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 2aem_1_A DATA FIRST_RESID 113 DATA SEQUENCE AKSRHVVICG WSESTLECLR ELRGSEVFVL AEDENVRKKV LRSGANFVHG DATA SEQUENCE DPTRVSDLEK ANVRGARAVI VDLESDSETI HCILGIRKID ESVRIIAEAE DATA SEQUENCE RYENIEQLRM AGADQVISPF VISGRLMSRS IDDGYEAMFV QDVLAEESTR DATA SEQUENCE RMVEVPIPEG SKLEGVSVLD ADIHDVTGVI IIGVGRGDEL IIDPPRDYSF DATA SEQUENCE RAGDIILGIG KPEEIERLKN YISALV 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 113 A HA 0.000 nan 4.320 nan 0.000 0.244 113 A C 0.000 177.587 177.584 0.005 0.000 1.274 113 A CA 0.000 52.042 52.037 0.008 0.000 0.836 113 A CB 0.000 19.005 19.000 0.008 0.000 0.831 114 K N -1.087 119.315 120.400 0.003 0.000 2.526 114 K HA 0.821 5.141 4.320 -0.000 0.000 0.256 114 K C 0.293 176.893 176.600 0.000 0.000 1.035 114 K CA -0.367 55.919 56.287 -0.002 0.000 1.011 114 K CB 1.208 33.702 32.500 -0.010 0.000 1.343 114 K HN 0.339 nan 8.250 nan 0.000 0.510 115 S N -0.453 115.244 115.700 -0.005 0.000 2.569 115 S HA 0.235 4.705 4.470 -0.000 0.000 0.215 115 S C -0.596 174.001 174.600 -0.005 0.000 1.096 115 S CA -0.616 57.586 58.200 0.002 0.000 1.183 115 S CB -0.036 63.168 63.200 0.007 0.000 1.324 115 S HN 0.621 nan 8.310 nan 0.000 0.421 116 R N 1.261 121.743 120.500 -0.030 0.000 2.568 116 R HA 0.499 4.839 4.340 -0.000 0.000 0.206 116 R C 0.098 176.390 176.300 -0.013 0.000 1.178 116 R CA -0.003 56.041 56.100 -0.093 0.000 1.040 116 R CB 0.085 30.267 30.300 -0.198 0.000 1.562 116 R HN 0.677 nan 8.270 nan 0.000 0.512 117 H N -1.994 117.136 119.070 0.100 0.000 2.544 117 H HA 0.615 5.170 4.556 -0.000 0.000 0.342 117 H C -0.929 174.484 175.328 0.142 0.000 1.185 117 H CA -1.113 55.027 56.048 0.154 0.000 1.264 117 H CB 0.732 30.681 29.762 0.313 0.000 1.607 117 H HN 0.117 nan 8.280 nan 0.000 0.550 118 V N 1.799 121.943 119.914 0.383 0.000 2.628 118 V HA 0.400 4.520 4.120 -0.000 0.000 0.306 118 V C -0.395 175.851 176.094 0.253 0.000 1.045 118 V CA -0.946 61.512 62.300 0.262 0.000 0.905 118 V CB 1.867 33.777 31.823 0.146 0.000 0.997 118 V HN 0.691 nan 8.190 nan 0.000 0.436 119 V N 5.569 125.599 119.914 0.192 0.000 2.417 119 V HA 0.530 4.650 4.120 -0.000 0.000 0.291 119 V C -0.317 175.845 176.094 0.113 0.000 1.024 119 V CA -0.407 61.984 62.300 0.151 0.000 0.861 119 V CB 1.749 33.621 31.823 0.082 0.000 0.985 119 V HN 0.663 nan 8.190 nan 0.000 0.436 120 I N 3.871 124.513 120.570 0.119 0.000 2.362 120 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 120 I C -0.486 175.696 176.117 0.108 0.000 0.994 120 I CA -0.199 61.163 61.300 0.102 0.000 1.158 120 I CB 1.534 39.600 38.000 0.110 0.000 1.315 120 I HN 0.516 nan 8.210 nan 0.000 0.451 121 C N 5.356 124.706 119.300 0.083 0.000 2.273 121 C HA 0.824 5.284 4.460 -0.000 0.000 0.328 121 C C 0.748 175.798 174.990 0.100 0.000 1.275 121 C CA -0.351 58.715 59.018 0.080 0.000 1.704 121 C CB -0.136 27.631 27.740 0.046 0.000 2.326 121 C HN 1.081 nan 8.230 nan 0.000 0.517 122 G N 3.247 112.135 108.800 0.146 0.000 2.705 122 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.686 122 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.686 122 G C -1.001 174.051 174.900 0.253 0.000 1.285 122 G CA -0.518 44.689 45.100 0.178 0.000 0.800 122 G HN 0.959 nan 8.290 nan 0.000 0.611 123 W N 2.819 124.168 121.300 0.082 0.000 2.702 123 W HA 0.739 5.399 4.660 0.000 0.000 0.331 123 W C 0.256 176.811 176.519 0.059 0.000 1.049 123 W CA 0.000 57.390 57.345 0.074 0.000 1.230 123 W CB 2.101 31.610 29.460 0.081 0.000 1.408 123 W HN 1.697 nan 8.180 nan 0.000 0.492 124 S N 2.828 118.076 115.700 -0.753 0.000 2.656 124 S HA 0.163 4.633 4.470 -0.000 0.000 0.265 124 S C 0.243 174.481 174.600 -0.605 0.000 1.132 124 S CA -0.609 57.327 58.200 -0.441 0.000 0.819 124 S CB 1.872 64.981 63.200 -0.153 0.000 1.119 124 S HN 0.469 nan 8.310 nan 0.000 0.476 125 E N 1.397 121.422 120.200 -0.291 0.000 2.118 125 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 125 E C 2.030 178.476 176.600 -0.256 0.000 0.992 125 E CA 1.750 58.006 56.400 -0.240 0.000 0.804 125 E CB -0.689 28.942 29.700 -0.116 0.000 0.741 125 E HN 0.570 nan 8.360 nan 0.000 0.458 126 S N 0.386 115.963 115.700 -0.205 0.000 2.353 126 S HA -0.151 4.319 4.470 -0.000 0.000 0.222 126 S C 2.116 176.591 174.600 -0.210 0.000 1.035 126 S CA 1.748 59.853 58.200 -0.158 0.000 1.025 126 S CB -0.487 62.656 63.200 -0.094 0.000 0.902 126 S HN 0.309 nan 8.310 nan 0.000 0.440 127 T N 2.423 116.790 114.554 -0.311 0.000 2.759 127 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 127 T C 1.740 176.177 174.700 -0.439 0.000 1.042 127 T CA 1.161 63.048 62.100 -0.354 0.000 1.140 127 T CB -0.392 68.205 68.868 -0.450 0.000 0.864 127 T HN 0.217 nan 8.240 nan 0.000 0.455 128 L N 1.175 122.027 121.223 -0.620 0.000 2.056 128 L HA 0.047 4.387 4.340 -0.000 0.000 0.207 128 L C 2.356 179.125 176.870 -0.167 0.000 1.078 128 L CA 1.821 56.404 54.840 -0.428 0.000 0.749 128 L CB -0.575 41.266 42.059 -0.364 0.000 0.901 128 L HN 0.018 nan 8.230 nan 0.000 0.433 129 E N -0.749 119.359 120.200 -0.153 0.000 2.072 129 E HA -0.227 4.123 4.350 -0.000 0.000 0.190 129 E C 2.355 178.915 176.600 -0.067 0.000 0.982 129 E CA 1.242 57.590 56.400 -0.086 0.000 0.803 129 E CB -0.623 29.028 29.700 -0.083 0.000 0.755 129 E HN 0.664 nan 8.360 nan 0.000 0.453 130 C N 0.447 119.697 119.300 -0.083 0.000 2.425 130 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 130 C C 2.700 177.673 174.990 -0.029 0.000 1.280 130 C CA 0.812 59.799 59.018 -0.052 0.000 1.744 130 C CB -1.152 26.552 27.740 -0.059 0.000 1.989 130 C HN 0.395 nan 8.230 nan 0.000 0.491 131 L N 1.105 122.307 121.223 -0.034 0.000 2.217 131 L HA 0.044 4.384 4.340 -0.000 0.000 0.211 131 L C 2.687 179.565 176.870 0.014 0.000 1.107 131 L CA 1.605 56.451 54.840 0.011 0.000 0.783 131 L CB -0.812 41.278 42.059 0.051 0.000 0.919 131 L HN 0.317 nan 8.230 nan 0.000 0.442 132 R N -0.650 119.849 120.500 -0.001 0.000 2.062 132 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 132 R C 1.928 178.227 176.300 -0.001 0.000 1.128 132 R CA 1.240 57.341 56.100 0.002 0.000 0.960 132 R CB -0.383 29.913 30.300 -0.007 0.000 0.855 132 R HN 0.379 nan 8.270 nan 0.000 0.432 133 E N 0.858 121.054 120.200 -0.007 0.000 2.267 133 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 133 E C 1.629 178.231 176.600 0.002 0.000 0.998 133 E CA 0.925 57.322 56.400 -0.005 0.000 0.830 133 E CB 0.081 29.776 29.700 -0.009 0.000 0.751 133 E HN 0.389 nan 8.360 nan 0.000 0.491 134 L N 0.451 121.678 121.223 0.007 0.000 2.667 134 L HA 0.161 4.501 4.340 -0.000 0.000 0.232 134 L C 0.875 177.751 176.870 0.010 0.000 1.138 134 L CA -0.443 54.404 54.840 0.012 0.000 0.921 134 L CB 0.146 42.218 42.059 0.020 0.000 1.180 134 L HN -0.198 nan 8.230 nan 0.000 0.487 135 R N 1.901 122.406 120.500 0.008 0.000 2.586 135 R HA 0.215 4.555 4.340 -0.000 0.000 0.346 135 R C 0.712 177.014 176.300 0.003 0.000 1.044 135 R CA 0.856 56.960 56.100 0.006 0.000 1.004 135 R CB -0.645 29.658 30.300 0.006 0.000 0.968 135 R HN 0.321 nan 8.270 nan 0.000 0.438 136 G N 1.823 110.623 108.800 0.001 0.000 2.165 136 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.144 136 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.144 136 G C -0.750 174.153 174.900 0.005 0.000 1.049 136 G CA -0.104 44.997 45.100 0.002 0.000 0.741 136 G HN 0.831 nan 8.290 nan 0.000 0.493 137 S N -1.155 114.546 115.700 0.003 0.000 2.570 137 S HA 0.690 5.160 4.470 -0.000 0.000 0.270 137 S C -0.830 173.767 174.600 -0.005 0.000 1.149 137 S CA -0.771 57.436 58.200 0.012 0.000 0.837 137 S CB 2.425 65.641 63.200 0.026 0.000 1.124 137 S HN 0.391 nan 8.310 nan 0.000 0.465 138 E N 1.101 121.307 120.200 0.011 0.000 2.180 138 E HA 0.489 4.839 4.350 -0.000 0.000 0.283 138 E C -1.150 175.413 176.600 -0.061 0.000 1.061 138 E CA -0.425 55.946 56.400 -0.049 0.000 0.861 138 E CB 0.503 30.223 29.700 0.033 0.000 1.056 138 E HN 0.495 nan 8.360 nan 0.000 0.407 139 V N 5.225 125.010 119.914 -0.216 0.000 2.769 139 V HA 0.454 4.574 4.120 -0.000 0.000 0.312 139 V C -0.796 175.056 176.094 -0.404 0.000 1.061 139 V CA -0.815 61.398 62.300 -0.144 0.000 0.931 139 V CB 1.512 33.318 31.823 -0.028 0.000 1.010 139 V HN 0.518 nan 8.190 nan 0.000 0.433 140 F N 2.003 121.947 119.950 -0.010 0.000 2.477 140 F HA 0.623 5.150 4.527 -0.000 0.000 0.335 140 F C -0.073 175.736 175.800 0.015 0.000 1.130 140 F CA -0.812 57.170 58.000 -0.030 0.000 0.948 140 F CB 2.022 40.948 39.000 -0.124 0.000 1.154 140 F HN 0.145 nan 8.300 nan 0.000 0.439 141 V N 5.275 125.302 119.914 0.188 0.000 2.347 141 V HA 0.294 4.414 4.120 -0.000 0.000 0.280 141 V C -0.214 175.944 176.094 0.105 0.000 1.021 141 V CA -0.690 61.736 62.300 0.210 0.000 0.847 141 V CB 1.612 33.641 31.823 0.343 0.000 0.990 141 V HN 0.609 nan 8.190 nan 0.000 0.444 142 L N 5.362 126.630 121.223 0.074 0.000 2.264 142 L HA 0.852 5.192 4.340 -0.000 0.000 0.289 142 L C 0.012 176.917 176.870 0.059 0.000 1.044 142 L CA -0.029 54.791 54.840 -0.032 0.000 0.807 142 L CB 1.206 43.253 42.059 -0.021 0.000 1.192 142 L HN 0.814 nan 8.230 nan 0.000 0.425 143 A N 3.806 126.644 122.820 0.030 0.000 2.604 143 A HA 0.385 4.705 4.320 -0.000 0.000 0.295 143 A C 0.036 177.782 177.584 0.270 0.000 1.067 143 A CA -0.574 51.597 52.037 0.222 0.000 0.683 143 A CB 1.510 20.768 19.000 0.429 0.000 1.281 143 A HN 0.811 nan 8.150 nan 0.000 0.407 144 E N 0.213 120.563 120.200 0.250 0.000 2.051 144 E HA -0.088 4.262 4.350 -0.000 0.000 0.189 144 E C -0.272 176.533 176.600 0.343 0.000 0.979 144 E CA 0.596 57.164 56.400 0.279 0.000 0.803 144 E CB 0.091 29.887 29.700 0.159 0.000 0.761 144 E HN 0.711 nan 8.360 nan 0.000 0.451 145 D N 1.282 121.806 120.400 0.206 0.000 2.363 145 D HA -0.071 4.569 4.640 -0.000 0.000 0.263 145 D C 0.619 176.895 176.300 -0.041 0.000 1.258 145 D CA 0.404 54.454 54.000 0.084 0.000 0.907 145 D CB 0.789 41.603 40.800 0.024 0.000 1.107 145 D HN 0.038 nan 8.370 nan 0.000 0.495 146 E N 3.250 123.357 120.200 -0.155 0.000 2.204 146 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 146 E C 1.204 177.539 176.600 -0.441 0.000 0.989 146 E CA 0.433 56.581 56.400 -0.419 0.000 0.824 146 E CB 0.198 29.668 29.700 -0.384 0.000 0.756 146 E HN 0.462 nan 8.360 nan 0.000 0.477 147 N N 0.352 118.865 118.700 -0.312 0.000 2.061 147 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 147 N C 1.886 177.108 175.510 -0.479 0.000 1.030 147 N CA 1.332 54.193 53.050 -0.315 0.000 0.856 147 N CB -0.357 37.998 38.487 -0.219 0.000 1.023 147 N HN 0.081 nan 8.380 nan 0.000 0.424 148 V N 1.967 121.507 119.914 -0.623 0.000 2.439 148 V HA -0.274 3.846 4.120 -0.000 0.000 0.253 148 V C 2.572 178.066 176.094 -1.000 0.000 1.074 148 V CA 1.535 63.277 62.300 -0.930 0.000 1.076 148 V CB -0.561 30.613 31.823 -1.083 0.000 0.664 148 V HN 0.368 nan 8.190 nan 0.000 0.461 149 R N 0.226 119.983 120.500 -1.238 0.000 2.159 149 R HA -0.291 4.049 4.340 -0.000 0.000 0.249 149 R C 2.380 178.333 176.300 -0.578 0.000 1.136 149 R CA 2.396 57.773 56.100 -1.205 0.000 0.951 149 R CB -0.293 29.447 30.300 -0.934 0.000 0.876 149 R HN 0.502 nan 8.270 nan 0.000 0.440 150 K N 0.249 120.386 120.400 -0.438 0.000 2.001 150 K HA -0.236 4.084 4.320 -0.000 0.000 0.214 150 K C 2.247 178.708 176.600 -0.231 0.000 1.050 150 K CA 2.080 58.206 56.287 -0.268 0.000 0.934 150 K CB -0.259 32.111 32.500 -0.218 0.000 0.718 150 K HN 0.062 nan 8.250 nan 0.000 0.443 151 K N 0.901 121.128 120.400 -0.289 0.000 2.074 151 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 151 K C 1.962 178.496 176.600 -0.110 0.000 1.048 151 K CA 1.097 57.270 56.287 -0.191 0.000 0.926 151 K CB -0.195 32.142 32.500 -0.270 0.000 0.713 151 K HN -0.040 nan 8.250 nan 0.000 0.444 152 V N 0.755 120.543 119.914 -0.210 0.000 2.358 152 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 152 V C 2.125 178.217 176.094 -0.004 0.000 1.047 152 V CA 1.659 63.945 62.300 -0.024 0.000 1.035 152 V CB -0.406 31.421 31.823 0.007 0.000 0.658 152 V HN 0.257 nan 8.190 nan 0.000 0.452 153 L N -0.373 120.815 121.223 -0.058 0.000 2.056 153 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 153 L C 2.431 179.284 176.870 -0.028 0.000 1.078 153 L CA 1.305 56.124 54.840 -0.034 0.000 0.749 153 L CB -0.508 41.521 42.059 -0.049 0.000 0.901 153 L HN 0.166 nan 8.230 nan 0.000 0.433 154 R N -0.014 120.462 120.500 -0.040 0.000 2.386 154 R HA -0.011 4.328 4.340 -0.000 0.000 0.216 154 R C 0.273 176.573 176.300 0.000 0.000 1.119 154 R CA 0.309 56.395 56.100 -0.024 0.000 1.158 154 R CB 0.030 30.310 30.300 -0.034 0.000 1.057 154 R HN 0.192 nan 8.270 nan 0.000 0.489 155 S N -1.739 113.967 115.700 0.010 0.000 2.993 155 S HA 0.200 4.670 4.470 -0.000 0.000 0.257 155 S C 0.599 175.209 174.600 0.016 0.000 0.997 155 S CA 0.112 58.329 58.200 0.028 0.000 1.191 155 S CB 1.646 64.888 63.200 0.069 0.000 1.143 155 S HN 0.583 nan 8.310 nan 0.000 0.655 156 G N 1.846 110.645 108.800 -0.001 0.000 2.253 156 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.251 156 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.251 156 G C 0.357 175.233 174.900 -0.040 0.000 0.998 156 G CA 0.123 45.212 45.100 -0.017 0.000 0.621 156 G HN 0.977 nan 8.290 nan 0.000 0.524 157 A N -0.002 122.804 122.820 -0.025 0.000 2.272 157 A HA 0.648 4.968 4.320 -0.000 0.000 0.275 157 A C 0.296 177.839 177.584 -0.068 0.000 1.096 157 A CA -0.168 51.833 52.037 -0.060 0.000 0.822 157 A CB 0.312 19.319 19.000 0.011 0.000 1.088 157 A HN 0.379 nan 8.150 nan 0.000 0.495 158 N N 0.272 118.872 118.700 -0.166 0.000 2.426 158 N HA 0.356 5.096 4.740 -0.000 0.000 0.275 158 N C -1.412 174.152 175.510 0.089 0.000 1.019 158 N CA -0.020 52.970 53.050 -0.100 0.000 0.941 158 N CB 1.429 39.714 38.487 -0.337 0.000 1.123 158 N HN 0.531 nan 8.380 nan 0.000 0.486 159 F N 2.335 122.284 119.950 -0.001 0.000 2.394 159 F HA 0.356 4.883 4.527 -0.000 0.000 0.340 159 F C -0.412 175.437 175.800 0.081 0.000 1.105 159 F CA -0.745 57.271 58.000 0.027 0.000 1.124 159 F CB 0.854 39.835 39.000 -0.032 0.000 1.145 159 F HN 0.105 nan 8.300 nan 0.000 0.505 160 V N 6.530 126.023 119.914 -0.701 0.000 2.325 160 V HA 0.122 4.242 4.120 -0.000 0.000 0.280 160 V C -0.270 175.304 176.094 -0.868 0.000 1.016 160 V CA -0.740 61.250 62.300 -0.517 0.000 0.818 160 V CB 0.820 32.528 31.823 -0.192 0.000 1.019 160 V HN 0.774 nan 8.190 nan 0.000 0.434 161 H N 4.065 122.608 119.070 -0.879 0.000 3.160 161 H HA 0.525 5.080 4.556 -0.000 0.000 0.257 161 H C 0.496 175.684 175.328 -0.234 0.000 1.140 161 H CA 0.554 56.288 56.048 -0.523 0.000 1.492 161 H CB 0.396 30.122 29.762 -0.060 0.000 1.529 161 H HN 0.850 nan 8.280 nan 0.000 0.490 162 G N 3.620 112.365 108.800 -0.090 0.000 2.489 162 G HA2 0.007 3.967 3.960 -0.000 0.000 0.305 162 G HA3 0.007 3.967 3.960 -0.000 0.000 0.305 162 G C -1.776 173.096 174.900 -0.047 0.000 1.311 162 G CA -0.711 44.315 45.100 -0.124 0.000 0.813 162 G HN 0.523 nan 8.290 nan 0.000 0.480 163 D N 0.327 120.692 120.400 -0.059 0.000 2.303 163 D HA 0.433 5.073 4.640 -0.000 0.000 0.236 163 D C -1.420 174.849 176.300 -0.052 0.000 1.068 163 D CA -2.051 51.928 54.000 -0.034 0.000 0.830 163 D CB 2.609 43.385 40.800 -0.040 0.000 1.109 163 D HN 0.012 nan 8.370 nan 0.000 0.496 164 P HA -0.070 nan 4.420 nan 0.000 0.230 164 P C 0.987 178.222 177.300 -0.108 0.000 1.158 164 P CA 0.798 63.870 63.100 -0.047 0.000 0.769 164 P CB 0.085 31.783 31.700 -0.004 0.000 0.807 165 T N -4.050 110.409 114.554 -0.159 0.000 3.065 165 T HA 0.140 4.490 4.350 -0.000 0.000 0.252 165 T C 0.999 175.486 174.700 -0.355 0.000 1.099 165 T CA -0.125 61.747 62.100 -0.380 0.000 1.063 165 T CB -0.227 68.365 68.868 -0.459 0.000 0.948 165 T HN 0.036 nan 8.240 nan 0.000 0.506 166 R N 1.127 121.519 120.500 -0.180 0.000 2.202 166 R HA 0.427 4.767 4.340 -0.000 0.000 0.334 166 R C 1.201 177.440 176.300 -0.102 0.000 1.036 166 R CA -0.276 55.751 56.100 -0.121 0.000 0.878 166 R CB 1.592 31.843 30.300 -0.083 0.000 1.067 166 R HN 0.041 nan 8.270 nan 0.000 0.457 167 V N 2.955 122.818 119.914 -0.086 0.000 2.469 167 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 167 V C 1.978 178.037 176.094 -0.058 0.000 1.064 167 V CA 2.679 64.941 62.300 -0.065 0.000 1.066 167 V CB -0.121 31.676 31.823 -0.043 0.000 0.667 167 V HN 0.941 nan 8.190 nan 0.000 0.461 168 S N -1.107 114.559 115.700 -0.057 0.000 2.406 168 