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 2i3d_1_B DATA FIRST_RESID 2 DATA SEQUENCE PEVIFNGPAG RLEGRYQPSK EKSAPIAIIL HPHPQFGGTX NNQIVYQLFY DATA SEQUENCE LFQKRGFTTL RFNFRSIGRS QGEFDHGAGE LSDAASALDW VQSLHPDSKS DATA SEQUENCE CWVAGYSFGA WIGXQLLXRR PEIEGFXSIA PQPNTYDFSF LAPCPSSGLI DATA SEQUENCE INGDADKVAP EKDVNGLVEK LKTQKGILIT HRTLPGANHF FNGKVDELXG DATA SEQUENCE ECEDYLDRRL NGELVPEPA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.452 177.300 0.253 0.000 1.155 2 P CA 0.000 63.240 63.100 0.234 0.000 0.800 2 P CB 0.000 31.828 31.700 0.213 0.000 0.726 3 E N 1.775 122.083 120.200 0.180 0.000 2.351 3 E HA 0.375 4.717 4.350 -0.013 0.000 0.266 3 E C 0.415 177.125 176.600 0.183 0.000 1.031 3 E CA -0.025 56.465 56.400 0.150 0.000 0.911 3 E CB 0.972 30.730 29.700 0.097 0.000 0.986 3 E HN 0.314 nan 8.360 nan 0.000 0.446 4 V N 0.671 120.688 119.914 0.172 0.000 2.962 4 V HA 0.639 4.751 4.120 -0.013 0.000 0.313 4 V C -0.658 175.451 176.094 0.024 0.000 1.099 4 V CA -1.008 61.377 62.300 0.142 0.000 0.971 4 V CB 2.004 33.929 31.823 0.171 0.000 1.028 4 V HN 0.431 nan 8.190 nan 0.000 0.430 5 I N 4.002 124.558 120.570 -0.023 0.000 2.498 5 I HA 0.689 4.851 4.170 -0.013 0.000 0.290 5 I C -0.601 175.408 176.117 -0.181 0.000 1.032 5 I CA -0.133 61.074 61.300 -0.153 0.000 1.073 5 I CB 1.558 39.498 38.000 -0.100 0.000 1.251 5 I HN 0.973 nan 8.210 nan 0.000 0.426 6 F N 3.516 123.204 119.950 -0.437 0.000 2.675 6 F HA 0.604 5.125 4.527 -0.010 0.000 0.324 6 F C -0.630 174.992 175.800 -0.296 0.000 1.106 6 F CA -1.130 56.561 58.000 -0.516 0.000 0.970 6 F CB 0.939 39.181 39.000 -1.264 0.000 1.385 6 F HN 0.181 nan 8.300 nan 0.000 0.489 7 N N 0.508 119.198 118.700 -0.018 0.000 2.434 7 N HA 0.532 5.265 4.740 -0.013 0.000 0.272 7 N C -0.161 175.341 175.510 -0.013 0.000 1.040 7 N CA -0.150 52.869 53.050 -0.052 0.000 0.956 7 N CB 1.680 40.178 38.487 0.019 0.000 1.108 7 N HN 1.036 nan 8.380 nan 0.000 0.481 8 G N 1.127 109.867 108.800 -0.100 0.000 2.667 8 G HA2 0.413 4.365 3.960 -0.013 0.000 0.310 8 G HA3 0.413 4.365 3.960 -0.013 0.000 0.310 8 G C -1.687 173.200 174.900 -0.022 0.000 1.259 8 G CA -1.228 43.848 45.100 -0.041 0.000 1.019 8 G HN 0.251 nan 8.290 nan 0.000 0.496 9 P HA 0.007 nan 4.420 nan 0.000 0.219 9 P C 1.298 178.589 177.300 -0.014 0.000 1.146 9 P CA 1.639 64.734 63.100 -0.009 0.000 0.808 9 P CB 0.349 32.042 31.700 -0.010 0.000 0.779 10 A N -1.933 120.876 122.820 -0.018 0.000 2.348 10 A HA 0.603 4.915 4.320 -0.013 0.000 0.224 10 A C 1.067 178.637 177.584 -0.023 0.000 1.227 10 A CA 0.662 52.690 52.037 -0.015 0.000 0.885 10 A CB -0.194 18.801 19.000 -0.007 0.000 0.933 10 A HN 0.310 nan 8.150 nan 0.000 0.506 11 G N -0.527 108.250 108.800 -0.039 0.000 2.265 11 G HA2 0.038 3.990 3.960 -0.013 0.000 0.246 11 G HA3 0.038 3.990 3.960 -0.013 0.000 0.246 11 G C -0.746 174.093 174.900 -0.102 0.000 1.299 11 G CA -0.873 44.195 45.100 -0.053 0.000 1.117 11 G HN 0.397 nan 8.290 nan 0.000 0.485 12 R N -0.403 120.029 120.500 -0.115 0.000 2.543 12 R HA 0.562 4.895 4.340 -0.013 0.000 0.277 12 R C -0.253 175.885 176.300 -0.270 0.000 1.074 12 R CA 0.036 56.019 56.100 -0.195 0.000 1.076 12 R CB 0.384 30.595 30.300 -0.148 0.000 0.993 12 R HN 0.393 nan 8.270 nan 0.000 0.459 13 L N 1.847 122.748 121.223 -0.536 0.000 2.341 13 L HA 0.337 4.669 4.340 -0.013 0.000 0.278 13 L C -0.006 176.437 176.870 -0.713 0.000 1.005 13 L CA -0.545 53.900 54.840 -0.660 0.000 0.818 13 L CB 1.882 43.296 42.059 -1.075 0.000 1.259 13 L HN 0.596 nan 8.230 nan 0.000 0.418 14 E N 1.967 121.989 120.200 -0.296 0.000 2.259 14 E HA 0.603 4.946 4.350 -0.013 0.000 0.281 14 E C -0.537 176.073 176.600 0.017 0.000 1.027 14 E CA -0.356 55.961 56.400 -0.140 0.000 0.838 14 E CB 1.491 31.162 29.700 -0.048 0.000 1.066 14 E HN 0.733 nan 8.360 nan 0.000 0.401 15 G N 3.172 112.030 108.800 0.097 0.000 2.725 15 G HA2 0.507 4.459 3.960 -0.013 0.000 0.288 15 G HA3 0.507 4.459 3.960 -0.013 0.000 0.288 15 G C -1.272 173.758 174.900 0.217 0.000 1.399 15 G CA -0.780 44.481 45.100 0.270 0.000 0.859 15 G HN 0.394 nan 8.290 nan 0.000 0.479 16 R N -0.333 120.321 120.500 0.257 0.000 2.532 16 R HA 0.381 4.713 4.340 -0.013 0.000 0.297 16 R C -2.053 174.536 176.300 0.483 0.000 0.984 16 R CA -0.736 55.500 56.100 0.227 0.000 0.884 16 R CB 2.019 32.292 30.300 -0.045 0.000 1.182 16 R HN 0.618 nan 8.270 nan 0.000 0.442 17 Y N 2.082 122.615 120.300 0.389 0.000 2.373 17 Y HA 0.329 4.869 4.550 -0.016 0.000 0.336 17 Y C -1.207 174.941 175.900 0.414 0.000 0.979 17 Y CA -0.666 57.712 58.100 0.462 0.000 1.080 17 Y CB 1.926 40.673 38.460 0.480 0.000 1.190 17 Y HN 0.357 nan 8.280 nan 0.000 0.446 18 Q N 8.652 128.444 119.800 -0.013 0.000 2.347 18 Q HA 0.342 4.675 4.340 -0.013 0.000 0.265 18 Q C -2.854 172.884 176.000 -0.437 0.000 1.024 18 Q CA -1.970 53.699 55.803 -0.225 0.000 0.731 18 Q CB 2.373 31.124 28.738 0.022 0.000 1.245 18 Q HN 0.519 nan 8.270 nan 0.000 0.472 19 P HA 0.035 nan 4.420 nan 0.000 0.274 19 P C 0.062 177.261 177.300 -0.169 0.000 1.231 19 P CA -0.144 62.753 63.100 -0.338 0.000 0.790 19 P CB 1.076 32.715 31.700 -0.101 0.000 0.951 20 S N 1.262 116.872 115.700 -0.151 0.000 2.562 20 S HA 0.036 4.498 4.470 -0.013 0.000 0.281 20 S C 1.307 175.878 174.600 -0.047 0.000 1.333 20 S CA -0.356 57.784 58.200 -0.101 0.000 1.052 20 S CB -0.089 63.039 63.200 -0.121 0.000 0.884 20 S HN 0.268 nan 8.310 nan 0.000 0.506 21 K N 2.065 122.436 120.400 -0.048 0.000 2.442 21 K HA 0.002 4.315 4.320 -0.013 0.000 0.198 21 K C 0.417 177.001 176.600 -0.028 0.000 1.044 21 K CA 0.891 57.160 56.287 -0.030 0.000 0.948 21 K CB 0.026 32.506 32.500 -0.033 0.000 0.762 21 K HN 0.658 nan 8.250 nan 0.000 0.472 22 E N 0.818 120.993 120.200 -0.041 0.000 2.264 22 E HA 0.239 4.581 4.350 -0.013 0.000 0.260 22 E C -0.872 175.711 176.600 -0.028 0.000 0.961 22 E CA -0.972 55.402 56.400 -0.043 0.000 0.834 22 E CB 1.163 30.822 29.700 -0.069 0.000 1.230 22 E HN -0.242 nan 8.360 nan 0.000 0.412 23 K N 0.410 120.793 120.400 -0.028 0.000 2.227 23 K HA 0.262 4.574 4.320 -0.013 0.000 0.280 23 K C -0.320 176.265 176.600 -0.024 0.000 1.041 23 K CA -0.237 56.042 56.287 -0.015 0.000 0.905 23 K CB 1.129 33.618 32.500 -0.017 0.000 1.068 23 K HN 0.490 nan 8.250 nan 0.000 0.470 24 S N 0.180 115.876 115.700 -0.006 0.000 3.586 24 S HA -0.216 4.246 4.470 -0.013 0.000 0.309 24 S C 0.288 174.852 174.600 -0.059 0.000 1.195 24 S CA 0.656 58.845 58.200 -0.019 0.000 0.895 24 S CB -1.523 61.661 63.200 -0.026 0.000 0.983 24 S HN 0.847 nan 8.310 nan 0.000 0.563 25 A N 2.060 124.831 122.820 -0.081 0.000 2.483 25 A HA 0.490 4.802 4.320 -0.013 0.000 0.238 25 A C -1.207 176.258 177.584 -0.198 0.000 1.070 25 A CA -0.700 51.235 52.037 -0.170 0.000 0.770 25 A CB 0.007 18.899 19.000 -0.179 0.000 1.008 25 A HN 0.297 nan 8.150 nan 0.000 0.497 26 P HA 0.260 nan 4.420 nan 0.000 0.272 26 P C -0.683 176.558 177.300 -0.099 0.000 1.223 26 P CA 0.133 63.085 63.100 -0.247 0.000 0.784 26 P CB 0.575 31.971 31.700 -0.507 0.000 0.923 27 I N 1.016 121.644 120.570 0.095 0.000 2.385 27 I HA 0.467 4.630 4.170 -0.013 