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 1f25_1_A DATA FIRST_RESID 5 DATA SEQUENCE APSFPFSRAS GPEPPAEFAK LRATNPVSQV KLFDGSLAWL VTKHKDVCFV DATA SEQUENCE ATSEKLSKVR TRQGFPELSA SGKQAAKAKP TFVDMDPPEH MHQRSMVEPT DATA SEQUENCE FTPEAVKNLQ PYIQRTVDDL LEQMKQKGCA NGPVDLVKEF ALPVPSYIIY DATA SEQUENCE TLLGVPFNDL EYLTQQNAIR TNGSSTAREA SAANQELLDY LAILVEQRLV DATA SEQUENCE EPKDDIISKL CTEQVKPGNI DKSDAVQIAF LLLVAGNANM VNMIALGVAT DATA SEQUENCE LAQHPDQLAQ LKANPSLAPQ FVEELCRYHT ASALAIKRTA KEDVMIGDKL DATA SEQUENCE VRANEGIIAS NQSANRDEEV FENPDEFNMN RKWPPQDPLG FGFGDHRCIA DATA SEQUENCE EHLAKAELTT VFSTLYQKFP DLKVAVPLGK INYTPLNRDV GIVDLPVIF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.605 177.584 0.035 0.000 1.274 5 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 5 A CB 0.000 18.964 19.000 -0.059 0.000 0.831 6 P HA 0.430 nan 4.420 nan 0.000 0.277 6 P C 0.002 177.425 177.300 0.205 0.000 1.240 6 P CA -0.011 63.188 63.100 0.164 0.000 0.798 6 P CB 1.066 32.910 31.700 0.239 0.000 0.979 7 S N 1.218 117.028 115.700 0.183 0.000 2.562 7 S HA 0.296 4.764 4.470 -0.003 0.000 0.281 7 S C -0.273 174.452 174.600 0.208 0.000 1.333 7 S CA 0.119 58.413 58.200 0.157 0.000 1.052 7 S CB -0.403 62.861 63.200 0.106 0.000 0.884 7 S HN 0.471 nan 8.310 nan 0.000 0.506 8 F N 4.241 124.139 119.950 -0.087 0.000 2.578 8 F HA 0.515 5.041 4.527 -0.003 0.000 0.311 8 F C -2.454 173.259 175.800 -0.145 0.000 1.094 8 F CA -2.206 55.614 58.000 -0.301 0.000 0.923 8 F CB 1.613 40.329 39.000 -0.473 0.000 1.230 8 F HN 0.338 nan 8.300 nan 0.000 0.450 9 P HA 0.164 nan 4.420 nan 0.000 0.272 9 P C -0.791 176.049 177.300 -0.767 0.000 1.223 9 P CA 0.204 62.330 63.100 -1.623 0.000 0.784 9 P CB 0.577 31.720 31.700 -0.927 0.000 0.923 10 F N -0.215 119.360 119.950 -0.626 0.000 2.406 10 F HA 0.187 4.712 4.527 -0.003 0.000 0.327 10 F C 1.504 177.153 175.800 -0.252 0.000 1.153 10 F CA -0.417 57.402 58.000 -0.301 0.000 1.218 10 F CB 0.564 39.390 39.000 -0.290 0.000 1.215 10 F HN 0.173 nan 8.300 nan 0.000 0.570 11 S N 1.002 116.717 115.700 0.025 0.000 2.578 11 S HA 0.366 4.835 4.470 -0.003 0.000 0.283 11 S C -0.119 174.456 174.600 -0.042 0.000 1.195 11 S CA -0.919 57.264 58.200 -0.030 0.000 1.050 11 S CB 0.978 64.159 63.200 -0.032 0.000 1.012 11 S HN 0.407 nan 8.310 nan 0.000 0.511 12 R N 1.066 121.543 120.500 -0.039 0.000 2.698 12 R HA 0.099 4.438 4.340 -0.003 0.000 0.266 12 R C 1.323 177.585 176.300 -0.063 0.000 1.026 12 R CA 0.115 56.189 56.100 -0.044 0.000 1.102 12 R CB 0.118 30.392 30.300 -0.044 0.000 0.978 12 R HN 0.774 nan 8.270 nan 0.000 0.436 13 A N 1.646 124.425 122.820 -0.068 0.000 2.015 13 A HA -0.098 4.221 4.320 -0.003 0.000 0.219 13 A C 0.719 178.262 177.584 -0.068 0.000 1.163 13 A CA 1.693 53.689 52.037 -0.070 0.000 0.646 13 A CB -0.106 18.856 19.000 -0.063 0.000 0.806 13 A HN 0.808 nan 8.150 nan 0.000 0.448 14 S N -5.240 110.407 115.700 -0.088 0.000 2.661 14 S HA 0.506 4.975 4.470 -0.003 0.000 0.268 14 S C 1.117 175.586 174.600 -0.218 0.000 1.162 14 S CA 0.201 58.331 58.200 -0.117 0.000 0.817 14 S CB 0.501 63.642 63.200 -0.099 0.000 1.141 14 S HN 1.091 nan 8.310 nan 0.000 0.477 15 G N 1.569 110.157 108.800 -0.354 0.000 2.766 15 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.222 15 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.222 15 G C -0.699 173.606 174.900 -0.991 0.000 1.225 15 G CA 1.816 46.405 45.100 -0.852 0.000 0.784 15 G HN 0.744 nan 8.290 nan 0.000 0.631 16 P HA 0.233 nan 4.420 nan 0.000 0.262 16 P C 0.000 177.293 177.300 -0.012 0.000 1.304 16 P CA 0.226 63.150 63.100 -0.293 0.000 0.859 16 P CB 0.476 32.147 31.700 -0.047 0.000 1.310 17 E N 0.925 121.070 120.200 -0.091 0.000 2.212 17 E HA 0.413 4.762 4.350 -0.003 0.000 0.270 17 E C -2.511 174.069 176.600 -0.033 0.000 0.956 17 E CA -2.638 53.730 56.400 -0.054 0.000 0.825 17 E CB 0.951 30.619 29.700 -0.054 0.000 1.167 17 E HN 0.040 nan 8.360 nan 0.000 0.400 18 P HA 0.094 nan 4.420 nan 0.000 0.272 18 P C -2.581 174.734 177.300 0.025 0.000 1.240 18 P CA -1.258 61.880 63.100 0.064 0.000 0.791 18 P CB -0.363 31.415 31.700 0.130 0.000 0.978 19 P HA -0.037 nan 4.420 nan 0.000 0.264 19 P C 0.401 177.589 177.300 -0.186 0.000 1.183 19 P CA 0.528 63.539 63.100 -0.149 0.000 0.763 19 P CB 0.129 31.645 31.700 -0.308 0.000 0.807 20 A N 3.464 126.170 122.820 -0.189 0.000 2.067 20 A HA -0.181 4.138 4.320 -0.003 0.000 0.219 20 A C 1.802 179.262 177.584 -0.207 0.000 1.158 20 A CA 1.417 53.362 52.037 -0.153 0.000 0.661 20 A CB -0.869 18.050 19.000 -0.135 0.000 0.801 20 A HN 0.504 nan 8.150 nan 0.000 0.452 21 E N -0.450 119.501 120.200 -0.415 0.000 2.153 21 E HA -0.131 4.217 4.350 -0.003 0.000 0.194 21 E C 1.430 177.921 176.600 -0.181 0.000 0.988 21 E CA 1.278 57.391 56.400 -0.478 0.000 0.811 21 E CB -0.446 28.562 29.700 -1.152 0.000 0.746 21 E HN 0.791 nan 8.360 nan 0.000 0.466 22 F N 0.357 120.314 119.950 0.011 0.000 2.146 22 F HA -0.170 4.355 4.527 -0.003 0.000 0.298 22 F C 2.387 178.209 175.800 0.038 0.000 1.096 22 F CA 0.442 58.490 58.000 0.080 0.000 1.275 22 F CB -0.198 38.871 39.000 0.114 0.000 1.008 22 F HN 0.076 nan 8.300 nan 0.000 0.480 23 A N 0.454 123.387 122.820 0.189 0.000 1.933 23 A HA -0.209 4.109 4.320 -0.003 0.000 0.218 23 A C 2.097 179.723 177.584 0.070 0.000 1.175 23 A CA 1.650 53.752 52.037 0.107 0.000 0.628 23 A CB -0.546 18.491 19.000 0.061 0.000 0.814 23 A HN 0.325 nan 8.150 nan 0.000 0.444 24 K N -0.370 120.053 120.400 0.039 0.000 2.057 24 K HA 0.014 4.332 4.320 -0.003 0.000 0.206 24 K C 1.820 178.445 176.600 0.041 0.000 1.050 24 K CA 1.262 57.559 56.287 0.017 0.000 0.935 24 K CB -0.358 32.126 32.500 -0.026 0.000 0.715 24 K HN 0.451 nan 8.250 nan 0.000 0.439 25 L N 0.657 121.927 121.223 0.077 0.000 2.056 25 L HA -0.142 4.196 4.340 -0.003 0.000 0.207 25 L C 2.511 179.439 176.870 0.097 0.000 1.078 25 L CA 1.161 56.065 54.840 0.107 0.000 0.749 25 L CB -0.346 41.827 42.059 0.189 0.000 0.901 25 L HN 0.141 nan 8.230 nan 0.000 0.433 26 R N -0.117 120.446 120.500 0.104 0.000 2.096 26 R HA -0.144 4.195 4.340 -0.003 0.000 0.235 26 R C 2.316 178.644 176.300 0.046 0.000 1.127 26 R CA 1.384 57.528 56.100 0.073 0.000 0.968 26 R CB -0.363 29.981 30.300 0.073 0.000 0.861 26 R HN 0.368 nan 8.270 nan 0.000 0.440 27 A N 0.010 122.855 122.820 0.042 0.000 1.975 27 A HA -0.076 4.242 4.320 -0.003 0.000 0.215 27 A C 1.914 179.511 177.584 0.021 0.000 1.170 27 A CA 1.616 53.668 52.037 0.025 0.000 0.656 27 A CB 0.010 19.022 19.000 0.020 0.000 0.821 27 A HN 0.455 nan 8.150 nan 0.000 0.449 28 T N -5.725 108.846 114.554 0.028 0.000 3.009 28 T HA 0.238 4.587 4.350 -0.003 0.000 0.267 28 T C 0.075 174.794 174.700 0.032 0.000 0.942 28 T CA 0.412 62.525 62.100 0.023 0.000 0.883 28 T CB 0.069 68.948 68.868 0.017 0.000 1.192 28 T HN 0.220 nan 8.240 nan 0.000 0.524 29 N N 1.602 120.330 118.700 0.047 0.000 2.805 29 N HA 0.305 5.043 4.740 -0.003 0.000 0.216 29 N C -2.613 172.945 175.510 0.081 0.000 1.447 29 N CA -1.398 51.689 53.050 0.062 0.000 0.785 29 N CB 1.519 40.045 38.487 0.066 0.000 1.458 29 N HN -0.044 nan 8.380 nan 0.000 0.547 30 P HA -0.015 nan 4.420 nan 0.000 0.223 30 P C -0.204 177.141 177.300 0.075 0.000 1.151 30 P CA 0.700 63.839 63.100 0.064 0.000 0.787 30 P CB 0.655 32.373 31.700 0.030 0.000 0.788 31 V N 0.639 120.604 119.914 0.085 0.000 2.376 31 V HA 0.420 4.538 4.120 -0.003 0.000 0.287 31 V C 0.137 176.394 176.094 0.272 0.000 1.015 31 V CA -0.351 62.025 62.300 0.127 0.000 0.834 31 V CB 1.384 33.211 31.823 0.008 0.000 1.001 31 V HN 0.190 nan 8.190 nan 0.000 0.428 32 S N 3.872 119.774 115.700 0.337 0.000 2.607 32 S HA 0.676 5.144 4.470 -0.003 0.000 0.273 32 S C -1.212 173.440 174.600 0.086 0.000 1.148 32 S CA -0.994 57.366 58.200 0.268 0.000 0.833 32 S CB 2.166 65.455 63.200 0.149 0.000 1.130 32 S HN 0.542 nan 8.310 nan 0.000 0.470 33 Q N 0.567 120.249 119.800 -0.197 0.000 2.230 33 Q HA 0.662 5.000 4.340 -0.003 0.000 0.253 33 Q C -0.434 175.448 176.000 -0.197 0.000 0.919 33 Q CA -0.870 54.674 55.803 -0.431 0.000 0.908 33 Q CB 1.804 30.138 28.738 -0.674 0.000 1.245 33 Q HN 0.741 nan 8.270 nan 0.000 0.437 34 V N -1.084 118.702 119.914 -0.212 0.000 3.001 34 V HA 0.626 4.745 4.120 -0.003 0.000 0.314 34 V C -0.972 175.058 176.094 -0.106 0.000 1.099 34 V CA -1.115 61.123 62.300 -0.104 0.000 0.989 34 V CB 1.939 33.668 31.823 -0.156 0.000 1.040 34 V HN 0.667 nan 8.190 nan 0.000 0.434 35 K N 2.306 122.693 120.400 -0.023 0.000 2.213 35 K HA 0.672 4.990 4.320 -0.003 0.000 0.270 35 K C -0.863 175.751 176.600 0.023 0.000 1.002 35 K CA -0.706 55.565 56.287 -0.027 0.000 0.868 35 K CB 1.306 33.797 32.500 -0.015 0.000 1.093 35 K HN 0.810 nan 8.250 nan 0.000 0.454 36 L N 4.364 125.586 121.223 -0.002 0.000 2.469 36 L HA 0.273 4.611 4.340 -0.003 0.000 0.253 36 L C 1.520 178.403 176.870 0.022 0.000 1.143 36 L CA -0.725 54.154 54.840 0.065 0.000 0.804 36 L CB 0.177 42.271 42.059 0.057 0.000 1.214 36 L HN 0.782 nan 8.230 nan 0.000 0.476 37 F N 0.337 120.292 119.950 0.007 0.000 2.250 37 F HA -0.202 4.323 4.527 -0.003 0.000 0.301 37 F C 1.567 177.368 175.800 0.002 0.000 1.077 37 F CA 1.033 59.034 58.000 0.002 0.000 1.348 37 F CB -0.774 38.225 39.000 -0.001 0.000 1.040 37 F HN 0.602 nan 8.300 nan 0.000 0.509 38 D N -1.021 118.696 120.400 -1.138 0.000 2.328 38 D HA 0.238 4.876 4.640 -0.003 0.000 0.221 38 D C 1.902 177.981 176.300 -0.368 0.000 1.072 38 D CA 0.494 53.986 54.000 -0.848 0.000 0.850 38 D CB -0.076 40.124 40.800 -0.999 0.000 0.922 38 D HN 0.520 nan 8.370 nan 0.000 0.516 39 G N 0.231 108.882 108.800 -0.247 0.000 2.217 39 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.246 39 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.246 39 G C 0.500 175.320 174.900 -0.132 0.000 0.990 39 G CA 0.331 45.344 45.100 -0.144 0.000 0.627 39 G HN 0.821 nan 8.290 nan 0.000 0.522 40 S N 0.328 115.933 115.700 -0.158 0.000 2.600 40 S HA 0.720 5.188 4.470 -0.003 0.000 0.265 40 S C 0.453 174.979 174.600 -0.123 0.000 1.325 40 S CA -0.479 57.646 58.200 -0.125 0.000 1.002 40 S CB 1.517 64.649 63.200 -0.113 0.000 0.921 40 S HN 0.676 nan 8.310 nan 0.000 0.554 41 L N 1.133 122.273 121.223 -0.139 0.000 2.352 41 L HA 0.808 5.146 4.340 -0.003 0.000 0.269 41 L C 0.291 177.032 176.870 -0.215 0.000 1.034 41 L CA -0.782 53.939 54.840 -0.198 0.000 0.806 41 L CB 1.507 43.408 42.059 -0.263 0.000 1.244 41 L HN 0.978 nan 8.230 nan 0.000 0.447 42 A N 0.859 123.513 122.820 -0.277 0.000 2.587 42 A HA 0.625 4.943 4.320 -0.003 0.000 0.293 42 A C -2.206 175.170 177.584 -0.347 0.000 1.087 42 A CA -0.542 51.341 52.037 -0.257 0.000 0.692 42 A CB 0.866 19.759 19.000 -0.178 0.000 1.291 42 A HN 0.647 nan 8.150 nan 0.000 0.407 43 W N 0.654 121.880 121.300 -0.123 0.000 2.322 43 W HA 0.537 5.195 4.660 -0.003 0.000 0.307 43 W C -0.161 176.257 176.519 -0.169 0.000 1.220 43 W CA 0.016 57.294 57.345 -0.112 0.000 1.210 43 W CB 1.429 30.846 29.460 -0.072 0.000 1.223 43 W HN 0.523 nan 8.180 nan 0.000 0.511 44 L N 5.346 126.606 121.223 0.061 0.000 2.287 44 L HA 0.634 4.973 4.340 -0.003 0.000 0.287 44 L C -0.876 176.022 176.870 0.047 0.000 1.022 44 L CA -0.686 54.111 54.840 -0.072 0.000 0.814 44 L CB 1.066 43.011 42.059 -0.191 0.000 1.217 44 L HN 0.167 nan 8.230 nan 0.000 0.420 45 V N 4.574 124.488 119.914 0.001 0.000 2.417 45 V HA 0.456 4.574 4.120 -0.003 0.000 0.291 45 V C 0.803 176.880 176.094 -0.028 0.000 1.024 45 V CA 0.296 62.602 62.300 0.009 0.000 0.861 45 V CB 1.430 33.256 31.823 0.004 0.000 0.985 45 V HN 0.946 nan 8.190 nan 0.000 0.436 46 T N 0.531 115.081 114.554 -0.007 0.000 2.958 46 T HA 0.279 4.627 4.350 -0.003 0.000 0.256 46 T C 0.569 175.253 174.700 -0.026 0.000 0.983 46 T CA -0.248 61.833 62.100 -0.033 0.000 0.924 46 T CB 0.357 69.268 68.868 0.072 0.000 1.136 46 T HN 0.334 nan 8.240 nan 0.000 0.506 47 K N 1.756 122.153 120.400 -0.004 0.000 2.143 47 K HA 0.259 4.577 4.320 -0.003 0.000 0.272 47 K C 0.852 177.465 176.600 0.021 0.000 1.001 47 K CA -0.590 55.707 56.287 0.017 0.000 0.915 47 K CB 1.009 33.516 32.500 0.011 0.000 1.047 47 K HN 0.146 nan 8.250 nan 0.000 0.458 48 H N 4.376 123.417 119.070 -0.049 0.000 2.319 48 H HA -0.186 4.369 4.556 -0.003 0.000 0.297 48 H C 1.503 176.771 175.328 -0.100 0.000 1.097 48 H CA 2.530 58.536 56.048 -0.070 0.000 1.285 48 H CB 0.517 30.237 29.762 -0.069 0.000 1.368 48 H HN 0.612 nan 8.280 nan 0.000 0.495 49 K N -0.074 120.387 120.400 0.102 0.000 2.103 49 K HA -0.134 4.184 4.320 -0.003 0.000 0.207 49 K C 1.538 178.141 176.600 0.005 0.000 1.048 49 K CA 1.868 58.183 56.287 0.046 0.000 0.930 49 K CB -0.033 32.482 32.500 0.025 0.000 0.716 49 K HN 0.176 nan 8.250 nan 0.000 0.444 50 D N 1.054 121.450 120.400 -0.007 0.000 2.194 50 D HA -0.054 4.584 4.640 -0.003 0.000 0.204 50 D C 2.158 178.480 176.300 0.038 0.000 0.964 50 D CA 0.760 54.773 54.000 0.021 0.000 0.846 50 D CB -0.058 40.730 40.800 -0.020 0.000 0.962 50 D HN 0.068 nan 8.370 nan 0.000 0.490 51 V N 0.820 120.696 119.914 -0.063 0.000 2.343 51 V HA -0.258 3.860 4.120 -0.003 0.000 0.247 51 V C 2.644 178.661 176.094 -0.128 0.000 1.051 51 V CA 1.253 63.489 62.300 -0.106 0.000 1.036 51 V CB -0.499 31.215 31.823 -0.182 0.000 0.654 51 V HN 0.282 nan 8.190 nan 0.000 0.451 52 C N -0.543 118.603 119.300 -0.257 0.000 2.425 52 C HA -0.153 4.305 4.460 -0.003 0.000 0.277 52 C C 2.544 177.560 174.990 0.044 0.000 1.280 52 C CA 1.033 59.880 59.018 -0.285 0.000 1.744 52 C CB -1.253 26.146 27.740 -0.568 0.000 1.989 52 C HN 0.672 nan 8.230 nan 0.000 0.491 53 F N 1.714 121.635 119.950 -0.048 0.000 2.102 53 F HA -0.163 4.363 4.527 -0.002 0.000 0.298 53 F C 2.248 178.054 175.800 0.010 0.000 1.105 53 F CA 1.907 59.906 58.000 -0.001 0.000 1.239 53 F CB -0.446 38.538 39.000 -0.028 0.000 0.991 53 F HN 0.021 nan 8.300 nan 0.000 0.474 54 V N 0.735 120.667 119.914 0.030 0.000 2.343 54 V HA -0.318 3.800 4.120 -0.003 0.000 0.247 54 V C 2.743 178.779 176.094 -0.096 0.000 1.051 54 V CA 1.800 64.061 62.300 -0.065 0.000 1.036 54 V CB -1.570 30.269 