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 3aaz_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPT LVKPTQTLTL TcTFSGFSLR TSRVGVSWIR QPPGKALEWL DATA SEQUENCE AHIYWDDDKR YNPSLKSRLT ISKDTSKNQV VLTMTNMDPV DTATYYcARR DATA SEQUENCE GFYGRKYEVN HFDYWGQGTT VTVSSASTKG PSVFPLAPSS KSTSGGTAAL DATA SEQUENCE GcLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS DATA SEQUENCE LGTQTYIcNV NHKPSNTKVD KKVEPKSC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 1 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 1 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 2 V N 0.399 120.199 119.914 -0.190 0.000 2.686 2 V HA 0.940 5.060 4.120 -0.001 0.000 0.295 2 V C -0.359 175.575 176.094 -0.266 0.000 1.057 2 V CA 0.999 63.142 62.300 -0.262 0.000 1.012 2 V CB 1.312 32.827 31.823 -0.513 0.000 1.006 2 V HN 1.134 nan 8.190 nan 0.000 0.477 3 T N 4.329 118.834 114.554 -0.082 0.000 2.923 3 T HA 0.695 5.044 4.350 -0.001 0.000 0.311 3 T C -1.016 173.647 174.700 -0.060 0.000 1.183 3 T CA -0.878 61.200 62.100 -0.036 0.000 1.020 3 T CB 1.434 70.300 68.868 -0.002 0.000 1.165 3 T HN 0.937 nan 8.240 nan 0.000 0.482 4 L N 1.548 122.708 121.223 -0.104 0.000 2.381 4 L HA 0.749 5.089 4.340 -0.001 0.000 0.268 4 L C -0.412 176.352 176.870 -0.177 0.000 0.997 4 L CA -1.102 53.550 54.840 -0.313 0.000 0.818 4 L CB 2.270 44.073 42.059 -0.427 0.000 1.310 4 L HN 0.717 nan 8.230 nan 0.000 0.416 5 K N 1.978 122.256 120.400 -0.202 0.000 2.507 5 K HA 0.445 4.764 4.320 -0.001 0.000 0.251 5 K C -1.284 175.283 176.600 -0.056 0.000 0.943 5 K CA -0.572 55.666 56.287 -0.082 0.000 0.794 5 K CB 2.459 34.932 32.500 -0.045 0.000 1.188 5 K HN 0.599 nan 8.250 nan 0.000 0.428 6 E N 1.103 121.306 120.200 0.005 0.000 2.266 6 E HA 0.317 4.667 4.350 -0.001 0.000 0.277 6 E C -0.702 175.948 176.600 0.083 0.000 1.018 6 E CA -0.240 56.224 56.400 0.106 0.000 0.840 6 E CB 1.671 31.483 29.700 0.186 0.000 1.082 6 E HN 0.616 nan 8.360 nan 0.000 0.395 7 S N 0.418 116.179 115.700 0.100 0.000 2.671 7 S HA 0.957 5.426 4.470 -0.001 0.000 0.277 7 S C -0.021 174.590 174.600 0.019 0.000 1.165 7 S CA -0.342 57.882 58.200 0.039 0.000 0.822 7 S CB 2.017 65.229 63.200 0.020 0.000 1.150 7 S HN 0.867 nan 8.310 nan 0.000 0.479 8 G N 0.080 108.865 108.800 -0.025 0.000 2.362 8 G HA2 0.431 4.391 3.960 -0.001 0.000 0.288 8 G HA3 0.431 4.391 3.960 -0.001 0.000 0.288 8 G C -3.536 171.317 174.900 -0.078 0.000 1.305 8 G CA -0.757 44.305 45.100 -0.062 0.000 0.910 8 G HN 0.763 nan 8.290 nan 0.000 0.518 9 P HA 0.446 nan 4.420 nan 0.000 0.275 9 P C 0.415 177.652 177.300 -0.104 0.000 1.228 9 P CA 0.021 63.066 63.100 -0.091 0.000 0.786 9 P CB 1.337 32.984 31.700 -0.087 0.000 0.927 10 T N 0.906 115.405 114.554 -0.091 0.000 3.057 10 T HA 0.172 4.522 4.350 -0.001 0.000 0.254 10 T C 0.062 174.710 174.700 -0.087 0.000 1.094 10 T CA 0.400 62.443 62.100 -0.096 0.000 1.088 10 T CB -0.201 68.599 68.868 -0.113 0.000 0.934 10 T HN 0.133 nan 8.240 nan 0.000 0.497 11 L N 1.222 122.407 121.223 -0.065 0.000 2.436 11 L HA 0.770 5.110 4.340 -0.001 0.000 0.268 11 L C -1.526 175.333 176.870 -0.018 0.000 0.974 11 L CA -0.811 54.012 54.840 -0.028 0.000 0.826 11 L CB 2.162 44.225 42.059 0.007 0.000 1.291 11 L HN -0.155 nan 8.230 nan 0.000 0.406 12 V N 5.347 125.257 119.914 -0.008 0.000 2.623 12 V HA 0.519 4.639 4.120 -0.001 0.000 0.304 12 V C -0.550 175.552 176.094 0.012 0.000 1.054 12 V CA -0.662 61.627 62.300 -0.018 0.000 0.882 12 V CB 1.985 33.773 31.823 -0.059 0.000 1.002 12 V HN 0.827 nan 8.190 nan 0.000 0.424 13 K N 6.901 127.310 120.400 0.014 0.000 2.382 13 K HA 0.338 4.657 4.320 -0.001 0.000 0.275 13 K C -2.513 174.095 176.600 0.013 0.000 1.009 13 K CA -1.324 54.977 56.287 0.024 0.000 0.970 13 K CB 0.565 33.076 32.500 0.018 0.000 0.934 13 K HN 0.478 nan 8.250 nan 0.000 0.479 14 P HA -0.051 nan 4.420 nan 0.000 0.266 14 P C -0.083 177.218 177.300 0.002 0.000 1.195 14 P CA 0.522 63.630 63.100 0.013 0.000 0.768 14 P CB 0.687 32.398 31.700 0.018 0.000 0.838 15 T N -0.825 113.727 114.554 -0.004 0.000 7.113 15 T HA -0.171 4.179 4.350 -0.001 0.000 0.290 15 T C 0.483 175.172 174.700 -0.018 0.000 2.138 15 T CA 1.165 63.259 62.100 -0.010 0.000 3.555 15 T CB -1.262 67.602 68.868 -0.007 0.000 1.347 15 T HN 0.574 nan 8.240 nan 0.000 0.958 16 Q N 0.378 120.166 119.800 -0.020 0.000 2.189 16 Q HA 0.563 4.903 4.340 -0.001 0.000 0.193 16 Q C -0.026 175.946 176.000 -0.046 0.000 1.034 16 Q CA -0.220 55.565 55.803 -0.030 0.000 1.062 16 Q CB 0.715 29.437 28.738 -0.027 0.000 1.118 16 Q HN 0.211 nan 8.270 nan 0.000 0.569 17 T N 1.212 115.732 114.554 -0.057 0.000 2.823 17 T HA 0.432 4.781 4.350 -0.001 0.000 0.279 17 T C -1.199 173.440 174.700 -0.101 0.000 0.998 17 T CA -0.561 61.493 62.100 -0.076 0.000 0.994 17 T CB 0.715 69.542 68.868 -0.068 0.000 0.960 17 T HN 0.233 nan 8.240 nan 0.000 0.448 18 L N 4.581 125.719 121.223 -0.141 0.000 2.282 18 L HA 0.615 4.955 4.340 -0.001 0.000 0.288 18 L C 0.099 176.837 176.870 -0.219 0.000 1.033 18 L CA -0.110 54.612 54.840 -0.197 0.000 0.807 18 L CB 1.105 42.997 42.059 -0.278 0.000 1.209 18 L HN 0.731 nan 8.230 nan 0.000 0.423 19 T N 3.650 118.084 114.554 -0.199 0.000 2.788 19 T HA 0.656 5.006 4.350 -0.001 0.000 0.296 19 T C -0.483 174.080 174.700 -0.229 0.000 1.009 19 T CA -0.699 61.284 62.100 -0.196 0.000 0.949 19 T CB 0.890 69.686 68.868 -0.120 0.000 0.946 19 T HN 0.297 nan 8.240 nan 0.000 0.453 20 L N 2.743 123.761 121.223 -0.341 0.000 2.330 20 L HA 0.754 5.094 4.340 -0.001 0.000 0.271 20 L C 0.434 177.231 176.870 -0.122 0.000 1.013 20 L CA -0.318 54.325 54.840 -0.329 0.000 0.816 20 L CB 2.069 43.700 42.059 -0.713 0.000 1.287 20 L HN 0.829 nan 8.230 nan 0.000 0.435 21 T N 0.652 115.284 114.554 0.129 0.000 2.876 21 T HA 0.402 4.751 4.350 -0.001 0.000 0.289 21 T C -1.183 173.759 174.700 0.402 0.000 1.014 21 T CA -0.361 61.904 62.100 0.275 0.000 0.986 21 T CB 1.604 70.551 68.868 0.132 0.000 1.021 21 T HN 0.638 nan 8.240 nan 0.000 0.458 22 c N 3.761 122.576 118.600 0.359 0.000 2.356 22 c HA 0.663 5.232 4.570 -0.001 0.000 0.324 22 c C 0.181 174.291 174.090 0.034 0.000 1.167 22 c CA -0.266 56.103 56.329 0.067 0.000 1.420 22 c CB -0.998 41.409 42.510 -0.171 0.000 2.036 22 c HN 0.937 nan 8.230 nan 0.000 0.435 23 T N 6.008 120.528 114.554 -0.056 0.000 2.837 23 T HA 0.584 4.934 4.350 -0.001 0.000 0.285 23 T C -0.696 173.913 174.700 -0.152 0.000 0.984 23 T CA 0.116 62.225 62.100 0.014 0.000 1.049 23 T CB 0.604 69.483 68.868 0.019 0.000 0.947 23 T HN 0.491 nan 8.240 nan 0.000 0.472 24 F N 1.160 121.078 119.950 -0.053 0.000 2.507 24 F HA 0.657 5.183 4.527 -0.001 0.000 0.327 24 F C 0.744 176.485 175.800 -0.099 0.000 1.068 24 F CA -0.709 57.253 58.000 -0.064 0.000 0.965 24 F CB 1.939 40.816 39.000 -0.205 0.000 1.192 24 F HN 0.452 nan 8.300 nan 0.000 0.476 25 S N -0.413 115.364 115.700 0.127 0.000 2.595 25 S HA 0.647 5.117 4.470 -0.001 0.000 0.281 25 S C 0.326 175.019 174.600 0.154 0.000 1.117 25 S CA -0.341 57.901 58.200 0.071 0.000 0.873 25 S CB 1.726 64.949 63.200 0.037 0.000 1.108 25 S HN 1.168 nan 8.310 nan 0.000 0.477 26 G N 0.485 109.352 108.800 0.112 0.000 2.217 26 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.246 26 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.246 26 G C -0.207 174.849 174.900 0.261 0.000 0.990 26 G CA 0.682 45.871 45.100 0.149 0.000 0.627 26 G HN 1.457 nan 8.290 nan 0.000 0.522 27 F N -1.216 118.731 119.950 -0.004 0.000 2.817 27 F HA 0.834 5.361 4.527 -0.000 0.000 0.317 27 F C -0.683 175.111 175.800 -0.010 0.000 1.168 27 F CA -1.325 56.664 58.000 -0.017 0.000 0.911 27 F CB 1.195 40.176 39.000 -0.033 0.000 1.337 27 F HN 0.437 nan 8.300 nan 0.000 0.464 28 S N 1.841 117.369 115.700 -0.286 0.000 2.640 28 S HA 0.656 5.126 4.470 -0.001 0.000 0.320 28 S C -0.937 173.445 174.600 -0.363 0.000 1.097 28 S CA -0.630 57.348 58.200 -0.370 0.000 1.092 28 S CB 0.132 63.248 63.200 -0.141 0.000 0.988 28 S HN 0.730 nan 8.310 nan 