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 3fp6_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQX DATA SEQUENCE VRLGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL 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 0.000 176.126 176.117 0.016 0.000 1.063 16 I CA 0.000 61.304 61.300 0.007 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 17 V N 4.353 124.293 119.914 0.044 0.000 2.439 17 V HA 0.665 4.785 4.120 0.001 0.000 0.282 17 V C 1.219 177.340 176.094 0.045 0.000 1.039 17 V CA 0.623 62.950 62.300 0.045 0.000 0.913 17 V CB 1.253 33.111 31.823 0.059 0.000 0.983 17 V HN 1.132 nan 8.190 nan 0.000 0.460 18 G N 3.539 112.358 108.800 0.032 0.000 2.153 18 G HA2 -0.158 3.802 3.960 0.001 0.000 0.252 18 G HA3 -0.158 3.802 3.960 0.001 0.000 0.252 18 G C 0.494 175.422 174.900 0.048 0.000 0.994 18 G CA 0.272 45.389 45.100 0.029 0.000 0.698 18 G HN 1.283 nan 8.290 nan 0.000 0.521 19 G N -0.696 108.124 108.800 0.033 0.000 2.641 19 G HA2 0.861 4.821 3.960 0.001 0.000 0.239 19 G HA3 0.861 4.821 3.960 0.001 0.000 0.239 19 G C -0.314 174.639 174.900 0.088 0.000 1.402 19 G CA -0.383 44.727 45.100 0.017 0.000 1.046 19 G HN 1.317 nan 8.290 nan 0.000 0.565 20 Y N -3.334 116.957 120.300 -0.015 0.000 2.615 20 Y HA 0.665 5.215 4.550 -0.000 0.000 0.341 20 Y C -0.227 175.656 175.900 -0.027 0.000 1.089 20 Y CA -1.358 56.732 58.100 -0.016 0.000 1.049 20 Y CB 0.658 39.111 38.460 -0.011 0.000 1.296 20 Y HN 0.403 nan 8.280 nan 0.000 0.470 21 T N 2.560 117.186 114.554 0.119 0.000 2.799 21 T HA 0.198 4.549 4.350 0.001 0.000 0.296 21 T C -0.083 174.693 174.700 0.127 0.000 0.947 21 T CA -0.255 61.872 62.100 0.045 0.000 1.141 21 T CB -0.510 68.405 68.868 0.079 0.000 0.891 21 T HN 0.758 nan 8.240 nan 0.000 0.533 22 c N 4.011 122.611 118.600 -0.000 0.000 2.679 22 c HA 0.182 4.753 4.570 0.001 0.000 0.417 22 c C 1.121 175.287 174.090 0.127 0.000 1.302 22 c CA -0.692 55.667 56.329 0.050 0.000 1.973 22 c CB -0.412 42.052 42.510 -0.077 0.000 2.715 22 c HN 0.780 nan 8.230 nan 0.000 0.628 23 Q N 1.699 121.546 119.800 0.079 0.000 2.361 23 Q HA 0.072 4.412 4.340 0.001 0.000 0.276 23 Q C 0.201 176.117 176.000 -0.140 0.000 1.022 23 Q CA 0.535 56.336 55.803 -0.005 0.000 0.898 23 Q CB 0.338 29.074 28.738 -0.002 0.000 1.246 23 Q HN 0.732 nan 8.270 nan 0.000 0.410 24 E N 2.842 122.838 120.200 -0.341 0.000 2.708 24 E HA -0.224 4.127 4.350 0.001 0.000 0.260 24 E C -0.468 175.962 176.600 -0.284 0.000 0.937 24 E CA 0.932 56.953 56.400 -0.631 0.000 0.953 24 E CB -0.046 29.337 29.700 -0.528 0.000 0.915 24 E HN 0.853 nan 8.360 nan 0.000 0.487 25 N N 1.857 120.429 118.700 -0.213 0.000 2.701 25 N HA -0.320 4.421 4.740 0.001 0.000 0.252 25 N C 0.195 175.647 175.510 -0.097 0.000 1.002 25 N CA 0.910 53.898 53.050 -0.104 0.000 0.758 25 N CB -1.351 37.096 38.487 -0.066 0.000 0.937 25 N HN 0.385 nan 8.380 nan 0.000 0.538 26 S N -2.580 113.058 115.700 -0.103 0.000 2.548 26 S HA 0.225 4.696 4.470 0.001 0.000 0.215 26 S C 0.452 174.982 174.600 -0.117 0.000 0.976 26 S CA 0.055 58.211 58.200 -0.074 0.000 0.908 26 S CB 0.617 63.795 63.200 -0.036 0.000 0.781 26 S HN 0.219 nan 8.310 nan 0.000 0.519 27 V N 3.300 123.078 119.914 -0.227 0.000 2.405 27 V HA 0.343 4.463 4.120 0.001 0.000 0.253 27 V C -1.815 173.951 176.094 -0.546 0.000 0.963 27 V CA -1.443 60.543 62.300 -0.523 0.000 1.003 27 V CB 0.959 32.468 31.823 -0.523 0.000 1.251 27 V HN 0.202 nan 8.190 nan 0.000 0.520 28 P HA -0.152 nan 4.420 nan 0.000 0.225 28 P C 1.030 178.276 177.300 -0.090 0.000 1.148 28 P CA 1.250 64.265 63.100 -0.143 0.000 0.779 28 P CB 0.076 31.762 31.700 -0.023 0.000 0.780 29 Y N -1.177 119.133 120.300 0.017 0.000 2.500 29 Y HA 0.344 4.894 4.550 0.000 0.000 0.270 29 Y C 1.245 177.164 175.900 0.033 0.000 1.134 29 Y CA -1.007 57.107 58.100 0.023 0.000 1.293 29 Y CB -1.364 37.106 38.460 0.018 0.000 1.063 29 Y HN -0.136 nan 8.280 nan 0.000 0.534 30 Q N 2.794 122.461 119.800 -0.223 0.000 2.297 30 Q HA 0.418 4.758 4.340 0.001 0.000 0.267 30 Q C -0.472 175.587 176.000 0.097 0.000 1.006 30 Q CA -0.397 55.373 55.803 -0.055 0.000 0.896 30 Q CB 1.163 29.764 28.738 -0.228 0.000 1.186 30 Q HN 0.348 nan 8.270 nan 0.000 0.392 31 V N 0.860 120.871 119.914 0.162 0.000 2.960 31 V HA 0.836 4.957 4.120 0.001 0.000 0.315 31 V C -0.676 175.552 176.094 0.224 0.000 1.087 31 V CA -0.745 61.646 62.300 0.152 0.000 0.982 31 V CB 2.009 33.867 31.823 0.058 0.000 1.039 31 V HN 0.733 nan 8.190 nan 0.000 0.437 32 S N 2.606 118.353 115.700 0.078 0.000 2.454 32 S HA 0.710 5.181 4.470 0.001 0.000 0.306 32 S C -0.699 173.823 174.600 -0.129 0.000 1.100 32 S CA -0.742 57.469 58.200 0.019 0.000 1.087 32 S CB 0.640 63.686 63.200 -0.256 0.000 1.019 32 S HN 0.784 nan 8.310 nan 0.000 0.480 33 L N 5.221 126.257 121.223 -0.312 0.000 2.275 33 L HA 0.544 4.884 4.340 0.001 0.000 0.288 33 L C 0.541 177.096 176.870 -0.524 0.000 1.046 33 L CA -0.659 53.895 54.840 -0.476 0.000 0.805 33 L CB 1.024 42.608 42.059 -0.792 0.000 1.193 33 L HN 0.677 nan 8.230 nan 0.000 0.426 38 G N 1.061 109.759 108.800 -0.171 0.000 3.134 38 G HA2 -0.041 3.919 3.960 0.001 0.000 0.195 38 G HA3 -0.041 3.919 3.960 0.001 0.000 0.195 38 G C -0.457 174.477 174.900 0.056 0.000 1.054 38 G CA 0.342 45.397 45.100 -0.074 0.000 0.828 38 G HN 0.947 nan 8.290 nan 0.000 0.462 39 Y N -0.753 119.596 120.300 0.081 0.000 2.670 39 Y HA 0.799 5.350 4.550 0.001 0.000 0.334 39 Y C -0.330 175.660 175.900 0.149 0.000 1.185 39 Y CA -1.587 56.569 58.100 0.095 0.000 1.053 39 Y CB 0.239 38.748 38.460 0.081 0.000 1.298 39 Y HN 0.362 nan 8.280 nan 0.000 0.459 40 H N 1.658 120.872 119.070 0.240 0.000 2.929 40 H HA 0.270 4.827 4.556 0.001 0.000 0.317 40 H C -0.171 175.338 175.328 0.302 0.000 1.031 40 H CA 0.292 56.396 56.048 0.093 0.000 1.466 40 H CB 0.505 30.233 29.762 -0.057 0.000 1.482 40 H HN 0.680 nan 8.280 nan 0.000 0.561 41 F N 1.130 120.753 119.950 -0.545 0.000 2.876 41 F HA 0.440 4.967 4.527 0.000 0.000 0.344 41 F C -0.582 175.024 175.800 -0.323 0.000 1.029 41 F CA -0.675 57.169 58.000 -0.261 0.000 1.154 41 F CB 0.045 38.961 39.000 -0.140 0.000 1.040 41 F HN 0.493 nan 8.300 nan 0.000 0.576 42 c N 0.399 118.304 118.600 -1.159 0.000 3.306 42 c HA 0.779 5.349 4.570 0.001 0.000 0.335 42 c C 0.534 174.377 174.090 -0.412 0.000 1.382 42 c CA -0.461 55.489 56.329 -0.631 0.000 1.254 42 c CB 1.204 43.336 42.510 -0.631 0.000 1.555 42 c HN 0.704 nan 8.230 nan 0.000 0.463 43 G N -0.289 108.463 108.800 -0.079 0.000 2.705 43 G HA2 0.861 4.821 3.960 0.001 0.000 0.299 43 G HA3 0.861 4.821 3.960 0.001 0.000 0.299 43 G C -0.409 174.495 174.900 0.006 0.000 1.315 43 G CA 0.110 45.263 45.100 0.089 0.000 1.045 43 G HN 1.466 nan 8.290 nan 0.000 0.517 44 G N -1.787 107.055 108.800 0.070 0.000 2.559 44 G HA2 0.529 4.489 3.960 0.001 0.000 0.291 44 G HA3 0.529 4.489 3.960 0.001 0.000 0.291 44 G C -1.412 173.558 174.900 0.116 0.000 1.424 44 G CA -0.291 44.846 45.100 0.061 0.000 0.786 44 G HN 0.888 nan 8.290 nan 0.000 0.485 45 S N -0.643 115.131 115.700 0.124 0.000 2.532 45 S HA 0.530 5.001 4.470 0.001 0.000 0.299 45 S C -0.830 173.857 174.600 0.146 0.000 1.105 45 S CA -0.504 57.801 58.200 0.175 0.000 1.018 45 S CB 1.745 65.037 63.200 0.154 0.000 1.021 