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 2weq_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASETFEFQAE ITQLMSLIIN TVYSNKEIFL REIVSNASDA LDKIRYKSLS DATA SEQUENCE DPKQLETEPD LFIRITPKPE QKVLEIRDSG IGMTKAELIN NLGTIAKSGT DATA SEQUENCE KAFMEALSAG ADVSMIGQFG VGFYSLFLVA DRVQVISKSN DDEQYIWESN DATA SEQUENCE AGGSFTVTLD EVNERIGRGT ILRLFLKDDQ LEYLEEKRIK EVIKRHSEFV DATA SEQUENCE AYPIQLVVTK EVE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.049 52.037 0.019 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 S N 1.365 117.077 115.700 0.022 0.000 2.584 3 S HA 0.462 4.929 4.470 -0.004 0.000 0.273 3 S C -0.067 174.523 174.600 -0.017 0.000 1.311 3 S CA -0.454 57.765 58.200 0.032 0.000 1.034 3 S CB 0.705 63.911 63.200 0.011 0.000 0.939 3 S HN 0.628 nan 8.310 nan 0.000 0.513 4 E N 1.051 121.248 120.200 -0.005 0.000 2.242 4 E HA 0.425 4.773 4.350 -0.004 0.000 0.275 4 E C -0.740 175.657 176.600 -0.339 0.000 1.002 4 E CA -0.672 55.604 56.400 -0.207 0.000 0.841 4 E CB 1.108 30.672 29.700 -0.228 0.000 1.109 4 E HN 0.382 nan 8.360 nan 0.000 0.394 5 T N 2.268 116.466 114.554 -0.594 0.000 2.823 5 T HA 0.518 4.866 4.350 -0.004 0.000 0.279 5 T C -0.894 173.193 174.700 -1.022 0.000 0.998 5 T CA -0.545 61.212 62.100 -0.571 0.000 0.994 5 T CB 0.305 68.957 68.868 -0.359 0.000 0.960 5 T HN 0.219 nan 8.240 nan 0.000 0.448 6 F N 0.796 120.331 119.950 -0.690 0.000 2.577 6 F HA 0.493 5.018 4.527 -0.004 0.000 0.318 6 F C 0.563 175.908 175.800 -0.758 0.000 1.065 6 F CA -1.237 56.285 58.000 -0.797 0.000 0.929 6 F CB 1.350 39.672 39.000 -1.129 0.000 1.237 6 F HN 0.282 nan 8.300 nan 0.000 0.468 7 E N 1.417 121.477 120.200 -0.233 0.000 2.216 7 E HA 0.286 4.634 4.350 -0.004 0.000 0.279 7 E C -1.060 175.565 176.600 0.041 0.000 0.997 7 E CA -0.589 55.755 56.400 -0.093 0.000 0.817 7 E CB 1.481 31.169 29.700 -0.020 0.000 1.096 7 E HN 0.391 nan 8.360 nan 0.000 0.393 8 F N 1.893 121.970 119.950 0.211 0.000 2.471 8 F HA -0.022 4.502 4.527 -0.004 0.000 0.353 8 F C 1.631 177.526 175.800 0.159 0.000 1.113 8 F CA 0.190 58.361 58.000 0.284 0.000 1.262 8 F CB 0.590 39.732 39.000 0.236 0.000 1.146 8 F HN 0.171 nan 8.300 nan 0.000 0.578 9 Q N 2.392 122.410 119.800 0.364 0.000 2.369 9 Q HA -0.045 4.293 4.340 -0.004 0.000 0.295 9 Q C 0.823 176.918 176.000 0.159 0.000 1.075 9 Q CA 0.435 56.364 55.803 0.210 0.000 0.941 9 Q CB 1.148 29.990 28.738 0.173 0.000 1.260 9 Q HN 0.920 nan 8.270 nan 0.000 0.417 10 A N 4.164 127.041 122.820 0.095 0.000 1.968 10 A HA -0.152 4.165 4.320 -0.004 0.000 0.217 10 A C 1.628 179.219 177.584 0.012 0.000 1.169 10 A CA 1.574 53.644 52.037 0.056 0.000 0.638 10 A CB -0.088 18.936 19.000 0.040 0.000 0.812 10 A HN 0.846 nan 8.150 nan 0.000 0.446 11 E N -0.172 120.030 120.200 0.004 0.000 2.285 11 E HA 0.010 4.357 4.350 -0.004 0.000 0.194 11 E C 1.664 178.208 176.600 -0.094 0.000 0.997 11 E CA 0.601 56.982 56.400 -0.032 0.000 0.845 11 E CB -0.173 29.518 29.700 -0.015 0.000 0.782 11 E HN 0.709 nan 8.360 nan 0.000 0.491 12 I N 0.408 120.913 120.570 -0.110 0.000 2.202 12 I HA -0.248 3.919 4.170 -0.004 0.000 0.242 12 I C 2.036 177.927 176.117 -0.376 0.000 1.091 12 I CA 1.147 62.268 61.300 -0.299 0.000 1.368 12 I CB -0.475 37.401 38.000 -0.207 0.000 1.058 12 I HN 0.108 nan 8.210 nan 0.000 0.410 13 T N 0.809 115.229 114.554 -0.223 0.000 2.665 13 T HA -0.261 4.086 4.350 -0.004 0.000 0.268 13 T C 1.835 176.425 174.700 -0.183 0.000 1.035 13 T CA 1.687 63.660 62.100 -0.212 0.000 1.151 13 T CB -0.390 68.451 68.868 -0.044 0.000 0.862 13 T HN 0.468 nan 8.240 nan 0.000 0.438 14 Q N 0.489 120.213 119.800 -0.126 0.000 2.079 14 Q HA -0.006 4.332 4.340 -0.004 0.000 0.200 14 Q C 2.386 178.311 176.000 -0.124 0.000 0.974 14 Q CA 0.970 56.711 55.803 -0.104 0.000 0.840 14 Q CB -0.507 28.188 28.738 -0.072 0.000 0.898 14 Q HN 0.334 nan 8.270 nan 0.000 0.430 15 L N 0.669 121.802 121.223 -0.150 0.000 2.012 15 L HA -0.179 4.158 4.340 -0.004 0.000 0.210 15 L C 2.162 178.951 176.870 -0.135 0.000 1.073 15 L CA 1.854 56.620 54.840 -0.124 0.000 0.748 15 L CB -0.324 41.649 42.059 -0.144 0.000 0.891 15 L HN 0.228 nan 8.230 nan 0.000 0.431 16 M N -1.213 118.238 119.600 -0.249 0.000 2.175 16 M HA -0.162 4.316 4.480 -0.004 0.000 0.264 16 M C 2.428 178.611 176.300 -0.194 0.000 1.063 16 M CA 1.882 57.025 55.300 -0.262 0.000 1.119 16 M CB -0.461 31.833 32.600 -0.509 0.000 1.377 16 M HN 0.575 nan 8.290 nan 0.000 0.415 17 S N 0.656 116.251 115.700 -0.174 0.000 2.414 17 S HA -0.044 4.423 4.470 -0.004 0.000 0.227 17 S C 1.874 176.422 174.600 -0.087 0.000 1.022 17 S CA 0.451 58.576 58.200 -0.125 0.000 0.958 17 S CB -0.379 62.755 63.200 -0.110 0.000 0.797 17 S HN 0.450 nan 8.310 nan 0.000 0.493 18 L N 0.785 121.961 121.223 -0.079 0.000 1.990 18 L HA -0.142 4.195 4.340 -0.004 0.000 0.213 18 L C 2.574 179.418 176.870 -0.044 0.000 1.072 18 L CA 2.096 56.899 54.840 -0.062 0.000 0.755 18 L CB -0.613 41.407 42.059 -0.064 0.000 0.889 18 L HN 0.412 nan 8.230 nan 0.000 0.432 19 I N -0.322 120.242 120.570 -0.009 0.000 2.208 19 I HA -0.359 3.808 4.170 -0.004 0.000 0.245 19 I C 2.410 178.524 176.117 -0.005 0.000 1.097 19 I CA 1.508 62.827 61.300 0.032 0.000 1.363 19 I CB -0.169 37.900 38.000 0.114 0.000 1.051 19 I HN 0.225 nan 8.210 nan 0.000 0.413 20 I N 0.715 121.274 120.570 -0.019 0.000 2.226 20 I HA -0.291 3.877 4.170 -0.004 0.000 0.245 20 I C 1.876 177.942 176.117 -0.085 0.000 1.100 20 I CA 1.449 62.731 61.300 -0.031 0.000 1.374 20 I CB -0.337 37.642 38.000 -0.035 0.000 1.057 20 I HN 0.335 nan 8.210 nan 0.000 0.413 21 N N -0.878 117.764 118.700 -0.096 0.000 2.348 21 N HA -0.008 4.729 4.740 -0.004 0.000 0.183 21 N C 1.794 177.207 175.510 -0.162 0.000 1.094 21 N CA 1.360 54.340 53.050 -0.117 0.000 0.885 21 N CB 0.262 38.708 38.487 -0.067 0.000 1.065 21 N HN 0.393 nan 8.380 nan 0.000 0.472 22 T N -1.945 112.526 114.554 -0.140 0.000 3.037 22 T HA 0.129 4.477 4.350 -0.004 0.000 0.252 22 T C 1.421 176.011 174.700 -0.184 0.000 1.073 22 T CA 0.584 62.627 62.100 -0.096 0.000 1.091 22 T CB -0.017 68.854 68.868 0.004 0.000 0.935 22 T HN -0.087 nan 8.240 nan 0.000 0.488 23 V N 1.553 121.337 119.914 -0.216 0.000 0.690 23 V HA -0.499 3.618 4.120 -0.004 0.000 0.092 23 V C 1.251 177.237 176.094 -0.180 0.000 0.787 23 V CA 3.020 65.137 62.300 -0.305 0.000 3.100 23 V CB -1.669 29.889 31.823 -0.441 0.000 0.193 23 V HN 0.879 nan 8.190 nan 0.000 0.096 24 Y N -1.138 119.183 120.300 0.034 0.000 2.709 24 Y HA -0.321 4.226 4.550 -0.005 0.000 0.481 24 Y C 1.283 177.213 175.900 0.050 0.000 1.059 24 Y CA 2.047 60.169 58.100 0.037 0.000 3.016 24 Y CB -2.154 36.322 38.460 0.028 0.000 1.024 24 Y HN 0.972 nan 8.280 nan 0.000 0.589 25 S N 0.510 116.332 115.700 0.202 0.000 2.568 25 S HA 0.556 5.024 4.470 -0.004 0.000 0.302 25 S C -0.058 174.616 174.600 0.122 0.000 1.082 25 S CA 0.025 58.317 58.200 0.152 0.000 1.009 25 S CB 1.331 64.615 63.200 0.139 0.000 1.069 25 S HN 0.632 nan 8.310 nan 0.000 0.500 26 N N 1.309 120.082 118.700 0.123 0.000 2.780 26 N HA -0.128 4.609 4.740 -0.004 0.000 0.247 26 N C 0.248 175.823 175.510 0.108 0.000 1.076 26 N CA 0.882 54.001 53.050 0.116 0.000 0.688 26 N CB -1.058 37.487 38.487 0.097 0.000 0.957 26 N HN 0.691 nan 8.380 nan 0.000 0.551 27 K N 0.078 120.561 120.400 0.138 0.000 2.362 27 K HA -0.138 4.180 4.320 -0.004 0.000 0.200 27 K C 1.570 178.272 176.600 0.171 0.000 1.046 27 K CA 1.344 57.707 56.287 0.127 0.000 0.952 27 K CB -0.010 32.556 32.500 0.111 0.000 0.753 27 K HN 0.698 nan 8.250 nan 0.000 0.466 28 E N 1.504 