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 3ijy_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVMLVESGGG LVQPGNSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IAKGYTTEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcARDISPSF DATA SEQUENCE AYWGQGTLVT VSAATTTAPS VYPLVPGXXX XXXSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKTELIKRI EPR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.558 176.600 -0.070 0.000 1.382 1 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 1 E CB 0.000 29.702 29.700 0.003 0.000 0.812 2 V N 5.130 124.917 119.914 -0.212 0.000 2.521 2 V HA 0.257 4.378 4.120 0.002 0.000 0.286 2 V C 0.475 176.463 176.094 -0.176 0.000 1.034 2 V CA 0.357 62.448 62.300 -0.348 0.000 1.045 2 V CB 0.774 31.878 31.823 -1.197 0.000 0.974 2 V HN 0.650 nan 8.190 nan 0.000 0.480 3 M N 6.154 125.725 119.600 -0.048 0.000 2.259 3 M HA 0.537 5.018 4.480 0.002 0.000 0.304 3 M C -1.401 174.914 176.300 0.024 0.000 1.019 3 M CA -0.588 54.711 55.300 -0.002 0.000 0.922 3 M CB 1.785 34.383 32.600 -0.003 0.000 1.600 3 M HN 0.376 nan 8.290 nan 0.000 0.433 4 L N 3.874 125.117 121.223 0.034 0.000 2.376 4 L HA 0.656 4.997 4.340 0.002 0.000 0.275 4 L C -0.672 176.220 176.870 0.036 0.000 0.987 4 L CA -0.455 54.401 54.840 0.027 0.000 0.828 4 L CB 2.061 44.137 42.059 0.027 0.000 1.249 4 L HN 0.412 nan 8.230 nan 0.000 0.409 5 V N 2.448 122.367 119.914 0.008 0.000 2.409 5 V HA 0.419 4.540 4.120 0.002 0.000 0.290 5 V C -0.321 175.793 176.094 0.032 0.000 1.017 5 V CA -0.868 61.447 62.300 0.024 0.000 0.841 5 V CB 1.507 33.333 31.823 0.004 0.000 1.003 5 V HN 0.625 nan 8.190 nan 0.000 0.426 6 E N 2.329 122.574 120.200 0.076 0.000 2.354 6 E HA 0.641 4.992 4.350 0.002 0.000 0.269 6 E C -0.214 176.434 176.600 0.080 0.000 1.036 6 E CA 0.094 56.570 56.400 0.125 0.000 0.876 6 E CB 1.104 30.920 29.700 0.193 0.000 1.009 6 E HN 0.726 nan 8.360 nan 0.000 0.416 7 S N 0.589 116.336 115.700 0.079 0.000 2.595 7 S HA 0.726 5.197 4.470 0.002 0.000 0.281 7 S C 0.544 175.154 174.600 0.015 0.000 1.117 7 S CA -0.499 57.720 58.200 0.032 0.000 0.873 7 S CB 1.941 65.151 63.200 0.018 0.000 1.108 7 S HN 0.784 nan 8.310 nan 0.000 0.477 8 G N 0.332 109.122 108.800 -0.015 0.000 2.179 8 G HA2 -0.101 3.860 3.960 0.002 0.000 0.220 8 G HA3 -0.101 3.860 3.960 0.002 0.000 0.220 8 G C 0.442 175.297 174.900 -0.075 0.000 0.990 8 G CA -0.197 44.876 45.100 -0.044 0.000 0.646 8 G HN 1.152 nan 8.290 nan 0.000 0.517 9 G N -0.525 108.236 108.800 -0.065 0.000 2.684 9 G HA2 0.733 4.694 3.960 0.002 0.000 0.255 9 G HA3 0.733 4.694 3.960 0.002 0.000 0.255 9 G C 0.794 175.645 174.900 -0.081 0.000 1.219 9 G CA 1.237 46.289 45.100 -0.080 0.000 0.901 9 G HN 1.835 nan 8.290 nan 0.000 0.548 10 G N -1.321 107.429 108.800 -0.083 0.000 2.334 10 G HA2 0.402 4.363 3.960 0.002 0.000 0.249 10 G HA3 0.402 4.363 3.960 0.002 0.000 0.249 10 G C -1.439 173.420 174.900 -0.069 0.000 1.327 10 G CA -0.181 44.870 45.100 -0.083 0.000 0.979 10 G HN 1.358 nan 8.290 nan 0.000 0.471 11 L N 0.408 121.602 121.223 -0.048 0.000 2.325 11 L HA 0.888 5.229 4.340 0.002 0.000 0.279 11 L C -0.175 176.694 176.870 -0.002 0.000 1.054 11 L CA -0.770 54.064 54.840 -0.010 0.000 0.804 11 L CB 1.615 43.696 42.059 0.037 0.000 1.200 11 L HN 1.401 nan 8.230 nan 0.000 0.436 12 V N 4.899 124.819 119.914 0.011 0.000 2.752 12 V HA 0.406 4.527 4.120 0.002 0.000 0.302 12 V C -1.037 175.069 176.094 0.019 0.000 1.133 12 V CA -0.679 61.620 62.300 -0.002 0.000 0.919 12 V CB 2.058 33.857 31.823 -0.041 0.000 1.026 12 V HN 0.849 nan 8.190 nan 0.000 0.429 13 Q N 6.277 126.088 119.800 0.018 0.000 2.330 13 Q HA 0.258 4.599 4.340 0.002 0.000 0.279 13 Q C -2.418 173.591 176.000 0.015 0.000 1.024 13 Q CA -1.506 54.310 55.803 0.023 0.000 0.900 13 Q CB 0.251 28.998 28.738 0.015 0.000 1.221 13 Q HN 0.548 nan 8.270 nan 0.000 0.396 14 P HA -0.018 nan 4.420 nan 0.000 0.265 14 P C 0.746 178.052 177.300 0.010 0.000 1.187 14 P CA 1.108 64.221 63.100 0.022 0.000 0.766 14 P CB 0.402 32.117 31.700 0.026 0.000 0.820 15 G N 1.176 109.982 108.800 0.009 0.000 2.217 15 G HA2 -0.225 3.736 3.960 0.002 0.000 0.246 15 G HA3 -0.225 3.736 3.960 0.002 0.000 0.246 15 G C 0.492 175.385 174.900 -0.011 0.000 0.990 15 G CA -0.229 44.872 45.100 0.002 0.000 0.627 15 G HN 0.527 nan 8.290 nan 0.000 0.522 16 N N 0.402 119.091 118.700 -0.018 0.000 2.413 16 N HA 0.674 5.415 4.740 0.002 0.000 0.266 16 N C 0.041 175.515 175.510 -0.061 0.000 1.238 16 N CA 0.150 53.179 53.050 -0.036 0.000 0.972 16 N CB 1.038 39.505 38.487 -0.034 0.000 1.210 16 N HN 0.198 nan 8.380 nan 0.000 0.547 17 S N -0.024 115.628 115.700 -0.080 0.000 2.549 17 S HA 0.697 5.168 4.470 0.002 0.000 0.297 17 S C -0.978 173.535 174.600 -0.146 0.000 1.115 17 S CA -0.516 57.611 58.200 -0.122 0.000 1.059 17 S CB 1.171 64.302 63.200 -0.115 0.000 1.046 17 S HN 0.382 nan 8.310 nan 0.000 0.506 18 L N 2.302 123.398 121.223 -0.211 0.000 2.445 18 L HA 0.618 4.959 4.340 0.002 0.000 0.262 18 L C -0.910 175.794 176.870 -0.277 0.000 0.974 18 L CA -0.393 54.314 54.840 -0.222 0.000 0.822 18 L CB 1.908 43.824 42.059 -0.239 0.000 1.339 18 L HN 0.678 nan 8.230 nan 0.000 0.409 19 R N 4.635 125.005 120.500 -0.215 0.000 2.439 19 R HA 0.680 5.021 4.340 0.002 0.000 0.310 19 R C -1.676 174.532 176.300 -0.153 0.000 0.955 19 R CA -0.623 55.355 56.100 -0.203 0.000 0.853 19 R CB 1.012 31.230 30.300 -0.137 0.000 1.171 19 R HN 0.745 nan 8.270 nan 0.000 0.449 20 L N 3.365 124.453 121.223 -0.226 0.000 2.312 20 L HA 0.414 4.755 4.340 0.002 0.000 0.281 20 L C 0.297 177.213 176.870 0.076 0.000 1.070 20 L CA -0.623 54.130 54.840 -0.145 0.000 0.805 20 L CB 1.737 43.579 42.059 -0.362 0.000 1.174 20 L HN 0.723 nan 8.230 nan 0.000 0.434 21 S N 1.066 116.845 115.700 0.132 0.000 2.593 21 S HA 0.561 5.032 4.470 0.002 0.000 0.297 21 S C -0.668 174.003 174.600 0.119 0.000 1.112 21 S CA -0.796 57.450 58.200 0.076 0.000 1.043 21 S CB 1.953 65.170 63.200 0.028 0.000 1.054 21 S HN 0.714 nan 8.310 nan 0.000 0.516 22 c N 2.772 121.356 118.600 -0.027 0.000 2.547 22 c HA 0.765 5.336 4.570 0.002 0.000 0.327 22 c C 0.297 174.282 174.090 -0.176 0.000 1.076 22 c CA -0.269 56.028 56.329 -0.053 0.000 1.390 22 c CB -0.781 41.655 42.510 -0.124 0.000 1.918 22 c HN 1.163 nan 8.230 nan 0.000 0.438 23 A N 4.938 127.671 122.820 -0.145 0.000 2.409 23 A HA 0.662 4.982 4.320 0.002 0.000 0.267 23 A C 0.574 178.055 177.584 -0.172 0.000 1.127 23 A CA 0.338 52.263 52.037 -0.188 0.000 0.795 23 A CB 0.280 19.202 19.000 -0.130 0.000 1.061 23 A HN 1.225 nan 8.150 nan 0.000 0.502 24 T N -0.031 114.360 114.554 -0.271 0.000 2.912 24 T HA 0.824 5.175 4.350 0.002 0.000 0.288 24 T C -0.183 174.363 174.700 -0.256 0.000 1.030 24 T CA 0.001 61.981 62.100 -0.200 0.000 1.020 24 T CB 1.500 70.235 68.868 -0.221 0.000 1.056 24 T HN 1.668 nan 8.240 nan 0.000 0.480 25 S N -0.356 115.270 115.700 -0.124 0.000 2.588 25 S HA 0.715 5.186 4.470 0.002 0.000 0.269 25 S C 0.589 175.191 174.600 0.003 0.000 1.157 25 S CA -0.248 57.863 58.200 -0.147 0.000 0.824 25 S CB 0.984 64.128 63.200 -0.094 0.000 1.126 25 S HN 2.452 