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 1tng_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 0.000 176.106 176.117 -0.018 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 17 V N 4.398 124.317 119.914 0.010 0.000 2.427 17 V HA 0.279 nan 4.120 nan 0.000 0.286 17 V C 0.351 176.462 176.094 0.028 0.000 1.034 17 V CA -1.632 60.675 62.300 0.011 0.000 0.893 17 V CB 0.465 32.300 31.823 0.020 0.000 0.982 17 V HN 1.012 9.221 8.190 0.032 0.000 0.452 18 G N 6.712 115.523 108.800 0.017 0.000 2.221 18 G HA2 -0.419 nan 3.960 nan 0.000 0.265 18 G HA3 -0.419 nan 3.960 nan 0.000 0.265 18 G C -0.742 174.187 174.900 0.048 0.000 1.041 18 G CA 0.584 45.696 45.100 0.020 0.000 0.807 18 G HN 0.685 8.978 8.290 0.006 0.000 0.502 19 G N -0.280 108.549 108.800 0.048 0.000 2.702 19 G HA2 0.789 nan 3.960 nan 0.000 0.254 19 G HA3 0.789 nan 3.960 nan 0.000 0.254 19 G C -1.523 173.453 174.900 0.127 0.000 1.380 19 G CA -1.497 43.647 45.100 0.074 0.000 1.042 19 G HN -0.475 7.806 8.290 0.020 0.021 0.557 20 Y N -6.621 113.665 120.300 -0.024 0.000 2.581 20 Y HA 0.407 nan 4.550 nan 0.000 0.345 20 Y C -1.437 174.440 175.900 -0.038 0.000 1.036 20 Y CA -2.939 55.145 58.100 -0.026 0.000 1.042 20 Y CB 0.936 39.384 38.460 -0.021 0.000 1.289 20 Y HN 0.207 8.326 8.280 -0.270 0.000 0.471 21 T N 3.813 118.381 114.554 0.024 0.000 2.817 21 T HA -0.164 nan 4.350 nan 0.000 0.295 21 T C 0.389 175.042 174.700 -0.077 0.000 0.958 21 T CA 1.803 63.868 62.100 -0.058 0.000 1.157 21 T CB -0.731 68.144 68.868 0.012 0.000 0.898 21 T HN 0.181 8.499 8.240 0.130 0.000 0.536 22 c N 5.344 123.812 118.600 -0.219 0.000 2.413 22 c HA -0.111 nan 4.570 nan 0.000 0.276 22 c C 0.462 174.536 174.090 -0.028 0.000 1.248 22 c CA 0.031 56.249 56.329 -0.185 0.000 1.742 22 c CB -0.519 41.843 42.510 -0.247 0.000 2.017 22 c HN 0.545 8.623 8.230 -0.253 0.000 0.481 23 G N -2.025 106.755 108.800 -0.033 0.000 2.784 23 G HA2 -0.218 nan 3.960 nan 0.000 0.686 23 G HA3 -0.218 nan 3.960 nan 0.000 0.686 23 G C -1.734 173.153 174.900 -0.021 0.000 1.156 23 G CA -0.867 44.231 45.100 -0.003 0.000 0.757 23 G HN -0.338 7.894 8.290 -0.063 0.020 0.642 24 A N 4.487 127.307 122.820 -0.000 0.000 2.545 24 A HA -0.109 nan 4.320 nan 0.000 0.253 24 A C 0.130 177.712 177.584 -0.003 0.000 1.074 24 A CA 0.822 52.864 52.037 0.008 0.000 0.760 24 A CB -0.532 18.482 19.000 0.022 0.000 1.005 24 A HN 0.323 8.479 8.150 0.009 0.000 0.506 25 N N -0.467 118.227 118.700 -0.011 0.000 2.708 25 N HA -0.248 nan 4.740 nan 0.000 0.251 25 N C 0.547 176.031 175.510 -0.044 0.000 1.123 25 N CA 1.701 54.737 53.050 -0.023 0.000 0.739 25 N CB -1.614 36.872 38.487 -0.001 0.000 1.113 25 N HN 0.450 8.827 8.380 -0.005 0.000 0.561 26 T N -7.347 107.172 114.554 -0.058 0.000 3.088 26 T HA -0.057 nan 4.350 nan 0.000 0.259 26 T C 0.257 174.896 174.700 -0.102 0.000 1.122 26 T CA 1.572 63.642 62.100 -0.051 0.000 1.095 26 T CB 0.541 69.394 68.868 -0.025 0.000 0.930 26 T HN -0.263 7.890 8.240 -0.063 0.049 0.508 27 V N 3.154 122.942 119.914 -0.210 0.000 2.260 27 V HA 0.473 nan 4.120 nan 0.000 0.263 27 V C -1.404 174.354 176.094 -0.560 0.000 1.036 27 V CA -3.492 58.540 62.300 -0.446 0.000 0.874 27 V CB -0.668 30.864 31.823 -0.485 0.000 1.116 27 V HN 0.041 8.077 8.190 -0.191 0.039 0.454 28 P HA 0.020 nan 4.420 nan 0.000 0.233 28 P C 0.299 177.557 177.300 -0.070 0.000 1.167 28 P CA 1.725 64.746 63.100 -0.132 0.000 0.770 28 P CB -0.157 31.542 31.700 -0.002 0.000 0.837 29 Y N -4.510 115.811 120.300 0.034 0.000 2.511 29 Y HA 0.130 nan 4.550 nan 0.000 0.279 29 Y C -0.607 175.326 175.900 0.056 0.000 1.157 29 Y CA -2.619 55.508 58.100 0.045 0.000 1.300 29 Y CB -1.529 36.954 38.460 0.038 0.000 1.052 29 Y HN -0.441 7.388 8.280 -0.664 0.053 0.529 30 Q N 2.119 121.770 119.800 -0.249 0.000 2.271 30 Q HA -0.035 nan 4.340 nan 0.000 0.273 30 Q C -1.118 174.957 176.000 0.124 0.000 1.051 30 Q CA 0.656 56.416 55.803 -0.070 0.000 0.901 30 Q CB -0.048 28.529 28.738 -0.268 0.000 1.174 30 Q HN -0.476 7.416 8.270 -0.540 0.054 0.385 31 V N 1.062 121.093 119.914 0.195 0.000 2.881 31 V HA 0.849 nan 4.120 nan 0.000 0.316 31 V C -1.934 174.334 176.094 0.290 0.000 1.070 31 V CA -3.607 58.821 62.300 0.214 0.000 0.976 31 V CB 3.145 35.040 31.823 0.119 0.000 1.038 31 V HN 0.450 8.644 8.190 0.181 0.105 0.446 32 S N 0.448 116.226 115.700 0.130 0.000 2.454 32 S HA 0.652 nan 4.470 nan 0.000 0.306 32 S C -0.772 173.745 174.600 -0.138 0.000 1.100 32 S CA -1.895 56.313 58.200 0.013 0.000 1.087 32 S CB 1.454 64.444 63.200 -0.349 0.000 1.019 32 S HN 0.446 8.693 8.310 0.073 0.107 0.480 33 L N 5.980 127.013 121.223 -0.315 0.000 2.276 33 L HA 0.474 nan 4.340 nan 0.000 0.286 33 L C -1.860 174.599 176.870 -0.684 0.000 1.061 33 L CA -0.817 53.699 54.840 -0.540 0.000 0.807 33 L CB 0.288 41.851 42.059 -0.826 0.000 1.177 33 L HN 0.693 8.741 8.230 -0.303 0.000 0.429 38 G N -1.575 107.002 108.800 -0.372 0.000 2.213 38 G HA2 -0.199 nan 3.960 nan 0.000 0.236 38 G HA3 -0.199 nan 3.960 nan 0.000 0.236 38 G C -1.833 173.033 174.900 -0.057 0.000 0.991 38 G CA -0.116 44.877 45.100 -0.178 0.000 0.629 38 G HN -0.211 7.901 8.290 -0.296 0.000 0.517 39 Y N -7.290 112.992 120.300 -0.030 0.000 2.604 39 Y HA 0.252 nan 4.550 nan 0.000 0.331 39 Y C -2.239 173.678 175.900 0.029 0.000 1.158 39 Y CA -2.681 55.405 58.100 -0.022 0.000 1.056 39 Y CB 0.719 39.164 38.460 -0.025 0.000 1.330 39 Y HN -0.865 6.928 8.280 -0.782 0.017 0.457 40 H N 3.584 122.648 119.070 -0.009 0.000 3.046 40 H HA -0.137 nan 4.556 nan 0.000 0.303 40 H C -0.652 174.759 175.328 0.138 0.000 1.002 40 H CA 0.326 56.317 56.048 -0.096 0.000 1.460 40 H CB 0.027 29.680 29.762 -0.182 0.000 1.493 40 H HN 0.237 8.606 8.280 0.148 0.000 0.559 41 F N 3.028 122.656 119.950 -0.537 0.000 2.784 41 F HA 0.342 nan 4.527 nan 0.000 0.323 41 F C -1.608 173.947 175.800 -0.409 0.000 1.085 41 F CA -0.588 57.223 58.000 -0.315 0.000 1.196 41 F CB 1.065 40.023 39.000 -0.069 0.000 1.053 41 F HN 0.105 7.898 8.300 -0.845 0.000 0.578 42 c N -1.156 116.776 118.600 -1.112 0.000 3.302 42 c HA 0.307 nan 4.570 nan 0.000 0.347 42 c C -1.222 172.687 174.090 -0.302 0.000 1.218 42 c CA -0.091 55.915 56.329 -0.538 0.000 1.234 42 c CB 4.262 46.492 42.510 -0.467 0.000 1.551 42 c HN -0.767 6.524 8.230 -1.565 0.000 0.501 43 G N -0.177 108.652 108.800 0.048 0.000 2.537 43 G HA2 0.724 nan 3.960 nan 0.000 0.297 43 G HA3 0.724 nan 3.960 nan 0.000 0.297 43 G C -2.309 172.633 174.900 0.070 0.000 1.310 43 G CA -1.246 43.973 45.100 0.198 0.000 1.027 43 G HN 0.745 9.068 8.290 0.056 0.000 0.505 44 G N -3.962 104.910 108.800 0.120 0.000 2.495 44 G HA2 0.472 nan 3.960 nan 0.000 0.294 44 G HA3 0.472 nan 3.960 nan 0.000 0.294 44 G C -2.917 172.072 174.900 0.147 0.000 1.397 44 G CA 0.399 45.557 45.100 0.098 0.000 0.790 44 G HN -0.606 7.791 8.290 0.178 0.000 0.486 45 S N -0.498 115.293 115.700 0.152 0.000 2.594 45 S HA 0.671 nan 4.470 nan 0.000 0.296 45 S C -1.632 173.072 174.600 0.173 0.000 1.124 45 S CA -0.616 57.704 58.200 0.200 0.000 1.011 45 S CB 2.884 66.194 63.200 0.183 0.000 1.016 45 S HN 0.495 8.882 8.310 0.128 0.000 0.485 46 L N 6.608 127.948 121.223 0.195 0.000 2.433 46 L HA 0.250 nan 4.340 nan 0.000 0.275 46 L C -0.739 176.216 176.870 0.141 0.000 1.128 46 L CA 0.145 