0.000 0.470 29 L N 5.408 126.285 121.223 -0.577 0.000 2.453 29 L HA 0.453 4.792 4.340 -0.001 0.000 0.272 29 L C 1.549 178.322 176.870 -0.162 0.000 1.182 29 L CA -0.126 54.533 54.840 -0.302 0.000 0.858 29 L CB 0.268 42.082 42.059 -0.408 0.000 1.120 29 L HN 0.818 nan 8.230 nan 0.000 0.474 30 R N 0.541 121.007 120.500 -0.057 0.000 1.981 30 R HA -0.116 4.224 4.340 -0.001 0.000 0.361 30 R C 0.808 177.102 176.300 -0.010 0.000 0.220 30 R CA 1.184 57.268 56.100 -0.027 0.000 1.427 30 R CB -0.874 29.394 30.300 -0.054 0.000 1.802 30 R HN 0.727 nan 8.270 nan 0.000 0.195 31 T N -0.436 114.110 114.554 -0.013 0.000 3.080 31 T HA 0.153 4.502 4.350 -0.001 0.000 0.280 31 T C 0.087 174.777 174.700 -0.015 0.000 0.926 31 T CA 0.702 62.791 62.100 -0.018 0.000 0.883 31 T CB 0.632 69.491 68.868 -0.015 0.000 1.194 31 T HN 0.325 nan 8.240 nan 0.000 0.541 32 S N 0.702 116.424 115.700 0.037 0.000 2.651 32 S HA 0.510 4.979 4.470 -0.001 0.000 0.291 32 S C 0.747 175.352 174.600 0.009 0.000 1.141 32 S CA -0.768 57.474 58.200 0.070 0.000 1.027 32 S CB 1.323 64.663 63.200 0.234 0.000 1.043 32 S HN -0.041 nan 8.310 nan 0.000 0.530 33 R N 1.094 121.575 120.500 -0.031 0.000 2.310 33 R HA 0.158 4.498 4.340 -0.001 0.000 0.202 33 R C 0.686 177.218 176.300 0.386 0.000 0.933 33 R CA 0.210 56.242 56.100 -0.114 0.000 1.054 33 R CB -1.323 28.646 30.300 -0.551 0.000 0.985 33 R HN 0.685 nan 8.270 nan 0.000 0.489 34 V N -1.163 118.953 119.914 0.337 0.000 2.843 34 V HA 0.542 4.662 4.120 -0.001 0.000 0.305 34 V C 0.706 176.935 176.094 0.225 0.000 1.065 34 V CA -0.653 61.815 62.300 0.279 0.000 1.116 34 V CB 0.995 32.862 31.823 0.073 0.000 0.968 34 V HN 0.147 nan 8.190 nan 0.000 0.487 35 G N 2.581 111.454 108.800 0.122 0.000 2.504 35 G HA2 0.581 4.541 3.960 -0.001 0.000 0.288 35 G HA3 0.581 4.541 3.960 -0.001 0.000 0.288 35 G C -0.918 173.841 174.900 -0.235 0.000 1.182 35 G CA -0.631 44.417 45.100 -0.086 0.000 0.894 35 G HN 1.200 nan 8.290 nan 0.000 0.521 36 V N 0.236 119.851 119.914 -0.498 0.000 2.668 36 V HA 0.485 4.605 4.120 -0.001 0.000 0.304 36 V C -0.108 175.832 176.094 -0.258 0.000 1.071 36 V CA -0.688 61.495 62.300 -0.195 0.000 0.894 36 V CB 1.801 33.609 31.823 -0.024 0.000 1.008 36 V HN 0.791 nan 8.190 nan 0.000 0.425 37 S N 2.674 118.427 115.700 0.087 0.000 2.638 37 S HA 0.679 5.149 4.470 -0.001 0.000 0.298 37 S C -1.315 173.213 174.600 -0.121 0.000 1.111 37 S CA -0.472 57.844 58.200 0.194 0.000 1.027 37 S CB 1.381 64.921 63.200 0.567 0.000 1.064 37 S HN 0.611 nan 8.310 nan 0.000 0.525 38 W N 1.552 122.819 121.300 -0.055 0.000 2.529 38 W HA 0.682 5.342 4.660 -0.001 0.000 0.321 38 W C -0.812 175.623 176.519 -0.141 0.000 1.047 38 W CA -0.354 56.949 57.345 -0.070 0.000 1.216 38 W CB 0.846 30.289 29.460 -0.029 0.000 1.357 38 W HN 0.344 nan 8.180 nan 0.000 0.489 39 I N 3.414 124.090 120.570 0.177 0.000 2.730 39 I HA 0.541 4.711 4.170 -0.001 0.000 0.298 39 I C -0.316 175.924 176.117 0.205 0.000 1.089 39 I CA -1.187 60.186 61.300 0.122 0.000 1.041 39 I CB 2.099 40.114 38.000 0.024 0.000 1.235 39 I HN 0.393 nan 8.210 nan 0.000 0.423 40 R N 3.621 124.151 120.500 0.050 0.000 2.795 40 R HA 0.769 5.109 4.340 -0.001 0.000 0.275 40 R C -1.363 174.935 176.300 -0.004 0.000 0.981 40 R CA -0.926 55.075 56.100 -0.165 0.000 0.917 40 R CB 1.988 31.783 30.300 -0.841 0.000 1.202 40 R HN 0.628 nan 8.270 nan 0.000 0.469 41 Q N 2.330 122.138 119.800 0.013 0.000 2.294 41 Q HA 0.413 4.753 4.340 -0.001 0.000 0.264 41 Q C -2.596 173.415 176.000 0.018 0.000 0.992 41 Q CA -2.240 53.608 55.803 0.075 0.000 0.747 41 Q CB 2.593 31.460 28.738 0.215 0.000 1.262 41 Q HN 0.467 nan 8.270 nan 0.000 0.452 42 P HA 0.218 nan 4.420 nan 0.000 0.274 42 P C -2.616 174.712 177.300 0.045 0.000 1.231 42 P CA -1.370 61.744 63.100 0.024 0.000 0.790 42 P CB 0.040 31.756 31.700 0.027 0.000 0.951 43 P HA 0.073 nan 4.420 nan 0.000 0.265 43 P C 0.994 178.325 177.300 0.052 0.000 1.193 43 P CA 1.118 64.251 63.100 0.055 0.000 0.765 43 P CB -0.057 31.678 31.700 0.058 0.000 0.823 44 G N 1.095 109.924 108.800 0.049 0.000 2.168 44 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.263 44 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.263 44 G C 0.265 175.187 174.900 0.037 0.000 0.977 44 G CA 0.175 45.300 45.100 0.042 0.000 0.659 44 G HN 0.498 nan 8.290 nan 0.000 0.533 45 K N -0.047 120.377 120.400 0.040 0.000 2.280 45 K HA 0.851 5.170 4.320 -0.001 0.000 0.234 45 K C 0.677 177.298 176.600 0.036 0.000 1.028 45 K CA -0.046 56.263 56.287 0.036 0.000 0.882 45 K CB 1.342 33.863 32.500 0.036 0.000 1.194 45 K HN 0.554 nan 8.250 nan 0.000 0.458 46 A N 0.757 123.598 122.820 0.033 0.000 2.296 46 A HA 0.415 4.734 4.320 -0.001 0.000 0.264 46 A C 0.017 177.631 177.584 0.051 0.000 1.097 46 A CA -0.426 51.631 52.037 0.034 0.000 0.811 46 A CB -0.126 18.892 19.000 0.030 0.000 1.072 46 A HN 0.540 nan 8.150 nan 0.000 0.495 47 L N 0.524 121.782 121.223 0.059 0.000 2.426 47 L HA 0.304 4.643 4.340 -0.001 0.000 0.271 47 L C 0.665 177.597 176.870 0.105 0.000 1.169 47 L CA 0.305 55.206 54.840 0.100 0.000 0.836 47 L CB 0.354 42.487 42.059 0.124 0.000 1.112 47 L HN 0.822 nan 8.230 nan 0.000 0.465 48 E N 2.122 122.389 120.200 0.111 0.000 2.218 48 E HA 0.152 4.501 4.350 -0.001 0.000 0.263 48 E C -1.510 175.191 176.600 0.167 0.000 0.879 48 E CA -0.831 55.644 56.400 0.125 0.000 0.762 48 E CB 1.145 30.888 29.700 0.071 0.000 1.166 48 E HN 0.481 nan 8.360 nan 0.000 0.415 49 W N 6.347 127.667 121.300 0.033 0.000 2.216 49 W HA 0.199 4.859 4.660 0.000 0.000 0.326 49 W C -0.453 176.115 176.519 0.081 0.000 1.319 49 W CA -0.070 57.295 57.345 0.033 0.000 1.213 49 W CB 0.623 30.086 29.460 0.005 0.000 1.171 49 W HN 0.654 nan 8.180 nan 0.000 0.557 50 L N 4.142 124.889 121.223 -0.793 0.000 2.515 50 L HA 0.526 4.865 4.340 -0.001 0.000 0.202 50 L C 0.654 176.915 176.870 -1.014 0.000 1.056 50 L CA 0.319 54.787 54.840 -0.619 0.000 0.847 50 L CB -0.333 41.612 42.059 -0.191 0.000 1.131 50 L HN 0.542 nan 8.230 nan 0.000 0.484 51 A N -1.198 120.836 122.820 -1.310 0.000 2.590 51 A HA 0.582 4.902 4.320 -0.001 0.000 0.294 51 A C -1.961 175.532 177.584 -0.152 0.000 1.046 51 A CA -0.381 51.246 52.037 -0.682 0.000 0.684 51 A CB 0.997 19.890 19.000 -0.178 0.000 1.279 51 A HN 0.271 nan 8.150 nan 0.000 0.415 52 H N 0.073 119.158 119.070 0.025 0.000 2.851 52 H HA 0.805 5.361 4.556 -0.000 0.000 0.372 52 H C -1.617 173.616 175.328 -0.159 0.000 1.158 52 H CA -0.502 55.605 56.048 0.099 0.000 1.159 52 H CB 1.478 31.386 29.762 0.244 0.000 1.757 52 H HN 0.821 nan 8.280 nan 0.000 0.546 53 I N 5.214 125.427 120.570 -0.596 0.000 2.533 53 I HA 0.309 4.478 4.170 -0.001 0.000 0.290 53 I C -1.266 174.588 176.117 -0.438 0.000 1.056 53 I CA -0.621 60.476 61.300 -0.337 0.000 1.057 53 I CB 0.747 38.664 38.000 -0.138 0.000 1.240 53 I HN 0.621 nan 8.210 nan 0.000 0.423 54 Y N 5.690 125.964 120.300 -0.043 0.000 2.418 54 Y HA 0.181 4.730 4.550 -0.001 0.000 0.327 54 Y C 1.224 177.095 175.900 -0.048 0.000 1.309 54 Y CA -0.247 57.858 58.100 0.009 0.000 1.423 54 Y CB 0.200 38.657 38.460 -0.006 0.000 1.423 54 Y HN 0.620 nan 8.280 nan 0.000 0.532 55 W N 0.757 122.189 121.300 0.221 0.000 2.392 55 W HA -0.129 4.530 4.660 -0.001 0.000 0.279 55 W C 0.247 176.803 176.519 0.063 0.000 1.225 55 W CA 1.526 58.928 57.345 0.094 0.000 1.233 55 W CB -0.460 29.043 29.460 0.073 0.000 1.122 55 W HN 0.695 nan 8.180 nan 0.000 0.561 56 D N -1.026 118.860 120.400 -0.857 0.000 2.360 56 D HA -0.052 4.588 4.640 -0.001 0.000 0.210 56 D C 0.806 176.870 176.300 -0.393 0.000 1.047 56 D CA 0.683 54.053 54.000 -1.051 0.000 0.854 56 D CB -0.704 39.039 40.800 -1.762 0.000 0.936 56 D HN 0.079 nan 8.370 nan 0.000 0.514 57 D N -0.222 120.054 120.400 -0.206 0.000 2.895 57 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 57 D C -0.666 175.617 176.300 -0.030 0.000 0.971 57 D CA 0.329 54.288 54.000 -0.069 0.000 0.997 57 D CB -1.143 39.628 40.800 -0.048 0.000 1.049 57 D HN 0.270 nan 