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 2vxs_1_K DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS SYAMSWVRQA PGKGLEWVSA DATA SEQUENCE IGSGGSTYYA DSVKGRFTIS RDNSKNTLYL QLRAEDTAVY YcARDLIHGT DATA SEQUENCE RNWGQGTLVT VSSASTKGPS VFPLAPSSKX XXGGTAALGc LVKDYFPQPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.631 176.600 0.052 0.000 1.382 1 E CA 0.000 56.417 56.400 0.029 0.000 0.976 1 E CB 0.000 29.712 29.700 0.019 0.000 0.812 2 V N 2.532 122.471 119.914 0.042 0.000 2.584 2 V HA 0.288 4.408 4.120 -0.000 0.000 0.303 2 V C 0.520 176.656 176.094 0.069 0.000 1.035 2 V CA 1.481 63.822 62.300 0.068 0.000 1.172 2 V CB 1.012 32.757 31.823 -0.130 0.000 0.896 2 V HN 0.870 nan 8.190 nan 0.000 0.486 3 Q N 4.894 124.773 119.800 0.132 0.000 2.305 3 Q HA 0.601 4.941 4.340 -0.000 0.000 0.271 3 Q C -1.979 174.083 176.000 0.104 0.000 1.046 3 Q CA -0.824 55.030 55.803 0.086 0.000 0.798 3 Q CB 1.760 30.529 28.738 0.052 0.000 1.286 3 Q HN 0.538 nan 8.270 nan 0.000 0.435 4 L N 4.250 125.517 121.223 0.073 0.000 2.342 4 L HA 0.453 4.793 4.340 -0.000 0.000 0.276 4 L C -1.275 175.623 176.870 0.046 0.000 0.997 4 L CA -0.377 54.496 54.840 0.055 0.000 0.838 4 L CB 1.676 43.759 42.059 0.039 0.000 1.224 4 L HN 0.750 nan 8.230 nan 0.000 0.416 5 L N 3.675 124.910 121.223 0.020 0.000 2.295 5 L HA 0.448 4.788 4.340 -0.000 0.000 0.281 5 L C -0.281 176.614 176.870 0.042 0.000 1.018 5 L CA -0.464 54.394 54.840 0.031 0.000 0.841 5 L CB 1.403 43.468 42.059 0.010 0.000 1.218 5 L HN 0.624 nan 8.230 nan 0.000 0.424 6 E N 2.592 122.845 120.200 0.087 0.000 2.301 6 E HA 0.479 4.829 4.350 -0.000 0.000 0.275 6 E C -0.415 176.254 176.600 0.114 0.000 1.030 6 E CA -0.200 56.292 56.400 0.153 0.000 0.852 6 E CB 1.569 31.422 29.700 0.256 0.000 1.060 6 E HN 0.625 nan 8.360 nan 0.000 0.401 7 S N 0.115 115.886 115.700 0.120 0.000 2.638 7 S HA 0.785 5.255 4.470 -0.000 0.000 0.274 7 S C 0.588 175.211 174.600 0.040 0.000 1.157 7 S CA -0.405 57.831 58.200 0.060 0.000 0.826 7 S CB 1.683 64.903 63.200 0.033 0.000 1.139 7 S HN 0.893 nan 8.310 nan 0.000 0.474 8 G N -0.416 108.380 108.800 -0.008 0.000 2.253 8 G HA2 0.059 4.019 3.960 -0.000 0.000 0.209 8 G HA3 0.059 4.019 3.960 -0.000 0.000 0.209 8 G C 0.670 175.516 174.900 -0.089 0.000 0.997 8 G CA 0.074 45.146 45.100 -0.047 0.000 0.640 8 G HN 1.572 nan 8.290 nan 0.000 0.496 9 G N 0.089 108.840 108.800 -0.082 0.000 2.614 9 G HA2 0.671 4.631 3.960 -0.000 0.000 0.239 9 G HA3 0.671 4.631 3.960 -0.000 0.000 0.239 9 G C 0.650 175.496 174.900 -0.089 0.000 1.240 9 G CA 1.212 46.252 45.100 -0.100 0.000 0.842 9 G HN 1.751 nan 8.290 nan 0.000 0.584 10 G N -0.840 107.905 108.800 -0.091 0.000 2.333 10 G HA2 0.447 4.407 3.960 -0.000 0.000 0.288 10 G HA3 0.447 4.407 3.960 -0.000 0.000 0.288 10 G C -1.672 173.182 174.900 -0.076 0.000 1.286 10 G CA -0.641 44.406 45.100 -0.089 0.000 0.865 10 G HN 1.131 nan 8.290 nan 0.000 0.506 11 L N 1.139 122.322 121.223 -0.068 0.000 2.281 11 L HA 0.712 5.052 4.340 -0.000 0.000 0.285 11 L C 0.205 177.073 176.870 -0.003 0.000 1.074 11 L CA -0.497 54.327 54.840 -0.028 0.000 0.817 11 L CB 0.972 43.020 42.059 -0.019 0.000 1.168 11 L HN 0.820 nan 8.230 nan 0.000 0.434 12 V N 2.382 122.304 119.914 0.014 0.000 2.914 12 V HA 0.564 4.684 4.120 -0.000 0.000 0.314 12 V C -0.245 175.876 176.094 0.046 0.000 1.084 12 V CA -1.101 61.207 62.300 0.015 0.000 0.963 12 V CB 1.457 33.271 31.823 -0.014 0.000 1.025 12 V HN 0.754 nan 8.190 nan 0.000 0.432 13 Q N 1.731 121.555 119.800 0.039 0.000 2.417 13 Q HA 0.331 4.671 4.340 -0.000 0.000 0.241 13 Q C -2.439 173.585 176.000 0.040 0.000 1.008 13 Q CA -1.523 54.307 55.803 0.046 0.000 0.901 13 Q CB 0.306 29.064 28.738 0.033 0.000 1.259 13 Q HN 0.509 nan 8.270 nan 0.000 0.489 14 P HA -0.067 nan 4.420 nan 0.000 0.266 14 P C 0.521 177.838 177.300 0.028 0.000 1.195 14 P CA 1.065 64.189 63.100 0.040 0.000 0.768 14 P CB 0.406 32.128 31.700 0.037 0.000 0.838 15 G N 1.344 110.161 108.800 0.028 0.000 2.253 15 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.251 15 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.251 15 G C 0.696 175.603 174.900 0.012 0.000 0.998 15 G CA 0.028 45.140 45.100 0.019 0.000 0.621 15 G HN 0.893 nan 8.290 nan 0.000 0.524 16 G N -0.386 108.420 108.800 0.010 0.000 2.588 16 G HA2 0.592 4.552 3.960 -0.000 0.000 0.278 16 G HA3 0.592 4.552 3.960 -0.000 0.000 0.278 16 G C 0.124 175.013 174.900 -0.019 0.000 1.307 16 G CA 1.030 46.127 45.100 -0.004 0.000 1.016 16 G HN 1.493 nan 8.290 nan 0.000 0.503 17 S N -1.704 113.972 115.700 -0.041 0.000 2.549 17 S HA 0.700 5.170 4.470 -0.000 0.000 0.280 17 S C -1.507 173.031 174.600 -0.103 0.000 1.109 17 S CA -0.621 57.537 58.200 -0.070 0.000 0.905 17 S CB 1.621 64.786 63.200 -0.059 0.000 1.081 17 S HN 0.957 nan 8.310 nan 0.000 0.477 18 L N 2.907 124.035 121.223 -0.158 0.000 2.592 18 L HA 0.635 4.975 4.340 -0.000 0.000 0.258 18 L C -1.108 175.612 176.870 -0.250 0.000 0.926 18 L CA -0.238 54.488 54.840 -0.190 0.000 0.885 18 L CB 2.099 44.032 42.059 -0.210 0.000 1.380 18 L HN 0.857 nan 8.230 nan 0.000 0.415 19 R N 4.567 124.947 120.500 -0.200 0.000 2.439 19 R HA 0.767 5.107 4.340 -0.000 0.000 0.310 19 R C -1.597 174.604 176.300 -0.165 0.000 0.955 19 R CA -0.590 55.393 56.100 -0.195 0.000 0.853 19 R CB 1.015 31.241 30.300 -0.123 0.000 1.171 19 R HN 0.731 nan 8.270 nan 0.000 0.449 20 L N 2.248 123.319 121.223 -0.253 0.000 2.379 20 L HA 0.512 4.852 4.340 -0.000 0.000 0.269 20 L C -0.001 176.941 176.870 0.120 0.000 1.084 20 L CA -0.658 54.067 54.840 -0.191 0.000 0.802 20 L CB 1.880 43.585 42.059 -0.591 0.000 1.175 20 L HN 0.608 nan 8.230 nan 0.000 0.448 21 S N 0.122 115.960 115.700 0.231 0.000 2.570 21 S HA 0.522 4.992 4.470 -0.000 0.000 0.286 21 S C -1.380 173.380 174.600 0.266 0.000 1.099 21 S CA -0.533 57.816 58.200 0.249 0.000 0.913 21 S CB 2.091 65.387 63.200 0.160 0.000 1.085 21 S HN 0.688 nan 8.310 nan 0.000 0.480 22 c N 3.154 121.801 118.600 0.079 0.000 2.442 22 c HA 0.786 5.356 4.570 -0.000 0.000 0.335 22 c C 0.002 173.999 174.090 -0.155 0.000 1.134 22 c CA -0.448 55.863 56.329 -0.029 0.000 1.344 22 c CB -0.917 41.473 42.510 -0.200 0.000 1.956 22 c HN 0.959 nan 8.230 nan 0.000 0.438 23 A N 4.674 127.417 122.820 -0.127 0.000 2.309 23 A HA 0.755 5.075 4.320 -0.000 0.000 0.290 23 A C 0.300 177.770 177.584 -0.190 0.000 1.206 23 A CA 0.153 52.072 52.037 -0.196 0.000 0.850 23 A CB 0.432 19.354 19.000 -0.129 0.000 1.118 23 A HN 1.648 nan 8.150 nan 0.000 0.523 24 A N 2.687 125.309 122.820 -0.330 0.000 2.312 24 A HA 0.834 5.154 4.320 -0.000 0.000 0.326 24 A C 0.341 177.738 177.584 -0.311 0.000 1.172 24 A CA 0.162 52.054 52.037 -0.243 0.000 0.821 24 A CB 0.716 19.580 19.000 -0.228 0.000 1.166 24 A HN 2.017 nan 8.150 nan 0.000 0.493 25 S N -0.013 115.596 115.700 -0.152 0.000 2.638 25 S HA 0.767 5.237 4.470 -0.000 0.000 0.274 25 S C 0.405 175.017 174.600 0.020 0.000 1.157 25 S CA 0.158 58.266 58.200 -0.153 0.000 0.826 25 S CB 1.147 64.296 63.200 -0.085 0.000 1.139 25 S HN 2.606 nan 8.310 nan 0.000 0.474 26 G N -0.080 108.729 108.800 0.016 0.000 2.175 26 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.244 26 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.244 26 G C -0.185 174.860 174.900 0.241 0.000 0.982 26 G CA 0.510 45.692 45.100 0.136 0.000 0.641 26 G HN 2.064 nan 8.290 nan 0.000 0.527 