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 1tyn_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 0.000 176.099 176.117 -0.030 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 16 I CB 0.000 37.957 38.000 -0.071 0.000 1.214 17 V N 4.308 124.218 119.914 -0.006 0.000 2.394 17 V HA 0.674 4.794 4.120 0.000 0.000 0.282 17 V C 1.146 177.238 176.094 -0.002 0.000 1.031 17 V CA 0.597 62.891 62.300 -0.010 0.000 0.881 17 V CB 1.251 33.075 31.823 0.000 0.000 0.982 17 V HN 1.143 nan 8.190 nan 0.000 0.451 18 G N 3.623 112.417 108.800 -0.010 0.000 2.143 18 G HA2 -0.159 3.801 3.960 0.000 0.000 0.248 18 G HA3 -0.159 3.801 3.960 0.000 0.000 0.248 18 G C 0.505 175.416 174.900 0.018 0.000 0.991 18 G CA 0.221 45.315 45.100 -0.009 0.000 0.689 18 G HN 1.274 nan 8.290 nan 0.000 0.522 19 G N -0.674 108.132 108.800 0.011 0.000 2.574 19 G HA2 0.844 4.804 3.960 0.000 0.000 0.248 19 G HA3 0.844 4.804 3.960 0.000 0.000 0.248 19 G C -0.285 174.670 174.900 0.091 0.000 1.422 19 G CA -0.313 44.796 45.100 0.015 0.000 1.051 19 G HN 1.367 nan 8.290 nan 0.000 0.560 20 Y N -3.577 116.703 120.300 -0.033 0.000 2.615 20 Y HA 0.644 5.194 4.550 0.000 0.000 0.341 20 Y C -0.177 175.698 175.900 -0.041 0.000 1.089 20 Y CA -1.417 56.664 58.100 -0.031 0.000 1.049 20 Y CB 0.477 38.922 38.460 -0.026 0.000 1.296 20 Y HN 0.422 nan 8.280 nan 0.000 0.470 21 T N 1.669 116.280 114.554 0.095 0.000 2.784 21 T HA 0.052 4.402 4.350 0.000 0.000 0.291 21 T C 0.881 175.604 174.700 0.038 0.000 0.942 21 T CA -0.112 61.993 62.100 0.008 0.000 1.161 21 T CB 0.131 69.029 68.868 0.050 0.000 0.885 21 T HN 0.909 nan 8.240 nan 0.000 0.534 22 c N 2.740 121.259 118.600 -0.136 0.000 2.413 22 c HA 0.299 4.869 4.570 0.000 0.000 0.276 22 c C 1.712 175.816 174.090 0.024 0.000 1.236 22 c CA 0.561 56.832 56.329 -0.097 0.000 1.735 22 c CB -1.628 40.763 42.510 -0.200 0.000 2.031 22 c HN 1.250 nan 8.230 nan 0.000 0.474 23 G N -0.746 108.055 108.800 0.001 0.000 3.055 23 G HA2 0.428 4.388 3.960 0.000 0.000 0.685 23 G HA3 0.428 4.388 3.960 0.000 0.000 0.685 23 G C -0.457 174.444 174.900 0.001 0.000 1.212 23 G CA -0.478 44.634 45.100 0.020 0.000 0.822 23 G HN 1.072 nan 8.290 nan 0.000 0.610 24 A N 2.465 125.294 122.820 0.015 0.000 2.580 24 A HA 0.437 4.757 4.320 0.000 0.000 0.244 24 A C 1.491 179.079 177.584 0.007 0.000 1.045 24 A CA 1.216 53.265 52.037 0.020 0.000 0.761 24 A CB -0.163 18.855 19.000 0.031 0.000 0.962 24 A HN 2.094 nan 8.150 nan 0.000 0.512 25 N N 0.881 119.582 118.700 0.002 0.000 2.708 25 N HA -0.191 4.549 4.740 0.000 0.000 0.249 25 N C 0.894 176.383 175.510 -0.035 0.000 1.097 25 N CA 1.718 54.760 53.050 -0.013 0.000 0.710 25 N CB -1.779 36.712 38.487 0.007 0.000 1.032 25 N HN 1.090 nan 8.380 nan 0.000 0.551 26 T N -4.563 109.960 114.554 -0.051 0.000 3.065 26 T HA 0.239 4.589 4.350 0.000 0.000 0.252 26 T C 0.809 175.449 174.700 -0.100 0.000 1.099 26 T CA 0.352 62.425 62.100 -0.045 0.000 1.063 26 T CB 0.463 69.321 68.868 -0.017 0.000 0.948 26 T HN 0.013 nan 8.240 nan 0.000 0.506 27 V N 3.609 123.398 119.914 -0.208 0.000 2.361 27 V HA 0.298 4.418 4.120 0.000 0.000 0.252 27 V C -1.575 174.194 176.094 -0.542 0.000 0.986 27 V CA -1.635 60.382 62.300 -0.473 0.000 1.033 27 V CB 1.012 32.541 31.823 -0.490 0.000 1.282 27 V HN 0.192 nan 8.190 nan 0.000 0.514 28 P HA -0.178 nan 4.420 nan 0.000 0.223 28 P C 1.028 178.265 177.300 -0.104 0.000 1.144 28 P CA 1.427 64.440 63.100 -0.145 0.000 0.783 28 P CB 0.064 31.754 31.700 -0.016 0.000 0.771 29 Y N -1.263 119.060 120.300 0.039 0.000 2.500 29 Y HA 0.365 4.915 4.550 0.000 0.000 0.270 29 Y C 1.242 177.177 175.900 0.058 0.000 1.134 29 Y CA -1.114 57.014 58.100 0.048 0.000 1.293 29 Y CB -1.406 37.077 38.460 0.039 0.000 1.063 29 Y HN -0.136 nan 8.280 nan 0.000 0.534 30 Q N 2.719 122.392 119.800 -0.213 0.000 2.313 30 Q HA 0.418 4.758 4.340 0.000 0.000 0.266 30 Q C -0.416 175.666 176.000 0.137 0.000 0.989 30 Q CA -0.288 55.502 55.803 -0.023 0.000 0.890 30 Q CB 1.184 29.794 28.738 -0.213 0.000 1.200 30 Q HN 0.357 nan 8.270 nan 0.000 0.396 31 V N 0.636 120.676 119.914 0.210 0.000 3.074 31 V HA 0.852 4.972 4.120 0.000 0.000 0.314 31 V C -0.821 175.445 176.094 0.286 0.000 1.117 31 V CA -0.707 61.722 62.300 0.215 0.000 1.014 31 V CB 2.086 33.980 31.823 0.118 0.000 1.057 31 V HN 0.727 nan 8.190 nan 0.000 0.438 32 S N 2.297 118.078 115.700 0.136 0.000 2.473 32 S HA 0.700 5.170 4.470 0.000 0.000 0.307 32 S C -0.749 173.768 174.600 -0.139 0.000 1.094 32 S CA -0.743 57.489 58.200 0.053 0.000 1.070 32 S CB 0.729 63.786 63.200 -0.239 0.000 1.019 32 S HN 0.800 nan 8.310 nan 0.000 0.480 33 L N 5.505 126.530 121.223 -0.329 0.000 2.260 33 L HA 0.483 4.823 4.340 0.000 0.000 0.289 33 L C 0.684 177.214 176.870 -0.567 0.000 1.057 33 L CA -0.571 53.961 54.840 -0.512 0.000 0.811 33 L CB 0.694 42.261 42.059 -0.820 0.000 1.184 33 L HN 0.668 nan 8.230 nan 0.000 0.429 38 G N 0.618 109.282 108.800 -0.227 0.000 2.213 38 G HA2 -0.103 3.857 3.960 0.000 0.000 0.236 38 G HA3 -0.103 3.857 3.960 0.000 0.000 0.236 38 G C -0.168 174.784 174.900 0.087 0.000 0.991 38 G CA 0.695 45.764 45.100 -0.051 0.000 0.629 38 G HN 2.065 nan 8.290 nan 0.000 0.517 39 Y N -2.622 117.660 120.300 -0.030 0.000 2.732 39 Y HA 0.671 5.222 4.550 0.000 0.000 0.342 39 Y C -0.506 175.424 175.900 0.051 0.000 1.203 39 Y CA -1.245 56.843 58.100 -0.019 0.000 1.092 39 Y CB 0.104 38.544 38.460 -0.032 0.000 1.345 39 Y HN 0.463 nan 8.280 nan 0.000 0.458 40 H N 2.434 121.544 119.070 0.066 0.000 2.848 40 H HA 0.336 4.892 4.556 0.000 0.000 0.317 40 H C -0.076 175.362 175.328 0.183 0.000 1.046 40 H CA 0.396 56.424 56.048 -0.033 0.000 1.470 40 H CB 0.556 30.239 29.762 -0.131 0.000 1.483 40 H HN 0.649 nan 8.280 nan 0.000 0.548 41 F N 1.053 120.667 119.950 -0.560 0.000 2.784 41 F HA 0.426 4.953 4.527 0.000 0.000 0.316 41 F C -0.367 175.228 175.800 -0.342 0.000 1.026 41 F CA -0.750 57.084 58.000 -0.277 0.000 1.188 41 F CB 0.021 38.929 39.000 -0.153 0.000 0.999 41 F HN 0.431 nan 8.300 nan 0.000 0.605 42 c N 0.668 118.553 118.600 -1.191 0.000 3.288 42 c HA 0.808 5.378 4.570 0.000 0.000 0.318 42 c C 0.693 174.509 174.090 -0.455 0.000 1.356 42 c CA -0.515 55.420 56.329 -0.656 0.000 1.359 42 c CB 1.179 43.342 42.510 -0.579 0.000 1.688 42 c HN 0.705 nan 8.230 nan 0.000 0.467 43 G N -0.202 108.562 108.800 -0.060 0.000 2.642 43 G HA2 0.842 4.802 3.960 0.000 0.000 0.291 43 G HA3 0.842 4.802 3.960 0.000 0.000 0.291 43 G C -0.317 174.599 174.900 0.026 0.000 1.345 43 G CA 0.115 45.294 45.100 0.132 0.000 1.043 43 G HN 1.432 nan 8.290 nan 0.000 0.528 44 G N -2.017 106.840 108.800 0.095 0.000 2.506 44 G HA2 0.517 4.477 3.960 0.000 0.000 0.292 44 G HA3 0.517 4.477 3.960 0.000 0.000 0.292 44 G C -1.435 173.548 174.900 0.138 0.000 1.425 44 G CA -0.271 44.876 45.100 0.078 0.000 0.788 44 G HN 0.907 nan 8.290 nan 0.000 0.490 45 S N -0.657 115.127 115.700 0.140 0.000 2.557 45 S HA 0.533 5.003 4.470 0.000 0.000 0.291 45 S C -0.874 173.824 174.600 0.164 0.000 1.116 45 S CA -0.504 57.812 58.200 0.193 0.000 0.992 45 S CB 1.742 65.034 63.200 0.152 0.000 1.028 45 S HN 0.763 nan 8.310 nan 0.000 0.484 46 L N 4.858 126.198 121.223 0.195 0.000 2.315 46 L HA 0.461 4.801 4.340 0.000 0.000 0.283 46 L C 0.501 177.455 