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 3fp7_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQX DATA SEQUENCE VRLGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDA GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.126 176.117 0.014 0.000 1.063 16 I CA 0.000 61.303 61.300 0.005 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 17 V N 4.343 124.282 119.914 0.041 0.000 2.439 17 V HA 0.667 4.788 4.120 0.000 0.000 0.282 17 V C 1.198 177.317 176.094 0.043 0.000 1.039 17 V CA 0.626 62.951 62.300 0.042 0.000 0.913 17 V CB 1.291 33.147 31.823 0.056 0.000 0.983 17 V HN 1.133 nan 8.190 nan 0.000 0.460 18 G N 3.592 112.410 108.800 0.030 0.000 2.153 18 G HA2 -0.159 3.801 3.960 0.000 0.000 0.252 18 G HA3 -0.159 3.801 3.960 0.000 0.000 0.252 18 G C 0.492 175.419 174.900 0.046 0.000 0.994 18 G CA 0.284 45.401 45.100 0.027 0.000 0.698 18 G HN 1.279 nan 8.290 nan 0.000 0.521 19 G N -0.695 108.124 108.800 0.031 0.000 2.695 19 G HA2 0.857 4.817 3.960 0.000 0.000 0.213 19 G HA3 0.857 4.817 3.960 0.000 0.000 0.213 19 G C -0.314 174.640 174.900 0.089 0.000 1.406 19 G CA -0.396 44.715 45.100 0.019 0.000 1.049 19 G HN 1.301 nan 8.290 nan 0.000 0.573 20 Y N -3.225 117.066 120.300 -0.013 0.000 2.588 20 Y HA 0.665 5.215 4.550 -0.001 0.000 0.343 20 Y C -0.212 175.675 175.900 -0.022 0.000 1.065 20 Y CA -1.356 56.736 58.100 -0.014 0.000 1.038 20 Y CB 0.683 39.137 38.460 -0.010 0.000 1.297 20 Y HN 0.397 nan 8.280 nan 0.000 0.467 21 T N 2.636 117.263 114.554 0.122 0.000 2.799 21 T HA 0.187 4.538 4.350 0.000 0.000 0.296 21 T C -0.044 174.738 174.700 0.137 0.000 0.947 21 T CA -0.260 61.874 62.100 0.057 0.000 1.141 21 T CB -0.517 68.408 68.868 0.095 0.000 0.891 21 T HN 0.764 nan 8.240 nan 0.000 0.533 22 c N 3.935 122.545 118.600 0.017 0.000 2.679 22 c HA 0.166 4.736 4.570 0.000 0.000 0.417 22 c C 1.142 175.286 174.090 0.089 0.000 1.302 22 c CA -0.677 55.681 56.329 0.048 0.000 1.973 22 c CB -0.427 42.038 42.510 -0.074 0.000 2.715 22 c HN 0.771 nan 8.230 nan 0.000 0.628 23 Q N 1.727 121.551 119.800 0.040 0.000 2.330 23 Q HA 0.050 4.390 4.340 0.000 0.000 0.279 23 Q C 0.253 176.118 176.000 -0.226 0.000 1.024 23 Q CA 0.556 56.327 55.803 -0.053 0.000 0.900 23 Q CB 0.322 29.043 28.738 -0.028 0.000 1.221 23 Q HN 0.731 nan 8.270 nan 0.000 0.396 24 E N 3.716 123.651 120.200 -0.442 0.000 2.694 24 E HA -0.250 4.100 4.350 0.000 0.000 0.250 24 E C -0.604 175.795 176.600 -0.335 0.000 0.963 24 E CA 0.906 56.855 56.400 -0.751 0.000 0.949 24 E CB -0.257 29.111 29.700 -0.553 0.000 0.911 24 E HN 0.881 nan 8.360 nan 0.000 0.500 25 N N 2.143 120.693 118.700 -0.251 0.000 2.741 25 N HA -0.263 4.477 4.740 0.000 0.000 0.250 25 N C 0.270 175.714 175.510 -0.110 0.000 1.115 25 N CA 0.743 53.724 53.050 -0.115 0.000 0.724 25 N CB -1.067 37.375 38.487 -0.075 0.000 1.090 25 N HN 0.519 nan 8.380 nan 0.000 0.558 26 S N -1.906 113.720 115.700 -0.123 0.000 2.558 26 S HA 0.188 4.658 4.470 0.000 0.000 0.217 26 S C 0.550 175.072 174.600 -0.129 0.000 0.975 26 S CA 0.137 58.283 58.200 -0.090 0.000 0.912 26 S CB 0.656 63.823 63.200 -0.055 0.000 0.776 26 S HN 0.135 nan 8.310 nan 0.000 0.526 27 V N 3.388 123.162 119.914 -0.234 0.000 2.361 27 V HA 0.332 4.453 4.120 0.000 0.000 0.252 27 V C -1.723 174.042 176.094 -0.549 0.000 0.986 27 V CA -1.484 60.506 62.300 -0.517 0.000 1.033 27 V CB 0.876 32.391 31.823 -0.513 0.000 1.282 27 V HN 0.221 nan 8.190 nan 0.000 0.514 28 P HA -0.159 nan 4.420 nan 0.000 0.228 28 P C 1.015 178.258 177.300 -0.095 0.000 1.151 28 P CA 1.293 64.304 63.100 -0.148 0.000 0.770 28 P CB 0.064 31.747 31.700 -0.029 0.000 0.786 29 Y N -1.224 119.087 120.300 0.019 0.000 2.500 29 Y HA 0.355 4.905 4.550 0.000 0.000 0.270 29 Y C 1.230 177.151 175.900 0.036 0.000 1.134 29 Y CA -1.039 57.076 58.100 0.026 0.000 1.293 29 Y CB -1.346 37.127 38.460 0.020 0.000 1.063 29 Y HN -0.136 nan 8.280 nan 0.000 0.534 30 Q N 2.806 122.470 119.800 -0.227 0.000 2.297 30 Q HA 0.422 4.763 4.340 0.000 0.000 0.267 30 Q C -0.464 175.597 176.000 0.102 0.000 1.006 30 Q CA -0.422 55.353 55.803 -0.047 0.000 0.896 30 Q CB 1.167 29.777 28.738 -0.213 0.000 1.186 30 Q HN 0.347 nan 8.270 nan 0.000 0.392 31 V N 0.876 120.890 119.914 0.166 0.000 3.046 31 V HA 0.833 4.953 4.120 0.000 0.000 0.316 31 V C -0.669 175.559 176.094 0.224 0.000 1.104 31 V CA -0.760 61.630 62.300 0.151 0.000 1.006 31 V CB 2.013 33.871 31.823 0.057 0.000 1.058 31 V HN 0.729 nan 8.190 nan 0.000 0.440 32 S N 2.595 118.335 115.700 0.066 0.000 2.449 32 S HA 0.690 5.160 4.470 0.000 0.000 0.310 32 S C -0.680 173.831 174.600 -0.148 0.000 1.096 32 S CA -0.734 57.465 58.200 -0.001 0.000 1.095 32 S CB 0.546 63.562 63.200 -0.308 0.000 1.007 32 S HN 0.778 nan 8.310 nan 0.000 0.474 33 L N 5.348 126.371 121.223 -0.333 0.000 2.276 33 L HA 0.519 4.859 4.340 0.000 0.000 0.286 33 L C 0.621 177.155 176.870 -0.560 0.000 1.061 33 L CA -0.612 53.924 54.840 -0.507 0.000 0.807 33 L CB 0.852 42.409 42.059 -0.837 0.000 1.177 33 L HN 0.671 nan 8.230 nan 0.000 0.429 38 G N 0.752 109.437 108.800 -0.193 0.000 3.345 38 G HA2 0.050 4.010 3.960 0.000 0.000 0.199 38 G HA3 0.050 4.010 3.960 0.000 0.000 0.199 38 G C -0.495 174.410 174.900 0.008 0.000 1.057 38 G CA 0.363 45.390 45.100 -0.122 0.000 0.865 38 G HN 1.196 nan 8.290 nan 0.000 0.449 39 Y N -0.430 119.918 120.300 0.080 0.000 2.625 39 Y HA 0.809 5.359 4.550 0.001 0.000 0.338 39 Y C -0.312 175.676 175.900 0.146 0.000 1.123 39 Y CA -1.792 56.364 58.100 0.093 0.000 1.046 39 Y CB 0.229 38.738 38.460 0.081 0.000 1.299 39 Y HN 0.362 nan 8.280 nan 0.000 0.464 40 H N 1.790 121.014 119.070 0.257 0.000 2.886 40 H HA 0.252 4.809 4.556 0.000 0.000 0.329 40 H C -0.157 175.369 175.328 0.330 0.000 1.044 40 H CA 0.433 56.544 56.048 0.104 0.000 1.456 40 H CB 0.484 30.205 29.762 -0.068 0.000 1.464 40 H HN 0.694 nan 8.280 nan 0.000 0.573 41 F N 1.053 120.693 119.950 -0.517 0.000 2.880 41 F HA 0.441 4.968 4.527 0.000 0.000 0.346 41 F C -0.615 174.996 175.800 -0.315 0.000 1.054 41 F CA -0.673 57.189 58.000 -0.230 0.000 1.151 41 F CB 0.050 39.012 39.000 -0.063 0.000 1.066 41 F HN 0.499 nan 8.300 nan 0.000 0.566 42 c N 0.443 118.363 118.600 -1.134 0.000 3.312 42 c HA 0.759 5.330 4.570 0.000 0.000 0.332 42 c C 0.567 174.425 174.090 -0.387 0.000 1.340 42 c CA -0.515 55.459 56.329 -0.592 0.000 1.265 42 c CB 1.173 43.347 42.510 -0.559 0.000 1.563 42 c HN 0.703 nan 8.230 nan 0.000 0.471 43 G N -0.229 108.542 108.800 -0.048 0.000 2.613 43 G HA2 0.851 4.811 3.960 0.000 0.000 0.303 43 G HA3 0.851 4.811 3.960 0.000 0.000 0.303 43 G C -0.347 174.563 174.900 0.017 0.000 1.312 43 G CA 0.132 45.300 45.100 0.113 0.000 1.036 43 G HN 1.488 nan 8.290 nan 0.000 0.513 44 G N -1.850 106.997 108.800 0.079 0.000 2.506 44 G HA2 0.521 4.481 3.960 0.000 0.000 0.292 44 G HA3 0.521 4.481 3.960 0.000 0.000 0.292 44 G C -1.413 173.559 174.900 0.121 0.000 1.425 44 G CA -0.299 44.841 45.100 0.066 0.000 0.788 44 G HN 0.879 nan 8.290 nan 0.000 0.490 45 S N -0.579 115.197 115.700 0.127 0.000 2.532 45 S HA 0.516 4.986 4.470 0.000 0.000 0.299 45 S C -0.773 173.915 174.600 0.147 0.000 1.105 45 S CA -0.502 57.804 58.200 0.178 0.000 1.018 45 S CB 1.712 65.004 63.200 0.153 0.000 1.021 45 S HN 0.767 