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 1fl5_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQPGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IRNGYTTEYS ASVKGRFTIS RDNSQSILYL QMRAEDSATY YcARDGSYAM DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX NKAXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX NTL 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 0.000 175.952 176.000 -0.079 0.000 1.003 1 Q CA 0.000 55.775 55.803 -0.046 0.000 1.022 1 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 2 V N 3.064 122.848 119.914 -0.217 0.000 2.479 2 V HA 0.295 4.414 4.120 -0.001 0.000 0.281 2 V C -0.275 175.729 176.094 -0.150 0.000 1.031 2 V CA 0.294 62.424 62.300 -0.284 0.000 1.038 2 V CB 0.749 31.973 31.823 -0.999 0.000 0.981 2 V HN 0.587 nan 8.190 nan 0.000 0.478 3 Q N 4.511 124.317 119.800 0.010 0.000 2.359 3 Q HA 0.700 5.039 4.340 -0.001 0.000 0.274 3 Q C -1.770 174.282 176.000 0.086 0.000 1.074 3 Q CA -0.841 54.988 55.803 0.044 0.000 0.810 3 Q CB 2.773 31.526 28.738 0.025 0.000 1.342 3 Q HN 0.523 nan 8.270 nan 0.000 0.427 4 L N 1.621 122.896 121.223 0.087 0.000 2.381 4 L HA 0.608 4.947 4.340 -0.001 0.000 0.274 4 L C -1.163 175.746 176.870 0.066 0.000 0.988 4 L CA -0.608 54.276 54.840 0.075 0.000 0.824 4 L CB 2.181 44.285 42.059 0.076 0.000 1.263 4 L HN 0.351 nan 8.230 nan 0.000 0.410 5 V N 2.122 122.060 119.914 0.039 0.000 2.443 5 V HA 0.466 4.585 4.120 -0.001 0.000 0.293 5 V C -0.225 175.904 176.094 0.058 0.000 1.021 5 V CA -0.814 61.516 62.300 0.050 0.000 0.848 5 V CB 1.590 33.431 31.823 0.029 0.000 0.998 5 V HN 0.718 nan 8.190 nan 0.000 0.424 6 E N 2.736 122.993 120.200 0.095 0.000 2.283 6 E HA 0.813 5.163 4.350 -0.001 0.000 0.267 6 E C -0.222 176.439 176.600 0.102 0.000 1.045 6 E CA -0.489 55.992 56.400 0.135 0.000 0.884 6 E CB 1.953 31.776 29.700 0.205 0.000 1.106 6 E HN 0.820 nan 8.360 nan 0.000 0.408 7 S N -0.976 114.789 115.700 0.108 0.000 2.636 7 S HA 0.671 5.140 4.470 -0.001 0.000 0.268 7 S C 0.459 175.092 174.600 0.055 0.000 1.159 7 S CA -0.339 57.900 58.200 0.064 0.000 0.815 7 S CB 1.417 64.644 63.200 0.045 0.000 1.130 7 S HN 0.905 nan 8.310 nan 0.000 0.471 8 G N -0.530 108.280 108.800 0.017 0.000 2.218 8 G HA2 0.069 4.028 3.960 -0.001 0.000 0.216 8 G HA3 0.069 4.028 3.960 -0.001 0.000 0.216 8 G C 0.669 175.537 174.900 -0.053 0.000 0.994 8 G CA 0.156 45.246 45.100 -0.017 0.000 0.637 8 G HN 1.631 nan 8.290 nan 0.000 0.505 9 G N -0.162 108.617 108.800 -0.036 0.000 2.539 9 G HA2 0.765 4.724 3.960 -0.001 0.000 0.258 9 G HA3 0.765 4.724 3.960 -0.001 0.000 0.258 9 G C 0.524 175.401 174.900 -0.039 0.000 1.202 9 G CA 0.837 45.908 45.100 -0.049 0.000 0.851 9 G HN 1.675 nan 8.290 nan 0.000 0.556 10 G N -0.944 107.835 108.800 -0.036 0.000 2.323 10 G HA2 0.470 4.429 3.960 -0.001 0.000 0.291 10 G HA3 0.470 4.429 3.960 -0.001 0.000 0.291 10 G C -1.732 173.165 174.900 -0.004 0.000 1.278 10 G CA -0.624 44.462 45.100 -0.023 0.000 0.860 10 G HN 1.126 nan 8.290 nan 0.000 0.504 11 L N 0.496 121.730 121.223 0.018 0.000 2.312 11 L HA 0.846 5.185 4.340 -0.001 0.000 0.281 11 L C -0.215 176.683 176.870 0.047 0.000 1.070 11 L CA -0.724 54.154 54.840 0.064 0.000 0.805 11 L CB 1.374 43.505 42.059 0.119 0.000 1.174 11 L HN 0.993 nan 8.230 nan 0.000 0.434 12 V N 5.240 125.186 119.914 0.053 0.000 2.733 12 V HA 0.408 4.528 4.120 -0.001 0.000 0.306 12 V C -0.650 175.469 176.094 0.043 0.000 1.084 12 V CA -0.713 61.603 62.300 0.026 0.000 0.905 12 V CB 2.090 33.905 31.823 -0.014 0.000 1.010 12 V HN 0.861 nan 8.190 nan 0.000 0.424 13 Q N 5.363 125.181 119.800 0.031 0.000 2.428 13 Q HA 0.224 4.563 4.340 -0.001 0.000 0.276 13 Q C -2.349 173.667 176.000 0.027 0.000 1.059 13 Q CA -1.114 54.707 55.803 0.030 0.000 0.923 13 Q CB 0.182 28.929 28.738 0.014 0.000 1.283 13 Q HN 0.541 nan 8.270 nan 0.000 0.447 14 P HA 0.019 nan 4.420 nan 0.000 0.269 14 P C 0.494 177.806 177.300 0.019 0.000 1.215 14 P CA 0.844 63.963 63.100 0.032 0.000 0.780 14 P CB 0.403 32.123 31.700 0.034 0.000 0.898 15 G N 0.904 109.716 108.800 0.021 0.000 2.184 15 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.264 15 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.264 15 G C 0.677 175.574 174.900 -0.004 0.000 0.975 15 G CA 0.080 45.186 45.100 0.011 0.000 0.642 15 G HN 0.878 nan 8.290 nan 0.000 0.536 16 G N -0.853 107.942 108.800 -0.009 0.000 2.510 16 G HA2 0.647 4.607 3.960 -0.001 0.000 0.280 16 G HA3 0.647 4.607 3.960 -0.001 0.000 0.280 16 G C -0.080 174.786 174.900 -0.056 0.000 1.386 16 G CA 0.579 45.662 45.100 -0.029 0.000 1.047 16 G HN 0.885 nan 8.290 nan 0.000 0.527 17 S N -1.543 114.110 115.700 -0.079 0.000 2.570 17 S HA 0.712 5.181 4.470 -0.001 0.000 0.286 17 S C -1.425 173.087 174.600 -0.148 0.000 1.099 17 S CA -0.336 57.789 58.200 -0.125 0.000 0.913 17 S CB 1.855 64.985 63.200 -0.117 0.000 1.085 17 S HN 0.539 nan 8.310 nan 0.000 0.480 18 L N 1.821 122.914 121.223 -0.216 0.000 2.505 18 L HA 0.576 4.916 4.340 -0.001 0.000 0.259 18 L C -1.045 175.657 176.870 -0.279 0.000 0.952 18 L CA -0.290 54.417 54.840 -0.222 0.000 0.840 18 L CB 2.012 43.930 42.059 -0.234 0.000 1.358 18 L HN 0.702 nan 8.230 nan 0.000 0.409 19 R N 4.154 124.524 120.500 -0.217 0.000 2.393 19 R HA 0.720 5.059 4.340 -0.001 0.000 0.315 19 R C -1.620 174.584 176.300 -0.160 0.000 0.952 19 R CA -0.591 55.383 56.100 -0.212 0.000 0.842 19 R CB 0.965 31.164 30.300 -0.168 0.000 1.163 19 R HN 0.697 nan 8.270 nan 0.000 0.450 20 L N 3.158 124.242 121.223 -0.231 0.000 2.325 20 L HA 0.461 4.800 4.340 -0.001 0.000 0.279 20 L C 0.078 177.005 176.870 0.095 0.000 1.054 20 L CA -0.621 54.127 54.840 -0.153 0.000 0.804 20 L CB 1.839 43.650 42.059 -0.414 0.000 1.200 20 L HN 0.745 nan 8.230 nan 0.000 0.436 21 S N 0.970 116.799 115.700 0.214 0.000 2.568 21 S HA 0.569 5.038 4.470 -0.001 0.000 0.293 21 S C -0.880 173.865 174.600 0.242 0.000 1.089 21 S CA -0.793 57.547 58.200 0.234 0.000 0.945 21 S CB 2.003 65.312 63.200 0.182 0.000 1.077 21 S HN 0.716 nan 8.310 nan 0.000 0.485 22 c N 2.964 121.634 118.600 0.118 0.000 2.654 22 c HA 0.781 5.350 4.570 -0.001 0.000 0.315 22 c C 0.286 174.323 174.090 -0.087 0.000 1.054 22 c CA -0.135 56.219 56.329 0.042 0.000 1.419 22 c CB -0.795 41.687 42.510 -0.047 0.000 1.889 22 c HN 1.186 nan 8.230 nan 0.000 0.447 23 A N 4.977 127.743 122.820 -0.091 0.000 2.362 23 A HA 0.682 5.001 4.320 -0.001 0.000 0.276 23 A C 0.606 178.107 177.584 -0.138 0.000 1.153 23 A CA 0.370 52.311 52.037 -0.160 0.000 0.813 23 A CB 0.348 19.280 19.000 -0.114 0.000 1.081 23 A HN 1.221 nan 8.150 nan 0.000 0.507 24 T N -0.225 114.187 114.554 -0.237 0.000 2.940 24 T HA 0.874 5.224 4.350 -0.001 0.000 0.288 24 T C -0.129 174.420 174.700 -0.251 0.000 1.045 24 T CA 0.028 62.037 62.100 -0.153 0.000 1.018 24 T CB 1.525 70.358 68.868 -0.057 0.000 1.151 24 T HN 1.834 nan 8.240 nan 0.000 0.529 25 S N -1.515 114.082 115.700 -0.172 0.000 2.595 25 S HA 0.658 5.127 4.470 -0.001 0.000 0.270 25 S C 0.544 175.097 174.600 -0.079 0.000 1.145 25 S CA -0.177 57.903 58.200 -0.200 0.000 0.825 25 S CB 0.839 63.968 63.200 -0.118 0.000 1.107 25 S HN 2.479 nan 8.310 nan 0.000 0.461 26 G N 0.111 108.863 108.800 -0.080 0.000 2.157 26 G HA2 0.052 4.012 3.960 -0.001 0.000 0.239 26 G HA3 0.052 4.012 3.960 -0.001 0.000 0.239 26 G C -0.201 174.794 174.900 0.158 0.000 0.982 26 G CA 0.589 45.708 45.100 0.031 0.000 0.650 26 G HN 2.139 nan 8.290 nan 0.000 0.527 27 F N -2.669 117.250 119.950 -0.052 0.000 2.770 27 F HA 0.648 5.174 4.527 -0.002 0.000 0.313 27 F