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_B 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 0.000 176.047 176.300 -0.421 0.000 1.140 1 M CA 0.000 55.122 55.300 -0.297 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.124 0.000 1.302 2 F N 1.506 121.475 119.950 0.032 0.000 2.577 2 F HA 0.574 5.101 4.527 0.000 0.000 0.318 2 F C -0.228 175.599 175.800 0.045 0.000 1.065 2 F CA -0.372 57.652 58.000 0.040 0.000 0.929 2 F CB 1.831 40.853 39.000 0.036 0.000 1.237 2 F HN 0.629 nan 8.300 nan 0.000 0.468 3 D N 0.616 121.183 120.400 0.279 0.000 2.449 3 D HA 0.540 5.180 4.640 0.000 0.000 0.250 3 D C 0.661 177.025 176.300 0.106 0.000 1.050 3 D CA -0.645 53.455 54.000 0.168 0.000 1.024 3 D CB 1.109 42.017 40.800 0.180 0.000 1.218 3 D HN 0.515 nan 8.370 nan 0.000 0.566 4 A N -0.371 122.421 122.820 -0.046 0.000 1.948 4 A HA -0.146 4.174 4.320 0.000 0.000 0.220 4 A C 1.780 179.263 177.584 -0.169 0.000 1.177 4 A CA 1.258 53.191 52.037 -0.173 0.000 0.636 4 A CB -1.110 17.682 19.000 -0.347 0.000 0.815 4 A HN 0.540 nan 8.150 nan 0.000 0.449 5 F N 0.122 120.084 119.950 0.019 0.000 2.084 5 F HA -0.086 4.441 4.527 -0.000 0.000 0.296 5 F C 2.763 178.576 175.800 0.022 0.000 1.111 5 F CA 1.788 59.796 58.000 0.013 0.000 1.224 5 F CB -1.176 37.831 39.000 0.013 0.000 0.991 5 F HN 0.090 nan 8.300 nan 0.000 0.471 6 T N -0.404 114.316 114.554 0.277 0.000 2.915 6 T HA -0.184 4.166 4.350 0.000 0.000 0.269 6 T C 1.901 176.650 174.700 0.083 0.000 1.071 6 T CA 1.296 63.537 62.100 0.236 0.000 1.132 6 T CB -0.195 68.888 68.868 0.358 0.000 0.878 6 T HN -0.034 nan 8.240 nan 0.000 0.479 7 K N 1.429 121.806 120.400 -0.037 0.000 2.026 7 K HA -0.033 4.287 4.320 0.000 0.000 0.208 7 K C 1.996 178.446 176.600 -0.250 0.000 1.048 7 K CA 1.226 57.303 56.287 -0.349 0.000 0.929 7 K CB -0.820 31.556 32.500 -0.207 0.000 0.713 7 K HN 0.191 nan 8.250 nan 0.000 0.439 8 V N -0.017 119.836 119.914 -0.100 0.000 2.427 8 V HA -0.167 3.953 4.120 0.000 0.000 0.248 8 V C 2.271 178.342 176.094 -0.038 0.000 1.051 8 V CA 1.471 63.735 62.300 -0.061 0.000 1.048 8 V CB -0.273 31.542 31.823 -0.014 0.000 0.666 8 V HN 0.110 nan 8.190 nan 0.000 0.456 9 V N 1.188 121.102 119.914 0.000 0.000 2.358 9 V HA -0.214 3.906 4.120 0.000 0.000 0.246 9 V C 2.713 178.810 176.094 0.004 0.000 1.047 9 V CA 2.284 64.598 62.300 0.023 0.000 1.035 9 V CB -0.572 31.291 31.823 0.068 0.000 0.658 9 V HN 0.782 nan 8.190 nan 0.000 0.452 10 S N -0.455 115.224 115.700 -0.035 0.000 2.423 10 S HA -0.237 4.233 4.470 0.000 0.000 0.231 10 S C 1.826 176.391 174.600 -0.059 0.000 1.014 10 S CA 1.252 59.437 58.200 -0.026 0.000 0.965 10 S CB -0.361 62.797 63.200 -0.069 0.000 0.785 10 S HN 0.704 nan 8.310 nan 0.000 0.495 11 Q N 1.141 120.880 119.800 -0.101 0.000 2.123 11 Q HA 0.178 4.518 4.340 0.000 0.000 0.199 11 Q C 2.582 178.560 176.000 -0.036 0.000 0.966 11 Q CA 1.214 56.972 55.803 -0.075 0.000 0.845 11 Q CB -0.457 28.226 28.738 -0.091 0.000 0.907 11 Q HN 0.745 nan 8.270 nan 0.000 0.439 12 A N 1.203 124.007 122.820 -0.026 0.000 1.930 12 A HA -0.217 4.103 4.320 0.000 0.000 0.217 12 A C 1.677 179.261 177.584 -0.001 0.000 1.175 12 A CA 1.725 53.757 52.037 -0.010 0.000 0.627 12 A CB -0.462 18.536 19.000 -0.003 0.000 0.815 12 A HN 0.337 nan 8.150 nan 0.000 0.443 13 D N -0.909 119.494 120.400 0.005 0.000 2.144 13 D HA -0.105 4.535 4.640 0.000 0.000 0.200 13 D C 1.844 178.151 176.300 0.012 0.000 0.978 13 D CA 1.804 55.812 54.000 0.014 0.000 0.833 13 D CB -0.210 40.606 40.800 0.027 0.000 0.961 13 D HN 0.307 nan 8.370 nan 0.000 0.470 14 T N -0.381 114.178 114.554 0.008 0.000 2.849 14 T HA -0.116 4.234 4.350 0.000 0.000 0.270 14 T C 1.583 176.286 174.700 0.004 0.000 1.066 14 T CA 0.994 63.099 62.100 0.008 0.000 1.130 14 T CB -0.089 68.781 68.868 0.002 0.000 0.864 14 T HN 0.234 nan 8.240 nan 0.000 0.481 15 R N 0.068 120.568 120.500 0.001 0.000 2.362 15 R HA 0.301 4.641 4.340 0.000 0.000 0.227 15 R C 1.443 177.744 176.300 0.003 0.000 0.905 15 R CA 0.279 56.379 56.100 0.000 0.000 1.067 15 R CB 0.405 30.704 30.300 -0.003 0.000 1.078 15 R HN 0.334 nan 8.270 nan 0.000 0.516 16 G N 2.229 111.032 108.800 0.005 0.000 2.305 16 G HA2 -0.302 3.658 3.960 0.000 0.000 0.287 16 G HA3 -0.302 3.658 3.960 0.000 0.000 0.287 16 G C -0.352 174.551 174.900 0.005 0.000 1.036 16 G CA 0.526 45.630 45.100 0.006 0.000 0.887 16 G HN 0.416 nan 8.290 nan 0.000 0.505 17 E N -1.027 119.176 120.200 0.004 0.000 2.336 17 E HA 0.625 4.975 4.350 0.000 0.000 0.267 17 E C 0.413 177.015 176.600 0.005 0.000 0.906 17 E CA -1.070 55.332 56.400 0.003 0.000 0.781 17 E CB 1.232 30.933 29.700 0.001 0.000 1.261 17 E HN 0.276 nan 8.360 nan 0.000 0.436 18 M N 1.506 121.109 119.600 0.005 0.000 2.291 18 M HA 0.301 4.782 4.480 0.000 0.000 0.324 18 M C -0.099 176.205 176.300 0.006 0.000 1.148 18 M CA -0.607 54.697 55.300 0.006 0.000 1.104 18 M CB 0.674 33.278 32.600 0.006 0.000 1.483 18 M HN 0.259 nan 8.290 nan 0.000 0.467 19 L N 1.764 122.993 121.223 0.010 0.000 2.453 19 L HA 0.077 4.417 4.340 0.000 0.000 0.272 19 L C 0.810 177.685 176.870 0.009 0.000 1.182 19 L CA -0.236 54.610 54.840 0.011 0.000 0.858 19 L CB 0.483 42.554 42.059 0.020 0.000 1.120 19 L HN 0.854 nan 8.230 nan 0.000 0.474 20 S N 1.247 116.951 115.700 0.006 0.000 2.608 20 S HA 0.085 4.555 4.470 0.000 0.000 0.261 20 S C 1.125 175.730 174.600 0.007 0.000 1.314 20 S CA -0.411 57.791 58.200 0.005 0.000 0.992 20 S CB 1.191 64.392 63.200 0.002 0.000 0.935 20 S HN 0.645 nan 8.310 nan 0.000 0.564 21 T N 1.509 116.067 114.554 0.006 0.000 2.788 21 T HA -0.044 4.306 4.350 0.000 0.000 0.268 21 T C 2.138 176.842 174.700 0.007 0.000 1.044 21 T CA 1.461 63.565 62.100 0.007 0.000 1.139 21 T CB -0.890 67.981 68.868 0.005 0.000 0.867 21 T HN 0.795 nan 8.240 nan 0.000 0.454 22 A N 1.456 124.279 122.820 0.004 0.000 1.877 22 A HA -0.173 4.147 4.320 0.000 0.000 0.216 22 A C 2.300 