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 1w8x_1_L DATA FIRST_RESID 6 DATA SEQUENCE QLTPAQQAAL RNQQAMAANL QARQIVLQQS YPVIQQVETQ TFDPANRSVF DATA SEQUENCE DVTPANVGIV KGFLVKVTAA ITNNHATEAV ALTDFGPANL VQRVIYYDPD DATA SEQUENCE NQRHTETSGW HLHFVNTAKQ GAPFLSSMVT DSPIKYGDVM NVIDAPATIA DATA SEQUENCE AGATGELTMY YWVPLAYSET DLTGAVLANV PQSKQRLKLE FANNNTAFAA DATA SEQUENCE VGANPLEAIY QGAGAADCEF EEISYTVYQS YLDQLPVGQN GYILPLIDLS DATA SEQUENCE TLYNLENSAQ AGLTPNVDFV VQYANLYRYL STIAVFDNGG SFNAGTDINY DATA SEQUENCE LSQRTANFSD TRKLDPKTWA AQTRRRIATD FPKGVYYCDN RDKPIYTLQY DATA SEQUENCE GNVGFVVNPK TVNQNARLLM GYEYFTSRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.001 176.000 0.001 0.000 1.003 6 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 6 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 7 L N -1.828 119.396 121.223 0.001 0.000 2.299 7 L HA -0.242 4.098 4.340 0.000 0.000 0.474 7 L C 0.470 177.341 176.870 0.001 0.000 0.727 7 L CA 1.631 56.471 54.840 0.001 0.000 2.891 7 L CB -2.228 39.831 42.059 0.001 0.000 0.888 7 L HN 0.978 nan 8.230 nan 0.000 0.680 8 T N -2.104 112.451 114.554 0.001 0.000 2.274 8 T HA -0.233 4.117 4.350 0.000 0.000 0.767 8 T C -1.504 173.197 174.700 0.001 0.000 1.005 8 T CA 1.130 63.231 62.100 0.001 0.000 4.044 8 T CB -1.833 67.036 68.868 0.001 0.000 2.315 8 T HN 0.283 nan 8.240 nan 0.000 0.394 9 P HA -0.076 nan 4.420 nan 0.000 0.214 9 P C 1.467 178.767 177.300 0.001 0.000 1.163 9 P CA 2.586 65.687 63.100 0.001 0.000 0.883 9 P CB -0.609 31.092 31.700 0.001 0.000 0.788 10 A N 0.277 123.098 122.820 0.001 0.000 1.902 10 A HA -0.234 4.086 4.320 0.000 0.000 0.217 10 A C 2.398 179.983 177.584 0.001 0.000 1.181 10 A CA 1.868 53.906 52.037 0.002 0.000 0.623 10 A CB -1.500 17.501 19.000 0.002 0.000 0.818 10 A HN 0.247 nan 8.150 nan 0.000 0.443 11 Q N -0.650 119.151 119.800 0.001 0.000 2.167 11 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 11 Q C 2.275 178.275 176.000 0.000 0.000 0.970 11 Q CA 1.450 57.254 55.803 0.001 0.000 0.855 11 Q CB -0.233 28.506 28.738 0.001 0.000 0.911 11 Q HN 0.782 nan 8.270 nan 0.000 0.438 12 Q N 0.466 120.266 119.800 0.000 0.000 2.077 12 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 12 Q C 2.145 178.145 176.000 -0.000 0.000 0.989 12 Q CA 1.585 57.388 55.803 0.000 0.000 0.853 12 Q CB -0.295 28.443 28.738 0.000 0.000 0.907 12 Q HN 0.395 nan 8.270 nan 0.000 0.418 13 A N 0.811 123.631 122.820 -0.000 0.000 1.968 13 A HA 0.004 4.324 4.320 0.000 0.000 0.217 13 A C 2.252 179.835 177.584 -0.001 0.000 1.169 13 A CA 1.336 53.373 52.037 -0.000 0.000 0.638 13 A CB -0.569 18.431 19.000 0.001 0.000 0.812 13 A HN 0.388 nan 8.150 nan 0.000 0.446 14 A N -0.333 122.487 122.820 -0.001 0.000 1.897 14 A HA 0.083 4.403 4.320 0.000 0.000 0.215 14 A C 1.938 179.521 177.584 -0.002 0.000 1.181 14 A CA 1.485 53.521 52.037 -0.001 0.000 0.620 14 A CB -0.517 18.483 19.000 0.000 0.000 0.821 14 A HN 0.381 nan 8.150 nan 0.000 0.443 15 L N -0.136 121.086 121.223 -0.002 0.000 2.083 15 L HA -0.139 4.201 4.340 0.000 0.000 0.209 15 L C 2.594 179.462 176.870 -0.003 0.000 1.083 15 L CA 1.812 56.650 54.840 -0.002 0.000 0.752 15 L CB -0.724 41.334 42.059 -0.001 0.000 0.899 15 L HN 0.307 nan 8.230 nan 0.000 0.433 16 R N -0.612 119.886 120.500 -0.003 0.000 2.075 16 R HA -0.105 4.235 4.340 0.000 0.000 0.232 16 R C 2.086 178.381 176.300 -0.007 0.000 1.126 16 R CA 1.229 57.326 56.100 -0.004 0.000 0.963 16 R CB -0.467 29.831 30.300 -0.004 0.000 0.858 16 R HN 0.391 nan 8.270 nan 0.000 0.435 17 N N 1.053 119.749 118.700 -0.008 0.000 2.120 17 N HA -0.161 4.579 4.740 0.000 0.000 0.188 17 N C 1.718 177.220 175.510 -0.013 0.000 1.024 17 N CA 1.329 54.372 53.050 -0.012 0.000 0.852 17 N CB -0.188 38.292 38.487 -0.011 0.000 1.003 17 N HN 0.343 nan 8.380 nan 0.000 0.424 18 Q N 0.333 120.127 119.800 -0.009 0.000 2.167 18 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 18 Q C 1.825 177.820 176.000 -0.008 0.000 0.970 18 Q CA 0.907 56.705 55.803 -0.009 0.000 0.855 18 Q CB -0.110 28.625 28.738 -0.006 0.000 0.911 18 Q HN 0.533 nan 8.270 nan 0.000 0.438 19 Q N 0.021 119.816 119.800 -0.007 0.000 2.172 19 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 19 Q C 2.003 177.998 176.000 -0.009 0.000 0.964 19 Q CA 1.125 56.924 55.803 -0.006 0.000 0.855 19 Q CB -0.040 28.695 28.738 -0.004 0.000 0.918 19 Q HN 0.349 nan 8.270 nan 0.000 0.444 20 A N 0.554 123.368 122.820 -0.011 0.000 1.898 20 A HA -0.093 4.227 4.320 0.000 0.000 0.214 20 A C 2.040 179.612 177.584 -0.020 0.000 1.183 20 A CA 0.827 52.855 52.037 -0.015 0.000 0.622 20 A CB -0.200 18.790 19.000 -0.017 0.000 0.824 20 A HN 0.182 nan 8.150 nan 0.000 0.444 21 M N -0.110 119.477 119.600 -0.022 0.000 2.086 21 M HA -0.119 4.361 4.480 0.000 0.000 0.261 21 M C 2.516 178.804 176.300 -0.020 0.000 1.067 21 M CA 1.682 56.967 55.300 -0.026 0.000 1.116 21 M CB -1.432 31.154 32.600 -0.025 0.000 1.348 21 M HN 0.484 nan 8.290 nan 0.000 0.407 22 A N 0.084 122.895 122.820 -0.014 0.000 1.902 22 A HA 0.006 4.326 4.320 0.000 0.000 0.217 22 A C 2.417 179.996 177.584 -0.009 0.000 1.181 22 A CA 2.070 54.101 52.037 -0.010 0.000 0.623 22 A CB -0.889 18.107 19.000 -0.007 0.000 0.818 22 A HN 0.483 nan 8.150 nan 0.000 0.443 23 A N 0.285 123.099 122.820 -0.009 0.000 1.902 23 A HA -0.219 4.101 4.320 0.000 0.000 0.217 23 A C 1.963 179.542 177.584 -0.008 0.000 1.181 23 A CA 2.135 54.168 52.037 -0.006 0.000 0.623 23 A CB -0.794 18.203 19.000 -0.005 0.000 0.818 23 A HN 0.652 nan 8.150 nan 0.000 0.443 24 N N -0.287 118.404 118.700 -0.015 0.000 2.025 24 N HA -0.169 4.571 4.740 0.000 0.000 0.194 24 N C 1.603 177.102 175.510 -0.018 0.000 1.044 24 N CA 1.762 54.799 53.050 -0.021 0.000 0.851 24 N CB -0.368 38.099 38.487 -0.034 0.000 1.036 24 N HN 0.282 nan 8.380 nan 0.000 0.422 25 L N 1.253 122.465 121.223 -0.018 0.000 2.042 25 L HA -0.177 4.163 4.340 0.000 0.000 0.210 25 L C 2.347 179.212 176.870 -0.008 0.000 1.076 25 L CA 1.861 56.693 54.840 -0.014 0.000 0.749 25 L CB -1.206 40.845 42.059 -0.013 0.000 0.893 25 L HN 0.434 nan 8.230 nan 0.000 0.432 26 Q N -0.945 118.852 119.800 -0.006 0.000 2.084 26 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 26 Q C 2.121 178.122 176.000 0.001 0.000 0.978 26 Q CA 1.853 57.655 55.803 -0.001 0.000 0.844 26 Q CB -0.210 28.528 28.738 0.000 0.000 0.898 26 Q HN 0.649 nan 8.270 nan 0.000 0.426 27 A N 1.336 124.156 122.820 0.000 0.000 1.902 27 A HA -0.223 4.098 4.320 0.000 0.000 0.217 27 A C 2.140 179.724 177.584 0.000 0.000 1.181 27 A CA 1.537 53.577 52.037 0.004 0.000 0.623 27 A CB -0.702 18.300 19.000 0.004 0.000 0.818 27 A HN 0.437 nan 8.150 nan 0.000 0.443 28 R N -0.321 120.176 120.500 -0.005 0.000 2.073 28 R HA -0.198 4.142 4.340 0.000 0.000 0.234 28 R C 2.347 178.643 176.300 -0.006 0.000 1.134 28 R CA 1.951 58.046 56.100 -0.008 0.000 0.952 28 R CB -0.390 29.903 30.300 -0.012 0.000 0.850 28 R HN 0.709 nan 8.270 nan 0.000 0.433 29 Q N 0.079 119.877 119.800 -0.004 0.000 2.096 29 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 29 Q C 2.232 178.233 176.000 0.000 0.000 0.982 29 Q CA 1.790 57.591 55.803 -0.003 0.000 0.850 29 Q CB -0.126 28.611 28.738 -0.002 0.000 0.901 29 Q HN 0.456 nan 8.270 nan 0.000 0.422 30 I N -0.185 120.387 120.570 0.004 0.000 2.252 30 I HA -0.234 3.936 4.170 0.000 0.000 0.245 30 I C 2.210 178.332 176.117 0.009 0.000 1.102 30 I CA 0.686 61.992 61.300 0.009 0.000 1.385 30 I CB -0.178 37.831 38.000 0.014 0.000 1.064 30 I HN 0.040 nan 8.210 nan 0.000 0.414 31 V N 1.194 121.111 119.914 0.004 0.000 2.287 31 V HA -0.288 3.832 4.120 0.000 0.000 0.248 31 V C 2.393 178.482 176.094 -0.007 0.000 1.053 31 V CA 1.794 64.092 62.300 -0.003 0.000 1.027 31 V CB -0.437 31.379 31.823 -0.012 0.000 0.646 31 V HN 0.361 nan 8.190 nan 0.000 0.447 32 L N -0.585 120.632 121.223 -0.011 0.000 2.083 32 L HA -0.232 4.108 4.340 0.000 0.000 0.209 32 L C 2.662 179.525 176.870 -0.011 0.000 1.083 32 L CA 1.649 56.477 54.840 -0.019 0.000 0.752 32 L CB -0.581 41.466 42.059 -0.020 0.000 0.899 32 L HN 0.414 nan 8.230 nan 0.000 0.433 33 Q N -0.894 118.906 119.800 0.001 0.000 2.187 33 Q HA -0.136 4.204 4.340 0.000 0.000 0.199 33 Q C 2.165 178.181 176.000 0.026 0.000 0.957 33 Q CA 0.801 56.610 55.803 0.010 0.000 0.857 33 Q CB 0.058 28.802 28.738 0.010 0.000 0.929 33 Q HN 0.509 nan 8.270 nan 0.000 0.453 34 Q N 0.441 120.258 119.800 0.028 0.000 2.204 34 Q HA 0.034 4.374 4.340 0.000 0.000 0.198 34 Q C 1.409 177.448 176.000 0.064 0.000 0.946 34 Q CA 0.615 56.444 55.803 0.042 0.000 0.859 34 Q CB 0.179 28.940 28.738 0.037 0.000 0.946 34 Q HN 0.266 nan 8.270 nan 0.000 0.474 35 S N -0.657 115.073 115.700 0.051 0.000 2.661 35 S HA 0.364 4.834 4.470 0.000 0.000 0.265 35 S C -0.587 174.090 174.600 0.129 0.000 1.225 35 S CA -0.632 57.613 58.200 0.075 0.000 0.986 35 S CB 0.836 64.044 63.200 0.014 0.000 1.008 35 S HN 0.203 nan 8.310 nan 0.000 0.565 36 Y N 0.268 120.553 120.300 -0.025 0.000 2.442 36 Y HA 0.548 5.098 4.550 0.000 0.000 0.344 36 Y C -2.877 172.990 175.900 -0.056 0.000 0.976 36 Y CA -2.239 55.839 58.100 -0.037 0.000 1.040 36 Y CB 2.106 40.544 38.460 -0.036 0.000 1.228 36 Y HN 0.488 nan 8.280 nan 0.000 0.451 37 P HA 0.247 nan 4.420 nan 0.000 0.272 37 P C -1.395 175.712 177.300 -0.322 0.000 1.223 37 P CA 0.195 63.034 63.100 -0.434 0.000 0.784 37 P CB 0.972 32.358 31.700 -0.523 0.000 0.923 38 V N 3.538 123.260 119.914 -0.320 0.000 2.891 38 V HA 0.437 4.557 4.120 0.000 0.000 0.304 38 V C -0.531 175.367 176.094 -0.327 0.000 1.171 38 V CA -0.485 61.496 62.300 -0.531 0.000 0.943 38 V CB 2.362 33.291 31.823 -1.490 0.000 1.037 38 V HN 0.408 nan 8.190 nan 0.000 0.427 39 I N 4.548 125.030 120.570 -0.146 0.000 2.478 39 I HA 0.672 4.842 4.170 0.000 0.000 0.287 39 I C -0.805 175.411 176.117 0.165 0.000 1.042 39 I CA -0.058 61.288 61.300 0.076 0.000 1.067 39 I CB 1.613 39.653 38.000 0.067 0.000 1.233 39 I HN 0.923 nan 8.210 nan 0.000 0.431 40 Q N 5.854 125.853 119.800 0.330 0.000 2.379 40 Q HA 0.385 4.725 4.340 0.000 0.000 0.278 40 Q C -1.401 174.826 176.000 0.378 0.000 1.068 40 Q CA -0.940 55.079 55.803 0.360 0.000 0.816 40 Q CB 1.929 30.849 28.738 0.303 0.000 1.387 40 Q HN 0.677 nan 8.270 nan 0.000 0.413 41 Q N 1.230 121.177 119.800 0.244 0.000 2.330 41 Q HA 0.107 4.447 4.340 0.000 0.000 0.279 41 Q C -0.562 175.443 176.000 0.008 0.000 1.024 41 Q CA 0.133 55.852 55.803 -0.140 0.000 0.900 41 Q CB 1.101 29.686 28.738 -0.256 0.000 1.221 41 Q HN 0.705 nan 8.270 nan 0.000 0.396 42 V N 2.961 122.873 119.914 -0.003 0.000 2.908 42 V HA 0.191 4.311 4.120 0.000 0.000 0.240 42 V C 0.181 176.296 176.094 0.034 0.000 1.117 42 V CA 0.959 63.298 62.300 0.067 0.000 1.133 42 V CB 0.428 32.328 31.823 0.129 0.000 0.857 42 V HN 0.927 nan 8.190 nan 0.000 0.478 43 E N -1.069 119.137 120.200 0.010 0.000 2.388 43 E HA 0.406 4.756 4.350 0.000 0.000 0.282 43 E C -1.653 174.926 176.600 -0.036 0.000 1.026 43 E CA -0.344 56.068 56.400 0.020 0.000 0.820 43 E CB 2.218 31.984 29.700 0.111 0.000 1.226 43 E HN 0.157 nan 8.360 nan 0.000 0.432 44 T N 2.563 117.027 114.554 -0.149 0.000 2.912 44 T HA 0.495 4.845 4.350 0.000 0.000 0.299 44 T C -1.294 173.126 174.700 -0.467 0.000 1.052 44 T CA -0.625 61.283 62.100 -0.319 0.000 0.996 44 T CB 1.748 70.492 68.868 -0.205 0.000 1.070 44 T HN 0.458 nan 8.240 nan 0.000 0.465 45 Q N 0.784 120.091 119.800 -0.821 0.000 2.353 45 Q HA 0.583 4.923 4.340 0.000 0.000 0.275 45 Q C -1.662 174.061 176.000 -0.462 0.000 1.029 45 Q CA -0.605 54.834 55.803 -0.607 0.000 0.848 45 Q CB 2.144 30.475 28.738 -0.679 0.000 1.390 45 Q HN 0.646 nan 8.270 nan 0.000 0.401 46 T N 3.597 118.032 114.554 -0.199 0.000 2.824 46 T HA 0.772 5.122 4.350 0.000 0.000 0.282 46 T C -1.223 173.475 174.700 -0.002 0.000 0.993 46 T CA -0.372 61.622 62.100 -0.176 0.000 0.967 46 T CB 0.360 69.133 68.868 -0.158 0.000 0.960 46 T HN 0.458 nan 8.240 nan 0.000 0.441 47 F N -0.204 119.637 119.950 -0.182 0.000 2.779 47 F HA 0.733 5.260 4.527 0.000 0.000 0.316 47 F C -1.596 174.170 175.800 -0.057 0.000 1.164 47 F CA -1.319 56.640 58.000 -0.068 0.000 0.924 47 F CB 1.144 40.167 39.000 0.038 0.000 1.348 47 F HN 0.301 nan 8.300 nan 0.000 0.467 48 D N 2.279 122.759 120.400 0.133 0.000 2.349 48 D HA 0.367 5.007 4.640 0.000 0.000 0.232 48 D C -1.894 174.559 176.300 0.255 0.000 1.071 48 D CA -2.617 51.418 54.000 0.058 0.000 0.832 48 D CB 2.247 43.101 40.800 0.090 0.000 1.086 48 D HN 0.324 nan 8.370 nan 0.000 0.504 49 P HA -0.076 nan 4.420 nan 0.000 0.228 49 P C 0.881 178.302 177.300 0.202 0.000 1.151 49 P CA 0.412 63.676 63.100 0.274 0.000 0.770 49 P CB 0.263 31.981 31.700 0.030 0.000 0.786 50 A N -0.078 122.849 122.820 0.179 0.000 2.066 50 A HA -0.112 4.208 4.320 0.000 0.000 0.218 50 A C 2.068 179.725 177.584 0.121 0.000 1.157 50 A CA 1.145 53.273 52.037 0.150 0.000 0.670 50 A CB -0.741 18.344 19.000 0.141 0.000 0.804 50 A HN 0.144 nan 8.150 nan 0.000 0.453 51 N N -1.023 117.760 118.700 0.138 0.000 2.349 51 N HA 0.081 4.821 4.740 0.000 0.000 0.180 51 N C 0.753 176.302 175.510 0.066 0.000 1.024 51 N CA 0.657 53.768 53.050 0.102 0.000 0.869 51 N CB 0.114 38.672 38.487 0.119 0.000 1.022 51 N HN 0.518 nan 8.380 nan 0.000 0.433 52 R N -0.175 120.386 120.500 0.101 0.000 2.561 52 R HA 0.229 4.569 4.340 0.000 0.000 0.266 52 R C -0.686 175.612 176.300 -0.002 0.000 1.091 52 R CA -0.043 56.022 56.100 -0.058 0.000 0.927 52 R CB 0.881 31.040 30.300 -0.236 0.000 1.240 52 R HN 0.097 nan 8.270 nan 0.000 0.449 53 S N 1.083 116.754 115.700 -0.048 0.000 2.733 53 S HA 0.209 4.679 4.470 0.000 0.000 0.247 53 S C -0.230 174.458 174.600 0.146 0.000 1.043 53 S CA -0.234 58.067 58.200 0.168 0.000 1.066 53 S CB 0.827 64.150 63.200 0.206 0.000 1.045 53 S HN 0.164 nan 8.310 nan 0.000 0.586 54 V N 2.707 122.493 119.914 -0.213 0.000 2.417 54 V HA 0.644 4.764 4.120 0.000 0.000 0.291 54 V C -1.340 174.447 176.094 -0.511 0.000 1.024 54 V CA -0.554 61.634 62.300 -0.188 0.000 0.861 54 V CB 0.964 32.687 31.823 -0.168 0.000 0.985 54 V HN 0.405 nan 8.190 nan 0.000 0.436 55 F N 2.084 121.971 119.950 -0.104 0.000 2.556 55 F HA 0.473 5.000 4.527 0.000 0.000 0.314 55 F C -0.070 175.650 175.800 -0.134 0.000 1.106 55 F CA -0.838 57.099 58.000 -0.104 0.000 0.911 55 F CB 1.918 40.882 39.000 -0.060 0.000 1.190 55 F HN 0.386 nan 8.300 nan 0.000 0.448 56 D N 3.173 123.593 120.400 0.033 0.000 2.427 56 D HA 0.360 5.000 4.640 0.000 0.000 0.226 56 D C -0.964 175.337 176.300 0.001 0.000 1.076 56 D CA -0.068 53.915 54.000 -0.028 0.000 0.849 56 D CB 1.427 42.188 40.800 -0.066 0.000 1.052 56 D HN 0.198 nan 8.370 nan 0.000 0.515 57 V N 3.309 123.197 119.914 -0.043 0.000 2.546 57 V HA 0.293 4.413 4.120 0.000 0.000 0.284 57 V C 0.795 176.848 176.094 -0.068 0.000 1.050 57 V CA -0.331 61.949 62.300 -0.033 0.000 0.981 57 V CB 1.666 33.432 31.823 -0.095 0.000 0.990 57 V HN 0.503 nan 8.190 nan 0.000 0.474 58 T N 6.754 121.294 114.554 -0.025 0.000 2.929 58 T HA 0.359 4.709 4.350 0.000 0.000 0.331 58 T C -2.371 172.334 174.700 0.008 0.000 1.120 58 T CA -0.906 61.179 62.100 -0.024 0.000 0.973 58 T CB 0.991 69.853 68.868 -0.010 0.000 1.036 58 T HN 0.480 nan 8.240 nan 0.000 0.502 59 P HA 0.308 nan 4.420 nan 0.000 0.269 59 P C -0.536 176.827 177.300 0.105 0.000 1.215 59 P CA -0.433 62.746 63.100 0.132 0.000 0.780 59 P CB 0.459 32.328 31.700 0.283 0.000 0.898 60 A N 2.287 125.169 122.820 0.104 0.000 2.388 60 A HA 0.223 4.543 4.320 0.000 0.000 0.257 60 A C 0.141 177.731 177.584 0.010 0.000 1.095 60 A CA -0.278 51.783 52.037 0.041 0.000 0.791 60 A CB -0.286 18.726 19.000 0.020 0.000 1.029 60 A HN 0.464 nan 8.150 nan 0.000 0.489 61 N N 1.203 119.903 118.700 -0.001 0.000 2.602 61 N HA 0.428 5.168 4.740 0.000 0.000 0.238 61 N C -1.247 174.233 175.510 -0.051 0.000 1.084 61 N CA 0.172 53.217 53.050 -0.009 0.000 0.952 61 N CB 0.900 39.394 38.487 0.011 0.000 1.244 61 N HN 0.307 nan 8.380 nan 0.000 0.512 62 V N 0.318 120.158 119.914 -0.124 0.000 2.711 62 V HA 0.624 4.744 4.120 0.000 0.000 0.304 62 V C 0.828 176.803 176.094 -0.198 0.000 1.097 62 V CA -0.656 61.534 62.300 -0.182 0.000 0.906 62 V CB 1.331 32.940 31.823 -0.357 0.000 1.015 62 V HN 0.783 nan 8.190 nan 0.000 0.427 63 G N 4.903 113.654 108.800 -0.082 0.000 2.582 63 G HA2 -0.265 3.695 3.960 0.000 0.000 0.300 63 G HA3 -0.265 3.695 3.960 0.000 0.000 0.300 63 G C -0.121 174.744 174.900 -0.057 0.000 1.300 63 G CA 0.482 45.541 45.100 -0.068 0.000 0.959 63 G HN 0.843 nan 8.290 nan 0.000 0.548 64 I N 0.658 121.197 120.570 -0.052 0.000 2.325 64 I HA 0.353 4.523 4.170 0.000 0.000 0.291 64 I C 0.457 176.551 176.117 -0.039 0.000 1.019 64 I CA -0.637 60.644 61.300 -0.032 0.000 1.302 64 I CB 1.458 39.441 38.000 -0.027 0.000 1.401 64 I HN 0.302 nan 8.210 nan 0.000 0.485 65 V N 7.602 127.477 119.914 -0.065 0.000 2.432 65 V HA 0.170 4.290 4.120 0.000 0.000 0.275 65 V C 0.812 176.811 176.094 -0.157 0.000 1.043 65 V CA -0.302 61.915 62.300 -0.139 0.000 0.925 65 V CB 1.225 32.944 31.823 -0.174 0.000 0.985 65 V HN 0.743 nan 8.190 nan 0.000 0.466 66 K N 2.794 123.105 120.400 -0.148 0.000 2.308 66 K HA 0.483 4.803 4.320 0.000 0.000 0.197 66 K C 0.803 177.293 176.600 -0.182 0.000 1.049 66 K CA 0.708 56.962 56.287 -0.054 0.000 0.991 66 K CB 0.662 33.228 32.500 0.109 0.000 0.836 66 K HN 0.934 nan 8.250 nan 0.000 0.500 67 G N -0.172 108.288 108.800 -0.567 0.000 2.315 67 G HA2 0.344 4.304 3.960 0.000 0.000 0.294 67 G HA3 0.344 4.304 3.960 0.000 0.000 0.294 67 G C -1.951 172.062 174.900 -1.478 0.000 1.300 67 G CA -1.061 43.352 45.100 -1.146 0.000 0.843 67 G HN -0.012 nan 8.290 nan 0.000 0.527 68 F N -0.517 118.841 119.950 -0.987 0.000 2.547 68 F HA 0.673 5.200 4.527 0.000 0.000 0.316 68 F C -0.224 175.465 175.800 -0.186 0.000 1.121 68 F CA -0.848 56.919 58.000 -0.390 0.000 0.911 68 F CB 2.356 41.224 39.000 -0.219 0.000 1.179 68 F HN 0.423 nan 8.300 nan 0.000 0.443 69 L N 4.368 125.862 121.223 0.451 0.000 2.272 69 L HA 0.720 5.060 4.340 0.000 0.000 0.289 69 L C -1.049 176.158 176.870 0.562 0.000 1.032 69 L CA -0.518 54.714 54.840 0.653 0.000 0.810 69 L CB 1.151 43.632 42.059 0.703 0.000 1.205 69 L HN 0.408 nan 8.230 nan 0.000 0.422 70 V N 5.637 125.843 119.914 0.486 0.000 2.357 70 V HA 0.392 4.512 4.120 0.000 0.000 0.284 70 V C 0.057 176.313 176.094 0.270 0.000 1.018 70 V CA -0.821 61.698 62.300 0.365 0.000 0.841 70 V CB 1.167 33.140 31.823 0.250 0.000 0.991 70 V HN 0.722 nan 8.190 nan 0.000 0.437 71 K N 4.285 124.755 120.400 0.118 0.000 2.201 71 K HA 0.677 4.997 4.320 0.000 0.000 0.278 71 K C -1.329 175.239 176.600 -0.054 0.000 1.027 71 K CA -0.345 55.724 56.287 -0.363 0.000 0.909 71 K CB 1.489 33.843 32.500 -0.243 0.000 1.062 71 K HN 0.498 nan 8.250 nan 0.000 0.465 72 V N 3.670 123.536 119.914 -0.080 0.000 2.577 72 V HA 0.333 4.453 4.120 0.000 0.000 0.303 72 V C -0.285 175.825 176.094 0.027 0.000 1.042 72 V CA -0.827 61.537 62.300 0.108 0.000 0.872 72 V CB 1.638 33.655 31.823 0.323 0.000 0.998 72 V HN 1.022 nan 8.190 nan 0.000 0.423 73 T N 1.383 115.939 114.554 0.003 0.000 2.924 73 T HA 0.977 5.327 4.350 0.000 0.000 0.291 73 T C -0.462 174.236 174.700 -0.002 0.000 1.045 73 T CA -0.445 61.659 62.100 0.007 0.000 1.015 73 T CB 2.366 71.228 68.868 -0.010 0.000 1.103 73 T HN 1.448 nan 8.240 nan 0.000 0.496 74 A N 0.362 123.216 122.820 0.057 0.000 2.612 74 A HA 0.898 5.218 4.320 0.000 0.000 0.293 74 A C -1.111 176.551 177.584 0.130 0.000 1.075 74 A CA -0.732 51.366 52.037 0.103 0.000 0.680 74 A CB 1.095 20.262 19.000 0.277 0.000 1.279 74 A HN 1.732 nan 8.150 nan 0.000 0.411 75 A N 0.988 123.893 122.820 0.142 0.000 2.330 75 A HA 0.797 5.117 4.320 0.000 0.000 0.313 75 A C -0.908 176.750 177.584 0.123 0.000 1.124 75 A CA -0.292 51.803 52.037 0.097 0.000 0.774 75 A CB 0.515 19.542 19.000 0.045 0.000 1.198 75 A HN 0.796 nan 8.150 nan 0.000 0.465 76 I N 1.588 122.181 120.570 0.037 0.000 2.545 76 I HA 0.429 4.599 4.170 0.000 0.000 0.292 76 I C -0.325 175.713 176.117 -0.131 0.000 1.040 76 I CA -0.292 60.972 61.300 -0.059 0.000 1.068 76 I CB 2.732 40.670 38.000 -0.104 0.000 1.251 76 I HN 0.578 nan 8.210 nan 0.000 0.424 77 T N 4.000 118.456 114.554 -0.164 0.000 2.807 77 T HA 0.274 4.624 4.350 0.000 0.000 0.279 77 T C -0.398 174.148 174.700 -0.257 0.000 0.993 77 T CA -0.602 61.395 62.100 -0.171 0.000 0.970 77 T CB 1.149 69.957 68.868 -0.101 0.000 0.950 77 T HN 0.416 nan 8.240 nan 0.000 0.441 78 N N 2.760 121.320 118.700 -0.234 0.000 2.485 78 N HA 0.190 4.930 4.740 0.000 0.000 0.243 78 N C -0.021 175.408 175.510 -0.135 0.000 0.987 78 N CA -0.518 52.391 53.050 -0.236 0.000 0.940 78 N CB 0.408 38.761 38.487 -0.224 0.000 1.122 78 N HN 0.368 nan 8.380 nan 0.000 0.509 79 N N 1.508 120.136 118.700 -0.119 0.000 2.276 79 N HA -0.038 4.702 4.740 0.000 0.000 0.212 79 N C -0.325 175.156 175.510 -0.049 0.000 1.127 79 N CA -0.115 52.889 53.050 -0.076 0.000 0.834 79 N CB -0.189 38.251 38.487 -0.079 0.000 1.014 79 N HN 0.654 nan 8.380 nan 0.000 0.491 80 H N 0.322 119.327 119.070 -0.109 0.000 2.871 80 H HA 0.193 4.749 4.556 0.000 0.000 0.355 80 H C 1.327 176.617 175.328 -0.063 0.000 1.092 80 H CA 0.390 56.389 56.048 -0.082 0.000 1.420 80 H CB 1.094 30.805 29.762 -0.084 0.000 1.400 80 H HN 0.133 nan 8.280 nan 0.000 0.604 81 A N 2.587 125.201 122.820 -0.344 0.000 1.969 81 A HA -0.126 4.194 4.320 0.000 0.000 0.218 81 A C 1.868 179.467 177.584 0.024 0.000 1.169 81 A CA 2.172 54.122 52.037 -0.145 0.000 0.635 81 A CB -0.454 18.425 19.000 -0.203 0.000 0.810 81 A HN 0.889 nan 8.150 nan 0.000 0.445 82 T N -5.199 109.498 114.554 0.238 0.000 3.074 82 T HA 0.178 4.528 4.350 0.000 0.000 0.258 82 T C 0.157 174.937 174.700 0.133 0.000 0.891 82 T CA -0.261 61.941 62.100 0.169 0.000 0.867 82 T CB 0.118 69.055 68.868 0.116 0.000 1.261 82 T HN 0.200 nan 8.240 nan 0.000 0.537 83 E N 1.743 122.029 120.200 0.143 0.000 2.242 83 E HA 0.744 5.094 4.350 0.000 0.000 0.275 83 E C -0.185 176.327 176.600 -0.146 0.000 1.002 83 E CA -0.421 55.889 56.400 -0.150 0.000 0.841 83 E CB 1.937 31.366 29.700 -0.453 0.000 1.109 83 E HN 0.538 nan 8.360 nan 0.000 0.394 84 A N 1.693 124.448 122.820 -0.107 0.000 2.239 84 A HA 0.685 5.005 4.320 0.000 0.000 0.303 84 A C -0.111 177.420 177.584 -0.089 0.000 1.114 84 A CA -0.545 51.440 52.037 -0.087 0.000 0.871 84 A CB 0.742 19.714 19.000 -0.047 0.000 1.201 84 A HN 0.401 nan 8.150 nan 0.000 0.506 85 V N -4.024 115.854 119.914 -0.059 0.000 3.007 85 V HA 0.936 5.056 4.120 0.000 0.000 0.311 85 V C -0.225 175.954 176.094 0.141 0.000 1.120 85 V CA -0.332 61.982 62.300 0.024 0.000 0.980 85 V CB 1.098 32.932 31.823 0.019 0.000 1.033 85 V HN 1.856 nan 8.190 nan 0.000 0.429 86 A N 2.762 125.719 122.820 0.228 0.000 2.413 86 A HA 0.856 5.176 4.320 0.000 0.000 0.307 86 A C -0.549 177.159 177.584 0.207 0.000 1.087 86 A CA -0.978 51.203 52.037 0.240 0.000 0.750 86 A CB 1.458 20.517 19.000 0.099 0.000 1.296 86 A HN 1.082 nan 8.150 nan 0.000 0.423 87 L N 1.829 123.071 121.223 0.032 0.000 2.514 87 L HA 0.152 4.492 4.340 0.000 0.000 0.280 87 L C 1.487 178.261 176.870 -0.160 0.000 1.223 87 L CA 0.102 54.762 54.840 -0.300 0.000 0.864 87 L CB 0.512 42.426 42.059 -0.243 0.000 1.118 87 L HN 0.998 nan 8.230 nan 0.000 0.494 88 T N -2.004 112.426 114.554 -0.206 0.000 2.770 88 T HA 0.090 4.440 4.350 0.000 0.000 0.281 88 T C 0.740 175.358 174.700 -0.137 0.000 0.981 88 T CA -0.793 61.203 62.100 -0.174 0.000 0.955 88 T CB 0.792 69.522 68.868 -0.230 0.000 1.060 88 T HN 0.503 nan 8.240 nan 0.000 0.531 89 D N -0.243 120.050 120.400 -0.180 0.000 2.178 89 D HA -0.011 4.629 4.640 0.000 0.000 0.201 89 D C 1.522 177.978 176.300 0.260 0.000 0.980 89 D CA 1.039 55.029 54.000 -0.017 0.000 0.842 89 D CB -0.221 40.524 40.800 -0.092 0.000 0.948 89 D HN 0.468 nan 8.370 nan 0.000 0.472 90 F N 0.204 120.091 119.950 -0.104 0.000 2.473 90 F HA 0.241 4.768 4.527 0.000 0.000 0.294 90 F C 2.201 177.954 175.800 -0.079 0.000 1.103 90 F CA 0.429 58.404 58.000 -0.041 0.000 1.442 90 F CB -0.948 38.005 39.000 -0.080 0.000 1.097 90 F HN -0.020 nan 8.300 nan 0.000 0.547 91 G N 2.641 111.467 108.800 0.043 0.000 2.685 91 G HA2 -0.341 3.619 3.960 0.000 0.000 0.329 91 G HA3 -0.341 3.619 3.960 0.000 0.000 0.329 91 G C -1.108 173.765 174.900 -0.045 0.000 1.271 91 G CA 0.580 45.621 45.100 -0.098 0.000 1.003 91 G HN 0.211 nan 8.290 nan 0.000 0.549 92 P HA 0.044 nan 4.420 nan 0.000 0.225 92 P C 1.665 178.975 177.300 0.017 0.000 1.148 92 P CA 2.317 65.423 63.100 0.010 0.000 0.779 92 P CB -0.379 31.320 31.700 -0.002 0.000 0.780 93 A N 0.192 122.980 122.820 -0.053 0.000 2.121 93 A HA -0.116 4.204 4.320 0.000 0.000 0.218 93 A C 1.878 179.594 177.584 0.220 0.000 1.154 93 A CA 1.115 53.118 52.037 -0.056 0.000 0.679 93 A CB -1.036 17.825 19.000 -0.230 0.000 0.795 93 A HN 0.128 nan 8.150 nan 0.000 0.458 94 N N -0.359 118.469 118.700 0.213 0.000 2.314 94 N HA 0.174 4.914 4.740 0.000 0.000 0.200 94 N C 1.102 176.753 175.510 0.234 0.000 1.135 94 N CA 0.099 53.297 53.050 0.246 0.000 0.835 94 N CB 0.029 38.644 38.487 0.214 0.000 0.989 94 N HN 0.482 nan 8.380 nan 0.000 0.478 95 L N -0.300 121.094 121.223 0.285 0.000 2.141 95 L HA -0.012 4.328 4.340 0.000 0.000 0.209 95 L C 0.329 177.375 176.870 0.294 0.000 1.094 95 L CA 0.805 55.843 54.840 0.331 0.000 0.763 95 L CB 0.193 42.470 42.059 0.362 0.000 0.908 95 L HN -0.116 nan 8.230 nan 0.000 0.437 96 V N -0.000 120.010 119.914 0.161 0.000 2.370 96 V HA 0.121 4.241 4.120 0.000 0.000 0.283 96 V C 0.556 176.556 176.094 -0.157 0.000 1.023 96 V CA -0.525 61.645 62.300 -0.217 0.000 0.857 96 V CB 1.678 33.067 31.823 -0.723 0.000 0.985 96 V HN 0.184 nan 8.190 nan 0.000 0.443 97 Q N 3.569 123.288 119.800 -0.135 0.000 2.123 97 Q HA 0.200 4.540 4.340 0.000 0.000 0.196 97 Q C 0.452 176.359 176.000 -0.154 0.000 0.958 97 Q CA 1.019 56.785 55.803 -0.062 0.000 0.841 97 Q CB 0.440 29.178 28.738 -0.000 0.000 0.915 97 Q HN 0.613 nan 8.270 nan 0.000 0.455 98 R N -0.757 119.601 120.500 -0.237 0.000 2.707 98 R HA 0.616 4.956 4.340 0.000 0.000 0.272 98 R C -1.401 174.706 176.300 -0.322 0.000 1.011 98 R CA -0.482 55.468 56.100 -0.250 0.000 0.893 98 R CB 2.376 32.579 30.300 -0.161 0.000 1.233 98 R HN -0.181 nan 8.270 nan 0.000 0.464 99 V N 3.233 122.965 119.914 -0.303 0.000 2.686 99 V HA 0.576 4.696 4.120 0.000 0.000 0.306 99 V C -1.029 174.931 176.094 -0.223 0.000 1.065 99 V CA -0.740 61.376 62.300 -0.306 0.000 0.894 99 V CB 2.082 33.691 31.823 -0.356 0.000 1.004 99 V HN 0.533 nan 8.190 nan 0.000 0.424 100 I N 4.700 125.158 120.570 -0.187 0.000 2.569 100 I HA 0.493 4.663 4.170 0.000 0.000 0.290 100 I C -1.159 174.873 176.117 -0.143 0.000 1.088 100 I CA -0.526 60.667 61.300 -0.177 0.000 