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 2tgp_1_Z 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 SScKSAYPGQ 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 0.000 176.112 176.117 -0.007 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 16 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 17 V N 6.193 126.106 119.914 -0.001 0.000 2.333 17 V HA 0.583 4.703 4.120 0.000 0.000 0.274 17 V C 1.411 177.512 176.094 0.012 0.000 1.028 17 V CA 0.681 62.983 62.300 0.003 0.000 0.851 17 V CB 1.374 33.200 31.823 0.005 0.000 1.000 17 V HN 0.956 nan 8.190 nan 0.000 0.456 18 G N 5.251 114.056 108.800 0.008 0.000 2.505 18 G HA2 -0.102 3.858 3.960 0.000 0.000 0.220 18 G HA3 -0.102 3.858 3.960 0.000 0.000 0.220 18 G C 0.752 175.682 174.900 0.050 0.000 1.145 18 G CA 0.877 45.981 45.100 0.006 0.000 0.761 18 G HN 1.080 nan 8.290 nan 0.000 0.571 19 G N -1.318 107.517 108.800 0.058 0.000 2.702 19 G HA2 0.611 4.571 3.960 0.000 0.000 0.254 19 G HA3 0.611 4.571 3.960 0.000 0.000 0.254 19 G C -0.785 174.194 174.900 0.132 0.000 1.380 19 G CA -0.417 44.737 45.100 0.090 0.000 1.042 19 G HN 0.694 nan 8.290 nan 0.000 0.557 20 Y N -3.706 116.581 120.300 -0.022 0.000 2.638 20 Y HA 0.645 5.195 4.550 0.000 0.000 0.335 20 Y C -0.506 175.372 175.900 -0.036 0.000 1.155 20 Y CA -1.284 56.801 58.100 -0.024 0.000 1.046 20 Y CB 0.830 39.278 38.460 -0.020 0.000 1.303 20 Y HN 0.412 nan 8.280 nan 0.000 0.460 21 T N 1.842 116.436 114.554 0.067 0.000 2.727 21 T HA 0.145 4.495 4.350 0.000 0.000 0.295 21 T C 0.737 175.438 174.700 0.002 0.000 0.915 21 T CA -0.348 61.738 62.100 -0.024 0.000 1.066 21 T CB 0.066 68.960 68.868 0.043 0.000 0.891 21 T HN 0.903 nan 8.240 nan 0.000 0.516 22 c N 2.823 121.335 118.600 -0.147 0.000 2.411 22 c HA 0.287 4.857 4.570 0.000 0.000 0.279 22 c C 1.722 175.835 174.090 0.039 0.000 1.288 22 c CA 0.221 56.510 56.329 -0.067 0.000 1.764 22 c CB -1.768 40.644 42.510 -0.163 0.000 1.974 22 c HN 1.214 nan 8.230 nan 0.000 0.498 23 G N -0.726 108.079 108.800 0.008 0.000 2.697 23 G HA2 0.403 4.363 3.960 0.000 0.000 0.686 23 G HA3 0.403 4.363 3.960 0.000 0.000 0.686 23 G C -0.460 174.443 174.900 0.005 0.000 1.179 23 G CA -0.490 44.623 45.100 0.022 0.000 0.765 23 G HN 1.084 nan 8.290 nan 0.000 0.649 24 A N 1.742 124.573 122.820 0.019 0.000 2.548 24 A HA 0.512 4.832 4.320 0.000 0.000 0.247 24 A C 1.362 178.954 177.584 0.013 0.000 1.067 24 A CA 0.951 53.002 52.037 0.025 0.000 0.757 24 A CB -0.189 18.833 19.000 0.036 0.000 0.996 24 A HN 1.989 nan 8.150 nan 0.000 0.504 25 N N 1.221 119.927 118.700 0.010 0.000 2.725 25 N HA -0.173 4.567 4.740 0.000 0.000 0.251 25 N C 0.767 176.259 175.510 -0.030 0.000 1.031 25 N CA 1.496 54.543 53.050 -0.004 0.000 0.720 25 N CB -1.445 37.049 38.487 0.012 0.000 0.930 25 N HN 1.064 nan 8.380 nan 0.000 0.543 26 T N -5.016 109.507 114.554 -0.053 0.000 3.040 26 T HA 0.249 4.599 4.350 0.000 0.000 0.250 26 T C 0.692 175.324 174.700 -0.113 0.000 1.058 26 T CA 0.100 62.170 62.100 -0.050 0.000 0.988 26 T CB 0.537 69.394 68.868 -0.019 0.000 0.993 26 T HN -0.003 nan 8.240 nan 0.000 0.519 27 V N 3.540 123.322 119.914 -0.221 0.000 2.233 27 V HA 0.326 4.446 4.120 0.000 0.000 0.261 27 V C -1.809 173.933 176.094 -0.586 0.000 1.076 27 V CA -1.616 60.390 62.300 -0.491 0.000 1.001 27 V CB 0.741 32.263 31.823 -0.502 0.000 1.206 27 V HN 0.187 nan 8.190 nan 0.000 0.468 28 P HA -0.108 nan 4.420 nan 0.000 0.230 28 P C 1.082 178.337 177.300 -0.075 0.000 1.158 28 P CA 0.919 63.938 63.100 -0.135 0.000 0.769 28 P CB -0.060 31.634 31.700 -0.010 0.000 0.807 29 Y N -1.239 119.086 120.300 0.041 0.000 2.490 29 Y HA 0.314 4.864 4.550 0.000 0.000 0.281 29 Y C 1.003 176.939 175.900 0.059 0.000 1.174 29 Y CA -1.043 57.087 58.100 0.049 0.000 1.295 29 Y CB -1.280 37.205 38.460 0.042 0.000 1.062 29 Y HN -0.125 nan 8.280 nan 0.000 0.522 30 Q N 2.616 122.328 119.800 -0.146 0.000 2.286 30 Q HA 0.462 4.802 4.340 0.000 0.000 0.257 30 Q C -0.510 175.576 176.000 0.142 0.000 0.941 30 Q CA -0.658 55.143 55.803 -0.004 0.000 0.912 30 Q CB 1.497 30.121 28.738 -0.191 0.000 1.192 30 Q HN 0.335 nan 8.270 nan 0.000 0.410 31 V N 1.043 121.080 119.914 0.205 0.000 3.019 31 V HA 0.831 4.952 4.120 0.000 0.000 0.317 31 V C -0.714 175.564 176.094 0.306 0.000 1.094 31 V CA -0.696 61.735 62.300 0.218 0.000 1.000 31 V CB 2.024 33.917 31.823 0.116 0.000 1.060 31 V HN 0.751 nan 8.190 nan 0.000 0.443 32 S N 2.950 118.736 115.700 0.143 0.000 2.449 32 S HA 0.681 5.151 4.470 0.000 0.000 0.310 32 S C -0.690 173.823 174.600 -0.145 0.000 1.096 32 S CA -0.740 57.483 58.200 0.039 0.000 1.095 32 S CB 0.487 63.509 63.200 -0.295 0.000 1.007 32 S HN 0.780 nan 8.310 nan 0.000 0.474 33 L N 5.304 126.332 121.223 -0.326 0.000 2.276 33 L HA 0.514 4.854 4.340 0.000 0.000 0.286 33 L C 0.650 177.181 176.870 -0.565 0.000 1.061 33 L CA -0.614 53.941 54.840 -0.475 0.000 0.807 33 L CB 0.927 42.559 42.059 -0.712 0.000 1.177 33 L HN 0.661 nan 8.230 nan 0.000 0.429 38 G N 0.786 109.451 108.800 -0.224 0.000 2.253 38 G HA2 -0.067 3.893 3.960 0.000 0.000 0.209 38 G HA3 -0.067 3.893 3.960 0.000 0.000 0.209 38 G C -0.254 174.697 174.900 0.085 0.000 0.997 38 G CA 0.503 45.569 45.100 -0.056 0.000 0.640 38 G HN 1.820 nan 8.290 nan 0.000 0.496 39 Y N -2.052 118.224 120.300 -0.040 0.000 2.713 39 Y HA 0.724 5.274 4.550 0.000 0.000 0.335 39 Y C -0.385 175.516 175.900 0.002 0.000 1.222 39 Y CA -1.459 56.622 58.100 -0.032 0.000 1.061 39 Y CB 0.177 38.619 38.460 -0.030 0.000 1.314 39 Y HN 0.369 nan 8.280 nan 0.000 0.453 40 H N 2.257 121.333 119.070 0.010 0.000 3.026 40 H HA 0.232 4.788 4.556 0.000 0.000 0.289 40 H C 0.012 175.387 175.328 0.079 0.000 1.022 40 H CA 0.438 56.432 56.048 -0.090 0.000 1.477 40 H CB 0.328 29.985 29.762 -0.175 0.000 1.510 40 H HN 0.654 nan 8.280 nan 0.000 0.535 41 F N 1.363 120.890 119.950 -0.705 0.000 2.752 41 F HA 0.428 4.955 4.527 0.000 0.000 0.310 41 F C -0.263 175.266 175.800 -0.451 0.000 1.097 41 F CA -0.584 57.161 58.000 -0.425 0.000 1.238 41 F CB 0.200 39.040 39.000 -0.267 0.000 1.061 41 F HN 0.413 nan 8.300 nan 0.000 0.591 42 c N 0.395 118.219 118.600 -1.294 0.000 3.312 42 c HA 0.766 5.336 4.570 0.000 0.000 0.332 42 c C 0.523 174.371 174.090 -0.403 0.000 1.340 42 c CA -0.522 55.403 56.329 -0.674 0.000 1.265 42 c CB 1.181 43.308 42.510 -0.638 0.000 1.563 42 c HN 0.670 nan 8.230 nan 0.000 0.471 43 G N -0.342 108.426 108.800 -0.053 0.000 2.887 43 G HA2 0.884 4.845 3.960 0.000 0.000 0.277 43 G HA3 0.884 4.845 3.960 0.000 0.000 0.277 43 G C -0.410 174.507 174.900 0.029 0.000 1.346 43 G CA 0.070 45.247 45.100 0.128 0.000 1.058 43 G HN 1.496 nan 8.290 nan 0.000 0.535 44 G N -1.833 107.023 108.800 0.094 0.000 2.495 44 G HA2 0.513 4.473 3.960 0.000 0.000 0.294 44 G HA3 0.513 4.473 3.960 0.000 0.000 0.294 44 G C -1.422 173.560 174.900 0.136 0.000 1.397 44 G CA -0.274 44.875 45.100 0.082 0.000 0.790 44 G HN 0.893 nan 8.290 nan 0.000 0.486 45 S N -0.591 115.195 115.700 0.145 0.000 2.502 45 S HA 0.510 4.980 4.470 0.000 0.000 0.304 45 S C -0.651 174.049 174.600 0.166 0.000 1.097 45 S CA -0.497 57.820 58.200 0.196 0.000 1.045 45 S CB 1.688 64.987 63.200 0.165 0.000 1.019 45 S HN 0.695 nan 8.310 nan 0.000 0.481 46 L N 4.707 126.044 121.223 0.189 0.000 