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 1h4t_1_D DATA FIRST_RESID 5 DATA SEQUENCE KGLTPQSQDF SEWYLEVIQK AELADYGPVR GTIVVRPYGY AIWENIQQVL DATA SEQUENCE DRMFKETGHQ NAYFPLFIPM SFLXXXXXXX XXFSPELAVV THAGGEELEE DATA SEQUENCE PLAVRPTSET VIGYMWSKWI RSWRDLPQLL NQWGNVVRWE MRTRPFLRTS DATA SEQUENCE EFLWQEGHTA HATREEAEEE VRRMLSIYAR LAREYAAIPV IEGLKTEKEK DATA SEQUENCE FAGAVYTTTI EALMKDGKAL QAGTSHYLGE NFARAFDIKF QDRDLQVKYV DATA SEQUENCE HTTSWGLSWR FIGAIIMTHG DDRGLVLPPR LAPIQVVIVP IYKDESRERV DATA SEQUENCE LEAAQGLRQA LLAQGLRVHL DDRDQHTPGY KFHEWELKGV PFRVELGPKD DATA SEQUENCE LEGGQAVLAS RLGGKETLPL AALPEALPGK LDAFHEELYR RALAFREDHT DATA SEQUENCE RKVDTYEAFK EAVQEGFALA FHCGDKACER LIQEETTATT RCVPFEAEPE DATA SEQUENCE EGFCVRCGRP SAYGKRVVFA KAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.610 176.600 0.017 0.000 0.988 5 K CA 0.000 56.289 56.287 0.004 0.000 0.838 5 K CB 0.000 32.504 32.500 0.006 0.000 1.064 6 G N 2.225 111.048 108.800 0.037 0.000 2.535 6 G HA2 0.424 4.383 3.960 -0.000 0.000 0.282 6 G HA3 0.424 4.383 3.960 -0.000 0.000 0.282 6 G C -0.253 174.683 174.900 0.060 0.000 1.350 6 G CA -0.933 44.204 45.100 0.063 0.000 1.039 6 G HN 0.462 nan 8.290 nan 0.000 0.509 7 L N -0.334 120.937 121.223 0.081 0.000 2.467 7 L HA 0.156 4.496 4.340 -0.000 0.000 0.270 7 L C 0.918 177.870 176.870 0.138 0.000 1.205 7 L CA -0.200 54.696 54.840 0.092 0.000 0.828 7 L CB 0.391 42.530 42.059 0.134 0.000 1.101 7 L HN 0.305 nan 8.230 nan 0.000 0.479 8 T N 4.035 118.674 114.554 0.141 0.000 2.784 8 T HA 0.102 4.452 4.350 -0.000 0.000 0.291 8 T C -2.149 172.688 174.700 0.228 0.000 0.942 8 T CA -0.758 61.433 62.100 0.151 0.000 1.161 8 T CB 0.023 68.971 68.868 0.133 0.000 0.885 8 T HN 0.390 nan 8.240 nan 0.000 0.534 9 P HA -0.032 nan 4.420 nan 0.000 0.263 9 P C 0.719 178.055 177.300 0.061 0.000 1.175 9 P CA 0.188 63.346 63.100 0.097 0.000 0.761 9 P CB 0.803 32.536 31.700 0.056 0.000 0.794 10 Q N 1.888 121.611 119.800 -0.130 0.000 2.112 10 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 10 Q C 1.980 178.035 176.000 0.091 0.000 0.987 10 Q CA 2.034 57.754 55.803 -0.139 0.000 0.858 10 Q CB -0.520 28.001 28.738 -0.361 0.000 0.905 10 Q HN 0.523 nan 8.270 nan 0.000 0.420 11 S N 0.262 115.976 115.700 0.024 0.000 2.555 11 S HA -0.090 4.380 4.470 -0.000 0.000 0.230 11 S C 1.597 176.229 174.600 0.054 0.000 0.978 11 S CA 0.465 58.685 58.200 0.033 0.000 0.934 11 S CB 0.058 63.264 63.200 0.009 0.000 0.766 11 S HN 0.263 nan 8.310 nan 0.000 0.533 12 Q N 1.057 120.901 119.800 0.074 0.000 2.178 12 Q HA 0.101 4.441 4.340 -0.000 0.000 0.195 12 Q C -0.197 175.863 176.000 0.100 0.000 0.960 12 Q CA 1.087 56.935 55.803 0.076 0.000 0.843 12 Q CB 0.272 29.056 28.738 0.077 0.000 0.927 12 Q HN 0.368 nan 8.270 nan 0.000 0.487 13 D N -0.769 119.718 120.400 0.145 0.000 2.318 13 D HA 0.046 4.686 4.640 -0.000 0.000 0.233 13 D C -0.218 176.238 176.300 0.260 0.000 1.348 13 D CA -0.273 53.831 54.000 0.173 0.000 0.983 13 D CB -0.182 40.698 40.800 0.134 0.000 1.416 13 D HN -0.079 nan 8.370 nan 0.000 0.558 14 F N 2.700 122.729 119.950 0.131 0.000 2.161 14 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 14 F C 2.389 178.395 175.800 0.344 0.000 1.089 14 F CA 2.243 60.365 58.000 0.202 0.000 1.282 14 F CB 0.085 39.142 39.000 0.096 0.000 1.010 14 F HN 0.414 nan 8.300 nan 0.000 0.485 15 S N -0.748 115.152 115.700 0.332 0.000 2.368 15 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 15 S C 2.002 176.719 174.600 0.196 0.000 1.029 15 S CA 1.341 59.695 58.200 0.257 0.000 0.988 15 S CB -0.600 62.735 63.200 0.224 0.000 0.838 15 S HN 0.431 nan 8.310 nan 0.000 0.462 16 E N 0.663 120.962 120.200 0.166 0.000 2.107 16 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 16 E C 1.510 178.157 176.600 0.078 0.000 0.982 16 E CA 1.126 57.590 56.400 0.107 0.000 0.809 16 E CB -0.661 29.097 29.700 0.096 0.000 0.756 16 E HN 0.787 nan 8.360 nan 0.000 0.459 17 W N -0.005 121.262 121.300 -0.055 0.000 2.333 17 W HA -0.295 4.365 4.660 -0.000 0.000 0.316 17 W C 2.019 178.455 176.519 -0.138 0.000 1.215 17 W CA 2.257 59.532 57.345 -0.117 0.000 1.278 17 W CB -1.061 28.276 29.460 -0.205 0.000 1.154 17 W HN 0.219 nan 8.180 nan 0.000 0.486 18 Y N 0.780 120.852 120.300 -0.381 0.000 2.081 18 Y HA -0.371 4.179 4.550 -0.000 0.000 0.280 18 Y C 2.436 178.062 175.900 -0.458 0.000 1.163 18 Y CA 2.980 60.720 58.100 -0.601 0.000 1.135 18 Y CB -0.740 37.574 38.460 -0.243 0.000 0.970 18 Y HN -0.039 nan 8.280 nan 0.000 0.498 19 L N -0.014 121.098 121.223 -0.185 0.000 2.012 19 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 19 L C 2.360 179.072 176.870 -0.264 0.000 1.073 19 L CA 1.956 56.684 54.840 -0.186 0.000 0.748 19 L CB -0.730 41.330 42.059 0.002 0.000 0.891 19 L HN 0.372 nan 8.230 nan 0.000 0.431 20 E N -0.388 119.653 120.200 -0.264 0.000 2.072 20 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 20 E C 2.253 178.640 176.600 -0.356 0.000 0.985 20 E CA 1.262 57.514 56.400 -0.247 0.000 0.801 20 E CB -0.225 29.368 29.700 -0.178 0.000 0.750 20 E HN 0.312 nan 8.360 nan 0.000 0.452 21 V N 1.488 121.038 119.914 -0.606 0.000 2.427 21 V HA -0.211 3.908 4.120 -0.000 0.000 0.248 21 V C 2.016 177.837 176.094 -0.454 0.000 1.051 21 V CA 1.324 63.260 62.300 -0.608 0.000 1.048 21 V CB -0.248 30.968 31.823 -1.012 0.000 0.666 21 V HN 0.237 nan 8.190 nan 0.000 0.456 22 I N 0.058 120.316 120.570 -0.521 0.000 2.163 22 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 22 I C 2.613 178.580 176.117 -0.251 0.000 1.085 22 I CA 2.338 63.406 61.300 -0.387 0.000 1.347 22 I CB -0.403 37.302 38.000 -0.491 0.000 1.044 22 I HN 0.496 nan 8.210 nan 0.000 0.408 23 Q N 1.145 120.806 119.800 -0.230 0.000 2.016 23 Q HA -0.217 4.123 4.340 -0.000 0.000 0.200 23 Q C 2.151 178.070 176.000 -0.134 0.000 0.978 23 Q CA 1.335 57.050 55.803 -0.147 0.000 0.833 23 Q CB 0.086 28.768 28.738 -0.094 0.000 0.895 23 Q HN 0.257 nan 8.270 nan 0.000 0.427 24 K N 0.290 120.597 120.400 -0.155 0.000 2.148 24 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 24 K C 1.765 178.268 176.600 -0.161 0.000 1.050 24 K CA 1.152 57.354 56.287 -0.141 0.000 0.942 24 K CB -0.306 32.112 32.500 -0.136 0.000 0.724 24 K HN 0.328 nan 8.250 nan 0.000 0.446 25 A N 0.935 123.656 122.820 -0.165 0.000 2.238 25 A HA -0.024 4.296 4.320 -0.000 0.000 0.208 25 A C -0.047 177.486 177.584 -0.085 0.000 1.177 25 A CA 0.170 52.123 52.037 -0.140 0.000 0.804 25 A CB -0.304 18.645 19.000 -0.084 0.000 0.823 25 A HN 0.411 nan 8.150 nan 0.000 0.482 26 E N -1.960 118.190 120.200 -0.083 0.000 2.320 26 E HA -0.223 4.127 4.350 -0.000 0.000 0.234 26 E C 0.200 176.832 176.600 0.053 0.000 1.183 26 E CA 0.297 56.674 56.400 -0.038 0.000 0.713 26 E CB -1.532 28.134 29.700 -0.056 0.000 1.226 26 E HN 0.450 nan 8.360 nan 0.000 0.382 27 L N -0.725 120.520 121.223 0.036 0.000 2.145 27 L HA 0.257 4.596 4.340 -0.000 0.000 0.201 27 L C 1.054 177.949 176.870 0.041 0.000 1.075 27 L CA 2.116 57.016 54.840 0.101 0.000 0.773 27 L CB 0.061 42.182 42.059 0.103 0.000 0.936 27 L HN 0.382 nan 8.230 nan 0.000 0.451 28 A N -2.612 120.137 122.820 -0.119 0.000 2.568 28 A HA 0.690 5.010 4.320 -0.000 0.000 0.291 28 A C -1.617 175.765 177.584 -0.336 0.000 1.159 28 A CA -0.370 51.485 52.037 -0.303 0.000 0.679 28 A CB 1.525 20.138 19.000 -0.645 0.000 1.285 28 A HN 0.010 nan 8.150 nan 0.000 0.428 29 D N -2.672 117.466 120.400 -0.437 0.000 2.713 29 D HA 0.480 5.120 4.640 -0.000 0.000 0.306 29 D C -1.992 173.959 176.300 -0.582 0.000 1.299 29 D CA -0.128 53.627 54.000 -0.408 0.000 0.823 29 D CB 0.811 41.517 40.800 -0.157 0.000 1.353 29 D HN 0.319 nan 8.370 nan 0.000 0.447 30 Y N 0.196 120.427 120.300 -0.114 0.000 2.320 30 Y HA 0.576 5.126 4.550 -0.000 0.000 0.334 30 Y C 1.240 177.097 175.900 -0.071 0.000 1.055 30 Y CA -0.387 57.654 58.100 -0.099 0.000 1.143 30 Y CB 1.703 40.112 38.460 -0.085 0.000 1.193 30 Y HN 0.281 nan 8.280 nan 0.000 0.477 31 G N 3.238 112.058 108.800 0.033 0.000 2.562 31 G HA2 0.228 4.188 3.960 -0.000 0.000 0.275 31 G HA3 0.228 4.188 3.960 -0.000 0.000 0.275 31 G C -1.391 173.537 174.900 0.046 0.000 1.196 31 G CA -1.244 43.869 45.100 0.021 0.000 0.908 31 G HN 0.488 nan 8.290 nan 0.000 0.524 32 P HA -0.078 nan 4.420 nan 0.000 0.218 32 P C 0.605 177.929 177.300 0.041 0.000 1.148 32 P CA 0.636 63.757 63.100 0.035 0.000 0.822 32 P CB 0.094 31.812 31.700 0.030 0.000 0.784 33 V N 1.957 121.897 119.914 0.042 0.000 2.498 33 V HA 0.169 4.289 4.120 -0.000 0.000 0.279 33 V C 1.118 177.226 176.094 0.024 0.000 1.048 33 V CA -0.861 61.469 62.300 0.050 0.000 0.967 33 V CB 0.778 32.641 31.823 0.067 0.000 0.988 33 V HN 0.068 nan 8.190 nan 0.000 0.473 34 R N 3.310 123.825 120.500 0.025 0.000 2.570 34 R HA 0.379 4.718 4.340 -0.000 0.000 0.277 34 R C 1.147 177.383 176.300 -0.106 0.000 1.039 34 R CA 1.074 57.170 56.100 -0.008 0.000 1.065 34 R CB 0.087 30.396 30.300 0.015 0.000 0.964 34 R HN 1.117 nan 8.270 nan 0.000 0.428 35 G N 2.146 110.888 108.800 -0.097 0.000 2.175 35 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 35 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 35 G C 0.118 174.924 174.900 -0.156 0.000 0.982 35 G CA 0.345 45.330 45.100 -0.192 0.000 0.641 35 G HN 0.706 nan 8.290 nan 0.000 0.527 36 T N 1.027 115.528 114.554 -0.089 0.000 2.824 36 T HA 0.687 5.037 4.350 -0.000 0.000 0.280 36 T C 0.252 174.918 174.700 -0.057 0.000 0.995 36 T CA 0.006 62.071 62.100 -0.057 0.000 1.009 36 T CB 0.955 69.800 68.868 -0.038 0.000 0.955 36 T HN 0.989 nan 8.240 nan 0.000 0.452 37 I N 1.590 122.104 120.570 -0.095 0.000 2.892 37 I HA 0.893 5.063 4.170 -0.000 0.000 0.306 37 I C -0.697 175.311 176.117 -0.181 0.000 1.078 37 I CA -1.362 59.792 61.300 -0.244 0.000 1.032 37 I CB 2.187 39.901 38.000 -0.477 0.000 1.229 37 I HN 0.379 nan 8.210 nan 0.000 0.435 38 V N 4.208 123.980 119.914 -0.236 0.000 2.409 38 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 38 V C -0.575 175.396 176.094 -0.206 0.000 1.020 38 V CA -0.432 61.778 62.300 -0.151 0.000 0.848 38 V CB 1.530 33.295 31.823 -0.096 0.000 0.990 38 V HN 0.632 nan 8.190 nan 0.000 0.430 39 V N 8.155 127.985 119.914 -0.141 0.000 2.408 39 V HA 0.450 4.570 4.120 -0.000 0.000 0.267 39 V C 0.984 177.086 176.094 0.013 0.000 1.047 39 V CA -0.418 61.831 62.300 -0.084 0.000 0.937 39 V CB 0.439 32.297 31.823 0.058 0.000 0.999 39 V HN 0.945 nan 8.190 nan 0.000 0.472 40 R N 5.085 125.594 120.500 0.016 0.000 2.726 40 R HA 0.176 4.515 4.340 -0.000 0.000 0.272 40 R C -1.479 174.901 176.300 0.135 0.000 1.097 40 R CA -1.444 54.686 56.100 0.050 0.000 1.198 40 R CB 0.086 30.409 30.300 0.037 0.000 1.114 40 R HN 0.356 nan 8.270 nan 0.000 0.550 41 P HA -0.249 nan 4.420 nan 0.000 0.216 41 P C 1.173 178.611 177.300 0.230 0.000 1.167 41 P CA 1.581 64.788 63.100 0.178 0.000 0.914 41 P CB -0.202 31.581 31.700 0.138 0.000 0.793 42 Y N -0.025 120.329 120.300 0.090 0.000 2.128 42 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 42 Y C 2.485 178.439 175.900 0.089 0.000 1.154 42 Y CA 1.947 60.095 58.100 0.080 0.000 1.149 42 Y CB -0.951 37.547 38.460 0.063 0.000 0.976 42 Y HN -0.106 nan 8.280 nan 0.000 0.505 43 G N -1.075 107.805 108.800 0.133 0.000 2.480 43 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.216 43 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.216 43 G C 1.443 176.411 174.900 0.112 0.000 1.200 43 G CA 1.069 46.212 45.100 0.072 0.000 0.782 43 G HN 0.542 nan 8.290 nan 0.000 0.554 44 Y N 2.160 122.518 120.300 0.097 0.000 2.241 44 Y HA -0.130 4.420 4.550 -0.000 0.000 0.286 44 Y C 2.970 178.950 175.900 0.134 0.000 1.166 44 Y CA 1.153 59.355 58.100 0.171 0.000 1.203 44 Y CB -0.385 38.166 38.460 0.152 0.000 0.977 44 Y HN 0.264 nan 8.280 nan 0.000 0.529 45 A N 0.018 122.873 122.820 0.059 0.000 1.940 45 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 45 A C 2.296 179.796 177.584 -0.140 0.000 1.176 45 A CA 1.979 53.980 52.037 -0.060 0.000 0.631 45 A CB -1.040 17.914 19.000 -0.076 0.000 0.814 45 A HN 0.557 nan 8.150 nan 0.000 0.446 46 I N -2.076 118.408 120.570 -0.143 0.000 2.202 46 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 46 I C 2.538 178.641 176.117 -0.023 0.000 1.091 46 I CA 1.341 62.579 61.300 -0.104 0.000 1.368 46 I CB -0.447 37.485 38.000 -0.113 0.000 1.058 46 I HN 0.707 nan 8.210 nan 0.000 0.410 47 W N 2.667 123.847 121.300 -0.200 0.000 2.338 47 W HA -0.226 4.434 4.660 -0.000 0.000 0.304 47 W C 2.238 178.574 176.519 -0.306 0.000 1.212 47 W CA 1.626 58.860 57.345 -0.185 0.000 1.264 47 W CB -0.046 29.309 29.460 -0.174 0.000 1.142 47 W HN 0.208 nan 8.180 nan 0.000 0.512 48 E N -0.004 119.920 120.200 -0.459 0.000 2.118 48 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 48 E C 1.806 178.137 176.600 -0.449 0.000 0.992 48 E CA 1.287 57.379 56.400 -0.514 0.000 0.804 48 E CB -0.487 29.017 29.700 -0.327 0.000 0.741 48 E HN 0.315 nan 8.360 nan 0.000 0.458 49 N N 0.930 119.442 118.700 -0.313 0.000 2.084 49 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 49 N C 2.025 177.338 175.510 -0.329 0.000 1.030 49 N CA 0.864 53.763 53.050 -0.250 0.000 0.849 49 N CB -0.206 38.198 38.487 -0.139 0.000 1.012 49 N HN 0.177 nan 8.380 nan 0.000 0.423 50 I N 1.656 122.004 120.570 -0.369 0.000 2.163 50 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 50 I C 2.499 178.252 176.117 -0.606 0.000 1.085 50 I CA 1.225 62.256 61.300 -0.448 0.000 1.347 50 I CB -0.301 37.436 38.000 -0.438 0.000 1.044 50 I HN 0.189 nan 8.210 nan 0.000 0.408 51 Q N 0.238 119.499 119.800 -0.899 0.000 2.077 51 Q HA -0.309 4.031 4.340 -0.000 0.000 0.206 51 Q C 2.308 177.876 176.000 -0.720 0.000 0.989 51 Q CA 1.947 57.050 55.803 -1.166 0.000 0.853 51 Q CB -0.141 27.763 28.738 -1.390 0.000 0.907 51 Q HN 0.567 nan 8.270 nan 0.000 0.418 52 Q N -0.612 118.871 119.800 -0.529 0.000 2.084 52 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 52 Q C 2.168 177.978 176.000 -0.317 0.000 0.978 52 Q CA 1.469 57.059 55.803 -0.354 0.000 0.844 52 Q CB 0.045 28.624 28.738 -0.265 0.000 0.898 52 Q HN 0.213 nan 8.270 nan 0.000 0.426 53 V N 0.867 120.554 119.914 -0.378 0.000 2.270 53 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 53 V C 2.166 177.972 176.094 -0.480 0.000 1.043 53 V CA 1.509 63.533 62.300 -0.460 0.000 1.014 53 V CB -0.472 30.948 31.823 -0.671 0.000 0.645 53 V HN 0.339 nan 8.190 nan 0.000 0.447 54 L N -0.283 120.645 121.223 -0.493 0.000 2.017 54 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 54 L C 2.428 178.788 176.870 -0.851 0.000 1.073 54 L CA 1.788 56.200 54.840 -0.712 0.000 0.745 54 L CB -0.709 41.065 42.059 -0.476 0.000 0.894 54 L HN 0.345 nan 8.230 nan 0.000 0.432 55 D N -0.011 120.211 120.400 -0.297 0.000 2.092 55 D HA -0.218 4.422 4.640 -0.000 0.000 0.193 55 D C 2.291 178.554 176.300 -0.063 0.000 0.994 55 D CA 1.173 55.172 54.000 -0.003 0.000 0.828 55 D CB -0.033 40.800 40.800 0.055 0.000 0.963 55 D HN 0.059 nan 8.370 nan 0.000 0.450 56 R N -0.447 119.970 120.500 -0.138 0.000 2.103 56 R HA -0.127 4.213 4.340 -0.000 0.000 0.242 56 R C 2.413 178.664 176.300 -0.082 0.000 1.142 56 R CA 1.291 57.338 56.100 -0.089 0.000 0.960 56 R CB -0.129 30.102 30.300 -0.116 0.000 0.858 56 R HN 0.262 nan 8.270 nan 0.000 0.439 57 M N -0.710 118.769 119.600 -0.201 0.000 2.200 57 M HA -0.117 4.363 4.480 -0.000 0.000 0.265 57 M C 1.695 178.003 176.300 0.013 0.000 1.066 57 M CA 1.234 56.440 55.300 -0.157 0.000 1.127 57 M CB -0.139 32.290 32.600 -0.286 0.000 1.379 57 M HN 0.086 nan 8.290 nan 0.000 0.420 58 F N 0.732 120.671 119.950 -0.018 0.000 2.186 58 F HA -0.108 4.418 4.527 -0.000 0.000 0.299 58 F C 2.460 178.375 175.800 0.191 0.000 1.090 58 F CA 1.077 59.073 58.000 -0.006 0.000 1.307 58 F CB -1.097 37.915 39.000 0.020 0.000 1.019 58 F HN 0.109 nan 8.300 nan 0.000 0.489 59 K N 0.726 121.315 120.400 0.315 0.000 2.025 59 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 59 K C 1.817 178.517 176.600 0.167 0.000 1.049 59 K CA 1.583 58.007 56.287 0.228 0.000 0.933 59 K CB -0.137 32.453 32.500 0.149 0.000 0.714 59 K HN 0.223 nan 8.250 nan 0.000 0.438 60 E N -0.297 119.975 120.200 0.120 0.000 2.267 60 E HA -0.139 4.211 4.350 -0.000 0.000 0.197 60 E C 1.045 177.699 176.600 0.091 0.000 0.998 60 E CA 1.526 57.973 56.400 0.078 0.000 0.830 60 E CB -0.021 29.705 29.700 0.044 0.000 0.751 60 E HN 0.454 nan 8.360 nan 0.000 0.491 61 T N -2.949 111.704 114.554 0.166 0.000 3.223 61 T HA 0.395 4.745 4.350 -0.000 0.000 0.259 61 T C 1.229 175.963 174.700 0.057 0.000 