121.812 120.200 0.180 0.000 2.333 28 E HA -0.187 4.160 4.350 -0.004 0.000 0.198 28 E C 1.689 178.196 176.600 -0.155 0.000 1.007 28 E CA 0.971 57.435 56.400 0.108 0.000 0.845 28 E CB -0.613 29.229 29.700 0.237 0.000 0.766 28 E HN 0.461 nan 8.360 nan 0.000 0.507 29 I N -0.331 120.148 120.570 -0.153 0.000 2.916 29 I HA -0.077 4.091 4.170 -0.004 0.000 0.267 29 I C 2.225 178.206 176.117 -0.227 0.000 1.263 29 I CA 0.510 61.635 61.300 -0.293 0.000 1.471 29 I CB -0.906 36.962 38.000 -0.220 0.000 1.089 29 I HN 0.146 nan 8.210 nan 0.000 0.468 30 F N 0.824 120.646 119.950 -0.214 0.000 2.192 30 F HA -0.173 4.351 4.527 -0.005 0.000 0.301 30 F C 1.862 177.537 175.800 -0.208 0.000 1.079 30 F CA 1.433 59.300 58.000 -0.221 0.000 1.303 30 F CB -0.841 37.996 39.000 -0.272 0.000 1.024 30 F HN 0.190 nan 8.300 nan 0.000 0.494 31 L N 1.004 121.386 121.223 -1.401 0.000 2.162 31 L HA 0.069 4.406 4.340 -0.004 0.000 0.205 31 L C 2.731 179.322 176.870 -0.465 0.000 1.086 31 L CA 1.289 55.485 54.840 -1.074 0.000 0.778 31 L CB -0.946 40.444 42.059 -1.116 0.000 0.928 31 L HN 0.238 nan 8.230 nan 0.000 0.446 32 R N -0.249 120.030 120.500 -0.367 0.000 2.091 32 R HA -0.160 4.177 4.340 -0.004 0.000 0.238 32 R C 1.827 178.040 176.300 -0.146 0.000 1.136 32 R CA 1.525 57.510 56.100 -0.192 0.000 0.959 32 R CB -0.153 30.038 30.300 -0.182 0.000 0.856 32 R HN 0.404 nan 8.270 nan 0.000 0.437 33 E N 0.756 120.858 120.200 -0.163 0.000 2.047 33 E HA -0.145 4.203 4.350 -0.004 0.000 0.191 33 E C 2.191 178.737 176.600 -0.090 0.000 0.987 33 E CA 1.043 57.381 56.400 -0.104 0.000 0.799 33 E CB -0.340 29.307 29.700 -0.090 0.000 0.752 33 E HN 0.427 nan 8.360 nan 0.000 0.449 34 I N 0.649 121.148 120.570 -0.120 0.000 2.163 34 I HA -0.266 3.902 4.170 -0.004 0.000 0.243 34 I C 2.432 178.502 176.117 -0.078 0.000 1.085 34 I CA 0.934 62.181 61.300 -0.089 0.000 1.347 34 I CB -0.249 37.688 38.000 -0.105 0.000 1.044 34 I HN -0.060 nan 8.210 nan 0.000 0.408 35 V N -0.122 119.736 119.914 -0.092 0.000 2.427 35 V HA -0.267 3.851 4.120 -0.004 0.000 0.248 35 V C 2.584 178.662 176.094 -0.026 0.000 1.051 35 V CA 2.117 64.385 62.300 -0.053 0.000 1.048 35 V CB -0.371 31.422 31.823 -0.051 0.000 0.666 35 V HN 0.524 nan 8.190 nan 0.000 0.456 36 S N 0.216 115.897 115.700 -0.032 0.000 2.383 36 S HA -0.213 4.255 4.470 -0.004 0.000 0.227 36 S C 1.754 176.339 174.600 -0.025 0.000 1.026 36 S CA 2.028 60.220 58.200 -0.013 0.000 0.981 36 S CB -0.607 62.582 63.200 -0.018 0.000 0.818 36 S HN 0.747 nan 8.310 nan 0.000 0.472 37 N N 1.094 119.768 118.700 -0.043 0.000 2.120 37 N HA -0.028 4.710 4.740 -0.004 0.000 0.188 37 N C 2.117 177.579 175.510 -0.079 0.000 1.024 37 N CA 1.000 54.014 53.050 -0.059 0.000 0.852 37 N CB -0.363 38.091 38.487 -0.056 0.000 1.003 37 N HN 0.540 nan 8.380 nan 0.000 0.424 38 A N 0.640 123.412 122.820 -0.079 0.000 1.883 38 A HA -0.191 4.127 4.320 -0.004 0.000 0.217 38 A C 2.300 179.799 177.584 -0.142 0.000 1.186 38 A CA 1.871 53.837 52.037 -0.117 0.000 0.624 38 A CB -0.892 18.049 19.000 -0.100 0.000 0.822 38 A HN 0.301 nan 8.150 nan 0.000 0.444 39 S N -0.408 115.259 115.700 -0.055 0.000 2.382 39 S HA -0.218 4.250 4.470 -0.004 0.000 0.228 39 S C 1.806 176.411 174.600 0.009 0.000 1.027 39 S CA 1.870 60.087 58.200 0.029 0.000 0.991 39 S CB -0.491 62.816 63.200 0.178 0.000 0.823 39 S HN 0.647 nan 8.310 nan 0.000 0.469 40 D N 0.722 121.109 120.400 -0.023 0.000 2.117 40 D HA -0.006 4.631 4.640 -0.004 0.000 0.197 40 D C 2.013 178.266 176.300 -0.079 0.000 0.987 40 D CA 1.400 55.377 54.000 -0.037 0.000 0.829 40 D CB -0.447 40.322 40.800 -0.051 0.000 0.961 40 D HN 0.453 nan 8.370 nan 0.000 0.460 41 A N -0.141 122.606 122.820 -0.121 0.000 1.933 41 A HA -0.059 4.258 4.320 -0.004 0.000 0.218 41 A C 2.342 179.814 177.584 -0.187 0.000 1.175 41 A CA 0.997 52.945 52.037 -0.148 0.000 0.628 41 A CB -0.729 18.173 19.000 -0.164 0.000 0.814 41 A HN 0.368 nan 8.150 nan 0.000 0.444 42 L N -0.651 120.398 121.223 -0.291 0.000 2.072 42 L HA -0.144 4.193 4.340 -0.004 0.000 0.205 42 L C 2.065 178.806 176.870 -0.216 0.000 1.079 42 L CA 1.206 55.775 54.840 -0.452 0.000 0.752 42 L CB -0.582 40.820 42.059 -1.095 0.000 0.906 42 L HN 0.246 nan 8.230 nan 0.000 0.436 43 D N 0.417 120.796 120.400 -0.035 0.000 2.133 43 D HA -0.195 4.442 4.640 -0.004 0.000 0.195 43 D C 2.192 178.533 176.300 0.069 0.000 0.997 43 D CA 1.314 55.384 54.000 0.117 0.000 0.840 43 D CB -0.042 40.817 40.800 0.099 0.000 0.947 43 D HN 0.250 nan 8.370 nan 0.000 0.452 44 K N -0.198 120.200 120.400 -0.003 0.000 2.057 44 K HA -0.088 4.229 4.320 -0.004 0.000 0.206 44 K C 2.096 178.719 176.600 0.038 0.000 1.050 44 K CA 0.379 56.667 56.287 0.001 0.000 0.935 44 K CB -0.099 32.371 32.500 -0.050 0.000 0.715 44 K HN 0.041 nan 8.250 nan 0.000 0.439 45 I N 1.500 122.063 120.570 -0.011 0.000 2.226 45 I HA -0.230 3.938 4.170 -0.004 0.000 0.245 45 I C 2.320 178.455 176.117 0.031 0.000 1.100 45 I CA 1.347 62.642 61.300 -0.008 0.000 1.374 45 I CB -0.162 37.802 38.000 -0.060 0.000 1.057 45 I HN 0.019 nan 8.210 nan 0.000 0.413 46 R N -1.094 119.436 120.500 0.050 0.000 2.075 46 R HA -0.251 4.087 4.340 -0.004 0.000 0.232 46 R C 2.490 178.850 176.300 0.099 0.000 1.126 46 R CA 1.844 57.991 56.100 0.079 0.000 0.963 46 R CB -0.657 29.720 30.300 0.129 0.000 0.858 46 R HN 0.462 nan 8.270 nan 0.000 0.435 47 Y N 1.308 121.614 120.300 0.011 0.000 2.133 47 Y HA -0.262 4.286 4.550 -0.005 0.000 0.287 47 Y C 2.308 178.207 175.900 -0.002 0.000 1.134 47 Y CA 2.262 60.366 58.100 0.006 0.000 1.133 47 Y CB -0.169 38.293 38.460 0.003 0.000 0.987 47 Y HN 0.039 nan 8.280 nan 0.000 0.502 48 K N 0.584 121.128 120.400 0.240 0.000 2.034 48 K HA -0.267 4.050 4.320 -0.004 0.000 0.214 48 K C 2.168 178.775 176.600 0.011 0.000 1.051 48 K CA 2.454 58.812 56.287 0.118 0.000 0.931 48 K CB -0.813 31.738 32.500 0.086 0.000 0.715 48 K HN 0.394 nan 8.250 nan 0.000 0.446 49 S N 0.220 115.922 115.700 0.004 0.000 2.507 49 S HA -0.071 4.396 4.470 -0.004 0.000 0.235 49 S C 1.891 176.461 174.600 -0.050 0.000 0.988 49 S CA 0.888 59.078 58.200 -0.017 0.000 0.944 49 S CB -0.549 62.649 63.200 -0.004 0.000 0.762 49 S HN 0.382 nan 8.310 nan 0.000 0.526 50 L N 1.668 122.828 121.223 -0.105 0.000 2.127 50 L HA -0.052 4.285 4.340 -0.004 0.000 0.211 50 L C 2.444 179.245 176.870 -0.114 0.000 1.089 50 L CA 1.475 56.229 54.840 -0.143 0.000 0.757 50 L CB -0.403 41.486 42.059 -0.283 0.000 0.899 50 L HN 0.675 nan 8.230 nan 0.000 0.434 51 S N -3.511 112.129 115.700 -0.101 0.000 2.937 51 S HA 0.126 4.594 4.470 -0.004 0.000 0.252 51 S C -0.014 174.563 174.600 -0.038 0.000 1.022 51 S CA -0.517 57.641 58.200 -0.069 0.000 1.079 51 S CB 0.450 63.602 63.200 -0.079 0.000 1.035 51 S HN 0.265 nan 8.310 nan 0.000 0.594 52 D N 1.044 121.425 120.400 -0.032 0.000 3.036 52 D HA 0.323 4.960 4.640 -0.004 0.000 0.244 52 D C -2.582 173.709 176.300 -0.014 0.000 1.337 52 D CA -1.222 52.768 54.000 -0.017 0.000 0.829 52 D CB 1.257 42.052 40.800 -0.008 0.000 1.478 52 D HN -0.025 nan 8.370 nan 0.000 0.570 53 P HA -0.092 nan 4.420 nan 0.000 0.221 53 P C 1.171 178.469 177.300 -0.004 0.000 1.145 53 P CA 0.922 64.016 63.100 -0.010 0.000 0.795 53 P CB 0.399 32.093 31.700 -0.010 0.000 0.775 54 K N -0.647 119.751 120.400 -0.003 0.000 2.283 54 K HA -0.105 4.213 4.320 -0.004 0.000 0.202 54 K C 2.157 178.758 176.600 0.002 0.000 1.048 54 K CA 0.763 57.050 56.287 0.001 0.000 0.948 54 K CB -0.180 32.320 32.500 0.001 0.000 0.742 54 K HN 0.114 nan 8.250 nan 0.000 0.458 55 Q N 0.497 120.297 119.800 -0.000 