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 2fn9_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKMAIVISTL NNPWFVVLAE TAKQRAEQLG YEATIFDSQN DTAKESAHFD DATA SEQUENCE AIIAAGYDAI IFNPTDADGS IANVKRAKEA GIPVFCVDRG INARGLAVAQ DATA SEQUENCE IYSDNYYGGV LAGEYFVKFL KEKYPDAKEI PYAELLGILS AQPTWDRSNG DATA SEQUENCE FHSVVDQYPE FKMVAQQSAE FDRDTAYKVT EQILQAHPEI KAIWCGNDAM DATA SEQUENCE ALGAMKACEA AGRTDIYIFG FDGAEDVINA IKEGKQIVAT IMQFPKLMAR DATA SEQUENCE LAVEWADQYL RGERSFPEIV PVTVELVTRE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 175.056 174.900 0.260 0.000 0.946 2 G CA 0.000 45.195 45.100 0.158 0.000 0.502 3 K N -1.034 119.499 120.400 0.222 0.000 2.422 3 K HA 0.813 5.132 4.320 -0.002 0.000 0.251 3 K C -0.921 175.855 176.600 0.294 0.000 0.933 3 K CA -1.014 55.386 56.287 0.188 0.000 0.798 3 K CB 2.480 34.923 32.500 -0.094 0.000 1.238 3 K HN 0.474 nan 8.250 nan 0.000 0.428 4 M N 1.810 121.604 119.600 0.323 0.000 2.465 4 M HA 0.460 4.939 4.480 -0.002 0.000 0.316 4 M C -0.959 175.479 176.300 0.230 0.000 1.121 4 M CA -0.928 54.507 55.300 0.225 0.000 0.934 4 M CB 2.396 34.984 32.600 -0.021 0.000 1.692 4 M HN 0.902 nan 8.290 nan 0.000 0.444 5 A N 4.021 126.801 122.820 -0.066 0.000 2.260 5 A HA 0.681 5.000 4.320 -0.002 0.000 0.314 5 A C -0.574 176.947 177.584 -0.105 0.000 1.257 5 A CA -0.640 51.214 52.037 -0.305 0.000 0.871 5 A CB 0.319 18.750 19.000 -0.948 0.000 1.166 5 A HN 0.697 nan 8.150 nan 0.000 0.522 6 I N 4.368 124.965 120.570 0.045 0.000 2.307 6 I HA 0.207 4.376 4.170 -0.002 0.000 0.287 6 I C -0.301 175.882 176.117 0.110 0.000 1.054 6 I CA -0.420 60.914 61.300 0.056 0.000 1.218 6 I CB 0.565 38.589 38.000 0.039 0.000 1.398 6 I HN 0.238 nan 8.210 nan 0.000 0.475 7 V N 7.703 127.681 119.914 0.106 0.000 2.333 7 V HA 0.379 4.498 4.120 -0.002 0.000 0.274 7 V C 0.032 176.273 176.094 0.245 0.000 1.028 7 V CA -0.562 61.836 62.300 0.164 0.000 0.851 7 V CB 1.939 33.834 31.823 0.120 0.000 1.000 7 V HN 0.491 nan 8.190 nan 0.000 0.456 8 I N 4.222 124.889 120.570 0.162 0.000 2.493 8 I HA 0.375 4.544 4.170 -0.002 0.000 0.298 8 I C 1.488 177.626 176.117 0.035 0.000 0.998 8 I CA 0.398 61.763 61.300 0.107 0.000 1.137 8 I CB 2.504 40.563 38.000 0.098 0.000 1.310 8 I HN 0.648 nan 8.210 nan 0.000 0.445 9 S N 3.222 118.847 115.700 -0.125 0.000 2.402 9 S HA -0.005 4.464 4.470 -0.002 0.000 0.229 9 S C 0.856 175.328 174.600 -0.214 0.000 1.021 9 S CA 1.063 59.134 58.200 -0.215 0.000 0.974 9 S CB -0.346 62.597 63.200 -0.428 0.000 0.800 9 S HN 0.808 nan 8.310 nan 0.000 0.484 10 T N -1.068 113.327 114.554 -0.266 0.000 2.830 10 T HA 0.530 4.880 4.350 -0.002 0.000 0.322 10 T C -0.761 173.936 174.700 -0.004 0.000 1.501 10 T CA -0.742 61.282 62.100 -0.126 0.000 1.036 10 T CB 1.000 69.770 68.868 -0.163 0.000 1.379 10 T HN 0.120 nan 8.240 nan 0.000 0.493 11 L N 2.302 123.554 121.223 0.047 0.000 2.766 11 L HA 0.394 4.733 4.340 -0.002 0.000 0.242 11 L C 1.054 177.981 176.870 0.096 0.000 1.136 11 L CA -0.130 54.763 54.840 0.088 0.000 0.933 11 L CB 0.188 42.281 42.059 0.056 0.000 1.241 11 L HN 0.470 nan 8.230 nan 0.000 0.522 12 N N 1.748 120.499 118.700 0.086 0.000 2.389 12 N HA 0.066 4.805 4.740 -0.002 0.000 0.237 12 N C -0.466 175.117 175.510 0.121 0.000 1.148 12 N CA 0.229 53.328 53.050 0.082 0.000 0.854 12 N CB -0.100 38.419 38.487 0.052 0.000 1.115 12 N HN 0.172 nan 8.380 nan 0.000 0.492 13 N N -0.121 118.692 118.700 0.189 0.000 2.503 13 N HA 0.245 4.984 4.740 -0.002 0.000 0.287 13 N C -2.385 173.259 175.510 0.224 0.000 1.096 13 N CA -1.400 51.791 53.050 0.235 0.000 0.936 13 N CB 2.048 40.778 38.487 0.405 0.000 1.570 13 N HN -0.212 nan 8.380 nan 0.000 0.504 14 P HA -0.101 nan 4.420 nan 0.000 0.217 14 P C 1.504 178.855 177.300 0.084 0.000 1.148 14 P CA 0.864 64.021 63.100 0.095 0.000 0.828 14 P CB 0.043 31.782 31.700 0.066 0.000 0.783 15 W N -0.006 121.219 121.300 -0.126 0.000 2.318 15 W HA -0.220 4.439 4.660 -0.001 0.000 0.313 15 W C 1.317 177.637 176.519 -0.332 0.000 1.221 15 W CA 1.362 58.526 57.345 -0.301 0.000 1.266 15 W CB -0.928 28.218 29.460 -0.523 0.000 1.150 15 W HN -0.078 nan 8.180 nan 0.000 0.496 16 F N 0.206 120.243 119.950 0.144 0.000 2.367 16 F HA -0.110 4.416 4.527 -0.002 0.000 0.298 16 F C 2.383 178.165 175.800 -0.031 0.000 1.094 16 F CA 1.084 59.107 58.000 0.038 0.000 1.409 16 F CB -1.292 37.781 39.000 0.122 0.000 1.064 16 F HN -0.353 nan 8.300 nan 0.000 0.528 17 V N -0.600 119.394 119.914 0.133 0.000 2.295 17 V HA -0.263 3.857 4.120 -0.002 0.000 0.246 17 V C 2.317 178.397 176.094 -0.024 0.000 1.049 17 V CA 1.589 63.921 62.300 0.053 0.000 1.024 17 V CB -0.780 31.070 31.823 0.045 0.000 0.648 17 V HN 0.158 nan 8.190 nan 0.000 0.447 18 V N -0.366 119.492 119.914 -0.093 0.000 2.343 18 V HA -0.256 3.864 4.120 -0.002 0.000 0.247 18 V C 2.323 178.303 176.094 -0.190 0.000 1.051 18 V CA 1.931 64.138 62.300 -0.155 0.000 1.036 18 V CB -0.509 31.180 31.823 -0.224 0.000 0.654 18 V HN 0.431 nan 8.190 nan 0.000 0.451 19 L N -0.057 121.008 121.223 -0.264 0.000 1.989 19 L HA -0.222 4.118 4.340 -0.002 0.000 0.211 19 L C 2.727 179.551 176.870 -0.078 0.000 1.071 19 L CA 1.881 56.595 54.840 -0.210 0.000 0.749 19 L CB -0.787 41.149 42.059 -0.206 0.000 0.890 19 L HN 0.383 nan 8.230 nan 0.000 0.431 20 A N -0.475 122.334 122.820 -0.018 0.000 1.873 20 A HA -0.229 4.090 4.320 -0.002 0.000 0.215 20 A C 2.145 179.720 177.584 -0.016 0.000 1.186 20 A CA 1.770 53.811 52.037 0.008 0.000 0.616 20 A CB -0.447 18.575 19.000 0.035 0.000 0.823 20 A HN 0.349 nan 8.150 nan 0.000 0.442 21 E N -0.776 119.407 120.200 -0.027 0.000 2.150 21 E HA -0.072 4.277 4.350 -0.002 0.000 0.193 21 E C 2.091 178.671 176.600 -0.035 0.000 0.985 21 E CA 1.549 57.932 56.400 -0.029 0.000 0.814 21 E CB -0.223 29.459 29.700 -0.029 0.000 0.752 21 E HN 0.588 nan 8.360 nan 0.000 0.466 22 T N 0.017 114.539 114.554 -0.053 0.000 2.708 22 T HA -0.151 4.199 4.350 -0.002 0.000 0.266 22 T C 1.869 176.543 174.700 -0.043 0.000 1.037 22 T CA 1.265 63.332 62.100 -0.055 0.000 1.146 22 T CB -0.352 68.465 68.868 -0.085 0.000 0.865 22 T HN 0.281 nan 8.240 nan 0.000 0.435 23 A N 1.666 124.461 122.820 -0.043 0.000 1.877 23 A HA -0.118 4.202 4.320 -0.002 0.000 0.216 23 A C 2.224 179.797 177.584 -0.019 0.000 1.186 23 A CA 2.000 54.017 52.037 -0.034 0.000 0.620 23 A CB -0.570 18.415 19.000 -0.025 0.000 0.822 23 A HN 0.491 nan 8.150 nan 0.000 0.443 24 K N -0.464 119.930 120.400 -0.011 0.000 2.032 24 K HA -0.257 4.062 4.320 -0.002 0.000 0.209 24 K C 2.337 178.943 176.600 0.010 0.000 1.048 24 K CA 1.842 58.130 56.287 0.003 0.000 0.927 24 K CB -0.240 32.257 32.500 -0.005 0.000 0.712 24 K HN 0.638 nan 8.250 nan 0.000 0.441 25 Q N 0.235 120.035 119.800 0.000 0.000 2.084 25 Q HA -0.232 4.107 4.340 -0.002 0.000 0.202 25 Q C 2.164 178.172 176.000 0.015 0.000 0.978 25 Q CA 1.542 57.348 55.803 0.005 0.000 0.844 25 Q CB -0.060 28.675 28.738 -0.006 0.000 0.898 25 Q HN 0.117 nan 8.270 nan 0.000 0.426 26 R N 0.411 120.913 120.500 0.005 0.000 2.081 26 R HA -0.057 4.282 4.340 -0.002 0.000 0.235 26 R C 2.020 178.345 176.300 0.041 0.000 1.131 26 R CA 1.674 57.782 56.100 0.012 0.000 0.960 26 R CB -0.889 29.404 30.300 -0.012 0.000 0.856 26 R HN 0.384 nan 8.270 nan 0.000 0.436 27 A N 0.549 123.390 122.820 0.035 0.000 1.908 27 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 27 A C 1.990 179.679 177.584 0.176 0.000 1.181 27 A CA 1.867 53.954 52.037 0.083 0.000 0.627 27 A CB -0.534 18.488 19.000 0.036 0.000 0.818 27 A HN 0.543 nan 8.150 nan 0.000 0.445 28 E N -0.433 119.831 120.200 0.108 0.000 2.077 28 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 28 E C 2.271 178.916 176.600 0.075 0.000 0.989 28 E CA 1.345 57.799 56.400 0.091 0.000 0.800 28 E CB -0.214 29.517 29.700 0.053 0.000 0.746 28 E HN 0.742 nan 8.360 nan 0.000 0.452 29 Q N 0.277 120.116 119.800 0.064 0.000 2.124 29 Q HA -0.100 4.239 4.340 -0.002 0.000 0.202 29 Q C 1.853 177.892 176.000 0.066 0.000 0.977 29 Q CA 0.867 56.699 55.803 0.050 0.000 0.850 29 Q CB -0.013 28.748 28.738 0.038 0.000 0.901 29 Q HN 0.318 nan 8.270 nan 0.000 0.429 30 L N -0.566 120.728 121.223 0.119 0.000 2.627 30 L HA 0.140 4.479 4.340 -0.002 0.000 0.233 30 L C 0.906 177.838 176.870 0.104 0.000 1.144 30 L CA 0.353 55.290 54.840 0.162 0.000 0.892 30 L CB -0.105 42.113 42.059 0.265 0.000 1.039 30 L HN 0.430 nan 8.230 nan 0.000 0.442 31 G N -1.207 107.614 108.800 0.035 0.000 2.141 31 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.231 31 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.231 31 G C -0.120 174.637 174.900 -0.239 0.000 0.984 31 G CA -0.398 44.629 45.100 -0.121 0.000 0.660 31 G HN 0.290 nan 8.290 nan 0.000 0.525 32 Y N 0.621 120.934 120.300 0.021 0.000 2.453 32 Y HA 0.605 5.154 4.550 -0.001 0.000 0.326 32 Y C 0.951 176.867 175.900 0.027 0.000 1.186 32 Y CA -0.904 57.213 58.100 0.027 0.000 1.200 32 Y CB 0.870 39.355 38.460 0.040 0.000 1.247 32 Y HN 0.140 nan 8.280 nan 0.000 0.482 33 E N 0.966 121.280 120.200 0.190 0.000 2.313 33 E HA 0.644 4.993 4.350 -0.002 0.000 0.272 33 E C -0.998 175.711 176.600 0.182 0.000 1.038 33 E CA -0.596 55.885 56.400 0.135 0.000 0.863 33 E CB 1.336 31.084 29.700 0.079 0.000 1.060 33 E HN 0.635 nan 8.360 nan 0.000 0.402 34 A N 1.836 124.742 122.820 0.143 0.000 2.549 34 A HA 0.603 4.923 4.320 -0.002 0.000 0.297 34 A C -0.867 176.778 177.584 0.102 0.000 1.061 34 A CA -0.627 51.503 52.037 0.155 0.000 0.690 34 A CB 2.106 21.165 19.000 0.098 0.000 1.287 34 A HN 0.452 nan 8.150 nan 0.000 0.402 35 T N 1.875 116.492 114.554 0.104 0.000 2.886 35 T HA 0.535 4.884 4.350 -0.002 0.000 0.292 35 T C -0.455 174.128 174.700 -0.196 0.000 1.012 35 T CA -0.133 61.913 62.100 -0.091 0.000 0.982 35 T CB 0.913 69.699 68.868 -0.137 0.000 1.018 35 T HN 0.475 nan 8.240 nan 0.000 0.451 36 I N 3.132 123.536 120.570 -0.278 0.000 2.365 36 I HA 0.389 4.559 4.170 -0.002 0.000 0.291 36 I C -0.833 175.004 176.117 -0.466 0.000 1.004 36 I CA -0.412 