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 1sj9_1_F DATA FIRST_RESID 6004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 6004 S HA 0.000 nan 4.470 nan 0.000 0.327 6004 S C 0.000 174.632 174.600 0.053 0.000 1.055 6004 S CA 0.000 58.222 58.200 0.036 0.000 1.107 6004 S CB 0.000 63.213 63.200 0.021 0.000 0.593 6005 D N 1.994 122.424 120.400 0.050 0.000 2.224 6005 D HA 0.119 4.757 4.640 -0.003 0.000 0.205 6005 D C 0.808 177.161 176.300 0.089 0.000 0.965 6005 D CA 1.441 55.478 54.000 0.060 0.000 0.852 6005 D CB 0.254 41.081 40.800 0.045 0.000 0.947 6005 D HN 0.477 nan 8.370 nan 0.000 0.494 6006 V N -1.676 118.297 119.914 0.097 0.000 2.547 6006 V HA 0.337 4.455 4.120 -0.003 0.000 0.299 6006 V C 0.894 177.097 176.094 0.183 0.000 1.040 6006 V CA -0.965 61.422 62.300 0.144 0.000 0.913 6006 V CB 1.634 33.529 31.823 0.119 0.000 0.992 6006 V HN -0.045 nan 8.190 nan 0.000 0.449 6007 F N 2.585 122.594 119.950 0.099 0.000 2.074 6007 F HA 0.050 4.576 4.527 -0.003 0.000 0.293 6007 F C 2.104 177.929 175.800 0.043 0.000 1.116 6007 F CA 2.320 60.344 58.000 0.040 0.000 1.212 6007 F CB -0.058 38.930 39.000 -0.021 0.000 0.998 6007 F HN 0.811 nan 8.300 nan 0.000 0.471 6008 H N -0.404 118.802 119.070 0.227 0.000 2.317 6008 H HA -0.004 4.549 4.556 -0.004 0.000 0.304 6008 H C 1.952 177.469 175.328 0.314 0.000 1.067 6008 H CA 1.722 57.919 56.048 0.248 0.000 1.352 6008 H CB -0.544 29.536 29.762 0.531 0.000 1.398 6008 H HN 0.161 nan 8.280 nan 0.000 0.510 6009 L N -0.342 121.088 121.223 0.346 0.000 2.046 6009 L HA 0.054 4.393 4.340 -0.003 0.000 0.208 6009 L C 1.419 178.375 176.870 0.143 0.000 1.077 6009 L CA 1.664 56.651 54.840 0.246 0.000 0.747 6009 L CB -0.822 41.282 42.059 0.076 0.000 0.896 6009 L HN 0.590 nan 8.230 nan 0.000 0.432 6010 G N -0.342 108.526 108.800 0.112 0.000 2.326 6010 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.286 6010 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.286 6010 G C -0.254 174.628 174.900 -0.030 0.000 1.096 6010 G CA 0.303 45.435 45.100 0.054 0.000 1.003 6010 G HN 0.226 nan 8.290 nan 0.000 0.503 6011 L N -1.088 120.136 121.223 0.002 0.000 2.250 6011 L HA 0.969 5.308 4.340 -0.003 0.000 0.252 6011 L C 0.341 177.214 176.870 0.005 0.000 1.054 6011 L CA -0.896 53.935 54.840 -0.014 0.000 0.856 6011 L CB 2.332 44.383 42.059 -0.013 0.000 1.443 6011 L HN 0.267 nan 8.230 nan 0.000 0.427 6012 T N -1.775 112.777 114.554 -0.003 0.000 2.906 6012 T HA 0.302 4.650 4.350 -0.003 0.000 0.295 6012 T C 0.622 175.322 174.700 0.001 0.000 1.075 6012 T CA -0.609 61.494 62.100 0.005 0.000 1.005 6012 T CB 1.483 70.353 68.868 0.002 0.000 1.136 6012 T HN 0.489 nan 8.240 nan 0.000 0.498 6013 K N 2.144 122.548 120.400 0.007 0.000 2.077 6013 K HA -0.180 4.138 4.320 -0.003 0.000 0.213 6013 K C 2.056 178.653 176.600 -0.005 0.000 1.051 6013 K CA 2.250 58.539 56.287 0.003 0.000 0.929 6013 K CB -0.569 31.935 32.500 0.007 0.000 0.715 6013 K HN 0.790 nan 8.250 nan 0.000 0.451 6014 N N 0.799 119.495 118.700 -0.007 0.000 2.223 6014 N HA -0.195 4.544 4.740 -0.003 0.000 0.185 6014 N C 1.038 176.537 175.510 -0.019 0.000 1.016 6014 N CA 1.561 54.604 53.050 -0.012 0.000 0.863 6014 N CB -0.418 38.061 38.487 -0.012 0.000 0.983 6014 N HN 0.085 nan 8.380 nan 0.000 0.429 6015 D N 0.455 120.842 120.400 -0.022 0.000 2.182 6015 D HA -0.071 4.567 4.640 -0.003 0.000 0.201 6015 D C 1.818 178.101 176.300 -0.028 0.000 0.986 6015 D CA 0.590 54.571 54.000 -0.031 0.000 0.847 6015 D CB -0.064 40.715 40.800 -0.035 0.000 0.942 6015 D HN 0.167 nan 8.370 nan 0.000 0.467 6016 L N 0.342 121.552 121.223 -0.021 0.000 2.240 6016 L HA 0.025 4.363 4.340 -0.003 0.000 0.211 6016 L C 0.353 177.210 176.870 -0.022 0.000 1.106 6016 L CA 0.926 55.753 54.840 -0.022 0.000 0.793 6016 L CB -0.233 41.812 42.059 -0.022 0.000 0.927 6016 L HN 0.096 nan 8.230 nan 0.000 0.446 6017 Q N -0.610 119.178 119.800 -0.020 0.000 2.459 6017 Q HA -0.251 4.087 4.340 -0.003 0.000 0.314 6017 Q C 1.097 177.086 176.000 -0.018 0.000 1.432 6017 Q CA 0.460 56.252 55.803 -0.018 0.000 0.823 6017 Q CB -2.477 26.249 28.738 -0.020 0.000 1.124 6017 Q HN 0.627 nan 8.270 nan 0.000 0.392 6018 G N -1.194 107.596 108.800 -0.017 0.000 2.257 6018 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.267 6018 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.267 6018 G C 0.465 175.351 174.900 -0.025 0.000 0.984 6018 G CA 0.472 45.562 45.100 -0.017 0.000 0.626 6018 G HN 1.430 nan 8.290 nan 0.000 0.540 6019 A N -0.465 122.337 122.820 -0.030 0.000 2.561 6019 A HA 0.513 4.831 4.320 -0.003 0.000 0.234 6019 A C 0.782 178.331 177.584 -0.059 0.000 1.055 6019 A CA 1.811 53.822 52.037 -0.043 0.000 0.756 6019 A CB 0.262 19.236 19.000 -0.044 0.000 0.986 6019 A HN 0.773 nan 8.150 nan 0.000 0.505 6020 Q N 0.190 119.945 119.800 -0.074 0.000 2.074 6020 Q HA 0.571 4.909 4.340 -0.003 0.000 0.265 6020 Q C -1.107 174.807 176.000 -0.144 0.000 0.855 6020 Q CA 0.101 55.848 55.803 -0.093 0.000 1.083 6020 Q CB 0.561 29.266 28.738 -0.056 0.000 1.260 6020 Q HN 0.699 nan 8.270 nan 0.000 0.427 6021 L N 0.053 121.168 121.223 -0.180 0.000 2.549 6021 L HA 0.916 5.254 4.340 -0.003 0.000 0.259 6021 L C -2.066 174.657 176.870 -0.244 0.000 0.934 6021 L CA -0.578 54.127 54.840 -0.225 0.000 0.865 6021 L CB 1.752 43.734 42.059 -0.128 0.000 1.352 6021 L HN 0.083 nan 8.230 nan 0.000 0.410 6022 A N 4.155 126.770 122.820 -0.342 0.000 2.515 6022 A HA 0.827 5.145 4.320 -0.003 0.000 0.298 6022 A C -1.592 175.922 177.584 -0.118 0.000 1.059 6022 A CA -0.469 51.429 52.037 -0.232 0.000 0.698 6022 A CB 1.622 20.445 19.000 -0.294 0.000 1.289 6022 A HN 0.458 nan 8.150 nan 0.000 0.404 6023 I N 1.953 122.500 120.570 -0.037 0.000 2.307 6023 I HA 0.311 4.479 4.170 -0.003 0.000 0.289 6023 I C 0.306 176.448 176.117 0.041 0.000 1.021 6023 I CA -0.412 60.891 61.300 0.006 0.000 1.224 6023 I CB 1.417 39.415 38.000 -0.003 0.000 1.376 6023 I HN 0.408 nan 8.210 nan 0.000 0.470 6024 V N 7.476 127.438 119.914 0.080 0.000 2.258 6024 V HA 0.522 4.640 4.120 -0.003 0.000 0.258 6024 V C -2.216 173.918 176.094 0.066 0.000 1.121 6024 V CA -1.332 61.028 62.300 0.099 0.000 0.942 6024 V CB -0.339 31.577 31.823 0.155 0.000 1.170 6024 V HN 0.485 nan 8.190 nan 0.000 0.487 6025 P HA 0.368 nan 4.420 nan 0.000 0.337 6025 P C 0.828 178.159 177.300 0.051 0.000 1.340 6025 P CA 0.531 63.652 63.100 0.036 0.000 0.764 6025 P CB 1.262 32.970 31.700 0.014 0.000 1.718 6026 G N -1.262 107.564 108.800 0.043 0.000 2.828 6026 G HA2 0.122 4.081 3.960 -0.003 0.000 0.201 6026 G HA3 0.122 4.081 3.960 -0.003 0.000 0.201 6026 G C -0.331 174.604 174.900 0.058 0.000 1.102 6026 G CA 0.138 45.271 45.100 0.055 0.000 0.815 6026 G HN 0.578 nan 8.290 nan 0.000 0.590 6027 D N -0.288 120.134 120.400 0.037 0.000 2.350 6027 D HA 0.402 5.040 4.640 -0.003 0.000 0.238 6027 D C -2.054 174.254 176.300 0.013 0.000 0.989 6027 D CA -2.202 51.816 54.000 0.029 0.000 0.921 6027 D CB 1.877 42.689 40.800 0.020 0.000 1.297 6027 D HN -0.005 nan 8.370 nan 0.000 0.490 6028 P HA -0.106 nan 4.420 nan 0.000 0.230 6028 P C 0.529 177.797 177.300 -0.052 0.000 1.158 6028 P CA 0.911 64.011 63.100 -0.000 0.000 0.769 6028 P CB 0.459 32.181 31.700 0.036 0.000 0.807 6029 E N -0.000 120.173 120.200 -0.045 0.000 2.072 6029 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 6029 E C 2.143 178.677 176.600 -0.110 0.000 0.985 6029 E CA 0.731 57.091 56.400 -0.066 0.000 0.801 6029 E CB -0.187 29.489 29.700 -0.040 0.000 0.750 6029 E HN 0.072 nan 8.360 nan 0.000 0.452 6030 R N 0.697 121.143 120.500 -0.090 0.000 2.115 6030 R HA -0.027 4.312 4.340 -0.003 0.000 0.226 6030 R C 2.353 178.558 176.300 -0.159 0.000 1.100 6030 R CA 0.417 56.455 56.100 -0.103 0.000 0.980 6030 R CB -1.053 29.212 30.300 -0.058 0.000 0.875 6030 R HN 0.092 nan 8.270 nan 0.000 0.445 6031 V N 2.283 122.092 119.914 -0.175 0.000 2.546 6031 V HA -0.264 3.855 4.120 -0.003 0.000 0.254 6031 V C 2.069 177.868 176.094 -0.493 0.000 1.076 6031 V CA 2.296 64.450 62.300 -0.242 0.000 1.087 6031 V CB -0.547 31.167 31.823 -0.182 0.000 0.674 6031 V HN 0.517 nan 8.190 nan 0.000 0.470 6032 E N -0.766 119.057 120.200 -0.629 0.000 2.166 6032 E HA -0.078 4.270 4.350 -0.003 0.000 0.192 6032 E C 2.161 178.482 176.600 -0.466 0.000 0.967 6032 E CA 0.098 55.956 56.400 -0.903 0.000 0.840 6032 E CB -0.304 28.850 29.700 -0.911 0.000 0.795 6032 E HN 0.275 nan 8.360 nan 0.000 0.470 6033 K N 1.375 121.602 120.400 -0.288 0.000 2.209 6033 K HA -0.050 4.268 4.320 -0.003 0.000 0.204 6033 K C 1.921 178.438 176.600 -0.139 0.000 1.048 6033 K CA 0.816 57.000 56.287 -0.171 0.000 0.940 6033 K CB -0.078 32.348 32.500 -0.124 0.000 0.729 6033 K HN 0.270 nan 8.250 nan 0.000 0.451 6034 I N 0.282 120.759 120.570 -0.155 0.000 2.277 6034 I HA -0.181 3.987 4.170 -0.003 0.000 0.243 6034 I C 2.132 178.196 176.117 -0.088 0.000 1.094 6034 I CA 0.969 62.208 61.300 -0.102 0.000 1.393 6034 I CB -0.270 37.676 38.000 -0.091 0.000 1.078 6034 I HN 0.009 nan 8.210 nan 0.000 0.417 6035 A N 0.579 123.316 122.820 -0.139 0.000 2.209 6035 A HA 0.110 4.428 4.320 -0.003 0.000 0.212 6035 A C 2.361 179.935 177.584 -0.017 0.000 1.158 6035 A CA 1.218 53.229 52.037 -0.045 0.000 0.742 6035 A CB -0.517 18.479 19.000 -0.006 0.000 0.790 6035 A HN 0.423 nan 8.150 nan 0.000 0.472 6036 A N -0.311 122.464 122.820 -0.075 0.000 1.897 6036 A HA 0.112 4.430 4.320 -0.003 0.000 0.215 6036 A C 1.868 179.448 177.584 -0.005 0.000 1.181 6036 A CA 1.364 53.382 52.037 -0.033 0.000 0.620 6036 A CB -0.396 18.567 19.000 -0.062 0.000 0.821 6036 A HN 0.376 nan 8.150 nan 0.000 0.443 6037 L N -0.221 120.992 121.223 -0.016 0.000 2.027 6037 L HA -0.020 4.318 4.340 -0.003 0.000 0.206 6037 L C 1.561 178.435 176.870 0.006 0.000 1.074 6037 L CA 1.125 55.962 54.840 -0.006 0.000 0.745 6037 L CB -1.028 41.024 42.059 -0.012 0.000 0.898 6037 L HN 0.392 nan 8.230 nan 0.000 0.433 6038 M N 0.025 119.632 119.600 0.011 0.000 2.240 6038 M HA -0.003 4.475 4.480 -0.003 0.000 0.317 6038 M C -0.159 176.161 176.300 0.033 0.000 1.087 6038 M CA -0.022 55.290 55.300 0.021 0.000 1.176 6038 M CB -0.006 32.611 32.600 0.027 0.000 1.439 6038 M HN -0.037 nan 8.290 nan 0.000 0.452 6039 D N 2.652 123.069 120.400 0.027 0.000 2.351 6039 D HA 0.138 4.776 4.640 -0.003 0.000 0.251 6039 D C -0.220 176.102 176.300 0.036 0.000 1.137 6039 D CA 0.167 54.183 54.000 0.028 0.000 0.879 6039 D CB 0.541 41.351 40.800 0.017 0.000 1.181 6039 D HN 0.395 nan 8.370 nan 0.000 0.448 6040 K N 0.819 121.242 120.400 0.039 0.000 3.974 6040 K HA -0.122 4.196 4.320 -0.003 0.000 0.280 6040 K C -2.418 174.216 176.600 0.057 0.000 0.949 6040 K CA 0.075 56.385 56.287 0.038 0.000 0.817 6040 K CB -1.078 31.433 32.500 0.018 0.000 1.535 6040 K HN 0.411 nan 8.250 nan 0.000 0.444 6041 P HA 0.297 nan 4.420 nan 0.000 0.284 6041 P C -0.398 176.959 177.300 0.095 0.000 1.253 6041 P CA -0.392 62.826 63.100 0.196 0.000 0.800 6041 P CB 1.471 33.375 31.700 0.340 0.000 0.961 6042 V N 3.017 122.912 119.914 -0.032 0.000 2.760 6042 V HA 0.304 4.422 4.120 -0.003 0.000 0.309 6042 V C 0.140 175.769 176.094 -0.776 0.000 1.077 6042 V CA -0.885 61.210 62.300 -0.342 0.000 0.910 6042 V CB 2.414 34.118 31.823 -0.199 0.000 1.008 6042 V HN 0.489 nan 8.190 nan 0.000 0.424 6043 K N 3.718 123.376 120.400 -1.237 0.000 2.312 6043 K HA 0.420 4.739 4.320 -0.003 0.000 0.287 6043 K C 0.260 176.466 176.600 -0.657 0.000 1.062 6043 K CA -0.045 55.324 56.287 -1.529 0.000 0.934 6043 K CB 1.001 32.744 32.500 -1.262 0.000 1.027 6043 K HN 0.690 nan 8.250 nan 0.000 0.478 6044 L N 2.160 123.110 121.223 -0.454 0.000 2.221 6044 L HA 0.255 4.593 4.340 -0.003 0.000 0.202 6044 L C 0.906 177.666 176.870 -0.183 0.000 1.074 6044 L CA 0.282 54.983 54.840 -0.231 0.000 0.795 6044 L CB -0.020 41.961 42.059 -0.131 0.000 0.960 6044 L HN 0.684 nan 8.230 nan 0.000 0.458 6045 A N -1.003 121.726 122.820 -0.152 0.000 2.483 6045 A HA 0.595 4.914 4.320 -0.003 0.000 0.294 6045 A C -1.071 176.480 177.584 -0.055 0.000 1.077 6045 A CA 0.019 51.963 52.037 -0.155 0.000 0.633 6045 A CB 1.329 20.194 19.000 -0.224 0.000 1.318 6045 A HN -0.128 nan 8.150 nan 0.000 0.455 6046 S N -0.611 115.033 115.700 -0.093 0.000 2.441 6046 S HA 0.439 4.908 4.470 -0.003 0.000 0.187 6046 S C -0.562 174.092 174.600 0.091 0.000 0.917 6046 S CA -0.428 57.800 58.200 0.047 0.000 1.078 6046 S CB -0.124 63.135 63.200 0.099 0.000 1.379 6046 S HN 0.789 nan 8.310 nan 0.000 0.399 6047 H N 3.320 122.433 119.070 0.072 0.000 2.455 6047 H HA 0.483 5.038 4.556 -0.002 0.000 0.333 6047 H C 1.868 177.164 175.328 -0.053 0.000 1.180 6047 H CA 0.706 56.763 56.048 0.015 0.000 1.738 6047 H CB -0.195 29.583 29.762 0.026 0.000 1.548 6047 H HN 0.536 nan 8.280 nan 0.000 0.642 6048 R N 0.024 120.515 120.500 -0.016 0.000 1.963 6048 R HA 0.036 4.374 4.340 -0.003 0.000 0.193 6048 R C 1.967 178.131 176.300 -0.227 0.000 1.437 6048 R CA 0.472 56.476 56.100 -0.161 0.000 1.176 6048 R CB 0.023 30.182 30.300 -0.236 0.000 0.864 6048 R HN 0.241 nan 8.270 nan 0.000 0.495 6049 E N 0.375 120.273 120.200 -0.504 0.000 2.447 6049 E HA 0.053 4.401 4.350 -0.003 0.000 0.195 6049 E C -0.325 176.176 176.600 -0.163 0.000 1.028 6049 E CA 0.258 56.458 56.400 -0.334 0.000 0.876 6049 E CB 0.344 29.853 29.700 -0.318 0.000 0.885 6049 E HN 0.199 nan 8.360 nan 0.000 0.500 6050 F N 1.509 121.514 119.950 0.091 0.000 2.375 6050 F HA 0.224 4.749 4.527 -0.004 0.000 0.362 6050 F C 0.456 176.311 175.800 0.092 0.000 1.129 6050 F CA -0.577 57.477 58.000 0.090 0.000 1.154 6050 F CB 0.642 39.702 39.000 0.100 0.000 1.205 6050 F HN -0.393 nan 8.300 nan 0.000 0.513 6051 T N 1.704 116.410 114.554 0.254 0.000 2.753 6051 T HA 0.269 4.617 4.350 -0.003 0.000 0.297 6051 T C -0.029 174.835 174.700 0.272 0.000 0.981 6051 T CA -0.910 61.326 62.100 0.227 0.000 0.956 6051 T CB 0.718 69.711 68.868 0.208 0.000 0.936 6051 T HN 0.555 nan 8.240 nan 0.000 0.463 6052 S N 2.702 118.540 115.700 0.230 0.000 2.457 6052 S HA 0.648 5.116 4.470 -0.003 0.000 0.289 6052 S C -1.114 173.639 174.600 0.255 0.000 1.163 6052 S CA -0.966 57.358 58.200 0.206 0.000 1.078 6052 S CB 0.664 63.916 63.200 0.086 0.000 0.987 6052 S HN 0.676 nan 8.310 nan 0.000 0.482 6053 W N 1.425 122.724 121.300 -0.001 0.000 2.864 6053 W HA 0.651 5.309 4.660 -0.004 0.000 0.343 6053 W C 0.165 176.675 176.519 -0.015 0.000 1.109 6053 W CA -0.913 56.427 57.345 -0.008 0.000 1.192 6053 W CB 1.963 31.421 29.460 -0.003 0.000 1.426 6053 W HN 0.753 nan 8.180 nan 0.000 0.529 6054 R N 1.573 122.165 120.500 0.153 0.000 2.740 6054 R HA 0.895 5.233 4.340 -0.003 0.000 0.282 6054 R C -0.631 175.737 176.300 0.114 0.000 0.969 6054 R CA -0.229 55.921 56.100 0.083 0.000 0.918 6054 R CB 1.786 32.084 30.300 -0.004 0.000 1.175 6054 R HN 0.652 nan 8.270 nan 0.000 0.464 6055 A N 2.172 125.041 122.820 0.081 0.000 4.208 6055 A HA 0.572 4.890 4.320 -0.003 0.000 0.243 6055 A C -1.503 176.102 177.584 0.034 0.000 0.946 6055 A CA -0.326 51.755 52.037 0.074 0.000 0.652 6055 A CB 1.258 20.311 19.000 0.089 0.000 1.617 6055 A HN 0.753 nan 8.150 nan 0.000 0.824 6056 E N -0.021 120.195 120.200 0.026 0.000 3.311 6056 E HA 0.267 4.616 4.350 -0.003 0.000 0.384 6056 E C -2.263 174.342 176.600 0.008 0.000 0.981 6056 E CA -0.590 55.817 56.400 0.011 0.000 0.754 6056 E CB 0.510 30.215 29.700 0.007 0.000 1.369 6056 E HN 0.582 nan 8.360 nan 0.000 0.448 6057 L N 4.121 125.344 121.223 0.001 0.000 2.307 6057 L HA 0.388 4.726 4.340 -0.003 0.000 0.282 6057 L C 0.200 177.067 176.870 -0.005 0.000 1.051 6057 L CA 0.787 55.626 54.840 -0.002 0.000 0.804 6057 L CB 0.743 42.798 42.059 -0.007 0.000 1.197 6057 L HN 0.909 nan 8.230 nan 0.000 0.431 6058 D N 4.195 124.593 120.400 -0.004 0.000 2.733 6058 D HA -0.233 4.406 4.640 -0.003 0.000 0.232 6058 D C 1.096 177.393 176.300 -0.005 0.000 1.161 6058 D CA 1.215 55.212 54.000 -0.005 0.000 0.653 6058 D CB -0.518 40.277 40.800 -0.007 0.000 1.052 6058 D HN 1.130 nan 8.370 nan 0.000 0.424 6059 G N -0.389 108.409 108.800 -0.003 0.000 2.157 6059 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.248 6059 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.248 6059 G C 0.181 175.077 174.900 -0.006 0.000 0.979 6059 G CA 0.553 45.651 45.100 -0.004 0.000 0.650 6059 G HN 0.433 nan 8.290 nan 0.000 0.529 6060 K N 0.400 120.795 120.400 -0.008 0.000 2.376 6060 K HA 0.699 5.018 4.320 -0.003 0.000 0.257 6060 K C 0.452 177.045 176.600 -0.012 0.000 0.939 6060 K CA -0.167 56.114 56.287 -0.011 0.000 0.809 6060 K CB 1.928 34.419 32.500 -0.015 0.000 1.121 6060 K HN 0.571 nan 8.250 nan 0.000 0.425 6061 A N 2.655 125.467 122.820 -0.013 0.000 2.545 6061 A HA 0.189 4.507 4.320 -0.003 0.000 0.253 6061 A C -0.148 177.424 177.584 -0.019 0.000 1.074 6061 A CA 0.032 52.062 52.037 -0.013 0.000 0.760 6061 A CB -0.080 18.911 19.000 -0.016 0.000 1.005 6061 A HN 0.417 nan 8.150 nan 0.000 0.506 6062 V N 5.016 124.925 119.914 -0.009 0.000 2.540 6062 V HA 0.381 4.499 4.120 -0.003 0.000 0.302 6062 V C -0.150 175.944 176.094 -0.000 0.000 1.035 6062 V CA -0.665 61.625 62.300 -0.017 0.000 0.873 6062 V CB 1.624 33.441 31.823 -0.010 0.000 0.992 6062 V HN 0.719 nan 8.190 nan 0.000 0.428 6063 I N 4.437 124.995 120.570 -0.021 0.000 2.437 6063 I HA 0.556 4.724 4.170 -0.003 0.000 0.298 6063 I C -0.288 175.839 176.117 0.018 0.000 0.984 6063 I CA -0.668 60.636 61.300 0.007 0.000 1.214 6063 I CB 1.858 39.845 38.000 -0.022 0.000 1.365 6063 I HN 0.249 nan 8.210 nan 0.000 0.469 6064 V N 4.933 124.893 119.914 0.076 0.000 2.482 6064 V HA 0.412 4.530 4.120 -0.003 0.000 0.295 6064 V C -0.516 175.644 176.094 0.111 0.000 1.026 6064 V CA -0.426 61.914 62.300 0.068 0.000 0.856 6064 V CB 2.196 34.045 31.823 0.045 0.000 1.001 6064 V HN 0.956 nan 8.190 nan 0.000 0.424 6065 C N 3.947 123.301 119.300 0.089 0.000 2.888 6065 C HA 0.787 5.245 4.460 -0.003 0.000 0.308 6065 C C 0.337 175.400 174.990 0.120 0.000 1.213 6065 C CA -0.279 58.813 59.018 0.124 0.000 1.461 6065 C CB 1.963 29.769 27.740 0.111 0.000 1.934 6065 C HN 0.887 nan 8.230 nan 0.000 0.474 6066 S N 1.129 116.926 115.700 0.162 0.000 2.586 6066 S HA 0.477 4.945 4.470 -0.003 0.000 0.274 6066 S C 1.217 175.980 174.600 0.272 0.000 1.281 