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 168 S C 1.708 176.267 174.600 -0.068 0.000 1.020 168 S CA 1.290 59.456 58.200 -0.056 0.000 0.965 168 S CB -0.499 62.672 63.200 -0.050 0.000 0.798 168 S HN 0.697 nan 8.310 nan 0.000 0.488 169 D N 1.732 122.087 120.400 -0.076 0.000 2.194 169 D HA 0.103 4.743 4.640 -0.000 0.000 0.204 169 D C 1.985 178.232 176.300 -0.088 0.000 0.964 169 D CA 0.701 54.650 54.000 -0.086 0.000 0.846 169 D CB -0.229 40.518 40.800 -0.088 0.000 0.962 169 D HN 0.389 nan 8.370 nan 0.000 0.490 170 L N 0.992 122.167 121.223 -0.079 0.000 2.083 170 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 170 L C 2.325 179.143 176.870 -0.086 0.000 1.083 170 L CA 1.100 55.896 54.840 -0.074 0.000 0.752 170 L CB -0.357 41.666 42.059 -0.061 0.000 0.899 170 L HN -0.021 nan 8.230 nan 0.000 0.433 171 E N 0.428 120.580 120.200 -0.080 0.000 2.051 171 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 171 E C 2.074 178.604 176.600 -0.118 0.000 0.991 171 E CA 1.072 57.421 56.400 -0.085 0.000 0.799 171 E CB -0.056 29.605 29.700 -0.065 0.000 0.748 171 E HN 0.435 nan 8.360 nan 0.000 0.449 172 K N 0.305 120.636 120.400 -0.115 0.000 2.360 172 K HA -0.054 4.266 4.320 -0.000 0.000 0.201 172 K C 1.651 178.133 176.600 -0.198 0.000 1.046 172 K CA 0.847 57.054 56.287 -0.133 0.000 0.945 172 K CB 0.085 32.520 32.500 -0.107 0.000 0.750 172 K HN 0.033 nan 8.250 nan 0.000 0.464 173 A N 1.275 123.971 122.820 -0.207 0.000 2.345 173 A HA 0.039 4.359 4.320 -0.000 0.000 0.225 173 A C -0.207 177.086 177.584 -0.486 0.000 1.243 173 A CA -0.244 51.626 52.037 -0.278 0.000 0.875 173 A CB -0.027 18.892 19.000 -0.135 0.000 0.929 173 A HN 0.348 nan 8.150 nan 0.000 0.502 174 N N -1.060 117.399 118.700 -0.402 0.000 2.783 174 N HA -0.142 4.598 4.740 -0.000 0.000 0.247 174 N C 0.698 176.110 175.510 -0.163 0.000 1.089 174 N CA 0.849 53.675 53.050 -0.374 0.000 0.690 174 N CB -1.889 36.115 38.487 -0.805 0.000 0.991 174 N HN 0.254 nan 8.380 nan 0.000 0.552 175 V N -0.487 119.371 119.914 -0.093 0.000 2.626 175 V HA -0.162 3.958 4.120 -0.000 0.000 0.252 175 V C 1.933 178.048 176.094 0.035 0.000 1.067 175 V CA 2.270 64.565 62.300 -0.008 0.000 1.081 175 V CB -0.460 31.348 31.823 -0.024 0.000 0.686 175 V HN 0.687 nan 8.190 nan 0.000 0.468 176 R N 0.412 120.922 120.500 0.015 0.000 2.489 176 R HA 0.437 4.777 4.340 -0.000 0.000 0.287 176 R C 1.440 177.763 176.300 0.037 0.000 1.053 176 R CA 0.395 56.505 56.100 0.018 0.000 1.036 176 R CB -1.304 28.994 30.300 -0.002 0.000 0.966 176 R HN 1.246 nan 8.270 nan 0.000 0.432 177 G N 0.031 108.839 108.800 0.013 0.000 2.283 177 G HA2 0.108 4.068 3.960 -0.000 0.000 0.280 177 G HA3 0.108 4.068 3.960 -0.000 0.000 0.280 177 G C 0.593 175.459 174.900 -0.056 0.000 1.029 177 G CA 0.954 46.043 45.100 -0.018 0.000 0.840 177 G HN 2.068 nan 8.290 nan 0.000 0.505 178 A N -0.823 122.014 122.820 0.029 0.000 2.304 178 A HA 0.763 5.083 4.320 -0.000 0.000 0.271 178 A C 1.401 178.985 177.584 -0.001 0.000 1.091 178 A CA 0.704 52.773 52.037 0.055 0.000 0.812 178 A CB 0.389 19.550 19.000 0.268 0.000 1.056 178 A HN 0.556 nan 8.150 nan 0.000 0.489 179 R N 0.063 120.562 120.500 -0.001 0.000 2.096 179 R HA 0.127 4.467 4.340 -0.000 0.000 0.235 179 R C 0.371 176.694 176.300 0.039 0.000 1.127 179 R CA 1.610 57.715 56.100 0.008 0.000 0.968 179 R CB -0.111 30.203 30.300 0.023 0.000 0.861 179 R HN 1.045 nan 8.270 nan 0.000 0.440 180 A N -0.853 122.011 122.820 0.074 0.000 2.590 180 A HA 0.471 4.791 4.320 -0.000 0.000 0.294 180 A C -1.665 175.969 177.584 0.084 0.000 1.046 180 A CA -0.750 51.325 52.037 0.064 0.000 0.684 180 A CB 1.696 20.726 19.000 0.051 0.000 1.279 180 A HN -0.020 nan 8.150 nan 0.000 0.415 181 V N 2.097 122.049 119.914 0.064 0.000 2.487 181 V HA 0.525 4.645 4.120 -0.000 0.000 0.298 181 V C -0.457 175.667 176.094 0.049 0.000 1.028 181 V CA -0.236 62.101 62.300 0.062 0.000 0.860 181 V CB 1.484 33.336 31.823 0.048 0.000 0.991 181 V HN 0.693 nan 8.190 nan 0.000 0.427 182 I N 4.874 125.475 120.570 0.052 0.000 2.354 182 I HA 0.522 4.692 4.170 -0.000 0.000 0.292 182 I C -0.657 175.484 176.117 0.039 0.000 0.989 182 I CA -0.668 60.656 61.300 0.040 0.000 1.188 182 I CB 1.987 40.009 38.000 0.037 0.000 1.342 182 I HN 0.291 nan 8.210 nan 0.000 0.457 183 V N 4.797 124.730 119.914 0.032 0.000 2.448 183 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 183 V C -0.840 175.273 176.094 0.031 0.000 1.025 183 V CA -0.393 61.927 62.300 0.034 0.000 0.859 183 V CB 1.827 33.668 31.823 0.029 0.000 0.988 183 V HN 0.696 nan 8.190 nan 0.000 0.431 184 D N 4.259 124.680 120.400 0.036 0.000 2.527 184 D HA 0.364 5.004 4.640 -0.000 0.000 0.242 184 D C -0.970 175.358 176.300 0.047 0.000 1.285 184 D CA -0.275 53.746 54.000 0.034 0.000 0.886 184 D CB 0.693 41.502 40.800 0.014 0.000 1.402 184 D HN 0.149 nan 8.370 nan 0.000 0.528 185 L N 1.385 122.639 121.223 0.050 0.000 2.448 185 L HA 0.497 4.837 4.340 -0.000 0.000 0.258 185 L C 2.088 178.992 176.870 0.056 0.000 1.104 185 L CA -0.060 54.817 54.840 0.061 0.000 0.800 185 L CB -0.098 41.995 42.059 0.057 0.000 1.241 185 L HN 0.515 nan 8.230 nan 0.000 0.472 186 E N -0.314 119.925 120.200 0.064 0.000 2.520 186 E HA 0.171 4.521 4.350 -0.000 0.000 0.201 186 E C 0.609 177.228 176.600 0.032 0.000 1.122 186 E CA 0.688 57.122 56.400 0.056 0.000 0.896 186 E CB 0.011 29.751 29.700 0.067 0.000 0.891 186 E HN 0.378 nan 8.360 nan 0.000 0.533 187 S N -1.408 114.306 115.700 0.024 0.000 2.556 187 S HA 0.301 4.771 4.470 -0.000 0.000 0.280 187 S C -0.715 173.888 174.600 0.005 0.000 1.141 187 S CA -0.384 57.820 58.200 0.006 0.000 0.883 187 S CB 1.402 64.612 63.200 0.018 0.000 1.103 187 S HN 0.146 nan 8.310 nan 0.000 0.453 188 D N 1.775 122.164 120.400 -0.017 0.000 2.178 188 D HA -0.010 4.630 4.640 -0.000 0.000 0.202 188 D C 1.774 178.076 176.300 0.005 0.000 0.974 188 D CA 1.279 55.271 54.000 -0.013 0.000 0.841 188 D CB 0.025 40.805 40.800 -0.033 0.000 0.953 188 D HN 0.390 nan 8.370 nan 0.000 0.478 189 S N 0.462 116.165 115.700 0.005 0.000 2.356 189 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 189 S C 1.807 176.440 174.600 0.055 0.000 1.032 189 S CA 0.954 59.163 58.200 0.014 0.000 1.005 189 S CB -0.126 63.076 63.200 0.003 0.000 0.867 189 S HN 0.356 nan 8.310 nan 0.000 0.449 190 E N 0.266 120.507 120.200 0.067 0.000 2.153 190 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 190 E C 2.056 178.712 176.600 0.092 0.000 0.988 190 E CA 1.333 57.797 56.400 0.106 0.000 0.811 190 E CB -0.164 29.584 29.700 0.079 0.000 0.746 190 E HN 0.402 nan 8.360 nan 0.000 0.466 191 T N 1.029 115.618 114.554 0.059 0.000 2.777 191 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 191 T C 1.926 176.658 174.700 0.053 0.000 1.040 191 T CA 0.764 62.892 62.100 0.045 0.000 1.141 191 T CB -0.113 68.773 68.868 0.030 0.000 0.868 191 T HN 0.113 nan 8.240 nan 0.000 0.444 192 I N 0.417 121.020 120.570 0.056 0.000 2.226 192 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 192 I C 2.581 178.764 176.117 0.109 0.000 1.100 192 I CA 1.283 62.616 61.300 0.055 0.000 1.374 192 I CB -0.371 37.647 38.000 0.030 0.000 1.057 192 I HN 0.249 nan 8.210 nan 0.000 0.413 193 H N 0.489 119.559 119.070 -0.000 0.000 2.321 193 H HA -0.212 4.344 4.556 -0.000 0.000 0.300 193 H C 2.389 177.719 175.328 0.003 0.000 1.087 193 H CA 1.763 57.812 56.048 0.001 0.000 1.319 193 H CB -0.591 29.172 29.762 0.002 0.000 1.379 193 H HN 0.471 nan 8.280 nan 0.000 0.501 194 C N 0.273 119.591 119.300 0.030 0.000 2.413 194 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 194 C C 2.942 177.925 174.990 -0.011 0.000 1.228 194 C CA 1.162 60.151 59.018 -0.050 0.000 1.731 194 C CB -1.445 26.285 27.740 -0.016 0.000 2.042 194 C HN 0.613 nan 8.230 nan 0.000 0.468 195 I N 0.805 121.389 120.570 0.022 0.000 2.151 195 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 195 I C 2.624 178.756 176.117 0.025 0.000 1.080 195 I CA 1.916 63.229 61.300 0.022 0.000 1.339 195 I CB -0.575 37.440 38.000 0.025 0.000 1.039 195 I HN 0.409 nan 8.210 nan 0.000 0.409 196 L N 0.461 121.713 121.223 0.049 0.000 2.013 196 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 