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 1lqe_1_A 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 0.000 176.109 176.117 -0.013 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 17 V N 4.039 123.957 119.914 0.006 0.000 2.427 17 V HA 0.687 4.803 4.120 -0.006 0.000 0.286 17 V C 1.169 177.264 176.094 0.002 0.000 1.034 17 V CA 0.452 62.752 62.300 -0.001 0.000 0.893 17 V CB 1.291 33.119 31.823 0.009 0.000 0.982 17 V HN 1.143 nan 8.190 nan 0.000 0.452 18 G N 3.537 112.331 108.800 -0.009 0.000 2.179 18 G HA2 -0.149 3.808 3.960 -0.006 0.000 0.257 18 G HA3 -0.149 3.808 3.960 -0.006 0.000 0.257 18 G C 0.468 175.373 174.900 0.008 0.000 1.010 18 G CA 0.281 45.374 45.100 -0.012 0.000 0.736 18 G HN 1.297 nan 8.290 nan 0.000 0.513 19 G N -0.797 108.006 108.800 0.004 0.000 2.736 19 G HA2 0.887 4.844 3.960 -0.006 0.000 0.229 19 G HA3 0.887 4.844 3.960 -0.006 0.000 0.229 19 G C -0.339 174.599 174.900 0.063 0.000 1.380 19 G CA -0.436 44.666 45.100 0.004 0.000 1.040 19 G HN 1.294 nan 8.290 nan 0.000 0.568 20 Y N -3.280 117.001 120.300 -0.031 0.000 2.609 20 Y HA 0.683 5.234 4.550 0.001 0.000 0.342 20 Y C -0.187 175.686 175.900 -0.044 0.000 1.058 20 Y CA -1.337 56.744 58.100 -0.032 0.000 1.055 20 Y CB 0.709 39.153 38.460 -0.026 0.000 1.292 20 Y HN 0.395 nan 8.280 nan 0.000 0.476 21 T N 1.871 116.479 114.554 0.090 0.000 2.769 21 T HA 0.083 4.429 4.350 -0.006 0.000 0.293 21 T C 0.852 175.581 174.700 0.048 0.000 0.931 21 T CA -0.242 61.860 62.100 0.003 0.000 1.139 21 T CB 0.114 69.008 68.868 0.043 0.000 0.881 21 T HN 0.909 nan 8.240 nan 0.000 0.532 22 c N 2.832 121.357 118.600 -0.124 0.000 2.388 22 c HA 0.302 4.868 4.570 -0.006 0.000 0.277 22 c C 1.686 175.802 174.090 0.044 0.000 1.210 22 c CA 0.596 56.887 56.329 -0.063 0.000 1.743 22 c CB -1.566 40.836 42.510 -0.181 0.000 2.047 22 c HN 1.208 nan 8.230 nan 0.000 0.458 23 G N -1.101 107.699 108.800 0.001 0.000 2.764 23 G HA2 0.463 4.420 3.960 -0.006 0.000 0.678 23 G HA3 0.463 4.420 3.960 -0.006 0.000 0.678 23 G C -0.580 174.319 174.900 -0.001 0.000 1.341 23 G CA -0.435 44.677 45.100 0.019 0.000 0.836 23 G HN 1.048 nan 8.290 nan 0.000 0.632 24 A N 2.418 125.246 122.820 0.013 0.000 2.561 24 A HA 0.454 4.771 4.320 -0.006 0.000 0.251 24 A C 1.486 179.075 177.584 0.008 0.000 1.062 24 A CA 1.175 53.224 52.037 0.019 0.000 0.761 24 A CB -0.264 18.754 19.000 0.030 0.000 0.986 24 A HN 1.975 nan 8.150 nan 0.000 0.510 25 N N 1.007 119.708 118.700 0.001 0.000 2.741 25 N HA -0.189 4.547 4.740 -0.006 0.000 0.250 25 N C 0.839 176.330 175.510 -0.032 0.000 1.115 25 N CA 1.606 54.650 53.050 -0.011 0.000 0.724 25 N CB -1.836 36.656 38.487 0.008 0.000 1.090 25 N HN 1.063 nan 8.380 nan 0.000 0.558 26 T N -3.876 110.649 114.554 -0.047 0.000 3.100 26 T HA 0.240 4.587 4.350 -0.006 0.000 0.253 26 T C 0.810 175.457 174.700 -0.088 0.000 1.118 26 T CA 0.368 62.445 62.100 -0.038 0.000 1.058 26 T CB 0.464 69.326 68.868 -0.009 0.000 0.953 26 T HN 0.038 nan 8.240 nan 0.000 0.515 27 V N 3.568 123.367 119.914 -0.192 0.000 2.383 27 V HA 0.293 4.410 4.120 -0.006 0.000 0.261 27 V C -1.645 174.151 176.094 -0.495 0.000 0.987 27 V CA -1.648 60.391 62.300 -0.435 0.000 0.853 27 V CB 1.244 32.782 31.823 -0.476 0.000 1.095 27 V HN 0.154 nan 8.190 nan 0.000 0.461 28 P HA -0.149 nan 4.420 nan 0.000 0.228 28 P C 0.941 178.182 177.300 -0.098 0.000 1.151 28 P CA 1.251 64.271 63.100 -0.133 0.000 0.770 28 P CB 0.076 31.775 31.700 -0.002 0.000 0.786 29 Y N -1.467 118.860 120.300 0.045 0.000 2.482 29 Y HA 0.398 4.944 4.550 -0.008 0.000 0.270 29 Y C 1.181 177.121 175.900 0.067 0.000 1.152 29 Y CA -1.125 57.008 58.100 0.054 0.000 1.292 29 Y CB -1.292 37.197 38.460 0.047 0.000 1.070 29 Y HN -0.153 nan 8.280 nan 0.000 0.528 30 Q N 2.856 122.507 119.800 -0.248 0.000 2.297 30 Q HA 0.396 4.732 4.340 -0.006 0.000 0.267 30 Q C -0.446 175.636 176.000 0.137 0.000 1.006 30 Q CA -0.381 55.395 55.803 -0.045 0.000 0.896 30 Q CB 1.168 29.774 28.738 -0.220 0.000 1.186 30 Q HN 0.363 nan 8.270 nan 0.000 0.392 31 V N 1.138 121.173 119.914 0.202 0.000 2.960 31 V HA 0.829 4.945 4.120 -0.006 0.000 0.315 31 V C -0.749 175.495 176.094 0.249 0.000 1.087 31 V CA -0.694 61.721 62.300 0.191 0.000 0.982 31 V CB 2.125 34.005 31.823 0.096 0.000 1.039 31 V HN 0.727 nan 8.190 nan 0.000 0.437 32 S N 3.428 119.169 115.700 0.069 0.000 2.449 32 S HA 0.670 5.137 4.470 -0.006 0.000 0.310 32 S C -0.661 173.789 174.600 -0.249 0.000 1.096 32 S CA -0.738 57.419 58.200 -0.073 0.000 1.095 32 S CB 0.522 63.450 63.200 -0.453 0.000 1.007 32 S HN 0.791 nan 8.310 nan 0.000 0.474 33 L N 5.670 126.609 121.223 -0.472 0.000 2.260 33 L HA 0.469 4.806 4.340 -0.006 0.000 0.289 33 L C 0.737 177.099 176.870 -0.848 0.000 1.057 33 L CA -0.510 53.901 54.840 -0.716 0.000 0.811 33 L CB 0.653 42.068 42.059 -1.073 0.000 1.184 33 L HN 0.672 nan 8.230 nan 0.000 0.429 38 G N 0.587 109.284 108.800 -0.173 0.000 2.175 38 G HA2 -0.103 3.853 3.960 -0.006 0.000 0.244 38 G HA3 -0.103 3.853 3.960 -0.006 0.000 0.244 38 G C -0.168 174.812 174.900 0.133 0.000 0.982 38 G CA 0.765 45.868 45.100 0.005 0.000 0.641 38 G HN 2.115 nan 8.290 nan 0.000 0.527 39 Y N -2.738 117.532 120.300 -0.050 0.000 2.687 39 Y HA 0.669 5.216 4.550 -0.006 0.000 0.338 39 Y C -0.576 175.318 175.900 -0.009 0.000 1.189 39 Y CA -1.489 56.583 58.100 -0.046 0.000 1.097 39 Y CB 0.104 38.534 38.460 -0.049 0.000 1.342 39 Y HN 0.485 nan 8.280 nan 0.000 0.461 40 H N 2.587 121.590 119.070 -0.111 0.000 2.819 40 H HA 0.367 4.920 4.556 -0.006 0.000 0.303 40 H C -0.085 175.215 175.328 -0.047 0.000 1.058 40 H CA 0.066 55.979 56.048 -0.226 0.000 1.471 40 H CB 0.546 30.144 29.762 -0.274 0.000 1.480 40 H HN 0.655 nan 8.280 nan 0.000 0.517 41 F N 1.264 120.766 119.950 -0.747 0.000 2.789 41 F HA 0.450 4.974 4.527 -0.005 0.000 0.320 41 F C -0.407 175.132 175.800 -0.435 0.000 1.079 41 F CA -0.697 57.047 58.000 -0.427 0.000 1.205 41 F CB 0.026 38.854 39.000 -0.286 0.000 1.046 41 F HN 0.443 nan 8.300 nan 0.000 0.586 42 c N 0.354 118.239 118.600 -1.192 0.000 3.312 42 c HA 0.749 5.316 4.570 -0.006 0.000 0.332 42 c C 0.573 174.420 174.090 -0.404 0.000 1.340 42 c CA -0.590 55.382 56.329 -0.595 0.000 1.265 42 c CB 1.171 43.391 42.510 -0.483 0.000 1.563 42 c HN 0.682 nan 8.230 nan 0.000 0.471 43 G N -0.241 108.544 108.800 -0.025 0.000 2.613 43 G HA2 0.854 4.811 3.960 -0.006 0.000 0.303 43 G HA3 0.854 4.811 3.960 -0.006 0.000 0.303 43 G C -0.316 174.610 174.900 0.042 0.000 1.312 43 G CA 0.143 45.333 45.100 0.150 0.000 1.036 43 G HN 1.480 nan 8.290 nan 0.000 0.513 44 G N -1.891 106.972 108.800 0.105 0.000 2.495 44 G HA2 0.530 4.487 3.960 -0.006 0.000 0.294 44 G HA3 0.530 4.487 3.960 -0.006 0.000 0.294 44 G C -1.424 173.565 174.900 0.149 0.000 1.397 44 G CA -0.280 44.874 45.100 0.089 0.000 0.790 44 G HN 0.923 nan 8.290 nan 0.000 0.486 45 S N -0.672 115.122 115.700 0.157 0.000 2.557 45 S HA 0.529 4.995 4.470 -0.006 0.000 0.291 45 S C -0.962 173.748 174.600 0.183 0.000 1.116 45 S CA -0.501 57.827 58.200 0.214 0.000 0.992 45 S CB 1.763 65.077 63.200 0.190 0.000 1.028 45 S HN 0.765 nan 8.310 nan 0.000 0.484 46 L N 4.776 126.124 121.223 0.209 0.000 2.315 46 L HA 0.465 4.802 4.340 -0.006 0.000 0.283 46 L C 0.555 177.520 176.870 0.157 0.000 1.089 46 L CA 0.104 