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 2vl6_1_A DATA FIRST_RESID 7 DATA SEQUENCE QIDYRDVFIE FLTTFKGNNN QNKYIERINE LVAYRKKSLI IEFSDVLSFN DATA SEQUENCE ENLAYEIINN TKIILPILEG ALYDHILQLD PTYQRDIEKV HVRIVGIPRV DATA SEQUENCE IELRKIRSTD IGKLITIDGI LVKVTPVKER IYKATYKHIH PDCMQEFEWP DATA SEQUENCE EDEEMPEVLE MPTICPKCGK PGQFRLIPEK TKLIDWQKAV IQERPEEVPS DATA SEQUENCE GQLPRQLEII LEDDLVDSAR PGDRVKVTGI LDIKQDSPVK RGSRAVFDIY DATA SEQUENCE MKVSSIEVS 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.948 176.000 -0.087 0.000 1.003 7 Q CA 0.000 55.782 55.803 -0.036 0.000 1.022 7 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 8 I N 0.214 120.683 120.570 -0.169 0.000 2.478 8 I HA 0.585 4.754 4.170 -0.001 0.000 0.287 8 I C -1.130 174.694 176.117 -0.488 0.000 1.042 8 I CA -0.932 60.186 61.300 -0.303 0.000 1.067 8 I CB 2.044 39.834 38.000 -0.350 0.000 1.233 8 I HN 0.019 nan 8.210 nan 0.000 0.431 9 D N 5.453 125.687 120.400 -0.277 0.000 2.342 9 D HA 0.056 4.696 4.640 -0.001 0.000 0.260 9 D C 0.241 176.443 176.300 -0.163 0.000 1.278 9 D CA 0.358 54.264 54.000 -0.158 0.000 0.910 9 D CB 0.544 41.317 40.800 -0.045 0.000 1.079 9 D HN 0.632 nan 8.370 nan 0.000 0.496 10 Y N 3.082 123.413 120.300 0.052 0.000 2.516 10 Y HA 0.001 4.550 4.550 -0.001 0.000 0.291 10 Y C 2.420 178.390 175.900 0.116 0.000 1.131 10 Y CA 0.220 58.360 58.100 0.066 0.000 1.281 10 Y CB 0.215 38.686 38.460 0.019 0.000 1.013 10 Y HN 0.319 nan 8.280 nan 0.000 0.554 11 R N 0.375 121.008 120.500 0.221 0.000 2.070 11 R HA -0.170 4.169 4.340 -0.001 0.000 0.232 11 R C 1.555 177.985 176.300 0.217 0.000 1.138 11 R CA 1.795 58.028 56.100 0.222 0.000 0.936 11 R CB -0.550 29.844 30.300 0.156 0.000 0.839 11 R HN 0.284 nan 8.270 nan 0.000 0.429 12 D N 0.465 120.951 120.400 0.144 0.000 2.126 12 D HA -0.165 4.474 4.640 -0.001 0.000 0.190 12 D C 2.019 178.416 176.300 0.163 0.000 1.001 12 D CA 1.413 55.486 54.000 0.120 0.000 0.841 12 D CB -0.467 40.380 40.800 0.078 0.000 0.949 12 D HN 0.044 nan 8.370 nan 0.000 0.446 13 V N 0.441 120.480 119.914 0.209 0.000 2.343 13 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 13 V C 2.170 178.476 176.094 0.352 0.000 1.051 13 V CA 1.401 63.886 62.300 0.309 0.000 1.036 13 V CB -0.693 31.317 31.823 0.313 0.000 0.654 13 V HN 0.144 nan 8.190 nan 0.000 0.451 14 F N 0.337 120.374 119.950 0.145 0.000 2.102 14 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 14 F C 2.224 178.050 175.800 0.043 0.000 1.105 14 F CA 1.756 59.812 58.000 0.094 0.000 1.239 14 F CB -0.017 39.019 39.000 0.060 0.000 0.991 14 F HN 0.027 nan 8.300 nan 0.000 0.474 15 I N 0.253 120.797 120.570 -0.044 0.000 2.226 15 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 15 I C 2.469 178.457 176.117 -0.215 0.000 1.100 15 I CA 1.566 62.733 61.300 -0.222 0.000 1.374 15 I CB -0.605 37.369 38.000 -0.043 0.000 1.057 15 I HN 0.248 nan 8.210 nan 0.000 0.413 16 E N 0.763 120.929 120.200 -0.056 0.000 2.058 16 E HA -0.286 4.064 4.350 -0.001 0.000 0.194 16 E C 2.188 178.624 176.600 -0.273 0.000 0.997 16 E CA 1.696 58.073 56.400 -0.038 0.000 0.801 16 E CB -0.162 29.643 29.700 0.175 0.000 0.746 16 E HN 0.414 nan 8.360 nan 0.000 0.450 17 F N 1.536 121.128 119.950 -0.596 0.000 2.065 17 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 17 F C 1.994 177.378 175.800 -0.693 0.000 1.112 17 F CA 1.624 58.952 58.000 -1.120 0.000 1.212 17 F CB -0.512 37.973 39.000 -0.858 0.000 0.975 17 F HN -0.024 nan 8.300 nan 0.000 0.476 18 L N 0.011 120.660 121.223 -0.956 0.000 2.191 18 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 18 L C 2.479 179.045 176.870 -0.507 0.000 1.103 18 L CA 1.732 56.031 54.840 -0.901 0.000 0.769 18 L CB -1.137 40.442 42.059 -0.799 0.000 0.908 18 L HN 0.451 nan 8.230 nan 0.000 0.438 19 T N -5.399 108.915 114.554 -0.400 0.000 3.031 19 T HA -0.055 4.294 4.350 -0.001 0.000 0.254 19 T C 1.780 176.384 174.700 -0.160 0.000 1.060 19 T CA 0.927 62.897 62.100 -0.216 0.000 1.135 19 T CB -0.264 68.525 68.868 -0.131 0.000 0.896 19 T HN 0.385 nan 8.240 nan 0.000 0.472 20 T N -0.889 113.549 114.554 -0.193 0.000 3.021 20 T HA 0.278 4.627 4.350 -0.001 0.000 0.245 20 T C 0.595 175.250 174.700 -0.073 0.000 1.028 20 T CA -0.577 61.474 62.100 -0.082 0.000 1.139 20 T CB -1.040 67.855 68.868 0.045 0.000 0.884 20 T HN 0.300 nan 8.240 nan 0.000 0.457 21 F N 3.387 123.138 119.950 -0.333 0.000 2.580 21 F HA 0.135 4.661 4.527 -0.001 0.000 0.398 21 F C 1.331 177.078 175.800 -0.088 0.000 1.023 21 F CA -0.283 57.597 58.000 -0.200 0.000 1.188 21 F CB 0.559 39.307 39.000 -0.419 0.000 1.005 21 F HN -0.128 nan 8.300 nan 0.000 0.546 22 K N 4.314 124.274 120.400 -0.733 0.000 1.997 22 K HA 0.375 4.694 4.320 -0.001 0.000 0.212 22 K C 1.208 177.456 176.600 -0.587 0.000 1.033 22 K CA 1.033 57.019 56.287 -0.503 0.000 0.950 22 K CB -0.961 31.332 32.500 -0.345 0.000 0.751 22 K HN 0.959 nan 8.250 nan 0.000 0.444 23 G N 0.083 108.396 108.800 -0.813 0.000 2.358 23 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.198 23 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.198 23 G C 0.269 175.083 174.900 -0.143 0.000 1.220 23 G CA 0.101 45.004 45.100 -0.328 0.000 1.187 23 G HN 0.225 nan 8.290 nan 0.000 0.544 24 N N 1.557 120.233 118.700 -0.040 0.000 2.220 24 N HA 0.036 4.776 4.740 -0.001 0.000 0.182 24 N C 1.533 177.020 175.510 -0.038 0.000 1.023 24 N CA 1.516 54.554 53.050 -0.021 0.000 0.856 24 N CB -0.085 38.407 38.487 0.009 0.000 0.997 24 N HN 0.643 nan 8.380 nan 0.000 0.429 25 N N 0.222 118.895 118.700 -0.046 0.000 2.321 25 N HA 0.090 4.829 4.740 -0.001 0.000 0.242 25 N C -0.882 174.595 175.510 -0.055 0.000 1.141 25 N CA -0.057 52.967 53.050 -0.043 0.000 0.864 25 N CB -0.469 37.999 38.487 -0.032 0.000 1.100 25 N HN 0.173 nan 8.380 nan 0.000 0.510 26 N N 0.590 119.243 118.700 -0.078 0.000 2.725 26 N HA -0.197 4.542 4.740 -0.001 0.000 0.249 26 N C -0.138 175.324 175.510 -0.079 0.000 1.103 26 N CA 0.555 53.553 53.050 -0.086 0.000 0.707 26 N CB -0.423 38.026 38.487 -0.063 0.000 1.043 26 N HN 0.657 nan 8.380 nan 0.000 0.553 27 Q N 0.627 120.377 119.800 -0.083 0.000 2.239 27 Q HA 0.288 4.627 4.340 -0.001 0.000 0.193 27 Q C -0.392 175.556 176.000 -0.087 0.000 1.004 27 Q CA 0.035 55.794 55.803 -0.073 0.000 1.040 27 Q CB 0.500 29.200 28.738 -0.063 0.000 1.149 27 Q HN 0.098 nan 8.270 nan 0.000 0.535 28 N N 0.660 119.316 118.700 -0.074 0.000 2.813 28 N HA 0.142 4.882 4.740 -0.001 0.000 0.282 28 N C -0.703 174.762 175.510 -0.074 0.000 1.748 28 N CA -0.233 52.776 53.050 -0.069 0.000 0.860 28 N CB 1.044 39.494 38.487 -0.062 0.000 1.204 28 N HN 0.500 nan 8.380 nan 0.000 0.490 29 K N 0.464 120.803 120.400 -0.102 0.000 2.586 29 K HA -0.170 4.149 4.320 -0.001 0.000 0.280 29 K C -0.006 176.430 176.600 -0.273 0.000 0.972 29 K CA 1.117 57.251 56.287 -0.256 0.000 1.040 29 K CB 0.433 32.750 32.500 -0.305 0.000 0.870 29 K HN 0.430 nan 8.250 nan 0.000 0.497 30 Y N -0.172 120.076 120.300 -0.086 0.000 2.722 30 Y HA -0.422 4.127 4.550 -0.001 0.000 0.475 30 Y C 1.546 177.348 175.900 -0.164 0.000 1.282 30 Y CA 1.144 59.144 58.100 -0.166 0.000 2.549 30 Y CB -1.575 36.686 38.460 -0.332 0.000 1.072 30 Y HN 0.518 nan 8.280 nan 0.000 0.557 31 I N 1.002 121.560 120.570 -0.020 0.000 2.179 31 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 31 I C 2.427 178.518 176.117 -0.043 0.000 1.088 31 I CA 2.208 63.481 61.300 -0.044 0.000 1.357 31 I CB -0.329 37.642 38.000 -0.048 0.000 1.051 31 I HN 0.438 nan 8.210 nan 0.000 0.409 32 E N 1.129 121.295 120.200 -0.058 0.000 2.058 32 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 32 E C 2.409 178.978 176.600 -0.052 0.000 0.997 32 E CA 1.252 57.617 56.400 -0.059 0.000 0.801 32 E CB 0.044 29.703 29.700 -0.069 0.000 0.746 32 E HN 0.321 nan 8.360 nan 0.000 0.450 33 R N 0.002 120.468 120.500 -0.057 0.000 2.091 33 R HA -0.132 4.208 4.340 -0.001 0.000 0.238 33 R C 2.506 178.807 176.300 0.001 0.000 1.136 33 R CA 1.591 57.679 56.100 -0.019 0.000 0.959 33 R CB -0.350 29.947 30.300 -0.005 0.000 0.856 33 R HN 0.320 nan 8.270 nan 0.000 0.437 34 I N 1.249 121.814 120.570 -0.008 0.000 2.315 34 I HA -0.260 3.910 4.170 -0.001 0.000 0.248 34 I C 1.698 177.774 176.117 -0.067 0.000 1.117 34 I CA 0.907 62.189 61.300 -0.029 0.000 1.404 34 I CB -0.333 37.648 38.000 -0.033 0.000 1.071 34 I HN 0.150 nan 8.210 nan 0.000 0.419 35 N N 1.092 119.750 118.700 -0.069 0.000 2.069 35 N HA -0.205 4.535 4.740 -0.001 0.000 0.191 35 N C 1.695 177.112 175.510 -0.156 0.000 1.031 35 N CA 1.450 54.438 53.050 -0.105 0.000 0.852 35 N CB -0.369 38.064 38.487 -0.089 0.000 1.018 35 N HN 0.468 nan 8.380 nan 0.000 0.423 36 E N 0.747 120.876 120.200 -0.118 0.000 2.110 36 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 36 E C 2.073 178.611 176.600 -0.104 0.000 0.988 36 E CA 0.383 56.699 56.400 -0.141 0.000 0.804 36 E CB -0.162 29.570 29.700 0.052 0.000 0.745 36 E HN 0.280 nan 8.360 nan 0.000 0.458 37 L N 0.752 121.961 121.223 -0.023 0.000 2.046 37 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 37 L C 2.284 179.151 176.870 -0.006 0.000 1.077 37 L CA 1.053 55.911 54.840 0.031 0.000 0.747 