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 1xf2_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVKLLESGPE LVKPGASVKM ScKASGYTFT SYVMHWVKQK PGQGLEWIGY DATA SEQUENCE IPYNDGTKYN EKFKGKATLT SDKSSSTAYM ELTSEDSAVY YcVRGGYRPM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPXXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 0.000 175.950 176.000 -0.083 0.000 1.003 1 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 1 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 2 V N 2.574 122.372 119.914 -0.194 0.000 2.479 2 V HA 0.404 4.524 4.120 0.000 0.000 0.281 2 V C 0.048 176.040 176.094 -0.170 0.000 1.031 2 V CA 0.290 62.429 62.300 -0.268 0.000 1.038 2 V CB 0.558 31.854 31.823 -0.878 0.000 0.981 2 V HN 0.718 nan 8.190 nan 0.000 0.478 3 K N 5.562 125.928 120.400 -0.057 0.000 2.371 3 K HA 0.708 5.028 4.320 0.000 0.000 0.251 3 K C -1.372 175.236 176.600 0.014 0.000 0.934 3 K CA -0.789 55.487 56.287 -0.019 0.000 0.798 3 K CB 2.561 35.050 32.500 -0.018 0.000 1.204 3 K HN 0.455 nan 8.250 nan 0.000 0.427 4 L N 3.936 125.173 121.223 0.024 0.000 2.377 4 L HA 0.365 4.705 4.340 0.000 0.000 0.270 4 L C -1.202 175.678 176.870 0.017 0.000 0.991 4 L CA -0.951 53.903 54.840 0.022 0.000 0.851 4 L CB 1.024 43.097 42.059 0.023 0.000 1.218 4 L HN 0.292 nan 8.230 nan 0.000 0.420 5 L N 3.836 125.057 121.223 -0.003 0.000 2.257 5 L HA 0.359 4.699 4.340 0.000 0.000 0.290 5 L C 0.259 177.134 176.870 0.008 0.000 1.044 5 L CA 0.246 55.088 54.840 0.002 0.000 0.810 5 L CB 1.034 43.085 42.059 -0.013 0.000 1.193 5 L HN 0.496 nan 8.230 nan 0.000 0.425 6 E N 1.085 121.304 120.200 0.033 0.000 2.214 6 E HA 0.458 4.808 4.350 0.000 0.000 0.274 6 E C -0.298 176.338 176.600 0.059 0.000 0.977 6 E CA -0.611 55.823 56.400 0.057 0.000 0.827 6 E CB 1.435 31.183 29.700 0.080 0.000 1.130 6 E HN 0.630 nan 8.360 nan 0.000 0.394 7 S N 0.703 116.450 115.700 0.078 0.000 2.589 7 S HA 0.312 4.782 4.470 0.000 0.000 0.265 7 S C 0.634 175.271 174.600 0.061 0.000 1.342 7 S CA -0.685 57.556 58.200 0.068 0.000 1.005 7 S CB 1.016 64.267 63.200 0.084 0.000 0.909 7 S HN 0.593 nan 8.310 nan 0.000 0.555 8 G N 0.492 109.318 108.800 0.044 0.000 2.621 8 G HA2 0.508 4.468 3.960 0.000 0.000 0.271 8 G HA3 0.508 4.468 3.960 0.000 0.000 0.271 8 G C -2.592 172.329 174.900 0.034 0.000 1.236 8 G CA -1.667 43.452 45.100 0.031 0.000 0.958 8 G HN 0.643 nan 8.290 nan 0.000 0.512 9 P HA 0.097 nan 4.420 nan 0.000 0.265 9 P C -0.694 176.621 177.300 0.025 0.000 1.187 9 P CA 0.504 63.617 63.100 0.022 0.000 0.766 9 P CB 0.765 32.465 31.700 0.000 0.000 0.820 10 E N 1.702 121.925 120.200 0.039 0.000 2.234 10 E HA 0.374 4.724 4.350 0.000 0.000 0.266 10 E C -0.876 175.754 176.600 0.049 0.000 0.877 10 E CA -0.980 55.445 56.400 0.042 0.000 0.758 10 E CB 2.366 32.096 29.700 0.049 0.000 1.170 10 E HN 0.264 nan 8.360 nan 0.000 0.415 11 L N 3.705 124.958 121.223 0.050 0.000 2.305 11 L HA 0.440 4.780 4.340 0.000 0.000 0.284 11 L C -0.999 175.924 176.870 0.088 0.000 1.013 11 L CA -0.736 54.152 54.840 0.079 0.000 0.819 11 L CB 1.328 43.437 42.059 0.084 0.000 1.227 11 L HN 0.342 nan 8.230 nan 0.000 0.417 12 V N 1.714 121.687 119.914 0.099 0.000 2.925 12 V HA 0.627 4.747 4.120 0.000 0.000 0.311 12 V C -0.202 175.943 176.094 0.086 0.000 1.104 12 V CA -1.168 61.178 62.300 0.078 0.000 0.954 12 V CB 1.584 33.438 31.823 0.053 0.000 1.022 12 V HN 0.692 nan 8.190 nan 0.000 0.427 13 K N 2.353 122.793 120.400 0.066 0.000 2.258 13 K HA 0.435 4.755 4.320 0.000 0.000 0.264 13 K C -2.555 174.072 176.600 0.045 0.000 1.007 13 K CA -1.454 54.867 56.287 0.056 0.000 0.941 13 K CB 0.462 32.986 32.500 0.039 0.000 0.966 13 K HN 0.531 nan 8.250 nan 0.000 0.480 14 P HA -0.053 nan 4.420 nan 0.000 0.264 14 P C 0.524 177.835 177.300 0.019 0.000 1.193 14 P CA 0.763 63.881 63.100 0.030 0.000 0.763 14 P CB 0.574 32.288 31.700 0.023 0.000 0.810 15 G N 1.370 110.179 108.800 0.014 0.000 2.234 15 G HA2 -0.172 3.789 3.960 0.000 0.000 0.235 15 G HA3 -0.172 3.789 3.960 0.000 0.000 0.235 15 G C 0.496 175.397 174.900 0.002 0.000 0.997 15 G CA 0.123 45.226 45.100 0.005 0.000 0.623 15 G HN 0.852 nan 8.290 nan 0.000 0.514 16 A N -0.060 122.764 122.820 0.007 0.000 2.267 16 A HA 0.838 5.158 4.320 0.000 0.000 0.271 16 A C 0.698 178.279 177.584 -0.005 0.000 1.131 16 A CA 0.994 53.032 52.037 0.002 0.000 0.818 16 A CB 0.615 19.621 19.000 0.010 0.000 1.118 16 A HN 1.097 nan 8.150 nan 0.000 0.501 17 S N -1.978 113.714 115.700 -0.014 0.000 2.607 17 S HA 0.639 5.109 4.470 0.000 0.000 0.303 17 S C -0.965 173.618 174.600 -0.028 0.000 1.086 17 S CA -0.502 57.681 58.200 -0.028 0.000 0.995 17 S CB 1.674 64.851 63.200 -0.038 0.000 1.084 17 S HN 1.026 nan 8.310 nan 0.000 0.507 18 V N 1.770 121.655 119.914 -0.047 0.000 2.841 18 V HA 0.682 4.802 4.120 0.000 0.000 0.310 18 V C -1.306 174.741 176.094 -0.077 0.000 1.090 18 V CA -0.661 61.610 62.300 -0.048 0.000 0.930 18 V CB 1.985 33.784 31.823 -0.039 0.000 1.014 18 V HN 0.848 nan 8.190 nan 0.000 0.425 19 K N 6.979 127.349 120.400 -0.050 0.000 2.426 19 K HA 0.757 5.077 4.320 0.000 0.000 0.254 19 K C -0.812 175.800 176.600 0.021 0.000 0.936 19 K CA -0.709 55.553 56.287 -0.043 0.000 0.801 19 K CB 1.656 34.132 32.500 -0.039 0.000 1.139 19 K HN 0.841 nan 8.250 nan 0.000 0.424 20 M N 0.934 120.550 119.600 0.027 0.000 2.662 20 M HA 0.559 5.039 4.480 0.000 0.000 0.310 20 M C -0.855 175.576 176.300 0.218 0.000 1.204 20 M CA -0.684 54.681 55.300 0.107 0.000 0.891 20 M CB 2.042 34.694 32.600 0.087 0.000 1.732 20 M HN 0.530 nan 8.290 nan 0.000 0.467 21 S N 0.826 116.651 115.700 0.209 0.000 2.600 21 S HA 0.800 5.270 4.470 0.000 0.000 0.300 21 S C -0.989 173.669 174.600 0.097 0.000 1.087 21 S CA -0.734 57.497 58.200 0.052 0.000 0.965 21 S CB 1.937 65.111 63.200 -0.043 0.000 1.089 21 S HN 1.069 nan 8.310 nan 0.000 0.496 22 c N 2.492 121.077 118.600 -0.025 0.000 2.919 22 c HA 0.595 5.165 4.570 0.000 0.000 0.337 22 c C -0.715 173.316 174.090 -0.098 0.000 1.039 22 c CA -0.516 55.796 56.329 -0.028 0.000 1.373 22 c CB -0.420 42.036 42.510 -0.090 0.000 1.843 22 c HN 1.082 nan 8.230 nan 0.000 0.493 23 K N 4.280 124.616 120.400 -0.107 0.000 2.248 23 K HA 0.733 5.053 4.320 0.000 0.000 0.281 23 K C 0.020 176.554 176.600 -0.111 0.000 1.054 23 K CA -0.014 56.180 56.287 -0.155 0.000 0.903 23 K CB 1.173 33.590 32.500 -0.138 0.000 1.077 23 K HN 0.843 nan 8.250 nan 0.000 0.474 24 A N 2.838 125.566 122.820 -0.153 0.000 2.312 24 A HA 0.644 4.964 4.320 0.000 0.000 0.328 24 A C -0.835 176.630 177.584 -0.198 0.000 1.158 24 A CA -0.556 51.438 52.037 -0.072 0.000 0.821 24 A CB 1.004 20.072 19.000 0.114 0.000 1.170 24 A HN 0.827 nan 8.150 nan 0.000 0.490 25 S N -0.478 115.138 115.700 -0.141 0.000 2.638 25 S HA 0.762 5.232 4.470 0.000 0.000 0.274 25 S C 0.434 174.975 174.600 -0.098 0.000 1.157 25 S CA -0.040 58.058 58.200 -0.170 0.000 0.826 25 S CB 1.143 64.278 63.200 -0.109 0.000 1.139 25 S HN 2.574 nan 8.310 nan 0.000 0.474 26 G N -0.226 108.522 108.800 -0.087 0.000 2.157 26 G HA2 -0.134 3.826 3.960 0.000 0.000 