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 2v9m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPMANL GIVKVDSDGA DATA SEQUENCE GYHILWGLFN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.462 32.600 -0.231 0.000 1.302 2 Q N 1.672 121.459 119.800 -0.022 0.000 2.448 2 Q HA -0.041 4.299 4.340 0.000 0.000 0.336 2 Q C -0.096 175.934 176.000 0.051 0.000 1.277 2 Q CA 0.775 56.589 55.803 0.017 0.000 1.033 2 Q CB 0.464 29.223 28.738 0.034 0.000 1.286 2 Q HN 0.649 nan 8.270 nan 0.000 0.448 3 N N 0.876 119.574 118.700 -0.003 0.000 2.444 3 N HA -0.032 4.708 4.740 0.000 0.000 0.255 3 N C 0.642 176.065 175.510 -0.146 0.000 1.255 3 N CA 0.094 53.117 53.050 -0.044 0.000 0.933 3 N CB 0.617 39.071 38.487 -0.056 0.000 1.143 3 N HN 0.810 nan 8.380 nan 0.000 0.453 4 I N 1.521 121.878 120.570 -0.354 0.000 2.567 4 I HA -0.271 3.899 4.170 0.000 0.000 0.257 4 I C 1.677 177.333 176.117 -0.767 0.000 1.184 4 I CA 1.244 61.976 61.300 -0.947 0.000 1.451 4 I CB -0.122 37.184 38.000 -1.156 0.000 1.089 4 I HN 0.699 nan 8.210 nan 0.000 0.441 5 T N -1.551 112.762 114.554 -0.402 0.000 2.929 5 T HA -0.160 4.190 4.350 0.000 0.000 0.271 5 T C 1.542 176.067 174.700 -0.292 0.000 1.085 5 T CA 0.754 62.687 62.100 -0.278 0.000 1.125 5 T CB -0.236 68.578 68.868 -0.090 0.000 0.874 5 T HN 0.374 nan 8.240 nan 0.000 0.494 6 Q N 1.973 121.610 119.800 -0.272 0.000 2.360 6 Q HA 0.213 4.554 4.340 0.000 0.000 0.202 6 Q C 1.158 177.008 176.000 -0.250 0.000 0.915 6 Q CA 0.075 55.760 55.803 -0.196 0.000 0.943 6 Q CB -0.085 28.593 28.738 -0.100 0.000 1.064 6 Q HN 0.778 nan 8.270 nan 0.000 0.511 7 S N 0.598 115.986 115.700 -0.520 0.000 2.584 7 S HA 0.028 4.498 4.470 0.000 0.000 0.270 7 S C 1.206 175.458 174.600 -0.580 0.000 1.346 7 S CA -0.699 57.087 58.200 -0.690 0.000 1.018 7 S CB 0.413 62.609 63.200 -1.672 0.000 0.899 7 S HN 0.557 nan 8.310 nan 0.000 0.542 8 W N 2.285 123.381 121.300 -0.341 0.000 2.363 8 W HA -0.147 4.513 4.660 0.001 0.000 0.296 8 W C 1.330 177.770 176.519 -0.132 0.000 1.212 8 W CA 1.030 58.288 57.345 -0.144 0.000 1.260 8 W CB -1.221 28.248 29.460 0.015 0.000 1.131 8 W HN 0.824 nan 8.180 nan 0.000 0.530 9 F N 0.531 119.864 119.950 -1.028 0.000 2.270 9 F HA 0.109 4.636 4.527 0.000 0.000 0.295 9 F C 2.171 177.691 175.800 -0.467 0.000 1.087 9 F CA 0.665 58.051 58.000 -1.023 0.000 1.365 9 F CB -1.592 36.468 39.000 -1.567 0.000 1.056 9 F HN -0.257 nan 8.300 nan 0.000 0.506 10 V N 0.753 120.232 119.914 -0.726 0.000 2.358 10 V HA -0.214 3.906 4.120 0.000 0.000 0.246 10 V C 2.621 178.579 176.094 -0.226 0.000 1.047 10 V CA 1.765 63.842 62.300 -0.372 0.000 1.035 10 V CB -0.757 30.781 31.823 -0.475 0.000 0.658 10 V HN 0.338 nan 8.190 nan 0.000 0.452 11 Q N 0.372 120.026 119.800 -0.242 0.000 2.124 11 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 11 Q C 2.408 178.382 176.000 -0.044 0.000 0.977 11 Q CA 1.945 57.682 55.803 -0.111 0.000 0.850 11 Q CB -0.848 27.840 28.738 -0.082 0.000 0.901 11 Q HN 0.686 nan 8.270 nan 0.000 0.429 12 G N 0.434 109.236 108.800 0.004 0.000 2.402 12 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 12 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 12 G C 1.450 176.367 174.900 0.028 0.000 1.162 12 G CA 0.608 45.750 45.100 0.070 0.000 0.777 12 G HN 0.172 nan 8.290 nan 0.000 0.539 13 M N 0.358 119.959 119.600 0.002 0.000 2.117 13 M HA 0.044 4.524 4.480 0.000 0.000 0.262 13 M C 2.633 178.894 176.300 -0.064 0.000 1.065 13 M CA 0.971 56.259 55.300 -0.021 0.000 1.114 13 M CB -0.923 31.672 32.600 -0.009 0.000 1.361 13 M HN 0.239 nan 8.290 nan 0.000 0.408 14 I N -0.144 120.391 120.570 -0.058 0.000 2.179 14 I HA -0.335 3.836 4.170 0.000 0.000 0.242 14 I C 2.622 178.704 176.117 -0.059 0.000 1.088 14 I CA 1.334 62.597 61.300 -0.061 0.000 1.357 14 I CB -0.474 37.495 38.000 -0.052 0.000 1.051 14 I HN 0.329 nan 8.210 nan 0.000 0.409 15 K N 1.204 121.571 120.400 -0.054 0.000 2.026 15 K HA -0.188 4.132 4.320 0.000 0.000 0.208 15 K C 2.214 178.750 176.600 -0.106 0.000 1.048 15 K CA 1.563 57.805 56.287 -0.074 0.000 0.929 15 K CB -0.113 32.345 32.500 -0.071 0.000 0.713 15 K HN 0.296 nan 8.250 nan 0.000 0.439 16 A N 0.732 123.504 122.820 -0.079 0.000 1.898 16 A HA -0.145 4.175 4.320 0.000 0.000 0.216 16 A C 2.195 179.806 177.584 0.046 0.000 1.181 16 A CA 2.248 54.264 52.037 -0.035 0.000 0.620 16 A CB -1.113 17.936 19.000 0.082 0.000 0.819 16 A HN 0.641 nan 8.150 nan 0.000 0.442 17 T N -3.231 111.258 114.554 -0.108 0.000 2.821 17 T HA -0.118 4.232 4.350 0.000 0.000 0.267 17 T C 1.814 176.573 174.700 0.098 0.000 1.046 17 T CA 2.015 63.956 62.100 -0.263 0.000 1.139 17 T CB -0.971 67.507 68.868 -0.651 0.000 0.871 17 T HN 0.306 nan 8.240 nan 0.000 0.454 18 T N 1.991 116.582 114.554 0.061 0.000 2.737 18 T HA -0.080 4.270 4.350 0.000 0.000 0.265 18 T C 1.718 176.516 174.700 0.164 0.000 1.038 18 T CA 1.461 63.649 62.100 0.147 0.000 1.144 18 T CB -0.594 68.312 68.868 0.064 0.000 0.866 18 T HN 0.392 nan 8.240 nan 0.000 0.434 19 D N 1.403 121.825 120.400 0.037 0.000 2.117 19 D HA -0.019 4.621 4.640 0.000 0.000 0.197 19 D C 2.338 178.680 176.300 0.071 0.000 0.987 19 D CA 1.268 55.242 54.000 -0.043 0.000 0.829 19 D CB -0.482 40.099 40.800 -0.365 0.000 0.961 19 D HN 0.400 nan 8.370 nan 0.000 0.460 20 A N 0.948 123.953 122.820 0.310 0.000 1.930 20 A HA -0.160 4.160 4.320 0.000 0.000 0.217 20 A C 2.148 179.807 177.584 0.125 0.000 1.175 20 A CA 1.211 53.403 52.037 0.258 0.000 0.627 20 A CB -1.208 18.201 19.000 0.681 0.000 0.815 20 A HN 0.514 nan 8.150 nan 0.000 0.443 21 W N 0.778 122.164 121.300 0.142 0.000 2.317 21 W HA -0.217 4.443 4.660 0.001 0.000 0.318 21 W C 1.466 177.960 176.519 -0.042 0.000 1.227 21 W CA 1.834 59.222 57.345 0.072 0.000 1.269 21 W CB -0.416 29.115 29.460 0.119 0.000 1.155 21 W HN 0.295 nan 8.180 nan 0.000 0.484 22 L N 1.085 122.149 121.223 -0.266 0.000 2.201 22 L HA -0.194 4.146 4.340 0.000 0.000 0.212 22 L C 2.514 179.111 176.870 -0.455 0.000 1.105 22 L CA 0.991 55.587 54.840 -0.407 0.000 0.775 22 L CB -0.713 41.254 42.059 -0.153 0.000 0.913 22 L HN -0.185 nan 8.230 nan 0.000 0.440 23 K N 0.238 120.307 120.400 -0.551 0.000 2.439 23 K HA 0.048 4.368 4.320 0.000 0.000 0.197 23 K C 1.352 177.585 176.600 -0.612 0.000 1.041 23 K CA 0.891 56.715 56.287 -0.771 0.000 0.970 23 K CB -0.136 31.301 32.500 -1.771 0.000 0.773 23 K HN 0.386 nan 8.250 nan 0.000 0.479 24 G N 0.462 108.957 108.800 -0.507 0.000 2.132 24 G HA2 -0.161 3.799 3.960 0.000 0.000 0.228 24 G HA3 -0.161 3.799 3.960 0.000 0.000 0.228 24 G C 0.225 175.141 174.900 0.026 0.000 1.000 24 G CA 0.097 45.024 45.100 -0.288 0.000 0.693 24 G HN 0.211 nan 8.290 nan 0.000 0.515 25 W N 0.592 121.828 121.300 -0.106 0.000 3.211 25 W HA 0.397 5.057 4.660 0.000 0.000 0.292 25 W C 0.395 176.820 176.519 -0.156 0.000 1.268 25 W CA -0.100 57.192 57.345 -0.089 0.000 1.702 25 W CB 0.255 29.660 29.460 -0.092 0.000 1.092 25 W HN 0.284 nan 8.180 nan 0.000 0.643 26 D N 1.550 121.985 120.400 0.059 0.000 2.849 26 D HA -0.023 4.618 4.640 0.000 0.000 0.314 26 D C 0.190 176.518 176.300 0.047 0.000 1.210 26 D CA 0.058 53.969 54.000 -0.148 0.000 0.756 26 D CB 0.961 41.527 40.800 -0.391 0.000 1.222 26 D HN 0.051 nan 8.370 nan 0.000 0.521 27 E N 1.337 121.564 120.200 0.044 0.000 2.437 27 E HA 0.003 4.353 4.350 0.000 0.000 0.263 27 E C 0.845 177.328 176.600 -0.194 0.000 1.030 27 E CA 0.007 56.446 56.400 0.064 0.000 0.934 27 E CB 1.796 31.528 29.700 0.053 0.000 0.943 27 E HN 0.322 nan 8.360 nan 0.000 0.444 28 R N 1.911 122.142 120.500 -0.449 0.000 3.835 28 R HA -0.301 4.040 4.340 0.000 0.000 0.455 28 R C 0.774 176.406 176.300 -1.113 0.000 0.241 28 R CA 2.131 57.591 56.100 -1.066 0.000 1.439 28 R CB -1.469 28.572 30.300 -0.432 0.000 0.987 28 R HN 0.925 nan 8.270 nan 0.000 0.570 29 N N 0.996 119.396 118.700 -0.501 0.000 2.276 29 N HA 0.107 4.847 4.740 0.000 0.000 0.212 29 N C 0.118 175.531 175.510 -0.161 0.000 1.127 29 N CA 0.631 53.602 53.050 -0.131 0.000 0.834 29 N CB 0.519 39.087 38.487 0.134 0.000 1.014 29 N HN 0.573 nan 8.380 nan 0.000 0.491 30 G N -0.263 108.356 108.800 -0.302 0.000 2.365 30 G HA2 0.470 4.430 3.960 0.000 0.000 0.249 30 G HA3 0.470 4.430 3.960 0.000 0.000 0.249 30 G C 0.511 174.906 174.900 -0.843 0.000 1.288 30 G CA 0.329 45.121 45.100 -0.513 0.000 0.887 30 G HN 0.566 nan 8.290 nan 0.000 0.524 31 G N 1.511 109.877 108.800 -0.723 0.000 2.699 31 G HA2 0.279 4.240 3.960 0.000 0.000 0.686 31 G HA3 0.279 4.240 3.960 0.000 0.000 0.686 31 G C -0.691 174.119 174.900 -0.149 0.000 1.301 31 G CA -0.258 44.428 45.100 -0.691 0.000 0.816 31 G HN 1.840 nan 8.290 nan 0.000 0.595 32 N N -1.547 117.261 118.700 0.180 0.000 2.859 32 N HA 0.733 5.473 4.740 0.000 0.000 0.250 32 N C -1.484 174.236 175.510 0.351 0.000 1.341 32 N CA -0.927 52.323 53.050 0.333 0.000 0.881 32 N CB 2.091 40.673 38.487 0.158 0.000 1.516 32 N HN 1.360 nan 8.380 nan 0.000 0.503 33 L N 0.172 121.520 121.223 0.209 0.000 2.543 33 L HA 0.802 5.142 4.340 0.000 0.000 0.265 33 L C -1.441 175.515 176.870 0.144 0.000 0.945 33 L CA 0.072 55.043 54.840 0.218 0.000 0.869 33 L CB 2.053 44.179 42.059 0.111 0.000 1.294 33 L HN 0.956 nan 8.230 nan 0.000 0.405 34 T N 2.499 117.242 114.554 0.315 0.000 2.886 34 T HA 0.749 5.100 4.350 0.000 0.000 0.292 34 T C -1.279 173.720 174.700 0.498 0.000 1.012 34 T CA -0.635 61.688 62.100 0.372 0.000 0.982 34 T CB 1.652 70.783 68.868 0.438 0.000 1.018 34 T HN 0.696 nan 8.240 nan 0.000 0.451 35 L N 2.020 123.487 121.223 0.408 0.000 2.376 35 L