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 1oph_1_B 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 EGKDScQGDA 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 0.000 176.129 176.117 0.020 0.000 1.063 16 I CA 0.000 61.314 61.300 0.024 0.000 1.566 16 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 17 V N 4.005 123.940 119.914 0.035 0.000 2.435 17 V HA 0.723 4.843 4.120 -0.000 0.000 0.290 17 V C 1.039 177.147 176.094 0.023 0.000 1.030 17 V CA 0.430 62.746 62.300 0.026 0.000 0.881 17 V CB 1.414 33.257 31.823 0.032 0.000 0.983 17 V HN 1.141 nan 8.190 nan 0.000 0.445 18 G N 3.533 112.340 108.800 0.011 0.000 2.147 18 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.244 18 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.244 18 G C 0.438 175.354 174.900 0.026 0.000 1.005 18 G CA 0.252 45.355 45.100 0.005 0.000 0.713 18 G HN 1.299 nan 8.290 nan 0.000 0.515 19 G N -0.782 108.034 108.800 0.026 0.000 2.736 19 G HA2 0.899 4.859 3.960 -0.000 0.000 0.229 19 G HA3 0.899 4.859 3.960 -0.000 0.000 0.229 19 G C -0.400 174.558 174.900 0.097 0.000 1.380 19 G CA -0.452 44.670 45.100 0.037 0.000 1.040 19 G HN 1.322 nan 8.290 nan 0.000 0.568 20 Y N -3.116 117.169 120.300 -0.025 0.000 2.588 20 Y HA 0.666 5.216 4.550 -0.000 0.000 0.343 20 Y C -0.152 175.724 175.900 -0.040 0.000 1.065 20 Y CA -1.331 56.753 58.100 -0.027 0.000 1.038 20 Y CB 0.696 39.142 38.460 -0.023 0.000 1.297 20 Y HN 0.415 nan 8.280 nan 0.000 0.467 21 T N 1.854 116.448 114.554 0.067 0.000 2.784 21 T HA 0.043 4.392 4.350 -0.000 0.000 0.291 21 T C 0.848 175.561 174.700 0.022 0.000 0.942 21 T CA -0.119 61.975 62.100 -0.010 0.000 1.161 21 T CB 0.077 68.970 68.868 0.042 0.000 0.885 21 T HN 0.912 nan 8.240 nan 0.000 0.534 22 c N 2.647 121.162 118.600 -0.142 0.000 2.429 22 c HA 0.346 4.916 4.570 -0.000 0.000 0.277 22 c C 1.682 175.785 174.090 0.022 0.000 1.262 22 c CA 0.287 56.563 56.329 -0.088 0.000 1.733 22 c CB -1.648 40.742 42.510 -0.200 0.000 2.010 22 c HN 1.238 nan 8.230 nan 0.000 0.483 23 G N -0.459 108.338 108.800 -0.005 0.000 3.055 23 G HA2 0.436 4.395 3.960 -0.000 0.000 0.685 23 G HA3 0.436 4.395 3.960 -0.000 0.000 0.685 23 G C -0.401 174.498 174.900 -0.003 0.000 1.212 23 G CA -0.488 44.621 45.100 0.015 0.000 0.822 23 G HN 1.124 nan 8.290 nan 0.000 0.610 24 A N 2.563 125.391 122.820 0.013 0.000 2.591 24 A HA 0.387 4.706 4.320 -0.000 0.000 0.244 24 A C 1.575 179.163 177.584 0.007 0.000 1.031 24 A CA 1.340 53.389 52.037 0.020 0.000 0.767 24 A CB -0.183 18.836 19.000 0.030 0.000 0.942 24 A HN 2.109 nan 8.150 nan 0.000 0.514 25 N N 0.929 119.631 118.700 0.003 0.000 2.681 25 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 25 N C 0.923 176.408 175.510 -0.041 0.000 1.133 25 N CA 1.677 54.719 53.050 -0.013 0.000 0.732 25 N CB -1.903 36.589 38.487 0.008 0.000 1.107 25 N HN 1.110 nan 8.380 nan 0.000 0.559 26 T N -3.830 110.690 114.554 -0.056 0.000 3.085 26 T HA 0.174 4.524 4.350 -0.000 0.000 0.263 26 T C 0.913 175.547 174.700 -0.110 0.000 1.127 26 T CA 0.542 62.612 62.100 -0.051 0.000 1.103 26 T CB 0.320 69.174 68.868 -0.023 0.000 0.921 26 T HN 0.065 nan 8.240 nan 0.000 0.510 27 V N 3.439 123.225 119.914 -0.214 0.000 2.361 27 V HA 0.279 4.398 4.120 -0.000 0.000 0.252 27 V C -1.457 174.332 176.094 -0.507 0.000 0.986 27 V CA -1.728 60.293 62.300 -0.466 0.000 1.033 27 V CB 0.947 32.463 31.823 -0.512 0.000 1.282 27 V HN 0.175 nan 8.190 nan 0.000 0.514 28 P HA -0.205 nan 4.420 nan 0.000 0.220 28 P C 1.108 178.367 177.300 -0.068 0.000 1.144 28 P CA 1.656 64.687 63.100 -0.115 0.000 0.800 28 P CB 0.058 31.758 31.700 -0.000 0.000 0.772 29 Y N -1.222 119.103 120.300 0.042 0.000 2.511 29 Y HA 0.379 4.929 4.550 -0.000 0.000 0.279 29 Y C 1.212 177.148 175.900 0.062 0.000 1.157 29 Y CA -1.094 57.036 58.100 0.051 0.000 1.300 29 Y CB -1.363 37.123 38.460 0.044 0.000 1.052 29 Y HN -0.114 nan 8.280 nan 0.000 0.529 30 Q N 2.683 122.383 119.800 -0.166 0.000 2.296 30 Q HA 0.453 4.793 4.340 -0.000 0.000 0.262 30 Q C -0.521 175.570 176.000 0.152 0.000 0.981 30 Q CA -0.476 55.321 55.803 -0.009 0.000 0.905 30 Q CB 1.264 29.880 28.738 -0.202 0.000 1.186 30 Q HN 0.346 nan 8.270 nan 0.000 0.399 31 V N 0.719 120.761 119.914 0.213 0.000 3.001 31 V HA 0.855 4.975 4.120 -0.000 0.000 0.314 31 V C -0.771 175.469 176.094 0.243 0.000 1.099 31 V CA -0.759 61.660 62.300 0.199 0.000 0.989 31 V CB 2.048 33.931 31.823 0.101 0.000 1.040 31 V HN 0.718 nan 8.190 nan 0.000 0.434 32 S N 2.703 118.440 115.700 0.062 0.000 2.473 32 S HA 0.701 5.170 4.470 -0.000 0.000 0.307 32 S C -0.706 173.760 174.600 -0.223 0.000 1.094 32 S CA -0.749 57.425 58.200 -0.044 0.000 1.070 32 S CB 0.722 63.688 63.200 -0.389 0.000 1.019 32 S HN 0.802 nan 8.310 nan 0.000 0.480 33 L N 5.311 126.284 121.223 -0.415 0.000 2.265 33 L HA 0.497 4.837 4.340 -0.000 0.000 0.288 33 L C 0.675 177.106 176.870 -0.732 0.000 1.058 33 L CA -0.612 53.858 54.840 -0.617 0.000 0.809 33 L CB 0.760 42.275 42.059 -0.905 0.000 1.179 33 L HN 0.671 nan 8.230 nan 0.000 0.429 38 G N 0.490 109.056 108.800 -0.390 0.000 2.218 38 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.216 38 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.216 38 G C -0.200 174.675 174.900 -0.041 0.000 0.994 38 G CA 0.564 45.563 45.100 -0.168 0.000 0.637 38 G HN 1.917 nan 8.290 nan 0.000 0.505 39 Y N -2.383 117.889 120.300 -0.047 0.000 2.774 39 Y HA 0.699 5.248 4.550 -0.000 0.000 0.346 39 Y C -0.473 175.407 175.900 -0.033 0.000 1.222 39 Y CA -1.384 56.685 58.100 -0.052 0.000 1.088 39 Y CB 0.085 38.518 38.460 -0.046 0.000 1.354 39 Y HN 0.420 nan 8.280 nan 0.000 0.455 40 H N 1.780 120.841 119.070 -0.016 0.000 2.722 40 H HA 0.392 4.948 4.556 -0.000 0.000 0.328 40 H C -0.170 175.208 175.328 0.083 0.000 1.067 40 H CA 0.004 55.965 56.048 -0.146 0.000 1.447 40 H CB 0.675 30.286 29.762 -0.252 0.000 1.469 40 H HN 0.660 nan 8.280 nan 0.000 0.544 41 F N 1.089 120.639 119.950 -0.668 0.000 2.871 41 F HA 0.460 4.986 4.527 -0.000 0.000 0.344 41 F C -0.773 174.775 175.800 -0.419 0.000 1.078 41 F CA -0.763 57.023 58.000 -0.358 0.000 1.149 41 F CB -0.125 38.813 39.000 -0.104 0.000 1.087 41 F HN 0.510 nan 8.300 nan 0.000 0.557 42 c N 0.213 118.104 118.600 -1.181 0.000 3.253 42 c HA 0.734 5.304 4.570 -0.000 0.000 0.342 42 c C 0.508 174.347 174.090 -0.417 0.000 1.306 42 c CA -0.524 55.438 56.329 -0.612 0.000 1.207 42 c CB 1.163 43.359 42.510 -0.523 0.000 1.479 42 c HN 0.729 nan 8.230 nan 0.000 0.469 43 G N -0.276 108.495 108.800 -0.048 0.000 2.705 43 G HA2 0.877 4.837 3.960 -0.000 0.000 0.299 43 G HA3 0.877 4.837 3.960 -0.000 0.000 0.299 43 G C -0.379 174.539 174.900 0.031 0.000 1.315 43 G CA 0.097 45.274 45.100 0.128 0.000 1.045 43 G HN 1.539 nan 8.290 nan 0.000 0.517 44 G N -1.809 107.049 108.800 0.096 0.000 2.506 44 G HA2 0.523 4.483 3.960 -0.000 0.000 0.292 44 G HA3 0.523 4.483 3.960 -0.000 0.000 0.292 44 G C -1.412 173.573 174.900 0.142 0.000 1.425 44 G CA -0.284 44.866 45.100 0.084 0.000 0.788 44 G HN 0.871 nan 8.290 nan 0.000 0.490 45 S N -0.657 115.132 115.700 0.148 0.000 2.532 45 S HA 0.540 5.010 4.470 -0.000 0.000 0.299 45 S C -0.824 173.878 174.600 0.170 0.000 1.105 45 S CA -0.508 57.810 58.200 0.196 0.000 1.018 45 S CB 1.733 65.035 63.200 0.171 0.000 1.021 45 S HN 0.773 nan 8.310 nan 0.000 0.483 46 L N 5.004 126.343 121.223 0.193 