31.823 0.026 0.000 0.654 54 V HN 0.520 nan 8.190 nan 0.000 0.451 55 A N 0.358 123.173 122.820 -0.009 0.000 2.019 55 A HA -0.179 4.140 4.320 -0.003 0.000 0.219 55 A C 2.311 179.923 177.584 0.046 0.000 1.164 55 A CA 2.336 54.411 52.037 0.064 0.000 0.644 55 A CB -0.556 18.569 19.000 0.209 0.000 0.805 55 A HN 0.658 nan 8.150 nan 0.000 0.449 56 T N -4.347 110.197 114.554 -0.015 0.000 2.985 56 T HA 0.245 4.593 4.350 -0.003 0.000 0.254 56 T C 0.852 175.458 174.700 -0.157 0.000 1.021 56 T CA 0.566 62.643 62.100 -0.038 0.000 0.957 56 T CB -0.303 68.589 68.868 0.040 0.000 1.047 56 T HN 0.236 nan 8.240 nan 0.000 0.511 57 S N 1.616 117.109 115.700 -0.346 0.000 2.516 57 S HA 0.102 4.570 4.470 -0.003 0.000 0.282 57 S C 1.091 175.580 174.600 -0.184 0.000 1.286 57 S CA -0.410 57.547 58.200 -0.405 0.000 1.066 57 S CB 0.408 63.156 63.200 -0.753 0.000 0.884 57 S HN 0.245 nan 8.310 nan 0.000 0.491 58 E N 3.914 124.047 120.200 -0.111 0.000 2.511 58 E HA 0.021 4.370 4.350 -0.003 0.000 0.196 58 E C 1.102 177.683 176.600 -0.032 0.000 1.066 58 E CA 0.460 56.832 56.400 -0.048 0.000 0.871 58 E CB 0.081 29.768 29.700 -0.022 0.000 0.863 58 E HN 0.684 nan 8.360 nan 0.000 0.520 59 K N 0.063 120.438 120.400 -0.043 0.000 2.504 59 K HA 0.078 4.396 4.320 -0.003 0.000 0.195 59 K C 0.611 177.204 176.600 -0.012 0.000 1.036 59 K CA 0.355 56.634 56.287 -0.014 0.000 0.984 59 K CB 0.310 32.813 32.500 0.005 0.000 0.788 59 K HN 0.018 nan 8.250 nan 0.000 0.488 60 L N -0.210 120.994 121.223 -0.032 0.000 2.342 60 L HA 0.345 4.684 4.340 -0.003 0.000 0.271 60 L C -0.256 176.620 176.870 0.010 0.000 1.008 60 L CA -0.848 53.984 54.840 -0.013 0.000 0.818 60 L CB 1.980 44.011 42.059 -0.047 0.000 1.296 60 L HN -0.193 nan 8.230 nan 0.000 0.427 61 S N 0.265 115.992 115.700 0.044 0.000 2.526 61 S HA 0.392 4.860 4.470 -0.003 0.000 0.293 61 S C 0.179 174.843 174.600 0.107 0.000 1.092 61 S CA -0.677 57.561 58.200 0.064 0.000 0.980 61 S CB 1.774 65.017 63.200 0.072 0.000 1.048 61 S HN 0.667 nan 8.310 nan 0.000 0.483 62 K N 1.962 122.394 120.400 0.053 0.000 2.404 62 K HA 0.195 4.514 4.320 -0.003 0.000 0.194 62 K C -0.140 176.411 176.600 -0.082 0.000 1.023 62 K CA 0.130 56.441 56.287 0.041 0.000 1.094 62 K CB 0.360 32.765 32.500 -0.158 0.000 0.841 62 K HN 0.447 nan 8.250 nan 0.000 0.523 63 V N 2.369 122.253 119.914 -0.050 0.000 2.485 63 V HA 0.002 4.120 4.120 -0.003 0.000 0.287 63 V C 1.237 177.171 176.094 -0.268 0.000 1.022 63 V CA 0.444 62.670 62.300 -0.122 0.000 1.067 63 V CB 0.693 32.498 31.823 -0.030 0.000 0.967 63 V HN 0.245 nan 8.190 nan 0.000 0.479 64 R N 2.194 122.434 120.500 -0.434 0.000 2.299 64 R HA -0.023 4.315 4.340 -0.003 0.000 0.197 64 R C 1.762 177.933 176.300 -0.215 0.000 0.971 64 R CA 0.897 56.629 56.100 -0.614 0.000 1.030 64 R CB -0.055 29.868 30.300 -0.628 0.000 0.932 64 R HN 0.926 nan 8.270 nan 0.000 0.477 65 T N -2.095 112.391 114.554 -0.113 0.000 3.129 65 T HA 0.138 4.486 4.350 -0.003 0.000 0.251 65 T C 0.781 175.486 174.700 0.009 0.000 1.117 65 T CA -0.178 61.902 62.100 -0.034 0.000 1.034 65 T CB 0.115 68.969 68.868 -0.024 0.000 0.968 65 T HN -0.008 nan 8.240 nan 0.000 0.526 66 R N 2.299 122.814 120.500 0.026 0.000 2.347 66 R HA 0.278 4.616 4.340 -0.003 0.000 0.304 66 R C 0.292 176.656 176.300 0.107 0.000 1.072 66 R CA -0.338 55.804 56.100 0.071 0.000 0.980 66 R CB 0.623 30.978 30.300 0.093 0.000 0.986 66 R HN 0.469 nan 8.270 nan 0.000 0.448 67 Q N 0.978 120.826 119.800 0.080 0.000 2.392 67 Q HA 0.126 4.464 4.340 -0.003 0.000 0.262 67 Q C 0.744 176.800 176.000 0.093 0.000 1.003 67 Q CA 1.208 57.059 55.803 0.081 0.000 0.888 67 Q CB 0.677 29.446 28.738 0.052 0.000 1.260 67 Q HN 0.849 nan 8.270 nan 0.000 0.435 68 G N 2.983 111.837 108.800 0.090 0.000 2.195 68 G HA2 -0.314 3.645 3.960 -0.003 0.000 0.246 68 G HA3 -0.314 3.645 3.960 -0.003 0.000 0.246 68 G C -0.207 174.744 174.900 0.085 0.000 0.984 68 G CA -0.053 45.090 45.100 0.071 0.000 0.633 68 G HN 0.660 nan 8.290 nan 0.000 0.525 69 F N 4.135 124.101 119.950 0.026 0.000 2.578 69 F HA 0.460 4.986 4.527 -0.002 0.000 0.376 69 F C -1.243 174.581 175.800 0.039 0.000 1.085 69 F CA -1.236 56.781 58.000 0.029 0.000 1.260 69 F CB 0.833 39.848 39.000 0.025 0.000 1.095 69 F HN -0.007 nan 8.300 nan 0.000 0.573 70 P HA 0.042 nan 4.420 nan 0.000 0.247 70 P C -1.013 176.233 177.300 -0.090 0.000 1.756 70 P CA -0.086 62.850 63.100 -0.273 0.000 1.117 70 P CB 0.195 31.698 31.700 -0.328 0.000 1.869 71 E N 2.111 122.427 120.200 0.193 0.000 2.360 71 E HA 0.113 4.461 4.350 -0.003 0.000 0.269 71 E C 1.084 177.866 176.600 0.303 0.000 1.022 71 E CA -0.224 56.351 56.400 0.291 0.000 0.887 71 E CB 1.406 31.310 29.700 0.340 0.000 0.990 71 E HN 0.448 nan 8.360 nan 0.000 0.426 72 L N 0.910 122.244 121.223 0.186 0.000 2.616 72 L HA 0.056 4.394 4.340 -0.003 0.000 0.229 72 L C 0.731 177.541 176.870 -0.101 0.000 1.110 72 L CA 0.137 55.063 54.840 0.145 0.000 0.884 72 L CB 0.121 42.221 42.059 0.068 0.000 1.115 72 L HN 0.400 nan 8.230 nan 0.000 0.481 73 S N -2.468 112.998 115.700 -0.389 0.000 2.638 73 S HA 0.600 5.068 4.470 -0.003 0.000 0.274 73 S C 0.534 174.479 174.600 -1.091 0.000 1.157 73 S CA -0.205 57.417 58.200 -0.964 0.000 0.826 73 S CB 1.891 64.828 63.200 -0.438 0.000 1.139 73 S HN -0.062 nan 8.310 nan 0.000 0.474 74 A N 1.729 123.917 122.820 -1.055 0.000 1.940 74 A HA -0.045 4.274 4.320 -0.003 0.000 0.219 74 A C 2.318 179.820 177.584 -0.138 0.000 1.176 74 A CA 2.407 54.237 52.037 -0.344 0.000 0.631 74 A CB -1.651 17.268 19.000 -0.135 0.000 0.814 74 A HN 1.598 nan 8.150 nan 0.000 0.446 75 S N -0.521 115.082 115.700 -0.162 0.000 2.399 75 S HA 0.011 4.480 4.470 -0.003 0.000 0.231 75 S C 1.967 176.545 174.600 -0.037 0.000 1.022 75 S CA 1.299 59.456 58.200 -0.072 0.000 0.983 75 S CB -1.024 62.136 63.200 -0.067 0.000 0.803 75 S HN 0.672 nan 8.310 nan 0.000 0.480 76 G N 1.486 110.259 108.800 -0.045 0.000 2.403 76 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.216 76 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.216 76 G C 1.465 176.402 174.900 0.061 0.000 1.154 76 G CA 0.710 45.822 45.100 0.019 0.000 0.784 76 G HN 0.553 nan 8.290 nan 0.000 0.538 77 K N -0.305 120.149 120.400 0.089 0.000 2.097 77 K HA -0.119 4.200 4.320 -0.003 0.000 0.206 77 K C 2.529 179.173 176.600 0.072 0.000 1.049 77 K CA 1.528 57.892 56.287 0.128 0.000 0.933 77 K CB -0.044 32.583 32.500 0.212 0.000 0.717 77 K HN 0.317 nan 8.250 nan 0.000 0.442 78 Q N 0.186 120.015 119.800 0.049 0.000 2.123 78 Q HA -0.001 4.338 4.340 -0.003 0.000 0.199 78 Q C 1.623 177.634 176.000 0.018 0.000 0.966 78 Q CA 1.689 57.511 55.803 0.031 0.000 0.845 78 Q CB -0.206 28.546 28.738 0.023 0.000 0.907 78 Q HN 0.318 nan 8.270 nan 0.000 0.439 79 A N 0.228 123.057 122.820 0.015 0.000 2.070 79 A HA 0.051 4.369 4.320 -0.003 0.000 0.220 79 A C 2.187 179.766 177.584 -0.007 0.000 1.159 79 A CA 1.396 53.437 52.037 0.007 0.000 0.656 79 A CB -0.908 18.098 19.000 0.011 0.000 0.800 79 A HN 0.506 nan 8.150 nan 0.000 0.453 80 A N -0.509 122.304 122.820 -0.012 0.000 2.172 80 A HA -0.050 4.268 4.320 -0.003 0.000 0.216 80 A C 1.863 179.426 177.584 -0.035 0.000 1.154 80 A CA 1.321 53.331 52.037 -0.046 0.000 0.701 80 A CB -0.195 18.778 19.000 -0.045 0.000 0.789 80 A HN 0.306 nan 8.150 nan 0.000 0.465 81 K N 0.225 120.618 120.400 -0.012 0.000 2.366 81 K HA 0.206 4.525 4.320 -0.003 0.000 0.198 81 K C 1.012 177.606 176.600 -0.009 0.000 1.044 81 K CA 0.754 57.037 56.287 -0.007 0.000 0.973 81 K CB -0.747 31.755 32.500 0.004 0.000 0.767 81 K HN 0.455 nan 8.250 nan 0.000 0.475 82 A N 1.885 124.698 122.820 -0.011 0.000 2.366 82 A HA 0.110 4.428 4.320 -0.003 0.000 0.249 82 A C 0.133 177.712 177.584 -0.008 0.000 1.084 82 A CA -0.373 51.659 52.037 -0.008 0.000 0.794 82 A CB 0.166 19.163 19.000 -0.005 0.000 1.034 82 A HN 0.165 nan 8.150 nan 0.000 0.491 83 K N 1.903 122.303 120.400 -0.000 0.000 2.453 83 K HA 0.137 4.455 4.320 -0.003 0.000 0.280 83 K C -2.087 174.519 176.600 0.009 0.000 1.045 83 K CA -0.901 55.391 56.287 0.007 0.000 1.059 83 K CB 0.183 32.692 32.500 0.015 0.000 0.901 83 K HN 0.515 nan 8.250 nan 0.000 0.475 84 P HA 0.069 nan 4.420 nan 0.000 0.278 84 P C -0.549 176.773 177.300 0.036 0.000 1.238 84 P CA -0.445 62.658 63.100 0.006 0.000 0.794 84 P CB 1.251 32.950 31.700 -0.002 0.000 0.955 85 T N -1.434 113.131 114.554 0.018 0.000 2.880 85 T HA 0.331 4.679 4.350 -0.003 0.000 0.279 85 T C 1.259 175.992 174.700 0.055 0.000 0.990 85 T CA -0.571 61.547 62.100 0.029 0.000 0.938 85 T CB 0.079 68.912 68.868 -0.058 0.000 1.206 85 T HN 0.341 nan 8.240 nan 0.000 0.573 86 F N -0.427 119.591 119.950 0.113 0.000 2.365 86 F HA 0.104 4.629 4.527 -0.003 0.000 0.300 86 F C 2.242 178.223 175.800 0.301 0.000 1.090 86 F CA 0.427 58.543 58.000 0.192 0.000 1.408 86 F CB -1.374 37.693 39.000 0.113 0.000 1.060 86 F HN 0.301 nan 8.300 nan 0.000 0.534 87 V N 1.430 121.265 119.914 -0.131 0.000 2.453 87 V HA -0.253 3.865 4.120 -0.003 0.000 0.252 87 V C 0.980 177.116 176.094 0.070 0.000 1.068 87 V CA 2.584 64.892 62.300 0.013 0.000 1.070 87 V CB -0.561 31.153 31.823 -0.182 0.000 0.664 87 V HN 0.432 nan 8.190 nan 0.000 0.461 88 D N -0.460 119.965 120.400 0.041 0.000 2.501 88 D HA 0.290 4.929 4.640 -0.003 0.000 0.226 88 D C 0.272 176.597 176.300 0.042 0.000 1.198 88 D CA 0.093 54.076 54.000 -0.029 0.000 0.830 88 D CB 0.383 41.118 40.800 -0.108 0.000 1.014 88 D HN 0.437 nan 8.370 nan 0.000 0.496 89 M N 0.388 120.107 119.600 0.198 0.000 2.478 89 M HA 0.254 4.733 4.480 -0.003 0.000 0.327 89 M C -0.154 176.287 176.300 0.235 0.000 1.187 89 M CA -0.648 54.780 55.300 0.213 0.000 1.022 89 M CB 1.758 34.533 32.600 0.292 0.000 1.629 89 M HN -0.300 nan 8.290 nan 0.000 0.461 90 D N 1.437 121.938 120.400 0.167 0.000 2.385 90 D HA 0.483 5.121 4.640 -0.003 0.000 0.254 90 D C -2.424 173.969 176.300 0.156 0.000 1.053 90 D CA -1.405 52.683 54.000 0.147 0.000 0.992 90 D CB 0.546 41.401 40.800 0.090 0.000 1.145 90 D HN 0.170 nan 8.370 nan 0.000 0.523 91 P HA 0.118 nan 4.420 nan 0.000 0.269 91 P C -1.738 175.606 177.300 0.073 0.000 1.215 91 P CA -0.748 62.415 63.100 0.106 0.000 0.780 91 P CB 0.180 31.923 31.700 0.071 0.000 0.898 92 P HA 0.038 nan 4.420 nan 0.000 0.251 92 P C 0.703 178.056 177.300 0.089 0.000 1.223 92 P CA 0.718 63.852 63.100 0.058 0.000 0.796 92 P CB 0.372 32.083 31.700 0.019 0.000 1.068 93 E N -0.532 119.731 120.200 0.105 0.000 2.118 93 E HA -0.216 4.132 4.350 -0.003 0.000 0.195 93 E C 2.139 178.855 176.600 0.193 0.000 0.992 93 E CA 0.995 57.481 56.400 0.144 0.000 0.804 93 E CB -0.948 28.829 29.700 0.129 0.000 0.741 93 E HN 0.492 nan 8.360 nan 0.000 0.458 94 H N -0.076 119.048 119.070 0.089 0.000 2.251 94 H HA -0.158 4.396 4.556 -0.003 0.000 0.294 94 H C 1.678 176.991 175.328 -0.025 0.000 1.078 94 H CA 1.749 57.835 56.048 0.065 0.000 1.246 94 H CB 0.059 29.811 29.762 -0.016 0.000 1.358 94 H HN 0.120 nan 8.280 nan 0.000 0.488 95 M N 0.115 119.554 119.600 -0.267 0.000 2.319 95 M HA -0.098 4.380 4.480 -0.003 0.000 0.265 95 M C 2.223 178.403 176.300 -0.200 0.000 1.068 95 M CA 1.177 56.254 55.300 -0.371 0.000 1.118 95 M CB -1.313 31.163 32.600 -0.207 0.000 1.395 95 M HN 0.452 nan 8.290 nan 0.000 0.435 96 H N 0.348 119.337 119.070 -0.135 0.000 2.352 96 H HA -0.186 4.369 4.556 -0.003 0.000 0.299 96 H C 2.137 177.401 175.328 -0.106 0.000 1.097 96 H CA 2.534 58.529 56.048 -0.089 0.000 1.311 96 H CB 0.082 29.824 29.762 -0.034 0.000 1.377 96 H HN 0.513 nan 8.280 nan 0.000 0.504 97 Q N -0.264 119.429 119.800 -0.178 0.000 2.165 97 Q HA -0.070 4.268 4.340 -0.003 0.000 0.197 97 Q C 2.573 178.340 176.000 -0.389 0.000 0.952 97 Q CA 0.587 56.270 55.803 -0.199 0.000 0.848 97 Q CB 0.020 28.803 28.738 0.075 0.000 0.931 97 Q HN 0.436 nan 8.270 nan 0.000 0.470 98 R N 0.393 120.475 120.500 -0.696 0.000 2.105 98 R HA -0.134 4.205 4.340 -0.003 0.000 0.239 98 R C 2.275 178.200 176.300 -0.626 0.000 1.135 98 R CA 1.866 57.250 56.100 -1.193 0.000 0.967 98 R CB -0.268 29.236 30.300 -1.327 0.000 0.861 98 R HN 0.339 nan 8.270 nan 0.000 0.442 99 S N 0.004 115.448 115.700 -0.427 0.000 2.469 99 S HA -0.142 4.326 4.470 -0.003 0.000 0.238 99 S C 1.923 176.401 174.600 -0.203 0.000 0.998 99 S CA 1.152 59.194 58.200 -0.264 0.000 0.957 99 S CB -0.229 62.849 63.200 -0.203 0.000 0.764 99 S HN 0.366 nan 8.310 nan 0.000 0.514 100 M N 1.304 120.768 119.600 -0.227 0.000 2.279 100 M HA -0.013 4.465 4.480 -0.003 0.000 0.264 100 M C 1.813 178.073 176.300 -0.067 0.000 1.062 100 M CA 1.416 56.632 55.300 -0.140 0.000 1.099 100 M CB -0.321 32.200 32.600 -0.131 0.000 1.394 100 M HN 0.506 nan 8.290 nan 0.000 0.426 101 V N -5.321 114.554 119.914 -0.065 0.000 3.502 101 V HA 0.186 4.305 4.120 -0.003 0.000 0.288 101 V C 1.345 177.537 176.094 0.164 0.000 1.461 101 V CA -0.011 62.334 62.300 0.075 0.000 1.029 101 V CB -0.234 31.695 31.823 0.176 0.000 0.843 101 V HN 0.257 nan 8.190 nan 0.000 0.438 102 E N 1.556 121.779 120.200 0.039 0.000 2.204 102 E HA -0.095 4.253 4.350 -0.003 0.000 0.195 102 E C -0.463 176.230 176.600 0.154 0.000 0.990 102 E CA 1.610 58.087 56.400 0.128 0.000 0.821 102 E CB -0.752 28.927 29.700 -0.035 0.000 0.750 102 E HN 0.548 nan 8.360 nan 0.000 0.477 103 P HA -0.164 nan 4.420 nan 0.000 0.217 103 P C 0.971 178.245 177.300 -0.042 0.000 1.151 103 P CA 1.545 64.646 63.100 0.002 0.000 0.849 103 P CB -0.002 31.682 31.700 -0.027 0.000 0.787 104 T N -2.074 112.399 114.554 -0.135 0.000 3.007 104 T HA -0.035 4.313 4.350 -0.003 0.000 0.270 104 T C 0.852 175.288 174.700 -0.441 0.000 1.107 104 T CA 1.023 62.897 62.100 -0.377 0.000 1.118 104 T CB -0.657 67.834 68.868 -0.630 0.000 0.889 104 T HN 0.127 nan 8.240 nan 0.000 0.506 105 F N 1.380 121.347 119.950 0.028 0.000 2.678 105 F HA 0.209 4.734 4.527 -0.003 0.000 0.305 105 F C 1.525 177.383 175.800 0.096 0.000 1.090 105 F CA -0.710 57.325 58.000 0.058 0.000 1.272 105 F CB -0.183 38.847 39.000 0.050 0.000 1.060 105 F HN 0.012 nan 8.300 nan 0.000 0.576 106 T N -2.216 112.434 