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 3dzj_1_B DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFA TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VQVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.227 176.300 -0.121 0.000 0.893 45 R CA 0.000 55.940 56.100 -0.267 0.000 0.921 45 R CB 0.000 29.939 30.300 -0.602 0.000 0.687 46 W N 1.216 122.512 121.300 -0.005 0.000 3.220 46 W HA 0.520 5.171 4.660 -0.015 0.000 0.328 46 W C -0.221 176.293 176.519 -0.009 0.000 1.205 46 W CA -0.708 56.635 57.345 -0.004 0.000 1.773 46 W CB 0.437 29.895 29.460 -0.004 0.000 1.086 46 W HN -0.026 nan 8.180 nan 0.000 0.622 47 R N 2.155 122.454 120.500 -0.335 0.000 2.532 47 R HA 0.377 4.709 4.340 -0.013 0.000 0.295 47 R C -0.438 175.768 176.300 -0.157 0.000 0.968 47 R CA -0.552 55.417 56.100 -0.218 0.000 0.916 47 R CB 1.747 31.808 30.300 -0.398 0.000 1.124 47 R HN 0.208 nan 8.270 nan 0.000 0.463 48 Q N 0.093 119.838 119.800 -0.093 0.000 2.306 48 Q HA 0.274 4.606 4.340 -0.013 0.000 0.265 48 Q C 0.537 176.420 176.000 -0.195 0.000 1.022 48 Q CA -0.529 55.214 55.803 -0.101 0.000 0.853 48 Q CB 2.089 30.816 28.738 -0.018 0.000 1.327 48 Q HN 0.512 nan 8.270 nan 0.000 0.449 49 T N 0.326 114.685 114.554 -0.325 0.000 2.857 49 T HA -0.056 4.286 4.350 -0.013 0.000 0.266 49 T C -0.150 174.059 174.700 -0.819 0.000 1.048 49 T CA 1.218 62.893 62.100 -0.709 0.000 1.139 49 T CB 0.053 68.320 68.868 -1.000 0.000 0.874 49 T HN 0.451 nan 8.240 nan 0.000 0.455 50 W N -0.585 120.712 121.300 -0.006 0.000 2.929 50 W HA 0.526 5.175 4.660 -0.019 0.000 0.345 50 W C 1.058 177.580 176.519 0.005 0.000 1.151 50 W CA -0.952 56.392 57.345 -0.002 0.000 1.111 50 W CB 1.256 30.708 29.460 -0.013 0.000 1.449 50 W HN -0.335 nan 8.180 nan 0.000 0.572 51 S N 0.070 115.950 115.700 0.299 0.000 2.501 51 S HA 0.145 4.608 4.470 -0.013 0.000 0.220 51 S C 0.619 175.299 174.600 0.135 0.000 0.997 51 S CA 0.307 58.606 58.200 0.164 0.000 0.919 51 S CB -0.091 63.189 63.200 0.133 0.000 0.778 51 S HN 0.537 nan 8.310 nan 0.000 0.523 52 G N 1.928 110.814 108.800 0.144 0.000 2.488 52 G HA2 0.546 4.498 3.960 -0.013 0.000 0.318 52 G HA3 0.546 4.498 3.960 -0.013 0.000 0.318 52 G C -3.128 171.816 174.900 0.073 0.000 1.188 52 G CA -1.766 43.382 45.100 0.080 0.000 0.944 52 G HN 0.021 nan 8.290 nan 0.000 0.495 53 P HA 0.187 nan 4.420 nan 0.000 0.267 53 P C 0.682 178.001 177.300 0.033 0.000 1.200 53 P CA 0.158 63.286 63.100 0.045 0.000 0.772 53 P CB 0.844 32.565 31.700 0.034 0.000 0.855 54 G N 1.149 109.984 108.800 0.059 0.000 2.563 54 G HA2 0.248 4.201 3.960 -0.013 0.000 0.283 54 G HA3 0.248 4.201 3.960 -0.013 0.000 0.283 54 G C -0.492 174.416 174.900 0.013 0.000 1.309 54 G CA -0.358 44.773 45.100 0.052 0.000 1.022 54 G HN 0.380 nan 8.290 nan 0.000 0.501 55 T N 1.065 115.591 114.554 -0.047 0.000 2.934 55 T HA 0.216 4.558 4.350 -0.013 0.000 0.306 55 T C 0.797 175.586 174.700 0.148 0.000 1.042 55 T CA 0.363 62.397 62.100 -0.110 0.000 1.145 55 T CB 0.236 68.858 68.868 -0.409 0.000 0.982 55 T HN 0.473 nan 8.240 nan 0.000 0.544 56 T N 4.669 119.315 114.554 0.152 0.000 2.934 56 T HA 0.098 4.440 4.350 -0.013 0.000 0.306 56 T C 0.816 175.728 174.700 0.354 0.000 1.042 56 T CA -0.413 61.834 62.100 0.246 0.000 1.145 56 T CB 0.158 69.190 68.868 0.273 0.000 0.982 56 T HN 0.603 nan 8.240 nan 0.000 0.544 57 K N 2.822 123.365 120.400 0.237 0.000 2.527 57 K HA 0.032 4.344 4.320 -0.013 0.000 0.278 57 K C 0.107 176.794 176.600 0.146 0.000 0.981 57 K CA -0.212 56.157 56.287 0.137 0.000 1.009 57 K CB 0.253 32.767 32.500 0.024 0.000 0.895 57 K HN 0.616 nan 8.250 nan 0.000 0.493 58 R N 0.724 121.270 120.500 0.078 0.000 3.516 58 R HA -0.239 4.093 4.340 -0.013 0.000 0.271 58 R C 0.489 176.846 176.300 0.094 0.000 1.098 58 R CA 0.617 56.749 56.100 0.052 0.000 0.732 58 R CB -2.175 28.113 30.300 -0.021 0.000 1.152 58 R HN 0.759 nan 8.270 nan 0.000 0.455 59 F N 1.590 121.606 119.950 0.110 0.000 2.065 59 F HA -0.116 4.404 4.527 -0.011 0.000 0.298 59 F C -0.631 175.010 175.800 -0.265 0.000 1.112 59 F CA 1.782 59.786 58.000 0.006 0.000 1.212 59 F CB -0.748 38.327 39.000 0.124 0.000 0.975 59 F HN 0.021 nan 8.300 nan 0.000 0.476 60 P HA -0.187 nan 4.420 nan 0.000 0.214 60 P C 1.321 178.041 177.300 -0.966 0.000 1.163 60 P CA 2.337 64.724 63.100 -1.188 0.000 0.889 60 P CB -0.057 31.290 31.700 -0.589 0.000 0.790 61 E N -1.180 118.723 120.200 -0.496 0.000 2.085 61 E HA -0.134 4.208 4.350 -0.013 0.000 0.194 61 E C 1.988 178.393 176.600 -0.324 0.000 0.994 61 E CA 1.704 57.895 56.400 -0.349 0.000 0.801 61 E CB -1.197 28.386 29.700 -0.194 0.000 0.743 61 E HN 0.236 nan 8.360 nan 0.000 0.453 62 T N 0.155 114.520 114.554 -0.315 0.000 2.737 62 T HA -0.120 4.223 4.350 -0.013 0.000 0.265 62 T C 2.035 176.543 174.700 -0.320 0.000 1.038 62 T CA 1.180 63.130 62.100 -0.249 0.000 1.144 62 T CB -0.334 68.438 68.868 -0.160 0.000 0.866 62 T HN -0.032 nan 8.240 nan 0.000 0.434 63 V N 1.391 120.960 119.914 -0.576 0.000 2.287 63 V HA -0.129 3.983 4.120 -0.013 0.000 0.248 63 V C 2.428 178.353 176.094 -0.282 0.000 1.053 63 V CA 1.374 63.374 62.300 -0.501 0.000 1.027 63 V CB -0.664 30.688 31.823 -0.785 0.000 0.646 63 V HN 0.293 nan 8.190 nan 0.000 0.447 64 L N 0.557 121.548 121.223 -0.386 0.000 2.012 64 L HA -0.141 4.191 4.340 -0.013 0.000 0.210 64 L C 2.518 179.325 176.870 -0.104 0.000 1.073 64 L CA 2.411 57.122 54.840 -0.215 0.000 0.748 64 L CB -0.948 40.934 42.059 -0.294 0.000 0.891 64 L HN 0.256 nan 8.230 nan 0.000 0.431 65 A N -0.707 122.043 122.820 -0.117 0.000 1.908 65 A HA -0.268 4.044 4.320 -0.013 0.000 0.218 65 A C 2.426 180.033 177.584 0.038 0.000 1.181 65 A CA 2.027 54.039 52.037 -0.041 0.000 0.627 65 A CB -0.600 18.368 19.000 -0.053 0.000 0.818 65 A HN 0.485 nan 8.150 nan 0.000 0.445 66 R N -1.401 119.128 120.500 0.048 0.000 2.096 66 R HA -0.154 4.178 4.340 -0.013 0.000 0.235 66 R C 2.392 178.862 176.300 0.283 0.000 1.127 66 R CA 1.419 57.652 56.100 0.221 0.000 0.968 66 R CB -0.832 29.560 30.300 0.152 0.000 0.861 66 R HN 0.692 nan 8.270 nan 0.000 0.440 67 c N 0.171 118.858 118.600 0.145 0.000 2.436 67 c HA -0.067 4.495 4.570 -0.013 0.000 0.277 67 c C 2.599 176.764 174.090 0.126 0.000 1.241 67 c CA 0.701 57.110 56.329 0.133 0.000 1.721 67 c CB -0.751 41.809 42.510 0.083 0.000 2.043 67 c HN 0.304 nan 8.230 nan 0.000 0.472 68 V N 1.356 121.318 119.914 0.080 0.000 2.282 68 V HA -0.278 3.834 4.120 -0.013 0.000 0.249 68 V C 2.627 178.763 176.094 0.070 0.000 1.057 68 V CA 2.547 64.882 62.300 0.059 0.000 1.032 68 V CB -0.905 30.935 31.823 0.028 0.000 0.645 68 V HN 0.626 nan 8.190 nan 0.000 0.447 69 K N -1.125 119.337 120.400 0.103 0.000 2.057 69 K HA -0.226 4.087 4.320 -0.013 0.000 0.206 69 K C 2.254 178.880 176.600 0.043 0.000 1.050 69 K CA 1.822 58.165 56.287 0.093 0.000 0.935 69 K CB -0.304 32.298 32.500 0.170 0.000 0.715 69 K HN 0.538 nan 8.250 nan 0.000 0.439 70 Y N 1.562 121.816 120.300 -0.077 0.000 2.145 70 Y HA -0.248 4.295 4.550 -0.012 0.000 0.286 70 Y C 2.459 178.337 175.900 -0.037 0.000 1.145 70 Y CA 2.437 60.405 58.100 -0.220 0.000 1.148 70 Y CB -0.459 37.785 38.460 -0.360 0.000 0.981 70 Y HN 0.272 nan 8.280 nan 0.000 0.507 71 T N -2.543 112.096 114.554 0.140 0.000 2.867 71 T HA -0.150 4.192 4.350 -0.013 0.000 0.268 71 T C 1.572 176.264 174.700 -0.015 0.000 1.057 71 T CA 1.492 63.635 62.100 0.071 0.000 1.136 71 T CB -0.421 68.485 68.868 0.063 0.000 0.874 71 T HN 0.479 nan 8.240 nan 0.000 0.466 72 E N 0.868 121.051 120.200 -0.029 0.000 2.077 72 E HA -0.018 4.325 4.350 -0.013 0.000 0.193 72 E C 2.049 178.571 176.600 -0.129 0.000 0.989 72 E CA 1.304 57.669 56.400 -0.058 0.000 0.800 72 E CB -0.281 29.397 29.700 -0.038 0.000 0.746 72 E HN 0.571 nan 8.360 nan 0.000 0.452 73 I N -0.390 120.047 120.570 -0.222 0.000 2.716 73 I HA -0.122 4.040 4.170 -0.013 0.000 0.259 73 I C 0.295 176.060 176.117 -0.586 0.000 1.172 73 I CA 0.697 61.755 61.300 -0.404 0.000 1.478 73 I CB 0.112 37.801 38.000 -0.517 0.000 1.104 73 I HN 0.017 nan 8.210 nan 0.000 0.439 74 H N 0.060 118.922 119.070 -0.346 0.000 2.645 74 H HA 0.215 4.764 4.556 -0.013 0.000 0.257 74 H C -1.967 173.290 175.328 -0.118 0.000 1.269 74 H CA -1.618 54.261 56.048 -0.281 0.000 1.409 74 H CB 0.609 30.073 29.762 -0.497 0.000 1.434 74 H HN -0.103 nan 8.280 nan 0.000 0.505 75 P HA -0.210 nan 4.420 nan 0.000 0.221 75 P C 1.465 178.813 177.300 0.079 0.000 1.145 75 P CA 1.004 64.121 63.100 0.029 0.000 0.795 75 P CB 0.439 32.147 31.700 0.014 0.000 0.775 76 E N -1.114 119.156 120.200 0.116 0.000 2.427 76 E HA -0.073 4.269 4.350 -0.013 0.000 0.196 76 E C 1.127 177.852 176.600 0.208 0.000 1.028 76 E CA 0.909 57.401 56.400 0.154 0.000 0.864 76 E CB -0.603 29.188 29.700 0.150 0.000 0.813 76 E HN 0.241 nan 8.360 nan 0.000 0.514 77 M N 0.689 120.375 119.600 0.144 0.000 2.475 77 M HA 0.215 4.687 