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 2j4l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE IYADVKLIPH LTTQDLRKIX XXXXXXXXXX XXLLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.431 176.300 0.218 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 N N 2.649 121.503 118.700 0.257 0.000 2.509 2 N HA 0.750 5.490 4.740 0.000 0.000 0.287 2 N C -1.239 174.445 175.510 0.290 0.000 1.121 2 N CA -0.288 52.974 53.050 0.353 0.000 0.977 2 N CB 2.061 40.783 38.487 0.392 0.000 1.167 2 N HN 0.699 nan 8.380 nan 0.000 0.476 3 I N 1.224 121.962 120.570 0.280 0.000 2.692 3 I HA 0.362 4.532 4.170 0.000 0.000 0.293 3 I C -1.564 174.609 176.117 0.094 0.000 1.200 3 I CA -0.708 60.677 61.300 0.141 0.000 1.036 3 I CB 1.453 39.497 38.000 0.073 0.000 1.258 3 I HN 0.205 nan 8.210 nan 0.000 0.421 4 I N 7.569 128.142 120.570 0.006 0.000 2.412 4 I HA 0.412 4.582 4.170 0.000 0.000 0.296 4 I C -0.586 175.502 176.117 -0.048 0.000 0.987 4 I CA -0.704 60.578 61.300 -0.031 0.000 1.180 4 I CB 1.666 39.599 38.000 -0.112 0.000 1.340 4 I HN 0.503 nan 8.210 nan 0.000 0.455 5 L N 6.307 127.504 121.223 -0.043 0.000 2.342 5 L HA 0.374 4.714 4.340 0.000 0.000 0.276 5 L C -0.281 176.537 176.870 -0.086 0.000 0.997 5 L CA -0.645 54.154 54.840 -0.067 0.000 0.838 5 L CB 0.974 42.996 42.059 -0.062 0.000 1.224 5 L HN 0.449 nan 8.230 nan 0.000 0.416 6 K N 6.171 126.515 120.400 -0.094 0.000 2.267 6 K HA 0.345 4.665 4.320 0.000 0.000 0.282 6 K C -0.684 175.857 176.600 -0.098 0.000 1.078 6 K CA -0.584 55.645 56.287 -0.097 0.000 0.903 6 K CB 0.763 33.209 32.500 -0.091 0.000 1.111 6 K HN 0.493 nan 8.250 nan 0.000 0.475 7 I N 3.066 123.564 120.570 -0.119 0.000 2.304 7 I HA 0.048 4.218 4.170 0.000 0.000 0.291 7 I C 1.016 177.102 176.117 -0.051 0.000 1.018 7 I CA -0.369 60.806 61.300 -0.208 0.000 1.260 7 I CB 0.735 38.500 38.000 -0.392 0.000 1.390 7 I HN 0.505 nan 8.210 nan 0.000 0.475 8 S N 4.409 120.113 115.700 0.007 0.000 2.563 8 S HA 0.128 4.598 4.470 0.000 0.000 0.284 8 S C 1.601 176.302 174.600 0.168 0.000 1.331 8 S CA 0.321 58.591 58.200 0.116 0.000 1.047 8 S CB 0.986 64.327 63.200 0.235 0.000 0.859 8 S HN 0.861 nan 8.310 nan 0.000 0.514 9 G N 3.529 112.451 108.800 0.204 0.000 2.442 9 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 9 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 9 G C 1.332 176.403 174.900 0.284 0.000 1.141 9 G CA 0.795 46.074 45.100 0.299 0.000 0.763 9 G HN 0.845 nan 8.290 nan 0.000 0.554 10 K N -0.436 120.087 120.400 0.204 0.000 2.160 10 K HA -0.137 4.183 4.320 0.000 0.000 0.206 10 K C 2.069 178.692 176.600 0.038 0.000 1.047 10 K CA 1.151 57.543 56.287 0.175 0.000 0.930 10 K CB -0.375 32.283 32.500 0.265 0.000 0.720 10 K HN 0.341 nan 8.250 nan 0.000 0.450 11 F N 0.956 120.645 119.950 -0.435 0.000 2.147 11 F HA -0.260 4.267 4.527 0.000 0.000 0.301 11 F C 1.476 176.837 175.800 -0.732 0.000 1.084 11 F CA 1.625 59.008 58.000 -1.028 0.000 1.268 11 F CB -0.129 38.044 39.000 -1.377 0.000 1.009 11 F HN -0.080 nan 8.300 nan 0.000 0.486 12 F N -0.309 119.631 119.950 -0.018 0.000 2.698 12 F HA 0.019 4.546 4.527 0.000 0.000 0.295 12 F C 1.974 177.742 175.800 -0.054 0.000 1.124 12 F CA 0.352 58.324 58.000 -0.046 0.000 1.426 12 F CB -0.500 38.532 39.000 0.053 0.000 1.120 12 F HN -0.111 nan 8.300 nan 0.000 0.583 13 D N 0.513 120.978 120.400 0.108 0.000 2.277 13 D HA -0.102 4.538 4.640 0.000 0.000 0.208 13 D C 1.642 177.952 176.300 0.017 0.000 0.962 13 D CA 0.762 54.809 54.000 0.078 0.000 0.865 13 D CB -0.340 40.512 40.800 0.087 0.000 0.939 13 D HN 0.391 nan 8.370 nan 0.000 0.510 14 E N 0.579 120.752 120.200 -0.046 0.000 2.409 14 E HA -0.111 4.239 4.350 0.000 0.000 0.198 14 E C -0.336 176.226 176.600 -0.064 0.000 1.024 14 E CA 0.293 56.657 56.400 -0.060 0.000 0.861 14 E CB -0.127 29.509 29.700 -0.107 0.000 0.788 14 E HN 0.219 nan 8.360 nan 0.000 0.521 15 D N 0.700 121.066 120.400 -0.057 0.000 2.751 15 D HA -0.166 4.474 4.640 0.000 0.000 0.233 15 D C -0.695 175.562 176.300 -0.073 0.000 1.149 15 D CA 0.402 54.381 54.000 -0.034 0.000 0.682 15 D CB -0.950 39.847 40.800 -0.004 0.000 1.068 15 D HN 0.151 nan 8.370 nan 0.000 0.429 16 N N 0.256 118.864 118.700 -0.154 0.000 2.439 16 N HA 0.203 4.943 4.740 0.000 0.000 0.249 16 N C 1.446 176.838 175.510 -0.197 0.000 1.003 16 N CA -0.150 52.790 53.050 -0.183 0.000 0.942 16 N CB 1.615 39.945 38.487 -0.261 0.000 1.115 16 N HN 0.113 nan 8.380 nan 0.000 0.505 17 V N 0.161 120.011 119.914 -0.106 0.000 2.548 17 V HA -0.090 4.030 4.120 0.000 0.000 0.249 17 V C 1.627 177.671 176.094 -0.083 0.000 1.055 17 V CA 1.239 63.497 62.300 -0.069 0.000 1.065 17 V CB -0.204 31.604 31.823 -0.025 0.000 0.681 17 V HN 0.486 nan 8.190 nan 0.000 0.462 18 D N 1.023 121.369 120.400 -0.090 0.000 2.221 18 D HA -0.189 4.451 4.640 0.000 0.000 0.204 18 D C 2.002 178.247 176.300 -0.093 0.000 0.982 18 D CA 1.801 55.761 54.000 -0.066 0.000 0.857 18 D CB -0.198 40.572 40.800 -0.050 0.000 0.934 18 D HN 0.724 nan 8.370 nan 0.000 0.475 19 N N -0.392 118.151 118.700 -0.263 0.000 2.135 19 N HA -0.043 4.697 4.740 0.000 0.000 0.186 19 N C 2.090 177.564 175.510 -0.060 0.000 1.027 19 N CA 0.327 53.101 53.050 -0.459 0.000 0.849 19 N CB 0.074 37.600 38.487 -1.601 0.000 1.002 19 N HN 0.107 nan 8.380 nan 0.000 0.425 20 L N 1.172 122.334 121.223 -0.101 0.000 2.131 20 L HA -0.143 4.197 4.340 0.000 0.000 0.210 20 L C 2.060 179.006 176.870 0.126 0.000 1.092 20 L CA 0.487 55.411 54.840 0.141 0.000 0.759 20 L CB -0.270 41.850 42.059 0.102 0.000 0.903 20 L HN 0.246 nan 8.230 nan 0.000 0.435 21 I N -0.667 119.941 120.570 0.063 0.000 2.113 21 I HA -0.259 3.911 4.170 0.000 0.000 0.238 21 I C 2.632 178.794 176.117 0.074 0.000 1.070 21 I CA 1.546 62.882 61.300 0.059 0.000 1.332 21 I CB -1.140 36.879 38.000 0.031 0.000 1.044 21 I HN 0.117 nan 8.210 nan 0.000 0.402 22 V N 1.004 120.969 119.914 0.085 0.000 2.594 22 V HA -0.218 3.902 4.120 0.000 0.000 0.253 22 V C 2.420 178.572 176.094 0.097 0.000 1.069 22 V CA 1.441 63.795 62.300 0.090 0.000 1.082 22 V CB -0.284 31.602 31.823 0.104 0.000 0.680 22 V HN 0.351 nan 8.190 nan 0.000 0.469 23 L N 0.936 122.241 121.223 0.137 0.000 2.027 23 L HA -0.077 4.263 4.340 0.000 0.000 0.206 23 L C 2.615 179.522 176.870 0.062 0.000 1.074 23 L CA 2.652 57.541 54.840 0.080 0.000 0.745 23 L CB -1.025 41.086 42.059 0.086 0.000 0.898 23 L HN 0.399 nan 8.230 nan 0.000 0.433 24 R N -0.878 119.672 120.500 0.083 0.000 2.091 24 R HA -0.212 4.128 4.340 0.000 0.000 0.238 24 R C 2.250 178.584 176.300 0.058 0.000 1.136 24 R CA 2.008 58.151 56.100 0.072 0.000 0.959 24 R CB -0.263 30.084 30.300 0.078 0.000 0.856 24 R HN 0.587 nan 8.270 nan 0.000 0.437 25 Q N 0.028 119.861 119.800 0.055 0.000 1.985 25 Q HA -0.198 4.142 4.340 0.000 0.000 0.207 25 Q C 2.240 178.263 176.000 0.039 0.000 0.996 25 Q CA 2.465 58.296 55.803 0.046 0.000 0.851 25 Q CB -0.242 28.523 28.738 0.044 0.000 0.921 25 Q HN 0.498 nan 8.270 nan 0.000 0.418 26 S N 0.771 116.490 115.700 0.032 0.000 2.383 26 S HA -0.141 4.329 4.470 0.000 0.000 0.229 26 S C 1.966 176.574 174.600 0.014 0.000 1.030 26 S CA 1.002 59.210 58.200 0.013 0.000 1.002 26 S CB -0.333 62.865 63.200 -0.003 0.000 0.829 26 S HN 0.200 nan 8.310 nan 0.000 0.467 27 I N 2.098 122.683 120.570 0.026 0.000 2.286 27 I HA -0.047 4.123 4.170 0.000 0.000 0.248 27 I C 2.538 178.687 176.117 0.052 0.000 1.115 27 I