HA 0.648 4.989 4.340 0.000 0.000 0.275 35 L C -0.116 176.855 176.870 0.170 0.000 0.987 35 L CA -0.856 54.173 54.840 0.315 0.000 0.828 35 L CB 1.875 44.055 42.059 0.201 0.000 1.249 35 L HN 0.891 nan 8.230 nan 0.000 0.409 36 R N 4.813 125.312 120.500 -0.002 0.000 2.298 36 R HA 0.608 4.948 4.340 0.000 0.000 0.310 36 R C -1.188 174.909 176.300 -0.339 0.000 1.068 36 R CA -0.259 55.476 56.100 -0.608 0.000 0.957 36 R CB 0.447 30.395 30.300 -0.587 0.000 1.003 36 R HN 0.822 nan 8.270 nan 0.000 0.454 37 L N 2.313 123.274 121.223 -0.437 0.000 2.298 37 L HA 0.476 4.817 4.340 0.000 0.000 0.268 37 L C -0.324 176.411 176.870 -0.224 0.000 1.010 37 L CA -1.168 53.512 54.840 -0.266 0.000 0.812 37 L CB 1.599 43.413 42.059 -0.409 0.000 1.331 37 L HN 0.606 nan 8.230 nan 0.000 0.450 38 D N -0.800 119.534 120.400 -0.110 0.000 2.272 38 D HA 0.147 4.787 4.640 0.000 0.000 0.247 38 D C 0.199 176.462 176.300 -0.062 0.000 0.990 38 D CA -0.445 53.511 54.000 -0.072 0.000 0.931 38 D CB 1.558 42.355 40.800 -0.005 0.000 1.195 38 D HN 0.371 nan 8.370 nan 0.000 0.477 39 D N 0.805 121.181 120.400 -0.039 0.000 2.158 39 D HA -0.158 4.482 4.640 0.000 0.000 0.197 39 D C 1.697 178.019 176.300 0.036 0.000 0.995 39 D CA 1.179 55.175 54.000 -0.007 0.000 0.846 39 D CB -0.037 40.766 40.800 0.005 0.000 0.941 39 D HN 0.452 nan 8.370 nan 0.000 0.456 40 A N 0.997 123.843 122.820 0.044 0.000 2.070 40 A HA -0.176 4.145 4.320 0.000 0.000 0.220 40 A C 1.748 179.413 177.584 0.136 0.000 1.159 40 A CA 1.370 53.453 52.037 0.078 0.000 0.656 40 A CB -0.204 18.835 19.000 0.066 0.000 0.800 40 A HN 0.063 nan 8.150 nan 0.000 0.453 41 D N 0.247 120.731 120.400 0.139 0.000 2.117 41 D HA -0.137 4.503 4.640 0.000 0.000 0.197 41 D C 1.856 178.319 176.300 0.271 0.000 0.987 41 D CA 1.888 56.028 54.000 0.232 0.000 0.829 41 D CB -0.234 40.578 40.800 0.019 0.000 0.961 41 D HN 0.769 nan 8.370 nan 0.000 0.460 42 I N -2.405 118.252 120.570 0.145 0.000 3.708 42 I HA 0.274 4.444 4.170 0.000 0.000 0.302 42 I C 2.242 178.604 176.117 0.407 0.000 1.255 42 I CA 0.071 61.575 61.300 0.339 0.000 1.362 42 I CB -0.036 38.074 38.000 0.184 0.000 1.100 42 I HN -0.227 nan 8.210 nan 0.000 0.434 43 A N 2.657 125.623 122.820 0.242 0.000 1.917 43 A HA -0.092 4.229 4.320 0.000 0.000 0.219 43 A C 0.259 177.920 177.584 0.129 0.000 1.182 43 A CA 2.002 54.154 52.037 0.192 0.000 0.633 43 A CB -2.095 16.970 19.000 0.109 0.000 0.819 43 A HN 0.414 nan 8.150 nan 0.000 0.448 44 P HA -0.112 nan 4.420 nan 0.000 0.225 44 P C 0.125 177.189 177.300 -0.393 0.000 1.148 44 P CA 0.931 63.893 63.100 -0.229 0.000 0.779 44 P CB -0.164 31.245 31.700 -0.484 0.000 0.780 45 Y N -2.092 118.134 120.300 -0.124 0.000 2.683 45 Y HA 0.071 4.621 4.550 0.000 0.000 0.297 45 Y C 2.070 177.393 175.900 -0.962 0.000 1.147 45 Y CA -0.430 57.366 58.100 -0.507 0.000 1.274 45 Y CB -1.100 37.062 38.460 -0.495 0.000 1.143 45 Y HN 0.224 nan 8.280 nan 0.000 0.527 46 H N -1.013 117.812 119.070 -0.407 0.000 2.357 46 H HA -0.239 4.317 4.556 0.001 0.000 0.296 46 H C 1.393 176.320 175.328 -0.668 0.000 1.108 46 H CA 1.925 57.757 56.048 -0.361 0.000 1.273 46 H CB -0.370 29.374 29.762 -0.030 0.000 1.367 46 H HN 0.324 nan 8.280 nan 0.000 0.498 47 D N 0.131 119.866 120.400 -1.109 0.000 2.350 47 D HA -0.127 4.514 4.640 0.000 0.000 0.216 47 D C 0.728 176.781 176.300 -0.412 0.000 0.968 47 D CA 0.882 54.516 54.000 -0.611 0.000 0.894 47 D CB -0.607 39.893 40.800 -0.500 0.000 0.909 47 D HN 0.628 nan 8.370 nan 0.000 0.520 48 N N -1.034 117.334 118.700 -0.552 0.000 2.280 48 N HA 0.102 4.843 4.740 0.000 0.000 0.192 48 N C -0.127 175.392 175.510 0.015 0.000 1.109 48 N CA 0.001 52.895 53.050 -0.260 0.000 0.855 48 N CB 0.163 38.426 38.487 -0.373 0.000 0.974 48 N HN 0.052 nan 8.380 nan 0.000 0.482 49 F N -0.423 119.452 119.950 -0.124 0.000 2.661 49 F HA 0.250 4.778 4.527 0.000 0.000 0.306 49 F C 0.291 176.096 175.800 0.008 0.000 1.094 49 F CA -0.621 57.367 58.000 -0.020 0.000 1.254 49 F CB -0.294 38.694 39.000 -0.019 0.000 1.040 49 F HN 0.068 nan 8.300 nan 0.000 0.562 50 H N 2.349 121.578 119.070 0.265 0.000 2.882 50 H HA 0.458 5.014 4.556 0.000 0.000 0.258 50 H C 0.176 175.599 175.328 0.158 0.000 1.579 50 H CA 0.109 56.269 56.048 0.187 0.000 1.340 50 H CB -0.057 29.788 29.762 0.138 0.000 1.645 50 H HN 0.170 nan 8.280 nan 0.000 0.541 51 Q N 0.848 120.808 119.800 0.267 0.000 2.553 51 Q HA 0.184 4.525 4.340 0.000 0.000 0.293 51 Q C 0.020 176.115 176.000 0.159 0.000 1.038 51 Q CA -0.958 54.958 55.803 0.188 0.000 0.777 51 Q CB 2.183 31.025 28.738 0.174 0.000 1.487 51 Q HN 0.633 nan 8.270 nan 0.000 0.426 52 Q N 1.159 121.031 119.800 0.120 0.000 2.361 52 Q HA 0.280 4.620 4.340 0.000 0.000 0.276 52 Q C -2.023 174.049 176.000 0.120 0.000 1.022 52 Q CA -1.310 54.555 55.803 0.102 0.000 0.898 52 Q CB -0.371 28.413 28.738 0.076 0.000 1.246 52 Q HN 0.151 nan 8.270 nan 0.000 0.410 53 P HA 0.009 nan 4.420 nan 0.000 0.269 53 P C -0.977 176.444 177.300 0.201 0.000 1.209 53 P CA 0.228 63.440 63.100 0.186 0.000 0.776 53 P CB 0.516 32.330 31.700 0.189 0.000 0.876 54 R N 1.994 122.647 120.500 0.255 0.000 2.422 54 R HA 0.355 4.696 4.340 0.000 0.000 0.307 54 R C -1.063 175.324 176.300 0.145 0.000 1.004 54 R CA -0.614 55.586 56.100 0.165 0.000 0.882 54 R CB 1.158 31.524 30.300 0.111 0.000 1.164 54 R HN 0.492 nan 8.270 nan 0.000 0.489 55 Y N 3.831 124.062 120.300 -0.114 0.000 2.377 55 Y HA 0.558 5.108 4.550 0.000 0.000 0.339 55 Y C -0.761 174.925 175.900 -0.358 0.000 1.011 55 Y CA -0.963 56.912 58.100 -0.375 0.000 1.093 55 Y CB 1.140 39.352 38.460 -0.413 0.000 1.201 55 Y HN 0.447 nan 8.280 nan 0.000 0.455 56 I N 8.375 128.239 120.570 -1.177 0.000 2.498 56 I HA 0.402 4.572 4.170 0.000 0.000 0.290 56 I C -2.426 172.936 176.117 -1.258 0.000 1.032 56 I CA -2.372 58.318 61.300 -1.016 0.000 1.073 56 I CB 2.400 39.875 38.000 -0.876 0.000 1.251 56 I HN 0.456 nan 8.210 nan 0.000 0.426 57 P HA 0.150 nan 4.420 nan 0.000 0.274 57 P C -0.935 176.213 177.300 -0.253 0.000 1.246 57 P CA -0.433 62.420 63.100 -0.411 0.000 0.795 57 P CB 1.041 32.655 31.700 -0.143 0.000 1.006 58 L N 1.109 122.288 121.223 -0.073 0.000 2.439 58 L HA 0.124 4.464 4.340 0.000 0.000 0.259 58 L C 2.103 178.999 176.870 0.044 0.000 1.129 58 L CA 0.368 55.251 54.840 0.071 0.000 0.803 58 L CB -0.186 41.966 42.059 0.155 0.000 1.161 58 L HN 0.496 nan 8.230 nan 0.000 0.462 59 S N 0.834 116.570 115.700 0.060 0.000 2.390 59 S HA -0.224 4.246 4.470 0.000 0.000 0.234 59 S C 0.520 175.141 174.600 0.036 0.000 1.063 59 S CA 1.530 59.753 58.200 0.038 0.000 1.108 59 S CB -0.423 62.801 63.200 0.040 0.000 0.975 59 S HN 0.744 nan 8.310 nan 0.000 0.442 60 Q N 0.425 120.258 119.800 0.054 0.000 2.472 60 Q HA 0.413 4.753 4.340 0.000 0.000 0.281 60 Q C -3.518 172.521 176.000 0.065 0.000 0.997 60 Q CA -2.351 53.482 55.803 0.049 0.000 0.828 60 Q CB 1.710 30.474 28.738 0.042 0.000 1.443 60 Q HN -0.017 nan 8.270 nan 0.000 0.390 61 P HA -0.022 nan 4.420 nan 0.000 0.264 61 P C -0.698 176.639 177.300 0.062 0.000 1.183 61 P CA 0.699 63.836 63.100 0.061 0.000 0.763 61 P CB 0.223 31.952 31.700 0.048 0.000 0.807 62 M N 5.203 124.842 119.600 0.065 0.000 2.693 62 M HA 0.183 4.663 4.480 0.000 0.000 0.224 62 M C -1.669 174.651 176.300 0.034 0.000 1.149 62 M CA -1.653 53.676 55.300 0.049 0.000 0.622 62 M CB 1.971 34.599 32.600 0.048 0.000 1.443 62 M HN 0.143 nan 8.290 nan 0.000 0.431 63 P HA -0.168 nan 4.420 nan 0.000 0.221 63 P C 1.405 178.719 177.300 0.023 0.000 1.145 63 P CA 0.949 64.067 63.100 0.032 0.000 0.795 63 P CB 0.291 32.010 31.700 0.030 0.000 0.775 64 L N -0.732 120.504 121.223 0.022 0.000 2.191 64 L HA -0.065 4.276 4.340 0.000 0.000 0.212 64 L C 1.994 178.870 176.870 0.010 0.000 1.103 64 L CA 1.647 56.499 54.840 0.019 0.000 0.769 64 L CB -1.052 41.024 42.059 0.029 0.000 0.908 64 L HN -0.113 nan 8.230 nan 0.000 0.438 65 L N -0.385 120.836 121.223 -0.004 0.000 2.628 65 L HA 0.318 4.658 4.340 0.000 0.000 0.229 65 L C 1.086 177.953 176.870 -0.005 0.000 1.137 65 L CA -0.191 54.636 54.840 -0.022 0.000 0.909 65 L CB -0.747 41.245 42.059 -0.112 0.000 1.137 65 L HN 0.167 nan 8.230 nan 0.000 0.470 66 A N 0.932 123.760 122.820 0.013 0.000 2.584 66 A HA -0.037 4.283 4.320 0.000 0.000 0.239 66 A C 1.022 178.622 177.584 0.028 0.000 1.043 66 A CA 0.297 52.354 52.037 0.033 0.000 0.756 66 A CB -0.166 18.855 19.000 0.034 0.000 0.963 66 A HN 0.666 nan 8.150 nan 0.000 0.511 67 N N -0.100 118.630 118.700 0.050 0.000 2.753 67 N HA -0.144 4.596 4.740 0.000 0.000 0.251 67 N C -0.181 175.333 175.510 0.006 0.000 1.097 67 N CA 1.777 54.851 53.050 0.040 0.000 0.786 67 N CB -1.781 36.721 38.487 0.025 0.000 1.137 67 N HN 0.748 nan 8.380 nan 0.000 0.566 68 T N 2.417 116.968 114.554 -0.006 0.000 2.771 68 T HA 0.402 4.752 4.350 0.000 0.000 0.291 68 T C -2.172 172.479 174.700 -0.082 0.000 0.954 68 T CA -0.912 61.128 62.100 -0.100 0.000 1.045 68 T CB 2.383 71.159 68.868 -0.152 0.000 0.917 68 T HN 0.031 nan 8.240 nan 0.000 0.484 69 P HA 0.614 nan 4.420 nan 0.000 0.287 69 P C -1.244 175.845 177.300 -0.352 0.000 1.270 69 P CA -0.660 62.359 63.100 -0.134 0.000 0.844 69 P CB 0.845 32.448 31.700 -0.162 0.000 1.068 70 F N 0.440 120.318 119.950 -0.119 0.000 2.599 70 F HA 0.535 5.062 4.527 0.000 0.000 0.311 70 F C 0.125 175.880 175.800 -0.076 0.000 1.076 70 F CA -0.970 56.975 58.000 -0.092 0.000 0.937 70 F CB 1.861 40.856 39.000 -0.007 0.000 1.282 70 F HN 0.133 nan 8.300 nan 0.000 0.460 71 I N 3.466 124.117 120.570 0.135 0.000 2.441 71 I HA 0.775 4.945 