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 3h47_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIVQNXXXQM VHQCISPRTL NAWVKVVEEK AFSPEVIPMF SALSCGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHXXX IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE LDIRQGPKEP FRDYVDRFYK TLRAEXXXXX XXXXXXXTLL VQNANPDCKT DATA SEQUENCE ILKALGPGAT LEEMMTACQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.201 177.300 -0.165 0.000 1.155 1 P CA 0.000 63.008 63.100 -0.153 0.000 0.800 1 P CB 0.000 31.614 31.700 -0.143 0.000 0.726 2 I N 1.243 121.772 120.570 -0.069 0.000 2.354 2 I HA 0.600 4.770 4.170 0.000 0.000 0.292 2 I C 0.301 176.387 176.117 -0.051 0.000 0.989 2 I CA -0.666 60.612 61.300 -0.037 0.000 1.188 2 I CB 1.193 39.200 38.000 0.013 0.000 1.342 2 I HN 0.400 nan 8.210 nan 0.000 0.457 3 V N 3.539 123.422 119.914 -0.051 0.000 3.182 3 V HA 0.551 4.671 4.120 0.000 0.000 0.308 3 V C -0.573 175.502 176.094 -0.031 0.000 1.240 3 V CA -1.110 61.164 62.300 -0.045 0.000 1.063 3 V CB 1.845 33.634 31.823 -0.057 0.000 1.076 3 V HN 0.692 nan 8.190 nan 0.000 0.446 4 Q N 2.241 122.025 119.800 -0.027 0.000 2.299 4 Q HA 0.413 4.753 4.340 0.000 0.000 0.246 4 Q C -0.596 175.393 176.000 -0.020 0.000 0.935 4 Q CA -0.385 55.406 55.803 -0.020 0.000 0.887 4 Q CB 0.977 29.704 28.738 -0.018 0.000 1.223 4 Q HN 0.921 nan 8.270 nan 0.000 0.439 10 M N 2.522 122.120 119.600 -0.004 0.000 2.188 10 M HA 0.595 5.076 4.480 0.000 0.000 0.354 10 M C 0.330 176.634 176.300 0.007 0.000 1.342 10 M CA -0.479 54.820 55.300 -0.001 0.000 1.117 10 M CB -0.099 32.503 32.600 0.004 0.000 1.670 10 M HN 1.266 nan 8.290 nan 0.000 0.466 11 V N 0.550 120.468 119.914 0.008 0.000 3.078 11 V HA 0.517 4.637 4.120 0.000 0.000 0.311 11 V C -0.323 175.796 176.094 0.040 0.000 1.138 11 V CA -1.053 61.264 62.300 0.027 0.000 1.007 11 V CB 2.117 33.950 31.823 0.018 0.000 1.045 11 V HN 0.872 nan 8.190 nan 0.000 0.432 12 H N 2.347 121.405 119.070 -0.021 0.000 2.683 12 H HA 0.430 4.988 4.556 0.003 0.000 0.339 12 H C -0.856 174.460 175.328 -0.020 0.000 1.081 12 H CA 0.260 56.295 56.048 -0.021 0.000 1.432 12 H CB 1.254 31.002 29.762 -0.023 0.000 1.462 12 H HN 0.814 nan 8.280 nan 0.000 0.557 13 Q N 3.700 123.141 119.800 -0.598 0.000 2.353 13 Q HA 0.254 4.594 4.340 0.000 0.000 0.268 13 Q C -0.517 175.134 176.000 -0.581 0.000 1.045 13 Q CA -0.865 54.690 55.803 -0.414 0.000 0.811 13 Q CB 2.392 30.998 28.738 -0.220 0.000 1.305 13 Q HN 0.661 nan 8.270 nan 0.000 0.447 14 C N 2.359 121.511 119.300 -0.247 0.000 2.634 14 C HA 0.080 4.540 4.460 0.000 0.000 0.417 14 C C 1.094 176.019 174.990 -0.108 0.000 1.334 14 C CA -0.266 58.692 59.018 -0.099 0.000 1.829 14 C CB -0.756 26.986 27.740 0.003 0.000 2.665 14 C HN 0.756 nan 8.230 nan 0.000 0.614 15 I N 3.891 124.424 120.570 -0.061 0.000 2.710 15 I HA 0.126 4.297 4.170 0.000 0.000 0.286 15 I C 0.836 176.938 176.117 -0.025 0.000 1.181 15 I CA 0.478 61.750 61.300 -0.048 0.000 1.430 15 I CB 0.706 38.695 38.000 -0.018 0.000 1.367 15 I HN 0.879 nan 8.210 nan 0.000 0.577 16 S N 6.769 122.453 115.700 -0.028 0.000 2.586 16 S HA 0.417 4.887 4.470 0.000 0.000 0.274 16 S C -1.825 172.778 174.600 0.005 0.000 1.281 16 S CA -1.090 57.102 58.200 -0.014 0.000 1.035 16 S CB 1.351 64.539 63.200 -0.020 0.000 0.962 16 S HN 0.519 nan 8.310 nan 0.000 0.512 17 P HA -0.089 nan 4.420 nan 0.000 0.216 17 P C 1.492 178.806 177.300 0.023 0.000 1.150 17 P CA 1.147 64.259 63.100 0.019 0.000 0.837 17 P CB 0.070 31.779 31.700 0.014 0.000 0.786 18 R N -1.066 119.442 120.500 0.014 0.000 2.073 18 R HA -0.073 4.268 4.340 0.000 0.000 0.234 18 R C 2.184 178.501 176.300 0.029 0.000 1.134 18 R CA 1.870 57.980 56.100 0.017 0.000 0.952 18 R CB -1.505 28.799 30.300 0.006 0.000 0.850 18 R HN 0.214 nan 8.270 nan 0.000 0.433 19 T N 1.920 116.487 114.554 0.021 0.000 2.708 19 T HA -0.087 4.263 4.350 0.000 0.000 0.266 19 T C 1.991 176.740 174.700 0.081 0.000 1.037 19 T CA 1.064 63.181 62.100 0.029 0.000 1.146 19 T CB -0.197 68.664 68.868 -0.012 0.000 0.865 19 T HN 0.107 nan 8.240 nan 0.000 0.435 20 L N 1.085 122.353 121.223 0.075 0.000 2.012 20 L HA -0.158 4.182 4.340 0.000 0.000 0.210 20 L C 2.604 179.551 176.870 0.129 0.000 1.073 20 L CA 1.442 56.350 54.840 0.115 0.000 0.748 20 L CB -0.552 41.555 42.059 0.080 0.000 0.891 20 L HN 0.259 nan 8.230 nan 0.000 0.431 21 N N -0.172 118.576 118.700 0.081 0.000 2.142 21 N HA -0.137 4.604 4.740 0.000 0.000 0.186 21 N C 1.789 177.337 175.510 0.064 0.000 1.023 21 N CA 1.306 54.391 53.050 0.058 0.000 0.852 21 N CB -0.059 38.449 38.487 0.034 0.000 0.998 21 N HN 0.278 nan 8.380 nan 0.000 0.424 22 A N 0.495 123.367 122.820 0.086 0.000 1.892 22 A HA -0.200 4.121 4.320 0.000 0.000 0.218 22 A C 2.172 179.850 177.584 0.157 0.000 1.188 22 A CA 1.486 53.581 52.037 0.097 0.000 0.631 22 A CB -1.453 17.605 19.000 0.096 0.000 0.822 22 A HN 0.725 nan 8.150 nan 0.000 0.447 23 W N 0.466 121.772 121.300 0.010 0.000 2.378 23 W HA -0.158 4.498 4.660 -0.007 0.000 0.313 23 W C 1.834 178.366 176.519 0.022 0.000 1.197 23 W CA 1.832 59.196 57.345 0.031 0.000 1.304 23 W CB -0.270 29.226 29.460 0.060 0.000 1.148 23 W HN 0.185 nan 8.180 nan 0.000 0.494 24 V N 2.058 121.903 119.914 -0.116 0.000 2.332 24 V HA -0.338 3.782 4.120 0.000 0.000 0.248 24 V C 2.567 178.516 176.094 -0.243 0.000 1.055 24 V CA 2.072 64.225 62.300 -0.246 0.000 1.038 24 V CB -0.779 31.007 31.823 -0.063 0.000 0.651 24 V HN 0.074 nan 8.190 nan 0.000 0.450 25 K N 0.220 120.537 120.400 -0.137 0.000 2.057 25 K HA -0.083 4.237 4.320 0.000 0.000 0.206 25 K C 2.210 178.717 176.600 -0.156 0.000 1.050 25 K CA 1.656 57.876 56.287 -0.112 0.000 0.935 25 K CB -1.062 31.409 32.500 -0.049 0.000 0.715 25 K HN 0.589 nan 8.250 nan 0.000 0.439 26 V N -0.978 118.830 119.914 -0.177 0.000 2.407 26 V HA -0.174 3.946 4.120 0.000 0.000 0.248 26 V C 2.301 178.195 176.094 -0.333 0.000 1.055 26 V CA 1.494 63.682 62.300 -0.187 0.000 1.049 26 V CB -1.080 30.693 31.823 -0.082 0.000 0.662 26 V HN -0.073 nan 8.190 nan 0.000 0.455 27 V N 0.690 120.263 119.914 -0.568 0.000 2.358 27 V HA -0.206 3.914 4.120 0.000 0.000 0.246 27 V C 2.771 178.671 176.094 -0.324 0.000 1.047 27 V CA 2.344 64.271 62.300 -0.622 0.000 1.035 27 V CB -0.861 30.463 31.823 -0.832 0.000 0.658 27 V HN 0.598 nan 8.190 nan 0.000 0.452 28 E N 0.017 120.081 120.200 -0.226 0.000 2.077 28 E HA -0.251 4.100 4.350 0.000 0.000 0.193 28 E C 2.182 178.733 176.600 -0.082 0.000 0.989 28 E CA 1.615 57.951 56.400 -0.108 0.000 0.800 28 E CB -0.081 29.561 29.700 -0.095 0.000 0.746 28 E HN 0.701 nan 8.360 nan 0.000 0.452 29 E N -0.248 119.888 120.200 -0.106 0.000 2.250 29 E HA -0.002 4.349 4.350 0.000 0.000 0.192 29 E C 1.469 178.027 176.600 -0.070 0.000 0.986 29 E CA 0.480 56.837 