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 2rfw_1_C DATA FIRST_RESID 2 DATA SEQUENCE RAGNETPENH PPLTWQRcTA PGNcQTVNAE VVIDANWRWL HDDNMQNcYD DATA SEQUENCE GNQWTNAcST ATDcAEKcMI EGAGDYLGTY GASTSGDALT LKFVTKHEYG DATA SEQUENCE TNVGSRFYLM NGPDKYQMFN LMGNELAFDV DLSTVEcGIN SALYFVAMEE DATA SEQUENCE DGGMASYPSN QAGARYGTGY cDAQcARDLK FVGGKANIEG WKSSTSDPNA DATA SEQUENCE GVGPYGSccA EIDVWESNAY AFAFTPHAcT TNEYHVcETT NcGGTYSEDR DATA SEQUENCE FAGKcDANGc DYNPYRMGNP DFYGKGKTLD TSRKFTVVSR FEENKLSQYF DATA SEQUENCE IQDGRKIEIP PPTWEGMPNS SEITPELcST MFDVFNDRNR FEEVGGFEQL DATA SEQUENCE NNALRVPMVL VMSIWDDHYA NMLWLDSIYP PEKEGQPGAA RGDcPTDSGV DATA SEQUENCE PAEVEAQFPD AQVVWSNIRF GPIGSTYDF 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.077 176.300 -0.372 0.000 0.893 2 R CA 0.000 55.949 56.100 -0.252 0.000 0.921 2 R CB 0.000 30.186 30.300 -0.191 0.000 0.687 3 A N 0.428 123.032 122.820 -0.361 0.000 2.331 3 A HA 0.629 4.948 4.320 -0.001 0.000 0.283 3 A C 0.207 177.549 177.584 -0.403 0.000 1.142 3 A CA 0.203 51.894 52.037 -0.576 0.000 0.812 3 A CB 0.690 19.483 19.000 -0.345 0.000 1.074 3 A HN 0.668 nan 8.150 nan 0.000 0.497 4 G N 0.494 109.031 108.800 -0.439 0.000 2.415 4 G HA2 0.370 4.330 3.960 -0.001 0.000 0.269 4 G HA3 0.370 4.330 3.960 -0.001 0.000 0.269 4 G C 0.172 175.052 174.900 -0.034 0.000 1.209 4 G CA -0.541 44.422 45.100 -0.228 0.000 0.835 4 G HN 0.811 nan 8.290 nan 0.000 0.534 5 N N 0.397 119.108 118.700 0.017 0.000 2.214 5 N HA 0.001 4.741 4.740 -0.001 0.000 0.214 5 N C 0.842 176.405 175.510 0.087 0.000 1.132 5 N CA -0.223 52.863 53.050 0.060 0.000 0.856 5 N CB 0.849 39.358 38.487 0.036 0.000 1.020 5 N HN 0.512 nan 8.380 nan 0.000 0.509 6 E N 0.566 120.841 120.200 0.124 0.000 2.060 6 E HA 0.037 4.386 4.350 -0.001 0.000 0.189 6 E C 0.346 177.051 176.600 0.176 0.000 0.974 6 E CA 0.921 57.416 56.400 0.158 0.000 0.808 6 E CB 0.078 29.912 29.700 0.223 0.000 0.768 6 E HN 0.007 nan 8.360 nan 0.000 0.453 7 T N 3.657 118.336 114.554 0.210 0.000 2.794 7 T HA 0.346 4.695 4.350 -0.001 0.000 0.280 7 T C -2.562 172.236 174.700 0.163 0.000 0.987 7 T CA -1.540 60.675 62.100 0.191 0.000 0.993 7 T CB 1.826 70.834 68.868 0.233 0.000 0.939 7 T HN -0.133 nan 8.240 nan 0.000 0.449 8 P HA 0.221 nan 4.420 nan 0.000 0.267 8 P C -0.461 176.888 177.300 0.081 0.000 1.205 8 P CA -0.322 62.829 63.100 0.085 0.000 0.765 8 P CB 0.447 32.178 31.700 0.052 0.000 0.828 9 E N 3.339 123.569 120.200 0.051 0.000 2.152 9 E HA 0.166 4.515 4.350 -0.001 0.000 0.285 9 E C -0.802 175.748 176.600 -0.085 0.000 1.043 9 E CA -0.120 56.271 56.400 -0.015 0.000 0.839 9 E CB -0.296 29.272 29.700 -0.219 0.000 1.069 9 E HN 0.171 nan 8.360 nan 0.000 0.399 10 N N 3.975 122.702 118.700 0.045 0.000 2.569 10 N HA 0.159 4.899 4.740 -0.001 0.000 0.254 10 N C -1.283 174.367 175.510 0.234 0.000 1.004 10 N CA -0.497 52.574 53.050 0.034 0.000 0.904 10 N CB 0.653 39.189 38.487 0.082 0.000 1.165 10 N HN 0.507 nan 8.380 nan 0.000 0.513 11 H N 0.988 120.163 119.070 0.174 0.000 2.767 11 H HA 0.216 4.772 4.556 -0.001 0.000 0.316 11 H C -1.976 173.386 175.328 0.056 0.000 1.059 11 H CA -1.648 54.484 56.048 0.141 0.000 1.461 11 H CB 0.376 30.185 29.762 0.079 0.000 1.475 11 H HN 0.221 nan 8.280 nan 0.000 0.531 12 P HA -0.042 nan 4.420 nan 0.000 0.261 12 P C -2.390 174.928 177.300 0.030 0.000 1.183 12 P CA -0.842 62.263 63.100 0.007 0.000 0.761 12 P CB 0.208 31.818 31.700 -0.149 0.000 0.785 13 P HA 0.187 nan 4.420 nan 0.000 0.275 13 P C -1.055 176.269 177.300 0.041 0.000 1.228 13 P CA 0.018 63.150 63.100 0.053 0.000 0.786 13 P CB 0.720 32.448 31.700 0.047 0.000 0.927 14 L N 2.531 123.797 121.223 0.073 0.000 2.482 14 L HA 0.503 4.843 4.340 -0.001 0.000 0.263 14 L C -0.261 176.698 176.870 0.148 0.000 0.957 14 L CA -0.147 54.746 54.840 0.089 0.000 0.836 14 L CB 2.102 44.204 42.059 0.071 0.000 1.324 14 L HN 0.524 nan 8.230 nan 0.000 0.406 15 T N 0.902 115.535 114.554 0.131 0.000 2.927 15 T HA 0.761 5.111 4.350 -0.001 0.000 0.281 15 T C -0.518 174.343 174.700 0.268 0.000 0.998 15 T CA -0.484 61.692 62.100 0.127 0.000 1.019 15 T CB 1.293 70.182 68.868 0.035 0.000 1.061 15 T HN 0.792 nan 8.240 nan 0.000 0.518 16 W N -0.354 120.993 121.300 0.077 0.000 3.018 16 W HA 0.583 5.242 4.660 -0.001 0.000 0.382 16 W C -1.986 174.599 176.519 0.109 0.000 1.161 16 W CA -1.158 56.252 57.345 0.108 0.000 1.144 16 W CB 1.081 30.630 29.460 0.149 0.000 1.499 16 W HN 0.668 nan 8.180 nan 0.000 0.596 17 Q N 1.787 121.778 119.800 0.317 0.000 2.310 17 Q HA 0.351 4.691 4.340 -0.001 0.000 0.270 17 Q C -0.618 175.489 176.000 0.178 0.000 1.025 17 Q CA -0.802 55.025 55.803 0.041 0.000 0.772 17 Q CB 3.375 32.169 28.738 0.093 0.000 1.253 17 Q HN 0.358 nan 8.270 nan 0.000 0.450 18 R N 2.277 122.688 120.500 -0.148 0.000 2.221 18 R HA 0.419 4.759 4.340 -0.001 0.000 0.327 18 R C -1.172 175.211 176.300 0.139 0.000 1.033 18 R CA -0.117 56.079 56.100 0.159 0.000 0.887 18 R CB 0.374 30.680 30.300 0.010 0.000 1.057 18 R HN 0.668 nan 8.270 nan 0.000 0.455 19 c N 2.672 121.398 118.600 0.210 0.000 2.397 19 c HA 0.413 4.983 4.570 -0.001 0.000 0.343 19 c C 1.556 175.710 174.090 0.107 0.000 1.188 19 c CA -0.550 55.846 56.329 0.113 0.000 1.992 19 c CB 1.838 44.400 42.510 0.087 0.000 2.358 19 c HN 0.948 nan 8.230 nan 0.000 0.518 20 T N -1.401 113.190 114.554 0.063 0.000 2.969 20 T HA 0.546 4.896 4.350 -0.001 0.000 0.250 20 T C 0.212 174.938 174.700 0.044 0.000 1.021 20 T CA 0.596 62.731 62.100 0.059 0.000 1.003 20 T CB 0.265 69.159 68.868 0.043 0.000 1.040 20 T HN 1.321 nan 8.240 nan 0.000 0.492 21 A N 1.032 123.870 122.820 0.029 0.000 2.522 21 A HA 0.627 4.947 4.320 -0.001 0.000 0.294 21 A C -3.327 174.256 177.584 -0.003 0.000 1.001 21 A CA -1.437 50.610 52.037 0.016 0.000 0.642 21 A CB 0.051 19.058 19.000 0.012 0.000 1.326 21 A HN -0.023 nan 8.150 nan 0.000 0.435 22 P HA 0.329 nan 4.420 nan 0.000 0.264 22 P C 1.211 178.487 177.300 -0.041 0.000 1.183 22 P CA 2.400 65.476 63.100 -0.040 0.000 0.763 22 P CB 0.631 32.309 31.700 -0.036 0.000 0.807 23 G N 2.674 111.440 108.800 -0.055 0.000 2.284 23 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.247 23 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.247 23 G C 0.282 175.163 174.900 -0.031 0.000 1.012 23 G CA -0.243 44.832 45.100 -0.041 0.000 0.618 23 G HN 0.561 nan 8.290 nan 0.000 0.521 24 N N 1.012 119.697 118.700 -0.025 0.000 2.699 24 N HA 0.558 5.298 4.740 -0.001 0.000 0.232 24 N C -0.679 174.826 175.510 -0.009 0.000 1.027 24 N CA 0.165 53.206 53.050 -0.014 0.000 0.920 24 N CB 0.612 39.096 38.487 -0.004 0.000 1.148 24 N HN 0.401 nan 8.380 nan 0.000 0.509 25 c N 0.914 119.504 118.600 -0.016 0.000 2.698 25 c HA 0.486 5.056 4.570 -0.001 0.000 0.309 25 c C 0.126 174.197 174.090 -0.032 0.000 1.186 25 c CA -1.058 55.264 56.329 -0.011 0.000 1.474 25 c CB 1.818 44.321 42.510 -0.012 0.000 2.020 25 c HN 0.602 nan 8.230 nan 0.000 0.474 26 Q N 1.031 120.800 119.800 -0.053 0.000 2.241 26 Q HA 0.627 4.967 4.340 -0.001 0.000 0.262 26 Q C -0.932 174.974 176.000 -0.157 0.000 1.014 26 Q CA -0.108 55.641 55.803 -0.089 0.000 0.885 26 Q CB 1.396 30.085 28.738 -0.083 0.000 1.311 26 Q HN 0.668 nan 8.270 nan 0.000 0.461 27 T N 1.782 116.244 114.554 -0.154 0.000 2.771 27 T HA 0.410 4.759 4.350 -0.001 0.000 0.291 27 T C -0.666 173.860 174.700 -0.289 0.000 0.954 27 T CA -0.463 61.521 62.100 -0.193 0.000 1.045 27 T CB 0.804 69.606 68.868 -0.110 0.000 0.917 27 T HN 0.415 nan 8.240 nan 0.000 0.484 28 V N 4.568 124.188 119.914 -0.490 0.000 2.459 28 V HA 0.387 4.507 4.120 -0.001 0.000 0.295 28 V C 0.045 175.955 176.094 -0.306 0.000 1.029 28 V CA -1.181 60.810 62.300 -0.515 0.000 0.874 28 V CB 1.513 32.757 31.823 -0.966 0.000 0.985 28 V HN 0.857 nan 8.190 nan 0.000 0.438 29 N N 3.149 121.769 118.700 -0.132 0.000 2.558 29 N HA 0.625 5.365 4.740 -0.001 0.000 0.233 29 N C 0.042 175.578 175.510 0.043 0.000 1.038 29 N CA -0.208 52.825 53.050 -0.029 0.000 0.934 29 N CB 1.464 39.938 38.487 -0.021 0.000 1.175 29 N HN 0.868 nan 8.380 nan 0.000 0.512 30 A N 2.331 125.225 122.820 0.123 0.000 2.869 30 A HA 0.635 4.954 4.320 -0.001 0.000 0.244 30 A C -0.105 177.571 177.584 0.153 0.000 1.374 30 A CA -0.386 51.769 52.037 0.196 0.000 0.913 30 A CB 0.868 20.108 19.000 0.400 0.000 1.589 30 A HN 0.631 nan 8.150 nan 0.000 0.485 31 E N -1.785 118.506 120.200 0.151 0.000 2.460 31 E HA 0.625 4.974 4.350 -0.001 0.000 0.277 31 E C -1.542 175.102 176.600 0.073 0.000 1.010 31 E CA -0.874 55.599 56.400 0.122 0.000 0.838 31 E CB 1.501 31.312 29.700 0.186 0.000 1.448 31 E HN 0.920 nan 8.360 nan 0.000 0.462 32 V N -1.855 118.079 119.914 0.033 0.000 2.971 32 V HA 0.780 4.900 4.120 -0.001 0.000 0.309 32 V C -0.872 175.212 176.094 -0.016 0.000 1.130 32 V CA -0.946 61.346 62.300 -0.012 0.000 0.964 32 V CB 1.523 33.284 31.823 -0.103 0.000 1.029 32 V HN 0.560 nan 8.190 nan 0.000 0.427 33 V N 4.502 124.438 119.914 0.037 0.000 2.686 33 V HA 0.628 4.747 4.120 -0.001 0.000 0.306 33 V C -0.572 175.452 176.094 -0.117 0.000 1.065 33 V CA -0.620 61.687 62.300 0.012 0.000 0.894 33 V CB 1.843 33.550 31.823 -0.194 0.000 1.004 33 V HN 1.022 nan 8.190 nan 0.000 0.424 34 I N 4.952 125.358 120.570 -0.274 0.000 2.638 34 I HA 0.265 4.434 4.170 -0.001 0.000 0.286 34 I C 0.675 176.530 176.117 -0.437 0.000 1.088 34 I CA -0.069 60.618 61.300 -1.021 0.000 1.397 34 I CB 0.764 38.074 38.000 -1.149 0.000 1.414 34 I HN 0.824 nan 8.210 nan 0.000 0.566 35 D N 5.452 125.492 120.400 -0.600 0.000 2.571 35 D HA -0.100 4.539 4.640 -0.001 0.000 0.231 35 D C 0.845 177.247 176.300 0.171 0.000 1.133 35 D CA 0.564 54.534 54.000 -0.050 0.000 0.862 35 D CB 1.301 42.034 40.800 -0.112 0.000 1.179 35 D HN 0.737 nan 8.370 nan 0.000 0.474 36 A N 4.452 127.421 122.820 0.248 0.000 2.070 36 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 36 A C 1.911 179.605 177.584 0.183 0.000 1.159 36 A CA 1.197 53.355 52.037 0.202 0.000 0.656 36 A CB -0.289 18.811 19.000 0.166 0.000 0.800 36 A HN 0.689 nan 8.150 nan 0.000 0.453 37 N N -1.134 117.703 118.700 0.229 0.000 2.459 37 N HA -0.090 4.650 4.740 -0.001 0.000 0.181 37 N C 1.219 176.682 175.510 -0.078 0.000 1.046 37 N CA 0.780 53.836 53.050 0.011 0.000 0.904 37 N CB -0.176 38.238 38.487 -0.122 0.000 0.964 37 N HN 0.709 nan 8.380 nan 0.000 0.444 38 W N 1.345 122.598 121.300 -0.079 0.000 3.047 38 W HA 0.097 4.756 4.660 -0.001 0.000 0.250 38 W C -0.049 176.505 176.519 0.058 0.000 1.314 38 W CA -0.175 57.136 57.345 -0.057 0.000 1.540 38 W CB 0.173 29.459 29.460 -0.290 0.000 1.127 38 W HN 0.055 nan 8.180 nan 0.000 0.679 39 R N -0.825 119.820 120.500 0.242 0.000 2.720 39 R HA 0.232 4.572 4.340 -0.001 0.000 0.272 39 R C -0.452 176.013 176.300 0.275 0.000 0.991 39 R CA -1.001 55.273 56.100 0.290 0.000 1.010 39 R CB 0.512 30.963 30.300 0.251 0.000 1.141 39 R HN -0.283 nan 8.270 nan 0.000 0.494 40 W N 2.564 123.932 121.300 0.112 0.000 2.409 40 W HA 0.039 4.699 4.660 -0.001 0.000 0.338 40 W C -1.012 175.511 176.519 0.007 0.000 1.273 40 W CA -0.111 57.283 57.345 0.083 0.000 1.299 40 W CB 0.030 29.570 29.460 0.134 0.000 1.192 40 W HN 0.446 nan 8.180 nan 0.000 0.565 41 L N 7.394 128.657 121.223 0.065 0.000 2.349 41 L HA 0.319 4.659 4.340 -0.001 0.000 0.278 41 L C -0.299 176.402 176.870 -0.281 0.000 0.996 41 L CA -0.671 54.045 54.840 -0.206 0.000 0.825 41 L CB 1.179 43.196 42.059 -0.071 0.000 1.243 41 L HN 0.629 nan 8.230 nan 0.000 0.412 42 H N 0.488 119.291 119.070 -0.446 0.000 2.977 42 H HA 0.647 5.203 4.556 -0.001 0.000 0.350 42 H C -1.562 173.623 175.328 -0.239 0.000 1.238 42 H CA -1.188 54.629 56.048 -0.386 0.000 1.124 42 H CB 1.094 30.422 29.762 -0.723 0.000 1.866 42 H HN 0.411 nan 8.280 nan 0.000 0.550 43 D N -0.100 120.363 120.400 0.105 0.000 2.385 43 D HA 0.046 4.685 4.640 -0.001 0.000 0.254 43 D C 0.340 176.722 176.300 0.138 0.000 1.053 43 D CA -0.331 53.713 54.000 0.074 0.000 0.992 43 D CB 1.041 41.870 40.800 0.047 0.000 1.145 43 D HN 0.765 nan 8.370 nan 0.000 0.523 44 D N -0.337 120.097 120.400 0.057 0.000 2.411 44 D HA -0.191 4.449 4.640 -0.001 0.000 0.226 44 D C 0.130 176.436 176.300 0.009 0.000 0.988 44 D CA 0.634 54.655 54.000 0.036 0.000 0.938 44 D CB -0.633 40.173 40.800 0.010 0.000 0.883 44 D HN 0.355 nan 8.370 nan 0.000 0.525 45 N N -1.349 117.354 118.700 0.004 0.000 2.433 45 N HA 0.243 4.983 4.740 -0.001 0.000 0.270 45 N C -0.336 175.155 175.510 -0.032 0.000 1.354 45 N CA -0.278 52.764 53.050 -0.014 0.000 0.889 45 N CB 0.199 38.685 38.487 -0.002 0.000 1.285 45 N HN -0.172 nan 8.380 nan 0.000 0.503 46 M N -0.500 119.052 119.600 -0.081 0.000 2.899 46 M HA -0.243 4.237 4.480 -0.001 0.000 0.195 46 M C -0.098 176.187 176.300 -0.025 0.000 0.603 46 M CA 0.748 55.937 55.300 -0.185 0.000 0.712 46 M CB -1.658 30.856 32.600 -0.143 0.000 2.569 46 M HN 0.351 nan 8.290 nan 0.000 0.406 47 Q N 0.829 120.642 119.800 0.021 0.000 2.296 47 Q HA 0.273 4.612 4.340 -0.001 0.000 0.262 47 Q C -0.140 175.919 176.000 0.098 0.000 0.981 47 Q CA -0.280 55.559 55.803 0.060 0.000 0.905 47 Q CB 0.634 29.399 28.738 0.046 0.000 1.186 47 Q HN 0.333 nan 8.270 nan 0.000 0.399 48 N N 2.646 121.436 118.700 0.150 0.000 2.359 48 N HA -0.068 4.671 4.740 -0.001 0.000 0.261 48 N C 0.144 175.715 175.510 0.101 0.000 1.267 48 N CA 0.047 53.207 53.050 0.184 0.000 0.864 48 N CB 0.470 39.081 38.487 0.207 0.000 1.063 48 N HN 0.596 nan 8.380 nan 0.000 0.474 49 c N 1.845 120.498 118.600 0.088 0.000 2.467 49 c HA 0.021 4.591 4.570 -0.001 0.000 0.279 49 c C 0.596 174.714 174.090 0.047 0.000 1.347 49 c CA 0.185 56.581 56.329 0.113 0.000 1.748 49 c CB -1.149 41.459 42.510 0.164 0.000 1.977 49 c HN 0.703 nan 8.230 nan 0.000 0.501 50 Y N 0.658 120.811 120.300 -0.245 0.000 2.373 50 Y HA 0.538 5.087 4.550 -0.001 0.000 0.336 50 Y C -0.997 174.753 175.900 -0.250 0.000 0.979 50 Y CA -0.634 57.164 58.100 -0.503 0.000 1.080 50 Y CB 0.675 38.572 38.460 -0.938 0.000 1.190 50 Y HN 0.083 nan 8.280 nan 0.000 0.446 51 D N 3.610 123.648 120.400 -0.605 0.000 2.819 51 D HA 0.480 5.119 4.640 -0.001 0.000 0.232 51 D C 0.361 176.401 176.300 -0.435 0.000 1.160 51 D CA 0.946 54.751 54.000 -0.325 0.000 0.858 51 D CB 2.310 43.011 40.800 -0.165 0.000 1.610 51 D HN 0.965 nan 8.370 nan 0.000 0.481 52 G N 3.373 112.043 108.800 -0.216 0.000 2.611 52 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.301 52 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.301 52 G C 0.410 175.197 174.900 -0.188 0.000 1.233 52 G CA 0.786 45.790 45.100 -0.160 0.000 0.993 52 G HN 0.656 nan 8.290 nan 0.000 0.553 53 N N 0.566 119.181 118.700 -0.143 0.000 2.328 53 N HA 0.313 5.053 4.740 -0.001 0.000 0.247 53 N C 0.181 175.665 175.510 -0.044 0.000 1.165 53 N CA 0.252 53.324 53.050 0.037 0.000 0.873 53 N CB 0.943 39.523 38.487 0.156 0.000 1.125 53 N HN 0.686 nan 8.380 nan 0.000 0.513 54 Q N 0.083 119.528 119.800 -0.592 0.000 2.347 54 Q HA 0.243 4.583 4.340 -0.001 0.000 0.271 54 Q C -1.150 174.391 176.000 -0.764 0.000 1.064 54 Q CA -0.603 54.967 55.803 -0.388 0.000 0.800 54 Q CB 1.727 30.360 28.738 -0.175 0.000 1.304 54 Q HN 0.286 nan 8.270 nan 0.000 0.438 55 W N 1.707 122.744 121.300 -0.439 0.000 2.170 55 W HA 0.109 4.769 4.660 -0.001 0.000 