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 2g4j_1_A DATA FIRST_RESID 1 DATA SEQUENCE NYQPTPEDRF TFGLWTVGWQ GRDPFGDATR RALDPVESVR RLAELGAHGV DATA SEQUENCE TFHDDDLIPF GSSDSEREEH VKRFRQALDD TGMKVPMATT NLFTHPVFKD DATA SEQUENCE GGFTANDRDV RRYALRKTIR NIDLAVELGA ETYVAWGGRE GAESGGAKDV DATA SEQUENCE RDALDRMKEA FDLLGEYVTS QGYDIRFAIE PKPNEPRGDI LLPTVGHALA DATA SEQUENCE FIERLERPEL YGVNPEVGHE QMAGLNFPHG IAQALWAGKL FHIDLNGQNG DATA SEQUENCE IKYDQDLRFG AGDLRAAFWL VDLLESAGYS GPRHFDFKPP RTEDFDGVWA DATA SEQUENCE SAAGCMRNYL ILKERAAAFR ADPEVQEALR ASRLDELARP TAADGLQALL DATA SEQUENCE DDRSAFEEFD VDAAAARGMA FERLDQLAMD HLLGAR 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.488 175.510 -0.037 0.000 1.280 1 N CA 0.000 52.949 53.050 -0.168 0.000 0.885 1 N CB 0.000 38.364 38.487 -0.205 0.000 1.341 2 Y N -1.919 118.424 120.300 0.071 0.000 3.389 2 Y HA -0.217 4.336 4.550 0.005 0.000 0.213 2 Y C -0.308 175.654 175.900 0.104 0.000 1.272 2 Y CA 0.454 58.612 58.100 0.097 0.000 1.444 2 Y CB -1.999 36.513 38.460 0.087 0.000 1.445 2 Y HN 0.577 nan 8.280 nan 0.000 0.583 3 Q N 1.804 121.709 119.800 0.175 0.000 2.314 3 Q HA 0.320 4.663 4.340 0.004 0.000 0.257 3 Q C -1.907 174.209 176.000 0.193 0.000 0.975 3 Q CA -1.720 54.175 55.803 0.153 0.000 0.933 3 Q CB 1.011 29.805 28.738 0.093 0.000 1.195 3 Q HN 0.194 nan 8.270 nan 0.000 0.426 4 P HA 0.095 nan 4.420 nan 0.000 0.271 4 P C -0.382 177.057 177.300 0.233 0.000 1.218 4 P CA -0.050 63.248 63.100 0.330 0.000 0.780 4 P CB 0.776 32.717 31.700 0.401 0.000 0.901 5 T N -1.832 112.847 114.554 0.208 0.000 2.901 5 T HA 0.459 4.812 4.350 0.004 0.000 0.293 5 T C -2.318 172.462 174.700 0.134 0.000 1.084 5 T CA -2.245 59.939 62.100 0.139 0.000 1.008 5 T CB 1.442 70.361 68.868 0.085 0.000 1.170 5 T HN -0.025 nan 8.240 nan 0.000 0.509 6 P HA -0.126 nan 4.420 nan 0.000 0.219 6 P C 1.517 178.870 177.300 0.088 0.000 1.146 6 P CA 0.931 64.137 63.100 0.177 0.000 0.808 6 P CB 0.047 31.851 31.700 0.173 0.000 0.779 7 E N -0.497 119.709 120.200 0.010 0.000 2.333 7 E HA -0.191 4.162 4.350 0.004 0.000 0.198 7 E C 0.812 177.282 176.600 -0.216 0.000 1.007 7 E CA 1.037 57.385 56.400 -0.086 0.000 0.845 7 E CB -1.017 28.652 29.700 -0.052 0.000 0.766 7 E HN 0.317 nan 8.360 nan 0.000 0.507 8 D N 1.496 121.741 120.400 -0.257 0.000 2.310 8 D HA -0.065 4.577 4.640 0.004 0.000 0.212 8 D C 0.394 176.191 176.300 -0.838 0.000 0.965 8 D CA 0.477 54.133 54.000 -0.575 0.000 0.879 8 D CB -0.092 40.288 40.800 -0.699 0.000 0.921 8 D HN 0.215 nan 8.370 nan 0.000 0.510 9 R N -0.988 119.159 120.500 -0.589 0.000 3.776 9 R HA -0.177 4.165 4.340 0.004 0.000 0.312 9 R C -0.693 175.397 176.300 -0.350 0.000 1.181 9 R CA 0.058 55.783 56.100 -0.624 0.000 0.836 9 R CB -2.457 27.453 30.300 -0.650 0.000 1.324 9 R HN 0.085 nan 8.270 nan 0.000 0.501 10 F N 1.377 121.302 119.950 -0.042 0.000 2.504 10 F HA 0.208 4.736 4.527 0.003 0.000 0.369 10 F C 1.601 177.484 175.800 0.138 0.000 1.082 10 F CA 0.370 58.369 58.000 -0.001 0.000 1.216 10 F CB 0.846 39.962 39.000 0.194 0.000 1.108 10 F HN 0.022 nan 8.300 nan 0.000 0.554 11 T N 0.393 115.059 114.554 0.186 0.000 2.916 11 T HA 0.813 5.166 4.350 0.004 0.000 0.292 11 T C -1.080 173.625 174.700 0.009 0.000 1.055 11 T CA -0.818 61.446 62.100 0.273 0.000 1.009 11 T CB 1.612 70.687 68.868 0.345 0.000 1.118 11 T HN 0.173 nan 8.240 nan 0.000 0.497 12 F N -0.068 120.035 119.950 0.255 0.000 2.578 12 F HA 0.662 5.191 4.527 0.003 0.000 0.311 12 F C 0.879 176.660 175.800 -0.033 0.000 1.094 12 F CA -0.784 57.264 58.000 0.079 0.000 0.923 12 F CB 2.211 41.312 39.000 0.167 0.000 1.230 12 F HN 1.045 nan 8.300 nan 0.000 0.450 13 G N 2.376 110.996 108.800 -0.300 0.000 2.483 13 G HA2 0.325 4.288 3.960 0.004 0.000 0.248 13 G HA3 0.325 4.288 3.960 0.004 0.000 0.248 13 G C 0.840 175.467 174.900 -0.455 0.000 1.248 13 G CA -0.498 44.068 45.100 -0.891 0.000 0.838 13 G HN 0.825 nan 8.290 nan 0.000 0.566 14 L N 0.623 121.848 121.223 0.003 0.000 2.127 14 L HA -0.092 4.250 4.340 0.004 0.000 0.211 14 L C 2.455 179.451 176.870 0.210 0.000 1.089 14 L CA 1.389 56.355 54.840 0.210 0.000 0.757 14 L CB -0.247 42.020 42.059 0.346 0.000 0.899 14 L HN 0.943 nan 8.230 nan 0.000 0.434 15 W N -0.359 121.116 121.300 0.291 0.000 3.077 15 W HA -0.001 4.662 4.660 0.004 0.000 0.245 15 W C 2.086 178.712 176.519 0.178 0.000 1.316 15 W CA 0.753 58.254 57.345 0.260 0.000 1.537 15 W CB -1.216 28.435 29.460 0.317 0.000 1.131 15 W HN 0.045 nan 8.180 nan 0.000 0.695 16 T N -0.742 113.611 114.554 -0.335 0.000 2.896 16 T HA -0.149 4.203 4.350 0.004 0.000 0.238 16 T C 1.905 176.443 174.700 -0.269 0.000 1.045 16 T CA 1.893 63.763 62.100 -0.383 0.000 1.248 16 T CB -1.185 67.442 68.868 -0.402 0.000 0.955 16 T HN 0.286 nan 8.240 nan 0.000 0.416 17 V N 0.538 120.346 119.914 -0.177 0.000 2.720 17 V HA 0.203 4.325 4.120 0.004 0.000 0.256 17 V C 2.532 178.603 176.094 -0.038 0.000 1.082 17 V CA 1.692 63.881 62.300 -0.184 0.000 1.101 17 V CB -1.722 29.985 31.823 -0.193 0.000 0.693 17 V HN 0.663 nan 8.190 nan 0.000 0.479 18 G N -1.304 107.554 108.800 0.097 0.000 2.920 18 G HA2 -0.089 3.873 3.960 0.004 0.000 0.208 18 G HA3 -0.089 3.873 3.960 0.004 0.000 0.208 18 G C 0.262 175.302 174.900 0.234 0.000 1.159 18 G CA -0.293 44.920 45.100 0.189 0.000 0.784 18 G HN 0.666 nan 8.290 nan 0.000 0.535 19 W N 1.757 123.064 121.300 0.012 0.000 2.397 19 W HA 0.226 4.888 4.660 0.003 0.000 0.327 19 W C 1.108 177.624 176.519 -0.005 0.000 1.421 19 W CA -0.438 56.919 57.345 0.020 0.000 1.288 19 W CB 0.596 30.037 29.460 -0.031 0.000 1.312 19 W HN 0.145 nan 8.180 nan 0.000 0.559 20 Q N 4.100 123.661 119.800 -0.399 0.000 2.472 20 Q HA 0.093 4.435 4.340 0.004 0.000 0.208 20 Q C 1.636 177.129 176.000 -0.844 0.000 0.958 20 Q CA 0.869 56.394 55.803 -0.463 0.000 0.932 20 Q CB 0.096 28.694 28.738 -0.235 0.000 1.007 20 Q HN 1.006 nan 8.270 nan 0.000 0.508 21 G N 1.762 109.449 108.800 -1.855 0.000 2.141 21 G HA2 -0.286 3.676 3.960 0.004 0.000 0.231 21 G HA3 -0.286 3.676 3.960 0.004 0.000 0.231 21 G C 0.020 174.359 174.900 -0.935 0.000 0.984 21 G CA -0.109 43.856 45.100 -1.891 0.000 0.660 21 G HN 0.257 nan 8.290 nan 0.000 0.525 22 R N 0.988 121.130 120.500 -0.595 0.000 2.316 22 R HA 0.458 4.800 4.340 0.004 0.000 0.314 22 R C 0.142 176.540 176.300 0.164 0.000 1.069 22 R CA 0.533 56.556 56.100 -0.129 0.000 0.959 22 R CB 0.285 30.549 30.300 -0.060 0.000 0.987 22 R HN 0.479 nan 8.270 nan 0.000 0.446 23 D N 4.090 124.575 120.400 0.141 0.000 2.687 23 D HA 0.335 4.977 4.640 0.004 0.000 0.264 23 D C -2.012 174.317 176.300 0.047 0.000 1.091 23 D CA -1.713 52.410 54.000 0.205 0.000 1.123 23 D CB 0.741 41.710 40.800 0.281 0.000 1.407 23 D HN 0.169 nan 8.370 nan 0.000 0.591 24 P HA 0.066 nan 4.420 nan 0.000 0.222 24 P C 0.311 177.281 177.300 -0.549 0.000 1.147 24 P CA 0.984 63.870 63.100 -0.356 0.000 0.790 24 P CB -0.049 31.296 31.700 -0.593 0.000 0.780 25 F N -1.299 118.641 119.950 -0.017 0.000 2.683 25 F HA 0.488 5.017 4.527 0.004 0.000 0.306 25 F C 1.174 176.960 175.800 -0.024 0.000 1.102 25 F CA -0.312 57.673 58.000 -0.025 0.000 1.244 25 F CB 0.770 39.747 39.000 -0.039 0.000 1.029 25 F HN -0.166 nan 8.300 nan 0.000 0.545 26 G N -0.607 108.250 108.800 0.096 0.000 2.733 26 G HA2 0.422 4.384 3.960 0.004 0.000 0.297 26 G HA3 0.422 4.384 3.960 0.004 0.000 0.297 26 G C -1.664 173.230 174.900 -0.011 0.000 1.422 26 G CA -0.600 44.527 45.100 0.045 0.000 0.942 26 G HN -0.230 nan 8.290 nan 0.000 0.510 27 D N 0.295 120.675 120.400 -0.033 0.000 2.383 27 D HA 0.512 5.154 4.640 0.004 0.000 0.248 27 D C 1.025 177.256 176.300 -0.115 0.000 1.170 27 D CA 0.264 54.227 54.000 -0.061 0.000 0.977 27 D CB 1.345 42.117 40.800 -0.048 0.000 1.120 27 D HN 0.625 nan 8.370 nan 0.000 0.481 28 A N 0.019 122.756 122.820 -0.138 0.000 2.565 28 A HA 0.207 4.529 4.320 0.004 0.000 0.237 28 A C 1.165 178.630 177.584 -0.198 0.000 1.053 28 A CA 0.503 52.413 52.037 -0.211 0.000 0.755 28 A CB -0.123 18.777 19.000 -0.167 0.000 0.980 28 A HN 0.616 nan 8.150 nan 0.000 0.506 29 T N -0.192 114.201 114.554 -0.269 0.000 3.023 29 T HA 0.313 4.665 4.350 0.004 0.000 0.253 29 T C 0.629 175.170 174.700 -0.265 0.000 1.038 29 T CA 0.037 61.998 62.100 -0.232 0.000 0.962 29 T CB 0.028 68.756 68.868 -0.233 0.000 1.018 29 T HN 0.667 nan 8.240 nan 0.000 0.521 30 R N 1.261 121.582 120.500 -0.298 0.000 2.725 30 R HA 0.552 4.894 4.340 0.004 0.000 0.277 30 R C -0.496 175.738 176.300 -0.110 0.000 0.987 30 R CA -1.070 54.825 56.100 -0.343 0.000 0.901 30 R CB 2.327 32.270 30.300 -0.595 0.000 1.207 30 R HN 0.378 nan 8.270 nan 0.000 0.463 31 R N 0.927 121.474 120.500 0.078 0.000 2.707 31 R HA 0.512 4.854 4.340 0.004 0.000 0.270 31 R C -0.221 176.224 176.300 0.243 0.000 1.083 31 R CA -0.394 55.809 56.100 0.172 0.000 1.182 31 R CB 0.399 30.831 30.300 0.219 0.000 1.084 31 R HN 0.539 nan 8.270 nan 0.000 0.528 32 A N 2.217 125.129 122.820 0.152 0.000 2.445 32 A HA 0.275 4.597 4.320 0.004 0.000 0.242 32 A C -0.003 177.672 177.584 0.151 0.000 1.075 32 A CA -0.546 51.579 52.037 0.146 0.000 0.777 32 A CB 0.180 19.243 19.000 0.105 0.000 1.013 32 A HN 0.607 nan 8.150 nan 0.000 0.493 33 L N 1.649 122.961 121.223 0.148 0.000 2.307 33 L HA 0.238 4.580 4.340 0.004 0.000 0.282 33 L C 0.163 177.094 176.870 0.102 0.000 1.051 33 L CA -0.813 54.080 54.840 0.089 0.000 0.804 33 L CB 1.289 43.426 42.059 0.131 0.000 1.197 33 L HN 0.736 nan 8.230 nan 0.000 0.431 34 D N 4.355 124.801 120.400 0.077 0.000 2.417 34 D HA 0.061 4.704 4.640 0.004 0.000 0.250 34 D C -1.682 174.697 176.300 0.131 0.000 1.166 34 D CA -1.620 52.439 54.000 0.099 0.000 0.881 34 D CB 1.759 42.604 40.800 0.075 0.000 1.164 34 D HN 0.203 nan 8.370 nan 0.000 0.467 35 P HA -0.174 nan 4.420 nan 0.000 0.217 35 P C 1.572 179.020 177.300 0.248 0.000 1.148 35 P CA 0.584 63.808 63.100 0.208 0.000 0.834 35 P CB 0.315 32.106 31.700 0.152 0.000 0.783 36 V N 0.078 120.112 119.914 0.200 0.000 2.295 36 V HA -0.266 3.856 4.120 0.004 0.000 0.246 36 V C 2.533 178.666 176.094 0.065 0.000 1.049 36 V CA 2.191 64.573 62.300 0.136 0.000 1.024 36 V CB -1.118 30.763 31.823 0.096 0.000 0.648 36 V HN 0.226 nan 8.190 nan 0.000 0.447 37 E N 0.099 120.330 120.200 0.051 0.000 2.077 37 E HA -0.206 4.146 4.350 0.004 0.000 0.193 37 E C 2.270 178.863 176.600 -0.012 0.000 0.989 37 E CA 1.682 58.079 56.400 -0.006 0.000 0.800 37 E CB -0.151 29.543 29.700 -0.011 0.000 0.746 37 E HN 0.591 nan 8.360 nan 0.000 0.452 38 S N -0.073 115.694 115.700 0.112 0.000 2.368 38 S HA -0.147 4.325 4.470 0.004 0.000 0.225 38 S C 2.025 176.673 174.600 0.080 0.000 1.030 38 S CA 1.174 59.490 58.200 0.192 0.000 0.999 38 S CB -0.227 63.151 63.200 0.296 0.000 0.844 38 S HN 0.170 nan 8.310 nan 0.000 0.459 39 V N 2.134 122.104 119.914 0.094 0.000 2.287 39 V HA -0.231 3.891 4.120 0.004 0.000 0.248 39 V C 2.484 178.546 176.094 -0.052 0.000 1.053 39 V CA 1.818 64.142 62.300 0.040 0.000 1.027 39 V CB -0.652 31.179 31.823 0.012 0.000 0.646 39 V HN 0.387 nan 8.190 nan 0.000 0.447 40 R N -0.469 119.979 120.500 -0.087 0.000 2.083 40 R HA -0.117 4.225 4.340 0.004 0.000 0.237 40 R C 2.576 178.740 176.300 -0.226 0.000 1.137 40 R CA 1.304 57.323 56.100 -0.135 0.000 0.951 40 R CB -0.353 29.872 30.300 -0.124 0.000 0.851 40 R HN 0.390 nan 8.270 nan 0.000 0.434 41 R N 0.729 121.002 120.500 -0.379 0.000 2.075 41 R HA -0.034 4.308 4.340 0.004 0.000 0.232 41 R C 2.371 178.363 176.300 -0.514 0.000 1.126 41 R CA 1.042 56.729 56.100 -0.689 0.000 0.963 41 R CB -0.639 28.731 30.300 -1.550 0.000 0.858 41 R HN 0.281 nan 8.270 nan 0.000 0.435 42 L N 0.370 121.399 121.223 -0.323 0.000 2.046 42 L HA -0.137 4.205 4.340 0.004 0.000 0.208 42 L C 2.679 179.512 176.870 -0.062 0.000 1.077 42 L CA 1.355 56.108 54.840 -0.146 0.000 0.747 42 L CB -0.695 41.343 42.059 -0.034 0.000 0.896 42 L HN 0.148 nan 8.230 nan 0.000 0.432 43 A N 0.042 122.826 122.820 -0.060 0.000 1.908 43 A HA -0.259 4.063 4.320 0.004 0.000 0.218 43 A C 2.138 179.701 177.584 -0.035 0.000 1.181 43 A CA 1.913 53.934 52.037 -0.026 0.000 0.627 43 A CB -0.536 18.438 19.000 -0.044 0.000 0.818 43 A HN 0.469 nan 8.150 nan 0.000 0.445 44 E N -0.323 119.821 120.200 -0.092 0.000 2.160 44 E HA -0.134 4.218 4.350 0.004 0.000 0.195 44 E C 1.651 178.221 176.600 -0.051 0.000 0.991 44 E CA 1.019 57.367 56.400 -0.087 0.000 0.810 44 E CB -0.258 29.353 29.700 -0.149 0.000 0.742 44 E HN 0.650 nan 8.360 nan 0.000 0.466 45 L N -0.847 120.346 121.223 -0.051 0.000 2.554 45 L HA 0.086 4.428 4.340 0.004 0.000 0.226 45 L C 1.420 178.335 176.870 0.074 0.000 1.137 45 L CA 0.537 55.378 54.840 0.002 0.000 0.863 45 L CB 0.054 42.103 42.059 -0.016 0.000 0.985 45 L HN 0.335 nan 8.230 nan 0.000 0.451 46 G N -0.322 108.535 108.800 0.094 0.000 2.148 46 G HA2 -0.185 3.777 3.960 0.004 0.000 0.203 46 G HA3 -0.185 3.777 3.960 0.004 0.000 0.203 46 G C 0.348 175.400 174.900 0.253 0.000 0.993 46 G CA -0.147 45.048 45.100 0.159 0.000 0.661 46 G HN 0.442 nan 8.290 nan 0.000 0.518 47 A N -0.532 122.445 122.820 0.261 0.000 2.406 47 A HA 0.632 4.954 4.320 0.004 0.000 0.243 47 A C 0.889 178.661 177.584 0.312 0.000 1.082 47 A CA 1.221 53.495 52.037 0.394 0.000 0.786 47 A CB 0.387 19.647 19.000 0.432 0.000 1.029 47 A HN 1.121 nan 8.150 nan 0.000 0.495 48 H N 0.024 119.236 119.070 0.237 0.000 2.486 48 H HA 0.403 4.961 4.556 0.004 0.000 0.287 48 H C 0.813 176.221 175.328 0.134 0.000 1.010 48 H CA 1.506 57.633 56.048 0.131 0.000 1.324 48 H CB 0.298 30.100 29.762 0.067 0.000 1.446 48 H HN 0.930 nan 8.280 nan 0.000 0.537 49 G N -0.791 