0.000 2.181 55 Q HA -0.161 4.176 4.340 -0.004 0.000 0.205 55 Q C 1.950 177.949 176.000 -0.002 0.000 0.980 55 Q CA 1.178 56.981 55.803 -0.001 0.000 0.862 55 Q CB -0.116 28.622 28.738 -0.001 0.000 0.905 55 Q HN 0.409 nan 8.270 nan 0.000 0.429 56 L N 0.486 121.709 121.223 -0.000 0.000 2.362 56 L HA -0.138 4.200 4.340 -0.004 0.000 0.219 56 L C 1.847 178.721 176.870 0.008 0.000 1.134 56 L CA 0.694 55.535 54.840 0.002 0.000 0.807 56 L CB -0.105 41.958 42.059 0.007 0.000 0.927 56 L HN 0.250 nan 8.230 nan 0.000 0.447 57 E N -0.747 119.458 120.200 0.008 0.000 2.285 57 E HA -0.132 4.216 4.350 -0.004 0.000 0.194 57 E C 1.969 178.578 176.600 0.016 0.000 0.997 57 E CA 1.335 57.742 56.400 0.013 0.000 0.845 57 E CB 0.108 29.815 29.700 0.010 0.000 0.782 57 E HN 0.530 nan 8.360 nan 0.000 0.491 58 T N -0.646 113.915 114.554 0.012 0.000 2.929 58 T HA -0.172 4.175 4.350 -0.004 0.000 0.271 58 T C 0.816 175.529 174.700 0.023 0.000 1.085 58 T CA 1.133 63.242 62.100 0.015 0.000 1.125 58 T CB 0.047 68.920 68.868 0.008 0.000 0.874 58 T HN -0.029 nan 8.240 nan 0.000 0.494 59 E N 0.511 120.726 120.200 0.025 0.000 2.683 59 E HA 0.302 4.650 4.350 -0.004 0.000 0.389 59 E C -2.725 173.905 176.600 0.049 0.000 1.040 59 E CA -1.392 55.036 56.400 0.048 0.000 0.739 59 E CB 0.870 30.593 29.700 0.038 0.000 1.597 59 E HN -0.038 nan 8.360 nan 0.000 0.381 60 P HA 0.002 nan 4.420 nan 0.000 0.220 60 P C -0.420 176.930 177.300 0.083 0.000 1.148 60 P CA 0.744 63.878 63.100 0.056 0.000 0.803 60 P CB 0.278 32.008 31.700 0.050 0.000 0.782 61 D N -0.129 120.356 120.400 0.141 0.000 2.264 61 D HA 0.201 4.839 4.640 -0.004 0.000 0.250 61 D C 0.078 176.521 176.300 0.238 0.000 1.113 61 D CA 0.062 54.194 54.000 0.220 0.000 0.871 61 D CB 0.596 41.560 40.800 0.275 0.000 1.167 61 D HN 0.017 nan 8.370 nan 0.000 0.447 62 L N 4.146 125.479 121.223 0.183 0.000 2.262 62 L HA 0.478 4.815 4.340 -0.004 0.000 0.288 62 L C -0.535 176.407 176.870 0.119 0.000 1.035 62 L CA -0.766 54.086 54.840 0.020 0.000 0.820 62 L CB -0.226 41.871 42.059 0.064 0.000 1.204 62 L HN 0.335 nan 8.230 nan 0.000 0.424 63 F N 2.319 122.249 119.950 -0.033 0.000 2.741 63 F HA 0.737 5.262 4.527 -0.003 0.000 0.313 63 F C -1.331 174.450 175.800 -0.032 0.000 1.153 63 F CA -1.273 56.734 58.000 0.011 0.000 0.931 63 F CB 1.328 40.338 39.000 0.017 0.000 1.335 63 F HN 0.050 nan 8.300 nan 0.000 0.460 64 I N 2.156 122.854 120.570 0.214 0.000 2.466 64 I HA 0.535 4.702 4.170 -0.004 0.000 0.289 64 I C -0.823 175.463 176.117 0.282 0.000 1.026 64 I CA -0.676 60.702 61.300 0.130 0.000 1.078 64 I CB 2.166 40.201 38.000 0.058 0.000 1.249 64 I HN 0.733 nan 8.210 nan 0.000 0.429 65 R N 6.958 127.628 120.500 0.284 0.000 2.561 65 R HA 0.715 5.052 4.340 -0.004 0.000 0.297 65 R C -1.672 174.692 176.300 0.106 0.000 0.969 65 R CA -0.576 55.644 56.100 0.200 0.000 0.879 65 R CB 1.666 32.103 30.300 0.227 0.000 1.178 65 R HN 0.614 nan 8.270 nan 0.000 0.445 66 I N 3.173 123.783 120.570 0.065 0.000 2.378 66 I HA 0.307 4.474 4.170 -0.004 0.000 0.291 66 I C -0.518 175.620 176.117 0.036 0.000 0.992 66 I CA -0.614 60.714 61.300 0.046 0.000 1.154 66 I CB 2.380 40.403 38.000 0.039 0.000 1.315 66 I HN 0.548 nan 8.210 nan 0.000 0.448 67 T N 6.623 121.195 114.554 0.029 0.000 2.934 67 T HA 0.339 4.686 4.350 -0.004 0.000 0.328 67 T C -2.618 172.088 174.700 0.011 0.000 1.068 67 T CA -1.436 60.674 62.100 0.017 0.000 1.018 67 T CB 1.161 70.035 68.868 0.011 0.000 1.009 67 T HN 0.233 nan 8.240 nan 0.000 0.471 68 P HA 0.261 nan 4.420 nan 0.000 0.271 68 P C -0.598 176.700 177.300 -0.003 0.000 1.216 68 P CA -0.467 62.640 63.100 0.013 0.000 0.771 68 P CB 0.589 32.304 31.700 0.025 0.000 0.864 69 K N 4.683 125.072 120.400 -0.018 0.000 2.679 69 K HA 0.223 4.541 4.320 -0.004 0.000 0.188 69 K C -1.854 174.738 176.600 -0.013 0.000 1.055 69 K CA -1.549 54.727 56.287 -0.019 0.000 1.006 69 K CB 1.491 33.969 32.500 -0.036 0.000 1.317 69 K HN 0.297 nan 8.250 nan 0.000 0.584 70 P HA -0.234 nan 4.420 nan 0.000 0.220 70 P C 0.929 178.234 177.300 0.009 0.000 1.148 70 P CA 1.249 64.352 63.100 0.004 0.000 0.803 70 P CB 0.375 32.078 31.700 0.006 0.000 0.782 71 E N 1.067 121.273 120.200 0.010 0.000 2.150 71 E HA -0.190 4.158 4.350 -0.004 0.000 0.193 71 E C 1.416 178.033 176.600 0.027 0.000 0.985 71 E CA 1.185 57.595 56.400 0.017 0.000 0.814 71 E CB -0.944 28.765 29.700 0.016 0.000 0.752 71 E HN 0.358 nan 8.360 nan 0.000 0.466 72 Q N 0.451 120.265 119.800 0.024 0.000 2.319 72 Q HA 0.198 4.536 4.340 -0.004 0.000 0.202 72 Q C -0.265 175.764 176.000 0.048 0.000 0.896 72 Q CA -0.028 55.803 55.803 0.046 0.000 0.942 72 Q CB 0.350 29.112 28.738 0.040 0.000 1.083 72 Q HN 0.137 nan 8.270 nan 0.000 0.510 73 K N -0.209 120.203 120.400 0.020 0.000 3.125 73 K HA -0.144 4.173 4.320 -0.004 0.000 0.268 73 K C -1.252 175.329 176.600 -0.032 0.000 1.078 73 K CA 0.105 56.404 56.287 0.019 0.000 0.775 73 K CB -1.692 30.841 32.500 0.056 0.000 1.253 73 K HN 0.025 nan 8.250 nan 0.000 0.486 74 V N 1.276 121.132 119.914 -0.097 0.000 2.555 74 V HA 0.479 4.597 4.120 -0.004 0.000 0.302 74 V C -0.492 175.521 176.094 -0.135 0.000 1.038 74 V CA -0.920 61.241 62.300 -0.233 0.000 0.887 74 V CB 1.754 33.348 31.823 -0.382 0.000 0.991 74 V HN 0.215 nan 8.190 nan 0.000 0.434 75 L N 4.850 125.997 121.223 -0.126 0.000 2.305 75 L HA 0.587 4.924 4.340 -0.004 0.000 0.284 75 L C -0.142 176.693 176.870 -0.059 0.000 1.013 75 L CA 0.237 55.051 54.840 -0.043 0.000 0.819 75 L CB 1.414 43.498 42.059 0.042 0.000 1.227 75 L HN 0.674 nan 8.230 nan 0.000 0.417 76 E N 5.047 125.225 120.200 -0.036 0.000 2.191 76 E HA 0.510 4.857 4.350 -0.004 0.000 0.278 76 E C -1.212 175.398 176.600 0.016 0.000 0.972 76 E CA -0.591 55.797 56.400 -0.019 0.000 0.804 76 E CB 2.071 31.761 29.700 -0.017 0.000 1.110 76 E HN 0.426 nan 8.360 nan 0.000 0.394 77 I N 2.677 123.259 120.570 0.020 0.000 2.439 77 I HA 0.280 4.448 4.170 -0.004 0.000 0.283 77 I C -0.202 175.929 176.117 0.024 0.000 1.023 77 I CA -0.345 60.970 61.300 0.026 0.000 1.100 77 I CB 1.459 39.466 38.000 0.012 0.000 1.238 77 I HN 0.273 nan 8.210 nan 0.000 0.445 78 R N 4.517 125.048 120.500 0.052 0.000 2.474 78 R HA 0.655 4.992 4.340 -0.004 0.000 0.295 78 R C -1.327 174.958 176.300 -0.024 0.000 0.980 78 R CA -0.498 55.631 56.100 0.049 0.000 0.934 78 R CB 1.233 31.619 30.300 0.142 0.000 1.101 78 R HN 0.803 nan 8.270 nan 0.000 0.469 79 D N 0.416 120.721 120.400 -0.158 0.000 2.527 79 D HA 0.170 4.808 4.640 -0.004 0.000 0.233 79 D C -0.725 175.269 176.300 -0.511 0.000 1.063 79 D CA -0.862 52.921 54.000 -0.362 0.000 0.880 79 D CB 2.046 42.681 40.800 -0.275 0.000 1.457 79 D HN 0.351 nan 8.370 nan 0.000 0.475 80 S N -0.148 115.062 115.700 -0.817 0.000 2.582 80 S HA 0.461 4.929 4.470 -0.004 0.000 0.249 80 S C 0.904 175.284 174.600 -0.366 0.000 1.072 80 S CA -0.694 57.165 58.200 -0.568 0.000 1.115 80 S CB -0.241 62.566 63.200 -0.655 0.000 0.790 80 S HN 0.669 nan 8.310 nan 0.000 0.459 81 G N 1.165 109.773 108.800 -0.320 0.000 2.516 81 G HA2 0.429 4.386 3.960 -0.004 0.000 0.276 81 G HA3 0.429 4.386 3.960 -0.004 0.000 0.276 81 G C 0.762 175.564 174.900 -0.164 0.000 1.390 81 G CA -0.734 44.215 45.100 -0.251 0.000 1.050 81 G HN 0.394 nan 8.290 nan 0.000 0.519 82 I N -0.102 120.391 120.570 -0.129 0.000 2.315 82 I HA 0.028 4.195 4.170 -0.004 0.000 0.251 82 I C 1.524 177.593 176.117 -0.080 0.000 1.125 82 I CA 1.729 62.976 61.300 -0.088 0.000 1.392 82 I CB -0.468 37.489 38.000 -0.071 0.000 1.065 82 I HN 0.989 nan 8.210 nan 0.000 0.424 83 G N 0.489 