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 3dr7_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 0.000 176.867 176.870 -0.006 0.000 1.165 4 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 4 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 5 P HA 0.431 nan 4.420 nan 0.000 0.275 5 P C -0.350 176.954 177.300 0.005 0.000 1.228 5 P CA -0.342 62.758 63.100 0.001 0.000 0.786 5 P CB 0.824 32.525 31.700 0.002 0.000 0.927 6 R N 1.185 121.692 120.500 0.012 0.000 2.441 6 R HA 0.407 4.747 4.340 0.000 0.000 0.284 6 R C 0.094 176.413 176.300 0.032 0.000 1.070 6 R CA -0.584 55.527 56.100 0.018 0.000 1.047 6 R CB 0.436 30.747 30.300 0.019 0.000 1.016 6 R HN 0.489 nan 8.270 nan 0.000 0.477 7 I N 1.734 122.326 120.570 0.036 0.000 2.325 7 I HA 0.086 4.256 4.170 0.000 0.000 0.291 7 I C 0.149 176.314 176.117 0.081 0.000 1.019 7 I CA 0.138 61.476 61.300 0.062 0.000 1.302 7 I CB 1.590 39.611 38.000 0.036 0.000 1.401 7 I HN 0.506 nan 8.210 nan 0.000 0.485 8 S N 4.250 120.025 115.700 0.125 0.000 2.616 8 S HA 0.163 4.633 4.470 0.000 0.000 0.277 8 S C 0.934 175.626 174.600 0.152 0.000 1.234 8 S CA -0.663 57.593 58.200 0.094 0.000 1.028 8 S CB 2.216 65.431 63.200 0.026 0.000 0.988 8 S HN 0.517 nan 8.310 nan 0.000 0.522 9 V N 1.314 121.282 119.914 0.090 0.000 2.515 9 V HA 0.122 4.242 4.120 0.000 0.000 0.250 9 V C 0.659 176.832 176.094 0.132 0.000 1.058 9 V CA 2.099 64.444 62.300 0.076 0.000 1.064 9 V CB -0.256 31.569 31.823 0.003 0.000 0.675 9 V HN 0.923 nan 8.190 nan 0.000 0.461 10 A N -1.805 121.061 122.820 0.076 0.000 2.602 10 A HA 0.923 5.243 4.320 0.000 0.000 0.290 10 A C -0.962 176.450 177.584 -0.287 0.000 1.114 10 A CA -0.015 52.020 52.037 -0.003 0.000 0.683 10 A CB 1.687 20.721 19.000 0.057 0.000 1.281 10 A HN 1.282 nan 8.150 nan 0.000 0.416 11 A N 0.350 122.955 122.820 -0.360 0.000 2.585 11 A HA 0.727 5.047 4.320 0.000 0.000 0.299 11 A C -3.369 174.103 177.584 -0.186 0.000 1.047 11 A CA -0.872 50.948 52.037 -0.361 0.000 0.723 11 A CB 0.483 19.109 19.000 -0.623 0.000 1.275 11 A HN 0.576 nan 8.150 nan 0.000 0.408 12 P HA 0.484 nan 4.420 nan 0.000 0.275 12 P C -0.590 176.691 177.300 -0.032 0.000 1.227 12 P CA -0.165 62.889 63.100 -0.076 0.000 0.781 12 P CB 0.552 32.195 31.700 -0.095 0.000 0.906 13 R N 2.943 123.456 120.500 0.021 0.000 2.335 13 R HA 0.315 4.655 4.340 0.000 0.000 0.302 13 R C -0.416 175.956 176.300 0.120 0.000 1.147 13 R CA -0.392 55.773 56.100 0.109 0.000 1.111 13 R CB -0.226 30.212 30.300 0.230 0.000 1.122 13 R HN 0.481 nan 8.270 nan 0.000 0.557 14 L N 4.875 126.121 121.223 0.039 0.000 2.583 14 L HA 0.151 4.491 4.340 0.000 0.000 0.239 14 L C 0.367 177.243 176.870 0.010 0.000 1.347 14 L CA -0.152 54.696 54.840 0.013 0.000 1.246 14 L CB 0.004 42.043 42.059 -0.034 0.000 1.496 14 L HN 0.544 nan 8.230 nan 0.000 0.413 15 D N -0.725 119.703 120.400 0.046 0.000 2.491 15 D HA 0.170 4.810 4.640 0.000 0.000 0.228 15 D C 0.697 176.972 176.300 -0.042 0.000 1.183 15 D CA -0.173 53.826 54.000 -0.002 0.000 0.827 15 D CB 0.731 41.532 40.800 0.002 0.000 0.989 15 D HN 0.313 nan 8.370 nan 0.000 0.494 16 G N -0.017 108.750 108.800 -0.054 0.000 3.302 16 G HA2 0.105 4.065 3.960 0.000 0.000 0.170 16 G HA3 0.105 4.065 3.960 0.000 0.000 0.170 16 G C 0.465 175.255 174.900 -0.185 0.000 1.119 16 G CA -0.575 44.463 45.100 -0.103 0.000 0.826 16 G HN 0.066 nan 8.290 nan 0.000 0.646 17 N N 0.477 118.984 118.700 -0.322 0.000 2.313 17 N HA 0.082 4.822 4.740 0.000 0.000 0.207 17 N C 1.408 176.506 175.510 -0.685 0.000 1.141 17 N CA 0.126 52.820 53.050 -0.592 0.000 0.830 17 N CB 0.872 38.728 38.487 -1.051 0.000 1.008 17 N HN 0.428 nan 8.380 nan 0.000 0.481 18 E N 1.094 121.068 120.200 -0.377 0.000 2.049 18 E HA -0.184 4.166 4.350 0.000 0.000 0.198 18 E C 1.935 178.414 176.600 -0.202 0.000 1.007 18 E CA 1.167 57.413 56.400 -0.257 0.000 0.809 18 E CB -0.040 29.562 29.700 -0.162 0.000 0.749 18 E HN 0.275 nan 8.360 nan 0.000 0.450 19 R N 0.453 120.854 120.500 -0.164 0.000 2.083 19 R HA -0.208 4.132 4.340 0.000 0.000 0.237 19 R C 2.033 178.284 176.300 -0.082 0.000 1.137 19 R CA 2.017 58.055 56.100 -0.103 0.000 0.951 19 R CB -0.257 29.996 30.300 -0.078 0.000 0.851 19 R HN 0.298 nan 8.270 nan 0.000 0.434 20 D N -0.911 119.415 120.400 -0.123 0.000 2.097 20 D HA -0.226 4.414 4.640 0.000 0.000 0.195 20 D C 1.567 177.940 176.300 0.121 0.000 0.989 20 D CA 1.308 55.289 54.000 -0.031 0.000 0.827 20 D CB -0.167 40.588 40.800 -0.074 0.000 0.966 20 D HN 0.229 nan 8.370 nan 0.000 0.456 21 Y N 0.376 120.636 120.300 -0.067 0.000 2.181 21 Y HA -0.068 4.482 4.550 0.000 0.000 0.288 21 Y C 2.684 178.434 175.900 -0.251 0.000 1.146 21 Y CA 0.356 58.355 58.100 -0.167 0.000 1.164 21 Y CB -0.998 37.195 38.460 -0.445 0.000 0.982 21 Y HN 0.001 nan 8.280 nan 0.000 0.515 22 V N -0.039 119.844 119.914 -0.052 0.000 2.358 22 V HA -0.276 3.844 4.120 0.000 0.000 0.246 22 V C 2.501 178.600 176.094 0.009 0.000 1.047 22 V CA 1.366 63.623 62.300 -0.070 0.000 1.035 22 V CB -0.815 30.961 31.823 -0.078 0.000 0.658 22 V HN 0.328 nan 8.190 nan 0.000 0.452 23 L N -0.065 121.177 121.223 0.031 0.000 2.131 23 L HA -0.213 4.127 4.340 0.000 0.000 0.210 23 L C 2.608 179.535 176.870 0.095 0.000 1.092 23 L CA 1.902 56.772 54.840 0.050 0.000 0.759 23 L CB -0.513 41.571 42.059 0.042 0.000 0.903 23 L HN 0.497 nan 8.230 nan 0.000 0.435 24 E N -0.162 120.130 120.200 0.154 0.000 2.058 24 E HA -0.269 4.081 4.350 0.000 0.000 0.194 24 E C 2.347 179.086 176.600 0.232 0.000 0.997 24 E CA 1.990 58.523 56.400 0.220 0.000 0.801 24 E CB -0.047 29.866 29.700 0.355 0.000 0.746 24 E HN 0.542 nan 8.360 nan 0.000 0.450 25 C N 0.736 120.178 119.300 0.238 0.000 2.413 25 C HA -0.155 4.305 4.460 0.000 0.000 0.276 25 C C 2.704 177.778 174.990 0.140 0.000 1.248 25 C CA 0.687 59.848 59.018 0.238 0.000 1.742 25 C CB -0.766 27.067 27.740 0.155 0.000 2.017 25 C HN 0.568 nan 8.230 nan 0.000 0.481 26 M N 0.736 120.387 119.600 0.084 0.000 2.086 26 M HA -0.100 4.380 4.480 0.000 0.000 0.261 26 M C 1.720 178.038 176.300 0.031 0.000 1.067 26 M CA 1.701 57.025 55.300 0.041 0.000 1.116 26 M CB -1.637 30.979 32.600 0.027 0.000 1.348 26 M HN 0.328 nan 8.290 nan 0.000 0.407 27 D N -0.007 120.426 120.400 0.055 0.000 2.218 27 D HA -0.085 4.555 4.640 0.000 0.000 0.204 27 D C 1.902 178.228 176.300 0.044 0.000 0.976 27 D CA 1.787 55.815 54.000 0.046 0.000 0.853 27 D CB -0.229 40.608 40.800 0.063 0.000 0.939 27 D HN 0.488 nan 8.370 nan 0.000 0.481 28 T N -2.898 111.707 114.554 0.085 0.000 3.081 28 T HA 0.004 4.354 4.350 0.000 0.000 0.250 28 T C 1.269 175.910 174.700 -0.099 0.000 1.100 28 T CA 1.182 63.344 62.100 0.104 0.000 1.038 28 T CB -0.110 68.933 68.868 0.292 0.000 0.962 28 T HN 0.157 nan 8.240 nan 0.000 0.516 29 T N -2.651 111.815 114.554 -0.146 0.000 6.386 29 T HA -0.208 4.143 4.350 0.000 0.000 0.278 29 T C -0.237 174.154 174.700 -0.515 0.000 2.163 29 T CA 0.840 62.744 62.100 -0.327 0.000 3.541 29 T CB -2.833 65.793 68.868 -0.404 0.000 1.383 29 T HN 0.724 nan 8.240 nan 0.000 1.186 30 W N 1.866 123.204 121.300 0.064 0.000 2.318 30 W HA 0.648 5.308 4.660 -0.000 0.000 0.362 30 W C 1.579 178.148 176.519 0.083 0.000 0.978 30 W CA -0.740 56.648 57.345 0.072 0.000 1.509 30 W CB 0.207 29.714 29.460 0.078 0.000 1.437 30 W HN 0.528 nan 8.180 nan 0.000 0.361 31 I N -0.411 120.263 120.570 0.173 0.000 4.227 31 I HA 0.200 4.370 4.170 0.000 0.000 0.334 31 I C 1.357 177.561 176.117 0.145 0.000 1.341 31 I CA -0.169 61.212 61.300 0.135 0.000 1.123 31 I CB -0.163 37.872 38.000 0.058 0.000 1.097 31 I HN 0.119 nan 8.210 nan 0.000 0.399 32 S N 1.634 117.445 115.700 0.184 0.000 2.481 32 S HA 0.215 4.685 4.470 0.000 0.000 0.267 32 S C 1.269 175.980 174.600 0.185 0.000 1.174 32 S CA 0.255 58.557 58.200 0.170 0.000 1.027 32 S CB 0.249 63.555 63.200 0.177 0.000 1.117 32 S HN 0.398 nan 8.310 nan 0.000 0.495 33 S N -0.708 115.094 115.700 0.170 0.000 2.671 33 S HA 0.286 4.756 4.470 0.000 0.000 0.220 33 S C 0.009 174.701 174.600 0.154 0.000 0.951 33 S CA -0.545 57.749 58.200 0.157 0.000 0.932 33 S CB -0.665 62.620 63.200 0.143 0.000 0.777 33 S HN 0.489 nan 8.310 nan 0.000 0.508 34 V N 1.647 121.678 119.914 0.195 0.000 2.384 34 V HA 0.830 4.950 4.120 0.000 0.000 0.287 34 V C 0.498 176.684 176.094 0.153 0.000 1.020 34 V CA 0.256 62.643 62.300 0.146 0.000 0.850 34 V CB 0.734 32.689 31.823 0.219 0.000 0.987 34 V HN 0.639 nan 8.190 nan 0.000 0.436 35 G N 4.015 112.801 108.800 -0.023 0.000 2.340 35 G HA2 0.225 4.185 3.960 0.000 0.000 0.300 35 G HA3 0.225 4.185 3.960 0.000 0.000 0.300 35 G C -0.333 174.526 174.900 -0.068 0.000 1.488 35 G CA -0.759 44.311 45.100 -0.050 0.000 0.878 35 G HN 0.483 nan 8.290 nan 0.000 0.618 36 R N -0.449 119.961 120.500 -0.151 0.000 2.193 36 R HA 0.207 4.547 4.340 0.000 0.000 0.213 36 R C 1.929 178.137 176.300 -0.153 0.000 1.055 36 R CA 1.088 57.065 56.100 -0.205 0.000 0.995 36 R CB -0.221 29.872 30.300 -0.345 0.000 0.893 36 R HN 0.464 nan 8.270 nan 0.000 0.459 37 F N 0.030 119.963 119.950 -0.030 0.000 2.365 37 F HA -0.082 4.445 4.527 0.000 0.000 0.300 37 F C 1.724 177.560 175.800 0.060 0.000 1.090 37 F CA 0.815 58.801 58.000 -0.023 0.000 1.408 37 F CB -0.109 38.860 39.000 -0.052 0.000 1.060 37 F HN -0.027 nan 8.300 nan 0.000 0.534 38 I N -0.834 119.878 120.570 0.237 0.000 2.113 38 I HA -0.274 3.896 4.170 0.000 0.000 0.238 38 I C 2.248 178.467 176.117 0.170 0.000 1.070 38 I CA 1.149 62.578 61.300 0.215 0.000 1.332 38 I CB -0.755 37.340 38.000 0.158 0.000 1.044 38 I HN -0.151 nan 8.210 nan 0.000 0.402 39 V N 0.249 120.219 119.914 0.095 0.000 2.667 39 V HA -0.205 3.916 4.120 0.000 0.000 0.252 39 V C 2.349 178.490 176.094 0.078 0.000 1.065 39 V CA 1.537 63.876 62.300 0.066 0.000 1.083 39 V CB -0.616 31.223 31.823 0.026 0.000 0.692 39 V HN 0.405 nan 8.190 nan 0.000 0.468 40 E N -0.518 119.732 120.200 0.083 0.000 2.072 40 E HA -0.216 4.134 4.350 0.000 0.000 0.191 40 E C 2.081 178.808 176.600 0.212 0.000 0.985 40 E CA 1.412 57.868 56.400 0.093 0.000 0.801 40 E CB -0.153 29.562 29.700 0.024 0.000 0.750 40 E HN 0.580 nan 8.360 nan 0.000 0.452 41 F N 2.287 122.278 119.950 0.068 0.000 2.146 41 F HA -0.105 4.423 4.527 0.000 0.000 0.298 41 F C 1.854 177.705 175.800 0.085 0.000 1.096 41 F CA 1.406 59.442 58.000 0.060 0.000 1.275 41 F CB -0.299 38.712 39.000 0.018 0.000 1.008 41 F HN -0.056 nan 8.300 nan 0.000 0.480 42 E N -0.064 120.146 120.200 0.016 0.000 2.085 42 E HA -0.262 4.088 4.350 0.000 0.000 0.194 42 E C 2.115 178.739 176.600 0.039 0.000 0.994 42 E CA 1.475 57.830 56.400 -0.075 0.000 0.801 42 E CB -0.139 29.564 29.700 0.004 0.000 0.743 42 E HN 0.166 nan 8.360 nan 0.000 0.453 43 K N 0.587 121.034 120.400 0.077 0.000 2.057 43 K HA -0.071 4.249 4.320 0.000 0.000 0.206 43 K C 1.835 178.495 176.600 0.100 0.000 1.050 43 K CA 1.193 57.528 56.287 0.079 0.000 0.935 43 K CB -0.349 32.189 32.500 0.063 0.000 0.715 43 K HN 0.121 nan 8.250 nan 0.000 0.439 44 A N -0.367 122.538 122.820 0.141 0.000 1.902 44 A HA -0.151 4.169 4.320 0.000 0.000 0.217 44 A C 2.162 179.850 177.584 0.174 0.000 1.181 44 A CA 1.356 53.490 52.037 0.162 0.000 0.623 44 A CB -0.789 18.343 19.000 0.219 0.000 0.818 44 A HN 0.353 nan 8.150 nan 0.000 0.443 45 F N 0.682 120.622 119.950 -0.017 0.000 2.113 45 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 45 F C 2.615 178.409 175.800 -0.009 0.000 1.103 45 F CA 1.160 59.117 58.000 -0.071 0.000 1.248 45 F CB -0.335 38.459 39.000 -0.343 0.000 0.999 45 F HN 0.256 nan 8.300 nan 0.000 0.475 46 A N 0.024 122.938 122.820 0.158 0.000 1.908 46 A HA -0.232 4.088 4.320 0.000 0.000 0.218 46 A C 1.945 179.529 177.584 0.001 0.000 1.181 46 A CA 2.162 54.243 52.037 0.073 0.000 0.627 46 A CB -1.019 18.024 19.000 0.072 0.000 0.818 46 A HN 0.425 nan 8.150 nan 0.000 0.445 47 D N -1.677 118.739 120.400 0.027 0.000 2.097 47 D HA -0.160 4.480 4.640 0.000 0.000 0.195 47 D C 1.692 177.994 176.300 0.004 0.000 0.989 47 D CA 1.546 55.556 54.000 0.016 0.000 0.827 47 D CB -0.593 40.235 40.800 0.047 0.000 0.966 47 D HN 0.567 nan 8.370 nan 0.000 0.456 48 Y N 1.066 121.281 120.300 -0.142 0.000 2.151 48 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 48 Y C 2.155 177.912 175.900 -0.238 0.000 1.166 48 Y CA 0.946 58.925 58.100 -0.201 0.000 1.163 48 Y CB -0.382 37.891 38.460 -0.313 0.000 0.974 48 Y HN 0.006 nan 8.280 nan 0.000 0.511 49 C N 0.029 119.135 119.300 -0.323 0.000 2.562 49 C HA 0.324 4.784 4.460 0.000 0.000 0.266 49 C C 1.776 176.662 174.990 -0.173 0.000 1.382 49 C CA 0.821 59.650 59.018 -0.315 0.000 1.742 49 C CB -1.275 26.319 27.740 -0.243 0.000 1.812 49 C HN 0.893 nan 8.230 nan 0.000 0.559 50 G N 1.146 109.864 108.800 -0.137 0.000 2.198 50 G HA2 -0.153 3.807 3.960 0.000 0.000 0.257 50 G HA3 -0.153 3.807 3.960 