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 3nrs_1_A DATA FIRST_RESID 5 DATA SEQUENCE QTPQATSPLA AWLCYLEHLX XXXXXXGLER VKQVAERLDL LKPAPKIFTV DATA SEQUENCE AGTNGKGTTC CTLEAILLAA GLRVGVYSSP HLLRYTERVR IQGQELSEAE DATA SEQUENCE HSHSFAQIEA GRGDISLTYF EFGTLSALQL FKQAKLDVVI LEVGLGGRLD DATA SEQUENCE ATNIVDSDVA AITSIALDHT DWLGYDRESI GREKAGVFRG GKPAVVGEPD DATA SEQUENCE MPQSIADVAA ELGAQLYRRD VAWKFSQXXX XXXXXXXXXX XNGWHWQCGE DATA SEQUENCE RQLTGLPVPN VPLANAATAL AVLHYSELPL SDEAIRQGLQ AASLPGRFQV DATA SEQUENCE VSEQPLLILD VAHNPHAARY LVNRLAQVIX XXXXXXXGKV RAVVGMLSDK DATA SEQUENCE DIAGTLACLS ERVDEWYCAP LEGPRGASAG QLAEHLVSAR QFSDVETAWR DATA SEQUENCE QAMQDADTQD VVIVCGSFHT VAHVMAALHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.891 176.000 -0.182 0.000 1.003 5 Q CA 0.000 55.743 55.803 -0.100 0.000 1.022 5 Q CB 0.000 28.669 28.738 -0.116 0.000 1.108 6 T N 3.500 117.898 114.554 -0.259 0.000 2.771 6 T HA 0.470 4.822 4.350 0.003 0.000 0.291 6 T C -2.332 171.981 174.700 -0.644 0.000 0.954 6 T CA -0.954 60.822 62.100 -0.540 0.000 1.045 6 T CB 0.863 69.495 68.868 -0.394 0.000 0.917 6 T HN 0.273 nan 8.240 nan 0.000 0.484 7 P HA 0.246 nan 4.420 nan 0.000 0.273 7 P C -0.234 176.623 177.300 -0.738 0.000 1.250 7 P CA -0.517 61.950 63.100 -1.056 0.000 0.793 7 P CB 0.647 31.226 31.700 -1.868 0.000 1.011 8 Q N -0.734 118.856 119.800 -0.350 0.000 2.418 8 Q HA 0.578 4.920 4.340 0.003 0.000 0.276 8 Q C 1.187 177.330 176.000 0.238 0.000 1.081 8 Q CA -0.911 54.892 55.803 0.000 0.000 0.864 8 Q CB 1.109 29.817 28.738 -0.050 0.000 1.384 8 Q HN 0.356 nan 8.270 nan 0.000 0.467 9 A N 0.147 123.029 122.820 0.105 0.000 1.978 9 A HA -0.172 4.150 4.320 0.003 0.000 0.220 9 A C 1.772 179.180 177.584 -0.293 0.000 1.170 9 A CA 2.271 54.202 52.037 -0.175 0.000 0.636 9 A CB -0.856 17.891 19.000 -0.422 0.000 0.810 9 A HN 0.801 nan 8.150 nan 0.000 0.448 10 T N -3.124 111.375 114.554 -0.092 0.000 3.107 10 T HA 0.266 4.617 4.350 0.003 0.000 0.249 10 T C 0.705 175.433 174.700 0.047 0.000 1.096 10 T CA 0.418 62.516 62.100 -0.003 0.000 1.012 10 T CB -0.170 68.714 68.868 0.026 0.000 0.977 10 T HN 0.145 nan 8.240 nan 0.000 0.527 11 S N 3.505 119.241 115.700 0.060 0.000 2.585 11 S HA 0.394 4.865 4.470 0.003 0.000 0.273 11 S C -2.347 172.319 174.600 0.110 0.000 1.339 11 S CA -0.903 57.306 58.200 0.015 0.000 1.028 11 S CB 0.579 63.680 63.200 -0.165 0.000 0.906 11 S HN 0.291 nan 8.310 nan 0.000 0.528 12 P HA 0.078 nan 4.420 nan 0.000 0.269 12 P C 0.886 178.293 177.300 0.179 0.000 1.209 12 P CA -0.444 62.718 63.100 0.104 0.000 0.776 12 P CB 0.382 32.113 31.700 0.052 0.000 0.876 13 L N 3.542 124.887 121.223 0.203 0.000 2.079 13 L HA -0.207 4.134 4.340 0.003 0.000 0.210 13 L C 2.152 179.121 176.870 0.165 0.000 1.081 13 L CA 2.368 57.356 54.840 0.248 0.000 0.752 13 L CB -1.575 40.586 42.059 0.170 0.000 0.896 13 L HN 0.451 nan 8.230 nan 0.000 0.433 14 A N -0.542 122.337 122.820 0.098 0.000 1.948 14 A HA -0.177 4.145 4.320 0.003 0.000 0.220 14 A C 2.453 180.053 177.584 0.027 0.000 1.177 14 A CA 1.944 54.018 52.037 0.061 0.000 0.636 14 A CB -1.128 17.904 19.000 0.053 0.000 0.815 14 A HN 0.600 nan 8.150 nan 0.000 0.449 15 A N -1.713 121.101 122.820 -0.010 0.000 1.930 15 A HA -0.105 4.216 4.320 0.003 0.000 0.217 15 A C 1.952 179.420 177.584 -0.194 0.000 1.175 15 A CA 1.219 53.185 52.037 -0.119 0.000 0.627 15 A CB -0.797 18.082 19.000 -0.203 0.000 0.815 15 A HN 0.744 nan 8.150 nan 0.000 0.443 16 W N 0.130 121.352 121.300 -0.129 0.000 2.358 16 W HA -0.075 4.586 4.660 0.003 0.000 0.303 16 W C 2.057 178.359 176.519 -0.361 0.000 1.208 16 W CA 1.104 58.283 57.345 -0.276 0.000 1.274 16 W CB -0.279 29.001 29.460 -0.299 0.000 1.138 16 W HN 0.207 nan 8.180 nan 0.000 0.515 17 L N -1.005 120.182 121.223 -0.059 0.000 2.093 17 L HA -0.233 4.108 4.340 0.003 0.000 0.208 17 L C 2.499 179.360 176.870 -0.014 0.000 1.085 17 L CA 0.961 55.738 54.840 -0.105 0.000 0.755 17 L CB -1.136 40.915 42.059 -0.013 0.000 0.904 17 L HN 0.163 nan 8.230 nan 0.000 0.435 18 C N -0.534 118.772 119.300 0.009 0.000 2.432 18 C HA -0.257 4.204 4.460 0.003 0.000 0.277 18 C C 2.882 177.928 174.990 0.094 0.000 1.249 18 C CA 0.786 59.832 59.018 0.046 0.000 1.725 18 C CB -0.667 27.114 27.740 0.068 0.000 2.028 18 C HN 0.610 nan 8.230 nan 0.000 0.477 19 Y N 1.511 121.747 120.300 -0.107 0.000 2.128 19 Y HA -0.137 4.415 4.550 0.002 0.000 0.284 19 Y C 2.131 177.946 175.900 -0.142 0.000 1.154 19 Y CA 2.130 60.144 58.100 -0.143 0.000 1.149 19 Y CB -0.578 37.690 38.460 -0.321 0.000 0.976 19 Y HN 0.322 nan 8.280 nan 0.000 0.505 20 L N -0.116 120.939 121.223 -0.280 0.000 2.131 20 L HA -0.192 4.150 4.340 0.003 0.000 0.210 20 L C 2.258 179.092 176.870 -0.061 0.000 1.092 20 L CA 1.682 56.285 54.840 -0.396 0.000 0.759 20 L CB -0.586 41.082 42.059 -0.651 0.000 0.903 20 L HN 0.259 nan 8.230 nan 0.000 0.435 21 E N -0.966 119.238 120.200 0.006 0.000 2.268 21 E HA -0.159 4.192 4.350 0.003 0.000 0.195 21 E C 1.712 178.161 176.600 -0.252 0.000 0.995 21 E CA 0.577 56.946 56.400 -0.052 0.000 0.836 21 E CB 0.137 29.743 29.700 -0.157 0.000 0.763 21 E HN 0.497 nan 8.360 nan 0.000 0.491 22 H N -0.512 118.511 119.070 -0.079 0.000 2.551 22 H HA 0.131 4.689 4.556 0.003 0.000 0.271 22 H C 0.790 176.034 175.328 -0.139 0.000 0.984 22 H CA 0.030 56.018 56.048 -0.100 0.000 1.164 22 H CB 0.190 29.892 29.762 -0.100 0.000 1.437 22 H HN 0.103 nan 8.280 nan 0.000 0.550 32 L N 1.871 123.121 121.223 0.044 0.000 2.627 32 L HA 0.245 4.587 4.340 0.003 0.000 0.232 32 L C 2.187 179.078 176.870 0.035 0.000 1.150 32 L CA 0.263 55.131 54.840 0.047 0.000 0.917 32 L CB -0.116 41.972 42.059 0.049 0.000 1.104 32 L HN 0.499 nan 8.230 nan 0.000 0.445 33 E N 0.407 120.625 120.200 0.030 0.000 2.077 33 E HA -0.206 4.146 4.350 0.003 0.000 0.193 33 E C 2.078 178.688 176.600 0.018 0.000 0.989 33 E CA 1.015 57.428 56.400 0.023 0.000 0.800 33 E CB 0.044 29.757 29.700 0.022 0.000 0.746 33 E HN 0.491 nan 8.360 nan 0.000 0.452 34 R N 0.504 121.017 120.500 0.022 0.000 2.062 34 R HA -0.070 4.272 4.340 0.003 0.000 0.231 34 R C 2.558 178.861 176.300 0.004 0.000 1.136 34 R CA 0.994 57.104 56.100 0.017 0.000 0.948 34 R CB -0.624 29.693 30.300 0.027 0.000 0.845 34 R HN 0.050 nan 8.270 nan 0.000 0.430 35 V N 1.525 121.445 119.914 0.011 0.000 2.407 35 V HA -0.258 3.864 4.120 0.003 0.000 0.248 35 V C 2.164 178.247 176.094 -0.018 0.000 1.055 35 V CA 1.835 64.130 62.300 -0.008 0.000 1.049 35 V CB -0.222 31.609 31.823 0.014 0.000 0.662 35 V HN 0.185 nan 8.190 nan 0.000 0.455 36 K N 0.052 120.451 120.400 -0.001 0.000 2.063 36 K HA -0.259 4.063 4.320 0.003 0.000 0.208 36 K C 2.255 178.847 176.600 -0.013 0.000 1.048 36 K CA 2.304 58.589 56.287 -0.003 0.000 0.928 36 K CB -0.414 32.092 32.500 0.009 0.000 0.713 36 K HN 0.646 nan 8.250 nan 0.000 0.442 37 Q N -0.250 119.544 119.800 -0.011 0.000 2.124 37 Q HA -0.124 4.217 4.340 0.003 0.000 0.202 37 Q C 1.751 177.735 176.000 -0.027 0.000 0.977 37 Q CA 1.623 57.418 55.803 -0.014 0.000 0.850 37 Q CB 0.128 28.862 28.738 -0.006 0.000 0.901 37 Q HN 0.200 nan 8.270 nan 0.000 0.429 38 V N 1.007 120.896 119.914 -0.041 0.000 2.307 38 V HA -0.246 3.876 4.120 0.003 0.000 0.245 38 V C 2.412 178.462 176.094 -0.072 0.000 1.045 38 V CA 1.729 63.989 62.300 -0.066 0.000 1.024 38 V CB -1.171 30.591 31.823 -0.103 0.000 0.651 38 V HN 0.516 nan 8.190 nan 0.000 0.449 39 A N -0.384 122.395 122.820 -0.068 0.000 1.940 39 A HA -0.263 4.059 4.320 0.003 0.000 0.219 39 A C 2.187 179.743 177.584 -0.047 0.000 1.176 39 A CA 2.009 54.007 52.037 -0.065 0.000 0.631 39 A CB -0.464 18.503 19.000 -0.054 0.000 0.814 39 A HN 0.635 nan 8.150 nan 0.000 0.446 40 E N -0.557 119.622 120.200 -0.034 0.000 2.047 40 E HA -0.173 4.178 4.350 0.003 0.000 0.191 40 E C 2.313 178.896 176.600 -0.028 0.000 0.987 40 E CA 1.073 57.458 56.400 -0.025 0.000 0.799 40 E CB -0.165 29.525 29.700 -0.016 0.000 0.752 40 E HN 0.543 nan 8.360 nan 0.000 0.449 41 R N 0.278 120.759 120.500 -0.031 0.000 2.139 41 R HA -0.115 4.226 4.340 0.003 0.000 0.243 41 R C 1.886 178.164 176.300 -0.037 0.000 1.145 41 R CA 0.973 57.054 56.100 -0.031 0.000 0.976 41 R CB -0.168 30.112 30.300 -0.033 0.000 0.866 41 R HN 0.211 nan 8.270 nan 0.000 0.449 42 L N 0.228 121.421 121.223 -0.049 0.000 2.667 42 L HA 0.133 4.474 4.340 0.003 0.000 0.232 42 L C -0.111 176.729 176.870 -0.051 0.000 1.138 42 L CA -0.284 54.523 54.840 -0.056 0.000 0.921 42 L CB -0.047 41.966 42.059 -0.077 0.000 1.180 42 L HN 0.123 nan 8.230 nan 0.000 0.487 43 D N 1.334 121.709 120.400 -0.042 0.000 2.697 43 D HA -0.216 4.426 4.640 0.003 0.000 0.235 43 D C 0.422 176.698 176.300 -0.040 0.000 1.167 43 D CA 0.671 54.650 54.000 -0.035 0.000 0.656 43 D CB -0.855 39.927 40.800 -0.030 0.000 1.025 43 D HN 0.314 nan 8.370 nan 0.000 0.419 44 L N 0.094 121.289 121.223 -0.047 0.000 2.728 44 L HA 0.194 4.535 4.340 0.003 0.000 0.238 44 L C 2.010 178.859 176.870 -0.035 0.000 1.143 44 L CA -0.341 54.468 54.840 -0.051 0.000 0.937 44 L CB 0.072 42.083 42.059 -0.079 0.000 1.225 44 L HN 0.232 nan 8.230 nan 0.000 0.507 45 L N -0.105 121.102 121.223 -0.025 0.000 2.554 45 L HA 0.004 4.346 4.340 0.003 0.000 0.226 45 L C 0.661 177.526 176.870 -0.009 0.000 1.137 45 L CA 0.931 55.763 54.840 -0.013 0.000 0.863 45 L CB -0.040 42.014 42.059 -0.008 0.000 0.985 45 L HN 0.214 nan 8.230 nan 0.000 0.451 46 K N 0.097 120.488 120.400 -0.015 0.000 3.146 46 K HA 0.208 4.530 4.320 0.003 0.000 0.168 46 K C -1.757 174.829 176.600 -0.024 0.000 1.075 46 K CA -0.992 55.283 56.287 -0.020 0.000 0.843 46 K CB 1.080 33.568 32.500 -0.020 0.000 1.002 46 K HN -0.138 nan 8.250 nan 0.000 0.597 47 P HA -0.122 nan 4.420 nan 0.000 0.222 47 P C -0.038 177.237 177.300 -0.043 0.000 1.147 47 P CA 0.836 63.937 63.100 0.002 0.000 0.790 47 P CB 0.408 32.147 31.700 0.065 0.000 0.780 48 A N -1.227 121.544 122.820 -0.082 0.000 2.610 48 A HA 0.545 4.866 4.320 0.003 0.000 0.291 48 A C -2.456 175.065 177.584 -0.104 0.000 1.086 48 A CA -1.005 50.965 52.037 -0.110 0.000 0.677 48 A CB 0.529 19.420 19.000 -0.182 0.000 1.278 48 A HN -0.288 nan 8.150 nan 0.000 0.414 49 P HA 0.071 nan 4.420 nan 0.000 0.226 49 P C -0.084 177.153 177.300 -0.106 0.000 1.153 49 P CA 1.256 64.305 63.100 -0.084 0.000 0.777 49 P CB 0.230 31.887 31.700 -0.071 0.000 0.794 50 K N 0.018 120.311 120.400 -0.177 0.000 2.471 50 K HA 0.541 4.863 4.320 0.003 0.000 0.252 50 K C -1.253 175.116 176.600 -0.385 0.000 0.938 50 K CA -0.475 55.658 56.287 -0.257 0.000 0.796 50 K CB 0.963 33.263 32.500 -0.333 0.000 1.161 50 K HN -0.178 nan 8.250 nan 0.000 0.425 51 I N 4.422 124.811 120.570 -0.302 0.000 2.499 51 I HA 0.441 4.613 4.170 0.003 0.000 0.288 51 I C -1.127 174.976 176.117 -0.023 0.000 1.048 51 I CA -0.822 60.343 61.300 -0.225 0.000 1.062 51 I CB 1.243 39.201 38.000 -0.071 0.000 1.238 51 I HN 0.375 nan 8.210 nan 0.000 0.426 52 F N 3.168 123.117 119.950 -0.002 0.000 2.467 52 F HA 0.535 5.063 4.527 0.002 0.000 0.336 52 F C 0.348 176.178 175.800 0.050 0.000 1.123 52 F CA -1.205 56.810 58.000 0.026 0.000 0.964 52 F CB 2.015 41.020 39.000 0.010 0.000 1.136 52 F HN 0.216 nan 8.300 nan 0.000 0.447 53 T N 3.317 118.032 114.554 0.268 0.000 2.792 53 T HA 0.604 4.956 4.350 0.003 0.000 0.280 53 T C -0.715 174.093 174.700 0.181 0.000 0.990 53 T CA -0.544 61.677 62.100 0.201 0.000 0.960 53 T CB 1.554 70.528 68.868 0.177 0.000 0.939 53 T HN 0.247 nan 8.240 nan 0.000 0.439 54 V N 2.971 122.979 119.914 0.156 0.000 2.376 54 V HA 0.755 4.877 4.120 0.003 0.000 0.287 54 V C 0.201 176.357 176.094 0.104 0.000 1.015 54 V CA -0.770 61.606 62.300 0.127 0.000 0.834 54 V CB 1.075 32.964 31.823 0.110 0.000 1.001 54 V HN 1.082 nan 8.190 nan 0.000 0.428 55 A N 3.570 126.444 122.820 0.090 0.000 2.282 55 A HA 1.077 5.398 4.320 0.003 0.000 0.324 55 A C 0.327 177.939 177.584 0.047 0.000 1.119 55 A CA -0.135 51.934 52.037 0.053 0.000 0.880 55 A CB 1.703 20.711 19.000 0.014 0.000 1.294 55 A HN 1.850 nan 8.150 nan 0.000 0.493 56 G N -1.799 107.013 108.800 0.020 0.000 2.321 56 G HA2 0.373 4.335 3.960 0.003 0.000 0.339 56 G HA3 0.373 4.335 3.960 0.003 0.000 0.339 56 G C 0.056 174.947 174.900 -0.014 0.000 1.518 56 G CA 0.215 45.319 45.100 0.007 0.000 0.994 56 G HN 0.830 nan 8.290 nan 0.000 0.668 57 T N 0.595 115.120 114.554 -0.049 0.000 2.735 57 T HA 0.111 4.463 4.350 0.003 0.000 0.256 57 T C 1.014 175.686 174.700 -0.046 0.000 1.042 57 T CA 1.283 63.349 62.100 -0.056 0.000 1.147 57 T CB -0.185 68.614 68.868 -0.114 0.000 0.865 57 T HN 0.469 nan 8.240 nan 0.000 0.421 58 N N -0.595 118.058 118.700 -0.078 0.000 2.402 58 N HA 0.495 5.237 4.740 0.003 0.000 0.294 58 N C 0.839 176.342 175.510 -0.012 0.000 1.203 58 N CA 0.318 53.347 53.050 -0.035 0.000 0.838 58 N CB 1.587 40.084 38.487 0.017 0.000 1.306 58 N HN 0.417 nan 8.380 nan 0.000 0.510 59 G N 0.080 108.870 108.800 -0.016 0.000 2.179 59 G HA2 -0.335 3.627 3.960 0.003 0.000 0.260 59 G HA3 -0.335 3.627 3.960 0.003 0.000 0.260 59 G C 0.952 175.850 174.900 -0.002 0.000 0.977 59 G CA 0.628 45.711 45.100 -0.028 0.000 0.641 59 G HN 0.561 nan 8.290 nan 0.000 0.533 60 K N 0.158 120.569 120.400 0.017 0.000 2.025 60 K HA 0.037 4.358 4.320 0.003 0.000 0.207 60 K C 2.838 179.458 176.600 0.034 0.000 1.049 60 K CA 1.297 57.603 56.287 0.033 0.000 0.933 60 K CB -0.456 32.068 32.500 0.039 0.000 0.714 60 K HN 0.369 nan 8.250 nan 0.000 0.438 61 G N 1.206 110.029 108.800 0.038 0.000 2.459 61 G HA2 -0.309 3.653 3.960 0.003 0.000 0.217 61 G HA3 -0.309 3.653 3.960 0.003 0.000 0.217 61 G C 1.668 176.581 174.900 0.021 0.000 1.183 61 G CA 1.791 46.917 45.100 0.045 0.000 0.776 61 G HN 0.451 nan 8.290 nan 0.000 0.552 62 T N -1.877 112.673 114.554 -0.006 0.000 2.951 62 T HA -0.031 4.320 4.350 0.003 0.000 0.268 62 T C 2.290 176.972 174.700 -0.030 0.000 1.073 62 T CA 1.854 63.937 62.100 -0.028 0.000 1.134 62 T CB -0.516 68.311 68.868 -0.068 0.000 0.884 62 T HN 0.169 nan 8.240 nan 0.000 