37 L CB -0.031 42.038 42.059 0.016 0.000 0.896 37 L HN -0.006 nan 8.230 nan 0.000 0.432 38 V N 0.001 119.838 119.914 -0.129 0.000 2.283 38 V HA -0.227 3.893 4.120 -0.001 0.000 0.243 38 V C 2.807 178.861 176.094 -0.066 0.000 1.039 38 V CA 1.549 63.770 62.300 -0.132 0.000 1.016 38 V CB -1.087 30.621 31.823 -0.192 0.000 0.650 38 V HN 0.576 nan 8.190 nan 0.000 0.449 39 A N -0.976 121.706 122.820 -0.231 0.000 1.958 39 A HA -0.251 4.068 4.320 -0.001 0.000 0.221 39 A C 1.919 179.329 177.584 -0.290 0.000 1.178 39 A CA 2.155 53.970 52.037 -0.370 0.000 0.642 39 A CB -0.729 17.850 19.000 -0.701 0.000 0.816 39 A HN 0.722 nan 8.150 nan 0.000 0.453 40 Y N -2.548 117.798 120.300 0.076 0.000 2.507 40 Y HA 0.222 4.771 4.550 -0.001 0.000 0.254 40 Y C 0.573 176.541 175.900 0.113 0.000 1.171 40 Y CA -0.560 57.587 58.100 0.079 0.000 1.238 40 Y CB 0.658 39.156 38.460 0.062 0.000 1.148 40 Y HN 0.121 nan 8.280 nan 0.000 0.525 41 R N 0.727 121.389 120.500 0.269 0.000 3.610 41 R HA -0.207 4.132 4.340 -0.001 0.000 0.274 41 R C -0.510 175.956 176.300 0.276 0.000 1.123 41 R CA 0.324 56.605 56.100 0.302 0.000 0.747 41 R CB -2.265 28.134 30.300 0.164 0.000 1.149 41 R HN 0.445 nan 8.270 nan 0.000 0.471 42 K N 1.242 121.818 120.400 0.294 0.000 2.138 42 K HA 0.114 4.433 4.320 -0.001 0.000 0.251 42 K C 1.280 178.057 176.600 0.295 0.000 1.015 42 K CA 0.063 56.497 56.287 0.245 0.000 0.917 42 K CB 0.433 33.064 32.500 0.219 0.000 1.021 42 K HN 0.246 nan 8.250 nan 0.000 0.485 43 K N -0.462 120.088 120.400 0.251 0.000 2.676 43 K HA 0.258 4.577 4.320 -0.001 0.000 0.205 43 K C -0.748 176.032 176.600 0.299 0.000 1.084 43 K CA -0.412 56.057 56.287 0.303 0.000 1.057 43 K CB 0.857 33.505 32.500 0.247 0.000 0.791 43 K HN 0.167 nan 8.250 nan 0.000 0.484 44 S N 1.217 117.062 115.700 0.243 0.000 2.546 44 S HA 0.406 4.876 4.470 -0.001 0.000 0.272 44 S C -1.803 172.906 174.600 0.182 0.000 1.140 44 S CA -0.870 57.465 58.200 0.225 0.000 0.920 44 S CB 1.775 65.074 63.200 0.164 0.000 1.083 44 S HN 0.343 nan 8.310 nan 0.000 0.476 45 L N 3.778 125.111 121.223 0.184 0.000 2.287 45 L HA 0.642 4.981 4.340 -0.001 0.000 0.287 45 L C -1.207 175.772 176.870 0.181 0.000 1.022 45 L CA -0.355 54.590 54.840 0.175 0.000 0.814 45 L CB 0.626 42.793 42.059 0.180 0.000 1.217 45 L HN 0.668 nan 8.230 nan 0.000 0.420 46 I N 6.945 127.620 120.570 0.175 0.000 2.312 46 I HA 0.298 4.467 4.170 -0.001 0.000 0.291 46 I C 0.031 176.311 176.117 0.272 0.000 1.031 46 I CA -0.290 61.115 61.300 0.174 0.000 1.293 46 I CB 0.647 38.724 38.000 0.127 0.000 1.403 46 I HN 0.585 nan 8.210 nan 0.000 0.484 47 I N 3.403 124.129 120.570 0.261 0.000 2.404 47 I HA 0.474 4.644 4.170 -0.001 0.000 0.293 47 I C -0.162 176.102 176.117 0.244 0.000 0.992 47 I CA -0.625 60.874 61.300 0.331 0.000 1.149 47 I CB 1.556 39.657 38.000 0.168 0.000 1.315 47 I HN 0.401 nan 8.210 nan 0.000 0.446 48 E N 4.779 125.164 120.200 0.308 0.000 2.257 48 E HA 0.031 4.380 4.350 -0.001 0.000 0.278 48 E C 0.154 176.835 176.600 0.135 0.000 1.049 48 E CA 0.061 56.586 56.400 0.208 0.000 0.876 48 E CB 1.282 31.102 29.700 0.200 0.000 1.035 48 E HN 0.781 nan 8.360 nan 0.000 0.419 49 F N 3.942 123.902 119.950 0.016 0.000 2.069 49 F HA -0.309 4.218 4.527 -0.001 0.000 0.298 49 F C 2.443 178.223 175.800 -0.033 0.000 1.113 49 F CA 2.271 60.250 58.000 -0.035 0.000 1.214 49 F CB -0.266 38.713 39.000 -0.034 0.000 0.978 49 F HN 0.499 nan 8.300 nan 0.000 0.474 50 S N -0.393 115.367 115.700 0.099 0.000 2.420 50 S HA -0.249 4.220 4.470 -0.001 0.000 0.237 50 S C 1.685 176.240 174.600 -0.075 0.000 1.023 50 S CA 1.628 59.846 58.200 0.028 0.000 0.991 50 S CB -0.843 62.446 63.200 0.148 0.000 0.792 50 S HN 0.496 nan 8.310 nan 0.000 0.488 51 D N 1.571 121.909 120.400 -0.103 0.000 2.084 51 D HA -0.012 4.627 4.640 -0.001 0.000 0.196 51 D C 2.201 178.316 176.300 -0.308 0.000 0.985 51 D CA 1.242 55.111 54.000 -0.217 0.000 0.826 51 D CB -0.706 39.889 40.800 -0.340 0.000 0.978 51 D HN 0.351 nan 8.370 nan 0.000 0.456 52 V N 1.213 120.788 119.914 -0.565 0.000 2.231 52 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 52 V C 2.562 178.394 176.094 -0.437 0.000 1.054 52 V CA 1.470 63.293 62.300 -0.794 0.000 1.015 52 V CB -0.740 30.571 31.823 -0.854 0.000 0.638 52 V HN 0.142 nan 8.190 nan 0.000 0.444 53 L N 0.740 121.624 121.223 -0.565 0.000 2.021 53 L HA -0.241 4.099 4.340 -0.001 0.000 0.215 53 L C 2.736 179.547 176.870 -0.097 0.000 1.074 53 L CA 2.646 57.283 54.840 -0.338 0.000 0.760 53 L CB -0.922 40.937 42.059 -0.334 0.000 0.889 53 L HN 0.458 nan 8.230 nan 0.000 0.433 54 S N -1.168 114.521 115.700 -0.019 0.000 2.359 54 S HA -0.322 4.147 4.470 -0.001 0.000 0.223 54 S C 2.111 176.825 174.600 0.191 0.000 1.039 54 S CA 1.857 60.132 58.200 0.125 0.000 1.042 54 S CB -0.908 62.438 63.200 0.243 0.000 0.915 54 S HN 0.548 nan 8.310 nan 0.000 0.439 55 F N 2.031 122.051 119.950 0.116 0.000 2.259 55 F HA 0.302 4.828 4.527 -0.001 0.000 0.298 55 F C 0.720 176.562 175.800 0.071 0.000 1.088 55 F CA 1.098 59.211 58.000 0.187 0.000 1.358 55 F CB 0.211 39.438 39.000 0.378 0.000 1.040 55 F HN 0.315 nan 8.300 nan 0.000 0.505 56 N N 0.174 118.881 118.700 0.011 0.000 2.999 56 N HA -0.005 4.735 4.740 -0.001 0.000 0.244 56 N C -0.258 175.231 175.510 -0.035 0.000 1.106 56 N CA -0.028 52.980 53.050 -0.070 0.000 1.018 56 N CB 0.904 39.380 38.487 -0.019 0.000 1.600 56 N HN 0.219 nan 8.380 nan 0.000 0.621 57 E N 1.266 121.450 120.200 -0.026 0.000 2.216 57 E HA -0.009 4.341 4.350 -0.001 0.000 0.192 57 E C 1.007 177.643 176.600 0.059 0.000 0.988 57 E CA 0.631 57.035 56.400 0.007 0.000 0.834 57 E CB 0.246 29.955 29.700 0.015 0.000 0.772 57 E HN 0.532 nan 8.360 nan 0.000 0.479 58 N N 1.194 119.931 118.700 0.061 0.000 2.120 58 N HA -0.167 4.573 4.740 -0.001 0.000 0.188 58 N C 1.932 177.538 175.510 0.160 0.000 1.024 58 N CA 0.858 53.981 53.050 0.123 0.000 0.852 58 N CB -0.246 38.333 38.487 0.153 0.000 1.003 58 N HN 0.130 nan 8.380 nan 0.000 0.424 59 L N 1.370 122.667 121.223 0.123 0.000 2.056 59 L HA 0.054 4.394 4.340 -0.001 0.000 0.207 59 L C 2.257 179.083 176.870 -0.073 0.000 1.078 59 L CA 1.320 56.170 54.840 0.016 0.000 0.749 59 L CB -0.958 41.130 42.059 0.047 0.000 0.901 59 L HN 0.118 nan 8.230 nan 0.000 0.433 60 A N -1.274 121.507 122.820 -0.065 0.000 1.908 60 A HA -0.313 4.006 4.320 -0.001 0.000 0.218 60 A C 2.326 179.991 177.584 0.134 0.000 1.181 60 A CA 1.979 53.981 52.037 -0.058 0.000 0.627 60 A CB -1.271 17.622 19.000 -0.178 0.000 0.818 60 A HN 0.625 nan 8.150 nan 0.000 0.445 61 Y N 0.861 121.168 120.300 0.011 0.000 2.128 61 Y HA -0.232 4.317 4.550 -0.001 0.000 0.284 61 Y C 2.444 178.314 175.900 -0.050 0.000 1.154 61 Y CA 2.243 60.349 58.100 0.009 0.000 1.149 61 Y CB -0.056 38.404 38.460 -0.000 0.000 0.976 61 Y HN 0.342 nan 8.280 nan 0.000 0.505 62 E N 0.550 120.761 120.200 0.018 0.000 2.038 62 E HA -0.240 4.110 4.350 -0.001 0.000 0.195 62 E C 2.387 178.865 176.600 -0.204 0.000 1.000 62 E CA 1.788 58.094 56.400 -0.157 0.000 0.803 62 E CB -0.752 28.709 29.700 -0.398 0.000 0.750 62 E HN 0.605 nan 8.360 nan 0.000 0.448 63 I N 0.968 121.439 120.570 -0.166 0.000 2.113 63 I HA -0.314 3.855 4.170 -0.001 0.000 0.242 63 I C 2.527 178.567 176.117 -0.128 0.000 1.064 63 I CA 1.311 62.533 61.300 -0.130 0.000 1.320 63 I CB -0.315 37.648 38.000 -0.062 0.000 1.028 63 I HN 0.048 nan 8.210 nan 0.000 0.406 64 I N 0.418 120.910 120.570 -0.129 0.000 2.315 64 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 64 I C 1.831 177.789 176.117 -0.264 0.000 1.117 64 I CA 1.312 62.487 61.300 -0.208 0.000 1.404 64 I CB -0.344 37.509 38.000 -0.245 0.000 1.071 64 I HN 0.356 nan 8.210 nan 0.000 0.419 65 N N -0.408 118.077 118.700 -0.358 0.000 2.368 65 N HA 0.006 4.746 4.740 -0.001 0.000 0.178 65 N C 1.254 176.632 175.510 -0.219 0.000 1.076 65 N CA 0.512 53.351 53.050 -0.352 0.000 0.889 65 N CB 0.135 38.249 38.487 -0.621 0.000 1.040 65 N HN 0.434 nan 8.380 nan 0.000 0.463 66 N N 0.181 118.764 118.700 -0.196 0.000 2.463 66 N HA -0.036 4.703 4.740 -0.001 0.000 0.183 66 N C 0.387 175.817 175.510 -0.133 0.000 1.064 66 N CA 0.587 53.553 53.050 -0.139 0.000 0.879 66 N CB 0.585 38.992 38.487 -0.133 0.000 1.148 66 N HN -0.096 nan 8.380 nan 0.000 0.451 67 T N 1.315 115.779 114.554 -0.150 0.000 10.555 67 T HA -0.402 3.947 4.350 -0.001 0.000 0.353 67 T C 1.459 176.093 174.700 -0.110 0.000 1.522 67 T CA 2.342 64.364 62.100 -0.131 0.000 2.084 67 T CB -1.077 67.717 68.868 -0.123 0.000 2.477 67 T HN 0.184 nan 8.240 nan 0.000 0.766 68 K N 1.585 121.929 120.400 -0.095 0.000 2.071 68 K HA -0.062 4.257 4.320 -0.001 0.000 0.217 68 K C 0.769 177.327 176.600 -0.070 0.000 1.054 68 K CA 1.722 57.964 56.287 -0.076 0.000 0.937 68 K CB -0.573 31.886 32.500 -0.068 0.000 0.719 68 K HN 0.619 nan 8.250 nan 0.000 0.454 69 I N -0.539 119.987 120.570 -0.073 0.000 2.354 69 I HA 0.298 4.467 4.170 -0.001 0.000 0.292 69 I C 0.208 176.269 176.117 -0.095 0.000 0.989 69 I CA -0.296 60.964 61.300 -0.067 0.000 1.188 69 I CB 1.534 39.508 38.000 -0.045 0.000 1.342 69 I HN 0.384 nan 8.210 nan 0.000 0.457 70 I N 5.392 125.901 120.570 -0.101 0.000 4.493 70 I HA -0.198 3.971 4.170 -0.001 0.000 0.268 70 I C 0.521 176.536 176.117 -0.171 0.000 0.476 70 I CA 0.903 62.113 61.300 -0.149 0.000 1.410 70 I CB -1.143 36.717 38.000 -0.233 0.000 3.570 70 I HN 0.481 nan 8.210 nan 0.000 1.085 71 L N 3.122 124.252 121.223 -0.154 0.000 1.976 71 L HA -0.006 4.333 4.340 -0.001 0.000 0.209 71 L C -0.593 176.205 176.870 -0.120 0.000 1.071 71 L CA 3.048 57.795 54.840 -0.154 0.000 0.746 71 L CB -1.876 40.116 42.059 -0.112 0.000 0.890 71 L HN 0.235 nan 8.230 nan 0.000 0.432 72 P HA -0.169 nan 4.420 nan 0.000 0.220 72 P C 1.986 179.258 177.300 -0.047 0.000 1.148 72 P CA 1.422 64.483 63.100 -0.064 0.000 0.803 72 P CB 0.020 31.687 31.700 -0.055 0.000 0.782 73 I N -0.621 119.918 120.570 -0.051 0.000 2.202 73 I HA -0.208 3.961 4.170 -0.001 0.000 0.242 73 I C 2.584 178.691 176.117 -0.016 0.000 1.091 73 I CA 1.241 62.532 61.300 -0.016 0.000 1.368 73 I CB -0.561 37.439 38.000 -0.000 0.000 1.058 73 I HN -0.154 nan 8.210 nan 0.000 0.410 74 L N 0.054 121.201 121.223 -0.126 0.000 2.093 74 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 74 L C 2.403 179.259 176.870 -0.023 0.000 1.085 74 L CA 1.433 56.124 54.840 -0.248 0.000 0.755 74 L CB -0.604 41.004 42.059 -0.750 0.000 0.904 74 L HN 0.299 nan 8.230 nan 0.000 0.435 75 E N 0.079 120.265 120.200 -0.023 0.000 2.072 75 E HA -0.130 4.219 4.350 -0.001 0.000 0.190 75 E C 2.235 178.900 176.600 0.109 0.000 0.982 75 E CA 0.911 57.342 56.400 0.052 0.000 0.803 75 E CB -0.231 29.456 29.700 -0.021 0.000 0.755 75 E HN 0.517 nan 8.360 nan 0.000 0.453 76 G N 1.270 110.114 108.800 0.074 0.000 2.440 76 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.218 76 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.218 76 G C 1.670 176.683 174.900 0.189 0.000 1.154 76 G CA 0.959 46.128 45.100 0.114 0.000 0.767 76 G HN 0.347 nan 8.290 nan 0.000 0.552 77 A N 0.315 123.247 122.820 0.187 0.000 1.898 77 A HA 0.098 4.417 4.320 -0.001 0.000 0.216 77 A C 2.343 180.072 177.584 0.242 0.000 1.181 77 A CA 1.670 53.839 52.037 0.219 0.000 0.620 77 A CB -0.411 18.748 19.000 0.266 0.000 0.819 77 A HN 0.467 nan 8.150 nan 0.000 0.442 78 L N -1.781 119.611 121.223 0.281 0.000 2.056 78 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 78 L C 2.230 179.237 176.870 0.228 0.000 1.078 78 L CA 2.108 57.087 54.840 0.232 0.000 0.749 78 L CB -0.980 41.245 42.059 0.277 0.000 0.901 78 L HN 0.479 nan 8.230 nan 0.000 0.433 79 Y N 0.753 121.125 120.300 0.120 0.000 2.128 79 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 79 Y C 2.289 178.250 175.900 0.102 0.000 1.154 79 Y CA 2.124 60.292 58.100 0.114 0.000 1.149 79 Y CB -0.458 38.063 38.460 0.102 0.000 0.976 79 Y HN 0.336 nan 8.280 nan 0.000 0.505 80 D N -1.270 119.221 120.400 0.152 0.000 2.106 80 D HA -0.251 4.389 4.640 -0.001 0.000 0.191 80 D C 2.100 178.401 176.300 0.001 0.000 0.997 80 D CA 2.085 56.118 54.000 0.054 0.000 0.834 80 D CB -0.834 40.032 40.800 0.109 0.000 0.956 80 D HN 0.549 nan 8.370 nan 0.000 0.448 81 H N 0.039 119.091 119.070 -0.030 0.000 2.353 81 H HA -0.094 4.462 4.556 -0.001 0.000 0.298 81 H C 2.096 177.352 175.328 -0.119 0.000 1.103 81 H CA 1.578 57.588 56.048 -0.064 0.000 1.293 81 H CB -0.226 29.500 29.762 -0.059 0.000 1.372 81 H HN 0.137 nan 8.280 nan 0.000 0.501 82 I N -0.269 120.259 120.570 -0.070 0.000 2.233 82 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 82 I C 2.211 178.171 176.117 -0.262 0.000 1.093 82 I CA 0.856 62.028 61.300 -0.212 0.000 1.380 82 I CB -0.214 37.587 38.000 -0.332 0.000 1.067 82 I HN 0.280 nan 8.210 nan 0.000 0.413 83 L N 0.265 121.322 121.223 -0.277 0.000 2.187 83 L HA -0.254 4.086 4.340 -0.001 0.000 0.213 83 L C 2.556 179.332 176.870 -0.157 0.000 1.100 83 L CA 1.279 55.992 54.840 -0.212 0.000 0.765 83 L CB -0.486 41.422 42.059 -0.251 0.000 0.904 83 L HN 0.398 nan 8.230 nan 0.000 0.437 84 Q N -0.071 119.619 119.800 -0.183 0.000 2.291 84 Q HA -0.132 4.208 4.340 -0.001 0.000 0.205 84 Q C 2.091 177.976 176.000 -0.191 0.000 0.970 84 Q CA 0.889 56.585 55.803 -0.178 0.000 0.876 84 Q CB 0.218 28.824 28.738 -0.219 0.000 0.935 84 Q HN 0.580 nan 8.270 nan 0.000 0.455 85 L N -1.183 119.909 121.223 -0.218 0.000 2.357 85 L HA 0.216 4.556 4.340 -0.001 0.000 0.211 85 L C 0.677 177.472 176.870 -0.125 0.000 1.075 85 L CA 0.300 55.031 54.840 -0.181 0.000 0.830 85 L CB 0.448 42.387 42.059 -0.201 0.000 0.996 85 L HN 0.040 nan 8.230 nan 0.000 0.467 86 D N -0.161 120.169 120.400 -0.117 0.000 2.445 86 D HA 0.151 4.790 4.640 -0.001 0.000 0.236 86 D C -2.273 174.011 176.300 -0.027 0.000 1.315 86 D CA -1.150 52.812 54.000 -0.062 0.000 0.924 86 D CB 1.781 42.550 40.800 -0.051 0.000 1.447 86 D HN -0.180 nan 8.370 nan 0.000 0.532 87 P HA -0.064 nan 4.420 nan 0.000 0.226 87 P C 1.202 178.520 177.300 0.029 0.000 1.146 87 P CA 0.969 64.063 63.100 -0.010 0.000 0.773 87 P CB 0.227 31.918 31.700 -0.015 0.000 0.772 88 T N -2.488 112.091 114.554 0.043 0.000 2.962 88 T HA -0.183 4.166 4.350 -0.001 0.000 0.270 88 T C 1.472 176.228 174.700 0.093 0.000 1.088 88 T CA 0.742 62.875 62.100 0.055 0.000 1.127 88 T CB -0.934 67.963 68.868 0.048 0.000 0.883 88 T HN 0.110 nan 8.240 nan 0.000 0.493 89 Y N 2.052 122.337 120.300 -0.026 0.000 2.207 89 Y HA -0.022 4.527 4.550 -0.001 0.000 0.287 89 Y C 1.465 177.383 175.900 0.030 0.000 1.156 89 Y CA 0.647 58.743 58.100 -0.007 0.000 1.182 89 Y CB -0.507 37.924 38.460 -0.048 0.000 0.979 89 Y HN 0.141 nan 8.280 nan 0.000 0.521 90 Q N 1.104 120.953 119.800 0.081 0.000 2.450 90 Q HA -0.078 4.261 4.340 -0.001 0.000 0.294 90 Q C 0.302 176.314 176.000 0.019 0.000 1.129 90 Q CA 1.040 56.884 55.803 0.069 0.000 0.970 90 Q CB 0.175 28.953 28.738 0.066 0.000 1.294 90 Q HN 0.436 nan 8.270 nan 0.000 0.453 91 R N 1.444 121.961 120.500 0.028 0.000 3.770 91 R HA -0.246 4.093 4.340 -0.001 0.000 0.305 91 R C -0.760 175.528 176.300 -0.020 0.000 1.184 91 R CA 0.910 57.016 56.100 0.010 0.000 0.823 91 R CB -1.377 28.934 30.300 0.017 0.000 1.285 91 R HN 0.783 nan 8.270 nan 0.000 0.499 92 D N -1.071 119.290 120.400 -0.065 0.000 2.315 92 D HA 0.218 4.857 4.640 -0.001 0.000 0.272 92 D C -0.059 176.157 176.300 -0.141 0.000 1.238 92 D CA 0.479 54.418 54.000 -0.101 0.000 1.160 92 D CB 0.451 41.160 40.800 -0.152 0.000 1.780 92 D HN -0.027 nan 8.370 nan 0.000 0.484 93 I N 1.331 121.748 120.570 -0.255 0.000 2.545 93 I HA 0.166 4.335 4.170 -0.001 0.000 0.292 93 I C 0.605 176.708 176.117 -0.023 0.000 1.040 93 I CA -0.266 60.900 61.300 -0.224 0.000 1.068 93 I CB 2.490 40.172 38.000 -0.531 0.000 1.251 93 I HN -0.043 nan 8.210 nan 0.000 0.424 94 E N 3.177 123.362 120.200 -0.024 0.000 2.541 94 E HA 0.340 4.690 4.350 -0.001 0.000 0.219 94 E C -0.298 175.997 176.600 -0.508 0.000 0.922 94 E CA -0.305 56.026 56.400 -0.115 0.000 1.095 94 E CB 0.714 30.383 29.700 -0.051 0.000 1.112 94 E HN 0.406 nan 8.360 nan 0.000 0.516 95 K N 0.264 120.465 120.400 -0.331 0.000 2.444 95 K HA 0.382 4.701 4.320 -0.001 0.000 0.252 95 K C 0.150 176.617 176.600 -0.221 0.000 0.993 95 K CA -0.259 55.782 56.287 -0.410 0.000 0.847 95 K CB 2.708 34.976 32.500 -0.387 0.000 1.340 95 K HN -0.042 nan 8.250 nan 0.000 0.446 96 V N -2.992 116.800 119.914 -0.203 0.000 3.219 96 V HA 0.250 4.369 4.120 -0.001 0.000 0.240 96 V C -0.309 175.776 176.094 -0.015 0.000 1.222 96 V CA -0.120 62.182 62.300 0.003 0.000 1.181 96 V CB -0.451 31.516 31.823 0.241 0.000 0.941 96 V HN 0.845 nan 8.190 nan 0.000 0.471 97 H N -0.266 118.846 119.070 0.069 0.000 4.089 97 H HA -0.069 4.487 4.556 -0.001 0.000 0.337 97 H C -0.909 174.465 175.328 0.077 0.000 0.868 97 H CA 0.404 56.482 56.048 0.050 0.000 0.994 97 H CB -1.210 28.578 29.762 0.044 0.000 1.306 97 H HN 0.362 nan 8.280 nan 0.000 0.347 98 V N 6.037 126.051 119.914 0.167 0.000 2.328 98 V HA 0.268 4.387 4.120 -0.001 0.000 0.278 98 V C 0.897 177.051 176.094 0.100 0.000 1.021 98 V CA -0.345 62.036 62.300 0.136 0.000 0.838 98 V CB 1.192 33.054 31.823 0.065 0.000 0.999 98 V HN 0.407 nan 8.190 nan 0.000 0.447 99 R N 4.963 125.529 120.500 0.110 0.000 2.215 99 R HA 0.507 4.846 4.340 -0.001 0.000 0.337 99 R C -0.812 175.533 176.300 0.075 0.000 1.010 99 R CA -0.599 55.544 56.100 0.071 0.000 0.871 99 R CB 1.437 31.774 30.300 0.060 0.000 1.134 99 R HN 0.527 nan 8.270 nan 0.000 0.477 100 I N 2.890 123.490 120.570 0.050 0.000 2.474 100 I HA 0.154 4.324 4.170 -0.001 0.000 0.287 100 I C -0.088 176.063 176.117 0.058 0.000 1.048 100 I CA -0.088 61.252 61.300 0.068 0.000 1.383 100 I CB 1.492 39.524 38.000 0.053 0.000 1.412 100 I HN 0.215 nan 8.210 nan 0.000 0.531 101 V N 4.751 124.721 119.914 0.093 0.000 2.925 101 V HA 0.651 4.770 4.120 -0.001 0.000 0.311 101 V C 0.288 176.437 176.094 0.092 0.000 1.104 101 V CA -0.213 62.129 62.300 0.070 0.000 0.954 101 V CB 1.888 33.757 31.823 0.077 0.000 1.022 101 V HN 0.890 nan 8.190 nan 0.000 0.427 102 G N 4.117 112.943 108.800 0.043 0.000 2.298 102 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.287 102 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.287 102 G C -0.111 174.794 174.900 0.009 0.000 1.075 102 G CA 0.514 45.641 45.100 0.046 0.000 