196 L C 2.712 179.603 176.870 0.036 0.000 1.073 196 L CA 1.838 56.710 54.840 0.054 0.000 0.753 196 L CB -1.328 40.792 42.059 0.102 0.000 0.890 196 L HN 0.377 nan 8.230 nan 0.000 0.432 197 G N 0.081 108.893 108.800 0.019 0.000 2.418 197 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 197 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 197 G C 1.573 176.463 174.900 -0.015 0.000 1.158 197 G CA 0.802 45.892 45.100 -0.017 0.000 0.771 197 G HN 0.296 nan 8.290 nan 0.000 0.545 198 I N 0.208 120.771 120.570 -0.012 0.000 2.127 198 I HA -0.171 3.999 4.170 -0.000 0.000 0.241 198 I C 2.958 179.074 176.117 -0.001 0.000 1.075 198 I CA 0.935 62.231 61.300 -0.007 0.000 1.334 198 I CB -0.219 37.781 38.000 0.000 0.000 1.040 198 I HN 0.031 nan 8.210 nan 0.000 0.405 199 R N 1.187 121.690 120.500 0.005 0.000 2.139 199 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 199 R C 2.092 178.395 176.300 0.004 0.000 1.145 199 R CA 1.190 57.294 56.100 0.006 0.000 0.976 199 R CB -0.595 29.711 30.300 0.009 0.000 0.866 199 R HN 0.478 nan 8.270 nan 0.000 0.449 200 K N 0.140 120.542 120.400 0.003 0.000 2.148 200 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 200 K C 2.108 178.706 176.600 -0.004 0.000 1.050 200 K CA 0.999 57.287 56.287 0.001 0.000 0.942 200 K CB 0.007 32.508 32.500 0.002 0.000 0.724 200 K HN 0.184 nan 8.250 nan 0.000 0.446 201 I N -0.136 120.430 120.570 -0.007 0.000 2.494 201 I HA -0.066 4.104 4.170 -0.000 0.000 0.250 201 I C 0.553 176.666 176.117 -0.006 0.000 1.112 201 I CA 0.502 61.796 61.300 -0.011 0.000 1.438 201 I CB 0.304 38.294 38.000 -0.017 0.000 1.111 201 I HN 0.043 nan 8.210 nan 0.000 0.431 202 D N 0.901 121.299 120.400 -0.002 0.000 2.616 202 D HA 0.055 4.695 4.640 -0.000 0.000 0.238 202 D C 0.046 176.347 176.300 0.003 0.000 1.354 202 D CA -0.216 53.784 54.000 0.000 0.000 0.970 202 D CB 1.277 42.079 40.800 0.004 0.000 1.369 202 D HN 0.344 nan 8.370 nan 0.000 0.585 203 E N 1.294 121.495 120.200 0.002 0.000 2.476 203 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 203 E C 0.684 177.287 176.600 0.004 0.000 1.064 203 E CA 0.118 56.520 56.400 0.003 0.000 0.866 203 E CB 0.165 29.867 29.700 0.003 0.000 0.952 203 E HN 0.249 nan 8.360 nan 0.000 0.492 204 S N -0.278 115.425 115.700 0.004 0.000 2.575 204 S HA 0.076 4.546 4.470 -0.000 0.000 0.230 204 S C 0.790 175.394 174.600 0.007 0.000 1.062 204 S CA -0.237 57.966 58.200 0.004 0.000 0.913 204 S CB 0.158 63.360 63.200 0.002 0.000 0.837 204 S HN 0.144 nan 8.310 nan 0.000 0.487 205 V N 3.819 123.739 119.914 0.009 0.000 2.644 205 V HA 0.154 4.274 4.120 -0.000 0.000 0.305 205 V C 0.556 176.660 176.094 0.017 0.000 1.053 205 V CA -0.012 62.297 62.300 0.014 0.000 1.186 205 V CB 0.096 31.931 31.823 0.020 0.000 0.895 205 V HN 0.579 nan 8.190 nan 0.000 0.490 206 R N 5.731 126.243 120.500 0.019 0.000 2.449 206 R HA 0.349 4.689 4.340 -0.000 0.000 0.296 206 R C -0.567 175.748 176.300 0.025 0.000 1.047 206 R CA -0.028 56.084 56.100 0.020 0.000 1.018 206 R CB 0.228 30.540 30.300 0.021 0.000 0.962 206 R HN 0.766 nan 8.270 nan 0.000 0.428 207 I N 6.009 126.591 120.570 0.021 0.000 2.406 207 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 207 I C -0.804 175.325 176.117 0.020 0.000 0.999 207 I CA -0.933 60.380 61.300 0.022 0.000 1.124 207 I CB 1.832 39.843 38.000 0.018 0.000 1.289 207 I HN 0.489 nan 8.210 nan 0.000 0.441 208 I N 5.873 126.457 120.570 0.023 0.000 2.406 208 I HA 0.685 4.855 4.170 -0.000 0.000 0.290 208 I C 0.039 176.169 176.117 0.021 0.000 0.999 208 I CA -0.051 61.261 61.300 0.021 0.000 1.124 208 I CB 1.843 39.856 38.000 0.022 0.000 1.289 208 I HN 0.599 nan 8.210 nan 0.000 0.441 209 A N 4.606 127.437 122.820 0.019 0.000 2.430 209 A HA 0.815 5.135 4.320 -0.000 0.000 0.300 209 A C -0.957 176.642 177.584 0.025 0.000 1.124 209 A CA -0.618 51.432 52.037 0.021 0.000 0.766 209 A CB 1.533 20.543 19.000 0.017 0.000 1.328 209 A HN 0.654 nan 8.150 nan 0.000 0.424 210 E N 0.663 120.882 120.200 0.032 0.000 2.158 210 E HA 0.602 4.952 4.350 -0.000 0.000 0.271 210 E C -0.514 176.114 176.600 0.045 0.000 0.911 210 E CA -0.654 55.776 56.400 0.050 0.000 0.767 210 E CB 1.434 31.173 29.700 0.064 0.000 1.120 210 E HN 0.863 nan 8.360 nan 0.000 0.405 211 A N 3.960 126.809 122.820 0.049 0.000 2.305 211 A HA 0.214 4.534 4.320 -0.000 0.000 0.322 211 A C 0.548 178.149 177.584 0.028 0.000 1.187 211 A CA -0.494 51.555 52.037 0.020 0.000 0.825 211 A CB 1.256 20.256 19.000 -0.000 0.000 1.164 211 A HN 0.943 nan 8.150 nan 0.000 0.498 212 E N 1.789 121.943 120.200 -0.077 0.000 2.166 212 E HA 0.038 4.388 4.350 -0.000 0.000 0.192 212 E C 0.216 176.674 176.600 -0.237 0.000 0.967 212 E CA 0.307 56.527 56.400 -0.300 0.000 0.840 212 E CB 0.188 29.624 29.700 -0.440 0.000 0.795 212 E HN 0.707 nan 8.360 nan 0.000 0.470 213 R N 0.053 120.489 120.500 -0.107 0.000 2.514 213 R HA 0.166 4.506 4.340 -0.000 0.000 0.301 213 R C 0.039 176.370 176.300 0.051 0.000 0.962 213 R CA -0.487 55.597 56.100 -0.027 0.000 0.882 213 R CB 0.868 31.144 30.300 -0.040 0.000 1.143 213 R HN 0.121 nan 8.270 nan 0.000 0.452 214 Y N 2.584 122.877 120.300 -0.013 0.000 2.165 214 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 214 Y C 1.249 177.148 175.900 -0.001 0.000 1.155 214 Y CA 2.103 60.206 58.100 0.005 0.000 1.164 214 Y CB 0.252 38.719 38.460 0.013 0.000 0.978 214 Y HN 0.633 nan 8.280 nan 0.000 0.513 215 E N -0.152 120.100 120.200 0.087 0.000 2.396 215 E HA -0.167 4.183 4.350 -0.000 0.000 0.200 215 E C 1.290 177.857 176.600 -0.054 0.000 1.023 215 E CA 1.146 57.554 56.400 0.012 0.000 0.857 215 E CB -0.261 29.465 29.700 0.044 0.000 0.775 215 E HN 0.483 nan 8.360 nan 0.000 0.525 216 N N -0.224 118.436 118.700 -0.068 0.000 2.325 216 N HA 0.126 4.866 4.740 -0.000 0.000 0.182 216 N C 1.397 176.851 175.510 -0.092 0.000 1.088 216 N CA 0.152 53.163 53.050 -0.066 0.000 0.879 216 N CB 0.259 38.719 38.487 -0.045 0.000 0.983 216 N HN 0.212 nan 8.380 nan 0.000 0.471 217 I N 1.512 121.986 120.570 -0.159 0.000 2.118 217 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 217 I C 2.488 178.533 176.117 -0.121 0.000 1.070 217 I CA 1.430 62.632 61.300 -0.164 0.000 1.327 217 I CB -0.162 37.664 38.000 -0.290 0.000 1.034 217 I HN 0.221 nan 8.210 nan 0.000 0.405 218 E N 0.731 120.852 120.200 -0.131 0.000 2.038 218 E HA -0.349 4.001 4.350 -0.000 0.000 0.195 218 E C 2.186 178.754 176.600 -0.053 0.000 1.000 218 E CA 1.855 58.205 56.400 -0.083 0.000 0.803 218 E CB -0.079 29.576 29.700 -0.074 0.000 0.750 218 E HN 0.331 nan 8.360 nan 0.000 0.448 219 Q N 0.332 120.103 119.800 -0.049 0.000 2.135 219 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 219 Q C 2.049 178.034 176.000 -0.025 0.000 0.981 219 Q CA 1.226 57.010 55.803 -0.031 0.000 0.856 219 Q CB -0.250 28.471 28.738 -0.029 0.000 0.902 219 Q HN 0.306 nan 8.270 nan 0.000 0.425 220 L N -0.154 121.050 121.223 -0.031 0.000 2.056 220 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 220 L C 2.376 179.237 176.870 -0.016 0.000 1.078 220 L CA 1.718 56.546 54.840 -0.019 0.000 0.749 220 L CB -0.422 41.623 42.059 -0.024 0.000 0.901 220 L HN 0.149 nan 8.230 nan 0.000 0.433 221 R N -1.302 119.182 120.500 -0.026 0.000 2.066 221 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 221 R C 2.258 178.551 176.300 -0.013 0.000 1.131 221 R CA 1.537 57.625 56.100 -0.020 0.000 0.955 221 R CB -0.351 29.932 30.300 -0.028 0.000 0.851 221 R HN 0.281 nan 8.270 nan 0.000 0.432 222 M N -0.083 119.507 119.600 -0.015 0.000 2.267 222 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 222 M C 2.309 178.607 176.300 -0.004 0.000 1.063 222 M CA 1.563 56.857 55.300 -0.010 0.000 1.090 222 M CB -0.228 32.364 32.600 -0.012 0.000 1.392 222 M HN 0.260 nan 8.290 nan 0.000 0.422 223 A N -0.467 122.352 122.820 -0.002 0.000 2.014 223 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 223 A C 1.843 179.432 177.584 0.008 0.000 1.163 223 A CA 1.573 53.614 52.037 0.007 0.000 0.652 223 A CB -0.390 18.618 19.000 0.012 0.000 0.808 223 A HN 0.617 nan 8.150 nan 0.000 0.449 224 G N -3.049 105.754 108.800 0.005 0.000 2.559 224 G HA2 0.306 4.266 3.960 -0.000 0.000 0.202 