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 1ox1_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 0.000 176.128 176.117 0.018 0.000 1.063 16 I CA 0.000 61.315 61.300 0.025 0.000 1.566 16 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 17 V N 4.258 124.191 119.914 0.032 0.000 2.394 17 V HA 0.686 4.804 4.120 -0.005 0.000 0.282 17 V C 1.111 177.215 176.094 0.017 0.000 1.031 17 V CA 0.537 62.850 62.300 0.021 0.000 0.881 17 V CB 1.264 33.104 31.823 0.028 0.000 0.982 17 V HN 1.145 nan 8.190 nan 0.000 0.451 18 G N 3.628 112.432 108.800 0.005 0.000 2.147 18 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.244 18 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.244 18 G C 0.447 175.359 174.900 0.020 0.000 1.005 18 G CA 0.215 45.314 45.100 -0.001 0.000 0.713 18 G HN 1.279 nan 8.290 nan 0.000 0.515 19 G N -0.762 108.050 108.800 0.021 0.000 2.736 19 G HA2 0.900 4.857 3.960 -0.005 0.000 0.229 19 G HA3 0.900 4.857 3.960 -0.005 0.000 0.229 19 G C -0.343 174.615 174.900 0.097 0.000 1.380 19 G CA -0.425 44.693 45.100 0.030 0.000 1.040 19 G HN 1.305 nan 8.290 nan 0.000 0.568 20 Y N -3.310 116.973 120.300 -0.028 0.000 2.615 20 Y HA 0.669 5.220 4.550 0.002 0.000 0.341 20 Y C -0.179 175.696 175.900 -0.041 0.000 1.089 20 Y CA -1.334 56.748 58.100 -0.029 0.000 1.049 20 Y CB 0.658 39.103 38.460 -0.025 0.000 1.296 20 Y HN 0.402 nan 8.280 nan 0.000 0.470 21 T N 1.604 116.208 114.554 0.084 0.000 2.784 21 T HA 0.057 4.404 4.350 -0.005 0.000 0.291 21 T C 0.827 175.541 174.700 0.023 0.000 0.942 21 T CA -0.196 61.901 62.100 -0.004 0.000 1.161 21 T CB 0.148 69.040 68.868 0.041 0.000 0.885 21 T HN 0.900 nan 8.240 nan 0.000 0.534 22 c N 2.759 121.274 118.600 -0.141 0.000 2.413 22 c HA 0.301 4.868 4.570 -0.005 0.000 0.276 22 c C 1.706 175.805 174.090 0.015 0.000 1.248 22 c CA 0.484 56.758 56.329 -0.092 0.000 1.742 22 c CB -1.638 40.752 42.510 -0.201 0.000 2.017 22 c HN 1.240 nan 8.230 nan 0.000 0.481 23 G N -0.721 108.076 108.800 -0.006 0.000 2.885 23 G HA2 0.420 4.378 3.960 -0.005 0.000 0.685 23 G HA3 0.420 4.378 3.960 -0.005 0.000 0.685 23 G C -0.465 174.431 174.900 -0.006 0.000 1.216 23 G CA -0.482 44.625 45.100 0.012 0.000 0.790 23 G HN 1.048 nan 8.290 nan 0.000 0.631 24 A N 1.677 124.503 122.820 0.009 0.000 2.561 24 A HA 0.482 4.799 4.320 -0.005 0.000 0.251 24 A C 1.397 178.983 177.584 0.003 0.000 1.062 24 A CA 1.366 53.412 52.037 0.015 0.000 0.761 24 A CB -0.595 18.420 19.000 0.026 0.000 0.986 24 A HN 2.219 nan 8.150 nan 0.000 0.510 25 N N 0.252 118.950 118.700 -0.003 0.000 2.741 25 N HA -0.225 4.512 4.740 -0.005 0.000 0.251 25 N C 0.758 176.244 175.510 -0.040 0.000 1.112 25 N CA 1.370 54.410 53.050 -0.017 0.000 0.750 25 N CB -1.684 36.805 38.487 0.003 0.000 1.119 25 N HN 0.973 nan 8.380 nan 0.000 0.561 26 T N -4.218 110.303 114.554 -0.054 0.000 3.113 26 T HA 0.212 4.559 4.350 -0.005 0.000 0.256 26 T C 0.551 175.188 174.700 -0.104 0.000 1.131 26 T CA 0.463 62.534 62.100 -0.048 0.000 1.074 26 T CB 0.420 69.275 68.868 -0.021 0.000 0.944 26 T HN 0.058 nan 8.240 nan 0.000 0.516 27 V N 3.460 123.249 119.914 -0.208 0.000 2.384 27 V HA 0.297 4.414 4.120 -0.005 0.000 0.257 27 V C -1.606 174.186 176.094 -0.503 0.000 0.969 27 V CA -1.652 60.369 62.300 -0.465 0.000 0.910 27 V CB 1.173 32.695 31.823 -0.502 0.000 1.150 27 V HN 0.160 nan 8.190 nan 0.000 0.481 28 P HA -0.157 nan 4.420 nan 0.000 0.223 28 P C 0.967 178.225 177.300 -0.069 0.000 1.144 28 P CA 1.311 64.338 63.100 -0.120 0.000 0.783 28 P CB 0.071 31.771 31.700 0.000 0.000 0.771 29 Y N -1.421 118.904 120.300 0.042 0.000 2.482 29 Y HA 0.400 4.945 4.550 -0.007 0.000 0.270 29 Y C 1.173 177.110 175.900 0.063 0.000 1.152 29 Y CA -1.146 56.985 58.100 0.051 0.000 1.292 29 Y CB -1.294 37.193 38.460 0.044 0.000 1.070 29 Y HN -0.142 nan 8.280 nan 0.000 0.528 30 Q N 2.845 122.520 119.800 -0.207 0.000 2.297 30 Q HA 0.416 4.753 4.340 -0.005 0.000 0.267 30 Q C -0.431 175.653 176.000 0.140 0.000 1.006 30 Q CA -0.412 55.372 55.803 -0.031 0.000 0.896 30 Q CB 1.162 29.772 28.738 -0.212 0.000 1.186 30 Q HN 0.354 nan 8.270 nan 0.000 0.392 31 V N 0.917 120.953 119.914 0.203 0.000 3.046 31 V HA 0.846 4.963 4.120 -0.005 0.000 0.316 31 V C -0.654 175.596 176.094 0.261 0.000 1.104 31 V CA -0.722 61.697 62.300 0.199 0.000 1.006 31 V CB 2.000 33.884 31.823 0.102 0.000 1.058 31 V HN 0.737 nan 8.190 nan 0.000 0.440 32 S N 2.608 118.362 115.700 0.091 0.000 2.454 32 S HA 0.703 5.170 4.470 -0.005 0.000 0.306 32 S C -0.713 173.760 174.600 -0.212 0.000 1.100 32 S CA -0.753 57.434 58.200 -0.022 0.000 1.087 32 S CB 0.677 63.655 63.200 -0.370 0.000 1.019 32 S HN 0.792 nan 8.310 nan 0.000 0.480 33 L N 5.221 126.183 121.223 -0.435 0.000 2.276 33 L HA 0.535 4.872 4.340 -0.005 0.000 0.286 33 L C 0.610 177.005 176.870 -0.792 0.000 1.061 33 L CA -0.649 53.802 54.840 -0.648 0.000 0.807 33 L CB 0.966 42.452 42.059 -0.955 0.000 1.177 33 L HN 0.686 nan 8.230 nan 0.000 0.429 38 G N 0.565 109.268 108.800 -0.161 0.000 2.176 38 G HA2 -0.078 3.879 3.960 -0.005 0.000 0.232 38 G HA3 -0.078 3.879 3.960 -0.005 0.000 0.232 38 G C -0.186 174.797 174.900 0.139 0.000 0.986 38 G CA 0.689 45.795 45.100 0.010 0.000 0.643 38 G HN 2.094 nan 8.290 nan 0.000 0.522 39 Y N -2.632 117.641 120.300 -0.046 0.000 2.687 39 Y HA 0.672 5.219 4.550 -0.005 0.000 0.338 39 Y C -0.600 175.295 175.900 -0.008 0.000 1.189 39 Y CA -1.488 56.587 58.100 -0.042 0.000 1.097 39 Y CB 0.075 38.511 38.460 -0.041 0.000 1.342 39 Y HN 0.476 nan 8.280 nan 0.000 0.461 40 H N 2.574 121.594 119.070 -0.083 0.000 2.767 40 H HA 0.388 4.941 4.556 -0.005 0.000 0.316 40 H C -0.092 175.221 175.328 -0.026 0.000 1.059 40 H CA 0.207 56.130 56.048 -0.208 0.000 1.461 40 H CB 0.599 30.201 29.762 -0.267 0.000 1.475 40 H HN 0.662 nan 8.280 nan 0.000 0.531 41 F N 0.968 120.438 119.950 -0.800 0.000 2.834 41 F HA 0.444 4.968 4.527 -0.004 0.000 0.332 41 F C -0.497 175.038 175.800 -0.442 0.000 1.056 41 F CA -0.682 57.048 58.000 -0.451 0.000 1.178 41 F CB 0.080 38.910 39.000 -0.284 0.000 1.037 41 F HN 0.458 nan 8.300 nan 0.000 0.580 42 c N 0.544 118.446 118.600 -1.163 0.000 3.311 42 c HA 0.774 5.341 4.570 -0.005 0.000 0.325 42 c C 0.639 174.500 174.090 -0.383 0.000 1.352 42 c CA -0.518 55.475 56.329 -0.560 0.000 1.308 42 c CB 1.170 43.415 42.510 -0.442 0.000 1.619 42 c HN 0.702 nan 8.230 nan 0.000 0.469 43 G N -0.198 108.586 108.800 -0.027 0.000 2.642 43 G HA2 0.855 4.812 3.960 -0.005 0.000 0.291 43 G HA3 0.855 4.812 3.960 -0.005 0.000 0.291 43 G C -0.307 174.613 174.900 0.034 0.000 1.345 43 G CA 0.111 45.291 45.100 0.133 0.000 1.043 43 G HN 1.486 nan 8.290 nan 0.000 0.528 44 G N -2.002 106.857 108.800 0.098 0.000 2.506 44 G HA2 0.513 4.471 3.960 -0.005 0.000 0.292 44 G HA3 0.513 4.471 3.960 -0.005 0.000 0.292 44 G C -1.419 173.567 174.900 0.142 0.000 1.425 44 G CA -0.277 44.873 45.100 0.083 0.000 0.788 44 G HN 0.893 nan 8.290 nan 0.000 0.490 45 S N -0.610 115.179 115.700 0.149 0.000 2.532 45 S HA 0.537 5.005 4.470 -0.005 0.000 0.299 45 S C -0.761 173.944 174.600 0.175 0.000 1.105 45 S CA -0.518 57.804 58.200 0.204 0.000 1.018 45 S CB 1.741 65.045 63.200 0.175 0.000 1.021 45 S HN 0.775 nan 8.310 nan 0.000 0.483 46 L N 4.900 126.244 121.223 0.201 0.000 2.361 46 L HA 0.423 4.760 4.340 -0.005 0.000 