176.870 0.140 0.000 1.089 46 L CA 0.242 55.178 54.840 0.161 0.000 0.833 46 L CB 0.066 42.220 42.059 0.159 0.000 1.170 46 L HN 0.818 nan 8.230 nan 0.000 0.442 47 I N 1.417 122.064 120.570 0.128 0.000 4.181 47 I HA 0.392 4.562 4.170 0.000 0.000 0.331 47 I C 0.347 176.523 176.117 0.097 0.000 1.312 47 I CA -0.124 61.229 61.300 0.088 0.000 1.146 47 I CB 0.075 38.111 38.000 0.061 0.000 1.074 47 I HN 0.600 nan 8.210 nan 0.000 0.402 48 N N 0.932 119.723 118.700 0.151 0.000 2.708 48 N HA 0.080 4.820 4.740 0.000 0.000 0.257 48 N C 0.624 176.229 175.510 0.159 0.000 1.373 48 N CA 0.477 53.626 53.050 0.166 0.000 0.843 48 N CB 2.057 40.698 38.487 0.257 0.000 1.503 48 N HN 0.041 nan 8.380 nan 0.000 0.504 49 S N 0.894 116.670 115.700 0.126 0.000 2.402 49 S HA -0.244 4.226 4.470 0.000 0.000 0.233 49 S C 1.002 175.636 174.600 0.057 0.000 1.030 49 S CA 1.583 59.833 58.200 0.083 0.000 1.003 49 S CB -0.388 62.851 63.200 0.065 0.000 0.813 49 S HN 0.737 nan 8.310 nan 0.000 0.477 50 Q N -1.851 117.989 119.800 0.067 0.000 2.089 50 Q HA 0.432 4.772 4.340 0.000 0.000 0.248 50 Q C -1.320 174.500 176.000 -0.300 0.000 0.828 50 Q CA -0.721 55.017 55.803 -0.109 0.000 1.102 50 Q CB -0.162 28.464 28.738 -0.185 0.000 1.221 50 Q HN 0.619 nan 8.270 nan 0.000 0.455 51 W N 1.301 122.603 121.300 0.004 0.000 2.957 51 W HA 0.562 5.222 4.660 -0.000 0.000 0.336 51 W C -0.854 175.670 176.519 0.009 0.000 1.087 51 W CA -0.922 56.420 57.345 -0.004 0.000 1.235 51 W CB 2.189 31.634 29.460 -0.025 0.000 1.399 51 W HN 0.027 nan 8.180 nan 0.000 0.480 52 V N 2.365 122.420 119.914 0.235 0.000 2.823 52 V HA 0.848 4.968 4.120 0.000 0.000 0.312 52 V C -1.665 174.531 176.094 0.169 0.000 1.072 52 V CA -0.936 61.462 62.300 0.164 0.000 0.937 52 V CB 1.618 33.499 31.823 0.097 0.000 1.013 52 V HN 0.374 nan 8.190 nan 0.000 0.430 53 V N 4.091 124.085 119.914 0.132 0.000 2.581 53 V HA 0.914 5.034 4.120 0.000 0.000 0.303 53 V C -0.029 176.114 176.094 0.082 0.000 1.041 53 V CA 0.883 63.253 62.300 0.117 0.000 0.907 53 V CB 1.826 33.712 31.823 0.104 0.000 0.994 53 V HN 1.501 nan 8.190 nan 0.000 0.442 54 S N 4.073 119.808 115.700 0.059 0.000 2.843 54 S HA 0.860 5.330 4.470 0.000 0.000 0.301 54 S C -0.587 173.992 174.600 -0.036 0.000 1.206 54 S CA -0.025 58.178 58.200 0.005 0.000 0.875 54 S CB 1.535 64.719 63.200 -0.027 0.000 1.248 54 S HN 1.581 nan 8.310 nan 0.000 0.555 55 A N 0.717 123.464 122.820 -0.120 0.000 2.331 55 A HA 0.726 5.046 4.320 0.000 0.000 0.283 55 A C 1.209 178.644 177.584 -0.248 0.000 1.142 55 A CA 0.198 52.115 52.037 -0.200 0.000 0.812 55 A CB 0.327 19.109 19.000 -0.363 0.000 1.074 55 A HN 1.374 nan 8.150 nan 0.000 0.497 56 A N 1.232 123.874 122.820 -0.297 0.000 1.978 56 A HA -0.174 4.146 4.320 0.000 0.000 0.220 56 A C 1.736 179.062 177.584 -0.430 0.000 1.170 56 A CA 1.791 53.534 52.037 -0.490 0.000 0.636 56 A CB -0.988 17.369 19.000 -1.071 0.000 0.810 56 A HN 1.091 nan 8.150 nan 0.000 0.448 57 H N -2.484 116.435 119.070 -0.251 0.000 2.559 57 H HA 0.018 4.575 4.556 0.000 0.000 0.273 57 H C 1.082 176.464 175.328 0.089 0.000 1.000 57 H CA 1.114 57.164 56.048 0.002 0.000 1.195 57 H CB -0.451 29.388 29.762 0.128 0.000 1.368 57 H HN 0.400 nan 8.280 nan 0.000 0.592 58 c N 1.041 119.551 118.600 -0.150 0.000 2.791 58 c HA 0.093 4.663 4.570 0.000 0.000 0.270 58 c C 0.654 174.851 174.090 0.180 0.000 1.257 58 c CA -0.728 55.630 56.329 0.049 0.000 1.699 58 c CB -2.178 40.272 42.510 -0.100 0.000 1.904 58 c HN 0.556 nan 8.230 nan 0.000 0.603 59 Y N 3.244 123.555 120.300 0.019 0.000 2.721 59 Y HA 0.233 4.783 4.550 0.000 0.000 0.329 59 Y C 0.385 176.298 175.900 0.022 0.000 1.211 59 Y CA 1.044 59.157 58.100 0.023 0.000 1.512 59 Y CB 0.016 38.466 38.460 -0.017 0.000 1.249 59 Y HN 0.262 nan 8.280 nan 0.000 0.549 60 K N 3.316 123.188 120.400 -0.879 0.000 2.556 60 K HA 0.401 4.721 4.320 0.000 0.000 0.274 60 K C -1.174 174.944 176.600 -0.803 0.000 0.966 60 K CA -0.988 54.866 56.287 -0.722 0.000 0.865 60 K CB 2.085 34.272 32.500 -0.521 0.000 1.444 60 K HN 0.507 nan 8.250 nan 0.000 0.433 61 S N -0.099 115.298 115.700 -0.505 0.000 2.554 61 S HA 0.499 4.969 4.470 0.000 0.000 0.278 61 S C 0.191 174.667 174.600 -0.206 0.000 1.242 61 S CA 0.151 58.176 58.200 -0.292 0.000 1.051 61 S CB 1.353 64.472 63.200 -0.134 0.000 0.986 61 S HN 0.883 nan 8.310 nan 0.000 0.502 62 G N 2.355 111.071 108.800 -0.140 0.000 2.353 62 G HA2 -0.210 3.750 3.960 0.000 0.000 0.294 62 G HA3 -0.210 3.750 3.960 0.000 0.000 0.294 62 G C -0.305 174.525 174.900 -0.117 0.000 1.077 62 G CA -0.387 44.648 45.100 -0.110 0.000 1.098 62 G HN 0.634 nan 8.290 nan 0.000 0.511 63 I N 0.072 120.584 120.570 -0.097 0.000 2.353 63 I HA 0.330 4.500 4.170 0.000 0.000 0.293 63 I C 0.630 176.710 176.117 -0.062 0.000 0.992 63 I CA -0.471 60.796 61.300 -0.055 0.000 1.268 63 I CB 1.735 39.726 38.000 -0.015 0.000 1.387 63 I HN 0.350 nan 8.210 nan 0.000 0.478 64 Q N 5.777 125.532 119.800 -0.076 0.000 2.325 64 Q HA 0.443 4.783 4.340 0.000 0.000 0.262 64 Q C -1.430 174.498 176.000 -0.120 0.000 0.968 64 Q CA -0.654 55.092 55.803 -0.095 0.000 0.877 64 Q CB 1.858 30.518 28.738 -0.129 0.000 1.253 64 Q HN 0.488 nan 8.270 nan 0.000 0.448 65 V N 4.867 124.730 119.914 -0.084 0.000 2.509 65 V HA 0.420 4.540 4.120 0.000 0.000 0.284 65 V C -0.049 176.009 176.094 -0.061 0.000 1.047 65 V CA -0.354 61.901 62.300 -0.075 0.000 0.952 65 V CB 1.379 33.181 31.823 -0.035 0.000 0.988 65 V HN 0.745 nan 8.190 nan 0.000 0.469 66 R N 4.991 125.443 120.500 -0.081 0.000 2.409 66 R HA 0.577 4.917 4.340 0.000 0.000 0.313 66 R C -1.233 175.111 176.300 0.074 0.000 0.953 66 R CA -0.708 55.372 56.100 -0.032 0.000 0.849 66 R CB 1.394 31.523 30.300 -0.284 0.000 1.171 66 R HN 0.444 nan 8.270 nan 0.000 0.458 70 E N 0.265 120.572 120.200 0.178 0.000 2.266 70 E HA 0.591 4.941 4.350 0.000 0.000 0.277 70 E C 0.401 177.200 176.600 0.331 0.000 1.018 70 E CA -0.318 56.203 56.400 0.202 0.000 0.840 70 E CB 1.875 31.631 29.700 0.094 0.000 1.082 70 E HN 0.079 nan 8.360 nan 0.000 0.395 71 D N 1.591 122.158 120.400 0.278 0.000 3.118 71 D HA 0.031 4.671 4.640 0.000 0.000 0.222 71 D C -0.599 175.918 176.300 0.361 0.000 1.470 71 D CA -0.089 54.096 54.000 0.310 0.000 1.347 71 D CB 0.203 41.094 40.800 0.151 0.000 1.221 71 D HN 0.305 nan 8.370 nan 0.000 0.326 72 N N 1.299 120.108 118.700 0.181 0.000 2.469 72 N HA 0.111 4.851 4.740 0.000 0.000 0.239 72 N C 1.229 176.740 175.510 0.002 0.000 1.053 72 N CA -0.145 52.978 53.050 0.121 0.000 0.937 72 N CB 0.401 38.936 38.487 0.079 0.000 1.163 72 N HN 0.445 nan 8.380 nan 0.000 0.509 73 I N 0.068 120.541 120.570 -0.162 0.000 2.850 73 I HA -0.052 4.118 4.170 0.000 0.000 0.266 73 I C 0.530 176.541 176.117 -0.176 0.000 1.257 73 I CA 0.802 61.889 61.300 -0.354 0.000 1.465 73 I CB -0.099 37.428 38.000 -0.789 0.000 1.091 73 I HN 0.187 nan 8.210 nan 0.000 0.467 74 N N 0.908 119.559 118.700 -0.081 0.000 2.280 74 N HA 0.226 4.966 4.740 0.000 0.000 0.192 74 N C -0.347 175.162 175.510 -0.002 0.000 1.109 74 N CA 0.313 53.343 53.050 -0.035 0.000 0.855 74 N CB 1.658 40.139 38.487 -0.011 0.000 0.974 74 N HN 0.205 nan 8.380 nan 0.000 0.482 75 V N 1.323 121.243 119.914 0.010 0.000 2.612 75 V HA 0.231 4.351 4.120 0.000 0.000 0.301 75 V C -0.028 176.091 