224 G HA3 0.306 4.266 3.960 -0.000 0.000 0.202 224 G C 0.241 175.145 174.900 0.006 0.000 0.992 224 G CA 0.016 45.120 45.100 0.006 0.000 0.764 224 G HN 1.254 nan 8.290 nan 0.000 0.525 225 A N 0.701 123.523 122.820 0.004 0.000 2.492 225 A HA 0.528 4.848 4.320 -0.000 0.000 0.254 225 A C 1.074 178.660 177.584 0.004 0.000 1.091 225 A CA 0.746 52.786 52.037 0.005 0.000 0.768 225 A CB 0.285 19.286 19.000 0.002 0.000 1.028 225 A HN 0.175 nan 8.150 nan 0.000 0.498 226 D N 0.276 120.681 120.400 0.008 0.000 2.249 226 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 226 D C 0.353 176.657 176.300 0.008 0.000 0.962 226 D CA 1.215 55.220 54.000 0.008 0.000 0.860 226 D CB 0.408 41.215 40.800 0.011 0.000 0.955 226 D HN 0.625 nan 8.370 nan 0.000 0.505 227 Q N 0.489 120.295 119.800 0.009 0.000 2.268 227 Q HA 0.336 4.676 4.340 -0.000 0.000 0.266 227 Q C -1.806 174.199 176.000 0.009 0.000 1.006 227 Q CA -0.455 55.354 55.803 0.010 0.000 0.824 227 Q CB 2.276 31.023 28.738 0.014 0.000 1.306 227 Q HN -0.256 nan 8.270 nan 0.000 0.424 228 V N 5.337 125.254 119.914 0.005 0.000 2.513 228 V HA 0.624 4.744 4.120 -0.000 0.000 0.299 228 V C -0.248 175.857 176.094 0.017 0.000 1.035 228 V CA -0.583 61.719 62.300 0.004 0.000 0.889 228 V CB 1.696 33.509 31.823 -0.017 0.000 0.988 228 V HN 0.768 nan 8.190 nan 0.000 0.440 229 I N 3.709 124.298 120.570 0.031 0.000 2.436 229 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 229 I C -0.037 176.126 176.117 0.077 0.000 1.010 229 I CA -0.315 61.014 61.300 0.049 0.000 1.098 229 I CB 2.256 40.281 38.000 0.041 0.000 1.266 229 I HN 0.676 nan 8.210 nan 0.000 0.434 230 S N 4.890 120.653 115.700 0.105 0.000 2.426 230 S HA 0.397 4.867 4.470 -0.000 0.000 0.236 230 S C -2.245 172.468 174.600 0.189 0.000 1.368 230 S CA -1.378 56.921 58.200 0.165 0.000 1.154 230 S CB 0.980 64.294 63.200 0.189 0.000 1.037 230 S HN 0.340 nan 8.310 nan 0.000 0.481 231 P HA -0.086 nan 4.420 nan 0.000 0.216 231 P C 0.773 178.065 177.300 -0.013 0.000 1.150 231 P CA 1.145 64.276 63.100 0.052 0.000 0.843 231 P CB -0.090 31.588 31.700 -0.036 0.000 0.787 232 F N -1.382 118.587 119.950 0.031 0.000 2.206 232 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 232 F C 2.331 178.149 175.800 0.029 0.000 1.090 232 F CA 0.608 58.624 58.000 0.027 0.000 1.323 232 F CB -1.221 37.797 39.000 0.030 0.000 1.028 232 F HN -0.286 nan 8.300 nan 0.000 0.492 233 V N 0.776 120.835 119.914 0.242 0.000 2.261 233 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 233 V C 2.289 178.429 176.094 0.076 0.000 1.047 233 V CA 1.883 64.264 62.300 0.135 0.000 1.015 233 V CB -0.591 31.327 31.823 0.159 0.000 0.642 233 V HN 0.288 nan 8.190 nan 0.000 0.446 234 I N 0.002 120.618 120.570 0.076 0.000 2.151 234 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 234 I C 2.742 178.864 176.117 0.009 0.000 1.080 234 I CA 2.033 63.355 61.300 0.038 0.000 1.339 234 I CB -0.472 37.546 38.000 0.030 0.000 1.039 234 I HN 0.362 nan 8.210 nan 0.000 0.409 235 S N 0.683 116.372 115.700 -0.018 0.000 2.345 235 S HA -0.127 4.343 4.470 -0.000 0.000 0.220 235 S C 2.170 176.761 174.600 -0.016 0.000 1.031 235 S CA 1.608 59.779 58.200 -0.049 0.000 0.996 235 S CB -0.756 62.363 63.200 -0.135 0.000 0.882 235 S HN 0.541 nan 8.310 nan 0.000 0.445 236 G N 1.291 110.099 108.800 0.014 0.000 2.469 236 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 236 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 236 G C 1.541 176.445 174.900 0.007 0.000 1.136 236 G CA 1.079 46.192 45.100 0.021 0.000 0.759 236 G HN 0.588 nan 8.290 nan 0.000 0.562 237 R N -0.136 120.368 120.500 0.006 0.000 2.066 237 R HA 0.135 4.475 4.340 -0.000 0.000 0.232 237 R C 2.562 178.863 176.300 0.002 0.000 1.131 237 R CA 0.899 56.999 56.100 -0.000 0.000 0.955 237 R CB -0.423 29.877 30.300 -0.000 0.000 0.851 237 R HN 0.363 nan 8.270 nan 0.000 0.432 238 L N 0.260 121.486 121.223 0.004 0.000 2.079 238 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 238 L C 2.605 179.473 176.870 -0.003 0.000 1.081 238 L CA 1.510 56.354 54.840 0.006 0.000 0.752 238 L CB -0.282 41.780 42.059 0.005 0.000 0.896 238 L HN 0.384 nan 8.230 nan 0.000 0.433 239 M N -0.780 118.815 119.600 -0.008 0.000 2.099 239 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 239 M C 2.588 178.882 176.300 -0.010 0.000 1.067 239 M CA 2.062 57.355 55.300 -0.012 0.000 1.124 239 M CB -0.421 32.172 32.600 -0.011 0.000 1.353 239 M HN 0.361 nan 8.290 nan 0.000 0.410 240 S N 0.187 115.884 115.700 -0.006 0.000 2.442 240 S HA -0.060 4.410 4.470 -0.000 0.000 0.236 240 S C 1.760 176.356 174.600 -0.006 0.000 1.007 240 S CA 0.689 58.886 58.200 -0.006 0.000 0.965 240 S CB -0.416 62.780 63.200 -0.006 0.000 0.773 240 S HN 0.421 nan 8.310 nan 0.000 0.504 241 R N 0.834 121.331 120.500 -0.005 0.000 2.317 241 R HA 0.298 4.638 4.340 -0.000 0.000 0.208 241 R C 0.619 176.915 176.300 -0.006 0.000 0.914 241 R CA 0.368 56.467 56.100 -0.001 0.000 1.060 241 R CB -0.127 30.177 30.300 0.006 0.000 1.015 241 R HN 0.394 nan 8.270 nan 0.000 0.498 242 S N 1.054 116.744 115.700 -0.016 0.000 2.602 242 S HA 0.121 4.591 4.470 -0.000 0.000 0.240 242 S C 1.553 176.130 174.600 -0.038 0.000 0.992 242 S CA -0.342 57.837 58.200 -0.034 0.000 0.971 242 S CB 0.133 63.310 63.200 -0.038 0.000 0.855 242 S HN 0.353 nan 8.310 nan 0.000 0.481 243 I N -1.347 119.208 120.570 -0.025 0.000 2.916 243 I HA -0.016 4.154 4.170 -0.000 0.000 0.267 243 I C 0.821 176.922 176.117 -0.027 0.000 1.263 243 I CA 1.197 62.483 61.300 -0.023 0.000 1.471 243 I CB -0.069 37.922 38.000 -0.014 0.000 1.089 243 I HN 0.022 nan 8.210 nan 0.000 0.468 244 D N 0.151 120.532 120.400 -0.032 0.000 2.680 244 D HA 0.159 4.799 4.640 -0.000 0.000 0.295 244 D C 0.363 176.622 176.300 -0.068 0.000 1.097 244 D CA 0.303 54.283 54.000 -0.032 0.000 0.952 244 D CB 0.516 41.311 40.800 -0.008 0.000 1.491 244 D HN 0.347 nan 8.370 nan 0.000 0.486 245 D N -0.699 119.646 120.400 -0.091 0.000 2.506 245 D HA 0.534 5.174 4.640 -0.000 0.000 0.254 245 D C 0.507 176.645 176.300 -0.270 0.000 1.089 245 D CA -0.639 53.216 54.000 -0.243 0.000 1.050 245 D CB 1.986 42.684 40.800 -0.171 0.000 1.221 245 D HN 0.111 nan 8.370 nan 0.000 0.589 246 G N -1.060 107.452 108.800 -0.481 0.000 4.008 246 G HA2 0.055 4.015 3.960 -0.000 0.000 0.278 246 G HA3 0.055 4.015 3.960 -0.000 0.000 0.278 246 G C 0.412 175.189 174.900 -0.204 0.000 1.021 246 G CA -0.209 44.730 45.100 -0.268 0.000 0.833 246 G HN 0.352 nan 8.290 nan 0.000 0.454 247 Y N 0.806 121.125 120.300 0.033 0.000 2.097 247 Y HA -0.158 4.392 4.550 -0.000 0.000 0.282 247 Y C 2.655 178.605 175.900 0.083 0.000 1.152 247 Y CA 1.795 59.925 58.100 0.051 0.000 1.136 247 Y CB 0.122 38.600 38.460 0.031 0.000 0.975 247 Y HN 0.345 nan 8.280 nan 0.000 0.498 248 E N 0.533 120.853 120.200 0.200 0.000 2.051 248 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 248 E C 2.349 179.055 176.600 0.176 0.000 0.991 248 E CA 1.103 57.599 56.400 0.159 0.000 0.799 248 E CB -0.233 29.519 29.700 0.087 0.000 0.748 248 E HN 0.414 nan 8.360 nan 0.000 0.449 249 A N 1.079 123.957 122.820 0.097 0.000 1.865 249 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 249 A C 2.268 179.895 177.584 0.072 0.000 1.191 249 A CA 1.992 54.066 52.037 0.061 0.000 0.623 249 A CB -0.683 18.322 19.000 0.008 0.000 0.826 249 A HN 0.333 nan 8.150 nan 0.000 0.444 250 M N -2.071 117.575 119.600 0.076 0.000 2.089 250 M HA -0.190 4.290 4.480 -0.000 0.000 0.257 250 M C 2.154 178.504 176.300 0.083 0.000 1.071 250 M CA 2.225 57.568 55.300 0.072 0.000 1.096 250 M CB -0.565 32.098 32.600 0.106 0.000 1.330 250 M HN 0.565 nan 8.290 nan 0.000 0.403 251 F N 0.828 120.805 119.950 0.045 0.000 2.046 251 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 251 F C 2.124 177.935 175.800 0.019 0.000 1.123 251 F CA 1.883 59.905 58.000 0.036 0.000 1.199 251 F CB -0.558 38.466 39.000 0.040 0.000 0.972 251 F HN -0.188 nan 8.300 nan 0.000 0.474 252 V N 0.206 120.177 119.914 0.095 0.000 2.287 252 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 252 V C 2.378 178.414 176.094 -0.098 0.000 1.053 252 V CA 2.228 64.532 62.300 0.008 0.000 1.027 252 V CB -0.979 