0.000 0.294 27 I C 0.480 176.762 176.117 0.276 0.000 0.988 27 I CA -0.650 60.735 61.300 0.142 0.000 1.265 27 I CB 1.423 39.461 38.000 0.064 0.000 1.388 27 I HN 0.332 nan 8.210 nan 0.000 0.480 28 A N 7.510 130.407 122.820 0.127 0.000 2.330 28 A HA 0.774 5.087 4.320 -0.013 0.000 0.313 28 A C -0.807 176.697 177.584 -0.133 0.000 1.124 28 A CA -0.497 51.415 52.037 -0.209 0.000 0.774 28 A CB 0.838 19.323 19.000 -0.859 0.000 1.198 28 A HN 0.492 nan 8.150 nan 0.000 0.465 29 I N 3.828 124.350 120.570 -0.081 0.000 2.404 29 I HA 0.395 4.557 4.170 -0.013 0.000 0.293 29 I C -0.656 175.486 176.117 0.042 0.000 0.992 29 I CA -0.541 60.800 61.300 0.068 0.000 1.149 29 I CB 1.424 39.508 38.000 0.141 0.000 1.315 29 I HN 0.388 nan 8.210 nan 0.000 0.446 30 I N 6.892 127.537 120.570 0.125 0.000 2.406 30 I HA 0.442 4.604 4.170 -0.013 0.000 0.290 30 I C -0.453 175.694 176.117 0.051 0.000 0.999 30 I CA -0.842 60.526 61.300 0.115 0.000 1.124 30 I CB 1.553 39.675 38.000 0.203 0.000 1.289 30 I HN 0.232 nan 8.210 nan 0.000 0.441 31 L N 6.302 127.552 121.223 0.044 0.000 2.341 31 L HA 0.439 4.772 4.340 -0.013 0.000 0.278 31 L C 0.086 176.994 176.870 0.063 0.000 1.005 31 L CA -0.478 54.300 54.840 -0.104 0.000 0.818 31 L CB 1.263 43.361 42.059 0.066 0.000 1.259 31 L HN 0.645 nan 8.230 nan 0.000 0.418 32 H N 1.394 120.444 119.070 -0.034 0.000 2.517 32 H HA 0.743 5.292 4.556 -0.013 0.000 0.346 32 H C -2.707 172.845 175.328 0.373 0.000 1.222 32 H CA -2.628 53.516 56.048 0.161 0.000 1.314 32 H CB 0.375 30.158 29.762 0.037 0.000 1.609 32 H HN 0.327 nan 8.280 nan 0.000 0.571 33 P HA 0.005 nan 4.420 nan 0.000 0.274 33 P C -0.141 177.481 177.300 0.538 0.000 1.260 33 P CA -0.150 63.212 63.100 0.438 0.000 0.793 33 P CB 0.331 32.136 31.700 0.175 0.000 1.048 34 H N 2.455 121.693 119.070 0.280 0.000 2.790 34 H HA 0.017 4.565 4.556 -0.013 0.000 0.358 34 H C -1.285 173.967 175.328 -0.126 0.000 1.103 34 H CA -1.057 54.902 56.048 -0.147 0.000 1.426 34 H CB 0.512 30.187 29.762 -0.146 0.000 1.424 34 H HN 0.242 nan 8.280 nan 0.000 0.599 35 P HA -0.183 nan 4.420 nan 0.000 0.221 35 P C 1.167 178.425 177.300 -0.070 0.000 1.145 35 P CA 1.311 64.255 63.100 -0.260 0.000 0.795 35 P CB -0.015 31.390 31.700 -0.492 0.000 0.775 36 Q N -0.909 118.949 119.800 0.096 0.000 2.224 36 Q HA -0.108 4.225 4.340 -0.013 0.000 0.203 36 Q C 0.803 176.599 176.000 -0.340 0.000 0.970 36 Q CA 1.226 56.896 55.803 -0.221 0.000 0.865 36 Q CB -0.736 27.709 28.738 -0.488 0.000 0.922 36 Q HN 0.171 nan 8.270 nan 0.000 0.445 37 F N 0.460 120.491 119.950 0.135 0.000 2.668 37 F HA 0.439 4.958 4.527 -0.013 0.000 0.297 37 F C 1.144 177.024 175.800 0.133 0.000 1.124 37 F CA -0.057 58.058 58.000 0.192 0.000 1.353 37 F CB 0.867 40.092 39.000 0.375 0.000 0.992 37 F HN 0.238 nan 8.300 nan 0.000 0.524 38 G N 0.442 109.338 108.800 0.160 0.000 2.176 38 G HA2 -0.209 3.743 3.960 -0.013 0.000 0.252 38 G HA3 -0.209 3.743 3.960 -0.013 0.000 0.252 38 G C 0.713 175.668 174.900 0.092 0.000 1.024 38 G CA -0.150 45.001 45.100 0.086 0.000 0.755 38 G HN 0.772 nan 8.290 nan 0.000 0.507 39 G N 0.063 108.939 108.800 0.128 0.000 2.343 39 G HA2 0.652 4.605 3.960 -0.013 0.000 0.254 39 G HA3 0.652 4.605 3.960 -0.013 0.000 0.254 39 G C 0.439 175.205 174.900 -0.223 0.000 1.277 39 G CA 1.366 46.545 45.100 0.132 0.000 0.909 39 G HN 1.656 nan 8.290 nan 0.000 0.502 43 N N 1.379 120.122 118.700 0.072 0.000 2.151 43 N HA -0.141 4.591 4.740 -0.013 0.000 0.265 43 N C 1.202 176.816 175.510 0.174 0.000 1.254 43 N CA 0.497 53.636 53.050 0.149 0.000 0.823 43 N CB 0.581 39.218 38.487 0.251 0.000 1.061 43 N HN 0.205 nan 8.380 nan 0.000 0.472 44 Q N 2.786 122.677 119.800 0.151 0.000 2.124 44 Q HA -0.046 4.287 4.340 -0.013 0.000 0.202 44 Q C 1.362 177.457 176.000 0.160 0.000 0.977 44 Q CA 1.552 57.445 55.803 0.150 0.000 0.850 44 Q CB 0.022 28.818 28.738 0.097 0.000 0.901 44 Q HN 0.770 nan 8.270 nan 0.000 0.429 45 I N -0.913 119.719 120.570 0.104 0.000 2.226 45 I HA -0.257 3.905 4.170 -0.013 0.000 0.245 45 I C 1.975 178.139 176.117 0.078 0.000 1.100 45 I CA 0.788 62.073 61.300 -0.024 0.000 1.374 45 I CB -0.275 37.521 38.000 -0.339 0.000 1.057 45 I HN 0.052 nan 8.210 nan 0.000 0.413 46 V N 0.344 120.379 119.914 0.201 0.000 2.287 46 V HA -0.341 3.771 4.120 -0.013 0.000 0.248 46 V C 2.312 178.539 176.094 0.222 0.000 1.053 46 V CA 2.145 64.586 62.300 0.235 0.000 1.027 46 V CB -0.883 31.097 31.823 0.263 0.000 0.646 46 V HN 0.409 nan 8.190 nan 0.000 0.447 47 Y N 0.967 121.337 120.300 0.117 0.000 2.128 47 Y HA -0.267 4.276 4.550 -0.012 0.000 0.284 47 Y C 2.755 178.782 175.900 0.211 0.000 1.154 47 Y CA 1.985 60.149 58.100 0.108 0.000 1.149 47 Y CB -0.311 38.160 38.460 0.019 0.000 0.976 47 Y HN 0.208 nan 8.280 nan 0.000 0.505 48 Q N 0.204 120.065 119.800 0.101 0.000 2.124 48 Q HA -0.177 4.156 4.340 -0.013 0.000 0.202 48 Q C 2.461 178.494 176.000 0.055 0.000 0.977 48 Q CA 1.777 57.611 55.803 0.052 0.000 0.850 48 Q CB -0.556 28.229 28.738 0.077 0.000 0.901 48 Q HN 0.570 nan 8.270 nan 0.000 0.429 49 L N -0.498 120.781 121.223 0.093 0.000 2.017 49 L HA -0.177 4.155 4.340 -0.013 0.000 0.208 49 L C 2.336 179.354 176.870 0.247 0.000 1.073 49 L CA 1.192 56.127 54.840 0.157 0.000 0.745 49 L CB -0.591 41.594 42.059 0.210 0.000 0.894 49 L HN 0.115 nan 8.230 nan 0.000 0.432 50 F N -0.310 119.666 119.950 0.043 0.000 2.065 50 F HA -0.384 4.136 4.527 -0.011 0.000 0.298 50 F C 2.584 178.369 175.800 -0.024 0.000 1.112 50 F CA 1.903 59.914 58.000 0.019 0.000 1.212 50 F CB -0.418 38.557 39.000 -0.042 0.000 0.975 50 F HN 0.003 nan 8.300 nan 0.000 0.476 51 Y N 0.329 120.609 120.300 -0.033 0.000 2.224 51 Y HA -0.209 4.334 4.550 -0.011 0.000 0.289 51 Y C 2.137 177.948 175.900 -0.149 0.000 1.146 51 Y CA 1.619 59.644 58.100 -0.126 0.000 1.182 51 Y CB -0.717 37.591 38.460 -0.253 0.000 0.983 51 Y HN 0.239 nan 8.280 nan 0.000 0.524 52 L N -0.469 120.661 121.223 -0.154 0.000 1.989 52 L HA -0.242 4.090 4.340 -0.013 0.000 0.211 52 L C 2.045 178.611 176.870 -0.507 0.000 1.071 52 L CA 2.031 56.657 54.840 -0.356 0.000 0.749 52 L CB -1.330 40.492 42.059 -0.395 0.000 0.890 52 L HN 0.199 nan 8.230 nan 0.000 0.431 53 F N -0.378 119.311 119.950 -0.435 0.000 2.186 53 F HA -0.199 4.320 4.527 -0.014 0.000 0.299 53 F C 2.730 178.315 175.800 -0.359 0.000 1.090 53 F CA 1.758 59.415 58.000 -0.572 0.000 1.307 53 F CB -0.760 37.794 39.000 -0.742 0.000 1.019 53 F HN 0.288 nan 8.300 nan 0.000 0.489 54 Q N 1.618 121.258 119.800 -0.268 0.000 2.050 54 Q HA -0.219 4.114 4.340 -0.013 0.000 0.202 54 Q C 1.895 177.744 176.000 -0.253 0.000 0.980 54 Q CA 1.731 57.364 55.803 -0.282 0.000 0.840 54 Q CB -0.329 28.189 28.738 -0.366 0.000 0.898 54 Q HN 0.373 nan 8.270 nan 0.000 0.424 55 K N -0.201 119.961 120.400 -0.397 0.000 2.209 55 K HA -0.059 4.254 4.320 -0.013 0.000 0.204 55 K C 1.653 178.125 176.600 -0.215 0.000 1.048 55 K CA 0.657 56.728 56.287 -0.361 0.000 0.940 55 K CB 0.113 32.319 32.500 -0.490 0.000 0.729 55 K HN 0.029 nan 8.250 nan 0.000 0.451 56 R N -0.170 120.230 120.500 -0.167 0.000 2.391 56 R HA 0.082 4.414 