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 1kn9_1_D DATA FIRST_RESID 78 DATA SEQUENCE SFIYEPFQIP SGSMMPTLLI GDFILVEKFX XXXXXXXXXX XXXXXXXPKR DATA SEQUENCE GDIVVFKYXE DPKLDYIKRA VGLPGDKVTY DPVSKELTIQ PGCSSGQAXX DATA SEQUENCE NALPVTYSNV EPSDFVQTFS RRXXXEATSG FFEVPKNETK ENGIRLSERK DATA SEQUENCE ETLGDVTHRI LTVPIAQDQV GMYYQQPGQQ LATWIVPPGQ YFMMGDNRDN DATA SEQUENCE SADSRYWGFV PEANLVGRAT AIWMSFDXXX XXXXXGLRLS RIGGIH 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 78 S HA 0.000 nan 4.470 nan 0.000 0.327 78 S C 0.000 174.405 174.600 -0.324 0.000 1.055 78 S CA 0.000 58.001 58.200 -0.332 0.000 1.107 78 S CB 0.000 63.083 63.200 -0.194 0.000 0.593 79 F N 1.933 121.882 119.950 -0.002 0.000 2.421 79 F HA 0.549 5.076 4.527 -0.000 0.000 0.358 79 F C 0.443 176.225 175.800 -0.029 0.000 1.115 79 F CA -1.144 56.827 58.000 -0.049 0.000 1.160 79 F CB 1.018 39.973 39.000 -0.074 0.000 1.123 79 F HN 0.514 nan 8.300 nan 0.000 0.508 80 I N 4.862 125.495 120.570 0.106 0.000 2.339 80 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 80 I C -1.202 174.923 176.117 0.014 0.000 0.994 80 I CA -0.780 60.578 61.300 0.096 0.000 1.191 80 I CB 0.624 38.670 38.000 0.077 0.000 1.343 80 I HN 0.439 nan 8.210 nan 0.000 0.458 81 Y N 6.639 126.897 120.300 -0.070 0.000 2.585 81 Y HA 0.164 4.714 4.550 -0.000 0.000 0.354 81 Y C 0.522 176.458 175.900 0.060 0.000 1.024 81 Y CA -0.720 57.271 58.100 -0.182 0.000 1.321 81 Y CB 0.223 38.202 38.460 -0.802 0.000 1.151 81 Y HN 0.464 nan 8.280 nan 0.000 0.525 82 E N 6.245 126.678 120.200 0.389 0.000 2.498 82 E HA -0.055 4.295 4.350 -0.000 0.000 0.252 82 E C -1.601 175.353 176.600 0.591 0.000 1.025 82 E CA -1.486 55.157 56.400 0.406 0.000 0.938 82 E CB 0.577 30.469 29.700 0.319 0.000 0.947 82 E HN 0.475 nan 8.360 nan 0.000 0.478 83 P HA -0.053 nan 4.420 nan 0.000 0.229 83 P C -0.145 177.169 177.300 0.022 0.000 1.160 83 P CA 0.622 63.803 63.100 0.134 0.000 0.777 83 P CB 0.289 31.831 31.700 -0.263 0.000 0.814 84 F N 1.414 121.570 119.950 0.344 0.000 2.427 84 F HA 0.303 4.830 4.527 -0.000 0.000 0.346 84 F C 1.161 176.858 175.800 -0.172 0.000 1.120 84 F CA -1.223 56.870 58.000 0.155 0.000 1.033 84 F CB 0.996 40.020 39.000 0.041 0.000 1.126 84 F HN -0.181 nan 8.300 nan 0.000 0.462 85 Q N 2.164 121.677 119.800 -0.479 0.000 2.428 85 Q HA 0.234 4.574 4.340 -0.000 0.000 0.276 85 Q C -0.393 175.346 176.000 -0.435 0.000 1.059 85 Q CA -0.218 54.977 55.803 -1.014 0.000 0.923 85 Q CB 0.875 28.993 28.738 -1.033 0.000 1.283 85 Q HN 0.630 nan 8.270 nan 0.000 0.447 86 I N 4.284 124.605 120.570 -0.416 0.000 2.587 86 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 86 I C -1.231 174.734 176.117 -0.254 0.000 1.134 86 I CA -1.358 59.777 61.300 -0.276 0.000 1.410 86 I CB 0.847 38.698 38.000 -0.248 0.000 1.392 86 I HN 0.771 nan 8.210 nan 0.000 0.545 87 P HA -0.032 nan 4.420 nan 0.000 0.222 87 P C 0.300 177.493 177.300 -0.178 0.000 1.157 87 P CA 0.543 63.523 63.100 -0.199 0.000 0.816 87 P CB 0.328 31.904 31.700 -0.207 0.000 0.813 88 S N -1.378 114.206 115.700 -0.192 0.000 2.704 88 S HA 0.628 5.098 4.470 -0.000 0.000 0.305 88 S C 1.067 175.572 174.600 -0.158 0.000 1.107 88 S CA -0.180 57.933 58.200 -0.146 0.000 0.993 88 S CB 1.233 64.344 63.200 -0.148 0.000 1.110 88 S HN 0.025 nan 8.310 nan 0.000 0.534 89 G N 0.241 108.963 108.800 -0.130 0.000 3.337 89 G HA2 0.131 4.091 3.960 -0.000 0.000 0.246 89 G HA3 0.131 4.091 3.960 -0.000 0.000 0.246 89 G C 1.108 175.830 174.900 -0.296 0.000 1.131 89 G CA 0.278 45.194 45.100 -0.306 0.000 0.773 89 G HN 1.008 nan 8.290 nan 0.000 0.544 90 S N -0.080 115.529 115.700 -0.151 0.000 2.493 90 S HA -0.013 4.457 4.470 -0.000 0.000 0.243 90 S C 1.785 176.320 174.600 -0.109 0.000 0.991 90 S CA 0.753 58.899 58.200 -0.091 0.000 0.957 90 S CB -0.162 63.033 63.200 -0.008 0.000 0.756 90 S HN 0.149 nan 8.310 nan 0.000 0.521 91 M N 0.409 119.914 119.600 -0.160 0.000 2.346 91 M HA 0.439 4.919 4.480 -0.000 0.000 0.280 91 M C 0.058 176.248 176.300 -0.185 0.000 1.075 91 M CA -0.035 55.179 55.300 -0.142 0.000 0.989 91 M CB -0.473 32.053 32.600 -0.123 0.000 1.447 91 M HN 0.376 nan 8.290 nan 0.000 0.511 92 M N 2.548 121.973 119.600 -0.291 0.000 2.252 92 M HA -0.013 4.466 4.480 -0.000 0.000 0.329 92 M C -1.184 174.992 176.300 -0.206 0.000 1.101 92 M CA -0.157 54.916 55.300 -0.378 0.000 1.117 92 M CB 0.220 32.406 32.600 -0.691 0.000 1.563 92 M HN -0.136 nan 8.290 nan 0.000 0.445 93 P HA 0.072 nan 4.420 nan 0.000 0.261 93 P C 0.605 177.866 177.300 -0.065 0.000 1.268 93 P CA 0.529 63.564 63.100 -0.108 0.000 0.833 93 P CB 0.033 31.838 31.700 0.175 0.000 1.231 94 T N 0.436 114.943 114.554 -0.077 0.000 2.652 94 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 94 T C 0.722 175.363 174.700 -0.099 0.000 1.039 94 T CA 1.107 63.157 62.100 -0.084 0.000 1.153 94 T CB -0.280 68.526 68.868 -0.103 0.000 0.863 94 T HN 0.009 nan 8.240 nan 0.000 0.428 95 L N 0.822 121.965 121.223 -0.135 0.000 2.362 95 L HA 0.557 4.897 4.340 -0.000 0.000 0.275 95 L C -0.704 176.041 176.870 -0.209 0.000 0.998 95 L CA -0.509 54.243 54.840 -0.148 0.000 0.820 95 L CB 1.680 43.655 42.059 -0.140 0.000 1.270 95 L HN 0.152 nan 8.230 nan 0.000 0.415 96 L N 3.439 124.542 121.223 -0.199 0.000 2.333 96 L HA 0.571 4.910 4.340 -0.000 0.000 0.269 96 L C -0.070 176.668 176.870 -0.220 0.000 1.010 96 L CA -0.953 53.741 54.840 -0.244 0.000 0.818 96 L CB 2.008 43.952 42.059 -0.192 0.000 1.306 96 L HN 0.379 nan 8.230 nan 0.000 0.430 97 I N 1.949 122.387 120.570 -0.220 0.000 2.741 97 I HA 0.036 4.206 4.170 -0.000 0.000 0.288 97 I C 1.216 177.216 176.117 -0.195 0.000 1.192 97 I CA 1.317 62.499 61.300 -0.197 0.000 1.426 97 I CB 0.250 38.162 38.000 -0.148 0.000 1.367 97 I HN 0.998 nan 8.210 nan 0.000 0.563 98 G N 4.046 112.688 108.800 -0.263 0.000 2.238 98 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 98 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 98 G C 0.036 174.717 174.900 -0.364 0.000 0.996 98 G CA -0.547 44.391 45.100 -0.271 0.000 0.632 98 G HN 0.552 nan 8.290 nan 0.000 0.503 99 D N 0.074 120.275 120.400 -0.332 0.000 2.362 99 D HA 0.559 5.199 4.640 -0.000 0.000 0.242 99 D C -0.285 175.709 176.300 -0.509 0.000 1.132 99 D CA 0.441 54.275 54.000 -0.278 0.000 0.907 99 D CB 0.539 41.229 40.800 -0.183 0.000 1.195 99 D HN 0.092 nan 8.370 nan 0.000 0.429 100 F N 1.347 121.094 119.950 -0.337 0.000 2.460 100 F HA 0.342 4.869 4.527 -0.000 0.000 0.341 100 F C 0.576 176.218 175.800 -0.263 0.000 1.130 100 F CA -1.008 56.755 58.000 -0.394 0.000 0.962 100 F CB 0.873 39.282 39.000 -0.985 0.000 1.171 100 F HN 0.115 nan 8.300 nan 0.000 0.436 101 I N 2.066 122.710 120.570 0.123 0.000 2.664 101 I HA 0.524 4.694 4.170 -0.000 0.000 0.308 101 I C -1.121 175.178 176.117 0.304 0.000 0.984 101 I CA -0.881 60.517 61.300 0.163 0.000 1.213 101 I CB 1.949 39.980 38.000 0.050 0.000 1.379 101 I HN 0.477 nan 8.210 nan 0.000 0.501 102 L N 5.579 126.887 121.223 0.141 0.000 2.272 102 L HA 0.589 4.929 4.340 -0.000 0.000 0.289 102 L C -1.001 175.833 176.870 -0.061 0.000 1.032 102 L CA -0.591 54.177 54.840 -0.120 0.000 0.810 102 L CB 1.566 43.404 42.059 -0.368 0.000 1.205 102 L HN 0.537 nan 