0.000 0.000 0.257 50 G C -0.025 174.845 174.900 -0.050 0.000 1.042 50 G CA 0.590 45.640 45.100 -0.085 0.000 0.791 50 G HN 0.982 nan 8.290 nan 0.000 0.502 51 V N -4.475 115.416 119.914 -0.039 0.000 3.113 51 V HA 0.802 4.922 4.120 0.000 0.000 0.316 51 V C 1.242 177.292 176.094 -0.072 0.000 1.125 51 V CA -0.375 61.910 62.300 -0.026 0.000 1.026 51 V CB 1.591 33.435 31.823 0.036 0.000 1.080 51 V HN 0.052 nan 8.190 nan 0.000 0.444 52 K N -0.681 119.620 120.400 -0.165 0.000 2.116 52 K HA 0.185 4.505 4.320 0.000 0.000 0.203 52 K C 0.232 176.562 176.600 -0.449 0.000 1.052 52 K CA 1.053 57.110 56.287 -0.384 0.000 0.952 52 K CB -0.076 32.039 32.500 -0.642 0.000 0.729 52 K HN 0.779 nan 8.250 nan 0.000 0.446 53 H N -1.367 117.737 119.070 0.057 0.000 2.768 53 H HA 0.588 5.144 4.556 0.000 0.000 0.371 53 H C -1.234 174.147 175.328 0.087 0.000 1.151 53 H CA -1.110 54.976 56.048 0.062 0.000 1.165 53 H CB 2.080 31.876 29.762 0.056 0.000 1.722 53 H HN 0.018 nan 8.280 nan 0.000 0.543 54 A N 2.621 125.563 122.820 0.204 0.000 2.381 54 A HA 0.572 4.892 4.320 0.000 0.000 0.299 54 A C -1.091 176.546 177.584 0.089 0.000 1.049 54 A CA -0.583 51.545 52.037 0.152 0.000 0.715 54 A CB 0.625 19.710 19.000 0.142 0.000 1.222 54 A HN 0.426 nan 8.150 nan 0.000 0.428 55 I N 2.425 123.038 120.570 0.072 0.000 2.405 55 I HA 0.468 4.638 4.170 0.000 0.000 0.280 55 I C 0.775 176.913 176.117 0.035 0.000 1.027 55 I CA -0.133 61.201 61.300 0.057 0.000 1.161 55 I CB 1.517 39.559 38.000 0.071 0.000 1.300 55 I HN 0.720 nan 8.210 nan 0.000 0.463 56 A N 5.263 128.097 122.820 0.023 0.000 2.520 56 A HA 0.472 4.792 4.320 0.000 0.000 0.245 56 A C -0.053 177.594 177.584 0.105 0.000 1.072 56 A CA 0.140 52.210 52.037 0.055 0.000 0.761 56 A CB -0.138 18.921 19.000 0.099 0.000 1.004 56 A HN 0.788 nan 8.150 nan 0.000 0.499 57 C N 0.701 120.068 119.300 0.111 0.000 3.154 57 C HA 0.390 4.850 4.460 0.000 0.000 0.312 57 C C 1.706 176.758 174.990 0.102 0.000 1.349 57 C CA -0.394 58.683 59.018 0.099 0.000 1.518 57 C CB 1.761 29.514 27.740 0.022 0.000 1.934 57 C HN 1.033 nan 8.230 nan 0.000 0.462 58 N N 0.721 119.469 118.700 0.079 0.000 2.550 58 N HA -0.057 4.683 4.740 0.000 0.000 0.186 58 N C -0.116 175.425 175.510 0.052 0.000 1.110 58 N CA 0.611 53.711 53.050 0.083 0.000 0.912 58 N CB -0.183 38.366 38.487 0.103 0.000 0.968 58 N HN 0.874 nan 8.380 nan 0.000 0.448 59 N N -3.254 115.439 118.700 -0.012 0.000 3.533 59 N HA 0.134 4.874 4.740 0.000 0.000 0.229 59 N C 0.149 175.592 175.510 -0.111 0.000 1.418 59 N CA -0.537 52.494 53.050 -0.030 0.000 0.880 59 N CB 0.530 39.008 38.487 -0.014 0.000 1.415 59 N HN -0.121 nan 8.380 nan 0.000 0.491 60 G N -1.214 107.505 108.800 -0.136 0.000 2.598 60 G HA2 -0.062 3.898 3.960 0.000 0.000 0.215 60 G HA3 -0.062 3.898 3.960 0.000 0.000 0.215 60 G C 0.551 175.362 174.900 -0.148 0.000 1.131 60 G CA 1.232 46.225 45.100 -0.178 0.000 0.785 60 G HN 0.598 nan 8.290 nan 0.000 0.539 61 T N 0.886 115.368 114.554 -0.119 0.000 2.809 61 T HA -0.105 4.245 4.350 0.000 0.000 0.260 61 T C 2.874 177.503 174.700 -0.119 0.000 1.039 61 T CA 1.872 63.923 62.100 -0.082 0.000 1.141 61 T CB -0.453 68.403 68.868 -0.020 0.000 0.869 61 T HN 0.510 nan 8.240 nan 0.000 0.437 62 T N 1.006 115.399 114.554 -0.268 0.000 2.915 62 T HA 0.114 4.465 4.350 0.000 0.000 0.269 62 T C 2.240 176.702 174.700 -0.396 0.000 1.071 62 T CA 1.003 62.746 62.100 -0.595 0.000 1.132 62 T CB -0.510 67.623 68.868 -1.225 0.000 0.878 62 T HN 0.287 nan 8.240 nan 0.000 0.479 63 A N 1.877 124.560 122.820 -0.228 0.000 1.883 63 A HA 0.076 4.396 4.320 0.000 0.000 0.217 63 A C 2.429 179.963 177.584 -0.084 0.000 1.186 63 A CA 1.560 53.525 52.037 -0.120 0.000 0.624 63 A CB -1.039 17.893 19.000 -0.114 0.000 0.822 63 A HN 0.534 nan 8.150 nan 0.000 0.444 64 L N -1.651 119.514 121.223 -0.096 0.000 1.994 64 L HA -0.244 4.096 4.340 0.000 0.000 0.208 64 L C 2.691 179.573 176.870 0.020 0.000 1.071 64 L CA 1.954 56.752 54.840 -0.069 0.000 0.745 64 L CB -0.698 41.294 42.059 -0.111 0.000 0.892 64 L HN 0.674 nan 8.230 nan 0.000 0.431 65 H N -0.368 118.662 119.070 -0.067 0.000 2.352 65 H HA -0.245 4.311 4.556 0.000 0.000 0.299 65 H C 2.294 177.642 175.328 0.033 0.000 1.097 65 H CA 1.748 57.806 56.048 0.016 0.000 1.311 65 H CB 0.214 30.018 29.762 0.070 0.000 1.377 65 H HN 0.194 nan 8.280 nan 0.000 0.504 66 L N 1.151 122.356 121.223 -0.030 0.000 2.012 66 L HA -0.133 4.207 4.340 0.000 0.000 0.210 66 L C 2.687 179.578 176.870 0.035 0.000 1.073 66 L CA 2.010 56.858 54.840 0.013 0.000 0.748 66 L CB -0.977 41.174 42.059 0.153 0.000 0.891 66 L HN 0.351 nan 8.230 nan 0.000 0.431 67 A N -0.594 122.241 122.820 0.025 0.000 1.902 67 A HA -0.180 4.140 4.320 0.000 0.000 0.217 67 A C 2.261 179.860 177.584 0.025 0.000 1.181 67 A CA 2.099 54.149 52.037 0.022 0.000 0.623 67 A CB -0.955 18.045 19.000 -0.000 0.000 0.818 67 A HN 0.514 nan 8.150 nan 0.000 0.443 68 L N -0.698 120.543 121.223 0.031 0.000 2.093 68 L HA -0.124 4.216 4.340 0.000 0.000 0.208 68 L C 2.458 179.366 176.870 0.063 0.000 1.085 68 L CA 0.783 55.649 54.840 0.044 0.000 0.755 68 L CB -0.397 41.699 42.059 0.062 0.000 0.904 68 L HN 0.238 nan 8.230 nan 0.000 0.435 69 V N -0.091 119.864 119.914 0.069 0.000 2.427 69 V HA -0.223 3.897 4.120 0.000 0.000 0.248 69 V C 2.681 178.817 176.094 0.070 0.000 1.051 69 V CA 1.650 64.003 62.300 0.088 0.000 1.048 69 V CB -0.676 31.213 31.823 0.109 0.000 0.666 69 V HN 0.462 nan 8.190 nan 0.000 0.456 70 A N -0.641 122.215 122.820 0.061 0.000 1.969 70 A HA -0.131 4.189 4.320 0.000 0.000 0.218 70 A C 2.121 179.725 177.584 0.034 0.000 1.169 70 A CA 1.590 53.656 52.037 0.047 0.000 0.635 70 A CB -0.417 18.610 19.000 0.046 0.000 0.810 70 A HN 0.497 nan 8.150 nan 0.000 0.445 71 M N -1.050 118.569 119.600 0.031 0.000 2.618 71 M HA 0.124 4.604 4.480 0.000 0.000 0.240 71 M C 1.282 177.597 176.300 0.025 0.000 1.123 71 M CA 0.773 56.087 55.300 0.023 0.000 1.060 71 M CB -0.041 32.569 32.600 0.017 0.000 1.535 71 M HN 0.634 nan 8.290 nan 0.000 0.507 72 G N 1.652 110.472 108.800 0.033 0.000 2.147 72 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 72 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 72 G C -0.002 174.921 174.900 0.038 0.000 1.005 72 G CA -0.454 44.667 45.100 0.035 0.000 0.713 72 G HN 0.376 nan 8.290 nan 0.000 0.515 73 I N 1.083 121.679 120.570 0.043 0.000 2.556 73 I HA 0.518 4.688 4.170 0.000 0.000 0.284 73 I C 1.168 177.322 176.117 0.061 0.000 1.114 73 I CA 1.166 62.491 61.300 0.042 0.000 1.418 73 I CB 0.434 38.457 38.000 0.038 0.000 1.394 73 I HN 0.343 nan 8.210 nan 0.000 0.552 74 G N 7.396 116.226 108.800 0.050 0.000 2.782 74 G HA2 0.555 4.515 3.960 0.000 0.000 0.304 74 G HA3 0.555 4.515 3.960 0.000 0.000 0.304 74 G C -3.162 171.766 174.900 0.047 0.000 1.315 74 G CA -0.924 44.211 45.100 0.060 0.000 0.791 74 G HN 0.270 nan 8.290 nan 0.000 0.519 75 P HA 0.260 nan 4.420 nan 0.000 0.262 75 P C 0.890 178.207 177.300 0.028 0.000 1.182 75 P CA 1.987 65.110 63.100 0.039 0.000 0.761 75 P CB 0.833 32.554 31.700 0.036 0.000 0.795 76 G N 1.562 110.377 108.800 0.025 0.000 2.176 76 G HA2 -0.187 3.774 3.960 0.000 0.000 0.253 76 G HA3 -0.187 3.774 3.960 0.000 0.000 0.253 76 G C -0.093 174.815 174.900 0.014 0.000 0.979 76 G CA -0.236 44.875 45.100 0.018 0.000 0.641 76 G HN 0.495 nan 8.290 nan 0.000 0.530 77 D N 0.512 120.921 120.400 0.015 0.000 2.229 77 D HA 0.616 5.257 4.640 0.000 0.000 0.249 77 D C 0.312 176.611 176.300 -0.002 0.000 1.027 77 D CA -0.168 53.836 54.000 0.007 0.000 0.923 77 D CB 1.137 41.944 40.800 0.011 0.000 1.174 77 D HN 0.404 nan 8.370 nan 0.000 0.443 78 E N -0.018 120.174 120.200 -0.014 0.000 2.195 78 E HA 0.570 4.920 4.350 0.000 0.000 0.271 78 E C -1.119 175.455 176.600 -0.043 0.000 0.923 78 E CA -0.900 55.482 56.400 -0.030 0.000 0.790 78 E CB 2.280 31.959 29.700 -0.035 0.000 1.155 78 E HN 0.019 nan 8.360 nan 0.000 0.402 79 V N 4.216 124.093 119.914 -0.063 0.000 2.525 79 V HA 0.319 4.439 4.120 0.000 0.000 0.299 79 V C -0.297 175.733 176.094 -0.106 0.000 1.034 79 V CA -0.655 61.597 62.300 -0.080 0.000 0.863 79 V CB 1.397 33.167 31.823 -0.087 0.000 0.999 79 V HN 0.619 nan 8.190 nan 0.000 0.423 80 I N 5.224 125.730 120.570 -0.106 0.000 2.471 80 I HA 0.331 4.502 4.170 0.000 0.000 0.286 80 I C -0.339 175.695 176.117 -0.139 0.000 1.079 80 I CA 0.035 61.263 61.300 -0.120 0.000 1.398 80 I CB 1.093 39.026 38.000 -0.111 0.000 1.403 80 I HN 0.274 nan 8.210 nan 0.000 0.530 81 V N 8.146 127.963 119.914 -0.161 0.000 2.656 81 V HA 0.391 4.511 4.120 0.000 0.000 0.307 81 V C -2.306 173.685 176.094 -0.170 0.000 1.051 81 V CA -1.904 60.285 62.300 -0.185 0.000 0.893 81 V CB 2.081 33.762 31.823 -0.236 0.000 0.999 81 V HN 0.556 nan 8.190 nan 0.000 0.426 82 P HA 0.143 nan 4.420 nan 0.000 0.271 82 P C 0.717 177.947 177.300 -0.117 0.000 1.218 82 P CA 0.164 63.195 63.100 -0.115 0.000 0.780 82 P CB 0.911 32.559 31.700 -0.088 0.000 0.901 83 S N 2.244 117.899 115.700 -0.076 0.000 2.383 83 S HA -0.085 4.385 4.470 0.000 0.000 0.227 83 S C 0.886 175.504 174.600 0.031 0.000 1.026 83 S CA 0.396 58.583 58.200 -0.022 0.000 0.981 83 S CB -0.652 62.576 63.200 0.047 0.000 0.818 83 S HN 0.373 nan 8.310 nan 0.000 0.472 84 L N 2.349 123.607 121.223 0.058 0.000 2.385 84 L HA 0.453 4.793 4.340 0.000 0.000 0.285 84 L C -0.054 176.844 176.870 0.046 0.000 1.125 84 L CA 0.587 55.497 54.840 0.117 0.000 0.890 84 L CB 0.319 42.494 42.059 0.193 0.000 1.251 84 L HN 0.195 nan 8.230 nan 0.000 0.445 85 T N 2.381 116.886 114.554 -0.080 0.000 2.677 85 T HA 0.204 4.554 4.350 0.000 0.000 0.305 85 T C -1.616 172.589 174.700 -0.824 0.000 1.569 85 T CA -0.536 61.350 62.100 -0.357 0.000 0.984 85 T CB 0.234 68.925 68.868 -0.295 0.000 1.629 85 T HN 0.176 nan 8.240 nan 0.000 0.494 86 Y N 1.989 121.560 120.300 -1.214 0.000 2.346 86 Y HA 0.450 5.000 4.550 0.001 0.000 0.330 86 Y C 1.573 177.169 175.900 -0.506 0.000 1.178 86 Y CA -0.535 56.918 58.100 -1.077 0.000 1.331 86 Y CB 0.436 38.417 38.460 -0.798 0.000 1.253 86 Y HN 0.681 nan 8.280 nan 0.000 0.529 87 I N 4.278 124.260 120.570 -0.979 0.000 2.315 87 I HA -0.341 3.829 4.170 0.000 0.000 0.251 87 I C 2.045 177.839 176.117 -0.539 0.000 1.125 87 I CA 1.822 62.742 61.300 -0.633 0.000 1.392 87 I CB -0.232 37.499 38.000 -0.449 0.000 1.065 87 I HN 0.912 nan 8.210 nan 0.000 0.424 88 A N -0.256 122.188 122.820 -0.626 0.000 1.986 88 A HA -0.258 4.062 4.320 0.000 0.000 0.220 88 A C 2.366 179.757 177.584 -0.323 0.000 1.171 88 A CA 2.255 54.093 52.037 -0.331 0.000 0.640 88 A CB -0.857 18.089 19.000 -0.090 0.000 0.811 88 A HN 0.528 nan 8.150 nan 0.000 0.451 89 S N -0.230 115.281 115.700 -0.315 0.000 2.359 89 S HA -0.154 4.316 4.470 0.000 0.000 0.223 89 S C 2.258 176.654 174.600 -0.340 0.000 1.039 89 S CA 1.634 59.652 58.200 -0.304 0.000 1.042 89 S CB -0.490 62.528 63.200 -0.303 0.000 0.915 89 S HN 0.869 nan 8.310 nan 0.000 0.439 90 A N 1.785 124.363 122.820 -0.403 0.000 1.935 90 A HA 0.025 4.345 4.320 0.000 0.000 0.214 90 A C 1.888 179.229 177.584 -0.405 0.000 1.178 90 A CA 0.880 52.624 52.037 -0.489 0.000 0.640 90 A CB -0.508 17.983 19.000 -0.848 0.000 0.825 90 A HN 0.389 nan 8.150 nan 0.000 0.447 91 N N 1.064 119.540 118.700 -0.373 0.000 2.149 91 N HA -0.155 4.585 4.740 0.000 0.000 0.188 91 N C 2.067 176.977 175.510 -1.001 0.000 1.019 91 N CA 1.859 54.609 53.050 -0.500 0.000 0.857 91 N CB -0.441 37.739 38.487 -0.512 0.000 0.997 91 N HN 0.624 nan 8.380 nan 0.000 0.426 92 S N -0.091 115.127 115.700 -0.804 0.000 2.383 92 S HA -0.088 4.382 4.470 0.000 0.000 0.229 92 S C 2.176 176.589 174.600 -0.311 0.000 1.030 92 S CA 1.154 58.971 58.200 -0.638 0.000 1.002 92 S CB -0.795 62.245 63.200 -0.266 0.000 0.829 92 S HN 0.054 nan 8.310 nan 0.000 0.467 93 V N 2.222 121.985 119.914 -0.252 0.000 2.307 93 V HA -0.159 3.961 4.120 0.000 0.000 0.245 93 V C 2.892 178.944 176.094 -0.071 0.000 1.045 93 V CA 2.267 64.493 62.300 -0.122 0.000 1.024 93 V CB -1.553 30.181 31.823 -0.150 0.000 0.651 93 V HN 0.581 nan 8.190 nan 0.000 0.449 94 T N -0.748 113.734 114.554 -0.119 0.000 2.759 94 T HA -0.204 4.146 4.350 0.000 0.000 0.269 94 T C 1.817 176.565 174.700 0.080 0.000 1.042 94 T CA 1.726 63.826 62.100 -0.001 0.000 1.140 94 T CB -0.373 68.526 68.868 0.052 0.000 0.864 94 T HN 0.417 nan 8.240 nan 0.000 0.455 95 Y N 0.808 121.051 120.300 -0.095 0.000 2.207 95 Y HA -0.111 4.439 4.550 -0.000 0.000 0.287 95 Y C 2.836 178.715 175.900 -0.035 0.000 1.156 95 Y CA -0.633 57.346 58.100 -0.201 0.000 1.182 95 Y CB -1.450 36.619 38.460 -0.653 0.000 0.979 95 Y HN 0.295 nan 8.280 nan 0.000 0.521 96 C N -0.930 118.496 119.300 0.211 0.000 2.472 96 C HA 0.228 4.688 4.460 0.000 0.000 0.278 96 C C 2.208 177.282 174.990 0.139 0.000 1.447 96 C CA 0.989 60.137 59.018 0.216 