1.015 61 T CA 0.058 62.251 62.100 0.155 0.000 0.908 61 T CB 0.640 69.656 68.868 0.247 0.000 1.054 61 T HN 0.224 nan 8.240 nan 0.000 0.567 62 G N 1.339 110.174 108.800 0.059 0.000 2.162 62 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 62 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 62 G C -0.190 174.667 174.900 -0.071 0.000 0.976 62 G CA 0.100 45.177 45.100 -0.038 0.000 0.655 62 G HN 0.759 nan 8.290 nan 0.000 0.533 63 H N 0.062 119.211 119.070 0.132 0.000 2.482 63 H HA 0.709 5.265 4.556 -0.000 0.000 0.344 63 H C 0.518 175.943 175.328 0.161 0.000 1.151 63 H CA 0.138 56.282 56.048 0.160 0.000 1.300 63 H CB 0.861 30.746 29.762 0.204 0.000 1.494 63 H HN 0.425 nan 8.280 nan 0.000 0.542 64 Q N 1.310 121.271 119.800 0.268 0.000 2.397 64 Q HA 0.338 4.678 4.340 -0.000 0.000 0.275 64 Q C -0.750 175.376 176.000 0.211 0.000 1.090 64 Q CA -1.298 54.631 55.803 0.209 0.000 0.809 64 Q CB 2.099 30.922 28.738 0.142 0.000 1.362 64 Q HN 0.597 nan 8.270 nan 0.000 0.431 65 N N 0.570 119.399 118.700 0.215 0.000 2.530 65 N HA 0.636 5.376 4.740 -0.000 0.000 0.277 65 N C -0.970 174.652 175.510 0.186 0.000 1.168 65 N CA 0.082 53.265 53.050 0.222 0.000 0.979 65 N CB 1.545 40.212 38.487 0.300 0.000 1.141 65 N HN 0.678 nan 8.380 nan 0.000 0.459 66 A N 0.827 123.766 122.820 0.197 0.000 2.525 66 A HA 0.676 4.996 4.320 -0.000 0.000 0.291 66 A C -2.004 175.700 177.584 0.201 0.000 1.268 66 A CA -0.495 51.625 52.037 0.139 0.000 0.712 66 A CB 1.244 20.297 19.000 0.089 0.000 1.320 66 A HN 0.560 nan 8.150 nan 0.000 0.456 67 Y N -0.162 120.074 120.300 -0.105 0.000 2.330 67 Y HA 0.633 5.183 4.550 -0.000 0.000 0.324 67 Y C -1.824 173.950 175.900 -0.211 0.000 1.093 67 Y CA -1.108 56.968 58.100 -0.040 0.000 1.103 67 Y CB 1.070 39.529 38.460 -0.002 0.000 1.183 67 Y HN 0.545 nan 8.280 nan 0.000 0.433 68 F N 5.969 125.537 119.950 -0.638 0.000 2.450 68 F HA 0.657 5.183 4.527 -0.000 0.000 0.328 68 F C -1.894 173.517 175.800 -0.649 0.000 1.068 68 F CA -2.568 55.142 58.000 -0.484 0.000 1.007 68 F CB 0.600 39.354 39.000 -0.410 0.000 1.251 68 F HN 0.393 nan 8.300 nan 0.000 0.492 69 P HA -0.070 nan 4.420 nan 0.000 0.264 69 P C 0.584 177.766 177.300 -0.197 0.000 1.179 69 P CA 0.159 63.178 63.100 -0.134 0.000 0.763 69 P CB 0.523 32.197 31.700 -0.043 0.000 0.806 70 L N 4.259 125.335 121.223 -0.245 0.000 2.056 70 L HA 0.085 4.425 4.340 -0.000 0.000 0.207 70 L C 0.494 177.180 176.870 -0.306 0.000 1.078 70 L CA 1.410 56.044 54.840 -0.343 0.000 0.749 70 L CB -0.622 41.097 42.059 -0.567 0.000 0.901 70 L HN 0.201 nan 8.230 nan 0.000 0.433 71 F N 0.350 120.255 119.950 -0.075 0.000 2.396 71 F HA 0.388 4.915 4.527 -0.000 0.000 0.343 71 F C 0.276 175.978 175.800 -0.163 0.000 1.104 71 F CA -0.596 57.336 58.000 -0.113 0.000 1.161 71 F CB 0.599 39.532 39.000 -0.111 0.000 1.146 71 F HN -0.219 nan 8.300 nan 0.000 0.522 72 I N 3.880 124.461 120.570 0.018 0.000 2.569 72 I HA 0.332 4.502 4.170 -0.000 0.000 0.296 72 I C -2.545 173.420 176.117 -0.253 0.000 1.028 72 I CA -2.567 58.642 61.300 -0.151 0.000 1.082 72 I CB 2.437 40.394 38.000 -0.071 0.000 1.264 72 I HN 0.254 nan 8.210 nan 0.000 0.429 73 P HA 0.156 nan 4.420 nan 0.000 0.271 73 P C 0.684 177.837 177.300 -0.245 0.000 1.226 73 P CA -0.312 62.501 63.100 -0.478 0.000 0.765 73 P CB 0.490 31.688 31.700 -0.837 0.000 0.835 74 M N 2.193 121.706 119.600 -0.145 0.000 2.108 74 M HA -0.187 4.293 4.480 -0.000 0.000 0.257 74 M C 1.855 178.193 176.300 0.064 0.000 1.071 74 M CA 2.268 57.544 55.300 -0.040 0.000 1.093 74 M CB -1.877 30.698 32.600 -0.041 0.000 1.345 74 M HN 0.392 nan 8.290 nan 0.000 0.403 75 S N 0.089 115.829 115.700 0.067 0.000 2.423 75 S HA -0.169 4.301 4.470 -0.000 0.000 0.238 75 S C 1.730 176.511 174.600 0.301 0.000 1.028 75 S CA 1.131 59.421 58.200 0.150 0.000 1.000 75 S CB -0.928 62.354 63.200 0.138 0.000 0.797 75 S HN 0.299 nan 8.310 nan 0.000 0.487 76 F N 1.735 121.712 119.950 0.044 0.000 2.365 76 F HA 0.357 4.883 4.527 -0.000 0.000 0.300 76 F C 1.287 177.177 175.800 0.150 0.000 1.090 76 F CA -0.530 57.554 58.000 0.141 0.000 1.408 76 F CB -0.673 38.418 39.000 0.151 0.000 1.060 76 F HN 0.183 nan 8.300 nan 0.000 0.534 88 S N -0.136 115.679 115.700 0.193 0.000 2.709 88 S HA 0.378 4.848 4.470 -0.000 0.000 0.305 88 S C -2.671 171.981 174.600 0.088 0.000 0.974 88 S CA -0.621 57.644 58.200 0.108 0.000 0.837 88 S CB 0.908 64.167 63.200 0.099 0.000 1.032 88 S HN -0.086 nan 8.310 nan 0.000 0.461 89 P HA -0.062 nan 4.420 nan 0.000 0.215 89 P C 1.349 178.733 177.300 0.141 0.000 1.153 89 P CA 1.125 64.284 63.100 0.098 0.000 0.853 89 P CB 0.126 31.892 31.700 0.108 0.000 0.788 90 E N -0.837 119.445 120.200 0.138 0.000 2.118 90 E HA -0.124 4.225 4.350 -0.000 0.000 0.195 90 E C 0.183 176.882 176.600 0.165 0.000 0.992 90 E CA 0.583 57.083 56.400 0.167 0.000 0.804 90 E CB -0.157 29.619 29.700 0.125 0.000 0.741 90 E HN 0.002 nan 8.360 nan 0.000 0.458 91 L N 0.914 122.188 121.223 0.086 0.000 2.397 91 L HA 0.269 4.609 4.340 -0.000 0.000 0.271 91 L C 0.098 176.925 176.870 -0.072 0.000 1.148 91 L CA 0.085 54.938 54.840 0.022 0.000 0.825 91 L CB 0.781 42.826 42.059 -0.022 0.000 1.117 91 L HN 0.041 nan 8.230 nan 0.000 0.456 92 A N 4.363 127.144 122.820 -0.065 0.000 2.277 92 A HA 0.602 4.922 4.320 -0.000 0.000 0.318 92 A C -0.413 177.069 177.584 -0.170 0.000 1.339 92 A CA -0.482 51.446 52.037 -0.183 0.000 0.875 92 A CB 0.631 19.650 19.000 0.033 0.000 1.158 92 A HN 0.411 nan 8.150 nan 0.000 0.514 93 V N 3.378 123.128 119.914 -0.273 0.000 2.407 93 V HA 0.326 4.446 4.120 -0.000 0.000 0.278 93 V C 0.382 176.309 176.094 -0.278 0.000 1.037 93 V CA -0.544 61.546 62.300 -0.350 0.000 0.900 93 V CB 1.487 32.902 31.823 -0.679 0.000 0.983 93 V HN 0.712 nan 8.190 nan 0.000 0.459 94 V N 5.656 125.416 119.914 -0.257 0.000 2.406 94 V HA 0.383 4.502 4.120 -0.000 0.000 0.272 94 V C 1.096 177.004 176.094 -0.310 0.000 1.043 94 V CA 0.887 63.044 62.300 -0.238 0.000 0.915 94 V CB 1.496 33.149 31.823 -0.284 0.000 0.988 94 V HN 1.103 nan 8.190 nan 0.000 0.466 95 T N 2.624 117.001 114.554 -0.295 0.000 2.969 95 T HA 0.342 4.692 4.350 -0.000 0.000 0.250 95 T C 0.511 174.849 174.700 -0.603 0.000 1.021 95 T CA 0.166 62.002 62.100 -0.439 0.000 1.003 95 T CB -0.054 68.533 68.868 -0.468 0.000 1.040 95 T HN 0.728 nan 8.240 nan 0.000 0.492 96 H N 1.138 120.143 119.070 -0.107 0.000 2.547 96 H HA 0.800 5.355 4.556 -0.000 0.000 0.342 96 H C -0.870 174.396 175.328 -0.103 0.000 1.048 96 H CA -0.671 55.325 56.048 -0.087 0.000 1.204 96 H CB 1.795 31.524 29.762 -0.056 0.000 1.493 96 H HN 0.470 nan 8.280 nan 0.000 0.511 97 A N 0.766 123.584 122.820 -0.004 0.000 2.547 97 A HA 0.550 4.870 4.320 -0.000 0.000 0.297 97 A C 0.691 178.260 177.584 -0.025 0.000 1.056 97 A CA -0.270 51.739 52.037 -0.047 0.000 0.688 97 A CB 1.129 20.040 19.000 -0.149 0.000 1.282 97 A HN 0.892 nan 8.150 nan 0.000 0.400 98 G N 0.226 109.017 108.800 -0.015 0.000 2.225 98 G HA2 0.192 4.151 3.960 -0.000 0.000 0.267 98 G HA3 0.192 4.151 3.960 -0.000 0.000 0.267 98 G C 1.727 176.627 174.900 -0.001 0.000 1.024 98 G CA 1.450 46.545 45.100 -0.008 0.000 0.784 98 G HN 2.947 nan 8.290 nan 0.000 0.507 99 G N -1.319 107.484 108.800 0.005 0.000 2.143 99 G HA2 0.059 4.018 3.960 -0.000 0.000 0.249 99 G HA3 0.059 4.018 3.960 -0.000 0.000 0.249 99 G C 0.056 174.964 174.900 0.013 0.000 0.981 99 G CA 1.311 46.412 45.100 0.003 0.000 0.665 99 G HN 2.125 nan 8.290 nan 0.000 0.528 100 E N -0.927 119.294 120.200 0.034 0.000 2.408 100 E HA 0.647 4.997 4.350 -0.000 0.000 0.275 100 E C -0.726 175.943 176.600 0.116 0.000 0.935 100 E CA -1.167 55.266 56.400 0.055 0.000 0.775 100 E CB 1.447 31.158 29.700 0.018 0.000 1.277 100 E HN 0.160 nan 8.360 nan 0.000 0.455 101 E N 2.646 122.938 120.200 0.153 0.000 2.194 101 E HA 0.182 4.532 4.350 -0.000 0.000 0.284 101 E C -0.482 176.087 176.600 -0.052 0.000 1.035 101 E CA -0.547 55.910 56.400 0.095 0.000 0.836 101 E CB 0.641 30.429 29.700 0.147 0.000 1.070 101 E HN 0.412 nan 8.360 nan 0.000 0.401 102 L N 4.494 125.634 121.223 -0.138 0.000 2.490 102 L HA 0.023 4.363 4.340 -0.000 0.000 0.274 102 L C 1.308 178.117 176.870 -0.102 0.000 1.201 102 L CA 0.186 54.950 54.840 -0.127 0.000 0.869 102 L CB 0.356 42.306 42.059 -0.181 0.000 1.123 102 L HN 0.718 nan 8.230 nan 0.000 0.484 103 E N 1.349 121.506 120.200 -0.072 0.000 2.285 103 E HA -0.055 4.294 4.350 -0.000 0.000 0.194 103 E C -0.221 176.349 176.600 -0.051 0.000 0.997 103 E CA 0.787 57.158 56.400 -0.048 0.000 0.845 103 E CB 0.266 29.946 29.700 -0.034 0.000 0.782 103 E HN 0.620 nan 8.360 nan 0.000 0.491 104 E N 1.911 122.064 120.200 -0.079 0.000 2.331 104 E HA 0.180 4.530 4.350 -0.000 0.000 0.243 104 E C -2.482 174.032 176.600 -0.143 0.000 0.925 104 E CA -1.980 54.367 56.400 -0.087 0.000 0.760 104 E CB 1.345 30.991 29.700 -0.090 0.000 1.254 104 E HN 0.032 nan 8.360 nan 0.000 0.419 105 P HA 0.004 nan 4.420 nan 0.000 0.267 105 P C -0.533 176.594 177.300 -0.288 0.000 1.200 105 P CA 0.106 63.052 63.100 -0.256 0.000 0.772 105 P CB 1.106 32.618 31.700 -0.313 0.000 0.855 106 L N 1.587 122.612 121.223 -0.330 0.000 2.322 106 L HA 0.635 4.975 4.340 -0.000 0.000 0.279 106 L C 0.654 177.378 176.870 -0.243 0.000 1.036 106 L CA -1.041 53.623 54.840 -0.293 0.000 0.807 106 L CB 1.571 43.392 42.059 -0.396 0.000 1.226 106 L HN 0.385 nan 8.230 nan 0.000 0.433 107 A N 2.517 125.248 122.820 -0.148 0.000 2.305 107 A HA 0.639 4.959 4.320 -0.000 0.000 0.322 107 A C -0.405 177.199 177.584 0.032 0.000 1.187 107 A CA -0.522 51.455 52.037 -0.100 0.000 0.825 107 A CB 1.161 20.106 19.000 -0.092 0.000 1.164 107 A HN 0.412 nan 8.150 nan 0.000 0.498 108 V N 4.007 123.950 119.914 0.049 0.000 2.470 108 V HA 0.132 4.252 4.120 -0.000 0.000 0.276 108 V C 1.081 177.171 176.094 -0.007 0.000 1.040 108 V CA -0.393 61.950 62.300 0.072 0.000 1.008 108 V CB 0.356 32.217 31.823 0.064 0.000 0.990 108 V HN 1.019 nan 8.190 nan 0.000 0.477 109 R N 7.409 127.883 120.500 -0.043 0.000 2.485 109 R HA 0.000 4.340 4.340 -0.000 0.000 0.304 109 R C -1.988 174.255 176.300 -0.095 0.000 0.934 109 R CA -0.335 55.728 56.100 -0.062 0.000 1.102 109 R CB 0.095 30.343 30.300 -0.088 0.000 0.906 109 R HN 0.481 nan 8.270 nan 0.000 0.407 110 P HA 0.041 nan 4.420 nan 0.000 0.232 110 P C -0.032 177.235 177.300 -0.055 0.000 1.170 110 P CA 0.499 63.562 63.100 -0.063 0.000 0.824 110 P CB 0.789 32.509 31.700 0.032 0.000 0.896 111 T N -1.763 112.827 114.554 0.060 0.000 2.893 111 T HA 0.297 4.647 4.350 -0.000 0.000 0.337 111 T C -0.398 174.358 174.700 0.093 0.000 1.587 111 T CA -0.215 62.022 62.100 0.228 0.000 1.066 111 T CB 0.643 69.738 68.868 0.378 0.000 1.414 111 T HN -0.318 nan 8.240 nan 0.000 0.488 112 S N 1.956 117.673 115.700 0.028 0.000 2.582 112 S HA 0.140 4.610 4.470 -0.000 0.000 0.234 112 S C 1.346 175.603 174.600 -0.572 0.000 0.961 112 S CA -0.184 57.842 58.200 -0.289 0.000 0.953 112 S CB 0.126 63.057 63.200 -0.448 0.000 0.800 112 S HN 0.704 nan 8.310 nan 0.000 0.471 113 E N 1.889 121.856 120.200 -0.388 0.000 2.070 113 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 113 E C 2.409 178.569 176.600 -0.734 0.000 1.004 113 E CA 2.052 58.066 56.400 -0.644 0.000 0.805 113 E CB -0.502 28.720 29.700 -0.797 0.000 0.744 113 E HN 0.700 nan 8.360 nan 0.000 0.451 114 T N -1.355 112.906 114.554 -0.489 0.000 2.643 114 T HA -0.181 4.169 4.350 -0.000 0.000 0.264 114 T C 2.062 176.386 174.700 -0.626 0.000 1.045 114 T CA 1.682 63.368 62.100 -0.690 0.000 1.155 114 T CB -0.947 67.899 68.868 -0.037 0.000 0.863 114 T HN 0.009 nan 8.240 nan 0.000 0.420 115 V N 2.154 121.923 119.914 -0.243 0.000 2.282 115 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 115 V C 2.798 178.634 176.094 -0.429 0.000 1.057 115 V CA 1.965 64.180 62.300 -0.143 0.000 1.032 115 V CB -0.870 30.859 31.823 -0.156 0.000 0.645 115 V HN 0.511 nan 8.190 nan 0.000 0.447 116 I N 0.691 120.700 120.570 -0.935 0.000 2.286 116 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 116 I C 2.607 178.035 176.117 -1.149 0.000 1.115 116 I CA 1.602 62.034 61.300 -1.448 0.000 1.392 116 I CB -0.975 35.781 38.000 -2.072 0.000 1.065 116 I HN 0.426 nan 8.210 nan 0.000 0.418 117 G N 0.250 108.522 108.800 -0.880 0.000 2.421 117 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.216 117 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.216 117 G C 1.632 176.379 174.900 -0.256 0.000 1.171 117 G CA 0.806 45.607 45.100 -0.499 0.000 0.775 117 G HN 0.386 nan 8.290 nan 0.000 0.543 118 Y N 0.921 120.958 120.300 -0.439 0.000 2.114 118 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 118 Y C 2.825 178.627 175.900 -0.163 0.000 1.165 118 Y CA 2.224 60.258 58.100 -0.109 0.000 1.148 118 Y CB -0.068 38.415 38.460 0.038 0.000 0.972 118 Y HN 0.093 nan 8.280 nan 0.000 0.504 119 M N -1.263 118.178 119.600 -0.265 0.000 2.117 119 M HA -0.247 4.233 4.480 -0.000 0.000 0.262 119 M C 1.930 177.781 176.300 -0.747 0.000 1.065 119 M CA 1.215 56.106 55.300 -0.682 0.000 1.114 119 M CB -1.674 30.386 32.600 -0.901 0.000 1.361 119 M HN 0.491 nan 8.290 nan 0.000 0.408 120 W N 0.690 121.666 121.300 -0.540 0.000 2.374 120 W HA -0.095 4.565 4.660 -0.000 0.000 0.288 120 W C 2.866 179.303 176.519 -0.138 0.000 1.218 120 W CA 1.419 58.614 57.345 -0.250 0.000 1.245 120 W CB -1.608 27.770 29.460 -0.137 0.000 1.126 120 W HN 0.327 nan 8.180 nan 0.000 0.545 121 S N 0.809 116.537 115.700 0.047 0.000 2.387 121 S HA -0.213 4.257 4.470 -0.000 0.000 0.230 121 S C 1.894 176.486 174.600 -0.014 0.000 1.035 121 S CA 2.175 60.386 58.200 0.020 0.000 1.014 121 S CB -0.187 62.983 63.200 -0.050 0.000 0.836 121 S HN 0.476 nan 8.310 nan 0.000 0.466 122 K N -1.580 118.768 120.400 -0.086 0.000 2.276 122 K HA 0.039 4.359 4.320 -0.000 0.000 0.198 122 K C 1.806 178.537 176.600 0.218 0.000 1.052 122 K CA 0.379 56.676 56.287 0.017 0.000 0.984 122 K CB -0.481 31.997 32.500 -0.036 0.000 0.836 122 K HN 0.364 nan 8.250 nan 0.000 0.490 123 W N 2.496 123.841 121.300 0.074 0.000 2.388 123 W HA 0.179 4.839 4.660 -0.000 0.000 0.294 123 W C 1.003 177.545 176.519 0.037 0.000 1.212 123 W CA -0.184 57.208 57.345 0.077 0.000 1.271 123 W CB -0.485 29.071 29.460 0.160 0.000 1.126 123 W HN -0.104 nan 8.180 nan 0.000 0.535 124 I N 2.171 122.903 120.570 0.270 0.000 2.352 124 I HA 0.105 4.275 4.170 -0.000 0.000 0.290 124 I C 1.266 177.444 176.117 0.103 0.000 1.036 124 I CA -0.018 61.356 61.300 0.124 0.000 1.336 124 I CB 1.010 39.041 38.000 0.052 0.000 1.407 124 I HN -0.242 nan 8.210 nan 0.000 0.497 125 R N 3.015 123.555 120.500 0.067 0.000 2.470 125 R HA 0.232 4.572 4.340 -0.000 0.000 0.210 125 R C 0.355 176.699 176.300 0.073 0.000 0.873 125 R CA 0.308 56.442 56.100 0.056 0.000 1.015 125 R CB 0.382 30.693 30.300 0.019 0.000 1.348 125 R HN 0.715 nan 8.270 nan 0.000 0.650 126 S N -0.908 114.807 115.700 0.025 0.000 2.794 126 S HA 0.244 4.714 4.470 -0.000 0.000 0.299 126 S C 0.755 175.367 174.600 0.020 0.000 1.179 126 S CA -0.756 57.469 58.200 0.041 0.000 0.838 126 S CB 0.388 63.449 63.200 -0.232 0.000 1.206 126 S HN 0.319 nan 8.310 nan 0.000 0.523 127 W N 0.719 122.156 121.300 0.228 0.000 2.421 127 W HA -0.003 4.657 4.660 -0.000 0.000 0.270 127 W C 1.315 177.820 176.519 -0.024 0.000 1.233 127 W CA 0.723 58.111 57.345 0.071 0.000 1.226 127 W CB -1.027 28.514 29.460 0.136 0.000 1.121 127 W HN 0.665 nan 8.180 nan 0.000 0.579 128 R N 0.898 120.800 120.500 -0.997 0.000 2.120 128 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 128 R C 1.286 177.365 176.300 -0.367 0.000 1.123 128 R CA 1.761 57.329 56.100 -0.888 0.000 0.975 128 R CB -0.361 29.362 30.300 -0.962 0.000 0.866 128 R HN 0.130 nan 8.270 nan 0.000 0.446 129 D N 0.173 120.405 120.400 -0.281 0.000 2.328 129 D HA 0.066 4.706 4.640 -0.000 0.000 0.226 129 D C 0.190 176.376 176.300 -0.191 0.000 1.066 129 D CA 0.574 54.464 54.000 -0.183 0.000 0.861 129 D CB 0.303 41.032 40.800 -0.119 0.000 0.912 129 D HN 0.168 nan 8.370 nan 0.000 0.521 130 L N 1.497 122.600 121.223 -0.201 0.000 2.341 130 L HA 0.431 4.771 4.340 -0.000 0.000 0.267 130 L C -2.135 174.654 176.870 -0.135 0.000 1.009 130 L CA -1.858 52.842 54.840 -0.235 0.000 0.819 130 L CB 2.040 43.886 42.059 -0.356 0.000 1.323 130 L HN -0.235 nan 8.230 nan 0.000 0.425 131 P HA 0.189 nan 4.420 nan 0.000 0.278 131 P C -1.523 175.613 177.300 -0.274 0.000 1.258 131 P CA -0.648 62.282 63.100 -0.282 0.000 0.811 131 P CB 1.399 32.954 31.700 -0.241 0.000 1.063 132 Q N 0.862 120.428 119.800 -0.391 0.000 