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 3i9n_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 0.000 176.230 176.300 -0.117 0.000 0.893 45 R CA 0.000 55.983 56.100 -0.196 0.000 0.921 45 R CB 0.000 30.021 30.300 -0.465 0.000 0.687 46 W N 2.674 123.970 121.300 -0.007 0.000 3.103 46 W HA 0.394 5.043 4.660 -0.018 0.000 0.325 46 W C -0.255 176.258 176.519 -0.011 0.000 1.170 46 W CA -0.538 56.803 57.345 -0.005 0.000 1.712 46 W CB 0.296 29.753 29.460 -0.005 0.000 1.068 46 W HN 0.208 nan 8.180 nan 0.000 0.592 47 R N 2.093 122.312 120.500 -0.468 0.000 2.346 47 R HA 0.440 4.770 4.340 -0.017 0.000 0.311 47 R C -0.437 175.745 176.300 -0.196 0.000 0.983 47 R CA -0.594 55.354 56.100 -0.253 0.000 0.880 47 R CB 1.197 31.310 30.300 -0.312 0.000 1.100 47 R HN 0.190 nan 8.270 nan 0.000 0.453 48 Q N 0.869 120.605 119.800 -0.106 0.000 2.227 48 Q HA 0.173 4.503 4.340 -0.017 0.000 0.245 48 Q C 0.476 176.357 176.000 -0.197 0.000 0.926 48 Q CA -0.406 55.333 55.803 -0.108 0.000 0.895 48 Q CB 1.734 30.459 28.738 -0.022 0.000 1.230 48 Q HN 0.559 nan 8.270 nan 0.000 0.450 49 T N 0.455 114.818 114.554 -0.318 0.000 2.857 49 T HA -0.050 4.289 4.350 -0.017 0.000 0.266 49 T C -0.227 174.047 174.700 -0.710 0.000 1.048 49 T CA 1.138 62.827 62.100 -0.684 0.000 1.139 49 T CB 0.072 68.309 68.868 -1.051 0.000 0.874 49 T HN 0.447 nan 8.240 nan 0.000 0.455 50 W N -0.664 120.619 121.300 -0.028 0.000 2.850 50 W HA 0.526 5.172 4.660 -0.023 0.000 0.349 50 W C 1.088 177.600 176.519 -0.012 0.000 1.133 50 W CA -0.939 56.392 57.345 -0.023 0.000 1.117 50 W CB 1.237 30.676 29.460 -0.034 0.000 1.442 50 W HN -0.331 nan 8.180 nan 0.000 0.575 51 S N 0.014 115.886 115.700 0.287 0.000 2.486 51 S HA 0.155 4.615 4.470 -0.017 0.000 0.220 51 S C 0.672 175.342 174.600 0.116 0.000 1.011 51 S CA 0.169 58.460 58.200 0.152 0.000 0.921 51 S CB -0.046 63.225 63.200 0.119 0.000 0.785 51 S HN 0.545 nan 8.310 nan 0.000 0.517 52 G N 2.174 111.042 108.800 0.113 0.000 2.528 52 G HA2 0.504 4.454 3.960 -0.017 0.000 0.289 52 G HA3 0.504 4.454 3.960 -0.017 0.000 0.289 52 G C -3.041 171.890 174.900 0.052 0.000 1.192 52 G CA -1.575 43.557 45.100 0.054 0.000 0.921 52 G HN 0.040 nan 8.290 nan 0.000 0.512 53 P HA 0.150 nan 4.420 nan 0.000 0.267 53 P C 0.749 178.058 177.300 0.015 0.000 1.200 53 P CA 0.186 63.305 63.100 0.031 0.000 0.772 53 P CB 0.710 32.424 31.700 0.022 0.000 0.855 54 G N 1.293 110.119 108.800 0.042 0.000 2.588 54 G HA2 0.237 4.187 3.960 -0.017 0.000 0.278 54 G HA3 0.237 4.187 3.960 -0.017 0.000 0.278 54 G C -0.517 174.376 174.900 -0.012 0.000 1.307 54 G CA -0.355 44.762 45.100 0.028 0.000 1.016 54 G HN 0.390 nan 8.290 nan 0.000 0.503 55 T N 1.105 115.614 114.554 -0.074 0.000 2.902 55 T HA 0.238 4.578 4.350 -0.017 0.000 0.301 55 T C 0.777 175.550 174.700 0.122 0.000 1.012 55 T CA 0.260 62.275 62.100 -0.142 0.000 1.151 55 T CB 0.303 68.912 68.868 -0.431 0.000 0.946 55 T HN 0.479 nan 8.240 nan 0.000 0.542 56 T N 4.657 119.291 114.554 0.133 0.000 2.891 56 T HA 0.024 4.364 4.350 -0.017 0.000 0.296 56 T C 0.847 175.757 174.700 0.349 0.000 1.025 56 T CA -0.039 62.205 62.100 0.241 0.000 1.149 56 T CB 0.067 69.110 68.868 0.293 0.000 1.007 56 T HN 0.616 nan 8.240 nan 0.000 0.528 57 K N 3.271 123.813 120.400 0.236 0.000 2.485 57 K HA 0.061 4.371 4.320 -0.017 0.000 0.277 57 K C 0.191 176.875 176.600 0.140 0.000 0.990 57 K CA -0.242 56.127 56.287 0.137 0.000 0.994 57 K CB 0.343 32.855 32.500 0.018 0.000 0.906 57 K HN 0.642 nan 8.250 nan 0.000 0.488 58 R N 1.119 121.667 120.500 0.081 0.000 3.641 58 R HA -0.232 4.097 4.340 -0.017 0.000 0.286 58 R C 0.537 176.887 176.300 0.083 0.000 1.153 58 R CA 0.647 56.778 56.100 0.052 0.000 0.775 58 R CB -2.266 28.020 30.300 -0.024 0.000 1.215 58 R HN 0.779 nan 8.270 nan 0.000 0.474 59 F N 1.625 121.623 119.950 0.082 0.000 2.043 59 F HA -0.142 4.376 4.527 -0.016 0.000 0.297 59 F C -0.581 175.045 175.800 -0.290 0.000 1.121 59 F CA 2.024 60.008 58.000 -0.026 0.000 1.199 59 F CB -0.771 38.292 39.000 0.105 0.000 0.968 59 F HN 0.021 nan 8.300 nan 0.000 0.478 60 P HA -0.205 nan 4.420 nan 0.000 0.213 60 P C 1.347 178.107 177.300 -0.901 0.000 1.170 60 P CA 2.471 64.974 63.100 -0.996 0.000 0.902 60 P CB -0.079 31.414 31.700 -0.345 0.000 0.789 61 E N -1.191 118.735 120.200 -0.457 0.000 2.085 61 E HA -0.151 4.189 4.350 -0.017 0.000 0.194 61 E C 2.017 178.413 176.600 -0.339 0.000 0.994 61 E CA 1.834 58.030 56.400 -0.340 0.000 0.801 61 E CB -1.200 28.387 29.700 -0.188 0.000 0.743 61 E HN 0.234 nan 8.360 nan 0.000 0.453 62 T N 0.053 114.406 114.554 -0.335 0.000 2.777 62 T HA -0.101 4.239 4.350 -0.017 0.000 0.266 62 T C 2.000 176.490 174.700 -0.349 0.000 1.040 62 T CA 1.082 63.019 62.100 -0.271 0.000 1.141 62 T CB -0.217 68.532 68.868 -0.197 0.000 0.868 62 T HN -0.031 nan 8.240 nan 0.000 0.444 63 V N 1.292 120.836 119.914 -0.617 0.000 2.358 63 V HA -0.078 4.032 4.120 -0.017 0.000 0.246 63 V C 2.386 178.283 176.094 -0.328 0.000 1.047 63 V CA 1.150 63.108 62.300 -0.569 0.000 1.035 63 V CB -0.561 30.692 31.823 -0.950 0.000 0.658 63 V HN 0.298 nan 8.190 nan 0.000 0.452 64 L N 0.664 121.631 121.223 -0.428 0.000 2.017 64 L HA -0.089 4.241 4.340 -0.017 0.000 0.208 64 L C 2.497 179.291 176.870 -0.126 0.000 1.073 64 L CA 2.335 57.026 54.840 -0.247 0.000 0.745 64 L CB -0.998 40.865 42.059 -0.326 0.000 0.894 64 L HN 0.249 nan 8.230 nan 0.000 0.432 65 A N -0.658 122.077 122.820 -0.142 0.000 1.883 65 A HA -0.243 4.067 4.320 -0.017 0.000 0.217 65 A C 2.437 180.034 177.584 0.023 0.000 1.186 65 A CA 1.890 53.893 52.037 -0.058 0.000 0.624 65 A CB -0.568 18.392 19.000 -0.066 0.000 0.822 65 A HN 0.466 nan 8.150 nan 0.000 0.444 66 R N -1.434 119.091 120.500 0.041 0.000 2.189 66 R HA -0.103 4.227 4.340 -0.017 0.000 0.223 66 R C 2.273 178.741 176.300 0.280 0.000 1.092 66 R CA 1.107 57.344 56.100 0.228 0.000 0.989 66 R CB -0.672 29.743 30.300 0.191 0.000 0.876 66 R HN 0.707 nan 8.270 nan 0.000 0.457 67 c N -0.109 118.572 118.600 0.135 0.000 2.489 67 c HA -0.023 4.536 4.570 -0.017 0.000 0.279 67 c C 2.564 176.722 174.090 0.113 0.000 1.266 67 c CA 0.431 56.832 56.329 0.120 0.000 1.707 67 c CB -0.727 41.826 42.510 0.071 0.000 2.059 67 c HN 0.268 nan 8.230 nan 0.000 0.481 68 V N 1.610 121.566 119.914 0.070 0.000 2.250 68 V HA -0.311 3.799 4.120 -0.017 0.000 0.250 68 V C 2.597 178.733 176.094 0.069 0.000 1.060 68 V CA 2.672 65.005 62.300 0.054 0.000 1.030 68 V CB -0.930 30.909 31.823 0.027 0.000 0.643 68 V HN 0.654 nan 8.190 nan 0.000 0.445 69 K N -1.063 119.394 120.400 0.095 0.000 2.032 69 K HA -0.271 4.039 4.320 -0.017 0.000 0.209 69 K C 2.228 178.858 176.600 0.051 0.000 1.048 69 K CA 2.282 58.623 56.287 0.090 0.000 0.927 69 K CB -0.449 32.150 32.500 0.165 0.000 0.712 69 K HN 0.556 nan 8.250 nan 0.000 0.441 70 Y N 1.382 121.636 120.300 -0.077 0.000 2.224 70 Y HA -0.233 4.307 4.550 -0.017 0.000 0.289 70 Y C 2.311 178.201 175.900 -0.016 0.000 1.146 70 Y CA 2.206 60.190 58.100 -0.192 0.000 1.182 70 Y CB -0.376 37.861 38.460 -0.373 0.000 0.983 70 Y HN 0.326 nan 8.280 nan 0.000 0.524 71 T N -2.716 111.934 114.554 0.161 0.000 3.007 71 T HA -0.134 4.205 4.350 -0.017 0.000 0.270 71 T C 1.404 176.113 174.700 0.014 0.000 1.107 71 T CA 1.580 63.737 62.100 0.096 0.000 1.118 71 T CB -0.251 68.654 68.868 0.062 0.000 0.889 71 T HN 0.517 nan 8.240 nan 0.000 0.506 72 E N 0.765 120.952 120.200 -0.022 0.000 2.057 72 E HA 0.172 4.512 4.350 -0.017 0.000 0.190 72 E C 2.100 178.625 176.600 -0.124 0.000 0.969 72 E CA 0.707 57.076 56.400 -0.052 0.000 0.812 72 E CB -0.145 29.535 29.700 -0.035 0.000 0.777 72 E HN 0.479 nan 8.360 nan 0.000 0.455 73 I N 0.430 120.872 120.570 -0.213 0.000 2.454 73 I HA -0.206 3.953 4.170 -0.017 0.000 0.254 73 I C 0.334 176.093 176.117 -0.597 0.000 1.156 73 I CA 1.153 62.203 61.300 -0.415 0.000 1.433 73 I CB -0.163 37.504 38.000 -0.556 0.000 1.082 73 I HN 0.072 nan 8.210 nan 0.000 0.432 74 H N -0.609 118.280 119.070 -0.301 0.000 2.791 74 H HA 0.207 4.753 4.556 -0.017 0.000 0.272 74 H C -1.914 173.368 175.328 -0.078 0.000 1.188 74 H CA -1.568 54.348 56.048 -0.221 0.000 1.436 74 H CB 0.734 30.262 29.762 -0.390 0.000 1.467 74 H HN -0.147 nan 8.280 nan 0.000 0.500 75 P HA -0.257 nan 4.420 nan 0.000 0.217 75 P C 1.608 178.968 177.300 0.100 0.000 1.151 75 P CA 1.252 64.384 63.100 0.053 0.000 0.849 75 P CB 0.429 32.148 31.700 0.032 0.000 0.787 76 E N -1.119 119.160 120.200 0.131 0.000 2.515 76 E HA -0.112 4.228 4.350 -0.017 0.000 0.201 76 E C 1.077 177.812 176.600 0.224 0.000 1.071 76 E CA 0.987 57.484 56.400 0.162 0.000 0.880 76 E CB -0.597 29.191 29.700 0.147 0.000 0.828 76 E HN 0.244 nan 8.360 nan 0.000 0.540 77 M N 0.116 119.814 119.600 0.163 0.000 2.306 77 M HA 0.215 4.684 4.480 -0.017 0.000 0.292 77 M C 1.725 177.920 176.300 -0.176 0.000 1.018 77 M CA -0.092 55.214 