8.230 nan 0.000 0.422 103 V N 4.762 124.661 119.914 -0.025 0.000 2.555 103 V HA 0.331 4.451 4.120 -0.000 0.000 0.302 103 V C -0.068 176.095 176.094 0.115 0.000 1.038 103 V CA -0.739 61.588 62.300 0.046 0.000 0.887 103 V CB 1.876 33.727 31.823 0.046 0.000 0.991 103 V HN 0.739 nan 8.190 nan 0.000 0.434 104 E N 3.949 124.243 120.200 0.157 0.000 2.035 104 E HA 0.246 4.596 4.350 -0.000 0.000 0.271 104 E C 0.582 177.198 176.600 0.026 0.000 0.953 104 E CA -0.682 55.812 56.400 0.157 0.000 0.777 104 E CB 0.676 30.542 29.700 0.276 0.000 1.104 104 E HN 0.474 nan 8.360 nan 0.000 0.408 105 K N 2.369 122.755 120.400 -0.023 0.000 2.077 105 K HA -0.173 4.147 4.320 -0.000 0.000 0.213 105 K C 0.840 177.427 176.600 -0.023 0.000 1.051 105 K CA 2.096 58.370 56.287 -0.022 0.000 0.929 105 K CB -0.474 32.002 32.500 -0.039 0.000 0.715 105 K HN 0.465 nan 8.250 nan 0.000 0.451 126 K N 0.560 120.981 120.400 0.035 0.000 2.117 126 K HA 0.438 4.758 4.320 -0.000 0.000 0.240 126 K C 0.342 176.982 176.600 0.066 0.000 1.031 126 K CA -0.811 55.511 56.287 0.058 0.000 0.909 126 K CB 0.817 33.346 32.500 0.048 0.000 1.097 126 K HN 0.287 nan 8.250 nan 0.000 0.492 127 R N 0.053 120.600 120.500 0.078 0.000 2.421 127 R HA 0.061 4.401 4.340 -0.000 0.000 0.305 127 R C 0.562 176.907 176.300 0.075 0.000 1.039 127 R CA 1.520 57.671 56.100 0.086 0.000 1.003 127 R CB -0.450 29.899 30.300 0.082 0.000 0.959 127 R HN 0.860 nan 8.270 nan 0.000 0.427 128 G N 2.789 111.631 108.800 0.069 0.000 2.175 128 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 128 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 128 G C -0.372 174.537 174.900 0.016 0.000 0.982 128 G CA 0.037 45.169 45.100 0.053 0.000 0.641 128 G HN 0.632 nan 8.290 nan 0.000 0.527 129 D N 0.163 120.573 120.400 0.016 0.000 2.362 129 D HA 0.349 4.989 4.640 -0.000 0.000 0.242 129 D C 0.997 177.289 176.300 -0.012 0.000 1.132 129 D CA 0.124 54.128 54.000 0.007 0.000 0.907 129 D CB 0.937 41.738 40.800 0.002 0.000 1.195 129 D HN 0.279 nan 8.370 nan 0.000 0.429 130 I N 1.929 122.494 120.570 -0.008 0.000 2.291 130 I HA 0.067 4.237 4.170 -0.000 0.000 0.292 130 I C -0.092 176.039 176.117 0.022 0.000 1.064 130 I CA -0.433 60.861 61.300 -0.010 0.000 1.269 130 I CB 0.734 38.718 38.000 -0.026 0.000 1.418 130 I HN -0.144 nan 8.210 nan 0.000 0.485 131 V N 7.447 127.400 119.914 0.064 0.000 2.483 131 V HA 0.349 4.469 4.120 -0.000 0.000 0.295 131 V C 0.115 176.313 176.094 0.174 0.000 1.035 131 V CA -0.730 61.637 62.300 0.111 0.000 0.896 131 V CB 2.163 34.049 31.823 0.104 0.000 0.986 131 V HN 0.332 nan 8.190 nan 0.000 0.447 132 V N 6.059 126.030 119.914 0.094 0.000 2.370 132 V HA 0.582 4.702 4.120 -0.000 0.000 0.279 132 V C -0.350 175.776 176.094 0.055 0.000 1.029 132 V CA -0.313 61.974 62.300 -0.022 0.000 0.870 132 V CB 0.641 32.444 31.823 -0.032 0.000 0.984 132 V HN 0.780 nan 8.190 nan 0.000 0.451 133 F N 2.379 122.359 119.950 0.050 0.000 2.675 133 F HA 0.886 5.414 4.527 0.000 0.000 0.324 133 F C 0.726 176.555 175.800 0.048 0.000 1.106 133 F CA -0.718 57.303 58.000 0.033 0.000 0.970 133 F CB 0.895 39.908 39.000 0.022 0.000 1.385 133 F HN 0.392 nan 8.300 nan 0.000 0.489 134 K N 0.235 120.789 120.400 0.257 0.000 1.987 134 K HA 0.383 4.703 4.320 -0.000 0.000 0.222 134 K C -0.299 176.439 176.600 0.230 0.000 1.029 134 K CA 2.286 58.665 56.287 0.154 0.000 1.011 134 K CB -0.956 31.615 32.500 0.118 0.000 0.769 134 K HN 1.061 nan 8.250 nan 0.000 0.444 138 D N -0.036 120.388 120.400 0.040 0.000 3.498 138 D HA 0.339 4.979 4.640 -0.000 0.000 0.123 138 D C -2.014 174.383 176.300 0.162 0.000 0.854 138 D CA 0.166 54.258 54.000 0.154 0.000 2.025 138 D CB -1.367 nan 40.800 nan 0.000 0.493 138 D HN 0.044 nan 8.370 nan 0.000 0.908 139 P HA -0.128 nan 4.420 nan 0.000 0.225 139 P C 1.654 178.971 177.300 0.027 0.000 1.141 139 P CA 0.868 64.002 63.100 0.056 0.000 0.774 139 P CB 0.122 31.837 31.700 0.026 0.000 0.760 140 K N -1.093 119.315 120.400 0.014 0.000 2.152 140 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 140 K C 1.229 177.805 176.600 -0.040 0.000 1.048 140 K CA 0.940 57.217 56.287 -0.016 0.000 0.933 140 K CB -0.658 31.828 32.500 -0.023 0.000 0.721 140 K HN 0.180 nan 8.250 nan 0.000 0.447 141 L N 1.038 122.238 121.223 -0.039 0.000 2.333 141 L HA 0.465 4.805 4.340 -0.000 0.000 0.269 141 L C -1.035 175.826 176.870 -0.015 0.000 1.010 141 L CA -0.998 53.803 54.840 -0.064 0.000 0.818 141 L CB 1.245 nan 42.059 nan 0.000 1.306 141 L HN -0.101 nan 8.230 nan 0.000 0.430 142 D N 0.089 120.439 120.400 -0.084 0.000 2.168 142 D HA 0.680 5.320 4.640 -0.000 0.000 0.246 142 D C -1.328 174.850 176.300 -0.203 0.000 1.050 142 D CA 0.408 54.345 54.000 -0.105 0.000 0.857 142 D CB 1.484 42.211 40.800 -0.122 0.000 1.169 142 D HN 0.526 nan 8.370 nan 0.000 0.453 143 Y N 0.834 120.732 120.300 -0.670 0.000 2.587 143 Y HA 0.612 5.162 4.550 -0.000 0.000 0.337 143 Y C -0.068 175.383 175.900 -0.748 0.000 1.065 143 Y CA -1.056 56.606 58.100 -0.729 0.000 1.126 143 Y CB 1.252 39.216 38.460 -0.826 0.000 1.279 143 Y HN 0.195 nan 8.280 nan 0.000 0.489 144 I N 2.927 123.354 120.570 -0.239 0.000 2.468 144 I HA 0.432 4.602 4.170 -0.000 0.000 0.285 144 I C -0.635 175.534 176.117 0.087 0.000 1.039 144 I CA -0.741 60.505 61.300 -0.090 0.000 1.074 144 I CB 1.331 39.270 38.000 -0.101 0.000 1.228 144 I HN 0.394 nan 8.210 nan 0.000 0.436 145 K N 4.511 125.055 120.400 0.241 0.000 2.318 145 K HA 0.566 4.886 4.320 -0.000 0.000 0.265 145 K C -1.077 175.591 176.600 0.113 0.000 1.055 145 K CA -1.013 55.405 56.287 0.219 0.000 0.896 145 K CB 2.292 35.020 32.500 0.380 0.000 1.479 145 K HN 0.476 nan 8.250 nan 0.000 0.449 146 R N 0.371 120.887 120.500 0.027 0.000 2.387 146 R HA 0.518 4.858 4.340 -0.000 0.000 0.314 146 R C -0.890 175.407 176.300 -0.004 0.000 0.958 146 R CA -0.403 55.678 56.100 -0.031 0.000 0.846 146 R CB 1.403 31.618 30.300 -0.142 0.000 1.147 146 R HN 0.700 nan 8.270 nan 0.000 0.447 147 A N 4.684 127.506 122.820 0.005 0.000 2.457 147 A HA 0.187 4.507 4.320 -0.000 0.000 0.298 147 A C 1.052 178.690 177.584 0.090 0.000 1.288 147 A CA -0.437 51.623 52.037 0.037 0.000 0.956 147 A CB 0.009 18.999 19.000 -0.017 0.000 1.135 147 A HN 0.736 nan 8.150 nan 0.000 0.535 148 V N 1.312 121.305 119.914 0.132 0.000 3.125 148 V HA 0.410 4.530 4.120 -0.000 0.000 0.249 148 V C 0.904 177.103 176.094 0.174 0.000 1.113 148 V CA 0.772 63.163 62.300 0.152 0.000 1.106 148 V CB -0.494 31.429 31.823 0.166 0.000 0.768 148 V HN 0.809 nan 8.190 nan 0.000 0.468 149 G N 0.926 109.872 108.800 0.243 0.000 2.478 149 G HA2 0.683 4.643 3.960 -0.000 0.000 0.317 149 G HA3 0.683 4.643 3.960 -0.000 0.000 0.317 149 G C -1.044 174.005 174.900 0.248 0.000 1.259 149 G CA -0.630 44.602 45.100 0.220 0.000 0.933 149 G HN 0.266 nan 8.290 nan 0.000 0.478 150 L N 2.215 123.533 121.223 0.158 0.000 2.358 150 L HA 0.428 4.768 4.340 -0.000 0.000 0.268 150 L C -2.070 174.756 176.870 -0.073 0.000 1.032 150 L CA -2.305 52.592 54.840 0.095 0.000 0.805 150 L CB 2.193 44.327 42.059 0.124 0.000 1.253 150 L HN 0.248 nan 8.230 nan 0.000 0.452 151 P HA -0.038 nan 4.420 nan 0.000 0.260 151 P C 0.639 177.868 177.300 -0.120 0.000 1.172 151 P CA 