176.094 0.041 0.000 1.059 75 V CA -0.865 61.451 62.300 0.027 0.000 0.886 75 V CB 2.627 34.467 31.823 0.027 0.000 1.007 75 V HN -0.277 nan 8.190 nan 0.000 0.426 76 V N 4.755 124.698 119.914 0.050 0.000 2.450 76 V HA 0.112 4.232 4.120 0.000 0.000 0.281 76 V C 1.063 177.171 176.094 0.023 0.000 1.019 76 V CA 0.427 62.758 62.300 0.052 0.000 1.062 76 V CB 0.606 32.453 31.823 0.040 0.000 0.979 76 V HN 1.001 nan 8.190 nan 0.000 0.477 77 E N 3.746 123.960 120.200 0.022 0.000 2.499 77 E HA 0.276 4.626 4.350 0.000 0.000 0.199 77 E C 1.678 178.274 176.600 -0.007 0.000 1.016 77 E CA 0.453 56.861 56.400 0.013 0.000 0.933 77 E CB 0.582 30.298 29.700 0.028 0.000 1.050 77 E HN 1.050 nan 8.360 nan 0.000 0.462 78 G N 2.220 111.001 108.800 -0.033 0.000 2.302 78 G HA2 -0.464 3.496 3.960 0.000 0.000 0.263 78 G HA3 -0.464 3.496 3.960 0.000 0.000 0.263 78 G C 1.025 175.889 174.900 -0.059 0.000 0.995 78 G CA 1.066 46.131 45.100 -0.057 0.000 0.622 78 G HN 0.440 nan 8.290 nan 0.000 0.538 79 N N 1.134 119.815 118.700 -0.030 0.000 2.446 79 N HA 0.059 4.799 4.740 0.000 0.000 0.179 79 N C 1.216 176.713 175.510 -0.020 0.000 1.054 79 N CA 1.076 54.114 53.050 -0.018 0.000 0.905 79 N CB -0.031 38.461 38.487 0.007 0.000 0.973 79 N HN 0.706 nan 8.380 nan 0.000 0.448 80 E N 0.401 120.584 120.200 -0.028 0.000 2.371 80 E HA 0.063 4.413 4.350 0.000 0.000 0.257 80 E C -0.784 175.750 176.600 -0.111 0.000 1.134 80 E CA 0.063 56.465 56.400 0.003 0.000 0.919 80 E CB 0.535 30.330 29.700 0.159 0.000 1.025 80 E HN 0.292 nan 8.360 nan 0.000 0.438 81 Q N 0.713 120.530 119.800 0.027 0.000 2.337 81 Q HA 0.429 4.769 4.340 0.000 0.000 0.270 81 Q C -1.283 174.903 176.000 0.311 0.000 1.043 81 Q CA -0.675 55.134 55.803 0.010 0.000 0.794 81 Q CB 1.631 30.390 28.738 0.035 0.000 1.281 81 Q HN 0.361 nan 8.270 nan 0.000 0.446 82 F N 3.134 123.068 119.950 -0.026 0.000 2.402 82 F HA 0.568 5.096 4.527 0.000 0.000 0.355 82 F C -0.084 175.695 175.800 -0.035 0.000 1.123 82 F CA -1.332 56.648 58.000 -0.034 0.000 1.021 82 F CB 0.721 39.699 39.000 -0.037 0.000 1.160 82 F HN 0.343 nan 8.300 nan 0.000 0.451 83 I N 1.928 122.581 120.570 0.138 0.000 2.499 83 I HA 0.277 4.447 4.170 0.000 0.000 0.288 83 I C -0.112 176.008 176.117 0.005 0.000 1.048 83 I CA -0.607 60.723 61.300 0.050 0.000 1.062 83 I CB 2.215 40.227 38.000 0.020 0.000 1.238 83 I HN 0.317 nan 8.210 nan 0.000 0.426 84 S N 3.608 119.302 115.700 -0.010 0.000 2.576 84 S HA 0.454 4.924 4.470 0.000 0.000 0.276 84 S C 0.342 174.909 174.600 -0.056 0.000 1.339 84 S CA -0.652 57.527 58.200 -0.035 0.000 1.039 84 S CB 1.242 64.423 63.200 -0.032 0.000 0.902 84 S HN 0.695 nan 8.310 nan 0.000 0.516 85 A N 1.899 124.681 122.820 -0.063 0.000 2.409 85 A HA 0.369 4.689 4.320 0.000 0.000 0.267 85 A C 1.317 178.854 177.584 -0.079 0.000 1.127 85 A CA -0.365 51.625 52.037 -0.078 0.000 0.795 85 A CB 0.310 19.273 19.000 -0.062 0.000 1.061 85 A HN 0.786 nan 8.150 nan 0.000 0.502 86 S N 1.731 117.363 115.700 -0.114 0.000 2.362 86 S HA 0.032 4.502 4.470 0.000 0.000 0.221 86 S C 0.767 175.325 174.600 -0.070 0.000 1.032 86 S CA 1.391 59.531 58.200 -0.101 0.000 0.973 86 S CB -0.284 62.828 63.200 -0.147 0.000 0.849 86 S HN 0.865 nan 8.310 nan 0.000 0.465 87 K N -0.147 120.203 120.400 -0.084 0.000 2.546 87 K HA 0.549 4.869 4.320 0.000 0.000 0.264 87 K C -1.735 174.890 176.600 0.042 0.000 0.937 87 K CA -0.727 55.557 56.287 -0.004 0.000 0.833 87 K CB 1.577 34.083 32.500 0.010 0.000 1.378 87 K HN -0.020 nan 8.250 nan 0.000 0.432 88 S N 2.347 118.131 115.700 0.141 0.000 2.478 88 S HA 0.502 4.972 4.470 0.000 0.000 0.312 88 S C -0.450 174.281 174.600 0.218 0.000 1.094 88 S CA -0.778 57.552 58.200 0.216 0.000 1.081 88 S CB 0.421 63.834 63.200 0.354 0.000 1.007 88 S HN 0.481 nan 8.310 nan 0.000 0.475 89 I N 3.392 124.104 120.570 0.236 0.000 2.390 89 I HA 0.312 4.482 4.170 0.000 0.000 0.283 89 I C -0.457 175.839 176.117 0.297 0.000 1.016 89 I CA -0.720 60.724 61.300 0.241 0.000 1.151 89 I CB 1.290 39.447 38.000 0.262 0.000 1.293 89 I HN 0.253 nan 8.210 nan 0.000 0.458 90 V N 5.273 125.284 119.914 0.163 0.000 2.649 90 V HA 0.091 4.211 4.120 0.000 0.000 0.292 90 V C 0.718 176.888 176.094 0.127 0.000 1.055 90 V CA -0.512 61.845 62.300 0.095 0.000 1.023 90 V CB 1.018 32.787 31.823 -0.089 0.000 0.992 90 V HN 0.618 nan 8.190 nan 0.000 0.480 91 H N 7.477 126.468 119.070 -0.132 0.000 3.001 91 H HA 0.023 4.579 4.556 0.000 0.000 0.334 91 H C -1.408 173.808 175.328 -0.187 0.000 1.034 91 H CA -0.935 54.818 56.048 -0.492 0.000 1.420 91 H CB 1.599 30.948 29.762 -0.689 0.000 1.405 91 H HN 0.422 nan 8.280 nan 0.000 0.593 92 P HA -0.099 nan 4.420 nan 0.000 0.221 92 P C 0.594 177.834 177.300 -0.100 0.000 1.145 92 P CA 0.940 63.872 63.100 -0.280 0.000 0.795 92 P CB 0.403 31.918 31.700 -0.308 0.000 0.775 93 S N -1.864 113.871 115.700 0.060 0.000 2.602 93 S HA 0.097 4.567 4.470 0.000 0.000 0.240 93 S C 0.184 174.895 174.600 0.184 0.000 0.992 93 S CA -0.627 57.672 58.200 0.164 0.000 0.971 93 S CB -0.784 62.535 63.200 0.199 0.000 0.855 93 S HN 0.106 nan 8.310 nan 0.000 0.481 94 Y N 3.932 124.286 120.300 0.089 0.000 2.717 94 Y HA 0.113 4.663 4.550 0.000 0.000 0.330 94 Y C 0.265 176.164 175.900 -0.002 0.000 1.217 94 Y CA -0.275 57.838 58.100 0.022 0.000 1.506 94 Y CB 0.020 38.483 38.460 0.004 0.000 1.268 94 Y HN 0.183 nan 8.280 nan 0.000 0.561 95 N N 3.945 122.224 118.700 -0.702 0.000 2.483 95 N HA 0.131 4.871 4.740 0.000 0.000 0.267 95 N C 0.318 175.310 175.510 -0.864 0.000 0.998 95 N CA 0.156 52.828 53.050 -0.630 0.000 0.918 95 N CB 1.034 39.344 38.487 -0.294 0.000 1.215 95 N HN 0.792 nan 8.380 nan 0.000 0.500 96 S N 3.122 118.328 115.700 -0.825 0.000 2.442 96 S HA -0.109 4.361 4.470 0.000 0.000 0.236 96 S C 1.199 175.631 174.600 -0.280 0.000 1.007 96 S CA 0.639 58.559 58.200 -0.467 0.000 0.965 96 S CB -0.088 63.002 63.200 -0.183 0.000 0.773 96 S HN 0.604 nan 8.310 nan 0.000 0.504 97 N N 1.926 120.468 118.700 -0.264 0.000 2.270 97 N HA -0.040 4.700 4.740 0.000 0.000 0.181 97 N C 1.693 177.055 175.510 -0.247 0.000 1.016 97 N CA 1.913 54.837 53.050 -0.209 0.000 0.870 97 N CB -0.484 37.905 38.487 -0.164 0.000 0.979 97 N HN 0.852 nan 8.380 nan 0.000 0.431 98 T N -2.550 111.843 114.554 -0.268 0.000 3.003 98 T HA 0.322 4.672 4.350 0.000 0.000 0.261 98 T C 0.840 175.346 174.700 -0.322 0.000 1.003 98 T CA -0.253 61.675 62.100 -0.286 0.000 0.917 98 T CB 0.290 69.047 68.868 -0.185 0.000 1.084 98 T HN 0.097 nan 8.240 nan 0.000 0.522 99 L N 0.404 121.464 121.223 -0.273 0.000 4.232 99 L HA -0.167 4.173 4.340 0.000 0.000 0.415 99 L C 0.080 176.965 176.870 0.024 0.000 1.168 99 L CA 0.153 54.930 54.840 -0.105 0.000 0.966 99 L CB -2.179 39.754 42.059 -0.210 0.000 2.052 99 L HN 0.407 nan 8.230 nan 0.000 0.887 100 N N 1.961 120.634 118.700 -0.045 0.000 2.518 100 N HA 0.143 4.883 4.740 0.000 0.000 0.266 100 N C 0.748 176.304 175.510 0.077 0.000 1.196 100 N CA 0.526 53.592 53.050 0.027 0.000 0.947 100 N CB 0.363 38.842 38.487 -0.013 0.000 1.098 100 N HN 0.237 nan 8.380 nan 0.000 0.450 101 N N 0.943 119.696 118.700 0.090 0.000 2.758 101 N HA -0.221 4.519 4.740 0.000 0.000 0.248 101 N C -1.250 174.272 175.510 0.021 0.000 1.076 101 N CA 0.447 53.480 53.050 -0.028 0.000 0.696 101 N CB -1.141 37.285 38.487 -0.101 0.000 0.979 101 N HN 0.645 nan 8.380 nan 0.000 0.550 102 D N 1.315 121.768 120.400 0.088 0.000 2.545 102 D HA 0.386 5.026 4.640 0.000 0.000 0.227 102 D C 0.096 176.329 176.300 -0.112 0.000 1.150 102 D CA 0.142 54.205 54.000 0.105 0.000 1.046 102 D CB -0.263 40.682 40.800 0.242 0.000 1.098 102 D HN 0.511 nan 8.370 nan 0.000 0.502 103 I N 2.177 122.613 120.570 -0.224 0.000 2.752 103 I HA 0.423 4.593 4.170 0.000 0.000 0.295 103 I C -1.643 174.448 176.117 -0.043 0.000 1.219 103 I CA -0.928 60.259 61.300 -0.187 0.000 1.030 103 I CB 1.621 39.385 38.000 -0.394 0.000 1.259 103 I HN 0.200 nan 8.210 nan 0.000 0.423 104 M N 7.017 126.673 119.600 0.093 0.000 2.465 104 M HA 0.562 5.042 4.480 0.000 0.000 0.284 104 M C -2.399 174.049 176.300 0.248 0.000 1.212 104 M CA -0.735 54.699 55.300 0.223 0.000 0.910 104 M CB 2.372 35.036 32.600 0.106 0.000 1.725 104 M HN 0.465 nan 8.290 nan 0.000 0.477 105 L N 3.534 124.933 121.223 0.293 0.000 2.317 105 L HA 0.669 5.009 4.340 0.000 0.000 0.281 105 L C -1.052 176.001 176.870 0.304 0.000 1.024 105 L CA -0.732 54.268 54.840 0.266 0.000 0.810 105 L CB 2.036 44.187 42.059 0.153 0.000 1.240 105 L HN 0.700 nan 8.230 nan 0.000 0.427 106 I N 3.318 124.045 120.570 0.262 0.000 2.418 106 I HA 0.313 4.483 4.170 0.000 0.000 0.287 106 I C -0.238 175.814 176.117 -0.109 0.000 1.008 106 I CA -0.587 60.769 61.300 0.094 0.000 1.104 106 I CB 1.894 39.921 38.000 0.044 0.000 1.264 106 I HN 0.507 nan 8.210 nan 0.000 0.438 107 K N 7.151 127.294 120.400 -0.429 0.000 2.201 107 K HA 0.539 4.859 4.320 0.000 0.000 0.278 107 K C -0.852 175.450 176.600 -0.495 0.000 1.027 107 K CA -0.544 55.154 56.287 -0.982 0.000 0.909 107 K CB 0.972 32.722 32.500 -1.250 0.000 1.062 107 K HN 0.560 nan 8.250 nan 0.000 0.465 108 L N 4.496 125.453 121.223 -0.444 0.000 2.395 108 L HA 0.156 4.496 4.340 0.000 0.000 0.269 108 L C 1.604 178.349 176.870 -0.208 0.000 1.133 108 L CA -0.147 54.551 54.840 -0.237 0.000 0.812 108 L CB 0.947 42.908 42.059 -0.162 0.000 1.125 108 L HN 0.789 nan 8.230 nan 0.000 0.452 109 K N 0.827 121.149 120.400 -0.131 0.000 2.147 109 K HA -0.044 4.276 4.320 0.000 0.000 0.205 109 K C -0.028 176.522 176.600 -0.084 0.000 1.049 109 K CA 0.813 57.040 56.287 -0.100 0.000 0.936 109 K CB 0.295 32.757 32.500 -0.065 0.000 0.722 109 K HN 0.686 nan 8.250 nan 0.000 0.446 110 S N -0.566 115.089 115.700 -0.075 0.000 2.546 110 S HA 0.546 5.016 4.470 0.000 0.000 0.274 110 S C -1.192 173.377 174.600 -0.053 0.000 1.121 110 S CA -1.006 57.162 58.200 -0.053 0.000 0.887 110 S CB 1.927 65.108 63.200 -0.031 0.000 1.094 110 S HN 0.292 nan 8.310 nan 0.000 0.474 111 A N 1.486 124.283 122.820 -0.038 0.000 2.425 111 A HA 0.679 4.999 4.320 0.000 0.000 0.249 111 A C 0.576 178.157 177.584 -0.006 0.000 1.084 111 A CA -0.203 51.821 52.037 -0.023 0.000 0.781 111 A CB -0.233 18.764 19.000 -0.004 0.000 1.019 111 A HN 1.185 nan 8.150 nan 0.000 0.490 112 A N 2.038 124.862 122.820 0.006 0.000 2.351 112 A HA 0.514 4.834 4.320 0.000 0.000 0.257 112 A C 0.640 178.236 177.584 0.020 0.000 1.087 112 A CA -0.191 51.856 52.037 0.018 0.000 0.798 112 A CB 0.024 19.044 19.000 0.033 0.000 1.033 112 A HN 0.985 nan 8.150 nan 0.000 0.488 113 S N 2.098 117.808 115.700 0.017 0.000 2.681 113 S HA 0.272 4.742 4.470 0.000 0.000 0.313 113 S C -0.017 174.597 174.600 0.023 0.000 1.137 113 S CA -0.241 57.968 58.200 0.015 0.000 1.045 113 S CB -0.563 62.641 63.200 0.006 0.000 1.208 113 S HN 0.487 nan 8.310 nan 0.000 0.523 114 L N 4.822 126.063 121.223 0.029 0.000 2.477 114 L HA 0.178 4.518 4.340 0.000 0.000 0.272 114 L C 0.761 177.649 176.870 0.030 0.000 1.157 114 L CA -0.146 54.716 54.840 0.036 0.000 0.889 114 L CB -0.404 41.681 42.059 0.043 0.000 1.158 114 L HN 0.712 nan 8.230 nan 0.000 0.473 115 N N 0.046 118.764 118.700 0.031 0.000 3.600 115 N HA 0.301 5.041 4.740 0.000 0.000 0.351 115 N C 0.581 176.108 175.510 0.029 0.000 1.614 115 N CA -0.194 52.871 53.050 0.025 0.000 0.664 115 N CB 0.332 38.830 38.487 0.018 0.000 2.485 115 N HN 0.269 nan 8.380 nan 0.000 0.629 116 S N -0.783 114.932 115.700 0.024 0.000 2.388 116 S HA 0.072 4.542 4.470 0.000 0.000 0.223 116 S C 1.607 176.222 174.600 0.024 0.000 1.034 116 S CA 0.382 58.597 58.200 0.025 0.000 0.963 116 S CB -0.372 62.840 63.200 0.019 0.000 0.827 116 S HN 0.397 nan 8.310 nan 0.000 0.481 117 R N 0.767 121.279 120.500 0.021 0.000 2.307 117 R HA 0.370 4.710 4.340 0.000 0.000 0.199 117 R C -0.540 175.775 176.300 0.025 0.000 1.000 117 R CA 0.200 56.311 56.100 0.019 0.000 1.023 117 R CB 0.015 30.326 30.300 0.020 0.000 0.908 117 R HN 0.304 nan 8.270 nan 0.000 0.473 118 V N -0.201 119.733 119.914 0.034 0.000 2.612 118 V HA 0.795 4.915 4.120 0.000 0.000 0.301 118 V C -0.913 175.218 176.094 0.060 0.000 1.059 118 V CA -0.898 61.431 62.300 0.048 0.000 0.886 118 V CB 1.747 33.599 31.823 0.049 0.000 1.007 118 V HN 0.143 nan 8.190 nan 0.000 0.426 119 A N 3.179 126.051 122.820 0.086 0.000 2.604 119 A HA 0.906 5.227 4.320 0.000 0.000 0.295 119 A C -0.339 177.336 177.584 0.153 0.000 1.067 119 A CA -0.239 51.861 52.037 0.105 0.000 0.683 119 A CB 1.946 21.007 19.000 0.101 0.000 1.281 119 A HN 1.143 nan 8.150 nan 0.000 0.407 120 S N 0.257 116.033 115.700 0.127 0.000 2.632 120 S HA 0.704 5.174 4.470 0.000 0.000 0.271 120 S C -0.175 174.485 174.600 0.099 0.000 1.260 120 S CA -0.367 57.909 58.200 0.126 0.000 1.010 120 S CB 1.087 64.341 63.200 0.089 0.000 0.965 120 S HN 1.345 nan 8.310 nan 0.000 0.534 121 I N 1.313 121.900 120.570 0.030 0.000 2.460 121 I HA 0.450 4.620 4.170 0.000 0.000 0.298 121 I C 0.007 176.074 176.117 -0.083 0.000 0.989 121 I CA -0.147 61.075 61.300 -0.129 0.000 1.173 121 I CB 1.753 39.461 38.000 -0.486 0.000 1.338 121 I HN 0.784 nan 8.210 nan 0.000 0.456 122 S N 6.574 122.226 115.700 -0.080 0.000 2.576 122 S HA 0.403 4.873 4.470 0.000 0.000 0.276 122 S C -0.312 174.257 174.600 -0.052 0.000 1.339 122 S CA -0.564 57.607 58.200 -0.049 0.000 1.039 122 S CB 0.459 63.636 63.200 -0.037 0.000 0.902 122 S HN 0.391 nan 8.310 nan 0.000 0.516 123 L N 4.419 125.625 121.223 -0.029 0.000 2.436 123 L HA 0.405 4.745 4.340 0.000 0.000 0.265 123 L C -1.645 175.217 176.870 -0.013 0.000 1.168 123 L CA -2.001 52.832 54.840 -0.013 0.000 0.815 123 L CB -0.545 41.514 42.059 -0.001 0.000 1.109 123 L HN 0.419 nan 8.230 nan 0.000 0.462 124 P HA 0.210 nan 4.420 nan 0.000 0.274 124 P C -0.543 176.754 177.300 -0.005 0.000 1.237 124 P CA -0.270 62.824 63.100 -0.010 0.000 0.793 124 P CB 0.773 32.469 31.700 -0.006 0.000 0.977 128 c N 2.058 120.633 118.600 -0.042 0.000 2.605 128 c HA 0.813 5.383 4.570 0.000 0.000 0.404 128 c C 1.395 175.426 174.090 -0.099 0.000 1.284 128 c CA 0.082 56.371 56.329 -0.067 0.000 2.199 128 c CB -0.194 42.281 42.510 -0.059 0.000 2.647 128 c HN 1.082 nan 8.230 nan 0.000 0.604 129 A N 3.465 126.192 122.820 -0.156 0.000 2.354 129 A HA 0.548 4.868 4.320 0.000 0.000 0.269 129 A C 0.501 177.973 177.584 -0.187 0.000 1.109 129 A CA -0.094 51.837 52.037 -0.175 0.000 0.800 129 A CB 0.227 19.090 19.000 -0.229 0.000 1.045 129 A HN 0.938 nan 8.150 nan 0.000 0.489 133 G N 0.385 109.141 108.800 -0.073 0.000 2.217 133 G HA2 -0.097 3.863 3.960 0.000 0.000 0.246 133 G HA3 -0.097 3.863 3.960 0.000 0.000 