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 2oxs_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.103 176.117 -0.023 0.000 1.063 16 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 16 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 17 V N 4.115 124.029 119.914 0.000 0.000 2.427 17 V HA 0.682 4.851 4.120 0.081 0.000 0.286 17 V C 1.154 177.253 176.094 0.009 0.000 1.034 17 V CA 0.530 62.828 62.300 -0.003 0.000 0.893 17 V CB 1.249 33.076 31.823 0.006 0.000 0.982 17 V HN 1.144 nan 8.190 nan 0.000 0.452 18 G N 3.510 112.309 108.800 -0.001 0.000 2.160 18 G HA2 -0.142 3.866 3.960 0.081 0.000 0.251 18 G HA3 -0.142 3.866 3.960 0.081 0.000 0.251 18 G C 0.456 175.372 174.900 0.026 0.000 1.008 18 G CA 0.206 45.306 45.100 -0.000 0.000 0.724 18 G HN 1.292 nan 8.290 nan 0.000 0.514 19 G N -0.754 108.062 108.800 0.027 0.000 2.641 19 G HA2 0.866 4.875 3.960 0.081 0.000 0.239 19 G HA3 0.866 4.875 3.960 0.081 0.000 0.239 19 G C -0.326 174.642 174.900 0.114 0.000 1.402 19 G CA -0.467 44.666 45.100 0.055 0.000 1.046 19 G HN 1.301 nan 8.290 nan 0.000 0.565 20 Y N -3.095 117.186 120.300 -0.031 0.000 2.581 20 Y HA 0.677 5.278 4.550 0.085 0.000 0.345 20 Y C -0.138 175.736 175.900 -0.043 0.000 1.036 20 Y CA -1.311 56.770 58.100 -0.032 0.000 1.042 20 Y CB 0.801 39.245 38.460 -0.026 0.000 1.289 20 Y HN 0.401 nan 8.280 nan 0.000 0.471 21 T N 1.802 116.386 114.554 0.049 0.000 2.817 21 T HA 0.053 4.452 4.350 0.081 0.000 0.295 21 T C 0.801 175.483 174.700 -0.030 0.000 0.958 21 T CA -0.245 61.833 62.100 -0.037 0.000 1.157 21 T CB 0.278 69.158 68.868 0.019 0.000 0.898 21 T HN 0.926 nan 8.240 nan 0.000 0.536 22 c N 2.756 121.245 118.600 -0.185 0.000 2.429 22 c HA 0.331 4.950 4.570 0.081 0.000 0.277 22 c C 1.712 175.800 174.090 -0.004 0.000 1.262 22 c CA 0.443 56.684 56.329 -0.147 0.000 1.733 22 c CB -1.658 40.712 42.510 -0.233 0.000 2.010 22 c HN 1.261 nan 8.230 nan 0.000 0.483 23 G N -0.592 108.196 108.800 -0.020 0.000 2.784 23 G HA2 0.385 4.393 3.960 0.081 0.000 0.686 23 G HA3 0.385 4.393 3.960 0.081 0.000 0.686 23 G C -0.468 174.424 174.900 -0.014 0.000 1.156 23 G CA -0.491 44.611 45.100 0.003 0.000 0.757 23 G HN 1.055 nan 8.290 nan 0.000 0.642 24 A N 2.173 124.995 122.820 0.004 0.000 2.548 24 A HA 0.514 4.883 4.320 0.081 0.000 0.247 24 A C 1.470 179.053 177.584 -0.000 0.000 1.067 24 A CA 0.985 53.029 52.037 0.011 0.000 0.757 24 A CB -0.193 18.821 19.000 0.024 0.000 0.996 24 A HN 2.005 nan 8.150 nan 0.000 0.504 25 N N 1.175 119.870 118.700 -0.008 0.000 2.714 25 N HA -0.200 4.588 4.740 0.081 0.000 0.250 25 N C 0.867 176.353 175.510 -0.040 0.000 1.117 25 N CA 1.588 54.626 53.050 -0.021 0.000 0.719 25 N CB -1.827 36.661 38.487 0.001 0.000 1.081 25 N HN 1.063 nan 8.380 nan 0.000 0.557 26 T N -3.947 110.575 114.554 -0.055 0.000 3.113 26 T HA 0.213 4.612 4.350 0.081 0.000 0.256 26 T C 0.797 175.436 174.700 -0.101 0.000 1.131 26 T CA 0.397 62.468 62.100 -0.048 0.000 1.074 26 T CB 0.381 69.236 68.868 -0.021 0.000 0.944 26 T HN 0.047 nan 8.240 nan 0.000 0.516 27 V N 3.530 123.320 119.914 -0.206 0.000 2.313 27 V HA 0.313 4.482 4.120 0.081 0.000 0.262 27 V C -1.743 174.025 176.094 -0.543 0.000 1.011 27 V CA -1.598 60.432 62.300 -0.451 0.000 0.858 27 V CB 1.172 32.706 31.823 -0.481 0.000 1.104 27 V HN 0.182 nan 8.190 nan 0.000 0.456 28 P HA -0.084 nan 4.420 nan 0.000 0.233 28 P C 0.952 178.201 177.300 -0.085 0.000 1.167 28 P CA 0.874 63.890 63.100 -0.140 0.000 0.770 28 P CB 0.070 31.767 31.700 -0.005 0.000 0.837 29 Y N -1.373 118.951 120.300 0.040 0.000 2.482 29 Y HA 0.376 4.975 4.550 0.082 0.000 0.270 29 Y C 1.138 177.076 175.900 0.064 0.000 1.152 29 Y CA -1.085 57.045 58.100 0.051 0.000 1.292 29 Y CB -1.281 37.205 38.460 0.043 0.000 1.070 29 Y HN -0.155 nan 8.280 nan 0.000 0.528 30 Q N 2.793 122.472 119.800 -0.202 0.000 2.313 30 Q HA 0.403 4.791 4.340 0.081 0.000 0.266 30 Q C -0.449 175.635 176.000 0.140 0.000 0.989 30 Q CA -0.410 55.377 55.803 -0.027 0.000 0.890 30 Q CB 1.246 29.864 28.738 -0.200 0.000 1.200 30 Q HN 0.355 nan 8.270 nan 0.000 0.396 31 V N 1.072 121.112 119.914 0.209 0.000 2.960 31 V HA 0.823 4.992 4.120 0.081 0.000 0.315 31 V C -0.690 175.579 176.094 0.292 0.000 1.087 31 V CA -0.678 61.751 62.300 0.215 0.000 0.982 31 V CB 2.053 33.949 31.823 0.122 0.000 1.039 31 V HN 0.750 nan 8.190 nan 0.000 0.437 32 S N 3.462 119.249 115.700 0.146 0.000 2.451 32 S HA 0.693 5.211 4.470 0.081 0.000 0.301 32 S C -0.627 173.887 174.600 -0.144 0.000 1.116 32 S CA -0.746 57.468 58.200 0.023 0.000 1.093 32 S CB 0.498 63.521 63.200 -0.296 0.000 1.017 32 S HN 0.785 nan 8.310 nan 0.000 0.482 33 L N 5.380 126.391 121.223 -0.353 0.000 2.276 33 L HA 0.517 4.906 4.340 0.081 0.000 0.286 33 L C 0.699 177.176 176.870 -0.656 0.000 1.061 33 L CA -0.626 53.884 54.840 -0.550 0.000 0.807 33 L CB 0.842 42.392 42.059 -0.848 0.000 1.177 33 L HN 0.668 nan 8.230 nan 0.000 0.429 38 G N 0.548 109.116 108.800 -0.386 0.000 2.213 38 G HA2 -0.092 3.917 3.960 0.081 0.000 0.226 38 G HA3 -0.092 3.917 3.960 0.081 0.000 0.226 38 G C -0.203 174.677 174.900 -0.035 0.000 0.992 38 G CA 0.638 45.633 45.100 -0.175 0.000 0.632 38 G HN 1.925 nan 8.290 nan 0.000 0.511 39 Y N -2.401 117.877 120.300 -0.037 0.000 2.662 39 Y HA 0.690 5.290 4.550 0.084 0.000 0.334 39 Y C -0.412 175.502 175.900 0.023 0.000 1.185 39 Y CA -1.419 56.666 58.100 -0.025 0.000 1.074 39 Y CB 0.110 38.555 38.460 -0.025 0.000 1.330 39 Y HN 0.428 nan 8.280 nan 0.000 0.458 40 H N 2.401 121.491 119.070 0.033 0.000 2.886 40 H HA 0.301 4.901 4.556 0.073 0.000 0.329 40 H C -0.075 175.353 175.328 0.167 0.000 1.044 40 H CA 0.437 56.444 56.048 -0.068 0.000 1.456 40 H CB 0.539 30.196 29.762 -0.175 0.000 1.464 40 H HN 0.672 nan 8.280 nan 0.000 0.573 41 F N 0.962 120.540 119.950 -0.618 0.000 2.880 41 F HA 0.442 5.027 4.527 0.096 0.000 0.346 41 F C -0.557 175.014 175.800 -0.381 0.000 1.054 41 F CA -0.705 57.107 58.000 -0.313 0.000 1.151 41 F CB 0.047 39.010 39.000 -0.062 0.000 1.066 41 F HN 0.477 nan 8.300 nan 0.000 0.566 42 c N 0.615 118.525 118.600 -1.150 0.000 3.307 42 c HA 0.725 5.344 4.570 0.081 0.000 0.333 42 c C 0.635 174.514 174.090 -0.351 0.000 1.291 42 c CA -0.606 55.396 56.329 -0.545 0.000 1.273 42 c CB 1.119 43.352 42.510 -0.462 0.000 1.580 42 c HN 0.711 nan 8.230 nan 0.000 0.481 43 G N 0.076 108.882 108.800 0.009 0.000 2.537 43 G HA2 0.804 4.813 3.960 0.081 0.000 0.297 43 G HA3 0.804 4.813 3.960 0.081 0.000 0.297 43 G C -0.162 174.766 174.900 0.047 0.000 1.310 43 G CA 0.267 45.457 45.100 0.151 0.000 1.027 43 G HN 1.477 nan 8.290 nan 0.000 0.505 44 G N -1.941 106.923 108.800 0.107 0.000 2.495 44 G HA2 0.532 4.540 3.960 0.081 0.000 0.294 44 G HA3 0.532 4.540 3.960 0.081 0.000 0.294 44 G C -1.377 173.612 174.900 0.148 0.000 1.397 44 G CA -0.302 44.854 45.100 0.094 0.000 0.790 44 G HN 0.914 nan 8.290 nan 0.000 0.486 45 S N -0.689 115.102 115.700 0.153 0.000 2.557 45 S HA 0.534 5.053 4.470 0.081 0.000 0.291 45 S C -0.923 173.780 174.600 0.173 0.000 1.116 45 S CA -0.511 57.811 58.200 0.202 0.000 0.992 45 S CB 1.796 65.106 63.200 0.183 0.000 1.028 45 S HN 0.758 nan 8.310 nan 0.000 0.484 46 L N 4.598 125.939 121.223 0.195 0.000 2.315 46 L HA 0.451 4.839 4.340 0.081 0.000 0.283 