0.000 2.315 46 L HA 0.457 4.797 4.340 -0.000 0.000 0.283 46 L C 0.613 177.570 176.870 0.145 0.000 1.089 46 L CA 0.146 55.084 54.840 0.163 0.000 0.833 46 L CB 0.066 42.219 42.059 0.156 0.000 1.170 46 L HN 0.820 nan 8.230 nan 0.000 0.442 47 I N 1.244 121.898 120.570 0.139 0.000 3.854 47 I HA 0.406 4.575 4.170 -0.000 0.000 0.312 47 I C -0.167 176.012 176.117 0.102 0.000 1.273 47 I CA -0.138 61.222 61.300 0.101 0.000 1.298 47 I CB -0.089 37.963 38.000 0.086 0.000 1.071 47 I HN 0.705 nan 8.210 nan 0.000 0.428 48 N N -0.495 118.290 118.700 0.142 0.000 3.127 48 N HA 0.060 4.800 4.740 -0.000 0.000 0.239 48 N C 0.441 176.035 175.510 0.141 0.000 1.407 48 N CA -0.087 53.043 53.050 0.134 0.000 0.891 48 N CB 0.870 39.443 38.487 0.143 0.000 1.447 48 N HN -0.061 nan 8.380 nan 0.000 0.507 49 S N -0.584 115.179 115.700 0.106 0.000 2.444 49 S HA -0.319 4.151 4.470 -0.000 0.000 0.244 49 S C 1.019 175.651 174.600 0.053 0.000 1.025 49 S CA 1.881 60.126 58.200 0.075 0.000 0.995 49 S CB -0.375 62.858 63.200 0.056 0.000 0.781 49 S HN 0.731 nan 8.310 nan 0.000 0.496 50 Q N -1.407 118.442 119.800 0.081 0.000 2.164 50 Q HA 0.328 4.667 4.340 -0.000 0.000 0.226 50 Q C -1.247 174.590 176.000 -0.272 0.000 0.813 50 Q CA -0.437 55.317 55.803 -0.081 0.000 0.978 50 Q CB 0.714 29.384 28.738 -0.114 0.000 1.149 50 Q HN 0.676 nan 8.270 nan 0.000 0.489 51 W N -0.263 121.042 121.300 0.008 0.000 2.819 51 W HA 0.603 5.262 4.660 -0.000 0.000 0.337 51 W C -0.981 175.550 176.519 0.021 0.000 1.077 51 W CA -0.673 56.675 57.345 0.005 0.000 1.226 51 W CB 1.557 31.010 29.460 -0.012 0.000 1.419 51 W HN -0.349 nan 8.180 nan 0.000 0.502 52 V N 3.290 123.359 119.914 0.259 0.000 2.656 52 V HA 0.521 4.641 4.120 -0.000 0.000 0.307 52 V C -0.592 175.621 176.094 0.198 0.000 1.051 52 V CA -1.128 61.279 62.300 0.178 0.000 0.893 52 V CB 1.778 33.657 31.823 0.095 0.000 0.999 52 V HN 0.289 nan 8.190 nan 0.000 0.426 53 V N 3.572 123.584 119.914 0.164 0.000 2.427 53 V HA 0.762 4.882 4.120 -0.000 0.000 0.286 53 V C 0.220 176.383 176.094 0.115 0.000 1.034 53 V CA 0.200 62.592 62.300 0.153 0.000 0.893 53 V CB 1.575 33.482 31.823 0.140 0.000 0.982 53 V HN 0.980 nan 8.190 nan 0.000 0.452 54 S N 2.764 118.523 115.700 0.097 0.000 2.880 54 S HA 0.868 5.338 4.470 -0.000 0.000 0.308 54 S C -0.713 173.892 174.600 0.009 0.000 1.195 54 S CA 0.097 58.323 58.200 0.044 0.000 0.866 54 S CB 1.656 64.864 63.200 0.014 0.000 1.254 54 S HN 1.130 nan 8.310 nan 0.000 0.571 55 A N 0.532 123.317 122.820 -0.058 0.000 2.304 55 A HA 0.773 5.093 4.320 -0.000 0.000 0.301 55 A C 1.128 178.602 177.584 -0.183 0.000 1.132 55 A CA 0.144 52.110 52.037 -0.119 0.000 0.819 55 A CB 0.521 19.405 19.000 -0.194 0.000 1.094 55 A HN 1.341 nan 8.150 nan 0.000 0.492 56 A N 0.991 123.649 122.820 -0.271 0.000 1.930 56 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 56 A C 1.777 179.092 177.584 -0.447 0.000 1.175 56 A CA 1.728 53.470 52.037 -0.492 0.000 0.627 56 A CB -1.007 17.338 19.000 -1.092 0.000 0.815 56 A HN 1.094 nan 8.150 nan 0.000 0.443 57 H N -1.882 116.995 119.070 -0.321 0.000 2.545 57 H HA -0.040 4.516 4.556 -0.000 0.000 0.282 57 H C 1.430 176.799 175.328 0.068 0.000 1.020 57 H CA 1.319 57.353 56.048 -0.023 0.000 1.243 57 H CB -0.624 29.219 29.762 0.134 0.000 1.377 57 H HN 0.401 nan 8.280 nan 0.000 0.581 58 c N 0.859 119.303 118.600 -0.259 0.000 2.618 58 c HA 0.059 4.629 4.570 -0.000 0.000 0.264 58 c C 0.993 175.144 174.090 0.102 0.000 1.334 58 c CA -0.626 55.679 56.329 -0.040 0.000 1.731 58 c CB -2.018 40.450 42.510 -0.070 0.000 1.852 58 c HN 0.587 nan 8.230 nan 0.000 0.566 59 Y N 3.049 123.331 120.300 -0.030 0.000 2.904 59 Y HA 0.158 4.707 4.550 -0.000 0.000 0.336 59 Y C 0.354 176.236 175.900 -0.030 0.000 1.263 59 Y CA 1.172 59.266 58.100 -0.011 0.000 1.547 59 Y CB 0.106 38.546 38.460 -0.034 0.000 1.272 59 Y HN 0.290 nan 8.280 nan 0.000 0.596 60 K N 3.480 123.168 120.400 -1.187 0.000 2.587 60 K HA 0.414 4.733 4.320 -0.000 0.000 0.276 60 K C -1.401 174.643 176.600 -0.926 0.000 0.956 60 K CA -0.601 55.139 56.287 -0.912 0.000 0.857 60 K CB 1.370 33.490 32.500 -0.633 0.000 1.431 60 K HN 0.697 nan 8.250 nan 0.000 0.420 61 S N 0.358 115.733 115.700 -0.542 0.000 2.616 61 S HA 0.602 5.072 4.470 -0.000 0.000 0.277 61 S C 0.728 175.209 174.600 -0.198 0.000 1.234 61 S CA 0.314 58.348 58.200 -0.278 0.000 1.028 61 S CB 1.286 64.429 63.200 -0.095 0.000 0.988 61 S HN 1.193 nan 8.310 nan 0.000 0.522 62 G N 1.294 110.018 108.800 -0.128 0.000 2.198 62 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.257 62 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.257 62 G C -0.083 174.748 174.900 -0.115 0.000 1.042 62 G CA 0.070 45.107 45.100 -0.106 0.000 0.791 62 G HN 0.834 nan 8.290 nan 0.000 0.502 63 I N 0.134 120.639 120.570 -0.109 0.000 2.588 63 I HA 0.212 4.382 4.170 -0.000 0.000 0.283 63 I C 0.826 176.888 176.117 -0.091 0.000 1.119 63 I CA 0.139 61.396 61.300 -0.072 0.000 1.419 63 I CB 1.301 39.281 38.000 -0.033 0.000 1.394 63 I HN 0.276 nan 8.210 nan 0.000 0.562 64 Q N 6.038 125.766 119.800 -0.120 0.000 2.348 64 Q HA 0.382 4.722 4.340 -0.000 0.000 0.265 64 Q C -1.448 174.439 176.000 -0.189 0.000 0.998 64 Q CA -0.696 55.018 55.803 -0.148 0.000 0.831 64 Q CB 1.706 30.331 28.738 -0.188 0.000 1.251 64 Q HN 0.499 nan 8.270 nan 0.000 0.456 65 V N 5.220 125.053 119.914 -0.136 0.000 2.488 65 V HA 0.313 4.433 4.120 -0.000 0.000 0.277 65 V C 0.097 176.121 176.094 -0.117 0.000 1.046 65 V CA -0.096 62.129 62.300 -0.125 0.000 0.986 65 V CB 0.890 32.671 31.823 -0.069 0.000 0.989 65 V HN 0.708 nan 8.190 nan 0.000 0.475 66 R N 5.086 125.490 120.500 -0.161 0.000 2.310 66 R HA 0.652 4.992 4.340 -0.000 0.000 0.324 66 R C -1.226 175.085 176.300 0.020 0.000 0.955 66 R CA -0.635 55.398 56.100 -0.110 0.000 0.830 66 R CB 1.341 31.418 30.300 -0.372 0.000 1.154 66 R HN 0.482 nan 8.270 nan 0.000 0.458 70 E N 0.133 120.430 120.200 0.162 0.000 2.283 70 E HA 0.473 4.823 4.350 -0.000 0.000 0.271 70 E C -0.065 176.717 176.600 0.304 0.000 1.031 70 E CA -0.371 56.140 56.400 0.184 0.000 0.868 70 E CB 2.647 32.386 29.700 0.066 0.000 1.094 70 E HN 0.157 nan 8.360 nan 0.000 0.401 71 D N 0.118 120.676 120.400 0.263 0.000 2.957 71 D HA -0.066 4.574 4.640 -0.000 0.000 0.175 71 D C -0.223 176.280 176.300 0.337 0.000 1.502 71 D CA -0.131 54.043 54.000 0.290 0.000 1.524 71 D CB 0.152 41.037 40.800 0.141 0.000 1.300 71 D HN 0.242 nan 8.370 nan 0.000 0.241 72 N N 1.597 120.399 118.700 0.170 0.000 2.482 72 N HA 0.088 4.827 4.740 -0.000 0.000 0.242 72 N C 1.313 176.833 175.510 0.016 0.000 1.100 72 N CA -0.081 53.038 53.050 0.115 0.000 0.946 72 N CB 0.221 38.753 38.487 0.074 0.000 1.227 72 N HN 0.462 nan 8.380 nan 0.000 0.508 73 I N -0.020 120.475 120.570 -0.124 0.000 3.010 73 I HA -0.116 4.054 4.170 -0.000 0.000 0.271 73 I C 0.648 176.672 176.117 -0.154 0.000 1.293 73 I CA 0.770 61.887 61.300 -0.305 0.000 1.452 73 I CB -0.103 37.456 38.000 -0.734 0.000 1.082 73 I HN 0.213 nan 8.210 nan 0.000 0.484 74 N N 1.280 119.942 118.700 -0.064 0.000 2.482 74 N HA 0.115 4.855 4.740 -0.000 0.000 0.179 74 N C 0.685 176.202 175.510 0.012 0.000 1.039 74 N CA 0.929 53.966 53.050 -0.021 0.000 0.884 74 N CB 0.792 39.278 38.487 -0.003 0.000 1.113 74 N HN 0.405 nan 8.380 nan 0.000 0.440 75 V N -0.103 119.822 119.914 0.019 0.000 2.532 75 