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 1kh7_1_A DATA FIRST_RESID 6 DATA SEQUENCE VLENRAAQGN ITAPGGARRL TGDQTAALRN SLSDKPAKNI ILLIGDGMGD DATA SEQUENCE SEITAARNYA EGAGGFFKGI DALPLTGQYT HYALNKKTGK PDYVTDSAAS DATA SEQUENCE ATAWSTGVKT YNGALGVDIH EKDHPTILEM AKAAGLATGN VSTAELQGAT DATA SEQUENCE PAALVAHVTS RKcYGPSKTS QKcPGNALEK GGKGSITEQL LNARADVTLG DATA SEQUENCE GGAKTFAETA TAGEWQGKTL REEAEARGYQ LVSDAASLNS VTEANQQKPL DATA SEQUENCE LGLFADGNMP VRWLGPKATY HGNIDKPAVT cTPNPQRNDS VPTLAQMTDK DATA SEQUENCE AIELLSKNEK GFFLQVEGAS IDKQNHAANP cGQIGETVDL DEAVQRALEF DATA SEQUENCE AKKEGNTLVI VTADHAHASQ IVAPDTKAPG LTQALNTKDG AVMVMSYGNS DATA SEQUENCE EEDSQEHTGS QLRIAAYGPH AANVVGLTDQ TDLFYTMKAA LGLK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.106 176.094 0.020 0.000 1.182 6 V CA 0.000 62.319 62.300 0.031 0.000 1.235 6 V CB 0.000 31.851 31.823 0.047 0.000 1.184 7 L N 0.774 121.993 121.223 -0.005 0.000 2.467 7 L HA 0.559 4.899 4.340 0.000 0.000 0.270 7 L C 1.549 178.401 176.870 -0.031 0.000 1.205 7 L CA 1.571 56.393 54.840 -0.030 0.000 0.828 7 L CB 1.064 43.086 42.059 -0.062 0.000 1.101 7 L HN 0.723 nan 8.230 nan 0.000 0.479 8 E N 2.392 122.569 120.200 -0.038 0.000 2.364 8 E HA -0.040 4.310 4.350 0.000 0.000 0.196 8 E C 0.657 177.221 176.600 -0.059 0.000 0.990 8 E CA 0.367 56.764 56.400 -0.005 0.000 0.886 8 E CB -0.034 29.671 29.700 0.009 0.000 0.866 8 E HN 0.665 nan 8.360 nan 0.000 0.493 9 N N 0.303 118.872 118.700 -0.219 0.000 2.444 9 N HA 0.214 4.954 4.740 0.000 0.000 0.262 9 N C -0.061 175.036 175.510 -0.688 0.000 0.974 9 N CA -0.490 52.242 53.050 -0.529 0.000 0.933 9 N CB 1.024 39.343 38.487 -0.281 0.000 1.137 9 N HN -0.045 nan 8.380 nan 0.000 0.498 10 R N 2.013 121.715 120.500 -1.331 0.000 2.652 10 R HA 0.365 4.705 4.340 0.000 0.000 0.372 10 R C -0.397 175.588 176.300 -0.524 0.000 1.104 10 R CA -0.366 55.304 56.100 -0.718 0.000 1.072 10 R CB 0.142 30.195 30.300 -0.411 0.000 1.367 10 R HN 0.540 nan 8.270 nan 0.000 0.577 11 A N 0.784 123.287 122.820 -0.528 0.000 2.304 11 A HA 0.674 4.994 4.320 0.000 0.000 0.271 11 A C 0.248 177.763 177.584 -0.116 0.000 1.091 11 A CA -0.276 51.662 52.037 -0.165 0.000 0.812 11 A CB 0.448 19.420 19.000 -0.048 0.000 1.056 11 A HN 0.320 nan 8.150 nan 0.000 0.489 12 A N 0.454 123.241 122.820 -0.056 0.000 2.540 12 A HA 0.268 4.588 4.320 0.000 0.000 0.239 12 A C 1.057 178.611 177.584 -0.050 0.000 1.061 12 A CA -0.092 51.917 52.037 -0.047 0.000 0.758 12 A CB 0.092 19.075 19.000 -0.029 0.000 0.991 12 A HN 0.822 nan 8.150 nan 0.000 0.502 13 Q N 1.173 120.944 119.800 -0.048 0.000 2.170 13 Q HA 0.013 4.353 4.340 0.000 0.000 0.203 13 Q C 1.225 177.206 176.000 -0.032 0.000 0.976 13 Q CA 1.804 57.581 55.803 -0.044 0.000 0.858 13 Q CB -0.135 28.579 28.738 -0.040 0.000 0.907 13 Q HN 1.034 nan 8.270 nan 0.000 0.433 14 G N -0.213 108.571 108.800 -0.027 0.000 3.074 14 G HA2 -0.005 3.955 3.960 0.000 0.000 0.127 14 G HA3 -0.005 3.955 3.960 0.000 0.000 0.127 14 G C -1.062 173.826 174.900 -0.019 0.000 1.216 14 G CA -0.506 44.581 45.100 -0.022 0.000 1.390 14 G HN 0.218 nan 8.290 nan 0.000 0.676 15 N N 1.754 120.444 118.700 -0.017 0.000 2.402 15 N HA 0.187 4.927 4.740 0.000 0.000 0.252 15 N C 1.871 177.372 175.510 -0.016 0.000 1.118 15 N CA -0.095 52.946 53.050 -0.016 0.000 0.945 15 N CB 0.417 38.896 38.487 -0.014 0.000 1.147 15 N HN 0.477 nan 8.380 nan 0.000 0.495 16 I N 1.245 121.805 120.570 -0.016 0.000 2.850 16 I HA -0.134 4.036 4.170 0.000 0.000 0.266 16 I C 1.614 177.724 176.117 -0.013 0.000 1.257 16 I CA 0.975 62.266 61.300 -0.015 0.000 1.465 16 I CB -0.487 37.504 38.000 -0.015 0.000 1.091 16 I HN 0.423 nan 8.210 nan 0.000 0.467 17 T N -1.597 112.949 114.554 -0.012 0.000 3.081 17 T HA 0.546 4.896 4.350 0.000 0.000 0.250 17 T C 0.742 175.436 174.700 -0.010 0.000 1.100 17 T CA 0.122 62.216 62.100 -0.011 0.000 1.038 17 T CB -0.104 68.758 68.868 -0.010 0.000 0.962 17 T HN 0.420 nan 8.240 nan 0.000 0.516 18 A N 1.918 124.731 122.820 -0.011 0.000 2.311 18 A HA 0.752 5.072 4.320 0.000 0.000 0.334 18 A C -2.755 174.822 177.584 -0.011 0.000 1.139 18 A CA -2.247 49.784 52.037 -0.011 0.000 0.830 18 A CB 0.405 19.398 19.000 -0.011 0.000 1.234 18 A HN 0.177 nan 8.150 nan 0.000 0.483 19 P HA 0.241 nan 4.420 nan 0.000 0.261 19 P C 0.974 178.266 177.300 -0.012 0.000 1.183 19 P CA 2.039 65.133 63.100 -0.010 0.000 0.761 19 P CB 0.485 32.180 31.700 -0.009 0.000 0.785 20 G N 3.115 111.907 108.800 -0.013 0.000 2.175 20 G HA2 -0.304 3.656 3.960 0.000 0.000 0.265 20 G HA3 -0.304 3.656 3.960 0.000 0.000 0.265 20 G C 1.214 176.103 174.900 -0.019 0.000 0.979 20 G CA 0.380 45.471 45.100 -0.016 0.000 0.663 20 G HN 0.737 nan 8.290 nan 0.000 0.533 21 G N -0.171 108.619 108.800 -0.018 0.000 2.511 21 G HA2 0.344 4.304 3.960 0.000 0.000 0.217 21 G HA3 0.344 4.304 3.960 0.000 0.000 0.217 21 G C 1.604 176.491 174.900 -0.022 0.000 1.133 21 G CA 1.771 46.859 45.100 -0.020 0.000 0.792 21 G HN 1.490 nan 8.290 nan 0.000 0.539 22 A N 0.097 122.905 122.820 -0.021 0.000 2.238 22 A HA 0.388 4.708 4.320 0.000 0.000 0.210 22 A C 1.363 178.931 177.584 -0.026 0.000 1.179 22 A CA -0.395 51.629 52.037 -0.022 0.000 0.827 22 A CB 0.033 19.023 19.000 -0.016 0.000 0.856 22 A HN 0.315 nan 8.150 nan 0.000 0.488 23 R N -0.136 120.347 120.500 -0.028 0.000 2.698 23 R HA 0.170 4.510 4.340 0.000 0.000 0.266 23 R C 0.667 176.938 176.300 -0.049 0.000 1.026 23 R CA 0.335 56.415 56.100 -0.033 0.000 1.102 23 R CB 0.315 30.596 30.300 -0.032 0.000 0.978 23 R HN 0.363 nan 8.270 nan 0.000 0.436 24 R N 1.354 121.821 120.500 -0.056 0.000 2.307 24 R HA 0.205 4.545 4.340 0.000 0.000 0.200 24 R C 0.139 176.380 176.300 -0.098 0.000 0.893 24 R CA 0.023 56.070 56.100 -0.089 0.000 1.042 24 R CB 0.362 30.612 30.300 -0.083 0.000 1.059 24 R HN 0.372 nan 8.270 nan 0.000 0.530 25 L N 1.431 122.614 121.223 -0.067 0.000 2.334 25 L HA 0.192 4.532 4.340 0.000 0.000 0.277 25 L C 1.129 177.966 176.870 -0.055 0.000 1.075 25 L CA -0.124 54.680 54.840 -0.060 0.000 0.804 25 L CB 1.735 43.770 42.059 -0.040 0.000 1.174 25 L HN 0.137 nan 8.230 nan 0.000 0.438 26 T N -1.979 112.541 114.554 -0.056 0.000 3.069 26 T HA 0.461 4.811 4.350 0.000 0.000 0.252 26 T C 0.554 175.234 174.700 -0.034 0.000 1.053 26 T CA 0.160 62.232 62.100 -0.046 0.000 0.964 26 T CB 0.530 69.367 68.868 -0.052 0.000 1.005 26 T HN 0.832 nan 8.240 nan 0.000 0.532 27 G N 0.199 108.981 108.800 -0.030 0.000 2.360 27 G HA2 0.253 4.213 3.960 0.000 0.000 0.276 27 G HA3 0.253 4.213 3.960 0.000 0.000 0.276 27 G C -2.208 172.681 174.900 -0.019 0.000 1.256 27 G CA -0.738 44.349 45.100 -0.022 0.000 0.890 27 G HN 0.132 nan 8.290 nan 0.000 0.486 28 D N 0.301 120.693 120.400 -0.014 0.000 2.312 28 D HA 0.273 4.913 4.640 0.000 0.000 0.252 28 D C 0.951 177.245 176.300 -0.010 0.000 1.150 28 D CA -0.074 53.919 54.000 -0.011 0.000 0.870 28 D CB 1.583 42.378 40.800 -0.009 0.000 1.153 28 D HN 0.419 nan 8.370 nan 0.000 0.457 29 Q N 1.532 121.327 119.800 -0.008 0.000 2.331 29 Q HA -0.053 4.287 4.340 0.000 0.000 0.203 29 Q C 1.711 177.710 176.000 -0.001 0.000 0.944 29 Q CA 0.576 56.376 55.803 -0.005 0.000 0.892 29 Q CB 0.311 29.047 28.738 -0.003 0.000 0.983 29 Q HN 0.563 nan 8.270 nan 0.000 0.482 30 T N 1.531 116.084 114.554 -0.002 0.000 2.564 30 T HA -0.326 4.024 4.350 0.000 0.000 0.264 30 T C 1.903 176.602 174.700 -0.001 0.000 1.100 30 T CA 1.964 64.063 62.100 -0.001 0.000 1.171 30 T CB -0.456 68.411 68.868 -0.002 0.000 0.863 30 T HN 0.466 nan 8.240 nan 0.000 0.430 31 A N 1.338 124.157 122.820 -0.002 0.000 1.877 31 A HA 0.134 4.454 4.320 0.000 0.000 0.216 31 A C 2.682 180.266 177.584 0.000 0.000 1.186 31 A CA 2.177 54.213 52.037 -0.002 0.000 0.620 31 A CB -1.240 17.758 19.000 -0.003 0.000 0.822 31 A HN 0.579 nan 8.150 nan 0.000 0.443 32 A N -0.541 122.281 122.820 0.002 0.000 1.858 32 A HA -0.044 4.276 4.320 0.000 0.000 0.216 32 A C 2.165 179.757 177.584 0.013 0.000 1.190 32 A CA 1.547 53.589 52.037 0.008 0.000 0.617 32 A CB -0.626 18.378 19.000 0.008 0.000 0.827 32 A HN 0.453 nan 8.150 nan 0.000 0.443 33 L N -0.367 120.862 121.223 0.010 0.000 2.046 33 L HA -0.157 4.183 4.340 0.000 0.000 0.208 33 L C 2.601 179.474 176.870 0.005 0.000 1.077 33 L CA 2.202 57.049 54.840 0.012 0.000 0.747 33 L CB -0.798 41.267 42.059 0.010 0.000 0.896 33 L HN 0.543 nan 8.230 nan 0.000 0.432 34 R N 0.001 120.501 120.500 0.000 0.000 2.096 34 R HA -0.172 4.168 4.340 0.000 0.000 0.235 34 R C 1.861 178.156 176.300 -0.009 0.000 1.127 34 R CA 1.780 57.877 56.100 -0.006 0.000 0.968 34 R CB -0.152 30.144 30.300 -0.006 0.000 0.861 34 R HN 0.541 nan 8.270 nan 0.000 0.440 35 N N -0.243 118.455 118.700 -0.004 0.000 2.381 35 N HA -0.104 4.636 4.740 0.000 0.000 0.182 35 N C 1.140 176.644 175.510 -0.009 0.000 1.025 35 N CA 1.173 54.219 53.050 -0.006 0.000 0.888 35 N CB 0.095 38.583 38.487 0.002 0.000 0.965 35 N HN 0.269 nan 8.380 nan 0.000 0.438 36 S N 0.128 115.826 115.700 -0.003 0.000 2.593 36 S HA 0.148 4.618 4.470 0.000 0.000 0.217 36 S C 0.510 175.081 174.600 -0.047 0.000 0.966 36 S CA -0.196 57.997 58.200 -0.012 0.000 0.914 36 S CB -0.138 63.081 63.200 0.032 0.000 0.776 36 S HN 0.133 nan 8.310 nan 0.000 0.523 37 L N 2.569 123.766 121.223 -0.044 0.000 2.268 37 L HA 0.502 4.843 4.340 0.000 0.000 0.289 37 L C 0.098 176.918 176.870 -0.083 0.000 1.064 37 L CA -0.311 54.492 54.840 -0.061 0.000 0.824 37 L CB 1.112 43.144 42.059 -0.045 0.000 1.202 37 L HN 0.214 nan 8.230 nan 0.000 0.433 38 S N 1.135 116.765 115.700 -0.118 0.000 2.538 38 S HA 0.359 4.829 4.470 0.000 0.000 0.288 38 S C 0.012 174.468 174.600 -0.239 0.000 1.108 38 S CA -0.805 57.311 58.200 -0.140 0.000 0.971 38 S CB 1.421 64.549 63.200 -0.119 0.000 1.041 38 S HN 0.680 nan 8.310 nan 0.000 0.483 39 D N 2.231 122.479 120.400 -0.253 0.000 2.363 39 D HA 0.216 4.856 4.640 0.000 0.000 0.214 39 D C -0.006 176.114 176.300 -0.300 0.000 1.093 39 D CA -0.243 53.489 54.000 -0.447 0.000 0.837 39 D CB -0.053 40.572 40.800 -0.291 0.000 0.948 39 D HN 0.160 nan 8.370 nan 0.000 0.507 40 K N 2.456 122.776 120.400 -0.133 0.000 2.414 40 K HA 0.199 4.520 4.320 0.000 0.000 0.272 40 K C -2.169 174.502 176.600 0.119 0.000 0.993 40 K CA -1.422 54.859 56.287 -0.010 0.000 0.964 40 K CB 0.006 32.493 32.500 -0.021 0.000 0.925 40 K HN 0.113 nan 8.250 nan 0.000 0.487 41 P HA 0.065 nan 4.420 nan 0.000 0.272 41 P C -1.100 176.241 177.300 0.069 0.000 1.223 41 P CA -0.340 62.850 63.100 0.149 0.000 0.784 41 P CB 0.954 32.690 31.700 0.059 0.000 0.923 42 A N 2.521 125.349 122.820 0.013 0.000 2.327 42 A HA 0.249 4.569 4.320 0.000 0.000 0.283 42 A C 1.294 178.850 177.584 -0.047 0.000 1.127 42 A CA -0.475 51.548 52.037 -0.023 0.000 0.810 42 A CB 0.318 19.286 19.000 -0.054 0.000 1.066 42 A HN 0.633 nan 8.150 nan 0.000 0.492 43 K N 1.002 121.372 120.400 -0.049 0.000 2.242 43 K HA 0.063 4.383 4.320 0.000 0.000 0.200 43 K C -0.083 176.454 176.600 -0.105 0.000 1.050 43 K CA 0.627 56.887 56.287 -0.044 0.000 0.981 43 K CB 0.073 32.567 32.500 -0.011 0.000 0.795 43 K HN 0.789 nan 8.250 nan 0.000 0.477 44 N N 0.173 118.763 118.700 -0.183 0.000 2.321 44 N HA 0.379 5.119 4.740 0.000 0.000 0.290 44 N C -1.197 174.129 175.510 -0.307 0.000 1.212 44 N CA -0.538 52.251 53.050 -0.435 0.000 0.767 44 N CB 2.122 40.130 38.487 -0.798 0.000 1.494 44 N HN -0.042 nan 8.380 nan 0.000 0.479 45 I N 1.472 121.829 120.570 -0.356 0.000 2.656 45 I HA 0.452 4.622 4.170 0.000 0.000 0.292 45 I C -0.927 175.034 176.117 -0.260 0.000 1.144 45 I CA -0.545 60.649 61.300 -0.178 0.000 1.038 45 I CB 2.350 40.363 38.000 0.021 0.000 1.244 45 I HN 0.293 nan 8.210 nan 0.000 0.420 46 I N 6.503 126.975 120.570 -0.164 0.000 2.447 46 I HA 0.328 4.498 4.170 0.000 0.000 0.287 46 I C -1.111 174.919 176.117 -0.145 0.000 1.023 46 I CA -0.700 60.502 61.300 -0.164 0.000 1.083 46 I CB 2.317 40.289 38.000 -0.046 0.000 1.245 46 I HN 0.277 nan 8.210 nan 0.000 0.434 47 L N 8.025 129.126 121.223 -0.203 0.000 2.298 47 L HA 0.532 4.872 4.340 0.000 0.000 0.284 47 L C -1.259 175.507 176.870 -0.174 0.000 1.013 47 L CA -0.253 54.486 54.840 -0.169 0.000 0.824 47 L CB 0.982 42.958 42.059 -0.138 0.000 1.221 47 L HN 0.381 nan 8.230 nan 0.000 0.418 48 L N 6.485 127.607 121.223 -0.168 0.000 2.282 48 L HA 0.490 4.830 4.340 0.000 0.000 0.288 48 L C -0.414 176.335 176.870 -0.202 0.000 1.033 48 L CA -0.375 54.370 54.840 -0.158 0.000 0.807 48 L CB 1.590 43.568 42.059 -0.135 0.000 1.209 48 L HN 0.521 nan 8.230 nan 0.000 0.423 49 I N 2.635 123.095 120.570 -0.184 0.000 2.389 49 I HA 0.360 4.530 4.170 0.000 0.000 0.288 49 I C 0.652 176.682 176.117 -0.145 0.000 0.999 49 I CA -0.318 60.856 61.300 -0.210 0.000 1.129 49 I CB 1.818 39.698 38.000 -0.200 0.000 1.288 49 I HN 0.572 nan 8.210 nan 0.000 0.444 50 G N 4.838 113.540 108.800 -0.162 0.000 2.356 50 G HA2 0.150 4.110 3.960 0.000 0.000 0.312 50 G HA3 0.150 4.110 3.960 0.000 0.000 0.312 50 G C -0.244 174.573 174.900 -0.139 0.000 1.096 50 G CA -0.327 44.686 45.100 -0.144 0.000 0.950 50 G HN 0.592 nan 8.290 nan 0.000 0.428 51 D N 2.218 122.561 120.400 -0.095 0.000 2.363 51 D HA 0.298 4.938 4.640 0.000 0.000 0.263 51 D C 1.403 177.613 176.300 -0.150 0.000 1.258 51 D CA 1.372 55.311 54.000 -0.101 0.000 0.907 51 D CB 0.654 41.462 40.800 0.013 0.000 1.107 51 D HN 0.808 nan 8.370 nan 0.000 0.495 52 G N 4.267 112.838 108.800 -0.382 0.000 2.147 52 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 52 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 52 G C 0.535 175.366 174.900 -0.115 0.000 1.005 52 G CA 0.286 45.207 45.100 -0.298 0.000 0.713 52 G HN 0.569 nan 8.290 nan 0.000 0.515 53 M N 1.873 121.381 119.600 -0.154 0.000 2.852 53 M HA 0.484 4.964 4.480 0.000 0.000 0.321 53 M C 0.984 177.239 176.300 -0.075 0.000 1.337 53 M CA 0.313 55.553 55.300 -0.101 0.000 1.406 53 M CB -0.441 32.084 32.600 -0.125 0.000 1.152 53 M HN 0.268 nan 8.290 nan 0.000 0.508 54 G N 1.546 110.329 108.800 -0.027 0.000 2.563 54 G HA2 0.116 4.076 3.960 0.000 0.000 0.283 54 G HA3 0.116 4.076 3.960 0.000 0.000 0.283 54 G C 0.310 175.220 174.900 0.016 0.000 1.309 54 G CA -0.404 44.702 45.100 0.010 0.000 1.022 54 G HN 0.682 nan 8.290 nan 0.000 0.501 55 D N -0.663 119.758 120.400 0.035 0.000 2.182 55 D HA -0.170 4.470 4.640 0.000 0.000 0.201 55 D C 2.425 178.749 176.300 0.039 0.000 0.986 55 D CA 1.635 55.658 54.000 0.037 0.000 0.847 55 D CB 0.149 40.976 40.800 0.045 0.000 0.942 55 D HN 0.287 nan 8.370 nan 0.000 0.467 56 S N 0.476 116.198 115.700 0.036 0.000 2.355 56 S HA -0.171 4.299 4.470 0.000 0.000 0.222 56 S C 1.780 176.392 174.600 0.021 0.000 1.031 56 S CA 1.174 59.389 58.200 0.025 0.000 0.993 56 S CB 0.082 63.291 63.200 0.016 0.000 0.859 56 S HN 0.059 nan 8.310 nan 0.000 0.453 57 E N 1.132 121.341 120.200 0.015 0.000 2.110 57 E HA -0.005 4.345 4.350 0.000 0.000 0.193 57 E C 1.881 178.500 176.600 0.032 0.000 0.988 57 E CA 1.121 57.524 56.400 0.005 0.000 0.804 57 E CB -0.289 29.398 29.700 -0.020 0.000 0.745 57 E HN 0.601 nan 8.360 nan 0.000 0.458 58 I N 0.295 120.891 120.570 0.043 0.000 2.252 58 I HA -0.239 3.931 4.170 0.000 0.000 0.245 58 I C 1.979 178.198 176.117 0.169 0.000 1.102 58 I CA 1.250 62.612 61.300 0.103 0.000 1.385 58 I CB -0.424 37.624 38.000 0.080 0.000 1.064 58 I HN 0.102 nan 8.210 nan 0.000 0.414 59 T N 0.913 115.529 114.554 0.103 0.000 2.708 59 T HA -0.132 4.218 4.350 0.000 0.000 0.266 59 T C 2.116 176.870 174.700 0.091 0.000 1.037 59 T CA 1.450 63.602 62.100 0.087 0.000 1.146 59 T CB -0.335 68.566 68.868 0.056 0.000 0.865 59 T HN 0.459 nan 8.240 nan 0.000 0.435 60 A N 1.497 124.367 122.820 0.084 0.000 1.902 60 A HA 0.126 4.446 4.320 0.000 0.000 0.217 