0.000 1.773 96 C CB -1.183 26.659 27.740 0.170 0.000 1.793 96 C HN 0.844 nan 8.230 nan 0.000 0.544 97 G N -0.082 108.782 108.800 0.106 0.000 2.157 97 G HA2 -0.031 3.929 3.960 0.000 0.000 0.248 97 G HA3 -0.031 3.929 3.960 0.000 0.000 0.248 97 G C 0.103 175.039 174.900 0.060 0.000 0.979 97 G CA 0.304 45.451 45.100 0.078 0.000 0.650 97 G HN 0.903 nan 8.290 nan 0.000 0.529 98 A N -0.597 122.256 122.820 0.054 0.000 2.242 98 A HA 0.848 5.168 4.320 0.000 0.000 0.304 98 A C 0.465 178.065 177.584 0.028 0.000 1.100 98 A CA 0.638 52.695 52.037 0.033 0.000 0.860 98 A CB 0.808 19.820 19.000 0.020 0.000 1.168 98 A HN 0.711 nan 8.150 nan 0.000 0.503 99 T N 2.688 117.250 114.554 0.015 0.000 2.758 99 T HA 0.545 4.895 4.350 0.000 0.000 0.285 99 T C -2.666 172.012 174.700 -0.037 0.000 0.981 99 T CA -0.772 61.337 62.100 0.016 0.000 0.965 99 T CB 1.239 70.121 68.868 0.024 0.000 0.927 99 T HN 0.385 nan 8.240 nan 0.000 0.448 100 P HA 0.382 nan 4.420 nan 0.000 0.274 100 P C -1.070 176.149 177.300 -0.135 0.000 1.231 100 P CA -0.517 62.491 63.100 -0.153 0.000 0.790 100 P CB 0.697 32.227 31.700 -0.285 0.000 0.951 101 V N 3.760 123.591 119.914 -0.139 0.000 2.419 101 V HA 0.235 4.355 4.120 0.000 0.000 0.287 101 V C 0.136 176.143 176.094 -0.145 0.000 1.017 101 V CA -0.579 61.648 62.300 -0.123 0.000 0.844 101 V CB 0.921 32.686 31.823 -0.097 0.000 1.011 101 V HN 0.370 nan 8.190 nan 0.000 0.429 102 L N 4.705 125.832 121.223 -0.160 0.000 2.426 102 L HA 0.536 4.877 4.340 0.000 0.000 0.271 102 L C 0.054 176.837 176.870 -0.146 0.000 1.169 102 L CA 0.021 54.761 54.840 -0.168 0.000 0.836 102 L CB 1.117 43.062 42.059 -0.189 0.000 1.112 102 L HN 0.461 nan 8.230 nan 0.000 0.465 103 V N 2.040 121.875 119.914 -0.132 0.000 2.914 103 V HA 0.420 4.540 4.120 0.000 0.000 0.314 103 V C -0.659 175.381 176.094 -0.090 0.000 1.084 103 V CA -0.610 61.625 62.300 -0.108 0.000 0.963 103 V CB 2.427 34.193 31.823 -0.094 0.000 1.025 103 V HN 0.748 nan 8.190 nan 0.000 0.432 104 D N 2.688 123.044 120.400 -0.074 0.000 2.354 104 D HA 0.316 4.956 4.640 0.000 0.000 0.247 104 D C -0.310 175.977 176.300 -0.022 0.000 1.138 104 D CA 0.004 53.979 54.000 -0.043 0.000 0.958 104 D CB 0.965 41.742 40.800 -0.038 0.000 1.144 104 D HN 0.847 nan 8.370 nan 0.000 0.458 105 N N 0.325 119.029 118.700 0.007 0.000 2.432 105 N HA 0.136 4.876 4.740 0.000 0.000 0.292 105 N C -0.574 174.941 175.510 0.007 0.000 1.193 105 N CA -0.647 52.417 53.050 0.022 0.000 0.878 105 N CB 1.536 40.069 38.487 0.076 0.000 1.252 105 N HN 0.341 nan 8.380 nan 0.000 0.520 106 D N 0.291 120.692 120.400 0.001 0.000 2.389 106 D HA 0.061 4.701 4.640 0.000 0.000 0.247 106 D C -1.381 174.868 176.300 -0.086 0.000 1.128 106 D CA -1.446 52.535 54.000 -0.033 0.000 0.884 106 D CB 1.517 42.306 40.800 -0.019 0.000 1.194 106 D HN 0.348 nan 8.370 nan 0.000 0.441 107 P HA -0.041 nan 4.420 nan 0.000 0.229 107 P C 0.915 178.007 177.300 -0.346 0.000 1.160 107 P CA 0.704 63.690 63.100 -0.190 0.000 0.777 107 P CB 0.600 32.222 31.700 -0.129 0.000 0.814 108 R N -0.431 119.890 120.500 -0.298 0.000 2.142 108 R HA 0.065 4.405 4.340 0.000 0.000 0.204 108 R C 2.326 178.449 176.300 -0.294 0.000 1.059 108 R CA 1.651 57.563 56.100 -0.313 0.000 1.055 108 R CB -0.632 29.488 30.300 -0.300 0.000 0.976 108 R HN 0.218 nan 8.270 nan 0.000 0.483 109 T N -2.524 111.961 114.554 -0.116 0.000 3.065 109 T HA 0.076 4.426 4.350 0.000 0.000 0.252 109 T C 0.596 175.429 174.700 0.221 0.000 1.099 109 T CA 0.138 62.293 62.100 0.092 0.000 1.063 109 T CB -0.052 68.894 68.868 0.129 0.000 0.948 109 T HN 0.229 nan 8.240 nan 0.000 0.506 110 F N 0.102 120.114 119.950 0.103 0.000 2.748 110 F HA -0.181 4.346 4.527 -0.000 0.000 0.370 110 F C 0.249 176.084 175.800 0.059 0.000 0.620 110 F CA 0.290 58.357 58.000 0.112 0.000 1.233 110 F CB -2.318 36.808 39.000 0.210 0.000 1.708 110 F HN 0.273 nan 8.300 nan 0.000 0.298 111 N N 1.163 119.963 118.700 0.167 0.000 2.466 111 N HA 0.466 5.206 4.740 0.000 0.000 0.294 111 N C -0.099 175.435 175.510 0.039 0.000 1.129 111 N CA -0.747 52.356 53.050 0.088 0.000 0.931 111 N CB 1.362 39.893 38.487 0.073 0.000 1.193 111 N HN 0.214 nan 8.380 nan 0.000 0.500 112 L N 1.187 122.413 121.223 0.006 0.000 2.795 112 L HA -0.182 4.158 4.340 0.000 0.000 0.290 112 L C 0.187 177.049 176.870 -0.014 0.000 1.206 112 L CA 0.635 55.462 54.840 -0.022 0.000 0.919 112 L CB 0.132 42.162 42.059 -0.049 0.000 1.227 112 L HN 0.448 nan 8.230 nan 0.000 0.483 113 D N 4.573 124.961 120.400 -0.019 0.000 2.422 113 D HA 0.196 4.836 4.640 0.000 0.000 0.227 113 D C 0.977 177.263 176.300 -0.023 0.000 1.190 113 D CA 0.555 54.544 54.000 -0.017 0.000 0.905 113 D CB 1.461 42.249 40.800 -0.021 0.000 1.034 113 D HN 0.656 nan 8.370 nan 0.000 0.507 114 A N 3.711 126.521 122.820 -0.017 0.000 2.032 114 A HA -0.127 4.193 4.320 0.000 0.000 0.221 114 A C 2.026 179.599 177.584 -0.018 0.000 1.165 114 A CA 1.696 53.721 52.037 -0.019 0.000 0.645 114 A CB -0.275 18.721 19.000 -0.007 0.000 0.807 114 A HN 0.593 nan 8.150 nan 0.000 0.453 115 A N -1.041 121.771 122.820 -0.014 0.000 2.209 115 A HA 0.025 4.345 4.320 0.000 0.000 0.212 115 A C 1.831 179.401 177.584 -0.022 0.000 1.158 115 A CA 1.236 53.265 52.037 -0.013 0.000 0.742 115 A CB -0.203 18.792 19.000 -0.009 0.000 0.790 115 A HN 0.498 nan 8.150 nan 0.000 0.472 116 K N -1.050 119.331 120.400 -0.032 0.000 2.358 116 K HA 0.223 4.543 4.320 0.000 0.000 0.197 116 K C 1.133 177.700 176.600 -0.054 0.000 1.025 116 K CA -0.242 56.021 56.287 -0.041 0.000 1.104 116 K CB 0.170 32.643 32.500 -0.044 0.000 0.855 116 K HN 0.322 nan 8.250 nan 0.000 0.531 117 L N 1.800 122.989 121.223 -0.056 0.000 2.023 117 L HA -0.083 4.257 4.340 0.000 0.000 0.205 117 L C 2.158 178.968 176.870 -0.100 0.000 1.073 117 L CA 1.910 56.705 54.840 -0.076 0.000 0.745 117 L CB -0.271 41.747 42.059 -0.068 0.000 0.900 117 L HN 0.129 nan 8.230 nan 0.000 0.435 118 E N -0.673 119.475 120.200 -0.086 0.000 2.097 118 E HA -0.259 4.091 4.350 0.000 0.000 0.196 118 E C 2.076 178.605 176.600 -0.118 0.000 1.000 118 E CA 1.362 57.691 56.400 -0.119 0.000 0.804 118 E CB -0.197 29.482 29.700 -0.035 0.000 0.740 118 E HN 0.557 nan 8.360 nan 0.000 0.454 119 A N 0.289 123.067 122.820 -0.071 0.000 2.070 119 A HA -0.118 4.202 4.320 0.000 0.000 0.220 119 A C 1.937 179.480 177.584 -0.070 0.000 1.159 119 A CA 0.934 52.937 52.037 -0.057 0.000 0.656 119 A CB -0.373 18.602 19.000 -0.041 0.000 0.800 119 A HN 0.315 nan 8.150 nan 0.000 0.453 120 L N -0.487 120.682 121.223 -0.090 0.000 2.592 120 L HA 0.233 4.573 4.340 0.000 0.000 0.227 120 L C -0.010 176.799 176.870 -0.102 0.000 1.127 120 L CA -0.267 54.520 54.840 -0.089 0.000 0.884 120 L CB -0.169 41.834 42.059 -0.094 0.000 1.065 120 L HN 0.264 nan 8.230 nan 0.000 0.457 121 I N 0.433 120.920 120.570 -0.139 0.000 2.496 121 I HA 0.097 4.267 4.170 0.000 0.000 0.285 121 I C 0.798 176.863 176.117 -0.087 0.000 1.080 121 I CA 0.244 61.448 61.300 -0.160 0.000 1.404 121 I CB 1.175 38.968 38.000 -0.346 0.000 1.403 121 I HN 0.112 nan 8.210 nan 0.000 0.539 122 T N 2.178 116.700 114.554 -0.055 0.000 2.716 122 T HA 0.448 4.798 4.350 0.000 0.000 0.286 122 T C -2.312 172.386 174.700 -0.002 0.000 1.052 122 T CA -1.561 60.527 62.100 -0.020 0.000 1.024 122 T CB 1.564 70.420 68.868 -0.020 0.000 1.349 122 T HN 0.182 nan 8.240 nan 0.000 0.525 123 P HA 0.176 nan 4.420 nan 0.000 0.223 123 P C 1.109 178.414 177.300 0.007 0.000 1.151 123 P CA 0.664 63.772 63.100 0.013 0.000 0.787 123 P CB 0.075 31.782 31.700 0.012 0.000 0.788 124 R N -1.880 118.620 120.500 -0.001 0.000 2.280 124 R HA 0.120 4.460 4.340 0.000 0.000 0.195 124 R C 0.468 176.763 176.300 -0.009 0.000 0.935 124 R CA 0.309 56.407 56.100 -0.002 0.000 1.033 124 R CB -0.457 29.841 30.300 -0.003 0.000 0.964 124 R HN 0.110 nan 8.270 nan 0.000 0.489 125 T N 1.290 115.833 114.554 -0.017 0.000 2.928 125 T HA 0.062 4.412 4.350 0.000 0.000 0.305 125 T C 0.919 175.610 174.700 -0.015 0.000 1.035 125 T CA 0.156 62.239 62.100 -0.029 0.000 1.145 125 T CB 1.052 69.889 68.868 -0.052 0.000 0.963 125 T HN -0.054 nan 8.240 nan 0.000 0.545 126 K N 0.351 120.740 120.400 -0.019 0.000 2.474 126 K HA 0.502 4.822 4.320 0.000 0.000 0.202 126 K C 0.468 177.058 176.600 -0.016 0.000 1.248 126 K CA 0.134 56.416 56.287 -0.009 0.000 0.946 126 K CB 0.910 33.407 32.500 -0.004 0.000 1.102 126 K HN 0.696 nan 8.250 nan 0.000 0.541 127 A N 0.574 123.375 122.820 -0.033 0.000 2.593 127 A HA 0.796 5.116 4.320 0.000 0.000 0.290 127 A C -1.420 176.125 177.584 -0.064 0.000 1.126 127 A CA -0.631 51.381 52.037 -0.042 0.000 0.695 127 A CB 1.221 20.195 19.000 -0.044 0.000 1.290 127 A HN 0.028 nan 8.150 nan 0.000 0.414 128 I N 0.629 121.156 120.570 -0.072 0.000 2.545 128 I HA 0.470 4.641 4.170 0.000 0.000 0.292 128 I C -0.321 175.731 176.117 -0.108 0.000 1.040 128 I CA -0.195 61.050 61.300 -0.091 0.000 1.068 128 I CB 2.236 40.185 38.000 -0.083 0.000 1.251 128 I HN 0.731 nan 8.210 nan 0.000 0.424 129 M N 8.274 127.794 119.600 -0.133 0.000 2.325 129 M HA 0.442 4.922 4.480 0.000 0.000 0.305 129 M C -2.665 173.518 176.300 -0.194 0.000 1.047 129 M CA -1.616 53.584 55.300 -0.167 0.000 0.981 129 M CB 0.770 33.263 32.600 -0.178 0.000 1.307 129 M HN 0.125 nan 8.290 nan 0.000 0.418 130 P HA 0.115 nan 4.420 nan 0.000 0.271 130 P C -0.975 176.110 177.300 -0.357 0.000 1.216 130 P CA -0.130 62.841 63.100 -0.214 0.000 0.771 130 P CB 0.945 32.544 31.700 -0.169 0.000 0.864 131 V N 4.749 124.481 119.914 -0.302 0.000 2.357 131 V HA 0.144 4.264 4.120 0.000 0.000 0.284 131 V C 0.395 176.325 176.094 -0.273 0.000 1.018 131 V CA -0.606 61.476 62.300 -0.363 0.000 0.841 131 V CB 0.576 32.244 31.823 -0.259 0.000 0.991 131 V HN 0.519 nan 8.190 nan 0.000 0.437 132 H N 5.245 124.206 119.070 -0.182 0.000 3.045 132 H HA 0.319 4.875 4.556 0.000 0.000 0.254 132 H C 0.134 175.358 175.328 -0.174 0.000 1.747 132 H CA -0.255 55.697 56.048 -0.161 0.000 1.444 132 H CB -0.057 29.617 29.762 -0.147 0.000 1.778 132 H HN 0.459 nan 8.280 nan 0.000 0.544 133 L N 2.537 123.697 121.223 -0.104 0.000 2.485 133 L HA -0.114 4.226 4.340 0.000 0.000 0.275 133 L C 0.521 177.275 176.870 -0.193 0.000 1.207 133 L CA 0.057 54.704 54.840 -0.322 0.000 0.855 133 L CB 0.143 41.891 42.059 -0.518 0.000 1.114 133 L HN 0.621 nan 8.230 nan 0.000 0.485 134 Y N 1.163 121.620 120.300 0.261 0.000 4.753 134 Y HA -0.261 4.289 4.550 0.000 0.000 0.232 134 Y C 1.329 177.402 175.900 0.287 0.000 1.029 134 Y CA 0.992 59.294 58.100 0.337 0.000 1.996 134 Y CB -2.219 36.323 38.460 0.136 0.000 1.602 134 Y HN 0.885 nan 8.280 nan 0.000 0.621 135 G N -0.619 108.331 108.800 0.250 0.000 2.179 135 G HA2 -0.262 3.699 3.960 0.000 0.000 0.220 135 G HA3 -0.262 3.699 3.960 0.000 0.000 0.220 135 G C -0.077 174.709 174.900 -0.190 0.000 0.990 135 G CA 0.035 45.234 45.100 0.164 0.000 0.646 135 G HN 0.636 nan 8.290 nan 0.000 0.517 136 Q N 0.557 120.100 119.800 -0.430 0.000 2.325 136 Q HA 0.676 5.016 4.340 0.000 0.000 0.262 136 Q C 0.413 176.267 176.000 -0.242 0.000 0.968 136 Q CA -0.925 54.526 55.803 -0.588 0.000 0.877 136 Q CB 0.701 28.904 28.738 -0.893 0.000 1.253 136 Q HN 0.392 nan 8.270 nan 0.000 0.448 137 I N 3.292 123.700 120.570 -0.270 0.000 2.618 137 I HA 0.007 4.177 4.170 0.000 0.000 0.284 137 I C 0.361 176.364 176.117 -0.189 0.000 1.146 137 I CA -0.601 60.425 61.300 -0.456 0.000 1.425 137 I CB 0.472 38.162 38.000 -0.517 0.000 1.383 137 I HN 0.719 nan 8.210 nan 0.000 0.562 138 C N 4.384 123.653 119.300 -0.051 0.000 2.775 138 C HA -0.068 4.392 4.460 0.000 0.000 0.391 138 C C 1.085 176.003 174.990 -0.119 0.000 1.295 138 C CA -0.219 58.797 59.018 -0.003 0.000 2.119 138 C CB -0.327 27.448 27.740 0.058 0.000 2.705 138 C HN 0.654 nan 8.230 nan 0.000 0.710 139 D N 1.846 122.231 120.400 -0.025 0.000 2.455 139 D HA 0.076 4.716 4.640 0.000 0.000 0.234 139 D C 1.139 177.366 176.300 -0.123 0.000 1.224 139 D CA 0.002 54.025 54.000 0.038 0.000 0.999 139 D CB 0.129 40.992 40.800 0.105 0.000 1.072 139 D HN 0.303 nan 8.370 nan 0.000 0.514 140 M N 1.245 120.499 119.600 -0.576 0.000 2.202 140 M HA -0.141 4.339 4.480 0.000 0.000 0.262 140 M C 1.096 177.308 176.300 -0.146 0.000 1.063 140 M CA 1.014 56.029 55.300 -0.475 0.000 1.097 140 M CB -0.453 31.695 32.600 -0.753 0.000 1.382 140 M HN 0.261 nan 8.290 nan 0.000 0.413 141 D N 0.461 120.909 120.400 0.079 0.000 2.092 141 D HA -0.105 4.536 4.640 0.000 0.000 0.193 141 D C -0.544 175.795 176.300 0.064 0.000 0.994 141 D CA 1.453 55.531 54.000 0.130 0.000 0.828 141 D CB -1.669 39.260 40.800 0.215 0.000 0.963 141 D HN 0.267 nan 8.370 nan 0.000 0.450 142 P HA -0.039 nan 4.420 nan 0.000 0.217 142 P C 1.874 179.183 177.300 0.014 0.000 1.150 142 P CA 0.765 63.886 63.100 0.036 0.000 0.832 142 P CB 0.014 31.737 31.700 0.038 