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 75 V C 0.444 176.556 176.094 0.030 0.000 1.041 75 V CA -0.931 61.384 62.300 0.026 0.000 0.926 75 V CB 1.801 33.639 31.823 0.025 0.000 0.992 75 V HN -0.218 nan 8.190 nan 0.000 0.457 76 V N 4.753 124.681 119.914 0.023 0.000 2.529 76 V HA 0.196 4.316 4.120 -0.000 0.000 0.292 76 V C 1.072 177.169 176.094 0.004 0.000 1.028 76 V CA 0.421 62.727 62.300 0.009 0.000 1.074 76 V CB 0.238 32.052 31.823 -0.015 0.000 0.958 76 V HN 1.106 nan 8.190 nan 0.000 0.481 77 E N 3.185 123.388 120.200 0.005 0.000 2.514 77 E HA 0.286 4.636 4.350 -0.000 0.000 0.215 77 E C 1.509 178.106 176.600 -0.005 0.000 0.946 77 E CA 0.610 57.014 56.400 0.008 0.000 1.038 77 E CB 1.055 30.770 29.700 0.026 0.000 1.069 77 E HN 1.052 nan 8.360 nan 0.000 0.503 78 G N 1.853 110.639 108.800 -0.024 0.000 2.195 78 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.224 78 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.224 78 G C 0.703 175.583 174.900 -0.034 0.000 0.990 78 G CA 0.080 45.159 45.100 -0.035 0.000 0.639 78 G HN 0.164 nan 8.290 nan 0.000 0.514 79 N N 1.171 119.861 118.700 -0.017 0.000 2.187 79 N HA 0.106 4.846 4.740 -0.000 0.000 0.212 79 N C 0.375 175.884 175.510 -0.002 0.000 1.152 79 N CA 0.408 53.454 53.050 -0.007 0.000 0.872 79 N CB 0.571 39.066 38.487 0.013 0.000 1.025 79 N HN 0.785 nan 8.380 nan 0.000 0.514 80 E N 1.057 121.245 120.200 -0.020 0.000 2.349 80 E HA 0.158 4.508 4.350 -0.000 0.000 0.265 80 E C -0.518 176.045 176.600 -0.062 0.000 1.064 80 E CA 0.054 56.462 56.400 0.014 0.000 0.886 80 E CB 1.093 30.849 29.700 0.093 0.000 1.036 80 E HN 0.070 nan 8.360 nan 0.000 0.413 81 Q N 1.701 121.539 119.800 0.064 0.000 2.303 81 Q HA 0.332 4.672 4.340 -0.000 0.000 0.267 81 Q C -1.279 174.883 176.000 0.271 0.000 1.011 81 Q CA -0.591 55.242 55.803 0.049 0.000 0.740 81 Q CB 1.310 30.074 28.738 0.043 0.000 1.250 81 Q HN 0.374 nan 8.270 nan 0.000 0.458 82 F N 3.514 123.440 119.950 -0.040 0.000 2.404 82 F HA 0.495 5.022 4.527 -0.000 0.000 0.358 82 F C 0.223 175.994 175.800 -0.049 0.000 1.120 82 F CA -1.173 56.797 58.000 -0.050 0.000 1.144 82 F CB 0.414 39.382 39.000 -0.054 0.000 1.133 82 F HN 0.349 nan 8.300 nan 0.000 0.495 83 I N 2.212 122.851 120.570 0.116 0.000 2.533 83 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 83 I C -0.009 176.098 176.117 -0.017 0.000 1.056 83 I CA -0.611 60.709 61.300 0.033 0.000 1.057 83 I CB 2.142 40.145 38.000 0.006 0.000 1.240 83 I HN 0.329 nan 8.210 nan 0.000 0.423 84 S N 3.491 119.175 115.700 -0.027 0.000 2.593 84 S HA 0.459 4.929 4.470 -0.000 0.000 0.269 84 S C 0.253 174.809 174.600 -0.073 0.000 1.334 84 S CA -0.656 57.513 58.200 -0.052 0.000 1.015 84 S CB 1.244 64.418 63.200 -0.043 0.000 0.912 84 S HN 0.700 nan 8.310 nan 0.000 0.541 85 A N 1.693 124.466 122.820 -0.078 0.000 2.269 85 A HA 0.444 4.764 4.320 -0.000 0.000 0.302 85 A C 1.202 178.735 177.584 -0.085 0.000 1.266 85 A CA -0.479 51.502 52.037 -0.092 0.000 0.894 85 A CB 0.073 19.029 19.000 -0.072 0.000 1.147 85 A HN 0.859 nan 8.150 nan 0.000 0.537 86 S N 2.424 118.055 115.700 -0.115 0.000 2.446 86 S HA 0.099 4.569 4.470 -0.000 0.000 0.225 86 S C 0.616 175.173 174.600 -0.071 0.000 1.016 86 S CA 0.664 58.808 58.200 -0.093 0.000 0.943 86 S CB -0.108 63.023 63.200 -0.115 0.000 0.786 86 S HN 0.666 nan 8.310 nan 0.000 0.508 87 K N 0.299 120.642 120.400 -0.096 0.000 2.498 87 K HA 0.589 4.909 4.320 -0.000 0.000 0.254 87 K C -1.620 174.993 176.600 0.021 0.000 0.933 87 K CA -0.446 55.825 56.287 -0.027 0.000 0.806 87 K CB 2.334 34.812 32.500 -0.038 0.000 1.301 87 K HN -0.035 nan 8.250 nan 0.000 0.432 88 S N 2.329 118.106 115.700 0.129 0.000 2.524 88 S HA 0.387 4.857 4.470 -0.000 0.000 0.227 88 S C -0.519 174.225 174.600 0.240 0.000 1.304 88 S CA -0.639 57.689 58.200 0.214 0.000 1.185 88 S CB 0.100 63.479 63.200 0.298 0.000 1.104 88 S HN 0.404 nan 8.310 nan 0.000 0.475 89 I N 2.901 123.612 120.570 0.236 0.000 2.301 89 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 89 I C -0.052 176.230 176.117 0.275 0.000 1.046 89 I CA -0.646 60.789 61.300 0.226 0.000 1.282 89 I CB 1.004 39.145 38.000 0.234 0.000 1.409 89 I HN 0.196 nan 8.210 nan 0.000 0.484 90 V N 5.988 125.994 119.914 0.153 0.000 2.607 90 V HA 0.083 4.203 4.120 -0.000 0.000 0.289 90 V C 0.646 176.829 176.094 0.148 0.000 1.053 90 V CA -0.538 61.819 62.300 0.095 0.000 0.996 90 V CB 1.147 32.926 31.823 -0.073 0.000 0.995 90 V HN 0.596 nan 8.190 nan 0.000 0.476 91 H N 7.809 126.817 119.070 -0.104 0.000 3.034 91 H HA 0.038 4.594 4.556 -0.000 0.000 0.324 91 H C -1.402 173.849 175.328 -0.129 0.000 1.015 91 H CA -1.138 54.664 56.048 -0.409 0.000 1.429 91 H CB 1.580 30.888 29.762 -0.757 0.000 1.429 91 H HN 0.416 nan 8.280 nan 0.000 0.585 92 P HA -0.109 nan 4.420 nan 0.000 0.220 92 P C 0.608 177.971 177.300 0.106 0.000 1.144 92 P CA 0.934 64.027 63.100 -0.011 0.000 0.800 92 P CB 0.415 32.081 31.700 -0.056 0.000 0.772 93 S N -1.661 114.217 115.700 0.298 0.000 2.574 93 S HA 0.106 4.576 4.470 -0.000 0.000 0.242 93 S C 0.137 174.811 174.600 0.123 0.000 0.982 93 S CA -0.656 57.655 58.200 0.185 0.000 0.977 93 S CB -0.938 62.363 63.200 0.169 0.000 0.814 93 S HN 0.210 nan 8.310 nan 0.000 0.464 94 Y N 3.381 123.697 120.300 0.026 0.000 2.569 94 Y HA 0.200 4.750 4.550 -0.000 0.000 0.332 94 Y C 0.225 176.106 175.900 -0.030 0.000 1.120 94 Y CA -0.172 57.908 58.100 -0.034 0.000 1.416 94 Y CB 0.271 38.718 38.460 -0.022 0.000 1.210 94 Y HN 0.081 nan 8.280 nan 0.000 0.528 95 N N 4.228 122.561 118.700 -0.611 0.000 2.469 95 N HA 0.010 4.750 4.740 -0.000 0.000 0.253 95 N C 0.395 175.332 175.510 -0.954 0.000 0.970 95 N CA 0.251 52.932 53.050 -0.615 0.000 0.940 95 N CB 1.445 39.750 38.487 -0.303 0.000 1.128 95 N HN 0.853 nan 8.380 nan 0.000 0.503 96 S N 2.975 118.097 115.700 -0.963 0.000 2.547 96 S HA 0.003 4.473 4.470 -0.000 0.000 0.235 96 S C 0.944 175.361 174.600 -0.305 0.000 0.980 96 S CA 0.492 58.325 58.200 -0.612 0.000 0.941 96 S CB 0.052 63.105 63.200 -0.245 0.000 0.763 96 S HN 0.537 nan 8.310 nan 0.000 0.532 97 N N 1.377 119.896 118.700 -0.301 0.000 2.439 97 N HA 0.023 4.762 4.740 -0.000 0.000 0.176 97 N C 1.706 177.047 175.510 -0.280 0.000 1.029 97 N CA 1.731 54.639 53.050 -0.236 0.000 0.886 97 N CB -0.095 38.282 38.487 -0.183 0.000 1.057 97 N HN 0.775 nan 8.380 nan 0.000 0.437 98 T N -1.511 112.871 114.554 -0.286 0.000 3.022 98 T HA 0.273 4.623 4.350 -0.000 0.000 0.250 98 T C 1.008 175.512 174.700 -0.325 0.000 1.060 98 T CA -0.113 61.809 62.100 -0.297 0.000 1.013 98 T CB 0.271 69.022 68.868 -0.194 0.000 0.982 98 T HN 0.126 nan 8.240 nan 0.000 0.508 99 L N 0.475 121.538 121.223 -0.267 0.000 4.232 99 L HA -0.178 4.162 4.340 -0.000 0.000 0.415 99 L C 0.116 177.013 176.870 0.046 0.000 1.168 99 L CA 0.136 54.930 54.840 -0.077 0.000 0.966 99 L CB -2.242 39.709 42.059 -0.180 0.000 2.052 99 L HN 0.440 nan 8.230 nan 0.000 0.887 100 N N 1.782 120.463 118.700 -0.031 0.000 2.518 100 N HA 0.150 4.890 4.740 -0.000 0.000 0.266 100 N C 0.815 176.356 175.510 0.052 0.000 1.196 100 N CA 0.549 53.614 53.050 0.025 0.000 0.947 100 N CB 0.385 38.859 38.487 -0.022 0.000 1.098 100 N HN 0.234 nan 8.380 nan 0.000 0.450 101 N N 0.837 119.562 118.700 0.041 0.000 2.754 101 N HA -0.223 4.516 4.740 -0.000 0.000 0.248 101 N C -1.300 174.146 175.510 -0.107 0.000 1.093 101 N CA 0.519 