0.960 102 G HN 1.205 nan 8.290 nan 0.000 0.502 103 I N -2.511 117.978 120.570 -0.135 0.000 2.764 103 I HA 0.614 4.783 4.170 -0.001 0.000 0.294 103 I C -0.752 175.194 176.117 -0.285 0.000 1.045 103 I CA -2.540 58.507 61.300 -0.421 0.000 1.340 103 I CB 1.064 38.729 38.000 -0.558 0.000 1.436 103 I HN -0.080 nan 8.210 nan 0.000 0.567 104 P HA 0.012 nan 4.420 nan 0.000 0.236 104 P C 0.581 177.793 177.300 -0.146 0.000 1.177 104 P CA 0.559 63.564 63.100 -0.158 0.000 0.773 104 P CB 0.019 31.650 31.700 -0.115 0.000 0.878 105 R N 1.166 121.546 120.500 -0.201 0.000 4.576 105 R HA 0.165 4.504 4.340 -0.001 0.000 0.185 105 R C -0.789 175.440 176.300 -0.118 0.000 1.837 105 R CA -0.054 55.954 56.100 -0.153 0.000 1.520 105 R CB -1.388 28.801 30.300 -0.186 0.000 1.403 105 R HN -0.128 nan 8.270 nan 0.000 0.831 106 V N 4.882 124.742 119.914 -0.089 0.000 2.405 106 V HA 0.189 4.309 4.120 -0.001 0.000 0.264 106 V C 0.588 176.649 176.094 -0.055 0.000 1.048 106 V CA -0.210 62.050 62.300 -0.067 0.000 0.966 106 V CB 0.622 32.414 31.823 -0.051 0.000 1.015 106 V HN 0.460 nan 8.190 nan 0.000 0.477 107 I N 4.165 124.702 120.570 -0.055 0.000 2.377 107 I HA 0.339 4.508 4.170 -0.001 0.000 0.293 107 I C 0.597 176.692 176.117 -0.036 0.000 0.987 107 I CA -0.609 60.664 61.300 -0.045 0.000 1.185 107 I CB 1.700 39.670 38.000 -0.050 0.000 1.341 107 I HN 0.585 nan 8.210 nan 0.000 0.455 108 E N 4.891 125.074 120.200 -0.029 0.000 2.417 108 E HA -0.015 4.334 4.350 -0.001 0.000 0.261 108 E C 0.980 177.567 176.600 -0.022 0.000 1.000 108 E CA -0.047 56.339 56.400 -0.023 0.000 0.919 108 E CB 1.118 30.808 29.700 -0.018 0.000 0.955 108 E HN 0.530 nan 8.360 nan 0.000 0.455 109 L N 4.217 125.428 121.223 -0.020 0.000 2.064 109 L HA -0.294 4.045 4.340 -0.001 0.000 0.216 109 L C 2.508 179.371 176.870 -0.013 0.000 1.077 109 L CA 1.747 56.577 54.840 -0.017 0.000 0.766 109 L CB -0.112 41.939 42.059 -0.014 0.000 0.890 109 L HN 0.529 nan 8.230 nan 0.000 0.435 110 R N -0.546 119.947 120.500 -0.011 0.000 2.235 110 R HA -0.099 4.240 4.340 -0.001 0.000 0.213 110 R C 1.554 177.848 176.300 -0.009 0.000 1.059 110 R CA 0.707 56.802 56.100 -0.007 0.000 0.997 110 R CB 0.144 30.441 30.300 -0.006 0.000 0.884 110 R HN 0.242 nan 8.270 nan 0.000 0.462 111 K N 0.447 120.839 120.400 -0.013 0.000 2.404 111 K HA 0.124 4.444 4.320 -0.001 0.000 0.194 111 K C 0.392 176.982 176.600 -0.017 0.000 1.023 111 K CA 0.026 56.304 56.287 -0.014 0.000 1.094 111 K CB 0.312 32.802 32.500 -0.017 0.000 0.841 111 K HN 0.221 nan 8.250 nan 0.000 0.523 112 I N 2.895 123.454 120.570 -0.019 0.000 2.775 112 I HA -0.144 4.026 4.170 -0.001 0.000 0.290 112 I C 0.682 176.789 176.117 -0.017 0.000 1.203 112 I CA 0.738 62.024 61.300 -0.023 0.000 1.433 112 I CB 0.187 38.173 38.000 -0.023 0.000 1.354 112 I HN -0.082 nan 8.210 nan 0.000 0.579 113 R N 3.089 123.577 120.500 -0.021 0.000 2.855 113 R HA 0.250 4.589 4.340 -0.001 0.000 0.266 113 R C 0.812 177.101 176.300 -0.019 0.000 1.034 113 R CA -0.700 55.392 56.100 -0.015 0.000 0.944 113 R CB 1.064 31.356 30.300 -0.013 0.000 1.219 113 R HN 0.601 nan 8.270 nan 0.000 0.474 114 S N 0.238 115.930 115.700 -0.012 0.000 2.389 114 S HA -0.217 4.252 4.470 -0.001 0.000 0.231 114 S C 1.546 176.130 174.600 -0.026 0.000 1.052 114 S CA 2.800 60.991 58.200 -0.015 0.000 1.053 114 S CB -0.349 62.847 63.200 -0.007 0.000 0.886 114 S HN 0.752 nan 8.310 nan 0.000 0.456 115 T N -1.557 112.981 114.554 -0.026 0.000 3.098 115 T HA 0.005 4.354 4.350 -0.001 0.000 0.266 115 T C 0.985 175.659 174.700 -0.045 0.000 1.145 115 T CA 1.178 63.259 62.100 -0.032 0.000 1.092 115 T CB -0.364 68.487 68.868 -0.027 0.000 0.908 115 T HN 0.365 nan 8.240 nan 0.000 0.526 116 D N 0.377 120.748 120.400 -0.048 0.000 2.354 116 D HA 0.223 4.862 4.640 -0.001 0.000 0.209 116 D C 0.297 176.553 176.300 -0.074 0.000 1.015 116 D CA -0.092 53.870 54.000 -0.062 0.000 0.867 116 D CB -0.008 40.757 40.800 -0.058 0.000 0.933 116 D HN 0.390 nan 8.370 nan 0.000 0.520 117 I N 0.288 120.818 120.570 -0.067 0.000 2.618 117 I HA 0.190 4.360 4.170 -0.001 0.000 0.284 117 I C 1.675 177.740 176.117 -0.086 0.000 1.146 117 I CA 0.853 62.104 61.300 -0.081 0.000 1.425 117 I CB 0.844 38.802 38.000 -0.069 0.000 1.383 117 I HN 0.230 nan 8.210 nan 0.000 0.562 118 G N 4.524 113.262 108.800 -0.103 0.000 2.213 118 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.236 118 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.236 118 G C 0.468 175.304 174.900 -0.107 0.000 0.991 118 G CA -0.314 44.726 45.100 -0.100 0.000 0.629 118 G HN 0.505 nan 8.290 nan 0.000 0.517 119 K N -0.242 120.091 120.400 -0.112 0.000 2.095 119 K HA 0.671 4.991 4.320 -0.001 0.000 0.252 119 K C -0.230 176.290 176.600 -0.132 0.000 0.977 119 K CA -1.004 55.206 56.287 -0.128 0.000 0.900 119 K CB 1.930 34.353 32.500 -0.129 0.000 1.060 119 K HN 0.111 nan 8.250 nan 0.000 0.449 120 L N 4.556 125.692 121.223 -0.145 0.000 2.369 120 L HA 0.276 4.616 4.340 -0.001 0.000 0.279 120 L C -0.376 176.404 176.870 -0.151 0.000 1.108 120 L CA 0.315 55.069 54.840 -0.142 0.000 0.852 120 L CB -0.048 41.925 42.059 -0.145 0.000 1.169 120 L HN 0.522 nan 8.230 nan 0.000 0.452 121 I N 0.961 121.453 120.570 -0.131 0.000 3.145 121 I HA 0.622 4.791 4.170 -0.001 0.000 0.313 121 I C -0.962 175.089 176.117 -0.110 0.000 1.122 121 I CA -0.533 60.691 61.300 -0.126 0.000 0.987 121 I CB 2.563 40.498 38.000 -0.108 0.000 1.236 121 I HN 0.386 nan 8.210 nan 0.000 0.453 122 T N 4.102 118.594 114.554 -0.102 0.000 2.841 122 T HA 0.692 5.042 4.350 -0.001 0.000 0.283 122 T C -0.480 174.180 174.700 -0.066 0.000 1.000 122 T CA -0.284 61.766 62.100 -0.083 0.000 0.977 122 T CB 1.742 70.559 68.868 -0.084 0.000 0.979 122 T HN 0.434 nan 8.240 nan 0.000 0.446 123 I N 2.057 122.594 120.570 -0.055 0.000 2.608 123 I HA 0.381 4.550 4.170 -0.001 0.000 0.295 123 I C -0.739 175.357 176.117 -0.036 0.000 1.049 123 I CA -0.677 60.597 61.300 -0.044 0.000 1.063 123 I CB 2.051 40.026 38.000 -0.042 0.000 1.248 123 I HN 0.465 nan 8.210 nan 0.000 0.424 124 D N 4.454 124.836 120.400 -0.030 0.000 2.425 124 D HA 0.665 5.304 4.640 -0.001 0.000 0.240 124 D C -0.450 175.838 176.300 -0.020 0.000 1.080 124 D CA 0.089 54.075 54.000 -0.024 0.000 0.836 124 D CB 2.011 42.798 40.800 -0.021 0.000 1.125 124 D HN 0.750 nan 8.370 nan 0.000 0.525 125 G N 1.723 110.511 108.800 -0.019 0.000 2.619 125 G HA2 0.467 4.427 3.960 -0.001 0.000 0.305 125 G HA3 0.467 4.427 3.960 -0.001 0.000 0.305 125 G C -1.629 173.262 174.900 -0.015 0.000 1.330 125 G CA -0.526 44.564 45.100 -0.016 0.000 0.789 125 G HN 0.323 nan 8.290 nan 0.000 0.487 126 I N 0.554 121.116 120.570 -0.013 0.000 2.362 126 I HA 0.377 4.547 4.170 -0.001 0.000 0.289 126 I C -0.151 175.958 176.117 -0.014 0.000 0.994 126 I CA -0.845 60.448 61.300 -0.012 0.000 1.158 126 I CB 1.507 39.502 38.000 -0.009 0.000 1.315 126 I HN 0.372 nan 8.210 nan 0.000 0.451 127 L N 8.387 129.600 121.223 -0.016 0.000 2.500 127 L HA 0.141 4.481 4.340 -0.001 0.000 0.272 127 L C 0.985 177.846 176.870 -0.015 0.000 1.149 127 L CA 0.545 55.374 54.840 -0.019 0.000 0.897 127 L CB 0.642 42.687 42.059 -0.023 0.000 1.178 127 L HN 0.590 nan 8.230 nan 0.000 0.473 128 V N 1.253 121.159 119.914 -0.014 0.000 3.621 128 V HA 0.386 4.506 4.120 -0.001 0.000 0.263 128 V C 0.632 176.720 176.094 -0.009 0.000 1.272 128 V CA 0.034 62.328 62.300 -0.010 0.000 1.080 128 V CB -0.482 31.337 31.823 -0.006 0.000 0.816 128 V HN 0.734 nan 8.190 nan 0.000 0.451 129 K N 0.915 121.307 120.400 -0.013 0.000 2.542 129 K HA 0.656 4.976 4.320 -0.001 0.000 0.259 129 K C -1.793 174.795 176.600 -0.021 0.000 0.932 129 K CA -0.387 55.893 56.287 -0.012 0.000 0.820 129 K CB 2.956 35.453 32.500 -0.006 0.000 1.345 129 K HN 0.233 nan 8.250 nan 0.000 0.432 130 V N -0.498 119.405 119.914 -0.018 0.000 2.686 130 V HA 0.551 4.670 4.120 -0.001 0.000 0.306 130 V C 0.070 176.158 176.094 -0.010 0.000 1.065 130 V CA -0.805 61.477 62.300 -0.030 0.000 0.894 130 V CB 1.055 32.858 31.823 -0.034 0.000 1.004 130 V HN 0.910 nan 8.190 nan 0.000 0.424 131 T N 2.574 117.124 114.554 -0.006 0.000 2.766 131 T HA 0.578 4.927 4.350 -0.001 0.000 0.295 131 T C -2.075 172.650 174.700 0.042 0.000 1.024 131 T CA -0.952 61.173 62.100 0.041 0.000 1.018 131 T CB 0.802 69.731 68.868 0.103 0.000 1.002 131 T HN 0.679 nan 8.240 nan 0.000 0.532 132 P HA 0.286 nan 4.420 nan 0.000 0.275 132 P C -0.646 176.713 177.300 0.098 0.000 1.270 132 P CA -0.752 62.385 63.100 0.062 0.000 0.791 132 P CB 0.168 31.903 31.700 0.060 0.000 1.089 133 V N 1.007 120.974 119.914 0.089 0.000 2.455 133 V HA 0.115 4.234 4.120 -0.001 0.000 0.273 133 V C 0.781 176.968 176.094 0.154 0.000 1.045 133 V CA 0.378 62.750 62.300 0.120 0.000 0.976 133 V CB -0.473 31.397 31.823 0.078 0.000 0.993 133 V HN 0.446 nan 8.190 nan 0.000 0.475 134 K N 3.781 124.332 120.400 0.252 0.000 2.380 134 K HA 0.703 5.022 4.320 -0.001 0.000 0.243 134 K C -0.929 175.775 176.600 0.173 0.000 1.071 134 K CA -1.041 55.354 56.287 0.180 0.000 0.942 134 K CB 1.443 34.026 32.500 0.139 0.000 1.324 134 K HN 0.433 nan 8.250 nan 0.000 0.517 135 E N 1.620 121.856 