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 1g3d_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.128 176.117 0.018 0.000 1.063 16 I CA 0.000 61.314 61.300 0.024 0.000 1.566 16 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 17 V N 4.060 123.993 119.914 0.031 0.000 2.435 17 V HA 0.702 4.822 4.120 0.000 0.000 0.290 17 V C 1.097 177.199 176.094 0.014 0.000 1.030 17 V CA 0.458 62.770 62.300 0.020 0.000 0.881 17 V CB 1.370 33.209 31.823 0.027 0.000 0.983 17 V HN 1.139 nan 8.190 nan 0.000 0.445 18 G N 3.568 112.369 108.800 0.003 0.000 2.160 18 G HA2 -0.145 3.815 3.960 0.000 0.000 0.251 18 G HA3 -0.145 3.815 3.960 0.000 0.000 0.251 18 G C 0.459 175.369 174.900 0.016 0.000 1.008 18 G CA 0.257 45.353 45.100 -0.005 0.000 0.724 18 G HN 1.293 nan 8.290 nan 0.000 0.514 19 G N -0.783 108.029 108.800 0.020 0.000 2.736 19 G HA2 0.884 4.844 3.960 0.000 0.000 0.229 19 G HA3 0.884 4.844 3.960 0.000 0.000 0.229 19 G C -0.344 174.616 174.900 0.100 0.000 1.380 19 G CA -0.398 44.721 45.100 0.033 0.000 1.040 19 G HN 1.281 nan 8.290 nan 0.000 0.568 20 Y N -3.224 117.060 120.300 -0.028 0.000 2.609 20 Y HA 0.679 5.229 4.550 0.000 0.000 0.342 20 Y C -0.147 175.730 175.900 -0.038 0.000 1.058 20 Y CA -1.447 56.636 58.100 -0.028 0.000 1.055 20 Y CB 0.580 39.026 38.460 -0.024 0.000 1.292 20 Y HN 0.395 nan 8.280 nan 0.000 0.476 21 T N 1.782 116.385 114.554 0.082 0.000 2.784 21 T HA 0.070 4.421 4.350 0.000 0.000 0.291 21 T C 0.870 175.582 174.700 0.020 0.000 0.942 21 T CA -0.180 61.916 62.100 -0.006 0.000 1.161 21 T CB 0.083 68.976 68.868 0.040 0.000 0.885 21 T HN 0.918 nan 8.240 nan 0.000 0.534 22 c N 2.786 121.297 118.600 -0.148 0.000 2.413 22 c HA 0.303 4.873 4.570 0.000 0.000 0.276 22 c C 1.697 175.799 174.090 0.019 0.000 1.236 22 c CA 0.543 56.813 56.329 -0.100 0.000 1.735 22 c CB -1.606 40.781 42.510 -0.204 0.000 2.031 22 c HN 1.230 nan 8.230 nan 0.000 0.474 23 G N -0.884 107.912 108.800 -0.007 0.000 2.841 23 G HA2 0.442 4.402 3.960 0.000 0.000 0.684 23 G HA3 0.442 4.402 3.960 0.000 0.000 0.684 23 G C -0.484 174.414 174.900 -0.004 0.000 1.273 23 G CA -0.469 44.640 45.100 0.014 0.000 0.811 23 G HN 1.083 nan 8.290 nan 0.000 0.631 24 A N 2.486 125.313 122.820 0.012 0.000 2.573 24 A HA 0.425 4.745 4.320 0.000 0.000 0.250 24 A C 1.512 179.098 177.584 0.005 0.000 1.049 24 A CA 1.215 53.263 52.037 0.017 0.000 0.767 24 A CB -0.233 18.783 19.000 0.027 0.000 0.965 24 A HN 2.030 nan 8.150 nan 0.000 0.514 25 N N 1.091 119.790 118.700 -0.000 0.000 2.725 25 N HA -0.199 4.541 4.740 0.000 0.000 0.249 25 N C 0.845 176.330 175.510 -0.041 0.000 1.103 25 N CA 1.592 54.632 53.050 -0.016 0.000 0.707 25 N CB -1.797 36.693 38.487 0.004 0.000 1.043 25 N HN 1.087 nan 8.380 nan 0.000 0.553 26 T N -4.137 110.382 114.554 -0.058 0.000 3.100 26 T HA 0.239 4.589 4.350 0.000 0.000 0.253 26 T C 0.802 175.433 174.700 -0.114 0.000 1.118 26 T CA 0.320 62.388 62.100 -0.053 0.000 1.058 26 T CB 0.455 69.310 68.868 -0.023 0.000 0.953 26 T HN 0.036 nan 8.240 nan 0.000 0.515 27 V N 3.497 123.281 119.914 -0.217 0.000 2.320 27 V HA 0.293 4.414 4.120 0.000 0.000 0.257 27 V C -1.566 174.218 176.094 -0.516 0.000 0.996 27 V CA -1.664 60.350 62.300 -0.477 0.000 0.928 27 V CB 1.130 32.654 31.823 -0.497 0.000 1.169 27 V HN 0.156 nan 8.190 nan 0.000 0.475 28 P HA -0.178 nan 4.420 nan 0.000 0.221 28 P C 1.054 178.301 177.300 -0.089 0.000 1.145 28 P CA 1.471 64.487 63.100 -0.139 0.000 0.795 28 P CB 0.078 31.768 31.700 -0.018 0.000 0.775 29 Y N -1.218 119.107 120.300 0.042 0.000 2.482 29 Y HA 0.384 4.934 4.550 0.000 0.000 0.270 29 Y C 1.190 177.127 175.900 0.061 0.000 1.152 29 Y CA -1.170 56.960 58.100 0.051 0.000 1.292 29 Y CB -1.391 37.096 38.460 0.044 0.000 1.070 29 Y HN -0.124 nan 8.280 nan 0.000 0.528 30 Q N 2.726 122.429 119.800 -0.161 0.000 2.304 30 Q HA 0.439 4.779 4.340 0.000 0.000 0.260 30 Q C -0.485 175.604 176.000 0.149 0.000 0.965 30 Q CA -0.436 55.369 55.803 0.002 0.000 0.898 30 Q CB 1.239 29.868 28.738 -0.182 0.000 1.196 30 Q HN 0.347 nan 8.270 nan 0.000 0.402 31 V N 0.802 120.841 119.914 0.209 0.000 2.960 31 V HA 0.846 4.966 4.120 0.000 0.000 0.315 31 V C -0.742 175.509 176.094 0.262 0.000 1.087 31 V CA -0.727 61.694 62.300 0.201 0.000 0.982 31 V CB 2.036 33.922 31.823 0.105 0.000 1.039 31 V HN 0.733 nan 8.190 nan 0.000 0.437 32 S N 2.909 118.669 115.700 0.099 0.000 2.449 32 S HA 0.696 5.167 4.470 0.000 0.000 0.310 32 S C -0.700 173.770 174.600 -0.218 0.000 1.096 32 S CA -0.737 57.455 58.200 -0.012 0.000 1.095 32 S CB 0.659 63.641 63.200 -0.363 0.000 1.007 32 S HN 0.798 nan 8.310 nan 0.000 0.474 33 L N 4.801 125.758 121.223 -0.443 0.000 2.276 33 L HA 0.491 4.831 4.340 0.000 0.000 0.286 33 L C 0.379 176.782 176.870 -0.779 0.000 1.061 33 L CA -0.552 53.887 54.840 -0.669 0.000 0.807 33 L CB 0.986 42.417 42.059 -1.045 0.000 1.177 33 L HN 0.730 nan 8.230 nan 0.000 0.429 38 G N 0.557 109.276 108.800 -0.135 0.000 2.176 38 G HA2 -0.056 3.904 3.960 0.000 0.000 0.232 38 G HA3 -0.056 3.904 3.960 0.000 0.000 0.232 38 G C -0.192 174.818 174.900 0.182 0.000 0.986 38 G CA 0.642 45.767 45.100 0.043 0.000 0.643 38 G HN 2.103 nan 8.290 nan 0.000 0.522 39 Y N -2.676 117.593 120.300 -0.052 0.000 2.687 39 Y HA 0.657 5.208 4.550 0.000 0.000 0.338 39 Y C -0.609 175.277 175.900 -0.023 0.000 1.189 39 Y CA -1.485 56.585 58.100 -0.050 0.000 1.097 39 Y CB 0.045 38.476 38.460 -0.048 0.000 1.342 39 Y HN 0.495 nan 8.280 nan 0.000 0.461 40 H N 2.727 121.728 119.070 -0.116 0.000 2.848 40 H HA 0.380 4.936 4.556 0.000 0.000 0.317 40 H C -0.055 175.220 175.328 -0.088 0.000 1.046 40 H CA 0.271 56.175 56.048 -0.240 0.000 1.470 40 H CB 0.587 30.177 29.762 -0.288 0.000 1.483 40 H HN 0.663 nan 8.280 nan 0.000 0.548 41 F N 1.236 120.685 119.950 -0.834 0.000 2.831 41 F HA 0.451 4.978 4.527 0.000 0.000 0.334 41 F C -0.583 174.920 175.800 -0.495 0.000 1.071 41 F CA -0.717 56.978 58.000 -0.509 0.000 1.172 41 F CB 0.000 38.767 39.000 -0.389 0.000 1.054 41 F HN 0.472 nan 8.300 nan 0.000 0.572 42 c N 0.412 118.253 118.600 -1.265 0.000 3.312 42 c HA 0.747 5.318 4.570 0.000 0.000 0.332 42 c C 0.563 174.401 174.090 -0.420 0.000 1.340 42 c CA -0.555 55.377 56.329 -0.661 0.000 1.265 42 c CB 1.167 43.335 42.510 -0.571 0.000 1.563 42 c HN 0.701 nan 8.230 nan 0.000 0.471 43 G N -0.153 108.614 108.800 -0.054 0.000 2.613 43 G HA2 0.849 4.809 3.960 0.000 0.000 0.303 43 G HA3 0.849 4.809 3.960 0.000 0.000 0.303 43 G C -0.321 174.596 174.900 0.027 0.000 1.312 43 G CA 0.148 45.320 45.100 0.120 0.000 1.036 43 G HN 1.491 nan 8.290 nan 0.000 0.513 44 G N -1.832 107.024 108.800 0.094 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 -1.396 173.590 174.900 0.142 0.000 1.425 44 G CA -0.302 44.848 45.100 0.082 0.000 0.788 44 G HN 0.880 nan 8.290 nan 0.000 0.490 45 S N -0.641 115.146 115.700 0.147 0.000 2.532 45 S HA 0.542 5.013 4.470 0.000 0.000 0.299 45 S C -0.849 173.851 174.600 0.168 0.000 1.105 45 S CA -0.513 57.804 58.200 0.195 0.000 1.018 45 S CB 1.746 65.039 63.200 0.156 0.000 1.021 45 S HN 0.770 nan 8.310 nan 0.000 0.483 46 L N 4.903 126.243 121.223 0.195 0.000 2.313 46 L HA 0.461 4.801 4.340 0.000 0.000 0.282 46 L C 0.589 177.546 176.870 0.144 