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 1ha7_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDA VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXXXAYTSRR MAACLRDMEI ILRYVTYAVF DATA SEQUENCE AGDASVLEDR CLNGLRETYL ALGTPGSSVA VGVGKMKEAA LAIVNDPAGI DATA SEQUENCE TPGDCSALAS EIASYFDRAC AAVS 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 0.000 176.049 176.300 -0.418 0.000 1.140 1 M CA 0.000 55.134 55.300 -0.277 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 F N 0.497 120.462 119.950 0.026 0.000 2.556 2 F HA 0.754 5.281 4.527 0.000 0.000 0.327 2 F C -0.229 175.593 175.800 0.036 0.000 1.059 2 F CA -0.024 57.995 58.000 0.032 0.000 0.953 2 F CB 1.636 40.651 39.000 0.025 0.000 1.227 2 F HN 0.811 nan 8.300 nan 0.000 0.478 3 D N 0.195 120.753 120.400 0.264 0.000 2.525 3 D HA 0.532 5.172 4.640 0.000 0.000 0.249 3 D C 0.650 176.999 176.300 0.082 0.000 1.072 3 D CA -0.611 53.481 54.000 0.154 0.000 1.067 3 D CB 0.853 41.757 40.800 0.172 0.000 1.282 3 D HN 0.523 nan 8.370 nan 0.000 0.587 4 A N -0.496 122.271 122.820 -0.089 0.000 1.917 4 A HA -0.141 4.179 4.320 0.000 0.000 0.219 4 A C 1.843 179.271 177.584 -0.260 0.000 1.182 4 A CA 1.365 53.253 52.037 -0.249 0.000 0.633 4 A CB -1.128 17.591 19.000 -0.469 0.000 0.819 4 A HN 0.525 nan 8.150 nan 0.000 0.448 5 F N 0.713 120.680 119.950 0.029 0.000 2.084 5 F HA -0.114 4.413 4.527 0.000 0.000 0.296 5 F C 2.962 178.786 175.800 0.040 0.000 1.111 5 F CA 1.810 59.824 58.000 0.023 0.000 1.224 5 F CB -1.244 37.767 39.000 0.018 0.000 0.991 5 F HN 0.324 nan 8.300 nan 0.000 0.471 6 T N -1.924 112.798 114.554 0.280 0.000 2.962 6 T HA -0.149 4.201 4.350 0.000 0.000 0.270 6 T C 1.837 176.634 174.700 0.161 0.000 1.088 6 T CA 1.147 63.398 62.100 0.252 0.000 1.127 6 T CB -0.256 68.809 68.868 0.329 0.000 0.883 6 T HN -0.016 nan 8.240 nan 0.000 0.493 7 K N 1.443 121.870 120.400 0.045 0.000 2.057 7 K HA 0.054 4.375 4.320 0.000 0.000 0.207 7 K C 2.049 178.525 176.600 -0.207 0.000 1.049 7 K CA 1.204 57.338 56.287 -0.255 0.000 0.931 7 K CB -0.948 31.451 32.500 -0.169 0.000 0.714 7 K HN 0.340 nan 8.250 nan 0.000 0.440 8 V N -0.154 119.712 119.914 -0.079 0.000 2.379 8 V HA -0.153 3.967 4.120 0.000 0.000 0.245 8 V C 2.273 178.353 176.094 -0.024 0.000 1.044 8 V CA 1.392 63.661 62.300 -0.051 0.000 1.036 8 V CB -0.232 31.584 31.823 -0.013 0.000 0.664 8 V HN 0.084 nan 8.190 nan 0.000 0.453 9 V N 1.333 121.261 119.914 0.023 0.000 2.332 9 V HA -0.261 3.859 4.120 0.000 0.000 0.248 9 V C 2.753 178.859 176.094 0.019 0.000 1.055 9 V CA 2.457 64.781 62.300 0.040 0.000 1.038 9 V CB -0.847 31.025 31.823 0.082 0.000 0.651 9 V HN 0.779 nan 8.190 nan 0.000 0.450 10 S N -0.284 115.415 115.700 -0.003 0.000 2.399 10 S HA -0.281 4.189 4.470 0.000 0.000 0.231 10 S C 1.848 176.416 174.600 -0.053 0.000 1.022 10 S CA 1.513 59.706 58.200 -0.011 0.000 0.983 10 S CB -0.460 62.710 63.200 -0.049 0.000 0.803 10 S HN 0.717 nan 8.310 nan 0.000 0.480 11 Q N 0.959 120.703 119.800 -0.093 0.000 2.172 11 Q HA 0.189 4.529 4.340 0.000 0.000 0.200 11 Q C 2.540 178.519 176.000 -0.035 0.000 0.964 11 Q CA 1.075 56.834 55.803 -0.073 0.000 0.855 11 Q CB -0.423 28.262 28.738 -0.090 0.000 0.918 11 Q HN 0.766 nan 8.270 nan 0.000 0.444 12 A N 1.230 124.036 122.820 -0.022 0.000 1.897 12 A HA -0.215 4.105 4.320 0.000 0.000 0.215 12 A C 1.673 179.257 177.584 0.001 0.000 1.181 12 A CA 1.720 53.753 52.037 -0.007 0.000 0.620 12 A CB -0.467 18.534 19.000 0.002 0.000 0.821 12 A HN 0.339 nan 8.150 nan 0.000 0.443 13 D N -0.939 119.466 120.400 0.007 0.000 2.144 13 D HA -0.105 4.535 4.640 0.000 0.000 0.199 13 D C 1.828 178.134 176.300 0.010 0.000 0.984 13 D CA 1.799 55.808 54.000 0.014 0.000 0.834 13 D CB -0.125 40.691 40.800 0.027 0.000 0.955 13 D HN 0.335 nan 8.370 nan 0.000 0.465 14 T N -0.526 114.031 114.554 0.005 0.000 2.803 14 T HA -0.093 4.257 4.350 0.000 0.000 0.269 14 T C 1.748 176.449 174.700 0.001 0.000 1.052 14 T CA 0.962 63.064 62.100 0.003 0.000 1.136 14 T CB -0.092 68.773 68.868 -0.005 0.000 0.864 14 T HN 0.198 nan 8.240 nan 0.000 0.467 15 R N -0.027 120.472 120.500 -0.002 0.000 2.334 15 R HA 0.278 4.618 4.340 0.000 0.000 0.216 15 R C 1.581 177.882 176.300 0.001 0.000 0.905 15 R CA 0.336 56.435 56.100 -0.002 0.000 1.064 15 R CB 0.349 30.646 30.300 -0.005 0.000 1.046 15 R HN 0.383 nan 8.270 nan 0.000 0.508 16 G N 2.054 110.856 108.800 0.004 0.000 2.225 16 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 16 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 16 G C -0.362 174.541 174.900 0.005 0.000 1.024 16 G CA 0.485 45.588 45.100 0.006 0.000 0.784 16 G HN 0.406 nan 8.290 nan 0.000 0.507 17 E N -0.857 119.346 120.200 0.004 0.000 2.263 17 E HA 0.665 5.015 4.350 0.000 0.000 0.264 17 E C 0.469 177.072 176.600 0.006 0.000 0.923 17 E CA -1.018 55.385 56.400 0.004 0.000 0.802 17 E CB 1.174 30.875 29.700 0.001 0.000 1.228 17 E HN 0.291 nan 8.360 nan 0.000 0.417 18 M N 1.605 121.209 119.600 0.006 0.000 2.288 18 M HA 0.219 4.699 4.480 0.000 0.000 0.334 18 M C -0.388 175.918 176.300 0.009 0.000 1.150 18 M CA -0.903 54.402 55.300 0.009 0.000 1.118 18 M CB 0.553 33.157 32.600 0.008 0.000 1.501 18 M HN 0.256 nan 8.290 nan 0.000 0.462 19 L N 1.392 122.623 121.223 0.013 0.000 2.499 19 L HA 0.020 4.360 4.340 0.000 0.000 0.281 19 L C 0.689 177.566 176.870 0.011 0.000 1.234 19 L CA 0.594 55.442 54.840 0.014 0.000 0.839 19 L CB 0.302 42.376 42.059 0.024 0.000 1.104 19 L HN 0.824 nan 8.230 nan 0.000 0.500 20 S N 0.032 115.737 115.700 0.009 0.000 2.669 20 S HA 0.255 4.725 4.470 0.000 0.000 0.270 20 S C 1.078 175.684 174.600 0.009 0.000 1.225 20 S CA -0.242 57.962 58.200 0.007 0.000 0.991 20 S CB 1.012 64.214 63.200 0.003 0.000 0.987 20 S HN 0.628 nan 8.310 nan 0.000 0.552 21 T N 1.409 115.967 114.554 0.007 0.000 2.833 21 T HA -0.053 4.297 4.350 0.000 0.000 0.269 21 T C 2.080 176.785 174.700 0.009 0.000 1.054 21 T CA 