4.480 -0.013 0.000 0.261 77 M C 1.194 177.390 176.300 -0.174 0.000 1.177 77 M CA 0.051 55.356 55.300 0.009 0.000 0.979 77 M CB -0.110 32.583 32.600 0.156 0.000 1.482 77 M HN 0.031 nan 8.290 nan 0.000 0.484 78 R N 0.082 120.566 120.500 -0.027 0.000 2.316 78 R HA -0.063 4.269 4.340 -0.013 0.000 0.202 78 R C 1.716 177.992 176.300 -0.040 0.000 1.029 78 R CA 0.654 56.738 56.100 -0.026 0.000 1.018 78 R CB -0.227 30.091 30.300 0.029 0.000 0.888 78 R HN 0.562 nan 8.270 nan 0.000 0.471 79 H N -1.538 117.566 119.070 0.056 0.000 2.556 79 H HA 0.106 4.654 4.556 -0.013 0.000 0.268 79 H C 0.375 175.732 175.328 0.048 0.000 0.996 79 H CA 0.005 56.080 56.048 0.045 0.000 1.157 79 H CB -0.214 29.572 29.762 0.040 0.000 1.355 79 H HN -0.120 nan 8.280 nan 0.000 0.597 80 V N 2.294 122.015 119.914 -0.321 0.000 2.686 80 V HA -0.012 4.100 4.120 -0.013 0.000 0.295 80 V C -0.042 176.037 176.094 -0.024 0.000 1.055 80 V CA -0.078 62.130 62.300 -0.154 0.000 1.050 80 V CB 1.406 33.108 31.823 -0.200 0.000 0.984 80 V HN 0.378 nan 8.190 nan 0.000 0.482 81 D N 2.782 123.195 120.400 0.022 0.000 2.329 81 D HA 0.255 4.887 4.640 -0.013 0.000 0.232 81 D C 0.682 177.012 176.300 0.050 0.000 1.088 81 D CA -0.354 53.668 54.000 0.037 0.000 0.835 81 D CB 1.262 42.090 40.800 0.047 0.000 1.078 81 D HN 0.506 nan 8.370 nan 0.000 0.495 82 c N 2.830 121.461 118.600 0.051 0.000 2.435 82 c HA -0.068 4.494 4.570 -0.013 0.000 0.279 82 c C 2.317 176.474 174.090 0.111 0.000 1.321 82 c CA 0.297 56.668 56.329 0.071 0.000 1.752 82 c CB -0.678 41.864 42.510 0.054 0.000 1.959 82 c HN 0.758 nan 8.230 nan 0.000 0.500 83 Q N 1.370 121.230 119.800 0.100 0.000 2.084 83 Q HA -0.131 4.202 4.340 -0.013 0.000 0.202 83 Q C 2.239 178.327 176.000 0.146 0.000 0.978 83 Q CA 2.148 58.036 55.803 0.142 0.000 0.844 83 Q CB -0.359 28.439 28.738 0.101 0.000 0.898 83 Q HN 0.587 nan 8.270 nan 0.000 0.426 84 S N -1.029 114.728 115.700 0.094 0.000 2.383 84 S HA -0.087 4.376 4.470 -0.013 0.000 0.227 84 S C 1.855 176.500 174.600 0.076 0.000 1.026 84 S CA 1.041 59.281 58.200 0.067 0.000 0.981 84 S CB -0.230 63.001 63.200 0.052 0.000 0.818 84 S HN 0.251 nan 8.310 nan 0.000 0.472 85 V N 1.304 121.282 119.914 0.106 0.000 2.307 85 V HA -0.171 3.942 4.120 -0.013 0.000 0.245 85 V C 1.929 178.147 176.094 0.207 0.000 1.045 85 V CA 1.546 63.923 62.300 0.128 0.000 1.024 85 V CB -0.655 31.238 31.823 0.117 0.000 0.651 85 V HN 0.742 nan 8.190 nan 0.000 0.449 86 W N 1.264 122.593 121.300 0.050 0.000 2.338 86 W HA -0.220 4.433 4.660 -0.013 0.000 0.304 86 W C 2.036 178.588 176.519 0.056 0.000 1.212 86 W CA 1.928 59.292 57.345 0.031 0.000 1.264 86 W CB -0.199 29.233 29.460 -0.046 0.000 1.142 86 W HN 0.345 nan 8.180 nan 0.000 0.512 87 D N 0.705 121.003 120.400 -0.169 0.000 2.144 87 D HA -0.145 4.487 4.640 -0.013 0.000 0.199 87 D C 2.369 178.525 176.300 -0.240 0.000 0.984 87 D CA 1.954 55.774 54.000 -0.300 0.000 0.834 87 D CB -0.798 39.937 40.800 -0.109 0.000 0.955 87 D HN 0.209 nan 8.370 nan 0.000 0.465 88 A N 0.288 123.051 122.820 -0.094 0.000 1.930 88 A HA -0.161 4.151 4.320 -0.013 0.000 0.217 88 A C 2.014 179.593 177.584 -0.009 0.000 1.175 88 A CA 0.778 52.787 52.037 -0.047 0.000 0.627 88 A CB -0.703 18.300 19.000 0.006 0.000 0.815 88 A HN 0.170 nan 8.150 nan 0.000 0.443 89 F N 0.590 120.445 119.950 -0.158 0.000 2.098 89 F HA -0.021 4.497 4.527 -0.014 0.000 0.294 89 F C 2.119 177.807 175.800 -0.187 0.000 1.107 89 F CA 1.663 59.621 58.000 -0.069 0.000 1.234 89 F CB -0.607 38.354 39.000 -0.065 0.000 1.002 89 F HN 0.217 nan 8.300 nan 0.000 0.472 90 K N -0.175 119.960 120.400 -0.442 0.000 2.074 90 K HA -0.164 4.148 4.320 -0.013 0.000 0.209 90 K C 2.259 178.472 176.600 -0.645 0.000 1.048 90 K CA 1.596 57.362 56.287 -0.868 0.000 0.926 90 K CB -0.891 30.853 32.500 -1.261 0.000 0.713 90 K HN 0.395 nan 8.250 nan 0.000 0.444 91 G N -0.059 108.509 108.800 -0.387 0.000 2.470 91 G HA2 -0.223 3.730 3.960 -0.013 0.000 0.220 91 G HA3 -0.223 3.730 3.960 -0.013 0.000 0.220 91 G C 1.450 176.221 174.900 -0.215 0.000 1.121 91 G CA 0.808 45.745 45.100 -0.273 0.000 0.766 91 G HN 0.434 nan 8.290 nan 0.000 0.553 92 A N 0.422 123.142 122.820 -0.167 0.000 2.015 92 A HA 0.216 4.528 4.320 -0.013 0.000 0.219 92 A C 1.926 179.454 177.584 -0.094 0.000 1.163 92 A CA 1.598 53.488 52.037 -0.244 0.000 0.646 92 A CB -0.326 18.299 19.000 -0.625 0.000 0.806 92 A HN 0.866 nan 8.150 nan 0.000 0.448 93 F N -3.389 116.510 119.950 -0.086 0.000 2.856 93 F HA 0.496 5.015 4.527 -0.014 0.000 0.338 93 F C 0.107 175.922 175.800 0.024 0.000 1.005 93 F CA -1.087 56.925 58.000 0.019 0.000 1.155 93 F CB 0.276 39.397 39.000 0.202 0.000 1.010 93 F HN -0.176 nan 8.300 nan 0.000 0.587 94 I N 2.520 122.710 120.570 -0.635 0.000 2.634 94 I HA 0.084 4.246 4.170 -0.013 0.000 0.284 94 I C 1.123 177.142 176.117 -0.162 0.000 1.124 94 I CA 0.588 61.626 61.300 -0.436 0.000 1.417 94 I CB 0.625 38.317 38.000 -0.513 0.000 1.396 94 I HN 0.535 nan 8.210 nan 0.000 0.571 95 S N 2.854 118.514 115.700 -0.067 0.000 3.084 95 S HA -0.188 4.275 4.470 -0.013 0.000 0.277 95 S C 0.260 174.905 174.600 0.076 0.000 1.295 95 S CA 0.974 59.166 58.200 -0.013 0.000 1.170 95 S CB -1.098 62.077 63.200 -0.041 0.000 1.412 95 S HN 0.691 nan 8.310 nan 0.000 0.669 96 K N 1.005 121.470 120.400 0.109 0.000 2.203 96 K HA 0.385 4.697 4.320 -0.013 0.000 0.251 96 K C -0.132 176.614 176.600 0.244 0.000 0.944 96 K CA -0.855 55.538 56.287 0.176 0.000 0.829 96 K CB 0.888 33.461 32.500 0.121 0.000 1.125 96 K HN 0.248 nan 8.250 nan 0.000 0.430 97 H N 4.817 124.011 119.070 0.206 0.000 2.929 97 H HA 0.034 4.583 4.556 -0.011 0.000 0.317 97 H C -1.808 173.582 175.328 0.104 0.000 1.031 97 H CA -1.287 54.876 56.048 0.192 0.000 1.466 97 H CB 1.081 30.865 29.762 0.037 0.000 1.482 97 H HN 0.343 nan 8.280 nan 0.000 0.561 98 P HA 0.007 nan 4.420 nan 0.000 0.253 98 P C 0.446 177.679 177.300 -0.111 0.000 1.281 98 P CA 0.228 63.269 63.100 -0.097 0.000 0.792 98 P CB -0.314 31.210 31.700 -0.292 0.000 1.193 99 c N -0.791 117.939 118.600 0.217 0.000 2.906 99 c HA 0.253 4.815 4.570 -0.013 0.000 0.274 99 c C 1.108 175.234 174.090 0.060 0.000 1.257 99 c CA 0.023 56.402 56.329 0.082 0.000 1.695 99 c CB -0.855 41.714 42.510 0.098 0.000 1.958 99 c HN 0.198 nan 8.230 nan 0.000 0.619 100 D N 0.758 121.224 120.400 0.111 0.000 2.538 100 D HA 0.224 4.856 4.640 -0.013 0.000 0.231 100 D C 0.275 176.616 176.300 0.069 0.000 1.229 100 D CA 0.083 54.114 54.000 0.051 0.000 0.828 100 D CB 0.253 41.070 40.800 0.028 0.000 1.035 100 D HN 0.269 nan 8.370 nan 0.000 0.495 101 I N 1.917 122.538 120.570 0.086 0.000 2.529 101 I HA 0.121 4.283 4.170 -0.013 0.000 0.284 101 I C 1.225 177.409 176.117 0.112 0.000 1.082 101 I CA 0.124 61.488 61.300 0.107 0.000 1.406 101 I CB 0.697 38.792 38.000 0.158 0.000 1.405 101 I HN -0.092 nan 8.210 nan 0.000 0.548 102 T N 1.031 115.648 114.554 0.104 0.000 2.930 102 T HA 0.396 4.738 4.350 -0.013 0.000 0.290 102 T C 0.778 175.572 174.700 0.155 0.000 1.052 102 T CA -0.765 61.397 62.100 0.104 0.000 1.017 102 T CB 2.160 71.065 68.868 0.061 0.000 1.137 102 T HN 0.565 nan 8.240 nan 0.000 0.511 103 E N 0.317 120.601 120.200 0.140 0.000 2.160 103 E HA -0.177 4.165 4.350 -0.013 0.000 0.195 103 E C 1.624 178.307 176.600 0.138 0.000 0.991 103 E CA 1.389 57.883 56.400 0.158 0.000 0.810 103 E CB -0.034 29.717 29.700 0.084 0.000 0.742 103 E HN 0.725 nan 8.360 nan 0.000 0.466 104 E N 0.843 121.092 120.200 0.081 0.000 2.204 104 E HA -0.168 4.175 4.350 -0.013 0.000 0.195 104 E C 1.528 178.147 176.600 0.031 0.000 0.990 104 E CA 0.926 57.355 56.400 0.050 0.000 0.821 104 E CB -0.040 29.678 29.700 0.029 0.000 0.750 104 E HN 0.201 nan 8.360 nan 0.000 0.477 105 D N -0.365 120.042 120.400 0.012 0.000 2.182 105 D HA -0.178 4.455 4.640 -0.013 0.000 0.201 105 D C 1.075 177.276 176.300 -0.165 0.000 0.986 105 D CA 1.146 55.090 54.000 -0.093 0.000 0.847 105 D CB -0.142 40.563 40.800 -0.158 0.000 0.942 105 D HN 0.375 nan 8.370 nan 0.000 0.467 106 Y N 0.491 120.822 120.300 0.052 0.000 2.466 106 Y HA 0.037 4.579 4.550 -0.014 0.000 0.272 106 Y C 2.270 178.161 175.900 -0.014 0.000 1.169 106 Y CA -0.139 57.978 58.100 0.028 0.000 1.285 106 Y CB 0.368 38.841 38.460 0.022 0.000 1.078 106 Y HN -0.186 nan 8.280 nan 0.000 0.523 107 Q N 0.541 120.403 119.800 0.104 0.000 2.061 107 Q HA -0.152 4.180 4.340 -0.013 0.000 0.204 107 Q C -0.589 175.433 176.000 0.037 0.000 0.984 107 Q CA 1.695 57.532 55.803 0.056 0.000 0.846 107 Q CB -1.639 27.119 28.738 0.034 0.000 0.902 107 Q HN 0.368 nan 8.270 nan 0.000 0.421 108 P HA -0.159 nan 4.420 nan 0.000 0.215 108 P C 1.578 178.892 177.300 0.024 0.000 1.157 108 P CA 0.862 63.971 63.100 0.014 0.000 0.874 108 P CB -0.155 31.542 31.700 -0.005 0.000 0.790 109 L N -1.433 119.814 121.223 0.040 0.000 2.017 109 L HA -0.155 4.177 4.340 -0.013 0.000 