60.760 61.300 -0.215 0.000 1.311 36 I CB 0.577 38.507 38.000 -0.117 0.000 1.401 36 I HN 0.524 nan 8.210 nan 0.000 0.491 37 F N 4.019 123.818 119.950 -0.251 0.000 2.427 37 F HA 0.261 4.788 4.527 -0.002 0.000 0.348 37 F C 0.099 175.705 175.800 -0.323 0.000 1.125 37 F CA -0.832 56.874 58.000 -0.491 0.000 0.989 37 F CB 1.183 39.711 39.000 -0.787 0.000 1.165 37 F HN 0.350 nan 8.300 nan 0.000 0.442 38 D N 1.684 122.054 120.400 -0.051 0.000 2.317 38 D HA 0.195 4.834 4.640 -0.002 0.000 0.234 38 D C 0.482 176.943 176.300 0.269 0.000 1.112 38 D CA 0.007 54.064 54.000 0.094 0.000 0.840 38 D CB 1.524 42.365 40.800 0.069 0.000 1.078 38 D HN 0.380 nan 8.370 nan 0.000 0.486 39 S N 2.521 118.360 115.700 0.232 0.000 2.522 39 S HA -0.081 4.388 4.470 -0.002 0.000 0.227 39 S C 0.531 175.201 174.600 0.118 0.000 0.986 39 S CA 0.052 58.399 58.200 0.245 0.000 0.929 39 S CB -0.229 63.100 63.200 0.215 0.000 0.769 39 S HN 0.684 nan 8.310 nan 0.000 0.529 40 Q N 1.182 121.027 119.800 0.075 0.000 2.453 40 Q HA -0.208 4.132 4.340 -0.002 0.000 0.294 40 Q C -0.450 175.554 176.000 0.007 0.000 1.295 40 Q CA 0.327 56.151 55.803 0.036 0.000 0.853 40 Q CB -1.858 26.910 28.738 0.050 0.000 1.193 40 Q HN 0.396 nan 8.270 nan 0.000 0.461 41 N N -0.468 118.220 118.700 -0.021 0.000 2.714 41 N HA -0.178 4.561 4.740 -0.002 0.000 0.250 41 N C -0.929 174.573 175.510 -0.013 0.000 1.117 41 N CA 1.757 54.784 53.050 -0.038 0.000 0.719 41 N CB -0.478 37.984 38.487 -0.042 0.000 1.081 41 N HN 0.607 nan 8.380 nan 0.000 0.557 42 D N -0.606 119.799 120.400 0.007 0.000 2.505 42 D HA 0.321 4.960 4.640 -0.002 0.000 0.250 42 D C 0.858 177.169 176.300 0.018 0.000 1.164 42 D CA -0.306 53.698 54.000 0.007 0.000 0.870 42 D CB 0.886 41.689 40.800 0.005 0.000 1.160 42 D HN -0.061 nan 8.370 nan 0.000 0.549 43 T N 1.929 116.489 114.554 0.010 0.000 2.881 43 T HA -0.082 4.267 4.350 -0.002 0.000 0.270 43 T C 1.796 176.495 174.700 -0.001 0.000 1.068 43 T CA 1.396 63.504 62.100 0.014 0.000 1.131 43 T CB 0.125 68.993 68.868 -0.001 0.000 0.871 43 T HN 0.531 nan 8.240 nan 0.000 0.479 44 A N 1.873 124.685 122.820 -0.012 0.000 1.902 44 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 44 A C 2.292 179.850 177.584 -0.043 0.000 1.181 44 A CA 1.365 53.387 52.037 -0.026 0.000 0.623 44 A CB -0.366 18.619 19.000 -0.025 0.000 0.818 44 A HN 0.429 nan 8.150 nan 0.000 0.443 45 K N -0.593 119.779 120.400 -0.047 0.000 2.057 45 K HA -0.160 4.159 4.320 -0.002 0.000 0.206 45 K C 2.126 178.649 176.600 -0.127 0.000 1.050 45 K CA 1.354 57.567 56.287 -0.123 0.000 0.935 45 K CB -0.145 32.310 32.500 -0.075 0.000 0.715 45 K HN 0.699 nan 8.250 nan 0.000 0.439 46 E N 0.829 121.066 120.200 0.062 0.000 2.058 46 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 46 E C 1.818 178.524 176.600 0.178 0.000 0.997 46 E CA 1.539 58.069 56.400 0.216 0.000 0.801 46 E CB 0.104 29.936 29.700 0.220 0.000 0.746 46 E HN 0.117 nan 8.360 nan 0.000 0.450 47 S N 0.327 116.048 115.700 0.034 0.000 2.382 47 S HA -0.143 4.326 4.470 -0.002 0.000 0.228 47 S C 1.994 176.614 174.600 0.034 0.000 1.027 47 S CA 0.961 59.158 58.200 -0.006 0.000 0.991 47 S CB -0.202 62.968 63.200 -0.050 0.000 0.823 47 S HN 0.485 nan 8.310 nan 0.000 0.469 48 A N 1.680 124.483 122.820 -0.027 0.000 1.930 48 A HA -0.147 4.173 4.320 -0.002 0.000 0.217 48 A C 1.856 179.424 177.584 -0.026 0.000 1.175 48 A CA 1.306 53.310 52.037 -0.055 0.000 0.627 48 A CB -0.797 18.130 19.000 -0.123 0.000 0.815 48 A HN 0.488 nan 8.150 nan 0.000 0.443 49 H N -1.430 117.663 119.070 0.037 0.000 2.353 49 H HA -0.101 4.454 4.556 -0.002 0.000 0.300 49 H C 1.926 177.113 175.328 -0.235 0.000 1.090 49 H CA 1.541 57.532 56.048 -0.095 0.000 1.327 49 H CB -0.660 29.043 29.762 -0.099 0.000 1.383 49 H HN 0.608 nan 8.280 nan 0.000 0.508 50 F N 1.437 121.301 119.950 -0.144 0.000 2.161 50 F HA -0.191 4.335 4.527 -0.002 0.000 0.300 50 F C 2.279 177.989 175.800 -0.150 0.000 1.089 50 F CA 1.113 58.982 58.000 -0.218 0.000 1.282 50 F CB 0.051 38.922 39.000 -0.216 0.000 1.010 50 F HN 0.089 nan 8.300 nan 0.000 0.485 51 D N 0.166 120.612 120.400 0.077 0.000 2.104 51 D HA -0.203 4.436 4.640 -0.002 0.000 0.194 51 D C 2.306 178.613 176.300 0.011 0.000 0.994 51 D CA 1.571 55.592 54.000 0.035 0.000 0.830 51 D CB -0.646 40.170 40.800 0.028 0.000 0.959 51 D HN 0.284 nan 8.370 nan 0.000 0.452 52 A N 0.412 123.233 122.820 0.002 0.000 1.929 52 A HA -0.072 4.247 4.320 -0.002 0.000 0.216 52 A C 2.390 179.976 177.584 0.002 0.000 1.176 52 A CA 0.662 52.717 52.037 0.030 0.000 0.628 52 A CB -0.589 18.468 19.000 0.095 0.000 0.816 52 A HN 0.170 nan 8.150 nan 0.000 0.444 53 I N -0.376 120.083 120.570 -0.185 0.000 2.252 53 I HA -0.243 3.927 4.170 -0.002 0.000 0.245 53 I C 2.263 178.370 176.117 -0.016 0.000 1.102 53 I CA 1.240 62.393 61.300 -0.245 0.000 1.385 53 I CB -0.258 37.272 38.000 -0.784 0.000 1.064 53 I HN 0.293 nan 8.210 nan 0.000 0.414 54 I N 0.624 121.156 120.570 -0.062 0.000 2.179 54 I HA -0.283 3.886 4.170 -0.002 0.000 0.242 54 I C 2.771 178.909 176.117 0.035 0.000 1.088 54 I CA 1.379 62.679 61.300 0.000 0.000 1.357 54 I CB -0.476 37.530 38.000 0.009 0.000 1.051 54 I HN 0.173 nan 8.210 nan 0.000 0.409 55 A N 0.680 123.522 122.820 0.037 0.000 1.902 55 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 55 A C 2.471 180.087 177.584 0.052 0.000 1.181 55 A CA 1.807 53.869 52.037 0.042 0.000 0.623 55 A CB -0.826 18.199 19.000 0.042 0.000 0.818 55 A HN 0.436 nan 8.150 nan 0.000 0.443 56 A N -1.568 121.305 122.820 0.089 0.000 2.121 56 A HA 0.349 4.668 4.320 -0.002 0.000 0.218 56 A C 1.848 179.433 177.584 0.002 0.000 1.154 56 A CA 1.397 53.479 52.037 0.075 0.000 0.679 56 A CB -1.092 18.021 19.000 0.187 0.000 0.795 56 A HN 2.025 nan 8.150 nan 0.000 0.458 57 G N -2.004 106.826 108.800 0.051 0.000 2.248 57 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.263 57 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.263 57 G C -0.131 174.769 174.900 0.000 0.000 1.082 57 G CA 0.059 45.172 45.100 0.021 0.000 0.863 57 G HN 0.411 nan 8.290 nan 0.000 0.495 58 Y N 0.363 120.653 120.300 -0.017 0.000 2.578 58 Y HA 0.132 4.681 4.550 -0.001 0.000 0.339 58 Y C 1.814 177.716 175.900 0.004 0.000 1.231 58 Y CA 0.677 58.771 58.100 -0.009 0.000 1.461 58 Y CB 0.560 38.985 38.460 -0.059 0.000 1.323 58 Y HN 0.253 nan 8.280 nan 0.000 0.590 59 D N 1.235 121.736 120.400 0.169 0.000 2.249 59 D HA 0.147 4.787 4.640 -0.002 0.000 0.205 59 D C 0.168 176.540 176.300 0.120 0.000 0.962 59 D CA 0.973 55.058 54.000 0.142 0.000 0.860 59 D CB 0.359 41.261 40.800 0.171 0.000 0.955 59 D HN 0.482 nan 8.370 nan 0.000 0.505 60 A N 0.144 123.025 122.820 0.101 0.000 2.612 60 A HA 0.630 4.949 4.320 -0.002 0.000 0.293 60 A C -1.525 176.064 177.584 0.007 0.000 1.075 60 A CA -0.613 51.456 52.037 0.053 0.000 0.680 60 A CB 1.317 20.332 19.000 0.026 0.000 1.279 60 A HN 0.003 nan 8.150 nan 0.000 0.411 61 I N 1.891 122.456 120.570 -0.010 0.000 2.436 61 I HA 0.371 4.540 4.170 -0.002 0.000 0.289 61 I C -0.935 175.221 176.117 0.065 0.000 1.010 61 I CA -0.602 60.640 61.300 -0.097 0.000 1.098 61 I CB 1.754 39.586 38.000 -0.281 0.000 1.266 61 I HN 0.384 nan 8.210 nan 0.000 0.434 62 I N 6.571 127.173 120.570 0.053 0.000 2.307 62 I HA 0.299 4.468 4.170 -0.002 0.000 0.289 62 I C -0.738 175.513 176.117 0.224 0.000 1.021 62 I CA -0.345 61.036 61.300 0.135 0.000 1.224 62 I CB 0.727 38.758 38.000 0.051 0.000 1.376 62 I HN 0.340 nan 8.210 nan 0.000 0.470 63 F N 7.398 127.401 119.950 0.087 0.000 2.477 63 F HA 0.385 4.911 4.527 -0.001 0.000 0.335 63 F C -0.048 175.829 175.800 0.128 0.000 1.130 63 F CA -1.318 56.750 58.000 0.114 0.000 0.948 63 F CB 1.313 40.416 39.000 0.172 0.000 1.154 63 F HN 0.486 nan 8.300 nan 0.000 0.439 64 N N 8.202 126.900 118.700 -0.004 0.000 2.707 64 N HA 0.327 5.066 4.740 -0.002 0.000 0.235 64 N C -2.929 172.286 175.510 -0.491 0.000 1.028 64 N CA -1.712 51.233 53.050 -0.176 0.000 0.906 64 N CB 1.313 39.846 38.487 0.076 0.000 1.131 64 N HN 0.178 nan 8.380 nan 0.000 0.509 65 P HA 0.023 nan 4.420 nan 0.000 0.267 65 P C 0.978 178.109 177.300 -0.281 0.000 1.200 65 P CA -0.019 62.589 63.100 -0.820 0.000 0.772 65 P CB 0.699 31.999 31.700 -0.667 0.000 0.855 66 T N -1.617 112.866 114.554 -0.117 0.000 2.904 66 T HA -0.036 4.313 4.350 -0.002 0.000 0.267 66 T C 0.229 174.886 174.700 -0.071 0.000 1.059 66 T CA 0.946 62.999 62.100 -0.078 0.000 1.137 66 T CB -0.342 68.518 68.868 -0.015 0.000 0.879 66 T HN 0.465 nan 8.240 nan 0.000 0.467 67 D N -1.149 119.212 120.400 -0.065 0.000 2.937 67 D HA 0.623 5.262 4.640 -0.002 0.000 0.215 67 D C 0.621 176.893 176.300 -0.047 0.000 1.274 67 D CA -0.076 53.896 54.000 -0.046 0.000 0.869 67 D CB 1.272 42.058 40.800 -0.024 0.000 1.675 67 D HN -0.001 nan 8.370 nan 0.000 0.538 68 A N 2.865 125.660 122.820 -0.043 0.000 2.019 68 A HA -0.081 4.238 4.320 -0.002 0.000 0.219 68 A C 1.535 179.112 177.584 -0.013 0.000 1.164 68 A CA 1.777 53.792 52.037 -0.036 0.000 0.644 68 A CB -0.216 18.764 19.000 -0.032 0.000 0.805 68 A HN 0.692 nan 8.150 nan 0.000 0.449 69 D N -1.672 118.722 120.400 -0.010 0.000 2.414 69 D HA 0.113 4.752 4.640 -0.002 0.000 0.237 69 D C 2.042 178.336 176.300 -0.010 0.000 0.975 69 D CA 0.989 54.985 54.000 -0.006 0.000 0.917 69 D CB -0.222 40.575 40.800 -0.004 0.000 1.061 69 D HN 0.246 nan 8.370 nan 0.000 0.480 70 G N -0.615 108.178 108.800 -0.013 0.000 2.470 70 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.220 70 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.220 70 G C 1.515 176.401 174.900 -0.023 0.000 1.121 70 G CA 0.854 45.943 45.100 -0.018 0.000 0.766 70 G HN 0.224 nan 8.290 nan 0.000 0.553 71 S N -0.015 115.684 115.700 -0.001 0.000 2.558 71 S HA 0.172 4.641 4.470 -0.002 0.000 0.217 71 S C 2.066 176.667 174.600 0.001 0.000 0.975 71 S CA -0.287 57.934 58.200 0.034 0.000 0.912 71 S CB 0.044 63.334 63.200 0.151 0.000 0.776 71 S HN 0.383 nan 8.310 nan 0.000 0.526 72 I N 2.014 