46 L C 0.572 177.528 176.870 0.144 0.000 1.089 46 L CA 0.176 55.114 54.840 0.163 0.000 0.833 46 L CB 0.095 42.248 42.059 0.156 0.000 1.170 46 L HN 0.823 nan 8.230 nan 0.000 0.442 47 I N 1.020 121.671 120.570 0.134 0.000 4.070 47 I HA 0.421 4.640 4.170 0.081 0.000 0.328 47 I C -0.019 176.154 176.117 0.092 0.000 1.298 47 I CA -0.150 61.206 61.300 0.093 0.000 1.173 47 I CB -0.062 37.979 38.000 0.068 0.000 1.051 47 I HN 0.680 nan 8.210 nan 0.000 0.409 48 N N -0.211 118.571 118.700 0.137 0.000 3.378 48 N HA 0.121 4.910 4.740 0.081 0.000 0.294 48 N C 0.458 176.049 175.510 0.135 0.000 1.544 48 N CA -0.073 53.052 53.050 0.125 0.000 0.872 48 N CB 0.419 38.981 38.487 0.125 0.000 1.670 48 N HN -0.100 nan 8.380 nan 0.000 0.551 49 S N -1.887 113.879 115.700 0.111 0.000 2.474 49 S HA -0.133 4.386 4.470 0.081 0.000 0.235 49 S C 1.001 175.638 174.600 0.062 0.000 0.997 49 S CA 1.328 59.576 58.200 0.079 0.000 0.949 49 S CB -0.364 62.871 63.200 0.058 0.000 0.766 49 S HN 0.662 nan 8.310 nan 0.000 0.517 50 Q N -1.186 118.671 119.800 0.096 0.000 2.140 50 Q HA 0.321 4.710 4.340 0.081 0.000 0.227 50 Q C -1.405 174.458 176.000 -0.228 0.000 0.798 50 Q CA -0.409 55.358 55.803 -0.059 0.000 0.987 50 Q CB 0.732 29.411 28.738 -0.098 0.000 1.161 50 Q HN 0.641 nan 8.270 nan 0.000 0.480 51 W N -0.172 121.131 121.300 0.006 0.000 2.883 51 W HA 0.577 5.279 4.660 0.071 0.000 0.335 51 W C -1.004 175.525 176.519 0.016 0.000 1.083 51 W CA -0.652 56.693 57.345 0.001 0.000 1.233 51 W CB 1.589 31.037 29.460 -0.020 0.000 1.412 51 W HN -0.328 nan 8.180 nan 0.000 0.490 52 V N 3.551 123.620 119.914 0.258 0.000 2.628 52 V HA 0.556 4.725 4.120 0.081 0.000 0.306 52 V C -0.789 175.422 176.094 0.194 0.000 1.045 52 V CA -1.168 61.239 62.300 0.180 0.000 0.905 52 V CB 1.828 33.715 31.823 0.105 0.000 0.997 52 V HN 0.325 nan 8.190 nan 0.000 0.436 53 V N 3.911 123.917 119.914 0.154 0.000 2.483 53 V HA 0.860 5.029 4.120 0.081 0.000 0.295 53 V C 0.003 176.160 176.094 0.105 0.000 1.035 53 V CA 0.488 62.871 62.300 0.138 0.000 0.896 53 V CB 1.956 33.855 31.823 0.126 0.000 0.986 53 V HN 1.049 nan 8.190 nan 0.000 0.447 54 S N 4.215 119.966 115.700 0.085 0.000 2.880 54 S HA 0.866 5.385 4.470 0.081 0.000 0.308 54 S C -0.566 174.034 174.600 0.001 0.000 1.195 54 S CA -0.017 58.206 58.200 0.037 0.000 0.866 54 S CB 1.595 64.802 63.200 0.010 0.000 1.254 54 S HN 1.462 nan 8.310 nan 0.000 0.571 55 A N 0.675 123.455 122.820 -0.067 0.000 2.310 55 A HA 0.733 5.102 4.320 0.081 0.000 0.299 55 A C 1.202 178.675 177.584 -0.186 0.000 1.147 55 A CA 0.172 52.131 52.037 -0.129 0.000 0.818 55 A CB 0.358 19.228 19.000 -0.215 0.000 1.096 55 A HN 1.370 nan 8.150 nan 0.000 0.495 56 A N 1.185 123.837 122.820 -0.281 0.000 1.978 56 A HA -0.179 4.190 4.320 0.081 0.000 0.220 56 A C 1.757 179.118 177.584 -0.373 0.000 1.170 56 A CA 1.828 53.575 52.037 -0.483 0.000 0.636 56 A CB -0.979 17.322 19.000 -1.166 0.000 0.810 56 A HN 1.096 nan 8.150 nan 0.000 0.448 57 H N -2.149 116.782 119.070 -0.232 0.000 2.559 57 H HA -0.002 4.605 4.556 0.085 0.000 0.273 57 H C 1.232 176.624 175.328 0.106 0.000 1.000 57 H CA 1.188 57.259 56.048 0.038 0.000 1.195 57 H CB -0.558 29.290 29.762 0.144 0.000 1.368 57 H HN 0.407 nan 8.280 nan 0.000 0.592 58 c N 1.076 119.559 118.600 -0.195 0.000 2.626 58 c HA 0.067 4.686 4.570 0.081 0.000 0.266 58 c C 0.908 175.091 174.090 0.155 0.000 1.317 58 c CA -0.657 55.683 56.329 0.019 0.000 1.716 58 c CB -2.281 40.206 42.510 -0.038 0.000 1.819 58 c HN 0.588 nan 8.230 nan 0.000 0.578 59 Y N 2.828 123.137 120.300 0.015 0.000 2.717 59 Y HA 0.253 4.851 4.550 0.080 0.000 0.330 59 Y C 0.248 176.143 175.900 -0.009 0.000 1.217 59 Y CA 0.999 59.112 58.100 0.021 0.000 1.506 59 Y CB 0.062 38.524 38.460 0.004 0.000 1.268 59 Y HN 0.198 nan 8.280 nan 0.000 0.561 60 K N 3.278 123.101 120.400 -0.961 0.000 2.527 60 K HA 0.412 4.781 4.320 0.081 0.000 0.260 60 K C -1.171 174.935 176.600 -0.822 0.000 0.937 60 K CA -0.708 55.076 56.287 -0.838 0.000 0.826 60 K CB 1.650 33.752 32.500 -0.663 0.000 1.359 60 K HN 0.680 nan 8.250 nan 0.000 0.434 61 S N 0.609 115.975 115.700 -0.556 0.000 2.592 61 S HA 0.520 5.039 4.470 0.081 0.000 0.271 61 S C 0.674 175.147 174.600 -0.211 0.000 1.326 61 S CA 0.027 58.065 58.200 -0.270 0.000 1.024 61 S CB 1.170 64.289 63.200 -0.134 0.000 0.921 61 S HN 1.066 nan 8.310 nan 0.000 0.527 62 G N 1.042 109.763 108.800 -0.133 0.000 2.256 62 G HA2 -0.208 3.801 3.960 0.081 0.000 0.272 62 G HA3 -0.208 3.801 3.960 0.081 0.000 0.272 62 G C -0.226 174.605 174.900 -0.115 0.000 1.076 62 G CA -0.242 44.789 45.100 -0.115 0.000 0.882 62 G HN 0.758 nan 8.290 nan 0.000 0.497 63 I N 0.136 120.657 120.570 -0.082 0.000 2.395 63 I HA 0.284 4.503 4.170 0.081 0.000 0.289 63 I C 0.723 176.806 176.117 -0.057 0.000 1.023 63 I CA -0.236 61.045 61.300 -0.032 0.000 1.350 63 I CB 1.507 39.518 38.000 0.018 0.000 1.409 63 I HN 0.295 nan 8.210 nan 0.000 0.507 64 Q N 5.641 125.393 119.800 -0.080 0.000 2.307 64 Q HA 0.442 4.831 4.340 0.081 0.000 0.262 64 Q C -1.377 174.559 176.000 -0.107 0.000 0.961 64 Q CA -0.692 55.051 55.803 -0.099 0.000 0.882 64 Q CB 1.945 30.594 28.738 -0.148 0.000 1.264 64 Q HN 0.487 nan 8.270 nan 0.000 0.446 65 V N 5.016 124.892 119.914 -0.064 0.000 2.465 65 V HA 0.398 4.567 4.120 0.081 0.000 0.279 65 V C -0.104 175.991 176.094 0.001 0.000 1.045 65 V CA -0.327 61.946 62.300 -0.045 0.000 0.938 65 V CB 1.273 33.087 31.823 -0.016 0.000 0.986 65 V HN 0.734 nan 8.190 nan 0.000 0.467 66 R N 5.454 125.950 120.500 -0.007 0.000 2.360 66 R HA 0.647 5.036 4.340 0.081 0.000 0.318 66 R C -1.013 175.365 176.300 0.129 0.000 0.950 66 R CA -0.509 55.654 56.100 0.104 0.000 0.837 66 R CB 1.413 31.678 30.300 -0.057 0.000 1.165 66 R HN 0.581 nan 8.270 nan 0.000 0.458 70 E N 0.456 120.760 120.200 0.173 0.000 2.331 70 E HA 0.363 4.762 4.350 0.081 0.000 0.272 70 E C 0.104 176.885 176.600 0.303 0.000 1.036 70 E CA -0.181 56.344 56.400 0.209 0.000 0.864 70 E CB 2.546 32.332 29.700 0.144 0.000 1.035 70 E HN 0.219 nan 8.360 nan 0.000 0.408 71 D N 0.958 121.503 120.400 0.242 0.000 3.136 71 D HA -0.061 4.628 4.640 0.081 0.000 0.254 71 D C -0.030 176.469 176.300 0.332 0.000 1.563 71 D CA -0.058 54.108 54.000 0.276 0.000 1.225 71 D CB 0.266 41.146 40.800 0.133 0.000 1.079 71 D HN 0.227 nan 8.370 nan 0.000 0.314 72 N N 1.154 119.959 118.700 0.175 0.000 2.405 72 N HA 0.061 4.850 4.740 0.081 0.000 0.260 72 N C 1.141 176.665 175.510 0.024 0.000 1.152 72 N CA -0.032 53.090 53.050 0.121 0.000 0.948 72 N CB 0.616 39.150 38.487 0.078 0.000 1.111 72 N HN 0.423 nan 8.380 nan 0.000 0.485 73 I N 0.358 120.862 120.570 -0.111 0.000 3.291 73 I HA 0.071 4.290 4.170 0.081 0.000 0.279 73 I C 0.507 176.542 176.117 -0.135 0.000 1.294 73 I CA 0.511 61.648 61.300 -0.271 0.000 1.428 73 I CB -0.057 37.547 38.000 -0.660 0.000 1.070 73 I HN 0.193 nan 8.210 nan 0.000 0.478 74 N N 0.741 119.407 118.700 -0.057 0.000 2.205 74 N HA 0.261 5.050 4.740 0.081 0.000 0.201 74 N C -0.368 175.147 175.510 0.009 0.000 1.128 74 N CA 0.280 53.317 53.050 -0.022 0.000 0.867 74 N CB 1.700 40.182 38.487 -0.009 0.000 0.996 74 N HN 0.174 nan 8.380 nan 0.000 0.503 75 V N 1.095 121.023 119.914 0.023 0.000 2.638 75 V HA 0.332 4.500 4.120 0.081 0.000 0.306 