179.886 177.584 0.003 0.000 1.186 22 A CA 1.552 53.590 52.037 0.002 0.000 0.620 22 A CB -0.683 18.316 19.000 -0.001 0.000 0.822 22 A HN 0.520 nan 8.150 nan 0.000 0.443 23 Q N -0.532 119.270 119.800 0.004 0.000 2.096 23 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 23 Q C 2.046 178.057 176.000 0.018 0.000 0.982 23 Q CA 1.661 57.468 55.803 0.006 0.000 0.850 23 Q CB -0.332 28.409 28.738 0.006 0.000 0.901 23 Q HN 0.751 nan 8.270 nan 0.000 0.422 24 I N 0.825 121.410 120.570 0.025 0.000 2.252 24 I HA -0.265 3.905 4.170 0.000 0.000 0.245 24 I C 1.595 177.734 176.117 0.038 0.000 1.102 24 I CA 0.922 62.246 61.300 0.040 0.000 1.385 24 I CB -0.308 37.712 38.000 0.033 0.000 1.064 24 I HN 0.177 nan 8.210 nan 0.000 0.414 25 D N 1.278 121.692 120.400 0.023 0.000 2.104 25 D HA -0.168 4.472 4.640 0.000 0.000 0.194 25 D C 2.275 178.583 176.300 0.014 0.000 0.994 25 D CA 1.630 55.641 54.000 0.018 0.000 0.830 25 D CB -0.220 40.586 40.800 0.010 0.000 0.959 25 D HN 0.336 nan 8.370 nan 0.000 0.452 26 A N 0.968 123.791 122.820 0.006 0.000 1.892 26 A HA -0.182 4.138 4.320 0.000 0.000 0.218 26 A C 2.449 180.024 177.584 -0.014 0.000 1.188 26 A CA 1.214 53.247 52.037 -0.008 0.000 0.631 26 A CB -0.949 18.042 19.000 -0.015 0.000 0.822 26 A HN 0.231 nan 8.150 nan 0.000 0.447 27 L N -0.804 120.421 121.223 0.003 0.000 2.083 27 L HA -0.153 4.187 4.340 0.000 0.000 0.209 27 L C 2.899 179.798 176.870 0.049 0.000 1.083 27 L CA 1.433 56.275 54.840 0.004 0.000 0.752 27 L CB -0.391 41.734 42.059 0.110 0.000 0.899 27 L HN 0.502 nan 8.230 nan 0.000 0.433 28 S N -0.571 115.167 115.700 0.064 0.000 2.382 28 S HA -0.257 4.213 4.470 0.000 0.000 0.228 28 S C 1.942 176.563 174.600 0.034 0.000 1.027 28 S CA 1.528 59.766 58.200 0.064 0.000 0.991 28 S CB -0.038 63.190 63.200 0.047 0.000 0.823 28 S HN 0.397 nan 8.310 nan 0.000 0.469 29 Q N 1.167 120.974 119.800 0.012 0.000 2.084 29 Q HA -0.029 4.311 4.340 0.000 0.000 0.202 29 Q C 2.090 178.083 176.000 -0.011 0.000 0.978 29 Q CA 1.992 57.794 55.803 -0.000 0.000 0.844 29 Q CB -0.507 28.226 28.738 -0.008 0.000 0.898 29 Q HN 0.706 nan 8.270 nan 0.000 0.426 30 M N -1.010 118.571 119.600 -0.033 0.000 2.117 30 M HA -0.151 4.329 4.480 0.000 0.000 0.262 30 M C 1.618 177.896 176.300 -0.036 0.000 1.065 30 M CA 1.495 56.757 55.300 -0.064 0.000 1.114 30 M CB -0.031 32.478 32.600 -0.150 0.000 1.361 30 M HN 0.171 nan 8.290 nan 0.000 0.408 31 V N 1.168 121.089 119.914 0.012 0.000 2.343 31 V HA -0.265 3.855 4.120 0.000 0.000 0.247 31 V C 2.752 178.865 176.094 0.031 0.000 1.051 31 V CA 1.962 64.299 62.300 0.061 0.000 1.036 31 V CB -1.448 30.447 31.823 0.120 0.000 0.654 31 V HN 0.684 nan 8.190 nan 0.000 0.451 32 A N -0.571 122.262 122.820 0.022 0.000 1.978 32 A HA -0.202 4.119 4.320 0.000 0.000 0.220 32 A C 2.113 179.702 177.584 0.008 0.000 1.170 32 A CA 1.666 53.712 52.037 0.015 0.000 0.636 32 A CB -0.311 18.695 19.000 0.011 0.000 0.810 32 A HN 0.568 nan 8.150 nan 0.000 0.448 33 E N 0.261 120.462 120.200 0.000 0.000 2.442 33 E HA -0.063 4.287 4.350 0.000 0.000 0.195 33 E C 2.180 178.778 176.600 -0.003 0.000 1.030 33 E CA 0.834 57.232 56.400 -0.002 0.000 0.869 33 E CB -0.318 29.377 29.700 -0.009 0.000 0.857 33 E HN 0.797 nan 8.360 nan 0.000 0.505 34 S N 1.804 117.500 115.700 -0.007 0.000 2.399 34 S HA -0.334 4.136 4.470 0.000 0.000 0.235 34 S C 1.727 176.324 174.600 -0.004 0.000 1.063 34 S CA 1.880 60.071 58.200 -0.014 0.000 1.070 34 S CB -0.840 62.356 63.200 -0.006 0.000 0.904 34 S HN 0.342 nan 8.310 nan 0.000 0.456 35 N N 1.683 120.387 118.700 0.007 0.000 2.094 35 N HA -0.137 4.603 4.740 0.000 0.000 0.191 35 N C 1.902 177.424 175.510 0.020 0.000 1.023 35 N CA 1.643 54.702 53.050 0.015 0.000 0.857 35 N CB -0.216 38.281 38.487 0.016 0.000 1.013 35 N HN 0.572 nan 8.380 nan 0.000 0.426 36 K N 0.769 121.180 120.400 0.018 0.000 2.057 36 K HA -0.123 4.197 4.320 0.000 0.000 0.206 36 K C 2.130 178.749 176.600 0.033 0.000 1.050 36 K CA 0.697 56.998 56.287 0.024 0.000 0.935 36 K CB -0.109 32.403 32.500 0.020 0.000 0.715 36 K HN 0.167 nan 8.250 nan 0.000 0.439 37 R N 1.407 121.921 120.500 0.024 0.000 2.081 37 R HA -0.105 4.235 4.340 0.000 0.000 0.235 37 R C 2.167 178.498 176.300 0.051 0.000 1.131 37 R CA 1.214 57.333 56.100 0.032 0.000 0.960 37 R CB -0.221 30.077 30.300 -0.004 0.000 0.856 37 R HN 0.134 nan 8.270 nan 0.000 0.436 38 L N 0.461 121.708 121.223 0.040 0.000 2.141 38 L HA -0.152 4.188 4.340 0.000 0.000 0.209 38 L C 1.972 178.892 176.870 0.084 0.000 1.094 38 L CA 0.932 55.818 54.840 0.077 0.000 0.763 38 L CB -0.423 41.673 42.059 0.062 0.000 0.908 38 L HN 0.247 nan 8.230 nan 0.000 0.437 39 D N 0.342 120.779 120.400 0.062 0.000 2.117 39 D HA -0.134 4.506 4.640 0.000 0.000 0.198 39 D C 2.242 178.582 176.300 0.067 0.000 0.982 39 D CA 1.478 55.512 54.000 0.058 0.000 0.828 39 D CB 0.147 40.973 40.800 0.044 0.000 0.967 39 D HN 0.285 nan 8.370 nan 0.000 0.464 40 A N 0.800 123.664 122.820 0.073 0.000 1.883 40 A HA -0.164 4.156 4.320 0.000 0.000 0.217 40 A C 2.580 180.223 177.584 0.099 0.000 1.186 40 A CA 1.360 53.448 52.037 0.086 0.000 0.624 40 A CB -0.842 18.216 19.000 0.096 0.000 0.822 40 A HN 0.144 nan 8.150 nan 0.000 0.444 41 V N 0.931 120.914 119.914 0.115 0.000 2.295 41 V HA -0.306 3.814 4.120 0.000 0.000 0.246 41 V C 2.450 178.602 176.094 0.095 0.000 1.049 41 V CA 2.289 64.667 62.300 0.129 0.000 1.024 41 V CB -0.992 30.959 31.823 0.213 0.000 0.648 41 V HN 0.809 nan 8.190 nan 0.000 0.447 42 N N -0.266 118.488 118.700 0.090 0.000 2.166 42 N HA -0.195 4.545 4.740 0.000 0.000 0.186 42 N C 2.116 177.657 175.510 0.051 0.000 1.019 42 N CA 1.165 54.254 53.050 0.065 0.000 0.856 42 N CB 0.022 38.547 38.487 0.062 0.000 0.993 42 N HN 0.428 nan 8.380 nan 0.000 0.426 43 R N 0.303 120.837 120.500 0.056 0.000 2.075 43 R HA 0.017 4.357 4.340 0.000 0.000 0.232 43 R C 2.318 178.648 176.300 0.049 0.000 