C -0.212 175.653 175.800 0.108 0.000 1.154 27 F CA -0.890 57.111 58.000 0.003 0.000 0.923 27 F CB 0.357 39.295 39.000 -0.102 0.000 1.301 27 F HN 0.029 nan 8.300 nan 0.000 0.449 28 T N 3.714 118.439 114.554 0.285 0.000 2.840 28 T HA 0.058 4.408 4.350 -0.001 0.000 0.276 28 T C 0.818 175.721 174.700 0.339 0.000 0.912 28 T CA 0.157 62.385 62.100 0.212 0.000 1.116 28 T CB -0.538 68.454 68.868 0.208 0.000 0.895 28 T HN 0.570 nan 8.240 nan 0.000 0.570 29 F N 3.999 123.871 119.950 -0.129 0.000 2.043 29 F HA -0.251 4.275 4.527 -0.001 0.000 0.297 29 F C 2.711 178.644 175.800 0.222 0.000 1.118 29 F CA 2.398 60.365 58.000 -0.057 0.000 1.202 29 F CB -0.921 37.946 39.000 -0.222 0.000 0.965 29 F HN 0.596 nan 8.300 nan 0.000 0.482 30 T N -2.809 111.848 114.554 0.172 0.000 2.946 30 T HA -0.187 4.163 4.350 -0.001 0.000 0.271 30 T C 1.576 176.350 174.700 0.124 0.000 1.104 30 T CA 1.491 63.687 62.100 0.159 0.000 1.114 30 T CB -0.591 68.424 68.868 0.245 0.000 0.867 30 T HN 0.230 nan 8.240 nan 0.000 0.513 31 D N 0.080 120.543 120.400 0.106 0.000 2.317 31 D HA 0.134 4.773 4.640 -0.001 0.000 0.211 31 D C -0.307 175.877 176.300 -0.194 0.000 0.966 31 D CA 0.555 54.511 54.000 -0.072 0.000 0.876 31 D CB 0.043 40.727 40.800 -0.193 0.000 0.927 31 D HN 0.527 nan 8.370 nan 0.000 0.519 32 Y N -0.920 119.408 120.300 0.048 0.000 2.509 32 Y HA 0.307 4.857 4.550 -0.001 0.000 0.341 32 Y C -0.039 175.910 175.900 0.081 0.000 1.038 32 Y CA -1.194 56.931 58.100 0.041 0.000 1.089 32 Y CB 0.854 39.332 38.460 0.030 0.000 1.241 32 Y HN -0.225 nan 8.280 nan 0.000 0.468 33 Y N 2.292 122.594 120.300 0.002 0.000 2.336 33 Y HA 0.343 4.892 4.550 -0.001 0.000 0.331 33 Y C 0.052 175.930 175.900 -0.037 0.000 1.211 33 Y CA -0.970 57.079 58.100 -0.086 0.000 1.346 33 Y CB 0.642 38.943 38.460 -0.264 0.000 1.271 33 Y HN 0.306 nan 8.280 nan 0.000 0.538 34 M N 1.956 121.640 119.600 0.140 0.000 2.395 34 M HA 0.404 4.883 4.480 -0.001 0.000 0.307 34 M C -0.695 175.654 176.300 0.083 0.000 1.091 34 M CA -0.586 54.739 55.300 0.043 0.000 0.919 34 M CB 2.040 34.643 32.600 0.004 0.000 1.662 34 M HN 0.506 nan 8.290 nan 0.000 0.440 35 S N 1.134 116.809 115.700 -0.040 0.000 2.648 35 S HA 0.749 5.218 4.470 -0.001 0.000 0.305 35 S C -1.616 172.838 174.600 -0.242 0.000 1.094 35 S CA -0.674 57.536 58.200 0.017 0.000 0.983 35 S CB 1.669 64.976 63.200 0.178 0.000 1.101 35 S HN 0.638 nan 8.310 nan 0.000 0.514 36 W N 0.762 122.045 121.300 -0.028 0.000 2.656 36 W HA 0.683 5.342 4.660 -0.001 0.000 0.327 36 W C -1.097 175.419 176.519 -0.006 0.000 1.041 36 W CA -0.523 56.846 57.345 0.040 0.000 1.229 36 W CB 1.452 30.975 29.460 0.106 0.000 1.397 36 W HN 0.340 nan 8.180 nan 0.000 0.479 37 V N 3.919 124.058 119.914 0.376 0.000 2.823 37 V HA 0.655 4.774 4.120 -0.001 0.000 0.312 37 V C -0.253 176.060 176.094 0.365 0.000 1.072 37 V CA -1.280 61.230 62.300 0.350 0.000 0.937 37 V CB 1.997 34.086 31.823 0.444 0.000 1.013 37 V HN 0.602 nan 8.190 nan 0.000 0.430 38 R N 2.695 123.302 120.500 0.178 0.000 2.888 38 R HA 0.830 5.169 4.340 -0.001 0.000 0.266 38 R C -1.175 175.147 176.300 0.037 0.000 1.020 38 R CA -0.939 55.111 56.100 -0.083 0.000 0.963 38 R CB 2.321 32.262 30.300 -0.598 0.000 1.197 38 R HN 0.627 nan 8.270 nan 0.000 0.481 39 Q N 1.574 121.362 119.800 -0.021 0.000 2.374 39 Q HA 0.395 4.734 4.340 -0.001 0.000 0.250 39 Q C -2.703 173.302 176.000 0.007 0.000 0.918 39 Q CA -2.064 53.777 55.803 0.063 0.000 0.778 39 Q CB 2.815 31.675 28.738 0.203 0.000 1.328 39 Q HN 0.467 nan 8.270 nan 0.000 0.445 40 P HA 0.227 nan 4.420 nan 0.000 0.274 40 P C -2.587 174.738 177.300 0.042 0.000 1.231 40 P CA -1.241 61.873 63.100 0.024 0.000 0.790 40 P CB 0.224 31.946 31.700 0.036 0.000 0.951 41 P HA -0.000 nan 4.420 nan 0.000 0.262 41 P C 0.986 178.318 177.300 0.054 0.000 1.182 41 P CA 1.463 64.590 63.100 0.045 0.000 0.761 41 P CB -0.123 31.603 31.700 0.043 0.000 0.795 42 G N 1.714 110.545 108.800 0.050 0.000 2.175 42 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.265 42 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.265 42 G C 0.181 175.108 174.900 0.046 0.000 0.979 42 G CA 0.311 45.440 45.100 0.049 0.000 0.663 42 G HN 0.545 nan 8.290 nan 0.000 0.533 43 K N -0.475 119.953 120.400 0.047 0.000 2.331 43 K HA 0.806 5.125 4.320 -0.001 0.000 0.238 43 K C 0.430 177.058 176.600 0.048 0.000 1.058 43 K CA -0.422 55.892 56.287 0.046 0.000 0.871 43 K CB 1.542 34.069 32.500 0.046 0.000 1.292 43 K HN 0.450 nan 8.250 nan 0.000 0.470 44 A N 0.996 123.845 122.820 0.048 0.000 2.351 44 A HA 0.342 4.662 4.320 -0.001 0.000 0.257 44 A C -0.032 177.597 177.584 0.074 0.000 1.087 44 A CA -0.458 51.611 52.037 0.053 0.000 0.798 44 A CB -0.118 18.913 19.000 0.050 0.000 1.033 44 A HN 0.578 nan 8.150 nan 0.000 0.488 45 L N 1.018 122.292 121.223 0.086 0.000 2.485 45 L HA 0.176 4.515 4.340 -0.001 0.000 0.275 45 L C 0.777 177.742 176.870 0.158 0.000 1.207 45 L CA 0.509 55.429 54.840 0.134 0.000 0.855 45 L CB 0.246 42.389 42.059 0.138 0.000 1.114 45 L HN 0.807 nan 8.230 nan 0.000 0.485 46 E N 2.570 122.879 120.200 0.181 0.000 2.241 46 E HA 0.115 4.464 4.350 -0.001 0.000 0.263 46 E C -1.477 175.278 176.600 0.259 0.000 0.882 46 E CA -0.819 55.696 56.400 0.192 0.000 0.769 46 E CB 1.156 30.926 29.700 0.116 0.000 1.185 46 E HN 0.470 nan 8.360 nan 0.000 0.415 47 W N 6.293 127.671 121.300 0.129 0.000 2.251 47 W HA 0.113 4.772 4.660 -0.002 0.000 0.327 47 W C -0.226 176.375 176.519 0.138 0.000 1.361 47 W CA 0.152 57.583 57.345 0.144 0.000 1.234 47 W CB 0.559 30.089 29.460 0.117 0.000 1.212 47 W HN 0.662 nan 8.180 nan 0.000 0.557 48 L N 5.120 126.034 121.223 -0.516 0.000 2.500 48 L HA 0.483 4.822 4.340 -0.001 0.000 0.219 48 L C 1.190 177.502 176.870 -0.931 0.000 1.057 48 L CA 0.606 55.190 54.840 -0.427 0.000 0.854 48 L CB -0.372 41.669 42.059 -0.029 0.000 1.078 48 L HN 0.681 nan 8.230 nan 0.000 0.480 49 G N 0.093 107.863 108.800 -1.717 0.000 2.337 49 G HA2 0.289 4.249 3.960 -0.001 0.000 0.298 49 G HA3 0.289 4.249 3.960 -0.001 0.000 0.298 49 G C -1.935 172.622 174.900 -0.571 0.000 1.335 49 G CA -0.464 43.685 45.100 -1.586 0.000 0.875 49 G HN -0.075 nan 8.290 nan 0.000 0.579 50 F N -1.256 118.631 119.950 -0.105 0.000 2.643 50 F HA 0.905 5.431 4.527 -0.001 0.000 0.314 50 F C -1.045 174.746 175.800 -0.015 0.000 1.096 50 F CA -2.403 55.653 58.000 0.094 0.000 0.953 50 F CB 1.602 40.811 39.000 0.348 0.000 1.345 50 F HN 0.663 nan 8.300 nan 0.000 0.468 51 I N 2.440 123.261 120.570 0.418 0.000 2.465 51 I HA 0.515 4.684 4.170 -0.001 0.000 0.291 51 I C 0.110 176.247 176.117 0.033 0.000 1.014 51 I CA -0.640 60.799 61.300 0.231 0.000 1.093 51 I CB 1.767 39.877 38.000 0.183 0.000 1.267 51 I HN 0.771 nan 8.210 nan 0.000 0.431 52 R N 3.937 124.315 120.500 -0.204 0.000 0.907 52 R HA 0.276 4.615 4.340 -0.001 0.000 0.051 52 R C 0.422 176.519 176.300 -0.338 0.000 0.449 52 R CA 0.035 55.631 56.100 -0.839 0.000 2.146 52 R CB -0.115 29.640 30.300 -0.909 0.000 0.497 52 R HN 0.763 nan 8.270 nan 0.000 0.796 53 N N -0.612 117.954 118.700 -0.223 0.000 2.850 53 N HA -0.160 4.580 4.740 -0.001 0.000 0.249 53 N C 0.312 175.684 175.510 -0.230 0.000 1.060 53 N CA 0.829 53.767 53.050 -0.186 0.000 0.825 53 N CB -1.161 37.220 38.487 -0.177 0.000 1.132 53 N HN 0.885 nan 8.380 nan 0.000 0.564 54 G N 0.028 108.625 108.800 -0.338 0.000 2.203 54 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.263 54 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.263 54 G C 0.291 175.090 174.900 -0.169 0.000 1.012 54 G CA 0.890 45.827 45.100 -0.272 0.000 0.749 54 G HN 0.579 nan 8.290 nan 0.000 0.512 55 Y N -1.664 118.602 120.300 -0.057 0.000 3.825 55 Y HA -0.289 4.261 4.550 -0.001 0.000 0.221 55 Y C 1.798 177.685 175.900 -0.023 0.000 1.195 55 Y CA 1.479 59.547 58.100 -0.054 0.000 1.699 55 Y CB -2.883 35.573 38.460 -0.006 0.000 1.531 55 Y HN 1.080 nan 8.280 nan 0.000 0.640 56 T N -1.791 112.790 114.554 0.044 0.000 2.802 56 T HA 0.515 4.864 4.350 -0.001 0.000 0.305 56 T C 0.685 175.436 174.700 0.085 0.000 1.053 56 T CA -0.078 62.063 62.100 0.069 0.000 1.058 56 T CB 2.001 70.897 68.868 0.046 0.000 0.988 56 T HN 0.487 nan 8.240 nan 0.000 0.539 57 T N -1.020 113.577 114.554 0.073 0.000 2.932 57 T HA 0.734 5.083 4.350 -0.001 0.000 0.289 57 T C -1.081 173.508 174.700 -0.186 0.000 1.039 57 T CA -1.026 61.048 62.100 -0.043 0.000 1.024 57 T CB 1.986 70.814 68.868 -0.066 0.000 1.090 57 T HN 0.655 nan 8.240 nan 0.000 0.496 58 E N 0.333 120.198 120.200 -0.558 0.000 2.356 58 E HA 0.512 4.861 4.350 -0.001 0.000 0.275 58 E C -1.640 174.459 176.600 -0.835 0.000 0.904 58 E CA -0.534 55.544 56.400 -0.537 0.000 0.757 58 E CB 2.426 31.750 29.700 -0.626 0.000 1.232 58 E HN 0.756 nan 8.360 nan 0.000 0.442 59 Y N -0.565 119.687 120.300 -0.080 0.000 2.605 59 Y HA 0.332 4.881 4.550 -0.001 0.000 0.343 59 Y C 0.660 176.578 175.900 0.030 0.000 1.036 59 Y CA -0.838 57.187 58.100 -0.126 0.000 1.065 59 Y CB 1.736 40.148 38.460 -0.081 0.000 1.288 59 Y HN 0.408 nan 8.280 nan 0.000 0.481 60 S N 0.076 115.858 115.700 0.137 0.000 2.632 60 S HA 0.557 5.026 4.470 -0.001 0.000 0.271 60 S C 1.004 175.677 174.600 0.123 0.000 1.260 60 S CA -0.221 58.114 58.200 0.226 0.000 1.010 60 S CB 1.488 64.793 63.200 0.174 0.000 0.965 60 S HN 0.901 nan 8.310 nan 0.000 0.534 61 A N 1.595 124.478 122.820 0.105 0.000 2.019 61 A HA -0.035 4.285 4.320 -0.001 0.000 0.219 61 A C 2.280 179.862 177.584 -0.004 0.000 1.164 61 A CA 1.660 53.727 52.037 0.050 0.000 0.644 61 A CB -1.449 17.581 19.000 0.050 0.000 0.805 61 A HN 1.295 nan 8.150 nan 0.000 0.449 62 S N -0.654 115.036 115.700 -0.017 0.000 2.515 62 S HA 0.036 4.505 4.470 -0.001 0.000 0.231 62 S C 1.162 175.644 174.600 -0.196 0.000 0.987 62 S CA 1.133 59.286 58.200 -0.078 0.000 0.936 62 S CB -0.335 62.831 63.200 -0.056 0.000 0.766 62 S HN 1.199 nan 8.310 nan 0.000 0.528 63 V N -3.379 116.396 119.914 -0.231 0.000 3.382 63 V HA 0.448 4.567 4.120 -0.001 0.000 0.296 63 V C 0.237 176.152 176.094 -0.299 0.000 1.529 63 V CA -0.622 61.415 62.300 -0.438 0.000 1.048 63 V CB -0.651 30.718 31.823 -0.756 0.000 0.878 63 V HN 0.253 nan 8.190 nan 0.000 0.442 64 K N 1.525 121.815 120.400 -0.184 0.000 2.484 64 K HA 0.390 4.709 4.320 -0.001 0.000 0.280 64 K C 1.392 177.868 176.600 -0.208 0.000 1.013 64 K CA 1.489 57.642 56.287 -0.222 0.000 1.029 64 K CB 0.233 32.704 32.500 -0.048 0.000 0.902 64 K HN 0.892 nan 8.250 nan 0.000 0.481 65 G N 3.838 112.478 108.800 -0.267 0.000 2.268 65 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.240 65 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.240 65 G C 0.957 175.794 174.900 -0.104 0.000 1.010 65 G CA 0.452 45.461 45.100 -0.151 0.000 0.618 65 G HN 0.706 nan 8.290 nan 0.000 0.516 66 R N -1.228 119.227 120.500 -0.075 0.000 2.164 66 R HA 0.376 4.715 4.340 -0.001 0.000 0.198 66 R C 0.195 176.643 176.300 0.246 0.000 1.028 66 R CA 0.247 56.399 56.100 0.087 0.000 1.083 66 R CB 0.272 30.662 30.300 0.150 0.000 1.026 66 R HN 0.255 nan 8.270 nan 0.000 0.514 67 F N 1.306 121.122 119.950 -0.224 0.000 2.404 67 F HA 0.354 4.880 4.527 -0.001 0.000 0.339 67 F C 0.215 175.855 175.800 -0.266 0.000 1.105 67 F CA -0.757 57.122 58.000 -0.202 0.000 1.087 67 F CB 1.831 40.755 39.000 -0.126 0.000 1.143 67 F HN -0.276 nan 8.300 nan 0.000 0.491 68 T N 4.986 119.550 114.554 0.016 0.000 2.809 68 T HA 0.587 4.936 4.350 -0.001 0.000 0.284 68 T C -0.076 174.731 174.700 0.178 0.000 0.992 68 T CA -0.410 61.742 62.100 0.088 0.000 0.957 68 T CB 0.903 69.782 68.868 0.019 0.000 0.942 68 T HN 0.249 nan 8.240 nan 0.000 0.439 69 I N 3.247 124.038 120.570 0.368 0.000 2.428 69 I HA 0.592 4.762 4.170 -0.001 0.000 0.296 69 I C 0.554 176.828 176.117 0.261 0.000 0.985 69 I CA -0.224 61.246 61.300 0.283 0.000 1.260 69 I CB 1.434 39.613 38.000 0.298 0.000 1.389 69 I HN 0.737 nan 8.210 nan 0.000 0.484 70 S N 5.603 121.480 115.700 0.295 0.000 2.656 70 S HA 0.774 5.244 4.470 -0.001 0.000 0.273 70 S C -1.044 173.756 174.600 0.334 0.000 1.168 70 S CA -1.148 57.213 58.200 0.268 0.000 0.817 70 S CB 2.413 65.743 63.200 0.216 0.000 1.146 70 S HN 0.763 nan 8.310 nan 0.000 0.475 71 R N 0.070 120.720 120.500 0.250 0.000 2.651 71 R HA 0.578 4.917 4.340 -0.001 0.000 0.278 71 R C -2.117 174.293 176.300 0.182 0.000 1.010 71 R CA -0.654 55.588 56.100 0.237 0.000 0.896 71 R CB 1.568 31.978 30.300 0.184 0.000 1.211 71 R HN 0.607 nan 8.270 nan 0.000 0.456 72 D N 2.298 122.807 120.400 0.183 0.000 2.485 72 D HA 0.146 4.785 4.640 -0.001 0.000 0.221 72 D C -0.099 176.233 176.300 0.054 0.000 1.112 72 D CA -0.390 53.683 54.000 0.122 0.000 0.911 72 D CB 0.744 41.644 40.800 0.167 0.000 1.019 72 D HN 0.492 nan 8.370 nan 0.000 0.516 73 N N 1.140 119.874 118.700 0.057 0.000 2.205 73 N HA -0.181 4.558 4.740 -0.001 0.000 0.186 73 N C 1.810 177.343 175.510 0.038 0.000 1.015 73 N CA 1.110 54.230 53.050 0.117 0.000 0.862 73 N CB -0.013 38.469 38.487 -0.009 0.000 0.986 73 N HN 0.477 nan 8.380 nan 0.000 0.429 74 S N 0.493 116.192 115.700 -0.001 0.000 2.399 74 S HA -0.106 4.364 4.470 -0.001 0.000 0.231 74 S C 1.591 176.148 174.600 -0.071 0.000 1.022 74 S CA 0.855 59.043 58.200 -0.020 0.000 0.983 74 S CB -0.208 62.986 63.200 -0.009 0.000 0.803 74 S HN 0.382 nan 8.310 nan 0.000 0.480 75 Q N 1.162 120.896 119.800 -0.111 0.000 2.282 75 Q HA 0.227 4.566 4.340 -0.001 0.000 0.206 75 Q C 0.233 176.023 176.000 -0.351 0.000 0.878 75 Q CA 0.349 56.049 55.803 -0.172 0.000 0.944 75 Q CB 0.569 29.238 28.738 -0.116 0.000 1.100 75 Q HN 0.802 nan 8.270 nan 0.000 0.509 76 S N 0.099 115.496 115.700 -0.505 0.000 3.628 76 S HA -0.187 4.282 4.470 -0.001 0.000 0.373 76 S C -0.122 173.657 174.600 -1.369 0.000 0.968 76 S CA 0.337 57.747 58.200 -1.317 0.000 1.215 76 S CB -2.365 60.207 63.200 -1.048 0.000 0.912 76 S HN 0.383 nan 8.310 nan 0.000 0.495 77 I N 0.965 121.041 120.570 -0.824 0.000 2.474 77 I HA 0.654 4.823 4.170 -0.001 0.000 0.294 77 I C -0.036 175.851 176.117 -0.384 0.000 1.005 77 I CA -1.185 59.771 61.300 -0.573 0.000 1.113 77 I CB 1.776 39.471 38.000 -0.508 0.000 1.289 77 I HN 0.418 nan 8.210 nan 0.000 0.436 78 L N 6.688 127.782 121.223 -0.215 0.000 2.317 78 L HA 0.558 4.897 4.340 -0.001 0.000 0.281 78 L C -1.491 175.380 176.870 0.001 0.000 1.024 78 L CA 0.006 54.885 54.840 0.065 0.000 0.810 78 L CB 1.086 43.269 42.059 0.207 0.000 1.240 78 L HN 0.297 nan 8.230 nan 0.000 0.427 79 Y N 4.402 124.953 120.300 0.418 0.000 2.562 79 Y HA 0.710 5.260 4.550 -0.001 0.000 0.343 79 Y C -0.823 175.144 175.900 0.112 0.000 1.025 79 Y CA -0.882 57.379 58.100 0.268 0.000 1.082 79 Y CB 1.952 40.469 38.460 0.094 0.000 1.264 79 Y HN 0.520 nan 8.280 nan 0.000 0.478 80 L N 2.625 123.753 121.223 -0.157 0.000 2.518 80 L HA 0.456 4.796 4.340 -0.001 0.000 0.262 80 L C -1.201 175.393 176.870 -0.461 0.000 0.982 80 L CA -0.581 53.893 54.840 -0.610 0.000 0.873 80 L CB 1.300 42.409 42.059 -1.583 0.000 1.198 80 L HN 0.640 nan 8.230 nan 0.000 0.427 81 Q N 4.270 123.890 119.800 -0.301 0.000 2.294 81 Q HA 0.617 4.956 4.340 -0.001 0.000 0.257 81 Q C -0.795 174.909 176.000 -0.495 0.000 0.955 81 Q CA 0.379 