0.336 55 W C 1.203 177.611 176.519 -0.186 0.000 1.283 55 W CA 0.214 57.380 57.345 -0.300 0.000 1.224 55 W CB 0.696 30.019 29.460 -0.229 0.000 1.132 55 W HN 0.482 nan 8.180 nan 0.000 0.571 56 T N -0.775 113.846 114.554 0.112 0.000 2.862 56 T HA 0.093 4.443 4.350 -0.001 0.000 0.276 56 T C 1.006 175.760 174.700 0.092 0.000 0.974 56 T CA -0.662 61.474 62.100 0.060 0.000 0.966 56 T CB 0.962 69.852 68.868 0.038 0.000 1.072 56 T HN 0.548 nan 8.240 nan 0.000 0.538 57 N N 0.105 118.836 118.700 0.052 0.000 2.521 57 N HA -0.024 4.715 4.740 -0.001 0.000 0.188 57 N C 1.725 177.265 175.510 0.050 0.000 1.146 57 N CA 0.675 53.751 53.050 0.044 0.000 0.893 57 N CB -0.602 37.900 38.487 0.026 0.000 0.975 57 N HN 0.749 nan 8.380 nan 0.000 0.451 58 A N -0.297 122.564 122.820 0.067 0.000 2.076 58 A HA 0.009 4.329 4.320 -0.001 0.000 0.220 58 A C 1.237 178.863 177.584 0.071 0.000 1.160 58 A CA 1.031 53.109 52.037 0.068 0.000 0.653 58 A CB -0.644 18.405 19.000 0.083 0.000 0.801 58 A HN 0.623 nan 8.150 nan 0.000 0.455 59 c N -3.433 115.216 118.600 0.082 0.000 3.321 59 c HA 0.614 5.184 4.570 -0.001 0.000 0.329 59 c C 1.040 175.139 174.090 0.016 0.000 1.394 59 c CA 0.285 56.649 56.329 0.057 0.000 1.291 59 c CB 1.191 43.759 42.510 0.096 0.000 1.606 59 c HN 0.701 nan 8.230 nan 0.000 0.463 60 S N 0.124 115.803 115.700 -0.034 0.000 2.617 60 S HA 0.295 4.764 4.470 -0.001 0.000 0.278 60 S C 0.183 174.709 174.600 -0.124 0.000 1.082 60 S CA 0.749 58.907 58.200 -0.070 0.000 1.228 60 S CB -0.017 63.161 63.200 -0.037 0.000 1.130 60 S HN 1.634 nan 8.310 nan 0.000 0.621 61 T N -1.451 113.028 114.554 -0.125 0.000 2.930 61 T HA 0.840 5.189 4.350 -0.001 0.000 0.290 61 T C 1.249 175.851 174.700 -0.162 0.000 1.052 61 T CA -0.137 61.890 62.100 -0.122 0.000 1.017 61 T CB 1.476 70.308 68.868 -0.060 0.000 1.137 61 T HN 0.267 nan 8.240 nan 0.000 0.511 62 A N 1.033 123.779 122.820 -0.124 0.000 1.902 62 A HA 0.058 4.377 4.320 -0.001 0.000 0.217 62 A C 2.205 179.767 177.584 -0.037 0.000 1.181 62 A CA 2.093 54.070 52.037 -0.100 0.000 0.623 62 A CB -1.490 17.537 19.000 0.045 0.000 0.818 62 A HN 0.932 nan 8.150 nan 0.000 0.443 63 T N 0.048 114.600 114.554 -0.003 0.000 3.051 63 T HA -0.039 4.311 4.350 -0.001 0.000 0.255 63 T C 1.407 176.126 174.700 0.032 0.000 1.085 63 T CA 0.889 63.006 62.100 0.028 0.000 1.109 63 T CB -0.118 68.766 68.868 0.025 0.000 0.921 63 T HN 0.781 nan 8.240 nan 0.000 0.488 64 D N 0.295 120.700 120.400 0.009 0.000 2.349 64 D HA 0.011 4.651 4.640 -0.001 0.000 0.215 64 D C 1.568 177.895 176.300 0.045 0.000 1.016 64 D CA 0.032 54.044 54.000 0.019 0.000 0.870 64 D CB -0.673 40.128 40.800 0.003 0.000 0.917 64 D HN 0.324 nan 8.370 nan 0.000 0.524 65 c N 0.306 118.939 118.600 0.054 0.000 2.533 65 c HA 0.420 4.989 4.570 -0.001 0.000 0.272 65 c C 2.792 177.074 174.090 0.320 0.000 1.371 65 c CA 0.557 56.974 56.329 0.145 0.000 1.758 65 c CB -0.433 42.084 42.510 0.011 0.000 1.972 65 c HN 0.507 nan 8.230 nan 0.000 0.522 66 A N 0.327 123.317 122.820 0.283 0.000 1.935 66 A HA -0.032 4.287 4.320 -0.001 0.000 0.214 66 A C 1.971 179.595 177.584 0.066 0.000 1.178 66 A CA 1.177 53.358 52.037 0.239 0.000 0.640 66 A CB -0.233 18.901 19.000 0.223 0.000 0.825 66 A HN 0.490 nan 8.150 nan 0.000 0.447 67 E N -0.059 120.174 120.200 0.056 0.000 2.447 67 E HA 0.032 4.381 4.350 -0.001 0.000 0.195 67 E C 1.285 177.885 176.600 0.000 0.000 1.028 67 E CA 0.479 56.887 56.400 0.013 0.000 0.876 67 E CB 0.143 29.851 29.700 0.014 0.000 0.885 67 E HN 0.662 nan 8.360 nan 0.000 0.500 68 K N -0.330 120.081 120.400 0.019 0.000 2.313 68 K HA 0.165 4.484 4.320 -0.001 0.000 0.197 68 K C 0.736 177.325 176.600 -0.017 0.000 1.061 68 K CA 0.257 56.549 56.287 0.008 0.000 0.980 68 K CB 0.564 33.083 32.500 0.032 0.000 0.888 68 K HN -0.044 nan 8.250 nan 0.000 0.502 69 c N 2.466 121.067 118.600 0.001 0.000 2.330 69 c HA 0.479 5.048 4.570 -0.001 0.000 0.344 69 c C 0.178 174.127 174.090 -0.235 0.000 1.273 69 c CA -0.968 55.321 56.329 -0.066 0.000 1.879 69 c CB -0.298 42.275 42.510 0.105 0.000 2.376 69 c HN 0.308 nan 8.230 nan 0.000 0.534 70 M N 3.530 122.882 119.600 -0.413 0.000 2.598 70 M HA 0.637 5.116 4.480 -0.001 0.000 0.317 70 M C -0.581 175.348 176.300 -0.618 0.000 1.201 70 M CA -0.275 54.721 55.300 -0.507 0.000 0.971 70 M CB 1.112 33.425 32.600 -0.478 0.000 1.657 70 M HN 0.400 nan 8.290 nan 0.000 0.470 71 I N 1.329 121.570 120.570 -0.549 0.000 2.406 71 I HA 0.349 4.518 4.170 -0.001 0.000 0.290 71 I C -0.276 175.602 176.117 -0.399 0.000 0.999 71 I CA -0.700 60.332 61.300 -0.447 0.000 1.124 71 I CB 1.695 39.456 38.000 -0.398 0.000 1.289 71 I HN 0.631 nan 8.210 nan 0.000 0.441 72 E N 3.619 123.739 120.200 -0.134 0.000 2.250 72 E HA 0.384 4.734 4.350 -0.001 0.000 0.269 72 E C 0.218 176.986 176.600 0.280 0.000 1.018 72 E CA -0.387 56.059 56.400 0.078 0.000 0.873 72 E CB 1.847 31.719 29.700 0.286 0.000 1.134 72 E HN 0.749 nan 8.360 nan 0.000 0.403 73 G N 0.072 109.083 108.800 0.353 0.000 2.699 73 G HA2 0.231 4.191 3.960 -0.001 0.000 0.246 73 G HA3 0.231 4.191 3.960 -0.001 0.000 0.246 73 G C 0.217 175.234 174.900 0.195 0.000 1.219 73 G CA 0.258 45.549 45.100 0.319 0.000 0.866 73 G HN 0.434 nan 8.290 nan 0.000 0.572 74 A N 0.581 123.410 122.820 0.015 0.000 2.640 74 A HA 0.567 4.886 4.320 -0.001 0.000 0.282 74 A C 1.806 179.287 177.584 -0.171 0.000 1.357 74 A CA 0.935 52.925 52.037 -0.079 0.000 0.946 74 A CB -1.034 17.628 19.000 -0.562 0.000 1.065 74 A HN 2.213 nan 8.150 nan 0.000 0.541 75 G N 0.759 109.525 108.800 -0.058 0.000 2.686 75 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.359 75 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.359 75 G C 0.411 175.283 174.900 -0.046 0.000 1.222 75 G CA 0.783 45.861 45.100 -0.036 0.000 0.956 75 G HN 0.550 nan 8.290 nan 0.000 0.565 76 D N 0.555 120.927 120.400 -0.048 0.000 2.498 76 D HA 0.276 4.916 4.640 -0.001 0.000 0.229 76 D C 1.263 177.575 176.300 0.020 0.000 1.188 76 D CA -0.115 53.881 54.000 -0.007 0.000 1.028 76 D CB -0.513 40.259 40.800 -0.045 0.000 1.087 76 D HN 0.418 nan 8.370 nan 0.000 0.510 77 Y N 1.749 122.130 120.300 0.135 0.000 2.165 77 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 77 Y C 2.195 178.205 175.900 0.183 0.000 1.155 77 Y CA 0.827 59.099 58.100 0.286 0.000 1.164 77 Y CB 0.286 38.908 38.460 0.270 0.000 0.978 77 Y HN 0.407 nan 8.280 nan 0.000 0.513 78 L N -1.132 120.244 121.223 0.255 0.000 2.023 78 L HA -0.145 4.195 4.340 -0.001 0.000 0.205 78 L C 2.473 179.376 176.870 0.055 0.000 1.073 78 L CA 1.745 56.666 54.840 0.134 0.000 0.745 78 L CB -0.989 41.123 42.059 0.088 0.000 0.900 78 L HN 0.340 nan 8.230 nan 0.000 0.435 79 G N -1.450 107.349 108.800 -0.001 0.000 2.408 79 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.217 79 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.217 79 G C 1.426 176.223 174.900 -0.171 0.000 1.150 79 G CA 1.182 46.241 45.100 -0.068 0.000 0.776 79 G HN 0.391 nan 8.290 nan 0.000 0.542 80 T N -0.263 114.115 114.554 -0.293 0.000 2.866 80 T HA 0.035 4.384 4.350 -0.001 0.000 0.250 80 T C 1.715 176.120 174.700 -0.492 0.000 1.033 80 T CA 0.798 62.519 62.100 -0.632 0.000 1.145 80 T CB -0.195 68.024 68.868 -1.082 0.000 0.866 80 T HN 0.303 nan 8.240 nan 0.000 0.434 81 Y N 0.788 121.144 120.300 0.093 0.000 2.458 81 Y HA 0.491 5.041 4.550 -0.001 0.000 0.256 81 Y C 1.791 177.800 175.900 0.182 0.000 1.159 81 Y CA -0.848 57.365 58.100 0.188 0.000 1.261 81 Y CB -0.306 38.341 38.460 0.312 0.000 1.119 81 Y HN 0.353 nan 8.280 nan 0.000 0.524 82 G N 0.657 109.590 108.800 0.220 0.000 2.203 82 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.263 82 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.263 82 G C 0.175 175.163 174.900 0.145 0.000 1.012 82 G CA 0.242 45.440 45.100 0.163 0.000 0.749 82 G HN 0.669 nan 8.290 nan 0.000 0.512 83 A N -0.477 122.444 122.820 0.168 0.000 2.324 83 A HA 0.997 5.316 4.320 -0.001 0.000 0.330 83 A C 0.303 177.864 177.584 -0.039 0.000 1.165 83 A CA 0.563 52.588 52.037 -0.020 0.000 0.813 83 A CB 1.642 20.522 19.000 -0.199 0.000 1.197 83 A HN 2.048 nan 8.150 nan 0.000 0.484 84 S N 0.350 115.981 115.700 -0.115 0.000 2.565 84 S HA 0.758 5.227 4.470 -0.001 0.000 0.269 84 S C -0.582 173.957 174.600 -0.101 0.000 1.153 84 S CA -0.180 57.975 58.200 -0.076 0.000 0.835 84 S CB 1.453 64.646 63.200 -0.012 0.000 1.122 84 S HN 1.431 nan 8.310 nan 0.000 0.462 85 T N -0.121 114.389 114.554 -0.073 0.000 2.924 85 T HA 0.787 5.137 4.350 -0.001 0.000 0.291 85 T C -1.110 173.578 174.700 -0.019 0.000 1.045 85 T CA -0.428 61.639 62.100 -0.055 0.000 1.015 85 T CB 1.703 70.536 68.868 -0.058 0.000 1.103 85 T HN 1.094 nan 8.240 nan 0.000 0.496 86 S N 1.879 117.575 115.700 -0.007 0.000 2.609 86 S HA 0.571 5.041 4.470 -0.001 0.000 0.250 86 S C 0.639 175.247 174.600 0.014 0.000 1.112 86 S CA 0.501 58.703 58.200 0.003 0.000 1.102 86 S CB -0.082 63.118 63.200 0.000 0.000 1.124 86 S HN 1.658 nan 8.310 nan 0.000 0.460 87 G N 4.924 113.735 108.800 0.018 0.000 2.620 87 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.315 87 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.315 87 G C 0.363 175.289 174.900 0.043 0.000 1.179 87 G CA 0.916 46.032 45.100 0.027 0.000 0.971 87 G HN 0.954 nan 8.290 nan 0.000 0.544 88 D N 1.832 122.264 120.400 0.053 0.000 2.358 88 D HA 0.579 5.219 4.640 -0.001 0.000 0.224 88 D C 0.638 176.989 176.300 0.085 0.000 1.123 88 D CA 1.057 55.108 54.000 0.084 0.000 0.833 88 D CB -0.067 40.791 40.800 0.096 0.000 0.946 88 D HN 1.221 nan 8.370 nan 0.000 0.505 89 A N 0.423 123.276 122.820 0.055 0.000 2.371 89 A HA 0.590 4.910 4.320 -0.001 0.000 0.311 89 A C -1.466 176.132 177.584 0.023 0.000 1.068 89 A CA -0.899 51.168 52.037 0.050 0.000 0.744 89 A CB 1.605 20.621 19.000 0.026 0.000 1.239 89 A HN 0.190 nan 8.150 nan 0.000 0.435 90 L N 2.231 123.481 121.223 0.045 0.000 2.294 90 L HA 0.633 4.973 4.340 -0.001 0.000 0.283 90 L C -0.345 176.528 176.870 0.006 0.000 1.015 90 L CA 0.338 55.179 54.840 0.002 0.000 0.831 90 L CB 1.374 43.438 42.059 0.009 0.000 1.217 90 L HN 0.593 nan 8.230 nan 0.000 0.420 91 T N 6.651 121.169 114.554 -0.060 0.000 2.767 91 T HA 0.572 4.922 4.350 -0.001 0.000 0.284 91 T C -0.251 174.414 174.700 -0.058 0.000 0.973 91 T CA -0.208 61.852 62.100 -0.066 0.000 0.996 91 T CB 0.635 69.472 68.868 -0.053 0.000 0.927 91 T HN 0.430 nan 8.240 nan 0.000 0.456 92 L N 3.458 124.670 121.223 -0.020 0.000 2.319 92 L HA 0.522 4.862 4.340 -0.001 0.000 0.281 92 L C 0.177 177.109 176.870 0.104 0.000 1.005 92 L CA -0.909 53.968 54.840 0.061 0.000 0.828 92 L CB 1.726 43.883 42.059 0.163 0.000 1.227 92 L HN 0.434 nan 8.230 nan 0.000 0.415 93 K N 1.440 121.923 120.400 0.140 0.000 2.174 93 K HA 0.176 4.495 4.320 -0.001 0.000 0.275 93 K C 0.627 177.393 176.600 0.277 0.000 1.015 93 K CA -0.525 55.867 56.287 0.175 0.000 0.933 93 K CB 1.115 33.700 32.500 0.141 0.000 1.025 93 K HN 0.361 nan 8.250 nan 0.000 0.463 94 F N 3.872 123.903 119.950 0.136 0.000 2.051 94 F HA -0.024 4.503 4.527 -0.000 0.000 0.296 94 F C 0.242 176.163 175.800 0.202 0.000 1.122 94 F CA 1.031 59.135 58.000 0.172 0.000 1.201 94 F CB 0.325 39.413 39.000 0.147 0.000 0.978 94 F HN 0.164 nan 8.300 nan 0.000 0.472 95 V N 1.106 121.044 119.914 0.040 0.000 2.407 95 V HA 0.400 4.519 4.120 -0.001 0.000 0.291 95 V C -0.286 175.849 176.094 0.068 0.000 1.018 95 V CA -0.120 62.146 62.300 -0.057 0.000 0.842 95 V CB 1.144 32.905 31.823 -0.105 0.000 0.996 95 V HN 0.362 nan 8.190 nan 0.000 0.426 96 T N 3.256 117.861 114.554 0.085 0.000 2.886 96 T HA 0.615 4.965 4.350 -0.001 0.000 0.292 96 T C -0.859 173.891 174.700 0.083 0.000 1.012 96 T CA -0.840 61.306 62.100 0.077 0.000 0.982 96 T CB 1.660 70.570 68.868 0.071 0.000 1.018 96 T HN 0.528 nan 8.240 nan 0.000 0.451 97 K N 3.500 123.942 120.400 0.069 0.000 2.263 97 K HA 0.434 4.754 4.320 -0.001 0.000 0.272 97 K C -0.080 176.581 176.600 0.101 0.000 1.033 97 K CA -0.785 55.566 56.287 0.106 0.000 0.884 97 K CB 0.643 33.185 32.500 0.070 0.000 1.107 97 K HN 0.637 nan 8.250 nan 0.000 0.460 98 H N 0.863 119.932 119.070 -0.002 0.000 2.540 98 H HA -0.088 4.468 4.556 -0.001 0.000 0.383 98 H C 1.248 176.547 175.328 -0.049 0.000 1.859 98 H CA 0.328 56.366 56.048 -0.016 0.000 1.451 98 H CB 0.568 30.348 29.762 0.029 0.000 1.584 98 H HN 0.645 nan 8.280 nan 0.000 0.575 99 E N 0.154 120.378 120.200 0.041 0.000 2.122 99 E HA -0.103 4.247 4.350 -0.001 0.000 0.190 99 E C -0.568 175.910 176.600 -0.204 0.000 0.977 99 E CA 0.697 56.977 56.400 -0.200 0.000 0.820 99 E CB 0.332 29.751 29.700 -0.467 0.000 0.770 99 E HN 0.622 nan 8.360 nan 0.000 0.462 100 Y N -1.444 118.871 120.300 0.026 0.000 2.563 100 Y HA 0.702 5.251 4.550 -0.001 0.000 0.351 100 Y C 0.131 175.965 175.900 -0.111 0.000 1.087 100 Y CA -1.119 56.963 58.100 -0.030 0.000 1.272 100 Y CB 0.748 39.180 38.460 -0.046 0.000 1.095 100 Y HN 0.051 nan 8.280 nan 0.000 0.620 101 G N -0.002 108.811 108.800 0.021 0.000 2.360 101 G HA2 0.539 4.499 3.960 -0.001 0.000 0.276 101 G HA3 0.539 4.499 3.960 -0.001 0.000 0.276 101 G C -1.373 173.454 174.900 -0.122 0.000 1.256 101 G CA -0.498 44.387 45.100 -0.358 0.000 0.890 101 G HN 0.371 nan 8.290 nan 0.000 0.486 102 T N 0.104 114.598 114.554 -0.101 0.000 3.559 102 T HA 0.432 4.782 4.350 -0.001 0.000 0.391 102 T C -1.406 173.491 174.700 0.327 0.000 1.522 102 T CA -0.647 61.593 62.100 0.233 0.000 1.159 102 T CB 1.483 70.399 68.868 0.081 0.000 1.384 102 T HN 0.842 nan 8.240 nan 0.000 0.475 103 N N 1.868 120.777 118.700 0.348 0.000 2.408 103 N HA 0.619 5.358 4.740 -0.001 0.000 0.280 103 N C -1.163 174.490 175.510 0.238 0.000 1.002 103 N CA -0.433 52.835 53.050 0.363 0.000 0.907 103 N CB 1.165 39.889 38.487 0.395 0.000 1.161 103 N HN 0.327 nan 8.380 nan 0.000 0.488 104 V N 3.292 123.352 119.914 0.243 0.000 2.326 104 V HA 0.804 4.923 4.120 -0.001 0.000 0.281 104 V C 0.768 177.058 176.094 0.327 0.000 1.015 104 V CA 0.122 62.493 62.300 0.118 0.000 0.823 104 V CB 0.111 31.956 31.823 0.038 0.000 1.009 104 V HN 1.038 nan 8.190 nan 0.000 0.436 105 G N 4.635 113.633 108.800 0.329 0.000 2.796 105 G HA2 0.153 4.113 3.960 -0.001 0.000 0.571 105 G HA3 0.153 4.113 3.960 -0.001 0.000 0.571 105 G C -0.342 174.831 174.900 0.454 0.000 1.370 105 G CA -0.151 45.245 45.100 0.493 0.000 0.856 105 G HN 1.862 nan 8.290 nan 0.000 0.538 106 S N -1.303 114.551 115.700 0.256 0.000 2.567 106 S HA 0.814 5.283 4.470 -0.001 0.000 0.270 106 S C -0.878 173.459 174.600 -0.439 0.000 1.152 106 S CA -0.058 57.956 58.200 -0.310 0.000 0.835 106 S CB 2.422 65.659 63.200 0.063 0.000 1.115 106 S HN 1.623 nan 8.310 nan 0.000 0.459 107 R N 0.941 120.757 120.500 -1.139 0.000 2.515 107 R HA 0.683 5.022 4.340 -0.001 0.000 0.291 107 R C -2.154 173.386 176.300 -1.266 0.000 1.046 107 R CA -0.504 55.061 56.100 -0.891 0.000 0.914 107 R CB 0.924 30.727 30.300 -0.828 0.000 1.191 107 R HN 0.645 nan 8.270 nan 0.000 0.435 108 F N 2.892 122.314 119.950 -0.880 0.000 2.579 108 F HA 0.545 5.071 4.527 -0.001 0.000 0.324 108 F C -0.880 174.334 175.800 -0.977 0.000 1.058 108 F CA -0.638 56.840 58.000 -0.870 0.000 0.944 108 F CB 1.693 40.387 39.000 -0.510 0.000 1.245 108 F HN 0.334 nan 