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 1vpo_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScAASGFTFS RYALSWVRQT ADKRLEWVAS DATA SEQUENCE IVSGGNTYYS GSVKGRFTIS RDIARNILYL QMSSLRSEDT AMYYcARAYY DATA SEQUENCE GYVGLVHWGQ GTLVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRDC G 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 0.000 176.563 176.600 -0.061 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.700 29.700 0.000 0.000 0.812 2 V N 2.063 121.819 119.914 -0.263 0.000 2.649 2 V HA 0.525 4.643 4.120 -0.003 0.000 0.292 2 V C -0.129 175.801 176.094 -0.274 0.000 1.055 2 V CA 0.055 62.122 62.300 -0.388 0.000 1.023 2 V CB 1.220 32.380 31.823 -1.104 0.000 0.992 2 V HN 0.735 nan 8.190 nan 0.000 0.480 3 K N 4.236 124.623 120.400 -0.023 0.000 2.550 3 K HA 0.644 4.962 4.320 -0.003 0.000 0.252 3 K C -1.909 174.764 176.600 0.122 0.000 0.943 3 K CA -0.321 55.993 56.287 0.045 0.000 0.806 3 K CB 1.414 33.942 32.500 0.047 0.000 1.289 3 K HN 0.573 nan 8.250 nan 0.000 0.435 4 L N 4.109 125.398 121.223 0.109 0.000 2.381 4 L HA 0.679 5.017 4.340 -0.003 0.000 0.274 4 L C -1.042 175.875 176.870 0.079 0.000 0.988 4 L CA -1.336 53.564 54.840 0.100 0.000 0.824 4 L CB 2.150 44.251 42.059 0.071 0.000 1.263 4 L HN 0.306 nan 8.230 nan 0.000 0.410 5 V N 2.075 122.023 119.914 0.057 0.000 2.482 5 V HA 0.315 4.433 4.120 -0.003 0.000 0.295 5 V C -0.405 175.728 176.094 0.065 0.000 1.026 5 V CA -0.789 61.549 62.300 0.063 0.000 0.856 5 V CB 1.830 33.683 31.823 0.050 0.000 1.001 5 V HN 0.669 nan 8.190 nan 0.000 0.424 6 E N 2.660 122.917 120.200 0.095 0.000 2.349 6 E HA 0.735 5.083 4.350 -0.003 0.000 0.265 6 E C 0.022 176.689 176.600 0.111 0.000 1.064 6 E CA -0.195 56.292 56.400 0.144 0.000 0.886 6 E CB 1.334 31.154 29.700 0.201 0.000 1.036 6 E HN 0.882 nan 8.360 nan 0.000 0.413 7 S N -0.515 115.258 115.700 0.122 0.000 2.567 7 S HA 0.693 5.161 4.470 -0.003 0.000 0.270 7 S C 0.469 175.097 174.600 0.047 0.000 1.152 7 S CA -0.462 57.777 58.200 0.065 0.000 0.835 7 S CB 1.478 64.707 63.200 0.049 0.000 1.115 7 S HN 0.984 nan 8.310 nan 0.000 0.459 8 G N -0.070 108.731 108.800 0.001 0.000 2.253 8 G HA2 0.080 4.038 3.960 -0.003 0.000 0.209 8 G HA3 0.080 4.038 3.960 -0.003 0.000 0.209 8 G C 0.698 175.545 174.900 -0.087 0.000 0.997 8 G CA 0.118 45.195 45.100 -0.039 0.000 0.640 8 G HN 1.654 nan 8.290 nan 0.000 0.496 9 G N 0.007 108.758 108.800 -0.082 0.000 2.636 9 G HA2 0.703 4.661 3.960 -0.003 0.000 0.246 9 G HA3 0.703 4.661 3.960 -0.003 0.000 0.246 9 G C 0.568 175.414 174.900 -0.089 0.000 1.216 9 G CA 0.975 46.010 45.100 -0.110 0.000 0.854 9 G HN 1.719 nan 8.290 nan 0.000 0.572 10 G N -1.038 107.706 108.800 -0.093 0.000 2.315 10 G HA2 0.474 4.432 3.960 -0.003 0.000 0.294 10 G HA3 0.474 4.432 3.960 -0.003 0.000 0.294 10 G C -1.604 173.256 174.900 -0.066 0.000 1.300 10 G CA -0.651 44.402 45.100 -0.077 0.000 0.843 10 G HN 1.131 nan 8.290 nan 0.000 0.527 11 L N 0.350 121.542 121.223 -0.051 0.000 2.331 11 L HA 0.782 5.120 4.340 -0.003 0.000 0.278 11 L C -0.271 176.599 176.870 -0.000 0.000 1.106 11 L CA -0.242 54.589 54.840 -0.014 0.000 0.824 11 L CB 1.238 43.303 42.059 0.009 0.000 1.142 11 L HN 0.533 nan 8.230 nan 0.000 0.443 12 V N 4.669 124.593 119.914 0.016 0.000 2.888 12 V HA 0.426 4.544 4.120 -0.003 0.000 0.309 12 V C -0.395 175.720 176.094 0.035 0.000 1.114 12 V CA -1.118 61.186 62.300 0.006 0.000 0.940 12 V CB 2.223 34.026 31.823 -0.034 0.000 1.021 12 V HN 0.702 nan 8.190 nan 0.000 0.426 13 K N 3.372 123.789 120.400 0.028 0.000 2.185 13 K HA 0.409 4.727 4.320 -0.003 0.000 0.271 13 K C -2.557 174.058 176.600 0.025 0.000 1.013 13 K CA -1.470 54.837 56.287 0.034 0.000 0.943 13 K CB 0.689 33.203 32.500 0.024 0.000 0.998 13 K HN 0.358 nan 8.250 nan 0.000 0.468 14 P HA -0.116 nan 4.420 nan 0.000 0.266 14 P C 0.649 177.960 177.300 0.018 0.000 1.193 14 P CA 0.961 64.078 63.100 0.029 0.000 0.770 14 P CB 0.429 32.145 31.700 0.027 0.000 0.836 15 G N 1.071 109.883 108.800 0.020 0.000 2.284 15 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.261 15 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.261 15 G C 0.740 175.641 174.900 0.002 0.000 0.997 15 G CA 0.095 45.202 45.100 0.011 0.000 0.621 15 G HN 0.905 nan 8.290 nan 0.000 0.534 16 G N -0.405 108.393 108.800 -0.002 0.000 2.683 16 G HA2 0.523 4.481 3.960 -0.003 0.000 0.260 16 G HA3 0.523 4.481 3.960 -0.003 0.000 0.260 16 G C 0.029 174.906 174.900 -0.038 0.000 1.238 16 G CA 0.876 45.964 45.100 -0.020 0.000 0.934 16 G HN 0.991 nan 8.290 nan 0.000 0.534 17 S N -1.264 114.398 115.700 -0.063 0.000 2.542 17 S HA 0.661 5.129 4.470 -0.003 0.000 0.293 17 S C -1.231 173.288 174.600 -0.135 0.000 1.089 17 S CA -0.386 57.754 58.200 -0.101 0.000 0.961 17 S CB 1.800 64.946 63.200 -0.090 0.000 1.062 17 S HN 0.597 nan 8.310 nan 0.000 0.483 18 L N 2.342 123.443 121.223 -0.203 0.000 2.513 18 L HA 0.576 4.914 4.340 -0.003 0.000 0.261 18 L C -1.272 175.425 176.870 -0.289 0.000 0.945 18 L CA -0.288 54.418 54.840 -0.223 0.000 0.848 18 L CB 1.898 43.811 42.059 -0.243 0.000 1.334 18 L HN 0.624 nan 8.230 nan 0.000 0.407 19 K N 4.703 124.966 120.400 -0.227 0.000 2.307 19 K HA 0.679 4.997 4.320 -0.003 0.000 0.263 19 K C -1.476 175.016 176.600 -0.180 0.000 0.973 19 K CA -0.543 55.611 56.287 -0.221 0.000 0.846 19 K CB 0.947 33.354 32.500 -0.155 0.000 1.100 19 K HN 0.666 nan 8.250 nan 0.000 0.438 20 L N 2.209 123.271 121.223 -0.269 0.000 2.343 20 L HA 0.441 4.779 4.340 -0.003 0.000 0.275 20 L C -0.090 176.821 176.870 