55.300 0.010 0.000 1.007 77 M CB 0.003 32.687 32.600 0.139 0.000 1.510 77 M HN 0.067 nan 8.290 nan 0.000 0.537 78 R N 1.120 121.613 120.500 -0.013 0.000 2.211 78 R HA -0.177 4.153 4.340 -0.017 0.000 0.240 78 R C 2.072 178.351 176.300 -0.034 0.000 1.144 78 R CA 1.714 57.810 56.100 -0.007 0.000 0.992 78 R CB -0.263 30.067 30.300 0.051 0.000 0.869 78 R HN 0.522 nan 8.270 nan 0.000 0.462 79 H N -1.768 117.337 119.070 0.059 0.000 2.546 79 H HA 0.051 4.597 4.556 -0.017 0.000 0.277 79 H C 0.280 175.636 175.328 0.048 0.000 1.004 79 H CA 0.206 56.282 56.048 0.046 0.000 1.231 79 H CB -0.405 29.381 29.762 0.041 0.000 1.382 79 H HN -0.013 nan 8.280 nan 0.000 0.580 80 V N 2.626 122.312 119.914 -0.379 0.000 2.715 80 V HA -0.037 4.073 4.120 -0.017 0.000 0.299 80 V C 0.414 176.488 176.094 -0.033 0.000 1.054 80 V CA -0.194 62.001 62.300 -0.176 0.000 1.077 80 V CB 1.466 33.168 31.823 -0.203 0.000 0.972 80 V HN 0.302 nan 8.190 nan 0.000 0.484 81 D N 2.834 123.246 120.400 0.021 0.000 2.359 81 D HA 0.176 4.806 4.640 -0.017 0.000 0.230 81 D C 0.790 177.119 176.300 0.048 0.000 1.118 81 D CA -0.298 53.724 54.000 0.038 0.000 0.844 81 D CB 1.293 42.123 40.800 0.049 0.000 1.059 81 D HN 0.562 nan 8.370 nan 0.000 0.493 82 c N 2.879 121.507 118.600 0.047 0.000 2.422 82 c HA -0.119 4.441 4.570 -0.017 0.000 0.279 82 c C 2.327 176.481 174.090 0.107 0.000 1.305 82 c CA 0.491 56.859 56.329 0.066 0.000 1.757 82 c CB -0.649 41.889 42.510 0.047 0.000 1.962 82 c HN 0.690 nan 8.230 nan 0.000 0.499 83 Q N 1.171 121.029 119.800 0.097 0.000 2.172 83 Q HA -0.084 4.246 4.340 -0.017 0.000 0.200 83 Q C 2.158 178.247 176.000 0.148 0.000 0.964 83 Q CA 1.873 57.759 55.803 0.137 0.000 0.855 83 Q CB -0.230 28.566 28.738 0.096 0.000 0.918 83 Q HN 0.607 nan 8.270 nan 0.000 0.444 84 S N -1.124 114.636 115.700 0.100 0.000 2.414 84 S HA -0.028 4.431 4.470 -0.017 0.000 0.227 84 S C 1.850 176.499 174.600 0.081 0.000 1.022 84 S CA 0.777 59.019 58.200 0.071 0.000 0.958 84 S CB -0.136 63.095 63.200 0.053 0.000 0.797 84 S HN 0.220 nan 8.310 nan 0.000 0.493 85 V N 1.750 121.733 119.914 0.115 0.000 2.255 85 V HA -0.210 3.900 4.120 -0.017 0.000 0.247 85 V C 1.976 178.209 176.094 0.232 0.000 1.051 85 V CA 1.786 64.173 62.300 0.146 0.000 1.018 85 V CB -0.680 31.228 31.823 0.142 0.000 0.641 85 V HN 0.744 nan 8.190 nan 0.000 0.445 86 W N 1.227 122.562 121.300 0.059 0.000 2.335 86 W HA -0.240 4.410 4.660 -0.017 0.000 0.311 86 W C 2.131 178.686 176.519 0.059 0.000 1.213 86 W CA 1.955 59.325 57.345 0.042 0.000 1.274 86 W CB -0.285 29.148 29.460 -0.045 0.000 1.148 86 W HN 0.360 nan 8.180 nan 0.000 0.498 87 D N 0.814 121.099 120.400 -0.192 0.000 2.116 87 D HA -0.206 4.424 4.640 -0.017 0.000 0.193 87 D C 2.377 178.521 176.300 -0.260 0.000 0.998 87 D CA 2.396 56.212 54.000 -0.307 0.000 0.836 87 D CB -1.000 39.737 40.800 -0.104 0.000 0.951 87 D HN 0.209 nan 8.370 nan 0.000 0.449 88 A N 0.037 122.794 122.820 -0.106 0.000 1.933 88 A HA -0.172 4.138 4.320 -0.017 0.000 0.218 88 A C 2.075 179.628 177.584 -0.052 0.000 1.175 88 A CA 0.960 52.956 52.037 -0.068 0.000 0.628 88 A CB -0.795 18.202 19.000 -0.005 0.000 0.814 88 A HN 0.195 nan 8.150 nan 0.000 0.444 89 F N 0.690 120.529 119.950 -0.185 0.000 2.060 89 F HA -0.075 4.441 4.527 -0.018 0.000 0.295 89 F C 2.238 177.871 175.800 -0.278 0.000 1.120 89 F CA 1.908 59.850 58.000 -0.097 0.000 1.205 89 F CB -0.531 38.441 39.000 -0.047 0.000 0.986 89 F HN 0.260 nan 8.300 nan 0.000 0.470 90 K N -0.155 119.947 120.400 -0.496 0.000 2.103 90 K HA -0.108 4.201 4.320 -0.017 0.000 0.207 90 K C 2.253 178.385 176.600 -0.780 0.000 1.048 90 K CA 1.486 57.180 56.287 -0.987 0.000 0.930 90 K CB -0.851 30.795 32.500 -1.423 0.000 0.716 90 K HN 0.376 nan 8.250 nan 0.000 0.444 91 G N 0.282 108.798 108.800 -0.473 0.000 2.462 91 G HA2 -0.252 3.698 3.960 -0.017 0.000 0.220 91 G HA3 -0.252 3.698 3.960 -0.017 0.000 0.220 91 G C 1.519 176.253 174.900 -0.277 0.000 1.121 91 G CA 0.819 45.720 45.100 -0.332 0.000 0.758 91 G HN 0.448 nan 8.290 nan 0.000 0.559 92 A N 0.487 123.158 122.820 -0.248 0.000 1.969 92 A HA 0.202 4.511 4.320 -0.017 0.000 0.218 92 A C 1.979 179.474 177.584 -0.147 0.000 1.169 92 A CA 1.660 53.516 52.037 -0.302 0.000 0.635 92 A CB -0.326 18.245 19.000 -0.714 0.000 0.810 92 A HN 0.848 nan 8.150 nan 0.000 0.445 93 F N -3.124 116.763 119.950 -0.105 0.000 2.834 93 F HA 0.494 5.010 4.527 -0.018 0.000 0.332 93 F C 0.179 175.991 175.800 0.020 0.000 1.056 93 F CA -1.185 56.818 58.000 0.006 0.000 1.178 93 F CB 0.154 39.259 39.000 0.175 0.000 1.037 93 F HN -0.170 nan 8.300 nan 0.000 0.580 94 I N 2.539 122.744 120.570 -0.608 0.000 2.710 94 I HA 0.001 4.160 4.170 -0.017 0.000 0.286 94 I C 1.199 177.238 176.117 -0.130 0.000 1.181 94 I CA 0.825 61.900 61.300 -0.374 0.000 1.430 94 I CB 0.470 38.178 38.000 -0.488 0.000 1.367 94 I HN 0.575 nan 8.210 nan 0.000 0.577 95 S N 2.660 118.333 115.700 -0.045 0.000 2.929 95 S HA -0.194 4.266 4.470 -0.017 0.000 0.271 95 S C 0.370 174.996 174.600 0.044 0.000 1.295 95 S CA 1.023 59.197 58.200 -0.044 0.000 1.277 95 S CB -1.011 62.134 63.200 -0.091 0.000 1.557 95 S HN 0.686 nan 8.310 nan 0.000 0.666 96 K N 1.347 121.826 120.400 0.131 0.000 2.110 96 K HA 0.338 4.647 4.320 -0.017 0.000 0.263 96 K C 0.124 176.933 176.600 0.349 0.000 0.975 96 K CA -0.774 55.662 56.287 0.248 0.000 0.895 96 K CB 0.589 33.194 32.500 0.175 0.000 1.060 96 K HN 0.260 nan 8.250 nan 0.000 0.448 97 H N 4.312 123.609 119.070 0.377 0.000 2.964 97 H HA 0.009 4.556 4.556 -0.015 0.000 0.328 97 H C -1.868 173.541 175.328 0.134 0.000 1.030 97 H CA -1.130 55.073 56.048 0.257 0.000 1.445 97 H CB 1.059 30.835 29.762 0.022 0.000 1.449 97 H HN 0.339 nan 8.280 nan 0.000 0.581 98 P HA 0.044 nan 4.420 nan 0.000 0.245 98 P C 0.758 178.010 177.300 -0.079 0.000 1.212 98 P CA 0.339 63.398 63.100 -0.068 0.000 0.774 98 P CB -0.108 31.408 31.700 -0.306 0.000 0.999 99 c N -0.819 117.922 118.600 0.236 0.000 2.791 99 c HA 0.201 4.761 4.570 -0.017 0.000 0.270 99 c C 1.246 175.377 174.090 0.068 0.000 1.257 99 c CA 0.253 56.642 56.329 0.101 0.000 1.699 99 c CB -0.991 41.602 42.510 0.138 0.000 1.904 99 c HN 0.199 nan 8.230 nan 0.000 0.603 100 D N 0.704 121.175 120.400 0.118 0.000 2.462 100 D HA 0.206 4.835 4.640 -0.017 0.000 0.221 100 D C 0.331 176.679 176.300 0.080 0.000 1.173 100 D CA 0.087 54.122 54.000 0.059 0.000 0.831 100 D CB 0.172 40.996 40.800 0.040 0.000 1.001 100 D HN 0.241 nan 8.370 nan 0.000 0.499 101 I N 1.652 122.281 120.570 0.097 0.000 2.696 101 I HA 0.113 4.272 4.170 -0.017 0.000 0.284 101 I C 1.324 177.509 176.117 0.113 0.000 1.129 101 I CA -0.004 61.365 61.300 0.115 0.000 1.410 101 I CB 0.373 38.477 38.000 0.174 0.000 1.399 101 I HN -0.095 nan 8.210 nan 0.000 0.579 102 T N 0.806 115.423 114.554 0.105 0.000 2.916 102 T HA 0.411 4.750 4.350 -0.017 0.000 0.292 102 T C 0.759 175.554 174.700 0.157 0.000 1.064 102 T CA -0.763 61.400 62.100 0.105 0.000 1.011 102 T CB 2.082 70.987 68.868 0.061 0.000 1.152 102 T HN 0.573 nan 8.240 nan 0.000 0.510 103 E N 0.511 120.794 120.200 0.139 0.000 2.118 103 E HA -0.191 4.148 4.350 -0.017 0.000 0.195 103 E C 1.637 178.313 176.600 0.127 0.000 0.992 103 E CA 1.569 58.060 56.400 0.152 0.000 0.804 103 E CB -0.090 29.657 29.700 0.078 0.000 0.741 103 E HN 0.755 nan 8.360 nan 0.000 0.458 104 E N 1.181 121.425 120.200 0.074 0.000 2.160 104 E HA -0.185 4.155 4.350 -0.017 0.000 0.195 104 E C 1.568 178.182 176.600 0.024 0.000 0.991 104 E CA 1.052 57.478 56.400 0.043 0.000 0.810 104 E CB -0.144 29.570 29.700 0.025 0.000 0.742 104 E HN 0.209 nan 8.360 nan 0.000 0.466 105 D N -0.418 119.986 120.400 0.008 0.000 2.178 105 D HA -0.150 4.479 4.640 -0.017 0.000 0.201 105 D C 1.034 177.220 176.300 -0.189 0.000 0.980 105 D CA 1.068 55.006 54.000 -0.104 0.000 0.842 105 D CB -0.085 40.620 40.800 -0.157 0.000 0.948 105 D HN 0.370 nan 8.370 nan 0.000 0.472 106 Y N -0.060 120.259 120.300 0.032 0.000 2.457 106 Y HA 0.043 4.582 4.550 -0.018 0.000 0.263 106 Y C 2.172 178.053 175.900 -0.032 0.000 1.164 106 Y CA -0.202 57.901 58.100 0.005 0.000 1.274 106 Y CB 0.424 38.886 38.460 0.004 0.000 1.097 106 Y HN -0.186 nan 8.280 nan 0.000 0.523 107 Q N 1.198 121.055 119.800 0.094 0.000 2.084 107 Q HA -0.115 4.214 4.340 -0.017 0.000 0.202 107 Q C -0.833 175.184 176.000 0.029 0.000 0.978 107 Q CA 1.802 57.634 55.803 0.048 0.000 0.844 107 Q CB -1.134 27.621 28.738 0.028 0.000 0.898 107 Q HN 0.238 nan 8.270 nan 0.000 0.426 108 P HA -0.128 nan 4.420 nan 0.000 0.218 108 P C 1.076 178.385 177.300 0.016 0.000 1.149 108 P CA 0.784 63.887 63.100 0.005 0.000 0.817 108 P CB -0.028 31.662 31.700 -0.017 0.000 0.785 109 L N -1.547 119.694 121.223 0.029 0.000 2.072 109 L HA -0.074 4.256 4.340 -0.017 0.000 0.205 109 L C 2.100 178.980 176.870 0.018 0.000 1.079 109 L CA 1.968 56.826 54.840 0.030 