0.000 1.092 46 L CA 0.170 55.108 54.840 0.163 0.000 0.831 46 L CB 0.114 42.267 42.059 0.158 0.000 1.159 46 L HN 0.820 nan 8.230 nan 0.000 0.442 47 I N 1.069 121.722 120.570 0.138 0.000 4.070 47 I HA 0.419 4.589 4.170 0.000 0.000 0.328 47 I C -0.163 176.015 176.117 0.102 0.000 1.298 47 I CA -0.169 61.191 61.300 0.100 0.000 1.173 47 I CB -0.083 37.965 38.000 0.081 0.000 1.051 47 I HN 0.696 nan 8.210 nan 0.000 0.409 48 N N -0.448 118.338 118.700 0.143 0.000 3.227 48 N HA 0.091 4.831 4.740 0.000 0.000 0.241 48 N C 0.426 176.020 175.510 0.141 0.000 1.480 48 N CA -0.095 53.036 53.050 0.136 0.000 0.886 48 N CB 0.659 39.234 38.487 0.147 0.000 1.406 48 N HN -0.089 nan 8.380 nan 0.000 0.514 49 S N -1.350 114.418 115.700 0.113 0.000 2.440 49 S HA -0.195 4.275 4.470 0.000 0.000 0.238 49 S C 0.757 175.393 174.600 0.060 0.000 1.010 49 S CA 1.267 59.515 58.200 0.080 0.000 0.972 49 S CB -0.460 62.777 63.200 0.061 0.000 0.774 49 S HN 0.641 nan 8.310 nan 0.000 0.501 50 Q N -1.286 118.568 119.800 0.091 0.000 2.164 50 Q HA 0.271 4.611 4.340 0.000 0.000 0.226 50 Q C -1.299 174.562 176.000 -0.231 0.000 0.813 50 Q CA -0.251 55.511 55.803 -0.068 0.000 0.978 50 Q CB 0.749 29.414 28.738 -0.122 0.000 1.149 50 Q HN 0.625 nan 8.270 nan 0.000 0.489 51 W N 0.202 121.510 121.300 0.013 0.000 2.819 51 W HA 0.551 5.212 4.660 0.001 0.000 0.337 51 W C -0.730 175.803 176.519 0.025 0.000 1.077 51 W CA -0.596 56.755 57.345 0.011 0.000 1.226 51 W CB 1.440 30.898 29.460 -0.003 0.000 1.419 51 W HN -0.361 nan 8.180 nan 0.000 0.502 52 V N 3.214 123.288 119.914 0.267 0.000 2.680 52 V HA 0.571 4.691 4.120 0.000 0.000 0.309 52 V C -0.664 175.548 176.094 0.197 0.000 1.052 52 V CA -1.139 61.270 62.300 0.181 0.000 0.908 52 V CB 1.883 33.765 31.823 0.098 0.000 1.001 52 V HN 0.279 nan 8.190 nan 0.000 0.431 53 V N 3.266 123.274 119.914 0.157 0.000 2.435 53 V HA 0.762 4.883 4.120 0.000 0.000 0.290 53 V C 0.136 176.293 176.094 0.104 0.000 1.030 53 V CA 0.111 62.496 62.300 0.142 0.000 0.881 53 V CB 1.625 33.525 31.823 0.127 0.000 0.983 53 V HN 0.971 nan 8.190 nan 0.000 0.445 54 S N 2.782 118.533 115.700 0.084 0.000 2.903 54 S HA 0.895 5.365 4.470 0.000 0.000 0.314 54 S C -0.653 173.952 174.600 0.009 0.000 1.177 54 S CA 0.116 58.338 58.200 0.037 0.000 0.859 54 S CB 1.726 64.928 63.200 0.003 0.000 1.265 54 S HN 1.116 nan 8.310 nan 0.000 0.584 55 A N 0.454 123.246 122.820 -0.046 0.000 2.303 55 A HA 0.777 5.097 4.320 0.000 0.000 0.317 55 A C 1.104 178.597 177.584 -0.151 0.000 1.149 55 A CA 0.110 52.102 52.037 -0.075 0.000 0.822 55 A CB 0.575 19.540 19.000 -0.058 0.000 1.131 55 A HN 1.330 nan 8.150 nan 0.000 0.493 56 A N 0.929 123.603 122.820 -0.243 0.000 1.972 56 A HA -0.148 4.172 4.320 0.000 0.000 0.219 56 A C 1.689 179.041 177.584 -0.386 0.000 1.169 56 A CA 1.766 53.514 52.037 -0.481 0.000 0.635 56 A CB -0.933 17.363 19.000 -1.173 0.000 0.810 56 A HN 1.079 nan 8.150 nan 0.000 0.446 57 H N -2.164 116.749 119.070 -0.262 0.000 2.563 57 H HA 0.043 4.599 4.556 0.000 0.000 0.272 57 H C 1.176 176.551 175.328 0.079 0.000 1.005 57 H CA 1.065 57.112 56.048 -0.001 0.000 1.171 57 H CB -0.749 29.086 29.762 0.122 0.000 1.351 57 H HN 0.387 nan 8.280 nan 0.000 0.602 58 c N 0.796 119.254 118.600 -0.237 0.000 2.697 58 c HA 0.100 4.670 4.570 0.000 0.000 0.267 58 c C 0.803 174.962 174.090 0.114 0.000 1.278 58 c CA -0.679 55.622 56.329 -0.047 0.000 1.708 58 c CB -1.971 40.483 42.510 -0.093 0.000 1.860 58 c HN 0.560 nan 8.230 nan 0.000 0.589 59 Y N 3.938 124.221 120.300 -0.029 0.000 2.597 59 Y HA 0.364 4.914 4.550 0.000 0.000 0.336 59 Y C 0.437 176.310 175.900 -0.044 0.000 1.216 59 Y CA 0.596 58.688 58.100 -0.014 0.000 1.463 59 Y CB 0.133 38.576 38.460 -0.029 0.000 1.303 59 Y HN 0.496 nan 8.280 nan 0.000 0.576 60 K N 2.238 121.913 120.400 -1.208 0.000 2.818 60 K HA 0.403 4.723 4.320 0.000 0.000 0.287 60 K C -1.554 174.556 176.600 -0.816 0.000 1.061 60 K CA -0.609 55.097 56.287 -0.969 0.000 0.858 60 K CB 0.103 32.249 32.500 -0.590 0.000 1.456 60 K HN 0.629 nan 8.250 nan 0.000 0.364 61 S N -0.242 115.152 115.700 -0.511 0.000 2.632 61 S HA 0.577 5.047 4.470 0.000 0.000 0.267 61 S C 0.946 175.411 174.600 -0.225 0.000 1.276 61 S CA 0.226 58.254 58.200 -0.288 0.000 0.998 61 S CB 0.785 63.893 63.200 -0.153 0.000 0.953 61 S HN 1.835 nan 8.310 nan 0.000 0.547 62 G N 0.628 109.340 108.800 -0.147 0.000 2.272 62 G HA2 -0.204 3.756 3.960 0.000 0.000 0.280 62 G HA3 -0.204 3.756 3.960 0.000 0.000 0.280 62 G C -0.203 174.626 174.900 -0.119 0.000 1.067 62 G CA 0.046 45.074 45.100 -0.120 0.000 0.902 62 G HN 0.794 nan 8.290 nan 0.000 0.500 63 I N 0.194 120.705 120.570 -0.098 0.000 2.395 63 I HA 0.370 4.540 4.170 0.000 0.000 0.289 63 I C 0.697 176.773 176.117 -0.069 0.000 1.023 63 I CA -0.302 60.971 61.300 -0.045 0.000 1.350 63 I CB 1.489 39.488 38.000 -0.001 0.000 1.409 63 I HN 0.473 nan 8.210 nan 0.000 0.507 64 Q N 6.551 126.293 119.800 -0.096 0.000 3.106 64 Q HA 0.683 5.024 4.340 0.000 0.000 0.247 64 Q C -1.132 174.767 176.000 -0.168 0.000 1.033 64 Q CA -0.836 54.888 55.803 -0.132 0.000 0.888 64 Q CB 1.866 30.496 28.738 -0.180 0.000 1.586 64 Q HN 0.559 nan 8.270 nan 0.000 0.482 65 R N 0.476 120.902 120.500 -0.123 0.000 3.321 65 R HA 0.264 4.604 4.340 0.000 0.000 0.285 65 R C -1.690 174.643 176.300 0.055 0.000 1.149 65 R CA -0.329 55.742 56.100 -0.049 0.000 1.191 65 R CB 0.578 30.703 30.300 -0.293 0.000 1.276 65 R HN 0.382 nan 8.270 nan 0.000 0.429 70 E N 0.259 120.557 120.200 0.164 0.000 2.319 70 E HA 0.443 4.794 4.350 0.000 0.000 0.268 70 E C 0.063 176.848 176.600 0.310 0.000 1.050 70 E CA -0.221 56.289 56.400 0.184 0.000 0.878 70 E CB 2.571 32.307 29.700 0.061 0.000 1.066 70 E HN 0.193 nan 8.360 nan 0.000 0.406 71 D N 0.862 121.418 120.400 0.260 0.000 3.045 71 D HA -0.043 4.597 4.640 0.000 0.000 0.196 71 D C -0.225 176.275 176.300 0.333 0.000 1.520 71 D CA -0.100 54.078 54.000 0.296 0.000 1.466 71 D CB 0.128 41.014 40.800 0.143 0.000 1.152 71 D HN 0.362 nan 8.370 nan 0.000 0.254 72 N N 0.709 119.507 118.700 0.164 0.000 2.402 72 N HA 0.159 4.899 4.740 0.000 0.000 0.252 72 N C 1.366 176.876 175.510 0.001 0.000 1.118 72 N CA -0.090 53.023 53.050 0.106 0.000 0.945 72 N CB 0.494 39.023 38.487 0.069 0.000 1.147 72 N HN 0.309 nan 8.380 nan 0.000 0.495 73 I N 0.386 120.868 120.570 -0.147 0.000 3.444 73 I HA 0.023 4.193 4.170 0.000 0.000 0.287 73 I C 0.244 176.271 176.117 -0.150 0.000 1.302 73 I CA 0.723 61.839 61.300 -0.306 0.000 1.368 73 I CB -0.197 37.372 38.000 -0.717 0.000 1.048 73 I HN 0.494 nan 8.210 nan 0.000 0.487 74 N N 0.002 118.664 118.700 -0.065 0.000 2.205 74 N HA 0.259 4.999 4.740 0.000 0.000 0.201 74 N C -0.586 174.929 175.510 0.009 0.000 1.128 74 N CA -0.098 52.939 53.050 -0.021 0.000 0.867 74 N CB 1.383 39.868 38.487 -0.005 0.000 0.996 74 N HN 0.097 nan 8.380 nan 0.000 0.503 75 V N 1.325 121.249 119.914 0.017 0.000 2.638 75 V HA 0.275 4.395 4.120 0.000 0.000 0.306 75 V C -0.281 175.832 176.094 0.032 0.000 1.052 75 V CA -0.907 61.408 62.300 0.026 0.000 0.885 75 V CB 2.416 34.254 31.823 0.023 0.000 0.999 75 V HN -0.250 nan 8.190 nan 0.000 0.424 76 V N 4.493 124.422 119.914 0.025 0.000 2.387 76 V HA 0.191 4.311 4.120 0.000 0.000 0.260 