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 3i9c_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA 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 0.000 176.065 176.300 -0.392 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.116 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 K N 0.220 120.050 120.400 -0.951 0.000 1.737 2 K HA -0.010 4.310 4.320 0.000 0.000 0.650 2 K C -0.061 176.071 176.600 -0.780 0.000 1.663 2 K CA 1.624 57.210 56.287 -1.169 0.000 1.222 2 K CB -0.487 31.772 32.500 -0.401 0.000 2.057 2 K HN 1.213 nan 8.250 nan 0.000 0.640 3 G N -0.430 108.159 108.800 -0.352 0.000 2.353 3 G HA2 0.450 4.410 3.960 0.000 0.000 0.308 3 G HA3 0.450 4.410 3.960 0.000 0.000 0.308 3 G C -1.425 173.543 174.900 0.113 0.000 1.418 3 G CA -0.589 44.514 45.100 0.006 0.000 0.966 3 G HN 1.115 nan 8.290 nan 0.000 0.638 4 I N -2.600 118.038 120.570 0.114 0.000 2.600 4 I HA 0.558 4.728 4.170 0.000 0.000 0.309 4 I C -1.233 174.847 176.117 -0.061 0.000 1.966 4 I CA -1.416 59.922 61.300 0.063 0.000 0.925 4 I CB 1.412 39.469 38.000 0.095 0.000 1.481 4 I HN 0.610 nan 8.210 nan 0.000 0.652 5 L N 1.134 122.222 121.223 -0.224 0.000 2.333 5 L HA 1.041 5.381 4.340 0.000 0.000 0.269 5 L C 0.246 176.540 176.870 -0.960 0.000 1.010 5 L CA -0.592 53.951 54.840 -0.495 0.000 0.818 5 L CB 1.779 43.559 42.059 -0.466 0.000 1.306 5 L HN 0.983 nan 8.230 nan 0.000 0.430 6 G N 0.206 108.494 108.800 -0.852 0.000 2.550 6 G HA2 0.616 4.576 3.960 0.000 0.000 0.293 6 G HA3 0.616 4.576 3.960 0.000 0.000 0.293 6 G C -1.264 173.508 174.900 -0.213 0.000 1.402 6 G CA -0.438 44.275 45.100 -0.645 0.000 0.784 6 G HN 0.480 nan 8.290 nan 0.000 0.482 7 V N -1.800 118.139 119.914 0.042 0.000 3.234 7 V HA 0.704 4.824 4.120 0.000 0.000 0.317 7 V C 1.311 177.423 176.094 0.031 0.000 1.147 7 V CA -0.611 61.742 62.300 0.090 0.000 1.037 7 V CB 1.790 33.715 31.823 0.171 0.000 1.148 7 V HN 0.803 nan 8.190 nan 0.000 0.455 8 K N 0.265 120.681 120.400 0.025 0.000 2.379 8 K HA 0.248 4.568 4.320 0.000 0.000 0.194 8 K C 0.700 177.304 176.600 0.007 0.000 1.031 8 K CA 0.972 57.261 56.287 0.004 0.000 1.037 8 K CB -0.152 32.345 32.500 -0.005 0.000 0.824 8 K HN 1.085 nan 8.250 nan 0.000 0.516 9 V N -2.853 117.073 119.914 0.021 0.000 0.691 9 V HA -0.352 3.768 4.120 0.000 0.000 0.092 9 V C 0.981 177.078 176.094 0.005 0.000 0.769 9 V CA 1.213 63.523 62.300 0.017 0.000 3.097 9 V CB -1.804 30.029 31.823 0.016 0.000 0.181 9 V HN 0.296 nan 8.190 nan 0.000 0.064 10 G N -0.733 108.067 108.800 0.001 0.000 3.414 10 G HA2 0.788 4.748 3.960 0.000 0.000 0.189 10 G HA3 0.788 4.748 3.960 0.000 0.000 0.189 10 G C -0.428 174.465 174.900 -0.012 0.000 1.329 10 G CA -0.039 45.058 45.100 -0.005 0.000 0.851 10 G HN 1.709 nan 8.290 nan 0.000 0.671 11 M N 0.190 119.782 119.600 -0.014 0.000 2.447 11 M HA 0.430 4.910 4.480 0.000 0.000 0.292 11 M C -1.140 175.145 176.300 -0.024 0.000 1.083 11 M CA -0.322 54.965 55.300 -0.022 0.000 0.907 11 M CB 1.736 34.320 32.600 -0.026 0.000 1.829 11 M HN 0.997 nan 8.290 nan 0.000 0.518 12 T N 0.426 114.960 114.554 -0.034 0.000 2.647 12 T HA 0.727 5.077 4.350 0.000 0.000 0.302 12 T C -1.477 173.181 174.700 -0.070 0.000 1.389 12 T CA -1.173 60.902 62.100 -0.041 0.000 1.037 12 T CB 1.358 70.211 68.868 -0.025 0.000 1.755 12 T HN 0.951 nan 8.240 nan 0.000 0.467 13 R N 0.147 120.588 120.500 -0.098 0.000 2.795 13 R HA 0.890 5.230 4.340 0.000 0.000 0.275 13 R C -0.765 175.396 176.300 -0.231 0.000 0.981 13 R CA -1.178 54.812 56.100 -0.183 0.000 0.917 13 R CB 1.747 31.898 30.300 -0.249 0.000 1.202 13 R HN 0.969 nan 8.270 nan 0.000 0.469 14 I N -2.155 118.240 120.570 -0.292 0.000 3.108 14 I HA 0.582 4.752 4.170 0.000 0.000 0.312 14 I C -1.295 174.578 176.117 -0.406 0.000 1.095 14 I CA -1.485 59.686 61.300 -0.215 0.000 1.000 14 I CB 2.249 40.213 38.000 -0.060 0.000 1.229 14 I HN 0.543 nan 8.210 nan 0.000 0.454 15 F N 2.571 122.521 119.950 -0.001 0.000 2.334 15 F HA 0.429 4.956 4.527 0.000 0.000 0.343 15 F C 0.695 176.494 175.800 -0.000 0.000 1.136 15 F CA -0.584 57.415 58.000 -0.001 0.000 1.237 15 F CB 0.330 39.329 39.000 -0.000 0.000 1.525 15 F HN 0.382 nan 8.300 nan 0.000 0.528 16 R N 3.053 123.602 120.500 0.082 0.000 3.206 16 R HA 0.025 4.365 4.340 0.000 0.000 0.209 16 R C -0.655 175.683 176.300 0.063 0.000 1.632 16 R CA 0.573 56.708 56.100 0.058 0.000 1.234 16 R CB -0.909 29.399 30.300 0.014 0.000 1.270 16 R HN 0.605 nan 8.270 nan 0.000 0.665 17 D N 2.436 122.887 120.400 0.084 0.000 3.360 17 D HA -0.135 4.505 4.640 0.000 0.000 0.253 17 D C -0.561 175.785 176.300 0.077 0.000 1.039 17 D CA 0.706 54.745 54.000 0.065 0.000 0.980 17 D CB -0.643 40.181 40.800 0.041 0.000 0.986 17 D HN 0.645 nan 8.370 nan 0.000 0.422 18 D N -0.198 120.262 120.400 0.100 0.000 2.955 18 D HA -0.248 4.392 4.640 0.000 0.000 0.226 18 D C -0.053 176.324 176.300 0.127 0.000 1.178 18 D CA 1.265 55.325 54.000 0.100 0.000 0.808 18 D CB -0.276 40.556 40.800 0.053 0.000 1.099 18 D HN 0.566 nan 8.370 nan 0.000 0.421 19 R N -0.697 119.895 120.500 0.153 0.000 2.533 19 R HA 0.711 5.051 4.340 0.000 0.000 0.288 19 R C -0.570 175.758 176.300 0.047 0.000 1.039 19 R CA -0.560 55.600 56.100 0.099 0.000 0.909 19 R CB 1.887 32.210 30.300 0.039 0.000 1.195 19 R HN 0.046 nan 8.270 nan 0.000 0.438 20 A N 2.679 125.472 122.820 -0.045 0.000 2.363 20 A HA 0.578 4.898 4.320 0.000 0.000 0.270 20 A C 0.047 177.474 177.584 -0.262 0.000 1.121 20 A CA -0.442 51.345 52.037 -0.415 0.000 0.800 20 A CB 0.604 19.356 19.000 -0.413 0.000 1.052 20 A HN 0.506 nan 8.150 nan 0.000 0.493 21 V N 0.170 119.904 119.914 -0.300 0.000 2.888 21 V HA 0.755 4.875 4.120 0.000 0.000 0.309 21 V C -2.972 173.023 176.094 -0.165 0.000 1.114 21 V CA -2.331 59.864 62.300 -0.174 0.000 0.940 21 V CB 2.050 33.805 31.823 -0.112 0.000 1.021 21 V HN 0.759 nan 8.190 nan 0.000 0.426 22 P HA 0.296 nan 4.420 nan 0.000 0.271 22 P C 0.333 177.586 177.300 -0.079 0.000 1.218 22 P CA 0.312 63.356 63.100 -0.093 0.000 0.780 22 P CB 1.923 33.580 31.700 -0.072 0.000 0.901 23 V N -1.302 118.571 119.914 -0.069 0.000 3.229 23 V HA 0.071 4.191 4.120 0.000 0.000 0.239 23 V C 1.640 177.705 176.094 -0.048 0.000 1.390 23 V CA 1.206 63.472 62.300 -0.057 0.000 1.231 23 V CB -0.966 30.826 31.823 -0.053 0.000 1.025 23 V HN 0.688 nan 8.190 nan 0.000 0.461 24 T N -1.221 113.308 114.554 -0.042 0.000 12.380 24 T HA -0.339 4.011 4.350 0.000 0.000 0.415 24 T C 0.660 175.344 174.700 -0.027 0.000 1.471 24 T CA 1.636 63.715 62.100 -0.035 0.000 2.420 24 T CB -2.089 66.755 68.868 -0.040 0.000 2.818 24 T HN 2.079 nan 8.240 nan 0.000 0.798 25 V N 0.334 120.231 119.914 -0.029 0.000 3.615 25 V HA -0.069 4.051 4.120 0.000 0.000 0.516 25 V C 1.206 177.289 176.094 -0.018 0.000 0.682 25 V CA 0.800 63.089 62.300 -0.018 0.000 2.071 25 V CB -0.956 30.864 31.823 -0.006 0.000 2.489 25 V HN 0.842 nan 8.190 nan 0.000 0.512 26 I N 0.240 120.805 120.570 -0.008 0.000 3.357 26 I HA 0.417 4.587 4.170 0.000 0.000 0.267 26 I C 0.294 176.424 176.117 0.022 0.000 1.061 26 I CA 0.430 61.725 