27 F N -2.476 117.468 119.950 -0.010 0.000 2.770 27 F HA 0.690 5.216 4.527 -0.000 0.000 0.313 27 F C -0.313 175.546 175.800 0.097 0.000 1.154 27 F CA -0.866 57.138 58.000 0.008 0.000 0.923 27 F CB 0.557 39.481 39.000 -0.127 0.000 1.301 27 F HN -0.009 nan 8.300 nan 0.000 0.449 28 T N 3.401 118.127 114.554 0.286 0.000 2.978 28 T HA 0.106 4.456 4.350 -0.000 0.000 0.278 28 T C 0.776 175.670 174.700 0.322 0.000 0.945 28 T CA 0.178 62.413 62.100 0.225 0.000 1.070 28 T CB -0.710 68.305 68.868 0.244 0.000 0.948 28 T HN 0.599 nan 8.240 nan 0.000 0.617 29 F N 3.317 123.201 119.950 -0.110 0.000 2.069 29 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 29 F C 2.504 178.400 175.800 0.160 0.000 1.113 29 F CA 1.838 59.777 58.000 -0.102 0.000 1.214 29 F CB -0.022 38.810 39.000 -0.280 0.000 0.978 29 F HN 0.559 nan 8.300 nan 0.000 0.474 30 S N -1.402 114.290 115.700 -0.014 0.000 2.555 30 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 30 S C 1.479 176.015 174.600 -0.107 0.000 0.978 30 S CA 0.852 58.973 58.200 -0.130 0.000 0.934 30 S CB -0.443 62.760 63.200 0.004 0.000 0.766 30 S HN 0.295 nan 8.310 nan 0.000 0.533 31 S N 0.226 115.897 115.700 -0.050 0.000 2.605 31 S HA 0.326 4.796 4.470 -0.000 0.000 0.217 31 S C -0.700 173.636 174.600 -0.439 0.000 0.958 31 S CA -0.394 57.684 58.200 -0.203 0.000 0.919 31 S CB -0.168 62.896 63.200 -0.226 0.000 0.780 31 S HN 0.612 nan 8.310 nan 0.000 0.507 32 Y N 1.366 121.610 120.300 -0.094 0.000 2.376 32 Y HA 0.614 5.164 4.550 -0.000 0.000 0.340 32 Y C 0.299 176.106 175.900 -0.154 0.000 0.965 32 Y CA -1.255 56.790 58.100 -0.092 0.000 1.078 32 Y CB 0.970 39.428 38.460 -0.003 0.000 1.193 32 Y HN 0.057 nan 8.280 nan 0.000 0.452 33 A N 4.979 127.812 122.820 0.021 0.000 2.445 33 A HA 0.619 4.939 4.320 -0.000 0.000 0.242 33 A C -0.347 177.234 177.584 -0.005 0.000 1.075 33 A CA -0.094 51.946 52.037 0.004 0.000 0.777 33 A CB 0.170 19.178 19.000 0.013 0.000 1.013 33 A HN 0.665 nan 8.150 nan 0.000 0.493 34 M N 1.455 121.042 119.600 -0.021 0.000 2.518 34 M HA 0.485 4.965 4.480 -0.000 0.000 0.300 34 M C -0.270 176.002 176.300 -0.047 0.000 1.175 34 M CA -0.331 54.931 55.300 -0.064 0.000 0.890 34 M CB 1.853 34.417 32.600 -0.061 0.000 1.710 34 M HN 0.888 nan 8.290 nan 0.000 0.453 35 S N 0.015 115.642 115.700 -0.121 0.000 2.667 35 S HA 0.829 5.299 4.470 -0.000 0.000 0.292 35 S C -1.841 172.695 174.600 -0.107 0.000 1.126 35 S CA -0.847 57.355 58.200 0.004 0.000 0.881 35 S CB 1.887 65.174 63.200 0.144 0.000 1.132 35 S HN 0.700 nan 8.310 nan 0.000 0.492 36 W N 0.302 121.659 121.300 0.095 0.000 2.702 36 W HA 0.708 5.368 4.660 0.000 0.000 0.331 36 W C -1.200 175.398 176.519 0.131 0.000 1.049 36 W CA -0.583 56.842 57.345 0.133 0.000 1.230 36 W CB 2.097 31.661 29.460 0.172 0.000 1.408 36 W HN 0.587 nan 8.180 nan 0.000 0.492 37 V N 3.498 123.700 119.914 0.480 0.000 2.841 37 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 37 V C -0.330 176.013 176.094 0.416 0.000 1.090 37 V CA -1.324 61.226 62.300 0.416 0.000 0.930 37 V CB 1.825 33.927 31.823 0.466 0.000 1.014 37 V HN 0.619 nan 8.190 nan 0.000 0.425 38 R N 2.709 123.323 120.500 0.190 0.000 2.892 38 R HA 0.861 5.201 4.340 -0.000 0.000 0.265 38 R C -1.081 175.243 176.300 0.040 0.000 1.025 38 R CA -0.919 55.125 56.100 -0.094 0.000 0.982 38 R CB 2.345 32.238 30.300 -0.678 0.000 1.185 38 R HN 0.652 nan 8.270 nan 0.000 0.484 39 Q N 1.522 121.313 119.800 -0.015 0.000 2.406 39 Q HA 0.388 4.728 4.340 -0.000 0.000 0.244 39 Q C -1.455 174.558 176.000 0.022 0.000 0.884 39 Q CA -0.496 55.345 55.803 0.063 0.000 0.813 39 Q CB 2.093 30.943 28.738 0.187 0.000 1.368 39 Q HN 0.883 nan 8.270 nan 0.000 0.439 40 A N 5.041 127.874 122.820 0.021 0.000 2.531 40 A HA 0.369 4.689 4.320 -0.000 0.000 0.236 40 A C -2.137 175.480 177.584 0.055 0.000 1.062 40 A CA -0.757 51.303 52.037 0.039 0.000 0.760 40 A CB -0.248 18.779 19.000 0.045 0.000 0.995 40 A HN 0.568 nan 8.150 nan 0.000 0.501 41 P HA 0.121 nan 4.420 nan 0.000 0.263 41 P C 0.892 178.232 177.300 0.066 0.000 1.195 41 P CA 1.566 64.709 63.100 0.072 0.000 0.762 41 P CB 0.453 32.208 31.700 0.092 0.000 0.799 42 G N 2.081 110.917 108.800 0.060 0.000 2.168 42 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.263 42 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.263 42 G C 0.162 175.088 174.900 0.042 0.000 0.977 42 G CA 0.508 45.638 45.100 0.050 0.000 0.659 42 G HN 0.596 nan 8.290 nan 0.000 0.533 43 K N -0.745 119.681 120.400 0.044 0.000 2.331 43 K HA 0.650 4.970 4.320 -0.000 0.000 0.238 43 K C 1.048 177.672 176.600 0.039 0.000 1.058 43 K CA -0.421 55.889 56.287 0.040 0.000 0.871 43 K CB 1.201 33.726 32.500 0.042 0.000 1.292 43 K HN 0.259 nan 8.250 nan 0.000 0.470 44 G N 0.381 109.204 108.800 0.038 0.000 2.651 44 G HA2 0.281 4.241 3.960 -0.000 0.000 0.260 44 G HA3 0.281 4.241 3.960 -0.000 0.000 0.260 44 G C -0.317 174.617 174.900 0.058 0.000 1.216 44 G CA -0.625 44.498 45.100 0.039 0.000 0.913 44 G HN 0.347 nan 8.290 nan 0.000 0.535 45 L N -0.230 121.031 121.223 0.063 0.000 2.439 45 L HA 0.368 4.708 4.340 -0.000 0.000 0.269 45 L C 0.529 177.485 176.870 0.143 0.000 1.179 45 L CA 0.174 55.082 54.840 0.114 0.000 0.828 45 L CB 0.831 42.961 42.059 0.119 0.000 1.106 45 L HN 0.517 nan 8.230 nan 0.000 0.467 46 E N 1.803 122.111 120.200 0.180 0.000 2.294 46 E HA 0.105 4.455 4.350 -0.000 0.000 0.272 46 E C -1.690 175.062 176.600 0.253 0.000 0.896 46 E CA -0.737 55.773 56.400 0.184 0.000 0.802 46 E CB 1.308 31.073 29.700 0.108 0.000 1.267 46 E HN 0.473 nan 8.360 nan 0.000 0.406 47 W N 5.688 127.056 121.300 0.113 0.000 2.253 47 W HA 0.179 4.839 4.660 -0.000 0.000 0.322 47 W C -0.280 176.332 176.519 0.156 0.000 1.342 47 W CA 0.082 57.502 57.345 0.125 0.000 1.218 47 W CB 0.914 30.420 29.460 0.076 0.000 1.205 47 W HN 0.369 nan 8.180 nan 0.000 0.551 48 V N 3.668 123.239 119.914 -0.573 0.000 2.721 48 V HA 0.184 4.304 4.120 -0.000 0.000 0.236 48 V C 0.416 175.963 176.094 -0.912 0.000 1.116 48 V CA 0.954 62.979 62.300 -0.457 0.000 1.148 48 V CB 0.137 32.017 31.823 0.095 0.000 0.886 48 V HN 0.567 nan 8.190 nan 0.000 0.490 49 S N -1.735 113.438 115.700 -0.878 0.000 2.588 49 S HA 0.809 5.279 4.470 -0.000 0.000 0.269 49 S C -1.607 173.025 174.600 0.053 0.000 1.157 49 S CA 0.176 58.112 58.200 -0.439 0.000 0.824 49 S CB 1.847 65.048 63.200 0.001 0.000 1.126 49 S HN 0.758 nan 8.310 nan 0.000 0.464 50 A N 1.912 124.886 122.820 0.256 0.000 2.594 50 A HA 0.905 5.225 4.320 -0.000 0.000 0.295 50 A C -1.060 176.735 177.584 0.352 0.000 1.071 50 A CA -0.504 51.747 52.037 0.357 0.000 0.685 50 A CB 1.045 20.285 19.000 0.400 0.000 1.285 50 A HN 0.949 nan 8.150 nan 0.000 0.405 51 I N -0.518 120.212 120.570 0.266 0.000 3.939 51 I HA 0.622 4.792 4.170 -0.000 0.000 0.268 51 I C 1.421 177.661 176.117 0.204 0.000 1.087 51 I CA -0.026 61.430 61.300 0.260 0.000 1.350 51 I CB 1.263 39.363 38.000 0.166 0.000 1.285 51 I HN 0.752 nan 8.210 nan 0.000 0.417 52 G N -0.192 108.589 108.800 -0.031 0.000 2.408 52 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.213 52 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.213 52 G C 1.409 176.268 174.900 -0.068 0.000 1.177 52 G CA 0.920 45.964 45.100 -0.094 0.000 0.802 52 G HN 0.619 nan 8.290 nan 0.000 0.533 53 S N -0.196 115.489 115.700 -0.026 0.000 2.453 53 S HA 0.269 4.739 4.470 -0.000 0.000 0.231 53 S C 