nan 8.310 nan 0.000 0.464 26 G N 0.364 109.150 108.800 -0.023 0.000 2.137 26 G HA2 0.068 4.029 3.960 0.002 0.000 0.237 26 G HA3 0.068 4.029 3.960 0.002 0.000 0.237 26 G C -0.241 174.797 174.900 0.231 0.000 1.002 26 G CA 0.572 45.715 45.100 0.071 0.000 0.702 26 G HN 2.139 nan 8.290 nan 0.000 0.515 27 F N -3.536 116.376 119.950 -0.063 0.000 2.793 27 F HA 0.601 5.129 4.527 0.002 0.000 0.316 27 F C -0.239 175.620 175.800 0.098 0.000 1.147 27 F CA -1.003 56.995 58.000 -0.003 0.000 0.930 27 F CB 0.220 39.156 39.000 -0.106 0.000 1.277 27 F HN 0.072 nan 8.300 nan 0.000 0.443 28 T N 3.955 118.650 114.554 0.235 0.000 2.825 28 T HA 0.057 4.408 4.350 0.002 0.000 0.270 28 T C 0.871 175.728 174.700 0.262 0.000 0.919 28 T CA 0.142 62.344 62.100 0.171 0.000 1.159 28 T CB -0.485 68.499 68.868 0.192 0.000 0.889 28 T HN 0.565 nan 8.240 nan 0.000 0.565 29 F N 4.075 123.908 119.950 -0.196 0.000 2.063 29 F HA -0.244 4.283 4.527 0.001 0.000 0.298 29 F C 2.675 178.578 175.800 0.171 0.000 1.109 29 F CA 2.364 60.285 58.000 -0.132 0.000 1.212 29 F CB -0.987 37.873 39.000 -0.233 0.000 0.973 29 F HN 0.596 nan 8.300 nan 0.000 0.480 30 T N -2.849 111.761 114.554 0.094 0.000 3.025 30 T HA -0.139 4.212 4.350 0.002 0.000 0.270 30 T C 1.403 176.134 174.700 0.052 0.000 1.126 30 T CA 1.369 63.507 62.100 0.062 0.000 1.105 30 T CB -0.528 68.438 68.868 0.163 0.000 0.884 30 T HN 0.234 nan 8.240 nan 0.000 0.522 31 D N -0.148 120.297 120.400 0.075 0.000 2.347 31 D HA 0.135 4.776 4.640 0.002 0.000 0.213 31 D C -0.405 175.792 176.300 -0.172 0.000 0.985 31 D CA 0.429 54.388 54.000 -0.069 0.000 0.879 31 D CB 0.018 40.733 40.800 -0.141 0.000 0.919 31 D HN 0.511 nan 8.370 nan 0.000 0.526 32 Y N -0.221 120.117 120.300 0.062 0.000 2.377 32 Y HA 0.239 4.790 4.550 0.002 0.000 0.339 32 Y C 0.170 176.121 175.900 0.084 0.000 1.011 32 Y CA -1.228 56.923 58.100 0.085 0.000 1.093 32 Y CB 0.815 39.352 38.460 0.129 0.000 1.201 32 Y HN -0.202 nan 8.280 nan 0.000 0.455 33 Y N 2.760 123.039 120.300 -0.035 0.000 2.550 33 Y HA 0.173 4.724 4.550 0.001 0.000 0.343 33 Y C 0.140 175.971 175.900 -0.114 0.000 1.245 33 Y CA -0.655 57.352 58.100 -0.157 0.000 1.462 33 Y CB 0.372 38.626 38.460 -0.345 0.000 1.340 33 Y HN 0.325 nan 8.280 nan 0.000 0.604 34 M N 1.748 121.361 119.600 0.020 0.000 2.263 34 M HA 0.316 4.797 4.480 0.002 0.000 0.295 34 M C -0.724 175.563 176.300 -0.023 0.000 1.028 34 M CA -0.704 54.562 55.300 -0.057 0.000 0.921 34 M CB 1.845 34.427 32.600 -0.030 0.000 1.601 34 M HN 0.457 nan 8.290 nan 0.000 0.440 35 S N 1.709 117.280 115.700 -0.215 0.000 2.503 35 S HA 0.675 5.145 4.470 0.002 0.000 0.301 35 S C -1.538 172.927 174.600 -0.226 0.000 1.087 35 S CA -0.557 57.613 58.200 -0.051 0.000 1.042 35 S CB 1.327 64.497 63.200 -0.051 0.000 1.043 35 S HN 0.593 nan 8.310 nan 0.000 0.489 36 W N 1.939 123.244 121.300 0.009 0.000 2.429 36 W HA 0.639 5.300 4.660 0.001 0.000 0.314 36 W C -0.659 175.900 176.519 0.065 0.000 1.062 36 W CA -0.449 56.928 57.345 0.053 0.000 1.211 36 W CB 1.129 30.650 29.460 0.103 0.000 1.305 36 W HN 0.286 nan 8.180 nan 0.000 0.476 37 V N 4.143 124.314 119.914 0.428 0.000 2.864 37 V HA 0.663 4.784 4.120 0.002 0.000 0.314 37 V C -0.184 176.132 176.094 0.370 0.000 1.073 37 V CA -1.314 61.240 62.300 0.422 0.000 0.956 37 V CB 2.035 34.193 31.823 0.559 0.000 1.023 37 V HN 0.596 nan 8.190 nan 0.000 0.435 38 R N 2.208 122.812 120.500 0.173 0.000 2.867 38 R HA 0.807 5.148 4.340 0.002 0.000 0.268 38 R C -1.214 175.101 176.300 0.025 0.000 1.014 38 R CA -0.927 55.094 56.100 -0.132 0.000 0.946 38 R CB 2.192 32.036 30.300 -0.761 0.000 1.208 38 R HN 0.629 nan 8.270 nan 0.000 0.477 39 Q N 1.728 121.515 119.800 -0.021 0.000 2.961 39 Q HA 0.331 4.672 4.340 0.002 0.000 0.223 39 Q C -2.629 173.387 176.000 0.028 0.000 0.859 39 Q CA -1.952 53.894 55.803 0.071 0.000 0.771 39 Q CB 2.165 31.026 28.738 0.203 0.000 1.389 39 Q HN 0.466 nan 8.270 nan 0.000 0.460 40 P HA 0.026 nan 4.420 nan 0.000 0.266 40 P C -2.548 174.783 177.300 0.052 0.000 1.193 40 P CA -0.675 62.446 63.100 0.035 0.000 0.770 40 P CB -0.021 31.703 31.700 0.041 0.000 0.836 41 P HA 0.024 nan 4.420 nan 0.000 0.256 41 P C 0.987 178.324 177.300 0.062 0.000 1.189 41 P CA 1.485 64.621 63.100 0.060 0.000 0.808 41 P CB -0.373 31.367 31.700 0.066 0.000 0.793 42 G N 2.052 110.886 108.800 0.058 0.000 2.195 42 G HA2 -0.203 3.758 3.960 0.002 0.000 0.246 42 G HA3 -0.203 3.758 3.960 0.002 0.000 0.246 42 G C 0.419 175.347 174.900 0.047 0.000 0.984 42 G CA -0.162 44.969 45.100 0.051 0.000 0.633 42 G HN 0.434 nan 8.290 nan 0.000 0.525 43 K N 0.397 120.827 120.400 0.050 0.000 2.526 43 K HA 0.872 5.193 4.320 0.002 0.000 0.256 43 K C 0.789 177.420 176.600 0.051 0.000 1.035 43 K CA 0.127 56.442 56.287 0.047 0.000 1.011 43 K CB 0.504 33.033 32.500 0.048 0.000 1.343 43 K HN 0.644 nan 8.250 nan 0.000 0.510 44 A N 0.403 123.254 122.820 0.053 0.000 2.242 44 A HA 0.539 4.860 4.320 0.002 0.000 0.304 44 A C -0.119 177.517 177.584 0.086 0.000 1.100 44 A CA -0.624 51.448 52.037 0.059 0.000 0.860 44 A CB 0.066 19.098 19.000 0.052 0.000 1.168 44 A HN 0.494 nan 8.150 nan 0.000 0.503 45 L N 0.682 121.967 121.223 0.103 0.000 2.416 45 L HA 0.340 4.681 4.340 0.002 0.000 0.272 45 L C 0.554 177.536 176.870 0.186 0.000 1.161 45 L CA 0.233 55.174 54.840 0.167 0.000 0.845 45 L CB 0.522 42.695 42.059 0.189 0.000 1.119 45 L HN 0.826 nan 8.230 nan 0.000 0.464 46 E N 2.469 122.799 120.200 0.216 0.000 2.256 46 E HA 0.152 4.503 4.350 0.002 0.000 0.268 46 E C -1.705 175.086 176.600 0.319 0.000 0.877 46 E CA -0.821 55.715 56.400 0.226 0.000 0.757 46 E CB 1.431 31.212 29.700 0.134 0.000 1.183 46 E HN 0.488 nan 8.360 nan 0.000 0.418 47 W N 6.747 128.160 121.300 0.189 0.000 2.311 47 W HA 0.245 4.905 4.660 0.001 0.000 0.310 47 W C -0.358 176.282 176.519 0.202 0.000 1.274 47 W CA -0.242 57.244 57.345 0.235 0.000 1.215 47 W CB 0.622 30.226 29.460 0.241 0.000 1.227 47 W HN 0.657 nan 8.180 nan 0.000 0.523 48 L N 5.644 126.604 121.223 -0.438 0.000 2.408 48 L HA 0.477 4.818 4.340 0.002 0.000 0.215 48 L C 1.211 177.606 176.870 -0.793 0.000 1.081 48 L CA 0.610 55.225 54.840 -0.375 0.000 0.840 48 L CB -0.554 41.513 42.059 0.013 0.000 1.002 48 L HN 0.681 nan 8.230 nan 0.000 0.468 49 G N 0.008 107.865 108.800 -1.572 0.000 2.337 49 G HA2 0.295 4.256 3.960 0.002 0.000 0.298 49 G HA3 0.295 4.256 3.960 0.002 0.000 0.298 49 G C -1.845 172.832 174.900 -0.372 0.000 1.335 49 G CA -0.413 43.884 45.100 -1.340 0.000 0.875 49 G HN -0.073 nan 8.290 nan 0.000 0.579 50 F N -1.197 118.792 119.950 0.065 0.000 2.715 50 F HA 0.931 5.459 4.527 0.001 0.000 0.318 50 F C -0.909 174.916 175.800 0.042 0.000 1.141 50 F CA -2.133 55.983 58.000 0.193 0.000 0.950 50 F CB 1.112 40.364 39.000 0.420 0.000 1.374 50 F HN 0.803 nan 8.300 nan 0.000 0.477 51 I N 0.146 121.004 120.570 0.480 0.000 3.322 51 I HA 0.567 4.738 4.170 0.002 0.000 0.313 51 I C 1.208 177.251 176.117 -0.124 0.000 1.129 51 I CA -0.512 60.918 61.300 0.216 0.000 0.963 51 I CB 2.085 40.180 38.000 0.158 0.000 1.273 51 I HN 1.131 nan 8.210 nan 0.000 0.473 52 A N 2.292 124.943 