55.987 55.803 -0.323 0.000 0.936 81 Q CB 1.041 29.660 28.738 -0.198 0.000 1.188 81 Q HN 0.749 nan 8.270 nan 0.000 0.420 82 M N 2.896 122.106 119.600 -0.649 0.000 2.623 82 M HA 0.719 5.198 4.480 -0.001 0.000 0.251 82 M C -0.525 175.495 176.300 -0.467 0.000 1.009 82 M CA -0.751 53.964 55.300 -0.976 0.000 1.155 82 M CB 1.471 33.295 32.600 -1.294 0.000 1.428 82 M HN 0.615 nan 8.290 nan 0.000 0.640 83 R N -1.937 118.633 120.500 0.116 0.000 4.011 83 R HA 0.100 4.439 4.340 -0.001 0.000 0.240 83 R C -0.171 176.190 176.300 0.102 0.000 0.887 83 R CA -0.065 56.089 56.100 0.089 0.000 0.782 83 R CB -0.629 29.715 30.300 0.073 0.000 1.409 83 R HN 0.759 nan 8.270 nan 0.000 0.498 84 A N 1.176 124.049 122.820 0.087 0.000 1.902 84 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 84 A C 1.574 179.222 177.584 0.107 0.000 1.181 84 A CA 1.951 54.047 52.037 0.099 0.000 0.623 84 A CB -0.721 18.329 19.000 0.084 0.000 0.818 84 A HN 0.729 nan 8.150 nan 0.000 0.443 85 E N -0.450 119.804 120.200 0.089 0.000 2.515 85 E HA -0.153 4.196 4.350 -0.001 0.000 0.201 85 E C 0.006 176.670 176.600 0.107 0.000 1.071 85 E CA 0.972 57.422 56.400 0.083 0.000 0.880 85 E CB -0.255 29.478 29.700 0.056 0.000 0.828 85 E HN 0.455 nan 8.360 nan 0.000 0.540 86 D N 0.976 121.469 120.400 0.156 0.000 2.339 86 D HA 0.054 4.693 4.640 -0.001 0.000 0.217 86 D C -0.170 176.310 176.300 0.300 0.000 1.050 86 D CA 0.181 54.338 54.000 0.261 0.000 0.856 86 D CB 0.378 41.387 40.800 0.348 0.000 0.922 86 D HN -0.004 nan 8.370 nan 0.000 0.518 87 S N 0.650 116.471 115.700 0.201 0.000 2.516 87 S HA 0.510 4.980 4.470 -0.001 0.000 0.282 87 S C 0.311 175.000 174.600 0.148 0.000 1.286 87 S CA -0.232 58.079 58.200 0.186 0.000 1.066 87 S CB 1.154 64.440 63.200 0.143 0.000 0.884 87 S HN 0.353 nan 8.310 nan 0.000 0.491 88 A N 3.112 126.029 122.820 0.163 0.000 2.415 88 A HA 0.590 4.909 4.320 -0.001 0.000 0.294 88 A C -0.747 176.850 177.584 0.022 0.000 1.019 88 A CA -0.944 51.105 52.037 0.019 0.000 0.603 88 A CB 0.378 19.283 19.000 -0.158 0.000 1.382 88 A HN 0.501 nan 8.150 nan 0.000 0.483 89 T N 1.364 115.864 114.554 -0.090 0.000 2.767 89 T HA 0.581 4.930 4.350 -0.001 0.000 0.288 89 T C -1.258 173.271 174.700 -0.285 0.000 0.963 89 T CA 0.526 62.545 62.100 -0.136 0.000 1.019 89 T CB -0.089 68.654 68.868 -0.207 0.000 0.923 89 T HN 0.332 nan 8.240 nan 0.000 0.468 90 Y N 2.461 122.676 120.300 -0.142 0.000 2.330 90 Y HA 0.491 5.040 4.550 -0.001 0.000 0.336 90 Y C -0.349 175.568 175.900 0.030 0.000 1.036 90 Y CA -0.889 57.246 58.100 0.059 0.000 1.125 90 Y CB 0.864 39.425 38.460 0.169 0.000 1.194 90 Y HN 0.568 nan 8.280 nan 0.000 0.469 91 Y N 1.620 122.219 120.300 0.498 0.000 2.429 91 Y HA 0.562 5.112 4.550 -0.002 0.000 0.342 91 Y C 0.022 176.022 175.900 0.166 0.000 1.004 91 Y CA -1.445 56.885 58.100 0.383 0.000 1.075 91 Y CB 1.343 40.092 38.460 0.482 0.000 1.214 91 Y HN 0.681 nan 8.280 nan 0.000 0.455 92 c N 0.581 119.150 118.600 -0.051 0.000 2.397 92 c HA 1.022 5.591 4.570 -0.001 0.000 0.343 92 c C -0.060 173.795 174.090 -0.392 0.000 1.188 92 c CA -0.930 54.991 56.329 -0.679 0.000 1.992 92 c CB 0.461 42.298 42.510 -1.122 0.000 2.358 92 c HN 1.012 nan 8.230 nan 0.000 0.518 93 A N 2.006 124.505 122.820 -0.534 0.000 2.455 93 A HA 0.778 5.097 4.320 -0.001 0.000 0.300 93 A C -0.548 176.786 177.584 -0.416 0.000 1.040 93 A CA -0.601 51.057 52.037 -0.632 0.000 0.697 93 A CB 1.008 19.232 19.000 -1.293 0.000 1.265 93 A HN 1.046 nan 8.150 nan 0.000 0.407 94 R N 1.399 121.691 120.500 -0.346 0.000 2.390 94 R HA 0.270 4.609 4.340 -0.001 0.000 0.291 94 R C -1.270 174.866 176.300 -0.274 0.000 1.070 94 R CA -0.346 55.567 56.100 -0.312 0.000 1.014 94 R CB 0.482 30.437 30.300 -0.575 0.000 1.007 94 R HN 0.610 nan 8.270 nan 0.000 0.466 95 D N 3.839 124.155 120.400 -0.139 0.000 2.896 95 D HA 0.193 4.832 4.640 -0.001 0.000 0.240 95 D C 0.168 176.451 176.300 -0.027 0.000 1.193 95 D CA 0.197 54.143 54.000 -0.090 0.000 0.983 95 D CB 0.825 41.595 40.800 -0.051 0.000 1.074 95 D HN 0.674 nan 8.370 nan 0.000 0.496 96 G N -1.171 107.578 108.800 -0.084 0.000 2.613 96 G HA2 0.362 4.321 3.960 -0.001 0.000 0.303 96 G HA3 0.362 4.321 3.960 -0.001 0.000 0.303 96 G C 0.407 175.266 174.900 -0.067 0.000 1.312 96 G CA -0.670 44.445 45.100 0.025 0.000 1.036 96 G HN 0.089 nan 8.290 nan 0.000 0.513 97 S N -1.437 114.197 115.700 -0.110 0.000 3.533 97 S HA -0.237 4.232 4.470 -0.001 0.000 0.347 97 S C 0.127 174.690 174.600 -0.063 0.000 1.101 97 S CA 1.404 59.525 58.200 -0.132 0.000 1.009 97 S CB -1.653 61.526 63.200 -0.035 0.000 0.916 97 S HN 1.312 nan 8.310 nan 0.000 0.496 98 Y N -3.653 116.623 120.300 -0.040 0.000 3.825 98 Y HA -0.184 4.365 4.550 -0.001 0.000 0.221 98 Y C 0.819 176.676 175.900 -0.072 0.000 1.195 98 Y CA 1.365 59.419 58.100 -0.076 0.000 1.699 98 Y CB -1.995 36.426 38.460 -0.064 0.000 1.531 98 Y HN 0.960 nan 8.280 nan 0.000 0.640 99 A N -1.114 121.717 122.820 0.019 0.000 5.450 99 A HA 0.847 5.166 4.320 -0.001 0.000 0.198 99 A C -0.759 176.801 177.584 -0.039 0.000 0.883 99 A CA -0.607 51.435 52.037 0.009 0.000 0.784 99 A CB 0.732 19.755 19.000 0.038 0.000 2.043 99 A HN 0.090 nan 8.150 nan 0.000 0.994 100 M N 2.083 121.666 119.600 -0.028 0.000 1.987 100 M HA 0.250 4.729 4.480 -0.001 0.000 0.298 100 M C -0.542 175.719 176.300 -0.065 0.000 0.892 100 M CA -0.395 54.810 55.300 -0.158 0.000 0.885 100 M CB 1.233 33.676 32.600 -0.261 0.000 1.469 100 M HN 0.794 nan 8.290 nan 0.000 0.389 101 D N 0.995 121.314 120.400 -0.134 0.000 2.301 101 D HA -0.031 4.609 4.640 -0.001 0.000 0.206 101 D C -0.352 175.709 176.300 -0.398 0.000 0.979 101 D CA 1.052 54.931 54.000 -0.202 0.000 0.874 101 D CB 0.141 40.798 40.800 -0.238 0.000 0.968 101 D HN 0.336 nan 8.370 nan 0.000 0.510 102 Y N -0.962 119.284 120.300 -0.089 0.000 2.373 102 Y HA 0.447 4.996 4.550 -0.002 0.000 0.336 102 Y C -0.920 174.960 175.900 -0.034 0.000 0.979 102 Y CA -1.244 56.853 58.100 -0.003 0.000 1.080 102 Y CB 1.417 39.785 38.460 -0.153 0.000 1.190 102 Y HN -0.229 nan 8.280 nan 0.000 0.446 103 W N 1.275 122.591 121.300 0.028 0.000 2.689 103 W HA 0.703 5.363 4.660 -0.001 0.000 0.340 103 W C 0.487 177.049 176.519 0.071 0.000 1.060 103 W CA -1.108 56.246 57.345 0.014 0.000 1.218 103 W CB 1.349 30.775 29.460 -0.056 0.000 1.410 103 W HN 0.692 nan 8.180 nan 0.000 0.528 104 G N 1.207 110.208 108.800 0.336 0.000 2.653 104 G HA2 0.179 4.138 3.960 -0.001 0.000 0.265 104 G HA3 0.179 4.138 3.960 -0.001 0.000 0.265 104 G C 0.641 175.759 174.900 0.364 0.000 1.237 104 G CA -0.338 44.924 45.100 0.270 0.000 0.946 104 G HN 0.527 nan 8.290 nan 0.000 0.522 105 Q N -0.251 119.707 119.800 0.264 0.000 2.451 105 Q HA 0.246 4.586 4.340 -0.001 0.000 0.206 105 Q C 0.818 176.982 176.000 0.274 0.000 0.947 105 Q CA 0.919 56.873 55.803 0.251 0.000 0.937 105 Q CB -0.338 28.488 28.738 0.147 0.000 1.025 105 Q HN 1.844 nan 8.270 nan 0.000 0.511 106 G N 0.304 109.238 108.800 0.222 0.000 2.721 106 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.686 106 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.686 106 G C -1.078 173.793 174.900 -0.049 0.000 1.236 106 G CA -0.125 44.886 45.100 -0.149 0.000 0.786 106 G HN 0.376 nan 8.290 nan 0.000 0.616 107 T N -0.003 114.525 114.554 -0.044 0.000 2.991 107 T HA 0.644 4.993 4.350 -0.001 0.000 0.303 107 T C 0.167 174.898 174.700 0.051 0.000 1.015 107 T CA 0.611 62.729 62.100 0.031 0.000 1.007 107 T CB 1.427 70.345 68.868 0.082 0.000 1.034 107 T HN 1.643 nan 8.240 nan 0.000 0.446 108 S N 3.318 119.033 115.700 0.025 