55.083 54.840 0.162 0.000 0.875 46 L CB 0.631 42.784 42.059 0.157 0.000 1.171 46 L HN 0.576 8.951 8.230 0.243 0.000 0.463 47 I N 2.910 123.558 120.570 0.130 0.000 4.035 47 I HA 0.225 nan 4.170 nan 0.000 0.321 47 I C -0.673 175.497 176.117 0.089 0.000 1.289 47 I CA 0.334 61.687 61.300 0.089 0.000 1.236 47 I CB 0.518 38.557 38.000 0.065 0.000 1.076 47 I HN 0.410 8.714 8.210 0.157 0.000 0.418 48 N N -0.869 117.911 118.700 0.133 0.000 3.364 48 N HA 0.095 nan 4.740 nan 0.000 0.294 48 N C -0.411 175.179 175.510 0.132 0.000 1.562 48 N CA -0.930 52.193 53.050 0.122 0.000 0.862 48 N CB 1.054 39.617 38.487 0.126 0.000 1.691 48 N HN -0.778 7.704 8.380 0.170 0.000 0.572 49 S N -3.724 112.041 115.700 0.109 0.000 2.555 49 S HA -0.298 nan 4.470 nan 0.000 0.230 49 S C 0.542 175.180 174.600 0.063 0.000 0.978 49 S CA 2.705 60.952 58.200 0.079 0.000 0.934 49 S CB -0.160 63.074 63.200 0.057 0.000 0.766 49 S HN 0.292 8.662 8.310 0.101 0.000 0.533 50 Q N 0.211 120.068 119.800 0.096 0.000 2.140 50 Q HA 0.227 nan 4.340 nan 0.000 0.227 50 Q C -1.904 173.975 176.000 -0.201 0.000 0.798 50 Q CA -0.070 55.704 55.803 -0.048 0.000 0.987 50 Q CB 2.593 31.302 28.738 -0.049 0.000 1.161 50 Q HN -0.119 8.512 8.270 0.186 -0.249 0.480 51 W N -2.496 118.808 121.300 0.007 0.000 2.883 51 W HA 0.454 nan 4.660 nan 0.000 0.335 51 W C -1.846 174.683 176.519 0.017 0.000 1.083 51 W CA -0.800 56.547 57.345 0.003 0.000 1.233 51 W CB 3.464 32.913 29.460 -0.019 0.000 1.412 51 W HN -0.429 8.075 8.180 0.290 -0.150 0.490 52 V N 3.188 123.260 119.914 0.263 0.000 2.628 52 V HA 0.748 nan 4.120 nan 0.000 0.306 52 V C -2.294 173.915 176.094 0.192 0.000 1.045 52 V CA -1.432 60.976 62.300 0.180 0.000 0.905 52 V CB 3.075 34.961 31.823 0.105 0.000 0.997 52 V HN 0.890 9.234 8.190 0.257 0.000 0.436 53 V N 7.174 127.180 119.914 0.154 0.000 2.513 53 V HA 0.889 nan 4.120 nan 0.000 0.299 53 V C -2.495 173.665 176.094 0.110 0.000 1.035 53 V CA -2.494 59.891 62.300 0.142 0.000 0.889 53 V CB 3.002 34.904 31.823 0.132 0.000 0.988 53 V HN 0.514 8.790 8.190 0.143 0.000 0.440 54 S N 6.646 122.400 115.700 0.089 0.000 2.903 54 S HA 0.498 nan 4.470 nan 0.000 0.314 54 S C -2.289 172.315 174.600 0.007 0.000 1.177 54 S CA -1.823 56.402 58.200 0.042 0.000 0.859 54 S CB 3.166 66.373 63.200 0.011 0.000 1.265 54 S HN 0.899 9.274 8.310 0.109 0.000 0.584 55 A N -0.048 122.737 122.820 -0.059 0.000 2.328 55 A HA 0.383 nan 4.320 nan 0.000 0.284 55 A C 0.484 177.963 177.584 -0.175 0.000 1.160 55 A CA -1.127 50.843 52.037 -0.112 0.000 0.818 55 A CB 0.559 19.435 19.000 -0.207 0.000 1.087 55 A HN 0.356 8.458 8.150 -0.081 0.000 0.504 56 A N 6.127 128.780 122.820 -0.277 0.000 2.024 56 A HA -0.264 nan 4.320 nan 0.000 0.220 56 A C 1.599 178.956 177.584 -0.378 0.000 1.164 56 A CA 2.939 54.690 52.037 -0.477 0.000 0.643 56 A CB -0.551 17.742 19.000 -1.179 0.000 0.806 56 A HN 0.700 8.716 8.150 -0.272 -0.030 0.451 57 H N -3.941 114.980 119.070 -0.249 0.000 2.546 57 H HA -0.063 nan 4.556 nan 0.000 0.277 57 H C 0.596 175.988 175.328 0.107 0.000 1.004 57 H CA 1.798 57.875 56.048 0.048 0.000 1.231 57 H CB -0.692 29.157 29.762 0.146 0.000 1.382 57 H HN 0.342 8.945 8.280 -0.098 -0.381 0.580 58 c N -0.748 117.741 118.600 -0.186 0.000 2.562 58 c HA -0.017 nan 4.570 nan 0.000 0.266 58 c C 0.202 174.375 174.090 0.139 0.000 1.382 58 c CA 0.446 56.773 56.329 -0.003 0.000 1.742 58 c CB -1.531 40.946 42.510 -0.056 0.000 1.812 58 c HN -0.158 7.723 8.230 -0.281 0.181 0.559 59 Y N 2.310 122.621 120.300 0.019 0.000 2.810 59 Y HA -0.327 nan 4.550 nan 0.000 0.332 59 Y C -1.447 174.453 175.900 -0.001 0.000 1.243 59 Y CA 1.571 59.686 58.100 0.025 0.000 1.537 59 Y CB 0.237 38.700 38.460 0.006 0.000 1.265 59 Y HN -0.522 7.680 8.280 0.159 0.174 0.572 60 K N 7.701 127.448 120.400 -1.088 0.000 2.568 60 K HA 0.203 nan 4.320 nan 0.000 0.273 60 K C -2.064 174.043 176.600 -0.822 0.000 0.951 60 K CA -1.246 54.502 56.287 -0.897 0.000 0.854 60 K CB 2.511 34.618 32.500 -0.656 0.000 1.424 60 K HN 0.013 7.676 8.250 -0.978 0.000 0.427 61 S N 0.740 116.131 115.700 -0.515 0.000 2.610 61 S HA 0.151 nan 4.470 nan 0.000 0.273 61 S C 0.620 175.103 174.600 -0.195 0.000 1.274 61 S CA 0.281 58.330 58.200 -0.253 0.000 1.023 61 S CB 0.314 63.446 63.200 -0.114 0.000 0.962 61 S HN 0.137 8.182 8.310 -0.441 0.000 0.523 62 G N 1.178 109.905 108.800 -0.122 0.000 2.225 62 G HA2 -0.181 nan 3.960 nan 0.000 0.264 62 G HA3 -0.181 nan 3.960 nan 0.000 0.264 62 G C -0.508 174.329 174.900 -0.106 0.000 1.060 62 G CA -0.140 44.896 45.100 -0.108 0.000 0.833 62 G HN 0.274 8.511 8.290 -0.088 0.000 0.498 63 I N 0.245 120.771 120.570 -0.074 0.000 2.416 63 I HA -0.106 nan 4.170 nan 0.000 0.288 63 I C -1.735 174.355 176.117 -0.046 0.000 1.051 63 I CA 0.014 61.303 61.300 -0.018 0.000 1.375 63 I CB 0.201 38.218 38.000 0.029 0.000 1.407 63 I HN -0.275 7.889 8.210 -0.076 0.000 0.516 64 Q N 7.647 127.406 119.800 -0.069 0.000 2.293 64 Q HA 0.599 nan 4.340 nan 0.000 0.261 64 Q C -1.688 174.245 176.000 -0.110 0.000 0.960 64 Q CA -1.408 54.340 55.803 -0.092 0.000 0.882 64 Q CB 2.967 31.625 28.738 -0.134 0.000 1.275 64 Q HN 0.416 8.645 8.270 -0.067 0.000 0.445 65 V N 7.455 127.328 119.914 -0.069 0.000 2.432 65 V HA 0.405 nan 4.120 nan 0.000 0.275 65 V C -1.388 174.699 176.094 -0.012 0.000 1.043 65 V CA -0.305 61.965 62.300 -0.050 0.000 0.925 65 V CB 0.283 32.096 31.823 -0.017 0.000 0.985 65 V HN 0.841 9.004 8.190 -0.045 0.000 0.466 66 R N 6.429 126.907 120.500 -0.037 0.000 2.288 66 R HA 0.774 nan 4.340 nan 0.000 0.326 66 R C -0.932 175.439 176.300 0.119 0.000 0.959 66 R CA -1.226 54.910 56.100 0.060 0.000 0.834 66 R CB 0.980 31.178 30.300 -0.170 0.000 1.157 66 R HN 0.829 9.050 8.270 -0.081 0.000 0.470 70 E N 0.127 120.437 120.200 0.182 0.000 2.283 70 E HA 0.112 nan 4.350 nan 0.000 0.278 70 E C -1.214 175.578 176.600 0.319 0.000 1.027 70 E CA 0.355 56.888 56.400 0.221 0.000 0.843 70 E CB 1.009 30.799 29.700 0.149 0.000 1.062 70 E HN -0.529 7.923 8.360 0.208 0.032 0.401 71 D N 3.443 123.991 120.400 0.245 0.000 3.137 71 D HA 0.142 nan 4.640 nan 0.000 0.236 71 D C -1.218 175.273 176.300 0.318 0.000 1.557 71 D CA 0.959 55.120 54.000 0.269 0.000 1.305 71 D CB 2.789 43.666 40.800 0.129 0.000 1.065 71 D HN 0.005 8.474 8.370 0.165 0.000 0.290 72 N N 0.906 119.707 118.700 0.167 0.000 2.405 72 N HA 0.112 nan 4.740 nan 0.000 0.260 72 N C 2.200 177.722 175.510 0.020 0.000 1.152 72 N CA 0.081 53.200 53.050 0.116 0.000 0.948 72 N CB 0.542 39.074 38.487 0.075 0.000 1.111 72 N HN -0.503 8.214 8.380 0.125 -0.262 0.485 73 I N 2.268 122.764 120.570 -0.122 0.000 3.001 73 I HA -0.253 nan 4.170 nan 0.000 0.268 73 I C -0.301 175.729 176.117 -0.145 0.000 1.267 73 I CA 2.053 63.181 61.300 -0.288 0.000 1.472 73 I CB -0.442 37.138 38.000 -0.701 0.000 1.089 73 I HN 0.209 8.360 8.210 -0.099 0.000 0.468 74 N N -2.841 115.820 118.700 -0.065 0.000 2.280 74 N HA 0.090 nan 4.740 nan 0.000 0.192 74 N C -0.828 174.687 175.510 0.007 0.000 1.109 74 N CA 0.361 53.396 53.050 -0.025 0.000 0.855 74 N CB 1.172 39.653 38.487 -0.009 0.000 0.974 74 N HN -0.004 8.342 8.380 -0.057 0.000 0.482 75 V N -0.571 119.355 119.914 0.021 0.000 2.709 75 V HA 0.106 nan 4.120 nan 0.000 0.308 75 V C -0.951 175.174 176.094 0.051 0.000 