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 2i66_1_B DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK 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 0.000 176.261 176.300 -0.065 0.000 0.893 45 R CA 0.000 56.015 56.100 -0.141 0.000 0.921 45 R CB 0.000 30.034 30.300 -0.444 0.000 0.687 46 W N 1.148 122.445 121.300 -0.005 0.000 3.278 46 W HA 0.404 5.055 4.660 -0.014 0.000 0.308 46 W C -0.058 176.456 176.519 -0.008 0.000 1.253 46 W CA -0.429 56.914 57.345 -0.003 0.000 1.759 46 W CB 0.332 29.791 29.460 -0.003 0.000 1.093 46 W HN -0.003 nan 8.180 nan 0.000 0.648 47 R N 1.959 122.195 120.500 -0.441 0.000 2.540 47 R HA 0.431 4.763 4.340 -0.013 0.000 0.287 47 R C -0.282 175.913 176.300 -0.176 0.000 0.980 47 R CA -0.685 55.264 56.100 -0.252 0.000 0.966 47 R CB 1.643 31.722 30.300 -0.368 0.000 1.106 47 R HN 0.133 nan 8.270 nan 0.000 0.480 48 Q N -0.137 119.601 119.800 -0.105 0.000 2.301 48 Q HA 0.264 4.596 4.340 -0.013 0.000 0.267 48 Q C 0.377 176.260 176.000 -0.195 0.000 1.035 48 Q CA -0.594 55.145 55.803 -0.107 0.000 0.856 48 Q CB 2.211 30.937 28.738 -0.020 0.000 1.337 48 Q HN 0.524 nan 8.270 nan 0.000 0.450 49 T N 0.007 114.371 114.554 -0.318 0.000 2.857 49 T HA -0.046 4.296 4.350 -0.013 0.000 0.266 49 T C -0.155 174.073 174.700 -0.787 0.000 1.048 49 T CA 1.239 62.915 62.100 -0.706 0.000 1.139 49 T CB 0.047 68.300 68.868 -1.024 0.000 0.874 49 T HN 0.436 nan 8.240 nan 0.000 0.455 50 W N -0.534 120.764 121.300 -0.003 0.000 2.850 50 W HA 0.516 5.164 4.660 -0.019 0.000 0.349 50 W C 1.123 177.646 176.519 0.008 0.000 1.133 50 W CA -0.968 56.378 57.345 0.002 0.000 1.117 50 W CB 1.247 30.702 29.460 -0.008 0.000 1.442 50 W HN -0.316 nan 8.180 nan 0.000 0.575 51 S N 0.040 115.925 115.700 0.307 0.000 2.478 51 S HA 0.140 4.603 4.470 -0.013 0.000 0.222 51 S C 0.663 175.342 174.600 0.131 0.000 1.008 51 S CA 0.286 58.586 58.200 0.167 0.000 0.928 51 S CB -0.086 63.196 63.200 0.136 0.000 0.781 51 S HN 0.542 nan 8.310 nan 0.000 0.518 52 G N 2.001 110.882 108.800 0.135 0.000 2.502 52 G HA2 0.526 4.478 3.960 -0.013 0.000 0.305 52 G HA3 0.526 4.478 3.960 -0.013 0.000 0.305 52 G C -3.064 171.879 174.900 0.072 0.000 1.190 52 G CA -1.691 43.456 45.100 0.077 0.000 0.933 52 G HN 0.032 nan 8.290 nan 0.000 0.503 53 P HA 0.162 nan 4.420 nan 0.000 0.268 53 P C 0.706 178.025 177.300 0.033 0.000 1.208 53 P CA 0.196 63.323 63.100 0.045 0.000 0.777 53 P CB 0.732 32.453 31.700 0.034 0.000 0.875 54 G N 1.096 109.931 108.800 0.059 0.000 2.535 54 G HA2 0.255 4.208 3.960 -0.013 0.000 0.282 54 G HA3 0.255 4.208 3.960 -0.013 0.000 0.282 54 G C -0.517 174.391 174.900 0.014 0.000 1.350 54 G CA -0.358 44.772 45.100 0.051 0.000 1.039 54 G HN 0.382 nan 8.290 nan 0.000 0.509 55 T N 1.057 115.591 114.554 -0.034 0.000 2.928 55 T HA 0.242 4.584 4.350 -0.013 0.000 0.305 55 T C 0.770 175.557 174.700 0.144 0.000 1.035 55 T CA 0.299 62.340 62.100 -0.099 0.000 1.145 55 T CB 0.325 68.969 68.868 -0.373 0.000 0.963 55 T HN 0.460 nan 8.240 nan 0.000 0.545 56 T N 4.488 119.125 114.554 0.139 0.000 2.933 56 T HA 0.026 4.368 4.350 -0.013 0.000 0.306 56 T C 0.712 175.621 174.700 0.348 0.000 1.045 56 T CA -0.059 62.185 62.100 0.239 0.000 1.143 56 T CB 0.238 69.271 68.868 0.274 0.000 1.003 56 T HN 0.472 nan 8.240 nan 0.000 0.540 57 K N 2.648 123.190 120.400 0.237 0.000 2.543 57 K HA -0.105 4.207 4.320 -0.013 0.000 0.279 57 K C 0.506 177.197 176.600 0.152 0.000 1.001 57 K CA 0.370 56.742 56.287 0.142 0.000 1.088 57 K CB 0.108 32.643 32.500 0.058 0.000 0.863 57 K HN 0.595 nan 8.250 nan 0.000 0.488 58 R N 2.476 123.034 120.500 0.097 0.000 3.516 58 R HA -0.258 4.074 4.340 -0.013 0.000 0.271 58 R C 0.694 177.050 176.300 0.093 0.000 1.098 58 R CA 0.583 56.718 56.100 0.060 0.000 0.732 58 R CB -2.106 28.182 30.300 -0.021 0.000 1.152 58 R HN 0.683 nan 8.270 nan 0.000 0.455 59 F N 1.575 121.587 119.950 0.104 0.000 2.063 59 F HA -0.162 4.359 4.527 -0.011 0.000 0.298 59 F C -0.666 174.963 175.800 -0.285 0.000 1.109 59 F CA 1.988 59.982 58.000 -0.010 0.000 1.212 59 F CB -0.734 38.328 39.000 0.103 0.000 0.973 59 F HN 0.059 nan 8.300 nan 0.000 0.480 60 P HA -0.157 nan 4.420 nan 0.000 0.215 60 P C 1.336 178.032 177.300 -1.007 0.000 1.157 60 P CA 2.146 64.487 63.100 -1.265 0.000 0.868 60 P CB -0.037 31.273 31.700 -0.650 0.000 0.788 61 E N -1.060 118.828 120.200 -0.520 0.000 2.085 61 E HA -0.137 4.205 4.350 -0.013 0.000 0.194 61 E C 2.008 178.407 176.600 -0.335 0.000 0.994 61 E CA 1.725 57.908 56.400 -0.362 0.000 0.801 61 E CB -1.287 28.291 29.700 -0.203 0.000 0.743 61 E HN 0.211 nan 8.360 nan 0.000 0.453 62 T N 0.084 114.442 114.554 -0.326 0.000 2.737 62 T HA -0.118 4.225 4.350 -0.013 0.000 0.265 62 T C 2.008 176.518 174.700 -0.316 0.000 1.038 62 T CA 1.220 63.171 62.100 -0.248 0.000 1.144 62 T CB -0.306 68.466 68.868 -0.161 0.000 0.866 62 T HN -0.033 nan 8.240 nan 0.000 0.434 63 V N 1.449 121.022 119.914 -0.568 0.000 2.295 63 V HA -0.112 4.000 4.120 -0.013 0.000 0.246 63 V C 2.425 178.350 176.094 -0.282 0.000 1.049 63 V CA 1.300 63.304 62.300 -0.493 0.000 1.024 63 V CB -0.674 30.675 31.823 -0.789 0.000 0.648 63 V HN 0.300 nan 8.190 nan 0.000 0.447 64 L N 0.743 121.728 121.223 -0.397 0.000 2.042 64 L HA -0.134 4.198 4.340 -0.013 0.000 0.210 64 L C 2.430 179.236 176.870 -0.106 0.000 1.076 64 L CA 2.441 57.149 54.840 -0.221 0.000 0.749 64 L CB -0.925 40.953 42.059 -0.303 0.000 0.893 64 L HN 0.254 nan 8.230 nan 0.000 0.432 65 A N -0.993 121.755 122.820 -0.119 0.000 1.969 65 A HA -0.168 4.144 4.320 -0.013 0.000 0.218 65 A C 2.416 180.024 177.584 0.040 0.000 1.169 65 A CA 1.420 53.432 52.037 -0.042 0.000 0.635 65 A CB -0.462 18.505 19.000 -0.056 0.000 0.810 65 A HN 0.461 nan 8.150 nan 0.000 0.445 66 R N -1.288 119.243 120.500 0.053 0.000 2.075 66 R HA -0.132 4.201 4.340 -0.013 0.000 0.232 66 R C 2.367 178.838 176.300 0.286 0.000 1.126 66 R CA 1.382 57.621 56.100 0.232 0.000 0.963 66 R CB -0.816 29.586 30.300 0.170 0.000 0.858 66 R HN 0.649 nan 8.270 nan 0.000 0.435 67 c N 0.387 119.076 118.600 0.148 0.000 2.413 67 c HA -0.093 4.469 4.570 -0.013 0.000 0.276 67 c C 2.616 176.778 174.090 0.119 0.000 1.236 67 c CA 0.798 57.202 56.329 0.125 0.000 1.735 67 c CB -0.764 41.792 42.510 0.077 0.000 2.031 67 c HN 0.293 nan 8.230 nan 0.000 0.474 68 V N 1.219 121.180 119.914 0.079 0.000 2.287 68 V HA -0.252 3.861 4.120 -0.013 0.000 0.248 68 V C 2.653 178.788 176.094 0.069 0.000 1.053 68 V CA 2.472 64.806 62.300 0.057 0.000 1.027 68 V CB -0.868 30.971 31.823 0.027 0.000 0.646 68 V HN 0.601 nan 8.190 nan 0.000 0.447 69 K N -1.045 119.415 120.400 0.099 0.000 2.057 69 K HA -0.245 4.067 4.320 -0.013 0.000 0.207 69 K C 2.255 178.878 176.600 0.038 0.000 1.049 69 K CA 2.025 58.367 56.287 0.090 0.000 0.931 69 K CB -0.337 32.264 32.500 0.168 0.000 0.714 69 K HN 0.546 nan 8.250 nan 0.000 0.440 70 Y N 1.591 121.838 120.300 -0.090 0.000 2.181 70 Y HA -0.258 4.284 4.550 -0.012 0.000 0.288 70 Y C 2.421 178.296 175.900 -0.040 0.000 1.146 70 Y CA 2.469 60.428 58.100 -0.236 0.000 1.164 70 Y CB -0.394 37.837 38.460 -0.382 0.000 0.982 70 Y HN 0.275 nan 8.280 nan 0.000 0.515 71 T N -2.747 111.887 114.554 0.132 0.000 2.951 71 T HA -0.114 4.228 4.350 -0.013 0.000 0.268 71 T C 1.546 176.239 174.700 -0.011 0.000 1.073 71 T CA 1.356 63.503 62.100 0.079 0.000 1.134 71 T CB -0.353 68.555 68.868 0.068 0.000 0.884 71 T HN 0.464 nan 8.240 nan 0.000 0.479 72 E N 0.920 121.101 120.200 -0.031 0.000 2.077 72 E HA -0.002 4.341 4.350 -0.013 0.000 0.193 72 E C 2.074 178.601 176.600 -0.122 0.000 0.989 72 E CA 1.197 57.564 56.400 -0.056 0.000 0.800 72 E CB -0.282 29.396 29.700 -0.037 0.000 0.746 72 E HN 0.556 nan 8.360 nan 0.000 0.452 73 I N -0.132 120.311 120.570 -0.211 0.000 2.333 73 I HA -0.160 4.003 4.170 -0.013 0.000 0.246 73 I C 0.460 176.263 176.117 -0.523 0.000 1.106 73 I CA 0.863 61.931 61.300 -0.387 0.000 1.411 73 I CB 0.016 37.712 38.000 -0.507 0.000 1.082 73 I HN 0.030 nan 8.210 nan 0.000 0.420 74 H N 0.509 119.379 119.070 -0.334 0.000 2.643 74 H HA 0.201 4.750 4.556 -0.012 0.000 0.259 74 H C -1.932 173.334 175.328 -0.102 0.000 1.298 74 H CA -1.761 54.132 56.048 -0.258 0.000 1.301 74 H CB 0.380 29.870 29.762 -0.454 0.000 1.422 74 H HN -0.043 nan 8.280 nan 0.000 0.521 75 P HA -0.214 nan 4.420 nan 0.000 0.221 75 P C 1.505 178.857 177.300 0.087 0.000 1.145 75 P CA 0.969 64.091 63.100 0.036 0.000 0.795 75 P CB 0.423 32.133 31.700 0.017 0.000 0.775 76 E N -0.917 119.355 120.200 0.120 0.000 2.418 76 E HA -0.100 4.242 4.350 -0.013 0.000 0.197 76 E C 1.088 177.826 176.600 0.230 0.000 1.026 76 E CA 0.994 57.490 56.400 0.161 0.000 0.862 76 E CB -0.606 29.181 29.700 0.146 0.000 0.799 76 E HN 0.243 nan 8.360 nan 0.000 0.518 77 M N 0.478 120.167 119.600 0.148 0.000 2.404 77 M HA 0.237 4.710 4.480 -0.013 0.000 0.271 77 M C 1.191 177.381 