4.340 -0.013 0.000 0.249 56 R C 0.787 177.109 176.300 0.036 0.000 0.957 56 R CA 0.441 56.500 56.100 -0.068 0.000 1.093 56 R CB 0.152 30.393 30.300 -0.098 0.000 1.156 56 R HN 0.437 nan 8.270 nan 0.000 0.526 57 G N 0.609 109.408 108.800 -0.002 0.000 2.141 57 G HA2 -0.280 3.672 3.960 -0.013 0.000 0.242 57 G HA3 -0.280 3.672 3.960 -0.013 0.000 0.242 57 G C -0.069 174.793 174.900 -0.064 0.000 0.982 57 G CA -0.326 44.741 45.100 -0.055 0.000 0.662 57 G HN 0.228 nan 8.290 nan 0.000 0.527 58 F N 1.538 121.407 119.950 -0.135 0.000 2.418 58 F HA 0.498 5.021 4.527 -0.007 0.000 0.341 58 F C 1.445 177.137 175.800 -0.179 0.000 1.120 58 F CA 0.160 58.089 58.000 -0.119 0.000 1.232 58 F CB 1.005 39.974 39.000 -0.052 0.000 1.175 58 F HN -0.071 nan 8.300 nan 0.000 0.569 59 T N 2.446 116.969 114.554 -0.051 0.000 2.799 59 T HA 0.303 4.645 4.350 -0.013 0.000 0.296 59 T C -0.140 174.531 174.700 -0.048 0.000 0.947 59 T CA -0.023 61.982 62.100 -0.158 0.000 1.141 59 T CB 0.026 68.648 68.868 -0.411 0.000 0.891 59 T HN 0.523 nan 8.240 nan 0.000 0.533 60 T N 4.287 118.788 114.554 -0.088 0.000 2.861 60 T HA 0.611 4.954 4.350 -0.013 0.000 0.287 60 T C -1.096 173.686 174.700 0.136 0.000 1.003 60 T CA -0.681 61.325 62.100 -0.157 0.000 0.977 60 T CB 1.532 70.001 68.868 -0.665 0.000 0.996 60 T HN 0.360 nan 8.240 nan 0.000 0.448 61 L N 3.878 125.274 121.223 0.288 0.000 2.409 61 L HA 0.690 5.023 4.340 -0.013 0.000 0.272 61 L C -0.463 176.744 176.870 0.562 0.000 0.980 61 L CA -0.599 54.570 54.840 0.549 0.000 0.826 61 L CB 1.392 43.711 42.059 0.434 0.000 1.268 61 L HN 0.736 nan 8.230 nan 0.000 0.407 62 R N 3.653 124.532 120.500 0.631 0.000 2.732 62 R HA 0.886 5.219 4.340 -0.013 0.000 0.278 62 R C -1.399 175.138 176.300 0.396 0.000 0.976 62 R CA -0.624 55.717 56.100 0.402 0.000 0.963 62 R CB 1.701 32.155 30.300 0.256 0.000 1.150 62 R HN 0.580 nan 8.270 nan 0.000 0.478 63 F N -1.488 118.534 119.950 0.119 0.000 2.686 63 F HA 0.483 5.003 4.527 -0.012 0.000 0.311 63 F C -1.591 174.232 175.800 0.038 0.000 1.128 63 F CA -1.475 56.581 58.000 0.093 0.000 0.946 63 F CB 1.410 40.526 39.000 0.193 0.000 1.336 63 F HN 0.304 nan 8.300 nan 0.000 0.457 64 N N 1.574 120.329 118.700 0.092 0.000 2.444 64 N HA 0.314 5.046 4.740 -0.013 0.000 0.271 64 N C -0.874 174.758 175.510 0.204 0.000 1.069 64 N CA -0.256 52.854 53.050 0.101 0.000 0.965 64 N CB 0.633 39.176 38.487 0.093 0.000 1.092 64 N HN 0.429 nan 8.380 nan 0.000 0.476 65 F N 1.307 121.444 119.950 0.311 0.000 2.539 65 F HA 0.034 4.553 4.527 -0.013 0.000 0.340 65 F C 1.660 177.609 175.800 0.248 0.000 1.185 65 F CA -0.365 57.787 58.000 0.253 0.000 1.333 65 F CB 0.309 39.423 39.000 0.190 0.000 1.152 65 F HN 0.329 nan 8.300 nan 0.000 0.602 66 R N 0.705 121.442 120.500 0.396 0.000 2.538 66 R HA 0.085 4.417 4.340 -0.013 0.000 0.273 66 R C 0.763 177.224 176.300 0.268 0.000 0.967 66 R CA 0.826 57.054 56.100 0.213 0.000 1.101 66 R CB -0.234 30.122 30.300 0.093 0.000 0.908 66 R HN 0.991 nan 8.270 nan 0.000 0.411 67 S N 0.677 116.484 115.700 0.178 0.000 2.154 67 S HA -0.145 4.318 4.470 -0.013 0.000 0.247 67 S C 0.248 174.923 174.600 0.125 0.000 1.170 67 S CA 0.766 59.056 58.200 0.150 0.000 1.419 67 S CB -1.318 61.996 63.200 0.191 0.000 1.768 67 S HN 0.604 nan 8.310 nan 0.000 0.587 68 I N 3.813 124.487 120.570 0.173 0.000 2.365 68 I HA 0.643 4.805 4.170 -0.013 0.000 0.291 68 I C 2.095 178.241 176.117 0.047 0.000 1.004 68 I CA 1.086 62.448 61.300 0.102 0.000 1.311 68 I CB -0.088 38.019 38.000 0.177 0.000 1.401 68 I HN 0.892 nan 8.210 nan 0.000 0.491 69 G N 7.621 116.421 108.800 0.000 0.000 2.622 69 G HA2 -0.359 3.594 3.960 -0.013 0.000 0.307 69 G HA3 -0.359 3.594 3.960 -0.013 0.000 0.307 69 G C 0.897 175.795 174.900 -0.003 0.000 1.226 69 G CA 0.326 45.419 45.100 -0.012 0.000 0.997 69 G HN 0.646 nan 8.290 nan 0.000 0.551 70 R N 0.756 121.251 120.500 -0.008 0.000 2.317 70 R HA 0.350 4.683 4.340 -0.013 0.000 0.208 70 R C 0.865 177.152 176.300 -0.022 0.000 0.914 70 R CA 0.485 56.576 56.100 -0.016 0.000 1.060 70 R CB 0.195 30.480 30.300 -0.025 0.000 1.015 70 R HN 0.287 nan 8.270 nan 0.000 0.498 71 S N 1.862 117.560 115.700 -0.004 0.000 2.533 71 S HA 0.055 4.518 4.470 -0.013 0.000 0.282 71 S C 0.223 174.831 174.600 0.013 0.000 1.304 71 S CA -0.112 58.084 58.200 -0.006 0.000 1.063 71 S CB 0.936 64.170 63.200 0.057 0.000 0.881 71 S HN 0.176 nan 8.310 nan 0.000 0.493 72 Q N 1.028 120.821 119.800 -0.013 0.000 2.396 72 Q HA 0.563 4.895 4.340 -0.013 0.000 0.221 72 Q C 0.850 176.863 176.000 0.020 0.000 1.025 72 Q CA 0.086 55.888 55.803 -0.001 0.000 0.946 72 Q CB 0.598 29.323 28.738 -0.022 0.000 1.224 72 Q HN 0.970 nan 8.270 nan 0.000 0.539 73 G N 0.600 109.413 108.800 0.022 0.000 2.685 73 G HA2 -0.161 3.791 3.960 -0.013 0.000 0.387 73 G HA3 -0.161 3.791 3.960 -0.013 0.000 0.387 73 G C -1.311 173.620 174.900 0.052 0.000 1.324 73 G CA -0.797 44.320 45.100 0.028 0.000 0.878 73 G HN 0.476 nan 8.290 nan 0.000 0.527 74 E N -1.157 119.073 120.200 0.051 0.000 2.212 74 E HA 0.685 5.028 4.350 -0.013 0.000 0.268 74 E C -0.304 176.355 176.600 0.099 0.000 0.902 74 E CA -0.721 55.728 56.400 0.081 0.000 0.779 74 E CB 1.326 31.064 29.700 0.062 0.000 1.172 74 E HN 0.534 nan 8.360 nan 0.000 0.409 75 F N 2.679 122.618 119.950 -0.019 0.000 2.518 75 F HA 0.175 4.694 4.527 -0.013 0.000 0.359 75 F C 0.449 176.236 175.800 -0.021 0.000 1.118 75 F CA 0.563 58.531 58.000 -0.053 0.000 1.287 75 F CB 0.485 39.404 39.000 -0.134 0.000 1.132 75 F HN 0.496 nan 8.300 nan 0.000 0.587 76 D N 1.330 121.568 120.400 -0.270 0.000 2.614 76 D HA 0.133 4.765 4.640 -0.013 0.000 0.264 76 D C 0.685 176.993 176.300 0.013 0.000 1.092 76 D CA -0.426 53.555 54.000 -0.032 0.000 1.071 76 D CB 0.162 40.945 40.800 -0.028 0.000 1.443 76 D HN 0.566 nan 8.370 nan 0.000 0.528 77 H N -0.916 118.224 119.070 0.117 0.000 2.489 77 H HA 0.014 4.563 4.556 -0.013 0.000 0.293 77 H C 0.864 176.435 175.328 0.406 0.000 1.066 77 H CA 2.114 58.333 56.048 0.285 0.000 1.305 77 H CB 0.177 30.091 29.762 0.253 0.000 1.386 77 H HN 0.698 nan 8.280 nan 0.000 0.551 78 G N -1.186 107.701 108.800 0.145 0.000 3.847 78 G HA2 -0.102 3.851 3.960 -0.013 0.000 0.189 78 G HA3 -0.102 3.851 3.960 -0.013 0.000 0.189 78 G C 1.538 176.311 174.900 -0.212 0.000 0.907 78 G CA 0.211 45.323 45.100 0.020 0.000 0.893 78 G HN 0.484 nan 8.290 nan 0.000 0.379 79 A N 1.090 123.855 122.820 -0.092 0.000 1.892 79 A HA 0.201 4.513 4.320 -0.013 0.000 0.218 79 A C 2.671 180.151 177.584 -0.173 0.000 1.188 79 A CA 2.919 54.867 52.037 -0.148 0.000 0.631 79 A CB -1.154 17.807 19.000 -0.064 0.000 0.822 79 A HN 1.351 nan 8.150 nan 0.000 0.447 80 G N -0.838 107.864 108.800 -0.163 0.000 2.422 80 G HA2 -0.150 3.802 3.960 -0.013 0.000 0.218 80 G HA3 -0.150 3.802 3.960 -0.013 0.000 0.218 80 G C 1.376 176.163 174.900 -0.189 0.000 1.146 80 G CA 1.189 46.195 45.100 -0.158 0.000 0.769 80 G HN 0.571 nan 8.290 nan 0.000 0.547 81 E N -0.324 119.664 120.200 -0.353 0.000 2.152 81 E HA 0.002 4.345 4.350 -0.013 0.000 0.192 81 E C 2.246 178.712 176.600 -0.225 0.000 0.983 81 E CA 0.190 