122.820 -0.281 0.000 3.915 52 A HA -0.335 3.986 4.320 0.002 0.000 0.252 52 A C 1.504 178.987 177.584 -0.168 0.000 2.081 52 A CA 2.493 54.424 52.037 -0.176 0.000 1.025 52 A CB -1.248 17.690 19.000 -0.104 0.000 0.963 52 A HN 0.701 nan 8.150 nan 0.000 0.510 53 K N -1.791 118.486 120.400 -0.205 0.000 2.404 53 K HA 0.301 4.622 4.320 0.002 0.000 0.194 53 K C 1.380 177.864 176.600 -0.193 0.000 1.023 53 K CA 1.016 57.210 56.287 -0.156 0.000 1.094 53 K CB -0.142 32.277 32.500 -0.134 0.000 0.841 53 K HN 1.561 nan 8.250 nan 0.000 0.523 54 G N 1.096 109.703 108.800 -0.322 0.000 2.141 54 G HA2 -0.294 3.667 3.960 0.002 0.000 0.231 54 G HA3 -0.294 3.667 3.960 0.002 0.000 0.231 54 G C -0.221 174.591 174.900 -0.148 0.000 0.984 54 G CA -0.087 44.861 45.100 -0.254 0.000 0.660 54 G HN 0.172 nan 8.290 nan 0.000 0.525 55 Y N -0.791 119.454 120.300 -0.091 0.000 3.689 55 Y HA -0.271 4.280 4.550 0.001 0.000 0.221 55 Y C 1.641 177.510 175.900 -0.052 0.000 1.247 55 Y CA 1.337 59.383 58.100 -0.090 0.000 1.671 55 Y CB -2.840 35.593 38.460 -0.044 0.000 1.521 55 Y HN 1.062 nan 8.280 nan 0.000 0.632 56 T N -1.998 112.582 114.554 0.043 0.000 2.813 56 T HA 0.574 4.925 4.350 0.002 0.000 0.297 56 T C 0.670 175.411 174.700 0.068 0.000 1.036 56 T CA -0.133 62.000 62.100 0.054 0.000 1.044 56 T CB 2.233 71.122 68.868 0.036 0.000 0.993 56 T HN 0.499 nan 8.240 nan 0.000 0.535 57 T N -0.848 113.722 114.554 0.026 0.000 2.912 57 T HA 0.712 5.063 4.350 0.002 0.000 0.288 57 T C -1.125 173.393 174.700 -0.303 0.000 1.030 57 T CA -0.974 61.057 62.100 -0.114 0.000 1.020 57 T CB 1.861 70.633 68.868 -0.159 0.000 1.056 57 T HN 0.657 nan 8.240 nan 0.000 0.480 58 E N 0.889 120.716 120.200 -0.623 0.000 2.383 58 E HA 0.506 4.857 4.350 0.002 0.000 0.275 58 E C -1.611 174.456 176.600 -0.889 0.000 0.918 58 E CA -0.550 55.470 56.400 -0.633 0.000 0.764 58 E CB 2.306 31.685 29.700 -0.535 0.000 1.252 58 E HN 0.764 nan 8.360 nan 0.000 0.449 59 Y N -0.647 119.595 120.300 -0.097 0.000 2.581 59 Y HA 0.313 4.864 4.550 0.001 0.000 0.345 59 Y C 0.495 176.347 175.900 -0.080 0.000 1.036 59 Y CA -1.003 56.990 58.100 -0.178 0.000 1.042 59 Y CB 1.690 40.088 38.460 -0.103 0.000 1.289 59 Y HN 0.412 nan 8.280 nan 0.000 0.471 60 S N 0.304 116.011 115.700 0.012 0.000 2.584 60 S HA 0.518 4.989 4.470 0.002 0.000 0.273 60 S C 1.131 175.767 174.600 0.061 0.000 1.311 60 S CA -0.191 58.075 58.200 0.109 0.000 1.034 60 S CB 1.488 64.737 63.200 0.080 0.000 0.939 60 S HN 0.967 nan 8.310 nan 0.000 0.513 61 A N 2.626 125.490 122.820 0.074 0.000 1.927 61 A HA -0.131 4.190 4.320 0.002 0.000 0.220 61 A C 2.375 179.944 177.584 -0.025 0.000 1.185 61 A CA 2.263 54.318 52.037 0.031 0.000 0.639 61 A CB -1.744 17.280 19.000 0.039 0.000 0.820 61 A HN 1.558 nan 8.150 nan 0.000 0.451 62 S N -0.848 114.828 115.700 -0.040 0.000 2.595 62 S HA 0.045 4.516 4.470 0.002 0.000 0.235 62 S C 1.103 175.567 174.600 -0.227 0.000 0.974 62 S CA 1.269 59.409 58.200 -0.100 0.000 0.942 62 S CB -0.472 62.684 63.200 -0.075 0.000 0.766 62 S HN 1.294 nan 8.310 nan 0.000 0.536 63 V N -4.671 115.094 119.914 -0.248 0.000 3.392 63 V HA 0.418 4.539 4.120 0.002 0.000 0.285 63 V C 0.199 176.125 176.094 -0.280 0.000 1.582 63 V CA -0.734 61.302 62.300 -0.440 0.000 1.034 63 V CB -0.611 30.821 31.823 -0.652 0.000 0.846 63 V HN 0.132 nan 8.190 nan 0.000 0.431 64 K N 2.182 122.494 120.400 -0.148 0.000 2.504 64 K HA 0.301 4.622 4.320 0.002 0.000 0.278 64 K C 1.305 177.832 176.600 -0.121 0.000 1.025 64 K CA 1.366 57.592 56.287 -0.103 0.000 1.093 64 K CB 0.137 32.640 32.500 0.006 0.000 0.873 64 K HN 0.982 nan 8.250 nan 0.000 0.483 65 G N 2.655 111.361 108.800 -0.157 0.000 2.160 65 G HA2 -0.307 3.654 3.960 0.002 0.000 0.251 65 G HA3 -0.307 3.654 3.960 0.002 0.000 0.251 65 G C 0.591 175.442 174.900 -0.081 0.000 1.008 65 G CA 0.777 45.818 45.100 -0.100 0.000 0.724 65 G HN 0.743 nan 8.290 nan 0.000 0.514 66 R N -2.192 118.256 120.500 -0.086 0.000 2.725 66 R HA 0.401 4.742 4.340 0.002 0.000 0.207 66 R C -0.315 176.140 176.300 0.259 0.000 0.924 66 R CA -0.079 56.049 56.100 0.047 0.000 1.098 66 R CB 0.515 30.828 30.300 0.021 0.000 1.602 66 R HN 0.156 nan 8.270 nan 0.000 0.615 67 F N 0.539 120.311 119.950 -0.298 0.000 2.469 67 F HA 0.524 5.052 4.527 0.001 0.000 0.332 67 F C -0.071 175.436 175.800 -0.488 0.000 1.103 67 F CA -0.691 57.115 58.000 -0.324 0.000 0.979 67 F CB 2.229 41.072 39.000 -0.263 0.000 1.137 67 F HN -0.269 nan 8.300 nan 0.000 0.463 68 T N 4.618 119.059 114.554 -0.188 0.000 2.876 68 T HA 0.699 5.050 4.350 0.002 0.000 0.289 68 T C -0.460 174.274 174.700 0.057 0.000 1.014 68 T CA -0.464 61.573 62.100 -0.105 0.000 0.986 68 T CB 1.414 70.240 68.868 -0.069 0.000 1.021 68 T HN 0.268 nan 8.240 nan 0.000 0.458 69 I N 2.722 123.467 120.570 0.293 0.000 2.474 69 I HA 0.608 4.778 4.170 0.002 0.000 0.294 69 I C 0.249 176.521 176.117 0.259 0.000 1.005 69 I CA -0.604 60.875 61.300 0.299 0.000 1.113 69 I CB 1.988 40.239 38.000 0.418 0.000 1.289 69 I HN 0.709 nan 8.210 nan 0.000 0.436 70 S N 5.682 121.549 115.700 0.279 0.000 2.685 70 S HA 0.851 5.321 4.470 0.002 0.000 0.282 70 S C -0.913 173.895 174.600 0.346 0.000 1.159 70 S CA -1.020 57.324 58.200 0.240 0.000 0.833 70 S CB 2.628 65.913 63.200 0.142 0.000 1.151 70 S HN 0.796 nan 8.310 nan 0.000 0.485 71 R N 0.075 120.734 120.500 0.265 0.000 2.566 71 R HA 0.530 4.871 4.340 0.002 0.000 0.271 71 R C -2.294 174.140 176.300 0.224 0.000 1.071 71 R CA -0.618 55.655 56.100 0.289 0.000 0.915 71 R CB 1.423 31.831 30.300 0.181 0.000 1.228 71 R HN 0.591 nan 8.270 nan 0.000 0.449 72 D N 2.118 122.686 120.400 0.281 0.000 2.412 72 D HA 0.184 4.825 4.640 0.002 0.000 0.224 72 D C -0.329 176.044 176.300 0.122 0.000 1.093 72 D CA -0.372 53.734 54.000 0.175 0.000 0.850 72 D CB 1.032 41.963 40.800 0.219 0.000 1.046 72 D HN 0.712 nan 8.370 nan 0.000 0.507 73 N N 0.821 119.578 118.700 0.096 0.000 2.494 73 N HA -0.104 4.637 4.740 0.002 0.000 0.182 73 N C 1.270 176.831 175.510 0.085 0.000 1.076 73 N CA 0.304 53.444 53.050 0.150 0.000 0.908 73 N CB 0.354 38.873 38.487 0.053 0.000 0.967 73 N HN 0.295 nan 8.380 nan 0.000 0.449 74 S N -0.929 114.791 115.700 0.033 0.000 2.556 74 S HA 0.172 4.643 4.470 0.002 0.000 0.216 74 S C 1.237 175.818 174.600 -0.032 0.000 0.970 74 S CA -0.129 58.075 58.200 0.006 0.000 0.912 74 S CB 0.514 63.721 63.200 0.011 0.000 0.790 74 S HN 0.203 nan 8.310 nan 0.000 0.504 75 Q N 0.204 119.964 119.800 -0.067 0.000 2.179 75 Q HA 0.304 4.645 4.340 0.002 0.000 0.244 75 Q C -0.638 175.202 176.000 -0.268 0.000 0.808 75 Q CA 0.041 55.771 55.803 -0.122 0.000 0.955 75 Q CB 0.912 29.607 28.738 -0.073 0.000 1.141 75 Q HN 0.477 nan 8.270 nan 0.000 0.485 76 S N 0.843 116.308 115.700 -0.391 0.000 3.791 76 S HA -0.151 4.320 4.470 0.002 0.000 0.393 76 S C -0.381 173.582 174.600 -1.062 0.000 0.936 76 S CA 0.482 58.088 58.200 -0.989 0.000 1.234 76 S CB -1.331 61.409 63.200 -0.767 0.000 0.891 76 S HN 0.346 nan 8.310 nan 0.000 0.519 77 I N 1.010 121.132 120.570 -0.747 0.000 2.545 77 I HA 0.555 4.726 4.170 0.002 0.000 0.292 77 I C -0.229 175.658 176.117 -0.385 0.000 