 40.800 0.001 0.000 1.147 216 D HN 0.360 nan 8.370 nan 0.000 0.478 217 P HA -0.087 nan 4.420 nan 0.000 0.228 217 P C 0.419 177.673 177.300 -0.077 0.000 1.151 217 P CA 0.683 63.737 63.100 -0.077 0.000 0.770 217 P CB 0.437 32.108 31.700 -0.048 0.000 0.786 218 N N -0.592 118.067 118.700 -0.069 0.000 2.205 218 N HA 0.049 4.789 4.740 0.000 0.000 0.201 218 N C 0.341 175.804 175.510 -0.077 0.000 1.128 218 N CA 0.086 53.096 53.050 -0.065 0.000 0.867 218 N CB 0.694 39.151 38.487 -0.050 0.000 0.996 218 N HN 0.137 nan 8.380 nan 0.000 0.503 219 R N 0.978 121.424 120.500 -0.089 0.000 2.985 219 R HA 0.181 4.522 4.340 0.000 0.000 0.259 219 R C -0.863 175.368 176.300 -0.115 0.000 1.815 219 R CA -0.534 55.517 56.100 -0.081 0.000 1.278 219 R CB 0.564 30.823 30.300 -0.068 0.000 1.403 219 R HN -0.088 nan 8.270 nan 0.000 0.534 220 R N 2.418 122.784 120.500 -0.225 0.000 2.638 220 R HA -0.066 4.274 4.340 0.000 0.000 0.268 220 R C -0.363 175.699 176.300 -0.398 0.000 1.006 220 R CA 1.212 57.019 56.100 -0.488 0.000 1.088 220 R CB 0.267 30.107 30.300 -0.768 0.000 0.950 220 R HN 0.699 nan 8.270 nan 0.000 0.419 221 Y N -1.152 119.097 120.300 -0.084 0.000 4.936 221 Y HA -0.284 4.266 4.550 0.000 0.000 0.260 221 Y C -0.447 175.484 175.900 0.052 0.000 0.928 221 Y CA 0.984 59.110 58.100 0.042 0.000 1.869 221 Y CB -2.041 36.505 38.460 0.142 0.000 1.344 221 Y HN 0.610 nan 8.280 nan 0.000 0.521 222 W N 1.527 122.654 121.300 -0.289 0.000 2.478 222 W HA 0.583 5.243 4.660 0.000 0.000 0.318 222 W C -1.195 174.986 176.519 -0.562 0.000 1.062 222 W CA -0.847 56.364 57.345 -0.222 0.000 1.210 222 W CB 0.931 30.324 29.460 -0.111 0.000 1.325 222 W HN -0.154 nan 8.180 nan 0.000 0.496 223 F N 7.020 126.637 119.950 -0.554 0.000 2.532 223 F HA 0.241 4.768 4.527 0.000 0.000 0.365 223 F C -1.246 174.299 175.800 -0.425 0.000 1.112 223 F CA -1.742 56.043 58.000 -0.359 0.000 1.082 223 F CB 1.010 39.821 39.000 -0.315 0.000 1.319 223 F HN 0.171 nan 8.300 nan 0.000 0.457 224 P HA 0.024 nan 4.420 nan 0.000 0.225 224 P C 0.101 177.387 177.300 -0.023 0.000 1.156 224 P CA 1.173 64.271 63.100 -0.003 0.000 0.787 224 P CB 0.867 32.619 31.700 0.087 0.000 0.802 225 I N -5.674 114.878 120.570 -0.030 0.000 3.352 225 I HA 0.446 4.616 4.170 0.000 0.000 0.316 225 I C -0.892 175.165 176.117 -0.100 0.000 1.214 225 I CA -1.750 59.514 61.300 -0.060 0.000 0.934 225 I CB 2.177 40.139 38.000 -0.063 0.000 1.310 225 I HN -0.502 nan 8.210 nan 0.000 0.475 226 V N 2.138 121.956 119.914 -0.159 0.000 2.432 226 V HA 0.634 4.754 4.120 0.000 0.000 0.271 226 V C 0.738 176.565 176.094 -0.445 0.000 1.046 226 V CA 0.486 62.632 62.300 -0.257 0.000 0.945 226 V CB 0.281 31.962 31.823 -0.236 0.000 0.992 226 V HN 0.964 nan 8.190 nan 0.000 0.471 227 G N 3.630 112.116 108.800 -0.523 0.000 3.209 227 G HA2 0.811 4.771 3.960 0.000 0.000 0.236 227 G HA3 0.811 4.771 3.960 0.000 0.000 0.236 227 G C -1.436 172.829 174.900 -1.059 0.000 1.329 227 G CA -0.519 44.106 45.100 -0.791 0.000 1.015 227 G HN 0.394 nan 8.290 nan 0.000 0.571 228 F N -1.557 118.214 119.950 -0.299 0.000 2.675 228 F HA 0.497 5.024 4.527 -0.000 0.000 0.324 228 F C -0.180 175.392 175.800 -0.379 0.000 1.106 228 F CA -1.230 56.454 58.000 -0.527 0.000 0.970 228 F CB 1.949 40.172 39.000 -1.295 0.000 1.385 228 F HN 0.301 nan 8.300 nan 0.000 0.489 229 N N 0.621 119.254 118.700 -0.111 0.000 2.816 229 N HA 0.184 4.924 4.740 0.000 0.000 0.236 229 N C -1.296 174.366 175.510 0.252 0.000 1.076 229 N CA -0.164 52.921 53.050 0.058 0.000 0.902 229 N CB -0.117 38.423 38.487 0.087 0.000 1.149 229 N HN 0.455 nan 8.380 nan 0.000 0.506 230 Y N 1.239 121.624 120.300 0.141 0.000 2.716 230 Y HA 0.365 4.915 4.550 -0.000 0.000 0.260 230 Y C 0.369 176.326 175.900 0.095 0.000 1.141 230 Y CA -0.675 57.485 58.100 0.100 0.000 1.168 230 Y CB -0.015 38.489 38.460 0.074 0.000 1.189 230 Y HN 0.180 nan 8.280 nan 0.000 0.549 231 R N 0.546 121.191 120.500 0.243 0.000 2.539 231 R HA 0.347 4.687 4.340 0.000 0.000 0.275 231 R C 0.182 176.584 176.300 0.170 0.000 1.077 231 R CA -0.392 55.818 56.100 0.183 0.000 1.097 231 R CB 1.107 31.499 30.300 0.153 0.000 1.018 231 R HN 0.162 nan 8.270 nan 0.000 0.483 232 M N 1.815 121.514 119.600 0.164 0.000 2.249 232 M HA 0.121 4.601 4.480 0.000 0.000 0.351 232 M C 0.022 176.418 176.300 0.159 0.000 1.180 232 M CA -0.197 55.204 55.300 0.169 0.000 1.127 232 M CB 1.312 34.032 32.600 0.201 0.000 1.546 232 M HN 0.767 nan 8.290 nan 0.000 0.461 233 T N 0.643 115.285 114.554 0.146 0.000 2.868 233 T HA 0.150 4.500 4.350 0.000 0.000 0.292 233 T C 0.701 175.494 174.700 0.155 0.000 1.028 233 T CA -0.636 61.550 62.100 0.143 0.000 1.059 233 T CB 0.687 69.627 68.868 0.120 0.000 0.991 233 T HN 0.817 nan 8.240 nan 0.000 0.531 234 N N 0.356 119.167 118.700 0.184 0.000 2.244 234 N HA -0.025 4.715 4.740 0.000 0.000 0.183 234 N C 1.616 177.228 175.510 0.170 0.000 1.016 234 N CA 0.961 54.149 53.050 0.230 0.000 0.866 234 N CB -0.553 38.115 38.487 0.301 0.000 0.980 234 N HN 0.711 nan 8.380 nan 0.000 0.430 235 I N 0.282 120.920 120.570 0.113 0.000 2.202 235 I HA -0.280 3.890 4.170 0.000 0.000 0.242 235 I C 2.065 178.152 176.117 -0.050 0.000 1.091 235 I CA 1.086 62.399 61.300 0.022 0.000 1.368 235 I CB -0.221 37.801 38.000 0.038 0.000 1.058 235 I HN 0.264 nan 8.210 nan 0.000 0.410 236 Q N 0.473 120.273 119.800 -0.000 0.000 2.124 236 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 236 Q C 2.372 178.298 176.000 -0.123 0.000 0.977 236 Q CA 1.795 57.581 55.803 -0.029 0.000 0.850 236 Q CB -0.290 28.487 28.738 0.064 0.000 0.901 236 Q HN 0.561 nan 8.270 nan 0.000 0.429 237 A N 0.848 123.646 122.820 -0.036 0.000 1.969 237 A HA -0.054 4.266 4.320 0.000 0.000 0.218 237 A C 2.251 179.630 177.584 -0.341 0.000 1.169 237 A CA 1.361 53.350 52.037 -0.080 0.000 0.635 237 A CB -0.689 18.454 19.000 0.239 0.000 0.810 237 A HN 0.386 nan 8.150 nan 0.000 0.445 238 A N 0.293 122.893 122.820 -0.366 0.000 1.877 238 A HA -0.094 4.226 4.320 0.000 0.000 0.216 238 A C 2.101 179.402 177.584 -0.471 0.000 1.186 238 A CA 1.543 53.103 52.037 -0.795 0.000 0.620 238 A CB -0.622 17.644 19.000 -1.223 0.000 0.822 238 A HN 0.490 nan 8.150 nan 0.000 0.443 239 I N -0.246 120.088 120.570 -0.392 0.000 2.226 239 I HA -0.211 3.959 4.170 0.000 0.000 0.245 239 I C 2.713 178.544 176.117 -0.477 0.000 1.100 239 I CA 1.154 62.247 61.300 -0.345 0.000 1.374 239 I CB -0.752 37.098 38.000 -0.249 0.000 1.057 239 I HN 0.401 nan 8.210 nan 0.000 0.413 240 G N 1.090 109.439 108.800 -0.751 0.000 2.442 240 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 240 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 240 G C 1.641 175.801 174.900 -1.235 0.000 1.141 240 G CA 0.659 44.958 45.100 -1.336 0.000 0.763 240 G HN 0.248 nan 8.290 nan 0.000 0.554 241 L N 1.226 121.906 121.223 -0.905 0.000 2.072 241 L HA 0.293 4.633 4.340 0.000 0.000 0.205 241 L C 3.032 179.861 176.870 -0.069 0.000 1.079 241 L CA 1.985 56.661 54.840 -0.274 0.000 0.752 241 L CB -0.838 41.238 42.059 0.028 0.000 0.906 241 L HN 0.215 nan 8.230 nan 0.000 0.436 242 A N -1.173 121.577 122.820 -0.116 0.000 1.933 242 A HA -0.211 4.110 4.320 0.000 0.000 0.218 242 A C 2.161 179.662 177.584 -0.139 0.000 1.175 242 A CA 1.550 53.459 52.037 -0.214 0.000 0.628 242 A CB -0.484 18.235 19.000 -0.469 0.000 0.814 242 A HN 0.608 nan 8.150 nan 0.000 0.444 243 Q N -1.082 118.626 119.800 -0.153 0.000 2.079 243 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 243 Q C 2.122 178.145 176.000 0.039 0.000 0.974 243 Q CA 1.381 57.173 55.803 -0.019 0.000 0.840 243 Q CB -0.498 28.166 28.738 -0.124 0.000 0.898 243 Q HN 0.591 nan 8.270 nan 0.000 0.430 244 L N 1.663 122.870 121.223 -0.026 0.000 2.083 244 L HA -0.143 4.197 4.340 0.000 0.000 0.209 244 L C 1.786 178.628 176.870 -0.047 0.000 1.083 244 L CA 1.692 56.529 54.840 -0.006 0.000 0.752 244 L CB -0.391 41.742 42.059 0.123 0.000 0.899 244 L HN 0.160 nan 8.230 nan 0.000 0.433 245 E N -0.664 119.528 120.200 -0.013 0.000 2.267 245 E HA -0.196 4.154 4.350 0.000 0.000 0.197 245 E C 1.347 177.905 176.600 -0.069 0.000 0.998 245 E CA 0.835 57.224 56.400 -0.019 0.000 0.830 245 E CB -0.037 29.665 29.700 0.003 0.000 0.751 245 E HN 0.450 nan 8.360 nan 0.000 0.491 246 R N 0.093 120.530 120.500 -0.104 0.000 2.613 246 R HA 0.122 4.462 4.340 0.000 0.000 0.361 246 R C 1.509 177.655 176.300 -0.258 0.000 1.072 246 R CA -0.154 55.803 56.100 -0.238 0.000 1.089 246 R CB 0.696 30.760 30.300 -0.393 0.000 1.343 246 R HN -0.007 nan 8.270 nan 0.000 0.571 247 V N 1.086 120.954 119.914 -0.077 0.000 2.287 247 V HA -0.291 3.829 4.120 0.000 0.000 0.248 247 V C 1.310 177.427 176.094 0.037 0.000 1.053 247 V CA 2.232 64.538 62.300 0.010 0.000 1.027 247 V CB 0.013 31.700 31.823 -0.227 0.000 0.646 247 V HN 0.336 nan 8.190 nan 0.000 0.447 248 D N -0.497 119.903 120.400 0.001 0.000 2.144 248 D HA -0.164 4.476 4.640 0.000 0.000 0.199 248 D C 2.131 178.438 176.300 0.012 0.000 0.984 248 D CA 1.547 55.574 54.000 0.045 0.000 0.834 248 D CB -0.129 40.701 40.800 0.049 0.000 0.955 248 D HN 0.586 nan 8.370 nan 0.000 0.465 249 E N -0.076 120.079 120.200 -0.075 0.000 2.072 249 E HA -0.126 4.224 4.350 0.000 0.000 0.191 249 E C 2.090 178.665 176.600 -0.041 0.000 0.985 249 E CA 0.788 57.129 56.400 -0.100 0.000 0.801 249 E CB -0.341 29.239 29.700 -0.200 0.000 0.750 249 E HN 0.403 nan 8.360 nan 0.000 0.452 250 H N 0.358 119.449 119.070 0.035 0.000 2.319 250 H HA -0.090 4.467 4.556 0.000 0.000 0.299 250 H C 2.212 177.592 175.328 0.087 0.000 1.092 250 H CA 1.279 57.364 56.048 0.062 0.000 1.302 250 H CB -0.563 29.240 29.762 0.069 0.000 1.373 250 H HN 0.144 nan 8.280 nan 0.000 0.497 251 L N -0.029 121.331 121.223 0.229 0.000 2.083 251 L HA -0.132 4.208 4.340 0.000 0.000 0.209 251 L C 2.852 179.796 176.870 0.122 0.000 1.083 251 L CA 0.967 55.924 54.840 0.194 0.000 0.752 251 L CB -0.526 41.653 42.059 0.199 0.000 0.899 251 L HN 0.213 nan 8.230 nan 0.000 0.433 252 A N 0.045 122.909 122.820 0.073 0.000 1.930 252 A HA -0.122 4.198 4.320 0.000 0.000 0.217 252 A C 2.557 180.122 177.584 -0.031 0.000 1.175 252 A CA 1.578 53.622 52.037 0.012 0.000 0.627 252 A CB -0.614 18.382 19.000 -0.006 0.000 0.815 252 A HN 0.388 nan 8.150 nan 0.000 0.443 253 A N -0.240 122.583 122.820 0.006 0.000 1.877 253 A HA -0.176 4.144 4.320 0.000 0.000 0.216 253 A C 2.255 179.807 177.584 -0.053 0.000 1.186 253 A CA 1.703 53.727 52.037 -0.020 0.000 0.620 253 A CB -0.472 18.566 19.000 0.063 0.000 0.822 253 A HN 0.516 nan 8.150 nan 0.000 0.443 254 R N -0.764 119.757 120.500 0.036 0.000 2.081 254 R HA -0.129 4.211 4.340 0.000 0.000 0.235 254 R C 2.241 178.519 176.300 -0.036 0.000 1.131 254 R CA 1.597 57.729 56.100 0.053 0.000 0.960 254 R CB -0.273 30.137 30.300 0.183 0.000 0.856 254 R HN 0.715 nan 8.270 nan 0.000 0.436 255 E N -0.177 120.004 120.200 -0.033 0.000 2.097 255 E HA -0.258 4.093 4.350 0.000 0.000 0.196 