60 A C 2.618 180.296 177.584 0.157 0.000 1.181 60 A CA 1.889 53.982 52.037 0.094 0.000 0.623 60 A CB -1.073 17.958 19.000 0.052 0.000 0.818 60 A HN 0.515 nan 8.150 nan 0.000 0.443 61 A N -0.662 122.269 122.820 0.186 0.000 1.968 61 A HA -0.080 4.240 4.320 0.000 0.000 0.217 61 A C 2.241 180.022 177.584 0.329 0.000 1.169 61 A CA 1.479 53.688 52.037 0.286 0.000 0.638 61 A CB -0.436 18.722 19.000 0.264 0.000 0.812 61 A HN 0.559 nan 8.150 nan 0.000 0.446 62 R N -0.184 120.419 120.500 0.172 0.000 2.062 62 R HA -0.139 4.201 4.340 0.000 0.000 0.229 62 R C 1.688 177.908 176.300 -0.135 0.000 1.128 62 R CA 1.625 57.533 56.100 -0.320 0.000 0.960 62 R CB -0.365 29.770 30.300 -0.275 0.000 0.855 62 R HN 0.453 nan 8.270 nan 0.000 0.432 63 N N 0.103 118.806 118.700 0.004 0.000 2.094 63 N HA -0.226 4.514 4.740 0.000 0.000 0.191 63 N C 1.463 177.006 175.510 0.056 0.000 1.023 63 N CA 1.472 54.538 53.050 0.025 0.000 0.857 63 N CB -0.558 37.966 38.487 0.062 0.000 1.013 63 N HN 0.327 nan 8.380 nan 0.000 0.426 64 Y N 0.634 120.958 120.300 0.041 0.000 2.153 64 Y HA 0.077 4.627 4.550 0.000 0.000 0.289 64 Y C 2.181 178.137 175.900 0.094 0.000 1.127 64 Y CA 1.690 59.841 58.100 0.085 0.000 1.131 64 Y CB -0.352 38.202 38.460 0.156 0.000 0.995 64 Y HN 0.059 nan 8.280 nan 0.000 0.505 65 A N -0.700 122.304 122.820 0.308 0.000 2.030 65 A HA 0.045 4.365 4.320 0.000 0.000 0.215 65 A C 1.736 179.330 177.584 0.016 0.000 1.164 65 A CA 1.330 53.518 52.037 0.252 0.000 0.697 65 A CB -0.101 19.172 19.000 0.454 0.000 0.827 65 A HN 0.462 nan 8.150 nan 0.000 0.457 66 E N -1.222 118.905 120.200 -0.123 0.000 2.514 66 E HA 0.319 4.669 4.350 0.000 0.000 0.215 66 E C 0.667 177.191 176.600 -0.126 0.000 0.946 66 E CA 0.656 56.952 56.400 -0.173 0.000 1.038 66 E CB 0.647 30.129 29.700 -0.363 0.000 1.069 66 E HN 0.685 nan 8.360 nan 0.000 0.503 67 G N 1.186 109.920 108.800 -0.111 0.000 2.705 67 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 67 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 67 G C 0.839 175.700 174.900 -0.065 0.000 1.285 67 G CA -0.090 44.962 45.100 -0.080 0.000 0.800 67 G HN 0.198 nan 8.290 nan 0.000 0.611 68 A N 0.523 123.319 122.820 -0.040 0.000 1.927 68 A HA 0.159 4.480 4.320 0.000 0.000 0.220 68 A C 2.650 180.221 177.584 -0.022 0.000 1.185 68 A CA 2.804 54.826 52.037 -0.024 0.000 0.639 68 A CB -0.623 18.369 19.000 -0.014 0.000 0.820 68 A HN 2.451 nan 8.150 nan 0.000 0.451 69 G N -1.243 107.543 108.800 -0.023 0.000 3.233 69 G HA2 0.432 4.392 3.960 0.000 0.000 0.227 69 G HA3 0.432 4.392 3.960 0.000 0.000 0.227 69 G C 0.654 175.552 174.900 -0.005 0.000 1.175 69 G CA 0.645 45.736 45.100 -0.015 0.000 0.781 69 G HN 0.759 nan 8.290 nan 0.000 0.542 70 G N -0.157 108.634 108.800 -0.015 0.000 2.510 70 G HA2 0.574 4.534 3.960 0.000 0.000 0.280 70 G HA3 0.574 4.534 3.960 0.000 0.000 0.280 70 G C -0.880 174.076 174.900 0.093 0.000 1.386 70 G CA -0.842 44.264 45.100 0.011 0.000 1.047 70 G HN 0.643 nan 8.290 nan 0.000 0.527 71 F N -1.973 117.873 119.950 -0.172 0.000 2.669 71 F HA 0.561 5.088 4.527 0.000 0.000 0.315 71 F C -2.005 173.724 175.800 -0.119 0.000 1.109 71 F CA -1.573 56.342 58.000 -0.141 0.000 1.028 71 F CB 0.993 39.962 39.000 -0.052 0.000 1.287 71 F HN 0.307 nan 8.300 nan 0.000 0.452 72 F N 4.888 124.558 119.950 -0.468 0.000 2.471 72 F HA 0.350 4.877 4.527 0.000 0.000 0.365 72 F C 1.387 176.612 175.800 -0.958 0.000 1.095 72 F CA -0.147 57.531 58.000 -0.536 0.000 1.174 72 F CB 1.301 40.148 39.000 -0.255 0.000 1.105 72 F HN 0.619 nan 8.300 nan 0.000 0.535 73 K N 1.887 121.890 120.400 -0.661 0.000 2.360 73 K HA -0.096 4.224 4.320 0.000 0.000 0.201 73 K C 1.895 178.349 176.600 -0.243 0.000 1.046 73 K CA 1.086 57.038 56.287 -0.557 0.000 0.940 73 K CB -0.012 32.345 32.500 -0.239 0.000 0.748 73 K HN 0.878 nan 8.250 nan 0.000 0.465 74 G N 0.585 109.281 108.800 -0.174 0.000 2.765 74 G HA2 -0.030 3.930 3.960 0.000 0.000 0.218 74 G HA3 -0.030 3.930 3.960 0.000 0.000 0.218 74 G C 1.337 176.172 174.900 -0.108 0.000 1.271 74 G CA -0.233 44.791 45.100 -0.126 0.000 0.865 74 G HN 0.033 nan 8.290 nan 0.000 0.604 75 I N 1.458 121.943 120.570 -0.142 0.000 2.264 75 I HA -0.133 4.037 4.170 0.000 0.000 0.248 75 I C 1.501 177.623 176.117 0.008 0.000 1.111 75 I CA 1.245 62.478 61.300 -0.112 0.000 1.382 75 I CB -0.026 37.826 38.000 -0.246 0.000 1.060 75 I HN 0.087 nan 8.210 nan 0.000 0.418 76 D N 0.488 120.935 120.400 0.078 0.000 2.339 76 D HA 0.127 4.767 4.640 0.000 0.000 0.217 76 D C 1.734 178.186 176.300 0.253 0.000 1.050 76 D CA 0.450 54.564 54.000 0.189 0.000 0.856 76 D CB 0.470 41.472 40.800 0.336 0.000 0.922 76 D HN 0.275 nan 8.370 nan 0.000 0.518 77 A N 0.121 123.043 122.820 0.170 0.000 2.275 77 A HA 0.151 4.471 4.320 0.000 0.000 0.212 77 A C 0.743 178.373 177.584 0.076 0.000 1.201 77 A CA -0.134 52.022 52.037 0.198 0.000 0.843 77 A CB -0.115 18.985 19.000 0.166 0.000 0.873 77 A HN 0.069 nan 8.150 nan 0.000 0.492 78 L N 1.313 122.572 121.223 0.060 0.000 2.361 78 L HA 0.216 4.556 4.340 0.000 0.000 0.278 78 L C -0.826 176.097 176.870 0.088 0.000 1.113 78 L CA -1.139 53.744 54.840 0.071 0.000 0.849 78 L CB 0.645 42.742 42.059 0.063 0.000 1.155 78 L HN 0.144 nan 8.230 nan 0.000 0.452 79 P HA -0.103 nan 4.420 nan 0.000 0.217 79 P C 0.157 177.497 177.300 0.068 0.000 1.150 79 P CA 0.934 64.090 63.100 0.093 0.000 0.832 79 P CB 0.404 32.176 31.700 0.119 0.000 0.787 80 L N 1.343 122.608 121.223 0.069 0.000 2.264 80 L HA 0.332 4.672 4.340 0.000 0.000 0.289 80 L C 0.779 177.664 176.870 0.026 0.000 1.044 80 L CA 0.077 54.941 54.840 0.040 0.000 0.807 80 L CB 0.477 42.555 42.059 0.031 0.000 1.192 80 L HN 0.056 nan 8.230 nan 0.000 0.425 81 T N -0.231 114.334 114.554 0.018 0.000 2.906 81 T HA 0.959 5.309 4.350 0.000 0.000 0.295 81 T C -0.046 174.658 174.700 0.007 0.000 1.061 81 T CA -0.582 61.521 62.100 0.006 0.000 1.000 81 T CB 2.752 71.627 68.868 0.012 0.000 1.103 81 T HN 0.760 nan 8.240 nan 0.000 0.486 82 G N 0.227 109.023 108.800 -0.006 0.000 2.634 82 G HA2 0.602 4.562 3.960 0.000 0.000 0.309 82 G HA3 0.602 4.562 3.960 0.000 0.000 0.309 82 G C -2.191 172.714 174.900 0.009 0.000 1.299 82 G CA -0.910 44.198 45.100 0.013 0.000 0.798 82 G HN 0.756 nan 8.290 nan 0.000 0.490 83 Q N -0.692 119.140 119.800 0.055 0.000 2.372 83 Q HA 0.647 4.987 4.340 0.000 0.000 0.273 83 Q C -1.417 174.711 176.000 0.214 0.000 1.078 83 Q CA -0.806 55.055 55.803 0.098 0.000 0.806 83 Q CB 2.698 31.498 28.738 0.104 0.000 1.332 83 Q HN 0.747 nan 8.270 nan 0.000 0.435 84 Y N -1.706 118.655 120.300 0.102 0.000 2.553 84 Y HA 0.823 5.373 4.550 0.000 0.000 0.347 84 Y C -0.811 175.174 175.900 0.141 0.000 1.019 84 Y CA -1.871 56.300 58.100 0.117 0.000 1.032 84 Y CB 0.446 38.975 38.460 0.116 0.000 1.284 84 Y HN 0.580 nan 8.280 nan 0.000 0.466 85 T N 0.061 114.686 114.554 0.118 0.000 2.909 85 T HA 0.495 4.845 4.350 0.000 0.000 0.286 85 T C -0.538 174.011 174.700 -0.252 0.000 1.002 85 T CA -0.211 61.858 62.100 -0.051 0.000 1.074 85 T CB 0.763 69.707 68.868 0.126 0.000 0.984 85 T HN 0.969 nan 8.240 nan 0.000 0.495 86 H N -1.030 117.992 119.070 -0.081 0.000 2.777 86 H HA 0.305 4.861 4.556 0.000 0.000 0.244 86 H C -0.451 174.813 175.328 -0.106 0.000 1.185 86 H CA -1.219 54.718 56.048 -0.185 0.000 0.945 86 H CB -1.319 28.395 29.762 -0.080 0.000 1.994 86 H HN 0.718 nan 8.280 nan 0.000 0.638 87 Y N 0.524 120.788 120.300 -0.060 0.000 2.597 87 Y HA 0.563 5.113 4.550 0.000 0.000 0.336 87 Y C 0.451 176.342 175.900 -0.016 0.000 1.216 87 Y CA -0.746 57.347 58.100 -0.012 0.000 1.463 87 Y CB 0.419 38.864 38.460 -0.026 0.000 1.303 87 Y HN 0.335 nan 8.280 nan 0.000 0.576 88 A N 4.322 127.187 122.820 0.074 0.000 2.517 88 A HA 0.804 5.124 4.320 0.000 0.000 0.280 88 A C -0.796 176.818 177.584 0.050 0.000 1.353 88 A CA -1.086 50.952 52.037 0.002 0.000 0.907 88 A CB 0.467 19.472 19.000 0.008 0.000 1.495 88 A HN 0.833 nan 8.150 nan 0.000 0.506 89 L N 0.373 121.613 121.223 0.030 0.000 2.354 89 L HA 0.363 4.703 4.340 0.000 0.000 0.269 89 L C -0.192 176.701 176.870 0.039 0.000 1.005 89 L CA -0.936 53.924 54.840 0.033 0.000 0.819 89 L CB 1.640 43.720 42.059 0.034 0.000 1.311 89 L HN 0.745 nan 8.230 nan 0.000 0.423 90 N N 2.170 120.869 118.700 -0.001 0.000 2.458 90 N HA 0.025 4.765 4.740 0.000 0.000 0.270 90 N C 0.589 176.095 175.510 -0.007 0.000 1.102 90 N CA 0.194 53.242 53.050 -0.004 0.000 0.967 90 N CB 1.527 39.995 38.487 -0.032 0.000 1.078 90 N HN 0.637 nan 8.380 nan 0.000 0.471 91 K N 3.780 124.163 120.400 -0.028 0.000 2.063 91 K HA -0.170 4.150 4.320 0.000 0.000 0.208 91 K C 1.182 177.710 176.600 -0.121 0.000 1.048 91 K CA 1.453 57.649 56.287 -0.152 0.000 0.928 91 K CB 0.228 32.468 32.500 -0.433 0.000 0.713 91 K HN 0.520 nan 8.250 nan 0.000 0.442 92 K N -0.549 119.799 120.400 -0.087 0.000 1.991 92 K HA -0.094 4.226 4.320 0.000 0.000 0.207 92 K C 2.256 178.837 176.600 -0.032 0.000 1.045 92 K CA 1.949 58.201 56.287 -0.059 0.000 0.937 92 K CB -0.287 32.184 32.500 -0.048 0.000 0.720 92 K HN 0.334 nan 8.250 nan 0.000 0.438 93 T N -2.361 112.178 114.554 -0.026 0.000 3.067 93 T HA 0.099 4.449 4.350 0.000 0.000 0.261 93 T C 1.427 176.120 174.700 -0.011 0.000 1.110 93 T CA 0.690 62.780 62.100 -0.015 0.000 1.113 93 T CB 0.084 68.943 68.868 -0.016 0.000 0.917 93 T HN 0.413 nan 8.240 nan 0.000 0.499 94 G N 1.427 110.217 108.800 -0.015 0.000 2.168 94 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 94 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 94 G C -0.058 174.835 174.900 -0.013 0.000 0.997 94 G CA 0.490 45.584 45.100 -0.011 0.000 0.708 94 G HN 0.696 nan 8.290 nan 0.000 0.520 95 K N 0.350 120.732 120.400 -0.029 0.000 2.087 95 K HA 0.484 4.804 4.320 0.000 0.000 0.255 95 K C -2.399 174.141 176.600 -0.100 0.000 0.988 95 K CA -2.137 54.117 56.287 -0.055 0.000 0.915 95 K CB 1.075 33.541 32.500 -0.056 0.000 1.043 95 K HN -0.042 nan 8.250 nan 0.000 0.457 96 P HA -0.051 nan 4.420 nan 0.000 0.268 96 P C -1.138 175.859 177.300 -0.506 0.000 1.205 96 P CA 0.200 63.127 63.100 -0.289 0.000 0.771 96 P CB 0.449 31.841 31.700 -0.514 0.000 0.858 97 D N 1.820 122.034 120.400 -0.310 0.000 2.441 97 D HA 0.141 4.781 4.640 0.000 0.000 0.231 97 D C 0.335 176.519 176.300 -0.193 0.000 1.073 97 D CA -0.471 53.376 54.000 -0.255 0.000 0.850 97 D CB 0.363 41.125 40.800 -0.064 0.000 1.062 97 D HN 0.250 nan 8.370 nan 0.000 0.524 98 Y N 1.537 121.885 120.300 0.080 0.000 2.384 98 Y HA -0.047 4.503 4.550 0.000 0.000 0.289 98 Y C 1.042 177.013 175.900 0.118 0.000 1.152 98 Y CA 0.475 58.627 58.100 0.086 0.000 1.258 98 Y CB 0.001 38.481 38.460 0.034 0.000 0.979 98 Y HN 0.148 nan 8.280 nan 0.000 0.549 99 V N 0.402 120.444 119.914 0.212 0.000 2.349 99 V HA 0.232 4.352 4.120 0.000 0.000 0.284 99 V C 0.199 176.373 176.094 0.134 0.000 1.014 99 V CA -0.958 61.456 62.300 0.189 0.000 0.826 99 V CB 1.293 33.203 31.823 0.145 0.000 1.009 99 V HN 0.057 nan 8.190 nan 0.000 0.431 100 T N 3.279 117.937 114.554 0.174 0.000 2.874 100 T HA 0.375 4.725 4.350 0.000 0.000 0.281 100 T C -0.242 174.498 174.700 0.066 0.000 0.994 100 T CA -0.511 61.655 62.100 0.110 0.000 1.015 100 T CB 1.073 70.029 68.868 0.148 0.000 1.028 100 T HN 0.909 nan 8.240 nan 0.000 0.523 101 D N 1.033 121.455 120.400 0.037 0.000 2.549 101 D HA 0.333 4.973 4.640 0.000 0.000 0.270 101 D C 1.052 177.415 176.300 0.105 0.000 1.181 101 D CA -0.603 53.433 54.000 0.060 0.000 1.070 101 D CB 0.484 41.285 40.800 0.002 0.000 1.154 101 D HN 0.406 nan 8.370 nan 0.000 0.602 102 S N -0.679 115.138 115.700 0.195 0.000 2.402 102 S HA -0.039 4.431 4.470 0.000 0.000 0.229 102 S C 1.868 176.492 174.600 0.041 0.000 1.021 102 S CA 1.090 59.415 58.200 0.208 0.000 0.974 102 S CB -0.463 62.886 63.200 0.247 0.000 0.800 102 S HN 0.646 nan 8.310 nan 0.000 0.484 103 A N 1.892 124.702 122.820 -0.016 0.000 1.841 103 A HA 0.150 4.470 4.320 0.000 0.000 0.214 103 A C 2.401 179.865 177.584 -0.199 0.000 1.195 103 A CA 1.650 53.617 52.037 -0.116 0.000 0.611 103 A CB -1.293 17.640 19.000 -0.111 0.000 0.835 103 A HN 0.509 nan 8.150 nan 0.000 0.443 104 A N 0.232 122.945 122.820 -0.177 0.000 1.933 104 A HA -0.094 4.226 4.320 0.000 0.000 0.218 104 A C 2.487 179.946 177.584 -0.208 0.000 1.175 104 A CA 2.442 54.353 52.037 -0.210 0.000 0.628 104 A CB -0.954 17.950 19.000 -0.161 0.000 0.814 104 A HN 0.905 nan 8.150 nan 0.000 0.444 105 S N 0.283 115.900 115.700 -0.137 0.000 2.355 105 S HA 0.060 4.530 4.470 0.000 0.000 0.222 105 S C 2.148 176.484 174.600 -0.440 0.000 1.031 105 S CA 1.181 59.319 58.200 -0.104 0.000 0.993 105 S CB -0.777 62.494 63.200 0.119 0.000 0.859 105 S HN 0.866 nan 8.310 nan 0.000 0.453 106 A N 1.820 124.199 122.820 -0.735 0.000 1.933 106 A HA -0.026 4.294 4.320 0.000 0.000 0.218 106 A C 2.390 179.253 177.584 -1.202 0.000 1.175 106 A CA 2.000 53.066 52.037 -1.618 0.000 0.628 106 A CB -1.639 16.870 19.000 -0.818 0.000 0.814 106 A HN 0.535 nan 8.150 nan 0.000 0.444 107 T N 0.291 114.457 114.554 -0.646 0.000 2.746 107 T HA -0.052 4.298 4.350 0.000 0.000 0.267 107 T C 2.210 176.642 174.700 -0.447 0.000 1.039 107 T CA 1.563 63.380 62.100 -0.471 0.000 1.142 107 T CB -0.434 68.229 68.868 -0.342 0.000 0.866 107 T HN 0.610 nan 8.240 nan 0.000 0.444 108 A N 1.410 123.994 122.820 -0.394 0.000 1.883 108 A HA -0.120 4.200 4.320 0.000 0.000 0.217 108 A C 2.148 179.658 177.584 -0.125 0.000 1.186 108 A CA 1.940 53.827 52.037 -0.250 0.000 0.624 108 A CB -1.075 17.822 19.000 -0.171 0.000 0.822 108 A HN 0.870 nan 8.150 nan 0.000 0.444 109 W N 0.931 122.222 121.300 -0.016 0.000 2.658 109 W HA 0.059 4.719 4.660 0.000 0.000 0.263 109 W C 1.828 178.435 176.519 0.147 0.000 1.274 109 W CA 1.182 58.582 57.345 0.090 0.000 1.343 109 W CB -0.954 28.584 29.460 0.129 0.000 1.106 109 W HN 0.317 nan 8.180 nan 0.000 0.615 110 S N -0.266 115.317 115.700 -0.195 0.000 2.470 110 S HA -0.032 4.438 4.470 0.000 0.000 0.225 110 S C 1.570 176.114 174.600 -0.094 0.000 1.006 110 S CA 1.154 59.348 58.200 -0.010 0.000 0.934 110 S CB -0.906 62.190 63.200 -0.174 0.000 0.778 110 S HN 0.412 nan 8.310 nan 0.000 0.517 111 T N -3.810 110.455 114.554 -0.482 0.000 2.958 111 T HA 0.516 4.866 4.350 0.000 0.000 0.256 111 T C 1.491 175.224 174.700 -1.611 0.000 0.983 111 T CA 0.690 62.252 62.100 -0.897 0.000 0.924 111 T CB 0.060 68.656 68.868 -0.453 0.000 1.136 111 T HN 1.178 nan 8.240 nan 0.000 0.506 112 G N 0.761 108.903 108.800 -1.096 0.000 2.137 112 G HA2 -0.114 3.846 3.960 0.000 0.000 0.237 112 G HA3 -0.114 3.846 3.960 0.000 0.000 0.237 112 G C -0.009 174.718 174.900 -0.290 0.000 1.002 112 G CA 0.174 44.862 45.100 -0.686 0.000 0.702 112 G HN 1.324 nan 8.290 nan 0.000 0.515 113 V N -0.297 119.404 119.914 -0.356 0.000 2.888 113 V HA 0.708 4.828 4.120 0.000 0.000 0.309 113 V C -0.063 175.885 176.094 -0.244 0.000 1.114 113 V CA -1.292 60.838 62.300 -0.284 0.000 0.940 113 V CB 1.756 33.303 31.823 -0.460 0.000 1.021 113 V HN 0.198 nan 8.190 nan 0.000 0.426 114 K N 2.508 122.797 120.400 -0.185 0.000 2.180 114 K HA 0.529 4.849 4.320 0.000 0.000 0.251 114 K C -0.038 176.471 176.600 -0.151 0.000 1.014 114 K CA 0.068 56.251 56.287 -0.173 0.000 0.913 114 K CB 1.319 33.736 32.500 -0.139 0.000 1.008 114 K HN 0.919 nan 8.250 nan 0.000 0.490 115 T N -0.511 113.964 114.554 -0.132 0.000 2.661 115 T HA 0.415 4.765 4.350 0.000 0.000 0.305 115 T C -1.613 173.055 174.700 -0.055 0.000 1.441 115 T CA -0.767 61.274 62.100 -0.099 0.000 0.999 115 T CB 0.263 69.002 68.868 -0.215 0.000 1.650 115 T HN 0.418 nan 8.240 nan 0.000 0.489 116 Y N 0.842 121.103 120.300 -0.066 0.000 2.354 116 Y HA 0.710 5.261 4.550 0.000 0.000 0.322 116 Y C 0.384 176.258 175.900 -0.044 0.000 1.253 116 Y CA -1.397 56.673 58.100 -0.050 0.000 1.272 116 Y CB 0.081 38.517 38.460 -0.040 0.000 1.255 116 Y HN 0.381 nan 8.280 nan 0.000 0.500 117 N N 1.323 120.050 118.700 0.044 0.000 2.411 117 N HA 0.284 5.024 4.740 0.000 0.000 0.265 117 N C 0.990 176.475 175.510 -0.042 0.000 1.266 117 N CA 1.398 54.432 53.050 -0.026 0.000 0.889 117 N CB 0.749 39.249 38.487 0.022 0.000 1.069 117 N HN 1.105 nan 8.380 nan 0.000 0.476 118 G N 0.083 108.795 108.800 -0.146 0.000 2.218 118 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 118 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 118 G C 0.141 174.909 174.900 -0.220 0.000 0.994 118 G CA 0.045 45.081 45.100 -0.107 0.000 0.637 118 G HN 0.875 nan 8.290 nan 0.000 0.505 119 A N 0.336 122.827 122.820 -0.547 0.000 2.316 119 A HA 0.815 5.135 4.320 0.000 0.000 0.284 119 A C -0.079 177.315 177.584 -0.317 0.000 1.115 119 A CA -0.069 51.648 52.037 -0.535 0.000 0.812 119 A CB 0.673 19.046 19.000 -1.045 0.000 1.064 119 A HN 0.823 nan 8.150 nan 0.000 0.489 120 L N 1.870 122.974 121.223 -0.199 0.000 2.343 120 L HA 0.535 4.875 4.340 0.000 0.000 0.278 120 L C 1.122 177.897 176.870 -0.158 0.000 0.996 120 L CA 0.114 54.843 54.840 -0.186 0.000 0.831 120 L CB 1.707 43.675 42.059 -0.151 0.000 1.232 120 L HN 1.213 nan 8.230 nan 0.000 0.413 121 G N 2.899 111.588 108.800 -0.186 0.000 2.203 121 G HA2 -0.223 3.737 3.960 0.000 0.000 0.263 121 G HA3 -0.223 3.737 3.960 0.000 0.000 0.263 121 G C -0.089 174.888 174.900 0.127 0.000 1.012 121 G CA 0.504 45.543 45.100 -0.101 0.000 0.749 121 G HN 0.670 nan 8.290 nan 0.000 0.512 122 V N -2.525 117.418 119.914 0.047 0.000 2.876 122 V HA 0.833 4.954 4.120 0.000 0.000 0.312 122 V C 0.127 176.278 176.094 0.095 0.000 1.085 122 V CA -0.658 61.713 62.300 0.119 0.000 0.945 122 V CB 2.117 34.001 31.823 0.103 0.000 1.017 122 V HN 0.356 nan 8.190 nan 0.000 0.428 123 D N 2.746 123.260 120.400 0.191 0.000 2.440 123 D HA 0.205 4.845 4.640 0.000 0.000 0.269 123 D C 1.072 177.439 176.300 0.113 0.000 1.249 123 D CA -0.557 53.499 54.000 0.093 0.000 1.055 123 D CB 0.599 41.474 40.800 0.125 0.000 1.104 123 D HN 0.466 nan 8.370 nan 0.000 0.561 124 I N -0.563 120.008 120.570 0.001 0.000 2.423 124 I HA -0.219 3.951 4.170 0.000 0.000 0.254 124 I C 1.457 177.577 176.117 0.006 0.000 1.151 124 I CA 1.584 62.892 61.300 0.013 0.000 1.421 124 I CB -0.673 37.237 38.000 -0.151 0.000 1.079 124 I HN 0.387 nan 8.210 nan 0.000 0.431 125 H N 0.424 119.554 119.070 0.100 0.000 2.526 125 H HA 0.182 4.738 4.556 0.000 0.000 0.274 125 H C 0.280 175.645 175.328 0.063 0.000 0.999 125 H CA 0.285 56.367 56.048 0.057 0.000 1.157 125 H CB 0.082 29.872 29.762 0.047 0.000 1.407 125 H HN 0.311 nan 8.280 nan 0.000 0.568 126 E N 0.278 120.599 120.200 0.202 0.000 3.070 126 E HA -0.227 4.123 4.350 0.000 0.000 0.285 126 E C 0.136 176.800 176.600 0.107 0.000 0.972 126 E CA 0.297 56.797 56.400 0.166 0.000 0.915 126 E CB -0.822 28.954 29.700 0.126 0.000 1.466 126 E HN 0.481 nan 8.360 nan 0.000 0.432 127 K N 1.811 122.274 120.400 0.106 0.000 2.172 127 K HA 0.170 4.490 4.320 0.000 0.000 0.276 127 K C -0.403 176.145 176.600 -0.086 0.000 1.013 127 K CA -0.516 55.766 56.287 -0.008 0.000 0.913 127 K CB 0.799 33.293 32.500 -0.010 0.000 1.055 127 K HN -0.165 nan 8.250 nan 0.000 0.461 128 D N 2.669 122.965 120.400 -0.174 0.000 2.372 128 D HA 0.177 4.817 4.640 0.000 0.000 0.243 128 D C -0.343 175.720 176.300 -0.395 0.000 1.121 128 D CA 0.391 54.275 54.000 -0.193 0.000 0.898 128 D CB 0.545 41.139 40.800 -0.343 0.000 1.202 128 D HN 0.413 nan 8.370 nan 0.000 0.428 129 H N 0.711 119.768 119.070 -0.021 0.000 2.806 129 H HA 0.305 4.861 4.556 0.000 0.000 0.367 129 H C -2.335 173.019 175.328 0.044 0.000 1.136 129 H CA -1.506 54.519 56.048 -0.038 0.000 1.178 129 H CB 2.302 32.013 29.762 -0.084 0.000 1.718 129 H HN 0.224 nan 8.280 nan 0.000 0.540 130 P HA -0.004 nan 4.420 nan 0.000 0.271 130 P C 0.189 177.560 177.300 0.118 0.000 1.218 130 P CA -0.193 62.996 63.100 0.148 0.000 0.780 130 P CB 1.039 32.789 31.700 0.084 0.000 0.901 131 T N -0.433 114.191 114.554 0.116 0.000 2.881 131 T HA 0.194 4.544 4.350 0.000 0.000 0.278 131 T C 1.296 176.041 174.700 0.076 0.000 0.982 131 T CA -0.673 61.456 62.100 0.048 0.000 0.989 131 T CB 0.537 69.387 68.868 -0.031 0.000 1.058 131 T HN 0.190 nan 8.240 nan 0.000 0.529 132 I N 0.930 121.544 120.570 0.073 0.000 2.335 132 I HA -0.032 4.138 4.170 0.000 0.000 0.251 132 I C 2.083 177.953 176.117 -0.412 0.000 1.129 132 I CA 1.149 62.344 61.300 -0.174 0.000 1.402 132 I CB -0.587 37.223 38.000 -0.316 0.000 1.069 132 I HN 0.785 nan 8.210 nan 0.000 0.424 133 L N -0.075 120.938 121.223 -0.350 0.000 2.056 133 L HA -0.203 4.137 4.340 0.000 0.000 0.207 133 L C 2.364 179.197 176.870 -0.062 0.000 1.078 133 L CA 1.554 56.264 54.840 -0.216 0.000 0.749 133 L CB -0.443 41.637 42.059 0.035 0.000 0.901 133 L HN 0.264 nan 8.230 nan 0.000 0.433 134 E N -0.321 119.868 120.200 -0.019 0.000 2.051 134 E HA -0.266 4.084 4.350 0.000 0.000 0.192 134 E C 2.203 178.807 176.600 0.006 0.000 0.991 134 E CA 1.821 58.235 56.400 0.024 0.000 0.799 134 E CB -0.213 29.526 29.700 0.066 0.000 0.748 134 E HN 0.548 nan 8.360 nan 0.000 0.449 135 M N 0.506 120.097 119.600 -0.015 0.000 2.159 135 M HA -0.147 4.333 4.480 0.000 0.000 0.263 135 M C 2.485 178.761 176.300 -0.040 0.000 1.063 135 M CA 1.427 56.715 55.300 -0.021 0.000 1.110 135 M CB -0.230 32.354 32.600 -0.026 0.000 1.374 135 M HN 0.134 nan 8.290 nan 0.000 0.411 136 A N 0.302 123.075 122.820 -0.079 0.000 1.877 136 A HA -0.173 4.147 4.320 0.000 0.000 0.216 136 A C 2.235 179.830 177.584 0.018 0.000 1.186 136 A CA 1.601 53.614 52.037 -0.040 0.000 0.620 136 A CB -0.660 18.309 19.000 -0.052 0.000 0.822 136 A HN 0.329 nan 8.150 nan 0.000 0.443 137 K N -0.044 120.373 120.400 0.029 0.000 2.160 137 K HA -0.149 4.171 4.320 0.000 0.000 0.206 137 K C 2.031 178.651 176.600 0.033 0.000 1.047 137 K CA 1.423 57.738 56.287 0.046 0.000 0.930 137 K CB -0.332 32.199 32.500 0.050 0.000 0.720 137 K HN 0.410 nan 8.250 nan 0.000 0.450 138 A N 0.471 123.304 122.820 0.022 0.000 1.970 138 A HA 0.050 4.370 4.320 0.000 0.000 0.216 138 A C 2.156 179.751 177.584 0.017 0.000 1.170 138 A CA 1.385 53.434 52.037 0.020 0.000 0.645 138 A CB -0.308 18.703 19.000 0.017 0.000 0.816 138 A HN 0.368 nan 8.150 nan 0.000 0.447 139 A N -1.811 121.017 122.820 0.014 0.000 2.167 139 A HA 0.382 4.702 4.320 0.000 0.000 0.214 139 A C 1.817 179.414 177.584 0.023 0.000 1.151 139 A CA 1.432 53.476 52.037 0.013 0.000 0.735 139 A CB -0.696 18.305 19.000 0.003 0.000 0.802 139 A HN 1.788 nan 8.150 nan 0.000 0.467 140 G N -2.405 106.413 108.800 0.031 0.000 2.179 140 G HA2 -0.138 3.822 3.960 0.000 0.000 0.220 140 G HA3 -0.138 3.822 3.960 0.000 0.000 0.220 140 G C -0.073 174.860 174.900 0.055 0.000 0.990 140 G CA 0.058 45.180 45.100 0.038 0.000 0.646 140 G HN 0.312 nan 8.290 nan 0.000 0.517 141 L N 1.466 122.729 121.223 0.067 0.000 2.452 141 L HA 0.710 5.050 4.340 0.000 0.000 0.267 141 L C 1.214 178.161 176.870 0.128 0.000 1.188 141 L CA 0.651 55.553 54.840 0.104 0.000 0.821 141 L CB 0.812 42.938 42.059 0.112 0.000 1.102 141 L HN 0.525 nan 8.230 nan 0.000 0.470 142 A N 0.886 123.807 122.820 0.169 0.000 2.322 142 A HA 0.656 4.977 4.320 0.000 0.000 0.269 142 A C -0.083 177.630 177.584 0.214 0.000 1.094 142 A CA -0.042 52.085 52.037 0.150 0.000 0.807 142 A CB 0.142 19.211 19.000 0.116 0.000 1.047 142 A HN 0.750 nan 8.150 nan 0.000 0.487 143 T N -1.022 113.634 114.554 0.170 0.000 2.893 143 T HA 0.741 5.091 4.350 0.000 0.000 0.293 143 T C -0.197 174.591 174.700 0.146 0.000 1.027 143 T CA -0.029 62.211 62.100 0.235 0.000 0.988 143 T CB 1.754 70.775 68.868 0.256 0.000 1.043 143 T HN 1.443 nan 8.240 nan 0.000 0.461 144 G N 0.569 109.447 108.800 0.130 0.000 2.574 144 G HA2 0.653 4.613 3.960 0.000 0.000 0.299 144 G HA3 0.653 4.613 3.960 0.000 0.000 0.299 144 G C -1.577 173.357 174.900 0.057 0.000 1.298 144 G CA -1.020 44.107 45.100 0.046 0.000 0.952 144 G HN 0.984 nan 8.290 nan 0.000 0.477 145 N N -0.378 118.352 118.700 0.050 0.000 2.594 145 N HA 0.402 5.142 4.740 0.000 0.000 0.280 145 N C -1.342 174.193 175.510 0.041 0.000 1.156 145 N CA -0.515 52.575 53.050 0.066 0.000 0.831 145 N CB 2.100 40.647 38.487 0.099 0.000 1.379 145 N HN 0.539 nan 8.380 nan 0.000 0.536 146 V N 1.593 121.520 119.914 0.022 0.000 2.769 146 V HA 0.931 5.051 4.120 0.000 0.000 0.312 146 V C -0.796 175.314 176.094 0.027 0.000 1.061 146 V CA -0.156 62.159 62.300 0.026 0.000 0.931 146 V CB 1.709 33.537 31.823 0.009 0.000 1.010 146 V HN 0.577 nan 8.190 nan 0.000 0.433 147 S N 2.489 118.214 115.700 0.041 0.000 2.567 147 S HA 0.485 4.955 4.470 0.000 0.000 0.270 147 S C 0.300 174.928 174.600 0.047 0.000 1.152 147 S CA 0.154 58.376 58.200 0.036 0.000 0.835 147 S CB 1.739 64.966 63.200 0.044 0.000 1.115 147 S HN 1.701 nan 8.310 nan 0.000 0.459 148 T N 0.451 115.023 114.554 0.030 0.000 3.107 148 T HA 0.614 4.964 4.350 0.000 0.000 0.249 148 T C 0.746 175.474 174.700 0.046 0.000 1.096 148 T CA 0.372 62.492 62.100 0.033 0.000 1.012 148 T CB -0.031 68.836 68.868 -0.001 0.000 0.977 148 T HN 0.947 nan 8.240 nan 0.000 0.527 149 A N 1.058 123.907 122.820 0.049 0.000 2.326 149 A HA 0.639 4.959 4.320 0.000 0.000 0.303 149 A C -0.145 177.468 177.584 0.050 0.000 1.164 149 A CA -0.929 51.141 52.037 0.055 0.000 0.929 149 A CB 0.579 19.614 19.000 0.059 0.000 1.363 149 A HN 0.420 nan 8.150 nan 0.000 0.498 150 E N -0.212 120.017 120.200 0.048 0.000 2.415 150 E HA 0.057 4.407 4.350 0.000 0.000 0.263 150 E C 0.290 176.877 176.600 -0.022 0.000 0.995 150 E CA -0.418 55.998 56.400 0.027 0.000 0.915 150 E CB 0.399 30.124 29.700 0.041 0.000 0.951 150 E HN 0.448 nan 8.360 nan 0.000 0.449 151 L N 3.422 124.637 121.223 -0.013 0.000 2.349 151 L HA -0.190 4.150 4.340 0.000 0.000 0.220 151 L C 1.574 178.379 176.870 -0.109 0.000 1.130 151 L CA 1.722 56.548 54.840 -0.023 0.000 0.791 151 L CB -0.568 41.507 42.059 0.026 0.000 0.918 151 L HN 0.546 nan 8.230 nan 0.000 0.444 152 Q N -1.101 118.556 119.800 -0.238 0.000 2.403 152 Q HA 0.193 4.533 4.340 0.000 0.000 0.203 152 Q C 1.168 176.836 176.000 -0.553 0.000 0.932 152 Q CA 0.271 55.769 55.803 -0.509 0.000 0.945 152 Q CB -0.128 28.052 28.738 -0.930 0.000 1.045 152 Q HN 0.405 nan 8.270 nan 0.000 0.511 153 G N -0.165 108.473 108.800 -0.268 0.000 2.594 153 G HA2 0.252 4.212 3.960 0.000 0.000 0.243 153 G HA3 0.252 4.212 3.960 0.000 0.000 0.243 153 G C 0.842 175.701 174.900 -0.067 0.000 1.229 153 G CA 0.052 45.094 45.100 -0.097 0.000 0.843 153 G HN 0.266 nan 8.290 nan 0.000 0.578 154 A N 0.876 123.697 122.820 0.000 0.000 1.873 154 A HA -0.130 4.190 4.320 0.000 0.000 0.218 154 A C 2.552 180.117 177.584 -0.031 0.000 1.193 154 A CA 2.726 54.752 52.037 -0.018 0.000 0.629 154 A CB -1.172 17.838 19.000 0.015 0.000 0.826 154 A HN 0.659 nan 8.150 nan 0.000 0.447 155 T N 0.450 115.025 114.554 0.035 0.000 2.652 155 T HA -0.097 4.253 4.350 0.000 0.000 0.267 155 T C -0.101 174.651 174.700 0.086 0.000 1.039 155 T CA 1.754 63.910 62.100 0.093 0.000 1.153 155 T CB -1.223 67.757 68.868 0.187 0.000 0.863 155 T HN 0.566 nan 8.240 nan 0.000 0.428 156 P HA 0.174 nan 4.420 nan 0.000 0.221 156 P C 1.498 178.798 177.300 -0.001 0.000 1.155 156 P CA 1.065 64.196 63.100 0.052 0.000 0.812 156 P CB -0.159 31.563 31.700 0.035 0.000 0.801 157 A N 1.142 123.929 122.820 -0.055 0.000 1.940 157 A HA -0.075 4.245 4.320 0.000 0.000 0.219 157 A C 2.467 179.975 177.584 -0.126 0.000 1.176 157 A CA 2.020 53.996 52.037 -0.101 0.000 0.631 157 A CB -1.594 17.321 19.000 -0.143 0.000 0.814 157 A HN 0.222 nan 8.150 nan 0.000 0.446 158 A N -0.584 122.153 122.820 -0.138 0.000 2.131 158 A HA -0.007 4.313 4.320 0.000 0.000 0.220 158 A C 1.972 179.439 177.584 -0.195 0.000 1.158 158 A CA 1.403 53.313 52.037 -0.212 0.000 0.665 158 A CB -0.489 18.333 19.000 -0.296 0.000 0.795 158 A HN 0.508 nan 8.150 nan 0.000 0.460 159 L N -0.934 120.235 121.223 -0.091 0.000 2.446 159 L HA 0.008 4.348 4.340 0.000 0.000 0.219 159 L C 1.783 178.614 176.870 -0.065 0.000 1.116 159 L CA 0.896 55.717 54.840 -0.032 0.000 0.844 159 L CB 0.272 42.395 42.059 0.107 0.000 0.970 159 L HN 0.416 nan 8.230 nan 0.000 0.457 160 V N -5.114 114.740 119.914 -0.101 0.000 3.398 160 V HA 0.577 4.697 4.120 0.000 0.000 0.298 160 V C 0.382 176.388 176.094 -0.148 0.000 1.496 160 V CA -0.064 62.187 62.300 -0.081 0.000 1.044 160 V CB 0.276 32.091 31.823 -0.014 0.000 0.880 160 V HN 0.075 nan 8.190 nan 0.000 0.443 161 A N 0.211 122.865 122.820 -0.277 0.000 2.435 161 A HA 0.845 5.165 4.320 0.000 0.000 0.304 161 A C -1.036 176.283 177.584 -0.442 0.000 1.064 161 A CA -0.494 51.393 52.037 -0.249 0.000 0.727 161 A CB 1.101 20.019 19.000 -0.137 0.000 1.284 161 A HN 0.522 nan 8.150 nan 0.000 0.415 162 H N 1.361 120.409 119.070 -0.037 0.000 2.887 162 H HA 0.559 5.115 4.556 0.000 0.000 0.300 162 H C -1.328 173.985 175.328 -0.024 0.000 1.038 162 H CA -0.323 55.704 56.048 -0.036 0.000 1.352 162 H CB 1.298 31.043 29.762 -0.030 0.000 1.473 162 H HN 0.373 nan 8.280 nan 0.000 0.503 163 V N 1.966 121.908 119.914 0.046 0.000 3.078 163 V HA 0.107 4.228 4.120 0.000 0.000 0.311 163 V C 1.230 177.345 176.094 0.036 0.000 1.138 163 V CA -0.414 61.908 62.300 0.038 0.000 1.007 163 V CB 2.632 34.461 31.823 0.011 0.000 1.045 163 V HN 0.898 nan 8.190 nan 0.000 0.432 164 T N -1.189 113.404 114.554 0.066 0.000 3.067 164 T HA 0.150 4.500 4.350 0.000 0.000 0.257 164 T C 0.611 175.387 174.700 0.126 0.000 1.105 164 T CA 0.719 62.893 62.100 0.123 0.000 1.104 164 T CB 0.161 69.115 68.868 0.145 0.000 0.925 164 T HN 0.594 nan 8.240 nan 0.000 0.498 165 S N 0.905 116.648 115.700 0.071 0.000 2.619 165 S HA 0.378 4.848 4.470 0.000 0.000 0.280 165 S C 0.916 175.543 174.600 0.045 0.000 1.150 165 S CA -1.030 57.208 58.200 0.063 0.000 0.978 165 S CB 1.353 64.593 63.200 0.067 0.000 1.041 165 S HN 0.493 nan 8.310 nan 0.000 0.485 166 R N 3.555 124.074 120.500 0.032 0.000 2.303 166 R HA 0.005 4.345 4.340 0.000 0.000 0.225 166 R C 1.005 177.418 176.300 0.190 0.000 1.114 166 R CA 1.175 57.315 56.100 0.067 0.000 1.007 166 R CB -0.376 29.951 30.300 0.045 0.000 0.861 166 R HN 0.486 nan 8.270 nan 0.000 0.471 167 K N 0.378 120.852 120.400 0.123 0.000 2.486 167 K HA 0.070 4.390 4.320 0.000 0.000 0.194 167 K C 0.109 176.782 176.600 0.123 0.000 1.033 167 K CA 0.292 56.620 56.287 0.069 0.000 1.004 167 K CB 0.274 32.748 32.500 -0.044 0.000 0.798 167 K HN 0.159 nan 8.250 nan 0.000 0.495 168 c N 2.621 121.315 118.600 0.156 0.000 3.183 168 c HA 0.114 4.684 4.570 0.000 0.000 0.545 168 c C 1.354 175.563 174.090 0.198 0.000 1.044 168 c CA -0.847 55.557 56.329 0.126 0.000 1.117 168 c CB -2.288 40.261 42.510 0.064 0.000 1.393 168 c HN 0.349 nan 8.230 nan 0.000 0.611 169 Y N 1.780 122.050 120.300 -0.050 0.000 2.070 169 Y HA 0.078 4.628 4.550 0.000 0.000 0.279 169 Y C 1.918 177.756 175.900 -0.104 0.000 1.134 169 Y CA 1.701 59.760 58.100 -0.069 0.000 1.113 169 Y CB -0.879 37.546 38.460 -0.058 0.000 0.981 169 Y HN 0.532 nan 8.280 nan 0.000 0.487 170 G N -2.710 106.140 108.800 0.083 0.000 3.211 170 G HA2 0.370 4.330 3.960 0.000 0.000 0.262 170 G HA3 0.370 4.330 3.960 0.000 0.000 0.262 170 G C -2.111 172.781 174.900 -0.014 0.000 1.352 170 G CA -1.044 44.040 45.100 -0.027 0.000 1.004 170 G HN -0.169 nan 8.290 nan 0.000 0.559 171 P HA -0.123 nan 4.420 nan 0.000 0.216 171 P C 2.169 179.465 177.300 -0.006 0.000 1.157 171 P CA 2.167 65.259 63.100 -0.013 0.000 0.880 171 P CB 0.147 31.839 31.700 -0.013 0.000 0.791 172 S N -0.310 115.385 115.700 -0.008 0.000 2.359 172 S HA -0.200 4.270 