0.248 26 G HA3 -0.134 3.826 3.960 0.000 0.000 0.248 26 G C -0.296 174.653 174.900 0.082 0.000 0.979 26 G CA 0.943 46.036 45.100 -0.011 0.000 0.650 26 G HN 1.999 nan 8.290 nan 0.000 0.529 27 Y N -2.521 117.751 120.300 -0.046 0.000 2.705 27 Y HA 0.722 5.272 4.550 0.000 0.000 0.332 27 Y C -0.031 175.932 175.900 0.106 0.000 1.221 27 Y CA -0.871 57.233 58.100 0.007 0.000 1.059 27 Y CB 0.304 38.709 38.460 -0.092 0.000 1.298 27 Y HN 0.120 nan 8.280 nan 0.000 0.459 28 T N 3.570 118.298 114.554 0.290 0.000 2.775 28 T HA 0.073 4.423 4.350 0.000 0.000 0.287 28 T C 0.573 175.428 174.700 0.259 0.000 0.909 28 T CA -0.074 62.142 62.100 0.194 0.000 1.081 28 T CB -0.334 68.653 68.868 0.198 0.000 0.891 28 T HN 0.618 nan 8.240 nan 0.000 0.544 29 F N 4.107 123.952 119.950 -0.175 0.000 2.085 29 F HA -0.250 4.277 4.527 0.000 0.000 0.299 29 F C 2.549 178.447 175.800 0.164 0.000 1.096 29 F CA 2.343 60.265 58.000 -0.130 0.000 1.227 29 F CB -0.738 38.170 39.000 -0.153 0.000 0.983 29 F HN 0.596 nan 8.300 nan 0.000 0.482 30 T N -3.480 111.140 114.554 0.109 0.000 3.118 30 T HA -0.005 4.345 4.350 0.000 0.000 0.260 30 T C 1.849 176.577 174.700 0.048 0.000 1.139 30 T CA 0.971 63.098 62.100 0.045 0.000 1.085 30 T CB -0.434 68.554 68.868 0.201 0.000 0.934 30 T HN 0.209 nan 8.240 nan 0.000 0.518 31 S N 0.106 115.834 115.700 0.048 0.000 2.528 31 S HA 0.275 4.745 4.470 0.000 0.000 0.219 31 S C -0.508 173.807 174.600 -0.475 0.000 0.985 31 S CA -0.252 57.824 58.200 -0.207 0.000 0.914 31 S CB -0.154 62.893 63.200 -0.255 0.000 0.776 31 S HN 0.676 nan 8.310 nan 0.000 0.526 32 Y N 0.472 120.744 120.300 -0.047 0.000 2.477 32 Y HA 0.498 5.048 4.550 0.000 0.000 0.347 32 Y C 0.025 175.796 175.900 -0.214 0.000 0.981 32 Y CA -1.628 56.387 58.100 -0.141 0.000 1.033 32 Y CB 1.046 39.397 38.460 -0.181 0.000 1.245 32 Y HN -0.109 nan 8.280 nan 0.000 0.455 33 V N 0.766 120.582 119.914 -0.164 0.000 2.924 33 V HA 0.400 4.520 4.120 0.000 0.000 0.305 33 V C -0.174 175.732 176.094 -0.313 0.000 1.073 33 V CA -0.666 61.459 62.300 -0.290 0.000 1.098 33 V CB 1.183 32.652 31.823 -0.590 0.000 1.000 33 V HN 0.817 nan 8.190 nan 0.000 0.484 34 M N 4.558 124.027 119.600 -0.218 0.000 2.066 34 M HA 0.491 4.971 4.480 0.000 0.000 0.340 34 M C -0.407 175.801 176.300 -0.153 0.000 1.053 34 M CA -0.124 55.052 55.300 -0.207 0.000 0.983 34 M CB 0.231 32.781 32.600 -0.083 0.000 1.520 34 M HN 0.871 nan 8.290 nan 0.000 0.428 35 H N 2.722 121.761 119.070 -0.051 0.000 2.607 35 H HA 0.299 4.855 4.556 0.000 0.000 0.367 35 H C -1.248 173.934 175.328 -0.243 0.000 1.181 35 H CA 0.363 56.449 56.048 0.062 0.000 1.402 35 H CB 0.553 30.388 29.762 0.122 0.000 1.474 35 H HN 0.694 nan 8.280 nan 0.000 0.596 36 W N 0.254 121.581 121.300 0.044 0.000 2.785 36 W HA 0.482 5.142 4.660 0.000 0.000 0.333 36 W C -0.963 175.521 176.519 -0.058 0.000 1.062 36 W CA -0.487 56.846 57.345 -0.021 0.000 1.233 36 W CB 1.433 30.847 29.460 -0.077 0.000 1.413 36 W HN 0.144 nan 8.180 nan 0.000 0.489 37 V N 2.734 122.823 119.914 0.292 0.000 2.709 37 V HA 0.436 4.556 4.120 0.000 0.000 0.308 37 V C -0.459 175.850 176.094 0.358 0.000 1.062 37 V CA -1.570 60.897 62.300 0.279 0.000 0.901 37 V CB 1.858 33.843 31.823 0.271 0.000 1.003 37 V HN 0.439 nan 8.190 nan 0.000 0.425 38 K N 3.455 123.987 120.400 0.221 0.000 2.138 38 K HA 0.670 4.990 4.320 0.000 0.000 0.263 38 K C -0.783 175.882 176.600 0.109 0.000 0.965 38 K CA -0.536 55.776 56.287 0.042 0.000 0.868 38 K CB 1.562 34.088 32.500 0.044 0.000 1.083 38 K HN 0.769 nan 8.250 nan 0.000 0.443 39 Q N 3.958 123.758 119.800 0.000 0.000 2.337 39 Q HA 0.216 4.556 4.340 0.000 0.000 0.260 39 Q C -1.394 174.593 176.000 -0.022 0.000 0.982 39 Q CA -0.677 55.176 55.803 0.082 0.000 0.734 39 Q CB 1.341 30.234 28.738 0.258 0.000 1.272 39 Q HN 0.497 nan 8.270 nan 0.000 0.461 40 K N 3.741 124.147 120.400 0.009 0.000 2.295 40 K HA 0.255 4.575 4.320 0.000 0.000 0.270 40 K C -2.368 174.250 176.600 0.030 0.000 1.011 40 K CA -1.606 54.688 56.287 0.012 0.000 0.953 40 K CB 0.485 33.012 32.500 0.044 0.000 0.956 40 K HN 0.429 nan 8.250 nan 0.000 0.477 41 P HA -0.048 nan 4.420 nan 0.000 0.263 41 P C 0.239 177.567 177.300 0.047 0.000 1.195 41 P CA 0.735 63.859 63.100 0.041 0.000 0.762 41 P CB 0.408 32.138 31.700 0.051 0.000 0.799 42 G N 1.875 110.701 108.800 0.043 0.000 2.160 42 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 42 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 42 G C -0.040 174.884 174.900 0.040 0.000 1.008 42 G CA -0.087 45.037 45.100 0.040 0.000 0.724 42 G HN 0.580 nan 8.290 nan 0.000 0.514 43 Q N -1.440 118.387 119.800 0.045 0.000 2.683 43 Q HA 0.645 4.985 4.340 0.000 0.000 0.302 43 Q C 0.869 176.903 176.000 0.056 0.000 1.042 43 Q CA -0.682 55.150 55.803 0.049 0.000 0.773 43 Q CB 1.298 30.069 28.738 0.055 0.000 1.508 43 Q HN 0.411 nan 8.270 nan 0.000 0.459 44 G N 0.007 108.845 108.800 0.062 0.000 2.489 44 G HA2 0.508 4.468 3.960 0.000 0.000 0.271 44 G HA3 0.508 4.468 3.960 0.000 0.000 0.271 44 G C -0.769 174.193 174.900 0.104 0.000 1.427 44 G CA -0.510 44.632 45.100 0.069 0.000 1.057 44 G HN 0.333 nan 8.290 nan 0.000 0.532 45 L N -0.502 120.794 121.223 0.123 0.000 2.346 45 L HA 0.551 4.891 4.340 0.000 0.000 0.276 45 L C -0.215 176.781 176.870 0.211 0.000 1.006 45 L CA -0.458 54.493 54.840 0.184 0.000 0.817 45 L CB 2.162 44.340 42.059 0.198 0.000 1.272 45 L HN 0.552 nan 8.230 nan 0.000 0.421 46 E N 1.783 122.132 120.200 0.248 0.000 2.246 46 E HA 0.185 4.535 4.350 0.000 0.000 0.266 46 E C -1.790 174.986 176.600 0.293 0.000 0.880 46 E CA -0.751 55.816 56.400 0.279 0.000 0.762 46 E CB 1.681 31.557 29.700 0.293 0.000 1.180 46 E HN 0.488 nan 8.360 nan 0.000 0.416 47 W N 6.555 127.931 121.300 0.126 0.000 2.287 47 W HA 0.292 4.952 4.660 0.000 0.000 0.313 47 W C -0.218 176.326 176.519 0.042 0.000 1.267 47 W CA -0.149 57.241 57.345 0.075 0.000 1.201 47 W CB 0.539 30.030 29.460 0.053 0.000 1.196 47 W HN 0.665 nan 8.180 nan 0.000 0.536 48 I N 4.392 124.530 120.570 -0.721 0.000 2.729 48 I HA 0.383 4.553 4.170 0.000 0.000 0.256 48 I C 1.403 176.855 176.117 -1.108 0.000 1.115 48 I CA 0.921 61.676 61.300 -0.908 0.000 1.446 48 I CB -0.295 37.233 38.000 -0.787 0.000 1.176 48 I HN 0.594 nan 8.210 nan 0.000 0.446 49 G N -0.489 107.405 108.800 -1.509 0.000 2.324 49 G HA2 0.313 4.273 3.960 0.000 0.000 0.293 49 G HA3 0.313 4.273 3.960 0.000 0.000 0.293 49 G C -2.071 172.629 174.900 -0.334 0.000 1.297 49 G CA -0.453 43.867 45.100 -1.301 0.000 0.853 49 G HN 0.073 nan 8.290 nan 0.000 0.535 50 Y N -1.249 119.000 120.300 -0.084 0.000 2.581 50 Y HA 0.883 5.433 4.550 0.000 0.000 0.345 50 Y C -0.289 175.572 175.900 -0.065 0.000 1.036 50 Y CA -1.412 56.726 58.100 0.064 0.000 1.042 50 Y CB 1.279 39.824 38.460 0.142 0.000 1.289 50 Y HN 0.861 nan 8.280 nan 0.000 0.471 51 I N 1.079 121.821 120.570 0.288 0.000 4.317 51 I HA 0.650 4.820 4.170 0.000 0.000 0.222 51 I C -2.241 174.008 176.117 0.220 0.000 1.154 51 I CA -2.371 59.052 61.300 0.206 0.000 1.457 51 I CB 2.685 40.777 38.000 0.152 0.000 