255 E C 2.056 178.492 176.600 -0.273 0.000 1.000 255 E CA 1.340 57.681 56.400 -0.099 0.000 0.804 255 E CB 0.062 29.731 29.700 -0.052 0.000 0.740 255 E HN 0.130 nan 8.360 nan 0.000 0.454 256 R N -0.220 120.052 120.500 -0.381 0.000 2.073 256 R HA -0.137 4.203 4.340 0.000 0.000 0.234 256 R C 2.276 177.921 176.300 -1.092 0.000 1.134 256 R CA 1.194 56.839 56.100 -0.758 0.000 0.952 256 R CB -0.291 29.545 30.300 -0.773 0.000 0.850 256 R HN 0.045 nan 8.270 nan 0.000 0.433 257 V N -0.320 119.180 119.914 -0.691 0.000 2.295 257 V HA -0.242 3.879 4.120 0.000 0.000 0.246 257 V C 2.177 178.095 176.094 -0.294 0.000 1.049 257 V CA 1.777 63.847 62.300 -0.384 0.000 1.024 257 V CB -0.260 31.473 31.823 -0.150 0.000 0.648 257 V HN 0.194 nan 8.190 nan 0.000 0.447 258 V N 0.737 120.497 119.914 -0.256 0.000 2.407 258 V HA -0.197 3.924 4.120 0.000 0.000 0.248 258 V C 2.590 178.540 176.094 -0.240 0.000 1.055 258 V CA 2.149 64.298 62.300 -0.252 0.000 1.049 258 V CB -1.292 30.252 31.823 -0.466 0.000 0.662 258 V HN 0.633 nan 8.190 nan 0.000 0.455 259 G N -1.361 107.250 108.800 -0.314 0.000 2.432 259 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 259 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 259 G C 1.293 176.120 174.900 -0.122 0.000 1.135 259 G CA 0.517 45.471 45.100 -0.243 0.000 0.767 259 G HN 0.500 nan 8.290 nan 0.000 0.550 260 W N 0.132 121.313 121.300 -0.197 0.000 2.381 260 W HA 0.076 4.736 4.660 0.000 0.000 0.301 260 W C 2.252 178.615 176.519 -0.259 0.000 1.205 260 W CA 0.271 57.471 57.345 -0.242 0.000 1.285 260 W CB -1.195 28.067 29.460 -0.329 0.000 1.133 260 W HN 0.237 nan 8.180 nan 0.000 0.521 261 Y N 0.922 121.154 120.300 -0.115 0.000 2.165 261 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 261 Y C 2.497 178.293 175.900 -0.174 0.000 1.155 261 Y CA 1.587 59.474 58.100 -0.355 0.000 1.164 261 Y CB -0.953 36.844 38.460 -1.104 0.000 0.978 261 Y HN -0.101 nan 8.280 nan 0.000 0.513 262 E N -0.091 120.146 120.200 0.062 0.000 2.110 262 E HA -0.232 4.118 4.350 0.000 0.000 0.193 262 E C 2.168 178.816 176.600 0.080 0.000 0.988 262 E CA 1.110 57.569 56.400 0.100 0.000 0.804 262 E CB -0.277 29.461 29.700 0.063 0.000 0.745 262 E HN 0.596 nan 8.360 nan 0.000 0.458 263 Q N 0.660 120.500 119.800 0.066 0.000 2.096 263 Q HA -0.099 4.241 4.340 0.000 0.000 0.197 263 Q C 1.515 177.545 176.000 0.049 0.000 0.964 263 Q CA 1.093 56.932 55.803 0.061 0.000 0.838 263 Q CB 0.153 28.939 28.738 0.080 0.000 0.906 263 Q HN 0.118 nan 8.270 nan 0.000 0.444 264 K N 0.136 120.561 120.400 0.043 0.000 2.361 264 K HA 0.091 4.411 4.320 0.000 0.000 0.196 264 K C 1.958 178.582 176.600 0.040 0.000 1.039 264 K CA 0.093 56.392 56.287 0.019 0.000 1.001 264 K CB 0.218 32.701 32.500 -0.028 0.000 0.795 264 K HN 0.192 nan 8.250 nan 0.000 0.495 265 L N 1.030 122.298 121.223 0.075 0.000 2.353 265 L HA -0.136 4.204 4.340 0.000 0.000 0.220 265 L C 2.385 179.298 176.870 0.071 0.000 1.133 265 L CA 0.569 55.465 54.840 0.093 0.000 0.798 265 L CB -0.581 41.563 42.059 0.142 0.000 0.922 265 L HN 0.251 nan 8.230 nan 0.000 0.445 266 A N 0.104 122.958 122.820 0.057 0.000 1.940 266 A HA -0.265 4.055 4.320 0.000 0.000 0.219 266 A C 2.393 179.998 177.584 0.034 0.000 1.176 266 A CA 1.559 53.623 52.037 0.045 0.000 0.631 266 A CB -0.587 18.435 19.000 0.036 0.000 0.814 266 A HN 0.353 nan 8.150 nan 0.000 0.446 267 R N -0.408 120.108 120.500 0.028 0.000 2.200 267 R HA -0.073 4.267 4.340 0.000 0.000 0.234 267 R C 1.222 177.536 176.300 0.023 0.000 1.127 267 R CA 1.280 57.391 56.100 0.019 0.000 0.989 267 R CB -0.287 30.018 30.300 0.009 0.000 0.869 267 R HN 0.586 nan 8.270 nan 0.000 0.459 268 L N -0.593 120.650 121.223 0.034 0.000 2.585 268 L HA 0.194 4.534 4.340 0.000 0.000 0.226 268 L C 1.447 178.337 176.870 0.034 0.000 1.113 268 L CA 0.224 55.085 54.840 0.035 0.000 0.876 268 L CB -0.160 41.926 42.059 0.045 0.000 1.072 268 L HN 0.389 nan 8.230 nan 0.000 0.468 269 G N 2.486 111.307 108.800 0.035 0.000 2.614 269 G HA2 -0.459 3.501 3.960 0.000 0.000 0.303 269 G HA3 -0.459 3.501 3.960 0.000 0.000 0.303 269 G C 0.668 175.590 174.900 0.036 0.000 1.270 269 G CA 0.643 45.763 45.100 0.033 0.000 0.988 269 G HN 0.565 nan 8.290 nan 0.000 0.551 270 N N 1.336 120.054 118.700 0.030 0.000 2.515 270 N HA 0.014 4.755 4.740 0.000 0.000 0.191 270 N C 1.783 177.312 175.510 0.031 0.000 1.182 270 N CA 1.155 54.224 53.050 0.030 0.000 0.879 270 N CB -0.265 38.237 38.487 0.024 0.000 0.984 270 N HN 0.735 nan 8.380 nan 0.000 0.453 271 R N -0.135 120.384 120.500 0.032 0.000 2.237 271 R HA 0.032 4.373 4.340 0.000 0.000 0.219 271 R C 0.464 176.786 176.300 0.037 0.000 1.080 271 R CA 0.828 56.947 56.100 0.031 0.000 0.995 271 R CB 0.016 30.332 30.300 0.027 0.000 0.875 271 R HN 0.323 nan 8.270 nan 0.000 0.462 272 V N -3.955 115.986 119.914 0.045 0.000 3.102 272 V HA 0.510 4.630 4.120 0.000 0.000 0.312 272 V C -0.491 175.638 176.094 0.057 0.000 1.135 272 V CA -0.943 61.388 62.300 0.052 0.000 1.022 272 V CB 2.339 34.200 31.823 0.064 0.000 1.056 272 V HN -0.240 nan 8.190 nan 0.000 0.436 273 T N 2.898 117.488 114.554 0.060 0.000 2.809 273 T HA 0.415 4.765 4.350 0.000 0.000 0.296 273 T C -0.170 174.570 174.700 0.068 0.000 1.015 273 T CA -0.644 61.492 62.100 0.060 0.000 0.954 273 T CB 0.748 69.647 68.868 0.050 0.000 0.950 273 T HN 1.053 nan 8.240 nan 0.000 0.450 274 K N 3.954 124.400 120.400 0.076 0.000 2.319 274 K HA 0.277 4.597 4.320 0.000 0.000 0.265 