nan 8.310 nan 0.000 0.483 46 L N 5.083 126.407 121.223 0.169 0.000 2.369 46 L HA 0.428 4.769 4.340 0.000 0.000 0.279 46 L C 0.646 177.588 176.870 0.120 0.000 1.108 46 L CA 0.259 55.181 54.840 0.136 0.000 0.852 46 L CB 0.046 42.181 42.059 0.126 0.000 1.169 46 L HN 0.820 nan 8.230 nan 0.000 0.452 47 I N 1.096 121.734 120.570 0.114 0.000 4.035 47 I HA 0.406 4.576 4.170 0.000 0.000 0.321 47 I C -0.125 176.038 176.117 0.077 0.000 1.289 47 I CA -0.178 61.167 61.300 0.075 0.000 1.236 47 I CB -0.009 38.023 38.000 0.053 0.000 1.076 47 I HN 0.682 nan 8.210 nan 0.000 0.418 48 N N 0.090 118.864 118.700 0.122 0.000 2.823 48 N HA 0.066 4.806 4.740 0.000 0.000 0.251 48 N C -0.202 175.387 175.510 0.132 0.000 1.392 48 N CA -0.192 52.929 53.050 0.119 0.000 0.864 48 N CB 0.490 39.048 38.487 0.117 0.000 1.481 48 N HN 0.003 nan 8.380 nan 0.000 0.508 49 D N -0.952 119.509 120.400 0.101 0.000 2.411 49 D HA -0.172 4.469 4.640 0.000 0.000 0.226 49 D C 0.312 176.646 176.300 0.057 0.000 0.988 49 D CA 1.345 55.388 54.000 0.073 0.000 0.938 49 D CB -0.041 40.790 40.800 0.052 0.000 0.883 49 D HN 0.710 nan 8.370 nan 0.000 0.525 50 Q N -2.015 117.845 119.800 0.099 0.000 2.113 50 Q HA 0.198 4.538 4.340 0.000 0.000 0.225 50 Q C -0.749 175.130 176.000 -0.203 0.000 0.786 50 Q CA -0.300 55.479 55.803 -0.040 0.000 0.989 50 Q CB 0.836 29.552 28.738 -0.036 0.000 1.174 50 Q HN 0.213 nan 8.270 nan 0.000 0.470 51 W N 0.395 121.692 121.300 -0.005 0.000 2.915 51 W HA 0.580 5.240 4.660 -0.000 0.000 0.337 51 W C -0.823 175.698 176.519 0.003 0.000 1.102 51 W CA -0.618 56.722 57.345 -0.009 0.000 1.224 51 W CB 1.486 30.930 29.460 -0.026 0.000 1.416 51 W HN -0.348 nan 8.180 nan 0.000 0.503 52 V N 3.343 123.402 119.914 0.242 0.000 2.680 52 V HA 0.590 4.710 4.120 0.000 0.000 0.309 52 V C -0.959 175.243 176.094 0.180 0.000 1.052 52 V CA -1.178 61.219 62.300 0.161 0.000 0.908 52 V CB 1.953 33.824 31.823 0.080 0.000 1.001 52 V HN 0.319 nan 8.190 nan 0.000 0.431 53 V N 3.954 123.953 119.914 0.141 0.000 2.513 53 V HA 0.864 4.985 4.120 0.000 0.000 0.299 53 V C -0.058 176.089 176.094 0.089 0.000 1.035 53 V CA 0.477 62.855 62.300 0.130 0.000 0.889 53 V CB 1.962 33.857 31.823 0.120 0.000 0.988 53 V HN 1.044 nan 8.190 nan 0.000 0.440 54 S N 4.379 120.119 115.700 0.067 0.000 2.998 54 S HA 0.889 5.359 4.470 0.000 0.000 0.321 54 S C -0.517 174.063 174.600 -0.032 0.000 1.171 54 S CA 0.026 58.233 58.200 0.012 0.000 0.882 54 S CB 1.586 64.775 63.200 -0.017 0.000 1.301 54 S HN 1.444 nan 8.310 nan 0.000 0.629 55 A N 0.494 123.249 122.820 -0.109 0.000 2.306 55 A HA 0.761 5.081 4.320 0.000 0.000 0.314 55 A C 1.069 178.488 177.584 -0.275 0.000 1.164 55 A CA 0.131 52.054 52.037 -0.190 0.000 0.822 55 A CB 0.570 19.412 19.000 -0.264 0.000 1.130 55 A HN 1.293 nan 8.150 nan 0.000 0.496 56 A N 1.021 123.590 122.820 -0.418 0.000 1.972 56 A HA -0.145 4.175 4.320 0.000 0.000 0.219 56 A C 1.735 178.984 177.584 -0.559 0.000 1.169 56 A CA 1.727 53.375 52.037 -0.648 0.000 0.635 56 A CB -0.966 17.227 19.000 -1.346 0.000 0.810 56 A HN 1.085 nan 8.150 nan 0.000 0.446 57 H N -2.171 116.658 119.070 -0.402 0.000 2.559 57 H HA -0.013 4.543 4.556 0.000 0.000 0.273 57 H C 1.163 176.551 175.328 0.101 0.000 1.000 57 H CA 1.210 57.257 56.048 -0.000 0.000 1.195 57 H CB -0.528 29.344 29.762 0.183 0.000 1.368 57 H HN 0.394 nan 8.280 nan 0.000 0.592 58 c N 1.252 119.719 118.600 -0.222 0.000 2.626 58 c HA 0.075 4.645 4.570 0.000 0.000 0.266 58 c C 0.787 174.982 174.090 0.175 0.000 1.317 58 c CA -0.697 55.640 56.329 0.013 0.000 1.716 58 c CB -2.317 40.141 42.510 -0.087 0.000 1.819 58 c HN 0.560 nan 8.230 nan 0.000 0.578 59 Y N 3.096 123.405 120.300 0.014 0.000 2.712 59 Y HA 0.249 4.799 4.550 0.000 0.000 0.333 59 Y C 0.331 176.230 175.900 -0.002 0.000 1.225 59 Y CA 0.869 58.983 58.100 0.023 0.000 1.499 59 Y CB 0.127 38.590 38.460 0.006 0.000 1.288 59 Y HN 0.240 nan 8.280 nan 0.000 0.575 60 K N 3.082 122.831 120.400 -1.084 0.000 2.546 60 K HA 0.167 4.487 4.320 0.000 0.000 0.264 60 K C 0.410 176.374 176.600 -1.060 0.000 0.937 60 K CA -0.085 55.636 56.287 -0.944 0.000 0.833 60 K CB 2.061 34.196 32.500 -0.610 0.000 1.378 60 K HN 0.646 nan 8.250 nan 0.000 0.432 61 S N 1.264 116.568 115.700 -0.660 0.000 2.423 61 S HA -0.053 4.417 4.470 0.000 0.000 0.231 61 S C 0.532 175.022 174.600 -0.183 0.000 1.014 61 S CA 0.543 58.572 58.200 -0.286 0.000 0.965 61 S CB -0.005 63.152 63.200 -0.072 0.000 0.785 61 S HN 0.486 nan 8.310 nan 0.000 0.495 62 R N 0.287 120.662 120.500 -0.208 0.000 2.476 62 R HA 0.703 5.043 4.340 0.000 0.000 0.305 62 R C -1.410 174.817 176.300 -0.121 0.000 0.965 62 R CA -0.327 55.694 56.100 -0.132 0.000 0.867 62 R CB 1.628 31.861 30.300 -0.111 0.000 1.176 62 R HN 0.286 nan 8.270 nan 0.000 0.447 63 I N 1.964 122.500 120.570 -0.058 0.000 2.569 63 I HA 0.257 4.427 4.170 0.000 0.000 0.290 63 I C -0.362 175.759 176.117 0.007 0.000 1.088 63 I CA -0.721 60.588 61.300 0.015 0.000 1.047 63 I CB 2.506 40.537 38.000 0.052 0.000 1.237 63 I HN 0.510 nan 8.210 nan 0.000 0.421 67 R N 4.146 124.547 120.500 -0.166 0.000 2.288 67 R HA 0.780 5.120 4.340 0.000 0.000 0.326 67 R C -1.297 174.862 176.300 -0.234 0.000 0.959 67 R CA -0.609 55.296 56.100 -0.325 0.000 0.834 67 R CB 1.663 31.710 30.300 -0.421 0.000 1.157 67 R HN 0.500 nan 8.270 nan 0.000 0.470 68 L N 0.420 121.509 121.223 -0.224 0.000 2.332 68 L HA 0.562 4.902 4.340 0.000 0.000 0.269 68 L C 1.346 178.148 176.870 -0.113 0.000 1.016 68 L CA -0.147 54.629 54.840 -0.108 0.000 0.809 68 L CB 1.490 43.512 42.059 -0.060 0.000 1.280 68 L HN 0.827 nan 8.230 nan 0.000 0.447 69 G N -0.461 108.319 108.800 -0.033 0.000 2.179 69 G HA2 -0.206 3.754 3.960 0.000 0.000 0.257 69 G HA3 -0.206 3.754 3.960 0.000 0.000 0.257 69 G C 0.163 175.071 174.900 0.014 0.000 1.010 69 G CA -0.184 44.908 45.100 -0.014 0.000 0.736 69 G HN 0.495 nan 8.290 nan 0.000 0.513 70 E N -1.088 119.145 120.200 0.054 0.000 2.301 70 E HA 0.506 4.856 4.350 0.000 0.000 0.275 70 E C 0.782 177.600 176.600 0.362 0.000 1.030 70 E CA -0.376 56.094 56.400 0.117 0.000 0.852 70 E CB 1.565 31.245 29.700 -0.035 0.000 1.060 70 E HN 0.470 nan 8.360 nan 0.000 0.401 71 H N 1.541 120.736 119.070 0.208 0.000 2.027 71 H HA 0.124 4.680 4.556 0.000 0.000 0.209 71 H C -0.116 175.405 175.328 0.323 0.000 0.903 71 H CA 0.170 56.362 56.048 0.240 0.000 1.078 71 H CB 0.489 30.312 29.762 0.102 0.000 1.248 71 H HN 0.300 nan 8.280 nan 0.000 0.432 72 N N 1.795 120.541 118.700 0.076 0.000 2.462 72 N HA 0.075 4.815 4.740 0.000 0.000 0.242 72 N C 1.063 176.538 175.510 -0.057 0.000 1.010 72 N CA -0.072 52.971 53.050 -0.011 0.000 0.939 72 N CB 0.425 38.914 38.487 0.003 0.000 1.127 72 N HN 0.611 nan 8.380 nan 0.000 0.509 73 I N 0.124 120.569 120.570 -0.208 0.000 3.176 73 I HA 0.034 4.204 4.170 0.000 0.000 0.275 73 I C 0.306 176.323 176.117 -0.167 0.000 1.298 73 I CA 0.689 61.773 61.300 -0.361 0.000 1.445 73 I CB -0.053 37.483 38.000 -0.772 0.000 1.075 73 I HN 0.180 nan 8.210 nan 0.000 0.482 74 N N 0.903 119.549 118.700 -0.090 0.000 2.214 74 N HA 0.284 5.024 4.740 0.000 0.000 0.214 74 N C -0.509 175.000 175.510 -0.002 0.000 1.132 74 N CA 0.223 53.252 53.050 -0.034 0.000 0.856 74 N CB 1.876 40.348 38.487 -0.025 0.000 1.020 74 N HN 0.176 nan 8.380 nan 0.000 0.509 75 V N 1.582 121.500 119.914 0.006 0.000 2.686 75 V HA 0.259 4.379 4.120 0.000 0.000 0.306 75 V C -0.577 175.548 176.094 0.051 0.000 1.065 75 V CA -0.988 61.329 62.300 0.029 0.000 0.894 75 V CB 2.878 34.719 31.823 0.031 0.000 1.004 75 V HN -0.056 nan 8.190 nan 0.000 0.424 76 L N 4.180 125.441 121.223 0.063 0.000 2.433 76 L HA 0.363 4.704 4.340 0.000 0.000 0.284 76 L C 1.091 178.005 176.870 0.073 0.000 1.120 76 L CA 0.936 55.830 54.840 0.091 0.000 0.879 76 L CB 0.182 42.289 42.059 0.080 0.000 1.232 76 L HN 0.751 nan 8.230 nan 0.000 0.454 77 E N 3.310 123.556 120.200 0.076 0.000 2.400 77 E HA 0.201 4.551 4.350 0.000 0.000 0.195 77 E C 1.275 177.911 176.600 0.061 0.000 1.012 77 E CA 0.572 57.013 56.400 0.067 0.000 0.875 77 E CB 0.270 30.017 29.700 0.078 0.000 0.859 77 E HN 1.013 nan 8.360 nan 0.000 0.498 78 G N 1.282 110.124 108.800 0.070 0.000 2.184 78 G HA2 -0.188 3.773 3.960 0.000 0.000 0.206 78 G HA3 -0.188 3.773 3.960 0.000 0.000 0.206 78 G C 0.692 175.625 174.900 0.055 0.000 0.995 78 G CA 0.073 45.211 45.100 0.062 0.000 0.651 78 G HN 0.144 nan 8.290 nan 0.000 0.511 79 N N 0.599 119.327 118.700 0.048 0.000 2.205 79 N HA 0.163 4.903 4.740 0.000 0.000 0.201 79 N C 0.311 175.828 175.510 0.012 0.000 1.128 79 N CA 0.323 53.391 53.050 0.030 0.000 0.867 79 N CB 0.595 39.096 38.487 0.023 0.000 0.996 79 N HN 0.583 nan 8.380 nan 0.000 0.503 80 E N 1.033 121.238 120.200 0.008 0.000 2.390 80 E HA 0.192 4.542 4.350 0.000 0.000 0.261 80 E C -0.170 176.394 176.600 -0.059 0.000 1.076 80 E CA 0.313 56.651 56.400 -0.103 0.000 0.905 80 E CB 0.840 30.395 29.700 -0.242 0.000 0.984 80 E HN 0.033 nan 8.360 nan 0.000 0.427 81 Q N 1.414 121.097 119.800 -0.194 0.000 2.292 81 Q HA 0.372 4.712 4.340 0.000 0.000 0.270 81 Q C -1.343 174.547 176.000 -0.182 0.000 1.024 81 Q CA -0.526 55.247 55.803 -0.051 0.000 0.768 81 Q CB 1.235 29.960 28.738 -0.022 0.000 1.250 81 Q HN 0.403 nan 8.270 nan 0.000 0.447 82 F N 1.875 121.814 119.950 -0.019 0.000 2.388 82 F HA 0.509 5.036 4.527 0.000 0.000 0.358 82 F C -0.161 175.622 175.800 -0.029 0.000 1.122 82 F CA -0.814 57.169 58.000 -0.027 0.000 1.056 82 F CB 1.235 40.217 39.000 -0.029 0.000 1.155 82 F HN 0.123 nan 8.300 nan 0.000 0.461 83 V N 3.138 123.108 119.914 0.093 0.000 2.686 83 V HA 0.376 4.496 4.120 0.000 0.000 0.306 83 V C -0.384 175.717 176.094 0.012 0.000 1.065 83 V CA -1.145 61.178 62.300 0.039 0.000 0.894 83 V CB 1.917 33.740 31.823 -0.001 0.000 1.004 83 V HN 0.553 nan 8.190 nan 0.000 0.424 84 N N 2.170 120.870 118.700 0.000 0.000 2.503 84 N HA 0.529 5.269 4.740 0.000 0.000 0.267 84 N C 0.117 175.598 175.510 -0.049 0.000 1.214 84 N CA -0.115 52.924 53.050 -0.018 0.000 0.959 84 N CB 1.463 39.938 38.487 -0.019 0.000 1.142 84 N HN 0.945 nan 8.380 nan 0.000 0.455 85 A N 0.706 123.496 122.820 -0.051 0.000 2.347 85 A HA 0.510 4.830 4.320 0.000 0.000 0.287 85 A C 0.979 178.516 177.584 -0.079 0.000 1.199 85 A CA -0.191 51.802 52.037 -0.074 0.000 0.851 85 A CB -0.031 18.939 19.000 -0.050 0.000 1.118 85 A HN 0.740 nan 8.150 nan 0.000 0.525 86 A N 3.310 126.058 122.820 -0.119 0.000 1.935 86 A HA 0.204 4.524 4.320 0.000 0.000 0.214 86 A C 0.965 178.496 177.584 -0.089 0.000 1.178 86 A CA 0.972 52.947 52.037 -0.104 0.000 0.640 86 A CB 0.089 19.009 19.000 -0.133 0.000 0.825 86 A HN 0.697 nan 8.150 nan 0.000 0.447 87 K N -0.457 119.865 120.400 -0.130 0.000 2.468 87 K HA 0.678 4.999 4.320 0.000 0.000 0.252 87 K C -1.751 174.838 176.600 -0.019 0.000 0.932 87 K CA -0.251 55.997 56.287 -0.065 0.000 0.794 87 K CB 2.338 34.785 32.500 -0.088 0.000 1.241 87 K HN 0.176 nan 8.250 nan 0.000 0.428 88 I N 4.359 124.979 120.570 0.083 0.000 2.439 88 I HA 0.387 4.558 4.170 0.000 0.000 0.283 88 I C -0.786 175.455 176.117 0.206 0.000 1.023 88 I CA -0.622 60.774 61.300 0.160 0.000 1.100 88 I CB 1.263 39.392 38.000 0.215 0.000 1.238 88 I HN 0.416 nan 8.210 nan 0.000 0.445 89 I N 6.516 127.225 120.570 0.232 0.000 2.420 89 I HA 0.336 4.506 4.170 0.000 0.000 0.282 89 I C -0.208 176.094 176.117 0.307 0.000 1.019 89 I CA -0.664 60.785 61.300 0.249 0.000 1.130 89 I CB 1.207 39.365 38.000 0.264 0.000 1.262 89 I HN 0.458 nan 8.210 nan 0.000 0.454 90 K N 3.905 124.423 120.400 0.197 0.000 2.154 90 K HA 0.269 4.590 4.320 0.000 0.000 0.264 90 K C 0.221 176.912 176.600 0.151 0.000 1.008 90 K CA -0.724 55.638 56.287 0.125 0.000 0.937 90 K CB 0.680 33.168 32.500 -0.020 0.000 1.002 90 K HN 0.452 nan 8.250 nan 0.000 0.469 91 H N 4.258 123.231 119.070 -0.161 0.000 2.964 91 H HA -0.015 4.542 4.556 0.001 0.000 0.328 91 H C -1.575 173.658 175.328 -0.157 0.000 1.030 91 H CA -1.147 54.590 56.048 -0.519 0.000 1.445 91 H CB 1.053 30.348 29.762 -0.778 0.000 1.449 91 H HN 0.449 nan 8.280 nan 0.000 0.581 92 P HA -0.115 nan 4.420 nan 0.000 0.221 92 P C 0.013 177.338 177.300 0.042 0.000 1.145 92 P CA 1.276 64.313 63.100 -0.104 0.000 0.795 92 P CB 0.286 31.904 31.700 -0.136 0.000 0.775 93 N N -1.438 117.406 118.700 0.241 0.000 2.214 93 N HA 0.080 4.820 4.740 0.000 0.000 0.214 93 N C -0.083 175.537 175.510 0.184 0.000 1.132 93 N CA -0.601 52.580 53.050 0.217 0.000 0.856 93 N CB -0.174 38.450 38.487 0.229 0.000 1.020 93 N HN 0.020 nan 8.380 nan 0.000 0.509 94 F N 2.649 122.633 119.950 0.058 0.000 2.578 94 F HA 0.016 4.543 4.527 -0.000 0.000 0.381 94 F C 0.325 176.112 175.800 -0.022 0.000 1.069 94 F CA -0.451 57.541 58.000 -0.014 0.000 1.231 94 F CB 0.362 39.353 39.000 -0.015 0.000 1.086 94 F HN -0.005 nan 8.300 nan 0.000 0.564 95 D N 6.865 126.828 120.400 -0.727 0.000 2.381 95 D HA 0.158 4.798 4.640 0.000 0.000 0.235 95 D C 0.748 176.377 176.300 -1.119 0.000 1.068 95 D CA -0.533 53.048 54.000 -0.699 0.000 0.832 95 D CB 0.997 41.591 40.800 -0.344 0.000 1.101 95 D HN 0.786 nan 8.370 nan 0.000 0.515 96 R N 2.378 122.282 120.500 -0.993 0.000 2.339 96 R HA 0.018 4.358 4.340 0.000 0.000 0.199 96 R C 0.757 176.855 176.300 -0.337 0.000 1.018 96 R CA 0.366 56.069 56.100 -0.661 0.000 1.036 96 R CB 0.302 30.443 30.300 -0.264 0.000 0.899 96 R HN 0.084 nan 8.270 nan 0.000 0.473 97 K N 0.589 120.790 120.400 -0.331 0.000 2.286 97 K HA 0.042 4.362 4.320 0.000 0.000 0.203 97 K C 2.025 178.449 176.600 -0.295 0.000 1.078 97 K CA 1.603 57.742 56.287 -0.247 0.000 0.957 97 K CB -0.045 32.345 32.500 -0.183 0.000 1.018 97 K HN 0.286 nan 8.250 nan 0.000 0.484 98 T N -0.655 113.719 114.554 -0.300 0.000 3.067 98 T HA 0.151 4.501 4.350 0.000 0.000 0.257 98 T C 1.140 175.604 174.700 -0.393 0.000 1.105 98 T CA 0.183 62.098 62.100 -0.308 0.000 1.104 98 T CB -0.142 68.610 68.868 -0.194 0.000 0.925 98 T HN 0.197 nan 8.240 nan 0.000 0.498 99 L N -0.284 120.730 121.223 -0.349 0.000 4.496 99 L HA -0.168 4.172 4.340 0.000 0.000 0.419 99 L C 0.172 177.055 176.870 0.022 0.000 1.139 99 L CA 0.175 54.907 54.840 -0.180 0.000 0.975 99 L CB -2.548 39.273 42.059 -0.396 0.000 2.099 99 L HN 0.380 nan 8.230 nan 0.000 0.818 100 N N 1.724 120.397 118.700 -0.045 0.000 2.492 100 N HA 0.175 4.915 4.740 0.000 0.000 0.262 100 N C 0.616 176.182 175.510 0.093 0.000 1.202 100 N CA 1.067 54.138 53.050 0.036 0.000 0.926 100 N CB 0.213 38.691 38.487 -0.015 0.000 1.078 100 N HN 0.293 nan 8.380 nan 0.000 0.454 101 