1.567 63.672 62.100 0.008 0.000 1.135 21 T CB -0.852 68.020 68.868 0.006 0.000 0.869 21 T HN 0.789 nan 8.240 nan 0.000 0.466 22 A N 1.490 124.314 122.820 0.006 0.000 1.898 22 A HA -0.139 4.181 4.320 0.000 0.000 0.216 22 A C 2.285 179.873 177.584 0.007 0.000 1.181 22 A CA 1.303 53.343 52.037 0.005 0.000 0.620 22 A CB -0.530 18.470 19.000 0.001 0.000 0.819 22 A HN 0.556 nan 8.150 nan 0.000 0.442 23 Q N -0.513 119.292 119.800 0.008 0.000 2.119 23 Q HA -0.062 4.279 4.340 0.000 0.000 0.201 23 Q C 1.996 178.012 176.000 0.026 0.000 0.972 23 Q CA 1.362 57.172 55.803 0.011 0.000 0.847 23 Q CB -0.324 28.421 28.738 0.011 0.000 0.903 23 Q HN 0.730 nan 8.270 nan 0.000 0.433 24 I N 1.230 121.817 120.570 0.029 0.000 2.315 24 I HA -0.250 3.920 4.170 0.000 0.000 0.248 24 I C 1.517 177.658 176.117 0.040 0.000 1.117 24 I CA 0.934 62.259 61.300 0.041 0.000 1.404 24 I CB -0.216 37.801 38.000 0.030 0.000 1.071 24 I HN 0.136 nan 8.210 nan 0.000 0.419 25 D N 1.104 121.519 120.400 0.025 0.000 2.123 25 D HA -0.088 4.552 4.640 0.000 0.000 0.200 25 D C 2.306 178.619 176.300 0.021 0.000 0.976 25 D CA 1.421 55.433 54.000 0.021 0.000 0.831 25 D CB -0.140 40.668 40.800 0.012 0.000 0.974 25 D HN 0.307 nan 8.370 nan 0.000 0.469 26 A N 1.085 123.913 122.820 0.014 0.000 1.883 26 A HA -0.147 4.173 4.320 0.000 0.000 0.217 26 A C 2.398 179.985 177.584 0.005 0.000 1.186 26 A CA 1.046 53.084 52.037 0.002 0.000 0.624 26 A CB -0.852 18.142 19.000 -0.009 0.000 0.822 26 A HN 0.199 nan 8.150 nan 0.000 0.444 27 L N -0.745 120.496 121.223 0.031 0.000 2.093 27 L HA -0.129 4.211 4.340 0.000 0.000 0.208 27 L C 2.875 179.816 176.870 0.119 0.000 1.085 27 L CA 1.385 56.266 54.840 0.069 0.000 0.755 27 L CB -0.444 41.726 42.059 0.186 0.000 0.904 27 L HN 0.511 nan 8.230 nan 0.000 0.435 28 S N -0.439 115.316 115.700 0.092 0.000 2.399 28 S HA -0.256 4.214 4.470 0.000 0.000 0.231 28 S C 1.962 176.594 174.600 0.052 0.000 1.022 28 S CA 1.464 59.710 58.200 0.076 0.000 0.983 28 S CB -0.028 63.200 63.200 0.048 0.000 0.803 28 S HN 0.365 nan 8.310 nan 0.000 0.480 29 Q N 0.896 120.715 119.800 0.031 0.000 2.119 29 Q HA 0.036 4.376 4.340 0.000 0.000 0.201 29 Q C 2.067 178.073 176.000 0.010 0.000 0.972 29 Q CA 1.757 57.569 55.803 0.015 0.000 0.847 29 Q CB -0.419 28.321 28.738 0.003 0.000 0.903 29 Q HN 0.725 nan 8.270 nan 0.000 0.433 30 M N -1.102 118.499 119.600 0.001 0.000 2.099 30 M HA -0.145 4.335 4.480 0.000 0.000 0.262 30 M C 1.628 177.941 176.300 0.021 0.000 1.067 30 M CA 1.432 56.718 55.300 -0.023 0.000 1.124 30 M CB -0.025 32.510 32.600 -0.108 0.000 1.353 30 M HN 0.140 nan 8.290 nan 0.000 0.410 31 V N 1.306 121.271 119.914 0.084 0.000 2.392 31 V HA -0.276 3.844 4.120 0.000 0.000 0.249 31 V C 2.731 178.856 176.094 0.052 0.000 1.059 31 V CA 1.934 64.299 62.300 0.109 0.000 1.051 31 V CB -1.617 30.286 31.823 0.133 0.000 0.658 31 V HN 0.678 nan 8.190 nan 0.000 0.455 32 A N -0.523 122.319 122.820 0.038 0.000 1.972 32 A HA -0.196 4.124 4.320 0.000 0.000 0.219 32 A C 1.998 179.592 177.584 0.017 0.000 1.169 32 A CA 1.706 53.757 52.037 0.023 0.000 0.635 32 A CB -0.302 18.709 19.000 0.019 0.000 0.810 32 A HN 0.666 nan 8.150 nan 0.000 0.446 33 E N -0.155 120.053 120.200 0.013 0.000 2.501 33 E HA 0.022 4.372 4.350 0.000 0.000 0.201 33 E C 1.637 178.242 176.600 0.008 0.000 1.016 33 E CA 0.422 56.827 56.400 0.009 0.000 0.920 33 E CB 0.232 29.934 29.700 0.003 0.000 1.023 33 E HN 0.744 nan 8.360 nan 0.000 0.474 34 S N 0.879 116.585 115.700 0.010 0.000 2.402 34 S HA -0.267 4.203 4.470 0.000 0.000 0.233 34 S C 1.608 176.212 174.600 0.006 0.000 1.030 34 S CA 1.392 59.593 58.200 0.002 0.000 1.003 34 S CB -0.448 62.757 63.200 0.008 0.000 0.813 34 S HN 0.305 nan 8.310 nan 0.000 0.477 35 N N 1.695 120.404 118.700 0.014 0.000 2.104 35 N HA -0.126 4.614 4.740 0.000 0.000 0.190 35 N C 1.842 177.368 175.510 0.026 0.000 1.024 35 N CA 1.582 54.644 53.050 0.020 0.000 0.853 35 N CB -0.193 38.306 38.487 0.020 0.000 1.008 35 N HN 0.500 nan 8.380 nan 0.000 0.424 36 K N 0.814 121.228 120.400 0.022 0.000 2.057 36 K HA -0.128 4.192 4.320 0.000 0.000 0.207 36 K C 2.113 178.735 176.600 0.037 0.000 1.049 36 K CA 0.860 57.163 56.287 0.027 0.000 0.931 36 K CB -0.086 32.427 32.500 0.021 0.000 0.714 36 K HN 0.127 nan 8.250 nan 0.000 0.440 37 R N 1.150 121.668 120.500 0.030 0.000 2.091 37 R HA -0.120 4.220 4.340 0.000 0.000 0.238 37 R C 2.085 178.424 176.300 0.066 0.000 1.136 37 R CA 1.347 57.472 56.100 0.042 0.000 0.959 37 R CB -0.266 30.041 30.300 0.011 0.000 0.856 37 R HN 0.142 nan 8.270 nan 0.000 0.437 38 L N 0.490 121.746 121.223 0.054 0.000 2.141 38 L HA -0.166 4.174 4.340 0.000 0.000 0.209 38 L C 2.049 178.977 176.870 0.096 0.000 1.094 38 L CA 1.006 55.901 54.840 0.092 0.000 0.763 38 L CB -0.456 41.647 42.059 0.073 0.000 0.908 38 L HN 0.246 nan 8.230 nan 0.000 0.437 39 D N 0.272 120.714 120.400 0.070 0.000 2.117 39 D HA -0.128 4.512 4.640 0.000 0.000 0.198 39 D C 2.238 178.581 176.300 0.072 0.000 0.982 39 D CA 1.468 55.506 54.000 0.063 0.000 0.828 39 D CB 0.163 40.991 40.800 0.048 0.000 0.967 39 D HN 0.286 nan 8.370 nan 0.000 0.464 40 A N 0.685 123.552 122.820 0.079 0.000 1.908 40 A HA -0.152 4.168 4.320 0.000 0.000 0.218 40 A C 2.572 180.221 177.584 0.108 0.000 1.181 40 A CA 1.299 53.391 52.037 0.090 0.000 0.627 40 A CB -0.804 18.253 19.000 0.096 0.000 0.818 40 A HN 0.145 nan 8.150 nan 0.000 0.445 41 V N 1.115 121.106 119.914 0.129 0.000 2.295 41 V HA -0.299 3.821 4.120 0.000 0.000 0.246 41 V C 2.507 178.666 176.094 0.109 0.000 1.049 41 V CA 2.257 64.645 62.300 0.147 0.000 1.024 41 V CB -0.971 30.992 31.823 0.233 0.000 0.648 41 V HN 0.798 nan 8.190 nan 0.000 0.447 42 N N 0.028 118.788 118.700 0.099 0.000 2.084 42 N HA -0.205 4.535 4.740 0.000 0.000 0.190 42 N C 2.128 177.673 175.510 0.059 0.000 1.030 42 N CA 1.471 54.564 53.050 0.072 0.000 0.849 42 N CB -0.010 38.518 38.487 0.067 0.000 1.012 42 