8.370 nan 0.000 0.450 58 D N 1.005 121.377 120.400 -0.046 0.000 2.400 58 D HA 0.262 4.902 4.640 -0.001 0.000 0.238 58 D C 0.086 176.523 176.300 0.228 0.000 1.157 58 D CA 0.838 54.866 54.000 0.046 0.000 0.889 58 D CB 0.584 41.327 40.800 -0.096 0.000 1.199 58 D HN 0.164 nan 8.370 nan 0.000 0.436 59 K N 2.004 122.513 120.400 0.181 0.000 2.527 59 K HA 0.537 4.857 4.320 -0.001 0.000 0.260 59 K C -0.494 176.131 176.600 0.042 0.000 0.937 59 K CA -0.961 55.355 56.287 0.050 0.000 0.826 59 K CB 2.300 34.699 32.500 -0.168 0.000 1.359 59 K HN 0.169 nan 8.250 nan 0.000 0.434 60 R N 1.321 121.817 120.500 -0.008 0.000 2.854 60 R HA 0.541 4.881 4.340 -0.001 0.000 0.271 60 R C -1.232 175.048 176.300 -0.032 0.000 0.994 60 R CA -0.902 55.287 56.100 0.147 0.000 0.945 60 R CB 1.338 31.879 30.300 0.402 0.000 1.194 60 R HN 0.599 nan 8.270 nan 0.000 0.476 61 Y N -0.474 120.025 120.300 0.332 0.000 2.504 61 Y HA 0.216 4.766 4.550 -0.001 0.000 0.344 61 Y C 0.408 176.406 175.900 0.164 0.000 1.023 61 Y CA -0.884 57.258 58.100 0.069 0.000 1.020 61 Y CB 1.608 40.093 38.460 0.042 0.000 1.282 61 Y HN 0.456 nan 8.280 nan 0.000 0.454 62 N N 4.954 123.724 118.700 0.116 0.000 2.417 62 N HA -0.016 4.724 4.740 -0.001 0.000 0.272 62 N C -1.829 173.800 175.510 0.198 0.000 1.304 62 N CA -0.634 52.568 53.050 0.253 0.000 0.906 62 N CB 1.071 39.620 38.487 0.104 0.000 1.135 62 N HN 0.367 nan 8.380 nan 0.000 0.483 63 P HA -0.180 nan 4.420 nan 0.000 0.218 63 P C 1.062 178.415 177.300 0.088 0.000 1.152 63 P CA 1.510 64.694 63.100 0.141 0.000 0.857 63 P CB 0.007 31.785 31.700 0.131 0.000 0.787 64 S N -2.477 113.274 115.700 0.086 0.000 2.593 64 S HA 0.115 4.584 4.470 -0.001 0.000 0.217 64 S C 1.375 175.995 174.600 0.034 0.000 0.966 64 S CA 0.208 58.442 58.200 0.056 0.000 0.914 64 S CB -0.803 62.433 63.200 0.059 0.000 0.776 64 S HN 0.109 nan 8.310 nan 0.000 0.523 65 L N -0.370 120.870 121.223 0.028 0.000 3.217 65 L HA 0.397 4.736 4.340 -0.001 0.000 0.288 65 L C 1.962 178.800 176.870 -0.053 0.000 1.202 65 L CA -0.184 54.653 54.840 -0.005 0.000 1.027 65 L CB 0.047 42.107 42.059 0.002 0.000 1.427 65 L HN 0.101 nan 8.230 nan 0.000 0.600 66 K N 1.269 121.638 120.400 -0.052 0.000 2.071 66 K HA -0.314 4.005 4.320 -0.001 0.000 0.217 66 K C 2.195 178.643 176.600 -0.253 0.000 1.054 66 K CA 2.415 58.596 56.287 -0.175 0.000 0.937 66 K CB -0.112 32.347 32.500 -0.067 0.000 0.719 66 K HN 0.400 nan 8.250 nan 0.000 0.454 67 S N 0.464 116.082 115.700 -0.137 0.000 2.442 67 S HA -0.135 4.335 4.470 -0.001 0.000 0.236 67 S C 1.523 176.048 174.600 -0.125 0.000 1.007 67 S CA 1.064 59.192 58.200 -0.120 0.000 0.965 67 S CB -0.341 62.819 63.200 -0.066 0.000 0.773 67 S HN 0.456 nan 8.310 nan 0.000 0.504 68 R N 0.045 120.472 120.500 -0.123 0.000 2.397 68 R HA 0.472 4.812 4.340 -0.001 0.000 0.241 68 R C -0.203 176.018 176.300 -0.132 0.000 0.914 68 R CA -0.199 55.837 56.100 -0.106 0.000 1.071 68 R CB -0.098 30.162 30.300 -0.067 0.000 1.116 68 R HN 0.346 nan 8.270 nan 0.000 0.524 69 L N 1.419 122.520 121.223 -0.202 0.000 2.325 69 L HA 0.449 4.789 4.340 -0.001 0.000 0.278 69 L C -0.511 176.227 176.870 -0.220 0.000 1.023 69 L CA -0.537 54.195 54.840 -0.180 0.000 0.811 69 L CB 2.310 44.315 42.059 -0.090 0.000 1.249 69 L HN -0.081 nan 8.230 nan 0.000 0.431 70 T N 3.603 118.133 114.554 -0.039 0.000 2.881 70 T HA 0.483 4.832 4.350 -0.001 0.000 0.291 70 T C -0.687 174.107 174.700 0.158 0.000 0.990 70 T CA -0.290 61.862 62.100 0.087 0.000 0.976 70 T CB 1.756 70.632 68.868 0.013 0.000 0.970 70 T HN 0.361 nan 8.240 nan 0.000 0.438 71 I N 3.533 124.275 120.570 0.286 0.000 2.412 71 I HA 0.706 4.875 4.170 -0.001 0.000 0.296 71 I C -0.089 176.102 176.117 0.123 0.000 0.987 71 I CA -0.021 61.373 61.300 0.157 0.000 1.180 71 I CB 0.944 39.014 38.000 0.117 0.000 1.340 71 I HN 0.827 nan 8.210 nan 0.000 0.455 72 S N 5.905 121.670 115.700 0.109 0.000 2.671 72 S HA 0.627 5.097 4.470 -0.001 0.000 0.277 72 S C -1.072 173.581 174.600 0.088 0.000 1.165 72 S CA -0.946 57.303 58.200 0.083 0.000 0.822 72 S CB 1.977 65.214 63.200 0.063 0.000 1.150 72 S HN 0.667 nan 8.310 nan 0.000 0.479 73 K N -0.254 120.182 120.400 0.060 0.000 2.375 73 K HA 0.570 4.890 4.320 -0.001 0.000 0.249 73 K C -2.175 174.449 176.600 0.039 0.000 0.942 73 K CA -0.422 55.896 56.287 0.051 0.000 0.806 73 K CB 1.760 34.275 32.500 0.025 0.000 1.227 73 K HN 0.669 nan 8.250 nan 0.000 0.430 74 D N 2.207 122.629 120.400 0.037 0.000 2.346 74 D HA 0.081 4.720 4.640 -0.001 0.000 0.255 74 D C 0.302 176.606 176.300 0.006 0.000 1.276 74 D CA -0.326 53.688 54.000 0.024 0.000 0.941 74 D CB 1.335 42.155 40.800 0.033 0.000 1.199 74 D HN 0.654 nan 8.370 nan 0.000 0.537 75 T N -0.762 113.787 114.554 -0.009 0.000 3.085 75 T HA -0.079 4.271 4.350 -0.001 0.000 0.263 75 T C 1.622 176.301 174.700 -0.035 0.000 1.127 75 T CA 1.037 63.116 62.100 -0.035 0.000 1.103 75 T CB -0.014 68.836 68.868 -0.030 0.000 0.921 75 T HN 0.188 nan 8.240 nan 0.000 0.510 76 S N 1.002 116.692 115.700 -0.016 0.000 2.470 76 S HA 0.174 4.644 4.470 -0.001 0.000 0.225 76 S C 1.687 176.279 174.600 -0.014 0.000 1.006 76 S CA -0.150 58.041 58.200 -0.016 0.000 0.934 76 S CB -0.240 62.956 63.200 -0.007 0.000 0.778 76 S HN 0.518 nan 8.310 nan 0.000 0.517 77 K N 0.783 121.179 120.400 -0.006 0.000 2.387 77 K HA 0.251 4.570 4.320 -0.001 0.000 0.203 77 K C -0.082 176.523 176.600 0.009 0.000 1.030 77 K CA -0.089 56.200 56.287 0.004 0.000 1.099 77 K CB 0.068 32.578 32.500 0.017 0.000 0.863 77 K HN 0.241 nan 8.250 nan 0.000 0.529 78 N N 2.655 121.344 118.700 -0.019 0.000 2.708 78 N HA -0.191 4.549 4.740 -0.001 0.000 0.249 78 N C -1.084 174.470 175.510 0.073 0.000 1.097 78 N CA 0.964 53.988 53.050 -0.044 0.000 0.710 78 N CB -0.794 37.647 38.487 -0.077 0.000 1.032 78 N HN 0.410 nan 8.380 nan 0.000 0.551 79 Q N -1.258 118.598 119.800 0.093 0.000 2.306 79 Q HA 0.763 5.103 4.340 -0.001 0.000 0.269 79 Q C -0.563 175.554 176.000 0.195 0.000 1.053 79 Q CA -0.993 54.931 55.803 0.201 0.000 0.879 79 Q CB 2.100 30.929 28.738 0.152 0.000 1.344 79 Q HN 0.018 nan 8.270 nan 0.000 0.464 80 V N 1.175 121.276 119.914 0.311 0.000 2.686 80 V HA 0.408 4.528 4.120 -0.001 0.000 0.306 80 V C -0.820 175.513 176.094 0.399 0.000 1.065 80 V CA -0.685 61.796 62.300 0.301 0.000 0.894 80 V CB 2.063 34.075 31.823 0.315 0.000 1.004 80 V HN 0.506 nan 8.190 nan 0.000 0.424 81 V N 5.416 125.502 119.914 0.287 0.000 2.667 81 V HA 0.611 4.730 4.120 -0.001 0.000 0.308 81 V C -0.652 175.481 176.094 0.065 0.000 1.048 81 V CA -0.765 61.645 62.300 0.183 0.000 0.928 81 V CB 1.992 33.861 31.823 0.077 0.000 1.004 81 V HN 0.658 nan 8.190 nan 0.000 0.444 82 L N 3.222 124.290 121.223 -0.257 0.000 2.356 82 L HA 0.748 5.088 4.340 -0.001 0.000 0.277 82 L C -0.174 176.489 176.870 -0.344 0.000 0.996 82 L CA 0.421 54.981 54.840 -0.466 0.000 0.822 82 L CB 2.227 43.567 42.059 -1.198 0.000 1.256 82 L HN 0.753 nan 8.230 nan 0.000 0.413 83 T N 5.969 120.397 114.554 -0.210 0.000 2.807 83 T HA 0.583 4.933 4.350 -0.001 0.000 0.279 83 T C -0.660 173.941 174.700 -0.166 0.000 0.993 83 T CA -0.273 61.724 62.100 -0.173 0.000 0.970 83 T CB 1.199 70.004 68.868 -0.104 0.000 0.950 83 T HN 0.649 nan 8.240 nan 0.000 0.441 84 M N 3.919 123.415 119.600 -0.173 0.000 2.124 84 M HA 0.372 4.851 4.480 -0.001 0.000 0.280 84 M C -0.137 176.096 176.300 -0.111 0.000 0.954 84 M CA -0.548 54.668 55.300 -0.140 0.000 0.958 84 M CB 1.327 33.835 32.600 -0.154 0.000 1.611 84 M HN 0.791 nan 8.290 nan 0.000 0.449 85 T N 0.794 115.296 114.554 -0.087 0.000 2.902 85 T HA 0.480 4.830 4.350 -0.001 0.000 0.280 85 T C 0.217 174.885 174.700 -0.053 0.000 0.992 85 T CA -0.344 61.715 62.100 -0.069 0.000 1.015 85 T CB 0.656 69.487 68.868 -0.062 0.000 1.044 85 T HN 0.863 nan 8.240 nan 0.000 0.520 86 N N 0.570 119.245 118.700 -0.042 0.000 2.696 86 N HA -0.123 4.617 4.740 -0.001 0.000 0.256 86 N C -0.191 175.306 175.510 -0.022 0.000 1.031 86 N CA 0.238 53.271 53.050 -0.028 