0.479 63 T N 1.465 116.006 114.554 -0.021 0.000 2.708 63 T HA -0.110 4.242 4.350 0.003 0.000 0.266 63 T C 2.267 176.968 174.700 0.001 0.000 1.037 63 T CA 1.443 63.534 62.100 -0.016 0.000 1.146 63 T CB -0.912 67.959 68.868 0.004 0.000 0.865 63 T HN 0.513 nan 8.240 nan 0.000 0.435 64 C N 1.497 120.812 119.300 0.026 0.000 2.425 64 C HA -0.075 4.386 4.460 0.003 0.000 0.277 64 C C 3.244 178.256 174.990 0.037 0.000 1.280 64 C CA 0.419 59.465 59.018 0.047 0.000 1.744 64 C CB -1.462 26.316 27.740 0.064 0.000 1.989 64 C HN 0.879 nan 8.230 nan 0.000 0.491 65 C N 0.248 119.563 119.300 0.024 0.000 2.446 65 C HA -0.042 4.420 4.460 0.003 0.000 0.279 65 C C 2.603 177.598 174.990 0.008 0.000 1.366 65 C CA 1.487 60.517 59.018 0.020 0.000 1.763 65 C CB -1.712 26.038 27.740 0.018 0.000 1.929 65 C HN 0.587 nan 8.230 nan 0.000 0.509 66 T N 2.072 116.623 114.554 -0.005 0.000 2.770 66 T HA -0.006 4.345 4.350 0.003 0.000 0.263 66 T C 1.821 176.512 174.700 -0.014 0.000 1.039 66 T CA 1.719 63.809 62.100 -0.016 0.000 1.142 66 T CB -0.356 68.490 68.868 -0.036 0.000 0.868 66 T HN 0.570 nan 8.240 nan 0.000 0.435 67 L N 0.934 122.153 121.223 -0.006 0.000 1.990 67 L HA -0.200 4.142 4.340 0.003 0.000 0.213 67 L C 2.843 179.735 176.870 0.036 0.000 1.072 67 L CA 1.800 56.654 54.840 0.022 0.000 0.755 67 L CB -0.569 41.538 42.059 0.080 0.000 0.889 67 L HN 0.375 nan 8.230 nan 0.000 0.432 68 E N 0.201 120.421 120.200 0.033 0.000 2.038 68 E HA -0.273 4.079 4.350 0.003 0.000 0.195 68 E C 2.203 178.809 176.600 0.010 0.000 1.000 68 E CA 1.337 57.749 56.400 0.021 0.000 0.803 68 E CB -0.052 29.663 29.700 0.023 0.000 0.750 68 E HN 0.459 nan 8.360 nan 0.000 0.448 69 A N 1.048 123.873 122.820 0.008 0.000 1.908 69 A HA -0.177 4.145 4.320 0.003 0.000 0.218 69 A C 2.189 179.770 177.584 -0.004 0.000 1.181 69 A CA 1.531 53.569 52.037 0.003 0.000 0.627 69 A CB -0.638 18.364 19.000 0.004 0.000 0.818 69 A HN 0.361 nan 8.150 nan 0.000 0.445 70 I N -0.600 119.964 120.570 -0.010 0.000 2.252 70 I HA -0.226 3.945 4.170 0.003 0.000 0.245 70 I C 2.323 178.430 176.117 -0.016 0.000 1.102 70 I CA 1.017 62.303 61.300 -0.022 0.000 1.385 70 I CB -0.298 37.676 38.000 -0.043 0.000 1.064 70 I HN 0.273 nan 8.210 nan 0.000 0.414 71 L N 0.070 121.291 121.223 -0.003 0.000 2.093 71 L HA -0.186 4.155 4.340 0.003 0.000 0.208 71 L C 2.483 179.344 176.870 -0.015 0.000 1.085 71 L CA 1.150 55.988 54.840 -0.004 0.000 0.755 71 L CB -0.480 41.583 42.059 0.007 0.000 0.904 71 L HN 0.239 nan 8.230 nan 0.000 0.435 72 L N -0.328 120.888 121.223 -0.012 0.000 2.046 72 L HA -0.191 4.150 4.340 0.003 0.000 0.208 72 L C 2.860 179.722 176.870 -0.012 0.000 1.077 72 L CA 1.143 55.975 54.840 -0.012 0.000 0.747 72 L CB -0.737 41.318 42.059 -0.006 0.000 0.896 72 L HN 0.252 nan 8.230 nan 0.000 0.432 73 A N 0.009 122.822 122.820 -0.012 0.000 1.972 73 A HA -0.095 4.227 4.320 0.003 0.000 0.219 73 A C 2.329 179.903 177.584 -0.017 0.000 1.169 73 A CA 1.488 53.517 52.037 -0.013 0.000 0.635 73 A CB -0.542 18.450 19.000 -0.014 0.000 0.810 73 A HN 0.394 nan 8.150 nan 0.000 0.446 74 A N -1.634 121.174 122.820 -0.019 0.000 2.235 74 A HA 0.399 4.721 4.320 0.003 0.000 0.208 74 A C 1.726 179.298 177.584 -0.021 0.000 1.172 74 A CA 1.170 53.194 52.037 -0.021 0.000 0.786 74 A CB -1.033 17.953 19.000 -0.023 0.000 0.804 74 A HN 1.879 nan 8.150 nan 0.000 0.479 75 G N -1.455 107.334 108.800 -0.019 0.000 2.136 75 G HA2 -0.202 3.760 3.960 0.003 0.000 0.242 75 G HA3 -0.202 3.760 3.960 0.003 0.000 0.242 75 G C 0.021 174.906 174.900 -0.024 0.000 0.989 75 G CA 0.326 45.415 45.100 -0.019 0.000 0.682 75 G HN 0.431 nan 8.290 nan 0.000 0.522 76 L N -0.317 120.889 121.223 -0.028 0.000 2.399 76 L HA 0.604 4.946 4.340 0.003 0.000 0.265 76 L C 1.150 177.995 176.870 -0.042 0.000 1.089 76 L CA -1.048 53.769 54.840 -0.039 0.000 0.802 76 L CB 0.945 42.977 42.059 -0.046 0.000 1.180 76 L HN 0.062 nan 8.230 nan 0.000 0.454 77 R N 1.172 121.641 120.500 -0.051 0.000 2.221 77 R HA 0.552 4.894 4.340 0.003 0.000 0.327 77 R C -1.248 175.004 176.300 -0.080 0.000 1.033 77 R CA -0.443 55.626 56.100 -0.052 0.000 0.887 77 R CB 1.370 31.642 30.300 -0.046 0.000 1.057 77 R HN 0.291 nan 8.270 nan 0.000 0.455 78 V N 1.639 121.509 119.914 -0.075 0.000 2.709 78 V HA 0.617 4.739 4.120 0.003 0.000 0.308 78 V C 0.221 176.244 176.094 -0.118 0.000 1.062 78 V CA -0.940 61.291 62.300 -0.114 0.000 0.901 78 V CB 2.216 33.993 31.823 -0.076 0.000 1.003 78 V HN 0.940 nan 8.190 nan 0.000 0.425 79 G N 1.999 110.644 108.800 -0.257 0.000 2.482 79 G HA2 0.706 4.667 3.960 0.003 0.000 0.317 79 G HA3 0.706 4.667 3.960 0.003 0.000 0.317 79 G C -1.520 173.178 174.900 -0.337 0.000 1.241 79 G CA -0.647 44.270 45.100 -0.304 0.000 0.967 79 G HN 0.587 nan 8.290 nan 0.000 0.482 80 V N 1.585 121.512 119.914 0.022 0.000 2.638 80 V HA 0.375 4.496 4.120 0.003 0.000 0.306 80 V C -1.417 174.954 176.094 0.462 0.000 1.052 80 V CA -0.906 61.476 62.300 0.136 0.000 0.885 80 V CB 1.701 33.591 31.823 0.112 0.000 0.999 80 V HN 0.720 nan 8.190 nan 0.000 0.424 81 Y N 4.517 125.010 120.300 0.322 0.000 2.342 81 Y HA 0.717 5.268 4.550 0.002 0.000 0.338 81 Y C 0.271 176.288 175.900 0.195 0.000 0.965 81 Y CA -0.665 57.620 58.100 0.307 0.000 1.159 81 Y CB 1.515 40.188 38.460 0.356 0.000 1.157 81 Y HN 0.770 nan 8.280 nan 0.000 0.486 82 S N 3.137 118.740 115.700 -0.162 0.000 2.627 82 S HA 0.961 5.433 4.470 0.003 0.000 0.283 82 S C -0.967 173.462 174.600 -0.285 0.000 1.127 82 S CA -0.414 57.673 58.200 -0.189 0.000 0.863 82 S CB 1.688 64.877 63.200 -0.017 0.000 1.121 82 S HN 1.021 nan 8.310 nan 0.000 0.479 83 S N -0.283 115.302 115.700 -0.192 0.000 2.552 83 S HA 0.745 5.216 4.470 0.003 0.000 0.272 83 S C -3.239 171.199 174.600 -0.270 0.000 1.150 83 S CA -1.001 57.093 58.200 -0.177 0.000 0.849 83 S CB 0.847 64.008 63.200 -0.065 0.000 1.113 83 S HN 0.693 nan 8.310 nan 0.000 0.458 84 P HA 0.417 nan 4.420 nan 0.000 0.312 84 P C -0.821 176.276 177.300 -0.338 0.000 1.308 84 P CA -0.336 62.465 63.100 -0.497 0.000 0.743 84 P CB 0.262 31.470 31.700 -0.819 0.000 1.364 85 H N -2.208 116.734 119.070 -0.214 0.000 2.737 85 H HA 0.428 4.985 4.556 0.003 0.000 0.358 85 H C 0.443 175.811 175.328 0.068 0.000 1.187 85 H CA -0.856 55.169 56.048 -0.038 0.000 1.221 85 H CB 1.112 30.846 29.762 -0.048 0.000 1.799 85 H HN 0.109 nan 8.280 nan 0.000 0.568 86 L N -0.306 121.072 121.223 0.259 0.000 2.194 86 L HA 0.108 4.450 4.340 0.003 0.000 0.197 86 L C 2.224 179.201 176.870 0.179 0.000 1.106 86 L CA 0.491 55.437 54.840 0.176 0.000 0.785 86 L CB -0.057 42.072 42.059 0.116 0.000 0.960 86 L HN 0.465 nan 8.230 nan 0.000 0.465 87 L N -1.652 119.691 121.223 0.199 0.000 2.577 87 L HA 0.224 4.566 4.340 0.003 0.000 0.225 87 L C 0.289 177.269 176.870 0.184 0.000 1.053 87 L CA 0.068 55.010 54.840 0.169 0.000 0.866 87 L CB 0.503 42.617 42.059 0.092 0.000 1.132 87 L HN 0.074 nan 8.230 nan 0.000 0.486 88 R N -1.668 118.908 120.500 0.127 0.000 2.575 88 R HA 0.164 4.506 4.340 0.003 0.000 0.293 88 R C -0.139 175.939 176.300 -0.370 0.000 0.983 88 R CA -0.587 55.489 56.100 -0.041 0.000 0.887 88 R CB 1.621 31.912 30.300 -0.017 0.000 1.184 88 R HN -0.143 nan 8.270 nan 0.000 0.445 89 Y N 2.285 122.184 120.300 -0.668 0.000 2.241 89 Y HA -0.279 4.273 4.550 0.003 0.000 0.286 89 Y C 2.283 177.937 175.900 -0.411 0.000 1.166 89 Y CA 2.582 60.221 58.100 -0.770 0.000 1.203 89 Y CB 0.140 38.371 38.460 -0.382 0.000 0.977 89 Y HN 0.757 nan 8.280 nan 0.000 0.529 90 T N -2.532 111.858 114.554 -0.273 0.000 2.897 90 T HA -0.213 4.138 4.350 0.003 0.000 0.271 90 T C 1.438 176.060 174.700 -0.130 0.000 1.084 90 T CA 1.516 63.453 62.100 -0.272 0.000 1.123 90 T CB -0.491 68.302 68.868 -0.125 0.000 0.865 90 T HN 0.545 nan 8.240 nan 0.000 0.496 91 E N 1.055 121.178 120.200 -0.127 0.000 2.209 91 E HA -0.121 4.230 4.350 0.003 0.000 0.196 91 E C 2.431 179.009 176.600 -0.036 0.000 0.993 91 E CA 0.780 57.159 56.400 -0.036 0.000 0.819 91 E CB -0.176 29.538 29.700 0.022 0.000 0.745 91 E HN 0.578 nan 8.360 nan 0.000 0.477 92 R N 0.226 120.634 120.500 -0.153 0.000 2.235 92 R HA 0.004 4.346 4.340 0.003 0.000 0.213 92 R C 0.031 176.402 176.300 0.118 0.000 1.059 92 R CA 0.470 56.511 56.100 -0.100 0.000 0.997 92 R CB 0.414 30.533 30.300 -0.302 0.000 0.884 92 R HN -0.047 nan 8.270 nan 0.000 0.462 93 V N 1.985 121.983 119.914 0.140 0.000 2.419 93 V HA 0.282 4.404 4.120 0.003 0.000 0.287 93 V C -0.391 175.815 176.094 0.187 0.000 1.017 93 V CA -0.732 61.685 62.300 0.194 0.000 0.844 93 V CB 1.626 33.477 31.823 0.045 0.000 1.011 93 V HN 0.121 nan 8.190 nan 0.000 0.429 94 R N 4.920 125.560 120.500 0.232 0.000 2.393 94 R HA 0.751 5.093 4.340 0.003 0.000 0.310 94 R C -1.100 175.322 176.300 0.204 0.000 0.968 94 R CA -0.591 55.612 56.100 0.171 0.000 0.867 94 R CB 2.314 32.689 30.300 0.125 0.000 1.124 94 R HN 0.562 nan 8.270 nan 0.000 0.450 95 I N 3.124 123.777 120.570 0.138 0.000 2.466 95 I HA 0.087 4.258 4.170 0.003 0.000 0.289 95 I C -0.115 176.036 176.117 0.056 0.000 1.026 95 I CA -0.651 60.715 61.300 0.110 0.000 1.078 95 I CB 2.011 40.078 38.000 0.112 0.000 1.249 95 I HN 0.540 nan 8.210 nan 0.000 0.429 96 Q N 4.211 124.030 119.800 0.032 0.000 2.457 96 Q HA -0.231 4.111 4.340 0.003 0.000 0.283 96 Q C 1.012 177.026 176.000 0.023 0.000 1.234 96 Q CA 1.212 57.025 55.803 0.017 0.000 0.877 96 Q CB -1.699 27.046 28.738 0.011 0.000 1.250 96 Q HN 1.269 nan 8.270 nan 0.000 0.481 97 G N -1.552 107.268 108.800 0.033 0.000 2.179 97 G HA2 -0.294 3.668 3.960 0.003 0.000 0.260 97 G HA3 -0.294 3.668 3.960 0.003 0.000 0.260 97 G C 0.038 174.963 174.900 0.042 0.000 0.977 97 G CA 0.679 45.801 45.100 0.036 0.000 0.641 97 G HN 0.307 nan 8.290 nan 0.000 0.533 98 Q N 0.094 119.922 119.800 0.048 0.000 2.387 98 Q HA 0.519 4.860 4.340 0.003 0.000 0.273 98 Q C -0.077 175.960 176.000 0.062 0.000 1.089 98 Q CA -0.627 55.204 55.803 0.047 0.000 0.824 98 Q CB 1.541 30.300 28.738 0.036 0.000 1.367 98 Q HN 0.606 nan 8.270 nan 0.000 0.443 99 E N 0.973 121.210 120.200 0.061 0.000 2.349 99 E HA 0.351 4.703 4.350 0.003 0.000 0.265 99 E C -0.182 176.467 176.600 0.082 0.000 1.064 99 E CA -0.310 56.137 56.400 0.079 0.000 0.886 99 E CB 0.968 30.705 29.700 0.063 0.000 1.036 99 E HN 0.293 nan 8.360 nan 0.000 0.413 100 L N 1.195 122.491 121.223 0.121 0.000 2.454 100 L HA 0.216 4.558 4.340 0.003 0.000 0.256 100 L C 0.712 177.664 176.870 0.136 0.000 1.136 100 L CA -0.712 54.188 54.840 0.099 0.000 0.804 100 L CB 0.935 43.016 42.059 0.037 0.000 1.181 100 L HN 0.599 nan 8.230 nan 0.000 0.469 101 S N -0.711 115.047 115.700 0.097 0.000 2.584 101 S HA 0.050 4.522 4.470 0.003 0.000 0.270 101 S C 0.745 175.450 174.600 0.176 0.000 1.346 101 S CA -0.537 57.724 58.200 0.102 0.000 1.018 101 S CB 0.889 64.125 63.200 0.061 0.000 0.899 101 S HN 0.663 nan 8.310 nan 0.000 0.542 102 E N 1.491 121.774 120.200 0.138 0.000 2.118 102 E HA -0.181 4.170 4.350 0.003 0.000 0.195 102 E C 2.354 179.063 176.600 0.182 0.000 0.992 102 E CA 1.270 57.763 56.400 0.154 0.000 0.804 102 E CB -0.510 29.257 29.700 0.112 0.000 0.741 102 E HN 0.843 nan 8.360 nan 0.000 0.458 103 A N 1.532 124.443 122.820 0.151 0.000 1.908 103 A HA -0.271 4.050 4.320 0.003 0.000 0.218 103 A C 1.923 179.619 177.584 0.187 0.000 1.181 103 A CA 1.680 53.829 52.037 0.187 0.000 0.627 103 A CB -0.447 18.633 19.000 0.134 0.000 0.818 103 A HN 0.191 nan 8.150 nan 0.000 0.445 104 E N -1.180 119.062 120.200 0.070 0.000 2.110 104 E HA -0.177 4.174 4.350 0.003 0.000 0.193 104 E C 1.965 178.483 176.600 -0.136 0.000 0.988 104 E CA 1.123 57.491 56.400 -0.053 0.000 0.804 104 E CB -0.260 29.366 29.700 -0.125 0.000 0.745 104 E HN 0.735 nan 8.360 nan 0.000 0.458 105 H N -0.225 118.774 119.070 -0.118 0.000 2.326 105 H HA -0.005 4.551 4.556 0.001 0.000 0.301 105 H C 2.412 177.516 175.328 -0.374 0.000 1.081 105 H CA 1.340 57.205 56.048 -0.305 0.000 1.334 105 H CB 0.083 29.734 29.762 -0.183 0.000 1.385 105 H HN 0.078 nan 8.280 nan 0.000 0.504 106 S N -0.038 115.669 115.700 0.011 0.000 2.370 106 S HA -0.164 4.307 4.470 0.003 0.000 0.226 106 S C 1.906 176.358 174.600 -0.246 0.000 1.033 106 S CA 1.186 59.333 58.200 -0.088 0.000 1.011 106 S CB -0.252 63.080 63.200 0.220 0.000 0.852 106 S HN 0.531 nan 8.310 nan 0.000 0.457 107 H N 0.333 119.331 119.070 -0.119 0.000 2.387 107 H HA 0.028 4.586 4.556 0.003 0.000 0.299 107 H C 2.545 177.749 175.328 -0.207 0.000 1.090 107 H CA 1.499 57.480 56.048 -0.112 0.000 1.332 107 H CB -0.292 29.422 29.762 -0.080 0.000 1.386 107 H HN 0.285 nan 8.280 nan 0.000 0.516 108 S N -0.618 114.955 115.700 -0.212 0.000 2.355 108 S HA -0.140 4.332 4.470 0.003 0.000 0.222 108 S C 1.839 176.237 174.600 -0.336 0.000 1.031 108 S CA 0.928 58.940 58.200 -0.312 0.000 0.993 108 S CB -0.342 62.581 63.200 -0.461 0.000 0.859 108 S HN 0.250 nan 8.310 nan 0.000 0.453 109 F N 2.218 121.870 119.950 -0.497 0.000 2.126 109 F HA 0.014 4.543 4.527 0.004 0.000 0.299 109 F C 2.692 178.062 175.800 -0.717 0.000 1.096 109 F CA 0.653 58.239 58.000 -0.691 0.000 1.255 109 F CB -1.319 36.782 39.000 -1.497 0.000 0.997 109 F HN 0.287 nan 8.300 nan 0.000 0.479 110 A N -0.504 121.984 122.820 -0.554 0.000 1.940 110 A HA -0.255 4.067 4.320 0.003 0.000 0.219 110 A C 2.159 179.751 177.584 0.012 0.000 1.176 110 A CA 1.802 53.801 52.037 -0.065 0.000 0.631 110 A CB -0.829 18.223 19.000 0.086 0.000 0.814 110 A HN 0.491 nan 8.150 nan 0.000 0.446 111 Q N -0.797 118.970 119.800 -0.054 0.000 2.119 111 Q HA -0.113 4.229 4.340 0.003 0.000 0.201 111 Q C 1.945 177.914 176.000 -0.052 0.000 0.972 111 Q CA 1.163 56.942 55.803 -0.041 0.000 0.847 111 Q CB -0.236 28.460 28.738 -0.071 0.000 0.903 111 Q HN 0.615 nan 8.270 nan 0.000 0.433 112 I N 0.787 121.310 120.570 -0.078 0.000 2.252 112 I HA -0.210 3.961 4.170 0.003 0.000 0.245 112 I C 2.308 178.363 176.117 -0.103 0.000 1.102 112 I CA 1.302 62.494 61.300 -0.179 0.000 1.385 112 I CB -1.115 36.665 