0.208 109 L C 2.152 179.033 176.870 0.017 0.000 1.073 109 L CA 2.106 56.966 54.840 0.034 0.000 0.745 109 L CB -1.288 40.802 42.059 0.051 0.000 0.894 109 L HN -0.113 nan 8.230 nan 0.000 0.432 110 M N -0.537 119.076 119.600 0.021 0.000 2.149 110 M HA -0.232 4.240 4.480 -0.013 0.000 0.261 110 M C 2.161 178.463 176.300 0.004 0.000 1.064 110 M CA 1.689 56.982 55.300 -0.011 0.000 1.102 110 M CB -1.138 31.453 32.600 -0.015 0.000 1.369 110 M HN 0.321 nan 8.290 nan 0.000 0.408 111 K N 0.101 120.511 120.400 0.016 0.000 2.062 111 K HA -0.022 4.291 4.320 -0.013 0.000 0.205 111 K C 2.094 178.716 176.600 0.036 0.000 1.051 111 K CA 0.918 57.218 56.287 0.022 0.000 0.941 111 K CB -0.226 32.286 32.500 0.020 0.000 0.719 111 K HN 0.300 nan 8.250 nan 0.000 0.440 112 L N 0.218 121.464 121.223 0.037 0.000 2.141 112 L HA -0.069 4.263 4.340 -0.013 0.000 0.209 112 L C 2.175 179.079 176.870 0.057 0.000 1.094 112 L CA 1.050 55.922 54.840 0.053 0.000 0.763 112 L CB -0.394 41.693 42.059 0.046 0.000 0.908 112 L HN 0.301 nan 8.230 nan 0.000 0.437 113 G N -1.131 107.687 108.800 0.030 0.000 3.088 113 G HA2 -0.020 3.933 3.960 -0.013 0.000 0.212 113 G HA3 -0.020 3.933 3.960 -0.013 0.000 0.212 113 G C 0.534 175.452 174.900 0.030 0.000 1.173 113 G CA -0.180 44.928 45.100 0.013 0.000 0.779 113 G HN 0.119 nan 8.290 nan 0.000 0.540 114 T N 0.842 115.429 114.554 0.055 0.000 2.908 114 T HA 0.240 4.582 4.350 -0.013 0.000 0.301 114 T C -0.110 174.641 174.700 0.085 0.000 1.019 114 T CA 0.766 62.900 62.100 0.055 0.000 1.152 114 T CB 0.783 69.680 68.868 0.049 0.000 0.966 114 T HN 0.437 nan 8.240 nan 0.000 0.540 115 Q N 2.386 122.224 119.800 0.062 0.000 2.281 115 Q HA 0.359 4.691 4.340 -0.013 0.000 0.263 115 Q C -1.049 174.970 176.000 0.032 0.000 0.989 115 Q CA -0.775 55.071 55.803 0.071 0.000 0.852 115 Q CB 1.410 30.193 28.738 0.075 0.000 1.337 115 Q HN 0.721 nan 8.270 nan 0.000 0.418 116 T N 0.445 115.004 114.554 0.009 0.000 2.744 116 T HA 0.573 4.916 4.350 -0.013 0.000 0.291 116 T C 0.324 174.958 174.700 -0.110 0.000 0.957 116 T CA -0.539 61.540 62.100 -0.036 0.000 1.002 116 T CB 0.878 69.727 68.868 -0.031 0.000 0.919 116 T HN 0.447 nan 8.240 nan 0.000 0.468 117 V N 0.675 120.476 119.914 -0.188 0.000 2.834 117 V HA 0.762 4.874 4.120 -0.013 0.000 0.313 117 V C -2.784 173.148 176.094 -0.270 0.000 1.060 117 V CA -2.861 59.178 62.300 -0.435 0.000 0.989 117 V CB 0.594 31.917 31.823 -0.833 0.000 1.041 117 V HN 0.658 nan 8.190 nan 0.000 0.459 118 P HA 0.229 nan 4.420 nan 0.000 0.271 118 P C 0.896 178.143 177.300 -0.087 0.000 1.233 118 P CA -0.122 62.919 63.100 -0.098 0.000 0.764 118 P CB 0.355 32.042 31.700 -0.021 0.000 0.825 119 c N 1.401 119.952 118.600 -0.083 0.000 2.437 119 c HA -0.061 4.501 4.570 -0.013 0.000 0.283 119 c C 1.523 175.569 174.090 -0.073 0.000 1.424 119 c CA 0.423 56.690 56.329 -0.104 0.000 1.782 119 c CB -1.548 40.903 42.510 -0.098 0.000 1.833 119 c HN 0.573 nan 8.230 nan 0.000 0.532 120 N N 0.088 118.775 118.700 -0.022 0.000 2.314 120 N HA 0.022 4.754 4.740 -0.013 0.000 0.200 120 N C 0.381 175.937 175.510 0.076 0.000 1.135 120 N CA 0.286 53.343 53.050 0.013 0.000 0.835 120 N CB -0.299 38.202 38.487 0.023 0.000 0.989 120 N HN 0.484 nan 8.380 nan 0.000 0.478 121 K N 0.936 121.391 120.400 0.093 0.000 2.972 121 K HA 0.366 4.678 4.320 -0.013 0.000 0.209 121 K C -0.300 176.445 176.600 0.242 0.000 1.128 121 K CA -0.277 56.129 56.287 0.198 0.000 1.024 121 K CB 0.979 33.623 32.500 0.240 0.000 0.754 121 K HN 0.203 nan 8.250 nan 0.000 0.454 122 I N 1.801 122.450 120.570 0.133 0.000 2.331 122 I HA 0.216 4.378 4.170 -0.013 0.000 0.292 122 I C -0.425 175.786 176.117 0.157 0.000 0.998 122 I CA -1.135 60.230 61.300 0.108 0.000 1.267 122 I CB 1.148 39.017 38.000 -0.219 0.000 1.386 122 I HN -0.110 nan 8.210 nan 0.000 0.476 123 L N 8.370 129.762 121.223 0.282 0.000 2.316 123 L HA 0.508 4.841 4.340 -0.013 0.000 0.280 123 L C -0.603 176.446 176.870 0.298 0.000 1.006 123 L CA -0.109 54.853 54.840 0.203 0.000 0.836 123 L CB 0.904 43.097 42.059 0.224 0.000 1.221 123 L HN 0.429 nan 8.230 nan 0.000 0.418 124 L N 4.689 125.991 121.223 0.131 0.000 2.431 124 L HA 0.626 4.959 4.340 -0.013 0.000 0.260 124 L C -0.548 176.328 176.870 0.010 0.000 1.098 124 L CA -0.666 54.212 54.840 0.063 0.000 0.800 124 L CB 1.202 43.269 42.059 0.015 0.000 1.210 124 L HN 0.685 nan 8.230 nan 0.000 0.465 125 W N -0.551 120.655 121.300 -0.156 0.000 3.066 125 W HA 0.594 5.247 4.660 -0.013 0.000 0.330 125 W C -1.645 174.733 176.519 -0.235 0.000 1.253 125 W CA -0.838 56.368 57.345 -0.231 0.000 1.187 125 W CB 1.452 30.822 29.460 -0.150 0.000 1.434 125 W HN 0.395 nan 8.180 nan 0.000 0.572 126 S N 1.231 116.988 115.700 0.094 0.000 2.614 126 S HA 0.524 4.986 4.470 -0.013 0.000 0.288 126 S C 0.395 175.145 174.600 0.250 0.000 1.137 126 S CA -0.188 58.049 58.200 0.061 0.000 0.992 126 S CB 1.189 64.388 63.200 -0.001 0.000 1.026 126 S HN 0.623 nan 8.310 nan 0.000 0.486 127 R N 1.191 121.875 120.500 0.307 0.000 4.070 127 R HA -0.211 4.122 4.340 -0.013 0.000 0.439 127 R C -0.185 176.199 176.300 0.139 0.000 0.831 127 R CA 1.861 58.090 56.100 0.217 0.000 1.684 127 R CB -1.725 28.620 30.300 0.075 0.000 2.331 127 R HN 0.629 nan 8.270 nan 0.000 0.477 128 I N 1.704 122.343 120.570 0.114 0.000 2.460 128 I HA 0.205 4.367 4.170 -0.013 0.000 0.277 128 I C 1.169 176.986 176.117 -0.501 0.000 1.057 128 I CA -0.716 60.503 61.300 -0.135 0.000 1.179 128 I CB 0.815 38.767 38.000 -0.080 0.000 1.329 128 I HN 0.266 nan 8.210 nan 0.000 0.478 129 K N 2.763 122.584 120.400 -0.965 0.000 2.314 129 K HA 0.067 4.379 4.320 -0.013 0.000 0.198 129 K C 0.547 176.529 176.600 -1.030 0.000 1.045 129 K CA 0.497 55.771 56.287 -1.687 0.000 0.988 129 K CB 0.128 31.294 32.500 -2.223 0.000 0.783 129 K HN 0.329 nan 8.250 nan 0.000 0.484 130 D N 1.987 122.063 120.400 -0.540 0.000 2.097 130 D HA -0.152 4.480 4.640 -0.013 0.000 0.195 130 D C 1.889 178.085 176.300 -0.172 0.000 0.989 130 D CA 0.873 54.701 54.000 -0.287 0.000 0.827 130 D CB -0.150 40.559 40.800 -0.152 0.000 0.966 130 D HN 0.134 nan 8.370 nan 0.000 0.456 131 L N 0.479 121.622 121.223 -0.133 0.000 2.083 131 L HA -0.154 4.178 4.340 -0.013 0.000 0.209 131 L C 2.197 179.105 176.870 0.064 0.000 1.083 131 L CA 1.221 56.068 54.840 0.012 0.000 0.752 131 L CB -0.301 41.781 42.059 0.039 0.000 0.899 131 L HN -0.040 nan 8.230 nan 0.000 0.433 132 A N -0.628 122.127 122.820 -0.108 0.000 1.883 132 A HA -0.282 4.030 4.320 -0.013 0.000 0.217 132 A C 1.890 179.567 177.584 0.154 0.000 1.186 132 A CA 1.861 53.885 52.037 -0.022 0.000 0.624 132 A CB -1.046 17.780 19.000 -0.289 0.000 0.822 132 A HN 0.633 nan 8.150 nan 0.000 0.444 133 H N -1.004 118.051 119.070 -0.024 0.000 2.389 133 H HA -0.107 4.441 4.556 -0.013 0.000 0.299 133 H C 2.351 177.726 175.328 0.077 0.000 1.081 133 H CA 1.277 57.344 56.048 0.032 0.000 1.345 133 H CB 0.018 29.759 29.762 -0.034 0.000 1.393 133 H HN 0.613 nan 8.280 nan 0.000 0.520 134 Q N 0.017 119.934 119.800 0.195 0.000 2.167 134 Q HA -0.133 4.199 4.340 -0.013 0.000 0.202 134 Q C 1.845 177.942 176.000 0.161 0.000 0.970 134 Q CA 1.136 57.024 55.803 0.141 0.000 0.855 134 Q CB -0.052 28.754 28.738 0.114 0.000 0.911 134 Q HN 0.428 nan 8.270 nan 0.000 0.438 135 F N 1.454 121.475 119.950 0.119 0.000 2.051 135 F HA -0.231 4.289 4.527 -0.013 0.000 0.296 135 F C 2.448 178.311 175.800 0.105 0.000 1.122 135 F CA 1.866 59.951 58.000 0.140 0.000 1.201 135 F CB -0.465 38.702 39.000 0.277 0.000 0.978 135 F HN 0.064 nan 8.300 nan 0.000 0.472 136 T N -1.961 112.741 114.554 0.247 0.000 3.098 136 T HA -0.115 4.227 4.350 -0.013 0.000 0.266 136 T C 1.655 176.329 174.700 -0.044 0.000 1.145 136 T CA 0.726 62.870 62.100 0.075 0.000 1.092 136 T CB -0.287 68.690 68.868 0.181 0.000 0.908 136 T HN 0.317 nan 8.240 nan 0.000 0.526 137 Q N 0.519 120.306 119.800 -0.022 0.000 2.187 137 Q HA 0.087 4.419 4.340 -0.013 0.000 0.199 137 Q C 2.471 178.408 176.000 -0.104 0.000 0.957 137 Q CA 0.880 56.655 55.803 -0.047 0.000 0.857 137 Q CB -0.251 28.483 28.738 -0.006 0.000 0.929 137 Q HN 0.562 nan 8.270 nan 0.000 0.453 138 V N 0.172 119.986 119.914 -0.167 0.000 2.341 138 V HA -0.098 4.014 4.120 -0.013 0.000 0.240 138 V C 1.221 177.156 176.094 -0.264 0.000 1.035 138 V CA 0.786 62.961 62.300 -0.209 0.000 1.033 138 V CB -0.272 31.399 31.823 -0.252 0.000 0.678 138 V HN 0.216 nan 8.190 nan 0.000 0.464 139 Q N 0.882 120.410 119.800 -0.452 0.000 2.837 139 Q HA 0.120 4.452 4.340 -0.013 0.000 0.235 139 Q C 1.018 176.882 176.000 -0.226 0.000 1.348 139 Q CA 0.386 55.921 55.803 -0.445 0.000 0.990 139 Q CB -0.205 27.941 28.738 -0.987 0.000 1.570 139 Q HN 0.346 nan 8.270 nan 0.000 0.575 140 R N 1.438 121.858 120.500 -0.134 0.000 2.323 140 R HA -0.034 4.298 4.340 -0.013 0.000 0.198 140 R C 0.244 176.540 176.300 -0.007 0.000 0.988 140 R CA 