0.000 0.730 86 N CB -1.113 37.359 38.487 -0.024 0.000 0.894 86 N HN 0.573 nan 8.380 nan 0.000 0.544 87 M N 0.435 120.018 119.600 -0.028 0.000 2.252 87 M HA 0.083 4.563 4.480 -0.001 0.000 0.329 87 M C 0.669 176.972 176.300 0.004 0.000 1.101 87 M CA 0.676 55.966 55.300 -0.016 0.000 1.117 87 M CB 0.096 32.676 32.600 -0.032 0.000 1.563 87 M HN 0.316 nan 8.290 nan 0.000 0.445 88 D N 2.665 123.077 120.400 0.021 0.000 2.671 88 D HA 0.454 5.093 4.640 -0.001 0.000 0.232 88 D C -2.165 174.162 176.300 0.046 0.000 1.114 88 D CA -1.654 52.363 54.000 0.029 0.000 0.858 88 D CB 2.203 43.019 40.800 0.027 0.000 1.544 88 D HN 0.113 nan 8.370 nan 0.000 0.471 89 P HA -0.180 nan 4.420 nan 0.000 0.217 89 P C 1.378 178.719 177.300 0.069 0.000 1.148 89 P CA 0.617 63.755 63.100 0.063 0.000 0.834 89 P CB 0.222 31.955 31.700 0.056 0.000 0.783 90 V N -0.081 119.868 119.914 0.058 0.000 3.241 90 V HA -0.147 3.973 4.120 -0.001 0.000 0.269 90 V C 1.056 177.193 176.094 0.073 0.000 1.151 90 V CA 1.765 64.100 62.300 0.059 0.000 1.158 90 V CB -0.949 30.902 31.823 0.046 0.000 0.764 90 V HN 0.111 nan 8.190 nan 0.000 0.508 91 D N -0.791 119.665 120.400 0.092 0.000 2.349 91 D HA 0.057 4.697 4.640 -0.001 0.000 0.214 91 D C 0.878 177.302 176.300 0.207 0.000 1.063 91 D CA 0.166 54.255 54.000 0.148 0.000 0.847 91 D CB 0.175 41.063 40.800 0.146 0.000 0.933 91 D HN 0.346 nan 8.370 nan 0.000 0.513 92 T N 1.704 116.346 114.554 0.146 0.000 2.831 92 T HA 0.371 4.720 4.350 -0.001 0.000 0.291 92 T C 0.221 175.015 174.700 0.156 0.000 0.981 92 T CA 0.174 62.365 62.100 0.153 0.000 1.174 92 T CB 0.659 69.597 68.868 0.117 0.000 0.929 92 T HN 0.165 nan 8.240 nan 0.000 0.532 93 A N 3.436 126.387 122.820 0.219 0.000 2.515 93 A HA 0.646 4.965 4.320 -0.001 0.000 0.292 93 A C -0.312 177.357 177.584 0.141 0.000 1.065 93 A CA -1.018 51.078 52.037 0.099 0.000 0.641 93 A CB 0.857 19.780 19.000 -0.127 0.000 1.306 93 A HN 0.545 nan 8.150 nan 0.000 0.441 94 T N 1.289 115.853 114.554 0.016 0.000 2.817 94 T HA 0.544 4.894 4.350 -0.001 0.000 0.293 94 T C -1.073 173.560 174.700 -0.112 0.000 0.964 94 T CA 0.696 62.767 62.100 -0.048 0.000 1.085 94 T CB -0.116 68.648 68.868 -0.173 0.000 0.921 94 T HN 0.326 nan 8.240 nan 0.000 0.502 95 Y N 1.867 122.088 120.300 -0.132 0.000 2.335 95 Y HA 0.486 5.036 4.550 -0.000 0.000 0.338 95 Y C -0.409 175.518 175.900 0.044 0.000 0.977 95 Y CA -1.078 57.067 58.100 0.074 0.000 1.114 95 Y CB 1.149 39.696 38.460 0.146 0.000 1.182 95 Y HN 0.584 nan 8.280 nan 0.000 0.463 96 Y N 1.784 122.303 120.300 0.364 0.000 2.429 96 Y HA 0.528 5.078 4.550 -0.000 0.000 0.342 96 Y C 0.076 175.844 175.900 -0.221 0.000 1.004 96 Y CA -1.377 56.817 58.100 0.156 0.000 1.075 96 Y CB 1.342 39.962 38.460 0.266 0.000 1.214 96 Y HN 0.668 nan 8.280 nan 0.000 0.455 97 c N 0.719 119.050 118.600 -0.448 0.000 2.366 97 c HA 1.000 5.570 4.570 -0.001 0.000 0.345 97 c C -0.018 173.771 174.090 -0.502 0.000 1.209 97 c CA -0.816 55.000 56.329 -0.856 0.000 2.050 97 c CB 0.106 41.842 42.510 -1.290 0.000 2.359 97 c HN 0.982 nan 8.230 nan 0.000 0.527 98 A N 2.960 125.482 122.820 -0.496 0.000 2.449 98 A HA 0.817 5.137 4.320 -0.001 0.000 0.302 98 A C -0.546 177.099 177.584 0.101 0.000 1.048 98 A CA -0.626 51.160 52.037 -0.418 0.000 0.708 98 A CB 1.077 19.324 19.000 -1.254 0.000 1.274 98 A HN 1.009 nan 8.150 nan 0.000 0.410 99 R N 1.008 121.652 120.500 0.240 0.000 2.428 99 R HA 0.502 4.841 4.340 -0.001 0.000 0.294 99 R C -0.336 176.011 176.300 0.078 0.000 1.000 99 R CA -0.551 55.691 56.100 0.238 0.000 0.960 99 R CB 0.842 31.327 30.300 0.309 0.000 1.076 99 R HN 0.745 nan 8.270 nan 0.000 0.475 100 R N 2.499 122.820 120.500 -0.299 0.000 2.247 100 R HA 0.307 4.647 4.340 -0.001 0.000 0.329 100 R C -0.602 175.456 176.300 -0.404 0.000 1.014 100 R CA -0.217 55.487 56.100 -0.661 0.000 0.907 100 R CB 1.166 30.884 30.300 -0.971 0.000 1.146 100 R HN 0.801 nan 8.270 nan 0.000 0.499 101 G N 2.495 111.077 108.800 -0.363 0.000 2.488 101 G HA2 0.443 4.403 3.960 -0.001 0.000 0.318 101 G HA3 0.443 4.403 3.960 -0.001 0.000 0.318 101 G C -1.171 173.428 174.900 -0.501 0.000 1.188 101 G CA -0.465 44.419 45.100 -0.361 0.000 0.944 101 G HN 0.402 nan 8.290 nan 0.000 0.495 102 F N -0.933 118.791 119.950 -0.377 0.000 2.522 102 F HA 0.650 5.177 4.527 -0.001 0.000 0.324 102 F C -0.728 174.751 175.800 -0.534 0.000 1.077 102 F CA -0.357 57.506 58.000 -0.228 0.000 0.944 102 F CB 2.468 41.478 39.000 0.017 0.000 1.175 102 F HN 0.288 nan 8.300 nan 0.000 0.468 103 Y N 0.357 120.710 120.300 0.088 0.000 2.441 103 Y HA 0.610 5.159 4.550 -0.000 0.000 0.334 103 Y C 0.148 176.039 175.900 -0.015 0.000 1.061 103 Y CA -1.271 56.826 58.100 -0.006 0.000 1.032 103 Y CB 2.292 40.755 38.460 0.004 0.000 1.266 103 Y HN 0.829 nan 8.280 nan 0.000 0.441 104 G N 1.997 110.832 108.800 0.057 0.000 2.674 104 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.686 104 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.686 104 G C -0.027 174.780 174.900 -0.155 0.000 1.195 104 G CA -0.400 44.696 45.100 -0.007 0.000 0.776 104 G HN 0.804 nan 8.290 nan 0.000 0.654 105 R N 0.577 121.005 120.500 -0.119 0.000 2.088 105 R HA -0.048 4.292 4.340 -0.001 0.000 0.232 105 R C 1.146 177.335 176.300 -0.185 0.000 1.136 105 R CA 1.737 57.743 56.100 -0.157 0.000 0.926 105 R CB -0.303 29.953 30.300 -0.074 0.000 0.837 105 R HN 0.490 nan 8.270 nan 0.000 0.429 106 K N 0.128 120.491 120.400 -0.061 0.000 2.258 106 K HA -0.029 4.290 4.320 -0.001 0.000 0.264 106 K C -0.332 176.283 176.600 0.024 0.000 1.007 106 K CA 0.327 56.634 56.287 0.034 0.000 0.941 106 K CB 0.193 32.721 32.500 0.046 0.000 0.966 106 K HN 0.230 nan 8.250 nan 0.000 0.480 107 Y N 1.490 121.758 120.300 -0.053 0.000 2.871 107 Y HA -0.015 4.534 4.550 -0.001 0.000 0.378 107 Y C 0.643 176.639 175.900 0.159 0.000 1.069 107 Y CA -0.127 57.955 58.100 -0.031 0.000 1.662 107 Y CB -0.265 37.993 38.460 -0.337 0.000 1.561 107 Y HN 0.671 nan 8.280 nan 0.000 0.483 108 E N -0.262 120.059 120.200 0.201 0.000 2.273 108 E HA -0.121 4.229 4.350 -0.001 0.000 0.198 108 E C -0.124 176.611 176.600 0.226 0.000 1.002 108 E CA 0.813 57.326 56.400 0.189 0.000 0.828 108 E CB 0.037 29.807 29.700 0.117 0.000 0.747 108 E HN 0.113 nan 8.360 nan 0.000 0.491 109 V N 1.117 121.203 119.914 0.286 0.000 2.686 109 V HA 0.375 4.495 4.120 -0.001 0.000 0.306 109 V C -0.944 175.268 176.094 0.196 0.000 1.065 109 V CA -1.164 61.276 62.300 0.233 0.000 0.894 109 V CB 1.925 33.871 31.823 0.205 0.000 1.004 109 V HN 0.290 nan 8.190 nan 0.000 0.424 110 N N 1.960 120.672 118.700 0.020 0.000 2.329 110 N HA 0.840 5.579 4.740 -0.001 0.000 0.282 110 N C -0.997 174.458 175.510 -0.092 0.000 1.198 110 N CA -0.808 52.077 53.050 -0.275 0.000 0.790 110 N CB 2.283 40.251 38.487 -0.865 0.000 1.579 110 N HN 0.961 nan 8.380 nan 0.000 0.475 111 H N -1.450 117.530 119.070 -0.150 0.000 2.984 111 H HA 0.242 4.798 4.556 -0.000 0.000 0.298 111 H C -1.660 173.635 175.328 -0.056 0.000 1.378 111 H CA -0.883 55.125 56.048 -0.066 0.000 1.241 111 H CB 0.112 29.878 29.762 0.007 0.000 1.894 111 H HN 0.401 nan 8.280 nan 0.000 0.511 112 F N 1.941 122.014 119.950 0.205 0.000 2.484 112 F HA 0.092 4.619 4.527 -0.001 0.000 0.360 112 F C 1.010 177.006 175.800 0.327 0.000 1.101 112 F CA 1.103 59.211 58.000 0.180 0.000 1.251 112 F CB 0.851 39.959 39.000 0.179 0.000 1.132 112 F HN 0.638 nan 8.300 nan 0.000 0.570 113 D N 0.311 120.930 120.400 0.366 0.000 3.203 113 D HA 0.057 4.696 4.640 -0.001 0.000 0.249 113 D C -0.710 175.609 176.300 0.031 0.000 1.522 113 D CA 0.165 54.253 54.000 0.148 0.000 1.248 113 D CB -0.512 40.281 40.800 -0.011 0.000 1.126 113 D HN 0.303 nan 8.370 nan 0.000 0.326 114 Y N -0.450 120.033 120.300 0.304 0.000 2.304 114 Y HA 0.459 5.009 4.550 -0.000 0.000 0.328 114 Y C -0.274 175.846 175.900 0.368 0.000 1.123 114 Y CA -0.846 57.431 58.100 0.296 0.000 1.218 114 Y CB 0.835 39.400 38.460 0.175 0.000 1.207 114 Y HN 0.006 nan 8.280 nan 0.000 