4.170 0.000 0.000 0.295 71 I C -1.358 174.846 176.117 0.146 0.000 0.994 71 I CA -0.830 60.542 61.300 0.120 0.000 1.144 71 I CB 1.233 39.280 38.000 0.078 0.000 1.314 71 I HN 0.495 nan 8.210 nan 0.000 0.445 72 V N 2.814 122.791 119.914 0.104 0.000 3.007 72 V HA 0.672 4.792 4.120 0.000 0.000 0.311 72 V C -0.177 175.928 176.094 0.019 0.000 1.120 72 V CA -0.377 61.943 62.300 0.032 0.000 0.980 72 V CB 1.526 33.309 31.823 -0.068 0.000 1.033 72 V HN 0.808 nan 8.190 nan 0.000 0.429 73 T N 1.032 115.580 114.554 -0.011 0.000 2.910 73 T HA 0.688 5.038 4.350 0.000 0.000 0.293 73 T C 0.552 175.256 174.700 0.007 0.000 1.015 73 T CA 0.204 62.312 62.100 0.013 0.000 1.094 73 T CB 1.007 69.911 68.868 0.060 0.000 0.968 73 T HN 1.676 nan 8.240 nan 0.000 0.521 74 G N 0.748 109.567 108.800 0.032 0.000 2.476 74 G HA2 0.431 4.392 3.960 0.000 0.000 0.286 74 G HA3 0.431 4.392 3.960 0.000 0.000 0.286 74 G C -0.012 174.918 174.900 0.051 0.000 1.177 74 G CA -0.778 44.336 45.100 0.023 0.000 0.870 74 G HN 0.924 nan 8.290 nan 0.000 0.528 75 S N -0.359 115.361 115.700 0.033 0.000 2.537 75 S HA 0.400 4.870 4.470 0.000 0.000 0.286 75 S C 1.669 176.315 174.600 0.078 0.000 1.299 75 S CA 1.147 59.379 58.200 0.054 0.000 1.067 75 S CB 0.060 63.281 63.200 0.035 0.000 0.864 75 S HN 2.206 nan 8.310 nan 0.000 0.494 76 G N 3.862 112.730 108.800 0.113 0.000 2.184 76 G HA2 -0.202 3.758 3.960 0.000 0.000 0.264 76 G HA3 -0.202 3.758 3.960 0.000 0.000 0.264 76 G C 0.007 175.032 174.900 0.209 0.000 0.975 76 G CA 0.331 45.519 45.100 0.146 0.000 0.642 76 G HN 0.663 nan 8.290 nan 0.000 0.536 77 K N 0.008 120.526 120.400 0.196 0.000 2.118 77 K HA 0.614 4.934 4.320 0.000 0.000 0.264 77 K C -0.184 176.668 176.600 0.420 0.000 1.000 77 K CA -0.744 55.678 56.287 0.225 0.000 0.929 77 K CB 0.572 33.152 32.500 0.132 0.000 1.021 77 K HN 0.020 nan 8.250 nan 0.000 0.463 78 F N 1.858 121.836 119.950 0.047 0.000 2.410 78 F HA 0.187 4.714 4.527 0.001 0.000 0.349 78 F C 1.469 177.346 175.800 0.128 0.000 1.117 78 F CA -1.424 56.601 58.000 0.041 0.000 1.104 78 F CB 0.113 39.066 39.000 -0.077 0.000 1.122 78 F HN 0.374 nan 8.300 nan 0.000 0.483 79 F N 1.538 121.531 119.950 0.072 0.000 2.154 79 F HA -0.191 4.336 4.527 0.000 0.000 0.301 79 F C 2.503 178.268 175.800 -0.058 0.000 1.087 79 F CA 1.266 59.296 58.000 0.050 0.000 1.274 79 F CB -0.514 38.560 39.000 0.124 0.000 1.009 79 F HN 0.468 nan 8.300 nan 0.000 0.485 80 R N 0.767 121.193 120.500 -0.123 0.000 2.159 80 R HA -0.171 4.170 4.340 0.000 0.000 0.237 80 R C 1.322 177.447 176.300 -0.292 0.000 1.131 80 R CA 1.371 57.081 56.100 -0.650 0.000 0.982 80 R CB -0.499 28.939 30.300 -1.437 0.000 0.868 80 R HN 0.260 nan 8.270 nan 0.000 0.453 81 N N -0.125 118.507 118.700 -0.113 0.000 2.373 81 N HA -0.030 4.711 4.740 0.000 0.000 0.181 81 N C 1.650 177.123 175.510 -0.061 0.000 1.082 81 N CA 0.312 53.308 53.050 -0.091 0.000 0.885 81 N CB 0.168 38.603 38.487 -0.085 0.000 0.977 81 N HN -0.019 nan 8.380 nan 0.000 0.462 82 V N 2.434 122.325 119.914 -0.039 0.000 2.332 82 V HA -0.291 3.829 4.120 0.000 0.000 0.248 82 V C 2.589 178.658 176.094 -0.042 0.000 1.055 82 V CA 1.986 64.262 62.300 -0.041 0.000 1.038 82 V CB -0.706 31.075 31.823 -0.069 0.000 0.651 82 V HN 0.499 nan 8.190 nan 0.000 0.450 83 Q N -0.041 119.732 119.800 -0.045 0.000 2.226 83 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 83 Q C 2.062 178.038 176.000 -0.041 0.000 0.975 83 Q CA 1.835 57.615 55.803 -0.038 0.000 0.866 83 Q CB -0.405 28.317 28.738 -0.027 0.000 0.915 83 Q HN 0.585 nan 8.270 nan 0.000 0.440 84 L N -0.144 121.048 121.223 -0.052 0.000 2.209 84 L HA 0.105 4.446 4.340 0.000 0.000 0.207 84 L C 0.520 177.354 176.870 -0.060 0.000 1.094 84 L CA 0.516 55.323 54.840 -0.056 0.000 0.790 84 L CB 0.268 42.286 42.059 -0.069 0.000 0.932 84 L HN 0.195 nan 8.230 nan 0.000 0.447 85 D N -1.330 119.033 120.400 -0.062 0.000 2.584 85 D HA 0.117 4.757 4.640 0.000 0.000 0.238 85 D C -2.063 174.201 176.300 -0.060 0.000 1.302 85 D CA -1.226 52.729 54.000 -0.075 0.000 0.884 85 D CB 1.122 41.860 40.800 -0.104 0.000 1.456 85 D HN -0.199 nan 8.370 nan 0.000 0.528 86 P HA -0.122 nan 4.420 nan 0.000 0.216 86 P C 1.769 179.064 177.300 -0.008 0.000 1.150 86 P CA 0.690 63.820 63.100 0.051 0.000 0.837 86 P CB 0.346 32.128 31.700 0.136 0.000 0.786 87 M N -0.867 118.659 119.600 -0.122 0.000 2.296 87 M HA -0.037 4.444 4.480 0.000 0.000 0.265 87 M C 1.893 177.938 176.300 -0.425 0.000 1.064 87 M CA 1.560 56.522 55.300 -0.564 0.000 1.109 87 M CB -0.269 32.039 32.600 -0.486 0.000 1.396 87 M HN -0.116 nan 8.290 nan 0.000 0.430 88 A N 0.187 122.868 122.820 -0.232 0.000 1.970 88 A HA -0.057 4.263 4.320 0.000 0.000 0.216 88 A C 1.663 179.198 177.584 -0.082 0.000 1.170 88 A CA 1.331 53.295 52.037 -0.123 0.000 0.645 88 A CB -0.386 18.561 19.000 -0.087 0.000 0.816 88 A HN 0.583 nan 8.150 nan 0.000 0.447 89 N N -0.984 117.669 118.700 -0.078 0.000 2.250 89 N HA 0.252 4.992 4.740 0.000 0.000 0.190 89 N C -0.142 175.363 175.510 -0.008 0.000 1.116 89 N CA 0.246 53.280 53.050 -0.027 0.000 0.881 89 N CB 0.588 39.067 38.487 -0.012 0.000 1.006 89 N HN 0.356 nan 8.380 nan 0.000 0.491 90 L N -0.437 120.776 121.223 -0.017 0.000 2.323 90 L HA 0.727 5.067 4.340 0.000 0.000 0.265 90 L C 0.305 177.201 176.870 0.042 0.000 1.012 90 L CA -1.056 53.820 54.840 0.060 0.000 0.820 90 L CB 2.211 44.387 42.059 0.195 0.000 1.334 90 L HN -0.150 nan 8.230 nan 0.000 0.427 91 G N 0.821 109.701 108.800 0.133 0.000 2.612 91 G HA2 0.738 4.698 3.960 0.000 0.000 0.298 91 G HA3 0.738 4.698 3.960 0.000 0.000 0.298 91 G C -1.375 173.694 174.900 0.282 0.000 1.336 91 G CA -0.500 44.707 45.100 0.179 0.000 0.953 91 G HN 0.386 nan 8.290 nan 0.000 0.482 92 I N 1.348 122.137 120.570 0.364 0.000 2.339 92 I HA 0.470 4.640 4.170 0.000 0.000 0.290 92 I C 0.184 176.374 176.117 0.121 0.000 0.994 92 I CA -0.958 60.466 61.300 0.207 0.000 1.191 92 I CB 1.747 39.845 38.000 0.164 0.000 1.343 92 I HN 0.383 nan 8.210 nan 0.000 0.458 93 V N 3.040 123.017 119.914 0.105 0.000 2.960 93 V HA 0.670 4.790 4.120 0.000 0.000 0.315 93 V C -0.774 175.411 176.094 0.152 0.000 1.087 93 V CA -0.856 61.526 62.300 0.137 0.000 0.982 93 V CB 2.025 33.874 31.823 0.043 0.000 1.039 93 V HN 0.779 nan 8.190 nan 0.000 0.437 94 K N 2.375 122.899 120.400 0.207 0.000 2.545 94 K HA 0.651 4.972 4.320 0.000 0.000 0.252 94 K C -1.274 175.487 176.600 0.269 0.000 0.948 94 K CA -0.640 55.757 56.287 0.184 0.000 0.827 94 K CB 2.169 34.726 32.500 0.096 0.000 1.128 94 K HN 0.768 nan 8.250 nan 0.000 0.429 95 V N 4.180 124.229 119.914 0.226 0.000 2.655 95 V HA -0.061 4.059 4.120 0.000 0.000 0.300 95 V C 0.621 176.839 176.094 0.207 0.000 1.044 95 V CA -0.139 62.292 62.300 0.217 0.000 1.095 95 V CB 0.454 32.330 31.823 0.088 0.000 0.952 95 V HN 0.933 nan 8.190 nan 0.000 0.485 96 D N 3.603 124.154 120.400 0.251 0.000 2.393 96 D HA 0.053 4.693 4.640 0.000 0.000 0.246 96 D C 1.064 177.452 176.300 0.147 0.000 1.275 96 D CA -0.177 53.968 54.000 0.241 0.000 0.979 96 D CB 0.538 41.530 40.800 0.320 0.000 1.101 96 D HN 0.342 nan 8.370 nan 0.000 0.505 97 S N -0.976 114.794 115.700 0.117 0.000 2.515 97 S HA -0.077 4.393 4.470 0.000 0.000 0.231 97 S C 0.528 175.168 174.600 0.066 0.000 0.987 97 S CA 0.888 59.134 58.200 0.076 0.000 0.936 97 S CB -0.447 62.788 63.200 0.057 0.000 0.766 97 S HN 0.686 nan 8.310 nan 0.000 0.528 98 D N -0.178 120.270 120.400 0.080 0.000 2.369 98 D HA 0.339 4.979 4.640 0.000 0.000 0.211 98 D C 1.189 177.532 176.300 0.072 0.000 1.077 98 D CA 0.440 54.480 54.000 0.066 0.000 0.842 98 D CB -0.418 40.419 40.800 0.062 0.000 0.947 98 D HN 0.234 nan 8.370 nan 0.000 0.509 99 G N 0.039 108.892 108.800 0.088 0.000 2.143 99 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 99 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 99 G C 1.015 175.974 174.900 0.098 0.000 0.991 99 G CA 0.292 45.440 45.100 0.081 0.000 0.689 99 G HN 0.713 nan 8.290 nan 0.000 0.522 100 A N -0.975 121.919 122.820 0.122 0.000 2.195 100 A HA 0.711 5.031 4.320 0.000 0.000 0.210 100 A C 1.507 179.156 177.584 0.109 0.000 1.165 100 A CA 1.532 53.642 52.037 0.122 0.000 0.806 100 A CB 0.255 19.335 19.000 0.133 0.000 0.847 100 A HN 2.157 nan 8.150 nan 0.000 0.482 101 G N -1.887 106.974 108.800 0.102 0.000 2.430 101 G HA2 0.501 4.461 3.960 0.000 0.000 0.300 101 G HA3 0.501 4.461 3.960 0.000 0.000 0.300 101 G C -1.285 173.551 174.900 -0.106 0.000 1.330 101 G CA -0.078 44.885 45.100 -0.229 0.000 0.813 101 G HN 0.784 nan 8.290 nan 0.000 0.487 102 Y N -1.777 118.281 120.300 -0.404 0.000 2.588 102 Y HA 0.823 5.374 4.550 0.000 0.000 0.343 102 Y C -0.774 174.991 175.900 -0.226 0.000 1.065 102 Y CA -1.437 56.597 58.100 -0.110 0.000 1.038 102 Y CB 1.137 39.618 38.460 0.035 0.000 1.297 102 Y HN 0.631 nan 8.280 nan 0.000 0.467 103 H N 1.763 120.997 119.070 0.274 0.000 2.473 103 H HA 0.536 5.092 4.556 0.000 0.000 0.327 103 H C -0.700 174.773 175.328 0.241 0.000 1.105 103 H CA -0.558 55.626 56.048 0.227 0.000 1.280 103 H CB 1.444 31.328 29.762 0.202 0.000 1.450 103 H HN 0.634 nan 8.280 nan 0.000 0.492 104 I N 4.746 125.496 120.570 0.301 0.000 2.301 104 I HA -0.007 4.163 4.170 0.000 0.000 0.292 104 I C 0.673 176.897 176.117 0.177 0.000 1.046 104 I CA 0.125 61.561 61.300 0.227 0.000 1.282 104 I CB 0.765 38.872 38.000 0.179 0.000 1.409 104 I HN 0.570 nan 8.210 nan 0.000 0.484 105 L N 5.470 126.755 121.223 0.104 0.000 2.307 105 L HA 0.146 4.486 4.340 0.000 0.000 0.211 105 L C 0.052 177.055 176.870 0.221 