1.047 100 I CB 1.972 39.882 38.000 -0.150 0.000 1.237 100 I HN 0.638 nan 8.210 nan 0.000 0.421 101 Y N 6.094 126.207 120.300 -0.311 0.000 2.393 101 Y HA 0.715 5.265 4.550 0.000 0.000 0.341 101 Y C -1.735 173.991 175.900 -0.290 0.000 0.988 101 Y CA -0.854 57.101 58.100 -0.241 0.000 1.078 101 Y CB 1.354 39.681 38.460 -0.222 0.000 1.203 101 Y HN 0.464 nan 8.280 nan 0.000 0.453 102 Y N 4.129 123.869 120.300 -0.933 0.000 2.425 102 Y HA 0.305 4.855 4.550 0.000 0.000 0.344 102 Y C -0.250 175.081 175.900 -0.948 0.000 0.969 102 Y CA -1.183 56.553 58.100 -0.606 0.000 1.052 102 Y CB 1.309 39.575 38.460 -0.324 0.000 1.215 102 Y HN 0.716 nan 8.280 nan 0.000 0.451 103 D N 2.305 122.552 120.400 -0.254 0.000 2.478 103 D HA 0.250 4.890 4.640 0.000 0.000 0.269 103 D C -2.209 174.081 176.300 -0.017 0.000 1.232 103 D CA -2.242 51.706 54.000 -0.087 0.000 1.059 103 D CB 0.261 41.194 40.800 0.222 0.000 1.104 103 D HN 0.162 nan 8.370 nan 0.000 0.566 104 P HA -0.070 nan 4.420 nan 0.000 0.221 104 P C 0.077 177.392 177.300 0.025 0.000 1.145 104 P CA 1.068 64.182 63.100 0.023 0.000 0.795 104 P CB 0.097 31.823 31.700 0.042 0.000 0.775 105 D N -1.989 118.444 120.400 0.054 0.000 2.328 105 D HA 0.034 4.674 4.640 0.000 0.000 0.221 105 D C 0.387 176.717 176.300 0.051 0.000 1.072 105 D CA 0.101 54.131 54.000 0.050 0.000 0.850 105 D CB -0.673 40.167 40.800 0.066 0.000 0.922 105 D HN 0.004 nan 8.370 nan 0.000 0.516 106 N N 1.102 119.832 118.700 0.051 0.000 2.741 106 N HA -0.229 4.511 4.740 0.000 0.000 0.250 106 N C -0.325 175.300 175.510 0.190 0.000 1.115 106 N CA 0.453 53.547 53.050 0.074 0.000 0.724 106 N CB -0.909 37.569 38.487 -0.013 0.000 1.090 106 N HN 0.165 nan 8.380 nan 0.000 0.558 107 Q N 1.041 120.949 119.800 0.180 0.000 2.279 107 Q HA 0.300 4.640 4.340 0.000 0.000 0.256 107 Q C -0.125 176.001 176.000 0.210 0.000 0.937 107 Q CA -0.289 55.615 55.803 0.168 0.000 0.933 107 Q CB 0.751 29.562 28.738 0.122 0.000 1.189 107 Q HN 0.300 nan 8.270 nan 0.000 0.417 108 R N 3.960 124.507 120.500 0.079 0.000 2.438 108 R HA 0.190 4.530 4.340 0.000 0.000 0.287 108 R C -0.088 176.213 176.300 0.002 0.000 1.077 108 R CA 0.071 56.075 56.100 -0.159 0.000 1.034 108 R CB 0.421 30.533 30.300 -0.312 0.000 0.993 108 R HN 0.885 nan 8.270 nan 0.000 0.459 109 H N 0.915 119.922 119.070 -0.105 0.000 4.661 109 H HA 0.147 4.703 4.556 0.000 0.000 0.141 109 H C 0.060 175.292 175.328 -0.160 0.000 1.436 109 H CA -0.455 55.559 56.048 -0.057 0.000 1.052 109 H CB 0.142 29.946 29.762 0.070 0.000 1.383 109 H HN 0.434 nan 8.280 nan 0.000 0.422 110 T N 1.381 115.924 114.554 -0.019 0.000 2.940 110 T HA 0.087 4.437 4.350 0.000 0.000 0.309 110 T C 0.087 174.698 174.700 -0.148 0.000 1.056 110 T CA 0.523 62.529 62.100 -0.156 0.000 1.137 110 T CB 0.315 69.050 68.868 -0.221 0.000 0.976 110 T HN 0.418 nan 8.240 nan 0.000 0.547 111 E N 1.785 121.902 120.200 -0.139 0.000 2.542 111 E HA 0.439 4.789 4.350 0.000 0.000 0.298 111 E C -0.867 175.671 176.600 -0.104 0.000 0.980 111 E CA -0.493 55.828 56.400 -0.132 0.000 0.792 111 E CB 1.031 30.663 29.700 -0.114 0.000 1.463 111 E HN 0.584 nan 8.360 nan 0.000 0.389 112 T N 1.156 115.621 114.554 -0.150 0.000 2.665 112 T HA 0.469 4.819 4.350 0.000 0.000 0.303 112 T C -0.996 173.546 174.700 -0.263 0.000 1.334 112 T CA -0.159 61.845 62.100 -0.160 0.000 1.011 112 T CB 1.009 69.838 68.868 -0.065 0.000 1.573 112 T HN 0.457 nan 8.240 nan 0.000 0.492 113 S N 0.009 115.471 115.700 -0.398 0.000 2.617 113 S HA 0.487 4.957 4.470 0.000 0.000 0.269 113 S C 1.636 175.940 174.600 -0.493 0.000 1.292 113 S CA 0.044 57.936 58.200 -0.513 0.000 1.010 113 S CB 0.883 63.519 63.200 -0.941 0.000 0.944 113 S HN 1.079 nan 8.310 nan 0.000 0.536 114 G N 1.213 109.800 108.800 -0.354 0.000 2.440 114 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 114 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 114 G C 1.324 176.205 174.900 -0.031 0.000 1.154 114 G CA 0.804 45.763 45.100 -0.236 0.000 0.767 114 G HN 0.960 nan 8.290 nan 0.000 0.552 115 W N 0.197 121.454 121.300 -0.072 0.000 2.388 115 W HA -0.045 4.615 4.660 0.000 0.000 0.294 115 W C 1.799 178.013 176.519 -0.509 0.000 1.212 115 W CA 0.882 57.990 57.345 -0.396 0.000 1.271 115 W CB -1.085 28.104 29.460 -0.452 0.000 1.126 115 W HN 0.425 nan 8.180 nan 0.000 0.535 116 H N 1.168 119.806 119.070 -0.720 0.000 2.357 116 H HA -0.173 4.383 4.556 0.000 0.000 0.301 116 H C 2.359 177.556 175.328 -0.218 0.000 1.082 116 H CA 1.745 57.520 56.048 -0.455 0.000 1.342 116 H CB -0.072 29.221 29.762 -0.780 0.000 1.389 116 H HN 0.117 nan 8.280 nan 0.000 0.511 117 L N 0.968 121.955 121.223 -0.393 0.000 2.042 117 L HA -0.196 4.144 4.340 0.000 0.000 0.210 117 L C 2.555 179.322 176.870 -0.173 0.000 1.076 117 L CA 2.369 57.017 54.840 -0.320 0.000 0.749 117 L CB -1.068 40.868 42.059 -0.205 0.000 0.893 117 L HN 0.359 nan 8.230 nan 0.000 0.432 118 H N -1.006 117.977 119.070 -0.145 0.000 2.353 118 H HA -0.188 4.368 4.556 0.000 0.000 0.300 118 H C 1.916 177.216 175.328 -0.047 0.000 1.090 118 H CA 2.231 58.188 56.048 -0.153 0.000 1.327 118 H CB -0.564 29.079 29.762 -0.198 0.000 1.383 118 H HN 0.469 nan 8.280 nan 0.000 0.508 119 F N -0.760 119.071 119.950 -0.199 0.000 2.216 119 F HA -0.157 4.370 4.527 0.000 0.000 0.300 119 F C 2.524 178.251 175.800 -0.122 0.000 1.085 119 F CA 0.554 58.483 58.000 -0.117 0.000 1.326 119 F CB -0.036 38.938 39.000 -0.044 0.000 1.027 119 F HN 0.085 nan 8.300 nan 0.000 0.497 120 V N 0.259 120.161 119.914 -0.019 0.000 2.453 120 V HA -0.284 3.836 4.120 0.000 0.000 0.247 120 V C 1.643 177.677 176.094 -0.101 0.000 1.048 120 V CA 1.960 64.233 62.300 -0.046 0.000 1.049 120 V CB -0.781 30.954 31.823 -0.147 0.000 0.672 120 V HN 0.376 nan 8.190 nan 0.000 0.457 121 N N -0.263 118.286 118.700 -0.253 0.000 2.104 121 N HA -0.188 4.552 4.740 0.000 0.000 0.190 121 N C 1.834 177.202 175.510 -0.236 0.000 1.024 121 N CA 1.816 54.590 53.050 -0.460 0.000 0.853 121 N CB -0.213 37.569 38.487 -1.175 0.000 1.008 121 N HN 0.414 nan 8.380 nan 0.000 0.424 122 T N 0.567 115.018 114.554 -0.172 0.000 2.708 122 T HA -0.092 4.258 4.350 0.000 0.000 0.266 122 T C 2.062 176.733 174.700 -0.048 0.000 1.037 122 T CA 1.193 63.271 62.100 -0.037 0.000 1.146 122 T CB -0.327 68.499 68.868 -0.069 0.000 0.865 122 T HN 0.333 nan 8.240 nan 0.000 0.435 123 A N 1.910 124.709 122.820 -0.035 0.000 1.908 123 A HA -0.145 4.175 4.320 0.000 0.000 0.218 123 A C 2.265 179.842 177.584 -0.013 0.000 1.181 123 A CA 1.364 53.345 52.037 -0.093 0.000 0.627 123 A CB -0.323 18.564 19.000 -0.189 0.000 0.818 123 A HN 0.303 nan 8.150 nan 0.000 0.445 124 K N -0.584 119.813 120.400 -0.005 0.000 2.217 124 K HA -0.139 4.181 4.320 0.000 0.000 0.202 124 K C 2.121 178.705 176.600 -0.027 0.000 1.051 124 K CA 1.407 57.681 56.287 -0.022 0.000 0.952 124 K CB -0.202 32.258 32.500 -0.068 0.000 0.736 124 K HN 0.771 nan 8.250 nan 0.000 0.453 125 Q N -0.004 119.799 119.800 0.005 0.000 2.187 125 Q HA -0.069 4.271 4.340 0.000 0.000 0.199 125 Q C 0.677 176.666 176.000 -0.018 0.000 0.957 125 Q CA 1.305 57.117 55.803 0.016 0.000 0.857 125 Q CB 0.267 29.067 28.738 0.104 0.000 0.929 125 Q HN 0.422 nan 8.270 nan 0.000 0.453 126 G N -0.569 108.214 108.800 -0.028 0.000 2.141 126 G HA2 -0.151 3.809 3.960 0.000 0.000 0.231 126 G HA3 -0.151 3.809 3.960 0.000 0.000 0.231 126 G C -0.058 174.802 174.900 -0.067 0.000 0.984 126 G CA 0.173 45.248 45.100 -0.042 0.000 0.660 126 G HN 0.840 nan 8.290 nan 0.000 0.525 127 A N -1.275 121.503 122.820 -0.071 0.000 2.586 127 A HA 0.790 5.110 4.320 0.000 0.000 0.291 127 A C -3.156 174.394 177.584 -0.056 0.000 1.062 127 A CA -0.747 51.240 52.037 -0.083 0.000 0.666 127 A CB 0.715 19.676 19.000 -0.065 0.000 1.281 127 A HN 0.156 nan 8.150 nan 0.000 0.421 128 P HA 0.130 nan 4.420 nan 0.000 0.258 128 P C -0.350 177.014 177.300 0.108 0.000 1.172 128 P CA 0.517 63.633 63.100 0.026 0.000 0.762 128 P CB -0.145 31.571 31.700 0.028 0.000 0.764 129 F N 5.763 125.719 119.950 0.011 0.000 2.580 129 F HA -0.069 4.458 4.527 0.000 0.000 0.398 129 F C 1.174 176.996 175.800 0.036 0.000 1.023 129 F CA 0.378 58.394 58.000 0.025 0.000 1.188 129 F CB -0.425 38.614 39.000 0.066 0.000 1.005 129 F HN 0.274 nan 8.300 nan 0.000 0.546 130 L N 3.563 124.430 121.223 -0.594 0.000 3.976 130 L HA -0.327 4.013 4.340 0.000 0.000 0.418 130 L C 0.656 177.377 176.870 -0.249 0.000 1.177 130 L CA 0.549 55.055 54.840 -0.556 0.000 0.968 130 L CB -2.383 39.194 42.059 -0.802 0.000 1.933 130 L HN 0.726 nan 8.230 nan 0.000 0.976 131 S N -1.838 113.780 115.700 -0.136 0.000 2.645 131 S HA 0.515 4.985 4.470 0.000 0.000 0.266 131 S C 0.324 174.876 174.600 -0.080 0.000 1.258 131 S CA -0.048 58.111 58.200 -0.069 0.000 0.990 131 S CB 2.184 65.369 63.200 -0.024 0.000 0.967 131 S HN 0.273 nan 8.310 nan 0.000 0.556 132 S N 1.439 117.108 115.700 -0.051 0.000 2.474 132 S HA 0.405 4.875 4.470 0.000 0.000 0.321 132 S C -0.356 174.224 174.600 -0.034 0.000 1.080 132 S CA -0.831 57.343 58.200 -0.044 0.000 1.106 132 S CB 0.001 63.187 63.200 -0.024 0.000 0.984 132 S HN 0.774 nan 8.310 nan 0.000 0.464 133 M N 5.880 125.452 119.600 -0.046 0.000 2.238 133 M HA 0.370 4.850 4.480 0.000 0.000 0.347 133 M C -1.064 175.217 176.300 -0.031 0.000 1.173 133 M CA -0.255 55.020 55.300 -0.043 0.000 1.147 133 M CB 0.641 33.205 32.600 -0.060 0.000 1.547 133 M HN 0.423 nan 8.290 nan 0.000 0.455 134 V N 4.704 124.604 119.914 -0.022 0.000 2.465 134 V HA 0.470 4.590 4.120 0.000 0.000 0.279 134 V C 0.439 176.523 176.094 -0.017 0.000 1.045 134 V CA -0.222 62.072 62.300 -0.011 0.000 0.938 134 V CB 1.005 32.826 31.823 -0.004 0.000 0.986 134 V HN 1.023 nan 8.190 nan 0.000 0.467 135 T N -0.090 114.458 114.554 -0.011 0.000 2.838 135 T HA 0.353 4.703 4.350 0.000 0.000 0.292 135 T C 0.271 174.973 174.700 0.003 0.000 1.113 135 T CA -0.260 61.831 62.100 -0.016 0.000 1.008 135 T CB 1.909 70.752 68.868 -0.040 0.000 1.259 135 T HN 0.619 nan 8.240 nan 0.000 0.520 136 D N -0.134 120.267 120.400 0.002 0.000 2.328 136 D HA 0.083 4.723 4.640 0.000 0.000 0.226 136 D C 0.654 176.970 176.300 0.026 0.000 1.066 136 D CA -0.192 53.815 54.000 0.012 0.000 0.861 136 D CB -0.356 40.448 40.800 0.005 0.000 0.912 136 D HN 0.388 nan 8.370 nan 0.000 0.521 137 S N 1.826 117.550 115.700 0.041 0.000 2.525 137 S HA 0.091 4.561 4.470 0.000 0.000 0.285 137 S C -1.042 173.612 174.600 0.090 0.000 1.283 137 S CA -0.924 57.325 58.200 0.082 0.000 1.072 137 S CB 0.997 64.287 63.200 0.151 0.000 0.867 137 S HN 0.098 nan 8.310 nan 0.000 0.492 138 P HA 0.079 nan 4.420 nan 0.000 0.227 138 P C 0.124 177.442 177.300 0.030 0.000 1.161 138 P CA 0.273 63.397 63.100 0.040 0.000 0.788 138 P CB -0.017 31.698 31.700 0.025 0.000 0.822 139 I N 1.169 121.771 120.570 0.054 0.000 2.648 139 I HA -0.021 4.149 4.170 0.000 0.000 0.284 139 I C 1.332 177.396 176.117 -0.089 0.000 1.153 139 I CA 0.272 61.545 61.300 -0.045 0.000 1.426 139 I CB 0.236 38.207 38.000 -0.049 0.000 1.381 139 I HN -0.272 nan 8.210 nan 0.000 0.571 140 K N 6.666 126.960 120.400 -0.177 0.000 3.000 140 K HA 0.098 4.418 4.320 0.000 0.000 0.265 140 K C -0.734 175.774 176.600 -0.154 0.000 1.260 140 K CA -0.020 56.193 56.287 -0.124 0.000 1.209 140 K CB -0.523 31.923 32.500 -0.090 0.000 1.484 140 K HN 0.388 nan 8.250 nan 0.000 0.283 141 Y N 0.440 120.729 120.300 -0.019 0.000 2.281 141 Y HA 0.317 4.867 4.550 0.000 0.000 0.337 141 Y C 1.546 177.432 175.900 -0.023 0.000 1.304 141 Y CA 0.587 58.672 58.100 -0.024 0.000 1.465 141 Y CB 0.931 39.374 38.460 -0.027 0.000 1.350 141 Y HN 0.470 nan 8.280 nan 0.000 0.575 142 G N 0.156 109.050 108.800 0.157 0.000 2.302 142 G HA2 -0.070 3.890 3.960 0.000 0.000 0.264 142 G HA3 -0.070 3.890 3.960 0.000 0.000 0.264 142 G C -1.767 173.156 174.900 0.039 0.000 1.335 142 G CA -0.866 44.279 45.100 0.074 0.000 0.982 142 G HN 0.540 nan 8.290 nan 0.000 0.473 143 D N 0.502 120.916 120.400 0.022 0.000 2.470 143 D HA 0.436 5.076 4.640 0.000 0.000 0.226 143 D C 1.356 177.663 176.300 0.011 0.000 1.196 143 D CA 0.196 54.203 54.000 0.012 0.000 0.979 143 D CB 0.738 41.545 40.800 0.012 0.000 1.059 143 D HN 0.268 nan 8.370 nan 0.000 0.515 144 V N 3.151 123.070 119.914 0.008 0.000 2.672 144 V HA -0.023 4.097 4.120 0.000 0.000 0.242 144 V C 1.876 177.972 176.094 0.003 0.000 1.059 144 V CA 0.717 63.019 62.300 0.002 0.000 1.081 144 V CB -0.093 31.727 31.823 -0.005 0.000 0.752 144 V HN 0.557 nan 8.190 nan 0.000 0.472 145 M N -0.426 119.175 119.600 0.001 0.000 2.371 145 M HA 0.286 4.766 4.480 0.000 0.000 0.246 145 M C 0.380 176.693 176.300 0.022 0.000 1.103 145 M CA 0.106 55.410 55.300 0.007 0.000 1.010 145 M CB -0.643 31.953 32.600 -0.007 0.000 1.457 145 M HN 0.379 nan 8.290 nan 0.000 0.486 146 N N 1.207 119.919 118.700 0.021 0.000 2.705 146 N HA -0.142 4.598 4.740 0.000 0.000 0.255 146 N C 1.008 176.556 175.510 0.064 0.000 1.008 146 N CA 0.251 53.324 53.050 0.037 0.000 0.742 146 N CB -1.124 37.390 38.487 0.045 0.000 0.906 146 N HN 0.148 nan 8.380 nan 0.000 0.541 147 V N -0.222 119.713 119.914 0.035 0.000 2.261 147 V HA -0.106 4.014 4.120 0.000 0.000 0.246 147 V C 1.405 177.601 176.094 0.170 0.000 1.047 147 V CA 1.568 63.902 62.300 0.056 0.000 1.015 147 V CB 0.024 31.763 31.823 -0.140 0.000 0.642 147 V HN 0.405 nan 8.190 nan 0.000 0.446 148 I N 0.408 121.027 120.570 