61.300 -0.008 0.000 1.727 26 I CB 0.555 38.534 38.000 -0.035 0.000 1.756 26 I HN 0.894 nan 8.210 nan 0.000 0.402 27 L N 2.058 123.302 121.223 0.035 0.000 2.411 27 L HA -0.095 4.245 4.340 0.000 0.000 0.718 27 L C -0.704 176.224 176.870 0.096 0.000 1.181 27 L CA 0.473 55.359 54.840 0.078 0.000 1.407 27 L CB -1.080 41.038 42.059 0.097 0.000 2.162 27 L HN 0.316 nan 8.230 nan 0.000 0.965 28 A N 4.086 126.943 122.820 0.062 0.000 2.774 28 A HA 0.746 5.066 4.320 0.000 0.000 0.326 28 A C 1.300 178.972 177.584 0.146 0.000 1.478 28 A CA 0.184 52.216 52.037 -0.009 0.000 1.099 28 A CB -0.416 18.574 19.000 -0.018 0.000 1.148 28 A HN 1.636 nan 8.150 nan 0.000 0.519 29 G N 2.375 111.430 108.800 0.425 0.000 2.939 29 G HA2 0.188 4.148 3.960 0.000 0.000 0.257 29 G HA3 0.188 4.148 3.960 0.000 0.000 0.257 29 G C -1.585 173.489 174.900 0.291 0.000 1.259 29 G CA -0.499 44.850 45.100 0.415 0.000 0.928 29 G HN 0.534 nan 8.290 nan 0.000 0.615 30 P HA 0.112 nan 4.420 nan 0.000 0.232 30 P C 0.086 177.466 177.300 0.133 0.000 1.738 30 P CA -0.460 62.713 63.100 0.121 0.000 0.948 30 P CB -0.829 30.909 31.700 0.064 0.000 1.943 31 C N 3.442 122.864 119.300 0.202 0.000 2.437 31 C HA 0.003 4.463 4.460 0.000 0.000 0.399 31 C C -0.387 174.666 174.990 0.105 0.000 1.478 31 C CA -0.697 58.435 59.018 0.191 0.000 1.538 31 C CB -0.773 27.079 27.740 0.187 0.000 2.506 31 C HN 0.444 nan 8.230 nan 0.000 0.603 32 P HA 0.217 nan 4.420 nan 0.000 0.338 32 P C -0.324 177.015 177.300 0.065 0.000 1.428 32 P CA 0.432 63.555 63.100 0.038 0.000 0.867 32 P CB 0.574 32.260 31.700 -0.024 0.000 2.125 33 V N -0.245 119.727 119.914 0.096 0.000 3.029 33 V HA 0.054 4.174 4.120 0.000 0.000 0.253 33 V C 0.848 177.077 176.094 0.224 0.000 0.859 33 V CA -0.273 62.098 62.300 0.119 0.000 0.970 33 V CB 0.523 32.395 31.823 0.081 0.000 1.003 33 V HN 0.117 nan 8.190 nan 0.000 0.507 34 V N 3.986 124.003 119.914 0.173 0.000 2.220 34 V HA -0.087 4.033 4.120 0.000 0.000 0.242 34 V C 1.436 177.635 176.094 0.174 0.000 1.041 34 V CA 1.894 64.338 62.300 0.240 0.000 0.990 34 V CB -0.258 31.652 31.823 0.145 0.000 0.634 34 V HN 0.799 nan 8.190 nan 0.000 0.452 35 Q N -0.817 119.030 119.800 0.078 0.000 2.427 35 Q HA 0.574 4.914 4.340 0.000 0.000 0.232 35 Q C -0.569 175.401 176.000 -0.051 0.000 1.018 35 Q CA -0.703 55.103 55.803 0.005 0.000 0.965 35 Q CB 1.366 30.115 28.738 0.018 0.000 1.232 35 Q HN 0.359 nan 8.270 nan 0.000 0.510 36 R N 0.896 121.343 120.500 -0.088 0.000 2.837 36 R HA 0.200 4.540 4.340 0.000 0.000 0.245 36 R C -0.993 175.216 176.300 -0.152 0.000 1.712 36 R CA -0.481 55.544 56.100 -0.126 0.000 1.539 36 R CB 0.857 31.071 30.300 -0.143 0.000 1.490 36 R HN 0.378 nan 8.270 nan 0.000 0.667 37 R N 0.746 121.134 120.500 -0.186 0.000 2.474 37 R HA -0.071 4.269 4.340 0.000 0.000 0.275 37 R C -0.035 176.089 176.300 -0.293 0.000 0.945 37 R CA 0.805 56.719 56.100 -0.310 0.000 1.115 37 R CB 0.024 29.952 30.300 -0.620 0.000 0.874 37 R HN 0.155 nan 8.270 nan 0.000 0.421 38 T N 4.018 118.429 114.554 -0.237 0.000 2.863 38 T HA 0.275 4.625 4.350 0.000 0.000 0.285 38 T C -1.576 173.051 174.700 -0.122 0.000 1.009 38 T CA -1.672 60.332 62.100 -0.159 0.000 0.989 38 T CB 1.920 70.726 68.868 -0.103 0.000 1.004 38 T HN 0.359 nan 8.240 nan 0.000 0.455 39 P HA -0.095 nan 4.420 nan 0.000 0.227 39 P C 0.099 177.395 177.300 -0.007 0.000 1.145 39 P CA 1.206 64.288 63.100 -0.029 0.000 0.769 39 P CB 0.517 32.205 31.700 -0.020 0.000 0.769 40 E N -0.253 119.935 120.200 -0.019 0.000 2.941 40 E HA 0.101 4.451 4.350 0.000 0.000 0.180 40 E C 1.879 178.477 176.600 -0.003 0.000 1.130 40 E CA -0.182 56.215 56.400 -0.005 0.000 1.243 40 E CB -0.892 28.801 29.700 -0.012 0.000 1.582 40 E HN -0.066 nan 8.360 nan 0.000 0.499 41 K N 0.498 120.887 120.400 -0.019 0.000 2.228 41 K HA -0.247 4.073 4.320 0.000 0.000 0.205 41 K C 0.466 177.065 176.600 -0.002 0.000 1.045 41 K CA 2.011 58.289 56.287 -0.016 0.000 0.931 41 K CB 0.082 32.562 32.500 -0.033 0.000 0.727 41 K HN 0.149 nan 8.250 nan 0.000 0.458 42 D N -2.850 117.544 120.400 -0.011 0.000 2.526 42 D HA 0.084 4.724 4.640 0.000 0.000 0.293 42 D C 0.663 177.049 176.300 0.143 0.000 1.081 42 D CA 0.939 54.964 54.000 0.041 0.000 0.924 42 D CB 1.150 41.891 40.800 -0.098 0.000 1.498 42 D HN 0.333 nan 8.370 nan 0.000 0.497 43 G N 1.362 110.205 108.800 0.070 0.000 2.140 43 G HA2 -0.290 3.670 3.960 0.000 0.000 0.211 43 G HA3 -0.290 3.670 3.960 0.000 0.000 0.211 43 G C 0.355 175.396 174.900 0.234 0.000 1.013 43 G CA 0.817 45.993 45.100 0.126 0.000 0.705 43 G HN 0.445 nan 8.290 nan 0.000 0.508 44 Y N -3.629 116.674 120.300 0.006 0.000 2.506 44 Y HA 0.451 5.001 4.550 0.000 0.000 0.290 44 Y C 0.571 176.479 175.900 0.013 0.000 1.003 44 Y CA 0.452 58.558 58.100 0.011 0.000 1.082 44 Y CB -0.119 38.350 38.460 0.014 0.000 1.399 44 Y HN 0.853 nan 8.280 nan 0.000 0.586 45 T N 1.603 115.938 114.554 -0.364 0.000 0.564 45 T HA 0.335 4.685 4.350 0.000 0.000 0.771 45 T C -0.565 174.011 174.700 -0.207 0.000 0.992 45 T CA 0.779 62.734 62.100 -0.242 0.000 4.064 45 T CB -1.394 67.429 68.868 -0.075 0.000 2.295 45 T HN 1.757 nan 8.240 nan 0.000 0.396 46 A N 3.346 126.043 122.820 -0.206 0.000 2.601 46 A HA 0.606 4.926 4.320 0.000 0.000 0.303 46 A C -0.194 177.339 177.584 -0.086 0.000 1.004 46 A CA -0.387 51.608 52.037 -0.071 0.000 0.742 46 A CB 0.453 19.470 19.000 0.029 0.000 1.250 46 A HN 1.120 nan 8.150 nan 0.000 0.406 47 V N 0.996 120.884 119.914 -0.044 0.000 3.923 47 V HA 0.434 4.554 4.120 0.000 0.000 0.264 47 V C 1.514 177.611 176.094 0.005 0.000 0.897 47 V CA 0.964 63.221 62.300 -0.072 0.000 0.882 47 V CB 1.054 32.803 31.823 -0.122 0.000 1.206 47 V HN 1.105 nan 8.190 nan 0.000 0.396 48 Q N -2.334 117.482 119.800 0.026 0.000 2.439 48 Q HA 0.288 4.628 4.340 0.000 0.000 0.193 48 Q C 0.204 176.252 176.000 0.080 0.000 0.724 48 Q CA 0.303 56.144 55.803 0.062 0.000 0.919 48 Q CB 0.721 29.495 28.738 0.060 0.000 1.289 48 Q HN 0.628 nan 8.270 nan 0.000 0.440 49 L N -2.306 118.960 121.223 0.072 0.000 7.477 49 L HA -0.336 4.004 4.340 0.000 0.000 0.053 49 L C 0.811 177.736 176.870 0.093 0.000 1.621 49 L CA 0.921 55.815 54.840 0.089 0.000 1.472 49 L CB -1.958 40.166 42.059 0.109 0.000 2.899 49 L HN 0.552 nan 8.230 nan 0.000 1.166 50 G N -1.688 107.188 108.800 0.127 0.000 3.858 50 G HA2 0.384 4.344 3.960 0.000 0.000 0.114 50 G HA3 0.384 4.344 3.960 0.000 0.000 0.114 50 G C -0.490 174.550 174.900 0.234 0.000 1.120 50 G CA 0.516 45.688 45.100 0.121 0.000 1.226 50 G HN 1.482 nan 8.290 nan 0.000 0.471 51 F N 1.474 121.427 119.950 0.006 0.000 2.137 51 F HA -0.062 4.465 4.527 0.000 0.000 0.491 51 F C 0.037 175.841 175.800 0.006 0.000 1.255 51 F CA 0.085 58.092 58.000 0.011 0.000 1.583 51 F CB -0.910 38.106 39.000 0.025 0.000 2.521 51 F HN 1.053 nan 8.300 nan 0.000 0.727 52 L N 6.317 127.131 121.223 -0.682 0.000 2.349 52 L HA -0.126 4.214 4.340 0.000 0.000 0.689 52 L C -1.481 175.235 176.870 -0.256 0.000 1.055 52 L CA 0.055 54.549 54.840 -0.576 0.000 1.394 52 L CB -0.743 40.916 42.059 -0.667 0.000 2.124 