0.000 2.523 108 S HA 0.598 5.067 4.470 -0.001 0.000 0.275 108 S C -0.443 174.192 174.600 0.058 0.000 1.281 108 S CA -0.420 57.806 58.200 0.043 0.000 1.050 108 S CB 0.212 63.411 63.200 -0.002 0.000 0.937 108 S HN 0.594 nan 8.310 nan 0.000 0.492 109 V N 5.520 125.509 119.914 0.124 0.000 2.444 109 V HA 0.449 4.568 4.120 -0.001 0.000 0.294 109 V C -0.298 175.859 176.094 0.105 0.000 1.022 109 V CA -0.598 61.753 62.300 0.085 0.000 0.850 109 V CB 2.005 33.867 31.823 0.064 0.000 0.992 109 V HN 0.975 nan 8.190 nan 0.000 0.426 110 T N 4.405 118.995 114.554 0.061 0.000 2.792 110 T HA 0.532 4.881 4.350 -0.001 0.000 0.280 110 T C -0.415 174.354 174.700 0.115 0.000 0.990 110 T CA -0.460 61.689 62.100 0.082 0.000 0.960 110 T CB 1.673 70.551 68.868 0.017 0.000 0.939 110 T HN 0.270 nan 8.240 nan 0.000 0.439 111 V N 4.206 124.204 119.914 0.140 0.000 2.311 111 V HA 0.717 4.836 4.120 -0.001 0.000 0.275 111 V C -0.044 176.143 176.094 0.156 0.000 1.022 111 V CA -0.430 61.947 62.300 0.128 0.000 0.830 111 V CB 0.464 32.356 31.823 0.115 0.000 1.012 111 V HN 1.106 nan 8.190 nan 0.000 0.452 112 S N 2.330 118.128 115.700 0.163 0.000 2.543 112 S HA 0.332 4.801 4.470 -0.001 0.000 0.274 112 S C 0.361 175.011 174.600 0.084 0.000 1.149 112 S CA -0.280 58.008 58.200 0.147 0.000 0.866 112 S CB 1.843 65.199 63.200 0.260 0.000 1.111 112 S HN 0.301 nan 8.310 nan 0.000 0.457 113 S N 0.949 116.664 115.700 0.025 0.000 2.481 113 S HA 0.251 4.720 4.470 -0.001 0.000 0.231 113 S C 1.356 175.932 174.600 -0.040 0.000 0.996 113 S CA 0.663 58.861 58.200 -0.003 0.000 0.942 113 S CB -0.681 62.509 63.200 -0.016 0.000 0.768 113 S HN 1.094 nan 8.310 nan 0.000 0.520 114 A N 1.574 124.328 122.820 -0.111 0.000 2.307 114 A HA 0.534 4.853 4.320 -0.001 0.000 0.271 114 A C 0.518 178.035 177.584 -0.112 0.000 1.188 114 A CA -0.216 51.680 52.037 -0.235 0.000 0.810 114 A CB 0.137 18.752 19.000 -0.643 0.000 1.123 114 A HN 0.337 nan 8.150 nan 0.000 0.509 115 S N -1.852 113.778 115.700 -0.117 0.000 2.632 115 S HA 0.512 4.981 4.470 -0.001 0.000 0.289 115 S C -0.433 174.286 174.600 0.199 0.000 1.115 115 S CA -0.585 57.650 58.200 0.058 0.000 0.889 115 S CB 1.522 64.740 63.200 0.030 0.000 1.116 115 S HN 0.688 nan 8.310 nan 0.000 0.486 116 T N 2.768 117.456 114.554 0.224 0.000 2.793 116 T HA 0.159 4.508 4.350 -0.001 0.000 0.289 116 T C -0.093 174.744 174.700 0.230 0.000 0.956 116 T CA 0.600 62.858 62.100 0.263 0.000 1.177 116 T CB -0.354 68.607 68.868 0.155 0.000 0.897 116 T HN 0.410 nan 8.240 nan 0.000 0.533 117 K N 2.818 123.407 120.400 0.315 0.000 2.471 117 K HA 0.545 4.865 4.320 -0.001 0.000 0.252 117 K C 0.433 177.210 176.600 0.294 0.000 0.938 117 K CA -0.728 55.705 56.287 0.244 0.000 0.796 117 K CB 1.419 34.035 32.500 0.194 0.000 1.161 117 K HN 0.693 nan 8.250 nan 0.000 0.425 118 G N 3.709 112.637 108.800 0.213 0.000 2.636 118 G HA2 0.253 4.212 3.960 -0.001 0.000 0.246 118 G HA3 0.253 4.212 3.960 -0.001 0.000 0.246 118 G C -2.434 172.513 174.900 0.079 0.000 1.216 118 G CA -0.830 44.378 45.100 0.181 0.000 0.854 118 G HN 0.471 nan 8.290 nan 0.000 0.572 119 P HA 0.321 nan 4.420 nan 0.000 0.293 119 P C -0.627 176.620 177.300 -0.088 0.000 1.291 119 P CA -0.515 62.573 63.100 -0.019 0.000 0.867 119 P CB 1.913 33.517 31.700 -0.160 0.000 1.074 120 S N 0.615 116.244 115.700 -0.118 0.000 2.562 120 S HA 0.410 4.879 4.470 -0.001 0.000 0.275 120 S C 0.074 174.357 174.600 -0.527 0.000 1.281 120 S CA -0.566 57.432 58.200 -0.336 0.000 1.045 120 S CB 0.718 63.710 63.200 -0.346 0.000 0.962 120 S HN 0.257 nan 8.310 nan 0.000 0.503 121 V N 3.695 123.218 119.914 -0.652 0.000 2.407 121 V HA 0.474 4.593 4.120 -0.001 0.000 0.291 121 V C -1.038 174.723 176.094 -0.555 0.000 1.018 121 V CA -0.534 61.468 62.300 -0.497 0.000 0.842 121 V CB 0.335 32.002 31.823 -0.259 0.000 0.996 121 V HN 0.799 nan 8.190 nan 0.000 0.426 122 F N 6.224 126.193 119.950 0.032 0.000 2.492 122 F HA 0.653 5.179 4.527 -0.001 0.000 0.327 122 F C -2.065 173.767 175.800 0.054 0.000 1.079 122 F CA -2.592 55.431 58.000 0.039 0.000 0.967 122 F CB 2.363 41.388 39.000 0.042 0.000 1.169 122 F HN 0.286 nan 8.300 nan 0.000 0.472 123 P HA 0.296 nan 4.420 nan 0.000 0.281 123 P C -1.201 176.207 177.300 0.180 0.000 1.249 123 P CA -0.324 62.891 63.100 0.191 0.000 0.810 123 P CB 1.792 33.586 31.700 0.156 0.000 1.008 124 L N 1.907 123.235 121.223 0.174 0.000 2.318 124 L HA 0.636 4.976 4.340 -0.001 0.000 0.277 124 L C 0.272 177.201 176.870 0.098 0.000 1.008 124 L CA -0.543 54.376 54.840 0.131 0.000 0.846 124 L CB 1.296 43.442 42.059 0.146 0.000 1.220 124 L HN 0.415 nan 8.230 nan 0.000 0.423 125 A N 4.274 127.135 122.820 0.068 0.000 2.374 125 A HA 0.918 5.237 4.320 -0.001 0.000 0.317 125 A C -2.559 175.037 177.584 0.020 0.000 1.094 125 A CA -1.519 50.542 52.037 0.040 0.000 0.765 125 A CB 0.857 19.886 19.000 0.047 0.000 1.268 125 A HN 0.448 nan 8.150 nan 0.000 0.438 126 P HA 0.193 nan 4.420 nan 0.000 0.267 126 P C 0.252 177.554 177.300 0.004 0.000 1.205 126 P CA 0.228 63.327 63.100 -0.003 0.000 0.765 126 P CB 0.805 32.496 31.700 -0.015 0.000 0.828 127 S N 1.496 117.198 115.700 0.003 0.000 2.617 127 S HA 0.055 4.524 4.470 -0.001 0.000 0.259 127 S C 1.725 176.326 174.600 0.003 0.000 1.301 127 S CA 0.174 58.376 58.200 0.004 0.000 0.984 127 S CB 0.067 63.268 63.200 0.001 0.000 0.954 127 S HN 0.553 nan 8.310 nan 0.000 0.572 128 S N 1.266 116.968 115.700 0.004 0.000 2.428 128 S HA -0.140 4.329 4.470 -0.001 0.000 0.240 128 S C 0.511 175.112 174.600 0.002 0.000 1.036 128 S CA 1.234 59.436 58.200 0.004 0.000 1.009 128 S CB -0.529 62.673 63.200 0.004 0.000 0.803 128 S HN 0.637 nan 8.310 nan 0.000 0.486 129 K N 1.872 122.272 120.400 0.000 0.000 2.266 129 K HA 0.348 4.668 4.320 -0.001 0.000 0.274 129 K C -0.857 175.742 176.600 -0.002 0.000 1.090 129 K CA -0.057 56.230 56.287 -0.001 0.000 0.925 129 K CB 1.077 33.576 32.500 -0.002 0.000 1.225 129 K HN 0.146 nan 8.250 nan 0.000 0.458 130 S N 2.793 118.492 115.700 -0.002 0.000 2.516 130 S HA 0.121 4.590 4.470 -0.001 0.000 0.268 130 S C -0.257 174.341 174.600 -0.004 0.000 1.251 130 S CA -0.591 57.607 58.200 -0.004 0.000 1.153 130 S CB 0.314 63.511 63.200 -0.004 0.000 1.009 130 S HN 0.545 nan 8.310 nan 0.000 0.479 131 T N 3.643 118.195 114.554 -0.004 0.000 2.860 131 T HA -0.083 4.266 4.350 -0.001 0.000 0.295 131 T C 0.801 175.499 174.700 -0.003 0.000 1.041 131 T CA 0.687 62.785 62.100 -0.004 0.000 1.132 131 T CB 0.185 69.051 68.868 -0.004 0.000 1.072 131 T HN 0.568 nan 8.240 nan 0.000 0.504 132 S N 2.799 118.498 115.700 -0.002 0.000 4.053 132 S HA 0.289 4.758 4.470 -0.001 0.000 0.184 132 S C 1.184 175.783 174.600 -0.002 0.000 1.324 132 S CA -0.425 57.775 58.200 -0.001 0.000 0.956 132 S CB -0.397 62.803 63.200 -0.000 0.000 1.503 132 S HN 0.851 nan 8.310 nan 0.000 0.440 133 G N 0.864 109.662 108.800 -0.003 0.000 3.019 133 G HA2 0.626 4.585 3.960 -0.001 0.000 0.152 133 G HA3 0.626 4.585 3.960 -0.001 0.000 0.152 133 G C 0.702 175.600 174.900 -0.003 0.000 1.320 133 G CA -0.038 45.060 45.100 -0.003 0.000 1.013 133 G HN 0.476 nan 8.290 nan 0.000 0.593 134 G N -1.246 107.551 108.800 -0.005 0.000 2.906 134 G HA2 0.342 4.301 3.960 -0.001 0.000 0.200 134 G HA3 0.342 4.301 3.960 -0.001 0.000 0.200 134 G C 0.611 175.506 174.900 -0.008 0.000 1.101 134 G CA 1.129 46.227 45.100 -0.004 0.000 0.760 134 G HN 1.007 nan 8.290 nan 0.000 0.694 135 T N -0.445 114.102 114.554 -0.012 0.000 2.837 135 T HA 0.730 5.080 4.350 -0.001 0.000 0.285 135 T C -0.311 174.369 174.700 -0.033 0.000 0.984 135 