1.317 64.274 63.100 -0.238 0.000 0.760 151 P CB 0.430 31.971 31.700 -0.265 0.000 0.773 152 G N 2.500 111.231 108.800 -0.114 0.000 2.268 152 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.240 152 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.240 152 G C 0.117 174.998 174.900 -0.032 0.000 1.010 152 G CA -0.220 44.839 45.100 -0.068 0.000 0.618 152 G HN 0.500 nan 8.290 nan 0.000 0.516 153 D N 1.129 121.521 120.400 -0.013 0.000 2.472 153 D HA 0.308 4.948 4.640 -0.000 0.000 0.237 153 D C 0.587 176.902 176.300 0.026 0.000 1.141 153 D CA 0.515 54.523 54.000 0.015 0.000 0.875 153 D CB 0.925 41.747 40.800 0.036 0.000 1.192 153 D HN 0.479 nan 8.370 nan 0.000 0.450 154 K N 2.017 122.430 120.400 0.021 0.000 2.264 154 K HA 0.336 4.656 4.320 -0.000 0.000 0.277 154 K C -1.246 175.366 176.600 0.020 0.000 1.067 154 K CA -0.586 55.716 56.287 0.025 0.000 0.900 154 K CB 0.633 33.139 32.500 0.010 0.000 1.124 154 K HN 0.090 nan 8.250 nan 0.000 0.469 155 V N 3.848 123.773 119.914 0.018 0.000 2.435 155 V HA 0.342 4.462 4.120 -0.000 0.000 0.290 155 V C -0.332 175.800 176.094 0.064 0.000 1.030 155 V CA -0.572 61.713 62.300 -0.025 0.000 0.881 155 V CB 1.824 33.453 31.823 -0.324 0.000 0.983 155 V HN 0.831 nan 8.190 nan 0.000 0.445 156 T N 4.414 119.016 114.554 0.081 0.000 2.861 156 T HA 0.540 4.890 4.350 -0.000 0.000 0.287 156 T C -1.506 173.341 174.700 0.244 0.000 1.003 156 T CA -0.386 61.763 62.100 0.081 0.000 0.977 156 T CB 1.407 70.284 68.868 0.015 0.000 0.996 156 T HN 0.508 nan 8.240 nan 0.000 0.448 157 Y N 2.239 122.616 120.300 0.128 0.000 2.350 157 Y HA 0.409 4.959 4.550 -0.000 0.000 0.338 157 Y C -0.693 175.285 175.900 0.131 0.000 0.961 157 Y CA -1.510 56.702 58.100 0.185 0.000 1.100 157 Y CB 1.306 39.964 38.460 0.329 0.000 1.179 157 Y HN 0.512 nan 8.280 nan 0.000 0.454 158 D N 8.361 128.520 120.400 -0.402 0.000 2.411 158 D HA 0.240 4.880 4.640 -0.000 0.000 0.225 158 D C -1.990 173.965 176.300 -0.575 0.000 1.156 158 D CA -2.135 51.646 54.000 -0.365 0.000 0.874 158 D CB 1.772 42.415 40.800 -0.262 0.000 1.034 158 D HN 0.376 nan 8.370 nan 0.000 0.502 159 P HA -0.159 nan 4.420 nan 0.000 0.217 159 P C 1.458 178.678 177.300 -0.134 0.000 1.148 159 P CA 0.604 63.615 63.100 -0.149 0.000 0.828 159 P CB 0.499 32.181 31.700 -0.029 0.000 0.783 160 V N -0.239 119.591 119.914 -0.140 0.000 2.379 160 V HA -0.134 3.986 4.120 -0.000 0.000 0.243 160 V C 2.276 178.301 176.094 -0.115 0.000 1.035 160 V CA 2.334 64.575 62.300 -0.099 0.000 1.035 160 V CB -1.393 30.382 31.823 -0.080 0.000 0.673 160 V HN 0.238 nan 8.190 nan 0.000 0.457 161 S N -1.299 114.298 115.700 -0.170 0.000 2.524 161 S HA 0.066 4.536 4.470 -0.000 0.000 0.216 161 S C 0.790 175.251 174.600 -0.232 0.000 0.987 161 S CA -0.059 58.033 58.200 -0.181 0.000 0.909 161 S CB -0.265 62.819 63.200 -0.193 0.000 0.781 161 S HN 0.577 nan 8.310 nan 0.000 0.521 162 K N 1.243 121.463 120.400 -0.301 0.000 3.244 162 K HA -0.147 4.173 4.320 -0.000 0.000 0.270 162 K C -0.980 175.473 176.600 -0.245 0.000 1.016 162 K CA 0.768 56.888 56.287 -0.279 0.000 0.754 162 K CB -1.670 30.837 32.500 0.012 0.000 1.326 162 K HN 0.672 nan 8.250 nan 0.000 0.465 163 E N 0.254 120.224 120.200 -0.384 0.000 2.317 163 E HA 0.494 4.844 4.350 -0.000 0.000 0.270 163 E C -0.347 176.325 176.600 0.120 0.000 0.885 163 E CA -0.980 55.284 56.400 -0.227 0.000 0.760 163 E CB 1.925 31.326 29.700 -0.498 0.000 1.227 163 E HN 0.069 nan 8.360 nan 0.000 0.434 164 L N 0.731 122.207 121.223 0.422 0.000 2.358 164 L HA 0.575 4.915 4.340 -0.000 0.000 0.268 164 L C -0.149 176.878 176.870 0.262 0.000 1.032 164 L CA -0.380 54.694 54.840 0.389 0.000 0.805 164 L CB 1.903 44.187 42.059 0.375 0.000 1.253 164 L HN 0.469 nan 8.230 nan 0.000 0.452 165 T N 2.349 117.012 114.554 0.181 0.000 3.011 165 T HA 0.583 4.933 4.350 -0.000 0.000 0.303 165 T C -0.768 173.984 174.700 0.088 0.000 0.997 165 T CA -0.293 61.879 62.100 0.119 0.000 1.007 165 T CB 1.104 70.020 68.868 0.080 0.000 1.017 165 T HN 0.241 nan 8.240 nan 0.000 0.443 166 I N 4.138 124.752 120.570 0.073 0.000 2.466 166 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 166 I C -0.411 175.730 176.117 0.040 0.000 1.026 166 I CA -0.876 60.456 61.300 0.053 0.000 1.078 166 I CB 1.969 40.005 38.000 0.059 0.000 1.249 166 I HN 0.516 nan 8.210 nan 0.000 0.429 167 Q N 5.836 125.654 119.800 0.030 0.000 2.303 167 Q HA 0.543 4.883 4.340 -0.000 0.000 0.267 167 Q C -2.932 173.078 176.000 0.018 0.000 1.011 167 Q CA -2.059 53.757 55.803 0.022 0.000 0.740 167 Q CB 2.052 30.800 28.738 0.016 0.000 1.250 167 Q HN 0.223 nan 8.270 nan 0.000 0.458 168 P HA 0.014 nan 4.420 nan 0.000 0.271 168 P C 0.967 178.270 177.300 0.005 0.000 1.233 168 P CA 1.017 64.125 63.100 0.014 0.000 0.789 168 P CB 0.452 32.162 31.700 0.017 0.000 0.951 169 G N 0.218 109.017 108.800 -0.001 0.000 2.300 169 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.267 169 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.267 169 G C 0.846 175.740 174.900 -0.010 0.000 0.980 169 G CA 0.420 45.516 45.100 -0.007 0.000 0.635 169 G HN 0.724 nan 8.290 nan 0.000 0.552 170 C N 2.585 121.881 119.300 -0.006 0.000 3.684 170 C HA 0.534 4.994 4.460 -0.000 0.000 0.584 170 C C 2.381 177.363 174.990 -0.013 0.000 1.130 170 C CA 0.524 59.537 59.018 -0.008 0.000 1.194 170 C CB -2.232 25.505 27.740 -0.004 0.000 1.457 170 C HN 0.478 nan 8.230 nan 0.000 0.647 171 S N 1.390 117.078 115.700 -0.020 0.000 2.520 171 S HA 0.070 4.540 4.470 -0.000 0.000 0.249 171 S C 0.867 175.452 174.600 -0.026 0.000 0.983 171 S CA 1.183 59.366 58.200 -0.029 0.000 0.958 171 S CB -0.507 62.672 63.200 -0.034 0.000 0.750 171 S HN 1.246 nan 8.310 nan 0.000 0.527 172 S N -2.382 113.307 115.700 -0.018 0.000 2.998 172 S HA 0.459 4.929 4.470 -0.000 0.000 0.237 172 S C 0.498 175.089 174.600 -0.015 0.000 0.615 172 S CA -0.288 57.902 58.200 -0.016 0.000 0.917 172 S CB -0.662 nan 63.200 nan 0.000 1.140 172 S HN 1.065 nan 8.310 nan 0.000 0.604 173 G N -0.349 108.442 108.800 -0.015 0.000 3.102 173 G HA2 0.576 4.536 3.960 -0.000 0.000 0.200 173 G HA3 0.576 4.536 3.960 -0.000 0.000 0.200 173 G C 0.128 175.019 174.900 -0.015 0.000 1.685 173 G CA 2.249 47.340 45.100 -0.014 0.000 1.299 173 G HN 3.350 nan 8.290 nan 0.000 0.576 174 Q N -1.906 117.885 119.800 -0.014 0.000 2.876 174 Q HA 0.773 5.113 4.340 -0.000 0.000 0.323 174 Q C 0.377 176.370 176.000 -0.012 0.000 0.789 174 Q CA 1.467 57.262 55.803 -0.015 0.000 1.012 174 Q CB -1.226 nan 28.738 nan 0.000 1.241 174 Q HN 2.904 nan 8.270 nan 0.000 0.493 179 A N 0.275 123.105 122.820 0.016 0.000 2.479 179 A HA 0.940 5.260 4.320 -0.000 0.000 0.296 179 A C -0.730 176.869 177.584 0.025 0.000 1.121 179 A CA -0.642 51.408 52.037 0.022 0.000 0.743 179 A CB 0.783 19.798 19.000 0.025 0.000 1.323 179 A HN 0.751 nan 8.150 nan 0.000 0.415 180 L N 0.606 121.847 121.223 0.030 0.000 2.290 180 L HA 0.733 5.073 4.340 -0.000 0.000 0.284 180 L C -2.478 174.412 176.870 0.033 0.000 1.078 180 L CA -1.897 52.962 54.840 0.031 0.000 0.815 180 L CB -0.227 41.854 42.059 0.036 0.000 1.162 180 L HN 0.594 nan 8.230 nan 0.000 0.435 181 P HA 0.348 nan 4.420 nan 0.000 0.265 181 P C -0.335 176.972 177.300 