38.000 -0.366 0.000 1.064 112 I HN 0.223 nan 8.210 nan 0.000 0.414 113 E N 1.652 121.951 120.200 0.164 0.000 2.077 113 E HA -0.168 4.184 4.350 0.003 0.000 0.193 113 E C 2.205 178.907 176.600 0.170 0.000 0.989 113 E CA 1.889 58.502 56.400 0.355 0.000 0.800 113 E CB -0.190 29.845 29.700 0.559 0.000 0.746 113 E HN 0.373 nan 8.360 nan 0.000 0.452 114 A N 0.026 122.911 122.820 0.108 0.000 1.898 114 A HA 0.042 4.363 4.320 0.003 0.000 0.216 114 A C 2.467 180.068 177.584 0.028 0.000 1.181 114 A CA 1.558 53.633 52.037 0.064 0.000 0.620 114 A CB -1.186 17.842 19.000 0.047 0.000 0.819 114 A HN 0.408 nan 8.150 nan 0.000 0.442 115 G N 0.371 109.169 108.800 -0.004 0.000 2.443 115 G HA2 -0.198 3.764 3.960 0.003 0.000 0.219 115 G HA3 -0.198 3.764 3.960 0.003 0.000 0.219 115 G C 1.642 176.519 174.900 -0.038 0.000 1.131 115 G CA 0.913 45.994 45.100 -0.032 0.000 0.775 115 G HN 0.748 nan 8.290 nan 0.000 0.547 116 R N 0.014 120.489 120.500 -0.041 0.000 2.236 116 R HA 0.321 4.663 4.340 0.003 0.000 0.208 116 R C 1.909 178.211 176.300 0.004 0.000 1.036 116 R CA 0.896 56.971 56.100 -0.042 0.000 1.001 116 R CB -0.517 29.743 30.300 -0.067 0.000 0.896 116 R HN 0.332 nan 8.270 nan 0.000 0.464 117 G N 1.771 110.586 108.800 0.024 0.000 2.686 117 G HA2 -0.378 3.584 3.960 0.003 0.000 0.329 117 G HA3 -0.378 3.584 3.960 0.003 0.000 0.329 117 G C 0.287 175.216 174.900 0.049 0.000 1.187 117 G CA 0.777 45.897 45.100 0.034 0.000 0.965 117 G HN 0.487 nan 8.290 nan 0.000 0.549 118 D N 0.923 121.346 120.400 0.039 0.000 2.398 118 D HA 0.232 4.873 4.640 0.003 0.000 0.210 118 D C 0.943 177.270 176.300 0.045 0.000 1.094 118 D CA 0.014 54.041 54.000 0.044 0.000 0.839 118 D CB 0.741 41.560 40.800 0.033 0.000 0.963 118 D HN 0.415 nan 8.370 nan 0.000 0.506 119 I N 2.221 122.814 120.570 0.039 0.000 2.416 119 I HA -0.005 4.167 4.170 0.003 0.000 0.288 119 I C 0.950 177.099 176.117 0.053 0.000 1.051 119 I CA -0.286 61.034 61.300 0.034 0.000 1.375 119 I CB 1.104 39.112 38.000 0.014 0.000 1.407 119 I HN -0.141 nan 8.210 nan 0.000 0.516 120 S N 7.508 123.243 115.700 0.059 0.000 2.584 120 S HA 0.685 5.157 4.470 0.003 0.000 0.273 120 S C -0.593 174.058 174.600 0.085 0.000 1.311 120 S CA -0.731 57.517 58.200 0.081 0.000 1.034 120 S CB 1.212 64.452 63.200 0.067 0.000 0.939 120 S HN 0.483 nan 8.310 nan 0.000 0.513 121 L N 2.035 123.338 121.223 0.134 0.000 2.370 121 L HA 0.548 4.890 4.340 0.003 0.000 0.266 121 L C 0.705 177.694 176.870 0.198 0.000 1.002 121 L CA -0.979 53.950 54.840 0.149 0.000 0.818 121 L CB 2.549 44.688 42.059 0.132 0.000 1.325 121 L HN 0.969 nan 8.230 nan 0.000 0.418 122 T N -2.749 111.921 114.554 0.193 0.000 2.788 122 T HA 0.081 4.433 4.350 0.003 0.000 0.287 122 T C 1.015 175.902 174.700 0.310 0.000 1.007 122 T CA -0.010 62.223 62.100 0.221 0.000 1.005 122 T CB 0.687 69.687 68.868 0.220 0.000 1.012 122 T HN 0.571 nan 8.240 nan 0.000 0.530 123 Y N 0.572 120.968 120.300 0.160 0.000 2.114 123 Y HA -0.167 4.384 4.550 0.002 0.000 0.282 123 Y C 2.029 178.113 175.900 0.307 0.000 1.165 123 Y CA 1.857 60.056 58.100 0.166 0.000 1.148 123 Y CB -0.343 38.183 38.460 0.111 0.000 0.972 123 Y HN 0.703 nan 8.280 nan 0.000 0.504 124 F N 1.114 121.363 119.950 0.498 0.000 2.206 124 F HA -0.071 4.458 4.527 0.002 0.000 0.298 124 F C 2.081 178.078 175.800 0.328 0.000 1.090 124 F CA 1.761 60.024 58.000 0.438 0.000 1.323 124 F CB -0.331 38.857 39.000 0.314 0.000 1.028 124 F HN 0.121 nan 8.300 nan 0.000 0.492 125 E N -0.456 119.893 120.200 0.249 0.000 2.051 125 E HA -0.240 4.112 4.350 0.003 0.000 0.192 125 E C 2.181 178.806 176.600 0.041 0.000 0.991 125 E CA 1.570 58.025 56.400 0.092 0.000 0.799 125 E CB -0.489 29.287 29.700 0.127 0.000 0.748 125 E HN 0.460 nan 8.360 nan 0.000 0.449 126 F N 0.913 120.876 119.950 0.021 0.000 2.095 126 F HA -0.166 4.362 4.527 0.002 0.000 0.298 126 F C 2.360 178.199 175.800 0.065 0.000 1.104 126 F CA 1.583 59.599 58.000 0.027 0.000 1.232 126 F CB -0.325 38.670 39.000 -0.008 0.000 0.987 126 F HN 0.047 nan 8.300 nan 0.000 0.475 127 G N -1.519 107.477 108.800 0.327 0.000 2.432 127 G HA2 -0.209 3.753 3.960 0.003 0.000 0.219 127 G HA3 -0.209 3.753 3.960 0.003 0.000 0.219 127 G C 1.587 176.475 174.900 -0.021 0.000 1.135 127 G CA 1.358 46.662 45.100 0.340 0.000 0.767 127 G HN 0.335 nan 8.290 nan 0.000 0.550 128 T N 1.344 115.745 114.554 -0.255 0.000 2.737 128 T HA 0.008 4.360 4.350 0.003 0.000 0.265 128 T C 2.428 176.878 174.700 -0.417 0.000 1.038 128 T CA 0.736 62.517 62.100 -0.532 0.000 1.144 128 T CB -0.190 68.399 68.868 -0.464 0.000 0.866 128 T HN 0.152 nan 8.240 nan 0.000 0.434 129 L N 0.921 121.989 121.223 -0.257 0.000 2.083 129 L HA -0.102 4.240 4.340 0.003 0.000 0.209 129 L C 2.875 179.579 176.870 -0.276 0.000 1.083 129 L CA 1.005 55.699 54.840 -0.244 0.000 0.752 129 L CB -0.629 41.285 42.059 -0.240 0.000 0.899 129 L HN 0.281 nan 8.230 nan 0.000 0.433 130 S N -0.202 115.350 115.700 -0.247 0.000 2.356 130 S HA -0.203 4.269 4.470 0.003 0.000 0.223 130 S C 2.174 176.482 174.600 -0.486 0.000 1.032 130 S CA 1.293 59.284 58.200 -0.349 0.000 1.005 130 S CB -0.109 62.822 63.200 -0.447 0.000 0.867 130 S HN 0.441 nan 8.310 nan 0.000 0.449 131 A N 1.575 124.057 122.820 -0.564 0.000 1.883 131 A HA -0.027 4.295 4.320 0.003 0.000 0.217 131 A C 2.212 179.269 177.584 -0.879 0.000 1.186 131 A CA 1.680 53.205 52.037 -0.854 0.000 0.624 131 A CB -0.942 17.393 19.000 -1.107 0.000 0.822 131 A HN 0.589 nan 8.150 nan 0.000 0.444 132 L N -1.048 119.877 121.223 -0.496 0.000 2.079 132 L HA -0.252 4.090 4.340 0.003 0.000 0.210 132 L C 2.854 179.611 176.870 -0.187 0.000 1.081 132 L CA 1.787 56.507 54.840 -0.201 0.000 0.752 132 L CB -0.495 41.485 42.059 -0.132 0.000 0.896 132 L HN 0.549 nan 8.230 nan 0.000 0.433 133 Q N 0.584 120.226 119.800 -0.264 0.000 2.119 133 Q HA -0.154 4.187 4.340 0.003 0.000 0.201 133 Q C 2.133 177.989 176.000 -0.240 0.000 0.972 133 Q CA 1.574 57.246 55.803 -0.218 0.000 0.847 133 Q CB -0.227 28.373 28.738 -0.231 0.000 0.903 133 Q HN 0.463 nan 8.270 nan 0.000 0.433 134 L N -0.715 120.279 121.223 -0.382 0.000 2.056 134 L HA -0.105 4.236 4.340 0.003 0.000 0.207 134 L C 1.982 178.730 176.870 -0.203 0.000 1.078 134 L CA 0.792 55.409 54.840 -0.373 0.000 0.749 134 L CB -0.461 41.258 42.059 -0.565 0.000 0.901 134 L HN 0.217 nan 8.230 nan 0.000 0.433 135 F N 0.460 120.319 119.950 -0.152 0.000 2.146 135 F HA -0.187 4.341 4.527 0.001 0.000 0.298 135 F C 2.599 178.336 175.800 -0.105 0.000 1.096 135 F CA 1.151 59.081 58.000 -0.117 0.000 1.275 135 F CB -0.826 38.106 39.000 -0.113 0.000 1.008 135 F HN 0.014 nan 8.300 nan 0.000 0.480 136 K N 0.439 120.890 120.400 0.084 0.000 2.063 136 K HA -0.245 4.077 4.320 0.003 0.000 0.208 136 K C 1.891 178.485 176.600 -0.011 0.000 1.048 136 K CA 1.854 58.150 56.287 0.014 0.000 0.928 136 K CB -0.225 32.260 32.500 -0.025 0.000 0.713 136 K HN 0.329 nan 8.250 nan 0.000 0.442 137 Q N -0.729 119.051 119.800 -0.032 0.000 2.297 137 Q HA -0.010 4.331 4.340 0.003 0.000 0.204 137 Q C 1.657 177.638 176.000 -0.030 0.000 0.962 137 Q CA 0.980 56.757 55.803 -0.044 0.000 0.879 137 Q CB 0.158 28.851 28.738 -0.074 0.000 0.947 137 Q HN 0.401 nan 8.270 nan 0.000 0.462 138 A N 0.520 123.335 122.820 -0.007 0.000 2.251 138 A HA -0.001 4.321 4.320 0.003 0.000 0.209 138 A C -0.029 177.552 177.584 -0.006 0.000 1.187 138 A CA -0.027 52.011 52.037 0.001 0.000 0.823 138 A CB 0.260 19.285 19.000 0.041 0.000 0.846 138 A HN 0.041 nan 8.150 nan 0.000 0.486 139 K N -0.469 119.923 120.400 -0.013 0.000 3.619 139 K HA -0.154 4.168 4.320 0.003 0.000 0.275 139 K C -0.606 175.973 176.600 -0.035 0.000 0.993 139 K CA 0.656 56.928 56.287 -0.026 0.000 0.787 139 K CB -2.341 30.144 32.500 -0.026 0.000 1.431 139 K HN 0.577 nan 8.250 nan 0.000 0.451 140 L N 0.276 121.472 121.223 -0.046 0.000 2.375 140 L HA 0.270 4.612 4.340 0.003 0.000 0.268 140 L C 1.684 178.496 176.870 -0.096 0.000 1.058 140 L CA -0.747 54.047 54.840 -0.076 0.000 0.803 140 L CB 0.694 42.686 42.059 -0.111 0.000 1.212 140 L HN 0.077 nan 8.230 nan 0.000 0.451 141 D N 0.270 120.604 120.400 -0.110 0.000 2.201 141 D HA 0.075 4.716 4.640 0.003 0.000 0.209 141 D C 0.016 176.207 176.300 -0.181 0.000 0.961 141 D CA 1.228 55.156 54.000 -0.120 0.000 0.861 141 D CB 0.806 41.548 40.800 -0.098 0.000 0.997 141 D HN 0.129 nan 8.370 nan 0.000 0.486 142 V N 1.252 121.029 119.914 -0.227 0.000 2.760 142 V HA 0.334 4.456 4.120 0.003 0.000 0.309 142 V C -0.336 175.537 176.094 -0.368 0.000 1.077 142 V CA -0.820 61.271 62.300 -0.347 0.000 0.910 142 V CB 2.982 34.572 31.823 -0.388 0.000 1.008 142 V HN -0.255 nan 8.190 nan 0.000 0.424 143 V N 5.526 125.185 119.914 -0.426 0.000 2.495 143 V HA 0.559 4.681 4.120 0.003 0.000 0.298 143 V C -0.449 175.448 176.094 -0.329 0.000 1.031 143 V CA -0.421 61.587 62.300 -0.488 0.000 0.871 143 V CB 1.949 33.434 31.823 -0.563 0.000 0.988 143 V HN 0.711 nan 8.190 nan 0.000 0.432 144 I N 5.965 126.397 120.570 -0.229 0.000 2.362 144 I HA 0.440 4.612 4.170 0.003 0.000 0.289 144 I C -0.679 175.483 176.117 0.075 0.000 0.994 144 I CA -0.302 60.995 61.300 -0.006 0.000 1.158 144 I CB 1.410 39.444 38.000 0.057 0.000 1.315 144 I HN 0.311 nan 8.210 nan 0.000 0.451 145 L N 6.525 127.840 121.223 0.153 0.000 2.294 145 L HA 0.419 4.760 4.340 0.003 0.000 0.283 145 L C 0.164 177.172 176.870 0.230 0.000 1.015 145 L CA -0.435 54.561 54.840 0.260 0.000 0.831 145 L CB 1.382 43.590 42.059 0.248 0.000 1.217 145 L HN 0.617 nan 8.230 nan 0.000 0.420 146 E N 2.933 123.258 120.200 0.208 0.000 2.259 146 E HA 0.234 4.586 4.350 0.003 0.000 0.281 146 E C -0.623 176.078 176.600 0.169 0.000 1.037 146 E CA -0.677 55.803 56.400 0.133 0.000 0.854 146 E CB 1.391 31.124 29.700 0.055 0.000 1.051 146 E HN 0.301 nan 8.360 nan 0.000 0.409 147 V N 4.833 124.835 119.914 0.147 0.000 2.673 147 V HA -0.024 4.097 4.120 0.003 0.000 0.303 147 V C 1.510 177.643 176.094 0.064 0.000 1.046 147 V CA 0.966 63.358 62.300 0.152 0.000 1.126 147 V CB 1.218 33.096 31.823 0.092 0.000 0.934 147 V HN 0.994 nan 8.190 nan 0.000 0.487 148 G N 4.716 113.530 108.800 0.023 0.000 2.505 148 G HA2 0.045 4.007 3.960 0.003 0.000 0.214 148 G HA3 0.045 4.007 3.960 0.003 0.000 0.214 148 G C 0.271 174.994 174.900 -0.295 0.000 1.237 148 G CA 0.403 45.239 45.100 -0.439 0.000 0.802 148 G HN 0.466 nan 8.290 nan 0.000 0.549 149 L N -1.789 119.309 121.223 -0.207 0.000 2.466 149 L HA 0.558 4.899 4.340 0.003 0.000 0.258 149 L C 1.003 177.844 176.870 -0.047 0.000 0.973 149 L CA -0.220 54.550 54.840 -0.117 0.000 0.826 149 L CB 2.086 44.065 42.059 -0.134 0.000 1.372 149 L HN 0.634 nan 8.230 nan 0.000 0.409 150 G N 1.711 110.499 108.800 -0.020 0.000 2.596 150 G HA2 -0.100 3.862 3.960 0.003 0.000 0.304 150 G HA3 -0.100 3.862 3.960 0.003 0.000 0.304 150 G C 0.531 175.424 174.900 -0.012 0.000 1.189 150 G CA 0.557 45.653 45.100 -0.007 0.000 0.986 150 G HN 1.336 nan 8.290 nan 0.000 0.548 151 G N -1.959 106.837 108.800 -0.006 0.000 4.339 151 G HA2 0.211 4.172 3.960 0.003 0.000 0.163 151 G HA3 0.211 4.172 3.960 0.003 0.000 0.163 151 G C 1.143 176.045 174.900 0.004 0.000 1.118 151 G CA 1.023 46.116 45.100 -0.012 0.000 1.022 151 G HN 0.880 nan 8.290 nan 0.000 0.337 152 R N 0.260 120.752 120.500 -0.013 0.000 2.103 152 R HA 0.099 4.440 4.340 0.003 0.000 0.242 152 R C 1.590 177.907 176.300 0.030 0.000 1.142 152 R CA 1.580 57.681 56.100 0.002 0.000 0.960 152 R CB -0.309 29.989 30.300 -0.004 0.000 0.858 152 R HN 0.384 nan 8.270 nan 0.000 0.439 153 L N 0.058 121.303 121.223 0.037 0.000 2.769 153 L HA 0.213 4.555 4.340 0.003 0.000 0.240 153 L C -0.148 176.773 176.870 0.084 0.000 1.163 153 L CA -0.545 54.327 54.840 0.053 0.000 0.962 153 L CB 0.380 42.464 42.059 0.042 0.000 1.258 153 L HN 0.108 nan 8.230 nan 0.000 0.513 154 D N 0.002 120.462 120.400 0.099 0.000 2.341 154 D HA 0.264 4.905 4.640 0.003 0.000 0.245 154 D C 1.241 177.674 176.300 0.223 0.000 1.106 154 D CA 0.384 54.486 54.000 0.170 0.000 0.905 154 D CB 1.773 42.669 40.800 0.160 0.000 1.202 154 D HN 0.102 nan 8.370 nan 0.000 0.426 155 A N 2.035 125.060 122.820 0.342 0.000 1.978 155 A HA -0.174 4.148 4.320 0.003 0.000 0.220 155 A C 2.040 179.737 177.584 0.187 0.000 1.170 155 A CA 2.148 54.328 52.037 0.238 0.000 0.636 155 A CB -1.137 17.984 19.000 0.202 0.000 0.810 155 A HN 0.750 nan 8.150 nan 0.000 0.448 156 T N -2.437 112.286 114.554 0.282 0.000 3.007 156 T HA -0.102 4.250 4.350 0.003 0.000 0.270 156 T C 1.369 176.162 174.700 0.155 0.000 1.107 156 T CA 1.404 63.640 62.100 0.227 0.000 1.118 156 T CB -0.485 68.577 68.868 0.323 0.000 0.889 156 T HN 0.376 nan 8.240 nan 0.000 0.506 157 N N 1.375 120.158 118.700 0.139 0.000 2.521 157 N HA 0.117 4.858 4.740 0.003 0.000 0.188 157 N C 1.549 177.105 175.510 0.077 0.000 1.146 157 N CA 0.177 53.287 53.050 0.100 0.000 0.893 157 N CB -0.606 37.932 38.487 0.084 0.000 0.975 157 N HN 0.813 nan 8.380 nan 0.000 0.451 158 I N -3.110 117.502 120.570 0.070 0.000 2.676 158 I HA 0.056 4.228 4.170 0.003 0.000 0.259 158 I C -0.125 176.017 176.117 0.041 0.000 1.194 158 I CA 0.316 61.644 61.300 0.046 0.000 1.473 158 I CB -0.144 37.873 38.000 0.029 0.000 1.096 158 I HN -0.244 nan 8.210 nan 0.000 0.443 159 V N 3.295 123.240 119.914 0.051 0.000 2.465 159 V HA 0.204 4.326 4.120 0.003 0.000 0.279 159 V C -0.470 175.658 176.094 0.057 0.000 1.045 159 V CA -0.398 61.928 62.300 0.045 0.000 0.938 159 V CB 1.102 32.953 31.823 0.047 0.000 0.986 159 V HN 0.160 nan 8.190 nan 0.000 0.467 160 D N 3.300 123.728 120.400 0.047 0.000 2.336 160 D HA 0.237 4.878 4.640 0.003 0.000 0.249 160 D C 0.435 176.774 176.300 0.065 0.000 1.213 160 D CA 0.199 54.234 54.000 0.058 0.000 0.870 160 D CB 1.252 42.079 40.800 0.045 0.000 1.076 160 D HN 0.685 nan 8.370 nan 0.000 0.483 161 S N 1.451 117.208 115.700 0.095 0.000 2.632 161 S HA 0.201 4.672 4.470 0.003 0.000 0.271 161 S C 0.800 175.478 174.600 0.129 0.000 1.260 161 S CA -0.728 57.543 58.200 0.119 0.000 1.010 161 S CB 1.944 65.245 63.200 0.167 0.000 0.965 161 S HN 0.267 nan 8.310 nan 0.000 0.534 162 D N 0.235 120.729 120.400 0.157 0.000 2.162 162 D HA 0.076 4.718 4.640 0.003 0.000 0.203 162 D C 0.128 176.553 176.300 0.209 0.000 0.967 162 D CA 1.142 55.246 54.000 0.174 0.000 0.840 162 D CB 0.191 41.096 40.800 0.174 0.000 0.972 162 D HN 0.334 nan 8.370 nan 0.000 0.482 163 V N 0.388 120.473 119.914 0.285 0.000 2.760 163 V HA 0.624 4.746 4.120 0.003 0.000 0.309 163 V C -0.609 175.595 176.094 0.183 0.000 1.077 163 V CA -0.970 61.429 62.300 0.165 0.000 0.910 163 V CB 2.043 33.854 31.823 -0.019 0.000 1.008 163 V HN 0.095 nan 8.190 nan 0.000 0.424 164 A N 2.936 125.858 122.820 0.170 0.000 2.374 164 A HA 1.046 5.367 4.320 0.003 0.000 0.317 164 A C -0.389 177.351 177.584 0.260 0.000 1.094 164 A CA -0.206 51.980 52.037 0.249 0.000 0.765 164 A CB 1.891 21.123 19.000 0.386 0.000 1.268 164 A HN 1.636 nan 8.150 nan 0.000 0.438 165 A N 1.113 124.090 122.820 0.261 0.000 2.498 165 A HA 0.796 5.118 4.320 0.003 0.000 0.298 165 A C -1.075 176.668 177.584 0.264 0.000 1.075 165 A CA -0.418 51.774 52.037 0.258 0.000 0.714 165 A CB 0.977 20.064 19.000 0.145 0.000 1.299 165 A HN 0.751 nan 8.150 nan 0.000 0.407 166 I N 1.955 122.696 120.570 0.284 0.000 2.382 166 I HA 0.263 4.434 4.170 0.003 0.000 0.286 166 I C 1.433 177.658 176.117 0.180 0.000 1.002 166 I CA -0.364 61.053 61.300 0.194 0.000 1.135 166 I CB 2.287 40.399 38.000 0.186 0.000 1.288 166 I HN 0.923 nan 8.210 nan 0.000 0.448 167 T N 0.834 115.462 114.554 0.123 0.000 2.937 167 T HA 0.076 4.427 4.350 0.003 0.000 0.260 167 T C 0.659 175.420 174.700 0.101 0.000 1.051 167 T CA 0.623 62.794 62.100 0.119 0.000 1.141 167 T CB 0.061 68.973 68.868 0.073 0.000 0.879 167 T HN 0.643 nan 8.240 nan 0.000 0.459 168 S N -0.116 115.607 115.700 0.040 0.000 2.578 168 S HA 0.614 5.086 4.470 0.003 0.000 0.272 168 S C -1.915 172.630 174.600 -0.093 0.000 1.145 168 S CA -1.224 56.957 58.200 -0.031 0.000 0.835 168 S CB 1.329 64.466 63.200 -0.105 0.000 1.104 168 S HN 0.166 nan 8.310 nan 0.000 0.458 169 I N 1.641 122.129 120.570 -0.137 0.000 2.418 169 I HA 0.843 5.014 4.170 0.003 0.000 0.287 169 I C 0.127 176.114 176.117 -0.218 0.000 1.008 169 I CA -0.369 60.851 61.300 -0.133 0.000 1.104 169 I CB 0.883 38.844 38.000 -0.065 0.000 1.264 169 I HN 1.180 nan 8.210 nan 0.000 0.438 170 A N 6.102 128.796 122.820 -0.209 0.000 2.612 170 A HA 0.784 5.106 4.320 0.003 0.000 0.293 170 A C -1.722 175.800 177.584 -0.103 0.000 1.075 170 A CA -0.549 51.376 52.037 -0.187 0.000 0.680 170 A CB 1.395 20.199 19.000 -0.327 0.000 1.279 170 A HN 0.419 nan 8.150 nan 0.000 0.411 171 L N 1.328 122.511 121.223 -0.066 0.000 2.265 171 L HA 0.383 4.724 4.340 0.003 0.000 0.288 171 L C 0.743 177.644 176.870 0.050 0.000 1.058 171 L CA 0.374 55.206 54.840 -0.014 0.000 0.809 171 L CB 1.084 43.108 42.059 -0.058 0.000 1.179 171 L HN 0.862 nan 8.230 nan 0.000 0.429 172 D N 0.436 120.859 120.400 0.038 0.000 2.349 172 D HA 0.033 4.675 4.640 0.003 0.000 0.214 172 D C 0.309 176.360 176.300 -0.414 0.000 1.063 172 D CA 0.591 54.487 54.000 -0.172 0.000 0.847 172 D CB 0.353 40.995 40.800 -0.263 0.000 0.933 172 D HN 0.417 nan 8.370 nan 0.000 0.513 173 H N -1.296 117.892 119.070 0.197 0.000 2.906 173 H HA 0.342 4.899 4.556 0.003 0.000 0.337 173 H C 0.232 175.644 175.328 0.140 0.000 1.257 173 H CA -0.451 55.629 56.048 0.053 0.000 1.192 173 H CB 0.924 30.568 29.762 -0.197 0.000 1.912 173 H HN -0.033 nan 8.280 nan 0.000 0.573 174 T N -1.028 113.638 114.554 0.187 0.000 2.816 174 T HA 0.103 4.455 4.350 0.003 0.000 0.282 174 T C 0.042 174.891 174.700 0.248 0.000 0.993 174 T CA -0.968 61.236 62.100 0.175 0.000 0.994 174 T CB 0.324 69.258 68.868 0.111 0.000 1.025 174 T HN 0.272 nan 8.240 nan 0.000 0.529 175 D N 0.518 121.069 120.400 0.251 0.000 2.571 175 D HA 0.148 4.790 4.640 0.003 0.000 0.231 175 D C -0.804 175.724 176.300 0.379 0.000 1.133 175 D CA 0.912 55.091 54.000 0.299 0.000 0.862 175 D CB 0.101 41.014 40.800 0.190 0.000 1.179 175 D HN 0.634 nan 8.370 nan 0.000 0.474 176 W N 2.075 123.474 121.300 0.165 0.000 3.419 176 W HA 0.261 4.923 4.660 0.003 0.000 0.298 176 W C -1.001 175.590 176.519 0.119 0.000 1.260 176 W CA -1.021 56.373 57.345 0.081 0.000 1.199 176 W CB 0.693 30.133 29.460 -0.035 0.000 1.349 176 W HN 0.298 nan 8.180 nan 0.000 0.557 177 L N 3.208 124.314 121.223 -0.195 0.000 2.525 177 L HA 0.544 4.886 4.340 0.003 0.000 0.278 177 L C 1.072 177.966 176.870 0.040 0.000 1.218 177 L CA 1.111 55.867 54.840 -0.140 0.000 0.878 177 L CB 0.226 42.102 42.059 -0.305 0.000 1.127 177 L HN 1.197 nan 8.230 nan 0.000 0.492 178 G N 2.022 110.880 108.800 0.097 0.000 2.162 178 G HA2 -0.363 3.599 3.960 0.003 0.000 0.260 178 G HA3 -0.363 3.599 3.960 0.003 0.000 0.260 178 G C -0.224 174.836 174.900 0.267 0.000 0.976 178 G CA 0.521 45.706 45.100 0.142 0.000 0.655 178 G HN 1.009 nan 8.290 nan 0.000 0.533 179 Y N 2.373 122.783 120.300 0.183 0.000 2.417 179 Y HA 0.539 5.090 4.550 0.002 0.000 0.336 179 Y C -0.034 175.938 175.900 0.120 0.000 0.961 179 Y CA -0.935 57.277 58.100 0.187 0.000 1.215 179 Y CB 0.894 39.523 38.460 0.281 0.000 1.120 179 Y HN 0.441 nan 8.280 nan 0.000 0.499 180 D N 2.761 123.009 120.400 -0.253 0.000 2.768 180 D HA 0.260 4.901 4.640 0.003 0.000 0.327 180 D C 0.329 176.491 176.300 -0.229 0.000 1.302 180 D CA -0.787 53.058 54.000 -0.258 0.000 0.897 180 D CB 0.714 41.464 40.800 -0.084 0.000 1.420 180 D HN 0.349 nan 8.370 nan 0.000 0.494 181 R N -0.467 119.942 120.500 -0.152 0.000 2.120 181 R HA -0.058 4.283 4.340 0.003 0.000 0.234 181 R C 1.468 177.730 176.300 -0.063 0.000 1.123 181 R CA 1.262 57.299 56.100 -0.105 0.000 0.975 181 R CB -0.148 30.111 30.300 -0.067 0.000 0.866 181 R HN 0.478 nan 8.270 nan 0.000 0.446 182 E N 0.488 120.662 120.200 -0.043 0.000 2.072 182 E HA -0.144 4.208 4.350 0.003 0.000 0.191 182 E C 2.159 178.755 176.600 -0.005 0.000 0.985 182 E CA 1.759 58.150 56.400 -0.016 0.000 0.801 182 E CB -0.204 29.494 29.700 -0.004 0.000 0.750 182 E HN 0.358 nan 8.360 nan 0.000 0.452 183 S N 0.941 116.642 115.700 0.000 0.000 2.368 183 S HA -0.093 4.379 4.470 0.003 0.000 0.224 183 S C 2.257 176.877 174.600 0.033 0.000 1.029 183 S CA 0.731 58.953 58.200 0.038 0.000 0.988 183 S CB -0.604 62.654 63.200 0.095 0.000 0.838 183 S HN 0.138 nan 8.310 nan 0.000 0.462 184 I N 2.474 123.045 120.570 0.001 0.000 2.179 184 I HA -0.079 4.093 4.170 0.003 0.000 0.242 184 I C 2.955 179.065 176.117 -0.012 0.000 1.088 184 I CA 1.273 62.576 61.300 0.006 0.000 1.357 184 I CB -1.045 36.929 38.000 -0.043 0.000 1.051 184 I HN 0.491 nan 8.210 nan 0.000 0.409 185 G N 0.462 109.248 108.800 -0.023 0.000 2.440 185 G HA2 -0.295 3.666 3.960 0.003 0.000 0.218 185 G HA3 -0.295 3.666 3.960 0.003 0.000 0.218 185 G C 1.770 176.649 174.900 -0.035 0.000 1.154 185 G CA 0.786 45.872 45.100 -0.024 0.000 0.767 185 G HN 0.287 nan 8.290 nan 0.000 0.552 186 R N 0.228 120.718 120.500 -0.017 0.000 2.083 186 R HA -0.097 4.244 4.340 0.003 0.000 0.237 186 R C 2.402 178.676 176.300 -0.043 0.000 1.137 186 R CA 1.623 57.711 56.100 -0.020 0.000 0.951 186 R CB -0.158 30.145 30.300 0.005 0.000 0.851 186 R HN 0.240 nan 8.270 nan 0.000 0.434 187 E N 0.797 120.981 120.200 -0.027 0.000 2.072 187 E HA -0.153 4.199 4.350 0.003 0.000 0.191 187 E C 1.889 178.445 176.600 -0.074 0.000 0.985 187 E CA 1.142 57.524 56.400 -0.030 0.000 0.801 187 E CB -0.075 29.627 29.700 0.002 0.000 0.750 187 E HN 0.415 nan 8.360 nan 0.000 0.452 188 K N 0.696 121.041 120.400 -0.091 0.000 2.097 188 K HA -0.006 4.315 4.320 0.003 0.000 0.206 188 K C 2.051 178.457 176.600 -0.323 0.000 1.049 188 K CA 1.009 57.212 56.287 -0.142 0.000 0.933 188 K CB -0.097 32.343 32.500 -0.101 0.000 0.717 188 K HN 0.024 nan 8.250 nan 0.000 0.442 189 A N 1.320 123.895 122.820 -0.408 0.000 2.172 189 A HA -0.041 4.280 4.320 0.003 0.000 0.216 189 A C 2.260 179.474 177.584 -0.618 0.000 1.154 189 A CA 1.389 52.923 52.037 -0.839 0.000 0.701 189 A CB -0.874 17.884 19.000 -0.404 0.000 0.789 189 A HN 0.411 nan 8.150 nan 0.000 0.465 190 G N 0.140 108.769 108.800 -0.285 0.000 2.499 190 G HA2 -0.182 3.780 3.960 0.003 0.000 0.221 190 G HA3 -0.182 3.780 3.960 0.003 0.000 0.221 190 G C 1.445 176.286 174.900 -0.098 0.000 1.109 190 G CA 1.534 46.554 45.100 -0.133 0.000 0.749 190 G HN 1.045 nan 8.290 nan 0.000 0.568 191 V N -2.642 117.172 119.914 -0.168 0.000 3.141 191 V HA 0.257 4.379 4.120 0.003 0.000 0.265 191 V C 1.138 177.303 176.094 0.118 0.000 1.126 191 V CA -0.329 61.956 62.300 -0.024 0.000 1.141 191 V CB -0.993 30.832 31.823 0.004 0.000 0.743 191 V HN 0.007 nan 8.190 nan 0.000 0.492 192 F N 1.766 121.745 119.950 0.047 0.000 2.485 192 F HA 0.661 5.189 4.527 0.002 0.000 0.327 192 F C 1.031 176.852 175.800 0.035 0.000 1.203 192 F CA -0.809 57.214 58.000 0.038 0.000 1.295 192 F CB 0.041 39.053 39.000 0.020 0.000 1.191 192 F HN 0.056 nan 8.300 nan 0.000 0.588 193 R N -0.160 120.479 120.500 0.231 0.000 2.673 193 R HA 0.387 4.729 4.340 0.003 0.000 0.281 193 R C -0.292 176.056 176.300 0.079 0.000 0.991 193 R CA -0.972 55.205 56.100 0.129 0.000 0.896 193 R CB 1.606 31.971 30.300 0.108 0.000 1.201 193 R HN 0.772 nan 8.270 nan 0.000 0.457 194 G N -0.140 108.697 108.800 0.061 0.000 2.265 194 G HA2 0.271 4.232 3.960 0.003 0.000 0.240 194 G HA3 0.271 4.232 3.960 0.003 0.000 0.240 194 G C 0.970 175.884 174.900 0.023 0.000 1.270 194 G CA 0.858 45.978 45.100 0.034 0.000 0.901 194 G HN 0.820 nan 8.290 nan 0.000 0.507 195 G N 1.168 109.971 108.800 0.004 0.000 2.162 195 G HA2 -0.244 3.717 3.960 0.003 0.000 0.260 195 G HA3 -0.244 3.717 3.960 0.003 0.000 0.260 195 G C 0.458 175.366 174.900 0.015 0.000 0.976 195 G CA 0.840 45.945 45.100 0.007 0.000 0.655 195 G HN 0.772 nan 8.290 nan 0.000 0.533 196 K N 0.053 120.457 120.400 0.006 0.000 2.328 196 K HA 0.568 4.889 4.320 0.003 0.000 0.246 196 K C -2.806 173.781 176.600 -0.023 0.000 0.955 196 K CA -2.338 53.964 56.287 0.026 0.000 0.817 196 K CB 1.836 34.370 32.500 0.057 0.000 1.208 196 K HN -0.076 nan 8.250 nan 0.000 0.432 197 P HA 0.089 nan 4.420 nan 0.000 0.268 197 P C -1.168 176.062 177.300 -0.117 0.000 1.204 197 P CA -0.059 63.049 63.100 0.015 0.000 0.768 197 P CB 0.539 32.328 31.700 0.149 0.000 0.842 198 A N 3.650 126.274 122.820 -0.327 0.000 2.483 198 A HA 0.447 4.769 4.320 0.003 0.000 0.308 198 A C -0.608 176.770 177.584 -0.342 0.000 1.291 198 A CA -0.558 51.094 52.037 -0.642 0.000 0.774 198 A CB 0.380 18.446 19.000 -1.556 0.000 1.134 198 A HN 0.322 nan 8.150 nan 0.000 0.471 199 V N 2.893 122.794 119.914 -0.021 0.000 2.432 199 V HA 0.361 4.483 4.120 0.003 0.000 0.275 199 V C -0.144 176.134 176.094 0.308 0.000 1.043 199 V CA -0.280 62.143 62.300 0.205 0.000 0.925 199 V CB 1.493 33.435 31.823 0.198 0.000 0.985 199 V HN 0.556 nan 8.190 nan 0.000 0.466 200 V N 4.347 124.501 119.914 0.400 0.000 2.376 200 V HA 0.452 4.574 4.120 0.003 0.000 0.287 200 V C 1.032 177.378 176.094 0.420 0.000 1.015 200 V CA 0.040 62.549 62.300 0.348 0.000 0.834 200 V CB 1.336 33.295 31.823 0.227 0.000 1.001 200 V HN 0.955 nan 8.190 nan 0.000 0.428 201 G N 3.155 112.211 108.800 0.428 0.000 3.042 201 G HA2 0.045 4.007 3.960 0.003 0.000 0.212 201 G HA3 0.045 4.007 3.960 0.003 0.000 0.212 201 G C 0.438 175.483 174.900 0.243 0.000 1.166 201 G CA -0.036 45.340 45.100 0.462 0.000 0.767 201 G HN 0.640 nan 8.290 nan 0.000 0.546 202 E N 1.782 122.079 120.200 0.162 0.000 2.223 202 E HA 0.246 4.598 4.350 0.003 0.000 0.282 202 E C -1.155 175.474 176.600 0.049 0.000 1.046 202 E CA -2.390 54.071 56.400 0.102 0.000 0.857 202 E CB 1.651 31.395 29.700 0.073 0.000 1.055 202 E HN 0.042 nan 8.360 nan 0.000 0.409 203 P HA -0.016 nan 4.420 nan 0.000 0.224 203 P C -0.231 177.061 177.300 -0.014 0.000 1.157 203 P CA 0.591 63.682 63.100 -0.015 0.000 0.799 203 P CB 0.325 32.020 31.700 -0.007 0.000 0.809 204 D N 0.188 120.595 120.400 0.012 0.000 2.557 204 D HA 0.162 4.804 4.640 0.003 0.000 0.236 204 D C -0.338 175.967 176.300 0.008 0.000 1.154 204 D CA -0.518 53.485 54.000 0.006 0.000 0.985 204 D CB -0.700 40.109 40.800 0.015 0.000 1.010 204 D HN -0.061 nan 8.370 nan 0.000 0.516 205 M N 3.424 123.027 119.600 0.005 0.000 2.188 205 M HA 0.296 4.777 4.480 0.003 0.000 0.354 205 M C -2.158 174.150 176.300 0.012 0.000 1.342 205 M CA -1.307 54.004 55.300 0.017 0.000 1.117 205 M CB 0.934 33.547 32.600 0.023 0.000 1.670 205 M HN 0.101 nan 8.290 nan 0.000 0.466 206 P HA 0.003 nan 4.420 nan 0.000 0.269 206 P C -0.499 176.812 177.300 0.018 0.000 1.209 206 P CA 0.041 63.146 63.100 0.008 0.000 0.776 206 P CB 0.629 32.329 31.700 -0.000 0.000 0.876 207 Q N 2.762 122.569 119.800 0.012 0.000 2.170 207 Q HA -0.175 4.167 4.340 0.003 0.000 0.203 207 Q C 1.906 177.921 176.000 0.025 0.000 0.976 207 Q CA 2.386 58.198 55.803 0.016 0.000 0.858 207 Q CB -1.021 27.723 28.738 0.009 0.000 0.907 207 Q HN 0.554 nan 8.270 nan 0.000 0.433 208 S N -0.607 115.107 115.700 0.023 0.000 2.400 208 S HA -0.170 4.301 4.470 0.003 0.000 0.232 208 S C 1.929 176.555 174.600 0.044 0.000 1.025 208 S CA 1.294 59.510 58.200 0.026 0.000 0.993 208 S CB -0.626 62.584 63.200 0.016 0.000 0.808 208 S HN 0.481 nan 8.310 nan 0.000 0.478 209 I N 2.199 122.805 120.570 0.059 0.000 2.202 209 I HA -0.138 4.034 4.170 0.003 0.000 0.242 209 I C 3.069 179.282 176.117 0.159 0.000 1.091 209 I CA 1.154 62.526 61.300 0.121 0.000 1.368 209 I CB -0.677 37.411 38.000 0.147 0.000 1.058 209 I HN 0.417 nan 8.210 nan 0.000 0.410 210 A N 0.507 123.383 122.820 0.093 0.000 1.933 210 A HA -0.230 4.092 4.320 0.003 0.000 0.218 210 A C 1.920 179.535 177.584 0.052 0.000 1.175 210 A CA 2.011 54.083 52.037 0.058 0.000 0.628 210 A CB -0.558 18.456 19.000 0.023 0.000 0.814 210 A HN 0.346 nan 8.150 nan 0.000 0.444 211 D N -0.250 120.179 120.400 0.049 0.000 2.117 211 D HA -0.100 4.541 4.640 0.003 0.000 0.197 211 D C 2.068 