2.456 46 L HA 0.342 4.682 4.340 0.000 0.000 0.277 46 L C 0.640 177.595 176.870 0.141 0.000 1.124 46 L CA 0.291 55.226 54.840 0.159 0.000 0.880 46 L CB -0.122 42.032 42.059 0.157 0.000 1.192 46 L HN 0.802 nan 8.230 nan 0.000 0.463 47 I N 1.914 122.566 120.570 0.136 0.000 3.854 47 I HA 0.292 4.462 4.170 0.000 0.000 0.312 47 I C 0.501 176.682 176.117 0.106 0.000 1.273 47 I CA -0.004 61.357 61.300 0.102 0.000 1.298 47 I CB -0.261 37.791 38.000 0.085 0.000 1.071 47 I HN 0.684 nan 8.210 nan 0.000 0.428 48 N N 0.243 119.034 118.700 0.152 0.000 3.243 48 N HA 0.088 4.828 4.740 0.000 0.000 0.280 48 N C 0.286 175.877 175.510 0.135 0.000 1.545 48 N CA 0.073 53.206 53.050 0.139 0.000 0.854 48 N CB 0.912 39.483 38.487 0.140 0.000 1.612 48 N HN -0.022 nan 8.380 nan 0.000 0.577 49 S N -1.087 114.679 115.700 0.109 0.000 2.493 49 S HA -0.164 4.306 4.470 0.000 0.000 0.243 49 S C 1.001 175.629 174.600 0.046 0.000 0.991 49 S CA 1.113 59.357 58.200 0.074 0.000 0.957 49 S CB -0.396 62.839 63.200 0.058 0.000 0.756 49 S HN 0.638 nan 8.310 nan 0.000 0.521 50 Q N -1.582 118.253 119.800 0.059 0.000 2.157 50 Q HA 0.267 4.607 4.340 0.000 0.000 0.235 50 Q C -1.100 174.718 176.000 -0.303 0.000 0.803 50 Q CA -0.230 55.504 55.803 -0.114 0.000 0.967 50 Q CB 0.722 29.367 28.738 -0.154 0.000 1.150 50 Q HN 0.600 nan 8.270 nan 0.000 0.482 51 W N 0.531 121.835 121.300 0.006 0.000 2.632 51 W HA 0.563 5.223 4.660 0.000 0.000 0.328 51 W C -0.650 175.877 176.519 0.015 0.000 1.044 51 W CA -0.565 56.781 57.345 0.001 0.000 1.225 51 W CB 1.511 30.962 29.460 -0.016 0.000 1.396 51 W HN -0.336 nan 8.180 nan 0.000 0.499 52 V N 3.826 123.891 119.914 0.250 0.000 2.604 52 V HA 0.534 4.654 4.120 0.000 0.000 0.305 52 V C -0.872 175.337 176.094 0.191 0.000 1.043 52 V CA -1.171 61.231 62.300 0.169 0.000 0.888 52 V CB 1.868 33.739 31.823 0.080 0.000 0.995 52 V HN 0.308 nan 8.190 nan 0.000 0.429 53 V N 4.097 124.103 119.914 0.153 0.000 2.547 53 V HA 0.896 5.016 4.120 0.000 0.000 0.299 53 V C -0.085 176.067 176.094 0.097 0.000 1.040 53 V CA 0.484 62.868 62.300 0.139 0.000 0.913 53 V CB 1.985 33.891 31.823 0.137 0.000 0.992 53 V HN 1.032 nan 8.190 nan 0.000 0.449 54 S N 3.907 119.651 115.700 0.074 0.000 2.880 54 S HA 0.895 5.365 4.470 0.000 0.000 0.308 54 S C -0.577 174.004 174.600 -0.031 0.000 1.195 54 S CA 0.005 58.214 58.200 0.015 0.000 0.866 54 S CB 1.543 64.730 63.200 -0.022 0.000 1.254 54 S HN 1.522 nan 8.310 nan 0.000 0.571 55 A N 0.398 123.145 122.820 -0.122 0.000 2.306 55 A HA 0.792 5.113 4.320 0.000 0.000 0.330 55 A C 1.056 178.474 177.584 -0.277 0.000 1.146 55 A CA 0.124 52.033 52.037 -0.213 0.000 0.827 55 A CB 0.612 19.375 19.000 -0.396 0.000 1.178 55 A HN 1.331 nan 8.150 nan 0.000 0.490 56 A N 0.525 123.137 122.820 -0.347 0.000 2.019 56 A HA -0.124 4.196 4.320 0.000 0.000 0.219 56 A C 1.601 178.887 177.584 -0.496 0.000 1.164 56 A CA 1.707 53.427 52.037 -0.529 0.000 0.644 56 A CB -0.888 17.473 19.000 -1.066 0.000 0.805 56 A HN 1.030 nan 8.150 nan 0.000 0.449 57 H N -2.731 116.196 119.070 -0.238 0.000 2.547 57 H HA 0.093 4.649 4.556 0.000 0.000 0.266 57 H C 1.104 176.480 175.328 0.080 0.000 0.988 57 H CA 0.867 56.907 56.048 -0.014 0.000 1.147 57 H CB -0.632 29.193 29.762 0.105 0.000 1.365 57 H HN 0.382 nan 8.280 nan 0.000 0.589 58 c N 0.823 119.271 118.600 -0.254 0.000 2.697 58 c HA 0.077 4.647 4.570 0.000 0.000 0.267 58 c C 0.843 175.027 174.090 0.156 0.000 1.278 58 c CA -0.593 55.738 56.329 0.003 0.000 1.708 58 c CB -2.119 40.314 42.510 -0.129 0.000 1.860 58 c HN 0.572 nan 8.230 nan 0.000 0.589 59 Y N 3.265 123.561 120.300 -0.006 0.000 2.632 59 Y HA 0.255 4.805 4.550 0.000 0.000 0.329 59 Y C 0.436 176.336 175.900 -0.000 0.000 1.174 59 Y CA 1.084 59.187 58.100 0.005 0.000 1.469 59 Y CB -0.036 38.407 38.460 -0.028 0.000 1.242 59 Y HN 0.268 nan 8.280 nan 0.000 0.540 60 K N 3.105 123.003 120.400 -0.836 0.000 2.522 60 K HA 0.402 4.722 4.320 0.000 0.000 0.275 60 K C -0.959 175.216 176.600 -0.708 0.000 1.006 60 K CA -1.138 54.749 56.287 -0.666 0.000 0.890 60 K CB 2.017 34.183 32.500 -0.558 0.000 1.475 60 K HN 0.458 nan 8.250 nan 0.000 0.441 61 S N -0.266 115.180 115.700 -0.424 0.000 2.601 61 S HA 0.394 4.865 4.470 0.000 0.000 0.271 61 S C 0.531 174.998 174.600 -0.221 0.000 1.305 61 S CA 0.540 58.582 58.200 -0.263 0.000 1.022 61 S CB 1.080 64.192 63.200 -0.146 0.000 0.940 61 S HN 0.880 nan 8.310 nan 0.000 0.525 62 G N 1.907 110.614 108.800 -0.155 0.000 2.273 62 G HA2 -0.236 3.724 3.960 0.000 0.000 0.280 62 G HA3 -0.236 3.724 3.960 0.000 0.000 0.280 62 G C -0.056 174.767 174.900 -0.129 0.000 1.047 62 G CA -0.213 44.810 45.100 -0.128 0.000 0.869 62 G HN 0.648 nan 8.290 nan 0.000 0.502 63 I N 0.081 120.582 120.570 -0.115 0.000 2.556 63 I HA 0.212 4.382 4.170 0.000 0.000 0.284 63 I C 0.773 176.844 176.117 -0.078 0.000 1.114 63 I CA 0.174 61.434 61.300 -0.066 0.000 1.418 63 I CB 1.168 39.145 38.000 -0.039 0.000 1.394 63 I HN 0.365 nan 8.210 nan 0.000 0.552 64 Q N 5.650 125.397 119.800 -0.089 0.000 2.282 64 Q HA 0.493 4.833 4.340 0.000 0.000 0.260 64 Q C -1.462 174.463 176.000 -0.125 0.000 0.964 64 Q CA -0.769 54.971 55.803 -0.105 0.000 0.880 64 Q CB 2.038 30.695 28.738 -0.135 0.000 1.286 64 Q HN 0.501 nan 8.270 nan 0.000 0.445 65 V N 4.772 124.632 119.914 -0.090 0.000 2.407 65 V HA 0.424 4.544 4.120 0.000 0.000 0.278 65 V C -0.260 175.799 176.094 -0.059 0.000 1.037 65 V CA -0.504 61.748 62.300 -0.079 0.000 0.900 65 V CB 1.128 32.923 31.823 -0.046 0.000 0.983 65 V HN 0.744 nan 8.190 nan 0.000 0.459 66 R N 5.194 125.635 120.500 -0.099 0.000 2.265 66 R HA 0.658 4.998 4.340 0.000 0.000 0.328 66 R C -1.223 175.115 176.300 0.063 0.000 0.969 66 R CA -0.629 55.451 56.100 -0.033 0.000 0.832 66 R CB 1.250 31.389 30.300 -0.268 0.000 1.139 66 R HN 0.464 nan 8.270 nan 0.000 0.457 70 E N 0.274 120.579 120.200 0.175 0.000 2.374 70 E HA 0.361 4.711 4.350 0.000 0.000 0.260 70 E C 0.146 176.909 176.600 0.271 0.000 1.101 70 E CA -0.194 56.319 56.400 0.188 0.000 0.907 70 E CB 2.341 32.093 29.700 0.086 0.000 1.014 70 E HN 0.169 nan 8.360 nan 0.000 0.427 71 D N 0.108 120.645 120.400 0.229 0.000 3.239 71 D HA -0.058 4.583 4.640 0.000 0.000 0.265 71 D C -0.104 176.387 176.300 0.317 0.000 1.442 71 D CA -0.010 54.154 54.000 0.272 0.000 1.178 71 D CB 0.290 41.176 40.800 0.143 0.000 1.198 71 D HN 0.220 nan 8.370 nan 0.000 0.366 72 N N 1.221 120.018 118.700 0.162 0.000 2.408 72 N HA 0.087 4.827 4.740 0.000 0.000 0.257 72 N C 1.101 176.605 175.510 -0.011 0.000 1.064 72 N CA -0.072 53.039 53.050 0.102 0.000 0.952 72 N CB 0.687 39.215 38.487 0.070 0.000 1.093 72 N HN 0.399 nan 8.380 nan 0.000 0.490 73 I N 0.309 120.779 120.570 -0.167 0.000 3.564 73 I HA 0.099 4.269 4.170 0.000 0.000 0.294 73 I C 0.417 176.432 176.117 -0.171 0.000 1.289 73 I CA 0.338 61.434 61.300 -0.340 0.000 1.325 73 I CB -0.036 37.505 38.000 -0.764 0.000 1.039 73 I HN 0.198 nan 8.210 nan 0.000 0.474 74 N N 1.137 119.790 118.700 -0.078 0.000 2.294 74 N HA 0.158 4.898 4.740 0.000 0.000 0.186 74 N C 0.347 175.861 175.510 0.007 0.000 1.107 74 N CA 0.541 53.575 53.050 -0.026 0.000 0.884 74 N CB 1.727 40.211 38.487 -0.004 0.000 1.030 74 N HN 0.397 nan 8.380 nan 0.000 0.482 75 V N -0.798 119.126 119.914 0.018 