108.122 108.800 0.188 0.000 2.489 49 G HA2 0.445 4.408 3.960 0.004 0.000 0.305 49 G HA3 0.445 4.408 3.960 0.004 0.000 0.305 49 G C -1.545 173.529 174.900 0.289 0.000 1.311 49 G CA -0.296 44.883 45.100 0.132 0.000 0.813 49 G HN 0.583 nan 8.290 nan 0.000 0.480 50 V N -2.446 117.637 119.914 0.283 0.000 3.078 50 V HA 0.982 5.104 4.120 0.004 0.000 0.311 50 V C -0.018 176.319 176.094 0.406 0.000 1.138 50 V CA -0.018 62.505 62.300 0.372 0.000 1.007 50 V CB 1.325 33.386 31.823 0.396 0.000 1.045 50 V HN 1.664 nan 8.190 nan 0.000 0.432 51 T N -0.149 114.654 114.554 0.415 0.000 2.916 51 T HA 0.931 5.283 4.350 0.004 0.000 0.292 51 T C -0.863 174.183 174.700 0.577 0.000 1.064 51 T CA -0.561 61.788 62.100 0.415 0.000 1.011 51 T CB 2.018 71.051 68.868 0.275 0.000 1.152 51 T HN 1.923 nan 8.240 nan 0.000 0.510 52 F N -1.417 118.737 119.950 0.339 0.000 2.641 52 F HA 0.725 5.254 4.527 0.003 0.000 0.308 52 F C -0.972 174.905 175.800 0.128 0.000 1.105 52 F CA -1.393 56.808 58.000 0.335 0.000 0.964 52 F CB 0.718 39.800 39.000 0.135 0.000 1.294 52 F HN 0.706 nan 8.300 nan 0.000 0.442 53 H N 1.708 120.916 119.070 0.229 0.000 2.505 53 H HA 0.190 4.748 4.556 0.004 0.000 0.351 53 H C 0.541 176.021 175.328 0.255 0.000 1.151 53 H CA 0.531 56.590 56.048 0.018 0.000 1.339 53 H CB 0.994 30.753 29.762 -0.005 0.000 1.483 53 H HN 0.731 nan 8.280 nan 0.000 0.558 54 D N 1.074 121.655 120.400 0.302 0.000 2.154 54 D HA -0.248 4.394 4.640 0.004 0.000 0.190 54 D C 0.731 177.195 176.300 0.273 0.000 1.003 54 D CA 1.698 55.910 54.000 0.354 0.000 0.849 54 D CB -0.260 40.681 40.800 0.235 0.000 0.942 54 D HN 0.539 nan 8.370 nan 0.000 0.446 55 D N 0.028 120.561 120.400 0.221 0.000 2.347 55 D HA -0.049 4.593 4.640 0.004 0.000 0.215 55 D C 1.240 177.631 176.300 0.152 0.000 0.976 55 D CA 0.516 54.617 54.000 0.167 0.000 0.884 55 D CB -0.142 40.745 40.800 0.144 0.000 0.915 55 D HN 0.290 nan 8.370 nan 0.000 0.526 56 D N -0.006 120.536 120.400 0.237 0.000 2.149 56 D HA -0.077 4.565 4.640 0.004 0.000 0.201 56 D C 1.994 178.350 176.300 0.092 0.000 0.972 56 D CA 0.345 54.489 54.000 0.240 0.000 0.835 56 D CB 0.149 41.205 40.800 0.427 0.000 0.966 56 D HN 0.187 nan 8.370 nan 0.000 0.476 57 L N -0.169 121.070 121.223 0.028 0.000 2.221 57 L HA 0.247 4.589 4.340 0.004 0.000 0.202 57 L C 0.277 177.001 176.870 -0.243 0.000 1.074 57 L CA 0.952 55.658 54.840 -0.223 0.000 0.795 57 L CB 0.308 42.066 42.059 -0.501 0.000 0.960 57 L HN -0.201 nan 8.230 nan 0.000 0.458 58 I N 1.045 121.520 120.570 -0.157 0.000 2.448 58 I HA 0.328 4.500 4.170 0.004 0.000 0.281 58 I C -2.279 173.761 176.117 -0.127 0.000 1.027 58 I CA -1.869 59.292 61.300 -0.231 0.000 1.111 58 I CB 1.396 39.356 38.000 -0.067 0.000 1.236 58 I HN -0.045 nan 8.210 nan 0.000 0.452 59 P HA -0.114 nan 4.420 nan 0.000 0.261 59 P C -0.265 177.081 177.300 0.077 0.000 1.173 59 P CA 0.084 63.178 63.100 -0.011 0.000 0.760 59 P CB 0.204 31.893 31.700 -0.018 0.000 0.783 60 F N 3.251 123.218 119.950 0.028 0.000 2.629 60 F HA 0.200 4.729 4.527 0.004 0.000 0.377 60 F C 1.618 177.455 175.800 0.061 0.000 1.101 60 F CA 2.075 60.111 58.000 0.061 0.000 1.301 60 F CB -0.111 38.947 39.000 0.097 0.000 1.062 60 F HN 0.675 nan 8.300 nan 0.000 0.583 61 G N 2.749 111.156 108.800 -0.655 0.000 2.199 61 G HA2 -0.272 3.691 3.960 0.004 0.000 0.254 61 G HA3 -0.272 3.691 3.960 0.004 0.000 0.254 61 G C 0.324 175.146 174.900 -0.131 0.000 0.982 61 G CA 0.102 44.998 45.100 -0.341 0.000 0.632 61 G HN 0.867 nan 8.290 nan 0.000 0.529 62 S N 1.070 116.722 115.700 -0.080 0.000 2.558 62 S HA 0.473 4.945 4.470 0.004 0.000 0.288 62 S C 1.096 175.692 174.600 -0.007 0.000 1.318 62 S CA 0.342 58.544 58.200 0.003 0.000 1.056 62 S CB 1.162 64.394 63.200 0.053 0.000 0.853 62 S HN 1.588 nan 8.310 nan 0.000 0.505 63 S N 1.909 117.621 115.700 0.020 0.000 2.589 63 S HA 0.117 4.590 4.470 0.004 0.000 0.265 63 S C 0.520 175.136 174.600 0.027 0.000 1.342 63 S CA -0.555 57.654 58.200 0.015 0.000 1.005 63 S CB 0.335 63.547 63.200 0.019 0.000 0.909 63 S HN 0.613 nan 8.310 nan 0.000 0.555 64 D N 1.201 121.613 120.400 0.020 0.000 2.149 64 D HA -0.107 4.535 4.640 0.004 0.000 0.198 64 D C 2.216 178.536 176.300 0.033 0.000 0.990 64 D CA 1.825 55.841 54.000 0.028 0.000 0.839 64 D CB -0.686 40.128 40.800 0.023 0.000 0.948 64 D HN 0.661 nan 8.370 nan 0.000 0.460 65 S N 0.312 116.027 115.700 0.025 0.000 2.368 65 S HA -0.166 4.306 4.470 0.004 0.000 0.224 65 S C 1.806 176.418 174.600 0.019 0.000 1.029 65 S CA 1.119 59.330 58.200 0.019 0.000 0.988 65 S CB -0.137 63.069 63.200 0.011 0.000 0.838 65 S HN 0.223 nan 8.310 nan 0.000 0.462 66 E N 0.816 121.038 120.200 0.036 0.000 2.051 66 E HA -0.131 4.221 4.350 0.004 0.000 0.192 66 E C 2.419 179.104 176.600 0.143 0.000 0.991 66 E CA 1.034 57.469 56.400 0.057 0.000 0.799 66 E CB -0.230 29.538 29.700 0.114 0.000 0.748 66 E HN 0.528 nan 8.360 nan 0.000 0.449 67 R N 1.233 121.819 120.500 0.143 0.000 2.096 67 R HA -0.228 4.114 4.340 0.004 0.000 0.240 67 R C 1.985 178.352 176.300 0.112 0.000 1.139 67 R CA 1.883 58.069 56.100 0.144 0.000 0.952 67 R CB -0.056 30.293 30.300 0.081 0.000 0.854 67 R HN 0.185 nan 8.270 nan 0.000 0.436 68 E N -0.067 120.173 120.200 0.067 0.000 2.085 68 E HA -0.220 4.132 4.350 0.004 0.000 0.194 68 E C 2.000 178.621 176.600 0.036 0.000 0.994 68 E CA 1.713 58.142 56.400 0.049 0.000 0.801 68 E CB -0.005 29.714 29.700 0.032 0.000 0.743 68 E HN 0.514 nan 8.360 nan 0.000 0.453 69 E N -0.272 119.927 120.200 -0.002 0.000 2.072 69 E HA -0.152 4.201 4.350 0.004 0.000 0.190 69 E C 2.128 178.695 176.600 -0.055 0.000 0.982 69 E CA 0.638 57.004 56.400 -0.057 0.000 0.803 69 E CB -0.044 29.577 29.700 -0.131 0.000 0.755 69 E HN 0.369 nan 8.360 nan 0.000 0.453 70 H N 0.162 119.247 119.070 0.025 0.000 2.319 70 H HA -0.095 4.463 4.556 0.004 0.000 0.299 70 H C 2.344 177.693 175.328 0.036 0.000 1.092 70 H CA 1.266 57.327 56.048 0.021 0.000 1.302 70 H CB -0.141 29.618 29.762 -0.004 0.000 1.373 70 H HN 0.039 nan 8.280 nan 0.000 0.497 71 V N 1.211 121.215 119.914 0.150 0.000 2.358 71 V HA -0.216 3.907 4.120 0.004 0.000 0.246 71 V C 2.620 178.801 176.094 0.145 0.000 1.047 71 V CA 1.800 64.177 62.300 0.128 0.000 1.035 71 V CB -0.423 31.452 31.823 0.087 0.000 0.658 71 V HN 0.325 nan 8.190 nan 0.000 0.452 72 K N 0.975 121.429 120.400 0.090 0.000 2.032 72 K HA -0.252 4.070 4.320 0.004 0.000 0.209 72 K C 2.437 179.075 176.600 0.063 0.000 1.048 72 K CA 2.044 58.366 56.287 0.059 0.000 0.927 72 K CB -0.215 32.303 32.500 0.030 0.000 0.712 72 K HN 0.579 nan 8.250 nan 0.000 0.441 73 R N -0.455 120.090 120.500 0.075 0.000 2.096 73 R HA -0.150 4.192 4.340 0.004 0.000 0.235 73 R C 2.300 178.677 176.300 0.129 0.000 1.127 73 R CA 1.428 57.575 56.100 0.078 0.000 0.968 73 R CB -0.994 29.345 30.300 0.064 0.000 0.861 73 R HN 0.196 nan 8.270 nan 0.000 0.440 74 F N 2.559 122.511 119.950 0.002 0.000 2.102 74 F HA -0.115 4.414 4.527 0.004 0.000 0.298 74 F C 2.680 178.467 175.800 -0.021 0.000 1.105 74 F CA 1.594 59.587 58.000 -0.012 0.000 1.239 74 F CB -0.318 38.657 39.000 -0.042 0.000 0.991 74 F HN -0.088 nan 8.300 nan 0.000 0.474 75 R N 0.661 121.150 120.500 -0.018 0.000 2.096 75 R HA -0.250 4.092 4.340 0.004 0.000 0.240 75 R C 2.269 178.495 176.300 -0.123 0.000 1.139 75 R CA 2.071 58.106 56.100 -0.109 0.000 0.952 75 R CB -1.030 29.266 30.300 -0.007 0.000 0.854 75 R HN 0.374 nan 8.270 nan 0.000 0.436 76 Q N -0.355 119.407 119.800 -0.064 0.000 2.084 76 Q HA 0.005 4.347 4.340 0.004 0.000 0.202 76 Q C 1.875 177.822 176.000 -0.087 0.000 0.978 76 Q CA 2.201 57.970 55.803 -0.058 0.000 0.844 76 Q CB -0.498 28.225 28.738 -0.026 0.000 0.898 76 Q HN 0.431 nan 8.270 nan 0.000 0.426 77 A N -0.059 122.695 122.820 -0.110 0.000 1.902 77 A HA -0.121 4.201 4.320 0.004 0.000 0.217 77 A C 2.100 179.576 177.584 -0.180 0.000 1.181 77 A CA 1.371 53.333 52.037 -0.124 0.000 0.623 77 A CB -0.737 18.203 19.000 -0.100 0.000 0.818 77 A HN 0.441 nan 8.150 nan 0.000 0.443 78 L N -0.432 120.617 121.223 -0.290 0.000 2.017 78 L HA -0.205 4.138 4.340 0.004 0.000 0.208 78 L C 2.113 178.886 176.870 -0.161 0.000 1.073 78 L CA 1.535 56.214 54.840 -0.267 0.000 0.745 78 L CB -0.762 41.084 42.059 -0.355 0.000 0.894 78 L HN 0.287 nan 8.230 nan 0.000 0.432 79 D N -0.039 120.281 120.400 -0.134 0.000 2.144 79 D HA -0.180 4.462 4.640 0.004 0.000 0.199 79 D C 1.782 178.038 176.300 -0.073 0.000 0.984 79 D CA 1.167 55.115 54.000 -0.087 0.000 0.834 79 D CB -0.278 40.481 40.800 -0.068 0.000 0.955 79 D HN 0.283 nan 8.370 nan 0.000 0.465 80 D N -0.622 119.732 120.400 -0.076 0.000 2.219 80 D HA -0.075 4.567 4.640 0.004 0.000 0.205 80 D C 2.030 178.294 176.300 -0.061 0.000 0.970 80 D CA 1.399 55.363 54.000 -0.061 0.000 0.851 80 D CB -0.039 40.726 40.800 -0.058 0.000 0.943 80 D HN 0.371 nan 8.370 nan 0.000 0.488 81 T N -4.581 109.929 114.554 -0.074 0.000 2.990 81 T HA 0.345 4.698 4.350 0.004 0.000 0.249 81 T C 1.686 176.349 174.700 -0.062 0.000 1.039 81 T CA 0.632 62.691 62.100 -0.067 0.000 1.036 81 T CB 0.849 69.672 68.868 -0.075 0.000 0.994 81 T HN 0.126 nan 8.240 nan 0.000 0.489 82 G N 1.985 110.741 108.800 -0.073 0.000 2.148 82 G HA2 -0.219 3.743 3.960 0.004 0.000 0.254 82 G HA3 -0.219 3.743 3.960 0.004 0.000 0.254 82 G C 0.102 174.940 174.900 -0.104 0.000 0.981 82 G CA 0.214 45.270 45.100 -0.073 0.000 0.670 82 G HN 0.480 nan 8.290 nan 0.000 0.528 83 M N 0.116 119.646 119.600 -0.118 0.000 2.242 83 M HA 0.348 4.830 4.480 0.004 0.000 0.344 83 M C 0.705 176.902 176.300 -0.172 0.000 1.140 83 M CA 0.282 55.497 55.300 -0.141 0.000 1.160 83 M CB 0.861 33.405 32.600 -0.094 0.000 1.491 83 M HN 0.033 nan 8.290 nan 0.000 0.459 84 K N 1.538 121.805 120.400 -0.221 0.000 2.211 84 K HA 0.643 4.965 4.320 0.004 0.000 0.237 84 K C -0.966 175.630 176.600 -0.007 0.000 1.002 84 K CA -0.747 55.449 56.287 -0.151 0.000 0.885 84 K CB 1.695 34.043 32.500 -0.253 0.000 1.136 84 K HN 0.419 nan 8.250 nan 0.000 0.448 85 V N 3.271 123.230 119.914 0.076 0.000 2.320 85 V HA 0.157 4.279 4.120 0.004 0.000 0.268 85 V C -2.033 174.168 176.094 0.179 0.000 1.021 85 V CA -1.213 61.212 62.300 0.209 0.000 0.813 85 V CB 1.163 33.182 31.823 0.327 0.000 1.054 85 V HN 0.552 nan 8.190 nan 0.000 0.444 86 P HA 0.081 nan 4.420 nan 0.000 0.231 86 P C 0.269 177.614 177.300 0.075 0.000 1.168 86 P CA 0.790 63.972 63.100 0.136 0.000 0.779 86 P CB 0.378 32.192 31.700 0.191 0.000 0.844 87 M N -0.647 118.974 119.600 0.035 0.000 2.465 87 M HA 0.653 5.135 4.480 0.004 0.000 0.284 87 M C -2.109 174.063 176.300 -0.214 0.000 1.212 87 M CA -0.879 54.327 55.300 -0.156 0.000 0.910 87 M CB 2.370 34.725 32.600 -0.407 0.000 1.725 87 M HN -0.163 nan 8.290 nan 0.000 0.477 88 A N 1.874 124.432 122.820 -0.436 0.000 2.583 88 A HA 0.946 5.268 4.320 0.004 0.000 0.289 88 A C -1.114 175.830 177.584 -1.065 0.000 1.151 88 A CA -0.390 51.168 52.037 -0.799 0.000 0.695 88 A CB 1.982 20.372 19.000 -1.018 0.000 1.290 88 A HN 0.883 nan 8.150 nan 0.000 0.419 89 T N -0.918 113.017 114.554 -1.031 0.000 2.769 89 T HA 0.652 5.005 4.350 0.004 0.000 0.306 89 T C -1.207 173.294 174.700 -0.332 0.000 1.400 89 T CA 0.069 61.651 62.100 -0.863 0.000 1.007 89 T CB 1.497 70.004 68.868 -0.602 0.000 1.392 89 T HN 0.966 nan 8.240 nan 0.000 0.500 90 T N 2.620 117.166 114.554 -0.013 0.000 2.824 90 T HA 0.425 4.778 4.350 0.004 0.000 0.280 90 T C -0.054 174.701 174.700 0.093 0.000 0.995 90 T CA -0.639 61.524 62.100 0.106 0.000 1.009 90 T CB 0.799 69.737 68.868 0.117 0.000 0.955 90 T HN 0.611 nan 8.240 nan 0.000 0.452 91 N N 2.725 121.408 118.700 -0.029 0.000 2.448 91 N HA 0.205 4.948 4.740 0.004 0.000 0.250 91 N C -0.040 175.134 175.510 -0.560 0.000 1.136 91 N CA -0.285 52.490 53.050 -0.459 0.000 0.953 91 N CB -0.067 38.078 38.487 -0.570 0.000 1.251 91 N HN 0.505 nan 8.380 nan 0.000 0.502 92 L N 4.584 125.439 121.223 -0.615 0.000 3.034 92 L HA 0.266 4.608 4.340 0.004 0.000 0.245 92 L C -0.273 176.201 176.870 -0.659 0.000 1.295 92 L CA -0.231 53.974 54.840 -1.059 0.000 1.068 92 L CB -0.496 40.927 42.059 -1.061 0.000 1.426 92 L HN 0.647 nan 8.230 nan 0.000 0.531 93 F N -5.473 114.362 119.950 -0.191 0.000 2.839 93 F HA 0.219 4.748 4.527 0.004 0.000 0.355 93 F C 1.674 177.532 175.800 0.097 0.000 0.904 93 F CA -0.210 57.759 58.000 -0.050 0.000 1.098 93 F CB -0.187 38.748 39.000 -0.108 0.000 0.982 93 F HN -0.258 nan 8.300 nan 0.000 0.600 94 T N -0.623 113.843 114.554 -0.147 0.000 2.809 94 T HA -0.063 4.289 4.350 0.004 0.000 0.260 94 T C 0.387 175.096 174.700 0.015 0.000 1.039 94 T CA 1.313 63.415 62.100 0.004 0.000 1.141 94 T CB -0.554 68.236 68.868 -0.130 0.000 0.869 94 T HN 0.353 nan 8.240 nan 0.000 0.437 95 H N 2.610 121.636 119.070 -0.074 0.000 2.848 95 H HA 0.097 4.655 4.556 0.004 0.000 0.341 95 H C -1.616 173.609 175.328 -0.172 0.000 1.060 95 H CA -1.562 54.351 56.048 -0.225 0.000 1.444 95 H CB 1.111 30.606 29.762 -0.445 0.000 1.446 95 H HN -0.064 nan 8.280 nan 0.000 0.583 96 P HA -0.213 nan 4.420 nan 0.000 0.218 96 P C 1.604 178.880 177.300 -0.040 0.000 1.146 96 P CA 0.685 63.703 63.100 -0.137 0.000 0.813 96 P CB 0.086 31.649 31.700 -0.227 0.000 0.778 97 V N -1.124 118.812 119.914 0.036 0.000 2.568 97 V HA -0.192 3.930 4.120 0.004 0.000 0.253 97 V C 1.599 177.548 176.094 -0.241 0.000 1.072 97 V CA 1.628 63.799 62.300 -0.215 0.000 1.084 97 V CB -1.108 30.403 31.823 -0.521 0.000 0.676 97 V HN 0.002 nan 8.190 nan 0.000 0.469 98 F N 0.534 120.524 119.950 0.067 0.000 2.692 98 F HA 0.135 4.664 4.527 0.004 0.000 0.303 98 F C 2.021 177.817 175.800 -0.007 