120.200 0.059 0.000 2.210 135 E HA 0.267 4.616 4.350 -0.001 0.000 0.266 135 E C -0.977 175.602 176.600 -0.035 0.000 0.883 135 E CA -0.616 55.820 56.400 0.061 0.000 0.761 135 E CB 2.569 32.291 29.700 0.038 0.000 1.156 135 E HN 0.369 nan 8.360 nan 0.000 0.412 136 R N 2.817 123.337 120.500 0.033 0.000 2.428 136 R HA 0.441 4.780 4.340 -0.001 0.000 0.294 136 R C -0.062 176.280 176.300 0.071 0.000 1.000 136 R CA -0.574 55.508 56.100 -0.030 0.000 0.960 136 R CB 0.743 31.069 30.300 0.042 0.000 1.076 136 R HN 0.503 nan 8.270 nan 0.000 0.475 137 I N 5.937 126.516 120.570 0.015 0.000 2.452 137 I HA -0.002 4.167 4.170 -0.001 0.000 0.287 137 I C 0.450 176.643 176.117 0.128 0.000 1.079 137 I CA 0.154 61.464 61.300 0.017 0.000 1.387 137 I CB 0.671 38.648 38.000 -0.039 0.000 1.404 137 I HN 0.803 nan 8.210 nan 0.000 0.522 138 Y N 4.086 124.382 120.300 -0.006 0.000 2.442 138 Y HA 0.463 5.012 4.550 -0.002 0.000 0.250 138 Y C 0.461 176.352 175.900 -0.015 0.000 1.113 138 Y CA -0.657 57.443 58.100 -0.000 0.000 1.273 138 Y CB 0.344 38.810 38.460 0.010 0.000 1.138 138 Y HN 0.364 nan 8.280 nan 0.000 0.522 139 K N 1.400 121.637 120.400 -0.271 0.000 2.588 139 K HA 0.696 5.015 4.320 -0.001 0.000 0.250 139 K C -1.323 175.140 176.600 -0.228 0.000 0.972 139 K CA -0.568 55.590 56.287 -0.214 0.000 0.821 139 K CB 1.762 34.105 32.500 -0.262 0.000 1.249 139 K HN 0.232 nan 8.250 nan 0.000 0.442 140 A N 1.968 124.689 122.820 -0.165 0.000 2.256 140 A HA 0.696 5.015 4.320 -0.001 0.000 0.318 140 A C -0.705 176.661 177.584 -0.363 0.000 1.103 140 A CA -0.423 51.414 52.037 -0.332 0.000 0.860 140 A CB 1.146 19.834 19.000 -0.519 0.000 1.182 140 A HN 0.596 nan 8.150 nan 0.000 0.501 141 T N 1.033 115.298 114.554 -0.483 0.000 2.809 141 T HA 0.551 4.901 4.350 -0.001 0.000 0.284 141 T C -1.199 173.134 174.700 -0.612 0.000 0.992 141 T CA 0.161 62.003 62.100 -0.430 0.000 0.957 141 T CB 0.296 69.017 68.868 -0.245 0.000 0.942 141 T HN 0.411 nan 8.240 nan 0.000 0.439 142 Y N 1.360 121.362 120.300 -0.498 0.000 2.534 142 Y HA 0.609 5.159 4.550 -0.001 0.000 0.329 142 Y C 0.569 176.293 175.900 -0.294 0.000 1.154 142 Y CA -1.081 56.779 58.100 -0.400 0.000 1.192 142 Y CB 1.489 39.670 38.460 -0.465 0.000 1.275 142 Y HN 0.347 nan 8.280 nan 0.000 0.491 143 K N 1.239 121.747 120.400 0.181 0.000 2.376 143 K HA 0.192 4.511 4.320 -0.001 0.000 0.257 143 K C -1.377 175.434 176.600 0.351 0.000 0.939 143 K CA -0.619 55.801 56.287 0.222 0.000 0.809 143 K CB 0.781 33.358 32.500 0.129 0.000 1.121 143 K HN 0.885 nan 8.250 nan 0.000 0.425 144 H N 5.488 124.729 119.070 0.285 0.000 3.067 144 H HA 0.123 4.678 4.556 -0.002 0.000 0.265 144 H C -0.340 174.985 175.328 -0.004 0.000 1.234 144 H CA -0.838 55.262 56.048 0.087 0.000 1.452 144 H CB 0.259 30.119 29.762 0.163 0.000 1.527 144 H HN 0.417 nan 8.280 nan 0.000 0.486 145 I N 6.289 126.870 120.570 0.018 0.000 2.573 145 I HA -0.033 4.136 4.170 -0.001 0.000 0.295 145 I C 0.032 176.069 176.117 -0.133 0.000 1.141 145 I CA 0.877 62.146 61.300 -0.052 0.000 1.364 145 I CB -0.664 37.320 38.000 -0.028 0.000 1.447 145 I HN 0.627 nan 8.210 nan 0.000 0.571 146 H N 8.386 127.258 119.070 -0.330 0.000 3.155 146 H HA 0.171 4.726 4.556 -0.002 0.000 0.328 146 H C -2.440 172.744 175.328 -0.240 0.000 1.059 146 H CA -1.084 54.738 56.048 -0.377 0.000 1.378 146 H CB 2.697 31.987 29.762 -0.787 0.000 1.998 146 H HN 0.179 nan 8.280 nan 0.000 0.480 147 P HA -0.133 nan 4.420 nan 0.000 0.218 147 P C 0.590 177.817 177.300 -0.121 0.000 1.146 147 P CA 1.141 64.102 63.100 -0.232 0.000 0.813 147 P CB 0.553 32.090 31.700 -0.272 0.000 0.778 148 D N -1.879 118.486 120.400 -0.059 0.000 2.348 148 D HA -0.009 4.630 4.640 -0.001 0.000 0.211 148 D C 1.758 178.134 176.300 0.127 0.000 0.998 148 D CA 0.344 54.413 54.000 0.115 0.000 0.873 148 D CB -0.181 40.778 40.800 0.265 0.000 0.925 148 D HN 0.206 nan 8.370 nan 0.000 0.524 149 C N -1.028 118.339 119.300 0.111 0.000 3.070 149 C HA 0.273 4.733 4.460 -0.001 0.000 0.226 149 C C 0.934 175.954 174.990 0.050 0.000 2.355 149 C CA 0.203 59.252 59.018 0.051 0.000 1.480 149 C CB -0.435 27.299 27.740 -0.011 0.000 1.232 149 C HN 0.226 nan 8.230 nan 0.000 0.761 150 M N 1.235 120.849 119.600 0.023 0.000 2.576 150 M HA -0.158 4.322 4.480 -0.001 0.000 0.200 150 M C -0.379 175.985 176.300 0.107 0.000 0.487 150 M CA 0.688 56.018 55.300 0.050 0.000 0.553 150 M CB -1.239 31.370 32.600 0.016 0.000 2.042 150 M HN 0.637 nan 8.290 nan 0.000 0.758 151 Q N 0.086 119.993 119.800 0.177 0.000 2.215 151 Q HA 0.494 4.834 4.340 -0.001 0.000 0.256 151 Q C -0.168 176.013 176.000 0.300 0.000 0.972 151 Q CA -0.611 55.319 55.803 0.212 0.000 0.889 151 Q CB 1.387 30.253 28.738 0.213 0.000 1.281 151 Q HN 0.449 nan 8.270 nan 0.000 0.456 152 E N 0.983 121.334 120.200 0.251 0.000 2.222 152 E HA 0.621 4.971 4.350 -0.001 0.000 0.267 152 E C -1.010 175.802 176.600 0.354 0.000 0.963 152 E CA -0.525 56.006 56.400 0.218 0.000 0.837 152 E CB 1.297 31.049 29.700 0.088 0.000 1.183 152 E HN 0.396 nan 8.360 nan 0.000 0.403 153 F N -2.120 117.916 119.950 0.143 0.000 2.703 153 F HA 0.383 4.909 4.527 -0.002 0.000 0.308 153 F C -0.805 175.084 175.800 0.148 0.000 1.126 153 F CA -1.201 56.883 58.000 0.140 0.000 0.959 153 F CB 0.808 39.911 39.000 0.172 0.000 1.297 153 F HN 0.187 nan 8.300 nan 0.000 0.441 154 E N 2.832 123.163 120.200 0.219 0.000 2.354 154 E HA -0.014 4.335 4.350 -0.001 0.000 0.269 154 E C -0.348 176.446 176.600 0.324 0.000 1.036 154 E CA -0.450 56.017 56.400 0.111 0.000 0.876 154 E CB 1.602 31.330 29.700 0.047 0.000 1.009 154 E HN 0.797 nan 8.360 nan 0.000 0.416 155 W N 4.618 125.935 121.300 0.028 0.000 2.423 155 W HA 0.045 4.705 4.660 0.000 0.000 0.300 155 W C -1.544 175.056 176.519 0.136 0.000 1.005 155 W CA -0.149 57.308 57.345 0.187 0.000 1.314 155 W CB -0.639 28.998 29.460 0.295 0.000 1.253 155 W HN 0.337 nan 8.180 nan 0.000 0.470 156 P HA -0.035 nan 4.420 nan 0.000 0.260 156 P C -1.329 175.623 177.300 -0.580 0.000 1.207 156 P CA 1.168 63.623 63.100 -1.076 0.000 0.780 156 P CB -0.097 31.295 31.700 -0.513 0.000 0.789 157 E N 2.850 122.667 120.200 -0.638 0.000 2.180 157 E HA 0.057 4.406 4.350 -0.001 0.000 0.283 157 E C 0.116 176.592 176.600 -0.207 0.000 1.061 157 E CA -0.328 55.902 56.400 -0.284 0.000 0.861 157 E CB -0.000 29.576 29.700 -0.207 0.000 1.056 157 E HN 0.361 nan 8.360 nan 0.000 0.407 158 D N 2.099 122.424 120.400 -0.124 0.000 3.017 158 D HA -0.180 4.460 4.640 -0.001 0.000 0.220 158 D C -0.717 175.529 176.300 -0.090 0.000 1.141 158 D CA 1.358 55.308 54.000 -0.083 0.000 0.848 158 D CB -0.694 40.065 40.800 -0.069 0.000 1.102 158 D HN 0.634 nan 8.370 nan 0.000 0.427 159 E N -0.427 119.706 120.200 -0.112 0.000 2.390 159 E HA 0.265 4.614 4.350 -0.001 0.000 0.280 159 E C -1.089 175.462 176.600 -0.081 0.000 0.992 159 E CA -0.639 55.700 56.400 -0.102 0.000 0.790 159 E CB 1.487 31.095 29.700 -0.154 0.000 1.248 159 E HN 0.099 nan 8.360 nan 0.000 0.447 160 E N 2.399 122.581 120.200 -0.030 0.000 2.345 160 E HA 0.203 4.552 4.350 -0.001 0.000 0.259 160 E C -0.249 176.356 176.600 0.010 0.000 1.117 160 E CA -0.577 55.838 56.400 0.026 0.000 0.913 160 E CB 0.838 30.570 29.700 0.054 0.000 1.057 160 E HN 0.410 nan 8.360 nan 0.000 0.432 161 M N 3.854 123.488 119.600 0.057 0.000 2.246 161 M HA 0.144 4.623 4.480 -0.001 0.000 0.350 161 M C -1.978 174.368 176.300 0.076 0.000 1.406 161 M CA -1.416 53.928 55.300 0.073 0.000 1.089 161 M CB 0.275 32.935 32.600 0.100 0.000 1.782 161 M HN 0.328 nan 8.290 nan 0.000 0.457 162 P HA 0.024 nan 4.420 nan 0.000 0.270 162 P C 0.355 177.699 177.300 0.074 0.000 1.223 162 P CA -0.108 63.033 63.100 0.069 0.000 0.785 162 P CB 0.521 32.260 31.700 0.066 0.000 0.923 163 E N 0.250 120.496 120.200 0.076 0.000 2.233 163 E HA -0.143 4.206 4.350 -0.001 0.000 0.199 163 E C 1.282 177.903 176.600 0.035 0.000 1.004 163 E CA 1.116 57.554 56.400 0.064 0.000 0.819 163 E CB 0.059 29.807 29.700 0.080 0.000 0.738 163 E HN 0.125 nan 8.360 nan 0.000 0.478 164 V N 0.451 120.394 119.914 0.049 0.000 3.052 164 V HA -0.017 4.103 4.120 -0.001 0.000 0.254 164 V C 0.396 176.519 176.094 0.047 0.000 1.100 164 V CA 0.572 62.897 62.300 0.043 0.000 1.112 164 V CB -0.244 31.612 31.823 0.054 0.000 0.738 164 V HN 0.452 nan 8.190 nan 0.000 0.469 165 L N 1.822 123.088 121.223 0.071 0.000 2.456 165 L HA -0.137 4.203 4.340 -0.001 0.000 0.574 165 L C -0.348 176.586 176.870 0.107 0.000 1.000 165 L CA 0.790 55.688 54.840 0.097 0.000 1.269 165 L CB -0.697 41.401 42.059 0.065 0.000 1.865 165 L HN 0.759 nan 8.230 nan 0.000 0.941 166 E N 4.713 125.013 120.200 0.167 0.000 2.359 166 E HA 0.899 5.248 4.350 -0.001 0.000 0.266 166 E C -0.758 175.851 176.600 0.014 0.000 0.920 166 E CA -0.997 55.471 56.400 0.112 0.000 0.788 166 E CB 1.922 31.729 29.700 0.179 0.000 1.279 166 E HN 0.586 nan 8.360 nan 0.000 0.438 167 M N -0.782 118.627 119.600 -0.317 0.000 2.531 167 M HA 0.560 5.040 4.480 -0.001 0.000 0.286 167 M C -2.757 172.891 176.300 -1.086 0.000 1.232 167 M CA -2.227 52.516 55.300 -0.927 0.000 0.877 167 M CB 1.763 33.726 32.600 -1.061 0.000 1.726 167 M HN 0.232 nan 8.290 nan 