55.047 54.840 0.173 0.000 0.833 46 L CB 0.096 42.253 42.059 0.163 0.000 1.170 46 L HN 0.818 nan 8.230 nan 0.000 0.442 47 I N 2.031 122.689 120.570 0.146 0.000 3.968 47 I HA 0.332 4.498 4.170 -0.006 0.000 0.328 47 I C 0.279 176.460 176.117 0.107 0.000 1.290 47 I CA -0.129 61.234 61.300 0.106 0.000 1.163 47 I CB -0.374 37.675 38.000 0.082 0.000 1.024 47 I HN 0.717 nan 8.210 nan 0.000 0.413 48 N N 0.117 118.905 118.700 0.145 0.000 3.261 48 N HA 0.012 4.749 4.740 -0.006 0.000 0.248 48 N C 0.172 175.767 175.510 0.141 0.000 1.498 48 N CA 0.088 53.220 53.050 0.137 0.000 0.884 48 N CB 0.769 39.342 38.487 0.143 0.000 1.428 48 N HN -0.048 nan 8.380 nan 0.000 0.517 49 S N -1.045 114.724 115.700 0.115 0.000 2.469 49 S HA -0.169 4.298 4.470 -0.006 0.000 0.238 49 S C 1.111 175.747 174.600 0.059 0.000 0.998 49 S CA 1.208 59.457 58.200 0.081 0.000 0.957 49 S CB -0.321 62.916 63.200 0.061 0.000 0.764 49 S HN 0.647 nan 8.310 nan 0.000 0.514 50 Q N -1.237 118.616 119.800 0.087 0.000 2.140 50 Q HA 0.308 4.645 4.340 -0.006 0.000 0.227 50 Q C -1.370 174.496 176.000 -0.224 0.000 0.798 50 Q CA -0.334 55.426 55.803 -0.071 0.000 0.987 50 Q CB 0.791 29.460 28.738 -0.116 0.000 1.161 50 Q HN 0.627 nan 8.270 nan 0.000 0.480 51 W N -0.124 121.185 121.300 0.014 0.000 2.915 51 W HA 0.586 5.242 4.660 -0.006 0.000 0.337 51 W C -0.870 175.665 176.519 0.027 0.000 1.102 51 W CA -0.642 56.710 57.345 0.012 0.000 1.224 51 W CB 1.460 30.919 29.460 -0.003 0.000 1.416 51 W HN -0.352 nan 8.180 nan 0.000 0.503 52 V N 3.122 123.205 119.914 0.283 0.000 2.680 52 V HA 0.581 4.698 4.120 -0.006 0.000 0.309 52 V C -0.718 175.499 176.094 0.204 0.000 1.052 52 V CA -1.139 61.276 62.300 0.191 0.000 0.908 52 V CB 1.955 33.842 31.823 0.107 0.000 1.001 52 V HN 0.277 nan 8.190 nan 0.000 0.431 53 V N 3.161 123.171 119.914 0.161 0.000 2.459 53 V HA 0.760 4.876 4.120 -0.006 0.000 0.295 53 V C 0.101 176.258 176.094 0.105 0.000 1.029 53 V CA 0.124 62.511 62.300 0.145 0.000 0.874 53 V CB 1.685 33.587 31.823 0.131 0.000 0.985 53 V HN 0.970 nan 8.190 nan 0.000 0.438 54 S N 2.892 118.640 115.700 0.081 0.000 2.903 54 S HA 0.882 5.349 4.470 -0.006 0.000 0.314 54 S C -0.591 174.002 174.600 -0.012 0.000 1.177 54 S CA 0.088 58.305 58.200 0.027 0.000 0.859 54 S CB 1.745 64.942 63.200 -0.005 0.000 1.265 54 S HN 1.106 nan 8.310 nan 0.000 0.584 55 A N 0.587 123.356 122.820 -0.086 0.000 2.304 55 A HA 0.739 5.055 4.320 -0.006 0.000 0.301 55 A C 1.167 178.627 177.584 -0.207 0.000 1.132 55 A CA 0.169 52.119 52.037 -0.145 0.000 0.819 55 A CB 0.367 19.224 19.000 -0.238 0.000 1.094 55 A HN 1.328 nan 8.150 nan 0.000 0.492 56 A N 0.999 123.653 122.820 -0.277 0.000 1.972 56 A HA -0.147 4.170 4.320 -0.006 0.000 0.219 56 A C 1.720 179.054 177.584 -0.418 0.000 1.169 56 A CA 1.721 53.472 52.037 -0.477 0.000 0.635 56 A CB -0.943 17.424 19.000 -1.055 0.000 0.810 56 A HN 1.079 nan 8.150 nan 0.000 0.446 57 H N -2.239 116.659 119.070 -0.286 0.000 2.563 57 H HA 0.015 4.568 4.556 -0.006 0.000 0.272 57 H C 1.192 176.565 175.328 0.075 0.000 1.005 57 H CA 1.156 57.195 56.048 -0.016 0.000 1.171 57 H CB -0.570 29.258 29.762 0.110 0.000 1.351 57 H HN 0.396 nan 8.280 nan 0.000 0.602 58 c N 0.789 119.258 118.600 -0.218 0.000 2.697 58 c HA 0.095 4.662 4.570 -0.006 0.000 0.267 58 c C 0.837 174.993 174.090 0.110 0.000 1.278 58 c CA -0.662 55.649 56.329 -0.030 0.000 1.708 58 c CB -2.025 40.424 42.510 -0.101 0.000 1.860 58 c HN 0.562 nan 8.230 nan 0.000 0.589 59 Y N 3.889 124.183 120.300 -0.010 0.000 2.712 59 Y HA 0.289 4.835 4.550 -0.006 0.000 0.333 59 Y C 0.487 176.373 175.900 -0.023 0.000 1.225 59 Y CA 0.884 58.986 58.100 0.003 0.000 1.499 59 Y CB 0.068 38.519 38.460 -0.016 0.000 1.288 59 Y HN 0.495 nan 8.280 nan 0.000 0.575 60 K N 2.435 122.079 120.400 -1.259 0.000 2.685 60 K HA 0.517 4.834 4.320 -0.006 0.000 0.290 60 K C -1.513 174.570 176.600 -0.862 0.000 1.018 60 K CA -0.697 55.035 56.287 -0.926 0.000 0.860 60 K CB 0.528 32.663 32.500 -0.607 0.000 1.498 60 K HN 0.556 nan 8.250 nan 0.000 0.390 61 S N -0.312 115.099 115.700 -0.482 0.000 2.652 61 S HA 0.606 5.073 4.470 -0.006 0.000 0.270 61 S C 0.848 175.318 174.600 -0.217 0.000 1.243 61 S CA 0.032 58.073 58.200 -0.265 0.000 0.999 61 S CB 0.848 63.980 63.200 -0.113 0.000 0.973 61 S HN 1.770 nan 8.310 nan 0.000 0.544 62 G N 0.592 109.309 108.800 -0.139 0.000 2.298 62 G HA2 -0.202 3.755 3.960 -0.006 0.000 0.287 62 G HA3 -0.202 3.755 3.960 -0.006 0.000 0.287 62 G C -0.251 174.577 174.900 -0.121 0.000 1.075 62 G CA 0.030 45.060 45.100 -0.117 0.000 0.960 62 G HN 0.790 nan 8.290 nan 0.000 0.502 63 I N 0.103 120.614 120.570 -0.098 0.000 2.342 63 I HA 0.312 4.479 4.170 -0.006 0.000 0.291 63 I C 0.594 176.672 176.117 -0.064 0.000 1.010 63 I CA -0.327 60.949 61.300 -0.040 0.000 1.308 63 I CB 1.629 39.628 38.000 -0.001 0.000 1.400 63 I HN 0.305 nan 8.210 nan 0.000 0.488 64 Q N 6.134 125.880 119.800 -0.090 0.000 2.333 64 Q HA 0.431 4.767 4.340 -0.006 0.000 0.265 64 Q C -1.477 174.427 176.000 -0.161 0.000 0.989 64 Q CA -0.700 55.028 55.803 -0.125 0.000 0.842 64 Q CB 1.964 30.598 28.738 -0.173 0.000 1.262 64 Q HN 0.489 nan 8.270 nan 0.000 0.451 65 V N 5.182 125.028 119.914 -0.113 0.000 2.432 65 V HA 0.355 4.472 4.120 -0.006 0.000 0.271 65 V C -0.038 176.006 176.094 -0.083 0.000 1.046 65 V CA -0.252 61.986 62.300 -0.103 0.000 0.945 65 V CB 1.027 32.819 31.823 -0.051 0.000 0.992 65 V HN 0.722 nan 8.190 nan 0.000 0.471 66 R N 5.522 125.948 120.500 -0.123 0.000 2.288 66 R HA 0.642 4.979 4.340 -0.006 0.000 0.326 66 R C -0.880 175.450 176.300 0.050 0.000 0.959 66 R CA -0.464 55.605 56.100 -0.052 0.000 0.834 66 R CB 1.219 31.351 30.300 -0.280 0.000 1.157 66 R HN 0.592 nan 8.270 nan 0.000 0.470 70 E N 0.404 120.709 120.200 0.174 0.000 2.313 70 E HA 0.401 4.747 4.350 -0.006 0.000 0.272 70 E C 0.033 176.828 176.600 0.325 0.000 1.038 70 E CA -0.238 56.287 56.400 0.209 0.000 0.863 70 E CB 2.584 32.352 29.700 0.112 0.000 1.060 70 E HN 0.192 nan 8.360 nan 0.000 0.402 71 D N 0.766 121.325 120.400 0.265 0.000 3.163 71 D HA -0.062 4.575 4.640 -0.006 0.000 0.228 71 D C -0.136 176.371 176.300 0.346 0.000 1.521 71 D CA -0.036 54.132 54.000 0.280 0.000 1.334 71 D CB 0.261 41.143 40.800 0.137 0.000 1.126 71 D HN 0.244 nan 8.370 nan 0.000 0.304 72 N N 1.232 120.042 118.700 0.184 0.000 2.406 72 N HA 0.090 4.827 4.740 -0.006 0.000 0.251 72 N C 1.180 176.712 175.510 0.037 0.000 1.069 72 N CA -0.096 53.034 53.050 0.133 0.000 0.947 72 N CB 0.586 39.123 38.487 0.084 0.000 1.111 72 N HN 0.424 nan 8.380 nan 0.000 0.497 73 I N 0.411 120.926 120.570 -0.090 0.000 3.176 73 I HA 0.022 4.189 4.170 -0.006 0.000 0.275 73 I C 0.514 176.550 176.117 -0.135 0.000 1.298 73 I CA 0.634 61.769 61.300 -0.275 0.000 1.445 73 I CB -0.079 37.513 38.000 -0.681 0.000 1.075 73 I HN 0.225 nan 8.210 nan 0.000 0.482 74 N N 0.824 119.495 118.700 -0.049 0.000 2.205 74 N HA 0.251 4.988 4.740 -0.006 0.000 0.201 74 N C -0.226 175.293 175.510 0.016 0.000 1.128 74 N CA 0.279 53.321 53.050 -0.014 0.000 0.867 74 N CB 1.824 40.312 38.487 0.002 0.000 0.996 74 N HN 0.199 nan 8.380 nan 0.000 0.503 75 V N 1.122 121.053 119.914 0.027 0.000 2.841 75 V HA 0.315 4.431 4.120 -0.006 0.000 0.310 75 V C -0.094 176.029 176.094 0.048 0.000 1.090 75 V CA -0.868 61.454 62.300 0.037 0.000 0.930 75 V CB 2.936 34.779 31.823 0.033 0.000 1.014 75 V HN -0.291 nan 8.190 nan 0.000 0.425 76 V N 4.008 123.946 119.914 0.041 0.000 2.408 76 V HA 0.262 4.379 4.120 -0.006 0.000 0.267 76 V C 0.726 176.823 176.094 0.005 0.000 1.047 76 V CA 0.177 62.490 62.300 0.021 0.000 0.937 76 V CB 0.802 32.618 31.823 -0.013 0.000 0.999 76 V HN 1.077 nan 8.190 nan 0.000 0.472 77 E N 3.393 123.597 120.200 0.008 0.000 2.490 77 E HA 0.481 4.828 4.350 -0.006 0.000 0.209 77 E C 0.822 177.419 176.600 -0.005 0.000 0.971 77 E CA 0.417 56.821 56.400 0.008 0.000 0.988 77 E CB 1.125 30.840 29.700 0.024 0.000 1.029 77 E HN 0.907 nan 8.360 nan 0.000 0.496 78 G N 1.168 109.956 108.800 -0.021 0.000 2.525 78 G HA2 -0.110 3.847 3.960 -0.006 0.000 0.685 78 G HA3 -0.110 3.847 3.960 -0.006 0.000 0.685 78 G C -0.165 174.722 174.900 -0.020 0.000 1.285 78 G CA -0.415 44.667 45.100 -0.031 0.000 0.849 78 G HN 0.024 nan 8.290 nan 0.000 0.653 79 N N -1.528 117.154 118.700 -0.030 0.000 2.962 79 N HA -0.143 4.593 4.740 -0.006 0.000 0.206 79 N C 0.491 175.993 175.510 -0.013 0.000 0.907 79 N CA 2.083 55.125 53.050 -0.013 0.000 1.029 79 N CB -0.855 37.637 38.487 0.010 0.000 1.009 79 N HN 0.906 nan 8.380 nan 0.000 0.587 80 E N 1.397 121.572 120.200 -0.041 0.000 2.383 80 E HA 0.338 4.685 4.350 -0.006 0.000 0.264 80 E C 0.099 176.633 176.600 -0.110 0.000 1.050 80 E CA 0.501 56.881 56.400 -0.033 0.000 0.896 80 E CB 0.596 30.252 29.700 -0.073 0.000 0.982 80 E HN 0.131 nan 8.360 nan 0.000 0.424 81 Q N 1.807 121.614 119.800 0.011 0.000 2.275 81 Q HA 0.329 4.666 4.340 -0.006 0.000 0.266 81 Q C -1.176 174.973 176.000 0.248 0.000 1.002 81 Q CA -0.211 55.599 55.803 0.011 0.000 0.761 81 Q CB 1.444 30.201 28.738 0.032 0.000 1.255 81 Q HN 0.506 nan 8.270 nan 0.000 0.446 82 F N 4.207 124.137 119.950 -0.033 0.000 2.385 82 F HA 0.538 5.061 4.527 -0.006 0.000 0.360 82 F C 0.158 175.933 175.800 -0.042 0.000 1.122 82 F CA -0.868 57.106 58.000 -0.043 0.000 1.090 82 F CB 0.937 39.910 39.000 -0.045 0.000 1.150 82 F HN 0.271 nan 8.300 nan 0.000 0.472 83 I N 2.277 122.925 120.570 0.130 0.000 2.498 83 I HA 0.207 4.374 4.170 -0.006 0.000 0.290 83 I C -0.254 175.861 176.117 -0.003 0.000 1.032 83 I CA -0.637 60.690 61.300 0.045 0.000 1.073 83 I CB 2.180 40.190 38.000 0.016 0.000 1.251 83 I HN 0.396 nan 8.210 nan 0.000 0.426 84 S N 3.575 119.265 115.700 -0.015 0.000 2.576 84 S HA 0.450 4.917 4.470 -0.006 0.000 0.276 84 S C 0.305 174.869 174.600 -0.059 0.000 1.339 84 S CA -0.638 57.539 58.200 -0.039 0.000 1.039 84 S CB 1.201 64.380 63.200 -0.033 0.000 0.902 84 S HN 0.685 nan 8.310 nan 0.000 0.516 85 A N 2.034 124.816 122.820 -0.065 0.000 2.401 85 A HA 0.388 4.704 4.320 -0.006 0.000 0.259 85 A C 1.247 178.783 177.584 -0.079 0.000 1.103 85 A CA -0.356 51.635 52.037 -0.078 0.000 0.789 85 A CB 0.409 19.375 19.000 -0.057 0.000 1.035 85 A HN 0.767 nan 8.150 nan 0.000 0.491 86 S N 1.592 117.223 115.700 -0.115 0.000 2.387 86 S HA 0.129 4.595 4.470 -0.006 0.000 0.221 86 S C 0.604 175.160 174.600 -0.073 0.000 1.041 86 S CA 0.963 59.101 58.200 -0.103 0.000 0.959 86 S CB -0.200 62.910 63.200 -0.150 0.000 0.843 86 S HN 0.731 nan 8.310 nan 0.000 0.488 87 K N 0.425 120.770 120.400 -0.091 0.000 2.502 87 K HA 0.542 4.858 4.320 -0.006 0.000 0.257 87 K C -1.630 174.989 176.600 0.032 0.000 0.938 87 K CA -0.506 55.773 56.287 -0.014 0.000 0.819 87 K CB 2.132 34.624 32.500 -0.013 0.000 1.333 87 K HN -0.087 nan 8.250 nan 0.000 0.434 88 S N 1.999 117.779 115.700 0.134 0.000 2.596 88 S HA 0.462 4.928 4.470 -0.006 0.000 0.318 88 S C -0.463 174.262 174.600 0.209 0.000 1.097 88 S CA -0.706 57.621 58.200 0.212 0.000 1.080 88 S CB 0.306 63.716 63.200 0.349 0.000 0.991 88 S HN 0.417 nan 8.310 nan 0.000 0.471 89 I N 3.551 124.254 120.570 0.221 0.000 2.347 89 I HA 0.257 4.423 4.170 -0.006 0.000 0.283 89 I C -0.264 175.997 176.117 0.239 0.000 1.058 89 I CA -0.617 60.807 61.300 0.206 0.000 1.202 89 I CB 0.903 39.038 38.000 0.225 0.000 1.386 89 I HN 0.250 nan 8.210 nan 0.000 0.475 90 V N 5.507 125.488 119.914 0.112 0.000 2.637 90 V HA -0.017 4.099 4.120 -0.006 0.000 0.296 90 V C 0.861 177.042 176.094 0.146 0.000 1.046 90 V CA -0.276 62.064 62.300 0.067 0.000 1.066 90 V CB 0.669 32.433 31.823 -0.099 0.000 0.968 90 V HN 0.579 nan 8.190 nan 0.000 0.483 91 H N 7.218 126.282 119.070 -0.010 0.000 3.070 91 H HA 0.016 4.569 4.556 -0.006 0.000 0.313 91 H C -1.662 173.646 175.328 -0.034 0.000 0.997 91 H CA -1.020 54.907 56.048 -0.201 0.000 1.438 91 H CB 1.454 30.878 29.762 -0.564 0.000 1.455 91 H HN 0.423 nan 8.280 nan 0.000 0.575 92 P HA -0.106 nan 4.420 nan 0.000 0.218 92 P C 0.651 177.979 177.300 0.047 0.000 1.146 92 P CA 1.310 64.371 63.100 -0.065 0.000 0.813 92 P CB 0.371 32.012 31.700 -0.099 0.000 0.778 93 S N -2.813 113.003 115.700 0.193 0.000 2.582 93 S HA 0.092 4.559 4.470 -0.006 0.000 0.234 93 S C 0.172 174.881 174.600 0.182 0.000 0.961 93 S CA -0.592 57.725 58.200 0.195 0.000 0.953 93 S CB -0.904 62.418 63.200 0.203 0.000 0.800 93 S HN 0.209 nan 8.310 nan 0.000 0.471 94 Y N 3.438 123.790 120.300 0.087 0.000 2.620 94 Y HA 0.153 4.700 4.550 -0.006 0.000 0.330 94 Y C 0.189 176.086 175.900 -0.005 0.000 1.186 94 Y CA 0.048 58.155 58.100 0.012 0.000 1.467 94 Y CB 0.329 38.797 38.460 0.013 0.000 1.262 94 Y HN 0.069 nan 8.280 nan 0.000 0.550 95 N N 3.837 122.156 118.700 -0.636 0.000 2.479 95 N HA 0.054 4.790 4.740 -0.006 0.000 0.261 95 N C 0.138 175.103 175.510 -0.909 0.000 0.979 95 N CA 0.117 52.797 53.050 -0.617 0.000 0.930 95 N CB 1.575 39.887 38.487 -0.292 0.000 1.172 95 N HN 0.831 nan 8.380 nan 0.000 0.499 96 S N 2.808 117.987 115.700 -0.868 0.000 2.507 96 S HA -0.048 4.419 4.470 -0.006 0.000 0.235 96 S C 1.018 175.446 174.600 -0.287 0.000 0.988 96 S CA 0.738 58.619 58.200 -0.531 0.000 0.944 96 S CB -0.131 62.934 63.200 -0.225 0.000 0.762 96 S HN 0.646 nan 8.310 nan 0.000 0.526 97 N N 1.149 119.681 118.700 -0.279 0.000 2.387 97 N HA 0.018 4.755 4.740 -0.006 0.000 0.176 97 N C 1.767 177.113 175.510 -0.274 0.000 1.022 97 N CA 1.272 54.185 53.050 -0.228 0.000 0.883 97 N CB -0.042 38.340 38.487 -0.174 0.000 1.019 97 N HN 0.666 nan 8.380 nan 0.000 0.435 98 T N -1.532 112.860 114.554 -0.270 0.000 3.037 98 T HA 0.231 4.578 4.350 -0.006 0.000 0.251 98 T C 0.905 175.425 174.700 -0.300 0.000 1.079 98 T CA -0.054 61.884 62.100 -0.271 0.000 1.067 98 T CB 0.025 68.790 68.868 -0.171 0.000 0.948 98 T HN 0.131 nan 8.240 nan 0.000 0.496 99 L N 0.609 121.680 121.223 -0.253 0.000 4.496 99 L HA -0.179 4.158 4.340 -0.006 0.000 0.419 99 L C 0.338 177.241 176.870 0.056 0.000 1.139 99 L CA 0.195 54.988 54.840 -0.078 0.000 0.975 99 L CB -2.279 39.664 42.059 -0.193 0.000 2.099 99 L HN 0.590 nan 8.230 nan 0.000 0.818 100 N N 1.249 119.938 118.700 -0.017 0.000 2.513 100 N HA 0.099 4.836 4.740 -0.006 0.000 0.268 100 N C 0.524 176.083 175.510 0.081 0.000 1.180 100 N CA 0.627 53.701 53.050 0.040 0.000 0.948 100 N CB 0.290 38.774 38.487 -0.005 0.000 1.083 100 N HN 0.352 nan 8.380 nan 0.000 0.455 101 N N 1.113 119.858 118.700 0.075 0.000 2.780 101 N HA -0.187 4.550 4.740 -0.006 0.000 0.248 101 N C -1.480 174.002 175.510 -0.048 0.000 1.102 101 N CA 0.217 53.215 53.050 -0.088 0.000 0.697 101 N CB -0.783 37.576 38.487 -0.213 0.000 1.028 101 N HN 0.599 nan 8.380 nan 0.000 0.554 102 D N 1.422 121.851 120.400 0.049 0.000 2.600 102 D HA 0.328 4.965 4.640 -0.006 0.000 0.226 102 D C -0.418 175.795 176.300 -0.146 0.000 1.119 102 D CA 0.303 54.324 54.000 0.035 0.000 1.051 102 D CB -0.016 40.908 40.800 0.206 0.000 1.106 102 D HN 0.456 nan 8.370 nan 0.000 0.491 103 I N 1.786 122.193 120.570 -0.272 0.000 2.722 103 I HA 0.448 4.614 4.170 -0.006 0.000 0.295 103 I C -1.763 174.304 176.117 -0.084 0.000 1.161 103 I CA -0.954 60.206 61.300 -0.233 0.000 1.032 103 I CB 1.823 39.526 38.000 -0.494 0.000 1.244 103 I HN 0.121 nan 8.210 nan 0.000 0.421 104 M N 7.741 127.373 119.600 0.053 0.000 2.371 104 M HA 0.520 4.997 4.480 -0.006 0.000 0.287 104 M C -2.290 174.147 176.300 0.228 0.000 1.149 104 M CA -0.584 54.815 55.300 0.164 0.000 0.929 104 M CB 2.175 34.824 32.600 0.082 0.000 1.683 104 M HN 0.514 nan 8.290 nan 0.000 0.470 105 L N 5.084 126.487 121.223 0.300 0.000 2.325 105 L HA 0.652 4.989 4.340 -0.006 0.000 0.278 105 L C -0.995 176.076 176.870 0.335 0.000 1.023 105 L CA -0.737 54.294 54.840 0.318 0.000 0.811 105 L CB 1.993 44.213 42.059 0.268 0.000 1.249 105 L HN 0.684 nan 8.230 nan 0.000 0.431 106 I N 2.894 123.645 120.570 0.303 0.000 2.466 106 I HA 0.316 4.483 4.170 -0.006 0.000 0.289 106 I C -0.340 175.711 176.117 -0.111 0.000 1.026 106 I CA -0.622 60.744 61.300 0.110 0.000 1.078 106 I CB 2.087 40.119 38.000 0.053 0.000 1.249 106 I HN 0.507 nan 8.210 nan 0.000 0.429 107 K N 6.928 127.048 120.400 -0.466 0.000 2.201 107 K HA 0.545 4.861 4.320 -0.006 0.000 0.278 107 K C -0.838 175.462 176.600 -0.500 0.000 1.027 107 K CA -0.560 55.118 56.287 -1.014 0.000 0.909 107 K CB 1.011 32.757 32.500 -1.257 0.000 1.062 107 K HN 0.551 nan 8.250 nan 0.000 0.465 108 L N 4.427 125.390 121.223 -0.434 0.000 2.395 108 L HA 0.139 4.475 4.340 -0.006 0.000 0.269 108 L C 1.641 178.388 176.870 -0.205 0.000 1.133 108 L CA -0.092 54.610 54.840 -0.231 0.000 0.812 108 L CB 0.907 42.873 42.059 -0.154 0.000 1.125 108 L HN 0.783 nan 8.230 nan 0.000 0.452 109 K N 1.103 121.424 120.400 -0.130 0.000 2.147 109 K HA -0.103 4.214 4.320 -0.006 0.000 0.205 109 K C 0.405 176.955 176.600 -0.083 0.000 1.049 109 K CA 1.161 57.389 56.287 -0.098 0.000 0.936 109 K CB 0.254 32.716 32.500 -0.064 0.000 0.722 109 K HN 0.768 nan 8.250 nan 0.000 0.446 110 S N -1.392 114.264 115.700 -0.073 0.000 2.588 110 S HA 0.654 5.121 4.470 -0.006 0.000 0.275 110 S C -0.841 173.729 174.600 -0.050 0.000 1.130 110 S CA -0.971 57.198 58.200 -0.053 0.000 0.855 110 S CB 1.848 65.029 63.200 -0.031 0.000 1.116 110 S HN 0.199 nan 8.310 nan 0.000 0.472 111 A N 1.207 124.006 122.820 -0.034 0.000 2.462 111 A HA 0.691 5.007 4.320 -0.006 0.000 0.243 111 A C 0.753 178.335 177.584 -0.004 0.000 1.076 111 A CA -0.027 52.000 52.037 -0.017 0.000 0.773 111 A CB -0.515 18.486 19.000 0.001 0.000 1.010 111 A HN 1.673 nan 8.150 nan 0.000 0.493 112 A N 1.942 124.767 122.820 0.008 0.000 2.351 112 A HA 0.523 4.840 4.320 -0.006 0.000 0.257 112 A C 0.680 178.277 177.584 0.021 0.000 1.087 112 A CA -0.123 51.925 52.037 0.018 0.000 0.798 112 A CB 0.125 19.145 19.000 0.033 0.000 1.033 112 A HN 0.879 nan 8.150 nan 0.000 0.488 113 S N 1.027 116.738 115.700 0.018 0.000 2.400 113 S HA 0.363 4.830 4.470 -0.006 0.000 0.295 113 S C -0.226 174.389 174.600 0.025 0.000 1.113 113 S CA -0.382 57.828 58.200 0.017 0.000 1.064 113 S CB -0.557 62.648 63.200 0.007 0.000 0.990 113 S HN 0.451 nan 8.310 nan 0.000 0.502 114 L N 5.262 126.503 121.223 0.030 0.000 2.397 114 L HA 0.465 4.801 4.340 -0.006 0.000 0.271 114 L C 0.532 177.420 176.870 0.031 0.000 1.148 114 L CA 0.461 55.324 54.840 0.037 0.000 0.825 114 L CB 0.222 42.307 42.059 0.043 0.000 1.117 114 L HN 0.836 nan 8.230 nan 0.000 0.456 115 N N -1.398 117.322 118.700 0.033 0.000 3.496 115 N HA 0.189 4.926 4.740 -0.006 0.000 0.331 115 N C 0.338 175.867 175.510 0.032 0.000 1.532 115 N CA -0.107 52.960 53.050 0.028 0.000 0.863 115 N CB 0.067 38.566 38.487 0.020 0.000 1.927 115 N HN 0.183 nan 8.380 nan 0.000 0.529 116 S N -1.097 114.619 115.700 0.026 0.000 2.399 116 S HA -0.076 4.391 4.470 -0.006 0.000 0.231 116 S C 1.286 175.902 174.600 0.026 0.000 1.022 116 S CA 0.583 58.799 58.200 0.027 0.000 0.983 116 S CB -0.431 62.782 63.200 0.021 0.000 0.803 116 S HN 0.504 nan 8.310 nan 0.000 0.480 117 R N 0.773 121.287 120.500 0.023 0.000 2.210 117 R HA 0.317 4.654 4.340 -0.006 0.000 0.203 117 R C -0.063 176.253 176.300 0.026 0.000 1.010 117 R CA 0.294 56.406 56.100 0.021 0.000 1.008 117 R CB -0.456 29.856 30.300 0.020 0.000 0.923 117 R HN 0.386 nan 8.270 nan 0.000 0.469 118 V N 1.342 121.277 119.914 0.036 0.000 2.380 118 V HA 0.659 4.776 4.120 -0.006 0.000 0.286 118 V C -0.462 175.670 176.094 0.063 0.000 1.015 118 V CA -0.884 61.446 62.300 0.049 0.000 0.834 118 V CB 1.322 33.174 31.823 0.048 0.000 1.009 118 V HN 0.252 nan 8.190 nan 0.000 0.428 119 A N 3.503 126.375 122.820 0.087 0.000 2.556 119 A HA 0.937 5.254 4.320 -0.006 0.000 0.294 119 A C -0.083 177.597 177.584 0.160 0.000 1.091 119 A CA -0.440 51.662 52.037 0.109 0.000 0.704 119 A CB 2.019 21.082 19.000 0.106 0.000 1.300 119 A HN 0.896 nan 8.150 nan 0.000 0.406 120 S N 0.206 115.987 115.700 0.135 0.000 2.632 120 S HA 0.685 5.152 4.470 -0.006 0.000 0.271 120 S C -0.178 174.488 174.600 0.109 0.000 1.260 120 S CA -0.342 57.940 58.200 0.137 0.000 1.010 120 S CB 0.984 64.243 63.200 0.098 0.000 0.965 120 S HN 1.147 nan 8.310 nan 0.000 0.534 121 I N 0.981 121.574 120.570 0.039 0.000 2.525 121 I HA 0.473 4.639 4.170 -0.006 0.000 0.301 121 I C -0.092 175.978 176.117 -0.078 0.000 0.992 121 I CA -0.208 61.012 61.300 -0.134 0.000 1.162 121 I CB 1.925 39.621 38.000 -0.506 0.000 1.332 121 I HN 0.778 nan 8.210 nan 0.000 0.458 122 S N 6.283 121.933 115.700 -0.084 0.000 2.580 122 S HA 0.499 4.965 4.470 -0.006 0.000 0.274 122 S C -0.192 174.380 174.600 -0.046 0.000 1.329 122 S CA -0.559 57.612 58.200 -0.047 0.000 1.036 122 S CB 0.476 63.653 63.200 -0.038 0.000 0.919 122 S HN 0.454 nan 8.310 nan 0.000 0.515 123 L N 4.431 125.642 121.223 -0.020 0.000 2.395 123 L HA 0.381 4.718 4.340 -0.006 0.000 0.269 123 L C -1.759 175.108 176.870 -0.006 0.000 1.133 123 L CA -1.914 52.925 54.840 -0.002 0.000 0.812 123 L CB 0.444 42.511 42.059 0.013 0.000 1.125 123 L HN 0.397 nan 8.230 nan 0.000 0.452 124 P HA 0.158 nan 4.420 nan 0.000 0.276 124 P C -0.703 176.595 177.300 -0.003 0.000 1.244 124 P CA -0.338 62.757 63.100 -0.009 0.000 0.801 124 P CB 1.065 32.759 31.700 -0.011 0.000 1.006 128 c N 1.920 120.490 118.600 -0.050 0.000 2.656 128 c HA 0.802 5.369 4.570 -0.006 0.000 0.391 128 c C 1.444 175.469 174.090 -0.108 0.000 1.300 128 c CA 0.165 56.447 56.329 -0.078 0.000 2.302 128 c CB -0.199 42.267 42.510 -0.073 0.000 2.655 128 c HN 1.115 nan 8.230 nan 0.000 0.656 129 A N 2.342 125.058 122.820 -0.172 0.000 2.316 129 A HA 0.644 4.961 4.320 -0.006 0.000 0.284 129 A C 0.406 177.877 177.584 -0.188 0.000 1.115 129 A CA -0.200 51.726 52.037 -0.185 0.000 0.812 129 A CB 0.353 19.206 19.000 -0.245 0.000 1.064 129 A HN 1.067 nan 8.150 nan 0.000 0.489 133 G N 0.467 109.226 108.800 -0.067 0.000 2.268 133 G HA2 -0.111 3.845 3.960 -0.006 0.000 0.240 133 G HA3 -0.111 3.845 3.960 -0.006 0.000 0.240 133 G C 0.591 