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 1slx_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQV DATA SEQUENCE RXLGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKXX DATA SEQUENCE XXVATVALPS XScAPXAGTQ cLISGWGHTL SSGVNHPDLL 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 0.000 176.134 176.117 0.028 0.000 1.063 16 I CA 0.000 61.315 61.300 0.025 0.000 1.566 16 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 17 V N 3.494 123.434 119.914 0.043 0.000 2.732 17 V HA 0.667 4.786 4.120 -0.002 0.000 0.310 17 V C 1.093 177.209 176.094 0.036 0.000 1.053 17 V CA 0.543 62.864 62.300 0.036 0.000 0.957 17 V CB 1.452 33.299 31.823 0.040 0.000 1.018 17 V HN 1.117 nan 8.190 nan 0.000 0.452 18 G N 2.632 111.445 108.800 0.022 0.000 2.166 18 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.260 18 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.260 18 G C 0.544 175.473 174.900 0.049 0.000 0.986 18 G CA 0.343 45.453 45.100 0.017 0.000 0.683 18 G HN 1.356 nan 8.290 nan 0.000 0.527 19 G N -0.816 108.006 108.800 0.036 0.000 2.543 19 G HA2 0.775 4.734 3.960 -0.002 0.000 0.290 19 G HA3 0.775 4.734 3.960 -0.002 0.000 0.290 19 G C -0.407 174.539 174.900 0.077 0.000 1.310 19 G CA -0.413 44.694 45.100 0.012 0.000 1.025 19 G HN 1.311 nan 8.290 nan 0.000 0.502 20 Y N -2.123 118.174 120.300 -0.005 0.000 2.492 20 Y HA 0.610 5.159 4.550 -0.001 0.000 0.346 20 Y C 0.279 176.174 175.900 -0.009 0.000 0.997 20 Y CA -1.300 56.797 58.100 -0.005 0.000 1.025 20 Y CB 0.494 38.953 38.460 -0.001 0.000 1.263 20 Y HN 0.727 nan 8.280 nan 0.000 0.454 21 T N 0.181 114.788 114.554 0.089 0.000 2.934 21 T HA 0.170 4.519 4.350 -0.002 0.000 0.306 21 T C 0.260 175.004 174.700 0.074 0.000 1.042 21 T CA -0.468 61.645 62.100 0.021 0.000 1.145 21 T CB -0.440 68.471 68.868 0.072 0.000 0.982 21 T HN 0.813 nan 8.240 nan 0.000 0.544 22 c N 3.900 122.487 118.600 -0.022 0.000 2.604 22 c HA 0.284 4.853 4.570 -0.002 0.000 0.396 22 c C 1.236 175.447 174.090 0.201 0.000 1.282 22 c CA -0.872 55.483 56.329 0.044 0.000 2.292 22 c CB -0.106 42.365 42.510 -0.065 0.000 2.633 22 c HN 0.859 nan 8.230 nan 0.000 0.620 23 Q N 1.353 121.229 119.800 0.127 0.000 2.373 23 Q HA 0.180 4.519 4.340 -0.002 0.000 0.255 23 Q C 0.324 176.278 176.000 -0.078 0.000 0.980 23 Q CA 0.247 56.075 55.803 0.041 0.000 0.882 23 Q CB 0.571 29.320 28.738 0.017 0.000 1.249 23 Q HN 0.748 nan 8.270 nan 0.000 0.438 24 E N 2.322 122.300 120.200 -0.370 0.000 2.384 24 E HA -0.073 4.276 4.350 -0.002 0.000 0.266 24 E C -0.325 176.141 176.600 -0.224 0.000 1.012 24 E CA -0.425 55.593 56.400 -0.637 0.000 0.901 24 E CB 0.356 29.540 29.700 -0.861 0.000 0.967 24 E HN 0.545 nan 8.360 nan 0.000 0.435 25 N N 1.222 119.849 118.700 -0.122 0.000 2.863 25 N HA -0.237 4.502 4.740 -0.002 0.000 0.245 25 N C 0.730 176.195 175.510 -0.075 0.000 1.001 25 N CA 1.492 54.499 53.050 -0.070 0.000 0.901 25 N CB -1.815 36.635 38.487 -0.062 0.000 1.124 25 N HN 0.698 nan 8.380 nan 0.000 0.582 26 S N -1.656 113.998 115.700 -0.077 0.000 2.496 26 S HA 0.156 4.625 4.470 -0.002 0.000 0.224 26 S C 0.878 175.395 174.600 -0.138 0.000 0.996 26 S CA 0.592 58.751 58.200 -0.069 0.000 0.927 26 S CB 0.516 63.699 63.200 -0.028 0.000 0.774 26 S HN 0.088 nan 8.310 nan 0.000 0.524 27 V N 3.559 123.338 119.914 -0.225 0.000 2.361 27 V HA 0.302 4.421 4.120 -0.002 0.000 0.252 27 V C -1.579 174.198 176.094 -0.528 0.000 0.986 27 V CA -1.529 60.465 62.300 -0.509 0.000 1.033 27 V CB 0.825 32.382 31.823 -0.442 0.000 1.282 27 V HN 0.219 nan 8.190 nan 0.000 0.514 28 P HA -0.204 nan 4.420 nan 0.000 0.216 28 P C 1.446 178.674 177.300 -0.119 0.000 1.150 28 P CA 1.715 64.712 63.100 -0.172 0.000 0.837 28 P CB 0.071 31.733 31.700 -0.062 0.000 0.786 29 Y N -0.103 120.220 120.300 0.039 0.000 2.439 29 Y HA 0.120 4.669 4.550 -0.002 0.000 0.292 29 Y C 1.382 177.313 175.900 0.052 0.000 1.130 29 Y CA -0.724 57.402 58.100 0.043 0.000 1.254 29 Y CB -2.023 36.456 38.460 0.032 0.000 1.000 29 Y HN -0.073 nan 8.280 nan 0.000 0.554 30 Q N 2.089 121.866 119.800 -0.039 0.000 2.263 30 Q HA 0.324 4.663 4.340 -0.002 0.000 0.289 30 Q C -1.009 175.090 176.000 0.164 0.000 1.061 30 Q CA 0.078 55.917 55.803 0.060 0.000 0.927 30 Q CB 0.629 29.266 28.738 -0.167 0.000 1.154 30 Q HN 0.256 nan 8.270 nan 0.000 0.378 31 V N 3.091 123.136 119.914 0.218 0.000 2.960 31 V HA 0.645 4.764 4.120 -0.002 0.000 0.315 31 V C -0.715 175.571 176.094 0.319 0.000 1.087 31 V CA -0.830 61.608 62.300 0.232 0.000 0.982 31 V CB 2.254 34.161 31.823 0.140 0.000 1.039 31 V HN 0.779 nan 8.190 nan 0.000 0.437 32 S N 2.628 118.452 115.700 0.206 0.000 2.707 32 S HA 0.603 5.071 4.470 -0.002 0.000 0.312 32 S C -0.893 173.642 174.600 -0.108 0.000 1.116 32 S CA -0.589 57.694 58.200 0.138 0.000 1.078 32 S CB 0.324 63.440 63.200 -0.141 0.000 0.997 32 S HN 0.558 nan 8.310 nan 0.000 0.477 33 L N 4.984 126.031 121.223 -0.294 0.000 2.360 33 L HA 0.424 4.763 4.340 -0.002 0.000 0.276 33 L C 0.499 176.898 176.870 -0.785 0.000 1.121 33 L CA -0.358 54.142 54.840 -0.567 0.000 0.845 33 L CB 0.572 42.138 42.059 -0.822 0.000 1.143 33 L HN 0.732 nan 8.230 nan 0.000 0.452 38 G N 0.151 108.977 108.800 0.044 0.000 4.213 38 G HA2 0.619 4.577 3.960 -0.002 0.000 0.274 38 G HA3 0.619 4.577 3.960 -0.002 0.000 0.274 38 G C -0.157 174.744 174.900 0.003 0.000 1.033 38 G CA 0.602 45.702 45.100 -0.001 0.000 0.822 38 G HN 1.714 nan 8.290 nan 0.000 0.432 39 Y N -1.270 119.051 120.300 0.035 0.000 2.932 39 Y HA 0.580 5.128 4.550 -0.002 0.000 0.384 39 Y C -1.302 174.641 175.900 0.070 0.000 1.193 39 Y CA -1.250 56.867 58.100 0.029 0.000 1.161 39 Y CB 0.416 38.898 38.460 0.037 0.000 1.500 39 Y HN 0.417 nan 8.280 nan 0.000 0.463 40 H N 1.809 120.840 119.070 -0.066 0.000 2.878 40 H HA 0.521 5.075 4.556 -0.002 0.000 0.290 40 H C 0.303 175.636 175.328 0.009 0.000 1.065 40 H CA 0.464 56.435 56.048 -0.128 0.000 1.477 40 H CB 0.287 29.942 29.762 -0.178 0.000 1.484 40 H HN 0.932 nan 8.280 nan 0.000 0.504 41 F N 1.079 120.731 119.950 -0.495 0.000 2.667 41 F HA 0.409 4.935 4.527 -0.001 0.000 0.288 41 F C -0.094 175.479 175.800 -0.380 0.000 1.086 41 F CA -0.630 57.166 58.000 -0.341 0.000 1.297 41 F CB -0.017 38.882 39.000 -0.168 0.000 1.059 41 F HN 0.415 nan 8.300 nan 0.000 0.624 42 c N 0.380 118.448 118.600 -0.886 0.000 3.318 42 c HA 0.882 5.451 4.570 -0.002 0.000 0.329 42 c C 0.566 174.440 174.090 -0.360 0.000 1.449 42 c CA -0.312 55.756 56.329 -0.434 0.000 1.397 42 c CB 1.257 43.649 42.510 -0.197 0.000 1.810 42 c HN 0.699 nan 8.230 nan 0.000 0.449 43 G N -0.778 107.979 108.800 -0.070 0.000 3.013 43 G HA2 0.857 4.816 3.960 -0.002 0.000 0.278 43 G HA3 0.857 4.816 3.960 -0.002 0.000 0.278 43 G C -0.696 174.227 174.900 0.039 0.000 1.353 43 G CA 0.037 45.191 45.100 0.090 0.000 1.043 43 G HN 1.396 nan 8.290 nan 0.000 0.523 44 G N -1.636 107.219 108.800 0.092 0.000 2.506 44 G HA2 0.531 4.490 3.960 -0.002 0.000 0.292 44 G HA3 0.531 4.490 3.960 -0.002 0.000 0.292 44 G C -1.440 173.536 174.900 0.127 0.000 1.425 44 G CA -0.268 44.880 45.100 0.079 0.000 0.788 44 G HN 0.903 