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 1v2v_1_T DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSASSAI ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 0.000 176.124 176.117 0.011 0.000 1.063 16 I CA 0.000 61.312 61.300 0.021 0.000 1.566 16 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 17 V N 3.949 123.875 119.914 0.021 0.000 2.435 17 V HA 0.692 4.831 4.120 0.032 0.000 0.290 17 V C 1.100 177.196 176.094 0.004 0.000 1.030 17 V CA 0.453 62.759 62.300 0.009 0.000 0.881 17 V CB 1.389 33.220 31.823 0.013 0.000 0.983 17 V HN 1.141 nan 8.190 nan 0.000 0.445 18 G N 3.589 112.386 108.800 -0.005 0.000 2.198 18 G HA2 -0.149 3.830 3.960 0.032 0.000 0.260 18 G HA3 -0.149 3.830 3.960 0.032 0.000 0.260 18 G C 0.465 175.371 174.900 0.010 0.000 1.025 18 G CA 0.295 45.388 45.100 -0.012 0.000 0.769 18 G HN 1.296 nan 8.290 nan 0.000 0.507 19 G N -0.818 107.991 108.800 0.016 0.000 2.702 19 G HA2 0.886 4.865 3.960 0.032 0.000 0.254 19 G HA3 0.886 4.865 3.960 0.032 0.000 0.254 19 G C -0.340 174.621 174.900 0.101 0.000 1.380 19 G CA -0.403 44.717 45.100 0.034 0.000 1.042 19 G HN 1.251 nan 8.290 nan 0.000 0.557 20 Y N -3.195 117.086 120.300 -0.032 0.000 2.609 20 Y HA 0.690 5.261 4.550 0.036 0.000 0.342 20 Y C -0.110 175.766 175.900 -0.041 0.000 1.058 20 Y CA -1.477 56.604 58.100 -0.031 0.000 1.055 20 Y CB 0.526 38.969 38.460 -0.027 0.000 1.292 20 Y HN 0.402 nan 8.280 nan 0.000 0.476 21 T N 1.537 116.134 114.554 0.071 0.000 2.799 21 T HA 0.077 4.446 4.350 0.032 0.000 0.296 21 T C 0.807 175.506 174.700 -0.002 0.000 0.947 21 T CA -0.205 61.885 62.100 -0.017 0.000 1.141 21 T CB 0.212 69.102 68.868 0.037 0.000 0.891 21 T HN 0.912 nan 8.240 nan 0.000 0.533 22 c N 2.741 121.243 118.600 -0.163 0.000 2.429 22 c HA 0.345 4.934 4.570 0.032 0.000 0.277 22 c C 1.690 175.780 174.090 0.001 0.000 1.262 22 c CA 0.460 56.715 56.329 -0.123 0.000 1.733 22 c CB -1.610 40.768 42.510 -0.220 0.000 2.010 22 c HN 1.242 nan 8.230 nan 0.000 0.483 23 G N -0.736 108.055 108.800 -0.015 0.000 2.742 23 G HA2 0.411 4.390 3.960 0.032 0.000 0.686 23 G HA3 0.411 4.390 3.960 0.032 0.000 0.686 23 G C -0.461 174.434 174.900 -0.008 0.000 1.220 23 G CA -0.491 44.614 45.100 0.009 0.000 0.783 23 G HN 1.055 nan 8.290 nan 0.000 0.646 24 A N 2.279 125.105 122.820 0.010 0.000 2.553 24 A HA 0.447 4.786 4.320 0.032 0.000 0.258 24 A C 1.525 179.111 177.584 0.004 0.000 1.069 24 A CA 1.208 53.255 52.037 0.016 0.000 0.767 24 A CB -0.293 18.723 19.000 0.026 0.000 0.997 24 A HN 2.005 nan 8.150 nan 0.000 0.512 25 N N 1.046 119.745 118.700 -0.002 0.000 2.741 25 N HA -0.207 4.553 4.740 0.032 0.000 0.251 25 N C 0.936 176.420 175.510 -0.044 0.000 1.112 25 N CA 1.633 54.672 53.050 -0.018 0.000 0.750 25 N CB -1.812 36.677 38.487 0.003 0.000 1.119 25 N HN 1.070 nan 8.380 nan 0.000 0.561 26 T N -3.760 110.758 114.554 -0.060 0.000 3.088 26 T HA 0.169 4.538 4.350 0.032 0.000 0.259 26 T C 0.926 175.554 174.700 -0.120 0.000 1.122 26 T CA 0.575 62.641 62.100 -0.057 0.000 1.095 26 T CB 0.324 69.175 68.868 -0.029 0.000 0.930 26 T HN 0.052 nan 8.240 nan 0.000 0.508 27 V N 3.699 123.481 119.914 -0.220 0.000 2.271 27 V HA 0.281 4.420 4.120 0.032 0.000 0.259 27 V C -1.435 174.353 176.094 -0.510 0.000 1.030 27 V CA -1.744 60.269 62.300 -0.478 0.000 0.957 27 V CB 0.864 32.377 31.823 -0.516 0.000 1.186 27 V HN 0.203 nan 8.190 nan 0.000 0.471 28 P HA -0.193 nan 4.420 nan 0.000 0.220 28 P C 1.027 178.284 177.300 -0.073 0.000 1.144 28 P CA 1.574 64.598 63.100 -0.127 0.000 0.800 28 P CB 0.060 31.752 31.700 -0.012 0.000 0.772 29 Y N -1.398 118.926 120.300 0.041 0.000 2.482 29 Y HA 0.398 4.972 4.550 0.038 0.000 0.270 29 Y C 1.196 177.133 175.900 0.061 0.000 1.152 29 Y CA -1.191 56.939 58.100 0.050 0.000 1.292 29 Y CB -1.386 37.100 38.460 0.043 0.000 1.070 29 Y HN -0.137 nan 8.280 nan 0.000 0.528 30 Q N 2.099 121.814 119.800 -0.142 0.000 2.313 30 Q HA 0.430 4.789 4.340 0.032 0.000 0.266 30 Q C -1.105 174.993 176.000 0.163 0.000 0.989 30 Q CA -0.099 55.709 55.803 0.009 0.000 0.890 30 Q CB 0.973 29.603 28.738 -0.181 0.000 1.200 30 Q HN 0.247 nan 8.270 nan 0.000 0.396 31 V N 3.098 123.143 119.914 0.219 0.000 2.864 31 V HA 0.625 4.764 4.120 0.032 0.000 0.314 31 V C -0.696 175.561 176.094 0.271 0.000 1.073 31 V CA -0.821 61.602 62.300 0.205 0.000 0.956 31 V CB 2.190 34.081 31.823 0.113 0.000 1.023 31 V HN 0.808 nan 8.190 nan 0.000 0.435 32 S N 3.330 119.092 115.700 0.104 0.000 2.552 32 S HA 0.656 5.145 4.470 0.032 0.000 0.314 32 S C -0.926 173.546 174.600 -0.213 0.000 1.099 32 S CA -0.616 57.584 58.200 -0.000 0.000 1.070 32 S CB 0.515 63.516 63.200 -0.332 0.000 0.998 32 S HN 0.547 nan 8.310 nan 0.000 0.474 33 L N 5.374 126.333 121.223 -0.441 0.000 2.290 33 L HA 0.507 4.866 4.340 0.032 0.000 0.284 33 L C 0.710 177.093 176.870 -0.811 0.000 1.078 33 L CA -0.585 53.842 54.840 -0.688 0.000 0.815 33 L CB 0.713 42.127 42.059 -1.075 0.000 1.162 33 L HN 0.662 nan 8.230 nan 0.000 0.435 38 G N 0.523 109.259 108.800 -0.107 0.000 2.179 38 G HA2 -0.027 3.952 3.960 0.032 0.000 0.220 38 G HA3 -0.027 3.952 3.960 0.032 0.000 0.220 38 G C -0.196 174.834 174.900 0.217 0.000 0.990 38 G CA 0.575 45.718 45.100 0.070 0.000 0.646 38 G HN 2.066 nan 8.290 nan 0.000 0.517 39 Y N -2.543 117.735 120.300 -0.037 0.000 2.732 39 Y HA 0.677 5.240 4.550 0.021 0.000 0.342 39 Y C -0.618 175.279 175.900 -0.006 0.000 1.203 39 Y CA -1.520 56.559 58.100 -0.035 0.000 1.092 39 Y CB 0.055 38.496 38.460 -0.032 0.000 1.345 39 Y HN 0.469 nan 8.280 nan 0.000 0.458 40 H N 2.278 121.299 119.070 -0.083 0.000 2.767 40 H HA 0.397 4.984 4.556 0.052 0.000 0.316 40 H C -0.085 175.197 175.328 -0.076 0.000 1.059 40 H CA 0.111 56.027 56.048 -0.221 0.000 1.461 40 H CB 0.606 30.206 29.762 -0.269 0.000 1.475 40 H HN 0.653 nan 8.280 nan 0.000 0.531 41 F N 1.175 120.644 119.950 -0.800 0.000 2.834 41 F HA 0.452 4.999 4.527 0.033 0.000 0.332 41 F C -0.549 174.968 175.800 -0.471 0.000 1.056 41 F CA -0.711 56.993 58.000 -0.495 0.000 1.178 41 F CB -0.002 38.758 39.000 -0.400 0.000 1.037 41 F HN 0.467 nan 8.300 nan 0.000 0.580 42 c N 0.330 118.230 118.600 -1.167 0.000 3.306 42 c HA 0.764 5.353 4.570 0.032 0.000 0.335 42 c C 0.543 174.388 174.090 -0.408 0.000 1.382 42 c CA -0.524 55.445 56.329 -0.600 0.000 1.254 42 c CB 1.191 43.425 42.510 -0.459 0.000 1.555 42 c HN 0.700 nan 8.230 nan 0.000 0.463 43 G N -0.306 108.464 108.800 -0.050 0.000 2.705 43 G HA2 0.865 4.844 3.960 0.032 0.000 0.299 43 G HA3 0.865 4.844 3.960 0.032 0.000 0.299 43 G C -0.371 174.551 174.900 0.036 0.000 1.315 43 G CA 0.117 45.293 45.100 0.127 0.000 1.045 43 G HN 1.481 nan 8.290 nan 0.000 0.517 44 G N -1.853 107.007 108.800 0.100 0.000 2.495 44 G HA2 0.526 4.505 3.960 0.032 0.000 0.294 44 G HA3 0.526 4.505 3.960 0.032 0.000 0.294 44 G C -1.449 173.536 174.900 0.143 0.000 1.397 44 G CA -0.278 44.873 45.100 0.085 0.000 0.790 44 G HN 0.900 nan 8.290 nan 0.000 0.486 45 S N -0.613 115.174 115.700 0.144 0.000 2.557 45 S HA 0.516 5.005 4.470 0.032 0.000 0.291 45 S C -0.851 173.846 174.600 0.163 0.000 1.116 45 S CA -0.489 57.825 58.200 0.189 0.000 0.992 45 S CB 1.707 64.996 63.200 0.148 0.000 1.028 45 S HN 0.762 nan 8.310 nan 0.000 0.484 46 L N 4.442 125.779 121.223 0.190 0.000 2.361 