76 V C 0.974 177.062 176.094 -0.010 0.000 1.054 76 V CA 0.279 62.580 62.300 0.001 0.000 0.967 76 V CB 0.497 32.300 31.823 -0.033 0.000 1.036 76 V HN 1.027 nan 8.190 nan 0.000 0.481 77 E N 3.484 123.682 120.200 -0.004 0.000 2.460 77 E HA 0.418 4.768 4.350 0.000 0.000 0.200 77 E C 0.953 177.545 176.600 -0.013 0.000 1.011 77 E CA 0.455 56.855 56.400 -0.001 0.000 0.912 77 E CB 0.836 30.546 29.700 0.017 0.000 0.953 77 E HN 0.916 nan 8.360 nan 0.000 0.494 78 G N 1.223 110.004 108.800 -0.032 0.000 2.576 78 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 78 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 78 G C -0.113 174.769 174.900 -0.031 0.000 1.242 78 G CA -0.424 44.651 45.100 -0.041 0.000 0.819 78 G HN 0.045 nan 8.290 nan 0.000 0.655 79 N N -1.504 117.173 118.700 -0.040 0.000 2.967 79 N HA -0.145 4.595 4.740 0.000 0.000 0.212 79 N C 0.472 175.968 175.510 -0.024 0.000 0.884 79 N CA 2.081 55.118 53.050 -0.022 0.000 1.030 79 N CB -0.836 37.652 38.487 0.001 0.000 1.018 79 N HN 0.920 nan 8.380 nan 0.000 0.596 80 E N 1.301 121.465 120.200 -0.059 0.000 2.383 80 E HA 0.330 4.680 4.350 0.000 0.000 0.264 80 E C 0.100 176.624 176.600 -0.127 0.000 1.050 80 E CA 0.442 56.807 56.400 -0.058 0.000 0.896 80 E CB 0.642 30.270 29.700 -0.120 0.000 0.982 80 E HN 0.121 nan 8.360 nan 0.000 0.424 81 Q N 1.802 121.604 119.800 0.004 0.000 2.274 81 Q HA 0.346 4.686 4.340 0.000 0.000 0.268 81 Q C -1.322 174.841 176.000 0.271 0.000 1.015 81 Q CA -0.628 55.186 55.803 0.020 0.000 0.775 81 Q CB 1.277 30.037 28.738 0.037 0.000 1.256 81 Q HN 0.371 nan 8.270 nan 0.000 0.442 82 F N 3.483 123.412 119.950 -0.035 0.000 2.385 82 F HA 0.551 5.078 4.527 0.000 0.000 0.360 82 F C 0.055 175.830 175.800 -0.042 0.000 1.122 82 F CA -1.209 56.765 58.000 -0.044 0.000 1.090 82 F CB 0.666 39.639 39.000 -0.046 0.000 1.150 82 F HN 0.344 nan 8.300 nan 0.000 0.472 83 I N 2.038 122.680 120.570 0.121 0.000 2.499 83 I HA 0.240 4.410 4.170 0.000 0.000 0.288 83 I C -0.066 176.045 176.117 -0.011 0.000 1.048 83 I CA -0.588 60.736 61.300 0.040 0.000 1.062 83 I CB 2.167 40.175 38.000 0.015 0.000 1.238 83 I HN 0.313 nan 8.210 nan 0.000 0.426 84 S N 3.696 119.383 115.700 -0.021 0.000 2.572 84 S HA 0.430 4.900 4.470 0.000 0.000 0.279 84 S C 0.313 174.875 174.600 -0.064 0.000 1.341 84 S CA -0.623 57.550 58.200 -0.045 0.000 1.043 84 S CB 1.143 64.321 63.200 -0.038 0.000 0.887 84 S HN 0.681 nan 8.310 nan 0.000 0.516 85 A N 2.019 124.798 122.820 -0.069 0.000 2.366 85 A HA 0.420 4.740 4.320 0.000 0.000 0.272 85 A C 1.247 178.782 177.584 -0.081 0.000 1.135 85 A CA -0.345 51.642 52.037 -0.083 0.000 0.804 85 A CB 0.169 19.132 19.000 -0.061 0.000 1.064 85 A HN 0.895 nan 8.150 nan 0.000 0.499 86 S N 1.660 117.292 115.700 -0.113 0.000 2.439 86 S HA 0.123 4.593 4.470 0.000 0.000 0.224 86 S C 0.534 175.093 174.600 -0.069 0.000 1.029 86 S CA 0.768 58.910 58.200 -0.095 0.000 0.946 86 S CB -0.324 62.801 63.200 -0.125 0.000 0.797 86 S HN 0.930 nan 8.310 nan 0.000 0.504 87 K N -0.209 120.142 120.400 -0.081 0.000 2.578 87 K HA 0.601 4.921 4.320 0.000 0.000 0.269 87 K C -1.811 174.805 176.600 0.026 0.000 0.941 87 K CA -0.664 55.615 56.287 -0.012 0.000 0.847 87 K CB 1.526 34.021 32.500 -0.008 0.000 1.397 87 K HN -0.069 nan 8.250 nan 0.000 0.422 88 S N 2.292 118.068 115.700 0.126 0.000 2.519 88 S HA 0.529 4.999 4.470 0.000 0.000 0.309 88 S C -0.558 174.159 174.600 0.194 0.000 1.100 88 S CA -0.798 57.520 58.200 0.197 0.000 1.059 88 S CB 0.565 63.960 63.200 0.325 0.000 1.008 88 S HN 0.501 nan 8.310 nan 0.000 0.478 89 I N 3.201 123.894 120.570 0.204 0.000 2.405 89 I HA 0.298 4.468 4.170 0.000 0.000 0.280 89 I C -0.536 175.708 176.117 0.211 0.000 1.027 89 I CA -0.719 60.693 61.300 0.187 0.000 1.161 89 I CB 1.263 39.392 38.000 0.214 0.000 1.300 89 I HN 0.248 nan 8.210 nan 0.000 0.463 90 V N 5.319 125.283 119.914 0.083 0.000 2.583 90 V HA 0.055 4.175 4.120 0.000 0.000 0.287 90 V C 0.760 176.930 176.094 0.128 0.000 1.051 90 V CA -0.399 61.923 62.300 0.038 0.000 1.010 90 V CB 0.865 32.605 31.823 -0.137 0.000 0.988 90 V HN 0.589 nan 8.190 nan 0.000 0.478 91 H N 7.214 126.267 119.070 -0.029 0.000 3.125 91 H HA 0.006 4.562 4.556 0.000 0.000 0.310 91 H C -1.698 173.606 175.328 -0.040 0.000 0.980 91 H CA -0.983 54.940 56.048 -0.210 0.000 1.422 91 H CB 1.439 30.878 29.762 -0.539 0.000 1.432 91 H HN 0.412 nan 8.280 nan 0.000 0.577 92 P HA -0.097 nan 4.420 nan 0.000 0.218 92 P C 0.719 178.092 177.300 0.123 0.000 1.146 92 P CA 1.275 64.386 63.100 0.017 0.000 0.813 92 P CB 0.394 32.075 31.700 -0.031 0.000 0.778 93 S N -2.716 113.175 115.700 0.318 0.000 2.582 93 S HA 0.091 4.562 4.470 0.000 0.000 0.234 93 S C 0.165 174.849 174.600 0.140 0.000 0.961 93 S CA -0.550 57.777 58.200 0.211 0.000 0.953 93 S CB -0.793 62.522 63.200 0.192 0.000 0.800 93 S HN 0.130 nan 8.310 nan 0.000 0.471 94 Y N 3.852 124.181 120.300 0.048 0.000 2.620 94 Y HA 0.215 4.765 4.550 0.001 0.000 0.330 94 Y C 0.132 176.013 175.900 -0.033 0.000 1.186 94 Y CA -0.437 57.645 58.100 -0.030 0.000 1.467 94 Y CB 0.199 38.651 38.460 -0.013 0.000 1.262 94 Y HN 0.057 nan 8.280 nan 0.000 0.550 95 N N 3.752 122.067 118.700 -0.641 0.000 2.479 95 N HA 0.069 4.809 4.740 0.000 0.000 0.261 95 N C 0.228 175.188 175.510 -0.917 0.000 0.979 95 N CA 0.266 52.951 53.050 -0.609 0.000 0.930 95 N CB 1.442 39.743 38.487 -0.310 0.000 1.172 95 N HN 0.795 nan 8.380 nan 0.000 0.499 96 S N 2.930 118.116 115.700 -0.856 0.000 2.507 96 S HA -0.018 4.452 4.470 0.000 0.000 0.235 96 S C 1.039 175.444 174.600 -0.325 0.000 0.988 96 S CA 0.496 58.354 58.200 -0.569 0.000 0.944 96 S CB 0.067 63.121 63.200 -0.243 0.000 0.762 96 S HN 0.532 nan 8.310 nan 0.000 0.526 97 N N 1.743 120.259 118.700 -0.306 0.000 2.305 97 N HA -0.005 4.735 4.740 0.000 0.000 0.179 97 N C 1.860 177.193 175.510 -0.295 0.000 1.019 97 N CA 1.875 54.779 53.050 -0.244 0.000 0.869 97 N CB -0.427 37.949 38.487 -0.186 0.000 1.000 97 N HN 0.784 nan 8.380 nan 0.000 0.431 98 T N -1.477 112.895 114.554 -0.304 0.000 3.037 98 T HA 0.267 4.617 4.350 0.000 0.000 0.251 98 T C 1.075 175.548 174.700 -0.377 0.000 1.079 98 T CA -0.061 61.848 62.100 -0.318 0.000 1.067 98 T CB 0.189 68.931 68.868 -0.209 0.000 0.948 98 T HN 0.155 nan 8.240 nan 0.000 0.496 99 L N 0.135 121.155 121.223 -0.337 0.000 4.496 99 L HA -0.173 4.167 4.340 0.000 0.000 0.419 99 L C 0.153 177.007 176.870 -0.027 0.000 1.139 99 L CA 0.185 54.912 54.840 -0.189 0.000 0.975 99 L CB -2.406 39.426 42.059 -0.378 0.000 2.099 99 L HN 0.403 nan 8.230 nan 0.000 0.818 100 N N 1.828 120.482 118.700 -0.077 0.000 2.518 100 N HA 0.165 4.905 4.740 0.000 0.000 0.266 100 N C 0.743 176.272 175.510 0.031 0.000 1.196 100 N CA 0.553 53.600 53.050 -0.004 0.000 0.947 100 N CB 0.367 38.830 38.487 -0.041 0.000 1.098 100 N HN 0.234 nan 8.380 nan 0.000 0.450 101 N N 0.914 119.630 118.700 0.027 0.000 2.758 101 N HA -0.217 4.523 4.740 0.000 0.000 0.248 101 N C -1.355 174.107 175.510 -0.079 0.000 1.076 101 N CA 0.499 53.460 53.050 -0.148 0.000 0.696 101 N CB -1.196 37.080 38.487 -0.353 0.000 0.979 101 N HN 0.663 nan 8.380 nan 0.000 0.550 102 D N 1.348 121.760 120.400 0.020 0.000 2.551 102 D HA 0.424 5.064 4.640 0.000 0.000 0.223 