2.035 176.648 174.600 0.022 0.000 1.005 53 S CA 1.223 59.421 58.200 -0.003 0.000 0.949 53 S CB -0.267 62.934 63.200 0.001 0.000 0.774 53 S HN 1.586 nan 8.310 nan 0.000 0.510 54 G N 0.380 109.200 108.800 0.032 0.000 2.179 54 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.260 54 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.260 54 G C 0.853 175.784 174.900 0.052 0.000 0.977 54 G CA 0.229 45.365 45.100 0.061 0.000 0.641 54 G HN 0.977 nan 8.290 nan 0.000 0.533 55 G N -0.402 108.416 108.800 0.031 0.000 2.464 55 G HA2 0.353 4.313 3.960 -0.000 0.000 0.217 55 G HA3 0.353 4.313 3.960 -0.000 0.000 0.217 55 G C 0.703 175.594 174.900 -0.014 0.000 1.138 55 G CA 1.461 46.569 45.100 0.012 0.000 0.793 55 G HN 0.994 nan 8.290 nan 0.000 0.539 56 S N -0.768 114.921 115.700 -0.017 0.000 2.482 56 S HA 0.642 5.112 4.470 -0.000 0.000 0.303 56 S C -0.745 173.779 174.600 -0.128 0.000 1.091 56 S CA -0.425 57.697 58.200 -0.131 0.000 1.057 56 S CB 2.186 65.299 63.200 -0.144 0.000 1.031 56 S HN 0.017 nan 8.310 nan 0.000 0.485 57 T N 2.688 117.049 114.554 -0.322 0.000 2.928 57 T HA 0.616 4.966 4.350 -0.000 0.000 0.296 57 T C -1.782 172.709 174.700 -0.348 0.000 1.000 57 T CA -0.369 61.631 62.100 -0.168 0.000 0.989 57 T CB 0.404 69.279 68.868 0.011 0.000 1.005 57 T HN 0.513 nan 8.240 nan 0.000 0.442 58 Y N 2.421 122.601 120.300 -0.199 0.000 2.499 58 Y HA 0.725 5.275 4.550 0.000 0.000 0.347 58 Y C -0.931 174.778 175.900 -0.318 0.000 0.987 58 Y CA -1.189 56.913 58.100 0.003 0.000 1.044 58 Y CB 1.792 40.481 38.460 0.383 0.000 1.245 58 Y HN 0.542 nan 8.280 nan 0.000 0.461 59 Y N 0.251 120.758 120.300 0.345 0.000 2.504 59 Y HA 0.642 5.192 4.550 0.000 0.000 0.344 59 Y C -0.026 175.858 175.900 -0.027 0.000 1.023 59 Y CA -1.528 56.566 58.100 -0.009 0.000 1.020 59 Y CB 1.721 40.191 38.460 0.018 0.000 1.282 59 Y HN 0.769 nan 8.280 nan 0.000 0.454 60 A N 1.244 123.935 122.820 -0.216 0.000 2.425 60 A HA 0.130 4.450 4.320 -0.000 0.000 0.242 60 A C 0.771 178.403 177.584 0.080 0.000 1.077 60 A CA -0.075 51.988 52.037 0.044 0.000 0.781 60 A CB 0.186 19.143 19.000 -0.072 0.000 1.020 60 A HN 0.885 nan 8.150 nan 0.000 0.494 61 D N 0.772 121.246 120.400 0.123 0.000 2.182 61 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 61 D C 2.184 178.479 176.300 -0.009 0.000 0.986 61 D CA 2.016 56.056 54.000 0.066 0.000 0.847 61 D CB -0.134 40.715 40.800 0.081 0.000 0.942 61 D HN 0.644 nan 8.370 nan 0.000 0.467 62 S N -0.401 115.278 115.700 -0.035 0.000 2.522 62 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 62 S C 1.870 176.344 174.600 -0.210 0.000 0.986 62 S CA 0.747 58.895 58.200 -0.087 0.000 0.929 62 S CB 0.010 63.174 63.200 -0.058 0.000 0.769 62 S HN 0.247 nan 8.310 nan 0.000 0.529 63 V N -2.846 116.896 119.914 -0.287 0.000 3.612 63 V HA 0.451 4.571 4.120 -0.000 0.000 0.268 63 V C 0.396 176.268 176.094 -0.370 0.000 1.365 63 V CA -0.420 61.539 62.300 -0.568 0.000 1.044 63 V CB -0.747 30.444 31.823 -1.053 0.000 0.820 63 V HN 0.173 nan 8.190 nan 0.000 0.444 64 K N 2.065 122.344 120.400 -0.201 0.000 2.513 64 K HA 0.281 4.601 4.320 -0.000 0.000 0.275 64 K C 1.384 177.858 176.600 -0.211 0.000 1.025 64 K CA 1.730 57.904 56.287 -0.189 0.000 1.125 64 K CB -0.283 32.182 32.500 -0.058 0.000 0.843 64 K HN 1.025 nan 8.250 nan 0.000 0.486 65 G N 3.855 112.491 108.800 -0.274 0.000 2.320 65 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.242 65 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.242 65 G C 1.080 175.908 174.900 -0.121 0.000 1.033 65 G CA 0.535 45.531 45.100 -0.173 0.000 0.620 65 G HN 0.642 nan 8.290 nan 0.000 0.517 66 R N -1.059 119.377 120.500 -0.107 0.000 2.206 66 R HA 0.368 4.708 4.340 -0.000 0.000 0.198 66 R C 0.266 176.719 176.300 0.255 0.000 0.986 66 R CA 0.362 56.484 56.100 0.037 0.000 1.029 66 R CB 0.218 30.532 30.300 0.022 0.000 0.966 66 R HN 0.282 nan 8.270 nan 0.000 0.487 67 F N 0.524 120.375 119.950 -0.165 0.000 2.458 67 F HA 0.381 4.908 4.527 -0.000 0.000 0.330 67 F C 0.174 175.905 175.800 -0.115 0.000 1.082 67 F CA -1.163 56.776 58.000 -0.102 0.000 0.995 67 F CB 2.004 41.001 39.000 -0.006 0.000 1.170 67 F HN -0.309 nan 8.300 nan 0.000 0.478 68 T N 4.122 118.784 114.554 0.180 0.000 2.881 68 T HA 0.466 4.816 4.350 -0.000 0.000 0.291 68 T C -0.400 174.487 174.700 0.311 0.000 0.990 68 T CA -0.391 61.869 62.100 0.267 0.000 0.976 68 T CB 1.456 70.402 68.868 0.131 0.000 0.970 68 T HN 0.466 nan 8.240 nan 0.000 0.438 69 I N 3.546 124.395 120.570 0.464 0.000 2.532 69 I HA 0.645 4.815 4.170 -0.000 0.000 0.292 69 I C 0.104 176.403 176.117 0.303 0.000 1.014 69 I CA 0.321 61.828 61.300 0.345 0.000 1.340 69 I CB 0.703 38.869 38.000 0.277 0.000 1.422 69 I HN 0.873 nan 8.210 nan 0.000 0.528 70 S N 6.581 122.482 115.700 0.335 0.000 2.636 70 S HA 0.661 5.131 4.470 -0.000 0.000 0.268 70 S C -1.198 173.633 174.600 0.384 0.000 1.159 70 S CA -1.143 57.241 58.200 0.307 0.000 0.815 70 S CB 1.840 65.197 63.200 0.261 0.000 1.130 70 S HN 0.852 nan 8.310 nan 0.000 0.471 71 R N 0.023 120.727 120.500 0.340 0.000 2.698 71 R HA 0.669 5.009 4.340 -0.000 0.000 0.275 71 R C -2.178 174.330 176.300 0.347 0.000 1.001 71 R CA -0.676 55.622 56.100 0.329 0.000 0.896 71 R CB 1.601 32.061 30.300 0.267 0.000 1.218 71 R HN 0.568 nan 8.270 nan 0.000 0.462 72 D N 1.681 122.283 120.400 0.337 0.000 2.472 72 D HA 0.194 4.834 4.640 -0.000 0.000 0.234 72 D C -0.143 176.304 176.300 0.246 0.000 1.088 72 D CA -0.467 53.707 54.000 0.291 0.000 0.882 72 D CB 1.039 42.049 40.800 0.351 0.000 1.037 72 D HN 0.490 nan 8.370 nan 0.000 0.520 73 N N 0.730 119.593 118.700 0.272 0.000 2.223 73 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 73 N C 1.687 177.316 175.510 0.198 0.000 1.016 73 N CA 0.903 54.151 53.050 0.330 0.000 0.863 73 N CB 0.006 38.618 38.487 0.208 0.000 0.983 73 N HN 0.445 nan 8.380 nan 0.000 0.429 74 S N -0.593 115.177 115.700 0.116 0.000 2.555 74 S HA 0.079 4.549 4.470 -0.000 0.000 0.230 74 S C 1.271 175.880 174.600 0.016 0.000 0.978 74 S CA 0.638 58.874 58.200 0.061 0.000 0.934 74 S CB 0.088 63.319 63.200 0.053 0.000 0.766 74 S HN 0.166 nan 8.310 nan 0.000 0.533 75 K N 0.723 121.119 120.400 -0.007 0.000 2.438 75 K HA 0.228 4.548 4.320 -0.000 0.000 0.206 75 K C -0.432 176.011 176.600 -0.262 0.000 1.081 75 K CA -0.164 56.073 56.287 -0.083 0.000 1.053 75 K CB 0.257 32.746 32.500 -0.019 0.000 0.908 75 K HN 0.280 nan 8.250 nan 0.000 0.556 76 N N 1.927 120.369 118.700 -0.431 0.000 2.716 76 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 76 N C -1.003 173.794 175.510 -1.189 0.000 1.033 76 N CA 1.249 53.587 53.050 -1.187 0.000 0.727 76 N CB -1.295 36.700 38.487 -0.820 0.000 0.950 76 N HN 0.124 nan 8.380 nan 0.000 0.541 77 T N 0.751 114.839 114.554 -0.777 0.000 2.861 77 T HA 0.580 4.930 4.350 -0.000 0.000 0.287 77 T C -0.074 174.348 174.700 -0.464 0.000 1.003 77 T CA -0.677 61.069 62.100 -0.590 0.000 0.977 77 T CB 2.497 71.059 68.868 -0.509 0.000 0.996 77 T HN 0.228 nan 8.240 nan 0.000 0.448 78 L N 3.380 124.380 121.223 -0.372 0.000 2.334 78 L HA 0.752 5.092 4.340 -0.000 0.000 0.276 78 L C -1.757 175.018 176.870 -0.160 0.000 1.014 78 L CA -0.528 54.251 54.840 -0.101 0.000 0.815 78 L CB 0.847 42.922 42.059 0.027 0.000 1.268 78 L HN 0.661 nan 8.230 nan 0.000 0.428 79 Y N 4.240 124.774 120.300 0.391 0.000 2.598 79 Y HA 0.741 5.291 4.550 0.000 0.000 0.340 