nan 8.290 nan 0.000 0.490 45 S N -0.683 115.087 115.700 0.116 0.000 2.532 45 S HA 0.571 5.040 4.470 -0.002 0.000 0.299 45 S C -0.767 173.912 174.600 0.131 0.000 1.105 45 S CA -0.477 57.811 58.200 0.147 0.000 1.018 45 S CB 1.693 64.922 63.200 0.049 0.000 1.021 45 S HN 0.743 nan 8.310 nan 0.000 0.483 46 L N 4.807 126.134 121.223 0.174 0.000 2.290 46 L HA 0.497 4.836 4.340 -0.002 0.000 0.284 46 L C 0.539 177.478 176.870 0.116 0.000 1.078 46 L CA 0.206 55.134 54.840 0.146 0.000 0.815 46 L CB 0.329 42.481 42.059 0.155 0.000 1.162 46 L HN 0.825 nan 8.230 nan 0.000 0.435 47 I N 0.678 121.309 120.570 0.102 0.000 4.187 47 I HA 0.430 4.599 4.170 -0.002 0.000 0.326 47 I C -0.237 175.922 176.117 0.069 0.000 1.302 47 I CA -0.227 61.109 61.300 0.060 0.000 1.196 47 I CB 0.052 38.074 38.000 0.036 0.000 1.095 47 I HN 0.640 nan 8.210 nan 0.000 0.411 48 N N 0.668 119.433 118.700 0.108 0.000 3.106 48 N HA 0.079 4.818 4.740 -0.002 0.000 0.253 48 N C -0.903 174.678 175.510 0.119 0.000 1.506 48 N CA -0.334 52.779 53.050 0.106 0.000 0.876 48 N CB 0.196 38.753 38.487 0.116 0.000 1.452 48 N HN 0.081 nan 8.380 nan 0.000 0.542 49 D N -2.009 118.451 120.400 0.101 0.000 2.395 49 D HA 0.063 4.701 4.640 -0.002 0.000 0.250 49 D C 0.420 176.761 176.300 0.068 0.000 1.203 49 D CA 0.479 54.526 54.000 0.079 0.000 0.872 49 D CB 0.161 40.995 40.800 0.057 0.000 0.941 49 D HN 0.624 nan 8.370 nan 0.000 0.504 50 Q N -1.543 118.313 119.800 0.093 0.000 1.656 50 Q HA 0.135 4.474 4.340 -0.002 0.000 0.159 50 Q C -1.428 174.474 176.000 -0.164 0.000 0.744 50 Q CA -0.434 55.353 55.803 -0.026 0.000 0.767 50 Q CB 0.405 29.117 28.738 -0.043 0.000 1.205 50 Q HN 0.316 nan 8.270 nan 0.000 0.368 51 W N 0.597 121.898 121.300 0.002 0.000 2.781 51 W HA 0.617 5.276 4.660 -0.001 0.000 0.333 51 W C -0.832 175.689 176.519 0.005 0.000 1.047 51 W CA -0.595 56.746 57.345 -0.007 0.000 1.236 51 W CB 1.838 31.278 29.460 -0.032 0.000 1.394 51 W HN -0.198 nan 8.180 nan 0.000 0.466 52 V N 4.438 124.481 119.914 0.215 0.000 2.495 52 V HA 0.440 4.559 4.120 -0.002 0.000 0.298 52 V C -0.127 176.064 176.094 0.161 0.000 1.031 52 V CA -1.111 61.280 62.300 0.152 0.000 0.871 52 V CB 1.383 33.259 31.823 0.087 0.000 0.988 52 V HN 0.279 nan 8.190 nan 0.000 0.432 53 V N 3.754 123.744 119.914 0.126 0.000 2.649 53 V HA 0.670 4.789 4.120 -0.002 0.000 0.292 53 V C 0.390 176.528 176.094 0.074 0.000 1.055 53 V CA 0.280 62.644 62.300 0.106 0.000 1.023 53 V CB 1.439 33.306 31.823 0.073 0.000 0.992 53 V HN 0.964 nan 8.190 nan 0.000 0.480 54 S N 1.936 117.671 115.700 0.058 0.000 2.688 54 S HA 0.793 5.262 4.470 -0.002 0.000 0.275 54 S C -0.749 173.821 174.600 -0.051 0.000 1.175 54 S CA -0.020 58.184 58.200 0.007 0.000 0.818 54 S CB 1.714 64.920 63.200 0.011 0.000 1.157 54 S HN 1.217 nan 8.310 nan 0.000 0.482 55 A N 1.153 123.891 122.820 -0.137 0.000 2.328 55 A HA 0.692 5.011 4.320 -0.002 0.000 0.284 55 A C 1.258 178.639 177.584 -0.337 0.000 1.160 55 A CA 0.186 52.069 52.037 -0.257 0.000 0.818 55 A CB 0.209 18.963 19.000 -0.410 0.000 1.087 55 A HN 1.453 nan 8.150 nan 0.000 0.504 56 A N 1.685 124.256 122.820 -0.415 0.000 2.084 56 A HA -0.188 4.131 4.320 -0.002 0.000 0.221 56 A C 1.639 178.935 177.584 -0.480 0.000 1.161 56 A CA 1.798 53.463 52.037 -0.619 0.000 0.653 56 A CB -0.942 17.244 19.000 -1.357 0.000 0.802 56 A HN 1.070 nan 8.150 nan 0.000 0.457 57 H N -3.039 115.888 119.070 -0.238 0.000 2.547 57 H HA 0.104 4.658 4.556 -0.002 0.000 0.266 57 H C 0.943 176.321 175.328 0.084 0.000 0.988 57 H CA 0.806 56.878 56.048 0.040 0.000 1.147 57 H CB -0.500 29.352 29.762 0.150 0.000 1.365 57 H HN 0.397 nan 8.280 nan 0.000 0.589 58 c N 0.999 119.546 118.600 -0.088 0.000 2.754 58 c HA 0.090 4.659 4.570 -0.002 0.000 0.276 58 c C 0.671 174.817 174.090 0.094 0.000 1.264 58 c CA -0.726 55.646 56.329 0.072 0.000 1.700 58 c CB -2.201 40.352 42.510 0.071 0.000 1.885 58 c HN 0.558 nan 8.230 nan 0.000 0.607 59 Y N 3.252 123.551 120.300 -0.002 0.000 2.811 59 Y HA 0.204 4.753 4.550 -0.001 0.000 0.334 59 Y C 0.357 176.226 175.900 -0.052 0.000 1.247 59 Y CA 0.955 59.054 58.100 -0.001 0.000 1.526 59 Y CB 0.077 38.546 38.460 0.015 0.000 1.284 59 Y HN 0.266 nan 8.280 nan 0.000 0.586 60 K N 3.398 123.082 120.400 -1.194 0.000 2.557 60 K HA 0.170 4.489 4.320 -0.002 0.000 0.261 60 K C 0.567 176.605 176.600 -0.937 0.000 0.932 60 K CA -0.046 55.680 56.287 -0.935 0.000 0.829 60 K CB 1.977 34.112 32.500 -0.609 0.000 1.358 60 K HN 0.676 nan 8.250 nan 0.000 0.430 61 S N 1.498 116.851 115.700 -0.578 0.000 2.359 61 S HA -0.155 4.314 4.470 -0.002 0.000 0.222 61 S C 0.721 175.228 174.600 -0.155 0.000 1.038 61 S CA 0.944 59.001 58.200 -0.237 0.000 1.051 61 S CB -0.168 62.981 63.200 -0.084 0.000 0.944 61 S HN 0.451 nan 8.310 nan 0.000 0.433 62 R N 0.762 121.177 120.500 -0.142 0.000 2.338 62 R HA 0.762 5.101 4.340 -0.002 0.000 0.317 62 R C -0.939 175.322 176.300 -0.064 0.000 0.968 62 R CA -0.211 55.841 56.100 -0.080 0.000 0.849 62 R CB 1.121 31.387 30.300 -0.056 0.000 1.128 62 R HN 0.412 nan 8.270 nan 0.000 0.448 63 I N 1.408 121.964 120.570 -0.023 0.000 2.656 63 I HA 0.290 4.459 4.170 -0.002 0.000 0.292 63 I C -0.813 175.306 176.117 0.003 0.000 1.144 63 I CA -0.796 60.529 61.300 0.041 0.000 1.038 63 I CB 2.599 40.649 38.000 0.083 0.000 1.244 63 I HN 0.411 nan 8.210 nan 0.000 0.420 64 Q N 5.266 125.059 119.800 -0.012 0.000 2.322 64 Q HA 0.580 4.919 4.340 -0.002 0.000 0.265 64 Q C -1.738 174.207 176.000 -0.093 0.000 0.985 64 Q CA -0.616 55.154 55.803 -0.054 0.000 0.849 64 Q CB 2.306 30.994 28.738 -0.082 0.000 1.274 64 Q HN 0.505 nan 8.270 nan 0.000 0.449 65 V N 4.622 124.501 119.914 -0.059 0.000 2.567 65 V HA 0.518 4.637 4.120 -0.002 0.000 0.289 65 V C 0.177 176.259 176.094 -0.019 0.000 1.049 65 V CA -0.241 62.030 62.300 -0.047 0.000 0.969 65 V CB 1.452 33.267 31.823 -0.013 0.000 0.995 65 V HN 0.836 nan 8.190 nan 0.000 0.471 69 G N -0.715 108.164 108.800 0.133 0.000 2.205 69 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.269 69 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.269 69 G C 0.293 175.289 174.900 0.160 0.000 0.977 69 G CA 0.775 45.942 45.100 0.112 0.000 0.652 69 G HN 0.581 nan 8.290 nan 0.000 0.539 70 E N -0.530 119.805 120.200 0.225 0.000 2.415 70 E HA 0.235 4.584 4.350 -0.002 0.000 0.262 70 E C 0.919 177.774 176.600 0.425 0.000 1.038 70 E CA 0.263 56.821 56.400 0.264 0.000 0.921 70 E CB 0.853 30.644 29.700 0.151 0.000 0.950 70 E HN 0.585 nan 8.360 nan 0.000 0.438 71 H N 1.565 120.792 119.070 0.263 0.000 1.955 71 H HA 0.059 4.614 4.556 -0.002 0.000 0.196 71 H C -0.038 175.488 175.328 0.330 0.000 0.891 71 H CA -0.191 56.027 56.048 0.283 0.000 1.001 71 H CB 1.033 30.877 29.762 0.136 0.000 1.195 71 H HN 0.353 nan 8.280 nan 0.000 0.384 72 N N 1.836 120.634 118.700 0.163 0.000 2.414 72 N HA 0.025 4.764 4.740 -0.002 0.000 0.256 72 N C 0.761 176.216 175.510 -0.092 0.000 1.029 72 N CA -0.047 53.023 53.050 0.032 0.000 0.948 72 N CB 1.352 39.871 38.487 0.054 0.000 1.102 72 N HN 0.322 nan 8.380 nan 0.000 0.496 73 I N 4.347 124.727 120.570 -0.318 0.000 