0.378 56.425 56.100 -0.088 0.000 1.041 140 R CB 0.453 30.706 30.300 -0.079 0.000 0.926 140 R HN 0.519 nan 8.270 nan 0.000 0.476 141 D N -0.072 120.356 120.400 0.047 0.000 2.234 141 D HA -0.017 4.615 4.640 -0.013 0.000 0.205 141 D C 0.468 176.944 176.300 0.294 0.000 0.962 141 D CA 1.011 55.110 54.000 0.165 0.000 0.855 141 D CB 0.288 41.170 40.800 0.137 0.000 0.951 141 D HN -0.005 nan 8.370 nan 0.000 0.500 142 M N -0.085 119.665 119.600 0.251 0.000 2.367 142 M HA 0.306 4.778 4.480 -0.013 0.000 0.339 142 M C -0.646 175.870 176.300 0.359 0.000 1.177 142 M CA -0.321 55.213 55.300 0.390 0.000 1.068 142 M CB 1.091 33.991 32.600 0.501 0.000 1.602 142 M HN -0.221 nan 8.290 nan 0.000 0.457 143 F N 0.569 120.709 119.950 0.317 0.000 2.518 143 F HA 0.377 4.897 4.527 -0.013 0.000 0.323 143 F C 0.741 176.827 175.800 0.477 0.000 1.129 143 F CA -0.573 57.644 58.000 0.362 0.000 0.920 143 F CB 1.955 41.182 39.000 0.379 0.000 1.160 143 F HN 0.605 nan 8.300 nan 0.000 0.440 144 T N 0.417 115.295 114.554 0.540 0.000 2.862 144 T HA 0.244 4.587 4.350 -0.013 0.000 0.276 144 T C 0.903 175.722 174.700 0.198 0.000 0.974 144 T CA -0.764 61.655 62.100 0.533 0.000 0.966 144 T CB 1.213 70.442 68.868 0.602 0.000 1.072 144 T HN 0.562 nan 8.240 nan 0.000 0.538 145 L N 0.425 121.516 121.223 -0.220 0.000 2.127 145 L HA 0.032 4.364 4.340 -0.013 0.000 0.211 145 L C 2.030 178.872 176.870 -0.046 0.000 1.089 145 L CA 1.852 56.266 54.840 -0.710 0.000 0.757 145 L CB -1.099 40.654 42.059 -0.510 0.000 0.899 145 L HN 0.772 nan 8.230 nan 0.000 0.434 146 E N -0.566 119.772 120.200 0.230 0.000 2.502 146 E HA -0.055 4.287 4.350 -0.013 0.000 0.194 146 E C 1.202 177.928 176.600 0.210 0.000 1.062 146 E CA 0.507 57.062 56.400 0.259 0.000 0.867 146 E CB -0.133 29.714 29.700 0.244 0.000 0.888 146 E HN 0.528 nan 8.360 nan 0.000 0.510 147 D N 0.254 120.776 120.400 0.204 0.000 2.339 147 D HA -0.023 4.610 4.640 -0.013 0.000 0.217 147 D C 0.493 177.000 176.300 0.345 0.000 1.050 147 D CA 0.462 54.595 54.000 0.221 0.000 0.856 147 D CB 0.244 41.047 40.800 0.006 0.000 0.922 147 D HN 0.213 nan 8.370 nan 0.000 0.518 148 T N -1.265 113.441 114.554 0.253 0.000 2.918 148 T HA 0.191 4.534 4.350 -0.013 0.000 0.283 148 T C 1.324 175.870 174.700 -0.256 0.000 1.001 148 T CA -0.805 61.372 62.100 0.128 0.000 1.041 148 T CB 2.089 70.993 68.868 0.059 0.000 1.028 148 T HN -0.184 nan 8.240 nan 0.000 0.511 149 L N 1.916 122.769 121.223 -0.618 0.000 2.012 149 L HA -0.004 4.328 4.340 -0.013 0.000 0.210 149 L C 2.273 178.936 176.870 -0.346 0.000 1.073 149 L CA 1.665 55.880 54.840 -1.041 0.000 0.748 149 L CB -1.154 40.510 42.059 -0.658 0.000 0.891 149 L HN 0.840 nan 8.230 nan 0.000 0.431 150 L N -0.713 120.418 121.223 -0.153 0.000 2.046 150 L HA -0.119 4.214 4.340 -0.013 0.000 0.208 150 L C 2.547 179.486 176.870 0.116 0.000 1.077 150 L CA 1.306 56.140 54.840 -0.010 0.000 0.747 150 L CB -1.445 40.590 42.059 -0.040 0.000 0.896 150 L HN 0.483 nan 8.230 nan 0.000 0.432 151 G N -1.265 107.604 108.800 0.115 0.000 2.408 151 G HA2 -0.324 3.628 3.960 -0.013 0.000 0.217 151 G HA3 -0.324 3.628 3.960 -0.013 0.000 0.217 151 G C 1.510 176.629 174.900 0.364 0.000 1.150 151 G CA 0.522 45.814 45.100 0.321 0.000 0.776 151 G HN 0.348 nan 8.290 nan 0.000 0.542 152 Y N 1.127 121.471 120.300 0.073 0.000 2.224 152 Y HA -0.003 4.539 4.550 -0.013 0.000 0.289 152 Y C 2.556 178.510 175.900 0.090 0.000 1.146 152 Y CA 1.126 59.276 58.100 0.082 0.000 1.182 152 Y CB -0.116 38.360 38.460 0.027 0.000 0.983 152 Y HN 0.089 nan 8.280 nan 0.000 0.524 153 L N -0.499 120.853 121.223 0.216 0.000 2.042 153 L HA -0.249 4.084 4.340 -0.013 0.000 0.210 153 L C 2.499 179.411 176.870 0.070 0.000 1.076 153 L CA 1.566 56.478 54.840 0.120 0.000 0.749 153 L CB -0.786 41.346 42.059 0.121 0.000 0.893 153 L HN 0.374 nan 8.230 nan 0.000 0.432 154 A N -1.859 121.034 122.820 0.122 0.000 2.252 154 A HA -0.012 4.301 4.320 -0.013 0.000 0.213 154 A C 0.561 178.481 177.584 0.560 0.000 1.188 154 A CA -0.239 51.900 52.037 0.170 0.000 0.863 154 A CB -0.166 18.603 19.000 -0.385 0.000 0.893 154 A HN 0.248 nan 8.150 nan 0.000 0.495 155 D N 1.286 122.003 120.400 0.528 0.000 2.531 155 D HA 0.124 4.757 4.640 -0.013 0.000 0.239 155 D C -0.023 176.464 176.300 0.313 0.000 1.144 155 D CA 1.095 55.386 54.000 0.485 0.000 0.869 155 D CB 0.135 41.095 40.800 0.267 0.000 1.160 155 D HN 0.255 nan 8.370 nan 0.000 0.484 156 D N 1.163 121.735 120.400 0.288 0.000 3.046 156 D HA -0.202 4.430 4.640 -0.013 0.000 0.210 156 D C -0.204 176.240 176.300 0.240 0.000 1.124 156 D CA 0.659 54.775 54.000 0.192 0.000 0.986 156 D CB -1.168 39.703 40.800 0.118 0.000 1.118 156 D HN 0.383 nan 8.370 nan 0.000 0.416 157 L N -0.037 121.417 121.223 0.384 0.000 2.352 157 L HA 0.542 4.874 4.340 -0.013 0.000 0.269 157 L C 0.778 177.895 176.870 0.411 0.000 1.034 157 L CA -0.307 54.791 54.840 0.431 0.000 0.806 157 L CB 1.929 44.347 42.059 0.599 0.000 1.244 157 L HN -0.237 nan 8.230 nan 0.000 0.447 158 T N 0.281 114.970 114.554 0.225 0.000 2.863 158 T HA 0.645 4.987 4.350 -0.013 0.000 0.285 158 T C -1.376 173.201 174.700 -0.206 0.000 1.009 158 T CA -0.420 61.638 62.100 -0.070 0.000 0.989 158 T CB 1.370 70.187 68.868 -0.085 0.000 1.004 158 T HN 0.628 nan 8.240 nan 0.000 0.455 159 W N 0.962 121.907 121.300 -0.592 0.000 3.213 159 W HA 0.690 5.344 4.660 -0.010 0.000 0.318 159 W C -1.325 174.804 176.519 -0.651 0.000 1.248 159 W CA -1.256 55.534 57.345 -0.924 0.000 1.187 159 W CB 0.207 28.612 29.460 -1.757 0.000 1.403 159 W HN 0.993 nan 8.180 nan 0.000 0.556 160 c N 0.777 119.180 118.600 -0.329 0.000 3.292 160 c HA 0.986 5.548 4.570 -0.013 0.000 0.338 160 c C 0.275 174.495 174.090 0.216 0.000 1.323 160 c CA -0.008 56.250 56.329 -0.117 0.000 1.232 160 c CB 1.342 43.718 42.510 -0.224 0.000 1.517 160 c HN 1.566 nan 8.230 nan 0.000 0.470 161 G N -0.012 108.997 108.800 0.348 0.000 3.119 161 G HA2 0.827 4.780 3.960 -0.013 0.000 0.206 161 G HA3 0.827 4.780 3.960 -0.013 0.000 0.206 161 G C -1.358 173.639 174.900 0.163 0.000 1.313 161 G CA -0.563 44.689 45.100 0.254 0.000 1.010 161 G HN 0.960 nan 8.290 nan 0.000 0.578 162 E N -1.013 119.261 120.200 0.123 0.000 2.314 162 E HA 0.292 4.635 4.350 -0.013 0.000 0.272 162 E C 0.184 176.857 176.600 0.121 0.000 0.884 162 E CA -0.747 55.727 56.400 0.124 0.000 0.753 162 E CB 2.452 32.191 29.700 0.065 0.000 1.213 162 E HN 0.443 nan 8.360 nan 0.000 0.432 163 F N 1.378 121.344 119.950 0.026 0.000 2.234 163 F HA 0.072 4.594 4.527 -0.008 0.000 0.299 163 F C 1.686 177.514 175.800 0.047 0.000 1.087 163 F CA 1.174 59.212 58.000 0.064 0.000 1.340 163 F CB 0.055 39.146 39.000 0.151 0.000 1.031 163 F HN 0.474 nan 8.300 nan 0.000 0.500 164 A N -0.508 121.811 122.820 -0.835 0.000 2.209 164 A HA 0.199 4.512 4.320 -0.013 0.000 0.212 164 A C 0.963 178.349 177.584 -0.331 0.000 1.158 164 A CA 1.247 52.803 52.037 -0.803 0.000 0.742 164 A CB -0.673 17.933 19.000 -0.657 0.000 0.790 164 A HN 0.478 nan 8.150 nan 0.000 0.472 165 T N -2.636 111.800 114.554 -0.196 0.000 2.802 165 T HA 0.338 4.680 4.350 -0.013 0.000 0.311 165 T C 0.609 175.270 174.700 -0.065 0.000 1.405 165 T CA 0.205 62.241 62.100 -0.108 0.000 1.016 165 T CB 1.343 70.162 68.868 -0.082 0.000 1.352 165 T HN 0.312 nan 8.240 nan 0.000 0.498 166 S N 1.043 116.715 115.700 -0.047 0.000 2.671 166 S HA 0.297 4.759 4.470 -0.013 0.000 0.220 166 S C 0.489 175.080 174.600 -0.015 0.000 0.951 166 S CA -0.147 58.028 58.200 -0.041 0.000 0.932 166 S CB -0.269 62.911 63.200 -0.033 0.000 0.777 166 S HN 0.465 nan 8.310 nan 0.000 0.508 167 K N 1.085 121.489 120.400 0.006 0.000 2.118 167 K HA 0.457 4.769 4.320 -0.013 0.000 0.267 167 K C -0.345 176.287 176.600 0.054 0.000 0.991 167 K CA -0.578 55.738 56.287 0.049 0.000 0.916 167 K CB 1.198 33.733 32.500 0.059 0.000 1.041 167 K HN 0.265 nan 8.250 nan 0.000 0.455 168 I N 2.191 122.802 120.570 0.069 0.000 2.474 168 I HA -0.021 4.141 4.170 -0.013 0.000 0.287 168 I C 0.618 176.645 176.117 -0.149 0.000 1.048 168 I CA -0.354 60.926 61.300 -0.034 0.000 1.383 168 I CB 0.583 38.487 38.000 -0.159 0.000 1.412 168 I HN 0.419 nan 8.210 nan 0.000 0.531 169 N N 5.715 124.338 118.700 -0.129 0.000 2.469 169 N HA 0.093 4.826 4.740 -0.013 0.000 0.239 169 N C -0.033 175.395 175.510 -0.137 0.000 1.053 169 N CA 0.083 53.105 53.050 -0.046 0.000 0.937 169 N CB 0.314 38.852 38.487 0.086 0.000 1.163 169 N HN 0.385 nan 8.380 nan 0.000 0.509 170 Y N 1.250 121.607 120.300 0.094 0.000 2.490 170 Y HA 0.100 4.643 4.550 -0.012 0.000 0.281 170 Y C 1.867 177.807 175.900 0.067 0.000 1.174 170 Y CA 0.243 58.389 58.100 0.077 0.000 1.295 170 Y CB 0.529 39.034 38.460 0.075 0.000 1.062 170 Y HN 0.536 nan 8.280 nan 0.000 0.522 171 Q N -0.411 119.500 119.800 0.185 0.000 2.304 171 Q HA 0.122 4.454 4.340 -0.013 0.000 0.204 171 Q C 0.428 176.503 176.000 0.125 