0.012 0.000 1.222 181 P CA 0.061 63.175 63.100 0.024 0.000 0.767 181 P CB 0.588 32.297 31.700 0.016 0.000 0.801 182 V N 1.681 121.608 119.914 0.022 0.000 2.334 182 V HA 0.678 4.798 4.120 -0.000 0.000 0.281 182 V C 0.051 176.105 176.094 -0.066 0.000 1.016 182 V CA -0.571 61.709 62.300 -0.034 0.000 0.832 182 V CB 1.002 32.848 31.823 0.039 0.000 0.999 182 V HN 0.539 nan 8.190 nan 0.000 0.439 183 T N 2.070 116.516 114.554 -0.182 0.000 2.888 183 T HA 0.775 5.125 4.350 -0.000 0.000 0.284 183 T C -1.043 173.462 174.700 -0.326 0.000 1.017 183 T CA -0.547 61.481 62.100 -0.120 0.000 1.022 183 T CB 1.627 70.471 68.868 -0.039 0.000 1.013 183 T HN 0.555 nan 8.240 nan 0.000 0.465 184 Y N 1.014 121.319 120.300 0.008 0.000 2.409 184 Y HA 0.556 5.106 4.550 -0.000 0.000 0.343 184 Y C 1.114 177.016 175.900 0.005 0.000 0.973 184 Y CA -0.852 57.250 58.100 0.003 0.000 1.064 184 Y CB 2.111 40.578 38.460 0.012 0.000 1.207 184 Y HN 1.031 nan 8.280 nan 0.000 0.452 185 S N 1.413 117.188 115.700 0.125 0.000 2.607 185 S HA 0.349 4.819 4.470 -0.000 0.000 0.272 185 S C -0.125 174.530 174.600 0.092 0.000 1.166 185 S CA -0.973 57.276 58.200 0.082 0.000 1.021 185 S CB 0.320 63.547 63.200 0.046 0.000 1.113 185 S HN 0.606 nan 8.310 nan 0.000 0.531 186 N N 0.411 119.149 118.700 0.063 0.000 2.492 186 N HA 0.209 4.949 4.740 -0.000 0.000 0.260 186 N C -0.789 174.756 175.510 0.058 0.000 1.215 186 N CA -0.166 52.916 53.050 0.054 0.000 0.923 186 N CB 0.539 39.049 38.487 0.039 0.000 1.092 186 N HN 0.446 nan 8.380 nan 0.000 0.448 187 V N 2.096 122.041 119.914 0.052 0.000 2.470 187 V HA 0.114 4.234 4.120 -0.000 0.000 0.276 187 V C 0.487 176.609 176.094 0.046 0.000 1.040 187 V CA 0.180 62.512 62.300 0.053 0.000 1.008 187 V CB 0.713 32.561 31.823 0.042 0.000 0.990 187 V HN 0.608 nan 8.190 nan 0.000 0.477 188 E N 6.007 126.238 120.200 0.051 0.000 2.416 188 E HA 0.572 4.921 4.350 -0.000 0.000 0.273 188 E C -2.855 173.775 176.600 0.050 0.000 0.935 188 E CA -2.214 54.213 56.400 0.044 0.000 0.784 188 E CB 2.366 32.089 29.700 0.038 0.000 1.301 188 E HN 0.315 nan 8.360 nan 0.000 0.454 189 P HA 0.135 nan 4.420 nan 0.000 0.271 189 P C -0.946 176.382 177.300 0.045 0.000 1.216 189 P CA -0.108 63.021 63.100 0.048 0.000 0.771 189 P CB 0.843 32.563 31.700 0.034 0.000 0.864 190 S N 1.188 116.929 115.700 0.069 0.000 2.707 190 S HA 0.256 4.726 4.470 -0.000 0.000 0.276 190 S C 0.623 175.209 174.600 -0.024 0.000 1.179 190 S CA -0.531 57.709 58.200 0.067 0.000 0.992 190 S CB 0.658 63.965 63.200 0.178 0.000 1.030 190 S HN 0.337 nan 8.310 nan 0.000 0.554 191 D N -0.099 120.184 120.400 -0.195 0.000 2.363 191 D HA 0.184 4.824 4.640 -0.000 0.000 0.226 191 D C -0.691 175.226 176.300 -0.638 0.000 1.020 191 D CA 0.678 54.400 54.000 -0.464 0.000 0.892 191 D CB -0.216 40.163 40.800 -0.702 0.000 0.900 191 D HN 0.389 nan 8.370 nan 0.000 0.531 192 F N -0.103 119.892 119.950 0.075 0.000 2.546 192 F HA 0.401 4.928 4.527 -0.000 0.000 0.320 192 F C 0.216 176.113 175.800 0.161 0.000 1.076 192 F CA -1.099 56.973 58.000 0.120 0.000 0.928 192 F CB 1.778 40.835 39.000 0.095 0.000 1.189 192 F HN -0.424 nan 8.300 nan 0.000 0.465 193 V N 1.671 121.843 119.914 0.429 0.000 2.656 193 V HA 0.441 4.561 4.120 -0.000 0.000 0.307 193 V C -0.847 175.482 176.094 0.392 0.000 1.051 193 V CA -0.867 61.626 62.300 0.321 0.000 0.893 193 V CB 1.783 33.723 31.823 0.195 0.000 0.999 193 V HN 0.774 nan 8.190 nan 0.000 0.426 194 Q N 2.643 122.606 119.800 0.271 0.000 2.322 194 Q HA 0.668 5.008 4.340 -0.000 0.000 0.265 194 Q C -0.597 175.392 176.000 -0.019 0.000 0.985 194 Q CA -0.465 55.368 55.803 0.051 0.000 0.849 194 Q CB 1.907 30.642 28.738 -0.005 0.000 1.274 194 Q HN 0.929 nan 8.270 nan 0.000 0.449 195 T N 1.106 115.600 114.554 -0.101 0.000 2.809 195 T HA 0.554 4.904 4.350 -0.000 0.000 0.284 195 T C -0.634 173.972 174.700 -0.158 0.000 0.992 195 T CA -0.571 61.528 62.100 -0.001 0.000 0.957 195 T CB 0.357 69.256 68.868 0.053 0.000 0.942 195 T HN 0.315 nan 8.240 nan 0.000 0.439 196 F N 2.390 122.324 119.950 -0.028 0.000 2.371 196 F HA 0.693 5.220 4.527 -0.000 0.000 0.329 196 F C 1.278 177.066 175.800 -0.020 0.000 1.107 196 F CA -0.370 57.606 58.000 -0.039 0.000 1.137 196 F CB 1.494 40.477 39.000 -0.030 0.000 1.214 196 F HN 0.939 nan 8.300 nan 0.000 0.536 197 S N -0.375 115.408 115.700 0.138 0.000 2.671 197 S HA 0.890 5.360 4.470 -0.000 0.000 0.277 197 S C -0.499 174.142 174.600 0.069 0.000 1.165 197 S CA -1.269 56.979 58.200 0.080 0.000 0.822 197 S CB 1.266 64.489 63.200 0.037 0.000 1.150 197 S HN 0.885 nan 8.310 nan 0.000 0.479 198 R N -0.315 120.212 120.500 0.045 0.000 2.389 198 R HA 0.802 5.142 4.340 -0.000 0.000 0.295 198 R C 0.458 176.771 176.300 0.022 0.000 1.075 198 R CA 0.149 56.269 56.100 0.034 0.000 1.005 198 R CB -1.184 29.131 30.300 0.024 0.000 0.987 198 R HN 1.308 nan 8.270 nan 0.000 0.452 204 A N 1.586 124.438 122.820 0.054 0.000 2.331 204 A HA 0.883 5.203 4.320 -0.000 0.000 0.283 204 A C 0.635 178.264 177.584 0.075 0.000 1.142 204 A CA 0.322 52.409 52.037 0.084 0.000 0.812 204 A CB 1.262 nan 19.000 nan 0.000 1.074 204 A HN 1.130 nan 8.150 nan 0.000 0.497 205 T N 0.749 115.328 114.554 0.042 0.000 2.950 205 T HA 0.688 5.038 4.350 -0.000 0.000 0.288 205 T C -0.094 174.532 174.700 -0.123 0.000 1.035 205 T CA -0.304 61.775 62.100 -0.034 0.000 1.028 205 T CB 0.839 69.679 68.868 -0.046 0.000 1.109 205 T HN 0.651 nan 8.240 nan 0.000 0.514 206 S N 0.261 115.790 115.700 -0.285 0.000 2.570 206 S HA 0.789 5.259 4.470 -0.000 0.000 0.286 206 S C -0.366 173.867 174.600 -0.612 0.000 1.099 206 S CA -0.759 57.090 58.200 -0.584 0.000 0.913 206 S CB 1.828 64.437 63.200 -0.985 0.000 1.085 206 S HN 1.065 nan 8.310 nan 0.000 0.480 207 G N 0.955 109.383 108.800 -0.621 0.000 2.513 207 G HA2 0.700 4.660 3.960 -0.000 0.000 0.317 207 G HA3 0.700 4.660 3.960 -0.000 0.000 0.317 207 G C -1.572 172.933 174.900 -0.659 0.000 1.277 207 G CA -0.451 44.318 45.100 -0.551 0.000 0.955 207 G HN 0.406 nan 8.290 nan 0.000 0.484 208 F N 1.054 120.789 119.950 -0.357 0.000 2.427 208 F HA 0.639 5.166 4.527 -0.000 0.000 0.346 208 F C -0.500 175.124 175.800 -0.293 0.000 1.120 208 F CA -0.847 57.045 58.000 -0.180 0.000 1.033 208 F CB 1.871 40.747 39.000 -0.207 0.000 1.126 208 F HN 0.215 nan 8.300 nan 0.000 0.462 209 F N 0.765 120.876 119.950 0.268 0.000 2.520 209 F HA 0.332 4.858 4.527 -0.000 0.000 0.322 209 F C 0.075 176.052 175.800 0.294 0.000 1.103 209 F CA -1.274 56.856 58.000 0.217 0.000 0.926 209 F CB 1.685 40.749 39.000 0.108 0.000 1.154 209 F HN 0.392 nan 8.300 nan 0.000 0.453 210 E N 2.921 123.353 120.200 0.386 0.000 2.052 210 E HA 0.503 4.853 4.350 -0.000 0.000 0.283 210 E C -1.541 175.089 176.600 0.050 0.000 1.071 210 E CA -0.256 56.212 56.400 0.114 0.000 0.851 210 E CB 0.725 30.455 29.700 0.051 0.000 1.066 210 E HN 0.478 nan 8.360 nan 0.000 0.396 211 V N 6.476 126.385 119.914 -0.008 0.000 2.487 211 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 211 V C -2.189 173.874 176.094 -0.052 0.000 1.028 211 V CA -2.219 60.081 62.300 -0.001 0.000 0.860 211 V CB 1.541 33.383 31.823 0.032 0.000 0.991 211 V HN 0.773 nan 8.190 nan 0.000 0.427 212 P HA 0.066 nan 