0.069 0.000 1.056 20 L CA -0.745 53.972 54.840 -0.203 0.000 0.804 20 L CB 1.891 43.634 42.059 -0.527 0.000 1.203 20 L HN 0.621 nan 8.230 nan 0.000 0.440 21 S N 0.241 116.068 115.700 0.212 0.000 2.600 21 S HA 0.549 5.017 4.470 -0.003 0.000 0.300 21 S C -1.131 173.655 174.600 0.310 0.000 1.087 21 S CA -0.594 57.751 58.200 0.241 0.000 0.965 21 S CB 2.112 65.403 63.200 0.153 0.000 1.089 21 S HN 0.721 nan 8.310 nan 0.000 0.496 22 c N 2.683 121.368 118.600 0.141 0.000 2.679 22 c HA 0.754 5.322 4.570 -0.003 0.000 0.354 22 c C -0.021 174.049 174.090 -0.033 0.000 1.067 22 c CA -0.538 55.816 56.329 0.041 0.000 1.317 22 c CB -1.096 41.311 42.510 -0.171 0.000 1.843 22 c HN 0.989 nan 8.230 nan 0.000 0.459 23 A N 4.586 127.390 122.820 -0.026 0.000 2.354 23 A HA 0.722 5.040 4.320 -0.003 0.000 0.281 23 A C 0.479 178.054 177.584 -0.014 0.000 1.174 23 A CA 0.429 52.428 52.037 -0.063 0.000 0.828 23 A CB 0.348 19.319 19.000 -0.049 0.000 1.099 23 A HN 1.881 nan 8.150 nan 0.000 0.516 24 A N 2.302 125.093 122.820 -0.049 0.000 2.325 24 A HA 0.846 5.164 4.320 -0.003 0.000 0.333 24 A C 0.161 177.695 177.584 -0.084 0.000 1.155 24 A CA -0.155 51.914 52.037 0.053 0.000 0.814 24 A CB 1.222 20.351 19.000 0.214 0.000 1.206 24 A HN 1.552 nan 8.150 nan 0.000 0.482 25 S N -0.544 115.170 115.700 0.023 0.000 2.567 25 S HA 0.579 5.047 4.470 -0.003 0.000 0.270 25 S C 0.240 174.928 174.600 0.146 0.000 1.152 25 S CA 0.722 58.909 58.200 -0.022 0.000 0.835 25 S CB 1.078 64.278 63.200 -0.001 0.000 1.115 25 S HN 2.680 nan 8.310 nan 0.000 0.459 26 G N 1.412 110.268 108.800 0.094 0.000 2.136 26 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.242 26 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.242 26 G C -0.179 174.939 174.900 0.364 0.000 0.989 26 G CA 0.881 46.092 45.100 0.185 0.000 0.682 26 G HN 1.840 nan 8.290 nan 0.000 0.522 27 F N -3.597 116.393 119.950 0.067 0.000 2.842 27 F HA 0.647 5.171 4.527 -0.004 0.000 0.319 27 F C -0.184 175.740 175.800 0.205 0.000 1.159 27 F CA -0.971 57.112 58.000 0.138 0.000 0.902 27 F CB 0.287 39.361 39.000 0.124 0.000 1.311 27 F HN 0.019 nan 8.300 nan 0.000 0.453 28 T N 3.465 118.238 114.554 0.364 0.000 3.162 28 T HA 0.079 4.427 4.350 -0.003 0.000 0.264 28 T C 0.905 175.729 174.700 0.207 0.000 0.959 28 T CA 0.144 62.362 62.100 0.196 0.000 1.118 28 T CB -0.766 68.197 68.868 0.158 0.000 0.979 28 T HN 0.560 nan 8.240 nan 0.000 0.679 29 F N 3.530 123.358 119.950 -0.203 0.000 2.063 29 F HA -0.315 4.209 4.527 -0.004 0.000 0.296 29 F C 2.504 178.344 175.800 0.068 0.000 1.093 29 F CA 2.474 60.365 58.000 -0.182 0.000 1.229 29 F CB -0.475 38.397 39.000 -0.215 0.000 0.971 29 F HN 0.566 nan 8.300 nan 0.000 0.491 30 S N -0.702 115.025 115.700 0.046 0.000 2.522 30 S HA -0.078 4.390 4.470 -0.003 0.000 0.227 30 S C 2.040 176.617 174.600 -0.038 0.000 0.986 30 S CA 0.539 58.723 58.200 -0.028 0.000 0.929 30 S CB -0.552 62.679 63.200 0.051 0.000 0.769 30 S HN 0.559 nan 8.310 nan 0.000 0.529 31 R N -0.176 120.299 120.500 -0.041 0.000 2.115 31 R HA 0.079 4.417 4.340 -0.003 0.000 0.226 31 R C -0.371 175.729 176.300 -0.333 0.000 1.100 31 R CA 0.819 56.781 56.100 -0.230 0.000 0.980 31 R CB -0.006 30.059 30.300 -0.392 0.000 0.875 31 R HN 0.490 nan 8.270 nan 0.000 0.445 32 Y N -0.643 119.710 120.300 0.089 0.000 2.496 32 Y HA 0.522 5.070 4.550 -0.004 0.000 0.331 32 Y C 0.111 176.025 175.900 0.024 0.000 1.140 32 Y CA -1.198 56.947 58.100 0.075 0.000 1.166 32 Y CB 1.322 39.836 38.460 0.089 0.000 1.249 32 Y HN -0.015 nan 8.280 nan 0.000 0.479 33 A N 2.887 125.839 122.820 0.220 0.000 2.362 33 A HA 0.589 4.907 4.320 -0.003 0.000 0.276 33 A C -0.844 176.770 177.584 0.050 0.000 1.153 33 A CA -0.430 51.676 52.037 0.115 0.000 0.813 33 A CB -0.364 18.703 19.000 0.112 0.000 1.081 33 A HN 0.729 nan 8.150 nan 0.000 0.507 34 L N 2.357 123.577 121.223 -0.005 0.000 2.317 34 L HA 0.571 4.909 4.340 -0.003 0.000 0.281 34 L C 0.219 177.041 176.870 -0.080 0.000 1.024 34 L CA -0.260 54.532 54.840 -0.080 0.000 0.810 34 L CB 1.973 43.955 42.059 -0.129 0.000 1.240 34 L HN 0.694 nan 8.230 nan 0.000 0.427 35 S N 0.426 116.017 115.700 -0.183 0.000 2.632 35 S HA 0.606 5.074 4.470 -0.003 0.000 0.289 35 S C -1.660 172.738 174.600 -0.336 0.000 1.115 35 S CA -0.619 57.500 58.200 -0.134 0.000 0.889 35 S CB 1.699 64.901 63.200 0.004 0.000 1.116 35 S HN 0.399 nan 8.310 nan 0.000 0.486 36 W N 1.162 122.381 121.300 -0.135 0.000 2.532 36 W HA 0.678 5.337 4.660 -0.001 0.000 0.321 36 W C -1.111 175.306 176.519 -0.169 0.000 1.037 36 W CA -0.498 56.790 57.345 -0.094 0.000 1.220 36 W CB 1.422 30.884 29.460 0.002 0.000 1.361 36 W HN 0.312 nan 8.180 nan 0.000 0.468 37 V N 4.408 124.382 119.914 0.101 0.000 2.656 37 V HA 0.606 4.724 4.120 -0.003 0.000 0.307 37 V C -0.216 175.968 176.094 0.150 0.000 1.051 37 V CA -1.344 60.998 62.300 0.069 0.000 0.893 37 V CB 1.784 33.579 31.823 -0.047 0.000 0.999 37 V HN 0.577 nan 8.190 nan 0.000 0.426 38 R N 3.031 123.540 120.500 0.015 0.000 2.778 38 R HA 0.810 5.148 4.340 -0.003 0.000 0.277 38 R C -0.961 175.359 176.300 0.033 0.000 0.977 38 R CA -0.899 55.096 56.100 -0.175 0.000 0.950 38 R CB 2.296 32.132 30.300 -0.774 0.000 1.165 38 R HN 0.674 nan 8.270 nan 0.000 0.474 39 Q N 1.846 121.680 119.800 0.057 0.000 2.310 39 Q HA 0.263 4.601 4.340 -0.003 0.000 0.270 39 Q C -1.006 175.036 176.000 0.069 0.000 1.025 39 Q CA -0.650 55.233 55.803 0.133 0.000 0.772 39 Q CB 2.078 30.984 28.738 0.279 0.000 1.253 39 Q HN 0.844 nan 8.270 nan 0.000 0.450 40 T N 0.222 