274 K C -2.402 174.214 176.600 0.025 0.000 1.000 274 K CA -1.417 54.905 56.287 0.059 0.000 0.943 274 K CB -0.074 32.500 32.500 0.123 0.000 0.950 274 K HN 0.195 nan 8.250 nan 0.000 0.485 275 P HA -0.088 nan 4.420 nan 0.000 0.263 275 P C -0.915 176.464 177.300 0.132 0.000 1.195 275 P CA 0.266 63.395 63.100 0.049 0.000 0.762 275 P CB 0.314 31.991 31.700 -0.040 0.000 0.799 276 H N 3.157 122.260 119.070 0.054 0.000 2.652 276 H HA 0.287 4.843 4.556 0.000 0.000 0.349 276 H C -0.767 174.638 175.328 0.128 0.000 1.099 276 H CA -0.113 55.971 56.048 0.059 0.000 1.417 276 H CB 0.524 30.283 29.762 -0.005 0.000 1.457 276 H HN 0.057 nan 8.280 nan 0.000 0.568 277 V N 5.224 124.855 119.914 -0.471 0.000 2.350 277 V HA 0.462 4.582 4.120 0.000 0.000 0.285 277 V C 0.331 176.163 176.094 -0.438 0.000 1.014 277 V CA -0.532 61.622 62.300 -0.244 0.000 0.831 277 V CB 0.729 32.562 31.823 0.016 0.000 1.000 277 V HN 1.101 nan 8.190 nan 0.000 0.433 278 A N 5.036 127.716 122.820 -0.233 0.000 2.483 278 A HA 0.437 4.757 4.320 0.000 0.000 0.238 278 A C 0.726 178.289 177.584 -0.034 0.000 1.070 278 A CA -0.070 51.917 52.037 -0.084 0.000 0.770 278 A CB 0.129 19.151 19.000 0.037 0.000 1.008 278 A HN 0.910 nan 8.150 nan 0.000 0.497 279 L N 2.260 123.474 121.223 -0.015 0.000 2.645 279 L HA 0.007 4.347 4.340 0.000 0.000 0.234 279 L C 2.033 178.871 176.870 -0.053 0.000 1.165 279 L CA 0.730 55.559 54.840 -0.018 0.000 0.944 279 L CB -0.803 41.252 42.059 -0.007 0.000 1.149 279 L HN 1.015 nan 8.230 nan 0.000 0.446 280 T N -3.167 111.345 114.554 -0.069 0.000 2.995 280 T HA 0.240 4.590 4.350 0.000 0.000 0.269 280 T C 0.990 175.557 174.700 -0.222 0.000 1.091 280 T CA 0.627 62.602 62.100 -0.208 0.000 1.128 280 T CB 0.270 69.021 68.868 -0.194 0.000 0.891 280 T HN 0.460 nan 8.240 nan 0.000 0.492 281 G N 0.351 109.106 108.800 -0.075 0.000 2.336 281 G HA2 0.378 4.338 3.960 0.000 0.000 0.286 281 G HA3 0.378 4.338 3.960 0.000 0.000 0.286 281 G C -1.708 173.213 174.900 0.035 0.000 1.269 281 G CA -1.139 43.941 45.100 -0.033 0.000 0.873 281 G HN 0.376 nan 8.290 nan 0.000 0.494 282 R N 0.246 120.782 120.500 0.060 0.000 2.340 282 R HA 0.413 4.754 4.340 0.000 0.000 0.300 282 R C -0.817 175.579 176.300 0.160 0.000 1.069 282 R CA -0.569 55.603 56.100 0.120 0.000 0.984 282 R CB 0.383 30.753 30.300 0.117 0.000 1.003 282 R HN 0.591 nan 8.270 nan 0.000 0.459 283 H N 5.348 124.466 119.070 0.080 0.000 2.556 283 H HA 0.099 4.655 4.556 0.000 0.000 0.310 283 H C 0.704 176.113 175.328 0.134 0.000 1.057 283 H CA -0.531 55.517 56.048 0.001 0.000 1.264 283 H CB 1.460 31.145 29.762 -0.130 0.000 1.404 283 H HN 0.511 nan 8.280 nan 0.000 0.462 284 V N 2.957 123.129 119.914 0.429 0.000 3.461 284 V HA 0.106 4.226 4.120 0.000 0.000 0.267 284 V C 0.545 176.981 176.094 0.570 0.000 1.186 284 V CA 0.178 62.742 62.300 0.439 0.000 1.154 284 V CB -1.356 30.671 31.823 0.341 0.000 0.802 284 V HN 0.688 nan 8.190 nan 0.000 0.474 285 F N -0.798 119.501 119.950 0.581 0.000 2.905 285 F HA -0.206 4.321 4.527 0.000 0.000 0.291 285 F C 1.036 177.081 175.800 0.409 0.000 1.002 285 F CA 0.783 59.026 58.000 0.404 0.000 0.978 285 F CB -1.967 37.136 39.000 0.171 0.000 1.036 285 F HN 0.545 nan 8.300 nan 0.000 0.820 286 W N 1.296 122.823 121.300 0.377 0.000 2.325 286 W HA -0.037 4.623 4.660 -0.000 0.000 0.299 286 W C 0.866 177.569 176.519 0.307 0.000 1.215 286 W CA 1.772 59.308 57.345 0.317 0.000 1.244 286 W CB 0.127 29.761 29.460 0.290 0.000 1.140 286 W HN 0.116 nan 8.180 nan 0.000 0.523 287 M N -0.509 119.187 119.600 0.160 0.000 2.371 287 M HA 0.078 4.558 4.480 0.000 0.000 0.287 287 M C -1.861 174.507 176.300 0.112 0.000 1.149 287 M CA -1.015 54.217 55.300 -0.114 0.000 0.929 287 M CB 1.582 33.876 32.600 -0.510 0.000 1.683 287 M HN -0.204 nan 8.290 nan 0.000 0.470 288 Y N 2.112 122.395 120.300 -0.029 0.000 2.504 288 Y HA 0.334 4.885 4.550 0.000 0.000 0.351 288 Y C -0.406 175.347 175.900 -0.246 0.000 0.988 288 Y CA 0.587 58.659 58.100 -0.047 0.000 1.239 288 Y CB 0.572 38.831 38.460 -0.335 0.000 1.128 288 Y HN 0.515 nan 8.280 nan 0.000 0.525 289 T N 7.065 121.379 114.554 -0.400 0.000 2.772 289 T HA 0.493 4.843 4.350 0.000 0.000 0.288 289 T C -0.446 174.119 174.700 -0.225 0.000 0.994 289 T CA -0.644 61.206 62.100 -0.418 0.000 0.951 289 T CB 0.346 68.728 68.868 -0.810 0.000 0.933 289 T HN 0.523 nan 8.240 nan 0.000 0.447 290 V N 1.972 121.809 119.914 -0.128 0.000 3.093 290 V HA 0.750 4.870 4.120 0.000 0.000 0.320 290 V C -0.444 175.690 176.094 0.067 0.000 1.093 290 V CA -1.414 60.886 62.300 0.000 0.000 1.016 290 V CB 1.546 33.384 31.823 0.025 0.000 1.096 290 V HN 0.753 nan 8.190 nan 0.000 0.452 291 R N 1.790 122.356 120.500 0.111 0.000 2.480 291 R HA 0.612 4.952 4.340 0.000 0.000 0.306 291 R C -0.894 175.448 176.300 0.070 0.000 0.958 291 R CA -0.773 55.396 56.100 0.116 0.000 0.861 291 R CB 1.838 32.231 30.300 0.155 0.000 1.171 291 R HN 0.679 nan 8.270 nan 0.000 0.445 292 L N 1.821 123.076 121.223 0.054 0.000 2.483 292 L HA 0.113 4.453 4.340 0.000 0.000 0.276 292 L C 1.266 178.161 176.870 0.041 0.000 1.213 292 L CA 0.091 54.955 54.840 0.041 0.000 0.843 292 L CB 0.176 42.255 42.059 0.033 0.000 1.107 292 L HN 0.785 nan 8.230 nan 0.000 0.487 293 G N 1.395 110.216 108.800 0.035 0.000 2.441 293 G HA2 0.099 4.059 3.960 0.000 0.000 0.243 293 G HA3 0.099 4.059 3.960 0.000 0.000 0.243 293 G C 0.754 175.671 174.900 0.028 0.000 1.281 293 G CA -0.427 44.692 45.100 