1.040 77 I CA -0.948 60.011 61.300 -0.568 0.000 1.068 77 I CB 1.717 39.403 38.000 -0.524 0.000 1.251 77 I HN 0.218 nan 8.210 nan 0.000 0.424 78 L N 6.914 127.972 121.223 -0.276 0.000 2.322 78 L HA 0.551 4.892 4.340 0.002 0.000 0.279 78 L C -1.451 175.387 176.870 -0.053 0.000 1.036 78 L CA 0.006 54.855 54.840 0.014 0.000 0.807 78 L CB 0.924 43.032 42.059 0.082 0.000 1.226 78 L HN 0.304 nan 8.230 nan 0.000 0.433 79 Y N 4.195 124.737 120.300 0.402 0.000 2.562 79 Y HA 0.704 5.254 4.550 0.001 0.000 0.343 79 Y C -0.869 175.134 175.900 0.171 0.000 1.025 79 Y CA -0.831 57.432 58.100 0.271 0.000 1.082 79 Y CB 1.946 40.465 38.460 0.098 0.000 1.264 79 Y HN 0.500 nan 8.280 nan 0.000 0.478 80 L N 2.583 123.760 121.223 -0.077 0.000 2.471 80 L HA 0.454 4.795 4.340 0.002 0.000 0.263 80 L C -0.995 175.618 176.870 -0.429 0.000 0.985 80 L CA -0.542 53.981 54.840 -0.528 0.000 0.868 80 L CB 1.250 42.453 42.059 -1.426 0.000 1.203 80 L HN 0.657 nan 8.230 nan 0.000 0.429 81 Q N 3.941 123.559 119.800 -0.304 0.000 2.299 81 Q HA 0.806 5.147 4.340 0.002 0.000 0.246 81 Q C -1.668 174.031 176.000 -0.502 0.000 0.935 81 Q CA 0.269 55.881 55.803 -0.318 0.000 0.887 81 Q CB 1.034 29.653 28.738 -0.198 0.000 1.223 81 Q HN 0.712 nan 8.270 nan 0.000 0.439 82 L N 2.944 124.198 121.223 0.051 0.000 2.703 82 L HA 0.452 4.793 4.340 0.002 0.000 0.257 82 L C -1.052 175.859 176.870 0.068 0.000 0.923 82 L CA -0.714 54.176 54.840 0.084 0.000 0.936 82 L CB 1.929 44.005 42.059 0.029 0.000 1.482 82 L HN 0.614 nan 8.230 nan 0.000 0.432 83 R N 0.623 121.173 120.500 0.084 0.000 2.943 83 R HA 0.734 5.075 4.340 0.002 0.000 0.246 83 R C 0.795 177.140 176.300 0.075 0.000 1.201 83 R CA 0.038 56.175 56.100 0.062 0.000 1.056 83 R CB 0.811 31.137 30.300 0.045 0.000 1.243 83 R HN 0.664 nan 8.270 nan 0.000 0.498 84 A N 0.542 123.401 122.820 0.064 0.000 2.019 84 A HA -0.149 4.172 4.320 0.002 0.000 0.219 84 A C 1.162 178.795 177.584 0.081 0.000 1.164 84 A CA 1.602 53.684 52.037 0.074 0.000 0.644 84 A CB -0.486 18.551 19.000 0.063 0.000 0.805 84 A HN 0.752 nan 8.150 nan 0.000 0.449 85 E N 0.529 120.771 120.200 0.069 0.000 2.418 85 E HA -0.072 4.279 4.350 0.002 0.000 0.197 85 E C 0.737 177.393 176.600 0.092 0.000 1.026 85 E CA 0.918 57.357 56.400 0.065 0.000 0.862 85 E CB -0.054 29.669 29.700 0.038 0.000 0.799 85 E HN 0.550 nan 8.360 nan 0.000 0.518 86 D N 0.082 120.563 120.400 0.136 0.000 2.333 86 D HA 0.020 4.661 4.640 0.002 0.000 0.208 86 D C -0.060 176.413 176.300 0.288 0.000 0.984 86 D CA 0.280 54.426 54.000 0.244 0.000 0.873 86 D CB 0.061 41.042 40.800 0.303 0.000 0.935 86 D HN -0.057 nan 8.370 nan 0.000 0.521 87 S N 0.907 116.720 115.700 0.187 0.000 2.571 87 S HA 0.386 4.857 4.470 0.002 0.000 0.297 87 S C 0.353 175.053 174.600 0.167 0.000 1.234 87 S CA -0.147 58.157 58.200 0.172 0.000 1.120 87 S CB 0.534 63.807 63.200 0.122 0.000 0.923 87 S HN 0.362 nan 8.310 nan 0.000 0.504 88 A N 3.386 126.338 122.820 0.220 0.000 2.483 88 A HA 0.662 4.983 4.320 0.002 0.000 0.294 88 A C -0.618 177.038 177.584 0.120 0.000 1.077 88 A CA -0.975 51.115 52.037 0.090 0.000 0.633 88 A CB 0.584 19.530 19.000 -0.090 0.000 1.318 88 A HN 0.458 nan 8.150 nan 0.000 0.455 89 T N 1.475 116.017 114.554 -0.019 0.000 2.744 89 T HA 0.541 4.892 4.350 0.002 0.000 0.291 89 T C -1.354 173.240 174.700 -0.176 0.000 0.957 89 T CA 0.577 62.637 62.100 -0.067 0.000 1.002 89 T CB -0.227 68.542 68.868 -0.166 0.000 0.919 89 T HN 0.319 nan 8.240 nan 0.000 0.468 90 Y N 2.893 123.124 120.300 -0.114 0.000 2.385 90 Y HA 0.400 4.951 4.550 0.002 0.000 0.341 90 Y C -0.234 175.735 175.900 0.116 0.000 0.965 90 Y CA -1.133 57.015 58.100 0.080 0.000 1.180 90 Y CB 0.398 38.932 38.460 0.124 0.000 1.139 90 Y HN 0.573 nan 8.280 nan 0.000 0.502 91 Y N 2.160 122.735 120.300 0.460 0.000 2.323 91 Y HA 0.439 4.989 4.550 0.001 0.000 0.331 91 Y C 0.568 176.578 175.900 0.184 0.000 1.092 91 Y CA -1.265 57.056 58.100 0.369 0.000 1.150 91 Y CB 0.949 39.700 38.460 0.485 0.000 1.200 91 Y HN 0.683 nan 8.280 nan 0.000 0.472 92 c N 1.410 119.987 118.600 -0.037 0.000 2.370 92 c HA 0.998 5.569 4.570 0.002 0.000 0.354 92 c C -0.063 173.762 174.090 -0.441 0.000 1.218 92 c CA -0.584 55.329 56.329 -0.694 0.000 2.154 92 c CB -0.002 41.815 42.510 -1.154 0.000 2.391 92 c HN 1.019 nan 8.230 nan 0.000 0.540 93 A N 3.285 125.730 122.820 -0.625 0.000 2.549 93 A HA 0.759 5.080 4.320 0.002 0.000 0.297 93 A C -0.626 176.576 177.584 -0.636 0.000 1.061 93 A CA -0.669 50.919 52.037 -0.748 0.000 0.690 93 A CB 1.023 19.217 19.000 -1.344 0.000 1.287 93 A HN 1.026 nan 8.150 nan 0.000 0.402 94 R N 1.728 121.928 120.500 -0.501 0.000 2.242 94 R HA 0.190 4.531 4.340 0.002 0.000 0.334 94 R C -0.543 175.554 176.300 -0.338 0.000 1.071 94 R CA -0.299 55.570 56.100 -0.385 0.000 0.922 94 R CB 0.242 30.235 30.300 -0.511 0.000 1.023 94 R HN 0.881 nan 8.270 nan 0.000 0.458 95 D N 3.279 123.513 120.400 -0.277 0.000 2.277 95 D HA 0.077 4.718 4.640 0.002 0.000 0.279 95 D C 0.812 177.164 176.300 0.088 0.000 1.197 95 D CA -0.286 53.628 54.000 -0.142 0.000 1.037 95 D CB 0.417 41.147 40.800 -0.117 0.000 1.128 95 D HN 0.529 nan 8.370 nan 0.000 0.531 96 I N -1.693 118.844 120.570 -0.055 0.000 3.079 96 I HA 0.302 4.473 4.170 0.002 0.000 0.295 96 I C -0.030 175.957 176.117 -0.216 0.000 1.094 96 I CA -0.463 60.749 61.300 -0.146 0.000 1.295 96 I CB 1.154 38.935 38.000 -0.364 0.000 1.443 96 I HN 0.191 nan 8.210 nan 0.000 0.607 97 S N 1.381 116.900 115.700 -0.302 0.000 2.389 97 S HA 0.495 4.966 4.470 0.002 0.000 0.201 97 S C -2.360 172.056 174.600 -0.306 0.000 1.422 97 S CA -0.930 56.997 58.200 -0.455 0.000 1.216 97 S CB 1.198 63.779 63.200 -1.031 0.000 1.130 97 S HN 0.598 nan 8.310 nan 0.000 0.465 98 P HA 0.198 nan 4.420 nan 0.000 0.245 98 P C 0.966 178.190 177.300 -0.125 0.000 1.203 98 P CA 0.233 63.221 63.100 -0.186 0.000 0.792 98 P CB 0.186 31.766 31.700 -0.201 0.000 0.997 99 S N -1.055 114.572 115.700 -0.121 0.000 2.528 99 S HA 0.163 4.634 4.470 0.002 0.000 0.219 99 S C 0.411 174.957 174.600 -0.090 0.000 0.985 99 S CA 0.099 58.246 58.200 -0.088 0.000 0.914 99 S CB -0.511 62.643 63.200 -0.077 0.000 0.776 99 S HN 0.160 nan 8.310 nan 0.000 0.526 100 F N 1.147 121.110 119.950 0.022 0.000 2.308 100 F HA 0.457 4.985 4.527 0.002 0.000 0.370 100 F C 1.185 177.007 175.800 0.036 0.000 1.100 100 F CA -1.139 56.834 58.000 -0.046 0.000 1.108 100 F CB 0.953 39.820 39.000 -0.221 0.000 1.293 100 F HN 0.089 nan 8.300 nan 0.000 0.478 101 A N 3.598 126.480 122.820 0.104 0.000 2.123 101 A HA 0.092 4.413 4.320 0.002 0.000 0.214 101 A C -0.353 176.977 177.584 -0.422 0.000 1.152 101 A CA 0.905 52.855 52.037 -0.145 0.000 0.728 101 A CB -0.132 18.760 19.000 -0.180 0.000 0.814 101 A HN 0.684 nan 8.150 nan 0.000 0.464 102 Y N -2.979 117.341 120.300 0.032 0.000 2.504 102 Y HA 0.508 5.059 4.550 0.002 0.000 0.344 102 Y C -1.111 174.806 175.900 0.028 0.000 1.023 102 Y CA -1.056 57.079 58.100 0.058 0.000 1.020 102 Y CB 1.280 39.649 38.460 -0.152 0.000 1.282 102 Y HN 0.249 nan 8.280 nan 0.000 0.454 103 W N 0.617 121.968 121.300 0.085 0.000 2.950 103 