176.300 -0.183 0.000 1.128 77 M CA -0.001 55.287 55.300 -0.021 0.000 0.982 77 M CB 0.024 32.695 32.600 0.119 0.000 1.445 77 M HN 0.026 nan 8.290 nan 0.000 0.495 78 R N 0.100 120.590 120.500 -0.017 0.000 2.316 78 R HA -0.065 4.267 4.340 -0.013 0.000 0.202 78 R C 1.900 178.196 176.300 -0.007 0.000 1.029 78 R CA 0.705 56.799 56.100 -0.009 0.000 1.018 78 R CB -0.286 30.037 30.300 0.038 0.000 0.888 78 R HN 0.549 nan 8.270 nan 0.000 0.471 79 H N -1.287 117.811 119.070 0.048 0.000 2.545 79 H HA 0.054 4.603 4.556 -0.013 0.000 0.282 79 H C 0.427 175.779 175.328 0.039 0.000 1.020 79 H CA 0.194 56.264 56.048 0.038 0.000 1.243 79 H CB -0.325 29.456 29.762 0.033 0.000 1.377 79 H HN -0.100 nan 8.280 nan 0.000 0.581 80 V N 2.665 122.397 119.914 -0.302 0.000 2.715 80 V HA -0.038 4.074 4.120 -0.013 0.000 0.299 80 V C 0.457 176.532 176.094 -0.031 0.000 1.054 80 V CA -0.128 62.076 62.300 -0.160 0.000 1.077 80 V CB 1.521 33.211 31.823 -0.222 0.000 0.972 80 V HN 0.356 nan 8.190 nan 0.000 0.484 81 D N 3.457 123.864 120.400 0.012 0.000 2.359 81 D HA 0.152 4.785 4.640 -0.013 0.000 0.230 81 D C 0.773 177.098 176.300 0.041 0.000 1.118 81 D CA -0.308 53.710 54.000 0.030 0.000 0.844 81 D CB 1.480 42.304 40.800 0.040 0.000 1.059 81 D HN 0.591 nan 8.370 nan 0.000 0.493 82 c N 2.922 121.548 118.600 0.043 0.000 2.422 82 c HA -0.130 4.432 4.570 -0.013 0.000 0.279 82 c C 2.426 176.579 174.090 0.106 0.000 1.305 82 c CA 0.494 56.861 56.329 0.064 0.000 1.757 82 c CB -0.611 41.928 42.510 0.048 0.000 1.962 82 c HN 0.696 nan 8.230 nan 0.000 0.499 83 Q N 1.326 121.183 119.800 0.094 0.000 2.124 83 Q HA -0.126 4.207 4.340 -0.013 0.000 0.202 83 Q C 2.222 178.306 176.000 0.139 0.000 0.977 83 Q CA 2.179 58.063 55.803 0.136 0.000 0.850 83 Q CB -0.306 28.489 28.738 0.095 0.000 0.901 83 Q HN 0.615 nan 8.270 nan 0.000 0.429 84 S N -0.972 114.781 115.700 0.088 0.000 2.383 84 S HA -0.090 4.372 4.470 -0.013 0.000 0.227 84 S C 1.904 176.544 174.600 0.067 0.000 1.026 84 S CA 1.050 59.286 58.200 0.059 0.000 0.981 84 S CB -0.320 62.906 63.200 0.044 0.000 0.818 84 S HN 0.251 nan 8.310 nan 0.000 0.472 85 V N 1.594 121.565 119.914 0.095 0.000 2.287 85 V HA -0.209 3.904 4.120 -0.013 0.000 0.248 85 V C 1.964 178.175 176.094 0.196 0.000 1.053 85 V CA 1.766 64.138 62.300 0.120 0.000 1.027 85 V CB -0.700 31.192 31.823 0.115 0.000 0.646 85 V HN 0.743 nan 8.190 nan 0.000 0.447 86 W N 1.187 122.513 121.300 0.043 0.000 2.338 86 W HA -0.212 4.441 4.660 -0.013 0.000 0.304 86 W C 2.068 178.611 176.519 0.040 0.000 1.212 86 W CA 1.887 59.244 57.345 0.019 0.000 1.264 86 W CB -0.236 29.186 29.460 -0.063 0.000 1.142 86 W HN 0.350 nan 8.180 nan 0.000 0.512 87 D N 0.751 121.034 120.400 -0.196 0.000 2.144 87 D HA -0.149 4.483 4.640 -0.013 0.000 0.199 87 D C 2.351 178.493 176.300 -0.264 0.000 0.984 87 D CA 2.007 55.819 54.000 -0.313 0.000 0.834 87 D CB -0.752 39.982 40.800 -0.109 0.000 0.955 87 D HN 0.218 nan 8.370 nan 0.000 0.465 88 A N 0.148 122.899 122.820 -0.115 0.000 1.929 88 A HA -0.123 4.190 4.320 -0.013 0.000 0.216 88 A C 1.997 179.570 177.584 -0.017 0.000 1.176 88 A CA 0.585 52.586 52.037 -0.061 0.000 0.628 88 A CB -0.670 18.328 19.000 -0.003 0.000 0.816 88 A HN 0.143 nan 8.150 nan 0.000 0.444 89 F N 0.840 120.683 119.950 -0.180 0.000 2.084 89 F HA -0.083 4.436 4.527 -0.013 0.000 0.296 89 F C 2.164 177.834 175.800 -0.217 0.000 1.111 89 F CA 1.791 59.731 58.000 -0.101 0.000 1.224 89 F CB -0.577 38.363 39.000 -0.100 0.000 0.991 89 F HN 0.245 nan 8.300 nan 0.000 0.471 90 K N -0.184 119.925 120.400 -0.484 0.000 2.063 90 K HA -0.151 4.162 4.320 -0.013 0.000 0.208 90 K C 2.303 178.492 176.600 -0.685 0.000 1.048 90 K CA 1.564 57.313 56.287 -0.896 0.000 0.928 90 K CB -0.882 30.837 32.500 -1.301 0.000 0.713 90 K HN 0.382 nan 8.250 nan 0.000 0.442 91 G N 0.251 108.806 108.800 -0.409 0.000 2.450 91 G HA2 -0.279 3.674 3.960 -0.013 0.000 0.220 91 G HA3 -0.279 3.674 3.960 -0.013 0.000 0.220 91 G C 1.522 176.287 174.900 -0.224 0.000 1.130 91 G CA 0.923 45.856 45.100 -0.278 0.000 0.760 91 G HN 0.454 nan 8.290 nan 0.000 0.557 92 A N 0.370 123.083 122.820 -0.179 0.000 2.019 92 A HA 0.160 4.472 4.320 -0.013 0.000 0.219 92 A C 1.951 179.480 177.584 -0.092 0.000 1.164 92 A CA 1.759 53.644 52.037 -0.253 0.000 0.644 92 A CB -0.361 18.264 19.000 -0.624 0.000 0.805 92 A HN 0.956 nan 8.150 nan 0.000 0.449 93 F N -3.562 116.332 119.950 -0.094 0.000 2.876 93 F HA 0.486 5.004 4.527 -0.014 0.000 0.344 93 F C 0.081 175.891 175.800 0.017 0.000 1.029 93 F CA -1.179 56.825 58.000 0.008 0.000 1.154 93 F CB 0.247 39.349 39.000 0.170 0.000 1.040 93 F HN -0.173 nan 8.300 nan 0.000 0.576 94 I N 2.667 122.809 120.570 -0.713 0.000 2.692 94 I HA 0.037 4.199 4.170 -0.013 0.000 0.284 94 I C 1.068 177.086 176.117 -0.166 0.000 1.159 94 I CA 0.599 61.626 61.300 -0.456 0.000 1.423 94 I CB 0.412 38.092 38.000 -0.534 0.000 1.380 94 I HN 0.505 nan 8.210 nan 0.000 0.580 95 S N 3.110 118.770 115.700 -0.066 0.000 3.561 95 S HA -0.193 4.270 4.470 -0.013 0.000 0.318 95 S C 0.120 174.762 174.600 0.069 0.000 1.181 95 S CA 0.880 59.076 58.200 -0.007 0.000 0.916 95 S CB -1.146 62.034 63.200 -0.033 0.000 0.966 95 S HN 0.674 nan 8.310 nan 0.000 0.550 96 K N 0.709 121.173 120.400 0.107 0.000 2.318 96 K HA 0.382 4.695 4.320 -0.013 0.000 0.249 96 K C -0.215 176.534 176.600 0.249 0.000 0.942 96 K CA -0.919 55.472 56.287 0.173 0.000 0.808 96 K CB 1.039 33.613 32.500 0.124 0.000 1.189 96 K HN 0.254 nan 8.250 nan 0.000 0.428 97 H N 4.594 123.797 119.070 0.221 0.000 2.929 97 H HA 0.035 4.585 4.556 -0.010 0.000 0.317 97 H C -1.816 173.592 175.328 0.134 0.000 1.031 97 H CA -1.251 54.937 56.048 0.234 0.000 1.466 97 H CB 1.063 30.890 29.762 0.108 0.000 1.482 97 H HN 0.320 nan 8.280 nan 0.000 0.561 98 P HA -0.007 nan 4.420 nan 0.000 0.247 98 P C 0.608 177.861 177.300 -0.078 0.000 1.225 98 P CA 0.364 63.420 63.100 -0.073 0.000 0.768 98 P CB -0.224 31.308 31.700 -0.280 0.000 1.020 99 c N -0.832 117.920 118.600 0.253 0.000 2.906 99 c HA 0.241 4.803 4.570 -0.013 0.000 0.274 99 c C 1.114 175.253 174.090 0.083 0.000 1.257 99 c CA 0.079 56.476 56.329 0.114 0.000 1.695 99 c CB -0.852 41.742 42.510 0.140 0.000 1.958 99 c HN 0.195 nan 8.230 nan 0.000 0.619 100 D N 0.574 121.053 120.400 0.132 0.000 2.571 100 D HA 0.228 4.860 4.640 -0.013 0.000 0.239 100 D C 0.222 176.569 176.300 0.079 0.000 1.267 100 D CA 0.069 54.110 54.000 0.068 0.000 0.823 100 D CB 0.300 41.129 40.800 0.048 0.000 1.056 100 D HN 0.245 nan 8.370 nan 0.000 0.494 101 I N 1.816 122.443 120.570 0.094 0.000 2.575 101 I HA 0.157 4.320 4.170 -0.013 0.000 0.285 101 I C 1.217 177.400 176.117 0.110 0.000 1.085 101 I CA 0.019 61.385 61.300 0.110 0.000 1.403 101 I CB 0.775 38.871 38.000 0.161 0.000 1.409 101 I HN -0.102 nan 8.210 nan 0.000 0.557 102 T N 0.778 115.395 114.554 0.105 0.000 2.916 102 T HA 0.407 4.749 4.350 -0.013 0.000 0.292 102 T C 0.758 175.549 174.700 0.151 0.000 1.055 102 T CA -0.762 61.398 62.100 0.100 0.000 1.009 102 T CB 2.144 71.047 68.868 0.058 0.000 1.118 102 T HN 0.568 nan 8.240 nan 0.000 0.497 103 E N 0.531 120.809 120.200 0.130 0.000 2.118 103 E HA -0.194 4.148 4.350 -0.013 0.000 0.195 103 E C 1.660 178.338 176.600 0.129 0.000 0.992 103 E CA 1.569 58.056 56.400 0.146 0.000 0.804 103 E CB -0.081 29.662 29.700 0.072 0.000 0.741 103 E HN 0.770 nan 8.360 nan 0.000 0.458 104 E N 1.023 121.268 120.200 0.075 0.000 2.160 104 E HA -0.185 4.158 4.350 -0.013 0.000 0.195 104 E C 1.575 178.193 176.600 0.031 0.000 0.991 104 E CA 1.113 57.541 56.400 0.046 0.000 0.810 104 E CB -0.055 29.660 29.700 0.026 0.000 0.742 104 E HN 0.212 nan 8.360 nan 0.000 0.466 105 D N -0.385 120.024 120.400 0.015 0.000 2.221 105 D HA -0.162 4.471 4.640 -0.013 0.000 0.204 105 D C 0.979 177.181 176.300 -0.163 0.000 0.982 105 D CA 1.112 55.057 54.000 -0.091 0.000 0.857 105 D CB -0.062 40.649 40.800 -0.149 0.000 0.934 105 D HN 0.377 nan 8.370 nan 0.000 0.475 106 Y N 0.269 120.596 120.300 0.045 0.000 2.457 106 Y HA 0.057 4.599 4.550 -0.014 0.000 0.263 106 Y C 2.215 178.104 175.900 -0.019 0.000 1.164 106 Y CA -0.269 57.846 58.100 0.024 0.000 1.274 106 Y CB 0.460 38.930 38.460 0.018 0.000 1.097 106 Y HN -0.225 nan 8.280 nan 0.000 0.523 107 Q N 0.786 120.647 119.800 0.100 0.000 2.077 107 Q HA -0.167 4.166 4.340 -0.013 0.000 0.206 107 Q C -0.670 175.349 176.000 0.032 0.000 0.989 107 Q CA 1.851 57.684 55.803 0.050 0.000 0.853 107 Q CB -1.562 27.193 28.738 0.029 0.000 0.907 107 Q HN 0.352 nan 8.270 nan 0.000 0.418 108 P HA -0.153 nan 4.420 nan 0.000 0.215 108 P C 1.556 178.867 177.300 0.018 0.000 1.157 108 P CA 0.843 63.949 63.100 0.009 0.000 0.868 108 P CB -0.176 31.519 31.700 -0.010 0.000 0.788 109 L N -1.544 119.699 121.223 0.034 0.000 2.012 109 L HA -0.173 4.160 4.340 -0.013 0.000 0.210 109 L C 2.165 179.040 176.870 0.008 0.000 