46 L HA 0.392 4.751 4.340 0.032 0.000 0.278 46 L C 0.417 177.370 176.870 0.139 0.000 1.113 46 L CA 0.045 54.981 54.840 0.160 0.000 0.849 46 L CB 0.302 42.455 42.059 0.157 0.000 1.155 46 L HN 0.755 nan 8.230 nan 0.000 0.452 47 I N 1.253 121.903 120.570 0.135 0.000 4.070 47 I HA 0.458 4.647 4.170 0.032 0.000 0.328 47 I C -0.081 176.097 176.117 0.101 0.000 1.298 47 I CA 0.070 61.429 61.300 0.098 0.000 1.173 47 I CB -0.588 37.462 38.000 0.084 0.000 1.051 47 I HN 0.687 nan 8.210 nan 0.000 0.409 48 N N -0.939 117.845 118.700 0.140 0.000 3.227 48 N HA 0.122 4.881 4.740 0.032 0.000 0.241 48 N C 0.469 176.062 175.510 0.138 0.000 1.480 48 N CA -0.100 53.030 53.050 0.133 0.000 0.886 48 N CB 0.258 38.831 38.487 0.142 0.000 1.406 48 N HN -0.095 nan 8.380 nan 0.000 0.514 49 S N -1.071 114.694 115.700 0.109 0.000 2.440 49 S HA -0.239 4.250 4.470 0.032 0.000 0.240 49 S C 0.786 175.419 174.600 0.055 0.000 1.014 49 S CA 1.412 59.658 58.200 0.077 0.000 0.980 49 S CB -0.469 62.767 63.200 0.059 0.000 0.775 49 S HN 0.655 nan 8.310 nan 0.000 0.499 50 Q N -1.337 118.514 119.800 0.084 0.000 2.164 50 Q HA 0.266 4.625 4.340 0.032 0.000 0.226 50 Q C -1.244 174.599 176.000 -0.261 0.000 0.813 50 Q CA -0.234 55.521 55.803 -0.081 0.000 0.978 50 Q CB 0.733 29.398 28.738 -0.122 0.000 1.149 50 Q HN 0.636 nan 8.270 nan 0.000 0.489 51 W N 0.179 121.486 121.300 0.012 0.000 2.819 51 W HA 0.545 5.224 4.660 0.032 0.000 0.337 51 W C -0.733 175.800 176.519 0.024 0.000 1.077 51 W CA -0.587 56.764 57.345 0.010 0.000 1.226 51 W CB 1.411 30.867 29.460 -0.005 0.000 1.419 51 W HN -0.366 nan 8.180 nan 0.000 0.502 52 V N 3.338 123.407 119.914 0.259 0.000 2.680 52 V HA 0.576 4.715 4.120 0.032 0.000 0.309 52 V C -0.890 175.320 176.094 0.194 0.000 1.052 52 V CA -1.196 61.210 62.300 0.177 0.000 0.908 52 V CB 1.916 33.797 31.823 0.096 0.000 1.001 52 V HN 0.326 nan 8.190 nan 0.000 0.431 53 V N 3.844 123.851 119.914 0.154 0.000 2.513 53 V HA 0.888 5.027 4.120 0.032 0.000 0.299 53 V C -0.064 176.089 176.094 0.099 0.000 1.035 53 V CA 0.531 62.915 62.300 0.140 0.000 0.889 53 V CB 1.902 33.803 31.823 0.129 0.000 0.988 53 V HN 1.065 nan 8.190 nan 0.000 0.440 54 S N 4.389 120.135 115.700 0.076 0.000 2.929 54 S HA 0.876 5.365 4.470 0.032 0.000 0.311 54 S C -0.627 173.965 174.600 -0.013 0.000 1.213 54 S CA 0.006 58.222 58.200 0.026 0.000 0.908 54 S CB 1.475 64.674 63.200 -0.002 0.000 1.287 54 S HN 1.553 nan 8.310 nan 0.000 0.594 55 A N 0.550 123.319 122.820 -0.085 0.000 2.306 55 A HA 0.778 5.117 4.320 0.032 0.000 0.314 55 A C 1.129 178.588 177.584 -0.208 0.000 1.164 55 A CA 0.119 52.065 52.037 -0.152 0.000 0.822 55 A CB 0.597 19.444 19.000 -0.255 0.000 1.130 55 A HN 1.382 nan 8.150 nan 0.000 0.496 56 A N 1.117 123.769 122.820 -0.281 0.000 1.933 56 A HA -0.169 4.170 4.320 0.032 0.000 0.218 56 A C 1.716 179.045 177.584 -0.425 0.000 1.175 56 A CA 1.793 53.541 52.037 -0.481 0.000 0.628 56 A CB -1.002 17.366 19.000 -1.052 0.000 0.814 56 A HN 1.096 nan 8.150 nan 0.000 0.444 57 H N -2.325 116.574 119.070 -0.285 0.000 2.563 57 H HA 0.027 4.602 4.556 0.031 0.000 0.272 57 H C 1.106 176.480 175.328 0.076 0.000 1.005 57 H CA 1.083 57.127 56.048 -0.007 0.000 1.171 57 H CB -0.529 29.319 29.762 0.142 0.000 1.351 57 H HN 0.396 nan 8.280 nan 0.000 0.602 58 c N 0.831 119.328 118.600 -0.171 0.000 2.791 58 c HA 0.097 4.686 4.570 0.032 0.000 0.270 58 c C 0.760 174.933 174.090 0.139 0.000 1.257 58 c CA -0.699 55.632 56.329 0.004 0.000 1.699 58 c CB -1.908 40.564 42.510 -0.062 0.000 1.904 58 c HN 0.577 nan 8.230 nan 0.000 0.603 59 Y N 3.166 123.459 120.300 -0.012 0.000 2.702 59 Y HA 0.292 4.862 4.550 0.034 0.000 0.336 59 Y C 0.321 176.201 175.900 -0.034 0.000 1.235 59 Y CA 0.932 59.030 58.100 -0.004 0.000 1.492 59 Y CB 0.152 38.598 38.460 -0.023 0.000 1.308 59 Y HN 0.312 nan 8.280 nan 0.000 0.589 60 K N 3.110 122.812 120.400 -1.163 0.000 2.639 60 K HA 0.356 4.695 4.320 0.032 0.000 0.279 60 K C -1.445 174.630 176.600 -0.876 0.000 0.976 60 K CA -0.448 55.288 56.287 -0.918 0.000 0.861 60 K CB 0.971 33.070 32.500 -0.667 0.000 1.436 60 K HN 0.728 nan 8.250 nan 0.000 0.400 61 S N 0.422 115.793 115.700 -0.548 0.000 2.632 61 S HA 0.605 5.094 4.470 0.032 0.000 0.271 61 S C 0.675 175.142 174.600 -0.220 0.000 1.260 61 S CA 0.321 58.342 58.200 -0.299 0.000 1.010 61 S CB 1.203 64.317 63.200 -0.144 0.000 0.965 61 S HN 1.346 nan 8.310 nan 0.000 0.534 62 G N 0.983 109.699 108.800 -0.139 0.000 2.324 62 G HA2 -0.190 3.789 3.960 0.032 0.000 0.292 62 G HA3 -0.190 3.789 3.960 0.032 0.000 0.292 62 G C -0.295 174.539 174.900 -0.111 0.000 1.079 62 G CA 0.014 45.048 45.100 -0.111 0.000 1.026 62 G HN 0.804 nan 8.290 nan 0.000 0.506 63 I N -0.107 120.411 120.570 -0.087 0.000 2.385 63 I HA 0.381 4.570 4.170 0.032 0.000 0.294 63 I C 0.529 176.607 176.117 -0.064 0.000 0.988 63 I CA -0.505 60.772 61.300 -0.038 0.000 1.265 63 I CB 1.794 39.797 38.000 0.005 0.000 1.388 63 I HN 0.308 nan 8.210 nan 0.000 0.480 64 Q N 5.566 125.311 119.800 -0.091 0.000 2.331 64 Q HA 0.462 4.821 4.340 0.032 0.000 0.267 64 Q C -1.578 174.323 176.000 -0.165 0.000 1.006 64 Q CA -0.681 55.044 55.803 -0.129 0.000 0.818 64 Q CB 2.187 30.818 28.738 -0.178 0.000 1.276 64 Q HN 0.480 nan 8.270 nan 0.000 0.450 65 V N 4.954 124.796 119.914 -0.119 0.000 2.432 65 V HA 0.410 4.549 4.120 0.032 0.000 0.275 65 V C -0.124 175.920 176.094 -0.084 0.000 1.043 65 V CA -0.311 61.926 62.300 -0.106 0.000 0.925 65 V CB 1.248 33.037 31.823 -0.056 0.000 0.985 65 V HN 0.718 nan 8.190 nan 0.000 0.466 66 R N 5.396 125.831 120.500 -0.108 0.000 2.337 66 R HA 0.571 4.930 4.340 0.032 0.000 0.319 66 R C -1.177 175.160 176.300 0.063 0.000 0.954 66 R CA -0.723 55.361 56.100 -0.027 0.000 0.840 66 R CB 1.333 31.483 30.300 -0.251 0.000 1.164 66 R HN 0.434 nan 8.270 nan 0.000 0.472 70 E N 0.321 120.620 120.200 0.164 0.000 2.313 70 E HA 0.443 4.812 4.350 0.032 0.000 0.272 70 E C 0.059 176.855 176.600 0.327 0.000 1.038 70 E CA -0.192 56.318 56.400 0.182 0.000 0.863 70 E CB 2.594 32.314 29.700 0.034 0.000 1.060 70 E HN 0.211 nan 8.360 nan 0.000 0.402 71 D N 0.378 120.939 120.400 0.269 0.000 2.957 71 D HA -0.063 4.597 4.640 0.032 0.000 0.175 71 D C -0.232 176.273 176.300 0.342 0.000 1.502 71 D CA -0.165 54.022 54.000 0.311 0.000 1.524 71 D CB 0.182 41.071 40.800 0.148 0.000 1.300 71 D HN 0.238 nan 8.370 nan 0.000 0.241 72 N N 1.432 120.229 118.700 0.162 0.000 2.402 72 N HA 0.084 4.843 4.740 0.032 0.000 0.252 72 N C 1.154 176.658 175.510 -0.010 0.000 1.118 72 N CA -0.064 53.046 53.050 0.100 0.000 0.945 72 N CB 0.398 38.924 38.487 0.065 0.000 1.147 72 N HN 0.461 nan 8.380 nan 0.000 0.495 73 I N 0.149 120.620 120.570 -0.165 0.000 3.334 73 I HA 0.012 4.201 4.170 0.032 0.000 0.282 73 I C 0.428 176.450 176.117 -0.159 0.000 1.313 73 I CA 0.509 61.616 61.300 -0.321 0.000 1.396 73 I CB -0.102 37.454 38.000 -0.740 0.000 1.054 73 I HN 0.208 nan 8.210 nan 0.000 0.495 74 N N 0.852 119.510 118.700 -0.070 0.000 2.282 74 N HA 0.228 4.987 4.740 0.032 0.000 0.185 74 N C -0.022 175.491 175.510 0.005 0.000 1.099 74 N CA 0.344 53.378 53.050 -0.026 0.000 0.878 74 N CB 1.736 40.218 38.487 -0.007 0.000 0.993 74 N HN 0.206 nan 8.380 nan 0.000 0.481 75 V N 1.217 121.139 119.914 0.013 0.000 2.789 75 V HA 0.314 