4.420 nan 0.000 0.264 212 P C 0.577 177.855 177.300 -0.037 0.000 1.179 212 P CA 0.194 63.267 63.100 -0.046 0.000 0.763 212 P CB 0.546 32.230 31.700 -0.027 0.000 0.806 213 K N 2.429 122.805 120.400 -0.040 0.000 2.211 213 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 213 K C 1.649 178.242 176.600 -0.012 0.000 1.050 213 K CA 1.282 57.555 56.287 -0.024 0.000 0.945 213 K CB -0.275 32.211 32.500 -0.024 0.000 0.732 213 K HN 0.571 nan 8.250 nan 0.000 0.451 214 N N 1.757 120.449 118.700 -0.013 0.000 2.270 214 N HA -0.151 4.589 4.740 -0.000 0.000 0.181 214 N C 0.526 176.032 175.510 -0.006 0.000 1.016 214 N CA 0.933 53.978 53.050 -0.008 0.000 0.870 214 N CB -0.016 38.466 38.487 -0.008 0.000 0.979 214 N HN 0.421 nan 8.380 nan 0.000 0.431 215 E N -0.142 120.053 120.200 -0.008 0.000 2.518 215 E HA 0.543 4.893 4.350 -0.000 0.000 0.248 215 E C -0.769 175.828 176.600 -0.006 0.000 1.028 215 E CA -0.866 55.530 56.400 -0.007 0.000 0.922 215 E CB 0.871 30.566 29.700 -0.008 0.000 1.299 215 E HN -0.161 nan 8.360 nan 0.000 0.457 216 T N -0.032 114.517 114.554 -0.008 0.000 2.916 216 T HA 0.302 4.652 4.350 -0.000 0.000 0.305 216 T C -1.200 173.487 174.700 -0.021 0.000 1.119 216 T CA -0.868 61.227 62.100 -0.009 0.000 1.008 216 T CB 1.695 70.560 68.868 -0.006 0.000 1.129 216 T HN 0.419 nan 8.240 nan 0.000 0.480 217 K N 3.026 123.408 120.400 -0.029 0.000 2.240 217 K HA 0.250 4.570 4.320 -0.000 0.000 0.271 217 K C 0.185 176.741 176.600 -0.072 0.000 1.018 217 K CA -0.687 55.560 56.287 -0.067 0.000 0.874 217 K CB 0.707 33.145 32.500 -0.104 0.000 1.098 217 K HN 0.599 nan 8.250 nan 0.000 0.458 218 E N 4.722 124.877 120.200 -0.075 0.000 2.366 218 E HA 0.031 4.381 4.350 -0.000 0.000 0.266 218 E C -0.860 175.686 176.600 -0.090 0.000 1.015 218 E CA -0.250 56.112 56.400 -0.062 0.000 0.906 218 E CB 0.060 29.729 29.700 -0.051 0.000 0.979 218 E HN 0.663 nan 8.360 nan 0.000 0.443 219 N N 1.179 119.843 118.700 -0.060 0.000 4.170 219 N HA -0.013 4.727 4.740 -0.000 0.000 0.313 219 N C -0.096 175.376 175.510 -0.064 0.000 2.214 219 N CA 1.342 54.358 53.050 -0.057 0.000 2.821 219 N CB -1.071 37.367 38.487 -0.083 0.000 0.340 219 N HN 1.191 nan 8.380 nan 0.000 0.615 220 G N 0.461 109.268 108.800 0.012 0.000 2.515 220 G HA2 0.126 4.086 3.960 -0.000 0.000 0.686 220 G HA3 0.126 4.086 3.960 -0.000 0.000 0.686 220 G C -1.006 173.952 174.900 0.096 0.000 1.274 220 G CA -0.471 44.667 45.100 0.064 0.000 0.874 220 G HN 0.880 nan 8.290 nan 0.000 0.631 221 I N 0.193 120.859 120.570 0.159 0.000 2.378 221 I HA 0.706 4.876 4.170 -0.000 0.000 0.291 221 I C 0.611 176.826 176.117 0.164 0.000 0.992 221 I CA -1.291 60.101 61.300 0.152 0.000 1.154 221 I CB 1.097 39.209 38.000 0.187 0.000 1.315 221 I HN 0.746 nan 8.210 nan 0.000 0.448 222 R N 7.439 128.016 120.500 0.128 0.000 2.421 222 R HA 0.310 4.650 4.340 -0.000 0.000 0.305 222 R C -1.376 175.017 176.300 0.155 0.000 1.039 222 R CA 0.088 56.269 56.100 0.135 0.000 1.003 222 R CB 0.212 30.567 30.300 0.090 0.000 0.959 222 R HN 0.659 nan 8.270 nan 0.000 0.427 223 L N 3.278 124.619 121.223 0.197 0.000 2.395 223 L HA 0.273 4.613 4.340 -0.000 0.000 0.269 223 L C 0.272 177.234 176.870 0.154 0.000 1.133 223 L CA -0.378 54.577 54.840 0.193 0.000 0.812 223 L CB 1.487 43.685 42.059 0.233 0.000 1.125 223 L HN 0.722 nan 8.230 nan 0.000 0.452 224 S N 0.903 116.682 115.700 0.132 0.000 2.616 224 S HA 0.421 4.891 4.470 -0.000 0.000 0.277 224 S C -0.416 174.252 174.600 0.114 0.000 1.234 224 S CA -0.755 57.510 58.200 0.108 0.000 1.028 224 S CB 1.573 64.827 63.200 0.090 0.000 0.988 224 S HN 0.669 nan 8.310 nan 0.000 0.522 225 E N 1.223 121.484 120.200 0.101 0.000 2.392 225 E HA 0.790 5.140 4.350 -0.000 0.000 0.269 225 E C -0.868 175.786 176.600 0.090 0.000 0.924 225 E CA -1.208 55.253 56.400 0.102 0.000 0.784 225 E CB 1.790 31.553 29.700 0.105 0.000 1.292 225 E HN 0.739 nan 8.360 nan 0.000 0.447 226 R N 0.188 120.743 120.500 0.092 0.000 2.741 226 R HA 0.404 4.744 4.340 -0.000 0.000 0.276 226 R C -1.544 174.795 176.300 0.063 0.000 1.028 226 R CA -1.195 54.960 56.100 0.091 0.000 0.865 226 R CB 0.965 31.344 30.300 0.133 0.000 1.268 226 R HN 0.447 nan 8.270 nan 0.000 0.475 227 K N 0.873 121.296 120.400 0.037 0.000 2.185 227 K HA 0.230 4.550 4.320 -0.000 0.000 0.269 227 K C -0.991 175.522 176.600 -0.145 0.000 0.987 227 K CA -0.607 55.648 56.287 -0.054 0.000 0.865 227 K CB 1.850 34.328 32.500 -0.037 0.000 1.090 227 K HN 0.507 nan 8.250 nan 0.000 0.450 228 E N 2.290 122.281 120.200 -0.348 0.000 2.165 228 E HA 0.181 4.531 4.350 -0.000 0.000 0.266 228 E C -1.223 175.099 176.600 -0.464 0.000 0.889 228 E CA -0.554 55.494 56.400 -0.587 0.000 0.756 228 E CB 1.418 30.793 29.700 -0.541 0.000 1.131 228 E HN 0.379 nan 8.360 nan 0.000 0.411 229 T N 5.548 119.878 114.554 -0.374 0.000 2.756 229 T HA 0.301 4.651 4.350 -0.000 0.000 0.290 229 T C 0.149 174.776 174.700 -0.121 0.000 0.985 229 T CA -0.455 61.538 62.100 -0.178 0.000 0.955 229 T CB 0.306 69.103 68.868 -0.117 0.000 0.930 229 T HN 0.436 nan 8.240 nan 0.000 0.451 230 L N 4.163 125.372 121.223 -0.023 0.000 2.598 230 L HA 0.374 4.714 4.340 -0.000 0.000 0.241 230 L C 1.564 178.453 176.870 0.031 0.000 1.244 230 L CA -0.271 54.583 54.840 0.024 0.000 1.198 230 L CB -0.730 41.383 42.059 0.090 0.000 1.448 230 L HN 1.042 nan 8.230 nan 0.000 0.406 231 G N 1.398 110.205 108.800 0.010 0.000 4.766 231 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.314 231 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.314 231 G C 0.588 175.498 174.900 0.016 0.000 1.427 231 G CA 0.698 45.808 45.100 0.016 0.000 1.024 231 G HN 0.517 nan 8.290 nan 0.000 0.754 232 D N -0.031 120.385 120.400 0.027 0.000 2.389 232 D HA 0.464 5.104 4.640 -0.000 0.000 0.206 232 D C 0.476 176.795 176.300 0.031 0.000 1.055 232 D CA 0.783 54.797 54.000 0.023 0.000 0.856 232 D CB 1.452 42.266 40.800 0.024 0.000 0.957 232 D HN 0.545 nan 8.370 nan 0.000 0.509 233 V N 0.284 120.230 119.914 0.054 0.000 2.555 233 V HA 0.539 4.659 4.120 -0.000 0.000 0.302 233 V C -0.901 175.262 176.094 0.114 0.000 1.038 233 V CA -0.208 62.150 62.300 0.095 0.000 0.887 233 V CB 2.044 33.947 31.823 0.133 0.000 0.991 233 V HN -0.081 nan 8.190 nan 0.000 0.434 234 T N 6.243 120.886 114.554 0.147 0.000 2.809 234 T HA 0.686 5.035 4.350 -0.000 0.000 0.284 234 T C -1.055 173.767 174.700 0.203 0.000 0.992 234 T CA -0.227 61.931 62.100 0.095 0.000 0.957 234 T CB 0.705 69.600 68.868 0.045 0.000 0.942 234 T HN 1.085 nan 8.240 nan 0.000 0.439 235 H N 0.486 119.589 119.070 0.055 0.000 2.977 235 H HA 0.789 5.345 4.556 -0.000 0.000 0.350 235 H C -0.640 174.686 175.328 -0.003 0.000 1.238 235 H CA -1.298 54.746 56.048 -0.008 0.000 1.124 235 H CB 1.182 30.916 29.762 -0.047 0.000 1.866 235 H HN 0.327 nan 8.280 nan 0.000 0.550 236 R N 0.326 120.846 120.500 0.032 0.000 2.596 236 R HA 0.626 4.966 4.340 -0.000 0.000 0.267 236 R C -0.302 176.080 176.300 0.138 0.000 1.026 236 R CA -0.747 55.365 56.100 0.020 0.000 1.087 236 R CB 1.269 31.602 30.300 0.055 0.000 1.132 236 R HN 0.743 nan 8.270 nan 0.000 0.531 237 I N -2.071 118.561 120.570 0.103 0.000 3.095 237 I HA 0.535 4.705 4.170 -0.000 0.000 0.310 237 I C -1.225 