2.400 132 Q HA 0.413 4.753 4.340 -0.000 0.000 0.255 132 Q C -1.100 174.843 176.000 -0.095 0.000 1.008 132 Q CA -0.093 55.579 55.803 -0.219 0.000 0.841 132 Q CB 0.016 28.491 28.738 -0.438 0.000 1.220 132 Q HN 0.345 nan 8.270 nan 0.000 0.474 133 L N 6.025 127.260 121.223 0.020 0.000 2.335 133 L HA 0.463 4.803 4.340 -0.000 0.000 0.268 133 L C -0.820 176.197 176.870 0.244 0.000 1.037 133 L CA -0.299 54.605 54.840 0.105 0.000 0.895 133 L CB 0.226 42.207 42.059 -0.129 0.000 1.266 133 L HN 0.458 nan 8.230 nan 0.000 0.439 134 L N 2.174 123.574 121.223 0.294 0.000 2.313 134 L HA 0.629 4.969 4.340 -0.000 0.000 0.268 134 L C -0.364 176.507 176.870 0.001 0.000 1.010 134 L CA -0.634 54.339 54.840 0.223 0.000 0.814 134 L CB 2.088 44.328 42.059 0.300 0.000 1.304 134 L HN 0.445 nan 8.230 nan 0.000 0.441 135 N N 0.577 119.264 118.700 -0.022 0.000 2.396 135 N HA 0.396 5.136 4.740 -0.000 0.000 0.275 135 N C -1.831 173.602 175.510 -0.128 0.000 1.218 135 N CA -0.595 52.298 53.050 -0.262 0.000 0.812 135 N CB 2.348 40.659 38.487 -0.293 0.000 1.592 135 N HN 0.605 nan 8.380 nan 0.000 0.480 136 Q N 1.837 121.466 119.800 -0.284 0.000 2.268 136 Q HA 0.358 4.698 4.340 -0.000 0.000 0.266 136 Q C -1.801 174.090 176.000 -0.182 0.000 1.006 136 Q CA -0.572 55.182 55.803 -0.081 0.000 0.824 136 Q CB 1.212 29.957 28.738 0.012 0.000 1.306 136 Q HN 0.633 nan 8.270 nan 0.000 0.424 137 W N 2.880 124.296 121.300 0.193 0.000 2.391 137 W HA 0.737 5.397 4.660 -0.000 0.000 0.311 137 W C 0.602 177.319 176.519 0.329 0.000 1.087 137 W CA 0.041 57.534 57.345 0.246 0.000 1.209 137 W CB 1.920 31.514 29.460 0.224 0.000 1.273 137 W HN 0.831 nan 8.180 nan 0.000 0.482 138 G N 2.285 111.447 108.800 0.603 0.000 2.348 138 G HA2 0.258 4.218 3.960 -0.000 0.000 0.296 138 G HA3 0.258 4.218 3.960 -0.000 0.000 0.296 138 G C -1.512 173.604 174.900 0.360 0.000 1.258 138 G CA -1.019 44.372 45.100 0.484 0.000 0.868 138 G HN 0.448 nan 8.290 nan 0.000 0.488 139 N N -1.057 117.719 118.700 0.127 0.000 2.362 139 N HA 0.774 5.514 4.740 -0.000 0.000 0.299 139 N C -0.336 174.956 175.510 -0.362 0.000 1.170 139 N CA -0.176 52.751 53.050 -0.205 0.000 0.825 139 N CB 2.084 40.472 38.487 -0.164 0.000 1.299 139 N HN 1.484 nan 8.380 nan 0.000 0.502 140 V N -3.673 115.781 119.914 -0.767 0.000 3.202 140 V HA 0.783 4.903 4.120 -0.000 0.000 0.306 140 V C -1.040 174.651 176.094 -0.673 0.000 1.283 140 V CA -0.895 60.975 62.300 -0.717 0.000 1.065 140 V CB 1.619 32.842 31.823 -1.000 0.000 1.079 140 V HN 0.425 nan 8.190 nan 0.000 0.448 141 V N 1.407 121.097 119.914 -0.374 0.000 2.525 141 V HA 0.652 4.772 4.120 -0.000 0.000 0.299 141 V C -0.448 175.645 176.094 -0.001 0.000 1.034 141 V CA -0.483 61.728 62.300 -0.148 0.000 0.863 141 V CB 1.863 33.694 31.823 0.013 0.000 0.999 141 V HN 0.946 nan 8.190 nan 0.000 0.423 142 R N 4.010 124.573 120.500 0.104 0.000 2.472 142 R HA 0.220 4.560 4.340 -0.000 0.000 0.294 142 R C -0.547 175.887 176.300 0.224 0.000 1.243 142 R CA -0.498 55.713 56.100 0.186 0.000 1.023 142 R CB 1.368 31.794 30.300 0.209 0.000 1.157 142 R HN 0.785 nan 8.270 nan 0.000 0.530 143 W N 2.891 124.222 121.300 0.052 0.000 2.571 143 W HA -0.148 4.512 4.660 -0.000 0.000 0.334 143 W C -0.038 176.521 176.519 0.067 0.000 1.141 143 W CA 1.312 58.691 57.345 0.056 0.000 1.299 143 W CB 0.627 30.115 29.460 0.048 0.000 1.154 143 W HN 0.418 nan 8.180 nan 0.000 0.563 144 E N 3.922 123.904 120.200 -0.362 0.000 2.308 144 E HA 0.175 4.525 4.350 -0.000 0.000 0.275 144 E C 0.722 177.163 176.600 -0.264 0.000 0.890 144 E CA -0.534 55.761 56.400 -0.173 0.000 0.754 144 E CB 1.401 31.032 29.700 -0.115 0.000 1.207 144 E HN 0.207 nan 8.360 nan 0.000 0.426 145 M N 1.460 121.023 119.600 -0.061 0.000 2.102 145 M HA 0.166 4.646 4.480 -0.000 0.000 0.259 145 M C 0.488 176.771 176.300 -0.028 0.000 1.083 145 M CA 1.360 56.651 55.300 -0.015 0.000 1.141 145 M CB -0.661 31.980 32.600 0.068 0.000 1.318 145 M HN 0.315 nan 8.290 nan 0.000 0.421 146 R N 0.840 121.339 120.500 -0.002 0.000 2.308 146 R HA 0.281 4.621 4.340 -0.000 0.000 0.305 146 R C -0.475 175.833 176.300 0.013 0.000 1.053 146 R CA -0.091 56.015 56.100 0.010 0.000 0.957 146 R CB 0.493 30.811 30.300 0.031 0.000 1.022 146 R HN 0.128 nan 8.270 nan 0.000 0.461 147 T N 3.762 118.335 114.554 0.033 0.000 2.729 147 T HA 0.193 4.543 4.350 -0.000 0.000 0.296 147 T C 0.120 174.901 174.700 0.135 0.000 0.928 147 T CA -0.188 61.961 62.100 0.082 0.000 1.045 147 T CB 0.376 69.352 68.868 0.181 0.000 0.902 147 T HN 0.380 nan 8.240 nan 0.000 0.500 148 R N 4.327 124.879 120.500 0.086 0.000 2.576 148 R HA 0.304 4.644 4.340 -0.000 0.000 0.283 148 R C -3.006 173.317 176.300 0.038 0.000 1.493 148 R CA -2.021 54.147 56.100 0.113 0.000 1.170 148 R CB 0.883 31.258 30.300 0.124 0.000 1.189 148 R HN 0.308 nan 8.270 nan 0.000 0.542 149 P HA -0.133 nan 4.420 nan 0.000 0.260 149 P C -0.517 176.615 177.300 -0.281 0.000 1.147 149 P CA 1.047 63.857 63.100 -0.483 0.000 0.758 149 P CB 0.004 31.294 31.700 -0.683 0.000 0.744 150 F N -0.517 119.277 119.950 -0.260 0.000 2.778 150 F HA -0.310 4.217 4.527 -0.000 0.000 0.399 150 F C 1.165 177.002 175.800 0.061 0.000 0.604 150 F CA 0.498 58.362 58.000 -0.227 0.000 1.106 150 F CB -1.675 37.177 39.000 -0.247 0.000 1.643 150 F HN 0.313 nan 8.300 nan 0.000 0.290 151 L N -1.891 119.427 121.223 0.158 0.000 2.641 151 L HA 0.260 4.599 4.340 -0.000 0.000 0.207 151 L C 0.980 177.872 176.870 0.036 0.000 1.049 151 L CA 0.254 55.132 54.840 0.064 0.000 0.866 151 L CB 0.386 42.416 42.059 -0.049 0.000 1.264 151 L HN -0.063 nan 8.230 nan 0.000 0.483 152 R N 1.188 121.715 120.500 0.044 0.000 2.467 152 R HA 0.400 4.740 4.340 -0.000 0.000 0.299 152 R C -1.339 174.971 176.300 0.017 0.000 1.120 152 R CA 0.013 56.128 56.100 0.025 0.000 0.940 152 R CB 1.663 31.987 30.300 0.041 0.000 1.161 152 R HN 0.144 nan 8.270 nan 0.000 0.506 153 T N -2.068 112.500 114.554 0.023 0.000 2.894 153 T HA 0.238 4.587 4.350 -0.000 0.000 0.309 153 T C 0.684 175.390 174.700 0.010 0.000 1.208 153 T CA -0.742 61.375 62.100 0.027 0.000 1.016 153 T CB 1.931 70.896 68.868 0.160 0.000 1.192 153 T HN 0.131 nan 8.240 nan 0.000 0.491 154 S N 0.326 115.949 115.700 -0.128 0.000 2.371 154 S HA 0.028 4.498 4.470 -0.000 0.000 0.224 154 S C 0.681 175.272 174.600 -0.016 0.000 1.029 154 S CA 0.836 58.915 58.200 -0.202 0.000 0.978 154 S CB -0.226 62.587 63.200 -0.645 0.000 0.833 154 S HN 0.815 nan 8.310 nan 0.000 0.466 155 E N 0.043 120.237 120.200 -0.009 0.000 2.183 155 E HA 0.499 4.848 4.350 -0.000 0.000 0.271 155 E C -1.324 175.253 176.600 -0.039 0.000 0.919 155 E CA -0.757 55.597 56.400 -0.076 0.000 0.781 155 E CB 1.061 30.720 29.700 -0.070 0.000 1.140 155 E HN 0.280 nan 8.360 nan 0.000 0.402 156 F N 1.759 121.402 119.950 -0.511 0.000 2.645 156 F HA 0.514 5.040 4.527 -0.000 0.000 0.310 156 F C -1.720 173.352 175.800 -1.213 0.000 1.102 156 F CA -1.258 56.034 58.000 -1.180 0.000 0.952 156 F CB 0.831 39.191 39.000 -1.067 0.000 1.326 156 F HN 0.237 nan 8.300 nan 0.000 0.456 157 L N 2.670 122.944 121.223 -1.581 0.000 2.379 157 L HA 0.498 4.838 4.340 -0.000 0.000 0.269 157 L C -0.612 176.142 176.870 -0.194 0.000 1.084 157 L CA -0.428 54.034 54.840 -0.630 0.000 0.802 157 L CB 1.385 43.222 42.059 -0.370 0.000 1.175 157 L HN 0.933 nan 8.230 nan 0.000 0.448 158 W N 1.430 122.809 121.300 0.132 0.000 2.669 158 W HA 0.346 5.006 4.660 -0.000 0.000 0.450 158 W C -2.273 174.522 176.519 0.460 0.000 0.979 158 W CA -0.817 56.782 57.345 0.424 0.000 1.254 158 W CB 1.003 30.604 29.460 0.235 0.000 1.432 158 W HN 0.508 nan 8.180 nan 0.000 0.625 159 Q N 2.191 121.913 119.800 -0.130 0.000 2.271 159 Q HA 0.394 4.734 4.340 -0.000 0.000 0.268 159 Q C -1.368 173.916 176.000 -1.194 0.000 1.021 159 Q CA -0.191 55.134 55.803 -0.796 0.000 0.802 159 Q CB 2.421 30.388 28.738 -1.286 0.000 1.282 159 Q HN 0.543 nan 8.270 nan 0.000 0.431 160 E N 2.200 121.662 120.200 -1.231 0.000 2.191 160 E HA 0.715 5.065 4.350 -0.000 0.000 0.263 160 E C -0.584 175.361 176.600 -1.092 0.000 0.881 160 E CA -1.131 54.511 56.400 -1.262 0.000 0.757 160 E CB 1.602 30.589 29.700 -1.187 0.000 1.147 160 E HN 0.640 nan 8.360 nan 0.000 0.414 161 G N 2.971 110.822 108.800 -1.581 0.000 2.371 161 G HA2 0.392 4.352 3.960 -0.000 0.000 0.326 161 G HA3 0.392 4.352 3.960 -0.000 0.000 0.326 161 G C -0.795 172.876 174.900 -2.048 0.000 1.127 161 G CA -0.396 43.349 45.100 -2.258 0.000 0.885 161 G HN 0.581 nan 8.290 nan 0.000 0.477 162 H N 0.358 118.852 119.070 -0.961 0.000 2.667 162 H HA 0.553 5.109 4.556 -0.000 0.000 0.353 162 H C -0.428 174.946 175.328 0.078 0.000 1.072 162 H CA -0.417 55.358 56.048 -0.456 0.000 1.214 162 H CB 2.434 31.867 29.762 -0.548 0.000 1.600 162 H HN 0.723 nan 8.280 nan 0.000 0.527 163 T N -0.282 114.499 114.554 0.378 0.000 2.903 163 T HA 0.787 5.137 4.350 -0.000 0.000 0.299 163 T C -0.756 173.901 174.700 -0.072 0.000 1.093 163 T CA -1.037 61.216 62.100 0.255 0.000 1.002 163 T CB 2.281 71.359 68.868 0.349 0.000 1.127 163 T HN 0.664 nan 8.240 nan 0.000 0.488 164 A N 2.122 124.538 122.820 -0.673 0.000 2.356 164 A HA 0.792 5.112 4.320 -0.000 0.000 0.310 164 A C -0.796 176.332 177.584 -0.759 0.000 1.075 164 A CA -0.790 50.791 52.037 -0.760 0.000 0.746 164 A CB 0.979 19.171 19.000 -1.347 0.000 1.221 164 A HN 0.952 nan 8.150 nan 0.000 0.443 165 H N 0.906 119.892 119.070 -0.140 0.000 2.894 165 H HA 0.591 5.147 4.556 -0.000 0.000 0.368 165 H C 0.931 176.191 175.328 -0.113 0.000 1.181 165 H CA -0.114 55.872 56.048 -0.104 0.000 1.146 165 H CB 2.396 32.161 29.762 0.005 0.000 1.839 165 H HN 0.704 nan 8.280 nan 0.000 0.557 166 A N 1.356 124.130 122.820 -0.076 0.000 1.874 166 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 166 A C 1.180 178.886 177.584 0.204 0.000 1.189 166 A CA 1.594 53.536 52.037 -0.160 0.000 0.615 166 A CB -0.373 18.511 19.000 -0.192 0.000 0.830 166 A HN 0.697 nan 8.150 nan 0.000 0.443 167 T N -4.330 110.286 114.554 0.103 0.000 2.952 167 T HA 0.476 4.826 4.350 -0.000 0.000 0.286 167 T C 0.727 175.286 174.700 -0.235 0.000 1.024 167 T CA -0.338 61.749 62.100 -0.021 0.000 1.029 167 T CB 1.804 70.658 68.868 -0.023 0.000 1.094 167 T HN 0.283 nan 8.240 nan 0.000 0.515 168 R N 0.058 120.253 120.500 -0.508 0.000 2.090 168 R HA -0.072 4.268 4.340 -0.000 0.000 0.228 168 R C 1.669 177.815 176.300 -0.256 0.000 1.110 168 R CA 1.353 57.149 56.100 -0.507 0.000 0.973 168 R CB -0.239 29.832 30.300 -0.382 0.000 0.869 168 R HN 0.750 nan 8.270 nan 0.000 0.440 169 E N 0.769 120.853 120.200 -0.193 0.000 2.031 169 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 169 E C 1.721 178.214 176.600 -0.177 0.000 0.994 169 E CA 1.578 57.883 56.400 -0.160 0.000 0.800 169 E CB -0.243 29.393 29.700 -0.107 0.000 0.752 169 E HN 0.407 nan 8.360 nan 0.000 0.447 170 E N 0.036 120.142 120.200 -0.157 0.000 2.130 170 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 170 E C 1.876 178.196 176.600 -0.467 0.000 0.998 170 E CA 1.161 57.439 56.400 -0.204 0.000 0.806 170 E CB -0.099 29.559 29.700 -0.071 0.000 0.738 170 E HN 0.266 nan 8.360 nan 0.000 0.459 171 A N 0.982 123.540 122.820 -0.437 0.000 1.872 171 A HA -0.182 4.138 4.320 -0.000 0.000 0.214 171 A C 1.899 179.348 177.584 -0.226 0.000 1.187 171 A CA 1.425 53.201 52.037 -0.435 0.000 0.614 171 A CB -0.406 18.665 19.000 0.118 0.000 0.826 171 A HN 0.279 nan 8.150 nan 0.000 0.442 172 E N -0.121 119.918 120.200 -0.268 0.000 2.153 172 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 172 E C 1.904 178.421 176.600 -0.138 0.000 0.988 172 E CA 1.192 57.455 56.400 -0.228 0.000 0.811 172 E CB -0.170 29.364 29.700 -0.277 0.000 0.746 172 E HN 0.726 nan 8.360 nan 0.000 0.466 173 E N 0.749 120.847 120.200 -0.170 0.000 2.072 173 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 173 E C 2.046 178.563 176.600 -0.139 0.000 0.985 173 E CA 0.969 57.283 56.400 -0.144 0.000 0.801 173 E CB 0.014 29.632 29.700 -0.136 0.000 0.750 173 E HN 0.099 nan 8.360 nan 0.000 0.452 174 E N 1.057 121.159 120.200 -0.164 0.000 2.058 174 E HA -0.173 4.176 4.350 -0.000 0.000 0.194 174 E C 2.017 178.536 176.600 -0.136 0.000 0.997 174 E CA 1.162 57.495 56.400 -0.111 0.000 0.801 174 E CB -0.259 29.418 29.700 -0.038 0.000 0.746 174 E HN 0.018 nan 8.360 nan 0.000 0.450 175 V N 1.167 121.048 119.914 -0.054 0.000 2.252 175 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 175 V C 2.561 178.606 176.094 -0.082 0.000 1.056 175 V CA 2.339 64.634 62.300 -0.007 0.000 1.022 175 V CB -0.571 31.333 31.823 0.135 0.000 0.641 175 V HN 0.270 nan 8.190 nan 0.000 0.445 176 R N -0.454 119.999 120.500 -0.079 0.000 2.115 176 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 176 R C 2.359 178.567 176.300 -0.154 0.000 1.100 176 R CA 1.185 57.224 56.100 -0.102 0.000 0.980 176 R CB -0.726 29.483 30.300 -0.150 0.000 0.875 176 R HN 0.520 nan 8.270 nan 0.000 0.445 177 R N 0.320 120.709 120.500 -0.185 0.000 2.091 177 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 177 R C 1.826 177.931 176.300 -0.325 0.000 1.136 177 R CA 1.528 57.507 56.100 -0.202 0.000 0.959 177 R CB -0.005 30.195 30.300 -0.167 0.000 0.856 177 R HN -0.008 nan 8.270 nan 0.000 0.437 178 M N 0.310 119.592 119.600 -0.529 0.000 2.200 178 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 178 M C 2.182 178.033 176.300 -0.749 0.000 1.066 178 M CA 0.975 55.743 55.300 -0.886 0.000 1.127 178 M CB -1.111 30.536 32.600 -1.588 0.000 1.379 178 M HN 0.202 nan 8.290 nan 0.000 0.420 179 L N 0.084 121.072 121.223 -0.390 0.000 2.046 179 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 179 L C 2.407 179.250 176.870 -0.044 0.000 1.077 179 L CA 1.613 56.386 54.840 -0.112 0.000 0.747 179 L CB -0.733 41.375 42.059 0.082 0.000 0.896 179 L HN 0.218 nan 8.230 nan 0.000 0.432 180 S N -0.499 115.150 115.700 -0.084 0.000 2.383 180 S HA -0.160 4.309 4.470 -0.000 0.000 0.229 180 S C 1.962 176.541 174.600 -0.036 0.000 1.030 180 S CA 1.698 59.880 58.200 -0.030 0.000 1.002 180 S CB -0.414 62.754 63.200 -0.055 0.000 0.829 180 S HN 0.447 nan 8.310 nan 0.000 0.467 181 I N 0.091 120.574 120.570 -0.146 0.000 2.226 181 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 181 I C 1.958 178.083 176.117 0.014 0.000 1.100 181 I CA 1.407 62.633 61.300 -0.123 0.000 1.374 181 I CB -0.356 37.505 38.000 -0.232 0.000 1.057 181 I HN 0.378 nan 8.210 nan 0.000 0.413 182 Y N 0.416 120.704 120.300 -0.021 0.000 2.145 182 Y HA -0.304 4.246 4.550 -0.000 0.000 0.286 182 Y C 2.735 178.684 175.900 0.082 0.000 1.145 182 Y CA 0.524 58.633 58.100 0.015 0.000 1.148 182 Y CB -0.374 38.116 38.460 0.051 0.000 0.981 182 Y HN 0.188 nan 8.280 nan 0.000 0.507 183 A N 0.573 123.547 122.820 0.257 0.000 1.883 183 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 183 A C 2.161 179.865 177.584 0.199 0.000 1.186 183 A CA 1.927 54.095 52.037 0.219 0.000 0.624 183 A CB -0.806 18.296 19.000 0.170 0.000 0.822 183 A HN 0.438 nan 8.150 nan 0.000 0.444 184 R N -0.839 119.751 120.500 0.150 0.000 2.096 184 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 184 R C 2.034 178.477 176.300 0.239 0.000 1.127 184 R CA 1.617 57.809 56.100 0.153 0.000 0.968 184 R CB -0.395 29.967 30.300 0.103 0.000 0.861 184 R HN 0.458 nan 8.270 nan 0.000 0.440 185 L N 0.586 121.919 121.223 0.184 0.000 1.994 185 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 185 L C 2.286 179.394 176.870 0.397 0.000 1.071 185 L CA 2.185 57.124 54.840 0.165 0.000 0.745 185 L CB -0.732 41.276 42.059 -0.085 0.000 0.892 185 L HN 0.231 nan 8.230 nan 0.000 0.431 186 A N -0.189 122.896 122.820 0.442 0.000 1.851 186 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 186 A C 2.394 180.212 177.584 0.390 0.000 1.195 186 A CA 2.231 54.584 52.037 0.527 0.000 0.622 186 A CB -0.644 18.613 19.000 0.429 0.000 0.831 186 A HN 0.521 nan 8.150 nan 0.000 0.444 187 R N -0.540 120.132 120.500 0.286 0.000 2.070 187 R HA -0.088 4.252 4.340 -0.000 0.000 0.227 187 R C 2.192 178.552 176.300 0.099 0.000 1.147 187 R CA 1.669 57.851 56.100 0.137 0.000 0.924 187 R CB -0.467 29.855 30.300 0.036 0.000 0.827 187 R HN 0.652 nan 8.270 nan 0.000 0.431 188 E N -0.855 119.415 120.200 0.117 0.000 2.338 188 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 188 E C 1.072 177.593 176.600 -0.132 0.000 1.007 188 E CA 0.994 57.382 56.400 -0.019 0.000 0.849 188 E CB 0.208 29.844 29.700 -0.106 0.000 0.774 188 E HN 0.426 nan 8.360 nan 0.000 0.506 189 Y N -1.247 119.148 120.300 0.160 0.000 2.638 189 Y HA 0.307 4.857 4.550 -0.000 0.000 0.275 189 Y C 1.936 178.012 175.900 0.294 0.000 1.122 189 Y CA 0.411 58.605 58.100 0.157 0.000 1.266 189 Y CB 0.405 38.918 38.460 0.087 0.000 1.317 189 Y HN -0.036 nan 8.280 nan 0.000 0.501 190 A N 0.009 123.137 122.820 0.514 0.000 2.348 190 A HA 0.589 4.909 4.320 -0.000 0.000 0.224 190 A C 1.491 179.334 177.584 0.432 0.000 1.227 190 A CA 0.427 52.730 52.037 0.443 0.000 0.885 190 A CB -0.699 18.550 19.000 0.416 0.000 0.933 190 A HN 0.525 nan 8.150 nan 0.000 0.506 191 A N -0.682 122.378 122.820 0.399 0.000 2.783 191 A HA -0.182 4.138 4.320 -0.000 0.000 0.292 191 A C 0.117 178.023 177.584 0.536 0.000 1.495 191 A CA 1.206 53.411 52.037 0.280 0.000 0.787 191 A CB -2.511 16.393 19.000 -0.160 0.000 1.017 191 A HN 0.573 nan 8.150 nan 0.000 0.516 192 I N 1.427 122.256 120.570 0.431 0.000 2.354 192 I HA 0.319 4.488 4.170 -0.000 0.000 0.286 192 I C -1.942 174.381 176.117 0.342 0.000 1.007 192 I CA -2.348 59.107 61.300 0.259 0.000 1.167 192 I CB 1.755 39.787 38.000 0.053 0.000 1.320 192 I HN 0.148 nan 8.210 nan 0.000 0.458 193 P HA 0.211 nan 4.420 nan 0.000 0.275 193 P C -0.781 176.645 177.300 0.208 0.000 1.228 193 P CA -0.049 63.226 63.100 0.293 0.000 0.786 193 P CB 1.697 33.414 31.700 0.028 0.000 0.927 194 V N 0.117 120.158 119.914 0.212 0.000 3.181 194 V HA 0.630 4.750 4.120 -0.000 0.000 0.308 194 V C -0.636 175.527 176.094 0.115 0.000 1.214 194 V CA -1.190 61.211 62.300 0.168 0.000 1.053 194 V CB 2.049 33.979 31.823 0.179 0.000 1.069 194 V HN 0.306 nan 8.190 nan 0.000 0.441 195 I N 1.149 121.751 120.570 0.053 0.000 2.406 195 I HA 0.506 4.676 4.170 -0.000 0.000 0.290 195 I C -0.202 175.877 176.117 -0.064 0.000 0.999 195 I CA -0.333 60.943 61.300 -0.039 0.000 1.124 195 I CB 1.859 39.754 38.000 -0.175 0.000 1.289 195 I HN 0.748 nan 8.210 nan 0.000 0.441 196 E N 4.559 124.719 120.200 -0.066 0.000 2.216 196 E HA 0.721 5.071 4.350 -0.000 0.000 0.279 196 E C 0.000 176.163 176.600 -0.729 0.000 0.997 196 E CA -0.546 55.766 56.400 -0.146 0.000 0.817 196 E CB 2.111 31.932 29.700 0.203 0.000 1.096 196 E HN 0.832 nan 8.360 nan 0.000 0.393 197 G N 1.526 109.631 108.800 -1.159 0.000 2.322 197 G HA2 0.239 4.199 3.960 -0.000 0.000 0.295 197 G HA3 0.239 4.199 3.960 -0.000 0.000 0.295 197 G C -1.685 172.724 174.900 -0.820 0.000 1.369 197 G CA -0.924 43.226 45.100 -1.585 0.000 0.821 197 G HN 0.204 nan 8.290 nan 0.000 0.536 198 L N 0.777 121.715 121.223 -0.476 0.000 2.375 198 L HA 0.513 4.853 4.340 -0.000 0.000 0.271 198 L C 0.591 177.390 176.870 -0.117 0.000 1.107 198 L CA -0.522 54.240 54.840 -0.131 0.000 0.806 198 L CB 1.316 43.359 42.059 -0.025 0.000 1.146 198 L HN 0.444 nan 8.230 nan 0.000 0.447 199 K N 0.775 121.177 120.400 0.004 0.000 2.098 199 K HA 0.325 4.645 4.320 -0.000 0.000 0.257 199 K C 0.176 176.780 176.600 0.007 0.000 0.999 199 K CA -0.360 55.927 56.287 -0.000 0.000 0.924 199 K CB 1.089 33.649 32.500 0.100 0.000 1.028 199 K HN 0.757 nan 8.250 nan 0.000 0.466 200 T N -1.787 112.746 114.554 -0.034 0.000 2.849 200 T HA 0.084 4.434 4.350 -0.000 0.000 0.284 200 T C 1.300 176.060 174.700 0.101 0.000 1.004 200 T CA -0.517 61.596 62.100 0.022 0.000 1.021 200 T CB 0.944 69.786 68.868 -0.042 0.000 1.013 200 T HN 0.462 nan 8.240 nan 0.000 0.527 201 E N 0.653 120.942 120.200 0.149 0.000 2.114 201 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 201 E C 2.058 178.723 176.600 0.108 0.000 1.008 201 E CA 1.823 58.307 56.400 0.141 0.000 0.810 201 E CB -0.263 29.520 29.700 0.137 0.000 0.739 201 E HN 0.830 nan 8.360 nan 0.000 0.456 202 K N 0.035 120.488 120.400 0.088 0.000 2.147 202 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 202 K C 1.029 177.671 176.600 0.070 0.000 1.049 202 K CA 1.433 57.761 56.287 0.070 0.000 0.936 202 K CB 0.104 32.637 32.500 0.055 0.000 0.722 202 K HN 0.009 nan 8.250 nan 0.000 0.446 203 E N 1.307 121.549 120.200 0.070 0.000 2.463 203 E HA -0.002 4.347 4.350 -0.000 0.000 0.193 203 E C -0.213 176.470 176.600 0.139 0.000 1.041 203 E CA 0.135 56.585 56.400 0.083 0.000 0.879 203 E CB 0.550 30.275 29.700 0.041 0.000 0.997 203 E HN 0.464 nan 8.360 nan 0.000 0.478 204 K N -0.062 120.434 120.400 0.160 0.000 2.120 204 K HA 0.154 4.474 4.320 -0.000 0.000 0.245 204 K C 0.089 176.836 176.600 0.244 0.000 1.024 204 K CA -0.689 55.741 56.287 0.237 0.000 0.906 204 K CB 0.708 33.357 32.500 0.248 0.000 1.051 204 K HN -0.252 nan 8.250 nan 0.000 0.491 205 F N 1.222 121.228 119.950 0.094 0.000 2.518 205 F HA 0.233 4.760 4.527 -0.000 0.000 0.359 205 F C 0.003 175.796 175.800 -0.012 0.000 1.118 205 F CA -0.302 57.664 58.000 -0.056 0.000 1.287 205 F CB 0.430 39.096 39.000 -0.557 0.000 1.132 205 F HN 0.727 nan 8.300 nan 0.000 0.587 206 A N 4.200 126.656 122.820 -0.608 0.000 2.488 206 A HA 0.454 4.773 4.320 -0.000 0.000 0.249 206 A C 1.207 178.538 177.584 -0.422 0.000 1.083 206 A CA 0.417 52.194 52.037 -0.433 0.000 0.768 206 A CB -0.788 17.975 19.000 -0.394 0.000 1.017 206 A HN 1.998 nan 8.150 nan 0.000 0.496 207 G N 0.821 109.521 108.800 -0.167 0.000 2.225 207 G HA2 0.122 4.082 3.960 -0.000 0.000 0.254 207 G HA3 0.122 4.082 3.960 -0.000 0.000 0.254 207 G C 0.598 175.563 174.900 0.108 0.000 0.988 207 G CA 0.482 45.528 45.100 -0.091 0.000 0.625 207 G HN 2.161 nan 8.290 nan 0.000 0.527 208 A N -0.107 122.813 122.820 0.168 0.000 2.302 208 A HA 0.811 5.131 4.320 -0.000 0.000 0.285 208 A C 1.699 179.355 177.584 0.119 0.000 1.105 208 A CA 0.671 52.835 52.037 0.213 0.000 0.816 208 A CB 1.348 20.550 19.000 0.337 0.000 1.067 208 A HN 1.586 nan 8.150 nan 0.000 0.489 209 V N 0.211 120.150 119.914 0.043 0.000 2.446 209 V HA 0.217 4.337 4.120 -0.000 0.000 0.244 209 V C 0.359 176.632 176.094 0.298 0.000 1.039 209 V CA 1.693 64.061 62.300 0.113 0.000 1.045 209 V CB -1.021 30.855 31.823 0.088 0.000 0.681 209 V HN 1.309 nan 8.190 nan 0.000 0.459 210 Y N -1.456 119.027 120.300 0.305 0.000 2.581 210 Y HA 0.818 5.368 4.550 -0.000 0.000 0.337 210 Y C -0.954 175.162 175.900 0.360 0.000 1.108 210 Y CA -1.360 56.923 58.100 0.305 0.000 1.033 210 Y CB 0.839 39.474 38.460 0.291 0.000 1.318 210 Y HN -0.136 nan 8.280 nan 0.000 0.459 211 T N 2.831 117.763 114.554 0.630 0.000 2.812 211 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 211 T C -0.200 174.741 174.700 0.403 0.000 0.990 211 T CA -0.532 61.904 62.100 0.561 0.000 0.960 211 T CB 1.174 70.379 68.868 0.561 0.000 0.948 211 T HN 0.920 nan 8.240 nan 0.000 0.438 212 T N 0.078 114.836 114.554 0.340 0.000 2.927 212 T HA 0.825 5.175 4.350 -0.000 0.000 0.281 212 T C -0.031 174.753 174.700 0.141 0.000 0.998 212 T CA -0.679 61.574 62.100 0.255 0.000 1.019 212 T CB 1.910 71.009 68.868 0.386 0.000 1.061 212 T HN 0.604 nan 8.240 nan 0.000 0.518 213 T N -0.117 114.478 114.554 0.068 0.000 2.749 213 T HA 0.536 4.886 4.350 -0.000 0.000 0.310 213 T C -1.770 172.958 174.700 0.047 0.000 1.496 213 T CA -0.970 61.173 62.100 0.071 0.000 1.006 213 T CB 0.995 69.897 68.868 0.057 0.000 1.457 213 T HN 0.995 nan 8.240 nan 0.000 0.497 214 I N 1.106 121.735 120.570 0.099 0.000 2.439 214 I HA 0.683 4.853 4.170 -0.000 0.000 0.283 214 I C -0.392 175.790 176.117 0.109 0.000 1.023 214 I CA -0.826 60.538 61.300 0.107 0.000 1.100 214 I CB 1.695 39.802 38.000 0.179 0.000 1.238 214 I HN 0.333 nan 8.210 nan 0.000 0.445 215 E N 5.311 125.559 120.200 0.081 0.000 2.197 215 E HA 0.690 5.040 4.350 -0.000 0.000 0.281 215 E C -0.481 176.241 176.600 0.203 0.000 0.995 215 E CA -0.517 55.963 56.400 0.133 0.000 0.808 215 E CB 2.480 32.244 29.700 0.106 0.000 1.093 215 E HN 0.819 nan 8.360 nan 0.000 0.394 216 A N 2.834 125.773 122.820 0.198 0.000 2.354 216 A HA 0.651 4.971 4.320 -0.000 0.000 0.321 216 A C -1.077 176.579 177.584 0.120 0.000 1.125 216 A CA -0.703 51.432 52.037 0.164 0.000 0.799 216 A CB 1.024 20.059 19.000 0.058 0.000 1.293 216 A HN 0.435 nan 8.150 nan 0.000 0.452 217 L N 2.022 123.259 121.223 0.023 0.000 2.313 217 L HA 0.570 4.910 4.340 -0.000 0.000 0.283 217 L C -0.490 176.250 176.870 -0.218 0.000 1.013 217 L CA -0.370 54.355 54.840 -0.191 0.000 0.816 217 L CB 1.345 43.221 42.059 -0.304 0.000 1.236 217 L HN 0.679 nan 8.230 nan 0.000 0.419 218 M N 3.397 122.856 119.600 -0.234 0.000 2.291 218 M HA 0.266 4.746 4.480 -0.000 0.000 0.324 218 M C 1.195 177.137 176.300 -0.597 0.000 1.148 218 M CA -0.107 55.014 55.300 -0.298 0.000 1.104 218 M CB 0.788 33.345 32.600 -0.072 0.000 1.483 218 M HN 0.515 nan 8.290 nan 0.000 0.467 219 K N 0.871 120.811 120.400 -0.766 0.000 2.442 219 K HA -0.181 4.139 4.320 -0.000 0.000 0.200 219 K C 0.528 176.594 176.600 -0.889 0.000 1.045 219 K CA 1.352 56.976 56.287 -1.106 0.000 0.937 219 K CB -0.159 31.936 32.500 -0.674 0.000 0.757 219 K HN 0.626 nan 8.250 nan 0.000 0.474 220 D N -1.166 118.598 120.400 -1.060 0.000 2.342 220 D HA 0.035 4.675 4.640 -0.000 0.000 0.221 220 D C 0.989 177.010 176.300 -0.464 0.000 1.101 220 D CA 0.545 53.956 54.000 -0.982 0.000 0.837 220 D CB 0.255 40.177 40.800 -1.463 0.000 0.938 220 D HN 0.188 nan 8.370 nan 0.000 0.508 221 G N 0.377 108.983 108.800 -0.322 0.000 2.179 221 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 221 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 221 G C 0.183 174.909 174.900 -0.289 0.000 0.977 221 G CA 0.251 45.203 45.100 -0.248 0.000 0.641 221 G HN 0.458 nan 8.290 nan 0.000 0.533 222 K N 0.526 120.749 120.400 -0.294 0.000 2.110 222 K HA 0.718 5.038 4.320 -0.000 0.000 0.263 222 K C 0.547 177.029 176.600 -0.196 0.000 0.975 222 K CA 0.001 56.119 56.287 -0.281 0.000 0.895 222 K CB 1.716 33.951 32.500 -0.443 0.000 1.060 222 K HN 0.404 nan 8.250 nan 0.000 0.448 223 A N 2.011 124.739 122.820 -0.153 0.000 2.286 223 A HA 0.583 4.903 4.320 -0.000 0.000 0.286 223 A C -1.109 176.535 177.584 0.100 0.000 1.097 223 A CA -0.446 51.569 52.037 -0.036 0.000 0.821 223 A CB 0.476 19.530 19.000 0.090 0.000 1.076 223 A HN 0.513 nan 8.150 nan 0.000 0.490 224 L N 0.280 121.577 121.223 0.123 0.000 2.516 224 L HA 0.327 4.667 4.340 -0.000 0.000 0.267 224 L C -0.294 176.648 176.870 0.120 0.000 0.957 224 L CA -0.137 54.785 54.840 0.135 0.000 0.860 224 L CB 2.014 44.132 42.059 0.098 0.000 1.265 224 L HN 0.857 nan 8.230 nan 0.000 0.403 225 Q N 3.694 123.568 119.800 0.124 0.000 2.281 225 Q HA 0.410 4.750 4.340 -0.000 0.000 0.267 225 Q C 0.355 176.436 176.000 0.135 0.000 1.053 225 Q CA 0.656 56.533 55.803 0.124 0.000 0.905 225 Q CB 1.478 30.291 28.738 0.124 0.000 1.195 225 Q HN 0.895 nan 8.270 nan 0.000 0.398 226 A N 3.698 126.610 122.820 0.153 0.000 2.081 226 A HA 0.372 4.692 4.320 -0.000 0.000 0.214 226 A C 0.702 178.398 177.584 0.187 0.000 1.158 226 A CA 0.920 53.093 52.037 0.227 0.000 0.724 226 A CB 0.320 19.484 19.000 0.273 0.000 0.826 226 A HN 0.802 nan 8.150 nan 0.000 0.463 227 G N -2.651 106.204 108.800 0.091 0.000 2.579 227 G HA2 0.479 4.439 3.960 -0.000 0.000 0.292 227 G HA3 0.479 4.439 3.960 -0.000 0.000 0.292 227 G C -1.185 173.760 174.900 0.075 0.000 1.484 227 G CA 0.357 45.401 45.100 -0.093 0.000 0.813 227 G HN 0.363 nan 8.290 nan 0.000 0.515 228 T N -1.206 113.400 114.554 0.087 0.000 2.916 228 T HA 0.729 5.079 4.350 -0.000 0.000 0.305 228 T C -1.234 173.462 174.700 -0.006 0.000 1.119 228 T CA -0.295 61.840 62.100 0.058 0.000 1.008 228 T CB 1.830 70.708 68.868 0.017 0.000 1.129 228 T HN 1.221 nan 8.240 nan 0.000 0.480 229 S N 2.780 118.381 115.700 -0.164 0.000 2.677 229 S HA 0.542 5.012 4.470 -0.000 0.000 0.283 229 S C -1.470 173.015 174.600 -0.191 0.000 1.159 229 S CA -0.717 57.404 58.200 -0.131 0.000 1.001 229 S CB 0.366 63.576 63.200 0.017 0.000 1.032 229 S HN 0.726 nan 8.310 nan 0.000 0.487 230 H N 2.876 122.045 119.070 0.166 0.000 2.529 230 H HA 0.326 4.882 4.556 -0.000 0.000 0.348 230 H C -1.191 174.227 175.328 0.149 0.000 1.152 230 H CA -0.466 55.675 56.048 0.155 0.000 1.202 230 H CB 1.155 30.962 29.762 0.075 0.000 1.562 230 H HN 0.669 nan 8.280 nan 0.000 0.515 231 Y N 2.740 123.029 120.300 -0.019 0.000 2.353 231 Y HA 0.203 4.753 4.550 -0.000 0.000 0.340 231 Y C 0.072 175.947 175.900 -0.042 0.000 0.972 231 Y CA -0.869 57.108 58.100 -0.205 0.000 1.157 231 Y CB 0.305 38.239 38.460 -0.878 0.000 1.157 231 Y HN 0.545 nan 8.280 nan 0.000 0.495 232 L N 5.984 127.043 121.223 -0.272 0.000 2.592 232 L HA 0.253 4.593 4.340 -0.000 0.000 0.227 232 L C 1.622 178.229 176.870 -0.439 0.000 1.127 232 L CA 0.372 55.117 54.840 -0.158 0.000 0.884 232 L CB -0.745 41.407 42.059 0.156 0.000 1.065 232 L HN 1.040 nan 8.230 nan 0.000 0.457 233 G N 2.431 110.520 108.800 -1.186 0.000 2.614 233 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.303 233 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.303 233 G C 0.512 175.221 174.900 -0.318 0.000 1.270 233 G CA 0.634 45.258 45.100 -0.794 0.000 0.988 233 G HN 0.628 nan 8.290 nan 0.000 0.551 234 E N 1.015 121.033 120.200 -0.302 0.000 2.496 234 E HA 0.239 4.589 4.350 -0.000 0.000 0.202 234 E C 1.200 177.668 176.600 -0.220 0.000 1.021 234 E CA -0.059 56.173 56.400 -0.281 0.000 1.015 234 E CB 0.087 29.565 29.700 -0.370 0.000 1.102 234 E HN 0.354 nan 8.360 nan 0.000 0.452 235 N N 1.067 119.672 118.700 -0.159 0.000 2.084 235 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 235 N C 1.048 176.425 175.510 -0.222 0.000 1.030 235 N CA 1.250 54.175 53.050 -0.209 0.000 0.849 235 N CB -0.297 38.057 38.487 -0.221 0.000 1.012 235 N HN 0.240 nan 8.380 nan 0.000 0.423 236 F N 1.013 120.956 119.950 -0.012 0.000 2.293 236 F HA 0.168 4.695 4.527 -0.000 0.000 0.297 236 F C 2.294 178.185 175.800 0.152 0.000 1.089 236 F CA 0.498 58.564 58.000 0.111 0.000 1.377 236 F CB -0.480 38.562 39.000 0.070 0.000 1.051 236 F HN -0.011 nan 8.300 nan 0.000 0.511 237 A N 0.582 123.534 122.820 0.220 0.000 1.883 237 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 237 A C 2.337 179.975 177.584 0.090 0.000 1.186 237 A CA 1.710 53.876 52.037 0.216 0.000 0.624 237 A CB -0.647 18.470 19.000 0.195 0.000 0.822 237 A HN 0.281 nan 8.150 nan 0.000 0.444 238 R N -0.755 119.545 120.500 -0.332 0.000 2.070 238 R HA -0.075 4.265 4.340 -0.000 0.000 0.233 238 R C 2.488 178.688 176.300 -0.167 0.000 1.137 238 R CA 1.250 57.024 56.100 -0.543 0.000 0.945 238 R CB -0.532 29.379 30.300 -0.648 0.000 0.845 238 R HN 0.504 nan 8.270 nan 0.000 0.430 239 A N 0.007 122.739 122.820 -0.146 0.000 2.024 239 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 239 A C 1.259 178.616 177.584 -0.379 0.000 1.164 239 A CA 1.248 53.148 52.037 -0.227 0.000 0.643 239 A CB -0.211 18.658 19.000 -0.218 0.000 0.806 239 A HN 0.303 nan 8.150 nan 0.000 0.451 240 F N -1.357 118.577 119.950 -0.026 0.000 2.735 240 F HA 0.228 4.755 4.527 -0.000 0.000 0.308 240 F C 0.189 176.020 175.800 0.052 0.000 1.112 240 F CA -0.274 57.721 58.000 -0.008 0.000 1.235 240 F CB 0.439 39.436 39.000 -0.004 0.000 1.027 240 F HN 0.179 nan 8.300 nan 0.000 0.528 241 D N 2.213 122.741 120.400 0.213 0.000 2.812 241 D HA -0.226 4.414 4.640 -0.000 0.000 0.237 241 D C -0.510 175.932 176.300 0.237 0.000 1.162 241 D CA 0.555 54.703 54.000 0.247 0.000 0.740 241 D CB -0.870 40.001 40.800 0.118 0.000 1.000 241 D HN 0.352 nan 8.370 nan 0.000 0.416 242 I N 2.113 122.883 120.570 0.333 0.000 2.361 242 I HA 0.234 4.403 4.170 -0.000 0.000 0.282 242 I C 0.690 176.961 176.117 0.257 0.000 1.075 242 I CA -0.530 60.930 61.300 0.266 0.000 1.205 242 I CB 0.671 38.844 38.000 0.290 0.000 1.406 242 I HN -0.056 nan 8.210 nan 0.000 0.481 243 K N 5.919 126.385 120.400 0.111 0.000 2.350 243 K HA 0.765 5.085 4.320 -0.000 0.000 0.241 243 K C -0.959 175.722 176.600 0.135 0.000 0.994 243 K CA -0.796 55.492 56.287 0.002 0.000 0.839 243 K CB 2.777 35.111 32.500 -0.278 0.000 1.244 243 K HN 0.372 nan 8.250 nan 0.000 0.443 244 F N -1.471 118.454 119.950 -0.041 0.000 2.601 244 F HA 0.352 4.879 4.527 -0.000 0.000 0.309 244 F C -0.828 174.981 175.800 0.016 0.000 1.089 244 F CA -1.128 56.867 58.000 -0.008 0.000 0.940 244 F CB 1.626 40.634 39.000 0.013 0.000 1.273 244 F HN 0.329 nan 8.300 nan 0.000 0.450 245 Q N 3.254 123.071 119.800 0.029 0.000 2.314 245 Q HA 0.157 4.497 4.340 -0.000 0.000 0.257 245 Q C -0.764 175.348 176.000 0.187 0.000 0.975 245 Q CA -0.465 55.324 55.803 -0.023 0.000 0.933 245 Q CB 0.846 29.617 28.738 0.054 0.000 1.195 245 Q HN 0.803 nan 8.270 nan 0.000 0.426 246 D N 2.070 122.474 120.400 0.006 0.000 2.380 246 D HA 0.056 4.696 4.640 -0.000 0.000 0.254 246 D C 0.889 177.342 176.300 0.256 0.000 1.288 246 D CA 0.036 54.191 54.000 0.257 0.000 1.008 246 D CB 0.806 41.636 40.800 0.050 