1.062 75 V CA -1.096 61.225 62.300 0.035 0.000 0.901 75 V CB 3.215 35.056 31.823 0.032 0.000 1.003 75 V HN -0.706 7.333 8.190 0.015 0.160 0.425 76 V N 6.016 125.961 119.914 0.052 0.000 2.405 76 V HA -0.051 nan 4.120 nan 0.000 0.264 76 V C -0.194 175.909 176.094 0.015 0.000 1.048 76 V CA 0.511 62.836 62.300 0.040 0.000 0.966 76 V CB -0.825 31.015 31.823 0.029 0.000 1.015 76 V HN 0.388 8.605 8.190 0.045 0.000 0.477 77 E N 7.993 128.199 120.200 0.011 0.000 2.490 77 E HA 0.148 nan 4.350 nan 0.000 0.209 77 E C 0.559 177.155 176.600 -0.008 0.000 0.971 77 E CA -0.089 56.316 56.400 0.008 0.000 0.988 77 E CB 0.949 30.664 29.700 0.024 0.000 1.029 77 E HN 0.417 9.304 8.360 0.013 -0.519 0.496 78 G N -0.952 107.830 108.800 -0.030 0.000 2.253 78 G HA2 -0.326 nan 3.960 nan 0.000 0.209 78 G HA3 -0.326 nan 3.960 nan 0.000 0.209 78 G C 0.051 174.920 174.900 -0.051 0.000 0.997 78 G CA 0.372 45.445 45.100 -0.044 0.000 0.640 78 G HN 0.116 8.651 8.290 -0.039 -0.269 0.496 79 N N -0.841 117.837 118.700 -0.036 0.000 2.230 79 N HA -0.023 nan 4.740 nan 0.000 0.202 79 N C -1.159 174.323 175.510 -0.047 0.000 1.119 79 N CA -0.230 52.800 53.050 -0.032 0.000 0.851 79 N CB 0.637 39.122 38.487 -0.003 0.000 0.990 79 N HN 0.217 8.584 8.380 -0.021 0.000 0.497 80 E N -1.147 118.994 120.200 -0.098 0.000 2.383 80 E HA 0.036 nan 4.350 nan 0.000 0.264 80 E C -1.045 175.407 176.600 -0.248 0.000 1.050 80 E CA 0.102 56.413 56.400 -0.148 0.000 0.896 80 E CB 0.406 29.934 29.700 -0.287 0.000 0.982 80 E HN -0.494 7.742 8.360 -0.109 0.059 0.424 81 Q N 3.031 122.754 119.800 -0.127 0.000 2.290 81 Q HA 0.318 nan 4.340 nan 0.000 0.269 81 Q C -1.434 174.637 176.000 0.118 0.000 1.016 81 Q CA -1.257 54.487 55.803 -0.097 0.000 0.754 81 Q CB 3.138 31.868 28.738 -0.013 0.000 1.247 81 Q HN 0.360 8.532 8.270 0.012 0.105 0.451 82 F N 3.145 123.079 119.950 -0.027 0.000 2.361 82 F HA 0.585 nan 4.527 nan 0.000 0.364 82 F C -0.333 175.445 175.800 -0.037 0.000 1.117 82 F CA -2.919 55.059 58.000 -0.037 0.000 1.071 82 F CB 0.171 39.146 39.000 -0.041 0.000 1.188 82 F HN 0.290 8.528 8.300 -0.102 0.000 0.464 83 I N 5.170 125.825 120.570 0.140 0.000 2.436 83 I HA 0.257 nan 4.170 nan 0.000 0.289 83 I C -1.179 174.943 176.117 0.009 0.000 1.010 83 I CA -1.288 60.043 61.300 0.052 0.000 1.098 83 I CB 3.469 41.481 38.000 0.020 0.000 1.266 83 I HN 0.822 9.115 8.210 0.138 0.000 0.434 84 S N 6.465 122.160 115.700 -0.008 0.000 2.592 84 S HA 0.246 nan 4.470 nan 0.000 0.271 84 S C -0.511 174.057 174.600 -0.053 0.000 1.326 84 S CA -0.883 57.297 58.200 -0.033 0.000 1.024 84 S CB 0.971 64.153 63.200 -0.031 0.000 0.921 84 S HN 0.436 8.746 8.310 -0.000 0.000 0.527 85 A N 3.257 126.042 122.820 -0.058 0.000 2.401 85 A HA 0.273 nan 4.320 nan 0.000 0.259 85 A C 0.550 178.088 177.584 -0.077 0.000 1.103 85 A CA -0.484 51.508 52.037 -0.076 0.000 0.789 85 A CB 0.325 19.293 19.000 -0.053 0.000 1.035 85 A HN 0.429 8.548 8.150 -0.051 0.000 0.491 86 S N 3.213 118.846 115.700 -0.112 0.000 2.483 86 S HA 0.041 nan 4.470 nan 0.000 0.221 86 S C 0.349 174.907 174.600 -0.069 0.000 1.030 86 S CA 0.808 58.954 58.200 -0.090 0.000 0.925 86 S CB 0.938 64.071 63.200 -0.111 0.000 0.795 86 S HN 0.772 8.986 8.310 -0.161 0.000 0.511 87 K N 0.534 120.880 120.400 -0.090 0.000 2.543 87 K HA 0.167 nan 4.320 nan 0.000 0.255 87 K C -2.186 174.423 176.600 0.014 0.000 0.934 87 K CA 0.112 56.382 56.287 -0.027 0.000 0.810 87 K CB 2.772 35.251 32.500 -0.036 0.000 1.315 87 K HN -0.802 7.360 8.250 -0.147 0.000 0.433 88 S N 3.517 119.280 115.700 0.105 0.000 2.500 88 S HA 0.776 nan 4.470 nan 0.000 0.301 88 S C -0.981 173.739 174.600 0.200 0.000 1.092 88 S CA -0.531 57.775 58.200 0.176 0.000 1.030 88 S CB 1.916 65.271 63.200 0.257 0.000 1.031 88 S HN 0.214 8.592 8.310 0.114 0.000 0.483 89 I N 6.047 126.759 120.570 0.236 0.000 2.448 89 I HA 0.144 nan 4.170 nan 0.000 0.281 89 I C -1.756 174.521 176.117 0.266 0.000 1.027 89 I CA -0.617 60.828 61.300 0.241 0.000 1.111 89 I CB 2.236 40.408 38.000 0.287 0.000 1.236 89 I HN 0.925 9.291 8.210 0.261 0.000 0.452 90 V N 7.168 127.163 119.914 0.134 0.000 2.649 90 V HA 0.047 nan 4.120 nan 0.000 0.292 90 V C -0.156 175.975 176.094 0.062 0.000 1.055 90 V CA -1.201 61.138 62.300 0.066 0.000 1.023 90 V CB 0.135 31.914 31.823 -0.073 0.000 0.992 90 V HN 0.309 8.539 8.190 0.067 0.000 0.480 91 H N 7.921 126.891 119.070 -0.165 0.000 3.140 91 H HA -0.073 nan 4.556 nan 0.000 0.316 91 H C 0.726 175.918 175.328 -0.227 0.000 0.986 91 H CA 0.623 56.365 56.048 -0.511 0.000 1.397 91 H CB 1.513 30.889 29.762 -0.644 0.000 1.377 91 H HN -0.056 8.210 8.280 -0.023 0.000 0.585 92 P HA -0.075 nan 4.420 nan 0.000 0.222 92 P C -0.343 176.925 177.300 -0.054 0.000 1.147 92 P CA 1.629 64.591 63.100 -0.230 0.000 0.790 92 P CB 0.243 31.811 31.700 -0.219 0.000 0.780 93 S N -2.048 113.722 115.700 0.116 0.000 2.574 93 S HA 0.034 nan 4.470 nan 0.000 0.242 93 S C -1.117 173.589 174.600 0.176 0.000 0.982 93 S CA -0.396 57.906 58.200 0.170 0.000 0.977 93 S CB 0.553 63.857 63.200 0.173 0.000 0.814 93 S HN -0.597 7.762 8.310 0.100 0.011 0.464 94 Y N 4.434 124.769 120.300 0.058 0.000 2.729 94 Y HA -0.322 nan 4.550 nan 0.000 0.331 94 Y C -1.390 174.496 175.900 -0.022 0.000 1.208 94 Y CA 0.990 59.086 58.100 -0.006 0.000 1.521 94 Y CB 0.182 38.635 38.460 -0.011 0.000 1.233 94 Y HN -0.684 7.693 8.280 0.272 0.066 0.539 95 N N 8.421 126.831 118.700 -0.483 0.000 2.511 95 N HA 0.214 nan 4.740 nan 0.000 0.249 95 N C 0.047 175.053 175.510 -0.841 0.000 0.971 95 N CA -1.352 51.361 53.050 -0.562 0.000 0.938 95 N CB 1.126 39.451 38.487 -0.271 0.000 1.131 95 N HN 0.175 8.416 8.380 -0.232 0.000 0.505 96 S N 5.987 121.134 115.700 -0.922 0.000 2.474 96 S HA -0.100 nan 4.470 nan 0.000 0.235 96 S C 0.927 175.329 174.600 -0.329 0.000 0.997 96 S CA 2.335 60.157 58.200 -0.630 0.000 0.949 96 S CB -0.076 62.941 63.200 -0.305 0.000 0.766 96 S HN 0.563 8.409 8.310 -0.774 0.000 0.517 97 N N 1.723 120.244 118.700 -0.300 0.000 2.173 97 N HA -0.012 nan 4.740 nan 0.000 0.184 97 N C 1.375 176.716 175.510 -0.282 0.000 1.025 97 N CA 1.996 54.904 53.050 -0.237 0.000 0.852 97 N CB 0.223 38.600 38.487 -0.183 0.000 0.998 97 N HN 0.061 8.444 8.380 -0.322 -0.196 0.427 98 T N -4.678 109.706 114.554 -0.283 0.000 3.065 98 T HA 0.085 nan 4.350 nan 0.000 0.252 98 T C 0.696 175.169 174.700 -0.378 0.000 1.099 98 T CA -0.407 61.509 62.100 -0.306 0.000 1.063 98 T CB 0.939 69.690 68.868 -0.195 0.000 0.948 98 T HN -0.546 7.793 8.240 -0.269 -0.260 0.506 99 L N -1.643 119.390 121.223 -0.316 0.000 4.496 99 L HA -0.400 nan 4.340 nan 0.000 0.419 99 L C -1.215 175.659 176.870 0.007 0.000 1.139 99 L CA -0.045 54.701 54.840 -0.156 0.000 0.975 99 L CB -2.445 39.410 42.059 -0.340 0.000 2.099 99 L HN 0.238 8.218 8.230 -0.329 0.053 0.818 100 N N 0.596 119.274 118.700 -0.038 0.000 2.492 100 N HA -0.102 nan 4.740 nan 0.000 0.262 100 N C 0.019 175.582 175.510 0.089 0.000 1.202 100 N CA 1.146 54.220 53.050 0.040 0.000 0.926 100 N CB 0.648 39.135 38.487 0.001 0.000 1.078 100 N HN -0.612 7.631 8.380 -0.124 0.063 0.454 101 N N 0.175 118.922 118.700 0.078 0.000 2.783 101 N HA -0.468 nan 4.740 nan 0.000 0.247 101 N C -1.325 174.142 175.510 -0.072 0.000 1.089 101 N CA 1.445 54.439 53.050 -0.094 