102 D C 0.059 176.279 176.300 -0.134 0.000 1.144 102 D CA 0.072 54.091 54.000 0.032 0.000 1.025 102 D CB -0.196 40.717 40.800 0.188 0.000 1.085 102 D HN 0.497 nan 8.370 nan 0.000 0.506 103 I N 2.109 122.532 120.570 -0.245 0.000 2.752 103 I HA 0.430 4.600 4.170 0.000 0.000 0.295 103 I C -1.889 174.187 176.117 -0.068 0.000 1.219 103 I CA -0.899 60.283 61.300 -0.195 0.000 1.030 103 I CB 1.808 39.565 38.000 -0.405 0.000 1.259 103 I HN 0.173 nan 8.210 nan 0.000 0.423 104 M N 7.677 127.309 119.600 0.052 0.000 2.421 104 M HA 0.539 5.020 4.480 0.000 0.000 0.287 104 M C -2.296 174.135 176.300 0.218 0.000 1.183 104 M CA -0.628 54.761 55.300 0.149 0.000 0.916 104 M CB 2.280 34.924 32.600 0.073 0.000 1.701 104 M HN 0.528 nan 8.290 nan 0.000 0.470 105 L N 5.049 126.443 121.223 0.284 0.000 2.317 105 L HA 0.633 4.973 4.340 0.000 0.000 0.281 105 L C -1.054 176.012 176.870 0.326 0.000 1.024 105 L CA -0.723 54.306 54.840 0.315 0.000 0.810 105 L CB 1.994 44.221 42.059 0.280 0.000 1.240 105 L HN 0.685 nan 8.230 nan 0.000 0.427 106 I N 3.247 123.988 120.570 0.286 0.000 2.436 106 I HA 0.326 4.496 4.170 0.000 0.000 0.289 106 I C -0.269 175.768 176.117 -0.134 0.000 1.010 106 I CA -0.601 60.756 61.300 0.095 0.000 1.098 106 I CB 2.013 40.041 38.000 0.047 0.000 1.266 106 I HN 0.508 nan 8.210 nan 0.000 0.434 107 K N 7.114 127.229 120.400 -0.475 0.000 2.183 107 K HA 0.554 4.874 4.320 0.000 0.000 0.274 107 K C -0.912 175.386 176.600 -0.504 0.000 1.009 107 K CA -0.568 55.113 56.287 -1.010 0.000 0.888 107 K CB 1.043 32.770 32.500 -1.287 0.000 1.078 107 K HN 0.561 nan 8.250 nan 0.000 0.459 108 L N 4.554 125.513 121.223 -0.441 0.000 2.371 108 L HA 0.154 4.494 4.340 0.000 0.000 0.272 108 L C 1.615 178.362 176.870 -0.204 0.000 1.124 108 L CA -0.150 54.549 54.840 -0.235 0.000 0.816 108 L CB 0.965 42.930 42.059 -0.157 0.000 1.129 108 L HN 0.795 nan 8.230 nan 0.000 0.448 109 K N 1.216 121.537 120.400 -0.131 0.000 2.103 109 K HA -0.111 4.209 4.320 0.000 0.000 0.207 109 K C 0.460 177.010 176.600 -0.083 0.000 1.048 109 K CA 1.227 57.455 56.287 -0.099 0.000 0.930 109 K CB 0.244 32.705 32.500 -0.065 0.000 0.716 109 K HN 0.762 nan 8.250 nan 0.000 0.444 110 S N -1.340 114.317 115.700 -0.072 0.000 2.569 110 S HA 0.659 5.129 4.470 0.000 0.000 0.280 110 S C -0.800 173.771 174.600 -0.048 0.000 1.111 110 S CA -0.925 57.245 58.200 -0.051 0.000 0.887 110 S CB 1.864 65.046 63.200 -0.030 0.000 1.095 110 S HN 0.214 nan 8.310 nan 0.000 0.476 111 A N 1.295 124.096 122.820 -0.032 0.000 2.498 111 A HA 0.642 4.962 4.320 0.000 0.000 0.239 111 A C 0.774 178.355 177.584 -0.004 0.000 1.068 111 A CA 0.033 52.060 52.037 -0.016 0.000 0.766 111 A CB -0.629 18.372 19.000 0.001 0.000 1.003 111 A HN 1.669 nan 8.150 nan 0.000 0.497 112 A N 2.236 125.060 122.820 0.007 0.000 2.351 112 A HA 0.543 4.863 4.320 0.000 0.000 0.257 112 A C 0.611 178.207 177.584 0.021 0.000 1.087 112 A CA -0.211 51.837 52.037 0.018 0.000 0.798 112 A CB 0.108 19.127 19.000 0.031 0.000 1.033 112 A HN 0.932 nan 8.150 nan 0.000 0.488 113 S N 1.485 117.195 115.700 0.018 0.000 2.416 113 S HA 0.374 4.844 4.470 0.000 0.000 0.287 113 S C -0.121 174.493 174.600 0.024 0.000 1.139 113 S CA -0.256 57.954 58.200 0.016 0.000 1.058 113 S CB -0.183 63.021 63.200 0.007 0.000 0.967 113 S HN 0.480 nan 8.310 nan 0.000 0.495 114 L N 4.782 126.022 121.223 0.029 0.000 2.331 114 L HA 0.417 4.757 4.340 0.000 0.000 0.278 114 L C 0.413 177.301 176.870 0.029 0.000 1.106 114 L CA -0.390 54.471 54.840 0.036 0.000 0.824 114 L CB 0.185 42.270 42.059 0.042 0.000 1.142 114 L HN 0.706 nan 8.230 nan 0.000 0.443 115 N N -0.722 117.996 118.700 0.031 0.000 3.522 115 N HA 0.188 4.928 4.740 0.000 0.000 0.328 115 N C 0.348 175.875 175.510 0.029 0.000 1.623 115 N CA -0.243 52.822 53.050 0.025 0.000 0.812 115 N CB 0.407 38.904 38.487 0.017 0.000 2.008 115 N HN 0.300 nan 8.380 nan 0.000 0.601 116 S N -1.096 114.618 115.700 0.023 0.000 2.423 116 S HA -0.010 4.460 4.470 0.000 0.000 0.231 116 S C 1.411 176.024 174.600 0.022 0.000 1.014 116 S CA 0.669 58.883 58.200 0.024 0.000 0.965 116 S CB -0.292 62.919 63.200 0.019 0.000 0.785 116 S HN 0.491 nan 8.310 nan 0.000 0.495 117 R N 0.247 120.759 120.500 0.020 0.000 2.254 117 R HA 0.395 4.735 4.340 0.000 0.000 0.195 117 R C -0.464 175.850 176.300 0.023 0.000 0.957 117 R CA 0.277 56.387 56.100 0.017 0.000 1.024 117 R CB 0.433 30.743 30.300 0.016 0.000 0.952 117 R HN 0.318 nan 8.270 nan 0.000 0.484 118 V N 0.604 120.538 119.914 0.034 0.000 2.419 118 V HA 0.744 4.864 4.120 0.000 0.000 0.287 118 V C -0.842 175.289 176.094 0.062 0.000 1.017 118 V CA -0.826 61.503 62.300 0.048 0.000 0.844 118 V CB 1.319 33.171 31.823 0.047 0.000 1.011 118 V HN 0.180 nan 8.190 nan 0.000 0.429 119 A N 3.487 126.359 122.820 0.086 0.000 2.515 119 A HA 0.951 5.271 4.320 0.000 0.000 0.296 119 A C -0.079 177.599 177.584 0.157 0.000 1.094 119 A CA -0.411 51.690 52.037 0.107 0.000 0.718 119 A CB 2.044 21.106 19.000 0.104 0.000 1.307 119 A HN 0.924 nan 8.150 nan 0.000 0.408 120 S N 0.108 115.886 115.700 0.130 0.000 2.632 120 S HA 0.683 5.154 4.470 0.000 0.000 0.271 120 S C -0.236 174.428 174.600 0.106 0.000 1.260 120 S CA -0.338 57.940 58.200 0.130 0.000 1.010 120 S CB 1.003 64.259 63.200 0.093 0.000 0.965 120 S HN 1.199 nan 8.310 nan 0.000 0.534 121 I N 1.162 121.754 120.570 0.037 0.000 2.493 121 I HA 0.472 4.643 4.170 0.000 0.000 0.298 121 I C -0.108 175.963 176.117 -0.076 0.000 0.998 121 I CA -0.218 61.010 61.300 -0.120 0.000 1.137 121 I CB 1.893 39.603 38.000 -0.484 0.000 1.310 121 I HN 0.788 nan 8.210 nan 0.000 0.445 122 S N 6.504 122.159 115.700 -0.075 0.000 2.580 122 S HA 0.475 4.945 4.470 0.000 0.000 0.274 122 S C -0.135 174.439 174.600 -0.043 0.000 1.329 122 S CA -0.529 57.647 58.200 -0.041 0.000 1.036 122 S CB 0.401 63.583 63.200 -0.031 0.000 0.919 122 S HN 0.468 nan 8.310 nan 0.000 0.515 123 L N 4.346 125.559 121.223 -0.017 0.000 2.395 123 L HA 0.379 4.719 4.340 0.000 0.000 0.269 123 L C -1.729 175.140 176.870 -0.002 0.000 1.133 123 L CA -1.936 52.904 54.840 -0.000 0.000 0.812 123 L CB 0.362 42.430 42.059 0.015 0.000 1.125 123 L HN 0.403 nan 8.230 nan 0.000 0.452 124 P HA 0.136 nan 4.420 nan 0.000 0.274 124 P C -0.671 176.630 177.300 0.003 0.000 1.237 124 P CA -0.325 62.774 63.100 -0.001 0.000 0.793 124 P CB 0.997 32.697 31.700 0.001 0.000 0.977 128 c N 2.041 120.618 118.600 -0.038 0.000 2.595 128 c HA 0.831 5.401 4.570 0.000 0.000 0.384 128 c C 1.466 175.501 174.090 -0.092 0.000 1.289 128 c CA 0.235 56.528 56.329 -0.061 0.000 2.372 128 c CB -0.035 42.442 42.510 -0.055 0.000 2.593 128 c HN 1.129 nan 8.230 nan 0.000 0.639 129 A N 2.326 125.056 122.820 -0.150 0.000 2.302 129 A HA 0.624 4.944 4.320 0.000 0.000 0.285 129 A C 0.435 177.914 177.584 -0.175 0.000 1.105 129 A CA -0.141 51.794 52.037 -0.171 0.000 0.816 129 A CB 0.322 19.180 19.000 -0.236 0.000 1.067 129 A HN 1.086 nan 8.150 nan 0.000 0.489 133 G N 0.326 109.081 108.800 -0.075 0.000 2.241 133 G HA2 -0.103 3.857 3.960 0.000 0.000 0.244 133 G HA3 -0.103 3.857 3.960 0.000 0.000 0.244 133 G C 0.545 175.403 174.900 -0.070 0.000 0.998 133 G CA 0.665 45.727 45.100 -0.065 0.000 0.621 133 G HN 1.753 nan 8.290 nan 0.000 