1.126 43 R CA 1.028 57.157 56.100 0.048 0.000 0.963 43 R CB -0.113 30.216 30.300 0.048 0.000 0.858 43 R HN 0.314 nan 8.270 nan 0.000 0.435 44 I N -0.081 120.528 120.570 0.064 0.000 2.252 44 I HA -0.218 3.952 4.170 0.000 0.000 0.245 44 I C 1.998 178.142 176.117 0.044 0.000 1.102 44 I CA 1.222 62.565 61.300 0.071 0.000 1.385 44 I CB -0.352 37.712 38.000 0.107 0.000 1.064 44 I HN 0.160 nan 8.210 nan 0.000 0.414 45 T N 0.054 114.627 114.554 0.032 0.000 2.746 45 T HA -0.131 4.219 4.350 0.000 0.000 0.267 45 T C 2.002 176.708 174.700 0.010 0.000 1.039 45 T CA 1.698 63.803 62.100 0.009 0.000 1.142 45 T CB -0.161 68.711 68.868 0.006 0.000 0.866 45 T HN 0.253 nan 8.240 nan 0.000 0.444 46 S N 1.602 117.313 115.700 0.018 0.000 2.507 46 S HA 0.007 4.477 4.470 0.000 0.000 0.235 46 S C 1.226 175.834 174.600 0.014 0.000 0.988 46 S CA 0.663 58.872 58.200 0.015 0.000 0.944 46 S CB -0.222 62.990 63.200 0.019 0.000 0.762 46 S HN 0.531 nan 8.310 nan 0.000 0.526 47 N N 0.175 118.885 118.700 0.017 0.000 2.238 47 N HA 0.410 5.150 4.740 0.000 0.000 0.235 47 N C 1.156 176.675 175.510 0.015 0.000 1.209 47 N CA 0.311 53.371 53.050 0.015 0.000 0.879 47 N CB 0.387 38.885 38.487 0.018 0.000 1.136 47 N HN 0.234 nan 8.380 nan 0.000 0.517 48 A N 0.274 123.101 122.820 0.012 0.000 1.873 48 A HA -0.186 4.134 4.320 0.000 0.000 0.218 48 A C 2.200 179.789 177.584 0.008 0.000 1.193 48 A CA 1.879 53.922 52.037 0.010 0.000 0.629 48 A CB -0.720 18.276 19.000 -0.007 0.000 0.826 48 A HN 0.266 nan 8.150 nan 0.000 0.447 49 S N -0.571 115.133 115.700 0.005 0.000 2.370 49 S HA -0.152 4.318 4.470 0.000 0.000 0.226 49 S C 2.063 176.668 174.600 0.008 0.000 1.033 49 S CA 1.874 60.079 58.200 0.007 0.000 1.011 49 S CB -0.639 62.565 63.200 0.007 0.000 0.852 49 S HN 0.724 nan 8.310 nan 0.000 0.457 50 T N 2.549 117.107 114.554 0.006 0.000 2.708 50 T HA 0.028 4.378 4.350 0.000 0.000 0.266 50 T C 1.765 176.464 174.700 -0.002 0.000 1.037 50 T CA 1.132 63.234 62.100 0.003 0.000 1.146 50 T CB -0.426 68.444 68.868 0.003 0.000 0.865 50 T HN 0.302 nan 8.240 nan 0.000 0.435 51 I N 0.762 121.333 120.570 0.002 0.000 2.208 51 I HA -0.169 4.001 4.170 0.000 0.000 0.245 51 I C 2.446 178.559 176.117 -0.007 0.000 1.097 51 I CA 1.013 62.312 61.300 -0.002 0.000 1.363 51 I CB -0.409 37.602 38.000 0.020 0.000 1.051 51 I HN 0.105 nan 8.210 nan 0.000 0.413 52 V N 0.680 120.596 119.914 0.003 0.000 2.283 52 V HA -0.237 3.883 4.120 0.000 0.000 0.243 52 V C 2.629 178.714 176.094 -0.014 0.000 1.039 52 V CA 2.149 64.448 62.300 -0.000 0.000 1.016 52 V CB -0.700 31.132 31.823 0.014 0.000 0.650 52 V HN 0.585 nan 8.190 nan 0.000 0.449 53 S N 0.381 116.080 115.700 -0.000 0.000 2.383 53 S HA -0.232 4.238 4.470 0.000 0.000 0.227 53 S C 1.679 176.272 174.600 -0.013 0.000 1.026 53 S CA 1.986 60.191 58.200 0.007 0.000 0.981 53 S CB -0.901 62.311 63.200 0.020 0.000 0.818 53 S HN 0.720 nan 8.310 nan 0.000 0.472 54 N N 1.892 120.578 118.700 -0.022 0.000 2.216 54 N HA 0.109 4.849 4.740 0.000 0.000 0.183 54 N C 2.035 177.504 175.510 -0.068 0.000 1.017 54 N CA 0.879 53.909 53.050 -0.033 0.000 0.861 54 N CB -0.333 38.137 38.487 -0.028 0.000 0.986 54 N HN 0.581 nan 8.380 nan 0.000 0.428 55 A N 1.188 123.959 122.820 -0.083 0.000 1.929 55 A HA 0.089 4.409 4.320 0.000 0.000 0.216 55 A C 2.301 179.756 177.584 -0.215 0.000 1.176 55 A CA 1.416 53.381 52.037 -0.121 0.000 0.628 55 A CB -0.624 18.318 19.000 -0.096 0.000 0.816 55 A HN 0.324 nan 8.150 nan 0.000 0.444 56 A N 0.053 122.730 122.820 -0.239 0.000 1.877 56 A HA -0.157 4.163 4.320 0.000 0.000 0.216 56 A C 2.244 179.429 177.584 -0.664 0.000 1.186 56 A CA 1.781 53.514 52.037 -0.507 0.000 0.620 56 A CB -0.534 18.326 19.000 -0.233 0.000 0.822 56 A HN 0.556 nan 8.150 nan 0.000 0.443 57 R N -0.417 119.960 120.500 -0.205 0.000 2.083 57 R HA -0.140 4.200 4.340 0.000 0.000 0.237 57 R C 2.458 178.715 176.300 -0.072 0.000 1.137 57 R CA 1.955 58.044 56.100 -0.019 0.000 0.951 57 R CB -0.425 29.896 30.300 0.035 0.000 0.851 57 R HN 0.480 nan 8.270 nan 0.000 0.434 58 S N 0.206 115.835 115.700 -0.118 0.000 2.368 58 S HA -0.140 4.330 4.470 0.000 0.000 0.225 58 S C 1.887 176.411 174.600 -0.127 0.000 1.030 58 S CA 1.255 59.400 58.200 -0.092 0.000 0.999 58 S CB -0.323 62.824 63.200 -0.089 0.000 0.844 58 S HN 0.390 nan 8.310 nan 0.000 0.459 59 L N 0.843 121.908 121.223 -0.263 0.000 2.012 59 L HA 0.028 4.368 4.340 0.000 0.000 0.210 59 L C 1.852 178.634 176.870 -0.146 0.000 1.073 59 L CA 2.070 56.745 54.840 -0.276 0.000 0.748 59 L CB -1.052 40.728 42.059 -0.464 0.000 0.891 59 L HN 0.340 nan 8.230 nan 0.000 0.431 60 F N 0.072 120.021 119.950 -0.001 0.000 2.293 60 F HA 0.004 4.531 4.527 -0.000 0.000 0.300 60 F C 2.516 178.317 175.800 0.002 0.000 1.086 60 F CA 0.693 58.695 58.000 0.003 0.000 1.375 60 F CB -1.692 37.314 39.000 0.009 0.000 1.045 60 F HN 0.217 nan 8.300 nan 0.000 0.516 61 A N -0.414 122.489 122.820 0.138 0.000 1.929 61 A HA -0.153 4.167 4.320 0.000 0.000 0.216 61 A C 2.178 179.791 177.584 0.049 0.000 1.176 61 A CA 1.493 53.579 52.037 0.081 0.000 0.628 61 A CB -0.657 18.370 19.000 0.045 0.000 0.816 61 A HN 0.391 nan 8.150 nan 0.000 0.444 62 E N -0.677 119.539 120.200 0.027 0.000 2.299 62 E HA -0.020 4.330 4.350 0.000 0.000 0.193 62 E C 0.279 176.894 176.600 0.026 0.000 0.998 62 E CA 0.340 56.748 56.400 0.013 0.000 0.851 62 E CB 0.097 29.791 29.700 -0.010 0.000 0.795 62 E HN 0.665 nan 8.360 nan 0.000 0.492 63 Q N 0.374 120.206 119.800 0.052 0.000 3.075 63 Q HA 0.153 4.493 4.340 0.000 0.000 0.318 63 Q C -2.147 173.908 176.000 0.093 0.000 0.907 63 Q CA -1.507 54.333 55.803 0.061 0.000 0.882 63 Q CB 1.519 30.291 28.738 0.057 0.000 1.386 63 Q HN 0.174 nan 8.270 nan 0.000 0.408 64 P HA -0.296 nan 4.420 nan 0.000 0.218 64 P C 1.243 178.566 177.300 0.038 0.000 1.146 64 P CA 1.419 64.556 63.100 0.061 0.000 0.820 64 P CB 0.266 31.987 31.700 0.036 