W HA 0.737 5.398 4.660 0.002 0.000 0.340 103 W C 0.241 176.813 176.519 0.088 0.000 1.139 103 W CA -1.421 55.954 57.345 0.050 0.000 1.188 103 W CB 1.329 30.773 29.460 -0.027 0.000 1.426 103 W HN 0.695 nan 8.180 nan 0.000 0.531 104 G N 0.866 109.872 108.800 0.343 0.000 2.588 104 G HA2 0.298 4.258 3.960 0.002 0.000 0.281 104 G HA3 0.298 4.258 3.960 0.002 0.000 0.281 104 G C 0.609 175.739 174.900 0.382 0.000 1.236 104 G CA -0.356 44.909 45.100 0.276 0.000 0.969 104 G HN 0.488 nan 8.290 nan 0.000 0.504 105 Q N -0.274 119.687 119.800 0.268 0.000 2.378 105 Q HA 0.218 4.559 4.340 0.002 0.000 0.205 105 Q C 0.923 177.094 176.000 0.284 0.000 0.954 105 Q CA 1.088 57.050 55.803 0.265 0.000 0.901 105 Q CB -0.534 28.292 28.738 0.147 0.000 0.981 105 Q HN 1.832 nan 8.270 nan 0.000 0.483 106 G N 0.012 108.932 108.800 0.200 0.000 2.746 106 G HA2 -0.154 3.807 3.960 0.002 0.000 0.685 106 G HA3 -0.154 3.807 3.960 0.002 0.000 0.685 106 G C -1.071 173.802 174.900 -0.045 0.000 1.350 106 G CA -0.141 44.898 45.100 -0.102 0.000 0.837 106 G HN 0.437 nan 8.290 nan 0.000 0.564 107 T N -0.498 114.026 114.554 -0.050 0.000 2.952 107 T HA 0.535 4.886 4.350 0.002 0.000 0.305 107 T C -0.752 173.951 174.700 0.004 0.000 1.064 107 T CA -0.371 61.724 62.100 -0.008 0.000 1.008 107 T CB 1.266 70.148 68.868 0.023 0.000 1.078 107 T HN 1.479 nan 8.240 nan 0.000 0.459 108 L N 6.684 127.897 121.223 -0.017 0.000 2.312 108 L HA 0.562 4.902 4.340 0.002 0.000 0.287 108 L C -0.547 176.324 176.870 0.002 0.000 1.091 108 L CA -0.053 54.787 54.840 0.000 0.000 0.846 108 L CB 0.295 42.331 42.059 -0.039 0.000 1.219 108 L HN 0.470 nan 8.230 nan 0.000 0.439 109 V N 4.030 123.983 119.914 0.064 0.000 2.498 109 V HA 0.404 4.525 4.120 0.002 0.000 0.279 109 V C 0.481 176.603 176.094 0.048 0.000 1.048 109 V CA -0.273 62.031 62.300 0.007 0.000 0.967 109 V CB 1.266 33.035 31.823 -0.090 0.000 0.988 109 V HN 0.815 nan 8.190 nan 0.000 0.473 110 T N 4.744 119.300 114.554 0.004 0.000 2.890 110 T HA 0.506 4.857 4.350 0.002 0.000 0.295 110 T C -0.928 173.799 174.700 0.045 0.000 0.993 110 T CA -0.443 61.670 62.100 0.023 0.000 0.979 110 T CB 1.120 69.960 68.868 -0.046 0.000 0.967 110 T HN 0.328 nan 8.240 nan 0.000 0.441 111 V N 4.953 124.913 119.914 0.077 0.000 2.334 111 V HA 0.698 4.819 4.120 0.002 0.000 0.267 111 V C 0.366 176.526 176.094 0.109 0.000 1.040 111 V CA -0.446 61.901 62.300 0.078 0.000 0.866 111 V CB 0.597 32.463 31.823 0.072 0.000 1.019 111 V HN 0.930 nan 8.190 nan 0.000 0.468 112 S N 3.276 119.052 115.700 0.127 0.000 2.537 112 S HA 0.671 5.142 4.470 0.002 0.000 0.270 112 S C 0.529 175.192 174.600 0.105 0.000 1.142 112 S CA 0.158 58.446 58.200 0.148 0.000 0.870 112 S CB 2.038 65.415 63.200 0.294 0.000 1.112 112 S HN 0.912 nan 8.310 nan 0.000 0.466 113 A N 2.135 124.987 122.820 0.054 0.000 2.276 113 A HA 0.635 4.956 4.320 0.002 0.000 0.212 113 A C 1.008 178.597 177.584 0.009 0.000 1.230 113 A CA 0.623 52.675 52.037 0.025 0.000 0.844 113 A CB -1.002 17.998 19.000 0.001 0.000 0.860 113 A HN 1.102 nan 8.150 nan 0.000 0.486 114 A N -0.601 122.236 122.820 0.028 0.000 2.250 114 A HA 0.641 4.962 4.320 0.002 0.000 0.283 114 A C 0.439 178.059 177.584 0.060 0.000 1.206 114 A CA 0.043 52.051 52.037 -0.047 0.000 0.840 114 A CB 0.090 18.924 19.000 -0.278 0.000 1.220 114 A HN 0.274 nan 8.150 nan 0.000 0.505 115 T N 0.429 115.012 114.554 0.050 0.000 2.863 115 T HA 0.485 4.836 4.350 0.002 0.000 0.285 115 T C -0.302 174.555 174.700 0.260 0.000 1.009 115 T CA -0.221 61.958 62.100 0.131 0.000 0.989 115 T CB 1.342 70.261 68.868 0.087 0.000 1.004 115 T HN 0.541 nan 8.240 nan 0.000 0.455 116 T N 3.648 118.355 114.554 0.254 0.000 2.799 116 T HA 0.419 4.770 4.350 0.002 0.000 0.296 116 T C 0.561 175.435 174.700 0.290 0.000 0.947 116 T CA -0.156 62.130 62.100 0.310 0.000 1.141 116 T CB 0.003 68.998 68.868 0.213 0.000 0.891 116 T HN 0.777 nan 8.240 nan 0.000 0.533 117 T N 0.666 115.441 114.554 0.367 0.000 2.841 117 T HA 0.751 5.101 4.350 0.002 0.000 0.283 117 T C -0.071 174.752 174.700 0.205 0.000 1.000 117 T CA -1.007 61.252 62.100 0.264 0.000 0.977 117 T CB 1.537 70.577 68.868 0.286 0.000 0.979 117 T HN 0.594 nan 8.240 nan 0.000 0.446 118 A N 4.320 127.210 122.820 0.116 0.000 2.351 118 A HA 0.708 5.029 4.320 0.002 0.000 0.257 118 A C -2.384 175.167 177.584 -0.055 0.000 1.087 118 A CA -1.553 50.510 52.037 0.043 0.000 0.798 118 A CB -0.596 18.442 19.000 0.062 0.000 1.033 118 A HN 0.739 nan 8.150 nan 0.000 0.488 119 P HA 0.230 nan 4.420 nan 0.000 0.271 119 P C -0.438 176.786 177.300 -0.125 0.000 1.218 119 P CA 0.038 63.085 63.100 -0.089 0.000 0.780 119 P CB 0.772 32.374 31.700 -0.163 0.000 0.901 120 S N 0.638 116.234 115.700 -0.172 0.000 2.525 120 S HA 0.489 4.960 4.470 0.002 0.000 0.290 120 S C -0.474 173.853 174.600 -0.456 0.000 1.152 120 S CA -0.543 57.463 58.200 -0.324 0.000 1.072 120 S CB 0.758 63.726 63.200 -0.386 0.000 1.027 120 S HN 0.131 nan 8.310 nan 0.000 0.500 121 V N 4.310 123.915 119.914 -0.514 0.000 2.409 121 V HA 0.419 4.540 4.120 0.002 0.000 0.290 121 V C -1.498 174.361 176.094 -0.392 0.000 1.017 121 V CA -0.651 61.410 62.300 -0.398 0.000 0.841 121 V CB 0.595 32.291 31.823 -0.211 0.000 1.003 121 V HN 0.786 nan 8.190 nan 0.000 0.426 122 Y N 5.483 125.786 120.300 0.005 0.000 2.496 122 Y HA 0.688 5.239 4.550 0.001 0.000 0.331 122 Y C -2.284 173.631 175.900 0.025 0.000 1.140 122 Y CA -3.270 54.838 58.100 0.014 0.000 1.166 122 Y CB 1.145 39.615 38.460 0.016 0.000 1.249 122 Y HN 0.400 nan 8.280 nan 0.000 0.479 123 P HA 0.379 nan 4.420 nan 0.000 0.278 123 P C -1.101 176.273 177.300 0.123 0.000 1.258 123 P CA -0.487 62.697 63.100 0.140 0.000 0.811 123 P CB 1.025 32.803 31.700 0.130 0.000 1.063 124 L N 1.333 122.612 121.223 0.093 0.000 2.388 124 L HA 0.501 4.842 4.340 0.002 0.000 0.267 124 L C -0.460 176.415 176.870 0.009 0.000 0.995 124 L CA -0.819 54.055 54.840 0.057 0.000 0.864 124 L CB 1.333 43.424 42.059 0.055 0.000 1.216 124 L HN 0.150 nan 8.230 nan 0.000 0.430 125 V N 0.998 120.929 119.914 0.028 0.000 2.789 125 V HA 0.700 4.821 4.120 0.002 0.000 0.311 125 V C -2.442 173.683 176.094 0.051 0.000 1.073 125 V CA -2.291 60.026 62.300 0.027 0.000 0.921 125 V CB 1.382 33.277 31.823 0.121 0.000 1.009 125 V HN 0.435 nan 8.190 nan 0.000 0.426 126 P HA 0.251 nan 4.420 nan 0.000 0.266 126 P C 0.718 178.063 177.300 0.076 0.000 1.193 126 P CA 0.825 63.963 63.100 0.064 0.000 0.770 126 P CB 0.223 31.977 31.700 0.089 0.000 0.836 135 S N 1.030 116.736 115.700 0.010 0.000 2.568 135 S HA 0.877 5.348 4.470 0.002 0.000 0.302 135 S C -0.740 173.859 174.600 -0.002 0.000 1.082 135 S CA -0.260 57.941 58.200 0.002 0.000 1.009 135 S CB 1.991 65.181 63.200 -0.016 0.000 1.069 135 S HN 1.187 nan 8.310 nan 0.000 0.500 136 V N 1.335 121.241 119.914 -0.013 0.000 2.960 136 V HA 0.772 4.893 4.120 0.002 0.000 0.315 136 V C -0.839 175.184 176.094 -0.118 0.000 1.087 136 V CA -0.309 61.972 62.300 -0.031 0.000 0.982 136 V CB 2.447 34.292 31.823 0.036 0.000 1.039 136 V HN 1.135 nan 8.190 nan 0.000 0.437 137 T N 6.898 121.370 114.554 -0.137 0.000 2.815 137 