2.546 73 I HA -0.115 4.054 4.170 -0.002 0.000 0.255 73 I C 1.543 177.451 176.117 -0.348 0.000 1.163 73 I CA 0.937 61.855 61.300 -0.637 0.000 1.457 73 I CB -0.035 37.218 38.000 -1.245 0.000 1.092 73 I HN 0.548 nan 8.210 nan 0.000 0.434 74 N N -0.226 118.354 118.700 -0.200 0.000 2.335 74 N HA 0.089 4.828 4.740 -0.002 0.000 0.197 74 N C 0.556 176.033 175.510 -0.056 0.000 1.045 74 N CA 0.574 53.552 53.050 -0.120 0.000 0.928 74 N CB -0.334 38.102 38.487 -0.086 0.000 1.118 74 N HN 0.033 nan 8.380 nan 0.000 0.471 75 V N 2.871 122.768 119.914 -0.028 0.000 3.096 75 V HA 0.058 4.177 4.120 -0.002 0.000 0.306 75 V C 1.247 177.353 176.094 0.020 0.000 1.088 75 V CA -0.063 62.237 62.300 0.001 0.000 1.129 75 V CB 0.579 32.408 31.823 0.010 0.000 1.014 75 V HN 0.131 nan 8.190 nan 0.000 0.486 76 L N 2.023 123.263 121.223 0.029 0.000 2.540 76 L HA 0.357 4.696 4.340 -0.002 0.000 0.215 76 L C 1.215 178.101 176.870 0.027 0.000 1.204 76 L CA 0.324 55.184 54.840 0.034 0.000 0.841 76 L CB 0.168 42.236 42.059 0.014 0.000 1.420 76 L HN 1.030 nan 8.230 nan 0.000 0.519 77 E N -2.076 118.132 120.200 0.013 0.000 2.058 77 E HA 0.146 4.495 4.350 -0.002 0.000 0.189 77 E C 0.620 177.219 176.600 -0.001 0.000 0.942 77 E CA 0.523 56.934 56.400 0.018 0.000 1.323 77 E CB 0.460 30.190 29.700 0.049 0.000 3.151 77 E HN 0.807 nan 8.360 nan 0.000 0.878 78 G N 1.883 110.669 108.800 -0.023 0.000 3.826 78 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.194 78 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.194 78 G C -0.559 174.308 174.900 -0.055 0.000 2.087 78 G CA -0.135 44.943 45.100 -0.036 0.000 1.230 78 G HN 0.109 nan 8.290 nan 0.000 0.393 79 N N 2.468 121.148 118.700 -0.034 0.000 2.415 79 N HA 0.435 5.174 4.740 -0.002 0.000 0.250 79 N C 0.860 176.329 175.510 -0.069 0.000 1.127 79 N CA 0.584 53.611 53.050 -0.039 0.000 0.945 79 N CB 1.235 39.721 38.487 -0.001 0.000 1.196 79 N HN 0.617 nan 8.380 nan 0.000 0.499 80 E N 2.118 122.209 120.200 -0.182 0.000 2.062 80 E HA 0.064 4.413 4.350 -0.002 0.000 0.196 80 E C -0.351 176.047 176.600 -0.337 0.000 0.949 80 E CA -0.131 56.010 56.400 -0.432 0.000 0.889 80 E CB -0.355 28.915 29.700 -0.717 0.000 0.928 80 E HN 0.578 nan 8.360 nan 0.000 0.476 81 Q N 0.184 119.800 119.800 -0.307 0.000 2.436 81 Q HA -0.155 4.184 4.340 -0.002 0.000 0.362 81 Q C -1.506 174.576 176.000 0.137 0.000 1.423 81 Q CA -0.274 55.479 55.803 -0.084 0.000 1.014 81 Q CB -1.016 27.720 28.738 -0.003 0.000 1.177 81 Q HN 0.102 nan 8.270 nan 0.000 0.324 82 F N 2.028 121.968 119.950 -0.017 0.000 2.385 82 F HA 0.523 5.049 4.527 -0.001 0.000 0.360 82 F C 0.479 176.265 175.800 -0.024 0.000 1.122 82 F CA -1.143 56.843 58.000 -0.024 0.000 1.090 82 F CB 1.268 40.251 39.000 -0.028 0.000 1.150 82 F HN 0.123 nan 8.300 nan 0.000 0.472 83 V N 1.150 121.158 119.914 0.157 0.000 2.531 83 V HA 0.593 4.712 4.120 -0.002 0.000 0.301 83 V C -0.254 175.852 176.094 0.020 0.000 1.034 83 V CA -1.054 61.285 62.300 0.065 0.000 0.865 83 V CB 1.379 33.222 31.823 0.033 0.000 0.995 83 V HN 0.504 nan 8.190 nan 0.000 0.424 84 N N 2.270 120.973 118.700 0.004 0.000 2.399 84 N HA 0.591 5.330 4.740 -0.002 0.000 0.250 84 N C 0.200 175.683 175.510 -0.046 0.000 1.272 84 N CA 0.327 53.365 53.050 -0.019 0.000 0.928 84 N CB 0.993 39.471 38.487 -0.015 0.000 1.158 84 N HN 1.167 nan 8.380 nan 0.000 0.463 85 A N -0.024 122.766 122.820 -0.050 0.000 2.276 85 A HA 0.585 4.904 4.320 -0.002 0.000 0.300 85 A C 0.841 178.378 177.584 -0.079 0.000 1.235 85 A CA -0.253 51.739 52.037 -0.076 0.000 0.867 85 A CB 0.202 19.172 19.000 -0.051 0.000 1.137 85 A HN 0.715 nan 8.150 nan 0.000 0.527 86 A N 3.024 125.770 122.820 -0.124 0.000 1.943 86 A HA 0.230 4.549 4.320 -0.002 0.000 0.213 86 A C 0.884 178.416 177.584 -0.087 0.000 1.181 86 A CA 0.961 52.935 52.037 -0.105 0.000 0.653 86 A CB 0.071 18.989 19.000 -0.136 0.000 0.833 86 A HN 0.689 nan 8.150 nan 0.000 0.451 87 K N 0.478 120.798 120.400 -0.133 0.000 2.565 87 K HA 0.489 4.808 4.320 -0.002 0.000 0.249 87 K C -1.611 174.981 176.600 -0.014 0.000 0.958 87 K CA -0.469 55.783 56.287 -0.058 0.000 0.806 87 K CB 2.096 34.560 32.500 -0.060 0.000 1.194 87 K HN 0.065 nan 8.250 nan 0.000 0.434 88 I N 4.844 125.471 120.570 0.096 0.000 2.307 88 I HA 0.310 4.479 4.170 -0.002 0.000 0.289 88 I C -0.075 176.179 176.117 0.228 0.000 1.021 88 I CA -0.410 60.999 61.300 0.182 0.000 1.224 88 I CB 0.620 38.796 38.000 0.293 0.000 1.376 88 I HN 0.581 nan 8.210 nan 0.000 0.470 89 I N 6.574 127.291 120.570 0.246 0.000 2.388 89 I HA 0.249 4.417 4.170 -0.002 0.000 0.281 89 I C 0.550 176.848 176.117 0.302 0.000 1.046 89 I CA -0.554 60.907 61.300 0.268 0.000 1.187 89 I CB 0.924 39.104 38.000 0.300 0.000 1.351 89 I HN 0.458 nan 8.210 nan 0.000 0.472 90 K N 3.722 124.242 120.400 0.200 0.000 2.202 90 K HA 0.143 4.462 4.320 -0.002 0.000 0.264 90 K C 0.271 176.987 176.600 0.194 0.000 1.010 90 K CA -0.578 55.785 56.287 0.126 0.000 0.940 90 K CB 0.593 33.087 32.500 -0.010 0.000 0.983 90 K HN 0.399 nan 8.250 nan 0.000 0.475 91 H N 4.965 123.981 119.070 -0.089 0.000 3.004 91 H HA -0.001 4.554 4.556 -0.002 0.000 0.316 91 H C -1.676 173.588 175.328 -0.107 0.000 1.014 91 H CA -1.603 54.213 56.048 -0.388 0.000 1.454 91 H CB 1.040 30.431 29.762 -0.618 0.000 1.472 91 H HN 0.449 nan 8.280 nan 0.000 0.571 92 P HA -0.172 nan 4.420 nan 0.000 0.222 92 P C 0.489 177.891 177.300 0.171 0.000 1.142 92 P CA 1.190 64.412 63.100 0.203 0.000 0.788 92 P CB 0.474 32.288 31.700 0.190 0.000 0.767 93 N N -1.100 117.714 118.700 0.191 0.000 2.535 93 N HA 0.089 4.828 4.740 -0.002 0.000 0.294 93 N C -0.880 174.583 175.510 -0.077 0.000 1.408 93 N CA -0.823 52.219 53.050 -0.013 0.000 0.927 93 N CB -0.509 37.928 38.487 -0.084 0.000 1.276 93 N HN -0.171 nan 8.380 nan 0.000 0.505 94 F N 1.051 120.924 119.950 -0.129 0.000 2.429 94 F HA 0.391 4.916 4.527 -0.003 0.000 0.348 94 F C -0.121 175.629 175.800 -0.083 0.000 1.109 94 F CA -0.965 56.962 58.000 -0.122 0.000 1.232 94 F CB 0.852 39.818 39.000 -0.057 0.000 1.157 94 F HN 0.092 nan 8.300 nan 0.000 0.564 95 D N 4.895 124.792 120.400 -0.838 0.000 2.469 95 D HA 0.223 4.862 4.640 -0.002 0.000 0.251 95 D C 0.846 176.562 176.300 -0.974 0.000 1.173 95 D CA -0.447 53.122 54.000 -0.719 0.000 0.882 95 D CB 0.979 41.579 40.800 -0.334 0.000 1.129 95 D HN 0.689 nan 8.370 nan 0.000 0.549 96 R N 3.015 123.002 120.500 -0.855 0.000 2.193 96 R HA -0.050 4.289 4.340 -0.002 0.000 0.229 96 R C 0.933 177.049 176.300 -0.306 0.000 1.110 96 R CA 1.242 57.023 56.100 -0.533 0.000 0.988 96 R CB 0.269 30.397 30.300 -0.286 0.000 0.871 96 R HN 0.296 nan 8.270 nan 0.000 0.458 97 K N -1.412 118.821 120.400 -0.279 0.000 2.361 97 K HA 0.052 4.371 4.320 -0.002 0.000 0.196 97 K C 0.845 177.308 176.600 -0.228 0.000 1.039 97 K CA 1.223 57.382 56.287 -0.213 0.000 1.001 97 K CB 0.638 33.037 32.500 -0.169 0.000 0.795 97 K HN 0.119 nan 8.250 nan 0.000 0.495 98 T N -0.059 114.353 114.554 -0.237 0.000 2.986 98 T HA 0.236 4.585 4.350 -0.002 0.000 0.264 98 T C 0.425 175.016 174.700 -0.182 0.000 0.964 98 T CA -0.340 61.633 62.100 -0.211 