75 V C -0.023 176.101 176.094 0.050 0.000 1.052 75 V CA -0.906 61.415 62.300 0.035 0.000 0.885 75 V CB 2.723 34.565 31.823 0.032 0.000 0.999 75 V HN -0.296 nan 8.190 nan 0.000 0.424 76 V N 4.192 124.136 119.914 0.051 0.000 2.405 76 V HA 0.213 4.381 4.120 0.081 0.000 0.264 76 V C 0.936 177.039 176.094 0.015 0.000 1.048 76 V CA 0.273 62.597 62.300 0.041 0.000 0.966 76 V CB 0.703 32.543 31.823 0.028 0.000 1.015 76 V HN 1.030 nan 8.190 nan 0.000 0.477 77 E N 3.353 123.559 120.200 0.011 0.000 2.447 77 E HA 0.284 4.683 4.350 0.081 0.000 0.204 77 E C 1.582 178.176 176.600 -0.009 0.000 0.977 77 E CA 0.653 57.058 56.400 0.008 0.000 0.950 77 E CB 0.882 30.596 29.700 0.024 0.000 0.975 77 E HN 1.015 nan 8.360 nan 0.000 0.496 78 G N 1.304 110.085 108.800 -0.032 0.000 2.296 78 G HA2 -0.165 3.844 3.960 0.081 0.000 0.188 78 G HA3 -0.165 3.844 3.960 0.081 0.000 0.188 78 G C 0.642 175.508 174.900 -0.055 0.000 1.000 78 G CA -0.198 44.874 45.100 -0.046 0.000 0.672 78 G HN 0.098 nan 8.290 nan 0.000 0.483 79 N N 0.886 119.559 118.700 -0.045 0.000 2.187 79 N HA 0.196 4.985 4.740 0.081 0.000 0.212 79 N C 0.043 175.517 175.510 -0.059 0.000 1.152 79 N CA 0.180 53.206 53.050 -0.040 0.000 0.872 79 N CB 0.746 39.227 38.487 -0.010 0.000 1.025 79 N HN 0.536 nan 8.380 nan 0.000 0.514 80 E N 1.038 121.167 120.200 -0.117 0.000 2.383 80 E HA 0.183 4.582 4.350 0.081 0.000 0.264 80 E C -0.175 176.270 176.600 -0.258 0.000 1.050 80 E CA 0.309 56.605 56.400 -0.174 0.000 0.896 80 E CB 0.859 30.350 29.700 -0.348 0.000 0.982 80 E HN 0.064 nan 8.360 nan 0.000 0.424 81 Q N 1.777 121.488 119.800 -0.147 0.000 2.321 81 Q HA 0.408 4.796 4.340 0.081 0.000 0.270 81 Q C -1.067 174.983 176.000 0.084 0.000 1.032 81 Q CA -0.304 55.427 55.803 -0.119 0.000 0.784 81 Q CB 1.651 30.372 28.738 -0.029 0.000 1.264 81 Q HN 0.488 nan 8.270 nan 0.000 0.448 82 F N 3.806 123.739 119.950 -0.028 0.000 2.402 82 F HA 0.576 5.137 4.527 0.057 0.000 0.355 82 F C 0.001 175.778 175.800 -0.038 0.000 1.123 82 F CA -0.958 57.020 58.000 -0.037 0.000 1.021 82 F CB 1.090 40.066 39.000 -0.040 0.000 1.160 82 F HN 0.270 nan 8.300 nan 0.000 0.451 83 I N 2.320 122.972 120.570 0.137 0.000 2.534 83 I HA 0.206 4.425 4.170 0.081 0.000 0.288 83 I C -0.392 175.728 176.117 0.004 0.000 1.077 83 I CA -0.587 60.742 61.300 0.048 0.000 1.051 83 I CB 2.164 40.175 38.000 0.018 0.000 1.234 83 I HN 0.419 nan 8.210 nan 0.000 0.425 84 S N 3.667 119.359 115.700 -0.013 0.000 2.576 84 S HA 0.462 4.981 4.470 0.081 0.000 0.276 84 S C 0.378 174.943 174.600 -0.057 0.000 1.339 84 S CA -0.647 57.530 58.200 -0.038 0.000 1.039 84 S CB 1.218 64.397 63.200 -0.036 0.000 0.902 84 S HN 0.696 nan 8.310 nan 0.000 0.516 85 A N 1.829 124.612 122.820 -0.062 0.000 2.401 85 A HA 0.417 4.785 4.320 0.081 0.000 0.259 85 A C 1.227 178.763 177.584 -0.080 0.000 1.103 85 A CA -0.205 51.784 52.037 -0.079 0.000 0.789 85 A CB 0.142 19.109 19.000 -0.055 0.000 1.035 85 A HN 0.910 nan 8.150 nan 0.000 0.491 86 S N 1.183 116.815 115.700 -0.113 0.000 2.483 86 S HA 0.214 4.733 4.470 0.081 0.000 0.221 86 S C 0.517 175.074 174.600 -0.071 0.000 1.030 86 S CA 0.588 58.732 58.200 -0.094 0.000 0.925 86 S CB -0.021 63.108 63.200 -0.119 0.000 0.795 86 S HN 0.791 nan 8.310 nan 0.000 0.511 87 K N 0.438 120.784 120.400 -0.090 0.000 2.542 87 K HA 0.529 4.897 4.320 0.081 0.000 0.259 87 K C -1.845 174.762 176.600 0.012 0.000 0.932 87 K CA -0.350 55.922 56.287 -0.025 0.000 0.820 87 K CB 2.034 34.519 32.500 -0.026 0.000 1.345 87 K HN 0.123 nan 8.250 nan 0.000 0.432 88 S N 3.200 118.959 115.700 0.099 0.000 2.500 88 S HA 0.600 5.119 4.470 0.081 0.000 0.301 88 S C -0.723 173.988 174.600 0.185 0.000 1.092 88 S CA -0.705 57.595 58.200 0.167 0.000 1.030 88 S CB 0.896 64.243 63.200 0.244 0.000 1.031 88 S HN 0.474 nan 8.310 nan 0.000 0.483 89 I N 2.675 123.378 120.570 0.221 0.000 2.448 89 I HA 0.298 4.517 4.170 0.081 0.000 0.281 89 I C -0.629 175.649 176.117 0.269 0.000 1.027 89 I CA -0.726 60.712 61.300 0.229 0.000 1.111 89 I CB 1.522 39.677 38.000 0.258 0.000 1.236 89 I HN 0.260 nan 8.210 nan 0.000 0.452 90 V N 5.132 125.135 119.914 0.147 0.000 2.686 90 V HA 0.064 4.233 4.120 0.081 0.000 0.295 90 V C 0.771 176.945 176.094 0.133 0.000 1.055 90 V CA -0.334 62.020 62.300 0.091 0.000 1.050 90 V CB 0.870 32.656 31.823 -0.061 0.000 0.984 90 V HN 0.609 nan 8.190 nan 0.000 0.482 91 H N 7.554 126.573 119.070 -0.085 0.000 3.064 91 H HA 0.011 4.615 4.556 0.080 0.000 0.329 91 H C -1.454 173.777 175.328 -0.163 0.000 1.020 91 H CA -0.893 54.919 56.048 -0.392 0.000 1.402 91 H CB 1.560 30.961 29.762 -0.601 0.000 1.379 91 H HN 0.411 nan 8.280 nan 0.000 0.594 92 P HA -0.090 nan 4.420 nan 0.000 0.219 92 P C 0.606 177.908 177.300 0.002 0.000 1.146 92 P CA 1.009 63.998 63.100 -0.185 0.000 0.808 92 P CB 0.401 31.956 31.700 -0.242 0.000 0.779 93 S N -2.161 113.666 115.700 0.212 0.000 2.602 93 S HA 0.112 4.631 4.470 0.081 0.000 0.240 93 S C 0.171 174.874 174.600 0.172 0.000 0.992 93 S CA -0.661 57.652 58.200 0.188 0.000 0.971 93 S CB -0.807 62.506 63.200 0.189 0.000 0.855 93 S HN 0.184 nan 8.310 nan 0.000 0.481 94 Y N 3.394 123.735 120.300 0.068 0.000 2.717 94 Y HA 0.126 4.727 4.550 0.086 0.000 0.330 94 Y C 0.221 176.110 175.900 -0.018 0.000 1.217 94 Y CA 0.201 58.298 58.100 -0.005 0.000 1.506 94 Y CB 0.327 38.786 38.460 -0.003 0.000 1.268 94 Y HN 0.088 nan 8.280 nan 0.000 0.561 95 N N 3.806 122.151 118.700 -0.592 0.000 2.483 95 N HA 0.054 4.843 4.740 0.081 0.000 0.267 95 N C 0.127 175.106 175.510 -0.885 0.000 0.998 95 N CA 0.110 52.805 53.050 -0.593 0.000 0.918 95 N CB 1.531 39.849 38.487 -0.281 0.000 1.215 95 N HN 0.806 nan 8.380 nan 0.000 0.500 96 S N 2.765 117.929 115.700 -0.894 0.000 2.481 96 S HA -0.055 4.463 4.470 0.081 0.000 0.231 96 S C 1.123 175.540 174.600 -0.305 0.000 0.996 96 S CA 0.715 58.568 58.200 -0.579 0.000 0.942 96 S CB -0.209 62.836 63.200 -0.258 0.000 0.768 96 S HN 0.651 nan 8.310 nan 0.000 0.520 97 N N 1.365 119.895 118.700 -0.284 0.000 2.207 97 N HA -0.035 4.753 4.740 0.081 0.000 0.182 97 N C 1.751 177.100 175.510 -0.269 0.000 1.020 97 N CA 1.542 54.458 53.050 -0.224 0.000 0.858 97 N CB -0.150 38.233 38.487 -0.174 0.000 0.991 97 N HN 0.720 nan 8.380 nan 0.000 0.427 98 T N -1.658 112.729 114.554 -0.279 0.000 3.022 98 T HA 0.253 4.652 4.350 0.081 0.000 0.250 98 T C 0.902 175.387 174.700 -0.358 0.000 1.060 98 T CA -0.165 61.756 62.100 -0.299 0.000 1.013 98 T CB -0.000 68.750 68.868 -0.196 0.000 0.982 98 T HN 0.148 nan 8.240 nan 0.000 0.508 99 L N 0.569 121.618 121.223 -0.291 0.000 4.429 99 L HA -0.197 4.191 4.340 0.081 0.000 0.422 99 L C 0.418 177.300 176.870 0.021 0.000 1.149 99 L CA 0.235 55.005 54.840 -0.115 0.000 0.972 99 L CB -2.412 39.493 42.059 -0.256 0.000 2.059 99 L HN 0.572 nan 8.230 nan 0.000 0.870 100 N N 1.336 120.016 118.700 -0.035 0.000 2.492 100 N HA 0.077 4.866 4.740 0.081 0.000 0.262 100 N C 0.503 176.060 175.510 0.078 0.000 1.202 100 N CA 0.605 53.673 53.050 0.030 0.000 0.926 100 N CB 0.220 38.699 38.487 -0.013 0.000 1.078 100 N HN 0.367 nan 8.380 nan 0.000 0.454 101 N N 1.098 119.836 118.700 0.064 0.000 2.756 101 N HA -0.195 4.594 4.740 0.081 0.000 0.248 101 N C -1.564 173.912 175.510 -0.056 0.000 1.062 101 N CA 0.260 53.250 