0.495 115 W N 0.684 122.082 121.300 0.164 0.000 2.719 115 W HA 0.658 5.317 4.660 -0.001 0.000 0.352 115 W C 0.391 176.967 176.519 0.094 0.000 1.085 115 W CA -1.345 56.055 57.345 0.092 0.000 1.187 115 W CB 1.182 30.642 29.460 0.001 0.000 1.417 115 W HN 0.676 nan 8.180 nan 0.000 0.557 116 G N 0.266 109.235 108.800 0.280 0.000 2.653 116 G HA2 0.211 4.170 3.960 -0.001 0.000 0.265 116 G HA3 0.211 4.170 3.960 -0.001 0.000 0.265 116 G C 0.578 175.660 174.900 0.304 0.000 1.237 116 G CA -0.303 44.907 45.100 0.184 0.000 0.946 116 G HN 0.634 nan 8.290 nan 0.000 0.522 117 Q N -1.001 118.914 119.800 0.191 0.000 2.369 117 Q HA 0.321 4.661 4.340 -0.001 0.000 0.206 117 Q C 1.007 177.118 176.000 0.186 0.000 0.963 117 Q CA 0.664 56.582 55.803 0.191 0.000 0.894 117 Q CB -0.118 28.679 28.738 0.098 0.000 0.965 117 Q HN 1.504 nan 8.270 nan 0.000 0.475 118 G N -0.307 108.539 108.800 0.077 0.000 2.663 118 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.686 118 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.686 118 G C -0.985 173.843 174.900 -0.121 0.000 1.246 118 G CA -0.278 44.656 45.100 -0.278 0.000 0.795 118 G HN 0.240 nan 8.290 nan 0.000 0.627 119 T N 0.161 114.654 114.554 -0.102 0.000 2.912 119 T HA 0.714 5.064 4.350 -0.001 0.000 0.299 119 T C 0.113 174.807 174.700 -0.009 0.000 1.052 119 T CA 0.362 62.448 62.100 -0.024 0.000 0.996 119 T CB 1.429 70.313 68.868 0.028 0.000 1.070 119 T HN 0.971 nan 8.240 nan 0.000 0.465 120 T N 3.555 118.095 114.554 -0.024 0.000 2.771 120 T HA 0.583 4.932 4.350 -0.001 0.000 0.291 120 T C -0.463 174.232 174.700 -0.008 0.000 0.954 120 T CA -0.417 61.678 62.100 -0.007 0.000 1.045 120 T CB 0.833 69.676 68.868 -0.040 0.000 0.917 120 T HN 0.419 nan 8.240 nan 0.000 0.484 121 V N 3.744 123.688 119.914 0.049 0.000 2.540 121 V HA 0.580 4.699 4.120 -0.001 0.000 0.302 121 V C 0.028 176.142 176.094 0.035 0.000 1.035 121 V CA -0.730 61.566 62.300 -0.007 0.000 0.873 121 V CB 2.277 34.019 31.823 -0.135 0.000 0.992 121 V HN 0.953 nan 8.190 nan 0.000 0.428 122 T N 3.650 118.200 114.554 -0.007 0.000 2.848 122 T HA 0.560 4.909 4.350 -0.001 0.000 0.285 122 T C -0.653 174.073 174.700 0.043 0.000 0.995 122 T CA -0.435 61.679 62.100 0.024 0.000 0.970 122 T CB 1.808 70.650 68.868 -0.045 0.000 0.976 122 T HN 0.326 nan 8.240 nan 0.000 0.441 123 V N 3.128 123.091 119.914 0.082 0.000 2.334 123 V HA 0.787 4.907 4.120 -0.001 0.000 0.281 123 V C -0.031 176.132 176.094 0.115 0.000 1.016 123 V CA -0.375 61.970 62.300 0.075 0.000 0.832 123 V CB 0.928 32.786 31.823 0.059 0.000 0.999 123 V HN 0.955 nan 8.190 nan 0.000 0.439 124 S N 2.807 118.586 115.700 0.130 0.000 2.552 124 S HA 0.317 4.786 4.470 -0.001 0.000 0.272 124 S C 0.807 175.480 174.600 0.121 0.000 1.150 124 S CA 0.144 58.441 58.200 0.160 0.000 0.849 124 S CB 2.036 65.435 63.200 0.331 0.000 1.113 124 S HN 0.924 nan 8.310 nan 0.000 0.458 125 S N 2.092 117.830 115.700 0.063 0.000 2.522 125 S HA 0.364 4.833 4.470 -0.001 0.000 0.227 125 S C 0.935 175.548 174.600 0.021 0.000 0.986 125 S CA 0.345 58.565 58.200 0.032 0.000 0.929 125 S CB -0.441 62.760 63.200 0.002 0.000 0.769 125 S HN 1.248 nan 8.310 nan 0.000 0.529 126 A N 1.669 124.490 122.820 0.001 0.000 2.351 126 A HA 0.623 4.943 4.320 -0.001 0.000 0.257 126 A C 0.547 178.177 177.584 0.077 0.000 1.087 126 A CA -0.452 51.526 52.037 -0.098 0.000 0.798 126 A CB 0.263 18.945 19.000 -0.529 0.000 1.033 126 A HN 0.368 nan 8.150 nan 0.000 0.488 127 S N 0.095 115.824 115.700 0.047 0.000 2.614 127 S HA 0.346 4.816 4.470 -0.001 0.000 0.265 127 S C 0.599 175.358 174.600 0.264 0.000 1.303 127 S CA -0.290 57.986 58.200 0.127 0.000 1.000 127 S CB 0.657 63.898 63.200 0.069 0.000 0.935 127 S HN 0.769 nan 8.310 nan 0.000 0.551 128 T N 2.776 117.476 114.554 0.243 0.000 2.919 128 T HA 0.302 4.651 4.350 -0.001 0.000 0.302 128 T C -0.032 174.811 174.700 0.238 0.000 1.031 128 T CA 0.082 62.348 62.100 0.277 0.000 1.127 128 T CB 0.186 69.160 68.868 0.177 0.000 0.952 128 T HN 0.382 nan 8.240 nan 0.000 0.540 129 K N 1.209 121.789 120.400 0.300 0.000 2.550 129 K HA 0.468 4.788 4.320 -0.001 0.000 0.252 129 K C -0.111 176.608 176.600 0.199 0.000 0.943 129 K CA -0.635 55.780 56.287 0.214 0.000 0.806 129 K CB 1.631 34.237 32.500 0.176 0.000 1.289 129 K HN 0.787 nan 8.250 nan 0.000 0.435 130 G N 3.666 112.545 108.800 0.131 0.000 2.527 130 G HA2 0.308 4.267 3.960 -0.001 0.000 0.248 130 G HA3 0.308 4.267 3.960 -0.001 0.000 0.248 130 G C -2.407 172.477 174.900 -0.026 0.000 1.231 130 G CA -0.812 44.323 45.100 0.058 0.000 0.838 130 G HN 0.342 nan 8.290 nan 0.000 0.570 131 P HA 0.248 nan 4.420 nan 0.000 0.277 131 P C -0.508 176.719 177.300 -0.122 0.000 1.240 131 P CA -0.383 62.663 63.100 -0.090 0.000 0.798 131 P CB 1.486 33.046 31.700 -0.233 0.000 0.979 132 S N 0.445 116.049 115.700 -0.159 0.000 2.525 132 S HA 0.504 4.974 4.470 -0.001 0.000 0.290 132 S C -0.106 174.138 174.600 -0.593 0.000 1.152 132 S CA -0.670 57.299 58.200 -0.385 0.000 1.072 132 S CB 1.116 64.065 63.200 -0.418 0.000 1.027 132 S HN 0.247 nan 8.310 nan 0.000 0.500 133 V N 3.452 122.943 119.914 -0.706 0.000 2.487 133 V HA 0.613 4.733 4.120 -0.001 0.000 0.298 133 V C -1.335 174.422 176.094 -0.562 0.000 1.028 133 V CA -0.594 61.404 62.300 -0.502 0.000 0.860 133 V CB 0.953 32.619 31.823 -0.261 0.000 0.991 133 V HN 0.786 nan 8.190 nan 0.000 0.427 134 F N 4.989 124.958 119.950 0.032 0.000 2.565 134 F HA 0.668 5.195 4.527 -0.001 0.000 0.313 134 F C -2.378 173.459 175.800 0.060 0.000 1.091 134 F CA -2.755 55.270 58.000 0.043 0.000 0.915 134 F CB 2.330 41.359 39.000 0.047 0.000 1.208 134 F HN 0.270 nan 8.300 nan 0.000 0.453 135 P HA 0.229 nan 4.420 nan 0.000 0.275 135 P C -0.822 176.591 177.300 0.189 0.000 1.227 135 P CA -0.100 63.123 63.100 0.204 0.000 0.781 135 P CB 1.201 33.002 31.700 0.168 0.000 0.906 136 L N 2.325 123.661 121.223 0.188 0.000 2.321 136 L HA 0.411 4.751 4.340 -0.001 0.000 0.272 136 L C 0.768 177.708 176.870 0.117 0.000 1.050 136 L CA -0.835 54.092 54.840 0.146 0.000 0.893 136 L CB 0.649 42.804 42.059 0.160 0.000 1.272 136 L HN 0.382 nan 8.230 nan 0.000 0.435 137 A N 5.600 128.476 122.820 0.094 0.000 2.450 137 A HA 0.485 4.804 4.320 -0.001 0.000 0.255 137 A C -2.104 175.512 177.584 0.052 0.000 1.096 137 A CA -0.986 51.099 52.037 0.079 0.000 0.778 137 A CB -0.321 18.722 19.000 0.071 0.000 1.031 137 A HN 0.370 nan 8.150 nan 0.000 0.494 138 P HA 0.215 nan 4.420 nan 0.000 0.271 138 P C -0.168 177.147 177.300 0.026 0.000 1.216 138 P CA 0.206 63.317 63.100 0.020 0.000 0.771 138 P CB 1.136 32.842 31.700 0.010 0.000 0.864 139 S N 0.208 115.918 115.700 0.017 0.000 2.705 139 S HA 0.325 4.795 4.470 -0.001 0.000 0.280 139 S C 1.249 175.856 174.600 0.011 0.000 1.174 139 S CA 0.099 58.309 58.200 0.017 0.000 0.823 139 S CB 0.719 63.929 63.200 0.017 0.000 1.162 139 S HN 0.362 nan 8.310 nan 0.000 0.487 140 S N 0.694 116.401 115.700 0.011 0.000 2.419 140 S HA -0.081 4.389 4.470 -0.001 0.000 0.235 140 S C 1.314 175.917 174.600 0.005 0.000 1.019 140 S CA 0.725 58.929 58.200 0.007 0.000 0.982 140 S CB -0.580 62.625 63.200 0.007 0.000 0.789 140 S HN 0.609 nan 8.310 nan 0.000 0.490 141 K N 1.943 122.347 120.400 0.006 0.000 2.432 141 K HA 0.122 4.441 4.320 -0.001 0.000 0.196 141 K C 1.502 178.105 176.600 0.004 0.000 1.038 141 K CA 0.942 57.231 56.287 0.005 0.000 0.986 141 K CB -0.321 32.182 32.500 0.005 0.000 0.782 141 K HN 0.663 nan 8.250 nan 0.000 0.485 142 S N -0.234 115.469 115.700 0.004 0.000 2.526 142 S HA 0.251 4.721 4.470 -0.001 0.000 0.245 142 S C -0.095 174.501 174.600 -0.007 0.000 1.103 142 S CA -0.658 57.542 58.200 0.001 0.000 1.095 142 S CB 0.272 63.473 63.200 0.002 0.000 0.826 142 S HN -0.102 nan 8.310 nan 0.000 0.468 143 T N 1.896 116.447 114.554 -0.004 0.000 2.909 143 T HA 0.726 5.076 4.350 -0.001 0.000 0.299 143 T C -1.119 173.579 174.700 -0.004 0.000 1.073 143 T CA -0.610 61.486 62.100 -0.007 0.000 0.999 143 T CB 1.874 70.739 68.868 -0.004 0.000 1.098 143 T HN 0.504 nan 8.240 nan 0.000 0.477 144 S N 0.887 116.584 115.700 -0.005 0.000 2.592 144 S HA 0.586 5.056 4.470 -0.001 0.000 0.275 144 S C 0.365 174.963 174.600 -0.003 0.000 1.169 144 S CA 0.067 58.266 58.200 -0.002 0.000 0.958 144 S CB 1.087 64.287 63.200 -0.000 0.000 1.095 144 S HN 1.713 nan 8.310 nan 0.000 0.471 145 G N 2.142 110.942 108.800 -0.001 0.000 2.369 145 G HA2 0.235 4.195 3.960 -0.001 0.000 0.286 145 G HA3 0.235 4.195 3.960 -0.001 0.000 0.286 145 G C 1.413 176.311 174.900 -0.002 0.000 0.938 145 G CA 0.854 45.953 45.100 -0.001 0.000 1.271 145 G HN 2.611 nan 8.290 nan 0.000 0.488 146 G N -1.257 107.542 108.800 -0.002 0.000 2.184 146 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.264 146 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.264 146 G C 0.382 175.278 174.900 -0.008 0.000 0.975 146 G CA 0.996 46.094 45.100 -0.003 0.000 0.642 146 G HN 1.761 nan 8.290 nan 0.000 0.536 147 T N 0.337 114.884 114.554 -0.012 0.000 2.848 147 T HA 0.764 5.113 4.350 -0.001 0.000 0.285 147 T C -0.064 174.619 174.700 -0.029 0.000 0.995 147 T CA 0.404 62.491 62.100 -0.023 0.000 0.970 147 T CB 1.937 70.792 68.868 -0.022 0.000 0.976 147 T HN 1.422 nan 8.240 nan 0.000 0.441 148 A N 2.039 124.829 122.820 -0.049 0.000 2.365 148 A HA 0.928 5.248 4.320 -0.001 0.000 0.318 148 A C -0.402 177.120 177.584 -0.103 0.000 1.091 148 A CA -0.858 51.144 52.037 -0.059 0.000 0.763 148 A CB 1.187 20.156 19.000 -0.051 0.000 1.248 148 A HN 1.045 nan 8.150 nan 0.000 0.442 149 A N 1.384 124.153 122.820 -0.084 0.000 2.324 149 A HA 0.839 5.159 4.320 -0.001 0.000 0.330 149 A C -0.398 177.116 177.584 -0.117 0.000 1.165 149 A CA -0.394 51.577 52.037 -0.109 0.000 0.813 149 A CB 0.508 19.483 19.000 -0.042 0.000 1.197 149 A HN 2.002 nan 8.150 nan 0.000 0.484 150 L N -0.646 120.465 121.223 -0.186 0.000 2.397 150 L HA 1.095 5.434 4.340 -0.001 0.000 0.251 150 L C -0.040 176.778 176.870 -0.086 0.000 1.064 150 L CA -0.296 54.474 54.840 -0.117 0.000 0.859 150 L CB 1.638 43.603 42.059 -0.156 0.000 1.468 150 L HN 1.284 nan 8.230 nan 0.000 0.411 151 G N -1.305 107.581 108.800 0.143 0.000 2.488 151 G HA2 0.544 4.503 3.960 -0.001 0.000 0.301 151 G HA3 0.544 4.503 3.960 -0.001 0.000 0.301 151 G C -2.063 173.144 174.900 0.511 0.000 1.339 151 G CA -0.476 44.867 45.100 0.406 0.000 0.803 151 G HN 0.801 nan 8.290 nan 0.000 0.482 152 c N -0.415 118.458 118.600 0.455 0.000 2.507 152 c HA 0.746 5.316 4.570 -0.001 0.000 0.319 152 c C -0.279 173.934 174.090 0.206 0.000 1.208 152 c CA -0.548 55.911 56.329 0.216 0.000 1.619 152 c CB 0.799 43.305 42.510 -0.006 0.000 2.230 152 c HN 0.778 nan 8.230 nan 0.000 0.492 153 L N 4.125 125.469 121.223 0.202 0.000 2.272 153 L HA 0.729 5.069 4.340 -0.001 0.000 0.289 153 L C -0.702 176.259 176.870 0.152 0.000 1.032 153 L CA 0.224 55.195 54.840 0.218 0.000 0.810 153 L CB 1.058 43.288 42.059 0.285 0.000 1.205 153 L HN 0.514 nan 8.230 nan 0.000 0.422 154 V N 5.998 125.994 119.914 0.136 0.000 2.350 154 V HA 0.557 4.677 4.120 -0.001 0.000 0.285 154 V C -0.157 176.064 176.094 0.213 0.000 1.014 154 V CA -0.647 61.697 62.300 0.073 0.000 0.831 154 V CB 1.255 33.085 31.823 0.011 0.000 1.000 154 V HN 0.770 nan 8.190 nan 0.000 0.433 155 K N 2.772 123.278 120.400 0.177 0.000 2.502 155 K HA 0.481 4.801 4.320 -0.001 0.000 0.257 155 K C -1.169 175.546 176.600 0.192 0.000 0.938 155 K CA -0.553 55.865 56.287 0.218 0.000 0.819 155 K CB 1.772 34.414 32.500 0.237 0.000 1.333 155 K HN 0.576 nan 8.250 nan 0.000 0.434 156 D N 1.273 121.757 120.400 0.140 0.000 2.809 156 D HA -0.190 4.450 4.640 -0.001 0.000 0.234 156 D C -1.249 175.114 176.300 0.106 0.000 1.111 156 D CA 1.258 55.307 54.000 0.082 0.000 0.726 156 D CB -1.696 39.157 40.800 0.088 0.000 1.089 156 D HN 0.490 nan 8.370 nan 0.000 0.436 157 Y N -1.568 118.754 120.300 0.037 0.000 2.562 157 Y HA 0.791 5.341 4.550 -0.001 0.000 0.343 157 Y C -1.123 174.920 175.900 0.239 0.000 1.025 157 Y CA -1.678 56.405 58.100 -0.028 0.000 1.082 157 Y CB 1.601 39.839 38.460 -0.369 0.000 1.264 157 Y HN -0.088 nan 8.280 nan 0.000 0.478 158 F N 4.067 124.138 119.950 0.202 0.000 2.635 158 F HA 0.622 5.149 4.527 -0.001 0.000 0.314 158 F C -2.908 173.139 175.800 0.410 0.000 1.119 158 F CA -2.114 56.054 58.000 0.281 0.000 1.000 158 F CB 2.371 41.434 39.000 0.105 0.000 1.278 158 F HN 0.466 nan 8.300 nan 0.000 0.446 159 P HA 0.223 nan 4.420 nan 0.000 0.306 159 P C -0.945 176.369 177.300 0.023 0.000 1.309 159 P CA -0.259 62.375 63.100 -0.778 0.000 0.759 159 P CB 0.721 31.892 31.700 -0.882 0.000 1.314 160 E N 0.572 120.649 120.200 -0.207 0.000 2.436 160 E HA 0.107 4.457 4.350 -0.001 0.000 0.262 160 E C -1.870 174.693 176.600 -0.061 0.000 1.063 160 E CA -0.690 55.624 56.400 -0.143 0.000 0.944 160 E CB -0.372 29.082 29.700 -0.409 0.000 0.950 160 E HN 0.297 nan 8.360 nan 0.000 0.444 161 P HA 0.273 nan 4.420 nan 0.000 0.287 161 P C -1.346 175.963 177.300 0.015 0.000 1.292 161 P CA -0.635 62.465 63.100 -0.001 0.000 0.879 161 P CB 1.441 33.114 31.700 -0.044 0.000 1.214 162 V N 0.643 120.508 119.914 -0.082 0.000 2.581 162 V HA 0.525 4.645 4.120 -0.001 0.000 0.303 162 V C 0.141 176.165 176.094 -0.118 0.000 1.041 162 V CA -0.247 61.933 62.300 -0.200 0.000 0.907 162 V CB 1.869 33.352 31.823 -0.568 0.000 0.994 162 V HN 0.876 nan 8.190 nan 0.000 0.442 163 T N 2.930 117.419 114.554 -0.108 0.000 2.823 163 T HA 0.767 5.117 4.350 -0.001 0.000 0.279 163 T C -1.038 173.594 174.700 -0.113 0.000 0.998 163 T CA -0.620 61.428 62.100 -0.085 0.000 0.994 163 T CB 1.566 70.396 68.868 -0.063 0.000 0.960 163 T HN 0.390 nan 8.240 nan 0.000 0.448 164 V N 3.938 123.788 119.914 -0.107 0.000 2.447 164 V HA 0.568 4.688 4.120 -0.001 0.000 0.292 164 V C 0.390 176.396 176.094 -0.147 0.000 1.021 164 V CA -0.766 61.429 62.300 -0.175 0.000 0.850 164 V CB 1.349 33.068 31.823 -0.173 0.000 1.005 164 V HN 1.242 nan 8.190 nan 0.000 0.426 165 S N 3.012 118.607 115.700 -0.175 0.000 2.758 165 S HA 0.767 5.237 4.470 -0.001 0.000 0.292 165 S C -1.240 173.243 174.600 -0.196 0.000 1.131 165 S CA -0.709 57.440 58.200 -0.085 0.000 0.997 165 S CB 1.514 64.695 63.200 -0.031 0.000 1.111 165 S HN 0.524 nan 8.310 nan 0.000 0.552 166 W N 0.371 121.672 121.300 0.003 0.000 2.683 166 W HA 0.567 5.227 4.660 -0.001 0.000 0.329 166 W C -0.223 176.318 176.519 0.036 0.000 1.037 166 W CA -0.208 57.152 57.345 0.025 0.000 1.232 166 W CB 0.865 30.340 29.460 0.025 0.000 1.390 166 W HN 0.818 nan 8.180 nan 0.000 0.465 167 N N 1.732 120.587 118.700 0.257 0.000 2.920 167 N HA -0.206 4.534 4.740 -0.001 0.000 0.247 167 N C 0.045 175.602 175.510 0.078 0.000 1.123 167 N CA 1.282 54.434 53.050 0.171 0.000 0.711 167 N CB -1.675 36.926 38.487 0.190 0.000 1.065 167 N HN 0.489 nan 8.380 nan 0.000 0.554 168 S N -2.228 113.492 115.700 0.034 0.000 3.641 168 S HA -0.021 4.449 4.470 -0.001 0.000 0.346 168 S C 0.622 175.229 174.600 0.012 0.000 1.074 168 S CA 1.450 59.653 58.200 0.005 0.000 1.026 168 S CB -1.564 61.639 63.200 0.005 0.000 0.908 168 S HN 1.703 nan 8.310 nan 0.000 0.479 169 G N -0.452 108.362 108.800 0.023 0.000 2.258 169 G HA2 0.542 4.501 3.960 -0.001 0.000 0.182 169 G HA3 0.542 4.501 3.960 -0.001 0.000 0.182 169 G C -0.220 174.712 174.900 0.053 0.000 1.790 169 G CA -0.110 45.007 45.100 0.029 0.000 1.128 169 G HN 1.622 nan 8.290 nan 0.000 0.606 170 A N 2.584 125.436 122.820 0.053 0.000 2.589 170 A HA 0.347 4.667 4.320 -0.001 0.000 0.259 170 A C 0.680 178.313 177.584 0.082 0.000 1.000 170 A CA 0.641 52.726 52.037 0.079 0.000 0.847 170 A CB 0.109 19.143 19.000 0.057 0.000 0.885 170 A HN 1.265 nan 8.150 nan 0.000 0.508 171 L N 2.680 123.974 121.223 0.118 0.000 2.333 171 L HA 0.579 4.919 4.340 -0.001 0.000 0.269 171 L C 0.931 177.839 176.870 0.064 0.000 1.010 171 L CA -0.029 54.862 54.840 0.084 0.000 0.818 171 L CB 2.259 44.373 42.059 0.092 0.000 1.306 171 L HN 0.988 nan 8.230 nan 0.000 0.430 172 T N -0.700 113.860 114.554 0.010 0.000 