0.000 0.936 171 Q CA 0.836 56.722 55.803 0.137 0.000 0.878 171 Q CB 0.658 29.456 28.738 0.100 0.000 0.983 171 Q HN 0.333 nan 8.270 nan 0.000 0.516 172 S N -1.333 114.458 115.700 0.151 0.000 2.567 172 S HA 0.568 5.030 4.470 -0.013 0.000 0.270 172 S C -1.131 173.629 174.600 0.268 0.000 1.152 172 S CA -1.007 57.305 58.200 0.188 0.000 0.835 172 S CB 1.588 64.907 63.200 0.198 0.000 1.115 172 S HN 0.191 nan 8.310 nan 0.000 0.459 173 c N 1.415 120.106 118.600 0.152 0.000 3.090 173 c HA 0.767 5.329 4.570 -0.013 0.000 0.305 173 c C -2.769 171.194 174.090 -0.212 0.000 1.292 173 c CA -1.347 54.911 56.329 -0.118 0.000 1.482 173 c CB 1.714 44.093 42.510 -0.218 0.000 1.897 173 c HN 0.784 nan 8.230 nan 0.000 0.469 174 P HA 0.111 nan 4.420 nan 0.000 0.264 174 P C -0.990 176.222 177.300 -0.147 0.000 1.193 174 P CA 0.505 63.317 63.100 -0.479 0.000 0.763 174 P CB 0.303 31.519 31.700 -0.807 0.000 0.810 175 D N 2.527 122.926 120.400 -0.001 0.000 2.308 175 D HA 0.002 4.634 4.640 -0.013 0.000 0.251 175 D C 0.986 177.329 176.300 0.071 0.000 1.127 175 D CA -0.481 53.554 54.000 0.059 0.000 0.876 175 D CB 0.369 41.221 40.800 0.086 0.000 1.176 175 D HN 0.413 nan 8.370 nan 0.000 0.446 176 W N 5.518 126.782 121.300 -0.061 0.000 2.325 176 W HA -0.200 4.458 4.660 -0.002 0.000 0.299 176 W C 0.742 177.245 176.519 -0.027 0.000 1.215 176 W CA 1.036 58.350 57.345 -0.052 0.000 1.244 176 W CB -0.002 29.432 29.460 -0.044 0.000 1.140 176 W HN 0.507 nan 8.180 nan 0.000 0.523 177 R N -0.061 120.356 120.500 -0.139 0.000 2.105 177 R HA 0.027 4.359 4.340 -0.013 0.000 0.214 177 R C 2.476 178.701 176.300 -0.125 0.000 1.091 177 R CA 0.925 56.897 56.100 -0.213 0.000 1.007 177 R CB -0.210 30.121 30.300 0.052 0.000 0.912 177 R HN 0.028 nan 8.270 nan 0.000 0.450 178 K N -0.060 120.324 120.400 -0.026 0.000 2.243 178 K HA -0.001 4.312 4.320 -0.013 0.000 0.201 178 K C 0.685 177.296 176.600 0.019 0.000 1.051 178 K CA 0.895 57.186 56.287 0.006 0.000 0.970 178 K CB 0.334 32.863 32.500 0.050 0.000 0.755 178 K HN 0.150 nan 8.250 nan 0.000 0.465 179 D N -0.503 119.906 120.400 0.014 0.000 2.999 179 D HA 0.065 4.698 4.640 -0.013 0.000 0.273 179 D C 0.697 176.975 176.300 -0.038 0.000 1.485 179 D CA 0.609 54.651 54.000 0.071 0.000 1.101 179 D CB 0.373 41.270 40.800 0.161 0.000 1.109 179 D HN 0.242 nan 8.370 nan 0.000 0.368 180 c N -0.183 118.337 118.600 -0.133 0.000 3.247 180 c HA 0.505 5.067 4.570 -0.013 0.000 0.375 180 c C 1.358 175.306 174.090 -0.238 0.000 1.102 180 c CA -0.418 55.800 56.329 -0.185 0.000 1.227 180 c CB 0.994 43.434 42.510 -0.117 0.000 1.586 180 c HN 0.314 nan 8.230 nan 0.000 0.544 181 S N 0.565 116.059 115.700 -0.344 0.000 2.436 181 S HA -0.031 4.431 4.470 -0.013 0.000 0.228 181 S C 0.527 175.160 174.600 0.055 0.000 1.014 181 S CA 0.831 58.833 58.200 -0.329 0.000 0.950 181 S CB -0.479 62.279 63.200 -0.736 0.000 0.784 181 S HN 0.816 nan 8.310 nan 0.000 0.504 182 N N 4.012 122.706 118.700 -0.010 0.000 3.250 182 N HA 0.187 4.919 4.740 -0.013 0.000 0.307 182 N C -0.532 174.999 175.510 0.035 0.000 1.355 182 N CA -0.066 53.015 53.050 0.052 0.000 1.192 182 N CB -0.237 38.267 38.487 0.028 0.000 1.478 182 N HN 0.732 nan 8.380 nan 0.000 0.543 183 N N -1.030 117.686 118.700 0.026 0.000 2.485 183 N HA 0.362 5.094 4.740 -0.013 0.000 0.280 183 N C -2.284 173.217 175.510 -0.015 0.000 1.205 183 N CA -1.419 51.593 53.050 -0.063 0.000 0.959 183 N CB 1.672 40.054 38.487 -0.175 0.000 1.206 183 N HN -0.232 nan 8.380 nan 0.000 0.545 184 P HA -0.108 nan 4.420 nan 0.000 0.215 184 P C 1.582 178.794 177.300 -0.147 0.000 1.153 184 P CA 0.848 63.956 63.100 0.014 0.000 0.853 184 P CB 0.270 31.856 31.700 -0.190 0.000 0.788 185 V N -0.648 118.901 119.914 -0.608 0.000 2.346 185 V HA -0.168 3.944 4.120 -0.013 0.000 0.244 185 V C 2.334 178.406 176.094 -0.038 0.000 1.037 185 V CA 2.196 64.063 62.300 -0.721 0.000 1.029 185 V CB -1.327 30.020 31.823 -0.794 0.000 0.663 185 V HN 0.126 nan 8.190 nan 0.000 0.454 186 S N 0.052 115.768 115.700 0.028 0.000 2.368 186 S HA -0.169 4.294 4.470 -0.013 0.000 0.225 186 S C 2.003 176.700 174.600 0.162 0.000 1.030 186 S CA 1.508 59.797 58.200 0.148 0.000 0.999 186 S CB -0.232 63.123 63.200 0.258 0.000 0.844 186 S HN 0.370 nan 8.310 nan 0.000 0.459 187 V N 1.327 121.342 119.914 0.168 0.000 2.427 187 V HA -0.136 3.976 4.120 -0.013 0.000 0.248 187 V C 1.843 177.942 176.094 0.009 0.000 1.051 187 V CA 1.701 64.104 62.300 0.171 0.000 1.048 187 V CB -0.737 31.262 31.823 0.293 0.000 0.666 187 V HN 0.516 nan 8.190 nan 0.000 0.456 188 F N 0.027 119.806 119.950 -0.284 0.000 2.069 188 F HA -0.218 4.301 4.527 -0.014 0.000 0.298 188 F C 2.042 177.544 175.800 -0.497 0.000 1.113 188 F CA 1.850 59.372 58.000 -0.796 0.000 1.214 188 F CB -0.432 38.147 39.000 -0.702 0.000 0.978 188 F HN 0.158 nan 8.300 nan 0.000 0.474 189 W N 0.924 122.204 121.300 -0.033 0.000 2.388 189 W HA -0.104 4.548 4.660 -0.014 0.000 0.294 189 W C 2.653 179.051 176.519 -0.202 0.000 1.212 189 W CA 1.364 58.640 57.345 -0.116 0.000 1.271 189 W CB -0.510 28.967 29.460 0.029 0.000 1.126 189 W HN -0.053 nan 8.180 nan 0.000 0.535 190 K N -0.002 120.428 120.400 0.050 0.000 2.032 190 K HA -0.194 4.119 4.320 -0.013 0.000 0.209 190 K C 1.841 178.400 176.600 -0.069 0.000 1.048 190 K CA 2.261 58.546 56.287 -0.003 0.000 0.927 190 K CB -0.407 32.112 32.500 0.031 0.000 0.712 190 K HN 0.018 nan 8.250 nan 0.000 0.441 191 T N 0.840 115.298 114.554 -0.159 0.000 2.701 191 T HA -0.133 4.209 4.350 -0.013 0.000 0.263 191 T C 1.907 176.465 174.700 -0.237 0.000 1.040 191 T CA 1.722 63.711 62.100 -0.185 0.000 1.147 191 T CB -0.416 68.322 68.868 -0.218 0.000 0.865 191 T HN 0.275 nan 8.240 nan 0.000 0.426 192 V N 0.435 120.083 119.914 -0.443 0.000 2.427 192 V HA -0.091 4.021 4.120 -0.013 0.000 0.248 192 V C 2.400 178.434 176.094 -0.099 0.000 1.051 192 V CA 1.758 63.836 62.300 -0.370 0.000 1.048 192 V CB -1.214 30.197 31.823 -0.687 0.000 0.666 192 V HN 0.324 nan 8.190 nan 0.000 0.456 193 S N 0.041 115.717 115.700 -0.039 0.000 2.368 193 S HA -0.137 4.325 4.470 -0.013 0.000 0.225 193 S C 2.093 176.742 174.600 0.082 0.000 1.030 193 S CA 1.884 60.126 58.200 0.070 0.000 0.999 193 S CB -0.471 62.758 63.200 0.049 0.000 0.844 193 S HN 0.671 nan 8.310 nan 0.000 0.459 194 R N 1.101 121.614 120.500 0.021 0.000 2.066 194 R HA 0.003 4.335 4.340 -0.013 0.000 0.232 194 R C 2.426 178.743 176.300 0.029 0.000 1.131 194 R CA 1.177 57.288 56.100 0.017 0.000 0.955 194 R CB -0.115 30.183 30.300 -0.003 0.000 0.851 194 R HN 0.293 nan 8.270 nan 0.000 0.432 195 R N -0.637 119.875 120.500 0.021 0.000 2.096 195 R HA -0.158 4.174 4.340 -0.013 0.000 0.235 195 R C 2.187 178.546 176.300 0.098 0.000 1.127 195 R CA 1.592 57.712 56.100 0.034 0.000 0.968 195 R CB -0.482 29.824 30.300 0.009 0.000 0.861 195 R HN 0.201 nan 8.270 nan 0.000 0.440 196 F N 1.436 121.366 119.950 -0.032 0.000 2.102 196 F HA -0.168 4.351 4.527 -0.013 0.000 0.298 196 F C 2.333 178.133 175.800 -0.000 0.000 1.105 196 F CA 1.392 59.390 58.000 -0.004 0.000 1.239 196 F CB -0.466 38.550 39.000 0.027 0.000 0.991 196 F HN 0.001 nan 8.300 nan 0.000 0.474 197 A N -0.206 122.642 122.820 0.047 0.000 1.898 197 A HA -0.184 4.129 4.320 -0.013 0.000 0.216 197 A C 2.101 179.633 177.584 -0.085 0.000 1.181 197 A CA 1.680 53.686 52.037 -0.052 0.000 0.620 197 A CB -0.876 18.123 19.000 -0.003 0.000 0.819 197 A HN 0.514 nan 8.150 nan 0.000 0.442 198 E N -0.349 119.823 120.200 -0.047 0.000 2.160 198 E HA -0.148 4.195 4.350 -0.013 0.000 0.195 198 E C 1.961 178.517 176.600 -0.073 0.000 0.991 198 E CA 1.026 57.397 56.400 -0.048 0.000 0.810 198 E CB -0.220 29.465 29.700 -0.025 0.000 0.742 198 E HN 0.635 nan 8.360 nan 0.000 0.466 199 A N 0.795 123.553 122.820 -0.103 0.000 2.218 199 A HA 0.340 4.652 4.320 -0.013 0.000 0.209 199 A C 1.094 178.580 177.584 -0.163 0.000 1.168 199 A CA 0.309 52.275 52.037 -0.118 0.000 0.804 199 A CB 0.133 19.067 19.000 -0.110 0.000 0.834 199 A HN 0.200 nan 8.150 nan 0.000 0.482 200 A N -0.336 122.362 122.820 -0.204 0.000 2.371 200 A HA 0.496 4.808 4.320 -0.013 0.000 0.257 200 A C 0.419 177.925 177.584 -0.131 0.000 1.089 200 A CA 0.270 52.180 52.037 -0.212 0.000 0.794 200 A CB -0.370 18.487 19.000 -0.239 0.000 1.029 200 A HN 1.313 nan 8.150 nan 0.000 0.488 201 c N 0.572 119.106 118.600 -0.110 0.000 3.080 201 c HA 0.892 5.454 4.570 -0.013 0.000 0.307 201 c C 0.037 174.086 174.090 -0.068 0.000 1.311 201 c CA -0.187 56.096 56.329 -0.077 0.000 1.533 201 c CB 0.994 43.468 42.510 -0.060 0.000 1.970 201 c HN 1.073 nan 8.230 nan 0.000 0.467 202 D N 0.205 120.571 120.400 -0.057 0.000 4.089 202 D HA -0.196 4.437 4.640 -0.013 0.000 0.141 202 D C -0.309 175.944 176.300 -0.077 0.000 0.858 202 D CA 1.734 55.705 54.000 -0.049 0.000 1.094 202 D CB -1.277 39.507 40.800 -0.027 0.000 0.550 202 D HN 0.917 nan 8.370 nan 