53.050 -0.101 0.000 0.696 101 N CB -0.801 37.531 38.487 -0.258 0.000 0.946 101 N HN 0.582 nan 8.380 nan 0.000 0.548 102 D N 1.259 121.668 120.400 0.016 0.000 2.551 102 D HA 0.417 5.106 4.640 0.081 0.000 0.223 102 D C -0.450 175.759 176.300 -0.152 0.000 1.144 102 D CA 0.145 54.149 54.000 0.006 0.000 1.025 102 D CB 0.046 40.959 40.800 0.188 0.000 1.085 102 D HN 0.475 nan 8.370 nan 0.000 0.506 103 I N 2.216 122.631 120.570 -0.259 0.000 2.775 103 I HA 0.392 4.611 4.170 0.081 0.000 0.295 103 I C -1.857 174.232 176.117 -0.046 0.000 1.287 103 I CA -0.779 60.407 61.300 -0.189 0.000 1.029 103 I CB 1.729 39.498 38.000 -0.384 0.000 1.282 103 I HN 0.180 nan 8.210 nan 0.000 0.426 104 M N 7.528 127.185 119.600 0.095 0.000 2.520 104 M HA 0.552 5.081 4.480 0.081 0.000 0.283 104 M C -2.348 174.106 176.300 0.258 0.000 1.237 104 M CA -0.653 54.776 55.300 0.215 0.000 0.885 104 M CB 2.419 35.082 32.600 0.105 0.000 1.727 104 M HN 0.546 nan 8.290 nan 0.000 0.468 105 L N 4.018 125.423 121.223 0.303 0.000 2.334 105 L HA 0.654 5.043 4.340 0.081 0.000 0.276 105 L C -1.125 175.932 176.870 0.312 0.000 1.014 105 L CA -0.721 54.294 54.840 0.291 0.000 0.815 105 L CB 2.156 44.338 42.059 0.204 0.000 1.268 105 L HN 0.666 nan 8.230 nan 0.000 0.428 106 I N 2.923 123.658 120.570 0.275 0.000 2.466 106 I HA 0.337 4.555 4.170 0.081 0.000 0.289 106 I C -0.365 175.675 176.117 -0.129 0.000 1.026 106 I CA -0.592 60.764 61.300 0.093 0.000 1.078 106 I CB 2.017 40.049 38.000 0.053 0.000 1.249 106 I HN 0.489 nan 8.210 nan 0.000 0.429 107 K N 6.909 127.014 120.400 -0.492 0.000 2.183 107 K HA 0.568 4.937 4.320 0.081 0.000 0.274 107 K C -0.878 175.421 176.600 -0.502 0.000 1.009 107 K CA -0.564 55.110 56.287 -1.022 0.000 0.888 107 K CB 1.026 32.700 32.500 -1.376 0.000 1.078 107 K HN 0.554 nan 8.250 nan 0.000 0.459 108 L N 4.424 125.386 121.223 -0.435 0.000 2.395 108 L HA 0.150 4.539 4.340 0.081 0.000 0.269 108 L C 1.672 178.417 176.870 -0.208 0.000 1.133 108 L CA -0.181 54.519 54.840 -0.234 0.000 0.812 108 L CB 0.868 42.834 42.059 -0.155 0.000 1.125 108 L HN 0.787 nan 8.230 nan 0.000 0.452 109 K N 0.918 121.239 120.400 -0.131 0.000 2.103 109 K HA -0.110 4.259 4.320 0.081 0.000 0.207 109 K C 0.515 177.066 176.600 -0.082 0.000 1.048 109 K CA 1.264 57.493 56.287 -0.098 0.000 0.930 109 K CB 0.224 32.686 32.500 -0.063 0.000 0.716 109 K HN 0.793 nan 8.250 nan 0.000 0.444 110 S N -1.524 114.133 115.700 -0.071 0.000 2.595 110 S HA 0.644 5.163 4.470 0.081 0.000 0.281 110 S C -0.853 173.717 174.600 -0.049 0.000 1.117 110 S CA -0.992 57.178 58.200 -0.051 0.000 0.873 110 S CB 1.917 65.099 63.200 -0.031 0.000 1.108 110 S HN 0.188 nan 8.310 nan 0.000 0.477 111 A N 1.149 123.951 122.820 -0.031 0.000 2.477 111 A HA 0.675 5.044 4.320 0.081 0.000 0.246 111 A C 0.797 178.377 177.584 -0.006 0.000 1.078 111 A CA -0.053 51.975 52.037 -0.015 0.000 0.770 111 A CB -0.631 18.370 19.000 0.002 0.000 1.011 111 A HN 1.662 nan 8.150 nan 0.000 0.494 112 A N 2.353 125.175 122.820 0.005 0.000 2.425 112 A HA 0.474 4.842 4.320 0.081 0.000 0.242 112 A C 0.754 178.347 177.584 0.014 0.000 1.077 112 A CA 0.064 52.109 52.037 0.013 0.000 0.781 112 A CB 0.044 19.061 19.000 0.028 0.000 1.020 112 A HN 0.899 nan 8.150 nan 0.000 0.494 113 S N 1.015 116.721 115.700 0.009 0.000 2.411 113 S HA 0.424 4.943 4.470 0.081 0.000 0.294 113 S C -0.157 174.452 174.600 0.016 0.000 1.115 113 S CA -0.269 57.936 58.200 0.008 0.000 1.071 113 S CB -0.475 62.723 63.200 -0.002 0.000 0.967 113 S HN 0.467 nan 8.310 nan 0.000 0.488 114 L N 5.226 126.463 121.223 0.022 0.000 2.326 114 L HA 0.505 4.894 4.340 0.081 0.000 0.278 114 L C 0.292 177.176 176.870 0.024 0.000 1.092 114 L CA -0.531 54.327 54.840 0.030 0.000 0.810 114 L CB 0.635 42.717 42.059 0.038 0.000 1.153 114 L HN 0.694 nan 8.230 nan 0.000 0.439 115 N N -0.689 118.027 118.700 0.026 0.000 3.439 115 N HA 0.117 4.906 4.740 0.081 0.000 0.313 115 N C 0.200 175.725 175.510 0.026 0.000 1.598 115 N CA -0.331 52.731 53.050 0.021 0.000 0.830 115 N CB 0.671 39.166 38.487 0.012 0.000 1.849 115 N HN 0.239 nan 8.380 nan 0.000 0.598 116 S N -1.173 114.540 115.700 0.021 0.000 2.447 116 S HA 0.017 4.536 4.470 0.081 0.000 0.233 116 S C 0.983 175.597 174.600 0.023 0.000 1.006 116 S CA 0.864 59.078 58.200 0.024 0.000 0.957 116 S CB -0.289 62.922 63.200 0.018 0.000 0.773 116 S HN 0.501 nan 8.310 nan 0.000 0.507 117 R N -0.418 120.093 120.500 0.018 0.000 2.308 117 R HA 0.319 4.708 4.340 0.081 0.000 0.202 117 R C -0.636 175.674 176.300 0.017 0.000 0.898 117 R CA 0.149 56.256 56.100 0.012 0.000 1.046 117 R CB 0.901 31.206 30.300 0.009 0.000 1.026 117 R HN 0.245 nan 8.270 nan 0.000 0.512 118 V N 1.156 121.087 119.914 0.028 0.000 2.447 118 V HA 0.668 4.837 4.120 0.081 0.000 0.292 118 V C -0.768 175.361 176.094 0.058 0.000 1.021 118 V CA -0.775 61.551 62.300 0.042 0.000 0.850 118 V CB 1.435 33.280 31.823 0.037 0.000 1.005 118 V HN 0.192 nan 8.190 nan 0.000 0.426 119 A N 3.466 126.338 122.820 0.086 0.000 2.572 119 A HA 0.906 5.274 4.320 0.081 0.000 0.295 119 A C -0.162 177.512 177.584 0.150 0.000 1.072 119 A CA -0.368 51.731 52.037 0.105 0.000 0.691 119 A CB 1.997 21.061 19.000 0.106 0.000 1.291 119 A HN 0.967 nan 8.150 nan 0.000 0.404 120 S N 0.321 116.094 115.700 0.121 0.000 2.617 120 S HA 0.676 5.195 4.470 0.081 0.000 0.269 120 S C -0.153 174.504 174.600 0.096 0.000 1.292 120 S CA -0.305 57.966 58.200 0.120 0.000 1.010 120 S CB 0.968 64.218 63.200 0.083 0.000 0.944 120 S HN 1.306 nan 8.310 nan 0.000 0.536 121 I N 1.216 121.802 120.570 0.028 0.000 2.441 121 I HA 0.487 4.706 4.170 0.081 0.000 0.295 121 I C 0.213 176.280 176.117 -0.082 0.000 0.994 121 I CA -0.197 61.023 61.300 -0.134 0.000 1.144 121 I CB 1.893 39.599 38.000 -0.490 0.000 1.314 121 I HN 0.828 nan 8.210 nan 0.000 0.445 122 S N 6.331 121.983 115.700 -0.081 0.000 2.564 122 S HA 0.442 4.961 4.470 0.081 0.000 0.278 122 S C -0.066 174.505 174.600 -0.048 0.000 1.333 122 S CA -0.522 57.650 58.200 -0.047 0.000 1.048 122 S CB 0.146 63.323 63.200 -0.039 0.000 0.900 122 S HN 0.531 nan 8.310 nan 0.000 0.505 123 L N 5.689 126.898 121.223 -0.023 0.000 2.436 123 L HA 0.375 4.764 4.340 0.081 0.000 0.265 123 L C -1.714 175.151 176.870 -0.009 0.000 1.168 123 L CA -1.855 52.981 54.840 -0.007 0.000 0.815 123 L CB 0.275 42.337 42.059 0.005 0.000 1.109 123 L HN 0.546 nan 8.230 nan 0.000 0.462 124 P HA 0.160 nan 4.420 nan 0.000 0.277 124 P C -0.676 176.622 177.300 -0.002 0.000 1.240 124 P CA -0.369 62.727 63.100 -0.006 0.000 0.798 124 P CB 1.031 32.729 31.700 -0.003 0.000 0.979 128 c N 2.306 120.880 118.600 -0.043 0.000 2.601 128 c HA 0.800 5.419 4.570 0.081 0.000 0.409 128 c C 1.436 175.467 174.090 -0.100 0.000 1.293 128 c CA 0.213 56.501 56.329 -0.068 0.000 2.101 128 c CB -0.294 42.181 42.510 -0.060 0.000 2.639 128 c HN 1.097 nan 8.230 nan 0.000 0.592 129 A N 3.559 126.285 122.820 -0.158 0.000 2.354 129 A HA 0.560 4.929 4.320 0.081 0.000 0.269 129 A C 0.477 177.947 177.584 -0.190 0.000 1.109 129 A CA -0.055 51.876 52.037 -0.177 0.000 0.800 129 A CB 0.289 19.151 19.000 -0.229 0.000 1.045 129 A HN 0.903 nan 8.150 nan 0.000 0.489 133 G N 0.961 109.722 108.800 -0.065 0.000 2.234 133 G HA2 -0.095 3.914 3.960 0.081 0.000 0.235 