0.000 0.895 98 T CB 0.461 69.251 68.868 -0.131 0.000 1.163 98 T HN 0.070 nan 8.240 nan 0.000 0.517 99 L N 1.311 122.447 121.223 -0.144 0.000 4.040 99 L HA -0.168 4.170 4.340 -0.002 0.000 0.410 99 L C 0.117 177.129 176.870 0.236 0.000 1.187 99 L CA -0.195 54.709 54.840 0.107 0.000 0.956 99 L CB -1.715 40.374 42.059 0.051 0.000 2.022 99 L HN 0.276 nan 8.230 nan 0.000 0.897 100 N N 1.814 120.575 118.700 0.101 0.000 2.530 100 N HA 0.183 4.922 4.740 -0.002 0.000 0.273 100 N C 0.653 176.254 175.510 0.152 0.000 1.173 100 N CA 0.332 53.455 53.050 0.121 0.000 0.967 100 N CB 0.411 38.918 38.487 0.033 0.000 1.109 100 N HN 0.235 nan 8.380 nan 0.000 0.453 101 N N 0.807 119.591 118.700 0.141 0.000 2.756 101 N HA -0.217 4.522 4.740 -0.002 0.000 0.248 101 N C -1.334 174.179 175.510 0.004 0.000 1.062 101 N CA 0.452 53.505 53.050 0.006 0.000 0.696 101 N CB -1.256 37.081 38.487 -0.250 0.000 0.946 101 N HN 0.615 nan 8.380 nan 0.000 0.548 102 D N 1.170 121.596 120.400 0.043 0.000 2.517 102 D HA 0.480 5.119 4.640 -0.002 0.000 0.220 102 D C 0.117 176.287 176.300 -0.216 0.000 1.158 102 D CA -0.004 53.972 54.000 -0.041 0.000 0.992 102 D CB -0.087 40.825 40.800 0.187 0.000 1.058 102 D HN 0.518 nan 8.370 nan 0.000 0.516 103 I N 2.064 122.449 120.570 -0.309 0.000 2.918 103 I HA 0.482 4.651 4.170 -0.002 0.000 0.301 103 I C -1.869 174.192 176.117 -0.093 0.000 1.312 103 I CA -0.918 60.257 61.300 -0.209 0.000 1.007 103 I CB 1.964 39.785 38.000 -0.299 0.000 1.281 103 I HN 0.209 nan 8.210 nan 0.000 0.440 104 M N 6.703 126.337 119.600 0.057 0.000 2.520 104 M HA 0.553 5.032 4.480 -0.002 0.000 0.280 104 M C -2.367 174.075 176.300 0.237 0.000 1.232 104 M CA -0.583 54.820 55.300 0.172 0.000 0.892 104 M CB 2.392 35.035 32.600 0.072 0.000 1.728 104 M HN 0.500 nan 8.290 nan 0.000 0.475 105 L N 4.731 126.133 121.223 0.298 0.000 2.385 105 L HA 0.631 4.970 4.340 -0.002 0.000 0.273 105 L C -1.308 175.775 176.870 0.356 0.000 0.990 105 L CA -0.656 54.381 54.840 0.328 0.000 0.821 105 L CB 2.181 44.386 42.059 0.244 0.000 1.279 105 L HN 0.655 nan 8.230 nan 0.000 0.412 106 I N 3.374 124.098 120.570 0.256 0.000 2.411 106 I HA 0.324 4.493 4.170 -0.002 0.000 0.284 106 I C -0.155 175.771 176.117 -0.318 0.000 1.012 106 I CA -0.603 60.705 61.300 0.013 0.000 1.119 106 I CB 1.746 39.755 38.000 0.015 0.000 1.261 106 I HN 0.513 nan 8.210 nan 0.000 0.448 107 K N 7.210 127.131 120.400 -0.799 0.000 2.276 107 K HA 0.494 4.812 4.320 -0.002 0.000 0.283 107 K C -0.735 175.517 176.600 -0.580 0.000 1.044 107 K CA -0.476 55.032 56.287 -1.299 0.000 0.944 107 K CB 0.892 32.486 32.500 -1.512 0.000 1.012 107 K HN 0.575 nan 8.250 nan 0.000 0.472 108 L N 3.010 123.960 121.223 -0.456 0.000 2.418 108 L HA 0.099 4.438 4.340 -0.002 0.000 0.265 108 L C 1.631 178.387 176.870 -0.190 0.000 1.143 108 L CA -0.431 54.270 54.840 -0.231 0.000 0.809 108 L CB 1.484 43.456 42.059 -0.146 0.000 1.124 108 L HN 0.806 nan 8.230 nan 0.000 0.456 109 S N 0.314 115.944 115.700 -0.115 0.000 2.374 109 S HA -0.114 4.355 4.470 -0.002 0.000 0.227 109 S C 0.585 175.144 174.600 -0.069 0.000 1.037 109 S CA 1.434 59.585 58.200 -0.082 0.000 1.024 109 S CB -0.151 63.020 63.200 -0.048 0.000 0.861 109 S HN 0.831 nan 8.310 nan 0.000 0.456 110 S N 0.006 115.671 115.700 -0.058 0.000 2.588 110 S HA 0.582 5.051 4.470 -0.002 0.000 0.275 110 S C -3.243 171.336 174.600 -0.036 0.000 1.130 110 S CA -1.766 56.411 58.200 -0.039 0.000 0.855 110 S CB 1.674 64.861 63.200 -0.022 0.000 1.116 110 S HN -0.018 nan 8.310 nan 0.000 0.472 111 P HA 0.209 nan 4.420 nan 0.000 0.272 111 P C -0.743 176.559 177.300 0.003 0.000 1.243 111 P CA -0.274 62.824 63.100 -0.004 0.000 0.803 111 P CB 0.364 32.069 31.700 0.009 0.000 0.974 112 V N 0.533 120.457 119.914 0.016 0.000 2.864 112 V HA 0.330 4.449 4.120 -0.002 0.000 0.314 112 V C 0.578 176.687 176.094 0.024 0.000 1.073 112 V CA -0.664 61.649 62.300 0.022 0.000 0.956 112 V CB 2.106 33.949 31.823 0.033 0.000 1.023 112 V HN 0.506 nan 8.190 nan 0.000 0.435 119 A N 0.596 123.453 122.820 0.061 0.000 2.455 119 A HA 0.637 4.956 4.320 -0.002 0.000 0.244 119 A C 0.398 178.066 177.584 0.141 0.000 1.099 119 A CA 0.881 52.972 52.037 0.089 0.000 0.786 119 A CB -0.110 18.943 19.000 0.088 0.000 1.051 119 A HN 1.754 nan 8.150 nan 0.000 0.508 120 T N -2.462 112.180 114.554 0.146 0.000 2.924 120 T HA 0.584 4.933 4.350 -0.002 0.000 0.291 120 T C -0.440 174.341 174.700 0.134 0.000 1.045 120 T CA -0.520 61.669 62.100 0.148 0.000 1.015 120 T CB 1.220 70.142 68.868 0.090 0.000 1.103 120 T HN 1.308 nan 8.240 nan 0.000 0.496 121 V N 0.916 120.847 119.914 0.028 0.000 2.630 121 V HA 0.794 4.913 4.120 -0.002 0.000 0.305 121 V C 0.181 176.214 176.094 -0.101 0.000 1.046 121 V CA -0.792 61.412 62.300 -0.160 0.000 0.934 121 V CB 1.144 32.573 31.823 -0.657 0.000 1.003 121 V HN 1.387 nan 8.190 nan 0.000 0.451 122 A N 6.361 129.124 122.820 -0.095 0.000 2.328 122 A HA 0.613 4.932 4.320 -0.002 0.000 0.284 122 A C -0.207 177.338 177.584 -0.065 0.000 1.160 122 A CA -0.503 51.499 52.037 -0.058 0.000 0.818 122 A CB 0.121 19.099 19.000 -0.037 0.000 1.087 122 A HN 0.912 nan 8.150 nan 0.000 0.504 123 L N 4.035 125.232 121.223 -0.043 0.000 2.456 123 L HA 0.206 4.544 4.340 -0.002 0.000 0.272 123 L C -1.557 175.300 176.870 -0.022 0.000 1.189 123 L CA -1.410 53.413 54.840 -0.029 0.000 0.846 123 L CB 0.563 42.610 42.059 -0.020 0.000 1.111 123 L HN 0.551 nan 8.230 nan 0.000 0.475 124 P HA -0.001 nan 4.420 nan 0.000 0.262 124 P C -0.410 176.889 177.300 -0.001 0.000 1.199 124 P CA -0.173 62.923 63.100 -0.006 0.000 0.763 124 P CB 0.613 32.318 31.700 0.008 0.000 0.790 128 c N 2.443 121.044 118.600 0.001 0.000 2.653 128 c HA 0.679 5.248 4.570 -0.002 0.000 0.421 128 c C 1.488 175.574 174.090 -0.007 0.000 1.334 128 c CA 0.229 56.559 56.329 0.001 0.000 1.885 128 c CB -0.896 41.617 42.510 0.004 0.000 2.645 128 c HN 1.083 nan 8.230 nan 0.000 0.601 129 A N 6.785 129.597 122.820 -0.013 0.000 2.409 129 A HA 0.539 4.858 4.320 -0.002 0.000 0.262 129 A C -1.176 176.395 177.584 -0.021 0.000 1.113 129 A CA -0.694 51.330 52.037 -0.021 0.000 0.790 129 A CB -0.211 18.769 19.000 -0.033 0.000 1.046 129 A HN 0.812 nan 8.150 nan 0.000 0.496 133 G N -0.201 108.572 108.800 -0.044 0.000 2.317 133 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.227 133 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.227 133 G C 0.709 175.583 174.900 -0.043 0.000 1.042 133 G CA 0.740 45.816 45.100 -0.039 0.000 0.623 133 G HN 1.869 nan 8.290 nan 0.000 0.509 134 T N 3.533 118.062 114.554 -0.043 0.000 2.905 134 T HA 0.349 4.698 4.350 -0.002 0.000 0.299 134 T C 0.357 175.024 174.700 -0.055 0.000 1.024 134 T CA 0.532 62.608 62.100 -0.041 0.000 1.151 134 T CB 0.773 69.617 68.868 -0.041 0.000 0.987 134 T HN 0.340 nan 8.240 nan 0.000 0.535 135 Q N 1.911 121.689 119.800 -0.037 0.000 2.261 135 Q HA 0.393 4.732 4.340 -0.002 0.000 0.252 135 Q C -0.389 175.591 176.000 -0.034 0.000 0.915 135 Q CA -0.158 55.625 55.803 -0.033 0.000 0.915 135 Q CB 1.229 29.968 28.738 0.001 0.000 1.204 135 Q HN 0.729 nan 8.270 nan 0.000 