0.246 133 G C 0.511 175.370 174.900 -0.069 0.000 0.990 133 G CA 0.641 45.703 45.100 -0.063 0.000 0.627 133 G HN 1.721 nan 8.290 nan 0.000 0.522 134 T N 1.556 116.057 114.554 -0.088 0.000 2.888 134 T HA 0.448 4.798 4.350 0.000 0.000 0.301 134 T C 0.311 174.962 174.700 -0.082 0.000 1.001 134 T CA 0.443 62.491 62.100 -0.087 0.000 1.147 134 T CB 1.517 70.317 68.868 -0.114 0.000 0.931 134 T HN 0.407 nan 8.240 nan 0.000 0.541 135 Q N 1.806 121.572 119.800 -0.056 0.000 2.286 135 Q HA 0.427 4.767 4.340 0.000 0.000 0.257 135 Q C -0.981 174.997 176.000 -0.036 0.000 0.941 135 Q CA -0.118 55.662 55.803 -0.039 0.000 0.912 135 Q CB 0.352 29.082 28.738 -0.013 0.000 1.192 135 Q HN 0.815 nan 8.270 nan 0.000 0.410 136 c N 2.533 121.113 118.600 -0.033 0.000 3.044 136 c HA 0.685 5.255 4.570 0.000 0.000 0.315 136 c C -1.127 172.965 174.090 0.003 0.000 1.320 136 c CA -1.069 55.243 56.329 -0.028 0.000 1.582 136 c CB 1.203 43.677 42.510 -0.060 0.000 2.039 136 c HN 0.834 nan 8.230 nan 0.000 0.466 137 L N 2.084 123.316 121.223 0.015 0.000 2.305 137 L HA 0.720 5.060 4.340 0.000 0.000 0.284 137 L C -0.834 176.045 176.870 0.015 0.000 1.013 137 L CA -0.019 54.843 54.840 0.037 0.000 0.819 137 L CB 0.426 42.528 42.059 0.072 0.000 1.227 137 L HN 0.577 nan 8.230 nan 0.000 0.417 138 I N 4.131 124.696 120.570 -0.009 0.000 2.441 138 I HA 0.632 4.802 4.170 0.000 0.000 0.295 138 I C -0.252 175.833 176.117 -0.053 0.000 0.994 138 I CA -0.367 60.922 61.300 -0.019 0.000 1.144 138 I CB 1.944 39.934 38.000 -0.018 0.000 1.314 138 I HN 0.736 nan 8.210 nan 0.000 0.445 139 S N 3.229 118.894 115.700 -0.059 0.000 2.588 139 S HA 1.003 5.473 4.470 0.000 0.000 0.275 139 S C -0.548 173.940 174.600 -0.186 0.000 1.130 139 S CA -0.715 57.382 58.200 -0.173 0.000 0.855 139 S CB 2.491 65.551 63.200 -0.234 0.000 1.116 139 S HN 1.131 nan 8.310 nan 0.000 0.472 140 G N -0.264 108.334 108.800 -0.337 0.000 2.316 140 G HA2 0.389 4.349 3.960 0.000 0.000 0.296 140 G HA3 0.389 4.349 3.960 0.000 0.000 0.296 140 G C -1.506 173.167 174.900 -0.379 0.000 1.399 140 G CA -0.805 44.114 45.100 -0.303 0.000 0.833 140 G HN 0.644 nan 8.290 nan 0.000 0.565 141 W N 1.312 122.574 121.300 -0.065 0.000 3.015 141 W HA 0.420 5.080 4.660 -0.000 0.000 0.429 141 W C 0.975 177.532 176.519 0.063 0.000 0.976 141 W CA -0.173 57.096 57.345 -0.126 0.000 2.086 141 W CB 0.881 30.064 29.460 -0.461 0.000 1.125 141 W HN 0.801 nan 8.180 nan 0.000 0.721 142 G N 1.108 110.065 108.800 0.263 0.000 2.621 142 G HA2 -0.035 3.925 3.960 0.000 0.000 0.271 142 G HA3 -0.035 3.925 3.960 0.000 0.000 0.271 142 G C 0.019 174.884 174.900 -0.059 0.000 1.236 142 G CA -0.452 44.802 45.100 0.255 0.000 0.958 142 G HN -0.042 nan 8.290 nan 0.000 0.512 143 N N -0.744 117.734 118.700 -0.370 0.000 2.356 143 N HA -0.022 4.718 4.740 0.000 0.000 0.252 143 N C 1.521 176.880 175.510 -0.252 0.000 1.241 143 N CA 0.814 53.489 53.050 -0.624 0.000 0.861 143 N CB 0.903 39.088 38.487 -0.503 0.000 1.075 143 N HN 0.476 nan 8.380 nan 0.000 0.461 144 T N -0.555 113.870 114.554 -0.216 0.000 3.069 144 T HA 0.235 4.585 4.350 0.000 0.000 0.252 144 T C 0.270 174.925 174.700 -0.076 0.000 1.053 144 T CA 0.158 62.195 62.100 -0.105 0.000 0.964 144 T CB 0.077 68.902 68.868 -0.072 0.000 1.005 144 T HN 0.348 nan 8.240 nan 0.000 0.532 145 K N 0.813 121.159 120.400 -0.090 0.000 2.259 145 K HA 0.563 4.883 4.320 0.000 0.000 0.252 145 K C 0.406 176.985 176.600 -0.034 0.000 0.936 145 K CA -0.622 55.635 56.287 -0.051 0.000 0.810 145 K CB 1.956 34.430 32.500 -0.043 0.000 1.143 145 K HN -0.103 nan 8.250 nan 0.000 0.427 146 S N 0.350 116.041 115.700 -0.014 0.000 2.406 146 S HA -0.082 4.388 4.470 0.000 0.000 0.228 146 S C 0.523 175.126 174.600 0.005 0.000 1.020 146 S CA 0.539 58.739 58.200 0.000 0.000 0.965 146 S CB -0.005 63.198 63.200 0.005 0.000 0.798 146 S HN 0.735 nan 8.310 nan 0.000 0.488 147 S N -0.906 114.795 115.700 0.001 0.000 2.689 147 S HA 0.719 5.189 4.470 0.000 0.000 0.274 147 S C -0.020 174.582 174.600 0.004 0.000 1.176 147 S CA -0.156 58.048 58.200 0.008 0.000 1.014 147 S CB 1.577 64.784 63.200 0.011 0.000 1.071 147 S HN 0.407 nan 8.310 nan 0.000 0.478 148 G N 1.204 110.009 108.800 0.008 0.000 4.455 148 G HA2 0.328 4.288 3.960 0.000 0.000 0.182 148 G HA3 0.328 4.288 3.960 0.000 0.000 0.182 148 G C -0.050 174.862 174.900 0.020 0.000 1.631 148 G CA 0.382 45.488 45.100 0.010 0.000 0.878 148 G HN 1.869 nan 8.290 nan 0.000 0.295 149 T N -0.319 114.236 114.554 0.003 0.000 2.528 149 T HA 0.281 4.631 4.350 0.000 0.000 0.521 149 T C -0.697 174.018 174.700 0.025 0.000 0.835 149 T CA 0.748 62.863 62.100 0.025 0.000 2.751 149 T CB -1.370 67.564 68.868 0.109 0.000 1.794 149 T HN 1.671 nan 8.240 nan 0.000 0.597 150 S N 2.545 118.194 115.700 -0.086 0.000 2.680 150 S HA 0.605 5.075 4.470 0.000 0.000 0.262 150 S C -1.205 173.309 174.600 -0.143 0.000 1.138 150 S CA -0.724 57.460 58.200 -0.027 0.000 1.072 150 S CB 0.590 63.778 63.200 -0.020 0.000 1.097 150 S HN 0.476 nan 8.310 nan 0.000 0.468 151 Y N 4.920 125.254 120.300 0.057 0.000 2.326 151 Y HA 0.483 5.033 4.550 0.000 0.000 0.337 151 Y C -1.577 174.367 175.900 0.074 0.000 1.023 151 Y CA -1.628 56.518 58.100 0.077 0.000 1.143 151 Y CB 0.941 39.454 38.460 0.089 0.000 1.183 151 Y HN 0.476 nan 8.280 nan 0.000 0.485 152 P HA 0.121 nan 4.420 nan 0.000 0.277 152 P C -0.418 177.006 177.300 0.206 0.000 1.240 152 P CA -0.234 62.958 63.100 0.154 0.000 0.798 152 P CB 1.802 33.565 31.700 0.104 0.000 0.979 153 D N 0.082 120.573 120.400 0.152 0.000 2.120 153 D HA -0.037 4.603 4.640 0.000 0.000 0.202 153 D C 0.854 177.291 176.300 0.227 0.000 0.972 153 D CA 1.173 55.255 54.000 0.136 0.000 0.837 153 D CB -0.248 40.605 40.800 0.088 0.000 0.989 153 D HN 0.295 nan 8.370 nan 0.000 0.469 154 V N -0.356 119.683 119.914 0.208 0.000 2.837 154 V HA 0.367 4.487 4.120 0.000 0.000 0.310 154 V C 0.215 176.381 176.094 0.119 0.000 1.059 154 V CA -1.310 61.122 62.300 0.220 0.000 1.004 154 V CB 1.418 33.301 31.823 0.101 0.000 1.045 154 V HN -0.078 nan 8.190 nan 0.000 0.465 155 L N 3.304 124.493 121.223 -0.056 0.000 2.499 155 L HA 0.367 4.707 4.340 0.000 0.000 0.273 155 L C 0.175 176.800 176.870 -0.408 0.000 1.195 155 L CA 0.654 55.124 54.840 -0.618 0.000 0.882 155 L CB -0.117 41.532 42.059 -0.683 0.000 1.133 155 L HN 0.745 nan 8.230 nan 0.000 0.483 156 K N 4.205 124.334 120.400 -0.451 0.000 2.156 156 K HA 0.532 4.852 4.320 0.000 0.000 0.254 156 K C -0.911 175.433 176.600 -0.426 0.000 0.950 156 K CA -0.387 55.687 56.287 -0.355 0.000 0.849 156 K CB 1.573 33.931 32.500 -0.236 0.000 1.100 156 K HN 0.600 nan 8.250 nan 0.000 0.434 157 c N 1.525 119.767 118.600 -0.596 0.000 2.779 157 c HA 0.729 5.300 4.570 0.000 0.000 0.314 157 c C -0.975 172.763 174.090 -0.586 0.000 1.231 157 c CA -0.762 55.183 56.329 -0.640 0.000 1.652 157 c CB 1.464 43.459 42.510 -0.859 0.000 2.198 157 c HN 0.775 nan 8.230 nan 0.000 0.483 158 L N 2.174 123.262 121.223 -0.224 0.000 2.526 158 L HA 0.495 4.835 4.340 0.000 0.000 0.263 158 L C -1.180 175.761 176.870 0.120 0.000 0.943 158 L CA -0.208 54.646 54.840 0.024 0.000 0.859 158 L CB 1.307 43.392 42.059 0.044 0.000 1.313 158 L HN 0.630 nan 8.230 nan 0.000 0.406 159 K N 3.885 124.418 120.400 0.222 0.000 2.211 159 K HA 