0.000 0.690 101 N CB -1.361 36.974 38.487 -0.253 0.000 0.991 101 N HN 0.666 9.115 8.380 0.114 0.000 0.552 102 D N -0.056 120.372 120.400 0.047 0.000 2.545 102 D HA 0.061 nan 4.640 nan 0.000 0.227 102 D C -1.792 174.422 176.300 -0.144 0.000 1.150 102 D CA -0.099 53.905 54.000 0.007 0.000 1.046 102 D CB -0.559 40.367 40.800 0.211 0.000 1.098 102 D HN -0.291 8.137 8.370 0.097 0.000 0.502 103 I N 3.178 123.589 120.570 -0.265 0.000 2.775 103 I HA 0.637 nan 4.170 nan 0.000 0.295 103 I C -3.181 172.891 176.117 -0.075 0.000 1.287 103 I CA -0.953 60.231 61.300 -0.193 0.000 1.029 103 I CB 3.923 41.681 38.000 -0.402 0.000 1.282 103 I HN -0.116 7.867 8.210 -0.309 0.042 0.426 104 M N 6.265 125.907 119.600 0.070 0.000 2.433 104 M HA 0.754 nan 4.480 nan 0.000 0.290 104 M C -2.628 173.827 176.300 0.259 0.000 1.173 104 M CA -0.934 54.478 55.300 0.186 0.000 0.905 104 M CB 4.643 37.298 32.600 0.092 0.000 1.692 104 M HN 0.514 8.839 8.290 0.058 0.000 0.462 105 L N 3.116 124.533 121.223 0.324 0.000 2.322 105 L HA 0.790 nan 4.340 nan 0.000 0.279 105 L C -1.367 175.694 176.870 0.319 0.000 1.036 105 L CA -0.904 54.116 54.840 0.300 0.000 0.807 105 L CB 1.969 44.151 42.059 0.204 0.000 1.226 105 L HN 0.579 9.053 8.230 0.407 0.000 0.433 106 I N 1.572 122.312 120.570 0.284 0.000 2.418 106 I HA 0.428 nan 4.170 nan 0.000 0.287 106 I C -1.974 174.085 176.117 -0.096 0.000 1.008 106 I CA -1.072 60.293 61.300 0.108 0.000 1.104 106 I CB 2.572 40.609 38.000 0.062 0.000 1.264 106 I HN 0.994 9.392 8.210 0.313 0.000 0.438 107 K N 7.001 127.127 120.400 -0.457 0.000 2.183 107 K HA 0.565 nan 4.320 nan 0.000 0.274 107 K C -1.146 175.158 176.600 -0.494 0.000 1.009 107 K CA -1.537 54.149 56.287 -1.001 0.000 0.888 107 K CB 2.173 33.821 32.500 -1.420 0.000 1.078 107 K HN 0.650 8.724 8.250 -0.294 0.000 0.459 108 L N 5.733 126.702 121.223 -0.423 0.000 2.417 108 L HA 0.007 nan 4.340 nan 0.000 0.268 108 L C 0.799 177.548 176.870 -0.202 0.000 1.158 108 L CA 0.235 54.940 54.840 -0.225 0.000 0.819 108 L CB 0.113 42.084 42.059 -0.147 0.000 1.112 108 L HN 0.744 8.545 8.230 -0.528 0.111 0.458 109 K N 1.886 122.210 120.400 -0.128 0.000 2.103 109 K HA -0.312 nan 4.320 nan 0.000 0.207 109 K C -0.153 176.399 176.600 -0.081 0.000 1.048 109 K CA 2.641 58.870 56.287 -0.097 0.000 0.930 109 K CB 0.273 32.736 32.500 -0.062 0.000 0.716 109 K HN 0.490 8.678 8.250 -0.105 0.000 0.444 110 S N -3.748 111.910 115.700 -0.070 0.000 2.595 110 S HA 0.152 nan 4.470 nan 0.000 0.281 110 S C -1.656 172.916 174.600 -0.047 0.000 1.117 110 S CA -1.487 56.683 58.200 -0.050 0.000 0.873 110 S CB 2.958 66.140 63.200 -0.030 0.000 1.108 110 S HN -0.690 7.567 8.310 -0.069 0.012 0.477 111 A N 0.791 123.593 122.820 -0.030 0.000 2.440 111 A HA 0.057 nan 4.320 nan 0.000 0.251 111 A C -0.329 177.253 177.584 -0.003 0.000 1.089 111 A CA -0.068 51.960 52.037 -0.014 0.000 0.779 111 A CB 0.243 19.244 19.000 0.003 0.000 1.022 111 A HN 0.154 8.290 8.150 -0.024 0.000 0.492 112 A N 3.789 126.613 122.820 0.007 0.000 2.425 112 A HA -0.062 nan 4.320 nan 0.000 0.242 112 A C -0.927 176.667 177.584 0.017 0.000 1.077 112 A CA -0.002 52.044 52.037 0.016 0.000 0.781 112 A CB 0.837 19.856 19.000 0.031 0.000 1.020 112 A HN 0.469 8.538 8.150 0.006 0.084 0.494 113 S N 0.755 116.462 115.700 0.012 0.000 2.399 113 S HA 0.032 nan 4.470 nan 0.000 0.301 113 S C -0.686 173.924 174.600 0.017 0.000 1.093 113 S CA -0.738 57.468 58.200 0.010 0.000 1.077 113 S CB 0.172 63.371 63.200 -0.000 0.000 0.980 113 S HN 0.012 8.672 8.310 0.008 -0.346 0.494 114 L N 6.831 128.068 121.223 0.023 0.000 2.305 114 L HA 0.252 nan 4.340 nan 0.000 0.281 114 L C -0.685 176.201 176.870 0.025 0.000 1.085 114 L CA -0.474 54.385 54.840 0.031 0.000 0.813 114 L CB 0.529 42.611 42.059 0.039 0.000 1.157 114 L HN 0.278 8.521 8.230 0.022 0.000 0.436 115 N N 4.309 123.026 118.700 0.027 0.000 3.439 115 N HA 0.206 nan 4.740 nan 0.000 0.313 115 N C -1.149 174.377 175.510 0.027 0.000 1.598 115 N CA -0.749 52.315 53.050 0.022 0.000 0.830 115 N CB 1.403 39.898 38.487 0.014 0.000 1.849 115 N HN 0.535 8.831 8.380 0.032 0.104 0.598 116 S N -2.338 113.376 115.700 0.022 0.000 2.442 116 S HA -0.175 nan 4.470 nan 0.000 0.236 116 S C 0.518 175.133 174.600 0.024 0.000 1.007 116 S CA 2.081 60.296 58.200 0.025 0.000 0.965 116 S CB 0.458 63.670 63.200 0.019 0.000 0.773 116 S HN 0.148 8.469 8.310 0.018 0.000 0.504 117 R N -1.053 119.459 120.500 0.019 0.000 2.265 117 R HA 0.123 nan 4.340 nan 0.000 0.194 117 R C -0.998 175.314 176.300 0.021 0.000 0.931 117 R CA 0.419 56.528 56.100 0.015 0.000 1.032 117 R CB 1.598 31.904 30.300 0.011 0.000 0.980 117 R HN -0.365 8.131 8.270 0.018 -0.216 0.497 118 V N 0.657 120.590 119.914 0.031 0.000 2.380 118 V HA 0.187 nan 4.120 nan 0.000 0.286 118 V C -2.439 173.691 176.094 0.060 0.000 1.015 118 V CA -1.245 61.082 62.300 0.045 0.000 0.834 118 V CB 1.658 33.505 31.823 0.040 0.000 1.009 118 V HN -0.450 7.890 8.190 0.029 -0.133 0.428 119 A N 7.235 130.107 122.820 0.086 0.000 2.515 119 A HA 0.648 nan 4.320 nan 0.000 0.298 119 A C -2.015 175.659 177.584 0.150 0.000 1.059 119 A CA -1.363 50.737 52.037 0.106 0.000 0.698 119 A CB 3.004 22.070 19.000 0.110 0.000 1.289 119 A HN -0.094 7.997 8.150 0.092 0.114 0.404 120 S N -0.010 115.761 115.700 0.119 0.000 2.617 120 S HA 0.086 nan 4.470 nan 0.000 0.269 120 S C -0.527 174.123 174.600 0.083 0.000 1.292 120 S CA -0.551 57.719 58.200 0.116 0.000 1.010 120 S CB 0.989 64.238 63.200 0.081 0.000 0.944 120 S HN -0.054 8.311 8.310 0.092 0.000 0.536 121 I N 1.231 121.812 120.570 0.018 0.000 2.460 121 I HA 0.094 nan 4.170 nan 0.000 0.298 121 I C -1.068 174.995 176.117 -0.090 0.000 0.989 121 I CA -1.730 59.484 61.300 -0.143 0.000 1.173 121 I CB 2.494 40.192 38.000 -0.504 0.000 1.338 121 I HN 0.435 8.677 8.210 0.054 0.000 0.456 122 S N 7.044 122.690 115.700 -0.091 0.000 2.564 122 S HA 0.075 nan 4.470 nan 0.000 0.278 122 S C -0.758 173.810 174.600 -0.054 0.000 1.333 122 S CA 0.228 58.395 58.200 -0.055 0.000 1.048 122 S CB 0.539 63.711 63.200 -0.045 0.000 0.900 122 S HN 0.449 8.693 8.310 -0.109 0.000 0.505 123 L N 3.125 124.331 121.223 -0.028 0.000 2.436 123 L HA 0.204 nan 4.340 nan 0.000 0.265 123 L C -1.465 175.398 176.870 -0.012 0.000 1.168 123 L CA -2.488 52.346 54.840 -0.010 0.000 0.815 123 L CB -0.143 41.916 42.059 0.001 0.000 1.109 123 L HN 0.229 8.445 8.230 -0.024 0.000 0.462 124 P HA 0.097 nan 4.420 nan 0.000 0.278 124 P C -1.206 176.090 177.300 -0.007 0.000 1.238 124 P CA -0.427 62.667 63.100 -0.010 0.000 0.794 124 P CB 0.765 32.460 31.700 -0.009 0.000 0.955 128 c N 1.899 120.471 118.600 -0.048 0.000 2.593 128 c HA 0.036 nan 4.570 nan 0.000 0.409 128 c C -0.117 173.909 174.090 -0.105 0.000 1.304 128 c CA -0.888 55.398 56.329 -0.071 0.000 2.007 128 c CB 0.261 42.733 42.510 -0.064 0.000 2.614 128 c HN 0.207 8.411 8.230 -0.042 0.000 0.585 129 A N 4.133 126.855 122.820 -0.163 0.000 2.388 129 A HA 0.266 nan 4.320 nan 0.000 0.257 129 A C -0.689 176.776 177.584 -0.199 0.000 1.095 129 A CA 0.043 51.969 52.037 -0.185 0.000 0.791 129 A CB 0.542 19.400 19.000 -0.237 0.000 1.029 129 A HN 0.294 8.336 8.150 -0.180 0.000 0.489 133 G N 1.633 110.397 108.800 -0.059 0.000 2.258 133 G HA2 -0.336 nan 3.960 nan 0.000 0.233 