0.000 2.735 75 V HA 0.496 4.616 4.120 0.000 0.000 0.310 75 V C -0.400 175.724 176.094 0.050 0.000 1.061 75 V CA -0.776 61.545 62.300 0.034 0.000 0.913 75 V CB 2.357 34.198 31.823 0.029 0.000 1.005 75 V HN -0.249 nan 8.190 nan 0.000 0.428 76 V N 5.573 125.518 119.914 0.053 0.000 2.397 76 V HA 0.273 4.393 4.120 0.000 0.000 0.262 76 V C 1.090 177.194 176.094 0.016 0.000 1.047 76 V CA 0.345 62.670 62.300 0.042 0.000 1.003 76 V CB 0.265 32.099 31.823 0.018 0.000 1.037 76 V HN 1.074 nan 8.190 nan 0.000 0.480 77 E N 3.663 123.874 120.200 0.019 0.000 2.474 77 E HA 0.247 4.597 4.350 0.000 0.000 0.195 77 E C 1.623 178.222 176.600 -0.001 0.000 1.039 77 E CA 0.535 56.944 56.400 0.014 0.000 0.881 77 E CB 0.615 30.333 29.700 0.031 0.000 0.970 77 E HN 1.018 nan 8.360 nan 0.000 0.486 78 G N 1.921 110.707 108.800 -0.022 0.000 2.157 78 G HA2 -0.251 3.710 3.960 0.000 0.000 0.239 78 G HA3 -0.251 3.710 3.960 0.000 0.000 0.239 78 G C 0.598 175.477 174.900 -0.035 0.000 0.982 78 G CA 0.203 45.279 45.100 -0.040 0.000 0.650 78 G HN 0.275 nan 8.290 nan 0.000 0.527 79 N N 0.238 118.927 118.700 -0.017 0.000 2.205 79 N HA 0.129 4.869 4.740 0.000 0.000 0.201 79 N C 0.303 175.810 175.510 -0.005 0.000 1.128 79 N CA 0.088 53.134 53.050 -0.005 0.000 0.867 79 N CB 0.663 39.160 38.487 0.016 0.000 0.996 79 N HN 0.519 nan 8.380 nan 0.000 0.503 80 E N 1.293 121.476 120.200 -0.028 0.000 2.408 80 E HA 0.143 4.493 4.350 0.000 0.000 0.259 80 E C -0.189 176.361 176.600 -0.083 0.000 1.110 80 E CA 0.544 56.933 56.400 -0.018 0.000 0.929 80 E CB 0.658 30.307 29.700 -0.085 0.000 0.971 80 E HN 0.056 nan 8.360 nan 0.000 0.438 81 Q N 1.401 121.210 119.800 0.015 0.000 2.295 81 Q HA 0.305 4.645 4.340 0.000 0.000 0.259 81 Q C -1.187 174.924 176.000 0.185 0.000 0.966 81 Q CA -0.147 55.656 55.803 -0.001 0.000 0.763 81 Q CB 1.306 30.064 28.738 0.032 0.000 1.283 81 Q HN 0.485 nan 8.270 nan 0.000 0.445 82 F N 4.139 124.072 119.950 -0.029 0.000 2.404 82 F HA 0.545 5.072 4.527 0.000 0.000 0.354 82 F C 0.199 175.975 175.800 -0.040 0.000 1.122 82 F CA -0.900 57.077 58.000 -0.038 0.000 1.080 82 F CB 0.973 39.949 39.000 -0.040 0.000 1.131 82 F HN 0.293 nan 8.300 nan 0.000 0.471 83 I N 2.517 123.158 120.570 0.120 0.000 2.478 83 I HA 0.195 4.365 4.170 0.000 0.000 0.287 83 I C -0.328 175.786 176.117 -0.006 0.000 1.042 83 I CA -0.590 60.732 61.300 0.036 0.000 1.067 83 I CB 2.024 40.028 38.000 0.006 0.000 1.233 83 I HN 0.405 nan 8.210 nan 0.000 0.431 84 S N 3.661 119.349 115.700 -0.019 0.000 2.579 84 S HA 0.455 4.925 4.470 0.000 0.000 0.275 84 S C 0.423 174.982 174.600 -0.069 0.000 1.345 84 S CA -0.682 57.491 58.200 -0.045 0.000 1.031 84 S CB 1.127 64.303 63.200 -0.040 0.000 0.892 84 S HN 0.716 nan 8.310 nan 0.000 0.529 85 A N 1.718 124.491 122.820 -0.079 0.000 2.388 85 A HA 0.427 4.747 4.320 0.000 0.000 0.257 85 A C 1.260 178.787 177.584 -0.095 0.000 1.095 85 A CA -0.199 51.778 52.037 -0.101 0.000 0.791 85 A CB 0.140 19.089 19.000 -0.085 0.000 1.029 85 A HN 0.910 nan 8.150 nan 0.000 0.489 86 S N 1.264 116.888 115.700 -0.126 0.000 2.456 86 S HA 0.214 4.684 4.470 0.000 0.000 0.224 86 S C 0.608 175.165 174.600 -0.073 0.000 1.035 86 S CA 0.480 58.620 58.200 -0.100 0.000 0.940 86 S CB 0.022 63.154 63.200 -0.112 0.000 0.799 86 S HN 0.668 nan 8.310 nan 0.000 0.508 87 K N 0.160 120.504 120.400 -0.093 0.000 2.508 87 K HA 0.598 4.918 4.320 0.000 0.000 0.260 87 K C -1.715 174.901 176.600 0.026 0.000 0.949 87 K CA -0.384 55.893 56.287 -0.016 0.000 0.834 87 K CB 2.311 34.802 32.500 -0.015 0.000 1.365 87 K HN 0.033 nan 8.250 nan 0.000 0.437 88 S N 2.404 118.180 115.700 0.127 0.000 2.789 88 S HA 0.488 4.958 4.470 0.000 0.000 0.286 88 S C -1.228 173.514 174.600 0.236 0.000 1.153 88 S CA -0.618 57.706 58.200 0.206 0.000 1.084 88 S CB 0.187 63.544 63.200 0.261 0.000 1.036 88 S HN 0.446 nan 8.310 nan 0.000 0.484 89 I N 4.774 125.483 120.570 0.230 0.000 2.371 89 I HA 0.362 4.533 4.170 0.000 0.000 0.282 89 I C -0.065 176.200 176.117 0.247 0.000 1.031 89 I CA -0.786 60.641 61.300 0.211 0.000 1.180 89 I CB 1.571 39.704 38.000 0.222 0.000 1.336 89 I HN 0.227 nan 8.210 nan 0.000 0.467 90 V N 5.592 125.584 119.914 0.130 0.000 2.686 90 V HA 0.017 4.137 4.120 0.000 0.000 0.295 90 V C 0.734 176.897 176.094 0.115 0.000 1.055 90 V CA -0.244 62.091 62.300 0.059 0.000 1.050 90 V CB 0.826 32.582 31.823 -0.112 0.000 0.984 90 V HN 0.593 nan 8.190 nan 0.000 0.482 91 H N 7.815 126.843 119.070 -0.070 0.000 2.964 91 H HA 0.065 4.621 4.556 0.000 0.000 0.328 91 H C -1.627 173.636 175.328 -0.108 0.000 1.030 91 H CA -1.250 54.635 56.048 -0.272 0.000 1.445 91 H CB 1.694 31.123 29.762 -0.554 0.000 1.449 91 H HN 0.400 nan 8.280 nan 0.000 0.581 92 P HA -0.088 nan 4.420 nan 0.000 0.221 92 P C 0.703 178.035 177.300 0.054 0.000 1.145 92 P CA 1.062 64.114 63.100 -0.080 0.000 0.795 92 P CB 0.375 31.996 31.700 -0.132 0.000 0.775 93 S N -2.155 113.685 115.700 0.234 0.000 2.574 93 S HA 0.107 4.578 4.470 0.000 0.000 0.242 93 S C 0.136 174.848 174.600 0.186 0.000 0.982 93 S CA -0.638 57.692 58.200 0.216 0.000 0.977 93 S CB -0.935 62.401 63.200 0.227 0.000 0.814 93 S HN 0.171 nan 8.310 nan 0.000 0.464 94 Y N 3.334 123.680 120.300 0.077 0.000 2.620 94 Y HA 0.123 4.673 4.550 0.000 0.000 0.330 94 Y C 0.322 176.211 175.900 -0.018 0.000 1.186 94 Y CA 0.092 58.188 58.100 -0.008 0.000 1.467 94 Y CB 0.304 38.760 38.460 -0.007 0.000 1.262 94 Y HN 0.079 nan 8.280 nan 0.000 0.550 95 N N 3.486 121.865 118.700 -0.535 0.000 2.425 95 N HA 0.048 4.788 4.740 0.000 0.000 0.268 95 N C 0.085 175.065 175.510 -0.884 0.000 0.991 95 N CA 0.208 52.926 53.050 -0.554 0.000 0.931 95 N CB 1.575 39.875 38.487 -0.312 0.000 1.130 95 N HN 0.800 nan 8.380 nan 0.000 0.493 96 S N 2.201 117.478 115.700 -0.706 0.000 2.593 96 S HA 0.104 4.574 4.470 0.000 0.000 0.217 96 S C 0.817 175.241 174.600 -0.293 0.000 0.966 96 S CA 0.086 57.963 58.200 -0.538 0.000 0.914 96 S CB -0.158 62.909 63.200 -0.222 0.000 0.776 96 S HN 0.640 nan 8.310 nan 0.000 0.523 97 N N 1.273 119.804 118.700 -0.282 0.000 2.436 97 N HA -0.019 4.721 4.740 0.000 0.000 0.178 97 N C 1.695 177.048 175.510 -0.262 0.000 1.026 97 N CA 1.323 54.240 53.050 -0.222 0.000 0.880 97 N CB -0.054 38.334 38.487 -0.164 0.000 1.061 97 N HN 0.629 nan 8.380 nan 0.000 0.434 98 T N -0.791 113.602 114.554 -0.267 0.000 3.057 98 T HA 0.205 4.555 4.350 0.000 0.000 0.254 98 T C 1.040 175.563 174.700 -0.295 0.000 1.094 98 T CA 0.031 61.977 62.100 -0.257 0.000 1.088 98 T CB -0.033 68.734 68.868 -0.168 0.000 0.934 98 T HN 0.196 nan 8.240 nan 0.000 0.497 99 L N 0.225 121.272 121.223 -0.294 0.000 4.560 99 L HA -0.173 4.167 4.340 0.000 0.000 0.415 99 L C 0.295 177.154 176.870 -0.019 0.000 1.123 99 L CA 0.318 55.056 54.840 -0.172 0.000 0.991 99 L CB -2.611 39.223 42.059 -0.375 0.000 2.127 99 L HN 0.580 nan 8.230 nan 0.000 0.765 100 N N 1.422 120.075 118.700 -0.077 0.000 2.514 100 N HA 0.150 4.890 4.740 0.000 0.000 0.277 100 N C 0.498 176.026 175.510 0.031 0.000 1.126 100 N CA 0.025 53.075 53.050 0.001 0.000 0.978 100 N CB 0.391 38.859 38.487 -0.030 0.000 1.106 100 N HN 0.292 nan 8.380 nan 0.000 0.461 101 N N 1.793 120.511 118.700 0.030 0.000 2.816 101 N HA -0.168 4.572 4.740 0.000 0.000 0.247 101 N C -1.400 174.049 175.510 -0.103 0.000 1.100 101 N CA 0.425 53.393 53.050 -0.137 0.000 0.687 101 N CB -1.096 37.175 38.487 -0.360 0.000 1.003 101 N HN 0.688 nan 8.380 nan 0.000 0.554 102 D N 1.454 121.862 120.400 0.014 0.000 2.608 102 D HA 0.407 5.047 4.640 0.000 0.000 0.224 102 D C -0.149 176.068 176.300 -0.139 0.000 1.123 102 D CA 0.017 54.042 54.000 0.042 0.000 1.030 102 D CB -0.280 40.645 40.800 0.209 0.000 1.093 102 D HN 0.482 nan 8.370 nan 0.000 0.497 103 I N 1.873 122.298 120.570 -0.243 0.000 2.656 103 I HA 0.442 4.612 4.170 0.000 0.000 0.292 103 I C -1.632 174.463 176.117 -0.037 0.000 1.144 103 I CA -0.770 60.411 61.300 -0.198 0.000 1.038 103 I CB 1.681 39.414 38.000 -0.446 0.000 1.244 103 I HN 0.112 nan 8.210 nan 0.000 0.420 104 M N 7.702 127.343 119.600 0.069 0.000 2.501 104 M HA 0.604 5.084 4.480 0.000 0.000 0.293 104 M C -2.211 174.229 176.300 0.234 0.000 1.192 104 M CA -0.571 54.830 55.300 0.168 0.000 0.886 104 M CB 2.165 34.808 32.600 0.073 0.000 1.710 104 M HN 0.538 nan 8.290 nan 0.000 0.457 105 L N 4.513 125.909 121.223 0.289 0.000 2.342 105 L HA 0.678 5.019 4.340 0.000 0.000 0.271 105 L C -1.199 175.859 176.870 0.313 0.000 1.008 105 L CA -0.808 54.209 54.840 0.294 0.000 0.818 105 L CB 2.278 44.486 42.059 0.248 0.000 1.296 105 L HN 0.682 nan 8.230 nan 0.000 0.427 106 I N 2.433 123.166 120.570 0.270 0.000 2.447 106 I HA 0.343 4.513 4.170 0.000 0.000 0.287 106 I C -0.487 175.500 176.117 -0.218 0.000 1.023 106 I CA -0.624 60.712 61.300 0.059 0.000 1.083 106 I CB 2.087 40.097 38.000 0.017 0.000 1.245 106 I HN 0.496 nan 8.210 nan 0.000 0.434 107 K N 7.148 127.225 120.400 -0.539 0.000 2.183 107 K HA 0.559 4.879 4.320 0.000 0.000 0.274 107 K C -0.755 175.517 176.600 -0.546 0.000 1.009 107 K CA -0.569 55.059 56.287 -1.098 0.000 0.888 107 K CB 1.102 32.794 32.500 -1.345 0.000 1.078 107 K HN 0.580 nan 8.250 nan 0.000 0.459 108 L N 4.465 125.414 121.223 -0.457 0.000 2.452 108 L HA 0.068 4.408 4.340 0.000 0.000 0.267 108 L C 1.587 178.330 176.870 -0.211 0.000 1.188 108 L CA -0.047 54.646 54.840 -0.245 0.000 0.821 108 L CB 0.531 42.487 42.059 -0.171 0.000 1.102 108 L HN 0.811 nan 8.230 nan 0.000 0.470 109 K N 0.649 120.968 120.400 -0.135 0.000 2.032 109 K HA -0.121 4.199 4.320 0.000 0.000 0.209 109 K C 0.692 177.242 176.600 -0.083 0.000 1.048 109 K CA 1.509 57.737 56.287 -0.098 0.000 0.927 109 K CB 0.099 32.561 32.500 -0.064 0.000 0.712 109 K HN 0.774 nan 8.250 nan 0.000 0.441 110 S N -1.349 114.308 115.700 -0.072 0.000 2.632 110 S HA 0.672 5.142 4.470 0.000 0.000 0.289 110 S C -0.856 173.712 174.600 -0.053 0.000 1.115 110 S CA -1.028 57.139 58.200 -0.056 0.000 0.889 110 S CB 2.073 65.252 63.200 -0.034 0.000 1.116 110 S HN 0.135 nan 8.310 nan 0.000 0.486 111 A N 1.226 124.024 122.820 -0.036 0.000 2.388 111 A HA 0.745 5.065 4.320 0.000 0.000 0.257 111 A C 0.788 178.367 177.584 -0.009 0.000 1.095 111 A CA -0.158 51.865 52.037 -0.024 0.000 0.791 111 A CB -0.390 18.608 19.000 -0.004 0.000 1.029 111 A HN 1.657 nan 8.150 nan 0.000 0.489 112 A N 1.956 124.777 122.820 0.001 0.000 2.386 112 A HA 0.529 4.849 4.320 0.000 0.000 0.246 112 A C 0.763 178.356 177.584 0.015 0.000 1.089 112 A CA 0.360 52.405 52.037 0.013 0.000 0.790 112 A CB -0.159 18.857 19.000 0.027 0.000 1.042 112 A HN 1.772 nan 8.150 nan 0.000 0.497 113 S N 0.835 116.543 115.700 0.014 0.000 2.437 113 S HA 0.597 5.067 4.470 0.000 0.000 0.305 113 S C -0.485 174.129 174.600 0.022 0.000 1.109 113 S CA -0.694 57.515 58.200 0.016 0.000 1.099 113 S CB 0.724 63.929 63.200 0.008 0.000 1.004 113 S HN 0.522 nan 8.310 nan 0.000 0.475 114 L N 4.165 125.404 121.223 0.028 0.000 2.313 114 L HA 0.333 4.674 4.340 0.000 0.000 0.282 114 L C 0.362 177.250 176.870 0.031 0.000 1.092 114 L CA -0.350 54.511 54.840 0.036 0.000 0.831 114 L CB -0.113 41.970 42.059 0.041 0.000 1.159 114 L HN 0.888 nan 8.230 nan 0.000 0.442 115 N N 0.454 119.173 118.700 0.032 0.000 3.293 115 N HA 0.207 4.947 4.740 0.000 0.000 0.301 115 N C 0.567 176.095 175.510 0.031 0.000 1.491 115 N CA -0.090 52.976 53.050 0.026 0.000 0.769 115 N CB 0.090 38.589 38.487 0.019 0.000 2.393 115 N HN 0.300 nan 8.380 nan 0.000 0.487 116 S N -2.041 113.675 115.700 0.026 0.000 2.523 116 S HA 0.275 4.746 4.470 0.000 0.000 0.217 116 S C 0.924 175.540 174.600 0.026 0.000 0.996 116 S CA -0.499 57.718 58.200 0.028 0.000 0.921 116 S CB -0.073 63.141 63.200 0.023 0.000 0.829 116 S HN 0.376 nan 8.310 nan 0.000 0.495 117 R N 0.754 121.268 120.500 0.025 0.000 2.334 117 R HA 0.350 4.690 4.340 0.000 0.000 0.212 117 R C -0.562 175.755 176.300 0.030 0.000 0.897 117 R CA 0.195 56.309 56.100 0.023 0.000 1.056 117 R CB 0.614 30.928 30.300 0.023 0.000 1.046 117 R HN 0.304 nan 8.270 nan 0.000 0.513 118 V N 1.424 121.361 119.914 0.039 0.000 2.398 118 V HA 0.614 4.735 4.120 0.000 0.000 0.282 118 V C -0.427 175.707 176.094 0.066 0.000 1.014 118 V CA -0.734 61.597 62.300 0.052 0.000 0.838 118 V CB 1.284 33.137 31.823 0.050 0.000 1.018 118 V HN 0.242 nan 8.190 nan 0.000 0.432 119 A N 3.546 126.421 122.820 0.091 0.000 2.569 119 A HA 1.008 5.328 4.320 0.000 0.000 0.290 119 A C -0.186 177.493 177.584 0.158 0.000 1.136 119 A CA -0.179 51.923 52.037 0.109 0.000 0.710 119 A CB 2.172 21.237 19.000 0.109 0.000 1.303 119 A HN 0.940 nan 8.150 nan 0.000 0.413 120 S N -0.534 115.245 115.700 0.133 0.000 2.747 120 S HA 0.828 5.298 4.470 0.000 0.000 0.300 120 S C -0.644 174.012 174.600 0.094 0.000 1.121 120 S CA -0.440 57.841 58.200 0.134 0.000 0.995 120 S CB 1.283 64.540 63.200 0.095 0.000 1.113 120 S HN 1.434 nan 8.310 nan 0.000 0.547 121 I N 1.142 121.718 120.570 0.009 0.000 2.509 121 I HA 0.503 4.673 4.170 0.000 0.000 0.293 121 I C -0.518 175.541 176.117 -0.097 0.000 1.020 121 I CA -0.259 60.944 61.300 -0.163 0.000 1.088 121 I CB 2.152 39.814 38.000 -0.563 0.000 1.267 121 I HN 0.815 nan 8.210 nan 0.000 0.430 122 S N 6.879 122.524 115.700 -0.091 0.000 2.548 122 S HA 0.490 4.960 4.470 0.000 0.000 0.277 122 S C -0.031 174.539 174.600 -0.051 0.000 1.315 122 S CA -0.647 57.523 58.200 -0.050 0.000 1.050 122 S CB 0.458 63.634 63.200 -0.040 0.000 0.918 122 S HN 0.492 nan 8.310 nan 0.000 0.497 123 L N 3.890 125.098 121.223 -0.024 0.000 2.436 123 L HA 0.368 4.708 4.340 0.000 0.000 0.265 123 L C -1.815 175.049 176.870 -0.010 0.000 1.168 123 L CA -1.909 52.927 54.840 -0.007 0.000 0.815 123 L CB 0.390 42.454 42.059 0.009 0.000 1.109 123 L HN 0.405 nan 8.230 nan 0.000 0.462 124 P HA 0.224 nan 4.420 nan 0.000 0.276 124 P C -0.756 176.539 177.300 -0.008 0.000 1.252 124 P CA -0.386 62.706 63.100 -0.013 0.000 0.802 124 P CB 0.886 32.577 31.700 -0.016 0.000 1.035 128 c N 2.410 120.976 118.600 -0.057 0.000 2.632 128 c HA 0.710 5.280 4.570 0.000 0.000 0.415 128 c C 1.517 175.536 174.090 -0.118 0.000 1.332 128 c CA 0.149 56.425 56.329 -0.089 0.000 1.874 128 c CB -0.938 41.524 42.510 -0.079 0.000 2.596 128 c HN 1.043 nan 8.230 nan 0.000 0.590 129 A N 4.171 126.886 122.820 -0.175 0.000 2.386 129 A HA 0.530 4.850 4.320 0.000 0.000 0.248 129 A C 0.653 178.136 177.584 -0.169 0.000 1.082 129 A CA -0.081 51.852 52.037 -0.174 0.000 0.789 129 A CB 0.209 19.084 19.000 -0.208 0.000 1.025 129 A HN 1.047 nan 8.150 nan 0.000 0.490 133 G N 1.153 109.922 108.800 -0.050 0.000 2.159 133 G HA2 -0.103 3.857 3.960 0.000 0.000 0.256 133 G HA3 -0.103 3.857 3.960 0.000 0.000 0.256 133 G C 0.393 175.264 174.900 -0.048 0.000 0.977 133 G CA 0.691 45.764 45.100 -0.045 0.000 0.652 133 G HN 1.703 nan 8.290 nan 0.000 0.531 134 T N 1.982 116.496 114.554 -0.067 0.000 2.834 134 T HA 0.386 4.736 4.350 0.000 0.000 0.298 134 T C 0.439 175.105 174.700 -0.057 0.000 0.966 134 T CA 0.156 62.217 62.100 -0.065 0.000 1.141 134 T CB 1.269 70.082 68.868 -0.091 0.000 0.905 134 T HN 0.340 nan 8.240 nan 0.000 0.535 135 Q N 1.801 121.582 119.800 -0.033 0.000 2.286 135 Q HA 0.317 4.657 4.340 0.000 0.000 0.257 135 Q C -0.596 175.396 176.000 -0.013 0.000 0.941 135 Q CA -0.191 55.602 55.803 -0.016 0.000 0.912 135 Q CB 0.754 29.498 28.738 0.011 0.000 1.192 135 Q HN 0.740 nan 8.270 nan 0.000 0.410 136 c N 2.331 120.924 118.600 -0.012 0.000 2.719 136 c HA 0.585 5.155 4.570 0.000 0.000 0.327 136 c C -0.611 173.490 174.090 0.019 0.000 1.238 136 c CA -0.883 55.440 56.329 -0.011 0.000 1.727 136 c CB 1.283 43.767 42.510 -0.044 0.000 2.256 136 c HN 0.714 nan 8.230 nan 0.000 0.489 137 L N 2.556 123.797 121.223 0.030 0.000 2.280 137 L HA 0.654 4.994 4.340 0.000 0.000 0.287 137 L C -0.662 176.220 176.870 0.019 0.000 1.023 137 L CA -0.005 54.862 54.840 0.046 0.000 0.819 137 L CB 0.293 42.400 42.059 0.079 0.000 1.212 137 L HN 0.539 nan 8.230 nan 0.000 0.420 138 I N 4.347 124.914 120.570 -0.005 0.000 2.359 138 I HA 0.561 4.731 4.170 0.000 0.000 0.294 138 I C -0.082 176.004 176.117 -0.052 0.000 0.987 138 I CA -0.315 60.977 61.300 -0.013 0.000 1.225 138 I CB 1.606 39.606 38.000 -0.000 0.000 1.366 138 I HN 0.726 nan 8.210 nan 0.000 0.466 139 S N 3.517 119.180 115.700 -0.062 0.000 2.595 139 S HA 1.005 5.475 4.470 0.000 0.000 0.281 139 S C -0.473 174.007 174.600 -0.201 0.000 1.117 139 S CA -0.796 57.293 58.200 -0.185 0.000 0.873 139 S CB 2.512 65.570 63.200 -0.237 0.000 1.108 139 S HN 1.098 nan 8.310 nan 0.000 0.477 140 G N -0.315 108.260 108.800 -0.375 0.000 2.325 140 G HA2 0.380 4.340 3.960 0.000 0.000 0.297 140 G HA3 0.380 4.340 3.960 0.000 0.000 0.297 140 G C -1.370 173.249 174.900 -0.470 0.000 1.448 140 G CA -0.843 44.064 45.100 -0.322 0.000 0.838 140 G HN 0.638 nan 8.290 nan 0.000 0.579 141 W N 1.234 122.474 121.300 -0.100 0.000 3.194 141 W HA 0.399 5.059 4.660 0.000 0.000 0.408 141 W C 0.989 177.504 176.519 -0.007 0.000 1.072 141 W CA -0.034 57.208 57.345 -0.172 0.000 1.953 141 W CB 0.915 30.045 29.460 -0.550 0.000 1.091 141 W HN 0.782 nan 8.180 nan 0.000 0.699 142 G N 0.961 109.898 108.800 0.228 0.000 2.547 142 G HA2 -0.019 3.942 3.960 0.000 0.000 0.291 142 G HA3 -0.019 3.942 3.960 0.000 0.000 0.291 142 G C -0.033 175.012 174.900 0.241 0.000 1.211 142 G CA -0.544 44.747 45.100 0.319 0.000 0.950 142 G HN -0.079 nan 8.290 nan 0.000 0.504 143 N N -0.284 118.558 118.700 0.236 0.000 2.301 143 N HA -0.070 4.670 4.740 0.000 0.000 0.267 143 N C 1.665 177.145 175.510 -0.050 0.000 1.304 143 N CA 0.783 53.770 53.050 -0.105 0.000 0.851 143 N CB 0.803 39.173 38.487 -0.195 0.000 1.070 143 N HN 0.512 nan 8.380 nan 0.000 0.483 144 T N 0.161 114.669 114.554 -0.078 0.000 3.107 144 T HA 0.138 4.488 4.350 0.000 0.000 0.249 144 T C 0.252 174.926 174.700 -0.044 0.000 1.096 144 T CA 0.371 62.448 62.100 -0.039 0.000 1.012 144 T CB 0.009 68.862 68.868 -0.025 0.000 0.977 144 T HN 0.349 nan 8.240 nan 0.000 0.527 145 K N 1.272 121.628 120.400 -0.074 0.000 2.394 145 K HA 0.483 4.803 4.320 0.000 0.000 0.260 145 K C 0.453 177.028 176.600 -0.042 0.000 0.967 145 K CA -0.449 55.803 56.287 -0.058 0.000 0.855 145 K CB 1.887 34.341 32.500 -0.076 0.000 1.101 145 K HN -0.035 nan 8.250 nan 0.000 0.433 146 S N 0.808 116.498 115.700 -0.016 0.000 2.370 146 S HA -0.086 4.384 4.470 0.000 0.000 0.226 146 S C 0.609 175.209 174.600 -0.000 0.000 1.033 146 S CA 0.965 59.165 58.200 0.001 0.000 1.011 146 S CB 0.104 63.310 63.200 0.009 0.000 0.852 146 S HN 0.505 nan 8.310 nan 0.000 0.457 147 S N -0.158 115.537 115.700 -0.008 0.000 2.500 147 S HA 0.690 5.160 4.470 0.000 0.000 0.301 147 S C 0.173 174.761 174.600 -0.021 0.000 1.092 147 S CA -0.167 58.029 58.200 -0.007 0.000 1.030 147 S CB 1.722 64.921 63.200 -0.001 0.000 1.031 147 S HN 0.773 nan 8.310 nan 0.000 0.483 148 G N 1.635 110.420 108.800 -0.025 0.000 2.592 148 G HA2 0.023 3.983 3.960 0.000 0.000 0.684 148 G HA3 0.023 3.983 3.960 0.000 0.000 0.684 148 G C -0.940 173.904 174.900 -0.094 0.000 1.291 148 G CA -0.865 44.208 45.100 -0.045 0.000 0.891 148 G HN 0.772 nan 8.290 nan 0.000 0.544 149 T N 0.260 114.740 114.554 -0.123 0.000 2.890 149 T HA 0.698 5.048 4.350 0.000 0.000 0.295 149 T C -0.250 174.300 174.700 -0.249 0.000 0.993 149 T CA 0.365 62.321 62.100 -0.240 0.000 0.979 149 T CB 1.464 70.286 68.868 -0.077 0.000 0.967 149 T HN 1.706 nan 8.240 nan 0.000 0.441 150 S N 3.238 118.673 115.700 -0.442 0.000 2.666 150 S HA 0.289 4.759 4.470 0.000 0.000 0.165 150 S C -1.580 172.863 174.600 -0.261 0.000 0.865 150 S CA -0.602 57.452 58.200 -0.243 0.000 1.038 150 S CB -0.148 62.981 63.200 -0.119 0.000 1.507 150 S HN 0.533 nan 8.310 nan 0.000 0.422 151 Y N 3.966 124.300 120.300 0.058 0.000 2.404 151 Y HA 0.457 5.007 4.550 0.000 0.000 0.344 151 Y C -1.524 174.418 175.900 0.072 0.000 0.995 151 Y CA -1.689 56.457 58.100 0.076 0.000 1.201 151 Y CB 0.371 38.885 38.460 0.090 0.000 1.151 151 Y HN 0.408 nan 8.280 nan 0.000 0.517 152 P HA 0.188 nan 4.420 nan 0.000 0.279 152 P C -0.319 177.087 177.300 0.177 0.000 1.252 152 P CA -0.317 62.870 63.100 0.145 0.000 0.811 152 P CB 1.601 33.368 31.700 0.112 0.000 1.035 153 D N -0.676 119.805 120.400 0.134 0.000 2.097 153 D HA -0.071 4.569 4.640 0.000 0.000 0.197 153 D C 0.779 177.212 176.300 0.222 0.000 0.984 153 D CA 1.356 55.430 54.000 0.123 0.000 0.826 153 D CB -0.016 40.834 40.800 0.083 0.000 0.973 153 D HN 0.294 nan 8.370 nan 0.000 0.460 154 V N -1.218 118.837 119.914 0.235 0.000 2.994 154 V HA 0.467 4.587 4.120 0.000 0.000 0.318 154 V C -0.345 175.806 176.094 0.095 0.000 1.085 154 V CA -1.355 61.098 62.300 0.255 0.000 0.998 154 V CB 1.742 33.639 31.823 0.124 0.000 1.063 154 V HN -0.051 nan 8.190 nan 0.000 0.447 155 L N 2.416 123.596 121.223 -0.071 0.000 2.416 155 L HA 0.524 4.864 4.340 0.000 0.000 0.272 155 L C 0.089 176.728 176.870 -0.385 0.000 1.161 155 L CA 0.551 55.029 54.840 -0.602 0.000 0.845 155 L CB 0.396 42.077 42.059 -0.629 0.000 1.119 155 L HN 0.866 nan 8.230 nan 0.000 0.464 156 K N 3.031 123.169 120.400 -0.436 0.000 2.203 156 K HA 0.610 4.931 4.320 0.000 0.000 0.251 156 K C -1.251 175.102 176.600 -0.412 0.000 0.944 156 K CA -0.214 55.869 56.287 -0.340 0.000 0.829 156 K CB 1.500 33.867 32.500 -0.221 0.000 1.125 156 K HN 0.644 nan 8.250 nan 0.000 0.430 157 c N 2.485 120.731 118.600 -0.590 0.000 2.561 157 c HA 0.750 5.320 4.570 0.000 0.000 0.319 157 c C -1.405 172.285 174.090 -0.666 0.000 1.198 157 c CA -0.868 55.038 56.329 -0.704 0.000 1.665 157 c CB 0.782 42.692 42.510 -0.999 0.000 2.258 157 c HN 0.802 nan 8.230 nan 0.000 0.493 158 L N 2.555 123.627 121.223 -0.250 0.000 2.596 158 L HA 0.470 4.810 4.340 0.000 0.000 0.265 158 L C -1.030 175.911 176.870 0.119 0.000 0.962 158 L CA -0.142 54.709 54.840 0.018 0.000 0.891 158 L CB 0.706 42.783 42.059 0.029 0.000 1.248 158 L HN 0.629 