N HN 0.428 nan 8.380 nan 0.000 0.423 43 R N 0.415 120.952 120.500 0.061 0.000 2.083 43 R HA -0.052 4.288 4.340 0.000 0.000 0.237 43 R C 2.449 178.783 176.300 0.056 0.000 1.137 43 R CA 1.308 57.439 56.100 0.053 0.000 0.951 43 R CB -0.271 30.061 30.300 0.052 0.000 0.851 43 R HN 0.333 nan 8.270 nan 0.000 0.434 44 I N 0.055 120.669 120.570 0.073 0.000 2.142 44 I HA -0.268 3.902 4.170 0.000 0.000 0.240 44 I C 2.170 178.322 176.117 0.058 0.000 1.078 44 I CA 1.451 62.800 61.300 0.082 0.000 1.343 44 I CB -0.506 37.565 38.000 0.118 0.000 1.046 44 I HN 0.202 nan 8.210 nan 0.000 0.405 45 T N 0.204 114.787 114.554 0.048 0.000 2.720 45 T HA -0.171 4.179 4.350 0.000 0.000 0.268 45 T C 1.970 176.683 174.700 0.021 0.000 1.037 45 T CA 1.854 63.969 62.100 0.025 0.000 1.144 45 T CB -0.240 68.640 68.868 0.021 0.000 0.864 45 T HN 0.277 nan 8.240 nan 0.000 0.444 46 S N 1.602 117.318 115.700 0.027 0.000 2.500 46 S HA -0.022 4.448 4.470 0.000 0.000 0.239 46 S C 1.112 175.724 174.600 0.020 0.000 0.989 46 S CA 0.718 58.931 58.200 0.022 0.000 0.951 46 S CB -0.225 62.989 63.200 0.025 0.000 0.759 46 S HN 0.548 nan 8.310 nan 0.000 0.523 47 N N 0.121 118.835 118.700 0.024 0.000 2.351 47 N HA 0.430 5.170 4.740 0.000 0.000 0.254 47 N C 0.963 176.486 175.510 0.021 0.000 1.241 47 N CA 0.289 53.352 53.050 0.020 0.000 0.883 47 N CB 0.453 38.953 38.487 0.021 0.000 1.202 47 N HN 0.217 nan 8.380 nan 0.000 0.512 48 A N 0.047 122.879 122.820 0.019 0.000 1.908 48 A HA -0.150 4.170 4.320 0.000 0.000 0.218 48 A C 2.173 179.766 177.584 0.015 0.000 1.181 48 A CA 1.763 53.810 52.037 0.018 0.000 0.627 48 A CB -0.539 18.464 19.000 0.004 0.000 0.818 48 A HN 0.275 nan 8.150 nan 0.000 0.445 49 S N -0.777 114.929 115.700 0.011 0.000 2.383 49 S HA -0.114 4.356 4.470 0.000 0.000 0.227 49 S C 2.056 176.662 174.600 0.010 0.000 1.026 49 S CA 1.715 59.921 58.200 0.011 0.000 0.981 49 S CB -0.460 62.745 63.200 0.009 0.000 0.818 49 S HN 0.700 nan 8.310 nan 0.000 0.472 50 T N 2.502 117.061 114.554 0.009 0.000 2.737 50 T HA 0.074 4.424 4.350 0.000 0.000 0.265 50 T C 1.753 176.453 174.700 -0.001 0.000 1.038 50 T CA 0.951 63.054 62.100 0.004 0.000 1.144 50 T CB -0.359 68.511 68.868 0.004 0.000 0.866 50 T HN 0.275 nan 8.240 nan 0.000 0.434 51 I N 0.756 121.327 120.570 0.003 0.000 2.127 51 I HA -0.193 3.977 4.170 0.000 0.000 0.241 51 I C 2.483 178.594 176.117 -0.009 0.000 1.075 51 I CA 1.101 62.398 61.300 -0.004 0.000 1.334 51 I CB -0.526 37.485 38.000 0.018 0.000 1.040 51 I HN 0.083 nan 8.210 nan 0.000 0.405 52 V N 0.974 120.891 119.914 0.006 0.000 2.255 52 V HA -0.312 3.808 4.120 0.000 0.000 0.247 52 V C 2.684 178.770 176.094 -0.013 0.000 1.051 52 V CA 2.403 64.705 62.300 0.003 0.000 1.018 52 V CB -0.932 30.902 31.823 0.018 0.000 0.641 52 V HN 0.637 nan 8.190 nan 0.000 0.445 53 S N 0.491 116.191 115.700 -0.000 0.000 2.356 53 S HA -0.282 4.188 4.470 0.000 0.000 0.223 53 S C 1.736 176.325 174.600 -0.017 0.000 1.032 53 S CA 2.130 60.333 58.200 0.005 0.000 1.005 53 S CB -1.097 62.114 63.200 0.018 0.000 0.867 53 S HN 0.714 nan 8.310 nan 0.000 0.449 54 N N 2.141 120.828 118.700 -0.023 0.000 2.149 54 N HA -0.014 4.726 4.740 0.000 0.000 0.188 54 N C 2.055 177.524 175.510 -0.068 0.000 1.019 54 N CA 1.055 54.085 53.050 -0.034 0.000 0.857 54 N CB -0.410 38.059 38.487 -0.030 0.000 0.997 54 N HN 0.618 nan 8.380 nan 0.000 0.426 55 A N 1.244 124.014 122.820 -0.084 0.000 1.873 55 A HA 0.039 4.359 4.320 0.000 0.000 0.215 55 A C 2.353 179.809 177.584 -0.213 0.000 1.186 55 A CA 1.529 53.492 52.037 -0.123 0.000 0.616 55 A CB -0.894 18.044 19.000 -0.103 0.000 0.823 55 A HN 0.326 nan 8.150 nan 0.000 0.442 56 A N -0.034 122.646 122.820 -0.233 0.000 1.865 56 A HA -0.236 4.084 4.320 0.000 0.000 0.217 56 A C 2.260 179.458 177.584 -0.644 0.000 1.191 56 A CA 2.095 53.840 52.037 -0.487 0.000 0.623 56 A CB -0.606 18.263 19.000 -0.218 0.000 0.826 56 A HN 0.567 nan 8.150 nan 0.000 0.444 57 R N -0.579 119.798 120.500 -0.205 0.000 2.091 57 R HA -0.149 4.191 4.340 0.000 0.000 0.238 57 R C 2.490 178.746 176.300 -0.074 0.000 1.136 57 R CA 1.934 58.018 56.100 -0.026 0.000 0.959 57 R CB -0.416 29.902 30.300 0.030 0.000 0.856 57 R HN 0.500 nan 8.270 nan 0.000 0.437 58 S N 0.051 115.680 115.700 -0.119 0.000 2.382 58 S HA -0.120 4.350 4.470 0.000 0.000 0.228 58 S C 1.830 176.357 174.600 -0.122 0.000 1.027 58 S CA 1.143 59.288 58.200 -0.091 0.000 0.991 58 S CB -0.269 62.879 63.200 -0.087 0.000 0.823 58 S HN 0.379 nan 8.310 nan 0.000 0.469 59 L N 0.803 121.873 121.223 -0.255 0.000 2.017 59 L HA 0.073 4.413 4.340 0.000 0.000 0.208 59 L C 1.803 178.585 176.870 -0.146 0.000 1.073 59 L CA 2.023 56.701 54.840 -0.271 0.000 0.745 59 L CB -1.039 40.741 42.059 -0.466 0.000 0.894 59 L HN 0.314 nan 8.230 nan 0.000 0.432 60 F N 0.185 120.133 119.950 -0.003 0.000 2.234 60 F HA -0.014 4.513 4.527 0.000 0.000 0.299 60 F C 2.551 178.351 175.800 0.001 0.000 1.087 60 F CA 0.724 58.724 58.000 0.001 0.000 1.340 60 F CB -1.713 37.291 39.000 0.006 0.000 1.031 60 F HN 0.215 nan 8.300 nan 0.000 0.500 61 A N -0.060 122.847 122.820 0.145 0.000 1.930 61 A HA -0.146 4.174 4.320 0.000 0.000 0.217 61 A C 2.160 179.777 177.584 0.055 0.000 1.175 61 A CA 1.494 53.582 52.037 0.085 0.000 0.627 61 A CB -0.610 18.418 19.000 0.048 0.000 0.815 61 A HN 0.409 nan 8.150 nan 0.000 0.443 62 E N -0.441 119.780 120.200 0.035 0.000 2.158 62 E HA -0.072 4.278 4.350 0.000 0.000 0.191 62 E C 0.281 176.901 176.600 0.033 0.000 0.982 62 E CA 0.662 57.074 56.400 0.020 0.000 0.823 62 E CB 0.024 29.722 29.700 -0.004 0.000 0.766 62 E HN 0.673 nan 8.360 nan 0.000 0.468 63 Q N 0.768 120.605 119.800 0.061 0.000 2.849 63 Q HA 0.139 4.479 4.340 0.000 0.000 0.289 63 Q C -2.103 173.958 176.000 0.103 0.000 1.012 63 Q CA -1.435 54.410 55.803 0.070 0.000 0.899 63 Q CB 1.293 30.071 28.738 0.067 0.000 1.235 63 Q HN 0.087 nan 8.270 nan 0.000 0.457 64 P HA -0.259 nan 4.420 