1.384 51 I HN 0.595 nan 8.210 nan 0.000 0.453 52 P HA 0.114 nan 4.420 nan 0.000 0.491 52 P C 0.424 177.743 177.300 0.032 0.000 1.114 52 P CA -0.056 62.995 63.100 -0.080 0.000 2.071 52 P CB 0.460 31.835 31.700 -0.541 0.000 1.292 53 Y N 3.126 123.385 120.300 -0.067 0.000 2.102 53 Y HA -0.228 4.322 4.550 0.000 0.000 0.280 53 Y C 0.985 176.891 175.900 0.009 0.000 1.178 53 Y CA 2.568 60.654 58.100 -0.023 0.000 1.146 53 Y CB -0.267 38.170 38.460 -0.039 0.000 0.968 53 Y HN -0.015 nan 8.280 nan 0.000 0.504 54 N N -2.456 116.305 118.700 0.103 0.000 2.240 54 N HA 0.060 4.800 4.740 0.000 0.000 0.240 54 N C -0.582 174.964 175.510 0.060 0.000 1.277 54 N CA 0.599 53.676 53.050 0.046 0.000 0.873 54 N CB -0.283 38.288 38.487 0.141 0.000 1.222 54 N HN 0.188 nan 8.380 nan 0.000 0.507 55 D N -0.494 119.947 120.400 0.069 0.000 2.955 55 D HA -0.140 4.500 4.640 0.000 0.000 0.226 55 D C 0.260 176.609 176.300 0.081 0.000 1.178 55 D CA 1.535 55.581 54.000 0.077 0.000 0.808 55 D CB -1.285 39.554 40.800 0.065 0.000 1.099 55 D HN 0.612 nan 8.370 nan 0.000 0.421 56 G N 0.053 108.910 108.800 0.095 0.000 2.444 56 G HA2 0.511 4.471 3.960 0.000 0.000 0.268 56 G HA3 0.511 4.471 3.960 0.000 0.000 0.268 56 G C 0.360 175.297 174.900 0.062 0.000 1.203 56 G CA 0.291 45.445 45.100 0.090 0.000 0.835 56 G HN 0.162 nan 8.290 nan 0.000 0.543 57 T N -1.414 113.132 114.554 -0.013 0.000 2.907 57 T HA 0.710 5.060 4.350 0.000 0.000 0.292 57 T C -0.763 173.736 174.700 -0.336 0.000 1.043 57 T CA -1.053 60.913 62.100 -0.224 0.000 1.003 57 T CB 2.560 71.282 68.868 -0.243 0.000 1.084 57 T HN 0.447 nan 8.240 nan 0.000 0.483 58 K N 1.021 120.984 120.400 -0.728 0.000 2.443 58 K HA 0.631 4.951 4.320 0.000 0.000 0.252 58 K C -2.111 174.178 176.600 -0.518 0.000 0.933 58 K CA -0.742 55.253 56.287 -0.487 0.000 0.792 58 K CB 1.246 33.421 32.500 -0.541 0.000 1.185 58 K HN 0.718 nan 8.250 nan 0.000 0.425 59 Y N 1.539 121.782 120.300 -0.094 0.000 2.468 59 Y HA 0.368 4.918 4.550 0.000 0.000 0.342 59 Y C 0.493 176.407 175.900 0.024 0.000 1.021 59 Y CA -1.047 56.960 58.100 -0.155 0.000 1.079 59 Y CB 1.527 39.940 38.460 -0.079 0.000 1.226 59 Y HN 0.560 nan 8.280 nan 0.000 0.460 60 N N 2.424 121.169 118.700 0.074 0.000 2.359 60 N HA -0.123 4.618 4.740 0.000 0.000 0.261 60 N C 1.068 176.755 175.510 0.294 0.000 1.267 60 N CA 0.642 53.897 53.050 0.341 0.000 0.864 60 N CB 0.678 39.388 38.487 0.372 0.000 1.063 60 N HN 0.942 nan 8.380 nan 0.000 0.474 61 E N 2.446 122.785 120.200 0.231 0.000 2.130 61 E HA -0.249 4.101 4.350 0.000 0.000 0.196 61 E C 0.927 177.565 176.600 0.063 0.000 0.998 61 E CA 1.321 57.798 56.400 0.128 0.000 0.806 61 E CB 0.287 30.047 29.700 0.101 0.000 0.738 61 E HN 0.492 nan 8.360 nan 0.000 0.459 62 K N -0.741 119.696 120.400 0.061 0.000 2.280 62 K HA -0.109 4.211 4.320 0.000 0.000 0.202 62 K C 1.468 177.878 176.600 -0.318 0.000 1.047 62 K CA 1.192 57.400 56.287 -0.132 0.000 0.942 62 K CB -0.311 32.074 32.500 -0.192 0.000 0.739 62 K HN 0.322 nan 8.250 nan 0.000 0.457 63 F N 0.215 120.168 119.950 0.006 0.000 2.704 63 F HA 0.326 4.853 4.527 0.000 0.000 0.304 63 F C 0.737 176.446 175.800 -0.152 0.000 1.094 63 F CA -0.576 57.405 58.000 -0.033 0.000 1.275 63 F CB 0.345 39.351 39.000 0.009 0.000 1.073 63 F HN -0.151 nan 8.300 nan 0.000 0.586 64 K N 0.785 121.151 120.400 -0.056 0.000 2.378 64 K HA 0.425 4.745 4.320 0.000 0.000 0.288 64 K C 0.910 177.377 176.600 -0.221 0.000 1.057 64 K CA 0.898 57.004 56.287 -0.303 0.000 0.971 64 K CB 0.071 32.457 32.500 -0.191 0.000 0.975 64 K HN 0.319 nan 8.250 nan 0.000 0.475 65 G N 3.513 112.153 108.800 -0.267 0.000 2.218 65 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 65 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 65 G C 0.784 175.609 174.900 -0.125 0.000 0.994 65 G CA 0.407 45.406 45.100 -0.167 0.000 0.637 65 G HN 0.594 nan 8.290 nan 0.000 0.505 66 K N 0.485 120.820 120.400 -0.108 0.000 2.362 66 K HA 0.745 5.065 4.320 0.000 0.000 0.203 66 K C 1.136 177.726 176.600 -0.018 0.000 1.198 66 K CA 1.448 57.709 56.287 -0.043 0.000 0.908 66 K CB 0.273 32.763 32.500 -0.016 0.000 1.236 66 K HN 0.938 nan 8.250 nan 0.000 0.487 67 A N 0.492 123.318 122.820 0.011 0.000 2.305 67 A HA 0.610 4.930 4.320 0.000 0.000 0.322 67 A C -1.007 176.560 177.584 -0.029 0.000 1.187 67 A CA -0.466 51.567 52.037 -0.007 0.000 0.825 67 A CB 1.189 20.215 19.000 0.044 0.000 1.164 67 A HN 0.211 nan 8.150 nan 0.000 0.498 68 T N 3.411 117.941 114.554 -0.039 0.000 2.833 68 T HA 0.471 4.822 4.350 0.000 0.000 0.297 68 T C -0.484 174.212 174.700 -0.007 0.000 1.015 68 T CA -0.118 61.993 62.100 0.019 0.000 0.963 68 T CB 0.260 69.106 68.868 -0.037 0.000 0.955 68 T HN 0.466 nan 8.240 nan 0.000 0.449 69 L N 4.418 125.691 121.223 0.084 0.000 2.275 69 L HA 0.648 4.988 4.340 0.000 0.000 0.288 69 L C 0.896 177.807 176.870 0.069 0.000 1.046 69 L CA -0.614 54.207 54.840 -0.033 0.000 0.805 69 L CB 1.028 43.024 42.059 -0.106 0.000 1.193 69 L HN 0.716 nan 8.230 nan 0.000 0.426 70 T N -0.751 113.876 114.554 0.123 0.000 2.831 70 T HA 0.680 5.030 4.350 0.000 0.000 0.287 70 T C -0.576 174.314 174.700 0.316 0.000 1.070 70 T CA -0.910 61.301 62.100 0.184 0.000 1.010 70 T CB 2.111 71.059 68.868 0.133 0.000 1.264 70 T HN 0.411 nan 8.240 nan 0.000 0.532 71 S N -0.093 115.798 115.700 0.318 0.000 2.562 71 S HA 0.483 4.953 4.470 0.000 0.000 0.274 71 S C -2.490 172.313 174.600 0.338 0.000 1.160 71 S CA -0.640 57.786 58.200 0.377 0.000 0.933 71 S CB 1.523 64.903 63.200 0.298 0.000 1.100 71 S HN 0.949 nan 8.310 nan 0.000 0.468 72 D N 3.150 123.764 120.400 0.356 0.000 2.462 72 D HA 0.429 5.069 4.640 0.000 0.000 0.245 72 D C 0.774 177.168 176.300 0.156 0.000 1.122 72 D CA -0.477 53.661 54.000 0.230 0.000 0.864 72 D CB 1.265 42.206 40.800 0.235 0.000 1.098 72 D HN 0.519 nan 8.370 nan 0.000 0.541 73 K N 0.919 121.432 120.400 0.189 0.000 2.097 73 K HA -0.125 4.195 4.320 0.000 0.000 0.206 73 K C 1.821 178.430 176.600 0.015 0.000 1.049 73 K CA 1.578 57.978 56.287 0.188 0.000 0.933 73 K CB 0.091 32.685 32.500 0.157 0.000 0.717 73 K HN 0.474 nan 8.250 nan 0.000 0.442 74 S N 0.166 115.867 115.700 0.002 0.000 2.453 74 S HA -0.086 4.384 4.470 0.000 0.000 0.231 74 S C 1.825 176.378 174.600 -0.078 0.000 1.005 74 S CA 1.172 59.355 58.200 -0.028 0.000 0.949 74 S CB -0.037 63.159 63.200 -0.006 0.000 0.774 74 S HN 0.262 nan 8.310 nan 0.000 0.510 75 S N -0.104 115.530 115.700 -0.110 0.000 2.539 75 S HA 0.335 4.805 4.470 0.000 0.000 0.221 75 S C 0.514 174.915 174.600 -0.332 0.000 0.987 75 S CA 0.172 58.282 58.200 -0.151 0.000 0.929 75 S CB -0.353 62.811 63.200 -0.060 0.000 0.832 75 S HN 0.350 nan 8.310 nan 0.000 0.492 76 S N 1.072 116.426 115.700 -0.576 0.000 3.614 76 S HA -0.125 4.345 4.470 0.000 0.000 0.360 76 S C -0.084 173.774 174.600 -1.236 0.000 1.023 76 S CA 1.075 58.478 58.200 -1.329 0.000 1.114 76 S CB -2.183 60.513 63.200 -0.840 0.000 0.907 76 S HN 0.799 nan 8.310 nan 0.000 0.470 77 T N 1.503 115.619 114.554 -0.730 0.000 2.812 77 T HA 0.693 5.044 4.350 0.000 0.000 0.282 