T HA 0.658 5.009 4.350 0.002 0.000 0.289 137 T C -0.530 174.023 174.700 -0.244 0.000 1.000 137 T CA -0.164 61.824 62.100 -0.188 0.000 0.958 137 T CB 0.723 69.516 68.868 -0.124 0.000 0.944 137 T HN 0.532 nan 8.240 nan 0.000 0.442 138 L N 1.612 122.620 121.223 -0.358 0.000 2.235 138 L HA 1.053 5.394 4.340 0.002 0.000 0.260 138 L C 0.606 177.314 176.870 -0.271 0.000 1.025 138 L CA -1.194 53.426 54.840 -0.366 0.000 0.836 138 L CB 1.806 43.508 42.059 -0.596 0.000 1.395 138 L HN 0.808 nan 8.230 nan 0.000 0.443 139 G N -1.207 107.562 108.800 -0.053 0.000 2.320 139 G HA2 0.428 4.389 3.960 0.002 0.000 0.296 139 G HA3 0.428 4.389 3.960 0.002 0.000 0.296 139 G C -2.258 172.841 174.900 0.331 0.000 1.306 139 G CA -0.507 44.745 45.100 0.253 0.000 0.836 139 G HN 0.624 nan 8.290 nan 0.000 0.517 140 c N -0.264 118.523 118.600 0.312 0.000 2.455 140 c HA 0.698 5.269 4.570 0.002 0.000 0.320 140 c C -0.083 174.065 174.090 0.098 0.000 1.226 140 c CA -0.598 55.805 56.329 0.123 0.000 1.569 140 c CB 0.684 43.172 42.510 -0.036 0.000 2.200 140 c HN 0.800 nan 8.230 nan 0.000 0.491 141 L N 4.700 125.981 121.223 0.097 0.000 2.261 141 L HA 0.604 4.945 4.340 0.002 0.000 0.289 141 L C -0.491 176.400 176.870 0.036 0.000 1.059 141 L CA 0.410 55.313 54.840 0.104 0.000 0.816 141 L CB 0.621 42.785 42.059 0.176 0.000 1.191 141 L HN 0.541 nan 8.230 nan 0.000 0.431 142 V N 6.647 126.591 119.914 0.050 0.000 2.334 142 V HA 0.567 4.688 4.120 0.002 0.000 0.281 142 V C -0.053 176.133 176.094 0.153 0.000 1.016 142 V CA -0.616 61.706 62.300 0.037 0.000 0.832 142 V CB 0.835 32.671 31.823 0.021 0.000 0.999 142 V HN 0.865 nan 8.190 nan 0.000 0.439 143 K N 2.605 123.054 120.400 0.083 0.000 2.522 143 K HA 0.797 5.118 4.320 0.002 0.000 0.275 143 K C 0.471 177.068 176.600 -0.005 0.000 1.006 143 K CA -0.332 56.001 56.287 0.076 0.000 0.890 143 K CB 2.117 34.653 32.500 0.060 0.000 1.475 143 K HN 0.908 nan 8.250 nan 0.000 0.441 144 G N 0.163 108.912 108.800 -0.086 0.000 2.176 144 G HA2 -0.293 3.668 3.960 0.002 0.000 0.253 144 G HA3 -0.293 3.668 3.960 0.002 0.000 0.253 144 G C -0.307 174.528 174.900 -0.109 0.000 0.979 144 G CA 0.807 45.748 45.100 -0.264 0.000 0.641 144 G HN 0.810 nan 8.290 nan 0.000 0.530 145 Y N -1.321 119.008 120.300 0.048 0.000 2.354 145 Y HA 0.810 5.361 4.550 0.001 0.000 0.322 145 Y C -0.248 175.880 175.900 0.380 0.000 1.253 145 Y CA -2.156 55.948 58.100 0.007 0.000 1.272 145 Y CB 1.056 39.294 38.460 -0.369 0.000 1.255 145 Y HN 0.445 nan 8.280 nan 0.000 0.500 146 F N 3.707 123.877 119.950 0.366 0.000 2.669 146 F HA 0.482 5.009 4.527 0.001 0.000 0.315 146 F C -2.967 173.103 175.800 0.448 0.000 1.109 146 F CA -1.867 56.391 58.000 0.430 0.000 1.028 146 F CB 1.965 41.156 39.000 0.317 0.000 1.287 146 F HN 0.468 nan 8.300 nan 0.000 0.452 147 P HA 0.305 nan 4.420 nan 0.000 0.321 147 P C -1.017 176.256 177.300 -0.045 0.000 1.304 147 P CA -0.216 62.436 63.100 -0.747 0.000 0.759 147 P CB 1.184 32.346 31.700 -0.897 0.000 1.385 148 E N -0.170 119.872 120.200 -0.264 0.000 2.371 148 E HA 0.265 4.616 4.350 0.002 0.000 0.257 148 E C -1.882 174.650 176.600 -0.114 0.000 1.134 148 E CA -1.177 55.142 56.400 -0.135 0.000 0.919 148 E CB -0.258 29.220 29.700 -0.370 0.000 1.025 148 E HN 0.428 nan 8.360 nan 0.000 0.438 149 P HA 0.296 nan 4.420 nan 0.000 0.330 149 P C -1.172 176.057 177.300 -0.118 0.000 1.274 149 P CA -0.587 62.465 63.100 -0.082 0.000 0.802 149 P CB 0.722 32.372 31.700 -0.083 0.000 1.384 150 V N -4.522 115.267 119.914 -0.209 0.000 3.102 150 V HA 0.941 5.062 4.120 0.002 0.000 0.312 150 V C -0.958 175.047 176.094 -0.148 0.000 1.135 150 V CA -0.765 61.388 62.300 -0.245 0.000 1.022 150 V CB 1.414 32.944 31.823 -0.488 0.000 1.056 150 V HN 0.740 nan 8.190 nan 0.000 0.436 151 T N -0.270 114.205 114.554 -0.131 0.000 2.930 151 T HA 0.685 5.036 4.350 0.002 0.000 0.313 151 T C -0.666 173.963 174.700 -0.118 0.000 1.019 151 T CA -0.513 61.530 62.100 -0.094 0.000 1.004 151 T CB 0.699 69.527 68.868 -0.067 0.000 0.987 151 T HN 0.980 nan 8.240 nan 0.000 0.456 152 V N 4.335 124.181 119.914 -0.113 0.000 2.509 152 V HA 0.551 4.672 4.120 0.002 0.000 0.284 152 V C 0.341 176.333 176.094 -0.170 0.000 1.047 152 V CA -0.543 61.646 62.300 -0.185 0.000 0.952 152 V CB 1.053 32.782 31.823 -0.157 0.000 0.988 152 V HN 0.858 nan 8.190 nan 0.000 0.469 153 K N 2.556 122.776 120.400 -0.301 0.000 2.409 153 K HA 0.608 4.929 4.320 0.002 0.000 0.252 153 K C -1.788 174.539 176.600 -0.456 0.000 1.036 153 K CA -0.735 55.430 56.287 -0.203 0.000 0.871 153 K CB 2.613 35.050 32.500 -0.105 0.000 1.374 153 K HN 0.580 nan 8.250 nan 0.000 0.459 154 W N 0.693 121.945 121.300 -0.080 0.000 2.839 154 W HA 0.267 4.928 4.660 0.001 0.000 0.334 154 W C -0.354 176.109 176.519 -0.093 0.000 1.064 154 W CA -0.330 56.954 57.345 -0.101 0.000 1.236 154 W CB 1.236 30.652 29.460 -0.074 0.000 1.405 154 W HN 0.618 nan 8.180 nan 0.000 0.478 155 N N 3.041 121.775 118.700 0.057 0.000 2.714 155 N HA -0.293 4.448 4.740 0.002 0.000 0.252 155 N C -0.612 174.963 175.510 0.107 0.000 1.014 155 N CA 1.485 54.550 53.050 0.025 0.000 0.735 155 N CB -1.924 36.660 38.487 0.162 0.000 0.924 155 N HN 0.725 nan 8.380 nan 0.000 0.540 156 Y N -3.110 117.208 120.300 0.031 0.000 4.177 156 Y HA -0.246 4.305 4.550 0.002 0.000 0.227 156 Y C 1.579 177.494 175.900 0.026 0.000 1.154 156 Y CA 1.574 59.680 58.100 0.010 0.000 1.887 156 Y CB -1.600 36.867 38.460 0.011 0.000 1.594 156 Y HN 0.573 nan 8.280 nan 0.000 0.668 157 G N -1.982 106.894 108.800 0.127 0.000 2.176 157 G HA2 -0.142 3.819 3.960 0.002 0.000 0.232 157 G HA3 -0.142 3.819 3.960 0.002 0.000 0.232 157 G C 1.085 176.056 174.900 0.118 0.000 0.986 157 G CA 0.551 45.719 45.100 0.113 0.000 0.643 157 G HN 1.319 nan 8.290 nan 0.000 0.522 158 A N -0.247 122.657 122.820 0.140 0.000 1.898 158 A HA 0.435 4.756 4.320 0.002 0.000 0.216 158 A C 1.410 179.055 177.584 0.100 0.000 1.181 158 A CA 1.301 53.408 52.037 0.117 0.000 0.620 158 A CB -0.103 18.977 19.000 0.133 0.000 0.819 158 A HN 0.840 nan 8.150 nan 0.000 0.442 159 L N 1.457 122.755 121.223 0.126 0.000 2.302 159 L HA 0.169 4.510 4.340 0.002 0.000 0.285 159 L C 1.181 178.113 176.870 0.103 0.000 1.090 159 L CA 0.038 54.935 54.840 0.095 0.000 0.866 159 L CB 1.033 43.148 42.059 0.093 0.000 1.244 159 L HN 0.505 nan 8.230 nan 0.000 0.435 160 S N -1.016 114.720 115.700 0.061 0.000 2.564 160 S HA 0.048 4.519 4.470 0.002 0.000 0.231 160 S C 0.791 175.402 174.600 0.018 0.000 1.067 160 S CA -0.062 58.173 58.200 0.059 0.000 0.908 160 S CB 0.293 63.527 63.200 0.056 0.000 0.809 160 S HN 0.512 nan 8.310 nan 0.000 0.491 161 S N 1.217 116.917 115.700 -0.001 0.000 2.505 161 S HA 0.566 5.036 4.470 0.002 0.000 0.276 161 S C 1.113 175.682 174.600 -0.052 0.000 1.274 161 S CA 0.126 58.315 58.200 -0.018 0.000 1.053 161 S CB 0.259 63.451 63.200 -0.013 0.000 0.919 161 S HN 1.674 nan 8.310 nan 0.000 0.490 162 G N 1.588 110.356 108.800 -0.053 0.000 2.136 162 G HA2 -0.205 3.756 3.960 0.002 0.000 0.242 162 G HA3 -0.205 3.756 3.960 0.002 0.000 0.242 162 G C -0.099 174.729 174.900 -0.119 0.000 0.989 162 G CA -0.110 44.940 45.100 -0.082 0.000 0.682 162 G HN 1.116 nan 8.290 nan 0.000 0.522 163 V N 1.713 121.576 119.914 -0.085 0.000 2.432 163 V HA 0.642 4.763 4.120 0.002 0.000 0.275 163 V C 0.365 176.447 176.094 -0.020 0.000 1.043 163 V CA -0.628 61.624 62.300 -0.080 0.000 0.925 163 V CB 1.426 33.260 31.823 0.018 0.000 0.985 163 V HN 0.301 nan 8.190 nan 0.000 0.466 164 R N 3.029 123.518 120.500 -0.018 0.000 2.393 164 R HA 0.571 4.912 4.340 0.002 0.000 0.315 164 R C -0.715 175.618 176.300 0.056 0.000 0.952 164 R CA -0.436 55.671 56.100 0.012 0.000 0.842 164 R CB 1.787 32.081 30.300 -0.010 0.000 1.163 164 R HN 0.697 nan 8.270 nan 0.000 0.450 165 T N 2.058 116.650 114.554 0.064 0.000 2.892 165 T HA 0.225 4.576 4.350 0.002 0.000 0.311 165 T C 0.596 175.335 174.700 0.065 0.000 1.033 165 T CA -0.731 61.417 62.100 0.080 0.000 0.991 165 T CB 1.267 70.186 68.868 0.086 0.000 0.981 165 T HN 0.379 nan 8.240 nan 0.000 0.457 166 V N 1.816 121.771 119.914 0.068 0.000 3.051 166 V HA 0.594 4.715 4.120 0.002 0.000 0.306 166 V C 0.869 177.009 176.094 0.077 0.000 1.083 166 V CA -0.920 61.419 62.300 0.065 0.000 1.104 166 V CB 0.530 32.391 31.823 0.064 0.000 1.027 166 V HN 0.946 nan 8.190 nan 0.000 0.483 167 S N 2.708 118.453 115.700 0.074 0.000 2.576 167 S HA 0.269 4.740 4.470 0.002 0.000 0.272 167 S C 0.463 175.134 174.600 0.118 0.000 1.352 167 S CA 0.006 58.259 58.200 0.088 0.000 1.021 167 S CB 0.358 63.606 63.200 0.080 0.000 0.887 167 S HN 1.962 nan 8.310 nan 0.000 0.542 168 S N 0.706 116.497 115.700 0.151 0.000 2.608 168 S HA 0.569 5.040 4.470 0.002 0.000 0.261 168 S C 0.078 174.814 174.600 0.226 0.000 1.314 168 S CA -0.293 58.041 58.200 0.222 0.000 0.992 168 S CB 0.387 63.755 63.200 0.281 0.000 0.935 168 S HN 1.938 nan 8.310 nan 0.000 0.564 169 V N -0.928 119.125 119.914 0.232 0.000 2.733 169 V HA 0.706 4.827 4.120 0.002 0.000 0.306 169 V C -0.952 175.143 176.094 0.002 0.000 1.084 169 V CA -1.111 61.267 62.300 0.129 0.000 0.905 169 V CB 1.194 33.060 31.823 0.071 0.000 1.010 169 V HN 0.909 nan 8.190 nan 0.000 0.424 170 L N 3.755 124.878 121.223 -0.166 0.000 2.275 170 L HA 0.764 5.105 4.340 0.002 0.000 0.288 170 L C -0.286 176.447 176.870 -0.229 0.000 1.046 170 L CA 0.434 54.990 54.840 -0.473 0.000 0.805 170 L CB 0.974 42.608 42.059 -0.709 0.000 1.193 170 L HN 1.067 nan 8.230 nan 0.000 0.426 171 Q N 2.844 122.530 119.800 -0.190 0.000 2.320 171 Q HA 0.368 4.709 4.340 0.002 0.000 0.272 171 Q C -0.276 175.673 176.000 -0.085 0.000 1.023 171 Q CA -0.268 55.471 55.803 -0.106 0.000 0.855 171 Q CB 1.832 30.542 28.738 -0.046 0.000 1.367 171 Q HN 0.755 nan 8.270 nan 0.000 0.406 172 S N 1.804 117.449 115.700 -0.093 0.000 3.587 172 S HA -0.246 4.225 4.470 0.002 0.000 0.337 172 S C 0.762 175.217 174.600 -0.243 0.000 1.119 172 S CA 1.301 59.449 58.200 -0.086 0.000 0.976 172 S CB -1.730 61.489 63.200 0.032 0.000 0.922 172 S HN 1.427 nan 8.310 nan 0.000 0.503 173 G N -1.183 107.390 108.800 -0.378 0.000 2.162 173 G HA2 -0.301 3.660 3.960 0.002 0.000 0.260 173 G HA3 -0.301 3.660 3.960 0.002 0.000 0.260 173 G C -0.154 174.173 174.900 -0.956 0.000 0.976 173 G CA 0.521 45.203 45.100 -0.698 0.000 0.655 173 G HN 0.709 nan 8.290 nan 0.000 0.533 174 F N -1.008 118.802 119.950 -0.234 0.000 2.576 174 F HA 0.743 5.271 4.527 0.001 0.000 0.313 174 F C 0.204 175.841 175.800 -0.271 0.000 1.078 174 F CA -1.767 56.134 58.000 -0.165 0.000 0.921 174 F CB 1.163 40.095 39.000 -0.113 0.000 1.232 174 F HN -0.001 nan 8.300 nan 0.000 0.459 175 Y N 0.662 120.918 120.300 -0.072 0.000 2.374 175 Y HA 0.598 5.149 4.550 0.001 0.000 0.322 175 Y C 0.256 175.855 175.900 -0.501 0.000 1.275 175 Y CA -0.275 57.592 58.100 -0.389 0.000 1.307 175 Y CB 1.822 39.844 38.460 -0.729 0.000 1.282 175 Y HN 0.544 nan 8.280 nan 0.000 0.509 176 S N 2.040 117.713 115.700 -0.046 0.000 2.560 176 S HA 0.720 5.191 4.470 0.002 0.000 0.283 176 S C -1.656 173.056 174.600 0.187 0.000 1.141 176 S CA -0.940 57.308 58.200 0.081 0.000 0.902 176 S CB 0.961 64.197 63.200 0.060 0.000 1.104 176 S HN 0.766 nan 8.310 nan 0.000 0.454 177 L N -0.823 120.539 121.223 0.232 0.000 2.510 177 L HA 1.060 5.401 4.340 0.002 0.000 0.252 177 L C -0.846 176.108 176.870 0.140 0.000 1.091 177 L CA -0.654 54.294 54.840 0.181 0.000 0.888 177 L CB 1.396 43.575 42.059 0.199 0.000 1.507 177 L HN 1.047 nan 8.230 nan 0.000 0.407 178 S N -0.753 115.017 115.700 0.117 0.000 2.540 178 S HA 0.829 5.300 4.470 0.002 0.000 0.275 178 S C -0.871 173.800 174.600 0.118 0.000 1.123 178 S CA -0.374 57.892 58.200 0.109 0.000 0.907 178 S CB 1.425 64.683 63.200 0.098 0.000 1.081 178 S HN 1.052 nan 8.310 nan 0.000 0.476 179 S N 1.660 117.455 115.700 0.159 0.000 2.561 179 S HA 0.771 5.242 4.470 0.002 0.000 0.303 179 S C -1.338 173.443 174.600 0.301 0.000 1.110 179 S CA -0.610 57.730 58.200 0.234 0.000 1.034 179 S CB 0.100 63.472 63.200 0.287 0.000 1.010 179 S HN 0.631 nan 8.310 nan 0.000 0.482 180 L N 3.850 125.148 121.223 0.125 0.000 2.323 180 L HA 0.874 5.215 4.340 0.002 0.000 0.265 180 L C -0.365 176.310 176.870 -0.324 0.000 1.012 180 L CA -0.843 53.949 54.840 -0.079 0.000 0.820 180 L CB 1.876 43.891 42.059 -0.074 0.000 1.334 180 L HN 0.477 nan 8.230 nan 0.000 0.427 181 V N -0.573 118.996 119.914 -0.574 0.000 3.012 181 V HA 0.704 4.825 4.120 0.002 0.000 0.307 181 V C -1.129 174.697 176.094 -0.447 0.000 1.166 181 V CA -0.107 61.819 62.300 -0.624 0.000 0.974 181 V CB 2.730 33.882 31.823 -1.119 0.000 1.040 181 V HN 0.802 nan 8.190 nan 0.000 0.428 182 T N 5.479 119.851 114.554 -0.303 0.000 2.779 182 T HA 0.723 5.074 4.350 0.002 0.000 0.280 182 T C -0.442 174.152 174.700 -0.177 0.000 0.987 182 T CA -0.285 61.687 62.100 -0.213 0.000 0.966 182 T CB 1.237 70.023 68.868 -0.137 0.000 0.933 182 T HN 1.202 nan 8.240 nan 0.000 0.442 183 V N 1.031 120.856 119.914 -0.149 0.000 3.102 183 V HA 0.809 4.930 4.120 0.002 0.000 0.312 183 V C -3.078 173.000 176.094 -0.027 0.000 1.135 183 V CA -3.378 58.872 62.300 -0.083 0.000 1.022 183 V CB 1.573 33.349 31.823 -0.078 0.000 1.056 183 V HN 0.475 nan 8.190 nan 0.000 0.436 184 P HA 0.234 nan 4.420 nan 0.000 0.271 184 P C 0.732 178.072 177.300 0.068 0.000 1.218 184 P CA 0.105 63.221 63.100 0.027 0.000 0.780 184 P CB 0.802 32.517 31.700 0.026 0.000 0.901 185 S N -0.454 115.290 115.700 0.073 0.000 2.607 185 S HA -0.075 4.396 4.470 0.002 0.000 0.224 185 S C 1.245 175.897 174.600 0.086 0.000 0.969 185 S CA 0.717 58.984 58.200 0.111 0.000 0.927 185 S CB -0.998 62.257 63.200 0.091 0.000 0.772 185 S HN 0.471 nan 8.310 nan 0.000 0.533 186 S N 0.106 115.844 115.700 0.064 0.000 2.593 186 S HA 0.107 4.578 4.470 0.002 0.000 0.217 186 S C 1.289 175.924 174.600 0.057 0.000 0.966 186 S CA 0.283 58.511 58.200 0.046 0.000 0.914 186 S CB -0.310 62.909 63.200 0.031 0.000 0.776 186 S HN 0.480 nan 8.310 nan 0.000 0.523 187 T N 0.125 114.735 114.554 0.093 0.000 3.045 187 T HA 0.184 4.535 4.350 0.002 0.000 0.239 187 T C -0.233 174.575 174.700 0.181 0.000 1.008 187 T CA 0.079 62.248 62.100 0.115 0.000 1.143 187 T CB -0.022 68.913 68.868 0.111 0.000 0.894 187 T HN 0.589 nan 8.240 nan 0.000 