0.000 0.778 65 Q N 0.085 119.903 119.800 0.031 0.000 2.291 65 Q HA -0.116 4.224 4.340 0.000 0.000 0.206 65 Q C 2.136 178.148 176.000 0.020 0.000 0.976 65 Q CA 1.134 56.944 55.803 0.012 0.000 0.875 65 Q CB -1.294 27.450 28.738 0.010 0.000 0.927 65 Q HN 0.330 nan 8.270 nan 0.000 0.450 66 L N 0.889 122.145 121.223 0.056 0.000 2.093 66 L HA -0.039 4.301 4.340 0.000 0.000 0.208 66 L C 2.396 179.266 176.870 0.001 0.000 1.085 66 L CA 1.174 56.054 54.840 0.067 0.000 0.755 66 L CB -0.353 41.818 42.059 0.187 0.000 0.904 66 L HN 0.286 nan 8.230 nan 0.000 0.435 67 I N -3.356 117.190 120.570 -0.041 0.000 4.018 67 I HA 0.344 4.515 4.170 0.000 0.000 0.337 67 I C 0.918 177.029 176.117 -0.010 0.000 1.327 67 I CA -0.487 60.765 61.300 -0.081 0.000 1.100 67 I CB -0.102 37.769 38.000 -0.214 0.000 1.025 67 I HN -0.061 nan 8.210 nan 0.000 0.396 68 A N 2.326 125.119 122.820 -0.046 0.000 2.388 68 A HA 0.548 4.868 4.320 0.000 0.000 0.257 68 A C -2.358 175.056 177.584 -0.283 0.000 1.095 68 A CA -1.269 50.696 52.037 -0.120 0.000 0.791 68 A CB -0.443 18.504 19.000 -0.089 0.000 1.029 68 A HN 0.093 nan 8.150 nan 0.000 0.489 69 P HA 0.144 nan 4.420 nan 0.000 0.261 69 P C 1.095 178.068 177.300 -0.545 0.000 1.165 69 P CA 2.292 64.692 63.100 -1.168 0.000 0.759 69 P CB 0.468 31.667 31.700 -0.835 0.000 0.772 70 G N 1.801 110.372 108.800 -0.383 0.000 2.234 70 G HA2 -0.164 3.796 3.960 0.000 0.000 0.235 70 G HA3 -0.164 3.796 3.960 0.000 0.000 0.235 70 G C 0.683 175.585 174.900 0.004 0.000 0.997 70 G CA -0.163 44.888 45.100 -0.082 0.000 0.623 70 G HN 0.879 nan 8.290 nan 0.000 0.514 76 Y N 2.759 122.997 120.300 -0.103 0.000 2.304 76 Y HA 0.458 5.008 4.550 -0.000 0.000 0.327 76 Y C 0.733 176.594 175.900 -0.066 0.000 1.209 76 Y CA 1.222 59.264 58.100 -0.096 0.000 1.299 76 Y CB 0.611 39.031 38.460 -0.068 0.000 1.249 76 Y HN 1.349 nan 8.280 nan 0.000 0.519 77 T N 1.198 115.127 114.554 -1.042 0.000 0.541 77 T HA -0.167 4.183 4.350 0.000 0.000 0.774 77 T C 0.438 174.930 174.700 -0.348 0.000 0.992 77 T CA 0.028 61.680 62.100 -0.746 0.000 4.077 77 T CB -1.654 66.909 68.868 -0.509 0.000 2.303 77 T HN 0.790 nan 8.240 nan 0.000 0.398 78 S N 1.478 117.029 115.700 -0.248 0.000 2.370 78 S HA -0.173 4.297 4.470 0.000 0.000 0.226 78 S C 2.015 176.554 174.600 -0.102 0.000 1.033 78 S CA 1.562 59.675 58.200 -0.144 0.000 1.011 78 S CB -0.414 62.724 63.200 -0.104 0.000 0.852 78 S HN 0.811 nan 8.310 nan 0.000 0.457 79 R N 1.062 121.503 120.500 -0.098 0.000 2.091 79 R HA -0.036 4.304 4.340 0.000 0.000 0.238 79 R C 2.405 178.681 176.300 -0.041 0.000 1.136 79 R CA 1.238 57.304 56.100 -0.057 0.000 0.959 79 R CB -0.079 30.191 30.300 -0.050 0.000 0.856 79 R HN 0.310 nan 8.270 nan 0.000 0.437 80 R N -0.370 120.093 120.500 -0.061 0.000 2.115 80 R HA -0.095 4.245 4.340 0.000 0.000 0.226 80 R C 2.237 178.528 176.300 -0.015 0.000 1.100 80 R CA 1.256 57.341 56.100 -0.025 0.000 0.980 80 R CB -0.297 29.987 30.300 -0.027 0.000 0.875 80 R HN 0.221 nan 8.270 nan 0.000 0.445 81 M N 1.160 120.726 119.600 -0.057 0.000 2.086 81 M HA -0.062 4.418 4.480 0.000 0.000 0.261 81 M C 2.144 178.459 176.300 0.025 0.000 1.067 81 M CA 1.781 57.055 55.300 -0.043 0.000 1.116 81 M CB -0.478 32.057 32.600 -0.108 0.000 1.348 81 M HN 0.088 nan 8.290 nan 0.000 0.407 82 A N -0.136 122.688 122.820 0.007 0.000 1.908 82 A HA 0.018 4.338 4.320 0.000 0.000 0.218 82 A C 2.405 180.016 177.584 0.045 0.000 1.181 82 A CA 2.298 54.350 52.037 0.025 0.000 0.627 82 A CB -1.515 17.489 19.000 0.007 0.000 0.818 82 A HN 0.688 nan 8.150 nan 0.000 0.445 83 A N -1.176 121.670 122.820 0.044 0.000 1.902 83 A HA -0.203 4.117 4.320 0.000 0.000 0.217 83 A C 2.414 180.055 177.584 0.095 0.000 1.181 83 A CA 1.692 53.768 52.037 0.064 0.000 0.623 83 A CB -1.420 17.617 19.000 0.063 0.000 0.818 83 A HN 0.824 nan 8.150 nan 0.000 0.443 84 C N -0.414 118.949 119.300 0.105 0.000 2.432 84 C HA -0.041 4.420 4.460 0.000 0.000 0.277 84 C C 2.618 177.689 174.990 0.135 0.000 1.249 84 C CA 1.203 60.304 59.018 0.138 0.000 1.725 84 C CB -1.558 26.299 27.740 0.194 0.000 2.028 84 C HN 0.584 nan 8.230 nan 0.000 0.477 85 L N 0.427 121.730 121.223 0.133 0.000 2.131 85 L HA -0.107 4.233 4.340 0.000 0.000 0.210 85 L C 2.964 179.880 176.870 0.076 0.000 1.092 85 L CA 1.712 56.615 54.840 0.106 0.000 0.759 85 L CB -0.837 41.283 42.059 0.101 0.000 0.903 85 L HN 0.414 nan 8.230 nan 0.000 0.435 86 R N 0.474 121.018 120.500 0.074 0.000 2.070 86 R HA -0.193 4.147 4.340 0.000 0.000 0.233 86 R C 1.833 178.178 176.300 0.075 0.000 1.137 86 R CA 2.107 58.244 56.100 0.062 0.000 0.945 86 R CB -0.157 30.179 30.300 0.059 0.000 0.845 86 R HN 0.263 nan 8.270 nan 0.000 0.430 87 D N 0.060 120.522 120.400 0.103 0.000 2.149 87 D HA -0.180 4.460 4.640 0.000 0.000 0.198 87 D C 1.915 178.282 176.300 0.112 0.000 0.990 87 D CA 1.169 55.248 54.000 0.131 0.000 0.839 87 D CB -0.047 40.877 40.800 0.206 0.000 0.948 87 D HN 0.237 nan 8.370 nan 0.000 0.460 88 M N 0.041 119.694 119.600 0.088 0.000 2.086 88 M HA -0.116 4.364 4.480 0.000 0.000 0.261 88 M C 2.187 178.521 176.300 0.057 0.000 1.067 88 M CA 1.168 56.509 55.300 0.068 0.000 1.116 88 M CB -0.851 31.773 32.600 0.041 0.000 1.348 88 M HN 0.113 nan 8.290 nan 0.000 0.407 89 E N 0.664 120.889 120.200 0.041 0.000 2.072 89 E HA -0.137 4.213 4.350 0.000 0.000 0.191 89 E C 2.018 178.611 176.600 -0.012 0.000 0.985 89 E CA 0.902 57.309 56.400 0.011 0.000 0.801 89 E CB 0.052 29.754 29.700 0.005 0.000 0.750 89 E HN 0.451 nan 8.360 nan 0.000 0.452 90 I N 0.770 121.356 120.570 0.028 0.000 2.142 90 I HA -0.292 3.878 4.170 0.000 0.000 0.240 90 I C 2.388 178.565 176.117 0.100 0.000 1.078 90 I CA 1.080 62.414 61.300 0.057 0.000 1.343 90 I CB -0.281 37.798 38.000 0.131 0.000 1.046 90 I HN 0.204 nan 8.210 nan 0.000 0.405 91 I N 0.225 120.858 120.570 0.106 0.000 2.286 91 I HA -0.297 3.873 4.170 0.000 0.000 0.248 91 I C 2.520 