nan 0.000 0.223 64 P C 1.152 178.473 177.300 0.034 0.000 1.144 64 P CA 1.216 64.352 63.100 0.060 0.000 0.783 64 P CB 0.340 32.062 31.700 0.037 0.000 0.771 65 Q N 0.252 120.071 119.800 0.032 0.000 2.291 65 Q HA -0.083 4.257 4.340 0.000 0.000 0.205 65 Q C 2.058 178.068 176.000 0.017 0.000 0.970 65 Q CA 1.042 56.852 55.803 0.012 0.000 0.876 65 Q CB -1.253 27.491 28.738 0.009 0.000 0.935 65 Q HN 0.306 nan 8.270 nan 0.000 0.455 66 L N 0.919 122.172 121.223 0.051 0.000 2.141 66 L HA -0.053 4.287 4.340 0.000 0.000 0.209 66 L C 2.497 179.357 176.870 -0.016 0.000 1.094 66 L CA 1.202 56.075 54.840 0.055 0.000 0.763 66 L CB -0.375 41.787 42.059 0.172 0.000 0.908 66 L HN 0.283 nan 8.230 nan 0.000 0.437 67 I N -3.449 117.085 120.570 -0.060 0.000 3.854 67 I HA 0.300 4.470 4.170 0.000 0.000 0.312 67 I C 1.308 177.431 176.117 0.009 0.000 1.273 67 I CA -0.346 60.894 61.300 -0.101 0.000 1.298 67 I CB -0.248 37.605 38.000 -0.245 0.000 1.071 67 I HN -0.046 nan 8.210 nan 0.000 0.428 68 A N 2.643 125.445 122.820 -0.029 0.000 2.466 68 A HA 0.334 4.654 4.320 0.000 0.000 0.238 68 A C -2.248 175.200 177.584 -0.227 0.000 1.074 68 A CA -0.772 51.215 52.037 -0.084 0.000 0.774 68 A CB -0.873 18.081 19.000 -0.077 0.000 1.015 68 A HN 0.133 nan 8.150 nan 0.000 0.498 69 P HA 0.189 nan 4.420 nan 0.000 0.261 69 P C 1.096 178.026 177.300 -0.617 0.000 1.173 69 P CA 2.082 64.510 63.100 -1.119 0.000 0.760 69 P CB 0.486 31.733 31.700 -0.756 0.000 0.783 70 G N 1.776 110.237 108.800 -0.564 0.000 2.268 70 G HA2 -0.187 3.773 3.960 0.000 0.000 0.240 70 G HA3 -0.187 3.773 3.960 0.000 0.000 0.240 70 G C 0.738 175.616 174.900 -0.037 0.000 1.010 70 G CA -0.089 44.912 45.100 -0.164 0.000 0.618 70 G HN 0.884 nan 8.290 nan 0.000 0.516 76 Y N 2.665 122.901 120.300 -0.106 0.000 2.304 76 Y HA 0.470 5.020 4.550 0.000 0.000 0.327 76 Y C 0.735 176.593 175.900 -0.070 0.000 1.209 76 Y CA 1.236 59.277 58.100 -0.099 0.000 1.299 76 Y CB 0.665 39.082 38.460 -0.071 0.000 1.249 76 Y HN 1.351 nan 8.280 nan 0.000 0.519 77 T N 0.959 114.848 114.554 -1.107 0.000 0.541 77 T HA -0.169 4.181 4.350 0.000 0.000 0.774 77 T C 0.404 174.882 174.700 -0.371 0.000 0.992 77 T CA -0.017 61.615 62.100 -0.781 0.000 4.077 77 T CB -1.658 66.923 68.868 -0.479 0.000 2.303 77 T HN 0.754 nan 8.240 nan 0.000 0.398 78 S N 0.930 116.471 115.700 -0.264 0.000 2.368 78 S HA -0.125 4.345 4.470 0.000 0.000 0.225 78 S C 2.030 176.565 174.600 -0.108 0.000 1.030 78 S CA 1.488 59.596 58.200 -0.155 0.000 0.999 78 S CB -0.410 62.722 63.200 -0.112 0.000 0.844 78 S HN 0.778 nan 8.310 nan 0.000 0.459 79 R N 1.062 121.501 120.500 -0.101 0.000 2.083 79 R HA -0.028 4.312 4.340 0.000 0.000 0.237 79 R C 2.468 178.741 176.300 -0.045 0.000 1.137 79 R CA 1.264 57.329 56.100 -0.059 0.000 0.951 79 R CB -0.102 30.168 30.300 -0.050 0.000 0.851 79 R HN 0.280 nan 8.270 nan 0.000 0.434 80 R N -0.219 120.242 120.500 -0.065 0.000 2.092 80 R HA -0.131 4.209 4.340 0.000 0.000 0.231 80 R C 2.265 178.549 176.300 -0.027 0.000 1.119 80 R CA 1.480 57.559 56.100 -0.034 0.000 0.970 80 R CB -0.333 29.945 30.300 -0.036 0.000 0.864 80 R HN 0.252 nan 8.270 nan 0.000 0.440 81 M N 0.917 120.476 119.600 -0.068 0.000 2.132 81 M HA -0.040 4.440 4.480 0.000 0.000 0.263 81 M C 2.087 178.394 176.300 0.011 0.000 1.065 81 M CA 1.696 56.965 55.300 -0.052 0.000 1.122 81 M CB -0.337 32.191 32.600 -0.119 0.000 1.365 81 M HN 0.078 nan 8.290 nan 0.000 0.411 82 A N -0.094 122.723 122.820 -0.005 0.000 1.902 82 A HA 0.077 4.397 4.320 0.000 0.000 0.217 82 A C 2.398 180.004 177.584 0.036 0.000 1.181 82 A CA 2.057 54.103 52.037 0.016 0.000 0.623 82 A CB -1.454 17.546 19.000 -0.000 0.000 0.818 82 A HN 0.673 nan 8.150 nan 0.000 0.443 83 A N -1.171 121.671 122.820 0.035 0.000 1.930 83 A HA -0.182 4.138 4.320 0.000 0.000 0.217 83 A C 2.387 180.019 177.584 0.080 0.000 1.175 83 A CA 1.632 53.703 52.037 0.055 0.000 0.627 83 A CB -1.372 17.660 19.000 0.054 0.000 0.815 83 A HN 0.822 nan 8.150 nan 0.000 0.443 84 C N -0.412 118.938 119.300 0.084 0.000 2.429 84 C HA -0.023 4.437 4.460 0.000 0.000 0.277 84 C C 2.602 177.663 174.990 0.118 0.000 1.262 84 C CA 1.181 60.266 59.018 0.112 0.000 1.733 84 C CB -1.542 26.292 27.740 0.157 0.000 2.010 84 C HN 0.580 nan 8.230 nan 0.000 0.483 85 L N 0.546 121.840 121.223 0.117 0.000 2.093 85 L HA -0.102 4.238 4.340 0.000 0.000 0.208 85 L C 3.011 179.924 176.870 0.071 0.000 1.085 85 L CA 1.777 56.675 54.840 0.097 0.000 0.755 85 L CB -0.870 41.243 42.059 0.091 0.000 0.904 85 L HN 0.405 nan 8.230 nan 0.000 0.435 86 R N 0.448 120.988 120.500 0.068 0.000 2.073 86 R HA -0.192 4.148 4.340 0.000 0.000 0.234 86 R C 1.814 178.158 176.300 0.072 0.000 1.134 86 R CA 2.064 58.200 56.100 0.059 0.000 0.952 86 R CB -0.189 30.144 30.300 0.055 0.000 0.850 86 R HN 0.288 nan 8.270 nan 0.000 0.433 87 D N 0.205 120.663 120.400 0.097 0.000 2.123 87 D HA -0.188 4.452 4.640 0.000 0.000 0.196 87 D C 1.979 178.343 176.300 0.107 0.000 0.992 87 D CA 1.227 55.302 54.000 0.124 0.000 0.833 87 D CB -0.089 40.823 40.800 0.188 0.000 0.954 87 D HN 0.222 nan 8.370 nan 0.000 0.455 88 M N 0.214 119.866 119.600 0.088 0.000 2.067 88 M HA -0.147 4.333 4.480 0.000 0.000 0.260 88 M C 2.243 178.582 176.300 0.064 0.000 1.069 88 M CA 1.258 56.602 55.300 0.073 0.000 1.117 88 M CB -1.056 31.571 32.600 0.045 0.000 1.334 88 M HN 0.128 nan 8.290 nan 0.000 0.407 89 E N 0.607 120.834 120.200 0.046 0.000 2.118 89 E HA -0.178 4.172 4.350 0.000 0.000 0.195 89 E C 2.010 178.609 176.600 -0.002 0.000 0.992 89 E CA 1.149 57.560 56.400 0.019 0.000 0.804 89 E CB -0.058 29.649 29.700 0.012 0.000 0.741 89 E HN 0.478 nan 8.360 nan 0.000 0.458 90 I N 0.774 121.364 120.570 0.032 0.000 2.179 90 I HA -0.283 3.887 4.170 0.000 0.000 0.242 90 I C 2.404 178.575 176.117 0.090 0.000 1.088 90 I CA 1.039 62.372 61.300 0.056 0.000 1.357 90 I CB -0.204 37.867 38.000 0.118 0.000 1.051 90 I HN 0.226 nan 8.210 nan 