4.453 4.120 0.032 0.000 0.311 75 V C -0.062 176.049 176.094 0.030 0.000 1.073 75 V CA -0.897 61.417 62.300 0.023 0.000 0.921 75 V CB 2.914 34.749 31.823 0.020 0.000 1.009 75 V HN -0.283 nan 8.190 nan 0.000 0.426 76 V N 3.765 123.694 119.914 0.025 0.000 2.427 76 V HA 0.209 4.348 4.120 0.032 0.000 0.268 76 V C 0.896 176.985 176.094 -0.010 0.000 1.046 76 V CA 0.264 62.565 62.300 0.002 0.000 0.970 76 V CB 0.654 32.459 31.823 -0.030 0.000 1.001 76 V HN 1.036 nan 8.190 nan 0.000 0.476 77 E N 3.348 123.543 120.200 -0.008 0.000 2.473 77 E HA 0.417 4.786 4.350 0.032 0.000 0.204 77 E C 0.905 177.494 176.600 -0.018 0.000 0.994 77 E CA 0.459 56.856 56.400 -0.005 0.000 0.945 77 E CB 0.948 30.656 29.700 0.013 0.000 0.990 77 E HN 0.964 nan 8.360 nan 0.000 0.493 78 G N 1.297 110.075 108.800 -0.038 0.000 2.617 78 G HA2 -0.158 3.821 3.960 0.032 0.000 0.686 78 G HA3 -0.158 3.821 3.960 0.032 0.000 0.686 78 G C -0.088 174.791 174.900 -0.036 0.000 1.214 78 G CA -0.403 44.669 45.100 -0.047 0.000 0.796 78 G HN 0.056 nan 8.290 nan 0.000 0.654 79 N N -1.554 117.120 118.700 -0.044 0.000 2.962 79 N HA -0.139 4.620 4.740 0.032 0.000 0.206 79 N C 0.436 175.929 175.510 -0.027 0.000 0.907 79 N CA 2.071 55.105 53.050 -0.025 0.000 1.029 79 N CB -0.872 37.614 38.487 -0.001 0.000 1.009 79 N HN 0.929 nan 8.380 nan 0.000 0.587 80 E N 1.274 121.434 120.200 -0.066 0.000 2.343 80 E HA 0.413 4.782 4.350 0.032 0.000 0.269 80 E C 0.035 176.550 176.600 -0.140 0.000 1.047 80 E CA 0.267 56.627 56.400 -0.066 0.000 0.874 80 E CB 0.781 30.413 29.700 -0.115 0.000 1.033 80 E HN 0.118 nan 8.360 nan 0.000 0.409 81 Q N 1.701 121.493 119.800 -0.013 0.000 2.290 81 Q HA 0.349 4.709 4.340 0.032 0.000 0.269 81 Q C -1.310 174.833 176.000 0.239 0.000 1.016 81 Q CA -0.624 55.180 55.803 0.003 0.000 0.754 81 Q CB 1.198 29.954 28.738 0.029 0.000 1.247 81 Q HN 0.371 nan 8.270 nan 0.000 0.451 82 F N 3.443 123.372 119.950 -0.035 0.000 2.404 82 F HA 0.554 5.089 4.527 0.014 0.000 0.354 82 F C 0.109 175.884 175.800 -0.042 0.000 1.122 82 F CA -1.232 56.742 58.000 -0.044 0.000 1.080 82 F CB 0.684 39.657 39.000 -0.045 0.000 1.131 82 F HN 0.338 nan 8.300 nan 0.000 0.471 83 I N 2.026 122.672 120.570 0.126 0.000 2.534 83 I HA 0.232 4.421 4.170 0.032 0.000 0.288 83 I C -0.169 175.942 176.117 -0.010 0.000 1.077 83 I CA -0.582 60.742 61.300 0.041 0.000 1.051 83 I CB 2.177 40.185 38.000 0.014 0.000 1.234 83 I HN 0.319 nan 8.210 nan 0.000 0.425 84 S N 3.585 119.273 115.700 -0.020 0.000 2.576 84 S HA 0.469 4.958 4.470 0.032 0.000 0.276 84 S C 0.316 174.879 174.600 -0.063 0.000 1.339 84 S CA -0.622 57.552 58.200 -0.043 0.000 1.039 84 S CB 1.221 64.399 63.200 -0.036 0.000 0.902 84 S HN 0.686 nan 8.310 nan 0.000 0.516 85 A N 1.854 124.633 122.820 -0.068 0.000 2.366 85 A HA 0.427 4.766 4.320 0.032 0.000 0.272 85 A C 1.202 178.738 177.584 -0.079 0.000 1.135 85 A CA -0.363 51.624 52.037 -0.082 0.000 0.804 85 A CB 0.170 19.133 19.000 -0.061 0.000 1.064 85 A HN 0.891 nan 8.150 nan 0.000 0.499 86 S N 1.389 117.022 115.700 -0.112 0.000 2.470 86 S HA 0.168 4.657 4.470 0.032 0.000 0.222 86 S C 0.446 175.007 174.600 -0.065 0.000 1.024 86 S CA 0.605 58.751 58.200 -0.090 0.000 0.931 86 S CB -0.308 62.821 63.200 -0.117 0.000 0.791 86 S HN 0.917 nan 8.310 nan 0.000 0.513 87 K N -0.114 120.239 120.400 -0.077 0.000 2.589 87 K HA 0.508 4.847 4.320 0.032 0.000 0.265 87 K C -1.861 174.759 176.600 0.033 0.000 0.935 87 K CA -0.620 55.663 56.287 -0.006 0.000 0.850 87 K CB 1.232 33.734 32.500 0.002 0.000 1.372 87 K HN -0.064 nan 8.250 nan 0.000 0.420 88 S N 2.611 118.391 115.700 0.133 0.000 2.478 88 S HA 0.504 4.993 4.470 0.032 0.000 0.312 88 S C -0.364 174.353 174.600 0.194 0.000 1.094 88 S CA -0.796 57.526 58.200 0.203 0.000 1.081 88 S CB 0.511 63.911 63.200 0.334 0.000 1.007 88 S HN 0.491 nan 8.310 nan 0.000 0.475 89 I N 3.370 124.064 120.570 0.207 0.000 2.388 89 I HA 0.269 4.458 4.170 0.032 0.000 0.281 89 I C -0.436 175.810 176.117 0.214 0.000 1.046 89 I CA -0.665 60.748 61.300 0.189 0.000 1.187 89 I CB 1.041 39.169 38.000 0.213 0.000 1.351 89 I HN 0.264 nan 8.210 nan 0.000 0.472 90 V N 5.329 125.294 119.914 0.086 0.000 2.686 90 V HA 0.033 4.172 4.120 0.032 0.000 0.295 90 V C 0.785 176.955 176.094 0.127 0.000 1.055 90 V CA -0.389 61.934 62.300 0.038 0.000 1.050 90 V CB 0.814 32.558 31.823 -0.130 0.000 0.984 90 V HN 0.577 nan 8.190 nan 0.000 0.482 91 H N 6.891 125.944 119.070 -0.029 0.000 3.034 91 H HA 0.028 4.603 4.556 0.031 0.000 0.324 91 H C -1.704 173.607 175.328 -0.028 0.000 1.015 91 H CA -1.099 54.834 56.048 -0.192 0.000 1.429 91 H CB 1.510 30.956 29.762 -0.527 0.000 1.429 91 H HN 0.406 nan 8.280 nan 0.000 0.585 92 P HA -0.100 nan 4.420 nan 0.000 0.218 92 P C 0.765 178.143 177.300 0.129 0.000 1.146 92 P CA 1.296 64.404 63.100 0.013 0.000 0.813 92 P CB 0.392 32.066 31.700 -0.043 0.000 0.778 93 S N -2.780 113.118 115.700 0.330 0.000 2.572 93 S HA 0.078 4.567 4.470 0.032 0.000 0.228 93 S C 0.216 174.905 174.600 0.149 0.000 0.963 93 S CA -0.537 57.793 58.200 0.218 0.000 0.939 93 S CB -0.791 62.527 63.200 0.197 0.000 0.804 93 S HN 0.138 nan 8.310 nan 0.000 0.480 94 Y N 3.924 124.263 120.300 0.065 0.000 2.620 94 Y HA 0.220 4.790 4.550 0.033 0.000 0.330 94 Y C 0.100 175.994 175.900 -0.011 0.000 1.186 94 Y CA -0.453 57.643 58.100 -0.007 0.000 1.467 94 Y CB 0.188 38.651 38.460 0.006 0.000 1.262 94 Y HN 0.052 nan 8.280 nan 0.000 0.550 95 N N 3.727 122.043 118.700 -0.640 0.000 2.443 95 N HA 0.076 4.835 4.740 0.032 0.000 0.269 95 N C 0.220 175.198 175.510 -0.886 0.000 0.985 95 N CA 0.237 52.921 53.050 -0.610 0.000 0.921 95 N CB 1.514 39.826 38.487 -0.291 0.000 1.195 95 N HN 0.787 nan 8.380 nan 0.000 0.492 96 S N 2.748 117.938 115.700 -0.850 0.000 2.474 96 S HA -0.056 4.433 4.470 0.032 0.000 0.235 96 S C 1.081 175.509 174.600 -0.286 0.000 0.997 96 S CA 0.726 58.613 58.200 -0.521 0.000 0.949 96 S CB -0.222 62.846 63.200 -0.219 0.000 0.766 96 S HN 0.675 nan 8.310 nan 0.000 0.517 97 N N 1.104 119.640 118.700 -0.274 0.000 2.290 97 N HA -0.020 4.739 4.740 0.032 0.000 0.179 97 N C 1.678 177.032 175.510 -0.260 0.000 1.016 97 N CA 1.452 54.371 53.050 -0.219 0.000 0.871 97 N CB -0.039 38.345 38.487 -0.171 0.000 0.987 97 N HN 0.714 nan 8.380 nan 0.000 0.431 98 T N -1.769 112.625 114.554 -0.265 0.000 2.990 98 T HA 0.268 4.637 4.350 0.032 0.000 0.250 98 T C 0.886 175.401 174.700 -0.308 0.000 1.041 98 T CA -0.183 61.750 62.100 -0.278 0.000 1.010 98 T CB 0.189 68.951 68.868 -0.177 0.000 1.003 98 T HN 0.128 nan 8.240 nan 0.000 0.499 99 L N 0.275 121.350 121.223 -0.248 0.000 4.291 99 L HA -0.172 4.187 4.340 0.032 0.000 0.413 99 L C 0.141 177.051 176.870 0.067 0.000 1.162 99 L CA 0.158 54.958 54.840 -0.067 0.000 0.961 99 L CB -2.386 39.571 42.059 -0.170 0.000 2.095 99 L HN 0.423 nan 8.230 nan 0.000 0.838 100 N N 1.558 120.252 118.700 -0.010 0.000 2.518 100 N HA 0.173 4.933 4.740 0.032 0.000 0.266 100 N C 0.627 176.182 175.510 0.075 0.000 1.196 100 N CA 1.018 54.096 53.050 0.047 0.000 0.947 100 N CB 0.279 38.763 38.487 -0.004 0.000 1.098 100 N HN 0.276 nan 8.380 nan 0.000 0.450 101 N N 0.264 119.005 118.700 0.068 0.000 2.758 101 N HA -0.218 4.541 4.740 0.032 0.000 0.248 101 N C -1.563 173.922 175.510 -0.041 0.000 1.076 101 N