0.000 0.463 168 P HA 0.222 nan 4.420 nan 0.000 0.272 168 P C -0.199 176.614 177.300 -0.812 0.000 1.230 168 P CA -0.225 62.018 63.100 -1.429 0.000 0.788 168 P CB 0.544 31.137 31.700 -1.844 0.000 0.949 169 T N 0.298 114.608 114.554 -0.407 0.000 2.814 169 T HA 0.084 4.433 4.350 -0.001 0.000 0.254 169 T C 0.987 175.649 174.700 -0.064 0.000 1.037 169 T CA 1.018 63.029 62.100 -0.149 0.000 1.143 169 T CB -0.246 68.570 68.868 -0.087 0.000 0.866 169 T HN 0.257 nan 8.240 nan 0.000 0.431 170 I N 1.246 121.731 120.570 -0.141 0.000 2.354 170 I HA 0.288 4.458 4.170 -0.001 0.000 0.292 170 I C 0.112 176.114 176.117 -0.192 0.000 0.989 170 I CA -0.837 60.406 61.300 -0.096 0.000 1.188 170 I CB 1.266 39.224 38.000 -0.070 0.000 1.342 170 I HN 0.297 nan 8.210 nan 0.000 0.457 171 C N 9.546 128.754 119.300 -0.154 0.000 2.629 171 C HA 0.289 4.748 4.460 -0.001 0.000 0.410 171 C C -0.841 173.954 174.990 -0.324 0.000 1.339 171 C CA -1.110 57.733 59.018 -0.291 0.000 1.810 171 C CB 0.079 27.625 27.740 -0.322 0.000 2.549 171 C HN 0.689 nan 8.230 nan 0.000 0.589 172 P HA 0.002 nan 4.420 nan 0.000 0.245 172 P C 0.924 178.094 177.300 -0.216 0.000 1.212 172 P CA 1.052 63.968 63.100 -0.307 0.000 0.774 172 P CB 0.047 31.569 31.700 -0.297 0.000 0.999 173 K N -0.125 120.142 120.400 -0.221 0.000 2.166 173 K HA 0.036 4.355 4.320 -0.001 0.000 0.201 173 K C 2.063 178.663 176.600 0.000 0.000 1.052 173 K CA 1.373 57.631 56.287 -0.048 0.000 0.969 173 K CB -0.579 31.949 32.500 0.047 0.000 0.761 173 K HN 0.326 nan 8.250 nan 0.000 0.459 174 C N -2.423 116.885 119.300 0.013 0.000 3.097 174 C HA 0.499 4.959 4.460 -0.001 0.000 0.335 174 C C 1.619 176.603 174.990 -0.009 0.000 1.283 174 C CA 0.398 59.431 59.018 0.024 0.000 1.778 174 C CB 0.289 28.066 27.740 0.062 0.000 2.365 174 C HN 0.550 nan 8.230 nan 0.000 0.627 175 G N 1.386 110.163 108.800 -0.038 0.000 2.195 175 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.246 175 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.246 175 G C -0.096 174.778 174.900 -0.044 0.000 0.984 175 G CA 0.462 45.534 45.100 -0.046 0.000 0.633 175 G HN 0.712 nan 8.290 nan 0.000 0.525 176 K N 1.030 121.406 120.400 -0.040 0.000 2.123 176 K HA 0.623 4.942 4.320 -0.001 0.000 0.248 176 K C -2.500 174.067 176.600 -0.055 0.000 0.969 176 K CA -1.892 54.366 56.287 -0.048 0.000 0.882 176 K CB 2.024 34.461 32.500 -0.104 0.000 1.080 176 K HN 0.096 nan 8.250 nan 0.000 0.441 177 P HA 0.446 nan 4.420 nan 0.000 0.297 177 P C -0.291 176.996 177.300 -0.021 0.000 1.307 177 P CA -0.312 62.769 63.100 -0.031 0.000 0.773 177 P CB 1.125 32.826 31.700 0.002 0.000 1.265 178 G N -1.477 107.259 108.800 -0.107 0.000 2.332 178 G HA2 0.065 4.025 3.960 -0.001 0.000 0.265 178 G HA3 0.065 4.025 3.960 -0.001 0.000 0.265 178 G C -1.655 173.031 174.900 -0.357 0.000 1.329 178 G CA -0.628 44.405 45.100 -0.112 0.000 0.949 178 G HN 0.456 nan 8.290 nan 0.000 0.476 179 Q N -0.066 119.568 119.800 -0.276 0.000 2.267 179 Q HA 0.607 4.947 4.340 -0.001 0.000 0.255 179 Q C -1.240 174.500 176.000 -0.432 0.000 0.923 179 Q CA 0.167 55.821 55.803 -0.249 0.000 0.925 179 Q CB 1.466 30.151 28.738 -0.089 0.000 1.195 179 Q HN 0.329 nan 8.270 nan 0.000 0.417 180 F N 0.994 120.952 119.950 0.012 0.000 2.520 180 F HA 0.480 5.004 4.527 -0.004 0.000 0.322 180 F C 0.452 176.275 175.800 0.039 0.000 1.103 180 F CA -0.800 57.197 58.000 -0.005 0.000 0.926 180 F CB 1.811 40.658 39.000 -0.254 0.000 1.154 180 F HN 0.268 nan 8.300 nan 0.000 0.453 181 R N 2.845 123.524 120.500 0.297 0.000 2.494 181 R HA 0.627 4.966 4.340 -0.001 0.000 0.305 181 R C -1.412 175.046 176.300 0.264 0.000 0.959 181 R CA -1.052 55.183 56.100 0.225 0.000 0.864 181 R CB 1.553 31.923 30.300 0.118 0.000 1.159 181 R HN 0.747 nan 8.270 nan 0.000 0.446 182 L N 4.726 126.072 121.223 0.207 0.000 2.416 182 L HA 0.281 4.621 4.340 -0.001 0.000 0.272 182 L C -0.847 175.977 176.870 -0.077 0.000 1.161 182 L CA 0.301 55.127 54.840 -0.023 0.000 0.845 182 L CB 0.751 42.790 42.059 -0.033 0.000 1.119 182 L HN 0.604 nan 8.230 nan 0.000 0.464 183 I N 8.107 128.577 120.570 -0.166 0.000 2.388 183 I HA 0.325 4.494 4.170 -0.001 0.000 0.281 183 I C -1.710 174.328 176.117 -0.132 0.000 1.046 183 I CA -1.642 59.590 61.300 -0.113 0.000 1.187 183 I CB 1.181 39.125 38.000 -0.094 0.000 1.351 183 I HN 0.545 nan 8.210 nan 0.000 0.472 184 P HA -0.129 nan 4.420 nan 0.000 0.215 184 P C 1.041 178.290 177.300 -0.086 0.000 1.157 184 P CA 1.204 64.246 63.100 -0.096 0.000 0.863 184 P CB 0.268 31.929 31.700 -0.065 0.000 0.787 185 E N -0.137 120.024 120.200 -0.064 0.000 2.267 185 E HA -0.163 4.187 4.350 -0.001 0.000 0.197 185 E C 1.436 177.997 176.600 -0.064 0.000 0.998 185 E CA 1.172 57.540 56.400 -0.053 0.000 0.830 185 E CB -0.641 29.038 29.700 -0.036 0.000 0.751 185 E HN 0.333 nan 8.360 nan 0.000 0.491 186 K N -0.292 120.057 120.400 -0.085 0.000 2.358 186 K HA 0.154 4.473 4.320 -0.001 0.000 0.200 186 K C -0.118 176.399 176.600 -0.138 0.000 1.030 186 K CA 0.042 56.272 56.287 -0.095 0.000 1.097 186 K CB 0.845 33.295 32.500 -0.083 0.000 0.862 186 K HN -0.064 nan 8.250 nan 0.000 0.534 187 T N 2.609 117.067 114.554 -0.159 0.000 2.851 187 T HA 0.107 4.456 4.350 -0.001 0.000 0.298 187 T C -0.057 174.514 174.700 -0.215 0.000 0.977 187 T CA -0.186 61.793 62.100 -0.203 0.000 1.126 187 T CB 0.679 69.430 68.868 -0.194 0.000 0.916 187 T HN -0.110 nan 8.240 nan 0.000 0.529 188 K N 3.930 124.128 120.400 -0.336 0.000 2.339 188 K HA 0.390 4.709 4.320 -0.001 0.000 0.286 188 K C -0.330 176.016 176.600 -0.423 0.000 1.050 188 K CA -0.116 55.868 56.287 -0.506 0.000 0.956 188 K CB 0.758 32.623 32.500 -1.059 0.000 0.990 188 K HN 0.506 nan 8.250 nan 0.000 0.475 189 L N 3.308 124.465 121.223 -0.111 0.000 2.354 189 L HA 0.592 4.931 4.340 -0.001 0.000 0.269 189 L C -0.273 176.792 176.870 0.325 0.000 1.005 189 L CA -1.022 53.876 54.840 0.098 0.000 0.819 189 L CB 1.916 44.002 42.059 0.044 0.000 1.311 189 L HN 0.498 nan 8.230 nan 0.000 0.423 190 I N 0.934 121.692 120.570 0.314 0.000 2.545 190 I HA 0.303 4.472 4.170 -0.001 0.000 0.292 190 I C -0.807 175.432 176.117 0.203 0.000 1.040 190 I CA -0.500 60.948 61.300 0.247 0.000 1.068 190 I CB 1.958 40.076 38.000 0.196 0.000 1.251 190 I HN 0.542 nan 8.210 nan 0.000 0.424 191 D N 6.088 126.586 120.400 0.163 0.000 2.414 191 D HA 0.064 4.703 4.640 -0.001 0.000 0.242 191 D C -1.347 175.089 176.300 0.228 0.000 1.129 191 D CA 0.687 54.787 54.000 0.166 0.000 0.885 191 D CB 1.020 41.882 40.800 0.104 0.000 1.198 191 D HN 0.459 nan 8.370 nan 0.000 0.437 192 W N 1.567 122.878 121.300 0.017 0.000 3.129 192 W HA 0.267 4.928 4.660 0.001 0.000 0.333 192 W C -1.426 175.096 176.519 0.006 0.000 1.141 192 W CA -0.597 56.755 57.345 0.012 0.000 1.224 192 W CB 1.373 30.844 29.460 0.018 0.000 1.393 192 W HN 0.200 nan 8.180 nan 0.000 0.499 193 Q N 4.872 124.342 119.800 -0.550 0.000 2.268 193 Q HA 0.271 4.610 4.340 -0.001 0.000 0.266 193 Q C -1.481 173.954 176.000 -0.943 0.000 1.006 193 Q CA -0.840 54.660 55.803 -0.504 0.000 0.824 193 Q CB 2.048 30.656 28.738 -0.218 0.000 1.306 193 Q HN 0.500 nan 8.270 nan 0.000 0.424 194 K N 2.131 122.029 120.400 -0.837 0.000 2.172 194 K HA 0.779 5.098 4.320 -0.001 0.000 0.276 194 K C -1.497 174.956 176.600 -0.244 0.000 1.013 194 K CA -0.105 55.847 56.287 -0.558 0.000 0.913 194 K CB 1.198 33.536 32.500 -0.270 0.000 1.055 194 K HN 0.603 nan 8.250 nan 0.000 0.461 195 A N 3.122 125.834 122.820 -0.181 0.000 2.498 195 A HA 0.586 4.906 4.320 -0.001 0.000 0.298 195 A C -1.397 176.151 177.584 -0.060 0.000 1.075 195 A CA -0.774 51.204 52.037 -0.099 0.000 0.714 195 A CB 1.784 20.726 19.000 -0.097 0.000 1.299 195 A HN 0.442 nan 8.150 nan 0.000 0.407 196 V N 1.795 121.689 119.914 -0.035 0.000 2.459 196 V HA 0.551 4.671 4.120 -0.001 0.000 0.295 196 V C -0.706 175.378 176.094 -0.016 0.000 1.029 196 V CA -0.308 61.982 62.300 -0.017 0.000 0.874 196 V CB 1.338 33.157 31.823 -0.006 0.000 0.985 196 V HN 0.751 nan 8.190 nan 0.000 0.438 197 I N 3.860 124.423 120.570 -0.012 0.000 2.646 197 I HA 0.585 4.755 4.170 -0.001 0.000 0.299 197 I C -0.246 175.866 176.117 -0.008 0.000 1.036 197 I CA 0.062 61.353 61.300 -0.014 0.000 1.074 197 I CB 2.094 40.084 38.000 -0.018 0.000 1.258 197 I HN 0.875 nan 8.210 nan 0.000 0.430 198 Q N 4.694 124.488 119.800 -0.009 0.000 2.456 198 Q HA 0.515 4.855 4.340 -0.001 0.000 0.283 198 Q C -1.110 174.885 176.000 -0.008 0.000 1.084 198 Q CA -0.905 54.895 55.803 -0.006 0.000 0.801 198 Q CB 1.464 30.200 28.738 -0.004 0.000 1.434 198 Q HN 0.502 nan 8.270 nan 0.000 0.419 199 E N 1.460 121.656 120.200 -0.007 0.000 2.534 199 E HA -0.056 4.293 4.350 -0.001 0.000 0.264 199 E C -0.475 176.121 176.600 -0.007 0.000 0.981 199 E CA 0.397 56.792 56.400 -0.008 0.000 0.948 199 E CB 0.600 30.296 29.700 -0.006 0.000 0.934 199 E HN 0.301 nan 8.360 nan 0.000 0.459 200 R N 4.633 125.128 120.500 -0.008 0.000 2.489 200 R HA -0.000 4.339 4.340 -0.001 0.000 0.287 200 R C -1.582 174.714 176.300 -0.006 0.000 1.053 200 R CA -1.304 54.791 56.100 -0.007 0.000 1.036 200 R CB 0.054 30.349 30.300 -0.008 0.000 0.966 200 R HN 0.426 nan 