1.073 109 L CA 2.133 56.991 54.840 0.029 0.000 0.748 109 L CB -1.240 40.849 42.059 0.050 0.000 0.891 109 L HN -0.109 nan 8.230 nan 0.000 0.431 110 M N -0.610 118.996 119.600 0.010 0.000 2.108 110 M HA -0.233 4.239 4.480 -0.013 0.000 0.261 110 M C 2.250 178.545 176.300 -0.007 0.000 1.066 110 M CA 1.690 56.976 55.300 -0.024 0.000 1.107 110 M CB -1.125 31.458 32.600 -0.027 0.000 1.356 110 M HN 0.270 nan 8.290 nan 0.000 0.406 111 K N 0.121 120.525 120.400 0.007 0.000 2.026 111 K HA -0.094 4.219 4.320 -0.013 0.000 0.208 111 K C 2.069 178.684 176.600 0.025 0.000 1.048 111 K CA 1.118 57.413 56.287 0.014 0.000 0.929 111 K CB -0.323 32.185 32.500 0.014 0.000 0.713 111 K HN 0.282 nan 8.250 nan 0.000 0.439 112 L N -0.198 121.040 121.223 0.025 0.000 2.141 112 L HA -0.096 4.236 4.340 -0.013 0.000 0.209 112 L C 2.205 179.095 176.870 0.035 0.000 1.094 112 L CA 1.166 56.029 54.840 0.038 0.000 0.763 112 L CB -0.433 41.645 42.059 0.032 0.000 0.908 112 L HN 0.321 nan 8.230 nan 0.000 0.437 113 G N -1.133 107.672 108.800 0.009 0.000 3.088 113 G HA2 -0.024 3.928 3.960 -0.013 0.000 0.212 113 G HA3 -0.024 3.928 3.960 -0.013 0.000 0.212 113 G C 0.537 175.437 174.900 0.000 0.000 1.173 113 G CA -0.192 44.899 45.100 -0.016 0.000 0.779 113 G HN 0.145 nan 8.290 nan 0.000 0.540 114 T N 0.864 115.436 114.554 0.031 0.000 2.800 114 T HA 0.161 4.503 4.350 -0.013 0.000 0.283 114 T C -0.062 174.677 174.700 0.066 0.000 0.999 114 T CA 0.942 63.066 62.100 0.040 0.000 1.176 114 T CB 0.501 69.394 68.868 0.042 0.000 0.973 114 T HN 0.496 nan 8.240 nan 0.000 0.519 115 Q N 2.356 122.179 119.800 0.039 0.000 2.281 115 Q HA 0.319 4.651 4.340 -0.013 0.000 0.263 115 Q C -1.487 174.521 176.000 0.014 0.000 0.989 115 Q CA -0.584 55.243 55.803 0.040 0.000 0.852 115 Q CB 1.593 30.342 28.738 0.019 0.000 1.337 115 Q HN 0.540 nan 8.270 nan 0.000 0.418 116 T N 3.307 117.860 114.554 -0.003 0.000 2.743 116 T HA 0.473 4.816 4.350 -0.013 0.000 0.292 116 T C -0.240 174.402 174.700 -0.097 0.000 0.972 116 T CA -0.417 61.663 62.100 -0.033 0.000 0.967 116 T CB 0.755 69.609 68.868 -0.023 0.000 0.926 116 T HN 0.455 nan 8.240 nan 0.000 0.459 117 V N 2.553 122.369 119.914 -0.164 0.000 2.834 117 V HA 0.719 4.831 4.120 -0.013 0.000 0.313 117 V C -2.694 173.276 176.094 -0.206 0.000 1.060 117 V CA -3.021 59.047 62.300 -0.387 0.000 0.989 117 V CB 0.692 32.070 31.823 -0.741 0.000 1.041 117 V HN 0.498 nan 8.190 nan 0.000 0.459 118 P HA 0.138 nan 4.420 nan 0.000 0.262 118 P C 0.977 178.291 177.300 0.022 0.000 1.199 118 P CA 0.099 63.209 63.100 0.017 0.000 0.763 118 P CB 0.187 31.978 31.700 0.151 0.000 0.790 119 c N 1.629 120.224 118.600 -0.008 0.000 2.432 119 c HA -0.065 4.497 4.570 -0.013 0.000 0.282 119 c C 1.624 175.705 174.090 -0.014 0.000 1.388 119 c CA 0.517 56.822 56.329 -0.041 0.000 1.777 119 c CB -1.508 40.971 42.510 -0.052 0.000 1.882 119 c HN 0.560 nan 8.230 nan 0.000 0.520 120 N N 0.245 118.966 118.700 0.036 0.000 2.383 120 N HA 0.006 4.738 4.740 -0.013 0.000 0.192 120 N C 0.486 176.069 175.510 0.122 0.000 1.141 120 N CA 0.377 53.462 53.050 0.058 0.000 0.851 120 N CB -0.389 38.135 38.487 0.061 0.000 0.976 120 N HN 0.509 nan 8.380 nan 0.000 0.465 121 K N 0.846 121.345 120.400 0.165 0.000 2.934 121 K HA 0.357 4.670 4.320 -0.013 0.000 0.210 121 K C -0.423 176.366 176.600 0.315 0.000 1.122 121 K CA -0.277 56.170 56.287 0.266 0.000 1.033 121 K CB 0.918 33.635 32.500 0.361 0.000 0.779 121 K HN 0.197 nan 8.250 nan 0.000 0.459 122 I N 1.672 122.354 120.570 0.185 0.000 2.359 122 I HA 0.227 4.389 4.170 -0.013 0.000 0.294 122 I C -0.596 175.622 176.117 0.169 0.000 0.987 122 I CA -1.162 60.228 61.300 0.149 0.000 1.225 122 I CB 1.331 39.235 38.000 -0.161 0.000 1.366 122 I HN -0.096 nan 8.210 nan 0.000 0.466 123 L N 8.204 129.594 121.223 0.278 0.000 2.319 123 L HA 0.531 4.864 4.340 -0.013 0.000 0.281 123 L C -0.811 176.230 176.870 0.284 0.000 1.005 123 L CA -0.105 54.853 54.840 0.196 0.000 0.828 123 L CB 0.941 43.137 42.059 0.228 0.000 1.227 123 L HN 0.423 nan 8.230 nan 0.000 0.415 124 L N 4.797 126.090 121.223 0.116 0.000 2.387 124 L HA 0.640 4.973 4.340 -0.013 0.000 0.266 124 L C -0.701 176.161 176.870 -0.014 0.000 1.059 124 L CA -0.700 54.175 54.840 0.058 0.000 0.801 124 L CB 1.439 43.510 42.059 0.019 0.000 1.223 124 L HN 0.703 nan 8.230 nan 0.000 0.456 125 W N -0.113 121.101 121.300 -0.144 0.000 3.137 125 W HA 0.588 5.241 4.660 -0.012 0.000 0.324 125 W C -1.704 174.691 176.519 -0.206 0.000 1.253 125 W CA -0.838 56.377 57.345 -0.216 0.000 1.183 125 W CB 1.496 30.873 29.460 -0.138 0.000 1.424 125 W HN 0.389 nan 8.180 nan 0.000 0.566 126 S N 1.957 117.718 115.700 0.102 0.000 2.733 126 S HA 0.420 4.883 4.470 -0.013 0.000 0.294 126 S C 0.421 175.150 174.600 0.216 0.000 1.149 126 S CA -0.407 57.842 58.200 0.082 0.000 1.034 126 S CB 0.574 63.764 63.200 -0.015 0.000 1.015 126 S HN 0.573 nan 8.310 nan 0.000 0.486 127 R N 1.957 122.642 120.500 0.310 0.000 3.875 127 R HA -0.175 4.158 4.340 -0.013 0.000 0.321 127 R C -0.120 176.224 176.300 0.073 0.000 1.196 127 R CA 1.228 57.424 56.100 0.160 0.000 0.868 127 R CB -2.060 28.277 30.300 0.062 0.000 1.333 127 R HN 0.763 nan 8.270 nan 0.000 0.522 128 I N -0.584 120.025 120.570 0.065 0.000 2.841 128 I HA 0.076 4.238 4.170 -0.013 0.000 0.324 128 I C 1.352 177.214 176.117 -0.425 0.000 1.483 128 I CA -0.209 61.020 61.300 -0.117 0.000 0.835 128 I CB 0.190 38.169 38.000 -0.034 0.000 1.771 128 I HN 0.017 nan 8.210 nan 0.000 0.590 129 K N 0.506 120.375 120.400 -0.885 0.000 2.063 129 K HA -0.204 4.109 4.320 -0.013 0.000 0.208 129 K C 1.137 177.103 176.600 -1.056 0.000 1.048 129 K CA 2.255 57.511 56.287 -1.718 0.000 0.928 129 K CB 0.159 31.573 32.500 -1.808 0.000 0.713 129 K HN 0.439 nan 8.250 nan 0.000 0.442 130 D N 0.805 120.881 120.400 -0.541 0.000 2.097 130 D HA -0.174 4.459 4.640 -0.013 0.000 0.195 130 D C 1.823 178.030 176.300 -0.155 0.000 0.989 130 D CA 0.750 54.588 54.000 -0.271 0.000 0.827 130 D CB -0.122 40.594 40.800 -0.140 0.000 0.966 130 D HN 0.195 nan 8.370 nan 0.000 0.456 131 L N 0.398 121.545 121.223 -0.127 0.000 2.093 131 L HA -0.135 4.197 4.340 -0.013 0.000 0.208 131 L C 2.144 179.053 176.870 0.066 0.000 1.085 131 L CA 1.195 56.041 54.840 0.010 0.000 0.755 131 L CB -0.258 41.825 42.059 0.041 0.000 0.904 131 L HN -0.036 nan 8.230 nan 0.000 0.435 132 A N -0.880 121.883 122.820 -0.095 0.000 1.902 132 A HA -0.264 4.048 4.320 -0.013 0.000 0.217 132 A C 1.886 179.580 177.584 0.182 0.000 1.181 132 A CA 1.669 53.710 52.037 0.006 0.000 0.623 132 A CB -0.921 17.950 19.000 -0.214 0.000 0.818 132 A HN 0.627 nan 8.150 nan 0.000 0.443 133 H N -0.941 118.118 119.070 -0.017 0.000 2.395 133 H HA -0.076 4.473 4.556 -0.013 0.000 0.299 133 H C 2.304 177.684 175.328 0.087 0.000 1.070 133 H CA 1.098 57.172 56.048 0.044 0.000 1.356 133 H CB 0.041 29.786 29.762 -0.028 0.000 1.401 133 H HN 0.603 nan 8.280 nan 0.000 0.524 134 Q N 0.093 120.015 119.800 0.202 0.000 2.170 134 Q HA -0.166 4.166 4.340 -0.013 0.000 0.203 134 Q C 1.890 177.981 176.000 0.152 0.000 0.976 134 Q CA 1.305 57.192 55.803 0.140 0.000 0.858 134 Q CB -0.082 28.724 28.738 0.113 0.000 0.907 134 Q HN 0.444 nan 8.270 nan 0.000 0.433 135 F N 1.545 121.557 119.950 0.104 0.000 2.084 135 F HA -0.193 4.327 4.527 -0.012 0.000 0.296 135 F C 2.547 178.390 175.800 0.072 0.000 1.111 135 F CA 1.836 59.898 58.000 0.104 0.000 1.224 135 F CB -0.480 38.662 39.000 0.237 0.000 0.991 135 F HN 0.042 nan 8.300 nan 0.000 0.471 136 T N -2.009 112.682 114.554 0.228 0.000 3.007 136 T HA -0.145 4.197 4.350 -0.013 0.000 0.270 136 T C 1.730 176.403 174.700 -0.044 0.000 1.107 136 T CA 0.902 63.036 62.100 0.058 0.000 1.118 136 T CB -0.372 68.611 68.868 0.192 0.000 0.889 136 T HN 0.299 nan 8.240 nan 0.000 0.506 137 Q N 0.494 120.289 119.800 -0.009 0.000 2.167 137 Q HA 0.068 4.400 4.340 -0.013 0.000 0.202 137 Q C 2.488 178.423 176.000 -0.107 0.000 0.970 137 Q CA 0.937 56.719 55.803 -0.035 0.000 0.855 137 Q CB -0.341 28.400 28.738 0.006 0.000 0.911 137 Q HN 0.556 nan 8.270 nan 0.000 0.438 138 V N -0.047 119.759 119.914 -0.179 0.000 2.436 138 V HA -0.084 4.029 4.120 -0.013 0.000 0.240 138 V C 1.155 177.059 176.094 -0.317 0.000 1.040 138 V CA 0.713 62.872 62.300 -0.234 0.000 1.052 138 V CB -0.095 31.570 31.823 -0.262 0.000 0.707 138 V HN 0.211 nan 8.190 nan 0.000 0.469 139 Q N 0.992 120.480 119.800 -0.520 0.000 2.844 139 Q HA 0.155 4.488 4.340 -0.013 0.000 0.235 139 Q C 0.977 176.780 176.000 -0.328 0.000 1.336 139 Q CA 0.162 55.654 55.803 -0.520 0.000 1.026 139 Q CB -0.032 28.095 28.738 -1.019 0.000 1.513 139 Q HN 0.216 nan 8.270 nan 0.000 0.577 140 R N 1.253 121.612 120.500 -0.235 0.000 2.346 140 R HA -0.058 4.275 4.340 -0.013 0.000 0.199 140 R C 0.088 176.234 176.300 -0.258 0.000 1.015 140 R CA 0.382 56.354 56.100 -0.214 0.000 1.058 140 R CB 