0.000 0.752 109 L CB -1.146 40.935 42.059 0.037 0.000 0.906 109 L HN -0.145 nan 8.230 nan 0.000 0.436 110 M N -0.343 119.266 119.600 0.016 0.000 2.149 110 M HA -0.241 4.229 4.480 -0.017 0.000 0.261 110 M C 2.264 178.568 176.300 0.007 0.000 1.064 110 M CA 1.643 56.936 55.300 -0.012 0.000 1.102 110 M CB -1.212 31.377 32.600 -0.019 0.000 1.369 110 M HN 0.357 nan 8.290 nan 0.000 0.408 111 K N 0.811 121.221 120.400 0.017 0.000 2.001 111 K HA -0.107 4.203 4.320 -0.017 0.000 0.208 111 K C 2.058 178.680 176.600 0.038 0.000 1.048 111 K CA 1.057 57.358 56.287 0.023 0.000 0.932 111 K CB -0.125 32.387 32.500 0.020 0.000 0.715 111 K HN 0.252 nan 8.250 nan 0.000 0.437 112 L N 0.200 121.446 121.223 0.039 0.000 2.043 112 L HA -0.166 4.163 4.340 -0.017 0.000 0.212 112 L C 2.315 179.221 176.870 0.060 0.000 1.075 112 L CA 1.585 56.458 54.840 0.055 0.000 0.752 112 L CB -0.631 41.457 42.059 0.048 0.000 0.891 112 L HN 0.457 nan 8.230 nan 0.000 0.432 113 G N -1.201 107.621 108.800 0.036 0.000 3.088 113 G HA2 -0.024 3.926 3.960 -0.017 0.000 0.212 113 G HA3 -0.024 3.926 3.960 -0.017 0.000 0.212 113 G C 0.523 175.441 174.900 0.030 0.000 1.173 113 G CA -0.165 44.946 45.100 0.018 0.000 0.779 113 G HN 0.220 nan 8.290 nan 0.000 0.540 114 T N 0.753 115.338 114.554 0.052 0.000 2.849 114 T HA 0.201 4.541 4.350 -0.017 0.000 0.289 114 T C -0.066 174.680 174.700 0.077 0.000 1.010 114 T CA 0.768 62.901 62.100 0.055 0.000 1.161 114 T CB 0.681 69.581 68.868 0.052 0.000 0.989 114 T HN 0.513 nan 8.240 nan 0.000 0.523 115 Q N 1.979 121.812 119.800 0.056 0.000 2.352 115 Q HA 0.381 4.711 4.340 -0.017 0.000 0.270 115 Q C -1.605 174.413 176.000 0.030 0.000 1.006 115 Q CA -0.786 55.054 55.803 0.061 0.000 0.880 115 Q CB 1.639 30.411 28.738 0.057 0.000 1.392 115 Q HN 0.645 nan 8.270 nan 0.000 0.401 116 T N 1.779 116.340 114.554 0.011 0.000 2.770 116 T HA 0.593 4.933 4.350 -0.017 0.000 0.283 116 T C -0.106 174.539 174.700 -0.092 0.000 0.988 116 T CA -0.600 61.482 62.100 -0.030 0.000 0.957 116 T CB 1.048 69.901 68.868 -0.024 0.000 0.930 116 T HN 0.527 nan 8.240 nan 0.000 0.443 117 V N 0.226 120.039 119.914 -0.168 0.000 2.864 117 V HA 0.779 4.889 4.120 -0.017 0.000 0.314 117 V C -2.930 172.993 176.094 -0.285 0.000 1.073 117 V CA -3.224 58.848 62.300 -0.380 0.000 0.956 117 V CB 1.240 32.633 31.823 -0.715 0.000 1.023 117 V HN 0.543 nan 8.190 nan 0.000 0.435 118 P HA 0.137 nan 4.420 nan 0.000 0.258 118 P C 1.003 178.245 177.300 -0.098 0.000 1.187 118 P CA 0.088 63.124 63.100 -0.107 0.000 0.767 118 P CB 0.116 31.804 31.700 -0.020 0.000 0.770 119 c N 1.298 119.846 118.600 -0.087 0.000 2.491 119 c HA -0.015 4.545 4.570 -0.017 0.000 0.277 119 c C 1.412 175.460 174.090 -0.069 0.000 1.455 119 c CA 0.148 56.413 56.329 -0.107 0.000 1.758 119 c CB -1.527 40.922 42.510 -0.102 0.000 1.745 119 c HN 0.552 nan 8.230 nan 0.000 0.558 120 N N -0.015 118.673 118.700 -0.019 0.000 2.268 120 N HA 0.037 4.767 4.740 -0.017 0.000 0.204 120 N C 0.451 176.008 175.510 0.079 0.000 1.124 120 N CA 0.134 53.195 53.050 0.018 0.000 0.838 120 N CB -0.285 38.219 38.487 0.027 0.000 0.994 120 N HN 0.459 nan 8.380 nan 0.000 0.489 121 K N 0.990 121.447 120.400 0.096 0.000 2.758 121 K HA 0.367 4.677 4.320 -0.017 0.000 0.208 121 K C -0.104 176.642 176.600 0.244 0.000 1.091 121 K CA -0.303 56.102 56.287 0.196 0.000 1.059 121 K CB 1.003 33.657 32.500 0.258 0.000 0.801 121 K HN 0.222 nan 8.250 nan 0.000 0.470 122 I N 1.899 122.557 120.570 0.146 0.000 2.365 122 I HA 0.165 4.324 4.170 -0.017 0.000 0.291 122 I C -0.316 175.906 176.117 0.175 0.000 1.004 122 I CA -1.047 60.333 61.300 0.133 0.000 1.311 122 I CB 1.031 38.956 38.000 -0.126 0.000 1.401 122 I HN -0.106 nan 8.210 nan 0.000 0.491 123 L N 8.388 129.766 121.223 0.258 0.000 2.280 123 L HA 0.507 4.837 4.340 -0.017 0.000 0.287 123 L C -0.592 176.433 176.870 0.258 0.000 1.023 123 L CA -0.087 54.858 54.840 0.176 0.000 0.819 123 L CB 0.923 43.085 42.059 0.172 0.000 1.212 123 L HN 0.412 nan 8.230 nan 0.000 0.420 124 L N 4.765 126.065 121.223 0.128 0.000 2.400 124 L HA 0.657 4.986 4.340 -0.017 0.000 0.264 124 L C -0.686 176.196 176.870 0.020 0.000 1.061 124 L CA -0.686 54.214 54.840 0.099 0.000 0.799 124 L CB 1.262 43.359 42.059 0.063 0.000 1.240 124 L HN 0.705 nan 8.230 nan 0.000 0.461 125 W N -0.452 120.758 121.300 -0.150 0.000 3.248 125 W HA 0.572 5.222 4.660 -0.016 0.000 0.311 125 W C -1.810 174.601 176.519 -0.179 0.000 1.258 125 W CA -0.848 56.384 57.345 -0.189 0.000 1.191 125 W CB 1.411 30.841 29.460 -0.049 0.000 1.389 125 W HN 0.401 nan 8.180 nan 0.000 0.561 126 S N 1.933 117.651 115.700 0.031 0.000 2.779 126 S HA 0.483 4.942 4.470 -0.017 0.000 0.293 126 S C -0.071 174.664 174.600 0.224 0.000 1.150 126 S CA -0.507 57.684 58.200 -0.016 0.000 1.057 126 S CB 0.489 63.659 63.200 -0.051 0.000 1.021 126 S HN 0.594 nan 8.310 nan 0.000 0.485 127 R N 1.835 122.545 120.500 0.350 0.000 3.416 127 R HA -0.175 4.155 4.340 -0.017 0.000 0.263 127 R C -0.210 176.227 176.300 0.228 0.000 1.053 127 R CA 1.094 57.366 56.100 0.286 0.000 0.705 127 R CB -1.986 28.383 30.300 0.115 0.000 1.124 127 R HN 0.643 nan 8.270 nan 0.000 0.444 128 I N -1.198 119.551 120.570 0.299 0.000 2.831 128 I HA 0.112 4.272 4.170 -0.017 0.000 0.326 128 I C 1.112 177.168 176.117 -0.102 0.000 1.449 128 I CA -0.406 60.952 61.300 0.097 0.000 0.809 128 I CB 0.213 38.277 38.000 0.108 0.000 2.112 128 I HN 0.180 nan 8.210 nan 0.000 0.584 129 K N 0.547 120.744 120.400 -0.339 0.000 2.097 129 K HA -0.151 4.159 4.320 -0.017 0.000 0.205 129 K C 1.023 177.336 176.600 -0.478 0.000 1.050 129 K CA 2.031 57.759 56.287 -0.931 0.000 0.938 129 K CB 0.221 32.208 32.500 -0.855 0.000 0.718 129 K HN 0.437 nan 8.250 nan 0.000 0.442 130 D N 0.729 120.984 120.400 -0.242 0.000 2.117 130 D HA -0.140 4.490 4.640 -0.017 0.000 0.198 130 D C 1.749 178.031 176.300 -0.029 0.000 0.982 130 D CA 0.767 54.691 54.000 -0.128 0.000 0.828 130 D CB 0.039 40.792 40.800 -0.078 0.000 0.967 130 D HN 0.163 nan 8.370 nan 0.000 0.464 131 L N 0.150 121.371 121.223 -0.003 0.000 2.179 131 L HA 0.006 4.336 4.340 -0.017 0.000 0.208 131 L C 2.111 179.054 176.870 0.123 0.000 1.096 131 L CA 0.691 55.580 54.840 0.082 0.000 0.779 131 L CB -0.172 41.954 42.059 0.112 0.000 0.922 131 L HN -0.019 nan 8.230 nan 0.000 0.443 132 A N -0.592 122.245 122.820 0.029 0.000 1.940 132 A HA -0.281 4.028 4.320 -0.017 0.000 0.219 132 A C 1.784 179.339 177.584 -0.047 0.000 1.176 132 A CA 1.926 53.956 52.037 -0.011 0.000 0.631 132 A CB -0.707 18.125 19.000 -0.280 0.000 0.814 132 A HN 0.560 nan 8.150 nan 0.000 0.446 133 H N -1.157 117.855 119.070 -0.096 0.000 2.465 133 H HA 0.088 4.633 4.556 -0.017 0.000 0.289 133 H C 2.200 177.533 175.328 0.009 0.000 1.022 133 H CA 1.251 57.273 56.048 -0.043 0.000 1.340 133 H CB -0.099 29.595 29.762 -0.113 0.000 1.437 133 H HN 0.594 nan 8.280 nan 0.000 0.539 134 Q N -0.408 119.468 119.800 0.127 0.000 2.096 134 Q HA -0.168 4.162 4.340 -0.017 0.000 0.204 134 Q C 1.711 177.757 176.000 0.077 0.000 0.982 134 Q CA 1.540 57.391 55.803 0.080 0.000 0.850 134 Q CB -0.181 28.599 28.738 0.071 0.000 0.901 134 Q HN 0.437 nan 8.270 nan 0.000 0.422 135 F N 1.072 121.016 119.950 -0.009 0.000 2.102 135 F HA -0.235 4.281 4.527 -0.017 0.000 0.298 135 F C 2.435 178.214 175.800 -0.035 0.000 1.105 135 F CA 1.810 59.804 58.000 -0.011 0.000 1.239 135 F CB -0.212 38.849 39.000 0.103 0.000 0.991 135 F HN 0.095 nan 8.300 nan 0.000 0.474 136 T N -2.508 112.036 114.554 -0.017 0.000 3.085 136 T HA -0.080 4.260 4.350 -0.017 0.000 0.263 136 T C 1.666 176.257 174.700 -0.182 0.000 1.127 136 T CA 0.467 62.474 62.100 -0.156 0.000 1.103 136 T CB -0.214 68.604 68.868 -0.083 0.000 0.921 136 T HN 0.237 nan 8.240 nan 0.000 0.510 137 Q N 0.842 120.573 119.800 -0.115 0.000 2.119 137 Q HA 0.050 4.380 4.340 -0.017 0.000 0.201 137 Q C 2.486 178.397 176.000 -0.148 0.000 0.972 137 Q CA 0.911 56.657 55.803 -0.095 0.000 0.847 137 Q CB -0.611 28.105 28.738 -0.037 0.000 0.903 137 Q HN 0.526 nan 8.270 nan 0.000 0.433 138 V N 0.353 120.139 119.914 -0.212 0.000 2.283 138 V HA -0.117 3.993 4.120 -0.017 0.000 0.239 138 V C 1.190 177.107 176.094 -0.295 0.000 1.035 138 V CA 0.878 63.035 62.300 -0.239 0.000 1.018 138 V CB -0.304 31.354 31.823 -0.275 0.000 0.658 138 V HN 0.250 nan 8.190 nan 0.000 0.459 139 Q N 1.155 120.667 119.800 -0.479 0.000 2.641 139 Q HA 0.083 4.413 4.340 -0.017 0.000 0.225 139 Q C 1.001 176.815 176.000 -0.310 0.000 1.309 139 Q CA 0.267 55.797 55.803 -0.454 0.000 0.935 139 Q CB -0.040 28.215 28.738 -0.806 0.000 1.557 139 Q HN 0.203 nan 8.270 nan 0.000 0.563 140 R N 1.808 122.182 120.500 -0.211 0.000 2.357 140 R HA -0.071 4.259 4.340 -0.017 0.000 0.202 140 R C 0.276 176.482 176.300 -0.156 0.000 1.047 140 R CA 0.427 56.412 56.100 -0.191 0.000 1.034 140 R CB 0.177 30.394 30.300 -0.138 0.000 0.875 140 R HN 0.577 nan 8.270 nan 0.000 0.473 141 D N -0.099 120.250 120.400 -0.085 0.000 2.178 141 D HA -0.032 4.598 4.640 -0.017 0.000 0.202 141 D C 0.404 176.792 176.300 0.145 0.000 0.974 141 D CA 1.031 55.058 54.000 0.044 0.000 0.841 141 D CB 0.318 41.145 40.800 0.046 0.000 0.953 141 D HN 0.018 nan 8.370 nan 0.000 0.478 142 M N -0.326 119.302 119.600 0.046 0.000 2.508 142 M HA 0.334 4.803 4.480 -0.017 0.000 0.327 142 M C -0.848 175.495 176.300 0.072 0.000 1.160 142 M CA -0.532 54.891 55.300 0.205 0.000 0.980 142 M CB 1.888 34.634 32.600 0.243 0.000 1.693 142 M HN -0.261 nan 8.290 nan 0.000 0.452 143 F N 0.352 120.424 119.950 0.202 0.000 2.520 143 F HA 0.506 5.022 4.527 -0.017 0.000 0.322 143 F C 0.797 176.802 175.800 0.341 0.000 1.103 143 F CA -0.518 57.636 58.000 0.256 0.000 0.926 143 F CB 2.148 41.330 39.000 0.303 0.000 1.154 143 F HN 0.589 nan 8.300 nan 0.000 0.453 144 T N -0.103 114.689 114.554 0.398 0.000 2.937 144 T HA 0.302 4.642 4.350 -0.017 0.000 0.283 144 T C 0.711 175.569 174.700 0.262 0.000 1.012 144 T CA -0.773 61.568 62.100 0.401 0.000 0.997 144 T CB 1.275 70.251 68.868 0.179 0.000 1.136 144 T HN 0.547 nan 8.240 nan 0.000 0.551 145 L N 0.599 121.760 121.223 -0.105 0.000 2.079 145 L HA 0.044 4.373 4.340 -0.017 0.000 0.210 145 L C 2.096 178.985 176.870 0.032 0.000 1.081 145 L CA 1.887 56.341 54.840 -0.643 0.000 0.752 145 L CB -1.284 40.420 42.059 -0.592 0.000 0.896 145 L HN 0.768 nan 8.230 nan 0.000 0.433 146 E N -0.298 120.095 120.200 0.322 0.000 2.472 146 E HA -0.115 4.225 4.350 -0.017 0.000 0.200 146 E C 1.346 178.227 176.600 0.469 0.000 1.046 146 E CA 0.834 57.509 56.400 0.459 0.000 0.871 146 E CB -0.261 29.792 29.700 0.587 0.000 0.806 146 E HN 0.557 nan 8.360 nan 0.000 0.533 147 D N 0.053 120.695 120.400 0.403 0.000 2.350 147 D HA -0.015 4.615 4.640 -0.017 0.000 0.213 147 D C 0.535 177.143 176.300 0.514 0.000 1.031 147 D CA 0.459 54.727 54.000 0.446 0.000 0.861 147 D CB 0.185 41.145 40.800 0.267 0.000 0.926 147 D HN 0.231 nan 8.370 nan 0.000 0.520 148 T N -1.244 113.526 114.554 0.359 0.000 2.874 148 T HA 0.172 4.512 4.350 -0.017 0.000 0.281 148 T C 1.372 175.986 174.700 -0.144 0.000 0.994 148 T CA -0.778 61.429 62.100 0.178 0.000 1.015 148 T CB 1.844 70.777 68.868 0.109 0.000 1.028 148 T HN -0.165 nan 8.240 nan 0.000 0.523 149 L N 1.488 122.383 121.223 -0.546 0.000 1.989 149 L HA 0.034 4.363 4.340 -0.017 0.000 0.211 149 L C 2.351 179.049 176.870 -0.287 0.000 1.071 149 L CA 1.616 55.849 54.840 -1.010 0.000 0.749 149 L CB -1.148 40.455 42.059 -0.760 0.000 0.890 149 L HN 0.812 nan 8.230 nan 0.000 0.431 150 L N -0.580 120.579 121.223 -0.105 0.000 2.083 150 L HA -0.137 4.193 4.340 -0.017 0.000 0.209 150 L C 2.496 179.483 176.870 0.196 0.000 1.083 150 L CA 1.327 56.199 54.840 0.053 0.000 0.752 150 L CB -1.421 40.640 42.059 0.004 0.000 0.899 150 L HN 0.530 nan 8.230 nan 0.000 0.433 151 G N -1.373 107.551 108.800 0.207 0.000 2.421 151 G HA2 -0.313 3.637 3.960 -0.017 0.000 0.217 151 G HA3 -0.313 3.637 3.960 -0.017 0.000 0.217 151 G C 1.470 176.656 174.900 0.477 0.000 1.143 151 G CA 0.326 45.693 45.100 0.446 0.000 0.784 151 G HN 0.318 nan 8.290 nan 0.000 0.541 152 Y N 1.180 121.602 120.300 0.203 0.000 2.181 152 Y HA -0.022 4.518 4.550 -0.017 0.000 0.288 152 Y C 2.546 178.544 175.900 0.162 0.000 1.146 152 Y CA 1.175 59.397 58.100 0.203 0.000 1.164 152 Y CB -0.184 38.384 38.460 0.181 0.000 0.982 152 Y HN 0.086 nan 8.280 nan 0.000 0.515 153 L N -0.505 120.902 121.223 0.307 0.000 2.042 153 L HA -0.269 4.060 4.340 -0.017 0.000 0.210 153 L C 2.558 179.477 176.870 0.081 0.000 1.076 153 L CA 1.571 56.514 54.840 0.171 0.000 0.749 153 L CB -0.841 41.327 42.059 0.182 0.000 0.893 153 L HN 0.383 nan 8.230 nan 0.000 0.432 154 A N -1.671 121.243 122.820 0.157 0.000 2.147 154 A HA -0.055 4.255 4.320 -0.017 0.000 0.211 154 A C 0.674 178.569 177.584 0.518 0.000 1.160 154 A CA -0.148 51.995 52.037 0.176 0.000 0.781 154 A CB -0.241 18.593 19.000 -0.276 0.000 0.842 154 A HN 0.283 nan 8.150 nan 0.000 0.475 155 D N 1.419 122.118 120.400 0.497 0.000 2.520 155 D HA 0.081 4.711 4.640 -0.017 0.000 0.243 155 D C -0.132 176.337 176.300 0.281 0.000 1.160 155 D CA 1.074 55.339 54.000 0.441 0.000 0.877 155 D CB 0.011 40.931 40.800 0.199 0.000 1.150 155 D HN 0.277 nan 8.370 nan 0.000 0.494 156 D N 1.400 121.968 120.400 0.279 0.000 3.077 156 D HA -0.198 4.432 4.640 -0.017 0.000 0.212 156 D C -0.122 176.321 176.300 0.238 0.000 1.125 156 D CA 0.605 54.711 54.000 0.177 0.000 0.970 156 D CB -1.181 39.667 40.800 0.079 0.000 1.110 156 D HN 0.403 nan 8.370 nan 0.000 0.419 157 L N -0.166 121.290 121.223 0.388 0.000 2.358 157 L HA 0.572 4.902 4.340 -0.017 0.000 0.268 157 L C 0.764 177.890 176.870 0.427 0.000 1.032 157 L CA -0.266 54.838 54.840 0.442 0.000 0.805 157 L CB 1.937 44.361 42.059 0.607 0.000 1.253 157 L HN -0.217 nan 8.230 nan 0.000 0.452 158 T N 0.176 114.884 114.554 0.256 0.000 2.893 158 T HA 0.636 4.976 4.350 -0.017 0.000 0.293 158 T C -1.572 172.993 174.700 -0.226 0.000 1.027 158 T CA -0.427 61.636 62.100 -0.061 0.000 0.988 158 T CB 1.550 70.365 68.868 -0.088 0.000 1.043 158 T HN 0.627 nan 8.240 nan 0.000 0.461 159 W N 1.132 122.071 121.300 -0.601 0.000 3.248 159 W HA 0.673 5.324 4.660 -0.015 0.000 0.311 159 W C -1.464 174.612 176.519 -0.738 0.000 1.258 159 W CA -1.314 55.456 57.345 -0.958 0.000 1.191 159 W CB 0.102 28.477 29.460 -1.808 0.000 1.389 159 W HN 1.010 nan 8.180 nan 0.000 0.561 160 c N 1.077 119.370 118.600 -0.511 0.000 3.275 160 c HA 0.953 5.513 4.570 -0.017 0.000 0.345 160 c C 0.353 174.476 174.090 0.054 0.000 1.257 160 c CA -0.010 56.128 56.329 -0.319 0.000 1.203 160 c CB 1.257 43.570 42.510 -0.328 0.000 1.492 160 c HN 1.623 nan 8.230 nan 0.000 0.484 161 G N 0.231 109.197 108.800 0.276 0.000 2.890 161 G HA2 0.821 4.771 3.960 -0.017 0.000 0.189 161 G HA3 0.821 4.771 3.960 -0.017 0.000 0.189 161 G C -1.151 173.854 174.900 0.175 0.000 1.342 161 G CA -0.519 44.752 45.100 0.285 0.000 1.026 161 G HN 0.978 nan 8.290 nan 0.000 0.579 162 E N -1.129 119.162 120.200 0.151 0.000 2.308 162 E HA 0.242 4.582 4.350 -0.017 0.000 0.275 162 E C -1.628 175.061 176.600 0.150 0.000 0.890 162 E CA -0.802 55.684 56.400 0.144 0.000 0.754 162 E CB 2.709 32.468 29.700 0.099 0.000 1.207 162 E HN 0.258 nan 8.360 nan 0.000 0.426 163 F N 3.693 123.660 119.950 0.028 0.000 2.569 163 F HA -0.043 4.477 4.527 -0.011 0.000 0.395 163 F C 1.035 176.867 175.800 0.053 0.000 1.028 163 F CA 0.783 58.822 58.000 0.064 0.000 1.158 163 F CB -0.157 38.911 39.000 0.114 0.000 1.023 163 F HN 0.658 nan 8.300 nan 0.000 0.547 164 D N 2.857 122.867 120.400 -0.650 0.000 2.978 164 D HA -0.237 4.393 4.640 -0.017 0.000 0.205 164 D C 0.030 176.153 176.300 -0.295 0.000 1.093 164 D CA 1.559 55.158 54.000 -0.668 0.000 1.006 164 D CB -1.173 38.957 40.800 -1.116 0.000 1.116 164 D HN 0.593 nan 8.370 nan 0.000 0.419 165 T N -1.073 113.381 114.554 -0.168 0.000 2.925 165 T HA 0.476 4.816 4.350 -0.017 0.000 0.285 165 T C 1.211 175.879 174.700 -0.053 0.000 1.021 165 T CA 0.199 62.251 62.100 -0.080 0.000 1.042 165 T CB 1.380 70.231 68.868 -0.029 0.000 1.037 165 T HN 0.067 nan 8.240 nan 0.000 0.481 166 S N 2.208 117.886 115.700 -0.037 0.000 2.631 166 S HA 0.223 4.683 4.470 -0.017 0.000 0.217 166 S C 0.434 175.040 174.600 0.009 0.000 0.958 166 S CA -0.192 57.990 58.200 -0.030 0.000 0.920 166 S CB -0.233 62.948 63.200 -0.031 0.000 0.776 166 S HN 0.516 nan 8.310 nan 0.000 0.517 167 K N 1.227 121.647 120.400 0.033 0.000 2.144 167 K HA 0.441 4.751 4.320 -0.017 0.000 0.270 167 K C -0.233 176.415 176.600 0.080 0.000 1.005 167 K CA -0.479 55.852 56.287 0.074 0.000 0.932 167 K CB 1.007 33.555 32.500 0.079 0.000 1.021 167 K HN 0.250 nan 8.250 nan 0.000 0.462 168 I N 2.036 122.655 120.570 0.082 0.000 2.581 168 I HA -0.001 4.158 4.170 -0.017 0.000 0.288 168 I C 0.436 176.460 176.117 -0.155 0.000 1.047 168 I CA -0.467 60.813 61.300 -0.033 0.000 1.374 168 I CB 0.747 38.644 38.000 -0.172 0.000 1.423 168 I HN 0.527 nan 8.210 nan 0.000 0.549 169 N N 5.165 123.768 118.700 -0.163 0.000 2.527 169 N HA 0.142 4.872 4.740 -0.017 0.000 0.236 169 N C -0.134 175.299 175.510 -0.129 0.000 0.999 169 N CA -0.095 52.926 53.050 -0.049 0.000 0.935 169 N CB 0.394 38.922 38.487 0.068 0.000 1.132 169 N HN 0.368 nan 8.380 nan 0.000 0.511 170 Y N 1.180 121.529 120.300 0.081 0.000 2.490 170 Y HA 0.126 4.666 4.550 -0.016 0.000 0.281 170 Y C 1.982 177.916 175.900 0.056 0.000 1.174 170 Y CA 0.229 58.368 58.100 0.065 0.000 1.295 170 Y CB 0.555 39.056 38.460 0.068 0.000 1.062 170 Y HN 0.524 nan 8.280 nan 0.000 0.522 171 Q N -0.155 119.746 119.800 0.169 0.000 2.200 171 Q HA 0.068 4.398 4.340 -0.017 0.000 0.197 171 Q C 0.400 176.467 176.000 0.111 0.000 0.953 171 Q CA 1.047 56.925 55.803 0.125 0.000 0.851 171 