T CA -0.178 61.909 62.100 -0.022 0.000 1.049 135 T CB 2.142 70.997 68.868 -0.021 0.000 0.947 135 T HN 0.555 nan 8.240 nan 0.000 0.472 136 A N 2.160 124.948 122.820 -0.052 0.000 2.318 136 A HA 0.845 5.165 4.320 -0.001 0.000 0.324 136 A C 0.265 177.786 177.584 -0.105 0.000 1.170 136 A CA -0.922 51.074 52.037 -0.068 0.000 0.810 136 A CB 0.696 19.654 19.000 -0.071 0.000 1.198 136 A HN 1.372 nan 8.150 nan 0.000 0.484 137 A N 1.640 124.410 122.820 -0.085 0.000 2.295 137 A HA 0.817 5.136 4.320 -0.001 0.000 0.318 137 A C -0.392 177.122 177.584 -0.116 0.000 1.134 137 A CA -0.289 51.688 52.037 -0.099 0.000 0.827 137 A CB 0.314 19.290 19.000 -0.039 0.000 1.136 137 A HN 2.013 nan 8.150 nan 0.000 0.493 138 L N -1.347 119.779 121.223 -0.161 0.000 2.568 138 L HA 1.051 5.391 4.340 -0.001 0.000 0.257 138 L C -0.113 176.721 176.870 -0.059 0.000 1.024 138 L CA 0.155 54.928 54.840 -0.113 0.000 0.854 138 L CB 1.405 43.348 42.059 -0.193 0.000 1.460 138 L HN 1.456 nan 8.230 nan 0.000 0.409 139 G N -1.198 107.704 108.800 0.170 0.000 2.427 139 G HA2 0.558 4.517 3.960 -0.001 0.000 0.306 139 G HA3 0.558 4.517 3.960 -0.001 0.000 0.306 139 G C -1.999 173.196 174.900 0.492 0.000 1.280 139 G CA -0.184 45.190 45.100 0.457 0.000 0.837 139 G HN 0.847 nan 8.290 nan 0.000 0.482 140 c N -0.558 118.309 118.600 0.444 0.000 2.626 140 c HA 0.733 5.302 4.570 -0.001 0.000 0.310 140 c C -0.625 173.588 174.090 0.205 0.000 1.191 140 c CA -0.569 55.898 56.329 0.229 0.000 1.517 140 c CB 0.889 43.417 42.510 0.030 0.000 2.102 140 c HN 0.823 nan 8.230 nan 0.000 0.479 141 L N 4.165 125.500 121.223 0.186 0.000 2.280 141 L HA 0.696 5.035 4.340 -0.001 0.000 0.287 141 L C -0.646 176.303 176.870 0.132 0.000 1.023 141 L CA 0.146 55.106 54.840 0.200 0.000 0.819 141 L CB 1.084 43.303 42.059 0.268 0.000 1.212 141 L HN 0.512 nan 8.230 nan 0.000 0.420 142 V N 5.871 125.860 119.914 0.125 0.000 2.288 142 V HA 0.425 4.544 4.120 -0.001 0.000 0.266 142 V C 0.268 176.490 176.094 0.214 0.000 1.048 142 V CA -0.585 61.759 62.300 0.072 0.000 0.842 142 V CB 0.510 32.333 31.823 -0.000 0.000 1.064 142 V HN 0.759 nan 8.190 nan 0.000 0.472 143 K N 2.368 122.866 120.400 0.164 0.000 2.166 143 K HA 0.376 4.695 4.320 -0.001 0.000 0.245 143 K C -0.437 176.277 176.600 0.191 0.000 0.967 143 K CA -0.705 55.706 56.287 0.206 0.000 0.863 143 K CB 0.966 33.614 32.500 0.246 0.000 1.107 143 K HN 0.650 nan 8.250 nan 0.000 0.436 144 D N 2.209 122.682 120.400 0.122 0.000 2.980 144 D HA -0.244 4.395 4.640 -0.001 0.000 0.218 144 D C -1.027 175.349 176.300 0.125 0.000 1.225 144 D CA 1.279 55.320 54.000 0.069 0.000 0.804 144 D CB -1.202 39.643 40.800 0.075 0.000 0.906 144 D HN 0.442 nan 8.370 nan 0.000 0.396 145 Y N -1.167 119.184 120.300 0.084 0.000 2.633 145 Y HA 0.817 5.367 4.550 -0.001 0.000 0.339 145 Y C -0.929 175.137 175.900 0.277 0.000 1.045 145 Y CA -1.854 56.276 58.100 0.049 0.000 1.098 145 Y CB 1.623 39.936 38.460 -0.245 0.000 1.296 145 Y HN 0.004 nan 8.280 nan 0.000 0.494 146 F N 2.522 122.645 119.950 0.289 0.000 2.669 146 F HA 0.629 5.156 4.527 -0.001 0.000 0.315 146 F C -3.139 172.885 175.800 0.374 0.000 1.109 146 F CA -1.841 56.343 58.000 0.308 0.000 1.028 146 F CB 2.204 41.304 39.000 0.166 0.000 1.287 146 F HN 0.474 nan 8.300 nan 0.000 0.452 147 P HA 0.316 nan 4.420 nan 0.000 0.325 147 P C -1.077 176.166 177.300 -0.094 0.000 1.298 147 P CA -0.300 62.294 63.100 -0.844 0.000 0.771 147 P CB 1.373 32.454 31.700 -1.032 0.000 1.389 148 E N 0.126 120.171 120.200 -0.257 0.000 2.409 148 E HA 0.224 4.573 4.350 -0.001 0.000 0.257 148 E C -1.780 174.809 176.600 -0.020 0.000 1.150 148 E CA -1.067 55.270 56.400 -0.106 0.000 0.942 148 E CB -0.295 29.194 29.700 -0.352 0.000 0.979 148 E HN 0.461 nan 8.360 nan 0.000 0.447 149 P HA 0.392 nan 4.420 nan 0.000 0.310 149 P C -1.126 176.217 177.300 0.070 0.000 1.278 149 P CA -0.596 62.531 63.100 0.045 0.000 0.892 149 P CB 1.520 33.213 31.700 -0.010 0.000 1.352 150 V N -0.696 119.177 119.914 -0.069 0.000 2.864 150 V HA 0.567 4.686 4.120 -0.001 0.000 0.314 150 V C -0.116 175.914 176.094 -0.106 0.000 1.073 150 V CA -0.228 61.951 62.300 -0.201 0.000 0.956 150 V CB 2.207 33.652 31.823 -0.631 0.000 1.023 150 V HN 0.655 nan 8.190 nan 0.000 0.435 151 T N 2.354 116.850 114.554 -0.096 0.000 2.893 151 T HA 0.775 5.125 4.350 -0.001 0.000 0.291 151 T C -1.073 173.573 174.700 -0.090 0.000 1.028 151 T CA -0.516 61.545 62.100 -0.064 0.000 0.995 151 T CB 1.898 70.738 68.868 -0.047 0.000 1.051 151 T HN 0.405 nan 8.240 nan 0.000 0.470 152 V N 2.283 122.154 119.914 -0.071 0.000 2.733 152 V HA 0.783 4.902 4.120 -0.001 0.000 0.306 152 V C -0.471 175.566 176.094 -0.094 0.000 1.084 152 V CA -0.844 61.384 62.300 -0.121 0.000 0.905 152 V CB 2.067 33.832 31.823 -0.098 0.000 1.010 152 V HN 1.120 nan 8.190 nan 0.000 0.424 153 S N 2.423 118.014 115.700 -0.182 0.000 2.627 153 S HA 0.852 5.321 4.470 -0.001 0.000 0.283 153 S C -1.923 172.558 174.600 -0.199 0.000 1.127 153 S CA -0.790 57.369 58.200 -0.069 0.000 0.863 153 S CB 2.022 65.209 63.200 -0.022 0.000 1.121 153 S HN 0.535 nan 8.310 nan 0.000 0.479 154 W N 0.951 122.257 121.300 0.010 0.000 2.600 154 W HA 0.569 5.228 4.660 -0.002 0.000 0.325 154 W C -0.166 176.364 176.519 0.017 0.000 1.034 154 W CA -0.262 57.102 57.345 0.031 0.000 1.226 154 W CB 0.836 30.331 29.460 0.058 0.000 1.379 154 W HN 0.849 nan 8.180 nan 0.000 0.466 155 N N 1.868 120.690 118.700 0.203 0.000 2.738 155 N HA -0.224 4.515 4.740 -0.001 0.000 0.249 155 N C -0.050 175.493 175.510 0.054 0.000 1.047 155 N CA 1.494 54.604 53.050 0.101 0.000 0.707 155 N CB -1.734 36.804 38.487 0.086 0.000 0.937 155 N HN 0.516 nan 8.380 nan 0.000 0.545 156 S N -2.256 113.461 115.700 0.028 0.000 3.628 156 S HA -0.109 4.361 4.470 -0.001 0.000 0.373 156 S C 1.493 176.107 174.600 0.023 0.000 0.968 156 S CA 1.770 59.975 58.200 0.008 0.000 1.215 156 S CB -1.600 61.599 63.200 -0.001 0.000 0.912 156 S HN 1.593 nan 8.310 nan 0.000 0.495 157 G N 0.071 108.899 108.800 0.046 0.000 2.284 157 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.261 157 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.261 157 G C 1.129 176.059 174.900 0.051 0.000 0.997 157 G CA 1.067 46.197 45.100 0.049 0.000 0.621 157 G HN 1.798 nan 8.290 nan 0.000 0.534 158 A N -0.538 122.310 122.820 0.046 0.000 1.917 158 A HA 0.300 4.619 4.320 -0.001 0.000 0.219 158 A C 1.437 179.047 177.584 0.042 0.000 1.182 158 A CA 1.912 53.968 52.037 0.032 0.000 0.633 158 A CB -0.140 18.871 19.000 0.018 0.000 0.819 158 A HN 1.437 nan 8.150 nan 0.000 0.448 159 L N -0.205 121.069 121.223 0.084 0.000 2.257 159 L HA 0.519 4.858 4.340 -0.001 0.000 0.290 159 L C 0.527 177.446 176.870 0.082 0.000 1.044 159 L CA 0.837 55.728 54.840 0.086 0.000 0.810 159 L CB 1.174 43.321 42.059 0.146 0.000 1.193 159 L HN 0.174 nan 8.230 nan 0.000 0.425 160 T N 0.966 115.531 114.554 0.020 0.000 3.177 160 T HA 0.142 4.491 4.350 -0.001 0.000 0.262 160 T C 0.473 175.133 174.700 -0.066 0.000 0.959 160 T CA 0.059 62.157 62.100 -0.005 0.000 0.996 160 T CB 0.249 69.118 68.868 0.001 0.000 1.185 160 T HN 0.492 nan 8.240 nan 0.000 0.486 161 S N 0.641 116.302 115.700 -0.064 0.000 2.549 161 S HA 0.424 4.894 4.470 -0.001 0.000 0.283 161 S C 1.332 175.848 174.600 -0.138 0.000 1.320 161 S CA 0.878 59.024 58.200 -0.091 0.000 1.058 161 S CB 0.261 63.427 63.200 -0.057 0.000 0.882 161 S HN 0.820 nan 8.310 nan 0.000 0.498 162 G N 2.499 111.183 108.800 -0.193 0.000 2.153 162 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.252 162 