114.816 114.554 0.065 0.000 2.788 40 T HA 0.462 4.810 4.350 -0.003 0.000 0.280 40 T C 1.335 176.083 174.700 0.080 0.000 0.984 40 T CA -0.086 62.055 62.100 0.068 0.000 0.972 40 T CB 1.079 69.985 68.868 0.063 0.000 1.039 40 T HN 0.668 nan 8.240 nan 0.000 0.530 41 A N 1.110 123.981 122.820 0.085 0.000 1.948 41 A HA -0.142 4.176 4.320 -0.003 0.000 0.220 41 A C 1.680 179.310 177.584 0.076 0.000 1.177 41 A CA 1.931 54.021 52.037 0.089 0.000 0.636 41 A CB -1.286 17.774 19.000 0.100 0.000 0.815 41 A HN 0.980 nan 8.150 nan 0.000 0.449 42 D N -1.400 119.041 120.400 0.068 0.000 2.332 42 D HA 0.039 4.677 4.640 -0.003 0.000 0.244 42 D C 0.357 176.690 176.300 0.056 0.000 1.136 42 D CA 0.316 54.350 54.000 0.057 0.000 0.884 42 D CB -0.140 40.691 40.800 0.051 0.000 0.906 42 D HN 0.215 nan 8.370 nan 0.000 0.520 43 K N -0.562 119.877 120.400 0.065 0.000 3.185 43 K HA -0.266 4.052 4.320 -0.003 0.000 0.298 43 K C -0.189 176.449 176.600 0.064 0.000 1.178 43 K CA 0.608 56.934 56.287 0.066 0.000 0.882 43 K CB -2.145 30.384 32.500 0.048 0.000 1.218 43 K HN 0.520 nan 8.250 nan 0.000 0.454 44 R N 0.365 120.904 120.500 0.065 0.000 2.490 44 R HA 0.394 4.732 4.340 -0.003 0.000 0.280 44 R C 0.591 176.945 176.300 0.089 0.000 1.077 44 R CA -0.492 55.648 56.100 0.066 0.000 1.065 44 R CB 0.527 30.862 30.300 0.059 0.000 1.003 44 R HN 0.027 nan 8.270 nan 0.000 0.470 45 L N 1.966 123.251 121.223 0.102 0.000 2.289 45 L HA 0.334 4.672 4.340 -0.003 0.000 0.285 45 L C 0.112 177.071 176.870 0.149 0.000 1.049 45 L CA -0.201 54.729 54.840 0.150 0.000 0.804 45 L CB 1.299 43.466 42.059 0.180 0.000 1.195 45 L HN 0.630 nan 8.230 nan 0.000 0.428 46 E N 3.257 123.549 120.200 0.154 0.000 2.244 46 E HA 0.118 4.466 4.350 -0.003 0.000 0.260 46 E C -1.332 175.390 176.600 0.204 0.000 0.884 46 E CA -0.806 55.692 56.400 0.163 0.000 0.777 46 E CB 1.200 30.963 29.700 0.105 0.000 1.197 46 E HN 0.484 nan 8.360 nan 0.000 0.416 47 W N 5.753 127.091 121.300 0.064 0.000 2.257 47 W HA 0.092 4.750 4.660 -0.003 0.000 0.337 47 W C -0.322 176.255 176.519 0.098 0.000 1.321 47 W CA 0.162 57.543 57.345 0.060 0.000 1.267 47 W CB 0.867 30.345 29.460 0.030 0.000 1.187 47 W HN 0.416 nan 8.180 nan 0.000 0.565 48 V N 4.695 124.257 119.914 -0.588 0.000 2.721 48 V HA 0.486 4.604 4.120 -0.003 0.000 0.236 48 V C 0.792 176.307 176.094 -0.965 0.000 1.116 48 V CA 0.984 62.995 62.300 -0.482 0.000 1.148 48 V CB -0.593 31.209 31.823 -0.035 0.000 0.886 48 V HN 0.761 nan 8.190 nan 0.000 0.490 49 A N -0.989 121.202 122.820 -1.048 0.000 2.601 49 A HA 0.779 5.097 4.320 -0.003 0.000 0.291 49 A C -1.038 176.393 177.584 -0.255 0.000 1.075 49 A CA -0.270 51.327 52.037 -0.735 0.000 0.671 49 A CB 1.646 20.642 19.000 -0.006 0.000 1.277 49 A HN 0.155 nan 8.150 nan 0.000 0.417 50 S N -0.375 115.386 115.700 0.101 0.000 2.588 50 S HA 0.787 5.255 4.470 -0.003 0.000 0.275 50 S C -1.202 173.522 174.600 0.207 0.000 1.130 50 S CA -0.396 57.952 58.200 0.247 0.000 0.855 50 S CB 1.727 65.163 63.200 0.394 0.000 1.116 50 S HN 1.033 nan 8.310 nan 0.000 0.472 51 I N 2.220 122.884 120.570 0.156 0.000 2.512 51 I HA 0.521 4.689 4.170 -0.003 0.000 0.287 51 I C -1.155 175.035 176.117 0.122 0.000 1.069 51 I CA -0.664 60.718 61.300 0.137 0.000 1.056 51 I CB 1.131 39.195 38.000 0.107 0.000 1.229 51 I HN 0.440 nan 8.210 nan 0.000 0.429 52 V N 5.456 125.473 119.914 0.172 0.000 3.134 52 V HA 0.235 4.353 4.120 -0.003 0.000 0.313 52 V C 1.357 177.521 176.094 0.116 0.000 1.069 52 V CA 0.192 62.592 62.300 0.167 0.000 1.048 52 V CB 1.577 33.566 31.823 0.277 0.000 1.119 52 V HN 0.915 nan 8.190 nan 0.000 0.461 53 S N 1.214 116.971 115.700 0.095 0.000 2.420 53 S HA -0.152 4.316 4.470 -0.003 0.000 0.237 53 S C 1.807 176.442 174.600 0.057 0.000 1.023 53 S CA 1.354 59.580 58.200 0.044 0.000 0.991 53 S CB -0.815 62.393 63.200 0.013 0.000 0.792 53 S HN 1.125 nan 8.310 nan 0.000 0.488 54 G N 0.664 109.518 108.800 0.091 0.000 2.559 54 G HA2 0.340 4.298 3.960 -0.003 0.000 0.216 54 G HA3 0.340 4.298 3.960 -0.003 0.000 0.216 54 G C 1.184 176.130 174.900 0.076 0.000 1.126 54 G CA 0.205 45.356 45.100 0.085 0.000 0.778 54 G HN 1.414 nan 8.290 nan 0.000 0.543 55 G N -0.293 108.555 108.800 0.080 0.000 2.234 55 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.235 55 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.235 55 G C 0.381 175.309 174.900 0.046 0.000 0.997 55 G CA -0.002 45.136 45.100 0.064 0.000 0.623 55 G HN 0.527 nan 8.290 nan 0.000 0.514 56 N N 2.076 120.812 118.700 0.060 0.000 2.458 56 N HA 0.348 5.086 4.740 -0.003 0.000 0.258 56 N C 0.507 175.931 175.510 -0.144 0.000 1.219 56 N CA 1.453 54.479 53.050 -0.040 0.000 0.902 56 N CB 0.939 39.488 38.487 0.103 0.000 1.076 56 N HN 0.725 nan 8.380 nan 0.000 0.455 57 T N -0.692 113.583 114.554 -0.465 0.000 2.912 57 T HA 0.673 5.021 4.350 -0.003 0.000 0.288 57 T C -0.947 173.125 174.700 -1.047 0.000 1.030 57 T CA -0.675 61.123 62.100 -0.502 0.000 1.020 57 T CB 0.952 69.627 68.868 -0.322 0.000 1.056 57 T HN 0.366 nan 8.240 nan 0.000 0.480 58 Y N -0.220 119.822 120.300 -0.430 0.000 2.534 58 Y HA 0.681 5.229 4.550 -0.004 0.000 0.345 58 Y C -1.064 174.550 175.900 -0.476 0.000 1.031 58 Y CA -1.305 56.642 58.100 -0.255 0.000 1.022 58 Y CB 1.761 40.305 38.460 0.139 0.000 1.292 58 Y HN 0.720 nan 8.280 nan 0.000 0.459 59 Y N -0.613 119.900 120.300 0.355 0.000 2.634 59 Y HA 0.621 5.170 4.550 -0.002 0.000 0.340 59 Y C 0.019 176.061 175.900 0.237 0.000 1.058 59 Y CA -1.560 56.587 58.100 0.079 0.000 1.081 59 Y CB 1.892 40.364 