0.000 1.099 246 D HN 0.537 nan 8.370 nan 0.000 0.537 247 R N -0.424 120.100 120.500 0.041 0.000 2.235 247 R HA -0.066 4.274 4.340 -0.000 0.000 0.213 247 R C 0.404 176.663 176.300 -0.068 0.000 1.059 247 R CA 0.911 56.892 56.100 -0.198 0.000 0.997 247 R CB -0.009 30.042 30.300 -0.414 0.000 0.884 247 R HN 0.401 nan 8.270 nan 0.000 0.462 248 D N 0.005 120.391 120.400 -0.023 0.000 2.395 248 D HA -0.017 4.623 4.640 -0.000 0.000 0.226 248 D C 0.385 176.682 176.300 -0.005 0.000 1.146 248 D CA -0.188 53.800 54.000 -0.020 0.000 0.830 248 D CB 0.111 40.898 40.800 -0.023 0.000 0.958 248 D HN -0.107 nan 8.370 nan 0.000 0.501 249 L N -0.749 120.488 121.223 0.024 0.000 4.367 249 L HA -0.270 4.070 4.340 -0.000 0.000 0.424 249 L C -0.524 176.337 176.870 -0.015 0.000 1.152 249 L CA 1.123 55.978 54.840 0.025 0.000 0.974 249 L CB -2.742 39.328 42.059 0.019 0.000 2.012 249 L HN 0.434 nan 8.230 nan 0.000 0.922 250 Q N -0.473 119.300 119.800 -0.045 0.000 2.325 250 Q HA 0.561 4.901 4.340 -0.000 0.000 0.262 250 Q C 0.085 175.971 176.000 -0.191 0.000 0.968 250 Q CA -0.671 55.076 55.803 -0.093 0.000 0.877 250 Q CB 2.642 31.333 28.738 -0.078 0.000 1.253 250 Q HN 0.063 nan 8.270 nan 0.000 0.448 251 V N 3.829 123.624 119.914 -0.199 0.000 2.740 251 V HA 0.157 4.277 4.120 -0.000 0.000 0.303 251 V C 0.169 176.034 176.094 -0.381 0.000 1.054 251 V CA 0.323 62.444 62.300 -0.299 0.000 1.106 251 V CB 0.114 31.807 31.823 -0.218 0.000 0.957 251 V HN 0.763 nan 8.190 nan 0.000 0.486 252 K N 3.226 123.286 120.400 -0.567 0.000 2.579 252 K HA 0.504 4.824 4.320 -0.000 0.000 0.284 252 K C -1.688 174.718 176.600 -0.324 0.000 0.990 252 K CA -1.091 54.932 56.287 -0.439 0.000 0.880 252 K CB 1.272 33.572 32.500 -0.333 0.000 1.488 252 K HN 0.308 nan 8.250 nan 0.000 0.425 253 Y N 0.937 121.246 120.300 0.015 0.000 2.346 253 Y HA 0.191 4.741 4.550 -0.000 0.000 0.330 253 Y C 0.996 177.043 175.900 0.245 0.000 1.178 253 Y CA -0.698 57.459 58.100 0.095 0.000 1.331 253 Y CB 1.369 39.831 38.460 0.003 0.000 1.253 253 Y HN 0.402 nan 8.280 nan 0.000 0.529 254 V N 0.571 120.746 119.914 0.435 0.000 3.214 254 V HA 0.281 4.401 4.120 -0.000 0.000 0.306 254 V C -0.313 175.862 176.094 0.134 0.000 1.078 254 V CA -0.811 61.685 62.300 0.326 0.000 1.077 254 V CB 0.894 32.782 31.823 0.108 0.000 1.121 254 V HN 0.679 nan 8.190 nan 0.000 0.468 255 H N 1.545 120.733 119.070 0.196 0.000 2.539 255 H HA 0.513 5.069 4.556 -0.000 0.000 0.332 255 H C -0.093 175.369 175.328 0.224 0.000 1.031 255 H CA 0.035 56.215 56.048 0.220 0.000 1.206 255 H CB 1.843 31.787 29.762 0.302 0.000 1.446 255 H HN 1.028 nan 8.280 nan 0.000 0.496 256 T N 0.723 115.417 114.554 0.234 0.000 2.918 256 T HA 0.523 4.873 4.350 -0.000 0.000 0.286 256 T C 0.453 175.311 174.700 0.263 0.000 1.026 256 T CA -0.852 61.398 62.100 0.250 0.000 1.031 256 T CB 2.166 71.183 68.868 0.248 0.000 1.046 256 T HN 0.601 nan 8.240 nan 0.000 0.479 257 T N -1.396 113.344 114.554 0.310 0.000 2.907 257 T HA 0.769 5.119 4.350 -0.000 0.000 0.290 257 T C -0.556 174.210 174.700 0.110 0.000 1.066 257 T CA -0.825 61.447 62.100 0.286 0.000 1.012 257 T CB 1.772 70.885 68.868 0.409 0.000 1.184 257 T HN 0.974 nan 8.240 nan 0.000 0.522 258 S N 0.789 116.507 115.700 0.030 0.000 2.533 258 S HA 0.770 5.240 4.470 -0.000 0.000 0.271 258 S C -2.114 172.336 174.600 -0.250 0.000 1.143 258 S CA -0.800 57.151 58.200 -0.416 0.000 0.891 258 S CB 1.102 64.103 63.200 -0.333 0.000 1.105 258 S HN 0.907 nan 8.310 nan 0.000 0.468 259 W N 2.132 123.180 121.300 -0.419 0.000 3.479 259 W HA 0.672 5.332 4.660 -0.000 0.000 0.304 259 W C -0.515 175.807 176.519 -0.328 0.000 1.243 259 W CA -1.191 55.963 57.345 -0.319 0.000 1.202 259 W CB 0.921 30.226 29.460 -0.258 0.000 1.346 259 W HN 1.014 nan 8.180 nan 0.000 0.539 260 G N 1.378 110.204 108.800 0.043 0.000 2.690 260 G HA2 0.773 4.733 3.960 -0.000 0.000 0.291 260 G HA3 0.773 4.733 3.960 -0.000 0.000 0.291 260 G C -2.481 172.338 174.900 -0.134 0.000 1.403 260 G CA -1.135 43.859 45.100 -0.177 0.000 0.864 260 G HN 0.718 nan 8.290 nan 0.000 0.480 261 L N 1.341 122.510 121.223 -0.089 0.000 2.580 261 L HA 0.562 4.902 4.340 -0.000 0.000 0.266 261 L C 0.238 177.349 176.870 0.401 0.000 0.955 261 L CA -0.592 54.233 54.840 -0.025 0.000 0.886 261 L CB 1.704 43.528 42.059 -0.391 0.000 1.263 261 L HN 0.828 nan 8.230 nan 0.000 0.406 262 S N 1.723 117.710 115.700 0.480 0.000 2.694 262 S HA 0.333 4.803 4.470 -0.000 0.000 0.278 262 S C 0.366 175.245 174.600 0.466 0.000 1.152 262 S CA -0.359 58.149 58.200 0.513 0.000 1.010 262 S CB 0.517 63.873 63.200 0.261 0.000 1.104 262 S HN 0.799 nan 8.310 nan 0.000 0.547 263 W N 0.081 121.357 121.300 -0.041 0.000 3.204 263 W HA 0.291 4.951 4.660 -0.000 0.000 0.249 263 W C 1.560 178.163 176.519 0.139 0.000 1.322 263 W CA -0.612 56.638 57.345 -0.158 0.000 1.593 263 W CB -1.161 28.039 29.460 -0.434 0.000 1.122 263 W HN 0.831 nan 8.180 nan 0.000 0.710 264 R N 0.049 120.891 120.500 0.569 0.000 2.241 264 R HA -0.191 4.149 4.340 -0.000 0.000 0.224 264 R C 1.653 178.121 176.300 0.281 0.000 1.101 264 R CA 1.308 57.626 56.100 0.363 0.000 0.995 264 R CB -0.880 29.537 30.300 0.195 0.000 0.870 264 R HN 0.206 nan 8.270 nan 0.000 0.463 265 F N 0.818 120.904 119.950 0.225 0.000 2.293 265 F HA -0.039 4.488 4.527 -0.000 0.000 0.300 265 F C 1.679 177.537 175.800 0.096 0.000 1.086 265 F CA 1.163 59.268 58.000 0.175 0.000 1.375 265 F CB 0.086 39.239 39.000 0.255 0.000 1.045 265 F HN -0.022 nan 8.300 nan 0.000 0.516 266 I N -0.448 120.226 120.570 0.173 0.000 2.315 266 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 266 I C 2.698 178.667 176.117 -0.247 0.000 1.117 266 I CA 1.270 62.475 61.300 -0.159 0.000 1.404 266 I CB -1.212 36.410 38.000 -0.630 0.000 1.071 266 I HN 0.235 nan 8.210 nan 0.000 0.419 267 G N 0.599 109.321 108.800 -0.129 0.000 2.432 267 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 267 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 267 G C 1.858 176.726 174.900 -0.054 0.000 1.135 267 G CA 0.830 45.948 45.100 0.030 0.000 0.767 267 G HN 0.483 nan 8.290 nan 0.000 0.550 268 A N 0.975 123.704 122.820 -0.151 0.000 1.877 268 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 268 A C 2.382 179.816 177.584 -0.249 0.000 1.186 268 A CA 1.262 53.157 52.037 -0.236 0.000 0.620 268 A CB -0.383 18.383 19.000 -0.391 0.000 0.822 268 A HN 0.358 nan 8.150 nan 0.000 0.443 269 I N -0.301 120.113 120.570 -0.261 0.000 2.208 269 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 269 I C 2.305 178.400 176.117 -0.036 0.000 1.097 269 I CA 1.452 62.668 61.300 -0.140 0.000 1.363 269 I CB -0.374 37.593 38.000 -0.055 0.000 1.051 269 I HN 0.335 nan 8.210 nan 0.000 0.413 270 I N 0.119 120.689 120.570 0.001 0.000 2.163 270 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 270 I C 2.301 178.589 176.117 0.284 0.000 1.081 270 I CA 1.505 62.882 61.300 0.129 0.000 1.353 270 I CB -0.212 37.852 38.000 0.106 0.000 1.054 270 I HN 0.164 nan 8.210 nan 0.000 0.407 271 M N -0.431 119.304 119.600 0.226 0.000 2.659 271 M HA -0.021 4.459 4.480 -0.000 0.000 0.243 271 M C 1.516 177.824 176.300 0.013 0.000 1.111 271 M CA 0.893 56.366 55.300 0.288 0.000 1.070 271 M CB -0.304 32.438 32.600 0.237 0.000 1.525 271 M HN 0.198 nan 8.290 nan 0.000 0.517 272 T N -1.806 112.645 114.554 -0.172 0.000 3.046 272 T HA 0.072 4.422 4.350 -0.000 0.000 0.242 272 T C 1.402 175.838 174.700 -0.440 0.000 1.018 272 T CA 0.685 62.521 62.100 -0.440 0.000 1.131 272 T CB 0.140 68.611 68.868 -0.661 0.000 0.904 272 T HN 0.362 nan 8.240 nan 0.000 0.459 273 H N 0.106 119.162 119.070 -0.024 0.000 2.827 273 H HA 0.393 4.949 4.556 -0.000 0.000 0.269 273 H C 1.307 176.659 175.328 0.039 0.000 1.031 273 H CA -0.319 55.719 56.048 -0.016 0.000 1.202 273 H CB -0.096 29.676 29.762 0.015 0.000 1.511 273 H HN 0.281 nan 8.280 nan 0.000 0.517 274 G N 1.749 110.680 108.800 0.218 0.000 2.544 274 G HA2 0.286 4.246 3.960 -0.000 0.000 0.242 274 G HA3 0.286 4.246 3.960 -0.000 0.000 0.242 274 G C -0.208 174.770 174.900 0.130 0.000 1.247 274 G CA -0.143 45.149 45.100 0.320 0.000 0.840 274 G HN 0.307 nan 8.290 nan 0.000 0.578 275 D N -1.012 119.501 120.400 0.188 0.000 2.714 275 D HA 0.250 4.890 4.640 -0.000 0.000 0.278 275 D C 0.251 176.630 176.300 0.132 0.000 1.102 275 D CA -0.779 53.232 54.000 0.019 0.000 1.108 275 D CB 0.377 41.190 40.800 0.022 0.000 1.444 275 D HN 0.166 nan 8.370 nan 0.000 0.568 276 D N -0.888 119.532 120.400 0.034 0.000 2.311 276 D HA -0.087 4.553 4.640 -0.000 0.000 0.212 276 D C 1.219 177.626 176.300 0.177 0.000 0.972 276 D CA 0.840 54.910 54.000 0.118 0.000 0.887 276 D CB 0.033 40.860 40.800 0.045 0.000 0.915 276 D HN 0.307 nan 8.370 nan 0.000 0.497 277 R N -0.569 120.011 120.500 0.134 0.000 2.334 277 R HA 0.349 4.689 4.340 -0.000 0.000 0.216 277 R C 0.932 177.268 176.300 0.061 0.000 0.905 277 R CA 0.292 56.441 56.100 0.081 0.000 1.064 277 R CB 0.783 31.109 30.300 0.043 0.000 1.046 277 R HN 0.138 nan 8.270 nan 0.000 0.508 278 G N 0.380 109.278 108.800 0.163 0.000 2.297 278 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.209 278 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.209 278 G C -0.778 174.225 174.900 0.172 0.000 1.267 278 G CA -1.021 44.138 45.100 0.099 0.000 1.127 278 G HN 0.011 nan 8.290 nan 0.000 0.498 279 L N -0.380 120.897 121.223 0.089 0.000 2.475 279 L HA 0.645 4.985 4.340 -0.000 0.000 0.253 279 L C 0.242 177.205 176.870 0.155 0.000 1.198 279 L CA -0.729 54.192 54.840 0.136 0.000 0.814 279 L CB 1.059 43.180 42.059 0.103 0.000 1.134 279 L HN 0.493 nan 8.230 nan 0.000 0.478 280 V N 2.417 122.441 119.914 0.184 0.000 2.614 280 V HA 0.284 4.404 4.120 -0.000 0.000 0.281 280 V C -0.328 175.893 176.094 0.211 0.000 1.031 280 V CA -0.373 62.047 62.300 0.200 0.000 0.899 280 V CB 1.522 33.460 31.823 0.192 0.000 1.037 280 V HN 0.463 nan 8.190 nan 0.000 0.456 281 L N 6.568 127.896 121.223 0.175 0.000 2.334 281 L HA 0.559 4.899 4.340 -0.000 0.000 0.277 281 L C -2.065 174.898 176.870 0.154 0.000 1.075 281 L CA -1.782 53.147 54.840 0.149 0.000 0.804 281 L CB 1.900 44.015 42.059 0.093 0.000 1.174 281 L HN 0.345 nan 8.230 nan 0.000 0.438 282 P HA 0.147 nan 4.420 nan 0.000 0.276 282 P C -2.348 175.049 177.300 0.162 0.000 1.243 282 P CA -1.537 61.676 63.100 0.187 0.000 0.768 282 P CB 0.845 32.683 31.700 0.230 0.000 0.856 283 P HA -0.172 nan 4.420 nan 0.000 0.218 283 P C 1.146 178.481 177.300 0.058 0.000 1.154 283 P CA 1.921 65.058 63.100 0.063 0.000 0.872 283 P CB -0.107 31.657 31.700 0.107 0.000 0.790 284 R N -1.351 119.196 120.500 0.079 0.000 2.323 284 R HA 0.153 4.493 4.340 -0.000 0.000 0.198 284 R C 1.356 177.750 176.300 0.157 0.000 0.988 284 R CA 0.513 56.649 56.100 0.060 0.000 1.041 284 R CB -0.250 29.994 30.300 -0.093 0.000 0.926 284 R HN 0.296 nan 8.270 nan 0.000 0.476 285 L N -1.150 120.151 121.223 0.130 0.000 3.360 285 L HA 0.329 4.669 4.340 -0.000 0.000 0.303 285 L C 0.118 177.005 176.870 0.029 0.000 1.218 285 L CA -0.400 54.499 54.840 0.099 0.000 1.059 285 L CB 0.726 42.883 42.059 0.164 0.000 1.468 285 L HN -0.024 nan 8.230 nan 0.000 0.614 286 A N 1.602 124.436 122.820 0.023 0.000 2.454 286 A HA 0.341 4.661 4.320 -0.000 0.000 0.260 286 A C -1.445 176.114 177.584 -0.042 0.000 1.106 286 A CA -0.966 51.061 52.037 -0.017 0.000 0.780 286 A CB -0.005 18.991 19.000 -0.007 0.000 1.044 286 A HN -0.045 nan 8.150 nan 0.000 0.498 287 P HA -0.084 nan 4.420 nan 0.000 0.215 287 P C 0.175 177.459 177.300 -0.027 0.000 1.153 287 P CA 1.313 64.368 63.100 -0.075 0.000 0.853 287 P CB 0.050 31.669 31.700 -0.136 0.000 0.788 288 I N 0.071 120.644 120.570 0.006 0.000 2.382 288 I HA 0.198 4.368 4.170 -0.000 0.000 0.285 288 I C 1.495 177.597 176.117 -0.025 0.000 1.007 288 I CA -0.425 60.864 61.300 -0.019 0.000 1.142 288 I CB 1.678 39.633 38.000 -0.075 0.000 1.289 288 I HN -0.159 nan 8.210 nan 0.000 0.453 289 Q N 3.708 123.492 119.800 -0.028 0.000 2.123 289 Q HA 0.119 4.459 4.340 -0.000 0.000 0.196 289 Q C -0.072 175.925 176.000 -0.005 0.000 0.958 289 Q CA 0.991 56.779 55.803 -0.026 0.000 0.841 289 Q CB 0.569 29.301 28.738 -0.009 0.000 0.915 289 Q HN 0.496 nan 8.270 nan 0.000 0.455 290 V N 1.038 120.946 119.914 -0.010 0.000 2.531 290 V HA 0.350 4.470 4.120 -0.000 0.000 0.301 290 V C -0.938 175.115 176.094 -0.068 0.000 1.034 290 V CA -0.800 61.501 62.300 0.001 0.000 0.865 290 V CB 2.022 33.843 31.823 -0.002 0.000 0.995 290 V HN -0.044 nan 8.190 nan 0.000 0.424 291 V N 6.923 126.775 119.914 -0.103 0.000 2.409 291 V HA 0.579 4.699 4.120 -0.000 0.000 0.291 291 V C -0.315 175.711 176.094 -0.114 0.000 1.020 291 V CA -0.360 61.799 62.300 -0.235 0.000 0.848 291 V CB 1.444 32.918 31.823 -0.581 0.000 0.990 291 V HN 0.760 nan 8.190 nan 0.000 0.430 292 I N 7.215 127.708 120.570 -0.128 0.000 2.325 292 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 292 I C -0.424 175.679 176.117 -0.023 0.000 1.019 292 I CA -0.493 60.782 61.300 -0.042 0.000 1.302 292 I CB 1.585 39.554 38.000 -0.051 0.000 1.401 292 I HN 0.277 nan 8.210 nan 0.000 0.485 293 V N 9.020 128.982 119.914 0.081 0.000 2.326 293 V HA 0.311 4.430 4.120 -0.000 0.000 0.281 293 V C -2.064 174.064 176.094 0.056 0.000 1.015 293 V CA -1.579 60.756 62.300 0.057 0.000 0.823 293 V CB 1.419 33.269 31.823 0.046 0.000 1.009 293 V HN 0.590 nan 8.190 nan 0.000 0.436 294 P HA 0.447 nan 4.420 nan 0.000 0.285 294 P C -0.845 176.373 177.300 -0.137 0.000 1.259 294 P CA -0.169 62.950 63.100 0.033 0.000 0.794 294 P CB 1.607 33.391 31.700 0.140 0.000 0.940 295 I N 5.286 125.807 120.570 -0.082 0.000 2.433 295 I HA 0.475 4.645 4.170 -0.000 0.000 0.292 295 I C -0.253 175.806 176.117 -0.096 0.000 1.001 295 I CA -0.836 60.347 61.300 -0.194 0.000 1.119 295 I CB 1.379 39.372 38.000 -0.012 0.000 1.289 295 I HN 0.437 nan 8.210 nan 0.000 0.438 296 Y N 3.759 124.077 120.300 0.031 0.000 2.871 296 Y HA 0.632 5.182 4.550 -0.000 0.000 0.331 296 Y C -1.575 174.336 175.900 0.017 0.000 1.378 296 Y CA -1.659 56.455 58.100 0.023 0.000 1.079 296 Y CB 0.858 39.328 38.460 0.017 0.000 1.441 296 Y HN 0.292 nan 8.280 nan 0.000 0.446 297 K N -0.100 120.514 120.400 0.356 0.000 2.352 297 K HA 0.295 4.615 4.320 -0.000 0.000 0.240 297 K C -0.588 176.107 176.600 0.157 0.000 1.017 297 K CA -0.777 55.639 56.287 0.215 0.000 0.851 297 K CB 1.714 34.281 32.500 0.111 0.000 1.261 297 K HN 0.717 nan 8.250 nan 0.000 0.451 298 D N 1.550 122.005 120.400 0.091 0.000 2.280 298 D HA -0.224 4.416 4.640 -0.000 0.000 0.206 298 D C 1.393 177.683 176.300 -0.018 0.000 0.988 298 D CA 1.644 55.660 54.000 0.026 0.000 0.886 298 D CB 0.265 41.078 40.800 0.022 0.000 0.914 298 D HN 0.578 nan 8.370 nan 0.000 0.473 299 E N -0.928 119.272 120.200 0.001 0.000 2.251 299 E HA 0.094 4.444 4.350 -0.000 0.000 0.194 299 E C 1.627 178.213 176.600 -0.024 0.000 0.964 299 E CA 0.327 56.718 56.400 -0.014 0.000 0.868 299 E CB 0.046 29.749 29.700 0.004 0.000 0.828 299 E HN -0.044 nan 8.360 nan 0.000 0.481 300 S N 1.227 116.931 115.700 0.006 0.000 2.436 300 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 300 S C 1.774 176.326 174.600 -0.081 0.000 1.014 300 S CA 0.661 58.875 58.200 0.022 0.000 0.950 300 S CB -0.252 63.022 63.200 0.124 0.000 0.784 300 S HN 0.255 nan 8.310 nan 0.000 0.504 301 R N 1.777 122.097 120.500 -0.299 0.000 2.159 301 R HA -0.282 4.058 4.340 -0.000 0.000 0.252 301 R C 2.206 178.274 176.300 -0.387 0.000 1.144 301 R CA 2.142 57.783 56.100 -0.765 0.000 0.961 301 R CB -0.415 29.435 30.300 -0.750 0.000 0.877 301 R HN 0.622 nan 8.270 nan 0.000 0.444 302 E N -0.243 119.832 120.200 -0.209 0.000 2.007 302 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 302 E C 2.080 178.635 176.600 -0.075 0.000 0.999 302 E CA 1.208 57.535 56.400 -0.122 0.000 0.811 302 E CB -0.032 29.619 29.700 -0.081 0.000 0.762 302 E HN 0.307 nan 8.360 nan 0.000 0.450 303 R N 0.394 120.866 120.500 -0.047 0.000 2.091 303 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 303 R C 2.509 178.812 176.300 0.005 0.000 1.136 303 R CA 1.226 57.318 56.100 -0.014 0.000 0.959 303 R CB -1.112 29.189 30.300 0.001 0.000 0.856 303 R HN 0.228 nan 8.270 nan 0.000 0.437 304 V N 2.080 122.007 119.914 0.021 0.000 2.223 304 V HA -0.227 3.893 4.120 -0.000 0.000 0.244 304 V C 2.658 178.792 176.094 0.068 0.000 1.045 304 V CA 1.747 64.096 62.300 0.082 0.000 1.000 304 V CB -0.645 31.306 31.823 0.213 0.000 0.635 304 V HN 0.189 nan 8.190 nan 0.000 0.445 305 L N -0.187 121.056 121.223 0.033 0.000 2.081 305 