77 T C 0.080 174.709 174.700 -0.119 0.000 0.990 77 T CA 0.059 61.922 62.100 -0.395 0.000 0.960 77 T CB 1.814 70.448 68.868 -0.391 0.000 0.948 77 T HN 0.511 nan 8.240 nan 0.000 0.438 78 A N 3.242 126.078 122.820 0.026 0.000 2.306 78 A HA 0.817 5.137 4.320 0.000 0.000 0.314 78 A C -1.315 176.311 177.584 0.070 0.000 1.164 78 A CA -0.574 51.618 52.037 0.259 0.000 0.822 78 A CB 0.442 19.701 19.000 0.432 0.000 1.130 78 A HN 0.825 nan 8.150 nan 0.000 0.496 79 Y N 0.124 120.620 120.300 0.327 0.000 2.536 79 Y HA 0.668 5.218 4.550 0.000 0.000 0.347 79 Y C 0.022 175.776 175.900 -0.243 0.000 1.000 79 Y CA -0.681 57.490 58.100 0.118 0.000 1.051 79 Y CB 2.372 40.851 38.460 0.031 0.000 1.259 79 Y HN 0.714 nan 8.280 nan 0.000 0.468 80 M N 2.530 121.862 119.600 -0.448 0.000 2.326 80 M HA 0.426 4.906 4.480 0.000 0.000 0.306 80 M C -1.410 174.665 176.300 -0.375 0.000 1.054 80 M CA -0.328 54.529 55.300 -0.737 0.000 0.922 80 M CB 1.951 33.628 32.600 -1.538 0.000 1.632 80 M HN 0.862 nan 8.290 nan 0.000 0.436 81 E N 4.577 124.617 120.200 -0.266 0.000 2.263 81 E HA 0.842 5.192 4.350 0.000 0.000 0.264 81 E C -1.959 174.531 176.600 -0.183 0.000 0.923 81 E CA -0.697 55.593 56.400 -0.185 0.000 0.802 81 E CB 1.898 31.527 29.700 -0.119 0.000 1.228 81 E HN 0.807 nan 8.360 nan 0.000 0.417 82 L N 1.767 122.997 121.223 0.011 0.000 2.643 82 L HA 0.325 4.665 4.340 0.000 0.000 0.257 82 L C -0.669 176.223 176.870 0.037 0.000 0.922 82 L CA -0.620 54.239 54.840 0.031 0.000 0.909 82 L CB 2.239 44.320 42.059 0.036 0.000 1.424 82 L HN 0.837 nan 8.230 nan 0.000 0.422 83 T N -2.946 111.638 114.554 0.050 0.000 2.883 83 T HA 0.341 4.691 4.350 0.000 0.000 0.284 83 T C 1.049 175.793 174.700 0.073 0.000 1.041 83 T CA 0.071 62.200 62.100 0.049 0.000 1.007 83 T CB 1.683 70.572 68.868 0.035 0.000 1.220 83 T HN 0.620 nan 8.240 nan 0.000 0.552 84 S N -0.145 115.595 115.700 0.066 0.000 2.442 84 S HA -0.115 4.355 4.470 0.000 0.000 0.236 84 S C 1.436 176.090 174.600 0.090 0.000 1.007 84 S CA 0.729 58.977 58.200 0.081 0.000 0.965 84 S CB -0.701 62.536 63.200 0.063 0.000 0.773 84 S HN 0.703 nan 8.310 nan 0.000 0.504 85 E N 1.796 122.044 120.200 0.079 0.000 2.333 85 E HA -0.087 4.263 4.350 0.000 0.000 0.198 85 E C 0.899 177.581 176.600 0.137 0.000 1.007 85 E CA 0.870 57.323 56.400 0.089 0.000 0.845 85 E CB -0.390 29.349 29.700 0.063 0.000 0.766 85 E HN 0.691 nan 8.360 nan 0.000 0.507 86 D N 0.266 120.764 120.400 0.163 0.000 2.350 86 D HA 0.016 4.656 4.640 0.000 0.000 0.213 86 D C -0.025 176.450 176.300 0.292 0.000 1.031 86 D CA 0.137 54.296 54.000 0.264 0.000 0.861 86 D CB 0.192 41.123 40.800 0.220 0.000 0.926 86 D HN -0.130 nan 8.370 nan 0.000 0.520 87 S N 0.914 116.729 115.700 0.192 0.000 2.506 87 S HA 0.420 4.890 4.470 0.000 0.000 0.291 87 S C 0.305 174.966 174.600 0.102 0.000 1.230 87 S CA -0.215 58.084 58.200 0.165 0.000 1.107 87 S CB 0.625 63.911 63.200 0.143 0.000 0.942 87 S HN 0.359 nan 8.310 nan 0.000 0.502 88 A N 3.366 126.218 122.820 0.053 0.000 2.490 88 A HA 0.590 4.910 4.320 0.000 0.000 0.292 88 A C -1.232 176.215 177.584 -0.229 0.000 1.047 88 A CA -0.758 51.191 52.037 -0.146 0.000 0.632 88 A CB 0.546 19.342 19.000 -0.339 0.000 1.323 88 A HN 0.476 nan 8.150 nan 0.000 0.448 89 V N 0.748 120.480 119.914 -0.304 0.000 2.465 89 V HA 0.477 4.597 4.120 0.000 0.000 0.279 89 V C -1.159 174.610 176.094 -0.542 0.000 1.045 89 V CA 0.049 62.155 62.300 -0.325 0.000 0.938 89 V CB 0.694 32.325 31.823 -0.320 0.000 0.986 89 V HN 0.643 nan 8.190 nan 0.000 0.467 90 Y N 3.949 124.173 120.300 -0.126 0.000 2.328 90 Y HA 0.576 5.126 4.550 0.000 0.000 0.336 90 Y C -0.363 175.523 175.900 -0.024 0.000 0.960 90 Y CA -0.679 57.436 58.100 0.025 0.000 1.134 90 Y CB 1.240 39.783 38.460 0.139 0.000 1.166 90 Y HN 0.531 nan 8.280 nan 0.000 0.464 91 Y N 1.973 122.466 120.300 0.321 0.000 2.361 91 Y HA 0.473 5.023 4.550 0.000 0.000 0.332 91 Y C 0.556 176.420 175.900 -0.061 0.000 1.101 91 Y CA -1.295 56.914 58.100 0.181 0.000 1.137 91 Y CB 0.944 39.562 38.460 0.264 0.000 1.207 91 Y HN 0.693 nan 8.280 nan 0.000 0.463 92 c N 1.225 119.676 118.600 -0.248 0.000 2.405 92 c HA 0.928 5.498 4.570 0.000 0.000 0.365 92 c C -0.362 173.473 174.090 -0.425 0.000 1.233 92 c CA -0.997 54.831 56.329 -0.834 0.000 2.230 92 c CB 0.177 41.960 42.510 -1.212 0.000 2.443 92 c HN 0.603 nan 8.230 nan 0.000 0.556 93 V N 3.612 123.233 119.914 -0.489 0.000 2.610 93 V HA 0.441 4.561 4.120 0.000 0.000 0.298 93 V C -0.014 175.897 176.094 -0.306 0.000 1.067 93 V CA -0.442 61.573 62.300 -0.475 0.000 0.894 93 V CB 1.147 32.439 31.823 -0.884 0.000 1.015 93 V HN 1.014 nan 8.190 nan 0.000 0.432 94 R N 2.258 122.621 120.500 -0.229 0.000 2.489 94 R HA 0.465 4.805 4.340 0.000 0.000 0.287 94 R C 0.737 176.944 176.300 -0.154 0.000 1.053 94 R CA 0.472 56.446 56.100 -0.211 0.000 1.036 94 R CB 1.029 31.153 30.300 -0.293 0.000 0.966 94 R HN 0.971 nan 8.270 nan 0.000 0.432 95 G N 1.844 110.548 108.800 -0.159 0.000 2.535 95 G HA2 0.374 4.334 3.960 0.000 0.000 0.282 95 G HA3 0.374 4.334 3.960 0.000 0.000 0.282 95 G C -0.085 174.827 174.900 0.020 0.000 1.350 95 G CA -0.319 44.754 45.100 -0.044 0.000 1.039 95 G HN 0.719 nan 8.290 nan 0.000 0.509 96 G N -2.936 105.900 108.800 0.060 0.000 2.583 96 G HA2 0.455 4.415 3.960 0.000 0.000 0.280 96 G HA3 0.455 4.415 3.960 0.000 0.000 0.280 96 G C 0.993 175.976 174.900 0.140 0.000 1.376 96 G CA 0.522 45.704 45.100 0.137 0.000 1.043 96 G HN 1.075 nan 8.290 nan 0.000 0.538 97 Y N -1.570 118.761 120.300 0.050 0.000 2.403 97 Y HA 0.384 4.934 4.550 0.000 0.000 0.291 97 Y C 1.817 177.616 175.900 -0.167 0.000 1.143 97 Y CA 2.018 60.029 58.100 -0.149 0.000 1.257 97 Y CB -1.077 37.316 38.460 -0.111 0.000 0.984 97 Y HN 0.924 nan 8.280 nan 0.000 0.550 98 R N 0.341 120.775 120.500 -0.109 0.000 2.740 98 R HA 0.571 4.911 4.340 0.000 0.000 0.282 98 R C -3.145 173.073 176.300 -0.136 0.000 0.969 98 R CA -2.180 53.847 56.100 -0.121 0.000 0.918 98 R CB -0.220 30.029 30.300 -0.085 0.000 1.175 98 R HN 0.183 nan 8.270 nan 0.000 0.464 99 P HA 0.076 nan 4.420 nan 0.000 0.248 99 P C -1.167 176.061 177.300 -0.119 0.000 1.254 99 P CA 0.835 63.737 63.100 -0.330 0.000 1.252 99 P CB -0.432 31.031 31.700 -0.395 0.000 1.465 100 M N 1.499 121.073 119.600 -0.043 0.000 2.307 100 M HA 0.204 4.684 4.480 0.000 0.000 0.279 100 M C -0.237 176.040 176.300 -0.039 0.000 1.080 100 M CA -0.557 54.701 55.300 -0.071 0.000 0.964 100 M CB 2.452 34.938 32.600 -0.190 0.000 1.825 100 M HN -0.095 nan 8.290 nan 0.000 0.489 101 D N 0.324 120.621 120.400 -0.171 0.000 2.379 101 D HA 0.076 4.716 4.640 0.000 0.000 0.218 101 D C -0.460 175.587 176.300 -0.422 0.000 1.006 101 D CA 0.936 54.723 54.000 -0.356 0.000 0.893 101 D CB 0.150 40.551 40.800 -0.665 0.000 1.019 101 D HN 0.507 nan 8.370 nan 0.000 0.503 102 Y N -0.110 120.177 120.300 -0.022 0.000 2.363 102 Y HA 0.411 4.961 4.550 0.000 0.000 0.325 102 Y C -0.939 174.959 175.900 -0.004 0.000 0.984 102 Y CA -1.431 56.675 58.100 0.010 0.000 1.248 102 Y CB 0.681 39.072 38.460 -0.115 0.000 