0.000 0.787 143 I N -0.932 119.633 120.570 -0.008 0.000 2.179 143 I HA -0.229 3.941 4.170 0.000 0.000 0.242 143 I C 2.453 178.561 176.117 -0.016 0.000 1.088 143 I CA 1.346 62.630 61.300 -0.025 0.000 1.357 143 I CB -0.713 37.256 38.000 -0.053 0.000 1.051 143 I HN -0.159 nan 8.210 nan 0.000 0.409 144 L N 0.095 121.310 121.223 -0.014 0.000 2.093 144 L HA -0.190 4.150 4.340 0.000 0.000 0.208 144 L C 2.683 179.565 176.870 0.020 0.000 1.085 144 L CA 1.073 55.913 54.840 -0.000 0.000 0.755 144 L CB -0.635 41.425 42.059 0.001 0.000 0.904 144 L HN 0.292 nan 8.230 nan 0.000 0.435 145 E N 0.438 120.654 120.200 0.027 0.000 2.051 145 E HA -0.182 4.168 4.350 0.000 0.000 0.192 145 E C 2.221 178.853 176.600 0.054 0.000 0.991 145 E CA 1.553 57.974 56.400 0.036 0.000 0.799 145 E CB 0.034 29.756 29.700 0.035 0.000 0.748 145 E HN 0.295 nan 8.360 nan 0.000 0.449 146 V N 1.411 121.359 119.914 0.057 0.000 2.358 146 V HA -0.230 3.890 4.120 0.000 0.000 0.246 146 V C 2.621 178.798 176.094 0.138 0.000 1.047 146 V CA 1.673 64.037 62.300 0.107 0.000 1.035 146 V CB -0.915 30.933 31.823 0.041 0.000 0.658 146 V HN 0.349 nan 8.190 nan 0.000 0.452 147 A N 0.168 123.025 122.820 0.061 0.000 1.883 147 A HA -0.271 4.049 4.320 0.000 0.000 0.217 147 A C 2.361 179.991 177.584 0.077 0.000 1.186 147 A CA 2.137 54.206 52.037 0.052 0.000 0.624 147 A CB -0.547 18.460 19.000 0.011 0.000 0.822 147 A HN 0.503 nan 8.150 nan 0.000 0.444 148 R N -1.285 119.248 120.500 0.054 0.000 2.091 148 R HA -0.115 4.225 4.340 0.000 0.000 0.238 148 R C 2.463 178.779 176.300 0.027 0.000 1.136 148 R CA 1.667 57.788 56.100 0.036 0.000 0.959 148 R CB -0.258 30.057 30.300 0.024 0.000 0.856 148 R HN 0.516 nan 8.270 nan 0.000 0.437 149 R N -0.353 120.168 120.500 0.034 0.000 2.189 149 R HA -0.079 4.261 4.340 0.000 0.000 0.223 149 R C 0.895 177.085 176.300 -0.183 0.000 1.092 149 R CA 1.178 57.243 56.100 -0.057 0.000 0.989 149 R CB 0.146 30.417 30.300 -0.049 0.000 0.876 149 R HN 0.368 nan 8.270 nan 0.000 0.457 150 H N -1.016 118.050 119.070 -0.007 0.000 2.581 150 H HA 0.149 4.705 4.556 -0.000 0.000 0.275 150 H C -0.279 175.045 175.328 -0.007 0.000 1.126 150 H CA -0.236 55.807 56.048 -0.008 0.000 1.097 150 H CB 0.380 30.135 29.762 -0.011 0.000 1.626 150 H HN 0.235 nan 8.280 nan 0.000 0.565 151 N N 1.471 120.215 118.700 0.074 0.000 2.714 151 N HA -0.181 4.559 4.740 0.000 0.000 0.253 151 N C -0.809 174.730 175.510 0.049 0.000 1.024 151 N CA 0.302 53.380 53.050 0.046 0.000 0.726 151 N CB -0.983 37.521 38.487 0.028 0.000 0.908 151 N HN 0.365 nan 8.380 nan 0.000 0.542 152 L N 0.802 122.056 121.223 0.052 0.000 2.330 152 L HA 0.543 4.883 4.340 0.000 0.000 0.271 152 L C 0.843 177.719 176.870 0.010 0.000 1.013 152 L CA -0.837 54.018 54.840 0.026 0.000 0.816 152 L CB 1.431 43.498 42.059 0.014 0.000 1.287 152 L HN -0.028 nan 8.230 nan 0.000 0.435 153 L N 1.757 122.979 121.223 -0.000 0.000 2.439 153 L HA 0.455 4.795 4.340 0.000 0.000 0.261 153 L C -0.543 176.314 176.870 -0.021 0.000 1.153 153 L CA -0.561 54.276 54.840 -0.006 0.000 0.808 153 L CB 1.432 43.487 42.059 -0.006 0.000 1.126 153 L HN 0.249 nan 8.230 nan 0.000 0.460 154 V N 3.414 123.314 119.914 -0.024 0.000 2.483 154 V HA 0.402 4.523 4.120 0.000 0.000 0.297 154 V C -0.416 175.648 176.094 -0.048 0.000 1.027 154 V CA -0.395 61.879 62.300 -0.043 0.000 0.855 154 V CB 1.996 33.795 31.823 -0.040 0.000 0.995 154 V HN 0.514 nan 8.190 nan 0.000 0.424 155 I N 3.945 124.470 120.570 -0.076 0.000 2.382 155 I HA 0.491 4.661 4.170 0.000 0.000 0.285 155 I C 0.177 176.198 176.117 -0.160 0.000 1.007 155 I CA -0.297 60.945 61.300 -0.096 0.000 1.142 155 I CB 1.217 39.163 38.000 -0.091 0.000 1.289 155 I HN 0.694 nan 8.210 nan 0.000 0.453 156 E N 5.477 125.571 120.200 -0.176 0.000 2.316 156 E HA 0.053 4.403 4.350 0.000 0.000 0.275 156 E C -0.837 175.528 176.600 -0.392 0.000 1.029 156 E CA -0.264 55.946 56.400 -0.316 0.000 0.871 156 E CB 0.862 30.430 29.700 -0.218 0.000 1.022 156 E HN 0.396 nan 8.360 nan 0.000 0.418 157 D N 2.557 122.670 120.400 -0.479 0.000 2.479 157 D HA 0.175 4.815 4.640 0.000 0.000 0.218 157 D C -0.343 175.626 176.300 -0.552 0.000 1.131 157 D CA -0.384 53.353 54.000 -0.437 0.000 0.916 157 D CB 0.636 41.221 40.800 -0.358 0.000 1.022 157 D HN 0.450 nan 8.370 nan 0.000 0.515 158 A N 3.210 125.651 122.820 -0.632 0.000 2.462 158 A HA 0.454 4.774 4.320 0.000 0.000 0.261 158 A C 1.891 179.169 177.584 -0.510 0.000 1.323 158 A CA 0.408 52.088 52.037 -0.595 0.000 0.913 158 A CB -0.136 18.375 19.000 -0.815 0.000 1.028 158 A HN 0.560 nan 8.150 nan 0.000 0.511 159 A N 0.648 123.212 122.820 -0.427 0.000 1.958 159 A HA -0.220 4.100 4.320 0.000 0.000 0.221 159 A C 1.638 179.054 177.584 -0.279 0.000 1.178 159 A CA 1.931 53.779 52.037 -0.316 0.000 0.642 159 A CB -0.266 18.524 19.000 -0.350 0.000 0.816 159 A HN 0.620 nan 8.150 nan 0.000 0.453 160 E N -1.540 118.492 120.200 -0.279 0.000 2.476 160 E HA 0.380 4.730 4.350 0.000 0.000 0.196 160 E C 0.637 177.268 176.600 0.052 0.000 1.029 160 E CA 0.329 56.547 56.400 -0.303 0.000 0.896 160 E CB 0.358 29.887 29.700 -0.284 0.000 1.012 160 E HN 0.524 nan 8.360 nan 0.000 0.475 161 A N 1.106 123.999 122.820 0.121 0.000 2.676 161 A HA 0.192 4.512 4.320 0.000 0.000 0.297 161 A C 0.225 178.034 177.584 0.375 0.000 1.132 161 A CA -0.373 51.799 52.037 0.226 0.000 0.972 161 A CB 0.395 19.496 19.000 0.169 0.000 1.197 161 A HN 0.120 nan 8.150 nan 0.000 0.524 162 V N 0.646 120.846 119.914 0.476 0.000 2.617 162 V HA 0.373 4.493 4.120 0.000 0.000 0.304 162 V C 1.453 177.794 176.094 0.412 0.000 1.040 162 V CA 2.207 64.823 62.300 0.527 0.000 1.149 162 V CB 0.400 32.525 31.823 0.504 0.000 0.914 162 V HN 1.696 nan 8.190 nan 0.000 0.487 163 G N 4.111 113.158 108.800 0.412 0.000 2.225 163 G HA2 -0.153 3.807 3.960 0.000 0.000 0.254 163 G HA3 -0.153 3.807 3.960 0.000 0.000 0.254 163 G C 0.530 175.540 174.900 0.182 0.000 0.988 163 G CA 0.205 45.514 45.100 0.349 0.000 0.625 163 G HN 1.963 nan 8.290 nan 0.000 0.527 164 A N 0.174 123.099 122.820 0.175 0.000 2.386 164 A HA 0.768 5.088 4.320 0.000 0.000 0.248 164 A C 0.765 178.375 177.584 0.044 0.000 1.082 164 A CA 1.420 53.520 52.037 0.105 0.000 0.789 164 A CB 0.464 19.501 19.000 0.062 0.000 1.025 164 A HN 1.962 nan 8.150 nan 0.000 0.490 165 T N -1.576 113.001 114.554 0.037 0.000 2.903 165 T HA 0.593 4.943 4.350 0.000 0.000 0.299 165 T C -1.184 173.562 174.700 0.076 0.000 1.093 165 T CA -0.450 61.668 62.100 0.031 0.000 1.002 165 T CB 1.358 70.228 68.868 0.004 0.000 1.127 165 T HN 1.008 nan 8.240 nan 0.000 0.488 166 Y N 1.485 121.745 120.300 -0.067 0.000 2.361 166 Y HA 0.506 5.056 4.550 0.000 0.000 0.328 166 Y C 0.386 176.261 175.900 -0.043 0.000 1.044 166 Y CA -0.797 57.265 58.100 -0.064 0.000 1.085 166 Y CB 1.402 39.805 38.460 -0.095 0.000 1.194 166 Y HN 0.981 nan 8.280 nan 0.000 0.438 167 R N 4.509 124.753 120.500 -0.426 0.000 3.184 167 R HA -0.248 4.093 4.340 0.000 0.000 0.242 167 R C 1.087 177.333 176.300 -0.091 0.000 0.907 167 R CA 1.388 57.307 56.100 -0.302 0.000 0.618 167 R CB -1.616 28.426 30.300 -0.431 0.000 1.016 167 R HN 1.388 nan 8.270 nan 0.000 0.469 168 G N -1.180 107.585 108.800 -0.057 0.000 2.199 168 G HA2 -0.349 3.611 3.960 0.000 0.000 0.254 168 G HA3 -0.349 3.611 3.960 0.000 0.000 0.254 168 G C 0.028 174.924 174.900 -0.007 0.000 0.982 168 G CA 0.657 45.741 45.100 -0.028 0.000 0.632 168 G HN 0.410 nan 8.290 nan 0.000 0.529 169 K N 0.216 120.633 120.400 0.029 0.000 2.267 169 K HA 0.602 4.922 4.320 0.000 0.000 0.246 169 K C -0.064 176.543 176.600 0.011 0.000 0.954 169 K CA -1.044 55.256 56.287 0.022 0.000 0.824 169 K CB 1.618 34.154 32.500 0.060 0.000 1.167 169 K HN -0.063 nan 8.250 nan 0.000 0.431 170 K N 1.277 121.655 120.400 -0.036 0.000 2.154 170 K HA 0.126 4.446 4.320 0.000 0.000 0.264 170 K C 0.140 176.754 176.600 0.025 0.000 1.008 170 K CA -0.076 56.178 56.287 -0.054 0.000 0.937 170 K CB 1.272 33.670 32.500 -0.171 0.000 1.002 170 K HN 0.859 nan 8.250 nan 0.000 0.469 171 S N -0.177 115.562 115.700 0.065 0.000 2.558 171 S HA 0.206 4.676 4.470 0.000 0.000 0.287 171 S C 1.180 175.977 174.600 0.327 0.000 1.321 171 S CA 0.313 58.602 58.200 0.148 0.000 1.048 171 S CB 0.574 63.913 63.200 0.231 0.000 0.844 171 S HN 0.890 nan 8.310 nan 0.000 0.512 172 G N 1.229 110.226 108.800 0.329 0.000 2.258 172 G HA2 -0.324 3.636 3.960 0.000 0.000 0.233 172 G HA3 -0.324 3.636 3.960 0.000 0.000 0.233 172 G C 0.840 175.875 174.900 0.224 0.000 1.006 172 G CA 0.761 46.123 45.100 0.437 0.000 0.620 172 G HN 1.922 nan 8.290 nan 0.000 0.511 173 S N -0.255 115.526 115.700 0.135 0.000 2.539 173 S HA 0.524 4.994 4.470 0.000 0.000 0.221 173 S C 1.954 176.587 174.600 0.054 0.000 0.987 173 S CA 0.835 59.081 58.200 0.077 0.000 0.929 173 S CB 0.172 63.395 63.200 0.037 0.000 0.832 173 S HN 0.398 nan 8.310 nan 0.000 0.492 174 L N 1.168 122.420 121.223 0.048 0.000 2.253 174 L HA 0.440 4.780 4.340 0.000 0.000 0.205 174 L C 1.794 178.671 176.870 0.011 0.000 1.078 174 L CA 0.741 55.592 54.840 0.018 0.000 0.805 174 L CB -0.693 41.348 42.059 -0.029 0.000 0.963 174 L HN 0.434 nan 8.230 nan 0.000 0.459 175 G N -1.427 107.381 108.800 0.013 0.000 2.531 175 G HA2 0.084 4.044 3.960 0.000 0.000 0.281 175 G HA3 0.084 4.044 3.960 0.000 0.000 0.281 175 G C 0.056 174.966 174.900 0.018 0.000 1.382 175 G CA -0.264 44.836 45.100 -0.000 0.000 1.045 175 G HN -0.018 nan 8.290 nan 0.000 0.533 176 D N -1.295 119.112 120.400 0.012 0.000 2.178 176 D HA -0.055 4.585 4.640 0.000 0.000 0.201 176 D C 1.121 177.445 176.300 0.040 0.000 0.980 176 D CA 1.610 55.626 54.000 0.026 0.000 0.842 176 D CB -0.052 40.758 40.800 0.016 0.000 0.948 176 D HN 0.447 nan 8.370 nan 0.000 0.472 177 C N -1.933 117.384 119.300 0.028 0.000 3.321 177 C HA 0.855 5.315 4.460 0.000 0.000 0.329 177 C C -1.162 173.835 174.990 0.012 0.000 1.394 177 C CA -1.016 58.029 59.018 0.044 0.000 1.291 177 C CB 1.581 29.347 27.740 0.042 0.000 1.606 177 C HN 0.192 nan 8.230 nan 0.000 0.463 178 A N 0.673 123.515 122.820 0.036 0.000 2.556 178 A HA 1.011 5.331 4.320 0.000 0.000 0.294 178 A C -0.336 177.206 177.584 -0.071 0.000 1.091 178 A CA 0.206 52.209 52.037 -0.056 0.000 0.704 178 A CB 1.518 20.512 19.000 -0.011 0.000 1.300 178 A HN 2.276 nan 8.150 nan 0.000 0.406 179 T N -1.359 113.023 114.554 -0.287 0.000 2.907 179 T HA 0.840 5.190 4.350 0.000 0.000 0.292 179 T C -0.895 173.448 174.700 -0.595 0.000 1.043 179 T CA -0.457 61.495 62.100 -0.247 0.000 1.003 179 T CB 0.917 69.667 68.868 -0.198 0.000 1.084 179 T HN 0.454 nan 8.240 nan 0.000 0.483 180 F N 0.384 120.204 119.950 -0.216 0.000 2.603 180 F HA 0.751 5.279 4.527 0.001 0.000 0.317 180 F C 0.471 175.907 175.800 -0.607 0.000 1.066 180 F CA -1.002 56.793 58.000 -0.342 0.000 0.941 180 F CB 2.464 41.285 39.000 -0.299 0.000 1.291 180 F HN 0.734 nan 8.300 nan 0.000 0.472 181 S N 0.590 116.034 115.700 -0.428 0.000 2.503 181 S HA 0.658 5.128 4.470 0.000 0.000 0.301 181 S C -0.917 173.395 174.600 -0.480 0.000 1.087 181 S CA -0.366 57.576 58.200 -0.430 0.000 1.042 181 S CB 0.448 63.508 63.200 -0.232 0.000 1.043 181 S HN 0.422 nan 8.310 nan 0.000 0.489 182 F N 3.535 123.545 119.950 0.100 0.000 2.850 182 F HA 0.400 4.927 4.527 0.001 0.000 0.329 182 F C 0.074 175.934 175.800 0.100 0.000 1.182 182 F CA -1.331 56.725 58.000 0.094 0.000 1.270 182 F CB -0.294 38.761 39.000 0.092 0.000 0.979 182 F HN 0.558 nan 8.300 nan 0.000 0.506 183 F N 0.944 120.939 119.950 0.075 0.000 2.589 183 F HA 0.374 4.901 4.527 0.001 0.000 0.352 183 F C 1.740 177.594 175.800 0.091 0.000 1.168 183 F CA 0.166 58.200 58.000 0.057 0.000 1.353 183 F CB 0.795 39.792 39.000 -0.005 0.000 1.116 183 F HN 0.205 nan 8.300 nan 0.000 0.608 184 G N 3.464 111.622 108.800 -1.070 0.000 2.545 184 G HA2 -0.340 3.620 3.960 0.000 0.000 0.222 184 G HA3 -0.340 3.620 3.960 0.000 0.000 0.222 184 G C 0.531 175.226 174.900 -0.341 0.000 1.126 184 G CA 1.174 45.858 45.100 -0.693 0.000 0.754 184 G HN 0.833 nan 8.290 nan 0.000 0.583 188 I N 1.077 121.754 120.570 0.179 0.000 2.608 188 I HA 0.538 4.708 4.170 0.000 0.000 0.295 188 I C -0.057 176.160 176.117 0.166 0.000 1.049 188 I CA -0.251 61.096 61.300 0.078 0.000 1.063 188 I CB 1.760 39.869 38.000 0.182 0.000 1.248 188 I HN -0.107 nan 8.210 nan 0.000 0.424 189 T N 2.320 116.883 114.554 0.014 0.000 2.906 189 T HA 0.609 4.960 4.350 0.000 0.000 0.295 189 T C 0.239 174.915 174.700 -0.040 0.000 1.075 189 T CA -0.084 62.053 62.100 0.062 0.000 1.005 189 T CB 1.302 70.159 68.868 -0.018 0.000 1.136 189 T HN 0.756 nan 8.240 nan 0.000 0.498 190 T N -0.809 113.769 114.554 0.040 0.000 3.209 190 T HA 0.503 4.854 4.350 0.000 0.000 0.295 190 T C 1.453 176.159 174.700 0.010 0.000 0.977 190 T CA 0.785 62.867 62.100 -0.031 0.000 0.922 