38.460 0.020 0.000 1.295 59 Y HN 0.538 nan 8.280 nan 0.000 0.487 60 S N -0.556 115.281 115.700 0.229 0.000 2.646 60 S HA 0.450 4.918 4.470 -0.003 0.000 0.276 60 S C 1.173 175.864 174.600 0.151 0.000 1.222 60 S CA -0.148 58.226 58.200 0.291 0.000 1.014 60 S CB 1.267 64.582 63.200 0.192 0.000 0.991 60 S HN 1.007 nan 8.310 nan 0.000 0.533 61 G N 1.709 110.589 108.800 0.134 0.000 2.529 61 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.219 61 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.219 61 G C 1.688 176.581 174.900 -0.011 0.000 1.177 61 G CA 1.436 46.575 45.100 0.065 0.000 0.773 61 G HN 1.220 nan 8.290 nan 0.000 0.573 62 S N -0.092 115.587 115.700 -0.036 0.000 2.400 62 S HA -0.081 4.387 4.470 -0.003 0.000 0.232 62 S C 2.222 176.672 174.600 -0.250 0.000 1.025 62 S CA 1.544 59.680 58.200 -0.106 0.000 0.993 62 S CB -0.347 62.803 63.200 -0.084 0.000 0.808 62 S HN 0.146 nan 8.310 nan 0.000 0.478 63 V N 1.377 121.106 119.914 -0.309 0.000 2.379 63 V HA 0.055 4.173 4.120 -0.003 0.000 0.243 63 V C 1.058 176.902 176.094 -0.417 0.000 1.035 63 V CA 0.680 62.619 62.300 -0.602 0.000 1.035 63 V CB -0.654 30.872 31.823 -0.494 0.000 0.673 63 V HN 0.344 nan 8.190 nan 0.000 0.457 64 K N 0.765 121.050 120.400 -0.192 0.000 2.490 64 K HA -0.172 4.146 4.320 -0.003 0.000 0.264 64 K C 1.324 177.818 176.600 -0.178 0.000 1.027 64 K CA 1.237 57.444 56.287 -0.132 0.000 1.139 64 K CB -0.668 31.838 32.500 0.009 0.000 0.792 64 K HN 0.717 nan 8.250 nan 0.000 0.479 65 G N 3.481 112.157 108.800 -0.208 0.000 2.304 65 G HA2 -0.379 3.579 3.960 -0.003 0.000 0.252 65 G HA3 -0.379 3.579 3.960 -0.003 0.000 0.252 65 G C 1.107 175.928 174.900 -0.131 0.000 1.014 65 G CA 0.642 45.657 45.100 -0.140 0.000 0.619 65 G HN 0.626 nan 8.290 nan 0.000 0.525 66 R N -1.201 119.205 120.500 -0.158 0.000 2.191 66 R HA 0.380 4.718 4.340 -0.003 0.000 0.196 66 R C 0.480 176.897 176.300 0.195 0.000 0.991 66 R CA 0.348 56.439 56.100 -0.015 0.000 1.075 66 R CB 0.221 30.496 30.300 -0.041 0.000 1.040 66 R HN 0.275 nan 8.270 nan 0.000 0.526 67 F N 0.939 120.705 119.950 -0.305 0.000 2.440 67 F HA 0.423 4.947 4.527 -0.005 0.000 0.328 67 F C 0.239 175.759 175.800 -0.466 0.000 1.070 67 F CA -1.177 56.630 58.000 -0.321 0.000 1.011 67 F CB 1.687 40.533 39.000 -0.257 0.000 1.226 67 F HN -0.272 nan 8.300 nan 0.000 0.491 68 T N 3.234 117.749 114.554 -0.065 0.000 3.031 68 T HA 0.423 4.771 4.350 -0.003 0.000 0.305 68 T C -0.671 174.125 174.700 0.160 0.000 0.985 68 T CA -0.380 61.732 62.100 0.020 0.000 1.008 68 T CB 1.479 70.347 68.868 0.000 0.000 1.005 68 T HN 0.518 nan 8.240 nan 0.000 0.444 69 I N 3.521 124.326 120.570 0.392 0.000 2.428 69 I HA 0.728 4.896 4.170 -0.003 0.000 0.296 69 I C -0.105 176.180 176.117 0.280 0.000 0.985 69 I CA 0.010 61.498 61.300 0.312 0.000 1.260 69 I CB 0.879 39.104 38.000 0.374 0.000 1.389 69 I HN 0.847 nan 8.210 nan 0.000 0.484 70 S N 6.747 122.632 115.700 0.310 0.000 2.656 70 S HA 0.738 5.206 4.470 -0.003 0.000 0.273 70 S C -1.074 173.754 174.600 0.381 0.000 1.168 70 S CA -1.093 57.282 58.200 0.291 0.000 0.817 70 S CB 2.034 65.377 63.200 0.238 0.000 1.146 70 S HN 0.875 nan 8.310 nan 0.000 0.475 71 R N -0.345 120.369 120.500 0.355 0.000 2.698 71 R HA 0.676 5.014 4.340 -0.003 0.000 0.275 71 R C -2.197 174.350 176.300 0.411 0.000 1.001 71 R CA -0.682 55.670 56.100 0.421 0.000 0.896 71 R CB 1.454 31.967 30.300 0.355 0.000 1.218 71 R HN 0.563 nan 8.270 nan 0.000 0.462 72 D N 3.808 124.449 120.400 0.402 0.000 2.479 72 D HA 0.245 4.883 4.640 -0.003 0.000 0.247 72 D C 1.025 177.410 176.300 0.142 0.000 1.119 72 D CA -0.757 53.401 54.000 0.263 0.000 0.922 72 D CB 0.585 41.558 40.800 0.289 0.000 1.014 72 D HN 0.710 nan 8.370 nan 0.000 0.510 73 I N 1.792 122.519 120.570 0.260 0.000 2.236 73 I HA -0.351 3.817 4.170 -0.003 0.000 0.249 73 I C 2.298 178.436 176.117 0.034 0.000 1.102 73 I CA 1.425 62.895 61.300 0.284 0.000 1.365 73 I CB -0.187 37.959 38.000 0.244 0.000 1.051 73 I HN 0.368 nan 8.210 nan 0.000 0.420 74 A N 0.978 123.805 122.820 0.012 0.000 1.877 74 A HA -0.163 4.155 4.320 -0.003 0.000 0.216 74 A C 2.369 179.890 177.584 -0.106 0.000 1.186 74 A CA 1.439 53.457 52.037 -0.031 0.000 0.620 74 A CB -0.466 18.533 19.000 -0.001 0.000 0.822 74 A HN 0.371 nan 8.150 nan 0.000 0.443 75 R N -0.980 119.441 120.500 -0.133 0.000 2.275 75 R HA 0.108 4.446 4.340 -0.003 0.000 0.199 75 R C -0.345 175.736 176.300 -0.365 0.000 0.989 75 R CA 0.491 56.486 56.100 -0.176 0.000 1.016 75 R CB -0.307 29.940 30.300 -0.089 0.000 0.918 75 R HN 0.681 nan 8.270 nan 0.000 0.473 76 N N 0.715 119.013 118.700 -0.669 0.000 2.753 76 N HA -0.157 4.581 4.740 -0.003 0.000 0.252 76 N C -1.342 173.473 175.510 -1.159 0.000 1.071 76 N CA 0.119 52.359 53.050 -1.350 0.000 0.690 76 N CB -0.730 37.308 38.487 -0.748 0.000 0.906 76 N HN 0.194 nan 8.380 nan 0.000 0.552 77 I N 0.897 120.886 120.570 -0.968 0.000 2.569 77 I HA 0.376 4.544 4.170 -0.003 0.000 0.290 77 I C -0.632 175.321 176.117 -0.274 0.000 1.088 77 I CA -0.870 60.115 61.300 -0.524 0.000 1.047 77 I CB 1.922 39.614 38.000 -0.514 0.000 1.237 77 I HN -0.036 nan 8.210 nan 0.000 0.421 78 L N 6.976 128.149 121.223 -0.084 0.000 2.309 78 L HA 0.580 4.918 4.340 -0.003 0.000 0.282 78 L C -1.478 175.414 176.870 0.036 0.000 1.036 78 L CA 0.074 54.990 54.840 0.127 0.000 0.806 78 L CB 0.857 43.019 42.059 0.171 0.000 1.220 78 L HN 0.317 nan 8.230 nan 0.000 0.429 79 Y N 4.576 125.150 120.300 0.455 0.000 2.587 79 Y HA 0.726 5.273 4.550 -0.004 0.000 0.337 79 Y