0.000 1.099 105 L CA 0.415 55.250 54.840 -0.009 0.000 0.816 105 L CB 0.101 41.868 42.059 -0.486 0.000 0.952 105 L HN 0.625 nan 8.230 nan 0.000 0.455 106 W N -0.537 120.797 121.300 0.057 0.000 3.479 106 W HA 0.482 5.143 4.660 0.001 0.000 0.304 106 W C -0.025 176.566 176.519 0.119 0.000 1.243 106 W CA 0.241 57.688 57.345 0.170 0.000 1.202 106 W CB 0.881 30.526 29.460 0.308 0.000 1.346 106 W HN 0.110 nan 8.180 nan 0.000 0.539 107 G N 2.744 111.105 108.800 -0.732 0.000 2.725 107 G HA2 -0.133 3.827 3.960 0.000 0.000 0.220 107 G HA3 -0.133 3.827 3.960 0.000 0.000 0.220 107 G C 0.029 174.766 174.900 -0.273 0.000 1.357 107 G CA -0.319 44.276 45.100 -0.841 0.000 0.866 107 G HN 1.779 nan 8.290 nan 0.000 0.548 108 L N -1.627 119.480 121.223 -0.192 0.000 3.660 108 L HA -0.165 4.175 4.340 0.000 0.000 0.440 108 L C 0.979 177.847 176.870 -0.004 0.000 1.262 108 L CA 0.601 55.407 54.840 -0.057 0.000 0.837 108 L CB -1.613 40.434 42.059 -0.021 0.000 1.689 108 L HN 1.067 nan 8.230 nan 0.000 0.890 109 F N 1.726 121.573 119.950 -0.172 0.000 2.586 109 F HA 0.093 4.620 4.527 0.000 0.000 0.344 109 F C 1.554 177.301 175.800 -0.089 0.000 1.188 109 F CA 0.889 58.809 58.000 -0.134 0.000 1.359 109 F CB 0.219 39.125 39.000 -0.158 0.000 1.129 109 F HN 0.387 nan 8.300 nan 0.000 0.609 110 N N 2.712 120.955 118.700 -0.761 0.000 2.714 110 N HA -0.262 4.478 4.740 0.000 0.000 0.252 110 N C -0.317 175.044 175.510 -0.248 0.000 1.014 110 N CA 1.261 53.959 53.050 -0.588 0.000 0.735 110 N CB -1.019 37.165 38.487 -0.505 0.000 0.924 110 N HN 0.686 nan 8.380 nan 0.000 0.540 111 E N -4.667 115.426 120.200 -0.179 0.000 3.070 111 E HA -0.219 4.131 4.350 0.000 0.000 0.285 111 E C 0.465 177.028 176.600 -0.060 0.000 0.972 111 E CA 1.257 57.599 56.400 -0.098 0.000 0.915 111 E CB -2.385 27.260 29.700 -0.093 0.000 1.466 111 E HN 0.848 nan 8.360 nan 0.000 0.432 112 A N 0.203 122.992 122.820 -0.051 0.000 2.429 112 A HA 0.513 4.833 4.320 0.000 0.000 0.242 112 A C 0.885 178.466 177.584 -0.005 0.000 1.088 112 A CA 0.238 52.263 52.037 -0.021 0.000 0.784 112 A CB 0.605 19.598 19.000 -0.010 0.000 1.038 112 A HN 0.793 nan 8.150 nan 0.000 0.501 113 V N -2.564 117.354 119.914 0.006 0.000 3.130 113 V HA 0.735 4.855 4.120 0.000 0.000 0.310 113 V C -3.061 173.040 176.094 0.012 0.000 1.158 113 V CA -2.597 59.717 62.300 0.023 0.000 1.029 113 V CB 1.427 33.263 31.823 0.020 0.000 1.057 113 V HN 0.692 nan 8.190 nan 0.000 0.436 114 P HA 0.147 nan 4.420 nan 0.000 0.271 114 P C 0.209 177.462 177.300 -0.078 0.000 1.233 114 P CA 0.276 63.329 63.100 -0.078 0.000 0.789 114 P CB 0.147 31.724 31.700 -0.205 0.000 0.951 115 T N 0.160 114.648 114.554 -0.110 0.000 2.923 115 T HA -0.047 4.303 4.350 0.000 0.000 0.309 115 T C 1.256 175.924 174.700 -0.053 0.000 1.059 115 T CA 0.786 62.844 62.100 -0.071 0.000 1.133 115 T CB -0.243 68.543 68.868 -0.137 0.000 1.053 115 T HN 0.449 nan 8.240 nan 0.000 0.530 116 S N 2.785 118.498 115.700 0.021 0.000 2.603 116 S HA 0.064 4.534 4.470 0.000 0.000 0.229 116 S C 0.985 175.628 174.600 0.072 0.000 0.972 116 S CA 0.038 58.262 58.200 0.039 0.000 0.935 116 S CB 0.104 63.342 63.200 0.063 0.000 0.769 116 S HN 0.758 nan 8.310 nan 0.000 0.536 117 E N 0.774 121.039 120.200 0.109 0.000 2.437 117 E HA 0.274 4.625 4.350 0.000 0.000 0.195 117 E C 1.065 177.781 176.600 0.193 0.000 1.029 117 E CA -0.188 56.347 56.400 0.224 0.000 0.948 117 E CB 0.174 30.130 29.700 0.428 0.000 1.082 117 E HN 0.439 nan 8.360 nan 0.000 0.456 118 L N 1.337 122.544 121.223 -0.026 0.000 2.191 118 L HA -0.054 4.286 4.340 0.000 0.000 0.212 118 L C -1.068 175.748 176.870 -0.090 0.000 1.103 118 L CA 1.687 56.410 54.840 -0.194 0.000 0.769 118 L CB -0.672 41.133 42.059 -0.422 0.000 0.908 118 L HN 0.043 nan 8.230 nan 0.000 0.438 119 P HA -0.173 nan 4.420 nan 0.000 0.214 119 P C 1.624 178.971 177.300 0.079 0.000 1.163 119 P CA 1.996 65.121 63.100 0.041 0.000 0.883 119 P CB -0.174 31.539 31.700 0.022 0.000 0.788 120 A N -0.796 122.077 122.820 0.089 0.000 1.986 120 A HA -0.283 4.038 4.320 0.000 0.000 0.220 120 A C 2.169 179.784 177.584 0.051 0.000 1.171 120 A CA 1.697 53.737 52.037 0.006 0.000 0.640 120 A CB -1.696 17.226 19.000 -0.130 0.000 0.811 120 A HN 0.280 nan 8.150 nan 0.000 0.451 121 H N -1.921 117.224 119.070 0.126 0.000 2.268 121 H HA -0.023 4.534 4.556 0.001 0.000 0.304 121 H C 2.110 177.649 175.328 0.351 0.000 1.064 121 H CA 1.716 57.880 56.048 0.192 0.000 1.316 121 H CB -0.465 29.362 29.762 0.109 0.000 1.386 121 H HN 0.624 nan 8.280 nan 0.000 0.496 122 F N 0.988 121.052 119.950 0.191 0.000 2.146 122 F HA -0.174 4.353 4.527 0.001 0.000 0.298 122 F C 2.659 178.530 175.800 0.119 0.000 1.096 122 F CA 0.134 58.189 58.000 0.092 0.000 1.275 122 F CB -0.074 38.879 39.000 -0.079 0.000 1.008 122 F HN 0.032 nan 8.300 nan 0.000 0.480 123 L N -0.780 120.600 121.223 0.261 0.000 2.046 123 L HA -0.244 4.096 4.340 0.000 0.000 0.208 123 L C 2.476 179.413 176.870 0.112 0.000 1.077 123 L CA 1.132 56.059 54.840 0.145 0.000 0.747 123 L CB -0.725 41.381 42.059 0.078 0.000 0.896 123 L HN 0.022 nan 8.230 nan 0.000 0.432 124 S N -1.766 113.984 115.700 0.084 0.000 2.383 124 S HA -0.145 4.326 4.470 0.000 0.000 0.227 124 S C 1.887 176.517 174.600 0.051 0.000 1.026 124 S CA 0.573 58.782 58.200 0.014 0.000 0.981 124 S CB -0.348 62.806 63.200 -0.077 0.000 0.818 124 S HN 0.431 nan 8.310 nan 0.000 0.472 125 H N 0.308 119.466 119.070 0.147 0.000 2.319 125 H HA -0.114 4.442 4.556 0.000 0.000 0.297 125 H C 2.465 177.866 175.328 0.121 0.000 1.097 125 H CA 1.509 57.663 56.048 0.177 0.000 1.285 125 H CB -0.620 29.314 29.762 0.288 0.000 1.368 125 H HN 0.406 nan 8.280 nan 0.000 0.495 126 C N 1.072 120.507 119.300 0.225 0.000 2.413 126 C HA -0.092 4.368 4.460 0.000 0.000 0.276 126 C C 2.687 177.731 174.990 0.090 0.000 1.236 126 C CA 0.682 59.779 59.018 0.132 0.000 1.735 126 C CB -0.392 27.407 27.740 0.099 0.000 2.031 126 C HN 0.566 nan 8.230 nan 0.000 0.474 127 E N 0.612 120.855 120.200 0.072 0.000 2.106 127 E HA -0.098 4.253 4.350 0.000 0.000 0.192 127 E C 2.383 179.006 176.600 0.039 0.000 0.984 127 E CA 0.859 57.283 56.400 0.040 0.000 0.806 127 E CB -0.402 29.308 29.700 0.018 0.000 0.750 127 E HN 0.554 nan 8.360 nan 0.000 0.458 128 R N 0.479 121.009 120.500 0.050 0.000 2.090 128 R HA 0.035 4.375 4.340 0.000 0.000 0.228 128 R C 2.534 178.874 176.300 0.066 0.000 1.110 128 R CA 0.389 56.518 56.100 0.048 0.000 0.973 128 R CB -0.778 29.544 30.300 0.037 0.000 0.869 128 R HN 0.266 nan 8.270 nan 0.000 0.440 129 I N 1.193 121.817 120.570 0.090 0.000 2.151 129 I HA -0.337 3.833 4.170 0.000 0.000 0.243 129 I C 2.289 178.437 176.117 0.051 0.000 1.080 129 I CA 1.660 63.006 61.300 0.077 0.000 1.339 129 I CB -0.215 37.836 38.000 0.085 0.000 1.039 129 I HN 0.143 nan 8.210 nan 0.000 0.409 130 K N 0.550 120.976 120.400 0.045 0.000 2.057 130 K HA -0.086 4.235 4.320 0.000 0.000 0.206 130 K C 2.204 178.819 176.600 0.025 0.000 1.050 130 K CA 1.422 57.727 56.287 0.031 0.000 0.935 130 K CB -0.248 32.268 32.500 0.026 0.000 0.715 130 K HN 0.310 nan 8.250 nan 0.000 0.439 131 A N 1.077 123.912 122.820 0.024 0.000 2.015 131 A HA -0.100 4.221 4.320 0.000 0.000 0.219 131 A C 1.935 179.533 177.584 0.023 0.000 1.163 131 A CA 1.851 53.898 52.037 0.017 0.000 0.646 131 A CB -0.413 18.594 19.000 0.011 0.000 0.806 131 A HN 0.445 nan 8.150 nan 0.000 0.448 132 T N -4.436 110.137 114.554 0.031 0.000 3.132 132 T HA 0.229 4.579 4.350 0.000 0.000 0.274 132 T C 0.191 174.910 174.700 0.032 0.000 1.011 132 T CA 0.334 62.455 62.100 0.034 0.000 0.899 132 T CB -0.872 68.022 68.868 0.043 0.000 1.089 132 T HN 0.538 nan 8.240 nan 0.000 0.543 133 N N 1.428 120.145 118.700 0.029 0.000 2.740 133 N HA -0.156 4.584 4.740 0.000 0.000 0.248 133 N C 1.002 176.528 175.510 0.026 0.000 1.062 133 N CA 0.544 53.609 53.050 0.024 0.000 0.704 133 N CB -1.606 36.893 38.487 0.020 0.000 0.968 133 N HN 0.900 nan 8.380 nan 0.000 0.547 134 G N -1.102 107.719 108.800 0.034 0.000 2.159 134 G HA2 -0.409 3.551 3.960 0.000 0.000 0.256 134 G HA3 -0.409 3.551 3.960 0.000 0.000 0.256 134 G C 0.892 175.815 174.900 0.040 0.000 0.977 134 G CA 0.877 45.998 45.100 0.035 0.000 0.652 134 G HN 0.521 nan 8.290 nan 0.000 0.531 135 K N -0.113 120.313 120.400 0.042 0.000 2.062 135 K HA 0.028 4.349 4.320 0.000 0.000 0.205 135 K C 0.532 177.170 176.600 0.063 0.000 1.051 135 K CA 0.956 57.270 56.287 0.045 0.000 0.941 135 K CB -0.062 32.463 32.500 0.041 0.000 0.719 135 K HN 0.365 nan 8.250 nan 0.000 0.440 136 D N 0.345 120.790 120.400 0.076 0.000 2.389 136 D HA 0.081 4.721 4.640 0.000 0.000 0.247 136 D C 0.593 176.981 176.300 0.147 0.000 1.128 136 D CA 0.395 54.455 54.000 0.099 0.000 0.884 136 D CB 1.024 41.875 40.800 0.085 0.000 1.194 136 D HN 0.018 nan 8.370 nan 0.000 0.441 137 R N 0.494 121.101 120.500 0.178 0.000 2.544 137 R HA 0.219 4.560 4.340 0.000 0.000 0.303 137 R C -0.659 175.872 176.300 0.383 0.000 0.939 137 R CA -0.095 56.149 56.100 0.240 0.000 1.102 137 R CB 1.125 31.519 30.300 0.157 0.000 1.440 137 R HN 0.152 nan 8.270 nan 0.000 0.532 138 V N 2.244 122.334 119.914 0.292 0.000 2.709 138 V HA 0.447 4.567 4.120 0.000 0.000 0.308 138 V C -0.733 175.411 176.094 0.083 0.000 1.062 138 V CA -0.822 61.650 62.300 0.285 0.000 0.901 138 V CB 2.770 34.723 31.823 0.216 0.000 1.003 138 V HN 0.022 nan 8.190 nan 0.000 0.425 139 I N 4.849 125.458 120.570 0.065 0.000 2.436 139 I HA 0.539 4.710 4.170 0.000 0.000 0.289 139 I C -0.378 175.776 176.117 0.062 0.000 1.010 139 I CA -0.372 60.884 61.300 -0.073 0.000 1.098 139 I CB 1.652 39.472 38.000 -0.299 0.000 1.266 139 I HN 0.677 nan 8.210 nan 0.000 0.434 140 M N 6.635 126.203 119.600 -0.052 0.000 2.326 140 M HA 0.414 4.894 4.480 0.000 0.000 0.306 140 M C -1.660 174.426 176.300 -0.358 0.000 1.054 140 M CA -0.508 54.767 55.300 -0.043 0.000 0.922 140 M CB 2.052 34.675 32.600 0.038 0.000 1.632 140 M HN 0.641 nan 8.290 nan 0.000 0.436 141 H N 4.828 123.569 119.070 -0.549 0.000 2.489 141 H HA 0.738 5.295 4.556 0.000 0.000 0.343 141 H C -1.382 173.699 175.328 -0.412 0.000 1.086 141 H CA -0.579 54.914 56.048 -0.925 0.000 1.198 141 H CB 1.245 30.135 29.762 -1.453 0.000 1.490 141 H HN 0.950 nan 8.280 nan 0.000 0.504 142 C N 3.022 121.822 119.300 -0.834 0.000 3.323 142 C HA 0.455 4.915 4.460 0.000 0.000 0.324 142 C C -0.521 174.207 174.990 -0.437 0.000 1.428 142 C CA -0.939 57.680 59.018 -0.665 0.000 1.368 142 C CB 1.131 28.729 27.740 -0.237 0.000 1.731 142 C HN 1.022 nan 8.230 nan 0.000 0.455 143 H N 1.087 119.945 119.070 -0.354 0.000 2.508 143 H HA 0.501 5.057 4.556 0.000 0.000 0.224 143 H C 0.734 175.959 175.328 -0.172 0.000 1.723 143 H CA -0.000 55.947 56.048 -0.168 0.000 1.251 143 H CB 0.331 30.066 29.762 -0.046 0.000 1.627 143 H HN 0.919 nan 8.280 nan 0.000 0.543 144 A N 1.738 124.371 122.820 -0.311 0.000 2.476 144 A HA 0.011 4.332 4.320 0.000 0.000 0.275 144 A C 1.491 178.936 177.584 -0.232 0.000 1.133 144 A CA -0.226 51.406 52.037 -0.674 0.000 0.797 144 A CB 0.052 18.492 19.000 -0.934 0.000 1.081 144 A HN 0.613 nan 8.150 nan 0.000 0.510 145 T N 2.518 117.046 114.554 -0.043 0.000 2.652 145 T HA -0.161 4.189 4.350 0.000 0.000 0.267 145 T C 1.777 176.518 174.700 0.068 0.000 1.039 145 T CA 1.911 64.058 62.100 0.079 0.000 1.153 145 T CB -0.259 68.697 68.868 0.146 0.000 0.863 145 T HN 0.763 nan 8.240 nan 0.000 0.428 146 N N 1.067 119.798 118.700 0.051 0.000 2.216 146 N HA 0.072 4.813 4.740 0.000 0.000 0.183 146 N C 2.007 177.564 175.510 0.078 0.000 1.017 146 N CA 0.696 53.785 53.050 0.066 0.000 0.861 146 N CB -0.312 38.207 38.487 0.054 0.000 0.986 146 N HN 0.320 nan 8.380 nan 0.000 0.428 147 L N 1.147 122.385 121.223 0.024 0.000 2.042 147 L HA -0.141 4.200 4.340 0.000 0.000 0.210 147 L C 2.272 179.220 176.870 0.129 0.000 1.076 147 L CA 0.974 55.856 54.840 0.069 0.000 0.749 147 L CB -0.417 41.605 42.059 -0.061 0.000 0.893 147 L HN 0.082 nan 8.230 nan 0.000 0.432 148 I N -0.185 120.446 120.570 0.102 0.000 2.127 148 I HA -0.338 3.833 4.170 0.000 0.000 0.241 148 I C 2.820 179.150 176.117 0.355 0.000 1.075 148 I CA 1.365 62.783 61.300 0.197 0.000 1.334 148 I CB -0.562 37.557 38.000 0.199 0.000 1.040 148 I HN 0.222 nan 8.210 nan 0.000 0.405 149 A N 0.874 123.876 122.820 0.303 0.000 1.908 149 A HA -0.187 4.133 4.320 0.000 0.000 0.218 149 A C 2.310 180.122 177.584 0.381 0.000 1.181 149 A CA 1.548 53.788 52.037 0.338 0.000 0.627 149 A CB -0.968 18.134 19.000 0.171 0.000 0.818 149 A HN 0.426 nan 8.150 nan 0.000 0.445 150 L N 0.118 121.511 121.223 0.283 0.000 2.191 150 L HA -0.151 4.189 4.340 0.000 0.000 0.212 150 L C 2.795 179.859 176.870 0.323 0.000 1.103 150 L CA 1.667 56.653 54.840 0.244 0.000 0.769 150 L CB -0.881 41.266 42.059 0.147 0.000 0.908 150 L HN 0.686 nan 8.230 nan 0.000 0.438 151 T N -4.172 110.587 114.554 0.340 0.000 3.051 151 T HA -0.169 4.181 4.350 0.000 0.000 0.269 151 T C 1.353 176.132 174.700 0.132 0.000 1.127 151 T CA 0.782 62.981 62.100 0.165 0.000 1.107 151 T CB -0.390 68.369 68.868 -0.182 0.000 0.898 151 T HN 0.301 nan 8.240 nan 0.000 0.517 152 Y N 1.065 121.557 120.300 0.319 0.000 2.500 152 Y HA 0.317 4.868 4.550 0.000 0.000 0.270 152 Y C 2.416 178.411 175.900 0.159 0.000 1.134 152 Y CA 0.095 58.375 58.100 0.299 0.000 1.293 152 Y CB 0.341 38.917 38.460 0.193 0.000 1.063 152 Y HN 0.340 nan 8.280 nan 0.000 0.534 153 V N -4.318 115.740 119.914 0.240 0.000 3.431 153 V HA 0.287 4.407 4.120 0.000 0.000 0.255 153 V C 0.411 176.501 176.094 -0.007 0.000 1.403 153 V CA -0.262 62.094 62.300 0.094 0.000 1.101 153 V CB -0.163 31.688 31.823 0.046 0.000 0.891 153 V HN -0.024 nan 8.190 nan 0.000 0.446 154 L N 1.874 123.092 121.223 -0.009 0.000 2.418 154 L HA 0.425 4.766 4.340 0.000 0.000 0.265 154 L C 0.602 177.491 176.870 0.032 0.000 1.143 154 L CA -0.113 54.671 54.840 -0.092 0.000 0.809 154 L CB 1.023 42.876 42.059 -0.344 0.000 1.124 154 L HN 0.311 nan 8.230 nan 0.000 0.456 155 E N 1.536 121.737 120.200 0.002 0.000 2.481 155 E HA -0.156 4.194 4.350 0.000 0.000 0.263 155 E C 0.015 176.675 176.600 0.100 0.000 0.992 155 E CA -0.162 56.261 56.400 0.039 0.000 0.938 155 E CB 0.459 30.163 29.700 0.008 0.000 0.933 155 E HN 0.373 nan 8.360 nan 0.000 0.453 156 N N 4.127 122.868 118.700 0.068 0.000 2.971 156 N HA -0.007 4.733 4.740 0.000 0.000 0.294 156 N C -1.727 173.796 175.510 0.021 0.000 1.210 156 N CA 0.242 53.318 53.050 0.044 0.000 1.157 156 N CB 0.012 38.514 38.487 0.025 0.000 1.450 156 N HN 0.367 nan 8.380 nan 0.000 0.527 157 D N 0.350 120.772 120.400 0.036 0.000 2.738 157 D HA 0.104 4.744 4.640 0.000 0.000 0.218 157 D C 0.418 176.725 176.300 0.012 0.000 1.345 157 D CA -0.247 53.761 54.000 0.013 0.000 0.943 157 D CB 1.301 42.112 40.800 0.017 0.000 1.514 157 D HN 0.109 nan 8.370 nan 0.000 0.585 158 T N 1.819 116.347 114.554 -0.043 0.000 2.720 158 T HA -0.121 4.229 4.350 0.000 0.000 0.268 158 T C 1.795 176.450 174.700 -0.075 0.000 1.037 158 T CA 1.915 63.958 62.100 -0.095 0.000 1.144 158 T CB 0.083 68.877 68.868 -0.123 0.000 0.864 158 T HN 0.560 nan 8.240 nan 0.000 0.444 159 A N 0.782 123.571 122.820 -0.051 0.000 1.873 159 A HA -0.032 4.289 4.320 0.000 0.000 0.215 159 A C 2.588 180.122 177.584 -0.084 0.000 1.186 159 A CA 1.362 53.354 52.037 -0.075 0.000 0.616 159 A CB -0.964 18.018 19.000 -0.030 0.000 0.823 159 A HN 0.354 nan 8.150 nan 0.000 0.442 160 V N -1.364 118.535 119.914 -0.025 0.000 2.343 160 V HA -0.225 3.896 4.120 0.000 0.000 0.247 160 V C 2.286 178.374 176.094 -0.009 0.000 1.051 160 V CA 2.138 64.427 62.300 -0.018 0.000 1.036 160 V CB -0.906 30.916 31.823 -0.001 0.000 0.654 160 V HN 0.579 nan 8.190 nan 0.000 0.451 161 F N 1.227 121.107 119.950 -0.117 0.000 2.113 161 F HA -0.167 4.360 4.527 0.000 0.000 0.297 161 F C 2.519 178.220 175.800 -0.165 0.000 1.103 161 F CA 2.124 60.058 58.000 -0.110 0.000 1.248 161 F CB -0.704 38.227 39.000 -0.115 0.000 0.999 161 F HN 0.090 nan 8.300 nan 0.000 0.475 162 T N 0.112 114.674 114.554 0.013 0.000 2.684 162 T HA -0.270 4.080 4.350 0.000 0.000 0.267 162 T C 2.003 176.370 174.700 -0.556 0.000 1.036 162 T CA 1.827 63.742 62.100 -0.308 0.000 1.148 162 T CB -0.309 68.241 68.868 -0.530 0.000 0.863 162 T HN 0.062 nan 8.240 nan 0.000 0.436 163 R N 1.196 121.442 120.500 -0.423 0.000 2.081 163 R HA -0.038 4.302 4.340 0.000 0.000 0.235 163 R C 2.426 178.706 176.300 -0.034 0.000 1.131 163 R CA 1.432 57.394 56.100 -0.230 0.000 0.960 163 R CB -0.635 29.610 30.300 -0.092 0.000 0.856 163 R HN 0.289 nan 8.270 nan 0.000 0.436 164 Q N 0.357 120.128 119.800 -0.049 0.000 2.050 164 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 164 Q C 2.268 178.290 176.000 0.037 0.000 0.980 164 Q CA 1.659 57.460 55.803 -0.004 0.000 0.840 164 Q CB -0.364 28.339 28.738 -0.059 0.000 0.898 164 Q HN 0.407 nan 8.270 nan 0.000 0.424 165 L N -1.066 120.189 121.223 0.052 0.000 2.083 165 L HA -0.189 4.152 4.340 0.000 0.000 0.209 165 L C 2.319 179.354 176.870 0.275 0.000 1.083 165 L CA 0.910 55.867 54.840 0.194 0.000 0.752 165 L CB -0.508 41.767 42.059 0.361 0.000 0.899 165 L HN 0.290 nan 8.230 nan 0.000 0.433 166 W N 0.820 122.155 121.300 0.059 0.000 2.363 166 W HA -0.147 4.514 4.660 0.000 0.000 0.296 166 W C 2.521 179.010 176.519 -0.050 0.000 1.212 166 W CA 0.780 58.081 57.345 -0.072 0.000 1.260 166 W CB -0.768 28.650 29.460 -0.071 0.000 1.131 166 W HN 0.266 nan 8.180 nan 0.000 0.530 167 E N -1.081 119.248 120.200 0.215 0.000 2.150 167 E HA -0.089 4.261 4.350 0.000 0.000 0.193 167 E C 2.356 178.992 176.600 0.062 0.000 0.985 167 E CA 1.122 57.590 56.400 0.114 0.000 0.814 167 E CB -0.616 29.140 29.700 0.093 0.000 0.752 167 E HN 0.221 nan 8.360 nan 0.000 0.466 168 G N -0.017 108.819 108.800 0.059 0.000 2.744 168 G HA2 -0.045 3.916 3.960 0.000 0.000 0.211 168 G HA3 -0.045 3.916 3.960 0.000 0.000 0.211 168 G C 0.270 175.185 174.900 0.024 0.000 1.143 168 G CA 0.095 45.205 45.100 0.016 0.000 0.788 168 G HN 0.021 nan 8.290 nan 0.000 0.534 169 S N -2.014 113.707 115.700 0.035 0.000 2.563 169 S HA 0.277 4.747 4.470 0.000 0.000 0.279 169 S C 0.743 175.327 174.600 -0.026 0.000 1.155 169 S CA -0.558 57.649 58.200 0.011 0.000 0.928 169 S CB 1.388 64.605 63.200 0.029 0.000 1.107 169 S HN 0.040 nan 8.310 nan 0.000 0.462 170 T N 2.008 116.534 114.554 -0.047 0.000 2.699 170 T HA -0.123 4.227 4.350 0.000 0.000 0.268 170 T C 1.326 175.921 174.700 -0.175 0.000 1.036 170 T CA 1.408 63.454 62.100 -0.091 0.000 1.147 170 T CB -0.120 68.705 68.868 -0.072 0.000 0.862 170 T HN 0.548 nan 8.240 nan 0.000 0.446 171 E N 0.294 120.389 120.200 -0.174 0.000 2.502 171 E HA 0.039 4.389 4.350 0.000 0.000 0.194 171 E C 2.213 178.624 176.600 -0.315 0.000 1.062 171 E CA -0.011 56.225 56.400 -0.274 0.000 0.867 171 E CB -0.372 29.194 29.700 -0.223 0.000 0.888 171 E HN 0.536 nan 8.360 nan 0.000 0.510 172 C N 0.768 119.890 119.300 -0.296 0.000 2.413 172 C HA -0.147 4.313 4.460 0.000 0.000 0.276 172 C C 2.702 177.165 174.990 -0.877 0.000 1.248 172 C CA 0.581 59.258 59.018 -0.568 0.000 1.742 172 C CB -1.110 26.416 27.740 -0.357 