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 305 L C 2.601 179.477 176.870 0.010 0.000 1.080 305 L CA 2.090 56.946 54.840 0.027 0.000 0.754 305 L CB -0.657 41.382 42.059 -0.032 0.000 0.893 305 L HN 0.488 nan 8.230 nan 0.000 0.433 306 E N 0.292 120.488 120.200 -0.006 0.000 2.031 306 E HA -0.260 4.089 4.350 -0.000 0.000 0.193 306 E C 2.254 178.856 176.600 0.004 0.000 0.994 306 E CA 1.320 57.717 56.400 -0.005 0.000 0.800 306 E CB -0.022 29.671 29.700 -0.011 0.000 0.752 306 E HN 0.467 nan 8.360 nan 0.000 0.447 307 A N 1.240 124.068 122.820 0.013 0.000 1.877 307 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 307 A C 2.403 179.997 177.584 0.017 0.000 1.186 307 A CA 1.996 54.043 52.037 0.016 0.000 0.620 307 A CB -0.888 18.127 19.000 0.025 0.000 0.822 307 A HN 0.425 nan 8.150 nan 0.000 0.443 308 A N -0.681 122.156 122.820 0.028 0.000 1.865 308 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 308 A C 2.136 179.724 177.584 0.006 0.000 1.191 308 A CA 1.934 53.985 52.037 0.024 0.000 0.623 308 A CB -0.745 18.282 19.000 0.044 0.000 0.826 308 A HN 0.640 nan 8.150 nan 0.000 0.444 309 Q N -0.842 118.961 119.800 0.005 0.000 2.124 309 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 309 Q C 2.205 178.202 176.000 -0.005 0.000 0.977 309 Q CA 1.237 57.039 55.803 -0.003 0.000 0.850 309 Q CB -0.493 28.244 28.738 -0.001 0.000 0.901 309 Q HN 0.709 nan 8.270 nan 0.000 0.429 310 G N 1.062 109.860 108.800 -0.002 0.000 2.446 310 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 310 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 310 G C 1.347 176.243 174.900 -0.007 0.000 1.168 310 G CA 0.846 45.944 45.100 -0.004 0.000 0.771 310 G HN 0.278 nan 8.290 nan 0.000 0.551 311 L N 0.744 121.963 121.223 -0.007 0.000 2.046 311 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 311 L C 2.698 179.558 176.870 -0.017 0.000 1.077 311 L CA 2.136 56.969 54.840 -0.012 0.000 0.747 311 L CB -0.612 41.442 42.059 -0.009 0.000 0.896 311 L HN 0.199 nan 8.230 nan 0.000 0.432 312 R N -0.825 119.665 120.500 -0.017 0.000 2.096 312 R HA -0.207 4.133 4.340 -0.000 0.000 0.240 312 R C 2.148 178.438 176.300 -0.016 0.000 1.139 312 R CA 1.982 58.069 56.100 -0.021 0.000 0.952 312 R CB -0.283 30.003 30.300 -0.022 0.000 0.854 312 R HN 0.522 nan 8.270 nan 0.000 0.436 313 Q N -0.188 119.605 119.800 -0.012 0.000 2.079 313 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 313 Q C 2.104 178.096 176.000 -0.013 0.000 0.974 313 Q CA 1.550 57.347 55.803 -0.010 0.000 0.840 313 Q CB -0.451 28.283 28.738 -0.008 0.000 0.898 313 Q HN 0.426 nan 8.270 nan 0.000 0.430 314 A N 1.042 123.853 122.820 -0.015 0.000 1.908 314 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 314 A C 2.233 179.804 177.584 -0.023 0.000 1.181 314 A CA 1.329 53.355 52.037 -0.018 0.000 0.627 314 A CB -0.733 18.256 19.000 -0.019 0.000 0.818 314 A HN 0.329 nan 8.150 nan 0.000 0.445 315 L N -0.946 120.262 121.223 -0.025 0.000 2.156 315 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 315 L C 2.442 179.298 176.870 -0.025 0.000 1.095 315 L CA 0.565 55.387 54.840 -0.030 0.000 0.770 315 L CB -0.475 41.563 42.059 -0.034 0.000 0.914 315 L HN 0.349 nan 8.230 nan 0.000 0.439 316 L N -0.072 121.140 121.223 -0.018 0.000 2.093 316 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 316 L C 2.847 179.708 176.870 -0.015 0.000 1.085 316 L CA 0.984 55.816 54.840 -0.014 0.000 0.755 316 L CB -0.676 41.378 42.059 -0.009 0.000 0.904 316 L HN 0.220 nan 8.230 nan 0.000 0.435 317 A N -0.834 121.976 122.820 -0.016 0.000 2.070 317 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 317 A C 2.098 179.671 177.584 -0.018 0.000 1.159 317 A CA 1.177 53.204 52.037 -0.015 0.000 0.656 317 A CB -0.233 18.758 19.000 -0.015 0.000 0.800 317 A HN 0.394 nan 8.150 nan 0.000 0.453 318 Q N -1.458 118.329 119.800 -0.022 0.000 2.403 318 Q HA 0.151 4.491 4.340 -0.000 0.000 0.203 318 Q C 1.173 177.158 176.000 -0.024 0.000 0.932 318 Q CA 0.742 56.530 55.803 -0.025 0.000 0.945 318 Q CB 0.055 28.773 28.738 -0.032 0.000 1.045 318 Q HN 0.971 nan 8.270 nan 0.000 0.511 319 G N 0.969 109.756 108.800 -0.021 0.000 2.137 319 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.237 319 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.237 319 G C -0.037 174.850 174.900 -0.021 0.000 1.002 319 G CA 0.039 45.127 45.100 -0.020 0.000 0.702 319 G HN 0.265 nan 8.290 nan 0.000 0.515 320 L N -0.317 120.893 121.223 -0.022 0.000 2.343 320 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 320 L C 1.117 177.976 176.870 -0.018 0.000 1.056 320 L CA -0.993 53.834 54.840 -0.022 0.000 0.804 320 L CB 1.095 43.137 42.059 -0.029 0.000 1.203 320 L HN 0.045 nan 8.230 nan 0.000 0.440 321 R N 2.049 122.540 120.500 -0.016 0.000 2.608 321 R HA 0.265 4.605 4.340 -0.000 0.000 0.277 321 R C -0.545 175.749 176.300 -0.011 0.000 1.341 321 R CA -0.233 55.860 56.100 -0.013 0.000 1.199 321 R CB 0.770 31.060 30.300 -0.016 0.000 1.156 321 R HN 0.340 nan 8.270 nan 0.000 0.558 322 V N 2.789 122.699 119.914 -0.007 0.000 2.612 322 V HA 0.305 4.425 4.120 -0.000 0.000 0.301 322 V C -0.990 175.121 176.094 0.027 0.000 1.046 322 V CA -0.679 61.616 62.300 -0.009 0.000 0.946 322 V CB 1.571 33.380 31.823 -0.023 0.000 1.003 322 V HN 0.722 nan 8.190 nan 0.000 0.459 323 H N 5.414 124.407 119.070 -0.129 0.000 2.609 323 H HA 0.613 5.169 4.556 -0.000 0.000 0.344 323 H C -1.292 173.950 175.328 -0.144 0.000 1.040 323 H CA -0.749 55.210 56.048 -0.148 0.000 1.216 323 H CB 1.721 31.333 29.762 -0.251 0.000 1.529 323 H HN 0.724 nan 8.280 nan 0.000 0.519 324 L N 4.526 125.421 121.223 -0.547 0.000 2.265 324 L HA 0.322 4.662 4.340 -0.000 0.000 0.289 324 L C -0.463 176.025 176.870 -0.637 0.000 1.033 324 L CA -0.383 54.197 54.840 -0.434 0.000 0.814 324 L CB 0.888 42.842 42.059 -0.175 0.000 1.203 324 L HN 0.728 nan 8.230 nan 0.000 0.423 325 D N 3.183 123.308 120.400 -0.459 0.000 2.508 325 D HA 0.008 4.648 4.640 -0.000 0.000 0.224 325 D C 0.692 176.990 176.300 -0.002 0.000 1.171 325 D CA 0.278 54.188 54.000 -0.149 0.000 1.006 325 D CB 0.200 41.111 40.800 0.184 0.000 1.073 325 D HN 0.658 nan 8.370 nan 0.000 0.513 326 D N 2.194 122.598 120.400 0.007 0.000 2.312 326 D HA -0.082 4.558 4.640 -0.000 0.000 0.211 326 D C 0.068 176.430 176.300 0.103 0.000 0.964 326 D CA 0.156 54.196 54.000 0.067 0.000 0.877 326 D CB 0.287 41.122 40.800 0.058 0.000 0.924 326 D HN 0.393 nan 8.370 nan 0.000 0.515 327 R N 1.341 121.915 120.500 0.124 0.000 2.763 327 R HA -0.103 4.237 4.340 -0.000 0.000 0.348 327 R C 0.524 176.875 176.300 0.085 0.000 0.826 327 R CA 0.464 56.642 56.100 0.129 0.000 1.109 327 R CB -0.097 30.332 30.300 0.215 0.000 0.889 327 R HN 0.259 nan 8.270 nan 0.000 0.402 328 D N 1.320 121.757 120.400 0.062 0.000 2.339 328 D HA -0.118 4.522 4.640 -0.000 0.000 0.217 328 D C 1.032 177.309 176.300 -0.037 0.000 1.050 328 D CA 0.013 54.041 54.000 0.047 0.000 0.856 328 D CB 0.348 41.221 40.800 0.121 0.000 0.922 328 D HN 0.483 nan 8.370 nan 0.000 0.518 329 Q N 0.138 119.872 119.800 -0.110 0.000 2.360 329 Q HA 0.028 4.368 4.340 -0.000 0.000 0.202 329 Q C -0.192 175.520 176.000 -0.481 0.000 0.915 329 Q CA 0.383 56.025 55.803 -0.269 0.000 0.943 329 Q CB -0.159 28.386 28.738 -0.321 0.000 1.064 329 Q HN 0.416 nan 8.270 nan 0.000 0.511 330 H N 0.579 119.527 119.070 -0.203 0.000 2.622 330 H HA 0.321 4.876 4.556 -0.000 0.000 0.363 330 H C -0.623 174.588 175.328 -0.196 0.000 1.151 330 H CA -0.467 55.378 56.048 -0.338 0.000 1.184 330 H CB 2.199 31.663 29.762 -0.496 0.000 1.643 330 H HN 0.043 nan 8.280 nan 0.000 0.531 331 T N 1.650 116.194 114.554 -0.017 0.000 2.913 331 T HA 0.093 4.443 4.350 -0.000 0.000 0.297 331 T C -1.536 173.150 174.700 -0.025 0.000 1.029 331 T CA -1.419 60.673 62.100 -0.012 0.000 1.104 331 T CB 0.742 69.622 68.868 0.020 0.000 0.964 331 T HN 0.289 nan 8.240 nan 0.000 0.532 332 P HA -0.033 nan 4.420 nan 0.000 0.215 332 P C 1.568 178.636 177.300 -0.388 0.000 1.157 332 P CA 1.450 64.329 63.100 -0.369 0.000 0.874 332 P CB -0.271 31.291 31.700 -0.229 0.000 0.790 333 G N -1.375 107.436 108.800 0.017 0.000 2.440 333 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 333 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 333 G C 1.571 176.539 174.900 0.113 0.000 1.154 333 G CA 0.809 46.027 45.100 0.196 0.000 0.767 333 G HN 0.260 nan 8.290 nan 0.000 0.552 334 Y N 1.586 121.849 120.300 -0.063 0.000 2.097 334 Y HA -0.176 4.374 4.550 -0.000 0.000 0.282 334 Y C 2.850 178.643 175.900 -0.179 0.000 1.152 334 Y CA 2.425 60.463 58.100 -0.103 0.000 1.136 334 Y CB -0.137 38.263 38.460 -0.100 0.000 0.975 334 Y HN 0.155 nan 8.280 nan 0.000 0.498 335 K N -0.571 119.793 120.400 -0.060 0.000 2.002 335 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 335 K C 1.770 178.220 176.600 -0.249 0.000 1.048 335 K CA 1.857 57.983 56.287 -0.269 0.000 0.930 335 K CB -0.549 31.855 32.500 -0.160 0.000 0.714 335 K HN 0.236 nan 8.250 nan 0.000 0.438 336 F N 0.773 120.744 119.950 0.035 0.000 2.192 336 F HA -0.220 4.307 4.527 -0.000 0.000 0.301 336 F C 2.457 178.246 175.800 -0.018 0.000 1.079 336 F CA 1.254 59.300 58.000 0.076 0.000 1.303 336 F CB -0.856 38.195 39.000 0.085 0.000 1.024 336 F HN 0.300 nan 8.300 nan 0.000 0.494 337 H N 0.196 119.250 119.070 -0.027 0.000 2.363 337 H HA -0.111 4.444 4.556 -0.000 0.000 0.301 337 H C 2.236 177.386 175.328 -0.297 0.000 1.074 337 H CA 1.666 57.627 56.048 -0.145 0.000 1.354 337 H CB -0.063 29.573 29.762 -0.211 0.000 1.397 337 H HN 0.414 nan 8.280 nan 0.000 0.516 338 E N 0.247 120.131 120.200 -0.527 0.000 2.051 338 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 338 E C 2.049 178.284 176.600 -0.610 0.000 0.991 338 E CA 1.463 57.406 56.400 -0.761 0.000 0.799 338 E CB -0.334 28.661 29.700 -1.174 0.000 0.748 338 E HN 0.545 nan 8.360 nan 0.000 0.449 339 W N 1.050 122.263 121.300 -0.145 0.000 2.519 339 W HA -0.038 4.622 4.660 -0.000 0.000 0.266 339 W C 2.316 178.787 176.519 -0.081 0.000 1.253 339 W CA 0.511 57.800 57.345 -0.093 0.000 1.274 339 W CB 0.030 29.496 29.460 0.010 0.000 1.114 339 W HN 0.294 nan 8.180 nan 0.000 0.596 340 E N 1.214 121.445 120.200 0.053 0.000 2.046 340 E HA -0.202 4.148 4.350 -0.000 0.000 0.190 340 E C 2.120 178.674 176.600 -0.076 0.000 0.982 340 E CA 0.994 57.393 56.400 -0.001 0.000 0.800 340 E CB -0.402 29.262 29.700 -0.059 0.000 0.756 340 E HN 0.269 nan 8.360 nan 0.000 0.449 341 L N 0.670 121.749 121.223 -0.241 0.000 2.079 341 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 341 L C 2.022 178.818 176.870 -0.123 0.000 1.081 341 L CA 1.354 56.043 54.840 -0.252 0.000 0.752 341 L CB -0.075 41.736 42.059 -0.413 0.000 0.896 341 L HN 0.101 nan 8.230 nan 0.000 0.433 342 K N -0.424 119.919 120.400 -0.095 0.000 2.458 342 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 342 K C 0.939 177.667 176.600 0.214 0.000 1.024 342 K CA 0.533 56.826 56.287 0.009 0.000 1.108 342 K CB 0.138 32.472 32.500 -0.276 0.000 0.846 342 K HN 0.451 nan 8.250 nan 0.000 0.518 343 G N 1.588 110.473 108.800 0.142 0.000 2.225 343 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.267 343 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.267 343 G C 0.176 175.153 174.900 0.129 0.000 1.024 343 G CA 0.061 45.251 45.100 0.151 0.000 0.784 343 G HN 0.151 nan 8.290 nan 0.000 0.507 344 V N 0.511 120.509 119.914 0.140 0.000 2.540 344 V HA 0.089 4.208 4.120 -0.000 0.000 0.297 344 V C 0.126 176.144 176.094 -0.127 0.000 1.024 344 V CA -0.207 62.120 62.300 0.045 0.000 1.105 344 V CB 1.068 32.926 31.823 0.060 0.000 0.938 344 V HN 0.167 nan 8.190 nan 0.000 0.482 345 P HA -0.113 nan 4.420 nan 0.000 0.215 345 P C -0.063 176.684 177.300 -0.920 0.000 1.163 345 P CA 1.497 64.000 63.100 -0.995 0.000 0.894 345 P CB 0.158 31.202 31.700 -1.093 0.000 0.791 346 F N -2.269 117.544 119.950 -0.230 0.000 2.563 346 F HA 0.487 5.014 4.527 -0.000 0.000 0.316 346 F C 0.673 176.446 175.800 -0.044 0.000 1.076 346 F CA -0.874 57.065 58.000 -0.102 0.000 0.921 346 F CB 1.987 40.929 39.000 -0.096 0.000 1.209 346 F HN -0.506 nan 8.300 nan 0.000 0.462 347 R N 1.537 122.162 120.500 0.208 0.000 2.480 347 R HA 0.693 5.033 4.340 -0.000 0.000 0.306 347 R C -1.732 174.658 176.300 0.151 0.000 0.958 347 R CA -0.820 55.381 56.100 0.167 0.000 0.861 347 R CB 2.303 32.719 30.300 0.194 0.000 1.171 347 R HN 0.433 nan 8.270 nan 0.000 0.445 348 V N 3.783 123.775 119.914 0.129 0.000 2.347 348 V HA 0.204 4.324 4.120 -0.000 0.000 0.280 348 V C -0.281 175.902 176.094 0.149 0.000 1.021 348 V CA -0.648 61.711 62.300 0.099 0.000 0.847 348 V CB 1.543 33.396 31.823 0.050 0.000 0.990 348 V HN 0.721 nan 8.190 nan 0.000 0.444 349 E N 5.239 125.521 120.200 0.138 0.000 2.130 349 E HA 0.403 4.753 4.350 -0.000 0.000 0.284 349 E C -0.667 176.011 176.600 0.130 0.000 1.018 349 E CA -0.314 56.208 56.400 0.202 0.000 0.817 349 E CB 1.920 31.693 29.700 0.121 0.000 1.078 349 E HN 0.488 nan 8.360 nan 0.000 0.396 350 L N 3.626 124.927 121.223 0.131 0.000 2.313 350 L HA 0.444 4.784 4.340 -0.000 0.000 0.273 350 L C -0.071 176.858 176.870 0.097 0.000 1.028 350 L CA -0.372 54.524 54.840 0.093 0.000 0.871 350 L CB 0.554 42.660 42.059 0.079 0.000 1.242 350 L HN 0.586 nan 8.230 nan 0.000 0.434 351 G N 3.246 112.098 108.800 0.087 0.000 2.509 351 G HA2 0.449 4.409 3.960 -0.000 0.000 0.328 351 G HA3 0.449 4.409 3.960 -0.000 0.000 0.328 351 G C -2.379 172.567 174.900 0.077 0.000 1.194 351 G CA -1.243 43.907 45.100 0.084 0.000 0.967 351 G HN 0.372 nan 8.290 nan 0.000 0.488 352 P HA -0.115 nan 4.420 nan 0.000 0.213 352 P C 1.531 178.861 177.300 0.051 0.000 1.170 352 P CA 1.426 64.569 63.100 0.070 0.000 0.902 352 P CB 0.208 31.954 31.700 0.076 0.000 0.789 353 K N -0.064 120.364 120.400 0.046 0.000 2.001 353 K HA -0.173 4.147 4.320 -0.000 0.000 0.214 353 K C 1.892 178.511 176.600 0.032 0.000 1.050 353 K CA 1.884 58.192 56.287 0.036 0.000 0.934 353 K CB -1.466 31.055 32.500 0.034 0.000 0.718 353 K HN 0.207 nan 8.250 nan 0.000 0.443 354 D N 0.392 120.813 120.400 0.035 0.000 2.104 354 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 354 D C 1.908 178.225 176.300 0.028 0.000 0.994 354 D CA 0.997 55.015 54.000 0.029 0.000 0.830 354 D CB -0.288 40.531 40.800 0.032 0.000 0.959 354 D HN -0.005 nan 8.370 nan 0.000 0.452 355 L N 1.799 123.043 121.223 0.035 0.000 2.051 355 L HA -0.218 4.122 4.340 -0.000 0.000 0.214 355 L C 1.989 178.873 176.870 0.024 0.000 1.076 355 L CA 1.724 56.583 54.840 0.031 0.000 0.758 355 L CB -0.647 41.437 42.059 0.040 0.000 0.890 355 L HN -0.012 nan 8.230 nan 0.000 0.433 356 E N -0.941 119.273 120.200 0.024 0.000 2.118 356 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 356 E C 1.696 178.305 176.600 0.015 0.000 0.992 356 E CA 1.030 57.441 56.400 0.019 0.000 0.804 356 E CB -0.407 29.304 29.700 0.019 0.000 0.741 356 E HN 0.651 nan 8.360 nan 0.000 0.458 357 G N -0.535 108.274 108.800 0.015 0.000 3.371 357 G HA2 0.261 4.221 3.960 -0.000 0.000 0.248 357 G HA3 0.261 4.221 3.960 -0.000 0.000 0.248 357 G C 0.736 175.643 174.900 0.010 0.000 1.161 357 G CA 0.029 45.136 45.100 0.012 0.000 0.796 357 G HN 0.325 nan 8.290 nan 0.000 0.539 358 G N -0.278 108.529 108.800 0.012 0.000 2.338 358 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.296 358 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.296 358 G C 0.064 174.969 174.900 0.009 0.000 1.040 358 G CA 0.575 45.681 45.100 0.010 0.000 1.004 358 G HN 0.634 nan 8.290 nan 0.000 0.509 359 Q N -1.443 118.365 119.800 0.013 0.000 2.683 359 Q HA 0.882 5.222 4.340 -0.000 0.000 0.302 359 Q C -0.177 175.834 176.000 0.018 0.000 1.042 359 Q CA -0.495 55.316 55.803 0.012 0.000 0.773 359 Q CB 2.280 31.025 28.738 0.011 0.000 1.508 359 Q HN 1.207 nan 8.270 nan 0.000 0.459 360 A N 0.057 122.887 122.820 0.017 0.000 2.601 360 A HA 0.630 4.950 4.320 -0.000 0.000 0.291 360 A C -1.648 175.949 177.584 0.021 0.000 1.075 360 A CA -0.507 51.545 52.037 0.025 0.000 0.671 360 A CB 1.327 20.343 19.000 0.026 0.000 1.277 360 A HN 0.296 nan 8.150 nan 0.000 0.417 361 V N 1.233 121.164 119.914 0.027 0.000 2.370 361 V HA 0.439 4.559 4.120 -0.000 0.000 0.279 361 V C -0.582 175.527 176.094 0.026 0.000 1.029 361 V CA -0.294 62.016 62.300 0.018 0.000 0.870 361 V CB 1.068 32.892 31.823 0.001 0.000 0.984 361 V HN 0.724 nan 8.190 nan 0.000 0.451 362 L N 6.040 127.282 121.223 0.031 0.000 2.270 362 L HA 0.740 5.079 4.340 -0.000 0.000 0.286 362 L C 0.440 177.377 176.870 0.112 0.000 1.059 362 