CA 1.290 62.614 61.300 0.038 0.000 1.392 27 I CB -1.061 36.969 38.000 0.050 0.000 1.065 27 I HN 0.336 nan 8.210 nan 0.000 0.418 28 K N 0.558 120.988 120.400 0.051 0.000 2.057 28 K HA -0.195 4.125 4.320 0.000 0.000 0.206 28 K C 2.100 178.735 176.600 0.059 0.000 1.050 28 K CA 1.256 57.575 56.287 0.054 0.000 0.935 28 K CB 0.048 32.577 32.500 0.049 0.000 0.715 28 K HN 0.217 nan 8.250 nan 0.000 0.439 29 E N 0.493 120.725 120.200 0.052 0.000 2.072 29 E HA -0.136 4.214 4.350 0.000 0.000 0.190 29 E C 1.924 178.579 176.600 0.091 0.000 0.982 29 E CA 0.738 57.174 56.400 0.060 0.000 0.803 29 E CB 0.066 29.792 29.700 0.043 0.000 0.755 29 E HN 0.191 nan 8.360 nan 0.000 0.453 30 L N 0.399 121.664 121.223 0.070 0.000 2.012 30 L HA -0.239 4.101 4.340 0.000 0.000 0.210 30 L C 2.628 179.647 176.870 0.248 0.000 1.073 30 L CA 1.213 56.119 54.840 0.110 0.000 0.748 30 L CB -0.563 41.483 42.059 -0.021 0.000 0.891 30 L HN 0.258 nan 8.230 nan 0.000 0.431 31 A N -0.372 122.540 122.820 0.154 0.000 1.873 31 A HA -0.295 4.025 4.320 0.000 0.000 0.218 31 A C 2.029 179.684 177.584 0.119 0.000 1.193 31 A CA 2.157 54.274 52.037 0.133 0.000 0.629 31 A CB -0.764 18.285 19.000 0.083 0.000 0.826 31 A HN 0.434 nan 8.150 nan 0.000 0.447 32 D N -0.079 120.383 120.400 0.103 0.000 2.103 32 D HA -0.160 4.480 4.640 0.000 0.000 0.190 32 D C 0.918 177.271 176.300 0.089 0.000 0.997 32 D CA 1.380 55.428 54.000 0.080 0.000 0.833 32 D CB -0.355 40.487 40.800 0.071 0.000 0.961 32 D HN 0.387 nan 8.370 nan 0.000 0.447 33 N N 0.321 119.112 118.700 0.151 0.000 2.678 33 N HA -0.041 4.699 4.740 0.000 0.000 0.199 33 N C 0.826 176.332 175.510 -0.007 0.000 1.353 33 N CA 0.764 53.901 53.050 0.144 0.000 0.916 33 N CB 0.337 39.010 38.487 0.310 0.000 1.057 33 N HN 0.286 nan 8.380 nan 0.000 0.449 34 G N 0.400 109.196 108.800 -0.008 0.000 2.212 34 G HA2 -0.267 3.693 3.960 0.000 0.000 0.255 34 G HA3 -0.267 3.693 3.960 0.000 0.000 0.255 34 G C -0.426 174.323 174.900 -0.252 0.000 1.062 34 G CA -0.337 44.681 45.100 -0.136 0.000 0.815 34 G HN 0.281 nan 8.290 nan 0.000 0.497 35 F N -0.300 119.672 119.950 0.037 0.000 2.520 35 F HA 0.638 5.165 4.527 0.000 0.000 0.322 35 F C 0.897 176.736 175.800 0.064 0.000 1.103 35 F CA -1.016 57.019 58.000 0.058 0.000 0.926 35 F CB 1.539 40.577 39.000 0.062 0.000 1.154 35 F HN -0.059 nan 8.300 nan 0.000 0.453 36 R N 1.859 122.537 120.500 0.298 0.000 2.349 36 R HA 0.690 5.030 4.340 0.000 0.000 0.299 36 R C -1.331 175.182 176.300 0.355 0.000 1.027 36 R CA -0.758 55.466 56.100 0.206 0.000 0.958 36 R CB 1.865 32.245 30.300 0.134 0.000 1.047 36 R HN 0.389 nan 8.270 nan 0.000 0.468 37 V N 1.789 121.879 119.914 0.293 0.000 2.487 37 V HA 0.474 4.594 4.120 0.000 0.000 0.298 37 V C 0.371 176.735 176.094 0.450 0.000 1.028 37 V CA -0.855 61.639 62.300 0.323 0.000 0.860 37 V CB 1.928 33.852 31.823 0.168 0.000 0.991 37 V HN 0.947 nan 8.190 nan 0.000 0.427 38 G N 4.336 113.416 108.800 0.466 0.000 2.388 38 G HA2 0.782 4.742 3.960 0.000 0.000 0.330 38 G HA3 0.782 4.742 3.960 0.000 0.000 0.330 38 G C -0.994 174.028 174.900 0.204 0.000 1.142 38 G CA -0.509 44.875 45.100 0.474 0.000 0.908 38 G HN 0.596 nan 8.290 nan 0.000 0.473 39 I N 1.345 122.018 120.570 0.171 0.000 2.465 39 I HA 0.348 4.519 4.170 0.000 0.000 0.291 39 I C -0.689 175.422 176.117 -0.010 0.000 1.014 39 I CA -1.029 60.299 61.300 0.048 0.000 1.093 39 I CB 2.561 40.584 38.000 0.040 0.000 1.267 39 I HN 0.071 nan 8.210 nan 0.000 0.431 40 V N 4.043 123.910 119.914 -0.077 0.000 2.444 40 V HA 0.412 4.532 4.120 0.000 0.000 0.294 40 V C 0.074 176.104 176.094 -0.106 0.000 1.022 40 V CA -0.551 61.666 62.300 -0.138 0.000 0.850 40 V CB 1.840 33.536 31.823 -0.211 0.000 0.992 40 V HN 0.848 nan 8.190 nan 0.000 0.426 41 T N 1.663 116.152 114.554 -0.109 0.000 2.824 41 T HA 0.735 5.085 4.350 0.000 0.000 0.280 41 T C 0.379 175.027 174.700 -0.086 0.000 0.995 41 T CA -0.325 61.752 62.100 -0.037 0.000 1.009 41 T CB 1.676 70.487 68.868 -0.096 0.000 0.955 41 T HN 0.841 nan 8.240 nan 0.000 0.452 42 G N 0.736 109.550 108.800 0.022 0.000 2.562 42 G HA2 0.486 4.446 3.960 0.000 0.000 0.275 42 G HA3 0.486 4.446 3.960 0.000 0.000 0.275 42 G C 1.028 175.908 174.900 -0.033 0.000 1.196 42 G CA -0.554 44.539 45.100 -0.013 0.000 0.908 42 G HN 1.005 nan 8.290 nan 0.000 0.524 43 G N -0.693 108.087 108.800 -0.034 0.000 2.443 43 G HA2 0.350 4.310 3.960 0.000 0.000 0.219 43 G HA3 0.350 4.310 3.960 0.000 0.000 0.219 43 G C 1.308 176.227 174.900 0.032 0.000 1.131 43 G CA 1.030 46.114 45.100 -0.027 0.000 0.775 43 G HN 1.916 nan 8.290 nan 0.000 0.547 44 G N -0.196 108.656 108.800 0.087 0.000 2.598 44 G HA2 -0.218 3.742 3.960 0.000 0.000 0.269 44 G HA3 -0.218 3.742 3.960 0.000 0.000 0.269 44 G C 1.509 176.472 174.900 0.105 0.000 1.289 44 G CA 1.487 46.666 45.100 0.132 0.000 0.926 44 G HN 1.361 nan 8.290 nan 0.000 0.567 45 S N -1.726 114.042 115.700 0.113 0.000 2.402 45 S HA -0.097 4.373 4.470 0.000 0.000 0.229 45 S C 2.240 176.908 174.600 0.113 0.000 1.021 45 S CA 2.492 60.750 58.200 0.097 0.000 0.974 45 S CB -0.717 62.534 63.200 0.086 0.000 0.800 45 S HN 1.118 nan 8.310 nan 0.000 0.484 46 T N 2.942 117.573 114.554 0.129 0.000 2.652 46 T HA -0.029 4.321 4.350 0.000 0.000 0.267 46 T C 2.248 177.089 174.700 0.235 0.000 1.039 46 T CA 1.622 63.837 62.100 0.193 0.000 1.153 46 T CB -0.990 67.962 68.868 0.139 0.000 0.863 46 T HN 0.657 nan 8.240 nan 0.000 0.428 47 A N 1.900 124.803 122.820 0.137 0.000 1.892 47 A HA -0.212 4.108 4.320 0.000 0.000 0.218 47 A C 2.361 180.033 177.584 0.148 0.000 1.188 47 A CA 1.892 54.004 52.037 0.125 0.000 0.631 47 A CB -0.614 18.423 19.000 0.063 0.000 0.822 47 A HN 0.469 nan 8.150 nan 0.000 0.447 48 R N -1.072 119.496 120.500 0.113 0.000 2.097 48 R HA -0.176 4.164 4.340 0.000 0.000 0.236 48 R C 2.593 178.944 176.300 0.085 0.000 1.135 48 R CA 1.740 57.892 56.100 0.087 0.000 0.934 48 R CB -0.466 29.874 30.300 0.067 0.000 0.846 48 R HN 0.608 nan 8.270 nan 0.000 0.431 49 R N 0.181 120.729 120.500 0.080 0.000 2.103 49 R HA -0.209 4.131 4.340 0.000 0.000 0.242 49 R C 1.898 178.171 176.300 -0.045 0.000 1.142 49 R CA 1.789 57.889 56.100 0.000 0.000 0.960 49 R CB -0.309 29.965 30.300 -0.042 0.000 0.858 49 R HN 0.293 nan 8.270 nan 0.000 0.439 50 Y N 0.427 120.750 120.300 0.038 0.000 2.263 50 Y HA -0.079 4.471 4.550 0.000 0.000 0.292 50 Y C 2.235 178.163 175.900 0.047 0.000 1.130 50 Y CA 1.396 59.522 58.100 0.043 0.000 1.179 50 Y CB -0.005 38.488 38.460 0.055 0.000 0.998 50 Y HN 0.024 nan 8.280 nan 0.000 0.532 51 I N -0.035 120.650 120.570 0.191 0.000 2.252 51 I HA -0.300 3.870 4.170 0.000 0.000 0.245 51 I C 2.444 178.610 176.117 0.081 0.000 1.102 51 I CA 1.385 62.763 61.300 0.130 0.000 1.385 51 I CB -0.344 37.718 38.000 0.103 0.000 1.064 51 I HN 0.119 nan 8.210 nan 0.000 0.414 52 K N 1.454 121.887 120.400 0.056 0.000 1.987 52 K HA -0.281 4.039 4.320 0.000 0.000 0.216 52 K C 2.236 178.846 176.600 0.017 0.000 1.051 52 K CA 2.013 58.317 56.287 0.028 0.000 0.942 52 K CB -0.498 32.009 32.500 0.011 0.000 0.722 52 K HN 0.086 nan 8.250 nan 0.000 0.444 53 L N 1.150 122.368 121.223 -0.008 0.000 2.013 53 L HA -0.177 4.163 4.340 0.000 0.000 0.212 53 L C 2.364 179.241 176.870 0.012 0.000 1.073 53 L CA 2.384 57.209 54.840 -0.025 0.000 0.753 53 L CB -1.098 40.904 42.059 -0.094 0.000 0.890 53 L HN 0.412 nan 8.230 nan 0.000 0.432 54 A N -0.468 122.382 