175.452 174.900 -0.066 0.000 1.010 133 G CA 0.679 45.743 45.100 -0.059 0.000 0.618 133 G HN 1.807 nan 8.290 nan 0.000 0.516 134 T N 1.727 116.231 114.554 -0.084 0.000 2.902 134 T HA 0.417 4.764 4.350 -0.006 0.000 0.301 134 T C 0.318 174.970 174.700 -0.080 0.000 1.012 134 T CA 0.625 62.674 62.100 -0.084 0.000 1.151 134 T CB 1.451 70.252 68.868 -0.112 0.000 0.946 134 T HN 0.448 nan 8.240 nan 0.000 0.542 135 Q N 1.538 121.306 119.800 -0.054 0.000 2.261 135 Q HA 0.460 4.797 4.340 -0.006 0.000 0.252 135 Q C -1.002 174.978 176.000 -0.033 0.000 0.915 135 Q CA -0.163 55.619 55.803 -0.035 0.000 0.915 135 Q CB 0.514 29.247 28.738 -0.007 0.000 1.204 135 Q HN 0.829 nan 8.270 nan 0.000 0.421 136 c N 2.487 121.070 118.600 -0.029 0.000 2.971 136 c HA 0.675 5.242 4.570 -0.006 0.000 0.310 136 c C -1.167 172.929 174.090 0.010 0.000 1.285 136 c CA -1.073 55.242 56.329 -0.023 0.000 1.593 136 c CB 1.230 43.707 42.510 -0.056 0.000 2.076 136 c HN 0.841 nan 8.230 nan 0.000 0.472 137 L N 2.244 123.483 121.223 0.027 0.000 2.296 137 L HA 0.742 5.079 4.340 -0.006 0.000 0.286 137 L C -0.844 176.045 176.870 0.031 0.000 1.023 137 L CA 0.006 54.875 54.840 0.049 0.000 0.812 137 L CB 0.434 42.543 42.059 0.085 0.000 1.223 137 L HN 0.591 nan 8.230 nan 0.000 0.421 138 I N 4.222 124.795 120.570 0.005 0.000 2.441 138 I HA 0.633 4.800 4.170 -0.006 0.000 0.295 138 I C -0.283 175.807 176.117 -0.044 0.000 0.994 138 I CA -0.326 60.975 61.300 0.002 0.000 1.144 138 I CB 1.965 39.970 38.000 0.009 0.000 1.314 138 I HN 0.749 nan 8.210 nan 0.000 0.445 139 S N 3.156 118.824 115.700 -0.053 0.000 2.588 139 S HA 1.011 5.478 4.470 -0.006 0.000 0.275 139 S C -0.513 173.976 174.600 -0.186 0.000 1.130 139 S CA -0.775 57.319 58.200 -0.177 0.000 0.855 139 S CB 2.458 65.511 63.200 -0.245 0.000 1.116 139 S HN 1.130 nan 8.310 nan 0.000 0.472 140 G N -0.393 108.202 108.800 -0.342 0.000 2.316 140 G HA2 0.386 4.343 3.960 -0.006 0.000 0.296 140 G HA3 0.386 4.343 3.960 -0.006 0.000 0.296 140 G C -1.443 173.240 174.900 -0.363 0.000 1.399 140 G CA -0.834 44.092 45.100 -0.290 0.000 0.833 140 G HN 0.649 nan 8.290 nan 0.000 0.565 141 W N 1.234 122.469 121.300 -0.108 0.000 3.067 141 W HA 0.401 5.059 4.660 -0.002 0.000 0.417 141 W C 1.039 177.581 176.519 0.039 0.000 1.029 141 W CA -0.152 57.090 57.345 -0.172 0.000 1.992 141 W CB 0.895 30.023 29.460 -0.555 0.000 1.122 141 W HN 0.806 nan 8.180 nan 0.000 0.681 142 G N 1.177 110.156 108.800 0.299 0.000 2.621 142 G HA2 -0.061 3.896 3.960 -0.006 0.000 0.271 142 G HA3 -0.061 3.896 3.960 -0.006 0.000 0.271 142 G C 0.027 175.037 174.900 0.183 0.000 1.236 142 G CA -0.430 44.886 45.100 0.361 0.000 0.958 142 G HN -0.038 nan 8.290 nan 0.000 0.512 143 N N -0.747 117.955 118.700 0.003 0.000 2.356 143 N HA -0.020 4.716 4.740 -0.006 0.000 0.252 143 N C 1.507 176.926 175.510 -0.153 0.000 1.241 143 N CA 0.822 53.647 53.050 -0.375 0.000 0.861 143 N CB 0.864 39.131 38.487 -0.367 0.000 1.075 143 N HN 0.473 nan 8.380 nan 0.000 0.461 144 T N -0.713 113.744 114.554 -0.162 0.000 3.069 144 T HA 0.236 4.582 4.350 -0.006 0.000 0.252 144 T C 0.172 174.831 174.700 -0.068 0.000 1.053 144 T CA 0.016 62.069 62.100 -0.079 0.000 0.964 144 T CB 0.183 69.019 68.868 -0.053 0.000 1.005 144 T HN 0.157 nan 8.240 nan 0.000 0.532 145 K N 2.021 122.364 120.400 -0.095 0.000 2.244 145 K HA 0.473 4.790 4.320 -0.006 0.000 0.260 145 K C 1.056 177.631 176.600 -0.041 0.000 0.951 145 K CA -0.281 55.969 56.287 -0.062 0.000 0.826 145 K CB 1.952 34.411 32.500 -0.068 0.000 1.108 145 K HN 0.234 nan 8.250 nan 0.000 0.433 146 S N 0.279 115.968 115.700 -0.018 0.000 2.395 146 S HA -0.032 4.434 4.470 -0.006 0.000 0.225 146 S C 0.959 175.560 174.600 0.001 0.000 1.027 146 S CA 0.277 58.477 58.200 -0.001 0.000 0.965 146 S CB 0.153 63.358 63.200 0.007 0.000 0.812 146 S HN 0.389 nan 8.310 nan 0.000 0.482 147 S N 0.618 116.316 115.700 -0.004 0.000 2.667 147 S HA 0.635 5.101 4.470 -0.006 0.000 0.304 147 S C 0.059 174.655 174.600 -0.007 0.000 1.135 147 S CA 0.169 58.369 58.200 0.000 0.000 1.125 147 S CB 0.170 63.372 63.200 0.003 0.000 0.996 147 S HN 1.225 nan 8.310 nan 0.000 0.474 148 G N 2.887 111.684 108.800 -0.006 0.000 2.483 148 G HA2 -0.030 3.927 3.960 -0.006 0.000 0.521 148 G HA3 -0.030 3.927 3.960 -0.006 0.000 0.521 148 G C -0.733 174.144 174.900 -0.037 0.000 1.278 148 G CA -0.535 44.558 45.100 -0.010 0.000 0.965 148 G HN 0.765 nan 8.290 nan 0.000 0.504 149 T N 0.170 114.700 114.554 -0.040 0.000 2.841 149 T HA 0.735 5.082 4.350 -0.006 0.000 0.283 149 T C -0.442 174.182 174.700 -0.126 0.000 1.000 149 T CA 0.378 62.415 62.100 -0.106 0.000 0.977 149 T CB 1.554 70.438 68.868 0.027 0.000 0.979 149 T HN 1.551 nan 8.240 nan 0.000 0.446 150 S N 2.868 118.390 115.700 -0.297 0.000 2.461 150 S HA 0.432 4.899 4.470 -0.006 0.000 0.245 150 S C -1.779 172.661 174.600 -0.267 0.000 1.039 150 S CA -0.593 57.510 58.200 -0.161 0.000 1.077 150 S CB 0.109 63.258 63.200 -0.085 0.000 1.171 150 S HN 0.549 nan 8.310 nan 0.000 0.433 151 Y N 4.673 125.011 120.300 0.063 0.000 2.320 151 Y HA 0.535 5.082 4.550 -0.006 0.000 0.334 151 Y C -1.461 174.485 175.900 0.076 0.000 1.055 151 Y CA -1.496 56.653 58.100 0.081 0.000 1.143 151 Y CB 0.899 39.417 38.460 0.098 0.000 1.193 151 Y HN 0.470 nan 8.280 nan 0.000 0.477 152 P HA 0.180 nan 4.420 nan 0.000 0.278 152 P C -0.489 176.934 177.300 0.205 0.000 1.258 152 P CA -0.304 62.895 63.100 0.165 0.000 0.811 152 P CB 1.825 33.595 31.700 0.117 0.000 1.063 153 D N -0.697 119.800 120.400 0.162 0.000 2.201 153 D HA 0.016 4.652 4.640 -0.006 0.000 0.209 153 D C 0.789 177.239 176.300 0.249 0.000 0.961 153 D CA 0.968 55.057 54.000 0.149 0.000 0.861 153 D CB 0.149 41.007 40.800 0.097 0.000 0.997 153 D HN 0.272 nan 8.370 nan 0.000 0.486 154 V N -0.263 119.784 119.914 0.221 0.000 2.834 154 V HA 0.419 4.536 4.120 -0.006 0.000 0.313 154 V C 0.070 176.198 176.094 0.056 0.000 1.060 154 V CA -1.251 61.182 62.300 0.221 0.000 0.989 154 V CB 1.804 33.688 31.823 0.101 0.000 1.041 154 V HN -0.107 nan 8.190 nan 0.000 0.459 155 L N 3.492 124.614 121.223 -0.168 0.000 2.499 155 L HA 0.345 4.681 4.340 -0.006 0.000 0.273 155 L C 0.239 176.851 176.870 -0.431 0.000 1.195 155 L CA 0.796 55.211 54.840 -0.708 0.000 0.882 155 L CB -0.201 41.397 42.059 -0.767 0.000 1.133 155 L HN 0.744 nan 8.230 nan 0.000 0.483 156 K N 4.171 124.299 120.400 -0.454 0.000 2.156 156 K HA 0.509 4.826 4.320 -0.006 0.000 0.254 156 K C -0.960 175.385 176.600 -0.426 0.000 0.950 156 K CA -0.405 55.670 56.287 -0.352 0.000 0.849 156 K CB 1.642 34.004 32.500 -0.230 0.000 1.100 156 K HN 0.608 nan 8.250 nan 0.000 0.434 157 c N 1.746 119.988 118.600 -0.597 0.000 2.667 157 c HA 0.720 5.287 4.570 -0.006 0.000 0.323 157 c C -0.963 172.754 174.090 -0.621 0.000 1.214 157 c CA -0.792 55.130 56.329 -0.677 0.000 1.721 157 c CB 1.328 43.259 42.510 -0.965 0.000 2.275 157 c HN 0.766 nan 8.230 nan 0.000 0.491 158 L N 2.382 123.451 121.223 -0.256 0.000 2.543 158 L HA 0.490 4.827 4.340 -0.006 0.000 0.265 158 L C -1.122 175.811 176.870 0.104 0.000 0.945 158 L CA -0.172 54.666 54.840 -0.004 0.000 0.869 158 L CB 1.153 43.233 42.059 0.035 0.000 1.294 158 L HN 0.643 nan 8.230 nan 0.000 0.405 159 K N 3.953 124.482 120.400 0.214 0.000 2.211 159 K HA 0.879 5.196 4.320 -0.006 0.000 0.275 159 K C -0.850 175.874 176.600 0.207 0.000 1.024 159 K CA -0.217 56.178 56.287 0.180 0.000 0.887 159 K CB 1.612 34.225 32.500 0.189 0.000 1.084 159 K HN 0.708 nan 8.250 nan 0.000 0.463 160 A N 4.308 127.184 122.820 0.093 0.000 2.549 160 A HA 0.638 4.955 4.320 -0.006 0.000 0.297 160 A C -2.800 174.715 177.584 -0.115 0.000 1.061 160 A CA -1.574 50.450 52.037 -0.022 0.000 0.690 160 A CB 1.492 20.484 19.000 -0.014 0.000 1.287 160 A HN 0.456 nan 8.150 nan 0.000 0.402 161 P HA 0.520 nan 4.420 nan 0.000 0.287 161 P C -0.663 176.562 177.300 -0.125 0.000 1.270 161 P CA -0.418 62.591 63.100 -0.151 0.000 0.844 161 P CB 1.053 32.660 31.700 -0.154 0.000 1.068 162 I N 2.100 122.614 120.570 -0.095 0.000 2.496 162 I HA 0.121 4.287 4.170 -0.006 0.000 0.285 162 I C 0.953 177.049 176.117 -0.035 0.000 1.080 162 I CA -0.352 60.916 61.300 -0.054 0.000 1.404 162 I CB 0.161 38.046 38.000 -0.191 0.000 1.403 162 I HN 0.113 nan 8.210 nan 0.000 0.539 163 L N 5.046 126.286 121.223 0.029 0.000 2.454 163 L HA 0.312 4.649 4.340 -0.006 0.000 0.256 163 L C 0.778 177.662 176.870 0.025 0.000 1.136 163 L CA -0.615 54.234 54.840 0.015 0.000 0.804 163 L CB 1.028 43.107 42.059 0.033 0.000 1.181 163 L HN 0.661 nan 8.230 nan 0.000 0.469 164 S N -1.214 114.494 115.700 0.013 0.000 2.585 164 S HA 0.037 4.503 4.470 -0.006 0.000 0.273 164 S C 0.506 175.129 174.600 0.038 0.000 1.339 164 S CA -0.725 57.483 58.200 0.015 0.000 1.028 164 S CB 1.091 64.295 63.200 0.006 0.000 0.906 164 S HN 0.556 nan 8.310 nan 0.000 0.528 165 D N 1.684 122.108 120.400 0.039 0.000 2.178 165 D HA -0.111 4.525 4.640 -0.006 0.000 0.201 165 D C 2.272 178.603 176.300 0.052 0.000 0.980 165 D CA 1.807 55.841 54.000 0.057 0.000 0.842 165 D CB -0.525 40.305 40.800 0.049 0.000 0.948 165 D HN 0.758 nan 8.370 nan 0.000 0.472 166 S N -0.071 115.650 115.700 0.035 0.000 2.368 166 S HA -0.107 4.360 4.470 -0.006 0.000 0.225 166 S C 2.185 176.803 174.600 0.029 0.000 1.030 166 S CA 1.154 59.372 58.200 0.030 0.000 0.999 166 S CB -0.348 62.863 63.200 0.019 0.000 0.844 166 S HN 0.030 nan 8.310 nan 0.000 0.459 167 S N 0.670 116.386 115.700 0.027 0.000 2.383 167 S HA -0.086 4.381 4.470 -0.006 0.000 0.227 167 S C 2.146 176.765 174.600 0.033 0.000 1.026 167 S CA 0.906 59.117 58.200 0.020 0.000 0.981 167 S CB -0.892 62.317 63.200 0.014 0.000 0.818 167 S HN 0.735 nan 8.310 nan 0.000 0.472 168 c N 2.204 120.843 118.600 0.064 0.000 2.442 168 c HA -0.042 4.524 4.570 -0.006 0.000 0.279 168 c C 2.507 176.676 174.090 0.133 0.000 1.237 168 c CA 0.981 57.377 56.329 0.111 0.000 1.722 168 c CB -1.039 41.544 42.510 0.123 0.000 2.056 168 c HN 0.539 nan 8.230 nan 0.000 0.469 169 K N 0.929 121.392 120.400 0.106 0.000 2.209 169 K HA -0.106 4.210 4.320 -0.006 0.000 0.204 169 K C 2.091 178.736 176.600 0.075 0.000 1.048 169 K CA 1.747 58.098 56.287 0.108 0.000 0.940 169 K CB -0.191 32.359 32.500 0.083 0.000 0.729 169 K HN 0.729 nan 8.250 nan 0.000 0.451 170 S N 0.321 116.043 115.700 0.037 0.000 2.461 170 S HA 0.035 4.502 4.470 -0.006 0.000 0.228 170 S C 2.135 176.710 174.600 -0.041 0.000 1.005 170 S CA 0.564 58.768 58.200 0.005 0.000 0.942 170 S CB 0.114 63.313 63.200 -0.002 0.000 0.776 170 S HN 0.261 nan 8.310 nan 0.000 0.514 171 A N 0.350 123.120 122.820 -0.084 0.000 1.930 171 A HA 0.299 4.616 4.320 -0.006 0.000 0.215 171 A C 0.570 177.875 177.584 -0.466 0.000 1.176 171 A CA 0.398 52.256 52.037 -0.299 0.000 0.632 171 A CB -0.367 18.409 19.000 -0.373 0.000 0.819 171 A HN 0.632 nan 8.150 nan 0.000 0.445 172 Y N 0.422 120.755 120.300 0.055 0.000 2.511 172 Y HA 0.272 4.818 4.550 -0.007 0.000 0.356 172 Y C -2.538 173.423 175.900 0.102 0.000 1.002 172 Y CA -2.626 55.539 58.100 0.109 0.000 1.127 172 Y CB 0.810 39.372 38.460 0.170 0.000 1.137 172 Y HN 0.161 nan 8.280 nan 0.000 0.652 173 P HA 0.011 nan 4.420 nan 0.000 0.263 173 P C 1.016 178.388 177.300 0.120 0.000 1.195 173 P CA 1.541 64.710 63.100 0.115 0.000 0.762 173 P CB 1.188 32.928 31.700 0.066 0.000 0.799 174 G N 3.742 112.604 108.800 0.103 0.000 2.184 174 G HA2 -0.306 3.651 3.960 -0.006 0.000 0.264 174 G HA3 -0.306 3.651 3.960 -0.006 0.000 0.264 174 G C 0.697 175.651 174.900 0.090 0.000 0.975 174 G CA 0.381 45.528 45.100 0.079 0.000 0.642 174 G HN 0.567 nan 8.290 nan 0.000 0.536 175 Q N -0.746 119.147 119.800 0.154 0.000 2.246 175 Q HA 0.376 4.713 4.340 -0.006 0.000 0.222 175 Q C 0.568 176.704 176.000 0.227 0.000 0.851 175 Q CA -0.103 55.799 55.803 0.165 0.000 0.945 175 Q CB 1.030 29.910 28.738 0.238 0.000 1.122 175 Q HN 0.495 nan 8.270 nan 0.000 0.508 176 I N 2.402 123.094 120.570 0.203 0.000 2.304 176 I HA 0.169 4.335 4.170 -0.006 0.000 0.291 176 I C 0.778 176.969 176.117 0.123 0.000 1.018 176 I CA -0.059 61.348 61.300 0.179 0.000 1.260 176 I CB 0.649 38.743 38.000 0.157 0.000 1.390 176 I HN 0.050 nan 8.210 nan 0.000 0.475 177 T N 1.460 116.084 114.554 0.117 0.000 2.897 177 T HA 0.272 4.619 4.350 -0.006 0.000 0.278 177 T C 1.235 175.983 174.700 0.081 0.000 0.981 177 T CA -0.271 61.878 62.100 0.081 0.000 0.973 177 T CB 1.201 70.109 68.868 0.067 0.000 1.092 177 T HN 0.558 nan 8.240 nan 0.000 0.543 178 S N 0.285 116.017 115.700 0.054 0.000 2.507 178 S HA -0.061 4.405 4.470 -0.006 0.000 0.235 178 S C 1.032 175.665 174.600 0.056 0.000 0.988 178 S CA 0.223 58.450 58.200 0.045 0.000 0.944 178 S CB -0.596 62.611 63.200 0.012 0.000 0.762 178 S HN 0.721 nan 8.310 nan 0.000 0.526 179 N N 0.928 119.673 118.700 0.074 0.000 2.279 179 N HA 0.383 5.120 4.740 -0.006 0.000 0.226 179 N C -0.491 175.129 175.510 0.184 0.000 1.126 179 N CA 0.234 53.355 53.050 0.119 0.000 0.846 179 N CB 0.239 38.812 38.487 0.144 0.000 1.050 179 N HN 0.517 nan 8.380 nan 0.000 0.502 180 M N 0.328 120.026 119.600 0.162 0.000 2.550 180 M HA 0.470 4.947 4.480 -0.006 0.000 0.292 180 M C -1.354 175.060 176.300 0.191 0.000 1.221 180 M CA -1.016 54.354 55.300 0.117 0.000 0.873 180 M CB 2.623 35.274 32.600 0.085 0.000 1.727 180 M HN -0.031 nan 8.290 nan 0.000 0.459 181 F N -0.802 119.191 119.950 0.072 0.000 2.631 181 F HA 0.827 5.351 4.527 -0.005 0.000 0.308 181 F C -1.560 174.295 175.800 0.091 0.000 1.097 181 F CA -1.232 56.806 58.000 0.065 0.000 0.952 181 F CB 0.800 39.833 39.000 0.055 0.000 1.307 181 F HN 0.503 nan 8.300 nan 0.000 0.450 182 c N 2.277 121.048 118.600 0.284 0.000 2.366 182 c HA 0.936 5.502 4.570 -0.006 0.000 0.345 182 c C 0.066 174.349 174.090 0.322 0.000 1.209 182 c CA -0.078 56.368 56.329 0.194 0.000 2.050 182 c CB 0.600 43.189 42.510 0.132 0.000 2.359 182 c HN 1.070 nan 8.230 nan 0.000 0.527 183 A N 2.355 125.344 122.820 0.281 0.000 2.530 183 A HA 0.638 4.954 4.320 -0.006 0.000 0.279 183 A C -1.497 176.138 177.584 0.086 0.000 1.109 183 A CA -0.365 51.752 52.037 0.134 0.000 0.763 183 A CB 0.280 19.266 19.000 -0.022 0.000 1.257 183 A HN 0.780 nan 8.150 nan 0.000 0.424 184 Y N 2.863 123.196 120.300 0.055 0.000 2.341 184 Y HA 0.319 4.864 4.550 -0.009 0.000 0.340 184 Y C 1.295 177.212 175.900 0.029 0.000 0.997 184 Y CA -0.560 57.563 58.100 0.038 0.000 1.149 184 Y CB 1.160 39.640 38.460 0.033 0.000 1.171 184 Y HN 0.638 nan 8.280 nan 0.000 0.494 185 L N 1.885 123.183 121.223 0.125 0.000 2.362 185 L HA -0.150 4.186 4.340 -0.006 0.000 0.219 185 L C 1.147 178.063 176.870 0.077 0.000 