178.401 176.300 0.054 0.000 0.987 211 D CA 1.466 55.489 54.000 0.039 0.000 0.829 211 D CB -0.477 40.341 40.800 0.030 0.000 0.961 211 D HN 0.227 nan 8.370 nan 0.000 0.460 212 V N 1.388 121.347 119.914 0.076 0.000 2.358 212 V HA -0.196 3.926 4.120 0.003 0.000 0.246 212 V C 2.530 178.710 176.094 0.144 0.000 1.047 212 V CA 1.665 64.019 62.300 0.091 0.000 1.035 212 V CB -0.797 31.064 31.823 0.063 0.000 0.658 212 V HN 0.173 nan 8.190 nan 0.000 0.452 213 A N 0.158 123.103 122.820 0.207 0.000 1.883 213 A HA -0.181 4.140 4.320 0.003 0.000 0.217 213 A C 2.437 180.051 177.584 0.050 0.000 1.186 213 A CA 2.333 54.472 52.037 0.170 0.000 0.624 213 A CB -0.853 18.178 19.000 0.052 0.000 0.822 213 A HN 0.573 nan 8.150 nan 0.000 0.444 214 A N -0.251 122.588 122.820 0.032 0.000 1.877 214 A HA -0.193 4.129 4.320 0.003 0.000 0.216 214 A C 1.917 179.513 177.584 0.020 0.000 1.186 214 A CA 1.706 53.748 52.037 0.009 0.000 0.620 214 A CB -0.646 18.358 19.000 0.006 0.000 0.822 214 A HN 0.637 nan 8.150 nan 0.000 0.443 215 E N -0.270 119.950 120.200 0.033 0.000 2.118 215 E HA -0.164 4.187 4.350 0.003 0.000 0.195 215 E C 1.848 178.470 176.600 0.036 0.000 0.992 215 E CA 1.257 57.676 56.400 0.032 0.000 0.804 215 E CB -0.281 29.440 29.700 0.036 0.000 0.741 215 E HN 0.627 nan 8.360 nan 0.000 0.458 216 L N -0.737 120.518 121.223 0.053 0.000 2.313 216 L HA 0.062 4.404 4.340 0.003 0.000 0.214 216 L C 1.493 178.385 176.870 0.036 0.000 1.119 216 L CA 0.513 55.388 54.840 0.058 0.000 0.809 216 L CB -0.144 41.976 42.059 0.102 0.000 0.933 216 L HN 0.334 nan 8.230 nan 0.000 0.449 217 G N 0.358 109.168 108.800 0.017 0.000 2.147 217 G HA2 -0.256 3.706 3.960 0.003 0.000 0.244 217 G HA3 -0.256 3.706 3.960 0.003 0.000 0.244 217 G C 0.344 175.226 174.900 -0.032 0.000 1.005 217 G CA 0.111 45.207 45.100 -0.007 0.000 0.713 217 G HN 0.513 nan 8.290 nan 0.000 0.515 218 A N -0.902 121.892 122.820 -0.043 0.000 2.332 218 A HA 0.708 5.030 4.320 0.003 0.000 0.258 218 A C 0.468 177.916 177.584 -0.226 0.000 1.087 218 A CA 0.140 52.106 52.037 -0.118 0.000 0.802 218 A CB 0.426 19.340 19.000 -0.142 0.000 1.042 218 A HN 0.426 nan 8.150 nan 0.000 0.489 219 Q N 0.320 119.927 119.800 -0.322 0.000 2.421 219 Q HA 0.442 4.784 4.340 0.003 0.000 0.242 219 Q C -0.864 174.617 176.000 -0.866 0.000 1.024 219 Q CA -0.076 55.403 55.803 -0.540 0.000 0.891 219 Q CB 0.999 29.441 28.738 -0.493 0.000 1.222 219 Q HN 0.560 nan 8.270 nan 0.000 0.483 220 L N 3.669 124.478 121.223 -0.689 0.000 2.360 220 L HA 0.277 4.619 4.340 0.003 0.000 0.276 220 L C -1.447 175.061 176.870 -0.603 0.000 1.121 220 L CA 0.147 54.646 54.840 -0.568 0.000 0.845 220 L CB 0.136 42.009 42.059 -0.309 0.000 1.143 220 L HN 0.484 nan 8.230 nan 0.000 0.452 221 Y N 5.065 125.271 120.300 -0.156 0.000 2.488 221 Y HA 0.495 5.047 4.550 0.003 0.000 0.330 221 Y C -0.077 175.951 175.900 0.213 0.000 1.013 221 Y CA -0.738 57.343 58.100 -0.031 0.000 1.304 221 Y CB 0.747 38.992 38.460 -0.359 0.000 1.098 221 Y HN 0.477 nan 8.280 nan 0.000 0.498 222 R N 1.606 122.206 120.500 0.167 0.000 2.349 222 R HA 0.452 4.794 4.340 0.003 0.000 0.299 222 R C 0.176 176.169 176.300 -0.510 0.000 1.027 222 R CA -1.090 54.988 56.100 -0.036 0.000 0.958 222 R CB 1.539 31.795 30.300 -0.073 0.000 1.047 222 R HN 0.576 nan 8.270 nan 0.000 0.468 223 R N 2.098 122.097 120.500 -0.835 0.000 2.583 223 R HA -0.160 4.182 4.340 0.003 0.000 0.274 223 R C -0.449 175.487 176.300 -0.606 0.000 0.998 223 R CA 0.761 56.071 56.100 -1.316 0.000 1.081 223 R CB 0.231 30.018 30.300 -0.854 0.000 0.940 223 R HN 0.711 nan 8.270 nan 0.000 0.413 224 D N 1.276 121.357 120.400 -0.533 0.000 3.079 224 D HA -0.171 4.470 4.640 0.003 0.000 0.214 224 D C 0.353 176.526 176.300 -0.212 0.000 1.145 224 D CA 1.244 55.066 54.000 -0.296 0.000 0.958 224 D CB -0.977 39.690 40.800 -0.221 0.000 1.117 224 D HN 0.351 nan 8.370 nan 0.000 0.416 225 V N -0.669 119.111 119.914 -0.224 0.000 3.449 225 V HA 0.296 4.417 4.120 0.003 0.000 0.208 225 V C 2.226 178.290 176.094 -0.051 0.000 1.269 225 V CA 0.977 63.212 62.300 -0.110 0.000 1.301 225 V CB -0.380 31.400 31.823 -0.073 0.000 1.306 225 V HN 0.221 nan 8.190 nan 0.000 0.531 226 A N 0.177 122.996 122.820 -0.002 0.000 1.935 226 A HA 0.138 4.460 4.320 0.003 0.000 0.214 226 A C 0.896 178.614 177.584 0.223 0.000 1.178 226 A CA 0.945 53.103 52.037 0.202 0.000 0.640 226 A CB -0.066 19.222 19.000 0.479 0.000 0.825 226 A HN 0.737 nan 8.150 nan 0.000 0.447 227 W N -0.941 120.364 121.300 0.009 0.000 3.075 227 W HA 0.672 5.334 4.660 0.004 0.000 0.334 227 W C -1.048 175.373 176.519 -0.163 0.000 1.243 227 W CA -0.608 56.617 57.345 -0.201 0.000 1.170 227 W CB 0.507 29.834 29.460 -0.221 0.000 1.452 227 W HN 0.199 nan 8.180 nan 0.000 0.572 228 K N 0.460 120.833 120.400 -0.045 0.000 2.617 228 K HA 0.779 5.101 4.320 0.003 0.000 0.293 228 K C -1.884 174.805 176.600 0.149 0.000 1.034 228 K CA -0.725 55.549 56.287 -0.021 0.000 0.884 228 K CB 2.517 34.917 32.500 -0.166 0.000 1.541 228 K HN 0.616 nan 8.250 nan 0.000 0.409 229 F N -1.397 118.631 119.950 0.129 0.000 2.662 229 F HA 0.774 5.304 4.527 0.004 0.000 0.312 229 F C -1.432 174.518 175.800 0.250 0.000 1.113 229 F CA -0.600 57.576 58.000 0.294 0.000 0.951 229 F CB 1.976 41.354 39.000 0.631 0.000 1.344 229 F HN 0.813 nan 8.300 nan 0.000 0.462 230 S N 0.624 116.583 115.700 0.431 0.000 2.550 230 S HA 0.638 5.109 4.470 0.003 0.000 0.270 230 S C -1.401 173.435 174.600 0.393 0.000 1.145 230 S CA -0.788 57.561 58.200 0.248 0.000 0.852 230 S CB 2.027 65.332 63.200 0.174 0.000 1.119 230 S HN 1.178 nan 8.310 nan 0.000 0.465 247 G N -0.121 108.707 108.800 0.046 0.000 2.849 247 G HA2 0.672 4.633 3.960 0.003 0.000 0.174 247 G HA3 0.672 4.633 3.960 0.003 0.000 0.174 247 G C -0.863 174.099 174.900 0.104 0.000 1.370 247 G CA -0.339 44.815 45.100 0.089 0.000 1.040 247 G HN 0.327 nan 8.290 nan 0.000 0.582 248 W N -1.467 119.689 121.300 -0.241 0.000 3.038 248 W HA 0.705 5.366 4.660 0.001 0.000 0.347 248 W C -1.787 174.503 176.519 -0.381 0.000 1.219 248 W CA -1.088 56.064 57.345 -0.321 0.000 1.142 248 W CB 0.213 29.656 29.460 -0.029 0.000 1.484 248 W HN 0.578 nan 8.180 nan 0.000 0.586 249 H N -0.562 118.654 119.070 0.244 0.000 2.717 249 H HA 0.484 5.042 4.556 0.003 0.000 0.366 249 H C -1.878 173.576 175.328 0.210 0.000 1.132 249 H CA -0.380 55.696 56.048 0.046 0.000 1.180 249 H CB 2.971 32.781 29.762 0.079 0.000 1.678 249 H HN 0.489 nan 8.280 nan 0.000 0.537 250 W N 3.013 124.308 121.300 -0.009 0.000 2.683 250 W HA 0.401 5.064 4.660 0.005 0.000 0.329 250 W C -1.323 175.232 176.519 0.060 0.000 1.037 250 W CA -0.540 56.859 57.345 0.091 0.000 1.232 250 W CB 1.640 31.038 29.460 -0.103 0.000 1.390 250 W HN 0.559 nan 8.180 nan 0.000 0.465 251 Q N 5.274 124.796 119.800 -0.463 0.000 2.375 251 Q HA 0.625 4.967 4.340 0.003 0.000 0.271 251 Q C -1.710 173.848 176.000 -0.736 0.000 1.074 251 Q CA -0.664 54.883 55.803 -0.427 0.000 0.808 251 Q CB 2.175 30.794 28.738 -0.198 0.000 1.327 251 Q HN 0.591 nan 8.270 nan 0.000 0.441 252 C N 4.115 123.103 119.300 -0.520 0.000 2.571 252 C HA 0.794 5.256 4.460 0.003 0.000 0.343 252 C C 0.831 175.714 174.990 -0.179 0.000 1.082 252 C CA 0.827 59.612 59.018 -0.388 0.000 1.339 252 C CB -0.376 27.032 27.740 -0.553 0.000 1.893 252 C HN 1.159 nan 8.230 nan 0.000 0.445 253 G N 5.439 114.185 108.800 -0.089 0.000 2.591 253 G HA2 -0.255 3.706 3.960 0.003 0.000 0.298 253 G HA3 -0.255 3.706 3.960 0.003 0.000 0.298 253 G C 0.486 175.350 174.900 -0.060 0.000 1.195 253 G CA 0.757 45.832 45.100 -0.042 0.000 0.989 253 G HN 0.819 nan 8.290 nan 0.000 0.551 254 E N 1.289 121.463 120.200 -0.043 0.000 2.465 254 E HA 0.163 4.515 4.350 0.003 0.000 0.191 254 E C 1.077 177.648 176.600 -0.050 0.000 1.053 254 E CA 0.023 56.398 56.400 -0.043 0.000 0.869 254 E CB 0.246 29.930 29.700 -0.025 0.000 0.977 254 E HN 0.350 nan 8.360 nan 0.000 0.483 255 R N 1.597 122.058 120.500 -0.066 0.000 2.732 255 R HA 0.324 4.666 4.340 0.003 0.000 0.278 255 R C -0.093 176.167 176.300 -0.065 0.000 0.976 255 R CA -0.544 55.521 56.100 -0.058 0.000 0.963 255 R CB 1.452 31.721 30.300 -0.052 0.000 1.150 255 R HN -0.011 nan 8.270 nan 0.000 0.478 256 Q N 2.429 122.212 119.800 -0.028 0.000 2.482 256 Q HA 0.382 4.723 4.340 0.003 0.000 0.286 256 Q C -1.400 174.622 176.000 0.036 0.000 1.007 256 Q CA -0.891 54.918 55.803 0.009 0.000 0.801 256 Q CB 1.722 30.446 28.738 -0.023 0.000 1.455 256 Q HN 0.444 nan 8.270 nan 0.000 0.398 257 L N 1.807 123.079 121.223 0.082 0.000 2.282 257 L HA 0.589 4.931 4.340 0.003 0.000 0.288 257 L C 0.046 176.924 176.870 0.013 0.000 1.033 257 L CA -0.594 54.251 54.840 0.009 0.000 0.807 257 L CB 1.778 43.805 42.059 -0.054 0.000 1.209 257 L HN 0.870 nan 8.230 nan 0.000 0.423 258 T N -1.636 112.930 114.554 0.020 0.000 2.885 258 T HA 0.594 4.946 4.350 0.003 0.000 0.285 258 T C 0.742 175.493 174.700 0.085 0.000 1.019 258 T CA -0.093 62.107 62.100 0.168 0.000 1.010 258 T CB 1.831 70.753 68.868 0.089 0.000 1.022 258 T HN 0.920 nan 8.240 nan 0.000 0.466 259 G N 1.865 110.736 108.800 0.119 0.000 2.249 259 G HA2 -0.205 3.756 3.960 0.003 0.000 0.273 259 G HA3 -0.205 3.756 3.960 0.003 0.000 0.273 259 G C 0.006 174.838 174.900 -0.114 0.000 1.036 259 G CA 0.135 45.223 45.100 -0.020 0.000 0.824 259 G HN 0.948 nan 8.290 nan 0.000 0.504 260 L N 0.926 121.966 121.223 -0.306 0.000 2.483 260 L HA 0.279 4.620 4.340 0.003 0.000 0.276 260 L C -1.112 175.716 176.870 -0.071 0.000 1.213 260 L CA -1.617 53.008 54.840 -0.359 0.000 0.843 260 L CB 0.275 41.754 42.059 -0.967 0.000 1.107 260 L HN 0.045 nan 8.230 nan 0.000 0.487 261 P HA 0.052 nan 4.420 nan 0.000 0.271 261 P C -0.692 176.839 177.300 0.385 0.000 1.216 261 P CA -0.251 62.955 63.100 0.177 0.000 0.776 261 P CB 0.774 32.537 31.700 0.104 0.000 0.881 262 V N 5.764 125.844 119.914 0.277 0.000 2.427 262 V HA 0.178 4.300 4.120 0.003 0.000 0.268 262 V C -1.228 174.901 176.094 0.059 0.000 1.046 262 V CA -1.053 61.331 62.300 0.140 0.000 0.970 262 V CB 0.266 32.116 31.823 0.045 0.000 1.001 262 V HN 0.645 nan 8.190 nan 0.000 0.476 263 P HA 0.227 nan 4.420 nan 0.000 0.278 263 P C -0.252 177.031 177.300 -0.029 0.000 1.266 263 P CA -0.684 62.417 63.100 0.001 0.000 0.807 263 P CB 1.014 32.708 31.700 -0.010 0.000 1.094 264 N N -0.005 118.695 118.700 -0.001 0.000 2.623 264 N HA 0.167 4.908 4.740 0.003 0.000 0.263 264 N C -0.360 175.156 175.510 0.010 0.000 1.218 264 N CA -0.275 52.785 53.050 0.018 0.000 0.949 264 N CB -0.937 37.575 38.487 0.042 0.000 1.270 264 N HN 0.244 nan 8.380 nan 0.000 0.507 265 V N -3.240 116.650 119.914 -0.041 0.000 3.130 265 V HA 0.773 4.894 4.120 0.003 0.000 0.310 265 V C -2.703 173.306 176.094 -0.142 0.000 1.158 265 V CA -2.552 59.701 62.300 -0.078 0.000 1.029 265 V CB 1.506 33.274 31.823 -0.091 0.000 1.057 265 V HN -0.126 nan 8.190 nan 0.000 0.436 266 P HA 0.187 nan 4.420 nan 0.000 0.265 266 P C 0.544 177.664 177.300 -0.301 0.000 1.193 266 P CA -0.032 62.900 63.100 -0.280 0.000 0.765 266 P CB 0.620 31.974 31.700 -0.576 0.000 0.823 267 L N 4.150 125.169 121.223 -0.339 0.000 2.131 267 L HA -0.182 4.159 4.340 0.003 0.000 0.210 267 L C 2.259 178.669 176.870 -0.767 0.000 1.092 267 L CA 2.056 56.492 54.840 -0.672 0.000 0.759 267 L CB -1.449 40.217 42.059 -0.654 0.000 0.903 267 L HN 0.455 nan 8.230 nan 0.000 0.435 268 A N -0.567 122.011 122.820 -0.405 0.000 1.940 268 A HA -0.239 4.082 4.320 0.003 0.000 0.219 268 A C 2.071 179.568 177.584 -0.145 0.000 1.176 268 A CA 2.047 53.955 52.037 -0.215 0.000 0.631 268 A CB -0.603 18.468 19.000 0.118 0.000 0.814 268 A HN 0.575 nan 8.150 nan 0.000 0.446 269 N N 0.193 118.792 118.700 -0.167 0.000 2.250 269 N HA -0.005 4.737 4.740 0.003 0.000 0.181 269 N C 1.902 177.337 175.510 -0.124 0.000 1.017 269 N CA 1.387 54.375 53.050 -0.102 0.000 0.866 269 N CB -0.657 37.763 38.487 -0.112 0.000 0.985 269 N HN 0.445 nan 8.380 nan 0.000 0.429 270 A N 1.202 123.898 122.820 -0.208 0.000 1.940 270 A HA -0.024 4.298 4.320 0.003 0.000 0.219 270 A C 2.348 179.883 177.584 -0.082 0.000 1.176 270 A CA 1.978 53.922 52.037 -0.155 0.000 0.631 270 A CB -0.738 18.131 19.000 -0.218 0.000 0.814 270 A HN 0.320 nan 8.150 nan 0.000 0.446 271 A N -1.161 121.579 122.820 -0.134 0.000 1.898 271 A HA -0.039 4.282 4.320 0.003 0.000 0.216 271 A C 2.286 179.884 177.584 0.024 0.000 1.181 271 A CA 2.145 54.277 52.037 0.159 0.000 0.620 271 A CB -1.190 17.865 19.000 0.093 0.000 0.819 271 A HN 0.425 nan 8.150 nan 0.000 0.442 272 T N 0.478 115.055 114.554 0.039 0.000 2.746 272 T HA -0.053 4.298 4.350 0.003 0.000 0.267 272 T C 2.214 176.797 174.700 -0.194 0.000 1.039 272 T CA 1.577 63.651 62.100 -0.045 0.000 1.142 272 T CB -0.455 68.504 68.868 0.151 0.000 0.866 272 T HN 0.594 nan 8.240 nan 0.000 0.444 273 A N 1.431 124.153 122.820 -0.163 0.000 1.883 273 A HA -0.016 4.306 4.320 0.003 0.000 0.217 273 A C 2.314 179.695 177.584 -0.339 0.000 1.186 273 A CA 1.261 53.177 52.037 -0.202 0.000 0.624 273 A CB -0.918 18.002 19.000 -0.133 0.000 0.822 273 A HN 0.481 nan 8.150 nan 0.000 0.444 274 L N -0.867 120.077 121.223 -0.466 0.000 2.079 274 L HA -0.225 4.117 4.340 0.003 0.000 0.210 274 L C 3.084 179.403 176.870 -0.919 0.000 1.081 274 L CA 1.014 55.354 54.840 -0.833 0.000 0.752 274 L CB -0.612 40.618 42.059 -1.382 0.000 0.896 274 L HN 0.477 nan 8.230 nan 0.000 0.433 275 A N -0.221 122.184 122.820 -0.693 0.000 1.877 275 A HA -0.142 4.180 4.320 0.003 0.000 0.216 275 A C 2.348 179.792 177.584 -0.233 0.000 1.186 275 A CA 1.657 53.426 52.037 -0.445 0.000 0.620 275 A CB -0.798 17.546 19.000 -1.093 0.000 0.822 275 A HN 0.169 nan 8.150 nan 0.000 0.443 276 V N 0.230 119.969 119.914 -0.291 0.000 2.287 276 V HA -0.305 3.817 4.120 0.003 0.000 0.248 276 V C 2.605 178.431 176.094 -0.448 0.000 1.053 276 V CA 2.187 64.278 62.300 -0.347 0.000 1.027 276 V CB -0.842 30.710 31.823 -0.452 0.000 0.646 276 V HN 0.579 nan 8.190 nan 0.000 0.447 