114.554 0.160 0.000 2.802 106 T HA 0.094 4.443 4.350 -0.003 0.000 0.305 106 T C -1.660 173.034 174.700 -0.009 0.000 1.053 106 T CA -1.414 60.740 62.100 0.089 0.000 1.058 106 T CB 1.126 70.001 68.868 0.012 0.000 0.988 106 T HN -0.179 nan 8.240 nan 0.000 0.539 107 P HA -0.107 nan 4.420 nan 0.000 0.216 107 P C 1.506 178.729 177.300 -0.129 0.000 1.153 107 P CA 1.149 64.061 63.100 -0.314 0.000 0.858 107 P CB 0.081 31.520 31.700 -0.435 0.000 0.789 108 E N -0.287 119.857 120.200 -0.093 0.000 2.072 108 E HA -0.129 4.220 4.350 -0.003 0.000 0.191 108 E C 1.969 178.546 176.600 -0.038 0.000 0.985 108 E CA 1.356 57.722 56.400 -0.057 0.000 0.801 108 E CB -1.037 28.634 29.700 -0.049 0.000 0.750 108 E HN 0.045 nan 8.360 nan 0.000 0.452 109 A N 0.005 122.805 122.820 -0.035 0.000 1.933 109 A HA -0.134 4.185 4.320 -0.003 0.000 0.218 109 A C 2.437 180.009 177.584 -0.020 0.000 1.175 109 A CA 1.602 53.618 52.037 -0.036 0.000 0.628 109 A CB -0.667 18.300 19.000 -0.053 0.000 0.814 109 A HN 0.212 nan 8.150 nan 0.000 0.444 110 V N 0.096 120.010 119.914 0.001 0.000 2.427 110 V HA -0.226 3.892 4.120 -0.003 0.000 0.248 110 V C 2.395 178.504 176.094 0.025 0.000 1.051 110 V CA 2.113 64.432 62.300 0.032 0.000 1.048 110 V CB -0.605 31.267 31.823 0.081 0.000 0.666 110 V HN 0.516 nan 8.190 nan 0.000 0.456 111 K N 0.338 120.740 120.400 0.003 0.000 2.103 111 K HA -0.166 4.152 4.320 -0.003 0.000 0.207 111 K C 1.877 178.483 176.600 0.010 0.000 1.048 111 K CA 1.529 57.818 56.287 0.003 0.000 0.930 111 K CB -0.275 32.217 32.500 -0.014 0.000 0.716 111 K HN 0.435 nan 8.250 nan 0.000 0.444 112 N N 0.883 119.585 118.700 0.003 0.000 2.457 112 N HA -0.052 4.686 4.740 -0.003 0.000 0.180 112 N C 1.531 177.057 175.510 0.027 0.000 1.050 112 N CA 0.657 53.711 53.050 0.007 0.000 0.906 112 N CB 0.067 38.549 38.487 -0.009 0.000 0.968 112 N HN 0.172 nan 8.380 nan 0.000 0.445 113 L N 0.466 121.714 121.223 0.042 0.000 2.554 113 L HA -0.020 4.318 4.340 -0.003 0.000 0.226 113 L C 2.260 179.204 176.870 0.123 0.000 1.137 113 L CA 0.237 55.137 54.840 0.100 0.000 0.863 113 L CB -0.038 42.085 42.059 0.107 0.000 0.985 113 L HN 0.027 nan 8.230 nan 0.000 0.451 114 Q N 1.277 121.120 119.800 0.072 0.000 2.061 114 Q HA -0.172 4.166 4.340 -0.003 0.000 0.204 114 Q C -0.642 175.388 176.000 0.049 0.000 0.984 114 Q CA 2.116 57.951 55.803 0.053 0.000 0.846 114 Q CB -1.122 27.638 28.738 0.037 0.000 0.902 114 Q HN 0.228 nan 8.270 nan 0.000 0.421 115 P HA -0.146 nan 4.420 nan 0.000 0.216 115 P C 0.730 178.075 177.300 0.075 0.000 1.150 115 P CA 1.202 64.335 63.100 0.054 0.000 0.837 115 P CB -0.312 31.420 31.700 0.054 0.000 0.786 116 Y N 0.258 120.564 120.300 0.009 0.000 2.200 116 Y HA -0.161 4.387 4.550 -0.003 0.000 0.290 116 Y C 2.024 177.940 175.900 0.027 0.000 1.137 116 Y CA 1.371 59.480 58.100 0.016 0.000 1.163 116 Y CB -0.759 37.709 38.460 0.012 0.000 0.988 116 Y HN -0.205 nan 8.280 nan 0.000 0.518 117 I N 0.392 120.821 120.570 -0.236 0.000 2.179 117 I HA -0.321 3.847 4.170 -0.003 0.000 0.242 117 I C 2.478 178.471 176.117 -0.206 0.000 1.088 117 I CA 1.757 62.888 61.300 -0.282 0.000 1.357 117 I CB -0.518 37.437 38.000 -0.074 0.000 1.051 117 I HN 0.293 nan 8.210 nan 0.000 0.409 118 Q N 1.319 121.057 119.800 -0.104 0.000 2.050 118 Q HA -0.243 4.096 4.340 -0.003 0.000 0.202 118 Q C 2.278 178.231 176.000 -0.079 0.000 0.980 118 Q CA 1.768 57.532 55.803 -0.066 0.000 0.840 118 Q CB -0.278 28.444 28.738 -0.027 0.000 0.898 118 Q HN 0.281 nan 8.270 nan 0.000 0.424 119 R N -1.040 119.408 120.500 -0.086 0.000 2.091 119 R HA -0.130 4.209 4.340 -0.003 0.000 0.238 119 R C 1.928 178.181 176.300 -0.078 0.000 1.136 119 R CA 1.922 57.987 56.100 -0.058 0.000 0.959 119 R CB -0.411 29.882 30.300 -0.011 0.000 0.856 119 R HN 0.322 nan 8.270 nan 0.000 0.437 120 T N 0.300 114.738 114.554 -0.195 0.000 2.746 120 T HA -0.098 4.250 4.350 -0.003 0.000 0.267 120 T C 1.818 176.474 174.700 -0.073 0.000 1.039 120 T CA 1.451 63.462 62.100 -0.148 0.000 1.142 120 T CB -0.133 68.537 68.868 -0.331 0.000 0.866 120 T HN 0.043 nan 8.240 nan 0.000 0.444 121 V N 1.991 121.853 119.914 -0.086 0.000 2.295 121 V HA -0.166 3.952 4.120 -0.003 0.000 0.246 121 V C 2.385 178.508 176.094 0.049 0.000 1.049 121 V CA 1.741 64.049 62.300 0.012 0.000 1.024 121 V CB -0.585 31.244 31.823 0.010 0.000 0.648 121 V HN 0.405 nan 8.190 nan 0.000 0.447 122 D N 0.122 120.513 120.400 -0.014 0.000 2.123 122 D HA -0.176 4.462 4.640 -0.003 0.000 0.196 122 D C 1.911 178.200 176.300 -0.017 0.000 0.992 122 D CA 1.558 55.534 54.000 -0.039 0.000 0.833 122 D CB -0.350 40.423 40.800 -0.045 0.000 0.954 122 D HN 0.423 nan 8.370 nan 0.000 0.455 123 D N -0.056 120.354 120.400 0.016 0.000 2.117 123 D HA -0.050 4.589 4.640 -0.003 0.000 0.198 123 D C 2.343 178.686 176.300 0.071 0.000 0.982 123 D CA 0.301 54.330 54.000 0.049 0.000 0.828 123 D CB -0.284 40.568 40.800 0.086 0.000 0.967 123 D HN 0.214 nan 8.370 nan 0.000 0.464 124 L N 0.162 121.436 121.223 0.085 0.000 2.093 124 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 124 L C 2.438 179.378 176.870 0.118 0.000 1.085 124 L CA 0.519 55.425 54.840 0.111 0.000 0.755 124 L CB -0.207 41.902 42.059 0.084 0.000 0.904 124 L HN 0.034 nan 8.230 nan 0.000 0.435 125 L N -0.517 120.745 121.223 0.065 0.000 2.093 125 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 125 L C 2.596 179.421 176.870 -0.075 0.000 1.085 125 L CA 0.950 55.734 54.840 -0.092 0.000 0.755 125 L CB -0.353 41.533 42.059 -0.290 0.000 0.904 125 L HN 0.245 nan 8.230 nan 0.000 0.435 126 E N 0.198 120.365 120.200 -0.055 0.000 2.106 126 E HA -0.240 4.108 4.350 -0.003 0.000 0.192 126 E C 2.123 178.743 176.600 0.034 0.000 0.984 126 E CA 1.253 57.636 56.400 -0.029 0.000 0.806 126 E CB -0.060 29.627 29.700 -0.022 0.000 0.750 126 E HN 0.321 nan 8.360 nan 0.000 0.458 127 Q N -0.316 119.516 119.800 0.053 0.000 2.045 127 Q HA -0.241 4.098 4.340 -0.003 0.000 0.206 127 Q C 2.287 178.332 176.000 0.074 0.000 0.991 127 Q CA 2.261 58.108 55.803 0.074 0.000 0.851 127 Q CB -0.242 28.549 28.738 0.088 0.000 0.911 127 Q HN 0.437 nan 8.270 nan 0.000 0.418 128 M N 0.199 119.834 119.600 0.057 0.000 2.117 128 M HA -0.212 4.266 4.480 -0.003 0.000 0.262 128 M C 2.154 178.489 176.300 0.058 0.000 1.065 128 M CA 1.563 56.874 55.300 0.019 0.000 1.114 128 M CB -0.072 32.472 32.600 -0.093 0.000 1.361 128 M HN 0.008 nan 8.290 nan 0.000 0.408 129 K N -0.385 120.092 120.400 0.129 0.000 2.057 129 K HA -0.214 4.104 4.320 -0.003 0.000 0.207 129 K C 1.902 178.623 176.600 0.202 0.000 1.049 129 K CA 1.463 57.893 56.287 0.237 0.000 0.931 129 K CB 0.012 32.652 32.500 0.233 0.000 0.714 129 K HN 0.338 nan 8.250 nan 0.000 0.440 130 Q N 0.941 120.818 119.800 0.129 0.000 2.119 130 Q HA -0.136 4.203 4.340 -0.003 0.000 0.201 130 Q C 1.830 177.892 176.000 0.102 0.000 0.972 130 Q CA 1.278 57.142 55.803 0.102 0.000 0.847 130 Q CB -0.183 28.601 28.738 0.077 0.000 0.903 130 Q HN 0.318 nan 8.270 nan 0.000 0.433 131 K N -0.278 120.189 120.400 0.112 0.000 2.032 131 K HA -0.094 4.225 4.320 -0.003 0.000 0.209 131 K C 0.674 177.341 176.600 0.111 0.000 1.048 131 K CA 1.147 57.495 56.287 0.101 0.000 0.927 131 K CB -0.241 32.321 32.500 0.105 0.000 0.712 131 K HN 0.287 nan 8.250 nan 0.000 0.441 132 G N -0.765 108.157 108.800 0.204 0.000 2.796 132 G HA2 -0.297 3.662 3.960 -0.003 0.000 0.226 132 G HA3 -0.297 3.662 3.960 -0.003 0.000 0.226 132 G C 0.155 175.041 174.900 -0.024 0.000 1.381 132 G CA -0.285 44.918 45.100 0.172 0.000 0.867 132 G HN 0.713 nan 8.290 nan 0.000 0.552 133 C N -2.568 116.557 119.300 -0.292 0.000 3.395 133 C HA 0.838 5.296 4.460 -0.003 0.000 0.264 133 C C 2.144 176.979 174.990 -0.258 0.000 2.141 133 C CA 0.345 59.137 59.018 -0.377 0.000 1.689 133 C CB -0.236 27.032 27.740 -0.786 0.000 3.416 133 C HN 2.218 nan 8.230 nan 0.000 0.432 134 A N 1.978 124.703 122.820 -0.159 0.000 2.019 134 A HA -0.096 4.222 4.320 -0.003 0.000 0.219 134 A C 1.709 179.240 177.584 -0.088 0.000 1.164 134 A CA 1.927 53.899 52.037 -0.108 0.000 0.644 134 A CB -0.371 18.592 19.000 -0.062 0.000 0.805 134 A HN 0.646 nan 8.150 nan 0.000 0.449 135 N N -0.741 117.911 118.700 -0.080 0.000 2.230 135 N HA 0.372 5.110 4.740 -0.003 0.000 0.202 135 N C 0.520 175.989 175.510 -0.069 0.000 1.119 135 N CA 1.050 54.063 53.050 -0.060 0.000 0.851 135 N CB 0.846 39.309 38.487 -0.041 0.000 0.990 135 N HN 0.639 nan 8.380 nan 0.000 0.497 136 G N 0.230 108.969 108.800 -0.101 0.000 2.343 136 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.465 136 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.465 136 G C -3.093 171.732 174.900 -0.126 0.000 1.282 136 G CA -1.153 43.886 45.100 -0.102 0.000 0.996 136 G HN -0.108 nan 8.290 nan 0.000 0.521 137 P HA 0.434 nan 4.420 nan 0.000 0.269 137 P C 0.296 177.555 177.300 -0.069 0.000 1.215 137 P CA -0.052 62.985 63.100 -0.106 0.000 0.780 137 P CB 1.097 32.753 31.700 -0.073 0.000 0.898 138 V N -1.702 118.185 119.914 -0.044 0.000 3.046 138 V HA 0.585 4.703 4.120 -0.003 0.000 0.316 138 V C -0.511 175.588 176.094 0.009 0.000 1.104 138 V CA -1.032 61.270 62.300 0.003 0.000 1.006 138 V CB 2.031 33.886 31.823 0.054 0.000 1.058 138 V HN 0.295 nan 8.190 nan 0.000 0.440 139 D N 1.819 122.225 120.400 0.011 0.000 2.365 139 D HA 0.201 4.840 4.640 -0.003 0.000 0.237 139 D C 0.782 177.095 176.300 0.022 0.000 1.190 139 D CA -0.031 53.974 54.000 0.007 0.000 0.867 139 D CB 1.184 41.985 40.800 0.000 0.000 1.050 139 D HN 0.748 nan 8.370 nan 0.000 0.491 140 L N 4.178 125.415 121.223 0.024 0.000 2.187 140 L HA -0.156 4.183 4.340 -0.003 0.000 0.213 140 L C 1.514 178.431 176.870 0.079 0.000 1.100 140 L CA 1.070 55.941 54.840 0.051 0.000 0.765 140 L CB 0.128 42.212 42.059 0.042 0.000 0.904 140 L HN 0.346 nan 8.230 nan 0.000 0.437 141 V N 0.078 120.014 119.914 0.036 0.000 2.244 141 V HA -0.309 3.809 4.120 -0.003 0.000 0.244 141 V C 2.526 178.622 176.094 0.002 0.000 1.042 141 V CA 2.253 64.561 62.300 0.015 0.000 1.006 141 V CB -0.609 31.210 31.823 -0.007 0.000 0.641 141 V HN 0.479 nan 8.190 nan 0.000 0.446 142 K N -0.195 120.207 120.400 0.003 0.000 2.063 142 K HA -0.214 4.104 4.320 -0.003 0.000 0.208 142 K C 2.001 178.603 176.600 0.004 0.000 1.048 142 K CA 1.654 57.940 56.287 -0.002 0.000 0.928 142 K CB -0.042 32.461 32.500 0.004 0.000 0.713 142 K HN 0.396 nan 8.250 nan 0.000 0.442 143 E N -1.192 119.028 120.200 0.034 0.000 2.371 143 E HA -0.061 4.287 4.350 -0.003 0.000 0.194 143 E C 0.960 177.627 176.600 0.112 0.000 1.012 143 E CA 0.637 57.070 56.400 0.055 0.000 0.860 143 E CB 0.247 29.982 29.700 0.058 0.000 0.811 143 E HN 0.347 nan 8.360 nan 0.000 0.502 144 F N -0.645 119.242 119.950 -0.106 0.000 1.827 144 F HA 0.324 4.850 4.527 -0.003 0.000 0.264 144 F C 1.782 177.503 175.800 -0.131 0.000 1.109 144 F CA 0.723 58.644 58.000 -0.131 0.000 1.264 144 F CB -0.504 38.424 39.000 -0.120 0.000 1.648 144 F HN -0.129 nan 8.300 nan 0.000 0.513 145 A N 0.893 123.637 122.820 -0.125 0.000 1.972 145 A HA -0.073 4.245 4.320 -0.003 0.000 0.219 145 A C 1.919 179.373 177.584 -0.217 0.000 1.169 145 A CA 1.961 53.867 52.037 -0.219 0.000 0.635 145 A CB -0.981 18.001 19.000 -0.030 0.000 0.810 145 A HN 0.490 nan 8.150 nan 0.000 0.446 146 L N 0.531 121.660 121.223 -0.156 0.000 2.007 146 L HA 0.022 4.360 4.340 -0.003 0.000 0.205 146 L C -0.774 175.973 176.870 -0.204 0.000 1.073 146 L CA 2.284 57.042 54.840 -0.136 0.000 0.744 146 L CB -1.016 40.996 42.059 -0.078 0.000 0.898 146 L HN 0.191 nan 8.230 nan 0.000 0.435 147 P HA -0.075 nan 4.420 nan 0.000 0.221 147 P C 2.021 178.972 177.300 -0.582 0.000 1.150 147 P CA 1.077 63.841 63.100 -0.559 0.000 0.800 147 P CB 0.061 31.267 31.700 -0.823 0.000 0.787 148 V N 2.792 122.396 119.914 -0.516 0.000 2.220 148 V HA -0.151 3.968 4.120 -0.003 0.000 0.246 148 V C 0.018 175.980 176.094 -0.219 0.000 1.049 148 V CA 3.156 65.198 62.300 -0.430 0.000 1.003 148 V CB -2.486 28.959 31.823 -0.629 0.000 0.634 148 V HN 0.198 nan 8.190 nan 0.000 0.444 149 P HA -0.061 nan 4.420 nan 0.000 0.219 149 P C 1.839 179.125 177.300 -0.024 0.000 1.150 149 P CA 1.539 64.595 63.100 -0.072 0.000 0.814 149 P CB -0.056 31.602 31.700 -0.071 0.000 0.787 150 S N -0.511 115.174 115.700 -0.024 0.000 2.348 150 S HA -0.170 4.299 4.470 -0.003 0.000 0.221 150 S C 1.998 176.777 174.600 0.297 0.000 1.033 150 S CA 1.223 59.459 58.200 0.060 0.000 1.010 150 S CB -1.259 62.034 63.200 0.156 0.000 0.891 150 S HN 0.072 nan 8.310 nan 0.000 0.442 151 Y N 1.490 121.853 120.300 0.105 0.000 2.224 151 Y HA 0.021 4.570 4.550 -0.003 0.000 0.289 151 Y C 2.137 178.163 175.900 0.210 0.000 1.146 151 Y CA -0.293 57.913 58.100 0.177 0.000 1.182 151 Y CB -0.993 37.540 38.460 0.122 0.000 0.983 151 Y HN 0.225 nan 8.280 nan 0.000 0.524 152 I N -1.053 119.700 120.570 0.306 0.000 2.163 152 I HA -0.280 3.888 4.170 -0.003 0.000 0.240 152 I C 2.322 178.587 176.117 0.247 0.000 1.081 152 I CA 1.232 62.714 61.300 0.302 0.000 1.353 152 I CB -0.414 37.690 38.000 0.173 0.000 1.054 152 I HN 0.089 nan 8.210 nan 0.000 0.407 153 I N -0.070 120.584 120.570 0.139 0.000 2.315 153 I HA -0.295 3.873 4.170 -0.003 0.000 0.248 153 I C 2.255 178.438 176.117 0.110 0.000 1.117 153 I CA 1.724 63.077 61.300 0.089 0.000 1.404 153 I CB -0.428 37.566 38.000 -0.009 0.000 1.071 153 I HN 0.103 nan 8.210 nan 0.000 0.419 154 Y N 0.693 121.067 120.300 0.123 0.000 2.224 154 Y HA -0.212 4.337 4.550 -0.003 0.000 0.289 154 Y C 2.726 178.682 175.900 0.093 0.000 1.146 154 Y CA 1.846 60.004 58.100 0.096 0.000 1.182 154 Y CB -1.425 37.073 38.460 0.064 0.000 0.983 154 Y HN 0.154 nan 8.280 nan 0.000 0.524 155 T N 0.315 115.034 114.554 0.275 0.000 2.777 155 T HA -0.148 4.200 4.350 -0.003 0.000 0.266 155 T C 2.146 176.891 174.700 0.075 0.000 1.040 155 T CA 1.288 63.487 62.100 0.165 0.000 1.141 155 T CB -0.543 68.445 68.868 0.201 0.000 0.868 155 T HN 0.214 nan 8.240 nan 0.000 0.444 156 L N 0.364 121.633 121.223 0.076 0.000 2.141 156 L HA -0.006 4.332 4.340 -0.003 0.000 0.209 156 