79 Y C -0.926 175.173 175.900 0.332 0.000 1.038 79 Y CA -0.978 57.323 58.100 0.336 0.000 1.100 79 Y CB 1.993 40.548 38.460 0.158 0.000 1.281 79 Y HN 0.531 nan 8.280 nan 0.000 0.488 80 L N 2.438 123.737 121.223 0.126 0.000 2.504 80 L HA 0.424 4.764 4.340 -0.000 0.000 0.265 80 L C -1.005 175.668 176.870 -0.329 0.000 0.975 80 L CA -0.523 54.155 54.840 -0.270 0.000 0.864 80 L CB 1.325 42.743 42.059 -1.069 0.000 1.212 80 L HN 0.656 nan 8.230 nan 0.000 0.416 81 Q N 3.710 123.394 119.800 -0.194 0.000 2.306 81 Q HA 0.841 5.181 4.340 -0.000 0.000 0.241 81 Q C -1.657 174.112 176.000 -0.384 0.000 0.948 81 Q CA 0.114 55.782 55.803 -0.225 0.000 0.886 81 Q CB 1.247 29.924 28.738 -0.101 0.000 1.227 81 Q HN 0.716 nan 8.270 nan 0.000 0.457 82 L N 2.131 123.396 121.223 0.071 0.000 2.731 82 L HA 0.519 4.859 4.340 -0.000 0.000 0.256 82 L C -0.971 175.945 176.870 0.077 0.000 0.947 82 L CA -0.672 54.227 54.840 0.098 0.000 0.914 82 L CB 2.126 44.223 42.059 0.063 0.000 1.470 82 L HN 0.681 nan 8.230 nan 0.000 0.421 83 R N 0.589 121.145 120.500 0.092 0.000 2.892 83 R HA 0.669 5.009 4.340 -0.000 0.000 0.265 83 R C 0.583 176.934 176.300 0.084 0.000 1.025 83 R CA -0.326 55.817 56.100 0.071 0.000 0.982 83 R CB 1.733 32.064 30.300 0.053 0.000 1.185 83 R HN 0.745 nan 8.270 nan 0.000 0.484 84 A N 1.416 124.279 122.820 0.071 0.000 1.948 84 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 84 A C 1.668 179.305 177.584 0.088 0.000 1.177 84 A CA 1.916 54.002 52.037 0.080 0.000 0.636 84 A CB -0.512 18.527 19.000 0.065 0.000 0.815 84 A HN 0.840 nan 8.150 nan 0.000 0.449 85 E N 0.015 120.259 120.200 0.075 0.000 2.516 85 E HA -0.138 4.212 4.350 -0.000 0.000 0.199 85 E C 0.029 176.687 176.600 0.098 0.000 1.069 85 E CA 0.980 57.423 56.400 0.073 0.000 0.876 85 E CB -0.408 29.322 29.700 0.050 0.000 0.843 85 E HN 0.576 nan 8.360 nan 0.000 0.530 86 D N 1.450 121.932 120.400 0.137 0.000 2.349 86 D HA -0.005 4.635 4.640 -0.000 0.000 0.215 86 D C -0.073 176.389 176.300 0.270 0.000 1.016 86 D CA 0.373 54.513 54.000 0.233 0.000 0.870 86 D CB 0.111 41.083 40.800 0.288 0.000 0.917 86 D HN 0.056 nan 8.370 nan 0.000 0.524 87 T N 1.656 116.320 114.554 0.182 0.000 2.793 87 T HA 0.402 4.752 4.350 -0.000 0.000 0.289 87 T C 0.210 174.994 174.700 0.140 0.000 0.956 87 T CA 0.033 62.235 62.100 0.170 0.000 1.177 87 T CB 0.683 69.632 68.868 0.135 0.000 0.897 87 T HN 0.121 nan 8.240 nan 0.000 0.533 88 A N 3.216 126.132 122.820 0.161 0.000 2.586 88 A HA 0.603 4.923 4.320 -0.000 0.000 0.291 88 A C -0.833 176.778 177.584 0.046 0.000 1.062 88 A CA -0.824 51.227 52.037 0.023 0.000 0.666 88 A CB 0.888 19.772 19.000 -0.194 0.000 1.281 88 A HN 0.535 nan 8.150 nan 0.000 0.421 89 V N 1.411 121.299 119.914 -0.044 0.000 2.508 89 V HA 0.276 4.396 4.120 -0.000 0.000 0.281 89 V C -0.918 175.056 176.094 -0.200 0.000 1.041 89 V CA 0.397 62.631 62.300 -0.110 0.000 1.016 89 V CB 0.075 31.766 31.823 -0.221 0.000 0.984 89 V HN 0.631 nan 8.190 nan 0.000 0.478 90 Y N 4.785 125.004 120.300 -0.134 0.000 2.335 90 Y HA 0.535 5.085 4.550 -0.000 0.000 0.339 90 Y C -0.160 175.799 175.900 0.099 0.000 0.987 90 Y CA -0.464 57.664 58.100 0.047 0.000 1.140 90 Y CB 1.010 39.489 38.460 0.031 0.000 1.173 90 Y HN 0.525 nan 8.280 nan 0.000 0.486 91 Y N 1.755 122.363 120.300 0.514 0.000 2.420 91 Y HA 0.495 5.045 4.550 -0.000 0.000 0.334 91 Y C 0.143 176.267 175.900 0.374 0.000 1.094 91 Y CA -1.020 57.354 58.100 0.457 0.000 1.126 91 Y CB 1.428 40.203 38.460 0.524 0.000 1.217 91 Y HN 0.637 nan 8.280 nan 0.000 0.462 92 c N 2.576 121.294 118.600 0.197 0.000 2.435 92 c HA 0.980 5.550 4.570 -0.000 0.000 0.333 92 c C -0.492 173.458 174.090 -0.233 0.000 1.202 92 c CA -0.281 55.802 56.329 -0.409 0.000 1.830 92 c CB -0.478 41.631 42.510 -0.669 0.000 2.326 92 c HN 0.949 nan 8.230 nan 0.000 0.507 93 A N 5.188 127.785 122.820 -0.372 0.000 2.547 93 A HA 0.770 5.090 4.320 -0.000 0.000 0.297 93 A C -1.003 176.365 177.584 -0.360 0.000 1.056 93 A CA -0.620 51.154 52.037 -0.439 0.000 0.688 93 A CB 1.084 19.614 19.000 -0.782 0.000 1.282 93 A HN 1.032 nan 8.150 nan 0.000 0.400 94 R N 0.664 120.942 120.500 -0.371 0.000 2.404 94 R HA 0.451 4.790 4.340 -0.000 0.000 0.291 94 R C -0.777 175.355 176.300 -0.281 0.000 1.025 94 R CA -0.453 55.444 56.100 -0.339 0.000 0.991 94 R CB 0.817 30.762 30.300 -0.592 0.000 1.053 94 R HN 0.758 nan 8.270 nan 0.000 0.479 95 D N 2.608 122.924 120.400 -0.140 0.000 2.394 95 D HA 0.079 4.719 4.640 -0.000 0.000 0.226 95 D C 0.771 177.051 176.300 -0.034 0.000 0.990 95 D CA 0.228 54.162 54.000 -0.110 0.000 0.902 95 D CB 0.270 41.002 40.800 -0.113 0.000 1.038 95 D HN 0.398 nan 8.370 nan 0.000 0.499 96 L N -1.113 120.181 121.223 0.118 0.000 2.993 96 L HA -0.249 4.091 4.340 -0.000 0.000 0.419 96 L C 0.162 177.017 176.870 -0.025 0.000 3.281 96 L CA 2.026 56.914 54.840 0.081 0.000 2.356 96 L CB -1.063 41.009 42.059 0.022 0.000 2.614 96 L HN 0.244 nan 8.230 nan 0.000 0.822 97 I N -3.752 116.792 120.570 -0.043 0.000 3.174 97 I HA 0.499 4.669 4.170 -0.000 0.000 0.313 97 I C 0.370 176.456 176.117 -0.053 0.000 1.155 97 I CA -1.168 60.107 61.300 -0.040 0.000 0.977 97 I CB 1.725 39.704 38.000 -0.035 0.000 1.248 97 I HN 0.253 nan 8.210 nan 0.000 0.453 98 H N 2.283 121.271 119.070 -0.136 0.000 3.157 98 H HA 0.384 4.940 4.556 -0.000 0.000 0.299 98 H C 0.647 175.836 175.328 -0.231 0.000 0.961 98 H CA 1.576 57.493 56.048 -0.218 0.000 1.428 98 H CB 0.100 29.715 29.762 -0.244 0.000 1.459 98 H HN 1.140 nan 8.280 nan 0.000 0.566 99 G N 3.729 112.089 108.800 -0.734 0.000 2.638 99 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.269 99 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.269 99 G C -0.215 174.473 174.900 -0.353 0.000 1.141 99 G CA 0.136 44.846 45.100 -0.651 0.000 1.081 99 G HN 1.386 nan 8.290 nan 0.000 0.527 100 T N -2.897 111.533 114.554 -0.207 0.000 3.225 100 T HA 0.662 5.012 4.350 -0.000 0.000 0.356 100 T C 0.375 174.949 174.700 -0.211 0.000 1.460 100 T CA -0.345 61.587 62.100 -0.280 0.000 1.126 100 T CB 1.858 70.439 68.868 -0.478 0.000 1.321 100 T HN 0.391 nan 8.240 nan 0.000 0.478 101 R N 2.040 122.403 120.500 -0.228 0.000 2.287 101 R HA 0.464 4.804 4.340 -0.000 0.000 0.197 101 R C -0.367 175.854 176.300 -0.131 0.000 0.900 101 R CA 0.483 56.494 56.100 -0.148 0.000 1.052 101 R CB -0.229 29.976 30.300 -0.158 0.000 1.117 101 R HN 0.811 nan 8.270 nan 0.000 0.568 102 N N -1.331 117.227 118.700 -0.237 0.000 2.235 102 N HA 0.334 5.074 4.740 -0.000 0.000 0.293 102 N C -1.729 173.663 175.510 -0.198 0.000 1.083 102 N CA -0.540 52.428 53.050 -0.137 0.000 0.801 102 N CB 1.442 39.797 38.487 -0.219 0.000 1.559 102 N HN -0.102 nan 8.380 nan 0.000 0.472 103 W N 0.369 121.607 121.300 -0.103 0.000 2.689 103 W HA 0.697 5.357 4.660 -0.000 0.000 0.340 103 W C 0.846 177.360 176.519 -0.008 0.000 1.060 103 W CA -0.632 56.671 57.345 -0.070 0.000 1.218 103 W CB 1.038 30.419 29.460 -0.132 0.000 1.410 103 W HN 0.542 nan 8.180 nan 0.000 0.528 104 G N 0.925 109.904 108.800 0.297 0.000 2.516 104 G HA2 0.224 4.184 3.960 -0.000 0.000 0.276 104 G HA3 0.224 4.184 3.960 -0.000 0.000 0.276 104 G C 0.471 175.590 174.900 0.364 0.000 1.390 104 G CA -0.286 44.969 45.100 0.258 0.000 1.050 104 G HN 0.530 nan 8.290 nan 0.000 0.519 105 Q N -0.618 119.350 119.800 0.281 0.000 2.282 105 Q HA 0.341 4.681 4.340 -0.000 0.000 0.206 105 Q C 0.727 