178.645 176.117 0.012 0.000 1.115 91 I CA 1.152 62.510 61.300 0.096 0.000 1.392 91 I CB -0.265 37.797 38.000 0.103 0.000 1.065 91 I HN 0.254 nan 8.210 nan 0.000 0.418 92 L N 1.090 122.315 121.223 0.003 0.000 2.056 92 L HA -0.181 4.159 4.340 0.000 0.000 0.207 92 L C 2.638 179.400 176.870 -0.180 0.000 1.078 92 L CA 1.715 56.536 54.840 -0.032 0.000 0.749 92 L CB -0.664 41.421 42.059 0.043 0.000 0.901 92 L HN 0.089 nan 8.230 nan 0.000 0.433 93 R N -1.811 118.534 120.500 -0.259 0.000 2.083 93 R HA -0.249 4.091 4.340 0.000 0.000 0.237 93 R C 2.284 178.033 176.300 -0.917 0.000 1.137 93 R CA 2.181 57.938 56.100 -0.572 0.000 0.951 93 R CB -0.640 29.285 30.300 -0.626 0.000 0.851 93 R HN 0.402 nan 8.270 nan 0.000 0.434 94 Y N -0.169 119.800 120.300 -0.553 0.000 2.333 94 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 94 Y C 2.231 177.950 175.900 -0.301 0.000 1.144 94 Y CA 1.143 58.996 58.100 -0.411 0.000 1.228 94 Y CB -0.102 38.259 38.460 -0.165 0.000 0.985 94 Y HN -0.072 nan 8.280 nan 0.000 0.542 95 V N -0.376 119.410 119.914 -0.214 0.000 2.307 95 V HA -0.302 3.818 4.120 0.000 0.000 0.245 95 V C 2.461 178.394 176.094 -0.269 0.000 1.045 95 V CA 2.414 64.519 62.300 -0.326 0.000 1.024 95 V CB -1.193 30.247 31.823 -0.638 0.000 0.651 95 V HN 0.612 nan 8.190 nan 0.000 0.449 96 T N -2.521 111.896 114.554 -0.228 0.000 2.881 96 T HA -0.230 4.120 4.350 0.000 0.000 0.270 96 T C 1.844 176.562 174.700 0.030 0.000 1.068 96 T CA 1.472 63.516 62.100 -0.093 0.000 1.131 96 T CB -0.501 68.313 68.868 -0.090 0.000 0.871 96 T HN 0.388 nan 8.240 nan 0.000 0.479 97 Y N 2.198 122.421 120.300 -0.129 0.000 2.145 97 Y HA 0.249 4.799 4.550 -0.000 0.000 0.286 97 Y C 3.108 178.969 175.900 -0.064 0.000 1.145 97 Y CA -0.039 58.003 58.100 -0.096 0.000 1.148 97 Y CB -1.456 36.937 38.460 -0.112 0.000 0.981 97 Y HN 0.362 nan 8.280 nan 0.000 0.507 98 A N -0.395 122.387 122.820 -0.064 0.000 1.933 98 A HA -0.123 4.197 4.320 0.000 0.000 0.218 98 A C 2.497 179.837 177.584 -0.407 0.000 1.175 98 A CA 1.911 53.701 52.037 -0.411 0.000 0.628 98 A CB -1.131 17.266 19.000 -1.006 0.000 0.814 98 A HN 0.237 nan 8.150 nan 0.000 0.444 99 V N -1.328 118.447 119.914 -0.231 0.000 2.358 99 V HA -0.224 3.896 4.120 0.000 0.000 0.246 99 V C 2.257 178.420 176.094 0.116 0.000 1.047 99 V CA 2.019 64.348 62.300 0.048 0.000 1.035 99 V CB -0.957 30.940 31.823 0.123 0.000 0.658 99 V HN 0.641 nan 8.190 nan 0.000 0.452 100 F N 1.532 121.481 119.950 -0.002 0.000 2.102 100 F HA -0.116 4.411 4.527 0.000 0.000 0.298 100 F C 2.263 178.072 175.800 0.015 0.000 1.105 100 F CA 1.630 59.644 58.000 0.023 0.000 1.239 100 F CB -0.345 38.679 39.000 0.041 0.000 0.991 100 F HN 0.070 nan 8.300 nan 0.000 0.474 101 A N -0.197 122.742 122.820 0.199 0.000 2.016 101 A HA 0.237 4.557 4.320 0.000 0.000 0.217 101 A C 1.894 179.474 177.584 -0.006 0.000 1.162 101 A CA 1.007 53.098 52.037 0.089 0.000 0.662 101 A CB -1.414 17.668 19.000 0.137 0.000 0.812 101 A HN 1.079 nan 8.150 nan 0.000 0.450 102 G N -1.044 107.761 108.800 0.009 0.000 2.160 102 G HA2 -0.169 3.791 3.960 0.000 0.000 0.244 102 G HA3 -0.169 3.791 3.960 0.000 0.000 0.244 102 G C -0.260 174.695 174.900 0.091 0.000 1.022 102 G CA 0.613 45.735 45.100 0.037 0.000 0.741 102 G HN 0.845 nan 8.290 nan 0.000 0.508 103 D N -2.054 118.404 120.400 0.097 0.000 2.886 103 D HA 0.666 5.307 4.640 0.000 0.000 0.216 103 D C 0.772 177.120 176.300 0.081 0.000 1.256 103 D CA 0.412 54.496 54.000 0.140 0.000 0.844 103 D CB 0.709 41.585 40.800 0.128 0.000 1.669 103 D HN 0.529 nan 8.370 nan 0.000 0.513 104 A N 1.831 124.779 122.820 0.213 0.000 2.206 104 A HA 0.040 4.360 4.320 0.000 0.000 0.211 104 A C 1.955 179.594 177.584 0.092 0.000 1.158 104 A CA 1.261 53.385 52.037 0.144 0.000 0.761 104 A CB -0.640 18.575 19.000 0.359 0.000 0.801 104 A HN 0.587 nan 8.150 nan 0.000 0.473 105 S N -0.031 115.746 115.700 0.128 0.000 2.372 105 S HA -0.229 4.241 4.470 0.000 0.000 0.227 105 S C 1.833 176.472 174.600 0.064 0.000 1.044 105 S CA 1.584 59.858 58.200 0.125 0.000 1.050 105 S CB -1.281 62.050 63.200 0.219 0.000 0.901 105 S HN 0.656 nan 8.310 nan 0.000 0.447 106 V N 1.671 121.626 119.914 0.068 0.000 2.287 106 V HA -0.130 3.990 4.120 0.000 0.000 0.248 106 V C 2.408 178.558 176.094 0.094 0.000 1.053 106 V CA 2.194 64.552 62.300 0.097 0.000 1.027 106 V CB -0.695 31.221 31.823 0.155 0.000 0.646 106 V HN 0.566 nan 8.190 nan 0.000 0.447 107 L N 0.428 121.697 121.223 0.077 0.000 1.989 107 L HA -0.140 4.200 4.340 0.000 0.000 0.211 107 L C 2.542 179.364 176.870 -0.080 0.000 1.071 107 L CA 2.333 57.176 54.840 0.006 0.000 0.749 107 L CB -1.040 41.016 42.059 -0.006 0.000 0.890 107 L HN 0.364 nan 8.230 nan 0.000 0.431 108 E N 0.162 120.351 120.200 -0.019 0.000 2.031 108 E HA -0.205 4.145 4.350 0.000 0.000 0.193 108 E C 1.939 178.504 176.600 -0.059 0.000 0.994 108 E CA 1.682 58.070 56.400 -0.021 0.000 0.800 108 E CB -0.513 29.203 29.700 0.028 0.000 0.752 108 E HN 0.617 nan 8.360 nan 0.000 0.447 109 D N 0.327 120.698 120.400 -0.049 0.000 2.084 109 D HA -0.101 4.539 4.640 0.000 0.000 0.196 109 D C 2.017 178.249 176.300 -0.114 0.000 0.985 109 D CA 0.981 54.943 54.000 -0.063 0.000 0.826 109 D CB -0.298 40.476 40.800 -0.043 0.000 0.978 109 D HN 0.136 nan 8.370 nan 0.000 0.456 110 R N -0.635 119.768 120.500 -0.163 0.000 2.246 110 R HA 0.140 4.480 4.340 0.000 0.000 0.199 110 R C 1.845 177.843 176.300 -0.503 0.000 0.984 110 R CA 0.194 56.148 56.100 -0.244 0.000 1.015 110 R CB 0.131 30.365 30.300 -0.110 0.000 0.930 110 R HN 0.225 nan 8.270 nan 0.000 0.475 111 C N -0.566 118.380 119.300 -0.590 0.000 2.403 111 C HA 0.262 4.722 4.460 0.000 0.000 0.380 111 C C 2.184 177.006 174.990 -0.281 0.000 1.490 111 C CA -0.219 58.436 59.018 -0.605 0.000 2.457 111 C CB -0.471 26.744 27.740 -0.875 0.000 2.341 111 C HN 0.325 nan 8.230 nan 0.000 0.626 112 L N 1.445 122.552 121.223 -0.194 