8.270 nan 0.000 0.432 201 P HA -0.239 nan 4.420 nan 0.000 0.219 201 P C 0.328 177.626 177.300 -0.004 0.000 1.153 201 P CA 1.576 64.673 63.100 -0.004 0.000 0.865 201 P CB 0.247 31.945 31.700 -0.004 0.000 0.788 202 E N -0.660 119.538 120.200 -0.004 0.000 2.333 202 E HA -0.159 4.190 4.350 -0.001 0.000 0.198 202 E C 1.847 178.444 176.600 -0.004 0.000 1.007 202 E CA 0.892 57.290 56.400 -0.004 0.000 0.845 202 E CB -0.469 29.228 29.700 -0.004 0.000 0.766 202 E HN 0.461 nan 8.360 nan 0.000 0.507 203 E N -0.102 120.095 120.200 -0.005 0.000 2.489 203 E HA 0.073 4.422 4.350 -0.001 0.000 0.204 203 E C -0.581 176.016 176.600 -0.005 0.000 1.006 203 E CA -0.085 56.311 56.400 -0.006 0.000 0.936 203 E CB 0.828 30.524 29.700 -0.007 0.000 1.002 203 E HN -0.049 nan 8.360 nan 0.000 0.488 204 V N 3.978 123.890 119.914 -0.004 0.000 2.408 204 V HA 0.183 4.302 4.120 -0.001 0.000 0.267 204 V C -2.156 173.936 176.094 -0.003 0.000 1.047 204 V CA -1.522 60.776 62.300 -0.003 0.000 0.937 204 V CB 0.561 32.383 31.823 -0.003 0.000 0.999 204 V HN 0.137 nan 8.190 nan 0.000 0.472 205 P HA 0.152 nan 4.420 nan 0.000 0.268 205 P C 0.074 177.373 177.300 -0.002 0.000 1.204 205 P CA -0.111 62.987 63.100 -0.002 0.000 0.768 205 P CB 0.318 32.017 31.700 -0.002 0.000 0.842 206 S N 1.368 117.067 115.700 -0.002 0.000 2.559 206 S HA 0.270 4.740 4.470 -0.001 0.000 0.282 206 S C 1.599 176.199 174.600 -0.001 0.000 1.336 206 S CA 0.257 58.456 58.200 -0.001 0.000 1.037 206 S CB -0.417 62.782 63.200 -0.001 0.000 0.853 206 S HN 0.989 nan 8.310 nan 0.000 0.523 207 G N 0.980 109.780 108.800 -0.001 0.000 2.377 207 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.250 207 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.250 207 G C 0.005 174.904 174.900 -0.001 0.000 1.039 207 G CA 0.646 45.745 45.100 -0.001 0.000 0.625 207 G HN 0.810 nan 8.290 nan 0.000 0.526 208 Q N -0.502 119.297 119.800 -0.001 0.000 2.204 208 Q HA 0.713 5.053 4.340 -0.001 0.000 0.254 208 Q C -0.577 175.422 176.000 -0.001 0.000 0.981 208 Q CA -1.052 54.751 55.803 -0.001 0.000 0.897 208 Q CB 1.652 30.390 28.738 -0.001 0.000 1.273 208 Q HN 0.172 nan 8.270 nan 0.000 0.464 209 L N 2.674 123.897 121.223 -0.000 0.000 2.334 209 L HA 0.385 4.725 4.340 -0.001 0.000 0.277 209 L C -2.131 174.739 176.870 -0.000 0.000 1.075 209 L CA -1.840 53.000 54.840 -0.000 0.000 0.804 209 L CB 0.564 42.623 42.059 0.000 0.000 1.174 209 L HN 0.464 nan 8.230 nan 0.000 0.438 210 P HA 0.141 nan 4.420 nan 0.000 0.268 210 P C -0.587 176.713 177.300 0.000 0.000 1.205 210 P CA -0.150 62.949 63.100 -0.001 0.000 0.771 210 P CB 0.532 32.231 31.700 -0.002 0.000 0.858 211 R N 1.871 122.371 120.500 0.000 0.000 2.528 211 R HA 0.345 4.684 4.340 -0.001 0.000 0.271 211 R C 0.511 176.813 176.300 0.003 0.000 1.056 211 R CA -0.451 55.650 56.100 0.002 0.000 1.117 211 R CB 0.790 31.092 30.300 0.002 0.000 1.085 211 R HN 0.572 nan 8.270 nan 0.000 0.530 212 Q N 0.750 120.554 119.800 0.006 0.000 2.496 212 Q HA 0.586 4.926 4.340 -0.001 0.000 0.286 212 Q C -1.424 174.584 176.000 0.013 0.000 1.103 212 Q CA -1.114 54.693 55.803 0.007 0.000 0.813 212 Q CB 2.356 31.099 28.738 0.008 0.000 1.444 212 Q HN 0.216 nan 8.270 nan 0.000 0.443 213 L N 0.342 121.573 121.223 0.014 0.000 2.470 213 L HA 0.369 4.709 4.340 -0.001 0.000 0.268 213 L C -1.194 175.695 176.870 0.032 0.000 0.964 213 L CA -0.276 54.579 54.840 0.025 0.000 0.839 213 L CB 2.187 44.254 42.059 0.013 0.000 1.276 213 L HN 0.691 nan 8.230 nan 0.000 0.403 214 E N 4.940 125.178 120.200 0.063 0.000 2.338 214 E HA 0.511 4.860 4.350 -0.001 0.000 0.272 214 E C -0.870 175.782 176.600 0.086 0.000 1.029 214 E CA -0.410 56.029 56.400 0.064 0.000 0.872 214 E CB 0.830 30.580 29.700 0.082 0.000 1.015 214 E HN 0.635 nan 8.360 nan 0.000 0.417 215 I N 1.623 122.208 120.570 0.024 0.000 2.689 215 I HA 0.506 4.676 4.170 -0.001 0.000 0.299 215 I C -1.013 175.068 176.117 -0.061 0.000 1.059 215 I CA -1.158 60.151 61.300 0.014 0.000 1.055 215 I CB 1.671 39.652 38.000 -0.032 0.000 1.243 215 I HN 0.343 nan 8.210 nan 0.000 0.425 216 I N 5.963 126.506 120.570 -0.046 0.000 2.404 216 I HA 0.456 4.625 4.170 -0.001 0.000 0.293 216 I C -0.506 175.471 176.117 -0.233 0.000 0.992 216 I CA -0.605 60.555 61.300 -0.234 0.000 1.149 216 I CB 1.695 39.602 38.000 -0.157 0.000 1.315 216 I HN 0.567 nan 8.210 nan 0.000 0.446 217 L N 6.143 127.160 121.223 -0.343 0.000 2.305 217 L HA 0.497 4.836 4.340 -0.001 0.000 0.284 217 L C 0.090 176.819 176.870 -0.236 0.000 1.013 217 L CA -0.481 54.221 54.840 -0.232 0.000 0.819 217 L CB 1.546 43.492 42.059 -0.189 0.000 1.227 217 L HN 0.538 nan 8.230 nan 0.000 0.417 218 E N 1.853 121.962 120.200 -0.152 0.000 2.244 218 E HA 0.368 4.718 4.350 -0.001 0.000 0.266 218 E C -0.849 175.696 176.600 -0.092 0.000 0.914 218 E CA -0.755 55.596 56.400 -0.082 0.000 0.794 218 E CB 2.129 31.819 29.700 -0.016 0.000 1.210 218 E HN 0.584 nan 8.360 nan 0.000 0.414 219 D N 1.116 121.503 120.400 -0.021 0.000 3.798 219 D HA -0.242 4.397 4.640 -0.001 0.000 0.150 219 D C 0.533 176.817 176.300 -0.026 0.000 0.953 219 D CA 1.957 55.952 54.000 -0.009 0.000 1.089 219 D CB -0.838 39.950 40.800 -0.020 0.000 0.535 219 D HN 0.762 nan 8.370 nan 0.000 0.563 220 D N 0.559 120.932 120.400 -0.045 0.000 2.371 220 D HA -0.042 4.598 4.640 -0.001 0.000 0.221 220 D C 2.134 178.406 176.300 -0.046 0.000 0.986 220 D CA 0.511 54.499 54.000 -0.020 0.000 0.899 220 D CB -0.581 40.233 40.800 0.023 0.000 0.902 220 D HN 0.532 nan 8.370 nan 0.000 0.530 221 L N 0.188 121.357 121.223 -0.090 0.000 2.478 221 L HA 0.068 4.407 4.340 -0.001 0.000 0.223 221 L C 0.800 177.628 176.870 -0.070 0.000 1.140 221 L CA -0.075 54.715 54.840 -0.084 0.000 0.842 221 L CB 0.079 42.069 42.059 -0.115 0.000 0.953 221 L HN -0.084 nan 8.230 nan 0.000 0.452 222 V N 1.151 121.030 119.914 -0.058 0.000 2.673 222 V HA -0.103 4.016 4.120 -0.001 0.000 0.303 222 V C 0.639 176.713 176.094 -0.033 0.000 1.046 222 V CA 0.575 62.846 62.300 -0.049 0.000 1.126 222 V CB 0.738 32.551 31.823 -0.018 0.000 0.934 222 V HN 0.473 nan 8.190 nan 0.000 0.487 223 D N 2.712 123.090 120.400 -0.037 0.000 2.945 223 D HA -0.159 4.480 4.640 -0.001 0.000 0.225 223 D C 1.416 177.702 176.300 -0.023 0.000 1.158 223 D CA 1.371 55.356 54.000 -0.025 0.000 0.805 223 D CB -0.956 39.838 40.800 -0.010 0.000 1.098 223 D HN 0.873 nan 8.370 nan 0.000 0.426 224 S N -1.927 113.754 115.700 -0.032 0.000 2.593 224 S HA 0.528 4.997 4.470 -0.001 0.000 0.217 224 S C 0.692 175.277 174.600 -0.025 0.000 0.966 224 S CA 0.476 58.660 58.200 -0.026 0.000 0.914 224 S CB 0.943 64.125 63.200 -0.030 0.000 0.776 224 S HN 0.626 nan 8.310 nan 0.000 0.523 225 A N 1.232 124.036 122.820 -0.028 0.000 2.601 225 A HA 0.785 5.104 4.320 -0.001 0.000 0.291 225 A C -1.040 176.530 177.584 -0.024 0.000 1.075 225 A CA -1.430 50.592 52.037 -0.024 0.000 0.671 225 A CB 1.062 20.046 19.000 -0.027 0.000 1.277 225 A HN 0.524 nan 8.150 nan 0.000 0.417 226 R N -0.211 120.277 120.500 -0.019 0.000 2.867 226 R HA 0.769 5.108 4.340 -0.001 0.000 0.268 226 R C -3.066 173.225 176.300 -0.015 0.000 1.014 226 R CA -2.122 53.968 56.100 -0.016 0.000 0.946 226 R CB 0.778 31.071 30.300 -0.012 0.000 1.208 226 R HN 0.362 nan 8.270 nan 0.000 0.477 227 P HA 0.010 nan 4.420 nan 0.000 0.265 227 P C 0.560 177.854 177.300 -0.009 0.000 1.193 227 P CA 1.259 64.352 63.100 -0.011 0.000 0.765 227 P CB 0.670 32.365 31.700 -0.008 0.000 0.823 228 G N 1.803 110.597 108.800 -0.009 0.000 2.258 228 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.233 228 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.233 228 G C -0.056 174.839 174.900 -0.009 0.000 1.006 228 G CA -0.236 44.859 45.100 -0.008 0.000 0.620 228 G HN 0.515 nan 8.290 nan 0.000 0.511 229 D N 0.662 121.056 120.400 -0.011 0.000 2.414 229 D HA 0.407 5.047 4.640 -0.001 0.000 0.242 229 D C 0.875 177.167 176.300 -0.012 0.000 1.129 229 D CA -0.068 53.925 54.000 -0.011 0.000 0.885 229 D CB 0.754 41.546 40.800 -0.014 0.000 1.198 229 D HN 0.513 nan 8.370 nan 0.000 0.437 230 R N 1.641 122.134 120.500 -0.011 0.000 2.267 230 R HA 0.377 4.716 4.340 -0.001 0.000 0.319 230 R C -0.782 175.510 176.300 -0.013 0.000 1.067 230 R CA -0.526 55.567 56.100 -0.011 0.000 0.936 230 R CB 0.333 30.627 30.300 -0.009 0.000 1.006 230 R HN 0.278 nan 8.270 nan 0.000 0.452 231 V N 0.862 120.766 119.914 -0.016 0.000 2.735 231 V HA 0.511 4.630 4.120 -0.001 0.000 0.310 231 V C -0.718 175.363 176.094 -0.021 0.000 1.061 231 V CA -1.086 61.203 62.300 -0.019 0.000 0.913 231 V CB 2.010 33.819 31.823 -0.024 0.000 1.005 231 V HN 0.709 nan 8.190 nan 0.000 0.428 232 K N 3.161 123.548 120.400 -0.021 0.000 2.268 232 K HA 0.556 4.875 4.320 -0.001 0.000 0.276 232 K C -0.450 176.131 176.600 -0.031 0.000 1.080 232 K CA -0.413 55.859 56.287 -0.025 0.000 0.910 232 K CB 1.580 34.067 32.500 -0.020 0.000 1.163 232 K HN 0.929 nan 8.250 nan 0.000 0.465 233 V N 0.689 120.581 119.914 -0.037 0.000 2.481 233 V HA 0.484 4.603 4.120 -0.001 0.000 0.286 233 V C -0.159 175.904 176.094 -0.052 0.000 1.042 233 V CA -0.341 61.933 62.300 -0.044 0.000 0.928 233 V CB 1.596 33.391 