6066 S CA 0.432 58.735 58.200 0.171 0.000 1.035 6066 S CB 1.135 64.427 63.200 0.152 0.000 0.962 6066 S HN 1.046 nan 8.310 nan 0.000 0.512 6067 T N 1.108 115.797 114.554 0.226 0.000 3.018 6067 T HA 0.536 4.884 4.350 -0.003 0.000 0.246 6067 T C 1.070 175.968 174.700 0.329 0.000 1.026 6067 T CA 0.674 62.928 62.100 0.257 0.000 1.081 6067 T CB -0.550 68.388 68.868 0.116 0.000 0.970 6067 T HN 1.596 nan 8.240 nan 0.000 0.475 6068 G N 1.501 110.419 108.800 0.196 0.000 2.655 6068 G HA2 0.040 3.998 3.960 -0.003 0.000 0.680 6068 G HA3 0.040 3.998 3.960 -0.003 0.000 0.680 6068 G C -0.956 173.996 174.900 0.087 0.000 1.302 6068 G CA -0.580 44.591 45.100 0.118 0.000 0.872 6068 G HN 0.423 nan 8.290 nan 0.000 0.540 6069 I N 2.165 122.767 120.570 0.053 0.000 2.395 6069 I HA 0.544 4.712 4.170 -0.003 0.000 0.289 6069 I C 1.307 177.449 176.117 0.041 0.000 1.023 6069 I CA 1.546 62.875 61.300 0.049 0.000 1.350 6069 I CB -0.098 37.913 38.000 0.019 0.000 1.409 6069 I HN 2.321 nan 8.210 nan 0.000 0.507 6070 G N 4.475 113.305 108.800 0.049 0.000 2.733 6070 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.686 6070 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.686 6070 G C 0.688 175.607 174.900 0.031 0.000 1.373 6070 G CA -0.382 44.739 45.100 0.036 0.000 0.838 6070 G HN 0.962 nan 8.290 nan 0.000 0.588 6071 G N 0.888 109.700 108.800 0.019 0.000 2.421 6071 G HA2 0.081 4.039 3.960 -0.003 0.000 0.216 6071 G HA3 0.081 4.039 3.960 -0.003 0.000 0.216 6071 G C 0.469 175.370 174.900 0.003 0.000 1.171 6071 G CA 1.999 47.102 45.100 0.005 0.000 0.775 6071 G HN 0.808 nan 8.290 nan 0.000 0.543 6072 P HA -0.228 nan 4.420 nan 0.000 0.217 6072 P C 2.233 179.549 177.300 0.026 0.000 1.158 6072 P CA 2.626 65.720 63.100 -0.009 0.000 0.887 6072 P CB -0.420 31.275 31.700 -0.008 0.000 0.792 6073 S N -1.192 114.548 115.700 0.067 0.000 2.355 6073 S HA -0.125 4.343 4.470 -0.003 0.000 0.222 6073 S C 2.096 176.780 174.600 0.141 0.000 1.031 6073 S CA 1.863 60.165 58.200 0.169 0.000 0.993 6073 S CB -2.048 61.264 63.200 0.187 0.000 0.859 6073 S HN 0.136 nan 8.310 nan 0.000 0.453 6074 T N 3.505 118.098 114.554 0.066 0.000 2.570 6074 T HA -0.205 4.143 4.350 -0.003 0.000 0.266 6074 T C 2.335 176.976 174.700 -0.097 0.000 1.071 6074 T CA 2.538 64.632 62.100 -0.011 0.000 1.172 6074 T CB -1.122 67.721 68.868 -0.042 0.000 0.864 6074 T HN 0.788 nan 8.240 nan 0.000 0.421 6075 S N 1.319 116.969 115.700 -0.084 0.000 2.428 6075 S HA -0.158 4.310 4.470 -0.003 0.000 0.240 6075 S C 1.995 176.532 174.600 -0.105 0.000 1.036 6075 S CA 1.407 59.554 58.200 -0.088 0.000 1.009 6075 S CB -0.921 62.328 63.200 0.081 0.000 0.803 6075 S HN 0.566 nan 8.310 nan 0.000 0.486 6076 I N 1.711 122.193 120.570 -0.146 0.000 2.339 6076 I HA 0.023 4.191 4.170 -0.003 0.000 0.245 6076 I C 3.059 178.957 176.117 -0.365 0.000 1.096 6076 I CA 0.806 61.960 61.300 -0.243 0.000 1.408 6076 I CB -0.716 37.083 38.000 -0.336 0.000 1.092 6076 I HN 0.400 nan 8.210 nan 0.000 0.423 6077 A N 0.888 123.373 122.820 -0.559 0.000 1.883 6077 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 6077 A C 2.430 179.896 177.584 -0.198 0.000 1.186 6077 A CA 1.960 53.656 52.037 -0.568 0.000 0.624 6077 A CB -1.028 17.681 19.000 -0.485 0.000 0.822 6077 A HN 0.218 nan 8.150 nan 0.000 0.444 6078 V N 0.349 120.150 119.914 -0.189 0.000 2.233 6078 V HA -0.289 3.830 4.120 -0.003 0.000 0.247 6078 V C 2.663 178.676 176.094 -0.135 0.000 1.050 6078 V CA 2.581 64.730 62.300 -0.252 0.000 1.010 6078 V CB -0.945 30.546 31.823 -0.554 0.000 0.637 6078 V HN 0.785 nan 8.190 nan 0.000 0.444 6079 E N 0.872 120.989 120.200 -0.139 0.000 2.058 6079 E HA -0.268 4.080 4.350 -0.003 0.000 0.194 6079 E C 2.079 178.694 176.600 0.025 0.000 0.997 6079 E CA 2.093 58.468 56.400 -0.042 0.000 0.801 6079 E CB -0.439 29.257 29.700 -0.007 0.000 0.746 6079 E HN 0.649 nan 8.360 nan 0.000 0.450 6080 E N -0.357 119.845 120.200 0.004 0.000 2.204 6080 E HA -0.110 4.238 4.350 -0.003 0.000 0.195 6080 E C 2.105 178.739 176.600 0.057 0.000 0.990 6080 E CA 0.884 57.307 56.400 0.038 0.000 0.821 6080 E CB -0.078 29.635 29.700 0.021 0.000 0.750 6080 E HN 0.334 nan 8.360 nan 0.000 0.477 6081 L N -0.057 121.219 121.223 0.088 0.000 2.072 6081 L HA -0.114 4.224 4.340 -0.003 0.000 0.205 6081 L C 2.488 179.447 176.870 0.148 0.000 1.079 6081 L CA 0.939 55.858 54.840 0.130 0.000 0.752 6081 L CB -0.355 41.871 42.059 0.278 0.000 0.906 6081 L HN 0.155 nan 8.230 nan 0.000 0.436 6082 A N -0.745 122.223 122.820 0.247 0.000 2.015 6082 A HA -0.202 4.116 4.320 -0.003 0.000 0.219 6082 A C 2.142 179.788 177.584 0.103 0.000 1.163 6082 A CA 1.148 53.310 52.037 0.209 0.000 0.646 6082 A CB -0.326 18.805 19.000 0.217 0.000 0.806 6082 A HN 0.479 nan 8.150 nan 0.000 0.448 6083 Q N -0.768 119.082 119.800 0.084 0.000 2.230 6083 Q HA 0.071 4.409 4.340 -0.003 0.000 0.202 6083 Q C 1.073 177.104 176.000 0.051 0.000 0.963 6083 Q CA 0.771 56.612 55.803 0.063 0.000 0.866 6083 Q CB -0.118 28.660 28.738 0.065 0.000 0.931 6083 Q HN 0.638 nan 8.270 nan 0.000 0.452 6084 L N -0.702 120.549 121.223 0.048 0.000 2.685 6084 L HA 0.227 4.565 4.340 -0.003 0.000 0.233 6084 L C 0.778 177.656 176.870 0.013 0.000 1.173 6084 L CA 0.218 55.075 54.840 0.028 0.000 0.961 6084 L CB 0.348 42.420 42.059 0.023 0.000 1.217 6084 L HN 0.347 nan 8.230 nan 0.000 0.478 6085 G N 0.391 109.202 108.800 0.019 0.000 2.159 6085 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.227 6085 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.227 6085 G C 0.146 175.031 174.900 -0.024 0.000 0.986 6085 G CA -0.526 44.575 45.100 0.003 0.000 0.651 6085 G HN 0.238 nan 8.290 nan 0.000 0.523 6086 I N 0.786 121.331 120.570 -0.042 0.000 2.342 6086 I HA 0.406 4.574 4.170 -0.003 0.000 0.291 6086 I C 1.308 177.368 176.117 -0.095 0.000 1.010 6086 I CA -0.966 60.234 61.300 -0.166 0.000 1.308 6086 I CB 1.262 39.033 38.000 -0.383 0.000 1.400 6086 I HN -0.077 nan 8.210 nan 0.000 0.488 6087 R N 2.810 123.248 120.500 -0.104 0.000 2.307 6087 R HA 0.234 4.572 4.340 -0.003 0.000 0.200 6087 R C -0.022 176.311 176.300 0.055 0.000 0.893 6087 R CA 0.261 56.384 56.100 0.038 0.000 1.042 6087 R CB 0.227 30.544 30.300 0.028 0.000 1.059 6087 R HN 0.472 nan 8.270 nan 0.000 0.530 6088 T N 1.315 115.768 114.554 -0.169 0.000 2.841 6088 T HA 0.602 4.950 4.350 -0.003 0.000 0.283 6088 T C -1.067 173.425 174.700 -0.347 0.000 1.000 6088 T CA -0.282 61.766 62.100 -0.087 0.000 0.977 6088 T CB 1.298 70.125 68.868 -0.068 0.000 0.979 6088 T HN -0.166 nan 8.240 nan 0.000 0.446 6089 F N 2.661 122.597 119.950 -0.022 0.000 2.496 6089 F HA 0.462 4.988 4.527 -0.002 0.000 0.341 6089 F C -0.213 175.574 175.800 -0.022 0.000 1.134 6089 F CA -1.090 56.895 58.000 -0.026 0.000 0.968 6089 F CB 1.185 40.161 39.000 -0.040 0.000 1.205 6089 F HN 0.189 nan 8.300 nan 0.000 0.436 6090 L N 4.154 125.433 121.223 0.094 0.000 2.255 6090 L HA 0.481 4.819 4.340 -0.003 0.000 0.289 6090 L C 0.125 177.034 176.870 0.065 0.000 1.046 6090 L CA -0.596 54.279 54.840 0.059 0.000 0.816 6090 L CB 1.249 43.318 42.059 0.015 0.000 1.197 6090 L HN 0.558 nan 8.230 nan 0.000 0.427 6091 R N 4.308 124.844 120.500 0.060 0.000 2.297 6091 R HA 0.555 4.893 4.340 -0.003 0.000 0.308 6091 R C -0.935 175.382 176.300 0.028 0.000 1.029 6091 R CA -0.193 55.934 56.100 0.045 0.000 0.929 6091 R CB 0.930 31.251 30.300 0.035 0.000 1.046 6091 R HN 0.520 nan 8.270 nan 0.000 0.461 6092 I N 3.946 124.530 120.570 0.024 0.000 2.607 6092 I HA 0.687 4.855 4.170 -0.003 0.000 0.290 6092 I C -0.752 175.373 176.117 0.014 0.000 1.129 6092 I CA -0.090 61.220 61.300 0.016 0.000 1.042 6092 I CB 1.573 39.579 38.000 0.010 0.000 1.242 6092 I HN 0.842 nan 8.210 nan 0.000 0.421 6093 G N 4.592 113.400 108.800 0.013 0.000 2.726 6093 G HA2 0.573 4.531 3.960 -0.003 0.000 0.198 6093 G HA3 0.573 4.531 3.960 -0.003 0.000 0.198 6093 G C -1.113 173.792 174.900 0.009 0.000 1.195 6093 G CA 0.214 45.321 45.100 0.011 0.000 0.951 6093 G HN 0.690 nan 8.290 nan 0.000 0.532 6094 T N -1.990 112.567 114.554 0.006 0.000 2.933 6094 T HA 0.686 5.034 4.350 -0.003 0.000 0.305 6094 T C -0.964 173.731 174.700 -0.008 0.000 1.092 6094 T CA 0.349 62.450 62.100 0.002 0.000 1.008 6094 T CB 2.082 70.949 68.868 -0.001 0.000 1.102 6094 T HN 1.243 nan 8.240 nan 0.000 0.469 6095 T N 1.267 115.818 114.554 -0.006 0.000 2.792 6095 T HA 0.745 5.094 4.350 -0.003 0.000 0.303 6095 T C -0.169 174.523 174.700 -0.013 0.000 1.310 6095 T CA -0.058 62.031 62.100 -0.019 0.000 1.007 6095 T CB 1.314 70.180 68.868 -0.004 0.000 1.335 6095 T HN 1.176 nan 8.240 nan 0.000 0.504 6096 G N 0.623 109.412 108.800 -0.018 0.000 2.389 6096 G HA2 0.671 4.629 3.960 -0.003 0.000 0.317 6096 G HA3 0.671 4.629 3.960 -0.003 0.000 0.317 6096 G C -0.539 174.374 174.900 0.022 0.000 1.137 6096 G CA -0.257 44.842 45.100 -0.001 0.000 0.870 6096 G HN 0.943 nan 8.290 nan 0.000 0.496 6097 A N 1.565 124.390 122.820 0.008 0.000 2.317 6097 A HA 0.611 4.930 4.320 -0.003 0.000 0.327 6097 A C 0.756 178.331 177.584 -0.014 0.000 1.178 6097 A CA -0.663 51.364 52.037 -0.018 0.000 