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 2efx_1_F DATA FIRST_RESID 9 DATA SEQUENCE QGILDXXVAX GXXXXSXALC LPGEXTSXXX XGYAXKXXXX XXXGDHLFRI DATA SEQUENCE ASCTKSFIAT GLHLLVQDGT VDLDEPITRW FPDLPKAAQM PVRILLNHRS DATA SEQUENCE GLPDFETSMP MISDKSWTAQ EIVDFSFRHG VQKEPWHGME YSNTGYVLAG DATA SEQUENCE MIIAHETGKP YSDHLRSRIX XPLGXXDXXV GTHETFPIXX XAXGXMHAXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXW DSTXWFPLSG ANAAGDMXST PRDIVKFLNA DATA SEQUENCE LFDGRILDQK RLWEMKDNIK PAFFPGSNTV ANGHGLLLMR YGSSELKGHL DATA SEQUENCE GQIPGHTSIM GRDEETGAAL MLIQXSGAGD FESFYLKGVN EPVDRVXEAI DATA SEQUENCE KNS 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.984 176.000 -0.026 0.000 1.003 9 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 9 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 10 G N 1.639 110.425 108.800 -0.024 0.000 2.476 10 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 10 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 10 G C 1.235 176.117 174.900 -0.029 0.000 1.164 10 G CA 1.443 46.528 45.100 -0.024 0.000 0.768 10 G HN 0.361 nan 8.290 nan 0.000 0.560 11 I N 0.202 120.753 120.570 -0.032 0.000 2.286 11 I HA -0.024 4.146 4.170 0.000 0.000 0.245 11 I C 2.582 178.675 176.117 -0.040 0.000 1.104 11 I CA 0.411 61.689 61.300 -0.036 0.000 1.397 11 I CB -0.222 37.755 38.000 -0.039 0.000 1.072 11 I HN 0.150 nan 8.210 nan 0.000 0.417 12 L N 0.035 121.235 121.223 -0.040 0.000 2.079 12 L HA -0.161 4.179 4.340 0.000 0.000 0.210 12 L C 0.728 177.575 176.870 -0.037 0.000 1.081 12 L CA 1.644 56.459 54.840 -0.040 0.000 0.752 12 L CB -0.077 41.959 42.059 -0.038 0.000 0.896 12 L HN 0.241 nan 8.230 nan 0.000 0.433 27 L N 1.571 122.786 121.223 -0.013 0.000 2.350 27 L HA 0.997 5.337 4.340 0.000 0.000 0.260 27 L C -0.988 175.878 176.870 -0.007 0.000 1.015 27 L CA -0.382 54.449 54.840 -0.015 0.000 0.821 27 L CB 2.152 44.193 42.059 -0.030 0.000 1.370 27 L HN 1.431 nan 8.230 nan 0.000 0.416 28 C N 4.465 123.760 119.300 -0.008 0.000 2.928 28 C HA 0.504 4.964 4.460 0.000 0.000 0.396 28 C C -0.710 174.271 174.990 -0.014 0.000 1.052 28 C CA -0.929 58.086 59.018 -0.005 0.000 1.251 28 C CB -0.317 27.428 27.740 0.009 0.000 1.684 28 C HN 0.838 nan 8.230 nan 0.000 0.501 29 L N 6.913 128.125 121.223 -0.019 0.000 2.452 29 L HA 0.373 4.713 4.340 0.000 0.000 0.267 29 L C -1.473 175.385 176.870 -0.020 0.000 1.188 29 L CA -1.104 53.721 54.840 -0.025 0.000 0.821 29 L CB 0.503 42.548 42.059 -0.024 0.000 1.102 29 L HN 0.505 nan 8.230 nan 0.000 0.470 30 P HA 0.019 nan 4.420 nan 0.000 0.269 30 P C 0.716 178.009 177.300 -0.013 0.000 1.215 30 P CA 0.625 63.712 63.100 -0.021 0.000 0.780 30 P CB 0.908 32.589 31.700 -0.031 0.000 0.898 31 G N 0.770 109.566 108.800 -0.006 0.000 2.396 31 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 31 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 31 G C 0.280 175.180 174.900 -0.000 0.000 1.069 31 G CA 0.708 45.806 45.100 -0.003 0.000 0.633 31 G HN 0.852 nan 8.290 nan 0.000 0.517 41 Y N 0.358 120.684 120.300 0.043 0.000 2.562 41 Y HA 0.777 5.327 4.550 0.000 0.000 0.343 41 Y C 0.918 176.721 175.900 -0.162 0.000 1.025 41 Y CA -0.339 57.751 58.100 -0.017 0.000 1.082 41 Y CB 1.566 40.012 38.460 -0.024 0.000 1.264 41 Y HN 0.882 nan 8.280 nan 0.000 0.478 53 D N -0.932 119.309 120.400 -0.264 0.000 2.449 53 D HA 0.034 4.674 4.640 0.000 0.000 0.255 53 D C 0.258 176.506 176.300 -0.088 0.000 1.121 53 D CA -0.007 53.926 54.000 -0.112 0.000 0.830 53 D CB 0.406 41.201 40.800 -0.008 0.000 1.280 53 D HN 0.623 nan 8.370 nan 0.000 0.522 54 H N 1.064 120.150 119.070 0.026 0.000 2.948 54 H HA 0.142 4.698 4.556 0.000 0.000 0.351 54 H C 0.627 175.896 175.328 -0.099 0.000 1.079 54 H CA 0.312 56.315 56.048 -0.075 0.000 1.407 54 H CB 0.913 30.562 29.762 -0.187 0.000 1.373 54 H HN -0.012 nan 8.280 nan 0.000 0.605 55 L N 2.089 123.305 121.223 -0.011 0.000 2.395 55 L HA 0.249 4.589 4.340 0.000 0.000 0.269 55 L C -0.123 176.632 176.870 -0.191 0.000 1.133 55 L CA -0.132 54.701 54.840 -0.011 0.000 0.812 55 L CB 0.299 42.386 42.059 0.046 0.000 1.125 55 L HN 0.418 nan 8.230 nan 0.000 0.452 56 F N 0.481 120.378 119.950 -0.089 0.000 2.561 56 F HA 0.474 5.001 4.527 0.000 0.000 0.321 56 F C 0.224 175.987 175.800 -0.061 0.000 1.065 56 F CA -0.808 57.085 58.000 -0.179 0.000 0.934 56 F CB 1.657 40.501 39.000 -0.259 0.000 1.215 56 F HN 0.240 nan 8.300 nan 0.000 0.471 57 R N 3.266 124.021 120.500 0.426 0.000 2.296 57 R HA 0.287 4.627 4.340 0.000 0.000 0.327 57 R C 1.191 177.639 176.300 0.247 0.000 1.137 57 R CA -0.132 56.145 56.100 0.295 0.000 1.020 57 R CB 0.212 30.691 30.300 0.298 0.000 1.110 57 R HN 0.732 nan 8.270 nan 0.000 0.499 58 I N 0.070 120.700 120.570 0.100 0.000 3.111 58 I HA 0.077 4.247 4.170 0.000 0.000 0.272 58 I C 1.030 177.162 176.117 0.025 0.000 1.268 58 I CA 0.737 62.070 61.300 0.055 0.000 1.467 58 I CB -0.169 37.850 38.000 0.033 0.000 1.087 58 I HN 0.654 nan 8.210 nan 0.000 0.467 59 A N 1.557 124.388 122.820 0.018 0.000 5.369 59 A HA -0.365 3.955 4.320 0.000 0.000 0.298 59 A C 1.727 179.263 177.584 -0.079 0.000 2.000 59 A CA 1.582 53.606 52.037 -0.022 0.000 0.716 59 A CB -2.396 16.587 19.000 -0.028 0.000 1.248 59 A HN 0.443 nan 8.150 nan 0.000 0.365 60 S N -1.302 114.314 115.700 -0.140 0.000 2.400 60 S HA -0.201 4.269 4.470 0.000 0.000 0.232 60 S C 1.724 176.042 174.600 -0.470 0.000 1.025 60 S CA 1.735 59.749 58.200 -0.311 0.000 0.993 60 S CB -0.959 62.039 63.200 -0.337 0.000 0.808 60 S HN 0.950 nan 8.310 nan 0.000 0.478 61 C N 1.549 120.687 119.300 -0.270 0.000 2.395 61 C HA -0.142 4.319 4.460 0.000 0.000 0.287 61 C C 2.710 177.702 174.990 0.004 0.000 1.281 61 C CA 1.242 60.190 59.018 -0.116 0.000 1.818 61 C CB -1.999 25.766 27.740 0.042 0.000 1.990 61 C HN 0.629 nan 8.230 nan 0.000 0.516 62 T N 0.833 115.387 114.554 -0.001 0.000 2.699 62 T HA -0.236 4.114 4.350 0.000 0.000 0.268 62 T C 1.735 176.459 174.700 0.041 0.000 1.036 62 T CA 1.428 63.587 62.100 0.097 0.000 1.147 62 T CB -0.253 68.608 68.868 -0.012 0.000 0.862 62 T HN 0.666 nan 8.240 nan 0.000 0.446 63 K N 1.080 121.345 120.400 -0.226 0.000 2.173 63 K HA -0.123 4.197 4.320 0.000 0.000 0.207 63 K C 2.642 179.216 176.600 -0.042 0.000 1.046 63 K CA 1.573 57.625 56.287 -0.392 0.000 0.929 63 K CB -0.258 31.671 32.500 -0.952 0.000 0.720 63 K HN 0.273 nan 8.250 nan 0.000 0.453 64 S N 0.534 116.226 115.700 -0.013 0.000 2.387 64 S HA -0.048 4.422 4.470 0.000 0.000 0.226 64 S C 1.682 176.258 174.600 -0.039 0.000 1.026 64 S CA 1.014 59.236 58.200 0.037 0.000 0.972 64 S CB -0.226 62.989 63.200 0.024 0.000 0.814 64 S HN 0.198 nan 8.310 nan 0.000 0.477 65 F N 1.388 121.271 119.950 -0.112 0.000 2.146 65 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 65 F C 2.074 177.863 175.800 -0.019 0.000 1.096 65 F CA 0.486 58.354 58.000 -0.220 0.000 1.275 65 F CB -0.435 38.360 39.000 -0.342 0.000 1.008 65 F HN 0.154 nan 8.300 nan 0.000 0.480 66 I N 0.171 120.848 120.570 0.178 0.000 2.315 66 I HA -0.205 3.965 4.170 0.000 0.000 0.248 66 I C 2.559 178.739 176.117 0.105 0.000 1.117 66 I CA 1.331 62.700 61.300 0.116 0.000 1.404 66 I CB -1.802 36.247 38.000 0.081 0.000 1.071 66 I HN 0.086 nan 8.210 nan 0.000 0.419 67 A N 0.459 123.383 122.820 0.174 0.000 1.872 67 A HA -0.140 4.180 4.320 0.000 0.000 0.214 67 A C 2.405 180.027 177.584 0.063 0.000 1.187 67 A CA 2.051 54.127 52.037 0.065 0.000 0.614 67 A CB -1.022 18.127 19.000 0.247 0.000 0.826 67 A HN 0.379 nan 8.150 nan 0.000 0.442 68 T N 0.195 114.899 114.554 0.250 0.000 2.635 68 T HA -0.129 4.221 4.350 0.000 0.000 0.267 68 T C 2.013 176.868 174.700 0.258 0.000 1.040 68 T CA 1.725 64.004 62.100 0.298 0.000 1.156 68 T CB -0.974 68.082 68.868 0.314 0.000 0.863 68 T HN 0.598 nan 8.240 nan 0.000 0.430 69 G N 1.602 110.550 108.800 0.248 0.000 2.529 69 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 69 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 69 G C 1.501 176.494 174.900 0.155 0.000 1.177 69 G CA 1.138 46.449 45.100 0.352 0.000 0.773 69 G HN 0.394 nan 8.290 nan 0.000 0.573 70 L N 0.028 121.233 121.223 -0.031 0.000 2.056 70 L HA 0.015 4.355 4.340 0.000 0.000 0.207 70 L C 2.680 179.495 176.870 -0.091 0.000 1.078 70 L CA 1.709 56.454 54.840 -0.158 0.000 0.749 70 L CB -0.800 41.086 42.059 -0.289 0.000 0.901 70 L HN 0.307 nan 8.230 nan 0.000 0.433 71 H N -0.783 118.323 119.070 0.059 0.000 2.387 71 H HA -0.099 4.457 4.556 0.000 0.000 0.299 71 H C 2.374 177.759 175.328 0.094 0.000 1.090 71 H CA 1.729 57.816 56.048 0.067 0.000 1.332 71 H CB -0.314 29.491 29.762 0.072 0.000 1.386 71 H HN 0.312 nan 8.280 nan 0.000 0.516 72 L N 0.341 121.718 121.223 0.257 0.000 2.042 72 L HA -0.213 4.127 4.340 0.000 0.000 0.210 72 L C 2.641 179.632 176.870 0.201 0.000 1.076 72 L CA 0.906 55.888 54.840 0.237 0.000 0.749 72 L CB -0.484 41.759 42.059 0.305 0.000 0.893 72 L HN 0.169 nan 8.230 nan 0.000 0.432 73 L N -1.226 120.090 121.223 0.155 0.000 2.127 73 L HA -0.218 4.122 4.340 0.000 0.000 0.211 73 L C 2.445 179.374 176.870 0.099 0.000 1.089 73 L CA 0.840 55.733 54.840 0.088 0.000 0.757 73 L CB -0.584 41.466 42.059 -0.014 0.000 0.899 73 L HN 0.116 nan 8.230 nan 0.000 0.434 74 V N -0.550 119.429 119.914 0.109 0.000 2.307 74 V HA -0.301 3.819 4.120 0.000 0.000 