0.082 0.000 2.447 148 I HA 0.504 4.674 4.170 0.000 0.000 0.287 148 I C -1.140 175.011 176.117 0.056 0.000 1.023 148 I CA -0.317 61.039 61.300 0.095 0.000 1.083 148 I CB 1.795 39.831 38.000 0.060 0.000 1.245 148 I HN 0.257 nan 8.210 nan 0.000 0.434 149 D N 5.467 125.904 120.400 0.062 0.000 2.717 149 D HA 0.782 5.422 4.640 0.000 0.000 0.223 149 D C -1.669 174.671 176.300 0.068 0.000 1.240 149 D CA -0.318 53.716 54.000 0.056 0.000 0.801 149 D CB 2.259 43.094 40.800 0.059 0.000 1.556 149 D HN 0.692 nan 8.370 nan 0.000 0.462 150 A N 2.504 125.367 122.820 0.072 0.000 2.532 150 A HA 0.629 4.949 4.320 0.000 0.000 0.296 150 A C -2.813 174.848 177.584 0.128 0.000 1.058 150 A CA -1.149 50.955 52.037 0.112 0.000 0.729 150 A CB 1.379 20.429 19.000 0.083 0.000 1.285 150 A HN 0.438 nan 8.150 nan 0.000 0.396 151 P HA 0.254 nan 4.420 nan 0.000 0.265 151 P C 1.012 178.468 177.300 0.260 0.000 1.193 151 P CA 0.538 63.734 63.100 0.160 0.000 0.765 151 P CB 1.174 32.931 31.700 0.096 0.000 0.823 152 A N 3.491 126.418 122.820 0.177 0.000 1.978 152 A HA -0.032 4.288 4.320 0.000 0.000 0.220 152 A C 1.120 178.892 177.584 0.312 0.000 1.170 152 A CA 1.897 54.053 52.037 0.198 0.000 0.636 152 A CB -0.922 18.141 19.000 0.105 0.000 0.810 152 A HN 0.742 nan 8.150 nan 0.000 0.448 153 T N -3.747 110.910 114.554 0.172 0.000 2.883 153 T HA 0.676 5.026 4.350 0.000 0.000 0.301 153 T C -0.866 173.753 174.700 -0.135 0.000 1.158 153 T CA -0.626 61.495 62.100 0.034 0.000 1.007 153 T CB 1.505 70.381 68.868 0.014 0.000 1.186 153 T HN 0.174 nan 8.240 nan 0.000 0.499 154 I N 1.769 122.161 120.570 -0.297 0.000 2.439 154 I HA 0.567 4.737 4.170 0.000 0.000 0.283 154 I C 0.635 176.630 176.117 -0.203 0.000 1.023 154 I CA -1.125 60.012 61.300 -0.272 0.000 1.100 154 I CB 1.413 39.171 38.000 -0.403 0.000 1.238 154 I HN 1.025 nan 8.210 nan 0.000 0.445 155 A N 4.692 127.438 122.820 -0.124 0.000 2.346 155 A HA 0.700 5.020 4.320 0.000 0.000 0.252 155 A C 0.657 178.189 177.584 -0.087 0.000 1.089 155 A CA -0.247 51.738 52.037 -0.088 0.000 0.797 155 A CB 0.439 19.407 19.000 -0.054 0.000 1.047 155 A HN 0.838 nan 8.150 nan 0.000 0.494 156 A N -0.057 122.731 122.820 -0.053 0.000 2.567 156 A HA 0.456 4.776 4.320 0.000 0.000 0.240 156 A C 1.622 179.175 177.584 -0.052 0.000 1.053 156 A CA 0.928 52.940 52.037 -0.043 0.000 0.755 156 A CB -1.020 17.978 19.000 -0.003 0.000 0.978 156 A HN 2.755 nan 8.150 nan 0.000 0.507 157 G N 0.707 109.470 108.800 -0.063 0.000 2.176 157 G HA2 0.148 4.108 3.960 0.000 0.000 0.253 157 G HA3 0.148 4.108 3.960 0.000 0.000 0.253 157 G C 0.521 175.388 174.900 -0.054 0.000 0.979 157 G CA 0.615 45.683 45.100 -0.053 0.000 0.641 157 G HN 2.197 nan 8.290 nan 0.000 0.530 158 A N -0.578 122.200 122.820 -0.069 0.000 2.281 158 A HA 0.881 5.201 4.320 0.000 0.000 0.329 158 A C 0.177 177.716 177.584 -0.074 0.000 1.122 158 A CA 0.539 52.537 52.037 -0.065 0.000 0.850 158 A CB 1.228 20.188 19.000 -0.067 0.000 1.207 158 A HN 0.702 nan 8.150 nan 0.000 0.495 159 T N 0.569 115.091 114.554 -0.053 0.000 2.812 159 T HA 0.625 4.975 4.350 0.000 0.000 0.282 159 T C 0.158 174.839 174.700 -0.032 0.000 0.990 159 T CA 0.021 62.096 62.100 -0.043 0.000 0.960 159 T CB 1.537 70.392 68.868 -0.021 0.000 0.948 159 T HN 1.054 nan 8.240 nan 0.000 0.438 160 G N 1.510 110.292 108.800 -0.030 0.000 2.432 160 G HA2 0.615 4.575 3.960 0.000 0.000 0.331 160 G HA3 0.615 4.575 3.960 0.000 0.000 0.331 160 G C -0.859 174.065 174.900 0.039 0.000 1.170 160 G CA -0.628 44.471 45.100 -0.001 0.000 0.943 160 G HN 0.508 nan 8.290 nan 0.000 0.483 161 E N 2.084 122.315 120.200 0.052 0.000 2.121 161 E HA 0.205 4.555 4.350 0.000 0.000 0.255 161 E C 0.108 176.761 176.600 0.087 0.000 0.906 161 E CA -0.258 56.179 56.400 0.062 0.000 0.745 161 E CB 1.584 31.310 29.700 0.043 0.000 1.155 161 E HN 0.331 nan 8.360 nan 0.000 0.424 162 L N 1.405 122.696 121.223 0.114 0.000 2.418 162 L HA 0.497 4.837 4.340 0.000 0.000 0.265 162 L C 0.484 177.412 176.870 0.097 0.000 1.143 162 L CA -0.197 54.717 54.840 0.123 0.000 0.809 162 L CB 0.549 42.710 42.059 0.170 0.000 1.124 162 L HN 0.186 nan 8.230 nan 0.000 0.456 163 T N 2.510 117.117 114.554 0.087 0.000 2.916 163 T HA 0.648 4.998 4.350 0.000 0.000 0.298 163 T C -0.737 174.004 174.700 0.069 0.000 1.031 163 T CA -0.498 61.647 62.100 0.074 0.000 0.993 163 T CB 2.163 71.095 68.868 0.107 0.000 1.045 163 T HN 0.478 nan 8.240 nan 0.000 0.454 164 M N 2.933 122.542 119.600 0.016 0.000 2.484 164 M HA 0.671 5.151 4.480 0.000 0.000 0.289 164 M C -2.435 173.807 176.300 -0.098 0.000 1.206 164 M CA -0.710 54.575 55.300 -0.024 0.000 0.892 164 M CB 1.760 34.322 32.600 -0.065 0.000 1.712 164 M HN 0.631 nan 8.290 nan 0.000 0.462 165 Y N 2.582 122.842 120.300 -0.067 0.000 2.462 165 Y HA 0.704 5.254 4.550 0.000 0.000 0.346 165 Y C -1.564 174.371 175.900 0.058 0.000 0.976 165 Y CA -0.328 57.842 58.100 0.116 0.000 1.044 165 Y CB 2.088 40.671 38.460 0.205 0.000 1.230 165 Y HN 0.621 nan 8.280 nan 0.000 0.455 166 Y N 1.424 122.008 120.300 0.472 0.000 2.477 166 Y HA 0.269 4.819 4.550 0.000 0.000 0.347 166 Y C -0.944 175.173 175.900 0.362 0.000 0.981 166 Y CA -1.521 56.759 58.100 0.301 0.000 1.033 166 Y CB 1.935 40.453 38.460 0.097 0.000 1.245 166 Y HN 0.646 nan 8.280 nan 0.000 0.455 167 W N 5.226 126.614 121.300 0.147 0.000 2.329 167 W HA 0.657 5.317 4.660 0.000 0.000 0.312 167 W C -1.857 174.685 176.519 0.039 0.000 1.054 167 W CA -1.016 56.404 57.345 0.126 0.000 1.245 167 W CB 1.406 30.899 29.460 0.054 0.000 1.255 167 W HN 0.306 nan 8.180 nan 0.000 0.436 168 V N 9.465 129.099 119.914 -0.467 0.000 2.334 168 V HA 0.184 4.304 4.120 0.000 0.000 0.267 168 V C -1.590 174.001 176.094 -0.838 0.000 1.040 168 V CA -1.552 60.472 62.300 -0.460 0.000 0.866 168 V CB 0.882 32.565 31.823 -0.234 0.000 1.019 168 V HN 0.367 nan 8.190 nan 0.000 0.468 169 P HA 0.392 nan 4.420 nan 0.000 0.282 169 P C 0.046 177.214 177.300 -0.220 0.000 1.249 169 P CA -0.297 62.593 63.100 -0.349 0.000 0.806 169 P CB 2.505 34.325 31.700 0.199 0.000 0.984 170 L N 1.256 122.401 121.223 -0.131 0.000 2.675 170 L HA 0.327 4.667 4.340 0.000 0.000 0.178 170 L C 1.365 178.358 176.870 0.206 0.000 1.135 170 L CA 0.095 54.885 54.840 -0.084 0.000 0.855 170 L CB -0.786 41.095 42.059 -0.296 0.000 1.235 170 L HN 0.323 nan 8.230 nan 0.000 0.499 171 A N -0.919 121.995 122.820 0.156 0.000 2.407 171 A HA -0.006 4.314 4.320 0.000 0.000 0.248 171 A C 0.515 178.265 177.584 0.277 0.000 1.082 171 A CA 0.017 52.171 52.037 0.195 0.000 0.785 171 A CB -0.003 19.075 19.000 0.129 0.000 1.020 171 A HN 0.356 nan 8.150 nan 0.000 0.489 172 Y N 2.225 122.526 120.300 0.002 0.000 2.181 172 Y HA -0.012 4.538 4.550 0.000 0.000 0.288 172 Y C 1.266 177.136 175.900 -0.050 0.000 1.146 172 Y CA 1.725 59.664 58.100 -0.270 0.000 1.164 172 Y CB 0.009 38.328 38.460 -0.234 0.000 0.982 172 Y HN 0.885 nan 8.280 nan 0.000 0.515 173 S N -2.433 113.246 115.700 -0.035 0.000 2.757 173 S HA 0.263 4.733 4.470 0.000 0.000 0.285 173 S C 0.367 174.954 174.600 -0.022 0.000 1.196 173 S CA -0.624 57.510 58.200 -0.109 0.000 0.856 173 S CB 1.066 64.178 63.200 -0.147 0.000 1.212 173 S HN 0.077 nan 8.310 nan 0.000 0.516 174 E N 1.074 121.232 120.200 -0.070 0.000 2.204 174 E HA -0.019 4.331 4.350 0.000 0.000 0.194 174 E C 1.715 178.295 176.600 -0.034 0.000 0.989 174 E CA 1.906 58.269 56.400 -0.063 0.000 0.824 174 E CB -0.368 29.267 29.700 -0.109 0.000 0.756 174 E HN 0.848 nan 8.360 nan 0.000 0.477 175 T N -2.447 112.098 114.554 -0.016 0.000 2.971 175 T HA 0.051 4.401 4.350 0.000 0.000 0.252 175 T C 0.474 175.188 174.700 0.022 0.000 1.022 175 T CA -0.292 61.806 62.100 -0.002 0.000 0.980 175 T CB 0.424 69.290 68.868 -0.004 0.000 1.044 175 T HN -0.201 nan 8.240 nan 0.000 0.501 176 D N 1.050 121.485 120.400 0.059 0.000 2.441 176 D HA 0.337 4.977 4.640 0.000 0.000 0.231 176 D C 0.821 177.163 176.300 0.070 0.000 1.073 176 D CA -0.677 53.370 54.000 0.078 0.000 0.850 176 D CB 0.998 41.908 40.800 0.185 0.000 1.062 176 D HN 0.186 nan 8.370 nan 0.000 0.524 177 L N 2.046 123.281 121.223 0.020 0.000 2.492 177 L HA 0.052 4.392 4.340 0.000 0.000 0.223 177 L C 0.907 177.773 176.870 -0.007 0.000 1.132 177 L CA 0.260 55.110 54.840 0.017 0.000 0.850 177 L CB -0.327 41.733 42.059 0.002 0.000 0.966 177 L HN 0.306 nan 8.230 nan 0.000 0.454 178 T N 1.106 115.623 114.554 -0.062 0.000 2.777 178 T HA 0.098 4.448 4.350 0.000 0.000 0.273 178 T C 1.240 175.914 174.700 -0.043 0.000 1.016 178 T CA 1.222 63.220 62.100 -0.169 0.000 1.156 178 T CB 0.370 68.974 68.868 -0.440 0.000 1.019 178 T HN 0.670 nan 8.240 nan 0.000 0.503 179 G N 1.757 110.555 108.800 -0.005 0.000 2.213 179 G HA2 -0.063 3.897 3.960 0.000 0.000 0.236 179 G HA3 -0.063 3.897 3.960 0.000 0.000 0.236 179 G C 0.347 175.319 174.900 0.119 0.000 0.991 179 G CA 0.018 45.205 45.100 0.146 0.000 0.629 179 G HN 1.220 nan 8.290 nan 0.000 0.517 180 A N -0.495 122.362 122.820 0.062 0.000 2.429 180 A HA 0.645 4.965 4.320 0.000 0.000 0.242 180 A C 0.408 178.012 177.584 0.033 0.000 1.088 180 A CA 0.814 52.870 52.037 0.032 0.000 0.784 180 A CB 0.830 19.841 19.000 0.017 0.000 1.038 180 A HN 1.214 nan 8.150 nan 0.000 0.501 181 V N 1.608 121.524 119.914 0.003 0.000 2.487 181 V HA 0.322 4.442 4.120 0.000 0.000 0.298 181 V C -0.567 175.539 176.094 0.019 0.000 1.028 181 V CA -0.506 61.808 62.300 0.024 0.000 0.860 181 V CB 1.403 33.228 31.823 0.005 0.000 0.991 181 V HN 0.775 nan 8.190 nan 0.000 0.427 182 L N 5.258 126.507 121.223 0.042 0.000 2.283 182 L HA 0.692 5.032 4.340 0.000 0.000 0.287 182 L C 0.609 177.505 176.870 0.044 0.000 1.073 182 L CA 0.284 55.147 54.840 0.039 0.000 0.822 182 L CB 0.874 42.967 42.059 0.057 0.000 1.186 182 L HN 0.742 nan 8.230 nan 0.000 0.436 183 A N 4.065 126.899 122.820 0.024 0.000 3.201 183 A HA 0.381 4.701 4.320 0.000 0.000 0.312 183 A C 0.131 177.730 177.584 0.026 0.000 1.011 183 A CA -0.319 51.731 52.037 0.022 0.000 0.987 183 A CB -0.890 18.108 19.000 -0.004 0.000 1.060 183 A HN 0.811 nan 8.150 nan 0.000 0.505 184 N N -0.932 117.810 118.700 0.071 0.000 2.282 184 N HA 0.194 4.934 4.740 0.000 0.000 0.240 184 N C -0.860 174.692 175.510 0.069 0.000 1.182 184 N CA -0.179 52.928 53.050 0.095 0.000 0.874 184 N CB 0.494 39.084 38.487 0.172 0.000 1.126 184 N HN 0.001 nan 8.380 nan 0.000 0.516 185 V N 1.732 121.678 119.914 0.053 0.000 2.288 185 V HA 0.382 4.502 4.120 0.000 0.000 0.266 185 V C -2.067 174.046 176.094 0.030 0.000 1.048 185 V CA -1.624 60.700 62.300 0.040 0.000 0.842 185 V CB 0.639 32.487 31.823 0.041 0.000 1.064 185 V HN 0.082 nan 8.190 nan 0.000 0.472 186 P HA 0.059 nan 4.420 nan 0.000 0.263 186 P C 0.582 177.891 177.300 0.015 0.000 1.175 186 P CA 0.745 63.856 63.100 0.019 0.000 0.761 186 P CB 0.524 32.234 31.700 0.016 0.000 0.794 187 Q N -0.294 119.512 119.800 0.011 0.000 7.827 187 Q HA -0.126 4.214 4.340 0.000 0.000 0.364 187 Q C 0.378 176.380 176.000 0.003 0.000 1.070 187 Q CA 0.899 56.705 55.803 0.005 0.000 0.532 187 Q CB -1.613 27.128 28.738 0.006 0.000 0.158 187 Q HN 0.478 nan 8.270 nan 0.000 0.886 188 S N 2.476 118.182 115.700 0.010 0.000 2.437 188 S HA 0.231 4.701 4.470 0.000 0.000 0.304 188 S C -0.156 174.451 174.600 0.012 0.000 1.167 188 S CA -0.008 58.199 58.200 0.011 0.000 1.106 188 S CB 0.023 63.238 63.200 0.024 0.000 1.099 188 S HN 0.226 nan 8.310 nan 0.000 0.524 189 K N 3.919 124.318 120.400 -0.003 0.000 2.240 189 K HA 0.446 4.766 4.320 0.000 0.000 0.237 189 K C -0.498 176.095 176.600 -0.012 0.000 1.027 189 K CA -0.980 55.306 56.287 -0.001 0.000 0.937 189 K CB 0.593 33.085 32.500 -0.014 0.000 1.171 189 K HN 0.500 nan 8.250 nan 0.000 0.479 190 Q N 0.325 120.126 119.800 0.003 0.000 2.235 190 Q HA 0.384 4.724 4.340 0.000 0.000 0.256 190 Q C -0.911 175.018 176.000 -0.120 0.000 0.951 190 Q CA -0.849 54.939 55.803 -0.025 0.000 0.890 190 Q CB 1.998 30.860 28.738 0.206 0.000 1.279 190 Q HN 0.368 nan 8.270 nan 0.000 0.444 191 R N 1.603 121.936 120.500 -0.278 0.000 2.451 191 R HA 0.420 4.760 4.340 0.000 0.000 0.307 191 R C -1.660 174.499 176.300 -0.234 0.000 0.965 191 R CA -0.798 55.175 56.100 -0.212 0.000 0.865 191 R CB 1.179 31.373 30.300 -0.177 0.000 1.174 191 R HN 0.412 nan 8.270 nan 0.000 0.455 192 L N 4.202 125.306 121.223 -0.197 0.000 2.353 192 L HA 0.396 4.736 4.340 0.000 0.000 0.270 192 L C -0.965 175.793 176.870 -0.186 0.000 1.003 192 L CA -0.296 54.413 54.840 -0.218 0.000 0.862 192 L CB 1.055 42.850 42.059 -0.440 0.000 1.221 192 L HN 0.389 nan 8.230 nan 0.000 0.430 193 K N 6.106 126.425 120.400 -0.135 0.000 2.227 193 K HA 0.558 4.878 4.320 0.000 0.000 0.280 193 K C -1.173 175.295 176.600 -0.220 0.000 1.041 193 K CA -0.403 55.804 56.287 -0.133 0.000 0.905 193 K CB 1.306 33.770 32.500 -0.061 0.000 1.068 193 K HN 0.538 nan 8.250 nan 0.000 0.470 194 L N 3.362 124.429 121.223 -0.260 0.000 2.325 194 L HA 0.324 4.664 4.340 0.000 0.000 0.281 194 L C -0.269 176.361 176.870 -0.401 0.000 1.004 194 L CA -0.551 54.008 54.840 -0.468 0.000 0.823 194 L CB 1.523 43.170 42.059 -0.687 0.000 1.236 194 L HN 0.527 nan 8.230 nan 0.000 0.415 195 E N 3.808 123.753 120.200 -0.425 0.000 2.114 195 E HA 0.392 4.742 4.350 0.000 0.000 0.266 195 E C -1.092 175.339 176.600 -0.282 0.000 0.896 195 E CA -0.454 55.811 56.400 -0.225 0.000 0.750 195 E CB 1.449 31.064 29.700 -0.142 