0.817 6097 A CB 0.751 19.720 19.000 -0.052 0.000 1.189 6097 A HN 0.511 nan 8.150 nan 0.000 0.489 6098 I N 0.383 120.935 120.570 -0.029 0.000 3.783 6098 I HA 0.048 4.217 4.170 -0.003 0.000 0.310 6098 I C 0.330 176.398 176.117 -0.082 0.000 1.274 6098 I CA 0.536 61.829 61.300 -0.012 0.000 1.294 6098 I CB -1.136 36.872 38.000 0.013 0.000 1.051 6098 I HN 0.496 nan 8.210 nan 0.000 0.435 6099 Q N 3.187 122.878 119.800 -0.182 0.000 2.256 6099 Q HA 0.253 4.591 4.340 -0.003 0.000 0.254 6099 Q C -1.571 174.201 176.000 -0.381 0.000 0.916 6099 Q CA -1.837 53.741 55.803 -0.375 0.000 0.932 6099 Q CB 1.385 29.746 28.738 -0.629 0.000 1.207 6099 Q HN 0.118 nan 8.270 nan 0.000 0.426 6100 P HA -0.084 nan 4.420 nan 0.000 0.236 6100 P C 0.423 177.661 177.300 -0.104 0.000 1.177 6100 P CA 1.077 64.091 63.100 -0.144 0.000 0.773 6100 P CB 0.282 31.961 31.700 -0.035 0.000 0.878 6101 H N -1.469 117.569 119.070 -0.053 0.000 2.551 6101 H HA 0.230 4.784 4.556 -0.003 0.000 0.271 6101 H C 0.452 175.721 175.328 -0.098 0.000 0.984 6101 H CA -0.317 55.701 56.048 -0.050 0.000 1.164 6101 H CB 0.096 29.832 29.762 -0.043 0.000 1.437 6101 H HN 0.055 nan 8.280 nan 0.000 0.550 6102 I N 3.354 123.758 120.570 -0.277 0.000 2.441 6102 I HA 0.219 4.387 4.170 -0.003 0.000 0.295 6102 I C -0.085 175.978 176.117 -0.090 0.000 0.994 6102 I CA -1.115 60.019 61.300 -0.277 0.000 1.144 6102 I CB 1.505 39.236 38.000 -0.448 0.000 1.314 6102 I HN 0.172 nan 8.210 nan 0.000 0.445 6103 N N 4.205 122.916 118.700 0.019 0.000 2.312 6103 N HA 0.317 5.055 4.740 -0.003 0.000 0.296 6103 N C -0.548 174.993 175.510 0.052 0.000 1.193 6103 N CA -0.652 52.418 53.050 0.033 0.000 0.773 6103 N CB 2.663 41.179 38.487 0.047 0.000 1.435 6103 N HN 0.318 nan 8.380 nan 0.000 0.484 6104 V N 0.184 120.121 119.914 0.038 0.000 2.617 6104 V HA 0.341 4.460 4.120 -0.003 0.000 0.304 6104 V C 1.240 177.371 176.094 0.062 0.000 1.040 6104 V CA 1.746 64.072 62.300 0.043 0.000 1.149 6104 V CB -0.585 31.256 31.823 0.030 0.000 0.914 6104 V HN 1.119 nan 8.190 nan 0.000 0.487 6105 G N 3.969 112.817 108.800 0.079 0.000 2.163 6105 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.213 6105 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.213 6105 G C -0.274 174.694 174.900 0.113 0.000 0.991 6105 G CA 0.107 45.276 45.100 0.115 0.000 0.653 6105 G HN 0.852 nan 8.290 nan 0.000 0.518 6106 D N -0.381 120.081 120.400 0.104 0.000 2.269 6106 D HA 0.601 5.240 4.640 -0.003 0.000 0.244 6106 D C 0.129 176.486 176.300 0.095 0.000 0.992 6106 D CA -0.210 53.850 54.000 0.099 0.000 0.894 6106 D CB 2.474 43.396 40.800 0.203 0.000 1.248 6106 D HN 0.571 nan 8.370 nan 0.000 0.468 6107 V N 1.373 121.316 119.914 0.047 0.000 2.483 6107 V HA 0.710 4.829 4.120 -0.003 0.000 0.295 6107 V C -1.318 174.807 176.094 0.051 0.000 1.035 6107 V CA -0.554 61.771 62.300 0.041 0.000 0.896 6107 V CB 1.044 32.869 31.823 0.003 0.000 0.986 6107 V HN 0.429 nan 8.190 nan 0.000 0.447 6108 L N 5.704 126.966 121.223 0.065 0.000 2.408 6108 L HA 0.916 5.255 4.340 -0.003 0.000 0.268 6108 L C -0.771 176.125 176.870 0.044 0.000 0.986 6108 L CA -0.714 54.173 54.840 0.078 0.000 0.820 6108 L CB 1.745 43.869 42.059 0.108 0.000 1.303 6108 L HN 0.407 nan 8.230 nan 0.000 0.411 6109 V N 0.727 120.664 119.914 0.038 0.000 2.483 6109 V HA 0.629 4.747 4.120 -0.003 0.000 0.295 6109 V C 0.102 176.211 176.094 0.025 0.000 1.035 6109 V CA -0.299 62.015 62.300 0.023 0.000 0.896 6109 V CB 1.751 33.582 31.823 0.012 0.000 0.986 6109 V HN 0.900 nan 8.190 nan 0.000 0.447 6110 T N 2.877 117.441 114.554 0.016 0.000 2.753 6110 T HA 0.209 4.557 4.350 -0.003 0.000 0.297 6110 T C 1.262 175.971 174.700 0.015 0.000 0.981 6110 T CA -0.263 61.843 62.100 0.009 0.000 0.956 6110 T CB 1.121 69.986 68.868 -0.005 0.000 0.936 6110 T HN 0.886 nan 8.240 nan 0.000 0.463 6111 T N 1.730 116.297 114.554 0.022 0.000 2.708 6111 T HA 0.224 4.572 4.350 -0.003 0.000 0.266 6111 T C 0.956 175.672 174.700 0.026 0.000 1.037 6111 T CA 0.637 62.759 62.100 0.037 0.000 1.146 6111 T CB 0.060 68.954 68.868 0.043 0.000 0.865 6111 T HN 0.754 nan 8.240 nan 0.000 0.435 6112 A N 0.105 122.928 122.820 0.006 0.000 2.602 6112 A HA 0.715 5.034 4.320 -0.003 0.000 0.290 6112 A C -0.896 176.669 177.584 -0.032 0.000 1.114 6112 A CA -0.861 51.174 52.037 -0.005 0.000 0.683 6112 A CB 1.487 20.483 19.000 -0.007 0.000 1.281 6112 A HN 0.194 nan 8.150 nan 0.000 0.416 6113 S N -0.786 114.889 115.700 -0.042 0.000 2.638 6113 S HA 0.590 5.059 4.470 -0.003 0.000 0.302 6113 S C -0.649 173.881 174.600 -0.116 0.000 1.096 6113 S CA -0.582 57.568 58.200 -0.083 0.000 0.953 6113 S CB 1.753 64.913 63.200 -0.067 0.000 1.107 6113 S HN 0.826 nan 8.310 nan 0.000 0.503 6114 V N 2.827 122.615 119.914 -0.209 0.000 2.313 6114 V HA 0.194 4.312 4.120 -0.003 0.000 0.252 6114 V C 0.712 176.676 176.094 -0.217 0.000 1.112 6114 V CA -0.263 61.864 62.300 -0.288 0.000 0.984 6114 V CB -0.683 30.776 31.823 -0.607 0.000 1.157 6114 V HN 0.685 nan 8.190 nan 0.000 0.493 6115 R N 4.694 125.134 120.500 -0.101 0.000 3.844 6115 R HA -0.017 4.322 4.340 -0.003 0.000 0.267 6115 R C 0.291 176.580 176.300 -0.018 0.000 0.940 6115 R CA 0.270 56.352 56.100 -0.030 0.000 0.946 6115 R CB -0.205 30.109 30.300 0.022 0.000 0.995 6115 R HN 0.657 nan 8.270 nan 0.000 0.395 6116 L N 2.016 123.229 121.223 -0.017 0.000 3.017 6116 L HA 0.129 4.468 4.340 -0.003 0.000 0.255 6116 L C 0.363 177.304 176.870 0.118 0.000 1.247 6116 L CA -0.336 54.537 54.840 0.056 0.000 1.038 6116 L CB -0.354 41.735 42.059 0.051 0.000 1.380 6116 L HN 0.507 nan 8.230 nan 0.000 0.548 6117 D N -1.212 119.241 120.400 0.089 0.000 2.627 6117 D HA 0.357 4.995 4.640 -0.003 0.000 0.259 6117 D C 0.781 177.142 176.300 0.103 0.000 1.164 6117 D CA -0.158 53.898 54.000 0.093 0.000 1.087 6117 D CB 1.675 42.514 40.800 0.064 0.000 1.217 6117 D HN -0.081 nan 8.370 nan 0.000 0.630 6118 G N -1.746 107.108 108.800 0.091 0.000 2.695 6118 G HA2 0.310 4.268 3.960 -0.003 0.000 0.205 6118 G HA3 0.310 4.268 3.960 -0.003 0.000 0.205 6118 G C 1.095 176.054 174.900 0.098 0.000 1.068 6118 G CA 0.599 45.768 45.100 0.115 0.000 0.842 6118 G HN 0.615 nan 8.290 nan 0.000 0.628 6119 A N 1.621 124.442 122.820 0.001 0.000 2.016 6119 A HA 0.135 4.453 4.320 -0.003 0.000 0.217 6119 A C 2.614 180.267 177.584 0.115 0.000 1.162 6119 A CA 2.073 54.029 52.037 -0.135 0.000 0.662 6119 A CB -0.496 18.466 19.000 -0.063 0.000 0.812 6119 A HN 0.634 nan 8.150 nan 0.000 0.450 6120 S N 0.614 116.429 115.700 0.191 0.000 2.359 6120 S HA -0.175 4.294 4.470 -0.003 0.000 0.224 6120 S C 1.512 176.299 174.600 0.311 0.000 1.035 6120 S CA 1.578 59.946 58.200 0.280 0.000 1.018 6120 S CB -0.853 62.426 63.200 0.133 0.000 0.876 6120 S HN 0.275 nan 8.310 nan 0.000 0.448 6121 L N 1.950 123.315 121.223 0.237 0.000 2.563 6121 L HA -0.093 4.245 4.340 -0.003 0.000 0.230 6121 L C 1.856 178.803 176.870 0.128 0.000 1.162 6121 L CA 1.431 56.380 54.840 0.181 0.000 0.812 6121 L CB -1.292 40.863 42.059 0.161 0.000 0.935 6121 L HN 0.566 nan 8.230 nan 0.000 0.451 6122 H N -3.026 115.946 119.070 -0.164 0.000 2.520 6122 H HA 0.170 4.724 4.556 -0.005 0.000 0.284 6122 H C 0.961 175.826 175.328 -0.772 0.000 1.037 6122 H CA 0.047 55.833 56.048 -0.436 0.000 1.168 6122 H CB 0.338 29.769 29.762 -0.552 0.000 1.497 6122 H HN 0.321 nan 8.280 nan 0.000 0.547 6123 F N 0.197 120.147 119.950 -0.000 0.000 2.496 6123 F HA 0.446 4.972 4.527 -0.002 0.000 0.274 6123 F C 0.875 176.555 175.800 -0.201 0.000 0.924 6123 F CA -0.117 57.816 58.000 -0.112 0.000 1.147 6123 F CB 0.892 39.794 39.000 -0.163 0.000 0.969 6123 F HN -0.009 nan 8.300 nan 0.000 0.749 6124 A N 0.611 123.403 122.820 -0.046 0.000 2.549 6124 A HA 0.649 4.967 4.320 -0.003 0.000 0.297 6124 A C -2.685 174.911 177.584 0.020 0.000 1.061 6124 A CA -1.540 50.406 52.037 -0.151 0.000 0.690 6124 A CB 0.558 19.138 19.000 -0.700 0.000 1.287 6124 A HN -0.134 nan 8.150 nan 0.000 0.402 6125 P HA -0.022 nan 4.420 nan 0.000 0.270 6125 P C 0.708 178.089 177.300 0.135 0.000 1.221 6125 P CA -0.091 63.065 63.100 0.094 0.000 0.788 6125 P CB 0.340 32.097 31.700 0.095 0.000 0.904 6126 M N 0.782 120.441 119.600 0.098 0.000 2.539 6126 M HA -0.118 4.361 4.480 -0.003 0.000 0.261 6126 M C 1.335 177.696 176.300 0.101 0.000 1.069 6126 M CA 1.681 57.039 55.300 0.096 0.000 1.081 6126 M CB -1.281 31.360 32.600 0.069 0.000 1.412 6126 M HN 0.259 nan 8.290 nan 0.000 0.482 6127 E N -0.796 119.469 120.200 0.107 0.000 2.112 6127 E HA 0.023 4.371 4.350 -0.003 0.000 0.190 6127 E C 0.080 176.738 176.600 0.097 0.000 0.979 6127 E CA 0.434 56.882 56.400 0.080 0.000 0.814 6127 E CB -0.227 29.512 29.700 0.064 0.000 0.762 6127 E HN 0.446 nan 8.360 nan 0.000 0.460 6128 F N 3.288 123.249 119.950 0.018 0.000 2.578 6128 F HA 0.096 4.621 4.527 -0.002 0.000 0.381 6128 F C -1.923 173.884 175.800 0.013 0.000 1.069 6128 F CA -2.673 55.338 58.000 0.018 0.000 1.231 6128 F CB 0.390 39.408 39.000 0.031 0.000 1.086 6128 F HN -0.076 nan 8.300 nan 0.000 0.564 6129 P HA 0.181 nan 4.420 nan 0.000 0.275 6129 P C -1.405 176.004 177.300 0.182 0.000 