30.905 31.823 0.101 0.000 0.646 252 V HN 0.359 nan 8.190 nan 0.000 0.447 253 Q N 0.067 119.832 119.800 -0.057 0.000 2.096 253 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 253 Q C 2.084 178.023 176.000 -0.101 0.000 0.982 253 Q CA 2.187 57.951 55.803 -0.064 0.000 0.850 253 Q CB -0.608 28.108 28.738 -0.037 0.000 0.901 253 Q HN 0.728 nan 8.270 nan 0.000 0.422 254 D N -1.508 118.807 120.400 -0.141 0.000 2.149 254 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 254 D C 1.446 177.618 176.300 -0.213 0.000 0.972 254 D CA 1.119 55.024 54.000 -0.159 0.000 0.835 254 D CB 0.462 41.170 40.800 -0.153 0.000 0.966 254 D HN 0.206 nan 8.370 nan 0.000 0.476 255 V N 0.490 120.196 119.914 -0.347 0.000 2.825 255 V HA -0.062 4.058 4.120 -0.000 0.000 0.246 255 V C 2.090 178.071 176.094 -0.188 0.000 1.068 255 V CA 0.515 62.621 62.300 -0.324 0.000 1.088 255 V CB 0.427 31.905 31.823 -0.575 0.000 0.733 255 V HN 0.134 nan 8.190 nan 0.000 0.468 256 L N -0.657 120.469 121.223 -0.162 0.000 2.463 256 L HA 0.399 4.739 4.340 -0.000 0.000 0.219 256 L C 1.957 178.785 176.870 -0.069 0.000 1.088 256 L CA 1.534 56.322 54.840 -0.086 0.000 0.849 256 L CB -0.371 41.656 42.059 -0.053 0.000 1.012 256 L HN 0.261 nan 8.230 nan 0.000 0.468 257 A N -0.390 122.383 122.820 -0.077 0.000 2.182 257 A HA 0.074 4.394 4.320 -0.000 0.000 0.222 257 A C 1.754 179.303 177.584 -0.059 0.000 1.904 257 A CA 0.370 52.370 52.037 -0.063 0.000 0.808 257 A CB -0.288 18.676 19.000 -0.059 0.000 1.404 257 A HN 0.336 nan 8.150 nan 0.000 0.587 258 E N 0.665 120.827 120.200 -0.062 0.000 2.511 258 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 258 E C 0.020 176.587 176.600 -0.055 0.000 1.066 258 E CA 0.717 57.086 56.400 -0.052 0.000 0.871 258 E CB -0.391 29.281 29.700 -0.047 0.000 0.863 258 E HN 0.632 nan 8.360 nan 0.000 0.520 259 E N 1.181 121.339 120.200 -0.071 0.000 2.216 259 E HA -0.277 4.072 4.350 -0.000 0.000 0.219 259 E C -0.035 176.530 176.600 -0.059 0.000 1.317 259 E CA 0.293 56.651 56.400 -0.071 0.000 0.716 259 E CB -0.709 28.959 29.700 -0.052 0.000 1.135 259 E HN 0.355 nan 8.360 nan 0.000 0.359 260 S N -0.988 114.674 115.700 -0.062 0.000 2.499 260 S HA -0.229 4.241 4.470 -0.000 0.000 0.206 260 S C 1.980 176.557 174.600 -0.039 0.000 1.165 260 S CA 1.544 59.717 58.200 -0.045 0.000 1.503 260 S CB -0.862 62.313 63.200 -0.043 0.000 1.004 260 S HN 0.700 nan 8.310 nan 0.000 0.385 261 T N 1.741 116.272 114.554 -0.039 0.000 2.614 261 T HA -0.032 4.318 4.350 -0.000 0.000 0.263 261 T C 1.043 175.726 174.700 -0.028 0.000 1.055 261 T CA 0.722 62.807 62.100 -0.025 0.000 1.162 261 T CB -0.346 68.514 68.868 -0.013 0.000 0.863 261 T HN 0.101 nan 8.240 nan 0.000 0.414 262 R N 1.727 122.197 120.500 -0.050 0.000 2.606 262 R HA 0.757 5.097 4.340 -0.000 0.000 0.249 262 R C 0.074 176.333 176.300 -0.069 0.000 1.127 262 R CA -0.717 55.355 56.100 -0.046 0.000 1.133 262 R CB 0.815 31.088 30.300 -0.045 0.000 1.243 262 R HN 0.715 nan 8.270 nan 0.000 0.558 263 R N -0.377 120.094 120.500 -0.049 0.000 2.664 263 R HA 0.369 4.709 4.340 -0.000 0.000 0.266 263 R C -1.435 174.853 176.300 -0.020 0.000 1.046 263 R CA -0.634 55.438 56.100 -0.048 0.000 0.885 263 R CB 1.439 31.721 30.300 -0.030 0.000 1.254 263 R HN 0.560 nan 8.270 nan 0.000 0.465 264 M N 3.510 123.100 119.600 -0.017 0.000 2.209 264 M HA 0.509 4.989 4.480 -0.000 0.000 0.355 264 M C -1.508 174.800 176.300 0.014 0.000 1.171 264 M CA -0.519 54.788 55.300 0.012 0.000 1.069 264 M CB 1.596 34.207 32.600 0.018 0.000 1.622 264 M HN 0.490 nan 8.290 nan 0.000 0.459 265 V N 3.835 123.763 119.914 0.023 0.000 3.007 265 V HA 0.440 4.560 4.120 -0.000 0.000 0.311 265 V C -1.099 175.008 176.094 0.022 0.000 1.120 265 V CA -0.840 61.471 62.300 0.019 0.000 0.980 265 V CB 2.576 34.409 31.823 0.018 0.000 1.033 265 V HN 0.811 nan 8.190 nan 0.000 0.429 266 E N 1.581 121.792 120.200 0.018 0.000 2.145 266 E HA 0.608 4.958 4.350 -0.000 0.000 0.270 266 E C -1.507 175.100 176.600 0.012 0.000 0.906 266 E CA -0.452 55.959 56.400 0.018 0.000 0.761 266 E CB 2.215 31.926 29.700 0.018 0.000 1.116 266 E HN 0.426 nan 8.360 nan 0.000 0.408 267 V N 5.358 125.276 119.914 0.007 0.000 2.349 267 V HA 0.290 4.410 4.120 -0.000 0.000 0.284 267 V C -2.120 173.965 176.094 -0.014 0.000 1.014 267 V CA -1.948 60.348 62.300 -0.006 0.000 0.826 267 V CB 1.033 32.847 31.823 -0.015 0.000 1.009 267 V HN 0.591 nan 8.190 nan 0.000 0.431 268 P HA 0.267 nan 4.420 nan 0.000 0.271 268 P C -0.422 176.861 177.300 -0.028 0.000 1.216 268 P CA -0.023 63.073 63.100 -0.007 0.000 0.776 268 P CB 1.417 33.117 31.700 0.000 0.000 0.881 269 I N 5.454 126.008 120.570 -0.027 0.000 2.281 269 I HA 0.170 4.340 4.170 -0.000 0.000 0.293 269 I C -1.487 174.613 176.117 -0.028 0.000 1.085 269 I CA -2.463 58.806 61.300 -0.052 0.000 1.257 269 I CB 1.045 39.013 38.000 -0.053 0.000 1.430 269 I HN 0.189 nan 8.210 nan 0.000 0.489 270 P HA -0.064 nan 4.420 nan 0.000 0.270 270 P C -0.382 176.909 177.300 -0.015 0.000 1.227 270 P CA -0.191 62.898 63.100 -0.019 0.000 0.788 270 P CB 0.734 32.421 31.700 -0.021 0.000 0.926 271 E N 0.400 120.596 120.200 -0.007 0.000 2.344 271 E HA 0.341 4.691 4.350 -0.000 0.000 0.270 271 E C 1.146 177.741 176.600 -0.008 0.000 1.021 271 E CA 0.873 57.270 56.400 -0.004 0.000 0.887 271 E CB -0.842 28.857 29.700 -0.001 0.000 0.997 271 E HN 0.766 nan 8.360 nan 0.000 0.429 272 G N 3.253 112.048 108.800 -0.008 0.000 2.136 272 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 272 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 272 G C 0.359 175.247 174.900 -0.019 0.000 0.989 272 G CA 0.354 45.448 45.100 -0.010 0.000 0.682 272 G HN 0.816 nan 8.290 nan 0.000 0.522 273 S N -0.483 115.199 115.700 -0.030 0.000 2.569 273 S HA 0.246 4.715 4.470 -0.000 0.000 0.274 273 S C 1.746 176.308 174.600 -0.064 0.000 1.353 273 S CA 0.977 59.142 58.200 -0.057 0.000 1.023 273 S CB 0.548 63.697 63.200 -0.085 0.000 0.876 273 S HN 0.417 nan 8.310 nan 0.000 0.540 274 K N 2.296 122.644 120.400 -0.087 0.000 2.439 274 K HA 0.108 4.428 4.320 -0.000 0.000 0.197 274 K C 1.032 177.554 176.600 -0.130 0.000 1.041 274 K CA 0.793 57.031 56.287 -0.082 0.000 0.970 274 K CB -0.175 32.289 32.500 -0.059 0.000 0.773 274 K HN 0.575 nan 8.250 nan 0.000 0.479 275 L N 0.752 121.857 121.223 -0.195 0.000 2.667 275 L HA 0.113 4.453 4.340 -0.000 0.000 0.232 275 L C 0.265 177.120 176.870 -0.025 0.000 1.138 275 L CA -0.288 54.439 54.840 -0.189 0.000 0.921 275 L CB 0.172 41.962 42.059 -0.447 0.000 1.180 275 L HN 0.082 nan 8.230 nan 0.000 0.487 276 E N 1.084 121.271 120.200 -0.021 0.000 2.493 276 E HA 0.158 4.508 4.350 -0.000 0.000 0.255 276 E C 1.216 177.846 176.600 0.051 0.000 0.999 276 E CA 0.921 57.337 56.400 0.028 0.000 0.934 276 E CB 0.345 30.048 29.700 0.004 0.000 0.940 276 E HN 0.308 nan 8.360 nan 0.000 0.473 277 G N 3.076 111.921 108.800 0.075 0.000 2.198 277 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 277 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 277 G C -0.136 174.798 174.900 0.057 0.000 1.025 277 G CA 0.264 45.387 45.100 0.039 0.000 0.769 277 G HN 0.492 nan 8.290 nan 0.000 0.507 278 V N 1.167 121.165 119.914 0.141 0.000 2.435 278 V HA 0.671 4.791 4.120 -0.000 0.000 0.290 278 V C 1.027 177.216 176.094 0.158 0.000 1.030 278 V CA -0.242 62.148 62.300 0.149 0.000 0.881 278 V CB 1.684 33.606 31.823 0.165 0.000 0.983 278 V HN 0.906 nan 8.190 nan 0.000 0.445 279 S N 3.761 119.495 115.700 0.058 0.000 2.579 279 S HA 0.213 4.683 4.470 -0.000 0.000 0.275 279 S C 1.167 175.787 174.600 0.033 0.000 1.345 279 S CA -0.400 57.790 58.200 -0.017 0.000 1.031 279 S CB 1.373 64.569 63.200 -0.006 0.000 0.892 279 S HN 0.392 nan 8.310 nan 0.000 0.529 280 V N 2.417 122.281 119.914 -0.083 0.000 2.252 280 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 280 V C 2.459 178.624 176.094 0.118 0.000 1.056 280 V CA 2.165 64.475 62.300 0.017 0.000 1.022 280 V CB -0.982 30.803 31.823 -0.062 0.000 0.641 280 V HN 0.898 nan 8.190 nan 0.000 0.445 281 L N 0.367 121.630 121.223 0.067 0.000 1.990 281 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 281 L C 2.214 179.143 176.870 0.098 0.000 