0.000 0.562 203 V N 1.379 121.240 119.914 -0.088 0.000 2.385 203 V HA 0.456 4.569 4.120 -0.013 0.000 0.269 203 V C 0.286 176.209 176.094 -0.285 0.000 1.043 203 V CA -0.515 61.676 62.300 -0.182 0.000 0.906 203 V CB 1.257 32.983 31.823 -0.162 0.000 0.995 203 V HN 0.308 nan 8.190 nan 0.000 0.467 204 V N 5.093 124.815 119.914 -0.321 0.000 2.472 204 V HA 0.452 4.564 4.120 -0.013 0.000 0.290 204 V C -0.396 175.404 176.094 -0.490 0.000 1.037 204 V CA -0.741 61.379 62.300 -0.299 0.000 0.908 204 V CB 1.450 33.177 31.823 -0.160 0.000 0.985 204 V HN 0.906 nan 8.190 nan 0.000 0.454 205 H N 1.835 120.744 119.070 -0.269 0.000 2.472 205 H HA 0.736 5.284 4.556 -0.013 0.000 0.338 205 H C -0.584 174.470 175.328 -0.456 0.000 1.133 205 H CA -0.534 55.197 56.048 -0.528 0.000 1.216 205 H CB 2.054 31.264 29.762 -0.921 0.000 1.497 205 H HN 0.490 nan 8.280 nan 0.000 0.500 206 V N 4.426 124.102 119.914 -0.397 0.000 2.638 206 V HA 0.337 4.449 4.120 -0.013 0.000 0.306 206 V C -0.805 175.086 176.094 -0.338 0.000 1.052 206 V CA -0.726 61.349 62.300 -0.376 0.000 0.885 206 V CB 1.445 32.938 31.823 -0.550 0.000 0.999 206 V HN 0.765 nan 8.190 nan 0.000 0.424 207 M N 7.124 126.603 119.600 -0.202 0.000 2.120 207 M HA 0.485 4.958 4.480 -0.013 0.000 0.354 207 M C -0.937 175.325 176.300 -0.062 0.000 1.287 207 M CA -0.020 55.240 55.300 -0.067 0.000 1.103 207 M CB 1.036 33.641 32.600 0.009 0.000 1.623 207 M HN 0.478 nan 8.290 nan 0.000 0.471 208 L N 1.884 123.080 121.223 -0.045 0.000 2.330 208 L HA 0.430 4.762 4.340 -0.013 0.000 0.271 208 L C -0.232 176.629 176.870 -0.014 0.000 1.013 208 L CA -0.941 53.885 54.840 -0.023 0.000 0.816 208 L CB 1.797 43.859 42.059 0.005 0.000 1.287 208 L HN 0.508 nan 8.230 nan 0.000 0.435 209 D N 1.061 121.458 120.400 -0.004 0.000 2.339 209 D HA 0.150 4.783 4.640 -0.013 0.000 0.241 209 D C 1.080 177.352 176.300 -0.046 0.000 1.183 209 D CA -0.142 53.844 54.000 -0.024 0.000 0.859 209 D CB 1.792 42.586 40.800 -0.010 0.000 1.067 209 D HN 0.619 nan 8.370 nan 0.000 0.484 210 G N 2.386 111.128 108.800 -0.096 0.000 2.625 210 G HA2 -0.149 3.804 3.960 -0.013 0.000 0.214 210 G HA3 -0.149 3.804 3.960 -0.013 0.000 0.214 210 G C 1.033 175.860 174.900 -0.122 0.000 1.132 210 G CA 0.175 45.172 45.100 -0.171 0.000 0.782 210 G HN 0.473 nan 8.290 nan 0.000 0.538 211 S N -0.433 115.227 115.700 -0.067 0.000 2.539 211 S HA 0.204 4.667 4.470 -0.013 0.000 0.221 211 S C 2.016 176.602 174.600 -0.023 0.000 0.987 211 S CA -0.586 57.591 58.200 -0.037 0.000 0.929 211 S CB 0.260 63.447 63.200 -0.021 0.000 0.832 211 S HN 0.159 nan 8.310 nan 0.000 0.492 212 R N 1.599 122.086 120.500 -0.022 0.000 2.241 212 R HA -0.018 4.314 4.340 -0.013 0.000 0.224 212 R C 1.633 177.927 176.300 -0.011 0.000 1.101 212 R CA 0.825 56.918 56.100 -0.012 0.000 0.995 212 R CB -0.588 29.708 30.300 -0.006 0.000 0.870 212 R HN 0.457 nan 8.270 nan 0.000 0.463 213 S N -0.767 114.927 115.700 -0.010 0.000 1.539 213 S HA -0.190 4.272 4.470 -0.013 0.000 0.239 213 S C -0.022 174.575 174.600 -0.004 0.000 0.755 213 S CA 1.697 59.894 58.200 -0.006 0.000 1.322 213 S CB -0.768 62.429 63.200 -0.006 0.000 1.628 213 S HN 0.366 nan 8.310 nan 0.000 0.515 214 K N 1.957 122.350 120.400 -0.012 0.000 2.229 214 K HA 0.405 4.717 4.320 -0.013 0.000 0.247 214 K C 1.212 177.813 176.600 0.001 0.000 1.117 214 K CA 0.012 56.287 56.287 -0.020 0.000 1.036 214 K CB -0.003 32.461 32.500 -0.060 0.000 1.654 214 K HN 0.557 nan 8.250 nan 0.000 0.405 215 I N 0.914 121.505 120.570 0.035 0.000 2.127 215 I HA -0.236 3.926 4.170 -0.013 0.000 0.241 215 I C 1.081 177.284 176.117 0.143 0.000 1.075 215 I CA 1.374 62.711 61.300 0.061 0.000 1.334 215 I CB -0.108 37.923 38.000 0.052 0.000 1.040 215 I HN 0.289 nan 8.210 nan 0.000 0.405 216 F N 1.931 121.902 119.950 0.035 0.000 2.408 216 F HA 0.377 4.897 4.527 -0.012 0.000 0.344 216 F C -0.392 175.439 175.800 0.052 0.000 1.112 216 F CA -1.103 56.941 58.000 0.073 0.000 1.096 216 F CB 0.669 39.719 39.000 0.083 0.000 1.129 216 F HN -0.123 nan 8.300 nan 0.000 0.486 217 D N 5.719 125.625 120.400 -0.822 0.000 2.469 217 D HA 0.151 4.783 4.640 -0.013 0.000 0.251 217 D C 0.607 176.362 176.300 -0.909 0.000 1.173 217 D CA -0.294 53.300 54.000 -0.677 0.000 0.882 217 D CB 1.607 42.240 40.800 -0.278 0.000 1.129 217 D HN 0.768 nan 8.370 nan 0.000 0.549 218 K N 2.139 122.020 120.400 -0.865 0.000 2.211 218 K HA -0.149 4.163 4.320 -0.013 0.000 0.204 218 K C 0.446 176.918 176.600 -0.212 0.000 1.047 218 K CA 1.338 57.334 56.287 -0.486 0.000 0.935 218 K CB 0.370 32.759 32.500 -0.185 0.000 0.728 218 K HN 0.271 nan 8.250 nan 0.000 0.452 219 D N 0.165 120.451 120.400 -0.190 0.000 2.323 219 D HA -0.051 4.582 4.640 -0.013 0.000 0.209 219 D C 0.574 176.814 176.300 -0.099 0.000 0.973 219 D CA 0.402 54.351 54.000 -0.086 0.000 0.874 219 D CB 0.136 40.908 40.800 -0.047 0.000 0.930 219 D HN 0.229 nan 8.370 nan 0.000 0.521 220 S N -0.971 114.644 115.700 -0.142 0.000 2.587 220 S HA 0.027 4.489 4.470 -0.013 0.000 0.260 220 S C 1.509 176.044 174.600 -0.109 0.000 1.353 220 S CA -0.215 57.912 58.200 -0.121 0.000 0.995 220 S CB 0.880 64.039 63.200 -0.068 0.000 0.912 220 S HN 0.039 nan 8.310 nan 0.000 0.568 221 T N 0.799 115.271 114.554 -0.138 0.000 2.684 221 T HA -0.104 4.239 4.350 -0.013 0.000 0.267 221 T C 1.258 175.927 174.700 -0.051 0.000 1.036 221 T CA 1.744 63.773 62.100 -0.117 0.000 1.148 221 T CB -0.662 68.107 68.868 -0.164 0.000 0.863 221 T HN 0.596 nan 8.240 nan 0.000 0.436 222 F N 2.219 122.075 119.950 -0.156 0.000 2.069 222 F HA -0.032 4.487 4.527 -0.013 0.000 0.298 222 F C 2.412 178.223 175.800 0.019 0.000 1.113 222 F CA 1.524 59.472 58.000 -0.086 0.000 1.214 222 F CB -0.952 38.006 39.000 -0.071 0.000 0.978 222 F HN 0.167 nan 8.300 nan 0.000 0.474 223 G N -1.402 107.334 108.800 -0.107 0.000 2.443 223 G HA2 -0.167 3.785 3.960 -0.013 0.000 0.219 223 G HA3 -0.167 3.785 3.960 -0.013 0.000 0.219 223 G C 1.534 176.377 174.900 -0.095 0.000 1.131 223 G CA 0.998 46.050 45.100 -0.080 0.000 0.775 223 G HN 0.543 nan 8.290 nan 0.000 0.547 224 S N -1.340 114.327 115.700 -0.055 0.000 2.506 224 S HA 0.252 4.714 4.470 -0.013 0.000 0.219 224 S C 1.682 176.349 174.600 0.112 0.000 1.031 224 S CA 0.646 58.892 58.200 0.078 0.000 0.911 224 S CB 0.691 63.913 63.200 0.037 0.000 0.812 224 S HN 0.052 nan 8.310 nan 0.000 0.497 225 V N 1.124 121.039 119.914 0.001 0.000 2.996 225 V HA 0.160 4.272 4.120 -0.013 0.000 0.235 225 V C 2.457 178.524 176.094 -0.046 0.000 1.205 225 V CA 0.625 62.930 62.300 0.008 0.000 1.225 225 V CB -0.375 31.443 31.823 -0.008 0.000 0.995 225 V HN 0.318 nan 8.190 nan 0.000 0.484 226 Q N 0.593 120.313 119.800 -0.132 0.000 2.062 226 Q HA -0.112 4.220 4.340 -0.013 0.000 0.196 226 Q C 2.350 178.184 176.000 -0.277 0.000 0.967 226 Q CA 1.914 57.631 55.803 -0.143 0.000 0.832 226 Q CB -0.286 28.438 28.738 -0.024 0.000 0.899 226 Q HN 0.657 nan 8.270 nan 0.000 0.442 227 V N -1.226 118.347 119.914 -0.569 0.000 2.380 227 V HA -0.291 3.822 4.120 -0.013 0.000 0.251 227 V C 1.337 177.144 176.094 -0.479 0.000 1.063 227 V CA 2.182 64.101 62.300 -0.635 0.000 1.055 227 V CB -1.070 30.233 31.823 -0.866 0.000 0.657 227 V HN 0.345 nan 8.190 nan 0.000 0.455 228 H N 0.189 119.172 119.070 -0.147 0.000 2.551 228 H HA 0.216 4.765 4.556 -0.012 0.000 0.266 228 H C 1.657 176.941 175.328 -0.074 0.000 0.977 228 H CA 0.921 56.912 56.048 -0.094 0.000 1.163 228 H CB -0.078 29.640 29.762 -0.073 0.000 1.381 228 H HN 0.437 nan 8.280 nan 0.000 0.581 229 N N 0.446 119.136 118.700 -0.017 0.000 2.203 229 N HA 0.072 4.805 4.740 -0.013 0.000 0.207 229 N C -0.478 175.005 175.510 -0.044 0.000 1.130 229 N CA 0.057 53.097 53.050 -0.018 0.000 0.861 229 N CB 0.891 39.372 38.487 -0.010 0.000 1.005 229 N HN 0.269 nan 8.380 nan 0.000 0.507 230 L N 2.374 123.555 121.223 -0.070 0.000 2.418 230 L HA 0.098 4.431 4.340 -0.013 0.000 0.274 230 L C 0.273 177.111 176.870 -0.053 0.000 1.135 230 L CA -0.070 54.727 54.840 -0.070 0.000 0.870 230 L CB 0.479 42.487 42.059 -0.084 0.000 1.154 230 L HN -0.165 nan 8.230 nan 0.000 0.462 231 Q N 5.995 125.766 119.800 -0.048 0.000 2.322 231 Q HA 0.194 4.526 4.340 -0.013 0.000 0.256 231 Q C -1.618 174.360 176.000 -0.037 0.000 0.960 231 Q CA -2.056 53.724 55.803 -0.037 0.000 0.934 231 Q CB 1.128 29.844 28.738 -0.035 0.000 1.200 231 Q HN 0.394 nan 8.270 nan 0.000 0.435 232 P HA -0.158 nan 4.420 nan 0.000 0.226 232 P C 0.189 177.474 177.300 -0.025 0.000 1.146 232 P CA 1.071 64.155 63.100 -0.027 0.000 0.773 232 P CB 0.566 32.254 31.700 -0.021 0.000 0.772 233 E N -0.306 119.879 120.200 -0.025 0.000 2.385 233 E HA -0.015 4.327 4.350 -0.013 0.000 0.194 233 E C 1.781 178.365 176.600 -0.026 0.000 1.013 233 E CA 0.842 57.228 56.400 -0.023 0.000 0.866 233 E CB -0.043 29.644 29.700 -0.020 0.000 0.832 233 E HN 0.360 nan 8.360 nan 0.000 0.500 234 K N -0.611 119.769 120.400 -0.033 0.000 2.344 234 K HA 0.219 4.531 4.320 -0.013 0.000 0.200 234 K C -0.036 176.538 176.600 -0.044 0.000 1.132 234 K CA 0.124 56.388 56.287 -0.039 0.000 0.935 234 K CB 1.055 33.526 32.500 -0.047 0.000 1.089 234 K HN -0.166 nan 8.250 nan 0.000 0.496 235 V N 3.903 123.788 119.914 -0.048 0.000 2.383 235 V HA 0.052 4.165 4.120 -0.013 0.000 0.275 235 V C 0.707 176.773 176.094 -0.046 0.000 1.036 235 V CA -0.305 61.961 62.300 -0.056 0.000 0.889 235 V CB 1.424 33.208 31.823 -0.065 0.000 0.985 235 V HN 0.240 nan 8.190 nan 0.000 0.459 236 Q N 2.552 122.324 119.800 -0.047 0.000 2.165 236 Q HA 0.141 4.473 4.340 -0.013 0.000 0.197 236 Q C 0.411 176.387 176.000 -0.040 0.000 0.952 236 Q CA 0.766 56.547 55.803 -0.037 0.000 0.848 236 Q CB 0.192 28.911 28.738 -0.032 0.000 0.931 236 Q HN 0.696 nan 8.270 nan 0.000 0.470 237 T N 1.536 116.050 114.554 -0.065 0.000 2.916 237 T HA 0.526 4.868 4.350 -0.013 0.000 0.298 237 T C -1.181 173.446 174.700 -0.121 0.000 1.031 237 T CA -0.633 61.418 62.100 -0.081 0.000 0.993 237 T CB 1.987 70.796 68.868 -0.099 0.000 1.045 237 T HN 0.035 nan 8.240 nan 0.000 0.454 238 L N 2.616 123.786 121.223 -0.088 0.000 2.296 238 L HA 0.623 4.956 4.340 -0.013 0.000 0.286 238 L C -0.170 176.544 176.870 -0.261 0.000 1.023 238 L CA -0.291 54.478 54.840 -0.119 0.000 0.812 238 L CB 1.122 43.210 42.059 0.048 0.000 1.223 238 L HN 0.707 nan 8.230 nan 0.000 0.421 239 E N 4.245 124.226 120.200 -0.364 0.000 2.129 239 E HA 0.669 5.011 4.350 -0.013 0.000 0.268 239 E C -1.204 175.186 176.600 -0.350 0.000 0.900 239 E CA -0.796 55.378 56.400 -0.376 0.000 0.755 239 E CB 1.391 30.956 29.700 -0.225 0.000 1.117 239 E HN 0.818 nan 8.360 nan 0.000 0.410 240 A N 4.743 127.359 122.820 -0.340 0.000 2.301 240 A HA 0.385 4.697 4.320 -0.013 0.000 0.298 240 A C -1.288 176.325 177.584 0.048 0.000 1.185 240 A CA -0.590 51.351 52.037 -0.160 0.000 0.830 240 A CB 0.397 19.402 19.000 0.009 0.000 1.112 240 A HN 0.613 nan 8.150 nan 0.000 0.508 241 W N 3.224 124.443 121.300 -0.136 0.000 2.298 241 W HA 0.436 5.088 4.660 -0.012 0.000 0.327 241 W C -0.677 175.731 176.519 -0.185 0.000 0.988 241 W CA -1.210 56.020 57.345 -0.191 0.000 1.448 241 W CB 0.701 29.998 29.460 -0.270 0.000 1.243 241 W HN 0.347 nan 8.180 nan 0.000 0.388 242 V N 6.454 126.393 119.914 0.042 0.000 2.415 242 V HA 0.082 4.195 4.120 -0.013 0.000 0.267 242 V C 0.618 176.668 176.094 -0.073 0.000 1.042 242 V CA -0.381 61.896 62.300 -0.038 0.000 1.000 242 V CB -0.039 31.745 31.823 -0.066 0.000 1.015 242 V HN 0.115 nan 8.190 nan 0.000 0.478 243 I N 4.917 125.442 120.570 -0.075 0.000 2.352 243 I HA 0.313 4.476 4.170 -0.013 0.000 0.290 243 I C 0.564 176.657 176.117 -0.040 0.000 1.036 243 I CA -0.278 60.993 61.300 -0.048 0.000 1.336 243 I CB 0.164 38.128 38.000 -0.060 0.000 1.407 243 I HN 0.578 nan 8.210 nan 0.000 0.497 244 H N 3.378 122.393 119.070 -0.093 0.000 2.597 244 H HA 0.327 4.875 4.556 -0.012 0.000 0.370 244 H C 1.083 176.407 175.328 -0.006 0.000 1.281 244 H CA -0.088 55.942 56.048 -0.030 0.000 1.422 244 H CB 0.565 30.337 29.762 0.017 0.000 1.524 244 H HN 0.746 nan 8.280 nan 0.000 0.607 245 G N 0.717 109.584 108.800 0.111 0.000 2.985 245 G HA2 0.430 4.383 3.960 -0.013 0.000 0.282 245 G HA3 0.430 4.383 3.960 -0.013 0.000 0.282 245 G C 0.746 175.692 174.900 0.077 0.000 0.791 245 G CA 0.235 45.373 45.100 0.064 0.000 1.934 245 G HN 0.935 nan 8.290 nan 0.000 0.563 246 G N 0.929 109.773 108.800 0.074 0.000 2.575 246 G HA2 0.148 4.100 3.960 -0.013 0.000 0.267 246 G HA3 0.148 4.100 3.960 -0.013 0.000 0.267 246 G C 0.630 175.576 174.900 0.077 0.000 1.264 246 G CA 0.386 45.524 45.100 0.064 0.000 0.935 246 G HN 1.634 nan 8.290 nan 0.000 0.568 247 R N 0.421 120.954 120.500 0.055 0.000 3.268 247 R HA 0.685 5.017 4.340 -0.013 0.000 0.217 247 R C 0.584 176.912 176.300 0.047 0.000 1.568 247 R CA 1.960 58.087 56.100 0.046 0.000 1.322 247 R CB -1.258 nan 30.300 nan 0.000 1.280 247 R HN 2.003 nan 8.270 nan 0.000 0.667 248 E N -0.444 119.800 120.200 0.073 0.000 2.250 248 E HA 0.523 4.866 4.350 -0.013 0.000 0.265 248 E C 0.368 176.998 176.600 0.050 0.000 1.033 248 E CA -0.047 56.395 56.400 0.071 0.000 0.888 248 E CB 0.791 nan 29.700 nan 0.000 1.151 248 E HN 0.854 nan 8.360 nan 0.000 0.412 249 D N 0.999 121.418 120.400 0.033 0.000 3.110 249 D HA 0.468 5.100 4.640 -0.013 0.000 0.254 249 D C 0.271 176.580 176.300 0.016 0.000 1.283 249 D CA 0.207 54.203 54.000 -0.007 0.000 0.944 249 D CB -0.229 nan 40.800 nan 0.000 1.066 249 D HN 0.363 nan 8.370 nan 0.000 0.496 250 S N -0.251 115.497 115.700 0.080 0.000 2.607 250 S HA 0.775 5.237 4.470 -0.013 0.000 0.272 250 S C 0.654 175.382 174.600 0.214 0.000 1.166 250 S CA -0.593 57.723 58.200 0.193 0.000 1.021 250 S CB 0.773 64.207 63.200 0.390 0.000 1.113 250 S HN 0.620 nan 8.310 nan 0.000 0.531 251 R N 0.640 121.312 120.500 0.286 0.000 2.810 251 R HA 0.517 4.849 4.340 -0.013 0.000 0.245 251 R C -0.994 175.516 176.300 0.350 0.000 1.168 251 R CA -0.860 55.382 56.100 0.237 0.000 1.096 251 R CB 0.098 30.485 30.300 0.145 0.000 1.259 251 R HN 0.444 nan 8.270 nan 0.000 0.518 252 D N 0.587 121.128 120.400 0.236 0.000 2.422 252 D HA 0.102 4.734 4.640 -0.013 0.000 0.227 252 D C 0.305 176.681 176.300 0.127 0.000 1.190 252 D CA -0.031 54.092 54.000 0.204 0.000 0.905 252 D CB 0.335 41.227 40.800 0.153 0.000 1.034 252 D HN 0.498 nan 8.370 nan 0.000 0.507 253 L N 2.489 123.771 121.223 0.099 0.000 2.610 253 L HA -0.004 4.329 4.340 -0.013 0.000 0.232 253 L C 1.756 178.647 176.870 0.035 0.000 1.149 253 L CA -0.019 54.830 54.840 0.015 0.000 0.872 253 L CB -0.122 41.855 42.059 -0.137 0.000 0.992 253 L HN 0.496 nan 8.230 nan 0.000 0.447 254 c N -0.422 118.214 118.600 0.060 0.000 2.539 254 c HA -0.063 4.499 4.570 -0.013 0.000 0.271 254 c C 2.424 176.574 174.090 0.100 0.000 1.412 254 c CA 0.259 56.643 56.329 0.092 0.000 1.729 254 c CB -0.786 41.775 42.510 0.084 0.000 1.739 254 c HN 0.519 nan 8.230 nan 0.000 0.570 255 Q N 0.853 120.699 119.800 0.077 0.000 2.356 255 Q HA 0.110 4.442 4.340 -0.013 0.000 0.205 255 Q C 0.285 176.318 176.000 0.055 0.000 0.901 255 Q CA 0.097 55.940 55.803 0.067 0.000 0.938 255 Q CB -0.065 28.710 28.738 0.062 0.000 1.081 255 Q HN 0.667 nan 8.270 nan 0.000 0.517 256 D N -0.294 120.139 120.400 0.054 0.000 2.506 256 D HA -0.068 4.564 4.640 -0.013 0.000 0.234 256 D C -1.631 174.696 176.300 0.046 0.000 1.143 256 D CA -0.969 53.058 54.000 0.045 0.000 0.871 256 D CB 1.130 41.956 40.800 0.043 0.000 1.190 256 D HN 0.022 nan 8.370 nan 0.000 0.459 257 P HA -0.138 nan 4.420 nan 0.000 0.218 257 P C 1.153 178.485 177.300 0.053 0.000 1.149 257 P CA 1.466 64.588 63.100 0.036 0.000 0.817 257 P CB -0.078 31.641 31.700 0.031 0.000 0.785 258 T N -3.337 111.265 114.554 0.080 0.000 2.904 258 T HA -0.069 4.273 4.350 -0.013 0.000 0.267 258 T C 1.753 176.555 174.700 0.171 0.000 1.059 258 T CA 0.777 62.970 62.100 0.156 0.000 1.137 258 T CB -0.925 68.040 68.868 0.161 0.000 0.879 258 T HN -0.150 nan 8.240 nan 0.000 0.467 259 I N 1.563 122.190 120.570 0.096 0.000 2.252 259 I HA -0.009 4.153 4.170 -0.013 0.000 0.245 259 I C 2.465 178.519 176.117 -0.106 0.000 1.102 259 I CA 1.106 62.425 61.300 0.031 0.000 1.385 259 I CB -0.929 37.141 38.000 0.117 0.000 1.064 259 I HN 0.248 nan 8.210 nan 0.000 0.414 260 K N 0.594 120.969 120.400 -0.042 0.000 2.283 260 K HA -0.158 4.154 4.320 -0.013 0.000 0.202 260 K C 1.886 178.417 176.600 -0.114 0.000 1.048 260 K CA 0.699 56.942 56.287 -0.073 0.000 0.948 260 K CB -0.076 32.416 32.500 -0.015 0.000 0.742 260 K HN 0.490 nan 8.250 nan 0.000 0.458 261 E N 0.753 120.915 120.200 -0.064 0.000 2.033 261 E HA -0.138 4.204 4.350 -0.013 0.000 0.189 261 E C 1.993 178.487 176.600 -0.176 0.000 0.979 261 E CA 0.351 56.732 56.400 -0.031 0.000 0.802 261 E CB 0.022 29.791 29.700 0.115 0.000 0.763 261 E HN 0.025 nan 8.360 nan 0.000 0.449 262 L N 2.231 123.234 121.223 -0.366 0.000 2.013 262 L HA -0.248 4.085 4.340 -0.013 0.000 0.212 262 L C 2.263 178.621 176.870 -0.854 0.000 1.073 262 L CA 2.326 56.647 54.840 -0.865 0.000 0.753 262 L CB -0.744 40.643 42.059 -1.120 0.000 0.890 262 L HN 0.257 nan 8.230 nan 0.000 0.432 263 E N -1.167 118.439 120.200 -0.989 0.000 2.097 263 E HA -0.233 4.110 4.350 -0.013 0.000 0.196 263 E C 2.076 178.441 176.600 -0.392 0.000 1.000 263 E CA 1.495 57.352 56.400 -0.905 0.000 0.804 263 E CB -0.060 29.312 29.700 -0.547 0.000 0.740 263 E HN 0.624 nan 8.360 nan 0.000 0.454 264 S N 0.324 115.860 115.700 -0.273 0.000 2.356 264 S HA -0.144 4.318 4.470 -0.013 0.000 0.223 264 S C 1.937 176.451 174.600 -0.143 0.000 1.032 264 S CA 1.134 59.243 58.200 -0.152 0.000 1.005 264 S CB -0.209 62.934 63.200 -0.094 0.000 0.867 264 S HN 0.283 nan 8.310 nan 0.000 0.449 265 I N 1.647 122.105 120.570 -0.186 0.000 2.127 265 I HA -0.211 3.951 4.170 -0.013 