L C 2.375 179.266 176.870 0.036 0.000 1.094 156 L CA 0.946 55.785 54.840 -0.000 0.000 0.763 156 L CB -0.522 41.527 42.059 -0.016 0.000 0.908 156 L HN 0.257 nan 8.230 nan 0.000 0.437 157 L N -0.794 120.495 121.223 0.109 0.000 2.093 157 L HA -0.047 4.291 4.340 -0.003 0.000 0.208 157 L C 1.580 178.523 176.870 0.122 0.000 1.085 157 L CA 1.249 56.170 54.840 0.135 0.000 0.755 157 L CB -0.354 41.825 42.059 0.199 0.000 0.904 157 L HN 0.509 nan 8.230 nan 0.000 0.435 158 G N -1.484 107.391 108.800 0.125 0.000 2.370 158 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.174 158 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.174 158 G C 0.010 174.986 174.900 0.126 0.000 1.002 158 G CA -0.346 44.813 45.100 0.098 0.000 0.730 158 G HN -0.021 nan 8.290 nan 0.000 0.497 159 V N 3.535 123.551 119.914 0.170 0.000 2.585 159 V HA 0.369 4.487 4.120 -0.003 0.000 0.296 159 V C -0.971 175.181 176.094 0.097 0.000 1.035 159 V CA -0.705 61.687 62.300 0.154 0.000 1.084 159 V CB 1.016 32.868 31.823 0.048 0.000 0.953 159 V HN 0.295 nan 8.190 nan 0.000 0.483 160 P HA 0.107 nan 4.420 nan 0.000 0.277 160 P C 0.674 178.020 177.300 0.075 0.000 1.240 160 P CA -0.444 62.711 63.100 0.092 0.000 0.798 160 P CB 0.741 32.495 31.700 0.089 0.000 0.979 161 F N 2.972 122.896 119.950 -0.042 0.000 2.115 161 F HA -0.273 4.252 4.527 -0.003 0.000 0.300 161 F C 1.592 177.328 175.800 -0.106 0.000 1.092 161 F CA 1.915 59.865 58.000 -0.083 0.000 1.245 161 F CB -0.795 38.180 39.000 -0.042 0.000 0.995 161 F HN 0.170 nan 8.300 nan 0.000 0.481 162 N N 0.516 119.101 118.700 -0.192 0.000 2.443 162 N HA -0.137 4.601 4.740 -0.003 0.000 0.184 162 N C 0.839 176.193 175.510 -0.259 0.000 1.037 162 N CA 1.348 54.210 53.050 -0.315 0.000 0.896 162 N CB -0.452 37.989 38.487 -0.076 0.000 0.959 162 N HN 0.457 nan 8.380 nan 0.000 0.442 163 D N -0.172 120.108 120.400 -0.199 0.000 2.349 163 D HA 0.132 4.770 4.640 -0.003 0.000 0.214 163 D C 1.933 178.049 176.300 -0.305 0.000 1.063 163 D CA -0.087 53.798 54.000 -0.191 0.000 0.847 163 D CB 0.235 40.972 40.800 -0.106 0.000 0.933 163 D HN 0.197 nan 8.370 nan 0.000 0.513 164 L N 0.535 121.525 121.223 -0.387 0.000 2.046 164 L HA -0.135 4.204 4.340 -0.003 0.000 0.208 164 L C 2.410 179.101 176.870 -0.298 0.000 1.077 164 L CA 1.237 55.795 54.840 -0.470 0.000 0.747 164 L CB -0.212 41.360 42.059 -0.812 0.000 0.896 164 L HN 0.029 nan 8.230 nan 0.000 0.432 165 E N -0.452 119.611 120.200 -0.229 0.000 2.077 165 E HA -0.283 4.066 4.350 -0.003 0.000 0.193 165 E C 2.205 178.813 176.600 0.012 0.000 0.989 165 E CA 1.341 57.737 56.400 -0.006 0.000 0.800 165 E CB -0.162 29.535 29.700 -0.006 0.000 0.746 165 E HN 0.429 nan 8.360 nan 0.000 0.452 166 Y N 0.968 121.187 120.300 -0.135 0.000 2.163 166 Y HA -0.154 4.395 4.550 -0.003 0.000 0.288 166 Y C 1.897 177.716 175.900 -0.134 0.000 1.136 166 Y CA 1.631 59.661 58.100 -0.116 0.000 1.147 166 Y CB -0.182 38.199 38.460 -0.131 0.000 0.987 166 Y HN 0.021 nan 8.280 nan 0.000 0.509 167 L N -0.848 120.220 121.223 -0.258 0.000 2.201 167 L HA -0.195 4.143 4.340 -0.003 0.000 0.212 167 L C 2.286 179.093 176.870 -0.104 0.000 1.105 167 L CA 1.516 56.121 54.840 -0.392 0.000 0.775 167 L CB -0.785 40.763 42.059 -0.852 0.000 0.913 167 L HN 0.224 nan 8.230 nan 0.000 0.440 168 T N -0.922 113.655 114.554 0.039 0.000 2.708 168 T HA -0.282 4.066 4.350 -0.003 0.000 0.266 168 T C 1.837 176.564 174.700 0.045 0.000 1.037 168 T CA 1.598 63.825 62.100 0.212 0.000 1.146 168 T CB -0.138 68.908 68.868 0.296 0.000 0.865 168 T HN 0.397 nan 8.240 nan 0.000 0.435 169 Q N 0.231 119.995 119.800 -0.061 0.000 2.084 169 Q HA -0.188 4.150 4.340 -0.003 0.000 0.202 169 Q C 2.288 178.194 176.000 -0.157 0.000 0.978 169 Q CA 1.201 56.938 55.803 -0.110 0.000 0.844 169 Q CB -0.045 28.607 28.738 -0.143 0.000 0.898 169 Q HN 0.364 nan 8.270 nan 0.000 0.426 170 Q N 0.477 120.106 119.800 -0.285 0.000 2.119 170 Q HA -0.128 4.210 4.340 -0.003 0.000 0.201 170 Q C 1.685 177.644 176.000 -0.069 0.000 0.972 170 Q CA 1.575 57.239 55.803 -0.232 0.000 0.847 170 Q CB -0.521 28.000 28.738 -0.361 0.000 0.903 170 Q HN 0.442 nan 8.270 nan 0.000 0.433 171 N N 0.711 119.409 118.700 -0.003 0.000 2.188 171 N HA -0.109 4.630 4.740 -0.003 0.000 0.184 171 N C 1.526 177.031 175.510 -0.008 0.000 1.018 171 N CA 1.383 54.452 53.050 0.031 0.000 0.858 171 N CB -0.127 38.399 38.487 0.065 0.000 0.989 171 N HN 0.204 nan 8.380 nan 0.000 0.426 172 A N 0.432 123.242 122.820 -0.017 0.000 1.933 172 A HA -0.064 4.254 4.320 -0.003 0.000 0.218 172 A C 2.254 179.823 177.584 -0.024 0.000 1.175 172 A CA 1.072 53.094 52.037 -0.025 0.000 0.628 172 A CB -0.743 18.241 19.000 -0.026 0.000 0.814 172 A HN 0.406 nan 8.150 nan 0.000 0.444 173 I N -0.921 119.631 120.570 -0.030 0.000 2.361 173 I HA -0.258 3.910 4.170 -0.003 0.000 0.251 173 I C 2.663 178.775 176.117 -0.008 0.000 1.133 173 I CA 1.098 62.385 61.300 -0.023 0.000 1.413 173 I CB -0.278 37.703 38.000 -0.032 0.000 1.073 173 I HN 0.289 nan 8.210 nan 0.000 0.424 174 R N 0.144 120.645 120.500 0.001 0.000 2.139 174 R HA -0.166 4.172 4.340 -0.003 0.000 0.243 174 R C 1.898 178.199 176.300 0.002 0.000 1.145 174 R CA 2.044 58.154 56.100 0.017 0.000 0.976 174 R CB -0.385 29.936 30.300 0.034 0.000 0.866 174 R HN 0.500 nan 8.270 nan 0.000 0.449 175 T N -2.941 111.606 114.554 -0.012 0.000 3.040 175 T HA 0.160 4.508 4.350 -0.003 0.000 0.266 175 T C 0.293 174.983 174.700 -0.017 0.000 1.005 175 T CA -0.597 61.492 62.100 -0.017 0.000 0.906 175 T CB 0.099 68.950 68.868 -0.028 0.000 1.082 175 T HN -0.080 nan 8.240 nan 0.000 0.531 176 N N 2.297 120.988 118.700 -0.015 0.000 2.454 176 N HA 0.232 4.970 4.740 -0.003 0.000 0.260 176 N C 1.578 177.081 175.510 -0.012 0.000 1.218 176 N CA 0.469 53.510 53.050 -0.014 0.000 0.904 176 N CB 1.045 39.523 38.487 -0.015 0.000 1.065 176 N HN 0.407 nan 8.380 nan 0.000 0.462 177 G N 1.100 109.893 108.800 -0.011 0.000 2.450 177 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.220 177 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.220 177 G C 1.347 176.242 174.900 -0.009 0.000 1.130 177 G CA 1.189 46.283 45.100 -0.010 0.000 0.760 177 G HN 0.611 nan 8.290 nan 0.000 0.557 178 S N -0.310 115.385 115.700 -0.008 0.000 2.527 178 S HA 0.213 4.681 4.470 -0.003 0.000 0.222 178 S C 1.168 175.764 174.600 -0.005 0.000 0.985 178 S CA 0.240 58.437 58.200 -0.006 0.000 0.921 178 S CB 0.027 63.223 63.200 -0.006 0.000 0.772 178 S HN 0.087 nan 8.310 nan 0.000 0.529 179 S N 3.379 119.076 115.700 -0.006 0.000 2.549 179 S HA 0.319 4.787 4.470 -0.003 0.000 0.283 179 S C 0.717 175.316 174.600 -0.003 0.000 1.320 179 S CA -0.088 58.110 58.200 -0.004 0.000 1.058 179 S CB 0.718 63.916 63.200 -0.004 0.000 0.882 179 S HN 0.736 nan 8.310 nan 0.000 0.498 180 T N 0.455 115.009 114.554 -0.000 0.000 2.766 180 T HA 0.457 4.806 4.350 -0.003 0.000 0.295 180 T C 1.520 176.220 174.700 0.001 0.000 1.024 180 T CA -0.382 61.718 62.100 -0.000 0.000 1.018 180 T CB 0.612 69.481 68.868 0.002 0.000 1.002 180 T HN 0.551 nan 8.240 nan 0.000 0.532 181 A N 1.045 123.865 122.820 -0.000 0.000 1.908 181 A HA -0.109 4.209 4.320 -0.003 0.000 0.218 181 A C 2.609 180.196 177.584 0.005 0.000 1.181 181 A CA 1.551 53.588 52.037 0.001 0.000 0.627 181 A CB -0.817 18.182 19.000 -0.002 0.000 0.818 181 A HN 0.910 nan 8.150 nan 0.000 0.445 182 R N -0.544 119.960 120.500 0.006 0.000 2.083 182 R HA -0.170 4.168 4.340 -0.003 0.000 0.237 182 R C 2.216 178.524 176.300 0.012 0.000 1.137 182 R CA 1.824 57.929 56.100 0.009 0.000 0.951 182 R CB -0.353 29.952 30.300 0.009 0.000 0.851 182 R HN 0.711 nan 8.270 nan 0.000 0.434 183 E N 0.053 120.260 120.200 0.011 0.000 2.051 183 E HA -0.181 4.168 4.350 -0.003 0.000 0.192 183 E C 2.013 178.621 176.600 0.014 0.000 0.991 183 E CA 1.264 57.670 56.400 0.012 0.000 0.799 183 E CB -0.104 29.600 29.700 0.007 0.000 0.748 183 E HN 0.368 nan 8.360 nan 0.000 0.449 184 A N 0.684 123.512 122.820 0.012 0.000 1.898 184 A HA -0.171 4.148 4.320 -0.003 0.000 0.216 184 A C 2.240 179.841 177.584 0.030 0.000 1.181 184 A CA 1.688 53.736 52.037 0.018 0.000 0.620 184 A CB -0.539 18.468 19.000 0.012 0.000 0.819 184 A HN 0.224 nan 8.150 nan 0.000 0.442 185 S N -0.454 115.260 115.700 0.024 0.000 2.402 185 S HA 0.039 4.507 4.470 -0.003 0.000 0.229 185 S C 2.123 176.739 174.600 0.026 0.000 1.021 185 S CA 1.386 59.602 58.200 0.025 0.000 0.974 185 S CB -0.418 62.791 63.200 0.015 0.000 0.800 185 S HN 0.762 nan 8.310 nan 0.000 0.484 186 A N 1.313 124.148 122.820 0.025 0.000 1.898 186 A HA 0.260 4.578 4.320 -0.003 0.000 0.216 186 A C 2.461 180.069 177.584 0.041 0.000 1.181 186 A CA 1.704 53.759 52.037 0.030 0.000 0.620 186 A CB -1.341 17.677 19.000 0.029 0.000 0.819 186 A HN 0.742 nan 8.150 nan 0.000 0.442 187 A N 0.209 123.053 122.820 0.040 0.000 1.902 187 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 187 A C 2.084 179.719 177.584 0.084 0.000 1.181 187 A CA 1.708 53.772 52.037 0.046 0.000 0.623 187 A CB -0.788 18.226 19.000 0.024 0.000 0.818 187 A HN 0.651 nan 8.150 nan 0.000 0.443 188 N N -0.734 118.022 118.700 0.094 0.000 2.036 188 N HA -0.263 4.475 4.740 -0.003 0.000 0.195 188 N C 1.971 177.504 175.510 0.038 0.000 1.037 188 N CA 2.092 55.224 53.050 0.135 0.000 0.855 188 N CB -0.144 38.408 38.487 0.108 0.000 1.033 188 N HN 0.514 nan 8.380 nan 0.000 0.423 189 Q N 1.279 121.082 119.800 0.006 0.000 2.230 189 Q HA -0.055 4.283 4.340 -0.003 0.000 0.202 189 Q C 1.750 177.756 176.000 0.010 0.000 0.963 189 Q CA 1.254 57.038 55.803 -0.031 0.000 0.866 189 Q CB -0.171 28.556 28.738 -0.019 0.000 0.931 189 Q HN 0.431 nan 8.270 nan 0.000 0.452 190 E N -0.447 119.786 120.200 0.055 0.000 2.051 190 E HA -0.178 4.170 4.350 -0.003 0.000 0.192 190 E C 1.759 178.446 176.600 0.145 0.000 0.991 190 E CA 1.176 57.636 56.400 0.100 0.000 0.799 190 E CB -0.144 29.623 29.700 0.111 0.000 0.748 190 E HN 0.451 nan 8.360 nan 0.000 0.449 191 L N 0.596 121.913 121.223 0.157 0.000 2.042 191 L HA -0.225 4.114 4.340 -0.003 0.000 0.210 191 L C 2.653 179.653 176.870 0.217 0.000 1.076 191 L CA 0.943 55.927 54.840 0.240 0.000 0.749 191 L CB -0.437 41.847 42.059 0.375 0.000 0.893 191 L HN 0.266 nan 8.230 nan 0.000 0.432 192 L N -0.495 120.743 121.223 0.025 0.000 2.046 192 L HA -0.238 4.100 4.340 -0.003 0.000 0.208 192 L C 2.248 179.129 176.870 0.019 0.000 1.077 192 L CA 1.145 55.928 54.840 -0.095 0.000 0.747 192 L CB -0.566 41.319 42.059 -0.290 0.000 0.896 192 L HN 0.282 nan 8.230 nan 0.000 0.432 193 D N -1.155 119.275 120.400 0.049 0.000 2.144 193 D HA -0.217 4.421 4.640 -0.003 0.000 0.200 193 D C 1.880 178.233 176.300 0.089 0.000 0.978 193 D CA 1.099 55.130 54.000 0.053 0.000 0.833 193 D CB -0.179 40.653 40.800 0.054 0.000 0.961 193 D HN 0.277 nan 8.370 nan 0.000 0.470 194 Y N 1.341 121.666 120.300 0.043 0.000 2.114 194 Y HA -0.162 4.386 4.550 -0.003 0.000 0.284 194 Y C 2.189 178.123 175.900 0.057 0.000 1.143 194 Y CA 1.406 59.537 58.100 0.051 0.000 1.135 194 Y CB -0.330 38.173 38.460 0.072 0.000 0.980 194 Y HN -0.094 nan 8.280 nan 0.000 0.499 195 L N -0.512 120.870 121.223 0.265 0.000 2.131 195 L HA -0.216 4.123 4.340 -0.003 0.000 0.210 195 L C 2.711 179.615 176.870 0.057 0.000 1.092 195 L CA 1.004 55.961 54.840 0.194 0.000 0.759 195 L CB -0.896 41.312 42.059 0.249 0.000 0.903 195 L HN 0.335 nan 8.230 nan 0.000 0.435 196 A N 0.315 123.151 122.820 0.027 0.000 1.930 196 A HA -0.150 4.169 4.320 -0.003 0.000 0.217 196 A C 2.206 179.762 177.584 -0.046 0.000 1.175 196 A CA 1.352 53.385 52.037 -0.007 0.000 0.627 196 A CB -0.555 18.439 19.000 -0.010 0.000 0.815 196 A HN 0.349 nan 8.150 nan 0.000 0.443 197 I N -0.430 120.078 120.570 -0.102 0.000 2.226 197 I HA -0.240 3.928 4.170 -0.003 0.000 0.245 197 I C 2.369 178.392 176.117 -0.157 0.000 1.100 197 I CA 0.949 62.159 61.300 -0.150 0.000 1.374 197 I CB -0.255 37.600 38.000 -0.242 0.000 1.057 197 I HN 0.291 nan 8.210 nan 0.000 0.413 198 L N -0.142 120.970 121.223 -0.185 0.000 2.046 198 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 198 L C 2.597 179.444 176.870 -0.038 0.000 1.077 198 L CA 1.072 55.846 54.840 -0.110 0.000 0.747 198 L CB -0.425 41.611 42.059 -0.039 0.000 0.896 198 L HN 0.096 nan 8.230 nan 0.000 0.432 199 V N -0.389 119.515 119.914 -0.016 0.000 2.343 199 V HA -0.243 3.875 4.120 -0.003 0.000 0.247 199 V C 2.511 178.597 176.094 -0.012 0.000 1.051 199 V CA 1.559 63.860 62.300 0.002 0.000 1.036 199 V CB -0.442 31.390 31.823 0.016 0.000 0.654 199 V HN 0.438 nan 8.190 nan 0.000 0.451 200 E N -0.069 120.115 120.200 -0.027 0.000 2.085 200 E HA -0.256 4.093 4.350 -0.003 0.000 0.194 200 E C 2.248 178.831 176.600 -0.029 0.000 0.994 200 E CA 1.404 57.788 56.400 -0.027 0.000 0.801 200 E CB -0.252 29.427 29.700 -0.035 0.000 0.743 200 E HN 0.703 nan 8.360 nan 0.000 0.453 201 Q N -0.031 119.745 119.800 -0.040 0.000 2.083 201 Q HA -0.037 4.302 4.340 -0.003 0.000 0.198 201 Q C 2.141 178.128 176.000 -0.022 0.000 0.969 201 Q CA 0.706 56.487 55.803 -0.036 0.000 0.838 201 Q CB 0.046 28.753 28.738 -0.052 0.000 0.900 201 Q HN 0.029 nan 8.270 nan 0.000 0.436 202 R N 0.527 121.018 120.500 -0.016 0.000 2.189 202 R HA 0.011 4.350 4.340 -0.003 0.000 0.218 202 R C 2.116 178.413 176.300 -0.004 0.000 1.074 202 R CA 0.612 56.708 56.100 -0.006 0.000 0.991 202 R CB -0.459 29.844 30.300 0.004 0.000 0.883 202 R HN 0.309 nan 8.270 nan 0.000 0.457 203 L N -0.026 121.194 121.223 -0.005 0.000 2.093 203 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 203 L C 2.224 179.091 176.870 -0.006 0.000 1.085 203 L CA 0.930 55.768 54.840 -0.003 0.000 0.755 203 L CB -0.273 41.784 42.059 -0.003 0.000 0.904 203 L HN -0.087 nan 8.230 nan 0.000 0.435 204 V N -1.285 118.623 119.914 -0.009 0.000 2.446 204 V HA -0.103 4.015 4.120 -0.003 0.000 0.244 204 V C 0.969 177.057 176.094 -0.009 0.000 1.039 204 V CA 0.979 63.273 62.300 -0.010 0.000 1.045 204 V CB -0.069 31.746 31.823 -0.012 0.000 0.681 204 V HN 0.345 nan 8.190 nan 0.000 0.459 205 E N 1.004 121.198 