52 L HN 0.528 nan 8.230 nan 0.000 0.975 53 P HA -0.203 nan 4.420 nan 0.000 0.215 53 P C 0.581 177.826 177.300 -0.092 0.000 1.153 53 P CA 1.080 64.110 63.100 -0.116 0.000 0.853 53 P CB 0.104 31.744 31.700 -0.101 0.000 0.788 54 Q N 1.508 121.248 119.800 -0.100 0.000 3.251 54 Q HA -0.102 4.238 4.340 0.000 0.000 0.380 54 Q C -0.259 175.710 176.000 -0.051 0.000 1.047 54 Q CA 1.454 57.213 55.803 -0.073 0.000 1.231 54 Q CB -0.725 27.965 28.738 -0.081 0.000 1.012 54 Q HN 0.341 nan 8.270 nan 0.000 0.438 55 N N 3.629 122.308 118.700 -0.035 0.000 4.849 55 N HA 0.058 4.798 4.740 0.000 0.000 0.165 55 N C -2.792 172.710 175.510 -0.014 0.000 1.128 55 N CA -0.685 52.353 53.050 -0.019 0.000 1.014 55 N CB 1.044 39.526 38.487 -0.009 0.000 1.597 55 N HN 0.081 nan 8.380 nan 0.000 0.955 56 P HA 0.131 nan 4.420 nan 0.000 0.225 56 P C -0.711 176.586 177.300 -0.006 0.000 1.768 56 P CA -0.069 63.024 63.100 -0.010 0.000 0.943 56 P CB -0.203 31.491 31.700 -0.010 0.000 1.936 57 K N 0.443 120.842 120.400 -0.003 0.000 5.294 57 K HA -0.193 4.127 4.320 0.000 0.000 0.344 57 K C -0.342 176.258 176.600 -0.000 0.000 0.909 57 K CA 0.661 56.949 56.287 0.001 0.000 1.081 57 K CB -1.335 31.164 32.500 -0.001 0.000 1.814 57 K HN 0.209 nan 8.250 nan 0.000 0.407 58 R N 1.338 121.840 120.500 0.002 0.000 2.308 58 R HA 0.147 4.487 4.340 0.000 0.000 0.325 58 R C 0.556 176.855 176.300 -0.001 0.000 1.161 58 R CA -0.815 55.286 56.100 0.001 0.000 1.022 58 R CB -0.049 30.253 30.300 0.003 0.000 1.091 58 R HN 0.314 nan 8.270 nan 0.000 0.497 59 V N 3.898 123.810 119.914 -0.004 0.000 4.996 59 V HA -0.373 3.747 4.120 0.000 0.000 0.173 59 V C 1.551 177.640 176.094 -0.009 0.000 0.715 59 V CA 1.338 63.634 62.300 -0.006 0.000 0.697 59 V CB -1.814 30.007 31.823 -0.004 0.000 0.505 59 V HN 0.689 nan 8.190 nan 0.000 0.519 60 N N 1.342 120.034 118.700 -0.013 0.000 2.141 60 N HA -0.012 4.728 4.740 0.000 0.000 0.187 60 N C 1.433 176.926 175.510 -0.029 0.000 1.066 60 N CA 0.752 53.789 53.050 -0.021 0.000 0.931 60 N CB -0.040 38.428 38.487 -0.032 0.000 1.086 60 N HN 0.404 nan 8.380 nan 0.000 0.471 61 R N -1.697 118.775 120.500 -0.046 0.000 2.308 61 R HA -0.058 4.282 4.340 0.000 0.000 0.304 61 R C -2.026 174.233 176.300 -0.068 0.000 0.439 61 R CA 0.953 57.025 56.100 -0.047 0.000 1.506 61 R CB -2.375 27.908 30.300 -0.029 0.000 1.566 61 R HN 0.433 nan 8.270 nan 0.000 0.340 62 P HA 0.104 nan 4.420 nan 0.000 0.235 62 P C 0.894 178.101 177.300 -0.155 0.000 1.725 62 P CA 0.212 63.267 63.100 -0.075 0.000 0.894 62 P CB -0.648 31.029 31.700 -0.038 0.000 1.704 63 L N -0.587 120.508 121.223 -0.213 0.000 2.711 63 L HA 0.067 4.407 4.340 0.000 0.000 0.242 63 L C 0.438 176.868 176.870 -0.733 0.000 1.153 63 L CA 0.240 54.821 54.840 -0.431 0.000 0.898 63 L CB -0.661 41.260 42.059 -0.230 0.000 1.044 63 L HN -0.051 nan 8.230 nan 0.000 0.437 64 K N -1.096 119.079 120.400 -0.376 0.000 1.662 64 K HA -0.249 4.071 4.320 0.000 0.000 0.637 64 K C 0.845 177.384 176.600 -0.102 0.000 1.779 64 K CA 0.815 56.987 56.287 -0.190 0.000 1.097 64 K CB -1.137 31.320 32.500 -0.071 0.000 1.876 64 K HN 0.356 nan 8.250 nan 0.000 0.629 65 G N 0.113 108.939 108.800 0.044 0.000 3.088 65 G HA2 -0.012 3.948 3.960 0.000 0.000 0.212 65 G HA3 -0.012 3.948 3.960 0.000 0.000 0.212 65 G C -0.472 174.544 174.900 0.192 0.000 1.173 65 G CA 0.394 45.546 45.100 0.086 0.000 0.779 65 G HN 0.650 nan 8.290 nan 0.000 0.540 66 H N 0.322 119.449 119.070 0.094 0.000 2.029 66 H HA -0.225 4.331 4.556 0.000 0.000 0.274 66 H C 1.051 176.420 175.328 0.069 0.000 0.671 66 H CA 0.114 56.206 56.048 0.073 0.000 1.279 66 H CB -0.245 29.509 29.762 -0.013 0.000 1.366 66 H HN 0.543 nan 8.280 nan 0.000 0.309 67 F N 1.749 121.752 119.950 0.089 0.000 2.772 67 F HA 0.271 4.798 4.527 0.000 0.000 0.302 67 F C 1.351 177.159 175.800 0.013 0.000 1.225 67 F CA 0.030 58.052 58.000 0.037 0.000 1.429 67 F CB -0.614 38.394 39.000 0.013 0.000 1.104 67 F HN 0.722 nan 8.300 nan 0.000 0.550 68 A N 0.207 122.761 122.820 -0.444 0.000 5.022 68 A HA -0.504 3.816 4.320 0.000 0.000 0.312 68 A C 1.513 178.676 177.584 -0.702 0.000 1.965 68 A CA 2.676 54.445 52.037 -0.446 0.000 0.712 68 A CB -2.205 16.670 19.000 -0.208 0.000 1.305 68 A HN 0.709 nan 8.150 nan 0.000 0.364 69 K N -3.249 116.853 120.400 -0.496 0.000 5.191 69 K HA -0.294 4.026 4.320 0.000 0.000 0.418 69 K C 1.334 177.783 176.600 -0.252 0.000 0.479 69 K CA 4.427 60.499 56.287 -0.358 0.000 1.786 69 K CB -1.910 30.314 32.500 -0.460 0.000 1.038 69 K HN 2.313 nan 8.250 nan 0.000 0.609 70 A N -2.918 119.718 122.820 -0.308 0.000 1.853 70 A HA 0.537 4.857 4.320 0.000 0.000 0.204 70 A C 2.178 179.628 177.584 -0.223 0.000 1.724 70 A CA 0.910 52.820 52.037 -0.211 0.000 1.105 70 A CB -0.206 18.677 19.000 -0.195 0.000 1.101 70 A HN 1.167 nan 8.150 nan 0.000 0.495 71 G N 0.066 108.661 108.800 -0.342 0.000 3.015 71 G HA2 -0.423 3.537 3.960 0.000 0.000 0.232 71 G HA3 -0.423 3.537 3.960 0.000 0.000 0.232 71 G C 1.379 176.204 174.900 -0.125 0.000 1.148 71 G CA 1.707 46.637 45.100 -0.283 0.000 0.851 71 G HN 1.072 nan 8.290 nan 0.000 0.555 72 V N 1.350 121.208 119.914 -0.094 0.000 2.909 72 V HA 0.003 4.123 4.120 0.000 0.000 0.265 72 V C 1.050 177.133 176.094 -0.018 0.000 1.128 72 V CA 2.188 64.465 62.300 -0.039 0.000 1.149 72 V CB -1.156 30.634 31.823 -0.056 0.000 0.725 72 V HN 0.922 nan 8.190 nan 0.000 0.511 73 E N -0.183 119.977 120.200 -0.067 0.000 7.670 73 E HA -0.176 4.174 4.350 0.000 0.000 0.463 73 E C -2.491 174.097 176.600 -0.020 0.000 0.435 73 E CA 0.081 56.472 56.400 -0.016 0.000 0.770 73 E CB 0.018 29.832 29.700 0.189 0.000 0.972 73 E HN 0.348 nan 8.360 nan 0.000 0.272 74 P HA 0.013 nan 4.420 nan 0.000 0.276 74 P C 0.914 178.211 177.300 -0.006 0.000 1.230 74 P CA -0.146 62.937 63.100 -0.030 0.000 0.776 74 P CB 1.170 32.881 31.700 0.018 0.000 0.888 75 V N 2.571 122.460 119.914 -0.042 0.000 2.568 75 V HA -0.149 3.971 4.120 0.000 0.000 0.253 75 V C 1.296 177.404 176.094 0.024 0.000 1.072 75 V CA 1.649 63.940 62.300 -0.015 0.000 1.084 75 V CB -1.329 30.471 31.823 -0.038 0.000 0.676 75 V HN 0.505 nan 8.190 nan 0.000 0.469 76 R N 0.269 120.800 120.500 0.051 0.000 2.369 76 R HA 0.460 4.800 4.340 0.000 0.000 0.310 76 R C -0.201 176.172 176.300 0.121 0.000 1.141 76 R CA -0.282 55.885 56.100 0.112 0.000 1.116 76 R CB 0.189 30.616 30.300 0.211 0.000 1.135 76 R HN 0.340 nan 8.270 nan 0.000 0.529 77 I N 6.507 127.131 120.570 0.089 0.000 3.352 77 I HA -0.196 3.974 4.170 0.000 0.000 0.289 77 I C 0.744 176.921 176.117 0.100 0.000 1.203 77 I CA 0.471 61.825 61.300 0.090 0.000 1.454 77 I CB -0.740 37.304 38.000 0.073 0.000 1.519 77 I HN 0.526 nan 8.210 nan 0.000 0.628 78 L N 4.065 125.356 121.223 0.113 0.000 4.110 78 L HA -0.239 4.101 4.340 0.000 0.000 0.521 78 L C 0.667 177.595 176.870 0.096 0.000 1.196 78 L CA 0.381 55.289 54.840 0.113 0.000 0.615 78 L CB -0.132 41.990 42.059 0.105 0.000 0.738 78 L HN 0.507 nan 8.230 nan 0.000 0.985 79 R N 1.812 122.366 120.500 0.090 0.000 2.424 79 R HA 0.477 4.817 4.340 0.000 0.000 0.166 79 R