45 S HN 0.758 nan 8.310 nan 0.000 0.483 46 L N 4.911 126.235 121.223 0.167 0.000 2.313 46 L HA 0.442 4.782 4.340 0.001 0.000 0.282 46 L C 0.624 177.565 176.870 0.118 0.000 1.092 46 L CA 0.211 55.133 54.840 0.135 0.000 0.831 46 L CB 0.070 42.204 42.059 0.125 0.000 1.159 46 L HN 0.821 nan 8.230 nan 0.000 0.442 47 I N 1.134 121.771 120.570 0.112 0.000 3.854 47 I HA 0.405 4.575 4.170 0.001 0.000 0.312 47 I C -0.085 176.076 176.117 0.074 0.000 1.273 47 I CA -0.148 61.195 61.300 0.072 0.000 1.298 47 I CB -0.010 38.020 38.000 0.049 0.000 1.071 47 I HN 0.679 nan 8.210 nan 0.000 0.428 48 N N 0.226 118.997 118.700 0.119 0.000 3.046 48 N HA 0.048 4.789 4.740 0.001 0.000 0.243 48 N C -0.192 175.397 175.510 0.131 0.000 1.452 48 N CA -0.156 52.964 53.050 0.116 0.000 0.882 48 N CB 0.440 38.994 38.487 0.112 0.000 1.425 48 N HN 0.004 nan 8.380 nan 0.000 0.517 49 D N -0.987 119.474 120.400 0.102 0.000 2.411 49 D HA -0.160 4.480 4.640 0.001 0.000 0.226 49 D C 0.298 176.633 176.300 0.058 0.000 0.988 49 D CA 1.349 55.393 54.000 0.073 0.000 0.938 49 D CB -0.028 40.803 40.800 0.052 0.000 0.883 49 D HN 0.704 nan 8.370 nan 0.000 0.525 50 Q N -2.001 117.860 119.800 0.101 0.000 2.113 50 Q HA 0.197 4.538 4.340 0.001 0.000 0.225 50 Q C -0.761 175.121 176.000 -0.197 0.000 0.786 50 Q CA -0.305 55.472 55.803 -0.042 0.000 0.989 50 Q CB 0.847 29.556 28.738 -0.048 0.000 1.174 50 Q HN 0.204 nan 8.270 nan 0.000 0.470 51 W N 0.396 121.693 121.300 -0.006 0.000 2.915 51 W HA 0.586 5.246 4.660 0.000 0.000 0.337 51 W C -0.806 175.714 176.519 0.002 0.000 1.102 51 W CA -0.626 56.713 57.345 -0.010 0.000 1.224 51 W CB 1.485 30.929 29.460 -0.027 0.000 1.416 51 W HN -0.344 nan 8.180 nan 0.000 0.503 52 V N 3.295 123.358 119.914 0.249 0.000 2.680 52 V HA 0.595 4.716 4.120 0.001 0.000 0.309 52 V C -0.962 175.240 176.094 0.180 0.000 1.052 52 V CA -1.180 61.218 62.300 0.163 0.000 0.908 52 V CB 1.978 33.851 31.823 0.083 0.000 1.001 52 V HN 0.319 nan 8.190 nan 0.000 0.431 53 V N 3.846 123.843 119.914 0.138 0.000 2.513 53 V HA 0.870 4.990 4.120 0.001 0.000 0.299 53 V C -0.077 176.068 176.094 0.085 0.000 1.035 53 V CA 0.456 62.832 62.300 0.126 0.000 0.889 53 V CB 1.980 33.872 31.823 0.115 0.000 0.988 53 V HN 1.043 nan 8.190 nan 0.000 0.440 54 S N 4.317 120.055 115.700 0.063 0.000 2.973 54 S HA 0.888 5.358 4.470 0.001 0.000 0.317 54 S C -0.512 174.066 174.600 -0.038 0.000 1.196 54 S CA 0.022 58.226 58.200 0.007 0.000 0.894 54 S CB 1.603 64.789 63.200 -0.023 0.000 1.292 54 S HN 1.453 nan 8.310 nan 0.000 0.614 55 A N 0.513 123.262 122.820 -0.117 0.000 2.310 55 A HA 0.756 5.077 4.320 0.001 0.000 0.299 55 A C 1.116 178.528 177.584 -0.286 0.000 1.147 55 A CA 0.150 52.066 52.037 -0.202 0.000 0.818 55 A CB 0.488 19.312 19.000 -0.295 0.000 1.096 55 A HN 1.310 nan 8.150 nan 0.000 0.495 56 A N 1.026 123.589 122.820 -0.428 0.000 1.972 56 A HA -0.141 4.180 4.320 0.001 0.000 0.219 56 A C 1.707 178.989 177.584 -0.503 0.000 1.169 56 A CA 1.713 53.359 52.037 -0.651 0.000 0.635 56 A CB -0.945 17.186 19.000 -1.449 0.000 0.810 56 A HN 1.071 nan 8.150 nan 0.000 0.446 57 H N -2.234 116.626 119.070 -0.351 0.000 2.563 57 H HA 0.018 4.575 4.556 0.001 0.000 0.272 57 H C 1.090 176.485 175.328 0.112 0.000 1.005 57 H CA 1.112 57.175 56.048 0.024 0.000 1.171 57 H CB -0.646 29.224 29.762 0.180 0.000 1.351 57 H HN 0.386 nan 8.280 nan 0.000 0.602 58 c N 1.285 119.769 118.600 -0.194 0.000 2.673 58 c HA 0.088 4.659 4.570 0.001 0.000 0.274 58 c C 0.732 174.931 174.090 0.181 0.000 1.276 58 c CA -0.721 55.629 56.329 0.034 0.000 1.701 58 c CB -2.355 40.106 42.510 -0.082 0.000 1.836 58 c HN 0.555 nan 8.230 nan 0.000 0.596 59 Y N 3.016 123.331 120.300 0.025 0.000 2.610 59 Y HA 0.286 4.837 4.550 0.001 0.000 0.332 59 Y C 0.313 176.215 175.900 0.004 0.000 1.201 59 Y CA 0.823 58.941 58.100 0.030 0.000 1.465 59 Y CB 0.132 38.601 38.460 0.015 0.000 1.283 59 Y HN 0.224 nan 8.280 nan 0.000 0.563 60 K N 3.206 122.964 120.400 -1.070 0.000 2.527 60 K HA 0.163 4.484 4.320 0.001 0.000 0.260 60 K C 0.490 176.470 176.600 -1.033 0.000 0.937 60 K CA -0.075 55.664 56.287 -0.914 0.000 0.826 60 K CB 2.087 34.228 32.500 -0.598 0.000 1.359 60 K HN 0.682 nan 8.250 nan 0.000 0.434 61 S N 1.450 116.768 115.700 -0.638 0.000 2.419 61 S HA -0.095 4.375 4.470 0.001 0.000 0.233 61 S C 0.563 175.051 174.600 -0.187 0.000 1.016 61 S CA 0.671 58.703 58.200 -0.278 0.000 0.974 61 S CB -0.030 63.128 63.200 -0.070 0.000 0.786 61 S HN 0.501 nan 8.310 nan 0.000 0.492 62 R N 0.207 120.582 120.500 -0.207 0.000 2.513 62 R HA 0.717 5.057 4.340 0.001 0.000 0.301 62 R C -1.393 174.832 176.300 -0.124 0.000 0.968 62 R CA -0.370 55.651 56.100 -0.131 0.000 0.872 62 R CB 1.686 31.923 30.300 -0.105 0.000 1.177 62 R HN 0.275 nan 8.270 nan 0.000 0.444 63 I N 1.916 122.447 120.570 -0.064 0.000 2.607 63 I HA 0.255 4.425 4.170 0.001 0.000 0.290 63 I C -0.361 175.756 176.117 0.000 0.000 1.129 63 I CA -0.713 60.589 61.300 0.003 0.000 1.042 63 I CB 2.536 40.557 38.000 0.034 0.000 1.242 63 I HN 0.510 nan 8.210 nan 0.000 0.421 67 R N 4.084 124.489 120.500 -0.159 0.000 2.310 67 R HA 0.790 5.130 4.340 0.001 0.000 0.324 67 R C -1.334 174.827 176.300 -0.233 0.000 0.955 67 R CA -0.615 55.293 56.100 -0.320 0.000 0.830 67 R CB 1.688 31.739 30.300 -0.415 0.000 1.154 67 R HN 0.504 nan 8.270 nan 0.000 0.458 68 L N 0.460 121.548 121.223 -0.225 0.000 2.334 68 L HA 0.576 4.916 4.340 0.001 0.000 0.270 68 L C 1.315 178.117 176.870 -0.113 0.000 1.018 68 L CA -0.178 54.597 54.840 -0.108 0.000 0.811 68 L CB 1.557 43.581 42.059 -0.060 0.000 1.271 68 L HN 0.827 nan 8.230 nan 0.000 0.443 69 G N -0.431 108.349 108.800 -0.033 0.000 2.160 69 G HA2 -0.203 3.758 3.960 0.001 0.000 0.251 69 G HA3 -0.203 3.758 3.960 0.001 0.000 0.251 69 G C 0.142 175.051 174.900 0.015 0.000 1.008 69 G CA -0.226 44.866 45.100 -0.014 0.000 0.724 69 G HN 0.497 nan 8.290 nan 0.000 0.514 70 E N -1.065 119.169 120.200 0.058 0.000 2.301 70 E HA 0.500 4.851 4.350 0.001 0.000 0.275 70 E C 0.782 177.605 176.600 0.371 0.000 1.030 70 E CA -0.380 56.092 56.400 0.120 0.000 0.852 70 E CB 1.563 31.234 29.700 -0.048 0.000 1.060 70 E HN 0.475 nan 8.360 nan 0.000 0.401 71 H N 1.637 120.833 119.070 0.210 0.000 2.027 71 H HA 0.125 4.682 4.556 0.001 0.000 0.209 71 H C -0.113 175.407 175.328 0.320 0.000 0.903 71 H CA 0.188 56.378 56.048 0.237 0.000 1.078 71 H CB 0.539 30.361 29.762 0.101 0.000 1.248 71 H HN 0.298 nan 8.280 nan 0.000 0.432 72 N N 1.687 120.442 118.700 0.092 0.000 2.485 72 N HA 0.080 4.821 4.740 0.001 0.000 0.243 72 N C 1.011 176.480 175.510 -0.067 0.000 0.987 72 N CA -0.100 52.949 53.050 -0.002 0.000 0.940 72 N CB 0.493 38.987 38.487 0.012 0.000 1.122 72 N HN 0.602 nan 8.380 nan 0.000 0.509 73 I N 0.175 120.602 120.570 -0.239 0.000 3.001 73 I HA 0.039 4.210 4.170 0.001 0.000 0.268 73 I C 0.368 176.371 176.117 -0.189 0.000 1.267 73 I CA 0.672 61.728 61.300 -0.405 0.000 1.472 73 I CB -0.055 37.440 38.000 -0.842 0.000 1.089 73 I HN 0.180 nan 8.210 nan 0.000 0.468 74 N N 0.874 119.512 118.700 -0.103 0.000 2.203 74 N HA 0.272 5.012 4.740 0.001 0.000 0.207 74 N C -0.433 175.074 175.510 -0.006 0.000 1.130 74 N CA 0.246 53.272 53.050 -0.041 0.000 0.861 74 N CB 1.803 40.272 