0.000 1.114 98 F CA 0.188 58.197 58.000 0.016 0.000 1.361 98 F CB -0.169 38.823 39.000 -0.013 0.000 1.063 98 F HN 0.230 nan 8.300 nan 0.000 0.550 99 K N -0.042 120.426 120.400 0.113 0.000 2.160 99 K HA -0.253 4.069 4.320 0.004 0.000 0.206 99 K C 0.906 177.532 176.600 0.043 0.000 1.047 99 K CA 2.147 58.469 56.287 0.059 0.000 0.930 99 K CB -0.265 32.244 32.500 0.015 0.000 0.720 99 K HN 0.182 nan 8.250 nan 0.000 0.450 100 D N 0.337 120.768 120.400 0.052 0.000 2.402 100 D HA 0.202 4.844 4.640 0.004 0.000 0.216 100 D C 0.026 176.344 176.300 0.030 0.000 1.128 100 D CA 0.633 54.650 54.000 0.029 0.000 0.833 100 D CB 0.806 41.620 40.800 0.024 0.000 0.971 100 D HN 0.498 nan 8.370 nan 0.000 0.503 101 G N -2.011 106.822 108.800 0.055 0.000 2.371 101 G HA2 0.266 4.228 3.960 0.004 0.000 0.663 101 G HA3 0.266 4.228 3.960 0.004 0.000 0.663 101 G C 0.442 175.390 174.900 0.079 0.000 1.311 101 G CA -0.349 44.755 45.100 0.006 0.000 0.985 101 G HN 0.278 nan 8.290 nan 0.000 0.566 102 G N -1.192 107.538 108.800 -0.116 0.000 2.534 102 G HA2 0.453 4.415 3.960 0.004 0.000 0.224 102 G HA3 0.453 4.415 3.960 0.004 0.000 0.224 102 G C 1.389 176.292 174.900 0.006 0.000 1.822 102 G CA 1.038 46.038 45.100 -0.167 0.000 0.805 102 G HN 0.560 nan 8.290 nan 0.000 0.649 103 F N 2.187 122.066 119.950 -0.118 0.000 2.250 103 F HA 0.007 4.536 4.527 0.004 0.000 0.301 103 F C 2.695 178.465 175.800 -0.050 0.000 1.077 103 F CA 1.386 59.324 58.000 -0.104 0.000 1.348 103 F CB -0.937 37.955 39.000 -0.180 0.000 1.040 103 F HN 0.282 nan 8.300 nan 0.000 0.509 104 T N -2.582 112.046 114.554 0.123 0.000 3.266 104 T HA 0.668 5.020 4.350 0.004 0.000 0.278 104 T C 0.469 175.200 174.700 0.051 0.000 1.010 104 T CA -0.120 62.024 62.100 0.074 0.000 0.909 104 T CB -0.649 68.241 68.868 0.038 0.000 1.122 104 T HN 0.169 nan 8.240 nan 0.000 0.536 105 A N 1.788 124.652 122.820 0.073 0.000 2.531 105 A HA 0.286 4.608 4.320 0.004 0.000 0.236 105 A C 1.390 179.007 177.584 0.056 0.000 1.062 105 A CA -0.331 51.749 52.037 0.072 0.000 0.760 105 A CB 0.034 19.102 19.000 0.114 0.000 0.995 105 A HN 0.427 nan 8.150 nan 0.000 0.501 106 N N 0.950 119.674 118.700 0.039 0.000 2.166 106 N HA -0.086 4.656 4.740 0.004 0.000 0.186 106 N C -0.107 175.423 175.510 0.035 0.000 1.019 106 N CA 1.123 54.191 53.050 0.031 0.000 0.856 106 N CB -0.161 38.338 38.487 0.020 0.000 0.993 106 N HN 0.678 nan 8.380 nan 0.000 0.426 107 D N 0.677 121.100 120.400 0.039 0.000 2.358 107 D HA 0.002 4.644 4.640 0.004 0.000 0.258 107 D C 1.191 177.522 176.300 0.052 0.000 1.223 107 D CA 0.002 54.023 54.000 0.036 0.000 0.886 107 D CB 1.288 42.104 40.800 0.028 0.000 1.120 107 D HN 0.144 nan 8.370 nan 0.000 0.482 108 R N 2.506 123.032 120.500 0.043 0.000 2.091 108 R HA -0.189 4.154 4.340 0.004 0.000 0.238 108 R C 1.240 177.578 176.300 0.063 0.000 1.136 108 R CA 1.883 58.012 56.100 0.049 0.000 0.959 108 R CB 0.133 30.453 30.300 0.034 0.000 0.856 108 R HN 0.431 nan 8.270 nan 0.000 0.437 109 D N -0.317 120.114 120.400 0.051 0.000 2.149 109 D HA -0.151 4.491 4.640 0.004 0.000 0.198 109 D C 1.840 178.206 176.300 0.110 0.000 0.990 109 D CA 1.171 55.207 54.000 0.060 0.000 0.839 109 D CB -0.522 40.292 40.800 0.023 0.000 0.948 109 D HN 0.180 nan 8.370 nan 0.000 0.460 110 V N 0.618 120.599 119.914 0.112 0.000 2.358 110 V HA -0.194 3.928 4.120 0.004 0.000 0.246 110 V C 2.652 178.911 176.094 0.275 0.000 1.047 110 V CA 1.739 64.156 62.300 0.196 0.000 1.035 110 V CB -0.547 31.368 31.823 0.152 0.000 0.658 110 V HN 0.159 nan 8.190 nan 0.000 0.452 111 R N -0.019 120.597 120.500 0.193 0.000 2.091 111 R HA -0.159 4.184 4.340 0.004 0.000 0.238 111 R C 2.533 178.939 176.300 0.176 0.000 1.136 111 R CA 1.612 57.826 56.100 0.190 0.000 0.959 111 R CB -0.395 29.980 30.300 0.125 0.000 0.856 111 R HN 0.483 nan 8.270 nan 0.000 0.437 112 R N -0.470 120.115 120.500 0.142 0.000 2.075 112 R HA -0.163 4.179 4.340 0.004 0.000 0.232 112 R C 2.199 178.590 176.300 0.152 0.000 1.126 112 R CA 1.570 57.735 56.100 0.109 0.000 0.963 112 R CB -0.426 29.926 30.300 0.086 0.000 0.858 112 R HN 0.327 nan 8.270 nan 0.000 0.435 113 Y N 1.141 121.498 120.300 0.094 0.000 2.145 113 Y HA -0.260 4.292 4.550 0.004 0.000 0.286 113 Y C 2.327 178.341 175.900 0.190 0.000 1.145 113 Y CA 1.441 59.608 58.100 0.112 0.000 1.148 113 Y CB -0.173 38.337 38.460 0.083 0.000 0.981 113 Y HN 0.076 nan 8.280 nan 0.000 0.507 114 A N 0.580 123.464 122.820 0.107 0.000 1.908 114 A HA -0.209 4.113 4.320 0.004 0.000 0.218 114 A C 2.238 179.869 177.584 0.078 0.000 1.181 114 A CA 1.966 54.014 52.037 0.018 0.000 0.627 114 A CB -1.183 17.865 19.000 0.079 0.000 0.818 114 A HN 0.595 nan 8.150 nan 0.000 0.445 115 L N -1.179 120.127 121.223 0.138 0.000 2.046 115 L HA -0.181 4.162 4.340 0.004 0.000 0.208 115 L C 2.904 179.734 176.870 -0.066 0.000 1.077 115 L CA 1.121 55.978 54.840 0.028 0.000 0.747 115 L CB -0.396 41.613 42.059 -0.084 0.000 0.896 115 L HN 0.273 nan 8.230 nan 0.000 0.432 116 R N 0.106 120.561 120.500 -0.076 0.000 2.075 116 R HA -0.164 4.178 4.340 0.004 0.000 0.232 116 R C 2.169 178.394 176.300 -0.124 0.000 1.126 116 R CA 1.190 57.232 56.100 -0.097 0.000 0.963 116 R CB -0.497 29.788 30.300 -0.026 0.000 0.858 116 R HN 0.344 nan 8.270 nan 0.000 0.435 117 K N 0.106 120.384 120.400 -0.203 0.000 2.026 117 K HA -0.104 4.218 4.320 0.004 0.000 0.208 117 K C 1.848 178.408 176.600 -0.066 0.000 1.048 117 K CA 1.850 58.030 56.287 -0.177 0.000 0.929 117 K CB 0.003 32.311 32.500 -0.320 0.000 0.713 117 K HN 0.060 nan 8.250 nan 0.000 0.439 118 T N 1.466 115.994 114.554 -0.042 0.000 2.708 118 T HA -0.128 4.224 4.350 0.004 0.000 0.266 118 T C 1.840 176.491 174.700 -0.082 0.000 1.037 118 T CA 1.555 63.667 62.100 0.021 0.000 1.146 118 T CB -0.167 68.776 68.868 0.125 0.000 0.865 118 T HN 0.182 nan 8.240 nan 0.000 0.435 119 I N 0.527 121.004 120.570 -0.155 0.000 2.226 119 I HA -0.172 4.000 4.170 0.004 0.000 0.245 119 I C 2.848 178.872 176.117 -0.155 0.000 1.100 119 I CA 1.200 62.324 61.300 -0.293 0.000 1.374 119 I CB -0.328 37.350 38.000 -0.537 0.000 1.057 119 I HN 0.129 nan 8.210 nan 0.000 0.413 120 R N 0.905 121.355 120.500 -0.084 0.000 2.103 120 R HA -0.256 4.086 4.340 0.004 0.000 0.242 120 R C 2.069 178.411 176.300 0.069 0.000 1.142 120 R CA 2.301 58.404 56.100 0.005 0.000 0.960 120 R CB -0.273 30.033 30.300 0.011 0.000 0.858 120 R HN 0.281 nan 8.270 nan 0.000 0.439 121 N N 0.098 118.846 118.700 0.081 0.000 2.354 121 N HA -0.028 4.714 4.740 0.004 0.000 0.179 121 N C 1.623 177.237 175.510 0.173 0.000 1.021 121 N CA 0.767 53.928 53.050 0.185 0.000 0.887 121 N CB 0.029 38.676 38.487 0.267 0.000 0.974 121 N HN 0.232 nan 8.380 nan 0.000 0.437 122 I N 0.396 120.941 120.570 -0.041 0.000 2.208 122 I HA -0.270 3.902 4.170 0.004 0.000 0.245 122 I C 1.433 177.570 176.117 0.034 0.000 1.097 122 I CA 1.115 62.330 61.300 -0.143 0.000 1.363 122 I CB -0.264 37.653 38.000 -0.138 0.000 1.051 122 I HN 0.143 nan 8.210 nan 0.000 0.413 123 D N 0.633 121.121 120.400 0.147 0.000 2.104 123 D HA -0.199 4.443 4.640 0.004 0.000 0.194 123 D C 1.977 178.328 176.300 0.085 0.000 0.994 123 D CA 1.198 55.291 54.000 0.154 0.000 0.830 123 D CB -0.393 40.548 40.800 0.236 0.000 0.959 123 D HN 0.162 nan 8.370 nan 0.000 0.452 124 L N 0.887 122.200 121.223 0.150 0.000 2.046 124 L HA -0.062 4.280 4.340 0.004 0.000 0.208 124 L C 2.105 179.125 176.870 0.250 0.000 1.077 124 L CA 1.858 56.815 54.840 0.195 0.000 0.747 124 L CB -0.996 41.217 42.059 0.257 0.000 0.896 124 L HN -0.009 nan 8.230 nan 0.000 0.432 125 A N -1.005 121.995 122.820 0.299 0.000 1.883 125 A HA -0.189 4.133 4.320 0.004 0.000 0.217 125 A C 2.296 179.952 177.584 0.121 0.000 1.186 125 A CA 2.265 54.484 52.037 0.303 0.000 0.624 125 A CB -1.223 17.962 19.000 0.307 0.000 0.822 125 A HN 0.321 nan 8.150 nan 0.000 0.444 126 V N -0.055 119.827 119.914 -0.054 0.000 2.295 126 V HA -0.292 3.830 4.120 0.004 0.000 0.246 126 V C 2.416 178.462 176.094 -0.080 0.000 1.049 126 V CA 2.405 64.585 62.300 -0.199 0.000 1.024 126 V CB -0.885 30.556 31.823 -0.637 0.000 0.648 126 V HN 0.660 nan 8.190 nan 0.000 0.447 127 E N -0.148 120.039 120.200 -0.021 0.000 2.160 127 E HA -0.177 4.175 4.350 0.004 0.000 0.195 127 E C 1.975 178.608 176.600 0.054 0.000 0.991 127 E CA 1.093 57.508 56.400 0.026 0.000 0.810 127 E CB -0.155 29.579 29.700 0.056 0.000 0.742 127 E HN 0.517 nan 8.360 nan 0.000 0.466 128 L N -0.711 120.574 121.223 0.104 0.000 2.599 128 L HA 0.120 4.462 4.340 0.004 0.000 0.230 128 L C 1.280 178.210 176.870 0.100 0.000 1.141 128 L CA 0.370 55.288 54.840 0.129 0.000 0.877 128 L CB 0.110 42.313 42.059 0.240 0.000 1.009 128 L HN 0.314 nan 8.230 nan 0.000 0.447 129 G N -0.047 108.791 108.800 0.063 0.000 2.141 129 G HA2 -0.237 3.725 3.960 0.004 0.000 0.231 129 G HA3 -0.237 3.725 3.960 0.004 0.000 0.231 129 G C 0.361 175.288 174.900 0.045 0.000 0.984 129 G CA -0.080 45.042 45.100 0.037 0.000 0.660 129 G HN 0.468 nan 8.290 nan 0.000 0.525 130 A N -0.390 122.471 122.820 0.069 0.000 2.462 130 A HA 0.659 4.981 4.320 0.004 0.000 0.243 130 A C 1.000 178.584 177.584 0.000 0.000 1.076 130 A CA 1.102 53.174 52.037 0.058 0.000 0.773 130 A CB 0.325 19.373 19.000 0.080 0.000 1.010 130 A HN 0.417 nan 8.150 nan 0.000 0.493 131 E N 0.198 120.395 120.200 -0.006 0.000 2.415 131 E HA 0.119 4.471 4.350 0.004 0.000 0.197 131 E C -0.202 176.357 176.600 -0.068 0.000 1.007 131 E CA 0.807 57.181 56.400 -0.044 0.000 0.890 131 E CB 0.654 30.333 29.700 -0.036 0.000 0.891 131 E HN 0.615 nan 8.360 nan 0.000 0.496 132 T N -0.259 114.265 114.554 -0.050 0.000 2.886 132 T HA 0.361 4.713 4.350 0.004 0.000 0.292 132 T C -1.666 172.989 174.700 -0.076 0.000 1.012 132 T CA -0.607 61.459 62.100 -0.057 0.000 0.982 132 T CB 1.245 70.087 68.868 -0.043 0.000 1.018 132 T HN -0.030 nan 8.240 nan 0.000 0.451 133 Y N 2.710 122.929 120.300 -0.135 0.000 2.345 133 Y HA 0.571 5.123 4.550 0.004 0.000 0.331 133 Y C -0.592 175.388 175.900 0.132 0.000 0.959 133 Y CA -0.715 57.352 58.100 -0.055 0.000 1.204 133 Y CB 0.849 39.249 38.460 -0.100 0.000 1.135 133 Y HN 0.425 nan 8.280 nan 0.000 0.477 134 V N 5.334 125.099 119.914 -0.248 0.000 2.607 134 V HA 0.700 4.822 4.120 0.004 0.000 0.289 134 V C -0.076 176.099 176.094 0.136 0.000 1.053 134 V CA -0.430 61.861 62.300 -0.015 0.000 0.996 134 V CB 1.189 32.925 31.823 -0.145 0.000 0.995 134 V HN 0.859 nan 8.190 nan 0.000 0.476 135 A N 4.734 127.761 122.820 0.346 0.000 2.319 135 A HA 0.634 4.956 4.320 0.004 0.000 0.310 135 A C -1.411 176.384 177.584 0.352 0.000 1.152 135 A CA -0.475 51.794 52.037 0.387 0.000 0.783 135 A CB 0.646 20.030 19.000 0.640 0.000 1.184 135 A HN 0.942 nan 8.150 nan 0.000 0.474 136 W N 3.471 124.819 121.300 0.079 0.000 2.338 136 W HA 0.550 5.213 4.660 0.004 0.000 0.315 136 W C 0.411 176.915 176.519 -0.024 0.000 1.005 136 W CA -1.111 56.251 57.345 0.028 0.000 1.380 136 W CB 1.196 30.645 29.460 -0.018 0.000 1.235 136 W HN 0.780 nan 8.180 nan 0.000 0.409 137 G N 3.546 112.085 108.800 -0.436 0.000 3.401 137 G HA2 0.257 4.219 3.960 0.004 0.000 0.251 137 G HA3 0.257 4.219 3.960 0.004 0.000 0.251 137 G C 0.991 175.360 174.900 -0.886 0.000 0.960 137 G CA 0.114 44.888 45.100 -0.544 0.000 1.900 137 G HN 0.824 nan 8.290 nan 0.000 0.645 138 G N 0.971 108.780 108.800 -1.652 0.000 2.448 138 G HA2 -0.152 3.811 3.960 0.004 0.000 0.219 138 G HA3 -0.152 3.811 3.960 0.004 0.000 0.219 138 G C 1.714 176.158 174.900 -0.760 0.000 1.127 138 G CA 0.076 44.080 45.100 -1.828 0.000 0.766 138 G HN 0.420 nan 8.290 nan 0.000 0.552 139 R N 0.455 120.646 120.500 -0.516 0.000 2.334 139 R HA 0.111 4.453 4.340 0.004 0.000 0.216 139 R C -0.218 175.965 176.300 -0.194 0.000 0.905 139 R CA 0.034 55.987 56.100 -0.244 0.000 1.064 139 R CB 0.343 30.571 30.300 -0.120 0.000 1.046 139 R HN 0.280 nan 8.270 nan 0.000 0.508 140 E N 1.412 121.462 120.200 -0.251 0.000 2.003 140 E HA 0.398 4.750 4.350 0.004 0.000 0.279 140 E C 0.615 177.128 176.600 -0.145 0.000 1.132 140 E CA -0.056 56.242 56.400 -0.170 0.000 0.888 140 E CB 0.892 30.485 29.700 -0.178 0.000 1.056 140 E HN 0.345 nan 8.360 nan 0.000 0.399 141 G N 0.805 109.546 108.800 -0.099 0.000 2.404 141 G HA2 0.555 4.518 3.960 0.004 0.000 0.253 141 G HA3 0.555 4.518 3.960 0.004 0.000 0.253 141 G C -1.576 173.290 174.900 -0.056 0.000 1.253 141 G CA -0.040 45.010 45.100 -0.082 0.000 0.917 141 G HN 0.651 nan 8.290 nan 0.000 0.480 142 A N -1.622 121.169 122.820 -0.049 0.000 2.608 142 A HA 0.772 5.095 4.320 0.004 0.000 0.292 142 A C -0.303 177.264 177.584 -0.028 0.000 1.066 142 A CA 0.248 52.265 52.037 -0.032 0.000 0.676 142 A CB 1.370 20.356 19.000 -0.024 0.000 1.277 142 A HN 0.587 nan 8.150 nan 0.000 0.413 143 E N 0.075 120.263 120.200 -0.020 0.000 2.431 143 E HA 0.194 4.546 4.350 0.004 0.000 0.200 143 E C 0.490 177.084 176.600 -0.010 0.000 0.995 143 E CA 1.128 57.520 56.400 -0.014 0.000 0.915 143 E CB 0.666 30.359 29.700 -0.011 0.000 0.930 143 E HN 0.750 nan 8.360 nan 0.000 0.496 144 S N -2.001 113.693 115.700 -0.010 0.000 2.599 144 S HA 0.610 5.082 4.470 0.004 0.000 0.287 144 S C 1.102 175.698 174.600 -0.006 0.000 1.105 144 S CA -0.532 57.664 58.200 -0.006 0.000 0.899 144 S CB 1.500 64.697 63.200 -0.005 0.000 1.100 144 S HN 0.026 nan 8.310 nan 0.000 0.482 145 G N 0.217 109.015 108.800 -0.004 0.000 2.448 145 G HA2 0.189 4.152 3.960 0.004 0.000 0.218 145 G HA3 0.189 4.152 3.960 0.004 0.000 0.218 145 G C 1.053 175.952 174.900 -0.002 0.000 1.135 145 G CA 0.456 45.555 45.100 -0.003 0.000 0.784 145 G HN 1.051 nan 8.290 nan 0.000 