C 0.836 177.191 176.300 0.092 0.000 1.347 79 R CA 0.243 56.391 56.100 0.080 0.000 1.274 79 R CB -0.205 30.133 30.300 0.064 0.000 1.949 79 R HN 0.859 nan 8.270 nan 0.000 0.537 80 E N -1.270 118.989 120.200 0.100 0.000 2.624 80 E HA 0.221 4.571 4.350 0.000 0.000 0.192 80 E C 0.121 176.807 176.600 0.143 0.000 0.961 80 E CA 0.294 56.764 56.400 0.117 0.000 1.632 80 E CB 0.978 30.762 29.700 0.141 0.000 2.082 80 E HN 0.210 nan 8.360 nan 0.000 1.040 81 I N -0.283 120.372 120.570 0.141 0.000 4.788 81 I HA -0.361 3.809 4.170 0.000 0.000 0.041 81 I C 0.263 176.478 176.117 0.162 0.000 0.631 81 I CA 1.883 63.284 61.300 0.169 0.000 0.589 81 I CB -1.251 36.937 38.000 0.313 0.000 0.571 81 I HN 0.410 nan 8.210 nan 0.000 0.153 82 R N 1.256 121.870 120.500 0.191 0.000 1.229 82 R HA -0.064 4.276 4.340 0.000 0.000 0.432 82 R C -0.270 176.137 176.300 0.178 0.000 1.340 82 R CA 1.048 57.256 56.100 0.180 0.000 0.868 82 R CB -1.102 29.294 30.300 0.159 0.000 2.836 82 R HN 0.631 nan 8.270 nan 0.000 0.534 83 D N 1.225 121.714 120.400 0.148 0.000 2.737 83 D HA -0.255 4.385 4.640 0.000 0.000 0.233 83 D C -0.525 175.894 176.300 0.198 0.000 1.155 83 D CA 2.267 56.344 54.000 0.128 0.000 0.667 83 D CB -0.940 39.925 40.800 0.107 0.000 1.060 83 D HN 0.391 nan 8.370 nan 0.000 0.427 84 F N 0.471 120.424 119.950 0.005 0.000 2.539 84 F HA 0.442 4.969 4.527 0.000 0.000 0.318 84 F C -0.969 174.821 175.800 -0.017 0.000 1.135 84 F CA -1.069 56.930 58.000 -0.002 0.000 0.915 84 F CB 1.422 40.427 39.000 0.007 0.000 1.176 84 F HN -0.186 nan 8.300 nan 0.000 0.440 85 N N 8.005 126.536 118.700 -0.282 0.000 2.533 85 N HA 0.398 5.138 4.740 0.000 0.000 0.289 85 N C -3.019 172.233 175.510 -0.430 0.000 1.103 85 N CA -1.087 51.702 53.050 -0.435 0.000 0.877 85 N CB 2.588 40.966 38.487 -0.182 0.000 1.419 85 N HN 0.490 nan 8.380 nan 0.000 0.517 86 P HA 0.353 nan 4.420 nan 0.000 0.314 86 P C -0.411 176.791 177.300 -0.163 0.000 1.306 86 P CA -0.239 62.685 63.100 -0.294 0.000 0.782 86 P CB 0.955 32.455 31.700 -0.334 0.000 1.337 87 E N -0.835 119.310 120.200 -0.091 0.000 2.330 87 E HA 0.272 4.622 4.350 0.000 0.000 0.210 87 E C 0.719 177.281 176.600 -0.064 0.000 1.256 87 E CA -0.587 55.775 56.400 -0.063 0.000 1.346 87 E CB -1.432 28.248 29.700 -0.034 0.000 1.308 87 E HN 0.589 nan 8.360 nan 0.000 0.441 88 G N 1.832 110.573 108.800 -0.098 0.000 2.816 88 G HA2 -0.246 3.714 3.960 0.000 0.000 0.341 88 G HA3 -0.246 3.714 3.960 0.000 0.000 0.341 88 G C -0.075 174.814 174.900 -0.019 0.000 0.171 88 G CA 1.011 46.065 45.100 -0.076 0.000 1.218 88 G HN 0.584 nan 8.290 nan 0.000 0.433 89 D N 0.209 120.613 120.400 0.006 0.000 3.091 89 D HA 0.202 4.842 4.640 0.000 0.000 0.306 89 D C 0.219 176.540 176.300 0.035 0.000 1.660 89 D CA 0.516 54.536 54.000 0.034 0.000 0.795 89 D CB -0.089 40.721 40.800 0.017 0.000 1.331 89 D HN 0.574 nan 8.370 nan 0.000 0.490 90 T N -0.216 114.362 114.554 0.039 0.000 2.506 90 T HA -0.155 4.195 4.350 0.000 0.000 0.515 90 T C -0.148 174.574 174.700 0.037 0.000 0.826 90 T CA 0.334 62.458 62.100 0.040 0.000 2.733 90 T CB -1.046 67.840 68.868 0.030 0.000 1.744 90 T HN 0.261 nan 8.240 nan 0.000 0.548 91 V N 5.763 125.704 119.914 0.045 0.000 2.475 91 V HA 0.353 4.473 4.120 0.000 0.000 0.292 91 V C 1.600 177.724 176.094 0.051 0.000 1.003 91 V CA 1.448 63.781 62.300 0.053 0.000 1.120 91 V CB 0.462 32.347 31.823 0.104 0.000 0.937 91 V HN 1.095 nan 8.190 nan 0.000 0.476 92 T N 4.849 119.420 114.554 0.029 0.000 4.842 92 T HA 0.065 4.415 4.350 0.000 0.000 0.411 92 T C 0.948 175.667 174.700 0.031 0.000 1.089 92 T CA 0.862 62.981 62.100 0.030 0.000 0.931 92 T CB 0.246 69.123 68.868 0.016 0.000 1.582 92 T HN 0.506 nan 8.240 nan 0.000 0.470 93 V N 0.539 120.471 119.914 0.031 0.000 3.556 93 V HA 0.241 4.361 4.120 0.000 0.000 0.287 93 V C 1.519 177.630 176.094 0.028 0.000 1.422 93 V CA 0.099 62.431 62.300 0.054 0.000 1.038 93 V CB -0.268 31.604 31.823 0.081 0.000 0.850 93 V HN 0.765 nan 8.190 nan 0.000 0.437 94 E N 0.567 120.760 120.200 -0.012 0.000 2.321 94 E HA 0.106 4.456 4.350 0.000 0.000 0.189 94 E C 1.135 177.664 176.600 -0.119 0.000 1.125 94 E CA 0.032 56.415 56.400 -0.028 0.000 1.005 94 E CB 0.060 29.753 29.700 -0.010 0.000 1.140 94 E HN 0.540 nan 8.360 nan 0.000 0.457 95 I N -0.210 120.184 120.570 -0.294 0.000 3.059 95 I HA -0.028 4.142 4.170 0.000 0.000 0.270 95 I C 0.118 175.816 176.117 -0.698 0.000 1.238 95 I CA 0.562 61.532 61.300 -0.550 0.000 1.478 95 I CB -0.039 37.440 38.000 -0.867 0.000 1.097 95 I HN -0.015 nan 8.210 nan 0.000 0.455 96 F N 1.142 121.082 119.950 -0.017 0.000 2.482 96 F HA 0.574 5.101 4.527 0.000 0.000 0.331 96 F C 0.324 176.116 175.800 -0.014 0.000 1.115 96 F CA -1.222 56.764 58.000 -0.024 0.000 0.955 96 F CB 1.141 40.121 39.000 -0.033 0.000 1.136 96 F HN -0.277 nan 8.300 nan 0.000 0.452 97 K N 3.199 123.701 120.400 0.170 0.000 2.270 97 K HA 0.441 4.761 4.320 0.000 0.000 0.255 97 K C -2.743 173.903 176.600 0.077 0.000 0.936 97 K CA -2.045 54.297 56.287 0.093 0.000 0.809 97 K CB 1.826 34.359 32.500 0.055 0.000 1.131 97 K HN 0.193 nan 8.250 nan 0.000 0.427 98 P HA -0.135 nan 4.420 nan 0.000 0.253 98 P C 0.475 177.788 177.300 0.023 0.000 1.159 98 P CA 1.311 64.430 63.100 0.031 0.000 0.779 98 P CB 0.215 31.930 31.700 0.025 0.000 0.745 99 G N 2.372 111.179 108.800 0.012 0.000 2.336 99 G HA2 -0.162 3.798 3.960 0.000 0.000 0.194 99 G HA3 -0.162 3.798 3.960 0.000 0.000 0.194 99 G C -0.029 174.874 174.900 0.005 0.000 0.999 99 G CA -0.526 44.578 45.100 0.006 0.000 0.669 99 G HN 0.506 nan 8.290 nan 0.000 0.482 100 E N 1.379 121.590 120.200 0.017 0.000 2.338 100 E HA 0.456 4.806 4.350 0.000 0.000 0.272 100 E C 0.241 176.826 176.600 -0.025 0.000 1.029 100 E CA -0.470 55.943 56.400 0.021 0.000 0.872 100 E CB 0.677 30.428 29.700 0.086 0.000 1.015 100 E HN 0.056 nan 8.360 nan 0.000 0.417 101 R N 1.654 122.137 120.500 -0.029 0.000 2.357 101 R HA 0.342 4.682 4.340 0.000 0.000 0.296 101 R C -0.256 175.988 176.300 -0.092 0.000 1.052 101 R CA -0.393 55.671 56.100 -0.059 0.000 0.988 101 R CB 0.954 31.230 30.300 -0.040 0.000 1.025 101 R HN 0.435 nan 8.270 nan 0.000 0.469 102 V N -1.339 118.490 119.914 -0.142 0.000 3.130 102 V HA 0.585 4.705 4.120 0.000 0.000 0.310 102 V C -0.820 175.186 176.094 -0.147 0.000 1.158 102 V CA -1.156 61.030 62.300 -0.191 0.000 1.029 102 V CB 2.971 34.563 31.823 -0.384 0.000 1.057 102 V HN 0.491 nan 8.190 nan 0.000 0.436 103 D N 1.195 121.515 120.400 -0.134 0.000 2.256 103 D HA 0.678 5.318 4.640 0.000 0.000 0.246 103 D C -0.764 175.470 176.300 -0.110 0.000 1.042 103 D CA -0.122 53.820 54.000 -0.098 0.000 0.841 103 D CB 2.270 43.031 40.800 -0.065 0.000 1.223 103 D HN 0.552 nan 8.370 nan 0.000 0.470 104 V N 1.680 121.537 119.914 -0.096 0.000 2.513 104 V HA 0.467 4.587 4.120 0.000 0.000 0.299 104 V C 0.175 176.228 176.094 -0.068 0.000 1.035 104 V CA -0.499 61.745 62.300 -0.093 0.000 0.889 104 V CB 2.012 33.777 31.823 -0.097 0.000 0.988 104 V HN 0.508 nan 8.190 nan 0.000 0.440 105 T N 3.490 118.008 114.554 -0.061 0.000 2.786 