53.482 53.050 -0.145 0.000 0.699 101 N CB -1.188 37.127 38.487 -0.287 0.000 1.016 101 N HN 0.670 nan 8.380 nan 0.000 0.552 102 D N 1.374 121.791 120.400 0.028 0.000 2.545 102 D HA 0.390 5.029 4.640 -0.000 0.000 0.227 102 D C 0.051 176.270 176.300 -0.134 0.000 1.150 102 D CA 0.132 54.161 54.000 0.049 0.000 1.046 102 D CB -0.225 40.706 40.800 0.219 0.000 1.098 102 D HN 0.485 nan 8.370 nan 0.000 0.502 103 I N 1.931 122.342 120.570 -0.265 0.000 2.752 103 I HA 0.449 4.618 4.170 -0.000 0.000 0.295 103 I C -1.803 174.264 176.117 -0.083 0.000 1.219 103 I CA -0.961 60.209 61.300 -0.217 0.000 1.030 103 I CB 1.794 39.534 38.000 -0.434 0.000 1.259 103 I HN 0.141 nan 8.210 nan 0.000 0.423 104 M N 7.634 127.275 119.600 0.068 0.000 2.433 104 M HA 0.535 5.015 4.480 -0.000 0.000 0.290 104 M C -2.296 174.162 176.300 0.263 0.000 1.173 104 M CA -0.623 54.788 55.300 0.186 0.000 0.905 104 M CB 2.256 34.913 32.600 0.095 0.000 1.692 104 M HN 0.537 nan 8.290 nan 0.000 0.462 105 L N 5.261 126.685 121.223 0.335 0.000 2.322 105 L HA 0.626 4.966 4.340 -0.000 0.000 0.281 105 L C -1.105 175.971 176.870 0.343 0.000 1.014 105 L CA -0.623 54.416 54.840 0.332 0.000 0.815 105 L CB 1.969 44.169 42.059 0.235 0.000 1.247 105 L HN 0.685 nan 8.230 nan 0.000 0.421 106 I N 3.576 124.317 120.570 0.285 0.000 2.436 106 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 106 I C -0.311 175.709 176.117 -0.161 0.000 1.010 106 I CA -0.631 60.719 61.300 0.084 0.000 1.098 106 I CB 2.074 40.098 38.000 0.039 0.000 1.266 106 I HN 0.500 nan 8.210 nan 0.000 0.434 107 K N 7.148 127.236 120.400 -0.519 0.000 2.185 107 K HA 0.563 4.883 4.320 -0.000 0.000 0.269 107 K C -0.909 175.381 176.600 -0.517 0.000 0.987 107 K CA -0.587 55.072 56.287 -1.048 0.000 0.865 107 K CB 1.082 32.722 32.500 -1.432 0.000 1.090 107 K HN 0.549 nan 8.250 nan 0.000 0.450 108 L N 4.515 125.476 121.223 -0.438 0.000 2.397 108 L HA 0.139 4.479 4.340 -0.000 0.000 0.271 108 L C 1.590 178.333 176.870 -0.212 0.000 1.148 108 L CA -0.153 54.545 54.840 -0.237 0.000 0.825 108 L CB 0.783 42.746 42.059 -0.160 0.000 1.117 108 L HN 0.802 nan 8.230 nan 0.000 0.456 109 K N 1.180 121.497 120.400 -0.137 0.000 2.152 109 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 109 K C 0.505 177.051 176.600 -0.090 0.000 1.048 109 K CA 1.191 57.415 56.287 -0.105 0.000 0.933 109 K CB 0.235 32.693 32.500 -0.069 0.000 0.721 109 K HN 0.767 nan 8.250 nan 0.000 0.447 110 S N -1.311 114.342 115.700 -0.079 0.000 2.569 110 S HA 0.663 5.132 4.470 -0.000 0.000 0.280 110 S C -0.760 173.807 174.600 -0.055 0.000 1.111 110 S CA -0.931 57.235 58.200 -0.057 0.000 0.887 110 S CB 1.915 65.095 63.200 -0.035 0.000 1.095 110 S HN 0.200 nan 8.310 nan 0.000 0.476 111 A N 1.519 124.316 122.820 -0.038 0.000 2.462 111 A HA 0.653 4.972 4.320 -0.000 0.000 0.243 111 A C 0.783 178.362 177.584 -0.007 0.000 1.076 111 A CA 0.007 52.032 52.037 -0.022 0.000 0.773 111 A CB -0.585 18.414 19.000 -0.002 0.000 1.010 111 A HN 1.685 nan 8.150 nan 0.000 0.493 112 A N 2.144 124.966 122.820 0.004 0.000 2.351 112 A HA 0.535 4.855 4.320 -0.000 0.000 0.257 112 A C 0.609 178.204 177.584 0.020 0.000 1.087 112 A CA -0.227 51.820 52.037 0.015 0.000 0.798 112 A CB 0.072 19.090 19.000 0.029 0.000 1.033 112 A HN 0.984 nan 8.150 nan 0.000 0.488 113 S N 1.953 117.663 115.700 0.017 0.000 2.411 113 S HA 0.325 4.795 4.470 -0.000 0.000 0.304 113 S C 0.002 174.617 174.600 0.024 0.000 1.098 113 S CA -0.274 57.936 58.200 0.016 0.000 1.068 113 S CB -0.381 62.824 63.200 0.008 0.000 1.032 113 S HN 0.488 nan 8.310 nan 0.000 0.511 114 L N 4.618 125.859 121.223 0.029 0.000 2.453 114 L HA 0.274 4.613 4.340 -0.000 0.000 0.272 114 L C 0.607 177.496 176.870 0.031 0.000 1.182 114 L CA -0.137 54.725 54.840 0.036 0.000 0.858 114 L CB -0.119 41.965 42.059 0.041 0.000 1.120 114 L HN 0.747 nan 8.230 nan 0.000 0.474 115 N N -0.767 117.953 118.700 0.033 0.000 3.588 115 N HA 0.155 4.895 4.740 -0.000 0.000 0.340 115 N C 0.246 175.775 175.510 0.032 0.000 1.609 115 N CA -0.200 52.867 53.050 0.028 0.000 0.811 115 N CB 0.389 38.889 38.487 0.021 0.000 2.184 115 N HN 0.277 nan 8.380 nan 0.000 0.577 116 S N -1.678 114.038 115.700 0.026 0.000 2.461 116 S HA 0.081 4.551 4.470 -0.000 0.000 0.228 116 S C 1.027 175.642 174.600 0.026 0.000 1.005 116 S CA 0.195 58.411 58.200 0.027 0.000 0.942 116 S CB -0.298 62.915 63.200 0.021 0.000 0.776 116 S HN 0.456 nan 8.310 nan 0.000 0.514 117 R N 0.666 121.181 120.500 0.024 0.000 2.290 117 R HA 0.376 4.716 4.340 -0.000 0.000 0.197 117 R C -0.362 175.956 176.300 0.030 0.000 0.913 117 R CA 0.197 56.311 56.100 0.023 0.000 1.040 117 R CB 0.073 30.387 30.300 0.023 0.000 0.992 117 R HN 0.377 nan 8.270 nan 0.000 0.500 118 V N 1.035 120.972 119.914 0.039 0.000 2.445 118 V HA 0.648 4.768 4.120 -0.000 0.000 0.283 118 V C -0.633 175.500 176.094 0.066 0.000 1.014 118 V CA -0.962 61.370 62.300 0.054 0.000 0.852 118 V CB 1.443 33.297 31.823 0.051 0.000 1.021 118 V HN 0.203 nan 8.190 nan 0.000 0.435 119 A N 3.271 126.146 122.820 0.091 0.000 2.556 119 A HA 0.954 5.274 4.320 -0.000 0.000 0.294 119 A C -0.102 177.576 177.584 0.157 0.000 1.091 119 A CA -0.393 51.710 52.037 0.110 0.000 0.704 119 A CB 2.072 21.137 19.000 0.108 0.000 1.300 119 A HN 1.000 nan 8.150 nan 0.000 0.406 120 S N 0.338 116.115 115.700 0.128 0.000 2.586 120 S HA 0.645 5.115 4.470 -0.000 0.000 0.274 120 S C -0.237 174.419 174.600 0.093 0.000 1.281 120 S CA -0.355 57.920 58.200 0.125 0.000 1.035 120 S CB 0.966 64.221 63.200 0.091 0.000 0.962 120 S HN 1.223 nan 8.310 nan 0.000 0.512 121 I N 2.512 123.098 120.570 0.027 0.000 2.392 121 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 121 I C 0.282 176.346 176.117 -0.087 0.000 0.985 121 I CA -0.110 61.102 61.300 -0.146 0.000 1.221 121 I CB 1.736 39.414 38.000 -0.536 0.000 1.366 121 I HN 0.939 nan 8.210 nan 0.000 0.467 122 S N 6.971 122.624 115.700 -0.079 0.000 2.603 122 S HA 0.555 5.025 4.470 -0.000 0.000 0.268 122 S C -0.026 174.546 174.600 -0.047 0.000 1.317 122 S CA -0.832 57.342 58.200 -0.043 0.000 1.012 122 S CB 0.644 63.827 63.200 -0.029 0.000 0.926 122 S HN 0.595 nan 8.310 nan 0.000 0.539 123 L N 2.212 123.423 121.223 -0.020 0.000 2.418 123 L HA 0.442 4.782 4.340 -0.000 0.000 0.265 123 L C -1.838 175.028 176.870 -0.007 0.000 1.143 123 L CA -2.225 52.613 54.840 -0.003 0.000 0.809 123 L CB 0.394 42.461 42.059 0.014 0.000 1.124 123 L HN 0.528 nan 8.230 nan 0.000 0.456 124 P HA 0.137 nan 4.420 nan 0.000 0.274 124 P C -0.710 176.589 177.300 -0.002 0.000 1.231 124 P CA -0.298 62.798 63.100 -0.006 0.000 0.790 124 P CB 1.071 32.769 31.700 -0.003 0.000 0.951 128 c N 2.382 120.956 118.600 -0.044 0.000 2.652 128 c HA 0.760 5.330 4.570 -0.000 0.000 0.412 128 c C 1.504 175.537 174.090 -0.096 0.000 1.294 128 c CA 0.263 56.551 56.329 -0.067 0.000 2.127 128 c CB -0.375 42.098 42.510 -0.062 0.000 2.691 128 c HN 1.123 nan 8.230 nan 0.000 0.615 129 A N 3.077 125.807 122.820 -0.150 0.000 2.354 129 A HA 0.586 4.905 4.320 -0.000 0.000 0.269 129 A C 0.509 177.984 177.584 -0.183 0.000 1.109 129 A CA -0.162 51.772 52.037 -0.172 0.000 0.800 129 A CB 0.285 19.146 19.000 -0.232 0.000 1.045 129 A HN 1.072 nan 8.150 nan 0.000 0.489 133 G N 0.461 109.214 108.800 -0.079 0.000 2.268 133 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.240 133 