0.421 136 c N 1.629 120.200 118.600 -0.049 0.000 3.044 136 c HA 0.615 5.184 4.570 -0.002 0.000 0.315 136 c C -0.601 173.476 174.090 -0.023 0.000 1.320 136 c CA -0.891 55.408 56.329 -0.049 0.000 1.582 136 c CB 1.431 43.878 42.510 -0.105 0.000 2.039 136 c HN 0.770 nan 8.230 nan 0.000 0.466 137 L N 2.101 123.318 121.223 -0.010 0.000 2.298 137 L HA 0.693 5.032 4.340 -0.002 0.000 0.284 137 L C -0.756 176.105 176.870 -0.015 0.000 1.013 137 L CA 0.053 54.900 54.840 0.012 0.000 0.824 137 L CB 0.190 42.280 42.059 0.051 0.000 1.221 137 L HN 0.555 nan 8.230 nan 0.000 0.418 138 I N 4.189 124.740 120.570 -0.033 0.000 2.437 138 I HA 0.654 4.823 4.170 -0.002 0.000 0.298 138 I C -0.071 176.010 176.117 -0.058 0.000 0.984 138 I CA -0.324 60.957 61.300 -0.032 0.000 1.214 138 I CB 1.799 39.795 38.000 -0.006 0.000 1.365 138 I HN 0.765 nan 8.210 nan 0.000 0.469 139 S N 2.999 118.663 115.700 -0.060 0.000 2.550 139 S HA 0.979 5.447 4.470 -0.002 0.000 0.270 139 S C -0.602 173.885 174.600 -0.189 0.000 1.145 139 S CA -0.614 57.488 58.200 -0.164 0.000 0.852 139 S CB 2.295 65.372 63.200 -0.205 0.000 1.119 139 S HN 1.160 nan 8.310 nan 0.000 0.465 140 G N -0.002 108.596 108.800 -0.336 0.000 2.320 140 G HA2 0.410 4.369 3.960 -0.002 0.000 0.296 140 G HA3 0.410 4.369 3.960 -0.002 0.000 0.296 140 G C -1.685 172.980 174.900 -0.393 0.000 1.306 140 G CA -0.760 44.146 45.100 -0.323 0.000 0.836 140 G HN 0.649 nan 8.290 nan 0.000 0.517 141 W N 1.330 122.607 121.300 -0.037 0.000 2.764 141 W HA 0.461 5.121 4.660 -0.000 0.000 0.427 141 W C 0.795 177.319 176.519 0.007 0.000 0.896 141 W CA -0.275 57.006 57.345 -0.107 0.000 2.307 141 W CB 1.026 30.274 29.460 -0.354 0.000 1.192 141 W HN 0.792 nan 8.180 nan 0.000 0.731 142 G N -0.529 108.396 108.800 0.207 0.000 2.528 142 G HA2 0.205 4.164 3.960 -0.002 0.000 0.289 142 G HA3 0.205 4.164 3.960 -0.002 0.000 0.289 142 G C -0.391 174.605 174.900 0.160 0.000 1.192 142 G CA -0.625 44.576 45.100 0.169 0.000 0.921 142 G HN 0.264 nan 8.290 nan 0.000 0.512 143 H N -0.726 118.358 119.070 0.023 0.000 3.193 143 H HA -0.062 4.492 4.556 -0.003 0.000 0.306 143 H C 1.349 176.648 175.328 -0.048 0.000 0.960 143 H CA 0.614 56.614 56.048 -0.080 0.000 1.375 143 H CB 0.705 30.415 29.762 -0.087 0.000 1.321 143 H HN 0.567 nan 8.280 nan 0.000 0.578 144 T N -0.911 113.670 114.554 0.044 0.000 3.018 144 T HA 0.246 4.595 4.350 -0.002 0.000 0.246 144 T C 1.210 175.906 174.700 -0.007 0.000 1.026 144 T CA 0.198 62.307 62.100 0.015 0.000 1.081 144 T CB 0.218 69.088 68.868 0.003 0.000 0.970 144 T HN 0.827 nan 8.240 nan 0.000 0.475 145 L N 0.559 121.754 121.223 -0.046 0.000 3.295 145 L HA 0.158 4.497 4.340 -0.002 0.000 0.686 145 L C 0.923 177.775 176.870 -0.031 0.000 1.088 145 L CA 0.686 55.495 54.840 -0.051 0.000 1.255 145 L CB -3.042 39.000 42.059 -0.028 0.000 1.713 145 L HN 0.644 nan 8.230 nan 0.000 0.868 146 S N -1.164 114.515 115.700 -0.035 0.000 4.198 146 S HA 0.726 5.195 4.470 -0.002 0.000 0.202 146 S C 0.634 175.224 174.600 -0.017 0.000 1.124 146 S CA 1.093 59.282 58.200 -0.018 0.000 1.050 146 S CB 0.826 64.022 63.200 -0.007 0.000 1.401 146 S HN 2.256 nan 8.310 nan 0.000 0.589 147 S N 0.247 115.937 115.700 -0.018 0.000 2.546 147 S HA 0.658 5.127 4.470 -0.002 0.000 0.272 147 S C 0.066 174.661 174.600 -0.010 0.000 1.140 147 S CA -0.168 58.026 58.200 -0.011 0.000 0.920 147 S CB 1.215 64.415 63.200 -0.001 0.000 1.083 147 S HN 1.313 nan 8.310 nan 0.000 0.476 148 G N 1.384 110.179 108.800 -0.008 0.000 2.514 148 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.265 148 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.265 148 G C 0.450 175.346 174.900 -0.008 0.000 1.150 148 G CA 0.048 45.149 45.100 0.001 0.000 0.959 148 G HN 1.220 nan 8.290 nan 0.000 0.556 149 V N 3.046 122.976 119.914 0.026 0.000 3.649 149 V HA 0.164 4.283 4.120 -0.002 0.000 0.275 149 V C 1.161 177.211 176.094 -0.073 0.000 1.281 149 V CA 1.061 63.388 62.300 0.046 0.000 1.143 149 V CB -1.495 30.441 31.823 0.189 0.000 0.892 149 V HN 1.248 nan 8.190 nan 0.000 0.441 150 N N 1.595 120.250 118.700 -0.075 0.000 2.676 150 N HA -0.283 4.456 4.740 -0.002 0.000 0.290 150 N C -0.681 174.662 175.510 -0.278 0.000 1.109 150 N CA 0.643 53.609 53.050 -0.140 0.000 0.779 150 N CB -1.235 37.160 38.487 -0.153 0.000 0.947 150 N HN 0.724 nan 8.380 nan 0.000 0.566 151 H N 0.290 119.378 119.070 0.031 0.000 2.716 151 H HA 0.327 4.882 4.556 -0.001 0.000 0.260 151 H C -2.081 173.288 175.328 0.067 0.000 1.280 151 H CA -1.243 54.857 56.048 0.088 0.000 1.506 151 H CB 1.078 30.888 29.762 0.081 0.000 1.514 151 H HN 0.376 nan 8.280 nan 0.000 0.502 152 P HA -0.090 nan 4.420 nan 0.000 0.261 152 P C -0.067 177.319 177.300 0.143 0.000 1.173 152 P CA 0.202 63.370 63.100 0.114 0.000 0.760 152 P CB 1.493 33.244 31.700 0.084 0.000 0.783 153 D N 1.733 122.183 120.400 0.083 0.000 2.289 153 D HA 0.049 4.688 4.640 -0.002 0.000 0.207 153 D C 0.799 177.141 176.300 0.070 0.000 0.966 153 D CA 0.907 54.931 54.000 0.040 0.000 0.868 153 D CB 0.103 40.911 40.800 0.014 0.000 0.943 153 D HN 0.361 nan 8.370 nan 0.000 0.514 154 L N 1.089 122.343 121.223 0.052 0.000 2.322 154 L HA 0.271 4.609 4.340 -0.002 0.000 0.279 154 L C -0.074 176.741 176.870 -0.092 0.000 1.036 154 L CA -1.270 53.506 54.840 -0.107 0.000 0.807 154 L CB 1.648 43.594 42.059 -0.188 0.000 1.226 154 L HN -0.114 nan 8.230 nan 0.000 0.433 155 L N 3.220 124.273 121.223 -0.284 0.000 2.578 155 L HA -0.006 4.333 4.340 -0.002 0.000 0.279 155 L C 0.059 176.666 176.870 -0.440 0.000 1.227 155 L CA 0.804 55.230 54.840 -0.691 0.000 0.900 155 L CB 0.080 41.740 42.059 -0.665 0.000 1.144 155 L HN 0.511 nan 8.230 nan 0.000 0.496 156 Q N 3.918 123.443 119.800 -0.458 0.000 2.214 156 Q HA 0.445 4.784 4.340 -0.002 0.000 0.251 156 Q C -0.872 174.891 176.000 -0.394 0.000 0.936 156 Q CA -0.347 55.258 55.803 -0.331 0.000 0.894 156 Q CB 1.857 30.461 28.738 -0.223 0.000 1.252 156 Q HN 0.764 nan 8.270 nan 0.000 0.448 157 c N 1.384 119.665 118.600 -0.531 0.000 2.889 157 c HA 0.803 5.372 4.570 -0.002 0.000 0.307 157 c C -1.043 172.667 174.090 -0.632 0.000 1.251 157 c CA -0.593 55.357 56.329 -0.631 0.000 1.593 157 c CB 1.912 43.899 42.510 -0.872 0.000 2.104 157 c HN 0.764 nan 8.230 nan 0.000 0.476 158 L N 2.423 123.473 121.223 -0.288 0.000 2.549 158 L HA 0.541 4.880 4.340 -0.002 0.000 0.259 158 L C -1.852 175.077 176.870 0.098 0.000 0.934 158 L CA 0.111 54.937 54.840 -0.023 0.000 0.865 158 L CB 1.952 44.025 42.059 0.023 0.000 1.352 158 L HN 0.614 nan 8.230 nan 0.000 0.410 159 D N 4.683 125.216 120.400 0.222 0.000 2.414 159 D HA 0.748 5.387 4.640 -0.002 0.000 0.232 159 D C -0.741 175.692 176.300 0.221 0.000 1.070 159 D CA 0.081 54.192 54.000 0.185 0.000 0.839 159 D CB 1.973 42.893 40.800 0.201 0.000 1.079 159 D HN 0.744 nan 8.370 nan 0.000 0.521 160 A N 3.551 126.425 122.820 0.090 0.000 2.515 160 A HA 0.773 5.091 4.320 -0.002 0.000 0.298 160 A C -2.862 174.607 177.584 -0.191 0.000 1.059 160 A CA -1.356 50.638 52.037 -0.072 0.000 0.698 160 A CB 2.568 21.477 19.000 -0.150 0.000 1.289 160 A HN 0.230 nan 8.150 