1.116 102 Y HN -0.196 nan 8.280 nan 0.000 0.470 103 W N 2.099 123.408 121.300 0.016 0.000 2.351 103 W HA 0.624 5.284 4.660 0.000 0.000 0.311 103 W C 0.828 177.375 176.519 0.048 0.000 1.168 103 W CA -0.874 56.459 57.345 -0.019 0.000 1.200 103 W CB 1.045 30.414 29.460 -0.151 0.000 1.221 103 W HN 0.689 nan 8.180 nan 0.000 0.519 104 G N 1.596 110.544 108.800 0.246 0.000 2.712 104 G HA2 -0.027 3.933 3.960 0.000 0.000 0.258 104 G HA3 -0.027 3.933 3.960 0.000 0.000 0.258 104 G C 0.622 175.733 174.900 0.351 0.000 1.241 104 G CA -0.311 44.923 45.100 0.222 0.000 0.923 104 G HN 0.503 nan 8.290 nan 0.000 0.548 105 Q N -0.276 119.668 119.800 0.239 0.000 2.311 105 Q HA 0.171 4.511 4.340 0.000 0.000 0.203 105 Q C 1.362 177.477 176.000 0.191 0.000 0.954 105 Q CA 1.043 56.983 55.803 0.229 0.000 0.885 105 Q CB 0.056 28.866 28.738 0.121 0.000 0.963 105 Q HN 1.178 nan 8.270 nan 0.000 0.471 106 G N 0.246 109.112 108.800 0.111 0.000 2.663 106 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 106 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 106 G C -0.788 174.087 174.900 -0.041 0.000 1.246 106 G CA -0.454 44.565 45.100 -0.136 0.000 0.795 106 G HN 0.033 nan 8.290 nan 0.000 0.627 107 T N 0.850 115.406 114.554 0.004 0.000 2.815 107 T HA 0.617 4.968 4.350 0.000 0.000 0.289 107 T C 0.297 175.053 174.700 0.093 0.000 1.000 107 T CA 0.346 62.494 62.100 0.080 0.000 0.958 107 T CB 1.472 70.436 68.868 0.160 0.000 0.944 107 T HN 1.262 nan 8.240 nan 0.000 0.442 108 S N 3.273 119.004 115.700 0.051 0.000 2.489 108 S HA 0.538 5.008 4.470 0.000 0.000 0.277 108 S C -0.249 174.413 174.600 0.103 0.000 1.230 108 S CA -0.539 57.690 58.200 0.048 0.000 1.053 108 S CB 0.163 63.366 63.200 0.004 0.000 0.955 108 S HN 0.468 nan 8.310 nan 0.000 0.488 109 V N 5.452 125.468 119.914 0.171 0.000 2.448 109 V HA 0.447 4.567 4.120 0.000 0.000 0.295 109 V C 0.056 176.242 176.094 0.153 0.000 1.025 109 V CA -0.655 61.753 62.300 0.181 0.000 0.859 109 V CB 1.855 33.844 31.823 0.278 0.000 0.988 109 V HN 0.939 nan 8.190 nan 0.000 0.431 110 T N 4.493 119.119 114.554 0.119 0.000 2.770 110 T HA 0.491 4.841 4.350 0.000 0.000 0.283 110 T C -0.289 174.507 174.700 0.160 0.000 0.988 110 T CA -0.334 61.849 62.100 0.138 0.000 0.957 110 T CB 1.422 70.346 68.868 0.093 0.000 0.930 110 T HN 0.340 nan 8.240 nan 0.000 0.443 111 V N 3.538 123.553 119.914 0.168 0.000 2.333 111 V HA 0.734 4.854 4.120 0.000 0.000 0.274 111 V C 0.151 176.343 176.094 0.164 0.000 1.028 111 V CA -0.344 62.044 62.300 0.147 0.000 0.851 111 V CB 0.991 32.884 31.823 0.118 0.000 1.000 111 V HN 0.926 nan 8.190 nan 0.000 0.456 112 S N 2.779 118.582 115.700 0.172 0.000 2.552 112 S HA 0.369 4.839 4.470 0.000 0.000 0.272 112 S C 0.631 175.281 174.600 0.083 0.000 1.150 112 S CA 0.130 58.414 58.200 0.140 0.000 0.849 112 S CB 2.142 65.506 63.200 0.273 0.000 1.113 112 S HN 0.908 nan 8.310 nan 0.000 0.458 113 S N 1.990 117.690 115.700 0.001 0.000 2.575 113 S HA 0.461 4.931 4.470 0.000 0.000 0.215 113 S C 0.830 175.388 174.600 -0.070 0.000 0.966 113 S CA 0.230 58.421 58.200 -0.015 0.000 0.911 113 S CB -0.211 62.975 63.200 -0.023 0.000 0.780 113 S HN 1.166 nan 8.310 nan 0.000 0.514 114 A N 1.945 124.646 122.820 -0.199 0.000 2.445 114 A HA 0.470 4.790 4.320 0.000 0.000 0.242 114 A C 0.309 177.807 177.584 -0.143 0.000 1.075 114 A CA -0.408 51.401 52.037 -0.379 0.000 0.777 114 A CB 0.256 18.631 19.000 -1.042 0.000 1.013 114 A HN 0.325 nan 8.150 nan 0.000 0.493 115 K N 1.173 121.534 120.400 -0.065 0.000 2.174 115 K HA 0.392 4.712 4.320 0.000 0.000 0.275 115 K C 0.300 177.046 176.600 0.244 0.000 1.015 115 K CA -0.371 55.970 56.287 0.091 0.000 0.933 115 K CB 1.274 33.805 32.500 0.051 0.000 1.025 115 K HN 0.821 nan 8.250 nan 0.000 0.463 116 T N 3.049 117.772 114.554 0.282 0.000 2.866 116 T HA 0.065 4.415 4.350 0.000 0.000 0.293 116 T C 0.028 174.882 174.700 0.257 0.000 1.005 116 T CA 0.694 62.974 62.100 0.300 0.000 1.162 116 T CB -0.045 68.924 68.868 0.169 0.000 0.968 116 T HN 0.647 nan 8.240 nan 0.000 0.530 117 T N 6.526 121.289 114.554 0.349 0.000 3.071 117 T HA 0.425 4.775 4.350 0.000 0.000 0.311 117 T C -2.632 172.284 174.700 0.360 0.000 1.042 117 T CA -1.078 61.190 62.100 0.281 0.000 1.028 117 T CB 2.165 71.174 68.868 0.235 0.000 1.068 117 T HN 0.308 nan 8.240 nan 0.000 0.451 118 P HA 0.321 nan 4.420 nan 0.000 0.274 118 P C -2.782 174.621 177.300 0.172 0.000 1.237 118 P CA -1.619 61.651 63.100 0.283 0.000 0.793 118 P CB -0.134 31.662 31.700 0.160 0.000 0.977 119 P HA 0.136 nan 4.420 nan 0.000 0.278 119 P C -0.413 176.862 177.300 -0.041 0.000 1.238 119 P CA -0.073 63.045 63.100 0.029 0.000 0.794 119 P CB 0.559 32.180 31.700 -0.130 0.000 0.955 120 S N 0.797 116.444 115.700 -0.088 0.000 2.554 120 S HA 0.398 4.868 4.470 0.000 0.000 0.278 120 S C -0.010 174.290 174.600 -0.500 0.000 1.242 120 S CA -0.545 57.462 58.200 -0.320 0.000 1.051 120 S CB 0.671 63.660 63.200 -0.351 0.000 0.986 120 S HN 0.227 nan 8.310 nan 0.000 0.502 121 V N 3.897 123.456 119.914 -0.593 0.000 2.444 121 V HA 0.443 4.563 4.120 0.000 0.000 0.294 121 V C -1.368 174.451 176.094 -0.458 0.000 1.022 121 V CA -0.660 61.387 62.300 -0.421 0.000 0.850 121 V CB 0.668 32.360 31.823 -0.219 0.000 0.992 121 V HN 0.860 nan 8.190 nan 0.000 0.426 122 Y N 5.774 126.095 120.300 0.035 0.000 2.409 122 Y HA 0.579 5.129 4.550 0.000 0.000 0.343 122 Y C -2.262 173.673 175.900 0.059 0.000 0.973 122 Y CA -2.764 55.363 58.100 0.045 0.000 1.064 122 Y CB 2.640 41.128 38.460 0.048 0.000 1.207 122 Y HN 0.424 nan 8.280 nan 0.000 0.452 123 P HA 0.263 nan 4.420 nan 0.000 0.282 123 P C -1.068 176.333 177.300 0.169 0.000 1.249 123 P CA -0.333 62.876 63.100 0.183 0.000 0.806 123 P CB 1.648 33.451 31.700 0.172 0.000 0.984 124 L N 1.805 123.121 121.223 0.155 0.000 2.366 124 L HA 0.614 4.954 4.340 0.000 0.000 0.266 124 L C 0.223 177.126 176.870 0.056 0.000 1.010 124 L CA -0.658 54.245 54.840 0.104 0.000 0.879 124 L CB 1.286 43.406 42.059 0.101 0.000 1.228 124 L HN 0.359 nan 8.230 nan 0.000 0.439 125 A N 4.035 126.896 122.820 0.069 0.000 2.337 125 A HA 0.923 5.243 4.320 0.000 0.000 0.329 125 A C -2.303 175.313 177.584 0.054 0.000 1.146 125 A CA -1.424 50.650 52.037 0.061 0.000 0.800 125 A CB 0.692 19.820 19.000 0.214 0.000 1.220 125 A HN 0.404 nan 8.150 nan 0.000 0.472 135 M N 1.623 121.223 119.600 -0.000 0.000 2.664 135 M HA 0.727 5.207 4.480 0.000 0.000 0.314 135 M C -0.687 175.600 176.300 -0.022 0.000 1.200 135 M CA -0.947 54.343 55.300 -0.016 0.000 0.916 135 M CB 1.646 34.228 32.600 -0.030 0.000 1.717 135 M HN 0.218 nan 8.290 nan 0.000 0.470 136 V N 1.101 120.983 119.914 -0.053 0.000 2.709 136 V HA 0.588 4.708 4.120 0.000 0.000 0.308 136 V C -0.841 175.147 176.094 -0.176 0.000 1.062 136 V CA -0.176 62.071 62.300 -0.089 0.000 0.901 136 V CB 2.375 34.162 31.823 -0.060 0.000 1.003 136 V HN 0.957 nan 8.190 nan 0.000 0.425 137 T N 8.071 122.524 114.554 -0.167 0.000 2.795 137 T HA 0.648 4.998 4.350 0.000 0.000 0.282 137 T C -0.305 174.238 174.700 -0.262 0.000 0.980 137 T