0.000 1.121 195 E HN 0.261 nan 8.360 nan 0.000 0.413 196 F N 1.294 121.266 119.950 0.036 0.000 2.370 196 F HA 0.410 4.937 4.527 0.000 0.000 0.319 196 F C 1.102 176.926 175.800 0.040 0.000 1.129 196 F CA -0.737 57.300 58.000 0.061 0.000 1.109 196 F CB 0.678 39.794 39.000 0.192 0.000 1.262 196 F HN 0.400 nan 8.300 nan 0.000 0.534 197 A N 1.626 124.590 122.820 0.240 0.000 2.406 197 A HA 0.446 4.766 4.320 0.000 0.000 0.243 197 A C -0.306 177.328 177.584 0.085 0.000 1.082 197 A CA -0.275 51.864 52.037 0.170 0.000 0.786 197 A CB -0.061 19.094 19.000 0.260 0.000 1.029 197 A HN 0.856 nan 8.150 nan 0.000 0.495 198 N N -0.668 118.153 118.700 0.200 0.000 3.157 198 N HA 0.238 4.978 4.740 0.000 0.000 0.291 198 N C -0.070 175.694 175.510 0.424 0.000 1.515 198 N CA -0.826 52.375 53.050 0.252 0.000 0.807 198 N CB 0.109 38.709 38.487 0.188 0.000 1.672 198 N HN 0.288 nan 8.380 nan 0.000 0.592 199 N N -0.186 118.787 118.700 0.455 0.000 2.272 199 N HA -0.093 4.647 4.740 0.000 0.000 0.185 199 N C 0.451 176.147 175.510 0.309 0.000 1.014 199 N CA 0.847 54.177 53.050 0.468 0.000 0.870 199 N CB -0.495 38.248 38.487 0.428 0.000 0.975 199 N HN 0.482 nan 8.380 nan 0.000 0.433 200 N N -0.143 118.684 118.700 0.212 0.000 2.171 200 N HA -0.073 4.667 4.740 0.000 0.000 0.184 200 N C 1.889 177.463 175.510 0.107 0.000 1.021 200 N CA 1.618 54.761 53.050 0.154 0.000 0.854 200 N CB -0.575 37.987 38.487 0.125 0.000 0.994 200 N HN 0.459 nan 8.380 nan 0.000 0.426 201 T N -1.963 112.644 114.554 0.088 0.000 3.009 201 T HA 0.254 4.604 4.350 0.000 0.000 0.258 201 T C 1.907 176.587 174.700 -0.033 0.000 1.063 201 T CA 0.738 62.871 62.100 0.055 0.000 1.139 201 T CB -0.094 68.826 68.868 0.087 0.000 0.890 201 T HN 0.103 nan 8.240 nan 0.000 0.471 202 A N 0.627 123.335 122.820 -0.187 0.000 2.067 202 A HA 0.415 4.735 4.320 0.000 0.000 0.217 202 A C 0.423 177.564 177.584 -0.740 0.000 1.156 202 A CA 0.051 51.761 52.037 -0.544 0.000 0.683 202 A CB -0.479 17.987 19.000 -0.890 0.000 0.808 202 A HN 0.589 nan 8.150 nan 0.000 0.455 203 F N -0.494 119.508 119.950 0.086 0.000 2.477 203 F HA 0.640 5.167 4.527 0.000 0.000 0.335 203 F C 0.281 176.111 175.800 0.051 0.000 1.130 203 F CA -0.758 57.278 58.000 0.060 0.000 0.948 203 F CB 1.741 40.757 39.000 0.026 0.000 1.154 203 F HN 0.073 nan 8.300 nan 0.000 0.439 204 A N 2.336 125.269 122.820 0.189 0.000 2.318 204 A HA 0.853 5.173 4.320 0.000 0.000 0.324 204 A C -0.201 177.440 177.584 0.094 0.000 1.170 204 A CA -0.606 51.496 52.037 0.109 0.000 0.810 204 A CB 0.714 19.747 19.000 0.054 0.000 1.198 204 A HN 0.906 nan 8.150 nan 0.000 0.484 205 A N 1.650 124.513 122.820 0.072 0.000 2.346 205 A HA 0.531 4.851 4.320 0.000 0.000 0.252 205 A C 0.422 178.022 177.584 0.028 0.000 1.089 205 A CA -0.289 51.775 52.037 0.044 0.000 0.797 205 A CB -0.022 19.002 19.000 0.040 0.000 1.047 205 A HN 1.194 nan 8.150 nan 0.000 0.494 206 V N 1.035 120.955 119.914 0.011 0.000 2.694 206 V HA 0.375 4.495 4.120 0.000 0.000 0.306 206 V C 1.693 177.791 176.094 0.008 0.000 1.054 206 V CA 1.832 64.135 62.300 0.005 0.000 1.161 206 V CB 0.055 31.875 31.823 -0.006 0.000 0.916 206 V HN 1.959 nan 8.190 nan 0.000 0.490 207 G N 3.296 112.099 108.800 0.006 0.000 2.225 207 G HA2 -0.149 3.811 3.960 0.000 0.000 0.254 207 G HA3 -0.149 3.811 3.960 0.000 0.000 0.254 207 G C 0.435 175.340 174.900 0.008 0.000 0.988 207 G CA 0.308 45.410 45.100 0.004 0.000 0.625 207 G HN 1.506 nan 8.290 nan 0.000 0.527 208 A N -0.153 122.677 122.820 0.017 0.000 2.271 208 A HA 0.644 4.964 4.320 0.000 0.000 0.288 208 A C 0.518 178.119 177.584 0.027 0.000 1.094 208 A CA 0.156 52.207 52.037 0.024 0.000 0.828 208 A CB 0.366 19.387 19.000 0.035 0.000 1.091 208 A HN 0.542 nan 8.150 nan 0.000 0.493 209 N N 1.179 119.899 118.700 0.033 0.000 2.431 209 N HA 0.139 4.879 4.740 0.000 0.000 0.265 209 N C -1.697 173.834 175.510 0.036 0.000 1.184 209 N CA -1.438 51.646 53.050 0.057 0.000 0.943 209 N CB 0.983 39.505 38.487 0.058 0.000 1.080 209 N HN 0.350 nan 8.380 nan 0.000 0.477 210 P HA -0.024 nan 4.420 nan 0.000 0.255 210 P C 1.532 178.655 177.300 -0.295 0.000 1.248 210 P CA -0.115 62.910 63.100 -0.124 0.000 0.807 210 P CB 0.462 32.063 31.700 -0.164 0.000 1.150 211 L N 1.422 122.492 121.223 -0.255 0.000 2.010 211 L HA -0.193 4.147 4.340 0.000 0.000 0.219 211 L C 1.762 178.443 176.870 -0.315 0.000 1.077 211 L CA 2.205 56.786 54.840 -0.432 0.000 0.773 211 L CB -0.880 41.148 42.059 -0.053 0.000 0.892 211 L HN -0.119 nan 8.230 nan 0.000 0.436 212 E N -0.202 119.960 120.200 -0.064 0.000 2.474 212 E HA 0.312 4.662 4.350 0.000 0.000 0.195 212 E C 0.644 177.271 176.600 0.044 0.000 1.039 212 E CA 0.585 57.033 56.400 0.080 0.000 0.881 212 E CB -0.005 29.774 29.700 0.132 0.000 0.970 212 E HN 0.566 nan 8.360 nan 0.000 0.486 213 A N 0.687 123.482 122.820 -0.042 0.000 2.271 213 A HA 0.482 4.802 4.320 0.000 0.000 0.288 213 A C 1.116 178.655 177.584 -0.075 0.000 1.094 213 A CA -0.395 51.609 52.037 -0.055 0.000 0.828 213 A CB 0.483 19.456 19.000 -0.046 0.000 1.091 213 A HN 0.051 nan 8.150 nan 0.000 0.493 214 I N -1.338 119.175 120.570 -0.096 0.000 2.810 214 I HA 0.116 4.286 4.170 0.000 0.000 0.262 214 I C -0.376 175.543 176.117 -0.330 0.000 1.131 214 I CA 0.670 61.875 61.300 -0.157 0.000 1.453 214 I CB 0.005 37.962 38.000 -0.073 0.000 1.161 214 I HN 0.593 nan 8.210 nan 0.000 0.444 215 Y N 0.354 120.675 120.300 0.035 0.000 2.512 215 Y HA 0.554 5.104 4.550 0.000 0.000 0.348 215 Y C -0.276 175.686 175.900 0.103 0.000 0.990 215 Y CA -0.736 57.426 58.100 0.103 0.000 1.033 215 Y CB 1.787 40.370 38.460 0.206 0.000 1.259 215 Y HN -0.068 nan 8.280 nan 0.000 0.461 216 Q N 1.550 121.473 119.800 0.205 0.000 2.359 216 Q HA 0.768 5.108 4.340 0.000 0.000 0.274 216 Q C -1.020 175.035 176.000 0.091 0.000 1.074 216 Q CA -0.656 55.219 55.803 0.119 0.000 0.810 216 Q CB 2.586 31.349 28.738 0.042 0.000 1.342 216 Q HN 0.965 nan 8.270 nan 0.000 0.427 217 G N 0.449 109.278 108.800 0.048 0.000 2.321 217 G HA2 0.376 4.336 3.960 0.000 0.000 0.298 217 G HA3 0.376 4.336 3.960 0.000 0.000 0.298 217 G C -0.370 174.495 174.900 -0.059 0.000 1.385 217 G CA -0.140 44.957 45.100 -0.004 0.000 0.856 217 G HN 0.682 nan 8.290 nan 0.000 0.584 218 A N -0.842 121.912 122.820 -0.110 0.000 2.178 218 A HA 0.353 4.673 4.320 0.000 0.000 0.218 218 A C 2.157 179.502 177.584 -0.399 0.000 1.157 218 A CA 2.527 54.451 52.037 -0.188 0.000 0.689 218 A CB -0.362 18.533 19.000 -0.176 0.000 0.787 218 A HN 1.921 nan 8.150 nan 0.000 0.465 219 G N -1.729 106.847 108.800 -0.373 0.000 3.126 219 G HA2 0.333 4.293 3.960 0.000 0.000 0.224 219 G HA3 0.333 4.293 3.960 0.000 0.000 0.224 219 G C 1.321 176.120 174.900 -0.168 0.000 1.142 219 G CA 0.843 45.670 45.100 -0.455 0.000 0.759 219 G HN 0.585 nan 8.290 nan 0.000 0.550 220 A N 1.597 124.354 122.820 -0.104 0.000 1.903 220 A HA 0.040 4.360 4.320 0.000 0.000 0.219 220 A C 2.778 180.346 177.584 -0.027 0.000 1.191 220 A CA 2.412 54.430 52.037 -0.033 0.000 0.638 220 A CB -0.827 18.217 19.000 0.073 0.000 0.823 220 A HN 0.857 nan 8.150 nan 0.000 0.451 221 A N -0.819 122.019 122.820 0.029 0.000 2.032 221 A HA -0.174 4.146 4.320 0.000 0.000 0.221 221 A C 1.416 179.007 177.584 0.012 0.000 1.165 221 A CA 1.817 53.885 52.037 0.050 0.000 0.645 221 A CB -0.372 18.674 19.000 0.077 0.000 0.807 221 A HN 0.503 nan 8.150 nan 0.000 0.453 222 D N -1.202 119.196 120.400 -0.003 0.000 2.388 222 D HA 0.183 4.823 4.640 0.000 0.000 0.221 222 D C -0.423 175.762 176.300 -0.192 0.000 1.133 222 D CA -0.019 53.949 54.000 -0.055 0.000 0.831 222 D CB -0.095 40.703 40.800 -0.003 0.000 0.962 222 D HN 0.284 nan 8.370 nan 0.000 0.502 223 C N 1.161 120.226 119.300 -0.390 0.000 2.401 223 C HA 0.459 4.919 4.460 0.000 0.000 0.365 223 C C 0.600 175.162 174.990 -0.714 0.000 1.250 223 C CA -0.472 58.066 59.018 -0.799 0.000 2.131 223 C CB 0.785 27.550 27.740 -1.625 0.000 2.445 223 C HN 0.206 nan 8.230 nan 0.000 0.550 224 E N 0.665 120.567 120.200 -0.496 0.000 2.343 224 E HA 0.362 4.712 4.350 0.000 0.000 0.278 224 E C -1.376 175.244 176.600 0.033 0.000 0.910 224 E CA -0.485 55.870 56.400 -0.076 0.000 0.757 224 E CB 1.563 31.265 29.700 0.003 0.000 1.218 224 E HN 0.486 nan 8.360 nan 0.000 0.435 225 F N 1.758 121.858 119.950 0.250 0.000 2.459 225 F HA 0.055 4.582 4.527 0.000 0.000 0.346 225 F C 1.810 177.648 175.800 0.063 0.000 1.128 225 F CA 0.354 58.456 58.000 0.171 0.000 1.268 225 F CB 0.769 39.853 39.000 0.140 0.000 1.161 225 F HN 0.496 nan 8.300 nan 0.000 0.583 226 E N 1.219 121.553 120.200 0.224 0.000 2.201 226 E HA 0.042 4.392 4.350 0.000 0.000 0.193 226 E C -0.212 176.422 176.600 0.058 0.000 0.957 226 E CA 0.576 57.037 56.400 0.102 0.000 0.858 226 E CB 0.357 30.087 29.700 0.050 0.000 0.816 226 E HN 0.803 nan 8.360 nan 0.000 0.475 227 E N -0.503 119.723 120.200 0.043 0.000 2.403 227 E HA 0.504 4.854 4.350 0.000 0.000 0.280 227 E C -1.137 175.302 176.600 -0.268 0.000 1.101 227 E CA -0.523 55.787 56.400 -0.151 0.000 0.856 227 E CB 0.955 30.566 29.700 -0.148 0.000 1.303 227 E HN -0.134 nan 8.360 nan 0.000 0.441 228 I N 0.939 121.099 120.570 -0.683 0.000 2.686 228 I HA 0.548 4.718 4.170 0.000 0.000 0.295 228 I C -0.975 174.609 176.117 -0.889 0.000 1.114 228 I CA -0.939 59.883 61.300 -0.796 0.000 1.038 228 I CB 2.285 39.580 38.000 -1.175 0.000 1.238 228 I HN 0.562 nan 8.210 nan 0.000 0.420 229 S N 4.075 119.484 115.700 -0.485 0.000 2.549 229 S HA 0.776 5.246 4.470 0.000 0.000 0.280 229 S C -1.579 172.922 174.600 -0.164 0.000 1.109 229 S CA -0.434 57.554 58.200 -0.353 0.000 0.905 229 S CB 1.389 64.448 63.200 -0.235 0.000 1.081 229 S HN 0.472 nan 8.310 nan 0.000 0.477 230 Y N -0.036 120.177 120.300 -0.145 0.000 2.553 230 Y HA 0.835 5.385 4.550 0.000 0.000 0.347 230 Y C -0.873 175.004 175.900 -0.039 0.000 1.019 230 Y CA -0.883 57.197 58.100 -0.034 0.000 1.032 230 Y CB 1.409 39.932 38.460 0.105 0.000 1.284 230 Y HN 0.421 nan 8.280 nan 0.000 0.466 231 T N 2.954 117.642 114.554 0.225 0.000 3.011 231 T HA 0.504 4.854 4.350 0.000 0.000 0.303 231 T C -1.437 173.359 174.700 0.159 0.000 0.997 231 T CA -0.638 61.508 62.100 0.078 0.000 1.007 231 T CB 1.368 70.223 68.868 -0.022 0.000 1.017 231 T HN 0.625 nan 8.240 nan 0.000 0.443 232 V N 4.199 124.184 119.914 0.119 0.000 2.394 232 V HA 0.466 4.586 4.120 0.000 0.000 0.282 232 V C -1.086 175.037 176.094 0.049 0.000 1.031 232 V CA -0.741 61.653 62.300 0.157 0.000 0.881 232 V CB 0.761 32.667 31.823 0.138 0.000 0.982 232 V HN 0.811 nan 8.190 nan 0.000 0.451 233 Y N 3.110 123.590 120.300 0.300 0.000 2.335 233 Y HA 0.483 5.033 4.550 0.000 0.000 0.338 233 Y C 0.331 176.425 175.900 0.324 0.000 0.977 233 Y CA -0.298 57.975 58.100 0.289 0.000 1.114 233 Y CB 1.630 40.254 38.460 0.274 0.000 1.182 233 Y HN 0.561 nan 8.280 nan 0.000 0.463 234 Q N 1.943 122.000 119.800 0.428 0.000 2.257 234 Q HA 0.394 4.734 4.340 0.000 0.000 0.255 234 Q C -0.747 175.393 176.000 0.233 0.000 0.920 234 Q CA -0.551 55.401 55.803 0.249 0.000 0.927 234 Q CB 1.294 30.199 28.738 0.279 0.000 1.229 234 Q HN 0.658 nan 8.270 nan 0.000 0.433 235 S N 4.176 119.908 115.700 0.053 0.000 2.438 235 S HA 0.483 4.953 4.470 0.000 0.000 0.293 235 S C -1.570 173.167 174.600 0.229 0.000 1.141 235 S CA -0.417 57.899 58.200 0.194 0.000 1.080 235 S CB 0.038 63.442 63.200 0.339 0.000 0.978 235 S HN 0.532 nan 8.310 nan 0.000 0.479 236 Y N 3.146 123.454 120.300 0.013 0.000 2.358 236 Y HA 0.456 5.006 4.550 0.000 0.000 0.324 236 Y C -0.964 174.920 175.900 -0.027 0.000 1.123 236 Y CA -1.297 56.796 58.100 -0.013 0.000 1.067 236 Y CB 0.527 38.983 38.460 -0.005 0.000 1.230 236 Y HN 0.359 nan 8.280 nan 0.000 0.429 237 L N 5.409 126.683 121.223 0.085 0.000 2.774 237 L HA 0.020 4.360 4.340 0.000 0.000 0.279 237 L C -0.346 176.577 176.870 0.089 0.000 1.137 237 L CA 1.237 56.078 54.840 0.001 0.000 1.021 237 L CB -0.403 41.653 42.059 -0.006 0.000 1.366 237 L HN 0.808 nan 8.230 nan 0.000 0.471 238 D N 2.592 123.031 120.400 0.065 0.000 2.440 238 D HA 0.209 4.849 4.640 0.000 0.000 0.258 238 D C -0.049 176.357 176.300 0.177 0.000 1.092 238 D CA -0.102 54.000 54.000 0.170 0.000 1.016 238 D CB 1.028 41.904 40.800 0.127 0.000 1.141 238 D HN 0.354 nan 8.370 nan 0.000 0.552 239 Q N -0.008 119.878 119.800 0.143 0.000 2.460 239 Q HA -0.188 4.152 4.340 0.000 0.000 0.311 239 Q C -0.416 175.615 176.000 0.052 0.000 1.396 239 Q CA 0.076 55.942 55.803 0.105 0.000 0.838 239 Q CB -1.495 27.318 28.738 0.126 0.000 1.140 239 Q HN 0.422 nan 8.270 nan 0.000 0.415 240 L N 1.708 122.900 121.223 -0.052 0.000 2.506 240 L HA 0.137 4.477 4.340 0.000 0.000 0.281 240 L C -1.172 175.683 176.870 -0.024 0.000 1.228 240 L CA -1.154 53.594 54.840 -0.153 0.000 0.850 240 L CB -0.326 41.413 42.059 -0.534 0.000 1.110 240 L HN 0.090 nan 8.230 nan 0.000 0.496 241 P HA 0.163 nan 4.420 nan 0.000 0.276 241 P C -0.905 176.498 177.300 0.171 0.000 1.230 241 P CA -0.211 62.937 63.100 0.081 0.000 0.776 241 P CB 1.459 33.192 31.700 0.054 0.000 0.888 242 V N 2.813 122.835 119.914 0.179 0.000 2.513 242 V HA 0.744 4.864 4.120 0.000 0.000 0.299 242 V C 0.880 177.034 176.094 0.099 0.000 1.035 242 V CA -0.106 62.308 62.300 0.191 0.000 0.889 242 V CB 1.628 33.547 31.823 0.162 0.000 0.988 242 V HN 0.899 nan 8.190 nan 0.000 0.440 243 G N 1.980 110.826 108.800 0.077 0.000 3.243 243 G