N N 0.294 119.043 118.700 0.082 0.000 2.783 101 N HA -0.211 4.529 4.740 0.000 0.000 0.247 101 N C -1.546 173.944 175.510 -0.033 0.000 1.089 101 N CA 0.439 53.433 53.050 -0.094 0.000 0.690 101 N CB -1.014 37.330 38.487 -0.238 0.000 0.991 101 N HN 0.585 nan 8.380 nan 0.000 0.552 102 D N 1.267 121.704 120.400 0.062 0.000 2.551 102 D HA 0.365 5.005 4.640 0.000 0.000 0.223 102 D C -0.414 175.762 176.300 -0.206 0.000 1.144 102 D CA 0.225 54.231 54.000 0.010 0.000 1.025 102 D CB 0.003 40.944 40.800 0.235 0.000 1.085 102 D HN 0.474 nan 8.370 nan 0.000 0.506 103 I N 1.898 122.264 120.570 -0.340 0.000 2.827 103 I HA 0.445 4.615 4.170 0.000 0.000 0.298 103 I C -1.774 174.267 176.117 -0.127 0.000 1.235 103 I CA -0.892 60.246 61.300 -0.270 0.000 1.021 103 I CB 1.826 39.539 38.000 -0.478 0.000 1.259 103 I HN 0.137 nan 8.210 nan 0.000 0.427 104 M N 7.365 126.995 119.600 0.050 0.000 2.470 104 M HA 0.541 5.021 4.480 0.000 0.000 0.285 104 M C -2.298 174.158 176.300 0.261 0.000 1.213 104 M CA -0.590 54.821 55.300 0.185 0.000 0.901 104 M CB 2.307 34.944 32.600 0.061 0.000 1.718 104 M HN 0.520 nan 8.290 nan 0.000 0.469 105 L N 4.501 125.922 121.223 0.330 0.000 2.334 105 L HA 0.662 5.002 4.340 0.000 0.000 0.276 105 L C -1.165 175.891 176.870 0.309 0.000 1.014 105 L CA -0.733 54.298 54.840 0.318 0.000 0.815 105 L CB 2.200 44.418 42.059 0.264 0.000 1.268 105 L HN 0.669 nan 8.230 nan 0.000 0.428 106 I N 2.987 123.711 120.570 0.257 0.000 2.447 106 I HA 0.311 4.481 4.170 0.000 0.000 0.287 106 I C -0.399 175.578 176.117 -0.233 0.000 1.023 106 I CA -0.578 60.748 61.300 0.042 0.000 1.083 106 I CB 2.010 40.021 38.000 0.017 0.000 1.245 106 I HN 0.484 nan 8.210 nan 0.000 0.434 107 K N 7.305 127.323 120.400 -0.637 0.000 2.211 107 K HA 0.545 4.866 4.320 0.000 0.000 0.275 107 K C -0.804 175.459 176.600 -0.563 0.000 1.024 107 K CA -0.562 55.009 56.287 -1.194 0.000 0.887 107 K CB 0.953 32.527 32.500 -1.543 0.000 1.084 107 K HN 0.554 nan 8.250 nan 0.000 0.463 108 L N 3.251 124.201 121.223 -0.455 0.000 2.417 108 L HA 0.043 4.384 4.340 0.000 0.000 0.268 108 L C 1.744 178.491 176.870 -0.205 0.000 1.158 108 L CA -0.286 54.410 54.840 -0.240 0.000 0.819 108 L CB 1.276 43.239 42.059 -0.160 0.000 1.112 108 L HN 0.853 nan 8.230 nan 0.000 0.458 109 S N -0.223 115.400 115.700 -0.129 0.000 2.442 109 S HA -0.041 4.429 4.470 0.000 0.000 0.236 109 S C 0.642 175.196 174.600 -0.076 0.000 1.007 109 S CA 0.307 58.450 58.200 -0.095 0.000 0.965 109 S CB -0.049 63.114 63.200 -0.061 0.000 0.773 109 S HN 0.609 nan 8.310 nan 0.000 0.504 110 S N 1.542 117.200 115.700 -0.070 0.000 2.537 110 S HA 0.569 5.039 4.470 0.000 0.000 0.270 110 S C -3.134 171.440 174.600 -0.043 0.000 1.142 110 S CA -1.237 56.935 58.200 -0.046 0.000 0.870 110 S CB 1.883 65.069 63.200 -0.024 0.000 1.112 110 S HN 0.048 nan 8.310 nan 0.000 0.466 111 P HA 0.165 nan 4.420 nan 0.000 0.267 111 P C -0.277 177.022 177.300 -0.002 0.000 1.205 111 P CA -0.417 62.676 63.100 -0.012 0.000 0.765 111 P CB 0.237 31.939 31.700 0.004 0.000 0.828 112 V N 1.203 121.119 119.914 0.003 0.000 3.003 112 V HA 0.311 4.432 4.120 0.000 0.000 0.305 112 V C 0.216 176.319 176.094 0.016 0.000 1.078 112 V CA -0.539 61.766 62.300 0.009 0.000 1.083 112 V CB 0.572 32.400 31.823 0.009 0.000 1.039 112 V HN 0.180 nan 8.190 nan 0.000 0.481 113 K N 4.283 124.693 120.400 0.017 0.000 2.284 113 K HA 0.520 4.840 4.320 0.000 0.000 0.287 113 K C -0.269 176.343 176.600 0.020 0.000 1.081 113 K CA -0.347 55.951 56.287 0.019 0.000 0.910 113 K CB 0.338 32.849 32.500 0.018 0.000 1.088 113 K HN 0.647 nan 8.250 nan 0.000 0.478 114 L N 3.910 125.147 121.223 0.023 0.000 2.367 114 L HA 0.330 4.670 4.340 0.000 0.000 0.275 114 L C 0.591 177.474 176.870 0.022 0.000 1.129 114 L CA -0.089 54.766 54.840 0.026 0.000 0.839 114 L CB 0.218 42.296 42.059 0.031 0.000 1.133 114 L HN 0.884 nan 8.230 nan 0.000 0.453 115 N N 1.468 120.181 118.700 0.022 0.000 3.344 115 N HA 0.392 5.132 4.740 0.000 0.000 0.296 115 N C 0.134 175.654 175.510 0.018 0.000 1.571 115 N CA -0.254 52.806 53.050 0.018 0.000 0.844 115 N CB 0.760 39.256 38.487 0.014 0.000 1.718 115 N HN 0.296 nan 8.380 nan 0.000 0.589 116 A N -0.571 122.256 122.820 0.012 0.000 2.019 116 A HA -0.055 4.266 4.320 0.000 0.000 0.219 116 A C 1.627 179.213 177.584 0.003 0.000 1.164 116 A CA 1.148 53.190 52.037 0.009 0.000 0.644 116 A CB -0.630 18.372 19.000 0.004 0.000 0.805 116 A HN 0.587 nan 8.150 nan 0.000 0.449 117 R N -1.603 118.898 120.500 0.001 0.000 2.308 117 R HA 0.249 4.589 4.340 0.000 0.000 0.202 117 R C -0.778 175.520 176.300 -0.003 0.000 0.898 117 R CA 0.200 56.295 56.100 -0.008 0.000 1.046 117 R CB 0.740 31.036 30.300 -0.007 0.000 1.026 117 R HN 0.231 nan 8.270 nan 0.000 0.512 118 V N 1.283 121.203 119.914 0.010 0.000 2.385 118 V HA 0.601 4.721 4.120 0.000 0.000 0.277 118 V C -0.691 175.426 176.094 0.039 0.000 1.012 118 V CA -0.727 61.584 62.300 0.019 0.000 0.832 118 V CB 1.241 33.071 31.823 0.013 0.000 1.028 118 V HN 0.212 nan 8.190 nan 0.000 0.436 119 A N 3.061 125.919 122.820 0.064 0.000 2.527 119 A HA 0.972 5.292 4.320 0.000 0.000 0.293 119 A C 0.034 177.699 177.584 0.135 0.000 1.117 119 A CA -0.380 51.710 52.037 0.088 0.000 0.723 119 A CB 1.940 20.993 19.000 0.090 0.000 1.313 119 A HN 0.758 nan 8.150 nan 0.000 0.411 120 T N -1.584 113.035 114.554 0.109 0.000 2.899 120 T HA 0.584 4.934 4.350 0.000 0.000 0.284 120 T C -0.252 174.493 174.700 0.076 0.000 1.004 120 T CA -0.517 61.643 62.100 0.101 0.000 1.043 120 T CB 1.295 70.201 68.868 0.063 0.000 1.013 120 T HN 1.549 nan 8.240 nan 0.000 0.518 121 V N 1.202 121.116 119.914 -0.000 0.000 2.555 121 V HA 0.738 4.858 4.120 0.000 0.000 0.302 121 V C 0.233 176.259 176.094 -0.114 0.000 1.038 121 V CA -0.845 61.353 62.300 -0.170 0.000 0.887 121 V CB 1.095 32.575 31.823 -0.572 0.000 0.991 121 V HN 1.410 nan 8.190 nan 0.000 0.434 122 A N 6.522 129.277 122.820 -0.109 0.000 2.407 122 A HA 0.604 4.924 4.320 0.000 0.000 0.248 122 A C -0.108 177.433 177.584 -0.071 0.000 1.082 122 A CA -0.298 51.698 52.037 -0.069 0.000 0.785 122 A CB 0.135 19.102 19.000 -0.054 0.000 1.020 122 A HN 0.912 nan 8.150 nan 0.000 0.489 123 L N 1.979 123.177 121.223 -0.042 0.000 2.466 123 L HA 0.280 4.620 4.340 0.000 0.000 0.257 123 L C -1.971 174.886 176.870 -0.023 0.000 1.189 123 L CA -1.832 52.993 54.840 -0.024 0.000 0.813 123 L CB 0.518 42.573 42.059 -0.007 0.000 1.118 123 L HN 0.441 nan 8.230 nan 0.000 0.471 124 P HA 0.061 nan 4.420 nan 0.000 0.268 124 P C -0.776 176.518 177.300 -0.010 0.000 1.205 124 P CA 0.056 63.149 63.100 -0.012 0.000 0.771 124 P CB 0.721 32.422 31.700 0.001 0.000 0.858 128 c N 2.513 121.104 118.600 -0.015 0.000 2.629 128 c HA 0.738 5.308 4.570 0.000 0.000 0.410 128 c C 1.374 175.452 174.090 -0.020 0.000 1.339 128 c CA 0.275 56.595 56.329 -0.016 0.000 1.810 128 c CB -0.891 41.608 42.510 -0.018 0.000 2.549 128 c HN 1.011 nan 8.230 nan 0.000 0.589 129 A N 7.189 129.994 122.820 -0.024 0.000 2.401 129 A HA 0.602 4.923 4.320 0.000 0.000 0.259 129 A C -1.306 176.260 177.584 -0.030 0.000 1.103 129 A CA -0.696 51.324 52.037 -0.029 0.000 0.789 129 A CB -0.080 18.897 19.000 -0.038 0.000 1.035 129 A HN 0.795 nan 8.150 nan 0.000 0.491 133 