56.400 -0.071 0.000 0.849 29 E CB 0.414 30.077 29.700 -0.061 0.000 0.797 29 E HN -0.068 nan 8.360 nan 0.000 0.482 30 K N -0.526 119.805 120.400 -0.115 0.000 2.440 30 K HA 0.324 4.644 4.320 0.000 0.000 0.207 30 K C 0.674 177.187 176.600 -0.145 0.000 1.112 30 K CA 0.523 56.748 56.287 -0.102 0.000 1.036 30 K CB 1.295 33.739 32.500 -0.093 0.000 0.935 30 K HN 0.084 nan 8.250 nan 0.000 0.564 31 A N 1.497 124.171 122.820 -0.242 0.000 5.391 31 A HA -0.295 4.025 4.320 0.000 0.000 0.315 31 A C 0.291 177.480 177.584 -0.658 0.000 1.874 31 A CA 1.661 53.443 52.037 -0.425 0.000 0.714 31 A CB -1.696 17.261 19.000 -0.071 0.000 1.335 31 A HN 0.233 nan 8.150 nan 0.000 0.382 32 F N 1.172 121.054 119.950 -0.113 0.000 2.923 32 F HA 0.493 5.022 4.527 0.004 0.000 0.314 32 F C 1.269 177.055 175.800 -0.024 0.000 1.196 32 F CA 0.570 58.518 58.000 -0.087 0.000 1.320 32 F CB 0.583 39.501 39.000 -0.136 0.000 0.953 32 F HN 0.493 nan 8.300 nan 0.000 0.505 33 S N 1.682 117.426 115.700 0.073 0.000 2.563 33 S HA 0.050 4.520 4.470 0.000 0.000 0.284 33 S C -1.161 173.478 174.600 0.065 0.000 1.331 33 S CA -0.967 57.270 58.200 0.063 0.000 1.047 33 S CB 0.910 64.127 63.200 0.027 0.000 0.859 33 S HN 0.051 nan 8.310 nan 0.000 0.514 34 P HA -0.129 nan 4.420 nan 0.000 0.218 34 P C 1.243 178.580 177.300 0.061 0.000 1.148 34 P CA 0.909 64.044 63.100 0.058 0.000 0.822 34 P CB -0.050 31.676 31.700 0.042 0.000 0.784 35 E N -0.056 120.175 120.200 0.052 0.000 2.478 35 E HA -0.061 4.289 4.350 0.000 0.000 0.198 35 E C 1.497 178.145 176.600 0.079 0.000 1.046 35 E CA 0.722 57.155 56.400 0.055 0.000 0.870 35 E CB -1.072 28.652 29.700 0.040 0.000 0.818 35 E HN 0.105 nan 8.360 nan 0.000 0.527 36 V N 1.315 121.280 119.914 0.085 0.000 2.667 36 V HA -0.194 3.926 4.120 0.000 0.000 0.252 36 V C 2.319 178.558 176.094 0.242 0.000 1.065 36 V CA 0.930 63.312 62.300 0.138 0.000 1.083 36 V CB -0.424 31.426 31.823 0.046 0.000 0.692 36 V HN 0.227 nan 8.190 nan 0.000 0.468 37 I N 0.411 121.087 120.570 0.177 0.000 2.202 37 I HA -0.073 4.098 4.170 0.000 0.000 0.242 37 I C 0.140 176.365 176.117 0.179 0.000 1.091 37 I CA 1.338 62.748 61.300 0.183 0.000 1.368 37 I CB -2.775 35.294 38.000 0.114 0.000 1.058 37 I HN 0.331 nan 8.210 nan 0.000 0.410 38 P HA -0.153 nan 4.420 nan 0.000 0.218 38 P C 2.029 179.376 177.300 0.079 0.000 1.148 38 P CA 1.290 64.438 63.100 0.079 0.000 0.822 38 P CB -0.082 31.652 31.700 0.056 0.000 0.784 39 M N -1.460 118.217 119.600 0.128 0.000 2.132 39 M HA -0.098 4.382 4.480 0.000 0.000 0.263 39 M C 1.904 178.282 176.300 0.130 0.000 1.065 39 M CA 1.689 57.073 55.300 0.139 0.000 1.122 39 M CB -1.345 31.373 32.600 0.196 0.000 1.365 39 M HN -0.181 nan 8.290 nan 0.000 0.411 40 F N -0.368 119.599 119.950 0.028 0.000 2.095 40 F HA -0.197 4.330 4.527 0.001 0.000 0.298 40 F C 2.563 178.206 175.800 -0.262 0.000 1.104 40 F CA 2.067 59.893 58.000 -0.290 0.000 1.232 40 F CB -1.026 37.734 39.000 -0.399 0.000 0.987 40 F HN 0.276 nan 8.300 nan 0.000 0.475 41 S N -0.111 115.499 115.700 -0.150 0.000 2.368 41 S HA -0.156 4.314 4.470 0.000 0.000 0.225 41 S C 2.254 176.699 174.600 -0.257 0.000 1.030 41 S CA 1.233 59.294 58.200 -0.230 0.000 0.999 41 S CB -0.801 62.371 63.200 -0.045 0.000 0.844 41 S HN 0.536 nan 8.310 nan 0.000 0.459 42 A N 1.219 123.942 122.820 -0.162 0.000 1.897 42 A HA 0.152 4.472 4.320 0.000 0.000 0.215 42 A C 2.147 179.626 177.584 -0.175 0.000 1.181 42 A CA 1.143 53.101 52.037 -0.131 0.000 0.620 42 A CB -0.722 18.240 19.000 -0.062 0.000 0.821 42 A HN 0.562 nan 8.150 nan 0.000 0.443 43 L N 0.638 121.735 121.223 -0.209 0.000 2.275 43 L HA -0.108 4.233 4.340 0.000 0.000 0.215 43 L C 2.079 178.748 176.870 -0.335 0.000 1.119 43 L CA 1.334 56.045 54.840 -0.216 0.000 0.790 43 L CB -0.269 41.700 42.059 -0.149 0.000 0.919 43 L HN 0.549 nan 8.230 nan 0.000 0.443 44 S N -1.953 113.438 115.700 -0.514 0.000 2.622 44 S HA 0.035 4.505 4.470 0.000 0.000 0.236 44 S C 0.564 174.965 174.600 -0.331 0.000 0.956 44 S CA -0.780 57.105 58.200 -0.525 0.000 0.971 44 S CB -0.836 61.831 63.200 -0.888 0.000 0.782 44 S HN 0.340 nan 8.310 nan 0.000 0.468 45 C N 2.494 121.649 119.300 -0.242 0.000 2.592 45 C HA 0.475 4.935 4.460 0.000 0.000 0.408 45 C C 1.931 176.837 174.990 -0.141 0.000 1.436 45 C CA 1.282 60.201 59.018 -0.165 0.000 1.595 45 C CB -1.646 26.019 27.740 -0.124 0.000 2.487 45 C HN 1.295 nan 8.230 nan 0.000 0.610 46 G N 4.464 113.192 108.800 -0.120 0.000 2.148 46 G HA2 -0.021 3.939 3.960 0.000 0.000 0.254 46 G HA3 -0.021 3.939 3.960 0.000 0.000 0.254 46 G C 0.305 175.150 174.900 -0.092 0.000 0.981 46 G CA 0.343 45.387 45.100 -0.093 0.000 0.670 46 G HN 1.881 nan 8.290 nan 0.000 0.528 47 A N 0.627 123.374 122.820 -0.122 0.000 2.477 47 A HA 0.649 4.969 4.320 0.000 0.000 0.246 47 A C 1.147 178.703 177.584 -0.046 0.000 1.078 47 A CA 1.141 53.115 52.037 -0.106 0.000 0.770 47 A CB 0.151 19.047 19.000 -0.175 0.000 1.011 47 A HN 1.780 nan 8.150 nan 0.000 0.494 48 T N 0.595 115.154 114.554 0.009 0.000 2.788 48 T HA 0.374 4.724 4.350 0.000 0.000 0.287 48 T C -1.931 172.811 174.700 0.071 0.000 1.007 48 T CA -1.185 60.946 62.100 0.052 0.000 1.005 48 T CB 0.480 69.406 68.868 0.096 0.000 1.012 48 T HN 0.322 nan 8.240 nan 0.000 0.530 49 P HA -0.120 nan 4.420 nan 0.000 0.216 49 P C 1.805 179.224 177.300 0.198 0.000 1.150 49 P CA 1.032 64.272 63.100 0.233 0.000 0.837 49 P CB -0.004 31.755 31.700 0.098 0.000 0.786 50 Q N -0.052 119.817 119.800 0.116 0.000 2.061 50 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 50 Q C 1.476 177.533 176.000 0.096 0.000 0.984 50 Q CA 1.898 57.759 55.803 0.098 0.000 0.846 50 Q CB -0.501 28.276 28.738 0.065 0.000 0.902 50 Q HN 0.175 nan 8.270 nan 0.000 0.421 51 D N 0.369 120.814 120.400 0.076 0.000 2.117 51 D HA -0.152 4.488 4.640 0.000 0.000 0.197 51 D C 2.062 178.366 176.300 0.006 0.000 0.987 51 D CA 0.999 55.018 54.000 0.032 0.000 0.829 51 D CB -0.220 40.574 40.800 -0.012 0.000 0.961 51 D HN 0.312 nan 8.370 nan 0.000 0.460 52 L N 0.829 122.058 121.223 0.010 0.000 2.046 52 L HA -0.164 4.176 4.340 0.000 0.000 0.208 52 L C 2.145 179.053 176.870 0.063 0.000 1.077 52 L CA 0.874 55.699 54.840 -0.024 0.000 0.747 52 L CB -0.405 41.579 42.059 -0.125 0.000 0.896 52 L HN -0.030 nan 8.230 nan 0.000 0.432 53 N N -0.652 118.140 118.700 0.153 0.000 2.166 53 N HA -0.151 4.590 4.740 0.000 0.000 0.186 53 N C 1.848 177.440 175.510 0.137 0.000 1.019 53 N CA 1.760 54.915 53.050 0.174 0.000 0.856 53 N CB -0.487 38.119 38.487 0.197 0.000 0.993 53 N HN 0.264 nan 8.380 nan 0.000 0.426 54 T N 1.696 116.317 114.554 0.112 0.000 2.684 54 T HA -0.092 4.259 4.350 0.000 0.000 0.267 54 T C 2.093 176.881 174.700 0.147 0.000 1.036 54 T CA 1.206 63.371 62.100 0.109 0.000 1.148 54 T CB -0.132 68.786 