277 L N -0.694 120.279 121.223 -0.417 0.000 2.046 277 L HA -0.223 4.118 4.340 0.003 0.000 0.208 277 L C 2.602 179.315 176.870 -0.262 0.000 1.077 277 L CA 2.092 56.747 54.840 -0.309 0.000 0.747 277 L CB -0.883 41.020 42.059 -0.261 0.000 0.896 277 L HN 0.466 nan 8.230 nan 0.000 0.432 278 H N -0.332 118.477 119.070 -0.435 0.000 2.290 278 H HA -0.233 4.324 4.556 0.002 0.000 0.298 278 H C 2.044 177.124 175.328 -0.412 0.000 1.087 278 H CA 2.028 57.806 56.048 -0.451 0.000 1.291 278 H CB -0.462 28.965 29.762 -0.558 0.000 1.369 278 H HN 0.301 nan 8.280 nan 0.000 0.492 279 Y N 0.265 120.302 120.300 -0.438 0.000 2.439 279 Y HA -0.133 4.419 4.550 0.003 0.000 0.292 279 Y C 2.965 178.717 175.900 -0.247 0.000 1.130 279 Y CA 0.816 58.660 58.100 -0.427 0.000 1.254 279 Y CB -0.155 38.142 38.460 -0.273 0.000 1.000 279 Y HN 0.404 nan 8.280 nan 0.000 0.554 280 S N 0.076 115.719 115.700 -0.095 0.000 2.442 280 S HA -0.231 4.241 4.470 0.003 0.000 0.236 280 S C 0.895 175.497 174.600 0.004 0.000 1.007 280 S CA 1.141 59.357 58.200 0.027 0.000 0.965 280 S CB -0.398 62.889 63.200 0.145 0.000 0.773 280 S HN 0.617 nan 8.310 nan 0.000 0.504 281 E N -0.197 119.943 120.200 -0.101 0.000 3.496 281 E HA -0.169 4.183 4.350 0.003 0.000 0.300 281 E C -0.585 175.994 176.600 -0.035 0.000 0.877 281 E CA 0.596 56.943 56.400 -0.089 0.000 1.050 281 E CB -2.219 27.445 29.700 -0.060 0.000 1.532 281 E HN 0.599 nan 8.360 nan 0.000 0.447 282 L N 2.300 123.519 121.223 -0.007 0.000 2.490 282 L HA 0.153 4.495 4.340 0.003 0.000 0.274 282 L C -1.323 175.536 176.870 -0.019 0.000 1.201 282 L CA -1.288 53.556 54.840 0.006 0.000 0.869 282 L CB -0.206 41.881 42.059 0.046 0.000 1.123 282 L HN -0.112 nan 8.230 nan 0.000 0.484 283 P HA 0.270 nan 4.420 nan 0.000 0.276 283 P C -1.107 176.177 177.300 -0.027 0.000 1.243 283 P CA -0.014 63.072 63.100 -0.023 0.000 0.768 283 P CB 0.807 32.495 31.700 -0.019 0.000 0.856 284 L N 2.205 123.406 121.223 -0.036 0.000 2.470 284 L HA 0.280 4.622 4.340 0.003 0.000 0.268 284 L C 0.624 177.465 176.870 -0.047 0.000 0.964 284 L CA -0.715 54.098 54.840 -0.044 0.000 0.839 284 L CB 2.251 44.273 42.059 -0.062 0.000 1.276 284 L HN 0.372 nan 8.230 nan 0.000 0.403 285 S N -0.652 115.023 115.700 -0.042 0.000 2.614 285 S HA 0.085 4.557 4.470 0.003 0.000 0.265 285 S C 0.683 175.253 174.600 -0.049 0.000 1.303 285 S CA -0.204 57.973 58.200 -0.039 0.000 1.000 285 S CB 1.709 64.891 63.200 -0.031 0.000 0.935 285 S HN 0.796 nan 8.310 nan 0.000 0.551 286 D N 0.421 120.794 120.400 -0.046 0.000 2.123 286 D HA -0.244 4.397 4.640 0.003 0.000 0.196 286 D C 1.770 178.042 176.300 -0.046 0.000 0.992 286 D CA 1.924 55.893 54.000 -0.052 0.000 0.833 286 D CB -0.175 40.599 40.800 -0.042 0.000 0.954 286 D HN 0.819 nan 8.370 nan 0.000 0.455 287 E N -0.542 119.637 120.200 -0.035 0.000 2.077 287 E HA -0.213 4.139 4.350 0.003 0.000 0.193 287 E C 2.006 178.589 176.600 -0.029 0.000 0.989 287 E CA 1.048 57.431 56.400 -0.028 0.000 0.800 287 E CB -0.230 29.458 29.700 -0.021 0.000 0.746 287 E HN 0.372 nan 8.360 nan 0.000 0.452 288 A N 1.014 123.813 122.820 -0.034 0.000 1.902 288 A HA -0.138 4.184 4.320 0.003 0.000 0.217 288 A C 2.160 179.719 177.584 -0.042 0.000 1.181 288 A CA 1.241 53.258 52.037 -0.034 0.000 0.623 288 A CB -0.557 18.422 19.000 -0.035 0.000 0.818 288 A HN 0.334 nan 8.150 nan 0.000 0.443 289 I N -0.964 119.569 120.570 -0.061 0.000 2.179 289 I HA -0.264 3.908 4.170 0.003 0.000 0.242 289 I C 2.808 178.893 176.117 -0.054 0.000 1.088 289 I CA 1.443 62.695 61.300 -0.079 0.000 1.357 289 I CB -0.322 37.605 38.000 -0.122 0.000 1.051 289 I HN 0.283 nan 8.210 nan 0.000 0.409 290 R N 0.249 120.721 120.500 -0.046 0.000 2.090 290 R HA -0.128 4.214 4.340 0.003 0.000 0.228 290 R C 2.325 178.622 176.300 -0.004 0.000 1.110 290 R CA 1.096 57.181 56.100 -0.025 0.000 0.973 290 R CB -0.254 30.029 30.300 -0.027 0.000 0.869 290 R HN 0.477 nan 8.270 nan 0.000 0.440 291 Q N -0.377 119.418 119.800 -0.009 0.000 2.079 291 Q HA -0.080 4.261 4.340 0.003 0.000 0.200 291 Q C 2.250 178.251 176.000 0.002 0.000 0.974 291 Q CA 1.430 57.231 55.803 -0.002 0.000 0.840 291 Q CB -0.182 28.552 28.738 -0.007 0.000 0.898 291 Q HN 0.472 nan 8.270 nan 0.000 0.430 292 G N 1.143 109.940 108.800 -0.005 0.000 2.421 292 G HA2 -0.232 3.729 3.960 0.003 0.000 0.216 292 G HA3 -0.232 3.729 3.960 0.003 0.000 0.216 292 G C 1.433 176.339 174.900 0.011 0.000 1.171 292 G CA 0.532 45.630 45.100 -0.003 0.000 0.775 292 G HN 0.167 nan 8.290 nan 0.000 0.543 293 L N -0.148 121.089 121.223 0.023 0.000 2.083 293 L HA -0.139 4.203 4.340 0.003 0.000 0.209 293 L C 3.133 180.035 176.870 0.054 0.000 1.083 293 L CA 1.230 56.107 54.840 0.061 0.000 0.752 293 L CB -0.384 41.750 42.059 0.125 0.000 0.899 293 L HN 0.290 nan 8.230 nan 0.000 0.433 294 Q N -0.667 119.158 119.800 0.042 0.000 2.224 294 Q HA -0.112 4.230 4.340 0.003 0.000 0.203 294 Q C 2.270 178.286 176.000 0.026 0.000 0.970 294 Q CA 1.302 57.127 55.803 0.037 0.000 0.865 294 Q CB -0.084 28.672 28.738 0.029 0.000 0.922 294 Q HN 0.559 nan 8.270 nan 0.000 0.445 295 A N 0.827 123.659 122.820 0.020 0.000 2.030 295 A HA 0.316 4.637 4.320 0.003 0.000 0.215 295 A C 1.118 178.711 177.584 0.015 0.000 1.164 295 A CA 0.328 52.374 52.037 0.016 0.000 0.697 295 A CB -0.050 18.957 19.000 0.011 0.000 0.827 295 A HN 0.281 nan 8.150 nan 0.000 0.457 296 A N 0.827 123.655 122.820 0.014 0.000 2.520 296 A HA 0.509 4.830 4.320 0.003 0.000 0.245 296 A C 0.516 178.106 177.584 0.009 0.000 1.072 296 A CA 0.717 52.759 52.037 0.008 0.000 0.761 296 A CB -0.423 18.578 19.000 0.001 0.000 1.004 296 A HN 1.529 nan 8.150 nan 0.000 0.499 297 S N 1.121 116.827 115.700 0.010 0.000 2.633 297 S HA 0.622 5.094 4.470 0.003 0.000 0.271 297 S C -1.509 173.099 174.600 0.013 0.000 1.112 297 S CA -0.746 57.461 58.200 0.013 0.000 0.828 297 S CB 0.599 63.810 63.200 0.019 0.000 1.086 297 S HN 1.298 nan 8.310 nan 0.000 0.461 298 L N 1.149 122.378 121.223 0.011 0.000 2.445 298 L HA 0.764 5.106 4.340 0.003 0.000 0.262 298 L C -2.765 174.102 176.870 -0.004 0.000 0.974 298 L CA -1.667 53.179 54.840 0.010 0.000 0.822 298 L CB 1.874 43.941 42.059 0.014 0.000 1.339 298 L HN 0.621 nan 8.230 nan 0.000 0.409 299 P HA 0.308 nan 4.420 nan 0.000 0.265 299 P C 0.543 177.799 177.300 -0.073 0.000 1.193 299 P CA 0.771 63.850 63.100 -0.034 0.000 0.765 299 P CB 0.625 32.312 31.700 -0.021 0.000 0.823 300 G N 1.917 110.654 108.800 -0.105 0.000 2.162 300 G HA2 -0.272 3.690 3.960 0.003 0.000 0.260 300 G HA3 -0.272 3.690 3.960 0.003 0.000 0.260 300 G C 0.126 174.938 174.900 -0.147 0.000 0.976 300 G CA -0.239 44.759 45.100 -0.169 0.000 0.655 300 G HN 0.523 nan 8.290 nan 0.000 0.533 301 R N -1.054 119.408 120.500 -0.063 0.000 2.332 301 R HA 0.586 4.927 4.340 0.003 0.000 0.306 301 R C 0.332 176.713 176.300 0.134 0.000 1.117 301 R CA -1.306 54.799 56.100 0.009 0.000 1.108 301 R CB -0.542 29.755 30.300 -0.004 0.000 1.126 301 R HN 0.561 nan 8.270 nan 0.000 0.548 302 F N 0.780 120.726 119.950 -0.007 0.000 2.943 302 F HA -0.312 4.216 4.527 0.002 0.000 0.258 302 F C -0.126 175.668 175.800 -0.011 0.000 0.995 302 F CA 0.883 58.893 58.000 0.016 0.000 0.896 302 F CB -0.279 38.777 39.000 0.093 0.000 0.821 302 F HN 0.526 nan 8.300 nan 0.000 0.828 303 Q N 1.787 121.493 119.800 -0.157 0.000 2.322 303 Q HA 0.483 4.824 4.340 0.003 0.000 0.256 303 Q C -0.583 175.294 176.000 -0.205 0.000 0.960 303 Q CA -0.641 55.087 55.803 -0.125 0.000 0.934 303 Q CB 1.137 29.815 28.738 -0.100 0.000 1.200 303 Q HN 0.219 nan 8.270 nan 0.000 0.435 304 V N 5.435 125.256 119.914 -0.154 0.000 2.470 304 V HA 0.016 4.138 4.120 0.003 0.000 0.276 304 V C 0.749 176.790 176.094 -0.087 0.000 1.040 304 V CA 0.098 62.314 62.300 -0.140 0.000 1.008 304 V CB 1.228 33.004 31.823 -0.078 0.000 0.990 304 V HN 0.776 nan 8.190 nan 0.000 0.477 305 V N 3.582 123.444 119.914 -0.086 0.000 3.523 305 V HA 0.232 4.354 4.120 0.003 0.000 0.255 305 V C 0.728 176.809 176.094 -0.022 0.000 1.226 305 V CA 0.951 63.218 62.300 -0.055 0.000 1.092 305 V CB 1.023 32.802 31.823 -0.074 0.000 0.817 305 V HN 0.836 nan 8.190 nan 0.000 0.458 306 S N -1.041 114.647 115.700 -0.021 0.000 2.611 306 S HA 0.575 5.046 4.470 0.003 0.000 0.268 306 S C -1.794 172.798 174.600 -0.013 0.000 1.156 306 S CA -0.641 57.558 58.200 -0.003 0.000 0.817 306 S CB 2.033 65.248 63.200 0.025 0.000 1.122 306 S HN 0.390 nan 8.310 nan 0.000 0.466 307 E N 1.000 121.195 120.200 -0.007 0.000 2.343 307 E HA 0.462 4.814 4.350 0.003 0.000 0.270 307 E C -1.126 175.467 176.600 -0.011 0.000 0.895 307 E CA -0.845 55.548 56.400 -0.011 0.000 0.767 307 E CB 1.361 31.057 29.700 -0.007 0.000 1.248 307 E HN 0.535 nan 8.360 nan 0.000 0.440 308 Q N -0.080 119.711 119.800 -0.015 0.000 2.447 308 Q HA -0.137 4.205 4.340 0.003 0.000 0.348 308 Q C -2.337 173.649 176.000 -0.023 0.000 1.421 308 Q CA 0.495 56.287 55.803 -0.017 0.000 0.978 308 Q CB -1.692 27.038 28.738 -0.012 0.000 1.191 308 Q HN 0.418 nan 8.270 nan 0.000 0.371 309 P HA 0.335 nan 4.420 nan 0.000 0.282 309 P C -0.135 177.146 177.300 -0.030 0.000 1.259 309 P CA -0.962 62.117 63.100 -0.034 0.000 0.826 309 P CB 0.876 32.546 31.700 -0.051 0.000 1.064 310 L N 2.201 123.403 121.223 -0.035 0.000 2.410 310 L HA 0.212 4.553 4.340 0.003 0.000 0.273 310 L C -0.444 176.393 176.870 -0.056 0.000 1.144 310 L CA -0.176 54.639 54.840 -0.043 0.000 0.863 310 L CB -0.476 41.556 42.059 -0.045 0.000 1.140 310 L HN 0.217 nan 8.230 nan 0.000 0.463 311 L N 7.189 128.380 121.223 -0.053 0.000 2.319 311 L HA 0.617 4.959 4.340 0.003 0.000 0.281 311 L C -0.897 175.898 176.870 -0.124 0.000 1.005 311 L CA -0.031 54.782 54.840 -0.044 0.000 0.828 311 L CB 1.041 43.124 42.059 0.040 0.000 1.227 311 L HN 0.524 nan 8.230 nan 0.000 0.415 312 I N 5.779 126.237 120.570 -0.187 0.000 2.509 312 I HA 0.412 4.583 4.170 0.003 0.000 0.293 312 I C -0.829 175.132 176.117 -0.260 0.000 1.020 312 I CA -0.638 60.468 61.300 -0.323 0.000 1.088 312 I CB 1.880 39.546 38.000 -0.557 0.000 1.267 312 I HN 0.430 nan 8.210 nan 0.000 0.430 313 L N 5.035 126.104 121.223 -0.256 0.000 2.296 313 L HA 0.579 4.921 4.340 0.003 0.000 0.286 313 L C -1.098 175.658 176.870 -0.190 0.000 1.023 313 L CA -0.351 54.363 54.840 -0.210 0.000 0.812 313 L CB 1.569 43.506 42.059 -0.203 0.000 1.223 313 L HN 0.575 nan 8.230 nan 0.000 0.421 314 D N 1.005 121.318 120.400 -0.146 0.000 2.970 314 D HA 0.245 4.887 4.640 0.003 0.000 0.230 314 D C 0.353 176.584 176.300 -0.115 0.000 1.276 314 D CA -0.586 53.358 54.000 -0.094 0.000 0.910 314 D CB 2.228 43.038 40.800 0.017 0.000 1.590 314 D HN 0.285 nan 8.370 nan 0.000 0.551 315 V N 1.746 121.539 119.914 -0.202 0.000 3.623 315 V HA 0.458 4.579 4.120 0.003 0.000 0.274 315 V C 0.931 176.963 176.094 -0.103 0.000 1.244 315 V CA 0.185 62.318 62.300 -0.279 0.000 1.182 315 V CB -1.034 30.315 31.823 -0.790 0.000 0.925 315 V HN 0.615 nan 8.190 nan 0.000 0.462 316 A N 2.318 125.100 122.820 -0.062 0.000 2.584 316 A HA 0.163 4.485 4.320 0.003 0.000 0.239 316 A C 0.952 178.540 177.584 0.008 0.000 1.043 316 A CA 1.099 53.098 52.037 -0.063 0.000 0.756 316 A CB -0.583 18.433 19.000 0.028 0.000 0.963 316 A HN 1.067 nan 8.150 nan 0.000 0.511 317 H N 0.750 119.856 119.070 0.059 0.000 3.043 317 H HA 0.286 4.844 4.556 0.002 0.000 0.244 317 H C -0.548 174.797 175.328 0.029 0.000 1.199 317 H CA -0.036 56.043 56.048 0.052 0.000 0.956 317 H CB -0.432 29.366 29.762 0.061 0.000 2.305 317 H HN 0.780 nan 8.280 nan 0.000 0.665 318 N N -0.842 117.888 118.700 0.050 0.000 2.934 318 N HA 0.284 5.026 4.740 0.003 0.000 0.253 318 N C -2.757 172.793 175.510 0.066 0.000 1.466 318 N CA -1.781 51.309 53.050 0.067 0.000 0.858 318 N CB 1.543 40.063 38.487 0.055 0.000 1.459 318 N HN -0.329 nan 8.380 nan 0.000 0.532 319 P HA -0.110 nan 4.420 nan 0.000 0.218 319 P C 0.825 178.184 177.300 0.098 0.000 1.149 319 P CA 1.344 64.490 63.100 0.077 0.000 0.817 319 P CB -0.028 31.712 31.700 0.067 0.000 0.785 320 H N -0.031 119.047 119.070 0.012 0.000 2.353 320 H HA -0.042 4.515 4.556 0.002 0.000 0.300 320 H C 1.838 177.181 175.328 0.026 0.000 1.090 320 H CA 1.961 58.018 56.048 0.015 0.000 1.327 320 H CB -0.474 29.288 29.762 -0.001 0.000 1.383 320 H HN -0.029 nan 8.280 nan 0.000 0.508 321 A N 0.794 123.693 122.820 0.131 0.000 1.898 321 A HA -0.026 4.295 4.320 0.003 0.000 0.216 321 A C 2.567 180.197 177.584 0.076 0.000 1.181 321 A CA 1.415 53.492 52.037 0.068 0.000 0.620 321 A CB -1.246 17.741 19.000 -0.022 0.000 0.819 321 A HN 0.623 nan 8.150 nan 0.000 0.442 322 A N -0.190 122.670 122.820 0.065 0.000 1.933 322 A HA -0.144 4.177 4.320 0.003 0.000 0.218 322 A C 2.159 179.772 177.584 0.049 0.000 1.175 322 A CA 2.083 54.164 52.037 0.074 0.000 0.628 322 A CB -0.423 18.629 19.000 0.086 0.000 0.814 322 A HN 0.447 nan 8.150 nan 0.000 0.444 323 R N -1.013 119.498 120.500 0.018 0.000 2.081 323 R HA -0.177 4.165 4.340 0.003 0.000 0.235 323 R C 1.902 178.185 176.300 -0.029 0.000 1.131 323 R CA 2.177 58.266 56.100 -0.018 0.000 0.960 323 R CB -1.164 29.101 30.300 -0.058 0.000 0.856 323 R HN 0.620 nan 8.270 nan 0.000 0.436 324 Y N 0.018 120.236 120.300 -0.137 0.000 2.200 324 Y HA -0.106 4.445 4.550 0.002 0.000 0.290 324 Y C 1.901 177.733 175.900 -0.113 0.000 1.137 324 Y CA 1.748 59.764 58.100 -0.142 0.000 1.163 324 Y CB -0.244 38.124 38.460 -0.155 0.000 0.988 324 Y HN 0.107 nan 8.280 nan 0.000 0.518 325 L N -0.960 120.253 121.223 -0.017 0.000 2.017 325 L HA -0.226 4.116 4.340 0.003 0.000 0.208 325 L C 2.356 179.168 176.870 -0.097 0.000 1.073 325 L CA 1.387 56.209 54.840 -0.031 0.000 0.745 325 L CB -0.541 41.589 42.059 0.119 0.000 0.894 325 L HN 0.187 nan 8.230 nan 0.000 0.432 326 V N 0.330 120.206 119.914 -0.062 0.000 2.287 326 V HA -0.322 3.800 4.120 0.003 0.000 0.248 326 V C 2.235 178.258 176.094 -0.119 0.000 1.053 326 V CA 1.988 64.254 62.300 -0.057 0.000 1.027 326 V CB -0.711 31.100 31.823 -0.019 0.000 0.646 326 