CA 0.511 53.501 53.050 -0.099 0.000 0.696 101 N CB -0.992 37.329 38.487 -0.277 0.000 0.979 101 N HN 0.597 nan 8.380 nan 0.000 0.550 102 D N 1.255 121.689 120.400 0.057 0.000 2.608 102 D HA 0.362 5.021 4.640 0.032 0.000 0.224 102 D C -0.423 175.806 176.300 -0.118 0.000 1.123 102 D CA 0.123 54.165 54.000 0.070 0.000 1.030 102 D CB 0.027 40.974 40.800 0.245 0.000 1.093 102 D HN 0.474 nan 8.370 nan 0.000 0.497 103 I N 1.789 122.215 120.570 -0.241 0.000 2.722 103 I HA 0.452 4.641 4.170 0.032 0.000 0.295 103 I C -1.792 174.275 176.117 -0.083 0.000 1.161 103 I CA -0.940 60.234 61.300 -0.210 0.000 1.032 103 I CB 1.821 39.557 38.000 -0.439 0.000 1.244 103 I HN 0.138 nan 8.210 nan 0.000 0.421 104 M N 6.882 126.508 119.600 0.044 0.000 2.470 104 M HA 0.521 5.020 4.480 0.032 0.000 0.285 104 M C -2.368 174.067 176.300 0.224 0.000 1.213 104 M CA -0.682 54.707 55.300 0.148 0.000 0.901 104 M CB 2.103 34.742 32.600 0.066 0.000 1.718 104 M HN 0.476 nan 8.290 nan 0.000 0.469 105 L N 4.600 125.996 121.223 0.289 0.000 2.322 105 L HA 0.642 5.001 4.340 0.032 0.000 0.281 105 L C -0.979 176.095 176.870 0.340 0.000 1.014 105 L CA -0.222 54.810 54.840 0.320 0.000 0.815 105 L CB 1.848 44.064 42.059 0.260 0.000 1.247 105 L HN 0.637 nan 8.230 nan 0.000 0.421 106 I N 3.196 123.939 120.570 0.288 0.000 2.406 106 I HA 0.379 4.568 4.170 0.032 0.000 0.290 106 I C -0.094 175.925 176.117 -0.164 0.000 0.999 106 I CA -0.730 60.625 61.300 0.091 0.000 1.124 106 I CB 1.699 39.725 38.000 0.043 0.000 1.289 106 I HN 0.482 nan 8.210 nan 0.000 0.441 107 K N 7.064 127.149 120.400 -0.526 0.000 2.183 107 K HA 0.550 4.889 4.320 0.032 0.000 0.274 107 K C -0.905 175.369 176.600 -0.543 0.000 1.009 107 K CA -0.589 55.032 56.287 -1.110 0.000 0.888 107 K CB 1.043 32.695 32.500 -1.414 0.000 1.078 107 K HN 0.559 nan 8.250 nan 0.000 0.459 108 L N 4.613 125.551 121.223 -0.474 0.000 2.371 108 L HA 0.151 4.510 4.340 0.032 0.000 0.272 108 L C 1.607 178.348 176.870 -0.214 0.000 1.124 108 L CA -0.124 54.566 54.840 -0.251 0.000 0.816 108 L CB 0.959 42.916 42.059 -0.170 0.000 1.129 108 L HN 0.787 nan 8.230 nan 0.000 0.448 109 K N 1.018 121.336 120.400 -0.137 0.000 2.209 109 K HA -0.058 4.282 4.320 0.032 0.000 0.204 109 K C 0.122 176.673 176.600 -0.082 0.000 1.048 109 K CA 0.860 57.087 56.287 -0.101 0.000 0.940 109 K CB 0.288 32.749 32.500 -0.066 0.000 0.729 109 K HN 0.655 nan 8.250 nan 0.000 0.451 110 S N -0.925 114.730 115.700 -0.074 0.000 2.569 110 S HA 0.549 5.038 4.470 0.032 0.000 0.280 110 S C -1.374 173.195 174.600 -0.051 0.000 1.111 110 S CA -0.887 57.282 58.200 -0.051 0.000 0.887 110 S CB 1.906 65.088 63.200 -0.030 0.000 1.095 110 S HN 0.309 nan 8.310 nan 0.000 0.476 111 A N 1.353 124.153 122.820 -0.033 0.000 2.440 111 A HA 0.666 5.006 4.320 0.032 0.000 0.251 111 A C 0.532 178.112 177.584 -0.006 0.000 1.089 111 A CA -0.184 51.841 52.037 -0.018 0.000 0.779 111 A CB -0.258 18.742 19.000 -0.001 0.000 1.022 111 A HN 1.096 nan 8.150 nan 0.000 0.492 112 A N 2.118 124.941 122.820 0.004 0.000 2.386 112 A HA 0.503 4.842 4.320 0.032 0.000 0.248 112 A C 0.786 178.382 177.584 0.019 0.000 1.082 112 A CA 0.281 52.327 52.037 0.015 0.000 0.789 112 A CB 0.163 19.180 19.000 0.029 0.000 1.025 112 A HN 1.343 nan 8.150 nan 0.000 0.490 113 S N 1.869 117.579 115.700 0.016 0.000 2.399 113 S HA 0.428 4.917 4.470 0.032 0.000 0.301 113 S C -0.151 174.462 174.600 0.022 0.000 1.093 113 S CA -0.544 57.664 58.200 0.015 0.000 1.077 113 S CB -0.943 62.261 63.200 0.005 0.000 0.980 113 S HN 0.479 nan 8.310 nan 0.000 0.494 114 L N 5.628 126.868 121.223 0.028 0.000 2.380 114 L HA 0.401 4.760 4.340 0.032 0.000 0.273 114 L C 0.439 177.326 176.870 0.028 0.000 1.138 114 L CA -0.391 54.470 54.840 0.035 0.000 0.832 114 L CB 0.269 42.352 42.059 0.041 0.000 1.124 114 L HN 0.823 nan 8.230 nan 0.000 0.454 115 N N -0.731 117.988 118.700 0.030 0.000 3.526 115 N HA 0.086 4.846 4.740 0.032 0.000 0.328 115 N C 0.168 175.695 175.510 0.028 0.000 1.601 115 N CA -0.279 52.786 53.050 0.024 0.000 0.834 115 N CB 0.605 39.102 38.487 0.017 0.000 1.983 115 N HN 0.210 nan 8.380 nan 0.000 0.579 116 S N -0.992 114.721 115.700 0.022 0.000 2.382 116 S HA -0.046 4.443 4.470 0.032 0.000 0.228 116 S C 1.149 175.761 174.600 0.022 0.000 1.027 116 S CA 1.252 59.465 58.200 0.022 0.000 0.991 116 S CB -0.322 62.888 63.200 0.016 0.000 0.823 116 S HN 0.497 nan 8.310 nan 0.000 0.469 117 R N -0.397 120.114 120.500 0.019 0.000 2.300 117 R HA 0.269 4.628 4.340 0.032 0.000 0.199 117 R C -0.541 175.773 176.300 0.023 0.000 0.920 117 R CA 0.159 56.268 56.100 0.016 0.000 1.046 117 R CB 0.660 30.969 30.300 0.014 0.000 0.984 117 R HN 0.216 nan 8.270 nan 0.000 0.493 118 V N 1.199 121.133 119.914 0.034 0.000 2.385 118 V HA 0.574 4.713 4.120 0.032 0.000 0.277 118 V C -0.710 175.422 176.094 0.062 0.000 1.012 118 V CA -0.732 61.597 62.300 0.048 0.000 0.832 118 V CB 1.268 33.118 31.823 0.046 0.000 1.028 118 V HN 0.195 nan 8.190 nan 0.000 0.436 119 A N 3.402 126.274 122.820 0.086 0.000 2.469 119 A HA 0.970 5.309 4.320 0.032 0.000 0.299 119 A C 0.002 177.680 177.584 0.156 0.000 1.098 119 A CA -0.387 51.714 52.037 0.107 0.000 0.737 119 A CB 2.035 21.097 19.000 0.103 0.000 1.312 119 A HN 0.885 nan 8.150 nan 0.000 0.414 120 S N 0.734 116.511 115.700 0.129 0.000 2.652 120 S HA 0.716 5.205 4.470 0.032 0.000 0.270 120 S C -0.090 174.570 174.600 0.100 0.000 1.243 120 S CA -0.537 57.739 58.200 0.125 0.000 0.999 120 S CB 1.071 64.324 63.200 0.088 0.000 0.973 120 S HN 0.894 nan 8.310 nan 0.000 0.544 121 I N 1.443 122.025 120.570 0.021 0.000 2.474 121 I HA 0.393 4.582 4.170 0.032 0.000 0.294 121 I C -0.228 175.838 176.117 -0.085 0.000 1.005 121 I CA -0.464 60.758 61.300 -0.130 0.000 1.113 121 I CB 1.934 39.617 38.000 -0.529 0.000 1.289 121 I HN 0.822 nan 8.210 nan 0.000 0.436 122 S N 6.922 122.577 115.700 -0.074 0.000 2.572 122 S HA 0.390 4.879 4.470 0.032 0.000 0.279 122 S C 0.076 174.650 174.600 -0.044 0.000 1.341 122 S CA -0.453 57.722 58.200 -0.042 0.000 1.043 122 S CB 0.673 63.855 63.200 -0.030 0.000 0.887 122 S HN 0.425 nan 8.310 nan 0.000 0.516 123 L N 4.376 125.589 121.223 -0.018 0.000 2.395 123 L HA 0.379 4.738 4.340 0.032 0.000 0.269 123 L C -1.713 175.156 176.870 -0.003 0.000 1.133 123 L CA -1.941 52.898 54.840 -0.001 0.000 0.812 123 L CB 0.348 42.416 42.059 0.016 0.000 1.125 123 L HN 0.415 nan 8.230 nan 0.000 0.452 124 P HA 0.127 nan 4.420 nan 0.000 0.274 124 P C -0.673 176.628 177.300 0.002 0.000 1.231 124 P CA -0.315 62.783 63.100 -0.003 0.000 0.790 124 P CB 0.983 32.682 31.700 -0.001 0.000 0.951 128 c N 2.014 120.588 118.600 -0.044 0.000 2.656 128 c HA 0.830 5.419 4.570 0.032 0.000 0.391 128 c C 1.463 175.493 174.090 -0.100 0.000 1.300 128 c CA 0.211 56.498 56.329 -0.069 0.000 2.302 128 c CB -0.121 42.351 42.510 -0.064 0.000 2.655 128 c HN 1.137 nan 8.230 nan 0.000 0.656 129 A N 2.125 124.850 122.820 -0.159 0.000 2.293 129 A HA 0.665 5.004 4.320 0.032 0.000 0.302 129 A C 0.368 177.840 177.584 -0.186 0.000 1.119 129 A CA -0.144 51.786 52.037 -0.178 0.000 0.823 129 A CB 0.387 19.243 19.000 -0.240 0.000 1.097 129 A HN 1.096 nan 8.150 nan 0.000 0.491 133 G N 0.313 109.064 108.800 -0.081 0.000 2.217 133 G HA2 -0.109 3.870 3.960 0.032 0.000 0.246 133 G