105 T HA 0.765 5.115 4.350 0.000 0.000 0.283 105 T C 0.232 174.903 174.700 -0.048 0.000 0.992 105 T CA -0.338 61.734 62.100 -0.047 0.000 0.954 105 T CB 1.502 70.349 68.868 -0.035 0.000 0.934 105 T HN 1.067 nan 8.240 nan 0.000 0.440 106 G N 1.304 110.075 108.800 -0.047 0.000 2.727 106 G HA2 0.628 4.588 3.960 0.000 0.000 0.289 106 G HA3 0.628 4.588 3.960 0.000 0.000 0.289 106 G C -1.091 173.780 174.900 -0.048 0.000 1.418 106 G CA -0.640 44.432 45.100 -0.046 0.000 0.818 106 G HN 0.528 nan 8.290 nan 0.000 0.486 107 T N 1.134 115.660 114.554 -0.047 0.000 2.799 107 T HA 0.529 4.879 4.350 0.000 0.000 0.286 107 T C 0.778 175.433 174.700 -0.074 0.000 0.973 107 T CA -0.190 61.875 62.100 -0.058 0.000 1.035 107 T CB 1.046 69.886 68.868 -0.047 0.000 0.932 107 T HN 0.901 nan 8.240 nan 0.000 0.469 108 S N 3.651 119.289 115.700 -0.103 0.000 2.576 108 S HA 0.285 4.755 4.470 0.000 0.000 0.276 108 S C 0.044 174.563 174.600 -0.135 0.000 1.339 108 S CA -0.905 57.217 58.200 -0.131 0.000 1.039 108 S CB 0.203 63.287 63.200 -0.194 0.000 0.902 108 S HN 0.563 nan 8.310 nan 0.000 0.516 109 K N 1.628 121.956 120.400 -0.121 0.000 2.511 109 K HA 0.085 4.405 4.320 0.000 0.000 0.280 109 K C 0.793 177.313 176.600 -0.135 0.000 1.008 109 K CA 0.571 56.795 56.287 -0.104 0.000 1.050 109 K CB -0.102 32.350 32.500 -0.079 0.000 0.889 109 K HN 0.811 nan 8.250 nan 0.000 0.484 110 G N 3.444 112.178 108.800 -0.111 0.000 2.508 110 G HA2 -0.036 3.924 3.960 0.000 0.000 0.301 110 G HA3 -0.036 3.924 3.960 0.000 0.000 0.301 110 G C 0.566 175.406 174.900 -0.100 0.000 0.965 110 G CA -0.481 44.544 45.100 -0.125 0.000 1.339 110 G HN 0.617 nan 8.290 nan 0.000 0.455 111 R N 2.366 122.811 120.500 -0.092 0.000 2.323 111 R HA 0.143 4.483 4.340 0.000 0.000 0.198 111 R C 1.871 178.172 176.300 0.001 0.000 0.988 111 R CA 0.362 56.458 56.100 -0.007 0.000 1.041 111 R CB -0.075 30.291 30.300 0.110 0.000 0.926 111 R HN 0.756 nan 8.270 nan 0.000 0.476 112 G N 2.068 110.812 108.800 -0.093 0.000 2.574 112 G HA2 -0.366 3.594 3.960 0.000 0.000 0.286 112 G HA3 -0.366 3.594 3.960 0.000 0.000 0.286 112 G C -0.307 174.592 174.900 -0.002 0.000 1.212 112 G CA 0.068 45.066 45.100 -0.171 0.000 0.979 112 G HN 0.388 nan 8.290 nan 0.000 0.557 113 F N 2.967 122.956 119.950 0.065 0.000 2.462 113 F HA 0.568 5.095 4.527 0.000 0.000 0.354 113 F C 0.850 176.695 175.800 0.075 0.000 1.192 113 F CA 0.029 58.179 58.000 0.250 0.000 1.173 113 F CB -0.012 39.127 39.000 0.231 0.000 1.402 113 F HN 0.740 nan 8.300 nan 0.000 0.595 114 A N 5.062 128.024 122.820 0.237 0.000 2.249 114 A HA 0.586 4.906 4.320 0.000 0.000 0.314 114 A C 0.535 178.127 177.584 0.013 0.000 1.290 114 A CA -0.194 51.898 52.037 0.091 0.000 0.893 114 A CB 0.189 19.170 19.000 -0.033 0.000 1.165 114 A HN 0.844 nan 8.150 nan 0.000 0.530 115 G N 0.682 109.505 108.800 0.038 0.000 2.732 115 G HA2 0.365 4.325 3.960 0.000 0.000 0.244 115 G HA3 0.365 4.325 3.960 0.000 0.000 0.244 115 G C 0.291 175.095 174.900 -0.160 0.000 1.226 115 G CA -0.158 44.928 45.100 -0.023 0.000 0.860 115 G HN 1.015 nan 8.290 nan 0.000 0.583 116 V N 2.848 122.648 119.914 -0.190 0.000 2.843 116 V HA 0.345 4.465 4.120 0.000 0.000 0.305 116 V C 0.840 176.798 176.094 -0.226 0.000 1.065 116 V CA 0.859 62.956 62.300 -0.338 0.000 1.116 116 V CB 0.864 32.348 31.823 -0.566 0.000 0.968 116 V HN 1.170 nan 8.190 nan 0.000 0.487 117 M N 5.660 125.153 119.600 -0.178 0.000 3.277 117 M HA -0.133 4.347 4.480 0.000 0.000 0.178 117 M C 0.015 176.261 176.300 -0.090 0.000 1.277 117 M CA 1.229 56.524 55.300 -0.009 0.000 0.842 117 M CB -0.912 31.726 32.600 0.064 0.000 1.365 117 M HN 0.901 nan 8.290 nan 0.000 0.662 118 K N -0.075 120.214 120.400 -0.184 0.000 1.326 118 K HA 0.098 4.418 4.320 0.000 0.000 0.093 118 K C 0.788 177.064 176.600 -0.539 0.000 2.487 118 K CA 0.837 56.980 56.287 -0.240 0.000 1.057 118 K CB -0.619 31.764 32.500 -0.196 0.000 2.770 118 K HN 0.604 nan 8.250 nan 0.000 0.335 119 R N -0.462 119.613 120.500 -0.709 0.000 2.052 119 R HA 0.118 4.458 4.340 0.000 0.000 0.224 119 R C 0.988 176.630 176.300 -1.096 0.000 1.149 119 R CA 1.746 57.058 56.100 -1.313 0.000 0.962 119 R CB -0.089 29.462 30.300 -1.247 0.000 0.856 119 R HN 0.238 nan 8.270 nan 0.000 0.433 120 W N 0.570 121.685 121.300 -0.309 0.000 2.966 120 W HA 0.235 4.895 4.660 0.000 0.000 0.406 120 W C -0.059 176.532 176.519 0.121 0.000 1.027 120 W CA -0.442 56.851 57.345 -0.086 0.000 1.930 120 W CB 0.055 29.473 29.460 -0.070 0.000 1.144 120 W HN 0.320 nan 8.180 nan 0.000 0.626 121 N N -1.484 117.329 118.700 0.189 0.000 2.900 121 N HA -0.266 4.474 4.740 0.000 0.000 0.240 121 N C 0.012 175.714 175.510 0.320 0.000 0.953 121 N CA 0.894 54.066 53.050 0.204 0.000 0.950 121 N CB -1.919 36.675 38.487 0.179 0.000 1.102 121 N HN -0.025 nan 8.380 nan 0.000 0.593 122 F N 0.385 120.396 119.950 0.102 0.000 2.669 122 F HA 0.042 4.569 4.527 0.000 0.000 0.344 122 F C 1.878 177.712 175.800 0.056 0.000 1.161 122 F CA 0.512 58.560 58.000 0.080 0.000 1.377 122 F CB 0.114 39.167 39.000 0.088 0.000 1.047 122 F HN 0.166 nan 8.300 nan 0.000 0.627 123 A N 1.522 124.467 122.820 0.208 0.000 2.303 123 A HA 0.475 4.795 4.320 0.000 0.000 0.217 123 A C 1.227 178.895 177.584 0.141 0.000 1.205 123 A CA 0.470 52.587 52.037 0.134 0.000 0.875 123 A CB -1.022 18.023 19.000 0.074 0.000 0.910 123 A HN 1.416 nan 8.150 nan 0.000 0.501 124 G N -0.828 108.085 108.800 0.189 0.000 2.960 124 G HA2 0.164 4.124 3.960 0.000 0.000 0.267 124 G HA3 0.164 4.124 3.960 0.000 0.000 0.267 124 G C 0.612 175.592 174.900 0.133 0.000 1.492 124 G CA -0.224 44.982 45.100 0.177 0.000 0.953 124 G HN 1.325 nan 8.290 nan 0.000 0.555 125 G N -0.181 108.698 108.800 0.133 0.000 2.611 125 G HA2 0.570 4.530 3.960 0.000 0.000 0.273 125 G HA3 0.570 4.530 3.960 0.000 0.000 0.273 125 G C -2.105 172.871 174.900 0.127 0.000 1.305 125 G CA -0.216 44.947 45.100 0.105 0.000 1.010 125 G HN 0.714 nan 8.290 nan 0.000 0.509 126 P HA 0.187 nan 4.420 nan 0.000 0.271 126 P C -0.047 177.395 177.300 0.236 0.000 1.216 126 P CA -0.207 62.987 63.100 0.157 0.000 0.771 126 P CB 1.035 32.825 31.700 0.149 0.000 0.864 127 D N -0.135 120.371 120.400 0.177 0.000 2.264 127 D HA -0.069 4.571 4.640 0.000 0.000 0.208 127 D C 1.151 177.521 176.300 0.116 0.000 0.966 127 D CA 1.400 55.474 54.000 0.123 0.000 0.864 127 D CB 0.325 41.146 40.800 0.035 0.000 0.933 127 D HN 0.249 nan 8.370 nan 0.000 0.499 128 S N -2.691 113.091 115.700 0.136 0.000 4.383 128 S HA 0.201 4.671 4.470 0.000 0.000 0.216 128 S C 0.586 175.263 174.600 0.128 0.000 1.122 128 S CA -0.265 57.982 58.200 0.079 0.000 1.745 128 S CB 0.074 63.239 63.200 -0.058 0.000 1.094 128 S HN 0.163 nan 8.310 nan 0.000 0.754 129 H N -0.211 118.896 119.070 0.063 0.000 1.452 129 H HA -0.254 4.302 4.556 0.000 0.000 0.090 129 H C 1.527 176.887 175.328 0.054 0.000 1.246 129 H CA 2.370 58.448 56.048 0.049 0.000 1.901 129 H CB -1.561 28.224 29.762 0.039 0.000 2.257 129 H HN 0.668 nan 8.280 nan 0.000 0.961 130 G N 0.846 109.770 108.800 0.208 0.000 2.545 130 G HA2 0.329 4.289 