nan 0.000 0.404 161 P HA 0.497 nan 4.420 nan 0.000 0.283 161 P C -0.793 176.372 177.300 -0.225 0.000 1.271 161 P CA -0.491 62.483 63.100 -0.210 0.000 0.841 161 P CB 0.998 32.597 31.700 -0.169 0.000 1.122 162 L N 1.405 122.535 121.223 -0.154 0.000 2.367 162 L HA 0.256 4.594 4.340 -0.002 0.000 0.275 162 L C 0.776 177.585 176.870 -0.102 0.000 1.129 162 L CA -0.508 54.254 54.840 -0.130 0.000 0.839 162 L CB -0.007 41.995 42.059 -0.095 0.000 1.133 162 L HN 0.219 nan 8.230 nan 0.000 0.453 163 L N 4.583 125.757 121.223 -0.083 0.000 2.399 163 L HA 0.389 4.727 4.340 -0.002 0.000 0.266 163 L C -2.059 174.797 176.870 -0.024 0.000 1.114 163 L CA -1.945 52.865 54.840 -0.051 0.000 0.804 163 L CB 0.984 43.024 42.059 -0.031 0.000 1.146 163 L HN 0.332 nan 8.230 nan 0.000 0.451 164 P HA 0.018 nan 4.420 nan 0.000 0.267 164 P C 0.152 177.458 177.300 0.010 0.000 1.205 164 P CA -0.264 62.835 63.100 -0.002 0.000 0.765 164 P CB 0.567 32.267 31.700 0.001 0.000 0.828 165 Q N 2.725 122.533 119.800 0.013 0.000 2.197 165 Q HA -0.280 4.058 4.340 -0.002 0.000 0.211 165 Q C 1.934 177.954 176.000 0.033 0.000 0.993 165 Q CA 2.466 58.284 55.803 0.025 0.000 0.883 165 Q CB -0.761 27.991 28.738 0.023 0.000 0.916 165 Q HN 0.595 nan 8.270 nan 0.000 0.418 166 A N 1.205 124.040 122.820 0.026 0.000 1.883 166 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 166 A C 1.749 179.352 177.584 0.032 0.000 1.186 166 A CA 1.953 54.006 52.037 0.027 0.000 0.624 166 A CB -0.522 18.489 19.000 0.019 0.000 0.822 166 A HN 0.311 nan 8.150 nan 0.000 0.444 167 D N -0.749 119.668 120.400 0.028 0.000 2.117 167 D HA -0.142 4.497 4.640 -0.002 0.000 0.197 167 D C 1.958 178.288 176.300 0.050 0.000 0.987 167 D CA 1.267 55.285 54.000 0.029 0.000 0.829 167 D CB -1.004 39.809 40.800 0.021 0.000 0.961 167 D HN 0.448 nan 8.370 nan 0.000 0.460 168 c N 1.158 119.796 118.600 0.064 0.000 2.388 168 c HA -0.184 4.385 4.570 -0.002 0.000 0.277 168 c C 2.500 176.677 174.090 0.147 0.000 1.210 168 c CA 1.199 57.594 56.329 0.110 0.000 1.743 168 c CB -0.979 41.578 42.510 0.078 0.000 2.047 168 c HN 0.350 nan 8.230 nan 0.000 0.458 169 E N 0.474 120.738 120.200 0.106 0.000 2.065 169 E HA -0.247 4.102 4.350 -0.002 0.000 0.201 169 E C 2.376 179.033 176.600 0.094 0.000 1.016 169 E CA 1.654 58.119 56.400 0.109 0.000 0.818 169 E CB -0.416 29.327 29.700 0.072 0.000 0.749 169 E HN 0.754 nan 8.360 nan 0.000 0.453 170 A N 0.897 123.751 122.820 0.056 0.000 1.978 170 A HA -0.188 4.131 4.320 -0.002 0.000 0.220 170 A C 2.311 179.890 177.584 -0.008 0.000 1.170 170 A CA 1.705 53.757 52.037 0.025 0.000 0.636 170 A CB -0.363 18.645 19.000 0.014 0.000 0.810 170 A HN 0.130 nan 8.150 nan 0.000 0.448 171 S N -1.883 113.809 115.700 -0.014 0.000 2.371 171 S HA -0.025 4.444 4.470 -0.002 0.000 0.224 171 S C 0.054 174.431 174.600 -0.371 0.000 1.029 171 S CA 0.834 58.925 58.200 -0.182 0.000 0.978 171 S CB -0.278 62.839 63.200 -0.139 0.000 0.833 171 S HN 0.627 nan 8.310 nan 0.000 0.466 172 Y N 0.917 121.267 120.300 0.083 0.000 2.658 172 Y HA 0.386 4.935 4.550 -0.002 0.000 0.362 172 Y C -2.900 173.062 175.900 0.103 0.000 1.017 172 Y CA -2.878 55.298 58.100 0.128 0.000 1.134 172 Y CB 0.186 38.791 38.460 0.243 0.000 1.144 172 Y HN 0.023 nan 8.280 nan 0.000 0.655 173 P HA 0.002 nan 4.420 nan 0.000 0.256 173 P C 0.986 178.344 177.300 0.097 0.000 1.173 173 P CA 1.758 64.913 63.100 0.092 0.000 0.768 173 P CB 0.375 32.099 31.700 0.040 0.000 0.758 174 G N 3.263 112.118 108.800 0.091 0.000 2.162 174 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.260 174 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.260 174 G C 0.880 175.831 174.900 0.085 0.000 0.976 174 G CA 0.387 45.529 45.100 0.070 0.000 0.655 174 G HN 0.536 nan 8.290 nan 0.000 0.533 175 K N -0.824 119.669 120.400 0.155 0.000 2.399 175 K HA 0.315 4.633 4.320 -0.002 0.000 0.196 175 K C 0.821 177.576 176.600 0.259 0.000 1.117 175 K CA -0.092 56.305 56.287 0.183 0.000 0.965 175 K CB 0.725 33.383 32.500 0.262 0.000 0.983 175 K HN 0.307 nan 8.250 nan 0.000 0.531 176 I N 3.796 124.512 120.570 0.243 0.000 2.436 176 I HA 0.005 4.173 4.170 -0.002 0.000 0.289 176 I C 1.075 177.271 176.117 0.131 0.000 1.083 176 I CA 0.452 61.867 61.300 0.192 0.000 1.372 176 I CB 0.063 38.154 38.000 0.151 0.000 1.408 176 I HN 0.203 nan 8.210 nan 0.000 0.516 177 T N 1.338 115.968 114.554 0.127 0.000 2.892 177 T HA 0.277 4.626 4.350 -0.002 0.000 0.280 177 T C 0.700 175.445 174.700 0.074 0.000 1.004 177 T CA -0.535 61.618 62.100 0.088 0.000 0.950 177 T CB 1.683 70.603 68.868 0.087 0.000 1.309 177 T HN 0.497 nan 8.240 nan 0.000 0.592 178 D N -0.325 120.108 120.400 0.055 0.000 2.339 178 D HA 0.085 4.724 4.640 -0.002 0.000 0.217 178 D C 0.395 176.730 176.300 0.057 0.000 1.050 178 D CA 0.143 54.169 54.000 0.043 0.000 0.856 178 D CB -0.144 40.667 40.800 0.019 0.000 0.922 178 D HN 0.341 nan 8.370 nan 0.000 0.518 179 N N 0.022 118.777 118.700 0.091 0.000 2.320 179 N HA 0.169 4.908 4.740 -0.002 0.000 0.237 179 N C -0.350 175.266 175.510 0.177 0.000 1.129 179 N CA 0.134 53.283 53.050 0.165 0.000 0.854 179 N CB 0.557 39.180 38.487 0.226 0.000 1.083 179 N HN 0.255 nan 8.380 nan 0.000 0.504 180 M N -0.147 119.523 119.600 0.117 0.000 2.484 180 M HA 0.470 4.949 4.480 -0.002 0.000 0.289 180 M C -1.305 175.025 176.300 0.049 0.000 1.206 180 M CA -0.859 54.488 55.300 0.078 0.000 0.892 180 M CB 3.212 35.850 32.600 0.064 0.000 1.712 180 M HN -0.357 nan 8.290 nan 0.000 0.462 181 V N 0.232 120.170 119.914 0.039 0.000 2.808 181 V HA 0.436 4.554 4.120 -0.002 0.000 0.308 181 V C -0.880 175.252 176.094 0.063 0.000 1.099 181 V CA -0.944 61.377 62.300 0.035 0.000 0.920 181 V CB 1.901 33.737 31.823 0.023 0.000 1.014 181 V HN 1.002 nan 8.190 nan 0.000 0.425 182 c N 3.797 122.421 118.600 0.040 0.000 2.369 182 c HA 0.674 5.243 4.570 -0.002 0.000 0.358 182 c C 0.435 174.555 174.090 0.050 0.000 1.274 182 c CA -0.408 55.969 56.329 0.079 0.000 1.935 182 c CB 0.628 43.176 42.510 0.062 0.000 2.431 182 c HN 0.675 nan 8.230 nan 0.000 0.545 183 V N 4.736 124.717 119.914 0.111 0.000 2.340 183 V HA 0.345 4.464 4.120 -0.002 0.000 0.277 183 V C -0.648 175.424 176.094 -0.037 0.000 1.017 183 V CA -0.223 62.004 62.300 -0.122 0.000 0.820 183 V CB 0.076 31.579 31.823 -0.533 0.000 1.028 183 V HN 0.685 nan 8.190 nan 0.000 0.436 184 F N 3.722 123.706 119.950 0.058 0.000 2.408 184 F HA 0.468 4.994 4.527 -0.002 0.000 0.344 184 F C 1.244 177.071 175.800 0.044 0.000 1.112 184 F CA -0.690 57.336 58.000 0.044 0.000 1.096 184 F CB 1.450 40.473 39.000 0.038 0.000 1.129 184 F HN 0.276 nan 8.300 nan 0.000 0.486 185 L N 1.443 122.770 121.223 0.173 0.000 2.275 185 L HA -0.114 4.225 4.340 -0.002 0.000 0.215 185 L C 1.601 178.543 176.870 0.120 0.000 1.119 185 L CA 1.037 55.945 54.840 0.113 0.000 0.790 185 L CB -0.370 41.732 42.059 0.073 0.000 0.919 185 L HN 0.625 nan 8.230 nan 0.000 0.443 186 E N 0.472 120.767 120.200 0.159 0.000 2.152 186 E HA 0.092 4.441 4.350 -0.002 0.000 0.192 186 E C 0.922 177.576 176.600 0.090 0.000 0.983 186 E CA 0.684 57.147 56.400 0.105 0.000 0.818 