0.543 146 G N 0.314 109.113 108.800 -0.001 0.000 2.777 146 G HA2 0.283 4.245 3.960 0.004 0.000 0.211 146 G HA3 0.283 4.245 3.960 0.004 0.000 0.211 146 G C 1.695 176.595 174.900 -0.000 0.000 1.149 146 G CA 1.050 46.151 45.100 0.000 0.000 0.785 146 G HN 0.513 nan 8.290 nan 0.000 0.536 147 A N -0.651 122.167 122.820 -0.002 0.000 2.066 147 A HA 0.344 4.667 4.320 0.004 0.000 0.218 147 A C 1.126 178.709 177.584 -0.001 0.000 1.157 147 A CA 0.986 53.021 52.037 -0.002 0.000 0.670 147 A CB 0.069 19.065 19.000 -0.005 0.000 0.804 147 A HN 0.180 nan 8.150 nan 0.000 0.453 148 K N 0.709 121.108 120.400 -0.002 0.000 2.601 148 K HA 0.216 4.538 4.320 0.004 0.000 0.249 148 K C -1.902 174.699 176.600 0.002 0.000 0.966 148 K CA -0.492 55.794 56.287 -0.001 0.000 0.827 148 K CB 1.109 33.603 32.500 -0.009 0.000 1.178 148 K HN 0.128 nan 8.250 nan 0.000 0.437 149 D N 4.611 125.014 120.400 0.007 0.000 2.336 149 D HA 0.057 4.699 4.640 0.004 0.000 0.249 149 D C 0.621 176.929 176.300 0.013 0.000 1.213 149 D CA -0.028 53.978 54.000 0.010 0.000 0.870 149 D CB 1.254 42.061 40.800 0.013 0.000 1.076 149 D HN 0.322 nan 8.370 nan 0.000 0.483 150 V N 5.536 125.457 119.914 0.011 0.000 2.515 150 V HA -0.200 3.922 4.120 0.004 0.000 0.250 150 V C 2.554 178.665 176.094 0.028 0.000 1.058 150 V CA 1.380 63.688 62.300 0.013 0.000 1.064 150 V CB -0.370 31.457 31.823 0.008 0.000 0.675 150 V HN 0.550 nan 8.190 nan 0.000 0.461 151 R N 0.033 120.551 120.500 0.031 0.000 2.081 151 R HA -0.156 4.187 4.340 0.004 0.000 0.235 151 R C 2.098 178.423 176.300 0.042 0.000 1.131 151 R CA 1.757 57.881 56.100 0.040 0.000 0.960 151 R CB -0.450 29.869 30.300 0.032 0.000 0.856 151 R HN 0.508 nan 8.270 nan 0.000 0.436 152 D N 0.608 121.028 120.400 0.033 0.000 2.117 152 D HA -0.133 4.509 4.640 0.004 0.000 0.197 152 D C 1.829 178.154 176.300 0.042 0.000 0.987 152 D CA 1.548 55.568 54.000 0.033 0.000 0.829 152 D CB -0.232 40.583 40.800 0.025 0.000 0.961 152 D HN 0.258 nan 8.370 nan 0.000 0.460 153 A N 0.664 123.506 122.820 0.037 0.000 1.933 153 A HA -0.105 4.217 4.320 0.004 0.000 0.218 153 A C 2.406 180.027 177.584 0.062 0.000 1.175 153 A CA 0.833 52.893 52.037 0.038 0.000 0.628 153 A CB -0.710 18.300 19.000 0.016 0.000 0.814 153 A HN 0.194 nan 8.150 nan 0.000 0.444 154 L N -0.597 120.672 121.223 0.075 0.000 2.093 154 L HA -0.163 4.180 4.340 0.004 0.000 0.208 154 L C 2.037 179.025 176.870 0.196 0.000 1.085 154 L CA 1.162 56.092 54.840 0.150 0.000 0.755 154 L CB -0.592 41.562 42.059 0.158 0.000 0.904 154 L HN 0.284 nan 8.230 nan 0.000 0.435 155 D N -0.060 120.409 120.400 0.116 0.000 2.104 155 D HA -0.163 4.479 4.640 0.004 0.000 0.194 155 D C 2.356 178.707 176.300 0.086 0.000 0.994 155 D CA 1.009 55.060 54.000 0.085 0.000 0.830 155 D CB -0.129 40.702 40.800 0.051 0.000 0.959 155 D HN 0.128 nan 8.370 nan 0.000 0.452 156 R N -0.012 120.536 120.500 0.080 0.000 2.081 156 R HA -0.066 4.276 4.340 0.004 0.000 0.235 156 R C 2.257 178.612 176.300 0.091 0.000 1.131 156 R CA 0.594 56.734 56.100 0.067 0.000 0.960 156 R CB -0.839 29.499 30.300 0.062 0.000 0.856 156 R HN 0.280 nan 8.270 nan 0.000 0.436 157 M N 1.253 120.953 119.600 0.168 0.000 2.099 157 M HA -0.136 4.346 4.480 0.004 0.000 0.262 157 M C 2.222 178.808 176.300 0.477 0.000 1.067 157 M CA 1.724 57.191 55.300 0.278 0.000 1.124 157 M CB -0.170 32.537 32.600 0.177 0.000 1.353 157 M HN -0.020 nan 8.290 nan 0.000 0.410 158 K N -0.213 120.466 120.400 0.465 0.000 2.032 158 K HA -0.269 4.053 4.320 0.004 0.000 0.209 158 K C 2.040 178.680 176.600 0.068 0.000 1.048 158 K CA 2.093 58.509 56.287 0.215 0.000 0.927 158 K CB -0.390 32.121 32.500 0.018 0.000 0.712 158 K HN 0.545 nan 8.250 nan 0.000 0.441 159 E N -0.118 120.100 120.200 0.029 0.000 2.070 159 E HA -0.256 4.096 4.350 0.004 0.000 0.197 159 E C 1.815 178.341 176.600 -0.124 0.000 1.004 159 E CA 1.345 57.723 56.400 -0.037 0.000 0.805 159 E CB -0.208 29.475 29.700 -0.029 0.000 0.744 159 E HN 0.467 nan 8.360 nan 0.000 0.451 160 A N 0.374 123.058 122.820 -0.227 0.000 1.865 160 A HA -0.190 4.133 4.320 0.004 0.000 0.217 160 A C 1.967 179.180 177.584 -0.618 0.000 1.191 160 A CA 1.635 53.309 52.037 -0.605 0.000 0.623 160 A CB -1.055 17.284 19.000 -1.103 0.000 0.826 160 A HN 0.362 nan 8.150 nan 0.000 0.444 161 F N 0.554 120.311 119.950 -0.321 0.000 2.171 161 F HA -0.147 4.383 4.527 0.004 0.000 0.300 161 F C 2.144 177.857 175.800 -0.144 0.000 1.090 161 F CA 1.648 59.501 58.000 -0.246 0.000 1.293 161 F CB -0.390 38.491 39.000 -0.199 0.000 1.013 161 F HN 0.211 nan 8.300 nan 0.000 0.486 162 D N 0.180 120.592 120.400 0.019 0.000 2.117 162 D HA -0.150 4.492 4.640 0.004 0.000 0.197 162 D C 2.477 178.798 176.300 0.034 0.000 0.987 162 D CA 1.116 55.139 54.000 0.037 0.000 0.829 162 D CB -0.543 40.249 40.800 -0.013 0.000 0.961 162 D HN 0.222 nan 8.370 nan 0.000 0.460 163 L N 0.226 121.421 121.223 -0.046 0.000 2.046 163 L HA -0.137 4.205 4.340 0.004 0.000 0.208 163 L C 2.538 179.406 176.870 -0.003 0.000 1.077 163 L CA 0.674 55.489 54.840 -0.043 0.000 0.747 163 L CB -0.278 41.711 42.059 -0.116 0.000 0.896 163 L HN 0.044 nan 8.230 nan 0.000 0.432 164 L N -0.842 120.325 121.223 -0.095 0.000 2.083 164 L HA -0.137 4.205 4.340 0.004 0.000 0.209 164 L C 2.624 179.614 176.870 0.201 0.000 1.083 164 L CA 1.291 56.113 54.840 -0.029 0.000 0.752 164 L CB -1.151 40.674 42.059 -0.390 0.000 0.899 164 L HN 0.334 nan 8.230 nan 0.000 0.433 165 G N -0.626 108.292 108.800 0.196 0.000 2.402 165 G HA2 -0.265 3.697 3.960 0.004 0.000 0.216 165 G HA3 -0.265 3.697 3.960 0.004 0.000 0.216 165 G C 1.461 176.479 174.900 0.197 0.000 1.162 165 G CA 0.584 45.861 45.100 0.295 0.000 0.777 165 G HN 0.402 nan 8.290 nan 0.000 0.539 166 E N -0.722 119.567 120.200 0.147 0.000 2.085 166 E HA -0.221 4.131 4.350 0.004 0.000 0.194 166 E C 2.030 178.682 176.600 0.086 0.000 0.994 166 E CA 0.987 57.443 56.400 0.094 0.000 0.801 166 E CB -0.267 29.478 29.700 0.074 0.000 0.743 166 E HN 0.517 nan 8.360 nan 0.000 0.453 167 Y N 1.004 121.321 120.300 0.029 0.000 2.114 167 Y HA -0.234 4.318 4.550 0.004 0.000 0.284 167 Y C 2.235 178.125 175.900 -0.017 0.000 1.143 167 Y CA 1.942 60.045 58.100 0.005 0.000 1.135 167 Y CB -0.576 37.901 38.460 0.029 0.000 0.980 167 Y HN 0.054 nan 8.280 nan 0.000 0.499 168 V N -2.813 117.122 119.914 0.034 0.000 2.343 168 V HA -0.230 3.893 4.120 0.004 0.000 0.247 168 V C 1.990 177.981 176.094 -0.171 0.000 1.051 168 V CA 2.455 64.729 62.300 -0.044 0.000 1.036 168 V CB -1.624 30.318 31.823 0.197 0.000 0.654 168 V HN 0.448 nan 8.190 nan 0.000 0.451 169 T N 1.822 116.330 114.554 -0.076 0.000 2.708 169 T HA -0.170 4.182 4.350 0.004 0.000 0.266 169 T C 2.199 176.799 174.700 -0.166 0.000 1.037 169 T CA 2.362 64.412 62.100 -0.083 0.000 1.146 169 T CB -0.578 68.282 68.868 -0.014 0.000 0.865 169 T HN 0.890 nan 8.240 nan 0.000 0.435 170 S N 1.585 117.160 115.700 -0.208 0.000 2.400 170 S HA -0.149 4.324 4.470 0.004 0.000 0.232 170 S C 1.896 176.284 174.600 -0.353 0.000 1.025 170 S CA 0.786 58.847 58.200 -0.232 0.000 0.993 170 S CB -0.366 62.719 63.200 -0.193 0.000 0.808 170 S HN 0.349 nan 8.310 nan 0.000 0.478 171 Q N 0.578 120.014 119.800 -0.605 0.000 2.425 171 Q HA 0.256 4.598 4.340 0.004 0.000 0.204 171 Q C 1.511 177.167 176.000 -0.573 0.000 0.933 171 Q CA 0.677 56.010 55.803 -0.784 0.000 0.939 171 Q CB -0.163 27.615 28.738 -1.599 0.000 1.044 171 Q HN 0.832 nan 8.270 nan 0.000 0.513 172 G N 0.896 109.485 108.800 -0.353 0.000 2.160 172 G HA2 -0.301 3.661 3.960 0.004 0.000 0.251 172 G HA3 -0.301 3.661 3.960 0.004 0.000 0.251 172 G C -0.181 174.703 174.900 -0.027 0.000 1.008 172 G CA -0.027 44.982 45.100 -0.153 0.000 0.724 172 G HN 0.405 nan 8.290 nan 0.000 0.514 173 Y N 0.199 120.437 120.300 -0.104 0.000 2.411 173 Y HA 0.187 4.739 4.550 0.004 0.000 0.333 173 Y C 1.346 177.193 175.900 -0.089 0.000 1.186 173 Y CA -0.588 57.458 58.100 -0.090 0.000 1.381 173 Y CB 0.677 39.076 38.460 -0.102 0.000 1.273 173 Y HN 0.059 nan 8.280 nan 0.000 0.546 174 D N 2.234 122.676 120.400 0.070 0.000 2.340 174 D HA 0.017 4.659 4.640 0.004 0.000 0.220 174 D C 0.425 176.679 176.300 -0.076 0.000 1.039 174 D CA 0.426 54.416 54.000 -0.017 0.000 0.866 174 D CB 0.315 41.096 40.800 -0.030 0.000 0.913 174 D HN 0.437 nan 8.370 nan 0.000 0.523 175 I N 1.200 121.717 120.570 -0.090 0.000 2.754 175 I HA -0.026 4.146 4.170 0.004 0.000 0.285 175 I C 0.285 176.239 176.117 -0.272 0.000 1.166 175 I CA 0.103 61.299 61.300 -0.173 0.000 1.417 175 I CB 0.462 38.347 38.000 -0.193 0.000 1.382 175 I HN -0.289 nan 8.210 nan 0.000 0.588 176 R N 5.371 125.698 120.500 -0.287 0.000 2.854 176 R HA 0.511 4.853 4.340 0.004 0.000 0.271 176 R C -1.493 174.660 176.300 -0.245 0.000 0.996 176 R CA -0.727 55.215 56.100 -0.263 0.000 0.961 176 R CB 1.707 31.883 30.300 -0.208 0.000 1.182 176 R HN 0.382 nan 8.270 nan 0.000 0.479 177 F N 0.339 120.400 119.950 0.185 0.000 2.425 177 F HA 0.605 5.135 4.527 0.004 0.000 0.331 177 F C 0.319 176.345 175.800 0.377 0.000 1.085 177 F CA -0.584 57.602 58.000 0.310 0.000 1.028 177 F CB 1.890 41.108 39.000 0.365 0.000 1.177 177 F HN 0.436 nan 8.300 nan 0.000 0.487 178 A N 3.600 126.719 122.820 0.499 0.000 2.375 178 A HA 0.700 5.023 4.320 0.004 0.000 0.295 178 A C -0.926 176.835 177.584 0.296 0.000 1.066 178 A CA -0.540 51.691 52.037 0.325 0.000 0.722 178 A CB 0.517 19.680 19.000 0.271 0.000 1.206 178 A HN 0.720 nan 8.150 nan 0.000 0.435 179 I N 1.735 122.433 120.570 0.214 0.000 2.371 179 I HA 0.203 4.375 4.170 0.004 0.000 0.290 179 I C 0.564 176.797 176.117 0.192 0.000 1.028 179 I CA 0.005 61.423 61.300 0.196 0.000 1.345 179 I CB 1.430 39.464 38.000 0.056 0.000 1.407 179 I HN 0.785 nan 8.210 nan 0.000 0.501 180 E N 8.988 129.342 120.200 0.256 0.000 2.055 180 E HA 0.343 4.695 4.350 0.004 0.000 0.274 180 E C -2.417 174.398 176.600 0.359 0.000 0.949 180 E CA -1.955 54.621 56.400 0.292 0.000 0.775 180 E CB 0.921 30.802 29.700 0.302 0.000 1.097 180 E HN 0.243 nan 8.360 nan 0.000 0.404 181 P HA 0.230 nan 4.420 nan 0.000 0.277 181 P C -1.342 176.142 177.300 0.307 0.000 1.240 181 P CA -0.443 62.800 63.100 0.238 0.000 0.798 181 P CB 0.879 32.683 31.700 0.174 0.000 0.979 182 K N 2.119 122.615 120.400 0.161 0.000 2.557 182 K HA 0.323 4.645 4.320 0.004 0.000 0.257 182 K C -2.444 174.136 176.600 -0.034 0.000 0.933 182 K CA -1.682 54.600 56.287 -0.009 0.000 0.820 182 K CB 2.219 34.650 32.500 -0.115 0.000 1.330 182 K HN 0.086 nan 8.250 nan 0.000 0.432 183 P HA -0.039 nan 4.420 nan 0.000 0.222 183 P C -0.721 176.542 177.300 -0.062 0.000 1.157 183 P CA 0.740 63.808 63.100 -0.053 0.000 0.816 183 P CB 0.097 31.783 31.700 -0.024 0.000 0.813 184 N N -1.088 117.580 118.700 -0.054 0.000 2.927 184 N HA 0.125 4.867 4.740 0.004 0.000 0.248 184 N C -1.342 174.154 175.510 -0.023 0.000 1.443 184 N CA -0.497 52.529 53.050 -0.040 0.000 0.870 184 N CB 1.705 40.179 38.487 -0.021 0.000 1.444 184 N HN -0.113 nan 8.380 nan 0.000 0.519 185 E N -0.052 120.145 120.200 -0.005 0.000 7.393 185 E HA -0.081 4.271 4.350 0.004 0.000 0.240 185 E C -2.242 174.395 176.600 0.062 0.000 0.908 185 E CA -0.184 56.232 56.400 0.027 0.000 1.573 185 E CB 0.155 29.884 29.700 0.048 0.000 0.911 185 E HN 0.599 nan 8.360 nan 0.000 0.268 186 P HA 0.005 nan 4.420 nan 0.000 0.235 186 P C 0.150 177.439 177.300 -0.018 0.000 1.177 186 P CA 0.430 63.539 63.100 0.014 0.000 0.785 186 P CB 0.280 31.994 31.700 0.023 0.000 0.885 187 R N -0.050 120.420 120.500 -0.050 0.000 2.528 187 R HA 0.339 4.681 4.340 0.004 0.000 0.271 187 R C 1.920 178.198 176.300 -0.036 0.000 1.056 187 R CA 0.071 56.141 56.100 -0.050 0.000 1.117 187 R CB -0.877 29.376 30.300 -0.078 0.000 1.085 187 R HN -0.014 nan 8.270 nan 0.000 0.530 188 G N 0.622 109.406 108.800 -0.028 0.000 2.442 188 G HA2 -0.166 3.796 3.960 0.004 0.000 0.219 188 G HA3 -0.166 3.796 3.960 0.004 0.000 0.219 188 G C -0.021 174.863 174.900 -0.027 0.000 1.141 188 G CA 0.869 45.958 45.100 -0.019 0.000 0.763 188 G HN 0.500 nan 8.290 nan 0.000 0.554 189 D N -0.812 119.562 120.400 -0.042 0.000 2.934 189 D HA 0.438 5.080 4.640 0.004 0.000 0.230 189 D C -0.837 175.416 176.300 -0.080 0.000 1.204 189 D CA -0.412 53.554 54.000 -0.057 0.000 0.873 189 D CB 2.430 43.198 40.800 -0.053 0.000 1.645 189 D HN -0.004 nan 8.370 nan 0.000 0.502 190 I N 1.951 122.461 120.570 -0.099 0.000 2.392 190 I HA 0.257 4.429 4.170 0.004 0.000 0.295 190 I C 0.541 176.574 176.117 -0.140 0.000 0.985 190 I CA -0.753 60.469 61.300 -0.130 0.000 1.221 190 I CB 1.500 39.414 38.000 -0.144 0.000 1.366 190 I HN 0.119 nan 8.210 nan 0.000 0.467 191 L N 6.225 127.362 121.223 -0.144 0.000 2.467 191 L HA 0.175 4.517 4.340 0.004 0.000 0.270 191 L C 0.431 177.200 176.870 -0.168 0.000 1.205 191 L CA -0.586 54.165 54.840 -0.148 0.000 0.828 191 L CB 0.171 42.149 42.059 -0.136 0.000 1.101 191 L HN 0.560 nan 8.230 nan 0.000 0.479 192 L N 1.578 122.699 121.223 -0.169 0.000 3.713 192 L HA -0.177 4.165 4.340 0.004 0.000 0.499 192 L C -1.553 175.253 176.870 -0.106 0.000 1.281 192 L CA -0.479 54.290 54.840 -0.119 0.000 0.796 192 L CB -1.212 40.748 42.059 -0.164 0.000 1.535 192 L HN 0.619 nan 8.230 nan 0.000 0.851 193 P HA -0.062 nan 4.420 nan 0.000 0.229 193 P C 0.765 178.047 177.300 -0.031 0.000 1.160 193 P CA 1.601 64.600 63.100 -0.170 0.000 0.777 193 P CB 0.242 31.774 31.700 -0.280 0.000 0.814 194 T N -5.426 109.172 114.554 0.074 0.000 2.865 194 T HA 0.341 4.694 4.350 0.004 0.000 0.294 194 T C 1.035 175.860 174.700 0.208 0.000 1.119 194 T CA -0.672 61.548 62.100 0.201 0.000 1.007 