nan 8.230 nan 0.000 0.410 159 K N 4.476 125.016 120.400 0.232 0.000 2.284 159 K HA 0.794 5.114 4.320 0.000 0.000 0.287 159 K C -0.551 176.188 176.600 0.232 0.000 1.081 159 K CA 0.021 56.425 56.287 0.196 0.000 0.910 159 K CB 1.343 33.958 32.500 0.192 0.000 1.088 159 K HN 0.665 nan 8.250 nan 0.000 0.478 160 A N 4.738 127.630 122.820 0.120 0.000 2.414 160 A HA 0.678 4.998 4.320 0.000 0.000 0.306 160 A C -2.720 174.804 177.584 -0.100 0.000 1.054 160 A CA -1.737 50.296 52.037 -0.007 0.000 0.724 160 A CB 1.288 20.274 19.000 -0.022 0.000 1.267 160 A HN 0.416 nan 8.150 nan 0.000 0.418 161 P HA 0.549 nan 4.420 nan 0.000 0.285 161 P C -0.619 176.618 177.300 -0.105 0.000 1.269 161 P CA -0.505 62.516 63.100 -0.131 0.000 0.844 161 P CB 0.927 32.540 31.700 -0.144 0.000 1.094 162 I N 1.248 121.777 120.570 -0.067 0.000 2.575 162 I HA 0.141 4.312 4.170 0.000 0.000 0.285 162 I C 0.732 176.845 176.117 -0.007 0.000 1.085 162 I CA -0.381 60.910 61.300 -0.014 0.000 1.403 162 I CB 0.157 38.087 38.000 -0.118 0.000 1.409 162 I HN 0.069 nan 8.210 nan 0.000 0.557 163 L N 4.720 125.977 121.223 0.056 0.000 2.375 163 L HA 0.366 4.706 4.340 0.000 0.000 0.268 163 L C 0.592 177.492 176.870 0.050 0.000 1.058 163 L CA -0.702 54.160 54.840 0.038 0.000 0.803 163 L CB 1.407 43.490 42.059 0.040 0.000 1.212 163 L HN 0.663 nan 8.230 nan 0.000 0.451 164 S N -1.276 114.442 115.700 0.030 0.000 2.579 164 S HA -0.036 4.435 4.470 0.000 0.000 0.275 164 S C 0.594 175.225 174.600 0.050 0.000 1.345 164 S CA -0.454 57.764 58.200 0.029 0.000 1.031 164 S CB 1.224 64.433 63.200 0.017 0.000 0.892 164 S HN 0.752 nan 8.310 nan 0.000 0.529 165 D N 1.786 122.216 120.400 0.049 0.000 2.218 165 D HA -0.108 4.532 4.640 0.000 0.000 0.204 165 D C 1.686 178.021 176.300 0.058 0.000 0.976 165 D CA 1.674 55.713 54.000 0.064 0.000 0.853 165 D CB -0.327 40.505 40.800 0.053 0.000 0.939 165 D HN 0.519 nan 8.370 nan 0.000 0.481 166 S N -0.873 114.852 115.700 0.042 0.000 2.357 166 S HA -0.130 4.340 4.470 0.000 0.000 0.221 166 S C 2.011 176.633 174.600 0.037 0.000 1.031 166 S CA 1.242 59.464 58.200 0.035 0.000 0.982 166 S CB -0.356 62.858 63.200 0.024 0.000 0.853 166 S HN 0.497 nan 8.310 nan 0.000 0.458 167 S N -0.043 115.678 115.700 0.034 0.000 2.527 167 S HA 0.019 4.489 4.470 0.000 0.000 0.222 167 S C 1.852 176.477 174.600 0.042 0.000 0.985 167 S CA 0.406 58.623 58.200 0.028 0.000 0.921 167 S CB -0.689 62.522 63.200 0.018 0.000 0.772 167 S HN 0.549 nan 8.310 nan 0.000 0.529 168 c N 1.851 120.494 118.600 0.071 0.000 2.466 168 c HA 0.220 4.790 4.570 0.000 0.000 0.278 168 c C 2.573 176.744 174.090 0.136 0.000 1.288 168 c CA 0.717 57.114 56.329 0.115 0.000 1.722 168 c CB -1.040 41.542 42.510 0.120 0.000 2.017 168 c HN 0.626 nan 8.230 nan 0.000 0.488 169 K N 0.276 120.738 120.400 0.104 0.000 2.365 169 K HA -0.079 4.241 4.320 0.000 0.000 0.199 169 K C 2.258 178.905 176.600 0.079 0.000 1.045 169 K CA 1.278 57.630 56.287 0.107 0.000 0.962 169 K CB -0.148 32.400 32.500 0.080 0.000 0.759 169 K HN 0.531 nan 8.250 nan 0.000 0.469 170 S N 0.691 116.417 115.700 0.045 0.000 2.406 170 S HA -0.013 4.458 4.470 0.000 0.000 0.224 170 S C 2.107 176.687 174.600 -0.034 0.000 1.030 170 S CA 0.811 59.017 58.200 0.011 0.000 0.958 170 S CB -0.026 63.176 63.200 0.003 0.000 0.811 170 S HN 0.301 nan 8.310 nan 0.000 0.489 171 A N 0.236 123.014 122.820 -0.069 0.000 1.892 171 A HA 0.014 4.334 4.320 0.000 0.000 0.218 171 A C 0.479 177.790 177.584 -0.454 0.000 1.188 171 A CA 1.252 53.127 52.037 -0.270 0.000 0.631 171 A CB -0.633 18.174 19.000 -0.321 0.000 0.822 171 A HN 0.707 nan 8.150 nan 0.000 0.447 172 Y N -0.255 120.072 120.300 0.044 0.000 2.662 172 Y HA 0.333 4.883 4.550 0.000 0.000 0.358 172 Y C -2.569 173.388 175.900 0.095 0.000 1.041 172 Y CA -2.958 55.199 58.100 0.095 0.000 1.184 172 Y CB 0.643 39.206 38.460 0.173 0.000 1.114 172 Y HN 0.118 nan 8.280 nan 0.000 0.650 173 P HA 0.003 nan 4.420 nan 0.000 0.260 173 P C 1.057 178.430 177.300 0.121 0.000 1.172 173 P CA 1.480 64.649 63.100 0.116 0.000 0.760 173 P CB 0.746 32.486 31.700 0.066 0.000 0.773 174 G N 3.177 112.037 108.800 0.100 0.000 2.155 174 G HA2 -0.315 3.646 3.960 0.000 0.000 0.257 174 G HA3 -0.315 3.646 3.960 0.000 0.000 0.257 174 G C 0.615 175.564 174.900 0.081 0.000 0.983 174 G CA 0.377 45.522 45.100 0.074 0.000 0.676 174 G HN 0.585 nan 8.290 nan 0.000 0.528 175 Q N -1.033 118.849 119.800 0.137 0.000 2.185 175 Q HA 0.360 4.700 4.340 0.000 0.000 0.234 175 Q C 0.593 176.714 176.000 0.202 0.000 0.819 175 Q CA -0.177 55.714 55.803 0.147 0.000 0.961 175 Q CB 1.071 29.948 28.738 0.230 0.000 1.140 175 Q HN 0.517 nan 8.270 nan 0.000 0.492 176 I N 2.238 122.919 120.570 0.185 0.000 2.336 176 I HA 0.228 4.398 4.170 0.000 0.000 0.292 176 I C 0.695 176.882 176.117 0.117 0.000 0.991 176 I CA -0.122 61.281 61.300 0.172 0.000 1.227 176 I CB 1.024 39.119 38.000 0.157 0.000 1.366 176 I HN 0.037 nan 8.210 nan 0.000 0.466 177 T N 1.136 115.757 114.554 0.111 0.000 2.923 177 T HA 0.265 4.615 4.350 0.000 0.000 0.281 177 T C 1.237 175.986 174.700 0.081 0.000 0.995 177 T CA -0.370 61.775 62.100 0.075 0.000 0.985 177 T CB 1.270 70.175 68.868 0.061 0.000 1.114 177 T HN 0.568 nan 8.240 nan 0.000 0.548 178 S N 0.432 116.166 115.700 0.057 0.000 2.493 178 S HA -0.104 4.367 4.470 0.000 0.000 0.243 178 S C 1.203 175.844 174.600 0.069 0.000 0.991 178 S CA 0.518 58.749 58.200 0.051 0.000 0.957 178 S CB -0.636 62.574 63.200 0.017 0.000 0.756 178 S HN 0.710 nan 8.310 nan 0.000 0.521 179 N N 0.718 119.472 118.700 0.089 0.000 2.270 179 N HA 0.338 5.078 4.740 0.000 0.000 0.198 179 N C -0.266 175.366 175.510 0.204 0.000 1.117 179 N CA 0.261 53.396 53.050 0.141 0.000 0.845 179 N CB 0.088 38.676 38.487 0.169 0.000 0.980 179 N HN 0.527 nan 8.380 nan 0.000 0.486 180 M N 0.329 120.036 119.600 0.179 0.000 2.598 180 M HA 0.450 4.930 4.480 0.000 0.000 0.317 180 M C -0.845 175.592 176.300 0.229 0.000 1.179 180 M CA -1.009 54.383 55.300 0.153 0.000 0.936 180 M CB 1.996 34.667 32.600 0.119 0.000 1.713 180 M HN -0.059 nan 8.290 nan 0.000 0.460 181 F N -0.970 119.032 119.950 0.086 0.000 2.629 181 F HA 0.817 5.344 4.527 0.000 0.000 0.316 181 F C -1.310 174.544 175.800 0.089 0.000 1.081 181 F CA -1.214 56.828 58.000 0.071 0.000 0.954 181 F CB 0.806 39.841 39.000 0.058 0.000 1.337 181 F HN 0.438 nan 8.300 nan 0.000 0.474 182 c N 1.947 120.685 118.600 0.230 0.000 2.365 182 c HA 0.926 5.497 4.570 0.000 0.000 0.349 182 c C -0.016 174.232 174.090 0.263 0.000 1.191 182 c CA -0.012 56.403 56.329 0.144 0.000 2.114 182 c CB 0.659 43.232 42.510 0.105 0.000 2.367 182 c HN 1.044 nan 8.230 nan 0.000 0.530 183 A N 2.390 125.346 122.820 0.226 0.000 2.550 183 A HA 0.591 4.911 4.320 0.000 0.000 0.282 183 A C -1.526 176.094 177.584 0.059 0.000 1.071 183 A CA -0.354 51.756 52.037 0.122 0.000 0.838 183 A CB 0.185 19.223 19.000 0.064 0.000 1.361 183 A HN 0.789 nan 8.150 nan 0.000 0.408 184 Y N 3.185 123.516 120.300 0.052 0.000 2.335 184 Y HA 0.297 4.847 4.550 0.000 0.000 0.339 184 Y C 1.168 177.082 175.900 0.024 0.000 0.987 184 Y CA -0.786 57.335 58.100 0.035 0.000 1.140 184 Y CB 1.292 39.772 38.460 0.032 0.000 1.173 184 Y HN 0.551 nan 8.280 nan 0.000 0.486 185 L N 2.222 123.523 121.223 0.131 