120.200 -0.010 0.000 2.621 205 E HA 0.266 4.615 4.350 -0.003 0.000 0.263 205 E C -2.800 173.796 176.600 -0.008 0.000 1.033 205 E CA -1.944 54.450 56.400 -0.009 0.000 0.778 205 E CB 1.908 31.602 29.700 -0.010 0.000 1.426 205 E HN 0.250 nan 8.360 nan 0.000 0.394 206 P HA 0.111 nan 4.420 nan 0.000 0.272 206 P C -0.777 176.519 177.300 -0.008 0.000 1.223 206 P CA -0.042 63.054 63.100 -0.006 0.000 0.784 206 P CB 1.239 32.936 31.700 -0.006 0.000 0.923 207 K N 0.144 120.540 120.400 -0.007 0.000 2.263 207 K HA 0.313 4.632 4.320 -0.003 0.000 0.249 207 K C -0.699 175.892 176.600 -0.016 0.000 1.076 207 K CA -0.700 55.581 56.287 -0.011 0.000 0.884 207 K CB 0.578 33.074 32.500 -0.007 0.000 1.394 207 K HN 0.222 nan 8.250 nan 0.000 0.476 208 D N 2.133 122.518 120.400 -0.025 0.000 2.558 208 D HA 0.113 4.752 4.640 -0.003 0.000 0.221 208 D C -1.490 174.785 176.300 -0.042 0.000 1.143 208 D CA 0.110 54.087 54.000 -0.038 0.000 1.010 208 D CB -0.563 40.206 40.800 -0.052 0.000 1.068 208 D HN 0.481 nan 8.370 nan 0.000 0.511 209 D N -0.448 119.936 120.400 -0.028 0.000 2.639 209 D HA 0.169 4.807 4.640 -0.003 0.000 0.271 209 D C 0.938 177.234 176.300 -0.006 0.000 1.254 209 D CA -0.715 53.274 54.000 -0.019 0.000 0.810 209 D CB 0.181 40.984 40.800 0.006 0.000 1.351 209 D HN 0.035 nan 8.370 nan 0.000 0.427 210 I N -0.013 120.562 120.570 0.008 0.000 2.252 210 I HA -0.122 4.046 4.170 -0.003 0.000 0.245 210 I C 2.045 178.192 176.117 0.049 0.000 1.102 210 I CA 0.762 62.078 61.300 0.027 0.000 1.385 210 I CB -0.257 37.778 38.000 0.059 0.000 1.064 210 I HN 0.395 nan 8.210 nan 0.000 0.414 211 I N 0.145 120.752 120.570 0.063 0.000 2.226 211 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 211 I C 2.585 178.725 176.117 0.039 0.000 1.100 211 I CA 1.247 62.586 61.300 0.064 0.000 1.374 211 I CB -0.283 37.763 38.000 0.077 0.000 1.057 211 I HN 0.157 nan 8.210 nan 0.000 0.413 212 S N 0.542 116.257 115.700 0.025 0.000 2.368 212 S HA -0.181 4.288 4.470 -0.003 0.000 0.225 212 S C 1.938 176.543 174.600 0.008 0.000 1.030 212 S CA 1.258 59.465 58.200 0.012 0.000 0.999 212 S CB -0.170 63.032 63.200 0.003 0.000 0.844 212 S HN 0.389 nan 8.310 nan 0.000 0.459 213 K N 0.881 121.284 120.400 0.006 0.000 2.097 213 K HA 0.035 4.354 4.320 -0.003 0.000 0.205 213 K C 2.025 178.628 176.600 0.006 0.000 1.050 213 K CA 0.859 57.146 56.287 0.000 0.000 0.938 213 K CB -0.345 32.151 32.500 -0.007 0.000 0.718 213 K HN 0.286 nan 8.250 nan 0.000 0.442 214 L N 0.554 121.789 121.223 0.020 0.000 2.046 214 L HA -0.278 4.060 4.340 -0.003 0.000 0.208 214 L C 2.633 179.514 176.870 0.019 0.000 1.077 214 L CA 1.065 55.920 54.840 0.024 0.000 0.747 214 L CB -0.512 41.575 42.059 0.047 0.000 0.896 214 L HN 0.330 nan 8.230 nan 0.000 0.432 215 C N -0.873 118.438 119.300 0.019 0.000 2.432 215 C HA -0.170 4.288 4.460 -0.003 0.000 0.277 215 C C 2.939 177.934 174.990 0.008 0.000 1.249 215 C CA 1.502 60.528 59.018 0.014 0.000 1.725 215 C CB -0.838 26.910 27.740 0.012 0.000 2.028 215 C HN 0.529 nan 8.230 nan 0.000 0.477 216 T N 0.412 114.968 114.554 0.004 0.000 2.770 216 T HA -0.111 4.237 4.350 -0.003 0.000 0.263 216 T C 1.597 176.296 174.700 -0.001 0.000 1.039 216 T CA 1.354 63.454 62.100 0.000 0.000 1.142 216 T CB -0.234 68.632 68.868 -0.003 0.000 0.868 216 T HN 0.650 nan 8.240 nan 0.000 0.435 217 E N 0.181 120.379 120.200 -0.004 0.000 2.318 217 E HA 0.029 4.377 4.350 -0.003 0.000 0.193 217 E C 2.173 178.769 176.600 -0.007 0.000 0.998 217 E CA 0.532 56.927 56.400 -0.008 0.000 0.859 217 E CB 0.231 29.921 29.700 -0.016 0.000 0.812 217 E HN 0.318 nan 8.360 nan 0.000 0.492 218 Q N -0.601 119.198 119.800 -0.002 0.000 2.586 218 Q HA 0.098 4.436 4.340 -0.003 0.000 0.243 218 Q C 2.340 178.349 176.000 0.014 0.000 0.846 218 Q CA 0.399 56.203 55.803 0.002 0.000 0.959 218 Q CB 0.141 28.875 28.738 -0.007 0.000 1.227 218 Q HN 0.105 nan 8.270 nan 0.000 0.611 219 V N 2.175 122.098 119.914 0.015 0.000 2.283 219 V HA -0.183 3.935 4.120 -0.003 0.000 0.243 219 V C 2.254 178.357 176.094 0.014 0.000 1.039 219 V CA 1.832 64.142 62.300 0.018 0.000 1.016 219 V CB -0.416 31.418 31.823 0.018 0.000 0.650 219 V HN 0.261 nan 8.190 nan 0.000 0.449 220 K N 0.042 120.448 120.400 0.010 0.000 2.057 220 K HA -0.134 4.184 4.320 -0.003 0.000 0.207 220 K C -0.081 176.524 176.600 0.009 0.000 1.049 220 K CA 1.794 58.086 56.287 0.008 0.000 0.931 220 K CB -1.195 31.308 32.500 0.005 0.000 0.714 220 K HN 0.459 nan 8.250 nan 0.000 0.440 221 P HA 0.022 nan 4.420 nan 0.000 0.242 221 P C 0.251 177.562 177.300 0.018 0.000 1.197 221 P CA 0.981 64.089 63.100 0.013 0.000 0.765 221 P CB 0.296 32.004 31.700 0.013 0.000 0.936 222 G N -0.488 108.324 108.800 0.021 0.000 2.141 222 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.242 222 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.242 222 G C 1.051 175.973 174.900 0.037 0.000 0.982 222 G CA 0.177 45.292 45.100 0.025 0.000 0.662 222 G HN 0.232 nan 8.290 nan 0.000 0.527 223 N N 0.110 118.836 118.700 0.044 0.000 2.270 223 N HA 0.127 4.865 4.740 -0.003 0.000 0.181 223 N C 1.365 176.923 175.510 0.081 0.000 1.016 223 N CA 1.637 54.730 53.050 0.072 0.000 0.870 223 N CB 0.103 38.628 38.487 0.063 0.000 0.979 223 N HN 0.960 nan 8.380 nan 0.000 0.431 224 I N -2.461 118.141 120.570 0.054 0.000 3.191 224 I HA 0.453 4.621 4.170 -0.003 0.000 0.313 224 I C -1.412 174.729 176.117 0.040 0.000 1.193 224 I CA -1.157 60.175 61.300 0.053 0.000 0.968 224 I CB 2.300 40.330 38.000 0.051 0.000 1.262 224 I HN -0.245 nan 8.210 nan 0.000 0.456 225 D N 1.528 121.951 120.400 0.038 0.000 2.440 225 D HA 0.359 4.998 4.640 -0.003 0.000 0.258 225 D C 0.393 176.710 176.300 0.029 0.000 1.092 225 D CA -0.726 53.291 54.000 0.029 0.000 1.016 225 D CB 1.231 42.046 40.800 0.024 0.000 1.141 225 D HN 0.593 nan 8.370 nan 0.000 0.552 226 K N -0.395 120.018 120.400 0.021 0.000 2.063 226 K HA -0.163 4.155 4.320 -0.003 0.000 0.208 226 K C 2.060 178.674 176.600 0.024 0.000 1.048 226 K CA 1.893 58.193 56.287 0.021 0.000 0.928 226 K CB -0.313 32.194 32.500 0.012 0.000 0.713 226 K HN 0.571 nan 8.250 nan 0.000 0.442 227 S N 1.466 117.178 115.700 0.020 0.000 2.368 227 S HA -0.180 4.288 4.470 -0.003 0.000 0.225 227 S C 1.531 176.149 174.600 0.031 0.000 1.030 227 S CA 1.475 59.685 58.200 0.017 0.000 0.999 227 S CB -0.324 62.881 63.200 0.009 0.000 0.844 227 S HN 0.182 nan 8.310 nan 0.000 0.459 228 D N 2.490 122.915 120.400 0.041 0.000 2.117 228 D HA 0.046 4.684 4.640 -0.003 0.000 0.197 228 D C 2.312 178.656 176.300 0.072 0.000 0.987 228 D CA 1.405 55.440 54.000 0.058 0.000 0.829 228 D CB -0.691 40.145 40.800 0.061 0.000 0.961 228 D HN 0.555 nan 8.370 nan 0.000 0.460 229 A N 0.811 123.669 122.820 0.064 0.000 1.902 229 A HA -0.143 4.176 4.320 -0.003 0.000 0.217 229 A C 2.562 180.201 177.584 0.092 0.000 1.181 229 A CA 1.216 53.298 52.037 0.075 0.000 0.623 229 A CB -0.748 18.287 19.000 0.058 0.000 0.818 229 A HN 0.143 nan 8.150 nan 0.000 0.443 230 V N 0.037 119.997 119.914 0.077 0.000 2.295 230 V HA -0.268 3.850 4.120 -0.003 0.000 0.246 230 V C 2.726 178.895 176.094 0.126 0.000 1.049 230 V CA 2.064 64.418 62.300 0.089 0.000 1.024 230 V CB -0.753 31.096 31.823 0.042 0.000 0.648 230 V HN 0.551 nan 8.190 nan 0.000 0.447 231 Q N -0.563 119.296 119.800 0.098 0.000 2.119 231 Q HA -0.071 4.268 4.340 -0.003 0.000 0.201 231 Q C 2.209 178.308 176.000 0.165 0.000 0.972 231 Q CA 1.605 57.485 55.803 0.129 0.000 0.847 231 Q CB -0.314 28.469 28.738 0.076 0.000 0.903 231 Q HN 0.622 nan 8.270 nan 0.000 0.433 232 I N 0.497 121.154 120.570 0.145 0.000 2.202 232 I HA -0.228 3.940 4.170 -0.003 0.000 0.242 232 I C 2.376 178.596 176.117 0.173 0.000 1.091 232 I CA 0.965 62.362 61.300 0.162 0.000 1.368 232 I CB -0.463 37.652 38.000 0.192 0.000 1.058 232 I HN 0.044 nan 8.210 nan 0.000 0.410 233 A N 0.723 123.653 122.820 0.182 0.000 1.908 233 A HA -0.277 4.041 4.320 -0.003 0.000 0.218 233 A C 2.297 180.003 177.584 0.204 0.000 1.181 233 A CA 1.610 53.762 52.037 0.192 0.000 0.627 233 A CB -1.111 18.005 19.000 0.193 0.000 0.818 233 A HN 0.463 nan 8.150 nan 0.000 0.445 234 F N -0.016 119.976 119.950 0.070 0.000 2.102 234 F HA -0.169 4.357 4.527 -0.003 0.000 0.298 234 F C 1.959 177.765 175.800 0.009 0.000 1.105 234 F CA 1.722 59.751 58.000 0.049 0.000 1.239 234 F CB -0.135 38.891 39.000 0.043 0.000 0.991 234 F HN 0.248 nan 8.300 nan 0.000 0.474 235 L N 0.668 121.912 121.223 0.035 0.000 2.012 235 L HA -0.222 4.117 4.340 -0.003 0.000 0.210 235 L C 2.016 178.797 176.870 -0.149 0.000 1.073 235 L CA 1.864 56.630 54.840 -0.123 0.000 0.748 235 L CB -0.948 41.020 42.059 -0.151 0.000 0.891 235 L HN 0.241 nan 8.230 nan 0.000 0.431 236 L N -1.221 119.976 121.223 -0.042 0.000 2.083 236 L HA -0.207 4.132 4.340 -0.003 0.000 0.209 236 L C 2.482 179.312 176.870 -0.066 0.000 1.083 236 L CA 1.062 55.898 54.840 -0.006 0.000 0.752 236 L CB -0.718 41.423 42.059 0.138 0.000 0.899 236 L HN 0.406 nan 8.230 nan 0.000 0.433 237 L N 0.189 121.333 121.223 -0.132 0.000 1.988 237 L HA -0.123 4.215 4.340 -0.003 0.000 0.207 237 L C 2.377 179.067 176.870 -0.300 0.000 1.071 237 L CA 2.067 56.765 54.840 -0.236 0.000 0.744 237 L CB -0.406 41.497 42.059 -0.261 0.000 0.893 237 L HN 0.159 nan 8.230 nan 0.000 0.433 238 V N -2.835 116.825 119.914 -0.424 0.000 3.235 238 V HA 0.226 4.344 4.120 -0.003 0.000 0.259 238 V C 2.344 178.292 176.094 -0.244 0.000 1.133 238 V CA 0.887 62.952 62.300 -0.393 0.000 1.128 238 V CB -1.255 30.206 31.823 -0.604 0.000 0.757 238 V HN 0.409 nan 8.190 nan 0.000 0.469 239 A N 1.320 124.017 122.820 -0.206 0.000 1.930 239 A HA 0.187 4.505 4.320 -0.003 0.000 0.217 239 A C 2.210 179.738 177.584 -0.093 0.000 1.175 239 A CA 1.874 53.829 52.037 -0.136 0.000 0.627 239 A CB -0.967 17.959 19.000 -0.123 0.000 0.815 239 A HN 0.806 nan 8.150 nan 0.000 0.443 240 G N -1.782 106.967 108.800 -0.084 0.000 3.079 240 G HA2 0.078 4.036 3.960 -0.003 0.000 0.233 240 G HA3 0.078 4.036 3.960 -0.003 0.000 0.233 240 G C 1.053 175.927 174.900 -0.043 0.000 1.062 240 G CA 0.725 45.800 45.100 -0.041 0.000 0.809 240 G HN 0.492 nan 8.290 nan 0.000 0.535 241 N N 1.407 120.057 118.700 -0.082 0.000 2.106 241 N HA -0.017 4.721 4.740 -0.003 0.000 0.188 241 N C 2.456 177.929 175.510 -0.062 0.000 1.029 241 N CA 1.625 54.625 53.050 -0.084 0.000 0.848 241 N CB -0.090 38.314 38.487 -0.137 0.000 1.007 241 N HN 0.174 nan 8.380 nan 0.000 0.423 242 A N 0.415 123.196 122.820 -0.065 0.000 1.972 242 A HA -0.148 4.170 4.320 -0.003 0.000 0.219 242 A C 1.953 179.518 177.584 -0.031 0.000 1.169 242 A CA 1.437 53.446 52.037 -0.047 0.000 0.635 242 A CB -0.655 18.317 19.000 -0.048 0.000 0.810 242 A HN 0.358 nan 8.150 nan 0.000 0.446 243 N N -0.317 118.365 118.700 -0.029 0.000 2.069 243 N HA -0.139 4.599 4.740 -0.003 0.000 0.191 243 N C 1.667 177.181 175.510 0.007 0.000 1.031 243 N CA 1.580 54.619 53.050 -0.019 0.000 0.852 243 N CB -0.412 38.056 38.487 -0.032 0.000 1.018 243 N HN 0.326 nan 8.380 nan 0.000 0.423 244 M N 0.524 120.132 119.600 0.013 0.000 2.117 244 M HA -0.074 4.404 4.480 -0.003 0.000 0.262 244 M C 2.120 178.429 176.300 0.015 0.000 1.065 244 M CA 0.829 56.149 55.300 0.033 0.000 1.114 244 M CB -0.881 31.729 32.600 0.017 0.000 1.361 244 M HN -0.082 nan 8.290 nan 0.000 0.408 245 V N 0.941 120.845 119.914 -0.017 0.000 2.295 245 V HA -0.277 3.841 4.120 -0.003 0.000 0.246 245 V C 2.197 178.296 176.094 0.008 0.000 1.049 245 V CA 1.668 63.951 62.300 -0.028 0.000 1.024 245 V CB -0.955 30.843 31.823 -0.042 0.000 0.648 245 V HN 0.438 nan 8.190 nan 0.000 0.447 246 N N -0.251 118.456 118.700 0.011 0.000 2.120 246 N HA -0.130 4.608 4.740 -0.003 0.000 0.188 246 N C 1.753 177.297 175.510 0.056 0.000 1.024 246 N CA 1.400 54.463 53.050 0.022 0.000 0.852 246 N CB -0.297 38.196 38.487 0.010 0.000 1.003 246 N HN 0.300 nan 8.380 nan 0.000 0.424 247 M N 0.546 120.196 119.600 0.083 0.000 2.175 247 M HA 0.002 4.480 4.480 -0.003 0.000 0.264 247 M C 2.151 178.606 176.300 0.257 0.000 1.063 247 M CA 0.738 56.128 55.300 0.149 0.000 1.119 247 M CB -0.868 31.824 32.600 0.154 0.000 1.377 247 M HN 0.088 nan 8.290 nan 0.000 0.415 248 I N 0.083 120.795 120.570 0.237 0.000 2.142 248 I HA -0.255 3.913 4.170 -0.003 0.000 0.240 248 I C 2.592 178.919 176.117 0.349 0.000 1.078 248 I CA 1.300 62.796 61.300 0.328 0.000 1.343 248 I CB -0.596 37.462 38.000 0.097 0.000 1.046 248 I HN 0.207 nan 8.210 nan 0.000 0.405 249 A N 0.811 123.741 122.820 0.183 0.000 1.902 249 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 249 A C 2.296 179.958 177.584 0.131 0.000 1.181 249 A CA 1.408 53.526 52.037 0.136 0.000 0.623 249 A CB -0.915 18.111 19.000 0.043 0.000 0.818 249 A HN 0.380 nan 8.150 nan 0.000 0.443 250 L N -0.651 120.627 121.223 0.092 0.000 2.083 250 L HA -0.141 4.197 4.340 -0.003 0.000 0.209 250 L C 2.781 179.733 176.870 0.136 0.000 1.083 250 L CA 1.025 55.877 54.840 0.020 0.000 0.752 250 L CB -0.651 41.318 42.059 -0.150 0.000 0.899 250 L HN 0.505 nan 8.230 nan 0.000 0.433 251 G N -0.678 108.279 108.800 0.262 0.000 2.402 251 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.216 251 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.216 251 G C 1.580 176.684 174.900 0.340 0.000 1.162 251 G CA 0.802 46.054 45.100 0.253 0.000 0.777 251 G HN 0.187 nan 8.290 nan 0.000 0.539 252 V N 1.555 121.757 119.914 0.480 0.000 2.343 252 V HA -0.121 3.997 4.120 -0.003 0.000 0.247 252 V C 3.315 179.536 176.094 0.212 0.000 1.051 252 V CA 1.986 64.531 62.300 0.409 0.000 1.036 252 V CB -0.809 31.213 31.823 0.331 0.000 0.654 252 V HN 0.464 nan 8.190 nan 0.000 0.451 253 A N -0.334 122.569 122.820 0.139 0.000 1.933 253 A HA -0.213 4.106 4.320 -0.003 0.000 0.218 253 A C 2.396 180.003 177.584 0.040 0.000 1.175 253 A CA 2.421 54.499 52.037 0.068 0.000 0.628 253 A CB -0.922 18.102 19.000 0.041 0.000 0.814 253 A HN 0.498 nan 8.150 nan 0.000 0.444 254 T N 0.444 115.026 114.554 0.047 0.000 2.746 254 T HA -0.081 4.268 4.350 -0.003 0.000 0.267 254 