0.519 134 T N 1.584 116.085 114.554 -0.088 0.000 2.902 134 T HA 0.421 4.771 4.350 0.000 0.000 0.301 134 T C 0.346 174.998 174.700 -0.080 0.000 1.012 134 T CA 0.560 62.608 62.100 -0.086 0.000 1.151 134 T CB 1.436 70.235 68.868 -0.116 0.000 0.946 134 T HN 0.437 nan 8.240 nan 0.000 0.542 135 Q N 1.800 121.569 119.800 -0.052 0.000 2.267 135 Q HA 0.427 4.767 4.340 0.000 0.000 0.255 135 Q C -0.982 175.001 176.000 -0.028 0.000 0.923 135 Q CA -0.123 55.661 55.803 -0.032 0.000 0.925 135 Q CB 0.391 29.126 28.738 -0.005 0.000 1.195 135 Q HN 0.814 nan 8.270 nan 0.000 0.417 136 c N 2.581 121.168 118.600 -0.022 0.000 2.971 136 c HA 0.686 5.256 4.570 0.000 0.000 0.310 136 c C -1.171 172.931 174.090 0.019 0.000 1.285 136 c CA -1.070 55.249 56.329 -0.016 0.000 1.593 136 c CB 1.224 43.704 42.510 -0.050 0.000 2.076 136 c HN 0.835 nan 8.230 nan 0.000 0.472 137 L N 2.183 123.426 121.223 0.033 0.000 2.313 137 L HA 0.745 5.085 4.340 0.000 0.000 0.283 137 L C -0.849 176.043 176.870 0.037 0.000 1.013 137 L CA -0.039 54.835 54.840 0.057 0.000 0.816 137 L CB 0.425 42.538 42.059 0.091 0.000 1.236 137 L HN 0.592 nan 8.230 nan 0.000 0.419 138 I N 4.181 124.759 120.570 0.014 0.000 2.474 138 I HA 0.663 4.833 4.170 0.000 0.000 0.294 138 I C -0.315 175.780 176.117 -0.038 0.000 1.005 138 I CA -0.367 60.937 61.300 0.006 0.000 1.113 138 I CB 2.040 40.049 38.000 0.015 0.000 1.289 138 I HN 0.753 nan 8.210 nan 0.000 0.436 139 S N 3.114 118.786 115.700 -0.047 0.000 2.579 139 S HA 1.006 5.477 4.470 0.000 0.000 0.272 139 S C -0.562 173.930 174.600 -0.180 0.000 1.141 139 S CA -0.711 57.388 58.200 -0.169 0.000 0.843 139 S CB 2.467 65.526 63.200 -0.236 0.000 1.122 139 S HN 1.150 nan 8.310 nan 0.000 0.468 140 G N -0.316 108.283 108.800 -0.336 0.000 2.316 140 G HA2 0.390 4.351 3.960 0.000 0.000 0.296 140 G HA3 0.390 4.351 3.960 0.000 0.000 0.296 140 G C -1.546 173.126 174.900 -0.381 0.000 1.399 140 G CA -0.806 44.116 45.100 -0.297 0.000 0.833 140 G HN 0.646 nan 8.290 nan 0.000 0.565 141 W N 1.366 122.608 121.300 -0.097 0.000 3.015 141 W HA 0.422 5.082 4.660 0.000 0.000 0.429 141 W C 0.972 177.518 176.519 0.045 0.000 0.976 141 W CA -0.179 57.065 57.345 -0.168 0.000 2.086 141 W CB 0.890 29.999 29.460 -0.585 0.000 1.125 141 W HN 0.808 nan 8.180 nan 0.000 0.721 142 G N 1.091 110.075 108.800 0.307 0.000 2.588 142 G HA2 -0.045 3.915 3.960 0.000 0.000 0.278 142 G HA3 -0.045 3.915 3.960 0.000 0.000 0.278 142 G C 0.064 175.177 174.900 0.355 0.000 1.307 142 G CA -0.438 44.902 45.100 0.399 0.000 1.016 142 G HN -0.051 nan 8.290 nan 0.000 0.503 143 N N -0.741 118.130 118.700 0.286 0.000 2.353 143 N HA -0.010 4.730 4.740 0.000 0.000 0.248 143 N C 1.467 176.975 175.510 -0.002 0.000 1.240 143 N CA 0.809 53.828 53.050 -0.050 0.000 0.862 143 N CB 0.963 39.378 38.487 -0.120 0.000 1.086 143 N HN 0.485 nan 8.380 nan 0.000 0.453 144 T N -0.740 113.785 114.554 -0.048 0.000 3.054 144 T HA 0.250 4.600 4.350 0.000 0.000 0.255 144 T C 0.269 174.954 174.700 -0.026 0.000 1.035 144 T CA 0.088 62.178 62.100 -0.016 0.000 0.941 144 T CB 0.140 69.005 68.868 -0.006 0.000 1.026 144 T HN 0.331 nan 8.240 nan 0.000 0.533 145 K N 0.933 121.303 120.400 -0.050 0.000 2.270 145 K HA 0.517 4.837 4.320 0.000 0.000 0.255 145 K C 0.732 177.319 176.600 -0.022 0.000 0.936 145 K CA -0.449 55.816 56.287 -0.036 0.000 0.809 145 K CB 2.004 34.473 32.500 -0.051 0.000 1.131 145 K HN -0.030 nan 8.250 nan 0.000 0.427 146 S N 1.313 117.010 115.700 -0.006 0.000 2.387 146 S HA -0.075 4.395 4.470 0.000 0.000 0.226 146 S C 0.659 175.262 174.600 0.005 0.000 1.026 146 S CA 1.074 59.279 58.200 0.007 0.000 0.972 146 S CB 0.116 63.324 63.200 0.012 0.000 0.814 146 S HN 0.644 nan 8.310 nan 0.000 0.477 147 S N 0.261 115.959 115.700 -0.003 0.000 2.406 147 S HA 0.739 5.209 4.470 0.000 0.000 0.224 147 S C 0.073 174.665 174.600 -0.013 0.000 1.426 147 S CA -0.128 58.070 58.200 -0.003 0.000 1.179 147 S CB 0.507 63.708 63.200 0.001 0.000 1.042 147 S HN 0.901 nan 8.310 nan 0.000 0.479 148 G N 1.329 110.117 108.800 -0.020 0.000 2.315 148 G HA2 0.283 4.243 3.960 0.000 0.000 0.296 148 G HA3 0.283 4.243 3.960 0.000 0.000 0.296 148 G C -1.098 173.760 174.900 -0.071 0.000 1.289 148 G CA -0.630 44.450 45.100 -0.034 0.000 0.996 148 G HN 0.722 nan 8.290 nan 0.000 0.487 149 T N 0.335 114.830 114.554 -0.099 0.000 2.881 149 T HA 0.699 5.050 4.350 0.000 0.000 0.291 149 T C -0.659 173.900 174.700 -0.236 0.000 0.990 149 T CA 0.206 62.180 62.100 -0.210 0.000 0.976 149 T CB 1.462 70.236 68.868 -0.157 0.000 0.970 149 T HN 1.392 nan 8.240 nan 0.000 0.438 150 S N 3.068 118.551 115.700 -0.363 0.000 2.609 150 S HA 0.480 4.950 4.470 0.000 0.000 0.250 150 S C -1.618 172.835 174.600 -0.245 0.000 1.112 150 S CA -0.603 57.467 58.200 -0.218 0.000 1.102 150 S CB 0.175 63.318 63.200 -0.095 0.000 1.124 150 S HN 0.516 nan 8.310 nan 0.000 0.460 151 Y N 4.749 125.090 120.300 0.069 0.000 2.313 151 Y HA 0.498 5.048 4.550 0.000 0.000 0.332 151 Y C -1.440 174.510 175.900 0.082 0.000 1.071 151 Y CA -1.716 56.438 58.100 0.090 0.000 1.169 151 Y CB 0.641 39.166 38.460 0.107 0.000 1.192 151 Y HN 0.477 nan 8.280 nan 0.000 0.487 152 P HA 0.175 nan 4.420 nan 0.000 0.278 152 P C -0.409 177.018 177.300 0.213 0.000 1.258 152 P CA -0.299 62.911 63.100 0.183 0.000 0.811 152 P CB 1.841 33.626 31.700 0.141 0.000 1.063 153 D N -0.554 119.944 120.400 0.164 0.000 2.201 153 D HA 0.009 4.649 4.640 0.000 0.000 0.209 153 D C 0.863 177.306 176.300 0.237 0.000 0.961 153 D CA 1.019 55.104 54.000 0.142 0.000 0.861 153 D CB 0.150 41.005 40.800 0.092 0.000 0.997 153 D HN 0.279 nan 8.370 nan 0.000 0.486 154 V N -0.341 119.710 119.914 0.228 0.000 2.966 154 V HA 0.410 4.530 4.120 0.000 0.000 0.317 154 V C 0.097 176.261 176.094 0.117 0.000 1.070 154 V CA -1.230 61.220 62.300 0.250 0.000 1.008 154 V CB 1.659 33.549 31.823 0.111 0.000 1.070 154 V HN -0.108 nan 8.190 nan 0.000 0.457 155 L N 3.050 124.216 121.223 -0.095 0.000 2.455 155 L HA 0.371 4.712 4.340 0.000 0.000 0.272 155 L C 0.236 176.842 176.870 -0.439 0.000 1.174 155 L CA 0.688 55.103 54.840 -0.707 0.000 0.869 155 L CB -0.167 41.443 42.059 -0.747 0.000 1.130 155 L HN 0.738 nan 8.230 nan 0.000 0.474 156 K N 4.009 124.127 120.400 -0.469 0.000 2.156 156 K HA 0.510 4.830 4.320 0.000 0.000 0.250 156 K C -0.987 175.357 176.600 -0.427 0.000 0.955 156 K CA -0.414 55.663 56.287 -0.350 0.000 0.855 156 K CB 1.650 34.017 32.500 -0.220 0.000 1.101 156 K HN 0.611 nan 8.250 nan 0.000 0.434 157 c N 1.677 119.922 118.600 -0.591 0.000 2.707 157 c HA 0.703 5.273 4.570 0.000 0.000 0.313 157 c C -1.023 172.707 174.090 -0.600 0.000 1.209 157 c CA -0.793 55.125 56.329 -0.685 0.000 1.635 157 c CB 1.319 43.224 42.510 -1.008 0.000 2.206 157 c HN 0.745 nan 8.230 nan 0.000 0.485 158 L N 2.591 123.676 121.223 -0.229 0.000 2.543 158 L HA 0.493 4.833 4.340 0.000 0.000 0.265 158 L C -1.070 175.881 176.870 0.135 0.000 0.945 158 L CA -0.177 54.679 54.840 0.028 0.000 0.869 158 L CB 1.152 43.242 42.059 0.052 0.000 1.294 158 L HN 0.629 nan 8.230 nan 0.000 0.405 159 K N 4.114 124.661 120.400 0.245 0.000 2.211 159 K HA 0.865 5.185 4.320 0.000 0.000 0.275 159 K C -0.843 175.904 176.600 0.245 0.000 1.024 159 K CA -0.321 