8.300 nan 0.000 0.477 109 Y N 1.821 122.067 120.300 -0.091 0.000 2.409 109 Y HA 0.544 5.093 4.550 -0.001 0.000 0.343 109 Y C -0.620 175.247 175.900 -0.055 0.000 0.973 109 Y CA -1.328 56.668 58.100 -0.173 0.000 1.064 109 Y CB 1.406 39.648 38.460 -0.364 0.000 1.207 109 Y HN 0.360 nan 8.280 nan 0.000 0.452 110 L N 4.332 125.601 121.223 0.077 0.000 2.367 110 L HA 0.462 4.802 4.340 -0.001 0.000 0.275 110 L C -0.650 176.308 176.870 0.146 0.000 1.129 110 L CA 0.142 55.020 54.840 0.063 0.000 0.839 110 L CB 0.123 42.173 42.059 -0.015 0.000 1.133 110 L HN 0.656 nan 8.230 nan 0.000 0.453 111 M N 3.708 123.387 119.600 0.132 0.000 2.705 111 M HA 0.362 4.841 4.480 -0.001 0.000 0.311 111 M C -0.514 175.848 176.300 0.103 0.000 1.214 111 M CA -0.742 54.632 55.300 0.122 0.000 0.920 111 M CB 1.639 34.267 32.600 0.045 0.000 1.687 111 M HN 0.547 nan 8.290 nan 0.000 0.481 112 N N 0.983 119.718 118.700 0.059 0.000 2.706 112 N HA 0.490 5.230 4.740 -0.001 0.000 0.240 112 N C -0.394 175.138 175.510 0.037 0.000 1.039 112 N CA 0.700 53.786 53.050 0.059 0.000 0.888 112 N CB 0.494 38.992 38.487 0.018 0.000 1.128 112 N HN 0.894 nan 8.380 nan 0.000 0.512 113 G N 3.699 112.536 108.800 0.062 0.000 2.877 113 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.279 113 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.279 113 G C -1.866 173.079 174.900 0.075 0.000 1.431 113 G CA -0.300 44.834 45.100 0.056 0.000 0.883 113 G HN 0.440 nan 8.290 nan 0.000 0.547 114 P HA 0.121 nan 4.420 nan 0.000 0.241 114 P C 0.482 177.842 177.300 0.101 0.000 1.191 114 P CA 1.482 64.691 63.100 0.181 0.000 0.771 114 P CB 0.227 31.974 31.700 0.078 0.000 0.929 115 D N -0.974 119.424 120.400 -0.004 0.000 2.417 115 D HA 0.133 4.773 4.640 -0.001 0.000 0.207 115 D C 0.381 176.582 176.300 -0.165 0.000 1.075 115 D CA 0.565 54.527 54.000 -0.064 0.000 0.851 115 D CB 0.510 41.283 40.800 -0.043 0.000 0.976 115 D HN 0.118 nan 8.370 nan 0.000 0.505 116 K N -0.188 120.098 120.400 -0.190 0.000 2.508 116 K HA 0.337 4.657 4.320 -0.001 0.000 0.260 116 K C -1.284 175.155 176.600 -0.268 0.000 0.949 116 K CA -0.871 55.261 56.287 -0.259 0.000 0.834 116 K CB 1.931 34.356 32.500 -0.123 0.000 1.365 116 K HN -0.186 nan 8.250 nan 0.000 0.437 117 Y N 0.898 121.159 120.300 -0.065 0.000 2.300 117 Y HA 0.106 4.656 4.550 -0.001 0.000 0.328 117 Y C 0.715 176.547 175.900 -0.114 0.000 1.270 117 Y CA -0.475 57.579 58.100 -0.076 0.000 1.352 117 Y CB 0.524 38.931 38.460 -0.089 0.000 1.286 117 Y HN 0.409 nan 8.280 nan 0.000 0.536 118 Q N 2.455 122.276 119.800 0.035 0.000 2.324 118 Q HA 0.196 4.536 4.340 -0.001 0.000 0.257 118 Q C -1.174 174.580 176.000 -0.411 0.000 1.080 118 Q CA -0.092 55.567 55.803 -0.239 0.000 0.907 118 Q CB 0.038 28.539 28.738 -0.394 0.000 1.274 118 Q HN 0.370 nan 8.270 nan 0.000 0.434 119 M N 4.321 123.697 119.600 -0.374 0.000 2.211 119 M HA 0.323 4.803 4.480 -0.001 0.000 0.356 119 M C -0.724 175.206 176.300 -0.616 0.000 1.216 119 M CA 0.026 55.130 55.300 -0.328 0.000 1.134 119 M CB -0.000 32.503 32.600 -0.162 0.000 1.564 119 M HN 0.455 nan 8.290 nan 0.000 0.463 120 F N 1.652 121.435 119.950 -0.280 0.000 2.507 120 F HA 0.405 4.931 4.527 -0.001 0.000 0.325 120 F C 0.630 176.241 175.800 -0.316 0.000 1.116 120 F CA -0.634 57.080 58.000 -0.476 0.000 0.930 120 F CB 1.414 39.935 39.000 -0.799 0.000 1.146 120 F HN 0.493 nan 8.300 nan 0.000 0.447 121 N N 3.128 121.835 118.700 0.011 0.000 2.419 121 N HA 0.231 4.971 4.740 -0.001 0.000 0.277 121 N C 0.222 175.828 175.510 0.161 0.000 1.006 121 N CA -0.352 52.728 53.050 0.049 0.000 0.923 121 N CB 1.909 40.435 38.487 0.065 0.000 1.140 121 N HN 0.499 nan 8.380 nan 0.000 0.488 122 L N 2.253 123.481 121.223 0.007 0.000 2.127 122 L HA 0.181 4.520 4.340 -0.001 0.000 0.203 122 L C 1.055 178.041 176.870 0.193 0.000 1.080 122 L CA 0.870 55.711 54.840 0.002 0.000 0.768 122 L CB -0.577 41.223 42.059 -0.431 0.000 0.924 122 L HN 0.621 nan 8.230 nan 0.000 0.444 123 M N 0.445 120.138 119.600 0.155 0.000 2.338 123 M HA 0.313 4.793 4.480 -0.001 0.000 0.360 123 M C 1.202 177.613 176.300 0.185 0.000 1.547 123 M CA 0.810 56.224 55.300 0.190 0.000 1.001 123 M CB -0.430 32.253 32.600 0.139 0.000 2.008 123 M HN 0.386 nan 8.290 nan 0.000 0.464 124 G N 3.105 112.019 108.800 0.190 0.000 2.162 124 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.260 124 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.260 124 G C 0.091 175.063 174.900 0.120 0.000 0.976 124 G CA 0.559 45.741 45.100 0.137 0.000 0.655 124 G HN 0.743 nan 8.290 nan 0.000 0.533 125 N N -0.047 118.747 118.700 0.156 0.000 2.813 125 N HA 0.678 5.418 4.740 -0.001 0.000 0.320 125 N C -0.374 175.112 175.510 -0.040 0.000 1.315 125 N CA -0.367 52.694 53.050 0.020 0.000 0.871 125 N CB 0.896 39.390 38.487 0.013 0.000 1.241 125 N HN 0.587 nan 8.380 nan 0.000 0.602 126 E N -0.207 119.775 120.200 -0.363 0.000 2.375 126 E HA 0.491 4.840 4.350 -0.001 0.000 0.280 126 E C -1.948 174.415 176.600 -0.395 0.000 0.972 126 E CA -0.826 55.419 56.400 -0.259 0.000 0.782 126 E CB 1.514 31.120 29.700 -0.155 0.000 1.229 126 E HN 0.265 nan 8.360 nan 0.000 0.439 127 L N 1.797 123.026 121.223 0.010 0.000 2.346 127 L HA 0.892 5.231 4.340 -0.001 0.000 0.274 127 L C -1.445 175.496 176.870 0.118 0.000 1.007 127 L CA -0.406 54.568 54.840 0.223 0.000 0.818 127 L CB 1.815 44.224 42.059 0.584 0.000 1.284 127 L HN 0.849 nan 8.230 nan 0.000 0.424 128 A N 4.299 127.223 122.820 0.173 0.000 2.422 128 A HA 0.839 5.159 4.320 -0.001 0.000 0.302 128 A C -1.412 176.306 177.584 0.225 0.000 1.041 128 A CA -0.406 51.687 52.037 0.095 0.000 0.708 128 A CB 0.999 20.142 19.000 0.237 0.000 1.257 128 A HN 0.782 nan 8.150 nan 0.000 0.414 129 F N -0.316 119.624 119.950 -0.016 0.000 2.631 129 F HA 0.785 5.312 4.527 -0.000 0.000 0.308 129 F C -1.291 174.453 175.800 -0.094 0.000 1.097 129 F CA -1.124 56.868 58.000 -0.014 0.000 0.952 129 F CB 1.240 40.221 39.000 -0.031 0.000 1.307 129 F HN 0.330 nan 8.300 nan 0.000 0.450 130 D N 1.671 122.119 120.400 0.081 0.000 2.177 130 D HA 0.550 5.189 4.640 -0.001 0.000 0.247 130 D C -1.096 175.160 176.300 -0.073 0.000 1.063 130 D CA -0.179 53.759 54.000 -0.104 0.000 0.867 130 D CB 2.198 42.977 40.800 -0.035 0.000 1.168 130 D HN 0.659 nan 8.370 nan 0.000 0.445 131 V N 1.487 121.143 119.914 -0.431 0.000 2.841 131 V HA 0.409 4.529 4.120 -0.001 0.000 0.310 131 V C -1.793 173.965 176.094 -0.560 0.000 1.090 131 V CA -0.787 61.248 62.300 -0.442 0.000 0.930 131 V CB 2.423 34.005 31.823 -0.400 0.000 1.014 131 V HN 0.441 nan 8.190 nan 0.000 0.425 132 D N 5.397 125.559 120.400 -0.395 0.000 2.460 132 D HA 0.450 5.089 4.640 -0.001 0.000 0.232 132 D C -0.049 176.092 176.300 -0.266 0.000 1.079 132 D CA -0.412 53.413 54.000 -0.291 0.000 0.864 132 D CB 1.270 41.946 40.800 -0.206 0.000 1.048 132 D HN 0.510 nan 8.370 nan 0.000 0.523 133 L N 1.877 123.000 121.223 -0.166 0.000 3.110 133 L HA 0.363 4.703 4.340 -0.001 0.000 0.266 133 L C 1.525 178.339 176.870 -0.093 0.000 1.257 133 L CA -0.386 54.385 54.840 -0.116 0.000 1.038 133 L CB -0.420 41.644 42.059 0.009 0.000 1.395 133 L HN 0.234 nan 8.230 nan 0.000 0.566 134 S N -0.869 114.764 115.700 -0.111 0.000 2.419 134 S HA -0.176 4.293 4.470 -0.001 0.000 0.233 134 S C 1.591 176.103 174.600 -0.146 0.000 1.016 134 S CA 1.479 59.601 58.200 -0.129 0.000 0.974 134 S CB -1.042 62.087 63.200 -0.118 0.000 0.786 134 S HN 0.674 nan 8.310 nan 0.000 0.492 135 T N -0.840 113.635 114.554 -0.132 0.000 3.145 135 T HA 0.398 4.747 4.350 -0.001 0.000 0.255 135 T C 0.163 174.752 174.700 -0.185 0.000 1.039 135 T CA -0.407 61.607 62.100 -0.144 0.000 0.928 135 T CB -0.149 68.666 68.868 -0.088 0.000 1.029 135 T HN 0.138 nan 8.240 nan 0.000 0.554 136 V N 3.127 122.943 119.914 -0.164 0.000 2.338 136 V HA 0.249 4.369 4.120 -0.001 0.000 0.255 136 V C 0.480 176.471 176.094 -0.171 0.000 1.082 136 V CA -0.638 61.555 62.300 -0.179 0.000 0.951 136 V CB -0.078 31.677 31.823 -0.114 0.000 1.102 136 V HN 0.447 nan 8.190 nan 0.000 0.489 137 E N 1.491 121.499 120.200 -0.319 0.000 2.405 137 E HA 0.193 4.542 4.350 -0.001 0.000 0.253 137 E C 0.294 176.729 176.600 -0.275 0.000 1.257 137 E CA -0.390 55.818 56.400 -0.320 0.000 0.960 137 E CB 0.760 29.852 29.700 -1.014 0.000 1.077 137 E HN 0.610 nan 8.360 nan 0.000 0.512 138 c N 0.326 118.637 118.600 -0.482 0.000 2.597 138 c HA 0.237 4.806 4.570 -0.001 0.000 0.412 138 c C 1.772 175.672 174.090 -0.318 0.000 1.348 138 c CA 1.231 57.253 56.329 -0.512 0.000 1.769 138 c CB -1.055 41.081 42.510 -0.623 0.000 2.641 138 c HN 0.951 nan 8.230 nan 0.000 0.612 139 G N 2.504 111.109 108.800 -0.325 0.000 2.284 139 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.247 139 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.247 139 G C 0.091 174.793 174.900 -0.330 0.000 1.012 139 G CA 0.333 45.260 45.100 -0.288 0.000 0.618 139 G HN 0.728 nan 8.290 nan 0.000 0.521 140 I N 0.879 121.225 120.570 -0.373 0.000 2.499 140 I HA 0.412 4.581 4.170 -0.001 0.000 0.296 140 I C -0.080 175.793 176.117 -0.407 0.000 0.992 140 I CA -0.928 60.114 61.300 -0.431 0.000 1.297 140 I CB 1.526 39.184 38.000 -0.571 0.000 1.410 140 I HN 0.090 nan 8.210 nan 0.000 0.507 141 N N 3.666 122.082 118.700 -0.473 0.000 2.483 141 N HA 0.217 4.957 4.740 -0.001 0.000 0.267 141 N C -1.117 174.341 175.510 -0.087 0.000 0.998 141 N CA -0.447 52.342 53.050 -0.435 0.000 0.918 141 N CB 1.492 39.399 38.487 -0.967 0.000 1.215 141 N HN 0.610 nan 8.380 nan 0.000 0.500 142 S N 1.916 117.688 115.700 0.120 0.000 2.410 142 S HA 0.790 5.260 4.470 -0.001 0.000 0.304 142 S C -0.104 174.934 174.600 0.729 0.000 1.095 142 S CA -0.889 57.556 58.200 0.409 0.000 1.089 142 S CB 1.104 64.421 63.200 0.195 0.000 0.968 142 S HN 0.611 nan 8.310 nan 0.000 0.480 143 A N 3.710 127.021 122.820 0.818 0.000 2.331 143 A HA 0.795 5.114 4.320 -0.001 0.000 0.320 143 A C -0.869 176.881 177.584 0.275 0.000 1.138 143 A CA -0.814 51.639 52.037 0.693 0.000 0.790 143 A CB 1.080 20.579 19.000 0.831 0.000 1.206 143 A HN 0.962 nan 8.150 nan 0.000 0.470 144 L N 3.596 124.893 121.223 0.124 0.000 2.372 144 L HA 0.778 5.118 4.340 -0.001 0.000 0.274 144 L C -1.471 175.387 176.870 -0.020 0.000 0.988 144 L CA -0.534 54.035 54.840 -0.451 0.000 0.833 144 L CB 1.192 42.537 42.059 -1.190 0.000 1.236 144 L HN 0.849 nan 8.230 nan 0.000 0.410 145 Y N 1.944 122.088 120.300 -0.260 0.000 2.638 145 Y HA 0.635 5.185 4.550 -0.001 0.000 0.335 145 Y C -1.892 173.862 175.900 -0.244 0.000 1.155 145 Y CA -1.864 56.174 58.100 -0.103 0.000 1.046 145 Y CB 0.909 39.451 38.460 0.136 0.000 1.303 145 Y HN 0.252 nan 8.280 nan 0.000 0.460 146 F N 2.301 122.377 119.950 0.209 0.000 2.458 146 F HA 0.685 5.212 4.527 -0.001 0.000 0.336 146 F C 0.012 175.903 175.800 0.152 0.000 1.114 146 F CA -1.121 56.919 58.000 0.067 0.000 0.987 146 F CB 2.124 41.123 39.000 -0.002 0.000 1.130 146 F HN 0.571 nan 8.300 nan 0.000 0.458 147 V N 0.244 120.307 119.914 0.250 0.000 2.960 147 V HA 0.820 4.939 4.120 -0.001 0.000 0.315 147 V C 0.087 176.212 176.094 0.052 0.000 1.087 147 V CA -1.164 61.212 62.300 0.127 0.000 0.982 147 V CB 1.530 33.361 31.823 0.014 0.000 1.039 147 V HN 0.840 nan 8.190 nan 0.000 0.437 148 A N 3.154 125.989 122.820 0.025 0.000 2.728 148 A HA 0.474 4.794 4.320 -0.001 0.000 0.258 148 A C 0.625 178.232 177.584 0.038 0.000 1.454 148 A CA -0.262 51.794 52.037 0.031 0.000 1.146 148 A CB -1.250 17.778 19.000 0.046 0.000 0.985 148 A HN 0.853 nan 8.150 nan 0.000 0.603 149 M N 0.145 119.735 119.600 -0.017 0.000 2.167 149 M HA 0.128 4.607 4.480 -0.001 0.000 0.300 149 M C 0.366 176.671 176.300 0.008 0.000 1.171 149 M CA 0.566 55.858 55.300 -0.013 0.000 1.171 149 M CB 0.230 32.730 32.600 -0.166 0.000 1.396 149 M HN 0.385 nan 8.290 nan 0.000 0.466 150 E N 0.839 121.027 120.200 -0.019 0.000 2.331 150 E HA -0.002 4.347 4.350 -0.001 0.000 0.272 150 E C 0.367 177.010 176.600 0.073 0.000 1.036 150 E CA -0.192 56.201 56.400 -0.011 0.000 0.864 150 E CB 0.941 30.583 29.700 -0.097 0.000 1.035 150 E HN 0.647 nan 8.360 nan 0.000 0.408 151 E N 2.149 122.370 120.200 0.035 0.000 2.130 151 E HA -0.250 4.100 4.350 -0.001 0.000 0.196 151 E C 0.955 177.492 176.600 -0.105 0.000 0.998 151 E CA 1.743 58.156 56.400 0.021 0.000 0.806 151 E CB 0.201 29.883 29.700 -0.029 0.000 0.738 151 E HN 0.527 nan 8.360 nan 0.000 0.459 152 D N -1.917 118.415 120.400 -0.113 0.000 2.340 152 D HA 0.072 4.712 4.640 -0.001 0.000 0.217 152 D C 1.154 177.349 176.300 -0.174 0.000 1.081 152 D CA 0.700 54.596 54.000 -0.173 0.000 0.842 152 D CB 0.487 41.223 40.800 -0.108 0.000 0.934 152 D HN 0.302 nan 8.370 nan 0.000 0.511 153 G N -0.266 108.477 108.800 -0.095 0.000 2.176 153 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.253 153 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.253 153 G C 1.152 176.032 174.900 -0.033 0.000 0.979 153 G CA 0.322 45.434 45.100 0.020 0.000 0.641 153 G HN 1.400 nan 8.290 nan 0.000 0.530 154 G N -0.919 107.843 108.800 -0.064 0.000 2.163 154 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.213 154 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.213 154 G C 1.246 176.173 174.900 0.045 0.000 0.991 154 G CA 0.939 46.025 45.100 -0.023 0.000 0.653 154 G HN 0.862 nan 8.290 nan 0.000 0.518 155 M N 0.376 119.973 119.600 -0.006 0.000 2.099 155 M HA 0.074 4.553 4.480 -0.001 0.000 0.262 155 M C 2.993 179.277 176.300 -0.026 0.000 1.067 155 M CA 2.184 57.484 55.300 0.000 0.000 1.124 155 M CB -0.534 32.054 32.600 -0.019 0.000 1.353 155 M HN 0.472 nan 8.290 nan 0.000 0.410 156 A N 0.116 122.900 122.820 -0.060 0.000 1.908 156 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 156 A C 2.325 179.821 177.584 -0.146 0.000 1.181 156 A CA 2.258 54.245 52.037 -0.085 0.000 0.627 156 A CB -0.833 18.117 19.000 -0.084 0.000 0.818 156 A HN 0.468 nan 8.150 nan 0.000 0.445 157 S N -1.945 113.620 115.700 -0.226 0.000 2.428 157 S HA 0.013 4.482 4.470 -0.001 0.000 0.230 157 S C -0.270 173.908 174.600 -0.703 0.000 1.014 157 S CA 0.684 58.581 58.200 -0.505 0.000 0.957 157 S CB -0.239 62.547 63.200 -0.690 0.000 0.784 157 S HN 0.583 nan 8.310 nan 0.000 0.499 158 Y N 0.172 120.438 120.300 -0.057 0.000 2.749 158 Y HA 0.377 4.927 4.550 -0.001 0.000 0.343 158 Y C -2.382 173.497 175.900 -0.036 0.000 1.015 158 Y CA -2.599 55.477 58.100 -0.040 0.000 1.270 158 Y CB 0.832 39.268 38.460 -0.040 0.000 1.097 158 Y HN 0.034 nan 8.280 nan 0.000 0.571 159 P HA -0.167 nan 4.420 nan 0.000 0.221 159 P C 1.354 178.674 177.300 0.034 0.000 1.145 159 P CA 1.686 64.802 63.100 0.026 0.000 0.795 159 P CB 0.273 31.976 31.700 0.006 0.000 0.775 160 S N -2.408 113.328 115.700 0.060 0.000 2.561 160 S HA -0.031 4.439 4.470 -0.001 0.000 0.225 160 S C 0.989 175.596 174.600 0.012 0.000 0.977 160 S CA -0.059 58.163 58.200 0.037 0.000 0.926 160 S CB -1.038 62.196 63.200 0.056 0.000 0.769 160 S HN 0.065 nan 8.310 nan 0.000 0.533 161 N N 2.098 120.816 118.700 0.030 0.000 2.406 161 N HA 0.196 4.936 4.740 -0.001 0.000 0.251 161 N C 0.128 175.626 175.510 -0.021 0.000 1.069 161 N CA -0.121 52.922 53.050 -0.011 0.000 0.947 161 N CB 0.692 39.193 38.487 0.024 0.000 1.111 161 N HN 0.321 nan 8.380 nan 0.000 