0.245 74 V C 2.408 178.568 176.094 0.110 0.000 1.045 74 V CA 1.721 64.092 62.300 0.118 0.000 1.024 74 V CB -0.665 31.249 31.823 0.152 0.000 0.651 74 V HN 0.467 nan 8.190 nan 0.000 0.449 75 Q N -0.005 119.866 119.800 0.118 0.000 2.096 75 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 75 Q C 2.070 178.121 176.000 0.084 0.000 0.982 75 Q CA 1.902 57.762 55.803 0.095 0.000 0.850 75 Q CB -0.329 28.467 28.738 0.097 0.000 0.901 75 Q HN 0.624 nan 8.270 nan 0.000 0.422 76 D N -0.858 119.600 120.400 0.096 0.000 2.149 76 D HA -0.109 4.531 4.640 0.000 0.000 0.198 76 D C 1.243 177.587 176.300 0.073 0.000 0.990 76 D CA 1.596 55.648 54.000 0.086 0.000 0.839 76 D CB -0.171 40.690 40.800 0.102 0.000 0.948 76 D HN 0.498 nan 8.370 nan 0.000 0.460 77 G N -0.319 108.528 108.800 0.078 0.000 2.144 77 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 77 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 77 G C 1.138 176.083 174.900 0.074 0.000 0.988 77 G CA 1.146 46.287 45.100 0.070 0.000 0.659 77 G HN 0.461 nan 8.290 nan 0.000 0.522 78 T N -2.810 111.797 114.554 0.088 0.000 3.010 78 T HA 0.455 4.805 4.350 0.000 0.000 0.252 78 T C 0.947 175.736 174.700 0.149 0.000 1.047 78 T CA 0.982 63.144 62.100 0.102 0.000 1.140 78 T CB 0.547 69.475 68.868 0.101 0.000 0.885 78 T HN 0.696 nan 8.240 nan 0.000 0.464 79 V N 2.755 122.760 119.914 0.152 0.000 2.398 79 V HA 0.489 4.609 4.120 0.000 0.000 0.286 79 V C -0.789 175.392 176.094 0.145 0.000 1.026 79 V CA -1.093 61.323 62.300 0.194 0.000 0.868 79 V CB 1.443 33.336 31.823 0.118 0.000 0.982 79 V HN 0.405 nan 8.190 nan 0.000 0.443 80 D N 3.434 123.933 120.400 0.165 0.000 2.193 80 D HA 0.326 4.966 4.640 0.000 0.000 0.244 80 D C 0.908 177.280 176.300 0.120 0.000 1.064 80 D CA -0.327 53.748 54.000 0.124 0.000 0.845 80 D CB 1.918 42.782 40.800 0.106 0.000 1.148 80 D HN 0.375 nan 8.370 nan 0.000 0.464 81 L N 2.213 123.491 121.223 0.093 0.000 2.265 81 L HA -0.072 4.268 4.340 0.000 0.000 0.215 81 L C 1.051 177.976 176.870 0.092 0.000 1.117 81 L CA 0.912 55.792 54.840 0.068 0.000 0.782 81 L CB 0.055 42.142 42.059 0.046 0.000 0.914 81 L HN 0.431 nan 8.230 nan 0.000 0.441 82 D N -0.668 119.798 120.400 0.109 0.000 2.398 82 D HA 0.022 4.662 4.640 0.000 0.000 0.210 82 D C 0.553 176.932 176.300 0.132 0.000 1.094 82 D CA 0.087 54.163 54.000 0.127 0.000 0.839 82 D CB 0.470 41.336 40.800 0.109 0.000 0.963 82 D HN 0.535 nan 8.370 nan 0.000 0.506 83 E N 1.824 122.106 120.200 0.137 0.000 2.349 83 E HA 0.334 4.684 4.350 0.000 0.000 0.265 83 E C -2.657 174.047 176.600 0.172 0.000 1.064 83 E CA -1.917 54.563 56.400 0.134 0.000 0.886 83 E CB 0.768 30.542 29.700 0.123 0.000 1.036 83 E HN -0.206 nan 8.360 nan 0.000 0.413 84 P HA 0.068 nan 4.420 nan 0.000 0.278 84 P C 0.363 177.812 177.300 0.248 0.000 1.238 84 P CA -0.283 62.916 63.100 0.165 0.000 0.794 84 P CB 0.448 32.216 31.700 0.113 0.000 0.955 85 I N -1.078 119.672 120.570 0.299 0.000 3.646 85 I HA -0.035 4.135 4.170 0.000 0.000 0.301 85 I C 1.068 177.424 176.117 0.398 0.000 1.276 85 I CA 0.430 62.018 61.300 0.480 0.000 1.254 85 I CB -1.152 37.101 38.000 0.420 0.000 1.020 85 I HN 0.189 nan 8.210 nan 0.000 0.473 86 T N -0.901 113.777 114.554 0.207 0.000 2.929 86 T HA -0.183 4.167 4.350 0.000 0.000 0.271 86 T C 1.923 176.598 174.700 -0.041 0.000 1.085 86 T CA 1.278 63.438 62.100 0.100 0.000 1.125 86 T CB -0.486 68.416 68.868 0.056 0.000 0.874 86 T HN 0.535 nan 8.240 nan 0.000 0.494 87 R N -0.141 120.261 120.500 -0.163 0.000 2.117 87 R HA -0.112 4.228 4.340 0.000 0.000 0.243 87 R C 1.845 177.746 176.300 -0.665 0.000 1.143 87 R CA 1.976 57.752 56.100 -0.540 0.000 0.968 87 R CB -0.203 29.480 30.300 -1.029 0.000 0.863 87 R HN 0.609 nan 8.270 nan 0.000 0.444 88 W N -1.422 119.613 121.300 -0.441 0.000 2.792 88 W HA 0.182 4.842 4.660 0.000 0.000 0.262 88 W C -0.172 175.808 176.519 -0.898 0.000 1.212 88 W CA -0.268 56.568 57.345 -0.849 0.000 1.433 88 W CB 0.358 29.021 29.460 -1.328 0.000 1.004 88 W HN -0.083 nan 8.180 nan 0.000 0.608 89 F N 1.471 121.524 119.950 0.171 0.000 2.531 89 F HA 0.324 4.851 4.527 0.000 0.000 0.333 89 F C -1.711 174.110 175.800 0.035 0.000 1.292 89 F CA -2.301 55.744 58.000 0.075 0.000 1.184 89 F CB -0.160 38.880 39.000 0.067 0.000 1.426 89 F HN -0.322 nan 8.300 nan 0.000 0.559 90 P HA -0.112 nan 4.420 nan 0.000 0.222 90 P C 0.530 177.866 177.300 0.059 0.000 1.147 90 P CA 1.360 64.497 63.100 0.061 0.000 0.790 90 P CB 0.491 32.195 31.700 0.008 0.000 0.780 91 D N -0.541 119.894 120.400 0.058 0.000 2.333 91 D HA 0.031 4.671 4.640 0.000 0.000 0.208 91 D C 0.984 177.271 176.300 -0.021 0.000 0.984 91 D CA -0.055 53.953 54.000 0.013 0.000 0.873 91 D CB -0.244 40.554 40.800 -0.004 0.000 0.935 91 D HN 0.159 nan 8.370 nan 0.000 0.521 92 L N 2.660 123.885 121.223 0.003 0.000 2.559 92 L HA 0.119 4.459 4.340 0.000 0.000 0.274 92 L C -2.325 174.548 176.870 0.005 0.000 1.205 92 L CA -0.834 53.966 54.840 -0.066 0.000 0.907 92 L CB 0.265 42.328 42.059 0.006 0.000 1.153 92 L HN -0.261 nan 8.230 nan 0.000 0.490 93 P HA 0.058 nan 4.420 nan 0.000 0.268 93 P C -0.568 176.807 177.300 0.125 0.000 1.205 93 P CA -0.010 63.144 63.100 0.091 0.000 0.771 93 P CB 0.343 32.145 31.700 0.169 0.000 0.858 94 K N 0.716 121.175 120.400 0.097 0.000 3.274 94 K HA -0.278 4.042 4.320 0.000 0.000 0.300 94 K C 1.099 177.755 176.600 0.094 0.000 1.230 94 K CA 0.771 57.113 56.287 0.092 0.000 0.884 94 K CB -2.036 30.517 32.500 0.088 0.000 1.242 94 K HN 0.534 nan 8.250 nan 0.000 0.467 95 A N 0.668 123.549 122.820 0.102 0.000 2.015 95 A HA 0.101 4.421 4.320 0.000 0.000 0.219 95 A C 2.378 180.034 177.584 0.120 0.000 1.163 95 A CA 1.579 53.689 52.037 0.121 0.000 0.646 95 A CB -0.309 18.783 19.000 0.153 0.000 0.806 95 A HN 0.516 nan 8.150 nan 0.000 0.448 96 A N -0.926 121.955 122.820 0.101 0.000 2.019 96 A HA -0.138 4.182 4.320 0.000 0.000 0.219 96 A C 1.908 179.558 177.584 0.110 0.000 1.164 96 A CA 1.712 53.806 52.037 0.095 0.000 0.644 96 A CB -0.308 18.737 19.000 0.075 0.000 0.805 96 A HN 0.474 nan 8.150 nan 0.000 0.449 97 Q N -0.752 119.116 119.800 0.113 0.000 2.365 97 Q HA 0.277 4.617 4.340 0.000 0.000 0.203 97 Q C -0.144 175.937 176.000 0.136 0.000 0.929 97 Q CA 0.392 56.280 55.803 0.141 0.000 0.948 97 Q CB 0.059 28.878 28.738 0.137 0.000 1.043 97 Q HN 0.664 nan 8.270 nan 0.000 0.505 98 M N 2.140 121.803 119.600 0.104 0.000 2.023 98 M HA 0.363 4.843 4.480 0.000 0.000 0.325 98 M C -2.403 173.958 176.300 0.102 0.000 0.963 98 M CA -2.021 53.310 55.300 0.052 0.000 0.928 98 M CB 1.462 34.077 32.600 0.024 0.000 1.429 98 M HN -0.203 nan 8.290 nan 0.000 0.404 99 P HA 0.094 nan 4.420 nan 0.000 0.272 99 P C 0.972 178.322 177.300 0.082 0.000 1.230 99 P CA -0.362 62.829 63.100 0.151 0.000 0.788 99 P CB 1.125 32.962 31.700 0.228 0.000 0.949 100 V N 2.671 122.638 119.914 0.090 0.000 2.317 100 V HA -0.311 3.809 4.120 0.000 0.000 0.251 100 V C 2.769 178.826 176.094 -0.062 0.000 1.065 100 V CA 2.902 65.199 62.300 -0.005 0.000 1.049 100 V CB -1.416 30.405 31.823 -0.003 0.000 0.651 100 V HN 0.696 nan 8.190 nan 0.000 0.450 101 R N 0.470 120.970 120.500 0.000 0.000 2.159 101 R HA -0.124 4.216 4.340 0.000 0.000 0.237 101 R C 2.195 178.513 176.300 0.029 0.000 1.131 101 R CA 2.041 58.157 56.100 0.026 0.000 0.982 101 R CB -0.738 29.592 30.300 0.050 0.000 0.868 101 R HN 0.480 nan 8.270 nan 0.000 0.453 102 I N 1.140 121.651 120.570 -0.099 0.000 2.614 102 I HA -0.173 3.997 4.170 0.000 0.000 0.258 102 I C 1.724 177.664 176.117 -0.295 0.000 1.189 102 I CA 0.911 62.025 61.300 -0.312 0.000 1.462 102 I CB 0.121 37.808 38.000 -0.522 0.000 1.092 102 I HN 0.272 nan 8.210 nan 0.000 0.442 103 L N -0.277 120.782 121.223 -0.273 0.000 2.291 103 L HA -0.126 4.214 4.340 0.000 0.000 0.214 103 L C 1.979 178.473 176.870 -0.627 0.000 1.120 103 L CA 0.804 55.417 54.840 -0.378 0.000 0.799 103 L CB -0.225 41.626 42.059 -0.346 0.000 0.925 103 L HN 0.270 nan 8.230 nan 0.000 0.446 104 L N -0.089 120.826 121.223 -0.514 0.000 2.556 104 L HA 0.048 4.388 4.340 0.000 0.000 0.226 104 L C 1.506 178.182 176.870 -0.323 0.000 1.089 104 L CA 0.142 54.639 54.840 -0.571 0.000 0.864 104 L CB -0.178 41.739 42.059 -0.235 0.000 1.067 104 L HN 0.397 nan 8.230 nan 0.000 0.477 105 N N -2.094 116.442 118.700 -0.274 0.000 2.205 105 N HA -0.094 4.646 4.740 0.000 0.000 0.201 105 N C 0.442 175.910 175.510 -0.070 0.000 1.128 105 N CA -0.191 52.732 53.050 -0.211 0.000 0.867 105 N CB -0.160 38.180 38.487 -0.246 0.000 0.996 105 N HN 0.196 nan 8.380 nan 0.000 0.503 106 H N -0.254 118.748 119.070 -0.114 0.000 2.936 106 H HA -0.108 4.448 4.556 0.000 0.000 0.276 106 H C -0.283 174.994 175.328 -0.085 0.000 1.216 106 H CA 0.884 56.883 56.048 -0.082 0.000 1.132 106 H CB -1.548 28.191 29.762 -0.039 0.000 1.303 106 H HN 0.522 nan 8.280 nan 0.000 0.370 107 R N 0.134 120.561 120.500 -0.121 0.000 2.577 107 R HA 0.122 4.462 4.340 0.000 0.000 0.344 107 R C 1.703 177.840 176.300 -0.271 0.000 1.037 107 R CA 0.707 56.677 56.100 -0.217 0.000 1.102 107 R CB 0.594 30.764 30.300 -0.217 0.000 1.313 107 R HN 0.287 nan 8.270 nan 0.000 0.561 108 S N -0.091 115.497 115.700 -0.187 0.000 2.402 108 S HA -0.028 4.442 4.470 0.000 0.000 0.229 108 S C 1.717 176.304 174.600 -0.022 0.000 1.021 108 S CA 0.868 58.961 