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 1co7_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQX DATA SEQUENCE VRLGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKLN DATA SEQUENCE AHVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDS 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 0.000 176.131 176.117 0.023 0.000 1.063 16 I CA 0.000 61.309 61.300 0.015 0.000 1.566 16 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 17 V N 4.331 124.274 119.914 0.048 0.000 2.398 17 V HA 0.722 4.842 4.120 0.000 0.000 0.286 17 V C 1.048 177.175 176.094 0.054 0.000 1.026 17 V CA 0.508 62.838 62.300 0.050 0.000 0.868 17 V CB 1.293 33.154 31.823 0.062 0.000 0.982 17 V HN 1.137 nan 8.190 nan 0.000 0.443 18 G N 3.591 112.415 108.800 0.040 0.000 2.136 18 G HA2 -0.130 3.830 3.960 0.000 0.000 0.242 18 G HA3 -0.130 3.830 3.960 0.000 0.000 0.242 18 G C 0.431 175.365 174.900 0.057 0.000 0.989 18 G CA 0.118 45.242 45.100 0.040 0.000 0.682 18 G HN 1.270 nan 8.290 nan 0.000 0.522 19 G N -0.707 108.113 108.800 0.034 0.000 2.736 19 G HA2 0.886 4.846 3.960 0.000 0.000 0.229 19 G HA3 0.886 4.846 3.960 0.000 0.000 0.229 19 G C -0.368 174.580 174.900 0.080 0.000 1.380 19 G CA -0.400 44.701 45.100 0.001 0.000 1.040 19 G HN 1.307 nan 8.290 nan 0.000 0.568 20 Y N -3.210 117.086 120.300 -0.006 0.000 2.588 20 Y HA 0.665 5.215 4.550 0.000 0.000 0.343 20 Y C -0.157 175.731 175.900 -0.020 0.000 1.065 20 Y CA -1.395 56.700 58.100 -0.009 0.000 1.038 20 Y CB 0.592 39.050 38.460 -0.002 0.000 1.297 20 Y HN 0.422 nan 8.280 nan 0.000 0.467 21 T N 2.382 117.029 114.554 0.155 0.000 2.853 21 T HA 0.186 4.536 4.350 0.000 0.000 0.298 21 T C -0.031 174.764 174.700 0.157 0.000 0.978 21 T CA -0.248 61.892 62.100 0.066 0.000 1.152 21 T CB -0.388 68.529 68.868 0.082 0.000 0.914 21 T HN 0.765 nan 8.240 nan 0.000 0.539 22 c N 3.888 122.509 118.600 0.035 0.000 2.676 22 c HA 0.155 4.725 4.570 0.000 0.000 0.416 22 c C 1.230 175.427 174.090 0.178 0.000 1.299 22 c CA -0.732 55.652 56.329 0.092 0.000 2.048 22 c CB -0.454 42.036 42.510 -0.034 0.000 2.713 22 c HN 0.771 nan 8.230 nan 0.000 0.624 23 Q N 1.527 121.403 119.800 0.126 0.000 2.337 23 Q HA 0.047 4.387 4.340 0.000 0.000 0.270 23 Q C 0.289 176.253 176.000 -0.060 0.000 1.002 23 Q CA 0.141 55.974 55.803 0.051 0.000 0.888 23 Q CB 0.471 29.232 28.738 0.038 0.000 1.222 23 Q HN 0.696 nan 8.270 nan 0.000 0.400 24 E N 2.640 122.713 120.200 -0.212 0.000 2.608 24 E HA -0.201 4.149 4.350 0.000 0.000 0.259 24 E C -0.154 176.330 176.600 -0.192 0.000 0.951 24 E CA 0.837 56.963 56.400 -0.457 0.000 0.945 24 E CB -0.003 29.463 29.700 -0.390 0.000 0.916 24 E HN 0.840 nan 8.360 nan 0.000 0.477 25 N N 1.484 120.087 118.700 -0.162 0.000 2.701 25 N HA -0.297 4.443 4.740 0.000 0.000 0.257 25 N C 0.386 175.878 175.510 -0.029 0.000 0.969 25 N CA 0.496 53.529 53.050 -0.028 0.000 0.786 25 N CB -0.896 37.656 38.487 0.108 0.000 0.917 25 N HN 0.332 nan 8.380 nan 0.000 0.541 26 S N -1.838 113.833 115.700 -0.050 0.000 2.517 26 S HA 0.156 4.626 4.470 0.000 0.000 0.214 26 S C 0.558 175.106 174.600 -0.087 0.000 0.991 26 S CA 0.156 58.336 58.200 -0.033 0.000 0.906 26 S CB 0.743 63.941 63.200 -0.002 0.000 0.789 26 S HN 0.238 nan 8.310 nan 0.000 0.513 27 V N 3.671 123.476 119.914 -0.182 0.000 2.454 27 V HA 0.358 4.478 4.120 0.000 0.000 0.255 27 V C -1.763 174.027 176.094 -0.507 0.000 1.009 27 V CA -1.401 60.622 62.300 -0.461 0.000 1.149 27 V CB 0.868 32.432 31.823 -0.432 0.000 1.418 27 V HN 0.265 nan 8.190 nan 0.000 0.567 28 P HA -0.144 nan 4.420 nan 0.000 0.225 28 P C 1.012 178.260 177.300 -0.088 0.000 1.148 28 P CA 1.223 64.246 63.100 -0.128 0.000 0.779 28 P CB 0.071 31.763 31.700 -0.014 0.000 0.780 29 Y N -1.248 119.080 120.300 0.048 0.000 2.482 29 Y HA 0.376 4.926 4.550 0.000 0.000 0.270 29 Y C 1.194 177.128 175.900 0.058 0.000 1.152 29 Y CA -1.152 56.977 58.100 0.049 0.000 1.292 29 Y CB -1.372 37.109 38.460 0.035 0.000 1.070 29 Y HN -0.131 nan 8.280 nan 0.000 0.528 30 Q N 2.708 122.413 119.800 -0.158 0.000 2.313 30 Q HA 0.432 4.772 4.340 0.000 0.000 0.266 30 Q C -0.448 175.635 176.000 0.138 0.000 0.989 30 Q CA -0.396 55.411 55.803 0.007 0.000 0.890 30 Q CB 1.257 29.898 28.738 -0.161 0.000 1.200 30 Q HN 0.349 nan 8.270 nan 0.000 0.396 31 V N 0.811 120.837 119.914 0.187 0.000 3.074 31 V HA 0.862 4.982 4.120 0.000 0.000 0.314 31 V C -0.828 175.395 176.094 0.215 0.000 1.117 31 V CA -0.629 61.771 62.300 0.166 0.000 1.014 31 V CB 2.053 33.918 31.823 0.070 0.000 1.057 31 V HN 0.753 nan 8.190 nan 0.000 0.438 32 S N 2.391 118.124 115.700 0.055 0.000 2.482 32 S HA 0.767 5.237 4.470 0.000 0.000 0.303 32 S C -1.087 173.386 174.600 -0.213 0.000 1.091 32 S CA -0.577 57.613 58.200 -0.017 0.000 1.057 32 S CB 1.120 64.158 63.200 -0.271 0.000 1.031 32 S HN 0.775 nan 8.310 nan 0.000 0.485 33 L N 5.328 126.301 121.223 -0.418 0.000 2.275 33 L HA 0.582 4.922 4.340 0.000 0.000 0.288 33 L C 0.523 176.954 176.870 -0.732 0.000 1.046 33 L CA 0.048 54.512 54.840 -0.626 0.000 0.805 33 L CB 1.118 42.603 42.059 -0.957 0.000 1.193 33 L HN 0.756 nan 8.230 nan 0.000 0.426 38 G N 0.705 109.448 108.800 -0.095 0.000 2.797 38 G HA2 0.045 4.005 3.960 0.000 0.000 0.195 38 G HA3 0.045 4.005 3.960 0.000 0.000 0.195 38 G C -0.323 174.655 174.900 0.130 0.000 1.026 38 G CA 0.408 45.523 45.100 0.026 0.000 0.759 38 G HN 1.562 nan 8.290 nan 0.000 0.475 39 Y N -0.637 119.696 120.300 0.055 0.000 2.625 39 Y HA 0.807 5.357 4.550 0.000 0.000 0.338 39 Y C -0.328 175.638 175.900 0.109 0.000 1.123 39 Y CA -1.465 56.672 58.100 0.062 0.000 1.046 39 Y CB 0.369 38.867 38.460 0.064 0.000 1.299 39 Y HN 0.368 nan 8.280 nan 0.000 0.464 40 H N 1.978 121.118 119.070 0.117 0.000 2.803 40 H HA 0.271 4.827 4.556 0.000 0.000 0.330 40 H C -0.207 175.226 175.328 0.176 0.000 1.057 40 H CA 0.263 56.289 56.048 -0.038 0.000 1.458 40 H CB 0.566 30.239 29.762 -0.149 0.000 1.470 40 H HN 0.691 nan 8.280 nan 0.000 0.560 41 F N 1.032 120.639 119.950 -0.571 0.000 2.880 41 F HA 0.442 4.969 4.527 0.000 0.000 0.346 41 F C -0.598 174.987 175.800 -0.357 0.000 1.054 41 F CA -0.705 57.113 58.000 -0.304 0.000 1.151 41 F CB 0.000 38.851 39.000 -0.248 0.000 1.066 41 F HN 0.486 nan 8.300 nan 0.000 0.566 42 c N 0.387 118.328 118.600 -1.099 0.000 3.306 42 c HA 0.773 5.343 4.570 0.000 0.000 0.335 42 c C 0.571 174.398 174.090 -0.437 0.000 1.382 42 c CA -0.473 55.506 56.329 -0.582 0.000 1.254 42 c CB 1.196 43.422 42.510 -0.474 0.000 1.555 42 c HN 0.706 nan 8.230 nan 0.000 0.463 43 G N -0.270 108.479 108.800 -0.085 0.000 2.705 43 G HA2 0.863 4.823 3.960 0.000 0.000 0.299 43 G HA3 0.863 4.823 3.960 0.000 0.000 0.299 43 G C -0.343 174.559 174.900 0.003 0.000 1.315 43 G CA 0.120 45.270 45.100 0.082 0.000 1.045 43 G HN 1.504 nan 8.290 nan 0.000 0.517 44 G N -1.902 106.940 108.800 0.070 0.000 2.495 44 G HA2 0.531 4.491 3.960 0.000 0.000 0.294 44 G HA3 0.531 4.491 3.960 0.000 0.000 0.294 44 G C -1.407 173.564 174.900 0.118 0.000 1.397 44 G CA -0.265 44.869 45.100 0.057 0.000 0.790 44 G HN 0.953 nan 8.290 nan 0.000 0.486 45 S N -0.738 115.033 115.700 0.119 0.000 2.538 45 S HA 0.548 5.018 4.470 0.000 0.000 0.288 45 S C -0.941 173.744 174.600 0.143 0.000 1.108 45 S CA -0.520 57.782 