133 G HA3 -0.095 3.914 3.960 0.081 0.000 0.235 133 G C 0.522 175.387 174.900 -0.059 0.000 0.997 133 G CA 0.536 45.604 45.100 -0.054 0.000 0.623 133 G HN 1.705 nan 8.290 nan 0.000 0.514 134 T N 1.762 116.269 114.554 -0.078 0.000 2.916 134 T HA 0.414 4.812 4.350 0.081 0.000 0.303 134 T C 0.341 174.997 174.700 -0.072 0.000 1.025 134 T CA 0.442 62.496 62.100 -0.077 0.000 1.142 134 T CB 1.560 70.365 68.868 -0.104 0.000 0.947 134 T HN 0.493 nan 8.240 nan 0.000 0.544 135 Q N 1.544 121.316 119.800 -0.047 0.000 2.288 135 Q HA 0.407 4.796 4.340 0.081 0.000 0.254 135 Q C -1.078 174.906 176.000 -0.028 0.000 0.932 135 Q CA -0.515 55.270 55.803 -0.029 0.000 0.902 135 Q CB 0.410 29.147 28.738 -0.001 0.000 1.203 135 Q HN 0.780 nan 8.270 nan 0.000 0.415 136 c N 2.891 121.477 118.600 -0.023 0.000 2.971 136 c HA 0.622 5.240 4.570 0.081 0.000 0.310 136 c C -1.043 173.056 174.090 0.015 0.000 1.285 136 c CA -0.986 55.332 56.329 -0.018 0.000 1.593 136 c CB 1.290 43.770 42.510 -0.050 0.000 2.076 136 c HN 0.848 nan 8.230 nan 0.000 0.472 137 L N 2.201 123.442 121.223 0.030 0.000 2.305 137 L HA 0.732 5.121 4.340 0.081 0.000 0.284 137 L C -0.849 176.041 176.870 0.034 0.000 1.013 137 L CA -0.022 54.851 54.840 0.055 0.000 0.819 137 L CB 0.451 42.565 42.059 0.091 0.000 1.227 137 L HN 0.583 nan 8.230 nan 0.000 0.417 138 I N 4.143 124.719 120.570 0.010 0.000 2.474 138 I HA 0.643 4.862 4.170 0.081 0.000 0.294 138 I C -0.336 175.757 176.117 -0.039 0.000 1.005 138 I CA -0.344 60.957 61.300 0.002 0.000 1.113 138 I CB 2.017 40.020 38.000 0.005 0.000 1.289 138 I HN 0.731 nan 8.210 nan 0.000 0.436 139 S N 3.202 118.873 115.700 -0.049 0.000 2.588 139 S HA 1.006 5.525 4.470 0.081 0.000 0.275 139 S C -0.543 173.951 174.600 -0.176 0.000 1.130 139 S CA -0.734 57.364 58.200 -0.170 0.000 0.855 139 S CB 2.460 65.519 63.200 -0.234 0.000 1.116 139 S HN 1.132 nan 8.310 nan 0.000 0.472 140 G N -0.190 108.419 108.800 -0.319 0.000 2.313 140 G HA2 0.393 4.402 3.960 0.081 0.000 0.296 140 G HA3 0.393 4.402 3.960 0.081 0.000 0.296 140 G C -1.460 173.232 174.900 -0.346 0.000 1.356 140 G CA -0.799 44.138 45.100 -0.272 0.000 0.833 140 G HN 0.642 nan 8.290 nan 0.000 0.552 141 W N 1.223 122.489 121.300 -0.058 0.000 3.067 141 W HA 0.404 5.080 4.660 0.026 0.000 0.417 141 W C 1.017 177.563 176.519 0.045 0.000 1.029 141 W CA -0.125 57.149 57.345 -0.119 0.000 1.992 141 W CB 0.878 30.075 29.460 -0.438 0.000 1.122 141 W HN 0.800 nan 8.180 nan 0.000 0.681 142 G N 1.133 110.088 108.800 0.257 0.000 2.621 142 G HA2 -0.043 3.966 3.960 0.081 0.000 0.271 142 G HA3 -0.043 3.966 3.960 0.081 0.000 0.271 142 G C 0.022 174.923 174.900 0.001 0.000 1.236 142 G CA -0.421 44.835 45.100 0.259 0.000 0.958 142 G HN -0.056 nan 8.290 nan 0.000 0.512 143 N N -0.857 117.689 118.700 -0.256 0.000 2.407 143 N HA -0.000 4.789 4.740 0.081 0.000 0.250 143 N C 1.455 176.817 175.510 -0.247 0.000 1.236 143 N CA 0.800 53.488 53.050 -0.604 0.000 0.879 143 N CB 0.950 39.115 38.487 -0.536 0.000 1.088 143 N HN 0.476 nan 8.380 nan 0.000 0.450 144 T N -1.041 113.379 114.554 -0.224 0.000 3.054 144 T HA 0.250 4.649 4.350 0.081 0.000 0.255 144 T C 0.048 174.700 174.700 -0.079 0.000 1.035 144 T CA -0.030 62.006 62.100 -0.108 0.000 0.941 144 T CB 0.175 68.998 68.868 -0.075 0.000 1.026 144 T HN 0.213 nan 8.240 nan 0.000 0.533 145 K N 1.699 122.041 120.400 -0.097 0.000 2.259 145 K HA 0.495 4.864 4.320 0.081 0.000 0.252 145 K C 0.916 177.494 176.600 -0.036 0.000 0.936 145 K CA -0.359 55.896 56.287 -0.054 0.000 0.810 145 K CB 1.936 34.407 32.500 -0.048 0.000 1.143 145 K HN 0.181 nan 8.250 nan 0.000 0.427 146 S N -0.545 115.147 115.700 -0.013 0.000 2.446 146 S HA -0.036 4.483 4.470 0.081 0.000 0.225 146 S C 0.710 175.314 174.600 0.007 0.000 1.016 146 S CA 0.021 58.222 58.200 0.002 0.000 0.943 146 S CB -0.065 63.141 63.200 0.009 0.000 0.786 146 S HN 0.546 nan 8.310 nan 0.000 0.508 147 S N 0.308 116.010 115.700 0.003 0.000 2.552 147 S HA 0.750 5.269 4.470 0.081 0.000 0.314 147 S C 0.311 174.914 174.600 0.005 0.000 1.099 147 S CA -0.262 57.943 58.200 0.008 0.000 1.070 147 S CB 1.023 64.228 63.200 0.009 0.000 0.998 147 S HN 1.515 nan 8.310 nan 0.000 0.474 148 G N 2.026 110.833 108.800 0.013 0.000 2.660 148 G HA2 0.190 4.198 3.960 0.081 0.000 0.215 148 G HA3 0.190 4.198 3.960 0.081 0.000 0.215 148 G C -0.314 174.591 174.900 0.008 0.000 1.345 148 G CA -0.278 44.832 45.100 0.017 0.000 0.877 148 G HN 2.209 nan 8.290 nan 0.000 0.549 149 T N -3.382 111.184 114.554 0.019 0.000 2.928 149 T HA 0.763 5.162 4.350 0.081 0.000 0.296 149 T C -0.482 174.220 174.700 0.004 0.000 1.000 149 T CA 0.424 62.528 62.100 0.007 0.000 0.989 149 T CB 1.919 70.884 68.868 0.161 0.000 1.005 149 T HN 2.116 nan 8.240 nan 0.000 0.442 150 S N 2.458 118.087 115.700 -0.119 0.000 2.750 150 S HA 0.526 5.044 4.470 0.081 0.000 0.276 150 S C -1.780 172.727 174.600 -0.155 0.000 1.165 150 S CA -0.712 57.465 58.200 -0.039 0.000 1.047 150 S CB 0.464 63.650 63.200 -0.023 0.000 1.056 150 S HN 0.658 nan 8.310 nan 0.000 0.481 151 Y N 5.014 125.346 120.300 0.054 0.000 2.328 151 Y HA 0.487 5.084 4.550 0.078 0.000 0.337 151 Y C -1.596 174.344 175.900 0.068 0.000 1.008 151 Y CA -1.502 56.640 58.100 0.071 0.000 1.129 151 Y CB 1.151 39.659 38.460 0.080 0.000 1.185 151 Y HN 0.508 nan 8.280 nan 0.000 0.476 152 P HA 0.162 nan 4.420 nan 0.000 0.279 152 P C -0.497 176.926 177.300 0.204 0.000 1.252 152 P CA -0.325 62.865 63.100 0.150 0.000 0.811 152 P CB 1.740 33.499 31.700 0.100 0.000 1.035 153 D N -0.471 120.026 120.400 0.163 0.000 2.327 153 D HA 0.034 4.723 4.640 0.081 0.000 0.205 153 D C 0.828 177.287 176.300 0.264 0.000 0.989 153 D CA 0.752 54.842 54.000 0.151 0.000 0.873 153 D CB 0.400 41.251 40.800 0.086 0.000 0.955 153 D HN 0.261 nan 8.370 nan 0.000 0.515 154 V N -1.216 118.850 119.914 0.253 0.000 2.850 154 V HA 0.399 4.568 4.120 0.081 0.000 0.315 154 V C 0.142 176.276 176.094 0.066 0.000 1.064 154 V CA -1.124 61.323 62.300 0.246 0.000 0.979 154 V CB 2.310 34.196 31.823 0.106 0.000 1.039 154 V HN -0.107 nan 8.190 nan 0.000 0.452 155 L N 2.826 123.953 121.223 -0.161 0.000 2.410 155 L HA 0.401 4.789 4.340 0.081 0.000 0.273 155 L C 0.038 176.642 176.870 -0.444 0.000 1.152 155 L CA -0.048 54.351 54.840 -0.734 0.000 0.855 155 L CB 0.867 42.480 42.059 -0.743 0.000 1.129 155 L HN 0.790 nan 8.230 nan 0.000 0.463 156 K N 3.457 123.580 120.400 -0.463 0.000 2.156 156 K HA 0.489 4.858 4.320 0.081 0.000 0.250 156 K C -1.054 175.293 176.600 -0.420 0.000 0.955 156 K CA -0.444 55.629 56.287 -0.357 0.000 0.855 156 K CB 2.071 34.433 32.500 -0.231 0.000 1.101 156 K HN 0.565 nan 8.250 nan 0.000 0.434 157 c N 1.525 119.787 118.600 -0.563 0.000 2.802 157 c HA 0.682 5.301 4.570 0.081 0.000 0.307 157 c C -1.139 172.643 174.090 -0.514 0.000 1.222 157 c CA -0.792 55.154 56.329 -0.639 0.000 1.580 157 c CB 1.453 43.335 42.510 -1.046 0.000 2.119 157 c HN 0.747 nan 8.230 nan 0.000 0.479 158 L N 2.653 123.774 121.223 -0.170 0.000 2.493 158 L HA 0.520 4.909 4.340 0.081 0.000 0.265 158 L C -1.011 175.951 176.870 0.153 0.000 0.954 158 L CA -0.189 54.695 54.840 0.072 0.000 0.844 158 L CB 1.247 43.351 42.059 0.075 0.000 1.302 158 L HN 0.628 nan 8.230 nan 0.000 0.405 159 K N 3.962 