58.200 -0.178 0.000 0.974 108 S CB -0.071 63.033 63.200 -0.160 0.000 0.800 108 S HN 0.475 nan 8.310 nan 0.000 0.484 109 G N 0.970 109.844 108.800 0.124 0.000 2.162 109 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 109 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 109 G C -0.001 174.824 174.900 -0.125 0.000 0.976 109 G CA 0.334 45.392 45.100 -0.069 0.000 0.655 109 G HN 0.558 nan 8.290 nan 0.000 0.533 110 L N 2.461 123.634 121.223 -0.084 0.000 2.490 110 L HA 0.266 4.606 4.340 0.000 0.000 0.274 110 L C -1.045 175.720 176.870 -0.175 0.000 1.201 110 L CA -1.490 53.268 54.840 -0.136 0.000 0.869 110 L CB 0.342 42.359 42.059 -0.071 0.000 1.123 110 L HN 0.032 nan 8.230 nan 0.000 0.484 111 P HA 0.029 nan 4.420 nan 0.000 0.268 111 P C -0.968 176.289 177.300 -0.072 0.000 1.204 111 P CA -0.128 62.816 63.100 -0.261 0.000 0.768 111 P CB 1.029 32.429 31.700 -0.499 0.000 0.842 112 D N 1.280 121.683 120.400 0.005 0.000 2.437 112 D HA 0.404 5.044 4.640 0.000 0.000 0.259 112 D C 0.577 177.008 176.300 0.218 0.000 1.118 112 D CA -0.429 53.614 54.000 0.072 0.000 1.017 112 D CB 0.506 41.304 40.800 -0.004 0.000 1.120 112 D HN 0.392 nan 8.370 nan 0.000 0.541 113 F N -1.401 118.646 119.950 0.161 0.000 2.789 113 F HA 0.410 4.937 4.527 0.000 0.000 0.320 113 F C 1.640 177.535 175.800 0.159 0.000 1.079 113 F CA -0.410 57.743 58.000 0.255 0.000 1.205 113 F CB -0.332 38.814 39.000 0.244 0.000 1.046 113 F HN 0.371 nan 8.300 nan 0.000 0.586 114 E N 1.319 121.316 120.200 -0.338 0.000 2.077 114 E HA -0.174 4.176 4.350 0.000 0.000 0.193 114 E C 1.724 178.304 176.600 -0.034 0.000 0.989 114 E CA 2.041 58.307 56.400 -0.225 0.000 0.800 114 E CB -0.219 29.323 29.700 -0.263 0.000 0.746 114 E HN 0.387 nan 8.360 nan 0.000 0.452 115 T N -0.085 114.466 114.554 -0.006 0.000 2.624 115 T HA -0.172 4.178 4.350 0.000 0.000 0.268 115 T C 1.877 176.613 174.700 0.060 0.000 1.041 115 T CA 1.922 64.035 62.100 0.021 0.000 1.159 115 T CB -0.211 68.674 68.868 0.028 0.000 0.863 115 T HN 0.137 nan 8.240 nan 0.000 0.434 116 S N -0.054 115.732 115.700 0.144 0.000 2.503 116 S HA 0.320 4.790 4.470 0.000 0.000 0.217 116 S C 0.737 175.492 174.600 0.259 0.000 0.999 116 S CA -0.056 58.227 58.200 0.138 0.000 0.914 116 S CB 0.036 63.213 63.200 -0.037 0.000 0.782 116 S HN 0.394 nan 8.310 nan 0.000 0.520 117 M N 4.051 123.798 119.600 0.244 0.000 2.251 117 M HA 0.148 4.628 4.480 0.000 0.000 0.346 117 M C -2.300 174.093 176.300 0.155 0.000 1.499 117 M CA -1.528 53.816 55.300 0.073 0.000 1.128 117 M CB 0.379 32.953 32.600 -0.044 0.000 1.809 117 M HN -0.004 nan 8.290 nan 0.000 0.464 118 P HA -0.050 nan 4.420 nan 0.000 0.267 118 P C 0.156 177.566 177.300 0.184 0.000 1.200 118 P CA 0.083 63.246 63.100 0.106 0.000 0.772 118 P CB 0.833 32.574 31.700 0.069 0.000 0.855 119 M N 1.814 121.491 119.600 0.128 0.000 2.160 119 M HA 0.043 4.523 4.480 0.000 0.000 0.264 119 M C 0.648 177.075 176.300 0.211 0.000 1.073 119 M CA 1.423 56.869 55.300 0.243 0.000 1.142 119 M CB 0.088 32.743 32.600 0.092 0.000 1.358 119 M HN 0.228 nan 8.290 nan 0.000 0.422 120 I N 0.498 121.010 120.570 -0.097 0.000 2.304 120 I HA 0.233 4.403 4.170 0.000 0.000 0.291 120 I C -0.278 175.763 176.117 -0.126 0.000 1.018 120 I CA -0.378 60.789 61.300 -0.221 0.000 1.260 120 I CB 1.158 38.750 38.000 -0.681 0.000 1.390 120 I HN 0.058 nan 8.210 nan 0.000 0.475 121 S N 3.712 119.370 115.700 -0.069 0.000 2.567 121 S HA 0.382 4.852 4.470 0.000 0.000 0.270 121 S C -1.074 173.493 174.600 -0.055 0.000 1.152 121 S CA -0.632 57.526 58.200 -0.069 0.000 0.835 121 S CB 1.636 64.798 63.200 -0.064 0.000 1.115 121 S HN 0.622 nan 8.310 nan 0.000 0.459 122 D N 1.304 121.673 120.400 -0.051 0.000 2.563 122 D HA 0.216 4.856 4.640 0.000 0.000 0.237 122 D C -0.326 175.935 176.300 -0.066 0.000 1.282 122 D CA -0.164 53.811 54.000 -0.042 0.000 0.816 122 D CB 0.564 41.346 40.800 -0.030 0.000 1.066 122 D HN 0.292 nan 8.370 nan 0.000 0.501 123 K N 0.829 121.175 120.400 -0.090 0.000 2.270 123 K HA 0.291 4.611 4.320 0.000 0.000 0.276 123 K C 0.187 176.660 176.600 -0.212 0.000 1.023 123 K CA -0.076 56.092 56.287 -0.199 0.000 0.955 123 K CB 1.070 33.370 32.500 -0.334 0.000 0.975 123 K HN -0.164 nan 8.250 nan 0.000 0.471 124 S N 2.114 117.663 115.700 -0.250 0.000 2.580 124 S HA 0.259 4.729 4.470 0.000 0.000 0.274 124 S C -1.206 173.177 174.600 -0.363 0.000 1.329 124 S CA -0.366 57.729 58.200 -0.176 0.000 1.036 124 S CB 0.291 63.416 63.200 -0.126 0.000 0.919 124 S HN 0.384 nan 8.310 nan 0.000 0.515 125 W N 0.920 122.151 121.300 -0.116 0.000 2.785 125 W HA 0.425 5.085 4.660 -0.000 0.000 0.333 125 W C 0.180 176.645 176.519 -0.090 0.000 1.062 125 W CA -0.720 56.555 57.345 -0.117 0.000 1.233 125 W CB 1.213 30.572 29.460 -0.169 0.000 1.413 125 W HN 0.628 nan 8.180 nan 0.000 0.489 126 T N -1.032 113.621 114.554 0.165 0.000 2.943 126 T HA 0.604 4.954 4.350 0.000 0.000 0.284 126 T C 1.024 175.813 174.700 0.148 0.000 1.015 126 T CA -0.154 62.018 62.100 0.121 0.000 1.042 126 T CB 1.733 70.651 68.868 0.084 0.000 1.055 126 T HN 0.557 nan 8.240 nan 0.000 0.500 127 A N 0.977 123.883 122.820 0.144 0.000 1.873 127 A HA -0.183 4.137 4.320 0.000 0.000 0.218 127 A C 2.326 179.972 177.584 0.104 0.000 1.193 127 A CA 2.242 54.359 52.037 0.133 0.000 0.629 127 A CB -1.350 17.769 19.000 0.198 0.000 0.826 127 A HN 0.864 nan 8.150 nan 0.000 0.447 128 Q N -0.273 119.600 119.800 0.121 0.000 2.226 128 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 128 Q C 1.893 177.966 176.000 0.121 0.000 0.975 128 Q CA 1.858 57.725 55.803 0.107 0.000 0.866 128 Q CB -0.258 28.542 28.738 0.104 0.000 0.915 128 Q HN 0.768 nan 8.270 nan 0.000 0.440 129 E N -0.289 120.004 120.200 0.155 0.000 2.031 129 E HA -0.172 4.178 4.350 0.000 0.000 0.193 129 E C 1.992 178.790 176.600 0.330 0.000 0.994 129 E CA 1.372 57.916 56.400 0.240 0.000 0.800 129 E CB -0.201 29.649 29.700 0.251 0.000 0.752 129 E HN 0.438 nan 8.360 nan 0.000 0.447 130 I N 0.895 121.583 120.570 0.198 0.000 2.151 130 I HA -0.309 3.861 4.170 0.000 0.000 0.243 130 I C 2.470 178.595 176.117 0.014 0.000 1.080 130 I CA 0.979 62.195 61.300 -0.140 0.000 1.339 130 I CB -0.324 37.353 38.000 -0.538 0.000 1.039 130 I HN -0.003 nan 8.210 nan 0.000 0.409 131 V N 0.586 120.543 119.914 0.072 0.000 2.295 131 V HA -0.298 3.822 4.120 0.000 0.000 0.246 131 V C 2.103 178.356 176.094 0.264 0.000 1.049 131 V CA 2.062 64.456 62.300 0.156 0.000 1.024 131 V CB -0.660 31.196 31.823 0.054 0.000 0.648 131 V HN 0.404 nan 8.190 nan 0.000 0.447 132 D N -0.609 119.913 120.400 0.204 0.000 2.144 132 D HA -0.188 4.452 4.640 0.000 0.000 0.199 132 D C 1.900 178.366 176.300 0.276 0.000 0.984 132 D CA 1.316 55.434 54.000 0.198 0.000 0.834 132 D CB -0.294 40.593 40.800 0.145 0.000 0.955 132 D HN 0.462 nan 8.370 nan 0.000 0.465 133 F N 1.689 121.769 119.950 0.218 0.000 2.095 133 F HA -0.234 4.293 4.527 0.000 0.000 0.298 133 F C 2.488 178.482 175.800 0.322 0.000 1.104 133 F CA 1.419 59.605 58.000 0.310 0.000 1.232 133 F CB -0.064 39.141 39.000 0.342 0.000 0.987 133 F HN -0.164 nan 8.300 nan 0.000 0.475 134 S N -0.082 115.909 115.700 0.484 0.000 2.368 134 S HA -0.179 4.291 4.470 0.000 0.000 0.225 134 S C 1.738 176.403 174.600 0.108 0.000 1.030 134 S CA 1.369 59.779 58.200 0.348 0.000 0.999 134 S CB -0.725 62.690 63.200 0.358 0.000 0.844 134 S HN 0.385 nan 8.310 nan 0.000 0.459 135 F N 1.161 121.140 119.950 0.049 0.000 2.699 135 F HA 0.147 4.674 4.527 0.000 0.000 0.298 135 F C 2.365 178.106 175.800 -0.097 0.000 1.154 135 F CA 0.413 58.404 58.000 -0.014 0.000 1.457 135 F CB 0.012 39.007 39.000 -0.009 0.000 1.106 135 F HN 0.030 nan 8.300 nan 0.000 0.585 136 R N -1.294 119.164 120.500 -0.069 0.000 2.112 136 R HA 0.000 4.340 4.340 0.000 0.000 0.216 136 R C 1.360 177.324 176.300 -0.561 0.000 1.080 136 R CA 1.097 56.974 56.100 -0.371 0.000 0.996 136 R CB 0.025 29.973 30.300 -0.587 0.000 0.902 136 R HN 0.333 nan 8.270 nan 0.000 0.449 137 H N -1.886 117.069 119.070 -0.192 0.000 2.430 137 H HA 0.278 4.834 4.556 0.000 0.000 0.297 137 H C 1.008 176.275 175.328 -0.101 0.000 1.016 137 H CA 0.253 56.189 56.048 -0.187 0.000 1.294 137 H CB -0.092 29.473 29.762 -0.327 0.000 1.465 137 H HN 0.174 nan 8.280 nan 0.000 0.547 138 G N 0.871 109.686 108.800 0.024 0.000 2.611 138 G HA2 0.362 4.322 3.960 0.000 0.000 0.273 138 G HA3 0.362 4.322 3.960 0.000 0.000 0.273 138 G C -0.596 174.246 174.900 -0.097 0.000 1.305 138 G CA -0.273 44.811 45.100 -0.026 0.000 1.010 138 G HN 0.121 nan 8.290 nan 0.000 0.509 139 V N -0.215 119.632 119.914 -0.111 0.000 2.540 139 V HA 0.373 4.494 4.120 0.000 0.000 0.302 139 V C -0.064 175.920 176.094 -0.185 0.000 1.035 139 V CA -0.694 61.529 62.300 -0.129 0.000 0.873 139 V CB 1.481 33.251 31.823 -0.088 0.000 0.992 139 V HN 0.774 nan 8.190 nan 0.000 0.428 140 Q N 3.836 123.515 119.800 -0.202 0.000 2.274 140 Q HA 0.437 4.777 4.340 0.000 0.000 0.256 140 Q C -0.621 175.284 176.000 -0.159 0.000 0.927 140 Q CA -0.421 55.256 55.803 -0.210 0.000 0.939 140 Q CB 1.166 29.784 28.738 -0.200 0.000 1.201 140 Q HN 0.672 nan 8.270 nan 0.000 0.426 141 K N 2.106 122.379 120.400 -0.212 0.000 2.245 141 K HA 0.323 4.643 4.320 0.000 0.000 0.234 141 K C -0.610 175.929 176.600 -0.101 0.000 1.021 141 K CA -1.005 55.146 56.287 -0.226 0.000 0.898 141 K CB 0.909 33.065 32.500 -0.573 0.000 1.163 141 K HN 0.544 nan 8.250 nan 0.000 0.459 142 E N 2.211 122.406 120.200 -0.010 0.000 2.415 142 E HA 0.081 4.431 4.350 0.000 0.000 0.263 142 E C -2.351 174.341 176.600 0.152 0.000 0.995 142 E CA -1.931 54.519 56.400 0.083 0.000 0.915 142 E CB -0.132 29.640 29.700 0.120 0.000 0.951 142 E HN 0.200 nan 8.360 nan 0.000 0.449 143 P HA -0.113 nan 4.420 nan 0.000 0.262 143 P C -0.476 176.886 177.300 0.103 0.000 1.182 143 P CA 0.441 63.533 63.100 -0.013 0.000 0.761 143 P CB 0.083 31.734 31.700 -0.082 0.000 0.795 144 W N -0.129 121.229 121.300 0.097 0.000 2.279 144 W HA -0.266 4.394 4.660 -0.000 0.000 0.275 144 W C 1.549 178.048 176.519 -0.033 0.000 1.083 144 W CA 0.836 58.185 57.345 0.007 0.000 0.504 144 W CB -2.986 26.490 29.460 0.026 0.000 2.112 144 W HN 0.672 nan 8.180 nan 0.000 1.261 145 H N -0.458 118.708 119.070 0.160 0.000 2.426 145 H HA 0.309 4.865 4.556 -0.000 0.000 0.298 145 H C 1.469 176.860 175.328 0.104 0.000 1.107 145 H CA 1.805 57.919 56.048 0.109 0.000 1.298 145 H CB -0.324 29.472 29.762 0.057 0.000 1.377 145 H HN 0.356 nan 8.280 nan 0.000 0.519 146 G N -0.799 107.655 108.800 -0.578 0.000 2.359 146 G HA2 0.201 4.161 3.960 0.000 0.000 0.293 146 G HA3 0.201 4.161 3.960 0.000 0.000 0.293 146 G C -1.605 172.991 174.900 -0.506 0.000 1.300 146 G CA -0.438 44.453 45.100 -0.349 0.000 0.888 146 G HN 0.307 nan 8.290 nan 0.000 0.541 147 M N 1.289 120.800 119.600 -0.149 0.000 2.108 147 M HA 0.636 5.116 4.480 0.000 0.000 0.354 147 M C -0.562 175.802 176.300 0.106 0.000 1.229 147 M CA -0.126 55.162 55.300 -0.021 0.000 1.081 147 M CB 0.535 33.164 32.600 0.048 0.000 1.606 147 M HN 0.690 nan 8.290 nan 0.000 0.467 148 E N 4.817 125.130 120.200 0.188 0.000 2.281 148 E HA 0.167 4.517 4.350 0.000 0.000 0.266 148 E C -1.813 174.951 176.600 0.273 0.000 0.893 148 E CA -0.601 55.952 56.400 0.256 0.000 0.798 148 E CB 1.443 31.327 29.700 0.307 0.000 1.245 148 E HN 0.651 nan 8.360 nan 0.000 0.410 149 Y N 3.076 123.444 120.300 0.114 0.000 2.944 149 Y HA -0.063 4.487 4.550 0.000 0.000 0.340 149 Y C -0.273 175.792 175.900 0.276 0.000 1.275 149 Y CA 1.325 59.515 58.100 0.150 0.000 1.590 149 Y CB 0.615 39.142 38.460 0.112 0.000 1.218 149 Y HN 0.318 nan 8.280 nan 0.000 0.576 150 S N 5.902 121.729 115.700 0.211 0.000 2.756 150 S HA 0.346 4.816 4.470 0.000 0.000 0.303 150 S C 0.167 174.756 174.600 -0.019 0.000 1.135 150 S CA -0.888 57.356 58.200 0.073 0.000 1.066 150 S CB 0.341 63.553 63.200 0.020 0.000 1.008 150 S HN 0.849 nan 8.310 nan 0.000 0.482 151 N N 2.797 121.490 118.700 -0.012 0.000 2.336 151 N HA -0.052 4.688 4.740 0.000 0.000 0.177 151 N C 1.339 176.992 175.510 0.238 0.000 1.018 151 N CA 0.978 54.040 53.050 0.020 0.000 0.878 151 N CB -0.261 38.024 38.487 -0.338 0.000 0.997 151 N HN 0.568 nan 8.380 nan 0.000 0.433 152 T N 0.620 115.320 114.554 0.243 0.000 2.803 152 T HA -0.109 4.241 4.350 0.000 0.000 0.269 152 T C 1.939 176.693 174.700 0.090 0.000 1.052 152 T CA 1.422 63.693 62.100 0.285 0.000 1.136 152 T CB -0.530 68.469 68.868 0.219 0.000 0.864 152 T HN 0.388 nan 8.240 nan 0.000 0.467 153 G N -0.252 108.547 108.800 -0.003 0.000 2.418 153 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 153 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 153 G C 1.202 175.975 174.900 -0.212 0.000 1.158 153 G CA 0.375 45.379 45.100 -0.160 0.000 0.771 153 G HN 0.495 nan 8.290 nan 0.000 0.545 154 Y N 0.240 120.466 120.300 -0.123 0.000 2.439 154 Y HA 0.012 4.562 4.550 0.000 0.000 0.292 154 Y C 2.909 178.755 175.900 -0.089 0.000 1.130 154 Y CA 0.458 58.485 58.100 -0.122 0.000 1.254 154 Y CB 0.079 38.470 38.460 -0.114 0.000 1.000 154 Y HN 0.053 nan 8.280 nan 0.000 0.554 155 V N -0.169 119.814 119.914 0.115 0.000 2.323 155 V HA -0.286 3.834 4.120 0.000 0.000 0.244 155 V C 2.190 178.278 176.094 -0.010 0.000 1.041 155 V CA 1.562 63.899 62.300 0.061 0.000 1.025 155 V CB -0.696 31.174 31.823 0.078 0.000 0.656 155 V HN 0.367 nan 8.190 nan 0.000 0.451 156 L N 0.334 121.506 121.223 -0.085 0.000 2.079 156 L HA -0.183 4.158 4.340 0.000 0.000 0.210 156 L C 2.758 179.594 176.870 -0.056 0.000 1.081 156 L CA 1.535 56.281 54.840 -0.157 0.000 0.752 156 L CB -0.892 40.933 42.059 -0.390 0.000 0.896 156 L HN 0.369 nan 8.230 nan 0.000 0.433 157 A N 0.544 123.267 122.820 -0.161 0.000 1.908 157 A HA -0.154 4.166 4.320 0.000 0.000 0.218 157 A C 2.435 179.909 177.584 -0.183 0.000 1.181 157 A CA 1.871 53.771 52.037 -0.229 0.000 0.627 157 A CB -1.280 17.526 19.000 -0.323 0.000 0.818 157 A HN 0.444 nan 8.150 nan 0.000 0.445 158 G N -0.512 108.189 108.800 -0.165 0.000 2.421 158 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 158 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 158 G C 1.640 176.590 174.900 0.083 0.000 1.171 158 G CA 1.216 46.187 45.100 -0.214 0.000 0.775 158 G HN 0.486 nan 8.290 nan 0.000 0.543 159 M N 0.022 119.701 119.600 0.131 0.000 2.195 159 M HA -0.017 4.463 4.480 0.000 0.000 0.260 159 M C 2.507 178.859 176.300 0.087 0.000 1.066 159 M CA 1.201 56.624 55.300 0.205 0.000 1.089 159 M CB -0.435 32.367 32.600 0.336 0.000 1.377 159 M HN 0.218 nan 8.290 nan 0.000 0.411 160 I N 0.117 120.621 120.570 -0.110 0.000 2.233 160 I HA -0.244 3.926 4.170 0.000 0.000 0.243 160 I C 2.252 178.279 176.117 -0.151 0.000 1.093 160 I CA 1.175 62.223 61.300 -0.421 0.000 1.380 160 I CB -0.338 37.141 38.000 -0.868 0.000 1.067 160 I HN 0.222 nan 8.210 nan 0.000 0.413 161 I N 1.212 121.707 120.570 -0.125 0.000 2.099 161 I HA -0.307 3.863 4.170 0.000 0.000 0.239 161 I C 2.863 178.994 176.117 0.023 0.000 1.066 161 I CA 1.611 62.852 61.300 -0.099 0.000 1.324 161 I CB -0.672 37.272 38.000 -0.092 0.000 1.037 161 I HN 0.156 nan 8.210 nan 0.000 0.401 162 A N -0.124 122.766 122.820 0.117 0.000 1.948 162 A HA -0.304 4.016 4.320 0.000 0.000 0.220 162 A C 2.356 180.002 177.584 0.104 0.000 1.177 162 A CA 2.081 54.180 52.037 0.104 0.000 0.636 162 A CB -1.131 17.958 19.000 0.149 0.000 0.815 162 A HN 0.608 nan 8.150 nan 0.000 0.449 163 H N -0.513 118.591 119.070 0.057 0.000 2.268 163 H HA -0.066 4.490 4.556 -0.000 0.000 0.304 163 H C 1.877 177.253 175.328 0.080 0.000 1.064 163 H CA 1.625 57.724 56.048 0.085 0.000 1.316 163 H CB -0.031 29.824 29.762 0.155 0.000 1.386 163 H HN 0.439 nan 8.280 nan 0.000 0.496 164 E N 0.132 120.410 120.200 0.130 0.000 2.110 164 E HA -0.113 4.237 4.350 0.000 0.000 0.193 164 E C 2.151 178.746 176.600 -0.010 0.000 0.988 164 E CA 1.680 58.123 56.400 0.070 0.000 0.804 164 E CB -0.471 29.326 29.700 0.163 0.000 0.745 164 E HN 0.660 nan 8.360 nan 0.000 0.458 165 T N -2.496 112.056 114.554 -0.004 0.000 3.160 165 T HA 0.197 4.547 4.350 0.000 0.000 0.257 165 T C 1.537 176.231 174.700 -0.011 0.000 1.147 165 T CA 0.695 62.806 62.100 0.019 0.000 1.064 165 T CB -0.043 68.868 68.868 0.072 0.000 0.949 165 T HN 0.262 nan 8.240 nan 0.000 0.526 166 G N 1.358 110.124 108.800 -0.058 0.000 2.180 166 G HA2 -0.283 3.677 3.960 0.000 0.000 0.263 166 G HA3 -0.283 3.677 3.960 0.000 0.000 0.263 166 G C -0.082 174.792 174.900 -0.042 0.000 0.989 166 G CA 0.665 45.722 45.100 -0.073 0.000 0.692 166 G HN 0.724 nan 8.290 nan 0.000 0.526 167 K N -0.571 119.808 120.400 -0.035 0.000 2.536 167 K HA 0.474 4.794 4.320 0.000 0.000 0.269 167 K C -2.996 173.538 176.600 -0.110 0.000 0.965 167 K CA -2.449 53.804 56.287 -0.056 0.000 0.860 167 K CB 2.172 34.648 32.500 -0.039 0.000 1.423 167 K HN -0.166 nan 8.250 nan 0.000 0.438 168 P HA -0.170 nan 4.420 nan 0.000 0.263 168 P C 0.039 177.094 177.300 -0.409 0.000 1.162 168 P CA 0.596 63.323 63.100 -0.622 0.000 0.758 168 P CB 0.049 31.239 31.700 -0.849 0.000 0.773 169 Y N 1.660 121.816 120.300 -0.242 0.000 2.315 169 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 169 Y C 2.086 178.008 175.900 0.036 0.000 1.154 169 Y CA 1.345 59.425 58.100 -0.035 0.000 1.229 169 Y CB -2.043 36.427 38.460 0.017 0.000 0.980 169 Y HN 0.336 nan 8.280 nan 0.000 0.540 170 S N -0.024 115.613 115.700 -0.106 0.000 2.400 170 S HA -0.301 4.169 4.470 0.000 0.000 0.232 170 S C 1.647 176.263 174.600 0.028 0.000 1.025 170 S CA 1.413 59.622 58.200 0.014 0.000 0.993 170 S CB -0.864 62.306 63.200 -0.050 0.000 0.808 170 S HN 0.646 nan 8.310 nan 0.000 0.478 171 D N 1.123 121.520 120.400 -0.004 0.000 2.097 171 D HA -0.217 4.423 4.640 0.000 0.000 0.195 171 D C 1.881 178.223 176.300 0.070 0.000 0.989 171 D CA 1.623 55.636 54.000 0.021 0.000 0.827 171 D CB -0.439 40.362 40.800 0.002 0.000 0.966 171 D HN 0.660 nan 8.370 nan 0.000 0.456 172 H N -0.689 118.400 119.070 0.031 0.000 2.267 172 H HA -0.115 4.441 4.556 0.000 0.000 0.297 172 H C 1.923 177.294 175.328 0.070 0.000 1.080 172 H CA 1.817 57.899 56.048 0.057 0.000 1.278 172 H CB -0.535 29.274 29.762 0.078 0.000 1.365 172 H HN 0.127 nan 8.280 nan 0.000 0.489 173 L N 0.629 121.897 121.223 0.075 0.000 1.997 173 L HA -0.214 4.126 4.340 0.000 0.000 0.216 173 L C 2.819 179.666 176.870 -0.038 0.000 1.074 173 L CA 2.231 57.083 54.840 0.020 0.000 0.763 173 L CB -0.970 41.150 42.059 0.102 0.000 0.890 173 L HN 0.299 nan 8.230 nan 0.000 0.434 174 R N -0.355 120.136 120.500 -0.015 0.000 2.122 174 R HA -0.232 4.108 4.340 0.000 0.000 0.236 174 R C 2.490 178.774 176.300 -0.025 0.000 1.129 174 R CA 