38.487 -0.030 0.000 1.005 74 N HN 0.185 nan 8.380 nan 0.000 0.507 75 V N 1.567 121.483 119.914 0.002 0.000 2.686 75 V HA 0.264 4.384 4.120 0.001 0.000 0.306 75 V C -0.566 175.558 176.094 0.050 0.000 1.065 75 V CA -1.021 61.295 62.300 0.027 0.000 0.894 75 V CB 2.861 34.702 31.823 0.031 0.000 1.004 75 V HN -0.063 nan 8.190 nan 0.000 0.424 76 L N 4.102 125.363 121.223 0.063 0.000 2.407 76 L HA 0.354 4.695 4.340 0.001 0.000 0.282 76 L C 1.078 177.992 176.870 0.074 0.000 1.110 76 L CA 0.879 55.775 54.840 0.092 0.000 0.863 76 L CB 0.331 42.438 42.059 0.079 0.000 1.207 76 L HN 0.760 nan 8.230 nan 0.000 0.454 77 E N 3.367 123.615 120.200 0.079 0.000 2.190 77 E HA 0.232 4.583 4.350 0.001 0.000 0.191 77 E C 1.290 177.927 176.600 0.061 0.000 0.978 77 E CA 0.641 57.082 56.400 0.068 0.000 0.839 77 E CB 0.138 29.886 29.700 0.079 0.000 0.787 77 E HN 0.970 nan 8.360 nan 0.000 0.473 78 G N 0.691 109.534 108.800 0.071 0.000 2.192 78 G HA2 -0.170 3.790 3.960 0.001 0.000 0.193 78 G HA3 -0.170 3.790 3.960 0.001 0.000 0.193 78 G C 0.575 175.507 174.900 0.054 0.000 0.999 78 G CA 0.067 45.204 45.100 0.062 0.000 0.659 78 G HN 0.128 nan 8.290 nan 0.000 0.503 79 N N 0.410 119.139 118.700 0.048 0.000 2.171 79 N HA 0.161 4.902 4.740 0.001 0.000 0.212 79 N C 0.199 175.716 175.510 0.012 0.000 1.184 79 N CA 0.227 53.295 53.050 0.030 0.000 0.888 79 N CB 0.745 39.244 38.487 0.020 0.000 1.038 79 N HN 0.560 nan 8.380 nan 0.000 0.517 80 E N 1.107 121.312 120.200 0.009 0.000 2.390 80 E HA 0.197 4.547 4.350 0.001 0.000 0.261 80 E C -0.173 176.388 176.600 -0.065 0.000 1.076 80 E CA 0.309 56.645 56.400 -0.108 0.000 0.905 80 E CB 0.877 30.421 29.700 -0.259 0.000 0.984 80 E HN 0.033 nan 8.360 nan 0.000 0.427 81 Q N 1.505 121.185 119.800 -0.201 0.000 2.310 81 Q HA 0.389 4.729 4.340 0.001 0.000 0.270 81 Q C -1.306 174.578 176.000 -0.193 0.000 1.025 81 Q CA -0.558 55.212 55.803 -0.055 0.000 0.772 81 Q CB 1.270 29.993 28.738 -0.024 0.000 1.253 81 Q HN 0.405 nan 8.270 nan 0.000 0.450 82 F N 1.791 121.730 119.950 -0.018 0.000 2.388 82 F HA 0.513 5.040 4.527 0.001 0.000 0.358 82 F C -0.188 175.595 175.800 -0.029 0.000 1.122 82 F CA -0.838 57.147 58.000 -0.026 0.000 1.056 82 F CB 1.273 40.256 39.000 -0.028 0.000 1.155 82 F HN 0.125 nan 8.300 nan 0.000 0.461 83 V N 3.097 123.068 119.914 0.095 0.000 2.686 83 V HA 0.387 4.507 4.120 0.001 0.000 0.306 83 V C -0.420 175.682 176.094 0.013 0.000 1.065 83 V CA -1.134 61.190 62.300 0.040 0.000 0.894 83 V CB 1.925 33.747 31.823 -0.001 0.000 1.004 83 V HN 0.557 nan 8.190 nan 0.000 0.424 84 N N 2.167 120.867 118.700 0.000 0.000 2.503 84 N HA 0.547 5.288 4.740 0.001 0.000 0.267 84 N C 0.118 175.599 175.510 -0.049 0.000 1.214 84 N CA -0.142 52.897 53.050 -0.018 0.000 0.959 84 N CB 1.515 39.990 38.487 -0.019 0.000 1.142 84 N HN 0.946 nan 8.380 nan 0.000 0.455 85 A N 0.670 123.459 122.820 -0.052 0.000 2.404 85 A HA 0.502 4.823 4.320 0.001 0.000 0.273 85 A C 0.975 178.511 177.584 -0.081 0.000 1.144 85 A CA -0.150 51.841 52.037 -0.076 0.000 0.806 85 A CB -0.016 18.952 19.000 -0.054 0.000 1.080 85 A HN 0.745 nan 8.150 nan 0.000 0.509 86 A N 3.259 126.006 122.820 -0.122 0.000 1.943 86 A HA 0.220 4.540 4.320 0.001 0.000 0.213 86 A C 0.950 178.479 177.584 -0.092 0.000 1.181 86 A CA 0.949 52.921 52.037 -0.107 0.000 0.653 86 A CB 0.102 19.020 19.000 -0.137 0.000 0.833 86 A HN 0.703 nan 8.150 nan 0.000 0.451 87 K N -0.462 119.859 120.400 -0.132 0.000 2.468 87 K HA 0.679 5.000 4.320 0.001 0.000 0.252 87 K C -1.758 174.830 176.600 -0.020 0.000 0.932 87 K CA -0.264 55.983 56.287 -0.067 0.000 0.794 87 K CB 2.349 34.796 32.500 -0.089 0.000 1.241 87 K HN 0.173 nan 8.250 nan 0.000 0.428 88 I N 4.291 124.911 120.570 0.083 0.000 2.439 88 I HA 0.389 4.560 4.170 0.001 0.000 0.283 88 I C -0.800 175.442 176.117 0.209 0.000 1.023 88 I CA -0.627 60.769 61.300 0.159 0.000 1.100 88 I CB 1.271 39.397 38.000 0.209 0.000 1.238 88 I HN 0.416 nan 8.210 nan 0.000 0.445 89 I N 6.581 127.292 120.570 0.234 0.000 2.420 89 I HA 0.341 4.511 4.170 0.001 0.000 0.282 89 I C -0.058 176.244 176.117 0.309 0.000 1.019 89 I CA -0.678 60.772 61.300 0.250 0.000 1.130 89 I CB 1.154 39.312 38.000 0.263 0.000 1.262 89 I HN 0.454 nan 8.210 nan 0.000 0.454 90 K N 3.684 124.208 120.400 0.207 0.000 2.126 90 K HA 0.265 4.585 4.320 0.001 0.000 0.257 90 K C 0.156 176.858 176.600 0.169 0.000 1.007 90 K CA -0.763 55.607 56.287 0.140 0.000 0.928 90 K CB 0.777 33.276 32.500 -0.000 0.000 1.013 90 K HN 0.486 nan 8.250 nan 0.000 0.473 91 H N 3.904 122.881 119.070 -0.156 0.000 2.886 91 H HA -0.001 4.556 4.556 0.001 0.000 0.329 91 H C -1.635 173.600 175.328 -0.156 0.000 1.044 91 H CA -1.289 54.449 56.048 -0.517 0.000 1.456 91 H CB 1.106 30.399 29.762 -0.782 0.000 1.464 91 H HN 0.380 nan 8.280 nan 0.000 0.573 92 P HA -0.130 nan 4.420 nan 0.000 0.221 92 P C 0.016 177.344 177.300 0.047 0.000 1.145 92 P CA 1.350 64.390 63.100 -0.100 0.000 0.795 92 P CB 0.283 31.902 31.700 -0.135 0.000 0.775 93 N N -1.470 117.377 118.700 0.246 0.000 2.251 93 N HA 0.080 4.821 4.740 0.001 0.000 0.217 93 N C -0.064 175.558 175.510 0.186 0.000 1.124 93 N CA -0.598 52.585 53.050 0.222 0.000 0.843 93 N CB -0.220 38.404 38.487 0.229 0.000 1.024 93 N HN 0.027 nan 8.380 nan 0.000 0.501 94 F N 2.561 122.545 119.950 0.057 0.000 2.578 94 F HA 0.035 4.562 4.527 0.000 0.000 0.376 94 F C 0.311 176.098 175.800 -0.022 0.000 1.085 94 F CA -0.527 57.463 58.000 -0.016 0.000 1.260 94 F CB 0.393 39.383 39.000 -0.015 0.000 1.095 94 F HN -0.005 nan 8.300 nan 0.000 0.573 95 D N 6.861 126.821 120.400 -0.733 0.000 2.414 95 D HA 0.150 4.790 4.640 0.001 0.000 0.232 95 D C 0.806 176.423 176.300 -1.138 0.000 1.070 95 D CA -0.529 53.047 54.000 -0.706 0.000 0.839 95 D CB 0.979 41.573 40.800 -0.344 0.000 1.079 95 D HN 0.801 nan 8.370 nan 0.000 0.521 96 R N 1.665 121.547 120.500 -1.030 0.000 2.339 96 R HA -0.044 4.296 4.340 0.001 0.000 0.199 96 R C 1.356 177.450 176.300 -0.343 0.000 1.018 96 R CA 0.264 55.955 56.100 -0.683 0.000 1.036 96 R CB 0.024 30.162 30.300 -0.270 0.000 0.899 96 R HN 0.127 nan 8.270 nan 0.000 0.473 97 K N 0.889 121.087 120.400 -0.337 0.000 2.306 97 K HA 0.008 4.329 4.320 0.001 0.000 0.200 97 K C 1.988 178.415 176.600 -0.289 0.000 1.083 97 K CA 1.103 57.240 56.287 -0.250 0.000 0.959 97 K CB -0.269 32.119 32.500 -0.186 0.000 0.994 97 K HN 0.492 nan 8.250 nan 0.000 0.492 98 T N -0.788 113.593 114.554 -0.289 0.000 3.054 98 T HA 0.208 4.559 4.350 0.001 0.000 0.259 98 T C 1.230 175.721 174.700 -0.348 0.000 1.092 98 T CA 0.857 62.789 62.100 -0.280 0.000 1.121 98 T CB -0.513 68.250 68.868 -0.175 0.000 0.912 98 T HN 0.430 nan 8.240 nan 0.000 0.489 99 L N -0.350 120.683 121.223 -0.317 0.000 4.560 99 L HA -0.160 4.180 4.340 0.001 0.000 0.415 99 L C 0.128 177.028 176.870 0.050 0.000 1.123 99 L CA 0.152 54.902 54.840 -0.149 0.000 0.991 99 L CB -2.659 39.178 42.059 -0.369 0.000 2.127 99 L HN 0.369 nan 8.230 nan 0.000 0.765 100 N N 1.730 120.417 118.700 -0.023 0.000 2.513 100 N HA 0.201 4.942 4.740 0.001 0.000 0.268 100 N C 0.614 176.185 175.510 0.101 0.000 1.180 100 N CA 1.025 54.104 53.050 0.048 0.000 0.948 100 N CB 0.235 38.718 38.487 -0.006 0.000 1.083 100 N HN 0.291 nan 8.380 nan 