T C 1.788 176.423 174.700 -0.108 0.000 1.039 254 T CA 1.471 63.526 62.100 -0.075 0.000 1.142 254 T CB -0.364 68.367 68.868 -0.229 0.000 0.866 254 T HN 0.366 nan 8.240 nan 0.000 0.444 255 L N 0.682 121.885 121.223 -0.033 0.000 2.083 255 L HA -0.059 4.279 4.340 -0.003 0.000 0.209 255 L C 2.973 179.800 176.870 -0.072 0.000 1.083 255 L CA 1.136 55.928 54.840 -0.080 0.000 0.752 255 L CB -0.572 41.381 42.059 -0.176 0.000 0.899 255 L HN 0.234 nan 8.230 nan 0.000 0.433 256 A N -0.828 121.972 122.820 -0.034 0.000 1.969 256 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 256 A C 2.220 179.743 177.584 -0.101 0.000 1.169 256 A CA 1.133 53.149 52.037 -0.035 0.000 0.635 256 A CB -0.295 18.709 19.000 0.007 0.000 0.810 256 A HN 0.431 nan 8.150 nan 0.000 0.445 257 Q N -0.427 119.254 119.800 -0.199 0.000 2.230 257 Q HA -0.082 4.256 4.340 -0.003 0.000 0.202 257 Q C -0.178 175.461 176.000 -0.602 0.000 0.963 257 Q CA 0.843 56.404 55.803 -0.403 0.000 0.866 257 Q CB -0.048 28.370 28.738 -0.534 0.000 0.931 257 Q HN 0.794 nan 8.270 nan 0.000 0.452 258 H N -0.709 118.337 119.070 -0.040 0.000 2.423 258 H HA 0.221 4.776 4.556 -0.003 0.000 0.237 258 H C -1.866 173.444 175.328 -0.030 0.000 1.391 258 H CA -2.108 53.925 56.048 -0.025 0.000 1.453 258 H CB 1.117 30.868 29.762 -0.019 0.000 1.484 258 H HN -0.020 nan 8.280 nan 0.000 0.505 259 P HA -0.191 nan 4.420 nan 0.000 0.217 259 P C 1.579 178.883 177.300 0.006 0.000 1.148 259 P CA 1.446 64.548 63.100 0.003 0.000 0.828 259 P CB 0.405 32.106 31.700 0.002 0.000 0.783 260 D N -0.831 119.590 120.400 0.035 0.000 2.289 260 D HA -0.141 4.497 4.640 -0.003 0.000 0.207 260 D C 1.586 177.896 176.300 0.016 0.000 0.966 260 D CA 0.782 54.793 54.000 0.019 0.000 0.868 260 D CB -0.436 40.379 40.800 0.025 0.000 0.943 260 D HN 0.238 nan 8.370 nan 0.000 0.514 261 Q N -0.201 119.627 119.800 0.046 0.000 2.119 261 Q HA -0.075 4.263 4.340 -0.003 0.000 0.201 261 Q C 2.317 178.288 176.000 -0.049 0.000 0.972 261 Q CA 0.614 56.446 55.803 0.049 0.000 0.847 261 Q CB -0.050 28.782 28.738 0.157 0.000 0.903 261 Q HN 0.220 nan 8.270 nan 0.000 0.433 262 L N 0.885 122.045 121.223 -0.104 0.000 2.042 262 L HA -0.142 4.197 4.340 -0.003 0.000 0.210 262 L C 2.164 178.916 176.870 -0.196 0.000 1.076 262 L CA 2.133 56.824 54.840 -0.249 0.000 0.749 262 L CB -0.868 41.034 42.059 -0.262 0.000 0.893 262 L HN 0.113 nan 8.230 nan 0.000 0.432 263 A N -1.210 121.550 122.820 -0.101 0.000 1.902 263 A HA -0.264 4.054 4.320 -0.003 0.000 0.217 263 A C 2.197 179.751 177.584 -0.051 0.000 1.181 263 A CA 1.850 53.849 52.037 -0.064 0.000 0.623 263 A CB -0.568 18.414 19.000 -0.029 0.000 0.818 263 A HN 0.668 nan 8.150 nan 0.000 0.443 264 Q N -1.258 118.519 119.800 -0.038 0.000 2.084 264 Q HA -0.146 4.192 4.340 -0.003 0.000 0.202 264 Q C 2.093 178.076 176.000 -0.028 0.000 0.978 264 Q CA 1.447 57.239 55.803 -0.017 0.000 0.844 264 Q CB -0.300 28.443 28.738 0.007 0.000 0.898 264 Q HN 0.591 nan 8.270 nan 0.000 0.426 265 L N 1.143 122.320 121.223 -0.076 0.000 2.093 265 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 265 L C 1.817 178.650 176.870 -0.061 0.000 1.085 265 L CA 1.797 56.584 54.840 -0.089 0.000 0.755 265 L CB -0.147 41.777 42.059 -0.224 0.000 0.904 265 L HN -0.021 nan 8.230 nan 0.000 0.435 266 K N -0.658 119.688 120.400 -0.091 0.000 2.097 266 K HA -0.052 4.267 4.320 -0.003 0.000 0.206 266 K C 1.971 178.572 176.600 0.000 0.000 1.049 266 K CA 1.227 57.497 56.287 -0.029 0.000 0.933 266 K CB -0.294 32.181 32.500 -0.041 0.000 0.717 266 K HN 0.461 nan 8.250 nan 0.000 0.442 267 A N 0.926 123.742 122.820 -0.007 0.000 2.119 267 A HA -0.045 4.273 4.320 -0.003 0.000 0.216 267 A C 0.705 178.298 177.584 0.014 0.000 1.152 267 A CA 0.771 52.812 52.037 0.006 0.000 0.708 267 A CB 0.051 19.053 19.000 0.004 0.000 0.805 267 A HN 0.210 nan 8.150 nan 0.000 0.460 268 N N -1.232 117.478 118.700 0.017 0.000 2.751 268 N HA 0.244 4.982 4.740 -0.003 0.000 0.238 268 N C -2.820 172.714 175.510 0.041 0.000 1.351 268 N CA -1.541 51.527 53.050 0.029 0.000 0.751 268 N CB 1.172 39.678 38.487 0.031 0.000 1.342 268 N HN -0.170 nan 8.380 nan 0.000 0.540 269 P HA -0.007 nan 4.420 nan 0.000 0.225 269 P C 0.906 178.256 177.300 0.082 0.000 1.148 269 P CA 0.805 63.947 63.100 0.070 0.000 0.779 269 P CB 0.374 32.113 31.700 0.066 0.000 0.780 270 S N -0.631 115.110 115.700 0.068 0.000 2.500 270 S HA -0.019 4.449 4.470 -0.003 0.000 0.239 270 S C 1.499 176.153 174.600 0.089 0.000 0.989 270 S CA 0.686 58.929 58.200 0.072 0.000 0.951 270 S CB -0.890 62.343 63.200 0.055 0.000 0.759 270 S HN 0.220 nan 8.310 nan 0.000 0.523 271 L N 0.649 121.930 121.223 0.097 0.000 2.610 271 L HA 0.081 4.419 4.340 -0.003 0.000 0.232 271 L C 2.442 179.422 176.870 0.183 0.000 1.149 271 L CA 0.297 55.211 54.840 0.124 0.000 0.872 271 L CB -0.561 41.562 42.059 0.107 0.000 0.992 271 L HN 0.289 nan 8.230 nan 0.000 0.447 272 A N 1.181 124.114 122.820 0.188 0.000 1.908 272 A HA -0.106 4.212 4.320 -0.003 0.000 0.218 272 A C -0.100 177.657 177.584 0.289 0.000 1.181 272 A CA 1.421 53.627 52.037 0.282 0.000 0.627 272 A CB -1.521 17.643 19.000 0.275 0.000 0.818 272 A HN 0.265 nan 8.150 nan 0.000 0.445 273 P HA -0.226 nan 4.420 nan 0.000 0.215 273 P C 1.639 179.013 177.300 0.124 0.000 1.153 273 P CA 1.733 64.918 63.100 0.142 0.000 0.853 273 P CB -0.200 31.553 31.700 0.087 0.000 0.788 274 Q N -1.685 118.204 119.800 0.148 0.000 2.187 274 Q HA -0.144 4.194 4.340 -0.003 0.000 0.199 274 Q C 2.080 178.200 176.000 0.200 0.000 0.957 274 Q CA 0.917 56.814 55.803 0.156 0.000 0.857 274 Q CB -1.345 27.508 28.738 0.192 0.000 0.929 274 Q HN 0.160 nan 8.270 nan 0.000 0.453 275 F N 2.314 122.334 119.950 0.117 0.000 2.095 275 F HA -0.203 4.322 4.527 -0.003 0.000 0.298 275 F C 1.982 177.866 175.800 0.141 0.000 1.104 275 F CA 1.440 59.517 58.000 0.129 0.000 1.232 275 F CB -0.269 38.793 39.000 0.102 0.000 0.987 275 F HN -0.110 nan 8.300 nan 0.000 0.475 276 V N 0.503 120.452 119.914 0.060 0.000 2.407 276 V HA -0.238 3.880 4.120 -0.003 0.000 0.248 276 V C 2.471 178.552 176.094 -0.022 0.000 1.055 276 V CA 2.037 64.341 62.300 0.006 0.000 1.049 276 V CB -0.642 31.305 31.823 0.207 0.000 0.662 276 V HN 0.291 nan 8.190 nan 0.000 0.455 277 E N 0.009 120.192 120.200 -0.027 0.000 2.051 277 E HA -0.250 4.098 4.350 -0.003 0.000 0.192 277 E C 2.234 178.858 176.600 0.041 0.000 0.991 277 E CA 1.567 57.895 56.400 -0.121 0.000 0.799 277 E CB -0.198 29.242 29.700 -0.435 0.000 0.748 277 E HN 0.658 nan 8.360 nan 0.000 0.449 278 E N 0.776 121.049 120.200 0.122 0.000 2.072 278 E HA -0.142 4.206 4.350 -0.003 0.000 0.191 278 E C 2.050 178.598 176.600 -0.087 0.000 0.985 278 E CA 0.481 56.870 56.400 -0.018 0.000 0.801 278 E CB -0.349 29.030 29.700 -0.535 0.000 0.750 278 E HN 0.117 nan 8.360 nan 0.000 0.452 279 L N -0.041 121.128 121.223 -0.091 0.000 2.042 279 L HA -0.174 4.165 4.340 -0.003 0.000 0.210 279 L C 2.100 179.052 176.870 0.136 0.000 1.076 279 L CA 1.814 56.696 54.840 0.069 0.000 0.749 279 L CB -0.664 41.221 42.059 -0.289 0.000 0.893 279 L HN 0.308 nan 8.230 nan 0.000 0.432 280 C N -0.804 118.548 119.300 0.087 0.000 2.448 280 C HA -0.019 4.439 4.460 -0.003 0.000 0.280 280 C C 2.818 177.842 174.990 0.056 0.000 1.398 280 C CA 0.624 59.692 59.018 0.083 0.000 1.774 280 C CB -1.150 26.687 27.740 0.162 0.000 1.888 280 C HN 0.548 nan 8.230 nan 0.000 0.519 281 R N -0.297 120.248 120.500 0.075 0.000 2.055 281 R HA -0.104 4.235 4.340 -0.003 0.000 0.226 281 R C 2.285 178.586 176.300 0.001 0.000 1.135 281 R CA 1.410 57.513 56.100 0.005 0.000 0.959 281 R CB -0.598 29.682 30.300 -0.033 0.000 0.854 281 R HN 0.554 nan 8.270 nan 0.000 0.431 282 Y N 0.496 120.738 120.300 -0.097 0.000 2.200 282 Y HA -0.107 4.441 4.550 -0.003 0.000 0.290 282 Y C 0.400 176.195 175.900 -0.175 0.000 1.137 282 Y CA 1.317 59.333 58.100 -0.140 0.000 1.163 282 Y CB 0.233 38.649 38.460 -0.073 0.000 0.988 282 Y HN 0.122 nan 8.280 nan 0.000 0.518 283 H N 0.714 119.918 119.070 0.223 0.000 2.700 283 H HA 0.264 4.819 4.556 -0.003 0.000 0.269 283 H C -0.500 174.848 175.328 0.033 0.000 1.222 283 H CA -0.355 55.762 56.048 0.116 0.000 1.254 283 H CB 0.316 30.189 29.762 0.185 0.000 1.413 283 H HN 0.018 nan 8.280 nan 0.000 0.507 284 T N 2.846 117.456 114.554 0.092 0.000 3.455 284 T HA 0.163 4.512 4.350 -0.003 0.000 0.286 284 T C 1.558 176.267 174.700 0.016 0.000 1.157 284 T CA -0.113 61.995 62.100 0.013 0.000 1.090 284 T CB 0.244 69.105 68.868 -0.012 0.000 1.112 284 T HN 0.608 nan 8.240 nan 0.000 0.779 285 A N 2.480 125.299 122.820 -0.001 0.000 2.070 285 A HA 0.047 4.365 4.320 -0.003 0.000 0.220 285 A C 1.638 179.205 177.584 -0.028 0.000 1.159 285 A CA 0.623 52.657 52.037 -0.005 0.000 0.656 285 A CB 0.104 19.095 19.000 -0.014 0.000 0.800 285 A HN 0.572 nan 8.150 nan 0.000 0.453 286 S N -1.086 114.577 115.700 -0.061 0.000 2.622 286 S HA 0.587 5.056 4.470 -0.003 0.000 0.283 286 S C 0.284 174.865 174.600 -0.031 0.000 1.197 286 S CA 0.019 58.190 58.200 -0.048 0.000 1.146 286 S CB 0.869 64.026 63.200 -0.072 0.000 1.007 286 S HN 0.660 nan 8.310 nan 0.000 0.478 287 A N 4.521 127.344 122.820 0.004 0.000 2.431 287 A HA 0.471 4.789 4.320 -0.003 0.000 0.239 287 A C 0.760 178.377 177.584 0.055 0.000 1.230 287 A CA -0.058 51.995 52.037 0.026 0.000 0.928 287 A CB 0.078 19.118 19.000 0.066 0.000 1.006 287 A HN 0.729 nan 8.150 nan 0.000 0.520 288 L N -1.350 119.902 121.223 0.048 0.000 3.122 288 L HA 0.313 4.651 4.340 -0.003 0.000 0.274 288 L C 1.685 178.587 176.870 0.052 0.000 1.222 288 L CA 0.518 55.404 54.840 0.076 0.000 1.028 288 L CB 0.714 42.812 42.059 0.065 0.000 1.386 288 L HN 0.296 nan 8.230 nan 0.000 0.578 289 A N -0.008 122.830 122.820 0.030 0.000 2.220 289 A HA 0.325 4.643 4.320 -0.003 0.000 0.211 289 A C 1.064 178.660 177.584 0.018 0.000 1.176 289 A CA 0.135 52.189 52.037 0.028 0.000 0.834 289 A CB 0.000 19.010 19.000 0.016 0.000 0.868 289 A HN 0.303 nan 8.150 nan 0.000 0.488 290 I N 1.522 122.096 120.570 0.007 0.000 2.224 290 I HA 0.183 4.352 4.170 -0.003 0.000 0.293 290 I C -0.528 175.568 176.117 -0.034 0.000 1.155 290 I CA 0.119 61.413 61.300 -0.010 0.000 1.297 290 I CB 0.022 38.019 38.000 -0.006 0.000 1.487 290 I HN 0.094 nan 8.210 nan 0.000 0.564 291 K N 5.778 126.155 120.400 -0.037 0.000 2.375 291 K HA 0.733 5.051 4.320 -0.003 0.000 0.249 291 K C -0.607 175.939 176.600 -0.089 0.000 0.942 291 K CA -1.081 55.130 56.287 -0.127 0.000 0.806 291 K CB 2.771 35.138 32.500 -0.222 0.000 1.227 291 K HN 0.284 nan 8.250 nan 0.000 0.430 292 R N 0.323 120.716 120.500 -0.179 0.000 2.734 292 R HA 0.429 4.767 4.340 -0.003 0.000 0.271 292 R C -0.963 175.293 176.300 -0.073 0.000 1.021 292 R CA -0.827 55.251 56.100 -0.036 0.000 0.893 292 R CB 1.975 32.268 30.300 -0.012 0.000 1.244 292 R HN 0.646 nan 8.270 nan 0.000 0.464 293 T N -0.193 114.413 114.554 0.086 0.000 2.885 293 T HA 0.659 5.008 4.350 -0.003 0.000 0.285 293 T C -0.808 173.933 174.700 0.069 0.000 1.019 293 T CA -0.448 61.699 62.100 0.079 0.000 1.010 293 T CB 1.260 70.217 68.868 0.148 0.000 1.022 293 T HN 0.597 nan 8.240 nan 0.000 0.466 294 A N 3.584 126.442 122.820 0.062 0.000 2.409 294 A HA 0.372 4.691 4.320 -0.003 0.000 0.267 294 A C 1.143 178.757 177.584 0.051 0.000 1.127 294 A CA -0.190 51.876 52.037 0.049 0.000 0.795 294 A CB 0.182 19.210 19.000 0.047 0.000 1.061 294 A HN 0.993 nan 8.150 nan 0.000 0.502 295 K N 0.952 121.376 120.400 0.041 0.000 2.296 295 K HA -0.008 4.311 4.320 -0.003 0.000 0.200 295 K C 0.384 177.005 176.600 0.034 0.000 1.048 295 K CA 1.425 57.736 56.287 0.039 0.000 0.966 295 K CB 0.131 32.651 32.500 0.033 0.000 0.754 295 K HN 0.949 nan 8.250 nan 0.000 0.466 296 E N 0.053 120.272 120.200 0.032 0.000 2.445 296 E HA 0.193 4.541 4.350 -0.003 0.000 0.279 296 E C -1.639 174.977 176.600 0.027 0.000 1.018 296 E CA -1.039 55.378 56.400 0.028 0.000 0.816 296 E CB 0.750 30.464 29.700 0.025 0.000 1.356 296 E HN -0.235 nan 8.360 nan 0.000 0.462 297 D N 0.484 120.896 120.400 0.021 0.000 2.472 297 D HA 0.255 4.893 4.640 -0.003 0.000 0.237 297 D C -0.874 175.432 176.300 0.009 0.000 1.141 297 D CA 0.273 54.279 54.000 0.010 0.000 0.875 297 D CB 1.448 42.250 40.800 0.004 0.000 1.192 297 D HN 0.284 nan 8.370 nan 0.000 0.450 298 V N 3.295 123.203 119.914 -0.010 0.000 2.777 298 V HA 0.339 4.458 4.120 -0.003 0.000 0.306 298 V C -1.009 175.043 176.094 -0.069 0.000 1.112 298 V CA -0.775 61.535 62.300 0.016 0.000 0.917 298 V CB 1.710 33.593 31.823 0.100 0.000 1.018 298 V HN 0.458 nan 8.190 nan 0.000 0.426 299 M N 7.333 126.879 119.600 -0.090 0.000 2.180 299 M HA 0.566 5.045 4.480 -0.003 0.000 0.358 299 M C -0.793 175.333 176.300 -0.291 0.000 1.233 299 M CA 0.133 55.323 55.300 -0.184 0.000 1.114 299 M CB 1.068 33.577 32.600 -0.152 0.000 1.594 299 M HN 0.445 nan 8.290 nan 0.000 0.467 300 I N 2.975 123.352 120.570 -0.321 0.000 2.476 300 I HA 0.478 4.647 4.170 -0.003 0.000 0.281 300 I C 0.717 176.663 176.117 -0.285 0.000 1.040 300 I CA -0.476 60.605 61.300 -0.365 0.000 1.094 300 I CB 1.281 39.117 38.000 -0.273 0.000 1.219 300 I HN 0.993 nan 8.210 nan 0.000 0.450 301 G N 6.029 114.671 108.800 -0.262 0.000 2.583 301 G HA2 -0.349 3.610 3.960 -0.003 0.000 0.292 301 G HA3 -0.349 3.610 3.960 -0.003 0.000 0.292 301 G C 0.378 175.186 174.900 -0.153 0.000 1.203 301 G CA 0.752 45.747 45.100 -0.175 0.000 0.987 301 G HN 0.864 nan 8.290 nan 0.000 0.554 302 D N 0.923 121.253 120.400 -0.116 0.000 2.336 302 D HA 0.263 4.901 4.640 -0.003 0.000 0.228 302 D C 0.540 176.774 176.300 -0.111 0.000 1.120 302 D CA 0.423 54.368 54.000 -0.091 0.000 0.839 302 D CB 0.224 40.995 40.800 -0.049 0.000 0.932 302 D HN 0.354 nan 8.370 nan 0.000 0.509 303 K N 0.437 120.718 120.400 -0.197 0.000 2.259 303 K HA 0.422 4.740 4.320 -0.003 0.000 0.249 303 K C -0.872 175.511 176.600 -0.362 0.000 0.942 303 K CA -1.158 54.946 56.287 -0.305 0.000 0.816 303 K CB 2.502 34.661 32.500 -0.568 0.000 1.155 303 K HN 0.051 nan 8.250 nan 0.000 0.428 304 L N 2.413 123.446 