2.418 58.508 56.100 -0.016 0.000 0.925 174 R CB -0.466 29.832 30.300 -0.004 0.000 0.850 174 R HN 0.556 nan 8.270 nan 0.000 0.431 175 S N -0.453 115.224 115.700 -0.038 0.000 2.428 175 S HA -0.005 4.465 4.470 0.000 0.000 0.230 175 S C 1.742 176.311 174.600 -0.052 0.000 1.014 175 S CA 0.496 58.677 58.200 -0.033 0.000 0.957 175 S CB -0.021 63.167 63.200 -0.019 0.000 0.784 175 S HN 0.310 nan 8.310 nan 0.000 0.499 176 R N 0.272 120.699 120.500 -0.120 0.000 2.237 176 R HA 0.518 4.858 4.340 0.000 0.000 0.195 176 R C 0.425 176.706 176.300 -0.032 0.000 0.956 176 R CA 0.248 56.275 56.100 -0.122 0.000 1.029 176 R CB -0.260 29.850 30.300 -0.317 0.000 0.972 176 R HN 0.451 nan 8.270 nan 0.000 0.493 181 L N -0.553 120.707 121.223 0.061 0.000 2.731 181 L HA 0.555 4.895 4.340 0.000 0.000 0.240 181 L C 0.995 177.905 176.870 0.068 0.000 1.120 181 L CA 0.468 55.353 54.840 0.075 0.000 0.913 181 L CB 0.291 42.420 42.059 0.116 0.000 1.213 181 L HN 0.358 nan 8.230 nan 0.000 0.515 189 G N 2.224 111.065 108.800 0.068 0.000 2.453 189 G HA2 -0.146 3.814 3.960 0.000 0.000 0.215 189 G HA3 -0.146 3.814 3.960 0.000 0.000 0.215 189 G C 1.300 176.259 174.900 0.098 0.000 1.201 189 G CA 1.835 47.013 45.100 0.129 0.000 0.784 189 G HN 0.703 nan 8.290 nan 0.000 0.545 190 T N -0.037 114.538 114.554 0.036 0.000 2.720 190 T HA -0.086 4.264 4.350 0.000 0.000 0.268 190 T C 1.802 176.293 174.700 -0.347 0.000 1.037 190 T CA 1.385 63.387 62.100 -0.163 0.000 1.144 190 T CB -0.234 68.498 68.868 -0.226 0.000 0.864 190 T HN 0.402 nan 8.240 nan 0.000 0.444 191 H N 0.051 119.081 119.070 -0.066 0.000 2.893 191 H HA 0.396 4.952 4.556 0.000 0.000 0.270 191 H C 0.195 175.497 175.328 -0.044 0.000 1.095 191 H CA 0.080 56.066 56.048 -0.103 0.000 1.186 191 H CB 1.025 30.637 29.762 -0.252 0.000 1.562 191 H HN 0.440 nan 8.280 nan 0.000 0.536 192 E N 1.147 121.403 120.200 0.093 0.000 2.314 192 E HA 0.269 4.619 4.350 0.000 0.000 0.272 192 E C -0.757 175.921 176.600 0.131 0.000 0.884 192 E CA -0.637 55.820 56.400 0.095 0.000 0.753 192 E CB 2.357 32.111 29.700 0.090 0.000 1.213 192 E HN -0.050 nan 8.360 nan 0.000 0.432 193 T N 2.195 116.801 114.554 0.087 0.000 2.743 193 T HA 0.386 4.736 4.350 0.000 0.000 0.293 193 T C -0.206 174.552 174.700 0.095 0.000 0.945 193 T CA -0.549 61.578 62.100 0.044 0.000 1.030 193 T CB -0.321 68.530 68.868 -0.028 0.000 0.912 193 T HN 0.328 nan 8.240 nan 0.000 0.483 194 F N 1.171 121.126 119.950 0.008 0.000 2.458 194 F HA 0.702 5.229 4.527 0.000 0.000 0.330 194 F C -2.701 173.105 175.800 0.010 0.000 1.082 194 F CA -3.493 54.512 58.000 0.009 0.000 0.995 194 F CB -0.219 38.789 39.000 0.013 0.000 1.170 194 F HN 0.213 nan 8.300 nan 0.000 0.478 195 P HA 0.176 nan 4.420 nan 0.000 0.263 195 P C -0.251 177.036 177.300 -0.023 0.000 1.276 195 P CA 0.041 63.121 63.100 -0.033 0.000 0.986 195 P CB 0.048 31.771 31.700 0.039 0.000 1.105 205 H N 0.808 119.859 119.070 -0.032 0.000 2.670 205 H HA 0.983 5.539 4.556 0.000 0.000 0.361 205 H C -0.277 175.078 175.328 0.044 0.000 1.169 205 H CA -0.205 55.751 56.048 -0.153 0.000 1.198 205 H CB 2.132 31.410 29.762 -0.807 0.000 1.700 205 H HN 0.902 nan 8.280 nan 0.000 0.542 229 D N 1.846 122.222 120.400 -0.039 0.000 2.382 229 D HA 0.121 4.761 4.640 0.000 0.000 0.259 229 D C 0.934 177.043 176.300 -0.319 0.000 1.224 229 D CA 0.958 54.875 54.000 -0.138 0.000 0.894 229 D CB 1.016 41.787 40.800 -0.048 0.000 1.127 229 D HN 0.152 nan 8.370 nan 0.000 0.487 230 S N 1.413 116.773 115.700 -0.567 0.000 2.749 230 S HA 0.111 4.581 4.470 0.000 0.000 0.246 230 S C 0.704 175.089 174.600 -0.358 0.000 1.023 230 S CA -0.598 57.018 58.200 -0.973 0.000 1.012 230 S CB -0.018 62.117 63.200 -1.775 0.000 0.942 230 S HN 0.340 nan 8.310 nan 0.000 0.531 234 F N 5.746 125.848 119.950 0.253 0.000 2.404 234 F HA 0.600 5.127 4.527 -0.000 0.000 0.345 234 F C -1.825 174.050 175.800 0.124 0.000 1.110 234 F CA -2.318 55.771 58.000 0.149 0.000 1.130 234 F CB 0.877 39.945 39.000 0.115 0.000 1.129 234 F HN -0.420 nan 8.300 nan 0.000 0.500 235 P HA 0.173 nan 4.420 nan 0.000 0.287 235 P C 0.519 177.788 177.300 -0.052 0.000 1.281 235 P CA -0.156 62.852 63.100 -0.153 0.000 0.781 235 P CB 1.340 32.957 31.700 -0.138 0.000 0.903 236 L N 1.989 123.297 121.223 0.142 0.000 2.275 236 L HA -0.152 4.188 4.340 0.000 0.000 0.215 236 L C 2.394 179.349 176.870 0.141 0.000 1.119 236 L CA 1.675 56.637 54.840 0.202 0.000 0.790 236 L CB -0.780 41.398 42.059 0.197 0.000 0.919 236 L HN 0.435 nan 8.230 nan 0.000 0.443 237 S N -0.067 115.690 115.700 0.095 0.000 2.419 237 S HA -0.116 4.354 4.470 0.000 0.000 0.233 237 S C 1.979 176.598 174.600 0.032 0.000 1.016 237 S CA 0.915 59.168 58.200 0.088 0.000 0.974 237 S CB -0.831 62.438 63.200 0.116 0.000 0.786 237 S HN 0.442 nan 8.310 nan 0.000 0.492 238 G N 0.364 109.097 108.800 -0.112 0.000 2.625 238 G HA2 0.308 4.268 3.960 0.000 0.000 0.214 238 G HA3 0.308 4.268 3.960 0.000 0.000 0.214 238 G C 1.194 176.060 174.900 -0.055 0.000 1.132 238 G CA 0.525 45.299 45.100 -0.543 0.000 0.782 238 G HN 0.770 nan 8.290 nan 0.000 0.538 239 A N -0.647 122.276 122.820 0.171 0.000 2.070 239 A HA 0.267 4.587 4.320 0.000 0.000 0.202 239 A C 1.337 179.036 177.584 0.192 0.000 1.277 239 A CA 1.003 53.202 52.037 0.270 0.000 0.872 239 A CB -0.099 19.060 19.000 0.265 0.000 0.933 239 A HN 0.331 nan 8.150 nan 0.000 0.475 240 N N -0.929 117.862 118.700 0.152 0.000 1.161 240 N HA -0.362 4.378 4.740 0.000 0.000 0.111 240 N C 1.302 176.942 175.510 0.217 0.000 0.779 240 N CA 1.655 54.841 53.050 0.227 0.000 0.845 240 N CB -1.240 37.350 38.487 0.172 0.000 1.034 240 N HN 0.666 nan 8.380 nan 0.000 0.629 241 A N -0.076 122.787 122.820 0.071 0.000 2.168 241 A HA 0.304 4.624 4.320 0.000 0.000 0.215 241 A C 2.227 179.803 177.584 -0.013 0.000 1.152 241 A CA 2.082 54.008 52.037 -0.185 0.000 0.716 241 A CB -0.645 18.073 19.000 -0.470 0.000 0.794 241 A HN 0.781 nan 8.150 nan 0.000 0.465 242 A N -1.296 121.579 122.820 0.092 0.000 2.119 242 A HA 0.385 4.705 4.320 0.000 0.000 0.217 242 A C 1.473 179.043 177.584 -0.024 0.000 1.153 242 A CA 1.404 53.473 52.037 0.054 0.000 0.692 242 A CB -0.310 18.814 19.000 0.207 0.000 0.799 242 A HN 1.402 nan 8.150 nan 0.000 0.458 243 G N 0.055 108.872 108.800 0.030 0.000 4.657 243 G HA2 0.127 4.087 3.960 0.000 0.000 0.224 243 G HA3 0.127 4.087 3.960 0.000 0.000 0.224 243 G C 0.005 174.937 174.900 0.054 0.000 1.018 243 G CA 0.529 45.634 45.100 0.008 0.000 1.236 243 G HN 0.367 nan 8.290 nan 0.000 0.677 244 D N -0.027 120.427 120.400 0.089 0.000 2.363 244 D HA 0.086 4.726 4.640 0.000 0.000 0.220 244 D C 1.324 177.634 176.300 0.016 0.000 0.994 244 D CA 0.128 54.187 54.000 0.099 0.000 0.890 244 D CB 0.064 40.959 40.800 0.159 0.000 0.906 244 D HN 0.434 nan 8.370 nan 0.000 0.530 248 T N 1.244 115.826 114.554 0.047 0.000 2.882 248 T HA 0.506 4.856 4.350 0.000 0.000 0.287 248 T C -2.140 172.592 174.700 0.054 0.000 1.014 248 T CA -1.344 60.805 62.100 0.082 0.000 1.049 248 T CB 0.645 69.546 68.868 0.056 0.000 1.001 248 T HN 0.343 nan 8.240 nan 0.000 0.525 249 P HA -0.059 nan 4.420 nan 0.000 0.218 249 P C 1.670 178.993 177.300 0.037 0.000 1.148 249 P CA 0.784 63.882 63.100 -0.004 0.000 0.822 249 P CB 0.099 31.762 31.700 -0.061 0.000 0.784 250 R N 0.178 120.700 120.500 0.036 0.000 2.088 250 R HA -0.162 4.178 4.340 0.000 0.000 0.232 250 R C 1.706 178.053 176.300 0.078 0.000 1.136 250 R CA 2.127 58.256 56.100 0.047 0.000 0.926 250 R CB -0.931 29.390 30.300 0.035 0.000 0.837 250 R HN 0.019 nan 8.270 nan 0.000 0.429 251 D N -0.042 120.404 120.400 0.077 0.000 2.271 251 D HA -0.149 4.491 4.640 0.000 0.000 0.207 251 D C 1.558 177.970 176.300 0.186 0.000 0.983 251 D CA 0.772 54.832 54.000 0.100 0.000 0.878 251 D CB 0.048 40.878 40.800 0.050 0.000 0.920 251 D HN 0.235 nan 8.370 nan 0.000 0.479 252 I N -0.146 120.541 120.570 0.195 0.000 2.277 252 I HA -0.135 4.035 4.170 0.000 0.000 0.243 252 I C 2.203 178.496 176.117 0.293 0.000 1.094 252 I CA 0.715 62.202 61.300 0.311 0.000 1.393 252 I CB -0.846 37.286 38.000 0.220 0.000 1.078 252 I HN -0.047 nan 8.210 nan 0.000 0.417 253 V N 0.921 120.938 119.914 0.172 0.000 2.809 253 V HA -0.154 3.966 4.120 0.000 0.000 0.256 253 V C 2.229 178.393 176.094 0.116 0.000 1.080 253 V CA 1.088 63.463 62.300 0.124 0.000 1.102 253 V CB -0.812 31.057 31.823 0.076 0.000 0.705 253 V HN 0.380 nan 8.190 nan 0.000 0.475 254 K N -0.468 120.016 120.400 0.141 0.000 2.362 254 K HA -0.117 4.203 4.320 0.000 0.000 0.200 254 K C 1.894 178.605 176.600 0.185 0.000 1.046 254 K CA 1.332 57.699 56.287 0.133 0.000 0.952 254 K CB -0.158 32.417 32.500 0.125 0.000 0.753 254 K HN 0.512 nan 8.250 nan 0.000 0.466 255 F N 1.197 121.191 119.950 0.074 0.000 2.164 255 F HA 0.028 4.555 4.527 -0.000 0.000 0.287 255 F C 1.674 177.432 175.800 -0.069 0.000 1.086 255 F CA 0.706 58.723 58.000 0.027 0.000 1.249 255 F CB -0.396 38.658 39.000 0.090 0.000 1.059 255 F HN -0.205 nan 8.300 nan 0.000 0.490 256 L N 0.722 121.813 121.223 -0.220 0.000 1.997 256 L HA -0.349 3.991 4.340 0.000 0.000 0.216 256 L C 2.346 179.143 176.870 -0.123 0.000 1.074 256 L CA 1.835 56.507 54.840 -0.281 0.000 0.763 256 L CB -1.094 41.000 42.059 0.059 0.000 0.890 256 L HN 0.252 nan 8.230 nan 0.000 0.434 257 N N 0.081 118.780 118.700 -0.003 0.000 2.043 257 N HA -0.187 4.553 4.740 0.000 0.000 0.193 257 N C 1.821 177.320 175.510 -0.019 0.000 1.037 257 N CA 1.778 54.849 53.050 0.034 0.000 0.851 257 N CB -0.450 38.060 38.487 0.038 0.000 1.027 257 N HN 0.371 nan 8.380 nan 0.000 0.422 258 A N 1.079 123.859 122.820 -0.067 0.000 1.902 258 A HA -0.096 4.224 4.320 0.000 0.000 0.217 258 A C 2.277 179.767 177.584 -0.157 0.000 1.181 258 A CA 1.126 53.121 52.037 -0.070 0.000 0.623 258 A CB -0.827 18.162 19.000 -0.018 0.000 0.818 258 A HN 0.269 nan 8.150 nan 0.000 0.443 259 L N -1.267 119.725 121.223 -0.386 0.000 1.956 259 L HA -0.146 4.194 4.340 0.000 0.000 0.216 259 L C 2.147 178.792 176.870 -0.376 0.000 1.073 259 L CA 2.318 56.819 54.840 -0.565 0.000 0.762 259 L CB -0.822 40.508 42.059 -1.213 0.000 0.889 259 L HN 0.314 nan 8.230 nan 0.000 0.433 260 F N -0.161 119.669 119.950 -0.200 0.000 2.365 260 F HA -0.091 4.436 4.527 0.000 0.000 0.300 260 F C 1.976 177.732 175.800 -0.074 0.000 1.090 260 F CA 0.950 58.877 58.000 -0.121 0.000 1.408 260 F CB -0.652 38.280 39.000 -0.114 0.000 1.060 260 F HN 0.234 nan 8.300 nan 0.000 0.534 261 D N -0.617 119.830 120.400 0.079 0.000 2.328 261 D HA 0.157 4.797 4.640 0.000 0.000 0.221 261 D C 1.877 178.191 176.300 0.023 0.000 1.072 261 D CA 0.833 54.862 54.000 0.048 0.000 0.850 261 D CB 0.016 40.836 40.800 0.033 0.000 0.922 261 D HN 0.297 nan 8.370 nan 0.000 0.516 262 G N 1.741 110.545 108.800 0.007 0.000 2.147 262 G HA2 -0.353 3.607 3.960 0.000 0.000 0.244 262 G HA3 -0.353 3.607 3.960 0.000 0.000 0.244 262 G C 0.929 175.830 174.900 0.001 0.000 1.005 262 G CA -0.151 44.952 45.100 0.005 0.000 0.713 262 G HN 0.348 nan 8.290 nan 0.000 0.515 263 R N -0.659 119.836 120.500 -0.009 0.000 2.466 263 R HA 0.494 4.834 4.340 0.000 0.000 0.279 263 R C 1.641 177.948 176.300 0.012 0.000 0.976 263 R CA 0.510 56.613 56.100 0.005 0.000 1.081 263 R CB 0.080 30.386 30.300 0.010 0.000 1.215 263 R HN 0.602 nan 8.270 nan 0.000 0.546 264 I N -1.466 119.106 120.570 0.003 0.000 3.620 264 I HA 0.110 4.280 4.170 0.000 0.000 0.255 264 I C -0.272 175.868 176.117 0.039 0.000 1.124 264 I CA -0.332 60.988 61.300 0.033 0.000 1.526 264 I CB 0.048 38.083 38.000 0.058 0.000 1.681 264 I HN -0.123 nan 8.210 nan 0.000 0.420 265 L N 3.151 124.384 121.223 0.017 0.000 2.305 265 L HA 0.222 4.562 4.340 0.000 0.000 0.281 265 L C -0.047 176.835 176.870 0.019 0.000 1.085 265 L CA -0.195 54.661 54.840 0.027 0.000 0.813 265 L CB 0.139 42.197 42.059 -0.002 0.000 1.157 265 L HN 0.284 nan 8.230 nan 0.000 0.436 266 D N 1.587 122.006 120.400 0.033 0.000 2.312 266 D HA -0.065 4.575 4.640 0.000 0.000 0.244 266 D C 0.757 177.075 176.300 0.030 0.000 1.328 266 D CA -0.128 53.889 54.000 0.029 0.000 0.965 266 D CB 0.482 41.301 40.800 0.032 0.000 1.140 266 D HN 0.404 nan 8.370 nan 0.000 0.523 267 Q N -0.903 118.915 119.800 0.030 0.000 2.020 267 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 267 Q C 1.818 177.859 176.000 0.068 0.000 0.982 267 Q CA 1.497 57.324 55.803 0.040 0.000 0.838 267 Q CB -0.440 28.308 28.738 0.016 0.000 0.899 267 Q HN 0.441 nan 8.270 nan 0.000 0.423 268 K N 0.725 121.152 120.400 0.045 0.000 2.097 268 K HA -0.122 4.198 4.320 0.000 0.000 0.206 268 K C 1.942 178.625 176.600 0.140 0.000 1.049 268 K CA 1.219 57.551 56.287 0.075 0.000 0.933 268 K CB -0.052 32.462 32.500 0.023 0.000 0.717 268 K HN -0.089 nan 8.250 nan 0.000 0.442 269 R N -0.140 120.391 120.500 0.051 0.000 2.093 269 R HA 0.062 4.402 4.340 0.000 0.000 0.224 269 R C 2.070 178.273 176.300 -0.163 0.000 1.101 269 R CA 0.799 56.856 56.100 -0.072 0.000 0.979 269 R CB -0.797 29.481 30.300 -0.037 0.000 0.877 269 R HN 0.243 nan 8.270 nan 0.000 0.441 270 L N -0.543 120.659 121.223 -0.035 0.000 2.017 270 L HA -0.118 4.222 4.340 0.000 0.000 0.208 270 L C 1.881 178.786 176.870 0.058 0.000 1.073 270 L CA 1.762 56.590 54.840 -0.020 0.000 0.745 270 L CB -0.757 41.317 42.059 0.025 0.000 0.894 270 L HN 0.323 nan 8.230 nan 0.000 0.432 271 W N 0.880 122.156 121.300 -0.040 0.000 2.333 271 W HA -0.226 4.434 4.660 -0.000 0.000 0.316 271 W C 2.367 178.890 176.519 0.006 0.000 1.215 271 W CA 2.126 59.469 57.345 -0.004 0.000 1.278 271 W CB -0.184 29.275 29.460 -0.001 0.000 1.154 271 W HN 0.170 nan 8.180 nan 0.000 0.486 272 E N 0.029 120.271 120.200 0.071 0.000 2.136 272 E HA -0.348 4.002 4.350 0.000 0.000 0.202 272 E C 2.082 178.631 176.600 -0.085 0.000 1.019 272 E CA 2.278 58.595 56.400 -0.139 0.000 0.819 272 E CB -0.985 28.661 29.700 -0.090 0.000 0.739 272 E HN 0.521 nan 8.360 nan 0.000 0.458 273 M N 0.378 119.895 119.600 -0.137 0.000 2.156 273 M HA -0.179 4.301 4.480 0.000 0.000 0.264 273 M C 2.103 178.404 176.300 0.002 0.000 1.067 273 M CA 1.895 57.193 55.300 -0.004 0.000 1.131 273 M CB 0.120 32.675 32.600 -0.074 0.000 1.368 273 M HN -0.010 nan 8.290 nan 0.000 0.416 274 K N -2.890 117.476 120.400 -0.057 0.000 2.399 274 K HA 0.122 4.442 4.320 0.000 0.000 0.196 274 K C 0.680 177.206 176.600 -0.124 0.000 1.117 274 K CA 0.529 56.807 56.287 -0.015 0.000 0.965 274 K CB 0.282 32.862 32.500 0.134 0.000 0.983 274 K HN 0.116 nan 8.250 nan 0.000 0.531 275 D N 0.727 120.936 120.400 -0.317 0.000 2.422 275 D HA -0.022 4.618 4.640 0.000 0.000 0.218 275 D C -0.089 175.827 176.300 -0.640 0.000 1.047 275 D CA 0.355 54.097 54.000 -0.431 0.000 0.885 275 D CB 0.086 40.635 40.800 -0.419 0.000 1.035 275 D HN 0.071 nan 8.370 nan 0.000 0.502 276 N N 1.718 119.848 118.700 -0.949 0.000 2.895 276 N HA 0.097 4.837 4.740 0.000 0.000 0.277 276 N C -0.285 175.057 175.510 -0.279 0.000 1.185 276 N CA -0.085 52.515 53.050 -0.749 0.000 1.106 276 N CB -0.596 37.337 38.487 -0.923 0.000 1.422 276 N HN 0.243 nan 8.380 nan 0.000 0.521 277 I N -1.846 118.607 120.570 -0.196 0.000 2.822 277 I HA 0.618 4.788 4.170 0.000 0.000 0.312 277 I C -0.239 175.841 176.117 -0.062 0.000 1.011 277 I CA -0.818 60.408 61.300 -0.124 0.000 1.105 277 I CB 1.716 39.655 38.000 -0.103 0.000 1.291 277 I HN -0.064 nan 8.210 nan 0.000 0.474 278 K N 2.255 122.627 120.400 -0.046 0.000 2.509 278 K HA 0.524 4.844 4.320 0.000 0.000 0.266 278 K C -2.784 173.809 176.600 -0.011 0.000 0.987 278 K CA -1.747 54.533 56.287 -0.011 0.000 0.868 278 K CB 2.076 34.588 32.500 0.021 0.000 1.421 278 K HN 0.348 nan 8.250 nan 0.000 0.444 279 P HA -0.007 nan 4.420 nan 0.000 0.265 279 P C -1.492 175.820 177.300 0.020 0.000 1.187 279 P CA 0.223 63.326 63.100 0.005 0.000 0.766 279 P CB 0.554 32.258 31.700 0.007 0.000 0.820 280 A N 3.099 125.934 122.820 0.026 0.000 2.449 280 A HA 0.681 5.001 4.320 0.000 0.000 0.302 280 A C -1.595 176.055 177.584 0.111 0.000 1.048 280 A CA -0.456 51.611 52.037 0.050 0.000 0.708 280 A CB 0.875 19.871 19.000 -0.007 0.000 1.274 280 A HN 0.428 nan 8.150 nan 0.000 0.410 281 F N 1.557 121.492 119.950 -0.024 0.000 2.492 281 F HA 0.829 5.356 4.527 -0.000 0.000 0.327 281 F C -1.334 174.473 175.800 0.011 0.000 1.079 281 F CA -1.635 56.343 58.000 -0.036 0.000 0.967 281 F CB 1.595 40.560 39.000 -0.057 0.000 1.169 281 F HN 0.502 nan 8.300 nan 0.000 0.472 282 F N 6.792 126.042 119.950 -1.165 0.000 2.839 282 F HA 0.448 4.975 4.527 -0.000 0.000 0.344 282 F C -2.734 172.289 175.800 -1.295 0.000 1.242 282 F CA -1.963 55.376 58.000 -1.102 0.000 1.091 282 F CB 1.259 39.847 39.000 -0.688 0.000 1.374 282 F HN 0.292 nan 8.300 nan 0.000 0.553 283 P HA 0.199 nan 4.420 nan 0.000 0.265 283 P C 0.570 177.316 177.300 -0.923 0.000 1.187 283 P CA 1.850 64.207 63.100 -1.239 0.000 0.766 283 P CB 0.692 31.482 31.700 -1.517 0.000 0.820 284 G N 1.202 109.677 108.800 -0.542 0.000 2.189 284 G HA2 -0.235 3.725 3.960 0.000 0.000 0.267 284 G HA3 -0.235 3.725 3.960 0.000 0.000 0.267 284 G C 0.324 175.132 174.900 -0.154 0.000 0.975 284 G CA 0.533 45.467 45.100 -0.277 0.000 0.644 284 G HN 0.873 nan 8.290 nan 0.000 0.537 285 S N -1.161 114.434 115.700 -0.175 0.000 2.726 285 S HA 0.688 5.158 4.470 0.000 0.000 0.308 285 S C 0.466 174.951 174.600 -0.192 0.000 1.115 285 S CA -0.355 57.754 58.200 -0.152 0.000 0.965 285 S CB 1.586 64.695 63.200 -0.152 0.000 1.145 285 S HN 0.055 nan 8.310 nan 0.000 0.532 286 N N 0.782 119.332 118.700 -0.250 0.000 2.295 286 N HA 0.153 4.893 4.740 0.000 0.000 0.221 286 N C -0.509 174.848 175.510 -0.254 0.000 1.129 286 N CA 0.039 52.924 53.050 -0.276 0.000 0.836 286 N CB 0.109 38.328 38.487 -0.447 0.000 1.040 286 N HN 0.575 nan 8.380 nan 0.000 0.494 287 T N 0.892 115.311 114.554 -0.224 0.000 2.831 287 T HA 0.064 4.415 4.350 0.000 0.000 0.291 287 T C 1.768 176.403 174.700 -0.107 0.000 0.981 287 T CA 0.117 62.104 62.100 -0.189 0.000 1.174 287 T CB 0.881 69.627 68.868 -0.203 0.000 0.929 287 T HN 0.124 nan 8.240 nan 0.000 0.532 288 V N 0.871 120.727 119.914 -0.097 0.000 3.359 288 V HA 0.759 4.879 4.120 0.000 0.000 0.245 288 V C 0.593 176.667 176.094 -0.034 0.000 1.247 288 V CA 0.412 62.683 62.300 -0.048 0.000 1.145 288 V CB -0.435 31.355 31.823 -0.055 0.000 0.906 288 V HN 0.917 nan 8.190 nan 0.000 0.464 289 A N 1.301 124.086 122.820 -0.059 0.000 2.588 289 A HA 0.815 5.135 4.320 0.000 0.000 0.290 289 A C -1.362 176.180 177.584 -0.070 0.000 1.136 289 A CA -0.194 51.813 52.037 -0.050 0.000 0.681 289 A CB 1.407 20.377 19.000 -0.050 0.000 1.282 289 A HN 0.674 nan 8.150 nan 0.000 0.421 290 N N -0.339 118.325 118.700 -0.061 