3.960 0.000 0.000 0.212 130 G HA3 0.329 4.289 3.960 0.000 0.000 0.212 130 G C 0.931 175.904 174.900 0.122 0.000 1.144 130 G CA 1.657 46.831 45.100 0.123 0.000 0.813 130 G HN 1.043 nan 8.290 nan 0.000 0.531 131 A N -0.160 122.740 122.820 0.133 0.000 5.649 131 A HA -0.224 4.096 4.320 0.000 0.000 0.334 131 A C 0.857 178.472 177.584 0.051 0.000 1.768 131 A CA 1.900 54.000 52.037 0.106 0.000 0.782 131 A CB -1.442 17.741 19.000 0.305 0.000 1.376 131 A HN 1.978 nan 8.150 nan 0.000 0.413 132 H N -0.811 118.159 119.070 -0.166 0.000 3.610 132 H HA -0.105 4.451 4.556 0.000 0.000 0.385 132 H C 0.293 175.462 175.328 -0.264 0.000 1.337 132 H CA 1.228 57.184 56.048 -0.153 0.000 1.458 132 H CB -1.470 28.245 29.762 -0.079 0.000 1.414 132 H HN 1.112 nan 8.280 nan 0.000 0.466 133 K N 1.562 121.645 120.400 -0.530 0.000 3.069 133 K HA -0.172 4.148 4.320 0.000 0.000 0.267 133 K C 1.267 177.652 176.600 -0.359 0.000 1.082 133 K CA 1.273 57.330 56.287 -0.384 0.000 0.782 133 K CB -0.966 31.312 32.500 -0.369 0.000 1.230 133 K HN 0.499 nan 8.250 nan 0.000 0.488 134 I N -4.138 116.188 120.570 -0.408 0.000 4.263 134 I HA 0.091 4.261 4.170 0.000 0.000 0.335 134 I C 1.105 177.249 176.117 0.045 0.000 1.389 134 I CA -0.081 61.134 61.300 -0.142 0.000 1.156 134 I CB -0.472 37.438 38.000 -0.150 0.000 1.510 134 I HN 0.079 nan 8.210 nan 0.000 0.566 135 H N 3.121 122.269 119.070 0.130 0.000 2.523 135 H HA -0.038 4.518 4.556 0.000 0.000 0.296 135 H C 0.527 175.925 175.328 0.117 0.000 1.106 135 H CA 1.281 57.391 56.048 0.104 0.000 1.230 135 H CB 0.024 29.827 29.762 0.068 0.000 1.359 135 H HN 0.553 nan 8.280 nan 0.000 0.552 136 R N -0.022 120.629 120.500 0.252 0.000 2.599 136 R HA 0.166 4.506 4.340 0.000 0.000 0.451 136 R C -0.385 175.958 176.300 0.072 0.000 0.988 136 R CA -0.157 56.031 56.100 0.146 0.000 1.085 136 R CB 0.895 31.246 30.300 0.084 0.000 1.452 136 R HN 0.268 nan 8.270 nan 0.000 0.596 137 H N 1.083 120.202 119.070 0.082 0.000 2.496 137 H HA 0.164 4.720 4.556 0.000 0.000 0.342 137 H C -1.327 174.088 175.328 0.144 0.000 1.170 137 H CA -1.673 54.426 56.048 0.085 0.000 1.274 137 H CB 1.848 31.641 29.762 0.052 0.000 1.538 137 H HN -0.074 nan 8.280 nan 0.000 0.542 138 P HA -0.086 nan 4.420 nan 0.000 0.222 138 P C 0.831 178.301 177.300 0.284 0.000 1.147 138 P CA 1.450 64.747 63.100 0.327 0.000 0.790 138 P CB 0.813 32.651 31.700 0.231 0.000 0.780 139 G N -0.100 108.819 108.800 0.198 0.000 2.488 139 G HA2 -0.213 3.747 3.960 0.000 0.000 0.237 139 G HA3 -0.213 3.747 3.960 0.000 0.000 0.237 139 G C -0.339 174.609 174.900 0.079 0.000 1.209 139 G CA 0.024 45.191 45.100 0.111 0.000 0.929 139 G HN 0.549 nan 8.290 nan 0.000 0.578 140 S N -0.072 115.649 115.700 0.035 0.000 2.586 140 S HA 0.625 5.095 4.470 0.000 0.000 0.274 140 S C 1.570 176.174 174.600 0.005 0.000 1.281 140 S CA 0.280 58.487 58.200 0.011 0.000 1.035 140 S CB 0.845 64.035 63.200 -0.016 0.000 0.962 140 S HN 1.566 nan 8.310 nan 0.000 0.512 141 I N 1.270 121.831 120.570 -0.015 0.000 4.323 141 I HA 0.531 4.701 4.170 0.000 0.000 0.328 141 I C 0.740 176.776 176.117 -0.135 0.000 1.310 141 I CA -0.338 60.937 61.300 -0.041 0.000 1.186 141 I CB 0.025 38.017 38.000 -0.013 0.000 1.130 141 I HN 0.611 nan 8.210 nan 0.000 0.411 142 G N 0.802 109.525 108.800 -0.128 0.000 3.247 142 G HA2 0.461 4.421 3.960 0.000 0.000 0.226 142 G HA3 0.461 4.421 3.960 0.000 0.000 0.226 142 G C -0.867 173.951 174.900 -0.137 0.000 1.220 142 G CA -0.424 44.561 45.100 -0.191 0.000 0.875 142 G HN 0.245 nan 8.290 nan 0.000 0.606 143 N N -1.789 116.841 118.700 -0.117 0.000 2.262 143 N HA 0.441 5.181 4.740 0.000 0.000 0.145 143 N C 0.692 176.176 175.510 -0.043 0.000 1.399 143 N CA -0.695 52.317 53.050 -0.063 0.000 1.086 143 N CB 0.766 39.228 38.487 -0.042 0.000 1.203 143 N HN 0.163 nan 8.380 nan 0.000 0.365 144 R N 0.559 121.041 120.500 -0.030 0.000 2.936 144 R HA 0.316 4.656 4.340 0.000 0.000 0.095 144 R C 0.188 176.478 176.300 -0.017 0.000 0.565 144 R CA -0.341 55.746 56.100 -0.022 0.000 0.363 144 R CB -0.349 29.942 30.300 -0.014 0.000 0.398 144 R HN 0.000 nan 8.270 nan 0.000 0.321 145 K N 1.141 121.536 120.400 -0.009 0.000 2.442 145 K HA -0.013 4.307 4.320 0.000 0.000 0.198 145 K C -0.188 176.413 176.600 0.000 0.000 1.042 145 K CA 1.153 57.437 56.287 -0.005 0.000 0.958 145 K CB 0.037 32.536 32.500 -0.003 0.000 0.766 145 K HN 0.490 nan 8.250 nan 0.000 0.474 146 T N -1.993 112.563 114.554 0.003 0.000 2.881 146 T HA 0.262 4.612 4.350 0.000 0.000 0.291 146 T C -1.834 172.880 174.700 0.023 0.000 0.990 146 T CA -1.676 60.433 62.100 0.015 0.000 0.976 146 T CB 1.940 70.819 68.868 0.018 0.000 0.970 146 T HN -0.168 nan 8.240 nan 0.000 0.438 147 P HA 0.124 nan 4.420 nan 0.000 0.221 147 P C 1.244 178.556 177.300 0.020 0.000 1.150 147 P CA 1.372 64.500 63.100 0.046 0.000 0.800 147 P CB -0.315 31.442 31.700 0.096 0.000 0.787 148 G N 0.740 109.539 108.800 -0.001 0.000 2.141 148 G HA2 -0.200 3.760 3.960 0.000 0.000 0.231 148 G HA3 -0.200 3.760 3.960 0.000 0.000 0.231 148 G C 0.240 175.132 174.900 -0.014 0.000 0.984 148 G CA 0.262 45.356 45.100 -0.009 0.000 0.660 148 G HN 0.695 nan 8.290 nan 0.000 0.525 149 R N -1.962 118.524 120.500 -0.023 0.000 3.041 149 R HA 0.856 5.196 4.340 0.000 0.000 0.254 149 R C -1.227 175.020 176.300 -0.087 0.000 1.244 149 R CA -0.764 55.319 56.100 -0.027 0.000 1.023 149 R CB 1.177 31.483 30.300 0.011 0.000 1.332 149 R HN 0.337 nan 8.270 nan 0.000 0.463 150 V N 1.201 121.071 119.914 -0.074 0.000 2.680 150 V HA 0.363 4.483 4.120 0.000 0.000 0.309 150 V C -1.046 175.034 176.094 -0.024 0.000 1.052 150 V CA -0.939 61.270 62.300 -0.152 0.000 0.908 150 V CB 1.538 33.307 31.823 -0.090 0.000 1.001 150 V HN 0.467 nan 8.190 nan 0.000 0.431 151 Y N 2.039 122.330 120.300 -0.015 0.000 2.712 151 Y HA 0.140 4.690 4.550 0.000 0.000 0.333 151 Y C 0.797 176.683 175.900 -0.023 0.000 1.225 151 Y CA -0.734 57.353 58.100 -0.021 0.000 1.499 151 Y CB 0.066 38.507 38.460 -0.031 0.000 1.288 151 Y HN 0.521 nan 8.280 nan 0.000 0.575 152 K N 2.090 122.583 120.400 0.155 0.000 2.095 152 K HA 0.359 4.679 4.320 0.000 0.000 0.258 152 K C 0.711 177.341 176.600 0.050 0.000 1.120 152 K CA 0.834 57.164 56.287 0.072 0.000 1.026 152 K CB -0.733 31.795 32.500 0.047 0.000 1.256 152 K HN 0.877 nan 8.250 nan 0.000 0.360 153 G N 2.526 111.349 108.800 0.039 0.000 2.935 153 G HA2 -0.193 3.767 3.960 0.000 0.000 0.213 153 G HA3 -0.193 3.767 3.960 0.000 0.000 0.213 153 G C -0.443 174.430 174.900 -0.045 0.000 0.984 153 G CA -0.581 44.520 45.100 0.000 0.000 0.790 153 G HN 0.452 nan 8.290 nan 0.000 0.538 154 K N 2.298 122.698 120.400 -0.001 0.000 2.511 154 K HA 0.138 4.458 4.320 0.000 0.000 0.277 154 K C 0.602 177.127 176.600 -0.125 0.000 1.025 154 K CA 0.530 56.797 56.287 -0.032 0.000 1.112 154 K CB 0.123 32.623 32.500 0.000 0.000 0.859 154 K HN 0.360 nan 8.250 nan 0.000 0.485 155 K N 5.085 125.313 120.400 -0.286 0.000 2.412 155 K HA 0.060 4.380 4.320 0.000 0.000 0.284 155 K C 0.066 176.550 176.600 -0.193 0.000 1.046 155 K CA 0.573 56.486 56.287 -0.624 0.000 0.999 155 K CB 0.393 32.131 32.500 -1.269 0.000 0.941 155 K HN 0.482 nan 8.250 nan 0.000 0.474 156 M N 1.117 120.732 119.600 0.025 0.000 2.744 156 M HA 0.436 4.916 4.480 0.000 0.000 0.283 156 M C -0.374 176.005 176.300 0.133 0.000 1.275 156 M CA -1.103 54.225 55.300 0.046 0.000 0.796 156 M CB 1.714 34.339 32.600 0.042 0.000 1.739 156 M HN 0.606 nan 8.290 nan 0.000 0.454 157 A N 0.116 122.954 122.820 0.031 0.000 2.327 157 A HA 0.817 5.137 4.320 0.000 0.000 0.255 157 A C 0.332 177.844 177.584 -0.121 0.000 1.099 157 A CA 0.586 52.616 52.037 -0.013 0.000 0.801 157 A CB -0.070 18.982 19.000 0.086 0.000 1.062 157 A HN 1.011 nan 8.150 nan 0.000 0.496 158 G N -1.544 107.072 108.800 -0.307 0.000 2.356 158 G HA2 0.377 4.337 3.960 0.000 0.000 0.281 158 G HA3 0.377 4.337 3.960 0.000 0.000 0.281 158 G C -1.241 173.424 174.900 -0.392 0.000 1.246 158 G CA -0.792 43.983 45.100 -0.542 0.000 0.889 158 G HN 0.863 nan 8.290 nan 0.000 0.486 159 H N 0.247 119.103 119.070 -0.357 0.000 2.820 159 H HA 0.393 4.949 4.556 0.000 0.000 0.278 159 H C -1.150 174.143 175.328 -0.057 0.000 1.142 159 H CA -0.181 55.760 56.048 -0.180 0.000 1.346 159 H CB 0.923 30.603 29.762 -0.136 0.000 1.438 159 H HN 0.426 nan 8.280 nan 0.000 0.473 160 Y N 3.423 123.660 120.300 -0.105 0.000 2.360 160 Y HA 0.435 4.985 4.550 0.000 0.000 0.337 160 Y C 0.496 176.314 175.900 -0.137 0.000 1.039 160 Y CA 0.457 58.460 58.100 -0.162 0.000 1.109 160 Y CB 1.124 39.438 38.460 -0.243 0.000 1.201 160 Y HN 0.910 nan 8.280 nan 0.000 0.458 161 G N 2.645 111.089 108.800 -0.593 0.000 2.660 161 G HA2 0.293 4.253 3.960 0.000 0.000 0.247 161 G HA3 0.293 4.253 3.960 0.000 0.000 0.247 161 G C -0.002 174.740 174.900 -0.264 0.000 1.328 161 G CA -0.321 44.466 45.100 -0.522 0.000 0.884 161 G HN 2.053 nan 8.290 nan 0.000 0.531 162 A N -0.669 122.028 122.820 -0.205 0.000 2.610 162 A HA 0.223 4.543 4.320 0.000 0.000 0.299 162 A C 0.605 178.125 177.584 -0.106 0.000 1.487 162 A CA 3.343 55.301 52.037 -0.132 0.000 0.743 162 A CB -1.866 17.064 19.000 -0.116 0.000 1.070 162 A HN 2.298 nan 8.150 nan 0.000 0.439 163 E N -1.365 118.767 120.200 -0.113 0.000 2.459 163 E HA 0.694 5.044 4.350 0.000 0.000 0.275 163 E C -0.058 176.502 176.600 -0.067 0.000 0.987 163 E CA -1.363 54.990 56.400 -0.079 0.000 0.828 163 E CB 0.798 30.448 29.700 -0.083 0.000 1.428 163 E HN 0.466 nan 8.360 nan 0.000 0.457 164 R N 0.964 121.437 120.500 -0.045 0.000 2.347 164 R HA 0.343 4.683 4.340 0.000 0.000 0.304 164 R C -1.228 175.047 176.300 -0.042 0.000 1.072 164 R CA -0.187 55.891 56.100 -0.037 0.000 0.980 164 R CB 0.485 30.773 30.300 -0.021 0.000 0.986 164 R HN 0.389 nan 8.270 nan 0.000 0.448 165 V N 3.257 123.142 119.914 -0.047 0.000 2.760 165 V HA 0.356 4.476 4.120 0.000 0.000 0.309 165 V C -0.604 175.466 176.094 -0.041 0.000 1.077 165 V CA -0.855 61.417 62.300 -0.047 0.000 0.910 165 V CB 2.343 34.127 31.823 -0.065 0.000 1.008 165 V HN 0.798 nan 8.190 nan 0.000 0.424 166 T N 3.319 117.853 114.554 -0.033 0.000 2.892 166 T HA 0.390 4.740 4.350 0.000 0.000 0.311 166 T C -0.374 174.306 174.700 -0.033 0.000 1.033 166 T CA -0.222 61.857 62.100 -0.034 0.000 0.991 166 T CB 1.466 70.318 68.868 -0.027 0.000 0.981 166 T HN 0.557 nan 8.240 nan 0.000 0.457 167 V N 5.295 125.184 119.914 -0.041 0.000 2.924 167 V HA 0.552 4.672 4.120 0.000 0.000 0.305 167 V C -0.297 175.771 176.094 -0.044 0.000 1.073 167 V CA -0.098 62.178 62.300 -0.040 0.000 1.098 167 V CB 0.902 32.697 31.823 -0.047 0.000 1.000 167 V HN 0.826 nan 8.190 nan 0.000 0.484 168 M N 4.560 124.137 119.600 -0.038 0.000 2.464 168 M HA 0.408 4.888 4.480 0.000 0.000 0.308 168 M C -0.138 176.136 176.300 -0.043 0.000 1.127 168 M CA -0.656 54.620 55.300 -0.041 0.000 0.913 168 M CB 1.646 34.229 32.600 -0.029 0.000 1.689 168 M HN 0.847 nan 8.290 nan 0.000 0.445 169 N N 2.142 120.810 118.700 -0.053 0.000 2.643 169 N HA -0.138 4.602 4.740 0.000 0.000 0.267 169 N C -2.354 173.121 175.510 -0.058 0.000 1.158 169 N CA 0.216 53.234 53.050 -0.052 0.000 0.684 169 N CB -0.520 37.945 38.487 -0.036 0.000 0.879 169 N HN 0.417 nan 8.380 nan 0.000 0.553 170 L N 1.139 122.314 121.223 -0.079 0.000 2.330 170 L HA 0.528 4.868 4.340 0.000 0.000 0.271 170 L C 0.714 177.531 176.870 -0.088 0.000 1.013 170 L CA -0.605 54.187 54.840 -0.081 0.000 0.816 170 L CB 1.484 43.487 42.059 -0.094 0.000 1.287 170 L HN 0.382 nan 8.230 nan 0.000 0.435 171 E N 0.546 120.703 120.200 -0.072 0.000 2.204 171 E HA 0.522 4.872 4.350 0.000 0.000 0.276 171 E C -1.223 175.334 176.600 -0.073 0.000 0.974 171 E CA -0.900 55.460 56.400 -0.066 0.000 0.815 171 E CB 1.694 31.368 29.700 -0.043 0.000 1.119 171 E HN 0.234 nan 8.360 nan 0.000 0.393 172 V N 4.582 124.454 119.914 -0.069 0.000 2.397 172 V HA -0.035 4.085 4.120 0.000 0.000 0.262 172 V C 1.106 177.183 176.094 -0.029 0.000 1.047 172 V CA -0.214 62.051 62.300 -0.058 0.000 1.003 172 V CB 0.648 32.451 31.823 -0.033 0.000 1.037 172 V HN 0.736 nan 8.190 nan 0.000 0.480 173 V N 2.689 122.584 119.914 -0.031 0.000 2.453 173 V HA 0.044 4.164 4.120 0.000 0.000 0.247 173 V C 0.656 176.747 176.094 -0.005 0.000 1.048 173 V CA 1.476 63.764 62.300 -0.020 0.000 1.049 173 V CB -0.326 31.480 31.823 -0.029 0.000 0.672 173 V HN 0.986 nan 8.190 nan 0.000 0.457 174 D N -2.224 118.175 120.400 -0.002 0.000 2.720 174 D HA 0.278 4.918 4.640 0.000 0.000 0.239 174 D C -1.717 174.596 176.300 0.021 0.000 1.218 174 D CA -0.168 53.840 54.000 0.013 0.000 0.748 174 D CB 2.362 43.170 40.800 0.013 0.000 1.387 174 D HN -0.081 nan 8.370 nan 0.000 0.438 175 V N 3.565 123.500 119.914 0.035 0.000 2.443 175 V HA 0.577 4.697 4.120 0.000 0.000 0.293 175 V C -0.782 175.337 176.094 0.042 0.000 1.021 175 V CA -0.519 61.810 62.300 0.049 0.000 0.848 175 V CB 1.149 33.019 31.823 0.079 0.000 0.998 175 V HN 0.542 nan 8.190 nan 0.000 0.424 176 I N 10.318 130.911 120.570 0.039 0.000 2.313 176 I HA 0.364 4.534 4.170 0.000 0.000 0.286 176 I C -1.261 174.879 176.117 0.038 0.000 1.091 176 I CA -1.718 59.602 61.300 0.034 0.000 1.216 176 I CB 1.824 39.841 38.000 0.029 0.000 1.434 176 I HN 0.538 nan 8.210 nan 0.000 0.487 177 P HA -0.127 nan 4.420 nan 0.000 0.219 177 P C 0.900 178.219 177.300 0.032 0.000 1.150 177 P CA 1.246 64.368 63.100 0.037 0.000 0.814 177 P CB 0.370 32.089 31.700 0.032 0.000 0.787 178 E N -0.100 120.116 120.200 0.027 0.000 2.331 178 E HA -0.169 4.181 4.350 0.000 0.000 0.199 178 E C 1.619 178.234 176.600 0.024 0.000 1.008 178 E CA 1.031 57.445 56.400 0.022 0.000 0.843 178 E CB -0.313 29.398 29.700 0.019 0.000 0.761 178 E HN 0.274 nan 8.360 nan 0.000 0.507 179 E N -0.756 119.462 120.200 0.029 0.000 2.676 179 E HA 0.134 4.484 4.350 0.000 0.000 0.225 179 E C -0.670 175.956 176.600 0.043 0.000 0.944 179 E CA -0.086 56.333 56.400 0.031 0.000 1.156 179 E CB 0.360 30.077 29.700 0.028 0.000 1.117 179 E HN 0.024 nan 8.360 nan 0.000 0.523 180 N N 0.690 119.419 118.700 0.049 0.000 2.815 180 N HA -0.155 4.585 4.740 0.000 0.000 0.248 180 N C -1.075 174.475 175.510 0.067 0.000 1.110 180 N CA 0.451 53.540 