56.311 56.400 -0.465 0.000 0.818 81 E CB -0.218 28.803 29.700 -1.132 0.000 0.758 81 E HN 0.347 nan 8.360 nan 0.000 0.467 82 L N 0.349 121.387 121.223 -0.308 0.000 2.046 82 L HA -0.129 4.204 4.340 -0.013 0.000 0.208 82 L C 1.906 178.720 176.870 -0.095 0.000 1.077 82 L CA 1.697 56.392 54.840 -0.242 0.000 0.747 82 L CB -0.587 41.241 42.059 -0.385 0.000 0.896 82 L HN -0.027 nan 8.230 nan 0.000 0.432 83 S N -0.190 115.457 115.700 -0.088 0.000 2.368 83 S HA -0.178 4.284 4.470 -0.013 0.000 0.225 83 S C 1.553 176.170 174.600 0.029 0.000 1.030 83 S CA 1.298 59.476 58.200 -0.037 0.000 0.999 83 S CB -0.509 62.664 63.200 -0.046 0.000 0.844 83 S HN 0.550 nan 8.310 nan 0.000 0.459 84 D N 1.903 122.363 120.400 0.100 0.000 2.104 84 D HA -0.066 4.567 4.640 -0.013 0.000 0.194 84 D C 2.164 178.564 176.300 0.167 0.000 0.994 84 D CA 1.382 55.499 54.000 0.195 0.000 0.830 84 D CB -0.555 40.540 40.800 0.491 0.000 0.959 84 D HN 0.399 nan 8.370 nan 0.000 0.452 85 A N 1.007 124.046 122.820 0.365 0.000 1.902 85 A HA -0.042 4.271 4.320 -0.013 0.000 0.217 85 A C 2.323 179.961 177.584 0.091 0.000 1.181 85 A CA 2.280 54.522 52.037 0.343 0.000 0.623 85 A CB -0.731 18.499 19.000 0.384 0.000 0.818 85 A HN 0.241 nan 8.150 nan 0.000 0.443 86 A N -0.628 122.218 122.820 0.044 0.000 1.902 86 A HA -0.083 4.229 4.320 -0.013 0.000 0.217 86 A C 2.448 180.030 177.584 -0.004 0.000 1.181 86 A CA 2.097 54.136 52.037 0.003 0.000 0.623 86 A CB -0.873 18.115 19.000 -0.020 0.000 0.818 86 A HN 0.444 nan 8.150 nan 0.000 0.443 87 S N -0.308 115.394 115.700 0.004 0.000 2.368 87 S HA -0.028 4.434 4.470 -0.013 0.000 0.225 87 S C 2.309 176.890 174.600 -0.030 0.000 1.030 87 S CA 1.146 59.361 58.200 0.026 0.000 0.999 87 S CB -0.446 62.798 63.200 0.074 0.000 0.844 87 S HN 0.796 nan 8.310 nan 0.000 0.459 88 A N 1.378 124.107 122.820 -0.152 0.000 1.877 88 A HA -0.070 4.243 4.320 -0.013 0.000 0.216 88 A C 2.106 179.556 177.584 -0.223 0.000 1.186 88 A CA 1.419 53.176 52.037 -0.466 0.000 0.620 88 A CB -0.785 17.764 19.000 -0.753 0.000 0.822 88 A HN 0.420 nan 8.150 nan 0.000 0.443 89 L N 0.177 121.354 121.223 -0.076 0.000 2.046 89 L HA -0.160 4.172 4.340 -0.013 0.000 0.208 89 L C 1.617 178.479 176.870 -0.014 0.000 1.077 89 L CA 2.437 57.270 54.840 -0.011 0.000 0.747 89 L CB -0.809 41.260 42.059 0.017 0.000 0.896 89 L HN 0.348 nan 8.230 nan 0.000 0.432 90 D N -1.404 118.988 120.400 -0.012 0.000 2.123 90 D HA -0.267 4.365 4.640 -0.013 0.000 0.196 90 D C 1.781 178.077 176.300 -0.007 0.000 0.992 90 D CA 1.530 55.527 54.000 -0.004 0.000 0.833 90 D CB -0.495 40.313 40.800 0.014 0.000 0.954 90 D HN 0.573 nan 8.370 nan 0.000 0.455 91 W N 1.581 122.738 121.300 -0.239 0.000 2.333 91 W HA -0.233 4.425 4.660 -0.004 0.000 0.316 91 W C 2.133 178.489 176.519 -0.272 0.000 1.215 91 W CA 1.499 58.660 57.345 -0.307 0.000 1.278 91 W CB -0.408 28.701 29.460 -0.585 0.000 1.154 91 W HN -0.211 nan 8.180 nan 0.000 0.486 92 V N 0.846 120.661 119.914 -0.165 0.000 2.343 92 V HA -0.347 3.765 4.120 -0.013 0.000 0.247 92 V C 2.244 178.260 176.094 -0.130 0.000 1.051 92 V CA 2.376 64.529 62.300 -0.245 0.000 1.036 92 V CB -1.227 30.604 31.823 0.013 0.000 0.654 92 V HN 0.295 nan 8.190 nan 0.000 0.451 93 Q N 0.470 120.222 119.800 -0.080 0.000 2.167 93 Q HA -0.168 4.164 4.340 -0.013 0.000 0.202 93 Q C 2.505 178.445 176.000 -0.100 0.000 0.970 93 Q CA 1.790 57.566 55.803 -0.044 0.000 0.855 93 Q CB -0.278 28.445 28.738 -0.024 0.000 0.911 93 Q HN 0.829 nan 8.270 nan 0.000 0.438 94 S N 0.442 116.036 115.700 -0.177 0.000 2.399 94 S HA -0.100 4.362 4.470 -0.013 0.000 0.231 94 S C 1.842 176.276 174.600 -0.278 0.000 1.022 94 S CA 0.827 58.905 58.200 -0.203 0.000 0.983 94 S CB -0.314 62.766 63.200 -0.200 0.000 0.803 94 S HN 0.328 nan 8.310 nan 0.000 0.480 95 L N -0.199 120.780 121.223 -0.407 0.000 2.341 95 L HA 0.204 4.536 4.340 -0.013 0.000 0.214 95 L C 0.440 176.948 176.870 -0.603 0.000 1.115 95 L CA 0.722 55.259 54.840 -0.505 0.000 0.820 95 L CB -0.355 41.305 42.059 -0.665 0.000 0.944 95 L HN 0.386 nan 8.230 nan 0.000 0.452 96 H N -0.696 118.280 119.070 -0.157 0.000 2.336 96 H HA 0.168 4.715 4.556 -0.015 0.000 0.230 96 H C -1.752 173.531 175.328 -0.075 0.000 1.426 96 H CA -1.410 54.585 56.048 -0.087 0.000 1.359 96 H CB 0.356 30.087 29.762 -0.053 0.000 1.555 96 H HN -0.062 nan 8.280 nan 0.000 0.512 97 P HA -0.139 nan 4.420 nan 0.000 0.225 97 P C 0.637 177.931 177.300 -0.009 0.000 1.148 97 P CA 1.041 64.122 63.100 -0.031 0.000 0.779 97 P CB 0.522 32.189 31.700 -0.056 0.000 0.780 98 D N -1.409 118.993 120.400 0.004 0.000 2.350 98 D HA -0.013 4.619 4.640 -0.013 0.000 0.213 98 D C 0.570 176.876 176.300 0.011 0.000 1.031 98 D CA 0.099 54.102 54.000 0.004 0.000 0.861 98 D CB -0.477 40.324 40.800 0.001 0.000 0.926 98 D HN -0.002 nan 8.370 nan 0.000 0.520 99 S N 0.343 116.060 115.700 0.028 0.000 2.481 99 S HA 0.127 4.590 4.470 -0.013 0.000 0.276 99 S C 0.847 175.453 174.600 0.011 0.000 1.247 99 S CA -0.486 57.723 58.200 0.014 0.000 1.053 99 S CB 0.715 63.928 63.200 0.022 0.000 0.925 99 S HN -0.084 nan 8.310 nan 0.000 0.491 100 K N 2.436 122.838 120.400 0.004 0.000 2.358 100 K HA 0.184 4.497 4.320 -0.013 0.000 0.197 100 K C 0.333 176.948 176.600 0.025 0.000 1.025 100 K CA 0.112 56.405 56.287 0.010 0.000 1.104 100 K CB 0.333 32.836 32.500 0.004 0.000 0.855 100 K HN 0.709 nan 8.250 nan 0.000 0.531 101 S N -1.094 114.628 115.700 0.037 0.000 2.588 101 S HA 0.588 5.051 4.470 -0.013 0.000 0.275 101 S C -0.893 173.789 174.600 0.137 0.000 1.130 101 S CA -0.946 57.302 58.200 0.080 0.000 0.855 101 S CB 2.147 65.407 63.200 0.099 0.000 1.116 101 S HN 0.137 nan 8.310 nan 0.000 0.472 102 C N 1.462 120.879 119.300 0.195 0.000 2.985 102 C HA 0.877 5.330 4.460 -0.013 0.000 0.314 102 C C -2.131 173.072 174.990 0.355 0.000 1.215 102 C CA -0.411 58.761 59.018 0.257 0.000 1.414 102 C CB 0.268 28.090 27.740 0.136 0.000 1.842 102 C HN 0.940 nan 8.230 nan 0.000 0.477 103 W N 2.803 124.178 121.300 0.125 0.000 2.706 103 W HA 0.706 5.357 4.660 -0.016 0.000 0.346 103 W C -0.334 176.123 176.519 -0.103 0.000 1.071 103 W CA -0.519 56.846 57.345 0.034 0.000 1.206 103 W CB 1.782 31.212 29.460 -0.050 0.000 1.413 103 W HN 0.587 nan 8.180 nan 0.000 0.542 104 V N 2.768 122.798 119.914 0.195 0.000 2.604 104 V HA 0.890 5.003 4.120 -0.013 0.000 0.305 104 V C -1.054 175.150 176.094 0.184 0.000 1.043 104 V CA -0.844 61.527 62.300 0.118 0.000 0.888 104 V CB 1.367 33.264 31.823 0.122 0.000 0.995 104 V HN 0.635 nan 8.190 nan 0.000 0.429 105 A N 4.456 127.340 122.820 0.107 0.000 2.343 105 A HA 0.948 5.260 4.320 -0.013 0.000 0.308 105 A C -0.160 177.550 177.584 0.210 0.000 1.092 105 A CA 0.030 52.197 52.037 0.217 0.000 0.751 105 A CB 1.594 20.737 19.000 0.237 0.000 1.203 105 A HN 1.525 nan 8.150 nan 0.000 0.452 106 G N 0.219 109.176 108.800 0.261 0.000 2.571 106 G HA2 0.546 4.498 3.960 -0.013 0.000 0.304 106 G HA3 0.546 4.498 3.960 -0.013 0.000 0.304 106 G C -1.819 173.303 174.900 0.369 0.000 1.314 106 G CA -0.412 44.854 45.100 0.276 0.000 0.975 106 G HN 0.852 nan 8.290 nan 0.000 