0.278 46 L C 0.625 177.582 176.870 0.146 0.000 1.113 46 L CA 0.249 55.189 54.840 0.167 0.000 0.849 46 L CB 0.047 42.203 42.059 0.163 0.000 1.155 46 L HN 0.816 nan 8.230 nan 0.000 0.452 47 I N 1.043 121.696 120.570 0.138 0.000 4.070 47 I HA 0.418 4.585 4.170 -0.005 0.000 0.328 47 I C -0.136 176.040 176.117 0.100 0.000 1.298 47 I CA -0.172 61.186 61.300 0.097 0.000 1.173 47 I CB -0.107 37.937 38.000 0.073 0.000 1.051 47 I HN 0.702 nan 8.210 nan 0.000 0.409 48 N N -0.413 118.372 118.700 0.142 0.000 3.261 48 N HA 0.077 4.814 4.740 -0.005 0.000 0.248 48 N C 0.426 176.020 175.510 0.139 0.000 1.498 48 N CA -0.073 53.056 53.050 0.133 0.000 0.884 48 N CB 0.576 39.145 38.487 0.137 0.000 1.428 48 N HN -0.100 nan 8.380 nan 0.000 0.517 49 S N -1.499 114.268 115.700 0.112 0.000 2.469 49 S HA -0.162 4.305 4.470 -0.005 0.000 0.238 49 S C 0.794 175.430 174.600 0.060 0.000 0.998 49 S CA 1.247 59.494 58.200 0.079 0.000 0.957 49 S CB -0.429 62.806 63.200 0.058 0.000 0.764 49 S HN 0.625 nan 8.310 nan 0.000 0.514 50 Q N -1.147 118.708 119.800 0.091 0.000 2.164 50 Q HA 0.282 4.619 4.340 -0.005 0.000 0.226 50 Q C -1.411 174.461 176.000 -0.215 0.000 0.813 50 Q CA -0.282 55.481 55.803 -0.067 0.000 0.978 50 Q CB 0.748 29.411 28.738 -0.125 0.000 1.149 50 Q HN 0.634 nan 8.270 nan 0.000 0.489 51 W N 0.008 121.315 121.300 0.011 0.000 2.883 51 W HA 0.532 5.189 4.660 -0.005 0.000 0.335 51 W C -0.788 175.744 176.519 0.023 0.000 1.083 51 W CA -0.600 56.750 57.345 0.009 0.000 1.233 51 W CB 1.425 30.882 29.460 -0.005 0.000 1.412 51 W HN -0.351 nan 8.180 nan 0.000 0.490 52 V N 3.324 123.403 119.914 0.276 0.000 2.628 52 V HA 0.589 4.706 4.120 -0.005 0.000 0.306 52 V C -0.586 175.627 176.094 0.198 0.000 1.045 52 V CA -1.107 61.304 62.300 0.186 0.000 0.905 52 V CB 1.881 33.767 31.823 0.106 0.000 0.997 52 V HN 0.287 nan 8.190 nan 0.000 0.436 53 V N 3.132 123.138 119.914 0.153 0.000 2.483 53 V HA 0.779 4.896 4.120 -0.005 0.000 0.295 53 V C 0.107 176.259 176.094 0.097 0.000 1.035 53 V CA 0.131 62.512 62.300 0.136 0.000 0.896 53 V CB 1.790 33.685 31.823 0.120 0.000 0.986 53 V HN 0.983 nan 8.190 nan 0.000 0.447 54 S N 2.515 118.258 115.700 0.072 0.000 2.880 54 S HA 0.874 5.341 4.470 -0.005 0.000 0.308 54 S C -0.769 173.815 174.600 -0.026 0.000 1.195 54 S CA 0.126 58.337 58.200 0.019 0.000 0.866 54 S CB 1.649 64.843 63.200 -0.010 0.000 1.254 54 S HN 1.138 nan 8.310 nan 0.000 0.571 55 A N 0.548 123.303 122.820 -0.108 0.000 2.303 55 A HA 0.769 5.086 4.320 -0.005 0.000 0.317 55 A C 1.146 178.579 177.584 -0.252 0.000 1.149 55 A CA 0.145 52.068 52.037 -0.190 0.000 0.822 55 A CB 0.519 19.328 19.000 -0.318 0.000 1.131 55 A HN 1.355 nan 8.150 nan 0.000 0.493 56 A N 1.009 123.636 122.820 -0.321 0.000 1.972 56 A HA -0.159 4.158 4.320 -0.005 0.000 0.219 56 A C 1.717 179.040 177.584 -0.435 0.000 1.169 56 A CA 1.780 53.519 52.037 -0.496 0.000 0.635 56 A CB -0.998 17.341 19.000 -1.103 0.000 0.810 56 A HN 1.078 nan 8.150 nan 0.000 0.446 57 H N -2.250 116.643 119.070 -0.294 0.000 2.563 57 H HA 0.011 4.563 4.556 -0.005 0.000 0.272 57 H C 1.250 176.619 175.328 0.068 0.000 1.005 57 H CA 1.139 57.169 56.048 -0.031 0.000 1.171 57 H CB -0.627 29.197 29.762 0.103 0.000 1.351 57 H HN 0.403 nan 8.280 nan 0.000 0.602 58 c N 0.895 119.369 118.600 -0.210 0.000 2.697 58 c HA 0.086 4.653 4.570 -0.005 0.000 0.267 58 c C 0.864 175.030 174.090 0.127 0.000 1.278 58 c CA -0.681 55.653 56.329 0.008 0.000 1.708 58 c CB -2.072 40.399 42.510 -0.066 0.000 1.860 58 c HN 0.568 nan 8.230 nan 0.000 0.589 59 Y N 3.965 124.256 120.300 -0.016 0.000 2.712 59 Y HA 0.325 4.872 4.550 -0.005 0.000 0.333 59 Y C 0.466 176.354 175.900 -0.020 0.000 1.225 59 Y CA 0.699 58.798 58.100 -0.001 0.000 1.499 59 Y CB 0.104 38.550 38.460 -0.024 0.000 1.288 59 Y HN 0.493 nan 8.280 nan 0.000 0.575 60 K N 2.369 122.065 120.400 -1.174 0.000 2.642 60 K HA 0.534 4.851 4.320 -0.005 0.000 0.290 60 K C -1.439 174.647 176.600 -0.858 0.000 1.006 60 K CA -0.713 55.027 56.287 -0.911 0.000 0.869 60 K CB 0.567 32.732 32.500 -0.558 0.000 1.499 60 K HN 0.577 nan 8.250 nan 0.000 0.403 61 S N -0.512 114.900 115.700 -0.480 0.000 2.669 61 S HA 0.600 5.067 4.470 -0.005 0.000 0.270 61 S C 0.880 175.351 174.600 -0.214 0.000 1.225 61 S CA 0.025 58.063 58.200 -0.270 0.000 0.991 61 S CB 0.787 63.918 63.200 -0.115 0.000 0.987 61 S HN 1.734 nan 8.310 nan 0.000 0.552 62 G N 0.293 109.009 108.800 -0.140 0.000 2.272 62 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.280 62 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.280 62 G C -0.233 174.596 174.900 -0.118 0.000 1.067 62 G CA 0.029 45.058 45.100 -0.117 0.000 0.902 62 G HN 0.766 nan 8.290 nan 0.000 0.500 63 I N 0.124 120.634 120.570 -0.099 0.000 2.365 63 I HA 0.315 4.482 4.170 -0.005 0.000 0.291 63 I C 0.603 176.675 176.117 -0.075 0.000 1.004 63 I CA -0.328 60.941 61.300 -0.052 0.000 1.311 63 I CB 1.614 39.601 38.000 -0.022 0.000 1.401 63 I HN 0.295 nan 8.210 nan 0.000 0.491 64 Q N 5.920 125.659 119.800 -0.102 0.000 2.322 64 Q HA 0.453 4.790 4.340 -0.005 0.000 0.265 64 Q C -1.533 174.370 176.000 -0.162 0.000 0.985 64 Q CA -0.689 55.035 55.803 -0.132 0.000 0.849 64 Q CB 2.076 30.704 28.738 -0.183 0.000 1.274 64 Q HN 0.476 nan 8.270 nan 0.000 0.449 65 V N 5.015 124.862 119.914 -0.111 0.000 2.432 65 V HA 0.409 4.527 4.120 -0.005 0.000 0.275 65 V C -0.146 175.909 176.094 -0.066 0.000 1.043 65 V CA -0.360 61.882 62.300 -0.096 0.000 0.925 65 V CB 1.246 33.040 31.823 -0.048 0.000 0.985 65 V HN 0.731 nan 8.190 nan 0.000 0.466 66 R N 5.044 125.488 120.500 -0.092 0.000 2.288 66 R HA 0.638 4.975 4.340 -0.005 0.000 0.326 66 R C -1.267 175.080 176.300 0.078 0.000 0.959 66 R CA -0.609 55.494 56.100 0.004 0.000 0.834 66 R CB 1.304 31.478 30.300 -0.211 0.000 1.157 66 R HN 0.482 nan 8.270 nan 0.000 0.470 70 E N 0.386 120.686 120.200 0.167 0.000 2.343 70 E HA 0.381 4.728 4.350 -0.005 0.000 0.269 70 E C 0.148 176.936 176.600 0.314 0.000 1.047 70 E CA -0.092 56.423 56.400 0.192 0.000 0.874 70 E CB 2.452 32.196 29.700 0.075 0.000 1.033 70 E HN 0.213 nan 8.360 nan 0.000 0.409 71 D N 0.563 121.118 120.400 0.258 0.000 3.163 71 D HA -0.063 4.574 4.640 -0.005 0.000 0.228 71 D C -0.166 176.338 176.300 0.341 0.000 1.521 71 D CA -0.080 54.093 54.000 0.288 0.000 1.334 71 D CB 0.284 41.167 40.800 0.138 0.000 1.126 71 D HN 0.234 nan 8.370 nan 0.000 0.304 72 N N 1.256 120.061 118.700 0.175 0.000 2.406 72 N HA 0.096 4.834 4.740 -0.005 0.000 0.251 72 N C 1.100 176.621 175.510 0.018 0.000 1.069 72 N CA -0.118 53.004 53.050 0.121 0.000 0.947 72 N CB 0.650 39.182 38.487 0.076 0.000 1.111 72 N HN 0.440 nan 8.380 nan 0.000 0.497 73 I N 0.272 120.767 120.570 -0.124 0.000 3.444 73 I HA 0.069 4.236 4.170 -0.005 0.000 0.287 73 I C 0.418 176.449 176.117 -0.143 0.000 1.302 73 I CA 0.439 61.564 61.300 -0.291 0.000 1.368 73 I CB -0.063 37.523 38.000 -0.689 0.000 1.048 73 I HN 0.205 nan 8.210 nan 0.000 0.487 74 N N 0.910 119.575 118.700 -0.058 0.000 2.254 74 N HA 0.232 4.969 4.740 -0.005 0.000 0.190 74 N C -0.143 175.374 175.510 0.011 0.000 1.107 74 N CA 0.335 53.373 53.050 -0.019 0.000 0.869 74 N CB 1.742 40.228 38.487 -0.001 0.000 0.983 74 N HN 0.200 nan 8.380 nan 0.000 0.487 75 V N 1.195 121.122 119.914 0.021 0.000 2.709 75 V HA 0.307 4.425 4.120 -0.005 0.000 0.308 75 V C -0.050 176.068 176.094 0.040 0.000 1.062 75 V CA -0.883 61.435 62.300 0.031 0.000 0.901 75 V CB 2.867 34.706 31.823 0.027 0.000 1.003 75 V HN -0.291 nan 8.190 nan 0.000 0.425 76 V N 4.142 124.077 119.914 0.035 0.000 2.427 76 V HA 0.243 4.360 4.120 -0.005 0.000 0.268 76 V C 0.815 176.907 176.094 -0.003 0.000 1.046 76 V CA 0.316 62.623 62.300 0.011 0.000 0.970 76 V CB 0.834 32.645 31.823 -0.020 0.000 1.001 76 V HN 1.059 nan 8.190 nan 0.000 0.476 77 E N 3.253 123.450 120.200 -0.004 0.000 2.514 77 E HA 0.443 4.790 4.350 -0.005 0.000 0.215 77 E C 0.765 177.357 176.600 -0.014 0.000 0.946 77 E CA 0.436 56.835 56.400 -0.001 0.000 1.038 77 E CB 1.294 31.003 29.700 0.016 0.000 1.069 77 E HN 0.926 nan 8.360 nan 0.000 0.503 78 G N 1.258 110.039 108.800 -0.032 0.000 2.465 78 G HA2 -0.099 3.858 3.960 -0.005 0.000 0.681 78 G HA3 -0.099 3.858 3.960 -0.005 0.000 0.681 78 G C -0.170 174.710 174.900 -0.033 0.000 1.340 78 G CA -0.404 44.672 45.100 -0.040 0.000 0.884 78 G HN 0.015 nan 8.290 nan 0.000 0.650 79 N N -1.536 117.138 118.700 -0.043 0.000 2.980 79 N HA -0.143 4.595 4.740 -0.005 0.000 0.219 79 N C 0.460 175.950 175.510 -0.034 0.000 0.883 79 N CA 2.066 55.099 53.050 -0.028 0.000 1.018 79 N CB -0.837 37.649 38.487 -0.002 0.000 1.041 79 N HN 0.901 nan 8.380 nan 0.000 0.592 80 E N 1.278 121.434 120.200 -0.074 0.000 2.390 80 E HA 0.365 4.712 4.350 -0.005 0.000 0.261 80 E C 0.121 176.623 176.600 -0.162 0.000 1.076 80 E CA 0.416 56.764 56.400 -0.087 0.000 0.905 80 E CB 0.659 30.259 29.700 -0.165 0.000 0.984 80 E HN 0.130 nan 8.360 nan 0.000 0.427 81 Q N 1.670 121.443 119.800 -0.044 0.000 2.274 81 Q HA 0.368 4.705 4.340 -0.005 0.000 0.268 81 Q C -1.193 174.934 176.000 0.211 0.000 1.015 81 Q CA -0.266 55.523 55.803 -0.024 0.000 0.775 81 Q CB 1.538 30.287 28.738 0.018 0.000 1.256 81 Q HN 0.499 nan 8.270 nan 0.000 0.442 82 F N 3.996 123.925 119.950 -0.035 0.000 2.411 82 F HA 0.582 5.105 4.527 -0.005 0.000 0.352 82 F C 0.104 175.878 175.800 -0.043 0.000 1.123 82 F CA -0.942 57.031 58.000 -0.045 0.000 1.044 82 F CB 1.116 40.088 39.000 -0.047 0.000 1.135 82 F HN 0.261 nan 8.300 nan 0.000 0.461 83 I N 2.158 122.804 120.570 0.126 0.000 2.569 83 I HA 0.198 4.365 4.170 -0.005 0.000 0.290 83 I C -0.395 175.719 176.117 -0.006 0.000 1.088 83 I CA -0.627 60.698 61.300 0.043 0.000 1.047 83 I CB 2.303 40.312 38.000 0.015 0.000 1.237 83 I HN 0.418 nan 8.210 nan 0.000 0.421 84 S N 3.451 119.139 115.700 -0.020 0.000 2.576 84 S HA 0.460 4.927 4.470 -0.005 0.000 0.276 84 S C 0.297 174.859 174.600 -0.064 0.000 1.339 84 S CA -0.628 57.545 58.200 -0.044 0.000 1.039 84 S CB 1.249 64.425 63.200 -0.039 0.000 0.902 84 S HN 0.678 nan 8.310 nan 0.000 0.516 85 A N 1.802 124.580 122.820 -0.070 0.000 2.401 85 A HA 0.385 4.702 4.320 -0.005 0.000 0.259 85 A C 1.264 178.798 177.584 -0.084 0.000 1.103 85 A CA -0.326 51.661 52.037 -0.083 0.000 0.789 85 A CB 0.372 19.333 19.000 -0.065 0.000 1.035 85 A HN 0.784 nan 8.150 nan 0.000 0.491 86 S N 1.414 117.043 115.700 -0.118 0.000 2.421 86 S HA 0.104 4.571 4.470 -0.005 0.000 0.224 86 S C 0.624 175.179 174.600 -0.075 0.000 1.035 86 S CA 1.150 59.287 58.200 -0.105 0.000 0.953 86 S CB -0.311 62.797 63.200 -0.152 0.000 0.810 86 S HN 0.853 nan 8.310 nan 0.000 0.497 87 K N -0.344 120.005 120.400 -0.084 0.000 2.587 87 K HA 0.520 4.837 4.320 -0.005 0.000 0.276 87 K C -1.725 174.897 176.600 0.036 0.000 0.956 87 K CA -0.783 55.500 56.287 -0.007 0.000 0.857 87 K CB 1.266 33.768 32.500 0.002 0.000 1.431 87 K HN -0.050 nan 8.250 nan 0.000 0.420 88 S N 1.633 117.415 115.700 0.136 0.000 2.502 88 S HA 0.534 5.001 4.470 -0.005 0.000 0.304 88 S C -0.519 174.214 174.600 0.221 0.000 1.097 88 S CA -0.810 57.517 58.200 0.212 0.000 1.045 88 S CB 0.596 63.988 63.200 0.319 0.000 1.019 88 S HN 0.472 nan 8.310 nan 0.000 0.481 89 I N 3.210 123.917 120.570 0.229 0.000 2.405 89 I HA 0.302 4.469 4.170 -0.005 0.000 0.280 89 I C -0.549 175.712 176.117 0.240 0.000 1.027 89 I CA -0.713 60.713 61.300 0.211 0.000 1.161 89 I CB 1.288 39.424 38.000 0.227 0.000 1.300 89 I HN 0.249 nan 8.210 nan 0.000 0.463 90 V N 5.257 125.247 119.914 0.126 0.000 2.649 90 V HA 0.071 4.188 4.120 -0.005 0.000 0.292 90 V C 0.734 176.920 176.094 0.152 0.000 1.055 90 V CA -0.421 61.924 62.300 0.075 0.000 1.023 90 V CB 0.973 32.744 31.823 -0.087 0.000 0.992 90 V HN 0.587 nan 8.190 nan 0.000 0.480 91 H N 7.000 126.062 119.070 -0.013 0.000 3.070 91 H HA 0.016 4.569 4.556 -0.005 0.000 0.313 91 H C -1.689 173.616 175.328 -0.037 0.000 0.997 91 H CA -1.027 54.895 56.048 -0.211 0.000 1.438 91 H CB 1.481 30.913 29.762 -0.551 0.000 1.455 91 H HN 0.411 nan 8.280 nan 0.000 0.575 92 P HA -0.104 nan 4.420 nan 0.000 0.218 92 P C 0.748 178.114 177.300 0.111 0.000 1.146 92 P CA 1.291 64.391 63.100 -0.001 0.000 0.813 92 P CB 0.387 32.057 31.700 -0.050 0.000 0.778 93 S N -2.846 113.038 115.700 0.307 0.000 2.572 93 S HA 0.092 4.559 4.470 -0.005 0.000 0.228 93 S C 0.196 174.881 174.600 0.142 0.000 0.963 93 S CA -0.608 57.718 58.200 0.210 0.000 0.939 93 S CB -0.863 62.453 63.200 0.194 0.000 0.804 93 S HN 0.208 nan 8.310 nan 0.000 0.480 94 Y N 3.461 123.795 120.300 0.057 0.000 2.717 94 Y HA 0.105 4.652 4.550 -0.005 0.000 0.330 94 Y C 0.229 176.114 175.900 -0.024 0.000 1.217 94 Y CA 0.137 58.225 58.100 -0.021 0.000 1.506 94 Y CB 0.319 38.776 38.460 -0.006 0.000 1.268 94 Y HN 0.066 nan 8.280 nan 0.000 0.561 95 N N 3.947 122.248 118.700 -0.664 0.000 2.479 95 N HA 0.047 4.784 4.740 -0.005 0.000 0.261 95 N C 0.207 175.183 175.510 -0.890 0.000 0.979 95 N CA 0.152 52.834 53.050 -0.614 0.000 0.930 95 N CB 1.545 39.850 38.487 -0.303 0.000 1.172 95 N HN 0.834 nan 8.380 nan 0.000 0.499 96 S N 2.995 118.172 115.700 -0.871 0.000 2.469 96 S HA -0.055 4.412 4.470 -0.005 0.000 0.238 96 S C 1.119 175.536 174.600 -0.305 0.000 0.998 96 S CA 0.575 58.448 58.200 -0.544 0.000 0.957 96 S CB 0.013 63.080 63.200 -0.220 0.000 0.764 96 S HN 0.546 nan 8.310 nan 0.000 0.514 97 N N 1.667 120.196 118.700 -0.285 0.000 2.333 97 N HA -0.020 4.718 4.740 -0.005 0.000 0.178 97 N C 1.792 177.144 175.510 -0.265 0.000 1.018 97 N CA 1.851 54.766 53.050 -0.225 0.000 0.882 97 N CB -0.298 38.084 38.487 -0.175 0.000 0.984 97 N HN 0.826 nan 8.380 nan 0.000 0.434 98 T N -2.074 112.313 114.554 -0.280 0.000 2.990 98 T HA 0.288 4.635 4.350 -0.005 0.000 0.250 98 T C 1.021 175.521 174.700 -0.333 0.000 1.041 98 T CA -0.120 61.807 62.100 -0.289 0.000 1.010 98 T CB 0.329 69.081 68.868 -0.193 0.000 1.003 98 T HN 0.122 nan 8.240 nan 0.000 0.499 99 L N 0.183 121.238 121.223 -0.281 0.000 4.496 99 L HA -0.165 4.172 4.340 -0.005 0.000 0.419 99 L C 0.127 177.008 176.870 0.017 0.000 1.139 99 L CA 0.146 54.917 54.840 -0.115 0.000 0.975 99 L CB -2.390 39.502 42.059 -0.278 0.000 2.099 99 L HN 0.383 nan 8.230 nan 0.000 0.818 100 N N 1.549 120.219 118.700 -0.049 0.000 2.518 100 N HA 0.182 4.919 4.740 -0.005 0.000 0.266 100 N C 0.611 176.149 175.510 0.047 0.000 1.196 100 N CA 0.968 54.026 53.050 0.013 0.000 0.947 100 N CB 0.270 38.739 38.487 -0.030 0.000 1.098 100 N HN 0.274 nan 8.380 nan 0.000 0.450 101 N N 0.199 118.923 118.700 0.039 0.000 2.740 101 N HA -0.223 4.514 4.740 -0.005 0.000 0.248 101 N C -1.538 173.934 175.510 -0.064 0.000 1.062 101 N CA 0.474 