122.578 120.570 -0.009 0.000 2.163 72 I HA -0.263 3.906 4.170 -0.002 0.000 0.243 72 I C 2.715 178.792 176.117 -0.066 0.000 1.085 72 I CA 1.335 62.626 61.300 -0.014 0.000 1.347 72 I CB -0.436 37.559 38.000 -0.008 0.000 1.044 72 I HN 0.305 nan 8.210 nan 0.000 0.408 73 A N 0.760 123.527 122.820 -0.088 0.000 1.972 73 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 73 A C 2.053 179.524 177.584 -0.187 0.000 1.169 73 A CA 1.794 53.767 52.037 -0.106 0.000 0.635 73 A CB -0.633 18.314 19.000 -0.088 0.000 0.810 73 A HN 0.433 nan 8.150 nan 0.000 0.446 74 N N 0.234 118.731 118.700 -0.338 0.000 2.120 74 N HA -0.118 4.621 4.740 -0.002 0.000 0.188 74 N C 1.719 176.878 175.510 -0.584 0.000 1.024 74 N CA 1.663 54.291 53.050 -0.703 0.000 0.852 74 N CB -0.527 37.091 38.487 -1.448 0.000 1.003 74 N HN 0.293 nan 8.380 nan 0.000 0.424 75 V N 1.531 121.228 119.914 -0.361 0.000 2.358 75 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 75 V C 2.443 178.508 176.094 -0.048 0.000 1.047 75 V CA 1.370 63.606 62.300 -0.105 0.000 1.035 75 V CB -0.458 31.379 31.823 0.023 0.000 0.658 75 V HN 0.309 nan 8.190 nan 0.000 0.452 76 K N 0.123 120.485 120.400 -0.063 0.000 2.063 76 K HA -0.193 4.126 4.320 -0.002 0.000 0.208 76 K C 2.438 179.023 176.600 -0.024 0.000 1.048 76 K CA 1.483 57.750 56.287 -0.034 0.000 0.928 76 K CB -0.116 32.363 32.500 -0.035 0.000 0.713 76 K HN 0.350 nan 8.250 nan 0.000 0.442 77 R N -0.174 120.304 120.500 -0.037 0.000 2.081 77 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 77 R C 2.383 178.700 176.300 0.029 0.000 1.131 77 R CA 1.221 57.317 56.100 -0.006 0.000 0.960 77 R CB -0.340 29.954 30.300 -0.011 0.000 0.856 77 R HN 0.247 nan 8.270 nan 0.000 0.436 78 A N 1.506 124.363 122.820 0.062 0.000 1.902 78 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 78 A C 2.094 179.691 177.584 0.021 0.000 1.181 78 A CA 1.451 53.527 52.037 0.065 0.000 0.623 78 A CB -0.364 18.704 19.000 0.114 0.000 0.818 78 A HN 0.215 nan 8.150 nan 0.000 0.443 79 K N -0.147 120.258 120.400 0.008 0.000 2.057 79 K HA -0.195 4.124 4.320 -0.002 0.000 0.207 79 K C 1.862 178.470 176.600 0.013 0.000 1.049 79 K CA 1.711 57.998 56.287 -0.001 0.000 0.931 79 K CB -0.192 32.303 32.500 -0.009 0.000 0.714 79 K HN 0.622 nan 8.250 nan 0.000 0.440 80 E N -0.293 119.914 120.200 0.012 0.000 2.160 80 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 80 E C 1.562 178.175 176.600 0.022 0.000 0.991 80 E CA 1.078 57.488 56.400 0.016 0.000 0.810 80 E CB -0.048 29.658 29.700 0.011 0.000 0.742 80 E HN 0.397 nan 8.360 nan 0.000 0.466 81 A N 0.148 122.982 122.820 0.024 0.000 2.238 81 A HA 0.281 4.600 4.320 -0.002 0.000 0.208 81 A C 1.599 179.204 177.584 0.035 0.000 1.177 81 A CA 0.669 52.722 52.037 0.028 0.000 0.804 81 A CB -0.246 18.770 19.000 0.027 0.000 0.823 81 A HN 0.304 nan 8.150 nan 0.000 0.482 82 G N -0.672 108.150 108.800 0.037 0.000 2.160 82 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.244 82 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.244 82 G C -0.063 174.872 174.900 0.058 0.000 1.022 82 G CA 0.317 45.451 45.100 0.056 0.000 0.741 82 G HN 0.512 nan 8.290 nan 0.000 0.508 83 I N 2.087 122.673 120.570 0.026 0.000 2.355 83 I HA 0.317 4.487 4.170 -0.002 0.000 0.288 83 I C -1.854 174.230 176.117 -0.055 0.000 0.999 83 I CA -2.465 58.840 61.300 0.009 0.000 1.163 83 I CB 1.966 39.966 38.000 -0.000 0.000 1.316 83 I HN -0.086 nan 8.210 nan 0.000 0.454 84 P HA 0.179 nan 4.420 nan 0.000 0.275 84 P C -0.736 176.432 177.300 -0.220 0.000 1.227 84 P CA -0.163 62.745 63.100 -0.321 0.000 0.781 84 P CB 1.690 32.970 31.700 -0.699 0.000 0.906 85 V N 4.017 123.724 119.914 -0.345 0.000 2.540 85 V HA 0.408 4.527 4.120 -0.002 0.000 0.302 85 V C -0.345 175.493 176.094 -0.427 0.000 1.035 85 V CA -0.370 61.827 62.300 -0.171 0.000 0.873 85 V CB 1.106 32.913 31.823 -0.027 0.000 0.992 85 V HN 0.356 nan 8.190 nan 0.000 0.428 86 F N 2.675 122.628 119.950 0.006 0.000 2.460 86 F HA 0.484 5.010 4.527 -0.002 0.000 0.341 86 F C 0.407 176.267 175.800 0.100 0.000 1.130 86 F CA -0.484 57.529 58.000 0.021 0.000 0.962 86 F CB 1.268 40.249 39.000 -0.031 0.000 1.171 86 F HN 0.363 nan 8.300 nan 0.000 0.436 87 C N 3.018 122.452 119.300 0.224 0.000 2.466 87 C HA 0.721 5.180 4.460 -0.002 0.000 0.379 87 C C 0.167 175.260 174.990 0.171 0.000 1.251 87 C CA -0.815 58.321 59.018 0.197 0.000 2.263 87 C CB 0.726 28.557 27.740 0.152 0.000 2.511 87 C HN 0.557 nan 8.230 nan 0.000 0.573 88 V N 2.834 122.829 119.914 0.135 0.000 2.577 88 V HA 0.397 4.516 4.120 -0.002 0.000 0.303 88 V C 0.263 176.452 176.094 0.157 0.000 1.042 88 V CA 0.164 62.542 62.300 0.130 0.000 0.872 88 V CB 1.537 33.413 31.823 0.089 0.000 0.998 88 V HN 1.071 nan 8.190 nan 0.000 0.423 89 D N 2.668 123.202 120.400 0.223 0.000 2.304 89 D HA -0.198 4.441 4.640 -0.002 0.000 0.162 89 D C 0.493 176.886 176.300 0.155 0.000 1.458 89 D CA 2.082 56.236 54.000 0.257 0.000 1.334 89 D CB -0.120 40.865 40.800 0.309 0.000 1.250 89 D HN 0.681 nan 8.370 nan 0.000 0.458 90 R N -0.768 119.775 120.500 0.073 0.000 2.771 90 R HA 0.712 5.051 4.340 -0.002 0.000 0.274 90 R C 0.257 176.505 176.300 -0.087 0.000 0.987 90 R CA -0.396 55.644 56.100 -0.100 0.000 0.908 90 R CB 2.139 32.388 30.300 -0.085 0.000 1.213 90 R HN 0.065 nan 8.270 nan 0.000 0.468 91 G N 1.044 109.741 108.800 -0.171 0.000 2.887 91 G HA2 0.700 4.659 3.960 -0.002 0.000 0.277 91 G HA3 0.700 4.659 3.960 -0.002 0.000 0.277 91 G C -0.520 174.356 174.900 -0.040 0.000 1.346 91 G CA -0.819 44.276 45.100 -0.008 0.000 1.058 91 G HN 0.565 nan 8.290 nan 0.000 0.535 92 I N -2.832 117.757 120.570 0.032 0.000 2.693 92 I HA 0.500 4.669 4.170 -0.002 0.000 0.303 92 I C -0.850 175.292 176.117 0.043 0.000 1.025 92 I CA -1.296 60.020 61.300 0.027 0.000 1.086 92 I CB 2.410 40.445 38.000 0.059 0.000 1.268 92 I HN 0.087 nan 8.210 nan 0.000 0.440 93 N N 4.262 122.979 118.700 0.028 0.000 3.303 93 N HA 0.555 5.294 4.740 -0.002 0.000 0.304 93 N C -0.725 174.805 175.510 0.033 0.000 1.302 93 N CA -0.027 53.043 53.050 0.033 0.000 1.213 93 N CB 0.583 39.083 38.487 0.022 0.000 1.481 93 N HN 0.783 nan 8.380 nan 0.000 0.546 94 A N 0.559 123.404 122.820 0.042 0.000 2.589 94 A HA 0.725 5.044 4.320 -0.002 0.000 0.296 94 A C -0.601 177.009 177.584 0.045 0.000 1.062 94 A CA -0.834 51.224 52.037 0.036 0.000 0.686 94 A CB 1.599 20.614 19.000 0.026 0.000 1.282 94 A HN 0.267 nan 8.150 nan 0.000 0.404 95 R N -0.037 120.487 120.500 0.039 0.000 2.758 95 R HA 0.743 5.082 4.340 -0.002 0.000 0.265 95 R C 1.109 177.427 176.300 0.031 0.000 1.016 95 R CA 0.385 56.509 56.100 0.041 0.000 1.040 95 R CB 1.107 31.433 30.300 0.044 0.000 1.152 95 R HN 2.122 nan 8.270 nan 0.000 0.503 96 G N -0.051 108.767 108.800 0.030 0.000 2.148 96 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.254 96 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.254 96 G C 0.242 175.148 174.900 0.010 0.000 0.981 96 G CA 0.617 45.731 45.100 0.023 0.000 0.670 96 G HN 0.405 nan 8.290 nan 0.000 0.528 97 L N -0.470 120.755 121.223 0.004 0.000 2.546 97 L HA 0.587 4.926 4.340 -0.002 0.000 0.182 97 L C 2.012 178.856 176.870 -0.043 0.000 1.167 97 L CA 0.492 55.327 54.840 -0.009 0.000 0.845 97 L CB -0.672 41.390 42.059 0.004 0.000 1.134 97 L HN 0.342 nan 8.230 nan 0.000 0.500 98 A N 0.140 122.939 122.820 -0.035 0.000 2.462 98 A HA 0.238 4.557 4.320 -0.002 0.000 0.243 98 A C 1.175 178.644 177.584 -0.192 0.000 1.076 98 A CA -0.234 51.738 52.037 -0.108 0.000 0.773 98 A CB 0.684 19.669 19.000 -0.025 0.000 1.010 98 A HN 0.099 nan 8.150 nan 0.000 0.493 99 V N 1.514 121.159 119.914 -0.449 0.000 2.343 99 V HA 0.090 4.210 4.120 -0.002 0.000 0.247 99 V C 1.313 177.262 176.094 -0.242 0.000 1.051 99 V CA 2.306 64.328 62.300 -0.464 0.000 1.036 99 V CB -1.133 30.080 31.823 -1.016 0.000 0.654 99 V HN 1.198 nan 8.190 nan 0.000 0.451 100 A N -1.018 121.654 122.820 -0.247 0.000 2.594 100 A HA 0.720 5.039 4.320 -0.002 0.000 0.295 100 A C -1.263 176.377 177.584 0.093 0.000 1.071 100 A CA -0.645 51.441 52.037 0.083 0.000 0.685 100 A CB 1.450 20.698 19.000 0.413 0.000 1.285 100 A HN 0.263 nan 8.150 nan 0.000 0.405 101 Q N 0.984 120.851 119.800 0.112 0.000 2.320 101 Q HA 0.566 4.905 4.340 -0.002 0.000 0.268 101 Q C -1.445 174.540 176.000 -0.025 0.000 1.023 101 Q CA -0.144 55.736 55.803 0.128 0.000 0.744 101 Q CB 2.191 31.068 28.738 0.231 0.000 1.246 101 Q HN 0.626 nan 8.270 nan 0.000 0.462 102 I N 4.159 124.744 120.570 0.025 0.000 2.355 102 I HA 0.453 4.622 4.170 -0.002 0.000 0.288 102 I C -0.830 175.324 176.117 0.062 0.000 0.999 102 I CA -0.752 60.491 61.300 -0.096 0.000 1.163 102 I CB 0.436 38.366 38.000 -0.117 0.000 1.316 102 I HN 0.563 nan 8.210 nan 0.000 0.454 103 Y N 1.938 122.276 120.300 0.064 0.000 2.725 103 Y HA 0.550 5.100 4.550 -0.001 0.000 0.333 103 Y C -0.412 175.567 175.900 0.132 0.000 1.242 103 Y CA -1.379 56.781 58.100 0.099 0.000 1.059 103 Y CB 0.439 38.957 38.460 0.097 0.000 1.306 103 Y HN 0.248 nan 8.280 nan 0.000 0.454 104 S N 0.952 116.898 115.700 0.409 0.000 2.579 104 S HA 0.008 4.478 4.470 -0.002 0.000 0.275 104 S C -0.393 174.438 174.600 0.385 0.000 1.345 104 S CA -0.271 58.143 58.200 0.356 0.000 1.031 104 S CB 0.163 63.592 63.200 0.382 0.000 0.892 104 S HN 0.650 nan 8.310 nan 0.000 0.529 105 D N 1.893 122.505 120.400 0.354 0.000 2.455 105 D HA 0.095 4.735 4.640 -0.002 0.000 0.234 105 D C 0.831 177.415 176.300 0.472 0.000 1.224 105 D CA -0.032 54.196 54.000 0.380 0.000 0.999 105 D CB -0.338 40.677 40.800 0.358 0.000 1.072 105 D HN 0.331 nan 8.370 nan 0.000 0.514 106 N N 2.016 120.974 118.700 0.431 0.000 2.166 106 N HA -0.222 4.517 4.740 -0.002 0.000 0.186 106 N C 1.426 177.192 175.510 0.426 0.000 1.019 106 N CA 0.745 54.022 53.050 0.378 0.000 0.856 106 N CB -0.244 38.343 38.487 0.168 0.000 0.993 106 N HN 0.537 nan 8.380 nan 0.000 0.426 107 Y N 0.583 121.066 120.300 0.305 0.000 2.163 107 Y HA -0.232 4.317 4.550 -0.001 0.000 0.288 107 Y C 