174.962 176.117 0.116 0.000 1.196 237 I CA -1.242 60.145 61.300 0.145 0.000 0.985 237 I CB 1.936 40.051 38.000 0.193 0.000 1.250 237 I HN 0.309 nan 8.210 nan 0.000 0.446 238 L N 1.969 123.253 121.223 0.100 0.000 2.341 238 L HA 0.789 5.128 4.340 -0.000 0.000 0.267 238 L C -0.431 176.509 176.870 0.117 0.000 1.009 238 L CA -0.561 54.338 54.840 0.099 0.000 0.819 238 L CB 2.414 44.505 42.059 0.053 0.000 1.323 238 L HN 0.882 nan 8.230 nan 0.000 0.425 239 T N -1.592 113.038 114.554 0.128 0.000 2.903 239 T HA 0.626 4.976 4.350 -0.000 0.000 0.299 239 T C -0.752 174.037 174.700 0.148 0.000 1.093 239 T CA -0.729 61.454 62.100 0.138 0.000 1.002 239 T CB 2.032 70.972 68.868 0.121 0.000 1.127 239 T HN 0.147 nan 8.240 nan 0.000 0.488 240 V N 3.724 123.734 119.914 0.161 0.000 2.311 240 V HA 0.290 4.410 4.120 -0.000 0.000 0.275 240 V C -1.528 174.644 176.094 0.130 0.000 1.022 240 V CA -1.834 60.570 62.300 0.173 0.000 0.830 240 V CB 0.860 32.814 31.823 0.219 0.000 1.012 240 V HN 0.752 nan 8.190 nan 0.000 0.452 241 P HA -0.219 nan 4.420 nan 0.000 0.218 241 P C 1.398 178.735 177.300 0.061 0.000 1.152 241 P CA 1.696 64.842 63.100 0.077 0.000 0.857 241 P CB 0.115 31.858 31.700 0.072 0.000 0.787 242 I N -5.950 114.658 120.570 0.064 0.000 3.883 242 I HA 0.390 4.560 4.170 -0.000 0.000 0.326 242 I C 0.594 176.733 176.117 0.037 0.000 1.283 242 I CA -0.356 60.965 61.300 0.037 0.000 1.161 242 I CB -0.086 37.922 38.000 0.014 0.000 1.012 242 I HN -0.244 nan 8.210 nan 0.000 0.421 243 A N 1.391 124.253 122.820 0.070 0.000 2.325 243 A HA 0.710 5.030 4.320 -0.000 0.000 0.333 243 A C -0.554 177.084 177.584 0.089 0.000 1.155 243 A CA -0.407 51.679 52.037 0.081 0.000 0.814 243 A CB 1.259 20.335 19.000 0.127 0.000 1.206 243 A HN 0.494 nan 8.150 nan 0.000 0.482 244 Q N 1.170 121.020 119.800 0.084 0.000 2.284 244 Q HA 0.301 4.641 4.340 -0.000 0.000 0.269 244 Q C -1.567 174.495 176.000 0.103 0.000 1.026 244 Q CA -0.780 55.074 55.803 0.085 0.000 0.831 244 Q CB 1.624 30.385 28.738 0.038 0.000 1.322 244 Q HN 0.800 nan 8.270 nan 0.000 0.419 245 D N 2.673 123.166 120.400 0.156 0.000 2.449 245 D HA -0.019 4.621 4.640 -0.000 0.000 0.236 245 D C -0.485 175.817 176.300 0.004 0.000 1.149 245 D CA 0.734 54.836 54.000 0.170 0.000 0.878 245 D CB 0.654 41.621 40.800 0.277 0.000 1.198 245 D HN 0.360 nan 8.370 nan 0.000 0.446 246 Q N 1.075 120.873 119.800 -0.003 0.000 2.465 246 Q HA 0.190 4.530 4.340 -0.000 0.000 0.237 246 Q C 1.325 177.163 176.000 -0.270 0.000 1.051 246 Q CA -0.498 55.259 55.803 -0.076 0.000 0.874 246 Q CB 1.391 30.138 28.738 0.014 0.000 1.207 246 Q HN 0.410 nan 8.270 nan 0.000 0.508 247 V N 0.397 120.015 119.914 -0.493 0.000 2.527 247 V HA -0.218 3.902 4.120 -0.000 0.000 0.255 247 V C 1.660 177.559 176.094 -0.324 0.000 1.081 247 V CA 2.289 64.087 62.300 -0.836 0.000 1.092 247 V CB -0.901 30.644 31.823 -0.463 0.000 0.673 247 V HN 0.800 nan 8.190 nan 0.000 0.470 248 G N -0.353 108.365 108.800 -0.137 0.000 2.470 248 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 248 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 248 G C 1.399 176.345 174.900 0.076 0.000 1.121 248 G CA 1.155 46.246 45.100 -0.014 0.000 0.766 248 G HN 0.462 nan 8.290 nan 0.000 0.553 249 M N -0.251 119.418 119.600 0.116 0.000 2.558 249 M HA 0.270 4.750 4.480 -0.000 0.000 0.255 249 M C 0.342 176.921 176.300 0.465 0.000 1.113 249 M CA -0.754 54.718 55.300 0.288 0.000 1.097 249 M CB -0.724 32.095 32.600 0.365 0.000 1.426 249 M HN 0.060 nan 8.290 nan 0.000 0.488 250 Y N 0.431 120.834 120.300 0.171 0.000 2.459 250 Y HA -0.074 4.476 4.550 -0.000 0.000 0.349 250 Y C 0.381 176.392 175.900 0.186 0.000 1.266 250 Y CA -0.981 57.164 58.100 0.074 0.000 1.483 250 Y CB -0.410 38.099 38.460 0.082 0.000 1.362 250 Y HN 0.140 nan 8.280 nan 0.000 0.628 251 Y N 2.816 123.262 120.300 0.244 0.000 2.365 251 Y HA 0.256 4.806 4.550 -0.000 0.000 0.340 251 Y C -0.132 175.952 175.900 0.306 0.000 1.016 251 Y CA -1.007 57.216 58.100 0.204 0.000 1.196 251 Y CB 0.364 38.862 38.460 0.064 0.000 1.167 251 Y HN 0.548 nan 8.280 nan 0.000 0.509 252 Q N 6.622 126.208 119.800 -0.357 0.000 2.360 252 Q HA 0.185 4.525 4.340 -0.000 0.000 0.254 252 Q C -0.759 174.841 176.000 -0.666 0.000 0.975 252 Q CA -0.695 54.864 55.803 -0.407 0.000 0.912 252 Q CB 0.787 29.436 28.738 -0.149 0.000 1.212 252 Q HN 0.878 nan 8.270 nan 0.000 0.452 253 Q N 5.196 124.622 119.800 -0.623 0.000 2.311 253 Q HA 0.208 4.548 4.340 -0.000 0.000 0.272 253 Q C -2.177 173.773 176.000 -0.083 0.000 1.012 253 Q CA -1.575 54.084 55.803 -0.241 0.000 0.891 253 Q CB 0.632 29.467 28.738 0.162 0.000 1.201 253 Q HN 0.386 nan 8.270 nan 0.000 0.391 254 P HA -0.056 nan 4.420 nan 0.000 0.263 254 P C 0.329 177.631 177.300 0.003 0.000 1.175 254 P CA 1.459 64.570 63.100 0.018 0.000 0.761 254 P CB 0.493 32.230 31.700 0.062 0.000 0.794 255 G N 1.108 109.898 108.800 -0.017 0.000 2.284 255 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.247 255 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.247 255 G C 0.168 175.039 174.900 -0.048 0.000 1.012 255 G CA -0.179 44.907 45.100 -0.024 0.000 0.618 255 G HN 0.536 nan 8.290 nan 0.000 0.521 256 Q N 0.573 120.328 119.800 -0.075 0.000 2.205 256 Q HA 0.705 5.045 4.340 -0.000 0.000 0.249 256 Q C 0.538 176.442 176.000 -0.162 0.000 0.948 256 Q CA 0.389 56.118 55.803 -0.123 0.000 0.895 256 Q CB 0.802 29.444 28.738 -0.161 0.000 1.249 256 Q HN 0.959 nan 8.270 nan 0.000 0.458 257 Q N 0.945 120.638 119.800 -0.178 0.000 2.312 257 Q HA 0.450 4.790 4.340 -0.000 0.000 0.236 257 Q C 0.066 175.914 176.000 -0.254 0.000 0.965 257 Q CA -0.402 55.298 55.803 -0.172 0.000 0.894 257 Q CB 0.063 nan 28.738 nan 0.000 1.225 257 Q HN 0.615 nan 8.270 nan 0.000 0.478 258 L N 1.020 122.128 121.223 -0.192 0.000 2.543 258 L HA 0.260 4.600 4.340 -0.000 0.000 0.285 258 L C 1.442 178.165 176.870 -0.245 0.000 1.236 258 L CA 1.273 56.005 54.840 -0.179 0.000 0.871 258 L CB 0.186 42.202 42.059 -0.071 0.000 1.121 258 L HN 1.382 nan 8.230 nan 0.000 0.501 259 A N 1.763 124.376 122.820 -0.346 0.000 3.250 259 A HA -0.158 4.162 4.320 -0.000 0.000 0.256 259 A C 0.486 177.449 177.584 -1.034 0.000 1.231 259 A CA 1.175 52.937 52.037 -0.459 0.000 1.193 259 A CB -2.099 16.922 19.000 0.035 0.000 1.149 259 A HN 0.675 nan 8.150 nan 0.000 0.930 260 T N 0.366 114.147 114.554 -1.288 0.000 2.886 260 T HA 0.623 4.973 4.350 -0.000 0.000 0.292 260 T C -0.740 173.382 174.700 -0.963 0.000 1.012 260 T CA -0.287 61.294 62.100 -0.865 0.000 0.982 260 T CB 1.366 69.999 68.868 -0.393 0.000 1.018 260 T HN 0.606 nan 8.240 nan 0.000 0.451 261 W N 2.357 123.597 121.300 -0.100 0.000 3.138 261 W HA 0.514 5.174 4.660 -0.000 0.000 0.331 261 W C -1.320 175.240 176.519 0.069 0.000 1.166 261 W CA -0.949 56.417 57.345 0.036 0.000 1.212 261 W CB 1.456 30.946 29.460 0.050 0.000 1.399 261 W HN 0.293 nan 8.180 nan 0.000 0.514 262 I N 3.085 123.872 120.570 0.362 0.000 2.354 262 I HA 0.146 4.316 4.170 -0.000 0.000 0.286 262 I C 0.188 176.325 176.117 0.032 0.000 1.007 262 I CA -1.055 60.332 61.300 0.145 0.000 1.167 262 I CB 1.031 39.060 38.000 0.049 0.000 1.320 262 I HN -0.031 nan 8.210 nan 0.000 0.458 263 V N 