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 3fci_1_A DATA FIRST_RESID 82 DATA SEQUENCE MEFFGESWKK HLSGEFGKPY FIKLMGFVAE ERKHYTVYPP PHQVFTWTQM DATA SEQUENCE CDIKDVKVVI LGQDPYHGPN QAHGLCFSVQ RPVPPPPSLE NIYKELSTDI DATA SEQUENCE EDFVHPGHGD LSGWAKQGVL LLNAVLTVRA HQANSHKERG WEQFTDAVVS DATA SEQUENCE WLNQNSNGLV FLLWGSYAQK KGSAIDRKRH HVLQTAHPSP LSVYRGFFGC DATA SEQUENCE RHFSKTNELL QKSGKKPIDW KEL 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 82 M HA 0.000 nan 4.480 nan 0.000 0.227 82 M C 0.000 176.362 176.300 0.104 0.000 1.140 82 M CA 0.000 55.349 55.300 0.081 0.000 0.988 82 M CB 0.000 32.660 32.600 0.101 0.000 1.302 83 E N 0.713 120.981 120.200 0.113 0.000 2.221 83 E HA 0.502 4.855 4.350 0.005 0.000 0.268 83 E C -0.582 176.146 176.600 0.212 0.000 0.933 83 E CA -0.626 55.868 56.400 0.156 0.000 0.809 83 E CB 1.518 31.297 29.700 0.132 0.000 1.190 83 E HN 0.611 nan 8.360 nan 0.000 0.406 84 F N 2.666 122.680 119.950 0.107 0.000 2.234 84 F HA 0.208 4.737 4.527 0.004 0.000 0.299 84 F C 0.020 175.926 175.800 0.177 0.000 1.087 84 F CA 0.974 59.070 58.000 0.159 0.000 1.340 84 F CB 0.214 39.306 39.000 0.153 0.000 1.031 84 F HN 0.367 nan 8.300 nan 0.000 0.500 85 F N -0.123 119.786 119.950 -0.068 0.000 2.630 85 F HA 0.464 4.993 4.527 0.004 0.000 0.325 85 F C 0.283 176.012 175.800 -0.118 0.000 1.184 85 F CA -1.093 56.748 58.000 -0.265 0.000 1.011 85 F CB 0.658 39.458 39.000 -0.333 0.000 1.268 85 F HN -0.095 nan 8.300 nan 0.000 0.480 86 G N 4.050 112.803 108.800 -0.078 0.000 2.353 86 G HA2 0.006 3.969 3.960 0.005 0.000 0.239 86 G HA3 0.006 3.969 3.960 0.005 0.000 0.239 86 G C 0.707 175.786 174.900 0.298 0.000 1.295 86 G CA 0.200 45.351 45.100 0.085 0.000 0.884 86 G HN 0.964 nan 8.290 nan 0.000 0.537 87 E N 1.187 121.515 120.200 0.212 0.000 2.085 87 E HA -0.225 4.128 4.350 0.005 0.000 0.194 87 E C 2.510 179.193 176.600 0.138 0.000 0.994 87 E CA 1.767 58.264 56.400 0.161 0.000 0.801 87 E CB -0.097 29.660 29.700 0.095 0.000 0.743 87 E HN 0.590 nan 8.360 nan 0.000 0.453 88 S N -0.657 115.132 115.700 0.148 0.000 2.402 88 S HA -0.138 4.335 4.470 0.005 0.000 0.229 88 S C 1.639 176.217 174.600 -0.036 0.000 1.021 88 S CA 0.803 59.011 58.200 0.013 0.000 0.974 88 S CB -0.730 62.449 63.200 -0.035 0.000 0.800 88 S HN 0.471 nan 8.310 nan 0.000 0.484 89 W N 2.064 123.385 121.300 0.037 0.000 2.409 89 W HA 0.302 4.965 4.660 0.006 0.000 0.299 89 W C 2.650 179.275 176.519 0.176 0.000 1.203 89 W CA 0.445 57.841 57.345 0.085 0.000 1.298 89 W CB -0.292 29.206 29.460 0.064 0.000 1.127 89 W HN 0.222 nan 8.180 nan 0.000 0.528 90 K N 1.375 122.046 120.400 0.451 0.000 2.057 90 K HA -0.255 4.068 4.320 0.005 0.000 0.207 90 K C 2.082 178.598 176.600 -0.141 0.000 1.049 90 K CA 1.730 58.066 56.287 0.081 0.000 0.931 90 K CB -0.299 32.251 32.500 0.084 0.000 0.714 90 K HN 0.066 nan 8.250 nan 0.000 0.440 91 K N -0.239 120.060 120.400 -0.168 0.000 2.063 91 K HA -0.197 4.126 4.320 0.005 0.000 0.208 91 K C 1.653 177.984 176.600 -0.449 0.000 1.048 91 K CA 1.638 57.720 56.287 -0.342 0.000 0.928 91 K CB -0.057 32.163 32.500 -0.467 0.000 0.713 91 K HN 0.334 nan 8.250 nan 0.000 0.442 92 H N -0.685 118.214 119.070 -0.285 0.000 2.562 92 H HA 0.108 4.667 4.556 0.005 0.000 0.267 92 H C 1.495 176.586 175.328 -0.394 0.000 0.959 92 H CA 0.660 56.447 56.048 -0.435 0.000 1.204 92 H CB 0.529 29.660 29.762 -1.053 0.000 1.430 92 H HN 0.204 nan 8.280 nan 0.000 0.545 93 L N 0.353 121.438 121.223 -0.229 0.000 2.701 93 L HA 0.044 4.387 4.340 0.005 0.000 0.238 93 L C 2.174 178.661 176.870 -0.639 0.000 1.106 93 L CA 0.321 55.033 54.840 -0.213 0.000 0.898 93 L CB 0.189 42.316 42.059 0.113 0.000 1.188 93 L HN 0.080 nan 8.230 nan 0.000 0.508 94 S N 0.052 115.224 115.700 -0.880 0.000 2.469 94 S HA -0.110 4.363 4.470 0.005 0.000 0.238 94 S C 2.013 176.128 174.600 -0.809 0.000 0.998 94 S CA 0.943 58.273 58.200 -1.449 0.000 0.957 94 S CB -0.730 62.025 63.200 -0.742 0.000 0.764 94 S HN 0.422 nan 8.310 nan 0.000 0.514 95 G N 1.544 110.091 108.800 -0.420 0.000 2.501 95 G HA2 -0.136 3.827 3.960 0.005 0.000 0.220 95 G HA3 -0.136 3.827 3.960 0.005 0.000 0.220 95 G C 1.441 176.257 174.900 -0.139 0.000 1.114 95 G CA 0.579 45.562 45.100 -0.195 0.000 0.757 95 G HN 0.495 nan 8.290 nan 0.000 0.559 96 E N 0.280 120.356 120.200 -0.206 0.000 2.216 96 E HA 0.018 4.371 4.350 0.005 0.000 0.192 96 E C 2.090 178.586 176.600 -0.172 0.000 0.988 96 E CA 0.195 56.590 56.400 -0.008 0.000 0.834 96 E CB -0.332 29.538 29.700 0.284 0.000 0.772 96 E HN 0.680 nan 8.360 nan 0.000 0.479 97 F N 0.336 119.998 119.950 -0.481 0.000 2.234 97 F HA -0.042 4.488 4.527 0.004 0.000 0.299 97 F C 2.257 177.899 175.800 -0.264 0.000 1.087 97 F CA 0.538 58.087 58.000 -0.752 0.000 1.340 97 F CB 0.034 38.690 39.000 -0.572 0.000 1.031 97 F HN 0.114 nan 8.300 nan 0.000 0.500 98 G N 0.218 109.037 108.800 0.032 0.000 2.880 98 G HA2 -0.004 3.959 3.960 0.005 0.000 0.209 98 G HA3 -0.004 3.959 3.960 0.005 0.000 0.209 98 G C 0.435 175.362 174.900 0.046 0.000 1.157 98 G CA -0.298 44.829 45.100 0.045 0.000 0.779 98 G HN 0.111 nan 8.290 nan 0.000 0.539 99 K N 0.879 121.305 120.400 0.043 0.000 2.382 99 K HA 0.134 4.457 4.320 0.005 0.000 0.275 99 K C -1.580 175.049 176.600 0.049 0.000 1.009 99 K CA -1.401 54.940 56.287 0.089 0.000 0.970 99 K CB 1.240 33.872 32.500 0.220 0.000 0.934 99 K HN -0.137 nan 8.250 nan 0.000 0.479 100 P HA -0.237 nan 4.420 nan 0.000 0.216 100 P C 1.052 178.393 177.300 0.068 0.000 1.154 100 P CA 1.458 64.605 63.100 0.079 0.000 0.865 100 P CB -0.105 31.655 31.700 0.100 0.000 0.789 101 Y N -2.214 118.148 120.300 0.104 0.000 2.274 101 Y HA -0.143 4.409 4.550 0.003 0.000 0.290 101 Y C 2.100 178.042 175.900 0.070 0.000 1.145 101 Y CA 0.859 59.004 58.100 0.074 0.000 1.203 101 Y CB -1.545 36.974 38.460 0.098 0.000 0.984 101 Y HN -0.119 nan 8.280 nan 0.000 0.533 102 F N 0.782 120.116 119.950 -1.026 0.000 2.163 102 F HA -0.038 4.494 4.527 0.009 0.000 0.297 102 F C 2.056 177.637 175.800 -0.365 0.000 1.094 102 F CA 1.351 58.863 58.000 -0.813 0.000 1.290 102 F CB -0.276 38.276 39.000 -0.747 0.000 1.017 102 F HN 0.040 nan 8.300 nan 0.000 0.483 103 I N 0.392 120.916 120.570 -0.077 0.000 2.208 103 I HA -0.337 3.836 4.170 0.005 0.000 0.245 103 I C 2.483 178.521 176.117 -0.132 0.000 1.097 103 I CA 1.656 62.914 61.300 -0.069 0.000 1.363 103 I CB -0.589 37.407 38.000 -0.007 0.000 1.051 103 I HN 0.097 nan 8.210 nan 0.000 0.413 104 K N 1.109 121.442 120.400 -0.112 0.000 2.057 104 K HA -0.235 4.088 4.320 0.005 0.000 0.207 104 K C 2.240 178.760 176.600 -0.133 0.000 1.049 104 K CA 1.488 57.725 56.287 -0.083 0.000 0.931 104 K CB -0.148 32.331 32.500 -0.036 0.000 0.714 104 K HN 0.127 nan 8.250 nan 0.000 0.440 105 L N 1.122 122.184 121.223 -0.269 0.000 2.017 105 L HA -0.184 4.159 4.340 0.005 0.000 0.208 105 L C 2.172 178.810 176.870 -0.386 0.000 1.073 105 L CA 1.713 56.313 54.840 -0.400 0.000 0.745 105 L CB -0.438 41.200 42.059 -0.701 0.000 0.894 105 L HN 0.261 nan 8.230 nan 0.000 0.432 106 M N -0.403 118.911 119.600 -0.477 0.000 2.108 106 M HA -0.124 4.359 4.480 0.005 0.000 0.261 106 M C 2.297 178.504 176.300 -0.155 0.000 1.066 106 M CA 1.715 56.823 55.300 -0.319 0.000 1.107 106 M CB -2.184 30.240 32.600 -0.293 0.000 1.356 106 M HN 0.462 nan 8.290 nan 0.000 0.406 107 G N -0.750 107.982 108.800 -0.113 0.000 2.418 107 G HA2 -0.249 3.714 3.960 0.005 0.000 0.217 107 G HA3 -0.249 3.714 3.960 0.005 0.000 0.217 107 G C 1.465 176.349 174.900 -0.026 0.000 1.158 107 G CA 0.517 45.584 45.100 -0.054 0.000 0.771 107 G HN 0.411 nan 8.290 nan 0.000 0.545 108 F N 1.452 121.312 119.950 -0.150 0.000 2.075 108 F HA -0.110 4.418 4.527 0.001 0.000 0.297 108 F C 2.664 178.381 175.800 -0.137 0.000 1.113 108 F CA 1.667 59.580 58.000 -0.145 0.000 1.218 108 F CB -0.427 38.452 