53.050 0.065 0.000 0.699 180 N CB -1.076 37.461 38.487 0.083 0.000 1.040 180 N HN 0.144 nan 8.380 nan 0.000 0.555 181 L N 0.350 121.604 121.223 0.053 0.000 2.360 181 L HA 0.616 4.956 4.340 0.000 0.000 0.271 181 L C 0.487 177.383 176.870 0.043 0.000 1.057 181 L CA -0.508 54.359 54.840 0.044 0.000 0.803 181 L CB 1.273 43.352 42.059 0.032 0.000 1.207 181 L HN 0.118 nan 8.230 nan 0.000 0.445 182 L N 2.033 123.272 121.223 0.027 0.000 2.401 182 L HA 0.613 4.953 4.340 0.000 0.000 0.266 182 L C -1.215 175.647 176.870 -0.014 0.000 0.991 182 L CA -0.299 54.548 54.840 0.013 0.000 0.818 182 L CB 2.142 44.201 42.059 -0.001 0.000 1.321 182 L HN 0.289 nan 8.230 nan 0.000 0.413 183 L N 4.410 125.618 121.223 -0.024 0.000 2.376 183 L HA 0.769 5.109 4.340 0.000 0.000 0.275 183 L C -0.383 176.454 176.870 -0.056 0.000 0.987 183 L CA -0.364 54.455 54.840 -0.035 0.000 0.828 183 L CB 1.901 43.946 42.059 -0.022 0.000 1.249 183 L HN 0.412 nan 8.230 nan 0.000 0.409 184 V N -0.221 119.654 119.914 -0.065 0.000 3.182 184 V HA 0.673 4.793 4.120 0.000 0.000 0.311 184 V C -0.028 176.026 176.094 -0.066 0.000 1.221 184 V CA -1.104 61.150 62.300 -0.077 0.000 1.060 184 V CB 1.674 33.440 31.823 -0.095 0.000 1.164 184 V HN 0.430 nan 8.190 nan 0.000 0.466 185 K N 1.542 121.902 120.400 -0.066 0.000 2.222 185 K HA 0.417 4.737 4.320 0.000 0.000 0.243 185 K C 1.011 177.578 176.600 -0.055 0.000 1.160 185 K CA 0.730 56.982 56.287 -0.058 0.000 1.090 185 K CB -0.245 32.223 32.500 -0.053 0.000 1.694 185 K HN 1.240 nan 8.250 nan 0.000 0.361 186 G N 3.033 111.800 108.800 -0.055 0.000 2.774 186 G HA2 -0.449 3.511 3.960 0.000 0.000 0.342 186 G HA3 -0.449 3.511 3.960 0.000 0.000 0.342 186 G C 0.276 175.148 174.900 -0.047 0.000 1.185 186 G CA 0.462 45.532 45.100 -0.049 0.000 0.956 186 G HN 0.763 nan 8.290 nan 0.000 0.561 187 A N -0.188 122.606 122.820 -0.042 0.000 2.498 187 A HA 0.386 4.706 4.320 0.000 0.000 0.287 187 A C 0.407 177.963 177.584 -0.047 0.000 1.000 187 A CA 1.585 53.598 52.037 -0.040 0.000 1.036 187 A CB -0.466 18.513 19.000 -0.035 0.000 0.842 187 A HN 2.273 nan 8.150 nan 0.000 0.474 188 V N 6.565 126.451 119.914 -0.047 0.000 2.559 188 V HA 0.469 4.589 4.120 0.000 0.000 0.289 188 V C -2.342 173.722 176.094 -0.050 0.000 1.036 188 V CA -1.753 60.516 62.300 -0.053 0.000 0.887 188 V CB 2.048 33.836 31.823 -0.058 0.000 1.022 188 V HN 0.853 nan 8.190 nan 0.000 0.442 189 P HA 0.267 nan 4.420 nan 0.000 0.269 189 P C 0.359 177.627 177.300 -0.053 0.000 1.200 189 P CA 1.708 64.774 63.100 -0.056 0.000 0.779 189 P CB 0.376 32.040 31.700 -0.060 0.000 0.841 190 G N 1.098 109.864 108.800 -0.057 0.000 2.730 190 G HA2 -0.062 3.898 3.960 0.000 0.000 0.686 190 G HA3 -0.062 3.898 3.960 0.000 0.000 0.686 190 G C -3.036 171.840 174.900 -0.040 0.000 1.343 190 G CA -0.493 44.578 45.100 -0.049 0.000 0.826 190 G HN 0.675 nan 8.290 nan 0.000 0.582 191 P HA 0.278 nan 4.420 nan 0.000 0.281 191 P C -0.010 177.280 177.300 -0.016 0.000 1.281 191 P CA -0.815 62.270 63.100 -0.025 0.000 0.811 191 P CB 0.879 32.565 31.700 -0.024 0.000 1.154 192 N N -0.909 117.784 118.700 -0.011 0.000 2.454 192 N HA 0.219 4.959 4.740 0.000 0.000 0.254 192 N C 1.170 176.683 175.510 0.005 0.000 1.228 192 N CA 0.939 53.987 53.050 -0.003 0.000 0.900 192 N CB -0.222 38.263 38.487 -0.003 0.000 1.089 192 N HN 0.786 nan 8.380 nan 0.000 0.449 193 G N 0.708 109.517 108.800 0.015 0.000 2.179 193 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 193 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 193 G C 0.440 175.361 174.900 0.035 0.000 0.977 193 G CA 0.005 45.122 45.100 0.029 0.000 0.641 193 G HN 0.831 nan 8.290 nan 0.000 0.533 194 G N -0.772 108.040 108.800 0.021 0.000 2.537 194 G HA2 0.651 4.611 3.960 0.000 0.000 0.273 194 G HA3 0.651 4.611 3.960 0.000 0.000 0.273 194 G C 0.008 174.926 174.900 0.029 0.000 1.189 194 G CA -0.132 44.980 45.100 0.018 0.000 0.881 194 G HN 0.975 nan 8.290 nan 0.000 0.535 195 L N 1.051 122.293 121.223 0.032 0.000 2.395 195 L HA 0.673 5.013 4.340 0.000 0.000 0.269 195 L C 0.280 177.135 176.870 -0.025 0.000 1.133 195 L CA -0.184 54.672 54.840 0.026 0.000 0.812 195 L CB 1.409 43.499 42.059 0.052 0.000 1.125 195 L HN 0.696 nan 8.230 nan 0.000 0.452 196 V N 2.638 122.508 119.914 -0.073 0.000 3.242 196 V HA 0.722 4.842 4.120 0.000 0.000 0.298 196 V C -0.931 175.087 176.094 -0.127 0.000 1.352 196 V CA -0.771 61.478 62.300 -0.085 0.000 1.052 196 V CB 1.525 33.300 31.823 -0.080 0.000 1.101 196 V HN 1.033 nan 8.190 nan 0.000 0.446 197 I N 0.322 120.835 120.570 -0.096 0.000 2.892 197 I HA 0.961 5.131 4.170 0.000 0.000 0.306 197 I C -0.999 175.069 176.117 -0.082 0.000 1.078 197 I CA -1.013 60.234 61.300 -0.089 0.000 1.032 197 I CB 2.452 40.424 38.000 -0.047 0.000 1.229 197 I HN 0.520 nan 8.210 nan 0.000 0.435 198 V N 4.977 124.854 119.914 -0.061 0.000 2.419 198 V HA 0.577 4.697 4.120 0.000 0.000 0.287 198 V C 0.233 176.303 176.094 -0.040 0.000 1.017 198 V CA -0.462 61.769 62.300 -0.116 0.000 0.844 198 V CB 0.733 32.422 31.823 -0.224 0.000 1.011 198 V HN 0.828 nan 8.190 nan 0.000 0.429 199 R N 1.955 122.417 120.500 -0.064 0.000 2.603 199 R HA 0.488 4.828 4.340 0.000 0.000 0.231 199 R C 0.664 176.944 176.300 -0.034 0.000 1.263 199 R CA -0.630 55.464 56.100 -0.011 0.000 1.102 199 R CB 0.912 31.194 30.300 -0.029 0.000 1.527 199 R HN 0.834 nan 8.270 nan 0.000 0.554 200 E N 0.090 120.291 120.200 0.002 0.000 4.569 200 E HA 0.222 4.572 4.350 0.000 0.000 0.455 200 E C -0.541 176.039 176.600 -0.034 0.000 1.200 200 E CA -0.043 56.362 56.400 0.008 0.000 2.838 200 E CB 0.104 29.813 29.700 0.015 0.000 1.844 200 E HN 0.538 nan 8.360 nan 0.000 0.714 201 T N -1.269 113.271 114.554 -0.023 0.000 2.681 201 T HA 0.589 4.939 4.350 0.000 0.000 0.296 201 T C -1.087 173.604 174.700 -0.015 0.000 1.157 201 T CA -0.882 61.202 62.100 -0.027 0.000 1.025 201 T CB 1.144 69.992 68.868 -0.035 0.000 1.441 201 T HN 0.178 nan 8.240 nan 0.000 0.504 202 K N 1.417 121.808 120.400 -0.015 0.000 2.535 202 K HA 0.559 4.879 4.320 0.000 0.000 0.253 202 K C -0.088 176.506 176.600 -0.009 0.000 0.953 202 K CA -0.726 55.556 56.287 -0.008 0.000 0.863 202 K CB 1.254 33.751 32.500 -0.006 0.000 1.111 202 K HN 0.607 nan 8.250 nan 0.000 0.431 203 K N 0.272 120.668 120.400 -0.006 0.000 2.611 203 K HA 0.468 4.788 4.320 0.000 0.000 0.209 203 K C 0.481 177.079 176.600 -0.003 0.000 1.658 203 K CA 0.312 56.595 56.287 -0.006 0.000 1.080 203 K CB 0.841 33.336 32.500 -0.009 0.000 1.430 203 K HN 0.267 nan 8.250 nan 0.000 0.596 204 A N -0.356 122.464 122.820 -0.002 0.000 2.407 204 A HA 0.645 4.965 4.320 0.000 0.000 0.220 204 A C 0.183 177.769 177.584 0.002 0.000 2.882 204 A CA 0.166 52.203 52.037 0.000 0.000 1.564 204 A CB -0.689 18.311 19.000 0.000 0.000 0.204 204 A HN 1.126 nan 8.150 nan 0.000 0.548 205 A N 0.000 122.821 122.820 0.001 0.000 2.254 205 A HA 0.000 4.320 4.320 0.000 0.000 0.244 205 A CA 0.000 52.039 52.037 0.003 0.000 0.836 205 A CB 0.000 19.003 19.000 0.005 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486