68.868 0.083 0.000 0.863 54 T HN 0.217 nan 8.240 nan 0.000 0.436 55 M N 0.346 120.020 119.600 0.124 0.000 2.086 55 M HA -0.033 4.447 4.480 0.000 0.000 0.261 55 M C 2.285 178.826 176.300 0.402 0.000 1.067 55 M CA 1.643 57.056 55.300 0.188 0.000 1.116 55 M CB -0.617 31.899 32.600 -0.140 0.000 1.348 55 M HN 0.190 nan 8.290 nan 0.000 0.407 56 L N -0.036 121.355 121.223 0.281 0.000 2.017 56 L HA -0.234 4.106 4.340 0.000 0.000 0.208 56 L C 2.097 179.119 176.870 0.253 0.000 1.073 56 L CA 1.025 56.041 54.840 0.293 0.000 0.745 56 L CB -0.939 41.217 42.059 0.162 0.000 0.894 56 L HN 0.360 nan 8.230 nan 0.000 0.432 57 N N -0.436 118.381 118.700 0.196 0.000 2.381 57 N HA -0.118 4.623 4.740 0.000 0.000 0.182 57 N C 1.835 177.432 175.510 0.146 0.000 1.025 57 N CA 1.698 54.839 53.050 0.153 0.000 0.888 57 N CB -0.404 38.157 38.487 0.125 0.000 0.965 57 N HN 0.449 nan 8.380 nan 0.000 0.438 58 T N -2.178 112.484 114.554 0.179 0.000 3.085 58 T HA 0.074 4.425 4.350 0.000 0.000 0.263 58 T C 0.923 175.690 174.700 0.112 0.000 1.127 58 T CA -0.016 62.172 62.100 0.146 0.000 1.103 58 T CB -0.318 68.651 68.868 0.169 0.000 0.921 58 T HN -0.203 nan 8.240 nan 0.000 0.510 59 V N 2.196 122.190 119.914 0.134 0.000 2.479 59 V HA 0.443 4.563 4.120 0.000 0.000 0.281 59 V C 1.703 177.839 176.094 0.070 0.000 1.031 59 V CA 0.348 62.688 62.300 0.067 0.000 1.038 59 V CB 0.799 32.681 31.823 0.098 0.000 0.981 59 V HN 0.555 nan 8.190 nan 0.000 0.478 60 G N 3.598 112.418 108.800 0.033 0.000 2.545 60 G HA2 0.267 4.227 3.960 0.000 0.000 0.212 60 G HA3 0.267 4.227 3.960 0.000 0.000 0.212 60 G C 0.755 175.663 174.900 0.012 0.000 1.144 60 G CA 0.588 45.702 45.100 0.024 0.000 0.813 60 G HN 0.862 nan 8.290 nan 0.000 0.531 61 G N -1.599 107.197 108.800 -0.007 0.000 2.543 61 G HA2 0.400 4.361 3.960 0.000 0.000 0.267 61 G HA3 0.400 4.361 3.960 0.000 0.000 0.267 61 G C 0.239 175.157 174.900 0.031 0.000 1.406 61 G CA -0.264 44.775 45.100 -0.102 0.000 1.048 61 G HN 0.381 nan 8.290 nan 0.000 0.548 62 H N -0.916 118.222 119.070 0.115 0.000 2.741 62 H HA -0.120 4.435 4.556 -0.001 0.000 0.305 62 H C 1.538 176.973 175.328 0.178 0.000 1.169 62 H CA 0.923 57.102 56.048 0.217 0.000 1.144 62 H CB -0.926 29.075 29.762 0.399 0.000 1.397 62 H HN 0.428 nan 8.280 nan 0.000 0.409 63 Q N -0.326 119.576 119.800 0.169 0.000 2.291 63 Q HA 0.075 4.415 4.340 0.000 0.000 0.205 63 Q C 2.445 178.514 176.000 0.116 0.000 0.970 63 Q CA 1.073 56.953 55.803 0.129 0.000 0.876 63 Q CB 0.013 28.797 28.738 0.077 0.000 0.935 63 Q HN 0.673 nan 8.270 nan 0.000 0.455 64 A N 1.237 124.133 122.820 0.127 0.000 1.858 64 A HA -0.134 4.187 4.320 0.000 0.000 0.216 64 A C 2.347 179.986 177.584 0.092 0.000 1.190 64 A CA 2.049 54.151 52.037 0.108 0.000 0.617 64 A CB -0.807 18.268 19.000 0.126 0.000 0.827 64 A HN 0.364 nan 8.150 nan 0.000 0.443 65 A N -0.962 121.932 122.820 0.123 0.000 1.908 65 A HA -0.162 4.159 4.320 0.000 0.000 0.218 65 A C 2.138 179.700 177.584 -0.037 0.000 1.181 65 A CA 2.188 54.177 52.037 -0.079 0.000 0.627 65 A CB -0.504 18.320 19.000 -0.294 0.000 0.818 65 A HN 0.448 nan 8.150 nan 0.000 0.445 66 M N -1.028 118.624 119.600 0.088 0.000 2.229 66 M HA -0.101 4.379 4.480 0.000 0.000 0.264 66 M C 2.144 178.478 176.300 0.057 0.000 1.063 66 M CA 1.690 57.046 55.300 0.093 0.000 1.114 66 M CB -1.280 31.404 32.600 0.141 0.000 1.387 66 M HN 0.602 nan 8.290 nan 0.000 0.420 67 Q N 0.619 120.449 119.800 0.050 0.000 2.083 67 Q HA 0.007 4.347 4.340 0.000 0.000 0.198 67 Q C 2.017 178.024 176.000 0.012 0.000 0.969 67 Q CA 1.559 57.384 55.803 0.036 0.000 0.838 67 Q CB -0.199 28.561 28.738 0.036 0.000 0.900 67 Q HN 0.463 nan 8.270 nan 0.000 0.436 68 M N -0.555 119.038 119.600 -0.012 0.000 2.108 68 M HA -0.182 4.299 4.480 0.000 0.000 0.261 68 M C 1.909 178.182 176.300 -0.044 0.000 1.066 68 M CA 1.206 56.481 55.300 -0.042 0.000 1.107 68 M CB -0.380 32.167 32.600 -0.088 0.000 1.356 68 M HN 0.344 nan 8.290 nan 0.000 0.406 69 L N 0.711 121.906 121.223 -0.046 0.000 2.046 69 L HA -0.190 4.150 4.340 0.000 0.000 0.208 69 L C 2.182 179.066 176.870 0.024 0.000 1.077 69 L CA 1.941 56.765 54.840 -0.026 0.000 0.747 69 L CB -0.586 41.460 42.059 -0.022 0.000 0.896 69 L HN 0.157 nan 8.230 nan 0.000 0.432 70 K N -0.557 119.868 120.400 0.041 0.000 2.063 70 K HA -0.216 4.105 4.320 0.000 0.000 0.208 70 K C 2.018 178.641 176.600 0.038 0.000 1.048 70 K CA 1.836 58.160 56.287 0.062 0.000 0.928 70 K CB -0.201 32.335 32.500 0.060 0.000 0.713 70 K HN 0.490 nan 8.250 nan 0.000 0.442 71 E N -0.002 120.206 120.200 0.013 0.000 2.058 71 E HA -0.160 4.190 4.350 0.000 0.000 0.194 71 E C 2.032 178.620 176.600 -0.020 0.000 0.997 71 E CA 1.606 58.002 56.400 -0.006 0.000 0.801 71 E CB -0.027 29.664 29.700 -0.014 0.000 0.746 71 E HN 0.274 nan 8.360 nan 0.000 0.450 72 T N 1.258 115.799 114.554 -0.021 0.000 2.746 72 T HA -0.120 4.230 4.350 0.000 0.000 0.267 72 T C 1.964 176.640 174.700 -0.039 0.000 1.039 72 T CA 0.860 62.939 62.100 -0.035 0.000 1.142 72 T CB -0.173 68.679 68.868 -0.028 0.000 0.866 72 T HN 0.114 nan 8.240 nan 0.000 0.444 73 I N 1.664 122.255 120.570 0.034 0.000 2.208 73 I HA -0.209 3.961 4.170 0.000 0.000 0.245 73 I C 2.318 178.416 176.117 -0.032 0.000 1.097 73 I CA 1.003 62.367 61.300 0.106 0.000 1.363 73 I CB -0.364 37.798 38.000 0.270 0.000 1.051 73 I HN 0.184 nan 8.210 nan 0.000 0.413 74 N N 0.708 119.393 118.700 -0.024 0.000 2.244 74 N HA -0.157 4.584 4.740 0.000 0.000 0.183 74 N C 1.679 177.117 175.510 -0.120 0.000 1.016 74 N CA 1.099 54.116 53.050 -0.055 0.000 0.866 74 N CB -0.214 38.261 38.487 -0.019 0.000 0.980 74 N HN 0.473 nan 8.380 nan 0.000 0.430 75 E N 0.621 120.743 120.200 -0.131 0.000 2.072 75 E HA -0.109 4.241 4.350 0.000 0.000 0.191 75 E C 1.441 177.886 176.600 -0.260 0.000 0.985 75 E CA 0.725 57.034 56.400 -0.151 0.000 0.801 75 E CB 0.087 29.718 29.700 -0.115 0.000 0.750 75 E HN 0.295 nan 8.360 nan 0.000 0.452 76 E N 0.520 120.454 120.200 -0.443 0.000 2.107 76 E HA -0.108 4.242 4.350 0.000 0.000 0.191 76 E C 2.014 178.020 176.600 -0.990 0.000 0.982 76 E CA 0.895 56.794 56.400 -0.834 0.000 0.809 76 E CB -0.207 28.618 29.700 -1.458 0.000 0.756 76 E HN 0.229 nan 8.360 nan 0.000 0.459 77 A N 1.461 123.778 122.820 -0.839 0.000 1.930 77 A HA -0.034 4.286 4.320 0.000 0.000 0.217 77 A C 2.392 179.922 177.584 -0.089 0.000 1.175 77 A CA 1.815 53.595 52.037 -0.429 0.000 0.627 77 A CB -0.440 18.473 19.000 -0.145 0.000 0.815 77 A HN 0.253 nan 8.150 nan 0.000 0.443 78 A N -0.234 122.516 122.820 -0.115 0.000 1.898 78 A HA -0.099 4.222 4.320 0.000 0.000 0.216 78 A C 1.964 179.534 177.584 -0.022 0.000 1.181 78 A CA 1.993 54.006 52.037 -0.040 0.000 0.620 78 A CB -0.412 18.555 19.000 -0.055 0.000 0.819 78 A HN 0.537 nan 8.150 nan 0.000 0.442 