124.514 120.400 0.253 0.000 2.211 159 K HA 0.873 5.241 4.320 0.081 0.000 0.275 159 K C -0.902 175.830 176.600 0.220 0.000 1.024 159 K CA -0.352 56.053 56.287 0.195 0.000 0.887 159 K CB 1.602 34.211 32.500 0.182 0.000 1.084 159 K HN 0.723 nan 8.250 nan 0.000 0.463 160 A N 4.241 127.125 122.820 0.106 0.000 2.549 160 A HA 0.589 4.958 4.320 0.081 0.000 0.297 160 A C -2.816 174.700 177.584 -0.114 0.000 1.061 160 A CA -1.521 50.507 52.037 -0.016 0.000 0.690 160 A CB 1.474 20.460 19.000 -0.023 0.000 1.287 160 A HN 0.430 nan 8.150 nan 0.000 0.402 161 P HA 0.480 nan 4.420 nan 0.000 0.284 161 P C -0.532 176.693 177.300 -0.125 0.000 1.258 161 P CA -0.293 62.715 63.100 -0.153 0.000 0.824 161 P CB 0.781 32.385 31.700 -0.161 0.000 1.038 162 I N 2.135 122.653 120.570 -0.088 0.000 2.556 162 I HA 0.068 4.287 4.170 0.081 0.000 0.284 162 I C 0.889 176.987 176.117 -0.032 0.000 1.114 162 I CA -0.117 61.157 61.300 -0.045 0.000 1.418 162 I CB -0.029 37.865 38.000 -0.176 0.000 1.394 162 I HN 0.109 nan 8.210 nan 0.000 0.552 163 L N 5.382 126.622 121.223 0.029 0.000 2.399 163 L HA 0.301 4.690 4.340 0.081 0.000 0.265 163 L C 0.753 177.641 176.870 0.031 0.000 1.089 163 L CA -0.620 54.230 54.840 0.017 0.000 0.802 163 L CB 1.292 43.370 42.059 0.032 0.000 1.180 163 L HN 0.690 nan 8.230 nan 0.000 0.454 164 S N -0.663 115.047 115.700 0.016 0.000 2.568 164 S HA -0.011 4.508 4.470 0.081 0.000 0.282 164 S C 0.501 175.127 174.600 0.044 0.000 1.338 164 S CA -0.633 57.578 58.200 0.019 0.000 1.045 164 S CB 0.828 64.035 63.200 0.011 0.000 0.873 164 S HN 0.582 nan 8.310 nan 0.000 0.516 165 D N 1.773 122.200 120.400 0.045 0.000 2.149 165 D HA -0.117 4.572 4.640 0.081 0.000 0.198 165 D C 2.172 178.506 176.300 0.057 0.000 0.990 165 D CA 1.769 55.807 54.000 0.063 0.000 0.839 165 D CB -0.678 40.156 40.800 0.055 0.000 0.948 165 D HN 0.690 nan 8.370 nan 0.000 0.460 166 S N 0.301 116.025 115.700 0.040 0.000 2.368 166 S HA -0.156 4.363 4.470 0.081 0.000 0.225 166 S C 2.051 176.672 174.600 0.035 0.000 1.030 166 S CA 1.939 60.160 58.200 0.035 0.000 0.999 166 S CB -0.259 62.955 63.200 0.023 0.000 0.844 166 S HN 0.249 nan 8.310 nan 0.000 0.459 167 S N 0.537 116.256 115.700 0.031 0.000 2.383 167 S HA -0.122 4.397 4.470 0.081 0.000 0.227 167 S C 2.230 176.853 174.600 0.039 0.000 1.026 167 S CA 0.918 59.132 58.200 0.025 0.000 0.981 167 S CB -1.518 61.693 63.200 0.018 0.000 0.818 167 S HN 0.739 nan 8.310 nan 0.000 0.472 168 c N 2.471 121.112 118.600 0.069 0.000 2.432 168 c HA 0.012 4.630 4.570 0.081 0.000 0.277 168 c C 2.631 176.806 174.090 0.142 0.000 1.249 168 c CA 0.933 57.331 56.329 0.115 0.000 1.725 168 c CB -1.118 41.466 42.510 0.124 0.000 2.028 168 c HN 0.574 nan 8.230 nan 0.000 0.477 169 K N 0.456 120.922 120.400 0.110 0.000 2.148 169 K HA -0.111 4.258 4.320 0.081 0.000 0.204 169 K C 2.302 178.953 176.600 0.084 0.000 1.050 169 K CA 1.528 57.883 56.287 0.113 0.000 0.942 169 K CB -0.314 32.237 32.500 0.086 0.000 0.724 169 K HN 0.592 nan 8.250 nan 0.000 0.446 170 S N 0.848 116.576 115.700 0.047 0.000 2.406 170 S HA -0.048 4.471 4.470 0.081 0.000 0.228 170 S C 2.088 176.672 174.600 -0.027 0.000 1.020 170 S CA 0.894 59.102 58.200 0.014 0.000 0.965 170 S CB -0.025 63.177 63.200 0.004 0.000 0.798 170 S HN 0.306 nan 8.310 nan 0.000 0.488 171 A N -0.316 122.465 122.820 -0.064 0.000 1.968 171 A HA 0.229 4.597 4.320 0.081 0.000 0.217 171 A C 0.518 177.855 177.584 -0.412 0.000 1.169 171 A CA 0.638 52.517 52.037 -0.263 0.000 0.638 171 A CB -0.385 18.410 19.000 -0.340 0.000 0.812 171 A HN 0.688 nan 8.150 nan 0.000 0.446 172 Y N -0.269 120.063 120.300 0.052 0.000 2.584 172 Y HA 0.305 4.904 4.550 0.082 0.000 0.358 172 Y C -2.671 173.289 175.900 0.100 0.000 1.028 172 Y CA -2.661 55.502 58.100 0.104 0.000 1.148 172 Y CB 0.728 39.283 38.460 0.158 0.000 1.126 172 Y HN 0.111 nan 8.280 nan 0.000 0.658 173 P HA 0.042 nan 4.420 nan 0.000 0.264 173 P C 1.023 178.398 177.300 0.125 0.000 1.193 173 P CA 1.405 64.576 63.100 0.118 0.000 0.763 173 P CB 0.798 32.540 31.700 0.070 0.000 0.810 174 G N 3.040 111.902 108.800 0.104 0.000 2.155 174 G HA2 -0.316 3.693 3.960 0.081 0.000 0.257 174 G HA3 -0.316 3.693 3.960 0.081 0.000 0.257 174 G C 0.624 175.576 174.900 0.086 0.000 0.983 174 G CA 0.350 45.497 45.100 0.078 0.000 0.676 174 G HN 0.584 nan 8.290 nan 0.000 0.528 175 Q N -1.075 118.814 119.800 0.147 0.000 2.211 175 Q HA 0.366 4.755 4.340 0.081 0.000 0.242 175 Q C 0.540 176.666 176.000 0.210 0.000 0.825 175 Q CA -0.158 55.737 55.803 0.154 0.000 0.951 175 Q CB 1.155 30.041 28.738 0.247 0.000 1.130 175 Q HN 0.484 nan 8.270 nan 0.000 0.496 176 I N 2.490 123.179 120.570 0.198 0.000 2.312 176 I HA 0.192 4.410 4.170 0.081 0.000 0.290 176 I C 0.754 176.947 176.117 0.127 0.000 1.008 176 I CA -0.054 61.357 61.300 0.184 0.000 1.226 176 I CB 0.828 38.925 38.000 0.163 0.000 1.371 176 I HN 0.063 nan 8.210 nan 0.000 0.468 177 T N 1.492 116.119 114.554 0.121 0.000 2.884 177 T HA 0.237 4.636 4.350 0.081 0.000 0.277 177 T C 1.279 176.032 174.700 0.089 0.000 0.976 177 T CA -0.169 61.983 62.100 0.086 0.000 0.956 177 T CB 1.177 70.087 68.868 0.071 0.000 1.113 177 T HN 0.570 nan 8.240 nan 0.000 0.554 178 S N 0.207 115.945 115.700 0.063 0.000 2.507 178 S HA -0.070 4.449 4.470 0.081 0.000 0.235 178 S C 1.036 175.679 174.600 0.071 0.000 0.988 178 S CA 0.285 58.519 58.200 0.056 0.000 0.944 178 S CB -0.661 62.553 63.200 0.023 0.000 0.762 178 S HN 0.707 nan 8.310 nan 0.000 0.526 179 N N 0.822 119.578 118.700 0.093 0.000 2.276 179 N HA 0.371 5.160 4.740 0.081 0.000 0.212 179 N C -0.427 175.206 175.510 0.205 0.000 1.127 179 N CA 0.247 53.385 53.050 0.146 0.000 0.834 179 N CB 0.248 38.838 38.487 0.171 0.000 1.014 179 N HN 0.525 nan 8.380 nan 0.000 0.491 180 M N 0.258 119.965 119.600 0.179 0.000 2.572 180 M HA 0.461 4.990 4.480 0.081 0.000 0.299 180 M C -1.243 175.183 176.300 0.211 0.000 1.205 180 M CA -1.027 54.355 55.300 0.138 0.000 0.876 180 M CB 2.552 35.216 32.600 0.106 0.000 1.728 180 M HN -0.043 nan 8.290 nan 0.000 0.458 181 F N -0.919 119.080 119.950 0.082 0.000 2.613 181 F HA 0.844 5.418 4.527 0.078 0.000 0.314 181 F C -1.408 174.443 175.800 0.085 0.000 1.075 181 F CA -1.232 56.809 58.000 0.069 0.000 0.945 181 F CB 0.841 39.878 39.000 0.061 0.000 1.310 181 F HN 0.467 nan 8.300 nan 0.000 0.467 182 c N 2.203 120.960 118.600 0.262 0.000 2.365 182 c HA 0.908 5.527 4.570 0.081 0.000 0.351 182 c C 0.080 174.365 174.090 0.325 0.000 1.240 182 c CA -0.106 56.332 56.329 0.182 0.000 2.062 182 c CB 0.416 43.001 42.510 0.125 0.000 2.387 182 c HN 1.021 nan 8.230 nan 0.000 0.537 183 A N 2.674 125.670 122.820 0.292 0.000 2.499 183 A HA 0.640 5.009 4.320 0.081 0.000 0.280 183 A C -1.463 176.173 177.584 0.086 0.000 1.135 183 A CA -0.345 51.778 52.037 0.144 0.000 0.744 183 A CB 0.311 19.326 19.000 0.026 0.000 1.213 183 A HN 0.802 nan 8.150 nan 0.000 0.434 184 Y N 2.881 123.214 120.300 0.055 0.000 2.367 184 Y HA 0.315 4.913 4.550 0.080 0.000 0.342 184 Y C 1.278 177.193 175.900 0.026 0.000 0.979 184 Y CA -0.427 57.695 58.100 0.036 0.000 1.161 184 Y CB 1.317 39.796 38.460 0.031 0.000 1.155 184 Y HN 0.661 nan 8.280 nan 0.000 0.503 185 L N 2.216 123.512 121.223 0.121 0.000 2.191 185 L HA -0.167 4.221 4.340 