122.820 0.050 0.000 1.877 54 A HA -0.269 4.051 4.320 0.000 0.000 0.216 54 A C 2.555 180.174 177.584 0.058 0.000 1.186 54 A CA 1.885 53.965 52.037 0.072 0.000 0.620 54 A CB -0.710 18.362 19.000 0.120 0.000 0.822 54 A HN 0.543 nan 8.150 nan 0.000 0.443 55 R N -0.278 120.255 120.500 0.056 0.000 2.105 55 R HA -0.186 4.154 4.340 0.000 0.000 0.239 55 R C 2.027 178.347 176.300 0.032 0.000 1.135 55 R CA 1.811 57.939 56.100 0.047 0.000 0.967 55 R CB -0.322 30.004 30.300 0.043 0.000 0.861 55 R HN 0.661 nan 8.270 nan 0.000 0.442 56 E N 0.374 120.588 120.200 0.023 0.000 2.219 56 E HA -0.183 4.167 4.350 0.000 0.000 0.198 56 E C 1.351 177.959 176.600 0.013 0.000 0.998 56 E CA 1.573 57.981 56.400 0.014 0.000 0.818 56 E CB -0.063 29.640 29.700 0.004 0.000 0.741 56 E HN 0.649 nan 8.360 nan 0.000 0.477 57 I N -4.498 116.082 120.570 0.016 0.000 3.889 57 I HA 0.426 4.596 4.170 0.000 0.000 0.332 57 I C 0.756 176.883 176.117 0.018 0.000 1.493 57 I CA 0.211 61.519 61.300 0.013 0.000 1.158 57 I CB 0.384 38.389 38.000 0.009 0.000 1.117 57 I HN 0.073 nan 8.210 nan 0.000 0.411 58 G N 2.287 111.102 108.800 0.025 0.000 2.198 58 G HA2 -0.195 3.765 3.960 0.000 0.000 0.257 58 G HA3 -0.195 3.765 3.960 0.000 0.000 0.257 58 G C 0.024 174.950 174.900 0.043 0.000 1.042 58 G CA -0.143 44.976 45.100 0.031 0.000 0.791 58 G HN 0.405 nan 8.290 nan 0.000 0.502 59 I N 1.265 121.870 120.570 0.057 0.000 2.529 59 I HA 0.349 4.519 4.170 0.000 0.000 0.284 59 I C 1.665 177.862 176.117 0.132 0.000 1.082 59 I CA 0.183 61.535 61.300 0.086 0.000 1.406 59 I CB 0.262 38.324 38.000 0.103 0.000 1.405 59 I HN 0.218 nan 8.210 nan 0.000 0.548 60 G N 3.985 112.906 108.800 0.202 0.000 2.630 60 G HA2 -0.030 3.930 3.960 0.000 0.000 0.236 60 G HA3 -0.030 3.930 3.960 0.000 0.000 0.236 60 G C 0.852 175.844 174.900 0.154 0.000 1.248 60 G CA -0.156 45.064 45.100 0.201 0.000 0.844 60 G HN 0.768 nan 8.290 nan 0.000 0.588 61 E N 0.851 121.097 120.200 0.077 0.000 2.118 61 E HA -0.126 4.224 4.350 0.000 0.000 0.195 61 E C 2.717 179.312 176.600 -0.008 0.000 0.992 61 E CA 1.848 58.269 56.400 0.035 0.000 0.804 61 E CB -0.320 29.388 29.700 0.013 0.000 0.741 61 E HN 0.521 nan 8.360 nan 0.000 0.458 62 A N -0.517 122.253 122.820 -0.084 0.000 1.908 62 A HA -0.200 4.120 4.320 0.000 0.000 0.218 62 A C 1.949 179.351 177.584 -0.303 0.000 1.181 62 A CA 1.689 53.575 52.037 -0.251 0.000 0.627 62 A CB -0.923 17.817 19.000 -0.433 0.000 0.818 62 A HN 0.419 nan 8.150 nan 0.000 0.445 63 Y N -0.009 120.318 120.300 0.045 0.000 2.395 63 Y HA 0.033 4.583 4.550 0.000 0.000 0.293 63 Y C 2.110 178.053 175.900 0.071 0.000 1.123 63 Y CA 0.774 58.913 58.100 0.064 0.000 1.227 63 Y CB -0.383 38.115 38.460 0.065 0.000 1.012 63 Y HN 0.169 nan 8.280 nan 0.000 0.552 64 L N -0.570 120.752 121.223 0.164 0.000 2.056 64 L HA -0.204 4.136 4.340 0.000 0.000 0.207 64 L C 1.879 178.801 176.870 0.086 0.000 1.078 64 L CA 1.284 56.200 54.840 0.127 0.000 0.749 64 L CB -0.489 41.625 42.059 0.093 0.000 0.901 64 L HN 0.125 nan 8.230 nan 0.000 0.433 65 D N 0.178 120.599 120.400 0.034 0.000 2.104 65 D HA -0.168 4.472 4.640 0.000 0.000 0.194 65 D C 2.183 178.480 176.300 -0.005 0.000 0.994 65 D CA 1.097 55.094 54.000 -0.005 0.000 0.830 65 D CB -0.114 40.659 40.800 -0.045 0.000 0.959 65 D HN 0.045 nan 8.370 nan 0.000 0.452 66 L N 0.504 121.737 121.223 0.016 0.000 2.079 66 L HA -0.114 4.226 4.340 0.000 0.000 0.210 66 L C 2.417 179.368 176.870 0.135 0.000 1.081 66 L CA 1.096 55.959 54.840 0.040 0.000 0.752 66 L CB -0.857 41.291 42.059 0.147 0.000 0.896 66 L HN 0.132 nan 8.230 nan 0.000 0.433 67 L N -1.421 119.915 121.223 0.189 0.000 2.093 67 L HA -0.127 4.213 4.340 0.000 0.000 0.208 67 L C 2.409 179.351 176.870 0.119 0.000 1.085 67 L CA 1.210 56.171 54.840 0.201 0.000 0.755 67 L CB -0.990 41.186 42.059 0.195 0.000 0.904 67 L HN 0.397 nan 8.230 nan 0.000 0.435 68 G N -0.059 108.783 108.800 0.069 0.000 2.421 68 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 68 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 68 G C 1.586 176.467 174.900 -0.032 0.000 1.143 68 G CA 0.300 45.416 45.100 0.027 0.000 0.784 68 G HN 0.242 nan 8.290 nan 0.000 0.541 69 I N -0.945 119.574 120.570 -0.084 0.000 2.202 69 I HA -0.143 4.027 4.170 0.000 0.000 0.242 69 I C 2.583 178.568 176.117 -0.221 0.000 1.091 69 I CA 0.971 62.144 61.300 -0.211 0.000 1.368 69 I CB -0.265 37.542 38.000 -0.322 0.000 1.058 69 I HN 0.256 nan 8.210 nan 0.000 0.410 70 W N 0.819 122.084 121.300 -0.058 0.000 2.338 70 W HA -0.210 4.450 4.660 -0.000 0.000 0.304 70 W C 2.770 179.221 176.519 -0.113 0.000 1.212 70 W CA 1.068 58.370 57.345 -0.072 0.000 1.264 70 W CB -0.238 29.174 29.460 -0.080 0.000 1.142 70 W HN 0.098 nan 8.180 nan 0.000 0.512 71 A N 0.066 122.940 122.820 0.090 0.000 1.930 71 A HA -0.236 4.084 4.320 0.000 0.000 0.217 71 A C 2.009 179.557 177.584 -0.059 0.000 1.175 71 A CA 2.219 54.248 52.037 -0.014 0.000 0.627 71 A CB -1.299 17.689 19.000 -0.019 0.000 0.815 71 A HN 0.277 nan 8.150 nan 0.000 0.443 72 S N -0.375 115.272 115.700 -0.087 0.000 2.423 72 S HA -0.130 4.340 4.470 0.000 0.000 0.231 72 S C 1.949 176.431 174.600 -0.197 0.000 1.014 72 S CA 1.100 59.203 58.200 -0.162 0.000 0.965 72 S CB -0.374 62.724 63.200 -0.170 0.000 0.785 72 S HN 0.602 nan 8.310 nan 0.000 0.495 73 R N 0.126 120.549 120.500 -0.127 0.000 2.090 73 R HA 0.166 4.506 4.340 0.000 0.000 0.228 73 R C 2.297 178.570 176.300 -0.045 0.000 1.110 73 R CA 1.070 57.096 56.100 -0.123 0.000 0.973 73 R CB -0.587 29.716 30.300 0.005 0.000 0.869 73 R HN 0.377 nan 8.270 nan 0.000 0.440 74 L N 1.509 122.765 121.223 0.054 0.000 2.079 74 L HA -0.196 4.144 4.340 0.000 0.000 0.210 74 L C 1.177 177.990 176.870 -0.094 0.000 1.081 74 L CA 1.884 56.763 54.840 0.066 0.000 0.752 74 L CB -0.488 41.581 42.059 0.017 0.000 0.896 74 L HN 0.174 nan 8.230 nan 0.000 0.433 75 N N -0.985 117.548 118.700 -0.277 0.000 2.270 75 N HA -0.101 4.639 4.740 0.000 0.000 0.181 75 N C 1.837 177.080 175.510 -0.444 0.000 1.016 75 N CA 0.825 53.530 53.050 -0.575 0.000 0.870 75 N CB -0.190 37.632 38.487 -1.109 0.000 0.979 75 N HN 0.495 nan 8.380 nan 0.000 0.431 76 A N 0.630 123.233 122.820 -0.363 0.000 1.902 76 A HA -0.170 4.150 4.320 0.000 0.000 0.217 76 A C 1.651 178.990 177.584 -0.408 0.000 1.181 76 A CA 1.205 53.031 52.037 -0.352 0.000 0.623 76 A CB -0.815 17.937 19.000 -0.413 0.000 0.818 76 A HN 0.290 nan 8.150 nan 0.000 0.443 77 Y N -0.809 119.281 120.300 -0.350 0.000 2.145 77 Y HA -0.143 4.407 4.550 0.000 0.000 0.286 77 Y C 2.253 177.713 175.900 -0.734 0.000 1.145 77 Y CA 1.360 59.052 58.100 -0.680 0.000 1.148 77 Y CB -0.676 37.385 38.460 -0.665 0.000 0.981 77 Y HN 0.328 nan 8.280 nan 0.000 0.507 78 L N -0.641 120.465 121.223 -0.195 0.000 2.012 78 L HA -0.194 4.146 4.340 0.000 0.000 0.210 78 L C 2.199 179.113 176.870 0.073 0.000 1.073 78 L CA 1.583 56.424 54.840 0.001 0.000 0.748 78 L CB -0.933 41.160 42.059 0.058 0.000 0.891 78 L HN 0.043 nan 8.230 nan 0.000 0.431 79 V N -0.393 119.556 119.914 0.058 0.000 2.295 79 V HA -0.349 3.771 4.120 0.000 0.000 0.246 79 V C 2.574 178.717 176.094 0.080 0.000 1.049 79 V CA 2.190 64.568 62.300 0.131 0.000 1.024 79 V CB -0.593 31.314 31.823 0.139 0.000 0.648 79 V HN 0.642 nan 8.190 nan 0.000 0.447 80 M N -0.336 119.251 119.600 -0.022 0.000 2.065 80 M HA -0.241 4.240 4.480 0.000 0.000 0.259 80 M C 2.233 178.654 