31.823 -0.047 0.000 0.986 233 V HN 0.492 nan 8.190 nan 0.000 0.462 234 T N 4.400 118.921 114.554 -0.055 0.000 2.807 234 T HA 0.881 5.230 4.350 -0.001 0.000 0.279 234 T C 0.289 174.947 174.700 -0.071 0.000 0.993 234 T CA 0.316 62.376 62.100 -0.066 0.000 0.970 234 T CB 1.212 70.045 68.868 -0.060 0.000 0.950 234 T HN 1.510 nan 8.240 nan 0.000 0.441 235 G N 1.885 110.635 108.800 -0.084 0.000 2.428 235 G HA2 0.540 4.499 3.960 -0.001 0.000 0.305 235 G HA3 0.540 4.499 3.960 -0.001 0.000 0.305 235 G C -1.967 172.868 174.900 -0.108 0.000 1.260 235 G CA -0.736 44.310 45.100 -0.090 0.000 0.853 235 G HN 0.666 nan 8.290 nan 0.000 0.480 236 I N 1.345 121.842 120.570 -0.122 0.000 2.406 236 I HA 0.399 4.568 4.170 -0.001 0.000 0.290 236 I C -0.163 175.835 176.117 -0.199 0.000 0.999 236 I CA -0.502 60.712 61.300 -0.143 0.000 1.124 236 I CB 1.652 39.573 38.000 -0.131 0.000 1.289 236 I HN 0.226 nan 8.210 nan 0.000 0.441 237 L N 5.132 126.239 121.223 -0.192 0.000 2.418 237 L HA 0.401 4.740 4.340 -0.001 0.000 0.265 237 L C -0.334 176.362 176.870 -0.289 0.000 1.143 237 L CA 0.245 54.938 54.840 -0.244 0.000 0.809 237 L CB 0.859 42.824 42.059 -0.158 0.000 1.124 237 L HN 0.569 nan 8.230 nan 0.000 0.456 238 D N 0.363 120.507 120.400 -0.426 0.000 2.615 238 D HA 0.439 5.079 4.640 -0.001 0.000 0.267 238 D C -1.061 175.135 176.300 -0.172 0.000 1.236 238 D CA -0.458 53.344 54.000 -0.329 0.000 0.839 238 D CB 1.857 42.426 40.800 -0.386 0.000 1.380 238 D HN 0.323 nan 8.370 nan 0.000 0.433 239 I N -0.980 119.589 120.570 -0.002 0.000 2.488 239 I HA 0.517 4.686 4.170 -0.001 0.000 0.299 239 I C -0.002 176.308 176.117 0.322 0.000 0.984 239 I CA -0.802 60.580 61.300 0.136 0.000 1.250 239 I CB 1.333 39.316 38.000 -0.028 0.000 1.389 239 I HN 0.163 nan 8.210 nan 0.000 0.488 240 K N 5.365 126.010 120.400 0.409 0.000 2.164 240 K HA 0.550 4.869 4.320 -0.001 0.000 0.258 240 K C -1.134 175.662 176.600 0.327 0.000 0.951 240 K CA -0.650 55.815 56.287 0.297 0.000 0.844 240 K CB 1.651 34.192 32.500 0.069 0.000 1.099 240 K HN 0.859 nan 8.250 nan 0.000 0.435 241 Q N 2.646 122.573 119.800 0.212 0.000 2.394 241 Q HA 0.350 4.689 4.340 -0.001 0.000 0.273 241 Q C -1.085 174.987 176.000 0.119 0.000 1.089 241 Q CA -0.950 55.000 55.803 0.245 0.000 0.812 241 Q CB 2.437 31.308 28.738 0.221 0.000 1.353 241 Q HN 0.712 nan 8.270 nan 0.000 0.438 242 D N 0.396 120.860 120.400 0.106 0.000 2.412 242 D HA 0.001 4.640 4.640 -0.001 0.000 0.298 242 D C 0.454 176.781 176.300 0.046 0.000 1.136 242 D CA 0.568 54.598 54.000 0.050 0.000 0.988 242 D CB 0.714 41.530 40.800 0.027 0.000 1.712 242 D HN 0.562 nan 8.370 nan 0.000 0.503 243 S N 1.297 117.030 115.700 0.055 0.000 2.711 243 S HA 0.342 4.811 4.470 -0.001 0.000 0.247 243 S C -2.362 172.281 174.600 0.072 0.000 1.079 243 S CA -0.838 57.389 58.200 0.046 0.000 1.050 243 S CB 0.586 63.798 63.200 0.020 0.000 0.885 243 S HN 0.009 nan 8.310 nan 0.000 0.498 244 P HA 0.376 nan 4.420 nan 0.000 0.275 244 P C 1.066 178.423 177.300 0.096 0.000 1.266 244 P CA 0.024 63.214 63.100 0.150 0.000 0.793 244 P CB 0.698 32.512 31.700 0.190 0.000 1.074 245 V N -4.417 115.553 119.914 0.093 0.000 0.497 245 V HA -0.278 3.841 4.120 -0.001 0.000 0.072 245 V C 0.911 177.037 176.094 0.054 0.000 2.746 245 V CA 2.212 64.550 62.300 0.063 0.000 3.772 245 V CB -2.080 29.773 31.823 0.049 0.000 1.136 245 V HN 0.672 nan 8.190 nan 0.000 1.139 246 K N 0.623 121.057 120.400 0.056 0.000 2.276 246 K HA 0.465 4.784 4.320 -0.001 0.000 0.283 246 K C 0.768 177.394 176.600 0.043 0.000 1.044 246 K CA 0.038 56.349 56.287 0.040 0.000 0.944 246 K CB 1.076 33.594 32.500 0.030 0.000 1.012 246 K HN 0.317 nan 8.250 nan 0.000 0.472 247 R N 1.880 122.400 120.500 0.033 0.000 2.149 247 R HA 0.104 4.444 4.340 -0.001 0.000 0.177 247 R C 1.474 177.785 176.300 0.019 0.000 0.933 247 R CA 1.814 57.931 56.100 0.029 0.000 1.168 247 R CB -1.026 29.288 30.300 0.023 0.000 0.669 247 R HN 0.975 nan 8.270 nan 0.000 0.554 248 G N -1.328 107.479 108.800 0.011 0.000 4.982 248 G HA2 -0.434 3.525 3.960 -0.001 0.000 0.351 248 G HA3 -0.434 3.525 3.960 -0.001 0.000 0.351 248 G C 0.776 175.675 174.900 -0.003 0.000 1.462 248 G CA 2.175 47.277 45.100 0.003 0.000 1.248 248 G HN 0.756 nan 8.290 nan 0.000 0.842 249 S N -1.743 113.951 115.700 -0.010 0.000 4.390 249 S HA 0.508 4.978 4.470 -0.001 0.000 0.188 249 S C 0.930 175.508 174.600 -0.038 0.000 1.268 249 S CA 0.704 58.893 58.200 -0.019 0.000 1.105 249 S CB 0.373 63.557 63.200 -0.027 0.000 2.050 249 S HN 1.877 nan 8.310 nan 0.000 0.689 250 R N 1.599 122.047 120.500 -0.088 0.000 3.950 250 R HA -0.165 4.174 4.340 -0.001 0.000 0.351 250 R C 1.480 177.698 176.300 -0.137 0.000 0.245 250 R CA 2.213 58.198 56.100 -0.192 0.000 1.155 250 R CB -2.168 27.942 30.300 -0.315 0.000 0.980 250 R HN 2.295 nan 8.270 nan 0.000 0.569 251 A N -2.152 120.628 122.820 -0.067 0.000 4.115 251 A HA -0.202 4.117 4.320 -0.001 0.000 0.268 251 A C 0.429 178.082 177.584 0.116 0.000 0.917 251 A CA 1.617 53.727 52.037 0.121 0.000 1.090 251 A CB -1.639 17.411 19.000 0.084 0.000 1.067 251 A HN 0.642 nan 8.150 nan 0.000 0.828 252 V N -0.031 119.771 119.914 -0.187 0.000 2.495 252 V HA 0.736 4.856 4.120 -0.001 0.000 0.298 252 V C -0.433 175.433 176.094 -0.380 0.000 1.031 252 V CA -0.362 61.869 62.300 -0.115 0.000 0.871 252 V CB 1.446 33.211 31.823 -0.096 0.000 0.988 252 V HN 0.409 nan 8.190 nan 0.000 0.432 253 F N 1.544 121.511 119.950 0.028 0.000 2.588 253 F HA 0.549 5.076 4.527 -0.000 0.000 0.314 253 F C 0.147 175.974 175.800 0.045 0.000 1.069 253 F CA -0.868 57.156 58.000 0.040 0.000 0.931 253 F CB 1.815 40.843 39.000 0.047 0.000 1.260 253 F HN 0.396 nan 8.300 nan 0.000 0.465 254 D N 1.388 121.926 120.400 0.230 0.000 2.312 254 D HA 0.431 5.071 4.640 -0.001 0.000 0.248 254 D C -0.338 176.097 176.300 0.226 0.000 1.086 254 D CA 0.049 54.156 54.000 0.177 0.000 0.948 254 D CB 1.207 42.088 40.800 0.135 0.000 1.162 254 D HN 0.256 nan 8.370 nan 0.000 0.446 255 I N 1.259 121.929 120.570 0.167 0.000 2.437 255 I HA 0.326 4.495 4.170 -0.001 0.000 0.298 255 I C -0.720 175.524 176.117 0.211 0.000 0.984 255 I CA -0.677 60.702 61.300 0.131 0.000 1.214 255 I CB 0.741 38.774 38.000 0.056 0.000 1.365 255 I HN 0.362 nan 8.210 nan 0.000 0.469 256 Y N 4.171 124.485 120.300 0.024 0.000 2.588 256 Y HA 0.639 5.190 4.550 0.001 0.000 0.343 256 Y C -0.958 174.937 175.900 -0.009 0.000 1.065 256 Y CA -1.500 56.606 58.100 0.010 0.000 1.038 256 Y CB 1.374 39.849 38.460 0.024 0.000 1.297 256 Y HN 0.475 nan 8.280 nan 0.000 0.467 257 M N 3.714 123.263 119.600 -0.084 0.000 2.180 257 M HA 0.450 4.929 4.480 -0.001 0.000 0.350 257 M C -1.178 175.059 176.300 -0.104 0.000 1.125 257 M CA -0.806 54.389 55.300 -0.176 0.000 1.031 257 M CB 1.140 33.687 32.600 -0.089 0.000 1.623 257 M HN 0.693 nan 8.290 nan 0.000 0.451 258 K N 4.882 125.172 120.400 -0.183 0.000 2.273 258 K HA 0.318 4.637 4.320 -0.001 0.000 0.287 258 K C -1.627 174.935 176.600 -0.063 0.000 1.089 258 K CA -0.315 55.943 56.287 -0.048 0.000 0.909 258 K CB 0.199 32.674 32.500 -0.042 0.000 1.123 258 K HN 0.613 nan 8.250 nan 0.000 0.473 259 V N 4.124 124.004 119.914 -0.057 0.000 2.508 259 V HA 0.043 4.162 4.120 -0.001 0.000 0.281 259 V C 1.302 177.350 176.094 -0.075 0.000 1.041 259 V CA 0.174 62.431 62.300 -0.072 0.000 1.016 259 V CB 0.989 32.764 31.823 -0.080 0.000 0.984 259 V HN 0.945 nan 8.190 nan 0.000 0.478 260 S N 3.026 118.685 115.700 -0.068 0.000 2.441 260 S HA 0.115 4.585 4.470 -0.001 0.000 0.224 260 S C 0.758 175.327 174.600 -0.052 0.000 1.043 260 S CA 0.613 58.778 58.200 -0.059 0.000 0.948 260 S CB 0.198 63.367 63.200 -0.051 0.000 0.810 260 S HN 1.029 nan 8.310 nan 0.000 0.504 261 S N -0.261 115.411 115.700 -0.046 0.000 2.570 261 S HA 0.710 5.179 4.470 -0.001 0.000 0.270 261 S C -1.197 173.382 174.600 -0.035 0.000 1.149 261 S CA -0.839 57.342 58.200 -0.032 0.000 0.837 261 S CB 1.551 64.746 63.200 -0.008 0.000 1.124 261 S HN 0.431 nan 8.310 nan 0.000 0.465 262 I N 0.522 121.076 120.570 -0.027 0.000 2.722 262 I HA 0.563 4.732 4.170 -0.001 0.000 0.292 262 I C -1.824 174.284 176.117 -0.015 0.000 1.267 262 I CA -0.425 60.858 61.300 -0.027 0.000 1.036 262 I CB 1.913 39.890 38.000 -0.037 0.000 1.281 262 I HN 0.918 nan 8.210 nan 0.000 0.423 263 E N 6.184 126.377 120.200 -0.013 0.000 2.238 263 E HA 0.556 4.905 4.350 -0.001 0.000 0.267 263 E C -1.328 175.267 176.600 -0.010 0.000 0.887 263 E CA -0.972 55.425 56.400 -0.006 0.000 0.769 263 E CB 3.062 32.763 29.700 0.001 0.000 1.187 263 E HN 0.318 nan 8.360 nan 0.000 0.416 264 V N 2.191 122.100 119.914 -0.008 0.000 2.617 264 V HA 0.223 4.343 4.120 -0.001 0.000 0.298 264 V C 0.134 176.225 176.094 -0.006 0.000 1.048 264 V CA -0.301 61.993 62.300 -0.009 0.000 0.964 264 V CB 1.490 33.307 31.823 -0.010 0.000 1.004 264 V HN 0.954 nan 8.190 nan 0.000 0.466 265 S N 0.000 115.695 115.700 -0.008 0.000 2.498 265 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 265 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 265 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 265 S HN 0.000 nan 8.310 nan 0.000 0.517