121.223 -0.316 0.000 2.257 304 L HA 0.269 4.607 4.340 -0.003 0.000 0.290 304 L C -1.004 175.640 176.870 -0.377 0.000 1.044 304 L CA -0.545 54.141 54.840 -0.258 0.000 0.810 304 L CB 1.183 43.180 42.059 -0.104 0.000 1.193 304 L HN 0.278 nan 8.230 nan 0.000 0.425 305 V N 6.533 126.186 119.914 -0.435 0.000 2.385 305 V HA 0.431 4.549 4.120 -0.003 0.000 0.269 305 V C 0.710 176.763 176.094 -0.069 0.000 1.043 305 V CA -0.543 61.532 62.300 -0.375 0.000 0.906 305 V CB 0.654 32.207 31.823 -0.451 0.000 0.995 305 V HN 0.706 nan 8.190 nan 0.000 0.467 306 R N 2.890 123.434 120.500 0.073 0.000 2.528 306 R HA 0.637 4.975 4.340 -0.003 0.000 0.271 306 R C 0.505 176.849 176.300 0.073 0.000 1.056 306 R CA -0.372 55.770 56.100 0.070 0.000 1.117 306 R CB 0.856 31.213 30.300 0.096 0.000 1.085 306 R HN 0.830 nan 8.270 nan 0.000 0.530 307 A N 2.390 125.242 122.820 0.053 0.000 2.584 307 A HA -0.081 4.237 4.320 -0.003 0.000 0.239 307 A C 0.273 177.896 177.584 0.064 0.000 1.043 307 A CA 0.235 52.303 52.037 0.052 0.000 0.756 307 A CB -0.113 18.912 19.000 0.041 0.000 0.963 307 A HN 0.987 nan 8.150 nan 0.000 0.511 308 N N -0.065 118.675 118.700 0.066 0.000 2.850 308 N HA -0.135 4.604 4.740 -0.003 0.000 0.249 308 N C -0.369 175.188 175.510 0.079 0.000 1.060 308 N CA 1.607 54.699 53.050 0.069 0.000 0.825 308 N CB -1.218 37.303 38.487 0.057 0.000 1.132 308 N HN 0.918 nan 8.380 nan 0.000 0.564 309 E N 0.351 120.614 120.200 0.106 0.000 2.242 309 E HA 0.528 4.877 4.350 -0.003 0.000 0.275 309 E C 0.910 177.585 176.600 0.124 0.000 1.002 309 E CA -0.434 56.050 56.400 0.140 0.000 0.841 309 E CB 1.066 30.931 29.700 0.276 0.000 1.109 309 E HN 0.262 nan 8.360 nan 0.000 0.394 310 G N 1.792 110.635 108.800 0.071 0.000 2.448 310 G HA2 0.546 4.505 3.960 -0.003 0.000 0.285 310 G HA3 0.546 4.505 3.960 -0.003 0.000 0.285 310 G C -0.448 174.483 174.900 0.050 0.000 1.176 310 G CA -0.397 44.695 45.100 -0.013 0.000 0.852 310 G HN 0.390 nan 8.290 nan 0.000 0.530 311 I N 0.379 120.927 120.570 -0.037 0.000 2.569 311 I HA 0.352 4.521 4.170 -0.003 0.000 0.290 311 I C -0.847 175.207 176.117 -0.105 0.000 1.088 311 I CA -0.583 60.718 61.300 0.002 0.000 1.047 311 I CB 2.502 40.521 38.000 0.031 0.000 1.237 311 I HN 0.212 nan 8.210 nan 0.000 0.421 312 I N 5.002 125.501 120.570 -0.118 0.000 2.389 312 I HA 0.576 4.745 4.170 -0.003 0.000 0.288 312 I C 0.020 176.070 176.117 -0.112 0.000 0.999 312 I CA -0.420 60.791 61.300 -0.147 0.000 1.129 312 I CB 1.923 39.776 38.000 -0.245 0.000 1.288 312 I HN 0.621 nan 8.210 nan 0.000 0.444 313 A N 4.321 127.096 122.820 -0.076 0.000 2.273 313 A HA 0.489 4.807 4.320 -0.003 0.000 0.320 313 A C 0.023 177.555 177.584 -0.087 0.000 1.358 313 A CA -0.398 51.598 52.037 -0.069 0.000 0.910 313 A CB 0.843 19.815 19.000 -0.046 0.000 1.159 313 A HN 0.608 nan 8.150 nan 0.000 0.526 314 S N 2.626 118.241 115.700 -0.141 0.000 2.423 314 S HA 0.049 4.517 4.470 -0.003 0.000 0.302 314 S C 1.435 175.912 174.600 -0.204 0.000 1.143 314 S CA -0.373 57.699 58.200 -0.212 0.000 1.080 314 S CB -0.262 62.624 63.200 -0.524 0.000 1.081 314 S HN 0.798 nan 8.310 nan 0.000 0.522 315 N N 5.031 123.658 118.700 -0.122 0.000 2.309 315 N HA -0.209 4.529 4.740 -0.003 0.000 0.182 315 N C 1.508 176.964 175.510 -0.090 0.000 1.018 315 N CA 0.963 53.959 53.050 -0.091 0.000 0.876 315 N CB -0.441 38.019 38.487 -0.046 0.000 0.972 315 N HN 0.805 nan 8.380 nan 0.000 0.434 316 Q N 0.654 120.378 119.800 -0.126 0.000 2.020 316 Q HA -0.122 4.217 4.340 -0.003 0.000 0.202 316 Q C 2.057 177.964 176.000 -0.156 0.000 0.982 316 Q CA 1.858 57.598 55.803 -0.106 0.000 0.838 316 Q CB -0.174 28.540 28.738 -0.040 0.000 0.899 316 Q HN 0.381 nan 8.270 nan 0.000 0.423 317 S N -0.414 115.056 115.700 -0.384 0.000 2.370 317 S HA -0.169 4.300 4.470 -0.003 0.000 0.226 317 S C 1.965 176.515 174.600 -0.083 0.000 1.033 317 S CA 1.287 59.295 58.200 -0.319 0.000 1.011 317 S CB -0.457 62.369 63.200 -0.623 0.000 0.852 317 S HN 0.557 nan 8.310 nan 0.000 0.457 318 A N 1.810 124.590 122.820 -0.066 0.000 1.940 318 A HA -0.101 4.217 4.320 -0.003 0.000 0.219 318 A C 1.911 179.667 177.584 0.286 0.000 1.176 318 A CA 1.786 53.879 52.037 0.092 0.000 0.631 318 A CB -0.813 18.180 19.000 -0.010 0.000 0.814 318 A HN 0.610 nan 8.150 nan 0.000 0.446 319 N N -0.528 118.272 118.700 0.166 0.000 2.512 319 N HA -0.037 4.701 4.740 -0.003 0.000 0.183 319 N C 0.899 176.443 175.510 0.057 0.000 1.073 319 N CA 0.529 53.649 53.050 0.116 0.000 0.911 319 N CB -0.036 38.435 38.487 -0.026 0.000 0.964 319 N HN 0.294 nan 8.380 nan 0.000 0.447 320 R N 0.275 120.834 120.500 0.097 0.000 2.546 320 R HA 0.129 4.467 4.340 -0.003 0.000 0.320 320 R C -0.423 175.960 176.300 0.139 0.000 1.021 320 R CA -0.285 55.864 56.100 0.083 0.000 1.088 320 R CB -0.275 30.040 30.300 0.024 0.000 1.278 320 R HN 0.070 nan 8.270 nan 0.000 0.557 321 D N 1.620 122.146 120.400 0.209 0.000 2.346 321 D HA 0.002 4.640 4.640 -0.003 0.000 0.260 321 D C 0.432 176.779 176.300 0.079 0.000 1.252 321 D CA 0.154 54.228 54.000 0.124 0.000 0.895 321 D CB 1.015 41.882 40.800 0.112 0.000 1.097 321 D HN -0.040 nan 8.370 nan 0.000 0.489 322 E N 2.427 122.654 120.200 0.045 0.000 2.209 322 E HA -0.201 4.147 4.350 -0.003 0.000 0.196 322 E C 1.425 178.004 176.600 -0.035 0.000 0.993 322 E CA 0.824 57.233 56.400 0.015 0.000 0.819 322 E CB -0.009 29.698 29.700 0.011 0.000 0.745 322 E HN 0.666 nan 8.360 nan 0.000 0.477 323 E N -0.120 120.045 120.200 -0.058 0.000 2.274 323 E HA -0.089 4.259 4.350 -0.003 0.000 0.194 323 E C 1.188 177.678 176.600 -0.184 0.000 0.996 323 E CA 0.672 57.015 56.400 -0.096 0.000 0.840 323 E CB 0.358 30.013 29.700 -0.076 0.000 0.772 323 E HN 0.140 nan 8.360 nan 0.000 0.491 324 V N -0.332 119.412 119.914 -0.285 0.000 2.911 324 V HA 0.099 4.217 4.120 -0.003 0.000 0.237 324 V C -0.033 175.655 176.094 -0.676 0.000 1.156 324 V CA 0.392 62.337 62.300 -0.592 0.000 1.180 324 V CB 0.231 31.472 31.823 -0.969 0.000 0.932 324 V HN 0.068 nan 8.190 nan 0.000 0.483 325 F N 1.477 121.354 119.950 -0.121 0.000 2.347 325 F HA 0.461 4.987 4.527 -0.002 0.000 0.366 325 F C 0.352 176.073 175.800 -0.132 0.000 1.107 325 F CA -1.136 56.776 58.000 -0.146 0.000 1.058 325 F CB 0.567 39.482 39.000 -0.141 0.000 1.236 325 F HN 0.024 nan 8.300 nan 0.000 0.456 326 E N 3.129 123.325 120.200 -0.008 0.000 2.414 326 E HA -0.001 4.347 4.350 -0.003 0.000 0.263 326 E C -0.085 176.495 176.600 -0.033 0.000 1.000 326 E CA 0.145 56.524 56.400 -0.035 0.000 0.914 326 E CB 0.073 29.737 29.700 -0.061 0.000 0.948 326 E HN 0.768 nan 8.360 nan 0.000 0.444 327 N N 3.742 122.429 118.700 -0.021 0.000 2.696 327 N HA -0.151 4.587 4.740 -0.003 0.000 0.256 327 N C -2.131 173.371 175.510 -0.012 0.000 1.031 327 N CA 0.174 53.212 53.050 -0.020 0.000 0.730 327 N CB -0.363 38.099 38.487 -0.041 0.000 0.894 327 N HN 0.533 nan 8.380 nan 0.000 0.544 328 P HA -0.123 nan 4.420 nan 0.000 0.223 328 P C 0.178 177.497 177.300 0.033 0.000 1.151 328 P CA 1.158 64.275 63.100 0.029 0.000 0.787 328 P CB 0.256 32.001 31.700 0.074 0.000 0.788 329 D N -0.361 120.069 120.400 0.050 0.000 2.328 329 D HA 0.020 4.658 4.640 -0.003 0.000 0.221 329 D C 0.609 177.041 176.300 0.220 0.000 1.072 329 D CA 0.297 54.356 54.000 0.100 0.000 0.850 329 D CB 0.054 40.888 40.800 0.056 0.000 0.922 329 D HN 0.368 nan 8.370 nan 0.000 0.516 330 E N 0.611 120.880 120.200 0.115 0.000 2.229 330 E HA 0.097 4.446 4.350 -0.003 0.000 0.283 330 E C -0.894 175.668 176.600 -0.062 0.000 1.030 330 E CA -0.572 55.845 56.400 0.027 0.000 0.836 330 E CB 0.656 30.322 29.700 -0.056 0.000 1.068 330 E HN -0.122 nan 8.360 nan 0.000 0.401 331 F N 5.524 125.242 119.950 -0.388 0.000 2.444 331 F HA 0.271 4.796 4.527 -0.003 0.000 0.360 331 F C -0.480 175.075 175.800 -0.409 0.000 1.106 331 F CA -0.321 57.295 58.000 -0.639 0.000 1.170 331 F CB 0.495 38.870 39.000 -1.042 0.000 1.113 331 F HN 0.363 nan 8.300 nan 0.000 0.521 332 N N 7.029 125.285 118.700 -0.740 0.000 2.558 332 N HA 0.135 4.873 4.740 -0.003 0.000 0.285 332 N C 0.370 175.605 175.510 -0.458 0.000 1.112 332 N CA -0.629 52.165 53.050 -0.427 0.000 0.857 332 N CB 1.108 39.414 38.487 -0.301 0.000 1.376 332 N HN 0.779 nan 8.380 nan 0.000 0.526 333 M N 1.283 120.739 119.600 -0.240 0.000 2.358 333 M HA 0.032 4.510 4.480 -0.003 0.000 0.264 333 M C -0.288 176.026 176.300 0.023 0.000 1.064 333 M CA 1.510 56.789 55.300 -0.035 0.000 1.093 333 M CB -0.373 32.381 32.600 0.258 0.000 1.401 333 M HN 0.281 nan 8.290 nan 0.000 0.440 334 N N 0.890 119.572 118.700 -0.031 0.000 2.276 334 N HA 0.154 4.893 4.740 -0.003 0.000 0.212 334 N C -0.105 175.361 175.510 -0.074 0.000 1.127 334 N CA -0.360 52.687 53.050 -0.005 0.000 0.834 334 N CB 0.158 38.642 38.487 -0.004 0.000 1.014 334 N HN 0.312 nan 8.380 nan 0.000 0.491 335 R N 2.270 122.651 120.500 -0.197 0.000 2.538 335 R HA -0.099 4.239 4.340 -0.003 0.000 0.273 335 R C -0.004 176.078 176.300 -0.362 0.000 0.967 335 R CA 0.452 56.296 56.100 -0.426 0.000 1.101 335 R CB 0.406 30.171 30.300 -0.892 0.000 0.908 335 R HN 0.045 nan 8.270 nan 0.000 0.411 336 K N 5.275 125.504 120.400 -0.285 0.000 2.273 336 K HA 0.052 4.370 4.320 -0.003 0.000 0.287 336 K C -1.112 175.387 176.600 -0.168 0.000 1.089 336 K CA -0.384 55.828 56.287 -0.124 0.000 0.909 336 K CB 0.446 32.903 32.500 -0.072 0.000 1.123 336 K HN 0.411 nan 8.250 nan 0.000 0.473 337 W N 5.891 127.216 121.300 0.042 0.000 2.272 337 W HA 0.193 4.852 4.660 -0.002 0.000 0.318 337 W C -1.399 175.151 176.519 0.050 0.000 1.255 337 W CA -1.277 56.118 57.345 0.084 0.000 1.200 337 W CB 0.346 29.858 29.460 0.088 0.000 1.170 337 W HN 0.535 nan 8.180 nan 0.000 0.549 338 P HA 0.230 nan 4.420 nan 0.000 0.282 338 P C -1.858 175.508 177.300 0.110 0.000 1.287 338 P CA -0.959 62.182 63.100 0.068 0.000 0.792 338 P CB 0.514 32.140 31.700 -0.124 0.000 1.163 339 P HA -0.026 nan 4.420 nan 0.000 0.223 339 P C 0.125 177.466 177.300 0.068 0.000 1.151 339 P CA 1.092 64.228 63.100 0.059 0.000 0.787 339 P CB 0.133 31.851 31.700 0.030 0.000 0.788 340 Q N 1.073 120.867 119.800 -0.009 0.000 2.304 340 Q HA 0.158 4.496 4.340 -0.003 0.000 0.260 340 Q C -0.148 175.949 176.000 0.162 0.000 0.965 340 Q CA 0.208 56.007 55.803 -0.008 0.000 0.898 340 Q CB -0.213 28.312 28.738 -0.356 0.000 1.196 340 Q HN 0.064 nan 8.270 nan 0.000 0.402 341 D N 4.355 124.937 120.400 0.303 0.000 2.424 341 D HA 0.081 4.719 4.640 -0.003 0.000 0.244 341 D C -2.129 174.507 176.300 0.559 0.000 1.134 341 D CA -1.290 52.940 54.000 0.383 0.000 0.881 341 D CB 0.299 41.348 40.800 0.415 0.000 1.191 341 D HN 0.303 nan 8.370 nan 0.000 0.445 342 P HA 0.066 nan 4.420 nan 0.000 0.272 342 P C 0.058 177.559 177.300 0.335 0.000 1.223 342 P CA -0.124 63.262 63.100 0.477 0.000 0.784 342 P CB 0.832 32.689 31.700 0.262 0.000 0.923 343 L N 1.392 122.766 121.223 0.251 0.000 3.017 343 L HA 0.246 4.585 4.340 -0.003 0.000 0.255 343 L C 2.197 179.124 176.870 0.095 0.000 1.247 343 L CA -0.043 54.900 54.840 0.172 0.000 1.038 343 L CB -0.242 41.844 42.059 0.044 0.000 1.380 343 L HN 0.484 nan 8.230 nan 0.000 0.548 344 G N 0.259 109.099 108.800 0.066 0.000 2.462 344 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.220 344 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.220 344 G C 0.939 175.612 174.900 -0.379 0.000 1.121 344 G CA 0.734 45.738 45.100 -0.159 0.000 0.758 344 G HN 0.348 nan 8.290 nan 0.000 0.559 345 F N 0.897 120.879 119.950 0.053 0.000 2.647 345 F HA 0.442 4.968 4.527 -0.003 0.000 0.300 345 F C 1.579 177.416 175.800 0.062 0.000 1.106 345 F CA 0.077 58.099 58.000 0.037 0.000 1.313 345 F CB 0.544 39.546 39.000 0.003 0.000 1.007 345 F HN 0.378 nan 8.300 nan 0.000 0.536 346 G N 1.051 109.959 108.800 0.180 0.000 2.593 346 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.237 346 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.237 346 G C -1.081 174.006 174.900 0.312 0.000 1.312 346 G CA -0.356 44.856 45.100 0.188 0.000 0.896 346 G HN 0.195 nan 8.290 nan 0.000 0.574 347 F N -0.295 119.693 119.950 0.063 0.000 2.725 347 F HA 0.613 5.139 4.527 -0.002 0.000 0.309 347 F C 0.706 176.538 175.800 0.054 0.000 1.132 347 F CA 1.571 59.601 58.000 0.051 0.000 0.957 347 F CB 1.292 40.300 39.000 0.013 0.000 1.286 347 F HN 2.527 nan 8.300 nan 0.000 0.440 348 G N 3.771 112.289 108.800 -0.470 0.000 2.632 348 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.224 348 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.224 348 G C 0.074 174.912 174.900 -0.103 0.000 1.341 348 G CA 0.034 45.000 45.100 -0.223 0.000 0.880 348 G HN 0.686 nan 8.290 nan 0.000 0.566 349 D N -0.374 120.003 120.400 -0.038 0.000 2.218 349 D HA -0.044 4.594 4.640 -0.003 0.000 0.204 349 D C 1.806 178.118 176.300 0.020 0.000 0.976 349 D CA 1.333 55.323 54.000 -0.017 0.000 0.853 349 D CB -0.172 40.621 40.800 -0.013 0.000 0.939 349 D HN 0.533 nan 8.370 nan 0.000 0.481 350 H N 0.204 119.291 119.070 0.029 0.000 2.547 350 H HA 0.076 4.630 4.556 -0.003 0.000 0.266 350 H C 0.731 176.116 175.328 0.094 0.000 0.988 350 H CA -0.109 55.978 56.048 0.064 0.000 1.147 350 H CB 0.371 30.108 29.762 -0.042 0.000 1.365 350 H HN 0.062 nan 8.280 nan 0.000 0.589 351 R N 1.234 121.818 120.500 0.139 0.000 2.538 351 R HA -0.090 4.248 4.340 -0.003 0.000 0.273 351 R C -0.007 176.353 176.300 0.099 0.000 0.967 351 R CA -0.012 56.154 56.100 0.110 0.000 1.101 351 R CB 0.095 30.410 30.300 0.026 0.000 0.908 351 R HN 0.238 nan 8.270 nan 0.000 0.411 352 C N 6.647 126.027 119.300 0.133 0.000 2.106 352 C HA -0.107 4.352 4.460 -0.003 0.000 0.402 352 C C 2.260 177.239 174.990 -0.020 0.000 1.548 352 C CA 0.072 59.158 59.018 0.113 0.000 1.432 352 C CB -1.653 26.252 27.740 0.276 0.000 2.584 352 C HN 0.974 nan 8.230 nan 0.000 0.604 353 I N 4.970 125.513 120.570 -0.045 0.000 2.423 353 I HA -0.146 4.022 4.170 -0.003 0.000 0.254 353 I C 2.005 177.948 176.117 -0.290 0.000 1.151 353 I CA 2.009 63.203 61.300 -0.177 0.000 1.421 353 I CB 0.096 37.944 38.000 -0.253 0.000 1.079 353 I HN 0.883 nan 