0.000 2.405 290 N HA 0.504 5.244 4.740 0.000 0.000 0.274 290 N C 0.013 175.459 175.510 -0.107 0.000 1.170 290 N CA -0.027 52.983 53.050 -0.065 0.000 0.848 290 N CB 1.540 40.017 38.487 -0.017 0.000 1.629 290 N HN 0.906 nan 8.380 nan 0.000 0.481 291 G N 0.190 108.924 108.800 -0.110 0.000 3.372 291 G HA2 0.210 4.170 3.960 0.000 0.000 0.178 291 G HA3 0.210 4.170 3.960 0.000 0.000 0.178 291 G C -0.726 173.978 174.900 -0.328 0.000 1.817 291 G CA 0.040 45.029 45.100 -0.186 0.000 0.996 291 G HN 0.693 nan 8.290 nan 0.000 0.559 292 H N -1.137 117.977 119.070 0.072 0.000 2.379 292 H HA 0.501 5.057 4.556 0.000 0.000 0.229 292 H C 0.679 176.170 175.328 0.271 0.000 1.423 292 H CA 0.223 56.364 56.048 0.154 0.000 1.375 292 H CB 0.783 30.665 29.762 0.199 0.000 1.592 292 H HN 0.839 nan 8.280 nan 0.000 0.507 293 G N 0.582 109.578 108.800 0.327 0.000 2.485 293 G HA2 -0.147 3.813 3.960 0.000 0.000 0.181 293 G HA3 -0.147 3.813 3.960 0.000 0.000 0.181 293 G C -0.449 174.599 174.900 0.247 0.000 0.999 293 G CA -0.553 44.752 45.100 0.341 0.000 0.721 293 G HN 0.322 nan 8.290 nan 0.000 0.486 294 L N 1.517 122.836 121.223 0.159 0.000 2.436 294 L HA 0.685 5.025 4.340 0.000 0.000 0.268 294 L C 0.171 177.022 176.870 -0.032 0.000 0.974 294 L CA -0.974 53.913 54.840 0.079 0.000 0.826 294 L CB 2.170 44.284 42.059 0.091 0.000 1.291 294 L HN 0.013 nan 8.230 nan 0.000 0.406 295 L N 3.044 124.159 121.223 -0.180 0.000 2.416 295 L HA 0.454 4.794 4.340 0.000 0.000 0.262 295 L C -0.627 176.155 176.870 -0.147 0.000 1.093 295 L CA -0.790 53.912 54.840 -0.230 0.000 0.801 295 L CB 1.099 42.895 42.059 -0.438 0.000 1.191 295 L HN 0.343 nan 8.230 nan 0.000 0.459 296 L N 2.885 124.024 121.223 -0.140 0.000 2.295 296 L HA 0.486 4.826 4.340 0.000 0.000 0.281 296 L C -0.615 176.162 176.870 -0.156 0.000 1.018 296 L CA -0.139 54.633 54.840 -0.113 0.000 0.841 296 L CB 0.870 42.876 42.059 -0.089 0.000 1.218 296 L HN 0.598 nan 8.230 nan 0.000 0.424 297 M N 5.181 124.676 119.600 -0.176 0.000 2.227 297 M HA 0.458 4.938 4.480 0.000 0.000 0.335 297 M C -0.033 176.030 176.300 -0.396 0.000 1.053 297 M CA -0.279 54.839 55.300 -0.303 0.000 0.973 297 M CB 2.081 34.480 32.600 -0.335 0.000 1.623 297 M HN 0.373 nan 8.290 nan 0.000 0.434 298 R N 2.937 123.189 120.500 -0.413 0.000 2.215 298 R HA 0.312 4.652 4.340 0.000 0.000 0.337 298 R C -1.690 174.375 176.300 -0.391 0.000 1.010 298 R CA -0.298 55.619 56.100 -0.304 0.000 0.871 298 R CB 0.538 30.740 30.300 -0.163 0.000 1.134 298 R HN 0.581 nan 8.270 nan 0.000 0.477 299 Y N 3.996 124.271 120.300 -0.042 0.000 2.594 299 Y HA 0.207 4.757 4.550 0.000 0.000 0.342 299 Y C 1.526 177.408 175.900 -0.030 0.000 1.010 299 Y CA 0.553 58.631 58.100 -0.036 0.000 1.270 299 Y CB 1.169 39.606 38.460 -0.038 0.000 1.125 299 Y HN 1.005 nan 8.280 nan 0.000 0.513 300 G N 2.004 110.844 108.800 0.067 0.000 3.523 300 G HA2 -0.450 3.510 3.960 0.000 0.000 0.361 300 G HA3 -0.450 3.510 3.960 0.000 0.000 0.361 300 G C 1.315 176.229 174.900 0.022 0.000 1.349 300 G CA 1.386 46.508 45.100 0.036 0.000 1.173 300 G HN 0.825 nan 8.290 nan 0.000 0.709 301 S N -0.657 115.062 115.700 0.032 0.000 2.568 301 S HA 0.654 5.124 4.470 0.000 0.000 0.232 301 S C 0.361 174.976 174.600 0.024 0.000 0.975 301 S CA 0.823 59.033 58.200 0.018 0.000 0.949 301 S CB 0.830 64.036 63.200 0.010 0.000 0.829 301 S HN 0.832 nan 8.310 nan 0.000 0.479 302 S N 2.561 118.296 115.700 0.057 0.000 2.500 302 S HA 0.480 4.950 4.470 0.000 0.000 0.301 302 S C -0.792 173.864 174.600 0.093 0.000 1.092 302 S CA -0.905 57.340 58.200 0.074 0.000 1.030 302 S CB 1.514 64.770 63.200 0.093 0.000 1.031 302 S HN 0.626 nan 8.310 nan 0.000 0.483 303 E N 2.970 123.199 120.200 0.048 0.000 2.182 303 E HA 0.442 4.792 4.350 0.000 0.000 0.258 303 E C -1.193 175.424 176.600 0.027 0.000 0.879 303 E CA -0.665 55.746 56.400 0.018 0.000 0.754 303 E CB 0.729 30.411 29.700 -0.030 0.000 1.162 303 E HN 0.414 nan 8.360 nan 0.000 0.419 304 L N 3.144 124.418 121.223 0.085 0.000 2.331 304 L HA 0.247 4.587 4.340 0.000 0.000 0.278 304 L C 0.141 177.019 176.870 0.012 0.000 1.106 304 L CA -0.649 54.235 54.840 0.073 0.000 0.824 304 L CB 0.820 43.002 42.059 0.206 0.000 1.142 304 L HN 0.509 nan 8.230 nan 0.000 0.443 305 K N 2.633 123.032 120.400 -0.002 0.000 2.231 305 K HA 0.460 4.780 4.320 0.000 0.000 0.255 305 K C -0.007 176.676 176.600 0.138 0.000 1.108 305 K CA -0.036 56.275 56.287 0.041 0.000 0.997 305 K CB 0.610 33.129 32.500 0.031 0.000 1.549 305 K HN 0.726 nan 8.250 nan 0.000 0.419 306 G N 0.885 109.730 108.800 0.075 0.000 3.159 306 G HA2 0.248 4.208 3.960 0.000 0.000 0.150 306 G HA3 0.248 4.208 3.960 0.000 0.000 0.150 306 G C -1.395 173.527 174.900 0.038 0.000 1.193 306 G CA -0.328 44.835 45.100 0.105 0.000 1.177 306 G HN 0.505 nan 8.290 nan 0.000 0.635 307 H N -1.591 117.470 119.070 -0.015 0.000 3.014 307 H HA 0.603 5.159 4.556 0.000 0.000 0.337 307 H C -1.088 174.171 175.328 -0.115 0.000 1.320 307 H CA -0.723 55.273 56.048 -0.086 0.000 1.128 307 H CB 2.211 31.931 29.762 -0.069 0.000 1.862 307 H HN 0.580 nan 8.280 nan 0.000 0.536 308 L N 0.595 121.830 121.223 0.021 0.000 2.329 308 L HA 0.867 5.207 4.340 0.000 0.000 0.279 308 L C -0.298 176.540 176.870 -0.053 0.000 1.014 308 L CA -0.735 54.069 54.840 -0.061 0.000 0.814 308 L CB 1.803 43.745 42.059 -0.196 0.000 1.257 308 L HN 0.612 nan 8.230 nan 0.000 0.424 309 G N 2.567 111.345 108.800 -0.036 0.000 2.370 309 G HA2 0.572 4.532 3.960 0.000 0.000 0.317 309 G HA3 0.572 4.532 3.960 0.000 0.000 0.317 309 G C -1.016 173.878 174.900 -0.010 0.000 1.162 309 G CA -0.402 44.673 45.100 -0.040 0.000 0.922 309 G HN 0.714 nan 8.290 nan 0.000 0.454 310 Q N 1.214 121.003 119.800 -0.019 0.000 2.309 310 Q HA 0.635 4.975 4.340 0.000 0.000 0.270 310 Q C -1.161 174.802 176.000 -0.062 0.000 1.023 310 Q CA -0.395 55.407 55.803 -0.001 0.000 0.758 310 Q CB 2.690 31.455 28.738 0.045 0.000 1.247 310 Q HN 0.579 nan 8.270 nan 0.000 0.455 311 I N 2.816 123.352 120.570 -0.057 0.000 2.743 311 I HA 0.335 4.505 4.170 0.000 0.000 0.292 311 I C -2.602 173.457 176.117 -0.096 0.000 1.343 311 I CA -2.476 58.745 61.300 -0.132 0.000 1.038 311 I CB 2.630 40.576 38.000 -0.091 0.000 1.311 311 I HN 0.389 nan 8.210 nan 0.000 0.426 312 P HA 0.161 nan 4.420 nan 0.000 0.250 312 P C 0.454 177.624 177.300 -0.217 0.000 1.161 312 P CA 1.151 64.193 63.100 -0.097 0.000 0.863 312 P CB 0.053 31.781 31.700 0.047 0.000 0.827 313 G N 2.545 111.238 108.800 -0.179 0.000 2.541 313 G HA2 -0.132 3.828 3.960 0.000 0.000 0.201 313 G HA3 -0.132 3.828 3.960 0.000 0.000 0.201 313 G C -0.220 174.687 174.900 0.012 0.000 1.026 313 G CA -0.478 44.497 45.100 -0.208 0.000 0.687 313 G HN 0.606 nan 8.290 nan 0.000 0.492 314 H N 0.727 119.860 119.070 0.106 0.000 2.547 314 H HA 0.621 5.177 4.556 0.000 0.000 0.342 314 H C -0.988 174.399 175.328 0.098 0.000 1.048 314 H CA -0.370 55.785 56.048 0.180 0.000 1.204 314 H CB 1.996 31.937 29.762 0.298 0.000 1.493 314 H HN 0.102 nan 8.280 nan 0.000 0.511 315 T N 2.695 117.371 114.554 0.203 0.000 2.864 315 T HA 0.256 4.606 4.350 0.000 0.000 0.310 315 T C -0.086 174.634 174.700 0.033 0.000 1.040 315 T CA -0.922 61.240 62.100 0.103 0.000 0.977 315 T CB 0.683 69.612 68.868 0.103 0.000 0.976 315 T HN 0.667 nan 8.240 nan 0.000 0.459 316 S N 3.212 118.915 115.700 0.005 0.000 2.722 316 S HA 0.844 5.314 4.470 0.000 0.000 0.292 316 S C -0.541 174.049 174.600 -0.017 0.000 1.135 316 S CA -0.990 57.182 58.200 -0.046 0.000 1.003 316 S CB 1.112 64.272 63.200 -0.066 0.000 1.067 316 S HN 0.506 nan 8.310 nan 0.000 0.546 317 I N 1.524 122.080 120.570 -0.023 0.000 2.534 317 I HA 0.339 4.509 4.170 0.000 0.000 0.286 317 I C -0.638 175.489 176.117 0.017 0.000 1.094 317 I CA -0.288 61.021 61.300 0.015 0.000 1.055 317 I CB 1.645 39.663 38.000 0.031 0.000 1.225 317 I HN 0.845 nan 8.210 nan 0.000 0.435 318 M N 4.736 124.369 119.600 0.055 0.000 2.706 318 M HA 0.869 5.349 4.480 0.000 0.000 0.304 318 M C -0.052 176.306 176.300 0.097 0.000 1.217 318 M CA 0.217 55.564 55.300 0.079 0.000 0.922 318 M CB 2.480 35.147 32.600 0.111 0.000 1.637 318 M HN 0.718 nan 8.290 nan 0.000 0.492 319 G N 1.960 110.833 108.800 0.122 0.000 2.402 319 G HA2 0.014 3.974 3.960 0.000 0.000 0.666 319 G HA3 0.014 3.974 3.960 0.000 0.000 0.666 319 G C -1.943 173.011 174.900 0.089 0.000 1.402 319 G CA -0.964 44.226 45.100 0.151 0.000 0.920 319 G HN 0.902 nan 8.290 nan 0.000 0.651 320 R N 0.934 121.444 120.500 0.018 0.000 2.265 320 R HA 0.437 4.777 4.340 0.000 0.000 0.319 320 R C -0.767 175.390 176.300 -0.238 0.000 1.006 320 R CA -0.654 55.306 56.100 -0.233 0.000 0.880 320 R CB 1.029 30.896 30.300 -0.722 0.000 1.077 320 R HN 0.550 nan 8.270 nan 0.000 0.454 321 D N 3.119 123.429 120.400 -0.149 0.000 2.383 321 D HA -0.011 4.629 4.640 0.000 0.000 0.252 321 D C 0.573 176.784 176.300 -0.148 0.000 1.166 321 D CA 0.133 54.070 54.000 -0.106 0.000 0.879 321 D CB 1.305 42.064 40.800 -0.068 0.000 1.164 321 D HN 0.496 nan 8.370 nan 0.000 0.462 322 E N 2.272 122.396 120.200 -0.127 0.000 2.077 322 E HA -0.150 4.200 4.350 0.000 0.000 0.193 322 E C 1.575 178.123 176.600 -0.088 0.000 0.989 322 E CA 1.107 57.433 56.400 -0.124 0.000 0.800 322 E CB 0.149 29.794 29.700 -0.092 0.000 0.746 322 E HN 0.526 nan 8.360 nan 0.000 0.452 