133 G HA3 -0.336 nan 3.960 nan 0.000 0.233 133 G C -0.352 174.515 174.900 -0.055 0.000 1.006 133 G CA -0.029 45.042 45.100 -0.047 0.000 0.620 133 G HN 0.510 8.650 8.290 -0.063 0.113 0.511 134 T N 4.912 119.420 114.554 -0.076 0.000 2.829 134 T HA -0.169 nan 4.350 nan 0.000 0.293 134 T C -0.595 174.061 174.700 -0.073 0.000 0.970 134 T CA 1.759 63.812 62.100 -0.078 0.000 1.168 134 T CB 0.006 68.809 68.868 -0.109 0.000 0.911 134 T HN -0.408 7.690 8.240 -0.089 0.088 0.535 135 Q N 5.397 125.169 119.800 -0.048 0.000 2.288 135 Q HA 0.404 nan 4.340 nan 0.000 0.254 135 Q C -1.123 174.857 176.000 -0.033 0.000 0.932 135 Q CA 0.248 56.031 55.803 -0.033 0.000 0.902 135 Q CB 1.439 30.174 28.738 -0.005 0.000 1.203 135 Q HN 0.228 8.475 8.270 -0.038 0.000 0.415 136 c N 3.301 121.882 118.600 -0.031 0.000 3.044 136 c HA 0.808 nan 4.570 nan 0.000 0.315 136 c C -1.579 172.513 174.090 0.004 0.000 1.320 136 c CA -1.764 54.549 56.329 -0.027 0.000 1.582 136 c CB 4.095 46.569 42.510 -0.061 0.000 2.039 136 c HN 0.548 8.646 8.230 -0.033 0.112 0.466 137 L N 0.858 122.092 121.223 0.019 0.000 2.305 137 L HA 0.827 nan 4.340 nan 0.000 0.284 137 L C -2.262 174.619 176.870 0.018 0.000 1.013 137 L CA -1.031 53.834 54.840 0.041 0.000 0.819 137 L CB 2.440 44.546 42.059 0.079 0.000 1.227 137 L HN 0.616 8.856 8.230 0.016 0.000 0.417 138 I N 7.917 128.482 120.570 -0.009 0.000 2.412 138 I HA 0.611 nan 4.170 nan 0.000 0.296 138 I C -1.811 174.277 176.117 -0.048 0.000 0.987 138 I CA -0.870 60.419 61.300 -0.019 0.000 1.180 138 I CB 1.586 39.570 38.000 -0.026 0.000 1.340 138 I HN 1.173 9.384 8.210 0.002 0.000 0.455 139 S N 5.049 120.714 115.700 -0.059 0.000 2.564 139 S HA 0.821 nan 4.470 nan 0.000 0.274 139 S C -0.885 173.603 174.600 -0.187 0.000 1.124 139 S CA -1.809 56.286 58.200 -0.175 0.000 0.869 139 S CB 3.389 66.440 63.200 -0.248 0.000 1.105 139 S HN -0.115 8.190 8.310 -0.009 0.000 0.472 140 G N -0.612 108.005 108.800 -0.306 0.000 2.322 140 G HA2 0.295 nan 3.960 nan 0.000 0.295 140 G HA3 0.295 nan 3.960 nan 0.000 0.295 140 G C -2.029 172.686 174.900 -0.308 0.000 1.369 140 G CA 0.508 45.445 45.100 -0.271 0.000 0.821 140 G HN 0.352 8.429 8.290 -0.356 0.000 0.536 141 W N 0.258 121.513 121.300 -0.076 0.000 3.223 141 W HA 0.314 nan 4.660 nan 0.000 0.389 141 W C 0.100 176.637 176.519 0.030 0.000 1.118 141 W CA -0.793 56.480 57.345 -0.122 0.000 1.902 141 W CB 0.449 29.667 29.460 -0.404 0.000 1.094 141 W HN 0.557 8.914 8.180 0.296 0.000 0.666 142 G N 0.097 109.047 108.800 0.250 0.000 2.653 142 G HA2 -0.181 nan 3.960 nan 0.000 0.265 142 G HA3 -0.181 nan 3.960 nan 0.000 0.265 142 G C -1.132 173.705 174.900 -0.105 0.000 1.237 142 G CA -0.571 44.654 45.100 0.209 0.000 0.946 142 G HN -0.350 8.266 8.290 0.190 -0.212 0.522 143 N N 0.036 118.487 118.700 -0.415 0.000 2.293 143 N HA -0.278 nan 4.740 nan 0.000 0.253 143 N C 1.039 176.398 175.510 -0.252 0.000 1.248 143 N CA 1.315 53.986 53.050 -0.632 0.000 0.845 143 N CB 0.678 38.865 38.487 -0.501 0.000 1.073 143 N HN 0.013 8.256 8.380 -0.228 0.000 0.464 144 T N 0.378 114.802 114.554 -0.217 0.000 3.069 144 T HA 0.099 nan 4.350 nan 0.000 0.252 144 T C -0.066 174.595 174.700 -0.066 0.000 1.053 144 T CA -0.206 61.834 62.100 -0.100 0.000 0.964 144 T CB 0.918 69.744 68.868 -0.069 0.000 1.005 144 T HN 0.336 8.401 8.240 -0.293 0.000 0.532 145 K N 2.462 122.814 120.400 -0.079 0.000 2.244 145 K HA 0.382 nan 4.320 nan 0.000 0.260 145 K C -0.163 176.425 176.600 -0.021 0.000 0.951 145 K CA -1.784 54.480 56.287 -0.038 0.000 0.826 145 K CB 2.154 34.638 32.500 -0.028 0.000 1.108 145 K HN -0.704 7.688 8.250 -0.131 -0.221 0.433 146 S N 2.948 118.647 115.700 -0.001 0.000 2.522 146 S HA -0.126 nan 4.470 nan 0.000 0.227 146 S C -0.709 173.902 174.600 0.018 0.000 0.986 146 S CA 1.397 59.606 58.200 0.014 0.000 0.929 146 S CB 0.734 63.946 63.200 0.020 0.000 0.769 146 S HN 0.361 8.671 8.310 -0.001 0.000 0.529 147 S N -1.299 114.410 115.700 0.014 0.000 2.721 147 S HA 0.140 nan 4.470 nan 0.000 0.264 147 S C -0.500 174.112 174.600 0.019 0.000 1.161 147 S CA -0.260 57.951 58.200 0.019 0.000 1.113 147 S CB 1.424 64.634 63.200 0.017 0.000 1.079 147 S HN -0.777 7.470 8.310 0.008 0.068 0.479 148 G N 0.986 109.801 108.800 0.026 0.000 2.685 148 G HA2 -0.211 nan 3.960 nan 0.000 0.387 148 G HA3 -0.211 nan 3.960 nan 0.000 0.387 148 G C -1.943 172.975 174.900 0.031 0.000 1.324 148 G CA -0.725 44.394 45.100 0.031 0.000 0.878 148 G HN -0.410 7.899 8.290 0.030 0.000 0.527 149 T N -4.031 110.553 114.554 0.049 0.000 2.916 149 T HA 0.395 nan 4.350 nan 0.000 0.298 149 T C -1.657 173.086 174.700 0.071 0.000 1.031 149 T CA -1.071 61.066 62.100 0.061 0.000 0.993 149 T CB 2.558 71.546 68.868 0.199 0.000 1.045 149 T HN -0.291 7.981 8.240 0.055 0.000 0.454 150 S N 3.042 118.728 115.700 -0.024 0.000 2.653 150 S HA 0.266 nan 4.470 nan 0.000 0.268 150 S C -2.173 172.357 174.600 -0.118 0.000 1.153 150 S CA 0.184 58.397 58.200 0.021 0.000 1.036 150 S CB 1.471 64.675 63.200 0.007 0.000 1.103 150 S HN 0.594 9.175 8.310 -0.170 -0.373 0.466 151 Y N 5.363 125.699 120.300 0.059 0.000 2.350 151 Y HA 0.099 nan 4.550 nan 0.000 0.340 151 Y C -1.225 174.719 175.900 0.073 0.000 1.006 151 Y CA -2.713 55.433 58.100 0.076 0.000 1.166 151 Y CB 0.158 38.669 38.460 0.084 0.000 1.168 151 Y HN 0.111 8.656 8.280 0.441 0.000 0.502 152 P HA 0.017 nan 4.420 nan 0.000 0.274 152 P C -1.523 175.901 177.300 0.207 0.000 1.231 152 P CA -0.272 62.916 63.100 0.146 0.000 0.790 152 P CB 1.237 32.991 31.700 0.090 0.000 0.951 153 D N 0.085 120.583 120.400 0.163 0.000 2.346 153 D HA 0.003 nan 4.640 nan 0.000 0.206 153 D C -1.273 175.180 176.300 0.256 0.000 1.001 153 D CA 1.085 55.177 54.000 0.154 0.000 0.871 153 D CB 0.888 41.739 40.800 0.085 0.000 0.943 153 D HN 0.605 9.050 8.370 0.125 0.000 0.518 154 V N -8.032 112.027 119.914 0.242 0.000 2.834 154 V HA 0.537 nan 4.120 nan 0.000 0.313 154 V C -1.057 175.086 176.094 0.082 0.000 1.060 154 V CA -3.386 59.054 62.300 0.233 0.000 0.989 154 V CB 2.648 34.531 31.823 0.100 0.000 1.041 154 V HN -0.902 7.390 8.190 0.169 0.000 0.459 155 L N 3.756 124.891 121.223 -0.147 0.000 2.416 155 L HA 0.215 nan 4.340 nan 0.000 0.272 155 L C -1.062 175.552 176.870 -0.428 0.000 1.161 155 L CA 0.672 55.100 54.840 -0.686 0.000 0.845 155 L CB 1.116 42.693 42.059 -0.804 0.000 1.119 155 L HN 0.021 8.479 8.230 0.017 -0.217 0.464 156 K N 4.851 124.981 120.400 -0.451 0.000 2.203 156 K HA 0.716 nan 4.320 nan 0.000 0.251 156 K C -1.592 174.762 176.600 -0.411 0.000 0.944 156 K CA -2.112 53.968 56.287 -0.345 0.000 0.829 156 K CB 2.576 34.945 32.500 -0.219 0.000 1.125 156 K HN -0.249 7.663 8.250 -0.564 0.000 0.430 157 c N 0.221 118.488 118.600 -0.554 0.000 2.634 157 c HA 0.949 nan 4.570 nan 0.000 0.313 157 c C -2.016 171.769 174.090 -0.508 0.000 1.198 157 c CA -0.675 55.275 56.329 -0.633 0.000 1.605 157 c CB 3.143 45.045 42.510 -1.013 0.000 2.196 157 c HN 0.780 8.650 8.230 -0.600 0.000 0.486 158 L N 1.788 122.907 121.223 -0.174 0.000 2.493 158 L HA 0.458 nan 4.340 nan 0.000 0.265 158 L C -2.827 174.126 176.870 0.138 0.000 0.954 158 L CA -0.181 54.702 54.840 0.070 0.000 0.844 158 L CB 4.453 46.560 42.059 0.079 0.000 1.302 158 L HN 0.992 9.133 8.230 -0.149 0.000 0.405 159 K N 