0.451 188 W N 3.075 124.376 121.300 0.002 0.000 2.520 188 W HA 0.456 5.117 4.660 0.002 0.000 0.323 188 W C -2.555 173.968 176.519 0.006 0.000 1.062 188 W CA -2.426 54.923 57.345 0.007 0.000 1.215 188 W CB 1.585 31.045 29.460 0.000 0.000 1.340 188 W HN -0.065 nan 8.180 nan 0.000 0.516 189 P HA 0.000 nan 4.420 nan 0.000 0.261 189 P C 1.302 178.422 177.300 -0.301 0.000 1.352 189 P CA 0.543 63.114 63.100 -0.882 0.000 0.891 189 P CB 0.354 31.330 31.700 -1.206 0.000 1.383 190 S N -1.509 114.103 115.700 -0.147 0.000 2.420 190 S HA -0.184 4.287 4.470 0.002 0.000 0.237 190 S C 0.916 175.507 174.600 -0.015 0.000 1.023 190 S CA 0.946 59.106 58.200 -0.066 0.000 0.991 190 S CB -0.715 62.469 63.200 -0.028 0.000 0.792 190 S HN 0.263 nan 8.310 nan 0.000 0.488 191 Q N -0.147 119.672 119.800 0.031 0.000 2.572 191 Q HA 0.547 4.888 4.340 0.002 0.000 0.284 191 Q C -1.051 175.035 176.000 0.143 0.000 1.091 191 Q CA -0.820 55.033 55.803 0.083 0.000 0.840 191 Q CB 1.610 30.411 28.738 0.104 0.000 1.433 191 Q HN 0.113 nan 8.270 nan 0.000 0.471 192 T N 0.567 115.217 114.554 0.161 0.000 2.875 192 T HA 0.506 4.857 4.350 0.002 0.000 0.284 192 T C -0.740 174.110 174.700 0.249 0.000 0.995 192 T CA -0.555 61.669 62.100 0.207 0.000 1.060 192 T CB 1.016 69.974 68.868 0.150 0.000 0.967 192 T HN 0.218 nan 8.240 nan 0.000 0.476 193 V N 4.011 124.106 119.914 0.302 0.000 2.487 193 V HA 0.559 4.680 4.120 0.002 0.000 0.298 193 V C -0.481 175.741 176.094 0.213 0.000 1.028 193 V CA -0.725 61.723 62.300 0.247 0.000 0.860 193 V CB 1.422 33.340 31.823 0.158 0.000 0.991 193 V HN 0.781 nan 8.190 nan 0.000 0.427 194 I N 4.402 125.062 120.570 0.149 0.000 2.582 194 I HA 0.510 4.681 4.170 0.002 0.000 0.292 194 I C -0.263 175.690 176.117 -0.275 0.000 1.066 194 I CA -0.545 60.723 61.300 -0.052 0.000 1.053 194 I CB 2.155 40.050 38.000 -0.174 0.000 1.241 194 I HN 0.769 nan 8.210 nan 0.000 0.421 195 c N 2.499 120.721 118.600 -0.630 0.000 2.303 195 c HA 0.604 5.174 4.570 0.002 0.000 0.326 195 c C -0.350 173.323 174.090 -0.694 0.000 1.285 195 c CA -0.877 54.737 56.329 -1.192 0.000 1.675 195 c CB -0.180 41.150 42.510 -1.966 0.000 2.289 195 c HN 0.759 nan 8.230 nan 0.000 0.512 196 N N 2.455 120.788 118.700 -0.611 0.000 2.500 196 N HA 0.476 5.217 4.740 0.002 0.000 0.236 196 N C -0.529 174.796 175.510 -0.309 0.000 1.022 196 N CA -0.301 52.516 53.050 -0.387 0.000 0.935 196 N CB 1.314 39.616 38.487 -0.309 0.000 1.147 196 N HN 0.666 nan 8.380 nan 0.000 0.512 197 V N 1.042 120.800 119.914 -0.260 0.000 2.465 197 V HA 0.747 4.868 4.120 0.002 0.000 0.279 197 V C 0.197 176.205 176.094 -0.144 0.000 1.045 197 V CA -0.787 61.386 62.300 -0.210 0.000 0.938 197 V CB 1.063 32.761 31.823 -0.208 0.000 0.986 197 V HN 0.707 nan 8.190 nan 0.000 0.467 198 A N 3.532 126.275 122.820 -0.127 0.000 2.357 198 A HA 0.576 4.897 4.320 0.002 0.000 0.295 198 A C -0.688 176.859 177.584 -0.063 0.000 1.121 198 A CA -0.485 51.503 52.037 -0.083 0.000 0.742 198 A CB 0.697 19.651 19.000 -0.076 0.000 1.181 198 A HN 0.958 nan 8.150 nan 0.000 0.454 199 H N 5.202 124.180 119.070 -0.153 0.000 2.736 199 H HA 0.287 4.844 4.556 0.002 0.000 0.271 199 H C -2.257 173.014 175.328 -0.096 0.000 1.184 199 H CA -1.886 54.063 56.048 -0.164 0.000 1.378 199 H CB 1.594 31.251 29.762 -0.175 0.000 1.428 199 H HN 0.362 nan 8.280 nan 0.000 0.500 200 P HA -0.157 nan 4.420 nan 0.000 0.216 200 P C 1.443 178.554 177.300 -0.315 0.000 1.153 200 P CA 1.781 64.730 63.100 -0.252 0.000 0.858 200 P CB 0.166 31.747 31.700 -0.199 0.000 0.789 201 A N -0.089 122.394 122.820 -0.562 0.000 1.986 201 A HA -0.187 4.134 4.320 0.002 0.000 0.220 201 A C 2.047 179.526 177.584 -0.175 0.000 1.171 201 A CA 2.391 54.203 52.037 -0.374 0.000 0.640 201 A CB -1.287 17.469 19.000 -0.406 0.000 0.811 201 A HN 0.387 nan 8.150 nan 0.000 0.451 202 S N -2.915 112.698 115.700 -0.144 0.000 2.650 202 S HA 0.291 4.762 4.470 0.002 0.000 0.240 202 S C 0.288 174.898 174.600 0.016 0.000 1.007 202 S CA 0.184 58.410 58.200 0.044 0.000 0.984 202 S CB 0.333 63.660 63.200 0.212 0.000 0.910 202 S HN 0.345 nan 8.310 nan 0.000 0.509 203 K N 1.099 121.474 120.400 -0.043 0.000 3.117 203 K HA -0.107 4.213 4.320 0.002 0.000 0.269 203 K C -0.720 175.876 176.600 -0.007 0.000 1.098 203 K CA 0.821 57.089 56.287 -0.031 0.000 0.785 203 K CB -3.009 29.480 32.500 -0.018 0.000 1.242 203 K HN 0.575 nan 8.250 nan 0.000 0.491 204 T N 1.794 116.355 114.554 0.012 0.000 2.749 204 T HA 0.224 4.574 4.350 0.002 0.000 0.295 204 T C 0.233 174.928 174.700 -0.009 0.000 0.936 204 T CA -0.353 61.759 62.100 0.020 0.000 1.060 204 T CB 1.170 70.073 68.868 0.059 0.000 0.904 204 T HN -0.001 nan 8.240 nan 0.000 0.500 205 E N 3.438 123.629 120.200 -0.015 0.000 2.346 205 E HA 0.290 4.641 4.350 0.002 0.000 0.239 205 E C -1.006 175.577 176.600 -0.029 0.000 0.943 205 E CA -0.342 56.044 56.400 -0.023 0.000 0.751 205 E CB 1.591 31.285 29.700 -0.010 0.000 1.241 205 E HN 0.518 nan 8.360 nan 0.000 0.423 206 L N 4.315 125.504 121.223 -0.057 0.000 2.329 206 L HA 0.607 4.947 4.340 0.002 0.000 0.279 206 L C -0.561 176.247 176.870 -0.104 0.000 1.014 206 L CA -0.852 53.945 54.840 -0.071 0.000 0.814 206 L CB 1.355 43.361 42.059 -0.088 0.000 1.257 206 L HN 0.448 nan 8.230 nan 0.000 0.424 207 I N 2.540 123.058 120.570 -0.087 0.000 2.433 207 I HA 0.539 4.710 4.170 0.002 0.000 0.292 207 I C -1.325 174.726 176.117 -0.111 0.000 1.001 207 I CA -0.644 60.578 61.300 -0.131 0.000 1.119 207 I CB 1.682 39.635 38.000 -0.079 0.000 1.289 207 I HN 0.644 nan 8.210 nan 0.000 0.438 208 K N 6.788 127.095 120.400 -0.155 0.000 2.483 208 K HA 0.464 4.785 4.320 0.002 0.000 0.256 208 K C -1.011 175.556 176.600 -0.054 0.000 0.961 208 K CA -0.496 55.733 56.287 -0.097 0.000 0.873 208 K CB 1.118 33.545 32.500 -0.121 0.000 1.107 208 K HN 0.670 nan 8.250 nan 0.000 0.432 209 R N 4.719 125.225 120.500 0.010 0.000 2.296 209 R HA 0.230 4.571 4.340 0.002 0.000 0.323 209 R C -0.029 176.346 176.300 0.125 0.000 1.067 209 R CA -0.513 55.630 56.100 0.072 0.000 0.946 209 R CB 0.304 30.653 30.300 0.082 0.000 0.991 209 R HN 0.467 nan 8.270 nan 0.000 0.448 210 I N 3.961 124.642 120.570 0.185 0.000 2.416 210 I HA 0.102 4.273 4.170 0.002 0.000 0.288 210 I C 0.522 176.891 176.117 0.420 0.000 1.051 210 I CA 0.256 61.700 61.300 0.241 0.000 1.375 210 I CB 0.762 38.864 38.000 0.170 0.000 1.407 210 I HN 0.510 nan 8.210 nan 0.000 0.516 211 E N 7.159 127.583 120.200 0.373 0.000 2.288 211 E HA 0.511 4.862 4.350 0.002 0.000 0.268 211 E C -2.365 174.481 176.600 0.409 0.000 0.885 211 E CA -1.867 54.751 56.400 0.363 0.000 0.767 211 E CB 1.508 31.311 29.700 0.172 0.000 1.220 211 E HN 0.263 nan 8.360 nan 0.000 0.427 212 P HA 0.057 nan 4.420 nan 0.000 0.270 212 P C 0.159 177.547 177.300 0.146 0.000 1.227 212 P CA -0.078 63.149 63.100 0.211 0.000 0.788 212 P CB 0.745 32.373 31.700 -0.121 0.000 0.926 213 R N 0.000 120.579 120.500 0.131 0.000 2.786 213 R HA 0.000 4.341 4.340 0.002 0.000 0.208 213 R CA 0.000 56.152 56.100 0.086 0.000 0.921 213 R CB 0.000 30.348 30.300 0.080 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535