56.089 56.287 0.204 0.000 0.887 159 K CB 1.596 34.216 32.500 0.200 0.000 1.084 159 K HN 0.719 nan 8.250 nan 0.000 0.463 160 A N 4.405 127.304 122.820 0.133 0.000 2.515 160 A HA 0.660 4.980 4.320 0.000 0.000 0.298 160 A C -2.788 174.743 177.584 -0.089 0.000 1.059 160 A CA -1.562 50.495 52.037 0.033 0.000 0.698 160 A CB 1.641 20.675 19.000 0.057 0.000 1.289 160 A HN 0.449 nan 8.150 nan 0.000 0.404 161 P HA 0.541 nan 4.420 nan 0.000 0.290 161 P C -0.736 176.490 177.300 -0.123 0.000 1.283 161 P CA -0.450 62.559 63.100 -0.152 0.000 0.869 161 P CB 1.162 32.760 31.700 -0.169 0.000 1.100 162 I N 2.247 122.758 120.570 -0.099 0.000 2.496 162 I HA 0.126 4.296 4.170 0.000 0.000 0.285 162 I C 0.919 177.010 176.117 -0.044 0.000 1.080 162 I CA -0.365 60.896 61.300 -0.065 0.000 1.404 162 I CB 0.189 38.057 38.000 -0.219 0.000 1.403 162 I HN 0.112 nan 8.210 nan 0.000 0.539 163 L N 5.066 126.303 121.223 0.023 0.000 2.439 163 L HA 0.323 4.663 4.340 0.000 0.000 0.259 163 L C 0.772 177.654 176.870 0.020 0.000 1.129 163 L CA -0.641 54.205 54.840 0.010 0.000 0.803 163 L CB 1.079 43.156 42.059 0.029 0.000 1.161 163 L HN 0.665 nan 8.230 nan 0.000 0.462 164 S N -1.336 114.370 115.700 0.009 0.000 2.579 164 S HA -0.033 4.437 4.470 0.000 0.000 0.275 164 S C 0.523 175.144 174.600 0.036 0.000 1.345 164 S CA -0.456 57.751 58.200 0.011 0.000 1.031 164 S CB 1.164 64.366 63.200 0.004 0.000 0.892 164 S HN 0.723 nan 8.310 nan 0.000 0.529 165 D N 1.527 121.949 120.400 0.037 0.000 2.144 165 D HA -0.147 4.494 4.640 0.000 0.000 0.199 165 D C 2.173 178.503 176.300 0.051 0.000 0.984 165 D CA 1.868 55.901 54.000 0.055 0.000 0.834 165 D CB -0.239 40.589 40.800 0.046 0.000 0.955 165 D HN 0.691 nan 8.370 nan 0.000 0.465 166 S N -1.201 114.519 115.700 0.033 0.000 2.383 166 S HA -0.116 4.354 4.470 0.000 0.000 0.227 166 S C 2.130 176.747 174.600 0.027 0.000 1.026 166 S CA 1.183 59.401 58.200 0.028 0.000 0.981 166 S CB -0.397 62.814 63.200 0.017 0.000 0.818 166 S HN 0.099 nan 8.310 nan 0.000 0.472 167 S N 0.608 116.323 115.700 0.024 0.000 2.387 167 S HA -0.064 4.406 4.470 0.000 0.000 0.226 167 S C 2.124 176.739 174.600 0.025 0.000 1.026 167 S CA 0.848 59.058 58.200 0.015 0.000 0.972 167 S CB -0.855 62.351 63.200 0.009 0.000 0.814 167 S HN 0.749 nan 8.310 nan 0.000 0.477 168 c N 2.037 120.672 118.600 0.059 0.000 2.436 168 c HA -0.017 4.553 4.570 0.000 0.000 0.277 168 c C 2.503 176.670 174.090 0.128 0.000 1.241 168 c CA 1.032 57.424 56.329 0.106 0.000 1.721 168 c CB -0.988 41.598 42.510 0.127 0.000 2.043 168 c HN 0.506 nan 8.230 nan 0.000 0.472 169 K N 0.991 121.453 120.400 0.104 0.000 2.211 169 K HA -0.089 4.231 4.320 0.000 0.000 0.203 169 K C 2.205 178.848 176.600 0.072 0.000 1.050 169 K CA 1.674 58.025 56.287 0.108 0.000 0.945 169 K CB -0.076 32.474 32.500 0.083 0.000 0.732 169 K HN 0.742 nan 8.250 nan 0.000 0.451 170 S N 0.161 115.881 115.700 0.033 0.000 2.428 170 S HA -0.017 4.453 4.470 0.000 0.000 0.230 170 S C 2.163 176.738 174.600 -0.042 0.000 1.014 170 S CA 0.696 58.898 58.200 0.003 0.000 0.957 170 S CB -0.012 63.185 63.200 -0.005 0.000 0.784 170 S HN 0.252 nan 8.310 nan 0.000 0.499 171 A N 0.253 123.019 122.820 -0.089 0.000 1.930 171 A HA 0.263 4.583 4.320 0.000 0.000 0.215 171 A C 0.512 177.831 177.584 -0.441 0.000 1.176 171 A CA 0.508 52.369 52.037 -0.294 0.000 0.632 171 A CB -0.407 18.359 19.000 -0.389 0.000 0.819 171 A HN 0.602 nan 8.150 nan 0.000 0.445 172 Y N -0.463 119.868 120.300 0.051 0.000 2.562 172 Y HA 0.345 4.895 4.550 -0.000 0.000 0.363 172 Y C -2.722 173.236 175.900 0.097 0.000 0.991 172 Y CA -3.399 54.762 58.100 0.102 0.000 1.121 172 Y CB 0.129 38.684 38.460 0.159 0.000 1.159 172 Y HN 0.102 nan 8.280 nan 0.000 0.651 173 P HA 0.015 nan 4.420 nan 0.000 0.258 173 P C 0.993 178.365 177.300 0.120 0.000 1.172 173 P CA 1.577 64.745 63.100 0.113 0.000 0.762 173 P CB 0.531 32.272 31.700 0.068 0.000 0.764 174 G N 3.300 112.160 108.800 0.100 0.000 2.203 174 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 174 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 174 G C 0.612 175.562 174.900 0.083 0.000 1.012 174 G CA 0.340 45.486 45.100 0.077 0.000 0.749 174 G HN 0.610 nan 8.290 nan 0.000 0.512 175 Q N -1.186 118.701 119.800 0.144 0.000 2.185 175 Q HA 0.329 4.669 4.340 0.000 0.000 0.234 175 Q C 0.618 176.742 176.000 0.206 0.000 0.819 175 Q CA -0.242 55.647 55.803 0.143 0.000 0.961 175 Q CB 1.131 29.997 28.738 0.214 0.000 1.140 175 Q HN 0.499 nan 8.270 nan 0.000 0.492 176 I N 2.668 123.359 120.570 0.202 0.000 2.315 176 I HA 0.169 4.339 4.170 0.000 0.000 0.291 176 I C 0.833 177.024 176.117 0.124 0.000 1.006 176 I CA 0.055 61.466 61.300 0.186 0.000 1.265 176 I CB 0.709 38.810 38.000 0.168 0.000 1.387 176 I HN 0.058 nan 8.210 nan 0.000 0.475 177 T N 1.410 116.033 114.554 0.116 0.000 2.910 177 T HA 0.251 4.601 4.350 0.000 0.000 0.279 177 T C 1.220 175.968 174.700 0.081 0.000 0.989 177 T CA -0.220 61.926 62.100 0.077 0.000 0.968 177 T CB 1.244 70.147 68.868 0.058 0.000 1.135 177 T HN 0.569 nan 8.240 nan 0.000 0.562 178 S N 0.095 115.827 115.700 0.053 0.000 2.547 178 S HA -0.050 4.420 4.470 0.000 0.000 0.235 178 S C 0.944 175.579 174.600 0.059 0.000 0.980 178 S CA 0.168 58.396 58.200 0.047 0.000 0.941 178 S CB -0.649 62.559 63.200 0.013 0.000 0.763 178 S HN 0.696 nan 8.310 nan 0.000 0.532 179 N N 0.878 119.626 118.700 0.080 0.000 2.251 179 N HA 0.384 5.124 4.740 0.000 0.000 0.217 179 N C -0.440 175.187 175.510 0.195 0.000 1.124 179 N CA 0.224 53.352 53.050 0.130 0.000 0.843 179 N CB 0.308 38.889 38.487 0.157 0.000 1.024 179 N HN 0.532 nan 8.380 nan 0.000 0.501 180 M N 0.235 119.937 119.600 0.171 0.000 2.593 180 M HA 0.502 4.982 4.480 0.000 0.000 0.290 180 M C -1.336 175.088 176.300 0.207 0.000 1.244 180 M CA -1.052 54.327 55.300 0.131 0.000 0.857 180 M CB 2.644 35.306 32.600 0.103 0.000 1.738 180 M HN -0.040 nan 8.290 nan 0.000 0.461 181 F N -1.037 118.960 119.950 0.079 0.000 2.654 181 F HA 0.800 5.327 4.527 -0.000 0.000 0.308 181 F C -1.677 174.178 175.800 0.092 0.000 1.108 181 F CA -1.324 56.718 58.000 0.071 0.000 0.957 181 F CB 0.717 39.756 39.000 0.065 0.000 1.309 181 F HN 0.528 nan 8.300 nan 0.000 0.446 182 c N 2.333 121.129 118.600 0.326 0.000 2.366 182 c HA 0.940 5.510 4.570 0.000 0.000 0.345 182 c C 0.097 174.411 174.090 0.374 0.000 1.209 182 c CA -0.029 56.436 56.329 0.227 0.000 2.050 182 c CB 0.583 43.182 42.510 0.148 0.000 2.359 182 c HN 1.082 nan 8.230 nan 0.000 0.527 183 A N 2.334 125.353 122.820 0.331 0.000 2.530 183 A HA 0.635 4.955 4.320 0.000 0.000 0.279 183 A C -1.453 176.211 177.584 0.133 0.000 1.109 183 A CA -0.379 51.773 52.037 0.192 0.000 0.763 183 A CB 0.252 19.301 19.000 0.081 0.000 1.257 183 A HN 0.767 nan 8.150 nan 0.000 0.424 184 Y N 2.550 122.887 120.300 0.060 0.000 2.327 184 Y HA 0.328 4.878 4.550 0.001 0.000 0.336 184 Y C 1.307 177.225 175.900 0.029 0.000 1.035 184 Y CA -0.556 57.569 58.100 0.041 0.000 1.165 184 Y CB 1.077 39.559 38.460 0.036 0.000 1.181 184 Y HN 0.625 nan 8.280 nan 0.000 0.494 185 L N 1.704 123.002 121.223 0.125 0.000 2.376 185 L HA -0.117 4.223 4.340 0.000 0.000 0.219 185 L C 1.167 178.082 176.870 0.074 0.000 1.133 185 L CA 1.004 55.886 