9.666 129.579 119.914 -0.003 0.000 2.425 263 V HA 0.086 4.206 4.120 -0.000 0.000 0.276 263 V C -1.838 174.005 176.094 -0.418 0.000 1.017 263 V CA -0.977 61.156 62.300 -0.277 0.000 1.062 263 V CB 0.057 31.865 31.823 -0.025 0.000 0.997 263 V HN 0.559 nan 8.190 nan 0.000 0.476 264 P HA 0.142 nan 4.420 nan 0.000 0.270 264 P C -2.566 174.557 177.300 -0.295 0.000 1.227 264 P CA -0.975 61.883 63.100 -0.404 0.000 0.788 264 P CB -0.173 31.273 31.700 -0.422 0.000 0.926 265 P HA 0.077 nan 4.420 nan 0.000 0.268 265 P C 0.769 177.958 177.300 -0.184 0.000 1.205 265 P CA 1.029 64.027 63.100 -0.170 0.000 0.771 265 P CB 0.063 31.697 31.700 -0.111 0.000 0.858 266 G N 0.954 109.630 108.800 -0.206 0.000 2.180 266 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.263 266 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.263 266 G C 0.071 174.826 174.900 -0.240 0.000 0.989 266 G CA 0.072 45.064 45.100 -0.180 0.000 0.692 266 G HN 0.587 nan 8.290 nan 0.000 0.526 267 Q N -1.812 117.745 119.800 -0.406 0.000 2.495 267 Q HA 0.777 5.117 4.340 -0.000 0.000 0.283 267 Q C -1.048 174.593 176.000 -0.598 0.000 1.097 267 Q CA -0.928 54.687 55.803 -0.313 0.000 0.836 267 Q CB 1.676 30.302 28.738 -0.188 0.000 1.426 267 Q HN 0.310 nan 8.270 nan 0.000 0.459 268 Y N -0.575 119.768 120.300 0.071 0.000 2.588 268 Y HA 0.451 5.001 4.550 -0.000 0.000 0.343 268 Y C -1.243 174.756 175.900 0.165 0.000 1.065 268 Y CA -0.836 57.325 58.100 0.100 0.000 1.038 268 Y CB 1.499 39.959 38.460 -0.001 0.000 1.297 268 Y HN 0.514 nan 8.280 nan 0.000 0.467 269 F N 4.151 124.207 119.950 0.178 0.000 2.388 269 F HA 0.581 5.108 4.527 0.000 0.000 0.358 269 F C -0.906 174.821 175.800 -0.121 0.000 1.122 269 F CA -0.798 57.173 58.000 -0.049 0.000 1.056 269 F CB 0.555 39.513 39.000 -0.071 0.000 1.155 269 F HN 0.267 nan 8.300 nan 0.000 0.461 270 M N 7.062 126.309 119.600 -0.588 0.000 2.472 270 M HA 0.538 5.018 4.480 -0.000 0.000 0.331 270 M C -0.838 175.173 176.300 -0.481 0.000 1.170 270 M CA -0.378 54.705 55.300 -0.363 0.000 1.009 270 M CB 2.013 34.465 32.600 -0.247 0.000 1.672 270 M HN 0.608 nan 8.290 nan 0.000 0.453 271 M N 0.482 119.958 119.600 -0.207 0.000 2.413 271 M HA 0.517 4.997 4.480 -0.000 0.000 0.287 271 M C -0.109 176.152 176.300 -0.065 0.000 1.186 271 M CA -0.671 54.518 55.300 -0.185 0.000 0.927 271 M CB 2.851 35.367 32.600 -0.140 0.000 1.715 271 M HN 0.817 nan 8.290 nan 0.000 0.478 272 G N 0.335 109.110 108.800 -0.042 0.000 2.400 272 G HA2 0.325 4.285 3.960 -0.000 0.000 0.301 272 G HA3 0.325 4.285 3.960 -0.000 0.000 0.301 272 G C -0.044 174.859 174.900 0.004 0.000 1.154 272 G CA -0.424 44.670 45.100 -0.010 0.000 0.852 272 G HN 0.780 nan 8.290 nan 0.000 0.511 273 D N 0.203 120.599 120.400 -0.007 0.000 2.219 273 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 273 D C 1.061 177.385 176.300 0.040 0.000 0.970 273 D CA 0.782 54.813 54.000 0.052 0.000 0.851 273 D CB 0.229 41.051 40.800 0.037 0.000 0.943 273 D HN 0.342 nan 8.370 nan 0.000 0.488 274 N N 1.419 120.105 118.700 -0.023 0.000 3.298 274 N HA 0.001 4.741 4.740 -0.000 0.000 0.292 274 N C 0.913 176.449 175.510 0.043 0.000 1.271 274 N CA -0.162 52.865 53.050 -0.038 0.000 1.184 274 N CB -0.040 38.347 38.487 -0.166 0.000 1.452 274 N HN -0.121 nan 8.380 nan 0.000 0.534 275 R N 0.209 120.765 120.500 0.093 0.000 2.198 275 R HA -0.161 4.179 4.340 -0.000 0.000 0.258 275 R C 0.130 176.534 176.300 0.173 0.000 1.173 275 R CA 1.299 57.479 56.100 0.133 0.000 0.991 275 R CB -0.090 30.329 30.300 0.199 0.000 0.879 275 R HN 0.524 nan 8.270 nan 0.000 0.460 276 D N -0.261 120.246 120.400 0.178 0.000 2.349 276 D HA 0.028 4.668 4.640 -0.000 0.000 0.214 276 D C 0.038 176.455 176.300 0.196 0.000 1.063 276 D CA 0.226 54.351 54.000 0.209 0.000 0.847 276 D CB 0.185 41.111 40.800 0.210 0.000 0.933 276 D HN 0.124 nan 8.370 nan 0.000 0.513 277 N N 0.467 119.262 118.700 0.158 0.000 2.644 277 N HA 0.044 4.784 4.740 -0.000 0.000 0.313 277 N C -1.068 174.501 175.510 0.099 0.000 1.863 277 N CA 0.036 53.177 53.050 0.153 0.000 0.918 277 N CB 1.337 39.952 38.487 0.213 0.000 1.320 277 N HN -0.164 nan 8.380 nan 0.000 0.490 278 S N 0.035 115.799 115.700 0.106 0.000 2.720 278 S HA 0.596 5.066 4.470 -0.000 0.000 0.278 278 S C -1.099 173.573 174.600 0.120 0.000 1.172 278 S CA -0.515 57.743 58.200 0.096 0.000 1.019 278 S CB 0.850 64.088 63.200 0.063 0.000 1.049 278 S HN 0.257 nan 8.310 nan 0.000 0.483 279 A N 4.563 127.469 122.820 0.143 0.000 2.527 279 A HA 0.607 4.927 4.320 -0.000 0.000 0.313 279 A C 0.044 177.730 177.584 0.170 0.000 1.410 279 A CA -0.291 51.843 52.037 0.161 0.000 1.060 279 A CB -0.464 18.683 19.000 0.245 0.000 1.137 279 A HN 0.919 nan 8.150 nan 0.000 0.542 280 D N 0.541 120.775 120.400 -0.278 0.000 2.808 280 D HA 0.353 4.993 4.640 -0.000 0.000 0.249 280 D C 1.064 176.173 176.300 -1.985 0.000 1.151 280 D CA 0.104 53.523 54.000 -0.969 0.000 1.089 280 D CB -0.204 40.276 40.800 -0.533 0.000 1.295 280 D HN 0.073 nan 8.370 nan 0.000 0.631 281 S N -1.087 113.418 115.700 -1.993 0.000 2.407 281 S HA -0.210 4.260 4.470 -0.000 0.000 0.235 281 S C 1.738 175.357 174.600 -1.634 0.000 1.036 281 S CA 1.286 58.268 58.200 -2.029 0.000 1.013 281 S CB -0.482 61.156 63.200 -2.604 0.000 0.820 281 S HN 0.329 nan 8.310 nan 0.000 0.476 282 R N -0.694 118.956 120.500 -1.416 0.000 2.127 282 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 282 R C 1.551 177.306 176.300 -0.909 0.000 1.134 282 R CA 1.616 56.980 56.100 -1.226 0.000 0.975 282 R CB -0.230 29.309 30.300 -1.268 0.000 0.865 282 R HN 0.522 nan 8.270 nan 0.000 0.447 283 Y N -1.872 118.125 120.300 -0.505 0.000 2.559 283 Y HA 0.033 4.583 4.550 -0.000 0.000 0.279 283 Y C 1.551 177.402 175.900 -0.082 0.000 1.117 283 Y CA 0.010 58.015 58.100 -0.158 0.000 1.263 283 Y CB 0.256 38.664 38.460 -0.086 0.000 1.230 283 Y HN 0.190 nan 8.280 nan 0.000 0.528 284 W N -0.021 121.235 121.300 -0.075 0.000 2.771 284 W HA 0.671 5.331 4.660 -0.000 0.000 0.412 284 W C 0.311 176.478 176.519 -0.587 0.000 0.965 284 W CA -0.143 57.049 57.345 -0.255 0.000 2.045 284 W CB -0.275 29.053 29.460 -0.219 0.000 1.176 284 W HN 0.206 nan 8.180 nan 0.000 0.634 285 G N 2.263 110.681 108.800 -0.637 0.000 2.681 285 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 285 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 285 G C -0.789 173.699 174.900 -0.686 0.000 1.353 285 G CA -0.514 43.999 45.100 -0.979 0.000 0.872 285 G HN 0.153 nan 8.290 nan 0.000 0.557 286 F N -0.802 119.021 119.950 -0.212 0.000 2.378 286 F HA 0.553 5.080 4.527 -0.000 0.000 0.319 286 F C 1.066 176.805 175.800 -0.101 0.000 1.155 286 F CA -0.625 57.297 58.000 -0.129 0.000 1.157 286 F CB 1.229 40.207 39.000 -0.037 0.000 1.252 286 F HN 0.274 nan 8.300 nan 0.000 0.550 287 V N 2.696 122.669 119.914 0.098 0.000 2.334 287 V HA 0.315 4.435 4.120 -0.000 0.000 0.281 287 V C -2.323 173.824 176.094 0.088 0.000 1.016 287 V CA -2.110 60.166 62.300 -0.040 0.000 0.832 287 V CB 1.216 32.832 31.823 -0.344 0.000 0.999 287 V HN 0.489 nan 8.190 nan 0.000 0.439 288 P HA 0.119 nan 4.420 nan 0.000 0.268 288 P C 0.871 178.253 177.300 0.137 0.000 1.205 288 P CA -0.028 63.115 63.100 0.071 0.000 0.771 