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.252 162 G C 0.009 174.697 174.900 -0.354 0.000 0.994 162 G CA 0.172 45.129 45.100 -0.240 0.000 0.698 162 G HN 0.749 nan 8.290 nan 0.000 0.521 163 V N 0.353 120.028 119.914 -0.400 0.000 2.481 163 V HA 0.646 4.765 4.120 -0.001 0.000 0.286 163 V C 0.156 175.966 176.094 -0.474 0.000 1.042 163 V CA -0.460 61.626 62.300 -0.357 0.000 0.928 163 V CB 1.493 33.212 31.823 -0.173 0.000 0.986 163 V HN 0.429 nan 8.190 nan 0.000 0.462 164 H N 1.323 120.298 119.070 -0.159 0.000 2.840 164 H HA 0.495 5.051 4.556 -0.000 0.000 0.340 164 H C -0.601 174.513 175.328 -0.356 0.000 1.004 164 H CA -0.418 55.440 56.048 -0.317 0.000 1.288 164 H CB 1.767 31.255 29.762 -0.457 0.000 1.607 164 H HN 0.596 nan 8.280 nan 0.000 0.522 165 T N 4.499 118.940 114.554 -0.188 0.000 2.809 165 T HA 0.267 4.616 4.350 -0.001 0.000 0.296 165 T C -0.265 174.337 174.700 -0.163 0.000 1.015 165 T CA -0.656 61.404 62.100 -0.067 0.000 0.954 165 T CB 0.007 68.907 68.868 0.053 0.000 0.950 165 T HN 0.220 nan 8.240 nan 0.000 0.450 166 F N 3.397 123.425 119.950 0.131 0.000 2.444 166 F HA 0.370 4.897 4.527 -0.000 0.000 0.331 166 F C -1.612 174.245 175.800 0.094 0.000 1.167 166 F CA -2.114 55.946 58.000 0.100 0.000 1.262 166 F CB -0.125 38.927 39.000 0.088 0.000 1.196 166 F HN 0.318 nan 8.300 nan 0.000 0.583 167 P HA 0.207 nan 4.420 nan 0.000 0.271 167 P C -1.033 176.387 177.300 0.200 0.000 1.218 167 P CA -0.317 62.889 63.100 0.177 0.000 0.780 167 P CB 0.585 32.371 31.700 0.144 0.000 0.901 168 A N 2.111 125.032 122.820 0.168 0.000 2.351 168 A HA 0.526 4.846 4.320 -0.001 0.000 0.257 168 A C -0.010 177.705 177.584 0.219 0.000 1.087 168 A CA -0.230 51.929 52.037 0.204 0.000 0.798 168 A CB 0.054 19.161 19.000 0.179 0.000 1.033 168 A HN 0.453 nan 8.150 nan 0.000 0.488 169 V N 0.548 120.602 119.914 0.232 0.000 2.769 169 V HA 0.647 4.766 4.120 -0.001 0.000 0.312 169 V C -0.347 175.842 176.094 0.159 0.000 1.061 169 V CA -1.180 61.233 62.300 0.190 0.000 0.931 169 V CB 1.603 33.486 31.823 0.100 0.000 1.010 169 V HN 0.835 nan 8.190 nan 0.000 0.433 170 L N 3.485 124.734 121.223 0.044 0.000 2.281 170 L HA 0.489 4.828 4.340 -0.001 0.000 0.285 170 L C 0.310 177.099 176.870 -0.135 0.000 1.074 170 L CA 0.525 55.219 54.840 -0.244 0.000 0.817 170 L CB 0.931 42.823 42.059 -0.278 0.000 1.168 170 L HN 0.995 nan 8.230 nan 0.000 0.434 171 Q N 1.714 121.424 119.800 -0.151 0.000 2.318 171 Q HA 0.142 4.481 4.340 -0.001 0.000 0.222 171 Q C 1.512 177.464 176.000 -0.080 0.000 1.003 171 Q CA 0.251 56.004 55.803 -0.083 0.000 0.936 171 Q CB 0.787 29.487 28.738 -0.064 0.000 1.204 171 Q HN 0.823 nan 8.270 nan 0.000 0.524 172 S N -0.299 115.370 115.700 -0.051 0.000 2.399 172 S HA -0.305 4.164 4.470 -0.001 0.000 0.235 172 S C 1.553 176.119 174.600 -0.056 0.000 1.063 172 S CA 1.815 59.989 58.200 -0.044 0.000 1.070 172 S CB -0.830 62.351 63.200 -0.032 0.000 0.904 172 S HN 0.698 nan 8.310 nan 0.000 0.456 173 S N 1.677 117.337 115.700 -0.066 0.000 2.215 173 S HA 0.536 5.006 4.470 -0.001 0.000 0.153 173 S C 1.651 176.185 174.600 -0.109 0.000 1.352 173 S CA 0.285 58.438 58.200 -0.077 0.000 2.310 173 S CB -0.859 62.297 63.200 -0.072 0.000 0.348 173 S HN 0.782 nan 8.310 nan 0.000 0.354 174 G N -0.424 108.292 108.800 -0.140 0.000 3.040 174 G HA2 0.371 4.331 3.960 -0.001 0.000 0.214 174 G HA3 0.371 4.331 3.960 -0.001 0.000 0.214 174 G C 0.233 174.992 174.900 -0.235 0.000 1.093 174 G CA -0.410 44.578 45.100 -0.186 0.000 0.931 174 G HN 0.439 nan 8.290 nan 0.000 0.632 175 L N 0.509 121.620 121.223 -0.188 0.000 2.466 175 L HA 0.472 4.811 4.340 -0.001 0.000 0.257 175 L C -0.056 176.617 176.870 -0.329 0.000 1.189 175 L CA -0.792 53.956 54.840 -0.153 0.000 0.813 175 L CB 0.329 42.348 42.059 -0.067 0.000 1.118 175 L HN -0.003 nan 8.230 nan 0.000 0.471 176 Y N -0.288 119.836 120.300 -0.292 0.000 2.496 176 Y HA 0.518 5.067 4.550 -0.001 0.000 0.331 176 Y C 0.339 175.925 175.900 -0.523 0.000 1.140 176 Y CA -0.462 57.362 58.100 -0.461 0.000 1.166 176 Y CB 2.086 40.087 38.460 -0.765 0.000 1.249 176 Y HN 0.620 nan 8.280 nan 0.000 0.479 177 S N 1.898 117.580 115.700 -0.029 0.000 2.537 177 S HA 0.829 5.299 4.470 -0.001 0.000 0.271 177 S C -1.780 172.964 174.600 0.239 0.000 1.148 177 S CA -0.865 57.425 58.200 0.149 0.000 0.868 177 S CB 1.624 64.896 63.200 0.120 0.000 1.115 177 S HN 0.749 nan 8.310 nan 0.000 0.461 178 L N -1.588 119.818 121.223 0.305 0.000 2.600 178 L HA 1.009 5.348 4.340 -0.001 0.000 0.257 178 L C -0.772 176.247 176.870 0.249 0.000 1.048 178 L CA -0.658 54.343 54.840 0.269 0.000 0.869 178 L CB 1.301 43.537 42.059 0.296 0.000 1.482 178 L HN 0.660 nan 8.230 nan 0.000 0.408 179 S N -0.136 115.741 115.700 0.294 0.000 2.542 179 S HA 0.825 5.294 4.470 -0.001 0.000 0.293 179 S C -1.037 173.830 174.600 0.445 0.000 1.089 179 S CA -0.569 57.821 58.200 0.317 0.000 0.961 179 S CB 1.723 65.073 63.200 0.251 0.000 1.062 179 S HN 0.872 nan 8.310 nan 0.000 0.483 180 S N 1.749 117.687 115.700 0.397 0.000 2.532 180 S HA 0.806 5.275 4.470 -0.001 0.000 0.299 180 S C -0.728 174.193 174.600 0.535 0.000 1.105 180 S CA -0.566 57.901 58.200 0.446 0.000 1.018 180 S CB 0.556 64.019 63.200 0.438 0.000 1.021 180 S HN 0.773 nan 8.310 nan 0.000 0.483 181 V N 2.148 122.273 119.914 0.351 0.000 3.141 181 V HA 1.019 5.138 4.120 -0.001 0.000 0.312 181 V C -0.791 175.179 176.094 -0.207 0.000 1.157 181 V CA -0.705 61.672 62.300 0.129 0.000 1.041 181 V CB 1.444 33.394 31.823 0.211 0.000 1.071 181 V HN 0.806 nan 8.190 nan 0.000 0.441 182 V N 0.400 120.065 119.914 -0.414 0.000 3.048 182 V HA 0.712 4.831 4.120 -0.001 0.000 0.303 182 V C -0.233 175.672 176.094 -0.315 0.000 1.214 182 V CA 0.172 62.186 62.300 -0.476 0.000 0.984 182 V CB 2.645 33.939 31.823 -0.881 0.000 1.054 182 V HN 1.252 nan 8.190 nan 0.000 0.430 183 T N 4.645 119.073 114.554 -0.211 0.000 2.928 183 T HA 0.790 5.140 4.350 -0.001 0.000 0.284 183 T C -0.412 174.202 174.700 -0.143 0.000 1.008 183 T CA 0.178 62.193 62.100 -0.142 0.000 1.057 183 T CB 1.392 70.217 68.868 -0.070 0.000 1.018 183 T HN 1.458 nan 8.240 nan 0.000 0.493 184 V N 0.051 119.892 119.914 -0.122 0.000 3.253 184 V HA 0.729 4.848 4.120 -0.001 0.000 0.300 184 V C -3.315 172.754 176.094 -0.042 0.000 1.398 184 V CA -2.891 59.366 62.300 -0.071 0.000 1.067 184 V CB 1.545 33.290 31.823 -0.130 0.000 1.102 184 V HN 0.536 nan 8.190 nan 0.000 0.455 185 P HA 0.429 nan 4.420 nan 0.000 0.280 185 P C 0.626 177.925 177.300 -0.002 0.000 1.244 185 P CA 0.146 63.249 63.100 0.004 0.000 0.784 185 P CB 1.427 33.142 31.700 0.025 0.000 0.913 186 S N 1.306 117.001 115.700 -0.008 0.000 2.374 186 S HA -0.140 4.330 4.470 -0.001 0.000 0.227 186 S C 1.406 176.009 174.600 0.006 0.000 1.037 186 S CA 1.698 59.892 58.200 -0.009 0.000 1.024 186 S CB -0.712 62.484 63.200 -0.007 0.000 0.861 186 S HN 0.500 nan 8.310 nan 0.000 0.456 187 S N 1.120 116.828 115.700 0.014 0.000 2.720 187 S HA 0.067 4.537 4.470 -0.001 0.000 0.222 187 S C 1.524 176.146 174.600 0.038 0.000 0.958 187 S CA 0.516 58.729 58.200 0.022 0.000 0.943 187 S CB -0.155 63.056 63.200 0.018 0.000 0.779 187 S HN 0.684 nan 8.310 nan 0.000 0.526 188 S N 0.155 115.887 115.700 0.052 0.000 2.589 188 S HA 0.256 4.726 4.470 -0.001 0.000 0.235 188 S C 1.475 176.160 174.600 0.141 0.000 1.051 188 S CA -0.345 57.912 58.200 0.096 0.000 0.978 188 S CB -0.478 62.799 63.200 0.129 0.000 0.929 188 S HN 0.357 nan 8.310 nan 0.000 0.523 189 L N 1.745 123.020 121.223 0.087 0.000 2.010 189 L HA -0.151 4.188 4.340 -0.001 0.000 0.219 