0.081 0.000 0.212 185 L C 2.063 178.975 176.870 0.070 0.000 1.103 185 L CA 0.942 55.822 54.840 0.066 0.000 0.769 185 L CB -0.131 41.948 42.059 0.033 0.000 0.908 185 L HN 0.717 nan 8.230 nan 0.000 0.438 186 E N 1.048 121.309 120.200 0.101 0.000 2.409 186 E HA -0.006 4.393 4.350 0.081 0.000 0.198 186 E C 0.966 177.601 176.600 0.058 0.000 1.024 186 E CA 0.778 57.218 56.400 0.067 0.000 0.861 186 E CB -0.415 29.322 29.700 0.061 0.000 0.788 186 E HN 0.315 nan 8.360 nan 0.000 0.521 187 G N 1.893 110.748 108.800 0.091 0.000 3.285 187 G HA2 -0.236 3.773 3.960 0.081 0.000 0.685 187 G HA3 -0.236 3.773 3.960 0.081 0.000 0.685 187 G C -0.739 174.187 174.900 0.043 0.000 0.938 187 G CA -0.079 45.064 45.100 0.072 0.000 0.778 187 G HN 0.219 nan 8.290 nan 0.000 0.515 188 K N 0.539 120.954 120.400 0.026 0.000 7.076 188 K HA -0.014 4.355 4.320 0.081 0.000 0.747 188 K C -0.566 176.144 176.600 0.184 0.000 2.505 188 K CA 1.362 57.685 56.287 0.061 0.000 1.814 188 K CB -0.232 32.226 32.500 -0.069 0.000 2.142 188 K HN 1.139 nan 8.250 nan 0.000 0.274 189 D N 0.135 120.619 120.400 0.139 0.000 2.694 189 D HA 0.258 4.946 4.640 0.081 0.000 0.260 189 D C -0.837 175.532 176.300 0.116 0.000 1.250 189 D CA 0.189 54.278 54.000 0.148 0.000 0.763 189 D CB 1.369 42.237 40.800 0.113 0.000 1.311 189 D HN 0.340 nan 8.370 nan 0.000 0.420 190 S N -0.221 115.563 115.700 0.139 0.000 2.634 190 S HA 0.728 5.246 4.470 0.081 0.000 0.261 190 S C 0.178 174.821 174.600 0.071 0.000 1.271 190 S CA -0.393 57.873 58.200 0.111 0.000 0.985 190 S CB 1.338 64.639 63.200 0.168 0.000 0.968 190 S HN 0.713 nan 8.310 nan 0.000 0.568 191 c N -0.492 118.152 118.600 0.074 0.000 3.293 191 c HA 0.502 5.121 4.570 0.081 0.000 0.362 191 c C -1.333 172.827 174.090 0.118 0.000 1.539 191 c CA -0.533 55.837 56.329 0.069 0.000 1.201 191 c CB 0.758 43.286 42.510 0.030 0.000 1.770 191 c HN 1.026 nan 8.230 nan 0.000 0.440 192 Q N 0.784 120.665 119.800 0.135 0.000 2.308 192 Q HA 0.388 4.777 4.340 0.081 0.000 0.313 192 Q C 1.063 177.248 176.000 0.308 0.000 1.075 192 Q CA 2.287 58.219 55.803 0.214 0.000 0.995 192 Q CB 0.070 28.942 28.738 0.223 0.000 1.107 192 Q HN 1.550 nan 8.270 nan 0.000 0.380 193 G N 2.574 111.574 108.800 0.333 0.000 2.234 193 G HA2 -0.257 3.751 3.960 0.081 0.000 0.235 193 G HA3 -0.257 3.751 3.960 0.081 0.000 0.235 193 G C 0.524 175.661 174.900 0.396 0.000 0.997 193 G CA 0.183 45.533 45.100 0.416 0.000 0.623 193 G HN 0.647 nan 8.290 nan 0.000 0.514 194 D N 1.054 121.619 120.400 0.275 0.000 2.333 194 D HA 0.176 4.864 4.640 0.081 0.000 0.208 194 D C 1.411 177.823 176.300 0.186 0.000 0.984 194 D CA 0.752 54.884 54.000 0.219 0.000 0.873 194 D CB 0.038 40.929 40.800 0.152 0.000 0.935 194 D HN 0.376 nan 8.370 nan 0.000 0.521 195 S N -0.467 115.344 115.700 0.184 0.000 2.573 195 S HA 0.266 4.784 4.470 0.081 0.000 0.297 195 S C 1.576 176.203 174.600 0.045 0.000 1.280 195 S CA 0.869 59.157 58.200 0.146 0.000 1.061 195 S CB 0.868 64.198 63.200 0.217 0.000 0.812 195 S HN 0.484 nan 8.310 nan 0.000 0.500 196 G N 2.060 110.875 108.800 0.024 0.000 2.241 196 G HA2 -0.188 3.821 3.960 0.081 0.000 0.244 196 G HA3 -0.188 3.821 3.960 0.081 0.000 0.244 196 G C 0.429 175.371 174.900 0.070 0.000 0.998 196 G CA -0.013 45.087 45.100 -0.001 0.000 0.621 196 G HN 1.127 nan 8.290 nan 0.000 0.519 197 G N 0.712 109.579 108.800 0.111 0.000 2.616 197 G HA2 0.618 4.627 3.960 0.081 0.000 0.268 197 G HA3 0.618 4.627 3.960 0.081 0.000 0.268 197 G C -2.091 172.897 174.900 0.147 0.000 1.213 197 G CA -0.336 44.844 45.100 0.133 0.000 0.926 197 G HN 0.332 nan 8.290 nan 0.000 0.523 198 P HA 0.336 nan 4.420 nan 0.000 0.282 198 P C -0.780 176.590 177.300 0.118 0.000 1.249 198 P CA -0.435 62.762 63.100 0.162 0.000 0.806 198 P CB 1.825 33.694 31.700 0.282 0.000 0.984 199 V N 3.690 123.652 119.914 0.079 0.000 2.349 199 V HA 0.243 4.412 4.120 0.081 0.000 0.284 199 V C 0.165 176.272 176.094 0.021 0.000 1.014 199 V CA -0.646 61.663 62.300 0.015 0.000 0.826 199 V CB 1.764 33.553 31.823 -0.056 0.000 1.009 199 V HN 0.262 nan 8.190 nan 0.000 0.431 200 V N 4.186 124.104 119.914 0.008 0.000 2.417 200 V HA 0.510 4.679 4.120 0.081 0.000 0.291 200 V C -0.273 175.805 176.094 -0.026 0.000 1.024 200 V CA -0.310 61.966 62.300 -0.039 0.000 0.861 200 V CB 1.747 33.527 31.823 -0.071 0.000 0.985 200 V HN 0.989 nan 8.190 nan 0.000 0.436 201 c N 2.559 121.130 118.600 -0.048 0.000 2.431 201 c HA 0.532 5.151 4.570 0.081 0.000 0.321 201 c C 0.861 174.923 174.090 -0.047 0.000 1.202 201 c CA -0.847 55.453 56.329 -0.048 0.000 1.398 201 c CB 0.683 43.145 42.510 -0.079 0.000 2.047 201 c HN 1.013 nan 8.230 nan 0.000 0.465 202 S N 1.185 116.866 115.700 -0.032 0.000 3.614 202 S HA -0.121 4.398 4.470 0.081 0.000 0.360 202 S C 1.214 175.796 174.600 -0.030 0.000 1.023 202 S CA 1.615 59.799 58.200 -0.027 0.000 1.114 202 S CB -1.552 61.628 63.200 -0.033 0.000 0.907 202 S HN 2.511 nan 8.310 nan 0.000 0.470 203 G N -0.793 107.988 108.800 -0.032 0.000 2.148 203 G HA2 -0.324 3.685 3.960 0.081 0.000 0.254 203 G HA3 -0.324 3.685 3.960 0.081 0.000 0.254 203 G C -0.001 174.851 174.900 -0.080 0.000 0.981 203 G CA 0.878 45.951 45.100 -0.045 0.000 0.670 203 G HN 0.592 nan 8.290 nan 0.000 0.528 210 Q N 2.428 122.250 119.800 0.038 0.000 2.392 210 Q HA 0.511 4.899 4.340 0.081 0.000 0.219 210 Q C 0.564 176.730 176.000 0.277 0.000 0.895 210 Q CA 0.810 56.661 55.803 0.080 0.000 0.929 210 Q CB 1.872 30.583 28.738 -0.045 0.000 1.077 210 Q HN 0.767 nan 8.270 nan 0.000 0.532 211 G N 0.198 109.169 108.800 0.285 0.000 2.672 211 G HA2 0.683 4.692 3.960 0.081 0.000 0.292 211 G HA3 0.683 4.692 3.960 0.081 0.000 0.292 211 G C -1.349 173.670 174.900 0.200 0.000 1.375 211 G CA -0.555 44.751 45.100 0.342 0.000 0.890 211 G HN 0.012 nan 8.290 nan 0.000 0.476 212 I N 0.627 121.311 120.570 0.191 0.000 2.498 212 I HA 0.259 4.478 4.170 0.081 0.000 0.290 212 I C -0.033 176.217 176.117 0.222 0.000 1.032 212 I CA -1.078 60.323 61.300 0.168 0.000 1.073 212 I CB 2.411 40.472 38.000 0.101 0.000 1.251 212 I HN 0.142 nan 8.210 nan 0.000 0.426 213 V N 5.095 125.157 119.914 0.246 0.000 2.493 213 V HA -0.018 4.151 4.120 0.081 0.000 0.292 213 V C 0.814 176.949 176.094 0.068 0.000 1.016 213 V CA 0.773 63.173 62.300 0.166 0.000 1.097 213 V CB 0.726 32.663 31.823 0.191 0.000 0.947 213 V HN 0.980 nan 8.190 nan 0.000 0.479 214 S N 5.091 120.740 115.700 -0.085 0.000 3.334 214 S HA 0.355 4.874 4.470 0.081 0.000 0.224 214 S C -0.013 174.696 174.600 0.181 0.000 0.959 214 S CA 0.034 58.316 58.200 0.138 0.000 0.815 214 S CB 0.545 63.822 63.200 0.127 0.000 0.861 214 S HN 0.878 nan 8.310 nan 0.000 0.596 215 W N -0.058 121.084 121.300 -0.263 0.000 2.923 215 W HA 0.637 5.345 4.660 0.080 0.000 0.373 215 W C -0.521 175.830 176.519 -0.280 0.000 1.205 215 W CA -0.474 56.723 57.345 -0.248 0.000 1.180 215 W CB 0.335 29.641 29.460 -0.257 0.000 1.477 215 W HN 0.619 nan 8.180 nan 0.000 0.581 216 G N 0.210 109.049 108.800 0.065 0.000 2.368 216 G HA2 0.404 4.413 3.960 0.081 0.000 0.293 216 G HA3 0.404 4.413 3.960 0.081 0.000 0.293 216 G C -2.050 172.983 174.900 0.223 0.000 1.467 216 G CA -0.379 44.673 45.100 -0.079 0.000 0.804 216 G HN 0.614 nan 8.290 nan 0.000 0.535 220 c N 0.397 119.031 118.600 