186 E CB -0.088 29.663 29.700 0.086 0.000 0.758 186 E HN 0.377 nan 8.360 nan 0.000 0.467 187 G N 1.384 110.269 108.800 0.142 0.000 3.409 187 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.686 187 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.686 187 G C -1.052 173.871 174.900 0.039 0.000 1.017 187 G CA -0.460 44.706 45.100 0.109 0.000 0.854 187 G HN 0.123 nan 8.290 nan 0.000 0.508 188 K N 0.572 120.982 120.400 0.017 0.000 6.252 188 K HA -0.035 4.283 4.320 -0.002 0.000 0.630 188 K C -0.071 176.674 176.600 0.240 0.000 2.448 188 K CA 1.960 58.309 56.287 0.103 0.000 1.821 188 K CB -0.020 32.520 32.500 0.067 0.000 1.885 188 K HN 1.178 nan 8.250 nan 0.000 0.271 189 D N 0.069 120.574 120.400 0.175 0.000 2.807 189 D HA 0.232 4.870 4.640 -0.002 0.000 0.279 189 D C -0.959 175.416 176.300 0.125 0.000 1.247 189 D CA -0.354 53.750 54.000 0.174 0.000 0.749 189 D CB 1.205 42.094 40.800 0.149 0.000 1.264 189 D HN 0.296 nan 8.370 nan 0.000 0.421 190 S N -0.285 115.490 115.700 0.124 0.000 2.626 190 S HA 0.610 5.079 4.470 -0.002 0.000 0.257 190 S C -0.329 174.301 174.600 0.049 0.000 1.288 190 S CA -0.387 57.864 58.200 0.085 0.000 0.980 190 S CB 1.006 64.249 63.200 0.071 0.000 0.975 190 S HN 0.615 nan 8.310 nan 0.000 0.577 191 c N -0.240 118.380 118.600 0.034 0.000 3.259 191 c HA 0.368 4.937 4.570 -0.002 0.000 0.344 191 c C -1.529 172.537 174.090 -0.039 0.000 1.401 191 c CA -0.724 55.615 56.329 0.017 0.000 1.219 191 c CB 0.891 43.438 42.510 0.062 0.000 1.521 191 c HN 0.897 nan 8.230 nan 0.000 0.455 192 Q N 0.903 120.621 119.800 -0.136 0.000 2.348 192 Q HA 0.372 4.711 4.340 -0.002 0.000 0.331 192 Q C 1.146 177.009 176.000 -0.229 0.000 1.099 192 Q CA 2.372 58.030 55.803 -0.242 0.000 1.021 192 Q CB -0.000 28.474 28.738 -0.440 0.000 1.166 192 Q HN 1.666 nan 8.270 nan 0.000 0.393 193 G N 2.208 110.980 108.800 -0.046 0.000 2.234 193 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.235 193 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.235 193 G C 0.506 175.511 174.900 0.175 0.000 0.997 193 G CA 0.183 45.339 45.100 0.094 0.000 0.623 193 G HN 0.655 nan 8.290 nan 0.000 0.514 194 D N 1.089 121.555 120.400 0.110 0.000 2.349 194 D HA 0.186 4.824 4.640 -0.002 0.000 0.215 194 D C 1.307 177.667 176.300 0.100 0.000 1.016 194 D CA 0.651 54.721 54.000 0.115 0.000 0.870 194 D CB 0.143 40.991 40.800 0.080 0.000 0.917 194 D HN 0.361 nan 8.370 nan 0.000 0.524 195 S N -0.510 115.253 115.700 0.104 0.000 2.561 195 S HA 0.242 4.711 4.470 -0.002 0.000 0.294 195 S C 1.571 176.189 174.600 0.031 0.000 1.294 195 S CA 0.872 59.144 58.200 0.120 0.000 1.055 195 S CB 0.872 64.234 63.200 0.270 0.000 0.819 195 S HN 0.486 nan 8.310 nan 0.000 0.503 196 G N 2.250 111.046 108.800 -0.006 0.000 2.234 196 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.260 196 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.260 196 G C 0.453 175.377 174.900 0.040 0.000 0.987 196 G CA 0.021 45.108 45.100 -0.022 0.000 0.625 196 G HN 1.175 nan 8.290 nan 0.000 0.532 197 G N 1.218 110.062 108.800 0.073 0.000 2.491 197 G HA2 0.489 4.448 3.960 -0.002 0.000 0.238 197 G HA3 0.489 4.448 3.960 -0.002 0.000 0.238 197 G C -1.596 173.362 174.900 0.098 0.000 1.277 197 G CA 0.166 45.319 45.100 0.089 0.000 0.851 197 G HN 0.418 nan 8.290 nan 0.000 0.573 198 P HA 0.369 nan 4.420 nan 0.000 0.284 198 P C -0.857 176.459 177.300 0.025 0.000 1.258 198 P CA -0.556 62.578 63.100 0.058 0.000 0.824 198 P CB 2.118 33.864 31.700 0.076 0.000 1.038 199 V N 2.759 122.649 119.914 -0.040 0.000 2.380 199 V HA 0.186 4.305 4.120 -0.002 0.000 0.286 199 V C 0.148 176.182 176.094 -0.100 0.000 1.015 199 V CA -0.636 61.593 62.300 -0.118 0.000 0.834 199 V CB 1.757 33.410 31.823 -0.284 0.000 1.009 199 V HN 0.264 nan 8.190 nan 0.000 0.428 200 V N 3.977 123.852 119.914 -0.065 0.000 2.427 200 V HA 0.473 4.592 4.120 -0.002 0.000 0.286 200 V C -0.119 175.945 176.094 -0.049 0.000 1.034 200 V CA -0.352 61.904 62.300 -0.074 0.000 0.893 200 V CB 1.672 33.459 31.823 -0.062 0.000 0.982 200 V HN 0.948 nan 8.190 nan 0.000 0.452 201 c N 4.381 122.948 118.600 -0.056 0.000 2.364 201 c HA 0.461 5.030 4.570 -0.002 0.000 0.324 201 c C 0.625 174.698 174.090 -0.027 0.000 1.234 201 c CA -1.173 55.132 56.329 -0.040 0.000 1.417 201 c CB 0.447 42.926 42.510 -0.051 0.000 2.101 201 c HN 0.964 nan 8.230 nan 0.000 0.466 202 N N 1.956 120.650 118.700 -0.011 0.000 2.708 202 N HA -0.199 4.539 4.740 -0.002 0.000 0.251 202 N C 1.103 176.609 175.510 -0.006 0.000 1.017 202 N CA 1.966 55.014 53.050 -0.004 0.000 0.742 202 N CB -1.096 37.386 38.487 -0.007 0.000 0.943 202 N HN 1.558 nan 8.380 nan 0.000 0.539 203 G N -1.414 107.382 108.800 -0.006 0.000 2.284 203 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.230 203 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.230 203 G C -0.022 174.845 174.900 -0.056 0.000 1.021 203 G CA 0.592 45.685 45.100 -0.012 0.000 0.619 203 G HN 0.717 nan 8.290 nan 0.000 0.510 210 Q N 3.500 123.263 119.800 -0.062 0.000 2.135 210 Q HA 0.681 5.020 4.340 -0.002 0.000 0.231 210 Q C 0.103 176.078 176.000 -0.041 0.000 0.817 210 Q CA 0.476 56.254 55.803 -0.042 0.000 1.073 210 Q CB 1.879 30.582 28.738 -0.058 0.000 1.176 210 Q HN 0.865 nan 8.270 nan 0.000 0.478 211 G N 0.433 109.216 108.800 -0.028 0.000 2.384 211 G HA2 0.380 4.339 3.960 -0.002 0.000 0.300 211 G HA3 0.380 4.339 3.960 -0.002 0.000 0.300 211 G C -1.607 173.331 174.900 0.063 0.000 1.582 211 G CA -0.759 44.347 45.100 0.010 0.000 0.875 211 G HN 0.050 nan 8.290 nan 0.000 0.628 212 I N 1.316 121.973 120.570 0.146 0.000 2.436 212 I HA 0.309 4.478 4.170 -0.002 0.000 0.289 212 I C 0.477 176.736 176.117 0.236 0.000 1.010 212 I CA -1.184 60.203 61.300 0.145 0.000 1.098 212 I CB 2.110 40.142 38.000 0.054 0.000 1.266 212 I HN 0.284 nan 8.210 nan 0.000 0.434 213 V N 5.466 125.532 119.914 0.252 0.000 2.557 213 V HA -0.051 4.068 4.120 -0.002 0.000 0.301 213 V C 0.798 176.896 176.094 0.007 0.000 1.026 213 V CA 0.863 63.205 62.300 0.069 0.000 1.137 213 V CB 0.838 32.720 31.823 0.098 0.000 0.917 213 V HN 0.975 nan 8.190 nan 0.000 0.484 214 S N 4.876 120.490 115.700 -0.143 0.000 3.414 214 S HA 0.400 4.869 4.470 -0.002 0.000 0.193 214 S C -0.141 174.540 174.600 0.134 0.000 0.825 214 S CA -0.082 58.190 58.200 0.119 0.000 0.837 214 S CB 0.557 63.802 63.200 0.075 0.000 0.940 214 S HN 0.857 nan 8.310 nan 0.000 0.639 215 W N 0.335 121.526 121.300 -0.181 0.000 3.039 215 W HA 0.705 5.364 4.660 -0.002 0.000 0.354 215 W C -0.260 176.117 176.519 -0.237 0.000 1.206 215 W CA -0.540 56.689 57.345 -0.193 0.000 1.134 215 W CB 0.415 29.769 29.460 -0.177 0.000 1.493 215 W HN 0.688 nan 8.180 nan 0.000 0.591 216 G N -0.307 108.632 108.800 0.232 0.000 2.342 216 G HA2 0.415 4.374 3.960 -0.002 0.000 0.297 216 G HA3 0.415 4.374 3.960 -0.002 0.000 0.297 216 G C -2.932 172.207 174.900 0.399 0.000 1.313 216 G CA -0.787 44.392 45.100 0.131 0.000 0.830 216 G HN 0.837 nan 8.290 nan 0.000 0.506 220 c N 0.892 119.463 118.600 -0.048 0.000 2.422 220 c HA 0.764 5.333 4.570 -0.002 0.000 0.301 220 c C 0.008 