176.300 0.202 0.000 1.069 80 M CA 2.292 57.606 55.300 0.024 0.000 1.110 80 M CB -0.403 32.135 32.600 -0.103 0.000 1.328 80 M HN 0.323 nan 8.290 nan 0.000 0.405 81 F N 0.278 120.296 119.950 0.115 0.000 2.192 81 F HA -0.254 4.273 4.527 0.000 0.000 0.301 81 F C 2.750 178.598 175.800 0.080 0.000 1.079 81 F CA 0.945 59.003 58.000 0.097 0.000 1.303 81 F CB -0.493 38.567 39.000 0.100 0.000 1.024 81 F HN 0.456 nan 8.300 nan 0.000 0.494 82 S N 0.243 116.108 115.700 0.274 0.000 2.446 82 S HA -0.037 4.433 4.470 0.000 0.000 0.225 82 S C 1.495 176.182 174.600 0.144 0.000 1.016 82 S CA 0.415 58.725 58.200 0.183 0.000 0.943 82 S CB -0.645 62.656 63.200 0.168 0.000 0.786 82 S HN 0.412 nan 8.310 nan 0.000 0.508 83 L N 1.150 122.460 121.223 0.145 0.000 2.558 83 L HA 0.208 4.548 4.340 0.000 0.000 0.225 83 L C 1.287 178.224 176.870 0.113 0.000 1.128 83 L CA -0.147 54.762 54.840 0.115 0.000 0.868 83 L CB -0.612 41.511 42.059 0.106 0.000 1.006 83 L HN 0.409 nan 8.230 nan 0.000 0.454 84 Q N 1.674 121.556 119.800 0.138 0.000 3.089 84 Q HA -0.278 4.062 4.340 0.000 0.000 0.398 84 Q C 0.056 176.105 176.000 0.082 0.000 1.125 84 Q CA 1.193 57.067 55.803 0.119 0.000 1.180 84 Q CB 0.198 28.997 28.738 0.102 0.000 1.134 84 Q HN 0.353 nan 8.270 nan 0.000 0.478 85 D N 1.437 121.880 120.400 0.072 0.000 2.876 85 D HA -0.230 4.410 4.640 0.000 0.000 0.196 85 D C 0.461 176.795 176.300 0.058 0.000 1.014 85 D CA 1.527 55.560 54.000 0.055 0.000 1.012 85 D CB -0.851 39.975 40.800 0.043 0.000 1.080 85 D HN 0.604 nan 8.370 nan 0.000 0.438 86 L N -0.731 120.534 121.223 0.070 0.000 2.717 86 L HA 0.401 4.741 4.340 0.000 0.000 0.239 86 L C 1.023 177.940 176.870 0.079 0.000 1.086 86 L CA 0.459 55.338 54.840 0.065 0.000 0.897 86 L CB 0.444 42.543 42.059 0.066 0.000 1.214 86 L HN 0.045 nan 8.230 nan 0.000 0.508 87 A N -0.722 122.157 122.820 0.099 0.000 2.325 87 A HA 0.434 4.754 4.320 0.000 0.000 0.333 87 A C -1.402 176.276 177.584 0.157 0.000 1.155 87 A CA -0.315 51.798 52.037 0.126 0.000 0.814 87 A CB 0.528 19.601 19.000 0.121 0.000 1.206 87 A HN 0.142 nan 8.150 nan 0.000 0.482 88 Y N 3.015 123.364 120.300 0.082 0.000 2.496 88 Y HA 0.210 4.760 4.550 -0.000 0.000 0.334 88 Y C 0.650 176.646 175.900 0.160 0.000 1.080 88 Y CA -0.697 57.474 58.100 0.119 0.000 1.355 88 Y CB 0.563 39.106 38.460 0.138 0.000 1.193 88 Y HN 0.554 nan 8.280 nan 0.000 0.523 89 M N 7.878 127.246 119.600 -0.387 0.000 3.722 89 M HA 0.016 4.496 4.480 0.000 0.000 0.183 89 M C -0.555 175.675 176.300 -0.118 0.000 1.485 89 M CA 0.847 56.050 55.300 -0.162 0.000 1.685 89 M CB -2.055 30.516 32.600 -0.048 0.000 1.198 89 M HN 0.655 nan 8.290 nan 0.000 0.494 90 H N -0.820 118.126 119.070 -0.206 0.000 3.029 90 H HA 0.338 4.894 4.556 0.000 0.000 0.358 90 H C -1.758 173.608 175.328 0.065 0.000 1.129 90 H CA -0.434 55.619 56.048 0.008 0.000 1.230 90 H CB 2.079 31.873 29.762 0.054 0.000 1.827 90 H HN -0.041 nan 8.280 nan 0.000 0.530 91 V N 7.672 127.231 119.914 -0.592 0.000 2.288 91 V HA 0.185 4.305 4.120 0.000 0.000 0.266 91 V C -1.929 173.841 176.094 -0.540 0.000 1.048 91 V CA -1.363 60.615 62.300 -0.538 0.000 0.842 91 V CB 0.659 32.015 31.823 -0.777 0.000 1.064 91 V HN 0.587 nan 8.190 nan 0.000 0.472 92 P HA 0.010 nan 4.420 nan 0.000 0.264 92 P C -0.174 177.182 177.300 0.093 0.000 1.183 92 P CA 0.252 63.373 63.100 0.034 0.000 0.763 92 P CB 0.764 32.621 31.700 0.260 0.000 0.807 93 Q N 0.499 120.346 119.800 0.077 0.000 2.219 93 Q HA 0.179 4.519 4.340 0.000 0.000 0.209 93 Q C 0.378 176.377 176.000 -0.002 0.000 0.854 93 Q CA -0.045 55.792 55.803 0.058 0.000 0.960 93 Q CB 0.333 29.065 28.738 -0.010 0.000 1.116 93 Q HN 0.621 nan 8.270 nan 0.000 0.500 94 S N -1.307 114.207 115.700 -0.310 0.000 2.588 94 S HA 0.264 4.734 4.470 0.000 0.000 0.269 94 S C 0.077 173.956 174.600 -1.202 0.000 1.157 94 S CA -0.843 56.860 58.200 -0.829 0.000 0.824 94 S CB 1.018 64.008 63.200 -0.350 0.000 1.126 94 S HN 0.108 nan 8.310 nan 0.000 0.464 95 L N 1.379 121.821 121.223 -1.302 0.000 2.083 95 L HA 0.062 4.402 4.340 0.000 0.000 0.209 95 L C 2.377 179.100 176.870 -0.244 0.000 1.083 95 L CA 1.942 56.363 54.840 -0.698 0.000 0.752 95 L CB -0.707 41.119 42.059 -0.388 0.000 0.899 95 L HN 0.907 nan 8.230 nan 0.000 0.433 96 E N -0.423 119.644 120.200 -0.222 0.000 2.085 96 E HA -0.279 4.071 4.350 0.000 0.000 0.194 96 E C 2.088 178.659 176.600 -0.048 0.000 0.994 96 E CA 1.691 58.032 56.400 -0.098 0.000 0.801 96 E CB -0.178 29.469 29.700 -0.088 0.000 0.743 96 E HN 0.630 nan 8.360 nan 0.000 0.453 97 E N 0.054 120.223 120.200 -0.052 0.000 2.106 97 E HA -0.174 4.176 4.350 0.000 0.000 0.192 97 E C 1.806 178.450 176.600 0.074 0.000 0.984 97 E CA 0.663 57.085 56.400 0.036 0.000 0.806 97 E CB -0.144 29.616 29.700 0.099 0.000 0.750 97 E HN 0.180 nan 8.360 nan 0.000 0.458 98 F N 1.458 121.384 119.950 -0.039 0.000 2.095 98 F HA -0.226 4.301 4.527 0.000 0.000 0.298 98 F C 1.996 177.820 175.800 0.039 0.000 1.104 98 F CA 1.407 59.432 58.000 0.041 0.000 1.232 98 F CB -0.154 38.873 39.000 0.046 0.000 0.987 98 F HN -0.065 nan 8.300 nan 0.000 0.475 99 I N 0.088 120.727 120.570 0.115 0.000 2.194 99 I HA -0.379 3.791 4.170 0.000 0.000 0.246 99 I C 2.554 178.626 176.117 -0.075 0.000 1.093 99 I CA 1.871 63.194 61.300 0.038 0.000 1.355 99 I CB -0.599 37.430 38.000 0.049 0.000 1.046 99 I HN 0.384 nan 8.210 nan 0.000 0.413 100 Q N 0.721 120.454 119.800 -0.112 0.000 1.990 100 Q HA -0.235 4.105 4.340 0.000 0.000 0.200 100 Q C 1.730 177.449 176.000 -0.468 0.000 0.980 100 Q CA 1.892 57.574 55.803 -0.201 0.000 0.832 100 Q CB 0.083 28.748 28.738 -0.122 0.000 0.897 100 Q HN 0.400 nan 8.270 nan 0.000 0.427 101 D N -0.247 119.898 120.400 -0.426 0.000 2.221 101 D HA -0.202 4.438 4.640 0.000 0.000 0.204 101 D C 1.207 177.108 176.300 -0.664 0.000 0.982 101 D CA 0.705 54.313 54.000 -0.653 0.000 0.857 101 D CB -0.449 40.272 40.800 -0.132 0.000 0.934 101 D HN 0.493 nan 8.370 nan 0.000 0.475 102 W N 1.195 122.067 121.300 -0.714 0.000 2.519 102 W HA -0.072 4.588 4.660 -0.000 0.000 0.266 102 W C 1.541 177.833 176.519 -0.379 0.000 1.253 102 W CA 0.627 57.632 57.345 -0.568 0.000 1.274 102 W CB 0.142 29.228 29.460 -0.623 0.000 1.114 102 W HN -0.090 nan 8.180 nan 0.000 0.596 103 S N -0.255 115.231 115.700 -0.357 0.000 2.399 103 S HA -0.218 4.252 4.470 0.000 0.000 0.231 103 S C 1.002 175.467 174.600 -0.227 0.000 1.022 103 S CA 1.302 59.343 58.200 -0.265 0.000 0.983 103 S CB -0.672 62.394 63.200 -0.223 0.000 0.803 103 S HN 0.478 nan 8.310 nan 0.000 0.480 104 H N 0.414 119.282 119.070 -0.337 0.000 2.567 104 H HA 0.158 4.714 4.556 0.000 0.000 0.276 104 H C 1.807 176.974 175.328 -0.268 0.000 1.016 104 H CA -0.028 55.836 56.048 -0.307 0.000 1.186 104 H CB -0.263 29.229 29.762 -0.450 0.000 1.351 104 H HN 0.508 nan 8.280 nan 0.000 0.605 105 G N 0.840 109.474 108.800 -0.276 0.000 2.175 105 G HA2 -0.334 3.626 3.960 0.000 0.000 0.265 105 G HA3 -0.334 3.626 3.960 0.000 0.000 0.265 105 G C 0.308 175.046 174.900 -0.269 0.000 0.979 105 G CA 0.647 45.561 45.100 -0.310 0.000 0.663 105 G HN 0.389 nan 8.290 nan 0.000 0.533 106 K N -0.957 119.312 120.400 -0.219 0.000 2.393 106 K HA 0.665 4.985 4.320 0.000 0.000 0.241 106 K C 0.458 176.976 176.600 -0.136 0.000 1.055 106 K CA -0.945 55.281 56.287 -0.101 0.000 0.951 106 K CB 1.578 34.114 32.500 0.059 0.000 1.285 106 K HN -0.007 nan 8.250 nan 0.000 0.500 107 V N 