0.485 107 Y N 2.160 122.597 120.300 0.228 0.000 2.331 107 Y HA 0.593 5.135 4.550 -0.013 0.000 0.334 107 Y C 0.705 176.784 175.900 0.298 0.000 0.960 107 Y CA -0.313 57.921 58.100 0.223 0.000 1.130 107 Y CB 1.389 39.963 38.460 0.190 0.000 1.164 107 Y HN 1.127 nan 8.280 nan 0.000 0.458 108 S N 4.365 120.208 115.700 0.238 0.000 4.116 108 S HA -0.367 4.096 4.470 -0.013 0.000 0.623 108 S C 1.111 175.957 174.600 0.410 0.000 1.933 108 S CA 1.608 59.930 58.200 0.203 0.000 4.224 108 S CB -1.801 61.339 63.200 -0.101 0.000 0.208 108 S HN 1.060 nan 8.310 nan 0.000 0.527 109 F N 2.569 122.697 119.950 0.298 0.000 2.154 109 F HA 0.025 4.544 4.527 -0.012 0.000 0.301 109 F C 2.208 178.163 175.800 0.258 0.000 1.087 109 F CA 2.710 60.860 58.000 0.251 0.000 1.274 109 F CB -1.032 38.145 39.000 0.295 0.000 1.009 109 F HN 0.488 nan 8.300 nan 0.000 0.485 110 G N -0.364 108.684 108.800 0.413 0.000 2.450 110 G HA2 -0.249 3.703 3.960 -0.013 0.000 0.220 110 G HA3 -0.249 3.703 3.960 -0.013 0.000 0.220 110 G C 1.760 176.782 174.900 0.202 0.000 1.130 110 G CA 0.758 46.041 45.100 0.305 0.000 0.760 110 G HN 0.634 nan 8.290 nan 0.000 0.557 111 A N -0.220 122.770 122.820 0.283 0.000 1.929 111 A HA 0.033 4.346 4.320 -0.013 0.000 0.216 111 A C 2.088 179.851 177.584 0.297 0.000 1.176 111 A CA 1.466 53.691 52.037 0.314 0.000 0.628 111 A CB -0.585 18.655 19.000 0.399 0.000 0.816 111 A HN 0.531 nan 8.150 nan 0.000 0.444 112 W N 1.149 122.454 121.300 0.007 0.000 2.378 112 W HA -0.161 4.492 4.660 -0.011 0.000 0.313 112 W C 1.692 177.955 176.519 -0.426 0.000 1.197 112 W CA 1.680 58.822 57.345 -0.339 0.000 1.304 112 W CB -0.247 28.852 29.460 -0.601 0.000 1.148 112 W HN 0.237 nan 8.180 nan 0.000 0.494 113 I N 1.172 121.374 120.570 -0.613 0.000 2.208 113 I HA -0.126 4.036 4.170 -0.013 0.000 0.245 113 I C 1.957 177.870 176.117 -0.340 0.000 1.097 113 I CA 1.465 62.363 61.300 -0.669 0.000 1.363 113 I CB -2.428 35.260 38.000 -0.520 0.000 1.051 113 I HN -0.022 nan 8.210 nan 0.000 0.413 117 L N 1.835 122.897 121.223 -0.270 0.000 2.056 117 L HA 0.068 4.401 4.340 -0.013 0.000 0.207 117 L C 1.061 177.879 176.870 -0.086 0.000 1.078 117 L CA 1.244 55.995 54.840 -0.148 0.000 0.749 117 L CB -0.278 41.737 42.059 -0.074 0.000 0.901 117 L HN 0.277 nan 8.230 nan 0.000 0.433 121 R N 1.592 122.075 120.500 -0.027 0.000 2.358 121 R HA 0.280 4.613 4.340 -0.013 0.000 0.309 121 R C -2.243 174.055 176.300 -0.003 0.000 1.026 121 R CA -1.919 54.173 56.100 -0.014 0.000 0.909 121 R CB 1.436 31.730 30.300 -0.010 0.000 1.153 121 R HN -0.019 nan 8.270 nan 0.000 0.515 122 P HA -0.169 nan 4.420 nan 0.000 0.222 122 P C 0.825 178.129 177.300 0.007 0.000 1.147 122 P CA 1.034 64.136 63.100 0.004 0.000 0.790 122 P CB 0.408 32.109 31.700 0.003 0.000 0.780 123 E N 0.373 120.579 120.200 0.010 0.000 2.478 123 E HA -0.071 4.272 4.350 -0.013 0.000 0.198 123 E C 0.683 177.298 176.600 0.025 0.000 1.046 123 E CA 0.180 56.591 56.400 0.019 0.000 0.870 123 E CB -0.653 29.061 29.700 0.023 0.000 0.818 123 E HN 0.330 nan 8.360 nan 0.000 0.527 124 I N 2.497 123.076 120.570 0.015 0.000 2.347 124 I HA 0.046 4.209 4.170 -0.013 0.000 0.294 124 I C 0.923 177.012 176.117 -0.046 0.000 1.090 124 I CA 0.067 61.370 61.300 0.005 0.000 1.314 124 I CB 0.538 38.549 38.000 0.017 0.000 1.423 124 I HN -0.026 nan 8.210 nan 0.000 0.503 125 E N 4.277 124.406 120.200 -0.119 0.000 2.472 125 E HA 0.209 4.551 4.350 -0.013 0.000 0.196 125 E C 0.777 177.112 176.600 -0.441 0.000 1.033 125 E CA -0.241 56.053 56.400 -0.176 0.000 0.886 125 E CB 0.797 30.455 29.700 -0.070 0.000 0.944 125 E HN 0.793 nan 8.360 nan 0.000 0.492 126 G N 0.940 109.253 108.800 -0.813 0.000 2.698 126 G HA2 0.493 4.445 3.960 -0.013 0.000 0.293 126 G HA3 0.493 4.445 3.960 -0.013 0.000 0.293 126 G C -1.282 173.168 174.900 -0.750 0.000 1.437 126 G CA -0.834 43.442 45.100 -1.373 0.000 0.852 126 G HN 0.092 nan 8.290 nan 0.000 0.499 130 I N 2.572 123.302 120.570 0.268 0.000 2.315 130 I HA 0.603 4.765 4.170 -0.013 0.000 0.291 130 I C 0.872 177.224 176.117 0.392 0.000 1.006 130 I CA 0.199 61.637 61.300 0.229 0.000 1.265 130 I CB 0.887 38.921 38.000 0.056 0.000 1.387 130 I HN 0.936 nan 8.210 nan 0.000 0.475 131 A N 6.322 129.360 122.820 0.363 0.000 2.667 131 A HA -0.112 4.200 4.320 -0.013 0.000 0.298 131 A C -2.213 175.548 177.584 0.295 0.000 1.483 131 A CA -0.324 51.886 52.037 0.288 0.000 0.738 131 A CB -2.019 17.039 19.000 0.097 0.000 1.067 131 A HN 0.466 nan 8.150 nan 0.000 0.451 132 P HA 0.264 nan 4.420 nan 0.000 0.272 132 P C -0.286 177.119 177.300 0.176 0.000 1.230 132 P CA 0.229 63.471 63.100 0.237 0.000 0.788 132 P CB 0.481 32.170 31.700 -0.018 0.000 0.949 133 Q N 1.767 121.752 119.800 0.309 0.000 2.965 133 Q HA 0.228 4.561 4.340 -0.013 0.000 0.288 133 Q C -1.766 174.371 176.000 0.228 0.000 0.974 133 Q CA -1.455 54.479 55.803 0.217 0.000 0.849 133 Q CB 1.138 30.036 28.738 0.265 0.000 1.280 133 Q HN 0.403 nan 8.270 nan 0.000 0.441 134 P HA -0.110 nan 4.420 nan 0.000 0.242 134 P C 0.292 177.625 177.300 0.055 0.000 1.197 134 P CA 0.862 63.991 63.100 0.049 0.000 0.765 134 P CB 0.340 31.884 31.700 -0.260 0.000 0.936 135 N N -0.835 117.859 118.700 -0.009 0.000 2.446 135 N HA -0.025 4.708 4.740 -0.013 0.000 0.179 135 N C 1.006 176.462 175.510 -0.090 0.000 1.054 135 N CA 1.077 54.102 53.050 -0.041 0.000 0.905 135 N CB -1.151 37.303 38.487 -0.056 0.000 0.973 135 N HN -0.002 nan 8.380 nan 0.000 0.448 136 T N -1.335 113.126 114.554 -0.155 0.000 3.038 136 T HA 0.196 4.538 4.350 -0.013 0.000 0.244 136 T C -0.414 173.908 174.700 -0.631 0.000 1.016 136 T CA 0.371 62.229 62.100 -0.404 0.000 1.098 136 T CB 0.117 68.653 68.868 -0.552 0.000 0.954 136 T HN 0.067 nan 8.240 nan 0.000 0.469 137 Y N 1.339 121.528 120.300 -0.185 0.000 2.485 137 Y HA 0.547 5.090 4.550 -0.012 0.000 0.345 137 Y C -0.406 175.366 175.900 -0.213 0.000 0.998 137 Y CA -2.514 55.231 58.100 -0.591 0.000 1.059 137 Y CB 0.848 38.338 38.460 -1.617 0.000 1.234 137 Y HN -0.114 nan 8.280 nan 0.000 0.461 138 D N 1.528 121.976 120.400 0.080 0.000 2.336 138 D HA 0.136 4.769 4.640 -0.013 0.000 0.249 138 D C -0.469 176.122 176.300 0.485 0.000 1.213 138 D CA 0.246 54.437 54.000 0.319 0.000 0.870 138 D CB 0.130 41.128 40.800 0.329 0.000 1.076 138 D HN 0.439 nan 8.370 nan 0.000 0.483 139 F N 1.454 121.535 119.950 0.218 0.000 2.660 139 F HA 0.034 4.553 4.527 -0.013 0.000 0.302 139 F C 2.311 177.840 175.800 -0.453 0.000 1.103 139 F CA -0.207 57.735 58.000 -0.096 0.000 1.340 139 F CB 0.288 39.229 39.000 -0.099 0.000 1.048 139 F HN 0.376 nan 8.300 nan 0.000 0.551 140 S N -0.005 115.703 115.700 0.015 0.000 2.561 140 S HA -0.184 4.279 4.470 -0.013 0.000 0.225 140 S C 1.869 176.433 174.600 -0.060 0.000 0.977 140 S CA 0.324 58.511 58.200 -0.022 0.000 0.926 140 S CB -1.243 61.995 63.200 0.063 0.000 0.769 140 S HN 0.500 nan 8.310 nan 0.000 0.533 141 F N 1.315 121.314 119.950 0.081 0.000 2.408 141 F HA 0.285 4.804 4.527 -0.013 0.000 0.300 141 F C 0.685 176.492 175.800 0.012 0.000 1.090 141 F CA -0.147 57.866 58.000 0.023 0.000 1.427 141 F CB -0.860 