0.000 2.109 112 L HA 0.023 4.363 4.340 0.000 0.000 0.207 112 L C 1.185 178.003 176.870 -0.087 0.000 1.086 112 L CA 0.897 55.677 54.840 -0.100 0.000 0.760 112 L CB -1.053 40.978 42.059 -0.046 0.000 0.910 112 L HN 0.515 nan 8.230 nan 0.000 0.437 113 N N 1.099 119.745 118.700 -0.090 0.000 2.332 113 N HA -0.087 4.653 4.740 0.000 0.000 0.274 113 N C 0.992 176.457 175.510 -0.074 0.000 1.351 113 N CA 0.640 53.650 53.050 -0.067 0.000 0.875 113 N CB 0.210 38.658 38.487 -0.065 0.000 1.140 113 N HN 0.424 nan 8.380 nan 0.000 0.489 114 G N 2.955 111.721 108.800 -0.056 0.000 2.153 114 G HA2 -0.273 3.687 3.960 0.000 0.000 0.252 114 G HA3 -0.273 3.687 3.960 0.000 0.000 0.252 114 G C 0.643 175.486 174.900 -0.096 0.000 0.994 114 G CA 0.309 45.372 45.100 -0.061 0.000 0.698 114 G HN 0.583 nan 8.290 nan 0.000 0.521 115 L N 0.529 121.684 121.223 -0.113 0.000 2.179 115 L HA 0.291 4.631 4.340 0.000 0.000 0.208 115 L C 2.630 179.395 176.870 -0.174 0.000 1.096 115 L CA 2.519 57.234 54.840 -0.207 0.000 0.779 115 L CB -0.505 41.443 42.059 -0.184 0.000 0.922 115 L HN 0.426 nan 8.230 nan 0.000 0.443 116 R N -0.464 120.021 120.500 -0.025 0.000 2.081 116 R HA -0.202 4.138 4.340 0.000 0.000 0.235 116 R C 1.926 178.253 176.300 0.044 0.000 1.131 116 R CA 1.784 57.924 56.100 0.067 0.000 0.960 116 R CB -0.098 30.238 30.300 0.060 0.000 0.856 116 R HN 0.320 nan 8.270 nan 0.000 0.436 117 E N -0.126 120.071 120.200 -0.004 0.000 2.110 117 E HA -0.112 4.238 4.350 0.000 0.000 0.193 117 E C 1.947 178.537 176.600 -0.018 0.000 0.988 117 E CA 1.949 58.346 56.400 -0.004 0.000 0.804 117 E CB -0.374 29.315 29.700 -0.017 0.000 0.745 117 E HN 0.351 nan 8.360 nan 0.000 0.458 118 T N 0.168 114.670 114.554 -0.086 0.000 2.708 118 T HA -0.153 4.197 4.350 0.000 0.000 0.266 118 T C 1.354 176.026 174.700 -0.047 0.000 1.037 118 T CA 1.301 63.326 62.100 -0.124 0.000 1.146 118 T CB -0.448 68.260 68.868 -0.267 0.000 0.865 118 T HN 0.153 nan 8.240 nan 0.000 0.435 119 Y N 0.685 120.992 120.300 0.011 0.000 2.293 119 Y HA 0.056 4.606 4.550 0.000 0.000 0.291 119 Y C 2.128 178.038 175.900 0.016 0.000 1.137 119 Y CA -0.240 57.870 58.100 0.017 0.000 1.202 119 Y CB -0.802 37.669 38.460 0.020 0.000 0.990 119 Y HN 0.094 nan 8.280 nan 0.000 0.537 120 L N -0.146 121.178 121.223 0.168 0.000 2.056 120 L HA -0.090 4.250 4.340 0.000 0.000 0.207 120 L C 2.353 179.267 176.870 0.072 0.000 1.078 120 L CA 1.952 56.852 54.840 0.100 0.000 0.749 120 L CB -1.302 40.799 42.059 0.070 0.000 0.901 120 L HN 0.137 nan 8.230 nan 0.000 0.433 121 A N -1.241 121.614 122.820 0.057 0.000 2.015 121 A HA -0.088 4.232 4.320 0.000 0.000 0.219 121 A C 2.174 179.787 177.584 0.049 0.000 1.163 121 A CA 1.404 53.465 52.037 0.040 0.000 0.646 121 A CB -0.556 18.456 19.000 0.020 0.000 0.806 121 A HN 0.470 nan 8.150 nan 0.000 0.448 122 L N -1.747 119.521 121.223 0.075 0.000 2.375 122 L HA 0.202 4.542 4.340 0.000 0.000 0.215 122 L C 1.713 178.631 176.870 0.081 0.000 1.108 122 L CA 0.629 55.519 54.840 0.083 0.000 0.830 122 L CB -0.195 41.939 42.059 0.124 0.000 0.959 122 L HN 0.542 nan 8.230 nan 0.000 0.457 123 G N 0.215 109.065 108.800 0.084 0.000 2.132 123 G HA2 -0.234 3.726 3.960 0.000 0.000 0.234 123 G HA3 -0.234 3.726 3.960 0.000 0.000 0.234 123 G C 0.234 175.170 174.900 0.060 0.000 0.989 123 G CA 0.142 45.280 45.100 0.063 0.000 0.676 123 G HN 0.232 nan 8.290 nan 0.000 0.522 124 T N 3.366 117.973 114.554 0.088 0.000 2.794 124 T HA 0.494 4.844 4.350 0.000 0.000 0.296 124 T C -1.744 172.922 174.700 -0.056 0.000 0.949 124 T CA -0.510 61.603 62.100 0.021 0.000 1.101 124 T CB 1.799 70.700 68.868 0.056 0.000 0.905 124 T HN 0.219 nan 8.240 nan 0.000 0.516 125 P HA 0.119 nan 4.420 nan 0.000 0.268 125 P C 1.085 178.289 177.300 -0.160 0.000 1.282 125 P CA -0.085 62.969 63.100 -0.076 0.000 0.880 125 P CB 0.532 32.206 31.700 -0.044 0.000 0.971 126 G N 3.237 111.968 108.800 -0.114 0.000 2.418 126 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 126 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 126 G C 1.748 176.601 174.900 -0.078 0.000 1.158 126 G CA 0.733 45.762 45.100 -0.118 0.000 0.771 126 G HN 0.501 nan 8.290 nan 0.000 0.545 127 S N 0.354 116.031 115.700 -0.039 0.000 2.383 127 S HA -0.127 4.343 4.470 0.000 0.000 0.229 127 S C 2.638 177.217 174.600 -0.036 0.000 1.030 127 S CA 1.976 60.162 58.200 -0.022 0.000 1.002 127 S CB -0.321 62.873 63.200 -0.011 0.000 0.829 127 S HN 0.327 nan 8.310 nan 0.000 0.467 128 S N 0.404 116.071 115.700 -0.054 0.000 2.406 128 S HA 0.006 4.476 4.470 0.000 0.000 0.228 128 S C 1.840 176.395 174.600 -0.074 0.000 1.020 128 S CA 1.002 59.172 58.200 -0.050 0.000 0.965 128 S CB -0.241 62.939 63.200 -0.033 0.000 0.798 128 S HN 0.424 nan 8.310 nan 0.000 0.488 129 V N 2.170 122.008 119.914 -0.127 0.000 2.343 129 V HA -0.185 3.935 4.120 0.000 0.000 0.247 129 V C 2.671 178.740 176.094 -0.041 0.000 1.051 129 V CA 1.697 63.918 62.300 -0.131 0.000 1.036 129 V CB -1.200 30.459 31.823 -0.274 0.000 0.654 129 V HN 0.537 nan 8.190 nan 0.000 0.451 130 A N -0.261 122.547 122.820 -0.021 0.000 1.933 130 A HA -0.144 4.176 4.320 0.000 0.000 0.218 130 A C 2.394 179.979 177.584 0.001 0.000 1.175 130 A CA 1.932 53.978 52.037 0.015 0.000 0.628 130 A CB -0.616 18.396 19.000 0.020 0.000 0.814 130 A HN 0.340 nan 8.150 nan 0.000 0.444 131 V N -0.145 119.756 119.914 -0.022 0.000 2.295 131 V HA -0.190 3.930 4.120 0.000 0.000 0.246 131 V C 2.817 178.880 176.094 -0.051 0.000 1.049 131 V CA 2.015 64.294 62.300 -0.035 0.000 1.024 131 V CB -1.384 30.415 31.823 -0.041 0.000 0.648 131 V HN 0.606 nan 8.190 nan 0.000 0.447 132 G N -0.442 108.321 108.800 -0.062 0.000 2.422 132 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 132 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 132 G C 1.653 176.533 174.900 -0.034 0.000 1.146 132 G CA 1.192 46.243 45.100 -0.082 0.000 0.769 132 G HN 