1.134 185 L CA 1.135 56.019 54.840 0.073 0.000 0.807 185 L CB -0.223 41.858 42.059 0.035 0.000 0.927 185 L HN 0.696 nan 8.230 nan 0.000 0.447 186 E N 0.390 120.656 120.200 0.111 0.000 2.427 186 E HA 0.148 4.495 4.350 -0.006 0.000 0.196 186 E C 0.915 177.550 176.600 0.058 0.000 1.028 186 E CA 0.520 56.962 56.400 0.071 0.000 0.864 186 E CB -0.037 29.702 29.700 0.065 0.000 0.813 186 E HN 0.349 nan 8.360 nan 0.000 0.514 187 G N 1.829 110.682 108.800 0.088 0.000 3.445 187 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.680 187 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.680 187 G C -0.837 174.083 174.900 0.032 0.000 0.972 187 G CA -0.359 44.780 45.100 0.066 0.000 0.798 187 G HN 0.140 nan 8.290 nan 0.000 0.461 188 K N 0.446 120.846 120.400 -0.000 0.000 7.314 188 K HA -0.005 4.312 4.320 -0.006 0.000 0.694 188 K C -0.443 176.254 176.600 0.162 0.000 2.568 188 K CA 1.472 57.775 56.287 0.027 0.000 1.889 188 K CB -0.151 32.264 32.500 -0.142 0.000 2.060 188 K HN 1.159 nan 8.250 nan 0.000 0.284 189 D N -0.071 120.408 120.400 0.131 0.000 2.807 189 D HA 0.247 4.884 4.640 -0.006 0.000 0.279 189 D C -1.044 175.326 176.300 0.116 0.000 1.247 189 D CA 0.199 54.289 54.000 0.150 0.000 0.749 189 D CB 1.197 42.068 40.800 0.118 0.000 1.264 189 D HN 0.345 nan 8.370 nan 0.000 0.421 190 S N -0.328 115.455 115.700 0.139 0.000 2.681 190 S HA 0.790 5.256 4.470 -0.006 0.000 0.270 190 S C 0.069 174.718 174.600 0.081 0.000 1.209 190 S CA -0.481 57.789 58.200 0.117 0.000 0.988 190 S CB 1.528 64.833 63.200 0.175 0.000 1.006 190 S HN 0.727 nan 8.310 nan 0.000 0.558 191 c N -0.460 118.191 118.600 0.086 0.000 3.316 191 c HA 0.476 5.042 4.570 -0.006 0.000 0.360 191 c C -1.140 173.030 174.090 0.133 0.000 1.560 191 c CA -0.506 55.873 56.329 0.083 0.000 1.229 191 c CB 1.299 43.840 42.510 0.053 0.000 1.823 191 c HN 0.941 nan 8.230 nan 0.000 0.440 192 Q N 0.412 120.302 119.800 0.150 0.000 2.315 192 Q HA 0.381 4.717 4.340 -0.006 0.000 0.289 192 Q C 1.002 177.193 176.000 0.318 0.000 1.044 192 Q CA 1.916 57.851 55.803 0.221 0.000 0.920 192 Q CB 0.587 29.457 28.738 0.220 0.000 1.214 192 Q HN 1.577 nan 8.270 nan 0.000 0.392 193 G N 3.695 112.693 108.800 0.330 0.000 2.307 193 G HA2 -0.202 3.755 3.960 -0.006 0.000 0.210 193 G HA3 -0.202 3.755 3.960 -0.006 0.000 0.210 193 G C 0.520 175.667 174.900 0.412 0.000 1.005 193 G CA 0.209 45.561 45.100 0.420 0.000 0.634 193 G HN 0.610 nan 8.290 nan 0.000 0.496 194 D N 1.313 121.887 120.400 0.291 0.000 2.305 194 D HA 0.175 4.812 4.640 -0.006 0.000 0.206 194 D C 1.413 177.828 176.300 0.192 0.000 0.974 194 D CA 0.868 55.006 54.000 0.229 0.000 0.871 194 D CB -0.023 40.876 40.800 0.164 0.000 0.947 194 D HN 0.390 nan 8.370 nan 0.000 0.516 195 S N -0.256 115.559 115.700 0.192 0.000 2.643 195 S HA 0.206 4.673 4.470 -0.006 0.000 0.310 195 S C 1.620 176.250 174.600 0.050 0.000 1.253 195 S CA 0.862 59.165 58.200 0.172 0.000 1.047 195 S CB 0.644 64.023 63.200 0.300 0.000 0.767 195 S HN 0.496 nan 8.310 nan 0.000 0.498 196 G N 2.114 110.928 108.800 0.025 0.000 2.267 196 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.257 196 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.257 196 G C 0.479 175.416 174.900 0.062 0.000 0.998 196 G CA 0.116 45.207 45.100 -0.014 0.000 0.620 196 G HN 1.190 nan 8.290 nan 0.000 0.529 197 G N 1.034 109.898 108.800 0.107 0.000 2.684 197 G HA2 0.545 4.501 3.960 -0.006 0.000 0.255 197 G HA3 0.545 4.501 3.960 -0.006 0.000 0.255 197 G C -1.677 173.312 174.900 0.149 0.000 1.219 197 G CA -0.036 45.144 45.100 0.134 0.000 0.901 197 G HN 0.413 nan 8.290 nan 0.000 0.548 198 P HA 0.335 nan 4.420 nan 0.000 0.281 198 P C -0.863 176.511 177.300 0.124 0.000 1.249 198 P CA -0.404 62.795 63.100 0.165 0.000 0.810 198 P CB 1.854 33.719 31.700 0.275 0.000 1.008 199 V N 3.126 123.091 119.914 0.085 0.000 2.398 199 V HA 0.181 4.297 4.120 -0.006 0.000 0.282 199 V C 0.083 176.189 176.094 0.020 0.000 1.014 199 V CA -0.626 61.687 62.300 0.021 0.000 0.838 199 V CB 1.811 33.618 31.823 -0.028 0.000 1.018 199 V HN 0.269 nan 8.190 nan 0.000 0.432 200 V N 3.952 123.870 119.914 0.006 0.000 2.398 200 V HA 0.494 4.610 4.120 -0.006 0.000 0.286 200 V C -0.200 175.874 176.094 -0.033 0.000 1.026 200 V CA -0.306 61.969 62.300 -0.042 0.000 0.868 200 V CB 1.718 33.490 31.823 -0.086 0.000 0.982 200 V HN 0.967 nan 8.190 nan 0.000 0.443 201 c N 2.759 121.326 118.600 -0.055 0.000 2.381 201 c HA 0.546 5.113 4.570 -0.006 0.000 0.328 201 c C 0.759 174.818 174.090 -0.052 0.000 1.190 201 c CA -0.906 55.391 56.329 -0.054 0.000 1.369 201 c CB 0.273 42.732 42.510 -0.084 0.000 2.029 201 c HN 1.007 nan 8.230 nan 0.000 0.448 202 S N 1.406 117.086 115.700 -0.034 0.000 3.706 202 S HA -0.092 4.375 4.470 -0.006 0.000 0.363 202 S C 1.231 175.810 174.600 -0.034 0.000 0.999 202 S CA 1.529 59.711 58.200 -0.029 0.000 1.143 202 S CB -1.494 61.685 63.200 -0.034 0.000 0.902 202 S HN 2.504 nan 8.310 nan 0.000 0.476 203 G N -0.618 108.159 108.800 -0.037 0.000 2.155 203 G HA2 -0.342 3.614 3.960 -0.006 0.000 0.257 203 G HA3 -0.342 3.614 3.960 -0.006 0.000 0.257 203 G C 0.031 174.878 174.900 -0.088 0.000 0.983 203 G CA 1.017 46.085 45.100 -0.053 0.000 0.676 203 G HN 0.613 nan 8.290 nan 0.000 0.528 210 Q N 2.363 122.181 119.800 0.030 0.000 2.396 210 Q HA 0.504 4.841 4.340 -0.006 0.000 0.220 210 Q C 0.594 176.754 176.000 0.267 0.000 0.900 210 Q CA 0.897 56.740 55.803 0.067 0.000 0.925 210 Q CB 1.651 30.349 28.738 -0.066 0.000 1.065 210 Q HN 0.785 nan 8.270 nan 0.000 0.535 211 G N 0.007 108.985 108.800 0.296 0.000 2.680 211 G HA2 0.700 4.657 3.960 -0.006 0.000 0.290 211 G HA3 0.700 4.657 3.960 -0.006 0.000 0.290 211 G C -1.302 173.727 174.900 0.215 0.000 1.355 211 G CA -0.543 44.781 45.100 0.372 0.000 0.903 211 G HN 0.016 nan 8.290 nan 0.000 0.474 212 I N 0.563 121.256 120.570 0.205 0.000 2.533 212 I HA 0.239 4.406 4.170 -0.006 0.000 0.290 212 I C -0.121 176.133 176.117 0.228 0.000 1.056 212 I CA -1.046 60.361 61.300 0.178 0.000 1.057 212 I CB 2.416 40.482 38.000 0.110 0.000 1.240 212 I HN 0.136 nan 8.210 nan 0.000 0.423 213 V N 5.088 125.152 119.914 0.250 0.000 2.509 213 V HA -0.031 4.086 4.120 -0.006 0.000 0.297 213 V C 0.816 176.949 176.094 0.065 0.000 1.014 213 V CA 0.784 63.178 62.300 0.156 0.000 1.127 213 V CB 0.751 32.683 31.823 0.181 0.000 0.925 213 V HN 0.969 nan 8.190 nan 0.000 0.480 214 S N 5.013 120.643 115.700 -0.118 0.000 3.200 214 S HA 0.377 4.843 4.470 -0.006 0.000 0.209 214 S C 0.104 174.760 174.600 0.093 0.000 0.869 214 S CA 0.091 58.345 58.200 0.090 0.000 0.820 214 S CB 0.476 63.722 63.200 0.077 0.000 0.834 214 S HN 0.885 nan 8.310 nan 0.000 0.622 215 W N -0.040 121.077 121.300 -0.304 0.000 3.019 215 W HA 0.650 5.308 4.660 -0.003 0.000 0.412 215 W C -0.233 176.098 176.519 -0.313 0.000 1.087 215 W CA -0.301 56.874 57.345 -0.283 0.000 1.170 215 W CB 0.241 29.534 29.460 -0.278 0.000 1.483 215 W HN 0.681 nan 8.180 nan 0.000 0.606 216 G N 0.114 108.955 108.800 0.067 0.000 2.315 216 G HA2 0.394 4.351 3.960 -0.006 0.000 0.294 216 G HA3 0.394 4.351 3.960 -0.006 0.000 0.294 216 G C -2.003 173.043 174.900 0.242 0.000 1.300 216 G CA -0.466 44.543 45.100 -0.151 0.000 0.843 216 G HN 0.557 nan 8.290 nan 0.000 0.527 220 c N 0.792 119.428 118.600 0.059 