2.964 172 T HA 0.180 4.530 4.350 -0.001 0.000 0.161 172 T C 1.228 175.870 174.700 -0.097 0.000 0.859 172 T CA 1.107 63.182 62.100 -0.042 0.000 1.015 172 T CB 0.147 68.996 68.868 -0.031 0.000 2.138 172 T HN 0.796 nan 8.240 nan 0.000 0.367 173 S N 0.457 116.108 115.700 -0.080 0.000 4.121 173 S HA -0.246 4.223 4.470 -0.001 0.000 0.536 173 S C 1.304 175.804 174.600 -0.167 0.000 1.276 173 S CA 2.017 60.159 58.200 -0.097 0.000 3.653 173 S CB -1.771 61.382 63.200 -0.077 0.000 1.971 173 S HN 1.139 nan 8.310 nan 0.000 0.457 174 G N 1.164 109.828 108.800 -0.227 0.000 4.291 174 G HA2 0.511 4.471 3.960 -0.001 0.000 0.304 174 G HA3 0.511 4.471 3.960 -0.001 0.000 0.304 174 G C -0.444 174.149 174.900 -0.513 0.000 1.264 174 G CA -0.126 44.772 45.100 -0.337 0.000 1.039 174 G HN 0.513 nan 8.290 nan 0.000 0.578 175 V N 1.052 120.673 119.914 -0.489 0.000 2.432 175 V HA 0.320 4.439 4.120 -0.001 0.000 0.271 175 V C -0.440 175.345 176.094 -0.514 0.000 1.046 175 V CA -0.429 61.614 62.300 -0.428 0.000 0.945 175 V CB 0.446 32.159 31.823 -0.182 0.000 0.992 175 V HN 0.515 nan 8.190 nan 0.000 0.471 176 H N 1.862 120.826 119.070 -0.176 0.000 2.800 176 H HA 0.426 4.982 4.556 -0.001 0.000 0.322 176 H C -0.351 174.741 175.328 -0.393 0.000 0.979 176 H CA -0.522 55.324 56.048 -0.336 0.000 1.277 176 H CB 1.404 30.879 29.762 -0.479 0.000 1.484 176 H HN 0.584 nan 8.280 nan 0.000 0.512 177 T N 4.678 119.128 114.554 -0.173 0.000 2.753 177 T HA 0.210 4.560 4.350 -0.001 0.000 0.297 177 T C -0.050 174.527 174.700 -0.204 0.000 0.981 177 T CA -0.624 61.412 62.100 -0.106 0.000 0.956 177 T CB -0.089 68.792 68.868 0.022 0.000 0.936 177 T HN 0.254 nan 8.240 nan 0.000 0.463 178 F N 3.838 123.863 119.950 0.124 0.000 2.471 178 F HA 0.308 4.834 4.527 -0.001 0.000 0.353 178 F C -1.556 174.296 175.800 0.086 0.000 1.113 178 F CA -2.227 55.828 58.000 0.091 0.000 1.262 178 F CB -0.111 38.940 39.000 0.085 0.000 1.146 178 F HN 0.340 nan 8.300 nan 0.000 0.578 179 P HA 0.066 nan 4.420 nan 0.000 0.265 179 P C -0.800 176.614 177.300 0.190 0.000 1.187 179 P CA -0.182 63.017 63.100 0.165 0.000 0.766 179 P CB 0.433 32.215 31.700 0.137 0.000 0.820 180 A N 2.735 125.649 122.820 0.156 0.000 2.407 180 A HA 0.425 4.745 4.320 -0.001 0.000 0.248 180 A C -0.029 177.684 177.584 0.216 0.000 1.082 180 A CA -0.237 51.917 52.037 0.196 0.000 0.785 180 A CB 0.123 19.213 19.000 0.149 0.000 1.020 180 A HN 0.483 nan 8.150 nan 0.000 0.489 181 V N 3.413 123.467 119.914 0.234 0.000 2.555 181 V HA 0.636 4.756 4.120 -0.001 0.000 0.302 181 V C -0.495 175.720 176.094 0.203 0.000 1.038 181 V CA -0.961 61.465 62.300 0.210 0.000 0.887 181 V CB 1.457 33.349 31.823 0.115 0.000 0.991 181 V HN 0.966 nan 8.190 nan 0.000 0.434 182 L N 6.392 127.689 121.223 0.123 0.000 2.418 182 L HA 0.401 4.741 4.340 -0.001 0.000 0.274 182 L C 0.502 177.300 176.870 -0.120 0.000 1.135 182 L CA 0.632 55.354 54.840 -0.198 0.000 0.870 182 L CB 0.641 42.549 42.059 -0.251 0.000 1.154 182 L HN 0.805 nan 8.230 nan 0.000 0.462 183 Q N 2.621 122.332 119.800 -0.149 0.000 2.396 183 Q HA 0.093 4.432 4.340 -0.001 0.000 0.221 183 Q C 1.296 177.237 176.000 -0.099 0.000 1.025 183 Q CA 0.228 55.978 55.803 -0.088 0.000 0.946 183 Q CB 0.758 29.457 28.738 -0.064 0.000 1.224 183 Q HN 0.799 nan 8.270 nan 0.000 0.539 184 S N 0.952 116.613 115.700 -0.066 0.000 2.389 184 S HA -0.232 4.238 4.470 -0.001 0.000 0.231 184 S C 1.737 176.289 174.600 -0.080 0.000 1.052 184 S CA 2.312 60.475 58.200 -0.061 0.000 1.053 184 S CB -0.230 62.944 63.200 -0.043 0.000 0.886 184 S HN 0.713 nan 8.310 nan 0.000 0.456 185 S N -0.325 115.323 115.700 -0.086 0.000 2.481 185 S HA 0.240 4.710 4.470 -0.001 0.000 0.231 185 S C 1.602 176.109 174.600 -0.154 0.000 0.996 185 S CA 1.167 59.307 58.200 -0.099 0.000 0.942 185 S CB -0.551 62.601 63.200 -0.079 0.000 0.768 185 S HN 1.426 nan 8.310 nan 0.000 0.520 186 G N 0.364 109.048 108.800 -0.192 0.000 2.141 186 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.242 186 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.242 186 G C -0.176 174.501 174.900 -0.371 0.000 0.982 186 G CA 0.233 45.162 45.100 -0.286 0.000 0.662 186 G HN 0.544 nan 8.290 nan 0.000 0.527 187 L N -0.529 120.527 121.223 -0.279 0.000 2.334 187 L HA 0.694 5.034 4.340 -0.001 0.000 0.272 187 L C 0.566 177.225 176.870 -0.351 0.000 1.020 187 L CA -1.622 53.072 54.840 -0.243 0.000 0.812 187 L CB 1.005 42.995 42.059 -0.115 0.000 1.264 187 L HN 0.080 nan 8.230 nan 0.000 0.439 188 Y N 0.139 120.241 120.300 -0.329 0.000 2.301 188 Y HA 0.371 4.920 4.550 -0.001 0.000 0.328 188 Y C 0.615 176.302 175.900 -0.356 0.000 1.242 188 Y CA 0.338 58.153 58.100 -0.475 0.000 1.323 188 Y CB 1.665 39.579 38.460 -0.909 0.000 1.266 188 Y HN 0.465 nan 8.280 nan 0.000 0.527 189 S N 3.407 119.160 115.700 0.088 0.000 2.546 189 S HA 0.823 5.293 4.470 -0.001 0.000 0.274 189 S C -1.616 173.133 174.600 0.248 0.000 1.121 189 S CA -0.760 57.552 58.200 0.187 0.000 0.887 189 S CB 0.851 64.128 63.200 0.129 0.000 1.094 189 S HN 0.673 nan 8.310 nan 0.000 0.474 190 L N 0.741 122.130 121.223 0.276 0.000 2.671 190 L HA 0.785 5.125 4.340 -0.001 0.000 0.259 190 L C -1.633 175.390 176.870 0.254 0.000 1.021 190 L CA -0.591 54.408 54.840 0.264 0.000 0.871 190 L CB 1.532 43.762 42.059 0.286 0.000 1.472 190 L HN 0.595 nan 8.230 nan 0.000 0.410 191 S N 1.103 116.991 115.700 0.313 0.000 2.503 191 S HA 0.635 5.104 4.470 -0.001 0.000 0.301 191 S C -0.716 174.143 174.600 0.431 0.000 1.087 191 S CA -0.426 57.982 58.200 0.346 0.000 1.042 191 S CB 1.793 65.190 63.200 0.329 0.000 1.043 191 S HN 0.660 nan 8.310 nan 0.000 0.489 192 S N 2.133 118.041 115.700 0.347 0.000 2.454 192 S HA 0.773 5.243 4.470 -0.001 0.000 0.306 192 S C -1.000 173.902 174.600 0.504 0.000 1.100 192 S CA -0.457 57.965 58.200 0.370 0.000 1.087 192 S CB 0.715 64.107 63.200 0.320 0.000 1.019 192 S HN 0.471 nan 8.310 nan 0.000 0.480 193 V N 4.609 124.716 119.914 0.322 0.000 2.876 193 V HA 0.758 4.877 4.120 -0.001 0.000 0.312 193 V C -0.787 175.151 176.094 -0.261 0.000 1.085 193 V CA -0.583 61.786 62.300 0.114 0.000 0.945 193 V CB 2.119 34.090 31.823 0.248 0.000 1.017 193 V HN 0.701 nan 8.190 nan 0.000 0.428 194 V N 4.239 123.826 119.914 -0.545 0.000 2.760 194 V HA 0.740 4.860 4.120 -0.001 0.000 0.309 194 V C -0.179 175.641 176.094 -0.457 0.000 1.077 194 V CA -0.108 61.796 62.300 -0.659 0.000 0.910 194 V CB 2.708 33.871 31.823 -1.101 0.000 1.008 194 V HN 1.058 nan 8.190 nan 0.000 0.424 195 T N 4.241 118.600 114.554 -0.325 0.000 2.829 195 T HA 0.811 5.161 4.350 -0.001 0.000 0.282 195 T C -0.346 174.216 174.700 -0.230 0.000 0.990 195 T CA -0.261 61.702 62.100 -0.228 0.000 1.028 195 T CB 1.354 70.150 68.868 -0.121 0.000 0.951 195 T HN 1.379 nan 8.240 nan 0.000 0.460 196 V N -0.876 118.915 119.914 -0.204 0.000 3.167 196 V HA 0.796 4.916 4.120 -0.001 0.000 0.310 196 V C -3.151 172.906 176.094 -0.061 0.000 1.207 196 V CA -3.382 58.835 62.300 -0.138 0.000 1.059 196 V CB 1.128 32.841 31.823 -0.184 0.000 1.079 196 V HN 0.611 nan 8.190 nan 0.000 0.446 197 P HA 0.146 nan 4.420 nan 0.000 0.264 197 P C 0.813 178.121 177.300 0.013 0.000 1.183 197 P CA 0.748 63.852 63.100 0.006 0.000 0.763 197 P CB 0.790 32.505 31.700 0.025 0.000 0.807 198 S N 0.710 116.413 115.700 0.005 0.000 2.446 198 S HA -0.079 4.391 4.470 -0.001 0.000 0.225 198 S C 1.319 175.933 174.600 0.022 0.000 1.016 198 S CA 0.910 59.116 58.200 0.009 0.000 0.943 198 S CB -0.713 62.488 63.200 0.001 0.000 0.786 198 S HN 0.424 nan 8.310 nan 0.000 0.508 199 S N 1.518 117.231 115.700 0.021 0.000 2.605 199 S HA 0.226 4.696 4.470 -0.001 0.000 0.217 199 S C 1.081 175.698 174.600 0.028 0.000 0.958 199 S CA 0.123 58.336 58.200 0.022 0.000 0.919 199 S CB -0.141 63.068 63.200 0.015 0.000 0.780 199 S HN 0.679 nan 8.310 nan 0.000 0.507 200 S N 0.132 115.856 115.700 0.041 0.000 2.846 200 S HA 0.310 4.780 4.470 -0.001 0.000 0.249 200 S C 0.946 175.593 174.600 0.079 0.000 1.028 