109.231 108.800 -0.096 0.000 2.855 83 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.352 83 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.352 83 G C -0.506 174.346 174.900 -0.079 0.000 1.415 83 G CA -0.103 44.949 45.100 -0.079 0.000 0.871 83 G HN 0.275 nan 8.290 nan 0.000 0.543 84 M N 0.682 120.241 119.600 -0.068 0.000 2.457 84 M HA 0.501 4.978 4.480 -0.004 0.000 0.300 84 M C 0.697 176.970 176.300 -0.046 0.000 1.141 84 M CA -0.410 54.841 55.300 -0.082 0.000 0.901 84 M CB 2.672 35.190 32.600 -0.137 0.000 1.687 84 M HN 1.065 nan 8.290 nan 0.000 0.449 85 T N -1.989 112.528 114.554 -0.062 0.000 2.816 85 T HA 0.294 4.642 4.350 -0.004 0.000 0.282 85 T C 0.973 175.583 174.700 -0.149 0.000 0.993 85 T CA -0.707 61.358 62.100 -0.058 0.000 0.994 85 T CB 1.409 70.241 68.868 -0.060 0.000 1.025 85 T HN 0.810 nan 8.240 nan 0.000 0.529 86 K N 0.503 120.712 120.400 -0.319 0.000 2.052 86 K HA -0.237 4.081 4.320 -0.004 0.000 0.215 86 K C 2.412 178.833 176.600 -0.299 0.000 1.053 86 K CA 1.760 57.719 56.287 -0.547 0.000 0.934 86 K CB -0.918 30.999 32.500 -0.971 0.000 0.717 86 K HN 0.759 nan 8.250 nan 0.000 0.450 87 A N 0.927 123.618 122.820 -0.215 0.000 1.930 87 A HA -0.180 4.138 4.320 -0.004 0.000 0.217 87 A C 1.841 179.341 177.584 -0.140 0.000 1.175 87 A CA 1.682 53.627 52.037 -0.154 0.000 0.627 87 A CB -0.418 18.522 19.000 -0.100 0.000 0.815 87 A HN 0.485 nan 8.150 nan 0.000 0.443 88 E N -0.104 120.016 120.200 -0.134 0.000 2.077 88 E HA -0.157 4.191 4.350 -0.004 0.000 0.193 88 E C 1.932 178.424 176.600 -0.179 0.000 0.989 88 E CA 1.196 57.513 56.400 -0.139 0.000 0.800 88 E CB -0.300 29.323 29.700 -0.128 0.000 0.746 88 E HN 0.646 nan 8.360 nan 0.000 0.452 89 L N 0.535 121.649 121.223 -0.182 0.000 1.994 89 L HA -0.219 4.118 4.340 -0.004 0.000 0.208 89 L C 2.462 179.243 176.870 -0.148 0.000 1.071 89 L CA 1.114 55.835 54.840 -0.200 0.000 0.745 89 L CB -0.524 41.491 42.059 -0.074 0.000 0.892 89 L HN 0.159 nan 8.230 nan 0.000 0.431 90 I N 0.051 120.541 120.570 -0.133 0.000 2.151 90 I HA -0.328 3.840 4.170 -0.004 0.000 0.243 90 I C 2.280 178.358 176.117 -0.065 0.000 1.080 90 I CA 1.425 62.624 61.300 -0.168 0.000 1.339 90 I CB -0.505 37.181 38.000 -0.524 0.000 1.039 90 I HN 0.339 nan 8.210 nan 0.000 0.409 91 N N 0.917 119.561 118.700 -0.094 0.000 2.135 91 N HA -0.125 4.612 4.740 -0.004 0.000 0.186 91 N C 1.551 177.041 175.510 -0.035 0.000 1.027 91 N CA 1.492 54.516 53.050 -0.043 0.000 0.849 91 N CB -0.517 37.939 38.487 -0.052 0.000 1.002 91 N HN 0.403 nan 8.380 nan 0.000 0.425 92 N N -0.369 118.267 118.700 -0.107 0.000 2.424 92 N HA 0.192 4.930 4.740 -0.004 0.000 0.178 92 N C 0.221 175.609 175.510 -0.203 0.000 1.060 92 N CA 0.146 53.114 53.050 -0.136 0.000 0.901 92 N CB 0.453 38.832 38.487 -0.180 0.000 0.979 92 N HN 0.098 nan 8.380 nan 0.000 0.451 93 L N -0.496 120.551 121.223 -0.292 0.000 3.034 93 L HA 0.429 4.767 4.340 -0.004 0.000 0.245 93 L C 0.808 177.642 176.870 -0.060 0.000 1.295 93 L CA -0.271 54.307 54.840 -0.437 0.000 1.068 93 L CB 0.371 41.715 42.059 -1.192 0.000 1.426 93 L HN 0.252 nan 8.230 nan 0.000 0.531 94 G N -0.589 108.324 108.800 0.189 0.000 3.033 94 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.208 94 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.208 94 G C 0.984 176.178 174.900 0.491 0.000 1.006 94 G CA 0.337 45.765 45.100 0.547 0.000 0.808 94 G HN 0.287 nan 8.290 nan 0.000 0.499 95 T N -0.442 114.331 114.554 0.365 0.000 2.942 95 T HA 0.413 4.761 4.350 -0.004 0.000 0.265 95 T C 1.230 176.036 174.700 0.177 0.000 1.062 95 T CA 0.727 62.986 62.100 0.266 0.000 1.139 95 T CB 0.172 69.153 68.868 0.189 0.000 0.883 95 T HN 0.383 nan 8.240 nan 0.000 0.468 96 I N 1.948 122.603 120.570 0.141 0.000 2.392 96 I HA 0.547 4.715 4.170 -0.004 0.000 0.295 96 I C 0.699 176.879 176.117 0.105 0.000 0.985 96 I CA -1.457 59.902 61.300 0.098 0.000 1.221 96 I CB 1.395 39.430 38.000 0.059 0.000 1.366 96 I HN 0.201 nan 8.210 nan 0.000 0.467 97 A N 6.915 129.785 122.820 0.085 0.000 2.531 97 A HA 0.150 4.468 4.320 -0.004 0.000 0.236 97 A C -0.018 177.608 177.584 0.071 0.000 1.062 97 A CA 0.139 52.222 52.037 0.075 0.000 0.760 97 A CB 0.081 19.116 19.000 0.058 0.000 0.995 97 A HN 0.599 nan 8.150 nan 0.000 0.501 98 K N 1.731 122.176 120.400 0.074 0.000 2.159 98 K HA 0.235 4.552 4.320 -0.004 0.000 0.266 98 K C 1.284 177.929 176.600 0.075 0.000 0.975 98 K CA -0.035 56.298 56.287 0.077 0.000 0.865 98 K CB 1.728 34.290 32.500 0.103 0.000 1.087 98 K HN 0.784 nan 8.250 nan 0.000 0.446 99 S N 1.942 117.685 115.700 0.071 0.000 2.387 99 S HA -0.134 4.334 4.470 -0.004 0.000 0.230 99 S C 1.438 176.108 174.600 0.117 0.000 1.035 99 S CA 2.056 60.302 58.200 0.077 0.000 1.014 99 S CB -0.064 63.172 63.200 0.061 0.000 0.836 99 S HN 0.800 nan 8.310 nan 0.000 0.466 100 G N -0.661 108.231 108.800 0.153 0.000 3.189 100 G HA2 0.175 4.132 3.960 -0.004 0.000 0.225 100 G HA3 0.175 4.132 3.960 -0.004 0.000 0.225 100 G C 1.092 176.126 174.900 0.223 0.000 1.159 100 G CA 0.540 45.797 45.100 0.262 0.000 0.763 100 G HN 0.519 nan 8.290 nan 0.000 0.549 101 T N 0.489 115.122 114.554 0.133 0.000 2.674 101 T HA -0.122 4.225 4.350 -0.004 0.000 0.265 101 T C 2.210 176.946 174.700 0.060 0.000 1.039 101 T CA 1.393 63.545 62.100 0.086 0.000 1.150 101 T CB -0.046 68.838 68.868 0.026 0.000 0.864 101 T HN 0.350 nan 8.240 nan 0.000 0.427 102 K N 0.826 121.252 120.400 0.045 0.000 2.057 102 K HA 0.051 4.368 4.320 -0.004 0.000 0.206 102 K C 2.567 179.164 176.600 -0.006 0.000 1.050 102 K CA 1.015 57.308 56.287 0.010 0.000 0.935 102 K CB -0.294 32.217 32.500 0.019 0.000 0.715 102 K HN 0.266 nan 8.250 nan 0.000 0.439 103 A N 0.804 123.656 122.820 0.054 0.000 1.908 103 A HA -0.186 4.131 4.320 -0.004 0.000 0.218 103 A C 1.963 179.424 177.584 -0.205 0.000 1.181 103 A CA 1.372 53.449 52.037 0.067 0.000 0.627 103 A CB -0.765 18.422 19.000 0.310 0.000 0.818 103 A HN 0.509 nan 8.150 nan 0.000 0.445 104 F N 0.261 119.876 119.950 -0.557 0.000 2.146 104 F HA -0.116 4.408 4.527 -0.004 0.000 0.298 104 F C 2.276 177.793 175.800 -0.471 0.000 1.096 104 F CA 1.800 59.198 58.000 -1.003 0.000 1.275 104 F CB -0.374 38.193 39.000 -0.721 0.000 1.008 104 F HN 0.145 nan 8.300 nan 0.000 0.480 105 M N 0.112 119.495 119.600 -0.361 0.000 2.108 105 M HA -0.250 4.228 4.480 -0.004 0.000 0.261 105 M C 2.044 178.159 176.300 -0.309 0.000 1.066 105 M CA 2.134 57.228 55.300 -0.343 0.000 1.107 105 M CB -0.677 31.826 32.600 -0.162 0.000 1.356 105 M HN 0.209 nan 8.290 nan 0.000 0.406 106 E N 0.389 120.456 120.200 -0.222 0.000 2.072 106 E HA -0.141 4.206 4.350 -0.004 0.000 0.191 106 E C 2.140 178.627 176.600 -0.188 0.000 0.985 106 E CA 1.188 57.495 56.400 -0.154 0.000 0.801 106 E CB -0.210 29.444 29.700 -0.076 0.000 0.750 106 E HN 0.521 nan 8.360 nan 0.000 0.452 107 A N 1.644 124.299 122.820 -0.275 0.000 1.883 107 A HA -0.180 4.138 4.320 -0.004 0.000 0.217 107 A C 2.225 179.636 177.584 -0.288 0.000 1.186 107 A CA 1.048 52.945 52.037 -0.233 0.000 0.624 107 A CB -0.724 18.123 19.000 -0.255 0.000 0.822 107 A HN 0.151 nan 8.150 nan 0.000 0.444 108 L N -0.305 120.605 121.223 -0.522 0.000 2.012 108 L HA -0.207 4.131 4.340 -0.004 0.000 0.210 108 L C 2.861 179.594 176.870 -0.229 0.000 1.073 108 L CA 1.873 56.448 54.840 -0.441 0.000 0.748 108 L CB -0.476 41.213 42.059 -0.618 0.000 0.891 108 L HN 0.385 nan 8.230 nan 0.000 0.431 109 S N -0.239 115.338 115.700 -0.205 0.000 2.399 109 S HA -0.132 4.335 4.470 -0.004 0.000 0.231 109 S C 1.875 176.427 174.600 -0.081 0.000 1.022 109 S CA 1.103 59.231 58.200 -0.120 0.000 0.983 109 S CB -0.219 62.916 63.200 -0.108 0.000 0.803 109 S HN 0.519 nan 8.310 nan 0.000 0.480 110 A N 0.205 122.975 122.820 -0.083 0.000 2.235 110 A HA 0.470 4.788 4.320 -0.004 0.000 0.208 110 A C 1.655 179.219 177.584 -0.033 0.000 1.172 110 A CA 0.955 52.965 52.037 -0.046 0.000 0.786 110 A CB -0.598 18.382 19.000 -0.032 0.000 0.804 110 A HN 0.824 nan 8.150 nan 0.000 0.479 111 G N -2.383 106.390 108.800 -0.045 0.000 2.192 111 G HA2 0.173 4.131 3.960 -0.004 0.000 0.193 111 G HA3 0.173 4.131 3.960 -0.004 0.000 0.193 111 G C 0.457 175.352 174.900 -0.009 0.000 0.999 111 G CA 0.045 45.132 45.100 -0.021 0.000 0.659 111 G HN 1.524 nan 8.290 nan 0.000 0.503 112 A N 0.433 123.238 122.820 -0.024 0.000 2.561 112 A HA 0.415 4.732 4.320 -0.004 0.000 0.234 112 A C 0.564 178.169 177.584 0.036 0.000 1.055 112 A CA 0.765 52.814 52.037 0.021 0.000 0.756 112 A CB 0.198 19.217 19.000 0.031 0.000 0.986 112 A HN 0.372 nan 8.150 nan 0.000 0.505 113 D N 1.555 122.011 120.400 0.093 0.000 2.425 113 D HA 0.095 4.732 4.640 -0.004 0.000 0.247 113 D C 1.420 177.827 176.300 0.179 0.000 1.147 113 D CA 0.014 54.083 54.000 0.114 0.000 0.879 113 D CB 1.045 41.916 40.800 0.119 0.000 1.179 113 D HN 0.197 nan 8.370 nan 0.000 0.456 114 V N 3.396 123.416 119.914 0.177 0.000 2.546 114 V HA -0.249 3.868 4.120 -0.004 0.000 0.254 114 V C 2.504 178.749 176.094 0.251 0.000 1.076 114 V CA 1.917 64.390 62.300 0.288 0.000 1.087 114 V CB -0.637 31.310 31.823 0.207 0.000 0.674 114 V HN 0.632 nan 8.190 nan 0.000 0.470 115 S N -0.448 115.347 115.700 0.157 0.000 2.440 115 S HA -0.191 4.277 4.470 -0.004 0.000 0.238 115 S C 1.780 176.451 174.600 0.118 0.000 1.010 115 S CA 1.463 59.719 58.200 0.092 0.000 0.972 115 S CB -0.397 62.846 63.200 0.072 0.000 0.774 115 S HN 0.616 nan 8.310 nan 0.000 0.501 116 M N 0.512 120.250 119.600 0.230 0.000 2.659 116 M HA 0.123 4.600 4.480 -0.004 0.000 0.243 116 M C 1.840 178.295 176.300 0.258 0.000 1.111 116 M CA 0.390 55.865 55.300 0.293 0.000 1.070 116 M CB -0.358 32.523 32.600 0.469 0.000 1.525 116 M HN 0.426 nan 8.290 nan 0.000 0.517 117 I N 0.452 121.019 120.570 -0.005 0.000 2.248 117 I HA -0.238 3.929 4.170 -0.004 0.000 0.248 117 I C 2.118 178.099 176.117 -0.226 0.000 1.107 117 I CA 1.590 62.532 61.300 -0.596 0.000 1.373 117 I CB -0.124 37.479 38.000 -0.662 0.000 1.055 117 I HN 0.302 nan 8.210 nan 0.000 0.418 118 G N -0.728 108.026 108.800 -0.077 0.000 2.448 118 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.218 118 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.218 118 G C 1.452 176.337 174.900 -0.026 0.000 1.135 118 G CA 0.176 45.250 45.100 -0.043 0.000 0.784 118 G HN 0.463 nan 8.290 nan 0.000 0.543 119 Q N -0.819 118.971 119.800 -0.016 0.000 2.439 119 Q HA 0.035 4.373 4.340 -0.004 0.000 0.211 119 Q C 1.225 177.064 176.000 -0.270 0.000 0.978 119 Q CA 0.581 56.312 55.803 -0.120 0.000 0.897 119 Q CB -0.103 28.553 28.738 -0.136 0.000 0.956 119 Q HN 0.607 nan 8.270 nan 0.000 0.483 120 F N -1.273 118.645 119.950 -0.053 0.000 2.727 120 F HA 0.257 4.781 4.527 -0.005 0.000 0.302 120 F C 1.431 177.210 175.800 -0.034 0.000 1.097 120 F CA 0.401 58.386 58.000 -0.024 0.000 1.330 120 F CB 0.866 39.869 39.000 0.004 0.000 1.084 120 F HN 0.061 nan 8.300 nan 0.000 0.578 121 G N 0.750 109.588 108.800 0.064 0.000 2.143 121 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.248 121 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.248 121 G C 0.529 175.472 174.900 0.072 0.000 0.991 121 G CA 0.522 45.648 45.100 0.043 0.000 0.689 121 G HN 0.594 nan 8.290 nan 0.000 0.522 122 V N -2.935 117.013 119.914 0.057 0.000 3.078 122 V HA 0.687 4.805 4.120 -0.004 0.000 0.344 122 V C 1.847 178.011 176.094 0.117 0.000 1.409 122 V CA 1.010 63.391 62.300 0.136 0.000 1.146 122 V CB 0.106 32.018 31.823 0.148 0.000 1.126 122 V HN 0.783 nan 8.190 nan 0.000 0.513 123 G N 0.569 109.378 108.800 0.015 0.000 2.470 123 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.220 123 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.220 123 G C 1.124 176.022 174.900 -0.004 0.000 1.121 123 G CA 1.075 46.158 45.100 -0.028 0.000 0.766 123 G HN 0.613 nan 8.290 nan 0.000 0.553 124 F N 0.974 120.823 119.950 -0.169 0.000 2.154 124 F HA -0.156 4.369 4.527 -0.004 0.000 0.301 124 F C 2.111 177.710 175.800 -0.335 0.000 1.087 124 F CA 1.160 58.965 58.000 -0.326 0.000 1.274 124 F CB -0.155 38.525 39.000 -0.533 0.000 1.009 124 F HN 0.247 nan 8.300 nan 0.000 0.485 125 Y N 0.271 120.553 120.300 -0.030 0.000 2.571 125 Y HA -0.092 4.455 4.550 -0.004 0.000 0.294 125 Y C 2.751 178.641 175.900 -0.017 0.000 1.141 125 Y CA 0.819 58.916 58.100 -0.004 0.000 1.308 125 Y CB -0.927 37.611 38.460 0.130 0.000 1.002 125 Y HN 0.218 nan 8.280 nan 0.000 0.551 126 S N -0.154 115.546 115.700 -0.000 0.000 2.500 126 S HA -0.169 4.298 4.470 -0.004 0.000 0.239 126 S C 1.745 176.293 174.600 -0.086 0.000 0.989 126 S CA 0.790 58.990 58.200 0.000 0.000 0.951 126 S CB -0.783 62.416 63.200 -0.002 0.000 0.759 126 S HN 0.555 nan 8.310 nan 0.000 0.523 127 L N -0.568 120.478 121.223 -0.295 0.000 2.131 127 L HA -0.026 4.312 4.340 -0.004 0.000 0.210 127 L C 2.002 178.559 176.870 -0.522 0.000 1.092 127 L CA 1.371 55.925 54.840 -0.476 0.000 0.759 127 L CB -0.644 40.932 42.059 -0.805 0.000 0.903 127 L HN 0.321 nan 8.230 nan 0.000 0.435 128 F N -0.408 119.445 119.950 -0.162 0.000 2.699 128 F HA -0.102 4.423 4.527 -0.003 0.000 0.298 128 F C 2.121 177.859 175.800 -0.104 0.000 1.154 128 F CA 0.386 58.326 58.000 -0.100 0.000 1.457 128 F CB -0.431 38.544 39.000 -0.041 0.000 1.106 128 F HN -0.006 nan 8.300 nan 0.000 0.585 129 L N -0.303 120.911 121.223 -0.016 0.000 2.079 129 L HA -0.188 4.149 4.340 -0.004 0.000 0.210 129 L C 2.102 178.894 176.870 -0.131 0.000 1.081 129 L CA 1.329 56.136 54.840 -0.055 0.000 0.752 129 L CB -0.530 41.503 42.059 -0.044 0.000 0.896 129 L HN 0.228 nan 8.230 nan 0.000 0.433 130 V N -5.417 114.322 119.914 -0.291 0.000 3.556 130 V HA 0.531 4.649 4.120 -0.004 0.000 0.287 130 V C 0.531 176.480 176.094 -0.243 0.000 1.422 130 V CA 0.020 62.121 62.300 -0.331 0.000 1.038 130 V CB 0.086 31.466 31.823 -0.738 0.000 0.850 130 V HN 0.120 nan 8.190 nan 0.000 0.437 131 A N 1.323 124.012 122.820 -0.218 0.000 2.371 131 A HA 0.726 5.044 4.320 -0.004 0.000 0.311 131 A C -0.029 177.579 177.584 0.040 0.000 1.068 131 A CA 0.127 52.093 52.037 -0.119 0.000 0.744 131 A CB 1.524 20.386 19.000 -0.230 0.000 1.239 131 A HN 0.388 nan 8.150 nan 0.000 0.435 132 D N 0.525 120.996 120.400 0.118 0.000 2.349 132 D HA 0.173 4.810 4.640 -0.004 0.000 0.214 132 D C 0.556 177.010 176.300 0.257 0.000 1.063 132 D CA 0.241 54.358 54.000 0.195 0.000 0.847 132 D CB 0.340 41.208 40.800 0.112 0.000 0.933 132 D HN 0.470 nan 8.370 nan 0.000 0.513 133 R N 0.088 120.731 120.500 0.238 0.000 2.604 133 R HA 0.577 4.915 4.340 -0.004 0.000 0.270 133 R C -2.321 174.176 176.300 0.329 0.000 1.052 133 R CA -0.754 55.491 56.100 0.242 0.000 0.902 133 R CB 1.915 32.208 30.300 -0.011 0.000 1.233 133 R HN -0.056 nan 8.270 nan 0.000 0.455 134 V N 3.433 123.559 119.914 0.354 0.000 2.808 134 V HA 0.375 4.493 4.120 -0.004 0.000 0.308 134 V C -0.938 175.462 176.094 0.510 0.000 1.099 134 V CA -0.867 61.658 62.300 0.376 0.000 0.920 134 V CB 2.170 34.078 31.823 0.143 0.000 1.014 134 V HN 0.769 nan 8.190 nan 0.000 0.425 135 Q N 2.381 122.479 119.800 0.497 0.000 2.309 135 Q HA 0.751 5.088 4.340 -0.004 0.000 0.264 135 Q C -1.303 174.942 