0.000 2.017 172 C HN 0.470 nan 8.230 nan 0.000 0.481 173 L N 0.579 121.301 121.223 -0.835 0.000 2.083 173 L HA -0.120 4.221 4.340 0.000 0.000 0.209 173 L C 2.334 178.796 176.870 -0.680 0.000 1.083 173 L CA 1.635 55.740 54.840 -1.225 0.000 0.752 173 L CB -0.197 41.076 42.059 -1.309 0.000 0.899 173 L HN 0.207 nan 8.230 nan 0.000 0.433 174 V N -1.065 118.538 119.914 -0.519 0.000 2.453 174 V HA -0.181 3.939 4.120 0.000 0.000 0.247 174 V C 2.352 178.314 176.094 -0.220 0.000 1.048 174 V CA 1.405 63.485 62.300 -0.367 0.000 1.049 174 V CB 0.116 31.618 31.823 -0.536 0.000 0.672 174 V HN 0.321 nan 8.190 nan 0.000 0.457 175 V N -0.042 119.744 119.914 -0.213 0.000 2.488 175 V HA -0.036 4.084 4.120 0.000 0.000 0.246 175 V C 1.067 177.263 176.094 0.170 0.000 1.046 175 V CA 1.440 63.736 62.300 -0.006 0.000 1.053 175 V CB -0.483 31.385 31.823 0.075 0.000 0.679 175 V HN 0.710 nan 8.190 nan 0.000 0.458 176 F N -0.958 119.044 119.950 0.087 0.000 2.584 176 F HA 0.549 5.076 4.527 0.001 0.000 0.328 176 F C -1.914 174.061 175.800 0.292 0.000 1.407 176 F CA -2.801 55.301 58.000 0.170 0.000 1.145 176 F CB 0.024 39.133 39.000 0.181 0.000 1.440 176 F HN -0.058 nan 8.300 nan 0.000 0.580 177 P HA -0.140 nan 4.420 nan 0.000 0.222 177 P C 0.436 177.985 177.300 0.414 0.000 1.147 177 P CA 1.281 64.485 63.100 0.174 0.000 0.790 177 P CB 0.390 32.100 31.700 0.017 0.000 0.780 178 D N -0.337 120.282 120.400 0.364 0.000 2.363 178 D HA 0.137 4.777 4.640 0.000 0.000 0.226 178 D C 1.483 178.058 176.300 0.457 0.000 1.020 178 D CA 0.992 55.199 54.000 0.345 0.000 0.892 178 D CB -0.051 40.887 40.800 0.230 0.000 0.900 178 D HN 0.188 nan 8.370 nan 0.000 0.531 179 G N -0.017 109.098 108.800 0.525 0.000 2.693 179 G HA2 -0.229 3.731 3.960 0.000 0.000 0.226 179 G HA3 -0.229 3.731 3.960 0.000 0.000 0.226 179 G C -0.522 174.440 174.900 0.103 0.000 1.354 179 G CA -0.334 44.960 45.100 0.323 0.000 0.873 179 G HN 0.164 nan 8.290 nan 0.000 0.562 180 V N 1.187 120.988 119.914 -0.188 0.000 2.376 180 V HA 0.667 4.787 4.120 0.000 0.000 0.287 180 V C 1.073 176.788 176.094 -0.632 0.000 1.015 180 V CA 0.066 62.135 62.300 -0.385 0.000 0.834 180 V CB 1.105 32.713 31.823 -0.357 0.000 1.001 180 V HN 1.734 nan 8.190 nan 0.000 0.428 181 G N 5.486 113.758 108.800 -0.880 0.000 2.378 181 G HA2 0.483 4.443 3.960 0.000 0.000 0.255 181 G HA3 0.483 4.443 3.960 0.000 0.000 0.255 181 G C -0.331 174.318 174.900 -0.419 0.000 1.270 181 G CA -0.287 44.352 45.100 -0.769 0.000 0.876 181 G HN 0.503 nan 8.290 nan 0.000 0.521 182 I N 3.635 123.998 120.570 -0.345 0.000 2.330 182 I HA 0.241 4.412 4.170 0.000 0.000 0.286 182 I C 0.557 176.552 176.117 -0.202 0.000 1.025 182 I CA -0.542 60.565 61.300 -0.322 0.000 1.197 182 I CB 0.819 38.600 38.000 -0.365 0.000 1.358 182 I HN 0.252 nan 8.210 nan 0.000 0.467 183 L N 7.611 128.736 121.223 -0.164 0.000 2.466 183 L HA 0.329 4.669 4.340 0.000 0.000 0.257 183 L C -1.816 174.963 176.870 -0.151 0.000 1.189 183 L CA -1.495 53.263 54.840 -0.137 0.000 0.813 183 L CB 0.462 42.441 42.059 -0.133 0.000 1.118 183 L HN 0.303 nan 8.230 nan 0.000 0.471 184 P HA -0.094 nan 4.420 nan 0.000 0.269 184 P C -0.951 176.295 177.300 -0.090 0.000 1.215 184 P CA -0.320 62.738 63.100 -0.070 0.000 0.780 184 P CB 0.303 31.981 31.700 -0.036 0.000 0.898 185 W N 3.720 124.917 121.300 -0.172 0.000 2.257 185 W HA 0.163 4.823 4.660 0.000 0.000 0.337 185 W C -0.569 175.855 176.519 -0.159 0.000 1.321 185 W CA 0.691 57.951 57.345 -0.141 0.000 1.267 185 W CB 0.058 29.553 29.460 0.058 0.000 1.187 185 W HN 0.233 nan 8.180 nan 0.000 0.565 186 M N 5.290 124.278 119.600 -1.021 0.000 2.575 186 M HA 0.247 4.727 4.480 0.000 0.000 0.284 186 M C -0.784 174.554 176.300 -1.605 0.000 1.253 186 M CA -1.331 53.383 55.300 -0.976 0.000 0.861 186 M CB 1.711 33.901 32.600 -0.684 0.000 1.733 186 M HN -0.066 nan 8.290 nan 0.000 0.462 187 V N 3.358 122.690 119.914 -0.971 0.000 2.485 187 V HA 0.134 4.254 4.120 0.000 0.000 0.287 187 V C -2.011 173.766 176.094 -0.528 0.000 1.022 187 V CA -0.839 61.079 62.300 -0.636 0.000 1.067 187 V CB -0.242 31.465 31.823 -0.192 0.000 0.967 187 V HN 0.585 nan 8.190 nan 0.000 0.479 188 P HA 0.291 nan 4.420 nan 0.000 0.274 188 P C 0.837 178.065 177.300 -0.120 0.000 1.237 188 P CA 0.639 63.574 63.100 -0.274 0.000 0.793 188 P CB 0.717 32.440 31.700 0.039 0.000 0.977 189 G N -0.323 108.441 108.800 -0.060 0.000 2.148 189 G HA2 -0.189 3.771 3.960 0.000 0.000 0.254 189 G HA3 -0.189 3.771 3.960 0.000 0.000 0.254 189 G C 0.250 175.129 174.900 -0.035 0.000 0.981 189 G CA 0.477 45.580 45.100 0.006 0.000 0.670 189 G HN 0.896 nan 8.290 nan 0.000 0.528 190 T N -2.977 111.519 114.554 -0.097 0.000 2.944 190 T HA 0.600 4.951 4.350 0.000 0.000 0.284 190 T C 0.891 175.539 174.700 -0.087 0.000 1.010 190 T CA 0.411 62.455 62.100 -0.094 0.000 1.025 190 T CB 2.111 70.901 68.868 -0.131 0.000 1.079 190 T HN 0.011 nan 8.240 nan 0.000 0.516 191 D N 1.110 121.471 120.400 -0.064 0.000 2.123 191 D HA -0.115 4.526 4.640 0.000 0.000 0.196 191 D C 2.217 178.468 176.300 -0.082 0.000 0.992 191 D CA 1.867 55.834 54.000 -0.054 0.000 0.833 191 D CB -0.505 40.274 40.800 -0.036 0.000 0.954 191 D HN 0.708 nan 8.370 nan 0.000 0.455 192 A N 0.303 123.060 122.820 -0.105 0.000 1.902 192 A HA -0.107 4.214 4.320 0.000 0.000 0.217 192 A C 2.513 179.985 177.584 -0.186 0.000 1.181 192 A CA 1.240 53.201 52.037 -0.127 0.000 0.623 192 A CB -0.889 18.033 19.000 -0.130 0.000 0.818 192 A HN 0.458 nan 8.150 nan 0.000 0.443 193 I N -0.611 119.802 120.570 -0.261 0.000 2.394 193 I HA -0.120 4.051 4.170 0.000 0.000 0.251 193 I C 2.302 178.263 176.117 -0.260 0.000 1.136 193 I CA 1.126 62.190 61.300 -0.393 0.000 1.425 193 I CB -0.278 37.316 38.000 -0.676 0.000 1.079 193 I HN 0.355 nan 8.210 nan 0.000 0.425 194 G N -0.158 108.546 108.800 -0.160 0.000 2.404 194 G HA2 -0.260 3.700 3.960 0.000 0.000 0.215 194 G HA3 -0.260 3.700 3.960 0.000 0.000 0.215 194 G C 1.477 176.325 174.900 -0.086 0.000 1.174 194 G CA 0.504 45.549 45.100 -0.091 0.000 0.780 194 G HN 0.425 nan 8.290 nan 0.000 0.537 195 Q N 0.212 119.963 119.800 -0.081 0.000 2.084 195 Q HA 0.059 4.399 4.340 0.000 0.000 0.202 195 Q C 2.992 178.945 176.000 -0.078 0.000 0.978 195 Q CA 1.275 57.040 55.803 -0.062 0.000 0.844 195 Q CB -0.264 28.442 28.738 -0.054 0.000 0.898 195 Q HN 0.464 nan 8.270 nan 0.000 0.426 196 A N 0.408 123.162 122.820 -0.110 0.000 1.902 196 A HA -0.185 4.136 4.320 0.000 0.000 0.217 196 A C 2.231 179.758 177.584 -0.095 0.000 1.181 196 A CA 1.877 53.848 52.037 -0.110 0.000 0.623 196 A CB -0.876 18.030 19.000 -0.156 0.000 0.818 196 A HN 0.320 nan 8.150 nan 0.000 0.443 197 T N 0.246 114.732 114.554 -0.114 0.000 2.777 197 T HA 0.004 4.354 4.350 0.000 0.000 0.266 197 T C 2.230 176.861 174.700 -0.114 0.000 1.040 197 T CA 1.528 63.555 62.100 -0.121 0.000 1.141 197 T CB -0.433 68.296 68.868 -0.232 0.000 0.868 197 T HN 0.590 nan 8.240 nan 0.000 0.444 198 A N 1.113 123.876 122.820 -0.094 0.000 1.933 198 A HA -0.163 4.158 4.320 0.000 0.000 0.218 198 A C 2.263 179.824 177.584 -0.038 0.000 1.175 198 A CA 1.950 53.953 52.037 -0.056 0.000 0.628 198 A CB -0.753 18.231 19.000 -0.027 0.000 0.814 198 A HN 0.465 nan 8.150 nan 0.000 0.444 199 Q N -0.323 119.453 119.800 -0.039 0.000 2.061 199 Q HA -0.195 4.146 4.340 0.000 0.000 0.204 199 Q C 1.926 177.911 176.000 -0.026 0.000 0.984 199 Q CA 1.939 57.723 55.803 -0.031 0.000 0.846 199 Q CB -0.162 28.557 28.738 -0.032 0.000 0.902 199 Q HN 0.599 nan 8.270 nan 0.000 0.421 200 E N -0.479 119.713 120.200 -0.012 0.000 2.153 200 E HA -0.150 4.200 4.350 0.000 0.000 0.194 200 E C 1.752 178.376 176.600 0.041 0.000 0.988 200 E CA 0.859 57.288 56.400 0.047 0.000 0.811 200 E CB -0.131 29.608 29.700 0.065 0.000 0.746 200 E HN 0.473 nan 8.360 nan 0.000 0.466 201 M N 0.526 120.124 119.600 -0.003 0.000 2.446 201 M HA -0.134 4.347 4.480 0.000 0.000 0.263 201 M C 1.829 178.112 176.300 -0.028 0.000 1.066 201 M CA 1.141 56.435 55.300 -0.010 0.000 1.087 201 M CB -0.635 31.948 32.600 -0.029 0.000 1.406 201 M HN 0.134 nan 8.290 nan 0.000 0.459 202 Q N -0.141 119.632 119.800 -0.045 0.000 2.291 202 Q HA -0.123 4.217 4.340 0.000 0.000 0.205 202 Q C 1.445 177.379 176.000 -0.109 0.000 0.970 202 Q CA 0.862 56.631 55.803 -0.057 0.000 0.876 202 Q CB 0.156 28.864 28.738 -0.050 0.000 0.935 202 Q HN 0.359 nan 8.270 nan 0.000 0.455 203 K N -0.763 119.507 120.400 -0.218 0.000 2.412 203 K HA 0.191 4.511 4.320 0.000 0.000 0.202 203 K C 0.117 176.355 176.600 -0.603 0.000 1.102 203 K CA 0.378 56.403 56.287 -0.437 0.000 1.027 203 K CB 1.063 33.194 32.500 -0.614 0.000 0.931 203 K HN 0.222 nan 8.250 nan 0.000 0.557 204 H N -1.055 118.020 119.070 0.009 0.000 3.016 204 H HA 0.162 4.718 4.556 0.000 0.000 0.362 204 H C 0.389 175.720 175.328 0.004 0.000 1.233 204 H CA -0.350 55.708 56.048 0.018 0.000 1.124 204 H CB 1.774 31.531 29.762 -0.008 0.000 1.850 204 H HN -0.101 nan 8.280 nan 0.000 0.549 205 S N 0.766 116.552 115.700 0.143 0.000 2.548 205 S HA 0.217 4.688 4.470 0.000 0.000 0.215 205 S C 0.494 175.099 174.600 0.009 0.000 0.976 205 S CA -0.100 58.142 58.200 0.070 0.000 0.908 205 S CB 0.139 63.388 63.200 0.082 0.000 0.781 205 S HN 0.339 nan 8.310 nan 0.000 0.519 206 L N 1.618 122.830 121.223 -0.018 0.000 2.408 206 L HA 0.694 5.034 4.340 0.000 0.000 0.268 206 L C -1.395 175.380 176.870 -0.157 0.000 0.986 206 L CA -0.836 53.919 54.840 -0.141 0.000 0.820 206 L CB 2.416 44.298 42.059 -0.296 0.000 1.303 206 L HN -0.032 nan 8.230 nan 0.000 0.411 