54.840 0.070 0.000 0.816 185 L CB -0.162 41.916 42.059 0.031 0.000 0.933 185 L HN 0.683 nan 8.230 nan 0.000 0.449 186 E N 0.387 120.652 120.200 0.107 0.000 2.358 186 E HA 0.131 4.481 4.350 0.000 0.000 0.195 186 E C 0.902 177.537 176.600 0.059 0.000 1.010 186 E CA 0.540 56.982 56.400 0.071 0.000 0.856 186 E CB -0.064 29.676 29.700 0.067 0.000 0.795 186 E HN 0.339 nan 8.360 nan 0.000 0.504 187 G N 1.771 110.623 108.800 0.087 0.000 3.445 187 G HA2 -0.239 3.721 3.960 0.000 0.000 0.680 187 G HA3 -0.239 3.721 3.960 0.000 0.000 0.680 187 G C -0.876 174.043 174.900 0.031 0.000 0.972 187 G CA -0.343 44.796 45.100 0.064 0.000 0.798 187 G HN 0.143 nan 8.290 nan 0.000 0.461 188 K N 0.456 120.851 120.400 -0.008 0.000 7.188 188 K HA 0.006 4.327 4.320 0.000 0.000 0.734 188 K C -0.438 176.253 176.600 0.151 0.000 2.514 188 K CA 1.444 57.736 56.287 0.008 0.000 1.818 188 K CB -0.229 32.147 32.500 -0.207 0.000 2.025 188 K HN 1.212 nan 8.250 nan 0.000 0.292 189 D N 0.064 120.543 120.400 0.133 0.000 2.755 189 D HA 0.280 4.920 4.640 0.000 0.000 0.277 189 D C -1.025 175.355 176.300 0.133 0.000 1.261 189 D CA 0.224 54.321 54.000 0.162 0.000 0.759 189 D CB 1.138 42.016 40.800 0.130 0.000 1.279 189 D HN 0.338 nan 8.370 nan 0.000 0.420 190 S N -0.342 115.452 115.700 0.157 0.000 2.681 190 S HA 0.796 5.267 4.470 0.000 0.000 0.270 190 S C 0.018 174.678 174.600 0.101 0.000 1.209 190 S CA -0.469 57.814 58.200 0.138 0.000 0.988 190 S CB 1.462 64.781 63.200 0.200 0.000 1.006 190 S HN 0.774 nan 8.310 nan 0.000 0.558 191 c N -0.457 118.210 118.600 0.111 0.000 3.293 191 c HA 0.482 5.053 4.570 0.000 0.000 0.362 191 c C -0.858 173.329 174.090 0.161 0.000 1.539 191 c CA -0.553 55.844 56.329 0.113 0.000 1.201 191 c CB 1.061 43.628 42.510 0.096 0.000 1.770 191 c HN 1.087 nan 8.230 nan 0.000 0.440 192 Q N 0.617 120.523 119.800 0.177 0.000 2.283 192 Q HA 0.365 4.705 4.340 0.000 0.000 0.301 192 Q C 1.098 177.290 176.000 0.319 0.000 1.063 192 Q CA 1.943 57.887 55.803 0.235 0.000 0.952 192 Q CB 0.162 29.040 28.738 0.234 0.000 1.166 192 Q HN 1.684 nan 8.270 nan 0.000 0.381 193 G N 3.855 112.834 108.800 0.298 0.000 2.279 193 G HA2 -0.218 3.742 3.960 0.000 0.000 0.223 193 G HA3 -0.218 3.742 3.960 0.000 0.000 0.223 193 G C 0.443 175.551 174.900 0.348 0.000 1.015 193 G CA 0.225 45.527 45.100 0.337 0.000 0.621 193 G HN 0.734 nan 8.290 nan 0.000 0.506 194 D N 1.430 121.991 120.400 0.269 0.000 2.333 194 D HA 0.174 4.814 4.640 0.000 0.000 0.208 194 D C 1.386 177.794 176.300 0.181 0.000 0.984 194 D CA 0.886 55.017 54.000 0.218 0.000 0.873 194 D CB -0.015 40.886 40.800 0.167 0.000 0.935 194 D HN 0.434 nan 8.370 nan 0.000 0.521 195 S N -0.140 115.668 115.700 0.180 0.000 2.599 195 S HA 0.215 4.685 4.470 0.000 0.000 0.303 195 S C 1.623 176.253 174.600 0.050 0.000 1.267 195 S CA 0.733 59.030 58.200 0.161 0.000 1.055 195 S CB 0.628 63.970 63.200 0.236 0.000 0.790 195 S HN 0.478 nan 8.310 nan 0.000 0.500 196 G N 2.043 110.875 108.800 0.054 0.000 2.205 196 G HA2 -0.196 3.764 3.960 0.000 0.000 0.261 196 G HA3 -0.196 3.764 3.960 0.000 0.000 0.261 196 G C 0.450 175.390 174.900 0.067 0.000 0.980 196 G CA 0.059 45.166 45.100 0.011 0.000 0.632 196 G HN 1.188 nan 8.290 nan 0.000 0.533 197 G N 0.609 109.474 108.800 0.108 0.000 2.651 197 G HA2 0.599 4.559 3.960 0.000 0.000 0.260 197 G HA3 0.599 4.559 3.960 0.000 0.000 0.260 197 G C -1.864 173.123 174.900 0.144 0.000 1.216 197 G CA -0.228 44.949 45.100 0.129 0.000 0.913 197 G HN 0.365 nan 8.290 nan 0.000 0.535 198 P HA 0.349 nan 4.420 nan 0.000 0.282 198 P C -0.915 176.450 177.300 0.108 0.000 1.249 198 P CA -0.420 62.768 63.100 0.146 0.000 0.806 198 P CB 1.967 33.808 31.700 0.236 0.000 0.984 199 V N 3.481 123.433 119.914 0.065 0.000 2.357 199 V HA 0.191 4.312 4.120 0.000 0.000 0.281 199 V C 0.114 176.214 176.094 0.010 0.000 1.015 199 V CA -0.622 61.680 62.300 0.002 0.000 0.827 199 V CB 1.793 33.580 31.823 -0.061 0.000 1.018 199 V HN 0.276 nan 8.190 nan 0.000 0.432 200 V N 3.995 123.910 119.914 0.001 0.000 2.435 200 V HA 0.503 4.623 4.120 0.000 0.000 0.290 200 V C -0.204 175.874 176.094 -0.026 0.000 1.030 200 V CA -0.340 61.934 62.300 -0.043 0.000 0.881 200 V CB 1.746 33.517 31.823 -0.086 0.000 0.983 200 V HN 0.960 nan 8.190 nan 0.000 0.445 201 c N 3.300 121.871 118.600 -0.047 0.000 2.364 201 c HA 0.563 5.133 4.570 0.000 0.000 0.324 201 c C 0.695 174.760 174.090 -0.043 0.000 1.234 201 c CA -0.574 55.727 56.329 -0.046 0.000 1.417 201 c CB 0.430 42.894 42.510 -0.077 0.000 2.101 201 c HN 1.224 nan 8.230 nan 0.000 0.466 202 S N 0.719 116.404 115.700 -0.026 0.000 3.631 202 S HA -0.078 4.392 4.470 0.000 0.000 0.366 202 S C 1.041 175.627 174.600 -0.023 0.000 0.993 202 S CA 1.103 59.291 58.200 -0.020 0.000 1.167 202 S CB -1.924 61.260 63.200 -0.027 0.000 0.909 202 S HN 2.948 nan 8.310 nan 0.000 0.478 203 G N -0.757 108.030 108.800 -0.022 0.000 2.155 203 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 203 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 203 G C 0.094 174.952 174.900 -0.071 0.000 0.983 203 G CA 0.881 45.961 45.100 -0.035 0.000 0.676 203 G HN 0.900 nan 8.290 nan 0.000 0.528 210 Q N 2.309 122.129 119.800 0.033 0.000 2.391 210 Q HA 0.504 4.844 4.340 0.000 0.000 0.211 210 Q C 0.614 176.782 176.000 0.279 0.000 0.908 210 Q CA 0.849 56.700 55.803 0.080 0.000 0.920 210 Q CB 1.689 30.399 28.738 -0.046 0.000 1.056 210 Q HN 0.773 nan 8.270 nan 0.000 0.523 211 G N 0.066 109.034 108.800 0.279 0.000 2.695 211 G HA2 0.674 4.634 3.960 0.000 0.000 0.290 211 G HA3 0.674 4.634 3.960 0.000 0.000 0.290 211 G C -1.391 173.624 174.900 0.192 0.000 1.410 211 G CA -0.585 44.716 45.100 0.334 0.000 0.844 211 G HN 0.017 nan 8.290 nan 0.000 0.478 212 I N 0.626 121.309 120.570 0.188 0.000 2.498 212 I HA 0.254 4.424 4.170 0.000 0.000 0.290 212 I C -0.057 176.204 176.117 0.240 0.000 1.032 212 I CA -1.078 60.327 61.300 0.175 0.000 1.073 212 I CB 2.404 40.470 38.000 0.110 0.000 1.251 212 I HN 0.146 nan 8.210 nan 0.000 0.426 213 V N 5.164 125.240 119.914 0.269 0.000 2.475 213 V HA -0.035 4.085 4.120 0.000 0.000 0.292 213 V C 0.850 176.997 176.094 0.087 0.000 1.003 213 V CA 0.779 63.198 62.300 0.198 0.000 1.120 213 V CB 0.665 32.613 31.823 0.209 0.000 0.937 213 V HN 0.973 nan 8.190 nan 0.000 0.476 214 S N 5.171 120.811 115.700 -0.101 0.000 3.142 214 S HA 0.348 4.818 4.470 0.000 0.000 0.223 214 S C 0.077 174.728 174.600 0.084 0.000 0.939 214 S CA 0.055 58.304 58.200 0.083 0.000 0.826 214 S CB 0.497 63.757 63.200 0.100 0.000 0.823 214 S HN 0.877 nan 8.310 nan 0.000 0.612 215 W N -0.123 120.984 121.300 -0.322 0.000 2.874 215 W HA 0.649 5.309 4.660 -0.000 0.000 0.403 215 W C -0.454 175.877 176.519 -0.312 0.000 1.144 215 W CA -0.435 56.735 57.345 -0.292 0.000 1.175 215 W CB 0.305 29.590 29.460 -0.293 0.000 1.483 215 W HN 0.608 nan 8.180 nan 0.000 0.591 216 G N 0.171 108.993 108.800 0.036 0.000 2.338 216 G HA2 0.401 4.361 3.960 0.000 0.000 0.295 216 G HA3 0.401 4.361 3.960 0.000 0.000 0.295 216 G C -1.965 173.055 174.900 0.200 0.000 1.461 216 G CA -0.196 44.833 45.100 -0.118 0.000 0.817 216 G HN 0.668 nan 8.290 nan 0.000 0.556 220 c N 0.974 119.613 118.600 0.065 0.000 3.246 220 c HA 0.779 