1.228 6129 P CA -0.493 62.608 63.100 0.002 0.000 0.786 6129 P CB 1.283 32.889 31.700 -0.155 0.000 0.927 6130 A N 3.166 126.054 122.820 0.112 0.000 3.175 6130 A HA 0.358 4.676 4.320 -0.003 0.000 0.289 6130 A C 0.058 177.674 177.584 0.053 0.000 1.429 6130 A CA -0.540 51.558 52.037 0.102 0.000 1.155 6130 A CB -0.632 18.397 19.000 0.048 0.000 1.169 6130 A HN 0.440 nan 8.150 nan 0.000 0.574 6131 V N 1.125 121.077 119.914 0.064 0.000 2.716 6131 V HA 0.768 4.887 4.120 -0.003 0.000 0.304 6131 V C 0.528 176.655 176.094 0.055 0.000 1.053 6131 V CA -0.204 62.119 62.300 0.039 0.000 0.984 6131 V CB 1.620 33.452 31.823 0.014 0.000 1.021 6131 V HN 0.861 nan 8.190 nan 0.000 0.467 6132 A N 3.728 126.581 122.820 0.054 0.000 2.316 6132 A HA 0.465 4.783 4.320 -0.003 0.000 0.284 6132 A C -0.111 177.527 177.584 0.091 0.000 1.115 6132 A CA -0.399 51.675 52.037 0.061 0.000 0.812 6132 A CB 0.376 19.407 19.000 0.051 0.000 1.064 6132 A HN 1.021 nan 8.150 nan 0.000 0.489 6133 D N 1.111 121.565 120.400 0.091 0.000 2.450 6133 D HA 0.042 4.680 4.640 -0.003 0.000 0.247 6133 D C 0.771 177.168 176.300 0.161 0.000 1.162 6133 D CA 0.047 54.118 54.000 0.119 0.000 0.879 6133 D CB 0.070 40.927 40.800 0.095 0.000 1.163 6133 D HN 0.378 nan 8.370 nan 0.000 0.472 6134 F N 4.489 124.446 119.950 0.012 0.000 2.027 6134 F HA -0.302 4.223 4.527 -0.003 0.000 0.297 6134 F C 2.202 178.007 175.800 0.008 0.000 1.129 6134 F CA 2.160 60.164 58.000 0.007 0.000 1.195 6134 F CB -0.951 38.051 39.000 0.004 0.000 0.960 6134 F HN 0.556 nan 8.300 nan 0.000 0.485 6135 A N -0.626 122.201 122.820 0.011 0.000 1.884 6135 A HA -0.319 3.999 4.320 -0.003 0.000 0.219 6135 A C 2.456 179.982 177.584 -0.096 0.000 1.197 6135 A CA 2.225 54.202 52.037 -0.099 0.000 0.637 6135 A CB -1.722 17.278 19.000 0.000 0.000 0.827 6135 A HN 0.615 nan 8.150 nan 0.000 0.450 6136 C N -1.143 118.143 119.300 -0.024 0.000 2.422 6136 C HA -0.037 4.421 4.460 -0.003 0.000 0.279 6136 C C 2.833 177.803 174.990 -0.033 0.000 1.305 6136 C CA 1.590 60.600 59.018 -0.015 0.000 1.757 6136 C CB -1.319 26.437 27.740 0.027 0.000 1.962 6136 C HN 0.704 nan 8.230 nan 0.000 0.499 6137 T N -1.183 113.345 114.554 -0.042 0.000 3.057 6137 T HA -0.039 4.309 4.350 -0.003 0.000 0.254 6137 T C 1.646 176.279 174.700 -0.112 0.000 1.094 6137 T CA 1.165 63.240 62.100 -0.042 0.000 1.088 6137 T CB -0.137 68.740 68.868 0.015 0.000 0.934 6137 T HN 0.516 nan 8.240 nan 0.000 0.497 6138 T N 1.924 116.340 114.554 -0.230 0.000 3.009 6138 T HA 0.227 4.575 4.350 -0.003 0.000 0.258 6138 T C 2.083 176.674 174.700 -0.182 0.000 1.063 6138 T CA 0.667 62.588 62.100 -0.298 0.000 1.139 6138 T CB -0.189 68.331 68.868 -0.580 0.000 0.890 6138 T HN 0.394 nan 8.240 nan 0.000 0.471 6139 A N 0.258 122.992 122.820 -0.143 0.000 2.291 6139 A HA 0.451 4.770 4.320 -0.003 0.000 0.220 6139 A C 1.695 179.239 177.584 -0.066 0.000 1.262 6139 A CA 0.374 52.355 52.037 -0.093 0.000 0.867 6139 A CB -0.541 18.414 19.000 -0.076 0.000 0.888 6139 A HN 0.467 nan 8.150 nan 0.000 0.487 6140 L N -1.461 119.722 121.223 -0.066 0.000 2.694 6140 L HA 0.038 4.377 4.340 -0.003 0.000 0.228 6140 L C 2.180 179.024 176.870 -0.044 0.000 1.048 6140 L CA 0.666 55.480 54.840 -0.044 0.000 0.887 6140 L CB 0.426 42.467 42.059 -0.030 0.000 1.265 6140 L HN 0.293 nan 8.230 nan 0.000 0.492 6141 V N -1.837 118.045 119.914 -0.054 0.000 2.871 6141 V HA -0.127 3.992 4.120 -0.003 0.000 0.256 6141 V C 1.858 177.921 176.094 -0.052 0.000 1.082 6141 V CA 1.687 63.959 62.300 -0.048 0.000 1.105 6141 V CB -0.735 31.061 31.823 -0.045 0.000 0.713 6141 V HN 0.657 nan 8.190 nan 0.000 0.473 6142 E N 1.750 121.914 120.200 -0.059 0.000 2.400 6142 E HA 0.242 4.591 4.350 -0.003 0.000 0.195 6142 E C 1.861 178.433 176.600 -0.047 0.000 1.012 6142 E CA 0.823 57.190 56.400 -0.055 0.000 0.875 6142 E CB -0.103 29.559 29.700 -0.064 0.000 0.859 6142 E HN 0.555 nan 8.360 nan 0.000 0.498 6143 A N 0.979 123.772 122.820 -0.045 0.000 2.251 6143 A HA 0.455 4.773 4.320 -0.003 0.000 0.209 6143 A C 2.034 179.597 177.584 -0.034 0.000 1.187 6143 A CA 0.645 52.661 52.037 -0.036 0.000 0.823 6143 A CB -0.076 18.905 19.000 -0.032 0.000 0.846 6143 A HN 0.350 nan 8.150 nan 0.000 0.486 6144 A N -0.707 122.088 122.820 -0.042 0.000 2.197 6144 A HA 0.212 4.530 4.320 -0.003 0.000 0.210 6144 A C 1.855 179.403 177.584 -0.059 0.000 1.180 6144 A CA 0.373 52.380 52.037 -0.051 0.000 0.846 6144 A CB 0.009 18.976 19.000 -0.055 0.000 0.884 6144 A HN 0.292 nan 8.150 nan 0.000 0.487 6145 K N 0.358 120.727 120.400 -0.052 0.000 2.228 6145 K HA 0.019 4.337 4.320 -0.003 0.000 0.202 6145 K C 1.565 178.139 176.600 -0.044 0.000 1.051 6145 K CA 1.045 57.303 56.287 -0.050 0.000 0.960 6145 K CB -0.008 32.466 32.500 -0.043 0.000 0.743 6145 K HN 0.391 nan 8.250 nan 0.000 0.458 6146 S N 1.429 117.106 115.700 -0.039 0.000 2.500 6146 S HA -0.073 4.396 4.470 -0.003 0.000 0.239 6146 S C 1.681 176.261 174.600 -0.034 0.000 0.989 6146 S CA 0.882 59.063 58.200 -0.032 0.000 0.951 6146 S CB -0.220 62.964 63.200 -0.026 0.000 0.759 6146 S HN 0.466 nan 8.310 nan 0.000 0.523 6147 I N -3.134 117.408 120.570 -0.047 0.000 4.225 6147 I HA 0.478 4.647 4.170 -0.003 0.000 0.327 6147 I C 0.724 176.790 176.117 -0.085 0.000 1.422 6147 I CA -0.319 60.944 61.300 -0.061 0.000 1.150 6147 I CB -0.179 37.780 38.000 -0.068 0.000 1.192 6147 I HN 0.076 nan 8.210 nan 0.000 0.440 6148 G N 2.507 111.263 108.800 -0.073 0.000 2.357 6148 G HA2 -0.087 3.872 3.960 -0.003 0.000 0.282 6148 G HA3 -0.087 3.872 3.960 -0.003 0.000 0.282 6148 G C 0.171 175.008 174.900 -0.105 0.000 0.910 6148 G CA 0.516 45.570 45.100 -0.077 0.000 1.267 6148 G HN 0.982 nan 8.290 nan 0.000 0.476 6149 A N 0.468 123.212 122.820 -0.127 0.000 2.337 6149 A HA 0.857 5.176 4.320 -0.003 0.000 0.331 6149 A C 0.755 178.244 177.584 -0.158 0.000 1.137 6149 A CA 0.080 52.020 52.037 -0.162 0.000 0.807 6149 A CB 0.981 19.850 19.000 -0.218 0.000 1.250 6149 A HN 0.837 nan 8.150 nan 0.000 0.468 6150 T N 2.922 117.377 114.554 -0.164 0.000 2.866 6150 T HA 0.147 4.496 4.350 -0.003 0.000 0.241 6150 T C 0.226 174.688 174.700 -0.396 0.000 1.018 6150 T CA 0.890 62.843 62.100 -0.244 0.000 1.368 6150 T CB -1.294 67.491 68.868 -0.139 0.000 1.025 6150 T HN 0.563 nan 8.240 nan 0.000 0.575 6151 T N 5.103 119.443 114.554 -0.357 0.000 2.743 6151 T HA 0.224 4.572 4.350 -0.003 0.000 0.293 6151 T C 0.009 174.490 174.700 -0.364 0.000 0.945 6151 T CA -0.584 61.347 62.100 -0.281 0.000 1.030 6151 T CB 0.415 69.199 68.868 -0.139 0.000 0.912 6151 T HN 0.471 nan 8.240 nan 0.000 0.483 6152 H N 1.796 120.872 119.070 0.011 0.000 2.547 6152 H HA 0.542 5.096 4.556 -0.003 0.000 0.342 6152 H C -0.894 174.444 175.328 0.015 0.000 1.048 6152 H CA -0.621 55.441 56.048 0.022 0.000 1.204 6152 H CB 1.662 31.443 29.762 0.032 0.000 1.493 6152 H HN 0.301 nan 8.280 nan 0.000 0.511 6153 V N 2.694 122.685 119.914 0.127 0.000 2.482 6153 V HA 0.668 4.787 4.120 -0.003 0.000 0.295 6153 V C 0.402 176.535 176.094 0.065 0.000 1.026 6153 V CA -0.406 61.939 62.300 0.074 0.000 0.856 6153 V CB 1.585 33.435 31.823 0.044 0.000 1.001 6153 V HN 1.029 nan 8.190 nan 0.000 0.424 6154 G N 2.958 111.786 108.800 0.047 0.000 2.726 6154 G HA2 0.659 4.617 3.960 -0.003 0.000 0.198 6154 G HA3 0.659 4.617 3.960 -0.003 0.000 0.198 6154 G C -0.752 174.152 174.900 0.006 0.000 1.195 6154 G CA 0.228 45.346 45.100 0.030 0.000 0.951 6154 G HN 1.108 nan 8.290 nan 0.000 0.532 6155 V N -1.543 118.361 119.914 -0.017 0.000 2.966 6155 V HA 0.930 5.048 4.120 -0.003 0.000 0.317 6155 V C -0.088 175.958 176.094 -0.079 0.000 1.070 6155 V CA -0.116 62.155 62.300 -0.048 0.000 1.008 6155 V CB 1.364 33.144 31.823 -0.071 0.000 1.070 6155 V HN 0.856 nan 8.190 nan 0.000 0.457 6156 T N 1.747 116.237 114.554 -0.107 0.000 2.926 6156 T HA 0.815 5.163 4.350 -0.003 0.000 0.289 6156 T C -0.355 174.203 174.700 -0.236 0.000 1.054 6156 T CA -0.048 61.968 62.100 -0.140 0.000 1.015 6156 T CB 1.672 70.493 68.868 -0.078 0.000 1.167 6156 T HN 1.372 nan 8.240 nan 0.000 0.526 6157 A N 1.515 124.153 122.820 -0.303 0.000 2.328 6157 A HA 0.619 4.937 4.320 -0.003 0.000 0.318 6157 A C -0.017 177.510 177.584 -0.094 0.000 1.347 6157 A CA -0.657 51.124 52.037 -0.427 0.000 0.842 6157 A CB 0.183 18.602 19.000 -0.968 0.000 1.148 6157 A HN 0.618 nan 8.150 nan 0.000 0.499 6158 S N 1.685 117.347 115.700 -0.063 0.000 2.448 6158 S HA 0.421 4.889 4.470 -0.003 0.000 0.279 6158 S C 0.560 175.215 174.600 0.091 0.000 1.195 6158 S CA -0.219 58.001 58.200 0.033 0.000 1.051 6158 S CB 1.018 64.219 63.200 0.002 0.000 0.948 6158 S HN 0.755 nan 8.310 nan 0.000 0.493 6159 S N 0.890 116.681 115.700 0.151 0.000 2.745 6159 S HA 0.375 4.843 4.470 -0.003 0.000 0.292 6159 S C 0.381 175.039 174.600 0.096 0.000 1.127 6159 S CA -0.593 57.703 58.200 0.160 0.000 1.007 6159 S CB 1.051 64.336 63.200 0.140 0.000 1.165 6159 S HN 0.699 nan 8.310 nan 0.000 0.544 6160 D N -0.073 120.376 120.400 0.081 0.000 2.423 6160 D HA 0.196 4.834 4.640 -0.003 0.000 0.212 6160 D C 0.212 176.513 176.300 0.001 0.000 1.060 6160 D CA 0.630 54.656 54.000 0.042 