194 T CB 1.331 70.372 68.868 0.289 0.000 1.225 194 T HN -0.296 nan 8.240 nan 0.000 0.515 195 V N 1.505 121.522 119.914 0.171 0.000 2.324 195 V HA -0.071 4.051 4.120 0.004 0.000 0.250 195 V C 2.893 179.046 176.094 0.098 0.000 1.060 195 V CA 2.774 65.146 62.300 0.119 0.000 1.042 195 V CB -1.440 30.427 31.823 0.073 0.000 0.650 195 V HN 1.096 nan 8.190 nan 0.000 0.450 196 G N -1.177 107.677 108.800 0.090 0.000 2.421 196 G HA2 -0.284 3.678 3.960 0.004 0.000 0.216 196 G HA3 -0.284 3.678 3.960 0.004 0.000 0.216 196 G C 1.283 176.166 174.900 -0.028 0.000 1.171 196 G CA 1.217 46.315 45.100 -0.003 0.000 0.775 196 G HN 0.639 nan 8.290 nan 0.000 0.543 197 H N 0.659 119.753 119.070 0.040 0.000 2.387 197 H HA 0.179 4.737 4.556 0.004 0.000 0.299 197 H C 2.807 178.166 175.328 0.053 0.000 1.090 197 H CA 1.349 57.420 56.048 0.039 0.000 1.332 197 H CB -0.084 29.688 29.762 0.018 0.000 1.386 197 H HN 0.422 nan 8.280 nan 0.000 0.516 198 A N 0.643 123.560 122.820 0.161 0.000 1.897 198 A HA -0.066 4.256 4.320 0.004 0.000 0.215 198 A C 2.285 179.935 177.584 0.110 0.000 1.181 198 A CA 1.002 53.104 52.037 0.108 0.000 0.620 198 A CB -0.715 18.328 19.000 0.071 0.000 0.821 198 A HN 0.307 nan 8.150 nan 0.000 0.443 199 L N -0.572 120.691 121.223 0.068 0.000 2.042 199 L HA -0.249 4.093 4.340 0.004 0.000 0.210 199 L C 3.085 179.976 176.870 0.035 0.000 1.076 199 L CA 1.239 56.100 54.840 0.035 0.000 0.749 199 L CB -0.550 41.526 42.059 0.029 0.000 0.893 199 L HN 0.449 nan 8.230 nan 0.000 0.432 200 A N -0.268 122.583 122.820 0.051 0.000 1.873 200 A HA -0.253 4.069 4.320 0.004 0.000 0.215 200 A C 2.180 179.794 177.584 0.050 0.000 1.186 200 A CA 1.434 53.492 52.037 0.035 0.000 0.616 200 A CB -0.856 18.159 19.000 0.026 0.000 0.823 200 A HN 0.399 nan 8.150 nan 0.000 0.442 201 F N 0.816 120.734 119.950 -0.054 0.000 2.126 201 F HA -0.201 4.328 4.527 0.004 0.000 0.299 201 F C 1.905 177.618 175.800 -0.144 0.000 1.096 201 F CA 1.840 59.789 58.000 -0.085 0.000 1.255 201 F CB -0.278 38.670 39.000 -0.087 0.000 0.997 201 F HN 0.186 nan 8.300 nan 0.000 0.479 202 I N 0.416 120.906 120.570 -0.133 0.000 2.264 202 I HA -0.279 3.893 4.170 0.004 0.000 0.248 202 I C 2.041 177.995 176.117 -0.271 0.000 1.111 202 I CA 1.282 62.416 61.300 -0.277 0.000 1.382 202 I CB -0.518 37.425 38.000 -0.095 0.000 1.060 202 I HN 0.140 nan 8.210 nan 0.000 0.418 203 E N 0.498 120.597 120.200 -0.169 0.000 2.409 203 E HA -0.163 4.189 4.350 0.004 0.000 0.198 203 E C 1.839 178.338 176.600 -0.167 0.000 1.024 203 E CA 0.672 56.996 56.400 -0.126 0.000 0.861 203 E CB -0.144 29.514 29.700 -0.071 0.000 0.788 203 E HN 0.298 nan 8.360 nan 0.000 0.521 204 R N -0.167 120.169 120.500 -0.272 0.000 2.317 204 R HA 0.223 4.565 4.340 0.004 0.000 0.208 204 R C 0.697 176.802 176.300 -0.325 0.000 0.914 204 R CA -0.023 55.912 56.100 -0.275 0.000 1.060 204 R CB -0.104 30.014 30.300 -0.304 0.000 1.015 204 R HN 0.079 nan 8.270 nan 0.000 0.498 205 L N 0.670 121.650 121.223 -0.405 0.000 2.453 205 L HA 0.091 4.433 4.340 0.004 0.000 0.261 205 L C 1.401 178.172 176.870 -0.165 0.000 1.179 205 L CA -0.417 54.196 54.840 -0.379 0.000 0.813 205 L CB 0.649 42.336 42.059 -0.619 0.000 1.110 205 L HN 0.039 nan 8.230 nan 0.000 0.466 206 E N 1.212 121.361 120.200 -0.086 0.000 2.150 206 E HA -0.097 4.255 4.350 0.004 0.000 0.193 206 E C 0.379 177.008 176.600 0.049 0.000 0.985 206 E CA 1.325 57.719 56.400 -0.011 0.000 0.814 206 E CB 0.063 29.768 29.700 0.010 0.000 0.752 206 E HN 0.433 nan 8.360 nan 0.000 0.466 207 R N 0.213 120.797 120.500 0.140 0.000 2.651 207 R HA 0.199 4.541 4.340 0.004 0.000 0.282 207 R C -2.057 174.432 176.300 0.315 0.000 1.565 207 R CA -1.261 54.960 56.100 0.202 0.000 1.661 207 R CB 1.075 31.508 30.300 0.221 0.000 1.189 207 R HN -0.064 nan 8.270 nan 0.000 0.621 208 P HA -0.231 nan 4.420 nan 0.000 0.221 208 P C 1.165 178.642 177.300 0.295 0.000 1.145 208 P CA 1.043 64.269 63.100 0.210 0.000 0.795 208 P CB 0.293 32.026 31.700 0.053 0.000 0.775 209 E N 0.441 120.774 120.200 0.221 0.000 2.268 209 E HA -0.141 4.211 4.350 0.004 0.000 0.195 209 E C 1.562 178.309 176.600 0.244 0.000 0.995 209 E CA 1.006 57.528 56.400 0.204 0.000 0.836 209 E CB -1.164 28.608 29.700 0.120 0.000 0.763 209 E HN 0.318 nan 8.360 nan 0.000 0.491 210 L N -0.161 121.172 121.223 0.184 0.000 2.554 210 L HA 0.093 4.435 4.340 0.004 0.000 0.226 210 L C 0.184 177.043 176.870 -0.017 0.000 1.137 210 L CA 0.282 55.113 54.840 -0.015 0.000 0.863 210 L CB -0.203 41.701 42.059 -0.260 0.000 0.985 210 L HN 0.005 nan 8.230 nan 0.000 0.451 211 Y N -0.956 119.588 120.300 0.406 0.000 2.425 211 Y HA 0.673 5.225 4.550 0.004 0.000 0.344 211 Y C 0.578 176.357 175.900 -0.201 0.000 0.969 211 Y CA -0.846 57.410 58.100 0.262 0.000 1.052 211 Y CB 1.752 40.270 38.460 0.098 0.000 1.215 211 Y HN -0.153 nan 8.280 nan 0.000 0.451 212 G N 0.596 109.114 108.800 -0.470 0.000 3.166 212 G HA2 0.691 4.653 3.960 0.004 0.000 0.267 212 G HA3 0.691 4.653 3.960 0.004 0.000 0.267 212 G C -1.283 173.417 174.900 -0.334 0.000 1.256 212 G CA -0.749 43.738 45.100 -1.022 0.000 0.859 212 G HN 0.715 nan 8.290 nan 0.000 0.590 213 V N -2.146 117.617 119.914 -0.252 0.000 2.960 213 V HA 0.801 4.923 4.120 0.004 0.000 0.315 213 V C -0.787 175.353 176.094 0.078 0.000 1.087 213 V CA -1.201 61.085 62.300 -0.022 0.000 0.982 213 V CB 2.058 33.881 31.823 0.001 0.000 1.039 213 V HN 0.617 nan 8.190 nan 0.000 0.437 214 N N 2.354 121.140 118.700 0.143 0.000 2.844 214 N HA 0.528 5.270 4.740 0.004 0.000 0.268 214 N C -3.001 172.623 175.510 0.191 0.000 1.574 214 N CA -1.823 51.347 53.050 0.200 0.000 0.838 214 N CB 1.175 39.786 38.487 0.208 0.000 1.177 214 N HN 0.512 nan 8.380 nan 0.000 0.495 215 P HA 0.118 nan 4.420 nan 0.000 0.271 215 P C -0.766 176.718 177.300 0.307 0.000 1.218 215 P CA 0.047 63.305 63.100 0.263 0.000 0.780 215 P CB 0.814 32.639 31.700 0.209 0.000 0.901 216 E N 1.698 122.005 120.200 0.177 0.000 2.183 216 E HA 0.180 4.533 4.350 0.004 0.000 0.271 216 E C 0.693 176.995 176.600 -0.496 0.000 0.919 216 E CA -0.723 55.562 56.400 -0.192 0.000 0.781 216 E CB 1.248 30.581 29.700 -0.612 0.000 1.140 216 E HN 0.018 nan 8.360 nan 0.000 0.402 217 V N 4.175 123.523 119.914 -0.943 0.000 2.231 217 V HA -0.282 3.840 4.120 0.004 0.000 0.248 217 V C 2.053 177.777 176.094 -0.618 0.000 1.054 217 V CA 2.556 64.006 62.300 -1.416 0.000 1.015 217 V CB -0.790 30.605 31.823 -0.714 0.000 0.638 217 V HN 0.955 nan 8.190 nan 0.000 0.444 218 G N -1.646 106.939 108.800 -0.358 0.000 2.450 218 G HA2 -0.262 3.700 3.960 0.004 0.000 0.220 218 G HA3 -0.262 3.700 3.960 0.004 0.000 0.220 218 G C 1.302 176.208 174.900 0.010 0.000 1.130 218 G CA 1.138 46.148 45.100 -0.151 0.000 0.760 218 G HN 0.697 nan 8.290 nan 0.000 0.557 219 H N -0.099 118.917 119.070 -0.089 0.000 2.363 219 H HA 0.009 4.568 4.556 0.004 0.000 0.301 219 H C 2.501 177.854 175.328 0.042 0.000 1.074 219 H CA 0.819 56.862 56.048 -0.007 0.000 1.354 219 H CB 0.337 30.120 29.762 0.035 0.000 1.397 219 H HN 0.248 nan 8.280 nan 0.000 0.516 220 E N 1.074 121.403 120.200 0.216 0.000 2.152 220 E HA -0.132 4.220 4.350 0.004 0.000 0.192 220 E C 2.060 178.741 176.600 0.135 0.000 0.983 220 E CA 0.705 57.239 56.400 0.224 0.000 0.818 220 E CB -0.105 29.836 29.700 0.403 0.000 0.758 220 E HN 0.622 nan 8.360 nan 0.000 0.467 221 Q N -0.101 119.743 119.800 0.073 0.000 2.224 221 Q HA 0.026 4.368 4.340 0.004 0.000 0.203 221 Q C 2.101 178.112 176.000 0.019 0.000 0.970 221 Q CA 0.762 56.583 55.803 0.030 0.000 0.865 221 Q CB -0.119 28.607 28.738 -0.019 0.000 0.922 221 Q HN 0.263 nan 8.270 nan 0.000 0.445 222 M N -0.402 119.215 119.600 0.028 0.000 2.358 222 M HA -0.097 4.385 4.480 0.004 0.000 0.264 222 M C 1.684 177.997 176.300 0.023 0.000 1.064 222 M CA 1.006 56.316 55.300 0.015 0.000 1.093 222 M CB 0.106 32.717 32.600 0.019 0.000 1.401 222 M HN 0.133 nan 8.290 nan 0.000 0.440 223 A N -0.413 122.432 122.820 0.041 0.000 2.307 223 A HA 0.443 4.765 4.320 0.004 0.000 0.218 223 A C 1.554 179.159 177.584 0.036 0.000 1.228 223 A CA 0.501 52.562 52.037 0.040 0.000 0.857 223 A CB -0.734 18.299 19.000 0.056 0.000 0.897 223 A HN 0.598 nan 8.150 nan 0.000 0.495 224 G N -0.633 108.185 108.800 0.029 0.000 2.168 224 G HA2 -0.251 3.712 3.960 0.004 0.000 0.257 224 G HA3 -0.251 3.712 3.960 0.004 0.000 0.257 224 G C 0.164 175.078 174.900 0.023 0.000 0.997 224 G CA 0.706 45.818 45.100 0.020 0.000 0.708 224 G HN 0.478 nan 8.290 nan 0.000 0.520 225 L N -0.309 120.942 121.223 0.046 0.000 2.439 225 L HA 0.399 4.741 4.340 0.004 0.000 0.259 225 L C 0.815 177.709 176.870 0.040 0.000 1.129 225 L CA -1.050 53.818 54.840 0.048 0.000 0.803 225 L CB 0.637 42.747 42.059 0.085 0.000 1.161 225 L HN 0.162 nan 8.230 nan 0.000 0.462 226 N N 0.655 119.346 118.700 -0.014 0.000 2.420 226 N HA 0.033 4.775 4.740 0.004 0.000 0.249 226 N C 0.349 175.891 175.510 0.053 0.000 1.033 226 N CA 0.038 53.038 53.050 -0.084 0.000 0.944 226 N CB 0.815 39.037 38.487 -0.442 0.000 1.113 226 N HN 0.556 nan 8.380 nan 0.000 0.502 227 F N 6.475 126.414 119.950 -0.019 0.000 2.113 227 F HA 0.097 4.626 4.527 0.003 0.000 0.297 227 F C -0.819 175.013 175.800 0.052 0.000 1.103 227 F CA 0.892 58.910 58.000 0.030 0.000 1.248 227 F CB -0.452 38.575 39.000 0.044 0.000 0.999 227 F HN 0.476 nan 8.300 nan 0.000 0.475 228 P HA -0.195 nan 4.420 nan 0.000 0.216 228 P C 1.048 178.367 177.300 0.033 0.000 1.150 228 P CA 1.949 65.059 63.100 0.017 0.000 0.843 228 P CB -0.337 31.451 31.700 0.147 0.000 0.787 229 H N -1.485 117.524 119.070 -0.101 0.000 2.357 229 H HA -0.038 4.520 4.556 0.003 0.000 0.301 229 H C 2.221 177.466 175.328 -0.139 0.000 1.082 229 H CA 0.910 56.887 56.048 -0.118 0.000 1.342 229 H CB -0.564 29.140 29.762 -0.097 0.000 1.389 229 H HN 0.176 nan 8.280 nan 0.000 0.511 230 G N 1.286 110.073 108.800 -0.022 0.000 2.422 230 G HA2 -0.198 3.764 3.960 0.004 0.000 0.218 230 G HA3 -0.198 3.764 3.960 0.004 0.000 0.218 230 G C 1.578 176.367 174.900 -0.185 0.000 1.146 230 G CA 0.502 45.546 45.100 -0.094 0.000 0.769 230 G HN 0.169 nan 8.290 nan 0.000 0.547 231 I N 1.944 122.306 120.570 -0.346 0.000 2.252 231 I HA -0.094 4.078 4.170 0.004 0.000 0.245 231 I C 3.246 179.278 176.117 -0.143 0.000 1.102 231 I CA 0.968 62.070 61.300 -0.329 0.000 1.385 231 I CB -1.353 36.373 38.000 -0.455 0.000 1.064 231 I HN 0.254 nan 8.210 nan 0.000 0.414 232 A N 0.184 122.942 122.820 -0.103 0.000 1.883 232 A HA -0.301 4.021 4.320 0.004 0.000 0.217 232 A C 2.370 179.957 177.584 0.005 0.000 1.186 232 A CA 2.146 54.155 52.037 -0.047 0.000 0.624 232 A CB -0.834 18.113 19.000 -0.088 0.000 0.822 232 A HN 0.541 nan 8.150 nan 0.000 0.444 233 Q N -0.719 119.066 119.800 -0.024 0.000 2.084 233 Q HA -0.101 4.241 4.340 0.004 0.000 0.202 233 Q C 2.191 178.278 176.000 0.145 0.000 0.978 233 Q CA 1.650 57.484 55.803 0.052 0.000 0.844 233 Q CB -0.374 28.360 28.738 -0.007 0.000 0.898 233 Q HN 0.608 nan 8.270 nan 0.000 0.426 234 A N 0.710 123.559 122.820 0.048 0.000 1.908 234 A HA -0.183 4.139 4.320 0.004 0.000 0.218 234 A C 2.051 179.674 177.584 0.065 0.000 1.181 234 A CA 1.355 53.413 52.037 0.035 0.000 0.627 234 A CB -0.792 18.190 19.000 -0.029 0.000 0.818 234 A HN 0.466 nan 8.150 nan 0.000 0.445 235 L N -2.691 118.574 121.223 0.069 0.000 2.046 235 L HA -0.215 4.127 4.340 0.004 0.000 0.208 235 L C 2.517 179.474 176.870 0.146 0.000 1.077 235 L CA 1.709 56.607 54.840 0.097 0.000 0.747 235 L CB -0.502 41.604 42.059 0.079 0.000 0.896 235 L HN 0.753 nan 8.230 nan 0.000 0.432 236 W N 0.759 122.047 121.300 -0.019 0.000 2.342 236 W HA -0.241 4.421 4.660 0.003 0.000 0.297 236 W C 2.362 178.877 176.519 -0.006 0.000 1.213 236 W CA 1.701 59.036 57.345 -0.017 0.000 1.251 236 W CB -0.084 29.356 29.460 -0.033 0.000 1.136 236 W HN 0.100 nan 8.180 nan 0.000 0.526 237 A N -0.173 122.691 122.820 0.073 0.000 2.167 237 A HA 0.311 4.633 4.320 0.004 0.000 0.214 237 A C 1.786 179.328 177.584 -0.070 0.000 1.151 237 A CA 1.206 53.192 52.037 -0.084 0.000 0.735 237 A CB -1.136 17.884 19.000 0.033 0.000 0.802 237 A HN 0.941 nan 8.150 nan 0.000 0.467 238 G N -0.796 108.001 108.800 -0.005 0.000 2.160 238 G HA2 -0.217 3.746 3.960 0.004 0.000 0.244 238 G HA3 -0.217 3.746 3.960 0.004 0.000 0.244 238 G C 0.473 175.453 174.900 0.134 0.000 1.022 238 G CA 0.545 45.679 45.100 0.057 0.000 0.741 238 G HN 0.354 nan 8.290 nan 0.000 0.508 239 K N -0.786 119.648 120.400 0.056 0.000 2.438 239 K HA 0.286 4.608 4.320 0.004 0.000 0.205 239 K C 0.681 177.219 176.600 -0.103 0.000 1.033 239 K CA -0.491 55.723 56.287 -0.122 0.000 1.089 239 K CB 0.700 33.082 32.500 -0.197 0.000 0.857 239 K HN 0.385 nan 8.250 nan 0.000 0.522 240 L N 2.164 123.462 121.223 0.124 0.000 2.395 240 L HA 0.185 4.527 4.340 0.004 0.000 0.268 240 L C 0.329 177.445 176.870 0.410 0.000 1.223 240 L CA 0.097 55.026 54.840 0.149 0.000 1.093 240 L CB -0.397 41.695 42.059 0.055 0.000 1.349 240 L HN -0.071 nan 8.230 nan 0.000 0.427 241 F N 2.239 122.289 119.950 0.167 0.000 2.512 241 F HA 0.184 4.714 4.527 0.003 0.000 0.296 241 F C 1.215 177.196 175.800 0.301 0.000 1.110 241 F CA 0.117 58.236 58.000 0.198 0.000 1.446 241 F CB -0.503 38.591 39.000 0.156 0.000 1.092 241 F HN 0.519 nan 8.300 nan 0.000 0.554 242 H N -1.833 117.431 119.070 0.324 0.000 2.987 242 H HA 0.428 4.987 4.556 0.004 0.000 0.316 242 H C -1.527 173.861 175.328 0.099 0.000 1.380 242 H CA -0.737 55.449 56.048 0.230 0.000 1.160 242 H CB 2.021 31.870 29.762 0.146 0.000 1.865 242 H HN -0.058 nan 8.280 nan 0.000 0.521 243 I N 1.832 122.343 120.570 -0.098 