CA -0.105 61.878 62.100 -0.194 0.000 1.012 137 T CB 0.764 69.573 68.868 -0.098 0.000 0.936 137 T HN 0.522 nan 8.240 nan 0.000 0.457 138 L N 1.683 122.697 121.223 -0.349 0.000 2.271 138 L HA 0.979 5.319 4.340 0.000 0.000 0.265 138 L C 0.620 177.381 176.870 -0.183 0.000 1.013 138 L CA -1.101 53.535 54.840 -0.342 0.000 0.820 138 L CB 2.003 43.739 42.059 -0.538 0.000 1.352 138 L HN 0.781 nan 8.230 nan 0.000 0.443 139 G N -0.939 107.880 108.800 0.032 0.000 2.623 139 G HA2 0.557 4.517 3.960 0.000 0.000 0.290 139 G HA3 0.557 4.517 3.960 0.000 0.000 0.290 139 G C -2.273 172.890 174.900 0.437 0.000 1.437 139 G CA -0.312 44.948 45.100 0.266 0.000 0.798 139 G HN 0.577 nan 8.290 nan 0.000 0.488 140 c N -0.238 118.614 118.600 0.420 0.000 2.547 140 c HA 0.731 5.301 4.570 0.000 0.000 0.313 140 c C -0.739 173.457 174.090 0.176 0.000 1.191 140 c CA -0.575 55.881 56.329 0.212 0.000 1.474 140 c CB 1.006 43.513 42.510 -0.006 0.000 2.081 140 c HN 0.758 nan 8.230 nan 0.000 0.476 141 L N 4.776 126.092 121.223 0.155 0.000 2.298 141 L HA 0.699 5.039 4.340 0.000 0.000 0.284 141 L C -0.711 176.228 176.870 0.115 0.000 1.013 141 L CA 0.089 55.031 54.840 0.170 0.000 0.824 141 L CB 1.319 43.520 42.059 0.235 0.000 1.221 141 L HN 0.490 nan 8.230 nan 0.000 0.418 142 V N 5.548 125.526 119.914 0.107 0.000 2.311 142 V HA 0.480 4.600 4.120 0.000 0.000 0.275 142 V C -0.041 176.179 176.094 0.209 0.000 1.022 142 V CA -0.629 61.715 62.300 0.074 0.000 0.830 142 V CB 0.973 32.803 31.823 0.012 0.000 1.012 142 V HN 0.750 nan 8.190 nan 0.000 0.452 143 K N 3.142 123.637 120.400 0.159 0.000 2.316 143 K HA 0.669 4.989 4.320 0.000 0.000 0.251 143 K C 0.642 177.346 176.600 0.173 0.000 0.934 143 K CA 0.132 56.533 56.287 0.191 0.000 0.802 143 K CB 1.780 34.428 32.500 0.247 0.000 1.171 143 K HN 0.868 nan 8.250 nan 0.000 0.426 144 G N 2.895 111.763 108.800 0.113 0.000 2.256 144 G HA2 -0.270 3.690 3.960 0.000 0.000 0.272 144 G HA3 -0.270 3.690 3.960 0.000 0.000 0.272 144 G C -0.769 174.209 174.900 0.129 0.000 1.076 144 G CA 0.911 46.059 45.100 0.080 0.000 0.882 144 G HN 0.633 nan 8.290 nan 0.000 0.497 145 Y N -2.112 118.240 120.300 0.087 0.000 2.567 145 Y HA 0.890 5.440 4.550 0.000 0.000 0.333 145 Y C -0.493 175.587 175.900 0.301 0.000 1.106 145 Y CA -2.975 55.161 58.100 0.060 0.000 1.157 145 Y CB 1.568 39.865 38.460 -0.273 0.000 1.277 145 Y HN 0.421 nan 8.280 nan 0.000 0.490 146 F N 3.023 123.164 119.950 0.319 0.000 2.654 146 F HA 0.564 5.091 4.527 0.000 0.000 0.314 146 F C -2.944 173.131 175.800 0.457 0.000 1.116 146 F CA -2.049 56.166 58.000 0.358 0.000 1.017 146 F CB 2.219 41.322 39.000 0.173 0.000 1.285 146 F HN 0.454 nan 8.300 nan 0.000 0.448 147 P HA 0.229 nan 4.420 nan 0.000 0.306 147 P C -0.851 176.430 177.300 -0.032 0.000 1.309 147 P CA -0.219 62.475 63.100 -0.676 0.000 0.759 147 P CB 0.952 32.255 31.700 -0.662 0.000 1.314 148 E N 0.092 120.144 120.200 -0.246 0.000 2.392 148 E HA 0.205 4.555 4.350 0.000 0.000 0.259 148 E C -1.710 174.856 176.600 -0.055 0.000 1.108 148 E CA -0.845 55.448 56.400 -0.178 0.000 0.916 148 E CB -0.437 29.038 29.700 -0.376 0.000 0.989 148 E HN 0.426 nan 8.360 nan 0.000 0.432 149 P HA 0.249 nan 4.420 nan 0.000 0.285 149 P C -0.729 176.530 177.300 -0.069 0.000 1.285 149 P CA -0.605 62.461 63.100 -0.057 0.000 0.854 149 P CB 1.057 32.720 31.700 -0.061 0.000 1.180 150 V N -2.483 117.294 119.914 -0.229 0.000 2.769 150 V HA 0.812 4.932 4.120 0.000 0.000 0.312 150 V C -0.110 175.882 176.094 -0.169 0.000 1.058 150 V CA -0.565 61.559 62.300 -0.293 0.000 0.952 150 V CB 1.064 32.524 31.823 -0.604 0.000 1.019 150 V HN 0.771 nan 8.190 nan 0.000 0.445 151 T N 1.035 115.505 114.554 -0.139 0.000 2.859 151 T HA 0.799 5.149 4.350 0.000 0.000 0.281 151 T C -0.530 174.087 174.700 -0.139 0.000 1.005 151 T CA -0.673 61.361 62.100 -0.109 0.000 1.025 151 T CB 1.443 70.263 68.868 -0.081 0.000 0.977 151 T HN 0.942 nan 8.240 nan 0.000 0.458 152 V N 3.222 123.060 119.914 -0.128 0.000 2.588 152 V HA 0.753 4.873 4.120 0.000 0.000 0.304 152 V C 0.446 176.434 176.094 -0.176 0.000 1.042 152 V CA -0.715 61.470 62.300 -0.193 0.000 0.877 152 V CB 1.647 33.363 31.823 -0.178 0.000 0.996 152 V HN 1.321 nan 8.190 nan 0.000 0.425 153 T N -0.029 114.370 114.554 -0.259 0.000 2.888 153 T HA 0.767 5.117 4.350 0.000 0.000 0.288 153 T C -1.479 172.991 174.700 -0.383 0.000 1.063 153 T CA -0.770 61.227 62.100 -0.172 0.000 1.010 153 T CB 2.022 70.848 68.868 -0.069 0.000 1.214 153 T HN 0.461 nan 8.240 nan 0.000 0.533 154 W N 0.598 121.885 121.300 -0.020 0.000 2.683 154 W HA 0.535 5.195 4.660 0.000 0.000 0.329 154 W C -0.199 176.316 176.519 -0.007 0.000 1.037 154 W CA -0.482 56.855 57.345 -0.014 0.000 1.232 154 W CB 1.082 30.527 29.460 -0.024 0.000 1.390 154 W HN 0.813 nan 8.180 nan 0.000 0.465 155 N N 1.764 120.595 118.700 0.218 0.000 2.716 155 N HA -0.237 4.503 4.740 0.000 0.000 0.250 155 N C 0.135 175.693 175.510 0.081 0.000 1.033 155 N CA 1.661 54.792 53.050 0.135 0.000 0.727 155 N CB -1.670 36.904 38.487 0.146 0.000 0.950 155 N HN 0.509 nan 8.380 nan 0.000 0.541 156 S N -2.542 113.184 115.700 0.043 0.000 3.549 156 S HA -0.120 4.350 4.470 0.000 0.000 0.366 156 S C 1.458 176.075 174.600 0.029 0.000 1.012 156 S CA 1.828 60.037 58.200 0.016 0.000 1.141 156 S CB -1.597 61.608 63.200 0.009 0.000 0.910 156 S HN 1.567 nan 8.310 nan 0.000 0.471 157 G N -0.781 108.051 108.800 0.053 0.000 2.217 157 G HA2 -0.337 3.623 3.960 0.000 0.000 0.246 157 G HA3 -0.337 3.623 3.960 0.000 0.000 0.246 157 G C 0.864 175.797 174.900 0.054 0.000 0.990 157 G CA 0.563 45.694 45.100 0.052 0.000 0.627 157 G HN 0.852 nan 8.290 nan 0.000 0.522 158 S N -0.305 115.431 115.700 0.060 0.000 2.453 158 S HA 0.223 4.693 4.470 0.000 0.000 0.231 158 S C 1.040 175.669 174.600 0.048 0.000 1.005 158 S CA 0.472 58.701 58.200 0.048 0.000 0.949 158 S CB 0.034 63.263 63.200 0.049 0.000 0.774 158 S HN 0.454 nan 8.310 nan 0.000 0.510 159 L N 2.302 123.572 121.223 0.078 0.000 2.272 159 L HA 0.272 4.612 4.340 0.000 0.000 0.284 159 L C 0.857 177.757 176.870 0.050 0.000 1.045 159 L CA -0.370 54.500 54.840 0.050 0.000 0.842 159 L CB 1.135 43.230 42.059 0.059 0.000 1.224 159 L HN 0.237 nan 8.230 nan 0.000 0.430 160 S N -0.676 115.026 115.700 0.004 0.000 2.665 160 S HA 0.083 4.553 4.470 0.000 0.000 0.240 160 S C 0.767 175.335 174.600 -0.054 0.000 1.081 160 S CA -0.076 58.123 58.200 -0.003 0.000 0.887 160 S CB 0.368 63.569 63.200 0.002 0.000 0.805 160 S HN 0.529 nan 8.310 nan 0.000 0.486 161 S N 0.629 116.286 115.700 -0.072 0.000 2.610 161 S HA 0.618 5.088 4.470 0.000 0.000 0.273 161 S C 1.122 175.626 174.600 -0.160 0.000 1.274 161 S CA 0.136 58.275 58.200 -0.102 0.000 1.023 161 S CB 0.625 63.781 63.200 -0.074 0.000 0.962 161 S HN 1.657 nan 8.310 nan 0.000 0.523 162 G N 0.173 108.849 108.800 -0.205 0.000 2.143 162 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 162 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 162 G C -0.119 174.546 174.900 -0.391 0.000 0.991 162 G CA 0.101 45.038 45.100 -0.273 0.000 