189 L C 2.819 179.765 176.870 0.127 0.000 1.077 189 L CA 1.957 56.843 54.840 0.077 0.000 0.773 189 L CB -1.202 40.861 42.059 0.006 0.000 0.892 189 L HN 0.578 nan 8.230 nan 0.000 0.436 190 G N -0.958 107.895 108.800 0.088 0.000 2.404 190 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.213 190 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.213 190 G C 1.670 176.618 174.900 0.081 0.000 1.189 190 G CA 1.030 46.178 45.100 0.080 0.000 0.796 190 G HN 0.453 nan 8.290 nan 0.000 0.532 191 T N -1.547 113.049 114.554 0.070 0.000 2.759 191 T HA -0.082 4.267 4.350 -0.001 0.000 0.269 191 T C 1.282 176.011 174.700 0.048 0.000 1.042 191 T CA 1.466 63.597 62.100 0.052 0.000 1.140 191 T CB -0.112 68.781 68.868 0.041 0.000 0.864 191 T HN 0.378 nan 8.240 nan 0.000 0.455 192 Q N 0.325 120.170 119.800 0.075 0.000 2.248 192 Q HA 0.486 4.825 4.340 -0.001 0.000 0.263 192 Q C -1.213 174.815 176.000 0.046 0.000 1.007 192 Q CA -0.683 55.127 55.803 0.012 0.000 0.877 192 Q CB 1.767 30.468 28.738 -0.062 0.000 1.315 192 Q HN 0.256 nan 8.270 nan 0.000 0.454 193 T N 2.297 116.811 114.554 -0.066 0.000 2.824 193 T HA 0.459 4.808 4.350 -0.001 0.000 0.280 193 T C -1.466 173.174 174.700 -0.100 0.000 0.995 193 T CA -0.218 61.893 62.100 0.017 0.000 1.009 193 T CB 0.326 69.201 68.868 0.011 0.000 0.955 193 T HN 0.332 nan 8.240 nan 0.000 0.452 194 Y N 2.103 122.472 120.300 0.115 0.000 2.350 194 Y HA 0.622 5.171 4.550 -0.002 0.000 0.338 194 Y C -0.009 176.021 175.900 0.217 0.000 0.961 194 Y CA -1.102 57.115 58.100 0.196 0.000 1.100 194 Y CB 1.082 39.678 38.460 0.226 0.000 1.179 194 Y HN 0.467 nan 8.280 nan 0.000 0.454 195 I N 3.592 124.351 120.570 0.314 0.000 2.509 195 I HA 0.488 4.658 4.170 -0.001 0.000 0.293 195 I C -0.752 175.338 176.117 -0.046 0.000 1.020 195 I CA -0.924 60.449 61.300 0.122 0.000 1.088 195 I CB 1.596 39.620 38.000 0.040 0.000 1.267 195 I HN 0.661 nan 8.210 nan 0.000 0.430 196 c N 2.305 120.671 118.600 -0.390 0.000 2.322 196 c HA 0.600 5.169 4.570 -0.001 0.000 0.324 196 c C -0.396 173.388 174.090 -0.511 0.000 1.284 196 c CA -0.930 54.819 56.329 -0.967 0.000 1.606 196 c CB -0.395 41.134 42.510 -1.636 0.000 2.251 196 c HN 0.825 nan 8.230 nan 0.000 0.502 197 N N 2.306 120.748 118.700 -0.431 0.000 2.462 197 N HA 0.485 5.224 4.740 -0.001 0.000 0.242 197 N C -0.775 174.592 175.510 -0.237 0.000 1.010 197 N CA -0.417 52.484 53.050 -0.248 0.000 0.939 197 N CB 1.421 39.812 38.487 -0.160 0.000 1.127 197 N HN 0.642 nan 8.380 nan 0.000 0.509 198 V N 2.439 122.230 119.914 -0.205 0.000 2.383 198 V HA 0.258 4.378 4.120 -0.001 0.000 0.275 198 V C 0.026 176.045 176.094 -0.125 0.000 1.036 198 V CA -0.758 61.434 62.300 -0.179 0.000 0.889 198 V CB 0.822 32.530 31.823 -0.191 0.000 0.985 198 V HN 0.746 nan 8.190 nan 0.000 0.459 199 N N 3.496 122.133 118.700 -0.104 0.000 2.407 199 N HA 0.326 5.065 4.740 -0.001 0.000 0.277 199 N C -1.015 174.482 175.510 -0.023 0.000 0.995 199 N CA -0.516 52.498 53.050 -0.060 0.000 0.903 199 N CB 1.000 39.453 38.487 -0.057 0.000 1.218 199 N HN 0.911 nan 8.380 nan 0.000 0.487 200 H N 4.382 123.373 119.070 -0.131 0.000 2.541 200 H HA 0.177 4.732 4.556 -0.002 0.000 0.246 200 H C 0.262 175.543 175.328 -0.078 0.000 1.341 200 H CA -0.364 55.602 56.048 -0.138 0.000 1.469 200 H CB 0.765 30.422 29.762 -0.174 0.000 1.472 200 H HN 0.637 nan 8.280 nan 0.000 0.503 201 K N 2.346 122.631 120.400 -0.191 0.000 2.059 201 K HA -0.138 4.181 4.320 -0.001 0.000 0.212 201 K C -1.006 175.409 176.600 -0.310 0.000 1.050 201 K CA 1.721 57.887 56.287 -0.201 0.000 0.927 201 K CB -0.738 31.686 32.500 -0.126 0.000 0.714 201 K HN 0.451 nan 8.250 nan 0.000 0.447 202 P HA -0.165 nan 4.420 nan 0.000 0.221 202 P C 0.561 177.673 177.300 -0.313 0.000 1.141 202 P CA 1.492 64.356 63.100 -0.393 0.000 0.794 202 P CB 0.082 31.536 31.700 -0.409 0.000 0.764 203 S N -3.243 112.228 115.700 -0.382 0.000 3.031 203 S HA 0.144 4.614 4.470 -0.001 0.000 0.253 203 S C 0.406 174.982 174.600 -0.041 0.000 0.996 203 S CA -0.565 57.583 58.200 -0.086 0.000 1.098 203 S CB -1.263 62.012 63.200 0.126 0.000 1.042 203 S HN 0.038 nan 8.310 nan 0.000 0.593 204 N N 1.198 119.845 118.700 -0.088 0.000 2.678 204 N HA -0.134 4.606 4.740 -0.001 0.000 0.249 204 N C -0.755 174.743 175.510 -0.019 0.000 1.119 204 N CA 1.407 54.427 53.050 -0.049 0.000 0.718 204 N CB -1.502 36.967 38.487 -0.031 0.000 1.060 204 N HN 0.577 nan 8.380 nan 0.000 0.552 205 T N 1.048 115.606 114.554 0.007 0.000 2.856 205 T HA 0.359 4.709 4.350 -0.001 0.000 0.292 205 T C 0.599 175.297 174.700 -0.004 0.000 0.980 205 T CA -0.140 61.973 62.100 0.022 0.000 1.091 205 T CB 2.399 71.309 68.868 0.070 0.000 0.936 205 T HN 0.131 nan 8.240 nan 0.000 0.503 206 K N 2.825 123.211 120.400 -0.024 0.000 2.740 206 K HA 0.491 4.810 4.320 -0.001 0.000 0.246 206 K C -1.677 174.891 176.600 -0.053 0.000 1.021 206 K CA -0.449 55.813 56.287 -0.042 0.000 1.021 206 K CB 0.812 33.289 32.500 -0.038 0.000 1.233 206 K HN 0.392 nan 8.250 nan 0.000 0.497 207 V N 2.710 122.580 119.914 -0.074 0.000 2.513 207 V HA 0.400 4.519 4.120 -0.001 0.000 0.299 207 V C -0.584 175.448 176.094 -0.104 0.000 1.035 207 V CA -0.805 61.444 62.300 -0.084 0.000 0.889 207 V CB 1.799 33.563 31.823 -0.099 0.000 0.988 207 V HN 0.681 nan 8.190 nan 0.000 0.440 208 D N 3.310 123.658 120.400 -0.087 0.000 2.440 208 D HA 0.377 5.016 4.640 -0.001 0.000 0.239 208 D C -0.456 175.796 176.300 -0.080 0.000 1.084 208 D CA -0.549 53.394 54.000 -0.095 0.000 0.843 208 D CB 2.205 42.966 40.800 -0.066 0.000 1.097 208 D HN 0.324 nan 8.370 nan 0.000 0.531 209 K N 1.900 122.236 120.400 -0.107 0.000 2.213 209 K HA 0.274 4.594 4.320 -0.001 0.000 0.270 209 K C -0.341 176.250 176.600 -0.016 0.000 1.002 209 K CA -0.526 55.724 56.287 -0.062 0.000 0.868 209 K CB 0.967 33.420 32.500 -0.078 0.000 1.093 209 K HN 0.051 nan 8.250 nan 0.000 0.454 210 K N 2.296 122.714 120.400 0.030 0.000 2.172 210 K HA 0.319 4.638 4.320 -0.001 0.000 0.276 210 K C -0.784 175.881 176.600 0.110 0.000 1.013 210 K CA -0.829 55.506 56.287 0.080 0.000 0.913 210 K CB 1.555 34.096 32.500 0.069 0.000 1.055 210 K HN 0.213 nan 8.250 nan 0.000 0.461 211 V N 4.728 124.743 119.914 0.167 0.000 2.277 211 V HA 0.075 4.194 4.120 -0.001 0.000 0.269 211 V C -0.114 176.063 176.094 0.138 0.000 1.036 211 V CA -0.692 61.707 62.300 0.165 0.000 0.821 211 V CB 0.540 32.497 31.823 0.225 0.000 1.052 211 V HN 0.656 nan 8.190 nan 0.000 0.462 212 E N 4.887 125.151 120.200 0.105 0.000 2.301 212 E HA 0.426 4.775 4.350 -0.001 0.000 0.275 212 E C -2.151 174.491 176.600 0.070 0.000 1.030 212 E CA -1.729 54.723 56.400 0.086 0.000 0.852 212 E CB 0.912 30.654 29.700 0.070 0.000 1.060 212 E HN 0.403 nan 8.360 nan 0.000 0.401 522 K N -0.597 119.480 120.400 -0.539 0.000 2.063 522 K HA 0.081 4.400 4.320 -0.001 0.000 0.208 522 K C 0.939 177.289 176.600 -0.416 0.000 1.048 522 K CA 1.463 57.325 56.287 -0.710 0.000 0.928 522 K CB -0.550 31.826 32.500 -0.208 0.000 0.713 522 K HN 0.616 nan 8.250 nan 0.000 0.442 822 T N 0.056 114.617 114.554 0.012 0.000 3.882 822 T HA -0.174 4.175 4.350 -0.001 0.000 0.366 822 T C 0.514 175.268 174.700 0.090 0.000 0.760 822 T CA 0.619 62.745 62.100 0.045 0.000 1.931 822 T CB -1.593 67.305 68.868 0.051 0.000 1.807 822 T HN 0.343 nan 8.240 nan 0.000 0.790 823 L N 0.000 121.264 121.223 0.068 0.000 2.949 823 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 823 L CA 0.000 54.903 54.840 0.104 0.000 0.813 823 L CB 0.000 42.084 42.059 0.041 0.000 0.961 823 L HN 0.000 nan 8.230 nan 0.000 0.502