HA2 0.377 4.337 3.960 0.000 0.000 0.248 243 G HA3 0.377 4.337 3.960 0.000 0.000 0.248 243 G C -0.042 174.874 174.900 0.026 0.000 1.267 243 G CA -0.303 44.826 45.100 0.047 0.000 0.906 243 G HN 0.513 nan 8.290 nan 0.000 0.592 244 Q N -0.254 119.557 119.800 0.018 0.000 2.472 244 Q HA 0.036 4.376 4.340 0.000 0.000 0.208 244 Q C 0.579 176.579 176.000 0.001 0.000 0.958 244 Q CA 0.509 56.317 55.803 0.007 0.000 0.932 244 Q CB 0.183 28.925 28.738 0.007 0.000 1.007 244 Q HN 0.294 nan 8.270 nan 0.000 0.508 245 N N 0.109 118.813 118.700 0.006 0.000 2.279 245 N HA 0.165 4.905 4.740 0.000 0.000 0.226 245 N C 0.217 175.721 175.510 -0.010 0.000 1.126 245 N CA 0.696 53.746 53.050 0.001 0.000 0.846 245 N CB 1.040 39.533 38.487 0.011 0.000 1.050 245 N HN 0.292 nan 8.380 nan 0.000 0.502 246 G N 0.510 109.290 108.800 -0.033 0.000 2.525 246 G HA2 -0.300 3.660 3.960 0.000 0.000 0.248 246 G HA3 -0.300 3.660 3.960 0.000 0.000 0.248 246 G C -0.429 174.478 174.900 0.011 0.000 1.238 246 G CA -0.688 44.355 45.100 -0.096 0.000 0.926 246 G HN 0.308 nan 8.290 nan 0.000 0.574 247 Y N 0.227 120.538 120.300 0.019 0.000 2.712 247 Y HA 0.283 4.833 4.550 0.000 0.000 0.333 247 Y C 1.530 177.441 175.900 0.019 0.000 1.225 247 Y CA -0.216 57.897 58.100 0.022 0.000 1.499 247 Y CB 0.288 38.763 38.460 0.025 0.000 1.288 247 Y HN 0.334 nan 8.280 nan 0.000 0.575 248 I N 6.140 126.828 120.570 0.198 0.000 2.308 248 I HA 0.128 4.298 4.170 0.000 0.000 0.293 248 I C -0.605 175.558 176.117 0.077 0.000 1.078 248 I CA 0.250 61.612 61.300 0.103 0.000 1.292 248 I CB 0.001 38.045 38.000 0.073 0.000 1.423 248 I HN 0.340 nan 8.210 nan 0.000 0.493 249 L N 8.631 129.896 121.223 0.070 0.000 2.408 249 L HA 0.508 4.848 4.340 0.000 0.000 0.268 249 L C -2.349 174.537 176.870 0.026 0.000 0.986 249 L CA -1.871 52.995 54.840 0.044 0.000 0.820 249 L CB 2.277 44.375 42.059 0.064 0.000 1.303 249 L HN 0.355 nan 8.230 nan 0.000 0.411 250 P HA 0.160 nan 4.420 nan 0.000 0.273 250 P C 0.698 177.997 177.300 -0.003 0.000 1.428 250 P CA -0.230 62.868 63.100 -0.002 0.000 0.995 250 P CB 0.699 32.392 31.700 -0.012 0.000 1.286 251 L N 2.660 123.884 121.223 0.002 0.000 2.079 251 L HA -0.175 4.165 4.340 0.000 0.000 0.210 251 L C 2.410 179.272 176.870 -0.013 0.000 1.081 251 L CA 1.384 56.225 54.840 0.002 0.000 0.752 251 L CB -0.535 41.528 42.059 0.007 0.000 0.896 251 L HN 0.272 nan 8.230 nan 0.000 0.433 252 I N -0.473 120.081 120.570 -0.028 0.000 2.233 252 I HA -0.243 3.927 4.170 0.000 0.000 0.243 252 I C 2.110 178.185 176.117 -0.070 0.000 1.093 252 I CA 1.024 62.294 61.300 -0.049 0.000 1.380 252 I CB -0.430 37.534 38.000 -0.060 0.000 1.067 252 I HN 0.207 nan 8.210 nan 0.000 0.413 253 D N 1.310 121.669 120.400 -0.067 0.000 2.106 253 D HA -0.178 4.462 4.640 0.000 0.000 0.191 253 D C 2.163 178.431 176.300 -0.053 0.000 0.997 253 D CA 1.481 55.433 54.000 -0.080 0.000 0.834 253 D CB -0.395 40.374 40.800 -0.052 0.000 0.956 253 D HN 0.271 nan 8.370 nan 0.000 0.448 254 L N 0.306 121.517 121.223 -0.019 0.000 2.551 254 L HA -0.012 4.328 4.340 0.000 0.000 0.228 254 L C 1.520 178.402 176.870 0.021 0.000 1.153 254 L CA 0.704 55.550 54.840 0.009 0.000 0.851 254 L CB -0.235 41.836 42.059 0.020 0.000 0.959 254 L HN 0.031 nan 8.230 nan 0.000 0.451 255 S N -3.264 112.434 115.700 -0.003 0.000 2.663 255 S HA 0.180 4.650 4.470 0.000 0.000 0.243 255 S C 0.502 175.089 174.600 -0.023 0.000 1.009 255 S CA -0.558 57.644 58.200 0.003 0.000 0.988 255 S CB 0.182 63.383 63.200 0.001 0.000 0.896 255 S HN 0.085 nan 8.310 nan 0.000 0.502 256 T N 2.763 117.286 114.554 -0.051 0.000 2.855 256 T HA 0.638 4.988 4.350 0.000 0.000 0.281 256 T C -0.318 174.346 174.700 -0.061 0.000 1.007 256 T CA -0.610 61.428 62.100 -0.103 0.000 1.009 256 T CB 1.370 70.100 68.868 -0.230 0.000 0.983 256 T HN 0.229 nan 8.240 nan 0.000 0.455 257 L N 1.953 123.149 121.223 -0.046 0.000 2.365 257 L HA 0.681 5.021 4.340 0.000 0.000 0.267 257 L C -1.107 175.878 176.870 0.192 0.000 1.033 257 L CA -1.201 53.644 54.840 0.008 0.000 0.802 257 L CB 0.987 42.956 42.059 -0.149 0.000 1.267 257 L HN 0.635 nan 8.230 nan 0.000 0.457 258 Y N 1.323 121.657 120.300 0.057 0.000 2.287 258 Y HA 0.444 4.994 4.550 0.000 0.000 0.325 258 Y C -1.524 174.318 175.900 -0.097 0.000 1.139 258 Y CA -1.289 56.904 58.100 0.155 0.000 1.167 258 Y CB 0.820 39.504 38.460 0.374 0.000 1.158 258 Y HN 0.526 nan 8.280 nan 0.000 0.434 259 N N 4.843 123.105 118.700 -0.729 0.000 2.312 259 N HA 0.646 5.386 4.740 0.000 0.000 0.296 259 N C -1.896 173.103 175.510 -0.851 0.000 1.193 259 N CA -0.604 51.946 53.050 -0.833 0.000 0.773 259 N CB 2.486 40.480 38.487 -0.821 0.000 1.435 259 N HN 0.494 nan 8.380 nan 0.000 0.484 260 L N 0.731 121.655 121.223 -0.498 0.000 2.346 260 L HA 0.521 4.861 4.340 0.000 0.000 0.276 260 L C 0.023 176.877 176.870 -0.027 0.000 1.006 260 L CA -0.212 54.506 54.840 -0.204 0.000 0.817 260 L CB 1.448 43.351 42.059 -0.260 0.000 1.272 260 L HN 0.478 nan 8.230 nan 0.000 0.421 261 E N 2.079 122.401 120.200 0.203 0.000 2.412 261 E HA 0.476 4.826 4.350 0.000 0.000 0.279 261 E C -1.537 175.152 176.600 0.148 0.000 0.984 261 E CA -0.916 55.599 56.400 0.191 0.000 0.788 261 E CB 2.972 32.852 29.700 0.299 0.000 1.277 261 E HN 0.644 nan 8.360 nan 0.000 0.455 262 N N -0.135 118.589 118.700 0.040 0.000 2.455 262 N HA 0.533 5.273 4.740 0.000 0.000 0.278 262 N C -1.268 174.269 175.510 0.046 0.000 1.291 262 N CA -0.575 52.429 53.050 -0.076 0.000 0.780 262 N CB 2.113 40.432 38.487 -0.281 0.000 1.520 262 N HN 0.490 nan 8.380 nan 0.000 0.486 263 S N -1.255 114.481 115.700 0.061 0.000 2.656 263 S HA 0.862 5.332 4.470 0.000 0.000 0.273 263 S C -1.496 173.173 174.600 0.114 0.000 1.168 263 S CA -0.959 57.305 58.200 0.107 0.000 0.817 263 S CB 1.236 64.524 63.200 0.146 0.000 1.146 263 S HN 1.035 nan 8.310 nan 0.000 0.475 264 A N 0.945 123.838 122.820 0.121 0.000 2.355 264 A HA 0.810 5.130 4.320 0.000 0.000 0.317 264 A C -1.026 176.636 177.584 0.130 0.000 1.094 264 A CA -0.677 51.438 52.037 0.130 0.000 0.764 264 A CB 1.256 20.334 19.000 0.130 0.000 1.230 264 A HN 0.614 nan 8.150 nan 0.000 0.448 265 Q N 0.383 120.279 119.800 0.159 0.000 2.353 265 Q HA 0.735 5.075 4.340 0.000 0.000 0.268 265 Q C -0.555 175.593 176.000 0.247 0.000 1.045 265 Q CA -0.437 55.505 55.803 0.232 0.000 0.811 265 Q CB 2.216 31.141 28.738 0.313 0.000 1.305 265 Q HN 0.978 nan 8.270 nan 0.000 0.447 266 A N -0.278 122.697 122.820 0.259 0.000 2.435 266 A HA 0.911 5.231 4.320 0.000 0.000 0.296 266 A C 0.305 178.034 177.584 0.242 0.000 1.147 266 A CA -0.169 51.941 52.037 0.121 0.000 0.775 266 A CB 1.541 20.581 19.000 0.066 0.000 1.340 266 A HN 0.975 nan 8.150 nan 0.000 0.427 267 G N -0.854 107.981 108.800 0.059 0.000 2.157 267 G HA2 0.023 3.983 3.960 0.000 0.000 0.118 267 G HA3 0.023 3.983 3.960 0.000 0.000 0.118 267 G C -0.462 174.486 174.900 0.079 0.000 1.032 267 G CA -0.127 45.080 45.100 0.178 0.000 0.697 267 G HN 0.741 nan 8.290 nan 0.000 0.495 268 L N 1.971 123.001 121.223 -0.322 0.000 2.371 268 L HA 0.735 5.075 4.340 0.000 0.000 0.272 268 L C 0.902 177.693 176.870 -0.131 0.000 1.124 268 L CA 0.464 55.074 54.840 -0.383 0.000 0.816 268 L CB 1.617 43.293 42.059 -0.638 0.000 1.129 268 L HN 0.404 nan 8.230 nan 0.000 0.448 269 T N 0.381 114.892 114.554 -0.071 0.000 2.933 269 T HA 0.537 4.887 4.350 0.000 0.000 0.305 269 T C -2.830 171.843 174.700 -0.045 0.000 1.092 269 T CA -2.337 59.741 62.100 -0.036 0.000 1.008 269 T CB 1.805 70.671 68.868 -0.003 0.000 1.102 269 T HN 0.140 nan 8.240 nan 0.000 0.469 270 P HA 0.127 nan 4.420 nan 0.000 0.261 270 P C 0.215 177.489 177.300 -0.043 0.000 1.173 270 P CA 0.735 63.811 63.100 -0.040 0.000 0.760 270 P CB -0.170 31.515 31.700 -0.025 0.000 0.783 271 N N -1.125 117.535 118.700 -0.068 0.000 2.778 271 N HA -0.154 4.586 4.740 0.000 0.000 0.249 271 N C -0.689 174.790 175.510 -0.051 0.000 1.069 271 N CA 0.293 53.304 53.050 -0.065 0.000 0.831 271 N CB -1.408 37.062 38.487 -0.028 0.000 1.142 271 N HN 0.130 nan 8.380 nan 0.000 0.573 272 V N 0.632 120.514 119.914 -0.053 0.000 2.513 272 V HA 0.258 4.378 4.120 0.000 0.000 0.299 272 V C 0.019 176.097 176.094 -0.027 0.000 1.035 272 V CA -0.714 61.576 62.300 -0.016 0.000 0.889 272 V CB 1.794 33.625 31.823 0.013 0.000 0.988 272 V HN 0.016 nan 8.190 nan 0.000 0.440 273 D N 3.251 123.652 120.400 0.003 0.000 2.382 273 D HA 0.141 4.781 4.640 0.000 0.000 0.259 273 D C -0.549 175.780 176.300 0.048 0.000 1.224 273 D CA 0.414 54.416 54.000 0.004 0.000 0.894 273 D CB 0.415 41.251 40.800 0.059 0.000 1.127 273 D HN 0.350 nan 8.370 nan 0.000 0.487 274 F N 3.666 123.534 119.950 -0.137 0.000 2.391 274 F HA 0.306 4.833 4.527 0.000 0.000 0.359 274 F C -0.625 175.120 175.800 -0.091 0.000 1.122 274 F CA -0.746 57.184 58.000 -0.117 0.000 1.120 274 F CB 0.728 39.627 39.000 -0.167 0.000 1.142 274 F HN -0.004 nan 8.300 nan 0.000 0.483 275 V N 7.062 126.719 119.914 -0.427 0.000 2.384 275 V HA 0.364 4.484 4.120 0.000 0.000 0.287 275 V C -0.581 175.263 176.094 -0.416 0.000 1.020 275 V CA -0.876 61.239 62.300 -0.309 0.000 0.850 275 V CB 1.455 33.161 31.823 -0.195 0.000 0.987 275 V HN 0.483 nan 8.190 nan 0.000 0.436 276 V N 5.301 125.067 119.914 -0.246 0.000 2.311 276 V HA 0.308 4.428 4.120 0.000 0.000 0.275 276 V C 0.194 176.158 176.094 -0.217 0.000 1.022 276 V CA -0.700 61.467 62.300 -0.222 0.000 0.830 276 V CB 1.101 32.867 31.823 -0.096 0.000 1.012 276 V HN 0.805 nan 8.190 nan 0.000 0.452 277 Q N 2.870 122.549 119.800 -0.202 0.000 2.364 277 Q HA 0.210 4.550 4.340 0.000 0.000 0.267 277 Q C -0.679 175.168 176.000 -0.255 0.000 0.999 277 Q CA 0.117 55.821 55.803 -0.165 0.000 0.886 277 Q CB 0.869 29.536 28.738 -0.119 0.000 1.243 277 Q HN 0.624 nan 8.270 nan 0.000 0.415 278 Y N 0.037 120.217 120.300 -0.200 0.000 2.402 278 Y HA 0.144 4.694 4.550 0.000 0.000 0.333 278 Y C 0.794 176.552 175.900 -0.237 0.000 1.076 278 Y CA -0.316 57.540 58.100 -0.405 0.000 1.299 278 Y CB 0.776 38.918 38.460 -0.530 0.000 1.197 278 Y HN 0.634 nan 8.280 nan 0.000 0.517 279 A N 4.870 127.633 122.820 -0.095 0.000 3.051 279 A HA 0.056 4.376 4.320 0.000 0.000 0.275 279 A C 0.145 177.627 177.584 -0.171 0.000 1.900 279 A CA -0.616 51.349 52.037 -0.120 0.000 1.496 279 A CB -1.403 17.479 19.000 -0.197 0.000 1.013 279 A HN 0.768 nan 8.150 nan 0.000 0.611 280 N N 0.407 119.049 118.700 -0.096 0.000 2.283 280 N HA 0.153 4.893 4.740 0.000 0.000 0.236 280 N C 0.811 176.235 175.510 -0.144 0.000 1.252 280 N CA 0.541 53.554 53.050 -0.060 0.000 0.856 280 N CB 0.256 38.690 38.487 -0.088 0.000 1.099 280 N HN 0.483 nan 8.380 nan 0.000 0.444 281 L N -1.613 119.569 121.223 -0.069 0.000 2.346 281 L HA -0.240 4.100 4.340 0.000 0.000 0.468 281 L C -0.158 176.906 176.870 0.323 0.000 0.714 281 L CA 1.182 56.067 54.840 0.074 0.000 3.079 281 L CB -1.634 40.407 42.059 -0.030 0.000 0.758 281 L HN 0.649 nan 8.230 nan 0.000 0.731 282 Y N 0.540 120.840 120.300 0.000 0.000 2.326 282 Y HA 0.389 4.939 4.550 0.000 0.000 0.333 282 Y C 0.959 176.831 175.900 -0.046 0.000 1.240 282 Y CA -0.702 57.246 58.100 -0.253 0.000 1.365 282 Y CB 0.456 38.268 38.460 -1.080 0.000 1.289 282 Y HN -0.041 nan 8.280 nan 0.000 0.548 283 R N 2.486 123.053 120.500 0.111 0.000 2.278 283 R HA 0.212 4.552 4.340 0.000 0.000 0.322 283 R C -1.803 174.550 176.300 0.087 0.000 1.058 283 R CA -0.495 55.673 56.100 0.114 0.000 0.991 283 R CB 0.116 30.422 30.300 0.009 0.000 1.140 283 R HN 0.482 nan 8.270 nan 0.000 0.518 284 Y N 3.273 123.688 120.300 0.191 0.000 2.531 284 Y HA 0.024 4.574 4.550 0.000 0.000 0.347 284 Y C 1.325 177.298 175.900 0.120 0.000 1.024 284 Y CA -0.228 58.000 58.100 0.214 0.000 1.306 284 Y CB 0.467 39.067 38.460 0.232 0.000 1.149 284 Y HN 0.483 nan 8.280 nan 0.000 0.527 285 L N 1.905 123.249 121.223 0.202 0.000 2.131 285 L HA 0.011 4.351 4.340 0.000 0.000 0.206 285 L C 0.796 177.783 176.870 0.195 0.000 1.087 285 L CA 0.683 55.582 54.840 0.097 0.000 0.767 285 L CB -0.136 41.890 42.059 -0.055 0.000 0.917 285 L HN 0.625 nan 8.230 nan 0.000 0.441 286 S N -2.053 113.827 115.700 0.300 0.000 2.570 286 S HA 0.594 5.064 4.470 0.000 0.000 0.270 286 S C -0.628 174.184 174.600 0.353 0.000 1.149 286 S CA -0.703 57.650 58.200 0.255 0.000 0.837 286 S CB 2.338 65.733 63.200 0.325 0.000 1.124 286 S HN -0.074 nan 8.310 nan 0.000 0.465 287 T N 1.997 116.674 114.554 0.206 0.000 2.921 287 T HA 0.595 4.945 4.350 0.000 0.000 0.297 287 T C -0.924 173.767 174.700 -0.015 0.000 1.013 287 T CA -0.419 61.754 62.100 0.121 0.000 0.990 287 T CB 0.864 69.832 68.868 0.166 0.000 1.023 287 T HN 0.660 nan 8.240 nan 0.000 0.447 288 I N 2.336 122.840 120.570 -0.111 0.000 2.465 288 I HA 0.701 4.871 4.170 0.000 0.000 0.291 288 I C -0.274 175.711 176.117 -0.219 0.000 1.014 288 I CA -1.009 60.263 61.300 -0.047 0.000 1.093 288 I CB 1.719 39.788 38.000 0.116 0.000 1.267 288 I HN 0.717 nan 8.210 nan 0.000 0.431 289 A N 6.497 129.229 122.820 -0.146 0.000 2.335 289 A HA 0.736 5.056 4.320 0.000 0.000 0.304 289 A C -1.004 176.655 177.584 0.126 0.000 1.118 289 A CA -0.470 51.496 52.037 -0.117 0.000 0.757 289 A CB 1.291 20.141 19.000 -0.250 0.000 1.188 289 A HN 0.406 nan 8.150 nan 0.000 0.460 290 V N 3.437 123.440 119.914 0.148 0.000 2.347 290 V HA 0.293 4.413 4.120 0.000 0.000 0.280 290 V C -0.626 175.643 176.094 0.291 0.000 1.021 