1.906 121.819 119.914 -0.000 0.000 2.637 107 V HA 0.083 4.203 4.120 0.000 0.000 0.296 107 V C -0.206 175.981 176.094 0.155 0.000 1.046 107 V CA -0.270 62.076 62.300 0.076 0.000 1.066 107 V CB 1.064 32.949 31.823 0.104 0.000 0.968 107 V HN 0.335 nan 8.190 nan 0.000 0.483 108 V N 5.654 125.726 119.914 0.263 0.000 2.448 108 V HA 0.439 4.559 4.120 0.000 0.000 0.295 108 V C -0.210 176.058 176.094 0.291 0.000 1.025 108 V CA -0.584 61.891 62.300 0.292 0.000 0.859 108 V CB 1.893 33.896 31.823 0.300 0.000 0.988 108 V HN 0.595 nan 8.190 nan 0.000 0.431 109 V N 4.177 124.186 119.914 0.159 0.000 2.398 109 V HA 0.628 4.748 4.120 0.000 0.000 0.286 109 V C 0.232 176.324 176.094 -0.003 0.000 1.026 109 V CA -0.144 62.191 62.300 0.058 0.000 0.868 109 V CB 1.792 33.594 31.823 -0.036 0.000 0.982 109 V HN 0.987 nan 8.190 nan 0.000 0.443 110 T N 2.901 117.443 114.554 -0.019 0.000 2.916 110 T HA 0.800 5.151 4.350 0.000 0.000 0.292 110 T C 0.392 174.958 174.700 -0.224 0.000 1.064 110 T CA -0.112 61.935 62.100 -0.087 0.000 1.011 110 T CB 2.140 70.987 68.868 -0.036 0.000 1.152 110 T HN 0.891 nan 8.240 nan 0.000 0.510 111 G N -0.316 108.315 108.800 -0.282 0.000 3.211 111 G HA2 0.691 4.651 3.960 0.000 0.000 0.167 111 G HA3 0.691 4.651 3.960 0.000 0.000 0.167 111 G C 0.263 174.896 174.900 -0.446 0.000 1.212 111 G CA -0.382 44.526 45.100 -0.319 0.000 0.928 111 G HN 0.908 nan 8.290 nan 0.000 0.607 112 G N -1.647 106.927 108.800 -0.375 0.000 2.667 112 G HA2 0.404 4.364 3.960 0.000 0.000 0.250 112 G HA3 0.404 4.364 3.960 0.000 0.000 0.250 112 G C -0.248 174.479 174.900 -0.288 0.000 1.212 112 G CA -0.033 44.828 45.100 -0.398 0.000 0.874 112 G HN 0.201 nan 8.290 nan 0.000 0.561 113 F N -1.403 118.434 119.950 -0.188 0.000 2.463 113 F HA 0.365 4.892 4.527 0.000 0.000 0.271 113 F C 1.029 176.733 175.800 -0.159 0.000 0.888 113 F CA 0.060 57.958 58.000 -0.170 0.000 1.149 113 F CB -0.116 38.805 39.000 -0.132 0.000 1.071 113 F HN 0.422 nan 8.300 nan 0.000 0.802 114 Q N 0.340 120.194 119.800 0.089 0.000 2.421 114 Q HA 0.427 4.767 4.340 0.000 0.000 0.280 114 Q C -2.884 173.093 176.000 -0.040 0.000 1.085 114 Q CA -2.098 53.706 55.803 0.003 0.000 0.807 114 Q CB 2.891 31.640 28.738 0.018 0.000 1.405 114 Q HN -0.170 nan 8.270 nan 0.000 0.419 115 P HA 0.172 nan 4.420 nan 0.000 0.272 115 P C -0.018 177.250 177.300 -0.053 0.000 1.230 115 P CA 1.158 64.217 63.100 -0.069 0.000 0.788 115 P CB 0.574 32.218 31.700 -0.094 0.000 0.949 116 G N -0.380 108.390 108.800 -0.049 0.000 2.176 116 G HA2 -0.186 3.774 3.960 0.000 0.000 0.253 116 G HA3 -0.186 3.774 3.960 0.000 0.000 0.253 116 G C 0.033 174.910 174.900 -0.038 0.000 0.979 116 G CA 0.469 45.546 45.100 -0.039 0.000 0.641 116 G HN 0.790 nan 8.290 nan 0.000 0.530 117 Q N -0.664 119.109 119.800 -0.046 0.000 2.882 117 Q HA 0.794 5.134 4.340 0.000 0.000 0.315 117 Q C -0.199 175.760 176.000 -0.069 0.000 1.004 117 Q CA -0.121 55.651 55.803 -0.053 0.000 0.777 117 Q CB 1.476 30.183 28.738 -0.052 0.000 1.506 117 Q HN 0.925 nan 8.270 nan 0.000 0.489 118 S N -1.241 114.410 115.700 -0.081 0.000 2.715 118 S HA 0.355 4.825 4.470 0.000 0.000 0.307 118 S C 0.805 175.321 174.600 -0.140 0.000 1.119 118 S CA 0.075 58.219 58.200 -0.094 0.000 0.937 118 S CB 1.167 64.325 63.200 -0.069 0.000 1.150 118 S HN 0.797 nan 8.310 nan 0.000 0.521 119 T N -1.469 112.993 114.554 -0.153 0.000 2.977 119 T HA -0.026 4.324 4.350 0.000 0.000 0.271 119 T C 1.893 176.479 174.700 -0.189 0.000 1.105 119 T CA 1.095 63.069 62.100 -0.211 0.000 1.116 119 T CB -0.925 67.834 68.868 -0.181 0.000 0.878 119 T HN 0.914 nan 8.240 nan 0.000 0.509 120 A N 1.994 124.735 122.820 -0.132 0.000 1.877 120 A HA 0.302 4.622 4.320 0.000 0.000 0.216 120 A C 2.858 180.365 177.584 -0.128 0.000 1.186 120 A CA 1.770 53.739 52.037 -0.114 0.000 0.620 120 A CB -1.438 17.514 19.000 -0.079 0.000 0.822 120 A HN 0.707 nan 8.150 nan 0.000 0.443 121 A N -0.521 122.226 122.820 -0.122 0.000 1.908 121 A HA -0.026 4.294 4.320 0.000 0.000 0.218 121 A C 2.238 179.736 177.584 -0.144 0.000 1.181 121 A CA 1.873 53.844 52.037 -0.108 0.000 0.627 121 A CB -1.009 17.941 19.000 -0.083 0.000 0.818 121 A HN 0.411 nan 8.150 nan 0.000 0.445 122 V N -0.079 119.695 119.914 -0.233 0.000 2.287 122 V HA -0.286 3.834 4.120 0.000 0.000 0.248 122 V C 3.074 178.973 176.094 -0.326 0.000 1.053 122 V CA 2.043 64.112 62.300 -0.386 0.000 1.027 122 V CB -1.361 30.008 31.823 -0.756 0.000 0.646 122 V HN 0.632 nan 8.190 nan 0.000 0.447 123 A N -0.011 122.640 122.820 -0.282 0.000 1.908 123 A HA -0.185 4.135 4.320 0.000 0.000 0.218 123 A C 2.432 179.889 177.584 -0.211 0.000 1.181 123 A CA 2.414 54.304 52.037 -0.244 0.000 0.627 123 A CB -0.858 18.033 19.000 -0.182 0.000 0.818 123 A HN 0.599 nan 8.150 nan 0.000 0.445 124 A N -0.324 122.398 122.820 -0.163 0.000 1.858 124 A HA -0.041 4.279 4.320 0.000 0.000 0.216 124 A C 2.201 179.702 177.584 -0.138 0.000 1.190 124 A CA 1.523 53.482 52.037 -0.130 0.000 0.617 124 A CB -0.689 18.252 19.000 -0.098 0.000 0.827 124 A HN 0.471 nan 8.150 nan 0.000 0.443 125 L N -0.646 120.502 121.223 -0.125 0.000 1.989 125 L HA -0.194 4.146 4.340 0.000 0.000 0.211 125 L C 2.543 179.299 176.870 -0.189 0.000 1.071 125 L CA 1.351 56.130 54.840 -0.101 0.000 0.749 125 L CB -0.648 41.407 42.059 -0.006 0.000 0.890 125 L HN 0.246 nan 8.230 nan 0.000 0.431 126 V N -0.097 119.629 119.914 -0.312 0.000 2.407 126 V HA -0.309 3.811 4.120 0.000 0.000 0.248 126 V C 2.665 178.456 176.094 -0.505 0.000 1.055 126 V CA 1.799 63.703 62.300 -0.661 0.000 1.049 126 V CB -0.686 30.560 31.823 -0.962 0.000 0.662 126 V HN 0.500 nan 8.190 nan 0.000 0.455 127 A N -0.493 122.133 122.820 -0.323 0.000 1.873 127 A HA -0.248 4.072 4.320 0.000 0.000 0.215 127 A C 2.286 179.764 177.584 -0.176 0.000 1.186 127 A CA 1.838 53.739 52.037 -0.227 0.000 0.616 127 A CB -0.487 18.420 19.000 -0.155 0.000 0.823 127 A HN 0.627 nan 8.150 nan 0.000 0.442 128 E N 0.037 120.148 120.200 -0.148 0.000 2.051 128 E HA -0.147 4.203 4.350 0.000 0.000 0.192 128 E C 2.101 178.640 176.600 -0.102 0.000 0.991 128 E CA 1.193 57.532 56.400 -0.102 0.000 0.799 128 E CB -0.299 29.350 29.700 -0.084 0.000 0.748 128 E HN 0.490 nan 8.360 nan 0.000 0.449 129 A N 0.757 123.500 122.820 -0.128 0.000 1.972 129 A HA -0.150 4.170 4.320 0.000 0.000 0.219 129 A C 2.214 179.729 177.584 -0.114 0.000 1.169 129 A CA 1.835 53.816 52.037 -0.092 0.000 0.635 129 A CB -0.468 18.493 19.000 -0.065 0.000 0.810 129 A HN 0.410 nan 8.150 nan 0.000 0.446 130 S N -1.787 113.776 115.700 -0.229 0.000 2.605 130 S HA 0.274 4.744 4.470 0.000 0.000 0.217 130 S C 0.553 175.087 174.600 -0.110 0.000 0.958 130 S CA 0.625 58.607 58.200 -0.363 0.000 0.919 130 S CB -0.357 62.301 63.200 -0.904 0.000 0.780 130 S HN 0.703 nan 8.310 nan 0.000 0.507 131 S N 0.899 116.561 115.700 -0.063 0.000 3.682 131 S HA -0.141 4.329 4.470 0.000 0.000 0.354 131 S C 0.089 174.698 174.600 0.016 0.000 1.034 131 S CA 0.569 58.767 58.200 -0.004 0.000 1.084 131 S CB -2.132 61.093 63.200 0.042 0.000 0.903 131 S HN 0.703 nan 8.310 nan 0.000 0.470 132 S N 0.565 116.253 115.700 -0.020 0.000 2.513 132 S HA 0.275 4.745 4.470 0.000 0.000 0.276 132 S C 1.210 175.815 174.600 0.009 0.000 1.254 132 S CA -0.800 57.409 58.200 0.015 0.000 1.053 132 S CB 1.321 64.510 63.200 -0.019 0.000 0.958 132 S HN 0.436 nan 8.310 nan 0.000 0.491 133 K N 1.204 121.627 120.400 