200 S CA -0.506 57.722 58.200 0.046 0.000 1.043 200 S CB -0.374 62.851 63.200 0.041 0.000 0.990 200 S HN 0.404 nan 8.310 nan 0.000 0.564 201 L N 1.615 122.894 121.223 0.094 0.000 2.083 201 L HA 0.162 4.502 4.340 -0.001 0.000 0.209 201 L C 1.991 178.939 176.870 0.130 0.000 1.083 201 L CA 1.886 56.819 54.840 0.155 0.000 0.752 201 L CB -0.668 41.453 42.059 0.104 0.000 0.899 201 L HN 0.527 nan 8.230 nan 0.000 0.433 202 G N -2.166 106.675 108.800 0.070 0.000 2.985 202 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.209 202 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.209 202 G C 1.201 176.109 174.900 0.014 0.000 1.165 202 G CA 0.609 45.736 45.100 0.044 0.000 0.776 202 G HN 0.359 nan 8.290 nan 0.000 0.541 203 T N 0.735 115.291 114.554 0.003 0.000 2.978 203 T HA 0.064 4.414 4.350 -0.001 0.000 0.262 203 T C 1.026 175.682 174.700 -0.073 0.000 1.063 203 T CA 0.598 62.683 62.100 -0.024 0.000 1.140 203 T CB 0.120 68.976 68.868 -0.020 0.000 0.886 203 T HN 0.169 nan 8.240 nan 0.000 0.470 204 Q N 1.673 121.398 119.800 -0.124 0.000 2.235 204 Q HA 0.422 4.762 4.340 -0.001 0.000 0.256 204 Q C -0.585 175.165 176.000 -0.416 0.000 0.951 204 Q CA -0.104 55.502 55.803 -0.329 0.000 0.890 204 Q CB 1.373 29.795 28.738 -0.528 0.000 1.279 204 Q HN 0.129 nan 8.270 nan 0.000 0.444 205 T N 2.011 116.313 114.554 -0.420 0.000 2.875 205 T HA 0.517 4.867 4.350 -0.001 0.000 0.284 205 T C -0.820 173.632 174.700 -0.413 0.000 0.995 205 T CA -0.234 61.703 62.100 -0.270 0.000 1.060 205 T CB 0.209 69.011 68.868 -0.110 0.000 0.967 205 T HN 0.255 nan 8.240 nan 0.000 0.476 206 Y N 2.810 123.178 120.300 0.113 0.000 2.349 206 Y HA 0.490 5.039 4.550 -0.001 0.000 0.324 206 Y C 0.058 176.103 175.900 0.242 0.000 1.005 206 Y CA -1.432 56.789 58.100 0.202 0.000 1.240 206 Y CB 0.803 39.374 38.460 0.186 0.000 1.117 206 Y HN 0.512 nan 8.280 nan 0.000 0.463 207 I N 1.258 122.027 120.570 0.331 0.000 2.448 207 I HA 0.517 4.686 4.170 -0.001 0.000 0.281 207 I C -0.236 175.889 176.117 0.012 0.000 1.027 207 I CA -1.010 60.378 61.300 0.147 0.000 1.111 207 I CB 0.910 38.954 38.000 0.073 0.000 1.236 207 I HN 0.588 nan 8.210 nan 0.000 0.452 208 c N 3.486 121.963 118.600 -0.205 0.000 2.435 208 c HA 0.535 5.104 4.570 -0.001 0.000 0.375 208 c C 0.113 173.960 174.090 -0.404 0.000 1.281 208 c CA -0.421 55.519 56.329 -0.649 0.000 1.963 208 c CB -0.616 41.138 42.510 -1.260 0.000 2.490 208 c HN 0.844 nan 8.230 nan 0.000 0.557 209 N N 2.781 121.254 118.700 -0.378 0.000 2.439 209 N HA 0.531 5.270 4.740 -0.001 0.000 0.249 209 N C -0.899 174.470 175.510 -0.235 0.000 1.003 209 N CA -0.424 52.486 53.050 -0.233 0.000 0.942 209 N CB 1.541 39.936 38.487 -0.154 0.000 1.115 209 N HN 0.647 nan 8.380 nan 0.000 0.505 210 V N 2.107 121.902 119.914 -0.198 0.000 2.398 210 V HA 0.413 4.532 4.120 -0.001 0.000 0.286 210 V C -0.271 175.743 176.094 -0.132 0.000 1.026 210 V CA -0.776 61.415 62.300 -0.182 0.000 0.868 210 V CB 1.334 33.037 31.823 -0.200 0.000 0.982 210 V HN 0.657 nan 8.190 nan 0.000 0.443 211 N N 2.543 121.173 118.700 -0.116 0.000 2.354 211 N HA 0.322 5.062 4.740 -0.001 0.000 0.287 211 N C -1.016 174.461 175.510 -0.054 0.000 1.016 211 N CA -0.461 52.542 53.050 -0.077 0.000 0.871 211 N CB 1.294 39.737 38.487 -0.073 0.000 1.299 211 N HN 0.841 nan 8.380 nan 0.000 0.482 212 H N 3.773 122.754 119.070 -0.148 0.000 2.675 212 H HA 0.221 4.777 4.556 -0.001 0.000 0.258 212 H C 0.293 175.568 175.328 -0.089 0.000 1.271 212 H CA -0.239 55.716 56.048 -0.155 0.000 1.462 212 H CB 0.734 30.384 29.762 -0.186 0.000 1.467 212 H HN 0.585 nan 8.280 nan 0.000 0.501 213 K N 2.438 122.701 120.400 -0.229 0.000 2.089 213 K HA -0.143 4.177 4.320 -0.001 0.000 0.210 213 K C -0.949 175.488 176.600 -0.272 0.000 1.048 213 K CA 1.840 58.005 56.287 -0.204 0.000 0.926 213 K CB -0.620 31.788 32.500 -0.152 0.000 0.714 213 K HN 0.454 nan 8.250 nan 0.000 0.448 214 P HA -0.169 nan 4.420 nan 0.000 0.217 214 P C 1.182 178.376 177.300 -0.177 0.000 1.148 214 P CA 1.630 64.526 63.100 -0.339 0.000 0.828 214 P CB 0.060 31.503 31.700 -0.428 0.000 0.783 215 S N -3.460 112.155 115.700 -0.142 0.000 2.523 215 S HA 0.126 4.596 4.470 -0.001 0.000 0.217 215 S C 1.061 175.685 174.600 0.041 0.000 0.996 215 S CA -0.127 58.118 58.200 0.075 0.000 0.921 215 S CB -0.833 62.554 63.200 0.312 0.000 0.829 215 S HN 0.044 nan 8.310 nan 0.000 0.495 216 N N 0.728 119.421 118.700 -0.013 0.000 2.936 216 N HA -0.124 4.615 4.740 -0.001 0.000 0.236 216 N C -1.011 174.501 175.510 0.003 0.000 0.930 216 N CA 1.252 54.295 53.050 -0.013 0.000 0.966 216 N CB -1.798 36.684 38.487 -0.008 0.000 1.090 216 N HN 0.580 nan 8.380 nan 0.000 0.592 217 T N 1.483 116.057 114.554 0.034 0.000 2.851 217 T HA 0.370 4.720 4.350 -0.001 0.000 0.298 217 T C 0.342 175.037 174.700 -0.008 0.000 0.977 217 T CA 0.171 62.283 62.100 0.020 0.000 1.126 217 T CB 1.957 70.845 68.868 0.034 0.000 0.916 217 T HN 0.062 nan 8.240 nan 0.000 0.529 218 K N 1.882 122.265 120.400 -0.027 0.000 2.345 218 K HA 0.663 4.983 4.320 -0.001 0.000 0.255 218 K C -1.226 175.340 176.600 -0.058 0.000 0.934 218 K CA -0.829 55.429 56.287 -0.048 0.000 0.801 218 K CB 2.210 34.683 32.500 -0.046 0.000 1.137 218 K HN 0.327 nan 8.250 nan 0.000 0.424 219 V N 2.083 121.947 119.914 -0.083 0.000 2.656 219 V HA 0.332 4.452 4.120 -0.001 0.000 0.307 219 V C -0.933 175.100 176.094 -0.102 0.000 1.051 219 V CA -0.965 61.280 62.300 -0.091 0.000 0.893 219 V CB 2.028 33.781 31.823 -0.116 0.000 0.999 219 V HN 0.720 nan 8.190 nan 0.000 0.426 220 D N 3.175 123.526 120.400 -0.082 0.000 2.408 220 D HA 0.480 5.119 4.640 -0.001 0.000 0.243 220 D C -0.599 175.661 176.300 -0.065 0.000 1.075 220 D CA -0.568 53.382 54.000 -0.082 0.000 0.832 220 D CB 2.447 43.214 40.800 -0.055 0.000 1.162 220 D HN 0.345 nan 8.370 nan 0.000 0.515 221 K N 1.795 122.148 120.400 -0.078 0.000 2.394 221 K HA 0.207 4.526 4.320 -0.001 0.000 0.260 221 K C -0.558 176.051 176.600 0.014 0.000 0.967 221 K CA -0.714 55.554 56.287 -0.032 0.000 0.855 221 K CB 1.136 33.613 32.500 -0.039 0.000 1.101 221 K HN 0.092 nan 8.250 nan 0.000 0.433 222 K N 3.340 123.767 120.400 0.045 0.000 2.412 222 K HA 0.167 4.487 4.320 -0.001 0.000 0.284 222 K C -0.912 175.761 176.600 0.121 0.000 1.046 222 K CA -0.256 56.081 56.287 0.084 0.000 0.999 222 K CB 0.437 32.975 32.500 0.064 0.000 0.941 222 K HN 0.343 nan 8.250 nan 0.000 0.474 223 V N 5.729 125.754 119.914 0.184 0.000 2.311 223 V HA 0.200 4.320 4.120 -0.001 0.000 0.275 223 V C -0.353 175.855 176.094 0.191 0.000 1.022 223 V CA -0.557 61.867 62.300 0.206 0.000 0.830 223 V CB 0.957 32.955 31.823 0.293 0.000 1.012 223 V HN 0.785 nan 8.190 nan 0.000 0.452 224 E N 6.551 126.835 120.200 0.139 0.000 2.183 224 E HA 0.453 4.803 4.350 -0.001 0.000 0.271 224 E C -2.417 174.242 176.600 0.099 0.000 0.919 224 E CA -1.808 54.662 56.400 0.117 0.000 0.781 224 E CB 2.527 32.280 29.700 0.088 0.000 1.140 224 E HN 0.449 nan 8.360 nan 0.000 0.402 225 P HA 0.014 nan 4.420 nan 0.000 0.273 225 P C -0.178 177.155 177.300 0.055 0.000 1.250 225 P CA -0.150 62.992 63.100 0.069 0.000 0.793 225 P CB 0.836 32.575 31.700 0.066 0.000 1.011 226 K N -1.213 119.212 120.400 0.043 0.000 9.183 226 K HA -0.072 4.247 4.320 -0.001 0.000 1.067 226 K C -0.099 176.520 176.600 0.032 0.000 2.559 226 K CA 0.480 56.787 56.287 0.034 0.000 1.118 226 K CB -1.543 30.977 32.500 0.033 0.000 1.854 226 K HN 0.581 nan 8.250 nan 0.000 0.380 227 S N -1.187 114.528 115.700 0.025 0.000 2.462 227 S HA 0.157 4.626 4.470 -0.001 0.000 0.269 227 S C -0.142 174.469 174.600 0.018 0.000 1.005 227 S CA 0.364 58.577 58.200 0.022 0.000 1.260 227 S CB 0.473 63.684 63.200 0.018 0.000 0.990 227 S HN 0.621 nan 8.310 nan 0.000 0.477 228 C N 0.000 119.310 119.300 0.016 0.000 2.653 228 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 228 C CA 0.000 59.026 59.018 0.013 0.000 1.963 228 C CB 0.000 27.747 27.740 0.011 0.000 2.134 228 C HN 0.000 nan 8.230 nan 0.000 0.568