38.123 39.000 -0.029 0.000 1.070 141 F HN 0.073 nan 8.300 nan 0.000 0.549 142 L N 2.134 123.019 121.223 -0.563 0.000 2.415 142 L HA 0.397 4.729 4.340 -0.013 0.000 0.269 142 L C 0.134 176.940 176.870 -0.106 0.000 1.244 142 L CA -0.139 54.531 54.840 -0.283 0.000 1.113 142 L CB -0.342 41.494 42.059 -0.370 0.000 1.352 142 L HN 0.370 nan 8.230 nan 0.000 0.433 143 A N 4.019 126.826 122.820 -0.021 0.000 3.158 143 A HA 0.587 4.899 4.320 -0.013 0.000 0.302 143 A C -2.381 175.213 177.584 0.016 0.000 1.162 143 A CA -0.719 51.316 52.037 -0.003 0.000 0.824 143 A CB 0.051 19.054 19.000 0.005 0.000 1.322 143 A HN 0.395 nan 8.150 nan 0.000 0.510 144 P HA 0.550 nan 4.420 nan 0.000 0.287 144 P C -0.171 177.134 177.300 0.009 0.000 1.292 144 P CA -0.730 62.373 63.100 0.006 0.000 0.879 144 P CB 1.245 32.954 31.700 0.014 0.000 1.214 145 C N 3.023 122.321 119.300 -0.003 0.000 2.590 145 C HA 0.108 4.561 4.460 -0.013 0.000 0.411 145 C C -0.670 174.346 174.990 0.043 0.000 1.420 145 C CA -0.825 58.196 59.018 0.005 0.000 1.643 145 C CB -0.797 26.945 27.740 0.003 0.000 2.528 145 C HN 0.447 nan 8.230 nan 0.000 0.606 146 P HA 0.093 nan 4.420 nan 0.000 0.245 146 P C -0.054 177.285 177.300 0.064 0.000 1.203 146 P CA 0.575 63.704 63.100 0.048 0.000 0.792 146 P CB 0.322 32.043 31.700 0.034 0.000 0.997 147 S N -1.197 114.574 115.700 0.119 0.000 2.588 147 S HA 0.414 4.877 4.470 -0.013 0.000 0.275 147 S C -0.377 174.337 174.600 0.191 0.000 1.130 147 S CA -0.402 57.869 58.200 0.119 0.000 0.855 147 S CB 1.723 64.982 63.200 0.100 0.000 1.116 147 S HN -0.127 nan 8.310 nan 0.000 0.472 148 S N 0.770 116.498 115.700 0.047 0.000 2.592 148 S HA 0.772 5.235 4.470 -0.013 0.000 0.271 148 S C 0.515 174.913 174.600 -0.336 0.000 1.326 148 S CA -0.183 58.006 58.200 -0.018 0.000 1.024 148 S CB 0.985 64.184 63.200 -0.002 0.000 0.921 148 S HN 1.006 nan 8.310 nan 0.000 0.527 149 G N 0.175 108.612 108.800 -0.604 0.000 2.489 149 G HA2 0.484 4.437 3.960 -0.013 0.000 0.305 149 G HA3 0.484 4.437 3.960 -0.013 0.000 0.305 149 G C -2.207 172.135 174.900 -0.930 0.000 1.311 149 G CA -0.755 43.545 45.100 -1.333 0.000 0.813 149 G HN 0.610 nan 8.290 nan 0.000 0.480 150 L N 0.226 120.870 121.223 -0.966 0.000 2.322 150 L HA 0.833 5.166 4.340 -0.013 0.000 0.281 150 L C -0.740 176.039 176.870 -0.152 0.000 1.014 150 L CA -0.801 53.615 54.840 -0.706 0.000 0.815 150 L CB 1.242 42.711 42.059 -0.983 0.000 1.247 150 L HN 0.442 nan 8.230 nan 0.000 0.421 151 I N 6.398 126.959 120.570 -0.014 0.000 2.406 151 I HA 0.483 4.646 4.170 -0.013 0.000 0.290 151 I C -0.822 175.394 176.117 0.165 0.000 0.999 151 I CA -0.506 60.864 61.300 0.115 0.000 1.124 151 I CB 1.951 39.982 38.000 0.051 0.000 1.289 151 I HN 0.595 nan 8.210 nan 0.000 0.441 152 I N 7.095 127.764 120.570 0.165 0.000 2.569 152 I HA 0.459 4.622 4.170 -0.013 0.000 0.290 152 I C -1.397 174.897 176.117 0.295 0.000 1.088 152 I CA -0.132 61.281 61.300 0.188 0.000 1.047 152 I CB 1.710 39.745 38.000 0.058 0.000 1.237 152 I HN 0.838 nan 8.210 nan 0.000 0.421 153 N N 4.277 123.165 118.700 0.313 0.000 2.610 153 N HA 0.742 5.475 4.740 -0.013 0.000 0.264 153 N C -1.075 174.518 175.510 0.138 0.000 1.348 153 N CA -0.979 52.235 53.050 0.273 0.000 0.819 153 N CB 1.830 40.428 38.487 0.185 0.000 1.521 153 N HN 0.561 nan 8.380 nan 0.000 0.497 154 G N -0.921 107.816 108.800 -0.104 0.000 2.410 154 G HA2 0.286 4.238 3.960 -0.013 0.000 0.330 154 G HA3 0.286 4.238 3.960 -0.013 0.000 0.330 154 G C -0.102 174.741 174.900 -0.094 0.000 1.142 154 G CA -0.582 44.423 45.100 -0.159 0.000 0.902 154 G HN 0.828 nan 8.290 nan 0.000 0.491 155 D N -0.464 119.899 120.400 -0.062 0.000 2.340 155 D HA 0.139 4.772 4.640 -0.013 0.000 0.220 155 D C 1.505 177.776 176.300 -0.048 0.000 1.039 155 D CA 0.586 54.562 54.000 -0.040 0.000 0.866 155 D CB 0.388 41.173 40.800 -0.025 0.000 0.913 155 D HN 0.336 nan 8.370 nan 0.000 0.523 156 A N 0.013 122.789 122.820 -0.074 0.000 2.503 156 A HA 0.113 4.425 4.320 -0.013 0.000 0.263 156 A C 0.469 178.005 177.584 -0.080 0.000 1.258 156 A CA -0.434 51.566 52.037 -0.061 0.000 0.936 156 A CB -0.073 18.898 19.000 -0.048 0.000 1.070 156 A HN 0.068 nan 8.150 nan 0.000 0.522 157 D N 0.927 121.261 120.400 -0.110 0.000 2.338 157 D HA 0.149 4.781 4.640 -0.013 0.000 0.255 157 D C 0.692 176.939 176.300 -0.090 0.000 1.237 157 D CA 0.393 54.318 54.000 -0.125 0.000 0.883 157 D CB 0.753 41.480 40.800 -0.122 0.000 1.087 157 D HN 0.275 nan 8.370 nan 0.000 0.485 158 K N 2.309 122.657 120.400 -0.086 0.000 2.361 158 K HA 0.059 4.371 4.320 -0.013 0.000 0.194 158 K C 1.715 178.254 176.600 -0.102 0.000 1.032 158 K CA -0.028 56.221 56.287 -0.064 0.000 1.048 158 K CB 0.766 33.255 32.500 -0.018 0.000 0.842 158 K HN 0.237 nan 8.250 nan 0.000 0.526 159 V N 1.233 121.020 119.914 -0.211 0.000 2.283 159 V HA -0.082 4.030 4.120 -0.013 0.000 0.243 159 V C 0.951 176.880 176.094 -0.276 0.000 1.039 159 V CA 1.474 63.564 62.300 -0.350 0.000 1.016 159 V CB -0.026 31.236 31.823 -0.934 0.000 0.650 159 V HN 0.248 nan 8.190 nan 0.000 0.449 160 A N 0.435 123.122 122.820 -0.221 0.000 2.763 160 A HA 0.672 4.985 4.320 -0.013 0.000 0.325 160 A C -2.796 174.757 177.584 -0.053 0.000 1.209 160 A CA -1.309 50.669 52.037 -0.098 0.000 0.764 160 A CB 0.427 19.415 19.000 -0.019 0.000 1.120 160 A HN 0.241 nan 8.150 nan 0.000 0.463 161 P HA 0.036 nan 4.420 nan 0.000 0.269 161 P C 0.931 178.219 177.300 -0.019 0.000 1.217 161 P CA 0.044 63.121 63.100 -0.037 0.000 0.783 161 P CB 0.725 32.404 31.700 -0.035 0.000 0.898 162 E N 1.281 121.476 120.200 -0.008 0.000 2.097 162 E HA -0.288 4.054 4.350 -0.013 0.000 0.196 162 E C 1.746 178.355 176.600 0.015 0.000 1.000 162 E CA 1.465 57.876 56.400 0.018 0.000 0.804 162 E CB -0.126 29.584 29.700 0.016 0.000 0.740 162 E HN 0.446 nan 8.360 nan 0.000 0.454 163 K N 0.863 121.262 120.400 -0.001 0.000 2.103 163 K HA -0.201 4.111 4.320 -0.013 0.000 0.207 163 K C 1.563 178.152 176.600 -0.019 0.000 1.048 163 K CA 1.865 58.149 56.287 -0.005 0.000 0.930 163 K CB 0.089 32.583 32.500 -0.010 0.000 0.716 163 K HN 0.089 nan 8.250 nan 0.000 0.444 164 D N 0.047 120.429 120.400 -0.030 0.000 2.123 164 D HA -0.121 4.511 4.640 -0.013 0.000 0.200 164 D C 2.001 178.254 176.300 -0.079 0.000 0.976 164 D CA 1.305 55.275 54.000 -0.050 0.000 0.831 164 D CB 0.030 40.799 40.800 -0.052 0.000 0.974 164 D HN 0.093 nan 8.370 nan 0.000 0.469 165 V N 2.227 122.099 119.914 -0.069 0.000 2.407 165 V HA -0.216 3.897 4.120 -0.013 0.000 0.248 165 V C 2.040 178.048 176.094 -0.144 0.000 1.055 165 V CA 1.367 63.597 62.300 -0.118 0.000 1.049 165 V CB -0.537 31.255 31.823 -0.052 0.000 0.662 165 V HN 0.115 nan 8.190 nan 0.000 0.455 166 N N 1.049 119.723 118.700 -0.043 0.000 2.166 166 N HA -0.106 4.626 4.740 -0.013 0.000 0.186 166 N C 1.910 177.388 175.510 -0.053 0.000 1.019 166 N CA 1.595 54.639 53.050 -0.010 0.000 0.856 166 N CB -0.696 37.823 38.487 0.054 0.000 0.993 166 N HN 0.524 nan 8.380 nan 0.000 0.426 167 G N 1.051 109.817 108.800 -0.057 0.000 2.402 167 G HA2 -0.178 3.775 3.960 -0.013 0.000 0.216 167 G HA3 -0.178 3.775 