0.058 0.000 3.465 220 c HA 0.826 5.445 4.570 0.081 0.000 0.193 220 c C -0.372 173.747 174.090 0.047 0.000 1.515 220 c CA -0.474 55.885 56.329 0.051 0.000 1.340 220 c CB -0.552 41.980 42.510 0.037 0.000 1.928 220 c HN 0.669 nan 8.230 nan 0.000 0.510 221 Q N 0.543 120.371 119.800 0.047 0.000 2.896 221 Q HA 0.159 4.548 4.340 0.081 0.000 0.241 221 Q C -0.870 175.145 176.000 0.026 0.000 0.999 221 Q CA -0.337 55.486 55.803 0.033 0.000 0.912 221 Q CB 0.656 29.414 28.738 0.033 0.000 2.012 221 Q HN 0.561 nan 8.270 nan 0.000 0.489 222 K N 1.321 121.730 120.400 0.016 0.000 2.489 222 K HA 0.087 4.455 4.320 0.081 0.000 0.278 222 K C -0.276 176.314 176.600 -0.017 0.000 1.000 222 K CA 1.076 57.368 56.287 0.009 0.000 1.012 222 K CB -0.046 32.457 32.500 0.005 0.000 0.903 222 K HN 0.691 nan 8.250 nan 0.000 0.485 223 N N 1.838 120.524 118.700 -0.023 0.000 2.708 223 N HA -0.174 4.614 4.740 0.081 0.000 0.251 223 N C -1.237 174.178 175.510 -0.158 0.000 1.123 223 N CA 0.725 53.732 53.050 -0.072 0.000 0.739 223 N CB -0.290 38.152 38.487 -0.075 0.000 1.113 223 N HN 0.481 nan 8.380 nan 0.000 0.561 224 K N -0.163 120.175 120.400 -0.104 0.000 2.842 224 K HA 0.280 4.649 4.320 0.081 0.000 0.176 224 K C -2.541 174.088 176.600 0.048 0.000 1.080 224 K CA -1.246 54.965 56.287 -0.128 0.000 0.954 224 K CB 1.388 33.867 32.500 -0.036 0.000 1.203 224 K HN 0.114 nan 8.250 nan 0.000 0.611 225 P HA 0.075 nan 4.420 nan 0.000 0.274 225 P C 0.463 177.807 177.300 0.074 0.000 1.256 225 P CA -0.195 62.965 63.100 0.100 0.000 0.795 225 P CB 0.752 32.504 31.700 0.086 0.000 1.038 226 G N -0.436 108.373 108.800 0.015 0.000 2.483 226 G HA2 0.416 4.425 3.960 0.081 0.000 0.248 226 G HA3 0.416 4.425 3.960 0.081 0.000 0.248 226 G C -0.634 173.963 174.900 -0.506 0.000 1.248 226 G CA -0.323 44.625 45.100 -0.253 0.000 0.838 226 G HN 0.334 nan 8.290 nan 0.000 0.566 227 V N 1.889 121.173 119.914 -1.050 0.000 2.495 227 V HA 0.491 4.659 4.120 0.081 0.000 0.298 227 V C -1.028 174.334 176.094 -1.220 0.000 1.031 227 V CA -0.687 60.938 62.300 -1.124 0.000 0.871 227 V CB 1.128 31.878 31.823 -1.788 0.000 0.988 227 V HN 0.652 nan 8.190 nan 0.000 0.432 228 Y N 0.651 120.552 120.300 -0.664 0.000 2.462 228 Y HA 0.487 5.084 4.550 0.079 0.000 0.346 228 Y C 0.753 176.365 175.900 -0.480 0.000 0.976 228 Y CA -0.843 56.873 58.100 -0.641 0.000 1.044 228 Y CB 2.014 39.821 38.460 -1.088 0.000 1.230 228 Y HN 0.559 nan 8.280 nan 0.000 0.455 229 T N 2.756 117.280 114.554 -0.050 0.000 2.888 229 T HA 0.052 4.451 4.350 0.081 0.000 0.301 229 T C 0.036 174.868 174.700 0.220 0.000 1.001 229 T CA -0.423 61.727 62.100 0.084 0.000 1.147 229 T CB 0.182 69.086 68.868 0.060 0.000 0.931 229 T HN 0.393 nan 8.240 nan 0.000 0.541 230 K N 3.835 124.454 120.400 0.366 0.000 2.183 230 K HA 0.228 4.597 4.320 0.081 0.000 0.272 230 K C 0.992 177.854 176.600 0.436 0.000 1.113 230 K CA -0.339 56.244 56.287 0.493 0.000 0.949 230 K CB -0.074 32.673 32.500 0.412 0.000 1.365 230 K HN 0.385 nan 8.250 nan 0.000 0.420 231 V N 3.298 123.446 119.914 0.390 0.000 2.469 231 V HA -0.335 3.834 4.120 0.081 0.000 0.251 231 V C 2.284 178.553 176.094 0.292 0.000 1.064 231 V CA 1.863 64.382 62.300 0.365 0.000 1.066 231 V CB -0.932 31.033 31.823 0.237 0.000 0.667 231 V HN 1.003 nan 8.190 nan 0.000 0.461 232 c N 0.286 118.989 118.600 0.172 0.000 2.419 232 c HA -0.062 4.557 4.570 0.081 0.000 0.283 232 c C 2.206 176.317 174.090 0.034 0.000 1.373 232 c CA 0.530 56.909 56.329 0.083 0.000 1.781 232 c CB -1.672 40.855 42.510 0.028 0.000 1.886 232 c HN 0.568 nan 8.230 nan 0.000 0.520 233 N N 0.012 118.693 118.700 -0.031 0.000 2.515 233 N HA 0.044 4.833 4.740 0.081 0.000 0.185 233 N C 0.656 175.920 175.510 -0.410 0.000 1.109 233 N CA 0.950 53.836 53.050 -0.275 0.000 0.903 233 N CB -0.356 37.842 38.487 -0.482 0.000 0.969 233 N HN 0.762 nan 8.380 nan 0.000 0.450 234 Y N -1.262 119.120 120.300 0.135 0.000 2.500 234 Y HA 0.261 4.861 4.550 0.083 0.000 0.246 234 Y C 1.784 177.836 175.900 0.254 0.000 1.146 234 Y CA -0.261 57.983 58.100 0.239 0.000 1.230 234 Y CB 0.259 38.891 38.460 0.287 0.000 1.214 234 Y HN -0.199 nan 8.280 nan 0.000 0.526 235 V N -0.840 119.214 119.914 0.233 0.000 2.407 235 V HA -0.275 3.894 4.120 0.081 0.000 0.248 235 V C 2.096 178.258 176.094 0.114 0.000 1.055 235 V CA 2.380 64.769 62.300 0.148 0.000 1.049 235 V CB -0.620 31.251 31.823 0.080 0.000 0.662 235 V HN 0.351 nan 8.190 nan 0.000 0.455 236 S N -1.262 114.513 115.700 0.124 0.000 2.356 236 S HA -0.258 4.261 4.470 0.081 0.000 0.223 236 S C 1.514 176.195 174.600 0.135 0.000 1.032 236 S CA 1.862 60.121 58.200 0.098 0.000 1.005 236 S CB -0.483 62.772 63.200 0.092 0.000 0.867 236 S HN 0.805 nan 8.310 nan 0.000 0.449 237 W N 2.321 123.659 121.300 0.062 0.000 2.358 237 W HA -0.053 4.656 4.660 0.081 0.000 0.303 237 W C 1.662 178.187 176.519 0.010 0.000 1.208 237 W CA 0.957 58.340 57.345 0.064 0.000 1.274 237 W CB -0.527 29.042 29.460 0.180 0.000 1.138 237 W HN 0.190 nan 8.180 nan 0.000 0.515 238 I N 0.940 121.451 120.570 -0.097 0.000 2.142 238 I HA -0.363 3.856 4.170 0.081 0.000 0.240 238 I C 2.505 178.366 176.117 -0.426 0.000 1.078 238 I CA 1.822 62.879 61.300 -0.406 0.000 1.343 238 I CB -0.654 37.276 38.000 -0.118 0.000 1.046 238 I HN -0.064 nan 8.210 nan 0.000 0.405 239 K N 0.317 120.579 120.400 -0.231 0.000 2.057 239 K HA -0.215 4.154 4.320 0.081 0.000 0.207 239 K C 2.183 178.635 176.600 -0.246 0.000 1.049 239 K CA 1.408 57.565 56.287 -0.217 0.000 0.931 239 K CB -0.229 32.205 32.500 -0.111 0.000 0.714 239 K HN 0.418 nan 8.250 nan 0.000 0.440 240 Q N -0.016 119.657 119.800 -0.211 0.000 2.084 240 Q HA -0.118 4.271 4.340 0.081 0.000 0.202 240 Q C 2.079 177.916 176.000 -0.272 0.000 0.978 240 Q CA 1.733 57.427 55.803 -0.182 0.000 0.844 240 Q CB -0.065 28.611 28.738 -0.103 0.000 0.898 240 Q HN 0.312 nan 8.270 nan 0.000 0.426 241 T N 1.053 115.329 114.554 -0.463 0.000 2.737 241 T HA -0.102 4.297 4.350 0.081 0.000 0.265 241 T C 1.849 176.211 174.700 -0.562 0.000 1.038 241 T CA 0.953 62.731 62.100 -0.537 0.000 1.144 241 T CB -0.165 68.170 68.868 -0.887 0.000 0.866 241 T HN 0.163 nan 8.240 nan 0.000 0.434 242 I N 1.452 121.561 120.570 -0.768 0.000 2.286 242 I HA -0.159 4.060 4.170 0.081 0.000 0.248 242 I C 2.710 178.614 176.117 -0.355 0.000 1.115 242 I CA 1.037 61.799 61.300 -0.897 0.000 1.392 242 I CB -0.328 37.081 38.000 -0.985 0.000 1.065 242 I HN 0.177 nan 8.210 nan 0.000 0.418 243 A N -1.137 121.530 122.820 -0.255 0.000 2.121 243 A HA -0.082 4.287 4.320 0.081 0.000 0.218 243 A C 2.216 179.763 177.584 -0.062 0.000 1.154 243 A CA 1.668 53.633 52.037 -0.121 0.000 0.679 243 A CB -0.250 18.686 19.000 -0.107 0.000 0.795 243 A HN 0.356 nan 8.150 nan 0.000 0.458 244 S N -0.581 115.078 115.700 -0.069 0.000 2.701 244 S HA 0.232 4.750 4.470 0.081 0.000 0.242 244 S C 0.179 174.800 174.600 0.036 0.000 1.025 244 S CA -0.597 57.593 58.200 -0.017 0.000 1.016 244 S CB 0.018 63.200 63.200 -0.031 0.000 0.977 244 S HN 0.581 nan 8.310 nan 0.000 0.546 245 N N 0.000 118.758 118.700 0.097 0.000 1.763 245 N HA 0.000 4.789 4.740 0.081 0.000 0.220 245 N CA 0.000 53.182 53.050 0.220 0.000 0.885 245 N CB 0.000 38.677 38.487 0.317 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667