207 V N 4.031 123.838 119.914 -0.177 0.000 2.686 207 V HA 0.457 4.577 4.120 0.000 0.000 0.306 207 V C -0.358 175.594 176.094 -0.237 0.000 1.065 207 V CA -0.503 61.679 62.300 -0.196 0.000 0.894 207 V CB 2.358 34.098 31.823 -0.138 0.000 1.004 207 V HN 0.514 nan 8.190 nan 0.000 0.424 208 L N 3.383 124.451 121.223 -0.258 0.000 2.295 208 L HA 0.488 4.828 4.340 0.000 0.000 0.285 208 L C -1.102 175.749 176.870 -0.031 0.000 1.035 208 L CA -0.327 54.370 54.840 -0.238 0.000 0.806 208 L CB 1.527 43.337 42.059 -0.417 0.000 1.214 208 L HN 0.598 nan 8.230 nan 0.000 0.426 209 W N 4.370 125.515 121.300 -0.258 0.000 2.288 209 W HA 0.374 5.035 4.660 0.000 0.000 0.325 209 W C -2.123 174.236 176.519 -0.267 0.000 1.019 209 W CA -3.159 54.016 57.345 -0.284 0.000 1.403 209 W CB 0.039 29.299 29.460 -0.333 0.000 1.226 209 W HN 0.177 nan 8.180 nan 0.000 0.391 210 P HA -0.020 nan 4.420 nan 0.000 0.266 210 P C -0.122 176.890 177.300 -0.479 0.000 1.195 210 P CA 0.426 63.128 63.100 -0.663 0.000 0.768 210 P CB 0.177 31.181 31.700 -1.160 0.000 0.838 211 F N -1.693 118.249 119.950 -0.014 0.000 2.988 211 F HA -0.292 4.235 4.527 0.000 0.000 0.287 211 F C 1.013 176.963 175.800 0.250 0.000 0.781 211 F CA 0.981 58.985 58.000 0.006 0.000 1.221 211 F CB -2.266 36.716 39.000 -0.031 0.000 1.392 211 F HN 0.616 nan 8.300 nan 0.000 0.425 212 H N -1.677 117.497 119.070 0.174 0.000 2.039 212 H HA 0.559 5.116 4.556 0.001 0.000 0.141 212 H C 1.211 176.546 175.328 0.013 0.000 1.103 212 H CA 0.378 56.495 56.048 0.115 0.000 1.115 212 H CB 1.214 31.124 29.762 0.247 0.000 0.802 212 H HN 0.240 nan 8.280 nan 0.000 0.282 213 G N 0.869 109.819 108.800 0.250 0.000 2.356 213 G HA2 0.338 4.298 3.960 0.000 0.000 0.281 213 G HA3 0.338 4.298 3.960 0.000 0.000 0.281 213 G C -1.996 172.879 174.900 -0.042 0.000 1.246 213 G CA 0.063 45.224 45.100 0.102 0.000 0.889 213 G HN 0.397 nan 8.290 nan 0.000 0.486 214 V N -0.485 119.344 119.914 -0.142 0.000 2.962 214 V HA 0.883 5.003 4.120 0.000 0.000 0.313 214 V C -1.633 174.298 176.094 -0.272 0.000 1.099 214 V CA -0.959 61.195 62.300 -0.242 0.000 0.971 214 V CB 1.869 33.502 31.823 -0.317 0.000 1.028 214 V HN 0.683 nan 8.190 nan 0.000 0.430 215 F N 3.107 122.779 119.950 -0.463 0.000 2.507 215 F HA 0.868 5.395 4.527 0.000 0.000 0.325 215 F C 0.610 176.227 175.800 -0.305 0.000 1.116 215 F CA -0.121 57.624 58.000 -0.425 0.000 0.930 215 F CB 2.334 40.996 39.000 -0.563 0.000 1.146 215 F HN 0.675 nan 8.300 nan 0.000 0.447 216 G N 0.796 109.518 108.800 -0.129 0.000 2.574 216 G HA2 0.568 4.528 3.960 0.000 0.000 0.299 216 G HA3 0.568 4.528 3.960 0.000 0.000 0.299 216 G C -1.710 173.159 174.900 -0.051 0.000 1.298 216 G CA -0.800 44.244 45.100 -0.094 0.000 0.952 216 G HN 0.598 nan 8.290 nan 0.000 0.477 217 S N -1.191 114.497 115.700 -0.021 0.000 2.548 217 S HA 0.920 5.390 4.470 0.000 0.000 0.286 217 S C -0.031 174.591 174.600 0.038 0.000 1.098 217 S CA 0.206 58.405 58.200 -0.003 0.000 0.930 217 S CB 1.669 64.860 63.200 -0.014 0.000 1.070 217 S HN 1.823 nan 8.310 nan 0.000 0.480 218 G N 2.341 111.179 108.800 0.064 0.000 2.495 218 G HA2 0.512 4.473 3.960 0.000 0.000 0.294 218 G HA3 0.512 4.473 3.960 0.000 0.000 0.294 218 G C -2.926 172.035 174.900 0.102 0.000 1.397 218 G CA -0.818 44.332 45.100 0.084 0.000 0.790 218 G HN 0.406 nan 8.290 nan 0.000 0.486 219 P HA 0.120 nan 4.420 nan 0.000 0.224 219 P C 0.831 178.194 177.300 0.106 0.000 1.157 219 P CA 1.263 64.418 63.100 0.092 0.000 0.799 219 P CB 0.343 32.084 31.700 0.068 0.000 0.809 220 T N -4.645 109.979 114.554 0.117 0.000 2.841 220 T HA 0.427 4.777 4.350 0.000 0.000 0.296 220 T C 1.031 175.831 174.700 0.167 0.000 1.166 220 T CA -0.811 61.371 62.100 0.136 0.000 1.007 220 T CB 0.907 69.832 68.868 0.095 0.000 1.253 220 T HN -0.225 nan 8.240 nan 0.000 0.511 221 L N 0.360 121.700 121.223 0.195 0.000 2.012 221 L HA -0.078 4.262 4.340 0.000 0.000 0.210 221 L C 2.333 179.325 176.870 0.203 0.000 1.073 221 L CA 1.698 56.660 54.840 0.203 0.000 0.748 221 L CB -0.559 41.618 42.059 0.197 0.000 0.891 221 L HN 0.707 nan 8.230 nan 0.000 0.431 222 D N -0.424 120.068 120.400 0.155 0.000 2.117 222 D HA -0.162 4.479 4.640 0.000 0.000 0.197 222 D C 2.254 178.671 176.300 0.195 0.000 0.987 222 D CA 0.993 55.083 54.000 0.149 0.000 0.829 222 D CB -0.070 40.782 40.800 0.087 0.000 0.961 222 D HN 0.266 nan 8.370 nan 0.000 0.460 223 E N 0.012 120.306 120.200 0.157 0.000 2.106 223 E HA -0.076 4.274 4.350 0.000 0.000 0.192 223 E C 2.117 178.812 176.600 0.159 0.000 0.984 223 E CA 0.844 57.330 56.400 0.144 0.000 0.806 223 E CB -0.398 29.367 29.700 0.108 0.000 0.750 223 E HN 0.290 nan 8.360 nan 0.000 0.458 224 T N 1.110 115.766 114.554 0.170 0.000 2.770 224 T HA -0.083 4.267 4.350 0.000 0.000 0.263 224 T C 1.661 176.460 174.700 0.166 0.000 1.039 224 T CA 0.803 62.989 62.100 0.144 0.000 1.142 224 T CB -0.464 68.487 68.868 0.138 0.000 0.868 224 T HN 0.145 nan 8.240 nan 0.000 0.435 225 F N 2.103 122.122 119.950 0.114 0.000 2.095 225 F HA -0.062 4.466 4.527 0.000 0.000 0.298 225 F C 2.451 178.348 175.800 0.162 0.000 1.104 225 F CA 1.558 59.654 58.000 0.160 0.000 1.232 225 F CB -0.662 38.436 39.000 0.163 0.000 0.987 225 F HN 0.199 nan 8.300 nan 0.000 0.475 226 G N 0.317 109.350 108.800 0.388 0.000 2.432 226 G HA2 -0.287 3.674 3.960 0.000 0.000 0.219 226 G HA3 -0.287 3.674 3.960 0.000 0.000 0.219 226 G C 1.520 176.515 174.900 0.159 0.000 1.135 226 G CA 0.944 46.215 45.100 0.284 0.000 0.767 226 G HN 0.442 nan 8.290 nan 0.000 0.550 227 L N 0.739 122.032 121.223 0.117 0.000 1.994 227 L HA 0.047 4.387 4.340 0.000 0.000 0.208 227 L C 2.669 179.519 176.870 -0.033 0.000 1.071 227 L CA 1.487 56.374 54.840 0.078 0.000 0.745 227 L CB -0.482 41.612 42.059 0.058 0.000 0.892 227 L HN 0.258 nan 8.230 nan 0.000 0.431 228 I N -0.275 120.216 120.570 -0.132 0.000 2.179 228 I HA -0.283 3.887 4.170 0.000 0.000 0.242 228 I C 2.226 178.173 176.117 -0.283 0.000 1.088 228 I CA 1.654 62.772 61.300 -0.304 0.000 1.357 228 I CB -0.534 37.207 38.000 -0.432 0.000 1.051 228 I HN 0.354 nan 8.210 nan 0.000 0.409 229 D N 0.461 120.783 120.400 -0.130 0.000 2.144 229 D HA -0.158 4.483 4.640 0.000 0.000 0.199 229 D C 2.120 178.486 176.300 0.109 0.000 0.984 229 D CA 1.501 55.561 54.000 0.100 0.000 0.834 229 D CB 0.026 40.980 40.800 0.257 0.000 0.955 229 D HN 0.194 nan 8.370 nan 0.000 0.465 230 T N -0.341 114.282 114.554 0.116 0.000 2.708 230 T HA -0.090 4.260 4.350 0.000 0.000 0.266 230 T C 1.938 176.764 174.700 0.209 0.000 1.037 230 T CA 1.637 63.846 62.100 0.181 0.000 1.146 230 T CB -0.493 68.525 68.868 0.250 0.000 0.865 230 T HN 0.234 nan 8.240 nan 0.000 0.435 231 A N 1.412 124.307 122.820 0.124 0.000 1.902 231 A HA -0.128 4.192 4.320 0.000 0.000 0.217 231 A C 2.205 179.786 177.584 -0.005 0.000 1.181 231 A CA 2.017 54.065 52.037 0.018 0.000 0.623 231 A CB -0.582 18.183 19.000 -0.391 0.000 0.818 231 A HN 0.476 nan 8.150 nan 0.000 0.443 232 E N 0.229 120.376 120.200 -0.088 0.000 2.106 232 E HA -0.185 4.166 4.350 0.000 0.000 0.192 232 E C 1.919 178.545 176.600 0.044 0.000 0.984 232 E CA 1.728 58.078 56.400 -0.085 0.000 0.806 232 E CB -0.163 29.388 29.700 -0.248 0.000 0.750 232 E HN 0.458 nan 8.360 nan 0.000 0.458 233 K N 0.068 120.523 120.400 0.091 0.000 2.026 233 K HA -0.039 4.281 4.320 0.000 0.000 0.208 233 K C 2.239 178.882 176.600 0.071 0.000 1.048 233 K CA 1.729 58.076 56.287 0.099 0.000 0.929 233 K CB -0.983 31.585 32.500 0.113 0.000 0.713 233 K HN 0.093 nan 8.250 nan 0.000 0.439 234 S N -0.402 115.352 115.700 0.090 0.000 2.359 234 S HA -0.131 4.340 4.470 0.000 0.000 0.224 234 S C 1.980 176.597 174.600 0.029 0.000 1.035 234 S CA 1.471 59.717 58.200 0.077 0.000 1.018 234 S CB -0.657 62.638 63.200 0.159 0.000 0.876 234 S HN 0.473 nan 8.310 nan 0.000 0.448 235 A N 0.904 123.747 122.820 0.039 0.000 1.908 235 A HA -0.189 4.131 4.320 0.000 0.000 0.218 235 A C 2.182 179.759 177.584 -0.011 0.000 1.181 235 A CA 1.927 53.971 52.037 0.012 0.000 0.627 235 A CB -0.988 18.034 19.000 0.037 0.000 0.818 235 A HN 0.756 nan 8.150 nan 0.000 0.445 236 Q N -0.221 119.587 119.800 0.013 0.000 2.050 236 Q HA -0.144 4.197 4.340 0.000 0.000 0.202 236 Q C 1.991 177.975 176.000 -0.028 0.000 0.980 236 Q CA 2.077 57.888 55.803 0.013 0.000 0.840 236 Q CB -0.248 28.519 28.738 0.048 0.000 0.898 236 Q HN 0.413 nan 8.270 nan 0.000 0.424 237 V N 1.256 121.148 119.914 -0.037 0.000 2.287 237 V HA -0.309 3.811 4.120 0.000 0.000 0.248 237 V C 2.417 178.410 176.094 -0.168 0.000 1.053 237 V CA 1.775 64.032 62.300 -0.072 0.000 1.027 237 V CB -0.601 31.193 31.823 -0.048 0.000 0.646 237 V HN 0.403 nan 8.190 nan 0.000 0.447 238 L N -0.504 120.574 121.223 -0.242 0.000 2.042 238 L HA -0.171 4.169 4.340 0.000 0.000 0.210 238 L C 2.494 178.989 176.870 -0.625 0.000 1.076 238 L CA 1.228 55.725 54.840 -0.571 0.000 0.749 238 L CB -0.744 40.994 42.059 -0.534 0.000 0.893 238 L HN 0.199 nan 8.230 nan 0.000 0.432 239 V N -0.019 119.749 119.914 -0.243 0.000 2.332 239 V HA -0.311 3.809 4.120 0.000 0.000 0.248 239 V C 2.505 178.561 176.094 -0.064 0.000 1.055 239 V CA 1.821 64.078 62.300 -0.072 0.000 1.038 239 V CB -0.548 31.282 31.823 0.012 0.000 0.651 239 V HN 0.431 nan 8.190 nan 0.000 0.450 240 K N -0.363 119.987 120.400 -0.084 0.000 2.026 240 K HA -0.145 4.176 4.320 0.000 0.000 0.208 240 K C 2.072 178.636 176.600 -0.060 0.000 1.048 240 K CA 1.537 57.794 56.287 -0.050 0.000 0.929 240 K CB -0.474 32.000 32.500 -0.044 0.000 0.713 240 K HN 0.324 nan 8.250 nan 0.000 