0.031 0.000 0.854 293 G HN 0.888 nan 8.290 nan 0.000 0.560 294 E N 1.813 122.028 120.200 0.026 0.000 2.268 294 E HA -0.055 4.295 4.350 0.000 0.000 0.195 294 E C 2.319 178.931 176.600 0.020 0.000 0.995 294 E CA 0.678 57.092 56.400 0.023 0.000 0.836 294 E CB 0.059 29.771 29.700 0.021 0.000 0.763 294 E HN 0.539 nan 8.360 nan 0.000 0.491 295 G N 1.652 110.463 108.800 0.019 0.000 2.509 295 G HA2 -0.065 3.895 3.960 0.000 0.000 0.218 295 G HA3 -0.065 3.895 3.960 0.000 0.000 0.218 295 G C 0.794 175.704 174.900 0.016 0.000 1.124 295 G CA -0.046 45.064 45.100 0.016 0.000 0.776 295 G HN 0.031 nan 8.290 nan 0.000 0.547 296 L N 1.006 122.239 121.223 0.018 0.000 2.482 296 L HA 0.106 4.446 4.340 0.000 0.000 0.273 296 L C 2.065 178.944 176.870 0.015 0.000 1.228 296 L CA 0.232 55.082 54.840 0.017 0.000 0.827 296 L CB 1.044 43.114 42.059 0.019 0.000 1.099 296 L HN 0.257 nan 8.230 nan 0.000 0.494 297 S N -1.349 114.359 115.700 0.013 0.000 2.475 297 S HA -0.020 4.450 4.470 0.000 0.000 0.224 297 S C 0.973 175.580 174.600 0.012 0.000 1.042 297 S CA 0.017 58.224 58.200 0.012 0.000 0.935 297 S CB 0.109 63.315 63.200 0.010 0.000 0.801 297 S HN 0.693 nan 8.310 nan 0.000 0.509 298 T N 3.135 117.697 114.554 0.013 0.000 2.855 298 T HA 0.373 4.723 4.350 0.000 0.000 0.314 298 T C 0.282 174.991 174.700 0.015 0.000 1.077 298 T CA 0.571 62.679 62.100 0.013 0.000 1.095 298 T CB 0.419 69.295 68.868 0.012 0.000 0.987 298 T HN 0.668 nan 8.240 nan 0.000 0.546 299 T N 2.060 116.623 114.554 0.015 0.000 2.943 299 T HA 0.412 4.762 4.350 0.000 0.000 0.284 299 T C 1.315 176.027 174.700 0.019 0.000 1.015 299 T CA -1.004 61.107 62.100 0.018 0.000 1.042 299 T CB 1.348 70.226 68.868 0.017 0.000 1.055 299 T HN 0.506 nan 8.240 nan 0.000 0.500 300 R N 0.661 121.175 120.500 0.023 0.000 2.091 300 R HA -0.116 4.224 4.340 0.000 0.000 0.238 300 R C 1.119 177.431 176.300 0.020 0.000 1.136 300 R CA 1.936 58.048 56.100 0.021 0.000 0.959 300 R CB -1.066 29.251 30.300 0.028 0.000 0.856 300 R HN 0.765 nan 8.270 nan 0.000 0.437 301 D N 0.172 120.588 120.400 0.027 0.000 2.178 301 D HA -0.151 4.489 4.640 0.000 0.000 0.202 301 D C 1.846 178.158 176.300 0.020 0.000 0.974 301 D CA 0.914 54.931 54.000 0.028 0.000 0.841 301 D CB -0.132 40.689 40.800 0.035 0.000 0.953 301 D HN 0.192 nan 8.370 nan 0.000 0.478 302 Q N 0.592 120.402 119.800 0.017 0.000 2.079 302 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 302 Q C 2.049 178.055 176.000 0.011 0.000 0.974 302 Q CA 0.810 56.621 55.803 0.013 0.000 0.840 302 Q CB -0.330 28.416 28.738 0.012 0.000 0.898 302 Q HN 0.085 nan 8.270 nan 0.000 0.430 303 V N 0.401 120.321 119.914 0.010 0.000 2.332 303 V HA -0.271 3.849 4.120 0.000 0.000 0.248 303 V C 2.196 178.293 176.094 0.004 0.000 1.055 303 V CA 1.831 64.136 62.300 0.008 0.000 1.038 303 V CB -0.513 31.314 31.823 0.007 0.000 0.651 303 V HN 0.378 nan 8.190 nan 0.000 0.450 304 I N -0.505 120.067 120.570 0.003 0.000 2.226 304 I HA -0.255 3.916 4.170 0.000 0.000 0.245 304 I C 2.505 178.625 176.117 0.005 0.000 1.100 304 I CA 1.643 62.943 61.300 -0.000 0.000 1.374 304 I CB -0.340 37.660 38.000 -0.001 0.000 1.057 304 I HN 0.268 nan 8.210 nan 0.000 0.413 305 K N 0.345 120.751 120.400 0.009 0.000 2.097 305 K HA -0.161 4.159 4.320 0.000 0.000 0.205 305 K C 1.598 178.203 176.600 0.008 0.000 1.050 305 K CA 1.397 57.690 56.287 0.010 0.000 0.938 305 K CB -0.187 32.320 32.500 0.012 0.000 0.718 305 K HN 0.278 nan 8.250 nan 0.000 0.442 306 D N 1.092 121.496 120.400 0.007 0.000 2.183 306 D HA -0.090 4.550 4.640 0.000 0.000 0.203 306 D C 1.938 178.241 176.300 0.005 0.000 0.969 306 D CA 0.851 54.855 54.000 0.006 0.000 0.842 306 D CB -0.115 40.688 40.800 0.006 0.000 0.957 306 D HN 0.120 nan 8.370 nan 0.000 0.484 307 L N 0.646 121.872 121.223 0.005 0.000 2.046 307 L HA -0.170 4.170 4.340 0.000 0.000 0.208 307 L C 2.225 179.098 176.870 0.005 0.000 1.077 307 L CA 1.027 55.870 54.840 0.005 0.000 0.747 307 L CB -0.353 41.709 42.059 0.004 0.000 0.896 307 L HN -0.065 nan 8.230 nan 0.000 0.432 308 D N 0.414 120.817 120.400 0.005 0.000 2.106 308 D HA -0.228 4.412 4.640 0.000 0.000 0.191 308 D C 2.147 178.451 176.300 0.006 0.000 0.997 308 D CA 1.683 55.687 54.000 0.007 0.000 0.834 308 D CB 0.070 40.875 40.800 0.008 0.000 0.956 308 D HN 0.253 nan 8.370 nan 0.000 0.448 309 A N -0.213 122.610 122.820 0.005 0.000 2.019 309 A HA -0.075 4.245 4.320 0.000 0.000 0.219 309 A C 2.282 179.868 177.584 0.002 0.000 1.164 309 A CA 0.898 52.937 52.037 0.004 0.000 0.644 309 A CB -0.624 18.378 19.000 0.004 0.000 0.805 309 A HN 0.387 nan 8.150 nan 0.000 0.449 310 L N -0.988 120.236 121.223 0.002 0.000 2.612 310 L HA 0.224 4.564 4.340 0.000 0.000 0.230 310 L C 1.491 178.361 176.870 -0.000 0.000 1.140 310 L CA 0.500 55.340 54.840 -0.000 0.000 0.896 310 L CB -0.114 41.944 42.059 -0.001 0.000 1.065 310 L HN 0.549 nan 8.230 nan 0.000 0.447 311 G N 0.913 109.714 108.800 0.002 0.000 2.147 311 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 311 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 311 G C -0.071 174.833 174.900 0.007 0.000 1.005 311 G CA -0.072 45.030 45.100 0.004 0.000 0.713 311 G HN 0.296 nan 8.290 nan 0.000 0.515 312 I N 0.420 120.995 120.570 0.008 0.000 2.418 312 I HA 0.359 4.530 4.170 0.000 0.000 0.287 312 I C 0.270 176.395 176.117 0.012 0.000 1.008 312 I CA -0.728 60.580 61.300 0.013 0.000 1.104 312 I CB 1.816 39.823 38.000 0.012 0.000 1.264 312 I