176.876 176.000 0.248 0.000 0.878 105 Q CA 0.841 56.814 55.803 0.283 0.000 0.944 105 Q CB 0.259 29.088 28.738 0.152 0.000 1.100 105 Q HN 1.747 nan 8.270 nan 0.000 0.509 106 G N 0.542 109.434 108.800 0.154 0.000 2.662 106 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 106 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 106 G C -1.113 173.756 174.900 -0.051 0.000 1.271 106 G CA -0.226 44.764 45.100 -0.184 0.000 0.816 106 G HN 0.368 nan 8.290 nan 0.000 0.608 107 T N -0.402 114.123 114.554 -0.048 0.000 3.071 107 T HA 0.533 4.883 4.350 -0.000 0.000 0.311 107 T C -0.721 173.984 174.700 0.009 0.000 1.042 107 T CA -0.265 61.837 62.100 0.004 0.000 1.028 107 T CB 1.190 70.087 68.868 0.049 0.000 1.068 107 T HN 1.666 nan 8.240 nan 0.000 0.451 108 L N 6.313 127.527 121.223 -0.015 0.000 2.319 108 L HA 0.699 5.039 4.340 -0.000 0.000 0.280 108 L C -0.859 176.015 176.870 0.007 0.000 1.099 108 L CA 0.092 54.932 54.840 0.001 0.000 0.828 108 L CB 0.840 42.878 42.059 -0.034 0.000 1.150 108 L HN 0.489 nan 8.230 nan 0.000 0.442 109 V N 4.499 124.458 119.914 0.076 0.000 2.378 109 V HA 0.469 4.589 4.120 -0.000 0.000 0.288 109 V C -0.109 176.027 176.094 0.069 0.000 1.016 109 V CA -0.484 61.838 62.300 0.036 0.000 0.840 109 V CB 1.599 33.415 31.823 -0.012 0.000 0.994 109 V HN 0.860 nan 8.190 nan 0.000 0.431 110 T N 4.560 119.127 114.554 0.022 0.000 2.770 110 T HA 0.543 4.893 4.350 -0.000 0.000 0.283 110 T C -0.331 174.416 174.700 0.079 0.000 0.988 110 T CA -0.434 61.696 62.100 0.051 0.000 0.957 110 T CB 1.473 70.326 68.868 -0.025 0.000 0.930 110 T HN 0.312 nan 8.240 nan 0.000 0.443 111 V N 3.169 123.152 119.914 0.115 0.000 2.334 111 V HA 0.797 4.917 4.120 -0.000 0.000 0.281 111 V C 0.031 176.208 176.094 0.138 0.000 1.016 111 V CA -0.486 61.879 62.300 0.109 0.000 0.832 111 V CB 0.974 32.856 31.823 0.098 0.000 0.999 111 V HN 0.962 nan 8.190 nan 0.000 0.439 112 S N 2.812 118.602 115.700 0.150 0.000 2.558 112 S HA 0.339 4.809 4.470 -0.000 0.000 0.277 112 S C 0.639 175.314 174.600 0.126 0.000 1.143 112 S CA 0.142 58.440 58.200 0.163 0.000 0.865 112 S CB 2.053 65.442 63.200 0.314 0.000 1.102 112 S HN 0.936 nan 8.310 nan 0.000 0.454 113 S N 2.092 117.832 115.700 0.067 0.000 2.593 113 S HA 0.440 4.910 4.470 -0.000 0.000 0.217 113 S C 0.889 175.504 174.600 0.025 0.000 0.966 113 S CA 0.245 58.470 58.200 0.043 0.000 0.914 113 S CB -0.260 62.950 63.200 0.017 0.000 0.776 113 S HN 1.230 nan 8.310 nan 0.000 0.523 114 A N 1.746 124.562 122.820 -0.007 0.000 2.425 114 A HA 0.590 4.910 4.320 -0.000 0.000 0.249 114 A C 0.498 178.122 177.584 0.067 0.000 1.084 114 A CA -0.367 51.602 52.037 -0.112 0.000 0.781 114 A CB 0.194 18.877 19.000 -0.528 0.000 1.019 114 A HN 0.354 nan 8.150 nan 0.000 0.490 115 S N 0.546 116.276 115.700 0.050 0.000 2.601 115 S HA 0.361 4.831 4.470 -0.000 0.000 0.271 115 S C 0.532 175.306 174.600 0.291 0.000 1.305 115 S CA -0.370 57.917 58.200 0.146 0.000 1.022 115 S CB 0.736 63.986 63.200 0.082 0.000 0.940 115 S HN 0.772 nan 8.310 nan 0.000 0.525 116 T N 3.050 117.773 114.554 0.282 0.000 2.928 116 T HA 0.167 4.517 4.350 -0.000 0.000 0.305 116 T C 0.075 174.934 174.700 0.265 0.000 1.035 116 T CA 0.329 62.611 62.100 0.304 0.000 1.145 116 T CB -0.002 68.970 68.868 0.173 0.000 0.963 116 T HN 0.486 nan 8.240 nan 0.000 0.545 117 K N 1.817 122.416 120.400 0.332 0.000 2.507 117 K HA 0.545 4.865 4.320 -0.000 0.000 0.251 117 K C 0.121 176.868 176.600 0.246 0.000 0.943 117 K CA -0.692 55.738 56.287 0.239 0.000 0.794 117 K CB 1.327 33.943 32.500 0.193 0.000 1.188 117 K HN 0.715 nan 8.250 nan 0.000 0.428 118 G N 4.002 112.906 108.800 0.172 0.000 2.503 118 G HA2 0.326 4.286 3.960 -0.000 0.000 0.257 118 G HA3 0.326 4.286 3.960 -0.000 0.000 0.257 118 G C -2.374 172.527 174.900 0.002 0.000 1.214 118 G CA -1.054 44.107 45.100 0.101 0.000 0.839 118 G HN 0.483 nan 8.290 nan 0.000 0.559 119 P HA 0.256 nan 4.420 nan 0.000 0.276 119 P C -0.418 176.813 177.300 -0.114 0.000 1.252 119 P CA -0.439 62.624 63.100 -0.061 0.000 0.802 119 P CB 1.372 32.978 31.700 -0.156 0.000 1.035 120 S N -0.015 115.588 115.700 -0.161 0.000 2.541 120 S HA 0.397 4.867 4.470 -0.000 0.000 0.283 120 S C -0.025 174.199 174.600 -0.626 0.000 1.196 120 S CA -0.664 57.291 58.200 -0.409 0.000 1.062 120 S CB 0.845 63.757 63.200 -0.480 0.000 1.009 120 S HN 0.215 nan 8.310 nan 0.000 0.502 121 V N 3.894 123.408 119.914 -0.666 0.000 2.384 121 V HA 0.511 4.631 4.120 -0.000 0.000 0.287 121 V C -1.171 174.583 176.094 -0.567 0.000 1.020 121 V CA -0.513 61.499 62.300 -0.479 0.000 0.850 121 V CB 0.332 31.998 31.823 -0.261 0.000 0.987 121 V HN 0.734 nan 8.190 nan 0.000 0.436 122 F N 6.123 126.079 119.950 0.011 0.000 2.507 122 F HA 0.591 5.118 4.527 -0.000 0.000 0.325 122 F C -2.198 173.622 175.800 0.033 0.000 1.116 122 F CA -3.061 54.952 58.000 0.020 0.000 0.930 122 F CB 2.030 41.044 39.000 0.023 0.000 1.146 122 F HN 0.284 nan 8.300 nan 0.000 0.447 123 P HA 0.195 nan 4.420 nan 0.000 0.276 123 P C -0.856 176.541 177.300 0.162 0.000 1.230 123 P CA -0.061 63.144 63.100 0.174 0.000 0.776 123 P CB 1.052 32.840 31.700 0.146 0.000 0.888 124 L N 2.740 124.058 121.223 0.157 0.000 2.287 124 L HA 0.446 4.786 4.340 -0.000 0.000 0.280 124 L C 0.971 177.894 176.870 0.089 0.000 1.055 124 L CA -0.865 54.040 54.840 0.109 0.000 0.863 124 L CB 0.672 42.790 42.059 0.098 0.000 1.245 124 L HN 0.360 nan 8.230 nan 0.000 0.432 125 A N 5.744 128.604 122.820 0.068 0.000 2.498 125 A HA 0.421 4.741 4.320 -0.000 0.000 0.239 125 A C -2.027 175.572 177.584 0.025 0.000 1.068 125 A CA -0.834 51.235 52.037 0.054 0.000 0.766 125 A CB -0.439 18.589 19.000 0.046 0.000 1.003 125 A HN 0.449 nan 8.150 nan 0.000 0.497 126 P HA 0.092 nan 4.420 nan 0.000 0.271 126 P C 0.143 177.440 177.300 -0.005 0.000 1.216 126 P CA 0.000 63.092 63.100 -0.014 0.000 0.771 126 P CB 0.892 32.575 31.700 -0.028 0.000 0.864 127 S N 1.863 117.556 115.700 -0.012 0.000 2.584 127 S HA 0.077 4.547 4.470 -0.000 0.000 0.270 127 S C 1.301 175.897 174.600 -0.006 0.000 1.346 127 S CA -0.177 58.018 58.200 -0.008 0.000 1.018 127 S CB -0.017 63.176 63.200 -0.012 0.000 0.899 127 S HN 0.406 nan 8.310 nan 0.000 0.542 128 S N 2.145 117.843 115.700 -0.002 0.000 2.501 128 S HA 0.149 4.619 4.470 -0.000 0.000 0.220 128 S C 0.480 175.079 174.600 -0.001 0.000 0.997 128 S CA 0.231 58.431 58.200 0.001 0.000 0.919 128 S CB -0.019 63.183 63.200 0.003 0.000 0.778 128 S HN 0.617 nan 8.310 nan 0.000 0.523 134 G N -0.545 108.251 108.800 -0.007 0.000 2.141 134 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.231 134 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.231 134 G C 0.133 175.026 174.900 -0.011 0.000 0.984 134 G CA 1.082 46.178 45.100 -0.006 0.000 0.660 134 G HN 1.304 nan 8.290 nan 0.000 0.525 135 T N 0.264 114.808 114.554 -0.018 0.000 2.885 135 T HA 0.798 5.148 4.350 -0.000 0.000 0.285 135 T C -0.030 174.647 174.700 -0.039 0.000 1.019 135 T CA 0.545 62.627 62.100 -0.031 0.000 1.010 135 T CB 1.705 70.555 68.868 -0.030 0.000 1.022 135 T HN 1.481 nan 8.240 nan 0.000 0.466 136 A N 1.710 124.492 122.820 -0.063 0.000 2.393 136 A HA 0.849 5.169 4.320 -0.000 0.000 0.306 136 A C -0.555 176.962 177.584 -0.112 0.000 1.050 136 A CA -0.801 51.192 52.037 -0.074 0.000 0.724 136 A CB 1.254 20.212 19.000 -0.070 0.000 1.248 136 A HN 0.997 nan 8.150 nan 0.000 0.424 137 A N 