0.389 nan 8.290 nan 0.000 0.547 133 V N 1.461 121.386 119.914 0.018 0.000 2.358 133 V HA -0.037 4.083 4.120 0.000 0.000 0.246 133 V C 3.132 179.253 176.094 0.045 0.000 1.047 133 V CA 1.907 64.263 62.300 0.093 0.000 1.035 133 V CB -0.964 30.947 31.823 0.147 0.000 0.658 133 V HN 0.428 nan 8.190 nan 0.000 0.452 134 G N -0.211 108.590 108.800 0.002 0.000 2.418 134 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 134 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 134 G C 1.669 176.497 174.900 -0.121 0.000 1.158 134 G CA 0.876 45.946 45.100 -0.050 0.000 0.771 134 G HN 0.473 nan 8.290 nan 0.000 0.545 135 K N -0.386 119.953 120.400 -0.102 0.000 2.057 135 K HA 0.079 4.399 4.320 0.000 0.000 0.207 135 K C 2.646 179.150 176.600 -0.159 0.000 1.049 135 K CA 1.124 57.340 56.287 -0.119 0.000 0.931 135 K CB -0.221 32.217 32.500 -0.103 0.000 0.714 135 K HN 0.267 nan 8.250 nan 0.000 0.440 136 M N 0.840 120.349 119.600 -0.151 0.000 2.159 136 M HA -0.190 4.290 4.480 0.000 0.000 0.263 136 M C 2.327 178.332 176.300 -0.493 0.000 1.063 136 M CA 1.450 56.647 55.300 -0.172 0.000 1.110 136 M CB -0.240 32.370 32.600 0.016 0.000 1.374 136 M HN 0.096 nan 8.290 nan 0.000 0.411 137 K N 0.821 120.749 120.400 -0.787 0.000 2.009 137 K HA -0.241 4.079 4.320 0.000 0.000 0.210 137 K C 1.823 178.061 176.600 -0.603 0.000 1.049 137 K CA 1.866 57.373 56.287 -1.300 0.000 0.929 137 K CB -0.137 31.894 32.500 -0.782 0.000 0.714 137 K HN 0.299 nan 8.250 nan 0.000 0.440 138 E N -0.256 119.740 120.200 -0.340 0.000 2.038 138 E HA -0.218 4.132 4.350 0.000 0.000 0.195 138 E C 1.825 178.326 176.600 -0.166 0.000 1.000 138 E CA 1.319 57.601 56.400 -0.198 0.000 0.803 138 E CB -0.176 29.442 29.700 -0.137 0.000 0.750 138 E HN 0.475 nan 8.360 nan 0.000 0.448 139 A N 0.860 123.581 122.820 -0.164 0.000 1.930 139 A HA -0.068 4.252 4.320 0.000 0.000 0.217 139 A C 2.323 179.853 177.584 -0.090 0.000 1.175 139 A CA 1.690 53.664 52.037 -0.106 0.000 0.627 139 A CB -0.647 18.302 19.000 -0.086 0.000 0.815 139 A HN 0.407 nan 8.150 nan 0.000 0.443 140 A N -0.164 122.572 122.820 -0.140 0.000 1.873 140 A HA -0.015 4.305 4.320 0.000 0.000 0.215 140 A C 2.152 179.729 177.584 -0.013 0.000 1.186 140 A CA 1.441 53.452 52.037 -0.042 0.000 0.616 140 A CB -0.625 18.376 19.000 0.001 0.000 0.823 140 A HN 0.453 nan 8.150 nan 0.000 0.442 141 L N -0.738 120.442 121.223 -0.071 0.000 2.083 141 L HA -0.196 4.144 4.340 0.000 0.000 0.209 141 L C 3.081 179.943 176.870 -0.014 0.000 1.083 141 L CA 0.973 55.801 54.840 -0.019 0.000 0.752 141 L CB -0.512 41.519 42.059 -0.047 0.000 0.899 141 L HN 0.457 nan 8.230 nan 0.000 0.433 142 A N 0.323 123.123 122.820 -0.033 0.000 1.877 142 A HA -0.181 4.139 4.320 0.000 0.000 0.216 142 A C 2.214 179.795 177.584 -0.005 0.000 1.186 142 A CA 1.468 53.493 52.037 -0.021 0.000 0.620 142 A CB -0.625 18.357 19.000 -0.031 0.000 0.822 142 A HN 0.330 nan 8.150 nan 0.000 0.443 143 I N -0.535 120.034 120.570 -0.002 0.000 2.208 143 I HA -0.224 3.946 4.170 0.000 0.000 0.245 143 I C 2.334 178.465 176.117 0.023 0.000 1.097 143 I CA 1.161 62.468 61.300 0.012 0.000 1.363 143 I CB -0.238 37.772 38.000 0.018 0.000 1.051 143 I HN 0.159 nan 8.210 nan 0.000 0.413 144 V N 0.946 120.880 119.914 0.034 0.000 2.427 144 V HA -0.224 3.896 4.120 0.000 0.000 0.248 144 V C 1.753 177.866 176.094 0.032 0.000 1.051 144 V CA 1.670 63.996 62.300 0.044 0.000 1.048 144 V CB -0.642 31.221 31.823 0.066 0.000 0.666 144 V HN 0.466 nan 8.190 nan 0.000 0.456 145 N N -0.184 118.529 118.700 0.021 0.000 2.398 145 N HA -0.014 4.726 4.740 0.000 0.000 0.188 145 N C 0.478 175.994 175.510 0.010 0.000 1.122 145 N CA 0.161 53.220 53.050 0.014 0.000 0.866 145 N CB -0.122 38.370 38.487 0.008 0.000 0.970 145 N HN 0.431 nan 8.380 nan 0.000 0.462 146 D N 2.192 122.599 120.400 0.011 0.000 2.358 146 D HA 0.035 4.676 4.640 0.000 0.000 0.258 146 D C -1.190 175.116 176.300 0.010 0.000 1.223 146 D CA -1.657 52.348 54.000 0.008 0.000 0.886 146 D CB 1.281 42.086 40.800 0.008 0.000 1.120 146 D HN 0.125 nan 8.370 nan 0.000 0.482 147 P HA -0.014 nan 4.420 nan 0.000 0.230 147 P C 0.042 177.347 177.300 0.008 0.000 1.158 147 P CA 0.086 63.191 63.100 0.008 0.000 0.769 147 P CB 0.145 31.849 31.700 0.006 0.000 0.807 148 A N 0.540 123.365 122.820 0.008 0.000 2.450 148 A HA 0.466 4.786 4.320 0.000 0.000 0.255 148 A C 1.378 178.968 177.584 0.010 0.000 1.096 148 A CA 0.419 52.460 52.037 0.008 0.000 0.778 148 A CB -0.984 18.020 19.000 0.007 0.000 1.031 148 A HN 0.296 nan 8.150 nan 0.000 0.494 149 G N 0.679 109.485 108.800 0.010 0.000 2.273 149 G HA2 -0.169 3.791 3.960 0.000 0.000 0.280 149 G HA3 -0.169 3.791 3.960 0.000 0.000 0.280 149 G C -0.140 174.767 174.900 0.013 0.000 1.047 149 G CA 0.790 45.896 45.100 0.011 0.000 0.869 149 G HN 1.572 nan 8.290 nan 0.000 0.502 150 I N -0.700 119.877 120.570 0.013 0.000 2.787 150 I HA 0.344 4.514 4.170 0.000 0.000 0.294 150 I C 0.218 176.343 176.117 0.013 0.000 1.365 150 I CA -0.759 60.550 61.300 0.014 0.000 1.029 150 I CB 1.547 39.557 38.000 0.017 0.000 1.313 150 I HN 0.024 nan 8.210 nan 0.000 0.431 151 T N 7.525 122.086 114.554 0.013 0.000 2.831 151 T HA 0.140 4.490 4.350 0.000 0.000 0.291 151 T C -2.328 172.378 174.700 0.011 0.000 0.981 151 T CA -0.206 61.900 62.100 0.011 0.000 1.174 151 T CB -0.232 68.643 68.868 0.011 0.000 0.929 151 T HN 0.318 nan 8.240 nan 0.000 0.532 152 P HA 0.448 nan 4.420 nan 0.000 0.266 152 P C 0.258 177.563 177.300 0.008 0.000 1.195 152 P CA 0.150 63.255 63.100 0.008 0.000 0.768 152 P CB 0.541 32.245 31.700 0.006 0.000 0.838 153 G N 0.868 109.673 108.800 0.008 0.000 2.356 153 G HA2 0.347 4.307 3.960 0.000 0.000 0.294 153 G HA3 0.347 4.307 3.960 0.000 0.000 0.294 153 G C -2.037 172.868 174.900 0.008 0.000 1.423 153 G CA -0.662 44.443 45.100 0.008 0.000 0.806 153 G HN 0.491 nan 8.290 nan 0.000 0.527 154 D N -0.964 119.440 120.400 0.007 