0.038 0.000 2.400 133 K HA 0.090 4.410 4.320 0.000 0.000 0.194 133 K C -0.056 176.553 176.600 0.015 0.000 1.033 133 K CA 0.587 56.889 56.287 0.025 0.000 1.021 133 K CB 0.340 32.864 32.500 0.040 0.000 0.808 133 K HN 0.454 nan 8.250 nan 0.000 0.505 134 T N 1.177 115.742 114.554 0.017 0.000 2.886 134 T HA 0.380 4.730 4.350 0.000 0.000 0.292 134 T C -1.543 173.140 174.700 -0.028 0.000 1.012 134 T CA -0.764 61.333 62.100 -0.005 0.000 0.982 134 T CB 1.970 70.841 68.868 0.005 0.000 1.018 134 T HN -0.092 nan 8.240 nan 0.000 0.451 135 L N 3.950 125.145 121.223 -0.047 0.000 2.319 135 L HA 0.713 5.053 4.340 0.000 0.000 0.281 135 L C -1.142 175.688 176.870 -0.066 0.000 1.005 135 L CA -0.616 54.185 54.840 -0.064 0.000 0.828 135 L CB 1.186 43.200 42.059 -0.075 0.000 1.227 135 L HN 0.469 nan 8.230 nan 0.000 0.415 136 V N 6.099 125.970 119.914 -0.070 0.000 2.383 136 V HA 0.391 4.511 4.120 0.000 0.000 0.275 136 V C -0.075 175.978 176.094 -0.068 0.000 1.036 136 V CA -0.581 61.676 62.300 -0.071 0.000 0.889 136 V CB 1.494 33.270 31.823 -0.080 0.000 0.985 136 V HN 0.535 nan 8.190 nan 0.000 0.459 137 V N 5.165 125.043 119.914 -0.059 0.000 2.318 137 V HA 0.572 4.692 4.120 0.000 0.000 0.271 137 V C 0.585 176.662 176.094 -0.029 0.000 1.030 137 V CA -0.422 61.849 62.300 -0.047 0.000 0.844 137 V CB 1.300 33.097 31.823 -0.043 0.000 1.015 137 V HN 0.944 nan 8.190 nan 0.000 0.460 138 A N 4.048 126.859 122.820 -0.016 0.000 2.260 138 A HA 0.720 5.040 4.320 0.000 0.000 0.312 138 A C 0.205 177.879 177.584 0.150 0.000 1.321 138 A CA -0.138 51.921 52.037 0.037 0.000 0.928 138 A CB 0.977 19.988 19.000 0.018 0.000 1.158 138 A HN 0.730 nan 8.150 nan 0.000 0.542 139 T N 0.270 114.867 114.554 0.072 0.000 2.807 139 T HA 0.302 4.652 4.350 0.000 0.000 0.277 139 T C 0.937 175.350 174.700 -0.478 0.000 1.006 139 T CA -0.049 62.075 62.100 0.040 0.000 1.006 139 T CB 0.769 69.643 68.868 0.010 0.000 1.274 139 T HN 0.729 nan 8.240 nan 0.000 0.569 140 N N 0.261 118.657 118.700 -0.507 0.000 2.421 140 N HA 0.239 4.979 4.740 0.000 0.000 0.201 140 N C -0.272 175.040 175.510 -0.331 0.000 1.198 140 N CA -0.366 52.273 53.050 -0.686 0.000 0.838 140 N CB 0.188 38.495 38.487 -0.299 0.000 1.011 140 N HN 0.145 nan 8.380 nan 0.000 0.463 141 V N 0.433 120.218 119.914 -0.215 0.000 2.876 141 V HA 0.100 4.220 4.120 0.000 0.000 0.312 141 V C -0.002 176.083 176.094 -0.015 0.000 1.085 141 V CA -0.774 61.479 62.300 -0.079 0.000 0.945 141 V CB 2.013 33.829 31.823 -0.011 0.000 1.017 141 V HN -0.005 nan 8.190 nan 0.000 0.428 142 D N 2.179 122.621 120.400 0.070 0.000 2.351 142 D HA 0.235 4.875 4.640 0.000 0.000 0.216 142 D C 0.793 177.114 176.300 0.035 0.000 0.968 142 D CA 1.706 55.741 54.000 0.059 0.000 0.899 142 D CB 0.336 41.190 40.800 0.090 0.000 0.907 142 D HN 0.855 nan 8.370 nan 0.000 0.514 143 G N -1.687 107.170 108.800 0.095 0.000 2.344 143 G HA2 0.163 4.123 3.960 0.000 0.000 0.282 143 G HA3 0.163 4.123 3.960 0.000 0.000 0.282 143 G C -1.439 173.456 174.900 -0.008 0.000 1.281 143 G CA -0.658 44.420 45.100 -0.037 0.000 0.877 143 G HN -0.054 nan 8.290 nan 0.000 0.494 144 V N 0.719 120.549 119.914 -0.139 0.000 2.583 144 V HA 0.614 4.734 4.120 0.000 0.000 0.287 144 V C -0.391 175.557 176.094 -0.243 0.000 1.051 144 V CA 0.180 62.432 62.300 -0.079 0.000 1.010 144 V CB 0.549 32.319 31.823 -0.088 0.000 0.988 144 V HN 0.586 nan 8.190 nan 0.000 0.478 145 Y N 1.385 121.657 120.300 -0.046 0.000 2.665 145 Y HA 0.363 4.913 4.550 0.000 0.000 0.336 145 Y C 1.081 176.950 175.900 -0.051 0.000 1.085 145 Y CA -0.842 57.232 58.100 -0.043 0.000 1.096 145 Y CB 1.796 40.227 38.460 -0.047 0.000 1.301 145 Y HN 0.533 nan 8.280 nan 0.000 0.493 146 E N 0.412 120.690 120.200 0.130 0.000 2.400 146 E HA 0.103 4.453 4.350 0.000 0.000 0.195 146 E C -0.831 175.750 176.600 -0.031 0.000 1.012 146 E CA 0.559 56.981 56.400 0.036 0.000 0.875 146 E CB 0.470 30.192 29.700 0.035 0.000 0.859 146 E HN 0.395 nan 8.360 nan 0.000 0.498 147 K N 0.143 120.508 120.400 -0.059 0.000 2.556 147 K HA 0.185 4.505 4.320 0.000 0.000 0.274 147 K C -1.304 175.148 176.600 -0.247 0.000 0.966 147 K CA -0.930 55.185 56.287 -0.287 0.000 0.865 147 K CB 1.410 33.585 32.500 -0.542 0.000 1.444 147 K HN -0.217 nan 8.250 nan 0.000 0.433 148 D N 3.015 123.222 120.400 -0.321 0.000 2.434 148 D HA 0.004 4.644 4.640 0.000 0.000 0.252 148 D C -1.340 174.811 176.300 -0.249 0.000 1.185 148 D CA -1.441 52.414 54.000 -0.242 0.000 0.886 148 D CB 0.989 41.683 40.800 -0.176 0.000 1.148 148 D HN 0.230 nan 8.370 nan 0.000 0.483 149 P HA -0.084 nan 4.420 nan 0.000 0.221 149 P C 1.042 178.209 177.300 -0.221 0.000 1.150 149 P CA 0.714 63.539 63.100 -0.458 0.000 0.800 149 P CB 0.451 31.497 31.700 -1.091 0.000 0.787 150 R N -0.565 119.830 120.500 -0.175 0.000 2.153 150 R HA 0.076 4.416 4.340 0.000 0.000 0.218 150 R C 2.491 178.775 176.300 -0.026 0.000 1.072 150 R CA 0.794 56.839 56.100 -0.090 0.000 0.990 150 R CB -0.502 29.748 30.300 -0.082 0.000 0.889 150 R HN 0.303 nan 8.270 nan 0.000 0.452 151 I N -1.708 118.871 120.570 0.015 0.000 2.681 151 I HA 0.012 4.182 4.170 0.000 0.000 0.247 151 I C -0.008 176.218 176.117 0.182 0.000 1.091 151 I CA 0.251 61.611 61.300 0.100 0.000 1.442 151 I CB 0.175 38.263 38.000 0.147 0.000 1.219 151 I HN -0.070 nan 8.210 nan 0.000 0.451 152 Y N 2.809 123.074 120.300 -0.060 0.000 2.465 152 Y HA 0.388 4.938 4.550 0.000 0.000 0.331 152 Y C 0.778 176.651 175.900 -0.045 0.000 1.102 152 Y CA -0.825 57.249 58.100 -0.042 0.000 1.358 152 Y CB 0.702 39.143 38.460 -0.032 0.000 1.213 152 Y HN 0.285 nan 8.280 nan 0.000 0.525 153 A N 2.585 125.435 122.820 0.050 0.000 2.302 153 A HA 0.364 4.684 4.320 0.000 0.000 0.285 153 A C 0.090 177.702 177.584 0.047 0.000 1.105 153 A CA -0.542 51.511 52.037 0.026 0.000 0.816 153 A CB 0.183 19.177 19.000 -0.010 0.000 1.067 153 A HN 0.919 nan 8.150 nan 0.000 0.489 154 D N -0.689 119.740 120.400 0.049 0.000 2.835 154 D HA -0.124 4.516 4.640 0.000 0.000 0.230 154 D C -0.439 175.919 176.300 0.097 0.000 1.130 154 D CA 1.249 55.285 54.000 0.060 0.000 0.738 154 D CB -1.997 38.826 40.800 0.039 0.000 1.090 154 D HN 0.345 nan 8.370 nan 0.000 0.433 155 V N -0.184 119.804 119.914 0.124 0.000 2.427 155 V HA 0.415 4.535 4.120 0.000 0.000 0.286 155 V C 0.630 176.864 176.094 0.234 0.000 1.034 155 V CA -0.644 61.764 62.300 0.180 0.000 0.893 155 V CB 2.005 33.928 31.823 0.168 0.000 0.982 155 V HN -0.030 nan 8.190 nan 0.000 0.452 156 K N 3.821 124.334 120.400 0.189 0.000 2.138 156 K HA 0.532 4.852 4.320 0.000 0.000 0.263 156 K C -0.689 175.922 176.600 0.020 0.000 0.965 156 K CA -0.532 55.828 56.287 0.122 0.000 0.868 156 K CB 1.466 33.999 32.500 0.055 0.000 1.083 156 K HN 0.684 nan 8.250 nan 0.000 0.443 157 L N 5.033 126.166 121.223 -0.150 0.000 2.416 157 L HA 0.281 4.621 4.340 0.000 0.000 0.272 157 L C -0.509 176.175 176.870 -0.310 0.000 1.161 157 L CA -0.519 53.972 54.840 -0.581 0.000 0.845 157 L CB 0.321 42.066 42.059 -0.523 0.000 1.119 157 L HN 0.574 nan 8.230 nan 0.000 0.464 158 I N 6.837 127.214 120.570 -0.323 0.000 2.281 158 I HA 0.228 4.398 4.170 0.000 0.000 0.293 158 I C -1.539 174.498 176.117 -0.134 0.000 1.085 158 I CA -2.440 58.767 61.300 -0.154 0.000 1.257 158 I CB 0.229 38.162 38.000 -0.112 0.000 1.430 158 I HN 0.524 nan 8.210 nan 0.000 0.489 159 P HA -0.081 nan 4.420 nan 0.000 0.223 159 P C -0.136 177.091 177.300 -0.121 0.000 1.151 159 P CA 1.321 64.407 63.100 -0.023 0.000 0.787 159 P CB 0.336 32.117 31.700 0.135 0.000 0.788 160 H N -0.979 118.053 119.070 -0.062 0.000 2.954 160 H HA 0.596 5.152 4.556 0.000 0.000 0.361 160 H C 0.161 175.463 175.328 -0.044 0.000 1.122 160 H CA -0.663 55.357 56.048 -0.047 0.000 1.217 160 H CB 1.589 31.329 29.762 -0.035 0.000 1.776 160 H HN -0.120 nan 8.280 nan 0.000 0.533 161 L N -1.033 120.216 121.223 0.043 0.000 2.741 161 L HA 0.890 5.230 4.340 0.000 0.000 0.256 161 L C -0.924 175.951 176.870 0.007 0.000 1.084 161 L CA -1.098 53.752 54.840 0.017 0.000 1.021 161 L CB 1.704 43.756 42.059 -0.013 0.000 1.588 161 L HN 0.695 nan 8.230 nan 0.000 0.368 162 T N -4.702 109.850 114.554 -0.003 0.000 2.865 162 T HA 0.425 4.775 4.350 0.000 0.000 0.294 162 T C 0.720 175.411 174.700 -0.015 0.000 1.119 162 T CA 0.098 62.194 62.100 -0.006 0.000 1.007 162 T CB 1.444 70.311 68.868 -0.002 0.000 1.225 162 T HN 0.786 nan 8.240 nan 0.000 0.515 163 T N -0.048 114.496 114.554 -0.016 0.000 2.699 163 T HA -0.242 4.108 4.350 0.000 0.000 0.268 163 T C 1.827 176.516 174.700 -0.017 0.000 1.036 163 T CA 1.822 63.910 62.100 -0.020 0.000 1.147 163 T CB -0.557 68.299 68.868 -0.020 0.000 0.862 163 T HN 0.748 nan 8.240 nan 0.000 0.446 164 Q N 0.853 120.645 119.800 -0.013 0.000 2.084 164 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 164 Q C 2.055 178.048 176.000 -0.011 0.000 0.978 164 Q CA 1.586 57.382 55.803 -0.011 0.000 0.844 164 Q CB -0.234 28.499 28.738 -0.009 0.000 0.898 164 Q HN 0.424 nan 8.270 nan 0.000 0.426 165 D N 0.228 120.622 120.400 -0.010 0.000 2.158 165 D HA -0.169 4.471 4.640 0.000 0.000 0.197 165 D C 1.884 178.175 176.300 -0.014 0.000 0.995 165 D CA 0.821 54.815 54.000 -0.010 0.000 0.846 165 D CB 0.057 40.852 40.800 -0.009 0.000 0.941 165 D HN 0.233 nan 8.370 nan 0.000 0.456 166 L N 1.185 122.397 121.223 -0.017 0.000 2.072 166 L HA -0.062 4.278 4.340 0.000 0.000 0.205 166 L C 2.317 179.176 176.870 -0.018 0.000 1.079 166 L CA 1.374 56.202 54.840 -0.020 0.000 0.752 166 L CB -0.270 41.774 42.059 -0.025 0.000 0.906 166 L HN -0.135 nan 8.230 nan 0.000 0.436 167 R N -0.187 120.303 120.500 -0.017 0.000 2.073 167 R HA -0.083 4.257 4.340 0.000 0.000 0.234 167 R C 1.265 177.557 176.300 -0.013 0.000 1.134 167 R CA 0.820 56.911 56.100 -0.015 0.000 0.952 167 R CB -0.441 29.850 30.300 -0.014 0.000 0.850 167 R HN 0.254 nan 8.270 nan 0.000 0.433 168 K N 1.121 121.514 120.400 -0.011 0.000 2.942 168 K HA 0.068 4.388 4.320 0.000 0.000 0.249 168 K C 0.354 176.948 176.600 -0.010 0.000 0.911 168 K CA 0.637 56.918 56.287 -0.009 0.000 1.100 168 K CB -0.513 31.983 32.500 -0.007 0.000 0.952 168 K HN 0.255 nan 8.250 nan 0.000 0.467 184 L N 2.487 123.691 121.223 -0.031 0.000 2.580 184 L HA 0.348 4.688 4.340 0.000 0.000 0.266 184 L C -1.368 175.481 176.870 -0.035 0.000 0.955 184 L CA -0.842 53.975 54.840 -0.038 0.000 0.886 184 L CB 1.727 43.763 42.059 -0.038 0.000 1.263 184 L HN 0.159 nan 8.230 nan 0.000 0.406 185 D N 3.700 124.076 120.400 -0.040 0.000 2.411 185 D HA 0.313 4.953 4.640 0.000 0.000 0.251 185 D C -1.785 174.494 176.300 -0.035 0.000 1.201 185 D CA -1.714 52.265 54.000 -0.036 0.000 0.996 185 D CB 0.418 41.194 40.800 -0.039 0.000 1.101 185 D HN 0.165 nan 8.370 nan 0.000 0.504 186 P HA -0.219 nan 4.420 nan 0.000 0.214 186 P C 1.784 179.066 177.300 -0.031 0.000 1.163 186 P CA 0.906 63.989 63.100 -0.028 0.000 0.889 186 P CB 0.073 31.758 31.700 -0.024 0.000 0.790 187 L N 0.026 121.229 121.223 -0.034 0.000 2.042 187 L HA -0.113 4.227 4.340 0.000 0.000 0.210 187 L C 2.566 179.411 176.870 -0.042 0.000 1.076 187 L CA 2.140 56.958 54.840 -0.036 0.000 0.749 187 L CB -1.651 40.387 42.059 -0.036 0.000 0.893 187 L HN -0.054 nan 8.230 nan 0.000 0.432 188 A N -0.107 122.684 122.820 -0.049 0.000 1.865 188 A HA -0.216 4.104 4.320 0.000 0.000 0.217 188 A C 2.271 179.825 177.584 -0.049 0.000 1.191 188 A CA 2.291 54.294 52.037 -0.057 0.000 0.623 188 A CB -0.934 18.029 19.000 -0.062 0.000 0.826 188 A HN 0.522 nan 8.150 nan 0.000 0.444 189 I N -0.411 120.134 120.570 -0.042 0.000 2.179 189 I HA -0.287 3.883 4.170 0.000 0.000 0.242 189 I C 2.560 178.657 176.117 -0.033 0.000 1.088 189 I CA 1.939 63.217 61.300 -0.036 0.000 1.357 189 I CB -0.363 37.619 38.000 -0.031 0.000 1.051 189 I HN 0.436 nan 8.210 nan 0.000 0.409 190 K N 1.379 121.760 120.400 -0.031 0.000 2.044 190 K HA -0.224 4.096 4.320 0.000 0.000 0.210 190 K C 2.151 178.732 176.600 -0.031 0.000 1.049 190 K CA 1.663 57.933 56.287 -0.028 0.000 0.927 190 K CB 0.017 32.501 32.500 -0.027 0.000 0.713 190 K HN 0.163 nan 8.250 nan 0.000 0.443 191 I N 1.659 122.207 120.570 -0.038 0.000 2.163 191 I HA -0.215 3.955 4.170 0.000 0.000 0.240 191 I C 2.594 178.686 176.117 -0.043 0.000 1.081 191 I CA 1.264 62.539 61.300 -0.042 0.000 1.353 191 I CB -1.327 36.642 38.000 -0.052 0.000 1.054 191 I HN 0.214 nan 8.210 nan 0.000 0.407 192 V N -1.116 118.770 119.914 -0.045 0.000 2.568 192 V HA -0.209 3.911 4.120 0.000 0.000 0.253 192 V C 2.129 178.203 176.094 -0.033 0.000 1.072 192 V CA 1.571 63.845 62.300 -0.043 0.000 1.084 192 V CB -0.965 30.831 31.823 -0.045 0.000 0.676 192 V HN 0.387 nan 8.190 nan 0.000 0.469 193 E N 1.235 121.417 120.200 -0.029 0.000 2.033 193 E HA -0.162 4.188 4.350 0.000 0.000 0.189 193 E C 2.467 179.055 176.600 -0.021 0.000 0.979 193 E CA 1.349 57.735 56.400 -0.023 0.000 0.802 193 E CB -0.231 29.457 29.700 -0.021 0.000 0.763 193 E HN 0.795 nan 8.360 nan 0.000 0.449 194 R N 0.283 120.769 120.500 -0.023 0.000 2.120 194 R HA -0.006 4.334 4.340 0.000 0.000 0.234 194 R C 1.660 177.948 176.300 -0.020 0.000 1.123 194 R CA 1.655 57.743 56.100 -0.020 0.000 0.975 194 R CB -0.186 30.101 30.300 -0.022 0.000 0.866 194 R HN -0.115 nan 8.270 nan 0.000 0.446 195 S N 0.235 115.920 115.700 -0.025 0.000 2.557 195 S HA 0.186 4.656 4.470 0.000 0.000 0.223 195 S C -0.618 173.969 174.600 -0.020 0.000 0.969 195 S CA -0.413 57.773 58.200 -0.024 0.000 0.927 195 S CB 0.251 63.432 63.200 -0.032 0.000 0.806 195 S HN 0.317 nan 8.310 nan 0.000 0.489 196 K N 1.381 121.769 120.400 -0.019 0.000 3.689 196 K HA -0.179 4.141 4.320 0.000 0.000 0.276 196 K C -0.880 175.711 176.600 -0.015 0.000 0.932 196 K CA 0.503 56.781 56.287 -0.015 0.000 0.758 196 K CB -1.649 30.846 32.500 -0.008 0.000 1.500 196 K HN 0.430 nan 8.250 nan 0.000 0.448 197 I N 1.695 122.251 120.570 -0.023 0.000 2.377 197 I HA 0.212 4.382 4.170 0.000 0.000 0.293 197 I C 0.835 176.936 176.117 -0.027 0.000 0.987 197 I CA -0.836 60.449 61.300 -0.025 0.000 1.185 197 I CB 1.327 39.303 38.000 -0.040 0.000 1.341 197 I HN 0.252 nan 8.210 nan 0.000 0.455 198 R N 5.843 126.330 120.500 -0.022 0.000 2.410 198 R HA 0.650 4.990 4.340 0.000 0.000 0.288 198 R C -1.518 174.757 176.300 -0.040 0.000 1.051 198 R CA -0.528 55.556 56.100 -0.028 0.000 1.021 198 R CB 1.281 31.569 30.300 -0.020 0.000 1.032 198 R HN 0.350 nan 8.270 nan 0.000 0.481 199 V N 5.320 125.204 119.914 -0.050 0.000 2.435 199 V HA 0.367 4.487 4.120 0.000 0.000 0.290 199 V C 0.125 176.176 176.094 -0.071 0.000 1.030 199 V CA -0.754 61.511 62.300 -0.059 0.000 0.881 199 V CB 1.519 33.307 31.823 -0.057 0.000 0.983 199 V HN 0.712 nan 8.190 nan 0.000 0.445 200 I N 5.102 125.629 120.570 -0.072 0.000 2.359 200 I HA 0.343 4.513 4.170 0.000 0.000 0.284 200 I C -0.420 175.652 176.117 -0.075 0.000 1.018 200 I CA -0.618 