4.470 0.000 0.000 0.222 172 S C 1.809 176.403 174.600 -0.010 0.000 1.038 172 S CA 1.433 59.627 58.200 -0.009 0.000 1.051 172 S CB -0.819 62.373 63.200 -0.013 0.000 0.944 172 S HN 0.258 nan 8.310 nan 0.000 0.433 173 K N 0.460 120.855 120.400 -0.010 0.000 2.148 173 K HA -0.027 4.293 4.320 0.000 0.000 0.204 173 K C 2.325 178.927 176.600 0.002 0.000 1.050 173 K CA 1.392 57.671 56.287 -0.013 0.000 0.942 173 K CB -0.459 32.027 32.500 -0.024 0.000 0.724 173 K HN 0.352 nan 8.250 nan 0.000 0.446 174 T N 0.808 115.369 114.554 0.011 0.000 2.737 174 T HA -0.097 4.253 4.350 0.000 0.000 0.265 174 T C 2.087 176.792 174.700 0.009 0.000 1.038 174 T CA 1.380 63.488 62.100 0.014 0.000 1.144 174 T CB -0.168 68.708 68.868 0.014 0.000 0.866 174 T HN 0.127 nan 8.240 nan 0.000 0.434 175 S N 1.916 117.618 115.700 0.004 0.000 2.374 175 S HA -0.190 4.280 4.470 0.000 0.000 0.227 175 S C 2.211 176.811 174.600 0.000 0.000 1.037 175 S CA 1.564 59.765 58.200 0.002 0.000 1.024 175 S CB -0.342 62.858 63.200 -0.000 0.000 0.861 175 S HN 0.788 nan 8.310 nan 0.000 0.456 176 Q N -0.301 119.497 119.800 -0.003 0.000 2.384 176 Q HA 0.229 4.569 4.340 0.000 0.000 0.207 176 Q C 1.257 177.255 176.000 -0.003 0.000 0.904 176 Q CA 0.440 56.240 55.803 -0.005 0.000 0.933 176 Q CB 0.060 28.792 28.738 -0.010 0.000 1.077 176 Q HN 0.322 nan 8.270 nan 0.000 0.522 177 K N -0.464 119.937 120.400 0.001 0.000 2.436 177 K HA 0.259 4.579 4.320 0.000 0.000 0.198 177 K C -0.124 176.486 176.600 0.018 0.000 1.174 177 K CA 0.128 56.418 56.287 0.006 0.000 0.951 177 K CB 1.389 33.891 32.500 0.003 0.000 1.040 177 K HN 0.038 nan 8.250 nan 0.000 0.536 178 c N 2.200 120.812 118.600 0.019 0.000 3.401 178 c HA 0.281 4.851 4.570 0.000 0.000 0.204 178 c C -2.004 172.097 174.090 0.019 0.000 1.522 178 c CA -1.326 55.019 56.329 0.026 0.000 1.409 178 c CB 0.317 42.847 42.510 0.034 0.000 1.967 178 c HN 0.195 nan 8.230 nan 0.000 0.496 179 P HA -0.114 nan 4.420 nan 0.000 0.216 179 P C 1.719 179.026 177.300 0.010 0.000 1.153 179 P CA 1.801 64.906 63.100 0.009 0.000 0.858 179 P CB 0.148 31.852 31.700 0.005 0.000 0.789 180 G N -1.372 107.436 108.800 0.013 0.000 2.559 180 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 180 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 180 G C 1.152 176.061 174.900 0.016 0.000 1.126 180 G CA 0.553 45.660 45.100 0.013 0.000 0.778 180 G HN 0.342 nan 8.290 nan 0.000 0.543 181 N N -0.072 118.641 118.700 0.020 0.000 2.282 181 N HA 0.310 5.050 4.740 0.000 0.000 0.185 181 N C 1.008 176.529 175.510 0.019 0.000 1.099 181 N CA 0.053 53.117 53.050 0.023 0.000 0.878 181 N CB 0.459 38.965 38.487 0.031 0.000 0.993 181 N HN 0.243 nan 8.380 nan 0.000 0.481 182 A N 0.957 123.786 122.820 0.015 0.000 2.566 182 A HA -0.041 4.279 4.320 0.000 0.000 0.245 182 A C 1.301 178.893 177.584 0.013 0.000 1.056 182 A CA -0.094 51.951 52.037 0.012 0.000 0.757 182 A CB 0.025 19.031 19.000 0.009 0.000 0.979 182 A HN 0.297 nan 8.150 nan 0.000 0.508 183 L N 2.533 123.765 121.223 0.016 0.000 2.043 183 L HA -0.192 4.148 4.340 0.000 0.000 0.212 183 L C 2.206 179.085 176.870 0.015 0.000 1.075 183 L CA 2.711 57.564 54.840 0.022 0.000 0.752 183 L CB -0.619 41.459 42.059 0.031 0.000 0.891 183 L HN 0.859 nan 8.230 nan 0.000 0.432 184 E N -0.521 119.686 120.200 0.011 0.000 2.085 184 E HA -0.188 4.162 4.350 0.000 0.000 0.194 184 E C 1.576 178.178 176.600 0.003 0.000 0.994 184 E CA 1.167 57.570 56.400 0.006 0.000 0.801 184 E CB -0.374 29.329 29.700 0.004 0.000 0.743 184 E HN 0.256 nan 8.360 nan 0.000 0.453 185 K N 0.016 120.419 120.400 0.004 0.000 2.569 185 K HA 0.124 4.444 4.320 0.000 0.000 0.193 185 K C 0.851 177.453 176.600 0.002 0.000 1.026 185 K CA 0.721 57.010 56.287 0.002 0.000 1.093 185 K CB -0.074 32.427 32.500 0.003 0.000 0.849 185 K HN 0.348 nan 8.250 nan 0.000 0.509 186 G N 0.781 109.583 108.800 0.004 0.000 2.147 186 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 186 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 186 G C 0.454 175.357 174.900 0.005 0.000 1.005 186 G CA 0.128 45.230 45.100 0.003 0.000 0.713 186 G HN 0.561 nan 8.290 nan 0.000 0.515 187 G N -1.173 107.633 108.800 0.010 0.000 2.535 187 G HA2 0.574 4.534 3.960 0.000 0.000 0.303 187 G HA3 0.574 4.534 3.960 0.000 0.000 0.303 187 G C 0.833 175.744 174.900 0.019 0.000 1.237 187 G CA -0.047 45.060 45.100 0.012 0.000 0.986 187 G HN 0.249 nan 8.290 nan 0.000 0.494 188 K N -0.491 119.922 120.400 0.022 0.000 2.365 188 K HA 0.223 4.543 4.320 0.000 0.000 0.199 188 K C 1.209 177.832 176.600 0.038 0.000 1.045 188 K CA 0.882 57.189 56.287 0.033 0.000 0.962 188 K CB -0.065 32.459 32.500 0.040 0.000 0.759 188 K HN 0.927 nan 8.250 nan 0.000 0.469 189 G N 0.648 109.465 108.800 0.029 0.000 2.462 189 G HA2 -0.191 3.769 3.960 0.000 0.000 0.685 189 G HA3 -0.191 3.769 3.960 0.000 0.000 0.685 189 G C -0.343 174.562 174.900 0.008 0.000 1.295 189 G CA -0.477 44.634 45.100 0.020 0.000 0.941 189 G HN 0.193 nan 8.290 nan 0.000 0.554 190 S N -0.938 114.756 115.700 -0.010 0.000 2.617 190 S HA 0.497 4.967 4.470 0.000 0.000 0.255 190 S C 1.848 176.420 174.600 -0.047 0.000 1.318 190 S CA 0.214 58.402 58.200 -0.021 0.000 0.978 190 S CB 0.699 63.878 63.200 -0.034 0.000 0.961 190 S HN 0.920 nan 8.310 nan 0.000 0.582 191 I N 0.876 121.408 120.570 -0.063 0.000 2.163 191 I HA -0.202 3.968 4.170 0.000 0.000 0.243 191 I C 2.788 178.817 176.117 -0.146 0.000 1.085 191 I CA 1.712 62.949 61.300 -0.106 0.000 1.347 191 I CB -1.098 36.810 38.000 -0.154 0.000 1.044 191 I HN 0.734 nan 8.210 nan 0.000 0.408 192 T N 0.217 114.644 114.554 -0.211 0.000 2.684 192 T HA -0.224 4.126 4.350 0.000 0.000 0.267 192 T C 1.743 176.288 174.700 -0.258 0.000 1.036 192 T CA 1.684 63.585 62.100 -0.331 0.000 1.148 192 T CB -0.372 68.164 68.868 -0.553 0.000 0.863 192 T HN 0.431 nan 8.240 nan 0.000 0.436 193 E N 0.944 121.033 120.200 -0.185 0.000 2.110 193 E HA -0.142 4.208 4.350 0.000 0.000 0.193 193 E C 2.534 179.100 176.600 -0.057 0.000 0.988 193 E CA 0.900 57.233 56.400 -0.112 0.000 0.804 193 E CB -0.130 29.538 29.700 -0.054 0.000 0.745 193 E HN 0.569 nan 8.360 nan 0.000 0.458 194 Q N 0.408 120.182 119.800 -0.043 0.000 2.167 194 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 194 Q C 2.390 178.386 176.000 -0.007 0.000 0.970 194 Q CA 0.653 56.455 55.803 -0.001 0.000 0.855 194 Q CB -0.059 28.687 28.738 0.013 0.000 0.911 194 Q HN 0.322 nan 8.270 nan 0.000 0.438 195 L N 0.348 121.545 121.223 -0.044 0.000 2.046 195 L HA -0.195 4.145 4.340 0.000 0.000 0.208 195 L C 1.919 178.791 176.870 0.004 0.000 1.077 195 L CA 0.852 55.680 54.840 -0.021 0.000 0.747 195 L CB -0.094 41.941 42.059 -0.040 0.000 0.896 195 L HN 0.190 nan 8.230 nan 0.000 0.432 196 L N 0.373 121.563 121.223 -0.054 0.000 2.131 196 L HA -0.184 4.156 4.340 0.000 0.000 0.210 196 L C 2.314 179.231 176.870 0.078 0.000 1.092 196 L CA 1.433 56.232 54.840 -0.068 0.000 0.759 196 L CB -1.453 40.500 42.059 -0.176 0.000 0.903 196 L HN 0.391 nan 8.230 nan 0.000 0.435 197 N N -0.550 118.180 118.700 0.050 0.000 2.250 197 N HA -0.038 4.702 4.740 0.000 0.000 0.181 197 N C 1.856 177.423 175.510 0.096 0.000 1.017 197 N CA 1.228 54.325 53.050 0.078 0.000 0.866 197 N CB -0.039 38.492 38.487 0.072 0.000 0.985 197 N HN 0.298 nan 8.380 nan 0.000 0.429 198 A N 0.948 123.824 122.820 0.092 0.000 1.940 198 A HA -0.118 4.202 4.320 0.000 0.000 0.219 198 A C 1.058 178.705 177.584 0.105 0.000 1.176 198 A CA 0.864 52.956 52.037 0.092 0.000 0.631 198 A CB -0.474 18.573 19.000 0.079 0.000 0.814 198 A HN 0.419 nan 8.150 nan 0.000 0.446 199 R N -1.624 118.973 120.500 0.163 0.000 3.146 199 R HA -0.172 4.168 4.340 0.000 0.000 0.250 199 R C 0.078 176.431 176.300 0.089 0.000 0.912 199 R CA 0.113 56.309 56.100 0.159 0.000 0.633 199 R CB -1.897 28.429 30.300 0.042 0.000 1.180 199 R HN 0.852 nan 8.270 nan 0.000 0.464 200 A N 1.016 123.914 122.820 0.129 0.000 2.407 200 A HA 0.120 4.440 4.320 0.000 0.000 0.248 200 A C 1.128 178.754 177.584 0.069 0.000 1.082 200 A CA 0.005 52.104 52.037 0.102 0.000 0.785 200 A CB 0.331 19.404 19.000 0.122 0.000 1.020 200 A HN 0.571 nan 8.150 nan 0.000 0.489 201 D N 0.062 120.486 120.400 0.041 0.000 2.123 201 D HA -0.075 4.565 4.640 0.000 0.000 0.196 201 D C 0.075 176.378 176.300 0.005 0.000 0.992 201 D CA 1.651 55.651 54.000 0.000 0.000 0.833 201 D CB 0.020 40.817 40.800 -0.005 0.000 0.954 201 D HN 0.229 nan 8.370 nan 0.000 0.455 202 V N 0.669 120.596 119.914 0.022 0.000 2.525 202 V HA 0.284 4.404 4.120 0.000 0.000 0.299 202 V C -0.392 175.727 176.094 0.040 0.000 1.034 202 V CA -0.471 61.839 62.300 0.015 0.000 0.863 202 V CB 2.230 34.035 31.823 -0.029 0.000 0.999 202 V HN -0.109 nan 8.190 nan 0.000 0.423 203 T N 6.643 121.224 114.554 0.045 0.000 2.937 203 T HA 0.730 5.080 4.350 0.000 0.000 0.297 203 T C -0.833 173.870 174.700 0.005 0.000 0.991 203 T CA -0.351 61.771 62.100 0.037 0.000 0.990 203 T CB 1.005 69.902 68.868 0.049 0.000 0.991 203 T HN 0.399 nan 8.240 nan 0.000 0.440 204 L N 2.387 123.630 121.223 0.033 0.000 2.436 204 L HA 0.919 5.259 4.340 0.000 0.000 0.268 204 L C 0.444 177.382 176.870 0.112 0.000 0.974 204 L CA -0.682 54.210 54.840 0.087 0.000 0.826 204 L CB 2.209 44.415 42.059 0.245 0.000 1.291 204 L HN 0.907 nan 8.230 nan 0.000 0.406 205 G N 1.030 109.883 108.800 0.088 0.000 2.360 205 G HA2 0.487 4.447 3.960 0.000 0.000 0.276 205 G HA3 0.487 4.447 3.960 0.000 0.000 0.276 205 G C -0.964 173.974 174.900 0.063 0.000 1.256 205 G CA 0.041 45.215 45.100 0.123 0.000 0.890 205 G HN 0.812 nan 8.290 nan 0.000 0.486 206 G N -2.060 106.774 108.800 0.057 0.000 2.736 206 G HA2 0.630 4.590 3.960 0.000 0.000 0.229 206 G HA3 0.630 4.590 3.960 0.000 0.000 0.229 206 G C 1.031 175.944 174.900 0.021 0.000 1.380 206 G CA 0.504 45.626 45.100 0.038 0.000 1.040 206 G HN 2.369 nan 8.290 nan 0.000 0.568 207 G N -1.897 106.934 108.800 0.052 0.000 2.204 207 G HA2 0.157 4.117 3.960 0.000 0.000 0.244 207 G HA3 0.157 4.117 3.960 0.000 0.000 0.244 207 G C 1.017 176.015 174.900 0.163 0.000 1.062 207 G CA 0.949 46.107 45.100 0.098 0.000 0.798 207 G HN 1.565 nan 8.290 nan 0.000 0.496 208 A N 0.283 123.149 122.820 0.078 0.000 2.014 208 A HA 0.127 4.447 4.320 0.000 0.000 0.218 208 A C 2.258 179.946 177.584 0.173 0.000 1.163 208 A CA 2.057 54.131 52.037 0.062 0.000 0.652 208 A CB -0.310 18.655 19.000 -0.058 0.000 0.808 208 A HN 1.060 nan 8.150 nan 0.000 0.449 209 K N -0.991 119.487 120.400 0.130 0.000 2.103 209 K HA -0.122 4.198 4.320 0.000 0.000 0.207 209 K C 1.431 178.099 176.600 0.113 0.000 1.048 209 K CA 1.900 58.251 56.287 0.107 0.000 0.930 209 K CB -0.900 31.648 32.500 0.079 0.000 0.716 209 K HN 0.186 nan 8.250 nan 0.000 0.444 210 T N 0.626 115.255 114.554 0.124 0.000 3.051 210 T HA 0.004 4.354 4.350 0.000 0.000 0.269 210 T C 0.884 175.526 174.700 -0.097 0.000 1.127 210 T CA 0.698 62.807 62.100 0.016 0.000 1.107 210 T CB -0.223 68.637 68.868 -0.012 0.000 0.898 210 T HN 0.187 nan 8.240 nan 0.000 0.517 211 F N 1.083 121.010 119.950 -0.040 0.000 2.748 211 F HA 0.282 4.809 4.527 0.000 0.000 0.299 211 F C 2.211 177.984 175.800 -0.044 0.000 1.154 211 F CA -0.107 57.855 58.000 -0.063 0.000 1.446 211 F CB -0.177 38.765 39.000 -0.096 0.000 1.112 211 F HN 0.127 nan 8.300 nan 0.000 0.584 212 A N -0.781 122.101 122.820 0.103 0.000 2.251 212 A HA 0.050 4.370 4.320 0.000 0.000 0.209 212 A C 0.858 178.458 177.584 0.026 0.000 1.187 212 A CA 0.029 52.102 52.037 0.060 0.000 0.823 212 A CB -0.468 18.563 19.000 0.051 0.000 0.846 212 A HN 0.240 nan 8.150 nan 0.000 0.486 213 E N 0.966 121.165 120.200 -0.001 0.000 2.343 213 E HA 0.332 4.682 4.350 0.000 0.000 0.269 213 E C -0.111 176.484 176.600 -0.009 0.000 1.047 213 E CA -0.038 56.355 56.400 -0.012 0.000 0.874 213 E CB 0.842 30.522 29.700 -0.032 0.000 1.033 213 E HN 0.399 nan 8.360 nan 0.000 0.409 214 T N -1.200 113.357 114.554 0.004 0.000 2.875 214 T HA 0.571 4.921 4.350 0.000 0.000 0.284 214 T C 0.065 174.778 174.700 0.021 0.000 0.995 214 T CA -1.076 61.036 62.100 0.020 0.000 1.060 214 T CB 1.516 70.401 68.868 0.027 0.000 0.967 214 T HN 0.462 nan 8.240 nan 0.000 0.476 215 A N 2.641 125.487 122.820 0.043 0.000 2.477 215 A HA 0.449 4.769 4.320 0.000 0.000 0.246 215 A C 1.601 179.211 177.584 0.043 0.000 1.078 215 A CA -0.036 52.032 52.037 0.051 0.000 0.770 215 A CB -0.150 18.913 19.000 0.106 0.000 1.011 215 A HN 1.139 nan 8.150 nan 0.000 0.494 216 T N -0.625 113.948 114.554 0.030 0.000 3.054 216 T HA 0.476 4.826 4.350 0.000 0.000 0.259 216 T C 0.704 175.415 174.700 0.020 0.000 1.092 216 T CA 0.938 63.050 62.100 0.021 0.000 1.121 216 T CB -0.172 68.704 68.868 0.013 0.000 0.912 216 T HN 1.525 nan 8.240 nan 0.000 0.489 217 A N -0.320 122.517 122.820 0.028 0.000 2.583 217 A HA 0.839 5.159 4.320 0.000 0.000 0.299 217 A C 0.528 178.128 177.584 0.026 0.000 1.258 217 A CA -0.279 51.768 52.037 0.017 0.000 0.682 217 A CB 0.597 19.604 19.000 0.011 0.000 1.332 217 A HN 1.450 nan 8.150 nan 0.000 0.485 218 G N -0.821 107.977 108.800 -0.003 0.000 2.796 218 G HA2 -0.139 3.821 3.960 0.000 0.000 0.226 218 G HA3 -0.139 3.821 3.960 0.000 0.000 0.226 218 G C 0.528 175.352 174.900 -0.127 0.000 1.381 218 G CA 0.794 45.877 45.100 -0.028 0.000 0.867 218 G HN 1.263 nan 8.290 nan 0.000 0.552 219 E N -0.958 119.047 120.200 -0.324 0.000 2.118 219 E HA -0.102 4.248 4.350 0.000 0.000 0.195 219 E C 1.186 177.379 176.600 -0.679 0.000 0.992 219 E CA 1.800 57.794 56.400 -0.677 0.000 0.804 219 E CB -0.069 28.848 29.700 -1.305 0.000 0.741 219 E HN 0.538 nan 8.360 nan 0.000 0.458 220 W N 2.600 123.906 121.300 0.011 0.000 3.151 220 W HA 0.128 4.788 4.660 0.000 0.000 0.424 220 W C -0.226 176.296 176.519 0.005 0.000 1.012 220 W CA -0.473 56.879 57.345 0.011 0.000 2.018 220 W CB -0.422 29.048 29.460 0.017 0.000 1.087 220 W HN 0.162 nan 8.180 nan 0.000 0.740 221 Q N -0.389 119.464 119.800 0.089 0.000 2.349 221 Q HA 0.343 4.683 4.340 0.000 0.000 0.287 221 Q C 1.230 177.267 176.000 0.062 0.000 1.044 221 Q CA 1.233 57.075 55.803 0.064 0.000 0.918 221 Q CB 0.668 29.415 28.738 0.014 0.000 1.242 221 Q HN 0.254 nan 8.270 nan 0.000 0.405 222 G N 2.057 110.891 108.800 0.057 0.000 2.336 222 G HA2 -0.292 3.668 3.960 0.000 0.000 0.233 222 G HA3 -0.292 3.668 3.960 0.000 0.000 0.233 222 G C -0.093 174.845 174.900 0.063 0.000 1.053 222 G CA 0.260 45.389 45.100 0.048 0.000 0.625 222 G HN 0.569 nan 8.290 nan 0.000 0.511 223 K N 1.972 122.430 120.400 0.097 0.000 2.118 223 K HA 0.532 4.852 4.320 0.000 0.000 0.267 223 K C 0.983 177.632 176.600 0.081 0.000 0.991 223 K CA 0.158 56.505 56.287 0.101 0.000 0.916 223 K CB 1.053 33.647 32.500 0.157 0.000 1.041 223 K HN 0.397 nan 8.250 nan 0.000 0.455 224 T N -0.578 114.011 114.554 0.059 0.000 2.802 224 T HA 0.032 4.382 4.350 0.000 0.000 0.305 224 T C 1.286 176.008 174.700 0.036 0.000 1.053 224 T CA -0.701 61.425 62.100 0.042 0.000 1.058 224 T CB 0.371 69.266 68.868 0.045 0.000 0.988 224 T HN 0.232 nan 8.240 nan 0.000 0.539 225 L N 0.453 121.681 121.223 0.009 0.000 2.191 225 L HA 0.070 4.410 4.340 0.000 0.000 0.212 225 L C 2.805 179.737 176.870 0.103 0.000 1.103 225 L CA 1.465 56.290 54.840 -0.025 0.000 0.769 225 L CB -1.546 40.380 42.059 -0.222 0.000 0.908 225 L HN 0.819 nan 8.230 nan 0.000 0.438 226 R N 0.019 120.620 120.500 0.168 0.000 2.066 226 R HA -0.151 4.189 4.340 0.000 0.000 0.232 226 R C 2.097 178.406 176.300 0.016 0.000 1.131 226 R CA 1.404 57.569 56.100 0.110 0.000 0.955 226 R CB -0.021 30.311 30.300 0.054 0.000 0.851 226 R HN 0.416 nan 8.270 nan 0.000 0.432 227 E N 0.180 120.394 120.200 0.023 0.000 2.077 227 E HA -0.253 4.097 4.350 0.000 0.000 0.193 227 E C 1.899 