0.689 162 G HN 1.142 nan 8.290 nan 0.000 0.522 163 V N 2.023 121.698 119.914 -0.397 0.000 2.435 163 V HA 0.599 4.719 4.120 0.000 0.000 0.290 163 V C -0.112 175.695 176.094 -0.479 0.000 1.030 163 V CA -0.939 61.147 62.300 -0.356 0.000 0.881 163 V CB 1.646 33.383 31.823 -0.144 0.000 0.983 163 V HN 0.355 nan 8.190 nan 0.000 0.445 164 H N 2.173 121.166 119.070 -0.128 0.000 2.646 164 H HA 0.438 4.994 4.556 0.000 0.000 0.328 164 H C -0.511 174.610 175.328 -0.346 0.000 0.998 164 H CA -0.421 55.433 56.048 -0.324 0.000 1.225 164 H CB 2.019 31.487 29.762 -0.491 0.000 1.457 164 H HN 0.507 nan 8.280 nan 0.000 0.505 165 T N 4.997 119.427 114.554 -0.207 0.000 2.772 165 T HA 0.308 4.658 4.350 0.000 0.000 0.288 165 T C 0.067 174.651 174.700 -0.192 0.000 0.994 165 T CA -0.501 61.552 62.100 -0.079 0.000 0.951 165 T CB 0.023 68.906 68.868 0.026 0.000 0.933 165 T HN 0.187 nan 8.240 nan 0.000 0.447 166 F N 4.394 124.410 119.950 0.110 0.000 2.384 166 F HA 0.397 4.924 4.527 0.000 0.000 0.338 166 F C -1.678 174.166 175.800 0.073 0.000 1.103 166 F CA -2.498 55.552 58.000 0.083 0.000 1.157 166 F CB 0.342 39.389 39.000 0.078 0.000 1.167 166 F HN 0.327 nan 8.300 nan 0.000 0.529 167 P HA 0.107 nan 4.420 nan 0.000 0.266 167 P C -0.710 176.690 177.300 0.168 0.000 1.195 167 P CA -0.289 62.895 63.100 0.141 0.000 0.768 167 P CB 0.401 32.167 31.700 0.111 0.000 0.838 168 A N 2.926 125.829 122.820 0.138 0.000 2.483 168 A HA 0.366 4.686 4.320 0.000 0.000 0.238 168 A C -0.107 177.611 177.584 0.224 0.000 1.070 168 A CA 0.024 52.168 52.037 0.178 0.000 0.770 168 A CB -0.004 19.048 19.000 0.088 0.000 1.008 168 A HN 0.383 nan 8.150 nan 0.000 0.497 169 V N 2.429 122.482 119.914 0.233 0.000 2.680 169 V HA 0.366 4.486 4.120 0.000 0.000 0.309 169 V C -0.507 175.663 176.094 0.128 0.000 1.052 169 V CA -0.628 61.783 62.300 0.186 0.000 0.908 169 V CB 1.602 33.483 31.823 0.098 0.000 1.001 169 V HN 0.808 nan 8.190 nan 0.000 0.431 170 L N 3.918 125.148 121.223 0.013 0.000 2.260 170 L HA 0.568 4.908 4.340 0.000 0.000 0.289 170 L C -0.065 176.719 176.870 -0.144 0.000 1.057 170 L CA 0.704 55.395 54.840 -0.249 0.000 0.811 170 L CB 1.393 43.252 42.059 -0.333 0.000 1.184 170 L HN 0.780 nan 8.230 nan 0.000 0.429 171 Q N 3.321 123.031 119.800 -0.151 0.000 2.310 171 Q HA 0.433 4.773 4.340 0.000 0.000 0.270 171 Q C 0.221 176.145 176.000 -0.126 0.000 1.025 171 Q CA -0.136 55.605 55.803 -0.103 0.000 0.772 171 Q CB 1.679 30.381 28.738 -0.060 0.000 1.253 171 Q HN 0.844 nan 8.270 nan 0.000 0.450 172 S N 4.412 120.043 115.700 -0.116 0.000 3.550 172 S HA -0.190 4.280 4.470 0.000 0.000 0.372 172 S C 0.166 174.661 174.600 -0.174 0.000 0.966 172 S CA 1.126 59.254 58.200 -0.120 0.000 1.229 172 S CB -1.524 61.625 63.200 -0.084 0.000 0.917 172 S HN 1.027 nan 8.310 nan 0.000 0.496 173 D N -1.739 118.517 120.400 -0.240 0.000 3.079 173 D HA -0.212 4.428 4.640 0.000 0.000 0.214 173 D C -0.096 175.959 176.300 -0.408 0.000 1.145 173 D CA 1.498 55.271 54.000 -0.378 0.000 0.958 173 D CB -0.986 39.584 40.800 -0.383 0.000 1.117 173 D HN 0.553 nan 8.370 nan 0.000 0.416 174 L N -0.154 120.898 121.223 -0.285 0.000 2.388 174 L HA 0.480 4.820 4.340 0.000 0.000 0.264 174 L C -0.239 176.454 176.870 -0.295 0.000 0.998 174 L CA -1.018 53.704 54.840 -0.196 0.000 0.817 174 L CB 1.482 43.483 42.059 -0.096 0.000 1.338 174 L HN -0.216 nan 8.230 nan 0.000 0.414 175 Y N 0.200 120.309 120.300 -0.317 0.000 2.352 175 Y HA 0.509 5.059 4.550 0.000 0.000 0.326 175 Y C 0.375 175.988 175.900 -0.478 0.000 1.166 175 Y CA -0.254 57.545 58.100 -0.503 0.000 1.182 175 Y CB 2.026 39.924 38.460 -0.938 0.000 1.216 175 Y HN 0.383 nan 8.280 nan 0.000 0.474 176 T N 4.440 118.991 114.554 -0.006 0.000 2.886 176 T HA 0.627 4.977 4.350 0.000 0.000 0.292 176 T C -1.519 173.295 174.700 0.191 0.000 1.012 176 T CA -0.693 61.469 62.100 0.104 0.000 0.982 176 T CB 1.220 70.138 68.868 0.084 0.000 1.018 176 T HN 0.557 nan 8.240 nan 0.000 0.451 177 L N 2.368 123.747 121.223 0.260 0.000 2.434 177 L HA 0.866 5.206 4.340 0.000 0.000 0.260 177 L C -0.794 176.203 176.870 0.211 0.000 0.983 177 L CA -0.446 54.542 54.840 0.247 0.000 0.820 177 L CB 2.053 44.282 42.059 0.284 0.000 1.361 177 L HN 0.796 nan 8.230 nan 0.000 0.410 178 S N 1.627 117.472 115.700 0.242 0.000 2.599 178 S HA 0.808 5.278 4.470 0.000 0.000 0.294 178 S C -0.857 173.996 174.600 0.421 0.000 1.094 178 S CA -0.680 57.676 58.200 0.260 0.000 0.931 178 S CB 1.842 65.135 63.200 0.155 0.000 1.093 178 S HN 0.689 nan 8.310 nan 0.000 0.488 179 S N 0.962 116.907 115.700 0.408 0.000 2.571 179 S HA 0.706 5.176 4.470 0.000 0.000 0.284 179 S C -0.664 174.244 174.600 0.514 0.000 1.128 179 S CA -0.548 57.940 58.200 0.480 0.000 0.970 179 S CB 1.088 64.552 63.200 0.440 0.000 1.039 179 S HN 1.224 nan 8.310 nan 0.000 0.485 180 S N 2.897 118.845 115.700 0.414 0.000 2.593 180 S HA 0.852 5.322 4.470 0.000 0.000 0.297 180 S C -0.650 173.841 174.600 -0.182 0.000 1.112 180 S CA -0.726 57.574 58.200 0.166 0.000 1.043 180 S CB 1.630 64.968 63.200 0.230 0.000 1.054 180 S HN 0.902 nan 8.310 nan 0.000 0.516 181 V N 1.603 121.207 119.914 -0.518 0.000 2.686 181 V HA 0.660 4.780 4.120 0.000 0.000 0.306 181 V C -1.019 174.783 176.094 -0.486 0.000 1.065 181 V CA -0.176 61.695 62.300 -0.714 0.000 0.894 181 V CB 2.290 33.258 31.823 -1.426 0.000 1.004 181 V HN 1.127 nan 8.190 nan 0.000 0.424 182 T N 6.274 120.617 114.554 -0.352 0.000 2.786 182 T HA 0.665 5.016 4.350 0.000 0.000 0.283 182 T C -0.502 174.069 174.700 -0.215 0.000 0.992 182 T CA -0.283 61.672 62.100 -0.243 0.000 0.954 182 T CB 1.225 69.999 68.868 -0.155 0.000 0.934 182 T HN 1.017 nan 8.240 nan 0.000 0.440 183 V N 1.835 121.635 119.914 -0.190 0.000 3.074 183 V HA 0.806 4.926 4.120 0.000 0.000 0.314 183 V C -3.042 173.017 176.094 -0.059 0.000 1.117 183 V CA -3.478 58.748 62.300 -0.123 0.000 1.014 183 V CB 1.595 33.347 31.823 -0.118 0.000 1.057 183 V HN 0.443 nan 8.190 nan 0.000 0.438 184 P HA 0.174 nan 4.420 nan 0.000 0.265 184 P C 0.925 178.255 177.300 0.049 0.000 1.193 184 P CA 0.464 63.570 63.100 0.010 0.000 0.765 184 P CB 0.839 32.548 31.700 0.015 0.000 0.823 185 S N 0.730 116.462 115.700 0.054 0.000 2.402 185 S HA -0.137 4.333 4.470 0.000 0.000 0.229 185 S C 1.783 176.454 174.600 0.119 0.000 1.021 185 S CA 1.302 59.562 58.200 0.101 0.000 0.974 185 S CB -1.076 62.171 63.200 0.078 0.000 0.800 185 S HN 0.361 nan 8.310 nan 0.000 0.484 186 S N 1.924 117.668 115.700 0.075 0.000 2.419 186 S HA -0.072 4.398 4.470 0.000 0.000 0.233 186 S C 2.174 176.814 174.600 0.067 0.000 1.016 186 S CA 1.528 59.763 58.200 0.058 0.000 0.974 186 S CB -0.730 62.491 63.200 0.035 0.000 0.786 186 S HN 0.931 nan 8.310 nan 0.000 0.492 187 T N -2.763 111.847 114.554 0.093 0.000 3.113 187 T HA 0.026 4.376 4.350 0.000 0.000 0.256 187 T C -0.068 174.734 174.700 0.170 0.000 1.131 187 T CA -0.083 62.078 62.100 0.101 0.000 1.074 187 T CB -0.147 68.776 68.868 0.092 0.000 0.944 187 T HN 0.447 nan 8.240 nan 0.000 0.516 188 W N 2.662 123.959 121.300 -0.005 0.000 2.656 188 