0.000 2.362 185 L HA -0.115 4.225 4.340 0.000 0.000 0.219 185 L C 1.946 178.860 176.870 0.073 0.000 1.134 185 L CA 1.348 56.230 54.840 0.070 0.000 0.807 185 L CB -0.662 41.419 42.059 0.037 0.000 0.927 185 L HN 0.788 nan 8.230 nan 0.000 0.447 186 E N 0.044 120.307 120.200 0.104 0.000 2.110 186 E HA -0.028 4.322 4.350 0.000 0.000 0.193 186 E C 0.574 177.211 176.600 0.062 0.000 0.988 186 E CA 0.695 57.136 56.400 0.069 0.000 0.804 186 E CB 0.128 29.866 29.700 0.064 0.000 0.745 186 E HN 0.487 nan 8.360 nan 0.000 0.458 187 G N 1.068 109.927 108.800 0.098 0.000 3.017 187 G HA2 -0.153 3.808 3.960 0.000 0.000 0.680 187 G HA3 -0.153 3.808 3.960 0.000 0.000 0.680 187 G C -1.048 173.884 174.900 0.053 0.000 1.179 187 G CA -0.210 44.933 45.100 0.072 0.000 1.142 187 G HN 0.116 nan 8.290 nan 0.000 0.489 188 K N 0.336 120.774 120.400 0.065 0.000 6.826 188 K HA -0.047 4.273 4.320 0.000 0.000 0.788 188 K C -0.614 176.092 176.600 0.175 0.000 2.287 188 K CA 1.475 57.822 56.287 0.100 0.000 1.704 188 K CB -0.238 32.314 32.500 0.087 0.000 2.053 188 K HN 0.964 nan 8.250 nan 0.000 0.296 189 D N 0.076 120.552 120.400 0.127 0.000 2.725 189 D HA 0.315 4.955 4.640 0.000 0.000 0.292 189 D C -1.142 175.223 176.300 0.108 0.000 1.288 189 D CA 0.027 54.107 54.000 0.132 0.000 0.784 189 D CB 1.454 42.316 40.800 0.103 0.000 1.308 189 D HN 0.300 nan 8.370 nan 0.000 0.429 190 S N -0.447 115.324 115.700 0.120 0.000 2.654 190 S HA 0.790 5.260 4.470 0.000 0.000 0.283 190 S C -0.035 174.613 174.600 0.079 0.000 1.180 190 S CA -0.565 57.698 58.200 0.105 0.000 1.021 190 S CB 1.620 64.912 63.200 0.152 0.000 1.018 190 S HN 0.669 nan 8.310 nan 0.000 0.532 191 c N 0.433 119.093 118.600 0.101 0.000 3.335 191 c HA 0.532 5.103 4.570 0.000 0.000 0.356 191 c C -1.193 172.998 174.090 0.168 0.000 1.570 191 c CA -0.540 55.853 56.329 0.107 0.000 1.271 191 c CB 0.881 43.441 42.510 0.083 0.000 1.873 191 c HN 0.997 nan 8.230 nan 0.000 0.439 192 Q N 0.944 120.863 119.800 0.200 0.000 2.520 192 Q HA 0.375 4.715 4.340 0.000 0.000 0.320 192 Q C 0.918 177.140 176.000 0.371 0.000 1.104 192 Q CA 2.111 58.079 55.803 0.274 0.000 1.062 192 Q CB -0.178 28.737 28.738 0.295 0.000 1.005 192 Q HN 1.417 nan 8.270 nan 0.000 0.390 193 G N 2.562 111.547 108.800 0.307 0.000 2.380 193 G HA2 -0.178 3.782 3.960 0.000 0.000 0.197 193 G HA3 -0.178 3.782 3.960 0.000 0.000 0.197 193 G C 0.557 175.689 174.900 0.386 0.000 1.001 193 G CA 0.028 45.350 45.100 0.371 0.000 0.668 193 G HN 0.568 nan 8.290 nan 0.000 0.483 194 D N 0.879 121.440 120.400 0.268 0.000 2.327 194 D HA 0.228 4.868 4.640 0.000 0.000 0.205 194 D C 1.351 177.753 176.300 0.170 0.000 0.989 194 D CA 0.646 54.771 54.000 0.208 0.000 0.873 194 D CB 0.243 41.138 40.800 0.158 0.000 0.955 194 D HN 0.267 nan 8.370 nan 0.000 0.515 195 S N -0.696 115.107 115.700 0.172 0.000 2.593 195 S HA 0.238 4.708 4.470 0.000 0.000 0.300 195 S C 1.456 176.081 174.600 0.041 0.000 1.267 195 S CA 1.041 59.337 58.200 0.159 0.000 1.065 195 S CB 0.418 63.787 63.200 0.281 0.000 0.807 195 S HN 0.502 nan 8.310 nan 0.000 0.499 196 G N 2.981 111.795 108.800 0.022 0.000 2.253 196 G HA2 -0.203 3.757 3.960 0.000 0.000 0.251 196 G HA3 -0.203 3.757 3.960 0.000 0.000 0.251 196 G C 0.486 175.420 174.900 0.056 0.000 0.998 196 G CA 0.139 45.233 45.100 -0.011 0.000 0.621 196 G HN 1.137 nan 8.290 nan 0.000 0.524 197 G N 0.613 109.472 108.800 0.097 0.000 2.588 197 G HA2 0.638 4.598 3.960 0.000 0.000 0.281 197 G HA3 0.638 4.598 3.960 0.000 0.000 0.281 197 G C -2.314 172.667 174.900 0.134 0.000 1.236 197 G CA -0.396 44.775 45.100 0.118 0.000 0.969 197 G HN 0.333 nan 8.290 nan 0.000 0.504 198 P HA 0.341 nan 4.420 nan 0.000 0.286 198 P C -0.683 176.678 177.300 0.102 0.000 1.261 198 P CA -0.538 62.648 63.100 0.144 0.000 0.821 198 P CB 1.872 33.721 31.700 0.249 0.000 1.013 199 V N 3.662 123.615 119.914 0.064 0.000 2.275 199 V HA 0.174 4.294 4.120 0.000 0.000 0.272 199 V C 0.264 176.366 176.094 0.014 0.000 1.028 199 V CA -0.640 61.660 62.300 0.000 0.000 0.810 199 V CB 1.294 33.067 31.823 -0.083 0.000 1.043 199 V HN 0.250 nan 8.190 nan 0.000 0.453 200 V N 4.018 123.940 119.914 0.013 0.000 2.370 200 V HA 0.354 4.474 4.120 0.000 0.000 0.279 200 V C -0.043 176.039 176.094 -0.020 0.000 1.029 200 V CA -0.194 62.090 62.300 -0.026 0.000 0.870 200 V CB 1.365 33.173 31.823 -0.026 0.000 0.984 200 V HN 0.946 nan 8.190 nan 0.000 0.451 201 c N 3.481 122.056 118.600 -0.043 0.000 2.344 201 c HA 0.517 5.087 4.570 0.000 0.000 0.326 201 c C 0.809 174.873 174.090 -0.042 0.000 1.201 201 c CA -0.757 55.546 56.329 -0.043 0.000 1.410 201 c CB 0.105 42.570 42.510 -0.074 0.000 2.070 201 c HN 1.028 nan 8.230 nan 0.000 0.445 202 S N 1.581 117.266 115.700 -0.025 0.000 3.812 202 S HA -0.101 4.370 4.470 0.000 0.000 0.341 202 S C 1.204 175.789 174.600 -0.024 0.000 1.057 202 S CA 1.498 59.686 58.200 -0.021 0.000 1.015 202 S CB -1.498 61.685 63.200 -0.028 0.000 0.893 202 S HN 2.288 nan 8.310 nan 0.000 0.476 203 G N -0.268 108.518 108.800 -0.024 0.000 2.253 203 G HA2 -0.325 3.636 3.960 0.000 0.000 0.251 203 G HA3 -0.325 3.636 3.960 0.000 0.000 0.251 203 G C 0.051 174.902 174.900 -0.080 0.000 0.998 203 G CA 0.878 45.955 45.100 -0.038 0.000 0.621 203 G HN 0.691 nan 8.290 nan 0.000 0.524 210 Q N 2.527 122.337 119.800 0.017 0.000 2.349 210 Q HA 0.482 4.822 4.340 0.000 0.000 0.209 210 Q C 0.641 176.783 176.000 0.237 0.000 0.920 210 Q CA 0.829 56.660 55.803 0.046 0.000 0.901 210 Q CB 1.654 30.335 28.738 -0.094 0.000 1.021 210 Q HN 0.756 nan 8.270 nan 0.000 0.519 211 G N 0.312 109.279 108.800 0.278 0.000 2.672 211 G HA2 0.668 4.628 3.960 0.000 0.000 0.292 211 G HA3 0.668 4.628 3.960 0.000 0.000 0.292 211 G C -1.374 173.658 174.900 0.220 0.000 1.375 211 G CA -0.611 44.719 45.100 0.384 0.000 0.890 211 G HN 0.017 nan 8.290 nan 0.000 0.476 212 I N 0.931 121.630 120.570 0.216 0.000 2.447 212 I HA 0.237 4.407 4.170 0.000 0.000 0.287 212 I C 0.106 176.369 176.117 0.243 0.000 1.023 212 I CA -0.958 60.452 61.300 0.184 0.000 1.083 212 I CB 2.202 40.270 38.000 0.113 0.000 1.245 212 I HN 0.161 nan 8.210 nan 0.000 0.434 213 V N 5.135 125.218 119.914 0.281 0.000 2.644 213 V HA -0.046 4.075 4.120 0.000 0.000 0.305 213 V C 0.772 176.916 176.094 0.083 0.000 1.053 213 V CA 0.851 63.264 62.300 0.189 0.000 1.186 213 V CB 0.708 32.646 31.823 0.193 0.000 0.895 213 V HN 0.990 nan 8.190 nan 0.000 0.490 214 S N 4.369 120.023 115.700 -0.077 0.000 3.889 214 S HA 0.390 4.860 4.470 0.000 0.000 0.185 214 S C -0.218 174.468 174.600 0.143 0.000 0.937 214 S CA 0.075 58.364 58.200 0.149 0.000 0.985 214 S CB 0.604 63.899 63.200 0.157 0.000 1.299 214 S HN 0.898 nan 8.310 nan 0.000 0.673 215 W N 0.737 121.880 121.300 -0.261 0.000 3.018 215 W HA 0.705 5.365 4.660 0.000 0.000 0.382 215 W C -0.513 175.831 176.519 -0.291 0.000 1.161 215 W CA -0.475 56.715 57.345 -0.259 0.000 1.144 215 W CB 0.440 29.746 29.460 -0.257 0.000 1.499 215 W HN 0.762 nan 8.180 nan 0.000 0.596 216 G N 0.346 109.144 108.800 -0.004 0.000 2.387 216 G HA2 0.382 4.342 3.960 0.000 0.000 0.294 216 G HA3 0.382 4.342 3.960 0.000 0.000 0.294 216 G C -1.696 173.348 174.900 0.241 0.000 1.509 216 G CA -0.284 44.746 45.100 -0.118 0.000 0.806 216 G HN 0.676 nan 8.290 nan 0.000 0.546 220 