0.874 5.194 4.320 0.000 0.000 0.275 159 K C -0.964 175.759 176.600 0.205 0.000 1.024 159 K CA -0.394 56.000 56.287 0.179 0.000 0.887 159 K CB 1.653 34.260 32.500 0.180 0.000 1.084 159 K HN 0.727 nan 8.250 nan 0.000 0.463 160 A N 4.439 127.312 122.820 0.089 0.000 2.520 160 A HA 0.598 4.918 4.320 0.000 0.000 0.298 160 A C -2.808 174.708 177.584 -0.113 0.000 1.051 160 A CA -1.476 50.543 52.037 -0.030 0.000 0.690 160 A CB 1.612 20.607 19.000 -0.009 0.000 1.281 160 A HN 0.431 nan 8.150 nan 0.000 0.402 161 P HA 0.519 nan 4.420 nan 0.000 0.282 161 P C -0.640 176.590 177.300 -0.118 0.000 1.259 161 P CA -0.382 62.630 63.100 -0.145 0.000 0.826 161 P CB 0.999 32.606 31.700 -0.156 0.000 1.064 162 I N 1.672 122.185 120.570 -0.096 0.000 2.441 162 I HA 0.149 4.319 4.170 0.000 0.000 0.287 162 I C 0.847 176.940 176.117 -0.039 0.000 1.049 162 I CA -0.485 60.778 61.300 -0.061 0.000 1.381 162 I CB 0.249 38.122 38.000 -0.213 0.000 1.409 162 I HN 0.118 nan 8.210 nan 0.000 0.523 163 L N 5.096 126.337 121.223 0.030 0.000 2.421 163 L HA 0.310 4.650 4.340 0.000 0.000 0.263 163 L C 0.719 177.606 176.870 0.029 0.000 1.122 163 L CA -0.579 54.272 54.840 0.018 0.000 0.804 163 L CB 1.204 43.286 42.059 0.038 0.000 1.150 163 L HN 0.670 nan 8.230 nan 0.000 0.457 164 S N -0.875 114.834 115.700 0.014 0.000 2.579 164 S HA 0.031 4.501 4.470 0.000 0.000 0.275 164 S C 0.514 175.140 174.600 0.042 0.000 1.345 164 S CA -0.731 57.479 58.200 0.016 0.000 1.031 164 S CB 0.947 64.151 63.200 0.007 0.000 0.892 164 S HN 0.574 nan 8.310 nan 0.000 0.529 165 D N 1.828 122.255 120.400 0.045 0.000 2.144 165 D HA -0.117 4.523 4.640 0.000 0.000 0.199 165 D C 2.285 178.619 176.300 0.057 0.000 0.984 165 D CA 1.812 55.850 54.000 0.064 0.000 0.834 165 D CB -0.600 40.234 40.800 0.058 0.000 0.955 165 D HN 0.763 nan 8.370 nan 0.000 0.465 166 S N 0.232 115.955 115.700 0.038 0.000 2.368 166 S HA -0.120 4.350 4.470 0.000 0.000 0.225 166 S C 2.191 176.810 174.600 0.032 0.000 1.030 166 S CA 1.237 59.456 58.200 0.033 0.000 0.999 166 S CB -0.393 62.820 63.200 0.021 0.000 0.844 166 S HN 0.049 nan 8.310 nan 0.000 0.459 167 S N 0.757 116.474 115.700 0.028 0.000 2.368 167 S HA -0.109 4.361 4.470 0.000 0.000 0.225 167 S C 2.155 176.773 174.600 0.031 0.000 1.030 167 S CA 1.002 59.214 58.200 0.020 0.000 0.999 167 S CB -0.972 62.237 63.200 0.014 0.000 0.844 167 S HN 0.752 nan 8.310 nan 0.000 0.459 168 c N 2.179 120.817 118.600 0.064 0.000 2.453 168 c HA -0.005 4.565 4.570 0.000 0.000 0.277 168 c C 2.489 176.658 174.090 0.131 0.000 1.262 168 c CA 0.861 57.255 56.329 0.109 0.000 1.718 168 c CB -1.056 41.530 42.510 0.128 0.000 2.031 168 c HN 0.529 nan 8.230 nan 0.000 0.480 169 K N 0.987 121.449 120.400 0.103 0.000 2.148 169 K HA -0.090 4.230 4.320 0.000 0.000 0.204 169 K C 2.151 178.799 176.600 0.079 0.000 1.050 169 K CA 1.782 58.134 56.287 0.107 0.000 0.942 169 K CB -0.179 32.371 32.500 0.083 0.000 0.724 169 K HN 0.707 nan 8.250 nan 0.000 0.446 170 S N 0.681 116.405 115.700 0.040 0.000 2.428 170 S HA -0.003 4.467 4.470 0.000 0.000 0.230 170 S C 2.196 176.775 174.600 -0.034 0.000 1.014 170 S CA 0.678 58.884 58.200 0.010 0.000 0.957 170 S CB -0.018 63.183 63.200 0.000 0.000 0.784 170 S HN 0.275 nan 8.310 nan 0.000 0.499 171 A N 0.366 123.138 122.820 -0.080 0.000 1.930 171 A HA 0.237 4.557 4.320 0.000 0.000 0.215 171 A C 0.525 177.861 177.584 -0.412 0.000 1.176 171 A CA 0.538 52.407 52.037 -0.280 0.000 0.632 171 A CB -0.416 18.359 19.000 -0.375 0.000 0.819 171 A HN 0.583 nan 8.150 nan 0.000 0.445 172 Y N -0.509 119.820 120.300 0.047 0.000 2.562 172 Y HA 0.344 4.894 4.550 0.000 0.000 0.363 172 Y C -2.710 173.250 175.900 0.100 0.000 0.991 172 Y CA -3.380 54.780 58.100 0.099 0.000 1.121 172 Y CB 0.115 38.660 38.460 0.142 0.000 1.159 172 Y HN 0.101 nan 8.280 nan 0.000 0.651 173 P HA 0.017 nan 4.420 nan 0.000 0.258 173 P C 1.003 178.376 177.300 0.123 0.000 1.172 173 P CA 1.682 64.852 63.100 0.117 0.000 0.762 173 P CB 0.464 32.208 31.700 0.073 0.000 0.764 174 G N 3.324 112.187 108.800 0.105 0.000 2.166 174 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 174 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 174 G C 0.679 175.635 174.900 0.092 0.000 0.986 174 G CA 0.196 45.345 45.100 0.082 0.000 0.683 174 G HN 0.596 nan 8.290 nan 0.000 0.527 175 Q N -1.044 118.850 119.800 0.157 0.000 2.214 175 Q HA 0.335 4.675 4.340 0.000 0.000 0.229 175 Q C 0.562 176.700 176.000 0.230 0.000 0.835 175 Q CA -0.170 55.735 55.803 0.170 0.000 0.953 175 Q CB 1.080 29.978 28.738 0.266 0.000 1.131 175 Q HN 0.500 nan 8.270 nan 0.000 0.501 176 I N 2.278 122.971 120.570 0.205 0.000 2.336 176 I HA 0.193 4.363 4.170 0.000 0.000 0.292 176 I C 0.825 177.018 176.117 0.127 0.000 0.991 176 I CA -0.026 61.384 61.300 0.184 0.000 1.227 176 I CB 1.094 39.192 38.000 0.164 0.000 1.366 176 I HN 0.027 nan 8.210 nan 0.000 0.466 177 T N 1.117 115.744 114.554 0.122 0.000 2.922 177 T HA 0.297 4.647 4.350 0.000 0.000 0.281 177 T C 1.122 175.876 174.700 0.090 0.000 1.005 177 T CA -0.260 61.892 62.100 0.088 0.000 0.982 177 T CB 1.307 70.219 68.868 0.074 0.000 1.158 177 T HN 0.554 nan 8.240 nan 0.000 0.566 178 S N 0.118 115.857 115.700 0.065 0.000 2.555 178 S HA -0.028 4.442 4.470 0.000 0.000 0.230 178 S C 0.956 175.601 174.600 0.075 0.000 0.978 178 S CA 0.046 58.282 58.200 0.060 0.000 0.934 178 S CB -0.593 62.623 63.200 0.026 0.000 0.766 178 S HN 0.707 nan 8.310 nan 0.000 0.533 179 N N 0.854 119.612 118.700 0.095 0.000 2.251 179 N HA 0.378 5.118 4.740 0.000 0.000 0.217 179 N C -0.425 175.206 175.510 0.201 0.000 1.124 179 N CA 0.237 53.376 53.050 0.148 0.000 0.843 179 N CB 0.278 38.868 38.487 0.172 0.000 1.024 179 N HN 0.506 nan 8.380 nan 0.000 0.501 180 M N 0.263 119.968 119.600 0.174 0.000 2.593 180 M HA 0.487 4.967 4.480 0.000 0.000 0.290 180 M C -1.405 175.011 176.300 0.193 0.000 1.244 180 M CA -1.039 54.334 55.300 0.122 0.000 0.857 180 M CB 2.654 35.310 32.600 0.093 0.000 1.738 180 M HN -0.036 nan 8.290 nan 0.000 0.461 181 F N -0.995 119.006 119.950 0.085 0.000 2.631 181 F HA 0.804 5.331 4.527 0.000 0.000 0.308 181 F C -1.563 174.296 175.800 0.099 0.000 1.097 181 F CA -1.305 56.741 58.000 0.076 0.000 0.952 181 F CB 0.712 39.753 39.000 0.068 0.000 1.307 181 F HN 0.503 nan 8.300 nan 0.000 0.450 182 c N 2.397 121.174 118.600 0.295 0.000 2.370 182 c HA 0.921 5.491 4.570 0.000 0.000 0.354 182 c C 0.155 174.460 174.090 0.359 0.000 1.218 182 c CA -0.014 56.441 56.329 0.211 0.000 2.154 182 c CB 0.497 43.094 42.510 0.144 0.000 2.391 182 c HN 1.062 nan 8.230 nan 0.000 0.540 183 A N 2.455 125.473 122.820 0.330 0.000 2.530 183 A HA 0.617 4.937 4.320 0.000 0.000 0.279 183 A C -1.366 176.296 177.584 0.130 0.000 1.109 183 A CA -0.388 51.766 52.037 0.195 0.000 0.763 183 A CB 0.228 19.276 19.000 0.080 0.000 1.257 183 A HN 0.775 nan 8.150 nan 0.000 0.424 184 Y N 2.627 122.959 120.300 0.054 0.000 2.359 184 Y HA 0.242 4.792 4.550 0.000 0.000 0.334 184 Y C 1.397 177.311 175.900 0.024 0.000 1.058 184 Y CA -0.291 57.830 58.100 0.035 0.000 1.244 184 Y CB 0.880 39.358 38.460 0.029 0.000 1.187 184 Y HN 0.648 nan 8.280 nan 0.000 0.510 185 L N 1.686 122.972 121.223 0.106 0.000 2.275 185 L HA -0.121 4.219 4.340 0.000 0.000 0.215 185 L