190 T CB -0.038 68.831 68.868 0.001 0.000 1.152 190 T HN 1.436 nan 8.240 nan 0.000 0.527 191 G N 1.649 110.446 108.800 -0.006 0.000 3.909 191 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 191 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 191 G C -0.269 174.656 174.900 0.041 0.000 1.404 191 G CA 0.194 45.270 45.100 -0.041 0.000 0.905 191 G HN 0.650 nan 8.290 nan 0.000 0.589 192 E N 1.337 121.617 120.200 0.134 0.000 2.246 192 E HA 0.612 4.962 4.350 0.000 0.000 0.266 192 E C 0.107 176.831 176.600 0.207 0.000 0.880 192 E CA 0.323 56.856 56.400 0.223 0.000 0.762 192 E CB 1.426 31.243 29.700 0.196 0.000 1.180 192 E HN 1.423 nan 8.360 nan 0.000 0.416 193 G N 0.532 109.473 108.800 0.235 0.000 2.368 193 G HA2 0.586 4.546 3.960 0.000 0.000 0.293 193 G HA3 0.586 4.546 3.960 0.000 0.000 0.293 193 G C -0.968 174.031 174.900 0.166 0.000 1.467 193 G CA -0.037 45.233 45.100 0.283 0.000 0.804 193 G HN 0.611 nan 8.290 nan 0.000 0.535 194 G N -1.460 107.417 108.800 0.129 0.000 2.645 194 G HA2 0.779 4.740 3.960 0.000 0.000 0.292 194 G HA3 0.779 4.740 3.960 0.000 0.000 0.292 194 G C -1.633 173.209 174.900 -0.097 0.000 1.415 194 G CA -0.427 44.528 45.100 -0.242 0.000 0.785 194 G HN 1.246 nan 8.290 nan 0.000 0.483 195 M N -0.231 119.252 119.600 -0.194 0.000 2.465 195 M HA 0.680 5.160 4.480 0.000 0.000 0.284 195 M C -1.920 174.427 176.300 0.077 0.000 1.212 195 M CA -0.447 54.812 55.300 -0.069 0.000 0.910 195 M CB 2.141 34.566 32.600 -0.291 0.000 1.725 195 M HN 0.428 nan 8.290 nan 0.000 0.477 196 I N 2.454 123.080 120.570 0.094 0.000 2.404 196 I HA 0.624 4.794 4.170 0.000 0.000 0.293 196 I C -0.336 175.907 176.117 0.210 0.000 0.992 196 I CA -0.644 60.742 61.300 0.143 0.000 1.149 196 I CB 2.182 40.233 38.000 0.085 0.000 1.315 196 I HN 0.778 nan 8.210 nan 0.000 0.446 197 T N 0.950 115.677 114.554 0.288 0.000 2.885 197 T HA 0.762 5.113 4.350 0.000 0.000 0.285 197 T C -0.419 174.407 174.700 0.211 0.000 1.019 197 T CA -0.723 61.553 62.100 0.294 0.000 1.010 197 T CB 2.140 71.249 68.868 0.402 0.000 1.022 197 T HN 0.661 nan 8.240 nan 0.000 0.466 198 T N 0.704 115.382 114.554 0.207 0.000 2.827 198 T HA 0.389 4.739 4.350 0.000 0.000 0.328 198 T C -0.609 174.233 174.700 0.238 0.000 1.598 198 T CA -0.699 61.515 62.100 0.190 0.000 1.043 198 T CB 1.445 70.406 68.868 0.156 0.000 1.447 198 T HN 0.542 nan 8.240 nan 0.000 0.491 199 N N 1.473 120.284 118.700 0.186 0.000 2.184 199 N HA 0.175 4.915 4.740 0.000 0.000 0.206 199 N C -0.690 174.965 175.510 0.241 0.000 1.151 199 N CA 0.019 53.152 53.050 0.138 0.000 0.878 199 N CB 0.559 39.079 38.487 0.055 0.000 1.014 199 N HN 0.657 nan 8.380 nan 0.000 0.512 200 D N 0.584 121.128 120.400 0.239 0.000 2.347 200 D HA 0.107 4.747 4.640 0.000 0.000 0.235 200 D C 0.595 176.952 176.300 0.095 0.000 1.149 200 D CA -0.308 53.786 54.000 0.157 0.000 0.850 200 D CB 0.918 41.765 40.800 0.078 0.000 1.061 200 D HN -0.110 nan 8.370 nan 0.000 0.487 201 D N 2.745 123.226 120.400 0.135 0.000 2.116 201 D HA -0.181 4.459 4.640 0.000 0.000 0.193 201 D C 1.100 177.328 176.300 -0.120 0.000 0.998 201 D CA 1.107 55.083 54.000 -0.039 0.000 0.836 201 D CB 0.037 40.885 40.800 0.079 0.000 0.951 201 D HN 0.544 nan 8.370 nan 0.000 0.449 202 D N -0.609 119.771 120.400 -0.034 0.000 2.084 202 D HA -0.113 4.527 4.640 0.000 0.000 0.194 202 D C 1.954 178.229 176.300 -0.041 0.000 0.990 202 D CA 0.343 54.324 54.000 -0.030 0.000 0.826 202 D CB -0.168 40.631 40.800 -0.002 0.000 0.971 202 D HN -0.042 nan 8.370 nan 0.000 0.453 203 L N 0.760 121.966 121.223 -0.028 0.000 1.990 203 L HA -0.180 4.160 4.340 0.000 0.000 0.213 203 L C 2.156 178.998 176.870 -0.046 0.000 1.072 203 L CA 2.163 56.993 54.840 -0.017 0.000 0.755 203 L CB -1.202 40.860 42.059 0.006 0.000 0.889 203 L HN 0.077 nan 8.230 nan 0.000 0.432 204 A N -0.964 121.784 122.820 -0.121 0.000 1.883 204 A HA -0.184 4.136 4.320 0.000 0.000 0.217 204 A C 2.421 179.924 177.584 -0.134 0.000 1.186 204 A CA 2.268 54.194 52.037 -0.185 0.000 0.624 204 A CB -1.166 17.495 19.000 -0.566 0.000 0.822 204 A HN 0.566 nan 8.150 nan 0.000 0.444 205 A N -1.050 121.689 122.820 -0.136 0.000 1.930 205 A HA -0.099 4.221 4.320 0.000 0.000 0.217 205 A C 2.140 179.708 177.584 -0.027 0.000 1.175 205 A CA 1.748 53.742 52.037 -0.071 0.000 0.627 205 A CB -0.343 18.622 19.000 -0.058 0.000 0.815 205 A HN 0.319 nan 8.150 nan 0.000 0.443 206 K N -0.407 119.981 120.400 -0.020 0.000 2.057 206 K HA -0.076 4.244 4.320 0.000 0.000 0.207 206 K C 1.993 178.606 176.600 0.022 0.000 1.049 206 K CA 1.706 57.995 56.287 0.003 0.000 0.931 206 K CB -0.453 32.051 32.500 0.007 0.000 0.714 206 K HN 0.621 nan 8.250 nan 0.000 0.440 207 M N -0.090 119.524 119.600 0.024 0.000 2.080 207 M HA -0.194 4.286 4.480 0.000 0.000 0.260 207 M C 2.170 178.510 176.300 0.067 0.000 1.068 207 M CA 1.747 57.080 55.300 0.055 0.000 1.109 207 M CB -0.324 32.305 32.600 0.049 0.000 1.342 207 M HN 0.034 nan 8.290 nan 0.000 0.405 208 R N 0.052 120.576 120.500 0.040 0.000 2.120 208 R HA -0.127 4.213 4.340 0.000 0.000 0.234 208 R C 2.206 178.538 176.300 0.052 0.000 1.123 208 R CA 1.142 57.271 56.100 0.049 0.000 0.975 208 R CB -0.591 29.726 30.300 0.027 0.000 0.866 208 R HN 0.284 nan 8.270 nan 0.000 0.446 209 L N 0.902 122.147 121.223 0.036 0.000 2.027 209 L HA -0.093 4.247 4.340 0.000 0.000 0.206 209 L C 1.888 178.778 176.870 0.035 0.000 1.074 209 L CA 1.609 56.469 54.840 0.033 0.000 0.745 209 L CB -0.315 41.756 42.059 0.020 0.000 0.898 209 L HN 0.076 nan 8.230 nan 0.000 0.433 210 L N -0.399 120.844 121.223 0.033 0.000 2.083 210 L HA -0.170 4.170 4.340 0.000 0.000 0.209 210 L C 2.824 179.739 176.870 0.075 0.000 1.083 210 L CA 1.582 56.429 54.840 0.013 0.000 0.752 210 L CB -0.564 41.542 42.059 0.077 0.000 0.899 210 L HN 0.330 nan 8.230 nan 0.000 0.433 211 R N 0.512 121.094 120.500 0.137 0.000 2.120 211 R HA -0.099 4.241 4.340 0.000 0.000 0.234 211 R C 1.329 177.707 176.300 0.130 0.000 1.123 211 R CA 1.275 57.485 56.100 0.184 0.000 0.975 211 R CB -0.258 30.149 30.300 0.179 0.000 0.866 211 R HN 0.339 nan 8.270 nan 0.000 0.446 212 G N 0.306 109.166 108.800 0.100 0.000 3.943 212 G HA2 0.056 4.016 3.960 0.000 0.000 0.275 212 G HA3 0.056 4.016 3.960 0.000 0.000 0.275 212 G C -0.345 174.625 174.900 0.116 0.000 1.234 212 G CA -0.349 44.814 45.100 0.105 0.000 1.522 212 G HN 0.325 nan 8.290 nan 0.000 0.636 213 Q N -0.797 119.041 119.800 0.064 0.000 2.452 213 Q HA -0.239 4.101 4.340 0.000 0.000 0.248 213 Q C 1.502 177.556 176.000 0.089 0.000 0.874 213 Q CA 1.187 57.005 55.803 0.024 0.000 1.208 213 Q CB -1.851 26.951 28.738 0.107 0.000 1.569 213 Q HN 1.624 nan 8.270 nan 0.000 0.579 214 G N 0.583 109.420 108.800 0.062 0.000 2.225 214 G HA2 -0.355 3.605 3.960 0.000 0.000 0.267 214 G HA3 -0.355 3.605 3.960 0.000 0.000 0.267 214 G C 0.072 175.127 174.900 0.258 0.000 1.024 214 G CA 0.884 46.040 45.100 0.093 0.000 0.784 214 G HN 0.397 nan 8.290 nan 0.000 0.507 215 M N 0.748 120.478 119.600 0.217 0.000 2.216 215 M HA 0.332 4.812 4.480 0.000 0.000 0.356 215 M C 0.093 176.338 176.300 -0.093 0.000 1.205 215 M CA -0.716 54.516 55.300 -0.113 0.000 1.122 215 M CB 0.620 33.112 32.600 -0.181 0.000 1.571 215 M HN 0.130 nan 8.290 nan 0.000 0.464 216 D N 6.283 126.602 120.400 -0.136 0.000 2.412 216 D HA 0.065 4.705 4.640 0.000 0.000 0.257 216 D C -1.743 174.529 176.300 -0.046 0.000 1.217 216 D CA -1.497 52.489 54.000 -0.024 0.000 0.897 216 D CB 1.067 41.909 40.800 0.070 0.000 1.132 216 D HN 0.338 nan 8.370 nan 0.000 0.493 217 P HA -0.087 nan 4.420 nan 0.000 0.223 217 P C 0.185 177.461 177.300 -0.040 0.000 1.144 217 P CA 0.876 63.960 63.100 -0.027 0.000 0.783 217 P CB 0.296 31.987 31.700 -0.014 0.000 0.771 218 N N -0.940 117.734 118.700 -0.044 0.000 2.187 218 N HA 0.076 4.816 4.740 0.000 0.000 0.212 218 N C 0.318 175.782 175.510 -0.076 0.000 1.152 218 N CA -0.043 52.973 53.050 -0.057 0.000 0.872 218 N CB 1.004 39.458 38.487 -0.054 0.000 1.025 218 N HN 0.124 nan 8.380 nan 0.000 0.514 219 R N 1.177 121.635 120.500 -0.071 0.000 2.713 219 R HA 0.212 4.552 4.340 0.000 0.000 0.282 219 R C -1.011 175.249 176.300 -0.067 0.000 1.472 219 R CA -0.653 55.404 56.100 -0.072 0.000 1.060 219 R CB 0.782 31.024 30.300 -0.097 0.000 1.237 219 R HN -0.218 nan 8.270 nan 0.000 0.484 220 R N 3.415 123.837 120.500 -0.130 0.000 2.485 220 R HA -0.097 4.243 4.340 0.000 0.000 0.304 220 R C -0.444 175.759 176.300 -0.161 0.000 0.934 220 R CA 1.036 56.977 56.100 -0.264 0.000 1.102 220 R CB -0.163 29.881 30.300 -0.427 0.000 0.906 220 R HN 0.623 nan 8.270 nan 0.000 0.407 221 Y N 0.851 121.070 120.300 -0.135 0.000 4.079 221 Y HA -0.284 4.266 4.550 0.000 0.000 0.223 221 Y C -0.464 175.288 175.900 -0.247 0.000 1.155 221 Y CA 0.752 58.767 58.100 -0.142 0.000 1.805 221 Y CB -2.039 36.497 38.460 0.126 0.000 1.571 221 Y HN 0.641 nan 8.280 nan 0.000 0.654 222 W N 1.715 122.720 121.300 -0.492 0.000 2.329 222 W HA 0.560 5.220 4.660 0.000 0.000 0.312 222 W C -1.369 174.786 176.519 -0.607 0.000 1.054 222 W CA -0.984 56.154 57.345 -0.344 0.000 1.245 222 W CB 0.669 30.022 29.460 -0.179 0.000 1.255 222 W HN -0.086 nan 8.180 nan 0.000 0.436 223 F N 7.555 127.198 119.950 -0.510 0.000 2.460 223 F HA 0.293 4.820 4.527 0.000 0.000 0.341 223 F C -1.139 174.443 175.800 -0.365 0.000 1.130 223 F CA -2.182 55.644 58.000 -0.290 0.000 0.962 223 F CB 1.080 39.935 39.000 -0.242 0.000 1.171 223 F HN 0.186 nan 8.300 nan 0.000 0.436 224 P HA -0.008 nan 4.420 nan 0.000 0.221 224 P C 0.075 177.373 177.300 -0.003 0.000 1.150 224 P CA 1.358 64.476 63.100 0.030 0.000 0.800 224 P CB 0.762 32.525 31.700 0.104 0.000 0.787 225 I N -5.946 114.621 120.570 -0.006 0.000 3.352 225 I HA 0.428 4.598 4.170 0.000 0.000 0.316 225 I C -0.918 175.135 176.117 -0.107 0.000 1.214 225 I CA -1.762 59.505 61.300 -0.056 0.000 0.934 225 I CB 2.082 40.046 38.000 -0.060 0.000 1.310 225 I HN -0.504 nan 8.210 nan 0.000 0.475 226 V N 1.930 121.735 119.914 -0.181 0.000 2.461 226 V HA 0.636 4.756 4.120 0.000 0.000 0.275 226 V C 0.760 176.556 176.094 -0.496 0.000 1.047 226 V CA 0.467 62.585 62.300 -0.303 0.000 0.955 226 V CB 0.255 31.911 31.823 -0.279 0.000 0.988 226 V HN 0.966 nan 8.190 nan 0.000 0.471 227 G N 3.361 111.816 108.800 -0.575 0.000 3.209 227 G HA2 0.819 4.779 3.960 0.000 0.000 0.236 227 G HA3 0.819 4.779 3.960 0.000 0.000 0.236 227 G C -1.417 172.842 174.900 -1.069 0.000 1.329 227 G CA -0.535 44.087 45.100 -0.796 0.000 1.015 227 G HN 0.409 nan 8.290 nan 0.000 0.571 228 F N -1.668 118.093 119.950 -0.315 0.000 2.675 228 F HA 0.463 4.990 4.527 -0.000 0.000 0.324 228 F C -0.159 175.431 175.800 -0.350 0.000 1.106 228 F CA -1.199 56.493 58.000 -0.513 0.000 0.970 228 F CB 1.844 40.089 39.000 -1.259 0.000 1.385 228 F HN 0.278 nan 8.300 nan 0.000 0.489 229 N N 0.731 119.394 118.700 -0.061 0.000 2.767 229 N HA 0.149 4.889 4.740 0.000 0.000 0.238 229 N C -0.907 174.767 175.510 0.275 0.000 1.083 229 N CA 0.004 53.103 53.050 0.081 0.000 0.964 229 N CB -0.211 38.328 38.487 0.087 0.000 1.252 229 N HN 0.462 nan 8.380 nan 0.000 0.512 230 Y N 0.847 121.229 120.300 0.137 0.000 2.557 230 Y HA 0.338 4.888 4.550 -0.000 0.000 0.247 230 Y C 0.631 176.588 175.900 0.095 0.000 1.164 230 Y CA -0.563 57.596 58.100 0.098 0.000 1.218 230 Y CB 0.084 38.589 38.460 0.075 0.000 1.210 230 Y HN 0.178 nan 8.280 nan 0.000 0.529 231 R N 0.989 121.637 120.500 0.245 0.000 2.590 231 R HA 0.157 4.497 4.340 0.000 0.000 0.274 231 R C 0.362 176.763 176.300 0.168 0.000 1.061 231 R CA -0.084 56.127 56.100 0.184 0.000 1.081 231 R CB 0.818 31.213 30.300 0.158 0.000 0.984 231 R HN 0.187 nan 8.270 nan 0.000 0.448 232 M N 1.927 121.623 119.600 0.160 0.000 2.274 232 M HA 0.114 4.594 4.480 0.000 0.000 0.344 232 M C 0.253 176.645 176.300 0.152 0.000 1.161 232 M CA -0.166 55.231 55.300 0.161 0.000 1.126 232 M CB 1.337 34.051 32.600 0.189 0.000 1.522 232 M HN 0.740 nan 8.290 nan 0.000 0.461 233 T N 0.515 115.151 114.554 0.137 0.000 2.816 233 T HA 0.176 4.526 4.350 0.000 0.000 0.282 233 T C 0.726 175.507 174.700 0.135 0.000 0.993 233 T CA -0.553 61.626 62.100 0.132 0.000 0.994 233 T CB 0.707 69.642 68.868 0.111 0.000 1.025 233 T HN 0.832 nan 8.240 nan 0.000 0.529 234 N N -0.058 118.736 118.700 0.156 0.000 2.244 234 N HA 0.001 4.741 4.740 0.000 0.000 0.183 234 N C 1.652 177.211 175.510 0.082 0.000 1.016 234 N CA 0.961 54.125 53.050 0.190 0.000 0.866 234 N CB -0.592 38.058 38.487 0.272 0.000 0.980 234 N HN 0.694 nan 8.380 nan 0.000 0.430 235 I N 0.259 120.855 120.570 0.044 0.000 2.202 235 I HA -0.247 3.924 4.170 0.000 0.000 0.242 235 I C 2.131 178.192 176.117 -0.094 0.000 1.091 235 I CA 0.933 62.206 61.300 -0.044 0.000 1.368 235 I CB -0.213 37.785 38.000 -0.003 0.000 1.058 235 I HN 0.230 nan 8.210 nan 0.000 