0.497 162 Q N 2.063 121.829 119.800 -0.057 0.000 2.149 162 Q HA 0.285 4.625 4.340 -0.001 0.000 0.221 162 Q C 0.360 176.340 176.000 -0.034 0.000 0.807 162 Q CA -0.150 55.627 55.803 -0.044 0.000 1.000 162 Q CB 0.884 29.588 28.738 -0.057 0.000 1.157 162 Q HN 0.715 nan 8.270 nan 0.000 0.487 163 A N 0.524 123.321 122.820 -0.039 0.000 1.944 163 A HA 0.511 4.830 4.320 -0.001 0.000 0.207 163 A C 1.189 178.869 177.584 0.160 0.000 1.265 163 A CA 1.054 53.114 52.037 0.039 0.000 0.712 163 A CB -0.312 18.616 19.000 -0.121 0.000 0.915 163 A HN 0.365 nan 8.150 nan 0.000 0.470 164 G N -1.134 107.707 108.800 0.068 0.000 2.569 164 G HA2 0.043 4.003 3.960 -0.001 0.000 0.259 164 G HA3 0.043 4.003 3.960 -0.001 0.000 0.259 164 G C 1.178 176.089 174.900 0.018 0.000 1.263 164 G CA 0.946 46.059 45.100 0.021 0.000 0.928 164 G HN 1.530 nan 8.290 nan 0.000 0.572 165 A N -0.417 122.296 122.820 -0.179 0.000 2.015 165 A HA 0.038 4.357 4.320 -0.001 0.000 0.219 165 A C 2.353 179.812 177.584 -0.209 0.000 1.163 165 A CA 2.064 53.823 52.037 -0.463 0.000 0.646 165 A CB -0.386 17.901 19.000 -1.188 0.000 0.806 165 A HN 0.773 nan 8.150 nan 0.000 0.448 166 R N -2.110 118.332 120.500 -0.096 0.000 2.241 166 R HA -0.105 4.235 4.340 -0.001 0.000 0.224 166 R C 0.311 176.556 176.300 -0.091 0.000 1.101 166 R CA 1.252 57.325 56.100 -0.044 0.000 0.995 166 R CB -0.321 29.951 30.300 -0.045 0.000 0.870 166 R HN 0.643 nan 8.270 nan 0.000 0.463 167 Y N -0.268 120.097 120.300 0.109 0.000 2.660 167 Y HA 0.295 4.845 4.550 -0.001 0.000 0.254 167 Y C 1.038 177.022 175.900 0.139 0.000 1.176 167 Y CA -0.093 58.082 58.100 0.124 0.000 1.195 167 Y CB 1.140 39.638 38.460 0.062 0.000 1.190 167 Y HN 0.207 nan 8.280 nan 0.000 0.535 168 G N 1.784 110.766 108.800 0.303 0.000 2.295 168 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.287 168 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.287 168 G C 0.306 175.421 174.900 0.358 0.000 1.055 168 G CA 0.536 45.891 45.100 0.426 0.000 0.922 168 G HN 0.438 nan 8.290 nan 0.000 0.503 169 T N -3.232 111.481 114.554 0.265 0.000 2.847 169 T HA 0.674 5.024 4.350 -0.001 0.000 0.279 169 T C 1.578 176.371 174.700 0.155 0.000 0.984 169 T CA 0.558 62.767 62.100 0.181 0.000 0.988 169 T CB 1.880 70.804 68.868 0.093 0.000 1.040 169 T HN 2.097 nan 8.240 nan 0.000 0.528 170 G N -0.147 108.721 108.800 0.114 0.000 2.147 170 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 170 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 170 G C -0.202 174.777 174.900 0.132 0.000 1.005 170 G CA 0.180 45.312 45.100 0.052 0.000 0.713 170 G HN 1.178 nan 8.290 nan 0.000 0.515 171 Y N 1.086 121.410 120.300 0.040 0.000 2.597 171 Y HA 0.369 4.919 4.550 -0.001 0.000 0.336 171 Y C 1.058 177.037 175.900 0.131 0.000 1.216 171 Y CA 0.103 58.212 58.100 0.016 0.000 1.463 171 Y CB 0.350 38.880 38.460 0.115 0.000 1.303 171 Y HN 0.893 nan 8.280 nan 0.000 0.576 172 c N 4.953 123.151 118.600 -0.669 0.000 3.090 172 c HA 0.922 5.491 4.570 -0.001 0.000 0.305 172 c C -1.194 172.403 174.090 -0.821 0.000 1.292 172 c CA -0.413 55.579 56.329 -0.562 0.000 1.482 172 c CB 1.282 43.622 42.510 -0.283 0.000 1.897 172 c HN 0.980 nan 8.230 nan 0.000 0.469 173 D N 0.358 120.468 120.400 -0.484 0.000 2.838 173 D HA 0.547 5.187 4.640 -0.001 0.000 0.334 173 D C 0.284 176.445 176.300 -0.231 0.000 1.315 173 D CA 0.002 53.815 54.000 -0.312 0.000 0.917 173 D CB 1.037 41.717 40.800 -0.200 0.000 1.435 173 D HN 0.928 nan 8.370 nan 0.000 0.517 174 A N -0.920 121.759 122.820 -0.235 0.000 2.169 174 A HA -0.012 4.307 4.320 -0.001 0.000 0.212 174 A C 1.572 179.039 177.584 -0.194 0.000 1.153 174 A CA 0.750 52.666 52.037 -0.202 0.000 0.756 174 A CB -0.452 18.407 19.000 -0.234 0.000 0.813 174 A HN 0.380 nan 8.150 nan 0.000 0.471 175 Q N -1.201 118.472 119.800 -0.212 0.000 2.137 175 Q HA 0.039 4.379 4.340 -0.001 0.000 0.198 175 Q C 0.196 176.132 176.000 -0.106 0.000 0.960 175 Q CA 1.037 56.739 55.803 -0.168 0.000 0.847 175 Q CB -0.582 28.058 28.738 -0.164 0.000 0.915 175 Q HN 0.680 nan 8.270 nan 0.000 0.448 176 c N -0.087 118.449 118.600 -0.107 0.000 1.642 176 c HA 0.007 4.577 4.570 -0.001 0.000 0.221 176 c C 0.326 174.404 174.090 -0.020 0.000 0.463 176 c CA -0.923 55.339 56.329 -0.112 0.000 2.325 176 c CB -1.419 41.029 42.510 -0.104 0.000 2.464 176 c HN 0.512 nan 8.230 nan 0.000 0.769 177 A N 4.122 126.917 122.820 -0.041 0.000 2.990 177 A HA 0.370 4.690 4.320 -0.001 0.000 0.282 177 A C 1.252 178.784 177.584 -0.086 0.000 1.688 177 A CA -0.018 52.023 52.037 0.007 0.000 1.391 177 A CB -0.085 19.012 19.000 0.163 0.000 1.112 177 A HN 0.844 nan 8.150 nan 0.000 0.588 178 R N 0.749 121.136 120.500 -0.188 0.000 2.307 178 R HA -0.069 4.271 4.340 -0.001 0.000 0.199 178 R C 0.833 176.947 176.300 -0.310 0.000 1.000 178 R CA 1.086 57.071 56.100 -0.192 0.000 1.023 178 R CB 0.181 30.400 30.300 -0.134 0.000 0.908 178 R HN 0.862 nan 8.270 nan 0.000 0.473 179 D N 0.314 120.373 120.400 -0.568 0.000 2.355 179 D HA -0.077 4.562 4.640 -0.001 0.000 0.218 179 D C 0.393 176.689 176.300 -0.006 0.000 1.004 179 D CA 0.211 53.941 54.000 -0.449 0.000 0.880 179 D CB 0.097 40.484 40.800 -0.689 0.000 0.911 179 D HN 0.146 nan 8.370 nan 0.000 0.528 180 L N 0.934 122.183 121.223 0.043 0.000 2.367 180 L HA 0.157 4.497 4.340 -0.001 0.000 0.275 180 L C 1.599 178.605 176.870 0.226 0.000 1.129 180 L CA -0.434 54.486 54.840 0.133 0.000 0.839 180 L CB 0.951 43.104 42.059 0.157 0.000 1.133 180 L HN -0.278 nan 8.230 nan 0.000 0.453 181 K N 2.464 122.933 120.400 0.115 0.000 2.211 181 K HA 0.039 4.359 4.320 -0.001 0.000 0.203 181 K C -0.312 176.280 176.600 -0.014 0.000 1.050 181 K CA 1.181 57.487 56.287 0.032 0.000 0.945 181 K CB 0.074 32.419 32.500 -0.258 0.000 0.732 181 K HN 0.260 nan 8.250 nan 0.000 0.451 182 F N 0.098 120.121 119.950 0.122 0.000 2.529 182 F HA 0.330 4.857 4.527 -0.001 0.000 0.320 182 F C -0.600 175.241 175.800 0.068 0.000 1.118 182 F CA -1.197 56.859 58.000 0.093 0.000 0.915 182 F CB 1.853 40.886 39.000 0.055 0.000 1.161 182 F HN -0.416 nan 8.300 nan 0.000 0.445 183 V N 1.999 122.010 119.914 0.162 0.000 2.531 183 V HA 0.565 4.685 4.120 -0.001 0.000 0.301 183 V C 0.344 176.349 176.094 -0.147 0.000 1.034 183 V CA -1.058 61.275 62.300 0.055 0.000 0.865 183 V CB 1.357 33.223 31.823 0.071 0.000 0.995 183 V HN 0.986 nan 8.190 nan 0.000 0.424 184 G N 3.597 112.198 108.800 -0.333 0.000 2.424 184 G HA2 0.054 4.013 3.960 -0.001 0.000 0.294 184 G HA3 0.054 4.013 3.960 -0.001 0.000 0.294 184 G C 1.175 175.694 174.900 -0.635 0.000 0.939 184 G CA 0.769 45.200 45.100 -1.115 0.000 1.143 184 G HN 2.415 nan 8.290 nan 0.000 0.507 185 G N -1.278 107.391 108.800 -0.218 0.000 2.179 185 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.257 185 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.257 185 G C 0.263 175.225 174.900 0.103 0.000 1.010 185 G CA 1.159 46.270 45.100 0.018 0.000 0.736 185 G HN 1.002 nan 8.290 nan 0.000 0.513 186 K N -0.259 120.196 120.400 0.091 0.000 2.427 186 K HA 0.687 5.006 4.320 -0.001 0.000 0.252 186 K C 0.330 176.935 176.600 0.008 0.000 0.931 186 K CA -0.236 56.097 56.287 0.077 0.000 0.793 186 K CB 2.160 34.650 32.500 -0.018 0.000 1.211 186 K HN 0.466 nan 8.250 nan 0.000 0.426 187 A N 1.715 124.406 122.820 -0.215 0.000 2.386 187 A HA 0.117 4.437 4.320 -0.001 0.000 0.248 187 A C 0.425 177.715 177.584 -0.490 0.000 1.082 187 A CA -0.118 51.453 52.037 -0.776 0.000 0.789 187 A CB 0.090 18.479 19.000 -1.018 0.000 1.025 187 A HN 0.714 nan 8.150 nan 0.000 0.490 188 N N 0.847 119.240 118.700 -0.512 0.000 2.327 188 N HA 0.062 4.801 4.740 -0.001 0.000 0.231 188 N C 1.010 176.289 175.510 -0.385 0.000 1.130 188 N CA 0.025 52.965 53.050 -0.184 0.000 0.845 188 N CB -0.120 38.501 38.487 0.223 0.000 1.073 188 N HN 0.719 nan 8.380 nan 0.000 0.496 189 I N 0.138 120.092 120.570 -1.027 0.000 2.394 189 I HA -0.093 4.077 4.170 -0.001 0.000 0.251 189 I C 0.045 175.849 176.117 -0.522 0.000 1.136 189 I CA 0.980 61.438 61.300 -1.404 0.000 1.425 189 I CB 0.247 37.352 38.000 -1.492 0.000 1.079 189 I HN -0.000 nan 8.210 nan 0.000 0.425 190 E N 1.883 121.876 120.200 -0.345 0.000 2.104 190 E HA 0.224 4.573 4.350 -0.001 0.000 0.278 190 E C 0.832 177.366 176.600 -0.110 0.000 1.127 190 E CA 0.581 56.863 56.400 -0.197 0.000 0.897 190 E CB 0.193 29.776 29.700 -0.195 0.000 1.043 190 E HN 0.556 nan 8.360 nan 0.000 0.410 191 G N 3.732 112.508 108.800 -0.039 0.000 2.136 191 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.242 191 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.242 191 G C -0.075 174.862 174.900 0.062 0.000 0.989 191 G CA -0.185 44.912 45.100 -0.005 0.000 0.682 191 G HN 0.676 nan 8.290 nan 0.000 0.522 192 W N 1.574 122.831 121.300 -0.071 0.000 2.385 192 W HA 0.453 5.113 4.660 -0.001 0.000 0.336 192 W C -0.452 176.102 176.519 0.060 0.000 1.351 192 W CA 0.400 57.762 57.345 0.029 0.000 1.295 192 W CB 0.539 30.096 29.460 0.161 0.000 1.239 192 W HN -0.051 nan 8.180 nan 0.000 0.565 193 K N 4.678 124.893 120.400 -0.308 0.000 2.274 193 K HA 0.284 4.603 4.320 -0.001 0.000 0.262 193 K C -0.295 176.087 176.600 -0.363 0.000 0.961 193 K CA -0.545 55.615 56.287 -0.211 0.000 0.833 193 K CB 1.813 34.227 32.500 -0.144 0.000 1.102 193 K HN 0.285 nan 8.250 nan 0.000 0.436 194 S N 0.569 116.207 115.700 -0.103 0.000 2.601 194 S HA 0.160 4.629 4.470 -0.001 0.000 0.271 194 S C 0.156 174.726 174.600 -0.050 0.000 1.305 194 S CA -0.390 57.800 58.200 -0.017 0.000 1.022 194 S CB 1.024 64.294 63.200 0.117 0.000 0.940 194 S HN 0.527 nan 8.310 nan 0.000 0.525 195 S N 1.238 116.921 115.700 -0.029 0.000 2.549 195 S HA 0.074 4.544 4.470 -0.001 0.000 0.283 195 S C 1.558 176.137 174.600 -0.035 0.000 1.320 195 S CA -0.086 58.086 58.200 -0.048 0.000 1.058 195 S CB 0.294 63.445 63.200 -0.081 0.000 0.882 195 S HN 0.860 nan 8.310 nan 0.000 0.498 196 T N 1.091 115.621 114.554 -0.039 0.000 3.113 196 T HA 0.037 4.387 4.350 -0.001 0.000 0.256 196 T C 1.194 175.892 174.700 -0.003 0.000 1.131 196 T CA 0.884 62.971 62.100 -0.021 0.000 1.074 196 T CB -0.197 68.656 68.868 -0.025 0.000 0.944 196 T HN 0.614 nan 8.240 nan 0.000 0.516 197 S N -0.963 114.727 115.700 -0.016 0.000 2.653 197 S HA 0.237 4.707 4.470 -0.001 0.000 0.259 197 S C -0.115 174.465 174.600 -0.033 0.000 1.076 197 S CA -0.436 57.803 58.200 0.065 0.000 1.051 197 S CB 0.225 63.578 63.200 0.255 0.000 0.994 197 S HN 0.396 nan 8.310 nan 0.000 0.552 198 D N 2.872 123.103 120.400 -0.282 0.000 2.381 198 D HA 0.414 5.053 4.640 -0.001 0.000 0.235 198 D C -2.028 174.211 176.300 -0.102 0.000 1.068 198 D CA -2.243 51.545 54.000 -0.353 0.000 0.832 198 D CB 2.306 42.677 40.800 -0.715 0.000 1.101 198 D HN -0.044 nan 8.370 nan 0.000 0.515 199 P HA -0.032 nan 4.420 nan 0.000 0.223 199 P C 0.502 177.815 177.300 0.022 0.000 1.151 199 P CA 0.678 63.779 63.100 0.002 0.000 0.787 199 P CB 0.635 32.341 31.700 0.011 0.000 0.788 200 N N -1.077 117.645 118.700 0.037 0.000 2.177 200 N HA 0.216 4.955 4.740 -0.001 0.000 0.218 200 N C 0.090 175.706 175.510 0.177 0.000 1.182 200 N CA -0.073 53.042 53.050 0.109 0.000 0.882 200 N CB 1.179 39.706 38.487 0.066 0.000 1.052 200 N HN 0.053 nan 8.380 nan 0.000 0.519 201 A N -0.098 122.789 122.820 0.112 0.000 2.281 201 A HA 0.892 5.212 4.320 -0.001 0.000 0.329 201 A C 0.348 178.038 177.584 0.177 0.000 1.122 201 A CA -0.328 51.783 52.037 0.123 0.000 0.850 201 A CB 1.397 20.400 19.000 0.004 0.000 1.207 201 A HN 0.136 nan 8.150 nan 0.000 0.495 202 G N -1.696 107.124 108.800 0.035 0.000 2.495 202 G HA2 0.549 4.509 3.960 -0.001 0.000 0.294 202 G HA3 0.549 4.509 3.960 -0.001 0.000 0.294 202 G C -1.911 172.334 174.900 -1.091 0.000 1.397 202 G CA -0.229 44.555 45.100 -0.526 0.000 0.790 202 G HN 1.153 nan 8.290 nan 0.000 0.486 203 V N -0.279 118.851 119.914 -1.307 0.000 2.735 203 V HA 0.887 5.006 4.120 -0.001 0.000 0.310 203 V C 0.781 176.437 176.094 -0.730 0.000 1.061 203 V CA 0.244 62.047 62.300 -0.828 0.000 0.913 203 V CB 1.711 33.340 31.823 -0.323 0.000 1.005 203 V HN 1.338 nan 8.190 nan 0.000 0.428 204 G N 2.929 111.556 108.800 -0.288 0.000 2.932 204 G HA2 0.634 4.594 3.960 -0.001 0.000 0.283 204 G HA3 0.634 4.594 3.960 -0.001 0.000 0.283 204 G C -2.068 172.780 174.900 -0.086 0.000 1.336 204 G CA -1.169 43.933 45.100 0.003 0.000 1.056 204 G HN 0.490 nan 8.290 nan 0.000 0.522 205 P HA -0.039 nan 4.420 nan 0.000 0.215 205 P C -0.141 177.007 177.300 -0.255 0.000 1.157 205 P CA 1.058 63.978 63.100 -0.299 0.000 0.863 205 P CB 0.042 31.389 31.700 -0.588 0.000 0.787 206 Y N -0.210 120.072 120.300 -0.031 0.000 2.310 206 Y HA 0.577 5.126 4.550 -0.001 0.000 0.326 206 Y C 1.334 177.200 175.900 -0.057 0.000 1.151 206 Y CA -1.007 57.066 58.100 -0.045 0.000 1.195 206 Y CB 1.248 39.678 38.460 -0.050 0.000 1.210 206 Y HN -0.139 nan 8.280 nan 0.000 0.483 207 G N 0.560 109.414 108.800 0.091 0.000 2.495 207 G HA2 0.479 4.439 3.960 -0.001 0.000 0.318 207 G HA3 0.479 4.439 3.960 -0.001 0.000 0.318 207 G C -1.308 173.511 174.900 -0.136 0.000 1.257 207 G CA -1.010 44.075 45.100 -0.026 0.000 0.962 207 G HN 0.593 nan 8.290 nan 0.000 0.483 208 S N -0.395 115.184 115.700 -0.202 0.000 2.429 208 S HA 0.590 5.060 4.470 -0.001 0.000 0.302 208 S C -0.204 174.076 174.600 -0.535 0.000 1.115 208 S CA -0.732 57.189 58.200 -0.465 0.000 1.095 208 S CB 0.780 63.797 63.200 -0.306 0.000 0.987 208 S HN 0.646 nan 8.310 nan 0.000 0.474 209 c N 3.111 121.243 118.600 -0.780 0.000 2.455 209 c HA 0.961 5.531 4.570 -0.001 0.000 0.320 209 c C 0.421 174.089 174.090 -0.703 0.000 1.226 209 c CA -0.816 55.076 56.329 -0.728 0.000 1.569 209 c CB -0.258 41.753 42.510 -0.831 0.000 2.200 209 c HN 1.259 nan 8.230 nan 0.000 0.491 210 c N 0.610 119.009 118.600 -0.335 0.000 3.275 210 c HA 0.888 5.458 4.570 -0.001 0.000 0.340 210 c C 0.078 174.143 174.090 -0.042 0.000 1.366 210 c CA -0.780 55.478 56.329 -0.117 0.000 1.227 210 c CB 0.436 42.897 42.510 -0.083 0.000 1.512 210 c HN 1.410 nan 8.230 nan 0.000 0.461 211 A N 0.445 123.279 122.820 0.024 0.000 2.492 211 A HA 0.531 4.851 4.320 -0.001 0.000 0.236 211 A C 0.096 177.716 177.584 0.059 0.000 1.078 211 A CA 0.669 52.734 52.037 0.048 0.000 0.773 211 A CB 0.055 19.087 19.000 0.053 0.000 1.023 211 A HN 1.235 nan 8.150 nan 0.000 0.504 212 E N 1.102 121.374 120.200 0.119 0.000 2.317 212 E HA 0.413 4.763 4.350 -0.001 0.000 0.270 212 E C -1.692 175.081 176.600 0.287 0.000 0.899 212 E CA -0.592 55.911 56.400 0.172 0.000 0.814 212 E CB 0.801 30.519 29.700 0.029 0.000 1.296 212 E HN 0.455 nan 8.360 nan 0.000 0.404 213 I N 4.124 124.903 120.570 0.349 0.000 2.330 213 I HA 0.218 4.387 4.170 -0.001 0.000 0.286 213 I C -0.402 176.027 176.117 0.520 0.000 1.025 213 I CA -0.575 60.962 61.300 0.396 0.000 1.197 213 I CB 1.014 39.219 38.000 0.342 0.000 1.358 213 I HN 0.584 nan 8.210 nan 0.000 0.467 214 D N 6.742 127.439 120.400 0.495 0.000 2.551 214 D HA 0.080 4.720 4.640 -0.001 0.000 0.223 214 D C 1.671 178.410 176.300 0.732 0.000 1.144 214 D CA -0.018 54.291 54.000 0.515 0.000 1.025 214 D CB 1.241 42.278 40.800 0.395 0.000 1.085 214 D HN 0.226 nan 8.370 nan 0.000 0.506 215 V N 0.823 121.213 119.914 0.793 0.000 2.317 215 V HA -0.182 