0.000 0.241 265 I C 2.260 178.291 176.117 -0.143 0.000 1.075 265 I CA 1.418 62.636 61.300 -0.137 0.000 1.334 265 I CB -0.460 37.445 38.000 -0.158 0.000 1.040 265 I HN 0.353 nan 8.210 nan 0.000 0.405 266 I N -2.295 118.150 120.570 -0.208 0.000 2.928 266 I HA -0.067 4.095 4.170 -0.013 0.000 0.266 266 I C 2.301 178.376 176.117 -0.070 0.000 1.234 266 I CA 1.055 62.275 61.300 -0.135 0.000 1.483 266 I CB -0.314 37.622 38.000 -0.106 0.000 1.097 266 I HN -0.038 nan 8.210 nan 0.000 0.455 267 S N 1.443 117.098 115.700 -0.075 0.000 2.368 267 S HA -0.111 4.351 4.470 -0.013 0.000 0.224 267 S C 1.914 176.497 174.600 -0.030 0.000 1.029 267 S CA 1.461 59.639 58.200 -0.036 0.000 0.988 267 S CB -0.249 62.928 63.200 -0.039 0.000 0.838 267 S HN 0.401 nan 8.310 nan 0.000 0.462 268 K N 1.346 121.724 120.400 -0.036 0.000 2.152 268 K HA 0.032 4.344 4.320 -0.013 0.000 0.206 268 K C 2.007 178.597 176.600 -0.016 0.000 1.048 268 K CA 0.930 57.204 56.287 -0.022 0.000 0.933 268 K CB -0.096 32.394 32.500 -0.018 0.000 0.721 268 K HN 0.215 nan 8.250 nan 0.000 0.447 269 R N 0.360 120.847 120.500 -0.021 0.000 2.316 269 R HA 0.009 4.342 4.340 -0.013 0.000 0.202 269 R C 0.031 176.321 176.300 -0.017 0.000 1.029 269 R CA 0.477 56.567 56.100 -0.018 0.000 1.018 269 R CB -0.517 29.766 30.300 -0.028 0.000 0.888 269 R HN 0.377 nan 8.270 nan 0.000 0.471 270 N N 0.351 119.041 118.700 -0.015 0.000 2.806 270 N HA -0.161 4.572 4.740 -0.013 0.000 0.248 270 N C -1.223 174.280 175.510 -0.011 0.000 1.081 270 N CA 0.032 53.076 53.050 -0.011 0.000 0.680 270 N CB -0.606 37.875 38.487 -0.011 0.000 0.941 270 N HN 0.147 nan 8.380 nan 0.000 0.554 271 I N 1.282 121.847 120.570 -0.009 0.000 2.647 271 I HA 0.208 4.371 4.170 -0.013 0.000 0.295 271 I C 0.177 176.306 176.117 0.020 0.000 1.078 271 I CA -0.762 60.536 61.300 -0.004 0.000 1.048 271 I CB 2.041 40.033 38.000 -0.012 0.000 1.239 271 I HN 0.063 nan 8.210 nan 0.000 0.421 272 Q N 3.718 123.529 119.800 0.019 0.000 2.327 272 Q HA 0.326 4.658 4.340 -0.013 0.000 0.254 272 Q C -1.245 174.809 176.000 0.090 0.000 0.952 272 Q CA -0.102 55.725 55.803 0.040 0.000 0.884 272 Q CB 1.515 30.258 28.738 0.008 0.000 1.224 272 Q HN 0.367 nan 8.270 nan 0.000 0.422 273 F N 1.225 121.147 119.950 -0.047 0.000 2.444 273 F HA 0.429 4.949 4.527 -0.012 0.000 0.342 273 F C -0.422 175.360 175.800 -0.030 0.000 1.121 273 F CA -0.431 57.538 58.000 -0.052 0.000 0.997 273 F CB 1.710 40.673 39.000 -0.062 0.000 1.130 273 F HN 0.423 nan 8.300 nan 0.000 0.454 274 S N 4.955 120.199 115.700 -0.759 0.000 2.566 274 S HA 0.771 5.233 4.470 -0.013 0.000 0.298 274 S C -1.571 172.503 174.600 -0.877 0.000 1.083 274 S CA -0.484 57.374 58.200 -0.569 0.000 0.978 274 S CB 1.331 64.376 63.200 -0.259 0.000 1.073 274 S HN 0.891 nan 8.310 nan 0.000 0.491 275 c N 4.399 122.749 118.600 -0.416 0.000 2.608 275 c HA 0.765 5.328 4.570 -0.013 0.000 0.325 275 c C -1.723 172.337 174.090 -0.051 0.000 1.147 275 c CA -0.647 55.543 56.329 -0.233 0.000 1.359 275 c CB 0.865 43.329 42.510 -0.076 0.000 1.912 275 c HN 0.874 nan 8.230 nan 0.000 0.466 276 K N 4.346 124.758 120.400 0.020 0.000 2.378 276 K HA 0.427 4.739 4.320 -0.013 0.000 0.252 276 K C -0.977 175.571 176.600 -0.087 0.000 0.931 276 K CA -0.513 55.763 56.287 -0.019 0.000 0.794 276 K CB 1.732 34.216 32.500 -0.027 0.000 1.181 276 K HN 0.689 nan 8.250 nan 0.000 0.425 277 N N 2.662 121.248 118.700 -0.190 0.000 2.422 277 N HA 0.261 4.993 4.740 -0.013 0.000 0.264 277 N C -0.262 174.952 175.510 -0.493 0.000 1.063 277 N CA -0.131 52.700 53.050 -0.365 0.000 0.959 277 N CB 0.982 38.999 38.487 -0.783 0.000 1.087 277 N HN 0.413 nan 8.380 nan 0.000 0.483 278 I N 3.647 123.982 120.570 -0.392 0.000 2.287 278 I HA 0.089 4.251 4.170 -0.013 0.000 0.290 278 I C 0.557 176.484 176.117 -0.316 0.000 1.069 278 I CA -0.465 60.585 61.300 -0.417 0.000 1.237 278 I CB 0.300 37.934 38.000 -0.609 0.000 1.418 278 I HN 0.467 nan 8.210 nan 0.000 0.481 279 Y N 4.738 124.864 120.300 -0.290 0.000 2.206 279 Y HA -0.019 4.523 4.550 -0.013 0.000 0.292 279 Y C 1.935 177.730 175.900 -0.175 0.000 1.123 279 Y CA 0.866 58.697 58.100 -0.449 0.000 1.142 279 Y CB 0.063 38.294 38.460 -0.381 0.000 1.006 279 Y HN 0.541 nan 8.280 nan 0.000 0.518 280 R N 0.746 121.292 120.500 0.077 0.000 2.363 280 R HA 0.349 4.682 4.340 -0.013 0.000 0.297 280 R C -2.472 173.888 176.300 0.098 0.000 1.208 280 R CA -1.836 54.310 56.100 0.077 0.000 1.121 280 R CB -0.643 nan 30.300 nan 0.000 1.124 280 R HN -0.003 nan 8.270 nan 0.000 0.561 281 P HA -0.320 nan 4.420 nan 0.000 0.217 281 P C 0.677 178.092 177.300 0.192 0.000 1.162 281 P CA 1.976 65.155 63.100 0.131 0.000 0.901 281 P CB 0.296 32.045 31.700 0.082 0.000 0.793 282 D N 0.176 120.646 120.400 0.117 0.000 2.126 282 D HA -0.234 4.398 4.640 -0.013 0.000 0.190 282 D C 1.732 178.085 176.300 0.087 0.000 1.001 282 D CA 1.434 55.486 54.000 0.088 0.000 0.841 282 D CB -0.762 40.073 40.800 0.057 0.000 0.949 282 D HN 0.268 nan 8.370 nan 0.000 0.446 283 K N -0.361 120.094 120.400 0.092 0.000 2.148 283 K HA -0.087 4.225 4.320 -0.013 0.000 0.204 283 K C 2.108 178.760 176.600 0.088 0.000 1.050 283 K CA 0.405 56.734 56.287 0.071 0.000 0.942 283 K CB -0.246 32.290 32.500 0.061 0.000 0.724 283 K HN 0.077 nan 8.250 nan 0.000 0.446 284 F N 1.853 121.797 119.950 -0.009 0.000 2.026 284 F HA -0.256 4.264 4.527 -0.013 0.000 0.296 284 F C 1.867 177.671 175.800 0.008 0.000 1.133 284 F CA 1.344 59.331 58.000 -0.021 0.000 1.188 284 F CB -0.497 38.478 39.000 -0.041 0.000 0.968 284 F HN -0.094 nan 8.300 nan 0.000 0.476 285 L N 0.208 121.428 121.223 -0.005 0.000 2.263 285 L HA -0.245 4.087 4.340 -0.013 0.000 0.216 285 L C 2.093 178.883 176.870 -0.134 0.000 1.111 285 L CA 1.887 56.666 54.840 -0.102 0.000 0.773 285 L CB -0.876 41.227 42.059 0.073 0.000 0.906 285 L HN 0.432 nan 8.230 nan 0.000 0.439 286 Q N -1.839 117.909 119.800 -0.087 0.000 2.297 286 Q HA -0.042 4.290 4.340 -0.013 0.000 0.203 286 Q C 2.349 178.287 176.000 -0.102 0.000 0.931 286 Q CA 0.861 56.618 55.803 -0.076 0.000 0.885 286 Q CB -0.032 28.685 28.738 -0.034 0.000 0.991 286 Q HN 0.433 nan 8.270 nan 0.000 0.498 287 c N -0.848 117.680 118.600 -0.119 0.000 2.413 287 c HA -0.087 4.476 4.570 -0.013 0.000 0.276 287 c C 2.423 176.407 174.090 -0.177 0.000 1.248 287 c CA 0.913 57.166 56.329 -0.126 0.000 1.742 287 c CB -0.871 41.573 42.510 -0.109 0.000 2.017 287 c HN 0.333 nan 8.230 nan 0.000 0.481 288 V N 0.525 120.270 119.914 -0.282 0.000 2.358 288 V HA -0.208 3.905 4.120 -0.013 0.000 0.246 288 V C 2.432 178.399 176.094 -0.212 0.000 1.047 288 V CA 1.916 64.037 62.300 -0.298 0.000 1.035 288 V CB -0.586 30.971 31.823 -0.444 0.000 0.658 288 V HN 0.539 nan 8.190 nan 0.000 0.452 289 K N 0.656 120.949 120.400 -0.179 0.000 2.211 289 K HA -0.034 4.278 4.320 -0.013 0.000 0.203 289 K C 0.974 177.514 176.600 -0.100 0.000 1.050 289 K CA 1.230 57.439 56.287 -0.131 0.000 0.945 289 K CB -0.169 32.268 32.500 -0.104 0.000 0.732 289 K HN 0.650 nan 8.250 nan 0.000 0.451 290 N N 0.439 119.082 118.700 -0.094 0.000 2.750 290 N HA 0.258 4.991 4.740 -0.013 0.000 0.253 290 N C -2.503 172.967 175.510 -0.067 0.000 1.408 290 N CA -0.800 52.208 53.050 -0.070 0.000 0.780 290 N CB 0.858 39.312 38.487 -0.055 0.000 1.191 290 N HN 0.013 nan 8.380 nan 0.000 0.511 291 P HA 0.483 nan 4.420 nan 0.000 0.261 291 P C 0.380 177.655 177.300 -0.041 0.000 1.183 291 P CA 1.713 64.779 63.100 -0.057 0.000 0.761 291 P CB -0.688 nan 31.700 nan 0.000 0.785 292 E N 0.226 120.406 120.200 -0.034 0.000 6.822 292 E HA 0.361 4.703 4.350 -0.013 0.000 0.220 292 E C -0.045 176.539 176.600 -0.026 0.000 1.203 292 E CA 1.480 57.865 56.400 -0.025 0.000 1.484 292 E CB -2.374 nan 29.700 nan 0.000 0.945 292 E HN 2.165 nan 8.360 nan 0.000 0.289 293 D N 0.092 120.477 120.400 -0.025 0.000 3.505 293 D HA 0.730 5.362 4.640 -0.013 0.000 0.116 293 D C 0.455 176.740 176.300 -0.023 0.000 0.789 293 D CA 1.288 55.274 54.000 -0.023 0.000 2.060 293 D CB -1.614 nan 40.800 nan 0.000 0.797 293 D HN 2.622 nan 8.370 nan 0.000 0.925 294 S N -0.151 115.538 115.700 -0.018 0.000 3.899 294 S HA 0.642 5.104 4.470 -0.013 0.000 0.633 294 S C 1.689 176.281 174.600 -0.013 0.000 0.586 294 S CA 1.158 59.349 58.200 -0.016 0.000 1.206 294 S CB -1.755 nan 63.200 nan 0.000 0.635 294 S HN 2.551 nan 8.310 nan 0.000 0.818 295 S N -2.442 113.251 115.700 -0.011 0.000 3.490 295 S HA 0.194 4.656 4.470 -0.013 0.000 0.301 295 S C 1.509 176.105 174.600 -0.006 0.000 1.233 295 S CA 1.628 59.823 58.200 -0.008 0.000 0.914 295 S CB -2.433 nan 63.200 nan 0.000 1.047 295 S HN 2.713 nan 8.310 nan 0.000 0.602 296 c N 0.000 118.594 118.600 -0.010 0.000 2.653 296 c HA 0.000 4.562 4.570 -0.013 0.000 0.325 296 c CA 0.000 56.322 56.329 -0.011 0.000 1.963 296 c CB 0.000 42.499 42.510 -0.018 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568