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.240 133 G C 0.630 175.483 174.900 -0.078 0.000 1.010 133 G CA 0.673 45.731 45.100 -0.070 0.000 0.618 133 G HN 1.870 nan 8.290 nan 0.000 0.516 134 T N 2.349 116.843 114.554 -0.099 0.000 2.849 134 T HA 0.339 4.689 4.350 -0.000 0.000 0.289 134 T C 0.510 175.156 174.700 -0.091 0.000 1.010 134 T CA 0.771 62.811 62.100 -0.100 0.000 1.161 134 T CB 0.667 69.452 68.868 -0.138 0.000 0.989 134 T HN 0.516 nan 8.240 nan 0.000 0.523 135 Q N 1.771 121.535 119.800 -0.061 0.000 2.256 135 Q HA 0.489 4.829 4.340 -0.000 0.000 0.254 135 Q C -0.486 175.494 176.000 -0.033 0.000 0.916 135 Q CA -0.562 55.217 55.803 -0.040 0.000 0.932 135 Q CB 0.831 29.560 28.738 -0.014 0.000 1.207 135 Q HN 0.725 nan 8.270 nan 0.000 0.426 136 c N 1.408 119.992 118.600 -0.025 0.000 3.259 136 c HA 0.699 5.269 4.570 -0.000 0.000 0.328 136 c C -1.184 172.918 174.090 0.020 0.000 1.425 136 c CA -0.938 55.383 56.329 -0.015 0.000 1.465 136 c CB 1.159 43.641 42.510 -0.046 0.000 1.890 136 c HN 0.754 nan 8.230 nan 0.000 0.450 137 L N 1.577 122.819 121.223 0.031 0.000 2.356 137 L HA 0.786 5.125 4.340 -0.000 0.000 0.277 137 L C -1.036 175.855 176.870 0.034 0.000 0.996 137 L CA -0.206 54.665 54.840 0.052 0.000 0.822 137 L CB 0.713 42.823 42.059 0.085 0.000 1.256 137 L HN 0.611 nan 8.230 nan 0.000 0.413 138 I N 4.017 124.594 120.570 0.011 0.000 2.509 138 I HA 0.665 4.835 4.170 -0.000 0.000 0.293 138 I C -0.428 175.665 176.117 -0.040 0.000 1.020 138 I CA -0.377 60.927 61.300 0.006 0.000 1.088 138 I CB 2.090 40.100 38.000 0.017 0.000 1.267 138 I HN 0.744 nan 8.210 nan 0.000 0.430 139 S N 3.142 118.811 115.700 -0.051 0.000 2.618 139 S HA 1.016 5.485 4.470 -0.000 0.000 0.277 139 S C -0.498 173.995 174.600 -0.178 0.000 1.138 139 S CA -0.786 57.310 58.200 -0.173 0.000 0.844 139 S CB 2.564 65.611 63.200 -0.254 0.000 1.127 139 S HN 1.129 nan 8.310 nan 0.000 0.474 140 G N -0.528 108.074 108.800 -0.330 0.000 2.316 140 G HA2 0.389 4.349 3.960 -0.000 0.000 0.296 140 G HA3 0.389 4.349 3.960 -0.000 0.000 0.296 140 G C -1.577 173.099 174.900 -0.373 0.000 1.399 140 G CA -0.818 44.110 45.100 -0.285 0.000 0.833 140 G HN 0.640 nan 8.290 nan 0.000 0.565 141 W N 1.330 122.571 121.300 -0.099 0.000 3.015 141 W HA 0.410 5.070 4.660 -0.001 0.000 0.429 141 W C 1.036 177.573 176.519 0.029 0.000 0.976 141 W CA -0.187 57.060 57.345 -0.163 0.000 2.086 141 W CB 0.867 30.004 29.460 -0.538 0.000 1.125 141 W HN 0.817 nan 8.180 nan 0.000 0.721 142 G N 1.255 110.223 108.800 0.281 0.000 2.653 142 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.265 142 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.265 142 G C 0.058 175.152 174.900 0.324 0.000 1.237 142 G CA -0.388 44.923 45.100 0.352 0.000 0.946 142 G HN 0.013 nan 8.290 nan 0.000 0.522 143 N N -1.032 117.848 118.700 0.299 0.000 2.407 143 N HA 0.015 4.755 4.740 -0.000 0.000 0.250 143 N C 1.314 176.838 175.510 0.023 0.000 1.236 143 N CA 0.820 53.881 53.050 0.019 0.000 0.879 143 N CB 0.857 39.298 38.487 -0.076 0.000 1.088 143 N HN 0.461 nan 8.380 nan 0.000 0.450 144 T N -0.739 113.801 114.554 -0.025 0.000 3.134 144 T HA 0.281 4.631 4.350 -0.000 0.000 0.260 144 T C 0.169 174.858 174.700 -0.017 0.000 1.027 144 T CA -0.128 61.969 62.100 -0.005 0.000 0.913 144 T CB -0.088 68.781 68.868 0.002 0.000 1.046 144 T HN 0.349 nan 8.240 nan 0.000 0.553 145 K N 1.417 121.795 120.400 -0.036 0.000 2.292 145 K HA 0.434 4.754 4.320 -0.000 0.000 0.257 145 K C 0.798 177.390 176.600 -0.014 0.000 0.940 145 K CA -0.362 55.908 56.287 -0.029 0.000 0.811 145 K CB 1.852 34.323 32.500 -0.049 0.000 1.120 145 K HN 0.153 nan 8.250 nan 0.000 0.428 146 S N 0.227 115.927 115.700 -0.001 0.000 2.453 146 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 146 S C 0.817 175.421 174.600 0.007 0.000 1.005 146 S CA 0.158 58.364 58.200 0.011 0.000 0.949 146 S CB 0.151 63.360 63.200 0.014 0.000 0.774 146 S HN 0.362 nan 8.310 nan 0.000 0.510 147 S N -0.202 115.496 115.700 -0.003 0.000 2.677 147 S HA 0.622 5.091 4.470 -0.000 0.000 0.283 147 S C -0.050 174.540 174.600 -0.018 0.000 1.159 147 S CA 0.191 58.388 58.200 -0.005 0.000 1.001 147 S CB 0.739 63.938 63.200 -0.001 0.000 1.032 147 S HN 1.418 nan 8.310 nan 0.000 0.487 148 G N 2.929 111.716 108.800 -0.022 0.000 2.610 148 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.304 148 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.304 148 G C -0.741 174.115 174.900 -0.074 0.000 1.309 148 G CA -0.314 44.764 45.100 -0.038 0.000 0.906 148 G HN 1.084 nan 8.290 nan 0.000 0.521 149 T N -0.096 114.392 114.554 -0.110 0.000 2.881 149 T HA 0.703 5.053 4.350 -0.000 0.000 0.290 149 T C -0.511 174.031 174.700 -0.264 0.000 1.000 149 T CA 0.302 62.264 62.100 -0.231 0.000 0.978 149 T CB 1.719 70.446 68.868 -0.235 0.000 0.997 149 T HN 1.559 nan 8.240 nan 0.000 0.443 150 S N 2.488 117.963 115.700 -0.376 0.000 2.536 150 S HA 0.468 4.938 4.470 -0.000 0.000 0.246 150 S C -1.647 172.799 174.600 -0.256 0.000 1.077 150 S CA -0.631 57.424 58.200 -0.241 0.000 1.091 150 S CB 0.139 63.278 63.200 -0.103 0.000 1.148 150 S HN 0.517 nan 8.310 nan 0.000 0.447 151 Y N 4.803 125.139 120.300 0.061 0.000 2.313 151 Y HA 0.477 5.027 4.550 -0.000 0.000 0.332 151 Y C -1.456 174.490 175.900 0.077 0.000 1.071 151 Y CA -1.748 56.401 58.100 0.082 0.000 1.169 151 Y CB 0.540 39.056 38.460 0.093 0.000 1.192 151 Y HN 0.467 nan 8.280 nan 0.000 0.487 152 P HA 0.184 nan 4.420 nan 0.000 0.279 152 P C -0.445 176.981 177.300 0.210 0.000 1.252 152 P CA -0.339 62.868 63.100 0.180 0.000 0.811 152 P CB 1.859 33.642 31.700 0.139 0.000 1.035 153 D N -0.491 120.007 120.400 0.162 0.000 2.240 153 D HA 0.019 4.659 4.640 -0.000 0.000 0.206 153 D C 0.864 177.301 176.300 0.229 0.000 0.963 153 D CA 0.952 55.037 54.000 0.141 0.000 0.863 153 D CB 0.228 41.083 40.800 0.092 0.000 0.973 153 D HN 0.272 nan 8.370 nan 0.000 0.501 154 V N -0.559 119.492 119.914 0.229 0.000 2.850 154 V HA 0.443 4.563 4.120 -0.000 0.000 0.315 154 V C -0.008 176.146 176.094 0.100 0.000 1.064 154 V CA -1.308 61.134 62.300 0.237 0.000 0.979 154 V CB 1.900 33.785 31.823 0.102 0.000 1.039 154 V HN -0.128 nan 8.190 nan 0.000 0.452 155 L N 3.071 124.221 121.223 -0.122 0.000 2.455 155 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 155 L C 0.193 176.792 176.870 -0.453 0.000 1.174 155 L CA 0.687 55.080 54.840 -0.745 0.000 0.869 155 L CB -0.142 41.446 42.059 -0.786 0.000 1.130 155 L HN 0.734 nan 8.230 nan 0.000 0.474 156 K N 4.006 124.120 120.400 -0.477 0.000 2.156 156 K HA 0.515 4.835 4.320 -0.000 0.000 0.254 156 K C -0.979 175.366 176.600 -0.425 0.000 0.950 156 K CA -0.385 55.691 56.287 -0.352 0.000 0.849 156 K CB 1.621 33.989 32.500 -0.220 0.000 1.100 156 K HN 0.633 nan 8.250 nan 0.000 0.434 157 c N 1.685 119.935 118.600 -0.583 0.000 2.707 157 c HA 0.702 5.272 4.570 -0.000 0.000 0.313 157 c C -0.992 172.738 174.090 -0.599 0.000 1.209 157 c CA -0.819 55.104 56.329 -0.676 0.000 1.635 157 c CB 1.370 43.303 42.510 -0.961 0.000 2.206 157 c HN 0.753 nan 8.230 nan 0.000 0.485 158 L N 2.902 123.982 121.223 -0.239 0.000 2.505 158 L HA 0.525 4.864 4.340 -0.000 0.000 0.266 158 L C -1.173 175.774 176.870 0.130 0.000 0.954 158 L CA -0.170 54.680 54.840 0.017 0.000 0.852 158 L CB 1.206 43.293 42.059 0.046 0.000 1.282 158 L HN 0.466 nan 8.230 nan 0.000 0.403 159 K N 4.009 124.554 