39.000 -0.202 0.000 0.984 108 F HN 0.002 nan 8.300 nan 0.000 0.472 109 V N 0.769 120.545 119.914 -0.229 0.000 2.343 109 V HA -0.300 3.823 4.120 0.005 0.000 0.247 109 V C 2.781 178.776 176.094 -0.166 0.000 1.051 109 V CA 1.793 63.958 62.300 -0.224 0.000 1.036 109 V CB -1.653 30.199 31.823 0.047 0.000 0.654 109 V HN 0.525 nan 8.190 nan 0.000 0.451 110 A N 0.045 122.795 122.820 -0.117 0.000 1.902 110 A HA -0.260 4.063 4.320 0.005 0.000 0.217 110 A C 2.207 179.722 177.584 -0.114 0.000 1.181 110 A CA 2.085 54.069 52.037 -0.088 0.000 0.623 110 A CB -0.488 18.467 19.000 -0.075 0.000 0.818 110 A HN 0.571 nan 8.150 nan 0.000 0.443 111 E N 0.282 120.400 120.200 -0.136 0.000 2.072 111 E HA -0.170 4.184 4.350 0.005 0.000 0.191 111 E C 1.915 178.481 176.600 -0.057 0.000 0.985 111 E CA 1.538 57.887 56.400 -0.085 0.000 0.801 111 E CB -0.231 29.449 29.700 -0.033 0.000 0.750 111 E HN 0.565 nan 8.360 nan 0.000 0.452 112 E N 0.402 120.489 120.200 -0.187 0.000 2.085 112 E HA -0.189 4.164 4.350 0.005 0.000 0.194 112 E C 2.193 178.843 176.600 0.083 0.000 0.994 112 E CA 1.041 57.428 56.400 -0.021 0.000 0.801 112 E CB -0.219 29.313 29.700 -0.281 0.000 0.743 112 E HN 0.332 nan 8.360 nan 0.000 0.453 113 R N 0.669 121.156 120.500 -0.020 0.000 2.193 113 R HA -0.077 4.266 4.340 0.005 0.000 0.229 113 R C 2.213 178.458 176.300 -0.091 0.000 1.110 113 R CA 0.835 56.924 56.100 -0.018 0.000 0.988 113 R CB -0.080 30.213 30.300 -0.012 0.000 0.871 113 R HN 0.087 nan 8.270 nan 0.000 0.458 114 K N -0.671 119.606 120.400 -0.205 0.000 2.217 114 K HA -0.057 4.266 4.320 0.005 0.000 0.202 114 K C 1.266 177.539 176.600 -0.546 0.000 1.051 114 K CA 0.844 56.886 56.287 -0.408 0.000 0.952 114 K CB 0.173 32.327 32.500 -0.576 0.000 0.736 114 K HN 0.357 nan 8.250 nan 0.000 0.453 115 H N -2.157 116.830 119.070 -0.139 0.000 3.058 115 H HA 0.173 4.732 4.556 0.004 0.000 0.258 115 H C -0.241 174.759 175.328 -0.547 0.000 1.015 115 H CA 0.227 56.058 56.048 -0.361 0.000 1.210 115 H CB 0.635 30.093 29.762 -0.506 0.000 1.481 115 H HN 0.005 nan 8.280 nan 0.000 0.492 116 Y N 0.112 120.431 120.300 0.032 0.000 2.609 116 Y HA 0.303 4.867 4.550 0.025 0.000 0.342 116 Y C 0.314 176.169 175.900 -0.075 0.000 1.058 116 Y CA -1.069 57.024 58.100 -0.010 0.000 1.055 116 Y CB 1.145 39.601 38.460 -0.008 0.000 1.292 116 Y HN -0.274 nan 8.280 nan 0.000 0.476 117 T N 2.444 117.028 114.554 0.050 0.000 2.779 117 T HA 0.428 4.781 4.350 0.005 0.000 0.296 117 T C -0.524 173.980 174.700 -0.326 0.000 0.938 117 T CA -0.308 61.703 62.100 -0.149 0.000 1.119 117 T CB 0.055 68.793 68.868 -0.217 0.000 0.891 117 T HN 0.299 nan 8.240 nan 0.000 0.526 118 V N 4.738 124.485 119.914 -0.278 0.000 2.495 118 V HA 0.466 4.589 4.120 0.005 0.000 0.298 118 V C -1.023 174.935 176.094 -0.226 0.000 1.031 118 V CA -0.929 61.221 62.300 -0.250 0.000 0.871 118 V CB 1.196 33.019 31.823 -0.001 0.000 0.988 118 V HN 0.713 nan 8.190 nan 0.000 0.432 119 Y N 5.210 125.484 120.300 -0.044 0.000 2.446 119 Y HA 0.612 5.163 4.550 0.003 0.000 0.338 119 Y C -2.092 173.763 175.900 -0.076 0.000 1.055 119 Y CA -3.180 54.892 58.100 -0.048 0.000 1.101 119 Y CB 1.375 39.801 38.460 -0.057 0.000 1.221 119 Y HN 0.413 nan 8.280 nan 0.000 0.460 120 P HA 0.145 nan 4.420 nan 0.000 0.274 120 P C -2.606 174.755 177.300 0.102 0.000 1.260 120 P CA -1.430 61.724 63.100 0.090 0.000 0.793 120 P CB -0.068 31.602 31.700 -0.050 0.000 1.048 121 P HA 0.113 nan 4.420 nan 0.000 0.271 121 P C -2.003 175.368 177.300 0.119 0.000 1.233 121 P CA -1.288 61.902 63.100 0.149 0.000 0.789 121 P CB -0.896 30.950 31.700 0.243 0.000 0.951 122 P HA -0.190 nan 4.420 nan 0.000 0.215 122 P C 1.428 178.962 177.300 0.391 0.000 1.153 122 P CA 1.790 65.099 63.100 0.349 0.000 0.853 122 P CB -0.658 31.256 31.700 0.356 0.000 0.788 123 H N -0.953 118.252 119.070 0.226 0.000 2.563 123 H HA 0.085 4.644 4.556 0.006 0.000 0.272 123 H C 0.990 176.349 175.328 0.052 0.000 1.005 123 H CA 0.813 56.977 56.048 0.193 0.000 1.171 123 H CB -0.740 29.112 29.762 0.151 0.000 1.351 123 H HN 0.282 nan 8.280 nan 0.000 0.602 124 Q N 0.290 119.857 119.800 -0.388 0.000 2.189 124 Q HA 0.175 4.518 4.340 0.005 0.000 0.223 124 Q C 1.882 177.698 176.000 -0.306 0.000 0.828 124 Q CA 0.015 55.610 55.803 -0.346 0.000 0.967 124 Q CB 1.141 29.662 28.738 -0.361 0.000 1.139 124 Q HN 0.184 nan 8.270 nan 0.000 0.497 125 V N 0.095 119.796 119.914 -0.355 0.000 2.392 125 V HA -0.199 3.924 4.120 0.005 0.000 0.249 125 V C 1.032 176.664 176.094 -0.770 0.000 1.059 125 V CA 1.786 63.739 62.300 -0.577 0.000 1.051 125 V CB -0.274 31.133 31.823 -0.692 0.000 0.658 125 V HN 0.324 nan 8.190 nan 0.000 0.455 126 F N -0.600 119.047 119.950 -0.505 0.000 2.837 126 F HA 0.194 4.726 4.527 0.008 0.000 0.298 126 F C 1.797 176.999 175.800 -0.996 0.000 1.161 126 F CA -0.142 57.276 58.000 -0.970 0.000 1.353 126 F CB -0.289 38.011 39.000 -1.166 0.000 0.951 126 F HN -0.079 nan 8.300 nan 0.000 0.508 127 T N 0.531 114.811 114.554 -0.457 0.000 2.803 127 T HA -0.213 4.140 4.350 0.005 0.000 0.269 127 T C 1.946 176.432 174.700 -0.357 0.000 1.052 127 T CA 1.610 63.518 62.100 -0.320 0.000 1.136 127 T CB -0.266 68.489 68.868 -0.189 0.000 0.864 127 T HN 0.661 nan 8.240 nan 0.000 0.467 128 W N 2.329 123.409 121.300 -0.366 0.000 2.538 128 W HA -0.043 4.621 4.660 0.007 0.000 0.254 128 W C 1.488 177.532 176.519 -0.791 0.000 1.249 128 W CA 1.304 58.388 57.345 -0.436 0.000 1.253 128 W CB -1.582 27.649 29.460 -0.382 0.000 1.130 128 W HN 0.366 nan 8.180 nan 0.000 0.618 129 T N -2.290 111.411 114.554 -1.420 0.000 3.060 129 T HA 0.031 4.385 4.350 0.005 0.000 0.249 129 T C 1.517 175.740 174.700 -0.795 0.000 1.079 129 T CA 0.367 61.390 62.100 -1.794 0.000 1.013 129 T CB -0.029 67.718 68.868 -1.867 0.000 0.975 129 T HN 0.011 nan 8.240 nan 0.000 0.518 130 Q N -0.189 119.333 119.800 -0.464 0.000 2.352 130 Q HA 0.345 4.688 4.340 0.005 0.000 0.212 130 Q C 1.608 177.583 176.000 -0.042 0.000 0.888 130 Q CA 0.245 55.939 55.803 -0.183 0.000 0.934 130 Q CB 0.217 28.860 28.738 -0.159 0.000 1.093 130 Q HN 0.454 nan 8.270 nan 0.000 0.523 131 M N -0.218 119.368 119.600 -0.023 0.000 2.486 131 M HA 0.083 4.566 4.480 0.005 0.000 0.264 131 M C 1.172 177.546 176.300 0.123 0.000 1.125 131 M CA 0.385 55.720 55.300 0.058 0.000 1.144 131 M CB 0.068 32.708 32.600 0.066 0.000 1.353 131 M HN 0.174 nan 8.290 nan 0.000 0.466 132 C N -2.160 117.263 119.300 0.204 0.000 3.288 132 C HA 0.553 5.016 4.460 0.005 0.000 0.318 132 C C -0.382 174.835 174.990 0.378 0.000 1.356 132 C CA -1.699 57.465 59.018 0.243 0.000 1.359 132 C CB 1.439 29.314 27.740 0.224 0.000 1.688 132 C HN 0.383 nan 8.230 nan 0.000 0.467 133 D N 0.504 121.041 120.400 0.228 0.000 2.414 133 D HA 0.060 4.703 4.640 0.005 0.000 0.242 133 D C 1.031 177.317 176.300 -0.024 0.000 1.129 133 D CA 0.118 54.197 54.000 0.131 0.000 0.885 133 D CB 0.981 41.817 40.800 0.059 0.000 1.198 133 D HN 0.729 nan 8.370 nan 0.000 0.437 134 I N 3.597 123.867 120.570 -0.500 0.000 2.335 134 I HA -0.288 3.885 4.170 0.005 0.000 0.251 134 I C 2.293 178.198 176.117 -0.354 0.000 1.129 134 I CA 1.311 62.011 61.300 -1.000 0.000 1.402 134 I CB 0.029 37.045 38.000 -1.641 0.000 1.069 134 I HN 0.483 nan 8.210 nan 0.000 0.424 135 K N -0.607 119.700 120.400 -0.156 0.000 2.362 135 K HA -0.140 4.184 4.320 0.005 0.000 0.200 135 K C 0.733 177.335 176.600 0.004 0.000 1.046 135 K CA 1.353 57.630 56.287 -0.017 0.000 0.952 135 K CB -0.160 32.352 32.500 0.020 0.000 0.753 135 K HN 0.285 nan 8.250 nan 0.000 0.466 136 D N 1.377 121.781 120.400 0.007 0.000 2.349 136 D HA 0.065 4.708 4.640 0.005 0.000 0.214 136 D C -0.145 176.187 176.300 0.052 0.000 1.063 136 D CA -0.029 53.994 54.000 0.038 0.000 0.847 136 D CB 0.489 41.322 40.800 0.056 0.000 0.933 136 D HN -0.046 nan 8.370 nan 0.000 0.513 137 V N 1.372 