178.488 176.600 -0.019 0.000 0.989 227 E CA 1.450 57.862 56.400 0.019 0.000 0.800 227 E CB -0.074 29.656 29.700 0.051 0.000 0.746 227 E HN 0.496 nan 8.360 nan 0.000 0.452 228 E N 0.863 121.020 120.200 -0.073 0.000 2.077 228 E HA -0.214 4.136 4.350 0.000 0.000 0.193 228 E C 2.060 178.471 176.600 -0.314 0.000 0.989 228 E CA 0.969 57.182 56.400 -0.311 0.000 0.800 228 E CB -0.059 29.418 29.700 -0.372 0.000 0.746 228 E HN 0.206 nan 8.360 nan 0.000 0.452 229 A N 1.277 123.993 122.820 -0.174 0.000 1.851 229 A HA -0.272 4.048 4.320 0.000 0.000 0.216 229 A C 1.993 179.591 177.584 0.024 0.000 1.195 229 A CA 1.959 53.912 52.037 -0.140 0.000 0.622 229 A CB -0.732 18.145 19.000 -0.205 0.000 0.831 229 A HN 0.376 nan 8.150 nan 0.000 0.444 230 E N -0.474 119.722 120.200 -0.007 0.000 2.058 230 E HA -0.126 4.224 4.350 0.000 0.000 0.194 230 E C 2.274 178.892 176.600 0.030 0.000 0.997 230 E CA 1.091 57.505 56.400 0.023 0.000 0.801 230 E CB -0.317 29.388 29.700 0.008 0.000 0.746 230 E HN 0.620 nan 8.360 nan 0.000 0.450 231 A N 1.144 123.970 122.820 0.011 0.000 2.019 231 A HA -0.154 4.167 4.320 0.000 0.000 0.219 231 A C 1.861 179.473 177.584 0.047 0.000 1.164 231 A CA 1.078 53.147 52.037 0.053 0.000 0.644 231 A CB -0.242 18.824 19.000 0.110 0.000 0.805 231 A HN 0.059 nan 8.150 nan 0.000 0.449 232 R N -1.395 119.090 120.500 -0.024 0.000 2.320 232 R HA 0.168 4.508 4.340 0.000 0.000 0.211 232 R C 1.137 177.435 176.300 -0.003 0.000 0.931 232 R CA 0.652 56.747 56.100 -0.008 0.000 1.071 232 R CB -0.056 30.200 30.300 -0.073 0.000 1.025 232 R HN 0.728 nan 8.270 nan 0.000 0.495 233 G N 0.446 109.255 108.800 0.014 0.000 2.159 233 G HA2 -0.284 3.676 3.960 0.000 0.000 0.227 233 G HA3 -0.284 3.676 3.960 0.000 0.000 0.227 233 G C -0.215 174.635 174.900 -0.083 0.000 0.986 233 G CA -0.397 44.676 45.100 -0.046 0.000 0.651 233 G HN 0.287 nan 8.290 nan 0.000 0.523 234 Y N 1.473 121.734 120.300 -0.065 0.000 2.425 234 Y HA 0.439 4.989 4.550 0.000 0.000 0.331 234 Y C 1.294 177.151 175.900 -0.072 0.000 1.157 234 Y CA 0.229 58.287 58.100 -0.071 0.000 1.372 234 Y CB 0.642 39.048 38.460 -0.090 0.000 1.253 234 Y HN 0.265 nan 8.280 nan 0.000 0.536 235 Q N 3.041 122.883 119.800 0.070 0.000 2.267 235 Q HA 0.400 4.740 4.340 0.000 0.000 0.255 235 Q C -1.374 174.628 176.000 0.004 0.000 0.923 235 Q CA -0.719 55.095 55.803 0.019 0.000 0.925 235 Q CB 1.111 29.847 28.738 -0.003 0.000 1.195 235 Q HN 0.429 nan 8.270 nan 0.000 0.417 236 L N 2.991 124.192 121.223 -0.037 0.000 2.322 236 L HA 0.541 4.881 4.340 0.000 0.000 0.281 236 L C -0.693 176.119 176.870 -0.096 0.000 1.014 236 L CA -0.585 54.192 54.840 -0.104 0.000 0.815 236 L CB 1.967 43.943 42.059 -0.138 0.000 1.247 236 L HN 0.462 nan 8.230 nan 0.000 0.421 237 V N -0.292 119.540 119.914 -0.136 0.000 2.876 237 V HA 0.811 4.932 4.120 0.000 0.000 0.312 237 V C 0.061 176.063 176.094 -0.152 0.000 1.085 237 V CA -0.113 62.147 62.300 -0.068 0.000 0.945 237 V CB 1.848 33.695 31.823 0.039 0.000 1.017 237 V HN 0.741 nan 8.190 nan 0.000 0.428 238 S N -0.131 115.561 115.700 -0.013 0.000 2.733 238 S HA 0.410 4.880 4.470 0.000 0.000 0.247 238 S C -0.104 174.685 174.600 0.316 0.000 1.043 238 S CA 0.275 58.480 58.200 0.009 0.000 1.066 238 S CB -0.374 62.804 63.200 -0.037 0.000 1.045 238 S HN 1.215 nan 8.310 nan 0.000 0.586 239 D N -0.498 120.119 120.400 0.361 0.000 2.643 239 D HA 0.656 5.296 4.640 0.000 0.000 0.283 239 D C 0.907 177.249 176.300 0.070 0.000 1.242 239 D CA -0.310 53.821 54.000 0.217 0.000 0.863 239 D CB 0.829 41.685 40.800 0.094 0.000 1.382 239 D HN -0.033 nan 8.370 nan 0.000 0.444 240 A N 0.260 123.033 122.820 -0.078 0.000 1.940 240 A HA 0.081 4.401 4.320 0.000 0.000 0.219 240 A C 2.111 179.667 177.584 -0.047 0.000 1.176 240 A CA 2.947 54.910 52.037 -0.124 0.000 0.631 240 A CB -1.304 17.623 19.000 -0.122 0.000 0.814 240 A HN 0.794 nan 8.150 nan 0.000 0.446 241 A N 0.244 123.055 122.820 -0.013 0.000 1.855 241 A HA -0.087 4.233 4.320 0.000 0.000 0.215 241 A C 2.535 180.126 177.584 0.012 0.000 1.191 241 A CA 2.431 54.467 52.037 -0.002 0.000 0.613 241 A CB -1.041 17.960 19.000 0.002 0.000 0.829 241 A HN 0.986 nan 8.150 nan 0.000 0.442 242 S N -0.288 115.434 115.700 0.035 0.000 2.402 242 S HA -0.109 4.361 4.470 0.000 0.000 0.229 242 S C 1.832 176.463 174.600 0.052 0.000 1.021 242 S CA 1.283 59.508 58.200 0.041 0.000 0.974 242 S CB -0.624 62.604 63.200 0.047 0.000 0.800 242 S HN 0.456 nan 8.310 nan 0.000 0.484 243 L N 2.866 124.138 121.223 0.082 0.000 2.046 243 L HA 0.000 4.340 4.340 0.000 0.000 0.208 243 L C 2.089 178.970 176.870 0.018 0.000 1.077 243 L CA 2.130 57.018 54.840 0.081 0.000 0.747 243 L CB -1.421 40.682 42.059 0.073 0.000 0.896 243 L HN 0.303 nan 8.230 nan 0.000 0.432 244 N N -0.570 118.127 118.700 -0.005 0.000 2.205 244 N HA -0.207 4.534 4.740 0.000 0.000 0.186 244 N C 1.904 177.408 175.510 -0.011 0.000 1.015 244 N CA 1.471 54.510 53.050 -0.018 0.000 0.862 244 N CB -0.252 38.221 38.487 -0.024 0.000 0.986 244 N HN 0.640 nan 8.380 nan 0.000 0.429 245 S N -1.105 114.594 115.700 -0.002 0.000 2.522 245 S HA 0.068 4.538 4.470 0.000 0.000 0.227 245 S C 0.530 175.128 174.600 -0.004 0.000 0.986 245 S CA -0.286 57.913 58.200 -0.003 0.000 0.929 245 S CB -0.387 62.813 63.200 0.000 0.000 0.769 245 S HN -0.010 nan 8.310 nan 0.000 0.529 246 V N 3.651 123.564 119.914 -0.003 0.000 2.485 246 V HA 0.159 4.279 4.120 0.000 0.000 0.287 246 V C 1.583 177.668 176.094 -0.017 0.000 1.022 246 V CA 0.764 63.060 62.300 -0.007 0.000 1.067 246 V CB 0.512 32.334 31.823 -0.002 0.000 0.967 246 V HN 0.711 nan 8.190 nan 0.000 0.479 247 T N 0.684 115.228 114.554 -0.018 0.000 3.023 247 T HA 0.294 4.644 4.350 0.000 0.000 0.253 247 T C 0.279 174.963 174.700 -0.027 0.000 1.038 247 T CA -0.072 62.016 62.100 -0.021 0.000 0.962 247 T CB 0.393 69.251 68.868 -0.016 0.000 1.018 247 T HN 0.651 nan 8.240 nan 0.000 0.521 248 E N -0.027 120.155 120.200 -0.028 0.000 2.352 248 E HA 0.615 4.965 4.350 0.000 0.000 0.280 248 E C -2.119 174.457 176.600 -0.039 0.000 0.930 248 E CA -0.937 55.443 56.400 -0.033 0.000 0.765 248 E CB 2.113 31.797 29.700 -0.027 0.000 1.219 248 E HN 0.274 nan 8.360 nan 0.000 0.434 249 A N 3.616 126.408 122.820 -0.047 0.000 2.476 249 A HA 0.632 4.952 4.320 0.000 0.000 0.280 249 A C -1.330 176.223 177.584 -0.053 0.000 1.081 249 A CA -0.686 51.321 52.037 -0.051 0.000 0.753 249 A CB 0.535 19.504 19.000 -0.052 0.000 1.248 249 A HN 0.699 nan 8.150 nan 0.000 0.424 250 N N 0.696 119.361 118.700 -0.058 0.000 3.344 250 N HA 0.312 5.052 4.740 0.000 0.000 0.296 250 N C 0.339 175.803 175.510 -0.076 0.000 1.571 250 N CA -0.717 52.302 53.050 -0.052 0.000 0.844 250 N CB 0.370 38.835 38.487 -0.038 0.000 1.718 250 N HN 0.115 nan 8.380 nan 0.000 0.589 251 Q N -0.534 119.228 119.800 -0.062 0.000 2.226 251 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 251 Q C 1.062 177.000 176.000 -0.104 0.000 0.975 251 Q CA 1.552 57.306 55.803 -0.082 0.000 0.866 251 Q CB -0.228 28.483 28.738 -0.045 0.000 0.915 251 Q HN 0.617 nan 8.270 nan 0.000 0.440 252 Q N 0.729 120.482 119.800 -0.078 0.000 2.187 252 Q HA -0.046 4.294 4.340 0.000 0.000 0.199 252 Q C 0.435 176.375 176.000 -0.100 0.000 0.957 252 Q CA 0.933 56.692 55.803 -0.073 0.000 0.857 252 Q CB 0.088 28.800 28.738 -0.044 0.000 0.929 252 Q HN 0.448 nan 8.270 nan 0.000 0.453 253 K N 0.595 120.930 120.400 -0.108 0.000 2.895 253 K HA 0.404 4.724 4.320 0.000 0.000 0.191 253 K C -2.878 173.641 176.600 -0.134 0.000 1.117 253 K CA -1.586 54.630 56.287 -0.117 0.000 0.988 253 K CB 1.762 34.221 32.500 -0.068 0.000 1.181 253 K HN -0.151 nan 8.250 nan 0.000 0.598 254 P HA 0.046 nan 4.420 nan 0.000 0.274 254 P C -0.612 176.644 177.300 -0.074 0.000 1.231 254 P CA -0.637 62.345 63.100 -0.197 0.000 0.790 254 P CB 1.024 32.483 31.700 -0.403 0.000 0.951 255 L N 3.483 124.709 121.223 0.005 0.000 2.307 255 L HA 0.559 4.899 4.340 0.000 0.000 0.282 255 L C -0.923 175.997 176.870 0.083 0.000 1.051 255 L CA -0.638 54.225 54.840 0.038 0.000 0.804 255 L CB 0.894 42.957 42.059 0.007 0.000 1.197 255 L HN 0.206 nan 8.230 nan 0.000 0.431 256 L N 4.854 126.095 121.223 0.029 0.000 2.504 256 L HA 0.774 5.114 4.340 0.000 0.000 0.265 256 L C -0.487 176.235 176.870 -0.247 0.000 0.975 256 L CA -0.011 54.777 54.840 -0.087 0.000 0.864 256 L CB 1.431 43.410 42.059 -0.133 0.000 1.212 256 L HN 0.654 nan 8.230 nan 0.000 0.416 257 G N 5.444 114.044 108.800 -0.333 0.000 2.368 257 G HA2 0.613 4.573 3.960 0.000 0.000 0.320 257 G HA3 0.613 4.573 3.960 0.000 0.000 0.320 257 G C -1.247 173.032 174.900 -1.036 0.000 1.158 257 G CA -0.462 44.193 45.100 -0.741 0.000 0.912 257 G HN 0.533 nan 8.290 nan 0.000 0.456 258 L N 2.803 123.406 121.223 -1.034 0.000 2.353 258 L HA 0.342 4.682 4.340 0.000 0.000 0.270 258 L C -0.210 176.282 176.870 -0.630 0.000 1.003 258 L CA -0.656 53.762 54.840 -0.704 0.000 0.862 258 L CB 1.148 42.892 42.059 -0.526 0.000 1.221 258 L HN 0.554 nan 8.230 nan 0.000 0.430 259 F N 1.468 121.380 119.950 -0.065 0.000 2.727 259 F HA 0.510 5.037 4.527 0.000 0.000 0.302 259 F C 1.067 176.851 175.800 -0.027 0.000 1.097 259 F CA -0.349 57.625 58.000 -0.043 0.000 1.330 259 F CB 0.295 39.273 39.000 -0.037 0.000 1.084 259 F HN 0.434 nan 8.300 nan 0.000 0.578 260 A N -0.671 122.195 122.820 0.077 0.000 2.605 260 A HA 0.446 4.766 4.320 0.000 0.000 0.294 260 A C 0.006 177.610 177.584 0.033 0.000 1.062 260 A CA -0.646 51.429 52.037 0.063 0.000 0.682 260 A CB 0.508 19.557 19.000 0.081 0.000 1.278 260 A HN -0.075 nan 8.150 nan 0.000 0.410 261 D N 0.587 121.010 120.400 0.038 0.000 2.084 261 D HA 0.050 4.691 4.640 0.000 0.000 0.194 261 D C 1.510 177.848 176.300 0.064 0.000 0.990 261 D CA 2.540 56.567 54.000 0.044 0.000 0.826 261 D CB 0.009 40.834 40.800 0.041 0.000 0.971 261 D HN 0.700 nan 8.370 nan 0.000 0.453 262 G N -0.630 108.209 108.800 0.064 0.000 3.434 262 G HA2 0.201 4.161 3.960 0.000 0.000 0.197 262 G HA3 0.201 4.161 3.960 0.000 0.000 0.197 262 G C -0.222 174.723 174.900 0.074 0.000 1.559 262 G CA -0.422 44.725 45.100 0.079 0.000 0.852 262 G HN 0.139 nan 8.290 nan 0.000 0.682 263 N N 0.215 118.958 118.700 0.071 0.000 2.530 263 N HA 0.421 5.161 4.740 0.000 0.000 0.277 263 N C 0.037 175.582 175.510 0.059 0.000 1.168 263 N CA -0.128 52.961 53.050 0.066 0.000 0.979 263 N CB 1.226 39.751 38.487 0.063 0.000 1.141 263 N HN 0.243 nan 8.380 nan 0.000 0.459 264 M N 1.834 121.471 119.600 0.060 0.000 2.243 264 M HA 0.216 4.696 4.480 0.000 0.000 0.341 264 M C -2.026 174.294 176.300 0.034 0.000 1.130 264 M CA -1.410 53.924 55.300 0.056 0.000 1.162 264 M CB 0.168 32.804 32.600 0.060 0.000 1.497 264 M HN 0.288 nan 8.290 nan 0.000 0.456 265 P HA 0.070 nan 4.420 nan 0.000 0.267 265 P C -0.797 176.509 177.300 0.011 0.000 1.200 265 P CA -0.535 62.578 63.100 0.023 0.000 0.772 265 P CB 0.152 31.868 31.700 0.026 0.000 0.855 266 V N 1.107 121.028 119.914 0.011 0.000 3.003 266 V HA 0.281 4.401 4.120 0.000 0.000 0.305 266 V C 1.400 177.506 176.094 0.020 0.000 1.078 266 V CA -0.218 62.078 62.300 -0.007 0.000 1.083 266 V CB 0.723 32.541 31.823 -0.009 0.000 1.039 266 V HN 0.397 nan 8.190 nan 0.000 0.481 267 R N 1.279 121.775 120.500 -0.007 0.000 2.075 267 R HA 0.130 4.470 4.340 0.000 0.000 0.226 267 R C -0.029 176.484 176.300 0.356 0.000 1.114 267 R CA 1.190 57.349 56.100 0.097 0.000 0.972 267 R CB 0.049 30.345 30.300 -0.007 0.000 0.869 267 R HN 0.731 nan 8.270 nan 0.000 0.437 268 W N 0.156 121.445 121.300 -0.017 0.000 2.578 268 W HA 0.431 5.091 4.660 0.000 0.000 0.346 268 W C -0.352 176.155 176.519 -0.021 0.000 1.075 268 W CA -1.231 56.103 57.345 -0.018 0.000 1.233 268 W CB 0.576 30.017 29.460 -0.033 0.000 1.358 268 W HN -0.109 nan 8.180 nan 0.000 0.574 269 L N 2.230 123.583 121.223 0.217 0.000 2.329 269 L HA 0.884 5.224 4.340 0.000 0.000 0.279 269 L C -0.072 176.849 176.870 0.085 0.000 1.014 269 L CA -0.128 54.779 54.840 0.111 0.000 0.814 269 L CB 1.247 43.344 42.059 0.065 0.000 1.257 269 L HN 0.582 nan 8.230 nan 0.000 0.424 270 G N 4.922 113.761 108.800 0.065 0.000 2.703 270 G HA2 0.567 4.527 3.960 0.000 0.000 0.294 270 G HA3 0.567 4.527 3.960 0.000 0.000 0.294 270 G C -3.162 171.758 174.900 0.033 0.000 1.451 270 G CA -0.585 44.544 45.100 0.048 0.000 0.869 270 G HN 0.401 nan 8.290 nan 0.000 0.516 271 P HA 0.256 nan 4.420 nan 0.000 0.274 271 P C -0.475 176.834 177.300 0.015 0.000 1.237 271 P CA -0.423 62.690 63.100 0.022 0.000 0.793 271 P CB 1.419 33.135 31.700 0.026 0.000 0.977 272 K N 1.000 121.401 120.400 0.002 0.000 2.326 272 K HA 0.363 4.683 4.320 0.000 0.000 0.275 272 K C 0.103 176.703 176.600 -0.001 0.000 1.018 272 K CA -0.498 55.775 56.287 -0.023 0.000 0.962 272 K CB 0.277 32.759 32.500 -0.029 0.000 0.953 272 K HN 0.541 nan 8.250 nan 0.000 0.475 273 A N 2.837 125.649 122.820 -0.012 0.000 2.483 273 A HA 0.182 4.502 4.320 0.000 0.000 0.238 273 A C 0.053 177.675 177.584 0.064 0.000 1.070 273 A CA 0.263 52.335 52.037 0.059 0.000 0.770 273 A CB 0.002 19.077 19.000 0.125 0.000 1.008 273 A HN 0.861 nan 8.150 nan 0.000 0.497 274 T N -1.045 113.568 114.554 0.097 0.000 2.907 274 T HA 0.501 4.851 4.350 0.000 0.000 0.290 274 T C -0.536 174.262 174.700 0.164 0.000 1.066 274 T CA -0.565 61.602 62.100 0.113 0.000 1.012 274 T CB 0.781 69.705 68.868 0.093 0.000 1.184 274 T HN 0.670 nan 8.240 nan 0.000 0.522 275 Y N 1.782 122.092 120.300 0.018 0.000 2.544 275 Y HA 0.161 4.711 4.550 0.000 0.000 0.330 275 Y C 1.282 177.207 175.900 0.041 0.000 1.136 275 Y CA 0.400 58.481 58.100 -0.031 0.000 1.417 275 Y CB -0.931 37.456 38.460 -0.122 0.000 1.229 275 Y HN 1.025 nan 8.280 nan 0.000 0.532 276 H N 1.866 120.706 119.070 -0.383 0.000 2.958 276 H HA -0.216 4.340 4.556 0.000 0.000 0.274 276 H C 1.453 176.705 175.328 -0.128 0.000 1.184 276 H CA 0.071 55.910 56.048 -0.348 0.000 1.143 276 H CB -1.076 28.383 29.762 -0.506 0.000 1.297 276 H HN 0.947 nan 8.280 nan 0.000 0.356 277 G N 1.082 109.923 108.800 0.069 0.000 2.443 277 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 277 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 277 G C 1.610 176.540 174.900 0.049 0.000 1.131 277 G CA 0.818 45.957 45.100 0.065 0.000 0.775 277 G HN 0.668 nan 8.290 nan 0.000 0.547 278 N N 0.619 119.345 118.700 0.044 0.000 2.494 278 N HA 0.028 4.768 4.740 0.000 0.000 0.182 278 N C 1.738 177.248 175.510 0.001 0.000 1.076 278 N CA 0.614 53.681 53.050 0.030 0.000 0.908 278 N CB -0.057 38.450 38.487 0.033 0.000 0.967 278 N HN 0.451 nan 8.380 nan 0.000 0.449 279 I N 0.082 120.639 120.570 -0.022 0.000 3.194 279 I HA 0.030 4.200 4.170 0.000 0.000 0.271 279 I C 0.808 176.904 176.117 -0.034 0.000 1.150 279 I CA 0.338 61.605 61.300 -0.055 0.000 1.440 279 I CB 0.064 37.980 38.000 -0.139 0.000 1.276 279 I HN -0.177 nan 8.210 nan 0.000 0.457 280 D N 1.114 121.504 120.400 -0.017 0.000 2.348 280 D HA 0.075 4.715 4.640 0.000 0.000 0.211 280 D C 0.406 176.715 176.300 0.015 0.000 0.998 280 D CA 0.803 54.804 54.000 0.002 0.000 0.873 280 D CB 0.277 41.090 40.800 0.021 0.000 0.925 280 D HN 0.130 nan 8.370 nan 0.000 0.524 281 K N 1.166 121.578 120.400 0.020 0.000 2.375 281 K HA 0.389 4.709 4.320 0.000 0.000 0.249 281 K C -2.503 174.111 176.600 0.024 0.000 0.942 281 K CA -1.755 54.547 56.287 0.025 0.000 0.806 281 K CB 2.230 34.751 32.500 0.036 0.000 1.227 281 K HN -0.099 nan 8.250 nan 0.000 0.430 282 P HA 0.113 nan 4.420 nan 0.000 0.272 282 P C -0.557 176.762 177.300 0.032 0.000 1.230 282 P CA -0.382 62.731 63.100 0.022 0.000 0.788 282 P CB 0.535 32.246 31.700 0.018 0.000 0.949 283 A N 1.840 124.680 122.820 0.033 0.000 2.483 283 A HA 0.352 4.672 4.320 0.000 0.000 0.238 283 A C 0.535 178.152 