0.410 236 Q N 0.523 120.307 119.800 -0.028 0.000 2.084 236 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 236 Q C 2.395 178.311 176.000 -0.141 0.000 0.978 236 Q CA 1.874 57.650 55.803 -0.044 0.000 0.844 236 Q CB -0.277 28.494 28.738 0.055 0.000 0.898 236 Q HN 0.563 nan 8.270 nan 0.000 0.426 237 A N 0.773 123.555 122.820 -0.064 0.000 1.972 237 A HA -0.103 4.217 4.320 0.000 0.000 0.219 237 A C 2.229 179.594 177.584 -0.364 0.000 1.169 237 A CA 1.477 53.454 52.037 -0.101 0.000 0.635 237 A CB -0.695 18.423 19.000 0.196 0.000 0.810 237 A HN 0.404 nan 8.150 nan 0.000 0.446 238 A N 0.270 122.827 122.820 -0.439 0.000 1.873 238 A HA -0.071 4.249 4.320 0.000 0.000 0.215 238 A C 2.085 179.419 177.584 -0.418 0.000 1.186 238 A CA 1.484 53.036 52.037 -0.809 0.000 0.616 238 A CB -0.638 17.619 19.000 -1.237 0.000 0.823 238 A HN 0.495 nan 8.150 nan 0.000 0.442 239 I N -0.109 120.251 120.570 -0.349 0.000 2.208 239 I HA -0.222 3.948 4.170 0.000 0.000 0.245 239 I C 2.692 178.566 176.117 -0.405 0.000 1.097 239 I CA 1.187 62.315 61.300 -0.287 0.000 1.363 239 I CB -0.761 37.108 38.000 -0.218 0.000 1.051 239 I HN 0.387 nan 8.210 nan 0.000 0.413 240 G N 1.191 109.570 108.800 -0.702 0.000 2.421 240 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 240 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 240 G C 1.661 175.897 174.900 -1.107 0.000 1.171 240 G CA 0.719 45.079 45.100 -1.234 0.000 0.775 240 G HN 0.260 nan 8.290 nan 0.000 0.543 241 L N 1.435 122.098 121.223 -0.934 0.000 2.012 241 L HA 0.085 4.425 4.340 0.000 0.000 0.210 241 L C 3.095 179.964 176.870 -0.002 0.000 1.073 241 L CA 2.334 57.014 54.840 -0.268 0.000 0.748 241 L CB -0.777 41.271 42.059 -0.019 0.000 0.891 241 L HN 0.241 nan 8.230 nan 0.000 0.431 242 A N -1.241 121.624 122.820 0.074 0.000 1.908 242 A HA -0.240 4.080 4.320 0.000 0.000 0.218 242 A C 2.181 179.759 177.584 -0.011 0.000 1.181 242 A CA 1.750 53.818 52.037 0.051 0.000 0.627 242 A CB -0.594 18.303 19.000 -0.171 0.000 0.818 242 A HN 0.644 nan 8.150 nan 0.000 0.445 243 Q N -1.053 118.698 119.800 -0.082 0.000 2.050 243 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 243 Q C 2.151 178.181 176.000 0.051 0.000 0.980 243 Q CA 1.599 57.394 55.803 -0.014 0.000 0.840 243 Q CB -0.534 28.111 28.738 -0.155 0.000 0.898 243 Q HN 0.616 nan 8.270 nan 0.000 0.424 244 L N 1.462 122.679 121.223 -0.010 0.000 2.141 244 L HA -0.130 4.210 4.340 0.000 0.000 0.209 244 L C 1.837 178.716 176.870 0.015 0.000 1.094 244 L CA 1.645 56.496 54.840 0.018 0.000 0.763 244 L CB -0.340 41.807 42.059 0.146 0.000 0.908 244 L HN 0.142 nan 8.230 nan 0.000 0.437 245 E N -0.346 119.887 120.200 0.055 0.000 2.209 245 E HA -0.196 4.154 4.350 0.000 0.000 0.196 245 E C 1.142 177.760 176.600 0.030 0.000 0.993 245 E CA 1.069 57.503 56.400 0.058 0.000 0.819 245 E CB -0.001 29.752 29.700 0.087 0.000 0.745 245 E HN 0.482 nan 8.360 nan 0.000 0.477 246 R N 0.067 120.593 120.500 0.043 0.000 2.700 246 R HA 0.128 4.468 4.340 0.000 0.000 0.377 246 R C 1.331 177.668 176.300 0.062 0.000 1.130 246 R CA -0.188 55.898 56.100 -0.024 0.000 1.055 246 R CB 0.718 30.910 30.300 -0.180 0.000 1.387 246 R HN -0.019 nan 8.270 nan 0.000 0.580 247 V N 0.882 120.847 119.914 0.084 0.000 2.392 247 V HA -0.267 3.853 4.120 0.000 0.000 0.249 247 V C 1.338 177.497 176.094 0.109 0.000 1.059 247 V CA 2.122 64.477 62.300 0.092 0.000 1.051 247 V CB 0.023 31.727 31.823 -0.199 0.000 0.658 247 V HN 0.390 nan 8.190 nan 0.000 0.455 248 D N -0.494 119.946 120.400 0.066 0.000 2.144 248 D HA -0.156 4.484 4.640 0.000 0.000 0.200 248 D C 2.101 178.429 176.300 0.046 0.000 0.978 248 D CA 1.438 55.487 54.000 0.082 0.000 0.833 248 D CB -0.029 40.817 40.800 0.076 0.000 0.961 248 D HN 0.558 nan 8.370 nan 0.000 0.470 249 E N 0.042 120.224 120.200 -0.029 0.000 2.072 249 E HA -0.128 4.222 4.350 0.000 0.000 0.191 249 E C 2.070 178.631 176.600 -0.066 0.000 0.985 249 E CA 0.752 57.098 56.400 -0.089 0.000 0.801 249 E CB -0.240 29.348 29.700 -0.187 0.000 0.750 249 E HN 0.415 nan 8.360 nan 0.000 0.452 250 H N 0.009 119.107 119.070 0.047 0.000 2.387 250 H HA -0.049 4.507 4.556 0.000 0.000 0.299 250 H C 2.072 177.458 175.328 0.096 0.000 1.090 250 H CA 1.115 57.206 56.048 0.072 0.000 1.332 250 H CB -0.177 29.633 29.762 0.081 0.000 1.386 250 H HN 0.175 nan 8.280 nan 0.000 0.516 251 L N -0.145 121.209 121.223 0.219 0.000 2.240 251 L HA -0.010 4.330 4.340 0.000 0.000 0.211 251 L C 2.756 179.699 176.870 0.122 0.000 1.106 251 L CA 0.644 55.601 54.840 0.195 0.000 0.793 251 L CB -0.296 41.885 42.059 0.203 0.000 0.927 251 L HN 0.173 nan 8.230 nan 0.000 0.446 252 A N 0.179 123.042 122.820 0.072 0.000 1.930 252 A HA -0.024 4.296 4.320 0.000 0.000 0.215 252 A C 2.566 180.133 177.584 -0.029 0.000 1.176 252 A CA 1.279 53.323 52.037 0.012 0.000 0.632 252 A CB -0.508 18.487 19.000 -0.008 0.000 0.819 252 A HN 0.332 nan 8.150 nan 0.000 0.445 253 A N -0.129 122.691 122.820 -0.000 0.000 1.908 253 A HA -0.203 4.117 4.320 0.000 0.000 0.218 253 A C 2.265 179.821 177.584 -0.047 0.000 1.181 253 A CA 1.743 53.767 52.037 -0.023 0.000 0.627 253 A CB -0.472 18.559 19.000 0.052 0.000 0.818 253 A HN 0.519 nan 8.150 nan 0.000 0.445 254 R N -0.984 119.536 120.500 0.035 0.000 2.075 254 R HA -0.114 4.226 4.340 0.000 0.000 0.232 254 R C 2.232 178.507 176.300 -0.041 0.000 1.126 254 R CA 1.496 57.626 56.100 0.050 0.000 0.963 254 R CB -0.261 30.145 30.300 0.175 0.000 0.858 254 R HN 0.708 nan 8.270 nan 0.000 0.435 255 E N -0.038 120.138 120.200 -0.039 0.000 2.130 255 E HA -0.238 4.112 4.350 0.000 0.000 0.196 255 E C 2.051 178.484 176.600 -0.280 0.000 0.998 255 E CA 1.284 57.618 56.400 -0.109 0.000 0.806 255 E CB 0.089 29.753 29.700 -0.061 0.000 0.738 255 E HN 0.161 nan 8.360 nan 0.000 0.459 256 R N -0.350 119.923 120.500 -0.379 0.000 2.062 256 R HA -0.091 4.250 4.340 0.000 0.000 0.229 256 R C 2.288 177.975 176.300 -1.023 0.000 1.128 256 R CA 1.077 56.736 56.100 -0.735 0.000 0.960 256 R CB -0.084 29.777 30.300 -0.731 0.000 0.855 256 R HN 0.081 nan 8.270 nan 0.000 0.432 257 V N 0.191 119.736 119.914 -0.614 0.000 2.343 257 V HA -0.216 3.904 4.120 0.000 0.000 0.247 257 V C 2.248 178.178 176.094 -0.274 0.000 1.051 257 V CA 1.506 63.615 62.300 -0.318 0.000 1.036 257 V CB -0.140 31.623 31.823 -0.100 0.000 0.654 257 V HN 0.177 nan 8.190 nan 0.000 0.451 258 V N 0.714 120.462 119.914 -0.277 0.000 2.427 258 V HA -0.160 3.960 4.120 0.000 0.000 0.248 258 V C 2.622 178.534 176.094 -0.304 0.000 1.051 258 V CA 2.012 64.115 62.300 -0.327 0.000 1.048 258 V CB -1.257 30.241 31.823 -0.540 0.000 0.666 258 V HN 0.622 nan 8.190 nan 0.000 0.456 259 G N -0.942 107.655 108.800 -0.338 0.000 2.469 259 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 259 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 259 G C 1.307 176.123 174.900 -0.140 0.000 1.136 259 G CA 0.859 45.797 45.100 -0.270 0.000 0.759 259 G HN 0.505 nan 8.290 nan 0.000 0.562 260 W N -0.029 121.139 121.300 -0.220 0.000 2.379 260 W HA 0.078 4.738 4.660 0.000 0.000 0.307 260 W C 2.346 178.694 176.519 -0.285 0.000 1.200 260 W CA 0.431 57.618 57.345 -0.263 0.000 1.297 260 W CB -1.276 27.969 29.460 -0.358 0.000 1.140 260 W HN 0.250 nan 8.180 nan 0.000 0.507 261 Y N 0.906 121.108 120.300 -0.163 0.000 2.181 261 Y HA -0.209 4.342 4.550 0.000 0.000 0.288 261 Y C 2.510 178.278 175.900 -0.221 0.000 1.146 261 Y CA 1.569 59.438 58.100 -0.385 0.000 1.164 261 Y CB -0.920 36.844 38.460 -1.160 0.000 0.982 261 Y HN -0.095 nan 8.280 nan 0.000 0.515 262 E N -0.029 120.167 120.200 -0.007 0.000 2.058 262 E HA -0.258 4.093 4.350 0.000 0.000 0.194 262 E C 2.163 178.799 176.600 0.060 0.000 0.997 262 E CA 1.217 57.654 56.400 0.062 0.000 0.801 262 E CB -0.339 29.376 29.700 0.024 0.000 0.746 262 E HN 0.566 nan 8.360 nan 0.000 0.450 263 Q N 0.649 120.477 119.800 0.046 0.000 2.083 263 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 263 Q C 1.654 177.681 176.000 0.044 0.000 0.969 263 Q CA 1.193 57.025 55.803 0.049 0.000 0.838 263 Q CB 0.121 28.899 28.738 0.066 0.000 0.900 263 Q HN 0.144 nan 8.270 nan 0.000 0.436 264 K N 0.061 120.485 120.400 0.040 0.000 2.365 264 K HA 0.061 4.381 4.320 0.000 0.000 0.197 264 K C 1.957 178.584 176.600 0.045 0.000 1.042 264 K CA 0.140 56.439 56.287 0.021 0.000 0.987 264 K CB 0.188 32.675 32.500 -0.021 0.000 0.779 264 K HN 0.192 nan 8.250 nan 0.000 0.484 265 L N 0.798 122.068 121.223 0.079 0.000 2.450 265 L HA -0.116 4.224 4.340 0.000 0.000 0.224 265 L C 2.347 179.259 176.870 0.070 0.000 1.149 265 L CA 0.433 55.331 54.840 0.096 0.000 0.816 265 L CB -0.509 41.637 42.059 0.146 0.000 0.932 265 L HN 0.211 nan 8.230 nan 0.000 0.449 266 A N 0.324 123.177 122.820 0.055 0.000 2.070 266 A HA -0.224 4.096 4.320 0.000 0.000 0.220 266 A C 2.412 180.015 177.584 0.032 0.000 1.159 266 A CA 1.329 53.391 52.037 0.042 0.000 0.656 266 A CB -0.558 18.463 19.000 0.035 0.000 0.800 266 A HN 0.421 nan 8.150 nan 0.000 0.453 267 R N -0.196 120.321 120.500 0.028 0.000 2.241 267 R HA -0.010 4.330 4.340 0.000 0.000 0.224 267 R C 1.026 177.340 176.300 0.023 0.000 1.101 267 R CA 1.191 57.303 56.100 0.019 0.000 0.995 267 R CB -0.286 30.020 30.300 0.010 0.000 0.870 267 R HN 0.534 nan 8.270 nan 0.000 0.463 268 L N -0.320 120.923 121.223 0.033 0.000 2.554 268 L HA 0.273 4.613 4.340 0.000 0.000 0.225 268 L C 1.422 178.311 176.870 0.032 0.000 1.104 268 L CA 0.197 55.057 54.840 0.034 0.000 0.866 268 L CB -0.024 42.061 42.059 0.044 0.000 1.047 268 L HN 0.438 nan 8.230 nan 0.000 0.468 269 G N 2.323 111.143 108.800 0.033 0.000 2.596 269 G HA2 -0.445 3.515 3.960 0.000 0.000 0.295 269 G HA3 -0.445 3.515 3.960 0.000 0.000 0.295 269 G C 0.641 175.559 174.900 0.031 0.000 1.240 269 G CA 0.544 45.662 45.100 0.029 0.000 0.985 269 G HN 0.526 nan 8.290 nan 0.000 0.555 270 N N 1.348 120.063 118.700 0.025 0.000 2.449 270 N HA 0.016 4.756 4.740 0.000 0.000 0.191 270 N C 1.786 177.309 175.510 0.023 0.000 1.161 270 N CA 1.081 54.145 53.050 0.023 0.000 0.863 270 N CB -0.239 38.258 38.487 0.018 0.000 0.980 270 N HN 0.746 nan 8.380 nan 0.000 0.458 271 R N -0.039 120.476 120.500 0.024 0.000 2.189 271 R HA 0.045 4.385 4.340 0.000 0.000 0.218 271 R C 0.481 176.796 176.300 0.026 0.000 1.074 271 R CA 0.820 56.934 56.100 0.023 0.000 0.991 271 R CB 0.034 30.346 30.300 0.021 0.000 0.883 271 R HN 0.295 nan 8.270 nan 0.000 0.457 272 V N -3.570 116.363 119.914 0.032 0.000 3.078 272 V HA 0.489 4.609 4.120 0.000 0.000 0.311 272 V C -0.515 175.601 176.094 0.037 0.000 1.138 272 V CA -0.986 61.334 62.300 0.035 0.000 1.007 272 V CB 2.304 34.154 31.823 0.045 0.000 1.045 272 V HN -0.217 nan 8.190 nan 0.000 0.432 273 T N 3.053 117.627 114.554 0.034 0.000 2.772 273 T HA 0.402 4.752 4.350 0.000 0.000 0.288 273 T C -0.145 174.575 174.700 0.033 0.000 0.994 273 T CA -0.585 61.534 62.100 0.032 0.000 0.951 273 T CB 0.725 69.603 68.868 0.017 0.000 0.933 273 T HN 1.056 nan 8.240 nan 0.000 0.447 274 K N 4.601 125.028 120.400 0.045 0.000 2.382 274 K HA 0.224 4.544 4.320 0.000 0.000 0.275 274 K C -2.342 174.258 176.600 -0.001 0.000 1.009 274 K CA -1.332 54.971 56.287 0.026 0.000 0.970 274 K CB 0.159 32.721 32.500 0.103 0.000 0.934 274 K HN 0.207 nan 8.250 nan 0.000 0.479 275 P HA -0.080 nan 4.420 nan 0.000 0.263 275 P C -0.916 176.472 177.300 0.148 0.000 1.195 275 P CA 0.192 63.314 63.100 0.038 0.000 0.762 275 P CB 0.364 32.041 31.700 -0.038 0.000 0.799 276 H N 3.137 122.254 119.070 0.078 0.000 2.732 276 H HA 0.282 4.838 4.556 0.000 0.000 0.351 276 H C -0.738 174.691 175.328 0.168 0.000 1.090 276 H CA 0.011 56.112 56.048 0.088 0.000 1.431 276 H CB 0.509 30.285 29.762 0.023 0.000 1.447 276 H HN 0.064 nan 8.280 nan 0.000 0.582 277 V N 5.146 124.824 119.914 -0.393 0.000 2.376 277 V HA 0.484 4.604 4.120 0.000 0.000 0.287 277 V C 0.250 176.140 176.094 -0.340 0.000 1.015 277 V CA -0.536 61.676 62.300 -0.147 0.000 0.834 277 V CB 0.869 32.738 31.823 0.076 0.000 1.001 277 V HN 1.083 nan 8.190 nan 0.000 0.428 278 A N 4.836 127.567 122.820 -0.148 0.000 2.386 278 A HA 0.579 4.899 4.320 0.000 0.000 0.248 278 A C 0.616 178.190 177.584 -0.016 0.000 1.082 278 A CA -0.228 51.783 52.037 -0.044 0.000 0.789 278 A CB 0.237 19.276 19.000 0.065 0.000 1.025 278 A HN 0.908 nan 8.150 nan 0.000 0.490 279 L N 1.939 123.157 121.223 -0.008 0.000 2.672 279 L HA 0.028 4.368 4.340 0.000 0.000 0.236 279 L C 1.929 178.770 176.870 -0.048 0.000 1.186 279 L CA 0.673 55.504 54.840 -0.015 0.000 0.977 279 L CB -0.762 41.291 42.059 -0.010 0.000 1.203 279 L HN 0.996 nan 8.230 nan 0.000 0.448 280 T N -3.209 111.309 114.554 -0.060 0.000 2.995 280 T HA 0.268 4.618 4.350 0.000 0.000 0.269 280 T C 0.984 175.575 174.700 -0.182 0.000 1.091 280 T CA 0.592 62.578 62.100 -0.190 0.000 1.128 280 T CB 