79 E N -0.639 119.522 120.200 -0.065 0.000 2.106 79 E HA -0.184 4.166 4.350 0.000 0.000 0.192 79 E C 1.789 178.420 176.600 0.051 0.000 0.984 79 E CA 1.218 57.596 56.400 -0.036 0.000 0.806 79 E CB -0.401 29.259 29.700 -0.067 0.000 0.750 79 E HN 0.712 nan 8.360 nan 0.000 0.458 80 W N 1.417 122.688 121.300 -0.048 0.000 2.335 80 W HA -0.190 4.471 4.660 0.002 0.000 0.311 80 W C 0.810 177.408 176.519 0.133 0.000 1.213 80 W CA 1.945 59.380 57.345 0.149 0.000 1.274 80 W CB -0.331 29.289 29.460 0.267 0.000 1.148 80 W HN 0.107 nan 8.180 nan 0.000 0.498 81 D N -0.126 120.418 120.400 0.242 0.000 2.178 81 D HA -0.178 4.462 4.640 0.000 0.000 0.201 81 D C 2.198 178.478 176.300 -0.032 0.000 0.980 81 D CA 1.255 55.325 54.000 0.118 0.000 0.842 81 D CB -0.448 40.427 40.800 0.124 0.000 0.948 81 D HN 0.252 nan 8.370 nan 0.000 0.472 82 R N 0.201 120.666 120.500 -0.057 0.000 2.092 82 R HA 0.004 4.344 4.340 0.000 0.000 0.231 82 R C 2.115 178.296 176.300 -0.198 0.000 1.119 82 R CA 0.659 56.698 56.100 -0.102 0.000 0.970 82 R CB -0.021 30.230 30.300 -0.082 0.000 0.864 82 R HN 0.188 nan 8.270 nan 0.000 0.440 83 L N -1.198 119.830 121.223 -0.325 0.000 2.375 83 L HA 0.042 4.382 4.340 0.000 0.000 0.215 83 L C 0.181 176.504 176.870 -0.911 0.000 1.108 83 L CA 0.587 55.061 54.840 -0.610 0.000 0.830 83 L CB 0.199 41.813 42.059 -0.742 0.000 0.959 83 L HN 0.226 nan 8.230 nan 0.000 0.457 84 H N -1.166 117.643 119.070 -0.436 0.000 2.439 84 H HA 0.258 4.814 4.556 0.001 0.000 0.228 84 H C -2.445 172.742 175.328 -0.235 0.000 1.423 84 H CA -1.727 54.054 56.048 -0.444 0.000 1.386 84 H CB 0.120 29.363 29.762 -0.866 0.000 1.641 84 H HN -0.064 nan 8.280 nan 0.000 0.508 85 P HA 0.123 nan 4.420 nan 0.000 0.268 85 P C 0.027 177.335 177.300 0.013 0.000 1.204 85 P CA -0.089 62.999 63.100 -0.020 0.000 0.768 85 P CB 0.741 32.419 31.700 -0.037 0.000 0.842 86 V N 1.454 121.392 119.914 0.041 0.000 2.713 86 V HA 0.662 4.782 4.120 0.000 0.000 0.307 86 V C 0.645 176.762 176.094 0.038 0.000 1.052 86 V CA -0.511 61.819 62.300 0.049 0.000 0.967 86 V CB 0.206 32.074 31.823 0.075 0.000 1.019 86 V HN 0.801 nan 8.190 nan 0.000 0.459 92 A N 5.665 128.498 122.820 0.023 0.000 2.548 92 A HA 0.401 4.721 4.320 0.000 0.000 0.247 92 A C -2.460 175.133 177.584 0.014 0.000 1.067 92 A CA -0.579 51.469 52.037 0.018 0.000 0.757 92 A CB -0.865 18.148 19.000 0.021 0.000 0.996 92 A HN 0.336 nan 8.150 nan 0.000 0.504 93 P HA 0.177 nan 4.420 nan 0.000 0.256 93 P C 1.093 178.395 177.300 0.005 0.000 1.173 93 P CA 2.011 65.114 63.100 0.005 0.000 0.768 93 P CB 0.343 32.045 31.700 0.005 0.000 0.758 94 G N 1.635 110.434 108.800 -0.001 0.000 2.176 94 G HA2 -0.191 3.769 3.960 0.000 0.000 0.253 94 G HA3 -0.191 3.769 3.960 0.000 0.000 0.253 94 G C 0.088 174.988 174.900 0.001 0.000 0.979 94 G CA -0.344 44.754 45.100 -0.004 0.000 0.641 94 G HN 0.508 nan 8.290 nan 0.000 0.530 95 Q N -0.271 119.534 119.800 0.007 0.000 2.215 95 Q HA 0.626 4.966 4.340 0.000 0.000 0.256 95 Q C 0.451 176.458 176.000 0.013 0.000 0.972 95 Q CA -0.882 54.931 55.803 0.018 0.000 0.889 95 Q CB 1.219 29.973 28.738 0.028 0.000 1.281 95 Q HN 0.466 nan 8.270 nan 0.000 0.456 96 M N 2.566 122.179 119.600 0.021 0.000 2.188 96 M HA 0.137 4.617 4.480 0.000 0.000 0.354 96 M C 0.205 176.569 176.300 0.106 0.000 1.342 96 M CA -0.075 55.242 55.300 0.029 0.000 1.117 96 M CB 0.415 33.022 32.600 0.012 0.000 1.670 96 M HN 0.469 nan 8.290 nan 0.000 0.466 97 R N 3.628 124.228 120.500 0.166 0.000 2.577 97 R HA 0.359 4.699 4.340 0.000 0.000 0.269 97 R C -0.990 175.522 176.300 0.354 0.000 1.084 97 R CA -0.709 55.522 56.100 0.218 0.000 1.163 97 R CB 0.513 30.928 30.300 0.193 0.000 1.100 97 R HN 0.606 nan 8.270 nan 0.000 0.547 98 E N 1.705 122.021 120.200 0.193 0.000 2.313 98 E HA 0.209 4.559 4.350 0.000 0.000 0.276 98 E C -2.181 174.425 176.600 0.010 0.000 1.031 98 E CA -1.918 54.530 56.400 0.081 0.000 0.857 98 E CB 0.724 30.454 29.700 0.049 0.000 1.040 98 E HN 0.463 nan 8.360 nan 0.000 0.408 99 P HA 0.092 nan 4.420 nan 0.000 0.285 99 P C -0.801 176.453 177.300 -0.077 0.000 1.259 99 P CA -0.387 62.383 63.100 -0.551 0.000 0.794 99 P CB 0.690 31.572 31.700 -1.363 0.000 0.940 100 R N 1.034 121.534 120.500 -0.001 0.000 2.541 100 R HA 0.577 4.917 4.340 0.000 0.000 0.254 100 R C 1.436 177.753 176.300 0.029 0.000 1.130 100 R CA -0.472 55.727 56.100 0.165 0.000 1.152 100 R CB -0.576 29.805 30.300 0.136 0.000 1.222 100 R HN 0.365 nan 8.270 nan 0.000 0.579 101 G N 0.185 109.092 108.800 0.179 0.000 2.491 101 G HA2 -0.367 3.593 3.960 0.000 0.000 0.218 101 G HA3 -0.367 3.593 3.960 0.000 0.000 0.218 101 G C 1.441 176.353 174.900 0.020 0.000 1.180 101 G CA 1.170 46.336 45.100 0.109 0.000 0.774 101 G HN 0.740 nan 8.290 nan 0.000 0.562 102 S N 0.357 116.065 115.700 0.012 0.000 2.474 102 S HA -0.051 4.419 4.470 0.000 0.000 0.235 102 S C 1.652 176.212 174.600 -0.068 0.000 0.997 102 S CA 1.512 59.698 58.200 -0.023 0.000 0.949 102 S CB -0.088 63.118 63.200 0.009 0.000 0.766 102 S HN 0.337 nan 8.310 nan 0.000 0.517 103 D N 1.903 122.258 120.400 -0.074 0.000 2.137 103 D HA 0.115 4.755 4.640 0.000 0.000 0.202 103 D C 1.878 178.065 176.300 -0.188 0.000 0.970 103 D CA 0.898 54.870 54.000 -0.048 0.000 0.837 103 D CB -0.263 40.522 40.800 -0.026 0.000 0.981 103 D HN 0.442 nan 8.370 nan 0.000 0.475 104 I N 1.210 121.540 120.570 -0.400 0.000 2.394 104 I HA -0.173 3.998 4.170 0.000 0.000 0.251 104 I C 2.168 177.838 176.117 -0.745 0.000 1.136 104 I CA 0.737 61.677 61.300 -0.599 0.000 1.425 104 I CB -0.085 37.352 38.000 -0.938 0.000 1.079 104 I HN -0.107 nan 8.210 nan 0.000 0.425 105 A N 0.307 122.702 122.820 -0.708 0.000 2.238 105 A HA 0.302 4.622 4.320 0.000 0.000 0.208 105 A C 1.870 179.051 177.584 -0.671 0.000 1.177 105 A CA 0.710 52.011 52.037 -1.227 0.000 0.804 105 A CB -0.672 18.029 19.000 -0.497 0.000 0.823 105 A HN 0.552 nan 8.150 nan 0.000 0.482 106 G N -0.930 107.674 108.800 -0.327 0.000 2.155 106 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 106 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 106 G C 0.952 175.835 174.900 -0.027 0.000 0.983 106 G CA 1.539 46.582 45.100 -0.096 0.000 0.676 106 G HN 1.262 nan 8.290 nan 0.000 0.528 107 T N -3.650 110.880 114.554 -0.039 0.000 3.037 107 T HA 0.254 4.604 4.350 0.000 0.000 0.252 107 T C 1.917 176.626 174.700 0.015 0.000 1.073 107 T CA 1.940 64.043 62.100 0.003 0.000 1.091 107 T CB 0.125 68.999 68.868 0.010 0.000 0.935 107 T HN 1.098 nan 8.240 nan 0.000 0.488 108 T N -0.250 114.315 114.554 0.019 0.000 3.111 108 T HA 0.378 4.728 4.350 0.000 0.000 0.284 108 T C 0.455 175.192 174.700 0.062 0.000 0.983 108 T CA -0.074 62.048 62.100 0.037 0.000 0.900 108 T CB 0.009 68.902 68.868 0.042 0.000 1.132 108 T HN 0.467 nan 8.240 nan 