121.318 119.914 0.053 0.000 2.599 137 V HA -0.036 4.087 4.120 0.005 0.000 0.300 137 V C 1.416 177.520 176.094 0.017 0.000 1.034 137 V CA 0.753 63.095 62.300 0.069 0.000 1.115 137 V CB 1.355 33.231 31.823 0.088 0.000 0.934 137 V HN -0.006 nan 8.190 nan 0.000 0.485 138 K N 2.907 123.304 120.400 -0.005 0.000 2.424 138 K HA 0.339 4.662 4.320 0.005 0.000 0.198 138 K C -0.475 176.077 176.600 -0.080 0.000 1.190 138 K CA 0.222 56.491 56.287 -0.031 0.000 0.935 138 K CB 1.239 33.719 32.500 -0.034 0.000 1.087 138 K HN 0.479 nan 8.250 nan 0.000 0.524 139 V N 1.782 121.640 119.914 -0.093 0.000 2.789 139 V HA 0.361 4.485 4.120 0.005 0.000 0.311 139 V C -0.982 175.010 176.094 -0.169 0.000 1.073 139 V CA -0.969 61.255 62.300 -0.126 0.000 0.921 139 V CB 2.364 34.176 31.823 -0.019 0.000 1.009 139 V HN -0.215 nan 8.190 nan 0.000 0.426 140 V N 5.301 125.027 119.914 -0.313 0.000 2.443 140 V HA 0.522 4.645 4.120 0.005 0.000 0.293 140 V C -0.425 175.564 176.094 -0.174 0.000 1.021 140 V CA -0.329 61.816 62.300 -0.259 0.000 0.848 140 V CB 1.723 33.254 31.823 -0.486 0.000 0.998 140 V HN 0.692 nan 8.190 nan 0.000 0.424 141 I N 5.982 126.476 120.570 -0.128 0.000 2.330 141 I HA 0.409 4.582 4.170 0.005 0.000 0.289 141 I C -0.484 175.543 176.117 -0.150 0.000 1.001 141 I CA -0.366 60.784 61.300 -0.250 0.000 1.193 141 I CB 1.359 39.195 38.000 -0.273 0.000 1.345 141 I HN 0.347 nan 8.210 nan 0.000 0.461 142 L N 6.320 127.457 121.223 -0.144 0.000 2.264 142 L HA 0.568 4.911 4.340 0.005 0.000 0.289 142 L C 0.758 177.639 176.870 0.019 0.000 1.044 142 L CA -0.261 54.553 54.840 -0.043 0.000 0.807 142 L CB 1.254 43.326 42.059 0.022 0.000 1.192 142 L HN 0.667 nan 8.230 nan 0.000 0.425 143 G N 1.392 110.176 108.800 -0.027 0.000 2.753 143 G HA2 0.374 4.337 3.960 0.005 0.000 0.285 143 G HA3 0.374 4.337 3.960 0.005 0.000 0.285 143 G C -0.193 174.662 174.900 -0.074 0.000 1.344 143 G CA -0.185 44.874 45.100 -0.068 0.000 1.050 143 G HN 0.608 nan 8.290 nan 0.000 0.532 144 Q N -1.613 118.061 119.800 -0.211 0.000 2.596 144 Q HA 0.197 4.540 4.340 0.005 0.000 0.190 144 Q C -0.585 175.197 176.000 -0.363 0.000 0.905 144 Q CA 0.012 55.568 55.803 -0.411 0.000 0.846 144 Q CB 0.519 28.831 28.738 -0.709 0.000 1.117 144 Q HN 0.448 nan 8.270 nan 0.000 0.630 145 D N 0.804 120.989 120.400 -0.359 0.000 2.248 145 D HA 0.391 5.034 4.640 0.005 0.000 0.246 145 D C -2.613 173.486 176.300 -0.334 0.000 1.027 145 D CA -2.169 51.662 54.000 -0.282 0.000 0.853 145 D CB 1.858 42.534 40.800 -0.206 0.000 1.243 145 D HN 0.004 nan 8.370 nan 0.000 0.462 146 P HA 0.087 nan 4.420 nan 0.000 0.272 146 P C -0.631 176.538 177.300 -0.219 0.000 1.223 146 P CA -0.128 62.794 63.100 -0.295 0.000 0.784 146 P CB 0.200 31.786 31.700 -0.191 0.000 0.923 147 Y N 1.281 121.467 120.300 -0.190 0.000 2.805 147 Y HA -0.071 4.482 4.550 0.006 0.000 0.337 147 Y C 2.115 177.919 175.900 -0.160 0.000 1.252 147 Y CA 0.922 58.882 58.100 -0.232 0.000 1.515 147 Y CB -0.196 38.125 38.460 -0.232 0.000 1.305 147 Y HN 0.530 nan 8.280 nan 0.000 0.600 148 H N 0.444 119.590 119.070 0.126 0.000 2.592 148 H HA 0.387 4.953 4.556 0.017 0.000 0.279 148 H C 0.464 175.848 175.328 0.094 0.000 1.089 148 H CA 0.165 56.291 56.048 0.131 0.000 1.150 148 H CB 0.152 29.952 29.762 0.062 0.000 1.575 148 H HN 0.688 nan 8.280 nan 0.000 0.547 149 G N 1.927 110.672 108.800 -0.091 0.000 2.437 149 G HA2 0.390 4.353 3.960 0.005 0.000 0.319 149 G HA3 0.390 4.353 3.960 0.005 0.000 0.319 149 G C -2.812 171.860 174.900 -0.379 0.000 1.158 149 G CA -1.723 43.320 45.100 -0.094 0.000 0.899 149 G HN -0.000 nan 8.290 nan 0.000 0.502 150 P HA 0.042 nan 4.420 nan 0.000 0.264 150 P C 0.203 177.303 177.300 -0.334 0.000 1.183 150 P CA 0.518 63.448 63.100 -0.284 0.000 0.763 150 P CB 0.295 31.996 31.700 0.003 0.000 0.807 151 N N -0.255 118.213 118.700 -0.388 0.000 2.900 151 N HA -0.250 4.493 4.740 0.005 0.000 0.240 151 N C 0.806 176.170 175.510 -0.243 0.000 0.953 151 N CA 1.029 53.937 53.050 -0.238 0.000 0.950 151 N CB -1.215 37.190 38.487 -0.136 0.000 1.102 151 N HN 0.582 nan 8.380 nan 0.000 0.593 152 Q N 0.283 119.885 119.800 -0.330 0.000 2.063 152 Q HA 0.299 4.642 4.340 0.005 0.000 0.194 152 Q C 0.846 176.817 176.000 -0.048 0.000 0.974 152 Q CA 0.947 56.594 55.803 -0.259 0.000 0.827 152 Q CB 0.188 28.692 28.738 -0.390 0.000 0.902 152 Q HN 0.408 nan 8.270 nan 0.000 0.462 153 A N 1.497 124.300 122.820 -0.028 0.000 2.477 153 A HA 0.092 4.415 4.320 0.005 0.000 0.246 153 A C -0.105 177.522 177.584 0.072 0.000 1.078 153 A CA 0.316 52.396 52.037 0.071 0.000 0.770 153 A CB -0.305 18.697 19.000 0.003 0.000 1.011 153 A HN 0.661 nan 8.150 nan 0.000 0.494 154 H N -0.194 118.842 119.070 -0.057 0.000 3.124 154 H HA 0.478 5.037 4.556 0.005 0.000 0.250 154 H C 0.734 176.001 175.328 -0.101 0.000 1.184 154 H CA 0.327 56.319 56.048 -0.093 0.000 1.013 154 H CB 0.038 29.754 29.762 -0.078 0.000 1.891 154 H HN 1.436 nan 8.280 nan 0.000 0.687 155 G N 0.700 109.318 108.800 -0.303 0.000 2.176 155 G HA2 -0.222 3.741 3.960 0.005 0.000 0.232 155 G HA3 -0.222 3.741 3.960 0.005 0.000 0.232 155 G C -0.293 174.479 174.900 -0.213 0.000 0.986 155 G CA 0.116 45.072 45.100 -0.240 0.000 0.643 155 G HN 0.347 nan 8.290 nan 0.000 0.522 156 L N 1.323 122.300 121.223 -0.409 0.000 2.356 156 L HA 0.488 4.831 4.340 0.005 0.000 0.277 156 L C 1.456 178.195 176.870 -0.219 0.000 0.996 156 L CA -1.070 53.617 54.840 -0.255 0.000 0.822 156 L CB 1.774 43.681 42.059 -0.253 0.000 1.256 156 L HN 0.472 nan 8.230 nan 0.000 0.413 157 C N 1.129 120.315 119.300 -0.189 0.000 2.642 157 C HA 0.282 4.745 4.460 0.005 0.000 0.420 157 C C 1.196 176.120 174.990 -0.110 0.000 1.349 157 C CA -0.288 58.530 59.018 -0.333 0.000 1.821 157 C CB -1.173 26.334 27.740 -0.390 0.000 2.637 157 C HN 0.959 nan 8.230 nan 0.000 0.605 158 F N 0.455 120.313 119.950 -0.154 0.000 2.590 158 F HA -0.214 4.318 4.527 0.008 0.000 0.471 158 F C 1.357 177.290 175.800 0.221 0.000 0.551 158 F CA 1.397 59.388 58.000 -0.015 0.000 1.228 158 F CB -1.717 37.315 39.000 0.053 0.000 1.862 158 F HN 0.902 nan 8.300 nan 0.000 0.271 159 S N 0.426 116.308 115.700 0.303 0.000 2.586 159 S HA 0.676 5.149 4.470 0.005 0.000 0.274 159 S C -0.324 174.506 174.600 0.383 0.000 1.281 159 S CA 0.107 58.483 58.200 0.294 0.000 1.035 159 S CB 1.344 64.706 63.200 0.270 0.000 0.962 159 S HN 0.683 nan 8.310 nan 0.000 0.512 160 V N 2.922 122.968 119.914 0.219 0.000 2.686 160 V HA 0.577 4.700 4.120 0.005 0.000 0.306 160 V C -0.611 175.435 176.094 -0.081 0.000 1.065 160 V CA -1.017 61.320 62.300 0.062 0.000 0.894 160 V CB 1.260 33.026 31.823 -0.095 0.000 1.004 160 V HN 0.901 nan 8.190 nan 0.000 0.424 161 Q N 2.539 122.156 119.800 -0.305 0.000 2.394 161 Q HA 0.405 4.748 4.340 0.005 0.000 0.248 161 Q C 0.020 175.927 176.000 -0.154 0.000 0.992 161 Q CA -0.411 55.196 55.803 -0.325 0.000 0.888 161 Q CB 1.021 29.499 28.738 -0.433 0.000 1.257 161 Q HN 0.690 nan 8.270 nan 0.000 0.462 162 R N 2.084 122.505 120.500 -0.131 0.000 2.697 162 R HA -0.016 4.327 4.340 0.005 0.000 0.265 162 R C -1.577 174.674 176.300 -0.082 0.000 1.009 162 R CA -0.569 55.480 56.100 -0.086 0.000 1.099 162 R CB -0.051 30.181 30.300 -0.114 0.000 0.965 162 R HN 0.486 nan 8.270 nan 0.000 0.428 163 P HA 0.101 nan 4.420 nan 0.000 0.254 163 P C -0.539 176.746 177.300 -0.025 0.000 1.620 163 P CA -0.026 63.055 63.100 -0.030 0.000 1.050 163 P CB 0.439 32.123 31.700 -0.026 0.000 1.539 164 V N 3.656 123.544 119.914 -0.045 0.000 2.572 164 V HA 0.137 4.261 4.120 0.005 0.000 0.291 164 V C -1.801 174.273 176.094 -0.034 0.000 1.039 164 V CA -1.254 61.009 62.300 -0.062 0.000 1.055 164 V CB 0.252 32.009 31.823 -0.111 0.000 0.969 164 V HN 0.159 nan 8.190 nan 0.000 0.482 165 P HA 0.225 nan 4.420 nan 0.000 0.271 165 P C -2.689 174.597 177.300 -0.023 0.000 1.216 