2.470 178.558 175.900 0.315 0.000 1.136 107 Y CA 1.444 59.714 58.100 0.283 0.000 1.147 107 Y CB -0.619 37.984 38.460 0.240 0.000 0.987 107 Y HN 0.107 nan 8.280 nan 0.000 0.509 108 Y N -0.096 120.439 120.300 0.392 0.000 2.224 108 Y HA -0.141 4.408 4.550 -0.001 0.000 0.289 108 Y C 2.437 178.443 175.900 0.176 0.000 1.146 108 Y CA 1.261 59.515 58.100 0.258 0.000 1.182 108 Y CB -0.629 37.967 38.460 0.225 0.000 0.983 108 Y HN 0.156 nan 8.280 nan 0.000 0.524 109 G N -0.392 108.509 108.800 0.168 0.000 2.418 109 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 109 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 109 G C 1.784 176.745 174.900 0.103 0.000 1.158 109 G CA 0.752 45.862 45.100 0.016 0.000 0.771 109 G HN 0.577 nan 8.290 nan 0.000 0.545 110 G N 0.422 109.379 108.800 0.262 0.000 2.418 110 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.217 110 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.217 110 G C 1.787 176.577 174.900 -0.184 0.000 1.158 110 G CA 1.192 46.342 45.100 0.084 0.000 0.771 110 G HN 0.317 nan 8.290 nan 0.000 0.545 111 V N 1.018 120.812 119.914 -0.201 0.000 2.287 111 V HA -0.166 3.953 4.120 -0.002 0.000 0.248 111 V C 2.948 178.907 176.094 -0.224 0.000 1.053 111 V CA 1.642 63.821 62.300 -0.203 0.000 1.027 111 V CB -0.487 31.324 31.823 -0.020 0.000 0.646 111 V HN 0.356 nan 8.190 nan 0.000 0.447 112 L N -0.040 121.015 121.223 -0.280 0.000 2.042 112 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 112 L C 2.731 179.497 176.870 -0.174 0.000 1.076 112 L CA 1.683 56.362 54.840 -0.267 0.000 0.749 112 L CB -0.842 40.974 42.059 -0.404 0.000 0.893 112 L HN 0.379 nan 8.230 nan 0.000 0.432 113 A N 0.281 122.991 122.820 -0.182 0.000 1.902 113 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 113 A C 2.413 179.841 177.584 -0.261 0.000 1.181 113 A CA 1.727 53.688 52.037 -0.126 0.000 0.623 113 A CB -1.252 17.643 19.000 -0.176 0.000 0.818 113 A HN 0.444 nan 8.150 nan 0.000 0.443 114 G N -0.461 108.029 108.800 -0.517 0.000 2.418 114 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.217 114 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.217 114 G C 1.413 175.996 174.900 -0.530 0.000 1.158 114 G CA 1.014 45.566 45.100 -0.912 0.000 0.771 114 G HN 0.652 nan 8.290 nan 0.000 0.545 115 E N -0.780 119.240 120.200 -0.299 0.000 2.085 115 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 115 E C 2.135 178.673 176.600 -0.104 0.000 0.994 115 E CA 1.158 57.455 56.400 -0.172 0.000 0.801 115 E CB -0.249 29.410 29.700 -0.069 0.000 0.743 115 E HN 0.547 nan 8.360 nan 0.000 0.453 116 Y N 0.075 120.288 120.300 -0.145 0.000 2.263 116 Y HA -0.164 4.385 4.550 -0.002 0.000 0.292 116 Y C 1.912 177.805 175.900 -0.011 0.000 1.130 116 Y CA 0.969 59.049 58.100 -0.034 0.000 1.179 116 Y CB -0.294 38.187 38.460 0.036 0.000 0.998 116 Y HN 0.017 nan 8.280 nan 0.000 0.532 117 F N -0.498 119.220 119.950 -0.387 0.000 2.091 117 F HA -0.296 4.230 4.527 -0.002 0.000 0.299 117 F C 2.098 177.532 175.800 -0.610 0.000 1.103 117 F CA 2.104 59.647 58.000 -0.762 0.000 1.228 117 F CB -0.505 37.903 39.000 -0.987 0.000 0.984 117 F HN -0.110 nan 8.300 nan 0.000 0.477 118 V N 0.568 120.184 119.914 -0.496 0.000 2.323 118 V HA -0.282 3.837 4.120 -0.002 0.000 0.244 118 V C 2.426 178.328 176.094 -0.321 0.000 1.041 118 V CA 2.211 64.163 62.300 -0.581 0.000 1.025 118 V CB -0.717 30.597 31.823 -0.847 0.000 0.656 118 V HN 0.306 nan 8.190 nan 0.000 0.451 119 K N -0.445 119.777 120.400 -0.296 0.000 2.032 119 K HA -0.243 4.076 4.320 -0.002 0.000 0.209 119 K C 2.197 178.645 176.600 -0.253 0.000 1.048 119 K CA 2.122 58.276 56.287 -0.221 0.000 0.927 119 K CB -0.322 32.095 32.500 -0.138 0.000 0.712 119 K HN 0.380 nan 8.250 nan 0.000 0.441 120 F N 1.456 121.073 119.950 -0.555 0.000 2.113 120 F HA -0.118 4.408 4.527 -0.002 0.000 0.297 120 F C 1.814 177.378 175.800 -0.393 0.000 1.103 120 F CA 1.346 59.006 58.000 -0.567 0.000 1.248 120 F CB -0.051 38.484 39.000 -0.775 0.000 0.999 120 F HN -0.037 nan 8.300 nan 0.000 0.475 121 L N -0.107 121.060 121.223 -0.093 0.000 2.240 121 L HA -0.133 4.207 4.340 -0.002 0.000 0.211 121 L C 2.309 179.148 176.870 -0.052 0.000 1.106 121 L CA 0.975 55.801 54.840 -0.023 0.000 0.793 121 L CB -0.551 41.573 42.059 0.108 0.000 0.927 121 L HN 0.043 nan 8.230 nan 0.000 0.446 122 K N 0.218 120.588 120.400 -0.050 0.000 2.097 122 K HA -0.221 4.098 4.320 -0.002 0.000 0.205 122 K C 1.998 178.499 176.600 -0.164 0.000 1.050 122 K CA 1.518 57.761 56.287 -0.074 0.000 0.938 122 K CB 0.017 32.486 32.500 -0.051 0.000 0.718 122 K HN 0.237 nan 8.250 nan 0.000 0.442 123 E N 1.416 121.459 120.200 -0.262 0.000 2.150 123 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 123 E C 1.639 177.999 176.600 -0.401 0.000 0.985 123 E CA 1.373 57.588 56.400 -0.309 0.000 0.814 123 E CB 0.176 29.662 29.700 -0.358 0.000 0.752 123 E HN -0.049 nan 8.360 nan 0.000 0.466 124 K N -0.402 119.647 120.400 -0.585 0.000 2.116 124 K HA -0.047 4.272 4.320 -0.002 0.000 0.203 124 K C 0.150 176.254 176.600 -0.826 0.000 1.052 124 K CA 0.871 56.668 56.287 -0.816 0.000 0.952 124 K CB 0.065 31.871 32.500 -1.158 0.000 0.729 124 K HN 0.285 nan 8.250 nan 0.000 0.446 125 Y N 0.598 120.829 120.300 -0.115 0.000 2.495 125 Y HA 0.228 4.778 4.550 -0.001 0.000 0.362 125 Y C -1.798 174.042 175.900 -0.100 0.000 0.956 125 Y CA -2.554 55.495 58.100 -0.086 0.000 1.127 125 Y CB 0.789 39.203 38.460 -0.076 0.000 1.173 125 Y HN 0.010 nan 8.280 nan 0.000 0.639 126 P HA -0.072 nan 4.420 nan 0.000 0.223 126 P C 0.317 177.613 177.300 -0.006 0.000 1.151 126 P CA 1.416 64.500 63.100 -0.027 0.000 0.787 126 P CB 0.650 32.319 31.700 -0.051 0.000 0.788 127 D N -0.482 119.926 120.400 0.013 0.000 2.379 127 D HA 0.152 4.791 4.640 -0.002 0.000 0.208 127 D C 0.894 177.197 176.300 0.004 0.000 1.065 127 D CA 0.033 54.038 54.000 0.008 0.000 0.848 127 D CB 0.189 40.996 40.800 0.011 0.000 0.949 127 D HN 0.096 nan 8.370 nan 0.000 0.509 128 A N 1.153 123.978 122.820 0.008 0.000 2.440 128 A HA 0.081 4.401 4.320 -0.002 0.000 0.251 128 A C 1.298 178.852 177.584 -0.050 0.000 1.089 128 A CA -0.145 51.876 52.037 -0.026 0.000 0.779 128 A CB 0.700 19.669 19.000 -0.051 0.000 1.022 128 A HN -0.075 nan 8.150 nan 0.000 0.492 129 K N 0.830 121.204 120.400 -0.045 0.000 2.103 129 K HA -0.030 4.289 4.320 -0.002 0.000 0.204 129 K C 0.001 176.567 176.600 -0.057 0.000 1.052 129 K CA 1.203 57.468 56.287 -0.038 0.000 0.945 129 K CB 0.091 32.578 32.500 -0.022 0.000 0.722 129 K HN 0.828 nan 8.250 nan 0.000 0.443 130 E N 0.253 120.407 120.200 -0.076 0.000 2.314 130 E HA 0.377 4.726 4.350 -0.002 0.000 0.272 130 E C -1.089 175.428 176.600 -0.137 0.000 0.884 130 E CA -0.426 55.922 56.400 -0.085 0.000 0.753 130 E CB 2.542 32.224 29.700 -0.030 0.000 1.213 130 E HN -0.017 nan 8.360 nan 0.000 0.432 131 I N 3.392 123.857 120.570 -0.175 0.000 2.502 131 I HA 0.267 4.436 4.170 -0.002 0.000 0.276 131 I C -2.453 173.739 176.117 0.125 0.000 1.057 131 I CA -2.187 59.025 61.300 -0.147 0.000 1.163 131 I CB 1.046 38.804 38.000 -0.403 0.000 1.288 131 I HN 0.110 nan 8.210 nan 0.000 0.479 132 P HA 0.192 nan 4.420 nan 0.000 0.275 132 P C -1.327 176.178 177.300 0.342 0.000 1.227 132 P CA 0.155 63.362 63.100 0.179 0.000 0.781 132 P CB 0.414 32.160 31.700 0.077 0.000 0.906 133 Y N 0.084 120.518 120.300 0.224 0.000 2.655 133 Y HA 0.833 5.383 4.550 -0.001 0.000 0.336 133 Y C -1.587 174.427 175.900 0.191 0.000 1.154 133 Y CA -1.861 56.411 58.100 0.287 0.000 1.055 133 Y CB 0.580 39.365 38.460 0.542 0.000 1.295 133 Y HN 0.507 nan 8.280 nan 0.000 0.465 134 A N 1.074 124.065 122.820 0.285 0.000 2.356 134 A HA 0.697 5.016 4.320 -0.002 0.000 0.323 134 A C -1.317 176.401 177.584 0.224 0.000 1.119 134 A CA -0.774 51.327 52.037 0.106 0.000 0.790 134 A CB 1.677 20.721 19.000 0.073 0.000 1.273 134 A HN 0.830 nan 8.150 nan 0.000 0.452 135 E N 1.538 121.788 120.200 0.083 0.000 2.199 135 E HA 0.561 4.910 4.350 -0.002 0.000 0.265 135 E C -1.653 174.873 176.600 -0.125 0.000 0.882 135 E CA -0.482 55.928 56.400 0.015 0.000 0.759 135 E CB 1.111 30.883 29.700 0.121 0.000 1.148 135 E HN 0.615 nan 8.360 nan 0.000 0.412 136 L N 5.846 126.916 121.223 -0.254 0.000 2.257 136 L HA 0.377 4.716 4.340 -0.002 0.000 0.290 136 L C -0.187 176.425 176.870 -0.430 0.000 1.044 136 L CA -0.627 54.041 54.840 -0.286 0.000 0.810 136 L CB 0.665 42.576 42.059 -0.247 0.000 1.193 136 L HN 0.504 nan 8.230 nan 0.000 0.425 137 L N 2.263 123.241 121.223 -0.407 0.000 2.399 137 L HA 0.466 4.805 4.340 -0.002 0.000 0.266 137 L C 1.197 177.646 176.870 -0.701 0.000 1.114 137 L CA -0.253 54.250 54.840 -0.562 0.000 0.804 137 L CB 1.070 42.799 42.059 -0.549 0.000 1.146 137 L HN 0.643 nan 8.230 nan 0.000 0.451 138 G N 1.454 109.619 108.800 -1.058 0.000 2.525 138 G HA2 0.295 4.254 3.960 -0.002 0.000 0.276 138 G HA3 0.295 4.254 3.960 -0.002 0.000 0.276 138 G C 0.059 174.275 174.900 -1.140 0.000 1.388 138 G CA -0.825 43.143 45.100 -1.887 0.000 1.050 138 G HN 0.488 nan 8.290 nan 0.000 0.520 139 I N 0.925 120.877 120.570 -1.030 0.000 2.742 139 I HA -0.081 4.088 4.170 -0.002 0.000 0.287 139 I C 1.495 177.448 176.117 -0.274 0.000 1.186 139 I CA 0.060 61.132 61.300 -0.380 0.000 1.417 139 I CB 0.668 38.607 38.000 -0.101 0.000 1.377 139 I HN 0.333 nan 8.210 nan 0.000 0.556 140 L N 4.792 125.932 121.223 -0.139 0.000 2.131 140 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 140 L C 2.394 179.409 176.870 0.241 0.000 1.092 140 L CA 1.296 56.170 54.840 0.057 0.000 0.759 140 L CB -0.453 41.681 42.059 0.126 0.000 0.903 140 L HN 0.834 nan 8.230 nan 0.000 0.435 141 S N -0.636 115.133 115.700 0.115 0.000 2.603 141 S HA 0.188 4.658 4.470 -0.002 0.000 0.220 141 S C 0.897 175.574 174.600 0.130 0.000 0.967 141 S CA 0.019 58.293 58.200 0.124 0.000 0.920 141 S CB -0.210 63.027 63.200 0.062 0.000 0.773 141 S HN 0.225 nan 8.310 nan 0.000 0.529 142 A N 1.280 124.170 122.820 0.116 0.000 2.274 142 A HA 0.586 