53.444 53.050 -0.134 0.000 0.704 101 N CB -0.920 37.363 38.487 -0.339 0.000 0.968 101 N HN 0.574 nan 8.380 nan 0.000 0.547 102 D N 1.293 121.710 120.400 0.028 0.000 2.551 102 D HA 0.370 5.007 4.640 -0.005 0.000 0.223 102 D C -0.427 175.783 176.300 -0.151 0.000 1.144 102 D CA 0.103 54.127 54.000 0.039 0.000 1.025 102 D CB 0.024 40.951 40.800 0.212 0.000 1.085 102 D HN 0.475 nan 8.370 nan 0.000 0.506 103 I N 1.902 122.314 120.570 -0.263 0.000 2.752 103 I HA 0.431 4.598 4.170 -0.005 0.000 0.295 103 I C -1.869 174.201 176.117 -0.079 0.000 1.219 103 I CA -0.942 60.227 61.300 -0.218 0.000 1.030 103 I CB 1.835 39.574 38.000 -0.435 0.000 1.259 103 I HN 0.149 nan 8.210 nan 0.000 0.423 104 M N 7.701 127.324 119.600 0.039 0.000 2.433 104 M HA 0.555 5.032 4.480 -0.005 0.000 0.290 104 M C -2.288 174.140 176.300 0.214 0.000 1.173 104 M CA -0.629 54.759 55.300 0.147 0.000 0.905 104 M CB 2.303 34.947 32.600 0.072 0.000 1.692 104 M HN 0.537 nan 8.290 nan 0.000 0.462 105 L N 5.007 126.399 121.223 0.282 0.000 2.329 105 L HA 0.633 4.970 4.340 -0.005 0.000 0.279 105 L C -1.092 175.982 176.870 0.341 0.000 1.014 105 L CA -0.733 54.291 54.840 0.307 0.000 0.814 105 L CB 2.031 44.235 42.059 0.242 0.000 1.257 105 L HN 0.698 nan 8.230 nan 0.000 0.424 106 I N 3.223 123.980 120.570 0.311 0.000 2.436 106 I HA 0.329 4.496 4.170 -0.005 0.000 0.289 106 I C -0.253 175.815 176.117 -0.081 0.000 1.010 106 I CA -0.602 60.772 61.300 0.124 0.000 1.098 106 I CB 2.029 40.063 38.000 0.056 0.000 1.266 106 I HN 0.501 nan 8.210 nan 0.000 0.434 107 K N 6.932 127.066 120.400 -0.444 0.000 2.183 107 K HA 0.553 4.870 4.320 -0.005 0.000 0.274 107 K C -0.876 175.426 176.600 -0.498 0.000 1.009 107 K CA -0.573 55.110 56.287 -1.006 0.000 0.888 107 K CB 1.046 32.778 32.500 -1.280 0.000 1.078 107 K HN 0.554 nan 8.250 nan 0.000 0.459 108 L N 4.378 125.338 121.223 -0.437 0.000 2.395 108 L HA 0.158 4.495 4.340 -0.005 0.000 0.269 108 L C 1.596 178.341 176.870 -0.209 0.000 1.133 108 L CA -0.142 54.558 54.840 -0.234 0.000 0.812 108 L CB 0.975 42.940 42.059 -0.156 0.000 1.125 108 L HN 0.786 nan 8.230 nan 0.000 0.452 109 K N 1.209 121.529 120.400 -0.134 0.000 2.147 109 K HA -0.104 4.214 4.320 -0.005 0.000 0.205 109 K C 0.427 176.975 176.600 -0.087 0.000 1.049 109 K CA 1.186 57.411 56.287 -0.102 0.000 0.936 109 K CB 0.258 32.717 32.500 -0.067 0.000 0.722 109 K HN 0.760 nan 8.250 nan 0.000 0.446 110 S N -1.363 114.292 115.700 -0.076 0.000 2.588 110 S HA 0.671 5.138 4.470 -0.005 0.000 0.275 110 S C -0.816 173.752 174.600 -0.054 0.000 1.130 110 S CA -0.922 57.245 58.200 -0.056 0.000 0.855 110 S CB 1.790 64.970 63.200 -0.034 0.000 1.116 110 S HN 0.208 nan 8.310 nan 0.000 0.472 111 A N 1.103 123.901 122.820 -0.037 0.000 2.462 111 A HA 0.671 4.988 4.320 -0.005 0.000 0.243 111 A C 0.752 178.331 177.584 -0.007 0.000 1.076 111 A CA 0.020 52.044 52.037 -0.021 0.000 0.773 111 A CB -0.571 18.427 19.000 -0.004 0.000 1.010 111 A HN 1.657 nan 8.150 nan 0.000 0.493 112 A N 1.901 124.724 122.820 0.005 0.000 2.304 112 A HA 0.563 4.880 4.320 -0.005 0.000 0.271 112 A C 0.586 178.181 177.584 0.018 0.000 1.091 112 A CA -0.227 51.819 52.037 0.015 0.000 0.812 112 A CB 0.133 19.151 19.000 0.030 0.000 1.056 112 A HN 0.922 nan 8.150 nan 0.000 0.489 113 S N 0.971 116.680 115.700 0.015 0.000 2.430 113 S HA 0.417 4.884 4.470 -0.005 0.000 0.289 113 S C -0.187 174.426 174.600 0.022 0.000 1.143 113 S CA -0.258 57.950 58.200 0.014 0.000 1.067 113 S CB -0.075 63.128 63.200 0.005 0.000 0.964 113 S HN 0.469 nan 8.310 nan 0.000 0.485 114 L N 4.547 125.787 121.223 0.027 0.000 2.326 114 L HA 0.495 4.832 4.340 -0.005 0.000 0.278 114 L C 0.385 177.273 176.870 0.028 0.000 1.092 114 L CA -0.432 54.429 54.840 0.035 0.000 0.810 114 L CB 0.532 42.616 42.059 0.042 0.000 1.153 114 L HN 0.750 nan 8.230 nan 0.000 0.439 115 N N -1.004 117.715 118.700 0.031 0.000 3.588 115 N HA 0.171 4.908 4.740 -0.005 0.000 0.340 115 N C 0.267 175.794 175.510 0.029 0.000 1.609 115 N CA -0.202 52.863 53.050 0.025 0.000 0.811 115 N CB 0.263 38.760 38.487 0.017 0.000 2.184 115 N HN 0.292 nan 8.380 nan 0.000 0.577 116 S N -0.981 114.733 115.700 0.023 0.000 2.406 116 S HA 0.002 4.469 4.470 -0.005 0.000 0.228 116 S C 1.407 176.022 174.600 0.024 0.000 1.020 116 S CA 0.690 58.905 58.200 0.025 0.000 0.965 116 S CB -0.332 62.879 63.200 0.019 0.000 0.798 116 S HN 0.475 nan 8.310 nan 0.000 0.488 117 R N 0.488 121.001 120.500 0.020 0.000 2.276 117 R HA 0.404 4.741 4.340 -0.005 0.000 0.196 117 R C -0.509 175.805 176.300 0.024 0.000 0.961 117 R CA 0.178 56.288 56.100 0.018 0.000 1.024 117 R CB 0.267 30.576 30.300 0.015 0.000 0.940 117 R HN 0.304 nan 8.270 nan 0.000 0.480 118 V N 0.336 120.270 119.914 0.034 0.000 2.488 118 V HA 0.764 4.881 4.120 -0.005 0.000 0.293 118 V C -0.891 175.241 176.094 0.063 0.000 1.027 118 V CA -0.865 61.464 62.300 0.048 0.000 0.862 118 V CB 1.464 33.315 31.823 0.045 0.000 1.008 118 V HN 0.177 nan 8.190 nan 0.000 0.428 119 A N 3.489 126.364 122.820 0.090 0.000 2.556 119 A HA 0.967 5.285 4.320 -0.005 0.000 0.294 119 A C -0.148 177.531 177.584 0.157 0.000 1.091 119 A CA -0.300 51.802 52.037 0.109 0.000 0.704 119 A CB 2.100 21.165 19.000 0.108 0.000 1.300 119 A HN 0.996 nan 8.150 nan 0.000 0.406 120 S N 0.008 115.785 115.700 0.128 0.000 2.672 120 S HA 0.730 5.197 4.470 -0.005 0.000 0.276 120 S C -0.262 174.394 174.600 0.092 0.000 1.207 120 S CA -0.362 57.914 58.200 0.127 0.000 1.002 120 S CB 1.053 64.308 63.200 0.091 0.000 0.998 120 S HN 1.254 nan 8.310 nan 0.000 0.542 121 I N 1.086 121.663 120.570 0.013 0.000 2.493 121 I HA 0.482 4.649 4.170 -0.005 0.000 0.298 121 I C -0.157 175.904 176.117 -0.093 0.000 0.998 121 I CA -0.216 60.989 61.300 -0.158 0.000 1.137 121 I CB 1.929 39.599 38.000 -0.549 0.000 1.310 121 I HN 0.808 nan 8.210 nan 0.000 0.445 122 S N 6.472 122.119 115.700 -0.090 0.000 2.580 122 S HA 0.497 4.964 4.470 -0.005 0.000 0.274 122 S C -0.154 174.415 174.600 -0.050 0.000 1.329 122 S CA -0.586 57.583 58.200 -0.050 0.000 1.036 122 S CB 0.472 63.649 63.200 -0.038 0.000 0.919 122 S HN 0.470 nan 8.310 nan 0.000 0.515 123 L N 3.925 125.134 121.223 -0.023 0.000 2.395 123 L HA 0.379 4.716 4.340 -0.005 0.000 0.269 123 L C -1.774 175.092 176.870 -0.007 0.000 1.133 123 L CA -1.976 52.861 54.840 -0.005 0.000 0.812 123 L CB 0.287 42.352 42.059 0.010 0.000 1.125 123 L HN 0.400 nan 8.230 nan 0.000 0.452 124 P HA 0.124 nan 4.420 nan 0.000 0.274 124 P C -0.651 176.648 177.300 -0.001 0.000 1.231 124 P CA -0.309 62.787 63.100 -0.006 0.000 0.790 124 P CB 0.969 32.667 31.700 -0.003 0.000 0.951 128 c N 2.041 120.615 118.600 -0.044 0.000 2.656 128 c HA 0.814 5.381 4.570 -0.005 0.000 0.391 128 c C 1.536 175.567 174.090 -0.099 0.000 1.300 128 c CA 0.258 56.545 56.329 -0.070 0.000 2.302 128 c CB -0.211 42.260 42.510 -0.066 0.000 2.655 128 c HN 1.143 nan 8.230 nan 0.000 0.656 129 A N 2.101 124.826 122.820 -0.158 0.000 2.286 129 A HA 0.675 4.993 4.320 -0.005 0.000 0.286 129 A C 0.374 177.854 177.584 -0.173 0.000 1.097 129 A CA -0.122 51.812 52.037 -0.171 0.000 0.821 129 A CB 0.332 19.193 19.000 -0.232 0.000 1.076 129 A HN 1.096 nan 8.150 nan 0.000 0.490 133 G N 0.247 109.007 108.800 -0.067 0.000 2.253 133 G HA2 -0.129 3.828 3.960 -0.005 0.000 0.251 133 