C -0.800 175.193 175.900 0.155 0.000 1.065 79 Y CA -0.942 57.342 58.100 0.307 0.000 1.126 79 Y CB 1.860 40.394 38.460 0.124 0.000 1.279 79 Y HN 0.517 nan 8.280 nan 0.000 0.489 80 L N 2.533 123.684 121.223 -0.121 0.000 2.504 80 L HA 0.463 4.801 4.340 -0.003 0.000 0.265 80 L C -1.221 175.381 176.870 -0.446 0.000 0.975 80 L CA -0.698 53.799 54.840 -0.572 0.000 0.864 80 L CB 1.388 42.514 42.059 -1.555 0.000 1.212 80 L HN 0.660 nan 8.230 nan 0.000 0.416 81 Q N 4.789 124.415 119.800 -0.290 0.000 2.267 81 Q HA 0.678 5.016 4.340 -0.003 0.000 0.255 81 Q C -1.360 174.376 176.000 -0.439 0.000 0.923 81 Q CA 0.321 55.950 55.803 -0.290 0.000 0.925 81 Q CB 1.149 29.790 28.738 -0.162 0.000 1.195 81 Q HN 0.727 nan 8.270 nan 0.000 0.417 82 M N 2.346 121.633 119.600 -0.521 0.000 2.535 82 M HA 0.619 5.097 4.480 -0.003 0.000 0.314 82 M C -0.753 175.393 176.300 -0.256 0.000 1.153 82 M CA -0.761 54.125 55.300 -0.691 0.000 0.924 82 M CB 2.440 34.413 32.600 -1.045 0.000 1.710 82 M HN 0.878 nan 8.290 nan 0.000 0.451 83 S N -0.469 115.215 115.700 -0.028 0.000 2.638 83 S HA 0.578 5.046 4.470 -0.003 0.000 0.274 83 S C -0.195 174.458 174.600 0.089 0.000 1.157 83 S CA -0.713 57.494 58.200 0.012 0.000 0.826 83 S CB 1.661 64.859 63.200 -0.004 0.000 1.139 83 S HN 0.762 nan 8.310 nan 0.000 0.474 84 S N -0.022 115.702 115.700 0.039 0.000 3.521 84 S HA -0.145 4.323 4.470 -0.003 0.000 0.362 84 S C 0.267 174.911 174.600 0.073 0.000 1.044 84 S CA 0.500 58.724 58.200 0.040 0.000 1.091 84 S CB -1.966 61.250 63.200 0.026 0.000 0.908 84 S HN 0.682 nan 8.310 nan 0.000 0.473 85 L N 1.253 122.524 121.223 0.080 0.000 2.628 85 L HA 0.032 4.370 4.340 -0.003 0.000 0.274 85 L C 1.136 178.054 176.870 0.080 0.000 1.209 85 L CA 0.765 55.669 54.840 0.106 0.000 0.930 85 L CB 0.104 42.191 42.059 0.047 0.000 1.183 85 L HN 0.313 nan 8.230 nan 0.000 0.492 86 R N 1.609 122.166 120.500 0.094 0.000 2.674 86 R HA 0.234 4.572 4.340 -0.003 0.000 0.266 86 R C 1.051 177.399 176.300 0.081 0.000 1.016 86 R CA -0.613 55.527 56.100 0.066 0.000 1.062 86 R CB 1.333 31.660 30.300 0.045 0.000 1.142 86 R HN 0.557 nan 8.270 nan 0.000 0.517 87 S N 0.756 116.496 115.700 0.067 0.000 2.387 87 S HA -0.236 4.232 4.470 -0.003 0.000 0.230 87 S C 1.613 176.267 174.600 0.091 0.000 1.035 87 S CA 1.908 60.154 58.200 0.077 0.000 1.014 87 S CB -0.115 63.120 63.200 0.059 0.000 0.836 87 S HN 0.701 nan 8.310 nan 0.000 0.466 88 E N -0.029 120.217 120.200 0.077 0.000 2.331 88 E HA -0.188 4.160 4.350 -0.003 0.000 0.199 88 E C 0.736 177.406 176.600 0.116 0.000 1.008 88 E CA 1.352 57.799 56.400 0.078 0.000 0.843 88 E CB -0.164 29.566 29.700 0.050 0.000 0.761 88 E HN 0.588 nan 8.360 nan 0.000 0.507 89 D N 0.335 120.831 120.400 0.160 0.000 2.347 89 D HA -0.030 4.608 4.640 -0.003 0.000 0.213 89 D C 0.102 176.586 176.300 0.306 0.000 0.985 89 D CA 0.375 54.539 54.000 0.273 0.000 0.879 89 D CB 0.037 41.041 40.800 0.340 0.000 0.919 89 D HN 0.028 nan 8.370 nan 0.000 0.526 90 T N 1.694 116.373 114.554 0.208 0.000 2.831 90 T HA 0.362 4.710 4.350 -0.003 0.000 0.291 90 T C 0.275 175.102 174.700 0.212 0.000 0.981 90 T CA 0.204 62.425 62.100 0.202 0.000 1.174 90 T CB 0.556 69.517 68.868 0.157 0.000 0.929 90 T HN 0.202 nan 8.240 nan 0.000 0.532 91 A N 3.958 126.942 122.820 0.275 0.000 2.452 91 A HA 0.611 4.929 4.320 -0.003 0.000 0.294 91 A C -1.255 176.451 177.584 0.203 0.000 1.010 91 A CA -1.004 51.130 52.037 0.161 0.000 0.613 91 A CB 0.742 19.738 19.000 -0.006 0.000 1.363 91 A HN 0.655 nan 8.150 nan 0.000 0.463 92 M N 1.232 120.861 119.600 0.048 0.000 2.084 92 M HA 0.639 5.117 4.480 -0.003 0.000 0.351 92 M C -1.848 174.375 176.300 -0.129 0.000 1.240 92 M CA -0.139 55.145 55.300 -0.026 0.000 1.083 92 M CB -0.317 32.196 32.600 -0.145 0.000 1.593 92 M HN 0.446 nan 8.290 nan 0.000 0.463 93 Y N 5.356 125.577 120.300 -0.132 0.000 2.341 93 Y HA 0.457 5.003 4.550 -0.006 0.000 0.340 93 Y C -1.117 174.800 175.900 0.029 0.000 0.997 93 Y CA -0.131 57.994 58.100 0.041 0.000 1.149 93 Y CB 0.541 39.067 38.460 0.110 0.000 1.171 93 Y HN 0.570 nan 8.280 nan 0.000 0.494 94 Y N 1.624 122.130 120.300 0.344 0.000 2.509 94 Y HA 0.595 5.143 4.550 -0.003 0.000 0.341 94 Y C 0.031 175.893 175.900 -0.064 0.000 1.038 94 Y CA -1.255 56.963 58.100 0.197 0.000 1.089 94 Y CB 1.499 40.123 38.460 0.272 0.000 1.241 94 Y HN 0.669 nan 8.280 nan 0.000 0.468 95 c N 0.618 119.120 118.600 -0.162 0.000 2.456 95 c HA 1.029 5.597 4.570 -0.003 0.000 0.325 95 c C -0.236 173.576 174.090 -0.464 0.000 1.217 95 c CA -0.766 55.167 56.329 -0.660 0.000 1.687 95 c CB 0.327 42.152 42.510 -1.142 0.000 2.270 95 c HN 1.026 nan 8.230 nan 0.000 0.499 96 A N 2.766 125.254 122.820 -0.553 0.000 2.556 96 A HA 0.892 5.210 4.320 -0.003 0.000 0.294 96 A C -0.948 176.439 177.584 -0.329 0.000 1.091 96 A CA -0.683 51.048 52.037 -0.510 0.000 0.704 96 A CB 1.421 19.803 19.000 -1.030 0.000 1.300 96 A HN 1.022 nan 8.150 nan 0.000 0.406 97 R N 0.817 121.174 120.500 -0.240 0.000 2.532 97 R HA 0.649 4.987 4.340 -0.003 0.000 0.295 97 R C 0.111 176.317 176.300 -0.156 0.000 0.968 97 R CA -0.184 55.791 56.100 -0.208 0.000 0.916 97 R CB 1.598 31.661 30.300 -0.394 0.000 1.124 97 R HN 1.038 nan 8.270 nan 0.000 0.463 98 A N 2.861 125.642 122.820 -0.065 0.000 2.425 98 A HA -0.048 4.270 4.320 -0.003 0.000 0.242 98 A C 0.311 177.918 177.584 0.038 0.000 1.077 98 A CA -0.189 51.853 52.037 0.008 0.000 0.781 98 A CB 0.140 19.198 19.000 0.098 0.000 1.020 98 A HN 0.881 nan 8.150 nan 0.000 0.494 99 Y N 0.862 121.078 120.300 -0.140 0.000 2.242 99 Y HA 0.056 4.604 4.550 -0.003 0.000 0.291 99 Y C 0.018 175.966 175.900 0.081 0.000 1.137 99 Y CA 1.570 59.584 58.100 -0.143 0.000 1.181 99 Y CB -0.212 38.087 38.460 -0.268 0.000 0.989 99 Y HN 0.765 nan 8.280 nan 0.000 0.527 100 Y N -3.443 116.953 120.300 0.159 0.000 2.458 100 Y HA 0.493 5.041 4.550 -0.003 0.000 0.330 100 Y C 0.152 176.125 175.900 0.122 0.000 1.292 100 Y CA -1.693 56.488 58.100 0.136 0.000 1.262 100 Y CB 0.112 38.536 38.460 -0.059 0.000 1.324 100 Y HN 0.308 nan 8.280 nan 0.000 0.468 101 G N 1.776 110.788 108.800 0.353 0.000 2.591 101 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.298 101 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.298 101 G C -0.255 174.886 174.900 0.401 0.000 1.195 101 G CA 0.932 46.188 45.100 0.260 0.000 0.989 101 G HN 1.041 nan 8.290 nan 0.000 0.551 102 Y N 0.646 120.957 120.300 0.018 0.000 2.720 102 Y HA 0.530 5.079 4.550 -0.002 0.000 0.277 102 Y C 0.814 176.665 175.900 -0.082 0.000 1.144 102 Y CA -0.853 57.220 58.100 -0.046 0.000 1.221 102 Y CB 0.140 38.554 38.460 -0.077 0.000 1.163 102 Y HN 0.329 nan 8.280 nan 0.000 0.537 103 V N 0.102 120.025 119.914 0.015 0.000 2.334 103 V HA 0.746 4.864 4.120 -0.003 0.000 0.281 103 V C 0.534 176.545 176.094 -0.138 0.000 1.016 103 V CA -0.647 61.569 62.300 -0.140 0.000 0.832 103 V CB 0.773 32.362 31.823 -0.390 0.000 0.999 103 V HN 0.540 nan 8.190 nan 0.000 0.439 104 G N 4.492 113.250 108.800 -0.071 0.000 2.731 104 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.686 104 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.686 104 G C -1.069 173.820 174.900 -0.018 0.000 1.395 104 G CA -0.768 44.307 45.100 -0.042 0.000 0.870 104 G HN 0.748 nan 8.290 nan 0.000 0.591 105 L N 1.482 122.727 121.223 0.037 0.000 2.316 105 L HA 0.663 5.001 4.340 -0.003 0.000 0.280 105 L C 0.776 177.767 176.870 0.202 0.000 1.006 105 L CA -1.062 53.798 54.840 0.033 0.000 0.836 105 L CB 1.491 43.566 42.059 0.027 0.000 1.221 105 L HN 0.897 nan 8.230 nan 0.000 0.418 106 V N -1.152 118.779 119.914 0.028 0.000 3.113 106 V HA 0.553 4.671 4.120 -0.003 0.000 0.316 106 V C 0.372 176.517 176.094 0.084 0.000 1.125 106 V CA -0.736 61.570 62.300 0.011 0.000 1.026 106 V CB 1.628 33.305 31.823 -0.245 0.000 1.080 106 V HN 0.818 nan 8.190 nan 0.000 0.444 107 H N -1.503 117.618 119.070 0.086 0.000 2.741 107 H HA -0.157 4.397 4.556 -0.004 0.000 0.305 107 H C -0.557 174.853 175.328 0.136 0.000 1.169 107 H CA 1.238 57.316 56.048 0.050 0.000 1.144 107 H CB -1.066 28.651 29.762 -0.075 0.000 1.397 107 H HN 0.773 nan 8.280 nan 0.000 0.409 108 W N 0.998 122.263 121.300 -0.059 0.000 2.274 108 W HA 0.305 4.962 4.660 -0.005 0.000 0.345 108 W C 1.493 178.034 176.519 0.036 0.000 1.265 108 W CA 1.065 58.382 57.345 -0.046 0.000 1.293 108 W CB 0.326 29.678 29.460 -0.180 0.000 1.175 108 W HN 0.352 nan 8.180 nan 0.000 0.577 109 G N 0.925 109.918 108.800 0.322 0.000 2.543 109 G HA2 0.119 4.077 3.960 -0.003 0.000 0.290 109 G HA3 0.119 4.077 3.960 -0.003 0.000 0.290 109 G C 0.431 175.554 174.900 0.371 0.000 1.310 109 G CA -0.468 44.791 45.100 0.265 0.000 1.025 109 G HN 0.423 nan 8.290 nan 0.000 0.502 110 Q N -0.402 119.556 119.800 0.263 0.000 2.436 110 Q HA 0.158 4.496 4.340 -0.003 0.000 0.209 110 Q C 1.357 177.521 176.000 0.273 0.000 0.965 110 Q CA 0.902 56.865 55.803 0.267 0.000 0.910 110 Q CB -0.234 28.591 28.738 0.145 0.000 0.980 110 Q HN 1.156 nan 8.270 nan 0.000 0.491 111 G N 0.255 109.172 108.800 0.196 0.000 2.730 111 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.686 111 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.686 111 G C -0.779 174.101 174.900 -0.034 0.000 1.343 111 G CA -0.130 44.911 45.100 -0.098 0.000 0.826 111 G HN 0.144 nan 8.290 nan 0.000 0.582 112 T N -0.140 114.402 114.554 -0.019 0.000 2.886 112 T HA 0.586 4.934 4.350 -0.003 0.000 0.292 112 T C -0.509 174.203 174.700 0.019 0.000 1.012 112 T CA -0.384 61.727 62.100 0.018 0.000 0.982 112 T CB 1.263 70.166 68.868 0.059 0.000 1.018 112 T HN 1.414 nan 8.240 nan 0.000 0.451 113 L N 5.910 127.133 121.223 -0.001 0.000 2.292 113 L HA 0.730 5.068 4.340 -0.003 0.000 0.284 113 L C -0.975 175.895 176.870 0.000 0.000 1.065 113 L CA -0.148 54.705 54.840 0.021 0.000 0.806 113 L CB 1.215 43.271 42.059 -0.005 0.000 1.175 113 L HN 0.454 nan 8.230 nan 0.000 0.431 114 V N 4.235 124.180 119.914 0.052 0.000 2.350 114 V HA 0.440 4.558 4.120 -0.003 0.000 0.285 114 V C -0.178 175.949 176.094 0.055 0.000 1.014 114 V CA -0.477 61.809 62.300 -0.023 0.000 0.831 114 V CB 1.492 33.193 31.823 -0.203 0.000 1.000 114 V HN 0.844 nan 8.190 nan 0.000 0.433 115 T N 4.711 119.277 114.554 0.020 0.000 2.756 115 T HA 0.507 4.855 4.350 -0.003 0.000 0.290 115 T C -0.244 174.500 174.700 0.073 0.000 0.985 115 T CA -0.348 61.788 62.100 0.060 0.000 0.955 115 T CB 1.438 70.308 68.868 0.003 0.000 0.930 115 T HN 0.308 nan 8.240 nan 0.000 0.451 116 V N 3.480 123.458 119.914 0.106 0.000 2.328 116 V HA 0.777 4.895 4.120 -0.003 0.000 0.278 116 V C 0.124 176.295 176.094 0.127 0.000 1.021 116 V CA -0.335 62.023 62.300 0.096 0.000 0.838 116 V CB 0.998 32.873 31.823 0.086 0.000 0.999 116 V HN 0.950 nan 8.190 nan 0.000 0.447 117 S N 3.097 118.881 115.700 0.139 0.000 2.615 117 S HA 0.417 4.885 4.470 -0.003 0.000 0.268 117 S C 0.568 175.230 174.600 0.104 0.000 1.146 117 S CA 0.119 58.403 58.200 0.139 0.000 0.818 117 S CB 2.071 65.420 63.200 0.248 0.000 1.111 117 S HN 0.481 nan 8.310 nan 0.000 0.465 118 S N 0.909 116.635 115.700 0.043 0.000 2.492 