4.905 4.320 -0.002 0.000 0.309 142 A C 1.014 178.694 177.584 0.161 0.000 1.226 142 A CA -0.614 51.491 52.037 0.113 0.000 0.853 142 A CB 0.847 19.932 19.000 0.143 0.000 1.146 142 A HN 0.214 nan 8.150 nan 0.000 0.518 143 Q N 2.716 122.600 119.800 0.140 0.000 2.124 143 Q HA -0.076 4.263 4.340 -0.002 0.000 0.202 143 Q C -1.068 175.025 176.000 0.155 0.000 0.977 143 Q CA 2.576 58.489 55.803 0.184 0.000 0.850 143 Q CB -1.035 27.772 28.738 0.115 0.000 0.901 143 Q HN 0.621 nan 8.270 nan 0.000 0.429 144 P HA -0.117 nan 4.420 nan 0.000 0.218 144 P C 0.946 178.278 177.300 0.052 0.000 1.148 144 P CA 1.650 64.775 63.100 0.042 0.000 0.822 144 P CB -0.158 31.508 31.700 -0.058 0.000 0.784 145 T N -1.869 112.695 114.554 0.017 0.000 2.665 145 T HA -0.200 4.149 4.350 -0.002 0.000 0.268 145 T C 1.340 175.794 174.700 -0.411 0.000 1.035 145 T CA 1.594 63.486 62.100 -0.346 0.000 1.151 145 T CB -0.900 67.527 68.868 -0.734 0.000 0.862 145 T HN 0.258 nan 8.240 nan 0.000 0.438 146 W N 1.078 122.412 121.300 0.055 0.000 2.494 146 W HA 0.070 4.729 4.660 -0.002 0.000 0.286 146 W C 2.214 178.830 176.519 0.162 0.000 1.218 146 W CA -0.130 57.270 57.345 0.093 0.000 1.313 146 W CB -0.163 29.340 29.460 0.072 0.000 1.105 146 W HN 0.160 nan 8.180 nan 0.000 0.561 147 D N 0.228 120.835 120.400 0.346 0.000 2.097 147 D HA -0.142 4.497 4.640 -0.002 0.000 0.195 147 D C 2.040 178.502 176.300 0.271 0.000 0.989 147 D CA 1.359 55.583 54.000 0.374 0.000 0.827 147 D CB -0.442 40.561 40.800 0.339 0.000 0.966 147 D HN 0.153 nan 8.370 nan 0.000 0.456 148 R N 0.305 120.902 120.500 0.162 0.000 2.073 148 R HA -0.065 4.274 4.340 -0.002 0.000 0.234 148 R C 2.440 178.931 176.300 0.318 0.000 1.134 148 R CA 1.317 57.533 56.100 0.194 0.000 0.952 148 R CB -0.467 29.845 30.300 0.020 0.000 0.850 148 R HN 0.044 nan 8.270 nan 0.000 0.433 149 S N 0.741 116.600 115.700 0.264 0.000 2.355 149 S HA -0.111 4.358 4.470 -0.002 0.000 0.222 149 S C 1.633 176.497 174.600 0.440 0.000 1.031 149 S CA 1.307 59.746 58.200 0.398 0.000 0.993 149 S CB -0.166 63.166 63.200 0.220 0.000 0.859 149 S HN 0.280 nan 8.310 nan 0.000 0.453 150 N N 1.259 120.180 118.700 0.368 0.000 2.166 150 N HA -0.024 4.715 4.740 -0.002 0.000 0.186 150 N C 1.843 177.373 175.510 0.034 0.000 1.019 150 N CA 1.264 54.510 53.050 0.327 0.000 0.856 150 N CB -1.235 37.515 38.487 0.439 0.000 0.993 150 N HN 0.533 nan 8.380 nan 0.000 0.426 151 G N 0.286 108.870 108.800 -0.360 0.000 2.421 151 G HA2 -0.253 3.707 3.960 -0.002 0.000 0.216 151 G HA3 -0.253 3.707 3.960 -0.002 0.000 0.216 151 G C 1.436 176.118 174.900 -0.364 0.000 1.171 151 G CA 0.404 44.985 45.100 -0.865 0.000 0.775 151 G HN 0.310 nan 8.290 nan 0.000 0.543 152 F N 1.149 120.858 119.950 -0.402 0.000 2.065 152 F HA -0.167 4.359 4.527 -0.001 0.000 0.298 152 F C 2.720 178.202 175.800 -0.531 0.000 1.112 152 F CA 2.171 59.773 58.000 -0.663 0.000 1.212 152 F CB -0.244 38.103 39.000 -1.089 0.000 0.975 152 F HN 0.196 nan 8.300 nan 0.000 0.476 153 H N -0.408 118.632 119.070 -0.051 0.000 2.457 153 H HA -0.095 4.459 4.556 -0.002 0.000 0.294 153 H C 2.603 177.872 175.328 -0.099 0.000 1.064 153 H CA 1.420 57.442 56.048 -0.043 0.000 1.330 153 H CB -0.624 29.228 29.762 0.151 0.000 1.395 153 H HN 0.415 nan 8.280 nan 0.000 0.541 154 S N 0.282 115.989 115.700 0.010 0.000 2.419 154 S HA -0.091 4.379 4.470 -0.002 0.000 0.235 154 S C 2.195 176.769 174.600 -0.043 0.000 1.019 154 S CA 1.321 59.538 58.200 0.027 0.000 0.982 154 S CB -0.645 62.606 63.200 0.085 0.000 0.789 154 S HN 0.098 nan 8.310 nan 0.000 0.490 155 V N 0.849 120.657 119.914 -0.177 0.000 2.436 155 V HA 0.050 4.169 4.120 -0.002 0.000 0.240 155 V C 2.619 178.628 176.094 -0.141 0.000 1.040 155 V CA 1.108 63.310 62.300 -0.163 0.000 1.052 155 V CB -0.489 31.168 31.823 -0.278 0.000 0.707 155 V HN 0.433 nan 8.190 nan 0.000 0.469 156 V N 0.578 120.228 119.914 -0.440 0.000 2.515 156 V HA -0.201 3.918 4.120 -0.002 0.000 0.250 156 V C 2.091 178.171 176.094 -0.023 0.000 1.058 156 V CA 1.910 63.947 62.300 -0.439 0.000 1.064 156 V CB -0.743 30.434 31.823 -1.077 0.000 0.675 156 V HN 0.538 nan 8.190 nan 0.000 0.461 157 D N -0.071 120.348 120.400 0.031 0.000 2.309 157 D HA -0.148 4.492 4.640 -0.002 0.000 0.212 157 D C 2.182 178.529 176.300 0.077 0.000 0.968 157 D CA 0.791 54.871 54.000 0.134 0.000 0.882 157 D CB -0.208 40.682 40.800 0.150 0.000 0.918 157 D HN 0.540 nan 8.370 nan 0.000 0.503 158 Q N -0.746 119.051 119.800 -0.005 0.000 2.435 158 Q HA -0.053 4.286 4.340 -0.002 0.000 0.207 158 Q C -0.168 175.637 176.000 -0.325 0.000 0.956 158 Q CA 0.505 56.192 55.803 -0.194 0.000 0.917 158 Q CB 0.189 28.717 28.738 -0.350 0.000 0.997 158 Q HN 0.403 nan 8.270 nan 0.000 0.497 159 Y N 0.586 120.938 120.300 0.086 0.000 2.712 159 Y HA 0.207 4.757 4.550 -0.002 0.000 0.328 159 Y C -1.658 174.394 175.900 0.254 0.000 0.995 159 Y CA -2.535 55.676 58.100 0.185 0.000 1.283 159 Y CB 1.060 39.688 38.460 0.280 0.000 1.092 159 Y HN 0.020 nan 8.280 nan 0.000 0.519 160 P HA -0.121 nan 4.420 nan 0.000 0.230 160 P C 0.336 177.748 177.300 0.187 0.000 1.158 160 P CA 1.098 64.314 63.100 0.193 0.000 0.769 160 P CB 0.486 32.250 31.700 0.107 0.000 0.807 161 E N -0.261 120.037 120.200 0.163 0.000 2.204 161 E HA -0.092 4.257 4.350 -0.002 0.000 0.195 161 E C 0.372 176.955 176.600 -0.028 0.000 0.990 161 E CA 0.643 57.044 56.400 0.002 0.000 0.821 161 E CB -0.889 28.721 29.700 -0.150 0.000 0.750 161 E HN 0.316 nan 8.360 nan 0.000 0.477 162 F N 1.617 121.693 119.950 0.210 0.000 2.438 162 F HA 0.227 4.753 4.527 -0.002 0.000 0.356 162 F C 0.564 176.589 175.800 0.375 0.000 1.099 162 F CA -0.123 58.073 58.000 0.327 0.000 1.185 162 F CB 0.732 39.934 39.000 0.337 0.000 1.115 162 F HN -0.339 nan 8.300 nan 0.000 0.526 163 K N 4.965 125.659 120.400 0.490 0.000 2.502 163 K HA 0.319 4.638 4.320 -0.002 0.000 0.254 163 K C -0.736 175.810 176.600 -0.089 0.000 0.947 163 K CA -0.683 55.731 56.287 0.212 0.000 0.834 163 K CB 2.266 34.829 32.500 0.105 0.000 1.112 163 K HN 0.654 nan 8.250 nan 0.000 0.427 164 M N 4.618 124.026 119.600 -0.320 0.000 2.266 164 M HA 0.007 4.486 4.480 -0.002 0.000 0.340 164 M C 0.674 176.772 176.300 -0.336 0.000 1.486 164 M CA -0.116 54.764 55.300 -0.701 0.000 1.209 164 M CB 0.469 32.810 32.600 -0.431 0.000 1.714 164 M HN 0.574 nan 8.290 nan 0.000 0.459 165 V N 2.082 121.783 119.914 -0.354 0.000 3.644 165 V HA 0.618 4.737 4.120 -0.002 0.000 0.267 165 V C 0.369 176.127 176.094 -0.558 0.000 1.277 165 V CA 0.533 62.610 62.300 -0.372 0.000 1.096 165 V CB -0.486 31.138 31.823 -0.332 0.000 0.828 165 V HN 0.790 nan 8.190 nan 0.000 0.446 166 A N 0.213 122.805 122.820 -0.381 0.000 2.517 166 A HA 0.769 5.088 4.320 -0.002 0.000 0.297 166 A C -1.028 176.478 177.584 -0.130 0.000 1.050 166 A CA -0.457 51.425 52.037 -0.259 0.000 0.694 166 A CB 1.925 20.793 19.000 -0.219 0.000 1.277 166 A HN 0.353 nan 8.150 nan 0.000 0.400 167 Q N 1.423 121.177 119.800 -0.077 0.000 2.275 167 Q HA 0.573 4.912 4.340 -0.002 0.000 0.258 167 Q C -1.582 174.390 176.000 -0.046 0.000 0.960 167 Q CA -0.219 55.558 55.803 -0.043 0.000 0.801 167 Q CB 1.726 30.462 28.738 -0.003 0.000 1.302 167 Q HN 0.855 nan 8.270 nan 0.000 0.433 168 Q N 1.580 121.334 119.800 -0.077 0.000 2.391 168 Q HA 0.385 4.724 4.340 -0.002 0.000 0.279 168 Q C -1.610 174.304 176.000 -0.143 0.000 1.028 168 Q CA -0.397 55.357 55.803 -0.083 0.000 0.836 168 Q CB 2.606 31.309 28.738 -0.059 0.000 1.414 168 Q HN 0.618 nan 8.270 nan 0.000 0.397 169 S N 0.814 116.423 115.700 -0.151 0.000 2.549 169 S HA 0.504 4.973 4.470 -0.002 0.000 0.279 169 S C 0.023 174.516 174.600 -0.179 0.000 1.321 169 S CA 0.566 58.635 58.200 -0.219 0.000 1.054 169 S CB 0.756 63.831 63.200 -0.208 0.000 0.899 169 S HN 0.614 nan 8.310 nan 0.000 0.497 170 A N 3.843 126.532 122.820 -0.218 0.000 2.594 170 A HA 0.407 4.726 4.320 -0.002 0.000 0.287 170 A C 0.381 177.871 177.584 -0.155 0.000 1.227 170 A CA -0.257 51.690 52.037 -0.151 0.000 0.952 170 A CB -0.117 18.812 19.000 -0.119 0.000 1.161 170 A HN 0.892 nan 8.150 nan 0.000 0.524 171 E N -1.593 118.468 120.200 -0.232 0.000 2.791 171 E HA -0.277 4.072 4.350 -0.002 0.000 0.271 171 E C -0.237 176.319 176.600 -0.073 0.000 1.044 171 E CA 0.931 57.221 56.400 -0.184 0.000 0.814 171 E CB -2.677 26.974 29.700 -0.083 0.000 1.400 171 E HN 0.847 nan 8.360 nan 0.000 0.423 172 F N -1.472 118.383 119.950 -0.158 0.000 3.069 172 F HA -0.258 4.268 4.527 -0.001 0.000 0.285 172 F C 0.599 176.320 175.800 -0.132 0.000 0.827 172 F CA 1.576 59.472 58.000 -0.172 0.000 1.108 172 F CB -1.490 37.401 39.000 -0.182 0.000 1.252 172 F HN 0.244 nan 8.300 nan 0.000 0.483 173 D N -0.872 119.555 120.400 0.045 0.000 2.375 173 D HA 0.386 5.025 4.640 -0.002 0.000 0.247 173 D C 1.069 177.372 176.300 0.005 0.000 1.061 173 D CA -0.626 53.386 54.000 0.019 0.000 0.834 173 D CB 1.070 41.877 40.800 0.011 0.000 1.247 173 D HN 0.074 nan 8.370 nan 0.000 0.489 174 R N 2.485 122.988 120.500 0.004 0.000 2.070 174 R HA -0.143 4.196 4.340 -0.002 0.000 0.233 174 R C 0.438 176.758 176.300 0.035 0.000 1.137 174 R CA 1.632 57.738 56.100 0.011 0.000 0.945 174 R CB 0.007 30.308 30.300 0.001 0.000 0.845 174 R HN 0.535 nan 8.270 nan 0.000 0.430 175 D N -0.530 119.884 120.400 0.023 0.000 2.183 175 D HA -0.071 4.568 4.640 -0.002 0.000 0.203 175 D C 1.744 178.089 176.300 0.076 0.000 0.969 175 D CA 1.442 55.464 54.000 0.036 0.000 0.842 175 D CB -0.271 40.526 40.800 -0.006 0.000 0.957 175 D HN 0.271 nan 8.370 nan 0.000 0.484 176 T N 0.494 115.072 114.554 0.040 0.000 2.788 176 T HA -0.104 4.245 4.350 -0.002 0.000 0.268 176 T C 2.000 176.717 174.700 0.029 0.000 1.044 176 T CA 1.344 63.461 62.100 0.028 0.000 1.139 176 T CB -0.216 68.648 68.868 -0.006 0.000 0.867 176 T HN 0.180 nan 8.240 nan 0.000 0.454 177 A N 0.447 123.281 122.820 0.023 0.000 1.972 177 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 177 A C 2.034 179.642 177.584 0.039 0.000 1.169 177 A CA 1.347 53.387 