G N 0.452 109.222 108.800 -0.049 0.000 2.213 133 G HA2 -0.072 3.888 3.960 0.000 0.000 0.226 133 G HA3 -0.072 3.888 3.960 0.000 0.000 0.226 133 G C 0.470 175.343 174.900 -0.043 0.000 0.992 133 G CA 0.495 45.571 45.100 -0.041 0.000 0.632 133 G HN 1.709 nan 8.290 nan 0.000 0.511 134 T N 1.726 116.250 114.554 -0.050 0.000 2.853 134 T HA 0.432 4.782 4.350 0.000 0.000 0.298 134 T C 0.346 175.009 174.700 -0.061 0.000 0.978 134 T CA 0.548 62.618 62.100 -0.049 0.000 1.152 134 T CB 1.516 70.353 68.868 -0.051 0.000 0.914 134 T HN 0.492 nan 8.240 nan 0.000 0.539 135 Q N 2.041 121.816 119.800 -0.043 0.000 2.288 135 Q HA 0.411 4.752 4.340 0.000 0.000 0.254 135 Q C -0.950 175.024 176.000 -0.044 0.000 0.932 135 Q CA -0.144 55.635 55.803 -0.039 0.000 0.902 135 Q CB 0.308 29.042 28.738 -0.007 0.000 1.203 135 Q HN 0.824 nan 8.270 nan 0.000 0.415 136 c N 2.543 121.107 118.600 -0.059 0.000 3.108 136 c HA 0.706 5.276 4.570 0.000 0.000 0.321 136 c C -1.241 172.829 174.090 -0.033 0.000 1.357 136 c CA -1.049 55.243 56.329 -0.062 0.000 1.562 136 c CB 1.214 43.651 42.510 -0.121 0.000 2.003 136 c HN 0.855 nan 8.230 nan 0.000 0.460 137 L N 1.912 123.124 121.223 -0.018 0.000 2.325 137 L HA 0.724 5.064 4.340 0.000 0.000 0.281 137 L C -0.877 175.984 176.870 -0.014 0.000 1.004 137 L CA -0.068 54.779 54.840 0.011 0.000 0.823 137 L CB 0.451 42.547 42.059 0.061 0.000 1.236 137 L HN 0.582 nan 8.230 nan 0.000 0.415 138 I N 4.091 124.635 120.570 -0.042 0.000 2.460 138 I HA 0.670 4.840 4.170 0.000 0.000 0.298 138 I C -0.146 175.930 176.117 -0.068 0.000 0.989 138 I CA -0.359 60.918 61.300 -0.040 0.000 1.173 138 I CB 1.889 39.868 38.000 -0.035 0.000 1.338 138 I HN 0.752 nan 8.210 nan 0.000 0.456 139 S N 3.098 118.760 115.700 -0.064 0.000 2.579 139 S HA 0.997 5.467 4.470 0.000 0.000 0.272 139 S C -0.559 173.931 174.600 -0.182 0.000 1.141 139 S CA -0.700 57.394 58.200 -0.178 0.000 0.843 139 S CB 2.410 65.467 63.200 -0.239 0.000 1.122 139 S HN 1.158 nan 8.310 nan 0.000 0.468 140 G N -0.284 108.313 108.800 -0.338 0.000 2.316 140 G HA2 0.384 4.344 3.960 0.000 0.000 0.296 140 G HA3 0.384 4.344 3.960 0.000 0.000 0.296 140 G C -1.475 173.189 174.900 -0.393 0.000 1.399 140 G CA -0.812 44.114 45.100 -0.290 0.000 0.833 140 G HN 0.649 nan 8.290 nan 0.000 0.565 141 W N 1.302 122.522 121.300 -0.134 0.000 3.015 141 W HA 0.406 5.066 4.660 0.000 0.000 0.429 141 W C 1.040 177.491 176.519 -0.112 0.000 0.976 141 W CA -0.162 57.035 57.345 -0.247 0.000 2.086 141 W CB 0.897 29.987 29.460 -0.618 0.000 1.125 141 W HN 0.811 nan 8.180 nan 0.000 0.721 142 G N 1.197 110.093 108.800 0.161 0.000 2.653 142 G HA2 -0.070 3.890 3.960 0.000 0.000 0.265 142 G HA3 -0.070 3.890 3.960 0.000 0.000 0.265 142 G C 0.089 175.055 174.900 0.109 0.000 1.237 142 G CA -0.408 44.795 45.100 0.171 0.000 0.946 142 G HN -0.025 nan 8.290 nan 0.000 0.522 143 N N -0.833 117.931 118.700 0.107 0.000 2.356 143 N HA -0.035 4.705 4.740 0.000 0.000 0.252 143 N C 1.532 177.076 175.510 0.057 0.000 1.241 143 N CA 0.836 53.932 53.050 0.077 0.000 0.861 143 N CB 0.900 39.434 38.487 0.078 0.000 1.075 143 N HN 0.487 nan 8.380 nan 0.000 0.461 144 T N 0.489 115.068 114.554 0.042 0.000 3.069 144 T HA 0.269 4.619 4.350 0.000 0.000 0.252 144 T C 0.673 175.393 174.700 0.033 0.000 1.053 144 T CA -0.080 62.038 62.100 0.030 0.000 0.964 144 T CB -0.184 68.694 68.868 0.018 0.000 1.005 144 T HN 0.280 nan 8.240 nan 0.000 0.532 145 L N 1.055 122.301 121.223 0.038 0.000 2.346 145 L HA 0.526 4.866 4.340 0.000 0.000 0.276 145 L C 1.431 178.327 176.870 0.044 0.000 1.006 145 L CA -0.783 54.079 54.840 0.037 0.000 0.817 145 L CB 1.990 44.069 42.059 0.032 0.000 1.272 145 L HN 0.046 nan 8.230 nan 0.000 0.421 146 S N 0.688 116.413 115.700 0.042 0.000 2.414 146 S HA 0.046 4.516 4.470 0.000 0.000 0.227 146 S C 0.675 175.302 174.600 0.045 0.000 1.022 146 S CA 0.572 58.801 58.200 0.048 0.000 0.958 146 S CB 0.201 63.428 63.200 0.045 0.000 0.797 146 S HN 0.640 nan 8.310 nan 0.000 0.493 147 S N 0.603 116.325 115.700 0.036 0.000 2.552 147 S HA 0.685 5.155 4.470 0.000 0.000 0.314 147 S C 0.023 174.640 174.600 0.029 0.000 1.099 147 S CA -0.237 57.982 58.200 0.032 0.000 1.070 147 S CB 1.169 64.385 63.200 0.027 0.000 0.998 147 S HN 0.914 nan 8.310 nan 0.000 0.474 148 G N 1.205 110.023 108.800 0.029 0.000 2.627 148 G HA2 0.045 4.005 3.960 0.000 0.000 0.214 148 G HA3 0.045 4.005 3.960 0.000 0.000 0.214 148 G C -1.293 173.624 174.900 0.030 0.000 1.331 148 G CA -0.254 44.862 45.100 0.026 0.000 0.891 148 G HN 1.295 nan 8.290 nan 0.000 0.539 149 V N 1.076 121.006 119.914 0.026 0.000 2.760 149 V HA 0.809 4.930 4.120 0.000 0.000 0.309 149 V C -0.702 175.408 176.094 0.026 0.000 1.077 149 V CA -0.193 62.125 62.300 0.030 0.000 0.910 149 V CB 1.809 33.649 31.823 0.028 0.000 1.008 149 V HN 1.333 nan 8.190 nan 0.000 0.424 150 N N 4.499 123.218 118.700 0.032 0.000 2.571 150 N HA 0.345 5.085 4.740 0.000 0.000 0.286 150 N C -1.174 174.358 175.510 0.037 0.000 1.138 150 N CA -0.362 52.705 53.050 0.028 0.000 0.859 150 N CB 2.068 40.569 38.487 0.025 0.000 1.414 150 N HN 0.765 nan 8.380 nan 0.000 0.529 151 E N 3.668 123.890 120.200 0.037 0.000 2.089 151 E HA 0.294 4.644 4.350 0.000 0.000 0.284 151 E C -2.018 174.609 176.600 0.046 0.000 1.023 151 E CA -1.580 54.850 56.400 0.051 0.000 0.819 151 E CB 1.326 31.057 29.700 0.051 0.000 1.076 151 E HN 0.423 nan 8.360 nan 0.000 0.396 152 P HA 0.056 nan 4.420 nan 0.000 0.275 152 P C -0.391 176.964 177.300 0.093 0.000 1.227 152 P CA -0.226 62.908 63.100 0.056 0.000 0.781 152 P CB 1.338 33.059 31.700 0.035 0.000 0.906 153 D N 1.153 121.583 120.400 0.051 0.000 2.137 153 D HA 0.027 4.668 4.640 0.000 0.000 0.202 153 D C 0.820 177.173 176.300 0.089 0.000 0.970 153 D CA 1.107 55.127 54.000 0.033 0.000 0.837 153 D CB 0.030 40.829 40.800 -0.002 0.000 0.981 153 D HN 0.351 nan 8.370 nan 0.000 0.475 154 L N 1.341 122.569 121.223 0.007 0.000 2.334 154 L HA 0.250 4.590 4.340 0.000 0.000 0.277 154 L C 0.043 176.780 176.870 -0.222 0.000 1.075 154 L CA -1.129 53.600 54.840 -0.184 0.000 0.804 154 L CB 1.337 43.213 42.059 -0.305 0.000 1.174 154 L HN -0.086 nan 8.230 nan 0.000 0.438 155 L N 3.357 124.320 121.223 -0.433 0.000 2.540 155 L HA 0.012 4.352 4.340 0.000 0.000 0.276 155 L C 0.019 176.587 176.870 -0.504 0.000 1.212 155 L CA 0.757 55.052 54.840 -0.908 0.000 0.893 155 L CB 0.078 41.637 42.059 -0.833 0.000 1.138 155 L HN 0.509 nan 8.230 nan 0.000 0.491 156 Q N 4.199 123.684 119.800 -0.525 0.000 2.235 156 Q HA 0.430 4.770 4.340 0.000 0.000 0.256 156 Q C -0.878 174.867 176.000 -0.424 0.000 0.951 156 Q CA -0.349 55.233 55.803 -0.368 0.000 0.890 156 Q CB 1.881 30.465 28.738 -0.256 0.000 1.279 156 Q HN 0.733 nan 8.270 nan 0.000 0.444 157 c N 1.726 119.982 118.600 -0.573 0.000 2.707 157 c HA 0.789 5.359 4.570 0.000 0.000 0.313 157 c C -0.917 172.744 174.090 -0.715 0.000 1.209 157 c CA -0.617 55.302 56.329 -0.683 0.000 1.635 157 c CB 1.647 43.609 42.510 -0.912 0.000 2.206 157 c HN 0.761 nan 8.230 nan 0.000 0.485 158 L N 2.832 123.859 121.223 -0.327 0.000 2.562 158 L HA 0.499 4.840 4.340 0.000 0.000 0.266 158 L C -1.456 175.460 176.870 0.077 0.000 0.949 158 L CA 0.152 54.959 54.840 -0.056 0.000 0.879 158 L CB 