0.000 0.455 101 N N 0.346 119.096 118.700 0.082 0.000 2.783 101 N HA -0.211 4.529 4.740 0.001 0.000 0.247 101 N C -1.540 173.946 175.510 -0.040 0.000 1.089 101 N CA 0.426 53.412 53.050 -0.106 0.000 0.690 101 N CB -0.992 37.336 38.487 -0.266 0.000 0.991 101 N HN 0.585 nan 8.380 nan 0.000 0.552 102 D N 1.265 121.700 120.400 0.059 0.000 2.608 102 D HA 0.357 4.998 4.640 0.001 0.000 0.224 102 D C -0.424 175.746 176.300 -0.217 0.000 1.123 102 D CA 0.219 54.216 54.000 -0.006 0.000 1.030 102 D CB 0.001 40.943 40.800 0.237 0.000 1.093 102 D HN 0.472 nan 8.370 nan 0.000 0.497 103 I N 1.772 122.130 120.570 -0.354 0.000 2.827 103 I HA 0.450 4.620 4.170 0.001 0.000 0.298 103 I C -1.731 174.307 176.117 -0.131 0.000 1.235 103 I CA -0.911 60.225 61.300 -0.274 0.000 1.021 103 I CB 1.835 39.556 38.000 -0.465 0.000 1.259 103 I HN 0.117 nan 8.210 nan 0.000 0.427 104 M N 7.381 127.005 119.600 0.040 0.000 2.470 104 M HA 0.540 5.021 4.480 0.001 0.000 0.285 104 M C -2.275 174.174 176.300 0.249 0.000 1.213 104 M CA -0.594 54.809 55.300 0.173 0.000 0.901 104 M CB 2.289 34.923 32.600 0.056 0.000 1.718 104 M HN 0.510 nan 8.290 nan 0.000 0.469 105 L N 4.627 126.041 121.223 0.319 0.000 2.334 105 L HA 0.657 4.997 4.340 0.001 0.000 0.276 105 L C -1.146 175.911 176.870 0.310 0.000 1.014 105 L CA -0.735 54.293 54.840 0.314 0.000 0.815 105 L CB 2.172 44.386 42.059 0.259 0.000 1.268 105 L HN 0.670 nan 8.230 nan 0.000 0.428 106 I N 3.031 123.759 120.570 0.264 0.000 2.447 106 I HA 0.311 4.481 4.170 0.001 0.000 0.287 106 I C -0.376 175.616 176.117 -0.209 0.000 1.023 106 I CA -0.581 60.750 61.300 0.052 0.000 1.083 106 I CB 2.000 40.013 38.000 0.021 0.000 1.245 106 I HN 0.490 nan 8.210 nan 0.000 0.434 107 K N 7.283 127.316 120.400 -0.612 0.000 2.211 107 K HA 0.545 4.866 4.320 0.001 0.000 0.275 107 K C -0.809 175.458 176.600 -0.554 0.000 1.024 107 K CA -0.563 55.025 56.287 -1.166 0.000 0.887 107 K CB 0.974 32.566 32.500 -1.513 0.000 1.084 107 K HN 0.556 nan 8.250 nan 0.000 0.463 108 L N 3.286 124.238 121.223 -0.452 0.000 2.417 108 L HA 0.051 4.392 4.340 0.001 0.000 0.268 108 L C 1.736 178.483 176.870 -0.205 0.000 1.158 108 L CA -0.302 54.395 54.840 -0.239 0.000 0.819 108 L CB 1.320 43.284 42.059 -0.158 0.000 1.112 108 L HN 0.855 nan 8.230 nan 0.000 0.458 109 S N 0.028 115.650 115.700 -0.130 0.000 2.442 109 S HA -0.064 4.406 4.470 0.001 0.000 0.236 109 S C 0.624 175.178 174.600 -0.077 0.000 1.007 109 S CA 0.480 58.622 58.200 -0.097 0.000 0.965 109 S CB -0.269 62.894 63.200 -0.063 0.000 0.773 109 S HN 0.760 nan 8.310 nan 0.000 0.504 110 S N -0.141 115.516 115.700 -0.071 0.000 2.537 110 S HA 0.649 5.119 4.470 0.001 0.000 0.270 110 S C -3.582 170.992 174.600 -0.044 0.000 1.142 110 S CA -1.639 56.533 58.200 -0.047 0.000 0.870 110 S CB 1.255 64.441 63.200 -0.024 0.000 1.112 110 S HN -0.011 nan 8.310 nan 0.000 0.466 111 P HA 0.247 nan 4.420 nan 0.000 0.268 111 P C 0.077 177.375 177.300 -0.002 0.000 1.204 111 P CA -0.453 62.639 63.100 -0.012 0.000 0.768 111 P CB 0.423 32.125 31.700 0.003 0.000 0.842 112 V N 0.914 120.830 119.914 0.003 0.000 2.953 112 V HA 0.381 4.501 4.120 0.001 0.000 0.304 112 V C 0.170 176.274 176.094 0.016 0.000 1.073 112 V CA -0.626 61.679 62.300 0.009 0.000 1.064 112 V CB 0.829 32.657 31.823 0.008 0.000 1.047 112 V HN 0.165 nan 8.190 nan 0.000 0.478 113 K N 3.918 124.328 120.400 0.016 0.000 2.285 113 K HA 0.537 4.857 4.320 0.001 0.000 0.286 113 K C -0.304 176.308 176.600 0.020 0.000 1.072 113 K CA -0.349 55.949 56.287 0.018 0.000 0.913 113 K CB 0.510 33.020 32.500 0.018 0.000 1.067 113 K HN 0.649 nan 8.250 nan 0.000 0.479 114 L N 3.979 125.216 121.223 0.023 0.000 2.331 114 L HA 0.369 4.709 4.340 0.001 0.000 0.278 114 L C 0.531 177.415 176.870 0.022 0.000 1.106 114 L CA -0.172 54.684 54.840 0.026 0.000 0.824 114 L CB 0.351 42.428 42.059 0.031 0.000 1.142 114 L HN 0.892 nan 8.230 nan 0.000 0.443 115 N N 1.537 120.250 118.700 0.021 0.000 3.344 115 N HA 0.401 5.141 4.740 0.001 0.000 0.296 115 N C 0.130 175.650 175.510 0.017 0.000 1.571 115 N CA -0.275 52.785 53.050 0.017 0.000 0.844 115 N CB 0.783 39.278 38.487 0.013 0.000 1.718 115 N HN 0.295 nan 8.380 nan 0.000 0.589 116 A N -0.695 122.132 122.820 0.011 0.000 2.070 116 A HA -0.035 4.285 4.320 0.001 0.000 0.220 116 A C 1.573 179.157 177.584 0.001 0.000 1.159 116 A CA 1.025 53.066 52.037 0.008 0.000 0.656 116 A CB -0.626 18.375 19.000 0.002 0.000 0.800 116 A HN 0.578 nan 8.150 nan 0.000 0.453 117 R N -1.588 118.911 120.500 -0.000 0.000 2.308 117 R HA 0.246 4.587 4.340 0.001 0.000 0.202 117 R C -0.746 175.552 176.300 -0.003 0.000 0.898 117 R CA 0.239 56.334 56.100 -0.008 0.000 1.046 117 R CB 0.697 30.992 30.300 -0.007 0.000 1.026 117 R HN 0.232 nan 8.270 nan 0.000 0.512 118 V N 1.362 121.282 119.914 0.009 0.000 2.398 118 V HA 0.614 4.734 4.120 0.001 0.000 0.282 118 V C -0.697 175.420 176.094 0.039 0.000 1.014 118 V CA -0.731 61.580 62.300 0.019 0.000 0.838 118 V CB 1.271 33.101 31.823 0.013 0.000 1.018 118 V HN 0.229 nan 8.190 nan 0.000 0.432 119 A N 3.128 125.986 122.820 0.064 0.000 2.527 119 A HA 0.967 5.287 4.320 0.001 0.000 0.293 119 A C 0.004 177.668 177.584 0.134 0.000 1.117 119 A CA -0.368 51.722 52.037 0.088 0.000 0.723 119 A CB 1.960 21.013 19.000 0.090 0.000 1.313 119 A HN 0.776 nan 8.150 nan 0.000 0.411 120 T N -1.572 113.047 114.554 0.108 0.000 2.899 120 T HA 0.586 4.936 4.350 0.001 0.000 0.284 120 T C -0.239 174.504 174.700 0.072 0.000 1.004 120 T CA -0.502 61.657 62.100 0.099 0.000 1.043 120 T CB 1.299 70.204 68.868 0.061 0.000 1.013 120 T HN 1.588 nan 8.240 nan 0.000 0.518 121 V N 1.198 121.109 119.914 -0.006 0.000 2.555 121 V HA 0.736 4.856 4.120 0.001 0.000 0.302 121 V C 0.249 176.272 176.094 -0.118 0.000 1.038 121 V CA -0.837 61.356 62.300 -0.178 0.000 0.887 121 V CB 1.050 32.525 31.823 -0.580 0.000 0.991 121 V HN 1.410 nan 8.190 nan 0.000 0.434 122 A N 6.574 129.327 122.820 -0.112 0.000 2.407 122 A HA 0.592 4.913 4.320 0.001 0.000 0.248 122 A C -0.096 177.444 177.584 -0.073 0.000 1.082 122 A CA -0.281 51.713 52.037 -0.071 0.000 0.785 122 A CB 0.120 19.086 19.000 -0.056 0.000 1.020 122 A HN 0.915 nan 8.150 nan 0.000 0.489 123 L N 2.018 123.215 121.223 -0.043 0.000 2.466 123 L HA 0.280 4.621 4.340 0.001 0.000 0.257 123 L C -1.972 174.883 176.870 -0.024 0.000 1.189 123 L CA -1.840 52.984 54.840 -0.026 0.000 0.813 123 L CB 0.549 42.603 42.059 -0.009 0.000 1.118 123 L HN 0.442 nan 8.230 nan 0.000 0.471 124 P HA 0.058 nan 4.420 nan 0.000 0.268 124 P C -0.780 176.513 177.300 -0.012 0.000 1.205 124 P CA 0.075 63.166 63.100 -0.014 0.000 0.771 124 P CB 0.713 32.413 31.700 -0.001 0.000 0.858 128 c N 2.453 121.043 118.600 -0.018 0.000 2.632 128 c HA 0.750 5.320 4.570 0.001 0.000 0.415 128 c C 1.375 175.451 174.090 -0.022 0.000 1.332 128 c CA 0.263 56.580 56.329 -0.019 0.000 1.874 128 c CB -0.780 41.717 42.510 -0.021 0.000 2.596 128 c HN 1.024 nan 8.230 nan 0.000 0.590 129 A N 6.905 129.709 122.820 -0.026 0.000 2.401 129 A HA 0.624 4.945 4.320 0.001 0.000 0.259 129 A C -1.344 176.221 177.584 -0.032 0.000 1.103 129 A CA -0.720 51.299 52.037 -0.031 0.000 0.789 129 A CB -0.079 18.897 19.000 -0.039 0.000 1.035 129 A HN 0.798 nan 8.150 