3.960 -0.013 0.000 0.216 167 G C 1.571 176.422 174.900 -0.083 0.000 1.162 167 G CA 0.536 45.604 45.100 -0.055 0.000 0.777 167 G HN 0.280 nan 8.290 nan 0.000 0.539 168 L N 0.931 122.074 121.223 -0.134 0.000 2.017 168 L HA 0.018 4.350 4.340 -0.013 0.000 0.208 168 L C 2.837 179.611 176.870 -0.161 0.000 1.073 168 L CA 1.520 56.255 54.840 -0.174 0.000 0.745 168 L CB -0.644 41.230 42.059 -0.308 0.000 0.894 168 L HN 0.065 nan 8.230 nan 0.000 0.432 169 V N 0.055 119.850 119.914 -0.199 0.000 2.295 169 V HA -0.281 3.832 4.120 -0.013 0.000 0.246 169 V C 2.602 178.651 176.094 -0.076 0.000 1.049 169 V CA 2.056 64.248 62.300 -0.180 0.000 1.024 169 V CB -0.733 30.889 31.823 -0.335 0.000 0.648 169 V HN 0.509 nan 8.190 nan 0.000 0.447 170 E N 0.084 120.252 120.200 -0.053 0.000 2.070 170 E HA -0.328 4.014 4.350 -0.013 0.000 0.197 170 E C 2.246 178.834 176.600 -0.020 0.000 1.004 170 E CA 1.755 58.144 56.400 -0.019 0.000 0.805 170 E CB -0.173 29.519 29.700 -0.013 0.000 0.744 170 E HN 0.463 nan 8.360 nan 0.000 0.451 171 K N 1.388 121.767 120.400 -0.035 0.000 2.026 171 K HA -0.134 4.179 4.320 -0.013 0.000 0.208 171 K C 1.984 178.570 176.600 -0.025 0.000 1.048 171 K CA 1.194 57.463 56.287 -0.030 0.000 0.929 171 K CB -0.400 32.076 32.500 -0.040 0.000 0.713 171 K HN 0.078 nan 8.250 nan 0.000 0.439 172 L N 0.423 121.626 121.223 -0.033 0.000 2.141 172 L HA -0.104 4.228 4.340 -0.013 0.000 0.209 172 L C 2.149 179.025 176.870 0.010 0.000 1.094 172 L CA 1.268 56.100 54.840 -0.013 0.000 0.763 172 L CB -0.343 41.711 42.059 -0.009 0.000 0.908 172 L HN 0.187 nan 8.230 nan 0.000 0.437 173 K N -0.296 120.109 120.400 0.009 0.000 2.439 173 K HA -0.084 4.229 4.320 -0.013 0.000 0.197 173 K C 1.886 178.497 176.600 0.019 0.000 1.041 173 K CA 1.452 57.752 56.287 0.022 0.000 0.970 173 K CB -0.130 32.386 32.500 0.026 0.000 0.773 173 K HN 0.436 nan 8.250 nan 0.000 0.479 174 T N -1.598 112.963 114.554 0.011 0.000 3.118 174 T HA -0.034 4.308 4.350 -0.013 0.000 0.260 174 T C 0.621 175.329 174.700 0.013 0.000 1.139 174 T CA 0.098 62.204 62.100 0.011 0.000 1.085 174 T CB 0.015 68.886 68.868 0.005 0.000 0.934 174 T HN 0.094 nan 8.240 nan 0.000 0.518 175 Q N 1.653 121.463 119.800 0.016 0.000 2.322 175 Q HA 0.380 4.712 4.340 -0.013 0.000 0.256 175 Q C -0.618 175.397 176.000 0.025 0.000 0.960 175 Q CA -0.443 55.371 55.803 0.019 0.000 0.934 175 Q CB 1.222 29.971 28.738 0.019 0.000 1.200 175 Q HN 0.388 nan 8.270 nan 0.000 0.435 176 K N 0.367 120.779 120.400 0.021 0.000 2.258 176 K HA 0.336 4.648 4.320 -0.013 0.000 0.264 176 K C 0.943 177.558 176.600 0.026 0.000 1.007 176 K CA 0.604 56.905 56.287 0.023 0.000 0.941 176 K CB 0.581 33.092 32.500 0.018 0.000 0.966 176 K HN 0.853 nan 8.250 nan 0.000 0.480 177 G N 0.951 109.767 108.800 0.027 0.000 2.175 177 G HA2 -0.233 3.719 3.960 -0.013 0.000 0.244 177 G HA3 -0.233 3.719 3.960 -0.013 0.000 0.244 177 G C 0.058 174.978 174.900 0.034 0.000 0.982 177 G CA 0.359 45.475 45.100 0.027 0.000 0.641 177 G HN 0.639 nan 8.290 nan 0.000 0.527 178 I N -2.493 118.102 120.570 0.042 0.000 2.892 178 I HA 0.923 5.086 4.170 -0.013 0.000 0.306 178 I C -0.804 175.346 176.117 0.055 0.000 1.078 178 I CA -1.861 59.471 61.300 0.054 0.000 1.032 178 I CB 2.137 40.184 38.000 0.078 0.000 1.229 178 I HN 0.059 nan 8.210 nan 0.000 0.435 179 L N 4.994 126.253 121.223 0.060 0.000 2.349 179 L HA 0.558 4.891 4.340 -0.013 0.000 0.278 179 L C -0.972 175.941 176.870 0.071 0.000 0.996 179 L CA -0.489 54.391 54.840 0.066 0.000 0.825 179 L CB 1.469 43.570 42.059 0.071 0.000 1.243 179 L HN 0.449 nan 8.230 nan 0.000 0.412 180 I N 4.439 125.054 120.570 0.074 0.000 2.312 180 I HA 0.219 4.381 4.170 -0.013 0.000 0.291 180 I C 0.192 176.345 176.117 0.059 0.000 1.031 180 I CA -0.016 61.326 61.300 0.069 0.000 1.293 180 I CB 0.872 38.925 38.000 0.088 0.000 1.403 180 I HN 0.581 nan 8.210 nan 0.000 0.484 181 T N 6.677 121.233 114.554 0.003 0.000 2.728 181 T HA 0.197 4.540 4.350 -0.013 0.000 0.296 181 T C -0.048 174.663 174.700 0.019 0.000 0.940 181 T CA -0.111 61.995 62.100 0.011 0.000 1.013 181 T CB 0.067 68.932 68.868 -0.006 0.000 0.912 181 T HN 0.434 nan 8.240 nan 0.000 0.484 182 H N 3.368 122.415 119.070 -0.038 0.000 2.708 182 H HA 0.563 5.111 4.556 -0.013 0.000 0.320 182 H C -0.371 174.949 175.328 -0.013 0.000 0.991 182 H CA -1.095 54.938 56.048 -0.025 0.000 1.243 182 H CB 0.649 30.409 29.762 -0.003 0.000 1.446 182 H HN 0.324 nan 8.280 nan 0.000 0.502 183 R N 3.279 123.753 120.500 -0.043 0.000 2.393 183 R HA 0.283 4.615 4.340 -0.013 0.000 0.310 183 R C -1.228 174.972 176.300 -0.166 0.000 0.968 183 R CA -0.371 55.645 56.100 -0.141 0.000 0.867 183 R CB 1.426 31.705 30.300 -0.036 0.000 1.124 183 R HN 0.511 nan 8.270 nan 0.000 0.450 184 T N 5.609 120.029 114.554 -0.223 0.000 2.758 184 T HA 0.386 4.728 4.350 -0.013 0.000 0.285 184 T C -0.336 174.349 174.700 -0.025 0.000 0.981 184 T CA -0.565 61.471 62.100 -0.107 0.000 0.965 184 T CB 0.528 69.305 68.868 -0.152 0.000 0.927 184 T HN 0.321 nan 8.240 nan 0.000 0.448 185 L N 5.782 127.033 121.223 0.047 0.000 2.265 185 L HA 0.339 4.671 4.340 -0.013 0.000 0.288 185 L C -2.183 174.702 176.870 0.026 0.000 1.058 185 L CA -2.315 52.562 54.840 0.063 0.000 0.809 185 L CB 1.029 43.187 42.059 0.165 0.000 1.179 185 L HN 0.285 nan 8.230 nan 0.000 0.429 186 P HA 0.057 nan 4.420 nan 0.000 0.264 186 P C 0.792 178.095 177.300 0.006 0.000 1.193 186 P CA 0.546 63.648 63.100 0.002 0.000 0.763 186 P CB 0.838 32.541 31.700 0.003 0.000 0.810 187 G N 2.041 110.836 108.800 -0.009 0.000 2.205 187 G HA2 -0.200 3.752 3.960 -0.013 0.000 0.261 187 G HA3 -0.200 3.752 3.960 -0.013 0.000 0.261 187 G C 0.379 175.264 174.900 -0.025 0.000 0.980 187 G CA 0.015 45.111 45.100 -0.007 0.000 0.632 187 G HN 0.852 nan 8.290 nan 0.000 0.533 188 A N 0.465 123.249 122.820 -0.060 0.000 2.328 188 A HA 0.670 4.982 4.320 -0.013 0.000 0.284 188 A C 0.621 178.035 177.584 -0.284 0.000 1.160 188 A CA 0.323 52.261 52.037 -0.166 0.000 0.818 188 A CB 0.124 18.994 19.000 -0.216 0.000 1.087 188 A HN 0.970 nan 8.150 nan 0.000 0.504 189 N N 0.847 119.387 118.700 -0.266 0.000 2.514 189 N HA 0.125 4.857 4.740 -0.013 0.000 0.299 189 N C 0.769 175.972 175.510 -0.511 0.000 1.292 189 N CA -0.442 52.458 53.050 -0.249 0.000 0.963 189 N CB 0.141 38.611 38.487 -0.029 0.000 1.124 189 N HN 0.687 nan 8.380 nan 0.000 0.580 190 H N -1.204 117.480 119.070 -0.644 0.000 2.489 190 H HA 0.004 4.552 4.556 -0.012 0.000 0.293 190 H C 0.270 175.113 175.328 -0.808 0.000 1.066 190 H CA 1.556 57.068 56.048 -0.892 0.000 1.305 190 H CB -0.094 28.928 29.762 -1.233 0.000 1.386 190 H HN 0.521 nan 8.280 nan 0.000 0.551 191 F N -1.758 118.203 119.950 0.017 0.000 2.664 191 F HA 0.178 4.697 4.527 -0.013 0.000 0.303 191 F C 0.078 176.027 175.800 0.248 0.000 1.092 191 F CA -0.379 57.749 58.000 0.214 0.000 1.305 191 F CB -0.473 38.636 39.000 0.182 0.000 1.054 191 F HN -0.094 nan 8.300 nan 0.000 0.565 192 F N 0.194 120.193 119.950 0.081 0.000 3.079 192 F HA -0.312 4.208 4.527 -0.012 0.000 0.274 192 F C 0.311 176.162 175.800 0.086 0.000 0.940 