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.251 133 G C 0.588 175.450 174.900 -0.064 0.000 0.998 133 G CA 0.848 45.913 45.100 -0.059 0.000 0.621 133 G HN 1.786 nan 8.290 nan 0.000 0.524 134 T N 1.538 116.043 114.554 -0.081 0.000 2.902 134 T HA 0.416 4.763 4.350 -0.005 0.000 0.301 134 T C 0.363 175.019 174.700 -0.074 0.000 1.012 134 T CA 0.521 62.573 62.100 -0.080 0.000 1.151 134 T CB 1.396 70.199 68.868 -0.108 0.000 0.946 134 T HN 0.420 nan 8.240 nan 0.000 0.542 135 Q N 1.737 121.509 119.800 -0.048 0.000 2.286 135 Q HA 0.421 4.758 4.340 -0.005 0.000 0.257 135 Q C -0.938 175.047 176.000 -0.025 0.000 0.941 135 Q CA -0.072 55.714 55.803 -0.028 0.000 0.912 135 Q CB 0.373 29.109 28.738 -0.002 0.000 1.192 135 Q HN 0.812 nan 8.270 nan 0.000 0.410 136 c N 2.485 121.073 118.600 -0.020 0.000 3.044 136 c HA 0.692 5.259 4.570 -0.005 0.000 0.315 136 c C -1.142 172.960 174.090 0.020 0.000 1.320 136 c CA -1.058 55.263 56.329 -0.013 0.000 1.582 136 c CB 1.244 43.727 42.510 -0.045 0.000 2.039 136 c HN 0.830 nan 8.230 nan 0.000 0.466 137 L N 2.033 123.275 121.223 0.033 0.000 2.313 137 L HA 0.753 5.090 4.340 -0.005 0.000 0.283 137 L C -0.910 175.982 176.870 0.036 0.000 1.013 137 L CA -0.025 54.848 54.840 0.055 0.000 0.816 137 L CB 0.529 42.641 42.059 0.088 0.000 1.236 137 L HN 0.592 nan 8.230 nan 0.000 0.419 138 I N 4.074 124.650 120.570 0.010 0.000 2.474 138 I HA 0.648 4.815 4.170 -0.005 0.000 0.294 138 I C -0.349 175.743 176.117 -0.042 0.000 1.005 138 I CA -0.346 60.956 61.300 0.003 0.000 1.113 138 I CB 2.057 40.063 38.000 0.009 0.000 1.289 138 I HN 0.734 nan 8.210 nan 0.000 0.436 139 S N 3.127 118.794 115.700 -0.055 0.000 2.588 139 S HA 1.013 5.480 4.470 -0.005 0.000 0.275 139 S C -0.521 173.963 174.600 -0.192 0.000 1.130 139 S CA -0.732 57.359 58.200 -0.181 0.000 0.855 139 S CB 2.480 65.531 63.200 -0.248 0.000 1.116 139 S HN 1.141 nan 8.310 nan 0.000 0.472 140 G N -0.344 108.246 108.800 -0.350 0.000 2.313 140 G HA2 0.382 4.340 3.960 -0.005 0.000 0.296 140 G HA3 0.382 4.340 3.960 -0.005 0.000 0.296 140 G C -1.483 173.188 174.900 -0.381 0.000 1.356 140 G CA -0.798 44.121 45.100 -0.301 0.000 0.833 140 G HN 0.640 nan 8.290 nan 0.000 0.552 141 W N 1.234 122.478 121.300 -0.094 0.000 3.067 141 W HA 0.402 5.061 4.660 -0.002 0.000 0.417 141 W C 1.054 177.597 176.519 0.039 0.000 1.029 141 W CA -0.130 57.121 57.345 -0.157 0.000 1.992 141 W CB 0.871 29.997 29.460 -0.556 0.000 1.122 141 W HN 0.815 nan 8.180 nan 0.000 0.681 142 G N 1.175 110.149 108.800 0.291 0.000 2.653 142 G HA2 -0.070 3.887 3.960 -0.005 0.000 0.265 142 G HA3 -0.070 3.887 3.960 -0.005 0.000 0.265 142 G C 0.086 175.181 174.900 0.324 0.000 1.237 142 G CA -0.400 44.918 45.100 0.364 0.000 0.946 142 G HN -0.049 nan 8.290 nan 0.000 0.522 143 N N -0.752 118.119 118.700 0.285 0.000 2.356 143 N HA -0.023 4.714 4.740 -0.005 0.000 0.252 143 N C 1.456 176.972 175.510 0.009 0.000 1.241 143 N CA 0.829 53.871 53.050 -0.013 0.000 0.861 143 N CB 0.860 39.298 38.487 -0.083 0.000 1.075 143 N HN 0.480 nan 8.380 nan 0.000 0.461 144 T N -0.567 113.965 114.554 -0.038 0.000 3.105 144 T HA 0.237 4.584 4.350 -0.005 0.000 0.253 144 T C 0.142 174.827 174.700 -0.024 0.000 1.047 144 T CA 0.038 62.131 62.100 -0.012 0.000 0.944 144 T CB 0.012 68.878 68.868 -0.004 0.000 1.016 144 T HN 0.343 nan 8.240 nan 0.000 0.544 145 K N 1.551 121.923 120.400 -0.045 0.000 2.376 145 K HA 0.398 4.715 4.320 -0.005 0.000 0.257 145 K C 0.704 177.291 176.600 -0.021 0.000 0.939 145 K CA -0.289 55.977 56.287 -0.035 0.000 0.809 145 K CB 2.016 34.485 32.500 -0.051 0.000 1.121 145 K HN 0.157 nan 8.250 nan 0.000 0.425 146 S N 0.370 116.067 115.700 -0.004 0.000 2.447 146 S HA -0.066 4.401 4.470 -0.005 0.000 0.233 146 S C 0.878 175.481 174.600 0.005 0.000 1.006 146 S CA 0.370 58.575 58.200 0.008 0.000 0.957 146 S CB 0.120 63.329 63.200 0.015 0.000 0.773 146 S HN 0.367 nan 8.310 nan 0.000 0.507 147 S N 0.192 115.888 115.700 -0.005 0.000 2.746 147 S HA 0.632 5.099 4.470 -0.005 0.000 0.273 147 S C -0.067 174.522 174.600 -0.018 0.000 1.172 147 S CA 0.155 58.352 58.200 -0.006 0.000 1.116 147 S CB 0.408 63.608 63.200 -0.001 0.000 1.057 147 S HN 1.284 nan 8.310 nan 0.000 0.483 148 G N 2.623 111.409 108.800 -0.023 0.000 2.422 148 G HA2 0.024 3.981 3.960 -0.005 0.000 0.607 148 G HA3 0.024 3.981 3.960 -0.005 0.000 0.607 148 G C -0.899 173.955 174.900 -0.077 0.000 1.270 148 G CA -0.476 44.602 45.100 -0.037 0.000 0.992 148 G HN 0.776 nan 8.290 nan 0.000 0.499 149 T N 0.337 114.828 114.554 -0.105 0.000 2.840 149 T HA 0.692 5.039 4.350 -0.005 0.000 0.287 149 T C -0.440 174.105 174.700 -0.258 0.000 0.991 149 T CA 0.310 62.275 62.100 -0.225 0.000 0.964 149 T CB 1.489 70.250 68.868 -0.178 0.000 0.954 149 T HN 1.469 nan 8.240 nan 0.000 0.438 150 S N 3.197 118.667 115.700 -0.383 0.000 2.609 150 S HA 0.458 4.925 4.470 -0.005 0.000 0.250 150 S C -1.515 172.932 174.600 -0.256 0.000 1.112 150 S CA -0.618 57.442 58.200 -0.234 0.000 1.102 150 S CB 0.114 63.253 63.200 -0.103 0.000 1.124 150 S HN 0.514 nan 8.310 nan 0.000 0.460 151 Y N 4.682 125.021 120.300 0.064 0.000 2.316 151 Y HA 0.478 5.025 4.550 -0.005 0.000 0.331 151 Y C -1.417 174.530 175.900 0.079 0.000 1.083 151 Y CA -1.688 56.463 58.100 0.084 0.000 1.206 151 Y CB 0.528 39.047 38.460 0.098 0.000 1.195 151 Y HN 0.475 nan 8.280 nan 0.000 0.497 152 P HA 0.180 nan 4.420 nan 0.000 0.278 152 P C -0.382 177.043 177.300 0.208 0.000 1.258 152 P CA -0.315 62.892 63.100 0.179 0.000 0.811 152 P CB 1.790 33.571 31.700 0.134 0.000 1.063 153 D N -0.634 119.863 120.400 0.160 0.000 2.216 153 D HA 0.011 4.648 4.640 -0.005 0.000 0.208 153 D C 0.817 177.261 176.300 0.239 0.000 0.960 153 D CA 0.961 55.048 54.000 0.145 0.000 0.861 153 D CB 0.191 41.048 40.800 0.094 0.000 0.985 153 D HN 0.274 nan 8.370 nan 0.000 0.493 154 V N -0.392 119.654 119.914 0.221 0.000 2.966 154 V HA 0.418 4.535 4.120 -0.005 0.000 0.317 154 V C 0.053 176.193 176.094 0.077 0.000 1.070 154 V CA -1.245 61.191 62.300 0.227 0.000 1.008 154 V CB 1.766 33.649 31.823 0.100 0.000 1.070 154 V HN -0.120 nan 8.190 nan 0.000 0.457 155 L N 3.288 124.427 121.223 -0.139 0.000 2.455 155 L HA 0.379 4.716 4.340 -0.005 0.000 0.272 155 L C 0.225 176.824 176.870 -0.452 0.000 1.174 155 L CA 0.660 55.058 54.840 -0.737 0.000 0.869 155 L CB -0.205 41.396 42.059 -0.762 0.000 1.130 155 L HN 0.746 nan 8.230 nan 0.000 0.474 156 K N 4.132 124.249 120.400 -0.472 0.000 2.156 156 K HA 0.511 4.828 4.320 -0.005 0.000 0.250 156 K C -0.966 175.374 176.600 -0.433 0.000 0.955 156 K CA -0.431 55.641 56.287 -0.358 0.000 0.855 156 K CB 1.660 34.024 32.500 -0.227 0.000 1.101 156 K HN 0.609 nan 8.250 nan 0.000 0.434 157 c N 1.629 119.865 118.600 -0.608 0.000 2.667 157 c HA 0.711 5.278 4.570 -0.005 0.000 0.323 157 c C -1.013 172.711 174.090 -0.610 0.000 1.214 157 c CA -0.776 55.149 56.329 -0.672 0.000 1.721 157 c CB 1.336 43.294 42.510 -0.921 0.000 2.275 157 c HN 0.749 nan 8.230 nan 0.000 0.491 158 L N 2.443 123.530 121.223 -0.226 0.000 2.543 158 L HA 0.502 4.839 4.340 -0.005 0.000 0.265 158 L C -1.109 175.839 176.870 0.131 0.000 0.945 158 L CA -0.204 54.653 54.840 0.027 0.000 0.869 158 L CB 1.199 43.288 42.059 0.050 0.000 1.294 158 L HN 0.647 nan 8.230 nan 0.000 0.405 159 K N 3.851 124.392 120.400 0.235 