0.000 0.409 91 I N 0.137 120.762 120.570 0.093 0.000 2.208 91 I HA -0.307 3.863 4.170 0.000 0.000 0.245 91 I C 2.534 178.658 176.117 0.012 0.000 1.097 91 I CA 1.203 62.553 61.300 0.083 0.000 1.363 91 I CB -0.330 37.730 38.000 0.100 0.000 1.051 91 I HN 0.256 nan 8.210 nan 0.000 0.413 92 L N 1.128 122.362 121.223 0.019 0.000 2.083 92 L HA -0.199 4.141 4.340 0.000 0.000 0.209 92 L C 2.641 179.415 176.870 -0.161 0.000 1.083 92 L CA 1.727 56.563 54.840 -0.006 0.000 0.752 92 L CB -0.642 41.457 42.059 0.068 0.000 0.899 92 L HN 0.092 nan 8.230 nan 0.000 0.433 93 R N -1.983 118.367 120.500 -0.251 0.000 2.073 93 R HA -0.221 4.119 4.340 0.000 0.000 0.234 93 R C 2.285 178.016 176.300 -0.948 0.000 1.134 93 R CA 1.955 57.716 56.100 -0.564 0.000 0.952 93 R CB -0.553 29.371 30.300 -0.627 0.000 0.850 93 R HN 0.382 nan 8.270 nan 0.000 0.433 94 Y N -0.110 119.827 120.300 -0.604 0.000 2.274 94 Y HA -0.159 4.391 4.550 0.000 0.000 0.290 94 Y C 2.243 177.934 175.900 -0.349 0.000 1.145 94 Y CA 1.183 58.979 58.100 -0.506 0.000 1.203 94 Y CB -0.161 38.155 38.460 -0.241 0.000 0.984 94 Y HN -0.088 nan 8.280 nan 0.000 0.533 95 V N -0.293 119.485 119.914 -0.227 0.000 2.343 95 V HA -0.311 3.809 4.120 0.000 0.000 0.247 95 V C 2.441 178.400 176.094 -0.226 0.000 1.051 95 V CA 2.379 64.488 62.300 -0.318 0.000 1.036 95 V CB -1.251 30.207 31.823 -0.608 0.000 0.654 95 V HN 0.630 nan 8.190 nan 0.000 0.451 96 T N -2.473 111.965 114.554 -0.193 0.000 2.833 96 T HA -0.229 4.121 4.350 0.000 0.000 0.269 96 T C 1.861 176.622 174.700 0.101 0.000 1.054 96 T CA 1.491 63.566 62.100 -0.041 0.000 1.135 96 T CB -0.498 68.340 68.868 -0.050 0.000 0.869 96 T HN 0.387 nan 8.240 nan 0.000 0.466 97 Y N 2.237 122.478 120.300 -0.099 0.000 2.145 97 Y HA 0.261 4.811 4.550 0.000 0.000 0.286 97 Y C 3.137 179.024 175.900 -0.023 0.000 1.145 97 Y CA -0.066 57.996 58.100 -0.064 0.000 1.148 97 Y CB -1.515 36.888 38.460 -0.094 0.000 0.981 97 Y HN 0.361 nan 8.280 nan 0.000 0.507 98 A N -0.338 122.471 122.820 -0.019 0.000 1.933 98 A HA -0.122 4.198 4.320 0.000 0.000 0.218 98 A C 2.506 179.968 177.584 -0.202 0.000 1.175 98 A CA 1.924 53.761 52.037 -0.334 0.000 0.628 98 A CB -1.102 17.299 19.000 -0.997 0.000 0.814 98 A HN 0.244 nan 8.150 nan 0.000 0.444 99 V N -1.390 118.525 119.914 0.001 0.000 2.358 99 V HA -0.203 3.917 4.120 0.000 0.000 0.246 99 V C 2.241 178.462 176.094 0.212 0.000 1.047 99 V CA 1.940 64.383 62.300 0.239 0.000 1.035 99 V CB -0.961 31.004 31.823 0.236 0.000 0.658 99 V HN 0.643 nan 8.190 nan 0.000 0.452 100 F N 1.670 121.661 119.950 0.068 0.000 2.102 100 F HA -0.141 4.386 4.527 0.000 0.000 0.298 100 F C 2.260 178.091 175.800 0.052 0.000 1.105 100 F CA 1.749 59.786 58.000 0.062 0.000 1.239 100 F CB -0.361 38.675 39.000 0.060 0.000 0.991 100 F HN 0.069 nan 8.300 nan 0.000 0.474 101 A N -0.215 122.750 122.820 0.241 0.000 2.067 101 A HA 0.237 4.557 4.320 0.000 0.000 0.217 101 A C 1.898 179.496 177.584 0.023 0.000 1.156 101 A CA 0.965 53.072 52.037 0.117 0.000 0.683 101 A CB -1.451 17.650 19.000 0.169 0.000 0.808 101 A HN 1.099 nan 8.150 nan 0.000 0.455 102 G N -1.053 107.776 108.800 0.048 0.000 2.160 102 G HA2 -0.214 3.746 3.960 0.000 0.000 0.251 102 G HA3 -0.214 3.746 3.960 0.000 0.000 0.251 102 G C -0.212 174.738 174.900 0.082 0.000 1.008 102 G CA 0.670 45.801 45.100 0.052 0.000 0.724 102 G HN 0.820 nan 8.290 nan 0.000 0.514 103 D N -2.088 118.363 120.400 0.085 0.000 2.837 103 D HA 0.667 5.307 4.640 0.000 0.000 0.220 103 D C 0.756 177.056 176.300 -0.001 0.000 1.236 103 D CA 0.342 54.398 54.000 0.093 0.000 0.838 103 D CB 0.728 41.591 40.800 0.106 0.000 1.647 103 D HN 0.484 nan 8.370 nan 0.000 0.486 104 A N 1.778 124.621 122.820 0.038 0.000 2.208 104 A HA 0.047 4.367 4.320 0.000 0.000 0.209 104 A C 1.957 179.539 177.584 -0.003 0.000 1.161 104 A CA 1.122 53.118 52.037 -0.069 0.000 0.782 104 A CB -0.597 18.464 19.000 0.101 0.000 0.816 104 A HN 0.572 nan 8.150 nan 0.000 0.477 105 S N -0.154 115.589 115.700 0.072 0.000 2.374 105 S HA -0.208 4.262 4.470 0.000 0.000 0.227 105 S C 1.826 176.449 174.600 0.038 0.000 1.037 105 S CA 1.595 59.851 58.200 0.094 0.000 1.024 105 S CB -1.145 62.182 63.200 0.212 0.000 0.861 105 S HN 0.626 nan 8.310 nan 0.000 0.456 106 V N 1.374 121.315 119.914 0.046 0.000 2.343 106 V HA -0.071 4.049 4.120 0.000 0.000 0.247 106 V C 2.370 178.501 176.094 0.061 0.000 1.051 106 V CA 2.005 64.354 62.300 0.082 0.000 1.036 106 V CB -0.571 31.353 31.823 0.168 0.000 0.654 106 V HN 0.579 nan 8.190 nan 0.000 0.451 107 L N 0.214 121.453 121.223 0.026 0.000 2.093 107 L HA -0.075 4.265 4.340 0.000 0.000 0.208 107 L C 2.432 179.228 176.870 -0.123 0.000 1.085 107 L CA 2.050 56.858 54.840 -0.053 0.000 0.755 107 L CB -0.933 41.072 42.059 -0.091 0.000 0.904 107 L HN 0.315 nan 8.230 nan 0.000 0.435 108 E N 0.262 120.423 120.200 -0.066 0.000 2.015 108 E HA -0.181 4.169 4.350 0.000 0.000 0.191 108 E C 1.933 178.483 176.600 -0.083 0.000 0.991 108 E CA 1.623 57.990 56.400 -0.054 0.000 0.802 108 E CB -0.441 29.257 29.700 -0.004 0.000 0.759 108 E HN 0.592 nan 8.360 nan 0.000 0.447 109 D N 0.214 120.572 120.400 -0.069 0.000 2.117 109 D HA -0.096 4.544 4.640 0.000 0.000 0.198 109 D C 1.901 178.125 176.300 -0.128 0.000 0.982 109 D CA 0.892 54.846 54.000 -0.077 0.000 0.828 109 D CB -0.160 40.609 40.800 -0.050 0.000 0.967 109 D HN 0.130 nan 8.370 nan 0.000 0.464 110 R N -0.796 119.587 120.500 -0.195 0.000 2.290 110 R HA 0.188 4.528 4.340 0.000 0.000 0.197 110 R C 1.716 177.689 176.300 -0.545 0.000 0.913 110 R CA 0.024 55.950 56.100 -0.290 0.000 1.040 110 R CB 0.384 30.572 30.300 -0.186 0.000 0.992 110 R HN 0.180 nan 8.270 nan 0.000 0.500 111 C N -0.667 118.283 119.300 -0.584 0.000 2.508 111 C HA 0.281 4.741 4.460 0.000 0.000 0.407 111 C C 1.990 176.811 174.990 -0.282 0.000 1.494 111 C CA -0.196 58.482 59.018 -0.565 0.000 2.531 111 C CB -0.360 26.929 27.740 -0.753 0.000 