192 F CA -0.106 57.918 58.000 0.039 0.000 0.932 192 F CB -2.102 36.875 39.000 -0.039 0.000 0.891 192 F HN 0.034 nan 8.300 nan 0.000 0.722 193 N N 1.346 120.173 118.700 0.212 0.000 2.447 193 N HA 0.312 5.045 4.740 -0.013 0.000 0.263 193 N C 1.240 176.825 175.510 0.125 0.000 1.226 193 N CA 1.305 54.461 53.050 0.176 0.000 0.906 193 N CB 1.018 39.601 38.487 0.160 0.000 1.060 193 N HN 0.607 nan 8.380 nan 0.000 0.468 194 G N 1.867 110.733 108.800 0.110 0.000 2.162 194 G HA2 -0.282 3.670 3.960 -0.013 0.000 0.260 194 G HA3 -0.282 3.670 3.960 -0.013 0.000 0.260 194 G C 0.642 175.596 174.900 0.090 0.000 0.976 194 G CA 0.191 45.340 45.100 0.082 0.000 0.655 194 G HN 0.537 nan 8.290 nan 0.000 0.533 195 K N -0.316 120.163 120.400 0.132 0.000 2.533 195 K HA 0.403 4.716 4.320 -0.013 0.000 0.202 195 K C 1.913 178.599 176.600 0.143 0.000 1.096 195 K CA 0.452 56.830 56.287 0.151 0.000 1.056 195 K CB 0.717 33.341 32.500 0.207 0.000 0.890 195 K HN 0.271 nan 8.250 nan 0.000 0.552 196 V N 1.353 121.330 119.914 0.105 0.000 2.343 196 V HA -0.234 3.878 4.120 -0.013 0.000 0.247 196 V C 1.568 177.654 176.094 -0.014 0.000 1.051 196 V CA 1.946 64.260 62.300 0.023 0.000 1.036 196 V CB -0.231 31.611 31.823 0.031 0.000 0.654 196 V HN 0.221 nan 8.190 nan 0.000 0.451 197 D N -0.244 120.165 120.400 0.014 0.000 2.144 197 D HA -0.195 4.438 4.640 -0.013 0.000 0.199 197 D C 2.155 178.452 176.300 -0.006 0.000 0.984 197 D CA 1.557 55.559 54.000 0.004 0.000 0.834 197 D CB -0.114 40.695 40.800 0.015 0.000 0.955 197 D HN 0.627 nan 8.370 nan 0.000 0.465 198 E N -0.153 120.053 120.200 0.010 0.000 2.047 198 E HA -0.133 4.209 4.350 -0.013 0.000 0.191 198 E C 1.161 177.749 176.600 -0.021 0.000 0.987 198 E CA 0.030 56.437 56.400 0.011 0.000 0.799 198 E CB -0.029 29.697 29.700 0.044 0.000 0.752 198 E HN 0.055 nan 8.360 nan 0.000 0.449 202 E N 0.682 120.861 120.200 -0.035 0.000 2.072 202 E HA -0.064 4.279 4.350 -0.013 0.000 0.191 202 E C 2.441 179.040 176.600 -0.002 0.000 0.985 202 E CA 1.295 57.687 56.400 -0.014 0.000 0.801 202 E CB -0.322 29.366 29.700 -0.020 0.000 0.750 202 E HN 0.449 nan 8.360 nan 0.000 0.452 203 C N 1.155 120.428 119.300 -0.046 0.000 2.429 203 C HA -0.119 4.334 4.460 -0.013 0.000 0.277 203 C C 2.716 177.659 174.990 -0.080 0.000 1.262 203 C CA 0.845 59.837 59.018 -0.043 0.000 1.733 203 C CB -0.820 26.864 27.740 -0.093 0.000 2.010 203 C HN 0.546 nan 8.230 nan 0.000 0.483 204 E N 0.910 121.040 120.200 -0.117 0.000 2.058 204 E HA -0.280 4.063 4.350 -0.013 0.000 0.194 204 E C 1.683 178.212 176.600 -0.119 0.000 0.997 204 E CA 1.760 58.065 56.400 -0.158 0.000 0.801 204 E CB -0.262 29.363 29.700 -0.126 0.000 0.746 204 E HN 0.505 nan 8.360 nan 0.000 0.450 205 D N -0.714 119.654 120.400 -0.053 0.000 2.123 205 D HA -0.202 4.431 4.640 -0.013 0.000 0.196 205 D C 1.783 178.077 176.300 -0.011 0.000 0.992 205 D CA 1.006 54.988 54.000 -0.029 0.000 0.833 205 D CB -0.318 40.484 40.800 0.003 0.000 0.954 205 D HN 0.291 nan 8.370 nan 0.000 0.455 206 Y N 0.415 120.668 120.300 -0.078 0.000 2.145 206 Y HA -0.121 4.422 4.550 -0.012 0.000 0.286 206 Y C 2.068 177.932 175.900 -0.061 0.000 1.145 206 Y CA 1.275 59.350 58.100 -0.041 0.000 1.148 206 Y CB -0.608 37.844 38.460 -0.014 0.000 0.981 206 Y HN 0.049 nan 8.280 nan 0.000 0.507 207 L N 0.423 121.526 121.223 -0.201 0.000 2.056 207 L HA -0.161 4.171 4.340 -0.013 0.000 0.207 207 L C 1.816 178.489 176.870 -0.330 0.000 1.078 207 L CA 2.105 56.696 54.840 -0.415 0.000 0.749 207 L CB -0.943 40.734 42.059 -0.637 0.000 0.901 207 L HN 0.143 nan 8.230 nan 0.000 0.433 208 D N -0.401 119.853 120.400 -0.244 0.000 2.117 208 D HA -0.170 4.463 4.640 -0.013 0.000 0.197 208 D C 2.334 178.543 176.300 -0.152 0.000 0.987 208 D CA 1.251 55.146 54.000 -0.176 0.000 0.829 208 D CB -0.065 40.654 40.800 -0.135 0.000 0.961 208 D HN 0.355 nan 8.370 nan 0.000 0.460 209 R N 0.209 120.608 120.500 -0.169 0.000 2.081 209 R HA 0.005 4.338 4.340 -0.013 0.000 0.235 209 R C 2.327 178.526 176.300 -0.168 0.000 1.131 209 R CA 0.744 56.754 56.100 -0.150 0.000 0.960 209 R CB 0.036 30.258 30.300 -0.131 0.000 0.856 209 R HN 0.065 nan 8.270 nan 0.000 0.436 210 R N 0.824 121.165 120.500 -0.266 0.000 2.081 210 R HA -0.068 4.264 4.340 -0.013 0.000 0.235 210 R C 2.275 178.557 176.300 -0.030 0.000 1.131 210 R CA 1.125 57.137 56.100 -0.146 0.000 0.960 210 R CB -0.603 29.642 30.300 -0.091 0.000 0.856 210 R HN 0.290 nan 8.270 nan 0.000 0.436 211 L N 0.828 122.013 121.223 -0.063 0.000 2.362 211 L HA -0.131 4.201 4.340 -0.013 0.000 0.219 211 L C 1.660 178.508 176.870 -0.036 0.000 1.134 211 L CA 0.787 55.609 54.840 -0.031 0.000 0.807 211 L CB -0.403 41.616 42.059 -0.067 0.000 0.927 211 L HN 0.127 nan 8.230 nan 0.000 0.447 212 N N 0.311 118.980 118.700 -0.052 0.000 2.461 212 N HA 0.006 4.738 4.740 -0.013 0.000 0.188 212 N C 1.172 176.665 175.510 -0.028 0.000 1.134 212 N CA 0.791 53.816 53.050 -0.042 0.000 0.878 212 N CB 0.279 38.736 38.487 -0.050 0.000 0.972 212 N HN 0.258 nan 8.380 nan 0.000 0.456 213 G N -0.059 108.729 108.800 -0.019 0.000 2.143 213 G HA2 -0.276 3.677 3.960 -0.013 0.000 0.248 213 G HA3 -0.276 3.677 3.960 -0.013 0.000 0.248 213 G C -0.160 174.732 174.900 -0.013 0.000 0.991 213 G CA 0.365 45.461 45.100 -0.006 0.000 0.689 213 G HN 0.507 nan 8.290 nan 0.000 0.522 214 E N -0.946 119.235 120.200 -0.032 0.000 2.292 214 E HA 0.708 5.051 4.350 -0.013 0.000 0.258 214 E C 1.375 177.954 176.600 -0.034 0.000 1.115 214 E CA -0.613 55.769 56.400 -0.030 0.000 0.929 214 E CB 0.582 30.258 29.700 -0.040 0.000 1.161 214 E HN 0.379 nan 8.360 nan 0.000 0.453 215 L N -1.008 120.212 121.223 -0.006 0.000 4.040 215 L HA -0.201 4.131 4.340 -0.013 0.000 0.410 215 L C -0.902 175.992 176.870 0.041 0.000 1.187 215 L CA -0.146 54.711 54.840 0.029 0.000 0.956 215 L CB -1.815 40.260 42.059 0.025 0.000 2.022 215 L HN 0.175 nan 8.230 nan 0.000 0.897 216 V N -1.544 118.385 119.914 0.025 0.000 2.841 216 V HA 0.549 4.661 4.120 -0.013 0.000 0.310 216 V C -1.846 174.263 176.094 0.025 0.000 1.090 216 V CA -1.279 61.038 62.300 0.028 0.000 0.930 216 V CB 2.209 34.044 31.823 0.020 0.000 1.014 216 V HN -0.091 nan 8.190 nan 0.000 0.425 217 P HA 0.192 nan 4.420 nan 0.000 0.270 217 P C -0.272 177.039 177.300 0.018 0.000 1.223 217 P CA -0.337 62.777 63.100 0.023 0.000 0.785 217 P CB 0.418 32.133 31.700 0.025 0.000 0.923 218 E N 2.112 122.322 120.200 0.015 0.000 2.422 218 E HA -0.005 4.338 4.350 -0.013 0.000 0.260 218 E C -1.285 175.322 176.600 0.012 0.000 1.108 218 E CA -1.187 55.220 56.400 0.012 0.000 0.943 218 E CB -0.721 28.985 29.700 0.011 0.000 0.961 218 E HN 0.330 nan 8.360 nan 0.000 0.443 219 P HA -0.169 nan 4.420 nan 0.000 0.216 219 P C 0.147 177.453 177.300 0.010 0.000 1.154 219 P CA 1.803 64.909 63.100 0.010 0.000 0.865 219 P CB 0.057 31.762 31.700 0.008 0.000 0.789 220 A N 0.000 122.826 122.820 0.009 0.000 2.254 220 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 220 A CA 0.000 52.042 52.037 0.009 0.000 0.836 220 A CB 0.000 19.005 19.000 0.008 0.000 0.831 220 A HN 0.000 nan 8.150 nan 0.000 0.486