5.885 126.429 120.400 0.240 0.000 2.211 159 K HA 0.612 nan 4.320 nan 0.000 0.275 159 K C -1.583 175.127 176.600 0.184 0.000 1.024 159 K CA -0.588 55.805 56.287 0.178 0.000 0.887 159 K CB 1.026 33.632 32.500 0.176 0.000 1.084 159 K HN 0.521 8.968 8.250 0.327 0.000 0.463 160 A N 4.305 127.162 122.820 0.062 0.000 2.549 160 A HA 0.603 nan 4.320 nan 0.000 0.297 160 A C -3.283 174.213 177.584 -0.147 0.000 1.061 160 A CA -2.568 49.415 52.037 -0.089 0.000 0.690 160 A CB 2.307 21.225 19.000 -0.136 0.000 1.287 160 A HN 0.654 8.821 8.150 0.029 0.000 0.402 161 P HA 0.482 nan 4.420 nan 0.000 0.282 161 P C -1.103 176.120 177.300 -0.128 0.000 1.249 161 P CA -1.011 62.000 63.100 -0.148 0.000 0.806 161 P CB 0.837 32.463 31.700 -0.125 0.000 0.984 162 I N 0.896 121.408 120.570 -0.096 0.000 2.618 162 I HA -0.093 nan 4.170 nan 0.000 0.284 162 I C -0.003 176.094 176.117 -0.034 0.000 1.146 162 I CA 0.898 62.163 61.300 -0.059 0.000 1.425 162 I CB -0.166 37.721 38.000 -0.188 0.000 1.383 162 I HN 0.258 8.403 8.210 -0.108 0.000 0.562 163 L N 7.835 129.073 121.223 0.026 0.000 2.399 163 L HA 0.101 nan 4.340 nan 0.000 0.266 163 L C -0.357 176.531 176.870 0.030 0.000 1.114 163 L CA -0.485 54.366 54.840 0.019 0.000 0.804 163 L CB 0.375 42.456 42.059 0.037 0.000 1.146 163 L HN 0.334 8.517 8.230 0.096 0.104 0.451 164 S N -0.323 115.388 115.700 0.017 0.000 2.568 164 S HA -0.164 nan 4.470 nan 0.000 0.282 164 S C 0.583 175.207 174.600 0.041 0.000 1.338 164 S CA 0.209 58.420 58.200 0.019 0.000 1.045 164 S CB 1.250 64.458 63.200 0.012 0.000 0.873 164 S HN -0.006 8.309 8.310 0.009 0.000 0.516 165 D N 2.674 123.099 120.400 0.041 0.000 2.178 165 D HA -0.210 nan 4.640 nan 0.000 0.201 165 D C 1.926 178.258 176.300 0.054 0.000 0.980 165 D CA 3.683 57.717 54.000 0.057 0.000 0.842 165 D CB -0.253 40.575 40.800 0.046 0.000 0.948 165 D HN 0.512 8.898 8.370 0.027 0.000 0.472 166 S N -2.354 113.369 115.700 0.038 0.000 2.406 166 S HA -0.135 nan 4.470 nan 0.000 0.228 166 S C 2.126 176.746 174.600 0.033 0.000 1.020 166 S CA 3.379 61.599 58.200 0.034 0.000 0.965 166 S CB -0.288 62.927 63.200 0.024 0.000 0.798 166 S HN 0.078 8.406 8.310 0.031 0.000 0.488 167 S N 2.862 118.580 115.700 0.030 0.000 2.406 167 S HA -0.161 nan 4.470 nan 0.000 0.228 167 S C 1.874 176.496 174.600 0.036 0.000 1.020 167 S CA 3.095 61.310 58.200 0.024 0.000 0.965 167 S CB -0.338 62.874 63.200 0.019 0.000 0.798 167 S HN -0.438 7.889 8.310 0.028 0.000 0.488 168 c N 3.244 121.883 118.600 0.065 0.000 2.436 168 c HA -0.282 nan 4.570 nan 0.000 0.277 168 c C 1.706 175.877 174.090 0.135 0.000 1.241 168 c CA 4.129 60.523 56.329 0.108 0.000 1.721 168 c CB -1.415 41.164 42.510 0.115 0.000 2.043 168 c HN 0.255 8.522 8.230 0.061 0.000 0.472 169 K N -1.179 119.284 120.400 0.106 0.000 2.147 169 K HA -0.358 nan 4.320 nan 0.000 0.205 169 K C 1.549 178.195 176.600 0.077 0.000 1.049 169 K CA 3.019 59.371 56.287 0.108 0.000 0.936 169 K CB -0.130 32.419 32.500 0.081 0.000 0.722 169 K HN 0.104 8.406 8.250 0.088 0.000 0.446 170 S N -1.634 114.090 115.700 0.040 0.000 2.383 170 S HA -0.200 nan 4.470 nan 0.000 0.227 170 S C 0.751 175.324 174.600 -0.044 0.000 1.026 170 S CA 2.577 60.781 58.200 0.005 0.000 0.981 170 S CB 0.228 63.425 63.200 -0.004 0.000 0.818 170 S HN -0.410 7.925 8.310 0.041 0.000 0.472 171 A N -1.079 121.684 122.820 -0.094 0.000 1.968 171 A HA -0.037 nan 4.320 nan 0.000 0.217 171 A C -0.001 177.281 177.584 -0.503 0.000 1.169 171 A CA 1.961 53.808 52.037 -0.316 0.000 0.638 171 A CB 0.732 19.481 19.000 -0.418 0.000 0.812 171 A HN -0.392 7.735 8.150 -0.037 0.000 0.446 172 Y N -4.892 115.434 120.300 0.044 0.000 2.495 172 Y HA 0.473 nan 4.550 nan 0.000 0.362 172 Y C -2.706 173.251 175.900 0.095 0.000 0.956 172 Y CA -3.904 54.253 58.100 0.095 0.000 1.127 172 Y CB -0.729 37.811 38.460 0.134 0.000 1.173 172 Y HN -0.460 7.866 8.280 0.076 0.000 0.639 173 P HA -0.220 nan 4.420 nan 0.000 0.258 173 P C 0.230 177.603 177.300 0.122 0.000 1.172 173 P CA 1.422 64.587 63.100 0.109 0.000 0.762 173 P CB -0.364 31.373 31.700 0.062 0.000 0.764 174 G N 3.731 112.594 108.800 0.104 0.000 2.155 174 G HA2 -0.374 nan 3.960 nan 0.000 0.257 174 G HA3 -0.374 nan 3.960 nan 0.000 0.257 174 G C 0.084 175.042 174.900 0.096 0.000 0.983 174 G CA 0.747 45.896 45.100 0.082 0.000 0.676 174 G HN 0.573 8.922 8.290 0.099 0.000 0.528 175 Q N -2.146 117.750 119.800 0.160 0.000 2.280 175 Q HA 0.124 nan 4.340 nan 0.000 0.244 175 Q C -0.236 175.903 176.000 0.232 0.000 0.847 175 Q CA -0.137 55.774 55.803 0.180 0.000 0.945 175 Q CB 1.678 30.591 28.738 0.291 0.000 1.115 175 Q HN -0.367 7.977 8.270 0.194 0.042 0.513 176 I N 0.606 121.303 120.570 0.211 0.000 2.337 176 I HA -0.006 nan 4.170 nan 0.000 0.291 176 I C -0.012 176.181 176.117 0.127 0.000 1.046 176 I CA -1.208 60.200 61.300 0.181 0.000 1.324 176 I CB -1.319 36.772 38.000 0.151 0.000 1.409 176 I HN -0.340 7.987 8.210 0.195 0.000 0.494 177 T N 5.120 119.747 114.554 0.123 0.000 2.884 177 T HA 0.447 nan 4.350 nan 0.000 0.277 177 T C 1.099 175.849 174.700 0.084 0.000 0.976 177 T CA -1.479 60.672 62.100 0.086 0.000 0.956 177 T CB 1.651 70.562 68.868 0.073 0.000 1.113 177 T HN -0.243 8.090 8.240 0.154 0.000 0.554 178 S N -2.019 113.717 115.700 0.060 0.000 2.547 178 S HA -0.215 nan 4.470 nan 0.000 0.235 178 S C 0.806 175.443 174.600 0.062 0.000 0.980 178 S CA 2.301 60.532 58.200 0.051 0.000 0.941 178 S CB -0.254 62.958 63.200 0.020 0.000 0.763 178 S HN 0.289 8.627 8.310 0.046 0.000 0.532 179 N N -0.438 118.312 118.700 0.084 0.000 2.251 179 N HA 0.169 nan 4.740 nan 0.000 0.217 179 N C -1.459 174.166 175.510 0.192 0.000 1.124 179 N CA -0.083 53.044 53.050 0.129 0.000 0.843 179 N CB 0.871 39.456 38.487 0.162 0.000 1.024 179 N HN -0.622 7.733 8.380 0.085 0.077 0.501 180 M N -0.352 119.347 119.600 0.164 0.000 2.518 180 M HA 0.514 nan 4.480 nan 0.000 0.300 180 M C -2.032 174.378 176.300 0.184 0.000 1.175 180 M CA -0.056 55.316 55.300 0.120 0.000 0.890 180 M CB 4.704 37.352 32.600 0.080 0.000 1.710 180 M HN -0.678 7.616 8.290 0.144 0.083 0.453 181 F N -3.934 116.054 119.950 0.065 0.000 2.620 181 F HA 0.619 nan 4.527 nan 0.000 0.320 181 F C -2.192 173.646 175.800 0.064 0.000 1.069 181 F CA -2.762 55.271 58.000 0.054 0.000 0.953 181 F CB 2.951 41.984 39.000 0.055 0.000 1.322 181 F HN 0.485 8.625 8.300 -0.266 0.000 0.479 182 c N 0.100 118.850 118.600 0.249 0.000 2.366 182 c HA 0.822 nan 4.570 nan 0.000 0.345 182 c C -1.127 173.156 174.090 0.321 0.000 1.209 182 c CA -0.750 55.685 56.329 0.175 0.000 2.050 182 c CB 1.549 44.130 42.510 0.118 0.000 2.359 182 c HN 0.818 9.224 8.230 0.294 0.000 0.527 183 A N 3.372 126.368 122.820 0.292 0.000 2.599 183 A HA 0.488 nan 4.320 nan 0.000 0.281 183 A C -1.994 175.629 177.584 0.066 0.000 1.137 183 A CA -0.024 52.102 52.037 0.149 0.000 0.767 183 A CB 1.964 20.977 19.000 0.022 0.000 1.266 183 A HN 0.347 8.697 8.150 0.334 0.000 0.420 184 Y N 2.438 122.774 120.300 0.060 0.000 2.350 184 Y HA -0.058 nan 4.550 nan 0.000 0.340 184 Y C 0.863 176.781 175.900 0.030 0.000 1.006 184 Y CA -1.467 56.657 58.100 0.040 0.000 1.166 184 Y CB 0.498 38.979 38.460 0.034 0.000 1.168 184 Y HN 0.214 8.555 8.280 0.102 0.000 0.502 185 L N 5.657 126.958 121.223 0.129 0.000 2.275 185 