0.280 69.037 68.868 -0.186 0.000 0.891 280 T HN 0.451 nan 8.240 nan 0.000 0.492 281 G N 0.232 109.002 108.800 -0.052 0.000 2.336 281 G HA2 0.379 4.339 3.960 0.000 0.000 0.286 281 G HA3 0.379 4.339 3.960 0.000 0.000 0.286 281 G C -1.726 173.201 174.900 0.045 0.000 1.269 281 G CA -1.197 43.892 45.100 -0.017 0.000 0.873 281 G HN 0.307 nan 8.290 nan 0.000 0.494 282 R N 0.483 121.022 120.500 0.064 0.000 2.347 282 R HA 0.308 4.648 4.340 0.000 0.000 0.304 282 R C -0.864 175.531 176.300 0.160 0.000 1.072 282 R CA -0.488 55.683 56.100 0.117 0.000 0.980 282 R CB 0.222 30.588 30.300 0.111 0.000 0.986 282 R HN 0.590 nan 8.270 nan 0.000 0.448 283 H N 5.137 124.256 119.070 0.081 0.000 2.556 283 H HA 0.091 4.647 4.556 0.000 0.000 0.310 283 H C 0.761 176.159 175.328 0.116 0.000 1.057 283 H CA -0.577 55.469 56.048 -0.003 0.000 1.264 283 H CB 1.437 31.124 29.762 -0.126 0.000 1.404 283 H HN 0.475 nan 8.280 nan 0.000 0.462 284 V N 2.886 123.054 119.914 0.424 0.000 3.461 284 V HA 0.116 4.236 4.120 0.000 0.000 0.267 284 V C 0.527 176.943 176.094 0.538 0.000 1.186 284 V CA 0.162 62.720 62.300 0.430 0.000 1.154 284 V CB -1.319 30.711 31.823 0.345 0.000 0.802 284 V HN 0.679 nan 8.190 nan 0.000 0.474 285 F N -0.370 119.897 119.950 0.529 0.000 2.797 285 F HA -0.206 4.321 4.527 0.000 0.000 0.273 285 F C 1.008 177.034 175.800 0.376 0.000 1.020 285 F CA 0.790 59.008 58.000 0.364 0.000 0.961 285 F CB -1.886 37.205 39.000 0.152 0.000 1.020 285 F HN 0.581 nan 8.300 nan 0.000 0.840 286 W N 1.444 122.958 121.300 0.356 0.000 2.338 286 W HA -0.007 4.653 4.660 -0.000 0.000 0.304 286 W C 0.823 177.524 176.519 0.302 0.000 1.212 286 W CA 1.603 59.130 57.345 0.303 0.000 1.264 286 W CB 0.135 29.757 29.460 0.269 0.000 1.142 286 W HN 0.073 nan 8.180 nan 0.000 0.512 287 M N 0.202 119.844 119.600 0.069 0.000 2.393 287 M HA 0.130 4.610 4.480 0.000 0.000 0.299 287 M C -1.739 174.599 176.300 0.065 0.000 1.103 287 M CA -1.263 53.901 55.300 -0.226 0.000 0.910 287 M CB 1.069 33.287 32.600 -0.636 0.000 1.659 287 M HN -0.087 nan 8.290 nan 0.000 0.445 288 Y N 2.118 122.383 120.300 -0.058 0.000 2.404 288 Y HA 0.374 4.924 4.550 0.000 0.000 0.344 288 Y C -0.300 175.454 175.900 -0.244 0.000 0.995 288 Y CA 0.445 58.529 58.100 -0.028 0.000 1.201 288 Y CB 0.675 38.957 38.460 -0.297 0.000 1.151 288 Y HN 0.573 nan 8.280 nan 0.000 0.517 289 T N 7.203 121.494 114.554 -0.438 0.000 2.788 289 T HA 0.476 4.827 4.350 0.000 0.000 0.296 289 T C -0.481 174.070 174.700 -0.248 0.000 1.009 289 T CA -0.690 61.143 62.100 -0.446 0.000 0.949 289 T CB 0.213 68.581 68.868 -0.833 0.000 0.946 289 T HN 0.530 nan 8.240 nan 0.000 0.453 290 V N 1.806 121.619 119.914 -0.170 0.000 2.966 290 V HA 0.702 4.822 4.120 0.000 0.000 0.317 290 V C -0.195 175.927 176.094 0.047 0.000 1.070 290 V CA -1.400 60.874 62.300 -0.043 0.000 1.008 290 V CB 1.371 33.179 31.823 -0.024 0.000 1.070 290 V HN 0.715 nan 8.190 nan 0.000 0.457 291 R N 1.943 122.490 120.500 0.077 0.000 2.343 291 R HA 0.579 4.919 4.340 0.000 0.000 0.320 291 R C -0.802 175.522 176.300 0.039 0.000 0.956 291 R CA -0.737 55.410 56.100 0.080 0.000 0.836 291 R CB 1.670 32.017 30.300 0.078 0.000 1.151 291 R HN 0.677 nan 8.270 nan 0.000 0.450 292 L N 1.910 123.151 121.223 0.030 0.000 2.506 292 L HA 0.053 4.394 4.340 0.000 0.000 0.281 292 L C 1.342 178.225 176.870 0.021 0.000 1.228 292 L CA 0.140 54.993 54.840 0.021 0.000 0.850 292 L CB 0.092 42.161 42.059 0.017 0.000 1.110 292 L HN 0.768 nan 8.230 nan 0.000 0.496 293 G N 1.926 110.737 108.800 0.019 0.000 2.353 293 G HA2 -0.012 3.948 3.960 0.000 0.000 0.239 293 G HA3 -0.012 3.948 3.960 0.000 0.000 0.239 293 G C 0.640 175.549 174.900 0.015 0.000 1.295 293 G CA -0.318 44.792 45.100 0.017 0.000 0.884 293 G HN 0.885 nan 8.290 nan 0.000 0.537 294 E N 1.581 121.789 120.200 0.013 0.000 2.150 294 E HA -0.054 4.296 4.350 0.000 0.000 0.193 294 E C 2.572 179.179 176.600 0.012 0.000 0.985 294 E CA 0.820 57.228 56.400 0.013 0.000 0.814 294 E CB 0.056 29.761 29.700 0.010 0.000 0.752 294 E HN 0.605 nan 8.360 nan 0.000 0.466 295 G N 1.072 109.879 108.800 0.011 0.000 2.509 295 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 295 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 295 G C 0.691 175.598 174.900 0.011 0.000 1.124 295 G CA 0.047 45.153 45.100 0.011 0.000 0.776 295 G HN 0.042 nan 8.290 nan 0.000 0.547 296 L N 1.112 122.343 121.223 0.012 0.000 2.482 296 L HA 0.101 4.441 4.340 0.000 0.000 0.273 296 L C 2.064 178.941 176.870 0.012 0.000 1.228 296 L CA 0.213 55.060 54.840 0.012 0.000 0.827 296 L CB 0.989 43.055 42.059 0.013 0.000 1.099 296 L HN 0.244 nan 8.230 nan 0.000 0.494 297 S N -1.038 114.668 115.700 0.011 0.000 2.470 297 S HA -0.032 4.438 4.470 0.000 0.000 0.222 297 S C 0.979 175.585 174.600 0.012 0.000 1.024 297 S CA 0.083 58.289 58.200 0.011 0.000 0.931 297 S CB 0.104 63.309 63.200 0.009 0.000 0.791 297 S HN 0.719 nan 8.310 nan 0.000 0.513 298 T N 2.798 117.359 114.554 0.012 0.000 2.748 298 T HA 0.412 4.762 4.350 0.000 0.000 0.304 298 T C 0.224 174.932 174.700 0.014 0.000 1.041 298 T CA 0.450 62.558 62.100 0.012 0.000 1.033 298 T CB 0.580 69.455 68.868 0.011 0.000 0.995 298 T HN 0.655 nan 8.240 nan 0.000 0.536 299 T N 1.234 115.797 114.554 0.015 0.000 2.945 299 T HA 0.435 4.785 4.350 0.000 0.000 0.286 299 T C 1.289 175.998 174.700 0.016 0.000 1.025 299 T CA -1.019 61.092 62.100 0.018 0.000 1.039 299 T CB 1.445 70.326 68.868 0.022 0.000 1.068 299 T HN 0.486 nan 8.240 nan 0.000 0.497 300 R N 0.682 121.192 120.500 0.016 0.000 2.096 300 R HA -0.144 4.196 4.340 0.000 0.000 0.240 300 R C 1.186 177.491 176.300 0.008 0.000 1.139 300 R CA 2.228 58.333 56.100 0.008 0.000 0.952 300 R CB -1.071 29.231 30.300 0.004 0.000 0.854 300 R HN 0.774 nan 8.270 nan 0.000 0.436 301 D N 0.009 120.421 120.400 0.020 0.000 2.178 301 D HA -0.137 4.503 4.640 0.000 0.000 0.202 301 D C 1.887 178.199 176.300 0.020 0.000 0.974 301 D CA 0.848 54.863 54.000 0.025 0.000 0.841 301 D CB -0.124 40.701 40.800 0.042 0.000 0.953 301 D HN 0.199 nan 8.370 nan 0.000 0.478 302 Q N 0.517 120.328 119.800 0.018 0.000 2.079 302 Q HA -0.063 4.278 4.340 0.000 0.000 0.200 302 Q C 2.067 178.074 176.000 0.012 0.000 0.974 302 Q CA 0.801 56.613 55.803 0.015 0.000 0.840 302 Q CB -0.322 28.425 28.738 0.015 0.000 0.898 302 Q HN 0.072 nan 8.270 nan 0.000 0.430 303 V N 0.453 120.373 119.914 0.009 0.000 2.332 303 V HA -0.262 3.858 4.120 0.000 0.000 0.248 303 V C 2.160 178.257 176.094 0.004 0.000 1.055 303 V CA 1.770 64.074 62.300 0.006 0.000 1.038 303 V CB -0.505 31.320 31.823 0.003 0.000 0.651 303 V HN 0.407 nan 8.190 nan 0.000 0.450 304 I N -0.668 119.903 120.570 0.002 0.000 2.394 304 I HA -0.239 3.931 4.170 0.000 0.000 0.251 304 I C 2.488 178.610 176.117 0.009 0.000 1.136 304 I CA 1.484 62.785 61.300 0.001 0.000 1.425 304 I CB -0.371 37.630 38.000 0.001 0.000 1.079 304 I HN 0.294 nan 8.210 nan 0.000 0.425 305 K N 0.590 120.998 120.400 0.013 0.000 2.057 305 K HA -0.155 4.165 4.320 0.000 0.000 0.206 305 K C 1.679 178.286 176.600 0.012 0.000 1.050 305 K CA 1.404 57.700 56.287 0.015 0.000 0.935 305 K CB -0.081 32.429 32.500 0.016 0.000 0.715 305 K HN 0.200 nan 8.250 nan 0.000 0.439 306 D N 0.945 121.351 120.400 0.010 0.000 2.178 306 D HA -0.123 4.517 4.640 0.000 0.000 0.201 306 D C 1.849 178.154 176.300 0.008 0.000 0.980 306 D CA 0.954 54.960 54.000 0.009 0.000 0.842 306 D CB -0.067 40.738 40.800 0.008 0.000 0.948 306 D HN 0.135 nan 8.370 nan 0.000 0.472 307 L N 0.487 121.715 121.223 0.008 0.000 2.109 307 L HA -0.136 4.204 4.340 0.000 0.000 0.207 307 L C 2.173 179.049 176.870 0.010 0.000 1.086 307 L CA 0.847 55.693 54.840 0.009 0.000 0.760 307 L CB -0.283 41.781 42.059 0.009 0.000 0.910 307 L HN -0.066 nan 8.230 nan 0.000 0.437 308 D N 0.637 121.044 120.400 0.012 0.000 2.104 308 D HA -0.205 4.435 4.640 0.000 0.000 0.194 308 D C 2.159 178.466 176.300 0.012 0.000 0.994 308 D CA 1.599 55.607 54.000 0.014 0.000 0.830 308 D CB 0.133 40.943 40.800 0.016 0.000 0.959 308 D HN 0.217 nan 8.370 nan 0.000 0.452 309 A N 0.070 122.896 122.820 0.010 0.000 2.024 309 A HA -0.077 4.243 4.320 0.000 0.000 0.220 309 A C 2.328 179.916 177.584 0.006 0.000 1.164 309 A CA 0.839 52.881 52.037 0.008 0.000 0.643 309 A CB -0.652 18.353 19.000 0.008 0.000 0.806 309 A HN 0.408 nan 8.150 nan 0.000 0.451 310 L N -1.024 120.203 121.223 0.006 0.000 2.612 310 L HA 0.187 4.527 4.340 0.000 0.000 0.230 310 L C 1.485 178.356 176.870 0.003 0.000 1.140 310 L CA 0.437 55.278 54.840 0.003 0.000 0.896 310 L CB -0.243 41.817 42.059 0.002 0.000 1.065 310 L HN 0.586 nan 8.230 nan 0.000 0.447 311 G N 1.181 109.985 108.800 0.006 0.000 2.160 311 G HA2 -0.284 3.677 3.960 0.000 0.000 0.244 311 G HA3 -0.284 3.677 3.960 0.000 0.000 0.244 311 G C -0.051 174.856 174.900 0.012 0.000 1.022 311 G CA -0.018 45.087 45.100 0.008 0.000 0.741 311 G HN 0.339 nan 8.290 nan 0.000 0.508 312 I N 0.174 120.752 120.570 0.014 0.000 2.447 312 I HA 0.375 4.545 4.170 0.000 0.000 0.287 312 I C 0.234 176.364 176.117 0.022 0.000 1.023 312 I CA -0.817 60.494 61.300 0.020 0.000 1.083 312 I CB 1.928 39.939 38.000 0.018 0.000 1.245 312 I HN 0.195 nan 8.210 nan 0.000 0.434 313 E N 4.920 125.137 120.200 0.029 0.000 2.331 313 E HA 0.518 4.868 4.350 0.000 0.000 0.272 313 E C -0.648 175.961 176.600 0.015 0.000 1.036 313 E CA -0.170 56.245 56.400 0.026 0.000 0.864 313 E CB 1.017 30.738 29.700 0.035 0.000 1.035 313 E HN 0.706 nan 8.360 nan 0.000 0.408 314 S N 3.652 119.352 115.700 -0.000 0.000 2.688 314 S HA 0.687 5.157 4.470 0.000 0.000 0.275 314 S C -0.993 173.582 174.600 -0.041 0.000 1.175 314 S CA -1.171 57.011 58.200 -0.030 0.000 0.818 314 S CB 1.730 64.910 63.200 -0.033 0.000 1.157 314 S HN 0.415 nan 8.310 nan 0.000 0.482 315 R N 0.366 120.814 120.500 -0.087 0.000 2.808 315 R HA 0.703 5.043 4.340 0.000 0.000 0.272 315 R C -3.146 173.070 176.300 -0.140 0.000 0.995 315 R CA -2.042 54.004 56.100 -0.089 0.000 0.917 315 R CB 1.767 31.999 30.300 -0.114 0.000 1.217 315 R HN 0.561 nan 8.270 nan 0.000 0.471 316 P HA 0.218 nan 4.420 nan 0.000 0.282 316 P C -0.076 177.062 177.300 -0.270 0.000 1.259 316 P CA -0.564 62.431 63.100 -0.176 0.000 0.826 316 P CB 0.811 32.409 31.700 -0.170 0.000 1.064 317 V N 2.318 122.073 119.914 -0.265 0.000 2.763 317 V HA -0.052 4.068 4.120 0.000 0.000 0.306 317 V C 0.631 176.611 176.094 -0.191 0.000 1.059 317 V CA 0.346 62.476 62.300 -0.283 0.000 1.138 317 V CB -1.002 30.733 31.823 -0.147 0.000 0.940 317 V HN 0.317 nan 8.190 nan 0.000 0.489 318 F N 4.045 124.026 119.950 0.052 0.000 2.635 318 F HA 0.046 4.573 4.527 0.000 0.000 0.379 318 F C 1.149 176.922 175.800 -0.046 0.000 1.094 318 F CA 0.246 58.263 58.000 0.027 0.000 1.300 318 F CB -0.371 38.697 39.000 0.114 0.000 1.035 318 F HN 0.470 nan 8.300 nan 0.000 0.581 319 H N 3.291 122.507 119.070 0.244 0.000 2.848 319 H HA 0.132 4.688 4.556 0.000 0.000 0.317 319 H C -2.027 173.368 175.328 0.113 0.000 1.046 319 H CA -1.620 54.504 56.048 0.126 0.000 1.470 319 H CB 0.398 30.205 29.762 0.076 0.000 1.483 319 H HN 0.220 nan 8.280 nan 0.000 0.548 320 P HA -0.049 nan 4.420 nan 0.000 0.268 320 P C 1.295 178.660 177.300 0.109 0.000 1.205 320 P CA -0.262 62.932 63.100 0.157 0.000 0.771 320 P CB 0.733 32.542 31.700 0.181 0.000 0.858 321 M N 2.204 121.874 119.600 0.116 0.000 2.144 321 M HA -0.193 4.287 4.480 0.000 0.000 0.260 321 M C 1.811 178.215 176.300 0.173 0.000 1.067 321 M CA 2.013 57.380 55.300 0.111 0.000 1.095 321 M CB -1.723 30.849 32.600 -0.048 0.000 1.365 321 M HN 0.557 nan 8.290 nan 0.000 0.406 322 H N -0.006 119.081 119.070 0.029 0.000 2.555 322 H HA 0.071 4.627 4.556 -0.000 0.000 0.269 322 H C 1.670 177.020 175.328 0.037 0.000 0.988 322 H CA 0.997 57.060 56.048 0.025 0.000 1.178 322 H CB -1.070 28.688 29.762 -0.008 0.000 1.373 322 H HN 0.618 nan 8.280 nan 0.000 0.588 323 I N -2.817 117.575 120.570 -0.297 0.000 3.883 323 I HA 0.259 4.429 4.170 0.000 0.000 0.326 323 I C 0.459 176.515 176.117 -0.102 0.000 1.283 323 I CA -0.229 60.924 61.300 -0.244 0.000 1.161 323 I CB 0.135 37.949 38.000 -0.310 0.000 1.012 323 I HN -0.099 nan 8.210 nan 0.000 0.421 324 M N 1.109 120.683 119.600 -0.044 0.000 2.573 324 M HA 0.409 4.889 4.480 0.000 0.000 0.309 324 M C -1.606 174.672 176.300 -0.038 0.000 1.202 324 M CA -1.668 53.605 55.300 -0.045 0.000 0.975 324 M CB 0.802 33.388 32.600 -0.024 0.000 1.600 324 M HN -0.289 nan 8.290 nan 0.000 0.479 325 P HA -0.096 nan 4.420 nan 0.000 0.216 325 P C -1.531 175.703 177.300 -0.110 0.000 1.153 325 P CA 1.570 64.629 63.100 -0.068 0.000 0.858 325 P CB -1.273 30.384 31.700 -0.072 0.000 0.789 326 P HA -0.093 nan 4.420 nan 0.000 0.226 326 P C 0.359 177.270 177.300 -0.649 0.000 1.153 326 P CA 1.376 64.190 63.100 -0.476 0.000 