288 P CB 0.978 32.691 31.700 0.021 0.000 0.858 289 E N 3.695 124.009 120.200 0.190 0.000 2.114 289 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 289 E C 1.847 178.514 176.600 0.113 0.000 1.008 289 E CA 2.282 58.817 56.400 0.224 0.000 0.810 289 E CB -0.725 29.090 29.700 0.193 0.000 0.739 289 E HN 0.483 nan 8.360 nan 0.000 0.456 290 A N 0.229 123.095 122.820 0.076 0.000 2.024 290 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 290 A C 1.704 179.322 177.584 0.057 0.000 1.164 290 A CA 1.902 53.970 52.037 0.052 0.000 0.643 290 A CB -0.623 18.397 19.000 0.033 0.000 0.806 290 A HN 0.351 nan 8.150 nan 0.000 0.451 291 N N -0.430 118.312 118.700 0.070 0.000 2.412 291 N HA 0.160 4.900 4.740 -0.000 0.000 0.184 291 N C -0.146 175.453 175.510 0.149 0.000 1.101 291 N CA 0.092 53.202 53.050 0.099 0.000 0.881 291 N CB -0.178 38.369 38.487 0.099 0.000 0.969 291 N HN 0.456 nan 8.380 nan 0.000 0.459 292 L N 0.921 122.212 121.223 0.112 0.000 2.433 292 L HA 0.091 4.431 4.340 -0.000 0.000 0.275 292 L C 1.096 178.014 176.870 0.080 0.000 1.128 292 L CA -0.340 54.563 54.840 0.106 0.000 0.875 292 L CB 0.749 42.819 42.059 0.017 0.000 1.171 292 L HN -0.035 nan 8.230 nan 0.000 0.463 293 V N 3.066 123.034 119.914 0.090 0.000 2.331 293 V HA 0.234 4.354 4.120 -0.000 0.000 0.242 293 V C 1.150 177.264 176.094 0.033 0.000 1.034 293 V CA 1.463 63.792 62.300 0.050 0.000 1.027 293 V CB -0.036 31.809 31.823 0.036 0.000 0.667 293 V HN 1.022 nan 8.190 nan 0.000 0.457 294 G N -0.055 108.768 108.800 0.037 0.000 2.348 294 G HA2 0.496 4.456 3.960 -0.000 0.000 0.296 294 G HA3 0.496 4.456 3.960 -0.000 0.000 0.296 294 G C -1.389 173.530 174.900 0.032 0.000 1.258 294 G CA -0.522 44.594 45.100 0.026 0.000 0.868 294 G HN 0.465 nan 8.290 nan 0.000 0.488 295 R N -1.047 119.474 120.500 0.035 0.000 2.686 295 R HA 0.811 5.151 4.340 -0.000 0.000 0.283 295 R C -0.242 176.082 176.300 0.041 0.000 0.978 295 R CA -0.279 55.843 56.100 0.035 0.000 0.897 295 R CB 2.024 32.342 30.300 0.030 0.000 1.192 295 R HN 1.178 nan 8.270 nan 0.000 0.457 296 A N 1.581 124.416 122.820 0.026 0.000 2.454 296 A HA 0.273 4.593 4.320 -0.000 0.000 0.260 296 A C 0.843 178.439 177.584 0.020 0.000 1.106 296 A CA 0.066 52.113 52.037 0.018 0.000 0.780 296 A CB 0.332 19.332 19.000 -0.000 0.000 1.044 296 A HN 0.954 nan 8.150 nan 0.000 0.498 297 T N -1.104 113.456 114.554 0.010 0.000 2.975 297 T HA 0.604 4.954 4.350 -0.000 0.000 0.257 297 T C 0.389 175.079 174.700 -0.016 0.000 1.003 297 T CA 0.713 62.813 62.100 -0.000 0.000 0.932 297 T CB -0.011 68.846 68.868 -0.019 0.000 1.087 297 T HN 1.950 nan 8.240 nan 0.000 0.512 298 A N 0.421 123.231 122.820 -0.016 0.000 2.515 298 A HA 0.701 5.021 4.320 -0.000 0.000 0.292 298 A C -2.057 175.555 177.584 0.048 0.000 1.065 298 A CA -1.000 51.041 52.037 0.007 0.000 0.641 298 A CB 0.482 19.473 19.000 -0.014 0.000 1.306 298 A HN 0.323 nan 8.150 nan 0.000 0.441 299 I N 1.767 122.378 120.570 0.068 0.000 2.389 299 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 299 I C 0.687 176.896 176.117 0.152 0.000 0.999 299 I CA -0.412 60.928 61.300 0.067 0.000 1.129 299 I CB 1.434 39.438 38.000 0.007 0.000 1.288 299 I HN 0.953 nan 8.210 nan 0.000 0.444 300 W N 5.933 127.302 121.300 0.115 0.000 3.107 300 W HA 0.378 5.038 4.660 -0.000 0.000 0.293 300 W C -0.456 176.120 176.519 0.095 0.000 1.239 300 W CA 0.004 57.434 57.345 0.141 0.000 1.653 300 W CB 0.629 30.268 29.460 0.299 0.000 1.068 300 W HN 0.342 nan 8.180 nan 0.000 0.615 301 M N 1.193 120.497 119.600 -0.494 0.000 2.732 301 M HA 0.415 4.895 4.480 -0.000 0.000 0.272 301 M C -1.436 174.764 176.300 -0.168 0.000 1.203 301 M CA -0.501 54.482 55.300 -0.529 0.000 0.841 301 M CB 2.113 33.874 32.600 -1.398 0.000 1.685 301 M HN -0.178 nan 8.290 nan 0.000 0.492 302 S N 1.089 116.762 115.700 -0.046 0.000 2.570 302 S HA 0.886 5.356 4.470 -0.000 0.000 0.286 302 S C -1.741 172.886 174.600 0.046 0.000 1.143 302 S CA -0.328 57.898 58.200 0.044 0.000 0.921 302 S CB 0.587 63.779 63.200 -0.015 0.000 1.108 302 S HN 1.045 nan 8.310 nan 0.000 0.456 303 F N 0.555 120.550 119.950 0.075 0.000 2.562 303 F HA 0.797 5.324 4.527 -0.000 0.000 0.319 303 F C -0.119 175.687 175.800 0.010 0.000 1.154 303 F CA -0.365 57.665 58.000 0.050 0.000 0.931 303 F CB 0.357 39.414 39.000 0.096 0.000 1.198 303 F HN 0.949 nan 8.300 nan 0.000 0.444 314 L N 0.110 121.336 121.223 0.006 0.000 2.379 314 L HA 0.962 5.302 4.340 -0.000 0.000 0.269 314 L C 0.730 177.603 176.870 0.005 0.000 1.084 314 L CA -1.088 53.752 54.840 0.000 0.000 0.802 314 L CB 0.269 42.322 42.059 -0.009 0.000 1.175 314 L HN 0.288 nan 8.230 nan 0.000 0.448 315 R N 2.762 123.264 120.500 0.003 0.000 2.835 315 R HA 0.465 4.805 4.340 -0.000 0.000 0.290 315 R C 0.706 177.009 176.300 0.004 0.000 1.410 315 R CA -0.238 55.867 56.100 0.009 0.000 1.590 315 R CB 0.413 30.722 30.300 0.015 0.000 1.288 315 R HN 0.778 nan 8.270 nan 0.000 0.637 316 L N 0.018 121.242 121.223 0.003 0.000 2.450 316 L HA -0.167 4.173 4.340 -0.000 0.000 0.224 316 L C 2.201 179.079 176.870 0.013 0.000 1.149 316 L CA 1.338 56.181 54.840 0.005 0.000 0.816 316 L CB -0.458 41.604 42.059 0.005 0.000 0.932 316 L HN 0.446 nan 8.230 nan 0.000 0.449 317 S N 0.909 116.618 115.700 0.014 0.000 2.406 317 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 317 S C 1.851 176.464 174.600 0.022 0.000 1.020 317 S CA 0.363 58.573 58.200 0.017 0.000 0.965 317 S CB -0.270 62.940 63.200 0.016 0.000 0.798 317 S HN 0.617 nan 8.310 nan 0.000 0.488 318 R N 0.851 121.363 120.500 0.021 0.000 2.391 318 R HA 0.391 4.731 4.340 -0.000 0.000 0.249 318 R C -0.104 176.209 176.300 0.021 0.000 0.957 318 R CA -0.176 55.937 56.100 0.022 0.000 1.093 318 R CB -0.562 29.751 30.300 0.022 0.000 1.156 318 R HN 0.384 nan 8.270 nan 0.000 0.526 319 I N 2.071 122.657 120.570 0.026 0.000 2.363 319 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 319 I C 0.477 176.627 176.117 0.054 0.000 1.075 319 I CA 0.386 61.712 61.300 0.043 0.000 1.333 319 I CB 1.112 39.142 38.000 0.050 0.000 1.415 319 I HN 0.496 nan 8.210 nan 0.000 0.502 320 G N 4.164 113.000 108.800 0.060 0.000 2.344 320 G HA2 0.296 4.256 3.960 -0.000 0.000 0.282 320 G HA3 0.296 4.256 3.960 -0.000 0.000 0.282 320 G C -0.598 174.330 174.900 0.046 0.000 1.281 320 G CA -0.320 44.812 45.100 0.053 0.000 0.877 320 G HN 0.711 nan 8.290 nan 0.000 0.494 321 G N -0.524 108.301 108.800 0.042 0.000 2.569 321 G HA2 0.684 4.644 3.960 -0.000 0.000 0.249 321 G HA3 0.684 4.644 3.960 -0.000 0.000 0.249 321 G C 0.163 175.112 174.900 0.082 0.000 1.216 321 G CA 0.352 45.481 45.100 0.048 0.000 0.845 321 G HN 1.557 nan 8.290 nan 0.000 0.568 322 I N -1.600 119.026 120.570 0.093 0.000 3.191 322 I HA 0.752 4.922 4.170 -0.000 0.000 0.313 322 I C -0.690 175.530 176.117 0.171 0.000 1.193 322 I CA -1.278 60.077 61.300 0.092 0.000 0.968 322 I CB 2.830 40.828 38.000 -0.003 0.000 1.262 322 I HN 0.768 nan 8.210 nan 0.000 0.456 323 H N 0.000 119.078 119.070 0.014 0.000 2.539 323 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 323 H CA 0.000 56.057 56.048 0.016 0.000 1.023 323 H CB 0.000 29.781 29.762 0.032 0.000 1.292 323 H HN 0.000 nan 8.280 nan 0.000 0.496