2.480 111 C HN 0.341 nan 8.230 nan 0.000 0.614 112 L N 1.489 122.587 121.223 -0.208 0.000 2.240 112 L HA 0.077 4.417 4.340 0.000 0.000 0.211 112 L C 1.071 177.873 176.870 -0.113 0.000 1.106 112 L CA 0.675 55.438 54.840 -0.128 0.000 0.793 112 L CB -0.881 41.133 42.059 -0.075 0.000 0.927 112 L HN 0.510 nan 8.230 nan 0.000 0.446 113 N N 0.777 119.408 118.700 -0.114 0.000 2.429 113 N HA 0.030 4.770 4.740 0.000 0.000 0.271 113 N C 1.052 176.505 175.510 -0.095 0.000 1.272 113 N CA 0.703 53.701 53.050 -0.087 0.000 0.921 113 N CB 0.426 38.867 38.487 -0.075 0.000 1.128 113 N HN 0.340 nan 8.380 nan 0.000 0.481 114 G N 2.980 111.731 108.800 -0.081 0.000 2.179 114 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 114 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 114 G C 0.694 175.516 174.900 -0.129 0.000 0.977 114 G CA 0.287 45.336 45.100 -0.086 0.000 0.641 114 G HN 0.569 nan 8.290 nan 0.000 0.533 115 L N 1.033 122.154 121.223 -0.171 0.000 2.141 115 L HA 0.225 4.565 4.340 0.000 0.000 0.209 115 L C 2.636 179.318 176.870 -0.313 0.000 1.094 115 L CA 2.865 57.524 54.840 -0.303 0.000 0.763 115 L CB -0.531 41.345 42.059 -0.305 0.000 0.908 115 L HN 0.456 nan 8.230 nan 0.000 0.437 116 R N -0.467 119.956 120.500 -0.128 0.000 2.073 116 R HA -0.194 4.146 4.340 0.000 0.000 0.234 116 R C 1.978 178.275 176.300 -0.005 0.000 1.134 116 R CA 1.828 57.916 56.100 -0.020 0.000 0.952 116 R CB -0.089 30.220 30.300 0.014 0.000 0.850 116 R HN 0.383 nan 8.270 nan 0.000 0.433 117 E N -0.635 119.545 120.200 -0.034 0.000 2.204 117 E HA -0.083 4.267 4.350 0.000 0.000 0.194 117 E C 1.781 178.370 176.600 -0.018 0.000 0.989 117 E CA 1.584 57.976 56.400 -0.014 0.000 0.824 117 E CB -0.004 29.684 29.700 -0.021 0.000 0.756 117 E HN 0.307 nan 8.360 nan 0.000 0.477 118 T N -0.013 114.489 114.554 -0.086 0.000 2.777 118 T HA -0.116 4.234 4.350 0.000 0.000 0.266 118 T C 1.062 175.780 174.700 0.031 0.000 1.040 118 T CA 0.968 63.015 62.100 -0.089 0.000 1.141 118 T CB -0.258 68.477 68.868 -0.221 0.000 0.868 118 T HN 0.168 nan 8.240 nan 0.000 0.444 119 Y N 1.144 121.450 120.300 0.010 0.000 2.263 119 Y HA 0.179 4.729 4.550 0.000 0.000 0.292 119 Y C 2.156 178.065 175.900 0.016 0.000 1.130 119 Y CA -0.343 57.767 58.100 0.016 0.000 1.179 119 Y CB -0.903 37.568 38.460 0.018 0.000 0.998 119 Y HN 0.165 nan 8.280 nan 0.000 0.532 120 L N -0.960 120.366 121.223 0.171 0.000 2.046 120 L HA -0.232 4.108 4.340 0.000 0.000 0.208 120 L C 2.636 179.551 176.870 0.076 0.000 1.077 120 L CA 1.167 56.067 54.840 0.100 0.000 0.747 120 L CB -0.829 41.270 42.059 0.067 0.000 0.896 120 L HN 0.182 nan 8.230 nan 0.000 0.432 121 A N 0.297 123.158 122.820 0.068 0.000 1.845 121 A HA -0.200 4.120 4.320 0.000 0.000 0.215 121 A C 2.203 179.823 177.584 0.060 0.000 1.195 121 A CA 1.565 53.632 52.037 0.051 0.000 0.616 121 A CB -0.888 18.134 19.000 0.037 0.000 0.832 121 A HN 0.342 nan 8.150 nan 0.000 0.443 122 L N -1.425 119.849 121.223 0.085 0.000 2.127 122 L HA -0.028 4.312 4.340 0.000 0.000 0.211 122 L C 1.876 178.788 176.870 0.069 0.000 1.089 122 L CA 1.029 55.920 54.840 0.085 0.000 0.757 122 L CB -0.402 41.735 42.059 0.130 0.000 0.899 122 L HN 0.716 nan 8.230 nan 0.000 0.434 123 G N -0.895 107.948 108.800 0.072 0.000 2.141 123 G HA2 -0.225 3.735 3.960 0.000 0.000 0.231 123 G HA3 -0.225 3.735 3.960 0.000 0.000 0.231 123 G C 0.268 175.182 174.900 0.024 0.000 0.984 123 G CA 0.092 45.219 45.100 0.045 0.000 0.660 123 G HN 0.230 nan 8.290 nan 0.000 0.525 124 T N 3.523 118.091 114.554 0.022 0.000 2.814 124 T HA 0.475 4.825 4.350 0.000 0.000 0.297 124 T C -1.769 172.851 174.700 -0.132 0.000 0.956 124 T CA -0.310 61.733 62.100 -0.096 0.000 1.123 124 T CB 1.697 70.417 68.868 -0.247 0.000 0.902 124 T HN 0.219 nan 8.240 nan 0.000 0.528 125 P HA 0.149 nan 4.420 nan 0.000 0.271 125 P C 1.119 178.341 177.300 -0.129 0.000 1.380 125 P CA -0.164 62.887 63.100 -0.082 0.000 0.992 125 P CB 0.438 32.111 31.700 -0.044 0.000 1.230 126 G N 3.904 112.660 108.800 -0.073 0.000 2.450 126 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 126 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 126 G C 1.617 176.519 174.900 0.004 0.000 1.130 126 G CA 1.009 46.102 45.100 -0.013 0.000 0.760 126 G HN 0.538 nan 8.290 nan 0.000 0.557 127 S N 0.582 116.285 115.700 0.004 0.000 2.382 127 S HA -0.098 4.372 4.470 0.000 0.000 0.228 127 S C 2.408 177.004 174.600 -0.006 0.000 1.027 127 S CA 1.764 59.970 58.200 0.009 0.000 0.991 127 S CB -0.451 62.754 63.200 0.009 0.000 0.823 127 S HN 0.230 nan 8.310 nan 0.000 0.469 128 S N 1.371 117.056 115.700 -0.025 0.000 2.402 128 S HA 0.018 4.488 4.470 0.000 0.000 0.229 128 S C 1.928 176.503 174.600 -0.042 0.000 1.021 128 S CA 1.080 59.263 58.200 -0.029 0.000 0.974 128 S CB -0.531 62.655 63.200 -0.022 0.000 0.800 128 S HN 0.447 nan 8.310 nan 0.000 0.484 129 V N 2.109 121.986 119.914 -0.061 0.000 2.343 129 V HA -0.189 3.931 4.120 0.000 0.000 0.247 129 V C 2.664 178.768 176.094 0.017 0.000 1.051 129 V CA 1.649 63.926 62.300 -0.038 0.000 1.036 129 V CB -1.243 30.550 31.823 -0.049 0.000 0.654 129 V HN 0.536 nan 8.190 nan 0.000 0.451 130 A N -0.084 122.753 122.820 0.029 0.000 1.902 130 A HA -0.161 4.159 4.320 0.000 0.000 0.217 130 A C 2.394 179.988 177.584 0.016 0.000 1.181 130 A CA 2.077 54.139 52.037 0.042 0.000 0.623 130 A CB -0.683 18.343 19.000 0.043 0.000 0.818 130 A HN 0.347 nan 8.150 nan 0.000 0.443 131 V N -0.099 119.810 119.914 -0.007 0.000 2.343 131 V HA -0.188 3.932 4.120 0.000 0.000 0.247 131 V C 2.798 178.863 176.094 -0.049 0.000 1.051 131 V CA 1.957 64.240 62.300 -0.028 0.000 1.036 131 V CB -1.457 30.344 31.823 -0.036 0.000 0.654 131 V HN 0.614 nan 8.190 nan 0.000 0.451 132 G N -0.244 108.522 108.800 -0.057 0.000 2.421 132 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 132 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 132 G C 1.664 176.540 174.900 -0.040 