165 P CA -1.723 61.378 63.100 0.001 0.000 0.776 165 P CB -0.228 31.469 31.700 -0.006 0.000 0.881 166 P HA 0.111 nan 4.420 nan 0.000 0.261 166 P C -2.223 175.049 177.300 -0.046 0.000 1.183 166 P CA -0.413 62.684 63.100 -0.005 0.000 0.761 166 P CB -0.881 30.870 31.700 0.085 0.000 0.785 167 P HA 0.077 nan 4.420 nan 0.000 0.273 167 P C -1.786 175.516 177.300 0.002 0.000 1.250 167 P CA -1.239 61.800 63.100 -0.101 0.000 0.793 167 P CB -0.506 31.053 31.700 -0.235 0.000 1.011 168 P HA -0.159 nan 4.420 nan 0.000 0.216 168 P C 1.341 178.644 177.300 0.004 0.000 1.150 168 P CA 1.750 64.869 63.100 0.031 0.000 0.843 168 P CB -0.224 31.499 31.700 0.038 0.000 0.787 169 S N -0.689 115.040 115.700 0.047 0.000 2.368 169 S HA -0.132 4.341 4.470 0.005 0.000 0.225 169 S C 1.745 176.251 174.600 -0.156 0.000 1.030 169 S CA 0.946 59.124 58.200 -0.037 0.000 0.999 169 S CB -1.048 62.262 63.200 0.183 0.000 0.844 169 S HN 0.071 nan 8.310 nan 0.000 0.459 170 L N 2.106 123.298 121.223 -0.051 0.000 2.109 170 L HA 0.029 4.372 4.340 0.005 0.000 0.207 170 L C 2.138 178.800 176.870 -0.347 0.000 1.086 170 L CA 1.657 56.351 54.840 -0.244 0.000 0.760 170 L CB -0.672 41.266 42.059 -0.202 0.000 0.910 170 L HN 0.069 nan 8.230 nan 0.000 0.437 171 E N 0.079 120.210 120.200 -0.115 0.000 2.118 171 E HA -0.213 4.140 4.350 0.005 0.000 0.195 171 E C 1.923 178.572 176.600 0.082 0.000 0.992 171 E CA 1.198 57.634 56.400 0.060 0.000 0.804 171 E CB -0.416 29.363 29.700 0.133 0.000 0.741 171 E HN 0.578 nan 8.360 nan 0.000 0.458 172 N N 0.684 119.374 118.700 -0.017 0.000 2.188 172 N HA -0.076 4.667 4.740 0.005 0.000 0.184 172 N C 2.099 177.640 175.510 0.051 0.000 1.018 172 N CA 0.594 53.653 53.050 0.016 0.000 0.858 172 N CB -0.306 37.976 38.487 -0.341 0.000 0.989 172 N HN 0.211 nan 8.380 nan 0.000 0.426 173 I N 0.234 120.703 120.570 -0.168 0.000 2.163 173 I HA -0.300 3.873 4.170 0.005 0.000 0.243 173 I C 1.771 177.896 176.117 0.013 0.000 1.085 173 I CA 1.110 62.386 61.300 -0.041 0.000 1.347 173 I CB -0.262 37.630 38.000 -0.180 0.000 1.044 173 I HN 0.068 nan 8.210 nan 0.000 0.408 174 Y N 0.892 121.150 120.300 -0.069 0.000 2.224 174 Y HA -0.241 4.313 4.550 0.008 0.000 0.289 174 Y C 2.513 178.392 175.900 -0.034 0.000 1.146 174 Y CA 1.083 59.122 58.100 -0.102 0.000 1.182 174 Y CB -0.863 37.569 38.460 -0.046 0.000 0.983 174 Y HN 0.100 nan 8.280 nan 0.000 0.524 175 K N 0.890 121.433 120.400 0.238 0.000 2.026 175 K HA -0.202 4.121 4.320 0.005 0.000 0.208 175 K C 2.047 178.688 176.600 0.067 0.000 1.048 175 K CA 1.737 58.119 56.287 0.158 0.000 0.929 175 K CB -0.241 32.364 32.500 0.174 0.000 0.713 175 K HN 0.123 nan 8.250 nan 0.000 0.439 176 E N 0.398 120.707 120.200 0.181 0.000 2.085 176 E HA -0.142 4.212 4.350 0.005 0.000 0.194 176 E C 1.898 178.417 176.600 -0.135 0.000 0.994 176 E CA 1.524 57.964 56.400 0.066 0.000 0.801 176 E CB -0.374 29.382 29.700 0.094 0.000 0.743 176 E HN 0.380 nan 8.360 nan 0.000 0.453 177 L N 0.506 121.503 121.223 -0.376 0.000 2.079 177 L HA -0.210 4.133 4.340 0.005 0.000 0.210 177 L C 2.596 179.251 176.870 -0.358 0.000 1.081 177 L CA 1.601 56.002 54.840 -0.731 0.000 0.752 177 L CB -0.571 40.543 42.059 -1.576 0.000 0.896 177 L HN 0.274 nan 8.230 nan 0.000 0.433 178 S N -1.546 114.088 115.700 -0.110 0.000 2.419 178 S HA -0.172 4.301 4.470 0.005 0.000 0.233 178 S C 1.920 176.540 174.600 0.034 0.000 1.016 178 S CA 1.421 59.688 58.200 0.112 0.000 0.974 178 S CB -0.712 62.587 63.200 0.166 0.000 0.786 178 S HN 0.592 nan 8.310 nan 0.000 0.492 179 T N -2.086 112.450 114.554 -0.030 0.000 3.044 179 T HA 0.107 4.460 4.350 0.005 0.000 0.255 179 T C 1.474 176.155 174.700 -0.033 0.000 1.073 179 T CA 0.854 62.932 62.100 -0.037 0.000 1.125 179 T CB -0.336 68.488 68.868 -0.073 0.000 0.908 179 T HN 0.338 nan 8.240 nan 0.000 0.480 180 D N 1.002 121.371 120.400 -0.051 0.000 2.149 180 D HA 0.050 4.693 4.640 0.005 0.000 0.206 180 D C 0.342 176.639 176.300 -0.004 0.000 0.967 180 D CA 0.438 54.416 54.000 -0.036 0.000 0.848 180 D CB 0.010 40.790 40.800 -0.033 0.000 0.998 180 D HN 0.305 nan 8.370 nan 0.000 0.474 181 I N 2.043 122.612 120.570 -0.002 0.000 2.328 181 I HA 0.135 4.308 4.170 0.005 0.000 0.287 181 I C 1.307 177.490 176.117 0.111 0.000 1.012 181 I CA -0.179 61.165 61.300 0.073 0.000 1.195 181 I CB 1.205 39.273 38.000 0.112 0.000 1.350 181 I HN 0.118 nan 8.210 nan 0.000 0.464 182 E N 3.899 124.152 120.200 0.088 0.000 2.097 182 E HA -0.254 4.099 4.350 0.005 0.000 0.196 182 E C 0.585 177.240 176.600 0.091 0.000 1.000 182 E CA 2.184 58.629 56.400 0.074 0.000 0.804 182 E CB 0.415 30.147 29.700 0.054 0.000 0.740 182 E HN 0.698 nan 8.360 nan 0.000 0.454 183 D N -0.767 119.699 120.400 0.110 0.000 2.355 183 D HA -0.014 4.629 4.640 0.005 0.000 0.218 183 D C 0.128 176.486 176.300 0.097 0.000 1.004 183 D CA 0.007 54.060 54.000 0.088 0.000 0.880 183 D CB -0.118 40.729 40.800 0.079 0.000 0.911 183 D HN 0.105 nan 8.370 nan 0.000 0.528 184 F N 1.707 121.669 119.950 0.020 0.000 2.504 184 F HA 0.257 4.788 4.527 0.006 0.000 0.369 184 F C -0.150 175.636 175.800 -0.023 0.000 1.082 184 F CA -0.445 57.559 58.000 0.006 0.000 1.216 184 F CB 0.688 39.687 39.000 -0.000 0.000 1.108 184 F HN -0.246 nan 8.300 nan 0.000 0.554 185 V N 6.788 126.330 119.914 -0.620 0.000 2.735 185 V HA 0.255 4.379 4.120 0.005 0.000 0.310 185 V C -0.558 175.136 176.094 -0.666 0.000 1.061 185 V CA -0.818 61.251 62.300 -0.384 0.000 0.913 185 V CB 1.307 33.002 31.823 -0.212 0.000 1.005 185 V HN 0.778 nan 8.190 nan 0.000 0.428 186 H N 8.429 127.281 119.070 -0.364 0.000 3.231 186 H HA 0.069 4.628 4.556 0.005 0.000 0.280 186 H C -1.663 173.381 175.328 -0.474 0.000 0.901 186 H CA -0.189 55.616 56.048 -0.406 0.000 1.414 186 H CB 1.395 31.067 29.762 -0.150 0.000 1.433 186 H HN 0.566 nan 8.280 nan 0.000 0.549 187 P HA 0.062 nan 4.420 nan 0.000 0.241 187 P C 0.769 178.003 177.300 -0.111 0.000 1.191 187 P CA 1.097 63.971 63.100 -0.376 0.000 0.771 187 P CB 0.400 31.731 31.700 -0.615 0.000 0.929 188 G N 0.595 109.491 108.800 0.159 0.000 2.143 188 G HA2 -0.194 3.769 3.960 0.005 0.000 0.249 188 G HA3 -0.194 3.769 3.960 0.005 0.000 0.249 188 G C 0.147 175.175 174.900 0.213 0.000 0.981 188 G CA 0.351 45.557 45.100 0.178 0.000 0.665 188 G HN 0.772 nan 8.290 nan 0.000 0.528 189 H N -3.703 115.465 119.070 0.163 0.000 2.948 189 H HA 0.586 5.145 4.556 0.005 0.000 0.315 189 H C 0.553 175.985 175.328 0.174 0.000 1.360 189 H CA -0.332 55.789 56.048 0.121 0.000 1.125 189 H CB 1.310 31.094 29.762 0.038 0.000 1.844 189 H HN 0.608 nan 8.280 nan 0.000 0.529 190 G N 0.036 108.994 108.800 0.263 0.000 3.575 190 G HA2 0.016 3.979 3.960 0.005 0.000 0.273 190 G HA3 0.016 3.979 3.960 0.005 0.000 0.273 190 G C -0.351 174.659 174.900 0.183 0.000 1.053 190 G CA -0.066 45.133 45.100 0.164 0.000 0.803 190 G HN 0.589 nan 8.290 nan 0.000 0.528 191 D N 1.066 121.704 120.400 0.397 0.000 2.339 191 D HA 0.184 4.827 4.640 0.005 0.000 0.241 191 D C 1.130 177.507 176.300 0.128 0.000 1.183 191 D CA -0.350 53.781 54.000 0.218 0.000 0.859 191 D CB 1.107 41.956 40.800 0.081 0.000 1.067 191 D HN 0.056 nan 8.370 nan 0.000 0.484 192 L N 2.878 124.129 121.223 0.046 0.000 2.629 192 L HA 0.042 4.385 4.340 0.005 0.000 0.230 192 L C 2.057 178.936 176.870 0.016 0.000 1.151 192 L CA -0.186 54.551 54.840 -0.171 0.000 0.924 192 L CB -0.058 41.882 42.059 -0.198 0.000 1.137 192 L HN 0.247 nan 8.230 nan 0.000 0.457 193 S N 0.938 116.700 115.700 0.105 0.000 2.387 193 S HA -0.174 4.299 4.470 0.005 0.000 0.230 193 S C 2.148 176.831 174.600 0.137 0.000 1.035 193 S CA 1.551 59.830 58.200 0.132 0.000 1.014 193 S CB -0.301 62.968 63.200 0.115 0.000 0.836 193 S HN 0.674 nan 8.310 nan 0.000 0.466 194 G N 0.261 109.130 108.800 0.116 0.000 2.432 194 G HA2 -0.183 3.780 3.960 0.005 0.000 0.219 194 G