176.000 0.410 0.000 1.008 135 Q CA -0.794 55.295 55.803 0.477 0.000 0.853 135 Q CB 2.993 31.970 28.738 0.398 0.000 1.314 135 Q HN 0.535 nan 8.270 nan 0.000 0.448 136 V N 4.043 124.231 119.914 0.458 0.000 2.350 136 V HA 0.409 4.527 4.120 -0.004 0.000 0.285 136 V C -0.551 175.672 176.094 0.214 0.000 1.014 136 V CA -0.501 61.940 62.300 0.235 0.000 0.831 136 V CB 1.034 32.873 31.823 0.028 0.000 1.000 136 V HN 0.632 nan 8.190 nan 0.000 0.433 137 I N 4.051 124.708 120.570 0.146 0.000 2.339 137 I HA 0.568 4.735 4.170 -0.004 0.000 0.290 137 I C 0.208 176.372 176.117 0.078 0.000 0.994 137 I CA 0.234 61.612 61.300 0.130 0.000 1.191 137 I CB 1.747 39.814 38.000 0.111 0.000 1.343 137 I HN 0.577 nan 8.210 nan 0.000 0.458 138 S N 4.911 120.664 115.700 0.088 0.000 2.549 138 S HA 0.681 5.148 4.470 -0.004 0.000 0.280 138 S C -1.058 173.584 174.600 0.070 0.000 1.109 138 S CA -0.663 57.565 58.200 0.047 0.000 0.905 138 S CB 1.394 64.600 63.200 0.009 0.000 1.081 138 S HN 0.467 nan 8.310 nan 0.000 0.477 139 K N 2.109 122.530 120.400 0.035 0.000 2.604 139 K HA 0.498 4.816 4.320 -0.004 0.000 0.247 139 K C -0.824 175.785 176.600 0.015 0.000 0.956 139 K CA -0.281 56.029 56.287 0.039 0.000 0.896 139 K CB 1.456 33.971 32.500 0.025 0.000 1.131 139 K HN 0.478 nan 8.250 nan 0.000 0.440 140 S N 3.199 118.914 115.700 0.025 0.000 2.585 140 S HA 0.279 4.746 4.470 -0.004 0.000 0.277 140 S C 0.689 175.297 174.600 0.014 0.000 1.241 140 S CA -0.470 57.732 58.200 0.004 0.000 1.041 140 S CB 0.716 63.915 63.200 -0.001 0.000 0.987 140 S HN 0.610 nan 8.310 nan 0.000 0.512 141 N N 2.538 121.239 118.700 0.002 0.000 2.334 141 N HA -0.096 4.641 4.740 -0.004 0.000 0.187 141 N C 0.261 175.781 175.510 0.015 0.000 1.016 141 N CA 1.199 54.253 53.050 0.007 0.000 0.879 141 N CB -0.190 38.297 38.487 0.001 0.000 0.965 141 N HN 0.626 nan 8.380 nan 0.000 0.438 142 D N -0.548 119.862 120.400 0.016 0.000 2.368 142 D HA 0.107 4.745 4.640 -0.004 0.000 0.218 142 D C -0.158 176.165 176.300 0.038 0.000 1.112 142 D CA 0.224 54.236 54.000 0.020 0.000 0.834 142 D CB 0.544 41.349 40.800 0.009 0.000 0.953 142 D HN 0.146 nan 8.370 nan 0.000 0.505 143 D N -0.434 120.001 120.400 0.059 0.000 2.692 143 D HA 0.121 4.759 4.640 -0.004 0.000 0.303 143 D C -0.584 175.791 176.300 0.124 0.000 1.278 143 D CA -0.417 53.648 54.000 0.110 0.000 0.852 143 D CB 1.483 42.359 40.800 0.127 0.000 1.375 143 D HN -0.361 nan 8.370 nan 0.000 0.453 144 E N 0.297 120.608 120.200 0.186 0.000 2.369 144 E HA 0.138 4.485 4.350 -0.004 0.000 0.255 144 E C -0.219 176.431 176.600 0.082 0.000 1.172 144 E CA -0.274 56.171 56.400 0.076 0.000 0.932 144 E CB 0.381 30.064 29.700 -0.028 0.000 1.040 144 E HN 0.322 nan 8.360 nan 0.000 0.454 145 Q N 0.664 120.435 119.800 -0.048 0.000 2.311 145 Q HA 0.116 4.454 4.340 -0.004 0.000 0.272 145 Q C -1.333 174.550 176.000 -0.194 0.000 1.012 145 Q CA 0.408 56.191 55.803 -0.034 0.000 0.891 145 Q CB 0.243 28.960 28.738 -0.035 0.000 1.201 145 Q HN 0.332 nan 8.270 nan 0.000 0.391 146 Y N 2.507 122.842 120.300 0.057 0.000 2.545 146 Y HA 0.507 5.054 4.550 -0.004 0.000 0.348 146 Y C -0.487 175.481 175.900 0.113 0.000 1.002 146 Y CA -0.907 57.244 58.100 0.085 0.000 1.039 146 Y CB 1.612 40.125 38.460 0.089 0.000 1.271 146 Y HN 0.460 nan 8.280 nan 0.000 0.467 147 I N 1.592 122.344 120.570 0.303 0.000 2.389 147 I HA 0.206 4.373 4.170 -0.004 0.000 0.288 147 I C -1.168 175.170 176.117 0.368 0.000 0.999 147 I CA -0.541 60.929 61.300 0.283 0.000 1.129 147 I CB 1.207 39.332 38.000 0.209 0.000 1.288 147 I HN 0.578 nan 8.210 nan 0.000 0.444 148 W N 7.362 128.762 121.300 0.167 0.000 2.417 148 W HA 0.544 5.201 4.660 -0.004 0.000 0.317 148 W C -0.484 176.162 176.519 0.211 0.000 1.121 148 W CA -0.227 57.224 57.345 0.178 0.000 1.208 148 W CB 1.114 30.610 29.460 0.061 0.000 1.253 148 W HN 0.484 nan 8.180 nan 0.000 0.533 149 E N 4.288 124.395 120.200 -0.154 0.000 2.308 149 E HA 0.491 4.838 4.350 -0.004 0.000 0.275 149 E C -1.727 174.588 176.600 -0.475 0.000 0.890 149 E CA -0.685 55.638 56.400 -0.129 0.000 0.754 149 E CB 2.105 31.817 29.700 0.020 0.000 1.207 149 E HN 0.281 nan 8.360 nan 0.000 0.426 150 S N 2.821 118.396 115.700 -0.208 0.000 2.536 150 S HA 0.386 4.853 4.470 -0.004 0.000 0.271 150 S C -0.657 174.095 174.600 0.253 0.000 1.134 150 S CA -0.660 57.553 58.200 0.023 0.000 0.897 150 S CB 1.182 64.494 63.200 0.188 0.000 1.094 150 S HN 0.632 nan 8.310 nan 0.000 0.473 151 N N 2.094 120.900 118.700 0.175 0.000 2.230 151 N HA 0.223 4.960 4.740 -0.004 0.000 0.202 151 N C 0.518 176.072 175.510 0.072 0.000 1.119 151 N CA 0.694 53.835 53.050 0.150 0.000 0.851 151 N CB 0.890 39.411 38.487 0.056 0.000 0.990 151 N HN 1.004 nan 8.380 nan 0.000 0.497 152 A N 0.111 122.912 122.820 -0.032 0.000 2.930 152 A HA -0.157 4.160 4.320 -0.004 0.000 0.273 152 A C 1.221 178.716 177.584 -0.149 0.000 1.435 152 A CA 0.969 52.788 52.037 -0.364 0.000 0.780 152 A CB -1.991 16.550 19.000 -0.766 0.000 1.034 152 A HN 0.398 nan 8.150 nan 0.000 0.562 153 G N -2.198 106.613 108.800 0.018 0.000 3.393 153 G HA2 0.552 4.510 3.960 -0.004 0.000 0.255 153 G HA3 0.552 4.510 3.960 -0.004 0.000 0.255 153 G C 1.566 176.512 174.900 0.077 0.000 1.097 153 G CA 1.444 46.560 45.100 0.027 0.000 0.780 153 G HN 2.260 nan 8.290 nan 0.000 0.540 154 G N -0.375 108.532 108.800 0.179 0.000 2.259 154 G HA2 -0.116 3.841 3.960 -0.004 0.000 0.217 154 G HA3 -0.116 3.841 3.960 -0.004 0.000 0.217 154 G C 0.444 175.570 174.900 0.377 0.000 1.001 154 G CA 0.535 45.785 45.100 0.249 0.000 0.627 154 G HN 1.573 nan 8.290 nan 0.000 0.501 155 S N -0.311 115.569 115.700 0.301 0.000 2.627 155 S HA 0.903 5.371 4.470 -0.004 0.000 0.283 155 S C -0.693 173.924 174.600 0.028 0.000 1.127 155 S CA -0.327 57.903 58.200 0.049 0.000 0.863 155 S CB 2.512 65.669 63.200 -0.072 0.000 1.121 155 S HN 1.701 nan 8.310 nan 0.000 0.479 156 F N -1.005 118.728 119.950 -0.361 0.000 2.629 156 F HA 0.893 5.418 4.527 -0.004 0.000 0.316 156 F C -0.443 175.197 175.800 -0.265 0.000 1.081 156 F CA -0.747 56.975 58.000 -0.463 0.000 0.954 156 F CB 1.356 39.797 39.000 -0.932 0.000 1.337 156 F HN 0.790 nan 8.300 nan 0.000 0.474 157 T N -0.260 114.251 114.554 -0.071 0.000 2.885 157 T HA 0.798 5.146 4.350 -0.004 0.000 0.285 157 T C -1.272 173.540 174.700 0.187 0.000 1.019 157 T CA -0.769 61.345 62.100 0.023 0.000 1.010 157 T CB 1.621 70.483 68.868 -0.010 0.000 1.022 157 T HN 0.714 nan 8.240 nan 0.000 0.466 158 V N 2.341 122.446 119.914 0.317 0.000 2.540 158 V HA 0.721 4.839 4.120 -0.004 0.000 0.302 158 V C -0.326 175.964 176.094 0.327 0.000 1.035 158 V CA -0.607 61.909 62.300 0.360 0.000 0.873 158 V CB 2.063 34.108 31.823 0.370 0.000 0.992 158 V HN 1.215 nan 8.190 nan 0.000 0.428 159 T N 4.956 119.721 114.554 0.352 0.000 3.071 159 T HA 0.391 4.738 4.350 -0.004 0.000 0.311 159 T C -0.688 174.148 174.700 0.225 0.000 1.042 159 T CA -0.478 61.776 62.100 0.257 0.000 1.028 159 T CB 1.594 70.549 68.868 0.145 0.000 1.068 159 T HN 0.499 nan 8.240 nan 0.000 0.451 160 L N 3.204 124.469 121.223 0.071 0.000 2.578 160 L HA 0.172 4.510 4.340 -0.004 0.000 0.279 160 L C 0.184 176.938 176.870 -0.194 0.000 1.227 160 L CA 0.432 55.039 54.840 -0.387 0.000 0.900 160 L CB 0.225 42.120 42.059 -0.273 0.000 1.144 160 L HN 0.573 nan 8.230 nan 0.000 0.496 161 D N 4.398 124.654 120.400 -0.241 0.000 2.339 161 D HA 0.135 4.772 4.640 -0.004 0.000 0.241 161 D C 0.013 176.270 176.300 -0.073 0.000 1.183 161 D CA 0.132 54.080 54.000 -0.086 0.000 0.859 161 D CB 0.656 41.430 40.800 -0.044 