52.037 0.005 0.000 0.635 177 A CB -0.952 18.041 19.000 -0.011 0.000 0.810 177 A HN 0.616 nan 8.150 nan 0.000 0.446 178 Y N 0.667 120.951 120.300 -0.026 0.000 2.097 178 Y HA -0.251 4.297 4.550 -0.002 0.000 0.282 178 Y C 2.404 178.295 175.900 -0.015 0.000 1.152 178 Y CA 2.495 60.585 58.100 -0.017 0.000 1.136 178 Y CB -0.191 38.260 38.460 -0.014 0.000 0.975 178 Y HN 0.295 nan 8.280 nan 0.000 0.498 179 K N -0.383 120.083 120.400 0.110 0.000 2.026 179 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 179 K C 1.898 178.459 176.600 -0.065 0.000 1.048 179 K CA 1.867 58.165 56.287 0.019 0.000 0.929 179 K CB -0.399 32.148 32.500 0.077 0.000 0.713 179 K HN 0.310 nan 8.250 nan 0.000 0.439 180 V N 1.090 120.977 119.914 -0.045 0.000 2.358 180 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 180 V C 2.210 178.263 176.094 -0.069 0.000 1.047 180 V CA 2.212 64.481 62.300 -0.052 0.000 1.035 180 V CB -0.538 31.255 31.823 -0.050 0.000 0.658 180 V HN 0.469 nan 8.190 nan 0.000 0.452 181 T N -0.539 113.959 114.554 -0.094 0.000 2.746 181 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 181 T C 1.809 176.431 174.700 -0.130 0.000 1.039 181 T CA 1.464 63.506 62.100 -0.096 0.000 1.142 181 T CB -0.235 68.577 68.868 -0.094 0.000 0.866 181 T HN 0.560 nan 8.240 nan 0.000 0.444 182 E N 1.105 121.168 120.200 -0.228 0.000 2.097 182 E HA -0.213 4.137 4.350 -0.002 0.000 0.196 182 E C 2.459 178.992 176.600 -0.112 0.000 1.000 182 E CA 1.230 57.498 56.400 -0.220 0.000 0.804 182 E CB -0.151 29.365 29.700 -0.306 0.000 0.740 182 E HN 0.608 nan 8.360 nan 0.000 0.454 183 Q N 0.234 119.983 119.800 -0.084 0.000 2.079 183 Q HA -0.106 4.234 4.340 -0.002 0.000 0.200 183 Q C 2.306 178.296 176.000 -0.017 0.000 0.974 183 Q CA 0.990 56.767 55.803 -0.044 0.000 0.840 183 Q CB -0.064 28.655 28.738 -0.031 0.000 0.898 183 Q HN 0.312 nan 8.270 nan 0.000 0.430 184 I N 0.630 121.200 120.570 -0.001 0.000 2.286 184 I HA -0.285 3.885 4.170 -0.002 0.000 0.248 184 I C 2.028 178.179 176.117 0.056 0.000 1.115 184 I CA 1.045 62.380 61.300 0.057 0.000 1.392 184 I CB -0.162 37.864 38.000 0.044 0.000 1.065 184 I HN 0.218 nan 8.210 nan 0.000 0.418 185 L N -0.162 121.065 121.223 0.007 0.000 2.191 185 L HA -0.205 4.135 4.340 -0.002 0.000 0.212 185 L C 2.595 179.459 176.870 -0.011 0.000 1.103 185 L CA 0.998 55.840 54.840 0.003 0.000 0.769 185 L CB -0.482 41.562 42.059 -0.026 0.000 0.908 185 L HN 0.331 nan 8.230 nan 0.000 0.438 186 Q N -0.568 119.214 119.800 -0.030 0.000 2.163 186 Q HA 0.002 4.341 4.340 -0.002 0.000 0.198 186 Q C 2.369 178.322 176.000 -0.078 0.000 0.954 186 Q CA 1.402 57.178 55.803 -0.046 0.000 0.851 186 Q CB 0.005 28.715 28.738 -0.046 0.000 0.928 186 Q HN 0.495 nan 8.270 nan 0.000 0.459 187 A N 0.118 122.880 122.820 -0.096 0.000 1.970 187 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 187 A C 0.735 178.025 177.584 -0.490 0.000 1.170 187 A CA 0.782 52.668 52.037 -0.252 0.000 0.645 187 A CB 0.004 18.887 19.000 -0.195 0.000 0.816 187 A HN 0.253 nan 8.150 nan 0.000 0.447 188 H N -0.954 118.109 119.070 -0.011 0.000 2.379 188 H HA 0.192 4.747 4.556 -0.000 0.000 0.229 188 H C -2.157 173.171 175.328 0.000 0.000 1.423 188 H CA -1.287 54.758 56.048 -0.004 0.000 1.375 188 H CB 0.652 30.413 29.762 -0.002 0.000 1.592 188 H HN 0.356 nan 8.280 nan 0.000 0.507 189 P HA -0.139 nan 4.420 nan 0.000 0.228 189 P C 1.338 178.662 177.300 0.041 0.000 1.151 189 P CA 0.830 63.949 63.100 0.031 0.000 0.770 189 P CB 0.377 32.077 31.700 -0.001 0.000 0.786 190 E N 1.336 121.572 120.200 0.059 0.000 2.418 190 E HA -0.102 4.247 4.350 -0.002 0.000 0.197 190 E C 1.173 177.804 176.600 0.051 0.000 1.026 190 E CA 0.025 56.451 56.400 0.045 0.000 0.862 190 E CB -1.129 28.602 29.700 0.053 0.000 0.799 190 E HN 0.392 nan 8.360 nan 0.000 0.518 191 I N -1.003 119.619 120.570 0.087 0.000 2.813 191 I HA 0.049 4.218 4.170 -0.002 0.000 0.287 191 I C 0.825 177.006 176.117 0.107 0.000 1.196 191 I CA -0.287 61.084 61.300 0.118 0.000 1.421 191 I CB 0.743 38.832 38.000 0.149 0.000 1.365 191 I HN -0.308 nan 8.210 nan 0.000 0.591 192 K N 4.061 124.554 120.400 0.155 0.000 2.360 192 K HA 0.473 4.792 4.320 -0.002 0.000 0.196 192 K C 0.052 176.842 176.600 0.316 0.000 1.049 192 K CA 0.264 56.644 56.287 0.156 0.000 1.049 192 K CB 0.963 33.494 32.500 0.053 0.000 0.881 192 K HN 0.870 nan 8.250 nan 0.000 0.542 193 A N 0.885 123.937 122.820 0.387 0.000 2.608 193 A HA 0.689 5.008 4.320 -0.002 0.000 0.292 193 A C -1.523 176.387 177.584 0.543 0.000 1.066 193 A CA -0.709 51.644 52.037 0.528 0.000 0.676 193 A CB 1.125 20.467 19.000 0.569 0.000 1.277 193 A HN 0.070 nan 8.150 nan 0.000 0.413 194 I N 1.671 122.572 120.570 0.552 0.000 2.478 194 I HA 0.340 4.509 4.170 -0.002 0.000 0.287 194 I C -0.681 175.746 176.117 0.517 0.000 1.042 194 I CA -0.251 61.309 61.300 0.434 0.000 1.067 194 I CB 1.708 39.849 38.000 0.235 0.000 1.233 194 I HN 0.834 nan 8.210 nan 0.000 0.431 195 W N 7.581 128.963 121.300 0.137 0.000 2.361 195 W HA 0.591 5.250 4.660 -0.002 0.000 0.309 195 W C -1.682 174.735 176.519 -0.170 0.000 1.122 195 W CA -0.509 56.741 57.345 -0.159 0.000 1.208 195 W CB 1.535 30.417 29.460 -0.962 0.000 1.246 195 W HN 0.440 nan 8.180 nan 0.000 0.490 196 C N 4.508 123.354 119.300 -0.757 0.000 2.408 196 C HA 0.345 4.804 4.460 -0.002 0.000 0.321 196 C C 1.628 175.913 174.990 -1.175 0.000 1.245 196 C CA -0.174 58.368 59.018 -0.794 0.000 1.523 196 C CB 1.059 28.608 27.740 -0.318 0.000 2.178 196 C HN 0.935 nan 8.230 nan 0.000 0.488 197 G N 2.256 110.494 108.800 -0.937 0.000 2.498 197 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.219 197 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.219 197 G C 0.404 175.156 174.900 -0.247 0.000 1.119 197 G CA 0.798 45.507 45.100 -0.652 0.000 0.766 197 G HN 0.863 nan 8.290 nan 0.000 0.552 198 N N -1.708 116.897 118.700 -0.158 0.000 2.934 198 N HA 0.139 4.878 4.740 -0.002 0.000 0.253 198 N C -0.396 175.069 175.510 -0.075 0.000 1.466 198 N CA -0.658 52.340 53.050 -0.088 0.000 0.858 198 N CB 0.506 38.899 38.487 -0.156 0.000 1.459 198 N HN -0.235 nan 8.380 nan 0.000 0.532 199 D N 0.236 120.598 120.400 -0.062 0.000 2.144 199 D HA 0.034 4.673 4.640 -0.002 0.000 0.200 199 D C 1.717 177.986 176.300 -0.052 0.000 0.978 199 D CA 1.841 55.813 54.000 -0.048 0.000 0.833 199 D CB -0.404 40.367 40.800 -0.049 0.000 0.961 199 D HN 0.679 nan 8.370 nan 0.000 0.470 200 A N 0.660 123.440 122.820 -0.067 0.000 1.908 200 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 200 A C 2.244 179.811 177.584 -0.028 0.000 1.181 200 A CA 1.457 53.467 52.037 -0.045 0.000 0.627 200 A CB -0.548 18.422 19.000 -0.049 0.000 0.818 200 A HN 0.175 nan 8.150 nan 0.000 0.445 201 M N -0.779 118.799 119.600 -0.037 0.000 2.229 201 M HA -0.083 4.396 4.480 -0.002 0.000 0.264 201 M C 2.501 178.773 176.300 -0.046 0.000 1.063 201 M CA 1.149 56.419 55.300 -0.050 0.000 1.114 201 M CB -0.392 32.150 32.600 -0.097 0.000 1.387 201 M HN 0.491 nan 8.290 nan 0.000 0.420 202 A N 0.712 123.502 122.820 -0.049 0.000 1.933 202 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 202 A C 2.093 179.675 177.584 -0.002 0.000 1.175 202 A CA 1.374 53.397 52.037 -0.022 0.000 0.628 202 A CB -0.837 18.155 19.000 -0.014 0.000 0.814 202 A HN 0.446 nan 8.150 nan 0.000 0.444 203 L N -0.868 120.352 121.223 -0.004 0.000 2.056 203 L HA -0.078 4.261 4.340 -0.002 0.000 0.207 203 L C 2.843 179.733 176.870 0.034 0.000 1.078 203 L CA 0.994 55.839 54.840 0.009 0.000 0.749 203 L CB -0.755 41.303 42.059 -0.001 0.000 0.901 203 L HN 0.481 nan 8.230 nan 0.000 0.433 204 G N -0.374 108.449 108.800 0.039 0.000 2.418 204 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 204 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 204 G C 1.773 176.731 174.900 0.097 0.000 1.158 204 G CA 0.813 45.968 45.100 0.092 0.000 0.771 204 G HN 0.457 nan 8.290 nan 0.000 0.545 205 A N 0.454 123.295 122.820 0.036 0.000 1.902 205 A HA 0.006 4.325 4.320 -0.002 0.000 0.217 205 A C 2.359 179.959 177.584 0.027 0.000 1.181 205 A CA 1.950 53.995 52.037 0.014 0.000 0.623 205 A CB -0.405 18.600 19.000 0.008 0.000 0.818 205 A HN 0.414 nan 8.150 nan 0.000 0.443 206 M N -0.522 119.099 119.600 0.036 0.000 2.117 206 M HA -0.187 4.292 4.480 -0.002 0.000 0.262 206 M C 2.197 178.531 176.300 0.058 0.000 1.065 206 M CA 2.363 57.684 55.300 0.035 0.000 1.114 206 M CB -0.188 32.428 32.600 0.025 0.000 1.361 206 M HN 0.454 nan 8.290 nan 0.000 0.408 207 K N -0.002 120.458 120.400 0.100 0.000 2.063 207 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 207 K C 1.746 178.482 176.600 0.227 0.000 1.048 207 K CA 1.567 57.957 56.287 0.172 0.000 0.928 207 K CB -0.202 32.422 32.500 0.207 0.000 0.713 207 K HN 0.445 nan 8.250 nan 0.000 0.442 208 A N 0.709 123.601 122.820 0.120 0.000 1.898 208 A HA -0.144 4.176 4.320 -0.002 0.000 0.216 208 A C 2.416 179.955 177.584 -0.074 0.000 1.181 208 A CA 1.522 53.454 52.037 -0.175 0.000 0.620 208 A CB -0.913 17.849 19.000 -0.397 0.000 0.819 208 A HN 0.560 nan 8.150 nan 0.000 0.442 209 C N -0.610 118.676 119.300 -0.025 0.000 2.429 209 C HA -0.086 4.373 4.460 -0.002 0.000 0.277 209 C C 2.652 177.643 174.990 0.003 0.000 1.262 209 C CA 1.171 60.181 59.018 -0.013 0.000 1.733 209 C CB -1.283 26.456 27.740 -0.002 0.000 2.010 209 C HN 0.688 nan 8.230 nan 0.000 0.483 210 E N 1.008 121.223 120.200 0.025 0.000 2.085 210 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 210 E C 2.354 178.977 176.600 0.038 0.000 0.994 210 E CA 1.418 57.836 56.400 0.031 0.000 0.801 210 E CB -0.289 29.436 29.700 0.042 0.000 0.743 210 E HN 0.666 nan 8.360 nan 0.000 0.453 211 A N 1.235 124.093 122.820 0.064 0.000 1.940 211 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 211 A C 2.281 179.881 177.584 0.028 0.000 1.176 211 A CA 1.711 53.791 52.037 0.071 0.000 0.631 211 A CB -0.455 18.631 19.000 0.144 0.000 0.814 211 A HN 0.289 nan 8.150 nan 0.000 0.446 212 A N -2.168 120.653 122.820 