1.072 281 L CA 2.602 57.486 54.840 0.073 0.000 0.755 281 L CB -1.344 40.742 42.059 0.045 0.000 0.889 281 L HN 0.405 nan 8.230 nan 0.000 0.432 282 D N 0.103 120.562 120.400 0.099 0.000 2.269 282 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 282 D C 2.198 178.593 176.300 0.158 0.000 0.963 282 D CA 1.188 55.254 54.000 0.109 0.000 0.864 282 D CB 0.158 41.011 40.800 0.088 0.000 0.936 282 D HN 0.502 nan 8.370 nan 0.000 0.505 283 A N 0.900 123.846 122.820 0.210 0.000 1.969 283 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 283 A C 1.002 178.767 177.584 0.302 0.000 1.169 283 A CA 1.187 53.376 52.037 0.253 0.000 0.635 283 A CB -0.228 18.979 19.000 0.345 0.000 0.810 283 A HN 0.123 nan 8.150 nan 0.000 0.445 284 D N -1.306 119.234 120.400 0.233 0.000 2.702 284 D HA -0.188 4.452 4.640 -0.000 0.000 0.233 284 D C 0.650 177.083 176.300 0.221 0.000 1.164 284 D CA 0.890 55.006 54.000 0.193 0.000 0.638 284 D CB -1.591 39.291 40.800 0.137 0.000 1.041 284 D HN 0.561 nan 8.370 nan 0.000 0.422 285 I N -0.695 120.044 120.570 0.281 0.000 2.151 285 I HA -0.351 3.818 4.170 -0.000 0.000 0.243 285 I C 2.228 178.467 176.117 0.204 0.000 1.080 285 I CA 1.569 63.043 61.300 0.290 0.000 1.339 285 I CB -0.380 37.772 38.000 0.253 0.000 1.039 285 I HN 0.297 nan 8.210 nan 0.000 0.409 286 H N 1.310 120.437 119.070 0.095 0.000 2.321 286 H HA -0.191 4.365 4.556 -0.000 0.000 0.300 286 H C 1.792 177.139 175.328 0.032 0.000 1.087 286 H CA 1.992 58.075 56.048 0.058 0.000 1.319 286 H CB -0.191 29.602 29.762 0.051 0.000 1.379 286 H HN 0.234 nan 8.280 nan 0.000 0.501 287 D N -0.703 119.662 120.400 -0.058 0.000 2.224 287 D HA -0.086 4.553 4.640 -0.000 0.000 0.205 287 D C 2.289 178.512 176.300 -0.128 0.000 0.965 287 D CA 0.927 54.846 54.000 -0.135 0.000 0.852 287 D CB 0.033 40.811 40.800 -0.037 0.000 0.947 287 D HN 0.286 nan 8.370 nan 0.000 0.494 288 V N 0.602 120.454 119.914 -0.104 0.000 2.535 288 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 288 V C 2.448 178.429 176.094 -0.189 0.000 1.045 288 V CA 1.999 64.189 62.300 -0.185 0.000 1.058 288 V CB -0.208 31.419 31.823 -0.326 0.000 0.689 288 V HN 0.338 nan 8.190 nan 0.000 0.461 289 T N -4.145 110.337 114.554 -0.120 0.000 2.978 289 T HA 0.377 4.727 4.350 -0.000 0.000 0.248 289 T C 1.585 176.249 174.700 -0.060 0.000 1.018 289 T CA 1.106 63.162 62.100 -0.074 0.000 1.026 289 T CB 1.036 69.910 68.868 0.009 0.000 1.032 289 T HN 0.883 nan 8.240 nan 0.000 0.485 290 G N 0.958 109.692 108.800 -0.110 0.000 2.175 290 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.244 290 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.244 290 G C 0.020 174.975 174.900 0.092 0.000 0.982 290 G CA -0.070 44.948 45.100 -0.136 0.000 0.641 290 G HN 0.738 nan 8.290 nan 0.000 0.527 291 V N 2.385 122.402 119.914 0.171 0.000 2.498 291 V HA 0.441 4.561 4.120 -0.000 0.000 0.279 291 V C 1.073 177.363 176.094 0.328 0.000 1.048 291 V CA -0.455 61.972 62.300 0.212 0.000 0.967 291 V CB 1.492 33.393 31.823 0.131 0.000 0.988 291 V HN 0.304 nan 8.190 nan 0.000 0.473 292 I N 5.948 126.628 120.570 0.184 0.000 2.363 292 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 292 I C -0.132 175.998 176.117 0.023 0.000 1.075 292 I CA -0.276 61.011 61.300 -0.022 0.000 1.333 292 I CB 0.570 38.522 38.000 -0.081 0.000 1.415 292 I HN 0.356 nan 8.210 nan 0.000 0.502 293 I N 7.809 128.395 120.570 0.027 0.000 2.436 293 I HA 0.047 4.217 4.170 -0.000 0.000 0.289 293 I C 1.164 177.288 176.117 0.011 0.000 1.083 293 I CA 0.193 61.523 61.300 0.049 0.000 1.372 293 I CB 0.757 38.814 38.000 0.096 0.000 1.408 293 I HN 0.613 nan 8.210 nan 0.000 0.516 294 I N 2.714 123.294 120.570 0.016 0.000 4.018 294 I HA 0.589 4.759 4.170 -0.000 0.000 0.337 294 I C 0.627 176.738 176.117 -0.010 0.000 1.327 294 I CA -0.053 61.246 61.300 -0.003 0.000 1.100 294 I CB 0.598 38.605 38.000 0.012 0.000 1.025 294 I HN 0.543 nan 8.210 nan 0.000 0.396 295 G N 0.550 109.347 108.800 -0.004 0.000 2.355 295 G HA2 0.453 4.413 3.960 -0.000 0.000 0.296 295 G HA3 0.453 4.413 3.960 -0.000 0.000 0.296 295 G C -1.813 173.078 174.900 -0.015 0.000 1.507 295 G CA -0.475 44.607 45.100 -0.029 0.000 0.823 295 G HN -0.102 nan 8.290 nan 0.000 0.569 296 V N -0.130 119.747 119.914 -0.062 0.000 2.604 296 V HA 0.866 4.986 4.120 -0.000 0.000 0.305 296 V C 0.672 176.764 176.094 -0.002 0.000 1.043 296 V CA -0.002 62.287 62.300 -0.019 0.000 0.888 296 V CB 1.957 33.714 31.823 -0.109 0.000 0.995 296 V HN 1.406 nan 8.190 nan 0.000 0.429 297 G N 3.268 112.095 108.800 0.046 0.000 2.417 297 G HA2 0.722 4.682 3.960 -0.000 0.000 0.320 297 G HA3 0.722 4.682 3.960 -0.000 0.000 0.320 297 G C -0.859 174.084 174.900 0.072 0.000 1.204 297 G CA -0.608 44.520 45.100 0.046 0.000 0.923 297 G HN 0.642 nan 8.290 nan 0.000 0.466 298 R N 2.012 122.554 120.500 0.071 0.000 2.522 298 R HA 0.503 4.843 4.340 -0.000 0.000 0.283 298 R C 0.352 176.685 176.300 0.056 0.000 1.074 298 R CA -0.024 56.124 56.100 0.079 0.000 0.925 298 R CB 1.323 31.694 30.300 0.118 0.000 1.205 298 R HN 1.390 nan 8.270 nan 0.000 0.436 299 G N 4.460 113.287 108.800 0.044 0.000 2.359 299 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.298 299 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.298 299 G C 0.120 175.037 174.900 0.029 0.000 1.030 299 G CA 0.682 45.802 45.100 0.033 0.000 1.149 299 G HN 0.997 nan 8.290 nan 0.000 0.512 300 D N -0.723 119.693 120.400 0.028 0.000 2.755 300 D HA -0.173 4.467 4.640 -0.000 0.000 0.228 300 D C 0.607 176.921 176.300 0.023 0.000 1.172 300 D CA 2.130 56.144 54.000 0.024 0.000 0.630 300 D CB 0.082 40.894 40.800 0.019 0.000 1.040 300 D HN 0.850 nan 8.370 nan 0.000 0.418 301 E N -0.225 119.991 120.200 0.027 0.000 2.320 301 E HA 0.590 4.940 4.350 -0.000 0.000 0.264 301 E C -1.150 175.463 176.600 0.021 0.000 0.923 301 E CA -0.900 55.514 56.400 0.024 0.000 0.796 301 E CB 1.996 31.713 29.700 0.028 0.000 1.262 301 E HN 0.038 nan 8.360 nan 0.000 0.428 302 L N 3.389 124.619 121.223 0.012 0.000 2.438 302 L HA 0.386 4.726 4.340 -0.000 0.000 0.270 302 L C -1.588 175.271 176.870 -0.019 0.000 0.972 302 L CA -0.549 54.291 54.840 -0.000 0.000 0.831 302 L CB 1.515 43.576 42.059 0.004 0.000 1.273 302 L HN 0.417 nan 8.230 nan 0.000 0.405 303 I N 6.731 127.270 120.570 -0.051 0.000 2.306 303 I HA 0.157 4.327 4.170 -0.000 0.000 0.288 303 I C 1.327 177.388 176.117 -0.092 0.000 1.036 303 I CA -0.336 60.911 61.300 -0.087 0.000 1.221 303 I CB 0.961 38.854 38.000 -0.178 0.000 1.385 303 I HN 0.626 nan 8.210 nan 0.000 0.472 304 I N 3.882 124.416 120.570 -0.059 0.000 2.039 304 I HA -0.226 3.944 4.170 -0.000 0.000 0.233 304 I C 1.060 177.137 176.117 -0.066 0.000 1.040 304 I CA 1.806 63.077 61.300 -0.048 0.000 1.308 304 I CB -0.341 37.640 38.000 -0.032 0.000 1.035 304 I HN 0.547 nan 8.210 nan 0.000 0.392 305 D N 2.333 122.691 120.400 -0.070 0.000 2.590 305 D HA 0.211 4.851 4.640 -0.000 0.000 0.280 305 D C -2.216 174.021 176.300 -0.104 0.000 1.197 305 D CA -2.240 51.715 54.000 -0.075 0.000 0.967 305 D CB 0.293 41.060 40.800 -0.055 0.000 0.987 305 D HN 0.086 nan 8.370 nan 0.000 0.508 306 P HA 0.056 nan 4.420 nan 0.000 0.263 306 P C -2.390 174.821 177.300 -0.150 0.000 1.175 306 P CA -0.749 62.188 63.100 -0.271 0.000 0.761 306 P CB -0.095 31.259 31.700 -0.578 0.000 0.794 307 P HA 0.038 nan 4.420 nan 0.000 0.269 307 P C 1.195 178.497 177.300 0.003 0.000 1.209 307 P CA -0.036 63.055 63.100 -0.016 0.000 0.776 307 P CB 0.508 32.218 31.700 0.017 0.000 0.876 308 R N 3.128 123.630 120.500 0.003 0.000 2.139 308 R HA -0.179 4.161 4.340 -0.000 0.000 0.243 308 R C 1.294 177.603 176.300 0.014 0.000 1.145 308 R CA 2.369 58.476 56.100 0.011 0.000 0.976 308 R CB -1.901 28.408 30.300 0.016 0.000 0.866 308 R HN 0.780 nan 8.270 nan 0.000 0.449 309 D N -1.961 118.450 120.400 0.018 0.000 2.325 309 D HA -0.028 4.612 4.640 -0.000 0.000 0.234 309 D C -0.103 176.196 176.300 -0.002 0.000 1.122 309 D CA -0.456 53.547 54.000 0.004 0.000 0.850 309 D CB -0.873 39.927 40.800 -0.000 0.000 0.921 309 D HN 0.631 nan 8.370 nan 0.000 0.513 310 Y N 1.347 121.558 120.300 -0.148 0.000 2.327 310 Y HA 0.300 4.850 4.550 -0.000 0.000 0.336 