0.000 1.067 161 D HN 0.699 nan 8.370 nan 0.000 0.484 162 E N 2.062 122.241 120.200 -0.035 0.000 2.660 162 E HA 0.058 4.405 4.350 -0.004 0.000 0.216 162 E C 1.159 177.759 176.600 -0.000 0.000 0.986 162 E CA 0.002 56.389 56.400 -0.022 0.000 1.037 162 E CB 1.002 30.689 29.700 -0.023 0.000 1.041 162 E HN 0.405 nan 8.360 nan 0.000 0.480 163 V N -2.899 117.023 119.914 0.012 0.000 3.604 163 V HA 0.314 4.432 4.120 -0.004 0.000 0.277 163 V C 0.341 176.454 176.094 0.033 0.000 1.399 163 V CA -0.375 61.940 62.300 0.026 0.000 1.034 163 V CB 0.219 32.064 31.823 0.036 0.000 0.824 163 V HN -0.000 nan 8.190 nan 0.000 0.439 164 N N 2.019 120.739 118.700 0.033 0.000 2.432 164 N HA 0.339 5.077 4.740 -0.004 0.000 0.292 164 N C -0.504 175.023 175.510 0.029 0.000 1.193 164 N CA -0.389 52.685 53.050 0.039 0.000 0.878 164 N CB 1.638 40.158 38.487 0.054 0.000 1.252 164 N HN 0.683 nan 8.380 nan 0.000 0.520 165 E N 0.518 120.736 120.200 0.031 0.000 2.436 165 E HA 0.045 4.392 4.350 -0.004 0.000 0.262 165 E C -0.435 176.181 176.600 0.027 0.000 1.063 165 E CA -0.210 56.206 56.400 0.026 0.000 0.944 165 E CB 0.591 30.308 29.700 0.028 0.000 0.950 165 E HN 0.128 nan 8.360 nan 0.000 0.444 166 R N 2.457 122.970 120.500 0.023 0.000 2.401 166 R HA 0.197 4.534 4.340 -0.004 0.000 0.299 166 R C 0.279 176.599 176.300 0.034 0.000 1.064 166 R CA -0.265 55.848 56.100 0.022 0.000 1.000 166 R CB -0.206 30.105 30.300 0.018 0.000 0.973 166 R HN 0.645 nan 8.270 nan 0.000 0.438 167 I N -1.050 119.541 120.570 0.035 0.000 2.488 167 I HA 0.383 4.551 4.170 -0.004 0.000 0.299 167 I C 1.041 177.179 176.117 0.035 0.000 0.984 167 I CA -0.499 60.828 61.300 0.045 0.000 1.250 167 I CB 1.755 39.781 38.000 0.044 0.000 1.389 167 I HN 0.515 nan 8.210 nan 0.000 0.488 168 G N 5.139 113.965 108.800 0.044 0.000 2.402 168 G HA2 -0.058 3.900 3.960 -0.004 0.000 0.216 168 G HA3 -0.058 3.900 3.960 -0.004 0.000 0.216 168 G C 0.770 175.679 174.900 0.015 0.000 1.162 168 G CA 0.215 45.334 45.100 0.032 0.000 0.777 168 G HN 0.788 nan 8.290 nan 0.000 0.539 169 R N -1.837 118.664 120.500 0.002 0.000 2.633 169 R HA 0.499 4.837 4.340 -0.004 0.000 0.255 169 R C -0.269 175.994 176.300 -0.062 0.000 1.106 169 R CA 0.309 56.394 56.100 -0.025 0.000 0.959 169 R CB 0.717 30.997 30.300 -0.034 0.000 1.259 169 R HN 0.732 nan 8.270 nan 0.000 0.453 170 G N 0.937 109.697 108.800 -0.067 0.000 2.255 170 G HA2 -0.003 3.955 3.960 -0.004 0.000 0.216 170 G HA3 -0.003 3.955 3.960 -0.004 0.000 0.216 170 G C -1.424 173.433 174.900 -0.072 0.000 1.307 170 G CA -0.266 44.770 45.100 -0.106 0.000 1.162 170 G HN 0.621 nan 8.290 nan 0.000 0.494 171 T N 0.202 114.707 114.554 -0.081 0.000 2.956 171 T HA 0.643 4.991 4.350 -0.004 0.000 0.312 171 T C -0.680 174.005 174.700 -0.026 0.000 1.151 171 T CA -0.326 61.743 62.100 -0.051 0.000 1.024 171 T CB 1.601 70.420 68.868 -0.082 0.000 1.140 171 T HN 0.668 nan 8.240 nan 0.000 0.473 172 I N 2.765 123.341 120.570 0.011 0.000 2.389 172 I HA 0.404 4.571 4.170 -0.004 0.000 0.288 172 I C -1.024 175.118 176.117 0.042 0.000 0.999 172 I CA -0.892 60.425 61.300 0.028 0.000 1.129 172 I CB 1.654 39.681 38.000 0.044 0.000 1.288 172 I HN 0.285 nan 8.210 nan 0.000 0.444 173 L N 7.027 128.269 121.223 0.033 0.000 2.257 173 L HA 0.399 4.736 4.340 -0.004 0.000 0.290 173 L C 0.131 177.015 176.870 0.024 0.000 1.044 173 L CA 0.044 54.913 54.840 0.049 0.000 0.810 173 L CB 0.728 42.808 42.059 0.035 0.000 1.193 173 L HN 0.489 nan 8.230 nan 0.000 0.425 174 R N 5.424 125.946 120.500 0.036 0.000 2.272 174 R HA 0.499 4.837 4.340 -0.004 0.000 0.323 174 R C -1.482 174.756 176.300 -0.105 0.000 1.002 174 R CA -0.541 55.520 56.100 -0.065 0.000 0.900 174 R CB 0.445 30.718 30.300 -0.045 0.000 1.151 174 R HN 0.590 nan 8.270 nan 0.000 0.507 175 L N 5.547 126.662 121.223 -0.180 0.000 2.264 175 L HA 0.391 4.729 4.340 -0.004 0.000 0.289 175 L C -0.637 176.075 176.870 -0.263 0.000 1.044 175 L CA -0.647 54.101 54.840 -0.153 0.000 0.807 175 L CB 0.794 42.757 42.059 -0.160 0.000 1.192 175 L HN 0.524 nan 8.230 nan 0.000 0.425 176 F N 4.113 124.046 119.950 -0.028 0.000 2.423 176 F HA 0.315 4.840 4.527 -0.003 0.000 0.356 176 F C 0.508 176.289 175.800 -0.031 0.000 1.170 176 F CA -0.387 57.609 58.000 -0.008 0.000 1.163 176 F CB 0.087 39.099 39.000 0.020 0.000 1.318 176 F HN 0.295 nan 8.300 nan 0.000 0.569 177 L N 3.361 124.613 121.223 0.049 0.000 2.461 177 L HA 0.139 4.477 4.340 -0.004 0.000 0.272 177 L C 0.647 177.541 176.870 0.041 0.000 1.197 177 L CA -0.384 54.457 54.840 0.002 0.000 0.836 177 L CB 0.432 42.486 42.059 -0.009 0.000 1.105 177 L HN 0.471 nan 8.230 nan 0.000 0.477 178 K N 1.402 121.812 120.400 0.017 0.000 2.355 178 K HA -0.021 4.297 4.320 -0.004 0.000 0.270 178 K C 0.547 177.165 176.600 0.030 0.000 1.003 178 K CA -0.471 55.833 56.287 0.029 0.000 0.957 178 K CB 0.565 33.074 32.500 0.015 0.000 0.939 178 K HN 0.463 nan 8.250 nan 0.000 0.482 179 D N 1.895 122.314 120.400 0.031 0.000 2.228 179 D HA -0.188 4.449 4.640 -0.004 0.000 0.203 179 D C 1.089 177.401 176.300 0.019 0.000 0.988 179 D CA 1.396 55.411 54.000 0.026 0.000 0.864 179 D CB -0.025 40.790 40.800 0.024 0.000 0.928 179 D HN 0.624 nan 8.370 nan 0.000 0.469 180 D N -0.316 120.096 120.400 0.021 0.000 2.355 180 D HA -0.097 4.541 4.640 -0.004 0.000 0.218 180 D C 0.900 177.213 176.300 0.022 0.000 1.004 180 D CA 0.345 54.357 54.000 0.020 0.000 0.880 180 D CB -0.116 40.699 40.800 0.024 0.000 0.911 180 D HN 0.119 nan 8.370 nan 0.000 0.528 181 Q N 0.297 120.117 119.800 0.033 0.000 2.186 181 Q HA 0.272 4.610 4.340 -0.004 0.000 0.241 181 Q C 1.663 177.697 176.000 0.056 0.000 0.849 181 Q CA -0.152 55.695 55.803 0.073 0.000 1.053 181 Q CB 0.902 29.713 28.738 0.122 0.000 1.146 181 Q HN 0.369 nan 8.270 nan 0.000 0.475 182 L N 0.780 122.003 121.223 -0.000 0.000 2.551 182 L HA -0.132 4.205 4.340 -0.004 0.000 0.228 182 L C 2.281 179.111 176.870 -0.067 0.000 1.153 182 L CA 0.887 55.722 54.840 -0.008 0.000 0.851 182 L CB -0.360 41.697 42.059 -0.003 0.000 0.959 182 L HN 0.353 nan 8.230 nan 0.000 0.451 183 E N 0.359 120.449 120.200 -0.183 0.000 2.209 183 E HA -0.267 4.080 4.350 -0.004 0.000 0.196 183 E C 1.502 177.899 176.600 -0.338 0.000 0.993 183 E CA 1.461 57.684 56.400 -0.296 0.000 0.819 183 E CB -0.463 28.977 29.700 -0.433 0.000 0.745 183 E HN 0.563 nan 8.360 nan 0.000 0.477 184 Y N 0.862 121.198 120.300 0.059 0.000 2.632 184 Y HA 0.090 4.637 4.550 -0.004 0.000 0.301 184 Y C 1.898 177.840 175.900 0.069 0.000 1.172 184 Y CA 0.183 58.346 58.100 0.104 0.000 1.328 184 Y CB 0.071 38.641 38.460 0.185 0.000 1.016 184 Y HN 0.019 nan 8.280 nan 0.000 0.529 185 L N 0.018 121.300 121.223 0.098 0.000 2.552 185 L HA -0.015 4.323 4.340 -0.004 0.000 0.227 185 L C 0.132 177.024 176.870 0.037 0.000 1.146 185 L CA 0.633 55.509 54.840 0.060 0.000 0.858 185 L CB -0.179 41.898 42.059 0.029 0.000 0.969 185 L HN 0.193 nan 8.230 nan 0.000 0.451 186 E N 0.082 120.296 120.200 0.023 0.000 2.175 186 E HA 0.035 4.383 4.350 -0.004 0.000 0.278 186 E C 0.518 177.131 176.600 0.022 0.000 0.969 186 E CA -0.229 56.176 56.400 0.008 0.000 0.796 186 E CB 1.728 31.416 29.700 -0.020 0.000 1.104 186 E HN 0.065 nan 8.360 nan 0.000 0.395 187 E N 4.023 124.234 120.200 0.017 0.000 2.070 187 E HA -0.320 4.028 4.350 -0.004 0.000 0.197 187 E C 1.645 178.255 176.600 0.017 0.000 1.004 187 E CA 1.560 57.971 56.400 0.018 0.000 0.805 187 E CB 0.193 29.899 29.700 0.010 0.000 0.744 187 E HN 0.395 nan 8.360 nan 0.000 0.451 188 K N 0.092 120.497 120.400 0.008 0.000 2.057 