0.000 0.872 6160 D CB 0.768 41.593 40.800 0.043 0.000 1.012 6160 D HN 0.682 nan 8.370 nan 0.000 0.503 6161 T N -3.861 110.679 114.554 -0.024 0.000 2.883 6161 T HA 0.400 4.748 4.350 -0.003 0.000 0.296 6161 T C 0.977 175.653 174.700 -0.040 0.000 1.117 6161 T CA -0.754 61.300 62.100 -0.077 0.000 1.006 6161 T CB 0.956 69.731 68.868 -0.155 0.000 1.191 6161 T HN -0.190 nan 8.240 nan 0.000 0.508 6162 F N -0.081 119.557 119.950 -0.520 0.000 1.990 6162 F HA -0.012 4.515 4.527 -0.001 0.000 0.293 6162 F C 2.285 177.667 175.800 -0.696 0.000 1.216 6162 F CA 0.842 58.376 58.000 -0.776 0.000 1.155 6162 F CB -0.346 37.785 39.000 -1.448 0.000 0.979 6162 F HN 0.688 nan 8.300 nan 0.000 0.487 6163 Y N -0.290 120.078 120.300 0.114 0.000 2.286 6163 Y HA 0.012 4.560 4.550 -0.004 0.000 0.293 6163 Y C -0.968 174.890 175.900 -0.071 0.000 1.124 6163 Y CA -0.243 57.851 58.100 -0.010 0.000 1.178 6163 Y CB -2.728 35.743 38.460 0.018 0.000 1.010 6163 Y HN 0.040 nan 8.280 nan 0.000 0.536 6164 P HA 0.084 nan 4.420 nan 0.000 0.247 6164 P C 0.986 178.000 177.300 -0.477 0.000 1.225 6164 P CA 1.479 64.481 63.100 -0.163 0.000 0.768 6164 P CB 0.123 31.745 31.700 -0.130 0.000 1.020 6165 G N -0.032 108.591 108.800 -0.294 0.000 3.274 6165 G HA2 0.066 4.024 3.960 -0.003 0.000 0.250 6165 G HA3 0.066 4.024 3.960 -0.003 0.000 0.250 6165 G C 0.959 176.055 174.900 0.326 0.000 1.024 6165 G CA 0.045 45.028 45.100 -0.195 0.000 0.840 6165 G HN 0.433 nan 8.290 nan 0.000 0.522 6166 Q N -0.481 119.408 119.800 0.148 0.000 2.063 6166 Q HA 0.310 4.648 4.340 -0.003 0.000 0.234 6166 Q C 0.068 176.160 176.000 0.154 0.000 0.748 6166 Q CA 0.458 56.356 55.803 0.159 0.000 0.915 6166 Q CB 0.419 28.920 28.738 -0.395 0.000 1.188 6166 Q HN 0.196 nan 8.270 nan 0.000 0.456 6167 E N 0.943 121.193 120.200 0.083 0.000 7.334 6167 E HA -0.178 4.170 4.350 -0.003 0.000 0.208 6167 E C -1.284 175.237 176.600 -0.132 0.000 0.948 6167 E CA 0.401 56.769 56.400 -0.054 0.000 1.626 6167 E CB -0.354 29.283 29.700 -0.105 0.000 0.908 6167 E HN 0.430 nan 8.360 nan 0.000 0.271 6168 R N 5.425 125.869 120.500 -0.094 0.000 2.415 6168 R HA 0.210 4.549 4.340 -0.003 0.000 0.292 6168 R C -1.027 175.249 176.300 -0.041 0.000 1.295 6168 R CA -0.801 55.275 56.100 -0.040 0.000 1.137 6168 R CB 0.326 30.692 30.300 0.109 0.000 1.135 6168 R HN 0.397 nan 8.270 nan 0.000 0.560 6169 Y N 3.886 124.211 120.300 0.043 0.000 2.816 6169 Y HA -0.060 4.489 4.550 -0.003 0.000 0.373 6169 Y C 0.431 176.323 175.900 -0.014 0.000 1.341 6169 Y CA 0.783 58.894 58.100 0.019 0.000 1.821 6169 Y CB 0.024 38.495 38.460 0.019 0.000 1.349 6169 Y HN 0.696 nan 8.280 nan 0.000 0.479 6170 D N -1.776 118.689 120.400 0.109 0.000 1.294 6170 D HA -0.091 4.548 4.640 -0.003 0.000 0.844 6170 D C 0.982 177.245 176.300 -0.061 0.000 0.420 6170 D CA 0.450 54.450 54.000 0.000 0.000 1.370 6170 D CB -0.215 40.555 40.800 -0.050 0.000 0.992 6170 D HN 0.418 nan 8.370 nan 0.000 0.399 6171 T N -0.850 113.670 114.554 -0.055 0.000 2.750 6171 T HA 0.043 4.392 4.350 -0.003 0.000 0.351 6171 T C 1.237 175.935 174.700 -0.003 0.000 1.082 6171 T CA 0.246 62.312 62.100 -0.055 0.000 1.022 6171 T CB 0.248 69.117 68.868 0.003 0.000 1.249 6171 T HN -0.090 nan 8.240 nan 0.000 0.520 6172 Y N 0.325 120.625 120.300 0.000 0.000 2.153 6172 Y HA 0.076 4.627 4.550 0.002 0.000 0.289 6172 Y C 3.133 179.049 175.900 0.026 0.000 1.119 6172 Y CA 1.852 59.958 58.100 0.010 0.000 1.116 6172 Y CB -0.757 37.705 38.460 0.004 0.000 1.004 6172 Y HN 0.564 nan 8.280 nan 0.000 0.501 6173 S N -0.018 115.824 115.700 0.236 0.000 2.488 6173 S HA -0.032 4.436 4.470 -0.003 0.000 0.246 6173 S C 1.499 176.184 174.600 0.142 0.000 0.992 6173 S CA 0.900 59.187 58.200 0.145 0.000 0.963 6173 S CB -1.181 62.071 63.200 0.087 0.000 0.754 6173 S HN 0.863 nan 8.310 nan 0.000 0.519 6174 G N 1.559 110.452 108.800 0.155 0.000 2.543 6174 G HA2 -0.389 3.570 3.960 -0.003 0.000 0.286 6174 G HA3 -0.389 3.570 3.960 -0.003 0.000 0.286 6174 G C 0.586 175.633 174.900 0.245 0.000 1.153 6174 G CA 0.443 45.654 45.100 0.185 0.000 0.968 6174 G HN 0.395 nan 8.290 nan 0.000 0.544 6175 R N -0.297 120.377 120.500 0.289 0.000 2.150 6175 R HA 0.660 4.998 4.340 -0.003 0.000 0.197 6175 R C 1.129 177.529 176.300 0.168 0.000 1.084 6175 R CA 1.349 57.646 56.100 0.329 0.000 0.998 6175 R CB -0.921 29.578 30.300 0.333 0.000 0.737 6175 R HN 1.548 nan 8.270 nan 0.000 0.503 6176 V N -2.422 117.593 119.914 0.168 0.000 3.249 6176 V HA 0.043 4.161 4.120 -0.003 0.000 0.268 6176 V C -1.197 174.997 176.094 0.166 0.000 1.840 6176 V CA -0.782 61.619 62.300 0.170 0.000 1.002 6176 V CB 1.722 33.707 31.823 0.270 0.000 1.310 6176 V HN 0.097 nan 8.190 nan 0.000 0.473 6177 V N 5.243 125.266 119.914 0.182 0.000 3.070 6177 V HA 0.350 4.468 4.120 -0.003 0.000 0.359 6177 V C 0.905 177.088 176.094 0.148 0.000 1.438 6177 V CA 0.915 63.305 62.300 0.148 0.000 1.571 6177 V CB -2.036 29.871 31.823 0.139 0.000 1.246 6177 V HN 0.871 nan 8.190 nan 0.000 0.463 6178 R N 1.234 121.814 120.500 0.133 0.000 2.730 6178 R HA -0.250 4.088 4.340 -0.003 0.000 0.290 6178 R C 0.852 177.187 176.300 0.058 0.000 0.964 6178 R CA 0.938 57.091 56.100 0.088 0.000 0.782 6178 R CB -1.016 29.320 30.300 0.060 0.000 2.060 6178 R HN 0.811 nan 8.270 nan 0.000 0.503 6179 R N 0.649 121.169 120.500 0.034 0.000 3.812 6179 R HA -0.006 4.332 4.340 -0.003 0.000 0.036 6179 R C -0.527 175.625 176.300 -0.247 0.000 0.803 6179 R CA -0.118 55.886 56.100 -0.160 0.000 2.637 6179 R CB -0.303 29.827 30.300 -0.284 0.000 1.197 6179 R HN 0.109 nan 8.270 nan 0.000 0.488 6180 F N 3.218 123.194 119.950 0.043 0.000 2.783 6180 F HA 0.390 4.916 4.527 -0.002 0.000 0.338 6180 F C 0.679 176.470 175.800 -0.016 0.000 1.178 6180 F CA 0.160 58.180 58.000 0.034 0.000 1.343 6180 F CB 0.490 39.518 39.000 0.047 0.000 1.496 6180 F HN 0.032 nan 8.300 nan 0.000 0.583 6181 K N 0.666 121.107 120.400 0.068 0.000 2.699 6181 K HA 0.444 4.762 4.320 -0.003 0.000 0.210 6181 K C 0.849 177.448 176.600 -0.001 0.000 1.076 6181 K CA 0.082 56.398 56.287 0.049 0.000 1.109 6181 K CB 0.002 32.553 32.500 0.086 0.000 0.862 6181 K HN 0.463 nan 8.250 nan 0.000 0.470 6182 G N -0.707 108.066 108.800 -0.044 0.000 2.240 6182 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.181 6182 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.181 6182 G C 0.619 175.415 174.900 -0.174 0.000 1.028 6182 G CA 0.027 45.083 45.100 -0.073 0.000 0.760 6182 G HN 0.225 nan 8.290 nan 0.000 0.508 6183 S N 0.446 116.025 115.700 -0.202 0.000 2.365 6183 S HA -0.198 4.271 4.470 -0.003 0.000 0.225 6183 S C 2.430 176.578 174.600 -0.753 0.000 1.039 6183 S CA 1.662 59.533 58.200 -0.549 0.000 1.033 6183 S CB -0.321 62.778 63.200 -0.169 0.000 0.887 6183 S HN 0.608 nan 8.310 nan 0.000 0.447 6184 M N 1.688 121.269 119.600 -0.032 0.000 2.255 6184 M HA -0.196 4.282 4.480 -0.003 0.000 0.259 6184 M C 1.314 177.616 176.300 0.002 0.000 1.071 6184 M CA 1.770 57.215 55.300 0.242 0.000 1.074 6184 M CB -0.691 32.183 32.600 0.456 0.000 1.384 6184 M HN 0.334 nan 8.290 nan 0.000 0.415 6185 E N -0.179 119.956 120.200 -0.109 0.000 2.299 6185 E HA -0.173 4.176 4.350 -0.003 0.000 0.193 6185 E C 1.740 178.237 176.600 -0.171 0.000 0.998 6185 E CA 1.150 57.495 56.400 -0.092 0.000 0.851 6185 E CB -0.048 29.612 29.700 -0.067 0.000 0.795 6185 E HN 0.649 nan 8.360 nan 0.000 0.492 6186 E N 0.771 120.736 120.200 -0.391 0.000 2.046 6186 E HA -0.164 4.185 4.350 -0.003 0.000 0.190 6186 E C 1.427 177.865 176.600 -0.270 0.000 0.982 6186 E CA 1.136 57.254 56.400 -0.470 0.000 0.800 6186 E CB -0.406 28.754 29.700 -0.899 0.000 0.756 6186 E HN 0.379 nan 8.360 nan 0.000 0.449 6187 W N 0.841 122.103 121.300 -0.063 0.000 2.421 6187 W HA -0.091 4.566 4.660 -0.004 0.000 0.270 6187 W C 2.482 178.948 176.519 -0.087 0.000 1.233 6187 W CA 0.271 57.551 57.345 -0.107 0.000 1.226 6187 W CB -0.044 29.286 29.460 -0.217 0.000 1.121 6187 W HN 0.204 nan 8.180 nan 0.000 0.579 6188 Q N 0.573 120.437 119.800 0.106 0.000 2.046 6188 Q HA -0.152 4.187 4.340 -0.003 0.000 0.200 6188 Q C 2.478 178.514 176.000 0.060 0.000 0.975 6188 Q CA 1.730 57.568 55.803 0.058 0.000 0.836 6188 Q CB -0.528 28.225 28.738 0.025 0.000 0.896 6188 Q HN 0.330 nan 8.270 nan 0.000 0.428 6189 A N 0.544 123.386 122.820 0.036 0.000 1.933 6189 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 6189 A C 1.948 179.567 177.584 0.059 0.000 1.175 6189 A CA 1.234 53.289 52.037 0.030 0.000 0.628 6189 A CB -0.318 18.677 19.000 -0.009 0.000 0.814 6189 A HN 0.277 nan 8.150 nan 0.000 0.444 6190 M N -1.721 117.943 119.600 0.107 0.000 2.394 6190 M HA 0.061 4.540 4.480 -0.003 0.000 0.264 6190 M C 1.725 178.083 176.300 0.096 0.000 1.073 6190 M CA 1.167 56.551 55.300 0.140 0.000 1.111 6190 M CB -1.248 31.528 32.600 0.293 0.000 1.401 6190 M HN 0.836 nan 8.290 nan 0.000 0.448 6191 G N -0.072 108.780 108.800 0.088 0.000 2.176 6191 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.232 6191 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.232 6191 G C 0.188 175.114 174.900 0.044 0.000 0.986 6191 G CA 0.094 45.235 