V HN 0.533 nan 8.190 nan 0.000 0.447 327 N N 0.026 118.615 118.700 -0.184 0.000 2.104 327 N HA -0.142 4.599 4.740 0.003 0.000 0.190 327 N C 1.947 177.270 175.510 -0.311 0.000 1.024 327 N CA 1.176 54.092 53.050 -0.225 0.000 0.853 327 N CB -0.399 37.945 38.487 -0.239 0.000 1.008 327 N HN 0.338 nan 8.380 nan 0.000 0.424 328 R N 0.869 121.058 120.500 -0.519 0.000 2.075 328 R HA 0.056 4.397 4.340 0.003 0.000 0.232 328 R C 2.370 178.518 176.300 -0.254 0.000 1.126 328 R CA 0.431 56.172 56.100 -0.599 0.000 0.963 328 R CB -1.041 28.509 30.300 -1.249 0.000 0.858 328 R HN 0.320 nan 8.270 nan 0.000 0.435 329 L N 0.352 121.512 121.223 -0.105 0.000 2.083 329 L HA -0.154 4.188 4.340 0.003 0.000 0.209 329 L C 2.582 179.435 176.870 -0.027 0.000 1.083 329 L CA 1.356 56.207 54.840 0.018 0.000 0.752 329 L CB -0.641 41.432 42.059 0.024 0.000 0.899 329 L HN 0.152 nan 8.230 nan 0.000 0.433 330 A N 0.325 123.106 122.820 -0.065 0.000 1.940 330 A HA -0.256 4.066 4.320 0.003 0.000 0.219 330 A C 2.219 179.772 177.584 -0.051 0.000 1.176 330 A CA 1.929 53.933 52.037 -0.054 0.000 0.631 330 A CB -0.514 18.449 19.000 -0.063 0.000 0.814 330 A HN 0.672 nan 8.150 nan 0.000 0.446 331 Q N -0.085 119.671 119.800 -0.074 0.000 2.424 331 Q HA 0.061 4.403 4.340 0.003 0.000 0.204 331 Q C 1.236 177.218 176.000 -0.030 0.000 0.933 331 Q CA 1.256 57.024 55.803 -0.059 0.000 0.929 331 Q CB -0.430 28.258 28.738 -0.084 0.000 1.037 331 Q HN 0.703 nan 8.270 nan 0.000 0.511 332 V N -2.591 117.319 119.914 -0.008 0.000 3.577 332 V HA 0.330 4.452 4.120 0.003 0.000 0.294 332 V C 1.426 177.527 176.094 0.012 0.000 1.317 332 V CA 0.003 62.318 62.300 0.024 0.000 1.169 332 V CB -1.604 30.269 31.823 0.084 0.000 1.011 332 V HN 0.417 nan 8.190 nan 0.000 0.426 343 K N 0.287 120.678 120.400 -0.014 0.000 2.156 343 K HA 0.681 5.003 4.320 0.003 0.000 0.250 343 K C -0.540 176.039 176.600 -0.034 0.000 0.955 343 K CA -0.869 55.408 56.287 -0.017 0.000 0.855 343 K CB 2.823 35.322 32.500 -0.002 0.000 1.101 343 K HN 0.238 nan 8.250 nan 0.000 0.434 344 V N 3.332 123.215 119.914 -0.052 0.000 2.383 344 V HA 0.304 4.425 4.120 0.003 0.000 0.275 344 V C -0.139 175.885 176.094 -0.115 0.000 1.036 344 V CA -0.617 61.631 62.300 -0.085 0.000 0.889 344 V CB 0.944 32.708 31.823 -0.099 0.000 0.985 344 V HN 0.623 nan 8.190 nan 0.000 0.459 345 R N 3.595 124.032 120.500 -0.104 0.000 2.343 345 R HA 0.764 5.106 4.340 0.003 0.000 0.320 345 R C -0.438 175.779 176.300 -0.139 0.000 0.956 345 R CA -0.385 55.675 56.100 -0.067 0.000 0.836 345 R CB 1.961 32.211 30.300 -0.083 0.000 1.151 345 R HN 0.763 nan 8.270 nan 0.000 0.450 346 A N 3.040 125.757 122.820 -0.171 0.000 2.318 346 A HA 0.515 4.837 4.320 0.003 0.000 0.324 346 A C -0.418 177.229 177.584 0.106 0.000 1.170 346 A CA -0.653 51.284 52.037 -0.167 0.000 0.810 346 A CB 1.342 20.032 19.000 -0.518 0.000 1.198 346 A HN 0.461 nan 8.150 nan 0.000 0.484 347 V N 3.233 123.206 119.914 0.098 0.000 2.347 347 V HA 0.496 4.617 4.120 0.003 0.000 0.280 347 V C -0.273 175.945 176.094 0.208 0.000 1.021 347 V CA -0.389 62.020 62.300 0.182 0.000 0.847 347 V CB 1.058 32.943 31.823 0.103 0.000 0.990 347 V HN 0.736 nan 8.190 nan 0.000 0.444 348 V N 4.636 124.729 119.914 0.300 0.000 2.709 348 V HA 1.000 5.122 4.120 0.003 0.000 0.308 348 V C 0.076 176.307 176.094 0.228 0.000 1.062 348 V CA 0.178 62.647 62.300 0.282 0.000 0.901 348 V CB 2.035 34.109 31.823 0.419 0.000 1.003 348 V HN 0.946 nan 8.190 nan 0.000 0.425 349 G N 6.094 114.996 108.800 0.171 0.000 2.682 349 G HA2 0.730 4.692 3.960 0.003 0.000 0.300 349 G HA3 0.730 4.692 3.960 0.003 0.000 0.300 349 G C -1.431 173.537 174.900 0.114 0.000 1.391 349 G CA -0.696 44.488 45.100 0.139 0.000 0.990 349 G HN 0.700 nan 8.290 nan 0.000 0.501 350 M N 1.212 120.868 119.600 0.092 0.000 2.631 350 M HA 0.453 4.935 4.480 0.003 0.000 0.288 350 M C -0.550 175.775 176.300 0.042 0.000 1.260 350 M CA -0.765 54.581 55.300 0.077 0.000 0.842 350 M CB 2.603 35.248 32.600 0.076 0.000 1.743 350 M HN 0.213 nan 8.290 nan 0.000 0.461 351 L N 0.810 122.049 121.223 0.026 0.000 2.417 351 L HA 0.214 4.555 4.340 0.003 0.000 0.268 351 L C 1.441 178.316 176.870 0.009 0.000 1.158 351 L CA -0.223 54.616 54.840 -0.003 0.000 0.819 351 L CB 1.226 43.274 42.059 -0.018 0.000 1.112 351 L HN 0.984 nan 8.230 nan 0.000 0.458 352 S N -0.357 115.344 115.700 0.001 0.000 2.447 352 S HA -0.157 4.314 4.470 0.003 0.000 0.233 352 S C 1.064 175.675 174.600 0.019 0.000 1.006 352 S CA 0.895 59.103 58.200 0.013 0.000 0.957 352 S CB -0.322 62.880 63.200 0.003 0.000 0.773 352 S HN 0.852 nan 8.310 nan 0.000 0.507 353 D N 0.501 120.911 120.400 0.017 0.000 2.340 353 D HA 0.106 4.748 4.640 0.003 0.000 0.220 353 D C 0.415 176.807 176.300 0.152 0.000 1.039 353 D CA 0.005 54.029 54.000 0.040 0.000 0.866 353 D CB -0.121 40.658 40.800 -0.034 0.000 0.913 353 D HN 0.119 nan 8.370 nan 0.000 0.523 354 K N 0.688 121.141 120.400 0.089 0.000 2.120 354 K HA 0.105 4.427 4.320 0.003 0.000 0.245 354 K C 0.020 176.649 176.600 0.048 0.000 1.024 354 K CA -0.490 55.830 56.287 0.055 0.000 0.906 354 K CB 0.244 32.759 32.500 0.026 0.000 1.051 354 K HN -0.038 nan 8.250 nan 0.000 0.491 355 D N 1.723 122.142 120.400 0.032 0.000 2.545 355 D HA 0.064 4.706 4.640 0.003 0.000 0.227 355 D C 0.946 177.226 176.300 -0.033 0.000 1.150 355 D CA 0.062 54.074 54.000 0.020 0.000 1.046 355 D CB -0.578 40.249 40.800 0.046 0.000 1.098 355 D HN 0.350 nan 8.370 nan 0.000 0.502 356 I N 1.642 122.162 120.570 -0.084 0.000 2.202 356 I HA -0.232 3.939 4.170 0.003 0.000 0.242 356 I C 2.371 178.273 176.117 -0.359 0.000 1.091 356 I CA 0.897 62.094 61.300 -0.171 0.000 1.368 356 I CB -0.147 37.760 38.000 -0.155 0.000 1.058 356 I HN 0.352 nan 8.210 nan 0.000 0.410 357 A N 1.042 123.540 122.820 -0.537 0.000 1.883 357 A HA -0.175 4.147 4.320 0.003 0.000 0.217 357 A C 2.430 179.900 177.584 -0.189 0.000 1.186 357 A CA 2.145 53.868 52.037 -0.524 0.000 0.624 357 A CB -1.505 17.326 19.000 -0.282 0.000 0.822 357 A HN 0.471 nan 8.150 nan 0.000 0.444 358 G N -1.529 107.213 108.800 -0.097 0.000 2.402 358 G HA2 -0.100 3.862 3.960 0.003 0.000 0.216 358 G HA3 -0.100 3.862 3.960 0.003 0.000 0.216 358 G C 1.570 176.469 174.900 -0.002 0.000 1.162 358 G CA 1.614 46.701 45.100 -0.022 0.000 0.777 358 G HN 0.441 nan 8.290 nan 0.000 0.539 359 T N 1.384 115.934 114.554 -0.006 0.000 2.737 359 T HA 0.007 4.358 4.350 0.003 0.000 0.265 359 T C 2.415 177.152 174.700 0.061 0.000 1.038 359 T CA 0.777 62.901 62.100 0.040 0.000 1.144 359 T CB -0.187 68.712 68.868 0.052 0.000 0.866 359 T HN 0.131 nan 8.240 nan 0.000 0.434 360 L N 0.708 121.926 121.223 -0.008 0.000 2.141 360 L HA 0.013 4.355 4.340 0.003 0.000 0.209 360 L C 3.018 179.907 176.870 0.033 0.000 1.094 360 L CA 0.880 55.704 54.840 -0.027 0.000 0.763 360 L CB -0.657 41.263 42.059 -0.233 0.000 0.908 360 L HN 0.238 nan 8.230 nan 0.000 0.437 361 A N -0.726 122.101 122.820 0.011 0.000 1.898 361 A HA -0.263 4.059 4.320 0.003 0.000 0.216 361 A C 2.498 180.135 177.584 0.088 0.000 1.181 361 A CA 1.766 53.831 52.037 0.046 0.000 0.620 361 A CB -1.167 17.847 19.000 0.024 0.000 0.819 361 A HN 0.560 nan 8.150 nan 0.000 0.442 362 C N -0.468 118.882 119.300 0.084 0.000 2.462 362 C HA -0.004 4.457 4.460 0.003 0.000 0.278 362 C C 2.614 177.680 174.990 0.126 0.000 1.253 362 C CA 1.149 60.219 59.018 0.087 0.000 1.713 362 C CB -1.558 26.224 27.740 0.070 0.000 2.049 362 C HN 0.584 nan 8.230 nan 0.000 0.477 363 L N 0.891 122.228 121.223 0.190 0.000 2.127 363 L HA -0.121 4.220 4.340 0.003 0.000 0.211 363 L C 2.741 179.783 176.870 0.287 0.000 1.089 363 L CA 1.735 56.722 54.840 0.245 0.000 0.757 363 L CB -0.629 41.669 42.059 0.398 0.000 0.899 363 L HN 0.327 nan 8.230 nan 0.000 0.434 364 S N -0.537 115.396 115.700 0.388 0.000 2.469 364 S HA -0.168 4.303 4.470 0.003 0.000 0.238 364 S C 1.713 176.435 174.600 0.204 0.000 0.998 364 S CA 0.882 59.319 58.200 0.394 0.000 0.957 364 S CB -0.229 63.161 63.200 0.316 0.000 0.764 364 S HN 0.468 nan 8.310 nan 0.000 0.514 365 E N 0.344 120.625 120.200 0.136 0.000 2.160 365 E HA -0.146 4.205 4.350 0.003 0.000 0.195 365 E C 2.142 178.776 176.600 0.056 0.000 0.991 365 E CA 0.895 57.343 56.400 0.080 0.000 0.810 365 E CB 0.036 29.769 29.700 0.055 0.000 0.742 365 E HN 0.177 nan 8.360 nan 0.000 0.466 366 R N -0.340 120.188 120.500 0.048 0.000 2.435 366 R HA 0.122 4.464 4.340 0.003 0.000 0.221 366 R C -0.219 176.060 176.300 -0.035 0.000 0.885 366 R CA 0.069 56.172 56.100 0.005 0.000 1.018 366 R CB 0.927 31.222 30.300 -0.009 0.000 1.259 366 R HN -0.154 nan 8.270 nan 0.000 0.597 367 V N 2.447 122.321 119.914 -0.068 0.000 2.555 367 V HA 0.040 4.161 4.120 0.003 0.000 0.286 367 V C 0.327 176.314 176.094 -0.177 0.000 1.044 367 V CA 0.297 62.441 62.300 -0.260 0.000 1.026 367 V CB 1.472 32.870 31.823 -0.709 0.000 0.981 367 V HN 0.283 nan 8.190 nan 0.000 0.480 368 D N 1.981 122.277 120.400 -0.174 0.000 2.262 368 D HA 0.085 4.727 4.640 0.003 0.000 0.212 368 D C 0.458 176.724 176.300 -0.057 0.000 0.964 368 D CA 0.723 54.685 54.000 -0.063 0.000 0.875 368 D CB 0.673 41.454 40.800 -0.031 0.000 0.996 368 D HN 0.539 nan 8.370 nan 0.000 0.497 369 E N -0.119 119.992 120.200 -0.148 0.000 2.275 369 E HA 0.250 4.601 4.350 0.003 0.000 0.270 369 E C -1.201 175.342 176.600 -0.095 0.000 0.882 369 E CA -0.478 55.903 56.400 -0.032 0.000 0.758 369 E CB 1.616 31.381 29.700 0.108 0.000 1.195 369 E HN -0.000 nan 8.360 nan 0.000 0.419 370 W N 1.958 123.285 121.300 0.045 0.000 2.573 370 W HA 0.421 5.083 4.660 0.003 0.000 0.326 370 W C -0.456 176.053 176.519 -0.015 0.000 1.049 370 W CA -0.577 56.835 57.345 0.111 0.000 1.220 370 W CB 1.123 30.626 29.460 0.071 0.000 1.373 370 W HN 0.413 nan 8.180 nan 0.000 0.507 371 Y N 2.861 123.427 120.300 0.443 0.000 2.426 371 Y HA 0.433 4.986 4.550 0.004 0.000 0.325 371 Y C -0.072 176.097 175.900 0.448 0.000 0.989 371 Y CA -0.962 57.427 58.100 0.481 0.000 1.284 371 Y CB 0.856 39.464 38.460 0.246 0.000 1.104 371 Y HN 0.168 nan 8.280 nan 0.000 0.481 372 C N 2.880 122.503 119.300 0.539 0.000 2.341 372 C HA 0.929 5.390 4.460 0.003 0.000 0.338 372 C C 0.423 175.643 174.990 0.382 0.000 1.257 372 C CA -0.521 58.724 59.018 0.378 0.000 1.883 372 C CB 0.013 27.885 27.740 0.220 0.000 2.334 372 C HN 0.879 nan 8.230 nan 0.000 0.524 373 A N 4.707 127.702 122.820 0.292 0.000 2.498 373 A HA 0.963 5.284 4.320 0.003 0.000 0.298 373 A C -2.903 174.788 177.584 0.177 0.000 1.075 373 A CA -1.256 50.934 52.037 0.256 0.000 0.714 373 A CB 1.339 20.494 19.000 0.258 0.000 1.299 373 A HN 0.634 nan 8.150 nan 0.000 0.407 374 P HA 0.495 nan 4.420 nan 0.000 0.276 374 P C -0.964 176.402 177.300 0.110 0.000 1.244 374 P CA -0.176 62.985 63.100 0.102 0.000 0.801 374 P CB 0.832 32.579 31.700 0.078 0.000 1.006 375 L N 0.151 121.416 121.223 0.070 0.000 2.325 375 L HA 0.508 4.849 4.340 0.003 0.000 0.278 375 L C 1.250 178.123 176.870 0.005 0.000 1.023 375 L CA -0.946 53.922 54.840 0.047 0.000 0.811 375 L CB 1.098 43.136 42.059 -0.034 0.000 1.249 375 L HN 0.407 nan 8.230 nan 0.000 0.431 376 E N 1.578 121.783 120.200 0.008 0.000 2.404 376 E HA 0.536 4.888 4.350 0.003 0.000 0.261 376 E C 0.450 177.018 176.600 -0.052 0.000 1.074 376 E CA 0.244 56.639 56.400 -0.009 0.000 0.917 376 E CB 0.801 30.508 29.700 0.010 0.000 0.965 376 E HN 1.050 nan 8.360 nan 0.000 0.433 377 G N 1.316 110.095 108.800 -0.035 0.000 2.663 377 G HA2 -0.078 3.884 3.960 0.003 0.000 0.686 377 G HA3 -0.078 3.884 3.960 0.003 0.000 0.686 377 G C -1.138 173.737 174.900 -0.042 0.000 1.288 377 G CA -0.041 45.033 45.100 -0.043 0.000 0.836 377 G HN 0.814 nan 8.290 nan 0.000 0.584 378 P HA -0.051 nan 4.420 nan 0.000 0.222 378 P C 1.415 178.689 177.300 -0.044 0.000 1.147 378 P CA 0.973 64.052 63.100 -0.034 0.000 0.790 378 P CB 0.073 31.754 31.700 -0.032 0.000 0.780 379 R N -0.368 120.095 120.500 -0.062 0.000 2.276 379 R HA 0.184 4.526 4.340 0.003 0.000 0.196 379 R C 1.343 177.601 176.300 -0.070 0.000 0.961 379 R CA 0.257 56.316 56.100 -0.069 0.000 1.024 379 R CB -0.090 30.159 30.300 -0.085 0.000 0.940 379 R HN 0.167 nan 8.270 nan 0.000 0.480 380 G N 0.440 109.197 108.800 -0.072 0.000 2.356 380 G HA2 0.500 4.461 3.960 0.003 0.000 0.298 380 G HA3 0.500 4.461 3.960 0.003 0.000 0.298 380 G C -0.605 174.283 174.900 -0.019 0.000 1.145 380 G CA -0.511 44.552 45.100 -0.063 0.000 0.850 380 G HN 0.204 nan 8.290 nan 0.000 0.487 381 A N 1.906 124.727 122.820 0.003 0.000 2.371 381 A HA 0.611 4.933 4.320 0.003 0.000 0.257 381 A C 1.082 178.685 177.584 0.033 0.000 1.089 381 A CA 0.081 52.132 52.037 0.023 0.000 0.794 381 A CB 0.245 19.270 19.000 0.041 0.000 1.029 381 A HN 1.568 nan 8.150 nan 0.000 0.488 382 S N 1.303 117.021 115.700 0.030 0.000 2.600 382 S HA 0.413 4.885 4.470 0.003 0.000 0.265 382 S C 1.292 175.922 174.600 0.050 0.000 1.325 382 S CA -0.103 58.118 58.200 0.035 0.000 1.002 382 S CB 0.994 64.206 63.200 0.021 0.000 0.921 382 S HN 1.612 nan 8.310 nan 0.000 0.554 383 A N 1.797 124.653 122.820 0.059 0.000 1.972 383 A HA 0.125 4.446 4.320 0.003 0.000 0.219 383 A C 2.177 179.780 177.584 0.033 0.000 1.169 383 A CA 1.608 53.687 52.037 0.070 0.000 0.635 383 A CB -1.741 17.310 19.000 0.086 0.000 0.810 383 A HN 1.148 nan 8.150 nan 0.000 0.446 384 G N -1.032 107.775 108.800 0.010 0.000 2.422 384 G HA2 -0.200 3.762 3.960 0.003 0.000 0.218 384 G HA3 -0.200 3.762 3.960 0.003 0.000 0.218 384 G C 1.579 176.464 174.900 -0.025 0.000 1.140 384 G CA 0.917 46.006 45.100 -0.017 0.000 0.775 384 G HN 0.636 nan 8.290 nan 0.000 0.545 385 Q N -0.402 119.399 119.800 0.002 0.000 2.119 385 Q HA 0.080 4.422 4.340 0.003 0.000 0.201 385 Q C 2.623 178.667 176.000 0.073 0.000 0.972 385 Q CA 0.668 56.482 55.803 0.018 0.000 0.847 385 Q CB -0.173 28.592 28.738 0.046 0.000 0.903 385 Q HN 0.453 nan 8.270 nan 0.000 0.433 386 L N -0.153 121.112 121.223 0.070 0.000 2.005 386 L HA -0.124 4.218 4.340 0.003 0.000 