1.610 43.675 42.059 0.011 0.000 1.278 158 L HN 0.626 nan 8.230 nan 0.000 0.404 159 D N 4.952 125.482 120.400 0.217 0.000 2.280 159 D HA 0.707 5.347 4.640 0.000 0.000 0.243 159 D C -0.558 175.862 176.300 0.200 0.000 1.129 159 D CA 0.165 54.272 54.000 0.178 0.000 0.848 159 D CB 1.996 42.915 40.800 0.199 0.000 1.107 159 D HN 0.763 nan 8.370 nan 0.000 0.471 160 A N 3.739 126.586 122.820 0.045 0.000 2.594 160 A HA 0.675 4.996 4.320 0.000 0.000 0.295 160 A C -2.911 174.543 177.584 -0.216 0.000 1.071 160 A CA -1.248 50.708 52.037 -0.135 0.000 0.685 160 A CB 2.562 21.395 19.000 -0.280 0.000 1.285 160 A HN 0.259 nan 8.150 nan 0.000 0.405 161 P HA 0.515 nan 4.420 nan 0.000 0.287 161 P C -0.782 176.376 177.300 -0.237 0.000 1.270 161 P CA -0.464 62.508 63.100 -0.213 0.000 0.844 161 P CB 1.026 32.630 31.700 -0.160 0.000 1.068 162 L N 2.293 123.414 121.223 -0.171 0.000 2.410 162 L HA 0.222 4.562 4.340 0.000 0.000 0.273 162 L C 0.792 177.589 176.870 -0.121 0.000 1.152 162 L CA -0.296 54.453 54.840 -0.151 0.000 0.855 162 L CB -0.260 41.733 42.059 -0.111 0.000 1.129 162 L HN 0.240 nan 8.230 nan 0.000 0.463 163 L N 4.630 125.787 121.223 -0.110 0.000 2.379 163 L HA 0.426 4.766 4.340 0.000 0.000 0.269 163 L C -2.043 174.799 176.870 -0.047 0.000 1.084 163 L CA -1.980 52.812 54.840 -0.079 0.000 0.802 163 L CB 0.910 42.925 42.059 -0.074 0.000 1.175 163 L HN 0.343 nan 8.230 nan 0.000 0.448 164 P HA -0.006 nan 4.420 nan 0.000 0.265 164 P C -0.087 177.207 177.300 -0.009 0.000 1.193 164 P CA -0.079 63.010 63.100 -0.018 0.000 0.765 164 P CB 0.674 32.367 31.700 -0.011 0.000 0.823 165 Q N 3.820 123.617 119.800 -0.006 0.000 2.181 165 Q HA -0.217 4.123 4.340 0.000 0.000 0.205 165 Q C 1.937 177.946 176.000 0.015 0.000 0.980 165 Q CA 2.321 58.127 55.803 0.004 0.000 0.862 165 Q CB -0.889 27.852 28.738 0.004 0.000 0.905 165 Q HN 0.562 nan 8.270 nan 0.000 0.429 166 A N 0.206 123.033 122.820 0.012 0.000 1.933 166 A HA -0.189 4.131 4.320 0.000 0.000 0.218 166 A C 1.706 179.302 177.584 0.022 0.000 1.175 166 A CA 1.757 53.805 52.037 0.018 0.000 0.628 166 A CB -0.507 18.500 19.000 0.012 0.000 0.814 166 A HN 0.396 nan 8.150 nan 0.000 0.444 167 D N -0.935 119.474 120.400 0.015 0.000 2.149 167 D HA -0.099 4.541 4.640 0.000 0.000 0.201 167 D C 1.955 178.274 176.300 0.032 0.000 0.972 167 D CA 1.152 55.162 54.000 0.016 0.000 0.835 167 D CB -0.606 40.198 40.800 0.006 0.000 0.966 167 D HN 0.441 nan 8.370 nan 0.000 0.476 168 c N 1.261 119.884 118.600 0.039 0.000 2.429 168 c HA -0.097 4.473 4.570 0.000 0.000 0.277 168 c C 2.455 176.622 174.090 0.129 0.000 1.262 168 c CA 0.848 57.222 56.329 0.076 0.000 1.733 168 c CB -0.787 41.738 42.510 0.025 0.000 2.010 168 c HN 0.310 nan 8.230 nan 0.000 0.483 169 E N 0.396 120.648 120.200 0.087 0.000 2.150 169 E HA -0.091 4.259 4.350 0.000 0.000 0.193 169 E C 2.304 178.958 176.600 0.090 0.000 0.985 169 E CA 1.150 57.611 56.400 0.101 0.000 0.814 169 E CB -0.211 29.531 29.700 0.069 0.000 0.752 169 E HN 0.749 nan 8.360 nan 0.000 0.466 170 A N 0.811 123.664 122.820 0.056 0.000 1.968 170 A HA -0.095 4.225 4.320 0.000 0.000 0.217 170 A C 2.267 179.853 177.584 0.003 0.000 1.169 170 A CA 1.160 53.216 52.037 0.031 0.000 0.638 170 A CB -0.124 18.886 19.000 0.018 0.000 0.812 170 A HN 0.073 nan 8.150 nan 0.000 0.446 171 S N -1.902 113.787 115.700 -0.018 0.000 2.414 171 S HA 0.037 4.507 4.470 0.000 0.000 0.227 171 S C -0.080 174.295 174.600 -0.374 0.000 1.022 171 S CA 0.624 58.711 58.200 -0.188 0.000 0.958 171 S CB -0.234 62.839 63.200 -0.213 0.000 0.797 171 S HN 0.612 nan 8.310 nan 0.000 0.493 172 Y N 1.569 121.881 120.300 0.019 0.000 2.562 172 Y HA 0.323 4.873 4.550 0.001 0.000 0.363 172 Y C -2.692 173.280 175.900 0.121 0.000 0.991 172 Y CA -2.810 55.339 58.100 0.082 0.000 1.121 172 Y CB 0.508 38.975 38.460 0.011 0.000 1.159 172 Y HN 0.044 nan 8.280 nan 0.000 0.651 173 P HA -0.018 nan 4.420 nan 0.000 0.260 173 P C 1.030 178.426 177.300 0.160 0.000 1.185 173 P CA 1.578 64.765 63.100 0.146 0.000 0.763 173 P CB 0.883 32.641 31.700 0.098 0.000 0.776 174 G N 3.516 112.395 108.800 0.132 0.000 2.166 174 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 174 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 174 G C 0.814 175.793 174.900 0.131 0.000 0.986 174 G CA 0.110 45.277 45.100 0.110 0.000 0.683 174 G HN 0.534 nan 8.290 nan 0.000 0.527 175 K N -0.548 119.973 120.400 0.202 0.000 2.402 175 K HA 0.348 4.668 4.320 0.000 0.000 0.204 175 K C 0.679 177.433 176.600 0.257 0.000 1.056 175 K CA -0.038 56.386 56.287 0.229 0.000 1.069 175 K CB 1.002 33.733 32.500 0.384 0.000 0.888 175 K HN 0.403 nan 8.250 nan 0.000 0.546 176 I N 2.839 123.529 120.570 0.200 0.000 2.321 176 I HA 0.136 4.306 4.170 0.000 0.000 0.291 176 I C 0.849 177.028 176.117 0.104 0.000 0.998 176 I CA -0.351 61.043 61.300 0.157 0.000 1.227 176 I CB 1.059 39.120 38.000 0.101 0.000 1.368 176 I HN -0.029 nan 8.210 nan 0.000 0.466 177 T N 0.725 115.339 114.554 0.100 0.000 2.923 177 T HA 0.334 4.684 4.350 0.000 0.000 0.281 177 T C 0.645 175.375 174.700 0.049 0.000 0.995 177 T CA -0.621 61.516 62.100 0.063 0.000 0.985 177 T CB 1.635 70.537 68.868 0.056 0.000 1.114 177 T HN 0.420 nan 8.240 nan 0.000 0.548 178 D N 0.442 120.857 120.400 0.025 0.000 2.378 178 D HA -0.003 4.637 4.640 0.000 0.000 0.222 178 D C 0.872 177.176 176.300 0.008 0.000 0.980 178 D CA 0.514 54.519 54.000 0.008 0.000 0.907 178 D CB -0.143 40.650 40.800 -0.012 0.000 0.899 178 D HN 0.450 nan 8.370 nan 0.000 0.527 179 N N -0.166 118.556 118.700 0.038 0.000 2.268 179 N HA 0.126 4.866 4.740 0.000 0.000 0.204 179 N C 0.079 175.674 175.510 0.142 0.000 1.124 179 N CA 0.140 53.242 53.050 0.086 0.000 0.838 179 N CB 0.691 39.257 38.487 0.132 0.000 0.994 179 N HN 0.246 nan 8.380 nan 0.000 0.489 180 M N -0.030 119.628 119.600 0.097 0.000 2.572 180 M HA 0.442 4.922 4.480 0.000 0.000 0.299 180 M C -1.062 175.258 176.300 0.034 0.000 1.205 180 M CA -0.861 54.489 55.300 0.084 0.000 0.876 180 M CB 3.561 36.218 32.600 0.095 0.000 1.728 180 M HN -0.321 nan 8.290 nan 0.000 0.458 181 V N 1.196 121.122 119.914 0.020 0.000 2.851 181 V HA 0.489 4.609 4.120 0.000 0.000 0.307 181 V C -1.421 174.676 176.094 0.005 0.000 1.129 181 V CA -0.527 61.774 62.300 0.002 0.000 0.932 181 V CB 1.945 33.771 31.823 0.004 0.000 1.024 181 V HN 1.051 nan 8.190 nan 0.000 0.426 182 c N 5.527 124.107 118.600 -0.033 0.000 2.452 182 c HA 0.695 5.265 4.570 0.000 0.000 0.379 182 c C 0.183 174.251 174.090 -0.037 0.000 1.275 182 c CA -0.393 55.925 56.329 -0.019 0.000 2.056 182 c CB 0.697 43.187 42.510 -0.034 0.000 2.506 182 c HN 0.687 nan 8.230 nan 0.000 0.560 183 V N 4.677 124.582 119.914 -0.014 0.000 2.380 183 V HA 0.307 4.427 4.120 0.000 0.000 0.272 183 V C -0.706 175.274 176.094 -0.190 0.000 1.011 183 V CA -0.251 61.907 62.300 -0.238 0.000 0.826 183 V CB -0.061 31.384 31.823 -0.630 0.000 1.040 183 V HN 0.686 nan 8.190 nan 0.000 0.441 184 F N 3.262 123.227 119.950 0.025 0.000 2.404 184 F HA 0.452 4.981 4.527 0.003 0.000 0.345 184 F C 1.347 177.156 175.800 0.016 0.000 1.110 184 F CA -0.683 57.327 58.000 0.017 0.000 1.130 184 F CB 1.178 40.188 39.000 0.017 0.000 1.129 184 F HN 0.256 nan 8.300 nan 0.000 0.500 185 L N 2.137 