HA3 -0.183 3.780 3.960 0.005 0.000 0.219 194 G C 0.972 176.054 174.900 0.304 0.000 1.135 194 G CA 0.651 45.852 45.100 0.168 0.000 0.767 194 G HN 0.471 nan 8.290 nan 0.000 0.550 195 W N 0.873 122.260 121.300 0.145 0.000 2.409 195 W HA 0.267 4.929 4.660 0.003 0.000 0.299 195 W C 2.858 179.428 176.519 0.085 0.000 1.203 195 W CA 0.293 57.703 57.345 0.108 0.000 1.298 195 W CB -1.216 28.376 29.460 0.221 0.000 1.127 195 W HN 0.288 nan 8.180 nan 0.000 0.528 196 A N 0.765 123.795 122.820 0.350 0.000 1.940 196 A HA -0.228 4.095 4.320 0.005 0.000 0.219 196 A C 1.987 179.681 177.584 0.184 0.000 1.176 196 A CA 2.028 54.208 52.037 0.238 0.000 0.631 196 A CB -0.742 18.368 19.000 0.182 0.000 0.814 196 A HN 0.308 nan 8.150 nan 0.000 0.446 197 K N -0.515 119.983 120.400 0.164 0.000 2.283 197 K HA -0.099 4.224 4.320 0.005 0.000 0.202 197 K C 1.724 178.389 176.600 0.109 0.000 1.048 197 K CA 1.228 57.592 56.287 0.127 0.000 0.948 197 K CB -0.082 32.483 32.500 0.109 0.000 0.742 197 K HN 0.607 nan 8.250 nan 0.000 0.458 198 Q N -0.546 119.318 119.800 0.106 0.000 2.403 198 Q HA 0.064 4.407 4.340 0.005 0.000 0.203 198 Q C 0.479 176.498 176.000 0.033 0.000 0.932 198 Q CA 0.385 56.215 55.803 0.046 0.000 0.945 198 Q CB 0.855 29.589 28.738 -0.006 0.000 1.045 198 Q HN 0.491 nan 8.270 nan 0.000 0.511 199 G N 0.423 109.275 108.800 0.087 0.000 2.131 199 G HA2 -0.210 3.754 3.960 0.005 0.000 0.223 199 G HA3 -0.210 3.754 3.960 0.005 0.000 0.223 199 G C -0.049 174.900 174.900 0.082 0.000 0.990 199 G CA -0.220 44.936 45.100 0.094 0.000 0.671 199 G HN 0.193 nan 8.290 nan 0.000 0.521 200 V N 1.700 121.676 119.914 0.103 0.000 2.353 200 V HA 0.497 4.620 4.120 0.005 0.000 0.264 200 V C 0.726 176.930 176.094 0.184 0.000 1.049 200 V CA -0.617 61.758 62.300 0.124 0.000 0.896 200 V CB 1.201 33.129 31.823 0.176 0.000 1.025 200 V HN 0.475 nan 8.190 nan 0.000 0.475 201 L N 7.359 128.671 121.223 0.149 0.000 2.369 201 L HA 0.339 4.682 4.340 0.005 0.000 0.279 201 L C -0.088 176.839 176.870 0.094 0.000 1.108 201 L CA 0.505 55.444 54.840 0.165 0.000 0.852 201 L CB 0.329 42.514 42.059 0.210 0.000 1.169 201 L HN 0.543 nan 8.230 nan 0.000 0.452 202 L N 6.959 128.238 121.223 0.093 0.000 2.494 202 L HA 0.332 4.675 4.340 0.005 0.000 0.251 202 L C -0.656 176.148 176.870 -0.111 0.000 1.119 202 L CA -0.346 54.527 54.840 0.055 0.000 1.026 202 L CB 0.598 42.740 42.059 0.137 0.000 1.370 202 L HN 0.508 nan 8.230 nan 0.000 0.426 203 L N 2.285 123.390 121.223 -0.197 0.000 2.265 203 L HA 0.466 4.809 4.340 0.005 0.000 0.289 203 L C -0.051 176.611 176.870 -0.347 0.000 1.033 203 L CA 0.001 54.584 54.840 -0.428 0.000 0.814 203 L CB 0.814 42.611 42.059 -0.438 0.000 1.203 203 L HN 0.297 nan 8.230 nan 0.000 0.423 204 N N 3.218 121.667 118.700 -0.419 0.000 2.530 204 N HA 0.291 5.034 4.740 0.005 0.000 0.277 204 N C 0.733 176.095 175.510 -0.246 0.000 1.168 204 N CA 0.474 53.327 53.050 -0.327 0.000 0.979 204 N CB 1.914 40.173 38.487 -0.380 0.000 1.141 204 N HN 0.807 nan 8.380 nan 0.000 0.459 205 A N 1.920 124.692 122.820 -0.080 0.000 1.930 205 A HA -0.001 4.322 4.320 0.005 0.000 0.217 205 A C 0.718 178.346 177.584 0.074 0.000 1.175 205 A CA 1.041 53.122 52.037 0.073 0.000 0.627 205 A CB 0.079 19.290 19.000 0.350 0.000 0.815 205 A HN 0.412 nan 8.150 nan 0.000 0.443 206 V N 0.476 120.366 119.914 -0.040 0.000 2.417 206 V HA 0.310 4.433 4.120 0.005 0.000 0.291 206 V C 0.609 176.442 176.094 -0.436 0.000 1.024 206 V CA -0.289 61.965 62.300 -0.077 0.000 0.861 206 V CB 1.530 33.373 31.823 0.034 0.000 0.985 206 V HN 0.437 nan 8.190 nan 0.000 0.436 207 L N 3.739 124.315 121.223 -1.078 0.000 2.640 207 L HA 0.246 4.589 4.340 0.005 0.000 0.230 207 L C 0.799 177.215 176.870 -0.756 0.000 1.123 207 L CA 0.322 54.493 54.840 -1.116 0.000 0.900 207 L CB 0.449 41.574 42.059 -1.556 0.000 1.146 207 L HN 0.865 nan 8.230 nan 0.000 0.484 208 T N -3.199 111.110 114.554 -0.409 0.000 2.883 208 T HA 0.687 5.040 4.350 0.005 0.000 0.296 208 T C -0.895 173.794 174.700 -0.017 0.000 1.117 208 T CA -0.777 61.330 62.100 0.012 0.000 1.006 208 T CB 2.853 71.979 68.868 0.430 0.000 1.191 208 T HN -0.223 nan 8.240 nan 0.000 0.508 209 V N 0.216 119.996 119.914 -0.222 0.000 3.000 209 V HA 0.593 4.717 4.120 0.005 0.000 0.300 209 V C -0.757 175.023 176.094 -0.524 0.000 1.251 209 V CA -1.040 61.003 62.300 -0.429 0.000 0.972 209 V CB 2.207 33.954 31.823 -0.127 0.000 1.065 209 V HN 1.114 nan 8.190 nan 0.000 0.431 210 R N 3.613 123.729 120.500 -0.639 0.000 2.491 210 R HA 0.617 4.960 4.340 0.005 0.000 0.283 210 R C 0.396 176.520 176.300 -0.294 0.000 1.072 210 R CA 0.444 56.295 56.100 -0.415 0.000 1.048 210 R CB 1.103 31.174 30.300 -0.381 0.000 0.983 210 R HN 1.081 nan 8.270 nan 0.000 0.450 211 A N 3.761 126.342 122.820 -0.399 0.000 2.567 211 A HA -0.023 4.300 4.320 0.005 0.000 0.240 211 A C 0.166 177.631 177.584 -0.199 0.000 1.053 211 A CA 0.518 52.305 52.037 -0.415 0.000 0.755 211 A CB -0.115 18.525 19.000 -0.599 0.000 0.978 211 A HN 1.132 nan 8.150 nan 0.000 0.507 212 H N -0.031 119.128 119.070 0.148 0.000 3.395 212 H HA -0.152 4.404 4.556 0.001 0.000 0.222 212 H C -0.341 174.851 175.328 -0.227 0.000 1.099 212 H CA 1.619 57.688 56.048 0.035 0.000 1.182 212 H CB -1.760 28.039 29.762 0.062 0.000 1.188 212 H HN 0.890 nan 8.280 nan 0.000 0.317 213 Q N 0.130 119.801 119.800 -0.214 0.000 2.674 213 Q HA 0.645 4.988 4.340 0.005 0.000 0.249 213 Q C 0.036 175.868 176.000 -0.280 0.000 1.011 213 Q CA 0.030 55.693 55.803 -0.234 0.000 0.734 213 Q CB 1.869 30.523 28.738 -0.139 0.000 1.201 213 Q HN 0.410 nan 8.270 nan 0.000 0.498 214 A N 2.403 124.968 122.820 -0.425 0.000 2.565 214 A HA 0.002 4.326 4.320 0.005 0.000 0.237 214 A C 0.718 178.244 177.584 -0.097 0.000 1.053 214 A CA 0.246 52.170 52.037 -0.189 0.000 0.755 214 A CB 0.020 18.955 19.000 -0.107 0.000 0.980 214 A HN 0.921 nan 8.150 nan 0.000 0.506 215 N N 0.438 119.105 118.700 -0.056 0.000 2.800 215 N HA -0.236 4.507 4.740 0.005 0.000 0.250 215 N C 1.111 176.630 175.510 0.015 0.000 1.078 215 N CA 1.445 54.478 53.050 -0.029 0.000 0.804 215 N CB -1.880 36.585 38.487 -0.036 0.000 1.135 215 N HN 1.059 nan 8.380 nan 0.000 0.565 216 S N -0.984 114.712 115.700 -0.006 0.000 2.442 216 S HA -0.107 4.366 4.470 0.005 0.000 0.236 216 S C 1.053 175.839 174.600 0.310 0.000 1.007 216 S CA 0.872 59.113 58.200 0.068 0.000 0.965 216 S CB -0.319 62.860 63.200 -0.035 0.000 0.773 216 S HN 0.649 nan 8.310 nan 0.000 0.504 217 H N 0.308 119.453 119.070 0.124 0.000 2.505 217 H HA 0.365 4.916 4.556 -0.009 0.000 0.286 217 H C 0.166 175.587 175.328 0.156 0.000 1.072 217 H CA -0.581 55.605 56.048 0.229 0.000 1.141 217 H CB 0.357 30.358 29.762 0.399 0.000 1.550 217 H HN 0.295 nan 8.280 nan 0.000 0.547 218 K N 1.752 122.266 120.400 0.191 0.000 2.382 218 K HA -0.072 4.252 4.320 0.005 0.000 0.275 218 K C 0.208 176.849 176.600 0.069 0.000 1.009 218 K CA 0.125 56.492 56.287 0.133 0.000 0.970 218 K CB 0.438 32.989 32.500 0.084 0.000 0.934 218 K HN 0.255 nan 8.250 nan 0.000 0.479 219 E N 2.175 122.426 120.200 0.084 0.000 2.476 219 E HA -0.240 4.113 4.350 0.005 0.000 0.251 219 E C -0.280 176.273 176.600 -0.079 0.000 1.130 219 E CA 0.573 56.986 56.400 0.022 0.000 0.736 219 E CB -0.650 29.059 29.700 0.015 0.000 1.298 219 E HN 0.608 nan 8.360 nan 0.000 0.400 220 R N -0.813 119.614 120.500 -0.122 0.000 2.437 220 R HA 0.251 4.594 4.340 0.005 0.000 0.257 220 R C 1.544 177.700 176.300 -0.240 0.000 0.927 220 R CA 0.696 56.587 56.100 -0.348 0.000 1.078 220 R CB 1.151 31.008 30.300 -0.738 0.000 1.161 220 R HN 0.360 nan 8.270 nan 0.000 0.529 221 G N -0.414 108.353 108.800 -0.055 0.000 2.336 221 G HA2 -0.222 3.741 3.960 0.005 0.000 0.194 221 G HA3 -0.222 3.741 3.960 0.005 0.000 0.194 221 G C 0.780 175.812 174.900 0.219 0.000 0.999 221 G CA -0.203 44.948 