0.439 241 V N 0.815 120.645 119.914 -0.140 0.000 2.295 241 V HA -0.271 3.850 4.120 0.000 0.000 0.246 241 V C 1.994 178.091 176.094 0.005 0.000 1.049 241 V CA 1.707 63.942 62.300 -0.109 0.000 1.024 241 V CB -0.651 31.055 31.823 -0.195 0.000 0.648 241 V HN 0.323 nan 8.190 nan 0.000 0.447 242 Y N 0.124 120.419 120.300 -0.007 0.000 2.224 242 Y HA -0.200 4.350 4.550 0.000 0.000 0.289 242 Y C 2.811 178.709 175.900 -0.004 0.000 1.146 242 Y CA 0.911 59.006 58.100 -0.009 0.000 1.182 242 Y CB -0.277 38.174 38.460 -0.015 0.000 0.983 242 Y HN 0.209 nan 8.280 nan 0.000 0.524 243 S N 0.039 115.821 115.700 0.137 0.000 2.447 243 S HA -0.124 4.346 4.470 0.000 0.000 0.233 243 S C 1.553 176.185 174.600 0.053 0.000 1.006 243 S CA 0.997 59.243 58.200 0.077 0.000 0.957 243 S CB -0.222 63.007 63.200 0.049 0.000 0.773 243 S HN 0.427 nan 8.310 nan 0.000 0.507 244 M N 0.382 120.012 119.600 0.048 0.000 2.563 244 M HA 0.199 4.680 4.480 0.000 0.000 0.231 244 M C 1.395 177.720 176.300 0.042 0.000 1.136 244 M CA 0.343 55.664 55.300 0.034 0.000 1.026 244 M CB 0.328 32.940 32.600 0.020 0.000 1.597 244 M HN 0.466 nan 8.290 nan 0.000 0.495 245 G N 0.298 109.134 108.800 0.061 0.000 2.179 245 G HA2 -0.035 3.925 3.960 0.000 0.000 0.220 245 G HA3 -0.035 3.925 3.960 0.000 0.000 0.220 245 G C 0.370 175.313 174.900 0.071 0.000 0.990 245 G CA -0.264 44.868 45.100 0.054 0.000 0.646 245 G HN 0.910 nan 8.290 nan 0.000 0.517 246 G N -0.984 107.885 108.800 0.115 0.000 2.603 246 G HA2 0.237 4.197 3.960 0.000 0.000 0.686 246 G HA3 0.237 4.197 3.960 0.000 0.000 0.686 246 G C -0.079 174.881 174.900 0.100 0.000 1.286 246 G CA -0.112 45.081 45.100 0.155 0.000 0.871 246 G HN 1.043 nan 8.290 nan 0.000 0.568 247 M N 0.973 120.639 119.600 0.110 0.000 2.219 247 M HA 0.241 4.722 4.480 0.000 0.000 0.353 247 M C 1.404 177.731 176.300 0.045 0.000 1.304 247 M CA -0.111 55.228 55.300 0.065 0.000 1.115 247 M CB 0.913 33.556 32.600 0.071 0.000 1.664 247 M HN 0.491 nan 8.290 nan 0.000 0.459 248 K N 1.658 122.077 120.400 0.032 0.000 2.334 248 K HA 0.091 4.412 4.320 0.000 0.000 0.195 248 K C 0.383 176.996 176.600 0.022 0.000 1.045 248 K CA 0.678 56.979 56.287 0.025 0.000 1.004 248 K CB 0.401 32.913 32.500 0.020 0.000 0.837 248 K HN 0.717 nan 8.250 nan 0.000 0.510 249 Q N -0.681 119.132 119.800 0.022 0.000 2.511 249 Q HA 0.486 4.826 4.340 0.000 0.000 0.289 249 Q C -0.836 175.178 176.000 0.023 0.000 1.021 249 Q CA -0.618 55.198 55.803 0.021 0.000 0.785 249 Q CB 2.221 30.969 28.738 0.017 0.000 1.472 249 Q HN -0.106 nan 8.270 nan 0.000 0.411 250 T N -0.649 113.920 114.554 0.025 0.000 2.693 250 T HA 0.509 4.859 4.350 0.000 0.000 0.304 250 T C -1.084 173.633 174.700 0.028 0.000 1.471 250 T CA -0.724 61.393 62.100 0.028 0.000 0.993 250 T CB 1.042 69.934 68.868 0.039 0.000 1.554 250 T HN 0.544 nan 8.240 nan 0.000 0.496 251 I N 3.471 124.060 120.570 0.032 0.000 2.533 251 I HA 0.246 4.416 4.170 0.000 0.000 0.284 251 I C 1.229 177.370 176.117 0.041 0.000 1.109 251 I CA -0.272 61.046 61.300 0.031 0.000 1.412 251 I CB 0.911 38.928 38.000 0.029 0.000 1.396 251 I HN 0.660 nan 8.210 nan 0.000 0.543 252 S N 6.227 121.947 115.700 0.033 0.000 2.645 252 S HA 0.242 4.712 4.470 0.000 0.000 0.266 252 S C 1.164 175.791 174.600 0.045 0.000 1.258 252 S CA -0.642 57.581 58.200 0.038 0.000 0.990 252 S CB 1.537 64.754 63.200 0.028 0.000 0.967 252 S HN 0.766 nan 8.310 nan 0.000 0.556 253 R N 0.819 121.350 120.500 0.051 0.000 2.096 253 R HA -0.199 4.141 4.340 0.000 0.000 0.240 253 R C 2.325 178.648 176.300 0.038 0.000 1.139 253 R CA 2.073 58.208 56.100 0.058 0.000 0.952 253 R CB -0.645 29.691 30.300 0.058 0.000 0.854 253 R HN 0.955 nan 8.270 nan 0.000 0.436 254 E N 0.397 120.614 120.200 0.028 0.000 2.085 254 E HA -0.252 4.099 4.350 0.000 0.000 0.194 254 E C 1.525 178.132 176.600 0.011 0.000 0.994 254 E CA 1.708 58.118 56.400 0.018 0.000 0.801 254 E CB -0.061 29.648 29.700 0.016 0.000 0.743 254 E HN 0.562 nan 8.360 nan 0.000 0.453 255 E N 0.600 120.807 120.200 0.011 0.000 2.051 255 E HA -0.157 4.193 4.350 0.000 0.000 0.192 255 E C 2.368 178.961 176.600 -0.012 0.000 0.991 255 E CA 1.244 57.647 56.400 0.004 0.000 0.799 255 E CB -0.101 29.603 29.700 0.007 0.000 0.748 255 E HN 0.327 nan 8.360 nan 0.000 0.449 256 L N 0.705 121.919 121.223 -0.015 0.000 2.046 256 L HA -0.199 4.141 4.340 0.000 0.000 0.208 256 L C 2.445 179.268 176.870 -0.077 0.000 1.077 256 L CA 0.937 55.739 54.840 -0.064 0.000 0.747 256 L CB -0.363 41.678 42.059 -0.030 0.000 0.896 256 L HN 0.169 nan 8.230 nan 0.000 0.432 257 I N -0.137 120.416 120.570 -0.029 0.000 2.163 257 I HA -0.316 3.854 4.170 0.000 0.000 0.243 257 I C 2.812 178.916 176.117 -0.023 0.000 1.085 257 I CA 1.280 62.565 61.300 -0.024 0.000 1.347 257 I CB -0.479 37.522 38.000 0.001 0.000 1.044 257 I HN 0.216 nan 8.210 nan 0.000 0.408 258 A N 0.609 123.422 122.820 -0.011 0.000 1.908 258 A HA -0.233 4.087 4.320 0.000 0.000 0.218 258 A C 2.263 179.855 177.584 0.014 0.000 1.181 258 A CA 1.655 53.691 52.037 -0.002 0.000 0.627 258 A CB -0.844 18.157 19.000 0.002 0.000 0.818 258 A HN 0.396 nan 8.150 nan 0.000 0.445 259 L N 0.085 121.315 121.223 0.012 0.000 2.012 259 L HA -0.063 4.278 4.340 0.000 0.000 0.210 259 L C 2.431 179.353 176.870 0.088 0.000 1.073 259 L CA 2.492 57.370 54.840 0.064 0.000 0.748 259 L CB -1.051 40.985 42.059 -0.039 0.000 0.891 259 L HN 0.302 nan 8.230 nan 0.000 0.431 260 G N -0.969 107.811 108.800 -0.033 0.000 2.418 260 G HA2 -0.342 3.619 3.960 0.000 0.000 0.217 260 G HA3 -0.342 3.619 3.960 0.000 0.000 0.217 260 G C 1.709 176.617 174.900 0.014 0.000 1.158 260 G CA 0.900 45.976 45.100 -0.040 0.000 0.771 260 G HN 0.463 nan 8.290 nan 0.000 0.545 261 K N 0.272 120.672 120.400 0.000 0.000 2.057 261 K HA -0.124 4.196 4.320 0.000 0.000 0.207 261 K C 2.533 179.117 176.600 -0.026 0.000 1.049 261 K CA 1.398 57.679 56.287 -0.009 0.000 0.931 261 K CB -0.124 32.366 32.500 -0.016 0.000 0.714 261 K HN 0.182 nan 8.250 nan 0.000 0.440 262 R N -0.028 120.454 120.500 -0.030 0.000 2.081 262 R HA -0.086 4.254 4.340 0.000 0.000 0.235 262 R C 1.407 177.522 176.300 -0.309 0.000 1.131 262 R CA 1.723 57.721 56.100 -0.170 0.000 0.960 262 R CB -0.450 29.735 30.300 -0.192 0.000 0.856 262 R HN 0.237 nan 8.270 nan 0.000 0.436 263 F N -0.321 119.594 119.950 -0.059 0.000 2.765 263 F HA 0.316 4.844 4.527 0.001 0.000 0.302 263 F C 1.385 177.156 175.800 -0.048 0.000 1.111 263 F CA 0.598 58.565 58.000 -0.055 0.000 1.359 263 F CB 0.551 39.507 39.000 -0.073 0.000 1.097 263 F HN 0.319 nan 8.300 nan 0.000 0.577 264 G N 1.367 110.197 108.800 0.050 0.000 2.221 264 G HA2 -0.207 3.753 3.960 0.000 0.000 0.265 264 G HA3 -0.207 3.753 3.960 0.000 0.000 0.265 264 G C 0.001 174.922 174.900 0.035 0.000 1.041 264 G CA 0.264 45.379 45.100 0.025 0.000 0.807 264 G HN 0.468 nan 8.290 nan 0.000 0.502 265 V N -3.644 116.290 119.914 0.033 0.000 2.994 265 V HA 0.945 5.065 4.120 0.000 0.000 0.318 265 V C 0.299 176.389 176.094 -0.007 0.000 1.085 265 V CA -0.393 61.913 62.300 0.010 0.000 0.998 265 V CB 2.188 34.000 31.823 -0.017 0.000 1.063 265 V HN 0.354 nan 8.190 nan 0.000 0.447 266 T N 3.742 118.300 114.554 0.005 0.000 3.042 266 T HA 0.490 4.840 4.350 0.000 0.000 0.356 266 T C -2.568 172.154 174.700 0.037 0.000 1.233 266 T CA -0.652 61.459 62.100 0.018 0.000 1.038 266 T CB 0.575 69.462 68.868 0.032 0.000 1.089 266 T HN 0.719 nan 8.240 nan 0.000 0.531 267 P HA 0.181 nan 4.420 nan 0.000 0.271 267 P C -0.004 177.445 177.300 0.249 0.000 1.218 267 P CA -0.924 62.206 63.100 0.049 0.000 0.780 267 P CB 0.479 32.056 31.700 -0.205 0.000 0.901 268 L N 2.550 124.038 121.223 0.443 0.000 2.737 268 L HA -0.036 4.304 4.340 0.000 0.000 0.275 268 L C 1.346 178.392 176.870 0.295 0.000 1.179 268 L CA 0.579 55.625 54.840 0.342 0.000 0.970 268 L CB -0.605 41.654 42.059 0.333 0.000 1.268 268 L HN 0.546 nan 8.230 nan 0.000 0.485 269 A N 3.115 126.042 122.820 0.178 0.000 1.969 269 A HA -0.137 4.183 4.320 0.000 0.000 0.218 269 A C 2.159 179.820 177.584 0.128 0.000 1.169 269 A CA 1.590 53.713 52.037 0.144 0.000 0.635 269 A CB -0.702 18.354 19.000 0.093 0.000 0.810 269 A HN 0.954 nan 8.150 nan 0.000 0.445 270 S N 0.296 116.057 115.700 0.101 0.000 2.382 270 S HA 0.024 4.495 4.470 0.000 0.000 0.228 270 S C 2.077 176.713 174.600 0.060 0.000 1.027 270 S CA 1.254 59.495 58.200 0.067 0.000 0.991 270 S CB -0.649 62.579 63.200 0.046 0.000 0.823 270 S HN 0.836 nan 8.310 nan 0.000 0.469 271 A N 1.544 124.393 122.820 0.049 0.000 1.929 271 A HA 0.196 4.516 4.320 0.000 0.000 0.216 271 A C 2.193 179.881 177.584 0.173 0.000 1.176 271 A CA 1.288 53.306 52.037 -0.031 0.000 0.628 271 A CB -0.777 17.980 19.000 -0.405 0.000 0.816 271 A HN 0.478 nan 8.150 nan 0.000 0.444 272 L N -0.408 121.022 121.223 0.345 0.000 2.141 272 L HA 0.039 4.379 4.340 0.000 0.000 0.209 272 L C 2.483 179.463 176.870 0.183 0.000 1.094 272 L CA 1.871 56.923 54.840 0.353 0.000 0.763 272 L CB -0.480 41.747 42.059 0.281 0.000 0.908 272 L HN 0.315 nan 8.230 nan 0.000 0.437 273 A N -1.087 121.812 122.820 0.131 0.000 2.167 273 A HA 0.134 4.455 4.320 0.000 0.000 0.214 273 A C 1.273 178.899 177.584 0.070 0.000 1.151 273 A CA 0.113 52.201 52.037 0.085 0.000 0.735 273 A CB -0.596 18.444 19.000 0.068 0.000 0.802 273 A HN 0.380 nan 8.150 nan 0.000 0.467 274 L N 0.000 121.267 121.223 0.073 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.872 54.840 0.054 0.000 0.813 274 L CB 0.000 42.084 42.059 0.042 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502