c N 0.634 119.269 118.600 0.058 0.000 3.276 220 c HA 0.833 5.403 4.570 0.000 0.000 0.226 220 c C -0.092 174.028 174.090 0.050 0.000 1.502 220 c CA -0.417 55.943 56.329 0.052 0.000 1.488 220 c CB -1.425 41.115 42.510 0.050 0.000 2.014 220 c HN 0.693 nan 8.230 nan 0.000 0.492 221 Q N 0.093 119.919 119.800 0.044 0.000 3.191 221 Q HA 0.028 4.369 4.340 0.000 0.000 0.172 221 Q C -1.369 174.646 176.000 0.025 0.000 1.015 221 Q CA -0.473 55.349 55.803 0.032 0.000 1.081 221 Q CB 0.543 29.299 28.738 0.030 0.000 2.182 221 Q HN 0.539 nan 8.270 nan 0.000 0.576 222 K N 2.301 122.710 120.400 0.015 0.000 2.451 222 K HA 0.095 4.415 4.320 0.000 0.000 0.280 222 K C 0.232 176.826 176.600 -0.011 0.000 1.020 222 K CA 0.282 56.575 56.287 0.011 0.000 1.008 222 K CB 0.147 32.651 32.500 0.007 0.000 0.917 222 K HN 0.636 nan 8.250 nan 0.000 0.478 223 N N 1.513 120.204 118.700 -0.015 0.000 2.878 223 N HA -0.179 4.561 4.740 0.000 0.000 0.247 223 N C -1.081 174.356 175.510 -0.121 0.000 1.021 223 N CA 1.192 54.210 53.050 -0.054 0.000 0.873 223 N CB -0.646 37.806 38.487 -0.058 0.000 1.128 223 N HN 0.535 nan 8.380 nan 0.000 0.571 224 K N 0.688 121.038 120.400 -0.084 0.000 2.687 224 K HA 0.288 4.609 4.320 0.000 0.000 0.197 224 K C -2.490 174.129 176.600 0.032 0.000 1.049 224 K CA -1.155 55.054 56.287 -0.130 0.000 1.030 224 K CB 1.833 34.289 32.500 -0.074 0.000 1.261 224 K HN -0.018 nan 8.250 nan 0.000 0.565 225 P HA -0.024 nan 4.420 nan 0.000 0.270 225 P C 0.339 177.666 177.300 0.045 0.000 1.223 225 P CA -0.193 62.952 63.100 0.074 0.000 0.785 225 P CB 0.604 32.344 31.700 0.067 0.000 0.923 226 G N 0.335 109.128 108.800 -0.011 0.000 2.491 226 G HA2 0.388 4.348 3.960 0.000 0.000 0.242 226 G HA3 0.388 4.348 3.960 0.000 0.000 0.242 226 G C -0.515 174.062 174.900 -0.539 0.000 1.266 226 G CA -0.404 44.531 45.100 -0.275 0.000 0.844 226 G HN 0.357 nan 8.290 nan 0.000 0.571 227 V N 2.062 121.380 119.914 -0.994 0.000 2.427 227 V HA 0.439 4.559 4.120 0.000 0.000 0.286 227 V C -0.803 174.595 176.094 -1.161 0.000 1.034 227 V CA -0.568 61.061 62.300 -1.118 0.000 0.893 227 V CB 0.736 31.493 31.823 -1.776 0.000 0.982 227 V HN 0.616 nan 8.190 nan 0.000 0.452 228 Y N 0.722 120.645 120.300 -0.629 0.000 2.499 228 Y HA 0.468 5.018 4.550 0.000 0.000 0.347 228 Y C 0.786 176.436 175.900 -0.417 0.000 0.987 228 Y CA -0.891 56.854 58.100 -0.591 0.000 1.044 228 Y CB 1.844 39.678 38.460 -1.044 0.000 1.245 228 Y HN 0.549 nan 8.280 nan 0.000 0.461 229 T N 2.621 117.179 114.554 0.007 0.000 2.853 229 T HA 0.055 4.405 4.350 0.000 0.000 0.298 229 T C 0.055 174.929 174.700 0.291 0.000 0.978 229 T CA -0.482 61.698 62.100 0.133 0.000 1.152 229 T CB 0.126 69.056 68.868 0.103 0.000 0.914 229 T HN 0.374 nan 8.240 nan 0.000 0.539 230 K N 3.687 124.338 120.400 0.418 0.000 2.237 230 K HA 0.150 4.470 4.320 0.000 0.000 0.283 230 K C 1.048 177.898 176.600 0.416 0.000 1.080 230 K CA -0.313 56.281 56.287 0.513 0.000 0.965 230 K CB -0.083 32.644 32.500 0.379 0.000 1.098 230 K HN 0.404 nan 8.250 nan 0.000 0.434 231 V N 3.380 123.518 119.914 0.374 0.000 2.594 231 V HA -0.317 3.803 4.120 0.000 0.000 0.253 231 V C 2.287 178.530 176.094 0.249 0.000 1.069 231 V CA 1.746 64.253 62.300 0.344 0.000 1.082 231 V CB -0.957 31.006 31.823 0.232 0.000 0.680 231 V HN 0.994 nan 8.190 nan 0.000 0.469 232 c N 0.387 119.070 118.600 0.138 0.000 2.422 232 c HA -0.049 4.521 4.570 0.000 0.000 0.286 232 c C 2.111 176.204 174.090 0.005 0.000 1.412 232 c CA 0.575 56.935 56.329 0.051 0.000 1.786 232 c CB -1.580 40.927 42.510 -0.004 0.000 1.835 232 c HN 0.578 nan 8.230 nan 0.000 0.533 233 N N -0.478 118.192 118.700 -0.051 0.000 2.412 233 N HA 0.097 4.837 4.740 0.000 0.000 0.184 233 N C 0.511 175.807 175.510 -0.357 0.000 1.101 233 N CA 0.753 53.649 53.050 -0.257 0.000 0.881 233 N CB -0.243 37.954 38.487 -0.483 0.000 0.969 233 N HN 0.733 nan 8.380 nan 0.000 0.459 234 Y N -0.936 119.439 120.300 0.125 0.000 2.481 234 Y HA 0.245 4.795 4.550 0.000 0.000 0.247 234 Y C 1.829 177.880 175.900 0.251 0.000 1.151 234 Y CA -0.211 58.023 58.100 0.223 0.000 1.238 234 Y CB 0.346 38.965 38.460 0.265 0.000 1.179 234 Y HN -0.203 nan 8.280 nan 0.000 0.524 235 V N -0.859 119.184 119.914 0.215 0.000 2.407 235 V HA -0.271 3.849 4.120 0.000 0.000 0.248 235 V C 2.071 178.234 176.094 0.115 0.000 1.055 235 V CA 2.335 64.724 62.300 0.148 0.000 1.049 235 V CB -0.635 31.235 31.823 0.077 0.000 0.662 235 V HN 0.353 nan 8.190 nan 0.000 0.455 236 S N -1.119 114.650 115.700 0.114 0.000 2.353 236 S HA -0.297 4.173 4.470 0.000 0.000 0.222 236 S C 1.518 176.192 174.600 0.125 0.000 1.035 236 S CA 1.973 60.229 58.200 0.094 0.000 1.025 236 S CB -0.628 62.622 63.200 0.082 0.000 0.902 236 S HN 0.780 nan 8.310 nan 0.000 0.440 237 W N 2.300 123.637 121.300 0.062 0.000 2.321 237 W HA -0.175 4.486 4.660 0.000 0.000 0.306 237 W C 1.750 178.287 176.519 0.030 0.000 1.217 237 W CA 1.363 58.755 57.345 0.078 0.000 1.257 237 W CB -0.437 29.149 29.460 0.209 0.000 1.145 237 W HN 0.211 nan 8.180 nan 0.000 0.509 238 I N 0.500 121.087 120.570 0.029 0.000 2.133 238 I HA -0.324 3.847 4.170 0.000 0.000 0.238 238 I C 2.439 178.329 176.117 -0.378 0.000 1.074 238 I CA 1.786 62.918 61.300 -0.280 0.000 1.342 238 I CB -0.694 37.312 38.000 0.010 0.000 1.053 238 I HN -0.099 nan 8.210 nan 0.000 0.404 239 K N 0.165 120.439 120.400 -0.210 0.000 2.063 239 K HA -0.269 4.051 4.320 0.000 0.000 0.208 239 K C 2.168 178.610 176.600 -0.264 0.000 1.048 239 K CA 1.530 57.686 56.287 -0.218 0.000 0.928 239 K CB -0.166 32.266 32.500 -0.113 0.000 0.713 239 K HN 0.139 nan 8.250 nan 0.000 0.442 240 Q N 0.339 119.995 119.800 -0.241 0.000 2.172 240 Q HA -0.067 4.274 4.340 0.000 0.000 0.200 240 Q C 1.638 177.436 176.000 -0.337 0.000 0.964 240 Q CA 1.742 57.406 55.803 -0.231 0.000 0.855 240 Q CB -0.019 28.637 28.738 -0.136 0.000 0.918 240 Q HN 0.209 nan 8.270 nan 0.000 0.444 241 T N 0.708 114.934 114.554 -0.548 0.000 2.821 241 T HA -0.065 4.285 4.350 0.000 0.000 0.267 241 T C 1.428 175.715 174.700 -0.688 0.000 1.046 241 T CA 0.988 62.702 62.100 -0.644 0.000 1.139 241 T CB -0.090 68.147 68.868 -1.052 0.000 0.871 241 T HN 0.170 nan 8.240 nan 0.000 0.454 242 I N 1.966 122.001 120.570 -0.892 0.000 2.286 242 I HA -0.047 4.123 4.170 0.000 0.000 0.248 242 I C 2.700 178.450 176.117 -0.611 0.000 1.115 242 I CA 0.485 61.014 61.300 -1.286 0.000 1.392 242 I CB -1.578 35.741 38.000 -1.136 0.000 1.065 242 I HN 0.201 nan 8.210 nan 0.000 0.418 243 A N -0.047 122.540 122.820 -0.389 0.000 2.123 243 A HA 0.005 4.325 4.320 0.000 0.000 0.214 243 A C 1.845 179.362 177.584 -0.112 0.000 1.152 243 A CA 1.117 53.039 52.037 -0.191 0.000 0.728 243 A CB -0.421 18.486 19.000 -0.155 0.000 0.814 243 A HN 0.484 nan 8.150 nan 0.000 0.464 244 S N -0.762 114.857 115.700 -0.136 0.000 2.711 244 S HA 0.381 4.851 4.470 0.000 0.000 0.247 244 S C -0.103 174.485 174.600 -0.019 0.000 1.079 244 S CA -0.771 57.389 58.200 -0.068 0.000 1.050 244 S CB -0.163 62.991 63.200 -0.077 0.000 0.885 244 S HN 0.376 nan 8.310 nan 0.000 0.498 245 N N 0.000 118.725 118.700 0.041 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.153 53.050 0.172 0.000 0.885 245 N CB 0.000 38.653 38.487 0.276 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667