L CA 0.030 54.908 54.840 0.062 0.000 0.839 362 L CB 0.630 42.701 42.059 0.020 0.000 1.221 362 L HN 0.710 nan 8.230 nan 0.000 0.431 363 A N 3.505 126.397 122.820 0.121 0.000 2.290 363 A HA 0.652 4.972 4.320 -0.000 0.000 0.310 363 A C -0.074 177.623 177.584 0.188 0.000 1.202 363 A CA -0.356 51.742 52.037 0.102 0.000 0.837 363 A CB 0.786 19.782 19.000 -0.008 0.000 1.139 363 A HN 0.685 nan 8.150 nan 0.000 0.509 364 S N 0.961 116.751 115.700 0.151 0.000 2.508 364 S HA 0.365 4.835 4.470 -0.000 0.000 0.284 364 S C 1.110 175.716 174.600 0.010 0.000 1.192 364 S CA -0.601 57.623 58.200 0.040 0.000 1.070 364 S CB 0.999 64.281 63.200 0.138 0.000 1.004 364 S HN 0.726 nan 8.310 nan 0.000 0.493 365 R N 3.121 123.610 120.500 -0.019 0.000 2.189 365 R HA 0.128 4.468 4.340 -0.000 0.000 0.223 365 R C 1.290 177.649 176.300 0.098 0.000 1.092 365 R CA 1.363 57.508 56.100 0.074 0.000 0.989 365 R CB -0.826 29.536 30.300 0.103 0.000 0.876 365 R HN 0.637 nan 8.270 nan 0.000 0.457 366 L N -0.870 120.407 121.223 0.090 0.000 2.492 366 L HA 0.330 4.670 4.340 -0.000 0.000 0.223 366 L C 0.468 177.322 176.870 -0.026 0.000 1.132 366 L CA 1.222 56.025 54.840 -0.063 0.000 0.850 366 L CB -0.244 41.653 42.059 -0.270 0.000 0.966 366 L HN 0.416 nan 8.230 nan 0.000 0.454 367 G N -2.009 106.799 108.800 0.013 0.000 2.653 367 G HA2 0.498 4.458 3.960 -0.000 0.000 0.656 367 G HA3 0.498 4.458 3.960 -0.000 0.000 0.656 367 G C -0.184 174.735 174.900 0.032 0.000 1.419 367 G CA -0.397 44.712 45.100 0.015 0.000 0.862 367 G HN 0.608 nan 8.290 nan 0.000 0.639 368 G N 0.359 109.176 108.800 0.029 0.000 2.619 368 G HA2 0.470 4.429 3.960 -0.000 0.000 0.686 368 G HA3 0.470 4.429 3.960 -0.000 0.000 0.686 368 G C -0.715 174.213 174.900 0.047 0.000 1.256 368 G CA -0.003 45.119 45.100 0.037 0.000 0.826 368 G HN 1.200 nan 8.290 nan 0.000 0.619 369 K N 0.004 120.427 120.400 0.038 0.000 2.536 369 K HA 0.687 5.007 4.320 -0.000 0.000 0.269 369 K C -0.692 175.928 176.600 0.033 0.000 0.965 369 K CA -0.676 55.632 56.287 0.034 0.000 0.860 369 K CB 2.733 35.231 32.500 -0.003 0.000 1.423 369 K HN 1.007 nan 8.250 nan 0.000 0.438 370 E N 0.027 120.247 120.200 0.032 0.000 2.363 370 E HA 0.273 4.623 4.350 -0.000 0.000 0.281 370 E C -1.475 175.134 176.600 0.016 0.000 0.953 370 E CA -0.846 55.568 56.400 0.023 0.000 0.778 370 E CB 1.738 31.455 29.700 0.028 0.000 1.220 370 E HN 0.286 nan 8.360 nan 0.000 0.431 371 T N 3.557 118.117 114.554 0.011 0.000 2.749 371 T HA 0.442 4.792 4.350 -0.000 0.000 0.295 371 T C -0.156 174.547 174.700 0.005 0.000 0.936 371 T CA -0.256 61.849 62.100 0.009 0.000 1.060 371 T CB 0.045 68.919 68.868 0.009 0.000 0.904 371 T HN 0.301 nan 8.240 nan 0.000 0.500 372 L N 4.937 126.161 121.223 0.001 0.000 2.309 372 L HA 0.589 4.929 4.340 -0.000 0.000 0.261 372 L C -2.258 174.609 176.870 -0.005 0.000 1.021 372 L CA -2.952 51.885 54.840 -0.005 0.000 0.823 372 L CB 2.407 44.456 42.059 -0.017 0.000 1.366 372 L HN 0.336 nan 8.230 nan 0.000 0.423 373 P HA 0.129 nan 4.420 nan 0.000 0.276 373 P C 0.622 177.916 177.300 -0.010 0.000 1.230 373 P CA -0.261 62.835 63.100 -0.006 0.000 0.776 373 P CB 1.189 32.885 31.700 -0.007 0.000 0.888 374 L N 2.579 123.799 121.223 -0.006 0.000 2.261 374 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 374 L C 2.419 179.281 176.870 -0.014 0.000 1.114 374 L CA 1.760 56.596 54.840 -0.008 0.000 0.777 374 L CB -0.686 41.373 42.059 -0.000 0.000 0.910 374 L HN 0.418 nan 8.230 nan 0.000 0.440 375 A N -0.577 122.235 122.820 -0.013 0.000 2.067 375 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 375 A C 2.392 179.963 177.584 -0.021 0.000 1.156 375 A CA 1.165 53.193 52.037 -0.015 0.000 0.683 375 A CB -0.301 18.692 19.000 -0.011 0.000 0.808 375 A HN 0.361 nan 8.150 nan 0.000 0.455 376 A N -0.881 121.925 122.820 -0.024 0.000 2.081 376 A HA 0.260 4.580 4.320 -0.000 0.000 0.214 376 A C 1.823 179.380 177.584 -0.045 0.000 1.158 376 A CA 0.753 52.772 52.037 -0.030 0.000 0.724 376 A CB -0.346 18.638 19.000 -0.027 0.000 0.826 376 A HN 0.334 nan 8.150 nan 0.000 0.463 377 L N 0.331 121.525 121.223 -0.049 0.000 1.990 377 L HA -0.115 4.225 4.340 -0.000 0.000 0.213 377 L C -0.536 176.288 176.870 -0.077 0.000 1.072 377 L CA 2.443 57.241 54.840 -0.071 0.000 0.755 377 L CB -1.471 40.551 42.059 -0.061 0.000 0.889 377 L HN 0.182 nan 8.230 nan 0.000 0.432 378 P HA -0.198 nan 4.420 nan 0.000 0.216 378 P C 1.513 178.781 177.300 -0.054 0.000 1.150 378 P CA 1.295 64.364 63.100 -0.052 0.000 0.837 378 P CB 0.032 31.710 31.700 -0.037 0.000 0.786 379 E N -0.304 119.866 120.200 -0.049 0.000 2.230 379 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 379 E C 1.715 178.282 176.600 -0.054 0.000 0.987 379 E CA 1.018 57.391 56.400 -0.044 0.000 0.841 379 E CB -0.294 29.386 29.700 -0.034 0.000 0.783 379 E HN 0.075 nan 8.360 nan 0.000 0.481 380 A N 1.307 124.085 122.820 -0.071 0.000 1.903 380 A HA 0.062 4.381 4.320 -0.000 0.000 0.213 380 A C 2.397 179.906 177.584 -0.124 0.000 1.185 380 A CA 0.458 52.444 52.037 -0.085 0.000 0.628 380 A CB -0.616 18.329 19.000 -0.091 0.000 0.830 380 A HN 0.251 nan 8.150 nan 0.000 0.446 381 L N -0.195 120.927 121.223 -0.168 0.000 2.021 381 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 381 L C -0.424 176.355 176.870 -0.151 0.000 1.074 381 L CA 2.027 56.723 54.840 -0.241 0.000 0.760 381 L CB -1.544 40.378 42.059 -0.229 0.000 0.889 381 L HN 0.232 nan 8.230 nan 0.000 0.433 382 P HA -0.202 nan 4.420 nan 0.000 0.216 382 P C 1.487 178.770 177.300 -0.029 0.000 1.157 382 P CA 2.020 65.090 63.100 -0.051 0.000 0.880 382 P CB -0.223 31.450 31.700 -0.044 0.000 0.791 383 G N -0.417 108.364 108.800 -0.033 0.000 2.403 383 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 383 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 383 G C 1.451 176.371 174.900 0.033 0.000 1.154 383 G CA 0.543 45.642 45.100 -0.003 0.000 0.784 383 G HN 0.264 nan 8.290 nan 0.000 0.538 384 K N -0.308 120.087 120.400 -0.008 0.000 2.147 384 K HA 0.038 4.358 4.320 -0.000 0.000 0.205 384 K C 2.335 179.106 176.600 0.286 0.000 1.049 384 K CA 0.390 56.714 56.287 0.062 0.000 0.936 384 K CB -0.168 32.195 32.500 -0.228 0.000 0.722 384 K HN 0.135 nan 8.250 nan 0.000 0.446 385 L N 1.784 123.128 121.223 0.201 0.000 2.017 385 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 385 L C 1.718 178.753 176.870 0.275 0.000 1.073 385 L CA 1.841 56.862 54.840 0.300 0.000 0.745 385 L CB -1.003 41.135 42.059 0.131 0.000 0.894 385 L HN 0.186 nan 8.230 nan 0.000 0.432 386 D N -0.488 120.008 120.400 0.160 0.000 2.218 386 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 386 D C 2.144 178.563 176.300 0.198 0.000 0.976 386 D CA 1.262 55.342 54.000 0.133 0.000 0.853 386 D CB 0.244 41.072 40.800 0.047 0.000 0.939 386 D HN 0.302 nan 8.370 nan 0.000 0.481 387 A N 0.215 123.160 122.820 0.209 0.000 1.872 387 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 387 A C 2.083 179.795 177.584 0.214 0.000 1.187 387 A CA 0.584 52.733 52.037 0.187 0.000 0.614 387 A CB -0.948 18.159 19.000 0.178 0.000 0.826 387 A HN 0.193 nan 8.150 nan 0.000 0.442 388 F N 0.315 120.354 119.950 0.148 0.000 2.065 388 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 388 F C 2.283 178.101 175.800 0.030 0.000 1.112 388 F CA 2.580 60.622 58.000 0.070 0.000 1.212 388 F CB -0.537 38.501 39.000 0.062 0.000 0.975 388 F HN 0.530 nan 8.300 nan 0.000 0.476 389 H N -0.190 119.037 119.070 0.261 0.000 2.265 389 H HA -0.224 4.332 4.556 -0.000 0.000 0.295 389 H C 2.214 177.578 175.328 0.060 0.000 1.084 389 H CA 2.478 58.603 56.048 0.129 0.000 1.261 389 H CB -0.495 29.318 29.762 0.085 0.000 1.360 389 H HN 0.217 nan 8.280 nan 0.000 0.487 390 E N -0.171 120.086 120.200 0.095 0.000 2.130 390 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 390 E C 2.251 178.849 176.600 -0.003 0.000 0.998 390 E CA 1.457 57.897 56.400 0.067 0.000 0.806 390 E CB -0.194 29.579 29.700 0.121 0.000 0.738 390 E HN 0.573 nan 8.360 nan 0.000 0.459 391 E N 0.012 120.171 120.200 -0.069 0.000 2.047 391 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 391 E C 1.955 178.446 176.600 -0.181 0.000 0.987 391 E CA 1.025 57.347 56.400 -0.130 0.000 0.799 391 E CB -0.348 29.227 29.700 -0.207 0.000 0.752 391 E HN 0.289 nan 8.360 nan 0.000 0.449 392 L N -0.357 120.692 121.223 -0.290 0.000 2.012 392 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 392 L C 2.419 179.215 176.870 -0.124 0.000 1.073 392 L CA 1.723 56.373 54.840 -0.317 0.000 0.748 392 L CB -0.656 41.058 42.059 -0.576 0.000 0.891 392 L HN 0.262 nan 8.230 nan 0.000 0.431 393 Y N 0.653 120.812 120.300 -0.236 0.000 2.145 393 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 393 Y C 2.912 178.791 175.900 -0.035 0.000 1.145 393 Y CA 1.641 59.674 58.100 -0.111 0.000 1.148 393 Y CB -0.332 38.030 38.460 -0.162 0.000 0.981 393 Y HN -0.002 nan 8.280 nan 0.000 0.507 394 R N 0.245 120.719 120.500 -0.044 0.000 2.097 394 R HA -0.240 4.100 4.340 -0.000 0.000 0.236 394 R C 2.395 178.633 176.300 -0.102 0.000 1.135 394 R CA 2.329 58.386 56.100 -0.071 0.000 0.934 394 R CB -0.266 30.024 30.300 -0.016 0.000 0.846 394 R HN 0.353 nan 8.270 nan 0.000 0.431 395 R N -0.246 120.209 120.500 -0.075 0.000 2.091 395 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 395 R C 2.371 178.663 176.300 -0.014 0.000 1.136 395 R CA 1.399 57.477 56.100 -0.036 0.000 0.959 395 R CB -0.455 29.822 30.300 -0.038 0.000 0.856 395 R HN 0.308 nan 8.270 nan 0.000 0.437 396 A N 1.443 124.228 122.820 -0.059 0.000 1.908 396 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 396 A C 2.223 179.759 177.584 -0.080 0.000 1.181 396 A CA 1.147 53.144 52.037 -0.066 0.000 0.627 396 A CB -0.531 18.427 19.000 -0.070 0.000 0.818 396 A HN 0.186 nan 8.150 nan 0.000 0.445 397 L N -0.912 120.172 121.223 -0.232 0.000 1.994 397 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 397 L C 3.169 180.019 176.870 -0.033 0.000 1.071 397 L CA 1.143 55.873 54.840 -0.183 0.000 0.745 397 L CB -0.571 41.328 42.059 -0.267 0.000 0.892 397 L HN 0.459 nan 8.230 nan 0.000 0.431 398 A N -0.180 122.627 122.820 -0.021 0.000 1.892 398 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 398 A C 2.183 179.804 177.584 0.061 0.000 1.188 398 A CA 2.032 54.075 52.037 0.011 0.000 0.631 398 A CB -1.064 17.941 19.000 0.008 0.000 0.822 398 A HN 0.453 nan 8.150 nan 0.000 0.447 399 F N 0.325 120.267 119.950 -0.013 0.000 2.126 399 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 399 F C 2.410 178.277 175.800 0.112 0.000 1.096 399 F CA 2.185 60.222 58.000 0.062 0.000 1.255 399 F CB -0.175 38.798 39.000 -0.045 0.000 0.997 399 F HN 0.219 nan 8.300 nan 0.000 0.479 400 R N 0.495 121.155 120.500 0.266 0.000 2.081 400 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 400 R C 2.143 178.495 176.300 0.086 0.000 1.131 400 R CA 2.080 58.303 56.100 0.205 0.000 0.960 400 R CB -0.356 30.068 30.300 0.206 0.000 0.856 400 R HN 0.422 nan 8.270 nan 0.000 0.436 401 E N 0.314 120.532 120.200 0.031 0.000 2.038 401 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 401 E C 1.400 177.939 176.600 -0.101 0.000 1.000 401 E CA 1.516 57.905 56.400 -0.019 0.000 0.803 401 E CB -0.152 29.532 29.700 -0.027 0.000 0.750 401 E HN 0.411 nan 8.360 nan 0.000 0.448 402 D N -0.329 119.962 120.400 -0.182 0.000 2.392 402 D HA -0.078 4.562 4.640 -0.000 0.000 0.228 402 D C 0.705 176.585 176.300 -0.700 0.000 1.003 402 D CA 0.899 54.669 54.000 -0.384 0.000 0.917 402 D CB 0.009 40.561 40.800 -0.414 0.000 0.890 402 D HN 0.329 nan 8.370 nan 0.000 0.532 403 H N -1.139 117.728 119.070 -0.338 0.000 2.750 403 H HA 0.222 4.778 4.556 -0.000 0.000 0.252 403 H C -0.205 175.040 175.328 -0.139 0.000 1.176 403 H CA 0.017 55.861 56.048 -0.340 0.000 0.987 403 H CB 0.776 30.166 29.762 -0.622 0.000 1.810 403 H HN -0.119 nan 8.280 nan 0.000 0.630 404 T N 1.482 116.042 114.554 0.009 0.000 2.824 404 T HA 0.466 4.816 4.350 -0.000 0.000 0.282 404 T C -0.134 174.572 174.700 0.010 0.000 0.993 404 T CA -0.661 61.500 62.100 0.101 0.000 0.967 404 T CB 2.391 71.348 68.868 0.147 0.000 0.960 404 T HN 0.244 nan 8.240 nan 0.000 0.441 405 R N 2.173 122.681 120.500 0.013 0.000 2.522 405 R HA 0.341 4.681 4.340 -0.000 0.000 0.283 405 R C -1.075 175.218 176.300 -0.011 0.000 1.074 405 R CA -0.767 55.321 56.100 -0.020 0.000 0.925 405 R CB 1.216 31.488 30.300 -0.047 0.000 1.205 405 R HN 0.503 nan 8.270 nan 0.000 0.436 406 K N 3.026 123.418 120.400 -0.013 0.000 2.298 406 K HA 0.262 4.582 4.320 -0.000 0.000 0.280 406 K C -0.180 176.427 176.600 0.011 0.000 1.032 406 K CA -0.378 55.900 56.287 -0.014 0.000 0.958 406 K CB 1.350 33.840 32.500 -0.018 0.000 0.978 406 K HN 0.419 nan 8.250 nan 0.000 0.472 407 V N -0.903 119.031 119.914 0.034 0.000 2.876 407 V HA 0.386 4.506 4.120 -0.000 0.000 0.312 407 V C -0.462 175.708 176.094 0.128 0.000 1.085 407 V CA -0.762 61.588 62.300 0.083 0.000 0.945 407 V CB 2.136 34.028 31.823 0.116 0.000 1.017 407 V HN 0.707 nan 8.190 nan 0.000 0.428 408 D N 1.181 121.669 120.400 0.146 0.000 2.500 408 D HA 0.162 4.802 4.640 -0.000 0.000 0.218 408 D C 0.688 177.085 176.300 0.161 0.000 1.140 408 D CA 0.956 55.069 54.000 0.188 0.000 0.830 408 D CB 1.450 42.359 40.800 0.182 0.000 1.055 408 D HN 0.900 nan 8.370 nan 0.000 0.512 409 T N -2.520 112.123 114.554 0.148 0.000 2.907 409 T HA 0.196 4.546 4.350 -0.000 0.000 0.292 409 T C 0.596 175.422 174.700 0.210 0.000 1.043 409 T CA -0.668 61.517 62.100 0.142 0.000 1.003 409 T CB 1.987 70.917 68.868 0.103 0.000 1.084 409 T HN -0.221 nan 8.240 nan 0.000 0.483 410 Y N 0.973 121.282 120.300 0.015 0.000 2.403 410 Y HA 0.005 4.555 4.550 -0.000 0.000 0.291 410 Y C 2.228 178.177 175.900 0.081 0.000 1.143 410 Y CA 1.416 59.511 58.100 -0.010 0.000 1.257 410 Y CB -0.174 38.237 38.460 -0.083 0.000 0.984 410 Y HN 0.959 nan 8.280 nan 0.000 0.550 411 E N -0.546 119.717 120.200 0.105 0.000 2.046 411 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 411 E C 2.303 178.924 176.600 0.035 0.000 0.982 411 E CA 0.994 57.405 56.400 0.018 0.000 0.800 411 E CB -0.162 29.554 29.700 0.027 0.000 0.756 411 E HN 0.392 nan 8.360 nan 0.000 0.449 412 A N 0.730 123.597 122.820 0.078 0.000 1.902 412 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 412 A C 1.994 179.625 177.584 0.079 0.000 1.181 412 A CA 1.225 53.300 52.037 0.062 0.000 0.623 412 A CB -0.903 18.139 19.000 0.070 0.000 0.818 412 A HN 0.519 nan 8.150 nan 0.000 0.443 413 F N 1.034 120.971 119.950 -0.021 0.000 2.069 413 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 413 F C 2.156 177.906 175.800 -0.084 0.000 1.113 413 F CA 2.316 60.295 58.000 -0.034 0.000 1.214 413 F CB -0.246 38.773 39.000 0.031 0.000 0.978 413 F HN 0.111 nan 8.300 nan 0.000 0.474 414 K N 0.080 120.578 120.400 0.163 0.000 2.160 414 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 414 K C 1.949 178.502 176.600 -0.079 0.000 1.047 414 K CA 2.007 58.292 56.287 -0.002 0.000 0.930 414 K CB -0.334 32.100 32.500 -0.109 0.000 0.720 414 K HN 0.521 nan 8.250 nan 0.000 0.450 415 E N 0.417 120.576 120.200 -0.068 0.000 2.046 415 E HA -0.116 4.233 4.350 -0.000 0.000 0.190 415 E C 2.155 178.689 176.600 -0.111 0.000 0.982 415 E CA 0.789 57.144 56.400 -0.076 0.000 0.800 415 E CB -0.098 29.570 29.700 -0.053 0.000 0.756 415 E HN 0.288 nan 8.360 nan 0.000 0.449 416 A N 1.687 124.423 122.820 -0.139 0.000 1.865 416 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 416 A C 2.507 179.969 177.584 -0.203 0.000 1.191 416 A CA 1.892 53.829 52.037 -0.166 0.000 0.623 416 A CB -1.134 17.758 19.000 -0.180 0.000 0.826 416 A HN 0.249 nan 8.150 nan 0.000 0.444 417 V N -2.748 116.975 119.914 -0.318 0.000 3.383 417 V HA -0.087 4.033 4.120 -0.000 0.000 0.272 417 V C 1.685 177.681 176.094 -0.163 0.000 1.181 417 V CA 2.242 64.382 62.300 -0.268 0.000 1.171 417 V CB -0.802 30.811 31.823 -0.350 0.000 0.800 417 V HN 0.500 nan 8.190 nan 0.000 0.515 418 Q N -0.371 119.347 119.800 -0.137 0.000 2.396 418 Q HA 0.163 4.503 4.340 -0.000 0.000 0.209 418 Q C 2.028 177.972 176.000 -0.092 0.000 0.906 418 Q CA 0.620 56.362 55.803 -0.102 0.000 0.927 418 Q CB 0.329 29.018 28.738 -0.082 0.000 1.069 418 Q HN 0.666 nan 8.270 nan 0.000 0.523 419 E N -1.763 118.384 120.200 -0.089 0.000 2.330 419 E HA 0.321 4.670 4.350 -0.000 0.000 0.200 419 E C 0.670 177.252 176.600 -0.031 0.000 0.922 419 E CA 0.892 57.271 56.400 -0.035 0.000 0.935 419 E CB 1.311 30.981 29.700 -0.049 0.000 0.917 419 E HN 0.248 nan 8.360 