120.400 0.242 0.000 2.258 159 K HA 0.849 5.169 4.320 -0.000 0.000 0.284 159 K C -0.705 176.037 176.600 0.237 0.000 1.051 159 K CA -0.169 56.241 56.287 0.205 0.000 0.923 159 K CB 1.546 34.167 32.500 0.203 0.000 1.046 159 K HN 0.753 nan 8.250 nan 0.000 0.474 160 A N 4.799 127.698 122.820 0.130 0.000 2.574 160 A HA 0.657 4.976 4.320 -0.000 0.000 0.297 160 A C -2.803 174.731 177.584 -0.084 0.000 1.062 160 A CA -1.287 50.774 52.037 0.041 0.000 0.686 160 A CB 2.067 21.105 19.000 0.063 0.000 1.285 160 A HN 0.417 nan 8.150 nan 0.000 0.403 161 P HA 0.576 nan 4.420 nan 0.000 0.290 161 P C -0.719 176.500 177.300 -0.135 0.000 1.283 161 P CA -0.483 62.523 63.100 -0.157 0.000 0.869 161 P CB 1.203 32.800 31.700 -0.172 0.000 1.100 162 I N 2.163 122.668 120.570 -0.109 0.000 2.496 162 I HA 0.120 4.290 4.170 -0.000 0.000 0.285 162 I C 0.856 176.943 176.117 -0.049 0.000 1.080 162 I CA -0.352 60.905 61.300 -0.071 0.000 1.404 162 I CB 0.209 38.060 38.000 -0.249 0.000 1.403 162 I HN 0.124 nan 8.210 nan 0.000 0.539 163 L N 5.165 126.404 121.223 0.027 0.000 2.399 163 L HA 0.303 4.643 4.340 -0.000 0.000 0.265 163 L C 0.745 177.630 176.870 0.025 0.000 1.089 163 L CA -0.610 54.238 54.840 0.013 0.000 0.802 163 L CB 1.188 43.268 42.059 0.036 0.000 1.180 163 L HN 0.679 nan 8.230 nan 0.000 0.454 164 S N -1.082 114.624 115.700 0.011 0.000 2.573 164 S HA -0.071 4.399 4.470 -0.000 0.000 0.277 164 S C 0.601 175.226 174.600 0.040 0.000 1.346 164 S CA -0.373 57.835 58.200 0.014 0.000 1.034 164 S CB 0.946 64.150 63.200 0.007 0.000 0.879 164 S HN 0.747 nan 8.310 nan 0.000 0.528 165 D N 1.394 121.817 120.400 0.039 0.000 2.144 165 D HA -0.131 4.508 4.640 -0.000 0.000 0.199 165 D C 2.033 178.367 176.300 0.055 0.000 0.984 165 D CA 1.715 55.750 54.000 0.058 0.000 0.834 165 D CB -0.396 40.432 40.800 0.046 0.000 0.955 165 D HN 0.559 nan 8.370 nan 0.000 0.465 166 S N -1.010 114.713 115.700 0.038 0.000 2.359 166 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 166 S C 2.118 176.741 174.600 0.038 0.000 1.039 166 S CA 1.992 60.212 58.200 0.033 0.000 1.042 166 S CB -0.496 62.717 63.200 0.021 0.000 0.915 166 S HN 0.291 nan 8.310 nan 0.000 0.439 167 S N -0.105 115.616 115.700 0.035 0.000 2.399 167 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 167 S C 2.097 176.729 174.600 0.052 0.000 1.022 167 S CA 1.022 59.241 58.200 0.032 0.000 0.983 167 S CB -0.803 62.412 63.200 0.026 0.000 0.803 167 S HN 0.739 nan 8.310 nan 0.000 0.480 168 c N 2.128 120.778 118.600 0.084 0.000 2.473 168 c HA -0.016 4.553 4.570 -0.000 0.000 0.279 168 c C 2.574 176.760 174.090 0.160 0.000 1.250 168 c CA 0.848 57.259 56.329 0.136 0.000 1.713 168 c CB -1.000 41.593 42.510 0.138 0.000 2.066 168 c HN 0.533 nan 8.230 nan 0.000 0.474 169 K N 0.214 120.687 120.400 0.122 0.000 2.147 169 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 169 K C 2.328 178.983 176.600 0.092 0.000 1.049 169 K CA 1.589 57.947 56.287 0.119 0.000 0.936 169 K CB -0.365 32.187 32.500 0.087 0.000 0.722 169 K HN 0.529 nan 8.250 nan 0.000 0.446 170 S N 0.554 116.288 115.700 0.056 0.000 2.387 170 S HA -0.074 4.396 4.470 -0.000 0.000 0.226 170 S C 2.017 176.607 174.600 -0.018 0.000 1.026 170 S CA 1.034 59.247 58.200 0.021 0.000 0.972 170 S CB -0.054 63.153 63.200 0.010 0.000 0.814 170 S HN 0.358 nan 8.310 nan 0.000 0.477 171 A N -0.419 122.373 122.820 -0.046 0.000 1.929 171 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 171 A C 0.320 177.656 177.584 -0.414 0.000 1.176 171 A CA 0.747 52.637 52.037 -0.246 0.000 0.628 171 A CB -0.333 18.495 19.000 -0.286 0.000 0.816 171 A HN 0.654 nan 8.150 nan 0.000 0.444 172 Y N -0.600 119.745 120.300 0.075 0.000 2.662 172 Y HA 0.349 4.899 4.550 -0.001 0.000 0.358 172 Y C -2.754 173.210 175.900 0.107 0.000 1.041 172 Y CA -2.768 55.407 58.100 0.125 0.000 1.184 172 Y CB 0.628 39.224 38.460 0.227 0.000 1.114 172 Y HN 0.076 nan 8.280 nan 0.000 0.650 173 P HA 0.026 nan 4.420 nan 0.000 0.262 173 P C 0.961 178.331 177.300 0.117 0.000 1.182 173 P CA 1.308 64.476 63.100 0.114 0.000 0.761 173 P CB 0.708 32.448 31.700 0.067 0.000 0.795 174 G N 3.053 111.911 108.800 0.096 0.000 2.233 174 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.270 174 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.270 174 G C 0.665 175.612 174.900 0.079 0.000 1.011 174 G CA 0.345 45.489 45.100 0.073 0.000 0.762 174 G HN 0.622 nan 8.290 nan 0.000 0.511 175 Q N -1.437 118.447 119.800 0.140 0.000 2.185 175 Q HA 0.410 4.750 4.340 -0.000 0.000 0.234 175 Q C 0.720 176.847 176.000 0.211 0.000 0.819 175 Q CA -0.034 55.853 55.803 0.140 0.000 0.961 175 Q CB 1.064 29.933 28.738 0.218 0.000 1.140 175 Q HN 0.619 nan 8.270 nan 0.000 0.492 176 I N 1.702 122.397 120.570 0.207 0.000 2.378 176 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 176 I C 0.454 176.649 176.117 0.131 0.000 0.992 176 I CA -0.493 60.926 61.300 0.197 0.000 1.154 176 I CB 1.788 39.900 38.000 0.185 0.000 1.315 176 I HN 0.007 nan 8.210 nan 0.000 0.448 177 T N 0.646 115.274 114.554 0.122 0.000 2.893 177 T HA 0.214 4.563 4.350 -0.000 0.000 0.279 177 T C 1.121 175.873 174.700 0.087 0.000 0.991 177 T CA -0.159 61.992 62.100 0.086 0.000 0.950 177 T CB 1.366 70.276 68.868 0.070 0.000 1.223 177 T HN 0.567 nan 8.240 nan 0.000 0.585 178 S N -0.198 115.539 115.700 0.061 0.000 2.561 178 S HA 0.020 4.489 4.470 -0.000 0.000 0.225 178 S C 0.972 175.611 174.600 0.065 0.000 0.977 178 S CA -0.136 58.096 58.200 0.055 0.000 0.926 178 S CB -0.564 62.649 63.200 0.022 0.000 0.769 178 S HN 0.674 nan 8.310 nan 0.000 0.533 179 N N 1.011 119.761 118.700 0.083 0.000 2.276 179 N HA 0.377 5.117 4.740 -0.000 0.000 0.212 179 N C -0.343 175.280 175.510 0.189 0.000 1.127 179 N CA 0.261 53.387 53.050 0.126 0.000 0.834 179 N CB 0.235 38.815 38.487 0.154 0.000 1.014 179 N HN 0.535 nan 8.380 nan 0.000 0.491 180 M N 0.158 119.858 119.600 0.167 0.000 2.658 180 M HA 0.512 4.992 4.480 -0.000 0.000 0.295 180 M C -1.374 175.048 176.300 0.204 0.000 1.248 180 M CA -1.061 54.315 55.300 0.126 0.000 0.843 180 M CB 2.705 35.361 32.600 0.093 0.000 1.749 180 M HN -0.046 nan 8.290 nan 0.000 0.464 181 F N -1.017 118.970 119.950 0.062 0.000 2.665 181 F HA 0.724 5.251 4.527 -0.000 0.000 0.308 181 F C -1.795 174.057 175.800 0.086 0.000 1.112 181 F CA -1.371 56.664 58.000 0.059 0.000 0.972 181 F CB 0.487 39.519 39.000 0.054 0.000 1.295 181 F HN 0.561 nan 8.300 nan 0.000 0.440 182 c N 2.487 121.262 118.600 0.291 0.000 2.364 182 c HA 0.953 5.523 4.570 -0.000 0.000 0.356 182 c C 0.214 174.523 174.090 0.365 0.000 1.201 182 c CA 0.091 56.544 56.329 0.207 0.000 2.227 182 c CB 0.684 43.278 42.510 0.140 0.000 2.387 182 c HN 1.138 nan 8.230 nan 0.000 0.546 183 A N 1.778 124.783 122.820 0.309 0.000 2.547 183 A HA 0.614 4.933 4.320 -0.000 0.000 0.279 183 A C -1.456 176.194 177.584 0.112 0.000 1.088 183 A CA -0.399 51.737 52.037 0.166 0.000 0.796 183 A CB 0.193 19.208 19.000 0.025 0.000 1.308 183 A HN 0.753 nan 8.150 nan 0.000 0.415 184 Y N 2.704 123.042 120.300 0.064 0.000 2.336 184 Y HA 0.313 4.863 4.550 -0.000 0.000 0.335 184 Y C 1.391 177.314 175.900 0.038 0.000 1.046 184 Y CA -0.568 57.559 58.100 0.046 0.000 1.198 184 Y CB 0.933 39.416 38.460 0.039 0.000 1.182 184 Y HN 0.634 nan 8.280 nan 0.000 0.502 185 L N 1.427 122.730 121.223 0.134 0.000 2.265 185 