HN 0.218 nan 8.210 nan 0.000 0.438 313 E N 5.212 125.423 120.200 0.018 0.000 2.313 313 E HA 0.505 4.855 4.350 0.000 0.000 0.276 313 E C -0.624 175.973 176.600 -0.004 0.000 1.031 313 E CA -0.133 56.273 56.400 0.009 0.000 0.857 313 E CB 0.882 30.591 29.700 0.016 0.000 1.040 313 E HN 0.692 nan 8.360 nan 0.000 0.408 314 S N 3.833 119.518 115.700 -0.024 0.000 2.752 314 S HA 0.754 5.224 4.470 0.000 0.000 0.284 314 S C -0.966 173.589 174.600 -0.075 0.000 1.189 314 S CA -1.162 57.004 58.200 -0.056 0.000 0.835 314 S CB 1.656 64.828 63.200 -0.047 0.000 1.192 314 S HN 0.708 nan 8.310 nan 0.000 0.506 315 R N -1.350 119.078 120.500 -0.119 0.000 2.712 315 R HA 0.657 4.997 4.340 0.000 0.000 0.272 315 R C -3.542 172.662 176.300 -0.161 0.000 1.032 315 R CA -1.874 54.154 56.100 -0.120 0.000 0.874 315 R CB 0.778 30.997 30.300 -0.136 0.000 1.256 315 R HN 0.474 nan 8.270 nan 0.000 0.468 316 P HA 0.094 nan 4.420 nan 0.000 0.274 316 P C -0.009 177.146 177.300 -0.242 0.000 1.237 316 P CA -0.512 62.509 63.100 -0.133 0.000 0.793 316 P CB 0.746 32.419 31.700 -0.045 0.000 0.977 317 V N 2.650 122.443 119.914 -0.201 0.000 2.843 317 V HA -0.038 4.082 4.120 0.000 0.000 0.305 317 V C 0.753 176.763 176.094 -0.139 0.000 1.065 317 V CA 0.270 62.428 62.300 -0.236 0.000 1.116 317 V CB -0.907 30.838 31.823 -0.129 0.000 0.968 317 V HN 0.329 nan 8.190 nan 0.000 0.487 318 F N 3.645 123.621 119.950 0.044 0.000 2.646 318 F HA 0.048 4.575 4.527 0.000 0.000 0.363 318 F C 1.028 176.825 175.800 -0.005 0.000 1.143 318 F CA 0.314 58.304 58.000 -0.016 0.000 1.356 318 F CB -0.268 38.778 39.000 0.076 0.000 1.055 318 F HN 0.477 nan 8.300 nan 0.000 0.606 319 H N 2.570 121.806 119.070 0.276 0.000 2.683 319 H HA 0.205 4.761 4.556 0.000 0.000 0.339 319 H C -2.063 173.337 175.328 0.119 0.000 1.081 319 H CA -2.492 53.641 56.048 0.141 0.000 1.432 319 H CB 0.165 29.976 29.762 0.082 0.000 1.462 319 H HN 0.204 nan 8.280 nan 0.000 0.557 320 P HA -0.052 nan 4.420 nan 0.000 0.266 320 P C 1.252 178.600 177.300 0.080 0.000 1.195 320 P CA -0.142 63.044 63.100 0.144 0.000 0.768 320 P CB 0.734 32.513 31.700 0.131 0.000 0.838 321 M N 2.395 122.055 119.600 0.099 0.000 2.082 321 M HA -0.189 4.291 4.480 0.000 0.000 0.258 321 M C 1.962 178.335 176.300 0.123 0.000 1.069 321 M CA 2.033 57.393 55.300 0.101 0.000 1.102 321 M CB -1.841 30.756 32.600 -0.006 0.000 1.336 321 M HN 0.582 nan 8.290 nan 0.000 0.404 322 H N 0.610 119.705 119.070 0.041 0.000 2.560 322 H HA -0.023 4.533 4.556 -0.000 0.000 0.283 322 H C 1.528 176.877 175.328 0.035 0.000 1.028 322 H CA 1.233 57.298 56.048 0.029 0.000 1.221 322 H CB -0.987 28.768 29.762 -0.011 0.000 1.363 322 H HN 0.640 nan 8.280 nan 0.000 0.594 323 I N -3.184 117.178 120.570 -0.346 0.000 4.018 323 I HA 0.309 4.479 4.170 0.000 0.000 0.337 323 I C 0.168 176.218 176.117 -0.112 0.000 1.327 323 I CA -0.343 60.794 61.300 -0.271 0.000 1.100 323 I CB 0.220 38.039 38.000 -0.301 0.000 1.025 323 I HN -0.083 nan 8.210 nan 0.000 0.396 324 M N 1.060 120.637 119.600 -0.039 0.000 2.598 324 M HA 0.448 4.928 4.480 0.000 0.000 0.317 324 M C -1.747 174.541 176.300 -0.019 0.000 1.201 324 M CA -1.623 53.670 55.300 -0.011 0.000 0.971 324 M CB 1.401 34.025 32.600 0.039 0.000 1.657 324 M HN -0.307 nan 8.290 nan 0.000 0.470 325 P HA -0.140 nan 4.420 nan 0.000 0.216 325 P C -1.520 175.723 177.300 -0.094 0.000 1.157 325 P CA 1.722 64.793 63.100 -0.049 0.000 0.880 325 P CB -1.162 30.507 31.700 -0.052 0.000 0.791 326 P HA -0.121 nan 4.420 nan 0.000 0.220 326 P C 0.555 177.487 177.300 -0.614 0.000 1.148 326 P CA 1.538 64.358 63.100 -0.466 0.000 0.803 326 P CB -0.309 30.997 31.700 -0.656 0.000 0.782 327 Y N -2.236 118.090 120.300 0.043 0.000 2.641 327 Y HA 0.514 5.063 4.550 -0.001 0.000 0.248 327 Y C 2.032 177.851 175.900 -0.135 0.000 1.170 327 Y CA -0.607 57.422 58.100 -0.118 0.000 1.201 327 Y CB -0.732 37.648 38.460 -0.133 0.000 1.232 327 Y HN -0.136 nan 8.280 nan 0.000 0.537 328 A N 0.190 123.059 122.820 0.081 0.000 2.019 328 A HA -0.209 4.111 4.320 0.000 0.000 0.219 328 A C 1.968 179.606 177.584 0.090 0.000 1.164 328 A CA 1.953 54.036 52.037 0.076 0.000 0.644 328 A CB -0.902 18.131 19.000 0.056 0.000 0.805 328 A HN 0.671 nan 8.150 nan 0.000 0.449 329 H N -0.913 118.189 119.070 0.053 0.000 2.559 329 H HA 0.139 4.694 4.556 -0.001 0.000 0.273 329 H C 1.053 176.420 175.328 0.065 0.000 1.000 329 H CA 0.977 57.052 56.048 0.045 0.000 1.195 329 H CB -0.381 29.393 29.762 0.021 0.000 1.368 329 H HN 0.472 nan 8.280 nan 0.000 0.592 330 L N 0.937 122.001 121.223 -0.265 0.000 2.769 330 L HA 0.408 4.748 4.340 0.000 0.000 0.240 330 L C 1.044 177.877 176.870 -0.061 0.000 1.163 330 L CA -0.284 54.447 54.840 -0.181 0.000 0.962 330 L CB 0.206 42.118 42.059 -0.244 0.000 1.258 330 L HN 0.146 nan 8.230 nan 0.000 0.513 331 A N 0.900 123.734 122.820 0.022 0.000 2.520 331 A HA 0.391 4.711 4.320 0.000 0.000 0.235 331 A C 0.607 178.170 177.584 -0.034 0.000 1.065 331 A CA 0.553 52.624 52.037 0.056 0.000 0.764 331 A CB 0.091 19.197 19.000 0.177 0.000 1.002 331 A HN 0.342 nan 8.150 nan 0.000 0.502 332 T N -1.698 112.785 114.554 -0.119 0.000 2.865 332 T HA 0.516 4.866 4.350 0.000 0.000 0.294 332 T C -0.016 174.631 174.700 -0.088 0.000 1.119 332 T CA 0.023 62.066 62.100 -0.095 0.000 1.007 332 T CB 1.557 70.362 68.868 -0.105 0.000 1.225 332 T HN 0.604 nan 8.240 nan 0.000 0.515 333 D N -0.786 119.583 120.400 -0.052 0.000 2.324 333 D HA 0.129 4.769 