45.100 0.068 0.000 0.643 6191 G HN 0.327 nan 8.290 nan 0.000 0.522 6192 V N 2.642 122.576 119.914 0.035 0.000 2.617 6192 V HA 0.224 4.342 4.120 -0.003 0.000 0.304 6192 V C 1.920 177.985 176.094 -0.048 0.000 1.040 6192 V CA 1.369 63.646 62.300 -0.039 0.000 1.149 6192 V CB 0.930 32.687 31.823 -0.110 0.000 0.914 6192 V HN 0.505 nan 8.190 nan 0.000 0.487 6193 M N 3.161 122.724 119.600 -0.063 0.000 2.299 6193 M HA 0.174 4.652 4.480 -0.003 0.000 0.264 6193 M C 0.718 176.966 176.300 -0.086 0.000 1.095 6193 M CA 0.902 56.157 55.300 -0.076 0.000 1.165 6193 M CB -0.156 32.413 32.600 -0.052 0.000 1.349 6193 M HN 0.778 nan 8.290 nan 0.000 0.446 6194 N N -1.082 117.568 118.700 -0.084 0.000 2.577 6194 N HA 0.290 5.029 4.740 -0.003 0.000 0.285 6194 N C -1.933 173.529 175.510 -0.081 0.000 1.309 6194 N CA -0.587 52.431 53.050 -0.053 0.000 0.798 6194 N CB 1.497 39.975 38.487 -0.016 0.000 1.463 6194 N HN 0.048 nan 8.380 nan 0.000 0.518 6195 Y N -0.545 119.725 120.300 -0.049 0.000 2.409 6195 Y HA 0.441 4.990 4.550 -0.002 0.000 0.343 6195 Y C -0.350 175.498 175.900 -0.087 0.000 0.973 6195 Y CA -0.257 57.807 58.100 -0.060 0.000 1.064 6195 Y CB 1.295 39.734 38.460 -0.034 0.000 1.207 6195 Y HN 0.895 nan 8.280 nan 0.000 0.452 6196 E N 0.947 121.287 120.200 0.233 0.000 2.011 6196 E HA 0.334 4.683 4.350 -0.003 0.000 0.233 6196 E C -1.079 175.561 176.600 0.067 0.000 1.581 6196 E CA -0.522 55.914 56.400 0.060 0.000 0.998 6196 E CB 0.932 30.643 29.700 0.019 0.000 1.568 6196 E HN 0.394 nan 8.360 nan 0.000 0.554 6197 M N -0.838 118.786 119.600 0.040 0.000 2.979 6197 M HA 0.301 4.780 4.480 -0.003 0.000 0.221 6197 M C 1.239 177.557 176.300 0.031 0.000 1.769 6197 M CA 0.264 55.593 55.300 0.049 0.000 1.260 6197 M CB -0.013 32.629 32.600 0.069 0.000 1.227 6197 M HN 0.429 nan 8.290 nan 0.000 0.587 6198 E N 1.429 121.642 120.200 0.022 0.000 2.110 6198 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 6198 E C 1.950 178.537 176.600 -0.023 0.000 0.988 6198 E CA 1.904 58.305 56.400 0.002 0.000 0.804 6198 E CB -0.644 29.059 29.700 0.004 0.000 0.745 6198 E HN 0.516 nan 8.360 nan 0.000 0.458 6199 S N 1.287 116.976 115.700 -0.018 0.000 2.390 6199 S HA -0.357 4.111 4.470 -0.003 0.000 0.234 6199 S C 2.226 176.801 174.600 -0.041 0.000 1.063 6199 S CA 1.539 59.721 58.200 -0.029 0.000 1.108 6199 S CB -1.024 62.164 63.200 -0.019 0.000 0.975 6199 S HN 0.371 nan 8.310 nan 0.000 0.442 6200 A N 2.259 125.062 122.820 -0.028 0.000 1.859 6200 A HA -0.169 4.150 4.320 -0.003 0.000 0.218 6200 A C 2.546 180.105 177.584 -0.041 0.000 1.209 6200 A CA 2.726 54.749 52.037 -0.022 0.000 0.639 6200 A CB -1.926 17.073 19.000 -0.002 0.000 0.835 6200 A HN 0.614 nan 8.150 nan 0.000 0.450 6201 T N 0.000 114.524 114.554 -0.051 0.000 2.684 6201 T HA -0.159 4.189 4.350 -0.003 0.000 0.267 6201 T C 1.847 176.401 174.700 -0.243 0.000 1.036 6201 T CA 1.510 63.544 62.100 -0.110 0.000 1.148 6201 T CB -0.491 68.332 68.868 -0.074 0.000 0.863 6201 T HN 0.323 nan 8.240 nan 0.000 0.436 6202 L N 1.065 122.175 121.223 -0.189 0.000 2.013 6202 L HA -0.048 4.290 4.340 -0.003 0.000 0.212 6202 L C 2.160 178.899 176.870 -0.217 0.000 1.073 6202 L CA 1.665 56.369 54.840 -0.227 0.000 0.753 6202 L CB -0.851 41.126 42.059 -0.138 0.000 0.890 6202 L HN 0.267 nan 8.230 nan 0.000 0.432 6203 L N -1.536 119.611 121.223 -0.127 0.000 1.988 6203 L HA -0.188 4.150 4.340 -0.003 0.000 0.207 6203 L C 2.363 179.181 176.870 -0.085 0.000 1.071 6203 L CA 1.778 56.575 54.840 -0.072 0.000 0.744 6203 L CB -1.399 40.652 42.059 -0.014 0.000 0.893 6203 L HN 0.252 nan 8.230 nan 0.000 0.433 6204 T N 0.994 115.492 114.554 -0.094 0.000 2.665 6204 T HA -0.286 4.063 4.350 -0.003 0.000 0.268 6204 T C 1.804 176.315 174.700 -0.315 0.000 1.035 6204 T CA 2.312 64.338 62.100 -0.123 0.000 1.151 6204 T CB -0.404 68.419 68.868 -0.074 0.000 0.862 6204 T HN 0.472 nan 8.240 nan 0.000 0.438 6205 M N -0.019 119.239 119.600 -0.570 0.000 2.319 6205 M HA 0.069 4.548 4.480 -0.003 0.000 0.265 6205 M C 2.177 178.180 176.300 -0.495 0.000 1.068 6205 M CA 1.312 56.054 55.300 -0.929 0.000 1.118 6205 M CB -0.853 30.683 32.600 -1.773 0.000 1.395 6205 M HN 0.186 nan 8.290 nan 0.000 0.435 6206 C N 1.196 120.280 119.300 -0.361 0.000 2.544 6206 C HA 0.278 4.736 4.460 -0.003 0.000 0.280 6206 C C 3.262 178.202 174.990 -0.083 0.000 1.295 6206 C CA 0.815 59.702 59.018 -0.218 0.000 1.702 6206 C CB -0.937 26.687 27.740 -0.192 0.000 2.090 6206 C HN 0.747 nan 8.230 nan 0.000 0.493 6207 A N 1.255 124.056 122.820 -0.032 0.000 1.986 6207 A HA -0.189 4.129 4.320 -0.003 0.000 0.220 6207 A C 2.161 179.838 177.584 0.155 0.000 1.171 6207 A CA 2.489 54.590 52.037 0.107 0.000 0.640 6207 A CB -0.660 18.478 19.000 0.230 0.000 0.811 6207 A HN 0.740 nan 8.150 nan 0.000 0.451 6208 S N -2.102 113.573 115.700 -0.041 0.000 2.535 6208 S HA 0.135 4.603 4.470 -0.003 0.000 0.214 6208 S C 1.200 175.776 174.600 -0.040 0.000 0.980 6208 S CA 0.399 58.526 58.200 -0.121 0.000 0.907 6208 S CB 0.081 62.943 63.200 -0.564 0.000 0.790 6208 S HN 0.661 nan 8.310 nan 0.000 0.510 6209 Q N 0.487 120.267 119.800 -0.034 0.000 2.171 6209 Q HA 0.367 4.705 4.340 -0.003 0.000 0.218 6209 Q C 0.582 176.595 176.000 0.020 0.000 0.822 6209 Q CA 0.104 55.904 55.803 -0.006 0.000 0.987 6209 Q CB 1.086 29.807 28.738 -0.028 0.000 1.144 6209 Q HN 0.662 nan 8.270 nan 0.000 0.494 6210 G N 1.643 110.464 108.800 0.035 0.000 2.212 6210 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.255 6210 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.255 6210 G C -0.699 174.237 174.900 0.060 0.000 1.062 6210 G CA -0.285 44.846 45.100 0.051 0.000 0.815 6210 G HN 0.114 nan 8.290 nan 0.000 0.497 6211 L N 0.444 121.703 121.223 0.059 0.000 2.343 6211 L HA 0.507 4.845 4.340 -0.003 0.000 0.278 6211 L C 0.979 177.921 176.870 0.121 0.000 0.996 6211 L CA -1.248 53.658 54.840 0.111 0.000 0.831 6211 L CB 1.417 43.536 42.059 0.100 0.000 1.232 6211 L HN 0.254 nan 8.230 nan 0.000 0.413 6212 R N 2.092 122.671 120.500 0.133 0.000 2.502 6212 R HA 0.486 4.824 4.340 -0.003 0.000 0.292 6212 R C -0.241 176.154 176.300 0.160 0.000 0.998 6212 R CA 0.100 56.269 56.100 0.114 0.000 1.056 6212 R CB 0.556 30.904 30.300 0.080 0.000 0.939 6212 R HN 0.743 nan 8.270 nan 0.000 0.411 6213 A N 1.955 124.841 122.820 0.111 0.000 2.498 6213 A HA 0.819 5.137 4.320 -0.003 0.000 0.298 6213 A C -0.481 177.144 177.584 0.070 0.000 1.075 6213 A CA -0.332 51.768 52.037 0.106 0.000 0.714 6213 A CB 2.311 21.332 19.000 0.035 0.000 1.299 6213 A HN 0.748 nan 8.150 nan 0.000 0.407 6214 G N -0.092 108.747 108.800 0.066 0.000 2.827 6214 G HA2 0.677 4.636 3.960 -0.003 0.000 0.296 6214 G HA3 0.677 4.636 3.960 -0.003 0.000 0.296 6214 G C -1.334 173.585 174.900 0.031 0.000 1.362 6214 G CA -0.498 44.626 45.100 0.040 0.000 0.809 6214 G HN 0.704 nan 8.290 nan 0.000 0.522 6215 M N 0.911 120.524 119.600 0.021 0.000 2.396 6215 M HA 0.269 4.748 4.480 -0.003 0.000 0.222 6215 M C -1.723 174.585 176.300 0.014 0.000 0.972 6215 M CA -0.319 54.992 55.300 0.017 0.000 0.887 6215 M CB 1.138 33.745 32.600 0.011 0.000 2.378 6215 M HN 0.614 nan 8.290 nan 0.000 0.446 6216 V N 3.102 123.025 119.914 0.015 0.000 2.960 6216 V HA 1.077 5.195 4.120 -0.003 0.000 0.315 6216 V C -1.184 174.921 176.094 0.019 0.000 1.087 6216 V CA 0.076 62.386 62.300 0.016 0.000 0.982 6216 V CB 2.069 33.900 31.823 0.013 0.000 1.039 6216 V HN 1.060 nan 8.190 nan 0.000 0.437 6217 A N 2.953 125.787 122.820 0.024 0.000 2.567 6217 A HA 0.876 5.194 4.320 -0.003 0.000 0.291 6217 A C -0.523 177.084 177.584 0.037 0.000 1.048 6217 A CA -0.057 51.995 52.037 0.026 0.000 0.661 6217 A CB 1.094 20.105 19.000 0.019 0.000 1.288 6217 A HN 1.824 nan 8.150 nan 0.000 0.424 6218 G N -0.938 107.886 108.800 0.039 0.000 2.630 6218 G HA2 0.675 4.634 3.960 -0.003 0.000 0.296 6218 G HA3 0.675 4.634 3.960 -0.003 0.000 0.296 6218 G C -0.930 173.995 174.900 0.043 0.000 1.285 6218 G CA -0.312 44.822 45.100 0.056 0.000 0.958 6218 G HN 1.532 nan 8.290 nan 0.000 0.479 6219 V N 0.888 120.834 119.914 0.053 0.000 2.368 6219 V HA 0.282 4.401 4.120 -0.003 0.000 0.266 6219 V C 0.978 177.090 176.094 0.030 0.000 1.045 6219 V CA -0.425 61.896 62.300 0.035 0.000 0.899 6219 V CB 0.574 32.419 31.823 0.036 0.000 1.006 6219 V HN 0.735 nan 8.190 nan 0.000 0.470 6220 I N 2.804 123.382 120.570 0.014 0.000 3.874 6220 I HA 0.712 4.880 4.170 -0.003 0.000 0.331 6220 I C -0.065 176.057 176.117 0.007 0.000 1.489 6220 I CA -0.257 61.049 61.300 0.010 0.000 1.187 6220 I CB 0.828 38.828 38.000 0.001 0.000 1.150 6220 I HN 0.444 nan 8.210 nan 0.000 0.412 6221 V N 0.679 120.599 119.914 0.010 0.000 2.782 6221 V HA 0.142 4.260 4.120 -0.003 0.000 0.249 6221 V C -1.162 174.937 176.094 0.008 0.000 1.793 6221 V CA -0.544 61.761 62.300 0.008 0.000 0.874 6221 V CB 1.769 33.593 31.823 0.002 0.000 1.347 6221 V HN 0.324 nan 8.190 nan 0.000 0.465 6222 N N 5.042 123.748 118.700 0.009 0.000 2.652 6222 N HA 0.103 4.842 4.740 -0.003 0.000 0.259 6222 N C 1.484 176.999 175.510 0.009 0.000 1.240 6222 N CA 0.535 53.588 53.050 0.005 0.000 