0.001 0.000 2.218 212 A HA 0.414 4.733 4.320 -0.002 0.000 0.209 212 A C 1.860 179.441 177.584 -0.005 0.000 1.168 212 A CA 1.193 53.223 52.037 -0.011 0.000 0.804 212 A CB -0.812 18.170 19.000 -0.031 0.000 0.834 212 A HN 1.885 nan 8.150 nan 0.000 0.482 213 G N -0.787 108.014 108.800 0.001 0.000 2.162 213 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.260 213 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.260 213 G C 0.390 175.286 174.900 -0.007 0.000 0.976 213 G CA 0.241 45.340 45.100 -0.001 0.000 0.655 213 G HN 0.361 nan 8.290 nan 0.000 0.533 214 R N 1.391 121.884 120.500 -0.010 0.000 4.390 214 R HA 0.244 4.583 4.340 -0.002 0.000 0.229 214 R C 1.770 178.054 176.300 -0.027 0.000 1.674 214 R CA 0.643 56.733 56.100 -0.017 0.000 1.526 214 R CB -0.715 29.577 30.300 -0.013 0.000 1.418 214 R HN 0.566 nan 8.270 nan 0.000 0.790 215 T N -2.804 111.733 114.554 -0.029 0.000 3.163 215 T HA -0.096 4.253 4.350 -0.002 0.000 0.260 215 T C 1.047 175.695 174.700 -0.087 0.000 1.156 215 T CA 0.718 62.795 62.100 -0.039 0.000 1.072 215 T CB 0.019 68.875 68.868 -0.021 0.000 0.937 215 T HN 0.330 nan 8.240 nan 0.000 0.528 216 D N 0.921 121.258 120.400 -0.104 0.000 2.333 216 D HA 0.035 4.674 4.640 -0.002 0.000 0.208 216 D C 0.712 176.806 176.300 -0.344 0.000 0.984 216 D CA -0.195 53.694 54.000 -0.184 0.000 0.873 216 D CB -0.198 40.552 40.800 -0.084 0.000 0.935 216 D HN 0.433 nan 8.370 nan 0.000 0.521 217 I N 1.453 121.906 120.570 -0.196 0.000 2.471 217 I HA 0.030 4.199 4.170 -0.002 0.000 0.286 217 I C -0.296 175.747 176.117 -0.123 0.000 1.079 217 I CA -0.520 60.715 61.300 -0.108 0.000 1.398 217 I CB 0.316 38.327 38.000 0.019 0.000 1.403 217 I HN -0.195 nan 8.210 nan 0.000 0.530 218 Y N 6.812 127.231 120.300 0.198 0.000 2.316 218 Y HA 0.472 5.021 4.550 -0.001 0.000 0.331 218 Y C 0.304 176.279 175.900 0.124 0.000 1.083 218 Y CA -0.326 57.837 58.100 0.105 0.000 1.206 218 Y CB 0.640 39.210 38.460 0.183 0.000 1.195 218 Y HN 0.325 nan 8.280 nan 0.000 0.497 219 I N 4.033 124.631 120.570 0.046 0.000 2.509 219 I HA 0.420 4.589 4.170 -0.002 0.000 0.293 219 I C -1.155 174.882 176.117 -0.133 0.000 1.020 219 I CA -0.708 60.660 61.300 0.113 0.000 1.088 219 I CB 1.562 39.606 38.000 0.075 0.000 1.267 219 I HN 0.366 nan 8.210 nan 0.000 0.430 220 F N 2.948 123.036 119.950 0.230 0.000 2.529 220 F HA 0.735 5.261 4.527 -0.002 0.000 0.320 220 F C 0.623 176.574 175.800 0.251 0.000 1.118 220 F CA -0.510 57.663 58.000 0.288 0.000 0.915 220 F CB 2.150 41.446 39.000 0.494 0.000 1.161 220 F HN 0.467 nan 8.300 nan 0.000 0.445 221 G N 1.106 110.102 108.800 0.327 0.000 3.251 221 G HA2 0.725 4.685 3.960 -0.002 0.000 0.248 221 G HA3 0.725 4.685 3.960 -0.002 0.000 0.248 221 G C -2.308 172.764 174.900 0.285 0.000 1.320 221 G CA -0.710 44.492 45.100 0.170 0.000 0.982 221 G HN 0.404 nan 8.290 nan 0.000 0.575 222 F N -0.197 119.746 119.950 -0.012 0.000 2.651 222 F HA 0.517 5.043 4.527 -0.002 0.000 0.329 222 F C -0.613 175.127 175.800 -0.100 0.000 1.186 222 F CA -0.872 57.126 58.000 -0.002 0.000 1.046 222 F CB 2.059 41.072 39.000 0.022 0.000 1.296 222 F HN 0.511 nan 8.300 nan 0.000 0.497 223 D N 2.637 123.129 120.400 0.154 0.000 3.907 223 D HA 0.054 4.693 4.640 -0.002 0.000 0.423 223 D C 0.988 177.269 176.300 -0.031 0.000 0.374 223 D CA 1.092 55.137 54.000 0.076 0.000 0.840 223 D CB -0.737 40.010 40.800 -0.088 0.000 1.500 223 D HN 1.201 nan 8.370 nan 0.000 0.218 224 G N 1.473 110.234 108.800 -0.064 0.000 2.142 224 G HA2 0.092 4.051 3.960 -0.002 0.000 0.225 224 G HA3 0.092 4.051 3.960 -0.002 0.000 0.225 224 G C 0.443 175.318 174.900 -0.041 0.000 1.015 224 G CA 0.887 45.937 45.100 -0.083 0.000 0.716 224 G HN 0.952 nan 8.290 nan 0.000 0.508 225 A N 0.007 122.809 122.820 -0.029 0.000 2.511 225 A HA 0.555 4.874 4.320 -0.002 0.000 0.242 225 A C 1.377 178.949 177.584 -0.020 0.000 1.069 225 A CA 1.263 53.292 52.037 -0.013 0.000 0.763 225 A CB 0.284 19.266 19.000 -0.031 0.000 1.001 225 A HN 0.856 nan 8.150 nan 0.000 0.498 226 E N 1.314 121.508 120.200 -0.010 0.000 2.086 226 E HA -0.291 4.058 4.350 -0.002 0.000 0.200 226 E C 0.609 177.198 176.600 -0.018 0.000 1.012 226 E CA 2.110 58.500 56.400 -0.016 0.000 0.812 226 E CB -0.091 29.604 29.700 -0.009 0.000 0.743 226 E HN 0.773 nan 8.360 nan 0.000 0.453 227 D N -0.170 120.221 120.400 -0.015 0.000 2.178 227 D HA -0.119 4.520 4.640 -0.002 0.000 0.201 227 D C 2.002 178.290 176.300 -0.020 0.000 0.980 227 D CA 0.868 54.859 54.000 -0.015 0.000 0.842 227 D CB -0.060 40.732 40.800 -0.013 0.000 0.948 227 D HN 0.123 nan 8.370 nan 0.000 0.472 228 V N 1.111 121.010 119.914 -0.025 0.000 2.407 228 V HA -0.158 3.961 4.120 -0.002 0.000 0.245 228 V C 2.384 178.455 176.094 -0.038 0.000 1.041 228 V CA 0.703 62.985 62.300 -0.031 0.000 1.040 228 V CB -0.121 31.682 31.823 -0.033 0.000 0.671 228 V HN 0.161 nan 8.190 nan 0.000 0.455 229 I N 0.996 121.541 120.570 -0.041 0.000 2.151 229 I HA -0.236 3.933 4.170 -0.002 0.000 0.243 229 I C 2.312 178.408 176.117 -0.035 0.000 1.080 229 I CA 1.731 63.004 61.300 -0.046 0.000 1.339 229 I CB -1.479 36.494 38.000 -0.045 0.000 1.039 229 I HN 0.400 nan 8.210 nan 0.000 0.409 230 N N 1.137 119.821 118.700 -0.027 0.000 2.166 230 N HA -0.094 4.645 4.740 -0.002 0.000 0.186 230 N C 1.934 177.433 175.510 -0.018 0.000 1.019 230 N CA 1.559 54.597 53.050 -0.019 0.000 0.856 230 N CB -0.298 38.180 38.487 -0.014 0.000 0.993 230 N HN 0.372 nan 8.380 nan 0.000 0.426 231 A N 1.201 124.009 122.820 -0.019 0.000 1.902 231 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 231 A C 2.324 179.896 177.584 -0.022 0.000 1.181 231 A CA 0.939 52.966 52.037 -0.017 0.000 0.623 231 A CB -0.654 18.335 19.000 -0.018 0.000 0.818 231 A HN 0.214 nan 8.150 nan 0.000 0.443 232 I N -0.455 120.094 120.570 -0.036 0.000 2.179 232 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 232 I C 2.519 178.621 176.117 -0.026 0.000 1.088 232 I CA 1.885 63.158 61.300 -0.045 0.000 1.357 232 I CB -0.244 37.714 38.000 -0.071 0.000 1.051 232 I HN 0.393 nan 8.210 nan 0.000 0.409 233 K N 1.439 121.824 120.400 -0.024 0.000 2.097 233 K HA -0.202 4.117 4.320 -0.002 0.000 0.206 233 K C 1.599 178.197 176.600 -0.003 0.000 1.049 233 K CA 1.634 57.913 56.287 -0.014 0.000 0.933 233 K CB -0.007 32.484 32.500 -0.016 0.000 0.717 233 K HN 0.343 nan 8.250 nan 0.000 0.442 234 E N -0.791 119.407 120.200 -0.002 0.000 2.502 234 E HA 0.051 4.400 4.350 -0.002 0.000 0.194 234 E C 0.487 177.095 176.600 0.013 0.000 1.062 234 E CA 0.348 56.751 56.400 0.005 0.000 0.867 234 E CB 0.353 30.055 29.700 0.002 0.000 0.888 234 E HN 0.593 nan 8.360 nan 0.000 0.510 235 G N 2.116 110.927 108.800 0.018 0.000 2.176 235 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.252 235 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.252 235 G C 0.132 175.057 174.900 0.043 0.000 1.024 235 G CA 0.273 45.395 45.100 0.037 0.000 0.755 235 G HN 0.160 nan 8.290 nan 0.000 0.507 236 K N -0.451 119.964 120.400 0.024 0.000 2.136 236 K HA 0.251 4.570 4.320 -0.002 0.000 0.237 236 K C 1.908 178.528 176.600 0.033 0.000 1.048 236 K CA 0.233 56.533 56.287 0.022 0.000 0.880 236 K CB 0.182 32.686 32.500 0.007 0.000 1.105 236 K HN 0.463 nan 8.250 nan 0.000 0.507 237 Q N 0.344 120.158 119.800 0.024 0.000 2.436 237 Q HA -0.008 4.331 4.340 -0.002 0.000 0.209 237 Q C 0.194 176.197 176.000 0.004 0.000 0.965 237 Q CA 0.781 56.605 55.803 0.036 0.000 0.910 237 Q CB -0.193 28.535 28.738 -0.017 0.000 0.980 237 Q HN 0.424 nan 8.270 nan 0.000 0.491 238 I N 2.858 123.406 120.570 -0.036 0.000 2.436 238 I HA -0.045 4.124 4.170 -0.002 0.000 0.289 238 I C 0.870 176.888 176.117 -0.166 0.000 1.083 238 I CA -0.338 60.901 61.300 -0.103 0.000 1.372 238 I CB 1.470 39.433 38.000 -0.062 0.000 1.408 238 I HN 0.101 nan 8.210 nan 0.000 0.516 239 V N 3.070 122.766 119.914 -0.363 0.000 3.605 239 V HA 0.652 4.771 4.120 -0.002 0.000 0.284 239 V C 0.525 176.421 176.094 -0.331 0.000 1.386 239 V CA 0.291 62.341 62.300 -0.416 0.000 1.053 239 V CB 0.050 31.379 31.823 -0.823 0.000 0.857 239 V HN 0.723 nan 8.190 nan 0.000 0.436 240 A N -0.935 121.718 122.820 -0.278 0.000 2.605 240 A HA 0.810 5.129 4.320 -0.002 0.000 0.294 240 A C -0.594 176.974 177.584 -0.027 0.000 1.062 240 A CA 0.304 52.264 52.037 -0.128 0.000 0.682 240 A CB 1.675 20.710 19.000 0.060 0.000 1.278 240 A HN 0.351 nan 8.150 nan 0.000 0.410 241 T N 0.077 114.597 114.554 -0.056 0.000 2.671 241 T HA 0.632 4.981 4.350 -0.002 0.000 0.300 241 T C -1.790 172.821 174.700 -0.149 0.000 1.238 241 T CA -0.381 61.697 62.100 -0.038 0.000 1.020 241 T CB 1.005 69.843 68.868 -0.051 0.000 1.503 241 T HN 0.705 nan 8.240 nan 0.000 0.497 242 I N 2.991 123.397 120.570 -0.273 0.000 2.410 242 I HA 0.394 4.563 4.170 -0.002 0.000 0.286 242 I C -0.002 175.862 176.117 -0.421 0.000 1.009 242 I CA -0.669 60.332 61.300 -0.498 0.000 1.111 242 I CB 1.270 38.593 38.000 -1.129 0.000 1.262 242 I HN 0.779 nan 8.210 nan 0.000 0.443 243 M N 6.661 126.077 119.600 -0.307 0.000 2.162 243 M HA 0.242 4.721 4.480 -0.002 0.000 0.356 243 M C -0.218 175.861 176.300 -0.369 0.000 1.303 243 M CA 0.137 55.242 55.300 -0.324 0.000 1.116 243 M CB 0.583 32.970 32.600 -0.355 0.000 1.632 243 M HN 0.532 nan 8.290 nan 0.000 0.469 244 Q N 3.299 122.928 119.800 -0.285 0.000 2.180 244 Q HA 0.400 4.739 4.340 -0.002 0.000 0.241 244 Q C -1.408 174.295 176.000 -0.494 0.000 0.970 244 Q CA -0.402 55.320 55.803 -0.135 0.000 0.919 244 Q CB 1.525 30.396 28.738 0.220 0.000 1.222 244 Q HN 0.732 nan 8.270 nan 0.000 0.482 245 F N 1.249 121.252 119.950 0.088 0.000 2.471 245 F HA 0.247 4.773 4.527 -0.001 0.000 0.318 245 F C -1.633 174.139 175.800 -0.047 0.000 1.308 245 F CA -1.638 56.369 58.000 0.011 0.000 1.162 245 F CB 0.936 39.939 39.000 0.005 0.000 1.383 245 F HN 0.421 nan 8.300 nan 0.000 0.552 246 P HA -0.182 nan 4.420 nan 0.000 0.217 246 P C 1.165 178.345 177.300 -0.200 0.000 1.150 246 P CA 1.506 64.448 63.100 -0.263 0.000 0.832 