177.584 0.054 0.000 1.070 283 A CA -0.240 51.826 52.037 0.048 0.000 0.770 283 A CB -0.269 18.758 19.000 0.045 0.000 1.008 283 A HN 0.510 nan 8.150 nan 0.000 0.497 284 V N 0.510 120.469 119.914 0.076 0.000 2.850 284 V HA 0.897 5.017 4.120 0.000 0.000 0.315 284 V C -0.118 176.045 176.094 0.116 0.000 1.064 284 V CA -0.280 62.065 62.300 0.076 0.000 0.979 284 V CB 1.909 33.772 31.823 0.066 0.000 1.039 284 V HN 0.827 nan 8.190 nan 0.000 0.452 285 T N 3.232 117.839 114.554 0.087 0.000 2.840 285 T HA 0.419 4.769 4.350 0.000 0.000 0.287 285 T C -0.253 174.473 174.700 0.044 0.000 0.991 285 T CA -0.221 61.946 62.100 0.111 0.000 0.964 285 T CB 0.683 69.570 68.868 0.033 0.000 0.954 285 T HN 1.056 nan 8.240 nan 0.000 0.438 286 c N 3.683 122.306 118.600 0.037 0.000 2.676 286 c HA 0.643 5.213 4.570 0.000 0.000 0.416 286 c C 1.404 175.337 174.090 -0.261 0.000 1.299 286 c CA -0.591 55.667 56.329 -0.119 0.000 2.048 286 c CB -0.592 41.804 42.510 -0.190 0.000 2.713 286 c HN 1.010 nan 8.230 nan 0.000 0.624 287 T N -0.015 114.411 114.554 -0.213 0.000 2.901 287 T HA 0.653 5.003 4.350 0.000 0.000 0.293 287 T C -3.084 171.512 174.700 -0.174 0.000 1.084 287 T CA -1.631 60.342 62.100 -0.213 0.000 1.008 287 T CB 1.644 70.455 68.868 -0.095 0.000 1.170 287 T HN 0.478 nan 8.240 nan 0.000 0.509 288 P HA 0.175 nan 4.420 nan 0.000 0.271 288 P C -0.675 176.657 177.300 0.053 0.000 1.218 288 P CA -0.383 62.722 63.100 0.009 0.000 0.780 288 P CB 0.346 32.053 31.700 0.013 0.000 0.901 289 N N 3.595 122.361 118.700 0.109 0.000 2.420 289 N HA 0.052 4.792 4.740 0.000 0.000 0.262 289 N C -1.185 174.356 175.510 0.051 0.000 1.144 289 N CA -1.991 51.106 53.050 0.079 0.000 0.952 289 N CB 0.055 38.597 38.487 0.092 0.000 1.081 289 N HN 0.240 nan 8.380 nan 0.000 0.480 290 P HA -0.099 nan 4.420 nan 0.000 0.223 290 P C 0.511 177.825 177.300 0.024 0.000 1.151 290 P CA 0.894 64.008 63.100 0.024 0.000 0.787 290 P CB 0.524 32.235 31.700 0.018 0.000 0.788 291 Q N -0.584 119.232 119.800 0.028 0.000 2.488 291 Q HA 0.029 4.369 4.340 0.000 0.000 0.211 291 Q C 1.144 177.160 176.000 0.026 0.000 0.967 291 Q CA 0.472 56.290 55.803 0.025 0.000 0.926 291 Q CB -0.418 28.335 28.738 0.026 0.000 0.992 291 Q HN 0.202 nan 8.270 nan 0.000 0.506 292 R N 1.157 121.674 120.500 0.029 0.000 2.254 292 R HA 0.203 4.543 4.340 0.000 0.000 0.318 292 R C -0.709 175.602 176.300 0.018 0.000 1.031 292 R CA -0.241 55.874 56.100 0.025 0.000 0.905 292 R CB 0.504 30.823 30.300 0.032 0.000 1.050 292 R HN 0.173 nan 8.270 nan 0.000 0.456 293 N N 2.285 120.992 118.700 0.012 0.000 2.495 293 N HA 0.059 4.799 4.740 0.000 0.000 0.280 293 N C -0.317 175.190 175.510 -0.004 0.000 1.168 293 N CA -0.477 52.577 53.050 0.007 0.000 0.978 293 N CB 1.113 39.605 38.487 0.009 0.000 1.191 293 N HN 0.582 nan 8.380 nan 0.000 0.497 294 D N -0.167 120.229 120.400 -0.006 0.000 2.378 294 D HA -0.063 4.577 4.640 0.000 0.000 0.227 294 D C 1.260 177.543 176.300 -0.028 0.000 1.012 294 D CA 0.695 54.686 54.000 -0.016 0.000 0.905 294 D CB 0.133 40.927 40.800 -0.010 0.000 0.895 294 D HN 0.470 nan 8.370 nan 0.000 0.532 295 S N -0.438 115.249 115.700 -0.021 0.000 2.486 295 S HA 0.033 4.503 4.470 0.000 0.000 0.220 295 S C 1.043 175.615 174.600 -0.046 0.000 1.011 295 S CA -0.291 57.896 58.200 -0.022 0.000 0.921 295 S CB 0.116 63.318 63.200 0.003 0.000 0.785 295 S HN -0.081 nan 8.310 nan 0.000 0.517 296 V N 4.620 124.506 119.914 -0.047 0.000 2.470 296 V HA 0.309 4.429 4.120 0.000 0.000 0.276 296 V C -2.299 173.689 176.094 -0.177 0.000 1.040 296 V CA -1.711 60.541 62.300 -0.079 0.000 1.008 296 V CB 0.390 32.196 31.823 -0.027 0.000 0.990 296 V HN 0.228 nan 8.190 nan 0.000 0.477 297 P HA 0.193 nan 4.420 nan 0.000 0.269 297 P C 0.076 177.223 177.300 -0.255 0.000 1.215 297 P CA -0.060 62.808 63.100 -0.388 0.000 0.780 297 P CB 0.390 31.648 31.700 -0.736 0.000 0.898 298 T N -0.461 113.984 114.554 -0.181 0.000 2.918 298 T HA 0.201 4.551 4.350 0.000 0.000 0.283 298 T C 1.014 175.636 174.700 -0.130 0.000 1.001 298 T CA -0.660 61.364 62.100 -0.126 0.000 1.041 298 T CB 0.452 69.268 68.868 -0.087 0.000 1.028 298 T HN 0.113 nan 8.240 nan 0.000 0.511 299 L N 1.791 122.951 121.223 -0.105 0.000 2.042 299 L HA 0.061 4.401 4.340 0.000 0.000 0.210 299 L C 2.744 179.558 176.870 -0.094 0.000 1.076 299 L CA 2.408 57.191 54.840 -0.095 0.000 0.749 299 L CB -1.475 40.529 42.059 -0.092 0.000 0.893 299 L HN 0.955 nan 8.230 nan 0.000 0.432 300 A N -1.420 121.345 122.820 -0.090 0.000 1.972 300 A HA -0.240 4.080 4.320 0.000 0.000 0.219 300 A C 2.156 179.691 177.584 -0.082 0.000 1.169 300 A CA 1.735 53.724 52.037 -0.080 0.000 0.635 300 A CB -0.464 18.495 19.000 -0.067 0.000 0.810 300 A HN 0.672 nan 8.150 nan 0.000 0.446 301 Q N -0.974 118.768 119.800 -0.096 0.000 2.083 301 Q HA -0.071 4.269 4.340 0.000 0.000 0.198 301 Q C 2.210 178.142 176.000 -0.112 0.000 0.969 301 Q CA 1.503 57.244 55.803 -0.105 0.000 0.838 301 Q CB -0.275 28.387 28.738 -0.127 0.000 0.900 301 Q HN 0.716 nan 8.270 nan 0.000 0.436 302 M N 0.040 119.565 119.600 -0.125 0.000 2.117 302 M HA -0.137 4.343 4.480 0.000 0.000 0.262 302 M C 2.184 178.435 176.300 -0.081 0.000 1.065 302 M CA 1.412 56.655 55.300 -0.096 0.000 1.114 302 M CB -0.434 32.121 32.600 -0.074 0.000 1.361 302 M HN 0.160 nan 8.290 nan 0.000 0.408 303 T N -0.085 114.418 114.554 -0.086 0.000 2.746 303 T HA -0.189 4.161 4.350 0.000 0.000 0.267 303 T C 1.340 175.973 174.700 -0.112 0.000 1.039 303 T CA 1.908 63.952 62.100 -0.094 0.000 1.142 303 T CB -0.455 68.362 68.868 -0.085 0.000 0.866 303 T HN 0.441 nan 8.240 nan 0.000 0.444 304 D N 0.681 121.024 120.400 -0.095 0.000 2.097 304 D HA -0.112 4.528 4.640 0.000 0.000 0.195 304 D C 2.168 178.403 176.300 -0.110 0.000 0.989 304 D CA 1.177 55.123 54.000 -0.091 0.000 0.827 304 D CB -0.098 40.663 40.800 -0.065 0.000 0.966 304 D HN 0.117 nan 8.370 nan 0.000 0.456 305 K N 0.227 120.568 120.400 -0.098 0.000 2.026 305 K HA 0.002 4.322 4.320 0.000 0.000 0.208 305 K C 1.914 178.436 176.600 -0.131 0.000 1.048 305 K CA 1.487 57.717 56.287 -0.095 0.000 0.929 305 K CB -0.724 31.736 32.500 -0.067 0.000 0.713 305 K HN 0.162 nan 8.250 nan 0.000 0.439 306 A N 0.773 123.508 122.820 -0.141 0.000 1.883 306 A HA -0.161 4.159 4.320 0.000 0.000 0.217 306 A C 2.267 179.652 177.584 -0.332 0.000 1.186 306 A CA 1.914 53.839 52.037 -0.188 0.000 0.624 306 A CB -0.792 18.116 19.000 -0.153 0.000 0.822 306 A HN 0.356 nan 8.150 nan 0.000 0.444 307 I N -0.451 119.899 120.570 -0.368 0.000 2.208 307 I HA -0.291 3.879 4.170 0.000 0.000 0.245 307 I C 2.507 178.302 176.117 -0.536 0.000 1.097 307 I CA 1.793 62.734 61.300 -0.598 0.000 1.363 307 I CB -0.490 37.205 38.000 -0.509 0.000 1.051 307 I HN 0.470 nan 8.210 nan 0.000 0.413 308 E N 0.707 120.729 120.200 -0.297 0.000 2.072 308 E HA -0.181 4.170 4.350 0.000 0.000 0.191 308 E C 2.318 178.804 176.600 -0.190 0.000 0.985 308 E CA 1.096 57.383 56.400 -0.188 0.000 0.801 308 E CB -0.079 29.557 29.700 -0.106 0.000 0.750 308 E HN 0.469 nan 8.360 nan 0.000 0.452 309 L N 0.245 121.346 121.223 -0.203 0.000 2.109 309 L HA -0.158 4.182 4.340 0.000 0.000 0.207 309 L C 2.216 178.955 176.870 -0.217 0.000 1.086 309 L CA 0.405 55.145 54.840 -0.166 0.000 0.760 309 L CB -0.202 41.777 42.059 -0.132 0.000 0.910 309 L HN 0.153 nan 8.230 nan 0.000 0.437 310 L N -0.170 120.824 121.223 -0.381 0.000 2.156 310 L HA -0.110 4.230 4.340 0.000 0.000 0.208 310 L C 2.770 179.352 176.870 -0.480 0.000 1.095 310 L CA 1.714 56.253 54.840 -0.503 0.000 0.770 310 L CB -0.877 40.650 42.059 -0.886 0.000 0.914 310 L HN 0.293 nan 8.230 nan 0.000 0.439 311 S N -1.462 113.930 115.700 -0.513 0.000 2.547 311 S HA -0.108 4.362 4.470 0.000 0.000 0.235 311 S C 1.681 176.305 174.600 0.041 0.000 0.980 311 S CA 0.422 58.555 58.200 -0.111 0.000 0.941 311 S CB -0.373 62.830 63.200 0.005 0.000 0.763 311 S HN 0.359 nan 8.310 nan 0.000 0.532 312 K N 1.844 122.229 120.400 -0.025 0.000 2.288 312 K HA 0.087 4.407 4.320 0.000 0.000 0.201 312 K C 0.637 177.260 176.600 0.038 0.000 1.048 312 K CA 0.105 56.398 56.287 0.010 0.000 0.956 312 K CB -0.558 31.930 32.500 -0.019 0.000 0.746 312 K HN 0.428 nan 8.250 nan 0.000 0.461 313 N N 2.374 121.106 118.700 0.053 0.000 2.452 313 N HA -0.046 4.694 4.740 0.000 0.000 0.266 313 N C 0.247 175.822 175.510 0.109 0.000 1.175 313 N CA 0.263 53.359 53.050 0.078 0.000 0.945 313 N CB 1.102 39.647 38.487 0.097 0.000 1.063 313 N HN 0.062 nan 8.380 nan 0.000 0.472 314 E N 3.798 124.046 120.200 0.080 0.000 2.110 314 E HA -0.147 4.203 4.350 0.000 0.000 0.193 314 E C 1.173 177.822 176.600 0.082 0.000 0.988 314 E CA 1.347 57.793 56.400 0.078 0.000 0.804 314 E CB 0.069 29.801 29.700 0.053 0.000 0.745 314 E HN 0.606 nan 8.360 nan 0.000 0.458 315 K N 0.136 120.583 120.400 0.078 0.000 2.211 315 K HA 0.084 4.404 4.320 0.000 0.000 0.203 315 K C 0.831 177.481 176.600 0.084 0.000 1.050 315 K CA 0.842 57.170 56.287 0.069 0.000 0.945 315 K CB 0.065 32.600 32.500 0.058 0.000 0.732 315 K HN 0.240 nan 8.250 nan 0.000 0.451 316 G N 0.345 109.227 108.800 0.135 0.000 2.334 316 G HA2 0.118 4.078 3.960 0.000 0.000 0.315 316 G HA3 0.118 4.078 3.960 0.000 0.000 0.315 316 G C -1.513 173.550 174.900 0.272 0.000 1.284 316 G CA -0.653 44.542 45.100 0.159 0.000 0.985 316 G HN 0.178 nan 8.290 nan 0.000 0.504 317 F N -2.209 117.785 119.950 0.074 0.000 2.713 317 F HA 0.857 5.384 4.527 0.000 0.000 0.311 317 F C -1.478 174.384 175.800 0.103 0.000 1.141 317 F CA -1.820 56.220 58.000 0.068 0.000 0.939 317 F CB 1.717 40.718 39.000 0.002 0.000 1.325 317 F HN 0.982 nan 8.300 nan 0.000 0.453 318 F N 3.831 123.899 119.950 0.196 0.000 2.518 318 F HA 0.824 5.351 4.527 0.000 0.000 0.323 318 F C -2.193 173.730 175.800 0.205 0.000 1.129 318 F CA -1.199 56.851 58.000 0.082 0.000 0.920 318 F CB 1.814 40.840 39.000 0.042 0.000 1.160 318 F HN 0.751 nan 8.300 nan 0.000 0.440 319 L N 5.834 126.572 121.223 -0.808 0.000 2.436 319 L HA 0.526 4.866 4.340 0.000 0.000 0.268 319 L C -1.621 174.853 176.870 -0.661 0.000 0.974 319 L CA -0.226 54.305 54.840 -0.515 0.000 0.826 319 L CB 2.118 44.134 42.059 -0.072 0.000 1.291 319 L HN 0.775 nan 8.230 nan 0.000 0.406 320 Q N 3.484 123.042 119.800 -0.403 0.000 2.333 320 Q HA 0.769 5.110 4.340 0.000 0.000 0.267 320 Q C -1.969 173.981 176.000 -0.082 0.000 1.012 320 Q CA -0.759 54.932 55.803 -0.187 0.000 0.824 320 Q CB 2.145 30.914 28.738 0.051 0.000 1.290 320 Q HN 0.635 nan 8.270 nan 0.000 0.449 321 V N 3.396 123.261 119.914 -0.081 0.000 2.588 321 V HA 0.458 4.578 4.120 0.000 0.000 0.304 321 V C -0.760 175.304 176.094 -0.050 0.000 1.042 321 V CA -0.723 61.541 62.300 -0.060 0.000 0.877 321 V CB 1.777 33.552 31.823 -0.081 0.000 0.996 321 V HN 0.809 nan 8.190 nan 0.000 0.425 322 E N 2.573 122.759 120.200 -0.023 0.000 2.224 322 E HA 0.571 4.921 4.350 0.000 0.000 0.265 322 E C -0.196 176.384 176.600 -0.033 0.000 0.878 322 E CA -0.621 55.769 56.400 -0.017 0.000 0.759 322 E CB 2.046 31.768 29.700 0.037 0.000 1.164 322 E HN 0.869 nan 8.360 nan 0.000 0.414 323 G N 2.912 111.676 108.800 -0.060 0.000 2.696 323 G HA2 0.394 4.354 3.960 0.000 0.000 0.329 323 G HA3 0.394 4.354 3.960 0.000 0.000 0.329 323 G C 0.599 175.471 174.900 -0.046 0.000 0.973 323 G CA 0.241 45.296 45.100 -0.075 0.000 1.257 323 G HN 0.557 nan 8.290 nan 0.000 0.456 324 A N 2.216 125.027 122.820 -0.014 0.000 1.897 324 A HA 0.034 4.354 4.320 0.000 0.000 0.215 324 A C 2.384 179.987 177.584 0.031 0.000 1.181 324 A CA 1.654 53.705 52.037 0.023 0.000 0.620 324 A CB -0.140 18.887 19.000 0.044 0.000 0.821 324 A HN 0.495 nan 8.150 nan 0.000 0.443 325 S N -0.090 115.614 115.700 0.006 0.000 2.660 325 S HA 0.111 4.581 4.470 0.000 0.000 0.223 325 S C 1.407 175.994 174.600 -0.022 0.000 0.963 325 S CA 0.272 58.477 58.200 0.009 0.000 0.932 325 S CB -0.513 62.686 63.200 -0.003 0.000 0.775 325 S HN 0.522 nan 8.310 nan 0.000 0.531 326 I N 1.349 121.891 120.570 -0.046 0.000 2.202 326 I HA -0.197 3.973 4.170 0.000 0.000 0.242 326 I C 2.390 178.467 176.117 -0.067 0.000 1.091 326 I CA 1.434 62.687 61.300 -0.079 0.000 1.368 326 I CB -0.349 37.593 38.000 -0.096 0.000 1.058 326 I HN 0.260 nan 8.210 nan 0.000 0.410 327 D N 1.163 121.570 120.400 0.011 0.000 2.084 327 D HA -0.204 4.436 4.640 0.000 0.000 0.194 327 D C 2.165 178.543 176.300 0.129 0.000 0.990 327 D CA 1.606 55.675 54.000 0.115 0.000 0.826 327 D CB 0.104 41.061 40.800 0.262 0.000 0.971 327 D HN 0.141 nan 8.370 nan 0.000 0.453 328 K N -0.458 120.055 120.400 0.188 0.000 2.032 328 K HA -0.149 4.171 4.320 0.000 0.000 0.209 328 K C 2.277 178.941 176.600 0.107 0.000 1.048 328 K CA 1.103 57.524 56.287 0.223 0.000 0.927 328 K CB -0.099 32.489 32.500 0.146 0.000 0.712 328 K HN 0.240 nan 8.250 nan 0.000 0.441 329 Q N 0.441 120.245 119.800 0.006 0.000 2.297 329 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 329 Q C 1.503 177.435 176.000 -0.113 0.000 0.962 329 Q CA 1.078 56.855 55.803 -0.043 0.000 0.879 329 Q CB -0.316 28.392 28.738 -0.050 0.000 0.947 329 Q HN 0.412 nan 8.270 nan 0.000 0.462 330 N N -0.474 118.110 118.700 -0.194 0.000 2.216 330 N HA -0.133 4.607 4.740 0.000 0.000 0.183 330 N C 1.690 177.017 175.510 -0.304 0.000 1.017 330 N CA 0.480 53.338 53.050 -0.321 0.000 0.861 330 N CB 0.181 38.144 38.487 -0.874 0.000 0.986 330 N HN 0.236 nan 8.380 nan 0.000 0.428 331 H N -0.142 118.870 119.070 -0.097 0.000 2.353 331 H HA 0.008 4.564 4.556 0.000 0.000 0.300 331 H C 1.619 176.924 175.328 -0.040 0.000 1.090 331 H CA 1.414 57.514 56.048 0.087 0.000 1.327 331 H CB -0.275 29.581 29.762 0.158 0.000 1.383 331 H HN 0.296 nan 8.280 nan 0.000 0.508 332 A N 0.524 123.365 122.820 0.035 0.000 2.235 332 A HA 0.334 4.654 4.320 0.000 0.000 0.208 332 A C 1.426 178.874 177.584 -0.226 0.000 1.172 332 A CA 0.799 52.801 52.037 -0.059 0.000 0.786 332 A CB -0.464 18.518 19.000 -0.030 0.000 0.804 332 A HN 0.454 nan 8.150 nan 0.000 0.479 333 A N -0.687 121.836 122.820 -0.494 0.000 2.610 333 A HA -0.226 4.094 4.320 0.000 0.000 0.299 333 A C 0.103 177.316 177.584 -0.618 0.000 1.487 333 A CA 1.132 52.512 52.037 -1.094 0.000 0.743 333 A CB -2.479 16.073 19.000 -0.747 0.000 1.070 333 A HN 0.805 nan 8.150 nan 0.000 0.439 334 N N -0.433 118.046 118.700 -0.368 0.000 2.682 334 N HA 0.544 5.284 4.740 0.000 0.000 0.252 334 N C -1.669 173.831 175.510 -0.017 0.000 1.081 334 N CA -1.903 51.072 53.050 -0.125 0.000 0.844 334 N CB 1.237 39.679 38.487 -0.075 0.000 1.167 334 N HN 0.056 nan 8.380 nan 0.000 0.523 335 P HA -0.178 nan 4.420 nan 0.000 0.214 335 P C 0.892 178.203 177.300 0.020 0.000 1.163 335 P CA 0.992 64.158 63.100 0.111 0.000 0.889 335 P CB 0.251 32.028 31.700 0.129 0.000 0.790 336 c N -0.979 117.638 118.600 0.028 0.000 2.413 336 c HA -0.076 4.494 4.570 0.000 0.000 0.276 336 c C 2.975 177.121 174.090 0.094 0.000 1.236 336 c CA 1.673 58.060 56.329 0.096 0.000 1.735 336 c CB -2.051 40.537 42.510 0.130 0.000 2.031 336 c HN 0.318 nan 8.230 nan 0.000 0.474 337 G N -0.899 107.925 108.800 0.041 0.000 2.440 337 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 337 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 337 G C 1.573 176.416 174.900 -0.096 0.000 1.154 337 G CA 1.020 46.113 45.100 -0.012 0.000 0.767 337 G HN 0.689 nan 8.290 nan 0.000 0.552 338 Q N -0.197 119.559 119.800 -0.074 0.000 2.084 338 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 338 Q C 2.583 178.486 176.000 -0.162 0.000 0.978 338 Q CA 1.172 56.919 55.803 -0.094 0.000 0.844 338 Q CB -0.184 28.540 28.738 -0.022 0.000 0.898 338 Q HN 0.576 nan 8.270 nan 0.000 0.426 339 I N 0.003 120.466 120.570 -0.180 0.000 2.286 339 I HA -0.138 4.032 4.170 0.000 