58.200 0.169 0.000 0.971 45 S CB 1.812 65.089 63.200 0.128 0.000 1.041 45 S HN 0.792 nan 8.310 nan 0.000 0.483 46 L N 4.675 126.002 121.223 0.173 0.000 2.315 46 L HA 0.450 4.790 4.340 0.000 0.000 0.283 46 L C 0.633 177.577 176.870 0.124 0.000 1.089 46 L CA 0.097 55.023 54.840 0.143 0.000 0.833 46 L CB 0.020 42.165 42.059 0.143 0.000 1.170 46 L HN 0.822 nan 8.230 nan 0.000 0.442 47 I N 1.241 121.880 120.570 0.116 0.000 3.645 47 I HA 0.386 4.556 4.170 0.000 0.000 0.300 47 I C -0.070 176.094 176.117 0.080 0.000 1.260 47 I CA -0.130 61.216 61.300 0.077 0.000 1.365 47 I CB -0.134 37.899 38.000 0.055 0.000 1.077 47 I HN 0.691 nan 8.210 nan 0.000 0.439 48 N N -0.025 118.748 118.700 0.123 0.000 3.185 48 N HA 0.022 4.762 4.740 0.000 0.000 0.238 48 N C -0.053 175.537 175.510 0.133 0.000 1.451 48 N CA -0.138 52.982 53.050 0.117 0.000 0.888 48 N CB 0.353 38.908 38.487 0.113 0.000 1.413 48 N HN 0.002 nan 8.380 nan 0.000 0.511 49 D N -0.926 119.537 120.400 0.105 0.000 2.411 49 D HA -0.190 4.450 4.640 0.000 0.000 0.226 49 D C 0.282 176.622 176.300 0.068 0.000 0.988 49 D CA 1.402 55.451 54.000 0.081 0.000 0.938 49 D CB 0.077 40.913 40.800 0.060 0.000 0.883 49 D HN 0.698 nan 8.370 nan 0.000 0.525 50 Q N -1.979 117.885 119.800 0.107 0.000 2.081 50 Q HA 0.179 4.519 4.340 0.000 0.000 0.220 50 Q C -0.943 174.942 176.000 -0.191 0.000 0.775 50 Q CA -0.370 55.416 55.803 -0.028 0.000 0.983 50 Q CB 0.924 29.641 28.738 -0.035 0.000 1.188 50 Q HN 0.167 nan 8.270 nan 0.000 0.458 51 W N 0.258 121.556 121.300 -0.003 0.000 2.883 51 W HA 0.558 5.218 4.660 0.000 0.000 0.335 51 W C -0.766 175.754 176.519 0.002 0.000 1.083 51 W CA -0.577 56.762 57.345 -0.010 0.000 1.233 51 W CB 1.459 30.902 29.460 -0.028 0.000 1.412 51 W HN -0.329 nan 8.180 nan 0.000 0.490 52 V N 3.800 123.841 119.914 0.212 0.000 2.628 52 V HA 0.596 4.716 4.120 0.000 0.000 0.306 52 V C -0.838 175.354 176.094 0.163 0.000 1.045 52 V CA -1.162 61.222 62.300 0.140 0.000 0.905 52 V CB 1.825 33.682 31.823 0.057 0.000 0.997 52 V HN 0.316 nan 8.190 nan 0.000 0.436 53 V N 4.119 124.108 119.914 0.126 0.000 2.495 53 V HA 0.875 4.995 4.120 0.000 0.000 0.298 53 V C -0.148 175.986 176.094 0.067 0.000 1.031 53 V CA 0.447 62.815 62.300 0.113 0.000 0.871 53 V CB 1.958 33.844 31.823 0.104 0.000 0.988 53 V HN 1.032 nan 8.190 nan 0.000 0.432 54 S N 4.406 120.131 115.700 0.041 0.000 2.973 54 S HA 0.896 5.366 4.470 0.000 0.000 0.317 54 S C -0.515 174.043 174.600 -0.069 0.000 1.196 54 S CA 0.013 58.203 58.200 -0.017 0.000 0.894 54 S CB 1.594 64.769 63.200 -0.043 0.000 1.292 54 S HN 1.538 nan 8.310 nan 0.000 0.614 55 A N 0.494 123.220 122.820 -0.156 0.000 2.306 55 A HA 0.764 5.084 4.320 0.000 0.000 0.314 55 A C 1.069 178.450 177.584 -0.338 0.000 1.164 55 A CA 0.129 52.005 52.037 -0.268 0.000 0.822 55 A CB 0.583 19.335 19.000 -0.413 0.000 1.130 55 A HN 1.307 nan 8.150 nan 0.000 0.496 56 A N 0.970 123.509 122.820 -0.469 0.000 2.019 56 A HA -0.141 4.179 4.320 0.000 0.000 0.219 56 A C 1.687 178.966 177.584 -0.508 0.000 1.164 56 A CA 1.706 53.351 52.037 -0.653 0.000 0.644 56 A CB -0.960 17.200 19.000 -1.400 0.000 0.805 56 A HN 1.068 nan 8.150 nan 0.000 0.449 57 H N -2.559 116.318 119.070 -0.322 0.000 2.563 57 H HA 0.028 4.584 4.556 0.000 0.000 0.272 57 H C 1.026 176.418 175.328 0.107 0.000 1.005 57 H CA 1.057 57.130 56.048 0.041 0.000 1.171 57 H CB -0.488 29.384 29.762 0.183 0.000 1.351 57 H HN 0.386 nan 8.280 nan 0.000 0.602 58 c N 1.346 119.859 118.600 -0.146 0.000 2.673 58 c HA 0.094 4.664 4.570 0.000 0.000 0.274 58 c C 0.712 174.906 174.090 0.173 0.000 1.276 58 c CA -0.737 55.634 56.329 0.069 0.000 1.701 58 c CB -2.297 40.188 42.510 -0.041 0.000 1.836 58 c HN 0.570 nan 8.230 nan 0.000 0.596 59 Y N 2.713 123.024 120.300 0.018 0.000 2.702 59 Y HA 0.317 4.867 4.550 0.000 0.000 0.336 59 Y C 0.217 176.110 175.900 -0.012 0.000 1.235 59 Y CA 0.929 59.040 58.100 0.018 0.000 1.492 59 Y CB 0.154 38.618 38.460 0.006 0.000 1.308 59 Y HN 0.181 nan 8.280 nan 0.000 0.589 60 K N 1.982 121.689 120.400 -1.155 0.000 2.546 60 K HA 0.233 4.553 4.320 0.000 0.000 0.264 60 K C 0.355 176.350 176.600 -1.008 0.000 0.937 60 K CA -0.028 55.694 56.287 -0.942 0.000 0.833 60 K CB 1.822 33.983 32.500 -0.565 0.000 1.378 60 K HN 0.577 nan 8.250 nan 0.000 0.432 61 S N 1.751 117.088 115.700 -0.606 0.000 2.423 61 S HA 0.006 4.476 4.470 0.000 0.000 0.231 61 S C 0.533 175.030 174.600 -0.171 0.000 1.014 61 S CA 0.602 58.647 58.200 -0.257 0.000 0.965 61 S CB -0.001 63.160 63.200 -0.065 0.000 0.785 61 S HN 0.478 nan 8.310 nan 0.000 0.495 62 R N 0.188 120.573 120.500 -0.191 0.000 2.476 62 R HA 0.698 5.038 4.340 0.000 0.000 0.305 62 R C -1.600 174.632 176.300 -0.112 0.000 0.965 62 R CA -0.358 55.670 56.100 -0.121 0.000 0.867 62 R CB 1.422 31.665 30.300 -0.094 0.000 1.176 62 R HN 0.301 nan 8.270 nan 0.000 0.447 63 I N 2.145 122.672 120.570 -0.071 0.000 2.619 63 I HA 0.278 4.448 4.170 0.000 0.000 0.292 63 I C -0.340 175.748 176.117 -0.049 0.000 1.100 63 I CA -0.717 60.567 61.300 -0.026 0.000 1.043 63 I CB 2.436 40.438 38.000 0.003 0.000 1.239 63 I HN 0.512 nan 8.210 nan 0.000 0.420 67 R N 3.993 124.332 120.500 -0.269 0.000 2.310 67 R HA 0.803 5.143 4.340 0.000 0.000 0.324 67 R C -1.372 174.848 176.300 -0.133 0.000 0.955 67 R CA -0.623 55.263 56.100 -0.355 0.000 0.830 67 R CB 1.787 31.713 30.300 -0.622 0.000 1.154 67 R HN 0.516 nan 8.270 nan 0.000 0.458 68 L N 0.458 121.667 121.223 -0.023 0.000 2.322 68 L HA 0.574 4.914 4.340 0.000 0.000 0.269 68 L C 1.249 178.182 176.870 0.105 0.000 1.012 68 L CA -0.194 54.682 54.840 0.060 0.000 0.815 68 L CB 1.744 43.846 42.059 0.073 0.000 1.295 68 L HN 0.848 nan 8.230 nan 0.000 0.438 69 G N -0.372 108.505 108.800 0.129 0.000 2.143 69 G HA2 -0.193 3.767 3.960 0.000 0.000 0.248 69 G HA3 -0.193 3.767 3.960 0.000 0.000 0.248 69 G C 0.138 175.126 174.900 0.146 0.000 0.991 69 G CA -0.317 44.870 45.100 0.145 0.000 0.689 69 G HN 0.498 nan 8.290 nan 0.000 0.522 70 E N -1.045 119.266 120.200 0.185 0.000 2.343 70 E HA 0.521 4.871 4.350 0.000 0.000 0.269 70 E C 0.778 177.638 176.600 0.433 0.000 1.047 70 E CA -0.254 56.280 56.400 0.223 0.000 0.874 70 E CB 1.547 31.276 29.700 0.049 0.000 1.033 70 E HN 0.484 nan 8.360 nan 0.000 0.409 71 H N 1.194 120.421 119.070 0.262 0.000 1.955 71 H HA 0.112 4.668 4.556 0.000 0.000 0.196 71 H C -0.197 175.334 175.328 0.338 0.000 0.891 71 H CA 0.099 56.309 56.048 0.270 0.000 1.001 71 H CB 0.540 30.372 29.762 0.116 0.000 1.195 71 H HN 0.298 nan 8.280 nan 0.000 0.384 72 N N 1.754 120.545 118.700 0.153 0.000 2.609 72 N HA 0.088 4.828 4.740 0.000 0.000 0.234 72 N C 0.900 176.389 175.510 -0.035 0.000 1.001 72 N CA -0.139 52.936 53.050 0.043 0.000 0.926 72 N CB 0.235 38.748 38.487 0.043 0.000 1.130 72 N HN 0.595 nan 8.380 nan 0.000 0.510 73 I N -0.194 120.248 120.570 -0.213 0.000 3.010 73 I HA -0.015 4.155 4.170 0.000 0.000 0.271 73 I C 0.384 176.382 176.117 -0.199 0.000 1.293 73 I CA 0.904 61.965 61.300 -0.397 0.000 1.452 73 I CB -0.081 37.396 38.000 -0.872 0.000 1.082 73 I HN 0.159 nan 8.210 nan 0.000 0.484 74 N N 0.638 119.275 118.700 -0.104 0.000 2.203 74 N HA 0.281 5.021 4.740 0.000 0.000 0.207 74 N C -0.470 175.034 175.510 -0.010 0.000 1.130 74 N CA 0.217 