45.100 0.085 0.000 0.669 221 G HN 0.325 nan 8.290 nan 0.000 0.482 222 W N 1.246 122.686 121.300 0.234 0.000 2.363 222 W HA 0.179 4.833 4.660 -0.010 0.000 0.296 222 W C 2.402 179.109 176.519 0.314 0.000 1.212 222 W CA 1.372 58.908 57.345 0.318 0.000 1.260 222 W CB 0.051 29.651 29.460 0.232 0.000 1.131 222 W HN 0.359 nan 8.180 nan 0.000 0.530 223 E N -0.004 120.449 120.200 0.422 0.000 2.085 223 E HA -0.294 4.059 4.350 0.005 0.000 0.194 223 E C 1.935 178.651 176.600 0.193 0.000 0.994 223 E CA 1.652 58.212 56.400 0.266 0.000 0.801 223 E CB -0.552 29.249 29.700 0.168 0.000 0.743 223 E HN 0.348 nan 8.360 nan 0.000 0.453 224 Q N -0.663 119.206 119.800 0.116 0.000 2.124 224 Q HA -0.185 4.159 4.340 0.005 0.000 0.202 224 Q C 1.877 177.980 176.000 0.171 0.000 0.977 224 Q CA 1.235 56.999 55.803 -0.064 0.000 0.850 224 Q CB -0.150 28.245 28.738 -0.572 0.000 0.901 224 Q HN 0.328 nan 8.270 nan 0.000 0.429 225 F N 0.921 121.107 119.950 0.394 0.000 2.113 225 F HA -0.155 4.373 4.527 0.002 0.000 0.297 225 F C 2.382 178.476 175.800 0.489 0.000 1.103 225 F CA 2.042 60.432 58.000 0.651 0.000 1.248 225 F CB -0.696 38.893 39.000 0.982 0.000 0.999 225 F HN 0.198 nan 8.300 nan 0.000 0.475 226 T N -2.805 111.959 114.554 0.349 0.000 2.951 226 T HA -0.121 4.232 4.350 0.005 0.000 0.268 226 T C 1.604 176.320 174.700 0.027 0.000 1.073 226 T CA 1.207 63.359 62.100 0.088 0.000 1.134 226 T CB -0.586 68.338 68.868 0.094 0.000 0.884 226 T HN 0.157 nan 8.240 nan 0.000 0.479 227 D N 2.193 122.632 120.400 0.064 0.000 2.123 227 D HA 0.001 4.644 4.640 0.005 0.000 0.196 227 D C 2.412 178.730 176.300 0.030 0.000 0.992 227 D CA 1.501 55.517 54.000 0.027 0.000 0.833 227 D CB -0.619 40.188 40.800 0.012 0.000 0.954 227 D HN 0.581 nan 8.370 nan 0.000 0.455 228 A N 0.390 123.229 122.820 0.031 0.000 1.969 228 A HA -0.107 4.216 4.320 0.005 0.000 0.218 228 A C 2.497 180.124 177.584 0.072 0.000 1.169 228 A CA 1.007 53.075 52.037 0.051 0.000 0.635 228 A CB -0.541 18.500 19.000 0.067 0.000 0.810 228 A HN 0.147 nan 8.150 nan 0.000 0.445 229 V N -0.472 119.439 119.914 -0.003 0.000 2.307 229 V HA -0.219 3.904 4.120 0.005 0.000 0.245 229 V C 2.554 178.773 176.094 0.208 0.000 1.045 229 V CA 1.981 64.358 62.300 0.128 0.000 1.024 229 V CB -0.867 31.003 31.823 0.080 0.000 0.651 229 V HN 0.359 nan 8.190 nan 0.000 0.449 230 V N -0.305 119.685 119.914 0.128 0.000 2.343 230 V HA -0.263 3.860 4.120 0.005 0.000 0.247 230 V C 2.688 178.848 176.094 0.110 0.000 1.051 230 V CA 2.395 64.779 62.300 0.140 0.000 1.036 230 V CB -0.678 31.179 31.823 0.057 0.000 0.654 230 V HN 0.607 nan 8.190 nan 0.000 0.451 231 S N -1.609 114.141 115.700 0.083 0.000 2.368 231 S HA -0.269 4.204 4.470 0.005 0.000 0.225 231 S C 1.655 176.309 174.600 0.089 0.000 1.030 231 S CA 1.925 60.157 58.200 0.054 0.000 0.999 231 S CB -0.460 62.768 63.200 0.047 0.000 0.844 231 S HN 0.713 nan 8.310 nan 0.000 0.459 232 W N 1.739 123.046 121.300 0.012 0.000 2.355 232 W HA -0.075 4.587 4.660 0.004 0.000 0.309 232 W C 1.862 178.377 176.519 -0.006 0.000 1.206 232 W CA 1.545 58.890 57.345 0.000 0.000 1.284 232 W CB -0.454 29.011 29.460 0.009 0.000 1.145 232 W HN 0.283 nan 8.180 nan 0.000 0.502 233 L N 0.534 121.962 121.223 0.341 0.000 2.042 233 L HA -0.288 4.055 4.340 0.005 0.000 0.210 233 L C 2.361 179.242 176.870 0.018 0.000 1.076 233 L CA 1.827 56.780 54.840 0.188 0.000 0.749 233 L CB -1.287 40.928 42.059 0.260 0.000 0.893 233 L HN 0.110 nan 8.230 nan 0.000 0.432 234 N N -0.235 118.482 118.700 0.029 0.000 2.094 234 N HA -0.229 4.514 4.740 0.005 0.000 0.191 234 N C 1.805 177.363 175.510 0.079 0.000 1.023 234 N CA 1.529 54.594 53.050 0.025 0.000 0.857 234 N CB 0.057 38.510 38.487 -0.056 0.000 1.013 234 N HN 0.296 nan 8.380 nan 0.000 0.426 235 Q N -1.153 118.572 119.800 -0.125 0.000 2.408 235 Q HA 0.158 4.502 4.340 0.005 0.000 0.205 235 Q C 0.232 176.009 176.000 -0.370 0.000 0.919 235 Q CA 0.492 56.169 55.803 -0.210 0.000 0.932 235 Q CB 0.261 28.865 28.738 -0.223 0.000 1.058 235 Q HN 0.497 nan 8.270 nan 0.000 0.517 236 N N -0.034 118.317 118.700 -0.583 0.000 2.194 236 N HA 0.028 4.772 4.740 0.005 0.000 0.231 236 N C -0.624 174.579 175.510 -0.512 0.000 1.247 236 N CA -0.047 52.511 53.050 -0.820 0.000 0.884 236 N CB 1.169 38.472 38.487 -1.972 0.000 1.146 236 N HN 0.057 nan 8.380 nan 0.000 0.516 237 S N -0.185 115.388 115.700 -0.212 0.000 2.671 237 S HA 0.571 5.044 4.470 0.005 0.000 0.277 237 S C -1.694 172.957 174.600 0.085 0.000 1.165 237 S CA -1.008 57.178 58.200 -0.025 0.000 0.822 237 S CB 1.973 65.205 63.200 0.054 0.000 1.150 237 S HN 0.179 nan 8.310 nan 0.000 0.479 238 N N -1.157 117.577 118.700 0.058 0.000 2.396 238 N HA 0.476 5.219 4.740 0.005 0.000 0.275 238 N C 0.464 175.958 175.510 -0.027 0.000 1.218 238 N CA -0.400 52.563 53.050 -0.145 0.000 0.812 238 N CB 1.173 39.548 38.487 -0.188 0.000 1.592 238 N HN 1.859 nan 8.380 nan 0.000 0.480 239 G N 0.308 109.035 108.800 -0.123 0.000 2.153 239 G HA2 -0.253 3.710 3.960 0.005 0.000 0.252 239 G HA3 -0.253 3.710 3.960 0.005 0.000 0.252 239 G C -0.022 175.018 174.900 0.233 0.000 0.994 239 G CA 0.476 45.587 45.100 0.018 0.000 0.698 239 G HN 0.537 nan 8.290 nan 0.000 0.521 240 L N -0.438 121.020 121.223 0.391 0.000 2.473 240 L HA 0.413 4.756 4.340 0.005 0.000 0.268 240 L C 0.888 177.869 176.870 0.185 0.000 1.215 240 L CA -0.520 54.409 54.840 0.148 0.000 0.823 240 L CB 0.822 42.769 42.059 -0.187 0.000 1.099 240 L HN -0.049 nan 8.230 nan 0.000 0.483 241 V N 2.002 121.923 119.914 0.012 0.000 2.347 241 V HA 0.293 4.416 4.120 0.005 0.000 0.280 241 V C -0.364 175.647 176.094 -0.138 0.000 1.021 241 V CA -0.341 61.989 62.300 0.049 0.000 0.847 241 V CB 0.923 32.757 31.823 0.018 0.000 0.990 241 V HN 0.323 nan 8.190 nan 0.000 0.444 242 F N 5.197 125.135 119.950 -0.019 0.000 2.410 242 F HA 0.549 5.078 4.527 0.004 0.000 0.349 242 F C 0.209 175.935 175.800 -0.124 0.000 1.117 242 F CA -0.508 57.445 58.000 -0.079 0.000 1.104 242 F CB 1.221 40.173 39.000 -0.080 0.000 1.122 242 F HN 0.224 nan 8.300 nan 0.000 0.483 243 L N 5.770 126.954 121.223 -0.065 0.000 2.276 243 L HA 0.455 4.798 4.340 0.005 0.000 0.286 243 L C -0.841 175.851 176.870 -0.296 0.000 1.024 243 L CA -0.494 54.220 54.840 -0.210 0.000 0.826 243 L CB 1.001 42.831 42.059 -0.382 0.000 1.211 243 L HN 0.491 nan 8.230 nan 0.000 0.422 244 L N 3.178 124.379 121.223 -0.037 0.000 2.301 244 L HA 0.383 4.726 4.340 0.005 0.000 0.278 244 L C -1.114 175.945 176.870 0.315 0.000 1.022 244 L CA -0.399 54.481 54.840 0.066 0.000 0.854 244 L CB 0.885 42.999 42.059 0.092 0.000 1.226 244 L HN 0.523 nan 8.230 nan 0.000 0.429 245 W N 3.460 124.852 121.300 0.154 0.000 2.294 245 W HA 0.652 5.312 4.660 0.001 0.000 0.314 245 W C 0.737 177.357 176.519 0.169 0.000 1.044 245 W CA -0.814 56.606 57.345 0.126 0.000 1.284 245 W CB 1.080 30.557 29.460 0.029 0.000 1.231 245 W HN 0.690 nan 8.180 nan 0.000 0.419 246 G N 1.433 110.448 108.800 0.358 0.000 2.746 246 G HA2 -0.187 3.776 3.960 0.005 0.000 0.685 246 G HA3 -0.187 3.776 3.960 0.005 0.000 0.685 246 G C 0.823 175.867 174.900 0.239 0.000 1.350 246 G CA -0.228 45.050 45.100 0.296 0.000 0.837 246 G HN 0.728 nan 8.290 nan 0.000 0.564 247 S N -0.737 115.075 115.700 0.187 0.000 2.382 247 S HA -0.193 4.280 4.470 0.005 0.000 0.228 247 S C 1.976 176.663 174.600 0.145 0.000 1.027 247 S CA 2.219 60.503 58.200 0.139 0.000 0.991 247 S CB -0.416 62.848 63.200 0.107 0.000 0.823 247 S HN 1.375 nan 8.310 nan 0.000 0.469 248 Y N 2.476 122.818 120.300 0.070 0.000 2.145 248 Y HA 0.033 4.584 4.550 0.002 0.000 0.286 248 Y C 2.694 178.625 175.900 0.053 0.000 1.145 248 Y CA 1.247 59.377 58.100 0.051 0.000 1.148 248 Y CB -0.822 37.665 38.460 0.045 0.000 0.981 248 Y HN 0.352 nan 8.280 nan 0.000 0.507 249 A N -0.016 122.971 122.820 0.280 0.000 1.930 