0.000 2.313 154 D HA 0.498 5.138 4.640 0.000 0.000 0.239 154 D C 0.664 176.969 176.300 0.008 0.000 1.142 154 D CA -0.315 53.689 54.000 0.006 0.000 0.847 154 D CB 0.784 41.586 40.800 0.003 0.000 1.082 154 D HN 0.365 nan 8.370 nan 0.000 0.480 155 C N 3.049 122.355 119.300 0.010 0.000 2.994 155 C HA 0.190 4.650 4.460 0.000 0.000 0.284 155 C C 2.244 177.241 174.990 0.013 0.000 1.404 155 C CA -0.234 58.793 59.018 0.014 0.000 1.775 155 C CB -1.502 26.250 27.740 0.021 0.000 2.458 155 C HN 0.808 nan 8.230 nan 0.000 0.593 156 S N 2.472 118.176 115.700 0.007 0.000 2.369 156 S HA -0.236 4.234 4.470 0.000 0.000 0.225 156 S C 2.165 176.766 174.600 0.001 0.000 1.043 156 S CA 2.330 60.532 58.200 0.003 0.000 1.074 156 S CB -0.229 62.971 63.200 -0.001 0.000 0.962 156 S HN 0.678 nan 8.310 nan 0.000 0.433 157 A N 1.366 124.185 122.820 -0.002 0.000 1.865 157 A HA -0.047 4.273 4.320 0.000 0.000 0.217 157 A C 2.263 179.845 177.584 -0.004 0.000 1.191 157 A CA 1.866 53.898 52.037 -0.008 0.000 0.623 157 A CB -1.135 17.858 19.000 -0.010 0.000 0.826 157 A HN 0.622 nan 8.150 nan 0.000 0.444 158 L N -0.232 120.997 121.223 0.009 0.000 2.079 158 L HA -0.114 4.226 4.340 0.000 0.000 0.210 158 L C 2.664 179.557 176.870 0.038 0.000 1.081 158 L CA 2.202 57.059 54.840 0.027 0.000 0.752 158 L CB -0.731 41.350 42.059 0.038 0.000 0.896 158 L HN 0.368 nan 8.230 nan 0.000 0.433 159 A N -1.752 121.087 122.820 0.032 0.000 1.933 159 A HA -0.185 4.135 4.320 0.000 0.000 0.218 159 A C 2.415 180.015 177.584 0.027 0.000 1.175 159 A CA 1.954 54.015 52.037 0.040 0.000 0.628 159 A CB -0.875 18.140 19.000 0.026 0.000 0.814 159 A HN 0.514 nan 8.150 nan 0.000 0.444 160 S N -0.937 114.762 115.700 -0.002 0.000 2.368 160 S HA -0.147 4.323 4.470 0.000 0.000 0.224 160 S C 1.967 176.525 174.600 -0.070 0.000 1.029 160 S CA 1.278 59.462 58.200 -0.026 0.000 0.988 160 S CB -0.224 62.956 63.200 -0.034 0.000 0.838 160 S HN 0.738 nan 8.310 nan 0.000 0.462 161 E N 0.877 121.025 120.200 -0.086 0.000 2.051 161 E HA -0.133 4.217 4.350 0.000 0.000 0.192 161 E C 1.941 178.372 176.600 -0.281 0.000 0.991 161 E CA 1.084 57.355 56.400 -0.216 0.000 0.799 161 E CB -0.171 29.470 29.700 -0.098 0.000 0.748 161 E HN 0.470 nan 8.360 nan 0.000 0.449 162 I N 0.952 121.533 120.570 0.019 0.000 2.226 162 I HA -0.274 3.896 4.170 0.000 0.000 0.245 162 I C 2.602 178.873 176.117 0.257 0.000 1.100 162 I CA 1.012 62.445 61.300 0.221 0.000 1.374 162 I CB -0.372 37.790 38.000 0.270 0.000 1.057 162 I HN 0.177 nan 8.210 nan 0.000 0.413 163 A N 0.919 123.835 122.820 0.160 0.000 1.902 163 A HA -0.237 4.083 4.320 0.000 0.000 0.217 163 A C 2.510 180.160 177.584 0.111 0.000 1.181 163 A CA 2.234 54.377 52.037 0.176 0.000 0.623 163 A CB -0.890 18.148 19.000 0.064 0.000 0.818 163 A HN 0.540 nan 8.150 nan 0.000 0.443 164 S N -1.204 114.454 115.700 -0.069 0.000 2.399 164 S HA -0.205 4.265 4.470 0.000 0.000 0.231 164 S C 1.822 176.372 174.600 -0.083 0.000 1.022 164 S CA 1.546 59.666 58.200 -0.134 0.000 0.983 164 S CB -0.768 62.264 63.200 -0.280 0.000 0.803 164 S HN 0.549 nan 8.310 nan 0.000 0.480 165 Y N 0.643 120.970 120.300 0.045 0.000 2.220 165 Y HA 0.220 4.770 4.550 0.000 0.000 0.291 165 Y C 2.098 177.971 175.900 -0.044 0.000 1.129 165 Y CA -0.087 57.993 58.100 -0.032 0.000 1.161 165 Y CB -1.090 37.303 38.460 -0.113 0.000 0.997 165 Y HN 0.219 nan 8.280 nan 0.000 0.522 166 F N 0.671 120.725 119.950 0.173 0.000 2.134 166 F HA -0.207 4.320 4.527 0.000 0.000 0.299 166 F C 2.053 177.895 175.800 0.070 0.000 1.097 166 F CA 1.569 59.631 58.000 0.102 0.000 1.264 166 F CB -0.488 38.553 39.000 0.068 0.000 1.001 166 F HN 0.050 nan 8.300 nan 0.000 0.479 167 D N -0.266 120.274 120.400 0.233 0.000 2.117 167 D HA -0.127 4.513 4.640 0.000 0.000 0.197 167 D C 2.359 178.722 176.300 0.105 0.000 0.987 167 D CA 1.027 55.107 54.000 0.132 0.000 0.829 167 D CB -0.371 40.476 40.800 0.078 0.000 0.961 167 D HN 0.237 nan 8.370 nan 0.000 0.460 168 R N 0.674 121.237 120.500 0.104 0.000 2.105 168 R HA -0.072 4.268 4.340 0.000 0.000 0.239 168 R C 2.275 178.626 176.300 0.086 0.000 1.135 168 R CA 1.254 57.407 56.100 0.089 0.000 0.967 168 R CB -0.214 30.153 30.300 0.112 0.000 0.861 168 R HN 0.103 nan 8.270 nan 0.000 0.442 169 A N 0.556 123.436 122.820 0.101 0.000 1.873 169 A HA -0.172 4.148 4.320 0.000 0.000 0.215 169 A C 2.396 180.042 177.584 0.102 0.000 1.186 169 A CA 1.407 53.500 52.037 0.094 0.000 0.616 169 A CB -0.850 18.212 19.000 0.104 0.000 0.823 169 A HN 0.450 nan 8.150 nan 0.000 0.442 170 C N -0.871 118.496 119.300 0.113 0.000 2.413 170 C HA 0.007 4.467 4.460 0.000 0.000 0.276 170 C C 3.301 178.334 174.990 0.071 0.000 1.248 170 C CA 0.891 59.963 59.018 0.090 0.000 1.742 170 C CB -1.388 26.401 27.740 0.082 0.000 2.017 170 C HN 0.693 nan 8.230 nan 0.000 0.481 171 A N 0.250 123.109 122.820 0.066 0.000 1.969 171 A HA 0.146 4.466 4.320 0.000 0.000 0.218 171 A C 2.309 179.926 177.584 0.054 0.000 1.169 171 A CA 1.796 53.864 52.037 0.052 0.000 0.635 171 A CB -0.673 18.355 19.000 0.046 0.000 0.810 171 A HN 0.581 nan 8.150 nan 0.000 0.445 172 A N -0.225 122.632 122.820 0.061 0.000 2.015 172 A HA 0.094 4.414 4.320 0.000 0.000 0.219 172 A C 2.111 179.742 177.584 0.079 0.000 1.163 172 A CA 1.862 53.933 52.037 0.057 0.000 0.646 172 A CB -0.697 18.330 19.000 0.045 0.000 0.806 172 A HN 1.101 nan 8.150 nan 0.000 0.448 173 V N -3.994 115.983 119.914 0.106 0.000 3.263 173 V HA 0.182 4.302 4.120 0.000 0.000 0.248 173 V C 1.097 177.255 176.094 0.106 0.000 1.145 173 V CA 0.580 62.974 62.300 0.158 0.000 1.107 173 V CB -0.491 31.461 31.823 0.216 0.000 0.797 173 V HN 0.223 nan 8.190 nan 0.000 0.467 174 S N 0.000 115.741 115.700 0.068 0.000 2.498 174 S HA 0.000 4.470 4.470 0.000 0.000 0.327 174 S CA 0.000 58.227 58.200 0.044 0.000 1.107 174 S CB 0.000 63.219 63.200 0.032 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517