3.937 4.120 -0.001 0.000 0.251 215 V C 0.962 177.553 176.094 0.829 0.000 1.065 215 V CA 1.205 64.020 62.300 0.858 0.000 1.049 215 V CB -0.090 32.084 31.823 0.586 0.000 0.651 215 V HN 0.621 nan 8.190 nan 0.000 0.450 216 W N 0.661 122.260 121.300 0.498 0.000 2.916 216 W HA 0.405 5.064 4.660 -0.001 0.000 0.317 216 W C -1.258 175.569 176.519 0.513 0.000 1.047 216 W CA -0.699 56.955 57.345 0.516 0.000 1.234 216 W CB 1.129 30.935 29.460 0.577 0.000 1.143 216 W HN 0.140 nan 8.180 nan 0.000 0.372 217 E N 3.333 123.601 120.200 0.113 0.000 2.171 217 E HA 0.530 4.880 4.350 -0.001 0.000 0.271 217 E C -0.281 176.168 176.600 -0.252 0.000 0.916 217 E CA -0.253 56.205 56.400 0.096 0.000 0.774 217 E CB 2.341 32.242 29.700 0.335 0.000 1.128 217 E HN 0.343 nan 8.360 nan 0.000 0.403 218 S N 2.419 118.005 115.700 -0.191 0.000 2.611 218 S HA 0.612 5.081 4.470 -0.001 0.000 0.268 218 S C -1.060 173.529 174.600 -0.018 0.000 1.156 218 S CA -1.022 57.048 58.200 -0.217 0.000 0.817 218 S CB 1.526 64.468 63.200 -0.429 0.000 1.122 218 S HN 0.621 nan 8.310 nan 0.000 0.466 219 N N -0.218 118.522 118.700 0.068 0.000 3.522 219 N HA 0.659 5.399 4.740 -0.001 0.000 0.328 219 N C 0.300 175.920 175.510 0.183 0.000 1.623 219 N CA -0.425 52.681 53.050 0.093 0.000 0.812 219 N CB 0.123 38.606 38.487 -0.006 0.000 2.008 219 N HN 0.982 nan 8.380 nan 0.000 0.601 220 A N -1.782 121.064 122.820 0.042 0.000 2.238 220 A HA 0.201 4.520 4.320 -0.001 0.000 0.208 220 A C 0.170 177.459 177.584 -0.491 0.000 1.177 220 A CA 0.580 52.474 52.037 -0.239 0.000 0.804 220 A CB -0.950 17.814 19.000 -0.395 0.000 0.823 220 A HN 0.576 nan 8.150 nan 0.000 0.482 221 Y N -1.762 118.528 120.300 -0.018 0.000 2.526 221 Y HA 0.581 5.131 4.550 -0.000 0.000 0.265 221 Y C 0.965 176.904 175.900 0.064 0.000 1.092 221 Y CA 0.201 58.275 58.100 -0.043 0.000 1.277 221 Y CB 0.475 38.848 38.460 -0.145 0.000 1.228 221 Y HN 0.309 nan 8.280 nan 0.000 0.507 222 A N 0.097 123.084 122.820 0.279 0.000 2.586 222 A HA 0.693 5.013 4.320 -0.001 0.000 0.290 222 A C -1.878 175.697 177.584 -0.015 0.000 1.086 222 A CA -0.570 51.530 52.037 0.104 0.000 0.665 222 A CB 0.888 19.804 19.000 -0.140 0.000 1.279 222 A HN 0.219 nan 8.150 nan 0.000 0.423 223 F N -1.988 117.723 119.950 -0.399 0.000 2.668 223 F HA 0.929 5.456 4.527 -0.001 0.000 0.309 223 F C -0.474 175.178 175.800 -0.247 0.000 1.117 223 F CA -0.549 57.116 58.000 -0.557 0.000 0.951 223 F CB 1.280 39.615 39.000 -1.109 0.000 1.323 223 F HN 1.406 nan 8.300 nan 0.000 0.451 224 A N 2.108 124.918 122.820 -0.017 0.000 2.475 224 A HA 0.746 5.065 4.320 -0.001 0.000 0.301 224 A C -2.309 175.569 177.584 0.489 0.000 1.059 224 A CA -0.665 51.464 52.037 0.154 0.000 0.710 224 A CB 1.414 20.531 19.000 0.195 0.000 1.288 224 A HN 1.063 nan 8.150 nan 0.000 0.408 225 F N 2.091 122.265 119.950 0.373 0.000 2.403 225 F HA 0.584 5.111 4.527 -0.001 0.000 0.355 225 F C -0.501 175.483 175.800 0.306 0.000 1.119 225 F CA -0.220 58.031 58.000 0.417 0.000 1.007 225 F CB 1.498 40.777 39.000 0.465 0.000 1.194 225 F HN 0.453 nan 8.300 nan 0.000 0.443 226 T N 6.867 121.582 114.554 0.267 0.000 3.089 226 T HA 0.237 4.587 4.350 -0.001 0.000 0.340 226 T C -2.877 171.832 174.700 0.014 0.000 1.008 226 T CA -1.187 60.940 62.100 0.046 0.000 1.096 226 T CB 1.218 70.141 68.868 0.092 0.000 1.024 226 T HN 0.287 nan 8.240 nan 0.000 0.477 227 P HA 0.145 nan 4.420 nan 0.000 0.271 227 P C -0.683 176.579 177.300 -0.063 0.000 1.220 227 P CA -0.161 62.950 63.100 0.019 0.000 0.768 227 P CB 0.483 32.173 31.700 -0.017 0.000 0.848 228 H N 1.273 120.406 119.070 0.105 0.000 2.539 228 H HA 0.545 5.100 4.556 -0.001 0.000 0.332 228 H C 0.010 175.347 175.328 0.015 0.000 1.031 228 H CA -0.734 55.361 56.048 0.079 0.000 1.206 228 H CB 2.032 31.823 29.762 0.048 0.000 1.446 228 H HN 0.477 nan 8.280 nan 0.000 0.496 229 A N 2.320 125.159 122.820 0.032 0.000 2.261 229 A HA 0.698 5.017 4.320 -0.001 0.000 0.323 229 A C -0.345 177.226 177.584 -0.021 0.000 1.107 229 A CA -0.400 51.613 52.037 -0.040 0.000 0.883 229 A CB 0.856 19.750 19.000 -0.178 0.000 1.251 229 A HN 0.779 nan 8.150 nan 0.000 0.502 230 c N -1.362 117.226 118.600 -0.020 0.000 3.080 230 c HA 0.575 5.144 4.570 -0.001 0.000 0.307 230 c C 1.941 176.002 174.090 -0.048 0.000 1.311 230 c CA 0.272 56.599 56.329 -0.003 0.000 1.533 230 c CB 1.354 43.918 42.510 0.090 0.000 1.970 230 c HN 1.038 nan 8.230 nan 0.000 0.467 231 T N -2.037 112.477 114.554 -0.067 0.000 2.962 231 T HA -0.045 4.305 4.350 -0.001 0.000 0.270 231 T C 0.582 175.219 174.700 -0.106 0.000 1.088 231 T CA 1.359 63.406 62.100 -0.087 0.000 1.127 231 T CB -0.395 68.420 68.868 -0.088 0.000 0.883 231 T HN 0.691 nan 8.240 nan 0.000 0.493 232 T N 2.739 117.200 114.554 -0.155 0.000 2.893 232 T HA 0.360 4.710 4.350 -0.001 0.000 0.324 232 T C 0.412 175.098 174.700 -0.024 0.000 1.082 232 T CA -0.754 61.239 62.100 -0.178 0.000 0.983 232 T CB 1.153 69.745 68.868 -0.461 0.000 1.005 232 T HN 0.151 nan 8.240 nan 0.000 0.475 233 N N 2.108 120.819 118.700 0.017 0.000 2.446 233 N HA -0.015 4.725 4.740 -0.001 0.000 0.179 233 N C 0.742 176.307 175.510 0.092 0.000 1.054 233 N CA 0.403 53.487 53.050 0.057 0.000 0.905 233 N CB 0.524 39.026 38.487 0.025 0.000 0.973 233 N HN 0.698 nan 8.380 nan 0.000 0.448 234 E N 0.247 120.513 120.200 0.110 0.000 2.349 234 E HA -0.031 4.318 4.350 -0.001 0.000 0.262 234 E C -0.239 176.497 176.600 0.226 0.000 1.088 234 E CA -0.743 55.741 56.400 0.139 0.000 0.899 234 E CB 0.642 30.409 29.700 0.111 0.000 1.044 234 E HN 0.099 nan 8.360 nan 0.000 0.420 235 Y N 3.104 123.446 120.300 0.070 0.000 2.944 235 Y HA -0.184 4.365 4.550 -0.001 0.000 0.340 235 Y C 0.285 176.265 175.900 0.133 0.000 1.275 235 Y CA 1.154 59.279 58.100 0.042 0.000 1.590 235 Y CB 0.038 38.527 38.460 0.050 0.000 1.218 235 Y HN 0.489 nan 8.280 nan 0.000 0.576 236 H N 3.066 121.950 119.070 -0.310 0.000 2.985 236 H HA 0.666 5.221 4.556 -0.001 0.000 0.360 236 H C -1.659 173.485 175.328 -0.307 0.000 1.221 236 H CA -1.198 54.760 56.048 -0.150 0.000 1.121 236 H CB 0.490 30.213 29.762 -0.064 0.000 1.854 236 H HN 0.364 nan 8.280 nan 0.000 0.551 237 V N 1.231 121.121 119.914 -0.039 0.000 2.472 237 V HA 0.353 4.473 4.120 -0.001 0.000 0.290 237 V C 0.957 177.057 176.094 0.010 0.000 1.037 237 V CA -0.684 61.550 62.300 -0.110 0.000 0.908 237 V CB 0.959 32.728 31.823 -0.089 0.000 0.985 237 V HN 1.045 nan 8.190 nan 0.000 0.454 238 c N 2.560 121.161 118.600 0.001 0.000 2.562 238 c HA 0.933 5.502 4.570 -0.001 0.000 0.332 238 c C -0.402 173.779 174.090 0.151 0.000 1.201 238 c CA -0.690 55.682 56.329 0.073 0.000 1.803 238 c CB 1.107 43.637 42.510 0.034 0.000 2.328 238 c HN 1.053 nan 8.230 nan 0.000 0.500 239 E N 1.193 121.474 120.200 0.135 0.000 2.248 239 E HA 0.481 4.831 4.350 -0.001 0.000 0.267 239 E C 0.952 177.564 176.600 0.021 0.000 0.877 239 E CA 0.371 56.838 56.400 0.112 0.000 0.759 239 E CB 1.929 31.712 29.700 0.138 0.000 1.182 239 E HN 1.278 nan 8.360 nan 0.000 0.418 240 T N 1.281 115.816 114.554 -0.032 0.000 7.103 240 T HA -0.452 3.898 4.350 -0.001 0.000 0.229 240 T C 1.509 176.201 174.700 -0.014 0.000 1.666 240 T CA 3.029 65.106 62.100 -0.039 0.000 1.411 240 T CB -2.517 66.319 68.868 -0.054 0.000 1.637 240 T HN 0.794 nan 8.240 nan 0.000 0.518 241 T N -0.473 114.077 114.554 -0.007 0.000 3.113 241 T HA 0.186 4.535 4.350 -0.001 0.000 0.256 241 T C 1.451 176.157 174.700 0.011 0.000 1.131 241 T CA 0.821 62.922 62.100 0.001 0.000 1.074 241 T CB -0.276 68.593 68.868 0.001 0.000 0.944 241 T HN 0.631 nan 8.240 nan 0.000 0.516 242 N N 0.356 119.066 118.700 0.017 0.000 2.336 242 N HA 0.161 4.900 4.740 -0.001 0.000 0.189 242 N C -0.044 175.483 175.510 0.029 0.000 1.113 242 N CA -0.065 53.001 53.050 0.028 0.000 0.858 242 N CB -0.072 38.439 38.487 0.039 0.000 0.970 242 N HN 0.427 nan 8.380 nan 0.000 0.471 243 c N -0.125 118.484 118.600 0.015 0.000 2.365 243 c HA 0.817 5.387 4.570 -0.001 0.000 0.349 243 c C 1.388 175.470 174.090 -0.013 0.000 1.191 243 c CA -0.726 55.605 56.329 0.003 0.000 2.114 243 c CB 1.142 43.649 42.510 -0.005 0.000 2.367 243 c HN 0.377 nan 8.230 nan 0.000 0.530 244 G N 0.053 108.833 108.800 -0.033 0.000 3.211 244 G HA2 0.743 4.702 3.960 -0.001 0.000 0.167 244 G HA3 0.743 4.702 3.960 -0.001 0.000 0.167 244 G C 0.185 175.009 174.900 -0.126 0.000 1.212 244 G CA 0.299 45.354 45.100 -0.075 0.000 0.928 244 G HN 1.650 nan 8.290 nan 0.000 0.607 245 G N -1.589 107.089 108.800 -0.204 0.000 2.692 245 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.248 245 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.248 245 G C 1.086 175.798 174.900 -0.314 0.000 1.340 245 G CA 0.865 45.815 45.100 -0.250 0.000 0.896 245 G HN 1.298 nan 8.290 nan 0.000 0.570 246 T N -0.309 113.977 114.554 -0.446 0.000 2.720 246 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 246 T C 1.694 175.893 174.700 -0.836 0.000 1.037 246 T CA 2.525 64.182 62.100 -0.739 0.000 1.144 246 T CB -0.193 68.009 68.868 -1.110 0.000 0.864 246 T HN 0.461 nan 8.240 nan 0.000 0.444 247 Y N 1.713 121.787 120.300 -0.376 0.000 2.596 247 Y HA 0.466 5.016 4.550 -0.001 0.000 0.316 247 Y C 0.822 176.635 175.900 -0.146 0.000 1.156 247 Y CA -0.603 57.336 58.100 -0.268 0.000 1.300 247 Y CB -0.160 38.172 38.460 -0.212 0.000 1.130 247 Y HN 0.046 nan 8.280 nan 0.000 0.518 248 S N -0.995 114.676 115.700 -0.048 0.000 2.704 248 S HA 0.259 4.728 4.470 -0.001 0.000 0.296 248 S C 0.705 175.292 174.600 -0.021 0.000 1.138 248 S CA -0.903 57.282 58.200 -0.024 0.000 0.875 248 S CB 1.809 64.983 63.200 -0.042 0.000 1.151 248 S HN 0.334 nan 8.310 nan 0.000 0.500 249 E N 0.619 120.814 120.200 -0.008 0.000 2.158 249 E HA -0.045 4.304 4.350 -0.001 0.000 0.191 249 E C -0.273 176.323 176.600 -0.007 0.000 0.982 249 E CA 0.676 57.077 56.400 0.002 0.000 0.823 249 E CB 0.143 29.847 29.700 0.007 0.000 0.766 249 E HN 0.473 nan 8.360 nan 0.000 0.468 250 D N 0.107 120.498 120.400 -0.015 0.000 2.381 250 D HA 0.069 4.708 4.640 -0.001 0.000 0.235 250 D C 0.623 176.868 176.300 -0.091 0.000 1.068 250 D CA -0.414 53.581 54.000 -0.010 0.000 0.832 250 D CB 1.096 41.920 40.800 0.040 0.000 1.101 250 D HN -0.161 nan 8.370 nan 0.000 0.515 251 R N 2.914 123.274 120.500 -0.232 0.000 2.105 251 R HA -0.119 4.221 4.340 -0.001 0.000 0.239 251 R C 0.839 176.831 176.300 -0.513 0.000 1.135 251 R CA 1.356 57.163 56.100 -0.489 0.000 0.967 251 R CB -0.183 29.638 30.300 -0.798 0.000 0.861 251 R HN 0.474 nan 8.270 nan 0.000 0.442 252 F N 0.289 120.235 119.950 -0.007 0.000 2.804 252 F HA 0.247 4.773 4.527 -0.001 0.000 0.303 252 F C 1.029 176.824 175.800 -0.009 0.000 1.154 252 F CA -0.143 57.852 58.000 -0.008 0.000 1.401 252 F CB 0.399 39.394 39.000 -0.008 0.000 1.106 252 F HN 0.044 nan 8.300 nan 0.000 0.568 253 A N 0.998 123.869 122.820 0.085 0.000 3.118 253 A HA 0.619 4.938 4.320 -0.001 0.000 0.256 253 A C 0.811 178.417 177.584 0.037 0.000 1.667 253 A CA 0.450 52.522 52.037 0.058 0.000 1.338 253 A CB -1.103 17.917 19.000 0.032 0.000 1.127 253 A HN 0.417 nan 8.150 nan 0.000 0.634 254 G N -0.526 108.302 108.800 0.047 0.000 2.827 254 G HA2 0.371 4.331 3.960 -0.001 0.000 0.202 254 G HA3 0.371 4.331 3.960 -0.001 0.000 0.202 254 G C 0.217 175.147 174.900 0.050 0.000 1.185 254 G CA -0.435 44.694 45.100 0.048 0.000 0.920 254 G HN 0.157 nan 8.290 nan 0.000 0.550 255 K N -1.106 119.341 120.400 0.079 0.000 2.358 255 K HA 0.339 4.659 4.320 -0.001 0.000 0.197 255 K C -0.232 176.395 176.600 0.044 0.000 1.025 255 K CA -0.072 56.233 56.287 0.030 0.000 1.104 255 K CB 0.496 32.959 32.500 -0.062 0.000 0.855 255 K HN 0.267 nan 8.250 nan 0.000 0.531 256 c N 0.922 119.563 118.600 0.069 0.000 2.470 256 c HA 0.281 4.851 4.570 -0.001 0.000 0.341 256 c C -0.190 173.937 174.090 0.061 0.000 1.190 256 c CA -1.125 55.238 56.329 0.056 0.000 1.904 256 c CB 1.262 43.794 42.510 0.036 0.000 2.354 256 c HN 0.321 nan 8.230 nan 0.000 0.509 257 D N 0.645 121.094 120.400 0.081 0.000 2.428 257 D HA 0.423 5.062 4.640 -0.001 0.000 0.221 257 D C 0.648 177.091 176.300 0.238 0.000 1.123 257 D CA -0.184 53.904 54.000 0.147 0.000 0.869 257 D CB 1.206 42.072 40.800 0.109 0.000 1.032 257 D HN 0.616 nan 8.370 nan 0.000 0.506 258 A N 4.276 127.191 122.820 0.157 0.000 2.066 258 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 258 A C 1.691 179.403 177.584 0.212 0.000 1.157 258 A CA 0.808 52.884 52.037 0.066 0.000 0.670 258 A CB -0.056 18.863 19.000 -0.136 0.000 0.804 258 A HN 0.511 nan 8.150 nan 0.000 0.453 259 N N -0.867 118.001 118.700 0.280 0.000 2.387 259 N HA 0.289 5.028 4.740 -0.001 0.000 0.176 259 N C 1.149 176.717 175.510 0.097 0.000 1.022 259 N CA 1.150 54.351 53.050 0.253 0.000 0.883 259 N CB -0.115 38.554 38.487 0.303 0.000 1.019 259 N HN 0.624 nan 8.380 nan 0.000 0.435 260 G N 0.219 109.055 108.800 0.060 0.000 2.741 260 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.222 260 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.222 260 G C -0.506 174.450 174.900 0.093 0.000 1.364 260 G CA -0.217 44.775 45.100 -0.181 0.000 0.866 260 G HN 0.483 nan 8.290 nan 0.000 0.555 261 c N 2.433 121.001 118.600 -0.053 0.000 2.294 261 c HA 0.652 5.221 4.570 -0.001 0.000 0.319 261 c C 0.020 174.009 174.090 -0.168 0.000 1.164 261 c CA -0.310 55.883 56.329 -0.225 0.000 1.497 261 c CB -1.132 40.908 42.510 -0.783 0.000 2.061 261 c HN 0.858 nan 8.230 nan 0.000 0.438 262 D N 3.313 123.655 120.400 -0.097 0.000 2.193 262 D HA 0.205 4.845 4.640 -0.001 0.000 0.249 262 D C -1.151 175.177 176.300 0.046 0.000 1.034 262 D CA -0.314 53.689 54.000 0.004 0.000 0.902 262 D CB 1.292 42.128 40.800 0.060 0.000 1.182 262 D HN 0.637 nan 8.370 nan 0.000 0.436 263 Y N 1.387 121.716 120.300 0.049 0.000 2.426 263 Y HA 0.200 4.749 4.550 -0.001 0.000 0.325 263 Y C -0.848 175.086 175.900 0.057 0.000 0.989 263 Y CA -0.901 57.247 58.100 0.081 0.000 1.284 263 Y CB 0.999 39.537 38.460 0.129 0.000 1.104 263 Y HN 0.379 nan 8.280 nan 0.000 0.481 264 N N 7.797 126.408 118.700 -0.149 0.000 2.479 264 N HA 0.335 5.075 4.740 -0.001 0.000 0.261 264 N C -2.403 172.932 175.510 -0.292 0.000 0.979 264 N CA -2.678 50.189 53.050 -0.305 0.000 0.930 264 N CB 2.245 40.608 38.487 -0.206 0.000 1.172 264 N HN 0.269 nan 8.380 nan 0.000 0.499 265 P HA -0.119 nan 4.420 nan 0.000 0.222 265 P C 1.003 178.327 177.300 0.041 0.000 1.147 265 P CA 0.837 63.942 63.100 0.009 0.000 0.790 265 P CB 0.151 31.960 31.700 0.182 0.000 0.780 266 Y N 1.837 122.108 120.300 -0.047 0.000 2.163 266 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 266 Y C 2.833 178.745 175.900 0.019 0.000 1.136 266 Y CA 1.685 59.792 58.100 0.012 0.000 1.147 266 Y CB -0.477 37.992 38.460 0.016 0.000 0.987 266 Y HN -0.238 nan 8.280 nan 0.000 0.509 267 R N -0.545 120.079 120.500 0.206 0.000 2.148 267 R HA -0.079 4.261 4.340 -0.001 0.000 0.223 267 R C 1.371 177.905 176.300 0.390 0.000 1.088 267 R CA 1.055 57.277 56.100 0.204 0.000 0.985 267 R CB -0.104 30.235 30.300 0.065 0.000 0.880 267 R HN 0.266 nan 8.270 nan 0.000 0.451 268 M N 0.147 119.877 119.600 0.216 0.000 2.682 268 M HA 0.138 4.618 4.480 -0.001 0.000 0.235 268 M C 0.783 177.100 176.300 0.030 0.000 1.114 268 M CA 0.994 56.446 