0.951 6222 N CB -0.282 38.208 38.487 0.004 0.000 1.281 6222 N HN 0.751 nan 8.380 nan 0.000 0.507 6223 R N 0.365 120.872 120.500 0.012 0.000 2.343 6223 R HA -0.373 3.965 4.340 -0.003 0.000 0.192 6223 R C 1.371 177.691 176.300 0.034 0.000 0.995 6223 R CA 3.158 59.272 56.100 0.024 0.000 0.377 6223 R CB -1.425 28.898 30.300 0.037 0.000 0.707 6223 R HN 0.428 nan 8.270 nan 0.000 0.254 6224 T N -0.850 113.726 114.554 0.037 0.000 2.698 6224 T HA -0.123 4.225 4.350 -0.003 0.000 0.260 6224 T C 1.403 176.118 174.700 0.024 0.000 1.044 6224 T CA 0.813 62.936 62.100 0.038 0.000 1.149 6224 T CB -0.480 68.408 68.868 0.034 0.000 0.864 6224 T HN 0.368 nan 8.240 nan 0.000 0.419 6225 Q N 2.784 122.591 119.800 0.011 0.000 2.580 6225 Q HA 0.015 4.354 4.340 -0.003 0.000 0.232 6225 Q C -0.619 175.389 176.000 0.014 0.000 1.326 6225 Q CA 0.109 55.917 55.803 0.009 0.000 0.887 6225 Q CB -0.552 28.185 28.738 -0.001 0.000 1.617 6225 Q HN 0.621 nan 8.270 nan 0.000 0.554 6226 Q N 1.884 121.695 119.800 0.018 0.000 3.116 6226 Q HA -0.199 4.139 4.340 -0.003 0.000 0.334 6226 Q C -0.454 175.555 176.000 0.016 0.000 1.149 6226 Q CA 0.928 56.743 55.803 0.019 0.000 1.099 6226 Q CB -0.330 28.419 28.738 0.018 0.000 1.081 6226 Q HN 0.430 nan 8.270 nan 0.000 0.396 6227 E N 1.926 122.136 120.200 0.016 0.000 2.433 6227 E HA 0.766 5.114 4.350 -0.003 0.000 0.273 6227 E C -1.323 175.287 176.600 0.015 0.000 0.950 6227 E CA -1.052 55.357 56.400 0.015 0.000 0.796 6227 E CB 1.446 31.154 29.700 0.014 0.000 1.330 6227 E HN 0.425 nan 8.360 nan 0.000 0.455 6228 I N 0.086 120.664 120.570 0.015 0.000 2.667 6228 I HA 0.481 4.649 4.170 -0.003 0.000 0.288 6228 I C -2.578 173.547 176.117 0.013 0.000 1.267 6228 I CA -2.055 59.254 61.300 0.015 0.000 1.055 6228 I CB 1.586 39.596 38.000 0.016 0.000 1.294 6228 I HN 0.391 nan 8.210 nan 0.000 0.429 6229 P HA 0.217 nan 4.420 nan 0.000 0.271 6229 P C -1.221 176.084 177.300 0.008 0.000 1.244 6229 P CA 0.002 63.108 63.100 0.009 0.000 0.793 6229 P CB 0.907 32.611 31.700 0.007 0.000 0.984 6230 N N -2.687 116.015 118.700 0.003 0.000 2.710 6230 N HA 0.425 5.164 4.740 -0.003 0.000 0.257 6230 N C 0.677 176.184 175.510 -0.005 0.000 1.327 6230 N CA -0.414 52.637 53.050 0.001 0.000 0.861 6230 N CB 0.717 39.206 38.487 0.003 0.000 1.532 6230 N HN 0.169 nan 8.380 nan 0.000 0.499 6231 A N 0.983 123.800 122.820 -0.006 0.000 1.884 6231 A HA -0.257 4.061 4.320 -0.003 0.000 0.219 6231 A C 1.587 179.161 177.584 -0.015 0.000 1.197 6231 A CA 2.069 54.100 52.037 -0.011 0.000 0.637 6231 A CB -1.184 17.811 19.000 -0.008 0.000 0.827 6231 A HN 0.867 nan 8.150 nan 0.000 0.450 6232 E N -0.983 119.211 120.200 -0.010 0.000 2.048 6232 E HA -0.253 4.095 4.350 -0.003 0.000 0.202 6232 E C 2.307 178.897 176.600 -0.017 0.000 1.021 6232 E CA 2.142 58.535 56.400 -0.011 0.000 0.825 6232 E CB -0.601 29.097 29.700 -0.004 0.000 0.756 6232 E HN 0.872 nan 8.360 nan 0.000 0.454 6233 T N -0.762 113.784 114.554 -0.013 0.000 2.781 6233 T HA -0.076 4.272 4.350 -0.003 0.000 0.252 6233 T C 2.055 176.731 174.700 -0.040 0.000 1.039 6233 T CA 0.806 62.895 62.100 -0.017 0.000 1.147 6233 T CB -0.333 68.535 68.868 0.000 0.000 0.865 6233 T HN 0.022 nan 8.240 nan 0.000 0.423 6234 M N 0.455 120.038 119.600 -0.030 0.000 2.195 6234 M HA -0.202 4.276 4.480 -0.003 0.000 0.254 6234 M C 2.306 178.566 176.300 -0.065 0.000 1.083 6234 M CA 1.719 56.996 55.300 -0.037 0.000 1.069 6234 M CB -0.155 32.432 32.600 -0.022 0.000 1.364 6234 M HN 0.160 nan 8.290 nan 0.000 0.403 6235 K N 0.105 120.462 120.400 -0.072 0.000 2.031 6235 K HA -0.160 4.159 4.320 -0.003 0.000 0.205 6235 K C 1.769 178.274 176.600 -0.158 0.000 1.049 6235 K CA 1.628 57.861 56.287 -0.090 0.000 0.939 6235 K CB -0.583 31.877 32.500 -0.067 0.000 0.717 6235 K HN 0.536 nan 8.250 nan 0.000 0.438 6236 Q N 0.013 119.700 119.800 -0.189 0.000 2.077 6236 Q HA -0.159 4.179 4.340 -0.003 0.000 0.206 6236 Q C 1.633 177.161 176.000 -0.786 0.000 0.989 6236 Q CA 2.677 58.262 55.803 -0.363 0.000 0.853 6236 Q CB -0.100 28.506 28.738 -0.220 0.000 0.907 6236 Q HN 0.312 nan 8.270 nan 0.000 0.418 6237 T N 0.774 115.044 114.554 -0.473 0.000 2.652 6237 T HA -0.180 4.169 4.350 -0.003 0.000 0.267 6237 T C 1.409 175.982 174.700 -0.213 0.000 1.039 6237 T CA 1.628 63.543 62.100 -0.309 0.000 1.153 6237 T CB -0.312 68.525 68.868 -0.051 0.000 0.863 6237 T HN 0.421 nan 8.240 nan 0.000 0.428 6238 E N 0.787 120.896 120.200 -0.152 0.000 2.333 6238 E HA -0.072 4.276 4.350 -0.003 0.000 0.198 6238 E C 2.354 178.898 176.600 -0.094 0.000 1.007 6238 E CA 0.798 57.146 56.400 -0.088 0.000 0.845 6238 E CB -0.047 29.612 29.700 -0.069 0.000 0.766 6238 E HN 0.393 nan 8.360 nan 0.000 0.507 6239 S N -0.142 115.456 115.700 -0.170 0.000 2.388 6239 S HA -0.077 4.392 4.470 -0.003 0.000 0.223 6239 S C 1.567 176.162 174.600 -0.008 0.000 1.034 6239 S CA 0.357 58.493 58.200 -0.106 0.000 0.963 6239 S CB -0.149 62.971 63.200 -0.135 0.000 0.827 6239 S HN 0.343 nan 8.310 nan 0.000 0.481 6240 H N 2.139 121.202 119.070 -0.013 0.000 2.321 6240 H HA -0.040 4.514 4.556 -0.003 0.000 0.295 6240 H C 2.363 177.682 175.328 -0.014 0.000 1.102 6240 H CA 1.457 57.497 56.048 -0.013 0.000 1.266 6240 H CB -0.856 28.901 29.762 -0.010 0.000 1.363 6240 H HN 0.448 nan 8.280 nan 0.000 0.492 6241 A N 0.284 123.170 122.820 0.111 0.000 1.898 6241 A HA -0.024 4.294 4.320 -0.003 0.000 0.214 6241 A C 2.733 180.332 177.584 0.025 0.000 1.183 6241 A CA 1.133 53.202 52.037 0.055 0.000 0.622 6241 A CB -0.938 18.085 19.000 0.037 0.000 0.824 6241 A HN 0.269 nan 8.150 nan 0.000 0.444 6242 V N 0.194 120.113 119.914 0.007 0.000 2.392 6242 V HA -0.278 3.840 4.120 -0.003 0.000 0.249 6242 V C 2.332 178.424 176.094 -0.003 0.000 1.059 6242 V CA 2.878 65.172 62.300 -0.010 0.000 1.051 6242 V CB -0.483 31.322 31.823 -0.029 0.000 0.658 6242 V HN 0.640 nan 8.190 nan 0.000 0.455 6243 K N -0.909 119.497 120.400 0.011 0.000 2.021 6243 K HA -0.074 4.244 4.320 -0.003 0.000 0.205 6243 K C 2.026 178.631 176.600 0.009 0.000 1.047 6243 K CA 1.539 57.833 56.287 0.011 0.000 0.943 6243 K CB -0.206 32.309 32.500 0.026 0.000 0.725 6243 K HN 0.411 nan 8.250 nan 0.000 0.439 6244 I N 1.111 121.691 120.570 0.017 0.000 2.236 6244 I HA -0.237 3.932 4.170 -0.003 0.000 0.249 6244 I C 2.168 178.284 176.117 -0.002 0.000 1.102 6244 I CA 1.073 62.376 61.300 0.005 0.000 1.365 6244 I CB -0.684 37.322 38.000 0.009 0.000 1.051 6244 I HN 0.013 nan 8.210 nan 0.000 0.420 6245 V N -0.775 119.140 119.914 0.001 0.000 3.306 6245 V HA -0.032 4.086 4.120 -0.003 0.000 0.264 6245 V C 2.009 178.099 176.094 -0.008 0.000 1.149 6245 V CA 0.656 62.954 62.300 -0.003 0.000 1.143 6245 V CB 0.361 32.185 31.823 0.001 0.000 0.767 6245 V HN 0.196 nan 8.190 nan 0.000 0.476 6246 V N -0.897 119.012 119.914 -0.009 0.000 2.795 6246 V HA 0.036 4.155 4.120 -0.003 0.000 0.243 6246 V C 2.478 178.564 176.094 -0.012 0.000 1.069 6246 V CA 1.114 63.408 62.300 -0.011 0.000 1.089 6246 V CB 0.006 31.823 31.823 -0.011 0.000 0.756 6246 V HN 0.427 nan 8.190 nan 0.000 0.471 6247 E N 1.076 121.269 120.200 -0.011 0.000 2.072 6247 E HA -0.146 4.202 4.350 -0.003 0.000 0.191 6247 E C 2.270 178.859 176.600 -0.019 0.000 0.985 6247 E CA 1.583 57.975 56.400 -0.014 0.000 0.801 6247 E CB -0.325 29.367 29.700 -0.013 0.000 0.750 6247 E HN 0.486 nan 8.360 nan 0.000 0.452 6248 A N 1.131 123.939 122.820 -0.020 0.000 1.877 6248 A HA -0.123 4.195 4.320 -0.003 0.000 0.216 6248 A C 2.444 180.013 177.584 -0.025 0.000 1.186 6248 A CA 2.436 54.458 52.037 -0.025 0.000 0.620 6248 A CB -0.880 18.107 19.000 -0.023 0.000 0.822 6248 A HN 0.305 nan 8.150 nan 0.000 0.443 6249 A N -0.466 122.341 122.820 -0.022 0.000 2.024 6249 A HA -0.197 4.121 4.320 -0.003 0.000 0.220 6249 A C 2.224 179.793 177.584 -0.025 0.000 1.164 6249 A CA 1.755 53.777 52.037 -0.025 0.000 0.643 6249 A CB -0.555 18.431 19.000 -0.025 0.000 0.806 6249 A HN 0.589 nan 8.150 nan 0.000 0.451 6250 R N -0.309 120.178 120.500 -0.022 0.000 2.073 6250 R HA -0.134 4.204 4.340 -0.003 0.000 0.234 6250 R C 2.022 178.309 176.300 -0.022 0.000 1.134 6250 R CA 1.737 57.825 56.100 -0.020 0.000 0.952 6250 R CB -0.219 30.072 30.300 -0.017 0.000 0.850 6250 R HN 0.447 nan 8.270 nan 0.000 0.433 6251 R N 0.239 120.724 120.500 -0.025 0.000 2.316 6251 R HA 0.025 4.364 4.340 -0.003 0.000 0.202 6251 R C 1.650 177.934 176.300 -0.027 0.000 1.029 6251 R CA 0.578 56.662 56.100 -0.027 0.000 1.018 6251 R CB 0.027 30.307 30.300 -0.034 0.000 0.888 6251 R HN 0.295 nan 8.270 nan 0.000 0.471 6252 L N -0.019 121.188 121.223 -0.027 0.000 2.592 6252 L HA 0.173 4.512 4.340 -0.003 0.000 0.227 6252 L C -0.069 176.787 176.870 -0.023 0.000 1.127 6252 L CA -0.109 54.716 54.840 -0.025 0.000 0.884 6252 L CB -0.114 41.929 42.059 -0.027 0.000 1.065 6252 L HN 0.010 nan 8.230 nan 0.000 0.457 6253 L N 0.000 121.210 121.223 -0.022 0.000 2.949 6253 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 6253 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 6253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 6253 L HN 0.000 nan 8.230 nan 0.000 0.502