0.341 30.557 30.300 -0.140 0.000 0.921 140 R HN 0.553 nan 8.270 nan 0.000 0.475 141 D N -0.515 119.758 120.400 -0.210 0.000 2.354 141 D HA 0.049 4.681 4.640 -0.013 0.000 0.209 141 D C 0.131 176.309 176.300 -0.204 0.000 1.015 141 D CA 0.514 54.434 54.000 -0.134 0.000 0.867 141 D CB 0.489 41.276 40.800 -0.021 0.000 0.933 141 D HN -0.028 nan 8.370 nan 0.000 0.520 142 M N 0.045 119.457 119.600 -0.314 0.000 2.598 142 M HA 0.355 4.827 4.480 -0.013 0.000 0.317 142 M C -1.012 175.080 176.300 -0.346 0.000 1.179 142 M CA -0.599 54.645 55.300 -0.092 0.000 0.936 142 M CB 1.915 34.660 32.600 0.241 0.000 1.713 142 M HN -0.267 nan 8.290 nan 0.000 0.460 143 F N 0.007 120.139 119.950 0.304 0.000 2.547 143 F HA 0.504 5.023 4.527 -0.013 0.000 0.316 143 F C 0.754 176.838 175.800 0.474 0.000 1.121 143 F CA -0.724 57.490 58.000 0.357 0.000 0.911 143 F CB 1.950 41.165 39.000 0.359 0.000 1.179 143 F HN 0.589 nan 8.300 nan 0.000 0.443 144 T N -0.455 114.464 114.554 0.608 0.000 2.897 144 T HA 0.313 4.655 4.350 -0.013 0.000 0.278 144 T C 0.850 175.738 174.700 0.313 0.000 0.981 144 T CA -0.706 61.757 62.100 0.604 0.000 0.973 144 T CB 1.169 70.433 68.868 0.659 0.000 1.092 144 T HN 0.577 nan 8.240 nan 0.000 0.543 145 L N 0.591 121.779 121.223 -0.057 0.000 2.079 145 L HA 0.024 4.356 4.340 -0.013 0.000 0.210 145 L C 2.134 178.982 176.870 -0.036 0.000 1.081 145 L CA 1.910 56.365 54.840 -0.642 0.000 0.752 145 L CB -1.184 40.601 42.059 -0.456 0.000 0.896 145 L HN 0.776 nan 8.230 nan 0.000 0.433 146 E N -0.450 119.913 120.200 0.271 0.000 2.482 146 E HA -0.087 4.256 4.350 -0.013 0.000 0.196 146 E C 1.334 178.102 176.600 0.279 0.000 1.047 146 E CA 0.631 57.212 56.400 0.301 0.000 0.869 146 E CB -0.232 29.643 29.700 0.292 0.000 0.836 146 E HN 0.533 nan 8.360 nan 0.000 0.520 147 D N 0.239 120.812 120.400 0.288 0.000 2.349 147 D HA -0.028 4.604 4.640 -0.013 0.000 0.215 147 D C 0.536 177.045 176.300 0.349 0.000 1.016 147 D CA 0.505 54.728 54.000 0.373 0.000 0.870 147 D CB 0.120 41.188 40.800 0.447 0.000 0.917 147 D HN 0.228 nan 8.370 nan 0.000 0.524 148 T N -1.373 113.286 114.554 0.176 0.000 2.899 148 T HA 0.180 4.522 4.350 -0.013 0.000 0.284 148 T C 1.347 175.860 174.700 -0.313 0.000 1.004 148 T CA -0.817 61.282 62.100 -0.003 0.000 1.043 148 T CB 1.994 70.828 68.868 -0.057 0.000 1.013 148 T HN -0.188 nan 8.240 nan 0.000 0.518 149 L N 1.850 122.654 121.223 -0.698 0.000 1.990 149 L HA -0.024 4.308 4.340 -0.013 0.000 0.213 149 L C 2.314 178.971 176.870 -0.355 0.000 1.072 149 L CA 1.711 55.923 54.840 -1.046 0.000 0.755 149 L CB -1.195 40.453 42.059 -0.684 0.000 0.889 149 L HN 0.845 nan 8.230 nan 0.000 0.432 150 L N -0.801 120.320 121.223 -0.170 0.000 2.046 150 L HA -0.118 4.215 4.340 -0.013 0.000 0.208 150 L C 2.537 179.489 176.870 0.137 0.000 1.077 150 L CA 1.290 56.123 54.840 -0.012 0.000 0.747 150 L CB -1.413 40.618 42.059 -0.048 0.000 0.896 150 L HN 0.490 nan 8.230 nan 0.000 0.432 151 G N -1.279 107.605 108.800 0.140 0.000 2.408 151 G HA2 -0.326 3.626 3.960 -0.013 0.000 0.217 151 G HA3 -0.326 3.626 3.960 -0.013 0.000 0.217 151 G C 1.501 176.647 174.900 0.410 0.000 1.150 151 G CA 0.524 45.851 45.100 0.378 0.000 0.776 151 G HN 0.334 nan 8.290 nan 0.000 0.542 152 Y N 1.100 121.472 120.300 0.119 0.000 2.181 152 Y HA -0.025 4.517 4.550 -0.012 0.000 0.288 152 Y C 2.594 178.569 175.900 0.127 0.000 1.146 152 Y CA 1.222 59.399 58.100 0.129 0.000 1.164 152 Y CB -0.130 38.384 38.460 0.090 0.000 0.982 152 Y HN 0.094 nan 8.280 nan 0.000 0.515 153 L N -0.571 120.802 121.223 0.249 0.000 2.042 153 L HA -0.252 4.080 4.340 -0.013 0.000 0.210 153 L C 2.530 179.457 176.870 0.095 0.000 1.076 153 L CA 1.522 56.453 54.840 0.150 0.000 0.749 153 L CB -0.801 41.349 42.059 0.152 0.000 0.893 153 L HN 0.357 nan 8.230 nan 0.000 0.432 154 A N -1.781 121.122 122.820 0.138 0.000 2.169 154 A HA -0.027 4.286 4.320 -0.013 0.000 0.210 154 A C 0.633 178.555 177.584 0.564 0.000 1.168 154 A CA -0.193 51.949 52.037 0.175 0.000 0.813 154 A CB -0.200 18.565 19.000 -0.392 0.000 0.861 154 A HN 0.261 nan 8.150 nan 0.000 0.481 155 D N 1.085 121.807 120.400 0.536 0.000 2.493 155 D HA 0.138 4.771 4.640 -0.013 0.000 0.240 155 D C -0.074 176.424 176.300 0.330 0.000 1.142 155 D CA 1.009 55.311 54.000 0.502 0.000 0.872 155 D CB 0.175 41.154 40.800 0.298 0.000 1.173 155 D HN 0.232 nan 8.370 nan 0.000 0.467 156 D N 1.081 121.664 120.400 0.305 0.000 3.079 156 D HA -0.195 4.437 4.640 -0.013 0.000 0.214 156 D C -0.224 176.224 176.300 0.247 0.000 1.145 156 D CA 0.658 54.781 54.000 0.204 0.000 0.958 156 D CB -1.192 39.683 40.800 0.126 0.000 1.117 156 D HN 0.383 nan 8.370 nan 0.000 0.416 157 L N -0.266 121.190 121.223 0.388 0.000 2.334 157 L HA 0.588 4.921 4.340 -0.013 0.000 0.270 157 L C 0.780 177.887 176.870 0.395 0.000 1.018 157 L CA -0.374 54.723 54.840 0.427 0.000 0.811 157 L CB 1.939 44.353 42.059 0.593 0.000 1.271 157 L HN -0.230 nan 8.230 nan 0.000 0.443 158 T N -0.025 114.663 114.554 0.224 0.000 2.893 158 T HA 0.658 5.000 4.350 -0.013 0.000 0.291 158 T C -1.456 173.134 174.700 -0.184 0.000 1.028 158 T CA -0.447 61.609 62.100 -0.073 0.000 0.995 158 T CB 1.533 70.347 68.868 -0.090 0.000 1.051 158 T HN 0.644 nan 8.240 nan 0.000 0.470 159 W N 0.674 121.607 121.300 -0.613 0.000 3.248 159 W HA 0.680 5.334 4.660 -0.010 0.000 0.311 159 W C -1.325 174.784 176.519 -0.683 0.000 1.258 159 W CA -1.248 55.534 57.345 -0.939 0.000 1.191 159 W CB 0.158 28.567 29.460 -1.751 0.000 1.389 159 W HN 1.004 nan 8.180 nan 0.000 0.561 160 c N 0.737 119.133 118.600 -0.340 0.000 3.292 160 c HA 1.004 5.567 4.570 -0.013 0.000 0.338 160 c C 0.294 174.505 174.090 0.201 0.000 1.323 160 c CA 0.022 56.258 56.329 -0.154 0.000 1.232 160 c CB 1.399 43.776 42.510 -0.221 0.000 1.517 160 c HN 1.566 nan 8.230 nan 0.000 0.470 161 G N -0.085 108.924 108.800 0.349 0.000 3.211 161 G HA2 0.825 4.777 3.960 -0.013 0.000 0.167 161 G HA3 0.825 4.777 3.960 -0.013 0.000 0.167 161 G C -1.386 173.610 174.900 0.160 0.000 1.212 161 G CA -0.499 44.758 45.100 0.261 0.000 0.928 161 G HN 0.955 nan 8.290 nan 0.000 0.607 162 E N -1.109 119.158 120.200 0.112 0.000 2.356 162 E HA 0.303 4.646 4.350 -0.013 0.000 0.275 162 E C 0.125 176.774 176.600 0.083 0.000 0.904 162 E CA -0.707 55.741 56.400 0.080 0.000 0.757 162 E CB 2.282 31.981 29.700 -0.002 0.000 1.232 162 E HN 0.437 nan 8.360 nan 0.000 0.442 163 F N -0.053 119.920 119.950 0.038 0.000 2.502 163 F HA 0.093 4.616 4.527 -0.007 0.000 0.298 163 F C 1.247 177.079 175.800 0.053 0.000 1.111 163 F CA 0.588 58.637 58.000 0.080 0.000 1.445 163 F CB 0.231 39.334 39.000 0.173 0.000 1.081 163 F HN 0.393 nan 8.300 nan 0.000 0.558 164 D N 0.033 120.058 120.400 -0.626 0.000 2.249 164 D HA 0.017 4.650 4.640 -0.013 0.000 0.205 164 D C 0.550 176.672 176.300 -0.297 0.000 0.962 164 D CA 1.135 54.685 54.000 -0.750 0.000 0.860 164 D CB 0.500 40.873 40.800 -0.711 0.000 0.955 164 D HN 0.344 nan 8.370 nan 0.000 0.505 165 T N -2.269 112.180 114.554 -0.175 0.000 2.718 165 T HA 0.107 4.450 4.350 -0.013 0.000 0.306 165 T C -0.182 174.480 174.700 -0.063 0.000 1.485 165 T CA -0.210 61.829 62.100 -0.102 0.000 0.997 165 T CB 1.269 70.082 68.868 -0.092 0.000 1.504 165 T HN -0.165 nan 8.240 nan 0.000 0.497 166 S N 0.339 116.012 115.700 -0.046 0.000 2.597 166 S HA 0.373 4.836 4.470 -0.013 0.000 0.224 166 S C 0.319 174.907 174.600 -0.021 0.000 0.955 166 S CA -0.359 57.813 58.200 -0.047 0.000 0.933 166 S CB -0.371 62.804 63.200 -0.042 0.000 0.788 166 S HN 0.502 nan 8.310 nan 0.000 0.488 167 K N 1.242 121.642 120.400 -0.000 0.000 2.185 167 K HA 0.434 4.746 4.320 -0.013 0.000 0.271 167 K C -0.312 176.314 176.600 0.043 0.000 1.013 167 K CA -0.388 55.924 56.287 0.042 0.000 0.943 167 K CB 0.823 33.352 32.500 0.048 0.000 0.998 167 K HN 0.279 nan 8.250 nan 0.000 0.468 168 I N 2.334 122.936 120.570 0.054 0.000 2.519 168 I HA -0.014 4.148 4.170 -0.013 0.000 0.287 168 I C 0.368 176.387 176.117 -0.162 0.000 1.047 168 I CA -0.412 60.858 61.300 -0.050 0.000 1.381 168 I CB 0.765 38.663 38.000 -0.171 0.000 1.417 168 I HN 0.534 nan 8.210 nan 0.000 0.540 169 N N 5.749 124.372 118.700 -0.127 0.000 2.437 169 N HA 0.100 4.832 4.740 -0.013 0.000 0.243 169 N C -0.178 175.263 175.510 -0.115 0.000 1.041 169 N CA 0.111 53.136 53.050 -0.041 0.000 0.940 169 N CB 0.366 38.900 38.487 0.079 0.000 1.133 169 N HN 0.376 nan 8.380 nan 0.000 0.506 170 Y N 1.288 121.641 120.300 0.088 0.000 2.466 170 Y HA 0.169 4.712 4.550 -0.012 0.000 0.272 170 Y C 1.898 177.835 175.900 0.063 0.000 1.169 170 Y CA 0.077 58.222 58.100 0.074 0.000 1.285 170 Y CB 0.624 39.127 38.460 0.073 0.000 1.078 170 Y HN 0.540 nan 8.280 nan 0.000 0.523 171 Q N -0.278 119.632 119.800 0.183 0.000 2.304 171 Q HA 0.107 4.439 4.340 -0.013 0.000 0.204 171 Q C 0.393 176.465 176.000 0.119 0.000 0.936 171 Q CA 0.887 56.769 55.803 