8.210 nan 0.000 0.431 354 A N -0.356 122.305 122.820 -0.266 0.000 2.460 354 A HA 0.028 4.347 4.320 -0.003 0.000 0.258 354 A C 1.859 179.356 177.584 -0.145 0.000 1.300 354 A CA -0.019 51.922 52.037 -0.160 0.000 0.913 354 A CB -0.415 18.522 19.000 -0.104 0.000 1.031 354 A HN 0.545 nan 8.150 nan 0.000 0.512 355 E N 0.153 120.132 120.200 -0.369 0.000 2.070 355 E HA -0.281 4.067 4.350 -0.003 0.000 0.197 355 E C 1.413 177.624 176.600 -0.649 0.000 1.004 355 E CA 1.728 57.633 56.400 -0.824 0.000 0.805 355 E CB -0.239 28.907 29.700 -0.924 0.000 0.744 355 E HN 0.766 nan 8.360 nan 0.000 0.451 356 H N 0.015 118.974 119.070 -0.185 0.000 2.357 356 H HA -0.122 4.432 4.556 -0.003 0.000 0.301 356 H C 2.308 177.619 175.328 -0.027 0.000 1.082 356 H CA 1.307 57.295 56.048 -0.100 0.000 1.342 356 H CB -0.475 29.268 29.762 -0.031 0.000 1.389 356 H HN 0.248 nan 8.280 nan 0.000 0.511 357 L N 1.229 122.538 121.223 0.143 0.000 2.017 357 L HA -0.058 4.280 4.340 -0.003 0.000 0.208 357 L C 2.577 179.511 176.870 0.107 0.000 1.073 357 L CA 1.877 56.812 54.840 0.159 0.000 0.745 357 L CB -0.896 41.330 42.059 0.277 0.000 0.894 357 L HN 0.178 nan 8.230 nan 0.000 0.432 358 A N -0.551 122.313 122.820 0.074 0.000 1.877 358 A HA -0.241 4.077 4.320 -0.003 0.000 0.216 358 A C 2.345 180.002 177.584 0.122 0.000 1.186 358 A CA 2.059 54.172 52.037 0.128 0.000 0.620 358 A CB -0.571 18.585 19.000 0.260 0.000 0.822 358 A HN 0.523 nan 8.150 nan 0.000 0.443 359 K N -0.452 119.958 120.400 0.017 0.000 2.147 359 K HA -0.042 4.276 4.320 -0.003 0.000 0.205 359 K C 2.264 178.926 176.600 0.102 0.000 1.049 359 K CA 1.006 57.332 56.287 0.065 0.000 0.936 359 K CB -0.282 32.198 32.500 -0.035 0.000 0.722 359 K HN 0.461 nan 8.250 nan 0.000 0.446 360 A N 1.684 124.554 122.820 0.084 0.000 1.898 360 A HA -0.181 4.137 4.320 -0.003 0.000 0.216 360 A C 1.881 179.517 177.584 0.086 0.000 1.181 360 A CA 1.302 53.390 52.037 0.086 0.000 0.620 360 A CB -0.288 18.758 19.000 0.077 0.000 0.819 360 A HN 0.272 nan 8.150 nan 0.000 0.442 361 E N -0.059 120.191 120.200 0.083 0.000 2.051 361 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 361 E C 1.970 178.620 176.600 0.083 0.000 0.991 361 E CA 1.293 57.725 56.400 0.053 0.000 0.799 361 E CB -0.335 29.389 29.700 0.040 0.000 0.748 361 E HN 0.623 nan 8.360 nan 0.000 0.449 362 L N 0.918 122.241 121.223 0.167 0.000 2.046 362 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 362 L C 2.941 180.028 176.870 0.363 0.000 1.077 362 L CA 1.637 56.658 54.840 0.301 0.000 0.747 362 L CB -0.944 41.349 42.059 0.389 0.000 0.896 362 L HN 0.315 nan 8.230 nan 0.000 0.432 363 T N -4.447 110.270 114.554 0.272 0.000 2.746 363 T HA -0.175 4.173 4.350 -0.003 0.000 0.267 363 T C 1.818 176.636 174.700 0.197 0.000 1.039 363 T CA 1.734 63.994 62.100 0.266 0.000 1.142 363 T CB -0.761 68.216 68.868 0.183 0.000 0.866 363 T HN 0.198 nan 8.240 nan 0.000 0.444 364 T N 1.838 116.463 114.554 0.119 0.000 2.708 364 T HA -0.051 4.298 4.350 -0.003 0.000 0.266 364 T C 2.146 176.868 174.700 0.037 0.000 1.037 364 T CA 1.274 63.411 62.100 0.062 0.000 1.146 364 T CB -0.676 68.205 68.868 0.022 0.000 0.865 364 T HN 0.242 nan 8.240 nan 0.000 0.435 365 V N 0.620 120.531 119.914 -0.005 0.000 2.287 365 V HA -0.135 3.984 4.120 -0.003 0.000 0.248 365 V C 1.989 177.943 176.094 -0.233 0.000 1.053 365 V CA 1.731 63.950 62.300 -0.134 0.000 1.027 365 V CB -0.663 30.963 31.823 -0.328 0.000 0.646 365 V HN 0.488 nan 8.190 nan 0.000 0.447 366 F N 0.422 120.499 119.950 0.212 0.000 2.780 366 F HA -0.014 4.511 4.527 -0.002 0.000 0.299 366 F C 2.294 178.188 175.800 0.156 0.000 1.146 366 F CA 0.801 58.930 58.000 0.214 0.000 1.428 366 F CB -0.133 39.044 39.000 0.295 0.000 1.115 366 F HN 0.259 nan 8.300 nan 0.000 0.583 367 S N -2.489 113.340 115.700 0.214 0.000 2.556 367 S HA 0.067 4.535 4.470 -0.003 0.000 0.216 367 S C 1.253 175.897 174.600 0.073 0.000 0.970 367 S CA 0.528 58.813 58.200 0.143 0.000 0.912 367 S CB -0.167 63.104 63.200 0.118 0.000 0.790 367 S HN 0.166 nan 8.310 nan 0.000 0.504 368 T N 1.523 116.093 114.554 0.027 0.000 3.058 368 T HA 0.270 4.618 4.350 -0.003 0.000 0.247 368 T C 1.352 175.966 174.700 -0.143 0.000 0.987 368 T CA 0.270 62.339 62.100 -0.053 0.000 1.062 368 T CB -0.368 68.462 68.868 -0.063 0.000 1.048 368 T HN 0.215 nan 8.240 nan 0.000 0.468 369 L N 1.199 122.298 121.223 -0.206 0.000 2.013 369 L HA -0.092 4.246 4.340 -0.003 0.000 0.212 369 L C 1.648 178.256 176.870 -0.437 0.000 1.073 369 L CA 2.014 56.588 54.840 -0.444 0.000 0.753 369 L CB -0.735 40.950 42.059 -0.623 0.000 0.890 369 L HN 0.334 nan 8.230 nan 0.000 0.432 370 Y N -1.478 118.789 120.300 -0.056 0.000 2.482 370 Y HA 0.061 4.610 4.550 -0.003 0.000 0.270 370 Y C 2.385 178.260 175.900 -0.041 0.000 1.152 370 Y CA 0.098 58.189 58.100 -0.015 0.000 1.292 370 Y CB -0.144 38.322 38.460 0.010 0.000 1.070 370 Y HN 0.258 nan 8.280 nan 0.000 0.528 371 Q N 0.352 120.164 119.800 0.020 0.000 2.096 371 Q HA -0.132 4.207 4.340 -0.003 0.000 0.197 371 Q C 2.029 177.945 176.000 -0.140 0.000 0.964 371 Q CA 1.016 56.798 55.803 -0.036 0.000 0.838 371 Q CB -0.097 28.619 28.738 -0.036 0.000 0.906 371 Q HN 0.307 nan 8.270 nan 0.000 0.444 372 K N 0.255 120.474 120.400 -0.302 0.000 2.025 372 K HA -0.044 4.275 4.320 -0.003 0.000 0.207 372 K C 0.123 176.343 176.600 -0.632 0.000 1.049 372 K CA 1.008 56.937 56.287 -0.597 0.000 0.933 372 K CB 0.086 31.987 32.500 -0.999 0.000 0.714 372 K HN 0.043 nan 8.250 nan 0.000 0.438 373 F N 0.851 120.699 119.950 -0.170 0.000 2.449 373 F HA 0.298 4.824 4.527 -0.003 0.000 0.344 373 F C -1.824 173.974 175.800 -0.003 0.000 1.180 373 F CA -2.128 55.803 58.000 -0.115 0.000 1.209 373 F CB 1.675 40.526 39.000 -0.248 0.000 1.440 373 F HN 0.035 nan 8.300 nan 0.000 0.526 374 P HA -0.113 nan 4.420 nan 0.000 0.226 374 P C 0.240 177.661 177.300 0.203 0.000 1.153 374 P CA 1.276 64.490 63.100 0.192 0.000 0.777 374 P CB 0.337 32.105 31.700 0.114 0.000 0.794 375 D N -0.511 120.008 120.400 0.197 0.000 2.463 375 D HA 0.108 4.746 4.640 -0.003 0.000 0.224 375 D C 0.556 176.953 176.300 0.161 0.000 1.174 375 D CA -0.471 53.621 54.000 0.154 0.000 0.829 375 D CB 0.103 40.970 40.800 0.112 0.000 0.993 375 D HN 0.136 nan 8.370 nan 0.000 0.497 376 L N 1.629 122.978 121.223 0.211 0.000 2.540 376 L HA 0.032 4.371 4.340 -0.003 0.000 0.276 376 L C -0.148 176.813 176.870 0.152 0.000 1.212 376 L CA 0.723 55.655 54.840 0.154 0.000 0.893 376 L CB 0.195 42.297 42.059 0.070 0.000 1.138 376 L HN -0.269 nan 8.230 nan 0.000 0.491 377 K N 4.135 124.586 120.400 0.085 0.000 2.498 377 K HA 0.396 4.715 4.320 -0.003 0.000 0.254 377 K C -1.343 175.276 176.600 0.032 0.000 0.933 377 K CA -0.790 55.533 56.287 0.060 0.000 0.806 377 K CB 2.039 34.556 32.500 0.029 0.000 1.301 377 K HN 0.336 nan 8.250 nan 0.000 0.432 378 V N 2.076 122.009 119.914 0.031 0.000 2.521 378 V HA 0.053 4.172 4.120 -0.003 0.000 0.286 378 V C 1.197 177.286 176.094 -0.009 0.000 1.034 378 V CA 0.229 62.534 62.300 0.009 0.000 1.045 378 V CB 0.919 32.746 31.823 0.008 0.000 0.974 378 V HN 0.915 nan 8.190 nan 0.000 0.480 379 A N 5.005 127.812 122.820 -0.022 0.000 2.379 379 A HA 0.503 4.821 4.320 -0.003 0.000 0.236 379 A C 0.448 178.015 177.584 -0.030 0.000 1.272 379 A CA 0.283 52.300 52.037 -0.033 0.000 0.886 379 A CB -0.128 18.842 19.000 -0.050 0.000 0.962 379 A HN 0.955 nan 8.150 nan 0.000 0.504 380 V N -4.572 115.327 119.914 -0.024 0.000 3.074 380 V HA 0.689 4.808 4.120 -0.003 0.000 0.314 380 V C -3.241 172.845 176.094 -0.013 0.000 1.117 380 V CA -2.898 59.390 62.300 -0.020 0.000 1.014 380 V CB 1.195 33.004 31.823 -0.023 0.000 1.057 380 V HN 0.043 nan 8.190 nan 0.000 0.438 381 P HA 0.314 nan 4.420 nan 0.000 0.268 381 P C 0.972 178.276 177.300 0.007 0.000 1.205 381 P CA -0.097 63.004 63.100 0.000 0.000 0.771 381 P CB 0.549 32.252 31.700 0.004 0.000 0.858 382 L N 1.796 123.025 121.223 0.011 0.000 2.131 382 L HA -0.126 4.212 4.340 -0.003 0.000 0.210 382 L C 2.410 179.318 176.870 0.063 0.000 1.092 382 L CA 1.816 56.670 54.840 0.024 0.000 0.759 382 L CB -1.069 41.000 42.059 0.016 0.000 0.903 382 L HN 0.592 nan 8.230 nan 0.000 0.435 383 G N -0.516 108.317 108.800 0.056 0.000 2.625 383 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.214 383 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.214 383 G C 1.415 176.364 174.900 0.083 0.000 1.132 383 G CA 0.353 45.498 45.100 0.076 0.000 0.782 383 G HN 0.133 nan 8.290 nan 0.000 0.538 384 K N 0.013 120.444 120.400 0.053 0.000 2.414 384 K HA 0.333 4.652 4.320 -0.003 0.000 0.204 384 K C 0.629 177.234 176.600 0.009 0.000 1.026 384 K CA -0.784 55.525 56.287 0.036 0.000 1.108 384 K CB 0.254 32.763 32.500 0.014 0.000 0.855 384 K HN 0.293 nan 8.250 nan 0.000 0.517 385 I N 2.203 122.767 120.570 -0.011 0.000 2.775 385 I HA -0.148 4.021 4.170 -0.003 0.000 0.290 385 I C 0.722 176.732 176.117 -0.178 0.000 1.203 385 I CA 0.017 61.212 61.300 -0.174 0.000 1.433 385 I CB 0.172 37.947 38.000 -0.376 0.000 1.354 385 I HN 0.013 nan 8.210 nan 0.000 0.579 386 N N 6.620 125.202 118.700 -0.197 0.000 2.555 386 N HA 0.136 4.875 4.740 -0.003 0.000 0.244 386 N C -0.934 174.476 175.510 -0.166 0.000 1.114 386 N CA -0.060 52.927 53.050 -0.105 0.000 0.963 386 N CB -0.014 38.434 38.487 -0.066 0.000 1.276 386 N HN 0.227 nan 8.380 nan 0.000 0.510 387 Y N 0.313 120.609 120.300 -0.008 0.000 2.299 387 Y HA 0.109 4.657 4.550 -0.002 0.000 0.335 387 Y C 1.763 177.655 175.900 -0.014 0.000 1.287 387 Y CA -0.460 57.632 58.100 -0.013 0.000 1.424 387 Y CB 0.347 38.801 38.460 -0.010 0.000 1.326 387 Y HN 0.336 nan 8.280 nan 0.000 0.567 388 T N 0.157 114.805 114.554 0.157 0.000 2.855 388 T HA 0.160 4.508 4.350 -0.003 0.000 0.322 388 T C -2.481 172.262 174.700 0.072 0.000 1.088 388 T CA -1.556 60.590 62.100 0.078 0.000 1.104 388 T CB 0.236 69.135 68.868 0.051 0.000 0.996 388 T HN 0.264 nan 8.240 nan 0.000 0.549 389 P HA 0.132 nan 4.420 nan 0.000 0.267 389 P C 0.966 178.271 177.300 0.007 0.000 1.200 389 P CA -0.295 62.817 63.100 0.019 0.000 0.772 389 P CB 0.299 32.000 31.700 0.002 0.000 0.855 390 L N 1.583 122.804 121.223 -0.003 0.000 2.353 390 L HA -0.142 4.196 4.340 -0.003 0.000 0.220 390 L C 1.691 178.543 176.870 -0.030 0.000 1.133 390 L CA 1.188 56.017 54.840 -0.019 0.000 0.798 390 L CB -0.810 41.233 42.059 -0.027 0.000 0.922 390 L HN 0.506 nan 8.230 nan 0.000 0.445 391 N N -0.292 118.388 118.700 -0.034 0.000 2.383 391 N HA -0.029 4.710 4.740 -0.003 0.000 0.192 391 N C 0.530 176.000 175.510 -0.066 0.000 1.141 391 N CA 0.151 53.167 53.050 -0.056 0.000 0.851 391 N CB 0.203 38.657 38.487 -0.055 0.000 0.976 391 N HN 0.160 nan 8.380 nan 0.000 0.465 392 R N 0.137 120.612 120.500 -0.042 0.000 2.875 392 R HA 0.324 4.662 4.340 -0.003 0.000 0.251 392 R C -0.475 175.814 176.300 -0.019 0.000 1.123 392 R CA -0.739 55.339 56.100 -0.037 0.000 1.064 392 R CB 0.222 30.509 30.300 -0.022 0.000 1.205 392 R HN 0.093 nan 8.270 nan 0.000 0.503 393 D N 0.643 121.036 120.400 -0.012 0.000 2.419 393 D HA -0.043 4.595 4.640 -0.003 0.000 0.236 393 D C -0.016 176.297 176.300 0.022 0.000 1.165 393 D CA 0.165 54.171 54.000 0.009 0.000 0.882 393 D CB 0.955 41.756 40.800 0.002 0.000 1.201 393 D HN 0.020 nan 8.370 nan 0.000 0.443 394 V N 1.172 121.108 119.914 0.038 0.000 2.763 394 V HA 0.472 4.590 4.120 -0.003 0.000 0.306 394 V C 0.681 176.802 176.094 0.045 0.000 1.059 394 V CA 1.113 63.443 62.300 0.050 0.000 1.138 394 V CB 0.551 32.417 31.823 0.071 0.000 0.940 394 V HN 0.724 nan 8.190 nan 0.000 0.489 395 G N 5.451 114.298 108.800 0.079 0.000 2.349 395 G HA2 0.452 4.410 3.960 -0.003 0.000 0.294 395 G HA3 0.452 4.410 3.960 -0.003 0.000 0.294 395 G C -1.772 173.178 174.900 0.083 0.000 1.380 395 G CA -0.730 44.403 45.100 0.055 0.000 0.811 395 G HN 0.754 nan 8.290 nan 0.000 0.519 396 I N 0.601 121.170 120.570 -0.002 0.000 2.498 396 I HA 0.296 4.464 4.170 -0.003 0.000 0.290 396 I C 0.873 176.955 176.117 -0.059 0.000 1.032 396 I CA -0.867 60.380 61.300 -0.088 0.000 1.073 396 I CB 2.337 40.232 38.000 -0.175 0.000 1.251 396 I HN 0.282 nan 8.210 nan 0.000 0.426 397 V N 3.512 123.388 119.914 -0.063 0.000 2.379 397 V HA -0.032 4.086 4.120 -0.003 0.000 0.243 397 V C 0.428 176.496 176.094 -0.044 0.000 1.035 397 V CA 1.351 63.628 62.300 -0.039 0.000 1.035 397 V CB -0.448 31.358 31.823 -0.028 0.000 0.673 397 V HN 0.904 nan 8.190 nan 0.000 0.457 398 D N -1.093 119.270 120.400 -0.062 0.000 2.602 398 D HA 0.425 5.063 4.640 -0.003 0.000 0.236 398 D C -1.530 174.730 176.300 -0.068 0.000 1.209 398 D CA -0.568 53.403 54.000 -0.049 0.000 0.831 398 D CB 2.980 43.758 40.800 -0.037 0.000 1.478 398 D HN 0.032 nan 8.370 nan 0.000 0.438 399 L N 0.959 122.154 121.223 -0.046 0.000 2.563 399 L HA 0.352 4.690 4.340 -0.003 0.000 0.259 399 L C -2.930 173.924 176.870 -0.027 0.000 1.034 399 L CA -1.254 53.557 54.840 -0.049 0.000 0.899 399 L CB 1.708 43.744 42.059 -0.038 0.000 1.159 399 L HN 0.129 nan 8.230 nan 0.000 0.456 400 P HA 0.222 nan 4.420 nan 0.000 0.264 400 P C -0.999 176.287 177.300 -0.023 0.000 1.193 400 P CA 0.155 63.239 63.100 -0.027 0.000 0.763 400 P CB 0.835 32.514 31.700 -0.034 0.000 0.810 401 V N 1.458 121.361 119.914 -0.018 0.000 3.007 401 V HA 0.798 4.916 4.120 -0.003 0.000 0.311 401 V C -0.425 175.634 176.094 -0.058 0.000 1.120 401 V CA -1.265 61.028 62.300 -0.012 0.000 0.980 401 V CB 1.944 33.777 31.823 0.017 0.000 1.033 401 V HN 0.411 nan 8.190 nan 0.000 0.429 402 I N 0.855 121.372 120.570 -0.089 0.000 2.957 402 I HA 1.059 5.227 4.170 -0.003 0.000 0.310 402 I C -0.553 175.475 176.117 -0.149 0.000 1.063 402 I CA -0.953 60.192 61.300 -0.258 0.000 1.033 402 I CB 1.912 39.775 38.000 -0.228 0.000 1.230 402 I HN 0.985 nan 8.210 nan 0.000 0.447 403 F N 0.000 119.822 119.950 -0.213 0.000 2.286 403 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 403 F CA 0.000 57.863 58.000 -0.228 0.000 1.383 403 F CB 0.000 38.632 39.000 -0.614 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574