53.239 53.050 -0.047 0.000 0.861 74 N CB 1.681 40.147 38.487 -0.035 0.000 1.005 74 N HN 0.198 nan 8.380 nan 0.000 0.507 75 V N 1.504 121.419 119.914 0.001 0.000 2.760 75 V HA 0.294 4.414 4.120 0.000 0.000 0.309 75 V C -0.547 175.567 176.094 0.034 0.000 1.077 75 V CA -1.050 61.261 62.300 0.019 0.000 0.910 75 V CB 2.864 34.700 31.823 0.022 0.000 1.008 75 V HN -0.066 nan 8.190 nan 0.000 0.424 76 L N 3.629 124.870 121.223 0.029 0.000 2.325 76 L HA 0.386 4.726 4.340 0.000 0.000 0.284 76 L C 0.967 177.844 176.870 0.012 0.000 1.089 76 L CA 0.899 55.754 54.840 0.025 0.000 0.836 76 L CB 0.505 42.558 42.059 -0.010 0.000 1.184 76 L HN 0.759 nan 8.230 nan 0.000 0.444 77 E N 3.263 123.476 120.200 0.021 0.000 2.276 77 E HA 0.254 4.604 4.350 0.000 0.000 0.193 77 E C 1.312 177.898 176.600 -0.023 0.000 0.983 77 E CA 0.646 57.049 56.400 0.006 0.000 0.861 77 E CB 0.250 29.963 29.700 0.021 0.000 0.817 77 E HN 1.015 nan 8.360 nan 0.000 0.485 78 G N 0.784 109.567 108.800 -0.028 0.000 2.231 78 G HA2 -0.199 3.761 3.960 0.000 0.000 0.206 78 G HA3 -0.199 3.761 3.960 0.000 0.000 0.206 78 G C 0.776 175.644 174.900 -0.053 0.000 0.996 78 G CA 0.150 45.224 45.100 -0.044 0.000 0.645 78 G HN 0.137 nan 8.290 nan 0.000 0.498 79 N N 0.849 119.502 118.700 -0.079 0.000 2.254 79 N HA 0.164 4.904 4.740 0.000 0.000 0.190 79 N C 0.282 175.807 175.510 0.025 0.000 1.107 79 N CA 0.429 53.412 53.050 -0.113 0.000 0.869 79 N CB 0.523 38.753 38.487 -0.428 0.000 0.983 79 N HN 0.601 nan 8.380 nan 0.000 0.487 80 E N 1.017 121.264 120.200 0.078 0.000 2.383 80 E HA 0.195 4.545 4.350 0.000 0.000 0.264 80 E C -0.155 176.584 176.600 0.231 0.000 1.050 80 E CA 0.227 56.745 56.400 0.197 0.000 0.896 80 E CB 0.922 30.845 29.700 0.371 0.000 0.982 80 E HN 0.044 nan 8.360 nan 0.000 0.424 81 Q N 1.224 121.196 119.800 0.287 0.000 2.353 81 Q HA 0.434 4.774 4.340 0.000 0.000 0.268 81 Q C -1.292 174.976 176.000 0.447 0.000 1.045 81 Q CA -0.741 55.226 55.803 0.273 0.000 0.811 81 Q CB 1.337 30.163 28.738 0.148 0.000 1.305 81 Q HN 0.380 nan 8.270 nan 0.000 0.447 82 F N 1.795 121.737 119.950 -0.015 0.000 2.427 82 F HA 0.474 5.001 4.527 0.000 0.000 0.348 82 F C -0.388 175.397 175.800 -0.026 0.000 1.125 82 F CA -0.974 57.011 58.000 -0.025 0.000 0.989 82 F CB 1.429 40.413 39.000 -0.027 0.000 1.165 82 F HN 0.139 nan 8.300 nan 0.000 0.442 83 V N 3.290 123.257 119.914 0.089 0.000 2.638 83 V HA 0.402 4.522 4.120 0.000 0.000 0.306 83 V C -0.375 175.711 176.094 -0.014 0.000 1.052 83 V CA -1.105 61.215 62.300 0.033 0.000 0.885 83 V CB 2.051 33.879 31.823 0.008 0.000 0.999 83 V HN 0.510 nan 8.190 nan 0.000 0.424 84 N N 2.303 120.994 118.700 -0.016 0.000 2.530 84 N HA 0.603 5.343 4.740 0.000 0.000 0.277 84 N C 0.118 175.590 175.510 -0.065 0.000 1.168 84 N CA -0.041 52.987 53.050 -0.037 0.000 0.979 84 N CB 1.405 39.877 38.487 -0.025 0.000 1.141 84 N HN 0.970 nan 8.380 nan 0.000 0.459 85 A N 0.738 123.514 122.820 -0.073 0.000 2.409 85 A HA 0.521 4.841 4.320 0.000 0.000 0.262 85 A C 0.797 178.325 177.584 -0.092 0.000 1.113 85 A CA 0.021 52.000 52.037 -0.096 0.000 0.790 85 A CB 0.140 19.092 19.000 -0.079 0.000 1.046 85 A HN 0.768 nan 8.150 nan 0.000 0.496 86 A N 2.492 125.234 122.820 -0.130 0.000 2.035 86 A HA 0.325 4.645 4.320 0.000 0.000 0.208 86 A C 0.854 178.381 177.584 -0.095 0.000 1.206 86 A CA 0.722 52.694 52.037 -0.108 0.000 0.773 86 A CB 0.245 19.166 19.000 -0.130 0.000 0.878 86 A HN 0.675 nan 8.150 nan 0.000 0.469 87 K N -0.060 120.259 120.400 -0.136 0.000 2.513 87 K HA 0.633 4.953 4.320 0.000 0.000 0.251 87 K C -1.889 174.690 176.600 -0.036 0.000 0.939 87 K CA -0.241 56.001 56.287 -0.074 0.000 0.793 87 K CB 2.174 34.614 32.500 -0.100 0.000 1.241 87 K HN 0.195 nan 8.250 nan 0.000 0.431 88 I N 4.726 125.336 120.570 0.066 0.000 2.410 88 I HA 0.408 4.578 4.170 0.000 0.000 0.286 88 I C -0.727 175.504 176.117 0.190 0.000 1.009 88 I CA -0.703 60.679 61.300 0.136 0.000 1.111 88 I CB 1.334 39.444 38.000 0.182 0.000 1.262 88 I HN 0.396 nan 8.210 nan 0.000 0.443 89 I N 6.727 127.431 120.570 0.223 0.000 2.411 89 I HA 0.344 4.514 4.170 0.000 0.000 0.284 89 I C -0.166 176.131 176.117 0.300 0.000 1.012 89 I CA -0.604 60.843 61.300 0.245 0.000 1.119 89 I CB 1.269 39.425 38.000 0.260 0.000 1.261 89 I HN 0.433 nan 8.210 nan 0.000 0.448 90 K N 3.786 124.312 120.400 0.210 0.000 2.098 90 K HA 0.313 4.633 4.320 0.000 0.000 0.257 90 K C 0.035 176.742 176.600 0.179 0.000 0.999 90 K CA -0.848 55.525 56.287 0.142 0.000 0.924 90 K CB 0.862 33.364 32.500 0.003 0.000 1.028 90 K HN 0.508 nan 8.250 nan 0.000 0.466 91 H N 3.947 122.944 119.070 -0.122 0.000 2.964 91 H HA -0.006 4.550 4.556 0.000 0.000 0.328 91 H C -1.592 173.671 175.328 -0.107 0.000 1.030 91 H CA -1.061 54.739 56.048 -0.415 0.000 1.445 91 H CB 1.082 30.449 29.762 -0.658 0.000 1.449 91 H HN 0.386 nan 8.280 nan 0.000 0.581 92 P HA -0.118 nan 4.420 nan 0.000 0.221 92 P C 0.046 177.369 177.300 0.039 0.000 1.145 92 P CA 1.312 64.357 63.100 -0.092 0.000 0.795 92 P CB 0.254 31.877 31.700 -0.128 0.000 0.775 93 N N -1.507 117.326 118.700 0.221 0.000 2.238 93 N HA 0.080 4.820 4.740 0.000 0.000 0.222 93 N C -0.097 175.535 175.510 0.203 0.000 1.133 93 N CA -0.592 52.596 53.050 0.230 0.000 0.854 93 N CB -0.194 38.446 38.487 0.255 0.000 1.041 93 N HN 0.016 nan 8.380 nan 0.000 0.510 94 F N 2.424 122.413 119.950 0.065 0.000 2.578 94 F HA 0.048 4.575 4.527 0.000 0.000 0.376 94 F C 0.269 176.060 175.800 -0.015 0.000 1.085 94 F CA -0.526 57.471 58.000 -0.004 0.000 1.260 94 F CB 0.411 39.406 39.000 -0.008 0.000 1.095 94 F HN -0.012 nan 8.300 nan 0.000 0.573 95 D N 6.602 126.594 120.400 -0.680 0.000 2.440 95 D HA 0.206 4.846 4.640 0.000 0.000 0.239 95 D C 0.680 176.355 176.300 -1.042 0.000 1.084 95 D CA -0.438 53.161 54.000 -0.669 0.000 0.843 95 D CB 0.993 41.604 40.800 -0.315 0.000 1.097 95 D HN 0.735 nan 8.370 nan 0.000 0.531 96 R N 2.823 122.738 120.500 -0.974 0.000 2.237 96 R HA -0.045 4.295 4.340 0.000 0.000 0.219 96 R C 1.786 177.886 176.300 -0.334 0.000 1.080 96 R CA 0.476 56.188 56.100 -0.645 0.000 0.995 96 R CB 0.462 30.577 30.300 -0.309 0.000 0.875 96 R HN 0.267 nan 8.270 nan 0.000 0.462 97 K N 1.131 121.345 120.400 -0.310 0.000 2.099 97 K HA -0.051 4.269 4.320 0.000 0.000 0.203 97 K C 1.848 178.291 176.600 -0.262 0.000 1.047 97 K CA 1.648 57.798 56.287 -0.228 0.000 0.963 97 K CB 0.216 32.610 32.500 -0.176 0.000 0.759 97 K HN 0.209 nan 8.250 nan 0.000 0.451 98 T N -1.089 113.304 114.554 -0.267 0.000 3.065 98 T HA 0.075 4.425 4.350 0.000 0.000 0.252 98 T C 0.782 175.294 174.700 -0.313 0.000 1.099 98 T CA -0.061 61.874 62.100 -0.276 0.000 1.063 98 T CB 0.211 68.976 68.868 -0.171 0.000 0.948 98 T HN 0.172 nan 8.240 nan 0.000 0.506 99 L N 1.102 122.171 121.223 -0.257 0.000 4.291 99 L HA -0.137 4.203 4.340 0.000 0.000 0.413 99 L C 0.245 177.175 176.870 0.099 0.000 1.162 99 L CA 0.215 55.028 54.840 -0.045 0.000 0.961 99 L CB -3.137 38.812 42.059 -0.183 0.000 2.095 99 L HN 0.671 nan 8.230 nan 0.000 0.838 100 N N 0.992 119.700 118.700 0.012 0.000 2.513 100 N HA 0.128 4.868 4.740 0.000 0.000 0.268 100 N C 0.617 176.198 175.510 0.118 0.000 1.180 100 N CA 0.542 53.630 53.050 0.063 0.000 0.948 100 N CB 0.166 38.656 38.487 0.005 0.000 1.083 