HA3 -0.109 3.870 3.960 0.032 0.000 0.246 133 G C 0.526 175.381 174.900 -0.075 0.000 0.990 133 G CA 0.713 45.770 45.100 -0.071 0.000 0.627 133 G HN 1.728 nan 8.290 nan 0.000 0.522 134 T N 1.615 116.113 114.554 -0.093 0.000 2.834 134 T HA 0.453 4.822 4.350 0.032 0.000 0.298 134 T C 0.345 174.993 174.700 -0.086 0.000 0.966 134 T CA 0.407 62.453 62.100 -0.091 0.000 1.141 134 T CB 1.479 70.276 68.868 -0.118 0.000 0.905 134 T HN 0.417 nan 8.240 nan 0.000 0.535 135 Q N 1.677 121.443 119.800 -0.057 0.000 2.288 135 Q HA 0.439 4.798 4.340 0.032 0.000 0.254 135 Q C -0.945 175.035 176.000 -0.033 0.000 0.932 135 Q CA -0.069 55.711 55.803 -0.037 0.000 0.902 135 Q CB 0.436 29.169 28.738 -0.008 0.000 1.203 135 Q HN 0.816 nan 8.270 nan 0.000 0.415 136 c N 2.390 120.975 118.600 -0.024 0.000 3.080 136 c HA 0.660 5.249 4.570 0.032 0.000 0.307 136 c C -1.260 172.842 174.090 0.019 0.000 1.311 136 c CA -1.069 55.249 56.329 -0.018 0.000 1.533 136 c CB 1.253 43.731 42.510 -0.054 0.000 1.970 136 c HN 0.827 nan 8.230 nan 0.000 0.467 137 L N 2.237 123.480 121.223 0.033 0.000 2.305 137 L HA 0.781 5.140 4.340 0.032 0.000 0.284 137 L C -1.080 175.813 176.870 0.039 0.000 1.013 137 L CA 0.061 54.935 54.840 0.056 0.000 0.819 137 L CB 0.500 42.611 42.059 0.087 0.000 1.227 137 L HN 0.523 nan 8.230 nan 0.000 0.417 138 I N 4.097 124.678 120.570 0.018 0.000 2.493 138 I HA 0.727 4.916 4.170 0.032 0.000 0.298 138 I C -0.133 175.965 176.117 -0.031 0.000 0.998 138 I CA 0.092 61.401 61.300 0.016 0.000 1.137 138 I CB 2.097 40.119 38.000 0.037 0.000 1.310 138 I HN 0.722 nan 8.210 nan 0.000 0.445 139 S N 2.464 118.139 115.700 -0.042 0.000 2.607 139 S HA 1.025 5.514 4.470 0.032 0.000 0.273 139 S C -0.506 173.991 174.600 -0.172 0.000 1.148 139 S CA -0.506 57.595 58.200 -0.164 0.000 0.833 139 S CB 2.116 65.173 63.200 -0.238 0.000 1.130 139 S HN 1.237 nan 8.310 nan 0.000 0.470 140 G N -0.425 108.179 108.800 -0.326 0.000 2.313 140 G HA2 0.391 4.370 3.960 0.032 0.000 0.296 140 G HA3 0.391 4.370 3.960 0.032 0.000 0.296 140 G C -1.545 173.131 174.900 -0.373 0.000 1.356 140 G CA -0.784 44.145 45.100 -0.284 0.000 0.833 140 G HN 0.645 nan 8.290 nan 0.000 0.552 141 W N 1.258 122.523 121.300 -0.059 0.000 2.862 141 W HA 0.417 5.084 4.660 0.013 0.000 0.426 141 W C 0.985 177.555 176.519 0.086 0.000 0.950 141 W CA -0.156 57.115 57.345 -0.122 0.000 2.150 141 W CB 0.924 30.082 29.460 -0.504 0.000 1.161 141 W HN 0.807 nan 8.180 nan 0.000 0.696 142 G N 1.105 110.106 108.800 0.335 0.000 2.621 142 G HA2 -0.041 3.938 3.960 0.032 0.000 0.271 142 G HA3 -0.041 3.938 3.960 0.032 0.000 0.271 142 G C 0.045 175.170 174.900 0.374 0.000 1.236 142 G CA -0.438 44.929 45.100 0.444 0.000 0.958 142 G HN -0.050 nan 8.290 nan 0.000 0.512 143 N N -0.727 118.142 118.700 0.281 0.000 2.293 143 N HA -0.036 4.723 4.740 0.032 0.000 0.253 143 N C 1.494 176.979 175.510 -0.042 0.000 1.248 143 N CA 0.870 53.830 53.050 -0.151 0.000 0.845 143 N CB 0.886 39.255 38.487 -0.197 0.000 1.073 143 N HN 0.496 nan 8.380 nan 0.000 0.464 144 T N -0.541 113.964 114.554 -0.082 0.000 3.054 144 T HA 0.246 4.615 4.350 0.032 0.000 0.255 144 T C 0.211 174.887 174.700 -0.040 0.000 1.035 144 T CA 0.094 62.174 62.100 -0.034 0.000 0.941 144 T CB 0.071 68.928 68.868 -0.018 0.000 1.026 144 T HN 0.354 nan 8.240 nan 0.000 0.533 145 K N 0.767 121.129 120.400 -0.064 0.000 2.270 145 K HA 0.566 4.905 4.320 0.032 0.000 0.255 145 K C 0.398 176.979 176.600 -0.032 0.000 0.936 145 K CA -0.608 55.651 56.287 -0.046 0.000 0.809 145 K CB 2.015 34.481 32.500 -0.057 0.000 1.131 145 K HN -0.119 nan 8.250 nan 0.000 0.427 146 S N 0.448 116.139 115.700 -0.016 0.000 2.383 146 S HA -0.039 4.450 4.470 0.032 0.000 0.227 146 S C 0.379 174.976 174.600 -0.006 0.000 1.026 146 S CA 0.746 58.944 58.200 -0.004 0.000 0.981 146 S CB 0.161 63.362 63.200 0.002 0.000 0.818 146 S HN 0.506 nan 8.310 nan 0.000 0.472 147 S N 0.257 115.950 115.700 -0.012 0.000 2.519 147 S HA 0.673 5.162 4.470 0.032 0.000 0.309 147 S C 0.243 174.830 174.600 -0.021 0.000 1.100 147 S CA -0.244 57.949 58.200 -0.011 0.000 1.059 147 S CB 1.570 64.767 63.200 -0.006 0.000 1.008 147 S HN 0.708 nan 8.310 nan 0.000 0.478 148 G N 2.304 111.090 108.800 -0.022 0.000 2.685 148 G HA2 -0.067 3.912 3.960 0.032 0.000 0.387 148 G HA3 -0.067 3.912 3.960 0.032 0.000 0.387 148 G C -0.755 174.106 174.900 -0.064 0.000 1.324 148 G CA -0.710 44.371 45.100 -0.032 0.000 0.878 148 G HN 0.799 nan 8.290 nan 0.000 0.527 149 T N -0.073 114.431 114.554 -0.084 0.000 2.861 149 T HA 0.723 5.092 4.350 0.032 0.000 0.287 149 T C -0.403 174.180 174.700 -0.196 0.000 1.003 149 T CA 0.348 62.341 62.100 -0.179 0.000 0.977 149 T CB 1.718 70.504 68.868 -0.136 0.000 0.996 149 T HN 1.621 nan 8.240 nan 0.000 0.448 150 S N 2.460 117.959 115.700 -0.335 0.000 2.461 150 S HA 0.444 4.933 4.470 0.032 0.000 0.245 150 S C -1.774 172.672 174.600 -0.256 0.000 1.039 150 S CA -0.617 57.461 58.200 -0.203 0.000 1.077 150 S CB 0.120 63.263 63.200 -0.095 0.000 1.171 150 S HN 0.524 nan 8.310 nan 0.000 0.433 151 Y N 4.781 125.120 120.300 0.065 0.000 2.313 151 Y HA 0.501 5.062 4.550 0.019 0.000 0.332 151 Y C -1.393 174.555 175.900 0.079 0.000 1.071 151 Y CA -1.603 56.548 58.100 0.085 0.000 1.169 151 Y CB 0.701 39.223 38.460 0.103 0.000 1.192 151 Y HN 0.484 nan 8.280 nan 0.000 0.487 152 P HA 0.163 nan 4.420 nan 0.000 0.276 152 P C -0.426 177.000 177.300 0.209 0.000 1.252 152 P CA -0.273 62.937 63.100 0.183 0.000 0.802 152 P CB 1.770 33.557 31.700 0.144 0.000 1.035 153 D N -0.766 119.732 120.400 0.163 0.000 2.262 153 D HA 0.030 4.689 4.640 0.032 0.000 0.212 153 D C 0.799 177.238 176.300 0.231 0.000 0.964 153 D CA 0.906 54.989 54.000 0.138 0.000 0.875 153 D CB 0.374 41.227 40.800 0.089 0.000 0.996 153 D HN 0.265 nan 8.370 nan 0.000 0.497 154 V N -0.264 119.790 119.914 0.234 0.000 2.834 154 V HA 0.428 4.567 4.120 0.032 0.000 0.313 154 V C 0.011 176.176 176.094 0.118 0.000 1.060 154 V CA -1.220 61.231 62.300 0.252 0.000 0.989 154 V CB 1.881 33.770 31.823 0.111 0.000 1.041 154 V HN -0.130 nan 8.190 nan 0.000 0.459 155 L N 3.218 124.385 121.223 -0.094 0.000 2.455 155 L HA 0.375 4.734 4.340 0.032 0.000 0.272 155 L C 0.239 176.847 176.870 -0.437 0.000 1.174 155 L CA 0.727 55.144 54.840 -0.706 0.000 0.869 155 L CB -0.159 41.458 42.059 -0.738 0.000 1.130 155 L HN 0.742 nan 8.230 nan 0.000 0.474 156 K N 3.912 124.031 120.400 -0.470 0.000 2.156 156 K HA 0.518 4.858 4.320 0.032 0.000 0.250 156 K C -0.998 175.348 176.600 -0.424 0.000 0.955 156 K CA -0.408 55.668 56.287 -0.352 0.000 0.855 156 K CB 1.660 34.026 32.500 -0.223 0.000 1.101 156 K HN 0.614 nan 8.250 nan 0.000 0.434 157 c N 1.627 119.876 118.600 -0.586 0.000 2.707 157 c HA 0.721 5.311 4.570 0.032 0.000 0.313 157 c C -1.022 172.719 174.090 -0.582 0.000 1.209 157 c CA -0.797 55.130 56.329 -0.671 0.000 1.635 157 c CB 1.338 43.258 42.510 -0.984 0.000 2.206 157 c HN 0.764 nan 8.230 nan 0.000 0.485 158 L N 2.525 123.617 121.223 -0.218 0.000 2.543 158 L HA 0.484 4.843 4.340 0.032 0.000 0.265 158 L C -1.131 175.818 176.870 0.131 0.000 0.945 158 L CA -0.158 54.702 54.840 0.034 0.000 0.869 158 L CB 1.153 43.242 42.059 0.050 0.000 1.294 158 L HN 0.634 nan 8.230 nan 0.000 0.405 159 K N 4.069 124.609 120.400 0.232 