4.640 0.000 0.000 0.235 333 D C 0.257 176.529 176.300 -0.047 0.000 1.095 333 D CA -0.038 53.942 54.000 -0.034 0.000 0.871 333 D CB -0.006 40.785 40.800 -0.014 0.000 0.906 333 D HN 0.521 nan 8.370 nan 0.000 0.522 334 D N 0.010 120.362 120.400 -0.080 0.000 2.957 334 D HA 0.202 4.842 4.640 0.000 0.000 0.352 334 D C -0.101 176.136 176.300 -0.105 0.000 1.352 334 D CA -0.280 53.676 54.000 -0.073 0.000 0.831 334 D CB -0.127 40.635 40.800 -0.065 0.000 1.147 334 D HN 0.172 nan 8.370 nan 0.000 0.467 335 L N 0.370 121.513 121.223 -0.133 0.000 3.289 335 L HA 0.300 4.640 4.340 0.000 0.000 0.291 335 L C 1.772 178.630 176.870 -0.020 0.000 1.279 335 L CA -0.177 54.563 54.840 -0.166 0.000 1.025 335 L CB 0.587 42.328 42.059 -0.531 0.000 1.413 335 L HN -0.152 nan 8.230 nan 0.000 0.593 336 K N 0.405 120.806 120.400 0.001 0.000 2.147 336 K HA -0.077 4.243 4.320 0.000 0.000 0.205 336 K C 1.812 178.447 176.600 0.058 0.000 1.049 336 K CA 1.123 57.435 56.287 0.042 0.000 0.936 336 K CB 0.171 32.686 32.500 0.024 0.000 0.722 336 K HN 0.188 nan 8.250 nan 0.000 0.446 337 I N 1.160 121.756 120.570 0.043 0.000 2.252 337 I HA -0.170 4.000 4.170 0.000 0.000 0.245 337 I C 2.481 178.660 176.117 0.102 0.000 1.102 337 I CA 1.171 62.503 61.300 0.055 0.000 1.385 337 I CB -1.513 36.504 38.000 0.029 0.000 1.064 337 I HN 0.072 nan 8.210 nan 0.000 0.414 338 A N 0.702 123.590 122.820 0.114 0.000 1.908 338 A HA -0.229 4.091 4.320 0.000 0.000 0.218 338 A C 2.266 179.968 177.584 0.196 0.000 1.181 338 A CA 1.778 53.918 52.037 0.172 0.000 0.627 338 A CB -0.681 18.422 19.000 0.172 0.000 0.818 338 A HN 0.485 nan 8.150 nan 0.000 0.445 339 E N -0.343 119.973 120.200 0.193 0.000 2.077 339 E HA -0.102 4.248 4.350 0.000 0.000 0.193 339 E C 2.340 179.015 176.600 0.125 0.000 0.989 339 E CA 1.018 57.513 56.400 0.159 0.000 0.800 339 E CB -0.306 29.485 29.700 0.152 0.000 0.746 339 E HN 0.630 nan 8.360 nan 0.000 0.452 340 A N 0.670 123.558 122.820 0.114 0.000 1.877 340 A HA -0.208 4.112 4.320 0.000 0.000 0.216 340 A C 2.418 180.081 177.584 0.132 0.000 1.186 340 A CA 1.327 53.424 52.037 0.100 0.000 0.620 340 A CB -0.886 18.161 19.000 0.078 0.000 0.822 340 A HN 0.384 nan 8.150 nan 0.000 0.443 341 C N -1.000 118.407 119.300 0.178 0.000 2.429 341 C HA 0.025 4.485 4.460 0.000 0.000 0.277 341 C C 2.978 178.096 174.990 0.213 0.000 1.262 341 C CA 0.520 59.695 59.018 0.261 0.000 1.733 341 C CB -1.638 26.345 27.740 0.404 0.000 2.010 341 C HN 0.711 nan 8.230 nan 0.000 0.483 342 G N 0.194 109.109 108.800 0.193 0.000 2.422 342 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 342 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 342 G C 1.660 176.649 174.900 0.148 0.000 1.146 342 G CA 1.260 46.470 45.100 0.184 0.000 0.769 342 G HN 0.409 nan 8.290 nan 0.000 0.547 343 V N 2.212 122.197 119.914 0.119 0.000 2.307 343 V HA -0.103 4.017 4.120 0.000 0.000 0.245 343 V C 2.399 178.540 176.094 0.077 0.000 1.045 343 V CA 2.318 64.670 62.300 0.086 0.000 1.024 343 V CB -0.253 31.611 31.823 0.069 0.000 0.651 343 V HN 0.665 nan 8.190 nan 0.000 0.449 344 D N -0.175 120.277 120.400 0.087 0.000 2.369 344 D HA 0.130 4.770 4.640 0.000 0.000 0.211 344 D C 0.999 177.341 176.300 0.070 0.000 1.077 344 D CA 0.373 54.417 54.000 0.074 0.000 0.842 344 D CB -0.243 40.601 40.800 0.074 0.000 0.947 344 D HN 0.309 nan 8.370 nan 0.000 0.509 345 G N 0.682 109.525 108.800 0.072 0.000 2.380 345 G HA2 0.447 4.407 3.960 0.000 0.000 0.262 345 G HA3 0.447 4.407 3.960 0.000 0.000 0.262 345 G C -0.984 173.866 174.900 -0.083 0.000 1.243 345 G CA -0.415 44.691 45.100 0.010 0.000 0.865 345 G HN 0.252 nan 8.290 nan 0.000 0.513 346 L N 1.839 122.981 121.223 -0.134 0.000 2.406 346 L HA 0.423 4.763 4.340 0.000 0.000 0.272 346 L C -0.524 176.191 176.870 -0.258 0.000 0.980 346 L CA -0.813 53.931 54.840 -0.160 0.000 0.831 346 L CB 1.644 43.652 42.059 -0.084 0.000 1.253 346 L HN 0.567 nan 8.230 nan 0.000 0.406 347 N N 5.279 123.783 118.700 -0.326 0.000 2.444 347 N HA 0.547 5.287 4.740 0.000 0.000 0.271 347 N C -0.985 174.380 175.510 -0.242 0.000 1.069 347 N CA -0.420 52.391 53.050 -0.398 0.000 0.965 347 N CB 1.033 39.224 38.487 -0.495 0.000 1.092 347 N HN 0.496 nan 8.380 nan 0.000 0.476 348 L N 3.045 124.154 121.223 -0.190 0.000 2.352 348 L HA 0.530 4.870 4.340 0.000 0.000 0.269 348 L C -2.102 174.745 176.870 -0.039 0.000 1.034 348 L CA -2.337 52.440 54.840 -0.105 0.000 0.806 348 L CB 1.220 43.169 42.059 -0.183 0.000 1.244 348 L HN 0.251 nan 8.230 nan 0.000 0.447 349 P HA 0.008 nan 4.420 nan 0.000 0.262 349 P C -1.189 176.193 177.300 0.136 0.000 1.182 349 P CA 0.356 63.507 63.100 0.085 0.000 0.761 349 P CB 0.334 32.087 31.700 0.088 0.000 0.795 350 T N 2.193 116.792 114.554 0.074 0.000 3.578 350 T HA 0.526 4.876 4.350 0.000 0.000 0.329 350 T C -0.900 173.866 174.700 0.109 0.000 0.913 350 T CA -0.783 61.373 62.100 0.093 0.000 1.029 350 T CB 0.418 69.368 68.868 0.137 0.000 1.045 350 T HN 0.708 nan 8.240 nan 0.000 0.460 351 H N -0.196 118.930 119.070 0.093 0.000 2.987 351 H HA 0.744 5.300 4.556 0.000 0.000 0.316 351 H C 0.682 176.062 175.328 0.087 0.000 1.380 351 H CA -0.590 55.511 56.048 0.088 0.000 1.160 351 H CB 0.487 30.286 29.762 0.062 0.000 1.865 351 H HN 0.377 nan 8.280 nan 0.000 0.521 352 A N 0.958 123.935 122.820 0.262 0.000 2.125 352 A HA 0.093 4.413 4.320 0.000 0.000 0.219 352 A C 2.047 179.748 177.584 0.196 0.000 1.156 352 A CA 1.430 53.584 52.037 0.195 