1.812 124.577 122.820 -0.092 0.000 2.274 137 A HA 0.700 5.020 4.320 -0.000 0.000 0.309 137 A C -0.367 177.147 177.584 -0.115 0.000 1.226 137 A CA -0.320 51.652 52.037 -0.108 0.000 0.853 137 A CB -0.120 18.843 19.000 -0.063 0.000 1.146 137 A HN 1.893 nan 8.150 nan 0.000 0.518 138 L N 0.575 121.690 121.223 -0.179 0.000 2.350 138 L HA 1.087 5.427 4.340 -0.000 0.000 0.260 138 L C 0.009 176.834 176.870 -0.076 0.000 1.015 138 L CA -0.262 54.505 54.840 -0.123 0.000 0.821 138 L CB 1.865 43.825 42.059 -0.165 0.000 1.370 138 L HN 0.922 nan 8.230 nan 0.000 0.416 139 G N -0.799 108.088 108.800 0.144 0.000 2.600 139 G HA2 0.579 4.539 3.960 -0.000 0.000 0.293 139 G HA3 0.579 4.539 3.960 -0.000 0.000 0.293 139 G C -1.971 173.191 174.900 0.438 0.000 1.408 139 G CA -0.614 44.710 45.100 0.373 0.000 0.782 139 G HN 0.793 nan 8.290 nan 0.000 0.482 140 c N -0.059 118.772 118.600 0.385 0.000 2.369 140 c HA 0.675 5.245 4.570 -0.000 0.000 0.322 140 c C -0.239 173.937 174.090 0.144 0.000 1.258 140 c CA -0.566 55.863 56.329 0.166 0.000 1.487 140 c CB 0.439 42.925 42.510 -0.039 0.000 2.165 140 c HN 0.734 nan 8.230 nan 0.000 0.483 141 L N 5.393 126.701 121.223 0.142 0.000 2.275 141 L HA 0.666 5.006 4.340 -0.000 0.000 0.288 141 L C -0.501 176.424 176.870 0.092 0.000 1.046 141 L CA 0.302 55.232 54.840 0.150 0.000 0.805 141 L CB 1.117 43.307 42.059 0.219 0.000 1.193 141 L HN 0.504 nan 8.230 nan 0.000 0.426 142 V N 5.661 125.629 119.914 0.091 0.000 2.275 142 V HA 0.418 4.538 4.120 -0.000 0.000 0.272 142 V C 0.016 176.220 176.094 0.182 0.000 1.028 142 V CA -0.690 61.638 62.300 0.046 0.000 0.810 142 V CB 0.639 32.452 31.823 -0.017 0.000 1.043 142 V HN 0.759 nan 8.190 nan 0.000 0.453 143 K N 2.898 123.379 120.400 0.135 0.000 2.182 143 K HA 0.449 4.769 4.320 -0.000 0.000 0.262 143 K C -0.554 176.147 176.600 0.170 0.000 0.957 143 K CA -0.439 55.959 56.287 0.185 0.000 0.842 143 K CB 0.860 33.506 32.500 0.243 0.000 1.099 143 K HN 0.622 nan 8.250 nan 0.000 0.438 144 D N 2.538 123.009 120.400 0.118 0.000 2.956 144 D HA -0.226 4.414 4.640 -0.000 0.000 0.240 144 D C -1.234 175.132 176.300 0.110 0.000 1.141 144 D CA 1.240 55.276 54.000 0.059 0.000 0.820 144 D CB -1.233 39.607 40.800 0.066 0.000 0.988 144 D HN 0.500 nan 8.370 nan 0.000 0.417 145 Y N -1.223 119.124 120.300 0.079 0.000 2.598 145 Y HA 0.829 5.379 4.550 0.000 0.000 0.340 145 Y C -0.899 175.182 175.900 0.301 0.000 1.038 145 Y CA -1.777 56.333 58.100 0.016 0.000 1.100 145 Y CB 1.605 39.860 38.460 -0.343 0.000 1.281 145 Y HN 0.002 nan 8.280 nan 0.000 0.488 146 F N 2.710 122.840 119.950 0.300 0.000 2.669 146 F HA 0.610 5.137 4.527 0.000 0.000 0.315 146 F C -3.090 172.947 175.800 0.395 0.000 1.109 146 F CA -2.000 56.206 58.000 0.345 0.000 1.028 146 F CB 2.202 41.328 39.000 0.211 0.000 1.287 146 F HN 0.449 nan 8.300 nan 0.000 0.452 147 P HA 0.211 nan 4.420 nan 0.000 0.297 147 P C -1.088 176.152 177.300 -0.100 0.000 1.307 147 P CA -0.353 62.261 63.100 -0.809 0.000 0.773 147 P CB 0.942 32.073 31.700 -0.949 0.000 1.265 148 Q N 0.021 119.634 119.800 -0.312 0.000 2.474 148 Q HA 0.199 4.539 4.340 -0.000 0.000 0.256 148 Q C -1.795 174.138 176.000 -0.111 0.000 1.048 148 Q CA -0.541 55.151 55.803 -0.185 0.000 0.922 148 Q CB -0.444 28.072 28.738 -0.370 0.000 1.288 148 Q HN 0.421 nan 8.270 nan 0.000 0.484 149 P HA 0.370 nan 4.420 nan 0.000 0.289 149 P C -0.922 176.360 177.300 -0.030 0.000 1.302 149 P CA -0.612 62.468 63.100 -0.034 0.000 0.923 149 P CB 1.433 33.103 31.700 -0.049 0.000 1.238 150 V N 0.412 120.249 119.914 -0.129 0.000 2.834 150 V HA 0.540 4.660 4.120 -0.000 0.000 0.313 150 V C 0.488 176.514 176.094 -0.112 0.000 1.060 150 V CA -0.045 62.123 62.300 -0.219 0.000 0.989 150 V CB 1.643 33.153 31.823 -0.523 0.000 1.041 150 V HN 0.619 nan 8.190 nan 0.000 0.459 151 T N 2.010 116.502 114.554 -0.104 0.000 2.876 151 T HA 0.678 5.028 4.350 -0.000 0.000 0.289 151 T C -1.081 173.570 174.700 -0.082 0.000 1.014 151 T CA -0.305 61.756 62.100 -0.066 0.000 0.986 151 T CB 1.669 70.504 68.868 -0.057 0.000 1.021 151 T HN 0.404 nan 8.240 nan 0.000 0.458 152 V N 3.056 122.938 119.914 -0.053 0.000 2.638 152 V HA 0.818 4.938 4.120 -0.000 0.000 0.306 152 V C -0.271 175.783 176.094 -0.066 0.000 1.052 152 V CA -0.837 61.407 62.300 -0.093 0.000 0.885 152 V CB 1.873 33.663 31.823 -0.056 0.000 0.999 152 V HN 1.031 nan 8.190 nan 0.000 0.424 153 S N 2.630 118.232 115.700 -0.163 0.000 2.661 153 S HA 0.840 5.310 4.470 -0.000 0.000 0.285 153 S C -1.863 172.585 174.600 -0.252 0.000 1.138 153 S CA -0.784 57.377 58.200 -0.066 0.000 0.855 153 S CB 1.974 65.172 63.200 -0.003 0.000 1.136 153 S HN 0.521 nan 8.310 nan 0.000 0.484 154 W N 0.894 122.222 121.300 0.048 0.000 2.632 154 W HA 0.549 5.209 4.660 0.000 0.000 0.328 154 W C -0.130 176.427 176.519 0.064 0.000 1.044 154 W CA -0.270 57.118 57.345 0.072 0.000 1.225 154 W CB 0.801 30.320 29.460 0.099 0.000 1.396 154 W HN 0.829 nan 8.180 nan 0.000 0.499 155 N N 1.929 120.784 118.700 0.258 0.000 2.705 155 N HA -0.251 4.489 4.740 -0.000 0.000 0.255 155 N C 0.361 175.923 175.510 0.087 0.000 1.008 155 N CA 1.635 54.775 53.050 0.149 0.000 0.742 155 N CB -1.601 36.978 38.487 0.155 0.000 0.906 155 N HN 0.577 nan 8.380 nan 0.000 0.541 156 S N -3.259 112.468 115.700 0.046 0.000 3.270 156 S HA -0.214 4.256 4.470 -0.000 0.000 0.293 156 S C 1.396 176.018 174.600 0.037 0.000 1.278 156 S CA 2.078 60.291 58.200 0.021 0.000 1.038 156 S CB -1.377 61.831 63.200 0.013 0.000 1.218 156 S HN 1.631 nan 8.310 nan 0.000 0.659 157 G N -0.592 108.252 108.800 0.072 0.000 2.253 157 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.209 157 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.209 157 G C 0.856 175.806 174.900 0.084 0.000 0.997 157 G CA 0.865 46.010 45.100 0.076 0.000 0.640 157 G HN 1.546 nan 8.290 nan 0.000 0.496 158 A N -0.246 122.624 122.820 0.083 0.000 2.019 158 A HA 0.414 4.734 4.320 -0.000 0.000 0.219 158 A C 1.302 178.940 177.584 0.090 0.000 1.164 158 A CA 1.388 53.468 52.037 0.071 0.000 0.644 158 A CB -0.044 18.990 19.000 0.057 0.000 0.805 158 A HN 0.938 nan 8.150 nan 0.000 0.449 159 L N 1.200 122.508 121.223 0.141 0.000 2.262 159 L HA 0.268 4.608 4.340 -0.000 0.000 0.288 159 L C 1.062 178.013 176.870 0.136 0.000 1.035 159 L CA 0.333 55.262 54.840 0.149 0.000 0.820 159 L CB 1.421 43.616 42.059 0.227 0.000 1.204 159 L HN 0.494 nan 8.230 nan 0.000 0.424 160 T N -1.836 112.765 114.554 0.078 0.000 2.964 160 T HA 0.114 4.464 4.350 -0.000 0.000 0.250 160 T C 0.909 175.618 174.700 0.015 0.000 0.982 160 T CA -0.145 61.989 62.100 0.057 0.000 0.959 160 T CB 0.258 69.153 68.868 0.045 0.000 1.141 160 T HN 0.364 nan 8.240 nan 0.000 0.494 161 S N 1.172 116.875 115.700 0.006 0.000 2.533 161 S HA 0.459 4.929 4.470 -0.000 0.000 0.282 161 S C 1.515 176.088 174.600 -0.045 0.000 1.304 161 S CA 0.670 58.860 58.200 -0.016 0.000 1.063 161 S CB 0.110 63.306 63.200 -0.007 0.000 0.881 161 S HN 1.093 nan 8.310 nan 0.000 0.493 162 G N 2.187 110.958 108.800 -0.050 0.000 2.162 162 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 162 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 162 G C 0.110 174.960 174.900 -0.083 0.000 0.976 162 G CA 0.165 45.225 45.100 -0.066 0.000 0.655 162 G HN 0.725 nan 8.290 nan 0.000 0.533 163 V N 1.337 121.207 119.914 -0.073 0.000 2.546 163 V HA 0.593 4.713 4.120 -0.000 