0.000 2.802 243 I HA 0.207 4.379 4.170 0.004 0.000 0.298 243 I C -1.465 174.650 176.117 -0.004 0.000 1.176 243 I CA -0.530 60.739 61.300 -0.053 0.000 1.025 243 I CB 2.180 40.030 38.000 -0.250 0.000 1.243 243 I HN 0.444 nan 8.210 nan 0.000 0.424 244 D N 6.844 127.295 120.400 0.084 0.000 2.381 244 D HA 0.538 5.180 4.640 0.004 0.000 0.235 244 D C -1.068 175.169 176.300 -0.105 0.000 1.068 244 D CA 0.075 54.119 54.000 0.073 0.000 0.832 244 D CB 1.717 42.569 40.800 0.086 0.000 1.101 244 D HN 0.302 nan 8.370 nan 0.000 0.515 245 L N 3.584 124.671 121.223 -0.227 0.000 2.317 245 L HA 0.586 4.928 4.340 0.004 0.000 0.281 245 L C 0.163 177.062 176.870 0.048 0.000 1.024 245 L CA -0.731 53.963 54.840 -0.243 0.000 0.810 245 L CB 1.130 42.769 42.059 -0.700 0.000 1.240 245 L HN 0.446 nan 8.230 nan 0.000 0.427 246 N N 1.367 120.177 118.700 0.183 0.000 3.395 246 N HA 0.544 5.287 4.740 0.004 0.000 0.293 246 N C -1.066 174.541 175.510 0.162 0.000 1.489 246 N CA -0.548 52.627 53.050 0.208 0.000 0.871 246 N CB 1.086 39.628 38.487 0.092 0.000 1.649 246 N HN 0.527 nan 8.380 nan 0.000 0.501 247 G N -1.621 107.212 108.800 0.054 0.000 2.533 247 G HA2 0.606 4.568 3.960 0.004 0.000 0.304 247 G HA3 0.606 4.568 3.960 0.004 0.000 0.304 247 G C -1.711 173.150 174.900 -0.064 0.000 1.263 247 G CA -0.382 44.700 45.100 -0.030 0.000 0.964 247 G HN 0.723 nan 8.290 nan 0.000 0.479 248 Q N -0.414 119.334 119.800 -0.087 0.000 2.327 248 Q HA 0.314 4.656 4.340 0.004 0.000 0.265 248 Q C -1.599 174.342 176.000 -0.098 0.000 0.993 248 Q CA -0.493 55.245 55.803 -0.110 0.000 0.885 248 Q CB 1.185 29.857 28.738 -0.110 0.000 1.379 248 Q HN 0.513 nan 8.270 nan 0.000 0.408 249 N N 2.919 121.553 118.700 -0.111 0.000 3.105 249 N HA 0.589 5.331 4.740 0.004 0.000 0.256 249 N C -0.211 175.251 175.510 -0.080 0.000 1.174 249 N CA 0.530 53.531 53.050 -0.082 0.000 1.030 249 N CB 1.199 39.644 38.487 -0.069 0.000 1.305 249 N HN 0.935 nan 8.380 nan 0.000 0.509 250 G N 1.043 109.804 108.800 -0.065 0.000 2.584 250 G HA2 -0.260 3.702 3.960 0.004 0.000 0.229 250 G HA3 -0.260 3.702 3.960 0.004 0.000 0.229 250 G C -0.405 174.463 174.900 -0.053 0.000 1.320 250 G CA -0.809 44.263 45.100 -0.046 0.000 0.891 250 G HN 0.337 nan 8.290 nan 0.000 0.573 251 I N 2.293 122.845 120.570 -0.031 0.000 2.291 251 I HA 0.526 4.698 4.170 0.004 0.000 0.292 251 I C 0.637 176.745 176.117 -0.016 0.000 1.064 251 I CA 0.089 61.378 61.300 -0.019 0.000 1.269 251 I CB 0.638 38.638 38.000 -0.001 0.000 1.418 251 I HN 0.886 nan 8.210 nan 0.000 0.485 252 K N 5.101 125.482 120.400 -0.033 0.000 2.889 252 K HA 0.246 4.568 4.320 0.004 0.000 0.290 252 K C -0.877 175.704 176.600 -0.031 0.000 1.035 252 K CA -1.097 55.189 56.287 -0.003 0.000 0.776 252 K CB 0.492 32.983 32.500 -0.016 0.000 1.457 252 K HN 0.268 nan 8.250 nan 0.000 0.363 253 Y N 0.338 120.653 120.300 0.024 0.000 2.709 253 Y HA 0.123 4.675 4.550 0.004 0.000 0.348 253 Y C 0.130 176.039 175.900 0.015 0.000 1.267 253 Y CA -0.274 57.840 58.100 0.024 0.000 1.486 253 Y CB 0.112 38.598 38.460 0.043 0.000 1.356 253 Y HN 0.618 nan 8.280 nan 0.000 0.639 254 D N 2.138 122.538 120.400 0.001 0.000 2.342 254 D HA 0.030 4.672 4.640 0.004 0.000 0.260 254 D C 0.301 176.527 176.300 -0.124 0.000 1.278 254 D CA 0.242 54.205 54.000 -0.061 0.000 0.910 254 D CB 0.849 41.662 40.800 0.023 0.000 1.079 254 D HN 0.722 nan 8.370 nan 0.000 0.496 255 Q N 1.987 121.611 119.800 -0.293 0.000 2.212 255 Q HA -0.033 4.310 4.340 0.004 0.000 0.199 255 Q C -0.098 175.844 176.000 -0.097 0.000 0.950 255 Q CA 0.360 56.024 55.803 -0.232 0.000 0.863 255 Q CB 0.293 28.849 28.738 -0.303 0.000 0.944 255 Q HN 0.544 nan 8.270 nan 0.000 0.465 256 D N 0.793 121.140 120.400 -0.088 0.000 2.689 256 D HA -0.166 4.476 4.640 0.004 0.000 0.237 256 D C -0.710 175.609 176.300 0.032 0.000 1.148 256 D CA 0.704 54.676 54.000 -0.046 0.000 0.656 256 D CB -1.376 39.355 40.800 -0.114 0.000 1.050 256 D HN 0.244 nan 8.370 nan 0.000 0.426 257 L N -0.392 120.851 121.223 0.035 0.000 2.476 257 L HA 0.186 4.529 4.340 0.004 0.000 0.264 257 L C 1.742 178.704 176.870 0.154 0.000 1.224 257 L CA -0.493 54.399 54.840 0.086 0.000 0.821 257 L CB 0.286 42.355 42.059 0.016 0.000 1.101 257 L HN 0.129 nan 8.230 nan 0.000 0.488 258 R N 0.720 121.303 120.500 0.139 0.000 2.679 258 R HA 0.081 4.423 4.340 0.004 0.000 0.268 258 R C -0.428 175.856 176.300 -0.028 0.000 1.044 258 R CA -0.572 55.505 56.100 -0.039 0.000 1.105 258 R CB 0.264 30.453 30.300 -0.186 0.000 0.989 258 R HN 0.370 nan 8.270 nan 0.000 0.447 259 F N 2.178 122.018 119.950 -0.183 0.000 2.572 259 F HA 0.264 4.793 4.527 0.003 0.000 0.370 259 F C 1.313 177.071 175.800 -0.071 0.000 1.103 259 F CA 1.533 59.512 58.000 -0.036 0.000 1.286 259 F CB 0.656 39.765 39.000 0.182 0.000 1.105 259 F HN 0.939 nan 8.300 nan 0.000 0.583 260 G N 3.280 111.574 108.800 -0.842 0.000 2.279 260 G HA2 -0.122 3.840 3.960 0.004 0.000 0.223 260 G HA3 -0.122 3.840 3.960 0.004 0.000 0.223 260 G C 0.338 175.027 174.900 -0.351 0.000 1.015 260 G CA 0.005 44.693 45.100 -0.688 0.000 0.621 260 G HN 1.292 nan 8.290 nan 0.000 0.506 261 A N 0.121 122.801 122.820 -0.234 0.000 2.310 261 A HA 0.834 5.157 4.320 0.004 0.000 0.260 261 A C 1.955 179.457 177.584 -0.136 0.000 1.112 261 A CA 1.972 53.921 52.037 -0.146 0.000 0.804 261 A CB 0.008 18.955 19.000 -0.088 0.000 1.081 261 A HN 2.552 nan 8.150 nan 0.000 0.499 262 G N -0.299 108.441 108.800 -0.100 0.000 2.509 262 G HA2 -0.195 3.767 3.960 0.004 0.000 0.256 262 G HA3 -0.195 3.767 3.960 0.004 0.000 0.256 262 G C -0.110 174.736 174.900 -0.091 0.000 1.152 262 G CA 0.426 45.472 45.100 -0.089 0.000 0.951 262 G HN 1.128 nan 8.290 nan 0.000 0.559 263 D N 1.482 121.832 120.400 -0.082 0.000 2.435 263 D HA 0.368 5.010 4.640 0.004 0.000 0.230 263 D C 1.606 177.858 176.300 -0.080 0.000 1.215 263 D CA -0.286 53.678 54.000 -0.059 0.000 0.947 263 D CB 0.844 41.630 40.800 -0.023 0.000 1.048 263 D HN 0.427 nan 8.370 nan 0.000 0.512 264 L N 5.006 126.168 121.223 -0.102 0.000 2.093 264 L HA -0.054 4.288 4.340 0.004 0.000 0.208 264 L C 2.081 178.893 176.870 -0.097 0.000 1.085 264 L CA 1.593 56.348 54.840 -0.142 0.000 0.755 264 L CB -0.141 41.830 42.059 -0.147 0.000 0.904 264 L HN 0.288 nan 8.230 nan 0.000 0.435 265 R N -0.698 119.771 120.500 -0.051 0.000 2.092 265 R HA -0.027 4.315 4.340 0.004 0.000 0.231 265 R C 2.215 178.604 176.300 0.147 0.000 1.119 265 R CA 1.075 57.167 56.100 -0.013 0.000 0.970 265 R CB -0.537 29.787 30.300 0.040 0.000 0.864 265 R HN 0.508 nan 8.270 nan 0.000 0.440 266 A N 1.358 124.275 122.820 0.162 0.000 1.933 266 A HA -0.110 4.212 4.320 0.004 0.000 0.218 266 A C 2.365 180.077 177.584 0.214 0.000 1.175 266 A CA 1.633 53.813 52.037 0.239 0.000 0.628 266 A CB -0.514 18.579 19.000 0.155 0.000 0.814 266 A HN 0.381 nan 8.150 nan 0.000 0.444 267 A N -0.863 122.005 122.820 0.080 0.000 1.877 267 A HA -0.073 4.249 4.320 0.004 0.000 0.216 267 A C 2.040 179.662 177.584 0.063 0.000 1.186 267 A CA 1.657 53.717 52.037 0.038 0.000 0.620 267 A CB -0.808 17.973 19.000 -0.365 0.000 0.822 267 A HN 0.727 nan 8.150 nan 0.000 0.443 268 F N -0.693 119.142 119.950 -0.192 0.000 2.065 268 F HA -0.252 4.277 4.527 0.003 0.000 0.298 268 F C 2.057 177.695 175.800 -0.268 0.000 1.112 268 F CA 2.105 59.905 58.000 -0.334 0.000 1.212 268 F CB -0.590 38.063 39.000 -0.579 0.000 0.975 268 F HN 0.409 nan 8.300 nan 0.000 0.476 269 W N -0.140 121.158 121.300 -0.003 0.000 2.402 269 W HA -0.118 4.545 4.660 0.006 0.000 0.286 269 W C 2.214 178.679 176.519 -0.091 0.000 1.221 269 W CA 0.546 57.828 57.345 -0.105 0.000 1.257 269 W CB -0.600 28.884 29.460 0.040 0.000 1.120 269 W HN 0.156 nan 8.180 nan 0.000 0.551 270 L N 0.201 121.553 121.223 0.215 0.000 1.994 270 L HA -0.189 4.154 4.340 0.004 0.000 0.208 270 L C 2.121 179.024 176.870 0.054 0.000 1.071 270 L CA 1.905 56.849 54.840 0.174 0.000 0.745 270 L CB -1.165 41.083 42.059 0.316 0.000 0.892 270 L HN -0.136 nan 8.230 nan 0.000 0.431 271 V N 0.025 119.913 119.914 -0.043 0.000 2.407 271 V HA -0.298 3.824 4.120 0.004 0.000 0.248 271 V C 2.332 178.325 176.094 -0.167 0.000 1.055 271 V CA 1.878 64.069 62.300 -0.182 0.000 1.049 271 V CB -0.859 30.726 31.823 -0.397 0.000 0.662 271 V HN 0.619 nan 8.190 nan 0.000 0.455 272 D N -0.080 120.157 120.400 -0.271 0.000 2.116 272 D HA -0.228 4.415 4.640 0.004 0.000 0.193 272 D C 1.965 178.254 176.300 -0.017 0.000 0.998 272 D CA 1.651 55.532 54.000 -0.198 0.000 0.836 272 D CB -0.112 40.511 40.800 -0.295 0.000 0.951 272 D HN 0.303 nan 8.370 nan 0.000 0.449 273 L N 0.093 121.332 121.223 0.027 0.000 2.027 273 L HA 0.003 4.345 4.340 0.004 0.000 0.206 273 L C 2.153 179.051 176.870 0.048 0.000 1.074 273 L CA 1.457 56.327 54.840 0.050 0.000 0.745 273 L CB -0.684 41.405 42.059 0.049 0.000 0.898 273 L HN 0.204 nan 8.230 nan 0.000 0.433 274 L N -0.513 120.739 121.223 0.047 0.000 2.042 274 L HA -0.192 4.150 4.340 0.004 0.000 0.210 274 L C 2.656 179.611 176.870 0.141 0.000 1.076 274 L CA 1.235 56.136 54.840 0.101 0.000 0.749 274 L CB -0.773 41.369 42.059 0.137 0.000 0.893 274 L HN 0.315 nan 8.230 nan 0.000 0.432 275 E N -0.115 120.144 120.200 0.099 0.000 2.072 275 E HA -0.138 4.214 4.350 0.004 0.000 0.190 275 E C 2.422 179.061 176.600 0.066 0.000 0.982 275 E CA 1.549 58.002 56.400 0.087 0.000 0.803 275 E CB -0.269 29.466 29.700 0.058 0.000 0.755 275 E HN 0.532 nan 8.360 nan 0.000 0.453 276 S N 0.781 116.515 115.700 0.057 0.000 2.406 276 S HA 0.053 4.525 4.470 0.004 0.000 0.228 276 S C 2.113 176.748 174.600 0.059 0.000 1.020 276 S CA 0.859 59.091 58.200 0.055 0.000 0.965 276 S CB -0.040 63.196 63.200 0.059 0.000 0.798 276 S HN 0.197 nan 8.310 nan 0.000 0.488 277 A N 1.029 123.892 122.820 0.072 0.000 2.206 277 A HA 0.495 4.817 4.320 0.004 0.000 0.211 277 A C 1.814 179.449 177.584 0.084 0.000 1.158 277 A CA 0.672 52.756 52.037 0.079 0.000 0.761 277 A CB -1.382 17.672 19.000 0.090 0.000 0.801 277 A HN 1.588 nan 8.150 nan 0.000 0.473 278 G N -1.674 107.174 108.800 0.081 0.000 2.221 278 G HA2 -0.333 3.629 3.960 0.004 0.000 0.265 278 G HA3 -0.333 3.629 3.960 0.004 0.000 0.265 278 G C 0.037 174.975 174.900 0.064 0.000 1.041 278 G CA 0.231 45.364 45.100 0.054 0.000 0.807 278 G HN 1.094 nan 8.290 nan 0.000 0.502 279 Y N 1.542 121.842 120.300 0.001 0.000 2.805 279 Y HA 0.260 4.812 4.550 0.003 0.000 0.331 279 Y C 1.411 177.285 175.900 -0.043 0.000 1.241 279 Y CA 0.548 58.642 58.100 -0.011 0.000 1.546 279 Y CB 0.665 39.122 38.460 -0.004 0.000 1.248 279 Y HN 0.501 nan 8.280 nan 0.000 0.559 280 S N 2.929 118.227 115.700 -0.670 0.000 2.559 280 S HA 0.387 4.859 4.470 0.004 0.000 0.226 280 S C 0.786 174.930 174.600 -0.759 0.000 1.000 280 S CA -0.076 57.785 58.200 -0.565 0.000 0.948 280 S CB -0.085 62.939 63.200 -0.294 0.000 0.870 280 S HN 0.869 nan 8.310 nan 0.000 0.497 281 G N 1.931 109.899 108.800 -1.386 0.000 2.525 281 G HA2 0.583 4.545 3.960 0.004 0.000 0.287 281 G HA3 0.583 4.545 3.960 0.004 0.000 0.287 281 G C -3.092 171.481 174.900 -0.545 0.000 1.350 281 G CA -1.981 42.666 45.100 -0.754 0.000 1.039 281 G HN 0.198 nan 8.290 nan 0.000 0.513 282 P HA 0.265 nan 4.420 nan 0.000 0.268 282 P C -0.563 176.605 177.300 -0.220 0.000 1.205 282 P CA -0.195 62.766 63.100 -0.231 0.000 0.771 282 P CB 0.559 32.181 31.700 -0.130 0.000 0.858 283 R N 1.864 122.187 120.500 -0.294 0.000 2.565 283 R HA 0.199 4.542 4.340 0.004 0.000 0.286 283 R C 0.104 176.046 176.300 -0.597 0.000 1.256 283 R CA -0.113 55.727 56.100 -0.434 0.000 1.238 283 R CB -0.842 29.107 30.300 -0.586 0.000 1.153 283 R HN 0.523 nan 8.270 nan 0.000 0.553 284 H N 3.211 121.897 119.070 -0.641 0.000 2.562 284 H HA 0.218 4.776 4.556 0.004 0.000 0.314 284 H C -0.808 174.132 175.328 -0.648 0.000 1.079 284 H CA -0.518 55.224 56.048 -0.509 0.000 1.349 284 H CB 0.576 30.239 29.762 -0.165 0.000 1.432 284 H HN 0.276 nan 8.280 nan 0.000 0.479 285 F N 3.459 122.932 119.950 -0.795 0.000 2.404 285 F HA 0.092 4.621 4.527 0.003 0.000 0.354 285 F C 0.463 175.941 175.800 -0.536 0.000 1.122 285 F CA -0.725 56.906 58.000 -0.616 0.000 1.080 285 F CB 1.140 39.704 39.000 -0.728 0.000 1.131 285 F HN 0.524 nan 8.300 nan 0.000 0.471 286 D N 5.820 126.176 120.400 -0.072 0.000 2.479 286 D HA 0.228 4.871 4.640 0.004 0.000 0.247 286 D C -1.149 175.251 176.300 0.166 0.000 1.119 286 D CA -0.202 53.829 54.000 0.051 0.000 0.922 286 D CB 0.067 40.962 40.800 0.159 0.000 1.014 286 D HN 0.296 nan 8.370 nan 0.000 0.510 287 F N -0.138 119.790 119.950 -0.036 0.000 2.603 287 F HA 0.651 5.181 4.527 0.005 0.000 0.317 287 F C -1.033 174.733 175.800 -0.058 0.000 1.066 287 F CA -1.113 56.869 58.000 -0.031 0.000 0.941 287 F CB 1.603 40.610 39.000 0.012 0.000 1.291 287 F HN -0.267 nan 8.300 nan 0.000 0.472 288 K N 3.203 123.315 120.400 -0.479 0.000 2.425 288 K HA 0.402 4.724 4.320 0.004 0.000 0.259 288 K C -2.807 173.611 176.600 -0.303 0.000 0.978 288 K CA -1.917 54.033 56.287 -0.562 0.000 0.883 288 K CB 1.801 33.855 32.500 -0.743 0.000 1.110 288 K HN 0.321 nan 8.250 nan 0.000 0.436 289 P HA 0.072 nan 4.420 nan 0.000 0.267 289 P C -2.508 174.902 177.300 0.182 0.000 1.209 289 P CA -1.100 62.008 63.100 0.014 0.000 0.763 289 P CB -0.006 31.658 31.700 -0.060 0.000 0.816 290 P HA -0.027 nan 4.420 nan 0.000 0.267 290 P C 0.984 178.392 177.300 0.180 0.000 1.201 290 P CA 0.009 63.244 63.100 0.225 0.000 0.775 290 P CB 0.439 32.217 31.700 0.130 0.000 0.854 291 R N 0.966 121.584 120.500 0.196 0.000 2.316 291 R HA -0.062 4.280 4.340 0.004 0.000 0.202 291 R C 1.023 177.281 176.300 -0.069 