290 V CA -0.398 62.031 62.300 0.215 0.000 0.847 290 V CB 1.132 33.038 31.823 0.138 0.000 0.990 290 V HN 0.779 nan 8.190 nan 0.000 0.444 291 F N 5.323 125.355 119.950 0.136 0.000 2.515 291 F HA 0.356 4.883 4.527 0.000 0.000 0.353 291 F C 0.469 176.138 175.800 -0.220 0.000 1.213 291 F CA -1.758 56.242 58.000 -0.000 0.000 1.194 291 F CB 0.130 39.163 39.000 0.055 0.000 1.488 291 F HN 0.605 nan 8.300 nan 0.000 0.619 292 D N 4.156 124.526 120.400 -0.050 0.000 2.435 292 D HA -0.025 4.615 4.640 0.000 0.000 0.230 292 D C -0.093 175.885 176.300 -0.537 0.000 1.215 292 D CA 0.058 53.699 54.000 -0.599 0.000 0.947 292 D CB -0.310 40.372 40.800 -0.196 0.000 1.048 292 D HN 0.253 nan 8.370 nan 0.000 0.512 293 N N 2.828 120.974 118.700 -0.923 0.000 3.050 293 N HA 0.203 4.943 4.740 0.000 0.000 0.289 293 N C 0.791 176.014 175.510 -0.477 0.000 1.209 293 N CA 0.458 53.025 53.050 -0.805 0.000 1.154 293 N CB -0.447 37.352 38.487 -1.147 0.000 1.444 293 N HN 0.613 nan 8.380 nan 0.000 0.529 294 G N 0.914 109.527 108.800 -0.312 0.000 2.273 294 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 294 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 294 G C 0.957 175.735 174.900 -0.204 0.000 1.047 294 G CA 0.525 45.504 45.100 -0.202 0.000 0.869 294 G HN 1.118 nan 8.290 nan 0.000 0.502 295 G N -2.402 106.232 108.800 -0.277 0.000 2.195 295 G HA2 -0.044 3.916 3.960 0.000 0.000 0.246 295 G HA3 -0.044 3.916 3.960 0.000 0.000 0.246 295 G C 0.433 175.218 174.900 -0.192 0.000 0.984 295 G CA 0.656 45.666 45.100 -0.150 0.000 0.633 295 G HN 1.727 nan 8.290 nan 0.000 0.525 296 S N 0.141 115.598 115.700 -0.406 0.000 2.489 296 S HA 0.764 5.234 4.470 0.000 0.000 0.291 296 S C -0.814 173.403 174.600 -0.637 0.000 1.151 296 S CA -0.324 57.682 58.200 -0.324 0.000 1.082 296 S CB 0.869 63.907 63.200 -0.269 0.000 1.019 296 S HN 0.304 nan 8.310 nan 0.000 0.492 297 F N 2.977 122.819 119.950 -0.180 0.000 2.445 297 F HA 0.436 4.963 4.527 0.000 0.000 0.348 297 F C 0.459 176.193 175.800 -0.110 0.000 1.125 297 F CA -0.859 57.043 58.000 -0.162 0.000 0.983 297 F CB 1.130 40.037 39.000 -0.155 0.000 1.198 297 F HN 0.385 nan 8.300 nan 0.000 0.436 298 N N 1.461 120.153 118.700 -0.013 0.000 2.417 298 N HA 0.490 5.230 4.740 0.000 0.000 0.300 298 N C -0.422 175.151 175.510 0.104 0.000 1.102 298 N CA -0.676 52.388 53.050 0.022 0.000 0.886 298 N CB 2.216 40.677 38.487 -0.043 0.000 1.203 298 N HN 0.568 nan 8.380 nan 0.000 0.496 299 A N 0.665 123.546 122.820 0.100 0.000 3.063 299 A HA 0.456 4.776 4.320 0.000 0.000 0.263 299 A C 1.359 179.052 177.584 0.181 0.000 1.736 299 A CA 0.329 52.446 52.037 0.134 0.000 1.408 299 A CB -1.425 17.634 19.000 0.098 0.000 1.108 299 A HN 0.911 nan 8.150 nan 0.000 0.621 300 G N 1.089 110.058 108.800 0.282 0.000 2.302 300 G HA2 -0.423 3.537 3.960 0.000 0.000 0.263 300 G HA3 -0.423 3.537 3.960 0.000 0.000 0.263 300 G C 1.357 176.339 174.900 0.135 0.000 0.995 300 G CA 1.565 46.820 45.100 0.258 0.000 0.622 300 G HN 1.577 nan 8.290 nan 0.000 0.538 301 T N -0.689 113.926 114.554 0.102 0.000 3.025 301 T HA 0.041 4.391 4.350 0.000 0.000 0.270 301 T C 1.485 176.211 174.700 0.043 0.000 1.126 301 T CA 1.873 64.009 62.100 0.060 0.000 1.105 301 T CB -0.234 68.659 68.868 0.041 0.000 0.884 301 T HN 0.622 nan 8.240 nan 0.000 0.522 302 D N 0.312 120.747 120.400 0.059 0.000 2.368 302 D HA 0.250 4.890 4.640 0.000 0.000 0.218 302 D C 0.171 176.546 176.300 0.126 0.000 1.112 302 D CA -0.498 53.543 54.000 0.068 0.000 0.834 302 D CB -0.286 40.514 40.800 -0.001 0.000 0.953 302 D HN 0.482 nan 8.370 nan 0.000 0.505 303 I N 0.471 121.073 120.570 0.053 0.000 2.545 303 I HA 0.223 4.393 4.170 0.000 0.000 0.292 303 I C 0.599 176.661 176.117 -0.092 0.000 1.040 303 I CA -0.862 60.400 61.300 -0.063 0.000 1.068 303 I CB 2.145 40.050 38.000 -0.158 0.000 1.251 303 I HN -0.270 nan 8.210 nan 0.000 0.424 304 N N 3.831 122.425 118.700 -0.176 0.000 2.220 304 N HA 0.012 4.752 4.740 0.000 0.000 0.182 304 N C -0.577 174.926 175.510 -0.012 0.000 1.023 304 N CA 1.343 54.328 53.050 -0.108 0.000 0.856 304 N CB 0.285 38.660 38.487 -0.185 0.000 0.997 304 N HN 0.627 nan 8.380 nan 0.000 0.429 305 Y N -1.862 118.365 120.300 -0.121 0.000 2.713 305 Y HA 0.640 5.190 4.550 0.000 0.000 0.335 305 Y C -1.777 173.956 175.900 -0.277 0.000 1.222 305 Y CA -1.463 56.550 58.100 -0.145 0.000 1.061 305 Y CB 0.481 38.895 38.460 -0.075 0.000 1.314 305 Y HN -0.282 nan 8.280 nan 0.000 0.453 306 L N 1.605 122.783 121.223 -0.074 0.000 2.333 306 L HA 0.928 5.268 4.340 0.000 0.000 0.263 306 L C -0.142 176.614 176.870 -0.190 0.000 1.014 306 L CA -0.546 54.010 54.840 -0.473 0.000 0.820 306 L CB 2.218 43.500 42.059 -1.295 0.000 1.352 306 L HN 0.897 nan 8.230 nan 0.000 0.421 307 S N -0.155 115.331 115.700 -0.356 0.000 2.636 307 S HA 0.545 5.015 4.470 0.000 0.000 0.266 307 S C -2.095 172.387 174.600 -0.196 0.000 1.147 307 S CA -0.636 57.534 58.200 -0.050 0.000 0.815 307 S CB 1.529 64.727 63.200 -0.004 0.000 1.119 307 S HN 0.576 nan 8.310 nan 0.000 0.470 308 Q N 1.244 121.040 119.800 -0.007 0.000 2.330 308 Q HA 0.543 4.883 4.340 0.000 0.000 0.269 308 Q C -0.946 175.045 176.000 -0.015 0.000 1.022 308 Q CA -0.584 55.236 55.803 0.028 0.000 0.796 308 Q CB 2.251 31.055 28.738 0.111 0.000 1.271 308 Q HN 0.552 nan 8.270 nan 0.000 0.450 309 R N 1.107 121.595 120.500 -0.020 0.000 2.686 309 R HA 0.554 4.894 4.340 0.000 0.000 0.283 309 R C -0.850 175.398 176.300 -0.087 0.000 0.978 309 R CA -0.227 55.836 56.100 -0.061 0.000 0.897 309 R CB 1.702 31.965 30.300 -0.062 0.000 1.192 309 R HN 0.743 nan 8.270 nan 0.000 0.457 310 T N 0.038 114.518 114.554 -0.123 0.000 2.948 310 T HA 0.572 4.922 4.350 0.000 0.000 0.285 310 T C 0.243 174.848 174.700 -0.158 0.000 1.019 310 T CA -0.743 61.277 62.100 -0.134 0.000 1.013 310 T CB 1.574 70.341 68.868 -0.167 0.000 1.117 310 T HN 0.643 nan 8.240 nan 0.000 0.533 311 A N 2.113 124.852 122.820 -0.134 0.000 2.535 311 A HA 0.430 4.750 4.320 0.000 0.000 0.290 311 A C 0.701 178.211 177.584 -0.123 0.000 1.270 311 A CA -0.248 51.684 52.037 -0.175 0.000 0.937 311 A CB -1.531 17.410 19.000 -0.098 0.000 1.096 311 A HN 0.832 nan 8.150 nan 0.000 0.534 312 N N -0.143 118.446 118.700 -0.185 0.000 2.473 312 N HA -0.085 4.655 4.740 0.000 0.000 0.306 312 N C 0.028 175.595 175.510 0.095 0.000 1.335 312 N CA 0.819 53.877 53.050 0.014 0.000 2.535 312 N CB -0.159 38.348 38.487 0.033 0.000 1.963 312 N HN 0.674 nan 8.380 nan 0.000 1.159 313 F N -0.356 119.578 119.950 -0.025 0.000 1.214 313 F HA -0.106 4.421 4.527 0.000 0.000 0.245 313 F C -0.035 175.743 175.800 -0.037 0.000 0.572 313 F CA 0.077 58.060 58.000 -0.028 0.000 2.597 313 F CB -1.364 37.623 39.000 -0.023 0.000 3.419 313 F HN -0.008 nan 8.300 nan 0.000 0.216 314 S N 1.609 117.346 115.700 0.061 0.000 2.430 314 S HA 0.328 4.798 4.470 0.000 0.000 0.289 314 S C -0.120 174.464 174.600 -0.026 0.000 1.143 314 S CA -0.440 57.771 58.200 0.018 0.000 1.067 314 S CB 0.428 63.627 63.200 -0.000 0.000 0.964 314 S HN 0.168 nan 8.310 nan 0.000 0.485 315 D N 3.404 123.788 120.400 -0.027 0.000 2.264 315 D HA 0.149 4.789 4.640 0.000 0.000 0.250 315 D C 1.123 177.395 176.300 -0.048 0.000 1.113 315 D CA -0.009 53.965 54.000 -0.043 0.000 0.871 315 D CB 1.757 42.524 40.800 -0.056 0.000 1.167 315 D HN 0.713 nan 8.370 nan 0.000 0.447 316 T N -0.447 114.075 114.554 -0.053 0.000 3.065 316 T HA 0.004 4.354 4.350 0.000 0.000 0.252 316 T C 0.977 175.654 174.700 -0.039 0.000 1.099 316 T CA -0.121 61.945 62.100 -0.056 0.000 1.063 316 T CB 0.171 68.989 68.868 -0.083 0.000 0.948 316 T HN 0.591 nan 8.240 nan 0.000 0.506 317 R N 0.275 120.767 120.500 -0.013 0.000 2.714 317 R HA 0.310 4.650 4.340 0.000 0.000 0.214 317 R C -0.868 175.485 176.300 0.088 0.000 1.474 317 R CA -0.648 55.458 56.100 0.010 0.000 1.435 317 R CB -0.315 29.963 30.300 -0.038 0.000 1.517 317 R HN 0.084 nan 8.270 nan 0.000 0.748 318 K N 2.984 123.397 120.400 0.020 0.000 2.292 318 K HA 0.279 4.599 4.320 0.000 0.000 0.290 318 K C -0.945 175.670 176.600 0.025 0.000 1.083 318 K CA -0.167 56.109 56.287 -0.018 0.000 0.918 318 K CB 0.432 32.817 32.500 -0.192 0.000 1.089 318 K HN 0.447 nan 8.250 nan 0.000 0.473 319 L N 3.383 124.713 121.223 0.178 0.000 2.370 319 L HA 0.354 4.694 4.340 0.000 0.000 0.266 319 L C -0.289 176.718 176.870 0.229 0.000 1.002 319 L CA -1.384 53.582 54.840 0.210 0.000 0.818 319 L CB 1.923 44.168 42.059 0.310 0.000 1.325 319 L HN 0.715 nan 8.230 nan 0.000 0.418 320 D N 0.708 121.214 120.400 0.176 0.000 2.368 320 D HA 0.127 4.767 4.640 0.000 0.000 0.240 320 D C -2.096 174.314 176.300 0.185 0.000 1.169 320 D CA -1.144 52.952 54.000 0.160 0.000 0.906 320 D CB 0.627 41.500 40.800 0.122 0.000 1.187 320 D HN 0.208 nan 8.370 nan 0.000 0.435 321 P HA -0.197 nan 4.420 nan 0.000 0.216 321 P C 1.006 178.470 177.300 0.273 0.000 1.153 321 P CA 1.499 64.696 63.100 0.162 0.000 0.858 321 P CB 0.112 31.871 31.700 0.098 0.000 0.789 322 K N -1.211 119.313 120.400 0.207 0.000 2.097 322 K HA -0.047 4.273 4.320 0.000 0.000 0.205 322 K C 1.915 178.636 176.600 0.202 0.000 1.050 322 K CA 1.538 57.942 56.287 0.195 0.000 0.938 322 K CB -0.625 31.957 32.500 0.136 0.000 0.718 322 K HN 0.164 nan 8.250 nan 0.000 0.442 323 T N 0.479 115.149 114.554 0.194 0.000 2.904 323 T HA -0.144 4.206 4.350 0.000 0.000 0.267 323 T C 1.184 176.009 174.700 0.207 0.000 1.059 323 T CA 0.605 62.803 62.100 0.163 0.000 1.137 323 T CB -0.134 68.811 68.868 0.129 0.000 0.879 323 T HN 0.427 nan 8.240 nan 0.000 0.467 324 W N 2.275 123.642 121.300 0.112 0.000 2.355 324 W HA -0.091 4.569 4.660 0.000 0.000 0.309 324 W C 2.471 179.108 176.519 0.197 0.000 1.206 324 W CA 1.300 58.733 57.345 0.145 0.000 1.284 324 W CB -0.642 28.908 29.460 0.150 0.000 1.145 324 W HN 0.293 nan 8.180 nan 0.000 0.502 325 A N 0.942 124.058 122.820 0.493 0.000 1.933 325 A HA -0.089 4.231 4.320 0.000 0.000 0.218 325 A C 2.199 179.906 177.584 0.204 0.000 1.175 325 A CA 2.690 54.953 52.037 0.377 0.000 0.628 325 A CB -1.255 17.940 19.000 0.325 0.000 0.814 325 A HN 0.306 nan 8.150 nan 0.000 0.444 326 A N -0.830 122.081 122.820 0.152 0.000 1.908 326 A HA -0.212 4.108 4.320 0.000 0.000 0.218 326 A C 2.094 179.709 177.584 0.051 0.000 1.181 326 A CA 1.744 53.833 52.037 0.086 0.000 0.627 326 A CB -0.485 18.558 19.000 0.070 0.000 0.818 326 A HN 0.514 nan 8.150 nan 0.000 0.445 327 Q N -0.535 119.271 119.800 0.010 0.000 2.124 327 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 327 Q C 2.116 178.132 176.000 0.027 0.000 0.977 327 Q CA 1.985 57.764 55.803 -0.040 0.000 0.850 327 Q CB -1.220 27.405 28.738 -0.187 0.000 0.901 327 Q HN 0.647 nan 8.270 nan 0.000 0.429 328 T N 1.048 115.657 114.554 0.092 0.000 2.821 328 T HA -0.053 4.297 4.350 0.000 0.000 0.267 328 T C 1.809 176.573 174.700 0.106 0.000 1.046 328 T CA 0.719 62.947 62.100 0.212 0.000 1.139 328 T CB -0.036 69.058 68.868 0.376 0.000 0.871 328 T HN 0.258 nan 8.240 nan 0.000 0.454 329 R N 0.700 121.243 120.500 0.071 0.000 2.152 329 R HA 0.037 4.377 4.340 0.000 0.000 0.232 329 R C 2.443 178.748 176.300 0.009 0.000 1.117 329 R CA 0.748 56.860 56.100 0.020 0.000 0.981 329 R CB -0.048 30.268 30.300 0.028 0.000 0.870 329 R HN 0.211 nan 8.270 nan 0.000 0.451 330 R N 0.133 120.649 120.500 0.027 0.000 2.189 330 R HA 0.022 4.362 4.340 0.000 0.000 0.218 330 R C 1.890 178.206 176.300 0.027 0.000 1.074 330 R CA 0.710 56.822 56.100 0.020 0.000 0.991 330 R CB 0.027 30.339 30.300 0.021 0.000 0.883 330 R HN 0.163 nan 8.270 nan 0.000 0.457 331 R N 0.513 121.043 120.500 0.050 0.000 2.105 331 R HA 0.138 4.478 4.340 0.000 0.000 0.214 331 R C 2.051 178.344 176.300 -0.012 0.000 1.091 331 R CA 0.841 56.981 56.100 0.067 0.000 1.007 331 R CB -0.038 30.380 30.300 0.197 0.000 0.912 331 R HN 0.312 nan 8.270 nan 0.000 0.450 332 I N -3.777 116.744 120.570 -0.081 0.000 4.050 332 I HA 0.472 4.642 4.170 0.000 0.000 0.327 332 I C 0.485 176.512 176.117 -0.150 0.000 1.473 332 I CA 0.102 61.299 61.300 -0.172 0.000 1.124 332 I CB 0.837 38.603 38.000 -0.391 0.000 1.129 332 I HN -0.026 nan 8.210 nan 0.000 0.428 333 A N 0.244 123.009 122.820 -0.092 0.000 2.861 333 A HA -0.222 4.098 4.320 0.000 0.000 0.261 333 A C 0.651 178.188 177.584 -0.078 0.000 1.351 333 A CA 1.706 53.701 52.037 -0.070 0.000 0.904 333 A CB -2.287 16.674 19.000 -0.064 0.000 1.076 333 A HN 0.804 nan 8.150 nan 0.000 0.729 334 T N -1.888 112.600 114.554 -0.109 0.000 2.654 334 T HA 0.497 4.847 4.350 0.000 0.000 0.303 334 T C -2.137 172.484 174.700 -0.132 0.000 1.656 334 T CA 0.135 62.174 62.100 -0.102 0.000 0.971 334 T CB 0.937 69.737 68.868 -0.114 0.000 1.811 334 T HN 0.286 nan 8.240 nan 0.000 0.483 335 D N 0.562 120.904 120.400 -0.096 0.000 2.217 335 D HA 0.515 5.155 4.640 0.000 0.000 0.248 335 D C -0.290 175.923 176.300 -0.145 0.000 1.008 335 D CA -0.132 53.831 54.000 -0.061 0.000 0.914 335 D CB 0.829 41.647 40.800 0.030 0.000 1.182 335 D HN 0.338 nan 8.370 nan 0.000 0.451 336 F N 0.583 120.476 119.950 -0.096 0.000 2.435 336 F HA 0.217 4.744 4.527 0.000 0.000 0.316 336 F C -1.337 174.368 175.800 -0.158 0.000 1.220 336 F CA -1.253 56.614 58.000 -0.222 0.000 1.241 336 F CB 0.054 38.816 39.000 -0.397 0.000 1.234 336 F HN 0.061 nan 8.300 nan 0.000 0.569 337 P HA -0.009 nan 4.420 nan 0.000 0.270 337 P C -1.156 176.181 177.300 0.061 0.000 