100 N HN 0.418 nan 8.380 nan 0.000 0.455 101 N N 1.121 119.875 118.700 0.090 0.000 2.783 101 N HA -0.186 4.554 4.740 0.000 0.000 0.247 101 N C -1.533 173.950 175.510 -0.045 0.000 1.089 101 N CA 0.248 53.246 53.050 -0.086 0.000 0.690 101 N CB -0.826 37.526 38.487 -0.224 0.000 0.991 101 N HN 0.589 nan 8.380 nan 0.000 0.552 102 D N 1.268 121.690 120.400 0.036 0.000 2.545 102 D HA 0.362 5.002 4.640 0.000 0.000 0.227 102 D C -0.384 175.772 176.300 -0.239 0.000 1.150 102 D CA 0.243 54.222 54.000 -0.035 0.000 1.046 102 D CB -0.006 40.911 40.800 0.195 0.000 1.098 102 D HN 0.482 nan 8.370 nan 0.000 0.502 103 I N 2.017 122.369 120.570 -0.364 0.000 2.827 103 I HA 0.447 4.617 4.170 0.000 0.000 0.298 103 I C -1.752 174.274 176.117 -0.152 0.000 1.235 103 I CA -0.914 60.211 61.300 -0.292 0.000 1.021 103 I CB 1.806 39.514 38.000 -0.487 0.000 1.259 103 I HN 0.182 nan 8.210 nan 0.000 0.427 104 M N 7.518 127.131 119.600 0.021 0.000 2.465 104 M HA 0.536 5.016 4.480 0.000 0.000 0.284 104 M C -2.406 174.033 176.300 0.232 0.000 1.212 104 M CA -0.620 54.776 55.300 0.160 0.000 0.910 104 M CB 2.297 34.918 32.600 0.035 0.000 1.725 104 M HN 0.519 nan 8.290 nan 0.000 0.477 105 L N 4.287 125.695 121.223 0.308 0.000 2.334 105 L HA 0.673 5.013 4.340 0.000 0.000 0.276 105 L C -1.182 175.866 176.870 0.298 0.000 1.014 105 L CA -0.804 54.221 54.840 0.308 0.000 0.815 105 L CB 2.158 44.383 42.059 0.276 0.000 1.268 105 L HN 0.692 nan 8.230 nan 0.000 0.428 106 I N 2.879 123.592 120.570 0.238 0.000 2.436 106 I HA 0.332 4.502 4.170 0.000 0.000 0.289 106 I C -0.304 175.652 176.117 -0.268 0.000 1.010 106 I CA -0.437 60.874 61.300 0.019 0.000 1.098 106 I CB 1.920 39.916 38.000 -0.006 0.000 1.266 106 I HN 0.445 nan 8.210 nan 0.000 0.434 107 K N 6.937 126.950 120.400 -0.646 0.000 2.211 107 K HA 0.571 4.891 4.320 0.000 0.000 0.275 107 K C -0.874 175.387 176.600 -0.565 0.000 1.024 107 K CA -0.581 54.997 56.287 -1.182 0.000 0.887 107 K CB 0.977 32.601 32.500 -1.460 0.000 1.084 107 K HN 0.564 nan 8.250 nan 0.000 0.463 108 L N 2.578 123.525 121.223 -0.460 0.000 2.436 108 L HA 0.090 4.430 4.340 0.000 0.000 0.265 108 L C 1.636 178.386 176.870 -0.200 0.000 1.168 108 L CA -0.296 54.397 54.840 -0.244 0.000 0.815 108 L CB 1.276 43.238 42.059 -0.160 0.000 1.109 108 L HN 0.778 nan 8.230 nan 0.000 0.462 109 S N 0.132 115.756 115.700 -0.126 0.000 2.400 109 S HA -0.095 4.375 4.470 0.000 0.000 0.232 109 S C 0.525 175.080 174.600 -0.074 0.000 1.025 109 S CA 1.292 59.438 58.200 -0.090 0.000 0.993 109 S CB -0.094 63.072 63.200 -0.056 0.000 0.808 109 S HN 0.840 nan 8.310 nan 0.000 0.478 110 S N -0.520 115.140 115.700 -0.066 0.000 2.550 110 S HA 0.584 5.054 4.470 0.000 0.000 0.270 110 S C -3.475 171.103 174.600 -0.037 0.000 1.145 110 S CA -1.757 56.417 58.200 -0.043 0.000 0.852 110 S CB 1.458 64.645 63.200 -0.022 0.000 1.119 110 S HN -0.156 nan 8.310 nan 0.000 0.465 111 P HA 0.276 nan 4.420 nan 0.000 0.269 111 P C -0.022 177.283 177.300 0.008 0.000 1.215 111 P CA -0.485 62.613 63.100 -0.003 0.000 0.780 111 P CB 0.305 32.012 31.700 0.012 0.000 0.898 112 V N -0.590 119.336 119.914 0.019 0.000 2.973 112 V HA 0.472 4.592 4.120 0.000 0.000 0.314 112 V C -0.030 176.085 176.094 0.036 0.000 1.066 112 V CA -0.900 61.419 62.300 0.031 0.000 1.021 112 V CB 1.002 32.850 31.823 0.041 0.000 1.076 112 V HN 0.257 nan 8.190 nan 0.000 0.462 113 K N 2.728 123.152 120.400 0.041 0.000 2.262 113 K HA 0.527 4.847 4.320 0.000 0.000 0.282 113 K C -0.818 175.806 176.600 0.041 0.000 1.066 113 K CA -0.194 56.116 56.287 0.038 0.000 0.901 113 K CB 0.929 33.452 32.500 0.038 0.000 1.089 113 K HN 0.575 nan 8.250 nan 0.000 0.476 114 L N 4.297 125.539 121.223 0.033 0.000 2.331 114 L HA 0.218 4.558 4.340 0.000 0.000 0.278 114 L C 0.242 177.116 176.870 0.007 0.000 1.106 114 L CA -0.177 54.680 54.840 0.029 0.000 0.824 114 L CB 0.246 42.323 42.059 0.030 0.000 1.142 114 L HN 0.846 nan 8.230 nan 0.000 0.443 115 N N 1.590 120.282 118.700 -0.013 0.000 3.526 115 N HA 0.341 5.081 4.740 0.000 0.000 0.328 115 N C 0.194 175.620 175.510 -0.139 0.000 1.601 115 N CA -0.206 52.798 53.050 -0.077 0.000 0.834 115 N CB 0.514 38.944 38.487 -0.094 0.000 1.983 115 N HN 0.281 nan 8.380 nan 0.000 0.579 116 A N -1.161 121.484 122.820 -0.293 0.000 1.972 116 A HA -0.157 4.163 4.320 0.000 0.000 0.219 116 A C 1.166 178.581 177.584 -0.282 0.000 1.169 116 A CA 1.468 53.314 52.037 -0.318 0.000 0.635 116 A CB -1.162 17.597 19.000 -0.402 0.000 0.810 116 A HN 0.695 nan 8.150 nan 0.000 0.446 117 H N -1.740 117.338 119.070 0.013 0.000 2.547 117 H HA 0.270 4.826 4.556 -0.000 0.000 0.272 117 H C -0.289 175.052 175.328 0.022 0.000 0.971 117 H CA 0.666 56.721 56.048 0.012 0.000 1.245 117 H CB -0.114 29.661 29.762 0.022 0.000 1.440 117 H HN 0.223 nan 8.280 nan 0.000 0.540 118 V N 1.427 121.396 119.914 0.091 0.000 2.409 118 V HA 0.687 4.807 4.120 0.000 0.000 0.290 118 V C -0.114 176.016 176.094 0.061 0.000 1.017 118 V CA -0.678 61.673 62.300 0.085 0.000 0.841 118 V CB 1.214 33.096 31.823 0.098 0.000 1.003 118 V HN 0.476 nan 8.190 nan 0.000 0.426 119 A N 3.369 126.238 122.820 0.082 0.000 2.569 119 A HA 0.977 5.297 4.320 0.000 0.000 0.290 119 A C -0.066 177.607 177.584 0.147 0.000 1.136 119 A CA -0.310 51.784 52.037 0.095 0.000 0.710 119 A CB 2.024 21.076 19.000 0.088 0.000 1.303 119 A HN 0.816 nan 8.150 nan 0.000 0.413 120 T N -1.848 112.780 114.554 0.124 0.000 2.927 120 T HA 0.629 4.979 4.350 0.000 0.000 0.281 120 T C -0.341 174.420 174.700 0.101 0.000 0.998 120 T CA -0.511 61.661 62.100 0.120 0.000 1.019 120 T CB 1.335 70.248 68.868 0.075 0.000 1.061 120 T HN 1.677 nan 8.240 nan 0.000 0.518 121 V N 0.953 120.878 119.914 0.019 0.000 2.628 121 V HA 0.751 4.872 4.120 0.000 0.000 0.306 121 V C 0.210 176.243 176.094 -0.102 0.000 1.045 121 V CA -0.833 61.377 62.300 -0.150 0.000 0.905 121 V CB 1.067 32.572 31.823 -0.529 0.000 0.997 121 V HN 1.414 nan 8.190 nan 0.000 0.436 122 A N 6.547 129.308 122.820 -0.098 0.000 2.425 122 A HA 0.587 4.907 4.320 0.000 0.000 0.249 122 A C -0.117 177.427 177.584 -0.065 0.000 1.084 122 A CA -0.310 51.689 52.037 -0.062 0.000 0.781 122 A CB 0.108 19.079 19.000 -0.048 0.000 1.019 122 A HN 0.923 nan 8.150 nan 0.000 0.490 123 L N 3.047 124.247 121.223 -0.039 0.000 2.436 123 L HA 0.287 4.627 4.340 0.000 0.000 0.265 123 L C -1.667 175.190 176.870 -0.021 0.000 1.168 123 L CA -1.731 53.096 54.840 -0.023 0.000 0.815 123 L CB 0.683 42.736 42.059 -0.010 0.000 1.109 123 L HN 0.528 nan 8.230 nan 0.000 0.462 124 P HA 0.042 nan 4.420 nan 0.000 0.266 124 P C -0.547 176.748 177.300 -0.008 0.000 1.195 124 P CA -0.041 63.052 63.100 -0.011 0.000 0.768 124 P CB 0.881 32.581 31.700 -0.001 0.000 0.838 128 c N 2.575 121.167 118.600 -0.013 0.000 2.576 128 c HA 0.785 5.355 4.570 0.000 0.000 0.401 128 c C 1.412 175.491 174.090 -0.019 0.000 1.314 128 c CA 0.195 56.516 56.329 -0.014 0.000 1.855 128 c CB -0.726 41.774 42.510 -0.016 0.000 2.537 128 c HN 1.038 nan 8.230 nan 0.000 0.578 129 A N 6.889 129.695 122.820 -0.024 0.000 2.425 129 A HA 0.566 4.886 4.320 0.000 0.000 0.249 129 A C -1.358 176.209 177.584 -0.030 0.000 1.084 129 A CA -0.584 51.435 52.037 -0.029 0.000 0.781 129 A CB -0.172 18.805 19.000 -0.039 0.000 1.019 