C 1.432 178.340 176.870 0.063 0.000 1.119 185 L CA 0.976 55.850 54.840 0.057 0.000 0.790 185 L CB -0.039 42.035 42.059 0.024 0.000 0.919 185 L HN 0.675 nan 8.230 nan 0.000 0.443 186 E N 0.381 120.640 120.200 0.099 0.000 2.489 186 E HA 0.147 4.497 4.350 0.000 0.000 0.193 186 E C 0.856 177.491 176.600 0.060 0.000 1.057 186 E CA 0.502 56.941 56.400 0.065 0.000 0.866 186 E CB 0.163 29.898 29.700 0.059 0.000 0.916 186 E HN 0.354 nan 8.360 nan 0.000 0.500 187 G N 2.505 111.362 108.800 0.095 0.000 3.295 187 G HA2 -0.269 3.691 3.960 0.000 0.000 0.686 187 G HA3 -0.269 3.691 3.960 0.000 0.000 0.686 187 G C -0.661 174.263 174.900 0.040 0.000 0.958 187 G CA -0.139 45.006 45.100 0.075 0.000 0.787 187 G HN 0.150 nan 8.290 nan 0.000 0.523 188 K N 0.654 121.035 120.400 -0.032 0.000 6.613 188 K HA -0.028 4.292 4.320 0.000 0.000 0.610 188 K C -0.065 176.623 176.600 0.147 0.000 2.531 188 K CA 1.784 58.073 56.287 0.004 0.000 1.926 188 K CB 0.046 32.458 32.500 -0.147 0.000 1.900 188 K HN 1.100 nan 8.250 nan 0.000 0.273 189 D N -0.476 119.999 120.400 0.124 0.000 2.807 189 D HA 0.181 4.821 4.640 0.000 0.000 0.279 189 D C -1.023 175.344 176.300 0.112 0.000 1.247 189 D CA 0.141 54.230 54.000 0.148 0.000 0.749 189 D CB 0.993 41.864 40.800 0.118 0.000 1.264 189 D HN 0.376 nan 8.370 nan 0.000 0.421 190 S N -0.295 115.488 115.700 0.139 0.000 2.655 190 S HA 0.761 5.231 4.470 0.000 0.000 0.265 190 S C 0.200 174.843 174.600 0.071 0.000 1.240 190 S CA -0.393 57.875 58.200 0.114 0.000 0.986 190 S CB 1.420 64.729 63.200 0.182 0.000 0.985 190 S HN 0.772 nan 8.310 nan 0.000 0.562 191 c N -0.750 117.891 118.600 0.068 0.000 3.272 191 c HA 0.490 5.060 4.570 0.000 0.000 0.363 191 c C -1.436 172.715 174.090 0.102 0.000 1.514 191 c CA -0.520 55.845 56.329 0.060 0.000 1.185 191 c CB 0.669 43.191 42.510 0.020 0.000 1.716 191 c HN 0.987 nan 8.230 nan 0.000 0.440 192 Q N 0.792 120.661 119.800 0.115 0.000 2.262 192 Q HA 0.403 4.743 4.340 0.000 0.000 0.298 192 Q C 0.958 177.140 176.000 0.302 0.000 1.083 192 Q CA 2.216 58.137 55.803 0.197 0.000 0.962 192 Q CB 0.068 28.930 28.738 0.207 0.000 1.104 192 Q HN 1.556 nan 8.270 nan 0.000 0.376 193 G N 2.783 111.784 108.800 0.335 0.000 2.218 193 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 193 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 193 G C 0.456 175.600 174.900 0.406 0.000 0.994 193 G CA 0.087 45.454 45.100 0.445 0.000 0.637 193 G HN 0.611 nan 8.290 nan 0.000 0.505 194 D N 0.973 121.537 120.400 0.273 0.000 2.346 194 D HA 0.196 4.836 4.640 0.000 0.000 0.206 194 D C 1.358 177.766 176.300 0.180 0.000 1.001 194 D CA 0.652 54.782 54.000 0.218 0.000 0.871 194 D CB 0.143 41.034 40.800 0.152 0.000 0.943 194 D HN 0.332 nan 8.370 nan 0.000 0.518 195 S N -0.296 115.512 115.700 0.179 0.000 2.599 195 S HA 0.223 4.693 4.470 0.000 0.000 0.303 195 S C 1.591 176.213 174.600 0.037 0.000 1.267 195 S CA 0.973 59.264 58.200 0.151 0.000 1.055 195 S CB 0.681 64.046 63.200 0.275 0.000 0.790 195 S HN 0.499 nan 8.310 nan 0.000 0.500 196 G N 2.211 111.012 108.800 0.002 0.000 2.267 196 G HA2 -0.211 3.749 3.960 0.000 0.000 0.257 196 G HA3 -0.211 3.749 3.960 0.000 0.000 0.257 196 G C 0.463 175.390 174.900 0.046 0.000 0.998 196 G CA 0.080 45.160 45.100 -0.033 0.000 0.620 196 G HN 1.165 nan 8.290 nan 0.000 0.529 197 G N 1.010 109.866 108.800 0.093 0.000 2.667 197 G HA2 0.550 4.510 3.960 0.000 0.000 0.250 197 G HA3 0.550 4.510 3.960 0.000 0.000 0.250 197 G C -1.704 173.274 174.900 0.130 0.000 1.212 197 G CA -0.078 45.093 45.100 0.119 0.000 0.874 197 G HN 0.393 nan 8.290 nan 0.000 0.561 198 P HA 0.315 nan 4.420 nan 0.000 0.282 198 P C -0.842 176.509 177.300 0.086 0.000 1.249 198 P CA -0.388 62.791 63.100 0.131 0.000 0.806 198 P CB 1.875 33.713 31.700 0.230 0.000 0.984 199 V N 3.480 123.419 119.914 0.042 0.000 2.398 199 V HA 0.175 4.295 4.120 0.000 0.000 0.282 199 V C 0.111 176.200 176.094 -0.008 0.000 1.014 199 V CA -0.625 61.662 62.300 -0.022 0.000 0.838 199 V CB 1.797 33.562 31.823 -0.096 0.000 1.018 199 V HN 0.270 nan 8.190 nan 0.000 0.432 200 V N 3.920 123.823 119.914 -0.019 0.000 2.398 200 V HA 0.463 4.583 4.120 0.000 0.000 0.286 200 V C -0.143 175.926 176.094 -0.041 0.000 1.026 200 V CA -0.354 61.910 62.300 -0.060 0.000 0.868 200 V CB 1.673 33.434 31.823 -0.104 0.000 0.982 200 V HN 0.939 nan 8.190 nan 0.000 0.443 201 c N 2.844 121.409 118.600 -0.057 0.000 2.346 201 c HA 0.529 5.099 4.570 0.000 0.000 0.326 201 c C 0.983 175.044 174.090 -0.049 0.000 1.224 201 c CA -0.748 55.548 56.329 -0.055 0.000 1.408 201 c CB 0.274 42.733 42.510 -0.085 0.000 2.089 201 c HN 1.028 nan 8.230 nan 0.000 0.456 202 S N 1.505 117.187 115.700 -0.031 0.000 3.581 202 S HA -0.131 4.340 4.470 0.000 0.000 0.354 202 S C 1.239 175.823 174.600 -0.027 0.000 1.059 202 S CA 1.712 59.897 58.200 -0.025 0.000 1.060 202 S CB -1.443 61.739 63.200 -0.031 0.000 0.908 202 S HN 2.350 nan 8.310 nan 0.000 0.475 203 G N -0.944 107.838 108.800 -0.030 0.000 2.179 203 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 203 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 203 G C -0.013 174.840 174.900 -0.078 0.000 0.977 203 G CA 0.804 45.879 45.100 -0.041 0.000 0.641 203 G HN 0.569 nan 8.290 nan 0.000 0.533 210 Q N 2.670 122.486 119.800 0.027 0.000 2.378 210 Q HA 0.526 4.866 4.340 0.000 0.000 0.229 210 Q C 0.522 176.695 176.000 0.288 0.000 0.882 210 Q CA 0.761 56.612 55.803 0.079 0.000 0.936 210 Q CB 2.067 30.777 28.738 -0.047 0.000 1.092 210 Q HN 0.789 nan 8.270 nan 0.000 0.535 211 G N 0.227 109.190 108.800 0.272 0.000 2.695 211 G HA2 0.689 4.649 3.960 0.000 0.000 0.290 211 G HA3 0.689 4.649 3.960 0.000 0.000 0.290 211 G C -1.443 173.558 174.900 0.169 0.000 1.410 211 G CA -0.546 44.739 45.100 0.309 0.000 0.844 211 G HN 0.012 nan 8.290 nan 0.000 0.478 212 I N 0.609 121.279 120.570 0.168 0.000 2.499 212 I HA 0.251 4.421 4.170 0.000 0.000 0.288 212 I C -0.067 176.182 176.117 0.220 0.000 1.048 212 I CA -1.044 60.348 61.300 0.152 0.000 1.062 212 I CB 2.427 40.476 38.000 0.081 0.000 1.238 212 I HN 0.177 nan 8.210 nan 0.000 0.426 213 V N 5.088 125.154 119.914 0.254 0.000 2.509 213 V HA -0.027 4.093 4.120 0.000 0.000 0.297 213 V C 0.830 176.961 176.094 0.061 0.000 1.014 213 V CA 0.756 63.162 62.300 0.176 0.000 1.127 213 V CB 0.745 32.682 31.823 0.191 0.000 0.925 213 V HN 0.971 nan 8.190 nan 0.000 0.480 214 S N 4.999 120.641 115.700 -0.098 0.000 3.142 214 S HA 0.359 4.829 4.470 0.000 0.000 0.223 214 S C 0.009 174.727 174.600 0.197 0.000 0.939 214 S CA 0.075 58.362 58.200 0.146 0.000 0.826 214 S CB 0.516 63.807 63.200 0.152 0.000 0.823 214 S HN 0.888 nan 8.310 nan 0.000 0.612 215 W N -0.147 121.001 121.300 -0.254 0.000 2.923 215 W HA 0.643 5.303 4.660 0.000 0.000 0.373 215 W C -0.577 175.774 176.519 -0.281 0.000 1.205 215 W CA -0.495 56.707 57.345 -0.239 0.000 1.180 215 W CB 0.336 29.652 29.460 -0.240 0.000 1.477 215 W HN 0.600 nan 8.180 nan 0.000 0.581 216 G N 0.251 109.080 108.800 0.048 0.000 2.489 216 G HA2 0.413 4.373 3.960 0.000 0.000 0.291 216 G HA3 0.413 4.373 3.960 0.000 0.000 0.291 216 G C -2.008 173.019 174.900 0.212 0.000 1.487 216 G CA -0.339 44.703 45.100 -0.096 0.000 0.795 216 G HN 0.631 nan 8.290 nan 0.000 0.513 220 c N 0.950 