118 S HA 0.408 4.876 4.470 -0.003 0.000 0.218 118 S C 0.928 175.519 174.600 -0.015 0.000 1.016 118 S CA 0.359 58.568 58.200 0.014 0.000 0.916 118 S CB -0.148 63.045 63.200 -0.012 0.000 0.791 118 S HN 1.056 nan 8.310 nan 0.000 0.513 119 A N 2.943 125.702 122.820 -0.102 0.000 2.520 119 A HA 0.248 4.566 4.320 -0.003 0.000 0.235 119 A C 0.449 178.006 177.584 -0.046 0.000 1.065 119 A CA -0.050 51.834 52.037 -0.256 0.000 0.764 119 A CB -0.026 18.488 19.000 -0.809 0.000 1.002 119 A HN 0.526 nan 8.150 nan 0.000 0.502 120 K N 1.166 121.554 120.400 -0.020 0.000 2.098 120 K HA 0.491 4.809 4.320 -0.003 0.000 0.258 120 K C -0.502 176.257 176.600 0.264 0.000 0.973 120 K CA -0.442 55.918 56.287 0.121 0.000 0.898 120 K CB 0.676 33.215 32.500 0.064 0.000 1.057 120 K HN 0.440 nan 8.250 nan 0.000 0.447 121 T N 2.413 117.146 114.554 0.299 0.000 2.905 121 T HA 0.042 4.390 4.350 -0.003 0.000 0.299 121 T C -0.458 174.414 174.700 0.288 0.000 1.024 121 T CA 0.200 62.507 62.100 0.345 0.000 1.151 121 T CB 0.138 69.131 68.868 0.209 0.000 0.987 121 T HN 0.612 nan 8.240 nan 0.000 0.535 122 T N 5.970 120.738 114.554 0.357 0.000 2.921 122 T HA 0.437 4.785 4.350 -0.003 0.000 0.297 122 T C -2.695 172.149 174.700 0.241 0.000 1.013 122 T CA -1.383 60.862 62.100 0.242 0.000 0.990 122 T CB 1.891 70.864 68.868 0.176 0.000 1.023 122 T HN 0.200 nan 8.240 nan 0.000 0.447 123 P HA 0.229 nan 4.420 nan 0.000 0.271 123 P C -2.397 174.928 177.300 0.041 0.000 1.218 123 P CA -1.224 61.957 63.100 0.136 0.000 0.780 123 P CB -0.122 31.640 31.700 0.104 0.000 0.901 124 P HA 0.119 nan 4.420 nan 0.000 0.276 124 P C -0.679 176.568 177.300 -0.089 0.000 1.244 124 P CA -0.104 62.977 63.100 -0.033 0.000 0.801 124 P CB 0.837 32.422 31.700 -0.191 0.000 1.006 125 S N 0.219 115.831 115.700 -0.147 0.000 2.454 125 S HA 0.402 4.870 4.470 -0.003 0.000 0.306 125 S C -0.435 173.811 174.600 -0.591 0.000 1.100 125 S CA -0.588 57.390 58.200 -0.370 0.000 1.087 125 S CB 0.543 63.516 63.200 -0.378 0.000 1.019 125 S HN 0.171 nan 8.310 nan 0.000 0.480 126 V N 5.601 125.165 119.914 -0.583 0.000 2.334 126 V HA 0.433 4.551 4.120 -0.003 0.000 0.281 126 V C -1.429 174.428 176.094 -0.395 0.000 1.016 126 V CA -0.627 61.420 62.300 -0.422 0.000 0.832 126 V CB 0.398 32.088 31.823 -0.221 0.000 0.999 126 V HN 0.772 nan 8.190 nan 0.000 0.439 127 Y N 6.341 126.657 120.300 0.027 0.000 2.352 127 Y HA 0.554 5.102 4.550 -0.004 0.000 0.339 127 Y C -2.102 173.830 175.900 0.053 0.000 0.992 127 Y CA -3.444 54.680 58.100 0.039 0.000 1.100 127 Y CB 1.661 40.147 38.460 0.043 0.000 1.192 127 Y HN 0.410 nan 8.280 nan 0.000 0.458 128 P HA 0.209 nan 4.420 nan 0.000 0.275 128 P C -0.872 176.528 177.300 0.167 0.000 1.228 128 P CA -0.120 63.087 63.100 0.179 0.000 0.786 128 P CB 1.524 33.325 31.700 0.168 0.000 0.927 129 L N 2.289 123.602 121.223 0.150 0.000 2.337 129 L HA 0.545 4.883 4.340 -0.003 0.000 0.269 129 L C 0.404 177.302 176.870 0.046 0.000 1.018 129 L CA -0.675 54.226 54.840 0.102 0.000 0.876 129 L CB 1.212 43.332 42.059 0.103 0.000 1.236 129 L HN 0.386 nan 8.230 nan 0.000 0.436 130 A N 4.662 127.527 122.820 0.075 0.000 2.324 130 A HA 0.874 5.192 4.320 -0.003 0.000 0.330 130 A C -2.244 175.393 177.584 0.088 0.000 1.165 130 A CA -1.348 50.745 52.037 0.094 0.000 0.813 130 A CB 0.697 19.840 19.000 0.239 0.000 1.197 130 A HN 0.419 nan 8.150 nan 0.000 0.484 131 P HA 0.234 nan 4.420 nan 0.000 0.287 131 P C 0.389 177.748 177.300 0.099 0.000 1.282 131 P CA 0.096 63.247 63.100 0.086 0.000 0.804 131 P CB 0.348 32.120 31.700 0.120 0.000 1.323 132 G N -1.089 107.760 108.800 0.080 0.000 2.873 132 G HA2 0.473 4.431 3.960 -0.003 0.000 0.340 132 G HA3 0.473 4.431 3.960 -0.003 0.000 0.340 132 G C 0.250 175.191 174.900 0.069 0.000 1.171 132 G CA 0.607 45.746 45.100 0.065 0.000 1.113 132 G HN 0.767 nan 8.290 nan 0.000 0.471 133 S N 1.299 117.044 115.700 0.076 0.000 4.116 133 S HA -0.281 4.187 4.470 -0.003 0.000 0.623 133 S C 1.585 176.227 174.600 0.071 0.000 1.933 133 S CA 1.598 59.835 58.200 0.060 0.000 4.224 133 S CB -1.314 61.909 63.200 0.038 0.000 0.208 133 S HN 2.130 nan 8.310 nan 0.000 0.527 134 A N 0.943 123.792 122.820 0.050 0.000 1.895 134 A HA 0.802 5.120 4.320 -0.003 0.000 0.198 134 A C 1.242 178.851 177.584 0.042 0.000 1.709 134 A CA 1.076 53.142 52.037 0.049 0.000 1.194 134 A CB -0.311 18.703 19.000 0.023 0.000 1.260 134 A HN 2.235 nan 8.150 nan 0.000 0.441 135 A N 1.647 124.486 122.820 0.031 0.000 2.535 135 A HA 0.437 4.755 4.320 -0.003 0.000 0.290 135 A C 0.557 178.158 177.584 0.028 0.000 1.270 135 A CA 1.147 53.199 52.037 0.025 0.000 0.937 135 A CB -1.241 17.771 19.000 0.019 0.000 1.096 135 A HN 1.106 nan 8.150 nan 0.000 0.534 136 Q N 0.852 120.670 119.800 0.030 0.000 2.122 136 Q HA -0.067 4.271 4.340 -0.003 0.000 0.235 136 Q C -0.257 175.763 176.000 0.033 0.000 0.684 136 Q CA 0.420 56.240 55.803 0.029 0.000 1.441 136 Q CB -2.103 26.653 28.738 0.030 0.000 0.922 136 Q HN 0.586 nan 8.270 nan 0.000 0.946 137 T N 1.845 116.419 114.554 0.034 0.000 2.728 137 T HA 0.416 4.764 4.350 -0.003 0.000 0.296 137 T C 0.099 174.816 174.700 0.029 0.000 0.940 137 T CA 0.230 62.353 62.100 0.038 0.000 1.013 137 T CB 0.407 69.300 68.868 0.041 0.000 0.912 137 T HN 0.478 nan 8.240 nan 0.000 0.484 138 N N 2.802 121.519 118.700 0.028 0.000 2.823 138 N HA 0.217 4.955 4.740 -0.003 0.000 0.324 138 N C 1.447 176.970 175.510 0.022 0.000 1.336 138 N CA -0.275 52.787 53.050 0.020 0.000 0.861 138 N CB 0.293 38.789 38.487 0.015 0.000 1.157 138 N HN 0.525 