0.000 3.236 220 c HA 0.773 5.339 4.570 -0.006 0.000 0.208 220 c C -0.594 173.526 174.090 0.050 0.000 1.879 220 c CA -0.606 55.755 56.329 0.053 0.000 1.262 220 c CB -0.570 41.964 42.510 0.041 0.000 2.186 220 c HN 0.612 nan 8.230 nan 0.000 0.552 221 Q N 0.588 120.421 119.800 0.054 0.000 2.896 221 Q HA 0.135 4.472 4.340 -0.006 0.000 0.241 221 Q C -1.039 174.983 176.000 0.037 0.000 0.999 221 Q CA -0.339 55.489 55.803 0.042 0.000 0.912 221 Q CB 0.979 29.744 28.738 0.044 0.000 2.012 221 Q HN 0.608 nan 8.270 nan 0.000 0.489 222 K N 1.413 121.828 120.400 0.025 0.000 2.484 222 K HA 0.029 4.345 4.320 -0.006 0.000 0.280 222 K C -0.063 176.536 176.600 -0.002 0.000 1.013 222 K CA 1.074 57.372 56.287 0.019 0.000 1.029 222 K CB 0.034 32.541 32.500 0.012 0.000 0.902 222 K HN 0.698 nan 8.250 nan 0.000 0.481 223 N N 1.590 120.287 118.700 -0.006 0.000 2.778 223 N HA -0.165 4.572 4.740 -0.006 0.000 0.249 223 N C -1.188 174.252 175.510 -0.116 0.000 1.069 223 N CA 0.952 53.972 53.050 -0.050 0.000 0.831 223 N CB -0.326 38.125 38.487 -0.059 0.000 1.142 223 N HN 0.515 nan 8.380 nan 0.000 0.573 224 K N 0.141 120.503 120.400 -0.064 0.000 2.679 224 K HA 0.298 4.615 4.320 -0.006 0.000 0.188 224 K C -2.488 174.160 176.600 0.080 0.000 1.055 224 K CA -1.340 54.905 56.287 -0.069 0.000 1.006 224 K CB 1.255 33.765 32.500 0.017 0.000 1.317 224 K HN 0.160 nan 8.250 nan 0.000 0.584 225 P HA 0.086 nan 4.420 nan 0.000 0.274 225 P C 0.396 177.748 177.300 0.086 0.000 1.256 225 P CA -0.233 62.936 63.100 0.115 0.000 0.795 225 P CB 0.873 32.630 31.700 0.096 0.000 1.038 226 G N -0.320 108.498 108.800 0.031 0.000 2.527 226 G HA2 0.428 4.385 3.960 -0.006 0.000 0.248 226 G HA3 0.428 4.385 3.960 -0.006 0.000 0.248 226 G C -0.595 174.002 174.900 -0.505 0.000 1.231 226 G CA -0.389 44.567 45.100 -0.239 0.000 0.838 226 G HN 0.338 nan 8.290 nan 0.000 0.570 227 V N 1.554 120.826 119.914 -1.069 0.000 2.513 227 V HA 0.514 4.631 4.120 -0.006 0.000 0.299 227 V C -0.951 174.390 176.094 -1.256 0.000 1.035 227 V CA -0.651 60.974 62.300 -1.125 0.000 0.889 227 V CB 0.976 31.729 31.823 -1.783 0.000 0.988 227 V HN 0.658 nan 8.190 nan 0.000 0.440 228 Y N 0.448 120.331 120.300 -0.695 0.000 2.536 228 Y HA 0.494 5.042 4.550 -0.003 0.000 0.347 228 Y C 0.694 176.291 175.900 -0.504 0.000 1.000 228 Y CA -0.939 56.763 58.100 -0.663 0.000 1.051 228 Y CB 1.937 39.757 38.460 -1.067 0.000 1.259 228 Y HN 0.508 nan 8.280 nan 0.000 0.468 229 T N 2.405 116.922 114.554 -0.062 0.000 2.834 229 T HA 0.071 4.418 4.350 -0.006 0.000 0.298 229 T C 0.009 174.846 174.700 0.228 0.000 0.966 229 T CA -0.500 61.652 62.100 0.086 0.000 1.141 229 T CB 0.086 68.998 68.868 0.075 0.000 0.905 229 T HN 0.368 nan 8.240 nan 0.000 0.535 230 K N 4.200 124.815 120.400 0.358 0.000 2.167 230 K HA 0.174 4.491 4.320 -0.006 0.000 0.275 230 K C 1.099 177.944 176.600 0.409 0.000 1.103 230 K CA -0.317 56.258 56.287 0.481 0.000 0.963 230 K CB -0.152 32.583 32.500 0.391 0.000 1.243 230 K HN 0.388 nan 8.250 nan 0.000 0.407 231 V N 3.309 123.452 119.914 0.382 0.000 2.392 231 V HA -0.364 3.753 4.120 -0.006 0.000 0.249 231 V C 2.338 178.589 176.094 0.262 0.000 1.059 231 V CA 1.942 64.454 62.300 0.353 0.000 1.051 231 V CB -1.019 30.946 31.823 0.236 0.000 0.658 231 V HN 1.007 nan 8.190 nan 0.000 0.455 232 c N 0.390 119.078 118.600 0.147 0.000 2.409 232 c HA -0.109 4.458 4.570 -0.006 0.000 0.284 232 c C 2.186 176.285 174.090 0.015 0.000 1.354 232 c CA 0.746 57.113 56.329 0.064 0.000 1.787 232 c CB -1.738 40.780 42.510 0.014 0.000 1.900 232 c HN 0.580 nan 8.230 nan 0.000 0.520 233 N N -0.194 118.473 118.700 -0.055 0.000 2.467 233 N HA 0.080 4.816 4.740 -0.006 0.000 0.184 233 N C 0.589 175.835 175.510 -0.440 0.000 1.106 233 N CA 0.837 53.710 53.050 -0.295 0.000 0.892 233 N CB -0.292 37.894 38.487 -0.503 0.000 0.969 233 N HN 0.770 nan 8.380 nan 0.000 0.454 234 Y N -1.256 119.107 120.300 0.104 0.000 2.557 234 Y HA 0.270 4.817 4.550 -0.006 0.000 0.247 234 Y C 1.756 177.796 175.900 0.233 0.000 1.164 234 Y CA -0.293 57.923 58.100 0.194 0.000 1.218 234 Y CB 0.197 38.782 38.460 0.208 0.000 1.210 234 Y HN -0.214 nan 8.280 nan 0.000 0.529 235 V N -0.623 119.431 119.914 0.233 0.000 2.287 235 V HA -0.312 3.804 4.120 -0.006 0.000 0.248 235 V C 2.108 178.279 176.094 0.128 0.000 1.053 235 V CA 2.530 64.922 62.300 0.154 0.000 1.027 235 V CB -0.715 31.157 31.823 0.082 0.000 0.646 235 V HN 0.374 nan 8.190 nan 0.000 0.447 236 S N -1.451 114.326 115.700 0.129 0.000 2.368 236 S HA -0.265 4.202 4.470 -0.006 0.000 0.225 236 S C 1.496 176.180 174.600 0.139 0.000 1.030 236 S CA 1.895 60.156 58.200 0.101 0.000 0.999 236 S CB -0.501 62.756 63.200 0.096 0.000 0.844 236 S HN 0.777 nan 8.310 nan 0.000 0.459 237 W N 2.287 123.633 121.300 0.076 0.000 2.355 237 W HA -0.056 4.600 4.660 -0.007 0.000 0.309 237 W C 1.738 178.277 176.519 0.034 0.000 1.206 237 W CA 0.998 58.400 57.345 0.096 0.000 1.284 237 W CB -0.564 29.046 29.460 0.249 0.000 1.145 237 W HN 0.176 nan 8.180 nan 0.000 0.502 238 I N 0.877 121.471 120.570 0.041 0.000 2.163 238 I HA -0.386 3.780 4.170 -0.006 0.000 0.243 238 I C 2.445 178.333 176.117 -0.382 0.000 1.085 238 I CA 1.912 63.053 61.300 -0.265 0.000 1.347 238 I CB -0.641 37.356 38.000 -0.006 0.000 1.044 238 I HN -0.023 nan 8.210 nan 0.000 0.408 239 K N 0.317 120.592 120.400 -0.208 0.000 2.026 239 K HA -0.221 4.096 4.320 -0.006 0.000 0.208 239 K C 2.174 178.624 176.600 -0.251 0.000 1.048 239 K CA 1.473 57.634 56.287 -0.210 0.000 0.929 239 K CB -0.212 32.225 32.500 -0.104 0.000 0.713 239 K HN 0.392 nan 8.250 nan 0.000 0.439 240 Q N -0.110 119.557 119.800 -0.221 0.000 2.119 240 Q HA -0.106 4.230 4.340 -0.006 0.000 0.201 240 Q C 2.005 177.822 176.000 -0.306 0.000 0.972 240 Q CA 1.647 57.327 55.803 -0.205 0.000 0.847 240 Q CB -0.011 28.654 28.738 -0.122 0.000 0.903 240 Q HN 0.319 nan 8.270 nan 0.000 0.433 241 T N 1.046 115.290 114.554 -0.517 0.000 2.812 241 T HA -0.049 4.297 4.350 -0.006 0.000 0.264 241 T C 1.845 176.222 174.700 -0.538 0.000 1.042 241 T CA 0.757 62.506 62.100 -0.585 0.000 1.140 241 T CB -0.087 68.183 68.868 -0.998 0.000 0.870 241 T HN 0.199 nan 8.240 nan 0.000 0.445 242 I N 1.377 121.517 120.570 -0.717 0.000 2.286 242 I HA -0.152 4.015 4.170 -0.006 0.000 0.248 242 I C 2.855 178.755 176.117 -0.361 0.000 1.115 242 I CA 0.951 61.728 61.300 -0.871 0.000 1.392 242 I CB -0.404 36.968 38.000 -1.046 0.000 1.065 242 I HN 0.204 nan 8.210 nan 0.000 0.418 243 A N 0.445 123.106 122.820 -0.265 0.000 2.015 243 A HA -0.147 4.170 4.320 -0.006 0.000 0.219 243 A C 2.263 179.801 177.584 -0.076 0.000 1.163 243 A CA 1.760 53.718 52.037 -0.132 0.000 0.646 243 A CB -0.473 18.458 19.000 -0.116 0.000 0.806 243 A HN 0.510 nan 8.150 nan 0.000 0.448 244 S N -0.903 114.740 115.700 -0.094 0.000 2.577 244 S HA 0.208 4.674 4.470 -0.006 0.000 0.219 244 S C 0.429 175.034 174.600 0.007 0.000 0.962 244 S CA -0.595 57.579 58.200 -0.042 0.000 0.921 244 S CB -0.121 63.044 63.200 -0.057 0.000 0.789 244 S HN 0.485 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.732 118.700 0.054 0.000 1.763 245 N HA 0.000 4.737 4.740 -0.006 0.000 0.220 245 N CA 0.000 53.157 53.050 0.179 0.000 0.885 245 N CB 0.000 38.673 38.487 0.310 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667