129 A HN 0.788 nan 8.150 nan 0.000 0.490 133 G N 0.363 109.137 108.800 -0.043 0.000 2.232 133 G HA2 -0.067 3.893 3.960 0.000 0.000 0.226 133 G HA3 -0.067 3.893 3.960 0.000 0.000 0.226 133 G C 0.485 175.363 174.900 -0.037 0.000 0.996 133 G CA 0.517 45.596 45.100 -0.034 0.000 0.626 133 G HN 1.702 nan 8.290 nan 0.000 0.509 134 T N 3.075 117.602 114.554 -0.045 0.000 2.888 134 T HA 0.428 4.778 4.350 0.000 0.000 0.301 134 T C 0.267 174.934 174.700 -0.055 0.000 1.001 134 T CA 0.198 62.272 62.100 -0.044 0.000 1.147 134 T CB 1.340 70.180 68.868 -0.047 0.000 0.931 134 T HN 0.242 nan 8.240 nan 0.000 0.541 135 Q N 1.586 121.363 119.800 -0.037 0.000 2.286 135 Q HA 0.352 4.692 4.340 0.000 0.000 0.257 135 Q C -0.477 175.498 176.000 -0.042 0.000 0.941 135 Q CA -0.071 55.712 55.803 -0.033 0.000 0.912 135 Q CB 0.964 29.701 28.738 -0.001 0.000 1.192 135 Q HN 0.770 nan 8.270 nan 0.000 0.410 136 c N 2.050 120.614 118.600 -0.061 0.000 3.044 136 c HA 0.674 5.244 4.570 0.000 0.000 0.315 136 c C -0.603 173.463 174.090 -0.041 0.000 1.320 136 c CA -0.923 55.365 56.329 -0.068 0.000 1.582 136 c CB 1.433 43.864 42.510 -0.132 0.000 2.039 136 c HN 0.775 nan 8.230 nan 0.000 0.466 137 L N 1.847 123.054 121.223 -0.028 0.000 2.325 137 L HA 0.763 5.103 4.340 0.000 0.000 0.281 137 L C -0.978 175.877 176.870 -0.025 0.000 1.004 137 L CA -0.027 54.813 54.840 -0.000 0.000 0.823 137 L CB 0.585 42.675 42.059 0.051 0.000 1.236 137 L HN 0.605 nan 8.230 nan 0.000 0.415 138 I N 3.988 124.528 120.570 -0.051 0.000 2.493 138 I HA 0.706 4.876 4.170 0.000 0.000 0.298 138 I C -0.226 175.849 176.117 -0.070 0.000 0.998 138 I CA -0.283 60.990 61.300 -0.045 0.000 1.137 138 I CB 2.038 40.014 38.000 -0.040 0.000 1.310 138 I HN 0.742 nan 8.210 nan 0.000 0.445 139 S N 2.892 118.557 115.700 -0.059 0.000 2.579 139 S HA 1.003 5.473 4.470 0.000 0.000 0.272 139 S C -0.576 173.928 174.600 -0.160 0.000 1.141 139 S CA -0.692 57.411 58.200 -0.161 0.000 0.843 139 S CB 2.309 65.383 63.200 -0.211 0.000 1.122 139 S HN 1.168 nan 8.310 nan 0.000 0.468 140 G N -0.280 108.340 108.800 -0.300 0.000 2.328 140 G HA2 0.402 4.362 3.960 0.000 0.000 0.295 140 G HA3 0.402 4.362 3.960 0.000 0.000 0.295 140 G C -1.492 173.202 174.900 -0.344 0.000 1.413 140 G CA -0.792 44.166 45.100 -0.237 0.000 0.817 140 G HN 0.641 nan 8.290 nan 0.000 0.546 141 W N 1.303 122.558 121.300 -0.075 0.000 3.015 141 W HA 0.405 5.065 4.660 -0.000 0.000 0.429 141 W C 0.995 177.482 176.519 -0.052 0.000 0.976 141 W CA -0.131 57.113 57.345 -0.169 0.000 2.086 141 W CB 0.939 30.108 29.460 -0.485 0.000 1.125 141 W HN 0.798 nan 8.180 nan 0.000 0.721 142 G N 1.103 110.016 108.800 0.188 0.000 2.616 142 G HA2 -0.040 3.920 3.960 0.000 0.000 0.268 142 G HA3 -0.040 3.920 3.960 0.000 0.000 0.268 142 G C 0.032 175.004 174.900 0.119 0.000 1.213 142 G CA -0.443 44.765 45.100 0.181 0.000 0.926 142 G HN -0.032 nan 8.290 nan 0.000 0.523 143 N N -0.831 117.939 118.700 0.116 0.000 2.293 143 N HA -0.039 4.701 4.740 0.000 0.000 0.253 143 N C 1.534 177.084 175.510 0.066 0.000 1.248 143 N CA 0.883 53.985 53.050 0.086 0.000 0.845 143 N CB 0.884 39.422 38.487 0.085 0.000 1.073 143 N HN 0.494 nan 8.380 nan 0.000 0.464 144 T N 0.573 115.159 114.554 0.052 0.000 3.069 144 T HA 0.264 4.614 4.350 0.000 0.000 0.252 144 T C 0.644 175.368 174.700 0.041 0.000 1.053 144 T CA -0.108 62.016 62.100 0.039 0.000 0.964 144 T CB -0.206 68.679 68.868 0.028 0.000 1.005 144 T HN 0.271 nan 8.240 nan 0.000 0.532 145 L N 1.241 122.491 121.223 0.045 0.000 2.334 145 L HA 0.535 4.875 4.340 0.000 0.000 0.276 145 L C 1.441 178.340 176.870 0.049 0.000 1.014 145 L CA -0.773 54.092 54.840 0.042 0.000 0.815 145 L CB 1.988 44.069 42.059 0.037 0.000 1.268 145 L HN 0.097 nan 8.230 nan 0.000 0.428 146 S N 0.703 116.431 115.700 0.047 0.000 2.425 146 S HA 0.039 4.509 4.470 0.000 0.000 0.225 146 S C 0.743 175.372 174.600 0.048 0.000 1.024 146 S CA 0.455 58.687 58.200 0.053 0.000 0.951 146 S CB 0.217 63.447 63.200 0.051 0.000 0.796 146 S HN 0.569 nan 8.310 nan 0.000 0.498 147 S N 0.200 115.924 115.700 0.040 0.000 2.659 147 S HA 0.668 5.138 4.470 0.000 0.000 0.312 147 S C -0.144 174.475 174.600 0.031 0.000 1.114 147 S CA 0.057 58.277 58.200 0.034 0.000 1.063 147 S CB 0.740 63.957 63.200 0.028 0.000 0.996 147 S HN 1.044 nan 8.310 nan 0.000 0.478 148 G N 1.940 110.759 108.800 0.031 0.000 2.466 148 G HA2 0.004 3.964 3.960 0.000 0.000 0.316 148 G HA3 0.004 3.964 3.960 0.000 0.000 0.316 148 G C -1.660 173.260 174.900 0.033 0.000 1.270 148 G CA -0.447 44.670 45.100 0.028 0.000 0.982 148 G HN 1.065 nan 8.290 nan 0.000 0.506 149 V N 1.556 121.488 119.914 0.030 0.000 2.569 149 V HA 0.680 4.800 4.120 0.000 0.000 0.301 149 V C -0.292 175.821 176.094 0.033 0.000 1.044 149 V CA -0.675 61.645 62.300 0.035 0.000 0.874 149 V CB 1.834 33.676 31.823 0.032 0.000 1.002 149 V HN 0.934 nan 8.190 nan 0.000 0.424 150 N N 3.415 122.138 118.700 0.039 0.000 2.581 150 N HA 0.289 5.029 4.740 0.000 0.000 0.279 150 N C -0.979 174.559 175.510 0.046 0.000 1.124 150 N CA -0.372 52.700 53.050 0.036 0.000 0.833 150 N CB 1.914 40.420 38.487 0.031 0.000 1.338 150 N HN 0.716 nan 8.380 nan 0.000 0.533 151 E N 3.410 123.639 120.200 0.048 0.000 2.152 151 E HA 0.273 4.623 4.350 0.000 0.000 0.285 151 E C -1.950 174.684 176.600 0.057 0.000 1.043 151 E CA -1.499 54.939 56.400 0.063 0.000 0.839 151 E CB 1.049 30.787 29.700 0.064 0.000 1.069 151 E HN 0.398 nan 8.360 nan 0.000 0.399 152 P HA 0.074 nan 4.420 nan 0.000 0.274 152 P C -0.349 177.008 177.300 0.095 0.000 1.237 152 P CA -0.209 62.931 63.100 0.065 0.000 0.793 152 P CB 1.176 32.904 31.700 0.047 0.000 0.977 153 D N -0.007 120.430 120.400 0.062 0.000 2.201 153 D HA 0.090 4.730 4.640 0.000 0.000 0.209 153 D C 0.735 177.101 176.300 0.110 0.000 0.961 153 D CA 0.910 54.937 54.000 0.046 0.000 0.861 153 D CB 0.068 40.875 40.800 0.012 0.000 0.997 153 D HN 0.301 nan 8.370 nan 0.000 0.486 154 L N 1.433 122.673 121.223 0.029 0.000 2.357 154 L HA 0.252 4.592 4.340 0.000 0.000 0.273 154 L C 0.046 176.793 176.870 -0.205 0.000 1.080 154 L CA -1.116 53.644 54.840 -0.133 0.000 0.803 154 L CB 1.245 43.150 42.059 -0.258 0.000 1.174 154 L HN -0.071 nan 8.230 nan 0.000 0.443 155 L N 3.081 124.030 121.223 -0.458 0.000 2.540 155 L HA 0.040 4.380 4.340 0.000 0.000 0.276 155 L C -0.034 176.537 176.870 -0.498 0.000 1.212 155 L CA 0.710 55.020 54.840 -0.884 0.000 0.893 155 L CB 0.095 41.651 42.059 -0.837 0.000 1.138 155 L HN 0.505 nan 8.230 nan 0.000 0.491 156 Q N 4.261 123.770 119.800 -0.486 0.000 2.266 156 Q HA 0.436 4.776 4.340 0.000 0.000 0.261 156 Q C -0.907 174.858 176.000 -0.391 0.000 0.985 156 Q CA -0.387 55.213 55.803 -0.339 0.000 0.873 156 Q CB 1.924 30.525 28.738 -0.230 0.000 1.306 156 Q HN 0.727 nan 8.270 nan 0.000 0.447 157 c N 1.659 119.934 118.600 -0.543 0.000 2.614 157 c HA 0.810 5.380 4.570 0.000 0.000 0.320 157 c C -0.786 172.863 174.090 -0.735 0.000 1.200 157 c CA -0.597 55.335 56.329 -0.661 0.000 1.700 157 c CB 1.609 43.610 42.510 -0.848 0.000 2.275 157 c HN 0.786 nan 8.230 nan 0.000 0.492 158 L N 2.608 123.611 121.223 -0.367 0.000 2.543 158 L HA 0.486 4.826 4.340 0.000 0.000 0.265 158 L C -1.518 175.378 176.870 0.045 0.000 0.945 158 L CA 0.157 