123.448 121.223 0.147 0.000 2.275 185 L HA -0.133 4.207 4.340 0.000 0.000 0.215 185 L C 2.333 179.257 176.870 0.090 0.000 1.119 185 L CA 0.913 55.804 54.840 0.085 0.000 0.790 185 L CB -0.379 41.710 42.059 0.051 0.000 0.919 185 L HN 0.692 nan 8.230 nan 0.000 0.443 186 E N 1.056 121.330 120.200 0.125 0.000 2.502 186 E HA 0.056 4.407 4.350 0.000 0.000 0.194 186 E C 0.791 177.437 176.600 0.076 0.000 1.062 186 E CA 0.670 57.117 56.400 0.079 0.000 0.867 186 E CB 0.010 29.744 29.700 0.057 0.000 0.888 186 E HN 0.258 nan 8.360 nan 0.000 0.510 187 G N 2.242 111.119 108.800 0.128 0.000 3.129 187 G HA2 -0.278 3.682 3.960 0.000 0.000 0.686 187 G HA3 -0.278 3.682 3.960 0.000 0.000 0.686 187 G C -0.657 174.288 174.900 0.075 0.000 0.989 187 G CA 0.003 45.173 45.100 0.116 0.000 0.810 187 G HN 0.262 nan 8.290 nan 0.000 0.539 188 K N 0.639 121.077 120.400 0.063 0.000 6.613 188 K HA -0.064 4.256 4.320 0.000 0.000 0.610 188 K C -0.087 176.668 176.600 0.258 0.000 2.531 188 K CA 1.798 58.162 56.287 0.129 0.000 1.926 188 K CB 0.013 32.553 32.500 0.067 0.000 1.900 188 K HN 1.084 nan 8.250 nan 0.000 0.273 189 D N -0.653 119.858 120.400 0.185 0.000 2.808 189 D HA 0.186 4.826 4.640 0.000 0.000 0.294 189 D C -1.127 175.254 176.300 0.134 0.000 1.278 189 D CA 0.120 54.225 54.000 0.176 0.000 0.756 189 D CB 1.023 41.910 40.800 0.145 0.000 1.271 189 D HN 0.377 nan 8.370 nan 0.000 0.425 190 S N -0.452 115.335 115.700 0.145 0.000 2.669 190 S HA 0.765 5.235 4.470 0.000 0.000 0.270 190 S C 0.063 174.713 174.600 0.082 0.000 1.225 190 S CA -0.461 57.808 58.200 0.115 0.000 0.991 190 S CB 1.478 64.763 63.200 0.143 0.000 0.987 190 S HN 0.699 nan 8.310 nan 0.000 0.552 191 c N -0.128 118.521 118.600 0.083 0.000 3.320 191 c HA 0.500 5.071 4.570 0.000 0.000 0.335 191 c C -1.299 172.858 174.090 0.112 0.000 1.430 191 c CA -0.542 55.840 56.329 0.089 0.000 1.271 191 c CB 1.124 43.684 42.510 0.083 0.000 1.609 191 c HN 1.017 nan 8.230 nan 0.000 0.457 192 Q N 1.029 120.901 119.800 0.119 0.000 2.436 192 Q HA 0.377 4.717 4.340 0.000 0.000 0.326 192 Q C 1.003 177.110 176.000 0.179 0.000 1.079 192 Q CA 2.234 58.125 55.803 0.147 0.000 1.049 192 Q CB -0.063 28.754 28.738 0.131 0.000 1.047 192 Q HN 1.487 nan 8.270 nan 0.000 0.386 193 G N 2.654 111.585 108.800 0.217 0.000 2.231 193 G HA2 -0.201 3.760 3.960 0.000 0.000 0.206 193 G HA3 -0.201 3.760 3.960 0.000 0.000 0.206 193 G C 0.516 175.611 174.900 0.325 0.000 0.996 193 G CA 0.066 45.340 45.100 0.290 0.000 0.645 193 G HN 0.600 nan 8.290 nan 0.000 0.498 194 D N 1.162 121.695 120.400 0.222 0.000 2.305 194 D HA 0.355 4.995 4.640 0.000 0.000 0.206 194 D C 1.888 178.280 176.300 0.153 0.000 0.974 194 D CA 0.935 55.045 54.000 0.182 0.000 0.871 194 D CB -0.119 40.758 40.800 0.128 0.000 0.947 194 D HN 0.874 nan 8.370 nan 0.000 0.516 195 A N 0.132 123.044 122.820 0.154 0.000 2.603 195 A HA 0.295 4.616 4.320 0.000 0.000 0.235 195 A C 1.650 179.244 177.584 0.017 0.000 1.035 195 A CA 1.201 53.315 52.037 0.127 0.000 0.755 195 A CB -0.209 18.935 19.000 0.240 0.000 0.954 195 A HN 0.427 nan 8.150 nan 0.000 0.511 196 G N 1.498 110.298 108.800 0.001 0.000 2.225 196 G HA2 -0.021 3.940 3.960 0.000 0.000 0.254 196 G HA3 -0.021 3.940 3.960 0.000 0.000 0.254 196 G C 1.128 176.054 174.900 0.044 0.000 0.988 196 G CA 0.664 45.749 45.100 -0.026 0.000 0.625 196 G HN 2.112 nan 8.290 nan 0.000 0.527 197 G N 0.853 109.704 108.800 0.086 0.000 2.651 197 G HA2 0.572 4.532 3.960 0.000 0.000 0.260 197 G HA3 0.572 4.532 3.960 0.000 0.000 0.260 197 G C -1.848 173.131 174.900 0.131 0.000 1.216 197 G CA -0.136 45.032 45.100 0.114 0.000 0.913 197 G HN 0.389 nan 8.290 nan 0.000 0.535 198 P HA 0.348 nan 4.420 nan 0.000 0.282 198 P C -0.911 176.441 177.300 0.087 0.000 1.249 198 P CA -0.429 62.753 63.100 0.137 0.000 0.806 198 P CB 1.977 33.835 31.700 0.264 0.000 0.984 199 V N 3.442 123.366 119.914 0.018 0.000 2.398 199 V HA 0.180 4.300 4.120 0.000 0.000 0.282 199 V C 0.099 176.149 176.094 -0.075 0.000 1.014 199 V CA -0.616 61.634 62.300 -0.082 0.000 0.838 199 V CB 1.772 33.459 31.823 -0.226 0.000 1.018 199 V HN 0.271 nan 8.190 nan 0.000 0.432 200 V N 3.890 123.772 119.914 -0.053 0.000 2.398 200 V HA 0.479 4.600 4.120 0.000 0.000 0.286 200 V C -0.158 175.899 176.094 -0.062 0.000 1.026 200 V CA -0.347 61.900 62.300 -0.087 0.000 0.868 200 V CB 1.692 33.436 31.823 -0.132 0.000 0.982 200 V HN 0.945 nan 8.190 nan 0.000 0.443 201 c N 4.638 123.196 118.600 -0.071 0.000 2.364 201 c HA 0.492 5.062 4.570 0.000 0.000 0.324 201 c C 0.513 174.576 174.090 -0.046 0.000 1.234 201 c CA -1.188 55.109 56.329 -0.054 0.000 1.417 201 c CB 0.378 42.850 42.510 -0.063 0.000 2.101 201 c HN 0.964 nan 8.230 nan 0.000 0.466 202 N N 1.805 120.487 118.700 -0.030 0.000 2.727 202 N HA -0.190 4.551 4.740 0.000 0.000 0.249 202 N C 1.049 176.540 175.510 -0.032 0.000 1.048 202 N CA 1.774 54.809 53.050 -0.024 0.000 0.714 202 N CB -1.210 37.263 38.487 -0.023 0.000 0.959 202 N HN 1.691 nan 8.380 nan 0.000 0.544 203 G N -1.304 107.472 108.800 -0.040 0.000 2.168 203 G HA2 -0.329 3.631 3.960 0.000 0.000 0.263 203 G HA3 -0.329 3.631 3.960 0.000 0.000 0.263 203 G C 0.005 174.845 174.900 -0.100 0.000 0.977 203 G CA 1.059 46.123 45.100 -0.061 0.000 0.659 203 G HN 0.626 nan 8.290 nan 0.000 0.533 210 Q N 1.949 121.721 119.800 -0.046 0.000 2.402 210 Q HA 0.479 4.819 4.340 0.000 0.000 0.206 210 Q C 0.644 176.643 176.000 -0.001 0.000 0.919 210 Q CA 0.836 56.625 55.803 -0.024 0.000 0.923 210 Q CB 1.593 30.302 28.738 -0.048 0.000 1.048 210 Q HN 0.739 nan 8.270 nan 0.000 0.515 211 G N 0.115 108.910 108.800 -0.008 0.000 2.690 211 G HA2 0.669 4.629 3.960 0.000 0.000 0.291 211 G HA3 0.669 4.629 3.960 0.000 0.000 0.291 211 G C -1.378 173.585 174.900 0.106 0.000 1.403 211 G CA -0.556 44.572 45.100 0.046 0.000 0.864 211 G HN 0.022 nan 8.290 nan 0.000 0.480 212 I N 0.896 121.580 120.570 0.190 0.000 2.466 212 I HA 0.238 4.408 4.170 0.000 0.000 0.289 212 I C 0.026 176.300 176.117 0.262 0.000 1.026 212 I CA -1.046 60.363 61.300 0.180 0.000 1.078 212 I CB 2.361 40.416 38.000 0.092 0.000 1.249 212 I HN 0.163 nan 8.210 nan 0.000 0.429 213 V N 5.254 125.325 119.914 0.262 0.000 2.509 213 V HA -0.037 4.083 4.120 0.000 0.000 0.297 213 V C 0.788 176.892 176.094 0.017 0.000 1.014 213 V CA 0.827 63.180 62.300 0.089 0.000 1.127 213 V CB 0.734 32.635 31.823 0.130 0.000 0.925 213 V HN 0.977 nan 8.190 nan 0.000 0.480 214 S N 4.828 120.444 115.700 -0.139 0.000 3.393 214 S HA 0.380 4.850 4.470 0.000 0.000 0.209 214 S C -0.095 174.620 174.600 0.191 0.000 0.897 214 S CA 0.034 58.318 58.200 0.140 0.000 0.825 214 S CB 0.580 63.898 63.200 0.197 0.000 0.898 214 S HN 0.884 nan 8.310 nan 0.000 0.615 215 W N 0.272 121.436 121.300 -0.227 0.000 2.961 215 W HA 0.660 5.320 4.660 0.000 0.000 0.368 215 W C -0.442 175.921 176.519 -0.260 0.000 1.213 215 W CA -0.449 56.774 57.345 -0.203 0.000 1.173 215 W CB 0.358 29.716 29.460 -0.171 0.000 1.487 215 W HN 0.736 nan 8.180 nan 0.000 0.585 216 G N -0.196 108.670 108.800 0.110 0.000 2.325 216 G HA2 0.428 4.388 3.960 0.000 0.000 0.297 216 G HA3 0.428 4.388 3.960 0.000 0.000 0.297 216 G C -2.477 172.629 174.900 0.345 0.000 1.448 216 G CA -0.948 44.103 45.100 -0.082 