323 E N -0.315 119.848 120.200 -0.062 0.000 2.007 323 E HA -0.155 4.195 4.350 0.000 0.000 0.194 323 E C 2.248 178.818 176.600 -0.050 0.000 0.999 323 E CA 2.012 58.385 56.400 -0.045 0.000 0.811 323 E CB -0.899 28.783 29.700 -0.029 0.000 0.762 323 E HN 0.466 nan 8.360 nan 0.000 0.450 324 T N -2.922 111.599 114.554 -0.055 0.000 3.054 324 T HA 0.252 4.602 4.350 0.000 0.000 0.259 324 T C 1.607 176.269 174.700 -0.064 0.000 1.092 324 T CA 1.002 63.070 62.100 -0.054 0.000 1.121 324 T CB 0.211 69.048 68.868 -0.052 0.000 0.912 324 T HN 0.377 nan 8.240 nan 0.000 0.489 325 G N 1.484 110.232 108.800 -0.087 0.000 2.179 325 G HA2 -0.092 3.868 3.960 0.000 0.000 0.260 325 G HA3 -0.092 3.868 3.960 0.000 0.000 0.260 325 G C 0.318 175.154 174.900 -0.106 0.000 0.977 325 G CA -0.057 44.979 45.100 -0.107 0.000 0.641 325 G HN 1.262 nan 8.290 nan 0.000 0.533 326 A N 0.306 123.073 122.820 -0.090 0.000 2.484 326 A HA 0.691 5.011 4.320 0.000 0.000 0.268 326 A C 0.851 178.390 177.584 -0.074 0.000 1.114 326 A CA 1.119 53.113 52.037 -0.071 0.000 0.780 326 A CB 0.266 19.227 19.000 -0.065 0.000 1.061 326 A HN 2.040 nan 8.150 nan 0.000 0.505 327 A N 3.624 126.418 122.820 -0.043 0.000 2.294 327 A HA 0.557 4.877 4.320 0.000 0.000 0.316 327 A C -0.033 177.559 177.584 0.014 0.000 1.359 327 A CA -0.455 51.582 52.037 0.001 0.000 0.956 327 A CB -0.456 18.576 19.000 0.053 0.000 1.155 327 A HN 1.609 nan 8.150 nan 0.000 0.544 328 L N 0.687 121.916 121.223 0.011 0.000 2.271 328 L HA 1.076 5.416 4.340 0.000 0.000 0.265 328 L C -0.567 176.310 176.870 0.013 0.000 1.013 328 L CA -1.128 53.709 54.840 -0.005 0.000 0.820 328 L CB 1.644 43.678 42.059 -0.042 0.000 1.352 328 L HN 0.497 nan 8.230 nan 0.000 0.443 329 M N 2.182 121.772 119.600 -0.016 0.000 2.265 329 M HA 0.525 5.005 4.480 0.000 0.000 0.251 329 M C -2.422 173.825 176.300 -0.088 0.000 1.005 329 M CA -0.374 54.907 55.300 -0.031 0.000 0.998 329 M CB 1.489 34.087 32.600 -0.005 0.000 2.070 329 M HN 0.737 nan 8.290 nan 0.000 0.476 330 L N 6.734 127.895 121.223 -0.103 0.000 2.316 330 L HA 0.758 5.098 4.340 0.000 0.000 0.280 330 L C -1.637 175.130 176.870 -0.173 0.000 1.006 330 L CA -0.369 54.391 54.840 -0.133 0.000 0.836 330 L CB 0.769 42.764 42.059 -0.107 0.000 1.221 330 L HN 0.821 nan 8.230 nan 0.000 0.418 331 I N 4.712 125.108 120.570 -0.290 0.000 2.359 331 I HA 0.339 4.510 4.170 0.000 0.000 0.284 331 I C -0.213 175.770 176.117 -0.222 0.000 1.018 331 I CA -0.630 60.441 61.300 -0.381 0.000 1.173 331 I CB 1.330 38.781 38.000 -0.915 0.000 1.326 331 I HN 0.595 nan 8.210 nan 0.000 0.462 335 G N 0.513 109.478 108.800 0.276 0.000 2.687 335 G HA2 0.943 4.903 3.960 0.000 0.000 0.291 335 G HA3 0.943 4.903 3.960 0.000 0.000 0.291 335 G C -1.561 173.479 174.900 0.233 0.000 1.420 335 G CA 0.032 45.254 45.100 0.203 0.000 0.796 335 G HN 1.189 nan 8.290 nan 0.000 0.485 336 A N -1.695 121.225 122.820 0.166 0.000 2.609 336 A HA 0.806 5.126 4.320 0.000 0.000 0.291 336 A C 0.597 178.221 177.584 0.067 0.000 1.096 336 A CA 0.355 52.485 52.037 0.156 0.000 0.684 336 A CB 1.249 20.380 19.000 0.218 0.000 1.282 336 A HN 1.903 nan 8.150 nan 0.000 0.412 337 G N -0.731 108.097 108.800 0.047 0.000 2.887 337 G HA2 0.332 4.292 3.960 0.000 0.000 0.211 337 G HA3 0.332 4.292 3.960 0.000 0.000 0.211 337 G C -0.011 174.817 174.900 -0.121 0.000 1.152 337 G CA 0.792 45.873 45.100 -0.033 0.000 0.769 337 G HN 0.672 nan 8.290 nan 0.000 0.541 338 D N -1.225 119.134 120.400 -0.069 0.000 2.228 338 D HA 0.405 5.045 4.640 0.000 0.000 0.247 338 D C 0.599 176.849 176.300 -0.083 0.000 0.995 338 D CA -1.059 52.875 54.000 -0.109 0.000 0.903 338 D CB 1.263 42.061 40.800 -0.003 0.000 1.205 338 D HN -0.126 nan 8.370 nan 0.000 0.459 339 F N 0.744 120.672 119.950 -0.036 0.000 2.259 339 F HA -0.030 4.497 4.527 0.000 0.000 0.298 339 F C 2.164 177.913 175.800 -0.085 0.000 1.088 339 F CA 0.765 58.725 58.000 -0.066 0.000 1.358 339 F CB -0.163 38.779 39.000 -0.096 0.000 1.040 339 F HN 0.452 nan 8.300 nan 0.000 0.505 340 E N -0.592 119.667 120.200 0.099 0.000 2.285 340 E HA -0.044 4.306 4.350 0.000 0.000 0.194 340 E C 1.104 177.636 176.600 -0.113 0.000 0.997 340 E CA 0.293 56.674 56.400 -0.031 0.000 0.845 340 E CB -0.624 29.074 29.700 -0.003 0.000 0.782 340 E HN 0.131 nan 8.360 nan 0.000 0.491 341 S N 0.229 115.935 115.700 0.011 0.000 2.546 341 S HA -0.001 4.469 4.470 0.000 0.000 0.290 341 S C 0.586 175.210 174.600 0.039 0.000 1.290 341 S CA -0.417 57.845 58.200 0.103 0.000 1.069 341 S CB 0.055 63.367 63.200 0.188 0.000 0.846 341 S HN 0.043 nan 8.310 nan 0.000 0.495 342 F N 3.669 123.657 119.950 0.063 0.000 2.546 342 F HA 0.035 4.562 4.527 0.000 0.000 0.298 342 F C 1.115 176.812 175.800 -0.171 0.000 1.120 342 F CA 0.769 58.722 58.000 -0.079 0.000 1.456 342 F CB -0.200 38.693 39.000 -0.179 0.000 1.088 342 F HN 0.709 nan 8.300 nan 0.000 0.572 343 Y N -1.787 118.587 120.300 0.124 0.000 2.544 343 Y HA -0.000 4.550 4.550 0.000 0.000 0.286 343 Y C 1.741 177.676 175.900 0.059 0.000 1.141 343 Y CA 0.251 58.373 58.100 0.038 0.000 1.299 343 Y CB 0.070 38.509 38.460 -0.036 0.000 1.030 343 Y HN 0.035 nan 8.280 nan 0.000 0.543 344 L N -0.549 120.779 121.223 0.174 0.000 2.541 344 L HA 0.155 4.495 4.340 0.000 0.000 0.187 344 L C 2.174 179.091 176.870 0.077 0.000 1.098 344 L CA 1.050 55.967 54.840 0.127 0.000 0.846 344 L CB -0.541 41.598 42.059 0.133 0.000 1.151 344 L HN -0.137 nan 8.230 nan 0.000 0.492 345 K N -0.442 119.978 120.400 0.032 0.000 2.103 345 K HA -0.121 4.199 4.320 0.000 0.000 0.207 345 K C 1.672 178.267 176.600 -0.008 0.000 1.048 345 K CA 1.432 57.703 56.287 -0.026 0.000 0.930 345 K CB -0.473 31.939 32.500 -0.146 0.000 0.716 345 K HN 0.434 nan 8.250 nan 0.000 0.444 346 G N 0.389 109.198 108.800 0.014 0.000 2.708 346 G HA2 -0.155 3.805 3.960 0.000 0.000 0.210 346 G HA3 -0.155 3.805 3.960 0.000 0.000 0.210 346 G C 1.208 176.131 174.900 0.038 0.000 1.141 346 G CA 0.366 45.501 45.100 0.059 0.000 0.788 346 G HN 0.267 nan 8.290 nan 0.000 0.531 347 V N 0.883 120.820 119.914 0.039 0.000 2.913 347 V HA -0.116 4.004 4.120 0.000 0.000 0.260 347 V C 2.093 178.212 176.094 0.041 0.000 1.098 347 V CA 1.622 63.941 62.300 0.032 0.000 1.121 347 V CB -0.349 31.497 31.823 0.038 0.000 0.714 347 V HN 0.375 nan 8.190 nan 0.000 0.487 348 N N 0.149 118.902 118.700 0.089 0.000 2.396 348 N HA -0.115 4.625 4.740 0.000 0.000 0.180 348 N C 1.636 177.198 175.510 0.087 0.000 1.028 348 N CA 1.241 54.411 53.050 0.200 0.000 0.893 348 N CB 0.029 38.667 38.487 0.253 0.000 0.967 348 N HN 0.636 nan 8.380 nan 0.000 0.440 349 E N 0.613 120.838 120.200 0.041 0.000 2.076 349 E HA -0.043 4.307 4.350 0.000 0.000 0.190 349 E C -0.855 175.719 176.600 -0.044 0.000 0.979 349 E CA 0.681 57.089 56.400 0.012 0.000 0.807 349 E CB -0.684 29.033 29.700 0.029 0.000 0.761 349 E HN 0.337 nan 8.360 nan 0.000 0.454 350 P HA -0.106 nan 4.420 nan 0.000 0.225 350 P C 1.005 178.223 177.300 -0.137 0.000 1.148 350 P CA 1.029 64.080 63.100 -0.082 0.000 0.779 350 P CB 0.169 31.827 31.700 -0.070 0.000 0.780 351 V N -0.155 119.631 119.914 -0.213 0.000 2.575 351 V HA -0.064 4.056 4.120 0.000 0.000 0.242 351 V C 2.389 178.223 176.094 -0.432 0.000 1.045 351 V CA 1.560 63.622 62.300 -0.396 0.000 1.065 351 V CB -1.187 30.234 31.823 -0.670 0.000 0.717 351 V HN 0.065 nan 8.190 nan 0.000 0.467 352 D N 0.642 120.852 120.400 -0.316 0.000 2.117 352 D HA -0.169 4.471 4.640 0.000 0.000 0.197 352 D C 2.329 178.582 176.300 -0.080 0.000 0.987 352 D CA 1.355 55.282 54.000 -0.121 0.000 0.829 352 D CB 0.052 40.883 40.800 0.052 0.000 0.961 352 D HN 0.215 nan 8.370 nan 0.000 0.460 353 R N -0.576 119.877 120.500 -0.078 0.000 2.240 353 R HA 0.127 4.467 4.340 0.000 0.000 0.203 353 R C 0.696 176.953 176.300 -0.071 0.000 1.011 353 R CA 0.009 56.074 56.100 -0.058 0.000 1.007 353 R CB 0.345 30.618 30.300 -0.045 0.000 0.911 353 R HN -0.011 nan 8.270 nan 0.000 0.468 357 A N 0.972 123.766 122.820 -0.043 0.000 2.016 357 A HA 0.049 4.369 4.320 0.000 0.000 0.217 357 A C 1.956 179.518 177.584 -0.036 0.000 1.162 357 A CA 0.862 52.877 52.037 -0.037 0.000 0.662 357 A CB -0.358 18.618 19.000 -0.041 0.000 0.812 357 A HN 0.186 nan 8.150 nan 0.000 0.450 358 I N -0.748 119.797 120.570 -0.041 0.000 2.406 358 I HA -0.144 4.026 4.170 0.000 0.000 0.249 358 I C 2.355 178.452 176.117 -0.033 0.000 1.122 358 I CA 1.147 62.424 61.300 -0.038 0.000 1.431 358 I CB -0.170 37.803 38.000 -0.046 0.000 1.087 358 I HN 0.268 nan 8.210 nan 0.000 0.424 359 K N 1.586 121.967 120.400 -0.033 0.000 2.044 359 K HA -0.249 4.071 4.320 0.000 0.000 0.210 359 K C 1.706 178.293 176.600 -0.022 0.000 1.049 359 K CA 2.320 58.591 56.287 -0.026 0.000 0.927 359 K CB -0.203 32.282 32.500 -0.024 0.000 0.713 359 K HN 0.435 nan 8.250 nan 0.000 0.443 360 N N 0.238 118.925 118.700 -0.022 0.000 2.216 360 N HA -0.105 4.635 4.740 0.000 0.000 0.183 360 N C 0.979 176.478 175.510 -0.018 0.000 1.017 360 N CA 0.322 53.361 53.050 -0.018 0.000 0.861 360 N CB 0.015 38.491 38.487 -0.018 0.000 0.986 360 N HN 0.106 nan 8.380 nan 0.000 0.428 361 S N 0.000 115.688 115.700 -0.020 0.000 2.498 361 S HA 0.000 4.470 4.470 0.000 0.000 0.327 361 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 361 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517