54.935 54.840 -0.103 0.000 0.869 158 L CB 1.643 43.695 42.059 -0.011 0.000 1.294 158 L HN 0.628 nan 8.230 nan 0.000 0.405 159 D N 4.968 125.485 120.400 0.195 0.000 2.274 159 D HA 0.704 5.344 4.640 0.000 0.000 0.239 159 D C -0.599 175.817 176.300 0.193 0.000 1.104 159 D CA 0.090 54.194 54.000 0.173 0.000 0.840 159 D CB 2.040 42.967 40.800 0.213 0.000 1.100 159 D HN 0.728 nan 8.370 nan 0.000 0.477 160 A N 3.619 126.458 122.820 0.032 0.000 2.574 160 A HA 0.674 4.994 4.320 0.000 0.000 0.297 160 A C -2.901 174.554 177.584 -0.215 0.000 1.062 160 A CA -1.282 50.657 52.037 -0.162 0.000 0.686 160 A CB 2.463 21.255 19.000 -0.347 0.000 1.285 160 A HN 0.251 nan 8.150 nan 0.000 0.403 161 P HA 0.497 nan 4.420 nan 0.000 0.287 161 P C -0.912 176.259 177.300 -0.216 0.000 1.270 161 P CA -0.503 62.483 63.100 -0.190 0.000 0.844 161 P CB 0.875 32.498 31.700 -0.129 0.000 1.068 162 L N 2.254 123.384 121.223 -0.156 0.000 2.410 162 L HA 0.191 4.531 4.340 0.000 0.000 0.273 162 L C 0.593 177.398 176.870 -0.108 0.000 1.144 162 L CA 0.142 54.898 54.840 -0.141 0.000 0.863 162 L CB -0.791 41.204 42.059 -0.105 0.000 1.140 162 L HN 0.276 nan 8.230 nan 0.000 0.463 163 L N 5.690 126.852 121.223 -0.100 0.000 2.399 163 L HA 0.390 4.730 4.340 0.000 0.000 0.266 163 L C -1.875 174.972 176.870 -0.040 0.000 1.114 163 L CA -1.930 52.870 54.840 -0.068 0.000 0.804 163 L CB 0.707 42.731 42.059 -0.059 0.000 1.146 163 L HN 0.467 nan 8.230 nan 0.000 0.451 164 P HA 0.034 nan 4.420 nan 0.000 0.271 164 P C -0.102 177.194 177.300 -0.007 0.000 1.216 164 P CA -0.251 62.840 63.100 -0.015 0.000 0.776 164 P CB 0.703 32.398 31.700 -0.008 0.000 0.881 165 Q N 3.324 123.122 119.800 -0.004 0.000 2.234 165 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 165 Q C 1.912 177.921 176.000 0.015 0.000 0.980 165 Q CA 2.220 58.026 55.803 0.005 0.000 0.869 165 Q CB -0.935 27.806 28.738 0.005 0.000 0.912 165 Q HN 0.567 nan 8.270 nan 0.000 0.436 166 A N 0.071 122.898 122.820 0.012 0.000 1.969 166 A HA -0.160 4.160 4.320 0.000 0.000 0.218 166 A C 1.642 179.237 177.584 0.019 0.000 1.169 166 A CA 1.646 53.693 52.037 0.016 0.000 0.635 166 A CB -0.365 18.642 19.000 0.011 0.000 0.810 166 A HN 0.370 nan 8.150 nan 0.000 0.445 167 D N -1.019 119.390 120.400 0.014 0.000 2.194 167 D HA -0.076 4.564 4.640 0.000 0.000 0.204 167 D C 1.908 178.224 176.300 0.028 0.000 0.964 167 D CA 0.953 54.962 54.000 0.014 0.000 0.846 167 D CB -0.443 40.361 40.800 0.007 0.000 0.962 167 D HN 0.434 nan 8.370 nan 0.000 0.490 168 c N 1.227 119.848 118.600 0.036 0.000 2.462 168 c HA -0.097 4.473 4.570 0.000 0.000 0.278 168 c C 2.524 176.682 174.090 0.114 0.000 1.253 168 c CA 0.853 57.224 56.329 0.069 0.000 1.713 168 c CB -0.740 41.787 42.510 0.029 0.000 2.049 168 c HN 0.314 nan 8.230 nan 0.000 0.477 169 E N 0.428 120.676 120.200 0.079 0.000 2.110 169 E HA -0.149 4.201 4.350 0.000 0.000 0.193 169 E C 2.291 178.941 176.600 0.083 0.000 0.988 169 E CA 1.327 57.782 56.400 0.092 0.000 0.804 169 E CB -0.254 29.483 29.700 0.062 0.000 0.745 169 E HN 0.738 nan 8.360 nan 0.000 0.458 170 A N 0.659 123.508 122.820 0.049 0.000 2.015 170 A HA -0.114 4.206 4.320 0.000 0.000 0.219 170 A C 2.243 179.823 177.584 -0.008 0.000 1.163 170 A CA 1.250 53.301 52.037 0.024 0.000 0.646 170 A CB -0.135 18.872 19.000 0.012 0.000 0.806 170 A HN 0.078 nan 8.150 nan 0.000 0.448 171 S N -1.982 113.701 115.700 -0.028 0.000 2.425 171 S HA 0.064 4.534 4.470 0.000 0.000 0.225 171 S C -0.175 174.182 174.600 -0.405 0.000 1.024 171 S CA 0.574 58.648 58.200 -0.209 0.000 0.951 171 S CB -0.199 62.867 63.200 -0.224 0.000 0.796 171 S HN 0.616 nan 8.310 nan 0.000 0.498 172 Y N 0.908 121.213 120.300 0.008 0.000 2.584 172 Y HA 0.371 4.921 4.550 0.000 0.000 0.358 172 Y C -2.896 173.059 175.900 0.092 0.000 1.028 172 Y CA -2.879 55.253 58.100 0.053 0.000 1.148 172 Y CB 0.248 38.714 38.460 0.011 0.000 1.126 172 Y HN -0.001 nan 8.280 nan 0.000 0.658 173 P HA -0.025 nan 4.420 nan 0.000 0.255 173 P C 1.048 178.434 177.300 0.143 0.000 1.161 173 P CA 1.718 64.897 63.100 0.132 0.000 0.768 173 P CB 0.415 32.172 31.700 0.096 0.000 0.746 174 G N 3.204 112.073 108.800 0.116 0.000 2.180 174 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 174 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 174 G C 0.936 175.902 174.900 0.110 0.000 0.989 174 G CA 0.171 45.329 45.100 0.095 0.000 0.692 174 G HN 0.499 nan 8.290 nan 0.000 0.526 175 K N -0.618 119.883 120.400 0.168 0.000 2.373 175 K HA 0.322 4.642 4.320 0.000 0.000 0.200 175 K C 0.853 177.579 176.600 0.209 0.000 1.054 175 K CA -0.001 56.395 56.287 0.181 0.000 1.065 175 K CB 0.912 33.586 32.500 0.291 0.000 0.886 175 K HN 0.407 nan 8.250 nan 0.000 0.546 176 I N 3.136 123.812 120.570 0.177 0.000 2.315 176 I HA 0.100 4.270 4.170 0.000 0.000 0.291 176 I C 0.878 177.051 176.117 0.093 0.000 1.006 176 I CA -0.254 61.130 61.300 0.140 0.000 1.265 176 I CB 0.838 38.896 38.000 0.097 0.000 1.387 176 I HN -0.015 nan 8.210 nan 0.000 0.475 177 T N 0.874 115.482 114.554 0.091 0.000 2.923 177 T HA 0.306 4.656 4.350 0.000 0.000 0.281 177 T C 0.762 175.489 174.700 0.045 0.000 0.995 177 T CA -0.655 61.479 62.100 0.058 0.000 0.985 177 T CB 1.707 70.607 68.868 0.053 0.000 1.114 177 T HN 0.448 nan 8.240 nan 0.000 0.548 178 D N 0.550 120.964 120.400 0.023 0.000 2.351 178 D HA -0.050 4.590 4.640 0.000 0.000 0.216 178 D C 0.895 177.200 176.300 0.009 0.000 0.968 178 D CA 0.677 54.681 54.000 0.007 0.000 0.899 178 D CB -0.076 40.716 40.800 -0.014 0.000 0.907 178 D HN 0.471 nan 8.370 nan 0.000 0.514 179 N N -0.123 118.598 118.700 0.036 0.000 2.268 179 N HA 0.108 4.848 4.740 0.000 0.000 0.204 179 N C 0.131 175.716 175.510 0.125 0.000 1.124 179 N CA 0.136 53.234 53.050 0.081 0.000 0.838 179 N CB 0.696 39.261 38.487 0.129 0.000 0.994 179 N HN 0.250 nan 8.380 nan 0.000 0.489 180 M N 0.046 119.697 119.600 0.086 0.000 2.530 180 M HA 0.437 4.917 4.480 0.000 0.000 0.307 180 M C -0.930 175.389 176.300 0.031 0.000 1.161 180 M CA -0.823 54.519 55.300 0.071 0.000 0.903 180 M CB 3.482 36.125 32.600 0.071 0.000 1.711 180 M HN -0.318 nan 8.290 nan 0.000 0.451 181 V N 1.178 121.107 119.914 0.024 0.000 2.888 181 V HA 0.540 4.660 4.120 0.000 0.000 0.309 181 V C -1.478 174.627 176.094 0.018 0.000 1.114 181 V CA -0.507 61.799 62.300 0.010 0.000 0.940 181 V CB 2.127 33.955 31.823 0.009 0.000 1.021 181 V HN 1.043 nan 8.190 nan 0.000 0.426 182 c N 5.051 123.644 118.600 -0.012 0.000 2.350 182 c HA 0.745 5.316 4.570 0.000 0.000 0.348 182 c C 0.014 174.089 174.090 -0.025 0.000 1.260 182 c CA -0.441 55.888 56.329 0.001 0.000 1.966 182 c CB 0.898 43.398 42.510 -0.016 0.000 2.380 182 c HN 0.680 nan 8.230 nan 0.000 0.535 183 V N 4.617 124.533 119.914 0.004 0.000 2.385 183 V HA 0.308 4.428 4.120 0.000 0.000 0.277 183 V C -0.711 175.282 176.094 -0.168 0.000 1.012 183 V CA -0.272 61.908 62.300 -0.200 0.000 0.832 183 V CB 0.117 31.596 31.823 -0.572 0.000 1.028 183 V HN 0.697 nan 8.190 nan 0.000 0.436 184 F N 3.581 123.548 119.950 0.028 0.000 2.410 184 F HA 0.406 4.933 4.527 0.000 0.000 0.348 184 F C 1.358 177.169 175.800 0.019 0.000 1.106 184 F CA -0.641 57.371 58.000 0.020 0.000 1.163 184 F CB 0.873 39.885 39.000 0.020 0.000 1.129 184 F HN 0.282 