0.777 326 P CB -0.286 31.017 31.700 -0.661 0.000 0.794 327 Y N -2.408 117.911 120.300 0.031 0.000 2.675 327 Y HA 0.507 5.057 4.550 -0.001 0.000 0.248 327 Y C 2.006 177.836 175.900 -0.117 0.000 1.161 327 Y CA -0.561 57.483 58.100 -0.093 0.000 1.203 327 Y CB -0.698 37.683 38.460 -0.132 0.000 1.262 327 Y HN -0.150 nan 8.280 nan 0.000 0.544 328 A N 0.299 123.175 122.820 0.093 0.000 2.076 328 A HA -0.223 4.097 4.320 0.000 0.000 0.220 328 A C 1.972 179.611 177.584 0.091 0.000 1.160 328 A CA 2.044 54.132 52.037 0.086 0.000 0.653 328 A CB -0.923 18.114 19.000 0.062 0.000 0.801 328 A HN 0.687 nan 8.150 nan 0.000 0.455 329 H N -0.881 118.225 119.070 0.059 0.000 2.559 329 H HA 0.131 4.686 4.556 -0.001 0.000 0.273 329 H C 1.115 176.481 175.328 0.063 0.000 1.000 329 H CA 1.003 57.079 56.048 0.047 0.000 1.195 329 H CB -0.394 29.383 29.762 0.024 0.000 1.368 329 H HN 0.479 nan 8.280 nan 0.000 0.592 330 L N 0.968 122.022 121.223 -0.283 0.000 2.667 330 L HA 0.390 4.730 4.340 0.000 0.000 0.232 330 L C 1.098 177.919 176.870 -0.083 0.000 1.138 330 L CA -0.232 54.489 54.840 -0.199 0.000 0.921 330 L CB 0.066 41.972 42.059 -0.256 0.000 1.180 330 L HN 0.144 nan 8.230 nan 0.000 0.487 331 A N 1.022 123.841 122.820 -0.001 0.000 2.520 331 A HA 0.378 4.698 4.320 0.000 0.000 0.235 331 A C 0.647 178.208 177.584 -0.038 0.000 1.065 331 A CA 0.604 52.657 52.037 0.026 0.000 0.764 331 A CB 0.082 19.164 19.000 0.137 0.000 1.002 331 A HN 0.370 nan 8.150 nan 0.000 0.502 332 T N -1.738 112.755 114.554 -0.102 0.000 2.838 332 T HA 0.540 4.890 4.350 0.000 0.000 0.292 332 T C -0.129 174.531 174.700 -0.067 0.000 1.113 332 T CA 0.033 62.086 62.100 -0.077 0.000 1.008 332 T CB 1.391 70.199 68.868 -0.101 0.000 1.259 332 T HN 0.568 nan 8.240 nan 0.000 0.520 333 D N -1.071 119.305 120.400 -0.041 0.000 2.325 333 D HA 0.181 4.821 4.640 0.000 0.000 0.225 333 D C 0.276 176.556 176.300 -0.034 0.000 1.096 333 D CA -0.174 53.813 54.000 -0.022 0.000 0.844 333 D CB 0.098 40.893 40.800 -0.008 0.000 0.925 333 D HN 0.478 nan 8.370 nan 0.000 0.513 334 D N 0.250 120.610 120.400 -0.066 0.000 2.788 334 D HA 0.179 4.819 4.640 0.000 0.000 0.289 334 D C -0.144 176.101 176.300 -0.091 0.000 1.340 334 D CA -0.245 53.718 54.000 -0.062 0.000 0.831 334 D CB 0.023 40.787 40.800 -0.059 0.000 1.103 334 D HN 0.189 nan 8.370 nan 0.000 0.476 335 L N 0.417 121.570 121.223 -0.116 0.000 3.218 335 L HA 0.309 4.649 4.340 0.000 0.000 0.279 335 L C 1.763 178.636 176.870 0.006 0.000 1.287 335 L CA -0.227 54.524 54.840 -0.148 0.000 1.024 335 L CB 0.552 42.302 42.059 -0.514 0.000 1.409 335 L HN -0.169 nan 8.230 nan 0.000 0.580 336 K N 0.386 120.797 120.400 0.018 0.000 2.097 336 K HA -0.052 4.268 4.320 0.000 0.000 0.205 336 K C 1.784 178.420 176.600 0.061 0.000 1.050 336 K CA 1.087 57.405 56.287 0.053 0.000 0.938 336 K CB 0.210 32.727 32.500 0.028 0.000 0.718 336 K HN 0.223 nan 8.250 nan 0.000 0.442 337 I N 1.246 121.840 120.570 0.041 0.000 2.353 337 I HA -0.147 4.023 4.170 0.000 0.000 0.248 337 I C 2.469 178.636 176.117 0.083 0.000 1.119 337 I CA 0.961 62.286 61.300 0.041 0.000 1.417 337 I CB -1.399 36.608 38.000 0.013 0.000 1.078 337 I HN 0.067 nan 8.210 nan 0.000 0.421 338 A N 0.846 123.729 122.820 0.104 0.000 1.877 338 A HA -0.212 4.108 4.320 0.000 0.000 0.216 338 A C 2.257 179.949 177.584 0.180 0.000 1.186 338 A CA 1.616 53.749 52.037 0.160 0.000 0.620 338 A CB -0.627 18.477 19.000 0.173 0.000 0.822 338 A HN 0.450 nan 8.150 nan 0.000 0.443 339 E N -0.179 120.133 120.200 0.186 0.000 2.058 339 E HA -0.130 4.221 4.350 0.000 0.000 0.194 339 E C 2.324 178.990 176.600 0.110 0.000 0.997 339 E CA 1.093 57.582 56.400 0.148 0.000 0.801 339 E CB -0.339 29.450 29.700 0.147 0.000 0.746 339 E HN 0.618 nan 8.360 nan 0.000 0.450 340 A N 0.795 123.672 122.820 0.095 0.000 1.883 340 A HA -0.228 4.092 4.320 0.000 0.000 0.217 340 A C 2.443 180.082 177.584 0.092 0.000 1.186 340 A CA 1.469 53.550 52.037 0.074 0.000 0.624 340 A CB -0.969 18.061 19.000 0.050 0.000 0.822 340 A HN 0.402 nan 8.150 nan 0.000 0.444 341 C N -1.047 118.329 119.300 0.127 0.000 2.429 341 C HA 0.010 4.470 4.460 0.000 0.000 0.277 341 C C 2.955 178.045 174.990 0.167 0.000 1.262 341 C CA 0.574 59.712 59.018 0.201 0.000 1.733 341 C CB -1.670 26.266 27.740 0.327 0.000 2.010 341 C HN 0.714 nan 8.230 nan 0.000 0.483 342 G N -0.018 108.862 108.800 0.134 0.000 2.422 342 G HA2 -0.082 3.878 3.960 0.000 0.000 0.218 342 G HA3 -0.082 3.878 3.960 0.000 0.000 0.218 342 G C 1.647 176.569 174.900 0.037 0.000 1.140 342 G CA 1.091 46.234 45.100 0.072 0.000 0.775 342 G HN 0.412 nan 8.290 nan 0.000 0.545 343 V N 2.155 122.109 119.914 0.066 0.000 2.323 343 V HA -0.088 4.032 4.120 0.000 0.000 0.244 343 V C 2.362 178.480 176.094 0.039 0.000 1.041 343 V CA 2.275 64.607 62.300 0.054 0.000 1.025 343 V CB -0.170 31.688 31.823 0.058 0.000 0.656 343 V HN 0.646 nan 8.190 nan 0.000 0.451 344 D N -0.351 120.080 120.400 0.051 0.000 2.369 344 D HA 0.151 4.791 4.640 0.000 0.000 0.211 344 D C 0.882 177.207 176.300 0.041 0.000 1.077 344 D CA 0.373 54.399 54.000 0.043 0.000 0.842 344 D CB -0.143 40.683 40.800 0.044 0.000 0.947 344 D HN 0.315 nan 8.370 nan 0.000 0.509 345 G N 0.395 109.222 108.800 0.044 0.000 2.395 345 G HA2 0.521 4.481 3.960 0.000 0.000 0.283 345 G HA3 0.521 4.481 3.960 0.000 0.000 0.283 345 G C -1.197 173.643 174.900 -0.101 0.000 1.178 345 G CA -0.537 44.570 45.100 0.011 0.000 0.837 345 G HN 0.223 nan 8.290 nan 0.000 0.518 346 L N 1.057 122.191 121.223 -0.149 0.000 2.470 346 L HA 0.441 4.781 4.340 0.000 0.000 0.268 346 L C -0.790 175.915 176.870 -0.275 0.000 0.964 346 L CA -0.785 53.945 54.840 -0.184 0.000 0.839 346 L CB 1.905 43.902 42.059 -0.103 0.000 1.276 346 L HN 0.595 nan 8.230 nan 0.000 0.403 347 N N 5.107 123.611 118.700 -0.327 0.000 2.455 347 N HA 0.604 5.344 4.740 0.000 0.000 0.280 347 N C -1.026 174.346 175.510 -0.230 0.000 1.055 347 N CA -0.526 52.295 53.050 -0.382 0.000 0.961 347 N CB 1.160 39.373 38.487 -0.457 0.000 1.121 347 N HN 0.480 nan 8.380 nan 0.000 0.476 348 L N 2.789 123.896 121.223 -0.193 0.000 2.375 348 L HA 0.499 4.839 4.340 0.000 0.000 0.268 348 L C -2.091 174.757 176.870 -0.036 0.000 1.058 348 L CA -2.251 52.527 54.840 -0.105 0.000 0.803 348 L CB 0.938 42.878 42.059 -0.198 0.000 1.212 348 L HN 0.238 nan 8.230 nan 0.000 0.451 349 P HA -0.014 nan 4.420 nan 0.000 0.260 349 P C -1.103 176.279 177.300 0.136 0.000 1.172 349 P CA 0.484 63.641 63.100 0.095 0.000 0.760 349 P CB 0.339 32.101 31.700 0.104 0.000 0.773 350 T N 2.676 117.278 114.554 0.081 0.000 3.348 350 T HA 0.515 4.865 4.350 0.000 0.000 0.328 350 T C -0.854 173.924 174.700 0.130 0.000 0.913 350 T CA -0.738 61.413 62.100 0.085 0.000 1.043 350 T CB 0.338 69.246 68.868 0.067 0.000 1.021 350 T HN 0.692 nan 8.240 nan 0.000 0.461 351 H N -0.407 118.712 119.070 0.083 0.000 2.969 351 H HA 0.698 5.254 4.556 0.000 0.000 0.304 351 H C 0.661 176.049 175.328 0.100 0.000 1.400 351 H CA -0.590 55.513 56.048 0.091 0.000 1.182 351 H CB 0.378 30.182 29.762 0.070 0.000 1.865 351 H HN 0.326 nan 8.280 nan 0.000 0.512 352 A N 0.889 123.888 122.820 0.299 0.000 2.125 352 A HA 0.112 4.432 4.320 0.000 0.000 0.219 352 A C 2.010 179.709 177.584 0.191 0.000 1.156 352 A CA 1.388 53.554 52.037 0.215 0.000 0.671 352 A CB -1.113 18.042 19.000 0.258 0.000 0.794 352 A HN 0.951 nan 8.150 nan 0.000 0.459 353 G N -0.994 108.008 108.800 0.336 0.000 3.042 353 G HA2 0.370 4.331 3.960 0.000 0.000 0.212 353 G HA3 0.370 4.331 3.960 0.000 0.000 0.212 353 G C 0.381 175.315 174.900 0.058 0.000 1.166 353 G CA -0.342 44.900 45.100 0.237 0.000 0.767 353 G HN 0.382 nan 8.290 nan 0.000 0.546 354 L N 2.276 123.386 121.223 -0.188 0.000 2.331 354 L HA 0.333 4.673 4.340 0.000 0.000 0.278 354 L C 1.096 177.969 176.870 0.005 0.000 1.106 354 L CA -0.542 54.188 54.840 -0.184 0.000 0.824 354 L CB 1.255 43.138 42.059 -0.293 0.000 1.142 354 L HN 0.122 nan 8.230 nan 0.000 0.443 355 T N -2.029 112.481 114.554 -0.074 0.000 2.912 355 T HA 0.152 4.502 4.350 0.000 0.000 0.280 355 T C 0.840 175.206 174.700 -0.556 0.000 0.989 355 T CA -0.743 61.263 62.100 -0.155 0.000 0.995 355 T CB 1.583 70.352 68.868 -0.165 0.000 1.077 355 T HN 0.695 nan 8.240 nan 0.000 0.531 356 E N 0.175 119.682 120.200 -1.154 0.000 2.153 356 E HA -0.151 4.199 4.350 0.000 0.000 0.194 356 E C 2.200 178.327 176.600 -0.788 0.000 0.988 356 E CA 1.111 56.529 56.400 -1.637 0.000 0.811 356 E CB -0.469 28.142 29.700 -1.815 0.000 0.746 356 E HN 0.787 nan 8.360 nan 0.000 0.466 357 A N 1.091 123.610 122.820 -0.500 0.000 1.969 357 A HA -0.173 4.147 4.320 0.000 0.000 0.218 357 A C 1.746 179.167 177.584 -0.271 0.000 1.169 357 A CA 1.502 53.345 52.037 -0.324 0.000 0.635 357 A CB -0.258 18.608 19.000 -0.223 0.000 0.810 357 A HN 0.224 nan 8.150 nan 0.000 0.445 358 D N 0.187 120.428 120.400 -0.265 0.000 2.144 358 D HA -0.121 4.519 4.640 0.000 0.000 0.199 358 D C 1.859 178.027 176.300 -0.221 0.000 0.984 358 D CA 0.992 54.877 54.000 -0.191 0.000 0.834 358 D CB -0.184 40.518 40.800 -0.165 0.000 0.955 358 D HN 0.343 nan 8.370 nan 0.000 0.465 359 I N 1.452 121.820 120.570 -0.337 0.000 2.252 359 I HA -0.174 3.996 4.170 0.000 0.000 0.245 359 I C 1.761 177.708 176.117 -0.283 0.000 1.102 359 I CA 1.054 62.117 61.300 -0.395 0.000 1.385 359 I CB -0.941 36.717 38.000 -0.569 0.000 1.064 359 I HN -0.063 nan 8.210 nan 0.000 0.414 360 D N 0.616 120.845 120.400 -0.286 0.000 2.123 360 D HA -0.210 4.430 4.640 0.000 0.000 0.196 360 D C 2.272 178.494 176.300 -0.129 0.000 0.992 360 D CA 1.043 54.925 54.000 -0.197 0.000 0.833 360 D CB -0.203 40.475 40.800 -0.203 0.000 0.954 360 D HN 0.293 nan 8.370 nan 0.000 0.455 361 R N 0.639 121.061 120.500 -0.129 0.000 2.081 361 R HA -0.105 4.235 4.340 0.000 0.000 0.235 361 R C 2.179 178.449 176.300 -0.050 0.000 1.131 361 R CA 0.956 57.007 56.100 -0.082 0.000 0.960 361 R CB -0.187 30.065 30.300 -0.081 0.000 0.856 361 R HN -0.006 nan 8.270 nan 0.000 0.436 362 V N 0.811 120.695 119.914 -0.050 0.000 2.358 362 V HA -0.225 3.895 4.120 0.000 0.000 0.246 362 V C 2.226 178.339 176.094 0.031 0.000 1.047 362 V CA 1.749 64.056 62.300 0.012 0.000 1.035 362 V CB -0.314 31.550 31.823 0.069 0.000 0.658 362 V HN 0.314 nan 8.190 nan 0.000 0.452 363 I N 0.285 120.863 120.570 0.014 0.000 2.394 363 I HA -0.192 3.978 4.170 0.000 0.000 0.251 363 I C 2.519 178.641 176.117 0.008 0.000 1.136 363 I CA 1.399 62.717 61.300 0.030 0.000 1.425 363 I CB -0.437 37.570 38.000 0.012 0.000 1.079 363 I HN 0.242 nan 8.210 nan 0.000 0.425 364 A N 0.338 123.149 122.820 -0.015 0.000 1.898 364 A HA -0.137 4.183 4.320 0.000 0.000 0.216 364 A C 2.522 180.102 177.584 -0.006 0.000 1.181 364 A CA 1.697 53.724 52.037 -0.017 0.000 0.620 364 A CB -0.943 18.038 19.000 -0.032 0.000 0.819 364 A HN 0.401 nan 8.150 nan 0.000 0.442 365 A N -0.154 122.664 122.820 -0.004 0.000 1.902 365 A HA -0.061 4.259 4.320 0.000 0.000 0.217 365 A C 2.174 179.763 177.584 0.010 0.000 1.181 365 A CA 1.527 53.565 52.037 0.002 0.000 0.623 365 A CB -0.651 18.351 19.000 0.003 0.000 0.818 365 A HN 0.473 nan 8.150 nan 0.000 0.443 366 L N -0.524 120.710 121.223 0.019 0.000 2.012 366 L HA -0.232 4.108 4.340 0.000 0.000 0.210 366 L C 2.455 179.335 176.870 0.017 0.000 1.073 366 L CA 1.844 56.697 54.840 0.022 0.000 0.748 366 L CB -0.654 41.426 42.059 0.036 0.000 0.891 366 L HN 0.500 nan 8.230 nan 0.000 0.431 367 D N -0.284 120.125 120.400 0.015 0.000 2.123 367 D HA -0.296 4.344 4.640 0.000 0.000 0.196 367 D C 2.209 178.514 176.300 0.007 0.000 0.992 367 D CA 1.511 55.518 54.000 0.010 0.000 0.833 367 D CB 0.049 40.852 40.800 0.006 0.000 0.954 367 D HN 0.296 nan 8.370 nan 0.000 0.455 368 Q N -0.534 119.269 119.800 0.005 0.000 2.230 368 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 368 Q C 1.857 177.861 176.000 0.005 0.000 0.963 368 Q CA 1.399 57.204 55.803 0.003 0.000 0.866 368 Q CB 0.223 28.961 28.738 0.000 0.000 0.931 368 Q HN 0.380 nan 8.270 nan 0.000 0.452 369 V N -2.335 117.584 119.914 0.007 0.000 3.643 369 V HA 0.291 4.411 4.120 0.000 0.000 0.280 369 V C 0.564 176.664 176.094 0.009 0.000 1.351 369 V CA -0.079 62.226 62.300 0.008 0.000 1.073 369 V CB 0.117 31.945 31.823 0.008 0.000 0.863 369 V HN 0.092 nan 8.190 nan 0.000 0.436 370 L N 3.647 124.877 121.223 0.011 0.000 2.358 370 L HA 0.542 4.883 4.340 0.000 0.000 0.274 370 L C -0.030 176.846 176.870 0.011 0.000 1.136 370 L CA -0.298 54.549 54.840 0.012 0.000 0.970 370 L CB 0.854 42.922 42.059 0.015 0.000 1.314 370 L HN 0.388 nan 8.230 nan 0.000 0.427 371 V N 0.000 119.920 119.914 0.010 0.000 2.409 371 V HA 0.000 4.120 4.120 0.000 0.000 0.244 371 V CA 0.000 62.306 62.300 0.009 0.000 1.235 371 V CB 0.000 31.828 31.823 0.008 0.000 1.184 371 V HN 0.000 nan 8.190 nan 0.000 0.556