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 185 L C 1.791 178.711 176.870 0.084 0.000 1.117 185 L CA 1.026 55.915 54.840 0.082 0.000 0.782 185 L CB -0.108 41.978 42.059 0.045 0.000 0.914 185 L HN 0.700 nan 8.230 nan 0.000 0.441 186 E N 0.568 120.837 120.200 0.114 0.000 2.347 186 E HA 0.027 4.377 4.350 -0.000 0.000 0.196 186 E C 0.930 177.568 176.600 0.065 0.000 1.008 186 E CA 0.733 57.179 56.400 0.075 0.000 0.852 186 E CB 0.066 29.808 29.700 0.069 0.000 0.783 186 E HN 0.439 nan 8.360 nan 0.000 0.505 187 G N 1.960 110.818 108.800 0.097 0.000 3.436 187 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.685 187 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.685 187 G C -0.807 174.117 174.900 0.041 0.000 1.039 187 G CA -0.107 45.038 45.100 0.075 0.000 0.879 187 G HN 0.106 nan 8.290 nan 0.000 0.478 188 K N 0.500 120.905 120.400 0.008 0.000 7.036 188 K HA -0.010 4.310 4.320 -0.000 0.000 0.759 188 K C -0.473 176.228 176.600 0.169 0.000 2.417 188 K CA 1.512 57.821 56.287 0.037 0.000 1.750 188 K CB -0.216 32.203 32.500 -0.136 0.000 1.984 188 K HN 1.128 nan 8.250 nan 0.000 0.300 189 D N 0.022 120.504 120.400 0.137 0.000 2.755 189 D HA 0.268 4.908 4.640 -0.000 0.000 0.277 189 D C -1.006 175.369 176.300 0.126 0.000 1.261 189 D CA 0.149 54.242 54.000 0.156 0.000 0.759 189 D CB 1.235 42.112 40.800 0.128 0.000 1.279 189 D HN 0.310 nan 8.370 nan 0.000 0.420 190 S N -0.373 115.413 115.700 0.144 0.000 2.681 190 S HA 0.788 5.258 4.470 -0.000 0.000 0.270 190 S C 0.091 174.747 174.600 0.092 0.000 1.209 190 S CA -0.490 57.784 58.200 0.124 0.000 0.988 190 S CB 1.548 64.848 63.200 0.167 0.000 1.006 190 S HN 0.733 nan 8.310 nan 0.000 0.558 191 c N -0.490 118.173 118.600 0.104 0.000 3.292 191 c HA 0.521 5.091 4.570 -0.000 0.000 0.369 191 c C -1.361 172.823 174.090 0.156 0.000 1.664 191 c CA -0.501 55.894 56.329 0.110 0.000 1.204 191 c CB 0.731 43.300 42.510 0.098 0.000 1.978 191 c HN 0.974 nan 8.230 nan 0.000 0.435 192 Q N 0.719 120.624 119.800 0.176 0.000 2.239 192 Q HA 0.418 4.758 4.340 -0.000 0.000 0.286 192 Q C 0.879 177.069 176.000 0.317 0.000 1.102 192 Q CA 2.081 58.023 55.803 0.232 0.000 0.936 192 Q CB 0.181 29.061 28.738 0.235 0.000 1.127 192 Q HN 1.445 nan 8.270 nan 0.000 0.380 193 G N 2.785 111.755 108.800 0.282 0.000 2.231 193 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.206 193 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.206 193 G C 0.427 175.535 174.900 0.346 0.000 0.996 193 G CA 0.054 45.348 45.100 0.323 0.000 0.645 193 G HN 0.602 nan 8.290 nan 0.000 0.498 194 D N 1.004 121.555 120.400 0.252 0.000 2.366 194 D HA 0.395 5.035 4.640 -0.000 0.000 0.205 194 D C 1.772 178.169 176.300 0.160 0.000 1.022 194 D CA 0.815 54.938 54.000 0.206 0.000 0.868 194 D CB 0.162 41.057 40.800 0.157 0.000 0.953 194 D HN 0.802 nan 8.370 nan 0.000 0.514 195 A N 0.224 123.135 122.820 0.150 0.000 2.587 195 A HA 0.336 4.656 4.320 -0.000 0.000 0.233 195 A C 1.652 179.255 177.584 0.031 0.000 1.049 195 A CA 1.164 53.268 52.037 0.113 0.000 0.754 195 A CB -0.099 18.999 19.000 0.164 0.000 0.977 195 A HN 0.395 nan 8.150 nan 0.000 0.509 196 G N 1.450 110.265 108.800 0.024 0.000 2.320 196 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.242 196 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.242 196 G C 1.200 176.144 174.900 0.073 0.000 1.033 196 G CA 0.624 45.730 45.100 0.009 0.000 0.620 196 G HN 2.159 nan 8.290 nan 0.000 0.517 197 G N 1.417 110.281 108.800 0.106 0.000 2.699 197 G HA2 0.487 4.447 3.960 -0.000 0.000 0.246 197 G HA3 0.487 4.447 3.960 -0.000 0.000 0.246 197 G C -1.694 173.294 174.900 0.146 0.000 1.219 197 G CA 0.216 45.394 45.100 0.130 0.000 0.866 197 G HN 0.491 nan 8.290 nan 0.000 0.572 198 P HA 0.383 nan 4.420 nan 0.000 0.285 198 P C -0.948 176.423 177.300 0.117 0.000 1.269 198 P CA -0.548 62.647 63.100 0.158 0.000 0.844 198 P CB 2.126 33.973 31.700 0.245 0.000 1.094 199 V N 2.650 122.609 119.914 0.076 0.000 2.340 199 V HA 0.177 4.297 4.120 -0.000 0.000 0.277 199 V C 0.142 176.246 176.094 0.017 0.000 1.017 199 V CA -0.599 61.706 62.300 0.009 0.000 0.820 199 V CB 1.634 33.431 31.823 -0.043 0.000 1.028 199 V HN 0.266 nan 8.190 nan 0.000 0.436 200 V N 3.771 123.692 119.914 0.012 0.000 2.435 200 V HA 0.479 4.599 4.120 -0.000 0.000 0.290 200 V C -0.143 175.937 176.094 -0.023 0.000 1.030 200 V CA -0.333 61.947 62.300 -0.034 0.000 0.881 200 V CB 1.763 33.545 31.823 -0.068 0.000 0.983 200 V HN 0.933 nan 8.190 nan 0.000 0.445 201 c N 2.742 121.314 118.600 -0.045 0.000 2.381 201 c HA 0.523 5.093 4.570 -0.000 0.000 0.328 201 c C 0.830 174.895 174.090 -0.041 0.000 1.190 201 c CA -0.848 55.455 56.329 -0.044 0.000 1.369 201 c CB 0.163 42.629 42.510 -0.073 0.000 2.029 201 c HN 1.012 nan 8.230 nan 0.000 0.448 202 S N 1.558 117.244 115.700 -0.023 0.000 3.631 202 S HA -0.109 4.361 4.470 -0.000 0.000 0.366 202 S C 1.256 175.841 174.600 -0.025 0.000 0.993 202 S CA 1.642 59.831 58.200 -0.018 0.000 1.167 202 S CB -1.393 61.792 63.200 -0.025 0.000 0.909 202 S HN 2.416 nan 8.310 nan 0.000 0.478 203 G N -0.725 108.057 108.800 -0.029 0.000 2.155 203 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 203 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 203 G C 0.049 174.895 174.900 -0.089 0.000 0.983 203 G CA 0.966 46.035 45.100 -0.051 0.000 0.676 203 G HN 0.568 nan 8.290 nan 0.000 0.528 210 Q N 1.941 121.760 119.800 0.032 0.000 2.402 210 Q HA 0.486 4.826 4.340 -0.000 0.000 0.206 210 Q C 0.647 176.803 176.000 0.260 0.000 0.919 210 Q CA 0.852 56.698 55.803 0.071 0.000 0.923 210 Q CB 1.548 30.254 28.738 -0.053 0.000 1.048 210 Q HN 0.752 nan 8.270 nan 0.000 0.515 211 G N 0.041 109.005 108.800 0.273 0.000 2.684 211 G HA2 0.653 4.613 3.960 -0.000 0.000 0.290 211 G HA3 0.653 4.613 3.960 -0.000 0.000 0.290 211 G C -1.419 173.602 174.900 0.203 0.000 1.425 211 G CA -0.622 44.685 45.100 0.344 0.000 0.822 211 G HN 0.020 nan 8.290 nan 0.000 0.482 212 I N 0.605 121.293 120.570 0.196 0.000 2.498 212 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 212 I C -0.002 176.248 176.117 0.221 0.000 1.032 212 I CA -1.113 60.292 61.300 0.175 0.000 1.073 212 I CB 2.359 40.426 38.000 0.112 0.000 1.251 212 I HN 0.149 nan 8.210 nan 0.000 0.426 213 V N 4.978 125.037 119.914 0.242 0.000 2.540 213 V HA -0.008 4.111 4.120 -0.000 0.000 0.297 213 V C 0.797 176.899 176.094 0.014 0.000 1.024 213 V CA 0.774 63.145 62.300 0.117 0.000 1.105 213 V CB 0.895 32.810 31.823 0.154 0.000 0.938 213 V HN 0.983 nan 8.190 nan 0.000 0.482 214 S N 4.982 120.587 115.700 -0.159 0.000 3.393 214 S HA 0.364 4.834 4.470 -0.000 0.000 0.209 214 S C -0.024 174.666 174.600 0.149 0.000 0.897 214 S CA 0.002 58.256 58.200 0.090 0.000 0.825 214 S CB 0.518 63.774 63.200 0.094 0.000 0.898 214 S HN 0.865 nan 8.310 nan 0.000 0.615 215 W N 0.099 121.244 121.300 -0.258 0.000 2.940 215 W HA 0.670 5.330 4.660 -0.000 0.000 0.394 215 W C -0.507 175.842 176.519 -0.283 0.000 1.155 215 W CA -0.526 56.674 57.345 -0.243 0.000 1.165 215 W CB 0.393 29.701 29.460 -0.253 0.000 1.492 215 W HN 0.666 nan 8.180 nan 0.000 0.593 216 G N 0.374 109.261 108.800 0.145 0.000 2.377 216 G HA2 0.423 4.383 3.960 -0.000 0.000 0.297 216 G HA3 0.423 4.383 3.960 -0.000 0.000 0.297 216 G C -1.761 173.305 174.900 0.276 0.000 1.547 216 G CA -0.682 44.430 45.100 0.020 0.000 0.833 216 G HN 0.512 nan 8.290 