L HA -0.214 nan 4.340 nan 0.000 0.215 185 L C 1.378 178.293 176.870 0.075 0.000 1.119 185 L CA 2.007 56.891 54.840 0.074 0.000 0.790 185 L CB -1.266 40.818 42.059 0.041 0.000 0.919 185 L HN 0.557 8.855 8.230 0.113 0.000 0.443 186 E N -3.299 116.963 120.200 0.103 0.000 2.427 186 E HA -0.149 nan 4.350 nan 0.000 0.196 186 E C 0.779 177.415 176.600 0.059 0.000 1.028 186 E CA 0.182 56.620 56.400 0.064 0.000 0.864 186 E CB -0.264 29.463 29.700 0.045 0.000 0.813 186 E HN 0.193 8.625 8.360 0.144 0.015 0.514 187 G N 0.934 109.795 108.800 0.101 0.000 3.285 187 G HA2 -0.440 nan 3.960 nan 0.000 0.685 187 G HA3 -0.440 nan 3.960 nan 0.000 0.685 187 G C -0.835 174.098 174.900 0.054 0.000 0.938 187 G CA -0.070 45.082 45.100 0.086 0.000 0.778 187 G HN -0.549 7.664 8.290 0.156 0.171 0.515 188 K N 1.658 122.095 120.400 0.062 0.000 7.247 188 K HA -0.594 nan 4.320 nan 0.000 0.645 188 K C -2.255 174.473 176.600 0.213 0.000 2.569 188 K CA 1.057 57.413 56.287 0.115 0.000 1.924 188 K CB 0.211 32.761 32.500 0.083 0.000 1.930 188 K HN 0.340 8.648 8.250 0.097 0.000 0.292 189 D N -1.070 119.425 120.400 0.158 0.000 2.742 189 D HA 0.291 nan 4.640 nan 0.000 0.262 189 D C -1.440 174.933 176.300 0.121 0.000 1.240 189 D CA -0.440 53.652 54.000 0.153 0.000 0.752 189 D CB 3.778 44.650 40.800 0.120 0.000 1.290 189 D HN 0.025 8.468 8.370 0.121 0.000 0.420 190 S N -0.791 114.996 115.700 0.146 0.000 2.624 190 S HA 0.524 nan 4.470 nan 0.000 0.263 190 S C -1.006 173.642 174.600 0.079 0.000 1.287 190 S CA 0.027 58.298 58.200 0.119 0.000 0.990 190 S CB 1.199 64.508 63.200 0.181 0.000 0.950 190 S HN 0.214 8.639 8.310 0.192 0.000 0.561 191 c N -0.981 117.662 118.600 0.073 0.000 3.292 191 c HA 0.459 nan 4.570 nan 0.000 0.369 191 c C -1.670 172.482 174.090 0.102 0.000 1.664 191 c CA -1.124 55.243 56.329 0.063 0.000 1.204 191 c CB 3.215 45.737 42.510 0.020 0.000 1.978 191 c HN 0.402 8.968 8.230 0.088 -0.283 0.435 192 Q N 1.099 120.971 119.800 0.119 0.000 2.311 192 Q HA -0.084 nan 4.340 nan 0.000 0.272 192 Q C 0.671 176.846 176.000 0.292 0.000 1.012 192 Q CA 0.940 56.862 55.803 0.198 0.000 0.891 192 Q CB -0.106 28.753 28.738 0.203 0.000 1.201 192 Q HN 0.678 9.001 8.270 0.087 0.000 0.391 193 G N 6.318 115.303 108.800 0.308 0.000 2.234 193 G HA2 -0.435 nan 3.960 nan 0.000 0.235 193 G HA3 -0.435 nan 3.960 nan 0.000 0.235 193 G C 0.559 175.690 174.900 0.384 0.000 0.997 193 G CA 1.202 46.535 45.100 0.389 0.000 0.623 193 G HN 0.692 9.141 8.290 0.266 0.000 0.514 194 D N 1.462 122.022 120.400 0.267 0.000 2.323 194 D HA -0.013 nan 4.640 nan 0.000 0.209 194 D C 0.451 176.863 176.300 0.186 0.000 0.973 194 D CA 1.392 55.521 54.000 0.216 0.000 0.874 194 D CB 0.133 41.024 40.800 0.152 0.000 0.930 194 D HN 0.014 8.437 8.370 0.230 0.085 0.521 195 S N -0.664 115.145 115.700 0.182 0.000 2.599 195 S HA -0.486 nan 4.470 nan 0.000 0.303 195 S C 0.709 175.334 174.600 0.041 0.000 1.267 195 S CA 3.208 61.496 58.200 0.146 0.000 1.055 195 S CB 0.081 63.386 63.200 0.174 0.000 0.790 195 S HN -0.402 7.991 8.310 0.207 0.041 0.500 196 G N 4.913 113.728 108.800 0.025 0.000 2.253 196 G HA2 -0.445 nan 3.960 nan 0.000 0.251 196 G HA3 -0.445 nan 3.960 nan 0.000 0.251 196 G C -0.351 174.594 174.900 0.075 0.000 0.998 196 G CA 0.244 45.346 45.100 0.003 0.000 0.621 196 G HN 0.784 9.020 8.290 0.077 0.100 0.524 197 G N 0.715 109.583 108.800 0.114 0.000 2.667 197 G HA2 0.207 nan 3.960 nan 0.000 0.250 197 G HA3 0.207 nan 3.960 nan 0.000 0.250 197 G C -2.598 172.390 174.900 0.146 0.000 1.212 197 G CA -1.765 43.415 45.100 0.133 0.000 0.874 197 G HN -0.540 7.719 8.290 0.120 0.103 0.561 198 P HA 0.286 nan 4.420 nan 0.000 0.282 198 P C -1.792 175.574 177.300 0.111 0.000 1.249 198 P CA -0.634 62.561 63.100 0.160 0.000 0.806 198 P CB 0.933 32.795 31.700 0.269 0.000 0.984 199 V N 2.106 122.065 119.914 0.076 0.000 2.349 199 V HA 0.347 nan 4.120 nan 0.000 0.284 199 V C -1.113 174.997 176.094 0.027 0.000 1.014 199 V CA -0.875 61.429 62.300 0.007 0.000 0.826 199 V CB 0.888 32.671 31.823 -0.068 0.000 1.009 199 V HN 0.262 8.428 8.190 0.102 0.085 0.431 200 V N 7.871 127.791 119.914 0.010 0.000 2.398 200 V HA 0.618 nan 4.120 nan 0.000 0.286 200 V C -1.566 174.510 176.094 -0.031 0.000 1.026 200 V CA -1.202 61.076 62.300 -0.038 0.000 0.868 200 V CB 1.952 33.740 31.823 -0.058 0.000 0.982 200 V HN 0.585 8.794 8.190 0.032 0.000 0.443 201 c N 7.647 126.215 118.600 -0.053 0.000 2.431 201 c HA 0.531 nan 4.570 nan 0.000 0.321 201 c C -0.113 173.946 174.090 -0.053 0.000 1.202 201 c CA -1.713 54.583 56.329 -0.055 0.000 1.398 201 c CB 2.281 44.739 42.510 -0.087 0.000 2.047 201 c HN 0.890 9.082 8.230 -0.064 0.000 0.465 202 S N 4.743 120.421 115.700 -0.037 0.000 3.682 202 S HA -0.423 nan 4.470 nan 0.000 0.354 202 S C 0.325 174.904 174.600 -0.035 0.000 1.034 202 S CA 1.124 59.305 58.200 -0.032 0.000 1.084 202 S CB -1.332 61.846 63.200 -0.038 0.000 0.903 202 S HN 1.024 9.317 8.310 -0.027 0.000 0.470 203 G N -4.993 103.785 108.800 -0.036 0.000 2.168 203 G HA2 -0.507 nan 3.960 nan 0.000 0.263 203 G HA3 -0.507 nan 3.960 nan 0.000 0.263 203 G C -0.962 173.884 174.900 -0.090 0.000 0.977 203 G CA 0.423 45.493 45.100 -0.051 0.000 0.659 203 G HN 0.280 8.555 8.290 -0.025 0.000 0.533 210 Q N 1.458 121.281 119.800 0.039 0.000 2.392 210 Q HA 0.255 nan 4.340 nan 0.000 0.219 210 Q C -0.629 175.552 176.000 0.302 0.000 0.895 210 Q CA 0.070 55.925 55.803 0.086 0.000 0.929 210 Q CB 2.724 31.431 28.738 -0.050 0.000 1.077 210 Q HN 0.716 8.996 8.270 0.017 0.000 0.532 211 G N -3.119 105.875 108.800 0.324 0.000 2.694 211 G HA2 0.609 nan 3.960 nan 0.000 0.290 211 G HA3 0.609 nan 3.960 nan 0.000 0.290 211 G C -3.181 171.844 174.900 0.207 0.000 1.386 211 G CA -0.752 44.569 45.100 0.368 0.000 0.872 211 G HN -0.173 8.237 8.290 0.200 0.000 0.475 212 I N -0.225 120.459 120.570 0.191 0.000 2.465 212 I HA 0.398 nan 4.170 nan 0.000 0.291 212 I C -0.630 175.629 176.117 0.237 0.000 1.014 212 I CA -1.395 60.011 61.300 0.177 0.000 1.093 212 I CB 3.822 41.893 38.000 0.118 0.000 1.267 212 I HN -0.306 8.004 8.210 0.167 0.000 0.431 213 V N 7.517 127.593 119.914 0.270 0.000 2.458 213 V HA -0.184 nan 4.120 nan 0.000 0.287 213 V C -0.634 175.517 176.094 0.095 0.000 1.009 213 V CA 1.808 64.229 62.300 0.201 0.000 1.091 213 V CB -2.073 29.885 31.823 0.225 0.000 0.960 213 V HN 0.454 8.785 8.190 0.234 0.000 0.476 214 S N 8.716 124.366 115.700 -0.084 0.000 3.066 214 S HA 0.550 nan 4.470 nan 0.000 0.235 214 S C -1.233 173.442 174.600 0.125 0.000 0.995 214 S CA 0.808 59.080 58.200 0.119 0.000 0.835 214 S CB 2.344 65.602 63.200 0.097 0.000 0.814 214 S HN -0.007 8.041 8.310 -0.437 0.000 0.594 215 W N -3.393 117.727 121.300 -0.299 0.000 2.895 215 W HA 0.309 nan 4.660 nan 0.000 0.377 215 W C -2.690 173.641 176.519 -0.313 0.000 1.191 215 W CA -0.601 56.574 57.345 -0.284 0.000 1.179 215 W CB 2.293 31.581 29.460 -0.288 0.000 1.469 215 W HN 0.395 8.293 8.180 -0.471 0.000 0.577 216 G N -2.800 106.072 108.800 0.120 0.000 2.342 216 G HA2 0.084 nan 3.960 nan 0.000 0.297 216 G HA3 0.084 nan 3.960 nan 0.000 0.297 216 G C -2.345 172.695 174.900 0.234 0.000 1.313 216 G CA 0.358 45.422 45.100 -0.060 0.000 0.830 216 G HN -0.043 8.488 8.290 0.402 0.000 0.506 220 c N 2.009 120.647 