Q CB 0.482 29.278 28.738 0.095 0.000 0.938 171 Q HN 0.364 nan 8.270 nan 0.000 0.488 172 S N -1.540 114.240 115.700 0.133 0.000 2.552 172 S HA 0.569 5.029 4.470 -0.017 0.000 0.272 172 S C -1.060 173.678 174.600 0.229 0.000 1.150 172 S CA -1.037 57.265 58.200 0.170 0.000 0.849 172 S CB 1.694 65.010 63.200 0.194 0.000 1.113 172 S HN 0.193 nan 8.310 nan 0.000 0.458 173 c N 1.420 120.084 118.600 0.106 0.000 3.090 173 c HA 0.767 5.327 4.570 -0.017 0.000 0.305 173 c C -2.784 171.142 174.090 -0.272 0.000 1.292 173 c CA -1.297 54.921 56.329 -0.184 0.000 1.482 173 c CB 1.840 44.194 42.510 -0.259 0.000 1.897 173 c HN 0.776 nan 8.230 nan 0.000 0.469 174 P HA 0.099 nan 4.420 nan 0.000 0.268 174 P C -0.921 176.270 177.300 -0.181 0.000 1.204 174 P CA 0.407 63.213 63.100 -0.491 0.000 0.768 174 P CB 0.436 31.686 31.700 -0.750 0.000 0.842 175 D N 2.362 122.742 120.400 -0.034 0.000 2.210 175 D HA 0.012 4.642 4.640 -0.017 0.000 0.249 175 D C 0.609 176.955 176.300 0.078 0.000 1.078 175 D CA -0.516 53.509 54.000 0.042 0.000 0.875 175 D CB 0.708 41.551 40.800 0.072 0.000 1.175 175 D HN 0.390 nan 8.370 nan 0.000 0.440 176 W N 5.615 126.874 121.300 -0.068 0.000 2.363 176 W HA -0.133 4.524 4.660 -0.005 0.000 0.296 176 W C 2.332 178.828 176.519 -0.037 0.000 1.212 176 W CA 1.260 58.568 57.345 -0.061 0.000 1.260 176 W CB 0.128 29.556 29.460 -0.053 0.000 1.131 176 W HN 0.546 nan 8.180 nan 0.000 0.530 177 R N 0.601 121.084 120.500 -0.028 0.000 2.080 177 R HA -0.034 4.296 4.340 -0.017 0.000 0.222 177 R C 2.120 178.301 176.300 -0.199 0.000 1.107 177 R CA 1.442 57.343 56.100 -0.331 0.000 0.980 177 R CB -0.364 29.924 30.300 -0.019 0.000 0.879 177 R HN 0.032 nan 8.270 nan 0.000 0.439 178 K N -0.213 120.153 120.400 -0.058 0.000 2.243 178 K HA 0.003 4.313 4.320 -0.017 0.000 0.201 178 K C 0.692 177.287 176.600 -0.009 0.000 1.051 178 K CA 0.990 57.264 56.287 -0.023 0.000 0.970 178 K CB 0.309 32.826 32.500 0.029 0.000 0.755 178 K HN 0.321 nan 8.250 nan 0.000 0.465 179 D N -0.365 120.028 120.400 -0.012 0.000 3.161 179 D HA 0.049 4.679 4.640 -0.017 0.000 0.287 179 D C 0.865 177.137 176.300 -0.046 0.000 1.343 179 D CA 0.728 54.755 54.000 0.046 0.000 1.070 179 D CB 0.583 41.449 40.800 0.109 0.000 1.188 179 D HN 0.238 nan 8.370 nan 0.000 0.409 180 c N -0.493 118.029 118.600 -0.130 0.000 3.249 180 c HA 0.437 4.997 4.570 -0.017 0.000 0.358 180 c C 1.178 175.165 174.090 -0.172 0.000 1.187 180 c CA -0.364 55.869 56.329 -0.161 0.000 1.170 180 c CB 0.897 43.354 42.510 -0.089 0.000 1.478 180 c HN 0.260 nan 8.230 nan 0.000 0.508 181 S N 0.215 115.807 115.700 -0.181 0.000 2.478 181 S HA 0.043 4.503 4.470 -0.017 0.000 0.222 181 S C 0.470 175.141 174.600 0.119 0.000 1.008 181 S CA 0.551 58.741 58.200 -0.017 0.000 0.928 181 S CB -0.409 62.735 63.200 -0.093 0.000 0.781 181 S HN 0.812 nan 8.310 nan 0.000 0.518 182 N N 4.088 122.808 118.700 0.034 0.000 3.052 182 N HA 0.183 4.913 4.740 -0.017 0.000 0.302 182 N C -0.564 174.965 175.510 0.032 0.000 1.332 182 N CA -0.077 53.006 53.050 0.055 0.000 1.129 182 N CB -0.179 38.334 38.487 0.043 0.000 1.436 182 N HN 0.705 nan 8.380 nan 0.000 0.536 183 N N -0.873 117.831 118.700 0.008 0.000 2.476 183 N HA 0.337 5.067 4.740 -0.017 0.000 0.276 183 N C -2.231 173.256 175.510 -0.039 0.000 1.204 183 N CA -1.371 51.630 53.050 -0.082 0.000 0.974 183 N CB 1.471 39.840 38.487 -0.197 0.000 1.204 183 N HN -0.238 nan 8.380 nan 0.000 0.543 184 P HA -0.139 nan 4.420 nan 0.000 0.216 184 P C 1.612 178.832 177.300 -0.133 0.000 1.153 184 P CA 1.022 64.121 63.100 -0.002 0.000 0.858 184 P CB 0.249 31.794 31.700 -0.258 0.000 0.789 185 V N -0.649 118.895 119.914 -0.616 0.000 2.283 185 V HA -0.183 3.927 4.120 -0.017 0.000 0.243 185 V C 2.341 178.404 176.094 -0.053 0.000 1.039 185 V CA 2.287 64.176 62.300 -0.685 0.000 1.016 185 V CB -1.401 29.947 31.823 -0.791 0.000 0.650 185 V HN 0.129 nan 8.190 nan 0.000 0.449 186 S N 0.137 115.842 115.700 0.008 0.000 2.368 186 S HA -0.172 4.288 4.470 -0.017 0.000 0.225 186 S C 2.006 176.681 174.600 0.125 0.000 1.030 186 S CA 1.546 59.814 58.200 0.114 0.000 0.999 186 S CB -0.299 62.987 63.200 0.144 0.000 0.844 186 S HN 0.365 nan 8.310 nan 0.000 0.459 187 V N 1.321 121.307 119.914 0.121 0.000 2.427 187 V HA -0.126 3.983 4.120 -0.017 0.000 0.248 187 V C 1.839 177.927 176.094 -0.011 0.000 1.051 187 V CA 1.624 64.002 62.300 0.131 0.000 1.048 187 V CB -0.743 31.228 31.823 0.246 0.000 0.666 187 V HN 0.518 nan 8.190 nan 0.000 0.456 188 F N -0.110 119.649 119.950 -0.318 0.000 2.102 188 F HA -0.189 4.327 4.527 -0.018 0.000 0.298 188 F C 2.026 177.545 175.800 -0.468 0.000 1.105 188 F CA 1.688 59.207 58.000 -0.802 0.000 1.239 188 F CB -0.374 38.168 39.000 -0.763 0.000 0.991 188 F HN 0.150 nan 8.300 nan 0.000 0.474 189 W N 1.145 122.419 121.300 -0.043 0.000 2.402 189 W HA -0.105 4.543 4.660 -0.019 0.000 0.286 189 W C 2.623 179.021 176.519 -0.201 0.000 1.221 189 W CA 1.237 58.510 57.345 -0.119 0.000 1.257 189 W CB -0.310 29.167 29.460 0.028 0.000 1.120 189 W HN -0.004 nan 8.180 nan 0.000 0.551 190 K N -0.016 120.415 120.400 0.051 0.000 2.025 190 K HA -0.148 4.161 4.320 -0.017 0.000 0.207 190 K C 1.799 178.362 176.600 -0.062 0.000 1.049 190 K CA 2.056 58.348 56.287 0.009 0.000 0.933 190 K CB -0.475 32.043 32.500 0.029 0.000 0.714 190 K HN -0.063 nan 8.250 nan 0.000 0.438 191 T N 1.138 115.600 114.554 -0.155 0.000 2.746 191 T HA -0.117 4.223 4.350 -0.017 0.000 0.267 191 T C 1.874 176.442 174.700 -0.220 0.000 1.039 191 T CA 1.677 63.674 62.100 -0.173 0.000 1.142 191 T CB -0.246 68.490 68.868 -0.220 0.000 0.866 191 T HN 0.307 nan 8.240 nan 0.000 0.444 192 V N -0.090 119.589 119.914 -0.392 0.000 2.591 192 V HA -0.012 4.097 4.120 -0.017 0.000 0.249 192 V C 2.384 178.435 176.094 -0.072 0.000 1.053 192 V CA 1.404 63.513 62.300 -0.318 0.000 1.068 192 V CB -1.038 30.440 31.823 -0.574 0.000 0.689 192 V HN 0.289 nan 8.190 nan 0.000 0.462 193 S N 0.426 116.120 115.700 -0.011 0.000 2.382 193 S HA -0.154 4.306 4.470 -0.017 0.000 0.228 193 S C 2.058 176.721 174.600 0.107 0.000 1.027 193 S CA 1.970 60.224 58.200 0.090 0.000 0.991 193 S CB -0.480 62.762 63.200 0.071 0.000 0.823 193 S HN 0.715 nan 8.310 nan 0.000 0.469 194 R N 1.166 121.691 120.500 0.041 0.000 2.070 194 R HA -0.033 4.297 4.340 -0.017 0.000 0.233 194 R C 2.382 178.713 176.300 0.050 0.000 1.137 194 R CA 1.395 57.516 56.100 0.035 0.000 0.945 194 R CB -0.130 30.175 30.300 0.007 0.000 0.845 194 R HN 0.218 nan 8.270 nan 0.000 0.430 195 R N -0.812 119.713 120.500 0.043 0.000 2.120 195 R HA -0.130 4.200 4.340 -0.017 0.000 0.234 195 R C 2.080 178.454 176.300 0.122 0.000 1.123 195 R CA 1.595 57.727 56.100 0.054 0.000 0.975 195 R CB -0.367 29.950 30.300 0.027 0.000 0.866 195 R HN 0.226 nan 8.270 nan 0.000 0.446 196 F N 0.884 120.828 119.950 -0.010 0.000 2.084 196 F HA -0.072 4.444 4.527 -0.017 0.000 0.296 196 F C 2.224 178.034 175.800 0.018 0.000 1.111 196 F CA 1.323 59.332 58.000 0.016 0.000 1.224 196 F CB -0.524 38.505 39.000 0.049 0.000 0.991 196 F HN -0.009 nan 8.300 nan 0.000 0.471 197 A N -0.165 122.739 122.820 0.140 0.000 1.933 197 A HA -0.212 4.098 4.320 -0.017 0.000 0.218 197 A C 2.108 179.667 177.584 -0.042 0.000 1.175 197 A CA 1.897 53.940 52.037 0.010 0.000 0.628 197 A CB -0.887 18.141 19.000 0.047 0.000 0.814 197 A HN 0.545 nan 8.150 nan 0.000 0.444 198 E N -0.597 119.597 120.200 -0.011 0.000 2.204 198 E HA -0.034 4.306 4.350 -0.017 0.000 0.194 198 E C 1.950 178.520 176.600 -0.049 0.000 0.989 198 E CA 0.741 57.126 56.400 -0.024 0.000 0.824 198 E CB -0.164 29.532 29.700 -0.006 0.000 0.756 198 E HN 0.630 nan 8.360 nan 0.000 0.477 199 A N 0.956 123.732 122.820 -0.073 0.000 2.218 199 A HA 0.328 4.637 4.320 -0.017 0.000 0.209 199 A C 1.127 178.625 177.584 -0.144 0.000 1.168 199 A CA 0.267 52.248 52.037 -0.094 0.000 0.804 199 A CB 0.087 19.038 19.000 -0.081 0.000 0.834 199 A HN 0.197 nan 8.150 nan 0.000 0.482 200 A N -0.371 122.340 122.820 -0.182 0.000 2.407 200 A HA 0.483 4.793 4.320 -0.017 0.000 0.248 200 A C 0.435 177.952 177.584 -0.112 0.000 1.082 200 A CA 0.343 52.267 52.037 -0.189 0.000 0.785 200 A CB -0.446 18.428 19.000 -0.210 0.000 1.020 200 A HN 1.430 nan 8.150 nan 0.000 0.489 201 c N 0.473 119.017 118.600 -0.094 0.000 3.291 201 c HA 0.859 5.419 4.570 -0.017 0.000 0.316 201 c C 0.053 174.112 174.090 -0.052 0.000 1.391 201 c CA 0.101 56.392 56.329 -0.063 0.000 1.394 201 c CB 1.088 43.567 42.510 -0.051 0.000 1.744 201 c HN 1.196 nan 8.230 nan 0.000 0.461 202 D N -0.122 120.253 120.400 -0.042 0.000 4.230 202 D HA -0.206 4.423 4.640 -0.017 0.000 0.136 202 D C -0.341 175.924 176.300 -0.058 0.000 0.802 202 D CA 2.009 55.988 54.000 -0.035 0.000 1.112 202 D CB -1.181 39.611 40.800 -0.014 0.000 0.557 202 D HN 1.164 nan 8.370 nan 0.000 0.557 203 V N 1.268 121.144 119.914 -0.062 