310 Y C 0.045 175.759 175.900 -0.311 0.000 1.035 310 Y CA -0.749 57.226 58.100 -0.207 0.000 1.165 310 Y CB 1.154 39.471 38.460 -0.238 0.000 1.181 310 Y HN -0.085 nan 8.280 nan 0.000 0.494 311 S N 5.902 121.266 115.700 -0.560 0.000 2.541 311 S HA 0.499 4.969 4.470 -0.000 0.000 0.283 311 S C -0.743 173.597 174.600 -0.433 0.000 1.196 311 S CA -0.579 57.391 58.200 -0.383 0.000 1.062 311 S CB 0.183 63.242 63.200 -0.235 0.000 1.009 311 S HN 0.570 nan 8.310 nan 0.000 0.502 312 F N 2.889 122.830 119.950 -0.014 0.000 2.378 312 F HA 0.589 5.116 4.527 -0.000 0.000 0.319 312 F C 1.315 177.102 175.800 -0.021 0.000 1.155 312 F CA -0.505 57.525 58.000 0.051 0.000 1.157 312 F CB 0.929 39.966 39.000 0.063 0.000 1.252 312 F HN 0.407 nan 8.300 nan 0.000 0.550 313 R N 0.365 121.007 120.500 0.237 0.000 2.771 313 R HA 0.671 5.011 4.340 -0.000 0.000 0.274 313 R C -1.066 175.291 176.300 0.094 0.000 0.987 313 R CA -1.363 54.801 56.100 0.107 0.000 0.908 313 R CB 1.827 32.160 30.300 0.054 0.000 1.213 313 R HN 0.718 nan 8.270 nan 0.000 0.468 314 A N 0.415 123.264 122.820 0.049 0.000 2.483 314 A HA 0.447 4.767 4.320 -0.000 0.000 0.238 314 A C 1.235 178.843 177.584 0.039 0.000 1.070 314 A CA 1.167 53.221 52.037 0.029 0.000 0.770 314 A CB -0.261 18.748 19.000 0.014 0.000 1.008 314 A HN 0.981 nan 8.150 nan 0.000 0.497 315 G N 1.311 110.131 108.800 0.033 0.000 2.317 315 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.227 315 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.227 315 G C 0.068 175.000 174.900 0.054 0.000 1.042 315 G CA 0.320 45.442 45.100 0.037 0.000 0.623 315 G HN 0.844 nan 8.290 nan 0.000 0.509 316 D N 0.752 121.203 120.400 0.085 0.000 2.423 316 D HA 0.447 5.087 4.640 -0.000 0.000 0.238 316 D C 0.218 176.568 176.300 0.084 0.000 1.142 316 D CA 0.357 54.430 54.000 0.121 0.000 0.884 316 D CB 0.922 41.861 40.800 0.231 0.000 1.199 316 D HN 0.188 nan 8.370 nan 0.000 0.438 317 I N 2.495 123.114 120.570 0.081 0.000 2.354 317 I HA 0.225 4.395 4.170 -0.000 0.000 0.286 317 I C 0.113 176.267 176.117 0.062 0.000 1.007 317 I CA -0.338 60.993 61.300 0.052 0.000 1.167 317 I CB 1.041 39.065 38.000 0.039 0.000 1.320 317 I HN 0.195 nan 8.210 nan 0.000 0.458 318 I N 6.574 127.170 120.570 0.043 0.000 2.441 318 I HA 0.166 4.336 4.170 -0.000 0.000 0.287 318 I C -0.411 175.730 176.117 0.039 0.000 1.049 318 I CA -0.554 60.778 61.300 0.054 0.000 1.381 318 I CB 0.994 38.991 38.000 -0.005 0.000 1.409 318 I HN 0.338 nan 8.210 nan 0.000 0.523 319 L N 7.377 128.627 121.223 0.045 0.000 2.276 319 L HA 0.745 5.085 4.340 -0.000 0.000 0.286 319 L C -0.022 176.874 176.870 0.043 0.000 1.024 319 L CA 0.341 55.203 54.840 0.037 0.000 0.826 319 L CB 0.976 43.053 42.059 0.030 0.000 1.211 319 L HN 0.621 nan 8.230 nan 0.000 0.422 320 G N 4.833 113.661 108.800 0.046 0.000 2.949 320 G HA2 0.710 4.670 3.960 -0.000 0.000 0.285 320 G HA3 0.710 4.670 3.960 -0.000 0.000 0.285 320 G C -1.480 173.458 174.900 0.063 0.000 1.395 320 G CA -0.652 44.482 45.100 0.057 0.000 0.901 320 G HN 0.502 nan 8.290 nan 0.000 0.519 321 I N -0.134 120.483 120.570 0.078 0.000 2.582 321 I HA 0.716 4.886 4.170 -0.000 0.000 0.292 321 I C 0.241 176.411 176.117 0.089 0.000 1.066 321 I CA -0.497 60.855 61.300 0.086 0.000 1.053 321 I CB 2.432 40.517 38.000 0.142 0.000 1.241 321 I HN 0.920 nan 8.210 nan 0.000 0.421 322 G N 4.467 113.305 108.800 0.064 0.000 2.466 322 G HA2 0.296 4.256 3.960 -0.000 0.000 0.291 322 G HA3 0.296 4.256 3.960 -0.000 0.000 0.291 322 G C -1.774 173.146 174.900 0.034 0.000 1.460 322 G CA -0.874 44.265 45.100 0.064 0.000 0.791 322 G HN 0.391 nan 8.290 nan 0.000 0.505 323 K N 1.169 121.588 120.400 0.030 0.000 2.168 323 K HA 0.268 4.588 4.320 -0.000 0.000 0.258 323 K C -1.352 175.254 176.600 0.011 0.000 1.010 323 K CA -1.432 54.863 56.287 0.014 0.000 0.929 323 K CB 1.865 34.372 32.500 0.012 0.000 0.998 323 K HN 0.175 nan 8.250 nan 0.000 0.479 324 P HA -0.211 nan 4.420 nan 0.000 0.217 324 P C 0.279 177.582 177.300 0.005 0.000 1.151 324 P CA 1.662 64.764 63.100 0.003 0.000 0.849 324 P CB 0.297 31.997 31.700 -0.001 0.000 0.787 325 E N 0.374 120.575 120.200 0.003 0.000 2.107 325 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 325 E C 2.049 178.650 176.600 0.001 0.000 0.982 325 E CA 1.073 57.473 56.400 -0.000 0.000 0.809 325 E CB -0.794 28.904 29.700 -0.004 0.000 0.756 325 E HN 0.485 nan 8.360 nan 0.000 0.459 326 E N 0.318 120.522 120.200 0.007 0.000 2.152 326 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 326 E C 2.004 178.617 176.600 0.022 0.000 0.983 326 E CA 0.572 56.979 56.400 0.011 0.000 0.818 326 E CB -0.087 29.626 29.700 0.022 0.000 0.758 326 E HN 0.249 nan 8.360 nan 0.000 0.467 327 I N 1.110 121.694 120.570 0.024 0.000 2.394 327 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 327 I C 2.371 178.501 176.117 0.023 0.000 1.136 327 I CA 0.852 62.168 61.300 0.027 0.000 1.425 327 I CB 0.062 38.074 38.000 0.021 0.000 1.079 327 I HN 0.012 nan 8.210 nan 0.000 0.425 328 E N 0.970 121.179 120.200 0.015 0.000 2.152 328 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 328 E C 2.165 178.776 176.600 0.017 0.000 0.983 328 E CA 1.146 57.554 56.400 0.013 0.000 0.818 328 E CB 0.002 29.706 29.700 0.007 0.000 0.758 328 E HN 0.183 nan 8.360 nan 0.000 0.467 329 R N -0.263 120.245 120.500 0.013 0.000 2.066 329 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 329 R C 2.447 178.776 176.300 0.048 0.000 1.131 329 R CA 1.107 57.212 56.100 0.008 0.000 0.955 329 R CB -0.493 29.795 30.300 -0.020 0.000 0.851 329 R HN 0.228 nan 8.270 nan 0.000 0.432 330 L N 0.876 122.138 121.223 0.064 0.000 2.042 330 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 330 L C 1.828 178.754 176.870 0.093 0.000 1.076 330 L CA 1.710 56.619 54.840 0.115 0.000 0.749 330 L CB -0.204 41.903 42.059 0.080 0.000 0.893 330 L HN 0.235 nan 8.230 nan 0.000 0.432 331 K N -0.297 120.133 120.400 0.049 0.000 2.103 331 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 331 K C 1.748 178.371 176.600 0.039 0.000 1.048 331 K CA 1.530 57.833 56.287 0.028 0.000 0.930 331 K CB -0.199 32.311 32.500 0.017 0.000 0.716 331 K HN 0.461 nan 8.250 nan 0.000 0.444 332 N N 0.319 119.054 118.700 0.057 0.000 2.188 332 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 332 N C 1.690 177.272 175.510 0.121 0.000 1.018 332 N CA 0.950 54.038 53.050 0.063 0.000 0.858 332 N CB -0.410 38.105 38.487 0.047 0.000 0.989 332 N HN 0.211 nan 8.380 nan 0.000 0.426 333 Y N 1.808 122.091 120.300 -0.029 0.000 2.293 333 Y HA -0.012 4.538 4.550 -0.000 0.000 0.291 333 Y C 1.953 177.822 175.900 -0.051 0.000 1.137 333 Y CA 0.667 58.746 58.100 -0.035 0.000 1.202 333 Y CB -0.217 38.222 38.460 -0.035 0.000 0.990 333 Y HN -0.069 nan 8.280 nan 0.000 0.537 334 I N -0.598 119.946 120.570 -0.043 0.000 2.617 334 I HA -0.119 4.051 4.170 -0.000 0.000 0.256 334 I C 1.043 177.099 176.117 -0.100 0.000 1.167 334 I CA 0.449 61.649 61.300 -0.166 0.000 1.469 334 I CB -1.629 36.291 38.000 -0.132 0.000 1.098 334 I HN -0.015 nan 8.210 nan 0.000 0.436 335 S N 1.621 117.300 115.700 -0.035 0.000 2.536 335 S HA 0.096 4.566 4.470 -0.000 0.000 0.290 335 S C 0.621 175.205 174.600 -0.027 0.000 1.302 335 S CA -0.058 58.131 58.200 -0.019 0.000 1.037 335 S CB 0.384 63.589 63.200 0.008 0.000 0.804 335 S HN 0.420 nan 8.310 nan 0.000 0.506 336 A N 2.354 125.163 122.820 -0.018 0.000 2.340 336 A HA 0.494 4.814 4.320 -0.000 0.000 0.268 336 A C 0.166 177.747 177.584 -0.006 0.000 1.100 336 A CA -0.648 51.380 52.037 -0.016 0.000 0.803 336 A CB -0.029 18.964 19.000 -0.011 0.000 1.043 336 A HN 0.755 nan 8.150 nan 0.000 0.488 337 L N 2.321 123.541 121.223 -0.005 0.000 2.525 337 L HA 0.087 4.427 4.340 -0.000 0.000 0.278 337 L C 0.528 177.400 176.870 0.003 0.000 1.218 337 L CA -0.181 54.660 54.840 0.002 0.000 0.878 337 L CB 0.073 42.133 42.059 0.003 0.000 1.127 337 L HN 0.478 nan 8.230 nan 0.000 0.492 338 V N 0.000 119.918 119.914 0.006 0.000 2.409 338 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 338 V CA 0.000 62.303 62.300 0.005 0.000 1.235 338 V CB 0.000 31.827 31.823 0.007 0.000 1.184 338 V HN 0.000 nan 8.190 nan 0.000 0.556