118.600 0.063 0.000 3.206 220 c HA 0.198 nan 4.570 nan 0.000 0.206 220 c C -1.385 172.739 174.090 0.056 0.000 1.836 220 c CA -1.092 55.271 56.329 0.057 0.000 1.382 220 c CB -1.420 41.117 42.510 0.045 0.000 2.405 220 c HN 0.326 8.590 8.230 0.058 0.000 0.516 221 Q N -1.836 117.997 119.800 0.055 0.000 2.985 221 Q HA 0.028 nan 4.340 nan 0.000 0.218 221 Q C -1.662 174.359 176.000 0.035 0.000 1.013 221 Q CA -0.271 55.556 55.803 0.041 0.000 0.946 221 Q CB 1.562 30.324 28.738 0.039 0.000 2.194 221 Q HN 0.095 8.402 8.270 0.062 0.000 0.539 222 K N 3.174 123.588 120.400 0.023 0.000 2.447 222 K HA -0.234 nan 4.320 nan 0.000 0.281 222 K C -0.065 176.529 176.600 -0.010 0.000 1.031 222 K CA 1.149 57.445 56.287 0.014 0.000 1.019 222 K CB -0.087 32.418 32.500 0.009 0.000 0.918 222 K HN 0.368 8.630 8.250 0.021 0.000 0.476 223 N N 2.471 121.162 118.700 -0.015 0.000 2.753 223 N HA -0.406 nan 4.740 nan 0.000 0.251 223 N C -1.181 174.243 175.510 -0.142 0.000 1.097 223 N CA 1.650 54.663 53.050 -0.062 0.000 0.786 223 N CB -0.159 38.285 38.487 -0.071 0.000 1.137 223 N HN 0.617 8.895 8.380 0.011 0.109 0.566 224 K N -1.979 118.374 120.400 -0.079 0.000 2.877 224 K HA 0.445 nan 4.320 nan 0.000 0.176 224 K C -2.397 174.252 176.600 0.080 0.000 1.075 224 K CA -3.109 53.133 56.287 -0.075 0.000 0.939 224 K CB 0.393 32.894 32.500 0.002 0.000 1.237 224 K HN -0.546 7.620 8.250 -0.020 0.072 0.607 225 P HA -0.011 nan 4.420 nan 0.000 0.272 225 P C -0.158 177.186 177.300 0.074 0.000 1.230 225 P CA -0.506 62.660 63.100 0.111 0.000 0.788 225 P CB 0.941 32.697 31.700 0.094 0.000 0.949 226 G N -1.443 107.367 108.800 0.018 0.000 2.491 226 G HA2 0.021 nan 3.960 nan 0.000 0.238 226 G HA3 0.021 nan 3.960 nan 0.000 0.238 226 G C -1.310 173.267 174.900 -0.538 0.000 1.277 226 G CA -0.208 44.737 45.100 -0.259 0.000 0.851 226 G HN -0.351 8.120 8.290 0.100 -0.122 0.573 227 V N 3.102 122.381 119.914 -1.058 0.000 2.459 227 V HA 0.716 nan 4.120 nan 0.000 0.295 227 V C -1.080 174.269 176.094 -1.241 0.000 1.029 227 V CA -1.137 60.473 62.300 -1.150 0.000 0.874 227 V CB 1.224 31.945 31.823 -1.837 0.000 0.985 227 V HN 0.592 8.163 8.190 -1.032 0.000 0.438 228 Y N 4.520 124.422 120.300 -0.663 0.000 2.462 228 Y HA 0.445 nan 4.550 nan 0.000 0.346 228 Y C -0.296 175.303 175.900 -0.501 0.000 0.976 228 Y CA -2.321 55.394 58.100 -0.640 0.000 1.044 228 Y CB 3.857 41.679 38.460 -1.063 0.000 1.230 228 Y HN 0.991 8.882 8.280 -0.649 0.000 0.455 229 T N 5.612 120.126 114.554 -0.067 0.000 2.853 229 T HA -0.095 nan 4.350 nan 0.000 0.298 229 T C -0.577 174.251 174.700 0.212 0.000 0.978 229 T CA 1.408 63.557 62.100 0.082 0.000 1.152 229 T CB -0.333 68.586 68.868 0.086 0.000 0.914 229 T HN 0.415 8.647 8.240 -0.014 0.000 0.539 230 K N 7.946 128.560 120.400 0.357 0.000 2.167 230 K HA 0.024 nan 4.320 nan 0.000 0.275 230 K C 1.121 177.970 176.600 0.416 0.000 1.103 230 K CA -0.318 56.261 56.287 0.486 0.000 0.963 230 K CB -0.261 32.479 32.500 0.400 0.000 1.243 230 K HN 0.126 8.451 8.250 0.312 0.112 0.407 231 V N 4.943 125.095 119.914 0.397 0.000 2.469 231 V HA -0.412 nan 4.120 nan 0.000 0.251 231 V C 1.475 177.729 176.094 0.266 0.000 1.064 231 V CA 3.854 66.380 62.300 0.377 0.000 1.066 231 V CB -0.873 31.100 31.823 0.251 0.000 0.667 231 V HN 0.224 8.666 8.190 0.419 0.000 0.461 232 c N -1.927 116.761 118.600 0.146 0.000 2.419 232 c HA -0.257 nan 4.570 nan 0.000 0.281 232 c C 2.027 176.119 174.090 0.002 0.000 1.336 232 c CA 2.229 58.595 56.329 0.061 0.000 1.770 232 c CB -2.035 40.484 42.510 0.015 0.000 1.929 232 c HN 0.372 8.692 8.230 0.151 0.000 0.509 233 N N 1.747 120.392 118.700 -0.092 0.000 2.453 233 N HA -0.172 nan 4.740 nan 0.000 0.183 233 N C 0.713 175.977 175.510 -0.410 0.000 1.041 233 N CA 1.898 54.757 53.050 -0.317 0.000 0.900 233 N CB -0.273 37.883 38.487 -0.552 0.000 0.961 233 N HN -0.369 7.970 8.380 -0.032 0.021 0.443 234 Y N -4.061 116.320 120.300 0.135 0.000 2.481 234 Y HA 0.111 nan 4.550 nan 0.000 0.247 234 Y C 0.330 176.380 175.900 0.250 0.000 1.151 234 Y CA -0.115 58.129 58.100 0.240 0.000 1.238 234 Y CB 0.356 38.993 38.460 0.296 0.000 1.179 234 Y HN -0.080 8.074 8.280 0.090 0.180 0.524 235 V N 0.399 120.448 119.914 0.225 0.000 2.343 235 V HA -0.493 nan 4.120 nan 0.000 0.247 235 V C 1.468 177.622 176.094 0.099 0.000 1.051 235 V CA 4.958 67.339 62.300 0.135 0.000 1.036 235 V CB -0.895 30.970 31.823 0.070 0.000 0.654 235 V HN -0.669 7.553 8.190 0.152 0.059 0.451 236 S N -1.153 114.614 115.700 0.111 0.000 2.406 236 S HA -0.275 nan 4.470 nan 0.000 0.228 236 S C 1.531 176.200 174.600 0.114 0.000 1.020 236 S CA 2.704 60.951 58.200 0.079 0.000 0.965 236 S CB 0.002 63.244 63.200 0.070 0.000 0.798 236 S HN -0.072 8.305 8.310 0.112 0.000 0.488 237 W N 3.651 124.994 121.300 0.073 0.000 2.358 237 W HA -0.260 nan 4.660 nan 0.000 0.303 237 W C 1.206 177.739 176.519 0.022 0.000 1.208 237 W CA 3.007 60.399 57.345 0.078 0.000 1.274 237 W CB 0.064 29.647 29.460 0.205 0.000 1.138 237 W HN -0.397 8.020 8.180 0.395 0.000 0.515 238 I N -0.555 119.912 120.570 -0.172 0.000 2.127 238 I HA -0.771 nan 4.170 nan 0.000 0.241 238 I C 1.867 177.712 176.117 -0.453 0.000 1.075 238 I CA 4.525 65.547 61.300 -0.463 0.000 1.334 238 I CB -0.296 37.621 38.000 -0.138 0.000 1.040 238 I HN 0.451 8.802 8.210 0.235 0.000 0.405 239 K N -1.279 118.971 120.400 -0.251 0.000 2.026 239 K HA -0.445 nan 4.320 nan 0.000 0.208 239 K C 2.213 178.660 176.600 -0.255 0.000 1.048 239 K CA 3.738 59.889 56.287 -0.227 0.000 0.929 239 K CB -0.385 32.044 32.500 -0.119 0.000 0.713 239 K HN -0.194 7.973 8.250 -0.139 0.000 0.439 240 Q N -1.147 118.524 119.800 -0.216 0.000 2.124 240 Q HA -0.298 nan 4.340 nan 0.000 0.202 240 Q C 2.453 178.296 176.000 -0.260 0.000 0.977 240 Q CA 3.308 59.002 55.803 -0.181 0.000 0.850 240 Q CB -0.040 28.640 28.738 -0.097 0.000 0.901 240 Q HN -0.114 8.051 8.270 -0.174 0.000 0.429 241 T N 1.511 115.799 114.554 -0.443 0.000 2.777 241 T HA -0.203 nan 4.350 nan 0.000 0.266 241 T C 2.616 176.981 174.700 -0.559 0.000 1.040 241 T CA 4.506 66.297 62.100 -0.516 0.000 1.141 241 T CB -0.365 67.969 68.868 -0.889 0.000 0.868 241 T HN -0.291 7.633 8.240 -0.528 0.000 0.444 242 I N -1.820 118.295 120.570 -0.760 0.000 2.761 242 I HA -0.103 nan 4.170 nan 0.000 0.261 242 I C 1.382 177.277 176.117 -0.369 0.000 1.198 242 I CA 2.762 63.514 61.300 -0.914 0.000 1.482 242 I CB -0.753 36.475 38.000 -1.286 0.000 1.100 242 I HN 0.057 7.830 8.210 -0.729 0.000 0.445 243 A N 0.670 123.334 122.820 -0.260 0.000 2.119 243 A HA -0.121 nan 4.320 nan 0.000 0.217 243 A C 1.020 178.566 177.584 -0.064 0.000 1.153 243 A CA 2.355 54.317 52.037 -0.125 0.000 0.692 243 A CB -0.493 18.442 19.000 -0.107 0.000 0.799 243 A HN 0.331 8.298 8.150 -0.305 0.000 0.458 244 S N -3.356 112.300 115.700 -0.073 0.000 2.559 244 S HA 0.076 nan 4.470 nan 0.000 0.226 244 S C -1.024 173.597 174.600 0.035 0.000 1.000 244 S CA 0.199 58.388 58.200 -0.019 0.000 0.948 244 S CB 0.870 64.050 63.200 -0.032 0.000 0.870 244 S HN -0.262 7.911 8.310 -0.140 0.053 0.497 245 N N 0.000 118.758 118.700 0.096 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.185 53.050 0.225 0.000 0.885 245 N CB 0.000 38.683 38.487 0.327 0.000 1.341 245 N HN 0.000 8.424 8.380 0.073 0.000 0.667