0.000 0.838 216 G HN 0.473 nan 8.290 nan 0.000 0.579 220 c N 0.748 119.413 118.600 0.108 0.000 3.246 220 c HA 0.765 5.335 4.570 0.000 0.000 0.204 220 c C -0.429 173.713 174.090 0.087 0.000 1.879 220 c CA -0.362 56.023 56.329 0.094 0.000 1.318 220 c CB -2.138 40.422 42.510 0.085 0.000 2.288 220 c HN 0.610 nan 8.230 nan 0.000 0.530 221 L N 1.104 122.374 121.223 0.078 0.000 3.870 221 L HA 0.232 4.572 4.340 0.000 0.000 0.232 221 L C -2.692 174.210 176.870 0.053 0.000 1.017 221 L CA -0.868 54.009 54.840 0.062 0.000 1.032 221 L CB 1.548 43.647 42.059 0.067 0.000 1.585 221 L HN -0.057 nan 8.230 nan 0.000 0.417 222 P HA 0.099 nan 4.420 nan 0.000 0.271 222 P C -0.065 177.241 177.300 0.010 0.000 1.216 222 P CA 0.525 63.645 63.100 0.033 0.000 0.776 222 P CB 1.064 32.781 31.700 0.027 0.000 0.881 223 D N 1.210 121.609 120.400 -0.001 0.000 3.077 223 D HA -0.182 4.458 4.640 0.000 0.000 0.212 223 D C -0.737 175.480 176.300 -0.137 0.000 1.125 223 D CA 1.308 55.279 54.000 -0.048 0.000 0.970 223 D CB -2.036 38.736 40.800 -0.046 0.000 1.110 223 D HN 0.564 nan 8.370 nan 0.000 0.419 224 N N 0.104 118.747 118.700 -0.095 0.000 2.711 224 N HA 0.250 4.990 4.740 0.000 0.000 0.263 224 N C -2.778 172.755 175.510 0.039 0.000 1.667 224 N CA -0.934 52.014 53.050 -0.169 0.000 0.785 224 N CB 1.609 40.025 38.487 -0.118 0.000 1.231 224 N HN 0.077 nan 8.380 nan 0.000 0.503 225 P HA 0.132 nan 4.420 nan 0.000 0.272 225 P C 0.526 177.867 177.300 0.068 0.000 1.230 225 P CA -0.053 63.102 63.100 0.092 0.000 0.788 225 P CB 0.737 32.470 31.700 0.055 0.000 0.949 226 G N 0.403 109.224 108.800 0.034 0.000 2.491 226 G HA2 0.345 4.306 3.960 0.000 0.000 0.238 226 G HA3 0.345 4.306 3.960 0.000 0.000 0.238 226 G C -0.407 174.279 174.900 -0.356 0.000 1.277 226 G CA -0.345 44.644 45.100 -0.184 0.000 0.851 226 G HN 0.351 nan 8.290 nan 0.000 0.573 227 V N 1.878 121.260 119.914 -0.887 0.000 2.483 227 V HA 0.491 4.611 4.120 0.000 0.000 0.295 227 V C -0.851 174.728 176.094 -0.858 0.000 1.035 227 V CA -0.588 61.142 62.300 -0.950 0.000 0.896 227 V CB 1.000 31.678 31.823 -1.908 0.000 0.986 227 V HN 0.618 nan 8.190 nan 0.000 0.447 228 Y N 0.498 120.627 120.300 -0.285 0.000 2.499 228 Y HA 0.480 5.029 4.550 -0.000 0.000 0.347 228 Y C 0.704 176.587 175.900 -0.027 0.000 0.987 228 Y CA -0.942 57.091 58.100 -0.111 0.000 1.044 228 Y CB 1.827 40.237 38.460 -0.085 0.000 1.245 228 Y HN 0.531 nan 8.280 nan 0.000 0.461 229 T N 2.465 117.119 114.554 0.166 0.000 2.834 229 T HA 0.062 4.412 4.350 0.000 0.000 0.298 229 T C 0.078 174.882 174.700 0.174 0.000 0.966 229 T CA -0.455 61.734 62.100 0.149 0.000 1.141 229 T CB 0.083 68.989 68.868 0.064 0.000 0.905 229 T HN 0.371 nan 8.240 nan 0.000 0.535 230 K N 4.094 124.617 120.400 0.204 0.000 2.167 230 K HA 0.169 4.489 4.320 0.000 0.000 0.275 230 K C 1.103 177.856 176.600 0.255 0.000 1.103 230 K CA -0.325 56.062 56.287 0.167 0.000 0.963 230 K CB -0.143 32.419 32.500 0.103 0.000 1.243 230 K HN 0.397 nan 8.250 nan 0.000 0.407 231 V N 3.235 123.276 119.914 0.213 0.000 2.453 231 V HA -0.364 3.756 4.120 0.000 0.000 0.252 231 V C 2.319 178.542 176.094 0.215 0.000 1.068 231 V CA 1.940 64.394 62.300 0.258 0.000 1.070 231 V CB -1.086 30.820 31.823 0.139 0.000 0.664 231 V HN 0.996 nan 8.190 nan 0.000 0.461 232 c N 0.285 118.946 118.600 0.102 0.000 2.422 232 c HA -0.064 4.506 4.570 0.000 0.000 0.286 232 c C 2.137 176.222 174.090 -0.007 0.000 1.412 232 c CA 0.649 57.003 56.329 0.042 0.000 1.786 232 c CB -1.697 40.819 42.510 0.010 0.000 1.835 232 c HN 0.579 nan 8.230 nan 0.000 0.533 233 N N -0.256 118.396 118.700 -0.080 0.000 2.412 233 N HA 0.100 4.840 4.740 0.000 0.000 0.184 233 N C 0.492 175.715 175.510 -0.477 0.000 1.101 233 N CA 0.766 53.620 53.050 -0.326 0.000 0.881 233 N CB -0.277 37.883 38.487 -0.545 0.000 0.969 233 N HN 0.765 nan 8.380 nan 0.000 0.459 234 Y N -1.093 119.264 120.300 0.095 0.000 2.612 234 Y HA 0.272 4.822 4.550 0.000 0.000 0.250 234 Y C 1.699 177.729 175.900 0.217 0.000 1.175 234 Y CA -0.296 57.924 58.100 0.201 0.000 1.205 234 Y CB 0.223 38.827 38.460 0.240 0.000 1.201 234 Y HN -0.207 nan 8.280 nan 0.000 0.532 235 V N 0.027 120.063 119.914 0.204 0.000 2.332 235 V HA -0.286 3.835 4.120 0.000 0.000 0.248 235 V C 1.765 177.917 176.094 0.098 0.000 1.055 235 V CA 2.208 64.582 62.300 0.125 0.000 1.038 235 V CB -0.213 31.645 31.823 0.059 0.000 0.651 235 V HN 0.396 nan 8.190 nan 0.000 0.450 236 D N -1.266 119.199 120.400 0.108 0.000 2.117 236 D HA -0.214 4.427 4.640 0.000 0.000 0.197 236 D C 1.774 178.144 176.300 0.117 0.000 0.987 236 D CA 1.511 55.560 54.000 0.082 0.000 0.829 236 D CB -0.248 40.599 40.800 0.078 0.000 0.961 236 D HN 0.661 nan 8.370 nan 0.000 0.460 237 W N 1.843 123.182 121.300 0.066 0.000 2.358 237 W HA -0.102 4.558 4.660 0.000 0.000 0.303 237 W C 2.112 178.643 176.519 0.019 0.000 1.208 237 W CA 1.053 58.446 57.345 0.079 0.000 1.274 237 W CB -0.468 29.130 29.460 0.230 0.000 1.138 237 W HN -0.140 nan 8.180 nan 0.000 0.515 238 I N 0.494 121.031 120.570 -0.055 0.000 2.142 238 I HA -0.377 3.793 4.170 0.000 0.000 0.240 238 I C 2.557 178.417 176.117 -0.428 0.000 1.078 238 I CA 1.841 62.933 61.300 -0.348 0.000 1.343 238 I CB -0.803 37.161 38.000 -0.060 0.000 1.046 238 I HN 0.088 nan 8.210 nan 0.000 0.405 239 Q N 0.351 120.004 119.800 -0.245 0.000 2.084 239 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 239 Q C 1.808 177.643 176.000 -0.276 0.000 0.978 239 Q CA 1.506 57.165 55.803 -0.241 0.000 0.844 239 Q CB -0.133 28.527 28.738 -0.130 0.000 0.898 239 Q HN 0.479 nan 8.270 nan 0.000 0.426 240 D N -0.122 120.129 120.400 -0.248 0.000 2.117 240 D HA -0.102 4.538 4.640 0.000 0.000 0.198 240 D C 1.870 177.976 176.300 -0.324 0.000 0.982 240 D CA 1.402 55.269 54.000 -0.222 0.000 0.828 240 D CB -0.278 40.440 40.800 -0.137 0.000 0.967 240 D HN 0.168 nan 8.370 nan 0.000 0.464 241 T N 1.074 115.306 114.554 -0.537 0.000 2.746 241 T HA -0.055 4.295 4.350 0.000 0.000 0.267 241 T C 2.229 176.566 174.700 -0.605 0.000 1.039 241 T CA 0.532 62.269 62.100 -0.605 0.000 1.142 241 T CB -0.157 68.113 68.868 -0.997 0.000 0.866 241 T HN 0.151 nan 8.240 nan 0.000 0.444 242 I N 1.331 121.405 120.570 -0.826 0.000 2.226 242 I HA -0.172 3.998 4.170 0.000 0.000 0.245 242 I C 2.893 178.757 176.117 -0.422 0.000 1.100 242 I CA 1.137 61.818 61.300 -1.032 0.000 1.374 242 I CB -0.444 36.903 38.000 -1.089 0.000 1.057 242 I HN 0.195 nan 8.210 nan 0.000 0.413 243 A N 0.470 123.110 122.820 -0.300 0.000 2.015 243 A HA -0.009 4.311 4.320 0.000 0.000 0.219 243 A C 2.330 179.862 177.584 -0.086 0.000 1.163 243 A CA 1.597 53.546 52.037 -0.148 0.000 0.646 243 A CB -0.509 18.413 19.000 -0.129 0.000 0.806 243 A HN 0.437 nan 8.150 nan 0.000 0.448 244 A N -1.073 121.683 122.820 -0.107 0.000 2.238 244 A HA 0.231 4.551 4.320 0.000 0.000 0.210 244 A C 0.789 178.381 177.584 0.013 0.000 1.179 244 A CA -0.043 51.966 52.037 -0.047 0.000 0.827 244 A CB -0.054 18.909 19.000 -0.062 0.000 0.856 244 A HN 0.516 nan 8.150 nan 0.000 0.488 245 N N 0.000 118.737 118.700 0.061 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.169 53.050 0.199 0.000 0.885 245 N CB 0.000 38.689 38.487 0.337 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667