0.132 0.000 0.878 171 Q CB 0.646 29.440 28.738 0.093 0.000 0.983 171 Q HN 0.345 nan 8.270 nan 0.000 0.516 172 S N -1.429 114.358 115.700 0.145 0.000 2.547 172 S HA 0.572 5.034 4.470 -0.013 0.000 0.270 172 S C -1.031 173.724 174.600 0.257 0.000 1.150 172 S CA -0.989 57.322 58.200 0.185 0.000 0.850 172 S CB 1.747 65.070 63.200 0.206 0.000 1.118 172 S HN 0.179 nan 8.310 nan 0.000 0.461 173 c N 1.515 120.202 118.600 0.145 0.000 2.994 173 c HA 0.766 5.328 4.570 -0.013 0.000 0.304 173 c C -2.746 171.222 174.090 -0.203 0.000 1.273 173 c CA -1.355 54.909 56.329 -0.108 0.000 1.537 173 c CB 1.738 44.126 42.510 -0.204 0.000 2.001 173 c HN 0.769 nan 8.230 nan 0.000 0.471 174 P HA 0.111 nan 4.420 nan 0.000 0.264 174 P C -0.997 176.211 177.300 -0.152 0.000 1.193 174 P CA 0.508 63.333 63.100 -0.458 0.000 0.763 174 P CB 0.291 31.558 31.700 -0.723 0.000 0.810 175 D N 2.080 122.473 120.400 -0.012 0.000 2.264 175 D HA 0.054 4.687 4.640 -0.013 0.000 0.250 175 D C 0.716 177.061 176.300 0.076 0.000 1.113 175 D CA -0.389 53.641 54.000 0.050 0.000 0.871 175 D CB 0.412 41.258 40.800 0.076 0.000 1.167 175 D HN 0.350 nan 8.370 nan 0.000 0.447 176 W N 4.667 125.928 121.300 -0.066 0.000 2.350 176 W HA -0.138 4.520 4.660 -0.002 0.000 0.289 176 W C 1.392 177.890 176.519 -0.035 0.000 1.215 176 W CA 1.127 58.436 57.345 -0.059 0.000 1.236 176 W CB 0.162 29.592 29.460 -0.050 0.000 1.130 176 W HN 0.459 nan 8.180 nan 0.000 0.541 177 R N -0.409 120.041 120.500 -0.083 0.000 2.087 177 R HA 0.054 4.386 4.340 -0.013 0.000 0.216 177 R C 2.233 178.435 176.300 -0.163 0.000 1.114 177 R CA 0.930 56.867 56.100 -0.273 0.000 1.002 177 R CB -0.449 29.800 30.300 -0.085 0.000 0.903 177 R HN 0.103 nan 8.270 nan 0.000 0.445 178 K N 0.145 120.517 120.400 -0.048 0.000 2.167 178 K HA -0.050 4.263 4.320 -0.013 0.000 0.203 178 K C 0.910 177.518 176.600 0.013 0.000 1.052 178 K CA 1.112 57.395 56.287 -0.007 0.000 0.956 178 K CB 0.240 32.764 32.500 0.040 0.000 0.735 178 K HN 0.156 nan 8.250 nan 0.000 0.451 179 D N -0.754 119.656 120.400 0.016 0.000 2.999 179 D HA 0.059 4.692 4.640 -0.013 0.000 0.273 179 D C 0.656 176.947 176.300 -0.015 0.000 1.485 179 D CA 0.616 54.659 54.000 0.070 0.000 1.101 179 D CB 0.328 41.211 40.800 0.138 0.000 1.109 179 D HN 0.252 nan 8.370 nan 0.000 0.368 180 c N -0.199 118.347 118.600 -0.090 0.000 3.171 180 c HA 0.565 5.128 4.570 -0.013 0.000 0.336 180 c C 1.308 175.326 174.090 -0.119 0.000 1.198 180 c CA -0.450 55.813 56.329 -0.111 0.000 1.319 180 c CB 1.132 43.597 42.510 -0.075 0.000 1.682 180 c HN 0.319 nan 8.230 nan 0.000 0.497 181 S N 0.390 116.009 115.700 -0.135 0.000 2.478 181 S HA 0.000 4.463 4.470 -0.013 0.000 0.222 181 S C 0.465 175.155 174.600 0.151 0.000 1.008 181 S CA 0.571 58.771 58.200 -0.001 0.000 0.928 181 S CB -0.484 62.647 63.200 -0.115 0.000 0.781 181 S HN 0.809 nan 8.310 nan 0.000 0.518 182 N N 4.141 122.874 118.700 0.055 0.000 3.250 182 N HA 0.178 4.910 4.740 -0.013 0.000 0.307 182 N C -0.540 174.997 175.510 0.046 0.000 1.355 182 N CA -0.068 53.026 53.050 0.072 0.000 1.192 182 N CB -0.214 38.305 38.487 0.053 0.000 1.478 182 N HN 0.737 nan 8.380 nan 0.000 0.543 183 N N -0.952 117.765 118.700 0.028 0.000 2.477 183 N HA 0.350 5.082 4.740 -0.013 0.000 0.284 183 N C -2.264 173.223 175.510 -0.038 0.000 1.182 183 N CA -1.419 51.592 53.050 -0.065 0.000 0.949 183 N CB 1.799 40.183 38.487 -0.172 0.000 1.204 183 N HN -0.237 nan 8.380 nan 0.000 0.526 184 P HA -0.120 nan 4.420 nan 0.000 0.215 184 P C 1.599 178.783 177.300 -0.194 0.000 1.153 184 P CA 0.881 63.966 63.100 -0.024 0.000 0.853 184 P CB 0.253 31.791 31.700 -0.271 0.000 0.788 185 V N -0.706 118.821 119.914 -0.645 0.000 2.323 185 V HA -0.164 3.948 4.120 -0.013 0.000 0.244 185 V C 2.361 178.384 176.094 -0.119 0.000 1.041 185 V CA 2.156 64.002 62.300 -0.757 0.000 1.025 185 V CB -1.321 30.022 31.823 -0.800 0.000 0.656 185 V HN 0.127 nan 8.190 nan 0.000 0.451 186 S N 0.030 115.701 115.700 -0.047 0.000 2.368 186 S HA -0.163 4.299 4.470 -0.013 0.000 0.225 186 S C 1.986 176.636 174.600 0.083 0.000 1.030 186 S CA 1.523 59.751 58.200 0.048 0.000 0.999 186 S CB -0.189 63.067 63.200 0.092 0.000 0.844 186 S HN 0.376 nan 8.310 nan 0.000 0.459 187 V N 1.242 121.216 119.914 0.100 0.000 2.453 187 V HA -0.109 4.004 4.120 -0.013 0.000 0.247 187 V C 1.814 177.881 176.094 -0.045 0.000 1.048 187 V CA 1.516 63.883 62.300 0.111 0.000 1.049 187 V CB -0.734 31.235 31.823 0.244 0.000 0.672 187 V HN 0.505 nan 8.190 nan 0.000 0.457 188 F N 0.144 119.880 119.950 -0.357 0.000 2.069 188 F HA -0.219 4.300 4.527 -0.014 0.000 0.298 188 F C 2.030 177.517 175.800 -0.522 0.000 1.113 188 F CA 1.842 59.335 58.000 -0.844 0.000 1.214 188 F CB -0.420 38.130 39.000 -0.750 0.000 0.978 188 F HN 0.160 nan 8.300 nan 0.000 0.474 189 W N 0.937 122.204 121.300 -0.055 0.000 2.388 189 W HA -0.104 4.547 4.660 -0.014 0.000 0.294 189 W C 2.649 179.028 176.519 -0.233 0.000 1.212 189 W CA 1.299 58.555 57.345 -0.148 0.000 1.271 189 W CB -0.443 29.011 29.460 -0.010 0.000 1.126 189 W HN -0.058 nan 8.180 nan 0.000 0.535 190 K N -0.092 120.322 120.400 0.022 0.000 2.097 190 K HA -0.160 4.152 4.320 -0.013 0.000 0.206 190 K C 1.745 178.294 176.600 -0.085 0.000 1.049 190 K CA 1.911 58.186 56.287 -0.019 0.000 0.933 190 K CB -0.301 32.203 32.500 0.006 0.000 0.717 190 K HN 0.023 nan 8.250 nan 0.000 0.442 191 T N 0.798 115.240 114.554 -0.186 0.000 2.770 191 T HA -0.103 4.239 4.350 -0.013 0.000 0.263 191 T C 1.861 176.405 174.700 -0.260 0.000 1.039 191 T CA 1.514 63.490 62.100 -0.207 0.000 1.142 191 T CB -0.157 68.565 68.868 -0.243 0.000 0.868 191 T HN 0.280 nan 8.240 nan 0.000 0.435 192 V N 1.432 121.070 119.914 -0.460 0.000 2.488 192 V HA -0.063 4.049 4.120 -0.013 0.000 0.246 192 V C 2.560 178.571 176.094 -0.137 0.000 1.046 192 V CA 1.725 63.777 62.300 -0.414 0.000 1.053 192 V CB -1.288 30.078 31.823 -0.762 0.000 0.679 192 V HN 0.559 nan 8.190 nan 0.000 0.458 193 S N 0.958 116.620 115.700 -0.062 0.000 2.406 193 S HA -0.205 4.258 4.470 -0.013 0.000 0.228 193 S C 2.212 176.859 174.600 0.078 0.000 1.020 193 S CA 1.330 59.570 58.200 0.067 0.000 0.965 193 S CB -0.707 62.529 63.200 0.059 0.000 0.798 193 S HN 0.693 nan 8.310 nan 0.000 0.488 194 R N 1.557 122.064 120.500 0.011 0.000 2.080 194 R HA -0.047 4.285 4.340 -0.013 0.000 0.236 194 R C 2.639 178.955 176.300 0.028 0.000 1.137 194 R CA 1.503 57.610 56.100 0.012 0.000 0.943 194 R CB -0.271 30.023 30.300 -0.010 0.000 0.846 194 R HN 0.431 nan 8.270 nan 0.000 0.431 195 R N -0.619 119.891 120.500 0.018 0.000 2.091 195 R HA -0.180 4.152 4.340 -0.013 0.000 0.238 195 R C 2.273 178.634 176.300 0.101 0.000 1.136 195 R CA 1.696 57.815 56.100 0.032 0.000 0.959 195 R CB -0.577 29.724 30.300 0.001 0.000 0.856 195 R HN 0.251 nan 8.270 nan 0.000 0.437 196 F N 1.495 121.424 119.950 -0.035 0.000 2.113 196 F HA -0.105 4.415 4.527 -0.013 0.000 0.297 196 F C 2.368 178.169 175.800 0.001 0.000 1.103 196 F CA 1.183 59.178 58.000 -0.007 0.000 1.248 196 F CB -0.494 38.518 39.000 0.019 0.000 0.999 196 F HN -0.015 nan 8.300 nan 0.000 0.475 197 A N -0.056 122.809 122.820 0.075 0.000 1.902 197 A HA -0.207 4.106 4.320 -0.013 0.000 0.217 197 A C 2.107 179.648 177.584 -0.072 0.000 1.181 197 A CA 1.798 53.809 52.037 -0.042 0.000 0.623 197 A CB -0.927 18.075 19.000 0.003 0.000 0.818 197 A HN 0.525 nan 8.150 nan 0.000 0.443 198 E N -0.482 119.697 120.200 -0.035 0.000 2.209 198 E HA -0.105 4.237 4.350 -0.013 0.000 0.196 198 E C 1.967 178.534 176.600 -0.054 0.000 0.993 198 E CA 0.841 57.219 56.400 -0.036 0.000 0.819 198 E CB -0.195 29.495 29.700 -0.017 0.000 0.745 198 E HN 0.648 nan 8.360 nan 0.000 0.477 199 A N 0.963 123.736 122.820 -0.079 0.000 2.132 199 A HA 0.330 4.642 4.320 -0.013 0.000 0.213 199 A C 1.216 178.726 177.584 -0.124 0.000 1.154 199 A CA 0.328 52.312 52.037 -0.088 0.000 0.753 199 A CB 0.140 19.093 19.000 -0.079 0.000 0.826 199 A HN 0.205 nan 8.150 nan 0.000 0.469 200 A N -0.340 122.378 122.820 -0.170 0.000 2.445 200 A HA 0.460 4.772 4.320 -0.013 0.000 0.242 200 A C 0.491 178.015 177.584 -0.101 0.000 1.075 200 A CA 0.353 52.287 52.037 -0.172 0.000 0.777 200 A CB -0.532 18.347 19.000 -0.201 0.000 1.013 200 A HN 1.410 nan 8.150 nan 0.000 0.493 201 c N 0.351 118.903 118.600 -0.080 0.000 3.285 201 c HA 0.862 5.425 4.570 -0.013 0.000 0.320 201 c C 0.201 174.264 174.090 -0.045 0.000 1.411 201 c CA -0.001 56.297 56.329 -0.052 0.000 1.429 201 c CB 0.864 43.353 42.510 -0.035 0.000 1.812 201 c HN 1.052 nan 8.230 nan 0.000 0.454 202 D N 0.283 120.661 120.400 -0.036 0.000 4.134 202 D HA -0.212 4.420 4.640 -0.013 0.000 0.141 202 D C -0.185 176.079 176.300 -0.061 0.000 0.779 202 D CA 1.972 55.954 54.000 -0.030 0.000 1.126 202 D CB -1.390 39.407 40.800 -0.005 0.000 0.523 202 D HN 0.939 nan 8.370 nan 0.000 0.513 203 V N 1.135 121.005 119.914 -0.072 0.000 2.398 203 V HA 0.539 4.652 4.120 -0.013 0.000 0.286 203 V C 0.217 176.167 176.094 -0.241 0.000 1.026 203 V CA -0.674 61.516 62.300 -0.182 0.000 0.868 203 V CB 1.736 33.441 31.823 -0.197 0.000 0.982 203 V HN 0.300 nan 8.190 nan 0.000 0.443 204 V N 4.762 124.493 119.914 -0.305 0.000 2.459 204 V HA 0.476 4.588 4.120 -0.013 0.000 0.295 204 V C -0.539 175.284 176.094 -0.453 0.000 1.029 204 V CA -0.701 61.452 62.300 -0.245 0.000 0.874 204 V CB 1.610 33.351 31.823 -0.136 0.000 0.985 204 V HN 0.928 nan 8.190 nan 0.000 0.438 205 H N 2.001 120.900 119.070 -0.285 0.000 2.499 205 H HA 0.733 5.282 4.556 -0.013 0.000 0.340 205 H C -0.525 174.520 175.328 -0.473 0.000 1.148 205 H CA -0.519 55.192 56.048 -0.561 0.000 1.215 205 H CB 2.020 31.175 29.762 -1.010 0.000 1.529 205 H HN 0.466 nan 8.280 nan 0.000 0.510 206 V N 4.172 123.831 119.914 -0.424 0.000 2.531 206 V HA 0.333 4.446 4.120 -0.013 0.000 0.301 206 V C -0.775 175.109 176.094 -0.349 0.000 1.034 206 V CA -0.766 61.290 62.300 -0.407 0.000 0.865 206 V CB 1.444 32.890 31.823 -0.629 0.000 0.995 206 V HN 0.791 nan 8.190 nan 0.000 0.424 207 M N 7.044 126.519 119.600 -0.209 0.000 2.209 207 M HA 0.619 5.091 4.480 -0.013 0.000 0.355 207 M C -1.659 174.607 176.300 -0.058 0.000 1.171 207 M CA -0.295 54.967 55.300 -0.064 0.000 1.069 207 M CB 1.007 33.622 32.600 0.025 0.000 1.622 207 M HN 0.621 nan 8.290 nan 0.000 0.459 208 L N 3.124 124.326 121.223 -0.034 0.000 2.401 208 L HA 0.422 4.754 4.340 -0.013 0.000 0.266 208 L C -0.895 175.971 176.870 -0.007 0.000 0.991 208 L CA -1.004 53.825 54.840 -0.018 0.000 0.818 208 L CB 2.084 44.142 42.059 -0.002 0.000 1.321 208 L HN 0.552 nan 8.230 nan 0.000 0.413 209 D N 1.466 121.867 120.400 0.002 0.000 2.352 209 D HA 0.193 4.825 4.640 -0.013 0.000 0.245 209 D C 0.971 177.251 176.300 -0.033 0.000 1.224 209 D CA -0.049 53.942 54.000 -0.015 0.000 0.879 209 D CB 1.733 42.530 40.800 -0.005 0.000 1.057 209 D HN 0.642 nan 8.370 nan 0.000 0.491 210 G N 2.076 110.832 108.800 -0.074 0.000 3.026 210 G HA2 -0.056 3.896 3.960 -0.013 0.000 0.208 210 G HA3 -0.056 3.896 3.960 -0.013 0.000 0.208 210 G C 0.810 175.631 174.900 -0.132 0.000 1.169 210 G CA 0.250 45.269 45.100 -0.136 0.000 0.788 210 G HN 0.455 nan 8.290 nan 0.000 0.533 211 S N -0.837 114.819 115.700 -0.073 0.000 2.588 211 S HA 0.344 4.807 4.470 -0.013 0.000 0.245 211 S C 1.546 176.131 174.600 -0.025 0.000 1.021 211 S CA -0.665 57.508 58.200 -0.046 0.000 1.006 211 S CB 0.396 63.581 63.200 -0.025 0.000 0.830 211 S HN 0.100 nan 8.310 nan 0.000 0.468 212 R N 1.881 122.368 120.500 -0.022 0.000 2.173 212 R HA 0.119 4.452 4.340 -0.013 0.000 0.208 212 R C 1.531 177.828 176.300 -0.006 0.000 1.035 212 R CA 1.071 57.165 56.100 -0.010 0.000 1.004 212 R CB -0.884 29.413 30.300 -0.005 0.000 0.917 212 R HN 0.849 nan 8.270 nan 0.000 0.462 213 S N -0.416 115.279 115.700 -0.008 0.000 3.143 213 S HA -0.236 4.226 4.470 -0.013 0.000 0.291 213 S C 0.471 175.075 174.600 0.007 0.000 1.294 213 S CA 1.853 60.053 58.200 -0.000 0.000 1.115 213 S CB -1.477 61.723 63.200 0.000 0.000 1.318 213 S HN 0.455 nan 8.310 nan 0.000 0.685 214 K N 0.253 120.657 120.400 0.006 0.000 3.206 214 K HA 0.494 4.807 4.320 -0.013 0.000 0.180 214 K C 1.114 177.724 176.600 0.017 0.000 1.088 214 K CA -0.059 56.232 56.287 0.006 0.000 0.872 214 K CB -0.034 32.457 32.500 -0.014 0.000 0.976 214 K HN 0.487 nan 8.250 nan 0.000 0.564 215 I N 0.426 121.023 120.570 0.045 0.000 2.163 215 I HA -0.210 3.953 4.170 -0.013 0.000 0.243 215 I C 0.939 177.142 176.117 0.143 0.000 1.085 215 I CA 1.405 62.745 61.300 0.067 0.000 1.347 215 I CB -0.125 37.909 38.000 0.057 0.000 1.044 215 I HN 0.225 nan 8.210 nan 0.000 0.408 216 F N 1.991 121.961 119.950 0.033 0.000 2.420 216 F HA 0.414 4.933 4.527 -0.012 0.000 0.342 216 F C -0.499 175.332 175.800 0.052 0.000 1.113 216 F CA -1.116 56.925 58.000 0.068 0.000 1.059 216 F CB 0.811 39.856 39.000 0.074 0.000 1.128 216 F HN -0.141 nan 8.300 nan 0.000 0.475 217 D N 5.489 125.421 120.400 -0.779 0.000 2.549 217 D HA 0.179 4.812 4.640 -0.013 0.000 0.251 217 D C 0.390 176.158 176.300 -0.887 0.000 1.153 217 D CA -0.399 53.237 54.000 -0.607 0.000 0.861 217 D CB 1.647 42.287 40.800 -0.268 0.000 1.207 217 D HN 0.709 nan 8.370 nan 0.000 0.543 218 K N 2.082 122.058 120.400 -0.707 0.000 2.442 218 K HA -0.074 4.239 4.320 -0.013 0.000 0.198 218 K C 0.081 176.559 176.600 -0.204 0.000 1.044 218 K CA 0.856 56.884 56.287 -0.433 0.000 0.948 218 K CB 0.390 32.824 32.500 -0.110 0.000 0.762 218 K HN 0.431 nan 8.250 nan 0.000 0.472 219 D N -0.038 120.254 120.400 -0.180 0.000 2.379 219 D HA -0.022 4.611 4.640 -0.013 0.000 0.208 219 D C 0.576 176.807 176.300 -0.115 0.000 1.065 219 D CA 0.165 54.130 54.000 -0.057 0.000 0.848 219 D CB 0.430 41.251 40.800 0.035 0.000 0.949 219 D HN 0.160 nan 8.370 nan 0.000 0.509 220 S N -0.417 115.178 115.700 -0.175 0.000 2.608 220 S HA 0.084 4.547 4.470 -0.013 0.000 0.261 220 S C 1.499 175.997 174.600 -0.170 0.000 1.314 220 S CA -0.208 57.885 58.200 -0.179 0.000 0.992 220 S CB 1.279 64.401 63.200 -0.130 0.000 0.935 220 S HN -0.088 nan 8.310 nan 0.000 0.564 221 T N 0.740 115.172 114.554 -0.204 0.000 2.788 221 T HA -0.073 4.269 4.350 -0.013 0.000 0.268 221 T C 1.209 175.846 174.700 -0.105 0.000 1.044 221 T CA 1.595 63.590 62.100 -0.175 0.000 1.139 221 T CB -0.612 68.119 68.868 -0.229 0.000 0.867 221 T HN 0.593 nan 8.240 nan 0.000 0.454 222 F N 2.130 121.946 119.950 -0.223 0.000 2.075 222 F HA 0.029 4.549 4.527 -0.012 0.000 0.297 222 F C 2.396 178.176 175.800 -0.034 0.000 1.113 222 F CA 1.482 59.398 58.000 -0.141 0.000 1.218 222 F CB -0.895 38.024 39.000 -0.134 0.000 0.984 222 F HN 0.156 nan 8.300 nan 0.000 0.472 223 G N -1.342 107.343 108.800 -0.191 0.000 2.448 223 G HA2 -0.155 3.798 3.960 -0.013 0.000 0.218 223 G HA3 -0.155 3.798 3.960 -0.013 0.000 0.218 223 G C 1.549 176.386 174.900 -0.105 0.000 1.135 223 G CA 0.980 45.956 45.100 -0.207 0.000 0.784 223 G HN 0.537 nan 8.290 nan 0.000 0.543 224 S N -1.474 114.193 115.700 -0.053 0.000 2.514 224 S HA 0.214 4.677 4.470 -0.013 0.000 0.223 224 S C 1.811 176.485 174.600 0.123 0.000 1.046 224 S CA 0.811 59.065 58.200 0.091 0.000 0.914 224 S CB 0.580 63.797 63.200 0.028 0.000 0.807 224 S HN 0.189 nan 8.310 nan 0.000 0.497 225 V N 1.088 121.008 119.914 0.010 0.000 2.854 225 V HA 0.266 4.379 4.120 -0.013 0.000 0.236 225 V C 1.966 178.037 176.094 -0.038 0.000 1.157 225 V CA 0.835 63.141 62.300 0.011 0.000 1.187 225 V CB 0.145 31.961 31.823 -0.011 0.000 0.949 225 V HN 0.402 nan 8.190 nan 0.000 0.488 226 E N 0.063 120.187 120.200 -0.126 0.000 2.028 226 E HA -0.166 4.176 4.350 -0.013 0.000 0.191 226 E C 2.162 178.607 176.600 -0.258 0.000 0.988 226 E CA 1.576 57.895 56.400 -0.135 0.000 0.799 226 E CB -0.274 29.411 29.700 -0.025 0.000 0.755 226 E HN 0.454 nan 8.360 nan 0.000 0.447 227 V N 1.141 120.716 119.914 -0.566 0.000 2.469 227 V HA -0.261 3.852 4.120 -0.013 0.000 0.251 227 V C 1.343 177.189 176.094 -0.414 0.000 1.064 227 V CA 2.073 64.010 62.300 -0.605 0.000 1.066 227 V CB -0.418 30.877 31.823 -0.880 0.000 0.667 227 V HN 0.317 nan 8.190 nan 0.000 0.461 228 H N -0.539 118.434 119.070 -0.162 0.000 2.547 228 H HA 0.186 4.735 4.556 -0.012 0.000 0.266 228 H C 1.423 176.706 175.328 -0.076 0.000 0.988 228 H CA 0.707 56.695 56.048 -0.100 0.000 1.147 228 H CB 0.175 29.889 29.762 -0.081 0.000 1.365 228 H HN 0.400 nan 8.280 nan 0.000 0.589 229 N N 0.403 119.103 118.700 -0.000 0.000 2.177 229 N HA 0.083 4.815 4.740 -0.013 0.000 0.218 229 N C -0.597 174.895 175.510 -0.031 0.000 1.182 229 N CA 0.047 53.093 53.050 -0.006 0.000 0.882 229 N CB 1.075 39.561 38.487 -0.001 0.000 1.052 229 N HN 0.241 nan 8.380 nan 0.000 0.519 230 L N 2.199 123.390 121.223 -0.053 0.000 2.433 230 L HA 0.104 4.437 4.340 -0.013 0.000 0.275 230 L C 0.316 177.162 176.870 -0.041 0.000 1.128 230 L CA -0.020 54.787 54.840 -0.055 0.000 0.875 230 L CB 0.415 42.434 42.059 -0.066 0.000 1.171 230 L HN -0.195 nan 8.230 nan 0.000 0.463 231 Q N 6.042 125.819 119.800 -0.038 0.000 2.314 231 Q HA 0.187 4.520 4.340 -0.013 0.000 0.257 231 Q C -1.549 174.434 176.000 -0.029 0.000 0.975 231 Q CA -2.075 53.711 55.803 -0.029 0.000 0.933 231 Q CB 1.230 29.951 28.738 -0.028 0.000 1.195 231 Q HN 0.384 nan 8.270 nan 0.000 0.426 232 P HA -0.121 nan 4.420 nan 0.000 0.226 232 P C 0.224 177.512 177.300 -0.019 0.000 1.153 232 P CA 0.836 63.923 63.100 -0.022 0.000 0.777 232 P CB 0.645 32.334 31.700 -0.017 0.000 0.794 233 E N 0.393 120.582 120.200 -0.018 0.000 2.204 233 E HA -0.121 4.221 4.350 -0.013 0.000 0.195 233 E C 1.849 178.438 176.600 -0.018 0.000 0.990 233 E CA 1.292 57.682 56.400 -0.016 0.000 0.821 233 E CB -0.273 29.418 29.700 -0.014 0.000 0.750 233 E HN 0.397 nan 8.360 nan 0.000 0.477 234 K N -0.762 119.624 120.400 -0.023 0.000 2.344 234 K