174.113 174.090 0.026 0.000 1.444 220 c CA -0.219 56.117 56.329 0.012 0.000 1.771 220 c CB -2.662 39.866 42.510 0.029 0.000 2.834 220 c HN 0.517 nan 8.230 nan 0.000 0.545 221 L N -0.208 121.046 121.223 0.053 0.000 3.025 221 L HA 0.254 4.593 4.340 -0.002 0.000 0.240 221 L C -2.857 174.058 176.870 0.074 0.000 0.985 221 L CA -1.093 53.777 54.840 0.050 0.000 1.029 221 L CB 1.695 43.778 42.059 0.040 0.000 1.519 221 L HN -0.117 nan 8.230 nan 0.000 0.422 222 P HA 0.142 nan 4.420 nan 0.000 0.268 222 P C -0.554 176.779 177.300 0.056 0.000 1.205 222 P CA 0.370 63.507 63.100 0.062 0.000 0.771 222 P CB 0.342 32.069 31.700 0.046 0.000 0.858 223 D N 0.864 121.294 120.400 0.049 0.000 2.911 223 D HA -0.170 4.469 4.640 -0.002 0.000 0.227 223 D C -0.436 175.847 176.300 -0.027 0.000 1.164 223 D CA 0.975 54.983 54.000 0.012 0.000 0.782 223 D CB -1.279 39.516 40.800 -0.008 0.000 1.094 223 D HN 0.477 nan 8.370 nan 0.000 0.425 224 N N 0.558 119.282 118.700 0.040 0.000 2.687 224 N HA 0.135 4.874 4.740 -0.002 0.000 0.275 224 N C -2.500 173.137 175.510 0.213 0.000 1.789 224 N CA -0.604 52.489 53.050 0.071 0.000 0.806 224 N CB 1.766 40.354 38.487 0.168 0.000 1.256 224 N HN 0.150 nan 8.380 nan 0.000 0.500 225 P HA 0.078 nan 4.420 nan 0.000 0.271 225 P C 0.576 177.989 177.300 0.189 0.000 1.244 225 P CA 0.056 63.274 63.100 0.195 0.000 0.793 225 P CB 0.987 32.773 31.700 0.144 0.000 0.984 226 G N -0.357 108.509 108.800 0.110 0.000 2.467 226 G HA2 0.411 4.370 3.960 -0.002 0.000 0.257 226 G HA3 0.411 4.370 3.960 -0.002 0.000 0.257 226 G C -0.579 174.109 174.900 -0.354 0.000 1.227 226 G CA -0.460 44.536 45.100 -0.174 0.000 0.835 226 G HN 0.332 nan 8.290 nan 0.000 0.556 227 V N 2.393 121.800 119.914 -0.844 0.000 2.370 227 V HA 0.369 4.488 4.120 -0.002 0.000 0.283 227 V C -0.938 174.654 176.094 -0.835 0.000 1.023 227 V CA -0.594 61.154 62.300 -0.919 0.000 0.857 227 V CB 0.258 30.931 31.823 -1.916 0.000 0.985 227 V HN 0.585 nan 8.190 nan 0.000 0.443 228 Y N 1.125 121.240 120.300 -0.308 0.000 2.429 228 Y HA 0.463 5.012 4.550 -0.002 0.000 0.342 228 Y C 0.924 176.773 175.900 -0.086 0.000 1.004 228 Y CA -1.088 56.915 58.100 -0.161 0.000 1.075 228 Y CB 1.525 39.923 38.460 -0.102 0.000 1.214 228 Y HN 0.516 nan 8.280 nan 0.000 0.455 229 T N 2.881 117.503 114.554 0.113 0.000 2.784 229 T HA 0.017 4.366 4.350 -0.002 0.000 0.291 229 T C 0.163 174.935 174.700 0.120 0.000 0.942 229 T CA -0.384 61.772 62.100 0.093 0.000 1.161 229 T CB -0.144 68.736 68.868 0.020 0.000 0.885 229 T HN 0.397 nan 8.240 nan 0.000 0.534 230 K N 4.002 124.502 120.400 0.168 0.000 2.245 230 K HA 0.107 4.426 4.320 -0.002 0.000 0.281 230 K C 1.013 177.779 176.600 0.276 0.000 1.079 230 K CA -0.313 56.079 56.287 0.175 0.000 1.000 230 K CB -0.063 32.529 32.500 0.152 0.000 1.038 230 K HN 0.409 nan 8.250 nan 0.000 0.430 231 V N 3.721 123.748 119.914 0.188 0.000 2.759 231 V HA -0.285 3.834 4.120 -0.002 0.000 0.256 231 V C 2.266 178.507 176.094 0.246 0.000 1.080 231 V CA 1.537 63.970 62.300 0.222 0.000 1.101 231 V CB -1.098 30.787 31.823 0.102 0.000 0.698 231 V HN 1.000 nan 8.190 nan 0.000 0.477 232 c N 0.174 118.867 118.600 0.154 0.000 2.432 232 c HA -0.017 4.552 4.570 -0.002 0.000 0.282 232 c C 1.910 176.048 174.090 0.080 0.000 1.388 232 c CA 0.343 56.729 56.329 0.095 0.000 1.777 232 c CB -1.532 41.006 42.510 0.048 0.000 1.882 232 c HN 0.590 nan 8.230 nan 0.000 0.520 233 N N -0.387 118.362 118.700 0.082 0.000 2.314 233 N HA 0.127 4.865 4.740 -0.002 0.000 0.200 233 N C 0.037 175.351 175.510 -0.327 0.000 1.135 233 N CA 0.511 53.481 53.050 -0.133 0.000 0.835 233 N CB -0.048 38.291 38.487 -0.247 0.000 0.989 233 N HN 0.748 nan 8.380 nan 0.000 0.478 234 Y N -1.371 119.002 120.300 0.121 0.000 2.563 234 Y HA 0.205 4.755 4.550 -0.001 0.000 0.250 234 Y C 1.845 177.860 175.900 0.191 0.000 1.126 234 Y CA -0.239 57.983 58.100 0.202 0.000 1.231 234 Y CB 0.229 38.846 38.460 0.262 0.000 1.288 234 Y HN -0.225 nan 8.280 nan 0.000 0.537 235 V N 0.547 120.587 119.914 0.211 0.000 2.317 235 V HA -0.361 3.758 4.120 -0.002 0.000 0.251 235 V C 1.702 177.842 176.094 0.077 0.000 1.065 235 V CA 2.453 64.821 62.300 0.114 0.000 1.049 235 V CB -0.241 31.617 31.823 0.058 0.000 0.651 235 V HN 0.429 nan 8.190 nan 0.000 0.450 236 D N -1.810 118.643 120.400 0.089 0.000 2.183 236 D HA -0.182 4.457 4.640 -0.002 0.000 0.203 236 D C 1.766 178.111 176.300 0.076 0.000 0.969 236 D CA 1.302 55.336 54.000 0.057 0.000 0.842 236 D CB -0.172 40.659 40.800 0.052 0.000 0.957 236 D HN 0.712 nan 8.370 nan 0.000 0.484 237 W N 1.859 123.153 121.300 -0.010 0.000 2.409 237 W HA -0.012 4.647 4.660 -0.002 0.000 0.299 237 W C 1.997 178.460 176.519 -0.093 0.000 1.203 237 W CA 0.744 58.062 57.345 -0.044 0.000 1.298 237 W CB -0.348 29.099 29.460 -0.022 0.000 1.127 237 W HN -0.183 nan 8.180 nan 0.000 0.528 238 I N 0.660 121.139 120.570 -0.152 0.000 2.090 238 I HA -0.382 3.786 4.170 -0.002 0.000 0.236 238 I C 2.572 178.421 176.117 -0.446 0.000 1.064 238 I CA 1.885 62.949 61.300 -0.393 0.000 1.324 238 I CB -1.031 36.906 38.000 -0.106 0.000 1.044 238 I HN 0.023 nan 8.210 nan 0.000 0.399 239 Q N 0.208 119.852 119.800 -0.259 0.000 2.135 239 Q HA -0.291 4.048 4.340 -0.002 0.000 0.204 239 Q C 1.783 177.613 176.000 -0.283 0.000 0.981 239 Q CA 2.108 57.765 55.803 -0.243 0.000 0.856 239 Q CB -0.268 28.389 28.738 -0.136 0.000 0.902 239 Q HN 0.503 nan 8.270 nan 0.000 0.425 240 D N -0.321 119.912 120.400 -0.278 0.000 2.097 240 D HA -0.120 4.519 4.640 -0.002 0.000 0.197 240 D C 1.652 177.732 176.300 -0.366 0.000 0.984 240 D CA 1.712 55.559 54.000 -0.255 0.000 0.826 240 D CB 0.046 40.742 40.800 -0.174 0.000 0.973 240 D HN 0.070 nan 8.370 nan 0.000 0.460 241 T N 0.244 114.442 114.554 -0.593 0.000 2.746 241 T HA -0.079 4.270 4.350 -0.002 0.000 0.267 241 T C 2.106 176.389 174.700 -0.696 0.000 1.039 241 T CA 0.981 62.685 62.100 -0.661 0.000 1.142 241 T CB -0.260 67.987 68.868 -1.034 0.000 0.866 241 T HN 0.201 nan 8.240 nan 0.000 0.444 242 I N 1.518 121.561 120.570 -0.878 0.000 2.163 242 I HA -0.164 4.005 4.170 -0.002 0.000 0.243 242 I C 2.634 178.441 176.117 -0.517 0.000 1.085 242 I CA 1.211 61.860 61.300 -1.085 0.000 1.347 242 I CB -0.445 36.990 38.000 -0.941 0.000 1.044 242 I HN 0.176 nan 8.210 nan 0.000 0.408 243 A N 0.172 122.785 122.820 -0.345 0.000 2.261 243 A HA 0.348 4.667 4.320 -0.002 0.000 0.208 243 A C 1.781 179.290 177.584 -0.125 0.000 1.223 243 A CA 1.082 53.011 52.037 -0.181 0.000 0.833 243 A CB -0.532 18.380 19.000 -0.147 0.000 0.830 243 A HN 0.462 nan 8.150 nan 0.000 0.483 244 A N -1.083 121.650 122.820 -0.145 0.000 2.456 244 A HA 0.335 4.654 4.320 -0.002 0.000 0.237 244 A C 0.554 178.139 177.584 0.002 0.000 1.217 244 A CA -0.270 51.724 52.037 -0.073 0.000 0.962 244 A CB 0.360 19.300 19.000 -0.100 0.000 1.079 244 A HN 0.433 nan 8.150 nan 0.000 0.536 245 N N 0.000 118.740 118.700 0.067 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 245 N CA 0.000 53.175 53.050 0.209 0.000 0.885 245 N CB 0.000 38.711 38.487 0.373 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667