nan 0.000 0.491 420 G N 0.143 108.881 108.800 -0.103 0.000 2.600 420 G HA2 0.112 4.072 3.960 -0.000 0.000 0.103 420 G HA3 0.112 4.072 3.960 -0.000 0.000 0.103 420 G C -1.188 173.625 174.900 -0.143 0.000 1.090 420 G CA -0.915 44.074 45.100 -0.185 0.000 1.090 420 G HN 0.043 nan 8.290 nan 0.000 0.500 421 F N 2.075 122.004 119.950 -0.036 0.000 2.518 421 F HA 0.477 5.004 4.527 -0.000 0.000 0.359 421 F C 0.956 176.712 175.800 -0.074 0.000 1.118 421 F CA 0.430 58.406 58.000 -0.040 0.000 1.287 421 F CB 1.323 40.314 39.000 -0.016 0.000 1.132 421 F HN 0.548 nan 8.300 nan 0.000 0.587 422 A N 4.784 127.704 122.820 0.167 0.000 2.340 422 A HA 0.613 4.933 4.320 -0.000 0.000 0.297 422 A C -1.281 176.372 177.584 0.115 0.000 1.195 422 A CA -0.672 51.369 52.037 0.007 0.000 0.769 422 A CB 0.606 19.414 19.000 -0.320 0.000 1.163 422 A HN 0.557 nan 8.150 nan 0.000 0.472 423 L N 2.585 123.841 121.223 0.055 0.000 2.334 423 L HA 0.595 4.935 4.340 -0.000 0.000 0.286 423 L C 0.620 177.490 176.870 -0.002 0.000 1.108 423 L CA 0.429 55.283 54.840 0.023 0.000 0.875 423 L CB 0.163 42.188 42.059 -0.056 0.000 1.246 423 L HN 0.780 nan 8.230 nan 0.000 0.439 424 A N 2.773 125.655 122.820 0.103 0.000 2.423 424 A HA 0.828 5.148 4.320 -0.000 0.000 0.304 424 A C -0.878 176.740 177.584 0.057 0.000 1.104 424 A CA -0.525 51.539 52.037 0.045 0.000 0.757 424 A CB 0.797 19.854 19.000 0.096 0.000 1.313 424 A HN 0.272 nan 8.150 nan 0.000 0.423 425 F N 1.168 121.233 119.950 0.192 0.000 2.389 425 F HA 0.448 4.975 4.527 -0.000 0.000 0.337 425 F C 0.849 176.801 175.800 0.252 0.000 1.112 425 F CA 0.668 58.787 58.000 0.199 0.000 1.192 425 F CB 0.949 40.008 39.000 0.099 0.000 1.185 425 F HN 0.575 nan 8.300 nan 0.000 0.552 426 H N 1.527 120.867 119.070 0.450 0.000 2.894 426 H HA 0.190 4.746 4.556 -0.000 0.000 0.367 426 H C 0.451 175.942 175.328 0.272 0.000 1.144 426 H CA -0.826 55.443 56.048 0.368 0.000 1.180 426 H CB 2.107 32.177 29.762 0.514 0.000 1.758 426 H HN 0.858 nan 8.280 nan 0.000 0.541 427 C N 1.537 120.667 119.300 -0.283 0.000 2.432 427 C HA 0.231 4.691 4.460 -0.000 0.000 0.280 427 C C 1.762 176.781 174.990 0.049 0.000 1.353 427 C CA 0.732 59.683 59.018 -0.112 0.000 1.766 427 C CB -1.143 26.484 27.740 -0.188 0.000 1.924 427 C HN 1.026 nan 8.230 nan 0.000 0.509 428 G N 0.564 109.609 108.800 0.409 0.000 2.194 428 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.236 428 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.236 428 G C -0.297 174.753 174.900 0.251 0.000 0.987 428 G CA 0.399 45.670 45.100 0.285 0.000 0.635 428 G HN 0.706 nan 8.290 nan 0.000 0.520 429 D N 0.656 121.207 120.400 0.252 0.000 2.351 429 D HA 0.423 5.063 4.640 -0.000 0.000 0.251 429 D C 1.552 177.989 176.300 0.229 0.000 1.137 429 D CA -0.202 53.905 54.000 0.178 0.000 0.879 429 D CB 0.700 41.563 40.800 0.106 0.000 1.181 429 D HN 0.288 nan 8.370 nan 0.000 0.448 430 K N 2.631 123.120 120.400 0.147 0.000 2.097 430 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 430 K C 1.821 178.492 176.600 0.118 0.000 1.049 430 K CA 1.192 57.552 56.287 0.122 0.000 0.933 430 K CB -0.040 32.514 32.500 0.089 0.000 0.717 430 K HN 0.500 nan 8.250 nan 0.000 0.442 431 A N 1.143 124.025 122.820 0.103 0.000 1.883 431 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 431 A C 2.428 180.073 177.584 0.102 0.000 1.186 431 A CA 1.750 53.838 52.037 0.084 0.000 0.624 431 A CB -1.214 17.822 19.000 0.061 0.000 0.822 431 A HN 0.526 nan 8.150 nan 0.000 0.444 432 C N -0.582 118.798 119.300 0.134 0.000 2.432 432 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 432 C C 2.638 177.778 174.990 0.250 0.000 1.249 432 C CA 1.555 60.662 59.018 0.148 0.000 1.725 432 C CB -1.195 26.610 27.740 0.108 0.000 2.028 432 C HN 0.752 nan 8.230 nan 0.000 0.477 433 E N -0.044 120.346 120.200 0.317 0.000 2.085 433 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 433 E C 2.482 179.175 176.600 0.155 0.000 0.994 433 E CA 1.167 57.677 56.400 0.183 0.000 0.801 433 E CB -0.298 29.385 29.700 -0.027 0.000 0.743 433 E HN 0.599 nan 8.360 nan 0.000 0.453 434 R N 0.036 120.611 120.500 0.125 0.000 2.096 434 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 434 R C 2.404 178.772 176.300 0.112 0.000 1.127 434 R CA 0.790 56.954 56.100 0.106 0.000 0.968 434 R CB -0.099 30.253 30.300 0.086 0.000 0.861 434 R HN 0.239 nan 8.270 nan 0.000 0.440 435 L N 1.050 122.337 121.223 0.107 0.000 2.017 435 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 435 L C 2.293 179.239 176.870 0.127 0.000 1.073 435 L CA 1.723 56.619 54.840 0.094 0.000 0.745 435 L CB -0.847 41.247 42.059 0.058 0.000 0.894 435 L HN 0.309 nan 8.230 nan 0.000 0.432 436 I N -0.627 120.028 120.570 0.141 0.000 2.208 436 I HA -0.382 3.788 4.170 -0.000 0.000 0.245 436 I C 2.656 178.923 176.117 0.250 0.000 1.097 436 I CA 1.386 62.804 61.300 0.197 0.000 1.363 436 I CB -0.247 37.853 38.000 0.168 0.000 1.051 436 I HN 0.442 nan 8.210 nan 0.000 0.413 437 Q N 1.113 121.042 119.800 0.216 0.000 2.083 437 Q HA -0.222 4.118 4.340 -0.000 0.000 0.198 437 Q C 2.030 178.117 176.000 0.145 0.000 0.969 437 Q CA 1.501 57.418 55.803 0.190 0.000 0.838 437 Q CB 0.054 28.885 28.738 0.154 0.000 0.900 437 Q HN 0.506 nan 8.270 nan 0.000 0.436 438 E N 0.245 120.520 120.200 0.125 0.000 2.118 438 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 438 E C 1.857 178.518 176.600 0.102 0.000 0.992 438 E CA 1.488 57.947 56.400 0.099 0.000 0.804 438 E CB 0.077 29.828 29.700 0.086 0.000 0.741 438 E HN 0.472 nan 8.360 nan 0.000 0.458 439 E N -0.466 119.812 120.200 0.131 0.000 2.060 439 E HA -0.079 4.271 4.350 -0.000 0.000 0.189 439 E C 2.028 178.694 176.600 0.110 0.000 0.974 439 E CA 1.572 58.049 56.400 0.128 0.000 0.808 439 E CB 0.184 30.000 29.700 0.193 0.000 0.768 439 E HN 0.267 nan 8.360 nan 0.000 0.453 440 T N -2.709 111.940 114.554 0.159 0.000 3.010 440 T HA 0.014 4.364 4.350 -0.000 0.000 0.257 440 T C 1.238 176.019 174.700 0.134 0.000 1.020 440 T CA 0.693 62.882 62.100 0.148 0.000 0.938 440 T CB 0.303 69.336 68.868 0.276 0.000 1.049 440 T HN 0.239 nan 8.240 nan 0.000 0.522 441 T N -0.884 113.752 114.554 0.137 0.000 7.578 441 T HA -0.227 4.123 4.350 -0.000 0.000 0.299 441 T C 0.431 175.207 174.700 0.125 0.000 2.097 441 T CA 0.853 63.016 62.100 0.105 0.000 3.248 441 T CB -2.522 66.379 68.868 0.056 0.000 2.014 441 T HN 1.528 nan 8.240 nan 0.000 1.198 442 A N 1.264 124.208 122.820 0.206 0.000 2.340 442 A HA 0.696 5.016 4.320 -0.000 0.000 0.268 442 A C 0.789 178.558 177.584 0.309 0.000 1.100 442 A CA 0.291 52.480 52.037 0.254 0.000 0.803 442 A CB 0.670 19.889 19.000 0.364 0.000 1.043 442 A HN 1.521 nan 8.150 nan 0.000 0.488 443 T N -1.346 113.353 114.554 0.242 0.000 2.916 443 T HA 0.685 5.035 4.350 -0.000 0.000 0.292 443 T C -0.106 174.587 174.700 -0.011 0.000 1.064 443 T CA -0.205 61.981 62.100 0.144 0.000 1.011 443 T CB 1.029 69.937 68.868 0.068 0.000 1.152 443 T HN 0.906 nan 8.240 nan 0.000 0.510 444 T N 0.798 115.198 114.554 -0.258 0.000 2.832 444 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 444 T C 0.889 175.422 174.700 -0.279 0.000 0.968 444 T CA -1.017 60.723 62.100 -0.599 0.000 1.107 444 T CB 1.026 69.487 68.868 -0.679 0.000 0.916 444 T HN 0.512 nan 8.240 nan 0.000 0.517 445 R N 1.312 121.667 120.500 -0.242 0.000 2.105 445 R HA 0.294 4.634 4.340 -0.000 0.000 0.214 445 R C 1.072 177.277 176.300 -0.157 0.000 1.091 445 R CA 0.525 56.562 56.100 -0.105 0.000 1.007 445 R CB -1.143 29.160 30.300 0.005 0.000 0.912 445 R HN 0.967 nan 8.270 nan 0.000 0.450 446 C N -3.870 115.277 119.300 -0.257 0.000 3.045 446 C HA 0.437 4.897 4.460 -0.000 0.000 0.338 446 C C -0.943 173.839 174.990 -0.347 0.000 1.267 446 C CA -1.226 57.624 59.018 -0.279 0.000 1.177 446 C CB 0.882 28.466 27.740 -0.259 0.000 1.380 446 C HN -0.051 nan 8.230 nan 0.000 0.469 447 V N 3.265 122.963 119.914 -0.360 0.000 2.277 447 V HA 0.434 4.554 4.120 -0.000 0.000 0.269 447 V C -1.768 174.140 176.094 -0.310 0.000 1.036 447 V CA -0.911 61.181 62.300 -0.346 0.000 0.821 447 V CB 1.076 32.667 31.823 -0.385 0.000 1.052 447 V HN 0.864 nan 8.190 nan 0.000 0.462 448 P HA 0.001 nan 4.420 nan 0.000 0.264 448 P C 0.835 178.054 177.300 -0.135 0.000 1.183 448 P CA 0.394 63.329 63.100 -0.274 0.000 0.763 448 P CB 0.740 32.328 31.700 -0.188 0.000 0.807 449 F N 1.041 120.963 119.950 -0.046 0.000 2.075 449 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 449 F C 1.448 177.233 175.800 -0.024 0.000 1.113 449 F CA 1.081 59.060 58.000 -0.034 0.000 1.218 449 F CB -0.100 38.883 39.000 -0.028 0.000 0.984 449 F HN 0.289 nan 8.300 nan 0.000 0.472 450 E N 0.213 120.519 120.200 0.177 0.000 2.063 450 E HA 0.572 4.922 4.350 -0.000 0.000 0.265 450 E C -0.877 175.748 176.600 0.041 0.000 0.919 450 E CA -0.303 56.153 56.400 0.094 0.000 0.756 450 E CB 1.363 31.114 29.700 0.085 0.000 1.120 450 E HN 0.198 nan 8.360 nan 0.000 0.414 451 A N 3.191 126.031 122.820 0.033 0.000 2.547 451 A HA 0.329 4.649 4.320 -0.000 0.000 0.297 451 A C -0.718 176.880 177.584 0.024 0.000 1.056 451 A CA -0.835 51.206 52.037 0.008 0.000 0.688 451 A CB 1.140 20.128 19.000 -0.021 0.000 1.282 451 A HN 0.603 nan 8.150 nan 0.000 0.400 452 E N 3.365 123.576 120.200 0.019 0.000 2.585 452 E HA 0.082 4.431 4.350 -0.000 0.000 0.252 452 E C -1.820 174.812 176.600 0.053 0.000 0.981 452 E CA -0.955 55.465 56.400 0.033 0.000 0.943 452 E CB 0.392 30.110 29.700 0.029 0.000 0.923 452 E HN 0.362 nan 8.360 nan 0.000 0.486 453 P HA 0.029 nan 4.420 nan 0.000 0.264 453 P C -1.134 176.234 177.300 0.113 0.000 1.229 453 P CA 0.585 63.734 63.100 0.083 0.000 0.780 453 P CB 0.546 32.284 31.700 0.063 0.000 0.808 454 E N 1.892 122.201 120.200 0.181 0.000 2.343 454 E HA 0.464 4.814 4.350 -0.000 0.000 0.270 454 E C -1.029 175.753 176.600 0.303 0.000 0.895 454 E CA -0.703 55.868 56.400 0.285 0.000 0.767 454 E CB 1.722 31.695 29.700 0.455 0.000 1.248 454 E HN 0.295 nan 8.360 nan 0.000 0.440 455 E N 0.076 120.316 120.200 0.066 0.000 2.248 455 E HA 0.678 5.028 4.350 -0.000 0.000 0.267 455 E C -0.686 175.490 176.600 -0.707 0.000 0.877 455 E CA -0.323 55.944 56.400 -0.222 0.000 0.759 455 E CB 1.933 31.531 29.700 -0.171 0.000 1.182 455 E HN 0.619 nan 8.360 nan 0.000 0.418 456 G N 1.476 109.568 108.800 -1.180 0.000 2.791 456 G HA2 0.497 4.457 3.960 -0.000 0.000 0.158 456 G HA3 0.497 4.457 3.960 -0.000 0.000 0.158 456 G C -1.512 172.579 174.900 -1.347 0.000 1.193 456 G CA -0.546 43.704 45.100 -1.416 0.000 1.032 456 G HN 0.259 nan 8.290 nan 0.000 0.557 457 F N 0.124 119.802 119.950 -0.453 0.000 2.561 457 F HA 0.479 5.006 4.527 -0.000 0.000 0.313 457 F C 0.638 176.411 175.800 -0.046 0.000 1.126 457 F CA -0.830 57.063 58.000 -0.179 0.000 0.918 457 F CB 1.789 40.708 39.000 -0.134 0.000 1.199 457 F HN 0.536 nan 8.300 nan 0.000 0.444 458 C N 3.496 122.841 119.300 0.075 0.000 2.334 458 C HA -0.038 4.422 4.460 -0.000 0.000 0.395 458 C C 2.125 177.108 174.990 -0.011 0.000 1.507 458 C CA 0.255 59.270 59.018 -0.004 0.000 1.494 458 C CB -0.482 27.139 27.740 -0.197 0.000 2.509 458 C HN 0.872 nan 8.230 nan 0.000 0.599 459 V N 5.901 125.810 119.914 -0.010 0.000 2.828 459 V HA -0.111 4.009 4.120 -0.000 0.000 0.260 459 V C 2.207 178.123 176.094 -0.297 0.000 1.101 459 V CA 2.613 64.870 62.300 -0.071 0.000 1.123 459 V CB -0.689 31.081 31.823 -0.088 0.000 0.704 459 V HN 0.983 nan 8.190 nan 0.000 0.493 460 R N -0.186 120.054 120.500 -0.433 0.000 2.167 460 R HA 0.102 4.442 4.340 -0.000 0.000 0.195 460 R C 1.994 178.052 176.300 -0.403 0.000 1.027 460 R CA 1.752 57.436 56.100 -0.693 0.000 1.114 460 R CB -0.870 28.950 30.300 -0.800 0.000 1.075 460 R HN 0.627 nan 8.270 nan 0.000 0.538 461 C N -0.941 118.198 119.300 -0.268 0.000 3.038 461 C HA 0.626 5.086 4.460 -0.000 0.000 0.279 461 C C 1.594 176.525 174.990 -0.098 0.000 1.276 461 C CA 0.031 58.950 59.018 -0.166 0.000 1.697 461 C CB -0.040 27.617 27.740 -0.140 0.000 2.032 461 C HN 0.677 nan 8.230 nan 0.000 0.636 462 G N 1.371 110.128 108.800 -0.071 0.000 2.245 462 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 462 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 462 G C 0.396 175.367 174.900 0.117 0.000 0.985 462 G CA 0.430 45.532 45.100 0.003 0.000 0.625 462 G HN 0.748 nan 8.290 nan 0.000 0.536 463 R N 1.174 121.710 120.500 0.059 0.000 2.827 463 R HA 0.349 4.689 4.340 -0.000 0.000 0.269 463 R C -2.223 174.149 176.300 0.120 0.000 1.048 463 R CA -1.183 54.975 56.100 0.096 0.000 1.173 463 R CB -0.086 30.214 30.300 0.000 0.000 1.070 463 R HN 0.138 nan 8.270 nan 0.000 0.498 464 P HA -0.072 nan 4.420 nan 0.000 0.264 464 P C -0.496 176.671 177.300 -0.222 0.000 1.183 464 P CA 0.325 63.277 63.100 -0.246 0.000 0.763 464 P CB 0.627 32.222 31.700 -0.174 0.000 0.807 465 S N 2.168 117.673 115.700 -0.325 0.000 2.592 465 S HA 0.636 5.106 4.470 -0.000 0.000 0.271 465 S C 0.095 174.656 174.600 -0.064 0.000 1.326 465 S CA -0.513 57.623 58.200 -0.107 0.000 1.024 465 S CB 0.708 63.877 63.200 -0.052 0.000 0.921 465 S HN 0.527 nan 8.310 nan 0.000 0.527 466 A N 0.961 123.786 122.820 0.008 0.000 2.373 466 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 466 A C -0.109 177.468 177.584 -0.011 0.000 1.171 466 A CA -0.794 51.130 52.037 -0.189 0.000 0.922 466 A CB -0.482 18.175 19.000 -0.570 0.000 1.400 466 A HN 1.492 nan 8.150 nan 0.000 0.474 467 Y N -1.881 118.468 120.300 0.082 0.000 4.893 467 Y HA -0.304 4.246 4.550 -0.000 0.000 0.257 467 Y C 1.683 177.627 175.900 0.074 0.000 0.958 467 Y CA 1.614 59.759 58.100 0.075 0.000 1.897 467 Y CB -1.743 36.767 38.460 0.083 0.000 1.352 467 Y HN 2.215 nan 8.280 nan 0.000 0.499 468 G N 0.782 109.695 108.800 0.187 0.000 2.168 468 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 468 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 468 G C 0.070 175.084 174.900 0.189 0.000 0.997 468 G CA 1.208 46.395 45.100 0.146 0.000 0.708 468 G HN 0.929 nan 8.290 nan 0.000 0.520 469 K N -2.154 118.398 120.400 0.254 0.000 2.617 469 K HA 0.618 4.938 4.320 -0.000 0.000 0.293 469 K C -0.494 176.197 176.600 0.152 0.000 1.034 469 K CA -1.330 55.072 56.287 0.192 0.000 0.884 469 K CB 1.037 33.599 32.500 0.103 0.000 1.541 469 K HN 0.098 nan 8.250 nan 0.000 0.409 470 R N 0.964 121.423 120.500 -0.070 0.000 2.438 470 R HA 0.304 4.643 4.340 -0.000 0.000 0.287 470 R C -0.306 175.954 176.300 -0.066 0.000 1.077 470 R CA -0.594 55.374 56.100 -0.219 0.000 1.034 470 R CB 1.161 31.218 30.300 -0.405 0.000 0.993 470 R HN 0.316 nan 8.270 nan 0.000 0.459 471 V N 3.683 123.620 119.914 0.039 0.000 2.686 471 V HA 0.134 4.253 4.120 -0.000 0.000 0.295 471 V C 0.250 176.362 176.094 0.031 0.000 1.057 471 V CA -0.651 61.617 62.300 -0.054 0.000 1.012 471 V CB 1.776 33.530 31.823 -0.116 0.000 1.006 471 V HN 0.441 nan 8.190 nan 0.000 0.477 472 V N 4.954 124.773 119.914 -0.158 0.000 2.432 472 V HA 0.351 4.470 4.120 -0.000 0.000 0.271 472 V C -0.285 175.761 176.094 -0.079 0.000 1.046 472 V CA 0.120 62.347 62.300 -0.123 0.000 0.945 472 V CB 0.382 31.997 31.823 -0.345 0.000 0.992 472 V HN 0.587 nan 8.190 nan 0.000 0.471 473 F N 2.428 122.402 119.950 0.041 0.000 2.575 473 F HA 0.939 5.465 4.527 -0.000 0.000 0.330 473 F C 0.381 176.248 175.800 0.110 0.000 1.056 473 F CA -0.143 57.917 58.000 0.100 0.000 0.964 473 F CB 2.083 41.192 39.000 0.181 0.000 1.258 473 F HN 0.664 nan 8.300 nan 0.000 0.484 474 A N 0.914 123.896 122.820 0.271 0.000 2.481 474 A HA 0.427 4.747 4.320 -0.000 0.000 0.295 474 A C -1.814 175.804 177.584 0.057 0.000 0.986 474 A CA -1.166 50.938 52.037 0.111 0.000 0.617 474 A CB 0.775 19.854 19.000 0.131 0.000 1.364 474 A HN 0.597 nan 8.150 nan 0.000 0.452 475 K N 0.454 120.831 120.400 -0.039 0.000 2.258 475 K HA 0.606 4.926 4.320 -0.000 0.000 0.284 475 K C 0.080 176.611 176.600 -0.116 0.000 1.051 475 K CA 0.355 56.602 56.287 -0.065 0.000 0.923 475 K CB 1.553 33.984 32.500 -0.115 0.000 1.046 475 K HN 0.999 nan 8.250 nan 0.000 0.474 476 A N 3.231 126.000 122.820 -0.084 0.000 2.350 476 A HA 0.540 4.860 4.320 -0.000 0.000 0.318 476 A C -1.204 176.301 177.584 -0.132 0.000 1.132 476 A CA -0.664 51.324 52.037 -0.082 0.000 0.811 476 A CB 0.455 19.471 19.000 0.027 0.000 1.313 476 A HN 0.590 nan 8.150 nan 0.000 0.454 477 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 477 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 477 Y CA 0.000 58.096 58.100 -0.008 0.000 1.940 477 Y CB 0.000 38.442 38.460 -0.029 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758