W HA 0.556 5.216 4.660 0.000 0.000 0.327 188 W C -2.405 174.117 176.519 0.005 0.000 1.041 188 W CA -2.405 54.940 57.345 0.000 0.000 1.229 188 W CB 2.170 31.626 29.460 -0.007 0.000 1.397 188 W HN -0.171 nan 8.180 nan 0.000 0.479 189 P HA 0.016 nan 4.420 nan 0.000 0.261 189 P C 0.949 177.998 177.300 -0.418 0.000 1.352 189 P CA 0.543 62.943 63.100 -1.167 0.000 0.891 189 P CB 0.251 31.221 31.700 -1.216 0.000 1.383 190 S N -0.483 115.095 115.700 -0.203 0.000 2.402 190 S HA -0.081 4.389 4.470 0.000 0.000 0.229 190 S C 0.766 175.345 174.600 -0.036 0.000 1.021 190 S CA 0.540 58.681 58.200 -0.098 0.000 0.974 190 S CB -0.669 62.498 63.200 -0.054 0.000 0.800 190 S HN 0.284 nan 8.310 nan 0.000 0.484 191 E N 2.563 122.773 120.200 0.017 0.000 2.156 191 E HA 0.360 4.710 4.350 0.000 0.000 0.279 191 E C -0.315 176.368 176.600 0.139 0.000 0.965 191 E CA -0.462 55.980 56.400 0.070 0.000 0.789 191 E CB 1.378 31.128 29.700 0.084 0.000 1.098 191 E HN 0.462 nan 8.360 nan 0.000 0.397 192 T N -0.844 113.785 114.554 0.125 0.000 2.918 192 T HA 0.324 4.674 4.350 0.000 0.000 0.302 192 T C 0.111 174.958 174.700 0.245 0.000 1.045 192 T CA -0.716 61.492 62.100 0.180 0.000 1.114 192 T CB 0.800 69.742 68.868 0.122 0.000 0.965 192 T HN 0.120 nan 8.240 nan 0.000 0.540 193 V N 2.806 122.917 119.914 0.329 0.000 2.443 193 V HA 0.511 4.631 4.120 0.000 0.000 0.293 193 V C -0.051 176.254 176.094 0.351 0.000 1.021 193 V CA -0.719 61.771 62.300 0.317 0.000 0.848 193 V CB 1.883 33.842 31.823 0.227 0.000 0.998 193 V HN 1.173 nan 8.190 nan 0.000 0.424 194 T N 3.813 118.561 114.554 0.324 0.000 2.824 194 T HA 0.392 4.742 4.350 0.000 0.000 0.282 194 T C -0.193 174.536 174.700 0.048 0.000 0.993 194 T CA -0.403 61.807 62.100 0.183 0.000 0.967 194 T CB 1.188 70.115 68.868 0.098 0.000 0.960 194 T HN 0.948 nan 8.240 nan 0.000 0.441 195 c N 3.267 121.703 118.600 -0.274 0.000 2.350 195 c HA 0.739 5.309 4.570 0.000 0.000 0.348 195 c C -0.080 173.754 174.090 -0.427 0.000 1.260 195 c CA -1.167 54.682 56.329 -0.800 0.000 1.966 195 c CB -1.001 40.702 42.510 -1.345 0.000 2.380 195 c HN 0.894 nan 8.230 nan 0.000 0.535 196 N N 1.994 120.451 118.700 -0.405 0.000 2.446 196 N HA 0.603 5.344 4.740 0.000 0.000 0.265 196 N C -1.128 174.233 175.510 -0.248 0.000 0.975 196 N CA -0.516 52.389 53.050 -0.242 0.000 0.928 196 N CB 1.825 40.217 38.487 -0.160 0.000 1.160 196 N HN 0.637 nan 8.380 nan 0.000 0.495 197 V N 0.996 120.789 119.914 -0.202 0.000 2.495 197 V HA 0.841 4.961 4.120 0.000 0.000 0.298 197 V C -0.308 175.702 176.094 -0.140 0.000 1.031 197 V CA -0.815 61.370 62.300 -0.192 0.000 0.871 197 V CB 1.361 33.061 31.823 -0.204 0.000 0.988 197 V HN 0.800 nan 8.190 nan 0.000 0.432 198 A N 2.925 125.669 122.820 -0.128 0.000 2.356 198 A HA 0.691 5.011 4.320 0.000 0.000 0.310 198 A C -0.751 176.802 177.584 -0.052 0.000 1.075 198 A CA -0.499 51.490 52.037 -0.080 0.000 0.746 198 A CB 0.854 19.812 19.000 -0.070 0.000 1.221 198 A HN 1.011 nan 8.150 nan 0.000 0.443 199 H N 4.634 123.612 119.070 -0.154 0.000 2.645 199 H HA 0.297 4.853 4.556 0.000 0.000 0.257 199 H C -2.147 173.126 175.328 -0.092 0.000 1.269 199 H CA -2.188 53.764 56.048 -0.160 0.000 1.409 199 H CB 1.455 31.117 29.762 -0.166 0.000 1.434 199 H HN 0.404 nan 8.280 nan 0.000 0.505 200 P HA -0.116 nan 4.420 nan 0.000 0.219 200 P C 1.324 178.470 177.300 -0.256 0.000 1.146 200 P CA 1.235 64.241 63.100 -0.156 0.000 0.808 200 P CB 0.233 31.878 31.700 -0.091 0.000 0.779 201 A N 0.243 122.794 122.820 -0.449 0.000 1.969 201 A HA -0.112 4.208 4.320 0.000 0.000 0.218 201 A C 2.131 179.508 177.584 -0.345 0.000 1.169 201 A CA 1.961 53.778 52.037 -0.366 0.000 0.635 201 A CB -1.266 17.548 19.000 -0.311 0.000 0.810 201 A HN 0.349 nan 8.150 nan 0.000 0.445 202 S N -1.379 114.008 115.700 -0.522 0.000 2.597 202 S HA 0.233 4.703 4.470 0.000 0.000 0.224 202 S C 0.469 175.003 174.600 -0.109 0.000 0.955 202 S CA 0.614 58.696 58.200 -0.197 0.000 0.933 202 S CB -0.559 62.622 63.200 -0.032 0.000 0.788 202 S HN 0.597 nan 8.310 nan 0.000 0.488 203 S N 1.360 116.979 115.700 -0.135 0.000 3.447 203 S HA -0.127 4.343 4.470 0.000 0.000 0.371 203 S C -0.052 174.520 174.600 -0.046 0.000 0.951 203 S CA 0.960 59.113 58.200 -0.079 0.000 1.269 203 S CB -1.958 61.209 63.200 -0.055 0.000 0.919 203 S HN 0.778 nan 8.310 nan 0.000 0.516 204 T N 2.263 116.794 114.554 -0.038 0.000 2.841 204 T HA 0.522 4.872 4.350 0.000 0.000 0.283 204 T C -0.148 174.541 174.700 -0.019 0.000 1.000 204 T CA -0.742 61.353 62.100 -0.009 0.000 0.977 204 T CB 1.582 70.471 68.868 0.035 0.000 0.979 204 T HN 0.223 nan 8.240 nan 0.000 0.446 205 K N 1.837 122.219 120.400 -0.030 0.000 2.378 205 K HA 0.768 5.088 4.320 0.000 0.000 0.252 205 K C -1.406 175.163 176.600 -0.051 0.000 0.931 205 K CA -0.900 55.360 56.287 -0.046 0.000 0.794 205 K CB 2.550 35.023 32.500 -0.045 0.000 1.181 205 K HN 0.275 nan 8.250 nan 0.000 0.425 206 V N 2.354 122.225 119.914 -0.072 0.000 2.577 206 V HA 0.238 4.358 4.120 0.000 0.000 0.303 206 V C -1.105 174.935 176.094 -0.090 0.000 1.042 206 V CA -1.011 61.243 62.300 -0.075 0.000 0.872 206 V CB 1.967 33.735 31.823 -0.091 0.000 0.998 206 V HN 0.729 nan 8.190 nan 0.000 0.423 207 D N 3.803 124.163 120.400 -0.067 0.000 2.256 207 D HA 0.470 5.110 4.640 0.000 0.000 0.240 207 D C -0.405 175.866 176.300 -0.047 0.000 1.062 207 D CA -0.532 53.427 54.000 -0.068 0.000 0.832 207 D CB 2.560 43.334 40.800 -0.042 0.000 1.135 207 D HN 0.395 nan 8.370 nan 0.000 0.484 208 K N 2.093 122.458 120.400 -0.057 0.000 2.559 208 K HA 0.175 4.495 4.320 0.000 0.000 0.249 208 K C -0.640 175.984 176.600 0.041 0.000 0.958 208 K CA -0.729 55.553 56.287 -0.010 0.000 0.901 208 K CB 1.016 33.499 32.500 -0.029 0.000 1.124 208 K HN 0.127 nan 8.250 nan 0.000 0.437 209 K N 5.107 125.554 120.400 0.079 0.000 2.350 209 K HA 0.179 4.499 4.320 0.000 0.000 0.279 209 K C -0.317 176.399 176.600 0.194 0.000 1.027 209 K CA -0.476 55.896 56.287 0.142 0.000 0.969 209 K CB 0.475 33.048 32.500 0.121 0.000 0.954 209 K HN 0.521 nan 8.250 nan 0.000 0.474 210 I N 6.276 127.019 120.570 0.288 0.000 2.312 210 I HA 0.106 4.276 4.170 0.000 0.000 0.291 210 I C 0.203 176.602 176.117 0.470 0.000 1.031 210 I CA -0.513 60.990 61.300 0.338 0.000 1.293 210 I CB 0.423 38.604 38.000 0.302 0.000 1.403 210 I HN 0.388 nan 8.210 nan 0.000 0.484 211 V N 5.381 125.514 119.914 0.364 0.000 2.815 211 V HA 0.714 4.834 4.120 0.000 0.000 0.314 211 V C -2.566 173.716 176.094 0.313 0.000 1.064 211 V CA -2.388 60.078 62.300 0.278 0.000 0.952 211 V CB 1.385 33.281 31.823 0.122 0.000 1.020 211 V HN 0.491 nan 8.190 nan 0.000 0.439 212 P HA 0.272 nan 4.420 nan 0.000 0.266 212 P C -0.041 177.331 177.300 0.120 0.000 1.195 212 P CA -0.046 63.138 63.100 0.139 0.000 0.768 212 P CB 0.386 32.027 31.700 -0.099 0.000 0.838 213 R N 0.000 120.582 120.500 0.137 0.000 2.786 213 R HA 0.000 4.340 4.340 0.000 0.000 0.208 213 R CA 0.000 56.154 56.100 0.091 0.000 0.921 213 R CB 0.000 30.352 30.300 0.087 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535