55.300 0.253 0.000 1.053 268 M CB 0.416 32.810 32.600 -0.344 0.000 1.599 268 M HN 0.549 nan 8.290 nan 0.000 0.520 269 G N 1.119 109.853 108.800 -0.110 0.000 2.163 269 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.213 269 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.213 269 G C -0.082 174.605 174.900 -0.353 0.000 0.991 269 G CA -0.448 44.352 45.100 -0.499 0.000 0.653 269 G HN 0.498 nan 8.290 nan 0.000 0.518 270 N N 1.257 119.822 118.700 -0.226 0.000 2.898 270 N HA 0.293 5.033 4.740 -0.001 0.000 0.245 270 N C -1.842 173.600 175.510 -0.113 0.000 1.185 270 N CA -0.983 51.989 53.050 -0.131 0.000 0.879 270 N CB 2.168 40.648 38.487 -0.012 0.000 1.157 270 N HN 0.206 nan 8.380 nan 0.000 0.503 271 P HA 0.006 nan 4.420 nan 0.000 0.233 271 P C 0.114 177.495 177.300 0.134 0.000 1.167 271 P CA 0.972 63.886 63.100 -0.309 0.000 0.770 271 P CB 0.769 32.268 31.700 -0.335 0.000 0.837 272 D N -1.709 118.762 120.400 0.119 0.000 2.501 272 D HA 0.085 4.725 4.640 -0.001 0.000 0.224 272 D C 0.916 177.324 176.300 0.179 0.000 1.202 272 D CA -0.417 53.663 54.000 0.134 0.000 0.829 272 D CB 0.049 40.890 40.800 0.068 0.000 1.023 272 D HN -0.002 nan 8.370 nan 0.000 0.499 273 F N 0.993 121.017 119.950 0.123 0.000 2.128 273 F HA -0.036 4.491 4.527 -0.001 0.000 0.295 273 F C 0.082 176.001 175.800 0.198 0.000 1.100 273 F CA 0.780 58.877 58.000 0.163 0.000 1.260 273 F CB 0.093 39.229 39.000 0.227 0.000 1.009 273 F HN -0.152 nan 8.300 nan 0.000 0.476 274 Y N 0.963 121.188 120.300 -0.126 0.000 2.332 274 Y HA 0.571 5.121 4.550 -0.001 0.000 0.326 274 Y C -0.218 175.598 175.900 -0.140 0.000 0.978 274 Y CA -0.172 57.757 58.100 -0.285 0.000 1.205 274 Y CB 0.935 39.446 38.460 0.084 0.000 1.131 274 Y HN 0.294 nan 8.280 nan 0.000 0.462 275 G N 3.933 112.382 108.800 -0.585 0.000 2.320 275 G HA2 0.204 4.164 3.960 -0.001 0.000 0.296 275 G HA3 0.204 4.164 3.960 -0.001 0.000 0.296 275 G C -1.858 172.752 174.900 -0.484 0.000 1.306 275 G CA -1.436 43.364 45.100 -0.500 0.000 0.836 275 G HN 0.420 nan 8.290 nan 0.000 0.517 276 K N 0.364 120.511 120.400 -0.422 0.000 2.447 276 K HA 0.440 4.760 4.320 -0.001 0.000 0.281 276 K C 1.310 177.766 176.600 -0.239 0.000 1.031 276 K CA 1.067 57.157 56.287 -0.328 0.000 1.019 276 K CB 0.832 33.155 32.500 -0.296 0.000 0.918 276 K HN 1.917 nan 8.250 nan 0.000 0.476 277 G N 1.805 110.476 108.800 -0.216 0.000 2.196 277 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.268 277 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.268 277 G C 0.239 175.042 174.900 -0.161 0.000 0.975 277 G CA 0.478 45.481 45.100 -0.162 0.000 0.648 277 G HN 0.514 nan 8.290 nan 0.000 0.538 278 K N -0.623 119.649 120.400 -0.213 0.000 2.731 278 K HA 0.429 4.748 4.320 -0.001 0.000 0.284 278 K C 1.797 178.270 176.600 -0.211 0.000 1.027 278 K CA 0.190 56.369 56.287 -0.180 0.000 1.040 278 K CB -0.353 32.040 32.500 -0.178 0.000 1.334 278 K HN 0.037 nan 8.250 nan 0.000 0.498 279 T N 1.071 115.508 114.554 -0.195 0.000 2.674 279 T HA -0.085 4.265 4.350 -0.001 0.000 0.265 279 T C 0.735 175.237 174.700 -0.329 0.000 1.039 279 T CA 0.779 62.776 62.100 -0.172 0.000 1.150 279 T CB -0.058 68.811 68.868 0.001 0.000 0.864 279 T HN 0.165 nan 8.240 nan 0.000 0.427 280 L N 3.336 124.176 121.223 -0.637 0.000 2.281 280 L HA 0.286 4.626 4.340 -0.001 0.000 0.285 280 L C -0.426 176.002 176.870 -0.737 0.000 1.074 280 L CA -0.104 54.269 54.840 -0.777 0.000 0.817 280 L CB 0.566 41.945 42.059 -1.133 0.000 1.168 280 L HN 0.202 nan 8.230 nan 0.000 0.434 281 D N 3.464 123.522 120.400 -0.570 0.000 2.443 281 D HA 0.056 4.695 4.640 -0.001 0.000 0.221 281 D C 0.836 176.874 176.300 -0.437 0.000 1.097 281 D CA -0.223 53.512 54.000 -0.443 0.000 0.865 281 D CB 1.241 41.876 40.800 -0.275 0.000 1.034 281 D HN 0.677 nan 8.370 nan 0.000 0.511 282 T N -0.020 114.209 114.554 -0.543 0.000 3.163 282 T HA -0.101 4.248 4.350 -0.001 0.000 0.260 282 T C 1.539 176.105 174.700 -0.223 0.000 1.156 282 T CA 0.512 62.379 62.100 -0.388 0.000 1.072 282 T CB -0.276 68.276 68.868 -0.527 0.000 0.937 282 T HN 0.271 nan 8.240 nan 0.000 0.528 283 S N 1.035 116.602 115.700 -0.221 0.000 2.603 283 S HA 0.136 4.605 4.470 -0.001 0.000 0.220 283 S C 0.818 175.351 174.600 -0.111 0.000 0.967 283 S CA -0.838 57.265 58.200 -0.161 0.000 0.920 283 S CB -0.309 62.799 63.200 -0.153 0.000 0.773 283 S HN 0.808 nan 8.310 nan 0.000 0.529 284 R N -0.070 120.378 120.500 -0.087 0.000 2.817 284 R HA 0.482 4.822 4.340 -0.001 0.000 0.268 284 R C -1.125 175.167 176.300 -0.014 0.000 1.027 284 R CA -1.089 54.975 56.100 -0.060 0.000 0.928 284 R CB 0.665 30.926 30.300 -0.065 0.000 1.228 284 R HN -0.104 nan 8.270 nan 0.000 0.469 285 K N 1.002 121.362 120.400 -0.066 0.000 2.561 285 K HA 0.019 4.338 4.320 -0.001 0.000 0.280 285 K C -0.822 175.751 176.600 -0.045 0.000 0.975 285 K CA 0.796 57.005 56.287 -0.129 0.000 1.024 285 K CB 0.086 32.511 32.500 -0.126 0.000 0.883 285 K HN 0.489 nan 8.250 nan 0.000 0.496 286 F N -1.412 118.414 119.950 -0.206 0.000 2.662 286 F HA 0.394 4.921 4.527 -0.001 0.000 0.312 286 F C -0.863 174.764 175.800 -0.288 0.000 1.113 286 F CA -1.066 56.778 58.000 -0.260 0.000 0.951 286 F CB 1.361 40.142 39.000 -0.366 0.000 1.344 286 F HN 0.147 nan 8.300 nan 0.000 0.462 287 T N 2.034 116.497 114.554 -0.152 0.000 2.794 287 T HA 0.624 4.974 4.350 -0.001 0.000 0.280 287 T C -0.931 173.580 174.700 -0.314 0.000 0.987 287 T CA -0.579 61.318 62.100 -0.338 0.000 0.993 287 T CB 1.642 70.280 68.868 -0.383 0.000 0.939 287 T HN 0.560 nan 8.240 nan 0.000 0.449 288 V N 4.143 123.614 119.914 -0.739 0.000 2.384 288 V HA 0.448 4.568 4.120 -0.001 0.000 0.287 288 V C -0.220 175.387 176.094 -0.812 0.000 1.020 288 V CA -0.733 61.090 62.300 -0.795 0.000 0.850 288 V CB 1.603 32.601 31.823 -1.375 0.000 0.987 288 V HN 0.682 nan 8.190 nan 0.000 0.436 289 V N 4.268 123.657 119.914 -0.873 0.000 2.384 289 V HA 0.578 4.697 4.120 -0.001 0.000 0.287 289 V C 0.030 175.702 176.094 -0.702 0.000 1.020 289 V CA -0.169 61.649 62.300 -0.804 0.000 0.850 289 V CB 1.771 32.874 31.823 -1.200 0.000 0.987 289 V HN 0.931 nan 8.190 nan 0.000 0.436 290 S N 5.209 120.633 115.700 -0.459 0.000 2.526 290 S HA 0.740 5.209 4.470 -0.001 0.000 0.293 290 S C -0.545 173.654 174.600 -0.669 0.000 1.092 290 S CA -0.995 56.893 58.200 -0.520 0.000 0.980 290 S CB 1.997 64.877 63.200 -0.534 0.000 1.048 290 S HN 0.693 nan 8.310 nan 0.000 0.483 291 R N 0.968 121.058 120.500 -0.682 0.000 2.670 291 R HA 0.598 4.938 4.340 -0.001 0.000 0.289 291 R C -1.584 174.304 176.300 -0.687 0.000 0.965 291 R CA -0.556 55.182 56.100 -0.604 0.000 0.899 291 R CB 1.339 31.533 30.300 -0.178 0.000 1.173 291 R HN 0.558 nan 8.270 nan 0.000 0.456 292 F N 1.167 121.210 119.950 0.156 0.000 2.445 292 F HA 0.428 4.955 4.527 -0.000 0.000 0.348 292 F C 0.106 175.994 175.800 0.146 0.000 1.125 292 F CA -0.697 57.416 58.000 0.189 0.000 0.983 292 F CB 1.624 40.736 39.000 0.187 0.000 1.198 292 F HN 0.276 nan 8.300 nan 0.000 0.436 293 E N 0.989 121.353 120.200 0.272 0.000 2.369 293 E HA 0.218 4.567 4.350 -0.001 0.000 0.270 293 E C -1.071 175.645 176.600 0.194 0.000 0.909 293 E CA -1.327 55.186 56.400 0.188 0.000 0.775 293 E CB 2.494 32.260 29.700 0.110 0.000 1.270 293 E HN 0.680 nan 8.360 nan 0.000 0.445 294 E N 2.408 122.694 120.200 0.142 0.000 2.529 294 E HA -0.159 4.190 4.350 -0.001 0.000 0.259 294 E C -0.332 176.277 176.600 0.015 0.000 0.966 294 E CA 0.116 56.589 56.400 0.122 0.000 0.937 294 E CB 0.053 29.798 29.700 0.075 0.000 0.923 294 E HN 0.490 nan 8.360 nan 0.000 0.468 295 N N 2.291 120.933 118.700 -0.097 0.000 2.681 295 N HA -0.251 4.489 4.740 -0.001 0.000 0.250 295 N C -1.009 174.163 175.510 -0.564 0.000 1.133 295 N CA 1.789 54.376 53.050 -0.770 0.000 0.732 295 N CB -0.885 37.329 38.487 -0.455 0.000 1.107 295 N HN 0.718 nan 8.380 nan 0.000 0.559 296 K N 0.268 120.614 120.400 -0.090 0.000 2.610 296 K HA 0.243 4.563 4.320 -0.001 0.000 0.274 296 K C -1.604 175.114 176.600 0.197 0.000 1.049 296 K CA -0.538 55.769 56.287 0.032 0.000 0.945 296 K CB 0.554 33.042 32.500 -0.020 0.000 1.313 296 K HN -0.090 nan 8.250 nan 0.000 0.463 297 L N 2.973 124.359 121.223 0.272 0.000 2.307 297 L HA 0.553 4.892 4.340 -0.001 0.000 0.282 297 L C -0.152 176.865 176.870 0.246 0.000 1.051 297 L CA 0.143 55.143 54.840 0.267 0.000 0.804 297 L CB 1.609 43.772 42.059 0.173 0.000 1.197 297 L HN 0.751 nan 8.230 nan 0.000 0.431 298 S N 3.027 118.884 115.700 0.262 0.000 2.579 298 S HA 0.840 5.309 4.470 -0.001 0.000 0.272 298 S C -1.108 173.532 174.600 0.067 0.000 1.141 298 S CA -0.774 57.521 58.200 0.158 0.000 0.843 298 S CB 2.150 65.384 63.200 0.055 0.000 1.122 298 S HN 0.606 nan 8.310 nan 0.000 0.468 299 Q N 0.657 120.442 119.800 -0.026 0.000 2.353 299 Q HA 0.591 4.931 4.340 -0.001 0.000 0.275 299 Q C -2.175 173.679 176.000 -0.243 0.000 1.029 299 Q CA -0.844 54.804 55.803 -0.259 0.000 0.848 299 Q CB 1.861 30.349 28.738 -0.417 0.000 1.390 299 Q HN 0.935 nan 8.270 nan 0.000 0.401 300 Y N 0.126 120.142 120.300 -0.474 0.000 2.644 300 Y HA 0.807 5.357 4.550 0.000 0.000 0.338 300 Y C -1.843 173.663 175.900 -0.656 0.000 1.119 300 Y CA -1.226 56.570 58.100 -0.506 0.000 1.060 300 Y CB 1.174 39.451 38.460 -0.304 0.000 1.294 300 Y HN 0.431 nan 8.280 nan 0.000 0.472 301 F N 1.000 120.957 119.950 0.011 0.000 2.575 301 F HA 0.748 5.275 4.527 -0.001 0.000 0.330 301 F C -0.534 175.195 175.800 -0.117 0.000 1.056 301 F CA -1.221 56.683 58.000 -0.159 0.000 0.964 301 F CB 2.018 40.938 39.000 -0.133 0.000 1.258 301 F HN 0.285 nan 8.300 nan 0.000 0.484 302 I N 1.515 122.071 120.570 -0.024 0.000 2.418 302 I HA 0.408 4.578 4.170 -0.001 0.000 0.287 302 I C -1.028 175.047 176.117 -0.070 0.000 1.008 302 I CA -0.534 60.685 61.300 -0.135 0.000 1.104 302 I CB 1.887 39.717 38.000 -0.284 0.000 1.264 302 I HN 0.546 nan 8.210 nan 0.000 0.438 303 Q N 5.115 124.886 119.800 -0.049 0.000 2.323 303 Q HA 0.265 4.605 4.340 -0.001 0.000 0.271 303 Q C -0.991 174.992 176.000 -0.028 0.000 1.048 303 Q CA -0.501 55.277 55.803 -0.041 0.000 0.792 303 Q CB 1.654 30.345 28.738 -0.078 0.000 1.280 303 Q HN 0.674 nan 8.270 nan 0.000 0.441 304 D N 2.733 123.123 120.400 -0.017 0.000 2.837 304 D HA -0.212 4.428 4.640 -0.001 0.000 0.230 304 D C 0.512 176.827 176.300 0.025 0.000 1.152 304 D CA 1.465 55.464 54.000 -0.001 0.000 0.736 304 D CB -1.372 39.421 40.800 -0.011 0.000 1.084 304 D HN 1.108 nan 8.370 nan 0.000 0.429 305 G N -0.097 108.726 108.800 0.039 0.000 2.168 305 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.257 305 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.257 305 G C 0.197 175.171 174.900 0.123 0.000 0.997 305 G CA 0.670 45.829 45.100 0.099 0.000 0.708 305 G HN 0.544 nan 8.290 nan 0.000 0.520 306 R N -0.220 120.305 120.500 0.042 0.000 2.562 306 R HA 0.477 4.817 4.340 -0.001 0.000 0.298 306 R C 0.171 176.408 176.300 -0.105 0.000 0.961 306 R CA -0.924 55.189 56.100 0.022 0.000 0.881 306 R CB 1.540 31.853 30.300 0.020 0.000 1.159 306 R HN 0.102 nan 8.270 nan 0.000 0.450 307 K N 3.501 123.758 120.400 -0.237 0.000 2.379 307 K HA 0.182 4.502 4.320 -0.001 0.000 0.284 307 K C -0.618 175.906 176.600 -0.127 0.000 1.044 307 K CA 0.223 56.257 56.287 -0.422 0.000 0.974 307 K CB 0.457 32.533 32.500 -0.706 0.000 0.962 307 K HN 0.509 nan 8.250 nan 0.000 0.474 308 I N 5.096 125.661 120.570 -0.009 0.000 2.410 308 I HA 0.095 4.265 4.170 -0.001 0.000 0.286 308 I C 0.142 176.377 176.117 0.195 0.000 1.009 308 I CA -0.720 60.661 61.300 0.136 0.000 1.111 308 I CB 1.692 39.821 38.000 0.214 0.000 1.262 308 I HN 0.609 nan 8.210 nan 0.000 0.443 309 E N 6.957 127.227 120.200 0.117 0.000 2.343 309 E HA 0.501 4.850 4.350 -0.001 0.000 0.269 309 E C -0.765 175.857 176.600 0.038 0.000 1.047 309 E CA -0.658 55.769 56.400 0.044 0.000 0.874 309 E CB 1.617 31.301 29.700 -0.026 0.000 1.033 309 E HN 0.443 nan 8.360 nan 0.000 0.409 310 I N 3.242 123.762 120.570 -0.084 0.000 2.395 310 I HA 0.195 4.364 4.170 -0.001 0.000 0.289 310 I C -1.760 174.168 176.117 -0.315 0.000 1.023 310 I CA -2.339 58.774 61.300 -0.311 0.000 1.350 310 I CB 0.757 38.675 38.000 -0.138 0.000 1.409 310 I HN 0.442 nan 8.210 nan 0.000 0.507 311 P HA 0.208 nan 4.420 nan 0.000 0.271 311 P C -2.636 174.641 177.300 -0.038 0.000 1.218 311 P CA -1.346 61.631 63.100 -0.204 0.000 0.780 311 P CB 0.151 31.714 31.700 -0.229 0.000 0.901 312 P HA 0.279 nan 4.420 nan 0.000 0.276 312 P C -2.477 174.888 177.300 0.109 0.000 1.252 312 P CA -2.034 61.115 63.100 0.080 0.000 0.802 312 P CB -0.945 30.764 31.700 0.016 0.000 1.035 313 P HA 0.051 nan 4.420 nan 0.000 0.272 313 P C 0.793 178.055 177.300 -0.063 0.000 1.230 313 P CA 0.216 63.347 63.100 0.051 0.000 0.788 313 P CB 0.056 31.833 31.700 0.129 0.000 0.949 314 T N -4.041 110.357 114.554 -0.260 0.000 3.014 314 T HA 0.084 4.434 4.350 -0.001 0.000 0.250 314 T C 0.277 174.822 174.700 -0.258 0.000 1.060 314 T CA -0.265 61.649 62.100 -0.310 0.000 1.040 314 T CB -0.633 67.960 68.868 -0.458 0.000 0.971 314 T HN 0.288 nan 8.240 nan 0.000 0.497 315 W N 3.222 124.515 121.300 -0.011 0.000 2.397 315 W HA 0.448 5.108 4.660 0.000 0.000 0.327 315 W C 0.691 177.194 176.519 -0.027 0.000 1.421 315 W CA -0.924 56.417 57.345 -0.007 0.000 1.288 315 W CB 0.152 29.608 29.460 -0.005 0.000 1.312 315 W HN 0.094 nan 8.180 nan 0.000 0.559 316 E N 1.930 122.257 120.200 0.212 0.000 2.414 316 E HA 0.276 4.626 4.350 -0.001 0.000 0.263 316 E C 1.207 177.864 176.600 0.096 0.000 1.000 316 E CA 1.682 58.151 56.400 0.116 0.000 0.914 316 E CB 0.623 30.376 29.700 0.089 0.000 0.948 316 E HN 0.636 nan 8.360 nan 0.000 0.444 317 G N 3.354 112.184 108.800 0.051 0.000 2.254 317 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.225 317 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.225 317 G C 0.352 175.253 174.900 0.002 0.000 1.003 317 G CA 0.202 45.315 45.100 0.020 0.000 0.622 317 G HN 0.482 nan 8.290 nan 0.000 0.507 318 M N 2.000 121.608 119.600 0.013 0.000 2.368 318 M HA 0.418 4.898 4.480 -0.001 0.000 0.311 318 M C -1.761 174.545 176.300 0.009 0.000 1.168 318 M CA -1.654 53.640 55.300 -0.011 0.000 1.044 318 M CB 0.713 33.308 32.600 -0.007 0.000 1.506 318 M HN 0.025 nan 8.290 nan 0.000 0.475 319 P HA 0.016 nan 4.420 nan 0.000 0.272 319 P C -0.910 176.404 177.300 0.022 0.000 1.223 319 P CA -0.011 63.097 63.100 0.013 0.000 0.784 319 P CB 0.237 31.945 31.700 0.012 0.000 0.923 320 N N 0.094 118.799 118.700 0.009 0.000 2.484 320 N HA 0.056 4.795 4.740 -0.001 0.000 0.245 320 N C -0.581 174.928 175.510 -0.002 0.000 1.184 320 N CA -0.108 52.945 53.050 0.005 0.000 0.884 320 N CB 0.028 38.512 38.487 -0.004 0.000 1.182 320 N HN 0.258 nan 8.380 nan 0.000 0.493 321 S N -0.946 114.757 115.700 0.006 0.000 2.541 321 S HA 0.168 4.638 4.470 -0.001 0.000 0.271 321 S C 0.687 175.266 174.600 -0.035 0.000 1.133 321 S CA -0.672 57.513 58.200 -0.025 0.000 0.876 321 S CB 1.501 64.680 63.200 -0.034 0.000 1.105 321 S HN 0.269 nan 8.310 nan 0.000 0.470 322 S N 2.057 117.658 115.700 -0.165 0.000 2.603 322 S HA 0.203 4.673 4.470 -0.001 0.000 0.220 322 S C 0.168 174.433 174.600 -0.557 0.000 0.967 322 S CA -0.158 57.698 58.200 -0.574 0.000 0.920 322 S CB -0.492 