nan 0.000 0.491 133 G N 0.443 109.213 108.800 -0.050 0.000 2.232 133 G HA2 -0.076 3.885 3.960 0.001 0.000 0.226 133 G HA3 -0.076 3.885 3.960 0.001 0.000 0.226 133 G C 0.482 175.356 174.900 -0.044 0.000 0.996 133 G CA 0.508 45.583 45.100 -0.042 0.000 0.626 133 G HN 1.712 nan 8.290 nan 0.000 0.509 134 T N 1.736 116.260 114.554 -0.050 0.000 2.853 134 T HA 0.429 4.779 4.350 0.001 0.000 0.298 134 T C 0.356 175.019 174.700 -0.061 0.000 0.978 134 T CA 0.569 62.640 62.100 -0.048 0.000 1.152 134 T CB 1.501 70.339 68.868 -0.051 0.000 0.914 134 T HN 0.497 nan 8.240 nan 0.000 0.539 135 Q N 1.988 121.763 119.800 -0.042 0.000 2.288 135 Q HA 0.413 4.753 4.340 0.001 0.000 0.254 135 Q C -0.954 175.020 176.000 -0.043 0.000 0.932 135 Q CA -0.141 55.639 55.803 -0.038 0.000 0.902 135 Q CB 0.328 29.062 28.738 -0.006 0.000 1.203 135 Q HN 0.823 nan 8.270 nan 0.000 0.415 136 c N 2.535 121.100 118.600 -0.058 0.000 3.213 136 c HA 0.705 5.275 4.570 0.001 0.000 0.319 136 c C -1.247 172.824 174.090 -0.032 0.000 1.386 136 c CA -1.045 55.247 56.329 -0.061 0.000 1.494 136 c CB 1.234 43.671 42.510 -0.121 0.000 1.905 136 c HN 0.856 nan 8.230 nan 0.000 0.456 137 L N 1.922 123.134 121.223 -0.017 0.000 2.325 137 L HA 0.730 5.070 4.340 0.001 0.000 0.281 137 L C -0.886 175.975 176.870 -0.014 0.000 1.004 137 L CA -0.071 54.776 54.840 0.012 0.000 0.823 137 L CB 0.486 42.582 42.059 0.061 0.000 1.236 137 L HN 0.584 nan 8.230 nan 0.000 0.415 138 I N 4.103 124.649 120.570 -0.041 0.000 2.460 138 I HA 0.671 4.841 4.170 0.001 0.000 0.298 138 I C -0.173 175.903 176.117 -0.069 0.000 0.989 138 I CA -0.360 60.916 61.300 -0.040 0.000 1.173 138 I CB 1.912 39.891 38.000 -0.035 0.000 1.338 138 I HN 0.753 nan 8.210 nan 0.000 0.456 139 S N 3.129 118.790 115.700 -0.065 0.000 2.579 139 S HA 1.000 5.470 4.470 0.001 0.000 0.272 139 S C -0.559 173.931 174.600 -0.183 0.000 1.141 139 S CA -0.681 57.412 58.200 -0.179 0.000 0.843 139 S CB 2.430 65.484 63.200 -0.242 0.000 1.122 139 S HN 1.161 nan 8.310 nan 0.000 0.468 140 G N -0.308 108.289 108.800 -0.338 0.000 2.316 140 G HA2 0.376 4.336 3.960 0.001 0.000 0.296 140 G HA3 0.376 4.336 3.960 0.001 0.000 0.296 140 G C -1.485 173.187 174.900 -0.381 0.000 1.399 140 G CA -0.809 44.119 45.100 -0.287 0.000 0.833 140 G HN 0.651 nan 8.290 nan 0.000 0.565 141 W N 1.300 122.532 121.300 -0.114 0.000 3.015 141 W HA 0.411 5.072 4.660 0.001 0.000 0.429 141 W C 1.025 177.493 176.519 -0.085 0.000 0.976 141 W CA -0.148 57.068 57.345 -0.215 0.000 2.086 141 W CB 0.899 30.026 29.460 -0.556 0.000 1.125 141 W HN 0.810 nan 8.180 nan 0.000 0.721 142 G N 1.160 110.065 108.800 0.176 0.000 2.621 142 G HA2 -0.062 3.898 3.960 0.001 0.000 0.271 142 G HA3 -0.062 3.898 3.960 0.001 0.000 0.271 142 G C 0.071 175.040 174.900 0.115 0.000 1.236 142 G CA -0.429 44.778 45.100 0.178 0.000 0.958 142 G HN -0.033 nan 8.290 nan 0.000 0.512 143 N N -0.739 118.029 118.700 0.112 0.000 2.356 143 N HA -0.040 4.701 4.740 0.001 0.000 0.252 143 N C 1.552 177.099 175.510 0.062 0.000 1.241 143 N CA 0.814 53.913 53.050 0.082 0.000 0.861 143 N CB 0.909 39.446 38.487 0.083 0.000 1.075 143 N HN 0.486 nan 8.380 nan 0.000 0.461 144 T N 0.632 115.214 114.554 0.047 0.000 3.086 144 T HA 0.258 4.608 4.350 0.001 0.000 0.250 144 T C 0.708 175.430 174.700 0.036 0.000 1.074 144 T CA -0.038 62.082 62.100 0.034 0.000 0.988 144 T CB -0.177 68.704 68.868 0.021 0.000 0.988 144 T HN 0.286 nan 8.240 nan 0.000 0.530 145 L N 0.971 122.219 121.223 0.042 0.000 2.346 145 L HA 0.535 4.875 4.340 0.001 0.000 0.274 145 L C 1.423 178.321 176.870 0.047 0.000 1.007 145 L CA -0.796 54.068 54.840 0.040 0.000 0.818 145 L CB 1.985 44.065 42.059 0.035 0.000 1.284 145 L HN 0.039 nan 8.230 nan 0.000 0.424 146 S N 0.556 116.283 115.700 0.045 0.000 2.414 146 S HA -0.022 4.448 4.470 0.001 0.000 0.227 146 S C 0.758 175.387 174.600 0.048 0.000 1.022 146 S CA 0.592 58.823 58.200 0.052 0.000 0.958 146 S CB 0.190 63.419 63.200 0.049 0.000 0.797 146 S HN 0.586 nan 8.310 nan 0.000 0.493 147 S N -0.178 115.546 115.700 0.039 0.000 2.552 147 S HA 0.627 5.097 4.470 0.001 0.000 0.314 147 S C -0.018 174.601 174.600 0.032 0.000 1.099 147 S CA 0.190 58.411 58.200 0.035 0.000 1.070 147 S CB 0.552 63.770 63.200 0.029 0.000 0.998 147 S HN 1.086 nan 8.310 nan 0.000 0.474 148 G N 2.109 110.929 108.800 0.032 0.000 2.587 148 G HA2 0.017 3.977 3.960 0.001 0.000 0.212 148 G HA3 0.017 3.977 3.960 0.001 0.000 0.212 148 G C -0.942 173.978 174.900 0.033 0.000 1.327 148 G CA -0.272 44.845 45.100 0.028 0.000 0.898 148 G HN 1.709 nan 8.290 nan 0.000 0.551 149 V N 0.904 120.835 119.914 0.030 0.000 2.932 149 V HA 0.822 4.942 4.120 0.001 0.000 0.307 149 V C -0.877 175.236 176.094 0.031 0.000 1.147 149 V CA -0.083 62.238 62.300 0.034 0.000 0.951 149 V CB 1.943 33.786 31.823 0.034 0.000 1.031 149 V HN 1.483 nan 8.190 nan 0.000 0.426 150 N N 4.367 123.088 118.700 0.036 0.000 2.599 150 N HA 0.245 4.985 4.740 0.001 0.000 0.283 150 N C -1.421 174.115 175.510 0.043 0.000 1.160 150 N CA -0.431 52.639 53.050 0.033 0.000 0.869 150 N CB 1.758 40.263 38.487 0.028 0.000 1.448 150 N HN 0.694 nan 8.380 nan 0.000 0.535 151 E N 3.799 124.026 120.200 0.044 0.000 2.105 151 E HA 0.300 4.651 4.350 0.001 0.000 0.285 151 E C -2.039 174.592 176.600 0.052 0.000 1.055 151 E CA -1.453 54.983 56.400 0.060 0.000 0.843 151 E CB 1.430 31.166 29.700 0.059 0.000 1.067 151 E HN 0.485 nan 8.360 nan 0.000 0.398 152 P HA 0.159 nan 4.420 nan 0.000 0.278 152 P C -0.084 177.271 177.300 0.091 0.000 1.238 152 P CA -0.317 62.819 63.100 0.059 0.000 0.794 152 P CB 1.399 33.122 31.700 0.039 0.000 0.955 153 D N 1.007 121.437 120.400 0.051 0.000 2.137 153 D HA 0.024 4.664 4.640 0.001 0.000 0.202 153 D C 0.817 177.171 176.300 0.089 0.000 0.970 153 D CA 1.145 55.165 54.000 0.034 0.000 0.837 153 D CB 0.001 40.802 40.800 0.001 0.000 0.981 153 D HN 0.347 nan 8.370 nan 0.000 0.475 154 L N 1.301 122.533 121.223 0.016 0.000 2.334 154 L HA 0.248 4.589 4.340 0.001 0.000 0.277 154 L C 0.049 176.801 176.870 -0.196 0.000 1.075 154 L CA -1.145 53.604 54.840 -0.151 0.000 0.804 154 L CB 1.296 43.182 42.059 -0.288 0.000 1.174 154 L HN -0.082 nan 8.230 nan 0.000 0.438 155 L N 3.290 124.267 121.223 -0.410 0.000 2.540 155 L HA 0.009 4.349 4.340 0.001 0.000 0.276 155 L C 0.021 176.580 176.870 -0.518 0.000 1.212 155 L CA 0.766 55.061 54.840 -0.909 0.000 0.893 155 L CB 0.069 41.609 42.059 -0.865 0.000 1.138 155 L HN 0.509 nan 8.230 nan 0.000 0.491 156 Q N 4.188 123.672 119.800 -0.526 0.000 2.235 156 Q HA 0.437 4.777 4.340 0.001 0.000 0.256 156 Q C -0.871 174.871 176.000 -0.430 0.000 0.951 156 Q CA -0.355 55.224 55.803 -0.373 0.000 0.890 156 Q CB 1.884 30.470 28.738 -0.254 0.000 1.279 156 Q HN 0.734 nan 8.270 nan 0.000 0.444 157 c N 1.649 119.900 118.600 -0.582 0.000 2.707 157 c HA 0.791 5.362 4.570 0.001 0.000 0.313 157 c C -0.930 172.730 174.090 -0.715 0.000 1.209 157 c CA -0.618 55.300 56.329 -0.686 0.000 1.635 157 c CB 1.692 43.661 42.510 -0.901 0.000 2.206 157 c HN 0.763 nan 8.230 nan 0.000 0.485 158 L N 2.728 123.757 121.223 -0.324 0.000 2.562 158 L HA 0.493 4.834 4.340 0.001 0.000 0.266 158 L C -1.446 175.472 176.870 0.080 0.000 0.949 158 L CA 0.154 54.964 54.840 -0.051 0.000 0.879 158 L CB 1.599 43.666 42.059 0.013 0.000 1.278 158 L HN 0.632 nan 8.230 nan 0.000 0.404 159 D N 4.856 125.387 120.400 0.219 0.000 2.249 159 D HA 0.710 5.351 4.640 0.001 0.000 0.246 159 D C -0.572 175.849 176.300 0.203 0.000 1.114 159 D CA 0.164 54.272 54.000 0.179 0.000 0.854 159 D CB 2.012 42.930 40.800 0.197 0.000 1.132 159 D HN 0.762 nan 8.370 nan 0.000 0.461 160 A N 3.718 126.569 122.820 0.052 0.000 2.594 160 A HA 0.659 4.979 4.320 0.001 0.000 0.295 160 A C -2.911 174.547 177.584 -0.209 0.000 1.071 160 A CA -1.236 50.729 52.037 -0.121 0.000 0.685 160 A CB 2.562 21.415 19.000 -0.245 0.000 1.285 160 A HN 0.260 nan 8.150 nan 0.000 0.405 161 P HA 0.516 nan 4.420 nan 0.000 0.287 161 P C -0.770 176.388 177.300 -0.236 0.000 1.270 161 P CA -0.463 62.510 63.100 -0.212 0.000 0.844 161 P CB 1.028 32.632 31.700 -0.161 0.000 1.068 162 L N 2.301 123.422 121.223 -0.170 0.000 2.410 162 L HA 0.223 4.563 4.340 0.001 0.000 0.273 162 L C 0.797 177.594 176.870 -0.122 0.000 1.152 162 L CA -0.307 54.443 54.840 -0.152 0.000 0.855 162 L CB -0.256 41.736 42.059 -0.111 0.000 1.129 162 L HN 0.242 nan 8.230 nan 0.000 0.463 163 L N 4.638 125.794 121.223 -0.112 0.000 2.379 163 L HA 0.422 4.762 4.340 0.001 0.000 0.269 163 L C -2.037 174.804 176.870 -0.049 0.000 1.084 163 L CA -1.966 52.825 54.840 -0.081 0.000 0.802 163 L CB 0.898 42.911 42.059 -0.076 0.000 1.175 163 L HN 0.345 nan 8.230 nan 0.000 0.448 164 P HA -0.005 nan 4.420 nan 0.000 0.265 164 P C -0.094 177.199 177.300 -0.011 0.000 1.193 164 P CA -0.093 62.995 63.100 -0.020 0.000 0.765 164 P CB 0.669 32.361 31.700 -0.012 0.000 0.823 165 Q N 3.785 123.580 119.800 -0.008 0.000 2.181 165 Q HA -0.213 4.127 4.340 0.001 0.000 0.205 165 Q C 1.920 177.928 176.000 0.013 0.000 0.980 165 Q CA 2.285 58.089 55.803 0.002 0.000 0.862 165 Q CB -0.877 27.863 28.738 0.002 0.000 0.905 165 Q HN 0.560 nan 8.270 nan 0.000 0.429 166 A N 0.159 122.985 122.820 0.010 0.000 1.933 166 A HA -0.181 4.139 4.320 0.001 0.000 0.218 166 A C 1.696 179.292 177.584 0.019 0.000 1.175 166 A CA 1.723 53.770 52.037 0.015 0.000 0.628 166 A CB -0.473 18.533 19.000 0.010 0.000 0.814 166 A HN 0.391 nan 8.150 nan 0.000 0.444 167 D N -0.920 119.487 120.400 0.013 0.000 2.149 167 D HA -0.099 4.542 4.640 0.001 0.000 0.201 167 D C 1.962 178.278 176.300 0.028 0.000 0.972 167 D CA 1.153 55.161 54.000 0.013 0.000 0.835 167 D CB -0.623 40.179 40.800 0.003 0.000 0.966 167 D HN 0.437 nan 8.370 nan 0.000 0.476 168 c N 1.132 119.754 118.600 0.035 0.000 2.432 168 c HA -0.147 4.423 4.570 0.001 0.000 0.277 168 c C 2.668 176.832 174.090 0.125 0.000 1.249 168 c CA 1.216 57.590 56.329 0.074 0.000 1.725 168 c CB -0.632 41.893 42.510 0.025 0.000 2.028 168 c HN 0.237 nan 8.230 nan 0.000 0.477 169 E N 1.045 121.295 120.200 0.084 0.000 2.110 169 E HA -0.064 4.287 4.350 0.001 0.000 0.193 169 E C 2.049 178.701 176.600 0.087 0.000 0.988 169 E CA 1.955 58.412 56.400 0.096 0.000 0.804 169 E CB -0.419 29.320 29.700 0.064 0.000 0.745 169 E HN 0.626 nan 8.360 nan 0.000 0.458 170 A N -0.243 122.608 122.820 0.051 0.000 1.969 170 A HA -0.101 4.219 4.320 0.001 0.000 0.218 170 A C 2.397 179.980 177.584 -0.002 0.000 1.169 170 A CA 1.705 53.758 52.037 0.027 0.000 0.635 170 A CB -0.520 18.488 19.000 0.014 0.000 0.810 170 A HN 0.281 nan 8.150 nan 0.000 0.445 171 S N -1.973 113.710 115.700 -0.028 0.000 2.414 171 S HA 0.027 4.497 4.470 0.001 0.000 0.227 171 S C -0.053 174.318 174.600 -0.381 0.000 1.022 171 S CA 0.636 58.716 58.200 -0.199 0.000 0.958 171 S CB -0.238 62.821 63.200 -0.234 0.000 0.797 171 S HN 0.613 nan 8.310 nan 0.000 0.493 172 Y N 0.926 121.234 120.300 0.013 0.000 2.658 172 Y HA 0.370 4.921 4.550 0.002 0.000 0.362 172 Y C -2.881 173.088 175.900 0.116 0.000 1.017 172 Y CA -2.819 55.323 58.100 0.071 0.000 1.134 172 Y CB 0.289 38.752 38.460 0.004 0.000 1.144 172 Y HN 0.013 nan 8.280 nan 0.000 0.655 173 P HA -0.024 nan 4.420 nan 0.000 0.256 173 P C 0.993 178.388 177.300 0.160 0.000 1.173 173 P CA 1.704 64.891 63.100 0.144 0.000 0.768 173 P CB 0.377 32.139 31.700 0.104 0.000 0.758 174 G N 3.223 112.102 108.800 0.131 0.000 2.166 174 G HA2 -0.285 3.676 3.960 0.001 0.000 0.260 174 G HA3 -0.285 3.676 3.960 0.001 0.000 0.260 174 G C 0.915 175.893 174.900 0.129 0.000 0.986 174 G CA 0.085 45.251 45.100 0.110 0.000 0.683 174 G HN 0.488 nan 8.290 nan 0.000 0.527 175 K N -0.564 119.956 120.400 0.199 0.000 2.374 175 K HA 0.336 4.656 4.320 0.001 0.000 0.202 175 K C 0.768 177.517 176.600 0.248 0.000 1.040 175 K CA -0.030 56.391 56.287 0.222 0.000 1.085 175 K CB 0.940 33.659 32.500 0.366 0.000 0.873 175 K HN 0.408 nan 8.250 nan 0.000 0.539 176 I N 3.054 123.743 120.570 0.197 0.000 2.321 176 I HA 0.111 4.282 4.170 0.001 0.000 0.291 176 I C 0.911 177.089 176.117 0.101 0.000 0.998 176 I CA -0.282 61.109 61.300 0.151 0.000 1.227 176 I CB 0.869 38.927 38.000 0.097 0.000 1.368 176 I HN -0.018 nan 8.210 nan 0.000 0.466 177 T N 0.887 115.500 114.554 0.098 0.000 2.923 177 T HA 0.319 4.669 4.350 0.001 0.000 0.281 177 T C 0.678 175.406 174.700 0.047 0.000 0.995 177 T CA -0.589 61.548 62.100 0.062 0.000 0.985 177 T CB 1.512 70.414 68.868 0.056 0.000 1.114 177 T HN 0.412 nan 8.240 nan 0.000 0.548 178 D N 0.301 120.716 120.400 0.024 0.000 2.350 178 D HA 0.006 4.646 4.640 0.001 0.000 0.216 178 D C 1.006 177.310 176.300 0.006 0.000 0.968 178 D CA 0.546 54.550 54.000 0.007 0.000 0.894 178 D CB -0.170 40.622 40.800 -0.013 0.000 0.909 178 D HN 0.450 nan 8.370 nan 0.000 0.520 179 N N -0.176 118.545 118.700 0.035 0.000 2.268 179 N HA 0.115 4.856 4.740 0.001 0.000 0.204 179 N C 0.073 175.664 175.510 0.134 0.000 1.124 179 N CA 0.169 53.267 53.050 0.080 0.000 0.838 179 N CB 0.594 39.160 38.487 0.132 0.000 0.994 179 N HN 0.259 nan 8.380 nan 0.000 0.489 180 M N -0.082 119.572 119.600 0.091 0.000 2.591 180 M HA 0.452 4.932 4.480 0.001 0.000 0.306 180 M C -0.979 175.339 176.300 0.029 0.000 1.190 180 M CA -0.880 54.466 55.300 0.076 0.000 0.889 180 M CB 3.509 36.158 32.600 0.083 0.000 1.728 180 M HN -0.322 nan 8.290 nan 0.000 0.458 181 V N 1.069 120.991 119.914 0.014 0.000 2.851 181 V HA 0.468 4.588 4.120 0.001 0.000 0.307 181 V C -1.423 174.672 176.094 0.001 0.000 1.129 181 V CA -0.547 61.752 62.300 -0.002 0.000 0.932 181 V CB 1.915 33.738 31.823 0.001 0.000 1.024 181 V HN 1.050 nan 8.190 nan 0.000 0.426 182 c N 5.531 124.110 118.600 -0.035 0.000 2.452 182 c HA 0.690 5.261 4.570 0.001 0.000 0.379 182 c C 0.216 174.284 174.090 -0.036 0.000 1.275 182 c CA -0.372 55.945 56.329 -0.020 0.000 2.056 182 c CB 0.693 43.184 42.510 -0.031 0.000 2.506 182 c HN 0.690 nan 8.230 nan 0.000 0.560 183 V N 4.644 124.553 119.914 -0.010 0.000 2.443 183 V HA 0.297 4.417 4.120 0.001 0.000 0.272 183 V C -0.707 175.275 176.094 -0.186 0.000 1.002 183 V CA -0.245 61.914 62.300 -0.234 0.000 0.840 183 V CB -0.115 31.331 31.823 -0.628 0.000 1.042 183 V HN 0.685 nan 8.190 nan 0.000 0.446 184 F N 3.140 123.106 119.950 0.026 0.000 2.404 184 F HA 0.447 4.976 4.527 0.003 0.000 0.345 184 F C 1.364 177.174 175.800 0.016 0.000 1.110 184 F CA -0.663 57.348 58.000 0.017 0.000 1.130 184 F CB 1.177 40.187 39.000 0.018 0.000 1.129 184 F HN 0.252 nan 8.300 nan 0.000 0.500 185 