246 P CB 0.353 31.537 31.700 -0.861 0.000 0.787 247 K N -0.234 120.080 120.400 -0.145 0.000 2.097 247 K HA -0.051 4.269 4.320 -0.002 0.000 0.206 247 K C 2.316 178.882 176.600 -0.056 0.000 1.049 247 K CA 1.076 57.302 56.287 -0.102 0.000 0.933 247 K CB -0.548 31.912 32.500 -0.066 0.000 0.717 247 K HN 0.185 nan 8.250 nan 0.000 0.442 248 L N 0.395 121.617 121.223 -0.002 0.000 2.093 248 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 248 L C 2.507 179.340 176.870 -0.062 0.000 1.085 248 L CA 0.966 55.793 54.840 -0.021 0.000 0.755 248 L CB -0.416 41.643 42.059 0.002 0.000 0.904 248 L HN 0.236 nan 8.230 nan 0.000 0.435 249 M N -0.267 119.308 119.600 -0.041 0.000 2.086 249 M HA -0.168 4.311 4.480 -0.002 0.000 0.261 249 M C 2.615 178.859 176.300 -0.093 0.000 1.067 249 M CA 1.879 57.140 55.300 -0.065 0.000 1.116 249 M CB -0.578 32.021 32.600 -0.001 0.000 1.348 249 M HN 0.316 nan 8.290 nan 0.000 0.407 250 A N 0.705 123.471 122.820 -0.089 0.000 1.902 250 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 250 A C 2.171 179.700 177.584 -0.092 0.000 1.181 250 A CA 1.614 53.600 52.037 -0.084 0.000 0.623 250 A CB -0.633 18.308 19.000 -0.098 0.000 0.818 250 A HN 0.445 nan 8.150 nan 0.000 0.443 251 R N -1.296 119.148 120.500 -0.093 0.000 2.092 251 R HA -0.034 4.305 4.340 -0.002 0.000 0.231 251 R C 2.063 178.286 176.300 -0.129 0.000 1.119 251 R CA 1.177 57.224 56.100 -0.088 0.000 0.970 251 R CB -0.479 29.783 30.300 -0.062 0.000 0.864 251 R HN 0.468 nan 8.270 nan 0.000 0.440 252 L N 0.878 121.987 121.223 -0.190 0.000 2.046 252 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 252 L C 2.253 178.879 176.870 -0.405 0.000 1.077 252 L CA 1.853 56.485 54.840 -0.347 0.000 0.747 252 L CB -0.587 41.188 42.059 -0.474 0.000 0.896 252 L HN 0.123 nan 8.230 nan 0.000 0.432 253 A N -1.297 121.354 122.820 -0.281 0.000 1.902 253 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 253 A C 2.253 179.644 177.584 -0.321 0.000 1.181 253 A CA 2.007 53.910 52.037 -0.224 0.000 0.623 253 A CB -1.046 17.919 19.000 -0.059 0.000 0.818 253 A HN 0.300 nan 8.150 nan 0.000 0.443 254 V N -0.089 119.694 119.914 -0.219 0.000 2.358 254 V HA -0.252 3.868 4.120 -0.002 0.000 0.246 254 V C 2.387 178.365 176.094 -0.192 0.000 1.047 254 V CA 2.274 64.443 62.300 -0.219 0.000 1.035 254 V CB -0.857 30.889 31.823 -0.128 0.000 0.658 254 V HN 0.642 nan 8.190 nan 0.000 0.452 255 E N -0.940 119.205 120.200 -0.093 0.000 2.077 255 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 255 E C 2.068 178.774 176.600 0.178 0.000 0.989 255 E CA 1.704 58.135 56.400 0.052 0.000 0.800 255 E CB -0.190 29.566 29.700 0.094 0.000 0.746 255 E HN 0.654 nan 8.360 nan 0.000 0.452 256 W N 0.591 121.758 121.300 -0.221 0.000 2.388 256 W HA 0.039 4.698 4.660 -0.001 0.000 0.294 256 W C 2.444 178.595 176.519 -0.613 0.000 1.212 256 W CA 0.775 57.969 57.345 -0.251 0.000 1.271 256 W CB -0.989 28.310 29.460 -0.269 0.000 1.126 256 W HN 0.093 nan 8.180 nan 0.000 0.535 257 A N 0.103 122.387 122.820 -0.893 0.000 1.902 257 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 257 A C 1.846 179.330 177.584 -0.167 0.000 1.181 257 A CA 2.300 53.855 52.037 -0.804 0.000 0.623 257 A CB -1.031 17.529 19.000 -0.733 0.000 0.818 257 A HN 0.249 nan 8.150 nan 0.000 0.443 258 D N -0.665 119.664 120.400 -0.118 0.000 2.097 258 D HA -0.186 4.453 4.640 -0.002 0.000 0.195 258 D C 2.125 178.541 176.300 0.193 0.000 0.989 258 D CA 1.810 55.865 54.000 0.091 0.000 0.827 258 D CB -0.303 40.589 40.800 0.153 0.000 0.966 258 D HN 0.593 nan 8.370 nan 0.000 0.456 259 Q N -1.317 118.605 119.800 0.204 0.000 2.096 259 Q HA -0.211 4.128 4.340 -0.002 0.000 0.204 259 Q C 2.033 178.218 176.000 0.308 0.000 0.982 259 Q CA 1.435 57.381 55.803 0.239 0.000 0.850 259 Q CB -0.356 28.540 28.738 0.263 0.000 0.901 259 Q HN 0.485 nan 8.270 nan 0.000 0.422 260 Y N 1.147 121.626 120.300 0.298 0.000 2.145 260 Y HA -0.198 4.351 4.550 -0.001 0.000 0.286 260 Y C 1.786 177.813 175.900 0.211 0.000 1.145 260 Y CA 1.374 59.675 58.100 0.336 0.000 1.148 260 Y CB -0.108 38.575 38.460 0.371 0.000 0.981 260 Y HN 0.011 nan 8.280 nan 0.000 0.507 261 L N -0.179 121.282 121.223 0.396 0.000 2.275 261 L HA -0.142 4.198 4.340 -0.002 0.000 0.215 261 L C 2.016 178.982 176.870 0.161 0.000 1.119 261 L CA 1.091 56.107 54.840 0.293 0.000 0.790 261 L CB -0.344 41.904 42.059 0.316 0.000 0.919 261 L HN 0.133 nan 8.230 nan 0.000 0.443 262 R N -0.330 120.254 120.500 0.140 0.000 2.310 262 R HA 0.137 4.476 4.340 -0.002 0.000 0.202 262 R C 1.168 177.480 176.300 0.020 0.000 0.933 262 R CA 0.596 56.744 56.100 0.081 0.000 1.054 262 R CB 0.392 30.747 30.300 0.091 0.000 0.985 262 R HN 0.407 nan 8.270 nan 0.000 0.489 263 G N 0.993 109.778 108.800 -0.024 0.000 2.227 263 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.168 263 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.168 263 G C -0.292 174.531 174.900 -0.128 0.000 1.006 263 G CA -0.458 44.587 45.100 -0.092 0.000 0.684 263 G HN 0.267 nan 8.290 nan 0.000 0.489 264 E N 0.783 120.930 120.200 -0.088 0.000 2.316 264 E HA 0.627 4.976 4.350 -0.002 0.000 0.275 264 E C 1.351 177.881 176.600 -0.118 0.000 1.029 264 E CA -0.327 55.986 56.400 -0.145 0.000 0.871 264 E CB 0.427 30.015 29.700 -0.186 0.000 1.022 264 E HN 0.168 nan 8.360 nan 0.000 0.418 265 R N 2.289 122.684 120.500 -0.175 0.000 2.487 265 R HA 0.149 4.488 4.340 -0.002 0.000 0.272 265 R C -0.167 176.105 176.300 -0.046 0.000 0.928 265 R CA -0.048 56.033 56.100 -0.032 0.000 1.077 265 R CB 0.396 30.662 30.300 -0.057 0.000 1.265 265 R HN 0.367 nan 8.270 nan 0.000 0.537 266 S N 1.227 116.730 115.700 -0.328 0.000 2.466 266 S HA 0.562 5.031 4.470 -0.002 0.000 0.313 266 S C -1.129 173.136 174.600 -0.558 0.000 1.078 266 S CA -0.419 57.603 58.200 -0.296 0.000 1.115 266 S CB -0.214 62.836 63.200 -0.250 0.000 1.006 266 S HN 0.027 nan 8.310 nan 0.000 0.487 267 F N 4.411 124.305 119.950 -0.093 0.000 2.565 267 F HA 0.524 5.050 4.527 -0.001 0.000 0.313 267 F C -1.887 173.897 175.800 -0.027 0.000 1.091 267 F CA -1.930 55.972 58.000 -0.164 0.000 0.915 267 F CB 1.399 40.331 39.000 -0.114 0.000 1.208 267 F HN 0.356 nan 8.300 nan 0.000 0.453 268 P HA 0.177 nan 4.420 nan 0.000 0.271 268 P C -0.079 177.369 177.300 0.247 0.000 1.216 268 P CA -0.114 63.105 63.100 0.199 0.000 0.776 268 P CB 1.314 33.133 31.700 0.199 0.000 0.881 269 E N 0.680 120.978 120.200 0.162 0.000 2.158 269 E HA 0.011 4.360 4.350 -0.002 0.000 0.191 269 E C 0.317 176.989 176.600 0.119 0.000 0.982 269 E CA 0.737 57.218 56.400 0.136 0.000 0.823 269 E CB 0.150 29.906 29.700 0.094 0.000 0.766 269 E HN 0.378 nan 8.360 nan 0.000 0.468 270 I N 1.666 122.291 120.570 0.092 0.000 2.389 270 I HA 0.189 4.358 4.170 -0.002 0.000 0.288 270 I C -0.574 175.529 176.117 -0.024 0.000 0.999 270 I CA -0.572 60.733 61.300 0.009 0.000 1.129 270 I CB 1.764 39.782 38.000 0.030 0.000 1.288 270 I HN -0.281 nan 8.210 nan 0.000 0.444 271 V N 8.319 128.147 119.914 -0.143 0.000 2.327 271 V HA 0.284 4.403 4.120 -0.002 0.000 0.272 271 V C -2.368 173.596 176.094 -0.217 0.000 1.019 271 V CA -1.504 60.744 62.300 -0.086 0.000 0.814 271 V CB 1.429 33.235 31.823 -0.029 0.000 1.040 271 V HN 0.533 nan 8.190 nan 0.000 0.440 272 P HA 0.256 nan 4.420 nan 0.000 0.276 272 P C -0.384 176.919 177.300 0.004 0.000 1.243 272 P CA 0.031 63.090 63.100 -0.069 0.000 0.768 272 P CB 1.314 33.031 31.700 0.028 0.000 0.856 273 V N 3.707 123.650 119.914 0.049 0.000 2.439 273 V HA 0.239 4.358 4.120 -0.002 0.000 0.282 273 V C 1.181 177.379 176.094 0.173 0.000 1.039 273 V CA -0.230 62.116 62.300 0.077 0.000 0.913 273 V CB 1.370 33.236 31.823 0.072 0.000 0.983 273 V HN 0.544 nan 8.190 nan 0.000 0.460 274 T N 3.826 118.472 114.554 0.152 0.000 2.748 274 T HA 0.472 4.821 4.350 -0.002 0.000 0.304 274 T C -0.273 174.642 174.700 0.358 0.000 1.041 274 T CA 0.010 62.256 62.100 0.242 0.000 1.033 274 T CB 0.902 69.864 68.868 0.158 0.000 0.995 274 T HN 0.839 nan 8.240 nan 0.000 0.536 275 V N 0.067 120.218 119.914 0.395 0.000 3.160 275 V HA 0.814 4.933 4.120 -0.002 0.000 0.310 275 V C -1.099 175.132 176.094 0.229 0.000 1.181 275 V CA -0.984 61.506 62.300 0.317 0.000 1.047 275 V CB 2.129 34.023 31.823 0.117 0.000 1.068 275 V HN 0.918 nan 8.190 nan 0.000 0.441 276 E N 0.905 121.172 120.200 0.113 0.000 2.293 276 E HA 0.542 4.891 4.350 -0.002 0.000 0.270 276 E C -1.601 174.934 176.600 -0.109 0.000 0.879 276 E CA -0.955 55.471 56.400 0.042 0.000 0.756 276 E CB 2.827 32.621 29.700 0.157 0.000 1.208 276 E HN 0.769 nan 8.360 nan 0.000 0.428 277 L N 2.645 123.785 121.223 -0.138 0.000 2.416 277 L HA 0.229 4.568 4.340 -0.002 0.000 0.272 277 L C -1.131 175.630 176.870 -0.182 0.000 1.161 277 L CA 0.028 54.752 54.840 -0.193 0.000 0.845 277 L CB 0.928 42.862 42.059 -0.208 0.000 1.119 277 L HN 0.276 nan 8.230 nan 0.000 0.464 278 V N 4.589 124.378 119.914 -0.208 0.000 2.540 278 V HA 0.719 4.838 4.120 -0.002 0.000 0.302 278 V C 0.158 176.096 176.094 -0.259 0.000 1.035 278 V CA 0.013 62.200 62.300 -0.189 0.000 0.873 278 V CB 1.635 33.371 31.823 -0.144 0.000 0.992 278 V HN 1.016 nan 8.190 nan 0.000 0.428 279 T N 1.354 115.749 114.554 -0.266 0.000 2.804 279 T HA 0.466 4.816 4.350 -0.002 0.000 0.290 279 T C 0.919 175.541 174.700 -0.129 0.000 1.099 279 T CA -0.754 61.159 62.100 -0.312 0.000 1.011 279 T CB 1.726 70.249 68.868 -0.575 0.000 1.291 279 T HN 0.349 nan 8.240 nan 0.000 0.523 280 R N 0.415 120.890 120.500 -0.041 0.000 2.133 280 R HA -0.071 4.268 4.340 -0.002 0.000 0.247 280 R C 0.322 176.631 176.300 0.014 0.000 1.151 280 R CA 1.743 57.855 56.100 0.019 0.000 0.971 280 R CB -0.306 30.055 30.300 0.102 0.000 0.866 280 R HN 0.656 nan 8.270 nan 0.000 0.447 281 E N 0.000 120.209 120.200 0.016 0.000 2.725 281 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 281 E CA 0.000 56.404 56.400 0.007 0.000 0.976 281 E CB 0.000 29.715 29.700 0.025 0.000 0.812 281 E HN 0.000 nan 8.360 nan 0.000 0.440