0.000 2.183 159 K HA 0.894 5.211 4.320 -0.005 0.000 0.274 159 K C -0.878 175.861 176.600 0.231 0.000 1.009 159 K CA -0.304 56.099 56.287 0.193 0.000 0.888 159 K CB 1.677 34.290 32.500 0.188 0.000 1.078 159 K HN 0.732 nan 8.250 nan 0.000 0.459 160 A N 4.095 126.985 122.820 0.117 0.000 2.549 160 A HA 0.627 4.944 4.320 -0.005 0.000 0.297 160 A C -2.810 174.715 177.584 -0.099 0.000 1.061 160 A CA -1.525 50.519 52.037 0.011 0.000 0.690 160 A CB 1.568 20.585 19.000 0.028 0.000 1.287 160 A HN 0.462 nan 8.150 nan 0.000 0.402 161 P HA 0.549 nan 4.420 nan 0.000 0.287 161 P C -0.694 176.533 177.300 -0.121 0.000 1.270 161 P CA -0.442 62.567 63.100 -0.152 0.000 0.844 161 P CB 1.114 32.712 31.700 -0.169 0.000 1.068 162 I N 2.050 122.565 120.570 -0.091 0.000 2.496 162 I HA 0.127 4.294 4.170 -0.005 0.000 0.285 162 I C 0.884 176.982 176.117 -0.032 0.000 1.080 162 I CA -0.372 60.899 61.300 -0.049 0.000 1.404 162 I CB 0.194 38.075 38.000 -0.198 0.000 1.403 162 I HN 0.105 nan 8.210 nan 0.000 0.539 163 L N 5.001 126.245 121.223 0.035 0.000 2.416 163 L HA 0.348 4.685 4.340 -0.005 0.000 0.262 163 L C 0.705 177.592 176.870 0.028 0.000 1.093 163 L CA -0.681 54.170 54.840 0.019 0.000 0.801 163 L CB 1.149 43.230 42.059 0.037 0.000 1.191 163 L HN 0.657 nan 8.230 nan 0.000 0.459 164 S N -1.101 114.607 115.700 0.015 0.000 2.579 164 S HA 0.031 4.498 4.470 -0.005 0.000 0.275 164 S C 0.497 175.122 174.600 0.041 0.000 1.345 164 S CA -0.715 57.495 58.200 0.016 0.000 1.031 164 S CB 0.969 64.173 63.200 0.008 0.000 0.892 164 S HN 0.567 nan 8.310 nan 0.000 0.529 165 D N 1.656 122.082 120.400 0.042 0.000 2.178 165 D HA -0.111 4.526 4.640 -0.005 0.000 0.201 165 D C 2.273 178.606 176.300 0.055 0.000 0.980 165 D CA 1.794 55.830 54.000 0.061 0.000 0.842 165 D CB -0.575 40.257 40.800 0.052 0.000 0.948 165 D HN 0.754 nan 8.370 nan 0.000 0.472 166 S N 0.073 115.795 115.700 0.037 0.000 2.368 166 S HA -0.095 4.372 4.470 -0.005 0.000 0.224 166 S C 2.176 176.795 174.600 0.032 0.000 1.029 166 S CA 1.071 59.291 58.200 0.032 0.000 0.988 166 S CB -0.301 62.912 63.200 0.021 0.000 0.838 166 S HN 0.021 nan 8.310 nan 0.000 0.462 167 S N 0.625 116.342 115.700 0.028 0.000 2.383 167 S HA -0.073 4.394 4.470 -0.005 0.000 0.227 167 S C 2.121 176.741 174.600 0.034 0.000 1.026 167 S CA 0.886 59.099 58.200 0.021 0.000 0.981 167 S CB -0.842 62.367 63.200 0.014 0.000 0.818 167 S HN 0.751 nan 8.310 nan 0.000 0.472 168 c N 2.175 120.815 118.600 0.066 0.000 2.453 168 c HA -0.001 4.566 4.570 -0.005 0.000 0.277 168 c C 2.459 176.630 174.090 0.135 0.000 1.262 168 c CA 0.910 57.307 56.329 0.113 0.000 1.718 168 c CB -1.027 41.562 42.510 0.131 0.000 2.031 168 c HN 0.523 nan 8.230 nan 0.000 0.480 169 K N 0.428 120.892 120.400 0.108 0.000 2.211 169 K HA -0.075 4.242 4.320 -0.005 0.000 0.203 169 K C 2.203 178.851 176.600 0.079 0.000 1.050 169 K CA 1.553 57.907 56.287 0.111 0.000 0.945 169 K CB -0.148 32.404 32.500 0.086 0.000 0.732 169 K HN 0.432 nan 8.250 nan 0.000 0.451 170 S N 0.629 116.353 115.700 0.040 0.000 2.406 170 S HA -0.060 4.407 4.470 -0.005 0.000 0.228 170 S C 2.000 176.577 174.600 -0.039 0.000 1.020 170 S CA 0.997 59.202 58.200 0.007 0.000 0.965 170 S CB 0.003 63.201 63.200 -0.003 0.000 0.798 170 S HN 0.417 nan 8.310 nan 0.000 0.488 171 A N -0.052 122.714 122.820 -0.089 0.000 1.968 171 A HA 0.097 4.414 4.320 -0.005 0.000 0.217 171 A C 0.478 177.786 177.584 -0.461 0.000 1.169 171 A CA 0.821 52.673 52.037 -0.309 0.000 0.638 171 A CB -0.253 18.495 19.000 -0.419 0.000 0.812 171 A HN 0.568 nan 8.150 nan 0.000 0.446 172 Y N 0.292 120.628 120.300 0.060 0.000 2.511 172 Y HA 0.267 4.814 4.550 -0.006 0.000 0.356 172 Y C -2.487 173.477 175.900 0.106 0.000 1.002 172 Y CA -2.641 55.527 58.100 0.114 0.000 1.127 172 Y CB 0.658 39.229 38.460 0.185 0.000 1.137 172 Y HN 0.157 nan 8.280 nan 0.000 0.652 173 P HA -0.029 nan 4.420 nan 0.000 0.262 173 P C 1.058 178.432 177.300 0.122 0.000 1.182 173 P CA 1.594 64.765 63.100 0.118 0.000 0.761 173 P CB 1.138 32.879 31.700 0.069 0.000 0.795 174 G N 3.187 112.047 108.800 0.100 0.000 2.175 174 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.265 174 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.265 174 G C 0.716 175.665 174.900 0.082 0.000 0.979 174 G CA 0.456 45.602 45.100 0.076 0.000 0.663 174 G HN 0.614 nan 8.290 nan 0.000 0.533 175 Q N -0.972 118.915 119.800 0.145 0.000 2.214 175 Q HA 0.335 4.672 4.340 -0.005 0.000 0.229 175 Q C 0.465 176.594 176.000 0.215 0.000 0.835 175 Q CA -0.175 55.714 55.803 0.143 0.000 0.953 175 Q CB 0.976 29.840 28.738 0.211 0.000 1.131 175 Q HN 0.495 nan 8.270 nan 0.000 0.501 176 I N 2.381 123.076 120.570 0.208 0.000 2.321 176 I HA 0.170 4.337 4.170 -0.005 0.000 0.291 176 I C 0.842 177.039 176.117 0.133 0.000 0.998 176 I CA -0.012 61.407 61.300 0.199 0.000 1.227 176 I CB 0.856 38.964 38.000 0.180 0.000 1.368 176 I HN 0.032 nan 8.210 nan 0.000 0.466 177 T N 1.434 116.063 114.554 0.126 0.000 2.884 177 T HA 0.257 4.604 4.350 -0.005 0.000 0.277 177 T C 1.208 175.962 174.700 0.089 0.000 0.976 177 T CA -0.221 61.930 62.100 0.085 0.000 0.956 177 T CB 1.194 70.101 68.868 0.065 0.000 1.113 177 T HN 0.559 nan 8.240 nan 0.000 0.554 178 S N -0.008 115.728 115.700 0.061 0.000 2.555 178 S HA -0.030 4.437 4.470 -0.005 0.000 0.230 178 S C 0.954 175.596 174.600 0.070 0.000 0.978 178 S CA 0.050 58.283 58.200 0.056 0.000 0.934 178 S CB -0.632 62.581 63.200 0.021 0.000 0.766 178 S HN 0.690 nan 8.310 nan 0.000 0.533 179 N N 1.053 119.808 118.700 0.091 0.000 2.251 179 N HA 0.369 5.106 4.740 -0.005 0.000 0.217 179 N C -0.398 175.238 175.510 0.209 0.000 1.124 179 N CA 0.252 53.388 53.050 0.143 0.000 0.843 179 N CB 0.254 38.842 38.487 0.168 0.000 1.024 179 N HN 0.552 nan 8.380 nan 0.000 0.501 180 M N 0.119 119.831 119.600 0.186 0.000 2.593 180 M HA 0.504 4.981 4.480 -0.005 0.000 0.290 180 M C -1.246 175.188 176.300 0.222 0.000 1.244 180 M CA -1.067 54.323 55.300 0.150 0.000 0.857 180 M CB 2.573 35.243 32.600 0.116 0.000 1.738 180 M HN -0.061 nan 8.290 nan 0.000 0.461 181 F N -1.272 118.731 119.950 0.088 0.000 2.645 181 F HA 0.858 5.382 4.527 -0.005 0.000 0.310 181 F C -1.549 174.308 175.800 0.096 0.000 1.102 181 F CA -1.226 56.819 58.000 0.076 0.000 0.952 181 F CB 0.848 39.887 39.000 0.066 0.000 1.326 181 F HN 0.546 nan 8.300 nan 0.000 0.456 182 c N 2.005 120.787 118.600 0.303 0.000 2.365 182 c HA 0.946 5.513 4.570 -0.005 0.000 0.349 182 c C 0.010 174.313 174.090 0.355 0.000 1.191 182 c CA -0.087 56.364 56.329 0.204 0.000 2.114 182 c CB 0.723 43.320 42.510 0.145 0.000 2.367 182 c HN 1.072 nan 8.230 nan 0.000 0.530 183 A N 2.040 125.047 122.820 0.312 0.000 2.476 183 A HA 0.634 4.951 4.320 -0.005 0.000 0.280 183 A C -1.528 176.126 177.584 0.116 0.000 1.081 183 A CA -0.369 51.774 52.037 0.175 0.000 0.753 183 A CB 0.274 19.300 19.000 0.043 0.000 1.248 183 A HN 0.771 nan 8.150 nan 0.000 0.424 184 Y N 2.862 123.198 120.300 0.060 0.000 2.350 184 Y HA 0.316 4.861 4.550 -0.009 0.000 0.340 184 Y C 1.328 177.247 175.900 0.031 0.000 1.006 184 Y CA -0.491 57.634 58.100 0.041 0.000 1.166 184 Y CB 1.112 39.594 38.460 0.037 0.000 1.168 184 Y HN 0.649 nan 8.280 nan 0.000 0.502 185 L N 2.225 123.522 121.223 0.124 0.000 2.265 185 L HA -0.164 4.173 4.340 -0.005 0.000 