0.000 0.284 163 V C 0.301 176.421 176.094 0.043 0.000 1.050 163 V CA -0.537 61.736 62.300 -0.044 0.000 0.981 163 V CB 1.634 33.466 31.823 0.014 0.000 0.990 163 V HN 0.412 nan 8.190 nan 0.000 0.474 164 H N 2.426 121.509 119.070 0.022 0.000 3.172 164 H HA 0.386 4.942 4.556 -0.000 0.000 0.322 164 H C -0.688 174.695 175.328 0.091 0.000 1.003 164 H CA -0.448 55.589 56.048 -0.019 0.000 1.466 164 H CB 1.578 31.287 29.762 -0.089 0.000 1.673 164 H HN 0.655 nan 8.280 nan 0.000 0.512 165 T N 6.017 120.769 114.554 0.331 0.000 2.771 165 T HA 0.274 4.624 4.350 -0.000 0.000 0.291 165 T C 0.121 174.981 174.700 0.266 0.000 0.954 165 T CA -0.256 62.042 62.100 0.330 0.000 1.045 165 T CB 0.108 69.112 68.868 0.226 0.000 0.917 165 T HN 0.206 nan 8.240 nan 0.000 0.484 166 F N 3.936 123.992 119.950 0.177 0.000 2.396 166 F HA 0.378 4.905 4.527 -0.000 0.000 0.343 166 F C -1.644 174.231 175.800 0.125 0.000 1.104 166 F CA -2.380 55.688 58.000 0.114 0.000 1.161 166 F CB 0.331 39.349 39.000 0.030 0.000 1.146 166 F HN 0.352 nan 8.300 nan 0.000 0.522 167 P HA 0.045 nan 4.420 nan 0.000 0.264 167 P C -0.774 176.671 177.300 0.241 0.000 1.179 167 P CA -0.084 63.136 63.100 0.199 0.000 0.763 167 P CB 0.327 32.122 31.700 0.157 0.000 0.806 168 A N 3.215 126.177 122.820 0.236 0.000 2.445 168 A HA 0.254 4.574 4.320 -0.000 0.000 0.242 168 A C 0.087 177.819 177.584 0.247 0.000 1.075 168 A CA -0.248 51.953 52.037 0.275 0.000 0.777 168 A CB 0.159 19.363 19.000 0.341 0.000 1.013 168 A HN 0.454 nan 8.150 nan 0.000 0.493 169 V N 3.092 123.122 119.914 0.195 0.000 2.539 169 V HA 0.535 4.655 4.120 -0.000 0.000 0.292 169 V C -0.525 175.589 176.094 0.034 0.000 1.045 169 V CA -0.660 61.706 62.300 0.109 0.000 0.945 169 V CB 1.319 33.176 31.823 0.057 0.000 0.993 169 V HN 0.870 nan 8.190 nan 0.000 0.464 170 L N 6.930 128.109 121.223 -0.073 0.000 2.277 170 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 170 L C 0.086 176.819 176.870 -0.228 0.000 1.028 170 L CA 0.360 54.995 54.840 -0.342 0.000 0.835 170 L CB 1.221 43.069 42.059 -0.352 0.000 1.215 170 L HN 0.788 nan 8.230 nan 0.000 0.425 171 Q N 2.340 121.997 119.800 -0.237 0.000 2.249 171 Q HA 0.305 4.645 4.340 -0.000 0.000 0.226 171 Q C 1.138 177.053 176.000 -0.141 0.000 0.983 171 Q CA -0.378 55.338 55.803 -0.144 0.000 0.930 171 Q CB 1.143 29.812 28.738 -0.114 0.000 1.193 171 Q HN 0.718 nan 8.270 nan 0.000 0.508 172 S N 0.616 116.258 115.700 -0.097 0.000 2.387 172 S HA -0.209 4.261 4.470 -0.000 0.000 0.230 172 S C 1.924 176.464 174.600 -0.100 0.000 1.035 172 S CA 1.710 59.858 58.200 -0.085 0.000 1.014 172 S CB -0.351 62.813 63.200 -0.060 0.000 0.836 172 S HN 0.781 nan 8.310 nan 0.000 0.466 173 S N 0.465 116.102 115.700 -0.104 0.000 2.419 173 S HA 0.041 4.511 4.470 -0.000 0.000 0.235 173 S C 1.708 176.212 174.600 -0.160 0.000 1.019 173 S CA 1.414 59.547 58.200 -0.112 0.000 0.982 173 S CB -0.650 62.493 63.200 -0.095 0.000 0.789 173 S HN 0.933 nan 8.310 nan 0.000 0.490 174 G N 0.186 108.865 108.800 -0.201 0.000 2.176 174 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.232 174 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.232 174 G C -0.081 174.614 174.900 -0.341 0.000 0.986 174 G CA 0.123 45.056 45.100 -0.278 0.000 0.643 174 G HN 0.547 nan 8.290 nan 0.000 0.522 175 L N -0.052 121.011 121.223 -0.267 0.000 2.375 175 L HA 0.720 5.060 4.340 -0.000 0.000 0.268 175 L C 0.437 177.103 176.870 -0.339 0.000 1.058 175 L CA -1.475 53.246 54.840 -0.198 0.000 0.803 175 L CB 0.807 42.808 42.059 -0.096 0.000 1.212 175 L HN 0.077 nan 8.230 nan 0.000 0.451 176 Y N -0.254 119.842 120.300 -0.340 0.000 2.376 176 Y HA 0.460 5.010 4.550 -0.000 0.000 0.325 176 Y C 0.298 175.876 175.900 -0.536 0.000 1.199 176 Y CA -0.227 57.537 58.100 -0.559 0.000 1.206 176 Y CB 1.933 39.766 38.460 -1.044 0.000 1.229 176 Y HN 0.442 nan 8.280 nan 0.000 0.480 177 S N 2.387 118.065 115.700 -0.035 0.000 2.549 177 S HA 0.790 5.260 4.470 -0.000 0.000 0.280 177 S C -1.569 173.190 174.600 0.266 0.000 1.109 177 S CA -0.733 57.558 58.200 0.152 0.000 0.905 177 S CB 1.655 64.918 63.200 0.104 0.000 1.081 177 S HN 0.508 nan 8.310 nan 0.000 0.477 178 L N -0.705 120.714 121.223 0.327 0.000 2.397 178 L HA 0.987 5.327 4.340 -0.000 0.000 0.251 178 L C -0.717 176.266 176.870 0.189 0.000 1.064 178 L CA -0.584 54.410 54.840 0.256 0.000 0.859 178 L CB 1.302 43.536 42.059 0.293 0.000 1.468 178 L HN 0.479 nan 8.230 nan 0.000 0.411 179 S N -0.286 115.523 115.700 0.182 0.000 2.541 179 S HA 0.801 5.271 4.470 -0.000 0.000 0.280 179 S C -1.095 173.670 174.600 0.274 0.000 1.112 179 S CA -0.599 57.693 58.200 0.153 0.000 0.925 179 S CB 1.699 64.904 63.200 0.009 0.000 1.067 179 S HN 0.894 nan 8.310 nan 0.000 0.479 180 S N 1.679 117.560 115.700 0.301 0.000 2.513 180 S HA 0.830 5.300 4.470 -0.000 0.000 0.299 180 S C -1.187 173.690 174.600 0.462 0.000 1.087 180 S CA -0.461 58.004 58.200 0.441 0.000 1.012 180 S CB 0.741 64.225 63.200 0.473 0.000 1.044 180 S HN 0.499 nan 8.310 nan 0.000 0.485 181 V N 4.100 124.237 119.914 0.371 0.000 2.789 181 V HA 0.665 4.785 4.120 -0.000 0.000 0.311 181 V C -0.796 175.242 176.094 -0.093 0.000 1.073 181 V CA -0.759 61.625 62.300 0.140 0.000 0.921 181 V CB 1.910 33.821 31.823 0.146 0.000 1.009 181 V HN 0.761 nan 8.190 nan 0.000 0.426 182 V N 1.244 120.911 119.914 -0.411 0.000 2.604 182 V HA 0.549 4.669 4.120 -0.000 0.000 0.305 182 V C 0.055 175.940 176.094 -0.347 0.000 1.043 182 V CA -0.507 61.486 62.300 -0.511 0.000 0.888 182 V CB 1.901 33.147 31.823 -0.962 0.000 0.995 182 V HN 0.870 nan 8.190 nan 0.000 0.429 183 T N 4.296 118.713 114.554 -0.229 0.000 2.733 183 T HA 0.585 4.935 4.350 -0.000 0.000 0.294 183 T C -0.175 174.408 174.700 -0.194 0.000 0.956 183 T CA -0.211 61.786 62.100 -0.172 0.000 0.987 183 T CB 0.984 69.800 68.868 -0.086 0.000 0.920 183 T HN 0.875 nan 8.240 nan 0.000 0.470 184 V N 2.610 122.391 119.914 -0.222 0.000 3.001 184 V HA 0.836 4.956 4.120 -0.000 0.000 0.314 184 V C -2.837 173.202 176.094 -0.090 0.000 1.099 184 V CA -3.176 59.013 62.300 -0.185 0.000 0.989 184 V CB 1.970 33.564 31.823 -0.382 0.000 1.040 184 V HN 0.479 nan 8.190 nan 0.000 0.434 185 P HA 0.222 nan 4.420 nan 0.000 0.271 185 P C 0.717 178.022 177.300 0.009 0.000 1.220 185 P CA 0.233 63.332 63.100 -0.001 0.000 0.768 185 P CB 1.448 33.162 31.700 0.023 0.000 0.848 186 S N 2.192 117.891 115.700 -0.002 0.000 2.420 186 S HA -0.149 4.321 4.470 -0.000 0.000 0.237 186 S C 1.798 176.414 174.600 0.027 0.000 1.023 186 S CA 1.932 60.135 58.200 0.006 0.000 0.991 186 S CB -0.560 62.639 63.200 -0.001 0.000 0.792 186 S HN 0.726 nan 8.310 nan 0.000 0.488 187 S N 1.088 116.805 115.700 0.029 0.000 2.561 187 S HA 0.011 4.481 4.470 -0.000 0.000 0.225 187 S C 1.597 176.227 174.600 0.050 0.000 0.977 187 S CA 0.848 59.068 58.200 0.033 0.000 0.926 187 S CB -0.258 62.956 63.200 0.024 0.000 0.769 187 S HN 0.538 nan 8.310 nan 0.000 0.533 188 S N 1.040 116.788 115.700 0.079 0.000 2.524 188 S HA 0.276 4.746 4.470 -0.000 0.000 0.216 188 S C 1.568 176.255 174.600 0.145 0.000 0.987 188 S CA -0.178 58.089 58.200 0.112 0.000 0.909 188 S CB -0.704 62.599 63.200 0.172 0.000 0.781 188 S HN 0.498 nan 8.310 nan 0.000 0.521 189 L N 1.278 122.581 121.223 0.133 0.000 2.191 189 L HA 0.032 4.372 4.340 -0.000 0.000 0.212 189 L C 2.553 179.483 176.870 0.100 0.000 1.103 189 L CA 1.202 56.127 54.840 