60.631 61.300 -0.084 0.000 1.173 200 I CB 1.757 39.708 38.000 -0.081 0.000 1.326 200 I HN 0.287 nan 8.210 nan 0.000 0.462 201 V N 7.954 127.821 119.914 -0.078 0.000 2.461 201 V HA 0.445 4.565 4.120 0.000 0.000 0.275 201 V C 0.199 176.256 176.094 -0.061 0.000 1.047 201 V CA -0.177 62.087 62.300 -0.061 0.000 0.955 201 V CB 1.108 32.898 31.823 -0.054 0.000 0.988 201 V HN 0.802 nan 8.190 nan 0.000 0.471 202 M N 3.064 122.636 119.600 -0.047 0.000 2.755 202 M HA 0.578 5.058 4.480 0.000 0.000 0.273 202 M C -0.774 175.496 176.300 -0.049 0.000 1.278 202 M CA -0.658 54.614 55.300 -0.045 0.000 0.819 202 M CB 1.487 34.060 32.600 -0.045 0.000 1.694 202 M HN 0.253 nan 8.290 nan 0.000 0.460 203 N N 0.715 119.378 118.700 -0.061 0.000 2.488 203 N HA 0.169 4.909 4.740 0.000 0.000 0.274 203 N C -0.086 175.384 175.510 -0.067 0.000 1.111 203 N CA -0.142 52.826 53.050 -0.136 0.000 0.974 203 N CB 0.768 39.181 38.487 -0.124 0.000 1.089 203 N HN 0.880 nan 8.380 nan 0.000 0.465 204 Y N 2.841 123.156 120.300 0.025 0.000 2.574 204 Y HA 0.080 4.630 4.550 0.000 0.000 0.294 204 Y C 1.874 177.826 175.900 0.088 0.000 1.142 204 Y CA 0.356 58.481 58.100 0.041 0.000 1.314 204 Y CB -0.371 38.139 38.460 0.082 0.000 0.991 204 Y HN 0.418 nan 8.280 nan 0.000 0.555 205 R N 1.223 121.830 120.500 0.177 0.000 2.189 205 R HA -0.001 4.339 4.340 0.000 0.000 0.223 205 R C 1.147 177.507 176.300 0.101 0.000 1.092 205 R CA 1.174 57.367 56.100 0.154 0.000 0.989 205 R CB -0.129 30.192 30.300 0.034 0.000 0.876 205 R HN 0.394 nan 8.270 nan 0.000 0.457 206 K N -0.177 120.263 120.400 0.066 0.000 2.437 206 K HA 0.152 4.472 4.320 0.000 0.000 0.205 206 K C 1.009 177.633 176.600 0.039 0.000 1.026 206 K CA -0.145 56.166 56.287 0.040 0.000 1.153 206 K CB 0.379 32.886 32.500 0.012 0.000 0.863 206 K HN 0.105 nan 8.250 nan 0.000 0.502 207 L N 1.651 122.913 121.223 0.065 0.000 2.081 207 L HA -0.285 4.055 4.340 0.000 0.000 0.212 207 L C 1.743 178.624 176.870 0.017 0.000 1.080 207 L CA 1.657 56.517 54.840 0.033 0.000 0.754 207 L CB -0.533 41.550 42.059 0.041 0.000 0.893 207 L HN 0.436 nan 8.230 nan 0.000 0.433 208 N N -0.204 118.516 118.700 0.033 0.000 2.364 208 N HA -0.215 4.525 4.740 0.000 0.000 0.183 208 N C 1.479 176.997 175.510 0.014 0.000 1.022 208 N CA 1.049 54.114 53.050 0.025 0.000 0.883 208 N CB -0.304 38.204 38.487 0.034 0.000 0.965 208 N HN 0.226 nan 8.380 nan 0.000 0.438 209 R N -0.393 120.113 120.500 0.010 0.000 2.356 209 R HA 0.177 4.517 4.340 0.000 0.000 0.234 209 R C 1.040 177.333 176.300 -0.012 0.000 0.929 209 R CA -0.222 55.880 56.100 0.003 0.000 1.084 209 R CB -0.263 30.040 30.300 0.006 0.000 1.105 209 R HN 0.263 nan 8.270 nan 0.000 0.515 210 I N 1.492 122.047 120.570 -0.025 0.000 2.236 210 I HA -0.327 3.843 4.170 0.000 0.000 0.249 210 I C 1.768 177.839 176.117 -0.076 0.000 1.102 210 I CA 1.561 62.827 61.300 -0.058 0.000 1.365 210 I CB 0.013 37.965 38.000 -0.080 0.000 1.051 210 I HN 0.080 nan 8.210 nan 0.000 0.420 211 I N 0.480 121.018 120.570 -0.053 0.000 2.286 211 I HA -0.266 3.904 4.170 0.000 0.000 0.248 211 I C 2.138 178.252 176.117 -0.006 0.000 1.115 211 I CA 1.472 62.752 61.300 -0.034 0.000 1.392 211 I CB -1.563 36.448 38.000 0.020 0.000 1.065 211 I HN 0.328 nan 8.210 nan 0.000 0.418 212 D N 0.925 121.323 120.400 -0.002 0.000 2.084 212 D HA -0.126 4.514 4.640 0.000 0.000 0.196 212 D C 2.374 178.671 176.300 -0.005 0.000 0.985 212 D CA 0.938 54.941 54.000 0.006 0.000 0.826 212 D CB 0.033 40.837 40.800 0.007 0.000 0.978 212 D HN 0.160 nan 8.370 nan 0.000 0.456 213 I N 1.483 122.041 120.570 -0.021 0.000 2.091 213 I HA -0.291 3.879 4.170 0.000 0.000 0.240 213 I C 2.702 178.798 176.117 -0.035 0.000 1.046 213 I CA 1.098 62.378 61.300 -0.033 0.000 1.306 213 I CB -1.155 36.816 38.000 -0.048 0.000 1.018 213 I HN 0.077 nan 8.210 nan 0.000 0.404 214 L N 0.568 121.764 121.223 -0.046 0.000 2.129 214 L HA -0.205 4.135 4.340 0.000 0.000 0.212 214 L C 1.971 178.848 176.870 0.012 0.000 1.087 214 L CA 1.491 56.309 54.840 -0.036 0.000 0.757 214 L CB -0.482 41.530 42.059 -0.079 0.000 0.896 214 L HN 0.419 nan 8.230 nan 0.000 0.434 215 K N -0.071 120.344 120.400 0.025 0.000 2.570 215 K HA 0.272 4.592 4.320 0.000 0.000 0.210 215 K C 0.869 177.490 176.600 0.035 0.000 1.048 215 K CA 0.386 56.699 56.287 0.043 0.000 1.167 215 K CB 0.211 32.745 32.500 0.056 0.000 0.892 215 K HN 0.087 nan 8.250 nan 0.000 0.480 216 G N 1.831 110.645 108.800 0.024 0.000 2.305 216 G HA2 -0.280 3.680 3.960 0.000 0.000 0.287 216 G HA3 -0.280 3.680 3.960 0.000 0.000 0.287 216 G C -0.199 174.721 174.900 0.033 0.000 1.036 216 G CA 0.495 45.615 45.100 0.034 0.000 0.887 216 G HN 0.666 nan 8.290 nan 0.000 0.505 217 E N -0.731 119.481 120.200 0.021 0.000 2.995 217 E HA 0.379 4.729 4.350 0.000 0.000 0.203 217 E C 0.089 176.696 176.600 0.011 0.000 0.980 217 E CA -0.181 56.230 56.400 0.019 0.000 1.172 217 E CB 0.881 30.593 29.700 0.022 0.000 1.088 217 E HN 0.450 nan 8.360 nan 0.000 0.463 218 E N -0.230 119.972 120.200 0.004 0.000 2.401 218 E HA 0.174 4.524 4.350 0.000 0.000 0.280 218 E C -1.207 175.385 176.600 -0.013 0.000 1.039 218 E CA -0.648 55.751 56.400 -0.002 0.000 0.814 218 E CB 1.576 31.273 29.700 -0.006 0.000 1.275 218 E HN -0.102 nan 8.360 nan 0.000 0.448 219 V N 2.741 122.647 119.914 -0.014 0.000 2.694 219 V HA 0.473 4.593 4.120 0.000 0.000 0.306 219 V C 0.098 176.165 176.094 -0.047 0.000 1.054 219 V CA 1.305 63.589 62.300 -0.026 0.000 1.161 219 V CB -0.021 31.792 31.823 -0.016 0.000 0.916 219 V HN 0.810 nan 8.190 nan 0.000 0.490 220 S N 2.787 118.442 115.700 -0.075 0.000 2.727 220 S HA 0.306 4.776 4.470 0.000 0.000 0.275 220 S C -1.073 173.437 174.600 -0.149 0.000 0.995 220 S CA -0.917 57.223 58.200 -0.100 0.000 0.893 220 S CB 0.957 64.103 63.200 -0.090 0.000 1.135 220 S HN 0.623 nan 8.310 nan 0.000 0.460 221 S N 0.778 116.382 115.700 -0.159 0.000 2.478 221 S HA 0.653 5.123 4.470 0.000 0.000 0.312 221 S C -0.569 173.914 174.600 -0.195 0.000 1.094 221 S CA -0.717 57.369 58.200 -0.191 0.000 1.081 221 S CB 0.537 63.636 63.200 -0.168 0.000 1.007 221 S HN 0.604 nan 8.310 nan 0.000 0.475 222 I N 3.675 124.077 120.570 -0.279 0.000 2.330 222 I HA 0.347 4.517 4.170 0.000 0.000 0.289 222 I C -1.025 174.995 176.117 -0.162 0.000 1.001 222 I CA -0.724 60.433 61.300 -0.238 0.000 1.193 222 I CB 1.122 38.919 38.000 -0.339 0.000 1.345 222 I HN 0.443 nan 8.210 nan 0.000 0.461 223 I N 6.575 127.085 120.570 -0.101 0.000 2.312 223 I HA 0.145 4.315 4.170 0.000 0.000 0.291 223 I C 0.388 176.480 176.117 -0.043 0.000 1.031 223 I CA -0.163 61.099 61.300 -0.063 0.000 1.293 223 I CB 0.426 38.393 38.000 -0.054 0.000 1.403 223 I HN 0.392 nan 8.210 nan 0.000 0.484 224 E N 8.554 128.740 120.200 -0.022 0.000 2.227 224 E HA 0.313 4.663 4.350 0.000 0.000 0.282 224 E C -2.296 174.298 176.600 -0.010 0.000 1.015 224 E CA -2.059 54.337 56.400 -0.007 0.000 0.823 224 E CB 0.732 30.441 29.700 0.015 0.000 1.081 224 E HN 0.281 nan 8.360 nan 0.000 0.396 225 P HA 0.071 nan 4.420 nan 0.000 0.271 225 P C -0.246 177.049 177.300 -0.008 0.000 1.218 225 P CA -0.118 62.974 63.100 -0.013 0.000 0.780 225 P CB 1.005 32.696 31.700 -0.015 0.000 0.901 226 V N 0.000 119.908 119.914 -0.010 0.000 2.409 226 V HA 0.000 4.120 4.120 0.000 0.000 0.244 226 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 226 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556