0.215 185 L C 2.214 179.131 176.870 0.078 0.000 1.117 185 L CA 1.083 55.967 54.840 0.073 0.000 0.782 185 L CB -0.153 41.928 42.059 0.036 0.000 0.914 185 L HN 0.729 nan 8.230 nan 0.000 0.441 186 E N 1.163 121.428 120.200 0.109 0.000 2.482 186 E HA -0.004 4.343 4.350 -0.005 0.000 0.196 186 E C 0.790 177.426 176.600 0.059 0.000 1.047 186 E CA 0.762 57.205 56.400 0.072 0.000 0.869 186 E CB -0.051 29.690 29.700 0.068 0.000 0.836 186 E HN 0.299 nan 8.360 nan 0.000 0.520 187 G N 1.852 110.703 108.800 0.086 0.000 3.405 187 G HA2 -0.220 3.738 3.960 -0.005 0.000 0.676 187 G HA3 -0.220 3.738 3.960 -0.005 0.000 0.676 187 G C -0.723 174.197 174.900 0.033 0.000 1.039 187 G CA -0.096 45.041 45.100 0.063 0.000 0.855 187 G HN 0.229 nan 8.290 nan 0.000 0.443 188 K N 0.426 120.827 120.400 0.002 0.000 7.076 188 K HA -0.008 4.310 4.320 -0.005 0.000 0.747 188 K C -0.525 176.171 176.600 0.161 0.000 2.505 188 K CA 1.369 57.671 56.287 0.026 0.000 1.814 188 K CB -0.216 32.191 32.500 -0.156 0.000 2.142 188 K HN 1.070 nan 8.250 nan 0.000 0.274 189 D N 0.036 120.516 120.400 0.134 0.000 2.710 189 D HA 0.289 4.926 4.640 -0.005 0.000 0.276 189 D C -0.994 175.384 176.300 0.131 0.000 1.267 189 D CA 0.146 54.240 54.000 0.157 0.000 0.772 189 D CB 1.359 42.233 40.800 0.123 0.000 1.299 189 D HN 0.328 nan 8.370 nan 0.000 0.421 190 S N -0.393 115.401 115.700 0.155 0.000 2.669 190 S HA 0.779 5.247 4.470 -0.005 0.000 0.270 190 S C 0.098 174.758 174.600 0.099 0.000 1.225 190 S CA -0.460 57.821 58.200 0.136 0.000 0.991 190 S CB 1.518 64.835 63.200 0.194 0.000 0.987 190 S HN 0.715 nan 8.310 nan 0.000 0.552 191 c N -0.370 118.295 118.600 0.109 0.000 3.293 191 c HA 0.519 5.086 4.570 -0.005 0.000 0.362 191 c C -1.360 172.824 174.090 0.158 0.000 1.539 191 c CA -0.504 55.891 56.329 0.109 0.000 1.201 191 c CB 0.727 43.293 42.510 0.092 0.000 1.770 191 c HN 0.997 nan 8.230 nan 0.000 0.440 192 Q N 0.702 120.606 119.800 0.174 0.000 2.269 192 Q HA 0.408 4.745 4.340 -0.005 0.000 0.300 192 Q C 0.980 177.178 176.000 0.329 0.000 1.070 192 Q CA 2.221 58.166 55.803 0.237 0.000 0.957 192 Q CB 0.128 29.012 28.738 0.242 0.000 1.131 192 Q HN 1.548 nan 8.270 nan 0.000 0.377 193 G N 2.657 111.637 108.800 0.300 0.000 2.232 193 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.226 193 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.226 193 G C 0.524 175.645 174.900 0.367 0.000 0.996 193 G CA 0.137 45.444 45.100 0.344 0.000 0.626 193 G HN 0.618 nan 8.290 nan 0.000 0.509 194 D N 0.935 121.498 120.400 0.273 0.000 2.346 194 D HA 0.212 4.849 4.640 -0.005 0.000 0.206 194 D C 1.417 177.828 176.300 0.185 0.000 1.001 194 D CA 0.682 54.816 54.000 0.224 0.000 0.871 194 D CB 0.109 41.012 40.800 0.171 0.000 0.943 194 D HN 0.330 nan 8.370 nan 0.000 0.518 195 S N -0.549 115.261 115.700 0.184 0.000 2.599 195 S HA 0.235 4.702 4.470 -0.005 0.000 0.303 195 S C 1.552 176.184 174.600 0.054 0.000 1.267 195 S CA 1.035 59.332 58.200 0.161 0.000 1.055 195 S CB 0.689 64.060 63.200 0.285 0.000 0.790 195 S HN 0.501 nan 8.310 nan 0.000 0.500 196 G N 2.324 111.140 108.800 0.026 0.000 2.253 196 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.251 196 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.251 196 G C 0.472 175.409 174.900 0.063 0.000 0.998 196 G CA 0.085 45.180 45.100 -0.008 0.000 0.621 196 G HN 1.155 nan 8.290 nan 0.000 0.524 197 G N 1.086 109.950 108.800 0.106 0.000 2.667 197 G HA2 0.542 4.499 3.960 -0.005 0.000 0.250 197 G HA3 0.542 4.499 3.960 -0.005 0.000 0.250 197 G C -1.749 173.237 174.900 0.144 0.000 1.212 197 G CA -0.040 45.138 45.100 0.130 0.000 0.874 197 G HN 0.405 nan 8.290 nan 0.000 0.561 198 P HA 0.308 nan 4.420 nan 0.000 0.282 198 P C -0.805 176.565 177.300 0.117 0.000 1.249 198 P CA -0.364 62.832 63.100 0.160 0.000 0.806 198 P CB 1.807 33.672 31.700 0.275 0.000 0.984 199 V N 3.943 123.903 119.914 0.078 0.000 2.380 199 V HA 0.205 4.322 4.120 -0.005 0.000 0.286 199 V C 0.177 176.284 176.094 0.023 0.000 1.015 199 V CA -0.643 61.667 62.300 0.016 0.000 0.834 199 V CB 1.768 33.567 31.823 -0.040 0.000 1.009 199 V HN 0.280 nan 8.190 nan 0.000 0.428 200 V N 4.113 124.034 119.914 0.012 0.000 2.417 200 V HA 0.505 4.622 4.120 -0.005 0.000 0.291 200 V C -0.231 175.849 176.094 -0.023 0.000 1.024 200 V CA -0.320 61.960 62.300 -0.033 0.000 0.861 200 V CB 1.715 33.498 31.823 -0.067 0.000 0.985 200 V HN 0.972 nan 8.190 nan 0.000 0.436 201 c N 2.671 121.244 118.600 -0.045 0.000 2.397 201 c HA 0.558 5.126 4.570 -0.005 0.000 0.325 201 c C 0.809 174.872 174.090 -0.045 0.000 1.201 201 c CA -0.837 55.465 56.329 -0.045 0.000 1.377 201 c CB 0.502 42.967 42.510 -0.075 0.000 2.038 201 c HN 1.019 nan 8.230 nan 0.000 0.457 202 S N 1.179 116.862 115.700 -0.028 0.000 3.641 202 S HA -0.116 4.351 4.470 -0.005 0.000 0.346 202 S C 1.232 175.816 174.600 -0.028 0.000 1.074 202 S CA 1.620 59.805 58.200 -0.025 0.000 1.026 202 S CB -1.553 61.628 63.200 -0.032 0.000 0.908 202 S HN 2.528 nan 8.310 nan 0.000 0.479 203 G N -0.699 108.083 108.800 -0.029 0.000 2.168 203 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.263 203 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.263 203 G C 0.047 174.898 174.900 -0.082 0.000 0.977 203 G CA 0.986 46.059 45.100 -0.045 0.000 0.659 203 G HN 0.594 nan 8.290 nan 0.000 0.533 210 Q N 2.247 122.067 119.800 0.033 0.000 2.391 210 Q HA 0.497 4.835 4.340 -0.005 0.000 0.211 210 Q C 0.620 176.782 176.000 0.271 0.000 0.908 210 Q CA 0.854 56.702 55.803 0.076 0.000 0.920 210 Q CB 1.680 30.387 28.738 -0.052 0.000 1.056 210 Q HN 0.766 nan 8.270 nan 0.000 0.523 211 G N 0.107 109.075 108.800 0.280 0.000 2.694 211 G HA2 0.680 4.637 3.960 -0.005 0.000 0.290 211 G HA3 0.680 4.637 3.960 -0.005 0.000 0.290 211 G C -1.364 173.655 174.900 0.199 0.000 1.386 211 G CA -0.583 44.724 45.100 0.346 0.000 0.872 211 G HN 0.019 nan 8.290 nan 0.000 0.475 212 I N 0.593 121.277 120.570 0.190 0.000 2.466 212 I HA 0.254 4.421 4.170 -0.005 0.000 0.289 212 I C -0.030 176.220 176.117 0.223 0.000 1.026 212 I CA -1.048 60.353 61.300 0.167 0.000 1.078 212 I CB 2.397 40.456 38.000 0.099 0.000 1.249 212 I HN 0.147 nan 8.210 nan 0.000 0.429 213 V N 5.138 125.205 119.914 0.254 0.000 2.509 213 V HA -0.034 4.083 4.120 -0.005 0.000 0.297 213 V C 0.830 176.966 176.094 0.069 0.000 1.014 213 V CA 0.830 63.240 62.300 0.184 0.000 1.127 213 V CB 0.710 32.653 31.823 0.200 0.000 0.925 213 V HN 0.983 nan 8.190 nan 0.000 0.480 214 S N 5.160 120.797 115.700 -0.104 0.000 3.142 214 S HA 0.358 4.825 4.470 -0.005 0.000 0.223 214 S C -0.018 174.669 174.600 0.145 0.000 0.939 214 S CA 0.011 58.292 58.200 0.136 0.000 0.826 214 S CB 0.541 63.832 63.200 0.151 0.000 0.823 214 S HN 0.869 nan 8.310 nan 0.000 0.612 215 W N 0.060 121.194 121.300 -0.277 0.000 2.961 215 W HA 0.668 5.327 4.660 -0.003 0.000 0.368 215 W C -0.448 175.890 176.519 -0.301 0.000 1.213 215 W CA -0.497 56.690 57.345 -0.262 0.000 1.173 215 W CB 0.345 29.648 29.460 -0.261 0.000 1.487 215 W HN 0.619 nan 8.180 nan 0.000 0.585 216 G N 0.142 108.948 108.800 0.009 0.000 2.356 216 G HA2 0.408 4.365 3.960 -0.005 0.000 0.294 216 G HA3 0.408 4.365 3.960 -0.005 0.000 0.294 216 G C -2.008 172.999 174.900 0.179 0.000 1.423 216 G CA -0.294 44.724 45.100 -0.136 0.000 0.806 216 G HN 0.651 nan 