62.274 63.200 -0.723 0.000 0.773 322 S HN 0.753 nan 8.310 nan 0.000 0.529 323 E N 1.090 121.164 120.200 -0.211 0.000 2.373 323 E HA 0.302 4.652 4.350 -0.001 0.000 0.267 323 E C -0.653 175.936 176.600 -0.017 0.000 1.032 323 E CA -0.224 56.120 56.400 -0.093 0.000 0.889 323 E CB 0.736 30.413 29.700 -0.038 0.000 0.984 323 E HN 0.413 nan 8.360 nan 0.000 0.425 324 I N 3.538 124.139 120.570 0.052 0.000 2.308 324 I HA 0.077 4.247 4.170 -0.001 0.000 0.293 324 I C 0.258 176.527 176.117 0.252 0.000 1.078 324 I CA 0.009 61.384 61.300 0.126 0.000 1.292 324 I CB -0.094 37.938 38.000 0.052 0.000 1.423 324 I HN 0.505 nan 8.210 nan 0.000 0.493 325 T N 2.487 117.157 114.554 0.193 0.000 2.907 325 T HA 0.434 4.784 4.350 -0.001 0.000 0.290 325 T C -2.216 172.552 174.700 0.114 0.000 1.066 325 T CA -2.061 60.021 62.100 -0.030 0.000 1.012 325 T CB 2.010 70.820 68.868 -0.096 0.000 1.184 325 T HN 0.058 nan 8.240 nan 0.000 0.522 326 P HA -0.138 nan 4.420 nan 0.000 0.216 326 P C 1.175 178.547 177.300 0.121 0.000 1.157 326 P CA 1.370 64.577 63.100 0.178 0.000 0.880 326 P CB 0.049 31.751 31.700 0.003 0.000 0.791 327 E N -0.751 119.469 120.200 0.033 0.000 2.058 327 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 327 E C 2.029 178.641 176.600 0.021 0.000 0.997 327 E CA 0.850 57.264 56.400 0.024 0.000 0.801 327 E CB -1.035 28.663 29.700 -0.003 0.000 0.746 327 E HN 0.142 nan 8.360 nan 0.000 0.450 328 L N 0.333 121.567 121.223 0.019 0.000 2.017 328 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 328 L C 1.829 178.661 176.870 -0.064 0.000 1.073 328 L CA 1.647 56.480 54.840 -0.012 0.000 0.745 328 L CB -0.312 41.764 42.059 0.029 0.000 0.894 328 L HN 0.362 nan 8.230 nan 0.000 0.432 329 c N -0.612 117.977 118.600 -0.018 0.000 2.481 329 c HA -0.014 4.555 4.570 -0.001 0.000 0.275 329 c C 2.896 177.095 174.090 0.182 0.000 1.419 329 c CA 0.729 57.014 56.329 -0.073 0.000 1.773 329 c CB -0.813 41.459 42.510 -0.397 0.000 1.862 329 c HN 0.664 nan 8.230 nan 0.000 0.530 330 S N 1.303 117.092 115.700 0.148 0.000 2.388 330 S HA -0.128 4.342 4.470 -0.001 0.000 0.223 330 S C 1.819 176.492 174.600 0.122 0.000 1.034 330 S CA 1.612 59.919 58.200 0.179 0.000 0.963 330 S CB -1.075 62.200 63.200 0.125 0.000 0.827 330 S HN 0.757 nan 8.310 nan 0.000 0.481 331 T N 0.694 115.259 114.554 0.019 0.000 2.904 331 T HA 0.097 4.447 4.350 -0.001 0.000 0.267 331 T C 1.857 176.472 174.700 -0.143 0.000 1.059 331 T CA 0.758 62.833 62.100 -0.041 0.000 1.137 331 T CB -0.607 68.229 68.868 -0.054 0.000 0.879 331 T HN 0.183 nan 8.240 nan 0.000 0.467 332 M N 0.268 119.697 119.600 -0.285 0.000 2.073 332 M HA -0.035 4.445 4.480 -0.001 0.000 0.258 332 M C 2.121 178.065 176.300 -0.593 0.000 1.070 332 M CA 2.049 56.967 55.300 -0.635 0.000 1.103 332 M CB -0.631 31.437 32.600 -0.887 0.000 1.321 332 M HN 0.282 nan 8.290 nan 0.000 0.405 333 F N 0.398 120.250 119.950 -0.165 0.000 2.102 333 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 333 F C 2.288 178.054 175.800 -0.056 0.000 1.105 333 F CA 1.193 59.153 58.000 -0.067 0.000 1.239 333 F CB -0.738 38.244 39.000 -0.031 0.000 0.991 333 F HN 0.195 nan 8.300 nan 0.000 0.474 334 D N 0.301 120.761 120.400 0.100 0.000 2.116 334 D HA -0.152 4.487 4.640 -0.001 0.000 0.193 334 D C 2.466 178.760 176.300 -0.010 0.000 0.998 334 D CA 1.433 55.457 54.000 0.040 0.000 0.836 334 D CB -0.408 40.405 40.800 0.021 0.000 0.951 334 D HN 0.081 nan 8.370 nan 0.000 0.449 335 V N 0.612 120.472 119.914 -0.091 0.000 2.379 335 V HA -0.177 3.942 4.120 -0.001 0.000 0.245 335 V C 2.081 178.144 176.094 -0.052 0.000 1.044 335 V CA 0.975 63.199 62.300 -0.128 0.000 1.036 335 V CB -0.423 31.244 31.823 -0.261 0.000 0.664 335 V HN 0.093 nan 8.190 nan 0.000 0.453 336 F N 0.601 120.386 119.950 -0.275 0.000 2.748 336 F HA 0.142 4.668 4.527 -0.001 0.000 0.299 336 F C 1.264 176.960 175.800 -0.174 0.000 1.154 336 F CA -0.106 57.709 58.000 -0.309 0.000 1.446 336 F CB -1.756 37.063 39.000 -0.302 0.000 1.112 336 F HN 0.361 nan 8.300 nan 0.000 0.584 337 N N 0.816 119.566 118.700 0.082 0.000 2.756 337 N HA -0.205 4.535 4.740 -0.001 0.000 0.248 337 N C -1.261 174.292 175.510 0.072 0.000 1.062 337 N CA 0.577 53.655 53.050 0.047 0.000 0.696 337 N CB -0.888 37.599 38.487 0.000 0.000 0.946 337 N HN 0.125 nan 8.380 nan 0.000 0.548 338 D N -0.282 120.205 120.400 0.145 0.000 2.527 338 D HA 0.295 4.934 4.640 -0.001 0.000 0.233 338 D C -0.084 176.319 176.300 0.172 0.000 1.063 338 D CA -0.631 53.473 54.000 0.174 0.000 0.880 338 D CB 1.227 42.177 40.800 0.251 0.000 1.457 338 D HN 0.131 nan 8.370 nan 0.000 0.475 339 R N 1.224 121.754 120.500 0.050 0.000 2.484 339 R HA 0.057 4.396 4.340 -0.001 0.000 0.293 339 R C -0.069 176.119 176.300 -0.187 0.000 1.023 339 R CA 0.068 56.088 56.100 -0.133 0.000 1.037 339 R CB 0.049 30.105 30.300 -0.406 0.000 0.951 339 R HN 0.370 nan 8.270 nan 0.000 0.418 340 N N 2.945 121.438 118.700 -0.344 0.000 2.819 340 N HA -0.039 4.701 4.740 -0.001 0.000 0.284 340 N C 0.805 176.023 175.510 -0.486 0.000 1.196 340 N CA -0.390 52.204 53.050 -0.759 0.000 1.114 340 N CB 0.324 38.437 38.487 -0.624 0.000 1.437 340 N HN 0.410 nan 8.380 nan 0.000 0.518 341 R N 1.774 122.079 120.500 -0.326 0.000 2.115 341 R HA -0.104 4.236 4.340 -0.001 0.000 0.230 341 R C 1.285 177.530 176.300 -0.092 0.000 1.111 341 R CA 1.254 57.283 56.100 -0.118 0.000 0.976 341 R CB -0.721 29.663 30.300 0.140 0.000 0.870 341 R HN 0.564 nan 8.270 nan 0.000 0.445 342 F N 1.198 120.974 119.950 -0.290 0.000 2.065 342 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 342 F C 2.241 177.939 175.800 -0.169 0.000 1.112 342 F CA 2.384 60.271 58.000 -0.188 0.000 1.212 342 F CB -0.312 38.604 39.000 -0.139 0.000 0.975 342 F HN 0.229 nan 8.300 nan 0.000 0.476 343 E N -0.057 120.102 120.200 -0.069 0.000 2.072 343 E HA -0.236 4.114 4.350 -0.001 0.000 0.191 343 E C 2.082 178.608 176.600 -0.124 0.000 0.985 343 E CA 1.534 57.890 56.400 -0.074 0.000 0.801 343 E CB -0.199 29.461 29.700 -0.067 0.000 0.750 343 E HN 0.578 nan 8.360 nan 0.000 0.452 344 E N -0.038 120.078 120.200 -0.140 0.000 2.085 344 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 344 E C 2.080 178.618 176.600 -0.104 0.000 0.994 344 E CA 1.651 57.985 56.400 -0.110 0.000 0.801 344 E CB -0.036 29.601 29.700 -0.105 0.000 0.743 344 E HN 0.354 nan 8.360 nan 0.000 0.453 345 V N -3.178 116.657 119.914 -0.131 0.000 3.573 345 V HA 0.351 4.471 4.120 -0.001 0.000 0.270 345 V C 1.136 177.132 176.094 -0.163 0.000 1.221 345 V CA 0.802 63.025 62.300 -0.128 0.000 1.163 345 V CB 0.114 31.867 31.823 -0.117 0.000 0.847 345 V HN 0.318 nan 8.190 nan 0.000 0.468 346 G N -2.106 106.584 108.800 -0.183 0.000 2.370 346 G HA2 0.322 4.281 3.960 -0.001 0.000 0.174 346 G HA3 0.322 4.281 3.960 -0.001 0.000 0.174 346 G C 1.027 175.824 174.900 -0.171 0.000 1.002 346 G CA 0.168 45.178 45.100 -0.150 0.000 0.730 346 G HN 1.885 nan 8.290 nan 0.000 0.497 347 G N -0.357 108.257 108.800 -0.310 0.000 2.575 347 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.267 347 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.267 347 G C 0.713 175.455 174.900 -0.264 0.000 1.264 347 G CA 0.436 45.394 45.100 -0.236 0.000 0.935 347 G HN 1.026 nan 8.290 nan 0.000 0.568 348 F N 0.726 120.773 119.950 0.162 0.000 2.234 348 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 348 F C 2.694 178.538 175.800 0.073 0.000 1.087 348 F CA 2.101 60.229 58.000 0.214 0.000 1.340 348 F CB 0.066 39.221 39.000 0.258 0.000 1.031 348 F HN 0.574 nan 8.300 nan 0.000 0.500 349 E N 0.364 120.715 120.200 0.252 0.000 2.118 349 E HA -0.267 4.083 4.350 -0.001 0.000 0.195 349 E C 2.001 178.637 176.600 0.059 0.000 0.992 349 E CA 1.266 57.756 56.400 0.150 0.000 0.804 349 E CB -0.322 29.430 29.700 0.087 0.000 0.741 349 E HN 0.261 nan 8.360 nan 0.000 0.458 350 Q N -0.326 119.448 119.800 -0.043 0.000 2.124 350 Q HA -0.055 4.285 4.340 -0.001 0.000 0.202 350 Q C 2.027 177.971 176.000 -0.095 0.000 0.977 350 Q CA 1.007 56.754 55.803 -0.094 0.000 0.850 350 Q CB -0.510 28.116 28.738 -0.188 0.000 0.901 350 Q HN 0.391 nan 8.270 nan 0.000 0.429 351 L N 0.250 121.380 121.223 -0.154 0.000 2.056 351 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 351 L C 1.352 178.240 176.870 0.029 0.000 1.078 351 L CA 1.921 56.678 54.840 -0.139 0.000 0.749 351 L CB -0.934 40.899 42.059 -0.376 0.000 0.901 351 L HN 0.267 nan 8.230 nan 0.000 0.433 352 N N -0.084 118.703 118.700 0.145 0.000 2.036 352 N HA -0.256 4.483 4.740 -0.001 0.000 0.195 352 N C 1.489 177.063 175.510 0.107 0.000 1.037 352 N CA 1.855 55.022 53.050 0.195 0.000 0.855 352 N CB -0.359 38.260 38.487 0.220 0.000 1.033 352 N HN 0.570 nan 8.380 nan 0.000 0.423 353 N N 0.698 119.438 118.700 0.067 0.000 2.094 353 N HA -0.190 4.549 4.740 -0.001 0.000 0.191 353 N C 1.818 177.347 175.510 0.031 0.000 1.023 353 N CA 1.079 54.152 53.050 0.039 0.000 0.857 353 N CB -0.162 38.335 38.487 0.016 0.000 1.013 353 N HN 0.258 nan 8.380 nan 0.000 0.426 354 A N 1.421 124.253 122.820 0.021 0.000 1.930 354 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 354 A C 2.068 179.666 177.584 0.023 0.000 1.175 354 A CA 0.881 52.929 52.037 0.019 0.000 0.627 354 A CB -0.632 18.374 19.000 0.011 0.000 0.815 354 A HN 0.198 nan 8.150 nan 0.000 0.443 355 L N -1.213 120.037 121.223 0.045 0.000 2.450 355 L HA -0.101 4.238 4.340 -0.001 0.000 0.224 355 L C 2.254 179.143 176.870 0.031 0.000 1.149 355 L CA 0.864 55.729 54.840 0.042 0.000 0.816 355 L CB -0.376 41.758 42.059 0.125 0.000 0.932 355 L HN 0.380 nan 8.230 nan 0.000 0.449 356 R N -0.928 119.595 120.500 0.039 0.000 2.362 356 R HA 0.174 4.513 4.340 -0.001 0.000 0.227 356 R C -0.103 176.209 176.300 0.020 0.000 0.905 356 R CA -0.164 55.959 56.100 0.037 0.000 1.067 356 R CB 0.719 31.047 30.300 0.047 0.000 1.078 356 R HN 0.056 nan 8.270 nan 0.000 0.516 357 V N 2.959 122.879 119.914 0.009 0.000 2.439 357 V HA 0.240 4.360 4.120 -0.001 0.000 0.282 357 V C -2.183 173.904 176.094 -0.013 0.000 1.039 357 V CA -2.434 59.869 62.300 0.006 0.000 0.913 357 V CB 1.393 33.226 31.823 0.016 0.000 0.983 357 V HN -0.036 nan 8.190 nan 0.000 0.460 358 P HA 0.174 nan 4.420 nan 0.000 0.265 358 P C -0.534 176.751 177.300 -0.026 0.000 1.193 358 P CA 0.385 63.467 63.100 -0.030 0.000 0.765 358 P CB 0.317 32.002 31.700 -0.025 0.000 0.823 359 M N 1.689 121.263 119.600 -0.042 0.000 2.602 359 M HA 0.401 4.881 4.480 -0.001 0.000 0.312 359 M C -0.594 175.787 176.300 0.135 0.000 1.181 359 M CA -1.128 54.184 55.300 0.018 0.000 0.910 359 M CB 2.211 34.779 32.600 -0.053 0.000 1.723 359 M HN -0.054 nan 8.290 nan 0.000 0.459 360 V N 2.431 122.435 119.914 0.149 0.000 2.539 360 V HA 0.433 4.553 4.120 -0.001 0.000 0.292 360 V C -0.510 175.724 176.094 0.233 0.000 1.045 360 V CA -0.836 61.538 62.300 0.123 0.000 0.945 360 V CB 1.901 33.613 31.823 -0.185 0.000 0.993 360 V HN 0.719 nan 8.190 nan 0.000 0.464 361 L N 5.520 126.847 121.223 0.175 0.000 2.282 361 L HA 0.663 5.003 4.340 -0.001 0.000 0.288 361 L C -0.557 176.152 176.870 -0.269 0.000 1.033 361 L CA 0.207 54.960 54.840 -0.145 0.000 0.807 361 L CB 1.512 43.435 42.059 -0.225 0.000 1.209 361 L HN 0.444 nan 8.230 nan 0.000 0.423 362 V N 6.448 126.058 119.914 -0.507 0.000 2.417 362 V HA 0.491 4.610 4.120 -0.001 0.000 0.291 362 V C 0.095 175.763 176.094 -0.711 0.000 1.024 362 V CA -0.404 61.556 62.300 -0.566 0.000 0.861 362 V CB 1.477 32.759 31.823 -0.901 0.000 0.985 362 V HN 0.816 nan 8.190 nan 0.000 0.436 363 M N 4.466 123.715 119.600 -0.585 0.000 2.364 363 M HA 0.702 5.182 4.480 -0.001 0.000 0.334 363 M C -0.288 175.873 176.300 -0.233 0.000 1.107 363 M CA -0.063 54.830 55.300 -0.677 0.000 0.988 363 M CB 2.193 34.269 32.600 -0.872 0.000 1.673 363 M HN 0.857 nan 8.290 nan 0.000 0.441 364 S N 3.424 119.161 115.700 0.063 0.000 2.588 364 S HA 0.817 5.287 4.470 -0.001 0.000 0.269 364 S C -1.355 173.597 174.600 0.587 0.000 1.157 364 S CA -0.937 57.446 58.200 0.304 0.000 0.824 364 S CB 1.827 65.181 63.200 0.257 0.000 1.126 364 S HN 0.833 nan 8.310 nan 0.000 0.464 365 I N 2.167 123.081 120.570 0.572 0.000 2.644 365 I HA 0.699 4.868 4.170 -0.001 0.000 0.291 365 I C -2.105 174.428 176.117 0.693 0.000 1.180 365 I CA -0.383 61.256 61.300 0.565 0.000 1.040 365 I CB 1.722 39.970 38.000 0.413 0.000 1.255 365 I HN 0.995 nan 8.210 nan 0.000 0.422 366 W N 6.236 127.762 121.300 0.377 0.000 3.275 366 W HA 0.423 5.082 4.660 -0.001 0.000 0.306 366 W C -2.193 174.563 176.519 0.394 0.000 1.259 366 W CA -0.910 56.694 57.345 0.431 0.000 1.194 366 W CB 0.359 30.051 29.460 0.387 0.000 1.375 366 W HN 0.528 nan 8.180 nan 0.000 0.564 367 D N 0.248 121.034 120.400 0.644 0.000 2.384 367 D HA 0.432 5.072 4.640 -0.001 0.000 0.250 367 D C -1.217 175.377 176.300 0.490 0.000 1.029 367 D CA -0.405 53.807 54.000 0.354 0.000 0.990 367 D CB 1.880 42.936 40.800 0.426 0.000 1.175 367 D HN 0.186 nan 8.370 nan 0.000 0.532 368 D N -1.470 119.103 120.400 0.288 0.000 2.454 368 D HA 0.206 4.845 4.640 -0.001 0.000 0.247 368 D C -0.120 176.366 176.300 0.311 0.000 1.129 368 D CA -0.446 53.817 54.000 0.439 0.000 0.877 368 D CB 0.476 41.483 40.800 0.345 0.000 1.082 368 D HN 0.394 nan 8.370 nan 0.000 0.537 369 H N 2.019 121.301 119.070 0.354 0.000 2.495 369 H HA 0.006 4.561 4.556 -0.001 0.000 0.287 369 H C 0.734 176.158 175.328 0.160 0.000 1.033 369 H CA 1.292 57.474 56.048 0.223 0.000 1.307 369 H CB 0.264 30.141 29.762 0.191 0.000 1.401 369 H HN 0.478 nan 8.280 nan 0.000 0.555 370 Y N -1.041 119.402 120.300 0.239 0.000 2.314 370 Y HA 0.127 4.676 4.550 -0.001 0.000 0.294 370 Y C 1.938 177.933 175.900 0.158 0.000 1.119 370 Y CA 1.122 59.312 58.100 0.150 0.000 1.179 370 Y CB 0.551 39.049 38.460 0.064 0.000 1.025 370 Y HN 0.188 nan 8.280 nan 0.000 0.541 371 A N -1.393 121.628 122.820 0.334 0.000 2.674 371 A HA 0.232 4.552 4.320 -0.001 0.000 0.274 371 A C 0.474 178.151 177.584 0.155 0.000 1.065 371 A CA 0.156 52.361 52.037 0.280 0.000 0.978 371 A CB -0.506 18.696 19.000 0.336 0.000 1.242 371 A HN 0.480 nan 8.150 nan 0.000 0.583 372 N N -1.505 117.261 118.700 0.110 0.000 2.753 372 N HA -0.276 4.464 4.740 -0.001 0.000 0.251 372 N C 0.434 175.857 175.510 -0.144 0.000 1.097 372 N CA 0.613 53.659 53.050 -0.007 0.000 0.786 372 N CB -0.830 37.647 38.487 -0.017 0.000 1.137 372 N HN 0.659 nan 8.380 nan 0.000 0.566 373 M N -1.152 118.341 119.600 -0.179 0.000 2.872 373 M HA -0.208 4.272 4.480 -0.001 0.000 0.200 373 M C 0.520 176.313 176.300 -0.846 0.000 0.582 373 M CA 0.653 55.554 55.300 -0.664 0.000 0.706 373 M CB -1.206 31.025 32.600 -0.615 0.000 2.560 373 M HN 0.391 nan 8.290 nan 0.000 0.476 374 L N -0.685 120.245 121.223 -0.489 0.000 2.217 374 L HA -0.119 4.221 4.340 -0.001 0.000 0.211 374 L C 2.189 178.810 176.870 -0.415 0.000 1.107 374 L CA 1.660 56.306 54.840 -0.322 0.000 0.783 374 L CB -0.708 41.346 42.059 -0.009 0.000 0.919 374 L HN 0.836 nan 8.230 nan 0.000 0.442 375 W N -0.166 120.727 121.300 -0.678 0.000 2.468 375 W HA -0.167 4.493 4.660 -0.001 0.000 0.262 375 W C 1.729 178.097 176.519 -0.251 0.000 1.241 375 W CA 0.306 57.273 57.345 -0.630 0.000 1.232 375 W CB -0.481 28.500 29.460 -0.798 0.000 1.124 375 W HN 0.200 nan 8.180 nan 