0.000 2.370 203 V HA 0.536 4.646 4.120 -0.017 0.000 0.279 203 V C 0.309 176.288 176.094 -0.190 0.000 1.029 203 V CA -0.665 61.544 62.300 -0.152 0.000 0.870 203 V CB 1.431 33.157 31.823 -0.161 0.000 0.984 203 V HN 0.334 nan 8.190 nan 0.000 0.451 204 V N 4.905 124.677 119.914 -0.238 0.000 2.435 204 V HA 0.442 4.552 4.120 -0.017 0.000 0.290 204 V C -0.398 175.484 176.094 -0.353 0.000 1.030 204 V CA -0.641 61.549 62.300 -0.184 0.000 0.881 204 V CB 1.488 33.251 31.823 -0.101 0.000 0.983 204 V HN 0.911 nan 8.190 nan 0.000 0.445 205 H N 1.994 120.926 119.070 -0.231 0.000 2.479 205 H HA 0.709 5.255 4.556 -0.017 0.000 0.335 205 H C -0.495 174.564 175.328 -0.449 0.000 1.142 205 H CA -0.440 55.315 56.048 -0.488 0.000 1.234 205 H CB 1.988 31.264 29.762 -0.809 0.000 1.503 205 H HN 0.460 nan 8.280 nan 0.000 0.510 206 V N 4.383 124.049 119.914 -0.415 0.000 2.531 206 V HA 0.316 4.426 4.120 -0.017 0.000 0.301 206 V C -0.701 175.160 176.094 -0.389 0.000 1.034 206 V CA -0.789 61.275 62.300 -0.393 0.000 0.865 206 V CB 1.360 32.890 31.823 -0.489 0.000 0.995 206 V HN 0.798 nan 8.190 nan 0.000 0.424 207 M N 7.295 126.749 119.600 -0.243 0.000 2.188 207 M HA 0.607 5.076 4.480 -0.017 0.000 0.357 207 M C -1.691 174.590 176.300 -0.032 0.000 1.204 207 M CA -0.161 55.098 55.300 -0.067 0.000 1.095 207 M CB 0.845 33.470 32.600 0.041 0.000 1.604 207 M HN 0.646 nan 8.290 nan 0.000 0.464 208 L N 2.908 124.131 121.223 0.001 0.000 2.371 208 L HA 0.444 4.774 4.340 -0.017 0.000 0.262 208 L C -0.837 176.054 176.870 0.035 0.000 1.006 208 L CA -1.071 53.779 54.840 0.018 0.000 0.818 208 L CB 2.134 44.204 42.059 0.017 0.000 1.354 208 L HN 0.561 nan 8.230 nan 0.000 0.415 209 D N 1.035 121.461 120.400 0.043 0.000 2.336 209 D HA 0.156 4.786 4.640 -0.017 0.000 0.249 209 D C 0.993 177.287 176.300 -0.011 0.000 1.213 209 D CA 0.095 54.109 54.000 0.024 0.000 0.870 209 D CB 1.955 42.778 40.800 0.037 0.000 1.076 209 D HN 0.681 nan 8.370 nan 0.000 0.483 210 G N 2.114 110.878 108.800 -0.059 0.000 2.559 210 G HA2 -0.179 3.771 3.960 -0.017 0.000 0.216 210 G HA3 -0.179 3.771 3.960 -0.017 0.000 0.216 210 G C 1.216 176.048 174.900 -0.113 0.000 1.126 210 G CA 0.793 45.806 45.100 -0.146 0.000 0.778 210 G HN 0.506 nan 8.290 nan 0.000 0.543 211 S N -0.384 115.284 115.700 -0.054 0.000 2.556 211 S HA 0.305 4.765 4.470 -0.017 0.000 0.216 211 S C 0.982 175.576 174.600 -0.010 0.000 0.970 211 S CA -0.618 57.566 58.200 -0.028 0.000 0.912 211 S CB 0.326 63.522 63.200 -0.006 0.000 0.790 211 S HN 0.112 nan 8.310 nan 0.000 0.504 212 R N 1.541 122.038 120.500 -0.005 0.000 2.694 212 R HA 0.238 4.568 4.340 -0.017 0.000 0.268 212 R C 1.321 177.623 176.300 0.003 0.000 1.061 212 R CA 0.161 56.264 56.100 0.005 0.000 1.133 212 R CB 0.378 30.686 30.300 0.013 0.000 1.020 212 R HN 0.311 nan 8.270 nan 0.000 0.475 213 S N 1.304 117.007 115.700 0.005 0.000 2.356 213 S HA -0.099 4.361 4.470 -0.017 0.000 0.223 213 S C 0.243 174.847 174.600 0.007 0.000 1.032 213 S CA 1.442 59.645 58.200 0.005 0.000 1.005 213 S CB 0.216 63.419 63.200 0.004 0.000 0.867 213 S HN 0.367 nan 8.310 nan 0.000 0.449 214 K N 1.211 121.611 120.400 0.001 0.000 2.419 214 K HA 0.389 4.699 4.320 -0.017 0.000 0.244 214 K C 0.461 177.074 176.600 0.022 0.000 1.045 214 K CA -0.158 56.128 56.287 -0.002 0.000 1.004 214 K CB 0.883 33.356 32.500 -0.045 0.000 1.376 214 K HN 0.248 nan 8.250 nan 0.000 0.460 215 I N 1.611 122.216 120.570 0.059 0.000 2.226 215 I HA -0.174 3.986 4.170 -0.017 0.000 0.245 215 I C 0.705 176.926 176.117 0.173 0.000 1.100 215 I CA 1.129 62.480 61.300 0.085 0.000 1.374 215 I CB 0.047 38.092 38.000 0.074 0.000 1.057 215 I HN 0.394 nan 8.210 nan 0.000 0.413 216 F N 2.106 122.084 119.950 0.046 0.000 2.402 216 F HA 0.384 4.901 4.527 -0.016 0.000 0.355 216 F C -0.514 175.324 175.800 0.062 0.000 1.123 216 F CA -1.391 56.658 58.000 0.083 0.000 1.021 216 F CB 0.619 39.675 39.000 0.093 0.000 1.160 216 F HN -0.172 nan 8.300 nan 0.000 0.451 217 D N 6.043 126.104 120.400 -0.565 0.000 2.412 217 D HA 0.144 4.774 4.640 -0.017 0.000 0.224 217 D C 1.035 176.766 176.300 -0.948 0.000 1.093 217 D CA -0.167 53.487 54.000 -0.577 0.000 0.850 217 D CB 1.445 42.094 40.800 -0.252 0.000 1.046 217 D HN 0.790 nan 8.370 nan 0.000 0.507 218 K N 2.435 122.238 120.400 -0.994 0.000 2.207 218 K HA -0.201 4.109 4.320 -0.017 0.000 0.208 218 K C 0.410 176.837 176.600 -0.288 0.000 1.046 218 K CA 1.550 57.484 56.287 -0.589 0.000 0.929 218 K CB 0.293 32.662 32.500 -0.218 0.000 0.720 218 K HN 0.440 nan 8.250 nan 0.000 0.463 219 D N 0.055 120.310 120.400 -0.241 0.000 2.349 219 D HA -0.011 4.619 4.640 -0.017 0.000 0.214 219 D C 0.248 176.453 176.300 -0.158 0.000 1.063 219 D CA 0.211 54.132 54.000 -0.131 0.000 0.847 219 D CB 0.340 41.102 40.800 -0.064 0.000 0.933 219 D HN 0.241 nan 8.370 nan 0.000 0.513 220 S N -0.330 115.258 115.700 -0.187 0.000 2.576 220 S HA 0.021 4.481 4.470 -0.017 0.000 0.272 220 S C 1.534 176.049 174.600 -0.141 0.000 1.352 220 S CA -0.153 57.950 58.200 -0.162 0.000 1.021 220 S CB 1.356 64.505 63.200 -0.085 0.000 0.887 220 S HN -0.055 nan 8.310 nan 0.000 0.542 221 T N 1.437 115.887 114.554 -0.173 0.000 2.778 221 T HA -0.128 4.212 4.350 -0.017 0.000 0.269 221 T C 1.129 175.783 174.700 -0.076 0.000 1.050 221 T CA 1.825 63.841 62.100 -0.140 0.000 1.137 221 T CB -0.631 68.126 68.868 -0.185 0.000 0.860 221 T HN 0.655 nan 8.240 nan 0.000 0.468 222 F N 2.038 121.884 119.950 -0.172 0.000 2.102 222 F HA 0.075 4.592 4.527 -0.017 0.000 0.298 222 F C 2.346 178.169 175.800 0.038 0.000 1.105 222 F CA 1.306 59.248 58.000 -0.097 0.000 1.239 222 F CB -0.905 38.034 39.000 -0.102 0.000 0.991 222 F HN 0.137 nan 8.300 nan 0.000 0.474 223 G N -1.197 107.496 108.800 -0.178 0.000 2.403 223 G HA2 -0.168 3.782 3.960 -0.017 0.000 0.216 223 G HA3 -0.168 3.782 3.960 -0.017 0.000 0.216 223 G C 1.497 176.386 174.900 -0.019 0.000 1.154 223 G CA 0.883 45.910 45.100 -0.122 0.000 0.784 223 G HN 0.512 nan 8.290 nan 0.000 0.538 224 S N -1.195 114.492 115.700 -0.023 0.000 2.539 224 S HA 0.396 4.856 4.470 -0.017 0.000 0.221 224 S C 1.156 175.777 174.600 0.034 0.000 0.987 224 S CA 0.395 58.619 58.200 0.040 0.000 0.929 224 S CB 0.942 64.124 63.200 -0.030 0.000 0.832 224 S HN 0.048 nan 8.310 nan 0.000 0.492 225 V N 0.215 120.134 119.914 0.008 0.000 3.193 225 V HA 0.267 4.377 4.120 -0.017 0.000 0.237 225 V C 1.947 178.039 176.094 -0.005 0.000 1.447 225 V CA 0.442 62.745 62.300 0.005 0.000 1.227 225 V CB 0.393 32.210 31.823 -0.010 0.000 1.040 225 V HN 0.303 nan 8.190 nan 0.000 0.458 226 E N -0.015 120.141 120.200 -0.074 0.000 2.099 226 E HA -0.033 4.307 4.350 -0.017 0.000 0.191 226 E C 2.109 178.607 176.600 -0.170 0.000 0.962 226 E CA 0.996 57.353 56.400 -0.071 0.000 0.826 226 E CB 0.208 29.917 29.700 0.016 0.000 0.788 226 E HN 0.255 nan 8.360 nan 0.000 0.461 227 V N 1.781 121.446 119.914 -0.415 0.000 2.407 227 V HA -0.223 3.887 4.120 -0.017 0.000 0.248 227 V C 1.774 177.645 176.094 -0.372 0.000 1.055 227 V CA 1.699 63.707 62.300 -0.486 0.000 1.049 227 V CB -0.421 30.954 31.823 -0.746 0.000 0.662 227 V HN 0.376 nan 8.190 nan 0.000 0.455 228 H N -0.479 118.503 119.070 -0.148 0.000 2.556 228 H HA 0.094 4.640 4.556 -0.016 0.000 0.268 228 H C 1.201 176.489 175.328 -0.067 0.000 0.996 228 H CA 0.647 56.641 56.048 -0.092 0.000 1.157 228 H CB 0.102 29.820 29.762 -0.073 0.000 1.355 228 H HN 0.478 nan 8.280 nan 0.000 0.597 229 N N 0.533 119.236 118.700 0.004 0.000 2.184 229 N HA 0.080 4.810 4.740 -0.017 0.000 0.206 229 N C 0.017 175.512 175.510 -0.024 0.000 1.151 229 N CA -0.017 53.033 53.050 -0.000 0.000 0.878 229 N CB 1.256 39.749 38.487 0.010 0.000 1.014 229 N HN 0.205 nan 8.380 nan 0.000 0.512 230 L N 2.305 123.499 121.223 -0.049 0.000 2.456 230 L HA 0.095 4.425 4.340 -0.017 0.000 0.277 230 L C 0.282 177.125 176.870 -0.046 0.000 1.124 230 L CA -0.024 54.784 54.840 -0.052 0.000 0.880 230 L CB 0.369 42.389 42.059 -0.064 0.000 1.192 230 L HN -0.202 nan 8.230 nan 0.000 0.463 231 Q N 6.037 125.813 119.800 -0.039 0.000 2.295 231 Q HA 0.177 4.507 4.340 -0.017 0.000 0.259 231 Q C -1.475 174.506 176.000 -0.032 0.000 0.976 231 Q CA -2.186 53.598 55.803 -0.031 0.000 0.923 231 Q CB 1.166 29.887 28.738 -0.028 0.000 1.185 231 Q HN 0.348 nan 8.270 nan 0.000 0.410 232 P HA -0.165 nan 4.420 nan 0.000 0.219 232 P C 0.189 177.475 177.300 -0.023 0.000 1.146 232 P CA 1.134 64.218 63.100 -0.026 0.000 0.808 232 P CB 0.568 32.255 31.700 -0.022 0.000 0.779 233 E N 0.396 120.584 120.200 -0.021 0.000 2.204 233 E HA -0.137 4.202 4.350 -0.017 0.000 0.195 233 E C 1.809 178.396 176.600 -0.022 0.000 0.990 233 E CA 1.303 57.691 56.400 -0.019 0.000 0.821 233 E CB -0.458 29.232 29.700 -0.017 0.000 0.750 233 E HN 0.418 nan 8.360 nan 0.000 0.477 234 K N -0.409 119.974 120.400 -0.028 0.000 2.329 234 K HA 0.210 4.520 