0.000 0.245 339 I C 2.350 178.091 176.117 -0.627 0.000 1.104 339 I CA 0.906 62.050 61.300 -0.260 0.000 1.397 339 I CB -0.579 37.320 38.000 -0.168 0.000 1.072 339 I HN 0.335 nan 8.210 nan 0.000 0.417 340 G N 0.661 108.882 108.800 -0.965 0.000 2.440 340 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 340 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 340 G C 1.528 175.925 174.900 -0.838 0.000 1.154 340 G CA 0.641 44.733 45.100 -1.680 0.000 0.767 340 G HN 0.286 nan 8.290 nan 0.000 0.552 341 E N 0.396 120.304 120.200 -0.486 0.000 2.208 341 E HA -0.047 4.303 4.350 0.000 0.000 0.193 341 E C 2.715 179.137 176.600 -0.297 0.000 0.988 341 E CA 1.091 57.303 56.400 -0.312 0.000 0.828 341 E CB -0.604 28.975 29.700 -0.200 0.000 0.763 341 E HN 0.370 nan 8.360 nan 0.000 0.478 342 T N 0.889 115.254 114.554 -0.315 0.000 2.857 342 T HA -0.046 4.304 4.350 0.000 0.000 0.266 342 T C 2.155 176.612 174.700 -0.405 0.000 1.048 342 T CA 0.768 62.680 62.100 -0.313 0.000 1.139 342 T CB -0.100 68.621 68.868 -0.244 0.000 0.874 342 T HN -0.034 nan 8.240 nan 0.000 0.455 343 V N 1.936 121.622 119.914 -0.380 0.000 2.358 343 V HA -0.167 3.953 4.120 0.000 0.000 0.246 343 V C 2.397 178.338 176.094 -0.256 0.000 1.047 343 V CA 1.938 64.066 62.300 -0.287 0.000 1.035 343 V CB -0.602 31.098 31.823 -0.205 0.000 0.658 343 V HN 0.493 nan 8.190 nan 0.000 0.452 344 D N -0.142 120.092 120.400 -0.277 0.000 2.123 344 D HA -0.211 4.429 4.640 0.000 0.000 0.196 344 D C 1.940 178.127 176.300 -0.189 0.000 0.992 344 D CA 1.377 55.256 54.000 -0.202 0.000 0.833 344 D CB -0.106 40.570 40.800 -0.206 0.000 0.954 344 D HN 0.307 nan 8.370 nan 0.000 0.455 345 L N 0.388 121.474 121.223 -0.228 0.000 2.109 345 L HA -0.027 4.313 4.340 0.000 0.000 0.207 345 L C 1.675 178.403 176.870 -0.237 0.000 1.086 345 L CA 1.953 56.665 54.840 -0.214 0.000 0.760 345 L CB -0.873 41.053 42.059 -0.223 0.000 0.910 345 L HN 0.059 nan 8.230 nan 0.000 0.437 346 D N -0.683 119.522 120.400 -0.326 0.000 2.149 346 D HA -0.243 4.397 4.640 0.000 0.000 0.198 346 D C 1.900 178.087 176.300 -0.188 0.000 0.990 346 D CA 1.641 55.438 54.000 -0.337 0.000 0.839 346 D CB 0.011 40.491 40.800 -0.532 0.000 0.948 346 D HN 0.570 nan 8.370 nan 0.000 0.460 347 E N -0.004 120.109 120.200 -0.145 0.000 2.077 347 E HA -0.171 4.179 4.350 0.000 0.000 0.193 347 E C 2.216 178.763 176.600 -0.088 0.000 0.989 347 E CA 0.956 57.303 56.400 -0.090 0.000 0.800 347 E CB -0.212 29.447 29.700 -0.069 0.000 0.746 347 E HN 0.410 nan 8.360 nan 0.000 0.452 348 A N 1.123 123.880 122.820 -0.106 0.000 1.902 348 A HA -0.144 4.176 4.320 0.000 0.000 0.217 348 A C 2.534 180.067 177.584 -0.085 0.000 1.181 348 A CA 1.228 53.209 52.037 -0.093 0.000 0.623 348 A CB -0.682 18.256 19.000 -0.104 0.000 0.818 348 A HN 0.121 nan 8.150 nan 0.000 0.443 349 V N 0.018 119.868 119.914 -0.106 0.000 2.407 349 V HA -0.322 3.798 4.120 0.000 0.000 0.248 349 V C 2.592 178.646 176.094 -0.065 0.000 1.055 349 V CA 2.188 64.433 62.300 -0.091 0.000 1.049 349 V CB -0.997 30.753 31.823 -0.122 0.000 0.662 349 V HN 0.626 nan 8.190 nan 0.000 0.455 350 Q N -0.422 119.335 119.800 -0.071 0.000 2.084 350 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 350 Q C 2.591 178.579 176.000 -0.020 0.000 0.978 350 Q CA 1.279 57.051 55.803 -0.051 0.000 0.844 350 Q CB -0.212 28.496 28.738 -0.051 0.000 0.898 350 Q HN 0.519 nan 8.270 nan 0.000 0.426 351 R N 0.345 120.833 120.500 -0.020 0.000 2.091 351 R HA -0.103 4.237 4.340 0.000 0.000 0.238 351 R C 2.124 178.453 176.300 0.049 0.000 1.136 351 R CA 1.406 57.509 56.100 0.005 0.000 0.959 351 R CB -0.980 29.308 30.300 -0.021 0.000 0.856 351 R HN 0.275 nan 8.270 nan 0.000 0.437 352 A N 1.051 123.891 122.820 0.033 0.000 1.898 352 A HA -0.112 4.208 4.320 0.000 0.000 0.216 352 A C 2.214 179.886 177.584 0.147 0.000 1.181 352 A CA 0.976 53.066 52.037 0.088 0.000 0.620 352 A CB -0.425 18.596 19.000 0.035 0.000 0.819 352 A HN 0.140 nan 8.150 nan 0.000 0.442 353 L N -0.069 121.189 121.223 0.059 0.000 2.093 353 L HA -0.089 4.251 4.340 0.000 0.000 0.208 353 L C 2.228 179.110 176.870 0.019 0.000 1.085 353 L CA 2.005 56.849 54.840 0.007 0.000 0.755 353 L CB -0.737 41.272 42.059 -0.083 0.000 0.904 353 L HN 0.496 nan 8.230 nan 0.000 0.435 354 E N -1.640 118.588 120.200 0.047 0.000 2.077 354 E HA -0.269 4.081 4.350 0.000 0.000 0.193 354 E C 1.998 178.664 176.600 0.109 0.000 0.989 354 E CA 1.504 57.936 56.400 0.053 0.000 0.800 354 E CB -0.264 29.466 29.700 0.049 0.000 0.746 354 E HN 0.458 nan 8.360 nan 0.000 0.452 355 F N 1.285 121.257 119.950 0.035 0.000 2.084 355 F HA -0.120 4.407 4.527 0.000 0.000 0.296 355 F C 2.175 178.031 175.800 0.092 0.000 1.111 355 F CA 1.404 59.444 58.000 0.068 0.000 1.224 355 F CB -0.449 38.608 39.000 0.095 0.000 0.991 355 F HN -0.030 nan 8.300 nan 0.000 0.471 356 A N 0.628 123.559 122.820 0.184 0.000 1.917 356 A HA -0.271 4.049 4.320 0.000 0.000 0.219 356 A C 2.229 179.871 177.584 0.096 0.000 1.182 356 A CA 2.253 54.371 52.037 0.134 0.000 0.633 356 A CB -0.801 18.410 19.000 0.352 0.000 0.819 356 A HN 0.541 nan 8.150 nan 0.000 0.448 357 K N -0.568 119.882 120.400 0.083 0.000 2.103 357 K HA -0.110 4.210 4.320 0.000 0.000 0.204 357 K C 2.233 178.825 176.600 -0.014 0.000 1.052 357 K CA 1.367 57.696 56.287 0.069 0.000 0.945 357 K CB -0.112 32.380 32.500 -0.014 0.000 0.722 357 K HN 0.574 nan 8.250 nan 0.000 0.443 358 K N 1.447 121.796 120.400 -0.086 0.000 2.031 358 K HA -0.164 4.156 4.320 0.000 0.000 0.205 358 K C 2.104 178.605 176.600 -0.166 0.000 1.049 358 K CA 1.245 57.467 56.287 -0.107 0.000 0.939 358 K CB 0.083 32.521 32.500 -0.104 0.000 0.717 358 K HN -0.016 nan 8.250 nan 0.000 0.438 359 E N 0.138 120.135 120.200 -0.338 0.000 2.072 359 E HA -0.143 4.207 4.350 0.000 0.000 0.191 359 E C 1.091 177.580 176.600 -0.185 0.000 0.985 359 E CA 1.549 57.736 56.400 -0.354 0.000 0.801 359 E CB -0.073 29.175 29.700 -0.752 0.000 0.750 359 E HN 0.646 nan 8.360 nan 0.000 0.452 360 G N 0.874 109.589 108.800 -0.142 0.000 2.179 360 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 360 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 360 G C 0.622 175.471 174.900 -0.085 0.000 0.977 360 G CA 0.551 45.605 45.100 -0.077 0.000 0.641 360 G HN 0.330 nan 8.290 nan 0.000 0.533 361 N N 0.194 118.839 118.700 -0.093 0.000 2.305 361 N HA 0.146 4.886 4.740 0.000 0.000 0.248 361 N C -0.444 175.027 175.510 -0.066 0.000 1.290 361 N CA 0.266 53.275 53.050 -0.070 0.000 0.873 361 N CB 1.062 39.522 38.487 -0.045 0.000 1.261 361 N HN 0.280 nan 8.380 nan 0.000 0.504 362 T N 1.413 115.929 114.554 -0.063 0.000 2.794 362 T HA 0.353 4.703 4.350 0.000 0.000 0.280 362 T C -0.332 174.345 174.700 -0.039 0.000 0.987 362 T CA -0.397 61.689 62.100 -0.023 0.000 0.993 362 T CB 1.963 70.900 68.868 0.115 0.000 0.939 362 T HN -0.006 nan 8.240 nan 0.000 0.449 363 L N 5.458 126.653 121.223 -0.047 0.000 2.264 363 L HA 0.654 4.994 4.340 0.000 0.000 0.289 363 L C -0.951 175.918 176.870 -0.001 0.000 1.044 363 L CA -0.314 54.502 54.840 -0.040 0.000 0.807 363 L CB 0.701 42.740 42.059 -0.033 0.000 1.192 363 L HN 0.413 nan 8.230 nan 0.000 0.425 364 V N 6.824 126.768 119.914 0.050 0.000 2.459 364 V HA 0.544 4.664 4.120 0.000 0.000 0.295 364 V C 0.000 176.110 176.094 0.026 0.000 1.029 364 V CA -0.430 61.905 62.300 0.059 0.000 0.874 364 V CB 1.584 33.493 31.823 0.143 0.000 0.985 364 V HN 0.651 nan 8.190 nan 0.000 0.438 365 I N 4.443 124.994 120.570 -0.031 0.000 2.498 365 I HA 0.623 4.793 4.170 0.000 0.000 0.290 365 I C -0.925 175.123 176.117 -0.115 0.000 1.032 365 I CA -0.840 60.419 61.300 -0.068 0.000 1.073 365 I CB 2.351 40.300 38.000 -0.086 0.000 1.251 365 I HN 0.269 nan 8.210 nan 0.000 0.426 366 V N 4.473 124.310 119.914 -0.127 0.000 2.531 366 V HA 0.756 4.877 4.120 0.000 0.000 0.301 366 V C -0.208 175.766 176.094 -0.200 0.000 1.034 366 V CA -0.217 61.989 62.300 -0.157 0.000 0.865 366 V CB 1.965 33.714 31.823 -0.124 0.000 0.995 366 V HN 0.911 nan 8.190 nan 0.000 0.424 367 T N 2.649 117.057 114.554 -0.244 0.000 2.649 367 T HA 0.817 5.167 4.350 0.000 0.000 0.305 367 T C -1.540 173.013 174.700 -0.244 0.000 1.409 367 T CA 0.407 62.341 62.100 -0.277 0.000 1.021 367 T CB 1.710 70.329 68.868 -0.415 0.000 1.726 367 T HN 1.186 nan 8.240 nan 0.000 0.475 368 A N 0.393 123.095 122.820 -0.198 0.000 2.479 368 A HA 0.691 5.011 4.320 0.000 0.000 0.296 368 A C 0.405 177.934 177.584 -0.093 0.000 1.121 368 A CA 0.100 52.030 52.037 -0.178 0.000 0.743 368 A CB 1.280 20.169 19.000 -0.185 0.000 1.323 368 A HN 0.875 nan 8.150 nan 0.000 0.415 369 D N -0.561 119.756 120.400 -0.138 0.000 2.249 369 D HA 0.119 4.759 4.640 0.000 0.000 0.205 369 D C 0.443 176.615 176.300 -0.213 0.000 0.962 369 D CA 1.839 55.884 54.000 0.076 0.000 0.860 369 D CB -0.292 40.681 40.800 0.288 0.000 0.955 369 D HN 0.808 nan 8.370 nan 0.000 0.505 370 H N -2.817 116.055 119.070 -0.330 0.000 2.917 370 H HA 0.705 5.261 4.556 0.000 0.000 0.299 370 H C -1.252 173.889 175.328 -0.312 0.000 1.418 370 H CA -0.887 54.735 56.048 -0.710 0.000 1.138 370 H CB 0.641 30.110 29.762 -0.489 0.000 1.830 370 H HN 0.062 nan 8.280 nan 0.000 0.514 371 A N 0.298 123.129 122.820 0.018 0.000 2.246 371 A HA 0.553 4.873 4.320 0.000 0.000 0.291 371 A C -0.424 177.273 177.584 0.188 0.000 1.103 371 A CA -0.090 52.020 52.037 0.121 0.000 0.844 371 A CB 0.448 19.570 19.000 0.203 0.000 1.136 371 A HN 0.789 nan 8.150 nan 0.000 0.500 372 H N -2.249 116.881 119.070 0.099 0.000 3.476 372 H HA 0.640 5.196 4.556 0.000 0.000 0.317 372 H C 1.100 176.489 175.328 0.101 0.000 1.674 372 H CA 0.245 56.358 56.048 0.108 0.000 1.247 372 H CB 1.497 31.280 29.762 0.036 0.000 1.740 372 H HN 0.587 nan 8.280 nan 0.000 0.667 373 A N 0.200 123.318 122.820 0.498 0.000 1.935 373 A HA 0.025 4.345 4.320 0.000 0.000 0.214 373 A C 0.818 178.429 177.584 0.045 0.000 1.178 373 A CA 0.898 53.103 52.037 0.281 0.000 0.640 373 A CB -0.729 18.509 19.000 0.396 0.000 0.825 373 A HN 0.554 nan 8.150 nan 0.000 0.447 374 S N 0.439 116.074 115.700 -0.108 0.000 2.563 374 S HA 0.259 4.730 4.470 0.000 0.000 0.294 374 S C -0.271 174.188 174.600 -0.235 0.000 1.279 374 S CA -0.076 57.853 58.200 -0.451 0.000 1.069 374 S CB 0.275 63.202 63.200 -0.456 0.000 0.828 374 S HN 0.511 nan 8.310 nan 0.000 0.497 375 Q N 1.833 121.471 119.800 -0.269 0.000 2.397 375 Q HA 0.524 4.864 4.340 0.000 0.000 0.275 375 Q C -0.948 174.987 176.000 -0.109 0.000 1.090 375 Q CA -0.676 55.052 55.803 -0.124 0.000 0.809 375 Q CB 2.230 30.927 28.738 -0.069 0.000 1.362 375 Q HN 0.757 nan 8.270 nan 0.000 0.431 376 I N 2.758 123.298 120.570 -0.050 0.000 2.315 376 I HA 0.305 4.475 4.170 0.000 0.000 0.291 376 I C 0.010 176.122 176.117 -0.008 0.000 1.006 376 I CA -0.636 60.651 61.300 -0.022 0.000 1.265 376 I CB 0.830 38.831 38.000 0.002 0.000 1.387 376 I HN 0.307 nan 8.210 nan 0.000 0.475 377 V N 3.055 122.968 119.914 -0.002 0.000 3.126 377 V HA 0.860 4.980 4.120 0.000 0.000 0.314 377 V C 0.271 176.373 176.094 0.014 0.000 1.138 377 V CA -1.114 61.191 62.300 0.007 0.000 1.034 377 V CB 1.541 33.370 31.823 0.010 0.000 1.075 377 V HN 0.733 nan 8.190 nan 0.000 0.442 378 A N 1.474 124.303 122.820 0.013 0.000 2.483 378 A HA 0.495 4.815 4.320 0.000 0.000 0.238 378 A C -1.232 176.360 177.584 0.013 0.000 1.070 378 A CA -0.444 51.601 52.037 0.012 0.000 0.770 378 A CB -0.506 18.500 19.000 0.009 0.000 1.008 378 A HN 0.856 nan 8.150 nan 0.000 0.497 379 P HA -0.182 nan 4.420 nan 0.000 0.217 379 P C 0.549 177.850 177.300 0.003 0.000 1.151 379 P CA 1.795 64.901 63.100 0.011 0.000 0.849 379 P CB 0.066 31.770 31.700 0.008 0.000 0.787 380 D N -2.646 117.752 120.400 -0.002 0.000 2.395 380 D HA 0.012 4.652 4.640 0.000 0.000 0.226 380 D C -0.310 175.982 176.300 -0.014 0.000 1.146 380 D CA 0.076 54.068 54.000 -0.014 0.000 0.830 380 D CB -0.614 40.177 40.800 -0.014 0.000 0.958 380 D HN 0.031 nan 8.370 nan 0.000 0.501 381 T N 1.282 115.835 114.554 -0.001 0.000 2.870 381 T HA 0.048 4.398 4.350 0.000 0.000 0.300 381 T C 0.175 174.877 174.700 0.005 0.000 0.989 381 T CA -0.060 62.046 62.100 0.009 0.000 1.139 381 T CB 1.638 70.520 68.868 0.024 0.000 0.920 381 T HN 0.064 nan 8.240 nan 0.000 0.537 382 K N 2.523 122.928 120.400 0.009 0.000 2.357 382 K HA 0.559 4.879 4.320 0.000 0.000 0.251 382 K C -0.507 176.153 176.600 0.100 0.000 1.069 382 K CA -0.477 55.817 56.287 0.011 0.000 0.994 382 K CB 0.271 32.751 32.500 -0.033 0.000 1.411 382 K HN 0.710 nan 8.250 nan 0.000 0.450 383 A N 3.742 126.646 122.820 0.141 0.000 2.306 383 A HA 0.497 4.817 4.320 0.000 0.000 0.330 383 A C -1.755 175.978 177.584 0.248 0.000 1.146 383 A CA -1.373 50.761 52.037 0.161 0.000 0.827 383 A CB 0.583 19.660 19.000 0.129 0.000 1.178 383 A HN 0.596 nan 8.150 nan 0.000 0.490 384 P HA 0.022 nan 4.420 nan 0.000 0.222 384 P C 0.985 178.424 177.300 0.231 0.000 1.153 384 P CA 1.394 64.648 63.100 0.256 0.000 0.798 384 P CB 0.244 32.024 31.700 0.134 0.000 0.796 385 G N 0.416 109.340 108.800 0.208 0.000 2.829 385 G HA2 0.486 4.446 3.960 0.000 0.000 0.173 385 G HA3 0.486 4.446 3.960 0.000 0.000 0.173 385 G C -0.494 174.559 174.900 0.255 0.000 1.476 385 G CA -0.582 44.631 45.100 0.187 0.000 1.072 385 G HN 0.059 nan 8.290 nan 0.000 0.577 386 L N 0.896 122.257 121.223 0.230 0.000 2.309 386 L HA 0.577 4.917 4.340 0.000 0.000 0.282 386 L C 0.319 177.349 176.870 0.266 0.000 1.036 386 L CA -0.597 54.381 54.840 0.231 0.000 0.806 386 L CB 1.809 43.974 42.059 0.177 0.000 1.220 386 L HN 0.706 nan 8.230 nan 0.000 0.429 387 T N 0.048 114.727 114.554 0.208 0.000 2.841 387 T HA 0.665 5.015 4.350 0.000 0.000 0.296 387 T C -0.996 173.794 174.700 0.151 0.000 1.166 387 T CA -0.863 61.344 62.100 0.179 0.000 1.007 387 T CB 2.505 71.446 68.868 0.122 0.000 1.253 387 T HN 0.645 nan 8.240 nan 0.000 0.511 388 Q N -0.152 119.727 119.800 0.132 0.000 2.438 388 Q HA 0.600 4.940 4.340 0.000 0.000 0.272 388 Q C -2.086 173.970 176.000 0.094 0.000 0.994 388 Q CA -0.936 54.932 55.803 0.109 0.000 0.887 388 Q CB 1.913 30.726 28.738 0.125 0.000 1.432 388 Q HN 1.226 nan 8.270 nan 0.000 0.392 389 A N 3.440 126.307 122.820 0.079 0.000 2.301 389 A HA 0.775 5.095 4.320 0.000 0.000 0.312 389 A C -1.297 176.345 177.584 0.098 0.000 1.182 389 A CA -0.398 51.685 52.037 0.076 0.000 0.826 389 A CB 0.534 19.566 19.000 0.054 0.000 1.134 389 A HN 0.577 nan 8.150 nan 0.000 0.501 390 L N 1.891 123.191 121.223 0.128 0.000 2.354 390 L HA 0.410 4.750 4.340 0.000 0.000 0.269 390 L C -0.257 176.721 176.870 0.180 0.000 1.005 390 L CA -0.676 54.285 54.840 0.200 0.000 0.819 390 L CB 1.923 44.166 42.059 0.306 0.000 1.311 390 L HN 0.592 nan 8.230 nan 0.000 0.423 391 N N 1.165 119.968 118.700 0.173 0.000 2.437 391 N HA 0.235 4.975 4.740 0.000 0.000 0.243 391 N C -0.122 175.317 175.510 -0.118 0.000 1.041 391 N CA -0.150 52.922 53.050 0.037 0.000 0.940 391 N CB 1.317 39.811 38.487 0.011 0.000 1.133 391 N HN 0.753 nan 8.380 nan 0.000 0.506 392 T N -1.320 113.138 114.554 -0.160 0.000 2.770 392 T HA 0.174 4.524 4.350 0.000 0.000 0.281 392 T C 1.350 175.841 174.700 -0.348 0.000 0.981 392 T CA -0.415 61.462 62.100 -0.372 0.000 0.955 392 T CB 1.416 70.198 68.868 -0.143 0.000 1.060 392 T HN 0.384 nan 8.240 nan 0.000 0.531 393 K N -0.158 120.035 120.400 -0.346 0.000 2.147 393 K HA -0.121 4.199 4.320 0.000 0.000 0.205 393 K C 1.299 177.818 176.600 -0.135 0.000 1.049 393 K CA 1.472 57.626 56.287 -0.222 0.000 0.936 393 K CB -0.285 32.113 32.500 -0.170 0.000 0.722 393 K HN 0.572 nan 8.250 nan 0.000 0.446 394 D N -0.191 120.142 120.400 -0.110 0.000 2.378 394 D HA -0.044 4.596 4.640 0.000 0.000 0.222 394 D C 0.865 177.127 176.300 -0.064 0.000 0.980 