119.585 118.600 0.057 0.000 3.370 220 c HA 0.786 5.356 4.570 0.000 0.000 0.190 220 c C -0.560 173.557 174.090 0.045 0.000 1.647 220 c CA -0.593 55.766 56.329 0.049 0.000 1.277 220 c CB -0.745 41.786 42.510 0.035 0.000 2.037 220 c HN 0.610 nan 8.230 nan 0.000 0.537 221 Q N 0.396 120.224 119.800 0.046 0.000 2.896 221 Q HA 0.112 4.452 4.340 0.000 0.000 0.241 221 Q C -1.036 174.978 176.000 0.022 0.000 0.999 221 Q CA -0.370 55.452 55.803 0.031 0.000 0.912 221 Q CB 0.853 29.610 28.738 0.031 0.000 2.012 221 Q HN 0.617 nan 8.270 nan 0.000 0.489 222 K N 1.494 121.901 120.400 0.012 0.000 2.484 222 K HA 0.034 4.354 4.320 0.000 0.000 0.280 222 K C 0.254 176.838 176.600 -0.026 0.000 1.013 222 K CA 0.718 57.007 56.287 0.005 0.000 1.029 222 K CB 0.091 32.593 32.500 0.003 0.000 0.902 222 K HN 0.654 nan 8.250 nan 0.000 0.481 223 N N 2.233 120.912 118.700 -0.036 0.000 2.741 223 N HA -0.147 4.593 4.740 0.000 0.000 0.250 223 N C -1.466 173.925 175.510 -0.198 0.000 1.115 223 N CA 1.078 54.071 53.050 -0.094 0.000 0.724 223 N CB -0.278 38.154 38.487 -0.092 0.000 1.090 223 N HN 0.538 nan 8.380 nan 0.000 0.558 224 K N -0.368 119.951 120.400 -0.134 0.000 3.146 224 K HA 0.293 4.613 4.320 0.000 0.000 0.168 224 K C -2.626 173.999 176.600 0.042 0.000 1.075 224 K CA -1.145 55.048 56.287 -0.156 0.000 0.843 224 K CB 1.412 33.891 32.500 -0.036 0.000 1.002 224 K HN 0.231 nan 8.250 nan 0.000 0.597 225 P HA 0.064 nan 4.420 nan 0.000 0.274 225 P C 0.432 177.782 177.300 0.083 0.000 1.256 225 P CA -0.134 63.028 63.100 0.104 0.000 0.795 225 P CB 0.838 32.593 31.700 0.092 0.000 1.038 226 G N -0.391 108.424 108.800 0.026 0.000 2.483 226 G HA2 0.419 4.379 3.960 0.000 0.000 0.248 226 G HA3 0.419 4.379 3.960 0.000 0.000 0.248 226 G C -0.593 173.977 174.900 -0.551 0.000 1.248 226 G CA -0.386 44.550 45.100 -0.274 0.000 0.838 226 G HN 0.332 nan 8.290 nan 0.000 0.566 227 V N 1.927 121.198 119.914 -1.072 0.000 2.459 227 V HA 0.476 4.596 4.120 0.000 0.000 0.295 227 V C -0.956 174.423 176.094 -1.192 0.000 1.029 227 V CA -0.615 61.032 62.300 -1.089 0.000 0.874 227 V CB 0.899 31.701 31.823 -1.701 0.000 0.985 227 V HN 0.636 nan 8.190 nan 0.000 0.438 228 Y N 0.695 120.599 120.300 -0.661 0.000 2.499 228 Y HA 0.495 5.045 4.550 0.000 0.000 0.347 228 Y C 0.764 176.341 175.900 -0.537 0.000 0.987 228 Y CA -0.945 56.772 58.100 -0.638 0.000 1.044 228 Y CB 1.777 39.669 38.460 -0.947 0.000 1.245 228 Y HN 0.534 nan 8.280 nan 0.000 0.461 229 T N 2.515 117.019 114.554 -0.083 0.000 2.888 229 T HA 0.049 4.399 4.350 0.000 0.000 0.301 229 T C 0.048 174.854 174.700 0.176 0.000 1.001 229 T CA -0.480 61.650 62.100 0.051 0.000 1.147 229 T CB 0.169 69.058 68.868 0.035 0.000 0.931 229 T HN 0.394 nan 8.240 nan 0.000 0.541 230 K N 3.942 124.546 120.400 0.340 0.000 2.171 230 K HA 0.186 4.506 4.320 0.000 0.000 0.274 230 K C 1.013 177.881 176.600 0.447 0.000 1.110 230 K CA -0.327 56.261 56.287 0.502 0.000 0.952 230 K CB -0.065 32.691 32.500 0.427 0.000 1.309 230 K HN 0.393 nan 8.250 nan 0.000 0.414 231 V N 3.475 123.622 119.914 0.389 0.000 2.469 231 V HA -0.344 3.776 4.120 0.000 0.000 0.251 231 V C 2.313 178.588 176.094 0.301 0.000 1.064 231 V CA 1.915 64.427 62.300 0.353 0.000 1.066 231 V CB -0.992 30.964 31.823 0.222 0.000 0.667 231 V HN 1.004 nan 8.190 nan 0.000 0.461 232 c N -0.193 118.520 118.600 0.187 0.000 2.422 232 c HA -0.102 4.468 4.570 0.000 0.000 0.286 232 c C 2.034 176.154 174.090 0.051 0.000 1.412 232 c CA 0.908 57.294 56.329 0.095 0.000 1.786 232 c CB -2.222 40.310 42.510 0.037 0.000 1.835 232 c HN 0.652 nan 8.230 nan 0.000 0.533 233 N N -1.107 117.596 118.700 0.005 0.000 2.467 233 N HA 0.075 4.815 4.740 0.000 0.000 0.184 233 N C 0.278 175.532 175.510 -0.427 0.000 1.106 233 N CA 0.746 53.640 53.050 -0.260 0.000 0.892 233 N CB -0.024 38.177 38.487 -0.477 0.000 0.969 233 N HN 0.710 nan 8.380 nan 0.000 0.454 234 Y N -1.195 119.177 120.300 0.120 0.000 2.588 234 Y HA 0.220 4.770 4.550 0.000 0.000 0.247 234 Y C 1.630 177.674 175.900 0.239 0.000 1.157 234 Y CA -0.331 57.902 58.100 0.221 0.000 1.215 234 Y CB 0.296 38.920 38.460 0.273 0.000 1.245 234 Y HN -0.150 nan 8.280 nan 0.000 0.534 235 V N -0.626 119.429 119.914 0.236 0.000 2.332 235 V HA -0.314 3.806 4.120 0.000 0.000 0.248 235 V C 2.100 178.259 176.094 0.107 0.000 1.055 235 V CA 2.509 64.894 62.300 0.141 0.000 1.038 235 V CB -0.655 31.213 31.823 0.076 0.000 0.651 235 V HN 0.379 nan 8.190 nan 0.000 0.450 236 S N -1.472 114.301 115.700 0.121 0.000 2.368 236 S HA -0.247 4.223 4.470 0.000 0.000 0.225 236 S C 1.503 176.182 174.600 0.131 0.000 1.030 236 S CA 1.771 60.028 58.200 0.094 0.000 0.999 236 S CB -0.471 62.785 63.200 0.092 0.000 0.844 236 S HN 0.798 nan 8.310 nan 0.000 0.459 237 W N 2.369 123.713 121.300 0.073 0.000 2.358 237 W HA -0.039 4.621 4.660 0.000 0.000 0.303 237 W C 1.659 178.196 176.519 0.031 0.000 1.208 237 W CA 0.869 58.267 57.345 0.090 0.000 1.274 237 W CB -0.557 29.044 29.460 0.235 0.000 1.138 237 W HN 0.187 nan 8.180 nan 0.000 0.515 238 I N 0.865 121.360 120.570 -0.125 0.000 2.127 238 I HA -0.371 3.799 4.170 0.000 0.000 0.241 238 I C 2.493 178.343 176.117 -0.445 0.000 1.075 238 I CA 1.888 62.941 61.300 -0.412 0.000 1.334 238 I CB -0.652 37.274 38.000 -0.124 0.000 1.040 238 I HN -0.065 nan 8.210 nan 0.000 0.405 239 K N 0.077 120.326 120.400 -0.251 0.000 2.026 239 K HA -0.272 4.048 4.320 0.000 0.000 0.208 239 K C 2.173 178.613 176.600 -0.265 0.000 1.048 239 K CA 1.587 57.732 56.287 -0.236 0.000 0.929 239 K CB -0.254 32.171 32.500 -0.124 0.000 0.713 239 K HN 0.141 nan 8.250 nan 0.000 0.439 240 Q N 0.868 120.536 119.800 -0.219 0.000 2.061 240 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 240 Q C 1.836 177.668 176.000 -0.279 0.000 0.984 240 Q CA 2.205 57.897 55.803 -0.186 0.000 0.846 240 Q CB -0.519 28.163 28.738 -0.094 0.000 0.902 240 Q HN 0.228 nan 8.270 nan 0.000 0.421 241 T N 0.739 115.010 114.554 -0.471 0.000 2.746 241 T HA -0.094 4.256 4.350 0.000 0.000 0.267 241 T C 1.758 176.115 174.700 -0.573 0.000 1.039 241 T CA 1.460 63.237 62.100 -0.539 0.000 1.142 241 T CB -0.236 68.103 68.868 -0.883 0.000 0.866 241 T HN 0.275 nan 8.240 nan 0.000 0.444 242 I N 1.266 121.382 120.570 -0.757 0.000 2.252 242 I HA -0.118 4.052 4.170 0.000 0.000 0.245 242 I C 2.792 178.695 176.117 -0.357 0.000 1.102 242 I CA 1.021 61.782 61.300 -0.898 0.000 1.385 242 I CB -0.418 37.015 38.000 -0.945 0.000 1.064 242 I HN 0.178 nan 8.210 nan 0.000 0.414 243 A N 0.184 122.851 122.820 -0.255 0.000 2.209 243 A HA -0.083 4.237 4.320 0.000 0.000 0.212 243 A C 1.871 179.416 177.584 -0.066 0.000 1.158 243 A CA 1.519 53.484 52.037 -0.121 0.000 0.742 243 A CB -0.413 18.524 19.000 -0.105 0.000 0.790 243 A HN 0.519 nan 8.150 nan 0.000 0.472 244 S N -1.603 114.053 115.700 -0.074 0.000 2.846 244 S HA 0.317 4.787 4.470 0.000 0.000 0.249 244 S C 0.058 174.674 174.600 0.027 0.000 1.028 244 S CA -0.743 57.445 58.200 -0.021 0.000 1.043 244 S CB -0.037 63.145 63.200 -0.031 0.000 0.990 244 S HN 0.428 nan 8.310 nan 0.000 0.564 245 N N 0.000 118.748 118.700 0.080 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.169 53.050 0.199 0.000 0.885 245 N CB 0.000 38.674 38.487 0.312 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667