0.000 0.531 109 S N 1.491 117.233 115.700 0.070 0.000 2.532 109 S HA 0.697 5.167 4.470 0.000 0.000 0.301 109 S C 0.114 174.722 174.600 0.014 0.000 1.083 109 S CA -0.516 57.741 58.200 0.095 0.000 1.025 109 S CB 1.601 64.961 63.200 0.267 0.000 1.056 109 S HN 0.493 nan 8.310 nan 0.000 0.494 110 T N 0.163 114.685 114.554 -0.055 0.000 2.847 110 T HA 0.396 4.746 4.350 0.000 0.000 0.279 110 T C 1.115 175.750 174.700 -0.107 0.000 0.984 110 T CA -0.714 61.338 62.100 -0.079 0.000 0.988 110 T CB 0.632 69.438 68.868 -0.103 0.000 1.040 110 T HN 0.580 nan 8.240 nan 0.000 0.528 111 L N 0.597 121.756 121.223 -0.107 0.000 2.012 111 L HA -0.034 4.306 4.340 0.000 0.000 0.210 111 L C 2.735 179.497 176.870 -0.181 0.000 1.073 111 L CA 1.995 56.753 54.840 -0.136 0.000 0.748 111 L CB -1.247 40.703 42.059 -0.181 0.000 0.891 111 L HN 0.868 nan 8.230 nan 0.000 0.431 112 Q N 0.136 119.822 119.800 -0.190 0.000 2.135 112 Q HA -0.240 4.101 4.340 0.000 0.000 0.204 112 Q C 2.117 177.942 176.000 -0.292 0.000 0.981 112 Q CA 2.133 57.814 55.803 -0.204 0.000 0.856 112 Q CB -0.225 28.411 28.738 -0.169 0.000 0.902 112 Q HN 0.679 nan 8.270 nan 0.000 0.425 113 E N -0.506 119.459 120.200 -0.391 0.000 2.077 113 E HA -0.217 4.133 4.350 0.000 0.000 0.193 113 E C 2.123 178.190 176.600 -0.889 0.000 0.989 113 E CA 1.247 57.181 56.400 -0.777 0.000 0.800 113 E CB -0.028 29.147 29.700 -0.875 0.000 0.746 113 E HN 0.504 nan 8.360 nan 0.000 0.452 114 Q N 0.274 119.848 119.800 -0.376 0.000 2.084 114 Q HA -0.148 4.193 4.340 0.000 0.000 0.202 114 Q C 2.266 178.261 176.000 -0.008 0.000 0.978 114 Q CA 1.132 56.931 55.803 -0.007 0.000 0.844 114 Q CB -0.098 28.674 28.738 0.057 0.000 0.898 114 Q HN 0.343 nan 8.270 nan 0.000 0.426 115 I N 0.394 120.912 120.570 -0.087 0.000 2.226 115 I HA -0.217 3.953 4.170 0.000 0.000 0.245 115 I C 2.343 178.431 176.117 -0.048 0.000 1.100 115 I CA 1.168 62.443 61.300 -0.042 0.000 1.374 115 I CB -0.685 37.275 38.000 -0.066 0.000 1.057 115 I HN 0.298 nan 8.210 nan 0.000 0.413 116 G N 0.502 109.205 108.800 -0.161 0.000 2.446 116 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 116 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 116 G C 1.334 176.227 174.900 -0.011 0.000 1.168 116 G CA 0.356 45.367 45.100 -0.147 0.000 0.771 116 G HN 0.286 nan 8.290 nan 0.000 0.551 117 W N 0.611 121.911 121.300 0.001 0.000 2.355 117 W HA 0.083 4.743 4.660 -0.001 0.000 0.309 117 W C 2.772 179.305 176.519 0.024 0.000 1.206 117 W CA 0.718 58.058 57.345 -0.008 0.000 1.284 117 W CB -1.006 28.424 29.460 -0.050 0.000 1.145 117 W HN 0.216 nan 8.180 nan 0.000 0.502 118 M N -0.160 119.579 119.600 0.233 0.000 2.358 118 M HA -0.113 4.367 4.480 0.000 0.000 0.264 118 M C 1.536 177.901 176.300 0.108 0.000 1.064 118 M CA 2.082 57.464 55.300 0.136 0.000 1.093 118 M CB -0.507 32.148 32.600 0.092 0.000 1.401 118 M HN -0.056 nan 8.290 nan 0.000 0.440 119 T N -4.126 110.494 114.554 0.110 0.000 3.129 119 T HA 0.114 4.464 4.350 0.000 0.000 0.267 119 T C 0.382 175.137 174.700 0.091 0.000 1.018 119 T CA -0.509 61.636 62.100 0.075 0.000 0.903 119 T CB -0.268 68.625 68.868 0.042 0.000 1.067 119 T HN 0.305 nan 8.240 nan 0.000 0.549 120 H N 2.067 121.170 119.070 0.055 0.000 2.671 120 H HA 0.393 4.949 4.556 0.000 0.000 0.372 120 H C -0.758 174.598 175.328 0.046 0.000 1.227 120 H CA 0.166 56.248 56.048 0.056 0.000 1.426 120 H CB 0.954 30.775 29.762 0.098 0.000 1.480 120 H HN 0.210 nan 8.280 nan 0.000 0.611 121 N N 3.161 121.420 118.700 -0.735 0.000 2.573 121 N HA 0.283 5.023 4.740 0.000 0.000 0.262 121 N C -2.788 172.532 175.510 -0.317 0.000 1.029 121 N CA -1.571 51.266 53.050 -0.356 0.000 0.882 121 N CB 1.203 39.541 38.487 -0.250 0.000 1.204 121 N HN 0.357 nan 8.380 nan 0.000 0.519 122 P HA 0.351 nan 4.420 nan 0.000 0.278 122 P C -2.730 174.740 177.300 0.283 0.000 1.238 122 P CA -1.260 61.923 63.100 0.139 0.000 0.794 122 P CB 0.276 32.051 31.700 0.126 0.000 0.955 123 P HA 0.174 nan 4.420 nan 0.000 0.271 123 P C -0.543 176.837 177.300 0.132 0.000 1.216 123 P CA 0.294 63.490 63.100 0.161 0.000 0.776 123 P CB 0.580 32.332 31.700 0.086 0.000 0.881 124 I N 5.591 126.241 120.570 0.133 0.000 2.347 124 I HA 0.200 4.370 4.170 0.000 0.000 0.283 124 I C -1.961 174.164 176.117 0.014 0.000 1.058 124 I CA -2.429 58.897 61.300 0.044 0.000 1.202 124 I CB 1.522 39.508 38.000 -0.025 0.000 1.386 124 I HN 0.067 nan 8.210 nan 0.000 0.475 125 P HA -0.002 nan 4.420 nan 0.000 0.230 125 P C 1.316 178.542 177.300 -0.123 0.000 1.791 125 P CA -0.080 62.995 63.100 -0.042 0.000 1.020 125 P CB -0.130 31.547 31.700 -0.039 0.000 1.977 126 V N -0.696 119.140 119.914 -0.130 0.000 2.594 126 V HA -0.115 4.005 4.120 0.000 0.000 0.253 126 V C 2.143 178.117 176.094 -0.200 0.000 1.069 126 V CA 2.183 64.331 62.300 -0.254 0.000 1.082 126 V CB -1.814 29.888 31.823 -0.202 0.000 0.680 126 V HN 0.310 nan 8.190 nan 0.000 0.469 127 G N -0.135 108.610 108.800 -0.091 0.000 2.402 127 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 127 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 127 G C 1.497 176.327 174.900 -0.117 0.000 1.162 127 G CA 0.764 45.825 45.100 -0.065 0.000 0.777 127 G HN 0.508 nan 8.290 nan 0.000 0.539 128 E N 0.491 120.615 120.200 -0.127 0.000 2.106 128 E HA -0.010 4.340 4.350 0.000 0.000 0.192 128 E C 2.580 179.062 176.600 -0.198 0.000 0.984 128 E CA 0.348 56.668 56.400 -0.133 0.000 0.806 128 E CB -0.194 29.452 29.700 -0.090 0.000 0.750 128 E HN 0.528 nan 8.360 nan 0.000 0.458 129 I N 0.202 120.591 120.570 -0.301 0.000 2.202 129 I HA -0.276 3.895 4.170 0.000 0.000 0.242 129 I C 2.415 178.026 176.117 -0.843 0.000 1.091 129 I CA 0.956 61.947 61.300 -0.514 0.000 1.368 129 I CB -0.306 37.296 38.000 -0.665 0.000 1.058 129 I HN 0.047 nan 8.210 nan 0.000 0.410 130 Y N 2.027 121.804 120.300 -0.871 0.000 2.181 130 Y HA -0.252 4.298 4.550 0.001 0.000 0.288 130 Y C 2.525 178.227 175.900 -0.330 0.000 1.146 130 Y CA 1.450 59.100 58.100 -0.749 0.000 1.164 130 Y CB -0.462 37.732 38.460 -0.444 0.000 0.982 130 Y HN 0.043 nan 8.280 nan 0.000 0.515 131 K N 0.306 120.570 120.400 -0.226 0.000 2.103 131 K HA -0.247 4.073 4.320 0.000 0.000 0.207 131 K C 2.464 179.034 176.600 -0.049 0.000 1.048 131 K CA 1.512 57.710 56.287 -0.149 0.000 0.930 131 K CB -0.216 32.209 32.500 -0.125 0.000 0.716 131 K HN 0.298 nan 8.250 nan 0.000 0.444 132 R N -0.220 120.241 120.500 -0.066 0.000 2.073 132 R HA -0.161 4.179 4.340 0.000 0.000 0.234 132 R C 1.902 178.328 176.300 0.211 0.000 1.134 132 R CA 1.837 57.970 56.100 0.055 0.000 0.952 132 R CB -0.270 30.065 30.300 0.058 0.000 0.850 132 R HN 0.265 nan 8.270 nan 0.000 0.433 133 W N 0.831 122.155 121.300 0.041 0.000 2.358 133 W HA -0.090 4.571 4.660 0.001 0.000 0.303 133 W C 2.055 178.571 176.519 -0.005 0.000 1.208 133 W CA 0.384 57.759 57.345 0.051 0.000 1.274 133 W CB -0.888 28.651 29.460 0.131 0.000 1.138 133 W HN 0.139 nan 8.180 nan 0.000 0.515 134 I N -0.208 120.447 120.570 0.142 0.000 2.252 134 I HA -0.293 3.877 4.170 0.000 0.000 0.245 134 I C 2.250 178.337 176.117 -0.050 0.000 1.102 134 I CA 1.333 62.612 61.300 -0.034 0.000 1.385 134 I CB -0.558 37.319 38.000 -0.205 0.000 1.064 134 I HN -0.178 nan 8.210 nan 0.000 0.414 135 I N 0.216 120.792 120.570 0.010 0.000 2.394 135 I HA -0.274 3.896 4.170 0.000 0.000 0.251 135 I C 2.495 178.624 176.117 0.019 0.000 1.136 135 I CA 1.069 62.377 61.300 0.013 0.000 1.425 135 I CB -0.166 37.874 38.000 0.067 0.000 1.079 135 I HN 0.256 nan 8.210 nan 0.000 0.425 136 L N 0.708 121.965 121.223 0.057 0.000 2.012 136 L HA -0.177 4.164 4.340 0.000 0.000 0.210 136 L C 2.459 179.328 176.870 -0.001 0.000 1.073 136 L CA 2.005 56.872 54.840 0.044 0.000 0.748 136 L CB -0.644 41.466 42.059 0.085 0.000 0.891 136 L HN 0.269 nan 8.230 nan 0.000 0.431 137 G N -0.531 108.264 108.800 -0.007 0.000 2.402 137 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 137 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 137 G C 1.546 176.381 174.900 -0.109 0.000 1.162 137 G CA 0.745 45.813 45.100 -0.053 0.000 0.777 137 G HN 0.353 nan 8.290 nan 0.000 0.539 138 L N 0.481 121.642 121.223 -0.103 0.000 2.046 138 L HA -0.087 4.254 4.340 0.000 0.000 0.208 138 L C 2.730 179.538 176.870 -0.103 0.000 1.077 138 L CA 0.801 55.573 54.840 -0.113 0.000 0.747 138 L CB -0.395 41.611 42.059 -0.087 0.000 0.896 138 L HN 0.126 nan 8.230 nan 0.000 0.432 139 N N 0.403 119.065 118.700 -0.062 0.000 2.104 139 N HA -0.180 4.561 4.740 0.000 0.000 0.190 139 N C 1.746 177.203 175.510 -0.088 0.000 1.024 139 N CA 1.234 54.254 53.050 -0.049 0.000 0.853 139 N CB -0.138 38.339 38.487 -0.018 0.000 1.008 139 N HN 0.334 nan 8.380 nan 0.000 0.424 140 K N 0.558 120.894 120.400 -0.107 0.000 2.063 140 K HA -0.047 4.273 4.320 0.000 0.000 0.208 140 K C 2.075 178.544 176.600 -0.218 0.000 1.048 140 K CA 0.933 57.142 56.287 -0.129 0.000 0.928 140 K CB -0.130 32.300 32.500 -0.117 0.000 0.713 140 K HN 0.192 nan 8.250 nan 0.000 0.442 141 I N 0.433 120.795 120.570 -0.346 0.000 2.252 141 I HA -0.250 3.920 4.170 0.000 0.000 0.245 141 I C 2.197 177.962 176.117 -0.587 0.000 1.102 141 I CA 0.866 61.761 61.300 -0.675 0.000 1.385 141 I CB -0.285 37.103 38.000 -1.019 0.000 1.064 141 I HN -0.070 nan 8.210 nan 0.000 0.414 142 V N 1.280 121.021 119.914 -0.289 0.000 2.287 142 V HA -0.364 3.756 4.120 0.000 0.000 0.248 142 V C 3.195 179.256 176.094 -0.055 0.000 1.053 142 V CA 2.712 64.960 62.300 -0.087 0.000 1.027 142 V CB -1.287 30.535 31.823 -0.001 0.000 0.646 142 V HN 0.551 nan 8.190 nan 0.000 0.447 143 R N -0.473 119.981 120.500 -0.077 0.000 2.081 143 R HA -0.127 4.213 4.340 0.000 0.000 0.235 143 R C 2.124 178.416 176.300 -0.012 0.000 1.131 143 R CA 2.195 58.272 56.100 -0.038 0.000 0.960 143 R CB -0.999 29.274 30.300 -0.045 0.000 0.856 143 R HN 0.634 nan 8.270 nan 0.000 0.436 144 M N -0.776 118.797 119.600 -0.045 0.000 2.132 144 M HA -0.037 4.444 4.480 0.000 0.000 0.263 144 M C 1.194 177.660 176.300 0.275 0.000 1.065 144 M CA 1.709 57.047 55.300 0.064 0.000 1.122 144 M CB 0.205 32.810 32.600 0.008 0.000 1.365 144 M HN 0.458 nan 8.290 nan 0.000 0.411 145 Y N -0.310 119.959 120.300 -0.051 0.000 2.490 145 Y HA 0.266 4.815 4.550 -0.000 0.000 0.281 145 Y C 1.276 177.179 175.900 0.005 0.000 1.174 145 Y CA -0.515 57.577 58.100 -0.014 0.000 1.295 145 Y CB -1.093 37.370 38.460 0.006 0.000 1.062 145 Y HN 0.121 nan 8.280 nan 0.000 0.522 146 S N 2.335 118.122 115.700 0.145 0.000 2.546 146 S HA 0.029 4.500 4.470 0.000 0.000 0.290 146 S C -1.348 173.282 174.600 0.050 0.000 1.262 146 S CA -0.997 57.247 58.200 0.073 0.000 1.083 146 S CB 0.695 63.914 63.200 0.032 0.000 0.859 146 S HN 0.108 nan 8.310 nan 0.000 0.495 147 P HA 0.146 nan 4.420 nan 0.000 0.227 147 P C -0.218 177.085 177.300 0.006 0.000 1.161 147 P CA 0.568 63.679 63.100 0.018 0.000 0.788 147 P CB 0.238 31.948 31.700 0.016 0.000 0.822 148 T N -1.410 113.143 114.554 -0.002 0.000 2.909 148 T HA 0.372 4.723 4.350 0.000 0.000 0.299 148 T C -0.614 174.069 174.700 -0.028 0.000 1.073 148 T CA -0.583 61.511 62.100 -0.011 0.000 0.999 148 T CB 1.892 70.754 68.868 -0.009 0.000 1.098 148 T HN -0.223 nan 8.240 nan 0.000 0.477 149 S N 0.981 116.666 115.700 -0.026 0.000 2.565 149 S HA 0.212 4.682 4.470 0.000 0.000 0.276 149 S C 1.413 175.974 174.600 -0.065 0.000 1.326 149 S CA -0.647 57.529 58.200 -0.041 0.000 1.045 149 S CB 0.085 63.271 63.200 -0.023 0.000 0.918 149 S HN 0.625 nan 8.310 nan 0.000 0.505 150 I N 5.041 125.541 120.570 -0.117 0.000 2.530 150 I HA -0.111 4.059 4.170 0.000 0.000 0.257 150 I C 1.669 177.747 176.117 -0.064 0.000 1.179 150 I CA 1.472 62.655 61.300 -0.195 0.000 1.440 150 I CB -0.250 37.554 38.000 -0.326 0.000 1.087 150 I HN 0.797 nan 8.210 nan 0.000 0.440 151 L N -0.301 120.910 121.223 -0.020 0.000 2.275 151 L HA -0.125 4.215 4.340 0.000 0.000 0.215 151 L C 1.249 178.146 176.870 0.045 0.000 1.119 151 L CA 0.833 55.690 54.840 0.028 0.000 0.790 151 L CB -0.631 41.438 42.059 0.017 0.000 0.919 151 L HN 0.208 nan 8.230 nan 0.000 0.443 152 D N -0.264 120.154 120.400 0.030 0.000 2.349 152 D HA 0.132 4.773 4.640 0.000 0.000 0.214 152 D C 0.600 176.939 176.300 0.066 0.000 1.063 152 D CA 0.243 54.267 54.000 0.039 0.000 0.847 152 D CB 0.661 41.473 40.800 0.020 0.000 0.933 152 D HN 0.094 nan 8.370 nan 0.000 0.513 153 I N 2.386 123.015 120.570 0.098 0.000 2.278 153 I HA 0.185 4.355 4.170 0.000 0.000 0.296 153 I C 0.388 176.693 176.117 0.312 0.000 1.121 153 I CA 0.020 61.430 61.300 0.184 0.000 1.267 153 I CB -0.243 37.856 38.000 0.166 0.000 1.447 153 I HN -0.346 nan 8.210 nan 0.000 0.509 154 R N 4.106 124.726 120.500 0.200 0.000 2.686 154 R HA 0.374 4.714 4.340 0.000 0.000 0.286 154 R C -0.230 176.002 176.300 -0.114 0.000 0.969 154 R CA -0.902 55.235 56.100 0.061 0.000 0.898 154 R CB 2.434 32.741 30.300 0.011 0.000 1.183 154 R HN 0.492 nan 8.270 nan 0.000 0.456 155 Q N 1.118 120.569 119.800 -0.582 0.000 2.311 155 Q HA 0.135 4.476 4.340 0.000 0.000 0.272 155 Q C -0.074 175.807 176.000 -0.197 0.000 1.012 155 Q CA -0.010 55.460 55.803 -0.555 0.000 0.891 155 Q CB 0.899 29.129 28.738 -0.847 0.000 1.201 155 Q HN 0.818 nan 8.270 nan 0.000 0.391 156 G N 4.228 112.980 108.800 -0.080 0.000 2.503 156 G HA2 0.195 4.156 3.960 0.000 0.000 0.257 156 G HA3 0.195 4.156 3.960 0.000 0.000 0.257 156 G C -1.856 173.025 174.900 -0.031 0.000 1.214 156 G CA -1.206 43.873 45.100 -0.035 0.000 0.839 156 G HN 0.619 nan 8.290 nan 0.000 0.559 157 P HA -0.089 nan 4.420 nan 0.000 0.218 157 P C 1.388 178.687 177.300 -0.002 0.000 1.154 