0.000 0.597 376 L N 2.365 122.971 121.223 -1.028 0.000 2.269 376 L HA 0.107 4.447 4.340 -0.001 0.000 0.200 376 L C 1.242 177.814 176.870 -0.496 0.000 1.069 376 L CA 2.511 56.803 54.840 -0.912 0.000 0.804 376 L CB -0.640 40.530 42.059 -1.481 0.000 0.987 376 L HN -0.054 nan 8.230 nan 0.000 0.468 377 D N -2.239 117.871 120.400 -0.483 0.000 2.539 377 D HA 0.255 4.895 4.640 -0.001 0.000 0.232 377 D C 0.560 176.669 176.300 -0.319 0.000 1.256 377 D CA 0.421 54.201 54.000 -0.366 0.000 0.810 377 D CB 0.266 40.857 40.800 -0.349 0.000 1.090 377 D HN 0.209 nan 8.370 nan 0.000 0.519 378 S N -1.042 114.506 115.700 -0.254 0.000 3.629 378 S HA 0.606 5.076 4.470 -0.001 0.000 0.319 378 S C -1.512 173.059 174.600 -0.049 0.000 1.149 378 S CA -0.791 57.313 58.200 -0.160 0.000 1.099 378 S CB 0.183 63.294 63.200 -0.148 0.000 1.433 378 S HN 0.047 nan 8.310 nan 0.000 0.736 379 I N 1.632 122.209 120.570 0.013 0.000 2.392 379 I HA 0.592 4.761 4.170 -0.001 0.000 0.295 379 I C -1.137 175.078 176.117 0.163 0.000 0.985 379 I CA -0.370 60.973 61.300 0.071 0.000 1.221 379 I CB 1.612 39.642 38.000 0.049 0.000 1.366 379 I HN 0.634 nan 8.210 nan 0.000 0.467 380 Y N 7.813 128.108 120.300 -0.007 0.000 2.521 380 Y HA 0.460 5.010 4.550 -0.001 0.000 0.328 380 Y C -2.987 172.923 175.900 0.017 0.000 1.151 380 Y CA -1.612 56.502 58.100 0.024 0.000 1.054 380 Y CB 1.935 40.434 38.460 0.064 0.000 1.338 380 Y HN 0.324 nan 8.280 nan 0.000 0.453 381 P HA 0.361 nan 4.420 nan 0.000 0.297 381 P C -2.704 174.349 177.300 -0.412 0.000 1.307 381 P CA -1.561 60.850 63.100 -1.148 0.000 0.773 381 P CB 0.448 31.642 31.700 -0.844 0.000 1.265 382 P HA 0.153 nan 4.420 nan 0.000 0.220 382 P C -0.270 176.978 177.300 -0.087 0.000 1.806 382 P CA 0.439 63.484 63.100 -0.091 0.000 0.976 382 P CB 0.022 31.712 31.700 -0.016 0.000 1.952 383 E N -0.045 120.092 120.200 -0.105 0.000 2.633 383 E HA 0.174 4.523 4.350 -0.001 0.000 0.214 383 E C -0.110 176.456 176.600 -0.057 0.000 0.898 383 E CA 0.122 56.478 56.400 -0.073 0.000 1.422 383 E CB 0.952 30.602 29.700 -0.083 0.000 1.398 383 E HN 0.210 nan 8.360 nan 0.000 0.752 384 K N 0.612 120.974 120.400 -0.063 0.000 3.063 384 K HA 0.032 4.351 4.320 -0.001 0.000 0.367 384 K C -1.861 174.708 176.600 -0.051 0.000 1.279 384 K CA -0.053 56.207 56.287 -0.045 0.000 1.008 384 K CB 0.631 33.109 32.500 -0.038 0.000 1.270 384 K HN -0.041 nan 8.250 nan 0.000 0.428 385 E N 1.963 122.144 120.200 -0.031 0.000 2.277 385 E HA 0.614 4.964 4.350 -0.001 0.000 0.266 385 E C 0.371 176.968 176.600 -0.005 0.000 0.901 385 E CA 0.043 56.433 56.400 -0.018 0.000 0.782 385 E CB 1.670 31.369 29.700 -0.002 0.000 1.228 385 E HN 0.851 nan 8.360 nan 0.000 0.424 386 G N 2.453 111.257 108.800 0.008 0.000 2.234 386 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.235 386 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.235 386 G C 0.143 175.055 174.900 0.020 0.000 0.997 386 G CA 0.374 45.489 45.100 0.026 0.000 0.623 386 G HN 0.498 nan 8.290 nan 0.000 0.514 387 Q N 1.043 120.828 119.800 -0.026 0.000 2.256 387 Q HA 0.529 4.869 4.340 -0.001 0.000 0.232 387 Q C -2.382 173.517 176.000 -0.167 0.000 0.965 387 Q CA -1.837 53.927 55.803 -0.064 0.000 0.908 387 Q CB 0.845 29.540 28.738 -0.072 0.000 1.209 387 Q HN 0.155 nan 8.270 nan 0.000 0.489 388 P HA -0.036 nan 4.420 nan 0.000 0.262 388 P C 0.343 177.137 177.300 -0.844 0.000 1.182 388 P CA 1.209 63.837 63.100 -0.788 0.000 0.761 388 P CB 0.384 31.604 31.700 -0.801 0.000 0.795 389 G N 2.514 110.578 108.800 -1.227 0.000 2.241 389 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.244 389 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.244 389 G C 1.162 175.680 174.900 -0.636 0.000 0.998 389 G CA 0.437 44.533 45.100 -1.673 0.000 0.621 389 G HN 0.677 nan 8.290 nan 0.000 0.519 390 A N 0.368 122.985 122.820 -0.339 0.000 1.929 390 A HA 0.654 4.973 4.320 -0.001 0.000 0.216 390 A C 1.755 179.329 177.584 -0.016 0.000 1.176 390 A CA 2.140 54.102 52.037 -0.124 0.000 0.628 390 A CB -0.382 18.568 19.000 -0.083 0.000 0.816 390 A HN 2.086 nan 8.150 nan 0.000 0.444 391 A N -0.660 122.177 122.820 0.030 0.000 2.328 391 A HA 0.634 4.953 4.320 -0.001 0.000 0.284 391 A C 0.588 178.288 177.584 0.193 0.000 1.160 391 A CA -0.487 51.635 52.037 0.141 0.000 0.818 391 A CB 0.273 19.420 19.000 0.244 0.000 1.087 391 A HN 0.381 nan 8.150 nan 0.000 0.504 392 R N 1.033 121.589 120.500 0.092 0.000 2.549 392 R HA 0.421 4.761 4.340 -0.001 0.000 0.344 392 R C 0.490 176.593 176.300 -0.329 0.000 0.979 392 R CA 0.607 56.723 56.100 0.027 0.000 1.140 392 R CB 1.304 31.580 30.300 -0.041 0.000 1.377 392 R HN 1.057 nan 8.270 nan 0.000 0.541 393 G N -0.867 107.508 108.800 -0.707 0.000 2.328 393 G HA2 0.044 4.004 3.960 -0.001 0.000 0.295 393 G HA3 0.044 4.004 3.960 -0.001 0.000 0.295 393 G C -1.525 172.951 174.900 -0.707 0.000 1.413 393 G CA -0.593 43.810 45.100 -1.162 0.000 0.817 393 G HN -0.037 nan 8.290 nan 0.000 0.546 394 D N -0.004 120.140 120.400 -0.426 0.000 2.615 394 D HA 0.239 4.879 4.640 -0.001 0.000 0.236 394 D C 0.411 176.640 176.300 -0.118 0.000 1.233 394 D CA 0.014 53.941 54.000 -0.121 0.000 0.829 394 D CB 0.082 40.913 40.800 0.051 0.000 1.024 394 D HN 0.353 nan 8.370 nan 0.000 0.490 395 c N 1.556 120.030 118.600 -0.210 0.000 2.644 395 c HA 0.183 4.753 4.570 -0.001 0.000 0.417 395 c C -1.868 172.122 174.090 -0.168 0.000 1.304 395 c CA -1.115 55.054 56.329 -0.267 0.000 2.035 395 c CB 0.367 42.657 42.510 -0.368 0.000 2.673 395 c HN 0.273 nan 8.230 nan 0.000 0.602 396 P HA 0.018 nan 4.420 nan 0.000 0.264 396 P C 0.935 178.189 177.300 -0.076 0.000 1.183 396 P CA 0.648 63.697 63.100 -0.086 0.000 0.763 396 P CB 0.390 32.042 31.700 -0.079 0.000 0.807 397 T N -2.045 112.484 114.554 -0.042 0.000 3.155 397 T HA -0.119 4.231 4.350 -0.001 0.000 0.264 397 T C 0.713 175.400 174.700 -0.022 0.000 1.160 397 T CA 0.939 63.024 62.100 -0.025 0.000 1.075 397 T CB -0.455 68.412 68.868 -0.002 0.000 0.921 397 T HN 0.225 nan 8.240 nan 0.000 0.533 398 D N 1.826 122.207 120.400 -0.032 0.000 2.892 398 D HA 0.243 4.883 4.640 -0.001 0.000 0.291 398 D C -0.016 176.257 176.300 -0.045 0.000 1.341 398 D CA -0.368 53.616 54.000 -0.027 0.000 0.844 398 D CB 0.252 41.042 40.800 -0.016 0.000 1.093 398 D HN 0.521 nan 8.370 nan 0.000 0.480 399 S N -1.826 113.830 115.700 -0.073 0.000 2.632 399 S HA 0.550 5.019 4.470 -0.001 0.000 0.267 399 S C 1.396 175.942 174.600 -0.089 0.000 1.276 399 S CA 0.071 58.214 58.200 -0.095 0.000 0.998 399 S CB 1.603 64.704 63.200 -0.164 0.000 0.953 399 S HN 0.370 nan 8.310 nan 0.000 0.547 400 G N -0.606 108.146 108.800 -0.080 0.000 2.141 400 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.242 400 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.242 400 G C -0.042 174.828 174.900 -0.050 0.000 0.982 400 G CA -0.137 44.913 45.100 -0.083 0.000 0.662 400 G HN 1.116 nan 8.290 nan 0.000 0.527 401 V N 1.236 121.129 119.914 -0.034 0.000 2.450 401 V HA 0.144 4.263 4.120 -0.001 0.000 0.281 401 V C 0.046 176.116 176.094 -0.041 0.000 1.019 401 V CA -0.258 62.019 62.300 -0.038 0.000 1.062 401 V CB 1.077 32.889 31.823 -0.018 0.000 0.979 401 V HN 0.095 nan 8.190 nan 0.000 0.477 402 P HA -0.272 nan 4.420 nan 0.000 0.217 402 P C 1.659 178.972 177.300 0.021 0.000 1.162 402 P CA 2.240 65.272 63.100 -0.114 0.000 0.901 402 P CB 0.163 31.462 31.700 -0.669 0.000 0.793 403 A N -0.407 122.420 122.820 0.012 0.000 1.892 403 A HA -0.296 4.024 4.320 -0.001 0.000 0.218 403 A C 2.179 179.794 177.584 0.051 0.000 1.188 403 A CA 2.187 54.258 52.037 0.058 0.000 0.631 403 A CB -1.341 17.692 19.000 0.056 0.000 0.822 403 A HN 0.226 nan 8.150 nan 0.000 0.447 404 E N -0.498 119.722 120.200 0.032 0.000 2.028 404 E HA -0.116 4.233 4.350 -0.001 0.000 0.190 404 E C 2.161 178.783 176.600 0.037 0.000 0.984 404 E CA 1.542 57.952 56.400 0.015 0.000 0.800 404 E CB -0.373 29.324 29.700 -0.005 0.000 0.758 404 E HN 0.614 nan 8.360 nan 0.000 0.448 405 V N -0.259 119.710 119.914 0.092 0.000 2.407 405 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 405 V C 1.781 178.087 176.094 0.353 0.000 1.055 405 V CA 1.868 64.277 62.300 0.182 0.000 1.049 405 V CB -0.681 31.243 31.823 0.169 0.000 0.662 405 V HN 0.121 nan 8.190 nan 0.000 0.455 406 E N 1.141 121.556 120.200 0.359 0.000 2.153 406 E HA -0.032 4.317 4.350 -0.001 0.000 0.194 406 E C 2.248 178.947 176.600 0.165 0.000 0.988 406 E CA 1.364 57.945 56.400 0.301 0.000 0.811 406 E CB -0.323 29.427 29.700 0.083 0.000 0.746 406 E HN 0.738 nan 8.360 nan 0.000 0.466 407 A N 0.966 123.839 122.820 0.090 0.000 2.081 407 A HA -0.114 4.205 4.320 -0.001 0.000 0.214 407 A C 2.014 179.574 177.584 -0.039 0.000 1.158 407 A CA 0.518 52.570 52.037 0.026 0.000 0.724 407 A CB -0.107 18.896 19.000 0.004 0.000 0.826 407 A HN 0.258 nan 8.150 nan 0.000 0.463 408 Q N -1.700 118.035 119.800 -0.109 0.000 2.165 408 Q HA 0.140 4.479 4.340 -0.001 0.000 0.197 408 Q C 0.057 175.797 176.000 -0.433 0.000 0.952 408 Q CA 0.684 56.246 55.803 -0.402 0.000 0.848 408 Q CB -0.218 28.117 28.738 -0.672 0.000 0.931 408 Q HN 0.557 nan 8.270 nan 0.000 0.470 409 F N 2.359 122.384 119.950 0.126 0.000 2.739 409 F HA 0.358 4.885 4.527 -0.000 0.000 0.345 409 F C -1.778 174.184 175.800 0.269 0.000 1.373 409 F CA -2.173 55.904 58.000 0.128 0.000 1.160 409 F CB 1.343 40.360 39.000 0.028 0.000 1.137 409 F HN 0.048 nan 8.300 nan 0.000 0.524 410 P HA -0.116 nan 4.420 nan 0.000 0.230 410 P C 0.422 177.904 177.300 0.303 0.000 1.158 410 P CA 1.301 64.597 63.100 0.327 0.000 0.769 410 P CB 0.385 32.179 31.700 0.157 0.000 0.807 411 D N -0.440 120.118 120.400 0.263 0.000 2.369 411 D HA 0.165 4.804 4.640 -0.001 0.000 0.211 411 D C 0.863 177.271 176.300 0.179 0.000 1.077 411 D CA -0.055 54.059 54.000 0.191 0.000 0.842 411 D CB 0.395 41.276 40.800 0.136 0.000 0.947 411 D HN 0.084 nan 8.370 nan 0.000 0.509 412 A N 1.542 124.494 122.820 0.219 0.000 2.583 412 A HA 0.162 4.481 4.320 -0.001 0.000 0.231 412 A C 0.528 178.175 177.584 0.106 0.000 1.065 412 A CA 0.565 52.660 52.037 0.097 0.000 0.760 412 A CB 0.175 19.160 19.000 -0.025 0.000 1.001 412 A HN 0.279 nan 8.150 nan 0.000 0.509 413 Q N -0.593 119.215 119.800 0.014 0.000 2.575 413 Q HA 0.704 5.043 4.340 -0.001 0.000 0.290 413 Q C -1.685 174.257 176.000 -0.097 0.000 0.963 413 Q CA -0.938 54.868 55.803 0.004 0.000 0.783 413 Q CB 1.739 30.480 28.738 0.005 0.000 1.467 413 Q HN 1.047 nan 8.270 nan 0.000 0.402 414 V N 1.035 120.855 119.914 -0.156 0.000 2.735 414 V HA 0.739 4.858 4.120 -0.001 0.000 0.310 414 V C -1.450 174.368 176.094 -0.459 0.000 1.061 414 V CA -0.571 61.499 62.300 -0.384 0.000 0.913 414 V CB 2.123 33.586 31.823 -0.601 0.000 1.005 414 V HN 0.696 nan 8.190 nan 0.000 0.428 415 V N 5.745 125.361 119.914 -0.496 0.000 2.407 415 V HA 0.483 4.603 4.120 -0.001 0.000 0.291 415 V C -0.931 174.912 176.094 -0.417 0.000 1.018 415 V CA -0.692 61.384 62.300 -0.373 0.000 0.842 415 V CB 1.321 33.030 31.823 -0.190 0.000 0.996 415 V HN 0.927 nan 8.190 nan 0.000 0.426 416 W N 3.471 124.736 121.300 -0.058 0.000 2.338 416 W HA 0.677 5.336 4.660 -0.001 0.000 0.307 416 W C 0.641 177.143 176.519 -0.030 0.000 1.167 416 W CA -0.146 57.165 57.345 -0.057 0.000 1.208 416 W CB 1.445 30.833 29.460 -0.120 0.000 1.228 416 W HN 0.702 nan 8.180 nan 0.000 0.499 417 S N 1.288 117.121 115.700 0.221 0.000 2.638 417 S HA 0.443 4.913 4.470 -0.001 0.000 0.274 417 S C -0.204 174.502 174.600 0.178 0.000 1.157 417 S CA -0.994 57.296 58.200 0.150 0.000 0.826 417 S CB 1.491 64.735 63.200 0.073 0.000 1.139 417 S HN 0.615 nan 8.310 nan 0.000 0.474 418 N N -0.089 118.709 118.700 0.163 0.000 2.738 418 N HA -0.144 4.595 4.740 -0.001 0.000 0.249 418 N C -0.863 174.791 175.510 0.240 0.000 1.047 418 N CA 0.555 53.714 53.050 0.181 0.000 0.707 418 N CB -1.746 36.837 38.487 0.160 0.000 0.937 418 N HN 0.730 nan 8.380 nan 0.000 0.545 419 I N 0.755 121.486 120.570 0.267 0.000 2.742 419 I HA -0.013 4.157 4.170 -0.001 0.000 0.287 419 I C 1.163 177.513 176.117 0.389 0.000 1.186 419 I CA 0.993 62.477 61.300 0.306 0.000 1.417 419 I CB 0.148 38.322 38.000 0.291 0.000 1.377 419 I HN 0.085 nan 8.210 nan 0.000 0.556 420 R N 6.037 126.762 120.500 0.375 0.000 2.673 420 R HA 0.699 5.039 4.340 -0.001 0.000 0.281 420 R C -1.439 175.146 176.300 0.476 0.000 0.991 420 R CA -0.917 55.428 56.100 0.408 0.000 0.896 420 R CB 2.564 32.998 30.300 0.223 0.000 1.201 420 R HN 0.498 nan 8.270 nan 0.000 0.457 421 F N 0.292 120.484 119.950 0.403 0.000 2.596 421 F HA 0.651 5.178 4.527 -0.000 0.000 0.311 421 F C -0.301 175.713 175.800 0.356 0.000 1.116 421 F CA 0.051 58.272 58.000 0.368 0.000 0.957 421 F CB 2.417 41.657 39.000 0.399 0.000 1.250 421 F HN 0.712 nan 8.300 nan 0.000 0.444 422 G N 3.800 112.679 108.800 0.132 0.000 2.335 422 G HA2 0.365 4.325 3.960 -0.001 0.000 0.291 422 G HA3 0.365 4.325 3.960 -0.001 0.000 0.291 422 G C -3.364 171.526 174.900 -0.018 0.000 1.261 422 G CA -0.853 44.359 45.100 0.187 0.000 0.871 422 G HN 0.351 nan 8.290 nan 0.000 0.491 423 P HA 0.268 nan 4.420 nan 0.000 0.269 423 P C 0.442 177.751 177.300 0.014 0.000 1.217 423 P CA -0.376 62.750 63.100 0.043 0.000 0.783 423 P CB 0.405 32.146 31.700 0.067 0.000 0.898 424 I N 1.224 121.807 120.570 0.021 0.000 2.826 424 I HA -0.053 4.117 4.170 -0.001 0.000 0.295 424 I C 1.821 177.967 176.117 0.048 0.000 1.213 424 I CA 1.658 62.973 61.300 0.025 0.000 1.436 424 I CB -1.248 36.773 38.000 0.035 0.000 1.348 424 I HN 0.816 nan 8.210 nan 0.000 0.570 425 G N 4.541 113.388 108.800 0.077 0.000 2.179 425 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 425 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 425 G C 0.898 175.850 174.900 0.086 0.000 0.977 425 G CA 0.738 45.897 45.100 0.097 0.000 0.641 425 G HN 0.740 nan 8.290 nan 0.000 0.533 426 S N -0.613 115.126 115.700 0.065 0.000 2.492 426 S HA 0.090 4.560 4.470 -0.001 0.000 0.218 426 S C 2.244 176.854 174.600 0.016 0.000 1.016 426 S CA 1.614 59.838 58.200 0.041 0.000 0.916 426 S CB -0.200 63.027 63.200 0.044 0.000 0.791 426 S HN 1.252 nan 8.310 nan 0.000 0.513 427 T N -1.641 112.934 114.554 0.036 0.000 2.942 427 T HA 0.226 4.575 4.350 -0.001 0.000 0.265 427 T C 0.096 174.608 174.700 -0.312 0.000 1.062 427 T CA 0.312 62.372 62.100 -0.067 0.000 1.139 427 T CB -0.479 68.425 68.868 0.062 0.000 0.883 427 T HN 0.460 nan 8.240 nan 0.000 0.468 428 Y N 0.101 120.496 120.300 0.158 0.000 2.534 428 Y HA 0.489 5.039 4.550 -0.001 0.000 0.345 428 Y C -0.989 175.007 175.900 0.159 0.000 1.031 428 Y CA -1.786 56.446 58.100 0.219 0.000 1.022 428 Y CB 1.764 40.473 38.460 0.415 0.000 1.292 428 Y HN -0.082 nan 8.280 nan 0.000 0.459 429 D N 2.488 122.950 120.400 0.103 0.000 2.522 429 D HA 0.343 4.983 4.640 -0.001 0.000 0.218 429 D C -1.322 174.672 176.300 -0.509 0.000 1.149 429 D CA 0.540 54.449 54.000 -0.152 0.000 0.981 429 D CB -0.575 40.099 40.800 -0.209 0.000 1.041 429 D HN 0.321 nan 8.370 nan 0.000 0.518 430 F N 0.000 119.980 119.950 0.049 0.000 2.286 430 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 430 F CA 0.000 57.947 58.000 -0.087 0.000 1.383 430 F CB 0.000 38.843 39.000 -0.261 0.000 1.145 430 F HN 0.000 nan 8.300 nan 0.000 0.574