HA 0.206 4.518 4.320 -0.013 0.000 0.200 234 K C -0.076 176.505 176.600 -0.032 0.000 1.132 234 K CA 0.094 56.364 56.287 -0.027 0.000 0.935 234 K CB 1.053 33.532 32.500 -0.033 0.000 1.089 234 K HN -0.150 nan 8.250 nan 0.000 0.496 235 V N 3.396 123.288 119.914 -0.037 0.000 2.407 235 V HA 0.063 4.176 4.120 -0.013 0.000 0.278 235 V C 0.679 176.750 176.094 -0.038 0.000 1.037 235 V CA -0.261 62.012 62.300 -0.045 0.000 0.900 235 V CB 1.500 33.291 31.823 -0.053 0.000 0.983 235 V HN 0.221 nan 8.190 nan 0.000 0.459 236 Q N 2.204 121.979 119.800 -0.041 0.000 2.259 236 Q HA 0.172 4.505 4.340 -0.013 0.000 0.201 236 Q C 0.379 176.354 176.000 -0.041 0.000 0.938 236 Q CA 0.736 56.519 55.803 -0.034 0.000 0.872 236 Q CB 0.512 29.234 28.738 -0.027 0.000 0.971 236 Q HN 0.752 nan 8.270 nan 0.000 0.494 237 T N 1.093 115.606 114.554 -0.069 0.000 2.956 237 T HA 0.478 4.820 4.350 -0.013 0.000 0.312 237 T C -1.365 173.255 174.700 -0.135 0.000 1.151 237 T CA -0.637 61.408 62.100 -0.091 0.000 1.024 237 T CB 1.986 70.785 68.868 -0.115 0.000 1.140 237 T HN 0.020 nan 8.240 nan 0.000 0.473 238 L N 2.648 123.808 121.223 -0.105 0.000 2.287 238 L HA 0.672 5.005 4.340 -0.013 0.000 0.287 238 L C -0.184 176.514 176.870 -0.287 0.000 1.022 238 L CA -0.252 54.509 54.840 -0.132 0.000 0.814 238 L CB 1.067 43.153 42.059 0.046 0.000 1.217 238 L HN 0.737 nan 8.230 nan 0.000 0.420 239 E N 4.435 124.391 120.200 -0.407 0.000 2.129 239 E HA 0.690 5.032 4.350 -0.013 0.000 0.268 239 E C -1.223 175.129 176.600 -0.414 0.000 0.900 239 E CA -0.807 55.329 56.400 -0.439 0.000 0.755 239 E CB 1.455 30.968 29.700 -0.311 0.000 1.117 239 E HN 0.835 nan 8.360 nan 0.000 0.410 240 A N 4.699 127.284 122.820 -0.391 0.000 2.309 240 A HA 0.405 4.718 4.320 -0.013 0.000 0.298 240 A C -1.269 176.327 177.584 0.019 0.000 1.165 240 A CA -0.584 51.339 52.037 -0.191 0.000 0.821 240 A CB 0.402 19.398 19.000 -0.007 0.000 1.102 240 A HN 0.621 nan 8.150 nan 0.000 0.500 241 W N 2.930 124.146 121.300 -0.140 0.000 2.282 241 W HA 0.460 5.112 4.660 -0.012 0.000 0.322 241 W C -0.831 175.577 176.519 -0.186 0.000 1.011 241 W CA -1.115 56.115 57.345 -0.192 0.000 1.392 241 W CB 0.961 30.259 29.460 -0.270 0.000 1.215 241 W HN 0.333 nan 8.180 nan 0.000 0.394 242 V N 6.554 126.494 119.914 0.044 0.000 2.353 242 V HA 0.176 4.288 4.120 -0.013 0.000 0.264 242 V C 0.436 176.500 176.094 -0.052 0.000 1.049 242 V CA -0.623 61.668 62.300 -0.016 0.000 0.896 242 V CB 0.382 32.191 31.823 -0.023 0.000 1.025 242 V HN 0.111 nan 8.190 nan 0.000 0.475 243 I N 4.715 125.249 120.570 -0.059 0.000 2.379 243 I HA 0.273 4.435 4.170 -0.013 0.000 0.290 243 I C 0.546 176.649 176.117 -0.023 0.000 1.063 243 I CA -0.328 60.938 61.300 -0.055 0.000 1.351 243 I CB -0.067 37.894 38.000 -0.065 0.000 1.410 243 I HN 0.561 nan 8.210 nan 0.000 0.505 244 H N 3.717 122.715 119.070 -0.121 0.000 2.707 244 H HA 0.219 4.767 4.556 -0.012 0.000 0.359 244 H C 1.421 176.737 175.328 -0.020 0.000 1.113 244 H CA 0.408 56.421 56.048 -0.058 0.000 1.422 244 H CB 0.822 30.565 29.762 -0.032 0.000 1.443 244 H HN 0.764 nan 8.280 nan 0.000 0.591 245 G N 1.704 110.547 108.800 0.072 0.000 3.234 245 G HA2 0.343 4.295 3.960 -0.013 0.000 0.221 245 G HA3 0.343 4.295 3.960 -0.013 0.000 0.221 245 G C 0.944 175.885 174.900 0.069 0.000 1.229 245 G CA 0.555 45.683 45.100 0.047 0.000 0.909 245 G HN 1.027 nan 8.290 nan 0.000 0.510 246 G N 0.384 109.247 108.800 0.105 0.000 2.754 246 G HA2 -0.257 3.696 3.960 -0.013 0.000 0.241 246 G HA3 -0.257 3.696 3.960 -0.013 0.000 0.241 246 G C 0.833 175.795 174.900 0.104 0.000 1.281 246 G CA 0.091 45.245 45.100 0.090 0.000 0.971 246 G HN 0.658 nan 8.290 nan 0.000 0.569 247 R N 0.873 121.418 120.500 0.074 0.000 4.004 247 R HA -0.254 4.078 4.340 -0.013 0.000 0.338 247 R C 1.567 177.909 176.300 0.070 0.000 1.238 247 R CA 2.467 58.609 56.100 0.069 0.000 1.029 247 R CB -1.945 28.400 30.300 0.075 0.000 1.451 247 R HN 1.097 nan 8.270 nan 0.000 0.566 248 E N -0.523 119.719 120.200 0.070 0.000 3.671 248 E HA -0.291 4.052 4.350 -0.013 0.000 0.402 248 E C -0.106 176.513 176.600 0.031 0.000 1.493 248 E CA 2.174 58.599 56.400 0.041 0.000 1.548 248 E CB -1.279 28.428 29.700 0.011 0.000 1.459 248 E HN 0.371 nan 8.360 nan 0.000 0.351 249 D N 2.075 122.480 120.400 0.008 0.000 2.662 249 D HA 0.136 4.769 4.640 -0.013 0.000 0.233 249 D C -0.296 176.043 176.300 0.064 0.000 1.129 249 D CA 1.000 55.000 54.000 0.000 0.000 0.851 249 D CB 0.621 41.424 40.800 0.005 0.000 1.152 249 D HN 0.154 nan 8.370 nan 0.000 0.507 250 S N 0.634 116.374 115.700 0.067 0.000 2.683 250 S HA 0.448 4.911 4.470 -0.013 0.000 0.269 250 S C -0.503 174.232 174.600 0.224 0.000 1.165 250 S CA -1.035 57.289 58.200 0.205 0.000 0.840 250 S CB 1.648 65.122 63.200 0.457 0.000 1.169 250 S HN 0.550 nan 8.310 nan 0.000 0.490 251 R N 0.293 120.985 120.500 0.321 0.000 2.893 251 R HA 0.665 4.998 4.340 -0.013 0.000 0.245 251 R C -1.358 175.159 176.300 0.362 0.000 1.192 251 R CA -0.697 55.559 56.100 0.260 0.000 1.077 251 R CB 0.334 30.723 30.300 0.149 0.000 1.253 251 R HN 0.480 nan 8.270 nan 0.000 0.505 252 D N 1.122 121.660 120.400 0.229 0.000 2.453 252 D HA 0.127 4.759 4.640 -0.013 0.000 0.223 252 D C 0.779 177.151 176.300 0.121 0.000 1.183 252 D CA -0.231 53.887 54.000 0.197 0.000 0.933 252 D CB 0.463 41.350 40.800 0.145 0.000 1.038 252 D HN 0.542 nan 8.370 nan 0.000 0.513 253 L N 2.092 123.369 121.223 0.090 0.000 2.376 253 L HA -0.087 4.246 4.340 -0.013 0.000 0.219 253 L C 2.198 179.090 176.870 0.036 0.000 1.133 253 L CA 0.230 55.071 54.840 0.002 0.000 0.816 253 L CB -0.060 41.905 42.059 -0.157 0.000 0.933 253 L HN 0.482 nan 8.230 nan 0.000 0.449 254 c N -0.097 118.543 118.600 0.066 0.000 2.443 254 c HA -0.089 4.473 4.570 -0.013 0.000 0.290 254 c C 2.297 176.446 174.090 0.099 0.000 1.476 254 c CA 0.340 56.730 56.329 0.101 0.000 1.772 254 c CB -0.875 41.696 42.510 0.101 0.000 1.714 254 c HN 0.535 nan 8.230 nan 0.000 0.562 255 Q N 0.257 120.101 119.800 0.074 0.000 2.319 255 Q HA 0.128 4.460 4.340 -0.013 0.000 0.202 255 Q C 0.450 176.476 176.000 0.043 0.000 0.896 255 Q CA 0.187 56.025 55.803 0.059 0.000 0.942 255 Q CB -0.351 28.422 28.738 0.058 0.000 1.083 255 Q HN 0.703 nan 8.270 nan 0.000 0.510 256 D N 1.776 122.201 120.400 0.042 0.000 2.455 256 D HA -0.024 4.609 4.640 -0.013 0.000 0.241 256 D C -1.639 174.680 176.300 0.031 0.000 1.138 256 D CA -1.542 52.477 54.000 0.033 0.000 0.877 256 D CB 1.770 42.587 40.800 0.029 0.000 1.187 256 D HN -0.120 nan 8.370 nan 0.000 0.451 257 P HA -0.225 nan 4.420 nan 0.000 0.217 257 P C 1.431 178.752 177.300 0.034 0.000 1.158 257 P CA 2.406 65.520 63.100 0.024 0.000 0.887 257 P CB -0.071 31.645 31.700 0.026 0.000 0.792 258 T N -3.721 110.874 114.554 0.069 0.000 2.867 258 T HA -0.101 4.242 4.350 -0.013 0.000 0.268 258 T C 1.745 176.509 174.700 0.108 0.000 1.057 258 T CA 0.909 63.096 62.100 0.146 0.000 1.136 258 T CB -0.928 68.056 68.868 0.193 0.000 0.874 258 T HN -0.122 nan 8.240 nan 0.000 0.466 259 I N 1.363 121.958 120.570 0.041 0.000 2.353 259 I HA 0.003 4.166 4.170 -0.013 0.000 0.248 259 I C 2.522 178.513 176.117 -0.210 0.000 1.119 259 I CA 1.077 62.351 61.300 -0.044 0.000 1.417 259 I CB -0.878 37.165 38.000 0.071 0.000 1.078 259 I HN 0.258 nan 8.210 nan 0.000 0.421 260 K N 0.587 120.916 120.400 -0.118 0.000 2.211 260 K HA -0.194 4.119 4.320 -0.013 0.000 0.203 260 K C 1.931 178.410 176.600 -0.203 0.000 1.050 260 K CA 0.914 57.110 56.287 -0.152 0.000 0.945 260 K CB -0.028 32.434 32.500 -0.062 0.000 0.732 260 K HN 0.321 nan 8.250 nan 0.000 0.451 261 E N 1.071 121.175 120.200 -0.160 0.000 2.076 261 E HA -0.112 4.230 4.350 -0.013 0.000 0.190 261 E C 1.860 178.248 176.600 -0.354 0.000 0.979 261 E CA 0.353 56.663 56.400 -0.151 0.000 0.807 261 E CB -0.138 29.569 29.700 0.011 0.000 0.761 261 E HN 0.056 nan 8.360 nan 0.000 0.454 262 L N 1.565 122.418 121.223 -0.617 0.000 2.012 262 L HA -0.173 4.160 4.340 -0.013 0.000 0.210 262 L C 2.148 178.485 176.870 -0.888 0.000 1.073 262 L CA 2.347 56.550 54.840 -1.061 0.000 0.748 262 L CB -0.811 40.544 42.059 -1.172 0.000 0.891 262 L HN 0.308 nan 8.230 nan 0.000 0.431 263 E N -0.875 118.717 120.200 -1.013 0.000 2.110 263 E HA -0.229 4.113 4.350 -0.013 0.000 0.193 263 E C 2.187 178.518 176.600 -0.449 0.000 0.988 263 E CA 1.344 57.144 56.400 -1.000 0.000 0.804 263 E CB -0.091 29.144 29.700 -0.775 0.000 0.745 263 E HN 0.774 nan 8.360 nan 0.000 0.458 264 S N 0.384 115.887 115.700 -0.328 0.000 2.355 264 S HA -0.160 4.302 4.470 -0.013 0.000 0.222 264 S C 2.050 176.551 174.600 -0.164 0.000 1.031 264 S CA 1.095 59.183 58.200 -0.186 0.000 0.993 264 S CB -0.570 62.554 63.200 -0.126 0.000 0.859 264 S HN 0.318 nan 8.310 nan 0.000 0.453 265 I N 1.194 121.640 120.570 -0.207 0.000 2.226 265 I HA -0.127 4.035 4.170 -0.013 0.000 0.245 265 I C 2.295 178.318 