249 A HA -0.212 4.111 4.320 0.005 0.000 0.217 249 A C 2.048 179.664 177.584 0.054 0.000 1.175 249 A CA 1.732 53.870 52.037 0.167 0.000 0.627 249 A CB -0.699 18.426 19.000 0.208 0.000 0.815 249 A HN 0.655 nan 8.150 nan 0.000 0.443 250 Q N -0.481 119.364 119.800 0.075 0.000 2.096 250 Q HA -0.208 4.135 4.340 0.005 0.000 0.204 250 Q C 2.182 178.163 176.000 -0.032 0.000 0.982 250 Q CA 1.906 57.729 55.803 0.033 0.000 0.850 250 Q CB -0.207 28.568 28.738 0.062 0.000 0.901 250 Q HN 0.732 nan 8.270 nan 0.000 0.422 251 K N 1.248 121.607 120.400 -0.068 0.000 2.057 251 K HA -0.202 4.121 4.320 0.005 0.000 0.207 251 K C 2.023 178.534 176.600 -0.149 0.000 1.049 251 K CA 1.355 57.572 56.287 -0.118 0.000 0.931 251 K CB -0.006 32.396 32.500 -0.164 0.000 0.714 251 K HN -0.049 nan 8.250 nan 0.000 0.440 252 K N -0.561 119.727 120.400 -0.187 0.000 2.209 252 K HA -0.074 4.249 4.320 0.005 0.000 0.204 252 K C 1.404 177.930 176.600 -0.123 0.000 1.048 252 K CA 1.407 57.596 56.287 -0.163 0.000 0.940 252 K CB -0.058 32.352 32.500 -0.150 0.000 0.729 252 K HN 0.320 nan 8.250 nan 0.000 0.451 253 G N -0.026 108.704 108.800 -0.117 0.000 3.434 253 G HA2 -0.048 3.915 3.960 0.005 0.000 0.258 253 G HA3 -0.048 3.915 3.960 0.005 0.000 0.258 253 G C 1.004 175.801 174.900 -0.172 0.000 1.128 253 G CA 0.217 45.213 45.100 -0.174 0.000 0.792 253 G HN 0.350 nan 8.290 nan 0.000 0.539 254 S N 0.175 115.799 115.700 -0.126 0.000 2.419 254 S HA 0.096 4.569 4.470 0.005 0.000 0.233 254 S C 2.158 176.692 174.600 -0.110 0.000 1.016 254 S CA 1.207 59.347 58.200 -0.101 0.000 0.974 254 S CB -0.035 63.117 63.200 -0.080 0.000 0.786 254 S HN 0.431 nan 8.310 nan 0.000 0.492 255 A N 0.442 123.185 122.820 -0.129 0.000 2.308 255 A HA 0.501 4.824 4.320 0.005 0.000 0.217 255 A C 0.626 178.118 177.584 -0.153 0.000 1.216 255 A CA -0.569 51.398 52.037 -0.118 0.000 0.864 255 A CB -0.496 18.446 19.000 -0.096 0.000 0.902 255 A HN 0.547 nan 8.150 nan 0.000 0.499 256 I N 1.398 121.826 120.570 -0.236 0.000 2.752 256 I HA -0.071 4.102 4.170 0.005 0.000 0.289 256 I C 0.195 176.220 176.117 -0.154 0.000 1.197 256 I CA 0.010 61.124 61.300 -0.311 0.000 1.432 256 I CB 0.390 38.026 38.000 -0.605 0.000 1.359 256 I HN 0.132 nan 8.210 nan 0.000 0.571 257 D N 6.886 127.245 120.400 -0.068 0.000 2.348 257 D HA 0.020 4.663 4.640 0.005 0.000 0.259 257 D C 1.022 177.307 176.300 -0.026 0.000 1.296 257 D CA 0.162 54.142 54.000 -0.034 0.000 0.931 257 D CB 0.531 41.323 40.800 -0.013 0.000 1.067 257 D HN 0.378 nan 8.370 nan 0.000 0.503 258 R N 2.676 123.147 120.500 -0.047 0.000 2.323 258 R HA 0.038 4.381 4.340 0.005 0.000 0.198 258 R C 1.597 177.857 176.300 -0.066 0.000 0.988 258 R CA 0.370 56.445 56.100 -0.042 0.000 1.041 258 R CB 0.501 30.782 30.300 -0.033 0.000 0.926 258 R HN 0.329 nan 8.270 nan 0.000 0.476 259 K N 0.095 120.447 120.400 -0.080 0.000 2.305 259 K HA -0.056 4.267 4.320 0.005 0.000 0.199 259 K C 1.838 178.341 176.600 -0.162 0.000 1.047 259 K CA 0.680 56.906 56.287 -0.101 0.000 0.976 259 K CB 0.219 32.669 32.500 -0.084 0.000 0.765 259 K HN 0.075 nan 8.250 nan 0.000 0.474 260 R N -0.126 120.250 120.500 -0.207 0.000 2.225 260 R HA 0.047 4.390 4.340 0.005 0.000 0.194 260 R C 0.202 176.140 176.300 -0.603 0.000 0.957 260 R CA 0.325 56.193 56.100 -0.388 0.000 1.042 260 R CB 0.604 30.658 30.300 -0.411 0.000 1.004 260 R HN 0.098 nan 8.270 nan 0.000 0.509 261 H N -0.779 118.210 119.070 -0.135 0.000 2.894 261 H HA 0.312 4.872 4.556 0.006 0.000 0.368 261 H C -0.821 174.411 175.328 -0.161 0.000 1.181 261 H CA -0.753 55.234 56.048 -0.101 0.000 1.146 261 H CB 1.326 31.196 29.762 0.181 0.000 1.839 261 H HN 0.161 nan 8.280 nan 0.000 0.557 262 H N 0.669 119.884 119.070 0.243 0.000 2.487 262 H HA 0.357 4.916 4.556 0.005 0.000 0.333 262 H C -0.328 175.101 175.328 0.169 0.000 1.114 262 H CA -0.492 55.636 56.048 0.134 0.000 1.310 262 H CB 1.799 31.603 29.762 0.070 0.000 1.462 262 H HN 0.103 nan 8.280 nan 0.000 0.516 263 V N 4.964 124.996 119.914 0.196 0.000 2.577 263 V HA 0.287 4.410 4.120 0.005 0.000 0.303 263 V C -0.129 175.986 176.094 0.034 0.000 1.042 263 V CA -0.661 61.712 62.300 0.121 0.000 0.872 263 V CB 2.115 33.968 31.823 0.050 0.000 0.998 263 V HN 0.501 nan 8.190 nan 0.000 0.423 264 L N 4.686 125.884 121.223 -0.041 0.000 2.346 264 L HA 0.690 5.033 4.340 0.005 0.000 0.274 264 L C -0.520 176.357 176.870 0.012 0.000 1.007 264 L CA -0.498 54.244 54.840 -0.162 0.000 0.818 264 L CB 2.168 43.851 42.059 -0.627 0.000 1.284 264 L HN 0.621 nan 8.230 nan 0.000 0.424 265 Q N 1.535 121.434 119.800 0.165 0.000 2.347 265 Q HA 0.706 5.049 4.340 0.005 0.000 0.271 265 Q C -0.895 175.306 176.000 0.335 0.000 1.064 265 Q CA -0.589 55.381 55.803 0.278 0.000 0.800 265 Q CB 3.280 32.107 28.738 0.149 0.000 1.304 265 Q HN 0.616 nan 8.270 nan 0.000 0.438 266 T N -0.603 114.149 114.554 0.330 0.000 2.648 266 T HA 0.685 5.038 4.350 0.005 0.000 0.304 266 T C -1.447 173.341 174.700 0.147 0.000 1.312 266 T CA -0.009 62.166 62.100 0.126 0.000 1.023 266 T CB 1.119 69.886 68.868 -0.168 0.000 1.612 266 T HN 0.683 nan 8.240 nan 0.000 0.487 267 A N 1.184 124.044 122.820 0.066 0.000 2.366 267 A HA 0.445 4.768 4.320 0.005 0.000 0.249 267 A C 0.244 177.885 177.584 0.094 0.000 1.084 267 A CA -0.179 51.912 52.037 0.090 0.000 0.794 267 A CB -0.260 18.762 19.000 0.038 0.000 1.034 267 A HN 0.847 nan 8.150 nan 0.000 0.491 268 H N 2.100 121.180 119.070 0.017 0.000 2.897 268 H HA 0.089 4.653 4.556 0.013 0.000 0.347 268 H C -1.607 173.491 175.328 -0.383 0.000 1.068 268 H CA -0.852 55.167 56.048 -0.048 0.000 1.426 268 H CB 1.222 31.001 29.762 0.027 0.000 1.410 268 H HN 0.342 nan 8.280 nan 0.000 0.597 269 P HA -0.081 nan 4.420 nan 0.000 0.242 269 P C 0.488 177.444 177.300 -0.573 0.000 1.197 269 P CA 0.171 62.469 63.100 -1.337 0.000 0.765 269 P CB -0.014 30.466 31.700 -2.033 0.000 0.936 270 S N 1.392 117.094 115.700 0.002 0.000 2.558 270 S HA 0.021 4.494 4.470 0.005 0.000 0.291 270 S C -1.193 173.356 174.600 -0.084 0.000 1.306 270 S CA -0.614 57.614 58.200 0.047 0.000 1.056 270 S CB 0.097 63.359 63.200 0.103 0.000 0.836 270 S HN -0.087 nan 8.310 nan 0.000 0.504 271 P HA -0.135 nan 4.420 nan 0.000 0.217 271 P C 1.383 178.693 177.300 0.016 0.000 1.151 271 P CA 1.334 64.424 63.100 -0.016 0.000 0.849 271 P CB -0.029 31.690 31.700 0.032 0.000 0.787 272 L N -1.118 120.113 121.223 0.014 0.000 2.201 272 L HA -0.126 4.218 4.340 0.005 0.000 0.212 272 L C 2.045 178.930 176.870 0.025 0.000 1.105 272 L CA 1.931 56.786 54.840 0.025 0.000 0.775 272 L CB -0.674 41.392 42.059 0.012 0.000 0.913 272 L HN 0.143 nan 8.230 nan 0.000 0.440 273 S N -2.969 112.730 115.700 -0.002 0.000 2.526 273 S HA 0.017 4.490 4.470 0.005 0.000 0.220 273 S C 1.596 176.159 174.600 -0.061 0.000 1.017 273 S CA 0.049 58.249 58.200 -0.001 0.000 0.930 273 S CB 0.222 63.437 63.200 0.025 0.000 0.856 273 S HN 0.091 nan 8.310 nan 0.000 0.497 274 V N 1.043 120.851 119.914 -0.178 0.000 2.469 274 V HA -0.102 4.021 4.120 0.005 0.000 0.251 274 V C 1.347 177.217 176.094 -0.374 0.000 1.064 274 V CA 1.612 63.639 62.300 -0.456 0.000 1.066 274 V CB -0.638 30.678 31.823 -0.845 0.000 0.667 274 V HN 0.715 nan 8.190 nan 0.000 0.461 275 Y N -0.163 120.095 120.300 -0.070 0.000 2.462 275 Y HA 0.247 4.800 4.550 0.004 0.000 0.293 275 Y C 1.955 177.875 175.900 0.033 0.000 1.195 275 Y CA 0.053 58.187 58.100 0.056 0.000 1.276 275 Y CB 0.157 38.687 38.460 0.116 0.000 1.082 275 Y HN 0.159 nan 8.280 nan 0.000 0.514 276 R N -0.480 120.086 120.500 0.111 0.000 2.480 276 R HA 0.273 4.616 4.340 0.005 0.000 0.277 276 R C 1.084 177.410 176.300 0.043 0.000 1.008 276 R CA 0.621 56.767 56.100 0.078 0.000 1.090 276 R CB 0.344 30.680 30.300 0.061 0.000 1.234 276 R HN 0.456 nan 8.270 nan 0.000 0.549 277 G N 0.066 108.878 108.800 0.020 0.000 3.211 277 