0.000 1.171 132 G CA 1.181 46.232 45.100 -0.080 0.000 0.775 132 G HN 0.384 nan 8.290 nan 0.000 0.543 133 V N 1.558 121.482 119.914 0.017 0.000 2.407 133 V HA -0.059 4.061 4.120 0.000 0.000 0.248 133 V C 3.112 179.208 176.094 0.004 0.000 1.055 133 V CA 1.898 64.247 62.300 0.081 0.000 1.049 133 V CB -0.949 30.970 31.823 0.159 0.000 0.662 133 V HN 0.440 nan 8.190 nan 0.000 0.455 134 G N -0.299 108.488 108.800 -0.021 0.000 2.432 134 G HA2 -0.225 3.736 3.960 0.000 0.000 0.219 134 G HA3 -0.225 3.736 3.960 0.000 0.000 0.219 134 G C 1.668 176.481 174.900 -0.145 0.000 1.135 134 G CA 0.699 45.755 45.100 -0.074 0.000 0.767 134 G HN 0.480 nan 8.290 nan 0.000 0.550 135 K N -0.374 119.953 120.400 -0.122 0.000 2.097 135 K HA 0.128 4.448 4.320 0.000 0.000 0.205 135 K C 2.605 179.096 176.600 -0.182 0.000 1.050 135 K CA 0.883 57.090 56.287 -0.134 0.000 0.938 135 K CB -0.194 32.239 32.500 -0.111 0.000 0.718 135 K HN 0.268 nan 8.250 nan 0.000 0.442 136 M N 0.898 120.382 119.600 -0.192 0.000 2.213 136 M HA -0.168 4.312 4.480 0.000 0.000 0.263 136 M C 2.325 178.277 176.300 -0.580 0.000 1.062 136 M CA 1.413 56.576 55.300 -0.229 0.000 1.105 136 M CB -0.224 32.346 32.600 -0.050 0.000 1.385 136 M HN 0.090 nan 8.290 nan 0.000 0.417 137 K N 0.958 120.809 120.400 -0.915 0.000 2.002 137 K HA -0.241 4.079 4.320 0.000 0.000 0.209 137 K C 1.866 178.114 176.600 -0.587 0.000 1.048 137 K CA 1.903 57.368 56.287 -1.370 0.000 0.930 137 K CB -0.196 31.793 32.500 -0.852 0.000 0.714 137 K HN 0.315 nan 8.250 nan 0.000 0.438 138 E N -0.088 119.907 120.200 -0.342 0.000 2.070 138 E HA -0.236 4.114 4.350 0.000 0.000 0.197 138 E C 1.772 178.278 176.600 -0.155 0.000 1.004 138 E CA 1.348 57.633 56.400 -0.190 0.000 0.805 138 E CB -0.189 29.429 29.700 -0.136 0.000 0.744 138 E HN 0.459 nan 8.360 nan 0.000 0.451 139 A N 1.024 123.745 122.820 -0.165 0.000 1.898 139 A HA -0.031 4.289 4.320 0.000 0.000 0.216 139 A C 2.390 179.925 177.584 -0.081 0.000 1.181 139 A CA 1.703 53.678 52.037 -0.104 0.000 0.620 139 A CB -0.731 18.215 19.000 -0.090 0.000 0.819 139 A HN 0.430 nan 8.150 nan 0.000 0.442 140 A N -0.129 122.621 122.820 -0.117 0.000 1.877 140 A HA -0.042 4.278 4.320 0.000 0.000 0.216 140 A C 2.168 179.759 177.584 0.012 0.000 1.186 140 A CA 1.484 53.513 52.037 -0.013 0.000 0.620 140 A CB -0.651 18.393 19.000 0.072 0.000 0.822 140 A HN 0.463 nan 8.150 nan 0.000 0.443 141 L N -0.738 120.466 121.223 -0.032 0.000 2.042 141 L HA -0.222 4.118 4.340 0.000 0.000 0.210 141 L C 3.085 179.953 176.870 -0.002 0.000 1.076 141 L CA 1.128 55.969 54.840 0.001 0.000 0.749 141 L CB -0.545 41.500 42.059 -0.024 0.000 0.893 141 L HN 0.447 nan 8.230 nan 0.000 0.432 142 A N 0.025 122.831 122.820 -0.022 0.000 1.972 142 A HA -0.161 4.159 4.320 0.000 0.000 0.219 142 A C 2.209 179.793 177.584 -0.001 0.000 1.169 142 A CA 1.425 53.453 52.037 -0.014 0.000 0.635 142 A CB -0.591 18.394 19.000 -0.025 0.000 0.810 142 A HN 0.380 nan 8.150 nan 0.000 0.446 143 I N -0.690 119.883 120.570 0.005 0.000 2.286 143 I HA -0.165 4.005 4.170 0.000 0.000 0.245 143 I C 2.232 178.366 176.117 0.028 0.000 1.104 143 I CA 0.865 62.175 61.300 0.017 0.000 1.397 143 I CB -0.170 37.843 38.000 0.023 0.000 1.072 143 I HN 0.141 nan 8.210 nan 0.000 0.417 144 V N 0.956 120.893 119.914 0.038 0.000 2.427 144 V HA -0.192 3.929 4.120 0.000 0.000 0.248 144 V C 1.637 177.750 176.094 0.032 0.000 1.051 144 V CA 1.513 63.840 62.300 0.046 0.000 1.048 144 V CB -0.671 31.191 31.823 0.064 0.000 0.666 144 V HN 0.460 nan 8.190 nan 0.000 0.456 145 N N 0.204 118.918 118.700 0.023 0.000 2.449 145 N HA -0.016 4.724 4.740 0.000 0.000 0.191 145 N C 0.450 175.967 175.510 0.012 0.000 1.161 145 N CA 0.154 53.213 53.050 0.015 0.000 0.863 145 N CB -0.238 38.254 38.487 0.009 0.000 0.980 145 N HN 0.450 nan 8.380 nan 0.000 0.458 146 D N 2.309 122.717 120.400 0.013 0.000 2.363 146 D HA 0.014 4.654 4.640 0.000 0.000 0.263 146 D C -1.071 175.236 176.300 0.011 0.000 1.258 146 D CA -1.545 52.461 54.000 0.011 0.000 0.907 146 D CB 1.135 41.942 40.800 0.012 0.000 1.107 146 D HN 0.142 nan 8.370 nan 0.000 0.495 147 P HA -0.010 nan 4.420 nan 0.000 0.226 147 P C 0.060 177.365 177.300 0.009 0.000 1.153 147 P CA 0.164 63.269 63.100 0.008 0.000 0.777 147 P CB 0.229 31.932 31.700 0.006 0.000 0.794 148 A N 0.045 122.870 122.820 0.009 0.000 2.316 148 A HA 0.544 4.864 4.320 0.000 0.000 0.284 148 A C 1.228 178.818 177.584 0.011 0.000 1.115 148 A CA 0.232 52.274 52.037 0.009 0.000 0.812 148 A CB -0.531 18.474 19.000 0.007 0.000 1.064 148 A HN 0.249 nan 8.150 nan 0.000 0.489 149 G N -0.168 108.638 108.800 0.010 0.000 2.246 149 G HA2 -0.151 3.809 3.960 0.000 0.000 0.273 149 G HA3 -0.151 3.809 3.960 0.000 0.000 0.273 149 G C -0.182 174.726 174.900 0.013 0.000 1.055 149 G CA 0.771 45.878 45.100 0.011 0.000 0.851 149 G HN 1.526 nan 8.290 nan 0.000 0.500 150 I N -1.099 119.478 120.570 0.013 0.000 2.882 150 I HA 0.380 4.550 4.170 0.000 0.000 0.298 150 I C 0.094 176.219 176.117 0.013 0.000 1.462 150 I CA -0.815 60.493 61.300 0.015 0.000 1.000 150 I CB 1.571 39.581 38.000 0.017 0.000 1.340 150 I HN 0.016 nan 8.210 nan 0.000 0.462 151 T N 7.115 121.677 114.554 0.013 0.000 2.829 151 T HA 0.193 4.543 4.350 0.000 0.000 0.293 151 T C -2.293 172.414 174.700 0.011 0.000 0.970 151 T CA -0.396 61.711 62.100 0.012 0.000 1.168 151 T CB -0.238 68.638 68.868 0.012 0.000 0.911 151 T HN 0.332 nan 8.240 nan 0.000 0.535 152 P HA 0.456 nan 4.420 nan 0.000 0.269 152 P C 0.051 177.356 177.300 0.008 0.000 1.209 152 P CA -0.181 62.925 63.100 0.009 0.000 0.776 152 P CB 0.880 32.584 31.700 0.007 0.000 0.876 153 G N 0.721 109.526 108.800 0.008 0.000 2.356 153 G HA2 0.270 4.230 3.960 0.000 0.000 0.294 153 G HA3 0.270 4.230 3.960 0.000 0.000 0.294 153 G C -2.104 172.800 174.900 0.007 0.000 1.423 153 G CA -0.700 44.405 45.100 0.008 0.000 0.806 153 G HN 0.546 nan 8.290 nan 0.000 0.527 154 D N -1.058 