188 K HA -0.198 4.119 4.320 -0.004 0.000 0.206 188 K C 2.394 179.001 176.600 0.013 0.000 1.050 188 K CA 1.234 57.525 56.287 0.005 0.000 0.935 188 K CB -0.066 32.432 32.500 -0.003 0.000 0.715 188 K HN -0.073 nan 8.250 nan 0.000 0.439 189 R N 1.370 121.877 120.500 0.012 0.000 2.073 189 R HA -0.048 4.290 4.340 -0.004 0.000 0.234 189 R C 2.049 178.402 176.300 0.088 0.000 1.134 189 R CA 1.533 57.649 56.100 0.025 0.000 0.952 189 R CB -0.661 29.615 30.300 -0.041 0.000 0.850 189 R HN 0.250 nan 8.270 nan 0.000 0.433 190 I N 0.745 121.375 120.570 0.100 0.000 2.151 190 I HA -0.369 3.798 4.170 -0.004 0.000 0.243 190 I C 2.286 178.438 176.117 0.058 0.000 1.080 190 I CA 1.783 63.146 61.300 0.106 0.000 1.339 190 I CB -0.321 37.733 38.000 0.089 0.000 1.039 190 I HN 0.200 nan 8.210 nan 0.000 0.409 191 K N 0.464 120.885 120.400 0.036 0.000 2.057 191 K HA -0.186 4.131 4.320 -0.004 0.000 0.207 191 K C 2.045 178.650 176.600 0.008 0.000 1.049 191 K CA 1.493 57.789 56.287 0.014 0.000 0.931 191 K CB -0.194 32.310 32.500 0.006 0.000 0.714 191 K HN 0.407 nan 8.250 nan 0.000 0.440 192 E N 0.463 120.673 120.200 0.017 0.000 2.038 192 E HA -0.186 4.162 4.350 -0.004 0.000 0.195 192 E C 2.049 178.660 176.600 0.019 0.000 1.000 192 E CA 1.502 57.908 56.400 0.011 0.000 0.803 192 E CB -0.095 29.620 29.700 0.025 0.000 0.750 192 E HN 0.028 nan 8.360 nan 0.000 0.448 193 V N 1.616 121.571 119.914 0.069 0.000 2.343 193 V HA -0.249 3.868 4.120 -0.004 0.000 0.247 193 V C 2.257 178.387 176.094 0.060 0.000 1.051 193 V CA 1.170 63.535 62.300 0.108 0.000 1.036 193 V CB -0.410 31.496 31.823 0.138 0.000 0.654 193 V HN 0.281 nan 8.190 nan 0.000 0.451 194 I N -0.041 120.538 120.570 0.014 0.000 2.179 194 I HA -0.186 3.981 4.170 -0.004 0.000 0.242 194 I C 2.513 178.609 176.117 -0.035 0.000 1.088 194 I CA 1.628 62.922 61.300 -0.011 0.000 1.357 194 I CB -1.155 36.836 38.000 -0.015 0.000 1.051 194 I HN 0.327 nan 8.210 nan 0.000 0.409 195 K N 0.973 121.343 120.400 -0.050 0.000 2.097 195 K HA -0.196 4.122 4.320 -0.004 0.000 0.206 195 K C 2.257 178.781 176.600 -0.127 0.000 1.049 195 K CA 1.238 57.474 56.287 -0.085 0.000 0.933 195 K CB -0.072 32.387 32.500 -0.069 0.000 0.717 195 K HN 0.198 nan 8.250 nan 0.000 0.442 196 R N -0.823 119.585 120.500 -0.152 0.000 2.075 196 R HA -0.089 4.248 4.340 -0.004 0.000 0.232 196 R C 1.407 177.473 176.300 -0.391 0.000 1.126 196 R CA 1.357 57.265 56.100 -0.321 0.000 0.963 196 R CB 0.097 30.114 30.300 -0.473 0.000 0.858 196 R HN 0.344 nan 8.270 nan 0.000 0.435 197 H N -2.626 116.420 119.070 -0.040 0.000 3.170 197 H HA 0.292 4.846 4.556 -0.004 0.000 0.264 197 H C 0.026 175.334 175.328 -0.033 0.000 1.113 197 H CA 0.044 56.074 56.048 -0.030 0.000 1.194 197 H CB 1.382 31.121 29.762 -0.038 0.000 1.553 197 H HN 0.005 nan 8.280 nan 0.000 0.538 198 S N 0.827 116.550 115.700 0.037 0.000 2.740 198 S HA 0.039 4.507 4.470 -0.004 0.000 0.244 198 S C 1.408 175.973 174.600 -0.058 0.000 1.101 198 S CA -0.281 57.925 58.200 0.010 0.000 1.123 198 S CB 1.251 64.453 63.200 0.002 0.000 1.012 198 S HN 0.423 nan 8.310 nan 0.000 0.491 199 E N 1.177 121.290 120.200 -0.145 0.000 2.106 199 E HA -0.055 4.292 4.350 -0.004 0.000 0.192 199 E C -0.518 175.807 176.600 -0.459 0.000 0.984 199 E CA 1.099 57.272 56.400 -0.378 0.000 0.806 199 E CB 0.127 29.436 29.700 -0.651 0.000 0.750 199 E HN 0.526 nan 8.360 nan 0.000 0.458 200 F N 1.323 121.267 119.950 -0.010 0.000 2.334 200 F HA 0.326 4.852 4.527 -0.001 0.000 0.343 200 F C -0.881 174.906 175.800 -0.023 0.000 1.136 200 F CA -0.869 57.119 58.000 -0.021 0.000 1.237 200 F CB 1.395 40.384 39.000 -0.019 0.000 1.525 200 F HN -0.218 nan 8.300 nan 0.000 0.528 201 V N 1.675 121.638 119.914 0.082 0.000 2.604 201 V HA 0.460 4.577 4.120 -0.004 0.000 0.305 201 V C 0.655 176.722 176.094 -0.045 0.000 1.043 201 V CA -0.542 61.788 62.300 0.049 0.000 0.888 201 V CB 1.811 33.675 31.823 0.069 0.000 0.995 201 V HN 0.652 nan 8.190 nan 0.000 0.429 202 A N 3.859 126.548 122.820 -0.218 0.000 2.208 202 A HA 0.212 4.529 4.320 -0.004 0.000 0.209 202 A C 0.369 177.577 177.584 -0.626 0.000 1.161 202 A CA 0.803 52.560 52.037 -0.466 0.000 0.782 202 A CB -0.155 18.457 19.000 -0.645 0.000 0.816 202 A HN 0.715 nan 8.150 nan 0.000 0.477 203 Y N -0.202 120.116 120.300 0.030 0.000 2.487 203 Y HA 0.494 5.041 4.550 -0.005 0.000 0.337 203 Y C -2.189 173.738 175.900 0.045 0.000 1.076 203 Y CA -3.020 55.101 58.100 0.035 0.000 1.115 203 Y CB 0.833 39.305 38.460 0.019 0.000 1.235 203 Y HN -0.011 nan 8.280 nan 0.000 0.468 204 P HA 0.209 nan 4.420 nan 0.000 0.271 204 P C -0.773 176.627 177.300 0.167 0.000 1.216 204 P CA 0.198 63.389 63.100 0.151 0.000 0.771 204 P CB 0.954 32.737 31.700 0.139 0.000 0.864 205 I N 2.997 123.632 120.570 0.108 0.000 2.355 205 I HA 0.234 4.401 4.170 -0.004 0.000 0.288 205 I C 0.546 176.705 176.117 0.070 0.000 0.999 205 I CA -0.490 60.867 61.300 0.095 0.000 1.163 205 I CB 1.034 39.069 38.000 0.059 0.000 1.316 205 I HN 0.204 nan 8.210 nan 0.000 0.454 206 Q N 5.502 125.350 119.800 0.079 0.000 2.235 206 Q HA 0.659 4.996 4.340 -0.004 0.000 0.256 206 Q C -1.153 174.864 176.000 0.029 0.000 0.951 206 Q CA -0.898 54.926 55.803 0.035 0.000 0.890 206 Q CB 3.011 31.748 28.738 -0.001 0.000 1.279 206 Q HN 0.427 nan 8.270 nan 0.000 0.444 207 L N 1.828 123.058 121.223 0.012 0.000 2.356 207 L HA 0.494 4.831 4.340 -0.004 0.000 0.277 207 L C -1.511 175.359 176.870 0.001 0.000 0.996 207 L CA -0.701 54.147 54.840 0.013 0.000 0.822 207 L CB 2.028 44.095 42.059 0.014 0.000 1.256 207 L HN 0.431 nan 8.230 nan 0.000 0.413 208 V N 5.956 125.871 119.914 0.002 0.000 2.350 208 V HA 0.555 4.673 4.120 -0.004 0.000 0.276 208 V C -0.344 175.750 176.094 -0.001 0.000 1.028 208 V CA -0.504 61.792 62.300 -0.006 0.000 0.860 208 V CB 1.417 33.234 31.823 -0.009 0.000 0.990 208 V HN 0.556 nan 8.190 nan 0.000 0.453 209 V N 3.799 123.711 119.914 -0.004 0.000 2.540 209 V HA 0.487 4.604 4.120 -0.004 0.000 0.302 209 V C 0.106 176.198 176.094 -0.004 0.000 1.035 209 V CA -0.463 61.836 62.300 -0.002 0.000 0.873 209 V CB 2.372 34.194 31.823 -0.001 0.000 0.992 209 V HN 0.860 nan 8.190 nan 0.000 0.428 210 T N 5.622 120.175 114.554 -0.002 0.000 2.758 210 T HA 0.495 4.842 4.350 -0.004 0.000 0.285 210 T C -0.318 174.380 174.700 -0.002 0.000 0.981 210 T CA -0.650 61.448 62.100 -0.003 0.000 0.965 210 T CB 0.601 69.468 68.868 -0.001 0.000 0.927 210 T HN 0.819 nan 8.240 nan 0.000 0.448 211 K N 2.155 122.553 120.400 -0.003 0.000 2.375 211 K HA 0.542 4.859 4.320 -0.004 0.000 0.249 211 K C -0.821 175.777 176.600 -0.002 0.000 0.942 211 K CA -0.974 55.311 56.287 -0.003 0.000 0.806 211 K CB 2.373 34.871 32.500 -0.003 0.000 1.227 211 K HN 0.417 nan 8.250 nan 0.000 0.430 212 E N 1.633 121.832 120.200 -0.002 0.000 2.360 212 E HA 0.090 4.438 4.350 -0.004 0.000 0.269 212 E C -0.772 175.827 176.600 -0.002 0.000 1.022 212 E CA -0.592 55.807 56.400 -0.001 0.000 0.887 212 E CB 1.212 30.911 29.700 -0.001 0.000 0.990 212 E HN 0.341 nan 8.360 nan 0.000 0.426 213 V N 4.478 124.391 119.914 -0.002 0.000 2.455 213 V HA 0.083 4.200 4.120 -0.004 0.000 0.273 213 V C 0.281 176.374 176.094 -0.002 0.000 1.045 213 V CA 0.118 62.416 62.300 -0.002 0.000 0.976 213 V CB 1.102 32.923 31.823 -0.003 0.000 0.993 213 V HN 0.721 nan 8.190 nan 0.000 0.475 214 E N 0.000 120.199 120.200 -0.002 0.000 2.725 214 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 214 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 214 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440