1.227 337 P CA -0.258 62.913 63.100 0.118 0.000 0.788 337 P CB 0.334 32.203 31.700 0.282 0.000 0.926 338 K N 1.176 121.618 120.400 0.070 0.000 2.530 338 K HA 0.106 4.426 4.320 0.000 0.000 0.280 338 K C 1.298 177.960 176.600 0.102 0.000 1.004 338 K CA 1.288 57.617 56.287 0.070 0.000 1.071 338 K CB -0.764 31.794 32.500 0.098 0.000 0.876 338 K HN 0.861 nan 8.250 nan 0.000 0.487 339 G N 1.186 109.993 108.800 0.011 0.000 2.179 339 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 339 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 339 G C 0.032 174.848 174.900 -0.140 0.000 0.977 339 G CA 0.075 45.225 45.100 0.083 0.000 0.641 339 G HN 0.431 nan 8.290 nan 0.000 0.533 340 V N 1.043 120.727 119.914 -0.384 0.000 2.370 340 V HA 0.646 4.766 4.120 0.000 0.000 0.279 340 V C -0.269 175.441 176.094 -0.640 0.000 1.029 340 V CA -0.770 61.302 62.300 -0.380 0.000 0.870 340 V CB 0.814 32.413 31.823 -0.375 0.000 0.984 340 V HN 0.254 nan 8.190 nan 0.000 0.451 341 Y N 4.183 124.521 120.300 0.064 0.000 2.393 341 Y HA 0.617 5.167 4.550 0.000 0.000 0.341 341 Y C -0.503 175.570 175.900 0.288 0.000 0.988 341 Y CA -0.777 57.459 58.100 0.228 0.000 1.078 341 Y CB 1.831 40.348 38.460 0.094 0.000 1.203 341 Y HN 0.633 nan 8.280 nan 0.000 0.453 342 Y N 2.245 122.842 120.300 0.495 0.000 2.468 342 Y HA 0.676 5.226 4.550 0.000 0.000 0.342 342 Y C -1.197 175.020 175.900 0.529 0.000 1.021 342 Y CA -1.835 56.458 58.100 0.321 0.000 1.079 342 Y CB 1.733 40.295 38.460 0.170 0.000 1.226 342 Y HN 0.800 nan 8.280 nan 0.000 0.460 343 C N 6.590 125.663 119.300 -0.379 0.000 2.505 343 C HA 0.363 4.823 4.460 0.000 0.000 0.342 343 C C -1.316 173.301 174.990 -0.623 0.000 1.121 343 C CA -0.715 58.136 59.018 -0.279 0.000 1.306 343 C CB -0.052 27.908 27.740 0.367 0.000 1.897 343 C HN 0.888 nan 8.230 nan 0.000 0.446 344 D N 3.900 123.997 120.400 -0.505 0.000 2.280 344 D HA 0.302 4.942 4.640 0.000 0.000 0.243 344 D C 0.100 176.369 176.300 -0.053 0.000 1.129 344 D CA 0.317 54.188 54.000 -0.214 0.000 0.848 344 D CB 0.766 41.569 40.800 0.006 0.000 1.107 344 D HN 0.712 nan 8.370 nan 0.000 0.471 345 N N 3.411 122.123 118.700 0.021 0.000 2.377 345 N HA 0.094 4.834 4.740 0.000 0.000 0.259 345 N C 1.101 176.647 175.510 0.059 0.000 1.332 345 N CA -0.162 52.916 53.050 0.046 0.000 0.877 345 N CB 0.702 39.230 38.487 0.069 0.000 1.299 345 N HN 0.357 nan 8.380 nan 0.000 0.501 346 R N 0.531 121.073 120.500 0.069 0.000 2.073 346 R HA -0.066 4.274 4.340 0.000 0.000 0.234 346 R C 0.725 177.042 176.300 0.028 0.000 1.134 346 R CA 1.285 57.419 56.100 0.056 0.000 0.952 346 R CB 0.063 30.438 30.300 0.125 0.000 0.850 346 R HN 0.069 nan 8.270 nan 0.000 0.433 347 D N 0.231 120.657 120.400 0.043 0.000 2.224 347 D HA -0.028 4.612 4.640 0.000 0.000 0.205 347 D C 0.133 176.456 176.300 0.038 0.000 0.965 347 D CA 1.249 55.271 54.000 0.036 0.000 0.852 347 D CB 0.244 41.066 40.800 0.037 0.000 0.947 347 D HN 0.103 nan 8.370 nan 0.000 0.494 348 K N 0.645 121.075 120.400 0.051 0.000 2.827 348 K HA 0.278 4.598 4.320 0.000 0.000 0.186 348 K C -2.746 173.916 176.600 0.104 0.000 1.093 348 K CA -1.450 54.884 56.287 0.079 0.000 0.993 348 K CB 2.388 34.940 32.500 0.088 0.000 1.199 348 K HN -0.109 nan 8.250 nan 0.000 0.598 349 P HA -0.060 nan 4.420 nan 0.000 0.265 349 P C -0.076 177.349 177.300 0.208 0.000 1.187 349 P CA -0.116 63.055 63.100 0.117 0.000 0.766 349 P CB 0.450 32.189 31.700 0.066 0.000 0.820 350 I N 3.734 124.420 120.570 0.193 0.000 2.598 350 I HA -0.018 4.152 4.170 0.000 0.000 0.284 350 I C -0.003 176.334 176.117 0.368 0.000 1.140 350 I CA 0.360 61.770 61.300 0.183 0.000 1.420 350 I CB -1.071 36.727 38.000 -0.337 0.000 1.387 350 I HN 0.417 nan 8.210 nan 0.000 0.553 351 Y N 6.536 126.937 120.300 0.168 0.000 2.359 351 Y HA 0.217 4.767 4.550 0.000 0.000 0.336 351 Y C 0.319 176.143 175.900 -0.126 0.000 1.098 351 Y CA -1.332 56.775 58.100 0.013 0.000 1.272 351 Y CB 0.876 39.288 38.460 -0.080 0.000 1.112 351 Y HN 0.708 nan 8.280 nan 0.000 0.481 352 T N 2.358 116.812 114.554 -0.167 0.000 2.903 352 T HA 0.376 4.726 4.350 0.000 0.000 0.314 352 T C 0.847 175.208 174.700 -0.566 0.000 1.078 352 T CA 0.600 62.568 62.100 -0.220 0.000 1.114 352 T CB 0.826 69.637 68.868 -0.093 0.000 0.987 352 T HN 0.945 nan 8.240 nan 0.000 0.548 353 L N -1.096 119.882 121.223 -0.407 0.000 3.294 353 L HA -0.180 4.160 4.340 0.000 0.000 0.437 353 L C 1.613 178.243 176.870 -0.400 0.000 0.749 353 L CA 1.223 55.821 54.840 -0.402 0.000 2.510 353 L CB -1.498 40.247 42.059 -0.523 0.000 1.159 353 L HN 0.834 nan 8.230 nan 0.000 0.602 354 Q N 0.370 119.852 119.800 -0.529 0.000 2.391 354 Q HA 0.070 4.410 4.340 0.000 0.000 0.243 354 Q C -0.187 175.563 176.000 -0.416 0.000 0.874 354 Q CA 0.852 56.351 55.803 -0.507 0.000 0.950 354 Q CB 0.903 29.223 28.738 -0.697 0.000 1.103 354 Q HN 0.636 nan 8.270 nan 0.000 0.544 355 Y N -2.324 117.940 120.300 -0.061 0.000 2.988 355 Y HA 0.547 5.097 4.550 0.000 0.000 0.241 355 Y C -0.046 175.817 175.900 -0.061 0.000 0.904 355 Y CA -0.928 57.145 58.100 -0.045 0.000 1.146 355 Y CB -0.422 38.024 38.460 -0.023 0.000 1.178 355 Y HN 0.156 nan 8.280 nan 0.000 0.584 356 G N 1.763 110.623 108.800 0.101 0.000 2.907 356 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 356 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 356 G C -0.336 174.597 174.900 0.056 0.000 1.448 356 G CA -0.254 44.871 45.100 0.042 0.000 0.911 356 G HN 0.651 nan 8.290 nan 0.000 0.553 357 N N -0.859 117.840 118.700 -0.002 0.000 2.454 357 N HA 0.329 5.069 4.740 0.000 0.000 0.254 357 N C 0.242 175.758 175.510 0.010 0.000 1.228 357 N CA 0.264 53.311 53.050 -0.004 0.000 0.900 357 N CB 1.399 39.858 38.487 -0.046 0.000 1.089 357 N HN 0.585 nan 8.380 nan 0.000 0.449 358 V N -0.241 119.710 119.914 0.063 0.000 2.864 358 V HA 0.826 4.946 4.120 0.000 0.000 0.314 358 V C 0.599 176.825 176.094 0.220 0.000 1.073 358 V CA -0.870 61.478 62.300 0.080 0.000 0.956 358 V CB 2.120 33.959 31.823 0.027 0.000 1.023 358 V HN 0.811 nan 8.190 nan 0.000 0.435 359 G N 0.817 109.731 108.800 0.190 0.000 2.612 359 G HA2 0.651 4.611 3.960 0.000 0.000 0.298 359 G HA3 0.651 4.611 3.960 0.000 0.000 0.298 359 G C -1.957 173.077 174.900 0.224 0.000 1.336 359 G CA -0.587 44.604 45.100 0.152 0.000 0.953 359 G HN 0.480 nan 8.290 nan 0.000 0.482 360 F N 1.930 121.866 119.950 -0.023 0.000 2.408 360 F HA 0.656 5.183 4.527 0.000 0.000 0.344 360 F C -0.244 175.533 175.800 -0.038 0.000 1.112 360 F CA -0.475 57.547 58.000 0.038 0.000 1.096 360 F CB 1.679 40.650 39.000 -0.048 0.000 1.129 360 F HN 0.282 nan 8.300 nan 0.000 0.486 361 V N 6.449 126.067 119.914 -0.493 0.000 2.555 361 V HA 0.599 4.719 4.120 0.000 0.000 0.302 361 V C -0.869 175.003 176.094 -0.370 0.000 1.038 361 V CA -0.867 61.267 62.300 -0.278 0.000 0.887 361 V CB 1.679 33.422 31.823 -0.133 0.000 0.991 361 V HN 0.574 nan 8.190 nan 0.000 0.434 362 V N 3.740 123.541 119.914 -0.188 0.000 2.525 362 V HA 0.467 4.587 4.120 0.000 0.000 0.299 362 V C -0.412 175.486 176.094 -0.326 0.000 1.034 362 V CA -0.655 61.463 62.300 -0.304 0.000 0.863 362 V CB 2.017 33.664 31.823 -0.294 0.000 0.999 362 V HN 0.886 nan 8.190 nan 0.000 0.423 363 N N 6.723 125.092 118.700 -0.553 0.000 2.546 363 N HA 0.378 5.118 4.740 0.000 0.000 0.238 363 N C -2.779 172.448 175.510 -0.473 0.000 0.984 363 N CA -1.643 51.054 53.050 -0.589 0.000 0.935 363 N CB 2.540 40.336 38.487 -1.151 0.000 1.122 363 N HN 0.343 nan 8.380 nan 0.000 0.510 364 P HA 0.150 nan 4.420 nan 0.000 0.279 364 P C 0.161 177.393 177.300 -0.113 0.000 1.239 364 P CA -0.184 62.790 63.100 -0.209 0.000 0.789 364 P CB 2.003 33.576 31.700 -0.212 0.000 0.933 365 K N 1.640 122.012 120.400 -0.046 0.000 2.211 365 K HA 0.084 4.404 4.320 0.000 0.000 0.201 365 K C -0.115 176.481 176.600 -0.005 0.000 1.052 365 K CA 0.898 57.167 56.287 -0.030 0.000 0.973 365 K CB 0.331 32.822 32.500 -0.015 0.000 0.766 365 K HN 0.428 nan 8.250 nan 0.000 0.466 366 T N 0.585 115.155 114.554 0.027 0.000 2.916 366 T HA 0.409 4.759 4.350 0.000 0.000 0.298 366 T C -1.538 173.191 174.700 0.049 0.000 1.031 366 T CA -0.706 61.401 62.100 0.012 0.000 0.993 366 T CB 2.343 71.200 68.868 -0.018 0.000 1.045 366 T HN -0.191 nan 8.240 nan 0.000 0.454 367 V N 4.124 124.047 119.914 0.015 0.000 2.419 367 V HA 0.412 4.532 4.120 0.000 0.000 0.287 367 V C -0.353 175.721 176.094 -0.033 0.000 1.017 367 V CA -1.113 61.203 62.300 0.027 0.000 0.844 367 V CB 1.502 33.334 31.823 0.014 0.000 1.011 367 V HN 0.774 nan 8.190 nan 0.000 0.429 368 N N 2.345 120.998 118.700 -0.078 0.000 2.379 368 N HA 0.232 4.972 4.740 0.000 0.000 0.260 368 N C 0.026 175.494 175.510 -0.070 0.000 1.254 368 N CA -0.490 52.507 53.050 -0.089 0.000 0.958 368 N CB 0.754 39.158 38.487 -0.137 0.000 1.208 368 N HN 0.779 nan 8.380 nan 0.000 0.532 369 Q N 0.571 120.335 119.800 -0.061 0.000 2.337 369 Q HA -0.015 4.325 4.340 0.000 0.000 0.270 369 Q C -0.499 175.469 176.000 -0.053 0.000 1.002 369 Q CA 0.120 55.896 55.803 -0.046 0.000 0.888 369 Q CB 0.165 28.882 28.738 -0.036 0.000 1.222 369 Q HN 0.437 nan 8.270 nan 0.000 0.400 370 N N 0.330 119.006 118.700 -0.039 0.000 2.776 370 N HA -0.185 4.555 4.740 0.000 0.000 0.249 370 N C -1.243 174.237 175.510 -0.049 0.000 1.111 370 N CA 0.955 53.984 53.050 -0.035 0.000 0.711 370 N CB -1.663 36.805 38.487 -0.031 0.000 1.065 370 N HN 0.638 nan 8.380 nan 0.000 0.556 371 A N 0.812 123.603 122.820 -0.049 0.000 2.371 371 A HA 0.667 4.987 4.320 0.000 0.000 0.257 371 A C 0.873 178.446 177.584 -0.018 0.000 1.089 371 A CA 0.186 52.208 52.037 -0.026 0.000 0.794 371 A CB 0.625 19.649 19.000 0.040 0.000 1.029 371 A HN 0.463 nan 8.150 nan 0.000 0.488 372 R N 0.788 121.306 120.500 0.029 0.000 2.690 372 R HA 0.605 4.945 4.340 0.000 0.000 0.269 372 R C -2.132 174.196 176.300 0.047 0.000 1.037 372 R CA -0.927 55.166 56.100 -0.012 0.000 0.877 372 R CB 0.869 31.185 30.300 0.028 0.000 1.255 372 R HN 0.455 nan 8.270 nan 0.000 0.467 373 L N 2.629 123.859 121.223 0.012 0.000 2.296 373 L HA 0.477 4.817 4.340 0.000 0.000 0.286 373 L C -0.646 176.292 176.870 0.114 0.000 1.023 373 L CA -1.032 53.847 54.840 0.065 0.000 0.812 373 L CB 1.657 43.752 42.059 0.061 0.000 1.223 373 L HN 0.445 nan 8.230 nan 0.000 0.421 374 L N 4.834 126.142 121.223 0.142 0.000 2.257 374 L HA 0.420 4.760 4.340 0.000 0.000 0.290 374 L C -0.199 176.741 176.870 0.116 0.000 1.044 374 L CA -0.318 54.639 54.840 0.196 0.000 0.810 374 L CB 1.111 43.364 42.059 0.324 0.000 1.193 374 L HN 0.487 nan 8.230 nan 0.000 0.425 375 M N 2.858 122.446 119.600 -0.019 0.000 2.209 375 M HA 0.455 4.935 4.480 0.000 0.000 0.355 375 M C 0.335 176.340 176.300 -0.491 0.000 1.171 375 M CA -0.336 54.772 55.300 -0.320 0.000 1.069 375 M CB 1.344 33.703 32.600 -0.402 0.000 1.622 375 M HN 0.559 nan 8.290 nan 0.000 0.459 376 G N 3.523 111.907 108.800 -0.694 0.000 2.544 376 G HA2 0.680 4.640 3.960 0.000 0.000 0.313 376 G HA3 0.680 4.640 3.960 0.000 0.000 0.313 376 G C -1.781 172.739 174.900 -0.633 0.000 1.316 376 G CA -0.251 44.241 45.100 -1.014 0.000 0.944 376 G HN 0.597 nan 8.290 nan 0.000 0.489 377 Y N 0.226 120.577 120.300 0.085 0.000 2.485 377 Y HA 0.579 5.129 4.550 0.000 0.000 0.345 377 Y C 0.293 176.448 175.900 0.423 0.000 0.998 377 Y CA -0.935 57.400 58.100 0.391 0.000 1.059 377 Y CB 2.813 41.628 38.460 0.592 0.000 1.234 377 Y HN 0.488 nan 8.280 nan 0.000 0.461 378 E N 2.738 123.270 120.200 0.554 0.000 2.191 378 E HA 0.424 4.774 4.350 0.000 0.000 0.263 378 E C -1.875 174.884 176.600 0.265 0.000 0.881 378 E CA -0.673 55.890 56.400 0.272 0.000 0.757 378 E CB 1.263 31.149 29.700 0.310 0.000 1.147 378 E HN 0.584 nan 8.360 nan 0.000 0.414 379 Y N 1.734 122.035 120.300 0.001 0.000 2.670 379 Y HA 0.570 5.120 4.550 0.000 0.000 0.334 379 Y C -1.882 173.972 175.900 -0.078 0.000 1.185 379 Y CA -1.465 56.538 58.100 -0.162 0.000 1.053 379 Y CB 1.016 39.228 38.460 -0.413 0.000 1.298 379 Y HN 0.284 nan 8.280 nan 0.000 0.459 380 F N 0.652 120.699 119.950 0.162 0.000 2.480 380 F HA 0.631 5.158 4.527 0.000 0.000 0.329 380 F C 0.019 175.878 175.800 0.099 0.000 1.091 380 F CA -1.038 57.004 58.000 0.070 0.000 0.972 380 F CB 2.510 41.498 39.000 -0.021 0.000 1.150 380 F HN 0.645 nan 8.300 nan 0.000 0.467 381 T N 2.100 116.803 114.554 0.247 0.000 3.262 381 T HA 0.215 4.565 4.350 0.000 0.000 0.336 381 T C -0.426 174.320 174.700 0.078 0.000 0.911 381 T CA -0.591 61.606 62.100 0.162 0.000 1.154 381 T CB 0.126 69.073 68.868 0.132 0.000 1.007 381 T HN 0.741 nan 8.240 nan 0.000 0.488 382 S N 3.923 119.643 115.700 0.034 0.000 2.598 382 S HA 0.445 4.915 4.470 0.000 0.000 0.267 382 S C 1.674 176.273 174.600 -0.002 0.000 1.189 382 S CA -0.731 57.451 58.200 -0.030 0.000 1.010 382 S CB 0.527 63.676 63.200 -0.085 0.000 1.084 382 S HN 0.739 nan 8.310 nan 0.000 0.541 383 R N 0.461 120.950 120.500 -0.017 0.000 2.140 383 R HA -0.087 4.253 4.340 0.000 0.000 0.250 383 R C 1.021 177.334 176.300 0.022 0.000 1.150 383 R CA 1.703 57.803 56.100 -0.000 0.000 0.966 383 R CB -1.619 28.675 30.300 -0.010 0.000 0.869 383 R HN 0.663 nan 8.270 nan 0.000 0.445 384 T N 0.000 114.576 114.554 0.037 0.000 3.816 384 T HA 0.000 4.350 4.350 0.000 0.000 0.228 384 T CA 0.000 62.138 62.100 0.064 0.000 1.349 384 T CB 0.000 68.941 68.868 0.122 0.000 0.612 384 T HN 0.000 nan 8.240 nan 0.000 0.658