0.000 2.211 159 K HA 0.867 5.206 4.320 0.032 0.000 0.275 159 K C -0.851 175.893 176.600 0.239 0.000 1.024 159 K CA -0.341 56.063 56.287 0.195 0.000 0.887 159 K CB 1.652 34.265 32.500 0.190 0.000 1.084 159 K HN 0.703 nan 8.250 nan 0.000 0.463 160 A N 4.344 127.243 122.820 0.132 0.000 2.515 160 A HA 0.637 4.976 4.320 0.032 0.000 0.298 160 A C -2.776 174.758 177.584 -0.083 0.000 1.059 160 A CA -1.598 50.465 52.037 0.044 0.000 0.698 160 A CB 1.578 20.621 19.000 0.072 0.000 1.289 160 A HN 0.444 nan 8.150 nan 0.000 0.404 161 P HA 0.514 nan 4.420 nan 0.000 0.287 161 P C -0.711 176.508 177.300 -0.135 0.000 1.270 161 P CA -0.365 62.640 63.100 -0.159 0.000 0.844 161 P CB 1.096 32.687 31.700 -0.182 0.000 1.068 162 I N 2.486 122.987 120.570 -0.114 0.000 2.496 162 I HA 0.130 4.319 4.170 0.032 0.000 0.285 162 I C 0.925 177.003 176.117 -0.064 0.000 1.080 162 I CA -0.411 60.836 61.300 -0.088 0.000 1.404 162 I CB 0.212 38.073 38.000 -0.232 0.000 1.403 162 I HN 0.107 nan 8.210 nan 0.000 0.539 163 L N 5.134 126.355 121.223 -0.004 0.000 2.439 163 L HA 0.313 4.672 4.340 0.032 0.000 0.259 163 L C 0.825 177.694 176.870 -0.002 0.000 1.129 163 L CA -0.583 54.250 54.840 -0.013 0.000 0.803 163 L CB 1.107 43.167 42.059 0.002 0.000 1.161 163 L HN 0.680 nan 8.230 nan 0.000 0.462 164 S N -0.869 114.825 115.700 -0.009 0.000 2.584 164 S HA 0.021 4.510 4.470 0.032 0.000 0.270 164 S C 0.499 175.108 174.600 0.015 0.000 1.346 164 S CA -0.613 57.584 58.200 -0.005 0.000 1.018 164 S CB 0.990 64.185 63.200 -0.008 0.000 0.899 164 S HN 0.578 nan 8.310 nan 0.000 0.542 165 D N 1.350 121.761 120.400 0.017 0.000 2.144 165 D HA -0.092 4.567 4.640 0.032 0.000 0.199 165 D C 2.336 178.653 176.300 0.027 0.000 0.984 165 D CA 1.807 55.826 54.000 0.031 0.000 0.834 165 D CB -0.683 40.134 40.800 0.028 0.000 0.955 165 D HN 0.734 nan 8.370 nan 0.000 0.465 166 S N -0.070 115.640 115.700 0.018 0.000 2.356 166 S HA -0.127 4.362 4.470 0.032 0.000 0.223 166 S C 2.168 176.779 174.600 0.018 0.000 1.032 166 S CA 1.404 59.614 58.200 0.017 0.000 1.005 166 S CB -0.438 62.769 63.200 0.011 0.000 0.867 166 S HN 0.040 nan 8.310 nan 0.000 0.449 167 S N 0.659 116.368 115.700 0.015 0.000 2.382 167 S HA -0.104 4.385 4.470 0.032 0.000 0.228 167 S C 2.157 176.768 174.600 0.019 0.000 1.027 167 S CA 0.957 59.165 58.200 0.015 0.000 0.991 167 S CB -0.999 62.206 63.200 0.008 0.000 0.823 167 S HN 0.752 nan 8.310 nan 0.000 0.469 168 c N 2.291 120.906 118.600 0.025 0.000 2.436 168 c HA -0.071 4.518 4.570 0.032 0.000 0.277 168 c C 2.461 176.570 174.090 0.030 0.000 1.241 168 c CA 1.035 57.380 56.329 0.027 0.000 1.721 168 c CB -1.066 41.472 42.510 0.046 0.000 2.043 168 c HN 0.553 nan 8.230 nan 0.000 0.472 169 K N 0.402 120.824 120.400 0.038 0.000 2.211 169 K HA -0.057 4.283 4.320 0.032 0.000 0.203 169 K C 2.127 178.751 176.600 0.040 0.000 1.050 169 K CA 1.595 57.909 56.287 0.045 0.000 0.945 169 K CB -0.182 32.343 32.500 0.042 0.000 0.732 169 K HN 0.429 nan 8.250 nan 0.000 0.451 170 S N 0.623 116.341 115.700 0.031 0.000 2.436 170 S HA -0.008 4.481 4.470 0.032 0.000 0.228 170 S C 1.931 176.549 174.600 0.030 0.000 1.014 170 S CA 0.912 59.129 58.200 0.028 0.000 0.950 170 S CB 0.141 63.354 63.200 0.022 0.000 0.784 170 S HN 0.408 nan 8.310 nan 0.000 0.504 171 A N 0.650 123.487 122.820 0.029 0.000 2.095 171 A HA 0.305 4.644 4.320 0.032 0.000 0.212 171 A C 1.221 178.829 177.584 0.039 0.000 1.162 171 A CA 0.019 52.073 52.037 0.029 0.000 0.753 171 A CB -0.127 18.884 19.000 0.019 0.000 0.840 171 A HN 0.337 nan 8.150 nan 0.000 0.468 172 S N 0.054 115.784 115.700 0.050 0.000 2.528 172 S HA 0.310 4.799 4.470 0.032 0.000 0.277 172 S C 1.186 175.858 174.600 0.119 0.000 1.297 172 S CA 0.076 58.332 58.200 0.094 0.000 1.052 172 S CB 0.786 64.057 63.200 0.118 0.000 0.917 172 S HN 0.407 nan 8.310 nan 0.000 0.492 173 S N 4.235 120.022 115.700 0.145 0.000 2.335 173 S HA 0.132 4.621 4.470 0.032 0.000 0.217 173 S C 1.122 175.781 174.600 0.099 0.000 1.032 173 S CA 0.731 58.994 58.200 0.104 0.000 0.985 173 S CB -0.544 62.712 63.200 0.094 0.000 0.896 173 S HN 0.968 nan 8.310 nan 0.000 0.445 174 A N 1.293 124.194 122.820 0.136 0.000 2.327 174 A HA 0.519 4.858 4.320 0.032 0.000 0.255 174 A C 0.189 177.844 177.584 0.119 0.000 1.099 174 A CA -0.474 51.587 52.037 0.041 0.000 0.801 174 A CB -0.142 18.747 19.000 -0.185 0.000 1.062 174 A HN 0.489 nan 8.150 nan 0.000 0.496 175 I N 0.934 121.531 120.570 0.045 0.000 2.618 175 I HA 0.135 4.324 4.170 0.032 0.000 0.284 175 I C -0.761 175.455 176.117 0.166 0.000 1.146 175 I CA -0.268 61.079 61.300 0.078 0.000 1.425 175 I CB 0.133 38.147 38.000 0.024 0.000 1.383 175 I HN 0.320 nan 8.210 nan 0.000 0.562 176 I N 7.557 128.228 120.570 0.167 0.000 2.312 176 I HA 0.195 4.384 4.170 0.032 0.000 0.290 176 I C 0.680 176.873 176.117 0.127 0.000 1.008 176 I CA -0.235 61.180 61.300 0.192 0.000 1.226 176 I CB 1.007 39.091 38.000 0.141 0.000 1.371 176 I HN 0.595 nan 8.210 nan 0.000 0.468 177 T N 1.544 116.176 114.554 0.131 0.000 2.862 177 T HA 0.207 4.576 4.350 0.032 0.000 0.276 177 T C 1.271 176.024 174.700 0.087 0.000 0.974 177 T CA -0.356 61.797 62.100 0.088 0.000 0.966 177 T CB 1.155 70.068 68.868 0.074 0.000 1.072 177 T HN 0.586 nan 8.240 nan 0.000 0.538 178 S N 0.177 115.911 115.700 0.058 0.000 2.547 178 S HA -0.067 4.423 4.470 0.032 0.000 0.235 178 S C 1.009 175.647 174.600 0.062 0.000 0.980 178 S CA 0.143 58.374 58.200 0.051 0.000 0.941 178 S CB -0.640 62.571 63.200 0.018 0.000 0.763 178 S HN 0.702 nan 8.310 nan 0.000 0.532 179 N N 1.003 119.752 118.700 0.082 0.000 2.276 179 N HA 0.362 5.121 4.740 0.032 0.000 0.212 179 N C -0.339 175.289 175.510 0.196 0.000 1.127 179 N CA 0.280 53.405 53.050 0.125 0.000 0.834 179 N CB 0.182 38.757 38.487 0.147 0.000 1.014 179 N HN 0.551 nan 8.380 nan 0.000 0.491 180 M N 0.143 119.847 119.600 0.173 0.000 2.593 180 M HA 0.486 4.985 4.480 0.032 0.000 0.290 180 M C -1.333 175.086 176.300 0.198 0.000 1.244 180 M CA -1.056 54.327 55.300 0.137 0.000 0.857 180 M CB 2.656 35.329 32.600 0.122 0.000 1.738 180 M HN -0.058 nan 8.290 nan 0.000 0.461 181 F N -1.049 118.949 119.950 0.079 0.000 2.631 181 F HA 0.822 5.368 4.527 0.032 0.000 0.308 181 F C -1.602 174.240 175.800 0.070 0.000 1.097 181 F CA -1.299 56.733 58.000 0.055 0.000 0.952 181 F CB 0.738 39.764 39.000 0.043 0.000 1.307 181 F HN 0.540 nan 8.300 nan 0.000 0.450 182 c N 2.219 120.993 118.600 0.291 0.000 2.364 182 c HA 0.948 5.537 4.570 0.032 0.000 0.356 182 c C 0.083 174.364 174.090 0.318 0.000 1.201 182 c CA -0.004 56.429 56.329 0.173 0.000 2.227 182 c CB 0.610 43.156 42.510 0.061 0.000 2.387 182 c HN 1.095 nan 8.230 nan 0.000 0.546 183 A N 2.024 124.998 122.820 0.256 0.000 2.497 183 A HA 0.620 4.959 4.320 0.032 0.000 0.280 183 A C -1.504 176.142 177.584 0.103 0.000 1.065 183 A CA -0.405 51.722 52.037 0.150 0.000 0.781 183 A CB 0.251 19.289 19.000 0.063 0.000 1.289 183 A HN 0.749 nan 8.150 nan 0.000 0.415 184 Y N 2.816 123.143 120.300 0.045 0.000 2.365 184 Y HA 0.316 4.885 4.550 0.032 0.000 0.340 184 Y C 1.361 177.277 175.900 0.027 0.000 1.016 184 Y CA -0.557 57.563 58.100 0.033 0.000 1.196 184 Y CB 0.936 39.414 38.460 0.030 0.000 1.167 184 Y HN 0.635 nan 8.280 nan 0.000 0.509 185 L N 2.146 123.441 121.223 