nan 8.300 nan 0.000 0.516 185 L N 1.701 123.013 121.223 0.149 0.000 2.362 185 L HA -0.130 4.210 4.340 0.000 0.000 0.219 185 L C 1.231 178.155 176.870 0.090 0.000 1.134 185 L CA 1.071 55.962 54.840 0.085 0.000 0.807 185 L CB -0.473 41.617 42.059 0.052 0.000 0.927 185 L HN 0.653 nan 8.230 nan 0.000 0.447 186 E N -0.046 120.232 120.200 0.130 0.000 2.479 186 E HA 0.243 4.593 4.350 0.000 0.000 0.193 186 E C 0.822 177.471 176.600 0.082 0.000 1.049 186 E CA 0.407 56.857 56.400 0.084 0.000 0.870 186 E CB 0.174 29.910 29.700 0.060 0.000 0.944 186 E HN 0.274 nan 8.360 nan 0.000 0.492 187 G N 2.125 111.006 108.800 0.134 0.000 3.129 187 G HA2 -0.297 3.663 3.960 0.000 0.000 0.686 187 G HA3 -0.297 3.663 3.960 0.000 0.000 0.686 187 G C -0.753 174.206 174.900 0.097 0.000 0.989 187 G CA -0.346 44.828 45.100 0.124 0.000 0.810 187 G HN 0.177 nan 8.290 nan 0.000 0.539 188 K N 0.575 121.046 120.400 0.119 0.000 6.252 188 K HA -0.026 4.294 4.320 0.000 0.000 0.630 188 K C -0.082 176.679 176.600 0.269 0.000 2.448 188 K CA 1.855 58.258 56.287 0.193 0.000 1.821 188 K CB 0.033 32.679 32.500 0.242 0.000 1.885 188 K HN 1.046 nan 8.250 nan 0.000 0.271 189 D N -0.315 120.192 120.400 0.179 0.000 2.742 189 D HA 0.224 4.864 4.640 0.000 0.000 0.262 189 D C -1.177 175.197 176.300 0.124 0.000 1.240 189 D CA -0.061 54.034 54.000 0.159 0.000 0.752 189 D CB 1.239 42.122 40.800 0.138 0.000 1.290 189 D HN 0.339 nan 8.370 nan 0.000 0.420 190 S N -0.256 115.523 115.700 0.132 0.000 2.632 190 S HA 0.743 5.213 4.470 0.000 0.000 0.267 190 S C 0.091 174.741 174.600 0.083 0.000 1.276 190 S CA -0.496 57.770 58.200 0.109 0.000 0.998 190 S CB 1.463 64.748 63.200 0.141 0.000 0.953 190 S HN 0.640 nan 8.310 nan 0.000 0.547 191 c N 0.120 118.774 118.600 0.089 0.000 3.335 191 c HA 0.537 5.107 4.570 0.000 0.000 0.356 191 c C -1.113 173.048 174.090 0.118 0.000 1.570 191 c CA -0.551 55.835 56.329 0.095 0.000 1.271 191 c CB 1.305 43.870 42.510 0.091 0.000 1.873 191 c HN 0.994 nan 8.230 nan 0.000 0.439 192 Q N 0.741 120.615 119.800 0.124 0.000 2.262 192 Q HA 0.404 4.744 4.340 0.000 0.000 0.298 192 Q C 0.892 176.998 176.000 0.178 0.000 1.083 192 Q CA 1.981 57.873 55.803 0.147 0.000 0.962 192 Q CB 0.010 28.826 28.738 0.130 0.000 1.104 192 Q HN 1.349 nan 8.270 nan 0.000 0.376 193 G N 2.673 111.598 108.800 0.209 0.000 2.231 193 G HA2 -0.199 3.761 3.960 0.000 0.000 0.206 193 G HA3 -0.199 3.761 3.960 0.000 0.000 0.206 193 G C 0.499 175.583 174.900 0.306 0.000 0.996 193 G CA 0.079 45.346 45.100 0.277 0.000 0.645 193 G HN 0.596 nan 8.290 nan 0.000 0.498 194 D N 0.874 121.403 120.400 0.214 0.000 2.327 194 D HA 0.200 4.840 4.640 0.000 0.000 0.205 194 D C 1.429 177.818 176.300 0.147 0.000 0.989 194 D CA 0.688 54.795 54.000 0.179 0.000 0.873 194 D CB 0.093 40.972 40.800 0.131 0.000 0.955 194 D HN 0.307 nan 8.370 nan 0.000 0.515 195 S N -0.491 115.300 115.700 0.152 0.000 2.599 195 S HA 0.199 4.669 4.470 0.000 0.000 0.303 195 S C 1.543 176.159 174.600 0.027 0.000 1.267 195 S CA 1.090 59.372 58.200 0.137 0.000 1.055 195 S CB 0.563 63.939 63.200 0.292 0.000 0.790 195 S HN 0.513 nan 8.310 nan 0.000 0.500 196 G N 2.365 111.159 108.800 -0.010 0.000 2.253 196 G HA2 -0.212 3.748 3.960 0.000 0.000 0.251 196 G HA3 -0.212 3.748 3.960 0.000 0.000 0.251 196 G C 0.472 175.392 174.900 0.033 0.000 0.998 196 G CA 0.146 45.222 45.100 -0.039 0.000 0.621 196 G HN 1.170 nan 8.290 nan 0.000 0.524 197 G N 0.973 109.820 108.800 0.079 0.000 2.667 197 G HA2 0.543 4.503 3.960 0.000 0.000 0.250 197 G HA3 0.543 4.503 3.960 0.000 0.000 0.250 197 G C -1.754 173.219 174.900 0.121 0.000 1.212 197 G CA -0.066 45.099 45.100 0.108 0.000 0.874 197 G HN 0.384 nan 8.290 nan 0.000 0.561 198 P HA 0.323 nan 4.420 nan 0.000 0.282 198 P C -0.811 176.527 177.300 0.063 0.000 1.249 198 P CA -0.402 62.765 63.100 0.111 0.000 0.806 198 P CB 1.829 33.651 31.700 0.203 0.000 0.984 199 V N 3.752 123.660 119.914 -0.010 0.000 2.380 199 V HA 0.203 4.323 4.120 0.000 0.000 0.286 199 V C 0.051 176.086 176.094 -0.099 0.000 1.015 199 V CA -0.617 61.618 62.300 -0.108 0.000 0.834 199 V CB 1.858 33.524 31.823 -0.261 0.000 1.009 199 V HN 0.269 nan 8.190 nan 0.000 0.428 200 V N 4.130 123.997 119.914 -0.078 0.000 2.417 200 V HA 0.481 4.601 4.120 0.000 0.000 0.291 200 V C -0.245 175.806 176.094 -0.071 0.000 1.024 200 V CA -0.366 61.874 62.300 -0.100 0.000 0.861 200 V CB 1.767 33.511 31.823 -0.131 0.000 0.985 200 V HN 0.959 nan 8.190 nan 0.000 0.436 201 c N 4.653 123.208 118.600 -0.075 0.000 2.346 201 c HA 0.506 5.076 4.570 0.000 0.000 0.326 201 c C 0.508 174.571 174.090 -0.045 0.000 1.224 201 c CA -1.179 55.116 56.329 -0.056 0.000 1.408 201 c CB 0.255 42.726 42.510 -0.066 0.000 2.089 201 c HN 0.960 nan 8.230 nan 0.000 0.456 202 N N 1.831 120.514 118.700 -0.028 0.000 2.738 202 N HA -0.183 4.557 4.740 0.000 0.000 0.249 202 N C 1.048 176.542 175.510 -0.027 0.000 1.047 202 N CA 1.767 54.805 53.050 -0.021 0.000 0.707 202 N CB -1.190 37.284 38.487 -0.021 0.000 0.937 202 N HN 1.682 nan 8.380 nan 0.000 0.545 203 G N -1.278 107.504 108.800 -0.031 0.000 2.168 203 G HA2 -0.330 3.630 3.960 0.000 0.000 0.263 203 G HA3 -0.330 3.630 3.960 0.000 0.000 0.263 203 G C 0.029 174.878 174.900 -0.085 0.000 0.977 203 G CA 1.080 46.153 45.100 -0.046 0.000 0.659 203 G HN 0.616 nan 8.290 nan 0.000 0.533 210 Q N 2.560 122.326 119.800 -0.057 0.000 2.350 210 Q HA 0.506 4.846 4.340 0.000 0.000 0.225 210 Q C 0.524 176.517 176.000 -0.012 0.000 0.878 210 Q CA 0.713 56.497 55.803 -0.032 0.000 0.935 210 Q CB 2.079 30.785 28.738 -0.055 0.000 1.099 210 Q HN 0.768 nan 8.270 nan 0.000 0.527 211 G N 0.334 109.122 108.800 -0.020 0.000 2.690 211 G HA2 0.679 4.639 3.960 0.000 0.000 0.291 211 G HA3 0.679 4.639 3.960 0.000 0.000 0.291 211 G C -1.461 173.493 174.900 0.090 0.000 1.403 211 G CA -0.545 44.576 45.100 0.034 0.000 0.864 211 G HN 0.022 nan 8.290 nan 0.000 0.480 212 I N 0.737 121.413 120.570 0.176 0.000 2.478 212 I HA 0.243 4.413 4.170 0.000 0.000 0.287 212 I C 0.004 176.264 176.117 0.238 0.000 1.042 212 I CA -0.988 60.409 61.300 0.161 0.000 1.067 212 I CB 2.381 40.421 38.000 0.066 0.000 1.233 212 I HN 0.193 nan 8.210 nan 0.000 0.431 213 V N 5.088 125.150 119.914 0.248 0.000 2.557 213 V HA -0.037 4.083 4.120 0.000 0.000 0.301 213 V C 0.839 176.933 176.094 0.000 0.000 1.026 213 V CA 0.883 63.213 62.300 0.051 0.000 1.137 213 V CB 0.857 32.746 31.823 0.109 0.000 0.917 213 V HN 0.979 nan 8.190 nan 0.000 0.484 214 S N 4.868 120.489 115.700 -0.132 0.000 3.334 214 S HA 0.357 4.827 4.470 0.000 0.000 0.224 214 S C -0.027 174.714 174.600 0.236 0.000 0.959 214 S CA 0.107 58.410 58.200 0.172 0.000 0.815 214 S CB 0.528 63.846 63.200 0.198 0.000 0.861 214 S HN 0.888 nan 8.310 nan 0.000 0.596 215 W N 0.014 121.185 121.300 -0.215 0.000 2.874 215 W HA 0.632 5.292 4.660 0.000 0.000 0.403 215 W C -0.497 175.866 176.519 -0.260 0.000 1.144 215 W CA -0.418 56.805 57.345 -0.203 0.000 1.175 215 W CB 0.309 29.659 29.460 -0.183 0.000 1.483 215 W HN 0.702 nan 8.180 nan 0.000 0.591 216 G N -0.310 108.563 108.800 0.123 0.000 2.340 216 G HA2 0.412 4.372 3.960 0.000 0.000 0.298 216 G HA3 0.412 4.372 3.960 0.000 0.000 0.298 216 G C -2.440 172.693 174.900 0.388 0.000 1.498 216 G CA -0.955 44.106 45.100 -0.064 0.000 0.847 216 G HN 0.462 nan 8.290 nan 0.000 0.594 220 c N 0.742 119.413 118.600 0.118 0.000 3.359 220 c HA 0.779 5.349 4.570 0.000 0.000 0.194 220 c C -0.431 173.717 174.090 0.096 0.000 1.659 220 c CA -0.390 56.001 56.329 0.103 0.000 1.338 220 c CB -2.153 40.412 42.510 0.091 0.000 2.109 220 c HN 0.606 nan 8.230 nan 0.000 0.518 221 L N 0.200 121.476 121.223 0.087 0.000 3.870 221 L HA 0.210 4.550 4.340 0.000 0.000 0.232 221 L C -2.867 174.038 176.870 0.059 0.000 1.017 221 L CA -0.949 53.932 54.840 0.069 0.000 1.032 221 L CB 1.328 43.432 42.059 0.075 0.000 1.585 221 L HN -0.062 nan 8.230 nan 0.000 0.417 222 P HA 0.111 nan 4.420 nan 0.000 0.267 222 P C 0.093 177.399 177.300 0.010 0.000 1.200 222 P CA 0.459 63.581 63.100 0.035 0.000 0.772 222 P CB 0.511 32.227 31.700 0.027 0.000 0.855 223 D N 0.652 121.050 120.400 -0.002 0.000 3.077 223 D HA -0.211 4.429 4.640 0.000 0.000 0.217 223 D C -0.807 175.409 176.300 -0.140 0.000 1.162 223 D CA 1.386 55.355 54.000 -0.051 0.000 0.943 223 D CB -2.067 38.704 40.800 -0.049 0.000 1.122 223 D HN 0.548 nan 8.370 nan 0.000 0.413 224 N N 0.108 118.753 118.700 -0.092 0.000 2.711 224 N HA 0.266 5.006 4.740 0.000 0.000 0.263 224 N C -2.765 172.778 175.510 0.055 0.000 1.667 224 N CA -0.979 51.979 53.050 -0.154 0.000 0.785 224 N CB 1.624 40.070 38.487 -0.069 0.000 1.231 224 N HN 0.090 nan 8.380 nan 0.000 0.503 225 P HA 0.172 nan 4.420 nan 0.000 0.276 225 P C 0.511 177.856 177.300 0.075 0.000 1.252 225 P CA -0.113 63.044 63.100 0.094 0.000 0.802 225 P CB 0.681 32.414 31.700 0.055 0.000 1.035 226 G N -0.055 108.768 108.800 0.039 0.000 2.491 226 G HA2 0.351 4.311 3.960 0.000 0.000 0.238 226 G HA3 0.351 4.311 3.960 0.000 0.000 0.238 226 G C -0.472 174.237 174.900 -0.318 0.000 1.277 226 G CA -0.297 44.710 45.100 -0.155 0.000 0.851 226 G HN 0.341 nan 8.290 nan 0.000 0.573 227 V N 2.234 121.633 119.914 -0.857 0.000 2.435 227 V HA 0.491 4.611 4.120 0.000 0.000 0.290 227 V C -0.857 174.710 176.094 -0.879 0.000 1.030 227 V CA -0.577 61.169 62.300 -0.923 0.000 0.881 227 V CB 0.937 31.636 31.823 -1.873 0.000 0.983 227 V HN 0.625 nan 8.190 nan 0.000 0.445 228 Y N 0.622 120.757 120.300 -0.276 0.000 2.536 228 Y HA 0.498 5.048 4.550 0.000 0.000 0.347 228 Y C 0.695 176.570 175.900 -0.041 0.000 1.000 228 Y CA -1.024 57.005 58.100 -0.118 0.000 1.051 228 Y CB 1.754 40.161 38.460 -0.088 0.000 1.259 228 Y HN 0.514 nan 8.280 nan 0.000 0.468 229 T N 1.959 116.599 114.554 0.144 0.000 2.834 229 T HA 0.092 4.442 4.350 0.000 0.000 0.298 229 T C 0.020 174.810 174.700 0.150 0.000 0.966 229 T CA -0.529 61.644 62.100 0.123 0.000 1.141 229 T CB 0.061 68.950 68.868 0.035 0.000 0.905 229 T HN 0.362 nan 8.240 nan 0.000 0.535 230 K N 3.818 124.328 120.400 0.183 0.000 2.167 230 K HA 0.166 4.486 4.320 0.000 0.000 0.275 230 K C 1.094 177.844 176.600 0.250 0.000 1.103 230 K CA -0.241 56.142 56.287 0.159 0.000 0.963 230 K CB -0.296 32.267 32.500 0.106 0.000 1.243 230 K HN 0.394 nan 8.250 nan 0.000 0.407 231 V N 3.424 123.453 119.914 0.192 0.000 2.469 231 V HA -0.358 3.762 4.120 0.000 0.000 0.251 231 V C 2.225 178.452 176.094 0.221 0.000 1.064 231 V CA 1.880 64.322 62.300 0.235 0.000 1.066 231 V CB -1.024 30.870 31.823 0.118 0.000 0.667 231 V HN 1.027 nan 8.190 nan 0.000 0.461 232 c N 0.160 118.826 118.600 0.111 0.000 2.422 232 c HA -0.060 4.510 4.570 0.000 0.000 0.286 232 c C 2.085 176.181 174.090 0.011 0.000 1.412 232 c CA 0.592 56.953 56.329 0.053 0.000 1.786 232 c CB -1.685 40.834 42.510 0.015 0.000 1.835 232 c HN 0.563 nan 8.230 nan 0.000 0.533 233 N N -0.330 118.341 118.700 -0.048 0.000 2.398 233 N HA 0.124 4.864 4.740 0.000 0.000 0.188 233 N C 0.331 175.553 175.510 -0.479 0.000 1.122 233 N CA 0.655 53.520 53.050 -0.309 0.000 0.866 233 N CB -0.232 37.942 38.487 -0.520 0.000 0.970 233 N HN 0.790 nan 8.380 nan 0.000 0.462 234 Y N -1.661 118.692 120.300 0.087 0.000 2.626 234 Y HA 0.261 4.811 4.550 0.000 0.000 0.248 234 Y C 1.659 177.691 175.900 0.220 0.000 1.147 234 Y CA -0.261 57.955 58.100 0.193 0.000 1.219 234 Y CB 0.259 38.855 38.460 0.226 0.000 1.279 234 Y HN -0.211 nan 8.280 nan 0.000 0.541 235 V N 0.197 120.242 119.914 0.218 0.000 2.287 235 V HA -0.299 3.821 4.120 0.000 0.000 0.248 235 V C 1.740 177.896 176.094 0.103 0.000 1.053 235 V CA 2.330 64.710 62.300 0.132 0.000 1.027 235 V CB -0.202 31.659 31.823 0.063 0.000 0.646 235 V HN 0.398 nan 8.190 nan 0.000 0.447 236 D N -1.447 119.019 120.400 0.110 0.000 2.144 236 D HA -0.196 4.444 4.640 0.000 0.000 0.200 236 D C 1.766 178.132 176.300 0.110 0.000 0.978 236 D CA 1.339 55.386 54.000 0.079 0.000 0.833 236 D CB -0.219 40.624 40.800 0.071 0.000 0.961 236 D HN 0.691 nan 8.370 nan 0.000 0.470 237 W N 1.765 123.099 121.300 0.058 0.000 2.388 237 W HA -0.057 4.603 4.660 0.000 0.000 0.294 237 W C 2.008 178.536 176.519 0.016 0.000 1.212 237 W CA 0.877 58.264 57.345 0.070 0.000 1.271 237 W CB -0.417 29.168 29.460 0.208 0.000 1.126 237 W HN -0.157 nan 8.180 nan 0.000 0.535 238 I N 0.609 121.148 120.570 -0.051 0.000 2.142 238 I HA -0.364 3.806 4.170 0.000 0.000 0.240 238 I C 2.560 178.418 176.117 -0.433 0.000 1.078 238 I CA 1.802 62.887 61.300 -0.358 0.000 1.343 238 I CB -0.726 37.235 38.000 -0.065 0.000 1.046 238 I HN 0.080 nan 8.210 nan 0.000 0.405 239 Q N 0.315 119.967 119.800 -0.247 0.000 2.124 239 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 239 Q C 1.783 177.616 176.000 -0.277 0.000 0.977 239 Q CA 1.480 57.137 55.803 -0.244 0.000 0.850 239 Q CB -0.118 28.540 28.738 -0.133 0.000 0.901 239 Q HN 0.471 nan 8.270 nan 0.000 0.429 240 D N -0.154 120.098 120.400 -0.248 0.000 2.117 240 D HA -0.104 4.536 4.640 0.000 0.000 0.197 240 D C 1.825 177.932 176.300 -0.321 0.000 0.987 240 D CA 1.378 55.247 54.000 -0.220 0.000 0.829 240 D CB -0.254 40.465 40.800 -0.134 0.000 0.961 240 D HN 0.158 nan 8.370 nan 0.000 0.460 241 T N 0.778 115.011 114.554 -0.534 0.000 2.821 241 T HA -0.018 4.332 4.350 0.000 0.000 0.267 241 T C 2.198 176.540 174.700 -0.596 0.000 1.046 241 T CA 0.419 62.167 62.100 -0.586 0.000 1.139 241 T CB -0.095 68.213 68.868 -0.933 0.000 0.871 241 T HN 0.145 nan 8.240 nan 0.000 0.454 242 I N 1.272 121.361 120.570 -0.802 0.000 2.315 242 I HA -0.140 4.030 4.170 0.000 0.000 0.248 242 I C 2.786 178.649 176.117 -0.423 0.000 1.117 242 I CA 0.995 61.693 61.300 -1.003 0.000 1.404 242 I CB -0.337 37.037 38.000 -1.044 0.000 1.071 242 I HN 0.186 nan 8.210 nan 0.000 0.419 243 A N 0.303 122.946 122.820 -0.296 0.000 2.066 243 A HA 0.088 4.408 4.320 0.000 0.000 0.218 243 A C 2.287 179.819 177.584 -0.088 0.000 1.157 243 A CA 1.402 53.350 52.037 -0.148 0.000 0.670 243 A CB -0.416 18.507 19.000 -0.128 0.000 0.804 243 A HN 0.416 nan 8.150 nan 0.000 0.453 244 A N -0.989 121.767 122.820 -0.107 0.000 2.267 244 A HA 0.252 4.572 4.320 0.000 0.000 0.213 244 A C 0.785 178.376 177.584 0.013 0.000 1.192 244 A CA -0.091 51.918 52.037 -0.046 0.000 0.851 244 A CB 0.014 18.977 19.000 -0.061 0.000 0.881 244 A HN 0.486 nan 8.150 nan 0.000 0.494 245 N N 0.000 118.737 118.700 0.062 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 0.198 0.000 0.885 245 N CB 0.000 38.688 38.487 0.335 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667