4.320 -0.017 0.000 0.198 234 K C 0.007 176.585 176.600 -0.038 0.000 1.085 234 K CA 0.071 56.338 56.287 -0.033 0.000 0.961 234 K CB 0.966 33.443 32.500 -0.039 0.000 0.971 234 K HN -0.128 nan 8.250 nan 0.000 0.502 235 V N 3.663 123.553 119.914 -0.041 0.000 2.432 235 V HA 0.039 4.149 4.120 -0.017 0.000 0.275 235 V C 0.904 176.974 176.094 -0.040 0.000 1.043 235 V CA -0.139 62.133 62.300 -0.047 0.000 0.925 235 V CB 1.284 33.076 31.823 -0.052 0.000 0.985 235 V HN 0.341 nan 8.190 nan 0.000 0.466 236 Q N 2.770 122.544 119.800 -0.043 0.000 2.378 236 Q HA 0.248 4.578 4.340 -0.017 0.000 0.229 236 Q C 0.117 176.092 176.000 -0.042 0.000 0.882 236 Q CA 0.154 55.935 55.803 -0.036 0.000 0.936 236 Q CB 0.950 29.671 28.738 -0.028 0.000 1.092 236 Q HN 0.623 nan 8.270 nan 0.000 0.535 237 T N 1.217 115.731 114.554 -0.066 0.000 2.933 237 T HA 0.531 4.870 4.350 -0.017 0.000 0.305 237 T C -1.858 172.766 174.700 -0.126 0.000 1.092 237 T CA -0.666 61.380 62.100 -0.090 0.000 1.008 237 T CB 2.179 70.977 68.868 -0.116 0.000 1.102 237 T HN 0.208 nan 8.240 nan 0.000 0.469 238 L N 2.574 123.733 121.223 -0.107 0.000 2.325 238 L HA 0.668 4.997 4.340 -0.017 0.000 0.281 238 L C -0.383 176.315 176.870 -0.287 0.000 1.004 238 L CA -0.353 54.411 54.840 -0.128 0.000 0.823 238 L CB 1.341 43.432 42.059 0.053 0.000 1.236 238 L HN 0.740 nan 8.230 nan 0.000 0.415 239 E N 4.353 124.312 120.200 -0.402 0.000 2.145 239 E HA 0.721 5.061 4.350 -0.017 0.000 0.270 239 E C -1.259 175.103 176.600 -0.397 0.000 0.906 239 E CA -0.803 55.332 56.400 -0.441 0.000 0.761 239 E CB 1.555 31.052 29.700 -0.339 0.000 1.116 239 E HN 0.796 nan 8.360 nan 0.000 0.408 240 A N 4.905 127.519 122.820 -0.345 0.000 2.290 240 A HA 0.433 4.743 4.320 -0.017 0.000 0.310 240 A C -1.345 176.253 177.584 0.023 0.000 1.202 240 A CA -0.642 51.288 52.037 -0.179 0.000 0.837 240 A CB 0.410 19.405 19.000 -0.009 0.000 1.139 240 A HN 0.600 nan 8.150 nan 0.000 0.509 241 W N 2.826 124.050 121.300 -0.127 0.000 2.294 241 W HA 0.472 5.122 4.660 -0.017 0.000 0.314 241 W C -0.807 175.615 176.519 -0.161 0.000 1.044 241 W CA -1.143 56.091 57.345 -0.185 0.000 1.284 241 W CB 1.030 30.329 29.460 -0.269 0.000 1.231 241 W HN 0.341 nan 8.180 nan 0.000 0.419 242 V N 6.460 126.408 119.914 0.058 0.000 2.353 242 V HA 0.176 4.286 4.120 -0.017 0.000 0.264 242 V C 0.555 176.633 176.094 -0.026 0.000 1.049 242 V CA -0.738 61.563 62.300 0.003 0.000 0.896 242 V CB 0.302 32.118 31.823 -0.012 0.000 1.025 242 V HN 0.167 nan 8.190 nan 0.000 0.475 243 I N 4.620 125.179 120.570 -0.019 0.000 2.452 243 I HA 0.214 4.373 4.170 -0.017 0.000 0.287 243 I C 0.547 176.668 176.117 0.008 0.000 1.079 243 I CA 0.030 61.325 61.300 -0.008 0.000 1.387 243 I CB -0.132 37.875 38.000 0.013 0.000 1.404 243 I HN 0.581 nan 8.210 nan 0.000 0.522 244 H N 3.409 122.432 119.070 -0.078 0.000 2.562 244 H HA 0.436 4.982 4.556 -0.017 0.000 0.352 244 H C 0.788 176.129 175.328 0.022 0.000 1.125 244 H CA 0.058 56.099 56.048 -0.012 0.000 1.379 244 H CB 0.969 30.753 29.762 0.036 0.000 1.464 244 H HN 0.754 nan 8.280 nan 0.000 0.563 245 G N 1.160 110.023 108.800 0.104 0.000 2.325 245 G HA2 0.420 4.369 3.960 -0.017 0.000 0.298 245 G HA3 0.420 4.369 3.960 -0.017 0.000 0.298 245 G C 0.975 175.938 174.900 0.105 0.000 1.134 245 G CA -0.099 45.051 45.100 0.084 0.000 0.876 245 G HN 0.864 nan 8.290 nan 0.000 0.452 246 G N 3.274 112.128 108.800 0.089 0.000 2.896 246 G HA2 -0.440 3.509 3.960 -0.017 0.000 0.412 246 G HA3 -0.440 3.509 3.960 -0.017 0.000 0.412 246 G C 1.828 176.781 174.900 0.088 0.000 0.986 246 G CA 1.398 46.545 45.100 0.079 0.000 0.812 246 G HN 0.789 nan 8.290 nan 0.000 0.907 247 R N 1.711 122.252 120.500 0.068 0.000 2.222 247 R HA -0.195 4.135 4.340 -0.017 0.000 0.235 247 R C 1.712 178.067 176.300 0.091 0.000 1.112 247 R CA 2.043 58.181 56.100 0.063 0.000 0.897 247 R CB -1.685 28.645 30.300 0.049 0.000 0.882 247 R HN 0.905 nan 8.270 nan 0.000 0.429 248 E N 2.891 123.160 120.200 0.115 0.000 2.481 248 E HA -0.056 4.284 4.350 -0.017 0.000 0.240 248 E C -0.400 176.378 176.600 0.296 0.000 1.193 248 E CA 0.661 57.157 56.400 0.160 0.000 0.955 248 E CB -0.020 29.764 29.700 0.139 0.000 1.006 248 E HN 0.403 nan 8.360 nan 0.000 0.483 249 D N 2.049 122.557 120.400 0.181 0.000 2.620 249 D HA -0.040 4.590 4.640 -0.017 0.000 0.260 249 D C 0.512 176.775 176.300 -0.062 0.000 1.367 249 D CA 0.006 54.072 54.000 0.111 0.000 0.805 249 D CB -0.299 40.464 40.800 -0.063 0.000 1.096 249 D HN 0.334 nan 8.370 nan 0.000 0.488 250 S N -0.999 114.738 115.700 0.060 0.000 2.548 250 S HA 0.254 4.714 4.470 -0.017 0.000 0.215 250 S C 0.946 175.590 174.600 0.073 0.000 0.976 250 S CA -0.388 57.819 58.200 0.012 0.000 0.908 250 S CB 0.455 63.670 63.200 0.026 0.000 0.781 250 S HN 0.063 nan 8.310 nan 0.000 0.519 251 R N 0.915 121.539 120.500 0.206 0.000 2.854 251 R HA 0.454 4.783 4.340 -0.017 0.000 0.271 251 R C -1.733 174.783 176.300 0.361 0.000 0.996 251 R CA -0.671 55.564 56.100 0.226 0.000 0.961 251 R CB 1.054 31.459 30.300 0.175 0.000 1.182 251 R HN 0.105 nan 8.270 nan 0.000 0.479 252 D N 2.689 123.236 120.400 0.246 0.000 2.428 252 D HA 0.108 4.737 4.640 -0.017 0.000 0.221 252 D C 0.653 177.052 176.300 0.165 0.000 1.123 252 D CA -0.168 53.975 54.000 0.239 0.000 0.869 252 D CB 0.839 41.739 40.800 0.166 0.000 1.032 252 D HN 0.440 nan 8.370 nan 0.000 0.506 253 L N 2.508 123.823 121.223 0.153 0.000 2.478 253 L HA -0.019 4.311 4.340 -0.017 0.000 0.223 253 L C 1.954 178.865 176.870 0.070 0.000 1.140 253 L CA 0.067 54.945 54.840 0.062 0.000 0.842 253 L CB -0.118 41.910 42.059 -0.052 0.000 0.953 253 L HN 0.496 nan 8.230 nan 0.000 0.452 254 c N -0.063 118.589 118.600 0.087 0.000 2.460 254 c HA -0.105 4.455 4.570 -0.017 0.000 0.291 254 c C 2.372 176.523 174.090 0.101 0.000 1.493 254 c CA 0.432 56.825 56.329 0.107 0.000 1.748 254 c CB -1.051 41.521 42.510 0.104 0.000 1.656 254 c HN 0.522 nan 8.230 nan 0.000 0.576 255 Q N 0.146 119.996 119.800 0.083 0.000 2.350 255 Q HA 0.166 4.496 4.340 -0.017 0.000 0.225 255 Q C 0.390 176.424 176.000 0.057 0.000 0.878 255 Q CA 0.149 55.993 55.803 0.068 0.000 0.935 255 Q CB -0.204 28.575 28.738 0.069 0.000 1.099 255 Q HN 0.656 nan 8.270 nan 0.000 0.527 256 D N 0.720 121.154 120.400 0.057 0.000 2.563 256 D HA -0.101 4.528 4.640 -0.017 0.000 0.229 256 D C -1.332 174.998 176.300 0.050 0.000 1.159 256 D CA -0.532 53.498 54.000 0.050 0.000 0.869 256 D CB 1.024 41.855 40.800 0.051 0.000 1.203 256 D HN 0.017 nan 8.370 nan 0.000 0.478 257 P HA -0.220 nan 4.420 nan 0.000 0.215 257 P C 1.178 178.514 177.300 0.060 0.000 1.153 257 P CA 1.937 65.062 63.100 0.043 0.000 0.853 257 P CB -0.343 31.380 31.700 0.039 0.000 0.788 258 T N -3.216 111.393 114.554 0.093 0.000 2.951 258 T HA -0.053 4.287 4.350 -0.017 0.000 0.268 258 T C 1.883 176.690 174.700 0.179 0.000 1.073 258 T CA 0.586 62.794 62.100 0.180 0.000 1.134 258 T CB -0.795 68.198 68.868 0.208 0.000 0.884 258 T HN -0.149 nan 8.240 nan 0.000 0.479 259 I N 1.391 122.014 120.570 0.089 0.000 2.286 259 I HA 0.023 4.182 4.170 -0.017 0.000 0.245 259 I C 2.447 178.490 176.117 -0.124 0.000 1.104 259 I CA 0.993 62.297 61.300 0.007 0.000 1.397 259 I CB -0.826 37.227 38.000 0.088 0.000 1.072 259 I HN 0.224 nan 8.210 nan 0.000 0.417 260 K N 0.598 120.966 120.400 -0.054 0.000 2.147 260 K HA -0.184 4.125 4.320 -0.017 0.000 0.205 260 K C 1.886 178.405 176.600 -0.136 0.000 1.049 260 K CA 0.878 57.112 56.287 -0.088 0.000 0.936 260 K CB -0.257 32.229 32.500 -0.024 0.000 0.722 260 K HN 0.469 nan 8.250 nan 0.000 0.446 261 E N 0.847 121.002 120.200 -0.076 0.000 2.028 261 E HA -0.180 4.160 4.350 -0.017 0.000 0.191 261 E C 2.021 178.483 176.600 -0.230 0.000 0.988 261 E CA 0.668 57.036 56.400 -0.053 0.000 0.799 261 E CB -0.027 29.744 29.700 0.118 0.000 0.755 261 E HN 0.046 nan 8.360 nan 0.000 0.447 262 L N 2.115 123.062 121.223 -0.460 0.000 2.013 262 L HA -0.246 4.083 4.340 -0.017 0.000 0.212 262 L C 2.347 178.703 176.870 -0.856 0.000 1.073 262 L CA 2.435 56.722 54.840 -0.923 0.000 0.753 262 L CB -0.772 40.647 42.059 -1.066 0.000 0.890 262 L HN 0.273 nan 8.230 nan 0.000 0.432 263 E N -1.410 118.214 120.200 -0.960 0.000 2.097 263 E HA -0.275 4.064 4.350 -0.017 0.000 0.196 263 E C 2.224 178.534 176.600 -0.482 0.000 1.000 263 E CA 1.498 57.279 56.400 -1.031 0.000 0.804 263 E CB -0.210 29.094 29.700 -0.660 0.000 0.740 263 E HN 0.593 nan 8.360 nan 0.000 0.454 264 S N 0.016 115.525 115.700 -0.318 0.000 2.355 264 S HA -0.105 4.355 4.470 -0.017 0.000 0.222 264 S C 2.036 176.533 174.600 -0.170 0.000 1.031 264 S CA 1.091 59.183 58.200 -0.180 0.000 0.993 264 S CB -0.316 62.815 63.200 -0.115 0.000 0.859 264 S HN 0.370 nan 8.310 nan 0.000 0.453 265 I N 1.737 122.181 120.570 -0.209 0.000 2.248 265 I HA -0.214 3.946 4.170 -0.017 0.000 0.248 265 I C 2.248 178.239 176.117 -0.211 0.000 1.107 265 I CA 1.587 62.772 61.300 -0.192 0.000 1.373 265 I CB -0.520 37.339 38.000 -0.236 0.000 1.055 265 I HN 0.483 nan 8.210 nan 0.000 0.418 266 I N -2.276 118.141 120.570 -0.255 0.000 2.703 266 I HA -0.015 4.145 4.170 -0.017 0.000 0.259 266 I C 2.320 178.382 176.117 -0.091 0.000 1.151 266 I CA 1.082 62.281 61.300 -0.167 0.000 1.470 266 I CB -0.644 37.286 38.000 -0.117 0.000 1.112 266 I HN -0.118 nan 8.210 nan 0.000 0.437 267 S N 1.367 117.012 115.700 -0.093 0.000 2.383 267 S HA -0.132 4.328 4.470 -0.017 0.000 0.229 267 S C 1.866 176.439 174.600 -0.046 0.000 1.030 267 S CA 1.500 59.671 58.200 -0.048 0.000 1.002 267 S CB -0.433 62.741 63.200 -0.044 0.000 0.829 267 S HN 0.518 nan 8.310 nan 0.000 0.467 268 K N 0.755 121.118 120.400 -0.060 0.000 2.362 268 K HA 0.049 4.358 4.320 -0.017 0.000 0.200 268 K C 1.789 178.368 176.600 -0.035 0.000 1.046 268 K CA 0.609 56.872 56.287 -0.040 0.000 0.952 268 K CB -0.059 32.420 32.500 -0.035 0.000 0.753 268 K HN 0.235 nan 8.250 nan 0.000 0.466 269 R N 0.803 121.273 120.500 -0.049 0.000 2.310 269 R HA 0.085 4.415 4.340 -0.017 0.000 0.202 269 R C -0.211 176.071 176.300 -0.031 0.000 0.933 269 R CA 0.039 56.114 56.100 -0.042 0.000 1.054 269 R CB -0.012 30.248 30.300 -0.067 0.000 0.985 269 R HN 0.243 nan 8.270 nan 0.000 0.489 270 N N 0.695 119.379 118.700 -0.026 0.000 2.783 270 N HA -0.179 4.551 4.740 -0.017 0.000 0.247 270 N C -0.875 174.625 175.510 -0.017 0.000 1.089 270 N CA 0.899 53.939 53.050 -0.018 0.000 0.690 270 N CB -1.185 37.293 38.487 -0.015 0.000 0.991 270 N HN 0.272 nan 8.380 nan 0.000 0.552 271 I N 1.122 121.683 120.570 -0.015 0.000 2.509 271 I HA 0.142 4.302 4.170 -0.017 0.000 0.293 271 I C 0.639 176.766 176.117 0.017 0.000 1.020 271 I CA -0.673 60.622 61.300 -0.008 0.000 1.088 271 I CB 1.894 39.885 38.000 -0.017 0.000 1.267 271 I HN -0.088 nan 8.210 nan 0.000 0.430 272 Q N 4.195 124.003 119.800 0.013 0.000 2.361 272 Q HA 0.203 4.533 4.340 -0.017 0.000 0.276 272 Q C -1.102 174.943 176.000 0.076 0.000 1.022 272 Q CA 0.324 56.145 55.803 0.031 0.000 0.898 272 Q CB 0.971 29.707 28.738 -0.004 0.000 1.246 272 Q HN 0.388 nan 8.270 nan 0.000 0.410 273 F N 1.071 120.988 119.950 -0.055 0.000 2.469 273 F HA 0.479 4.996 4.527 -0.016 0.000 0.332 273 F C -0.455 175.319 175.800 -0.043 0.000 1.103 273 F CA -0.396 57.567 58.000 -0.062 0.000 0.979 273 F CB 1.830 40.787 39.000 -0.072 0.000 1.137 273 F HN 0.434 nan 8.300 nan 0.000 0.463 274 S N 4.719 119.800 115.700 -1.032 0.000 2.569 274 S HA 0.754 5.214 4.470 -0.017 0.000 0.280 274 S C -1.747 172.315 174.600 -0.898 0.000 1.111 274 S CA -0.500 57.314 58.200 -0.643 0.000 0.887 274 S CB 1.358 64.357 63.200 -0.336 0.000 1.095 274 S HN 0.904 nan 8.310 nan 0.000 0.476 275 c N 4.656 123.015 118.600 -0.403 0.000 2.701 275 c HA 0.722 5.282 4.570 -0.017 0.000 0.336 275 c C -1.657 172.403 174.090 -0.049 0.000 1.123 275 c CA -0.648 55.554 56.329 -0.211 0.000 1.326 275 c CB 0.866 43.342 42.510 -0.057 0.000 1.833 275 c HN 0.882 nan 8.230 nan 0.000 0.473 276 K N 4.296 124.709 120.400 0.022 0.000 2.259 276 K HA 0.431 4.740 4.320 -0.017 0.000 0.252 276 K C -0.716 175.834 176.600 -0.083 0.000 0.936 276 K CA -0.536 55.734 56.287 -0.027 0.000 0.810 276 K CB 1.660 34.126 32.500 -0.058 0.000 1.143 276 K HN 0.697 nan 8.250 nan 0.000 0.427 277 N N 2.128 120.716 118.700 -0.186 0.000 2.514 277 N HA 0.266 4.996 4.740 -0.017 0.000 0.277 277 N C -0.342 174.844 175.510 -0.539 0.000 1.126 277 N CA -0.061 52.758 53.050 -0.385 0.000 0.978 277 N CB 1.049 39.074 38.487 -0.770 0.000 1.106 277 N HN 0.398 nan 8.380 nan 0.000 0.461 278 I N 3.584 123.883 120.570 -0.451 0.000 2.460 278 I HA 0.118 4.278 4.170 -0.017 0.000 0.277 278 I C 0.259 176.183 176.117 -0.323 0.000 1.057 278 I CA -0.460 60.574 61.300 -0.444 0.000 1.179 278 I CB 0.323 37.994 38.000 -0.548 0.000 1.329 278 I HN 0.499 nan 8.210 nan 0.000 0.478 279 Y N 3.403 123.559 120.300 -0.239 0.000 2.220 279 Y HA 0.076 4.616 4.550 -0.017 0.000 0.291 279 Y C 1.336 177.175 175.900 -0.101 0.000 1.129 279 Y CA 0.778 58.689 58.100 -0.315 0.000 1.161 279 Y CB 0.079 38.326 38.460 -0.355 0.000 0.997 279 Y HN 0.289 nan 8.280 nan 0.000 0.522 280 R N 1.427 121.981 120.500 0.091 0.000 2.471 280 R HA 0.206 4.536 4.340 -0.017 0.000 0.292 280 R C -2.165 174.199 176.300 0.107 0.000 1.192 280 R CA -1.968 54.185 56.100 0.089 0.000 1.257 280 R CB 0.122 30.467 30.300 0.075 0.000 1.130 280 R HN 0.177 nan 8.270 nan 0.000 0.558 281 P HA -0.161 nan 4.420 nan 0.000 0.217 281 P C 0.619 178.039 177.300 0.200 0.000 1.151 281 P CA 1.115 64.320 63.100 0.175 0.000 0.828 281 P CB 0.324 32.102 31.700 0.129 0.000 0.788 282 D N 1.070 121.543 120.400 0.123 0.000 2.092 282 D HA -0.220 4.409 4.640 -0.017 0.000 0.193 282 D C 1.945 178.291 176.300 0.077 0.000 0.994 282 D CA 1.457 55.508 54.000 0.086 0.000 0.828 282 D CB -0.971 39.864 40.800 0.059 0.000 0.963 282 D HN 0.180 nan 8.370 nan 0.000 0.450 283 K N -0.586 119.865 120.400 0.084 0.000 2.057 283 K HA -0.126 4.184 4.320 -0.017 0.000 0.206 283 K C 2.206 178.858 176.600 0.086 0.000 1.050 283 K CA 0.782 57.109 56.287 0.066 0.000 0.935 283 K CB -0.389 32.147 32.500 0.060 0.000 0.715 283 K HN 0.097 nan 8.250 nan 0.000 0.439 284 F N 2.011 121.951 119.950 -0.017 0.000 2.043 284 F HA -0.314 4.202 4.527 -0.017 0.000 0.297 284 F C 1.844 177.647 175.800 0.004 0.000 1.118 284 F CA 1.595 59.575 58.000 -0.034 0.000 1.202 284 F CB -0.657 38.299 39.000 -0.073 0.000 0.965 284 F HN -0.001 nan 8.300 nan 0.000 0.482 285 L N 0.124 121.209 121.223 -0.230 0.000 2.079 285 L HA -0.257 4.073 4.340 -0.017 0.000 0.210 285 L C 2.443 179.190 176.870 -0.205 0.000 1.081 285 L CA 2.183 56.847 54.840 -0.294 0.000 0.752 285 L CB -0.675 41.344 42.059 -0.068 0.000 0.896 285 L HN 0.387 nan 8.230 nan 0.000 0.433 286 Q N -0.957 118.778 119.800 -0.109 0.000 2.297 286 Q HA -0.140 4.189 4.340 -0.017 0.000 0.204 286 Q C 2.149 178.093 176.000 -0.094 0.000 0.962 286 Q CA 1.557 57.310 55.803 -0.083 0.000 0.879 286 Q CB -0.422 28.291 28.738 -0.040 0.000 0.947 286 Q HN 0.510 nan 8.270 nan 0.000 0.462 287 c N -1.170 117.367 118.600 -0.105 0.000 2.446 287 c HA 0.054 4.614 4.570 -0.017 0.000 0.279 287 c C 2.398 176.411 174.090 -0.129 0.000 1.366 287 c CA 0.514 56.790 56.329 -0.088 0.000 1.763 287 c CB -0.689 41.797 42.510 -0.041 0.000 1.929 287 c HN 0.372 nan 8.230 nan 0.000 0.509 288 V N 1.019 120.796 119.914 -0.228 0.000 2.453 288 V HA -0.170 3.940 4.120 -0.017 0.000 0.247 288 V C 2.286 178.267 176.094 -0.188 0.000 1.048 288 V CA 1.757 63.915 62.300 -0.238 0.000 1.049 288 V CB -0.484 31.122 31.823 -0.363 0.000 0.672 288 V HN 0.588 nan 8.190 nan 0.000 0.457 289 K N 0.156 120.458 120.400 -0.163 0.000 2.076 289 K HA 0.050 4.360 4.320 -0.017 0.000 0.204 289 K C 0.932 177.476 176.600 -0.093 0.000 1.051 289 K CA 0.856 57.067 56.287 -0.126 0.000 0.949 289 K CB 0.000 32.437 32.500 -0.106 0.000 0.726 289 K HN 0.373 nan 8.250 nan 0.000 0.443 290 N N 1.950 120.602 118.700 -0.080 0.000 2.914 290 N HA 0.172 4.902 4.740 -0.017 0.000 0.304 290 N C -2.781 172.699 175.510 -0.050 0.000 1.727 290 N CA -1.116 51.900 53.050 -0.057 0.000 0.986 290 N CB 1.245 39.705 38.487 -0.046 0.000 1.297 290 N HN 0.059 nan 8.380 nan 0.000 0.490 291 P HA -0.018 nan 4.420 nan 0.000 0.268 291 P C 0.534 177.818 177.300 -0.028 0.000 1.204 291 P CA 0.872 63.948 63.100 -0.039 0.000 0.768 291 P CB 0.756 32.433 31.700 -0.038 0.000 0.842 292 E N 0.172 120.361 120.200 -0.020 0.000 4.304 292 E HA -0.195 4.145 4.350 -0.017 0.000 0.400 292 E C -0.913 175.677 176.600 -0.015 0.000 0.572 292 E CA 0.286 56.677 56.400 -0.015 0.000 1.465 292 E CB -2.403 27.288 29.700 -0.015 0.000 1.881 292 E HN 0.413 nan 8.360 nan 0.000 0.353 293 D N 2.196 122.584 120.400 -0.019 0.000 2.520 293 D HA 0.088 4.718 4.640 -0.017 0.000 0.243 293 D C 0.283 176.576 176.300 -0.011 0.000 1.160 293 D CA 1.208 55.199 54.000 -0.016 0.000 0.877 293 D CB 0.729 41.518 40.800 -0.019 0.000 1.150 293 D HN 0.358 nan 8.370 nan 0.000 0.494 294 S N 1.719 117.413 115.700 -0.009 0.000 4.175 294 S HA 0.199 4.659 4.470 -0.017 0.000 0.193 294 S C -0.018 174.579 174.600 -0.005 0.000 1.373 294 S CA -0.581 57.615 58.200 -0.006 0.000 0.908 294 S CB -0.108 63.088 63.200 -0.006 0.000 1.547 294 S HN 0.320 nan 8.310 nan 0.000 0.440 295 S N -0.738 114.959 115.700 -0.004 0.000 2.968 295 S HA 0.307 4.767 4.470 -0.017 0.000 0.243 295 S C 0.067 174.669 174.600 0.003 0.000 0.799 295 S CA -0.657 57.543 58.200 -0.001 0.000 1.101 295 S CB -1.084 62.115 63.200 -0.001 0.000 1.313 295 S HN 0.674 nan 8.310 nan 0.000 0.521 296 c N 0.000 118.602 118.600 0.003 0.000 2.653 296 c HA 0.000 4.560 4.570 -0.017 0.000 0.325 296 c CA 0.000 56.334 56.329 0.008 0.000 1.963 296 c CB 0.000 42.513 42.510 0.005 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568