0.119 0.000 2.275 185 L HA -0.145 4.214 4.340 0.032 0.000 0.215 185 L C 2.194 179.117 176.870 0.089 0.000 1.119 185 L CA 1.022 55.911 54.840 0.081 0.000 0.790 185 L CB -0.173 41.915 42.059 0.047 0.000 0.919 185 L HN 0.722 nan 8.230 nan 0.000 0.443 186 E N 1.285 121.555 120.200 0.117 0.000 2.482 186 E HA -0.003 4.366 4.350 0.032 0.000 0.196 186 E C 0.792 177.434 176.600 0.070 0.000 1.047 186 E CA 0.750 57.200 56.400 0.083 0.000 0.869 186 E CB -0.059 29.689 29.700 0.080 0.000 0.836 186 E HN 0.291 nan 8.360 nan 0.000 0.520 187 G N 1.931 110.787 108.800 0.095 0.000 3.445 187 G HA2 -0.241 3.738 3.960 0.032 0.000 0.680 187 G HA3 -0.241 3.738 3.960 0.032 0.000 0.680 187 G C -0.740 174.179 174.900 0.032 0.000 0.972 187 G CA -0.051 45.089 45.100 0.067 0.000 0.798 187 G HN 0.265 nan 8.290 nan 0.000 0.461 188 K N 0.442 120.826 120.400 -0.026 0.000 7.188 188 K HA 0.015 4.354 4.320 0.032 0.000 0.734 188 K C -0.402 176.272 176.600 0.124 0.000 2.514 188 K CA 1.423 57.701 56.287 -0.016 0.000 1.818 188 K CB -0.190 32.167 32.500 -0.238 0.000 2.025 188 K HN 1.158 nan 8.250 nan 0.000 0.292 189 D N 0.001 120.466 120.400 0.108 0.000 2.755 189 D HA 0.297 4.956 4.640 0.032 0.000 0.277 189 D C -1.034 175.332 176.300 0.111 0.000 1.261 189 D CA 0.196 54.277 54.000 0.135 0.000 0.759 189 D CB 1.222 42.081 40.800 0.099 0.000 1.279 189 D HN 0.348 nan 8.370 nan 0.000 0.420 190 S N -0.337 115.442 115.700 0.132 0.000 2.681 190 S HA 0.798 5.287 4.470 0.032 0.000 0.270 190 S C 0.057 174.704 174.600 0.078 0.000 1.209 190 S CA -0.436 57.835 58.200 0.117 0.000 0.988 190 S CB 1.477 64.780 63.200 0.172 0.000 1.006 190 S HN 0.763 nan 8.310 nan 0.000 0.558 191 c N -0.698 117.959 118.600 0.094 0.000 3.276 191 c HA 0.519 5.108 4.570 0.032 0.000 0.370 191 c C -1.259 172.923 174.090 0.153 0.000 1.624 191 c CA -0.468 55.920 56.329 0.098 0.000 1.179 191 c CB 0.684 43.241 42.510 0.079 0.000 1.909 191 c HN 1.017 nan 8.230 nan 0.000 0.434 192 Q N 0.532 120.434 119.800 0.171 0.000 2.269 192 Q HA 0.400 4.759 4.340 0.032 0.000 0.300 192 Q C 1.005 177.210 176.000 0.342 0.000 1.070 192 Q CA 2.443 58.389 55.803 0.239 0.000 0.957 192 Q CB 0.254 29.137 28.738 0.242 0.000 1.131 192 Q HN 1.557 nan 8.270 nan 0.000 0.377 193 G N 2.950 111.933 108.800 0.305 0.000 2.254 193 G HA2 -0.232 3.747 3.960 0.032 0.000 0.225 193 G HA3 -0.232 3.747 3.960 0.032 0.000 0.225 193 G C 0.556 175.655 174.900 0.332 0.000 1.003 193 G CA 0.167 45.462 45.100 0.327 0.000 0.622 193 G HN 0.651 nan 8.290 nan 0.000 0.507 194 D N 1.109 121.667 120.400 0.264 0.000 2.333 194 D HA 0.188 4.847 4.640 0.032 0.000 0.208 194 D C 1.338 177.739 176.300 0.168 0.000 0.984 194 D CA 0.721 54.849 54.000 0.213 0.000 0.873 194 D CB 0.084 40.981 40.800 0.162 0.000 0.935 194 D HN 0.360 nan 8.370 nan 0.000 0.521 195 S N -0.358 115.441 115.700 0.164 0.000 2.573 195 S HA 0.243 4.732 4.470 0.032 0.000 0.297 195 S C 1.555 176.169 174.600 0.024 0.000 1.280 195 S CA 0.897 59.173 58.200 0.126 0.000 1.061 195 S CB 0.761 64.089 63.200 0.214 0.000 0.812 195 S HN 0.488 nan 8.310 nan 0.000 0.500 196 G N 2.255 111.060 108.800 0.008 0.000 2.225 196 G HA2 -0.192 3.787 3.960 0.032 0.000 0.254 196 G HA3 -0.192 3.787 3.960 0.032 0.000 0.254 196 G C 0.444 175.378 174.900 0.057 0.000 0.988 196 G CA -0.024 45.068 45.100 -0.015 0.000 0.625 196 G HN 1.139 nan 8.290 nan 0.000 0.527 197 G N 0.766 109.626 108.800 0.099 0.000 2.651 197 G HA2 0.571 4.550 3.960 0.032 0.000 0.260 197 G HA3 0.571 4.550 3.960 0.032 0.000 0.260 197 G C -1.807 173.178 174.900 0.142 0.000 1.216 197 G CA -0.122 45.054 45.100 0.126 0.000 0.913 197 G HN 0.383 nan 8.290 nan 0.000 0.535 198 P HA 0.378 nan 4.420 nan 0.000 0.284 198 P C -0.936 176.434 177.300 0.116 0.000 1.258 198 P CA -0.497 62.693 63.100 0.150 0.000 0.824 198 P CB 2.039 33.880 31.700 0.235 0.000 1.038 199 V N 2.956 122.913 119.914 0.072 0.000 2.398 199 V HA 0.186 4.325 4.120 0.032 0.000 0.282 199 V C 0.060 176.161 176.094 0.012 0.000 1.014 199 V CA -0.617 61.692 62.300 0.014 0.000 0.838 199 V CB 1.766 33.564 31.823 -0.042 0.000 1.018 199 V HN 0.265 nan 8.190 nan 0.000 0.432 200 V N 3.895 123.812 119.914 0.004 0.000 2.398 200 V HA 0.525 4.664 4.120 0.032 0.000 0.286 200 V C -0.157 175.923 176.094 -0.024 0.000 1.026 200 V CA -0.345 61.933 62.300 -0.038 0.000 0.868 200 V CB 1.644 33.424 31.823 -0.072 0.000 0.982 200 V HN 0.957 nan 8.190 nan 0.000 0.443 201 c N 2.531 121.102 118.600 -0.047 0.000 2.431 201 c HA 0.589 5.179 4.570 0.032 0.000 0.321 201 c C 0.955 175.018 174.090 -0.046 0.000 1.202 201 c CA -0.752 55.548 56.329 -0.049 0.000 1.398 201 c CB 0.611 43.071 42.510 -0.084 0.000 2.047 201 c HN 1.015 nan 8.230 nan 0.000 0.465 202 S N 0.919 116.602 115.700 -0.030 0.000 3.521 202 S HA -0.138 4.351 4.470 0.032 0.000 0.328 202 S C 1.230 175.816 174.600 -0.023 0.000 1.165 202 S CA 1.850 60.035 58.200 -0.025 0.000 0.941 202 S CB -1.544 61.635 63.200 -0.034 0.000 0.951 202 S HN 2.563 nan 8.310 nan 0.000 0.539 203 G N -0.712 108.074 108.800 -0.023 0.000 2.159 203 G HA2 -0.310 3.669 3.960 0.032 0.000 0.256 203 G HA3 -0.310 3.669 3.960 0.032 0.000 0.256 203 G C -0.034 174.826 174.900 -0.066 0.000 0.977 203 G CA 0.791 45.873 45.100 -0.030 0.000 0.652 203 G HN 0.571 nan 8.290 nan 0.000 0.531 210 Q N 2.208 122.026 119.800 0.029 0.000 2.391 210 Q HA 0.506 4.865 4.340 0.032 0.000 0.211 210 Q C 0.609 176.774 176.000 0.274 0.000 0.908 210 Q CA 0.840 56.687 55.803 0.074 0.000 0.920 210 Q CB 1.738 30.441 28.738 -0.058 0.000 1.056 210 Q HN 0.760 nan 8.270 nan 0.000 0.523 211 G N 0.071 109.036 108.800 0.274 0.000 2.695 211 G HA2 0.681 4.660 3.960 0.032 0.000 0.290 211 G HA3 0.681 4.660 3.960 0.032 0.000 0.290 211 G C -1.385 173.628 174.900 0.189 0.000 1.410 211 G CA -0.571 44.725 45.100 0.328 0.000 0.844 211 G HN 0.017 nan 8.290 nan 0.000 0.478 212 I N 0.645 121.328 120.570 0.188 0.000 2.499 212 I HA 0.247 4.436 4.170 0.032 0.000 0.288 212 I C -0.086 176.171 176.117 0.233 0.000 1.048 212 I CA -1.069 60.334 61.300 0.172 0.000 1.062 212 I CB 2.407 40.468 38.000 0.102 0.000 1.238 212 I HN 0.150 nan 8.210 nan 0.000 0.426 213 V N 5.108 125.176 119.914 0.257 0.000 2.475 213 V HA -0.038 4.101 4.120 0.032 0.000 0.292 213 V C 0.889 177.012 176.094 0.049 0.000 1.003 213 V CA 0.755 63.143 62.300 0.146 0.000 1.120 213 V CB 0.699 32.622 31.823 0.167 0.000 0.937 213 V HN 0.973 nan 8.190 nan 0.000 0.476 214 S N 5.238 120.880 115.700 -0.097 0.000 2.942 214 S HA 0.335 4.824 4.470 0.032 0.000 0.220 214 S C 0.108 174.858 174.600 0.250 0.000 0.945 214 S CA 0.099 58.397 58.200 0.163 0.000 0.851 214 S CB 0.473 63.776 63.200 0.173 0.000 0.820 214 S HN 0.880 nan 8.310 nan 0.000 0.624 215 W N -0.331 120.860 121.300 -0.180 0.000 2.874 215 W HA 0.644 5.322 4.660 0.030 0.000 0.403 215 W C -0.462 175.945 176.519 -0.186 0.000 1.144 215 W CA -0.468 56.783 57.345 -0.158 0.000 1.175 215 W CB 0.292 29.668 29.460 -0.140 0.000 1.483 215 W HN 0.557 nan 8.180 nan 0.000 0.591 216 G N 0.128 109.025 108.800 0.161 0.000 2.451 216 G HA2 0.419 4.398 3.960 0.032 0.000 0.292 216 G HA3 0.419 4.398 3.960 0.032 0.000 0.292 216 G C -2.017 173.000 174.900 0.194 0.000 1.427 216 G CA -0.236 44.846 45.100 -0.029 0.000 0.792 216 G HN 0.648 nan 8.290 nan 0.000 0.498 220 