0.207 386 L C 2.506 179.377 176.870 0.002 0.000 1.072 386 L CA 0.986 55.870 54.840 0.074 0.000 0.744 386 L CB -0.695 41.394 42.059 0.050 0.000 0.895 386 L HN 0.186 nan 8.230 nan 0.000 0.433 387 A N 0.907 123.704 122.820 -0.039 0.000 2.019 387 A HA -0.226 4.096 4.320 0.003 0.000 0.219 387 A C 2.147 179.656 177.584 -0.125 0.000 1.164 387 A CA 1.698 53.683 52.037 -0.087 0.000 0.644 387 A CB -0.605 18.358 19.000 -0.062 0.000 0.805 387 A HN 0.671 nan 8.150 nan 0.000 0.449 388 E N -0.942 119.157 120.200 -0.168 0.000 2.265 388 E HA -0.222 4.130 4.350 0.003 0.000 0.196 388 E C 1.127 177.517 176.600 -0.350 0.000 0.996 388 E CA 1.282 57.522 56.400 -0.267 0.000 0.832 388 E CB -0.517 28.986 29.700 -0.329 0.000 0.756 388 E HN 0.763 nan 8.360 nan 0.000 0.491 389 H N -0.028 118.974 119.070 -0.113 0.000 2.539 389 H HA 0.309 4.866 4.556 0.003 0.000 0.269 389 H C 0.460 175.680 175.328 -0.181 0.000 0.980 389 H CA 0.304 56.275 56.048 -0.128 0.000 1.152 389 H CB 0.357 30.039 29.762 -0.134 0.000 1.407 389 H HN 0.161 nan 8.280 nan 0.000 0.564 390 L N -1.069 120.073 121.223 -0.134 0.000 2.256 390 L HA 0.271 4.613 4.340 0.003 0.000 0.261 390 L C 1.091 177.894 176.870 -0.111 0.000 1.022 390 L CA -0.657 54.057 54.840 -0.210 0.000 0.828 390 L CB 2.286 44.092 42.059 -0.422 0.000 1.374 390 L HN -0.263 nan 8.230 nan 0.000 0.436 391 V N -1.205 118.671 119.914 -0.064 0.000 2.627 391 V HA 0.000 4.122 4.120 0.003 0.000 0.239 391 V C 1.239 177.327 176.094 -0.009 0.000 1.077 391 V CA 0.972 63.260 62.300 -0.021 0.000 1.103 391 V CB 0.815 32.645 31.823 0.011 0.000 0.802 391 V HN 0.783 nan 8.190 nan 0.000 0.482 392 S N 0.818 116.536 115.700 0.029 0.000 2.583 392 S HA 0.518 4.990 4.470 0.003 0.000 0.239 392 S C 0.578 175.194 174.600 0.027 0.000 0.966 392 S CA 0.102 58.323 58.200 0.035 0.000 0.973 392 S CB 0.183 63.424 63.200 0.067 0.000 0.794 392 S HN 0.469 nan 8.310 nan 0.000 0.463 393 A N 2.204 125.029 122.820 0.009 0.000 2.440 393 A HA 0.443 4.765 4.320 0.003 0.000 0.251 393 A C 0.447 178.006 177.584 -0.041 0.000 1.089 393 A CA -0.384 51.671 52.037 0.030 0.000 0.779 393 A CB 0.257 19.253 19.000 -0.008 0.000 1.022 393 A HN 0.481 nan 8.150 nan 0.000 0.492 394 R N 1.494 121.951 120.500 -0.072 0.000 2.441 394 R HA 0.373 4.714 4.340 0.003 0.000 0.284 394 R C -0.453 175.725 176.300 -0.203 0.000 1.070 394 R CA -0.003 55.965 56.100 -0.220 0.000 1.047 394 R CB 0.699 30.829 30.300 -0.283 0.000 1.016 394 R HN 0.795 nan 8.270 nan 0.000 0.477 395 Q N 2.104 121.662 119.800 -0.404 0.000 2.353 395 Q HA 0.424 4.766 4.340 0.003 0.000 0.268 395 Q C -1.178 174.501 176.000 -0.536 0.000 1.045 395 Q CA -0.487 55.160 55.803 -0.261 0.000 0.811 395 Q CB 1.887 30.545 28.738 -0.133 0.000 1.305 395 Q HN 0.372 nan 8.270 nan 0.000 0.447 396 F N -0.784 119.216 119.950 0.082 0.000 2.631 396 F HA 0.238 4.767 4.527 0.004 0.000 0.328 396 F C 1.381 177.225 175.800 0.073 0.000 1.067 396 F CA -0.687 57.364 58.000 0.086 0.000 0.969 396 F CB 1.558 40.633 39.000 0.124 0.000 1.332 396 F HN 0.602 nan 8.300 nan 0.000 0.490 397 S N -1.072 114.788 115.700 0.268 0.000 2.428 397 S HA 0.051 4.522 4.470 0.003 0.000 0.230 397 S C -0.221 174.466 174.600 0.145 0.000 1.014 397 S CA 1.104 59.398 58.200 0.156 0.000 0.957 397 S CB -0.680 62.591 63.200 0.119 0.000 0.784 397 S HN 0.743 nan 8.310 nan 0.000 0.499 398 D N -1.606 118.902 120.400 0.180 0.000 2.671 398 D HA 0.336 4.978 4.640 0.003 0.000 0.273 398 D C 0.534 176.931 176.300 0.162 0.000 1.264 398 D CA -0.742 53.340 54.000 0.137 0.000 0.788 398 D CB 0.922 41.756 40.800 0.057 0.000 1.324 398 D HN -0.159 nan 8.370 nan 0.000 0.424 399 V N 0.087 120.102 119.914 0.169 0.000 2.358 399 V HA -0.183 3.939 4.120 0.003 0.000 0.246 399 V C 2.384 178.574 176.094 0.160 0.000 1.047 399 V CA 2.328 64.744 62.300 0.193 0.000 1.035 399 V CB -0.778 31.213 31.823 0.281 0.000 0.658 399 V HN 0.770 nan 8.190 nan 0.000 0.452 400 E N 0.037 120.318 120.200 0.136 0.000 2.097 400 E HA -0.254 4.097 4.350 0.003 0.000 0.196 400 E C 2.192 178.888 176.600 0.160 0.000 1.000 400 E CA 2.041 58.557 56.400 0.193 0.000 0.804 400 E CB -0.141 29.634 29.700 0.124 0.000 0.740 400 E HN 0.632 nan 8.360 nan 0.000 0.454 401 T N 0.544 115.140 114.554 0.071 0.000 2.746 401 T HA -0.136 4.215 4.350 0.003 0.000 0.267 401 T C 1.855 176.386 174.700 -0.281 0.000 1.039 401 T CA 1.291 63.387 62.100 -0.006 0.000 1.142 401 T CB -0.357 68.574 68.868 0.105 0.000 0.866 401 T HN 0.362 nan 8.240 nan 0.000 0.444 402 A N 0.813 123.396 122.820 -0.396 0.000 1.883 402 A HA -0.153 4.168 4.320 0.003 0.000 0.217 402 A C 2.071 179.366 177.584 -0.482 0.000 1.186 402 A CA 1.863 53.366 52.037 -0.890 0.000 0.624 402 A CB -1.242 17.633 19.000 -0.208 0.000 0.822 402 A HN 0.717 nan 8.150 nan 0.000 0.444 403 W N 0.723 121.828 121.300 -0.325 0.000 2.355 403 W HA -0.150 4.512 4.660 0.003 0.000 0.309 403 W C 2.301 178.658 176.519 -0.271 0.000 1.206 403 W CA 1.859 59.040 57.345 -0.273 0.000 1.284 403 W CB -0.312 29.052 29.460 -0.160 0.000 1.145 403 W HN 0.244 nan 8.180 nan 0.000 0.502 404 R N -0.236 119.948 120.500 -0.526 0.000 2.096 404 R HA -0.217 4.125 4.340 0.003 0.000 0.235 404 R C 2.192 178.190 176.300 -0.503 0.000 1.127 404 R CA 1.830 57.522 56.100 -0.679 0.000 0.968 404 R CB -0.611 29.485 30.300 -0.342 0.000 0.861 404 R HN 0.223 nan 8.270 nan 0.000 0.440 405 Q N 0.607 120.171 119.800 -0.393 0.000 2.079 405 Q HA -0.054 4.288 4.340 0.003 0.000 0.200 405 Q C 1.934 177.783 176.000 -0.252 0.000 0.974 405 Q CA 1.883 57.563 55.803 -0.205 0.000 0.840 405 Q CB -0.223 28.486 28.738 -0.049 0.000 0.898 405 Q HN 0.307 nan 8.270 nan 0.000 0.430 406 A N 0.225 122.679 122.820 -0.610 0.000 1.908 406 A HA -0.210 4.112 4.320 0.003 0.000 0.218 406 A C 1.970 179.256 177.584 -0.496 0.000 1.181 406 A CA 1.981 53.493 52.037 -0.875 0.000 0.627 406 A CB -0.579 17.714 19.000 -1.177 0.000 0.818 406 A HN 0.446 nan 8.150 nan 0.000 0.445 407 M N -1.258 118.008 119.600 -0.557 0.000 2.200 407 M HA -0.106 4.376 4.480 0.003 0.000 0.265 407 M C 2.227 178.351 176.300 -0.292 0.000 1.066 407 M CA 1.758 56.789 55.300 -0.449 0.000 1.127 407 M CB -1.308 30.901 32.600 -0.651 0.000 1.379 407 M HN 0.638 nan 8.290 nan 0.000 0.420 408 Q N 0.903 120.540 119.800 -0.271 0.000 2.079 408 Q HA -0.167 4.175 4.340 0.003 0.000 0.200 408 Q C 1.357 177.303 176.000 -0.089 0.000 0.974 408 Q CA 1.719 57.431 55.803 -0.152 0.000 0.840 408 Q CB 0.095 28.765 28.738 -0.114 0.000 0.898 408 Q HN 0.369 nan 8.270 nan 0.000 0.430 409 D N 0.235 120.595 120.400 -0.067 0.000 2.224 409 D HA 0.011 4.652 4.640 0.003 0.000 0.205 409 D C -0.070 176.217 176.300 -0.022 0.000 0.965 409 D CA 0.915 54.919 54.000 0.006 0.000 0.852 409 D CB -0.356 40.515 40.800 0.119 0.000 0.947 409 D HN 0.360 nan 8.370 nan 0.000 0.494 410 A N 1.377 124.151 122.820 -0.077 0.000 2.488 410 A HA 0.080 4.402 4.320 0.003 0.000 0.249 410 A C 0.330 177.885 177.584 -0.049 0.000 1.083 410 A CA -0.094 51.901 52.037 -0.070 0.000 0.768 410 A CB 0.326 19.260 19.000 -0.109 0.000 1.017 410 A HN -0.080 nan 8.150 nan 0.000 0.496 411 D N 1.283 121.665 120.400 -0.031 0.000 2.383 411 D HA 0.213 4.854 4.640 0.003 0.000 0.248 411 D C 1.745 178.027 176.300 -0.029 0.000 1.170 411 D CA 0.792 54.777 54.000 -0.025 0.000 0.977 411 D CB 0.919 41.711 40.800 -0.015 0.000 1.120 411 D HN 0.682 nan 8.370 nan 0.000 0.481 412 T N -1.753 112.787 114.554 -0.024 0.000 2.881 412 T HA -0.222 4.130 4.350 0.003 0.000 0.270 412 T C 1.381 176.069 174.700 -0.020 0.000 1.068 412 T CA 1.018 63.105 62.100 -0.022 0.000 1.131 412 T CB -0.067 68.791 68.868 -0.017 0.000 0.871 412 T HN 0.451 nan 8.240 nan 0.000 0.479 413 Q N 0.855 120.644 119.800 -0.017 0.000 2.403 413 Q HA 0.107 4.449 4.340 0.003 0.000 0.203 413 Q C -0.398 175.591 176.000 -0.019 0.000 0.932 413 Q CA 0.166 55.960 55.803 -0.015 0.000 0.945 413 Q CB -0.202 28.529 28.738 -0.011 0.000 1.045 413 Q HN 0.427 nan 8.270 nan 0.000 0.511 414 D N 1.232 121.617 120.400 -0.026 0.000 2.377 414 D HA 0.336 4.977 4.640 0.003 0.000 0.245 414 D C -0.551 175.724 176.300 -0.041 0.000 1.196 414 D CA -0.379 53.601 54.000 -0.033 0.000 0.962 414 D CB 1.535 42.312 40.800 -0.039 0.000 1.127 414 D HN -0.139 nan 8.370 nan 0.000 0.471 415 V N 0.953 120.837 119.914 -0.049 0.000 2.540 415 V HA 0.344 4.466 4.120 0.003 0.000 0.302 415 V C -0.180 175.865 176.094 -0.081 0.000 1.035 415 V CA -0.825 61.439 62.300 -0.060 0.000 0.873 415 V CB 1.979 33.772 31.823 -0.050 0.000 0.992 415 V HN 0.218 nan 8.190 nan 0.000 0.428 416 V N 5.968 125.830 119.914 -0.086 0.000 2.384 416 V HA 0.538 4.660 4.120 0.003 0.000 0.287 416 V C -0.441 175.600 176.094 -0.087 0.000 1.020 416 V CA -0.493 61.748 62.300 -0.098 0.000 0.850 416 V CB 1.643 33.414 31.823 -0.087 0.000 0.987 416 V HN 0.735 nan 8.190 nan 0.000 0.436 417 I N 5.866 126.378 120.570 -0.097 0.000 2.406 417 I HA 0.592 4.763 4.170 0.003 0.000 0.290 417 I C -0.533 175.547 176.117 -0.061 0.000 0.999 417 I CA -0.127 61.114 61.300 -0.100 0.000 1.124 417 I CB 1.791 39.733 38.000 -0.097 0.000 1.289 417 I HN 0.360 nan 8.210 nan 0.000 0.441 418 V N 7.781 127.654 119.914 -0.069 0.000 2.370 418 V HA 0.605 4.727 4.120 0.003 0.000 0.283 418 V C -0.047 176.021 176.094 -0.043 0.000 1.023 418 V CA -0.192 62.081 62.300 -0.045 0.000 0.857 418 V CB 0.691 32.448 31.823 -0.110 0.000 0.985 418 V HN 1.049 nan 8.190 nan 0.000 0.443 419 C N 1.725 121.036 119.300 0.017 0.000 3.314 419 C HA 0.989 5.451 4.460 0.003 0.000 0.344 419 C C 1.001 176.042 174.990 0.086 0.000 1.461 419 C CA 0.097 59.135 59.018 0.033 0.000 1.249 419 C CB 1.135 28.907 27.740 0.054 0.000 1.632 419 C HN 1.544 nan 8.230 nan 0.000 0.452 420 G N 0.037 108.899 108.800 0.103 0.000 2.352 420 G HA2 0.264 4.225 3.960 0.003 0.000 0.204 420 G HA3 0.264 4.225 3.960 0.003 0.000 0.204 420 G C 0.041 175.041 174.900 0.167 0.000 1.004 420 G CA 0.873 46.060 45.100 0.145 0.000 0.648 420 G HN 2.393 nan 8.290 nan 0.000 0.491 421 S N -1.953 113.826 115.700 0.131 0.000 2.586 421 S HA 0.563 5.035 4.470 0.003 0.000 0.277 421 S C 0.350 174.996 174.600 0.077 0.000 1.131 421 S CA 0.173 58.469 58.200 0.160 0.000 0.848 421 S CB 0.171 63.464 63.200 0.156 0.000 1.091 421 S HN 0.500 nan 8.310 nan 0.000 0.453 422 F N 2.354 122.267 119.950 -0.062 0.000 2.154 422 F HA -0.104 4.425 4.527 0.002 0.000 0.301 422 F C 2.458 178.099 175.800 -0.265 0.000 1.087 422 F CA 2.051 59.940 58.000 -0.185 0.000 1.274 422 F CB -0.277 38.540 39.000 -0.304 0.000 1.009 422 F HN 0.709 nan 8.300 nan 0.000 0.485 423 H N -1.260 117.794 119.070 -0.027 0.000 2.387 423 H HA -0.093 4.465 4.556 0.003 0.000 0.299 423 H C 2.226 177.260 175.328 -0.490 0.000 1.090 423 H CA 1.874 57.759 56.048 -0.271 0.000 1.332 423 H CB -0.809 28.802 29.762 -0.251 0.000 1.386 423 H HN 0.218 nan 8.280 nan 0.000 0.516 424 T N 0.854 115.328 114.554 -0.134 0.000 2.737 424 T HA -0.083 4.269 4.350 0.003 0.000 0.265 424 T C 2.480 177.102 174.700 -0.129 0.000 1.038 424 T CA 1.165 63.200 62.100 -0.108 0.000 1.144 424 T CB -0.445 68.426 68.868 0.005 0.000 0.866 424 T HN 0.066 nan 8.240 nan 0.000 0.434 425 V N 1.856 121.682 119.914 -0.146 0.000 2.295 425 V HA -0.177 3.945 4.120 0.003 0.000 0.246 425 V C 2.933 178.925 176.094 -0.171 0.000 1.049 425 V CA 1.731 63.923 62.300 -0.180 0.000 1.024 425 V CB -1.269 30.421 31.823 -0.222 0.000 0.648 425 V HN 0.536 nan 8.190 nan 0.000 0.447 426 A N -0.883 121.848 122.820 -0.148 0.000 1.908 426 A HA -0.273 4.049 4.320 0.003 0.000 0.218 426 A C 2.068 179.647 177.584 -0.008 0.000 1.181 426 A CA 2.052 54.042 52.037 -0.078 0.000 0.627 426 A CB -0.783 18.192 19.000 -0.042 0.000 0.818 426 A HN 0.662 nan 8.150 nan 0.000 0.445 427 H N -0.562 118.475 119.070 -0.056 0.000 2.353 427 H HA -0.071 4.487 4.556 0.002 0.000 0.300 427 H C 2.211 177.426 175.328 -0.189 0.000 1.090 427 H CA 1.612 57.617 56.048 -0.073 0.000 1.327 427 H CB -0.745 29.006 29.762 -0.019 0.000 1.383 427 H HN 0.283 nan 8.280 nan 0.000 0.508 428 V N 0.592 120.403 119.914 -0.172 0.000 2.453 428 V HA -0.205 3.916 4.120 0.003 0.000 0.247 428 V C 2.521 178.319 176.094 -0.493 0.000 1.048 428 V CA 1.328 63.314 62.300 -0.523 0.000 1.049 428 V CB -0.473 30.895 31.823 -0.759 0.000 0.672 428 V HN 0.316 nan 8.190 nan 0.000 0.457 429 M N -0.049 119.371 119.600 -0.300 0.000 2.159 429 M HA -0.129 4.352 4.480 0.003 0.000 0.263 429 M C 2.365 178.535 176.300 -0.216 0.000 1.063 429 M CA 2.005 57.165 55.300 -0.234 0.000 1.110 429 M CB -0.509 32.005 32.600 -0.142 0.000 1.374 429 M HN 0.407 nan 8.290 nan 0.000 0.411 430 A N 0.388 123.101 122.820 -0.179 0.000 1.898 430 A HA -0.030 4.292 4.320 0.003 0.000 0.216 430 A C 2.366 179.698 177.584 -0.421 0.000 1.181 430 A CA 1.811 53.731 52.037 -0.194 0.000 0.620 430 A CB -0.908 18.052 19.000 -0.066 0.000 0.819 430 A HN 0.481 nan 8.150 nan 0.000 0.442 431 A N -0.394 122.216 122.820 -0.349 0.000 1.933 431 A HA -0.028 4.293 4.320 0.003 0.000 0.218 431 A C 2.028 179.385 177.584 -0.378 0.000 1.175 431 A CA 1.494 53.333 52.037 -0.329 0.000 0.628 431 A CB -0.545 18.354 19.000 -0.168 0.000 0.814 431 A HN 0.464 nan 8.150 nan 0.000 0.444 432 L N -1.497 119.507 121.223 -0.366 0.000 2.554 432 L HA 0.001 4.343 4.340 0.003 0.000 0.226 432 L C 0.207 177.044 176.870 -0.055 0.000 1.137 432 L CA 0.163 54.906 54.840 -0.163 0.000 0.863 432 L CB -0.483 41.460 42.059 -0.193 0.000 0.985 432 L HN 0.554 nan 8.230 nan 0.000 0.451 433 H N -0.962 118.091 119.070 -0.028 0.000 2.791 433 H HA -0.147 4.410 4.556 0.002 0.000 0.302 433 H C 0.486 175.807 175.328 -0.012 0.000 1.198 433 H CA 0.328 56.371 56.048 -0.007 0.000 1.145 433 H CB -1.970 27.798 29.762 0.010 0.000 1.385 433 H HN 0.284 nan 8.280 nan 0.000 0.409 434 L N 0.000 121.228 121.223 0.008 0.000 2.949 434 L HA 0.000 4.342 4.340 0.003 0.000 0.249 434 L CA 0.000 54.842 54.840 0.004 0.000 0.813 434 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 434 L HN 0.000 nan 8.230 nan 0.000 0.502