G HA2 -0.280 3.683 3.960 0.005 0.000 0.202 277 G HA3 -0.280 3.683 3.960 0.005 0.000 0.202 277 G C 0.495 175.314 174.900 -0.135 0.000 1.035 277 G CA -0.405 44.676 45.100 -0.032 0.000 0.846 277 G HN 0.265 nan 8.290 nan 0.000 0.464 278 F N 1.732 121.480 119.950 -0.337 0.000 2.102 278 F HA 0.395 4.927 4.527 0.008 0.000 0.298 278 F C 1.097 176.642 175.800 -0.425 0.000 1.105 278 F CA 0.833 58.507 58.000 -0.543 0.000 1.239 278 F CB -0.094 38.469 39.000 -0.727 0.000 0.991 278 F HN 0.072 nan 8.300 nan 0.000 0.474 279 F N 0.818 120.635 119.950 -0.222 0.000 2.541 279 F HA 0.294 4.826 4.527 0.009 0.000 0.378 279 F C 1.374 177.022 175.800 -0.253 0.000 1.068 279 F CA 0.342 58.163 58.000 -0.297 0.000 1.199 279 F CB 0.358 39.103 39.000 -0.425 0.000 1.091 279 F HN 0.311 nan 8.300 nan 0.000 0.555 280 G N 1.364 110.126 108.800 -0.063 0.000 2.175 280 G HA2 -0.371 3.593 3.960 0.005 0.000 0.244 280 G HA3 -0.371 3.593 3.960 0.005 0.000 0.244 280 G C 1.063 175.851 174.900 -0.188 0.000 0.982 280 G CA 0.124 45.165 45.100 -0.100 0.000 0.641 280 G HN 0.929 nan 8.290 nan 0.000 0.527 281 C N -0.047 119.027 119.300 -0.377 0.000 2.432 281 C HA 0.381 4.844 4.460 0.005 0.000 0.280 281 C C 1.901 176.717 174.990 -0.290 0.000 1.353 281 C CA 1.125 59.873 59.018 -0.450 0.000 1.766 281 C CB -0.878 26.286 27.740 -0.960 0.000 1.924 281 C HN 0.791 nan 8.230 nan 0.000 0.509 282 R N -0.320 119.993 120.500 -0.312 0.000 3.516 282 R HA -0.205 4.138 4.340 0.005 0.000 0.271 282 R C 0.421 176.628 176.300 -0.155 0.000 1.098 282 R CA 0.804 56.801 56.100 -0.171 0.000 0.732 282 R CB -2.349 27.899 30.300 -0.086 0.000 1.152 282 R HN 0.695 nan 8.270 nan 0.000 0.455 283 H N -0.785 117.949 119.070 -0.560 0.000 2.456 283 H HA -0.070 4.489 4.556 0.005 0.000 0.296 283 H C 1.599 176.524 175.328 -0.672 0.000 1.079 283 H CA 1.714 57.395 56.048 -0.612 0.000 1.322 283 H CB -0.118 29.227 29.762 -0.695 0.000 1.388 283 H HN 0.350 nan 8.280 nan 0.000 0.538 284 F N 0.085 119.840 119.950 -0.326 0.000 2.149 284 F HA -0.132 4.398 4.527 0.004 0.000 0.294 284 F C 2.769 178.479 175.800 -0.149 0.000 1.095 284 F CA 1.023 58.643 58.000 -0.634 0.000 1.276 284 F CB -0.589 37.629 39.000 -1.303 0.000 1.023 284 F HN 0.118 nan 8.300 nan 0.000 0.480 285 S N 0.390 116.120 115.700 0.050 0.000 2.368 285 S HA -0.171 4.302 4.470 0.005 0.000 0.224 285 S C 1.849 176.480 174.600 0.051 0.000 1.029 285 S CA 0.971 59.225 58.200 0.091 0.000 0.988 285 S CB -0.579 62.651 63.200 0.049 0.000 0.838 285 S HN 0.338 nan 8.310 nan 0.000 0.462 286 K N 0.806 121.197 120.400 -0.015 0.000 2.057 286 K HA -0.044 4.279 4.320 0.005 0.000 0.207 286 K C 2.388 178.954 176.600 -0.056 0.000 1.049 286 K CA 1.719 57.976 56.287 -0.050 0.000 0.931 286 K CB -0.656 31.790 32.500 -0.088 0.000 0.714 286 K HN 0.394 nan 8.250 nan 0.000 0.440 287 T N 1.414 115.952 114.554 -0.025 0.000 2.720 287 T HA -0.121 4.232 4.350 0.005 0.000 0.268 287 T C 1.546 176.276 174.700 0.050 0.000 1.037 287 T CA 1.447 63.560 62.100 0.023 0.000 1.144 287 T CB -0.251 68.721 68.868 0.173 0.000 0.864 287 T HN 0.201 nan 8.240 nan 0.000 0.444 288 N N 0.657 119.436 118.700 0.132 0.000 2.244 288 N HA -0.065 4.678 4.740 0.005 0.000 0.183 288 N C 1.908 177.426 175.510 0.014 0.000 1.016 288 N CA 0.864 53.965 53.050 0.085 0.000 0.866 288 N CB -0.319 38.255 38.487 0.146 0.000 0.980 288 N HN 0.409 nan 8.380 nan 0.000 0.430 289 E N 0.900 121.098 120.200 -0.004 0.000 2.072 289 E HA 0.002 4.355 4.350 0.005 0.000 0.191 289 E C 1.958 178.500 176.600 -0.096 0.000 0.985 289 E CA 0.721 57.099 56.400 -0.036 0.000 0.801 289 E CB -0.220 29.461 29.700 -0.032 0.000 0.750 289 E HN 0.294 nan 8.360 nan 0.000 0.452 290 L N -0.114 121.003 121.223 -0.176 0.000 2.093 290 L HA -0.136 4.207 4.340 0.005 0.000 0.208 290 L C 2.464 179.164 176.870 -0.283 0.000 1.085 290 L CA 0.785 55.383 54.840 -0.402 0.000 0.755 290 L CB -0.429 41.239 42.059 -0.652 0.000 0.904 290 L HN 0.197 nan 8.230 nan 0.000 0.435 291 L N -0.692 120.455 121.223 -0.127 0.000 2.042 291 L HA -0.266 4.077 4.340 0.005 0.000 0.210 291 L C 2.671 179.533 176.870 -0.013 0.000 1.076 291 L CA 1.299 56.118 54.840 -0.034 0.000 0.749 291 L CB -0.454 41.592 42.059 -0.022 0.000 0.893 291 L HN 0.318 nan 8.230 nan 0.000 0.432 292 Q N -0.018 119.767 119.800 -0.025 0.000 2.096 292 Q HA -0.223 4.120 4.340 0.005 0.000 0.204 292 Q C 2.189 178.190 176.000 0.002 0.000 0.982 292 Q CA 1.587 57.384 55.803 -0.009 0.000 0.850 292 Q CB 0.056 28.788 28.738 -0.009 0.000 0.901 292 Q HN 0.384 nan 8.270 nan 0.000 0.422 293 K N -0.478 119.918 120.400 -0.007 0.000 2.211 293 K HA -0.031 4.292 4.320 0.005 0.000 0.203 293 K C 1.735 178.386 176.600 0.085 0.000 1.050 293 K CA 1.067 57.374 56.287 0.033 0.000 0.945 293 K CB 0.121 32.642 32.500 0.034 0.000 0.732 293 K HN -0.001 nan 8.250 nan 0.000 0.451 294 S N -0.121 115.646 115.700 0.112 0.000 2.603 294 S HA 0.068 4.541 4.470 0.005 0.000 0.220 294 S C 0.946 175.577 174.600 0.051 0.000 0.967 294 S CA 0.570 58.842 58.200 0.119 0.000 0.920 294 S CB 0.464 63.768 63.200 0.174 0.000 0.773 294 S HN 0.582 nan 8.310 nan 0.000 0.529 295 G N 2.087 110.907 108.800 0.033 0.000 2.221 295 G HA2 -0.259 3.704 3.960 0.005 0.000 0.265 295 G HA3 -0.259 3.704 3.960 0.005 0.000 0.265 295 G C -0.255 174.653 174.900 0.014 0.000 1.041 295 G CA 0.100 45.211 45.100 0.018 0.000 0.807 295 G HN 0.469 nan 8.290 nan 0.000 0.502 296 K N -0.260 120.149 120.400 0.014 0.000 2.328 296 K HA 0.516 4.839 4.320 0.005 0.000 0.246 296 K C 0.105 176.703 176.600 -0.004 0.000 0.955 296 K CA -1.162 55.129 56.287 0.006 0.000 0.817 296 K CB 1.598 34.105 32.500 0.011 0.000 1.208 296 K HN -0.054 nan 8.250 nan 0.000 0.432 297 K N 2.564 122.958 120.400 -0.010 0.000 2.295 297 K HA 0.199 4.522 4.320 0.005 0.000 0.270 297 K C -2.166 174.410 176.600 -0.040 0.000 1.011 297 K CA -1.566 54.710 56.287 -0.019 0.000 0.953 297 K CB 0.196 32.686 32.500 -0.017 0.000 0.956 297 K HN 0.464 nan 8.250 nan 0.000 0.477 298 P HA 0.175 nan 4.420 nan 0.000 0.274 298 P C -0.077 177.126 177.300 -0.161 0.000 1.246 298 P CA -0.502 62.553 63.100 -0.075 0.000 0.795 298 P CB 0.547 32.228 31.700 -0.031 0.000 1.006 299 I N 1.495 121.876 120.570 -0.316 0.000 2.496 299 I HA 0.053 4.226 4.170 0.005 0.000 0.285 299 I C 0.876 176.671 176.117 -0.535 0.000 1.080 299 I CA 0.088 61.036 61.300 -0.586 0.000 1.404 299 I CB -0.517 36.722 38.000 -1.268 0.000 1.403 299 I HN 0.342 nan 8.210 nan 0.000 0.539 300 D N 5.959 126.170 120.400 -0.315 0.000 2.422 300 D HA 0.064 4.707 4.640 0.005 0.000 0.227 300 D C 0.724 176.997 176.300 -0.044 0.000 1.190 300 D CA -0.272 53.661 54.000 -0.111 0.000 0.905 300 D CB 0.228 41.032 40.800 0.006 0.000 1.034 300 D HN 0.369 nan 8.370 nan 0.000 0.507 301 W N 2.911 124.285 121.300 0.123 0.000 2.468 301 W HA -0.030 4.633 4.660 0.005 0.000 0.262 301 W C 1.874 178.759 176.519 0.609 0.000 1.241 301 W CA 0.104 57.564 57.345 0.191 0.000 1.232 301 W CB 0.147 29.584 29.460 -0.039 0.000 1.124 301 W HN 0.342 nan 8.180 nan 0.000 0.597 302 K N 0.501 121.245 120.400 0.573 0.000 2.418 302 K HA -0.060 4.263 4.320 0.005 0.000 0.195 302 K C 0.679 177.425 176.600 0.244 0.000 1.035 302 K CA 0.356 56.856 56.287 0.355 0.000 1.003 302 K CB -0.059 32.532 32.500 0.152 0.000 0.793 302 K HN 0.090 nan 8.250 nan 0.000 0.494 303 E N 2.332 122.707 120.200 0.291 0.000 1.802 303 E HA 0.109 4.462 4.350 0.005 0.000 0.265 303 E C -0.868 175.879 176.600 0.246 0.000 1.168 303 E CA -0.094 56.431 56.400 0.209 0.000 1.033 303 E CB -0.076 29.721 29.700 0.162 0.000 1.095 303 E HN 0.133 nan 8.360 nan 0.000 0.436 304 L N 0.000 121.324 121.223 0.169 0.000 2.949 304 L HA 0.000 4.343 4.340 0.005 0.000 0.249 304 L CA 0.000 54.924 54.840 0.140 0.000 0.813 304 L CB 0.000 42.080 42.059 0.035 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502