157 P CA 2.820 65.912 63.100 -0.014 0.000 0.872 157 P CB 0.238 31.933 31.700 -0.008 0.000 0.790 158 K N -0.731 119.673 120.400 0.007 0.000 2.592 158 K HA 0.157 4.477 4.320 0.000 0.000 0.203 158 K C 0.255 176.873 176.600 0.030 0.000 1.070 158 K CA -0.202 56.096 56.287 0.017 0.000 1.062 158 K CB -0.654 31.855 32.500 0.015 0.000 0.814 158 K HN 0.214 nan 8.250 nan 0.000 0.502 159 E N 2.404 122.624 120.200 0.032 0.000 2.290 159 E HA 0.175 4.526 4.350 0.000 0.000 0.277 159 E C -2.484 174.169 176.600 0.088 0.000 1.035 159 E CA -2.154 54.279 56.400 0.054 0.000 0.873 159 E CB 0.729 30.459 29.700 0.051 0.000 1.029 159 E HN 0.137 nan 8.360 nan 0.000 0.419 160 P HA -0.089 nan 4.420 nan 0.000 0.264 160 P C -0.094 177.327 177.300 0.201 0.000 1.183 160 P CA 0.158 63.338 63.100 0.132 0.000 0.763 160 P CB 0.282 32.042 31.700 0.100 0.000 0.807 161 F N 4.230 124.236 119.950 0.094 0.000 2.120 161 F HA -0.217 4.311 4.527 0.001 0.000 0.300 161 F C 2.359 178.258 175.800 0.164 0.000 1.095 161 F CA 1.651 59.745 58.000 0.157 0.000 1.249 161 F CB -0.208 38.860 39.000 0.114 0.000 0.995 161 F HN 0.269 nan 8.300 nan 0.000 0.480 162 R N 0.232 120.816 120.500 0.140 0.000 2.091 162 R HA -0.179 4.161 4.340 0.000 0.000 0.238 162 R C 1.876 178.165 176.300 -0.018 0.000 1.136 162 R CA 2.060 58.178 56.100 0.031 0.000 0.959 162 R CB -0.535 29.811 30.300 0.076 0.000 0.856 162 R HN 0.241 nan 8.270 nan 0.000 0.437 163 D N -0.560 119.861 120.400 0.036 0.000 2.144 163 D HA -0.186 4.454 4.640 0.000 0.000 0.200 163 D C 1.575 177.900 176.300 0.041 0.000 0.978 163 D CA 1.034 55.058 54.000 0.040 0.000 0.833 163 D CB -0.358 40.480 40.800 0.064 0.000 0.961 163 D HN 0.335 nan 8.370 nan 0.000 0.470 164 Y N 1.678 121.918 120.300 -0.101 0.000 2.200 164 Y HA -0.171 4.379 4.550 0.001 0.000 0.290 164 Y C 2.058 177.867 175.900 -0.151 0.000 1.137 164 Y CA 0.975 58.999 58.100 -0.126 0.000 1.163 164 Y CB -0.491 37.868 38.460 -0.168 0.000 0.988 164 Y HN -0.207 nan 8.280 nan 0.000 0.518 165 V N 0.937 120.475 119.914 -0.627 0.000 2.407 165 V HA -0.269 3.851 4.120 0.000 0.000 0.248 165 V C 2.113 178.142 176.094 -0.108 0.000 1.055 165 V CA 2.087 64.067 62.300 -0.534 0.000 1.049 165 V CB -0.751 30.816 31.823 -0.426 0.000 0.662 165 V HN 0.351 nan 8.190 nan 0.000 0.455 166 D N 0.205 120.565 120.400 -0.067 0.000 2.106 166 D HA -0.173 4.467 4.640 0.000 0.000 0.191 166 D C 2.440 178.753 176.300 0.022 0.000 0.997 166 D CA 1.455 55.462 54.000 0.012 0.000 0.834 166 D CB -0.258 40.547 40.800 0.008 0.000 0.956 166 D HN 0.397 nan 8.370 nan 0.000 0.448 167 R N -0.611 119.886 120.500 -0.006 0.000 2.081 167 R HA -0.101 4.239 4.340 0.000 0.000 0.235 167 R C 2.364 178.651 176.300 -0.021 0.000 1.131 167 R CA 0.670 56.775 56.100 0.008 0.000 0.960 167 R CB -0.502 29.827 30.300 0.048 0.000 0.856 167 R HN 0.207 nan 8.270 nan 0.000 0.436 168 F N 0.346 120.135 119.950 -0.268 0.000 2.075 168 F HA -0.239 4.288 4.527 0.000 0.000 0.297 168 F C 1.686 177.283 175.800 -0.339 0.000 1.113 168 F CA 1.546 59.318 58.000 -0.380 0.000 1.218 168 F CB -0.209 38.365 39.000 -0.710 0.000 0.984 168 F HN -0.073 nan 8.300 nan 0.000 0.472 169 Y N -0.086 120.232 120.300 0.030 0.000 2.457 169 Y HA -0.058 4.493 4.550 0.000 0.000 0.292 169 Y C 2.244 178.103 175.900 -0.068 0.000 1.125 169 Y CA 1.189 59.277 58.100 -0.020 0.000 1.254 169 Y CB -0.542 37.942 38.460 0.041 0.000 1.012 169 Y HN -0.002 nan 8.280 nan 0.000 0.555 170 K N 0.116 120.553 120.400 0.061 0.000 2.057 170 K HA -0.105 4.215 4.320 0.000 0.000 0.206 170 K C 1.850 178.430 176.600 -0.033 0.000 1.050 170 K CA 2.051 58.351 56.287 0.020 0.000 0.935 170 K CB -0.585 31.926 32.500 0.019 0.000 0.715 170 K HN 0.118 nan 8.250 nan 0.000 0.439 171 T N 1.194 115.687 114.554 -0.102 0.000 2.777 171 T HA -0.085 4.266 4.350 0.000 0.000 0.266 171 T C 1.519 176.115 174.700 -0.172 0.000 1.040 171 T CA 1.137 63.153 62.100 -0.140 0.000 1.141 171 T CB -0.260 68.491 68.868 -0.195 0.000 0.868 171 T HN 0.062 nan 8.240 nan 0.000 0.444 172 L N 1.353 122.415 121.223 -0.268 0.000 2.079 172 L HA -0.007 4.333 4.340 0.000 0.000 0.210 172 L C 2.527 179.348 176.870 -0.081 0.000 1.081 172 L CA 1.651 56.354 54.840 -0.229 0.000 0.752 172 L CB -0.580 41.305 42.059 -0.291 0.000 0.896 172 L HN 0.116 nan 8.230 nan 0.000 0.433 173 R N -1.105 119.378 120.500 -0.028 0.000 2.075 173 R HA -0.134 4.207 4.340 0.000 0.000 0.232 173 R C 2.139 178.438 176.300 -0.002 0.000 1.126 173 R CA 1.293 57.398 56.100 0.008 0.000 0.963 173 R CB -0.226 30.093 30.300 0.032 0.000 0.858 173 R HN 0.421 nan 8.270 nan 0.000 0.435 174 A N 1.278 124.091 122.820 -0.011 0.000 1.873 174 A HA -0.071 4.249 4.320 0.000 0.000 0.215 174 A C 0.851 178.427 177.584 -0.014 0.000 1.186 174 A CA 0.914 52.950 52.037 -0.001 0.000 0.616 174 A CB -0.291 18.713 19.000 0.006 0.000 0.823 174 A HN 0.339 nan 8.150 nan 0.000 0.442 189 L N 1.487 122.755 121.223 0.075 0.000 2.083 189 L HA 0.228 4.568 4.340 0.000 0.000 0.209 189 L C 2.294 179.173 176.870 0.016 0.000 1.083 189 L CA 1.889 56.797 54.840 0.114 0.000 0.752 189 L CB -0.617 41.587 42.059 0.241 0.000 0.899 189 L HN 0.515 nan 8.230 nan 0.000 0.433 190 L N -1.345 119.755 121.223 -0.204 0.000 2.012 190 L HA -0.182 4.158 4.340 0.000 0.000 0.210 190 L C 2.365 179.231 176.870 -0.007 0.000 1.073 190 L CA 1.894 56.467 54.840 -0.445 0.000 0.748 190 L CB -0.645 41.114 42.059 -0.499 0.000 0.891 190 L HN 0.125 nan 8.230 nan 0.000 0.431 191 V N -0.935 119.000 119.914 0.034 0.000 2.323 191 V HA -0.272 3.849 4.120 0.000 0.000 0.244 191 V C 2.523 178.651 176.094 0.057 0.000 1.041 191 V CA 1.650 63.995 62.300 0.074 0.000 1.025 191 V CB -0.679 31.169 31.823 0.043 0.000 0.656 191 V HN 0.518 nan 8.190 nan 0.000 0.451 192 Q N 1.027 120.855 119.800 0.046 0.000 2.152 192 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 192 Q C 1.764 177.788 176.000 0.039 0.000 0.985 192 Q CA 2.111 57.939 55.803 0.041 0.000 0.863 192 Q CB -0.364 28.404 28.738 0.050 0.000 0.904 192 Q HN 0.639 nan 8.270 nan 0.000 0.422 193 N N -0.442 118.301 118.700 0.071 0.000 2.412 193 N HA 0.198 4.938 4.740 0.000 0.000 0.184 193 N C -0.610 174.821 175.510 -0.133 0.000 1.101 193 N CA 0.662 53.747 53.050 0.059 0.000 0.881 193 N CB -0.005 38.617 38.487 0.225 0.000 0.969 193 N HN 0.323 nan 8.380 nan 0.000 0.459 194 A N 1.122 123.884 122.820 -0.098 0.000 2.406 194 A HA 0.269 4.590 4.320 0.000 0.000 0.243 194 A C 0.617 178.106 177.584 -0.159 0.000 1.082 194 A CA -0.541 51.371 52.037 -0.209 0.000 0.786 194 A CB 0.010 19.075 19.000 0.109 0.000 1.029 194 A HN 0.440 nan 8.150 nan 0.000 0.495 195 N N 0.844 119.450 118.700 -0.155 0.000 2.399 195 N HA 0.278 5.018 4.740 0.000 0.000 0.250 195 N C -2.404 173.074 175.510 -0.053 0.000 1.272 195 N CA -1.446 51.548 53.050 -0.093 