0.000 1.029 291 R CA 1.525 57.596 56.100 -0.048 0.000 1.018 291 R CB -1.272 28.937 30.300 -0.151 0.000 0.888 291 R HN 0.466 nan 8.270 nan 0.000 0.471 292 T N -1.971 112.576 114.554 -0.012 0.000 3.007 292 T HA -0.029 4.323 4.350 0.004 0.000 0.270 292 T C 0.407 175.072 174.700 -0.058 0.000 1.107 292 T CA 0.490 62.572 62.100 -0.030 0.000 1.118 292 T CB -0.046 68.821 68.868 -0.001 0.000 0.889 292 T HN 0.179 nan 8.240 nan 0.000 0.506 293 E N 3.032 123.189 120.200 -0.072 0.000 2.277 293 E HA 0.362 4.714 4.350 0.004 0.000 0.274 293 E C -0.140 176.350 176.600 -0.183 0.000 1.022 293 E CA -0.660 55.684 56.400 -0.093 0.000 0.853 293 E CB 1.084 30.742 29.700 -0.069 0.000 1.086 293 E HN 0.629 nan 8.360 nan 0.000 0.397 294 D N 0.217 120.519 120.400 -0.164 0.000 2.478 294 D HA 0.067 4.709 4.640 0.004 0.000 0.274 294 D C 0.908 177.053 176.300 -0.259 0.000 1.234 294 D CA -0.456 53.397 54.000 -0.244 0.000 1.069 294 D CB 0.058 40.790 40.800 -0.114 0.000 1.113 294 D HN 0.311 nan 8.370 nan 0.000 0.571 295 F N -0.253 119.667 119.950 -0.050 0.000 2.171 295 F HA -0.144 4.385 4.527 0.003 0.000 0.300 295 F C 2.082 177.853 175.800 -0.048 0.000 1.090 295 F CA 1.199 59.152 58.000 -0.078 0.000 1.293 295 F CB -0.103 38.943 39.000 0.078 0.000 1.013 295 F HN 0.192 nan 8.300 nan 0.000 0.486 296 D N 0.003 120.541 120.400 0.229 0.000 2.123 296 D HA -0.164 4.478 4.640 0.004 0.000 0.196 296 D C 2.443 178.806 176.300 0.106 0.000 0.992 296 D CA 1.523 55.653 54.000 0.216 0.000 0.833 296 D CB -0.951 39.940 40.800 0.151 0.000 0.954 296 D HN 0.352 nan 8.370 nan 0.000 0.455 297 G N 0.558 109.368 108.800 0.017 0.000 2.422 297 G HA2 -0.161 3.801 3.960 0.004 0.000 0.218 297 G HA3 -0.161 3.801 3.960 0.004 0.000 0.218 297 G C 1.892 176.755 174.900 -0.061 0.000 1.140 297 G CA 0.527 45.619 45.100 -0.014 0.000 0.775 297 G HN 0.221 nan 8.290 nan 0.000 0.545 298 V N -0.076 119.719 119.914 -0.198 0.000 2.255 298 V HA -0.217 3.905 4.120 0.004 0.000 0.247 298 V C 2.455 178.340 176.094 -0.348 0.000 1.051 298 V CA 2.024 64.102 62.300 -0.371 0.000 1.018 298 V CB -0.654 30.765 31.823 -0.673 0.000 0.641 298 V HN 0.657 nan 8.190 nan 0.000 0.445 299 W N -0.303 121.054 121.300 0.094 0.000 2.436 299 W HA 0.077 4.739 4.660 0.003 0.000 0.284 299 W C 2.573 179.093 176.519 0.002 0.000 1.225 299 W CA 0.671 58.032 57.345 0.026 0.000 1.271 299 W CB -0.522 28.947 29.460 0.014 0.000 1.114 299 W HN 0.169 nan 8.180 nan 0.000 0.559 300 A N -0.143 122.771 122.820 0.157 0.000 1.902 300 A HA -0.233 4.089 4.320 0.004 0.000 0.217 300 A C 2.039 179.640 177.584 0.028 0.000 1.181 300 A CA 2.173 54.259 52.037 0.082 0.000 0.623 300 A CB -1.210 17.826 19.000 0.060 0.000 0.818 300 A HN 0.182 nan 8.150 nan 0.000 0.443 301 S N -0.761 114.963 115.700 0.041 0.000 2.368 301 S HA -0.020 4.452 4.470 0.004 0.000 0.225 301 S C 2.209 176.721 174.600 -0.146 0.000 1.030 301 S CA 1.443 59.662 58.200 0.032 0.000 0.999 301 S CB -0.429 62.926 63.200 0.257 0.000 0.844 301 S HN 0.783 nan 8.310 nan 0.000 0.459 302 A N 1.244 124.039 122.820 -0.041 0.000 1.898 302 A HA 0.173 4.495 4.320 0.004 0.000 0.216 302 A C 2.399 179.867 177.584 -0.194 0.000 1.181 302 A CA 1.802 53.726 52.037 -0.188 0.000 0.620 302 A CB -1.284 17.611 19.000 -0.175 0.000 0.819 302 A HN 0.651 nan 8.150 nan 0.000 0.442 303 A N -0.437 122.332 122.820 -0.085 0.000 1.940 303 A HA 0.084 4.406 4.320 0.004 0.000 0.219 303 A C 2.396 179.897 177.584 -0.139 0.000 1.176 303 A CA 1.994 53.991 52.037 -0.066 0.000 0.631 303 A CB -1.375 17.627 19.000 0.003 0.000 0.814 303 A HN 0.742 nan 8.150 nan 0.000 0.446 304 G N -0.951 107.752 108.800 -0.161 0.000 2.422 304 G HA2 -0.248 3.715 3.960 0.004 0.000 0.218 304 G HA3 -0.248 3.715 3.960 0.004 0.000 0.218 304 G C 1.579 176.309 174.900 -0.284 0.000 1.146 304 G CA 1.233 46.225 45.100 -0.179 0.000 0.769 304 G HN 0.517 nan 8.290 nan 0.000 0.547 305 C N 0.536 119.536 119.300 -0.500 0.000 2.393 305 C HA -0.117 4.345 4.460 0.004 0.000 0.276 305 C C 3.027 177.616 174.990 -0.668 0.000 1.215 305 C CA 1.390 59.930 59.018 -0.797 0.000 1.743 305 C CB -0.881 25.808 27.740 -1.752 0.000 2.044 305 C HN 0.474 nan 8.230 nan 0.000 0.464 306 M N -0.473 118.699 119.600 -0.713 0.000 2.099 306 M HA -0.131 4.351 4.480 0.004 0.000 0.262 306 M C 2.492 178.647 176.300 -0.241 0.000 1.067 306 M CA 1.458 56.299 55.300 -0.764 0.000 1.124 306 M CB -0.669 31.545 32.600 -0.643 0.000 1.353 306 M HN 0.370 nan 8.290 nan 0.000 0.410 307 R N 0.964 121.391 120.500 -0.122 0.000 2.096 307 R HA -0.177 4.165 4.340 0.004 0.000 0.240 307 R C 1.654 177.943 176.300 -0.018 0.000 1.139 307 R CA 2.289 58.386 56.100 -0.006 0.000 0.952 307 R CB -0.332 29.951 30.300 -0.027 0.000 0.854 307 R HN 0.493 nan 8.270 nan 0.000 0.436 308 N N -1.054 117.623 118.700 -0.038 0.000 2.120 308 N HA -0.226 4.516 4.740 0.004 0.000 0.188 308 N C 1.647 177.235 175.510 0.129 0.000 1.024 308 N CA 1.269 54.295 53.050 -0.040 0.000 0.852 308 N CB -0.241 38.176 38.487 -0.118 0.000 1.003 308 N HN 0.224 nan 8.380 nan 0.000 0.424 309 Y N 1.855 122.317 120.300 0.269 0.000 2.128 309 Y HA -0.167 4.385 4.550 0.003 0.000 0.284 309 Y C 1.976 178.059 175.900 0.306 0.000 1.154 309 Y CA 1.428 59.793 58.100 0.442 0.000 1.149 309 Y CB -0.301 38.462 38.460 0.506 0.000 0.976 309 Y HN 0.023 nan 8.280 nan 0.000 0.505 310 L N -0.718 120.807 121.223 0.504 0.000 2.056 310 L HA -0.228 4.114 4.340 0.004 0.000 0.207 310 L C 2.375 179.376 176.870 0.218 0.000 1.078 310 L CA 1.336 56.440 54.840 0.440 0.000 0.749 310 L CB -0.565 41.782 42.059 0.481 0.000 0.901 310 L HN 0.273 nan 8.230 nan 0.000 0.433 311 I N -0.177 120.344 120.570 -0.082 0.000 2.127 311 I HA -0.338 3.834 4.170 0.004 0.000 0.241 311 I C 2.429 178.501 176.117 -0.074 0.000 1.075 311 I CA 1.495 62.576 61.300 -0.366 0.000 1.334 311 I CB -0.279 37.382 38.000 -0.565 0.000 1.040 311 I HN 0.204 nan 8.210 nan 0.000 0.405 312 L N 0.467 121.659 121.223 -0.052 0.000 2.083 312 L HA -0.221 4.122 4.340 0.004 0.000 0.209 312 L C 2.624 179.463 176.870 -0.052 0.000 1.083 312 L CA 1.307 56.133 54.840 -0.024 0.000 0.752 312 L CB -0.608 41.405 42.059 -0.076 0.000 0.899 312 L HN 0.251 nan 8.230 nan 0.000 0.433 313 K N 0.602 120.969 120.400 -0.056 0.000 2.032 313 K HA -0.270 4.052 4.320 0.004 0.000 0.209 313 K C 2.089 178.731 176.600 0.070 0.000 1.048 313 K CA 1.833 58.114 56.287 -0.010 0.000 0.927 313 K CB -0.063 32.510 32.500 0.121 0.000 0.712 313 K HN 0.277 nan 8.250 nan 0.000 0.441 314 E N 0.023 120.308 120.200 0.143 0.000 2.058 314 E HA -0.228 4.124 4.350 0.004 0.000 0.194 314 E C 2.015 178.715 176.600 0.167 0.000 0.997 314 E CA 1.038 57.548 56.400 0.183 0.000 0.801 314 E CB 0.123 30.004 29.700 0.302 0.000 0.746 314 E HN 0.189 nan 8.360 nan 0.000 0.450 315 R N 0.178 120.784 120.500 0.175 0.000 2.075 315 R HA -0.038 4.304 4.340 0.004 0.000 0.232 315 R C 2.231 178.716 176.300 0.307 0.000 1.126 315 R CA 1.181 57.431 56.100 0.250 0.000 0.963 315 R CB -1.158 29.287 30.300 0.241 0.000 0.858 315 R HN 0.282 nan 8.270 nan 0.000 0.435 316 A N 1.244 124.157 122.820 0.154 0.000 1.902 316 A HA -0.051 4.272 4.320 0.004 0.000 0.217 316 A C 2.395 180.020 177.584 0.068 0.000 1.181 316 A CA 1.878 53.865 52.037 -0.084 0.000 0.623 316 A CB -0.658 18.074 19.000 -0.448 0.000 0.818 316 A HN 0.327 nan 8.150 nan 0.000 0.443 317 A N -0.093 122.759 122.820 0.053 0.000 1.877 317 A HA 0.137 4.460 4.320 0.004 0.000 0.216 317 A C 2.524 180.136 177.584 0.046 0.000 1.186 317 A CA 2.214 54.283 52.037 0.053 0.000 0.620 317 A CB -1.079 17.958 19.000 0.061 0.000 0.822 317 A HN 1.083 nan 8.150 nan 0.000 0.443 318 A N -1.130 121.737 122.820 0.078 0.000 1.902 318 A HA -0.065 4.257 4.320 0.004 0.000 0.217 318 A C 2.073 179.529 177.584 -0.214 0.000 1.181 318 A CA 1.556 53.627 52.037 0.057 0.000 0.623 318 A CB -0.777 18.355 19.000 0.221 0.000 0.818 318 A HN 0.713 nan 8.150 nan 0.000 0.443 319 F N 0.626 120.285 119.950 -0.484 0.000 2.043 319 F HA -0.265 4.263 4.527 0.002 0.000 0.297 319 F C 2.504 178.154 175.800 -0.250 0.000 1.121 319 F CA 2.149 59.766 58.000 -0.638 0.000 1.199 319 F CB -0.049 38.858 39.000 -0.154 0.000 0.968 319 F HN 0.064 nan 8.300 nan 0.000 0.478 320 R N 0.576 120.960 120.500 -0.193 0.000 2.120 320 R HA -0.040 4.302 4.340 0.004 0.000 0.234 320 R C 2.127 178.319 176.300 -0.181 0.000 1.123 320 R CA 1.123 57.090 56.100 -0.221 0.000 0.975 320 R CB -1.422 28.866 30.300 -0.020 0.000 0.866 320 R HN 0.450 nan 8.270 nan 0.000 0.446 321 A N 1.052 123.799 122.820 -0.120 0.000 2.169 321 A HA -0.052 4.270 4.320 0.004 0.000 0.212 321 A C 0.471 178.018 177.584 -0.061 0.000 1.153 321 A CA -0.045 51.953 52.037 -0.064 0.000 0.756 321 A CB -0.109 18.882 19.000 -0.015 0.000 0.813 321 A HN 0.085 nan 8.150 nan 0.000 0.471 322 D N 0.009 120.346 120.400 -0.105 0.000 2.343 322 D HA 0.224 4.866 4.640 0.004 0.000 0.255 322 D C -1.762 174.518 176.300 -0.034 0.000 1.187 322 D CA -2.164 51.824 54.000 -0.019 0.000 0.875 322 D CB 1.248 42.080 40.800 0.054 0.000 1.136 322 D HN -0.017 nan 8.370 nan 0.000 0.469 323 P HA -0.148 nan 4.420 nan 0.000 0.217 323 P C 1.034 178.334 177.300 -0.000 0.000 1.148 323 P CA 0.981 64.078 63.100 -0.005 0.000 0.828 323 P CB 0.272 31.978 31.700 0.009 0.000 0.783 324 E N -0.474 119.740 120.200 0.023 0.000 2.150 324 E HA -0.123 4.229 4.350 0.004 0.000 0.193 324 E C 1.720 178.334 176.600 0.023 0.000 0.985 324 E CA 0.826 57.247 56.400 0.035 0.000 0.814 324 E CB -0.282 29.456 29.700 0.063 0.000 0.752 324 E HN -0.037 nan 8.360 nan 0.000 0.466 325 V N 0.896 120.798 119.914 -0.020 0.000 2.379 325 V HA -0.239 3.883 4.120 0.004 0.000 0.245 325 V C 2.252 178.274 176.094 -0.119 0.000 1.044 325 V CA 1.849 64.077 62.300 -0.121 0.000 1.036 325 V CB -0.445 31.122 31.823 -0.427 0.000 0.664 325 V HN 0.307 nan 8.190 nan 0.000 0.453 326 Q N -0.381 119.358 119.800 -0.103 0.000 2.124 326 Q HA -0.267 4.075 4.340 0.004 0.000 0.202 326 Q C 2.286 178.273 176.000 -0.021 0.000 0.977 326 Q CA 1.851 57.614 55.803 -0.067 0.000 0.850 326 Q CB -0.131 28.575 28.738 -0.054 0.000 0.901 326 Q HN 0.628 nan 8.270 nan 0.000 0.429 327 E N 0.733 120.928 120.200 -0.007 0.000 2.047 327 E HA -0.151 4.201 4.350 0.004 0.000 0.191 327 E C 1.792 178.407 176.600 0.025 0.000 0.987 327 E CA 1.363 57.769 56.400 0.011 0.000 0.799 327 E CB -0.229 29.481 29.700 0.016 0.000 0.752 327 E HN 0.329 nan 8.360 nan 0.000 0.449 328 A N 0.512 123.354 122.820 0.036 0.000 1.908 328 A HA -0.156 4.166 4.320 0.004 0.000 0.218 328 A C 2.312 179.947 177.584 0.084 0.000 1.181 328 A CA 1.503 53.582 52.037 0.069 0.000 0.627 328 A CB -0.804 18.259 19.000 0.104 0.000 0.818 328 A HN 0.349 nan 8.150 nan 0.000 0.445 329 L N -1.136 120.125 121.223 0.064 0.000 2.046 329 L HA -0.206 4.136 4.340 0.004 0.000 0.208 329 L C 2.908 179.820 176.870 0.070 0.000 1.077 329 L CA 1.512 56.401 54.840 0.080 0.000 0.747 329 L CB -0.451 41.632 42.059 0.039 0.000 0.896 329 L HN 0.368 nan 8.230 nan 0.000 0.432 330 R N -0.216 120.310 120.500 0.043 0.000 2.075 330 R HA -0.116 4.226 4.340 0.004 0.000 0.232 330 R C 2.430 178.750 176.300 0.035 0.000 1.126 330 R CA 1.252 57.373 56.100 0.035 0.000 0.963 330 R CB -0.524 29.790 30.300 0.022 0.000 0.858 330 R HN 0.341 nan 8.270 nan 0.000 0.435 331 A N 0.651 123.492 122.820 0.034 0.000 1.978 331 A HA -0.138 4.184 4.320 0.004 0.000 0.220 331 A C 1.975 179.564 177.584 0.009 0.000 1.170 331 A CA 1.721 53.769 52.037 0.019 0.000 0.636 331 A CB -0.242 18.770 19.000 0.021 0.000 0.810 331 A HN 0.214 nan 8.150 nan 0.000 0.448 332 S N -1.670 114.060 115.700 0.050 0.000 2.631 332 S HA 0.226 4.699 4.470 0.004 0.000 0.217 332 S C 0.502 175.168 174.600 0.110 0.000 0.958 332 S CA 0.216 58.458 58.200 0.069 0.000 0.920 332 S CB -0.004 63.356 63.200 0.267 0.000 0.776 332 S HN 0.538 nan 8.310 nan 0.000 0.517 333 R N 0.210 120.752 120.500 0.071 0.000 3.770 333 R HA -0.119 4.223 4.340 0.004 0.000 0.305 333 R C 0.609 176.960 176.300 0.086 0.000 1.184 333 R CA 0.220 56.359 56.100 0.065 0.000 0.823 333 R CB -2.401 27.926 30.300 0.046 0.000 1.285 333 R HN 0.265 nan 8.270 nan 0.000 0.499 334 L N 0.718 122.001 121.223 0.100 0.000 2.131 334 L HA -0.172 4.170 4.340 0.004 0.000 0.210 334 L C 2.247 179.146 176.870 0.049 0.000 1.092 334 L CA 2.469 57.356 54.840 0.079 0.000 0.759 334 L CB -1.015 41.092 42.059 0.080 0.000 0.903 334 L HN 0.473 nan 8.230 nan 0.000 0.435 335 D N -0.296 120.130 120.400 0.044 0.000 2.117 335 D HA -0.242 4.400 4.640 0.004 0.000 0.197 335 D C 1.603 177.920 176.300 0.029 0.000 0.987 335 D CA 1.107 55.127 54.000 0.032 0.000 0.829 335 D CB -0.301 40.515 40.800 0.027 0.000 0.961 335 D HN 0.403 nan 8.370 nan 0.000 0.460 336 E N -0.080 120.139 120.200 0.033 0.000 2.106 336 E HA -0.109 4.243 4.350 0.004 0.000 0.192 336 E C 2.244 178.859 176.600 0.025 0.000 0.984 336 E CA 0.269 56.686 56.400 0.028 0.000 0.806 336 E CB -0.151 29.567 29.700 0.031 0.000 0.750 336 E HN 0.189 nan 8.360 nan 0.000 0.458 337 L N 0.944 122.185 121.223 0.030 0.000 2.079 337 L HA -0.120 4.222 4.340 0.004 0.000 0.210 337 L C 2.073 178.949 176.870 0.010 0.000 1.081 337 L CA 1.861 56.711 54.840 0.017 0.000 0.752 337 L CB -0.354 41.714 42.059 0.015 0.000 0.896 337 L HN -0.011 nan 8.230 nan 0.000 0.433 338 A N -0.904 121.926 122.820 0.017 0.000 2.235 338 A HA 0.066 4.388 4.320 0.004 0.000 0.208 338 A C 1.188 178.784 177.584 0.021 0.000 1.172 338 A CA 0.069 52.117 52.037 0.019 0.000 0.786 338 A CB -0.457 18.556 19.000 0.023 0.000 0.804 338 A HN 0.407 nan 8.150 nan 0.000 0.479 339 R N 0.387 120.898 120.500 0.018 0.000 2.486 