176.117 -0.156 0.000 1.100 265 I CA 1.027 62.233 61.300 -0.158 0.000 1.374 265 I CB -0.337 37.540 38.000 -0.204 0.000 1.057 265 I HN 0.291 nan 8.210 nan 0.000 0.413 266 I N 0.278 120.724 120.570 -0.207 0.000 2.353 266 I HA -0.188 3.974 4.170 -0.013 0.000 0.248 266 I C 2.653 178.732 176.117 -0.064 0.000 1.119 266 I CA 1.319 62.547 61.300 -0.120 0.000 1.417 266 I CB -1.078 36.885 38.000 -0.061 0.000 1.078 266 I HN 0.163 nan 8.210 nan 0.000 0.421 267 S N 0.998 116.652 115.700 -0.077 0.000 2.353 267 S HA -0.237 4.225 4.470 -0.013 0.000 0.222 267 S C 1.941 176.521 174.600 -0.034 0.000 1.035 267 S CA 1.654 59.829 58.200 -0.041 0.000 1.025 267 S CB -0.260 62.910 63.200 -0.050 0.000 0.902 267 S HN 0.282 nan 8.310 nan 0.000 0.440 268 K N 1.572 121.946 120.400 -0.043 0.000 2.439 268 K HA 0.103 4.415 4.320 -0.013 0.000 0.197 268 K C 1.587 178.176 176.600 -0.018 0.000 1.041 268 K CA 0.729 57.000 56.287 -0.026 0.000 0.970 268 K CB -0.062 32.424 32.500 -0.024 0.000 0.773 268 K HN 0.154 nan 8.250 nan 0.000 0.479 269 R N 0.299 120.785 120.500 -0.024 0.000 2.310 269 R HA 0.107 4.440 4.340 -0.013 0.000 0.202 269 R C -0.072 176.218 176.300 -0.016 0.000 0.933 269 R CA 0.428 56.517 56.100 -0.018 0.000 1.054 269 R CB -0.446 29.837 30.300 -0.028 0.000 0.985 269 R HN 0.395 nan 8.270 nan 0.000 0.489 270 N N 0.686 119.377 118.700 -0.015 0.000 2.780 270 N HA -0.180 4.553 4.740 -0.013 0.000 0.248 270 N C -1.049 174.456 175.510 -0.010 0.000 1.102 270 N CA 0.149 53.192 53.050 -0.011 0.000 0.697 270 N CB -0.539 37.942 38.487 -0.010 0.000 1.028 270 N HN 0.176 nan 8.380 nan 0.000 0.554 271 I N 1.391 121.956 120.570 -0.008 0.000 2.509 271 I HA 0.198 4.361 4.170 -0.013 0.000 0.293 271 I C 0.376 176.504 176.117 0.019 0.000 1.020 271 I CA -0.733 60.564 61.300 -0.004 0.000 1.088 271 I CB 1.912 39.905 38.000 -0.012 0.000 1.267 271 I HN 0.064 nan 8.210 nan 0.000 0.430 272 Q N 3.892 123.702 119.800 0.017 0.000 2.364 272 Q HA 0.254 4.586 4.340 -0.013 0.000 0.267 272 Q C -1.143 174.906 176.000 0.082 0.000 0.999 272 Q CA 0.132 55.957 55.803 0.037 0.000 0.886 272 Q CB 1.166 29.907 28.738 0.005 0.000 1.243 272 Q HN 0.398 nan 8.270 nan 0.000 0.415 273 F N 1.077 120.996 119.950 -0.051 0.000 2.458 273 F HA 0.446 4.966 4.527 -0.012 0.000 0.336 273 F C -0.520 175.258 175.800 -0.037 0.000 1.114 273 F CA -0.424 57.542 58.000 -0.057 0.000 0.987 273 F CB 1.712 40.672 39.000 -0.068 0.000 1.130 273 F HN 0.405 nan 8.300 nan 0.000 0.458 274 S N 5.201 120.439 115.700 -0.770 0.000 2.536 274 S HA 0.764 5.227 4.470 -0.013 0.000 0.298 274 S C -1.541 172.534 174.600 -0.876 0.000 1.083 274 S CA -0.486 57.368 58.200 -0.577 0.000 0.995 274 S CB 1.258 64.293 63.200 -0.275 0.000 1.058 274 S HN 0.915 nan 8.310 nan 0.000 0.488 275 c N 4.828 123.170 118.600 -0.430 0.000 2.686 275 c HA 0.780 5.342 4.570 -0.013 0.000 0.318 275 c C -1.788 172.278 174.090 -0.041 0.000 1.160 275 c CA -0.655 55.528 56.329 -0.242 0.000 1.396 275 c CB 0.975 43.436 42.510 -0.082 0.000 1.924 275 c HN 0.873 nan 8.230 nan 0.000 0.471 276 K N 4.407 124.828 120.400 0.034 0.000 2.378 276 K HA 0.422 4.734 4.320 -0.013 0.000 0.252 276 K C -0.931 175.632 176.600 -0.062 0.000 0.931 276 K CA -0.485 55.805 56.287 0.006 0.000 0.794 276 K CB 1.713 34.218 32.500 0.007 0.000 1.181 276 K HN 0.715 nan 8.250 nan 0.000 0.425 277 N N 2.559 121.171 118.700 -0.146 0.000 2.488 277 N HA 0.266 4.998 4.740 -0.013 0.000 0.274 277 N C -0.293 174.924 175.510 -0.487 0.000 1.111 277 N CA -0.077 52.768 53.050 -0.342 0.000 0.974 277 N CB 1.105 39.191 38.487 -0.669 0.000 1.089 277 N HN 0.407 nan 8.380 nan 0.000 0.465 278 I N 3.563 123.879 120.570 -0.423 0.000 2.388 278 I HA 0.114 4.276 4.170 -0.013 0.000 0.281 278 I C 0.428 176.316 176.117 -0.381 0.000 1.046 278 I CA -0.521 60.528 61.300 -0.419 0.000 1.187 278 I CB 0.366 38.038 38.000 -0.547 0.000 1.351 278 I HN 0.490 nan 8.210 nan 0.000 0.472 279 Y N 4.431 124.546 120.300 -0.309 0.000 2.242 279 Y HA 0.009 4.551 4.550 -0.012 0.000 0.291 279 Y C 0.889 176.697 175.900 -0.153 0.000 1.137 279 Y CA 0.893 58.731 58.100 -0.438 0.000 1.181 279 Y CB 0.033 38.254 38.460 -0.399 0.000 0.989 279 Y HN 0.362 nan 8.280 nan 0.000 0.527 280 R N -0.185 120.348 120.500 0.055 0.000 2.412 280 R HA 0.224 4.557 4.340 -0.013 0.000 0.304 280 R C -2.372 173.983 176.300 0.092 0.000 1.066 280 R CA -1.663 54.478 56.100 0.070 0.000 0.923 280 R CB 1.175 31.516 30.300 0.069 0.000 1.156 280 R HN -0.065 nan 8.270 nan 0.000 0.513 281 P HA -0.233 nan 4.420 nan 0.000 0.216 281 P C 0.419 177.832 177.300 0.188 0.000 1.150 281 P CA 1.305 64.489 63.100 0.139 0.000 0.837 281 P CB 0.260 32.011 31.700 0.085 0.000 0.786 282 D N 0.043 120.512 120.400 0.115 0.000 2.084 282 D HA -0.190 4.442 4.640 -0.013 0.000 0.196 282 D C 1.864 178.210 176.300 0.077 0.000 0.985 282 D CA 1.137 55.188 54.000 0.084 0.000 0.826 282 D CB -0.685 40.149 40.800 0.056 0.000 0.978 282 D HN 0.193 nan 8.370 nan 0.000 0.456 283 K N -0.147 120.302 120.400 0.082 0.000 2.057 283 K HA -0.139 4.173 4.320 -0.013 0.000 0.206 283 K C 2.231 178.881 176.600 0.083 0.000 1.050 283 K CA 0.481 56.806 56.287 0.064 0.000 0.935 283 K CB -0.295 32.239 32.500 0.056 0.000 0.715 283 K HN 0.025 nan 8.250 nan 0.000 0.439 284 F N 2.068 122.007 119.950 -0.018 0.000 2.043 284 F HA -0.282 4.238 4.527 -0.012 0.000 0.297 284 F C 1.879 177.679 175.800 0.001 0.000 1.118 284 F CA 1.597 59.578 58.000 -0.032 0.000 1.202 284 F CB -0.598 38.371 39.000 -0.050 0.000 0.965 284 F HN -0.020 nan 8.300 nan 0.000 0.482 285 L N -0.297 120.903 121.223 -0.039 0.000 2.079 285 L HA -0.251 4.081 4.340 -0.013 0.000 0.210 285 L C 2.481 179.263 176.870 -0.146 0.000 1.081 285 L CA 1.758 56.520 54.840 -0.130 0.000 0.752 285 L CB -0.556 41.528 42.059 0.041 0.000 0.896 285 L HN 0.314 nan 8.230 nan 0.000 0.433 286 Q N -1.002 118.748 119.800 -0.083 0.000 2.123 286 Q HA -0.151 4.181 4.340 -0.013 0.000 0.199 286 Q C 2.317 178.253 176.000 -0.107 0.000 0.966 286 Q CA 1.562 57.319 55.803 -0.076 0.000 0.845 286 Q CB -0.245 28.471 28.738 -0.037 0.000 0.907 286 Q HN 0.497 nan 8.270 nan 0.000 0.439 287 c N -1.165 117.359 118.600 -0.126 0.000 2.425 287 c HA -0.070 4.493 4.570 -0.013 0.000 0.277 287 c C 2.475 176.447 174.090 -0.198 0.000 1.280 287 c CA 0.745 56.992 56.329 -0.138 0.000 1.744 287 c CB -0.900 41.539 42.510 -0.119 0.000 1.989 287 c HN 0.348 nan 8.230 nan 0.000 0.491 288 V N 0.967 120.695 119.914 -0.311 0.000 2.358 288 V HA -0.205 3.907 4.120 -0.013 0.000 0.246 288 V C 2.371 178.320 176.094 -0.242 0.000 1.047 288 V CA 1.804 63.904 62.300 -0.334 0.000 1.035 288 V CB -0.609 30.918 31.823 -0.492 0.000 0.658 288 V HN 0.568 nan 8.190 nan 0.000 0.452 289 K N 0.384 120.665 120.400 -0.198 0.000 2.097 289 K HA -0.100 4.213 4.320 -0.013 0.000 0.206 289 K C 0.452 176.983 176.600 -0.114 0.000 1.049 289 K CA 1.366 57.567 56.287 -0.144 0.000 0.933 289 K CB -0.138 32.297 32.500 -0.108 0.000 0.717 289 K HN 0.422 nan 8.250 nan 0.000 0.442 290 N N 1.108 119.745 118.700 -0.106 0.000 2.904 290 N HA 0.153 4.885 4.740 -0.013 0.000 0.257 290 N C -2.750 172.714 175.510 -0.077 0.000 1.363 290 N CA -1.432 51.570 53.050 -0.080 0.000 0.856 290 N CB 1.263 39.713 38.487 -0.062 0.000 1.166 290 N HN 0.002 nan 8.380 nan 0.000 0.499 291 P HA 0.057 nan 4.420 nan 0.000 0.272 291 P C -0.680 176.592 177.300 -0.047 0.000 1.240 291 P CA 0.164 63.225 63.100 -0.065 0.000 0.791 291 P CB 0.568 32.230 31.700 -0.063 0.000 0.978 292 E N -0.521 119.656 120.200 -0.037 0.000 3.783 292 E HA -0.167 4.175 4.350 -0.013 0.000 0.154 292 E C -0.593 175.990 176.600 -0.029 0.000 1.748 292 E CA 0.704 57.087 56.400 -0.028 0.000 0.854 292 E CB -1.441 28.244 29.700 -0.025 0.000 1.075 292 E HN 0.544 nan 8.360 nan 0.000 0.360 293 D N 0.605 120.989 120.400 -0.026 0.000 2.521 293 D HA 0.044 4.676 4.640 -0.013 0.000 0.195 293 D C 0.945 177.233 176.300 -0.020 0.000 1.286 293 D CA 0.530 54.515 54.000 -0.025 0.000 0.854 293 D CB 1.087 41.868 40.800 -0.032 0.000 1.723 293 D HN 0.174 nan 8.370 nan 0.000 0.550 294 S N 2.181 117.871 115.700 -0.016 0.000 2.377 294 S HA -0.291 4.171 4.470 -0.013 0.000 0.224 294 S C 2.128 176.720 174.600 -0.012 0.000 1.042 294 S CA 2.234 60.426 58.200 -0.013 0.000 1.086 294 S CB -0.738 62.455 63.200 -0.012 0.000 0.995 294 S HN 0.598 nan 8.310 nan 0.000 0.428 295 S N 1.993 117.686 115.700 -0.013 0.000 2.399 295 S HA -0.210 4.253 4.470 -0.013 0.000 0.235 295 S C 1.415 176.010 174.600 -0.009 0.000 1.063 295 S CA 1.188 59.381 58.200 -0.011 0.000 1.070 295 S CB -2.026 61.167 63.200 -0.011 0.000 0.904 295 S HN 0.753 nan 8.310 nan 0.000 0.456 296 c N 0.000 118.593 118.600 -0.012 0.000 2.653 296 c HA 0.000 4.562 4.570 -0.013 0.000 0.325 296 c CA 0.000 56.323 56.329 -0.010 0.000 1.963 296 c CB 0.000 42.495 42.510 -0.025 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568