394 D CA 1.230 55.188 54.000 -0.071 0.000 0.907 394 D CB 0.186 40.955 40.800 -0.053 0.000 0.899 394 D HN 0.527 nan 8.370 nan 0.000 0.527 395 G N 0.456 109.209 108.800 -0.079 0.000 2.160 395 G HA2 -0.088 3.872 3.960 0.000 0.000 0.244 395 G HA3 -0.088 3.872 3.960 0.000 0.000 0.244 395 G C 0.208 175.082 174.900 -0.043 0.000 1.022 395 G CA 0.250 45.314 45.100 -0.061 0.000 0.741 395 G HN 0.656 nan 8.290 nan 0.000 0.508 396 A N -1.287 121.507 122.820 -0.043 0.000 2.479 396 A HA 0.919 5.239 4.320 0.000 0.000 0.296 396 A C -0.123 177.455 177.584 -0.010 0.000 1.121 396 A CA -0.318 51.706 52.037 -0.022 0.000 0.743 396 A CB 2.012 21.002 19.000 -0.018 0.000 1.323 396 A HN 1.183 nan 8.150 nan 0.000 0.415 397 V N 1.651 121.569 119.914 0.006 0.000 2.509 397 V HA 0.531 4.651 4.120 0.000 0.000 0.284 397 V C 0.118 176.234 176.094 0.038 0.000 1.047 397 V CA -0.097 62.219 62.300 0.027 0.000 0.952 397 V CB 1.261 33.098 31.823 0.024 0.000 0.988 397 V HN 0.897 nan 8.190 nan 0.000 0.469 398 M N 5.533 125.172 119.600 0.065 0.000 2.326 398 M HA 0.646 5.126 4.480 0.000 0.000 0.306 398 M C -1.752 174.593 176.300 0.074 0.000 1.054 398 M CA -0.434 54.908 55.300 0.069 0.000 0.922 398 M CB 1.884 34.542 32.600 0.098 0.000 1.632 398 M HN 0.410 nan 8.290 nan 0.000 0.436 399 V N 6.013 125.958 119.914 0.052 0.000 2.472 399 V HA 0.516 4.636 4.120 0.000 0.000 0.290 399 V C -0.190 175.924 176.094 0.033 0.000 1.037 399 V CA -0.468 61.862 62.300 0.050 0.000 0.908 399 V CB 1.840 33.686 31.823 0.040 0.000 0.985 399 V HN 0.953 nan 8.190 nan 0.000 0.454 400 M N 3.195 122.816 119.600 0.036 0.000 2.436 400 M HA 0.535 5.015 4.480 0.000 0.000 0.331 400 M C -0.350 175.920 176.300 -0.051 0.000 1.135 400 M CA -0.131 55.148 55.300 -0.035 0.000 0.987 400 M CB 2.150 34.733 32.600 -0.028 0.000 1.687 400 M HN 0.647 nan 8.290 nan 0.000 0.445 401 S N 1.708 117.294 115.700 -0.190 0.000 2.536 401 S HA 0.679 5.149 4.470 0.000 0.000 0.287 401 S C -1.928 172.482 174.600 -0.317 0.000 1.101 401 S CA -0.504 57.628 58.200 -0.114 0.000 0.950 401 S CB 0.860 64.048 63.200 -0.021 0.000 1.056 401 S HN 0.525 nan 8.310 nan 0.000 0.481 402 Y N 2.005 122.345 120.300 0.066 0.000 2.426 402 Y HA 0.522 5.072 4.550 0.000 0.000 0.325 402 Y C 0.914 176.861 175.900 0.078 0.000 0.989 402 Y CA -0.756 57.385 58.100 0.069 0.000 1.284 402 Y CB 1.805 40.300 38.460 0.060 0.000 1.104 402 Y HN 0.811 nan 8.280 nan 0.000 0.481 403 G N 1.684 110.585 108.800 0.169 0.000 4.543 403 G HA2 0.018 3.978 3.960 0.000 0.000 0.286 403 G HA3 0.018 3.978 3.960 0.000 0.000 0.286 403 G C 0.116 175.084 174.900 0.113 0.000 1.112 403 G CA -0.465 44.717 45.100 0.136 0.000 0.870 403 G HN 0.563 nan 8.290 nan 0.000 0.540 404 N N -0.751 118.028 118.700 0.131 0.000 2.200 404 N HA 0.192 4.932 4.740 0.000 0.000 0.224 404 N C -0.180 175.390 175.510 0.100 0.000 1.179 404 N CA -0.349 52.767 53.050 0.110 0.000 0.877 404 N CB 0.976 39.534 38.487 0.119 0.000 1.072 404 N HN 0.043 nan 8.380 nan 0.000 0.519 405 S N -0.507 115.252 115.700 0.098 0.000 2.592 405 S HA 0.254 4.724 4.470 0.000 0.000 0.275 405 S C -0.547 174.084 174.600 0.051 0.000 1.169 405 S CA -0.561 57.684 58.200 0.075 0.000 0.958 405 S CB 1.015 64.271 63.200 0.093 0.000 1.095 405 S HN 0.170 nan 8.310 nan 0.000 0.471 406 E N 1.868 122.083 120.200 0.026 0.000 2.489 406 E HA 0.084 4.434 4.350 0.000 0.000 0.193 406 E C 0.394 176.993 176.600 -0.001 0.000 1.057 406 E CA 0.168 56.569 56.400 0.001 0.000 0.866 406 E CB 0.315 30.006 29.700 -0.014 0.000 0.916 406 E HN 0.573 nan 8.360 nan 0.000 0.500 407 E N 0.420 120.629 120.200 0.014 0.000 2.790 407 E HA 0.048 4.398 4.350 0.000 0.000 0.256 407 E C 0.434 177.042 176.600 0.012 0.000 1.246 407 E CA -0.209 56.196 56.400 0.008 0.000 1.041 407 E CB 0.356 30.062 29.700 0.010 0.000 1.272 407 E HN -0.053 nan 8.360 nan 0.000 0.603 408 D N -0.198 120.205 120.400 0.006 0.000 2.347 408 D HA -0.026 4.614 4.640 0.000 0.000 0.215 408 D C 0.322 176.635 176.300 0.022 0.000 0.976 408 D CA 0.781 54.784 54.000 0.005 0.000 0.884 408 D CB 0.215 41.012 40.800 -0.005 0.000 0.915 408 D HN 0.049 nan 8.370 nan 0.000 0.526 409 S N 0.500 116.226 115.700 0.043 0.000 2.605 409 S HA 0.221 4.691 4.470 0.000 0.000 0.308 409 S C -0.449 174.257 174.600 0.177 0.000 1.113 409 S CA -0.862 57.400 58.200 0.103 0.000 1.049 409 S CB 0.999 64.225 63.200 0.044 0.000 1.001 409 S HN -0.200 nan 8.310 nan 0.000 0.480 410 Q N 2.765 122.710 119.800 0.242 0.000 2.417 410 Q HA 0.387 4.727 4.340 0.000 0.000 0.241 410 Q C 0.038 176.284 176.000 0.411 0.000 1.008 410 Q CA 0.140 56.108 55.803 0.275 0.000 0.901 410 Q CB 0.627 29.526 28.738 0.269 0.000 1.259 410 Q HN 0.716 nan 8.270 nan 0.000 0.489 411 E N 0.021 120.405 120.200 0.307 0.000 2.264 411 E HA 0.298 4.648 4.350 0.000 0.000 0.260 411 E C -0.563 176.118 176.600 0.135 0.000 0.961 411 E CA -0.653 55.876 56.400 0.216 0.000 0.834 411 E CB 1.080 30.840 29.700 0.100 0.000 1.230 411 E HN 0.478 nan 8.360 nan 0.000 0.412 412 H N -0.143 118.808 119.070 -0.198 0.000 2.730 412 H HA 0.170 4.726 4.556 0.000 0.000 0.376 412 H C 0.034 175.335 175.328 -0.044 0.000 1.299 412 H CA -0.148 55.707 56.048 -0.322 0.000 1.447 412 H CB 0.841 30.362 29.762 -0.401 0.000 1.493 412 H HN 0.426 nan 8.280 nan 0.000 0.619 413 T N -2.019 112.645 114.554 0.184 0.000 2.896 413 T HA 0.378 4.729 4.350 0.000 0.000 0.297 413 T C 0.823 175.681 174.700 0.262 0.000 1.108 413 T CA -0.696 61.518 62.100 0.190 0.000 1.004 413 T CB 1.675 70.642 68.868 0.165 0.000 1.159 413 T HN 0.644 nan 8.240 nan 0.000 0.499 414 G N 0.258 109.202 108.800 0.239 0.000 3.371 414 G HA2 0.311 4.271 3.960 0.000 0.000 0.248 414 G HA3 0.311 4.271 3.960 0.000 0.000 0.248 414 G C 0.445 175.459 174.900 0.190 0.000 1.161 414 G CA -0.233 45.033 45.100 0.278 0.000 0.796 414 G HN 0.868 nan 8.290 nan 0.000 0.539 415 S N 0.612 116.441 115.700 0.215 0.000 2.562 415 S HA 0.204 4.674 4.470 0.000 0.000 0.281 415 S C 0.942 175.678 174.600 0.228 0.000 1.333 415 S CA -0.538 57.762 58.200 0.166 0.000 1.052 415 S CB 0.414 63.705 63.200 0.151 0.000 0.884 415 S HN 0.623 nan 8.310 nan 0.000 0.506 416 Q N 4.279 124.164 119.800 0.141 0.000 2.474 416 Q HA 0.455 4.795 4.340 0.000 0.000 0.256 416 Q C -0.024 176.132 176.000 0.260 0.000 1.048 416 Q CA -0.411 55.507 55.803 0.191 0.000 0.922 416 Q CB 0.337 29.160 28.738 0.141 0.000 1.288 416 Q HN 0.632 nan 8.270 nan 0.000 0.484 417 L N -1.688 119.730 121.223 0.326 0.000 2.397 417 L HA 0.615 4.955 4.340 0.000 0.000 0.251 417 L C -0.743 176.177 176.870 0.084 0.000 1.064 417 L CA -1.297 53.660 54.840 0.196 0.000 0.859 417 L CB 1.808 43.974 42.059 0.179 0.000 1.468 417 L HN 0.894 nan 8.230 nan 0.000 0.411 418 R N 1.197 121.698 120.500 0.002 0.000 2.570 418 R HA 0.489 4.829 4.340 0.000 0.000 0.277 418 R C -1.002 175.170 176.300 -0.213 0.000 1.039 418 R CA 0.024 56.080 56.100 -0.072 0.000 1.065 418 R CB 0.501 30.777 30.300 -0.040 0.000 0.964 418 R HN 0.766 nan 8.270 nan 0.000 0.428 419 I N 3.255 123.677 120.570 -0.247 0.000 2.499 419 I HA 0.524 4.694 4.170 0.000 0.000 0.288 419 I C -1.494 174.523 176.117 -0.167 0.000 1.048 419 I CA -0.442 60.654 61.300 -0.340 0.000 1.062 419 I CB 1.847 39.499 38.000 -0.580 0.000 1.238 419 I HN 0.809 nan 8.210 nan 0.000 0.426 420 A N 5.713 128.455 122.820 -0.130 0.000 2.454 420 A HA 1.009 5.329 4.320 0.000 0.000 0.302 420 A C -1.261 176.302 177.584 -0.035 0.000 1.079 420 A CA -0.236 51.767 52.037 -0.056 0.000 0.731 420 A CB 1.835 20.817 19.000 -0.029 0.000 1.299 420 A HN 1.062 nan 8.150 nan 0.000 0.413 421 A N 0.135 122.962 122.820 0.013 0.000 2.594 421 A HA 0.786 5.106 4.320 0.000 0.000 0.291 421 A C -1.771 175.884 177.584 0.118 0.000 1.105 421 A CA -0.410 51.652 52.037 0.042 0.000 0.694 421 A CB 1.198 20.205 19.000 0.011 0.000 1.291 421 A HN 1.961 nan 8.150 nan 0.000 0.410 422 Y N 0.192 120.487 120.300 -0.008 0.000 2.470 422 Y HA 0.616 5.166 4.550 0.000 0.000 0.341 422 Y C 0.244 176.146 175.900 0.003 0.000 1.021 422 Y CA 0.472 58.572 58.100 0.000 0.000 1.025 422 Y CB 1.661 40.123 38.460 0.004 0.000 1.266 422 Y HN 2.388 nan 8.280 nan 0.000 0.448 423 G N 4.169 112.468 108.800 -0.835 0.000 2.466 423 G HA2 -0.089 3.871 3.960 0.000 0.000 0.316 423 G HA3 -0.089 3.871 3.960 0.000 0.000 0.316 423 G C -3.165 171.573 174.900 -0.270 0.000 1.270 423 G CA -1.023 43.703 45.100 -0.622 0.000 0.982 423 G HN 0.565 nan 8.290 nan 0.000 0.506 424 P HA 0.296 nan 4.420 nan 0.000 0.264 424 P C 0.345 177.710 177.300 0.107 0.000 1.193 424 P CA 0.869 63.955 63.100 -0.024 0.000 0.763 424 P CB 0.014 31.752 31.700 0.063 0.000 0.810 425 H N 0.920 119.947 119.070 -0.071 0.000 3.395 425 H HA -0.232 4.324 4.556 0.000 0.000 0.222 425 H C 1.151 176.455 175.328 -0.040 0.000 1.099 425 H CA 0.787 56.808 56.048 -0.045 0.000 1.182 425 H CB -1.606 28.135 29.762 -0.035 0.000 1.188 425 H HN 0.568 nan 8.280 nan 0.000 0.317 426 A N 0.822 123.652 122.820 0.018 0.000 2.121 426 A HA 0.232 4.552 4.320 0.000 0.000 0.218 426 A C 2.468 180.058 177.584 0.009 0.000 1.154 426 A CA 1.367 53.407 52.037 0.005 0.000 0.679 426 A CB -0.364 18.617 19.000 -0.032 0.000 0.795 426 A HN 0.539 nan 8.150 nan 0.000 0.458 427 A N 0.285 123.102 122.820 -0.004 0.000 2.121 427 A HA -0.114 4.206 4.320 0.000 0.000 0.218 427 A C 1.568 179.165 177.584 0.023 0.000 1.154 427 A CA 1.159 53.196 52.037 0.000 0.000 0.679 427 A CB -0.466 18.522 19.000 -0.021 0.000 0.795 427 A HN 0.538 nan 8.150 nan 0.000 0.458 428 N N -0.244 118.482 118.700 0.044 0.000 2.515 428 N HA 0.000 4.740 4.740 0.000 0.000 0.191 428 N C 0.914 176.466 175.510 0.070 0.000 1.182 428 N CA 0.509 53.599 53.050 0.065 0.000 0.879 428 N CB 0.537 39.082 38.487 0.096 0.000 0.984 428 N HN 0.292 nan 8.380 nan 0.000 0.453 429 V N 0.334 120.278 119.914 0.050 0.000 3.660 429 V HA 0.079 4.199 4.120 0.000 0.000 0.276 429 V C 0.590 176.704 176.094 0.033 0.000 1.317 429 V CA 0.217 62.541 62.300 0.040 0.000 1.097 429 V CB 0.666 32.494 31.823 0.009 0.000 0.863 429 V HN -0.117 nan 8.190 nan 0.000 0.438 430 V N 1.198 121.133 119.914 0.035 0.000 2.686 430 V HA 0.690 4.810 4.120 0.000 0.000 0.295 430 V C 0.968 177.089 176.094 0.044 0.000 1.055 430 V CA 0.732 63.051 62.300 0.032 0.000 1.050 430 V CB 0.154 31.991 31.823 0.025 0.000 0.984 430 V HN 0.609 nan 8.190 nan 0.000 0.482 431 G N 3.385 112.211 108.800 0.043 0.000 2.568 431 G HA2 -0.110 3.850 3.960 0.000 0.000 0.222 431 G HA3 -0.110 3.850 3.960 0.000 0.000 0.222 431 G C -0.892 174.051 174.900 0.072 0.000 1.321 431 G CA -0.083 45.048 45.100 0.051 0.000 0.893 431 G HN 1.090 nan 8.290 nan 0.000 0.569 432 L N 1.674 122.944 121.223 0.078 0.000 2.276 432 L HA 0.757 5.097 4.340 0.000 0.000 0.286 432 L C 1.060 178.002 176.870 0.120 0.000 1.061 432 L CA 1.122 56.025 54.840 0.104 0.000 0.807 432 L CB 1.176 43.288 42.059 0.088 0.000 1.177 432 L HN 1.560 nan 8.230 nan 0.000 0.429 433 T N 0.230 114.884 114.554 0.168 0.000 2.778 433 T HA 0.577 4.927 4.350 0.000 0.000 0.293 433 T C -1.052 173.766 174.700 0.197 0.000 1.144 433 T CA -0.852 61.355 62.100 0.177 0.000 1.010 433 T CB 1.407 70.393 68.868 0.196 0.000 1.325 433 T HN 0.555 nan 8.240 nan 0.000 0.515 434 D N -1.125 119.365 120.400 0.150 0.000 2.350 434 D HA 0.324 4.964 4.640 0.000 0.000 0.238 434 D C 1.190 177.480 176.300 -0.016 0.000 0.989 434 D CA -0.658 53.364 54.000 0.037 0.000 0.921 434 D CB 2.197 43.012 40.800 0.024 0.000 1.297 434 D HN 0.683 nan 8.370 nan 0.000 0.490 435 Q N 0.344 119.951 119.800 -0.322 0.000 2.197 435 Q HA -0.187 4.153 4.340 0.000 0.000 0.207 435 Q C 1.438 177.478 176.000 0.066 0.000 0.984 435 Q CA 2.211 57.809 55.803 -0.341 0.000 0.869 435 Q CB -0.050 28.439 28.738 -0.415 0.000 0.906 435 Q HN 0.728 nan 8.270 nan 0.000 0.426 436 T N -2.185 112.398 114.554 0.048 0.000 2.962 436 T HA -0.109 4.241 4.350 0.000 0.000 0.270 436 T C 1.231 176.146 174.700 0.358 0.000 1.088 436 T CA 1.095 63.296 62.100 0.167 0.000 1.127 436 T CB -0.164 68.774 68.868 0.116 0.000 0.883 436 T HN 0.239 nan 8.240 nan 0.000 0.493 437 D N 0.930 121.508 120.400 0.297 0.000 2.178 437 D HA -0.022 4.618 4.640 0.000 0.000 0.202 437 D C 1.962 178.458 176.300 0.326 0.000 0.974 437 D CA 0.573 54.772 54.000 0.332 0.000 0.841 437 D CB -0.164 40.772 40.800 0.226 0.000 0.953 437 D HN 0.267 nan 8.370 nan 0.000 0.478 438 L N 0.609 122.018 121.223 0.311 0.000 2.012 438 L HA -0.169 4.171 4.340 0.000 0.000 0.210 438 L C 2.140 179.136 176.870 0.211 0.000 1.073 438 L CA 1.398 56.395 54.840 0.263 0.000 0.748 438 L CB -1.012 41.239 42.059 0.321 0.000 0.891 438 L HN -0.050 nan 8.230 nan 0.000 0.431 439 F N -0.541 119.474 119.950 0.109 0.000 2.063 439 F HA -0.351 4.176 4.527 0.000 0.000 0.298 439 F C 2.181 177.878 175.800 -0.171 0.000 1.109 439 F CA 2.076 60.030 58.000 -0.077 0.000 1.212 439 F CB -0.780 38.053 39.000 -0.279 0.000 0.973 439 F HN 0.189 nan 8.300 nan 0.000 0.480 440 Y N 0.099 120.420 120.300 0.034 0.000 2.352 440 Y HA -0.161 4.389 4.550 0.000 0.000 0.292 440 Y C 2.665 178.498 175.900 -0.112 0.000 1.136 440 Y CA 1.683 59.735 58.100 -0.079 0.000 1.227 440 Y CB -1.321 37.197 38.460 0.098 0.000 0.991 440 Y HN 0.048 nan 8.280 nan 0.000 0.545 441 T N -0.118 114.483 114.554 0.077 0.000 2.777 441 T HA -0.161 4.189 4.350 0.000 0.000 0.266 441 T C 1.911 176.565 174.700 -0.077 0.000 1.040 441 T CA 1.451 63.573 62.100 0.037 0.000 1.141 441 T CB -0.251 68.668 68.868 0.086 0.000 0.868 441 T HN 0.298 nan 8.240 nan 0.000 0.444 442 M N 0.672 120.199 119.600 -0.121 0.000 2.200 442 M HA -0.012 4.468 4.480 0.000 0.000 0.265 442 M C 2.425 178.572 176.300 -0.254 0.000 1.066 442 M CA 1.325 56.534 55.300 -0.151 0.000 1.127 442 M CB -0.328 32.217 32.600 -0.093 0.000 1.379 442 M HN 0.096 nan 8.290 nan 0.000 0.420 443 K N 0.878 121.042 120.400 -0.393 0.000 2.057 443 K HA -0.113 4.207 4.320 0.000 0.000 0.207 443 K C 1.903 178.362 176.600 -0.234 0.000 1.049 443 K CA 1.490 57.544 56.287 -0.388 0.000 0.931 443 K CB -0.021 32.125 32.500 -0.590 0.000 0.714 443 K HN 0.268 nan 8.250 nan 0.000 0.440 444 A N 0.736 123.439 122.820 -0.195 0.000 1.970 444 A HA 0.055 4.375 4.320 0.000 0.000 0.216 444 A C 2.218 179.572 177.584 -0.384 0.000 1.170 444 A CA 1.344 53.277 52.037 -0.174 0.000 0.645 444 A CB -0.453 18.510 19.000 -0.063 0.000 0.816 444 A HN 0.453 nan 8.150 nan 0.000 0.447 445 A N -0.154 122.334 122.820 -0.554 0.000 1.898 445 A HA 0.035 4.355 4.320 0.000 0.000 0.216 445 A C 2.002 179.365 177.584 -0.367 0.000 1.181 445 A CA 1.323 52.861 52.037 -0.832 0.000 0.620 445 A CB -0.500 18.196 19.000 -0.506 0.000 0.819 445 A HN 0.438 nan 8.150 nan 0.000 0.442 446 L N -0.989 120.095 121.223 -0.231 0.000 2.478 446 L HA 0.115 4.455 4.340 0.000 0.000 0.223 446 L C 1.583 178.389 176.870 -0.106 0.000 1.140 446 L CA 0.519 55.279 54.840 -0.133 0.000 0.842 446 L CB -0.391 41.605 42.059 -0.105 0.000 0.953 446 L HN 0.610 nan 8.230 nan 0.000 0.452 447 G N 0.789 109.514 108.800 -0.126 0.000 2.246 447 G HA2 -0.256 3.704 3.960 0.000 0.000 0.273 447 G HA3 -0.256 3.704 3.960 0.000 0.000 0.273 447 G C -0.102 174.763 174.900 -0.059 0.000 1.055 447 G CA -0.257 44.799 45.100 -0.074 0.000 0.851 447 G HN 0.078 nan 8.290 nan 0.000 0.500 448 L N -0.306 120.866 121.223 -0.085 0.000 2.436 448 L HA 0.733 5.073 4.340 0.000 0.000 0.265 448 L C 0.932 177.779 176.870 -0.039 0.000 1.168 448 L CA 0.708 55.506 54.840 -0.070 0.000 0.815 448 L CB 0.461 42.451 42.059 -0.115 0.000 1.109 448 L HN 0.625 nan 8.230 nan 0.000 0.462 449 K N 0.000 120.391 120.400 -0.014 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.294 56.287 0.012 0.000 0.838 449 K CB 0.000 32.508 32.500 0.014 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543