339 R HA 0.420 4.762 4.340 0.004 0.000 0.286 339 R C -2.656 173.652 176.300 0.014 0.000 0.999 339 R CA -1.919 54.191 56.100 0.017 0.000 0.993 339 R CB 0.192 30.501 30.300 0.015 0.000 1.084 339 R HN 0.052 nan 8.270 nan 0.000 0.487 340 P HA 0.007 nan 4.420 nan 0.000 0.265 340 P C 0.222 177.524 177.300 0.004 0.000 1.193 340 P CA 0.171 63.278 63.100 0.012 0.000 0.765 340 P CB 0.664 32.371 31.700 0.012 0.000 0.823 341 T N 1.041 115.595 114.554 -0.001 0.000 2.821 341 T HA 0.010 4.362 4.350 0.004 0.000 0.267 341 T C 0.924 175.616 174.700 -0.014 0.000 1.046 341 T CA 1.623 63.717 62.100 -0.011 0.000 1.139 341 T CB -0.083 68.775 68.868 -0.017 0.000 0.871 341 T HN 0.573 nan 8.240 nan 0.000 0.454 342 A N -0.216 122.599 122.820 -0.008 0.000 3.474 342 A HA 0.766 5.088 4.320 0.004 0.000 0.251 342 A C 1.128 178.710 177.584 -0.004 0.000 1.062 342 A CA 0.122 52.153 52.037 -0.009 0.000 0.945 342 A CB -0.056 18.935 19.000 -0.015 0.000 1.296 342 A HN 0.246 nan 8.150 nan 0.000 0.592 343 A N 0.698 123.517 122.820 -0.000 0.000 2.067 343 A HA -0.043 4.279 4.320 0.004 0.000 0.219 343 A C 1.608 179.193 177.584 0.000 0.000 1.158 343 A CA 1.788 53.827 52.037 0.002 0.000 0.661 343 A CB -0.369 18.633 19.000 0.005 0.000 0.801 343 A HN 0.713 nan 8.150 nan 0.000 0.452 344 D N -0.887 119.512 120.400 -0.001 0.000 2.309 344 D HA 0.257 4.899 4.640 0.004 0.000 0.212 344 D C 1.086 177.384 176.300 -0.003 0.000 0.968 344 D CA 1.011 55.010 54.000 -0.002 0.000 0.882 344 D CB -0.814 39.986 40.800 -0.001 0.000 0.918 344 D HN 1.064 nan 8.370 nan 0.000 0.503 345 G N -0.272 108.525 108.800 -0.005 0.000 2.707 345 G HA2 -0.176 3.787 3.960 0.004 0.000 0.686 345 G HA3 -0.176 3.787 3.960 0.004 0.000 0.686 345 G C 0.057 174.951 174.900 -0.011 0.000 1.315 345 G CA -0.218 44.878 45.100 -0.007 0.000 0.832 345 G HN 0.339 nan 8.290 nan 0.000 0.573 346 L N 0.099 121.314 121.223 -0.013 0.000 2.017 346 L HA 0.025 4.367 4.340 0.004 0.000 0.208 346 L C 2.775 179.633 176.870 -0.019 0.000 1.073 346 L CA 3.294 58.123 54.840 -0.018 0.000 0.745 346 L CB -0.734 41.314 42.059 -0.018 0.000 0.894 346 L HN 0.840 nan 8.230 nan 0.000 0.432 347 Q N -0.138 119.653 119.800 -0.015 0.000 2.084 347 Q HA -0.126 4.216 4.340 0.004 0.000 0.202 347 Q C 2.162 178.155 176.000 -0.011 0.000 0.978 347 Q CA 2.182 57.977 55.803 -0.014 0.000 0.844 347 Q CB -0.536 28.196 28.738 -0.010 0.000 0.898 347 Q HN 0.623 nan 8.270 nan 0.000 0.426 348 A N 0.013 122.828 122.820 -0.009 0.000 1.933 348 A HA -0.138 4.184 4.320 0.004 0.000 0.218 348 A C 2.007 179.587 177.584 -0.007 0.000 1.175 348 A CA 1.449 53.483 52.037 -0.005 0.000 0.628 348 A CB -0.852 18.146 19.000 -0.003 0.000 0.814 348 A HN 0.473 nan 8.150 nan 0.000 0.444 349 L N -0.093 121.122 121.223 -0.014 0.000 2.017 349 L HA -0.129 4.213 4.340 0.004 0.000 0.208 349 L C 2.281 179.138 176.870 -0.023 0.000 1.073 349 L CA 1.782 56.610 54.840 -0.020 0.000 0.745 349 L CB -0.537 41.505 42.059 -0.028 0.000 0.894 349 L HN 0.404 nan 8.230 nan 0.000 0.432 350 L N -0.547 120.659 121.223 -0.029 0.000 2.079 350 L HA -0.220 4.122 4.340 0.004 0.000 0.210 350 L C 1.703 178.563 176.870 -0.016 0.000 1.081 350 L CA 1.347 56.165 54.840 -0.036 0.000 0.752 350 L CB -0.723 41.313 42.059 -0.038 0.000 0.896 350 L HN 0.321 nan 8.230 nan 0.000 0.433 351 D N -1.043 119.355 120.400 -0.005 0.000 2.340 351 D HA -0.037 4.605 4.640 0.004 0.000 0.220 351 D C 0.319 176.631 176.300 0.020 0.000 1.039 351 D CA 0.447 54.452 54.000 0.008 0.000 0.866 351 D CB -0.115 40.688 40.800 0.005 0.000 0.913 351 D HN 0.155 nan 8.370 nan 0.000 0.523 352 D N 0.577 120.989 120.400 0.021 0.000 2.393 352 D HA 0.095 4.737 4.640 0.004 0.000 0.232 352 D C 1.126 177.461 176.300 0.059 0.000 1.192 352 D CA -0.216 53.803 54.000 0.031 0.000 0.882 352 D CB 0.474 41.284 40.800 0.018 0.000 1.038 352 D HN -0.128 nan 8.370 nan 0.000 0.499 353 R N 1.390 121.929 120.500 0.065 0.000 2.189 353 R HA -0.097 4.246 4.340 0.004 0.000 0.223 353 R C 1.995 178.360 176.300 0.108 0.000 1.092 353 R CA 1.153 57.309 56.100 0.092 0.000 0.989 353 R CB 0.001 30.345 30.300 0.072 0.000 0.876 353 R HN 0.451 nan 8.270 nan 0.000 0.457 354 S N 0.007 115.761 115.700 0.091 0.000 2.507 354 S HA -0.009 4.463 4.470 0.004 0.000 0.235 354 S C 1.851 176.525 174.600 0.123 0.000 0.988 354 S CA 0.808 59.079 58.200 0.118 0.000 0.944 354 S CB 0.253 63.508 63.200 0.092 0.000 0.762 354 S HN 0.319 nan 8.310 nan 0.000 0.526 355 A N -0.871 121.990 122.820 0.069 0.000 2.238 355 A HA 0.565 4.887 4.320 0.004 0.000 0.210 355 A C 1.270 178.922 177.584 0.113 0.000 1.179 355 A CA 0.197 52.221 52.037 -0.023 0.000 0.827 355 A CB -0.298 18.690 19.000 -0.020 0.000 0.856 355 A HN 0.646 nan 8.150 nan 0.000 0.488 356 F N -1.752 118.217 119.950 0.031 0.000 1.796 356 F HA 0.157 4.686 4.527 0.004 0.000 0.233 356 F C 1.446 177.312 175.800 0.109 0.000 1.242 356 F CA 0.414 58.455 58.000 0.069 0.000 1.308 356 F CB -0.189 38.824 39.000 0.020 0.000 1.920 356 F HN 0.058 nan 8.300 nan 0.000 0.237 357 E N 0.933 121.243 120.200 0.183 0.000 2.118 357 E HA -0.160 4.192 4.350 0.004 0.000 0.195 357 E C 0.656 177.263 176.600 0.012 0.000 0.992 357 E CA 1.852 58.290 56.400 0.064 0.000 0.804 357 E CB -0.102 29.678 29.700 0.133 0.000 0.741 357 E HN 0.516 nan 8.360 nan 0.000 0.458 358 E N -0.640 119.598 120.200 0.063 0.000 2.651 358 E HA 0.135 4.487 4.350 0.004 0.000 0.208 358 E C -0.719 175.939 176.600 0.096 0.000 0.997 358 E CA -0.415 56.016 56.400 0.051 0.000 1.020 358 E CB 0.227 29.959 29.700 0.054 0.000 1.052 358 E HN 0.150 nan 8.360 nan 0.000 0.465 359 F N 2.251 122.165 119.950 -0.060 0.000 2.467 359 F HA 0.083 4.612 4.527 0.003 0.000 0.362 359 F C 0.441 176.201 175.800 -0.068 0.000 1.090 359 F CA -0.678 57.292 58.000 -0.050 0.000 1.202 359 F CB 0.662 39.636 39.000 -0.045 0.000 1.113 359 F HN -0.148 nan 8.300 nan 0.000 0.541 360 D N 6.535 126.577 120.400 -0.597 0.000 2.453 360 D HA 0.049 4.691 4.640 0.004 0.000 0.223 360 D C 1.199 176.991 176.300 -0.846 0.000 1.183 360 D CA -0.127 53.551 54.000 -0.536 0.000 0.933 360 D CB 0.859 41.469 40.800 -0.317 0.000 1.038 360 D HN 0.475 nan 8.370 nan 0.000 0.513 361 V N 1.181 120.680 119.914 -0.692 0.000 2.626 361 V HA -0.118 4.004 4.120 0.004 0.000 0.252 361 V C 1.401 177.318 176.094 -0.294 0.000 1.067 361 V CA 1.163 63.142 62.300 -0.536 0.000 1.081 361 V CB -0.174 31.548 31.823 -0.169 0.000 0.686 361 V HN 0.219 nan 8.190 nan 0.000 0.468 362 D N 1.422 121.683 120.400 -0.232 0.000 2.149 362 D HA 0.012 4.654 4.640 0.004 0.000 0.201 362 D C 2.327 178.543 176.300 -0.140 0.000 0.972 362 D CA 1.765 55.678 54.000 -0.145 0.000 0.835 362 D CB -0.185 40.548 40.800 -0.112 0.000 0.966 362 D HN 0.577 nan 8.370 nan 0.000 0.476 363 A N 1.223 123.935 122.820 -0.179 0.000 1.902 363 A HA -0.032 4.290 4.320 0.004 0.000 0.217 363 A C 2.321 179.832 177.584 -0.122 0.000 1.181 363 A CA 2.076 54.029 52.037 -0.140 0.000 0.623 363 A CB -0.638 18.275 19.000 -0.145 0.000 0.818 363 A HN 0.227 nan 8.150 nan 0.000 0.443 364 A N -0.021 122.694 122.820 -0.174 0.000 1.877 364 A HA 0.147 4.469 4.320 0.004 0.000 0.216 364 A C 2.522 180.086 177.584 -0.034 0.000 1.186 364 A CA 2.170 54.163 52.037 -0.074 0.000 0.620 364 A CB -1.126 17.848 19.000 -0.043 0.000 0.822 364 A HN 1.117 nan 8.150 nan 0.000 0.443 365 A N -0.355 122.433 122.820 -0.053 0.000 1.978 365 A HA 0.158 4.480 4.320 0.004 0.000 0.220 365 A C 2.362 179.924 177.584 -0.036 0.000 1.170 365 A CA 2.009 54.029 52.037 -0.029 0.000 0.636 365 A CB -0.796 18.185 19.000 -0.032 0.000 0.810 365 A HN 1.098 nan 8.150 nan 0.000 0.448 366 A N -0.666 122.124 122.820 -0.049 0.000 2.119 366 A HA 0.089 4.411 4.320 0.004 0.000 0.216 366 A C 1.342 178.899 177.584 -0.045 0.000 1.152 366 A CA -0.050 51.959 52.037 -0.045 0.000 0.708 366 A CB -0.157 18.813 19.000 -0.049 0.000 0.805 366 A HN 0.475 nan 8.150 nan 0.000 0.460 367 R N 0.840 121.312 120.500 -0.046 0.000 2.343 367 R HA 0.295 4.637 4.340 0.004 0.000 0.326 367 R C 0.678 176.934 176.300 -0.074 0.000 1.055 367 R CA 0.183 56.252 56.100 -0.051 0.000 0.961 367 R CB 0.421 30.696 30.300 -0.042 0.000 0.978 367 R HN 0.364 nan 8.270 nan 0.000 0.443 368 G N 2.462 111.212 108.800 -0.083 0.000 2.544 368 G HA2 0.008 3.970 3.960 0.004 0.000 0.242 368 G HA3 0.008 3.970 3.960 0.004 0.000 0.242 368 G C 0.934 175.711 174.900 -0.204 0.000 1.247 368 G CA -0.603 44.425 45.100 -0.120 0.000 0.840 368 G HN 0.491 nan 8.290 nan 0.000 0.578 369 M N 1.694 121.080 119.600 -0.357 0.000 2.506 369 M HA 0.145 4.627 4.480 0.004 0.000 0.260 369 M C 2.147 178.071 176.300 -0.625 0.000 1.104 369 M CA 0.616 55.493 55.300 -0.705 0.000 1.112 369 M CB -1.044 30.665 32.600 -1.484 0.000 1.401 369 M HN 1.242 nan 8.290 nan 0.000 0.473 370 A N 0.019 122.642 122.820 -0.328 0.000 2.826 370 A HA -0.238 4.084 4.320 0.004 0.000 0.274 370 A C 1.097 178.698 177.584 0.027 0.000 1.443 370 A CA 0.930 52.900 52.037 -0.112 0.000 0.833 370 A CB -2.765 16.204 19.000 -0.052 0.000 1.023 370 A HN 0.546 nan 8.150 nan 0.000 0.600 371 F N -0.297 119.678 119.950 0.043 0.000 2.234 371 F HA -0.122 4.407 4.527 0.003 0.000 0.299 371 F C 2.353 178.192 175.800 0.064 0.000 1.087 371 F CA 0.962 58.992 58.000 0.051 0.000 1.340 371 F CB -0.050 38.969 39.000 0.030 0.000 1.031 371 F HN 0.342 nan 8.300 nan 0.000 0.500 372 E N 0.580 120.913 120.200 0.222 0.000 2.072 372 E HA -0.205 4.147 4.350 0.004 0.000 0.191 372 E C 2.121 178.806 176.600 0.141 0.000 0.985 372 E CA 0.778 57.270 56.400 0.153 0.000 0.801 372 E CB -0.439 29.322 29.700 0.102 0.000 0.750 372 E HN 0.421 nan 8.360 nan 0.000 0.452 373 R N 0.726 121.304 120.500 0.130 0.000 2.066 373 R HA -0.135 4.207 4.340 0.004 0.000 0.232 373 R C 2.483 178.889 176.300 0.176 0.000 1.131 373 R CA 0.984 57.158 56.100 0.124 0.000 0.955 373 R CB -0.351 30.007 30.300 0.095 0.000 0.851 373 R HN 0.104 nan 8.270 nan 0.000 0.432 374 L N 1.512 122.867 121.223 0.220 0.000 2.012 374 L HA -0.197 4.146 4.340 0.004 0.000 0.210 374 L C 1.678 178.755 176.870 0.345 0.000 1.073 374 L CA 2.365 57.387 54.840 0.303 0.000 0.748 374 L CB -0.754 41.505 42.059 0.332 0.000 0.891 374 L HN 0.247 nan 8.230 nan 0.000 0.431 375 D N -1.782 118.779 120.400 0.269 0.000 2.178 375 D HA -0.226 4.416 4.640 0.004 0.000 0.202 375 D C 2.138 178.542 176.300 0.173 0.000 0.974 375 D CA 0.805 54.949 54.000 0.240 0.000 0.841 375 D CB 0.066 40.973 40.800 0.179 0.000 0.953 375 D HN 0.400 nan 8.370 nan 0.000 0.478 376 Q N -0.144 119.744 119.800 0.147 0.000 2.172 376 Q HA 0.025 4.368 4.340 0.004 0.000 0.200 376 Q C 2.047 178.113 176.000 0.111 0.000 0.964 376 Q CA 0.952 56.811 55.803 0.094 0.000 0.855 376 Q CB -0.275 28.508 28.738 0.075 0.000 0.918 376 Q HN 0.383 nan 8.270 nan 0.000 0.444 377 L N -0.357 120.988 121.223 0.203 0.000 2.042 377 L HA -0.197 4.145 4.340 0.004 0.000 0.210 377 L C 2.320 179.424 176.870 0.390 0.000 1.076 377 L CA 1.187 56.212 54.840 0.308 0.000 0.749 377 L CB -0.737 41.557 42.059 0.392 0.000 0.893 377 L HN 0.298 nan 8.230 nan 0.000 0.432 378 A N -0.438 122.547 122.820 0.274 0.000 1.877 378 A HA -0.289 4.033 4.320 0.004 0.000 0.216 378 A C 2.238 179.599 177.584 -0.372 0.000 1.186 378 A CA 2.143 54.031 52.037 -0.249 0.000 0.620 378 A CB -0.500 18.330 19.000 -0.282 0.000 0.822 378 A HN 0.381 nan 8.150 nan 0.000 0.443 379 M N 0.068 119.548 119.600 -0.199 0.000 2.086 379 M HA -0.128 4.354 4.480 0.004 0.000 0.261 379 M C 1.246 177.430 176.300 -0.193 0.000 1.067 379 M CA 2.231 57.388 55.300 -0.239 0.000 1.116 379 M CB -0.514 32.016 32.600 -0.116 0.000 1.348 379 M HN 0.346 nan 8.290 nan 0.000 0.407 380 D N -0.784 119.557 120.400 -0.097 0.000 2.104 380 D HA -0.182 4.460 4.640 0.004 0.000 0.194 380 D C 1.932 178.140 176.300 -0.153 0.000 0.994 380 D CA 1.720 55.655 54.000 -0.108 0.000 0.830 380 D CB -0.546 40.201 40.800 -0.089 0.000 0.959 380 D HN 0.563 nan 8.370 nan 0.000 0.452 381 H N -0.373 118.662 119.070 -0.058 0.000 2.321 381 H HA -0.075 4.483 4.556 0.004 0.000 0.300 381 H C 1.943 177.181 175.328 -0.151 0.000 1.087 381 H CA 1.028 57.058 56.048 -0.029 0.000 1.319 381 H CB -0.202 29.636 29.762 0.127 0.000 1.379 381 H HN 0.014 nan 8.280 nan 0.000 0.501 382 L N 0.455 121.497 121.223 -0.302 0.000 2.043 382 L HA -0.160 4.182 4.340 0.004 0.000 0.212 382 L C 1.539 178.275 176.870 -0.224 0.000 1.075 382 L CA 1.721 56.295 54.840 -0.442 0.000 0.752 382 L CB -0.445 41.111 42.059 -0.838 0.000 0.891 382 L HN 0.293 nan 8.230 nan 0.000 0.432 383 L N -0.491 120.617 121.223 -0.191 0.000 2.591 383 L HA 0.274 4.616 4.340 0.004 0.000 0.228 383 L C 1.277 178.098 176.870 -0.082 0.000 1.133 383 L CA 0.380 55.142 54.840 -0.130 0.000 0.880 383 L CB -0.738 41.246 42.059 -0.124 0.000 1.033 383 L HN 0.524 nan 8.230 nan 0.000 0.450 384 G N 1.105 109.864 108.800 -0.069 0.000 2.272 384 G HA2 -0.246 3.716 3.960 0.004 0.000 0.280 384 G HA3 -0.246 3.716 3.960 0.004 0.000 0.280 384 G C 0.366 175.230 174.900 -0.059 0.000 1.067 384 G CA 0.271 45.347 45.100 -0.040 0.000 0.902 384 G HN 0.481 nan 8.290 nan 0.000 0.500 385 A N -0.132 122.633 122.820 -0.091 0.000 2.911 385 A HA 0.655 4.977 4.320 0.004 0.000 0.304 385 A C 1.143 178.666 177.584 -0.101 0.000 1.144 385 A CA -0.192 51.797 52.037 -0.080 0.000 0.988 385 A CB 0.298 19.255 19.000 -0.072 0.000 1.141 385 A HN 0.309 nan 8.150 nan 0.000 0.552 386 R N 0.000 120.420 120.500 -0.134 0.000 2.786 386 R HA 0.000 4.342 4.340 0.004 0.000 0.208 386 R CA 0.000 56.007 56.100 -0.155 0.000 0.921 386 R CB 0.000 30.125 30.300 -0.292 0.000 0.687 386 R HN 0.000 nan 8.270 nan 0.000 0.535