nan 0.000 0.583 220 c N 1.008 119.650 118.600 0.071 0.000 3.114 220 c HA 0.774 5.344 4.570 -0.000 0.000 0.215 220 c C -0.417 173.710 174.090 0.062 0.000 1.759 220 c CA -0.528 55.841 56.329 0.067 0.000 1.455 220 c CB -1.101 41.444 42.510 0.059 0.000 2.528 220 c HN 0.583 nan 8.230 nan 0.000 0.511 221 Q N 0.351 120.187 119.800 0.060 0.000 2.896 221 Q HA 0.101 4.441 4.340 -0.000 0.000 0.241 221 Q C -1.025 174.999 176.000 0.040 0.000 0.999 221 Q CA -0.352 55.478 55.803 0.045 0.000 0.912 221 Q CB 0.812 29.577 28.738 0.045 0.000 2.012 221 Q HN 0.581 nan 8.270 nan 0.000 0.489 222 K N 2.023 122.439 120.400 0.027 0.000 2.484 222 K HA 0.039 4.358 4.320 -0.000 0.000 0.280 222 K C 0.195 176.793 176.600 -0.003 0.000 1.013 222 K CA 0.643 56.942 56.287 0.020 0.000 1.029 222 K CB 0.206 32.714 32.500 0.014 0.000 0.902 222 K HN 0.605 nan 8.250 nan 0.000 0.481 223 N N 1.856 120.552 118.700 -0.006 0.000 2.863 223 N HA -0.164 4.576 4.740 -0.000 0.000 0.245 223 N C -1.120 174.318 175.510 -0.120 0.000 1.001 223 N CA 1.082 54.101 53.050 -0.051 0.000 0.901 223 N CB -0.640 37.810 38.487 -0.061 0.000 1.124 223 N HN 0.475 nan 8.380 nan 0.000 0.582 224 K N 0.634 120.998 120.400 -0.061 0.000 2.762 224 K HA 0.324 4.644 4.320 -0.000 0.000 0.180 224 K C -2.296 174.363 176.600 0.099 0.000 1.067 224 K CA -1.415 54.839 56.287 -0.055 0.000 0.973 224 K CB 1.442 33.951 32.500 0.014 0.000 1.290 224 K HN 0.143 nan 8.250 nan 0.000 0.604 225 P HA 0.159 nan 4.420 nan 0.000 0.276 225 P C 0.191 177.548 177.300 0.096 0.000 1.261 225 P CA -0.447 62.734 63.100 0.136 0.000 0.800 225 P CB 0.891 32.664 31.700 0.122 0.000 1.066 226 G N -0.309 108.506 108.800 0.025 0.000 2.483 226 G HA2 0.422 4.381 3.960 -0.000 0.000 0.248 226 G HA3 0.422 4.381 3.960 -0.000 0.000 0.248 226 G C -0.541 174.020 174.900 -0.565 0.000 1.248 226 G CA -0.386 44.547 45.100 -0.279 0.000 0.838 226 G HN 0.337 nan 8.290 nan 0.000 0.566 227 V N 1.624 120.868 119.914 -1.117 0.000 2.483 227 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 227 V C -0.900 174.412 176.094 -1.303 0.000 1.035 227 V CA -0.591 60.993 62.300 -1.193 0.000 0.896 227 V CB 1.049 31.695 31.823 -1.960 0.000 0.986 227 V HN 0.652 nan 8.190 nan 0.000 0.447 228 Y N 0.420 120.263 120.300 -0.762 0.000 2.499 228 Y HA 0.474 5.023 4.550 -0.000 0.000 0.347 228 Y C 0.692 176.280 175.900 -0.520 0.000 0.987 228 Y CA -0.917 56.759 58.100 -0.706 0.000 1.044 228 Y CB 1.901 39.704 38.460 -1.095 0.000 1.245 228 Y HN 0.518 nan 8.280 nan 0.000 0.461 229 T N 2.416 116.931 114.554 -0.065 0.000 2.834 229 T HA 0.062 4.412 4.350 -0.000 0.000 0.298 229 T C 0.019 174.854 174.700 0.225 0.000 0.966 229 T CA -0.448 61.704 62.100 0.087 0.000 1.141 229 T CB 0.138 69.053 68.868 0.079 0.000 0.905 229 T HN 0.371 nan 8.240 nan 0.000 0.535 230 K N 3.989 124.599 120.400 0.351 0.000 2.171 230 K HA 0.186 4.506 4.320 -0.000 0.000 0.274 230 K C 1.157 177.995 176.600 0.397 0.000 1.110 230 K CA -0.330 56.229 56.287 0.453 0.000 0.952 230 K CB -0.159 32.553 32.500 0.353 0.000 1.309 230 K HN 0.393 nan 8.250 nan 0.000 0.414 231 V N 3.175 123.314 119.914 0.374 0.000 2.380 231 V HA -0.392 3.728 4.120 -0.000 0.000 0.251 231 V C 2.336 178.591 176.094 0.269 0.000 1.063 231 V CA 2.058 64.569 62.300 0.352 0.000 1.055 231 V CB -1.024 30.941 31.823 0.236 0.000 0.657 231 V HN 1.009 nan 8.190 nan 0.000 0.455 232 c N 0.395 119.086 118.600 0.152 0.000 2.409 232 c HA -0.106 4.464 4.570 -0.000 0.000 0.288 232 c C 2.194 176.290 174.090 0.011 0.000 1.395 232 c CA 0.813 57.183 56.329 0.067 0.000 1.792 232 c CB -1.773 40.749 42.510 0.020 0.000 1.847 232 c HN 0.586 nan 8.230 nan 0.000 0.534 233 N N -0.202 118.456 118.700 -0.070 0.000 2.463 233 N HA 0.087 4.827 4.740 -0.000 0.000 0.181 233 N C 0.656 175.890 175.510 -0.461 0.000 1.078 233 N CA 0.853 53.709 53.050 -0.323 0.000 0.902 233 N CB -0.296 37.856 38.487 -0.557 0.000 0.970 233 N HN 0.769 nan 8.380 nan 0.000 0.451 234 Y N -1.262 119.120 120.300 0.137 0.000 2.500 234 Y HA 0.279 4.828 4.550 -0.001 0.000 0.246 234 Y C 1.768 177.820 175.900 0.252 0.000 1.146 234 Y CA -0.305 57.941 58.100 0.242 0.000 1.230 234 Y CB 0.139 38.772 38.460 0.289 0.000 1.214 234 Y HN -0.215 nan 8.280 nan 0.000 0.526 235 V N -0.512 119.543 119.914 0.235 0.000 2.324 235 V HA -0.347 3.772 4.120 -0.000 0.000 0.250 235 V C 2.486 178.652 176.094 0.120 0.000 1.060 235 V CA 2.454 64.843 62.300 0.149 0.000 1.042 235 V CB -0.668 31.202 31.823 0.078 0.000 0.650 235 V HN 0.499 nan 8.190 nan 0.000 0.450 236 S N -1.487 114.290 115.700 0.130 0.000 2.356 236 S HA -0.280 4.190 4.470 -0.000 0.000 0.223 236 S C 1.659 176.339 174.600 0.134 0.000 1.032 236 S CA 2.029 60.290 58.200 0.102 0.000 1.005 236 S CB -0.495 62.764 63.200 0.099 0.000 0.867 236 S HN 0.747 nan 8.310 nan 0.000 0.449 237 W N 1.747 123.090 121.300 0.071 0.000 2.363 237 W HA 0.029 4.689 4.660 -0.000 0.000 0.296 237 W C 1.718 178.240 176.519 0.004 0.000 1.212 237 W CA 1.143 58.528 57.345 0.067 0.000 1.260 237 W CB -0.380 29.201 29.460 0.201 0.000 1.131 237 W HN 0.306 nan 8.180 nan 0.000 0.530 238 I N 0.722 121.277 120.570 -0.026 0.000 2.202 238 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 238 I C 2.366 178.237 176.117 -0.410 0.000 1.091 238 I CA 1.596 62.712 61.300 -0.307 0.000 1.368 238 I CB -0.543 37.435 38.000 -0.037 0.000 1.058 238 I HN -0.089 nan 8.210 nan 0.000 0.410 239 K N 0.460 120.718 120.400 -0.236 0.000 2.097 239 K HA -0.207 4.113 4.320 -0.000 0.000 0.205 239 K C 2.495 178.930 176.600 -0.274 0.000 1.050 239 K CA 1.666 57.812 56.287 -0.234 0.000 0.938 239 K CB -0.376 32.051 32.500 -0.122 0.000 0.718 239 K HN 0.405 nan 8.250 nan 0.000 0.442 240 Q N 0.836 120.484 119.800 -0.254 0.000 2.119 240 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 240 Q C 2.115 177.908 176.000 -0.344 0.000 0.972 240 Q CA 2.114 57.777 55.803 -0.233 0.000 0.847 240 Q CB -1.267 27.381 28.738 -0.150 0.000 0.903 240 Q HN 0.377 nan 8.270 nan 0.000 0.433 241 T N 0.777 114.986 114.554 -0.575 0.000 2.812 241 T HA 0.015 4.365 4.350 -0.000 0.000 0.264 241 T C 1.997 176.315 174.700 -0.637 0.000 1.042 241 T CA 1.172 62.882 62.100 -0.650 0.000 1.140 241 T CB -0.254 67.984 68.868 -1.049 0.000 0.870 241 T HN 0.542 nan 8.240 nan 0.000 0.445 242 I N 1.396 121.465 120.570 -0.836 0.000 2.286 242 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 242 I C 2.840 178.731 176.117 -0.377 0.000 1.115 242 I CA 1.036 61.748 61.300 -0.979 0.000 1.392 242 I CB -0.388 37.033 38.000 -0.965 0.000 1.065 242 I HN 0.201 nan 8.210 nan 0.000 0.418 243 A N -0.268 122.388 122.820 -0.274 0.000 1.929 243 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 243 A C 2.291 179.831 177.584 -0.073 0.000 1.176 243 A CA 1.589 53.547 52.037 -0.131 0.000 0.628 243 A CB -0.432 18.498 19.000 -0.118 0.000 0.816 243 A HN 0.361 nan 8.150 nan 0.000 0.444 244 S N 0.345 115.986 115.700 -0.098 0.000 2.631 244 S HA 0.134 4.604 4.470 -0.000 0.000 0.217 244 S C 0.341 174.952 174.600 0.017 0.000 0.958 244 S CA -0.226 57.948 58.200 -0.043 0.000 0.920 244 S CB -0.266 62.897 63.200 -0.062 0.000 0.776 244 S HN 0.597 nan 8.310 nan 0.000 0.517 245 N N 0.000 118.745 118.700 0.075 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.181 53.050 0.218 0.000 0.885 245 N CB 0.000 38.717 38.487 0.383 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667