L N 2.162 123.471 121.223 0.144 0.000 2.275 185 L HA -0.134 4.206 4.340 0.001 0.000 0.215 185 L C 2.336 179.259 176.870 0.089 0.000 1.119 185 L CA 0.935 55.824 54.840 0.082 0.000 0.790 185 L CB -0.368 41.720 42.059 0.049 0.000 0.919 185 L HN 0.695 nan 8.230 nan 0.000 0.443 186 E N 1.032 121.307 120.200 0.125 0.000 2.502 186 E HA 0.055 4.405 4.350 0.001 0.000 0.194 186 E C 0.783 177.430 176.600 0.079 0.000 1.062 186 E CA 0.672 57.120 56.400 0.081 0.000 0.867 186 E CB 0.026 29.762 29.700 0.060 0.000 0.888 186 E HN 0.258 nan 8.360 nan 0.000 0.510 187 G N 2.231 111.110 108.800 0.131 0.000 3.129 187 G HA2 -0.277 3.683 3.960 0.001 0.000 0.686 187 G HA3 -0.277 3.683 3.960 0.001 0.000 0.686 187 G C -0.667 174.282 174.900 0.081 0.000 0.989 187 G CA 0.006 45.177 45.100 0.119 0.000 0.810 187 G HN 0.266 nan 8.290 nan 0.000 0.539 188 K N 0.660 121.106 120.400 0.076 0.000 6.677 188 K HA -0.071 4.250 4.320 0.001 0.000 0.638 188 K C -0.127 176.625 176.600 0.253 0.000 2.505 188 K CA 1.736 58.106 56.287 0.138 0.000 1.869 188 K CB 0.006 32.560 32.500 0.091 0.000 1.896 188 K HN 1.050 nan 8.250 nan 0.000 0.278 189 D N -0.670 119.839 120.400 0.182 0.000 2.808 189 D HA 0.193 4.833 4.640 0.001 0.000 0.294 189 D C -1.229 175.153 176.300 0.136 0.000 1.278 189 D CA 0.039 54.143 54.000 0.174 0.000 0.756 189 D CB 1.193 42.080 40.800 0.145 0.000 1.271 189 D HN 0.387 nan 8.370 nan 0.000 0.425 190 S N -0.462 115.326 115.700 0.148 0.000 2.672 190 S HA 0.780 5.250 4.470 0.001 0.000 0.276 190 S C 0.037 174.688 174.600 0.085 0.000 1.207 190 S CA -0.484 57.788 58.200 0.119 0.000 1.002 190 S CB 1.596 64.890 63.200 0.157 0.000 0.998 190 S HN 0.657 nan 8.310 nan 0.000 0.542 191 c N 0.229 118.882 118.600 0.088 0.000 3.335 191 c HA 0.543 5.113 4.570 0.001 0.000 0.356 191 c C -1.196 172.965 174.090 0.119 0.000 1.570 191 c CA -0.532 55.854 56.329 0.095 0.000 1.271 191 c CB 1.178 43.741 42.510 0.089 0.000 1.873 191 c HN 1.010 nan 8.230 nan 0.000 0.439 192 Q N 0.784 120.660 119.800 0.126 0.000 2.262 192 Q HA 0.410 4.750 4.340 0.001 0.000 0.298 192 Q C 0.901 177.010 176.000 0.180 0.000 1.083 192 Q CA 2.024 57.919 55.803 0.152 0.000 0.962 192 Q CB 0.103 28.924 28.738 0.138 0.000 1.104 192 Q HN 1.385 nan 8.270 nan 0.000 0.376 193 G N 2.656 111.584 108.800 0.213 0.000 2.231 193 G HA2 -0.192 3.769 3.960 0.001 0.000 0.206 193 G HA3 -0.192 3.769 3.960 0.001 0.000 0.206 193 G C 0.452 175.544 174.900 0.320 0.000 0.996 193 G CA 0.058 45.331 45.100 0.289 0.000 0.645 193 G HN 0.599 nan 8.290 nan 0.000 0.498 194 D N 0.666 121.195 120.400 0.215 0.000 2.346 194 D HA 0.180 4.820 4.640 0.001 0.000 0.206 194 D C 1.592 177.976 176.300 0.140 0.000 1.001 194 D CA 0.959 55.066 54.000 0.177 0.000 0.871 194 D CB 0.323 41.200 40.800 0.128 0.000 0.943 194 D HN 0.442 nan 8.370 nan 0.000 0.518 195 S N -0.402 115.380 115.700 0.137 0.000 2.599 195 S HA 0.159 4.630 4.470 0.001 0.000 0.303 195 S C 1.531 176.132 174.600 0.002 0.000 1.267 195 S CA 1.216 59.479 58.200 0.104 0.000 1.055 195 S CB 0.327 63.638 63.200 0.185 0.000 0.790 195 S HN 0.499 nan 8.310 nan 0.000 0.500 196 G N 3.127 111.920 108.800 -0.012 0.000 2.234 196 G HA2 -0.193 3.767 3.960 0.001 0.000 0.260 196 G HA3 -0.193 3.767 3.960 0.001 0.000 0.260 196 G C 0.683 175.606 174.900 0.040 0.000 0.987 196 G CA 0.347 45.428 45.100 -0.031 0.000 0.625 196 G HN 1.413 nan 8.290 nan 0.000 0.532 197 G N 0.857 109.705 108.800 0.080 0.000 2.634 197 G HA2 0.564 4.524 3.960 0.001 0.000 0.255 197 G HA3 0.564 4.524 3.960 0.001 0.000 0.255 197 G C -1.801 173.175 174.900 0.127 0.000 1.205 197 G CA -0.134 45.031 45.100 0.107 0.000 0.884 197 G HN 0.383 nan 8.290 nan 0.000 0.549 198 P HA 0.328 nan 4.420 nan 0.000 0.282 198 P C -0.870 176.482 177.300 0.085 0.000 1.249 198 P CA -0.402 62.779 63.100 0.136 0.000 0.806 198 P CB 1.925 33.786 31.700 0.268 0.000 0.984 199 V N 3.636 123.560 119.914 0.017 0.000 2.398 199 V HA 0.176 4.297 4.120 0.001 0.000 0.282 199 V C 0.107 176.156 176.094 -0.075 0.000 1.014 199 V CA -0.617 61.633 62.300 -0.083 0.000 0.838 199 V CB 1.778 33.465 31.823 -0.226 0.000 1.018 199 V HN 0.272 nan 8.190 nan 0.000 0.432 200 V N 3.954 123.836 119.914 -0.053 0.000 2.398 200 V HA 0.475 4.595 4.120 0.001 0.000 0.286 200 V C -0.156 175.901 176.094 -0.062 0.000 1.026 200 V CA -0.346 61.902 62.300 -0.085 0.000 0.868 200 V CB 1.680 33.427 31.823 -0.127 0.000 0.982 200 V HN 0.945 nan 8.190 nan 0.000 0.443 201 c N 4.634 123.191 118.600 -0.072 0.000 2.364 201 c HA 0.493 5.063 4.570 0.001 0.000 0.324 201 c C 0.518 174.580 174.090 -0.047 0.000 1.234 201 c CA -1.190 55.106 56.329 -0.055 0.000 1.417 201 c CB 0.371 42.843 42.510 -0.063 0.000 2.101 201 c HN 0.962 nan 8.230 nan 0.000 0.466 202 N N 1.794 120.476 118.700 -0.030 0.000 2.727 202 N HA -0.188 4.553 4.740 0.001 0.000 0.249 202 N C 1.050 176.540 175.510 -0.033 0.000 1.048 202 N CA 1.811 54.846 53.050 -0.025 0.000 0.714 202 N CB -1.227 37.245 38.487 -0.024 0.000 0.959 202 N HN 1.694 nan 8.380 nan 0.000 0.544 203 G N -1.368 107.406 108.800 -0.042 0.000 2.162 203 G HA2 -0.330 3.630 3.960 0.001 0.000 0.260 203 G HA3 -0.330 3.630 3.960 0.001 0.000 0.260 203 G C 0.007 174.845 174.900 -0.104 0.000 0.976 203 G CA 1.039 46.101 45.100 -0.063 0.000 0.655 203 G HN 0.619 nan 8.290 nan 0.000 0.533 210 Q N 1.976 121.748 119.800 -0.047 0.000 2.402 210 Q HA 0.483 4.824 4.340 0.001 0.000 0.206 210 Q C 0.640 176.638 176.000 -0.003 0.000 0.919 210 Q CA 0.836 56.623 55.803 -0.025 0.000 0.923 210 Q CB 1.611 30.319 28.738 -0.050 0.000 1.048 210 Q HN 0.741 nan 8.270 nan 0.000 0.515 211 G N 0.113 108.907 108.800 -0.010 0.000 2.690 211 G HA2 0.669 4.630 3.960 0.001 0.000 0.291 211 G HA3 0.669 4.630 3.960 0.001 0.000 0.291 211 G C -1.385 173.579 174.900 0.107 0.000 1.403 211 G CA -0.554 44.573 45.100 0.045 0.000 0.864 211 G HN 0.021 nan 8.290 nan 0.000 0.480 212 I N 0.851 121.539 120.570 0.196 0.000 2.466 212 I HA 0.242 4.412 4.170 0.001 0.000 0.289 212 I C 0.032 176.311 176.117 0.270 0.000 1.026 212 I CA -1.056 60.356 61.300 0.186 0.000 1.078 212 I CB 2.377 40.435 38.000 0.097 0.000 1.249 212 I HN 0.167 nan 8.210 nan 0.000 0.429 213 V N 5.184 125.257 119.914 0.265 0.000 2.509 213 V HA -0.038 4.082 4.120 0.001 0.000 0.297 213 V C 0.791 176.900 176.094 0.024 0.000 1.014 213 V CA 0.852 63.203 62.300 0.086 0.000 1.127 213 V CB 0.757 32.656 31.823 0.127 0.000 0.925 213 V HN 0.978 nan 8.190 nan 0.000 0.480 214 S N 4.730 120.354 115.700 -0.126 0.000 3.597 214 S HA 0.374 4.845 4.470 0.001 0.000 0.206 214 S C -0.120 174.604 174.600 0.207 0.000 0.948 214 S CA 0.046 58.347 58.200 0.169 0.000 0.863 214 S CB 0.580 63.905 63.200 0.207 0.000 1.015 214 S HN 0.885 nan 8.310 nan 0.000 0.616 215 W N 0.205 121.364 121.300 -0.234 0.000 2.961 215 W HA 0.658 5.318 4.660 0.001 0.000 0.368 215 W C -0.496 175.869 176.519 -0.257 0.000 1.213 215 W CA -0.473 56.747 57.345 -0.208 0.000 1.173 215 W CB 0.357 29.706 29.460 -0.184 0.000 1.487 215 W HN 0.696 nan 8.180 nan 0.000 0.585 216 G N -0.154 108.732 108.800 0.144 0.000 2.338 216 G HA2 0.444 4.404 3.960 0.001 0.000 0.295 216 G HA3 0.444 4.404 3.960 0.001 0.000 0.295 216 G C -2.444 172.686 174.900 0.383 0.000 1.461 216 G CA -0.921 44.167 45.100 -0.019 0.000 0.817 216 G HN 0.444 nan 8.290 nan 0.000 0.556 220 c N 0.800 119.469 118.600 0.115 0.000 3.359 220 c HA 0.770 5.340 4.570 0.001 0.000 0.194 220 c C -0.442 173.704 174.090 0.093 0.000 1.659 220 c CA -0.375 56.014 56.329 0.101 0.000 1.338 220 c CB -2.152 40.413 42.510 0.091 0.000 2.109 220 c HN 0.602 nan 8.230 nan 0.000 0.518 221 L N 1.205 122.478 121.223 0.084 0.000 3.870 221 L HA 0.223 4.564 4.340 0.001 0.000 0.232 221 L C -2.680 174.224 176.870 0.056 0.000 1.017 221 L CA -0.872 54.008 54.840 0.067 0.000 1.032 221 L CB 1.592 43.696 42.059 0.075 0.000 1.585 221 L HN -0.043 nan 8.230 nan 0.000 0.417 222 P HA 0.063 nan 4.420 nan 0.000 0.268 222 P C -0.009 177.296 177.300 0.009 0.000 1.204 222 P CA 0.572 63.692 63.100 0.034 0.000 0.768 222 P CB 0.943 32.659 31.700 0.027 0.000 0.842 223 D N 1.561 121.959 120.400 -0.003 0.000 3.077 223 D HA -0.186 4.455 4.640 0.001 0.000 0.212 223 D C -0.739 175.475 176.300 -0.143 0.000 1.125 223 D CA 1.308 55.277 54.000 -0.051 0.000 0.970 223 D CB -2.042 38.730 40.800 -0.046 0.000 1.110 223 D HN 0.560 nan 8.370 nan 0.000 0.419 224 N N 0.084 118.724 118.700 -0.100 0.000 2.711 224 N HA 0.246 4.986 4.740 0.001 0.000 0.263 224 N C -2.780 172.752 175.510 0.036 0.000 1.667 224 N CA -0.927 52.016 53.050 -0.178 0.000 0.785 224 N CB 1.586 40.004 38.487 -0.115 0.000 1.231 224 N HN 0.077 nan 8.380 nan 0.000 0.503 225 P HA 0.129 nan 4.420 nan 0.000 0.272 225 P C 0.527 177.872 177.300 0.075 0.000 1.230 225 P CA -0.041 63.115 63.100 0.093 0.000 0.788 225 P CB 0.728 32.460 31.700 0.054 0.000 0.949 226 G N 0.437 109.261 108.800 0.039 0.000 2.491 226 G HA2 0.343 4.303 3.960 0.001 0.000 0.238 226 G HA3 0.343 4.303 3.960 0.001 0.000 0.238 226 G C -0.381 174.306 174.900 -0.355 0.000 1.277 226 G CA -0.343 44.650 45.100 -0.178 0.000 0.851 226 G HN 0.348 nan 8.290 nan 0.000 0.573 227 V N 1.949 121.324 119.914 -0.897 0.000 2.483 227 V HA 0.497 4.617 4.120 0.001 0.000 0.295 227 V C -0.818 174.745 176.094 -0.886 0.000 1.035 227 V CA -0.570 61.145 62.300 -0.975 0.000 0.896 227 V CB 0.982 31.625 31.823 -1.968 0.000 0.986 227 V HN 0.621 nan 8.190 nan 0.000 0.447 228 Y N 0.456 120.579 120.300 -0.296 0.000 2.545 228 Y HA 0.479 5.029 4.550 -0.000 0.000 0.348 228 Y C 0.677 176.558 175.900 -0.031 0.000 1.002 228 Y CA -0.935 57.096 58.100 -0.116 0.000 1.039 228 Y CB 1.846 40.254 38.460 -0.088 0.000 1.271 228 Y HN 0.530 nan 8.280 nan 0.000 0.467 229 T N 2.414 117.069 114.554 0.168 0.000 2.834 229 T HA 0.072 4.422 4.350 0.001 0.000 0.298 229 T C 0.043 174.848 174.700 0.176 0.000 0.966 229 T CA -0.485 61.707 62.100 0.154 0.000 1.141 229 T CB 0.109 69.023 68.868 0.077 0.000 0.905 229 T HN 0.367 nan 8.240 nan 0.000 0.535 230 K N 4.025 124.546 120.400 0.201 0.000 2.171 230 K HA 0.175 4.495 4.320 0.001 0.000 0.274 230 K C 1.075 177.823 176.600 0.246 0.000 1.110 230 K CA -0.326 56.057 56.287 0.161 0.000 0.952 230 K CB -0.097 32.460 32.500 0.095 0.000 1.309 230 K HN 0.395 nan 8.250 nan 0.000 0.414 231 V N 3.362 123.400 119.914 0.207 0.000 2.469 231 V HA -0.355 3.765 4.120 0.001 0.000 0.251 231 V C 2.327 178.545 176.094 0.206 0.000 1.064 231 V CA 1.902 64.353 62.300 0.252 0.000 1.066 231 V CB -1.074 30.831 31.823 0.138 0.000 0.667 231 V HN 0.999 nan 8.190 nan 0.000 0.461 232 c N 0.371 119.028 118.600 0.094 0.000 2.409 232 c HA -0.073 4.497 4.570 0.001 0.000 0.288 232 c C 2.155 176.235 174.090 -0.017 0.000 1.395 232 c CA 0.659 57.009 56.329 0.035 0.000 1.792 232 c CB -1.674 40.838 42.510 0.004 0.000 1.847 232 c HN 0.579 nan 8.230 nan 0.000 0.534 233 N N -0.181 118.459 118.700 -0.100 0.000 2.412 233 N HA 0.088 4.829 4.740 0.001 0.000 0.184 233 N C 0.438 175.651 175.510 -0.495 0.000 1.101 233 N CA 0.790 53.631 53.050 -0.348 0.000 0.881 233 N CB -0.286 37.860 38.487 -0.569 0.000 0.969 233 N HN 0.771 nan 8.380 nan 0.000 0.459 234 Y N -1.181 119.176 120.300 0.094 0.000 2.612 234 Y HA 0.279 4.829 4.550 0.000 0.000 0.250 234 Y C 1.688 177.714 175.900 0.212 0.000 1.175 234 Y CA -0.317 57.903 58.100 0.200 0.000 1.205 234 Y CB 0.185 38.789 38.460 0.240 0.000 1.201 234 Y HN -0.216 nan 8.280 nan 0.000 0.532 235 V N 0.100 120.135 119.914 0.201 0.000 2.287 235 V HA -0.295 3.825 4.120 0.001 0.000 0.248 235 V C 1.809 177.961 176.094 0.097 0.000 1.053 235 V CA 2.296 64.669 62.300 0.123 0.000 1.027 235 V CB -0.177 31.680 31.823 0.057 0.000 0.646 235 V HN 0.409 nan 8.190 nan 0.000 0.447 236 D N -1.507 118.956 120.400 0.105 0.000 2.144 236 D HA -0.192 4.448 4.640 0.001 0.000 0.200 236 D C 1.780 178.142 176.300 0.103 0.000 0.978 236 D CA 1.299 55.344 54.000 0.075 0.000 0.833 236 D CB -0.177 40.660 40.800 0.062 0.000 0.961 236 D HN 0.668 nan 8.370 nan 0.000 0.470 237 W N 1.929 123.268 121.300 0.065 0.000 2.358 237 W HA -0.120 4.540 4.660 0.001 0.000 0.303 237 W C 2.044 178.572 176.519 0.016 0.000 1.208 237 W CA 1.074 58.466 57.345 0.079 0.000 1.274 237 W CB -0.455 29.146 29.460 0.234 0.000 1.138 237 W HN -0.145 nan 8.180 nan 0.000 0.515 238 I N 0.480 121.014 120.570 -0.059 0.000 2.142 238 I HA -0.367 3.803 4.170 0.001 0.000 0.240 238 I C 2.585 178.443 176.117 -0.431 0.000 1.078 238 I CA 1.804 62.894 61.300 -0.350 0.000 1.343 238 I CB -0.804 37.156 38.000 -0.067 0.000 1.046 238 I HN 0.083 nan 8.210 nan 0.000 0.405 239 Q N 0.425 120.077 119.800 -0.248 0.000 2.084 239 Q HA -0.223 4.118 4.340 0.001 0.000 0.202 239 Q C 1.819 177.652 176.000 -0.279 0.000 0.978 239 Q CA 1.591 57.249 55.803 -0.242 0.000 0.844 239 Q CB -0.148 28.511 28.738 -0.130 0.000 0.898 239 Q HN 0.484 nan 8.270 nan 0.000 0.426 240 D N -0.166 120.085 120.400 -0.249 0.000 2.117 240 D HA -0.101 4.539 4.640 0.001 0.000 0.198 240 D C 1.863 177.969 176.300 -0.323 0.000 0.982 240 D CA 1.389 55.256 54.000 -0.222 0.000 0.828 240 D CB -0.302 40.417 40.800 -0.135 0.000 0.967 240 D HN 0.175 nan 8.370 nan 0.000 0.464 241 T N 1.032 115.262 114.554 -0.539 0.000 2.777 241 T HA -0.038 4.312 4.350 0.001 0.000 0.266 241 T C 2.234 176.569 174.700 -0.609 0.000 1.040 241 T CA 0.492 62.225 62.100 -0.611 0.000 1.141 241 T CB -0.136 68.122 68.868 -1.017 0.000 0.868 241 T HN 0.146 nan 8.240 nan 0.000 0.444 242 I N 1.356 121.427 120.570 -0.832 0.000 2.226 242 I HA -0.167 4.004 4.170 0.001 0.000 0.245 242 I C 2.888 178.755 176.117 -0.417 0.000 1.100 242 I CA 1.138 61.810 61.300 -1.045 0.000 1.374 242 I CB -0.433 36.904 38.000 -1.104 0.000 1.057 242 I HN 0.191 nan 8.210 nan 0.000 0.413 243 A N 0.430 123.072 122.820 -0.297 0.000 2.015 243 A HA -0.004 4.317 4.320 0.001 0.000 0.219 243 A C 2.308 179.843 177.584 -0.082 0.000 1.163 243 A CA 1.600 53.551 52.037 -0.143 0.000 0.646 243 A CB -0.502 18.422 19.000 -0.127 0.000 0.806 243 A HN 0.442 nan 8.150 nan 0.000 0.448 244 A N -1.099 121.659 122.820 -0.103 0.000 2.238 244 A HA 0.245 4.566 4.320 0.001 0.000 0.210 244 A C 0.768 178.362 177.584 0.018 0.000 1.179 244 A CA -0.075 51.936 52.037 -0.044 0.000 0.827 244 A CB -0.021 18.942 19.000 -0.061 0.000 0.856 244 A HN 0.508 nan 8.150 nan 0.000 0.488 245 N N 0.000 118.744 118.700 0.073 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.174 53.050 0.207 0.000 0.885 245 N CB 0.000 38.686 38.487 0.332 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667