0.000 0.928 195 N CB -0.220 38.220 38.487 -0.078 0.000 1.158 195 N HN 0.163 nan 8.380 nan 0.000 0.463 196 P HA -0.169 nan 4.420 nan 0.000 0.214 196 P C 0.456 177.737 177.300 -0.033 0.000 1.163 196 P CA 1.557 64.638 63.100 -0.031 0.000 0.889 196 P CB 0.084 31.769 31.700 -0.025 0.000 0.790 197 D N -0.964 119.416 120.400 -0.032 0.000 2.092 197 D HA -0.154 4.486 4.640 0.000 0.000 0.193 197 D C 2.061 178.329 176.300 -0.054 0.000 0.994 197 D CA 1.232 55.211 54.000 -0.035 0.000 0.828 197 D CB -0.820 39.964 40.800 -0.027 0.000 0.963 197 D HN 0.167 nan 8.370 nan 0.000 0.450 198 C N 1.031 120.294 119.300 -0.063 0.000 2.429 198 C HA -0.090 4.370 4.460 0.000 0.000 0.277 198 C C 2.633 177.556 174.990 -0.112 0.000 1.262 198 C CA 0.262 59.209 59.018 -0.119 0.000 1.733 198 C CB -0.678 26.994 27.740 -0.113 0.000 2.010 198 C HN 0.375 nan 8.230 nan 0.000 0.483 199 K N 0.548 120.911 120.400 -0.062 0.000 2.074 199 K HA -0.204 4.116 4.320 0.000 0.000 0.209 199 K C 1.844 178.417 176.600 -0.045 0.000 1.048 199 K CA 2.102 58.364 56.287 -0.041 0.000 0.926 199 K CB -0.316 32.169 32.500 -0.024 0.000 0.713 199 K HN 0.475 nan 8.250 nan 0.000 0.444 200 T N 1.614 116.141 114.554 -0.045 0.000 2.684 200 T HA -0.142 4.209 4.350 0.000 0.000 0.267 200 T C 1.873 176.543 174.700 -0.049 0.000 1.036 200 T CA 1.692 63.769 62.100 -0.039 0.000 1.148 200 T CB -0.201 68.647 68.868 -0.034 0.000 0.863 200 T HN 0.209 nan 8.240 nan 0.000 0.436 201 I N 0.733 121.262 120.570 -0.069 0.000 2.163 201 I HA -0.162 4.008 4.170 0.000 0.000 0.243 201 I C 2.316 178.382 176.117 -0.085 0.000 1.085 201 I CA 1.315 62.566 61.300 -0.081 0.000 1.347 201 I CB -0.449 37.483 38.000 -0.112 0.000 1.044 201 I HN 0.194 nan 8.210 nan 0.000 0.408 202 L N 0.344 121.505 121.223 -0.104 0.000 2.046 202 L HA -0.211 4.129 4.340 0.000 0.000 0.208 202 L C 2.555 179.399 176.870 -0.044 0.000 1.077 202 L CA 1.475 56.263 54.840 -0.086 0.000 0.747 202 L CB -0.621 41.385 42.059 -0.089 0.000 0.896 202 L HN 0.187 nan 8.230 nan 0.000 0.432 203 K N 0.279 120.659 120.400 -0.034 0.000 2.103 203 K HA -0.147 4.173 4.320 0.000 0.000 0.207 203 K C 2.167 178.755 176.600 -0.019 0.000 1.048 203 K CA 1.432 57.707 56.287 -0.019 0.000 0.930 203 K CB -0.289 32.202 32.500 -0.016 0.000 0.716 203 K HN 0.287 nan 8.250 nan 0.000 0.444 204 A N 1.262 124.066 122.820 -0.026 0.000 2.066 204 A HA -0.052 4.268 4.320 0.000 0.000 0.218 204 A C 2.003 179.574 177.584 -0.021 0.000 1.157 204 A CA 0.814 52.837 52.037 -0.022 0.000 0.670 204 A CB -0.479 18.505 19.000 -0.026 0.000 0.804 204 A HN 0.168 nan 8.150 nan 0.000 0.453 205 L N -1.125 120.083 121.223 -0.026 0.000 2.127 205 L HA -0.013 4.327 4.340 0.000 0.000 0.211 205 L C 1.500 178.363 176.870 -0.012 0.000 1.089 205 L CA 0.833 55.660 54.840 -0.022 0.000 0.757 205 L CB -0.888 41.155 42.059 -0.028 0.000 0.899 205 L HN 0.672 nan 8.230 nan 0.000 0.434 206 G N -0.897 107.897 108.800 -0.009 0.000 2.756 206 G HA2 -0.161 3.799 3.960 0.000 0.000 0.678 206 G HA3 -0.161 3.799 3.960 0.000 0.000 0.678 206 G C -2.566 172.335 174.900 0.002 0.000 1.349 206 G CA -0.905 44.193 45.100 -0.003 0.000 0.847 206 G HN 0.078 nan 8.290 nan 0.000 0.548 207 P HA 0.460 nan 4.420 nan 0.000 0.272 207 P C 1.096 178.403 177.300 0.012 0.000 1.230 207 P CA 1.630 64.737 63.100 0.011 0.000 0.788 207 P CB 0.653 32.359 31.700 0.011 0.000 0.949 208 G N -0.165 108.645 108.800 0.017 0.000 2.159 208 G HA2 -0.138 3.822 3.960 0.000 0.000 0.256 208 G HA3 -0.138 3.822 3.960 0.000 0.000 0.256 208 G C 0.421 175.332 174.900 0.019 0.000 0.977 208 G CA -0.012 45.099 45.100 0.018 0.000 0.652 208 G HN 0.857 nan 8.290 nan 0.000 0.531 209 A N 0.843 123.674 122.820 0.019 0.000 2.488 209 A HA 0.639 4.959 4.320 0.000 0.000 0.249 209 A C 1.175 178.777 177.584 0.029 0.000 1.083 209 A CA 1.201 53.249 52.037 0.019 0.000 0.768 209 A CB 0.107 19.115 19.000 0.014 0.000 1.017 209 A HN 1.846 nan 8.150 nan 0.000 0.496 210 T N 0.686 115.256 114.554 0.026 0.000 2.726 210 T HA 0.247 4.597 4.350 0.000 0.000 0.294 210 T C 1.151 175.879 174.700 0.046 0.000 1.013 210 T CA 0.057 62.176 62.100 0.031 0.000 0.996 210 T CB 0.332 69.212 68.868 0.020 0.000 1.016 210 T HN 0.658 nan 8.240 nan 0.000 0.529 211 L N 0.476 121.727 121.223 0.047 0.000 2.056 211 L HA 0.062 4.402 4.340 0.000 0.000 0.207 211 L C 2.730 179.647 176.870 0.077 0.000 1.078 211 L CA 2.110 56.993 54.840 0.072 0.000 0.749 211 L CB -1.305 40.770 42.059 0.026 0.000 0.901 211 L HN 0.996 nan 8.230 nan 0.000 0.433 212 E N -0.430 119.795 120.200 0.042 0.000 2.097 212 E HA -0.300 4.051 4.350 0.000 0.000 0.196 212 E C 1.961 178.587 176.600 0.043 0.000 1.000 212 E CA 1.885 58.309 56.400 0.040 0.000 0.804 212 E CB -0.129 29.583 29.700 0.020 0.000 0.740 212 E HN 0.677 nan 8.360 nan 0.000 0.454 213 E N -0.156 120.063 120.200 0.032 0.000 2.077 213 E HA -0.183 4.167 4.350 0.000 0.000 0.193 213 E C 2.219 178.824 176.600 0.008 0.000 0.989 213 E CA 1.393 57.803 56.400 0.017 0.000 0.800 213 E CB -0.072 29.634 29.700 0.010 0.000 0.746 213 E HN 0.382 nan 8.360 nan 0.000 0.452 214 M N -0.140 119.479 119.600 0.031 0.000 2.117 214 M HA -0.165 4.315 4.480 0.000 0.000 0.262 214 M C 2.332 178.610 176.300 -0.038 0.000 1.065 214 M CA 1.447 56.744 55.300 -0.005 0.000 1.114 214 M CB -0.174 32.487 32.600 0.101 0.000 1.361 214 M HN 0.176 nan 8.290 nan 0.000 0.408 215 M N -0.982 118.713 119.600 0.158 0.000 2.132 215 M HA -0.131 4.350 4.480 0.000 0.000 0.263 215 M C 2.064 178.423 176.300 0.097 0.000 1.065 215 M CA 1.510 56.966 55.300 0.259 0.000 1.122 215 M CB -0.792 31.969 32.600 0.269 0.000 1.365 215 M HN 0.246 nan 8.290 nan 0.000 0.411 216 T N 1.137 115.720 114.554 0.047 0.000 2.746 216 T HA -0.109 4.241 4.350 0.000 0.000 0.267 216 T C 1.979 176.665 174.700 -0.024 0.000 1.039 216 T CA 1.584 63.694 62.100 0.017 0.000 1.142 216 T CB -0.390 68.485 68.868 0.011 0.000 0.866 216 T HN 0.494 nan 8.240 nan 0.000 0.444 217 A N 0.491 123.273 122.820 -0.062 0.000 1.908 217 A HA -0.125 4.195 4.320 0.000 0.000 0.218 217 A C 2.341 179.840 177.584 -0.141 0.000 1.181 217 A CA 1.442 53.419 52.037 -0.099 0.000 0.627 217 A CB -1.032 17.895 19.000 -0.121 0.000 0.818 217 A HN 0.625 nan 8.150 nan 0.000 0.445 218 C N -0.171 118.987 119.300 -0.237 0.000 2.693 218 C HA 0.286 4.746 4.460 0.000 0.000 0.286 218 C C 1.193 176.142 174.990 -0.068 0.000 1.277 218 C CA -0.614 58.246 59.018 -0.263 0.000 1.705 218 C CB -2.027 25.293 27.740 -0.701 0.000 1.879 218 C HN 0.671 nan 8.230 nan 0.000 0.607 219 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 219 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 219 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 219 Q CB 0.000 28.763 28.738 0.041 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481