119.345 120.400 0.006 0.000 2.280 154 D HA 0.502 5.142 4.640 0.000 0.000 0.243 154 D C 0.602 176.906 176.300 0.006 0.000 1.129 154 D CA -0.289 53.714 54.000 0.005 0.000 0.848 154 D CB 0.800 41.601 40.800 0.002 0.000 1.107 154 D HN 0.364 nan 8.370 nan 0.000 0.471 155 C N 3.114 122.419 119.300 0.007 0.000 2.863 155 C HA 0.131 4.591 4.460 0.000 0.000 0.284 155 C C 2.144 177.138 174.990 0.007 0.000 1.426 155 C CA 0.018 59.042 59.018 0.010 0.000 1.782 155 C CB -1.577 26.174 27.740 0.017 0.000 2.554 155 C HN 0.783 nan 8.230 nan 0.000 0.566 156 S N 1.957 117.657 115.700 0.002 0.000 2.368 156 S HA -0.146 4.324 4.470 0.000 0.000 0.225 156 S C 2.051 176.646 174.600 -0.008 0.000 1.030 156 S CA 1.511 59.709 58.200 -0.003 0.000 0.999 156 S CB -0.394 62.803 63.200 -0.005 0.000 0.844 156 S HN 0.624 nan 8.310 nan 0.000 0.459 157 A N 1.737 124.550 122.820 -0.011 0.000 1.902 157 A HA 0.073 4.393 4.320 0.000 0.000 0.217 157 A C 2.257 179.826 177.584 -0.024 0.000 1.181 157 A CA 1.590 53.615 52.037 -0.020 0.000 0.623 157 A CB -0.918 18.070 19.000 -0.019 0.000 0.818 157 A HN 0.503 nan 8.150 nan 0.000 0.443 158 L N -0.280 120.938 121.223 -0.010 0.000 2.083 158 L HA -0.036 4.304 4.340 0.000 0.000 0.209 158 L C 2.702 179.573 176.870 0.001 0.000 1.083 158 L CA 2.007 56.847 54.840 -0.001 0.000 0.752 158 L CB -0.877 41.192 42.059 0.017 0.000 0.899 158 L HN 0.358 nan 8.230 nan 0.000 0.433 159 A N -1.793 121.031 122.820 0.006 0.000 1.933 159 A HA -0.180 4.140 4.320 0.000 0.000 0.218 159 A C 2.410 179.992 177.584 -0.004 0.000 1.175 159 A CA 1.947 53.993 52.037 0.015 0.000 0.628 159 A CB -0.795 18.212 19.000 0.012 0.000 0.814 159 A HN 0.502 nan 8.150 nan 0.000 0.444 160 S N -0.892 114.791 115.700 -0.028 0.000 2.368 160 S HA -0.140 4.330 4.470 0.000 0.000 0.224 160 S C 1.953 176.485 174.600 -0.113 0.000 1.029 160 S CA 1.219 59.388 58.200 -0.051 0.000 0.988 160 S CB -0.237 62.934 63.200 -0.049 0.000 0.838 160 S HN 0.732 nan 8.310 nan 0.000 0.462 161 E N 1.021 121.133 120.200 -0.147 0.000 2.038 161 E HA -0.158 4.192 4.350 0.000 0.000 0.195 161 E C 1.965 178.284 176.600 -0.469 0.000 1.000 161 E CA 1.250 57.459 56.400 -0.319 0.000 0.803 161 E CB -0.224 29.346 29.700 -0.217 0.000 0.750 161 E HN 0.456 nan 8.360 nan 0.000 0.448 162 I N 0.974 121.447 120.570 -0.162 0.000 2.194 162 I HA -0.312 3.858 4.170 0.000 0.000 0.246 162 I C 2.610 178.801 176.117 0.124 0.000 1.093 162 I CA 1.138 62.458 61.300 0.034 0.000 1.355 162 I CB -0.428 37.672 38.000 0.168 0.000 1.046 162 I HN 0.193 nan 8.210 nan 0.000 0.413 163 A N 0.829 123.697 122.820 0.080 0.000 1.902 163 A HA -0.230 4.090 4.320 0.000 0.000 0.217 163 A C 2.504 180.141 177.584 0.089 0.000 1.181 163 A CA 2.148 54.267 52.037 0.136 0.000 0.623 163 A CB -0.852 18.177 19.000 0.047 0.000 0.818 163 A HN 0.544 nan 8.150 nan 0.000 0.443 164 S N -1.256 114.396 115.700 -0.080 0.000 2.419 164 S HA -0.194 4.276 4.470 0.000 0.000 0.233 164 S C 1.825 176.423 174.600 -0.004 0.000 1.016 164 S CA 1.516 59.659 58.200 -0.096 0.000 0.974 164 S CB -0.721 62.352 63.200 -0.212 0.000 0.786 164 S HN 0.535 nan 8.310 nan 0.000 0.492 165 Y N 0.653 120.973 120.300 0.034 0.000 2.184 165 Y HA 0.232 4.782 4.550 0.000 0.000 0.290 165 Y C 2.098 177.970 175.900 -0.047 0.000 1.129 165 Y CA -0.276 57.797 58.100 -0.045 0.000 1.144 165 Y CB -1.239 37.137 38.460 -0.140 0.000 0.995 165 Y HN 0.231 nan 8.280 nan 0.000 0.513 166 F N 0.748 120.805 119.950 0.178 0.000 2.134 166 F HA -0.210 4.317 4.527 0.000 0.000 0.299 166 F C 2.110 177.955 175.800 0.074 0.000 1.097 166 F CA 1.633 59.695 58.000 0.104 0.000 1.264 166 F CB -0.543 38.498 39.000 0.068 0.000 1.001 166 F HN 0.050 nan 8.300 nan 0.000 0.479 167 D N -0.447 120.104 120.400 0.250 0.000 2.144 167 D HA -0.168 4.472 4.640 0.000 0.000 0.199 167 D C 2.323 178.692 176.300 0.115 0.000 0.984 167 D CA 0.915 55.002 54.000 0.146 0.000 0.834 167 D CB -0.277 40.580 40.800 0.095 0.000 0.955 167 D HN 0.069 nan 8.370 nan 0.000 0.465 168 R N 1.407 121.978 120.500 0.119 0.000 2.075 168 R HA -0.001 4.339 4.340 0.000 0.000 0.232 168 R C 1.977 178.327 176.300 0.083 0.000 1.126 168 R CA 1.720 57.877 56.100 0.094 0.000 0.963 168 R CB -0.869 29.496 30.300 0.109 0.000 0.858 168 R HN 0.045 nan 8.270 nan 0.000 0.435 169 A N -0.061 122.816 122.820 0.096 0.000 1.883 169 A HA -0.200 4.120 4.320 0.000 0.000 0.217 169 A C 2.592 180.236 177.584 0.100 0.000 1.186 169 A CA 1.777 53.865 52.037 0.085 0.000 0.624 169 A CB -1.250 17.808 19.000 0.096 0.000 0.822 169 A HN 0.553 nan 8.150 nan 0.000 0.444 170 C N -1.088 118.283 119.300 0.119 0.000 2.413 170 C HA 0.012 4.472 4.460 0.000 0.000 0.276 170 C C 3.324 178.362 174.990 0.079 0.000 1.248 170 C CA 0.899 59.977 59.018 0.101 0.000 1.742 170 C CB -1.404 26.391 27.740 0.093 0.000 2.017 170 C HN 0.705 nan 8.230 nan 0.000 0.481 171 A N 0.229 123.092 122.820 0.070 0.000 1.969 171 A HA 0.147 4.467 4.320 0.000 0.000 0.218 171 A C 2.320 179.935 177.584 0.053 0.000 1.169 171 A CA 1.809 53.879 52.037 0.055 0.000 0.635 171 A CB -0.725 18.304 19.000 0.048 0.000 0.810 171 A HN 0.575 nan 8.150 nan 0.000 0.445 172 A N -0.149 122.702 122.820 0.053 0.000 2.015 172 A HA 0.070 4.391 4.320 0.000 0.000 0.219 172 A C 2.094 179.708 177.584 0.051 0.000 1.163 172 A CA 1.822 53.882 52.037 0.037 0.000 0.646 172 A CB -0.779 18.232 19.000 0.018 0.000 0.806 172 A HN 1.141 nan 8.150 nan 0.000 0.448 173 V N -3.472 116.497 119.914 0.093 0.000 3.590 173 V HA 0.160 4.280 4.120 0.000 0.000 0.265 173 V C 1.002 177.190 176.094 0.157 0.000 1.239 173 V CA 0.464 62.865 62.300 0.168 0.000 1.117 173 V CB -0.638 31.349 31.823 0.274 0.000 0.818 173 V HN 0.243 nan 8.190 nan 0.000 0.451 174 S N 0.000 115.759 115.700 0.098 0.000 2.498 174 S HA 0.000 4.470 4.470 0.000 0.000 0.327 174 S CA 0.000 58.244 58.200 0.073 0.000 1.107 174 S CB 0.000 63.232 63.200 0.053 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517