0.000 0.671 352 A CB -1.171 17.966 19.000 0.228 0.000 0.794 352 A HN 0.951 nan 8.150 nan 0.000 0.459 353 G N -0.852 108.165 108.800 0.361 0.000 2.985 353 G HA2 0.343 4.303 3.960 0.000 0.000 0.209 353 G HA3 0.343 4.303 3.960 0.000 0.000 0.209 353 G C 0.444 175.419 174.900 0.125 0.000 1.165 353 G CA -0.320 44.940 45.100 0.266 0.000 0.776 353 G HN 0.403 nan 8.290 nan 0.000 0.541 354 L N 2.297 123.465 121.223 -0.093 0.000 2.367 354 L HA 0.332 4.672 4.340 0.000 0.000 0.275 354 L C 1.038 177.956 176.870 0.080 0.000 1.129 354 L CA -0.576 54.199 54.840 -0.110 0.000 0.839 354 L CB 1.030 42.927 42.059 -0.270 0.000 1.133 354 L HN 0.076 nan 8.230 nan 0.000 0.453 355 T N -2.133 112.426 114.554 0.009 0.000 2.927 355 T HA 0.152 4.502 4.350 0.000 0.000 0.281 355 T C 0.837 175.292 174.700 -0.409 0.000 0.998 355 T CA -0.746 61.315 62.100 -0.065 0.000 1.019 355 T CB 1.715 70.512 68.868 -0.118 0.000 1.061 355 T HN 0.723 nan 8.240 nan 0.000 0.518 356 E N 0.434 120.000 120.200 -1.057 0.000 2.153 356 E HA -0.149 4.201 4.350 0.000 0.000 0.194 356 E C 2.201 178.357 176.600 -0.741 0.000 0.988 356 E CA 1.149 56.596 56.400 -1.587 0.000 0.811 356 E CB -0.487 28.139 29.700 -1.790 0.000 0.746 356 E HN 0.798 nan 8.360 nan 0.000 0.466 357 A N 1.209 123.744 122.820 -0.476 0.000 1.898 357 A HA -0.193 4.128 4.320 0.000 0.000 0.216 357 A C 1.790 179.228 177.584 -0.243 0.000 1.181 357 A CA 1.661 53.517 52.037 -0.301 0.000 0.620 357 A CB -0.424 18.451 19.000 -0.208 0.000 0.819 357 A HN 0.245 nan 8.150 nan 0.000 0.442 358 D N 0.266 120.532 120.400 -0.223 0.000 2.104 358 D HA -0.154 4.487 4.640 0.000 0.000 0.194 358 D C 1.837 178.020 176.300 -0.195 0.000 0.994 358 D CA 1.217 55.119 54.000 -0.162 0.000 0.830 358 D CB -0.277 40.443 40.800 -0.133 0.000 0.959 358 D HN 0.342 nan 8.370 nan 0.000 0.452 359 I N 1.375 121.769 120.570 -0.294 0.000 2.252 359 I HA -0.171 3.999 4.170 0.000 0.000 0.245 359 I C 1.821 177.772 176.117 -0.278 0.000 1.102 359 I CA 0.991 62.071 61.300 -0.367 0.000 1.385 359 I CB -1.088 36.604 38.000 -0.513 0.000 1.064 359 I HN -0.067 nan 8.210 nan 0.000 0.414 360 D N 0.634 120.866 120.400 -0.280 0.000 2.133 360 D HA -0.226 4.414 4.640 0.000 0.000 0.195 360 D C 2.319 178.543 176.300 -0.127 0.000 0.997 360 D CA 1.171 55.051 54.000 -0.199 0.000 0.840 360 D CB -0.196 40.479 40.800 -0.209 0.000 0.947 360 D HN 0.281 nan 8.370 nan 0.000 0.452 361 R N 0.459 120.885 120.500 -0.122 0.000 2.073 361 R HA -0.107 4.233 4.340 0.000 0.000 0.234 361 R C 2.235 178.506 176.300 -0.048 0.000 1.134 361 R CA 0.988 57.042 56.100 -0.077 0.000 0.952 361 R CB -0.238 30.017 30.300 -0.075 0.000 0.850 361 R HN 0.007 nan 8.270 nan 0.000 0.433 362 V N 0.981 120.868 119.914 -0.045 0.000 2.343 362 V HA -0.254 3.866 4.120 0.000 0.000 0.247 362 V C 2.269 178.378 176.094 0.025 0.000 1.051 362 V CA 1.898 64.204 62.300 0.010 0.000 1.036 362 V CB -0.341 31.516 31.823 0.056 0.000 0.654 362 V HN 0.340 nan 8.190 nan 0.000 0.451 363 I N 0.247 120.822 120.570 0.008 0.000 2.315 363 I HA -0.205 3.966 4.170 0.000 0.000 0.248 363 I C 2.564 178.683 176.117 0.004 0.000 1.117 363 I CA 1.359 62.673 61.300 0.022 0.000 1.404 363 I CB -0.463 37.540 38.000 0.006 0.000 1.071 363 I HN 0.267 nan 8.210 nan 0.000 0.419 364 A N 0.526 123.335 122.820 -0.017 0.000 1.898 364 A HA -0.126 4.194 4.320 0.000 0.000 0.216 364 A C 2.537 180.117 177.584 -0.008 0.000 1.181 364 A CA 1.659 53.685 52.037 -0.017 0.000 0.620 364 A CB -0.832 18.150 19.000 -0.031 0.000 0.819 364 A HN 0.404 nan 8.150 nan 0.000 0.442 365 A N -0.173 122.643 122.820 -0.006 0.000 1.902 365 A HA -0.069 4.252 4.320 0.000 0.000 0.217 365 A C 2.171 179.759 177.584 0.007 0.000 1.181 365 A CA 1.531 53.568 52.037 0.000 0.000 0.623 365 A CB -0.612 18.389 19.000 0.001 0.000 0.818 365 A HN 0.472 nan 8.150 nan 0.000 0.443 366 L N -0.648 120.584 121.223 0.015 0.000 2.083 366 L HA -0.198 4.143 4.340 0.000 0.000 0.209 366 L C 2.426 179.306 176.870 0.017 0.000 1.083 366 L CA 1.709 56.561 54.840 0.020 0.000 0.752 366 L CB -0.583 41.496 42.059 0.034 0.000 0.899 366 L HN 0.495 nan 8.230 nan 0.000 0.433 367 D N -0.187 120.222 120.400 0.014 0.000 2.123 367 D HA -0.295 4.345 4.640 0.000 0.000 0.196 367 D C 2.188 178.493 176.300 0.007 0.000 0.992 367 D CA 1.585 55.591 54.000 0.010 0.000 0.833 367 D CB 0.076 40.878 40.800 0.005 0.000 0.954 367 D HN 0.294 nan 8.370 nan 0.000 0.455 368 Q N -0.282 119.520 119.800 0.004 0.000 2.046 368 Q HA -0.125 4.216 4.340 0.000 0.000 0.200 368 Q C 2.136 178.139 176.000 0.005 0.000 0.975 368 Q CA 2.108 57.913 55.803 0.003 0.000 0.836 368 Q CB -0.020 28.718 28.738 -0.000 0.000 0.896 368 Q HN 0.357 nan 8.270 nan 0.000 0.428 369 V N -1.643 118.276 119.914 0.007 0.000 3.406 369 V HA 0.205 4.325 4.120 0.000 0.000 0.263 369 V C 0.892 176.992 176.094 0.010 0.000 1.172 369 V CA 0.233 62.538 62.300 0.008 0.000 1.140 369 V CB -0.199 31.629 31.823 0.008 0.000 0.784 369 V HN 0.166 nan 8.190 nan 0.000 0.467 370 L N 3.608 124.838 121.223 0.012 0.000 2.375 370 L HA 0.446 4.786 4.340 0.000 0.000 0.276 370 L C -0.010 176.868 176.870 0.013 0.000 1.162 370 L CA -0.220 54.629 54.840 0.015 0.000 0.991 370 L CB 0.515 42.586 42.059 0.019 0.000 1.315 370 L HN 0.403 nan 8.230 nan 0.000 0.431 371 V N 0.000 119.921 119.914 0.012 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 0.011 0.000 1.235 371 V CB 0.000 31.828 31.823 0.009 0.000 1.184 371 V HN 0.000 nan 8.190 nan 0.000 0.556