5.350 4.570 0.000 0.000 0.204 220 c C -0.528 173.596 174.090 0.056 0.000 1.879 220 c CA -0.584 55.782 56.329 0.061 0.000 1.318 220 c CB -0.794 41.749 42.510 0.055 0.000 2.288 220 c HN 0.582 nan 8.230 nan 0.000 0.530 221 Q N 1.012 120.844 119.800 0.053 0.000 2.852 221 Q HA 0.131 4.471 4.340 0.000 0.000 0.250 221 Q C -1.180 174.840 176.000 0.034 0.000 0.988 221 Q CA -0.362 55.465 55.803 0.040 0.000 0.905 221 Q CB 1.046 29.808 28.738 0.040 0.000 1.896 221 Q HN 0.769 nan 8.270 nan 0.000 0.464 222 K N 0.425 120.839 120.400 0.023 0.000 2.382 222 K HA 0.313 4.633 4.320 0.000 0.000 0.275 222 K C -0.068 176.528 176.600 -0.007 0.000 1.009 222 K CA 0.564 56.862 56.287 0.018 0.000 0.970 222 K CB 0.371 32.879 32.500 0.014 0.000 0.934 222 K HN 0.711 nan 8.250 nan 0.000 0.479 223 N N 0.372 119.063 118.700 -0.015 0.000 2.753 223 N HA -0.149 4.591 4.740 0.000 0.000 0.251 223 N C -1.181 174.247 175.510 -0.137 0.000 1.097 223 N CA 0.771 53.783 53.050 -0.063 0.000 0.786 223 N CB -0.383 38.066 38.487 -0.065 0.000 1.137 223 N HN 0.576 nan 8.380 nan 0.000 0.566 224 K N -0.009 120.341 120.400 -0.084 0.000 2.920 224 K HA 0.273 4.593 4.320 0.000 0.000 0.175 224 K C -2.508 174.124 176.600 0.052 0.000 1.099 224 K CA -1.148 55.078 56.287 -0.103 0.000 0.939 224 K CB 1.414 33.909 32.500 -0.008 0.000 1.148 224 K HN 0.142 nan 8.250 nan 0.000 0.613 225 P HA 0.057 nan 4.420 nan 0.000 0.273 225 P C 0.427 177.780 177.300 0.088 0.000 1.250 225 P CA -0.139 63.025 63.100 0.107 0.000 0.793 225 P CB 0.829 32.585 31.700 0.093 0.000 1.011 226 G N -0.340 108.480 108.800 0.034 0.000 2.483 226 G HA2 0.424 4.384 3.960 0.000 0.000 0.248 226 G HA3 0.424 4.384 3.960 0.000 0.000 0.248 226 G C -0.588 174.003 174.900 -0.516 0.000 1.248 226 G CA -0.398 44.556 45.100 -0.244 0.000 0.838 226 G HN 0.344 nan 8.290 nan 0.000 0.566 227 V N 1.617 120.889 119.914 -1.069 0.000 2.513 227 V HA 0.508 4.629 4.120 0.000 0.000 0.299 227 V C -0.944 174.395 176.094 -1.257 0.000 1.035 227 V CA -0.610 61.008 62.300 -1.138 0.000 0.889 227 V CB 1.054 31.763 31.823 -1.857 0.000 0.988 227 V HN 0.654 nan 8.190 nan 0.000 0.440 228 Y N 0.480 120.354 120.300 -0.710 0.000 2.499 228 Y HA 0.476 5.026 4.550 0.000 0.000 0.347 228 Y C 0.701 176.283 175.900 -0.530 0.000 0.987 228 Y CA -0.908 56.784 58.100 -0.680 0.000 1.044 228 Y CB 1.922 39.747 38.460 -1.058 0.000 1.245 228 Y HN 0.514 nan 8.280 nan 0.000 0.461 229 T N 2.512 117.023 114.554 -0.071 0.000 2.834 229 T HA 0.057 4.407 4.350 0.000 0.000 0.298 229 T C 0.033 174.852 174.700 0.198 0.000 0.966 229 T CA -0.429 61.713 62.100 0.070 0.000 1.141 229 T CB 0.108 69.011 68.868 0.059 0.000 0.905 229 T HN 0.373 nan 8.240 nan 0.000 0.535 230 K N 4.109 124.716 120.400 0.345 0.000 2.171 230 K HA 0.186 4.506 4.320 0.000 0.000 0.274 230 K C 1.113 177.972 176.600 0.432 0.000 1.110 230 K CA -0.329 56.250 56.287 0.486 0.000 0.952 230 K CB -0.148 32.594 32.500 0.403 0.000 1.309 230 K HN 0.390 nan 8.250 nan 0.000 0.414 231 V N 3.257 123.405 119.914 0.390 0.000 2.392 231 V HA -0.372 3.749 4.120 0.000 0.000 0.249 231 V C 2.342 178.605 176.094 0.281 0.000 1.059 231 V CA 1.969 64.485 62.300 0.360 0.000 1.051 231 V CB -1.039 30.925 31.823 0.236 0.000 0.658 231 V HN 1.005 nan 8.190 nan 0.000 0.455 232 c N 0.417 119.118 118.600 0.169 0.000 2.409 232 c HA -0.103 4.467 4.570 0.000 0.000 0.284 232 c C 2.221 176.334 174.090 0.038 0.000 1.354 232 c CA 0.754 57.134 56.329 0.084 0.000 1.787 232 c CB -1.706 40.823 42.510 0.032 0.000 1.900 232 c HN 0.582 nan 8.230 nan 0.000 0.520 233 N N -0.107 118.581 118.700 -0.020 0.000 2.463 233 N HA 0.068 4.808 4.740 0.000 0.000 0.181 233 N C 0.675 175.951 175.510 -0.390 0.000 1.078 233 N CA 0.901 53.799 53.050 -0.254 0.000 0.902 233 N CB -0.326 37.889 38.487 -0.454 0.000 0.970 233 N HN 0.768 nan 8.380 nan 0.000 0.451 234 Y N -1.107 119.267 120.300 0.122 0.000 2.481 234 Y HA 0.258 4.808 4.550 0.001 0.000 0.247 234 Y C 1.802 177.844 175.900 0.235 0.000 1.151 234 Y CA -0.289 57.938 58.100 0.212 0.000 1.238 234 Y CB 0.186 38.787 38.460 0.236 0.000 1.179 234 Y HN -0.213 nan 8.280 nan 0.000 0.524 235 V N -0.686 119.370 119.914 0.237 0.000 2.282 235 V HA -0.324 3.796 4.120 0.000 0.000 0.249 235 V C 2.139 178.309 176.094 0.125 0.000 1.057 235 V CA 2.515 64.908 62.300 0.155 0.000 1.032 235 V CB -0.704 31.169 31.823 0.084 0.000 0.645 235 V HN 0.365 nan 8.190 nan 0.000 0.447 236 S N -1.688 114.088 115.700 0.127 0.000 2.383 236 S HA -0.231 4.239 4.470 0.000 0.000 0.227 236 S C 1.489 176.165 174.600 0.127 0.000 1.026 236 S CA 1.670 59.927 58.200 0.095 0.000 0.981 236 S CB -0.434 62.818 63.200 0.086 0.000 0.818 236 S HN 0.789 nan 8.310 nan 0.000 0.472 237 W N 2.303 123.642 121.300 0.065 0.000 2.381 237 W HA -0.013 4.648 4.660 0.001 0.000 0.301 237 W C 1.635 178.166 176.519 0.019 0.000 1.205 237 W CA 0.890 58.279 57.345 0.074 0.000 1.285 237 W CB -0.444 29.141 29.460 0.209 0.000 1.133 237 W HN 0.181 nan 8.180 nan 0.000 0.521 238 I N 0.833 121.423 120.570 0.033 0.000 2.179 238 I HA -0.349 3.821 4.170 0.000 0.000 0.242 238 I C 2.404 178.296 176.117 -0.374 0.000 1.088 238 I CA 1.761 62.907 61.300 -0.256 0.000 1.357 238 I CB -0.635 37.361 38.000 -0.007 0.000 1.051 238 I HN -0.066 nan 8.210 nan 0.000 0.409 239 K N 0.385 120.658 120.400 -0.211 0.000 2.057 239 K HA -0.215 4.105 4.320 0.000 0.000 0.207 239 K C 2.172 178.617 176.600 -0.259 0.000 1.049 239 K CA 1.409 57.566 56.287 -0.217 0.000 0.931 239 K CB -0.191 32.241 32.500 -0.112 0.000 0.714 239 K HN 0.397 nan 8.250 nan 0.000 0.440 240 Q N -0.137 119.520 119.800 -0.237 0.000 2.119 240 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 240 Q C 1.981 177.786 176.000 -0.326 0.000 0.972 240 Q CA 1.577 57.247 55.803 -0.222 0.000 0.847 240 Q CB 0.031 28.682 28.738 -0.145 0.000 0.903 240 Q HN 0.304 nan 8.270 nan 0.000 0.433 241 T N 0.994 115.225 114.554 -0.538 0.000 2.812 241 T HA -0.044 4.306 4.350 0.000 0.000 0.264 241 T C 1.840 176.202 174.700 -0.564 0.000 1.042 241 T CA 0.748 62.482 62.100 -0.610 0.000 1.140 241 T CB -0.070 68.178 68.868 -1.033 0.000 0.870 241 T HN 0.190 nan 8.240 nan 0.000 0.445 242 I N 1.370 121.500 120.570 -0.733 0.000 2.315 242 I HA -0.137 4.034 4.170 0.000 0.000 0.248 242 I C 2.848 178.722 176.117 -0.405 0.000 1.117 242 I CA 0.929 61.673 61.300 -0.927 0.000 1.404 242 I CB -0.381 36.980 38.000 -1.066 0.000 1.071 242 I HN 0.189 nan 8.210 nan 0.000 0.419 243 A N 0.356 123.002 122.820 -0.291 0.000 2.015 243 A HA -0.155 4.165 4.320 0.000 0.000 0.219 243 A C 2.226 179.757 177.584 -0.088 0.000 1.163 243 A CA 1.844 53.793 52.037 -0.148 0.000 0.646 243 A CB -0.487 18.436 19.000 -0.129 0.000 0.806 243 A HN 0.517 nan 8.150 nan 0.000 0.448 244 S N -1.182 114.454 115.700 -0.107 0.000 2.557 244 S HA 0.243 4.713 4.470 0.000 0.000 0.223 244 S C 0.365 174.965 174.600 0.001 0.000 0.969 244 S CA -0.660 57.509 58.200 -0.051 0.000 0.927 244 S CB -0.078 63.083 63.200 -0.066 0.000 0.806 244 S HN 0.473 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.730 118.700 0.050 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.154 53.050 0.173 0.000 0.885 245 N CB 0.000 38.664 38.487 0.295 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667