0.142 0.000 0.769 189 L CB -0.707 41.406 42.059 0.089 0.000 0.908 189 L HN 0.566 nan 8.230 nan 0.000 0.438 190 G N -2.015 106.825 108.800 0.066 0.000 2.985 190 G HA2 0.014 3.974 3.960 -0.000 0.000 0.209 190 G HA3 0.014 3.974 3.960 -0.000 0.000 0.209 190 G C 1.210 176.128 174.900 0.030 0.000 1.165 190 G CA 0.745 45.871 45.100 0.044 0.000 0.776 190 G HN 0.295 nan 8.290 nan 0.000 0.541 191 T N -1.229 113.341 114.554 0.025 0.000 3.250 191 T HA 0.199 4.549 4.350 -0.000 0.000 0.265 191 T C 0.619 175.293 174.700 -0.042 0.000 0.973 191 T CA -0.177 61.922 62.100 -0.002 0.000 1.040 191 T CB 0.474 69.343 68.868 0.001 0.000 1.167 191 T HN -0.026 nan 8.240 nan 0.000 0.471 192 Q N 2.987 122.742 119.800 -0.076 0.000 2.274 192 Q HA 0.338 4.678 4.340 -0.000 0.000 0.256 192 Q C -0.225 175.551 176.000 -0.373 0.000 0.927 192 Q CA 0.062 55.712 55.803 -0.254 0.000 0.939 192 Q CB 1.554 30.075 28.738 -0.362 0.000 1.201 192 Q HN 0.414 nan 8.270 nan 0.000 0.426 193 T N 2.313 116.677 114.554 -0.317 0.000 2.869 193 T HA 0.366 4.716 4.350 -0.000 0.000 0.295 193 T C -0.847 173.635 174.700 -0.363 0.000 0.987 193 T CA -0.114 61.858 62.100 -0.212 0.000 1.109 193 T CB 0.165 68.990 68.868 -0.072 0.000 0.932 193 T HN 0.312 nan 8.240 nan 0.000 0.518 194 Y N 3.933 124.309 120.300 0.127 0.000 2.326 194 Y HA 0.597 5.147 4.550 -0.000 0.000 0.331 194 Y C 0.077 176.140 175.900 0.271 0.000 0.962 194 Y CA -1.158 57.077 58.100 0.225 0.000 1.167 194 Y CB 1.290 39.878 38.460 0.214 0.000 1.148 194 Y HN 0.580 nan 8.280 nan 0.000 0.463 195 I N 3.995 124.791 120.570 0.375 0.000 2.436 195 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 195 I C -0.458 175.633 176.117 -0.043 0.000 1.010 195 I CA -0.878 60.513 61.300 0.151 0.000 1.098 195 I CB 1.276 39.309 38.000 0.055 0.000 1.266 195 I HN 0.666 nan 8.210 nan 0.000 0.434 196 c N 3.444 121.793 118.600 -0.418 0.000 2.365 196 c HA 0.645 5.215 4.570 -0.000 0.000 0.351 196 c C -0.316 173.497 174.090 -0.461 0.000 1.240 196 c CA -0.679 55.099 56.329 -0.918 0.000 2.062 196 c CB -0.038 41.609 42.510 -1.439 0.000 2.387 196 c HN 0.837 nan 8.230 nan 0.000 0.537 197 N N 1.978 120.430 118.700 -0.413 0.000 2.443 197 N HA 0.583 5.323 4.740 -0.000 0.000 0.269 197 N C -1.226 174.146 175.510 -0.229 0.000 0.985 197 N CA -0.509 52.399 53.050 -0.237 0.000 0.921 197 N CB 1.918 40.312 38.487 -0.155 0.000 1.195 197 N HN 0.635 nan 8.380 nan 0.000 0.492 198 V N 2.140 121.940 119.914 -0.190 0.000 2.384 198 V HA 0.372 4.492 4.120 -0.000 0.000 0.287 198 V C -0.271 175.747 176.094 -0.126 0.000 1.020 198 V CA -0.790 61.407 62.300 -0.172 0.000 0.850 198 V CB 1.255 32.966 31.823 -0.187 0.000 0.987 198 V HN 0.713 nan 8.190 nan 0.000 0.436 199 N N 2.618 121.252 118.700 -0.110 0.000 2.362 199 N HA 0.370 5.110 4.740 -0.000 0.000 0.298 199 N C -1.128 174.355 175.510 -0.045 0.000 1.048 199 N CA -0.410 52.595 53.050 -0.075 0.000 0.858 199 N CB 1.370 39.815 38.487 -0.071 0.000 1.218 199 N HN 0.848 nan 8.380 nan 0.000 0.488 200 H N 3.001 121.978 119.070 -0.154 0.000 2.607 200 H HA 0.079 4.635 4.556 -0.000 0.000 0.248 200 H C 0.399 175.664 175.328 -0.105 0.000 1.355 200 H CA -0.422 55.526 56.048 -0.166 0.000 1.524 200 H CB 0.756 30.407 29.762 -0.186 0.000 1.563 200 H HN 0.575 nan 8.280 nan 0.000 0.509 201 K N 2.363 122.620 120.400 -0.238 0.000 2.209 201 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 201 K C -1.448 174.976 176.600 -0.293 0.000 1.048 201 K CA 0.764 56.923 56.287 -0.213 0.000 0.940 201 K CB -0.987 31.430 32.500 -0.138 0.000 0.729 201 K HN 0.363 nan 8.250 nan 0.000 0.451 202 P HA -0.152 nan 4.420 nan 0.000 0.218 202 P C 0.792 177.913 177.300 -0.298 0.000 1.148 202 P CA 1.744 64.591 63.100 -0.420 0.000 0.822 202 P CB -0.022 31.351 31.700 -0.545 0.000 0.784 203 S N -2.873 112.630 115.700 -0.329 0.000 2.568 203 S HA 0.147 4.617 4.470 -0.000 0.000 0.232 203 S C 0.373 174.957 174.600 -0.025 0.000 0.975 203 S CA -0.456 57.722 58.200 -0.036 0.000 0.949 203 S CB -1.314 61.997 63.200 0.186 0.000 0.829 203 S HN 0.007 nan 8.310 nan 0.000 0.479 204 N N 1.370 120.021 118.700 -0.083 0.000 2.699 204 N HA -0.134 4.606 4.740 -0.000 0.000 0.256 204 N C -1.128 174.369 175.510 -0.022 0.000 0.993 204 N CA 1.274 54.291 53.050 -0.055 0.000 0.759 204 N CB -1.466 36.995 38.487 -0.043 0.000 0.906 204 N HN 0.484 nan 8.380 nan 0.000 0.541 205 T N 0.254 114.806 114.554 -0.005 0.000 2.812 205 T HA 0.524 4.874 4.350 -0.000 0.000 0.282 205 T C -0.060 174.630 174.700 -0.016 0.000 0.990 205 T CA -0.796 61.307 62.100 0.006 0.000 0.960 205 T CB 1.514 70.406 68.868 0.039 0.000 0.948 205 T HN 0.003 nan 8.240 nan 0.000 0.438 206 K N 1.900 122.280 120.400 -0.033 0.000 2.323 206 K HA 0.729 5.049 4.320 -0.000 0.000 0.259 206 K C -1.090 175.474 176.600 -0.059 0.000 0.947 206 K CA -0.708 55.548 56.287 -0.051 0.000 0.819 206 K CB 2.053 34.523 32.500 -0.049 0.000 1.109 206 K HN 0.320 nan 8.250 nan 0.000 0.429 207 V N 2.605 122.470 119.914 -0.082 0.000 2.487 207 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 207 V C -0.945 175.086 176.094 -0.105 0.000 1.028 207 V CA -0.922 61.324 62.300 -0.090 0.000 0.860 207 V CB 1.837 33.594 31.823 -0.111 0.000 0.991 207 V HN 0.708 nan 8.190 nan 0.000 0.427 208 D N 3.785 124.134 120.400 -0.085 0.000 2.256 208 D HA 0.517 5.157 4.640 -0.000 0.000 0.240 208 D C -0.407 175.849 176.300 -0.074 0.000 1.062 208 D CA -0.458 53.489 54.000 -0.089 0.000 0.832 208 D CB 2.483 43.246 40.800 -0.061 0.000 1.135 208 D HN 0.428 nan 8.370 nan 0.000 0.484 209 K N 1.522 121.869 120.400 -0.088 0.000 2.471 209 K HA 0.255 4.575 4.320 -0.000 0.000 0.252 209 K C -0.792 175.807 176.600 -0.001 0.000 0.938 209 K CA -0.817 55.443 56.287 -0.044 0.000 0.796 209 K CB 1.720 34.189 32.500 -0.051 0.000 1.161 209 K HN 0.088 nan 8.250 nan 0.000 0.425 210 K N 3.277 123.701 120.400 0.039 0.000 2.297 210 K HA 0.287 4.607 4.320 -0.000 0.000 0.286 210 K C -0.971 175.705 176.600 0.126 0.000 1.053 210 K CA -0.618 55.723 56.287 0.090 0.000 0.940 210 K CB 1.019 33.562 32.500 0.073 0.000 1.019 210 K HN 0.417 nan 8.250 nan 0.000 0.475 211 V N 4.409 124.445 119.914 0.204 0.000 2.357 211 V HA 0.378 4.498 4.120 -0.000 0.000 0.284 211 V C -0.985 175.227 176.094 0.196 0.000 1.018 211 V CA -0.324 62.100 62.300 0.207 0.000 0.841 211 V CB 1.155 33.136 31.823 0.263 0.000 0.991 211 V HN 0.902 nan 8.190 nan 0.000 0.437 212 E N 6.399 126.682 120.200 0.138 0.000 2.235 212 E HA 0.522 4.872 4.350 -0.000 0.000 0.265 212 E C -2.664 173.990 176.600 0.091 0.000 0.940 212 E CA -2.190 54.280 56.400 0.116 0.000 0.819 212 E CB 1.819 31.571 29.700 0.087 0.000 1.206 212 E HN 0.574 nan 8.360 nan 0.000 0.409 213 P HA 0.054 nan 4.420 nan 0.000 0.268 213 P C -0.824 176.503 177.300 0.045 0.000 1.205 213 P CA -0.212 62.920 63.100 0.054 0.000 0.771 213 P CB 0.441 32.170 31.700 0.049 0.000 0.858 214 K N 1.785 122.206 120.400 0.035 0.000 2.379 214 K HA 0.399 4.719 4.320 -0.000 0.000 0.284 214 K C 0.072 176.686 176.600 0.023 0.000 1.044 214 K CA 0.628 56.932 56.287 0.028 0.000 0.974 214 K CB 0.078 32.590 32.500 0.020 0.000 0.962 214 K HN 0.387 nan 8.250 nan 0.000 0.474 215 S N 0.000 115.713 115.700 0.022 0.000 2.498 215 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 215 S CA 0.000 58.211 58.200 0.019 0.000 1.107 215 S CB 0.000 63.212 63.200 0.021 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517