8.290 nan 0.000 0.527 220 c N 0.916 119.554 118.600 0.063 0.000 3.370 220 c HA 0.799 5.366 4.570 -0.005 0.000 0.190 220 c C -0.544 173.580 174.090 0.056 0.000 1.647 220 c CA -0.635 55.730 56.329 0.060 0.000 1.277 220 c CB -0.775 41.768 42.510 0.055 0.000 2.037 220 c HN 0.604 nan 8.230 nan 0.000 0.537 221 Q N 0.440 120.272 119.800 0.055 0.000 2.898 221 Q HA 0.119 4.456 4.340 -0.005 0.000 0.228 221 Q C -1.023 174.998 176.000 0.035 0.000 1.012 221 Q CA -0.323 55.504 55.803 0.041 0.000 0.972 221 Q CB 0.876 29.639 28.738 0.041 0.000 2.038 221 Q HN 0.635 nan 8.270 nan 0.000 0.497 222 K N 1.275 121.689 120.400 0.024 0.000 2.489 222 K HA 0.061 4.378 4.320 -0.005 0.000 0.278 222 K C 0.017 176.613 176.600 -0.006 0.000 1.000 222 K CA 1.113 57.410 56.287 0.017 0.000 1.012 222 K CB 0.039 32.546 32.500 0.012 0.000 0.903 222 K HN 0.692 nan 8.250 nan 0.000 0.485 223 N N 1.571 120.263 118.700 -0.013 0.000 2.753 223 N HA -0.170 4.567 4.740 -0.005 0.000 0.251 223 N C -1.214 174.216 175.510 -0.132 0.000 1.097 223 N CA 0.740 53.754 53.050 -0.060 0.000 0.786 223 N CB -0.316 38.132 38.487 -0.065 0.000 1.137 223 N HN 0.483 nan 8.380 nan 0.000 0.566 224 K N 0.090 120.444 120.400 -0.077 0.000 2.753 224 K HA 0.292 4.609 4.320 -0.005 0.000 0.185 224 K C -2.500 174.137 176.600 0.061 0.000 1.071 224 K CA -1.288 54.942 56.287 -0.094 0.000 0.999 224 K CB 1.362 33.862 32.500 -0.001 0.000 1.244 224 K HN 0.135 nan 8.250 nan 0.000 0.594 225 P HA 0.094 nan 4.420 nan 0.000 0.274 225 P C 0.408 177.765 177.300 0.095 0.000 1.256 225 P CA -0.211 62.959 63.100 0.117 0.000 0.795 225 P CB 0.875 32.634 31.700 0.100 0.000 1.038 226 G N -0.211 108.610 108.800 0.034 0.000 2.527 226 G HA2 0.414 4.371 3.960 -0.005 0.000 0.248 226 G HA3 0.414 4.371 3.960 -0.005 0.000 0.248 226 G C -0.594 173.990 174.900 -0.527 0.000 1.231 226 G CA -0.363 44.586 45.100 -0.251 0.000 0.838 226 G HN 0.347 nan 8.290 nan 0.000 0.570 227 V N 1.560 120.819 119.914 -1.091 0.000 2.513 227 V HA 0.511 4.628 4.120 -0.005 0.000 0.299 227 V C -0.978 174.358 176.094 -1.263 0.000 1.035 227 V CA -0.628 60.982 62.300 -1.149 0.000 0.889 227 V CB 1.096 31.814 31.823 -1.843 0.000 0.988 227 V HN 0.657 nan 8.190 nan 0.000 0.440 228 Y N 0.477 120.360 120.300 -0.695 0.000 2.499 228 Y HA 0.479 5.027 4.550 -0.003 0.000 0.347 228 Y C 0.715 176.321 175.900 -0.489 0.000 0.987 228 Y CA -0.918 56.795 58.100 -0.646 0.000 1.044 228 Y CB 1.916 39.770 38.460 -1.009 0.000 1.245 228 Y HN 0.517 nan 8.280 nan 0.000 0.461 229 T N 2.541 117.068 114.554 -0.046 0.000 2.853 229 T HA 0.044 4.391 4.350 -0.005 0.000 0.298 229 T C 0.036 174.868 174.700 0.220 0.000 0.978 229 T CA -0.380 61.773 62.100 0.089 0.000 1.152 229 T CB 0.104 69.012 68.868 0.067 0.000 0.914 229 T HN 0.386 nan 8.240 nan 0.000 0.539 230 K N 4.148 124.764 120.400 0.361 0.000 2.171 230 K HA 0.198 4.515 4.320 -0.005 0.000 0.274 230 K C 1.091 177.948 176.600 0.427 0.000 1.110 230 K CA -0.341 56.240 56.287 0.491 0.000 0.952 230 K CB -0.143 32.604 32.500 0.412 0.000 1.309 230 K HN 0.386 nan 8.250 nan 0.000 0.414 231 V N 3.334 123.480 119.914 0.386 0.000 2.453 231 V HA -0.371 3.746 4.120 -0.005 0.000 0.252 231 V C 2.331 178.588 176.094 0.271 0.000 1.068 231 V CA 1.970 64.483 62.300 0.354 0.000 1.070 231 V CB -1.060 30.901 31.823 0.231 0.000 0.664 231 V HN 1.011 nan 8.190 nan 0.000 0.461 232 c N 0.329 119.024 118.600 0.158 0.000 2.409 232 c HA -0.088 4.479 4.570 -0.005 0.000 0.284 232 c C 2.215 176.320 174.090 0.026 0.000 1.354 232 c CA 0.690 57.063 56.329 0.073 0.000 1.787 232 c CB -1.698 40.825 42.510 0.022 0.000 1.900 232 c HN 0.575 nan 8.230 nan 0.000 0.520 233 N N -0.084 118.595 118.700 -0.035 0.000 2.467 233 N HA 0.065 4.802 4.740 -0.005 0.000 0.184 233 N C 0.679 175.927 175.510 -0.436 0.000 1.106 233 N CA 0.890 53.775 53.050 -0.276 0.000 0.892 233 N CB -0.334 37.871 38.487 -0.470 0.000 0.969 233 N HN 0.766 nan 8.380 nan 0.000 0.454 234 Y N -1.210 119.160 120.300 0.117 0.000 2.481 234 Y HA 0.257 4.803 4.550 -0.006 0.000 0.247 234 Y C 1.807 177.844 175.900 0.229 0.000 1.151 234 Y CA -0.285 57.939 58.100 0.206 0.000 1.238 234 Y CB 0.179 38.782 38.460 0.237 0.000 1.179 234 Y HN -0.211 nan 8.280 nan 0.000 0.524 235 V N -0.701 119.348 119.914 0.225 0.000 2.324 235 V HA -0.334 3.783 4.120 -0.005 0.000 0.250 235 V C 2.204 178.372 176.094 0.124 0.000 1.060 235 V CA 2.478 64.867 62.300 0.149 0.000 1.042 235 V CB -0.697 31.173 31.823 0.079 0.000 0.650 235 V HN 0.367 nan 8.190 nan 0.000 0.450 236 S N -1.690 114.087 115.700 0.128 0.000 2.368 236 S HA -0.246 4.221 4.470 -0.005 0.000 0.225 236 S C 1.498 176.179 174.600 0.134 0.000 1.030 236 S CA 1.818 60.079 58.200 0.101 0.000 0.999 236 S CB -0.434 62.822 63.200 0.094 0.000 0.844 236 S HN 0.792 nan 8.310 nan 0.000 0.459 237 W N 2.163 123.503 121.300 0.067 0.000 2.358 237 W HA -0.038 4.619 4.660 -0.006 0.000 0.303 237 W C 1.663 178.195 176.519 0.021 0.000 1.208 237 W CA 0.955 58.347 57.345 0.078 0.000 1.274 237 W CB -0.509 29.082 29.460 0.218 0.000 1.138 237 W HN 0.197 nan 8.180 nan 0.000 0.515 238 I N 0.906 121.499 120.570 0.038 0.000 2.127 238 I HA -0.369 3.798 4.170 -0.005 0.000 0.241 238 I C 2.451 178.341 176.117 -0.380 0.000 1.075 238 I CA 1.867 63.008 61.300 -0.266 0.000 1.334 238 I CB -0.623 37.370 38.000 -0.013 0.000 1.040 238 I HN -0.069 nan 8.210 nan 0.000 0.405 239 K N 0.313 120.587 120.400 -0.209 0.000 2.057 239 K HA -0.221 4.097 4.320 -0.005 0.000 0.207 239 K C 2.174 178.622 176.600 -0.254 0.000 1.049 239 K CA 1.457 57.615 56.287 -0.214 0.000 0.931 239 K CB -0.206 32.227 32.500 -0.111 0.000 0.714 239 K HN 0.410 nan 8.250 nan 0.000 0.440 240 Q N -0.103 119.559 119.800 -0.230 0.000 2.119 240 Q HA -0.107 4.230 4.340 -0.005 0.000 0.201 240 Q C 2.056 177.868 176.000 -0.315 0.000 0.972 240 Q CA 1.633 57.308 55.803 -0.214 0.000 0.847 240 Q CB -0.068 28.587 28.738 -0.137 0.000 0.903 240 Q HN 0.304 nan 8.270 nan 0.000 0.433 241 T N 1.267 115.505 114.554 -0.527 0.000 2.737 241 T HA -0.082 4.265 4.350 -0.005 0.000 0.265 241 T C 1.875 176.248 174.700 -0.545 0.000 1.038 241 T CA 0.855 62.595 62.100 -0.599 0.000 1.144 241 T CB -0.130 68.130 68.868 -1.012 0.000 0.866 241 T HN 0.198 nan 8.240 nan 0.000 0.434 242 I N 1.347 121.487 120.570 -0.716 0.000 2.226 242 I HA -0.176 3.991 4.170 -0.005 0.000 0.245 242 I C 2.905 178.809 176.117 -0.355 0.000 1.100 242 I CA 1.055 61.836 61.300 -0.865 0.000 1.374 242 I CB -0.464 36.932 38.000 -1.007 0.000 1.057 242 I HN 0.200 nan 8.210 nan 0.000 0.413 243 A N 0.524 123.186 122.820 -0.263 0.000 1.972 243 A HA -0.178 4.139 4.320 -0.005 0.000 0.219 243 A C 2.254 179.794 177.584 -0.073 0.000 1.169 243 A CA 1.996 53.956 52.037 -0.130 0.000 0.635 243 A CB -0.549 18.381 19.000 -0.116 0.000 0.810 243 A HN 0.533 nan 8.150 nan 0.000 0.446 244 S N -1.063 114.582 115.700 -0.091 0.000 2.577 244 S HA 0.216 4.683 4.470 -0.005 0.000 0.219 244 S C 0.425 175.031 174.600 0.011 0.000 0.962 244 S CA -0.619 57.557 58.200 -0.039 0.000 0.921 244 S CB -0.108 63.059 63.200 -0.054 0.000 0.789 244 S HN 0.500 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.738 118.700 0.063 0.000 1.763 245 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 245 N CA 0.000 53.158 53.050 0.180 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