c N 1.002 119.622 118.600 0.033 0.000 3.246 220 c HA 0.780 5.370 4.570 0.032 0.000 0.204 220 c C -0.458 173.650 174.090 0.030 0.000 1.879 220 c CA -0.580 55.768 56.329 0.032 0.000 1.318 220 c CB -0.828 41.701 42.510 0.032 0.000 2.288 220 c HN 0.596 nan 8.230 nan 0.000 0.530 221 Q N 0.218 120.039 119.800 0.037 0.000 2.889 221 Q HA 0.152 4.511 4.340 0.032 0.000 0.262 221 Q C -1.105 174.918 176.000 0.039 0.000 0.966 221 Q CA -0.573 55.250 55.803 0.033 0.000 0.858 221 Q CB 0.998 29.754 28.738 0.031 0.000 1.845 221 Q HN 0.386 nan 8.270 nan 0.000 0.464 222 K N 1.827 122.248 120.400 0.035 0.000 2.448 222 K HA 0.125 4.464 4.320 0.032 0.000 0.278 222 K C 0.320 176.941 176.600 0.036 0.000 1.009 222 K CA 0.745 57.055 56.287 0.038 0.000 0.995 222 K CB 0.155 32.674 32.500 0.031 0.000 0.917 222 K HN 0.591 nan 8.250 nan 0.000 0.481 223 N N 2.239 120.963 118.700 0.040 0.000 2.713 223 N HA -0.192 4.567 4.740 0.032 0.000 0.251 223 N C -1.159 174.368 175.510 0.028 0.000 1.117 223 N CA 0.973 54.043 53.050 0.033 0.000 0.770 223 N CB -0.477 38.027 38.487 0.029 0.000 1.137 223 N HN 0.546 nan 8.380 nan 0.000 0.566 224 K N 0.298 120.715 120.400 0.028 0.000 2.679 224 K HA 0.321 4.660 4.320 0.032 0.000 0.188 224 K C -2.271 174.329 176.600 0.000 0.000 1.055 224 K CA -1.152 55.145 56.287 0.015 0.000 1.006 224 K CB 1.988 34.503 32.500 0.025 0.000 1.317 224 K HN 0.144 nan 8.250 nan 0.000 0.584 225 P HA 0.101 nan 4.420 nan 0.000 0.274 225 P C 0.378 177.619 177.300 -0.098 0.000 1.246 225 P CA -0.215 62.879 63.100 -0.011 0.000 0.795 225 P CB 0.916 32.617 31.700 0.002 0.000 1.006 226 G N -0.001 108.762 108.800 -0.062 0.000 2.527 226 G HA2 0.417 4.396 3.960 0.032 0.000 0.248 226 G HA3 0.417 4.396 3.960 0.032 0.000 0.248 226 G C -0.585 174.022 174.900 -0.488 0.000 1.231 226 G CA -0.388 44.541 45.100 -0.284 0.000 0.838 226 G HN 0.352 nan 8.290 nan 0.000 0.570 227 V N 1.733 121.066 119.914 -0.968 0.000 2.459 227 V HA 0.508 4.648 4.120 0.032 0.000 0.295 227 V C -0.947 174.475 176.094 -1.120 0.000 1.029 227 V CA -0.626 61.069 62.300 -1.009 0.000 0.874 227 V CB 0.973 31.808 31.823 -1.646 0.000 0.985 227 V HN 0.641 nan 8.190 nan 0.000 0.438 228 Y N 0.510 120.398 120.300 -0.688 0.000 2.570 228 Y HA 0.513 5.081 4.550 0.029 0.000 0.345 228 Y C 0.691 176.292 175.900 -0.500 0.000 1.014 228 Y CA -1.018 56.697 58.100 -0.641 0.000 1.063 228 Y CB 1.739 39.631 38.460 -0.947 0.000 1.272 228 Y HN 0.500 nan 8.280 nan 0.000 0.477 229 T N 2.111 116.636 114.554 -0.049 0.000 2.834 229 T HA 0.088 4.457 4.350 0.032 0.000 0.298 229 T C 0.004 174.829 174.700 0.208 0.000 0.966 229 T CA -0.546 61.607 62.100 0.088 0.000 1.141 229 T CB 0.049 68.965 68.868 0.080 0.000 0.905 229 T HN 0.371 nan 8.240 nan 0.000 0.535 230 K N 4.082 124.688 120.400 0.343 0.000 2.167 230 K HA 0.163 4.503 4.320 0.032 0.000 0.275 230 K C 1.067 177.915 176.600 0.414 0.000 1.103 230 K CA -0.307 56.264 56.287 0.473 0.000 0.963 230 K CB -0.138 32.591 32.500 0.381 0.000 1.243 230 K HN 0.385 nan 8.250 nan 0.000 0.407 231 V N 3.576 123.718 119.914 0.379 0.000 2.469 231 V HA -0.341 3.798 4.120 0.032 0.000 0.251 231 V C 2.287 178.539 176.094 0.263 0.000 1.064 231 V CA 1.852 64.361 62.300 0.348 0.000 1.066 231 V CB -0.999 30.962 31.823 0.231 0.000 0.667 231 V HN 1.014 nan 8.190 nan 0.000 0.461 232 c N 0.307 119.000 118.600 0.155 0.000 2.422 232 c HA -0.063 4.526 4.570 0.032 0.000 0.286 232 c C 2.134 176.239 174.090 0.024 0.000 1.412 232 c CA 0.594 56.967 56.329 0.073 0.000 1.786 232 c CB -1.642 40.882 42.510 0.024 0.000 1.835 232 c HN 0.577 nan 8.230 nan 0.000 0.533 233 N N -0.251 118.423 118.700 -0.043 0.000 2.412 233 N HA 0.091 4.850 4.740 0.032 0.000 0.184 233 N C 0.539 175.803 175.510 -0.411 0.000 1.101 233 N CA 0.783 53.671 53.050 -0.269 0.000 0.881 233 N CB -0.281 37.932 38.487 -0.456 0.000 0.969 233 N HN 0.752 nan 8.380 nan 0.000 0.459 234 Y N -1.132 119.237 120.300 0.115 0.000 2.500 234 Y HA 0.266 4.836 4.550 0.033 0.000 0.246 234 Y C 1.806 177.849 175.900 0.239 0.000 1.146 234 Y CA -0.301 57.920 58.100 0.202 0.000 1.230 234 Y CB 0.181 38.770 38.460 0.216 0.000 1.214 234 Y HN -0.220 nan 8.280 nan 0.000 0.526 235 V N -0.498 119.560 119.914 0.239 0.000 2.252 235 V HA -0.338 3.801 4.120 0.032 0.000 0.249 235 V C 2.135 178.311 176.094 0.135 0.000 1.056 235 V CA 2.575 64.970 62.300 0.159 0.000 1.022 235 V CB -0.770 31.104 31.823 0.085 0.000 0.641 235 V HN 0.381 nan 8.190 nan 0.000 0.445 236 S N -1.533 114.246 115.700 0.132 0.000 2.370 236 S HA -0.278 4.211 4.470 0.032 0.000 0.226 236 S C 1.496 176.179 174.600 0.138 0.000 1.033 236 S CA 1.966 60.228 58.200 0.103 0.000 1.011 236 S CB -0.530 62.728 63.200 0.097 0.000 0.852 236 S HN 0.771 nan 8.310 nan 0.000 0.457 237 W N 2.602 123.944 121.300 0.069 0.000 2.355 237 W HA -0.101 4.577 4.660 0.030 0.000 0.309 237 W C 1.645 178.176 176.519 0.020 0.000 1.206 237 W CA 0.925 58.317 57.345 0.079 0.000 1.284 237 W CB -0.361 29.230 29.460 0.217 0.000 1.145 237 W HN 0.095 nan 8.180 nan 0.000 0.502 238 I N 1.230 121.840 120.570 0.066 0.000 2.127 238 I HA -0.334 3.855 4.170 0.032 0.000 0.241 238 I C 2.217 178.117 176.117 -0.362 0.000 1.075 238 I CA 1.926 63.097 61.300 -0.214 0.000 1.334 238 I CB -1.693 36.316 38.000 0.015 0.000 1.040 238 I HN 0.094 nan 8.210 nan 0.000 0.405 239 K N 0.393 120.673 120.400 -0.200 0.000 2.032 239 K HA -0.217 4.122 4.320 0.032 0.000 0.209 239 K C 2.126 178.572 176.600 -0.257 0.000 1.048 239 K CA 1.472 57.634 56.287 -0.208 0.000 0.927 239 K CB -0.233 32.204 32.500 -0.105 0.000 0.712 239 K HN 0.452 nan 8.250 nan 0.000 0.441 240 Q N -0.097 119.562 119.800 -0.235 0.000 2.084 240 Q HA -0.115 4.244 4.340 0.032 0.000 0.202 240 Q C 2.113 177.912 176.000 -0.334 0.000 0.978 240 Q CA 1.759 57.427 55.803 -0.224 0.000 0.844 240 Q CB -0.103 28.545 28.738 -0.149 0.000 0.898 240 Q HN 0.309 nan 8.270 nan 0.000 0.426 241 T N 1.212 115.435 114.554 -0.552 0.000 2.737 241 T HA -0.084 4.286 4.350 0.032 0.000 0.265 241 T C 1.892 176.237 174.700 -0.591 0.000 1.038 241 T CA 0.947 62.669 62.100 -0.630 0.000 1.144 241 T CB -0.170 68.066 68.868 -1.053 0.000 0.866 241 T HN 0.193 nan 8.240 nan 0.000 0.434 242 I N 1.491 121.599 120.570 -0.769 0.000 2.226 242 I HA -0.182 4.007 4.170 0.032 0.000 0.245 242 I C 2.932 178.783 176.117 -0.443 0.000 1.100 242 I CA 1.132 61.848 61.300 -0.974 0.000 1.374 242 I CB -0.505 36.867 38.000 -1.048 0.000 1.057 242 I HN 0.192 nan 8.210 nan 0.000 0.413 243 A N 0.569 123.203 122.820 -0.310 0.000 1.972 243 A HA -0.175 4.165 4.320 0.032 0.000 0.219 243 A C 2.249 179.772 177.584 -0.101 0.000 1.169 243 A CA 1.983 53.924 52.037 -0.160 0.000 0.635 243 A CB -0.577 18.341 19.000 -0.136 0.000 0.810 243 A HN 0.535 nan 8.150 nan 0.000 0.446 244 S N -1.120 114.506 115.700 -0.123 0.000 2.597 244 S HA 0.240 4.729 4.470 0.032 0.000 0.224 244 S C 0.356 174.947 174.600 -0.015 0.000 0.955 244 S CA -0.639 57.523 58.200 -0.064 0.000 0.933 244 S CB -0.138 63.017 63.200 -0.075 0.000 0.788 244 S HN 0.479 nan 8.310 nan 0.000 0.488 245 N N 0.000 118.716 118.700 0.026 0.000 1.763 245 N HA 0.000 4.759 4.740 0.032 0.000 0.220 245 N CA 0.000 53.143 53.050 0.155 0.000 0.885 245 N CB 0.000 38.643 38.487 0.259 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667