nan 8.380 nan 0.000 0.585 139 S N -1.214 114.496 115.700 0.016 0.000 2.428 139 S HA 0.036 4.504 4.470 -0.003 0.000 0.230 139 S C 0.836 175.446 174.600 0.018 0.000 1.014 139 S CA 0.510 58.720 58.200 0.017 0.000 0.957 139 S CB -0.191 63.015 63.200 0.010 0.000 0.784 139 S HN 0.442 nan 8.310 nan 0.000 0.499 140 M N 1.263 120.870 119.600 0.011 0.000 2.644 140 M HA 0.682 5.160 4.480 -0.003 0.000 0.316 140 M C -0.622 175.681 176.300 0.006 0.000 1.200 140 M CA -1.077 54.224 55.300 0.001 0.000 0.944 140 M CB 1.532 34.123 32.600 -0.016 0.000 1.691 140 M HN 0.075 nan 8.290 nan 0.000 0.471 141 V N 0.675 120.580 119.914 -0.015 0.000 2.888 141 V HA 0.654 4.772 4.120 -0.003 0.000 0.309 141 V C -1.095 174.928 176.094 -0.119 0.000 1.114 141 V CA -0.206 62.077 62.300 -0.028 0.000 0.940 141 V CB 2.569 34.418 31.823 0.043 0.000 1.021 141 V HN 0.947 nan 8.190 nan 0.000 0.426 142 T N 7.590 122.067 114.554 -0.128 0.000 2.797 142 T HA 0.695 5.043 4.350 -0.003 0.000 0.279 142 T C -0.414 174.139 174.700 -0.245 0.000 0.991 142 T CA -0.175 61.820 62.100 -0.174 0.000 0.979 142 T CB 1.023 69.839 68.868 -0.088 0.000 0.943 142 T HN 0.548 nan 8.240 nan 0.000 0.444 143 L N 1.518 122.530 121.223 -0.352 0.000 2.235 143 L HA 0.994 5.332 4.340 -0.003 0.000 0.260 143 L C 0.652 177.396 176.870 -0.210 0.000 1.025 143 L CA -1.020 53.599 54.840 -0.368 0.000 0.836 143 L CB 2.000 43.695 42.059 -0.606 0.000 1.395 143 L HN 0.810 nan 8.230 nan 0.000 0.443 144 G N -1.153 107.647 108.800 -0.000 0.000 2.600 144 G HA2 0.553 4.511 3.960 -0.003 0.000 0.293 144 G HA3 0.553 4.511 3.960 -0.003 0.000 0.293 144 G C -2.327 172.836 174.900 0.439 0.000 1.408 144 G CA -0.315 44.941 45.100 0.259 0.000 0.782 144 G HN 0.578 nan 8.290 nan 0.000 0.482 145 c N -0.399 118.441 118.600 0.400 0.000 2.701 145 c HA 0.672 5.240 4.570 -0.003 0.000 0.336 145 c C -0.823 173.365 174.090 0.163 0.000 1.123 145 c CA -0.601 55.853 56.329 0.208 0.000 1.326 145 c CB 0.777 43.280 42.510 -0.011 0.000 1.833 145 c HN 0.834 nan 8.230 nan 0.000 0.473 146 L N 4.868 126.179 121.223 0.148 0.000 2.296 146 L HA 0.831 5.169 4.340 -0.003 0.000 0.286 146 L C -0.783 176.131 176.870 0.074 0.000 1.023 146 L CA 0.068 55.002 54.840 0.156 0.000 0.812 146 L CB 1.481 43.681 42.059 0.235 0.000 1.223 146 L HN 0.479 nan 8.230 nan 0.000 0.421 147 V N 5.940 125.901 119.914 0.079 0.000 2.325 147 V HA 0.503 4.621 4.120 -0.003 0.000 0.280 147 V C -0.290 175.907 176.094 0.173 0.000 1.016 147 V CA -0.637 61.682 62.300 0.032 0.000 0.818 147 V CB 0.843 32.657 31.823 -0.014 0.000 1.019 147 V HN 0.868 nan 8.190 nan 0.000 0.434 148 K N 2.152 122.623 120.400 0.118 0.000 2.444 148 K HA 0.855 5.173 4.320 -0.003 0.000 0.252 148 K C 0.538 177.217 176.600 0.133 0.000 0.993 148 K CA -0.279 56.108 56.287 0.168 0.000 0.847 148 K CB 2.211 34.808 32.500 0.163 0.000 1.340 148 K HN 0.874 nan 8.250 nan 0.000 0.446 149 G N 0.635 109.482 108.800 0.078 0.000 2.160 149 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.244 149 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.244 149 G C -0.541 174.411 174.900 0.086 0.000 1.022 149 G CA 0.910 46.040 45.100 0.050 0.000 0.741 149 G HN 0.791 nan 8.290 nan 0.000 0.508 150 Y N -1.965 118.357 120.300 0.036 0.000 2.568 150 Y HA 0.883 5.433 4.550 -0.000 0.000 0.327 150 Y C -0.412 175.622 175.900 0.224 0.000 1.163 150 Y CA -2.787 55.291 58.100 -0.037 0.000 1.219 150 Y CB 1.437 39.686 38.460 -0.351 0.000 1.308 150 Y HN 0.503 nan 8.280 nan 0.000 0.503 151 F N 2.562 122.635 119.950 0.205 0.000 2.680 151 F HA 0.507 5.033 4.527 -0.002 0.000 0.315 151 F C -3.068 173.001 175.800 0.449 0.000 1.099 151 F CA -1.816 56.364 58.000 0.300 0.000 1.033 151 F CB 1.994 41.066 39.000 0.121 0.000 1.285 151 F HN 0.471 nan 8.300 nan 0.000 0.457 152 P HA 0.268 nan 4.420 nan 0.000 0.321 152 P C -0.934 176.383 177.300 0.028 0.000 1.304 152 P CA -0.235 62.462 63.100 -0.672 0.000 0.759 152 P CB 1.244 32.435 31.700 -0.848 0.000 1.385 153 E N 0.203 120.301 120.200 -0.170 0.000 2.392 153 E HA 0.248 4.596 4.350 -0.003 0.000 0.259 153 E C -1.743 174.829 176.600 -0.047 0.000 1.108 153 E CA -0.987 55.330 56.400 -0.140 0.000 0.916 153 E CB -0.031 29.459 29.700 -0.351 0.000 0.989 153 E HN 0.418 nan 8.360 nan 0.000 0.432 154 P HA 0.443 nan 4.420 nan 0.000 0.293 154 P C -0.927 176.354 177.300 -0.032 0.000 1.305 154 P CA -0.593 62.485 63.100 -0.037 0.000 0.874 154 P CB 1.546 33.213 31.700 -0.055 0.000 1.288 155 V N -0.692 119.136 119.914 -0.144 0.000 3.007 155 V HA 0.575 4.693 4.120 -0.003 0.000 0.311 155 V C -0.122 175.874 176.094 -0.163 0.000 1.120 155 V CA -0.454 61.702 62.300 -0.240 0.000 0.980 155 V CB 2.244 33.691 31.823 -0.628 0.000 1.033 155 V HN 0.905 nan 8.190 nan 0.000 0.429 156 T N 0.075 114.540 114.554 -0.149 0.000 2.893 156 T HA 0.870 5.218 4.350 -0.003 0.000 0.291 156 T C -1.118 173.494 174.700 -0.146 0.000 1.028 156 T CA -0.726 61.304 62.100 -0.117 0.000 0.995 156 T CB 1.794 70.609 68.868 -0.088 0.000 1.051 156 T HN 0.443 nan 8.240 nan 0.000 0.470 157 V N 2.580 122.411 119.914 -0.139 0.000 2.638 157 V HA 0.826 4.944 4.120 -0.003 0.000 0.306 157 V C 0.172 176.143 176.094 -0.205 0.000 1.052 157 V CA -0.679 61.494 62.300 -0.213 0.000 0.885 157 V CB 1.858 33.554 31.823 -0.210 0.000 0.999 157 V HN 1.361 nan 8.190 nan 0.000 0.424 158 T N -0.209 114.168 114.554 -0.295 0.000 2.883 158 T HA 0.742 5.090 4.350 -0.003 0.000 0.296 158 T C -1.590 172.900 174.700 -0.351 0.000 1.117 158 T CA -0.723 61.263 62.100 -0.190 0.000 1.006 158 T CB 1.941 70.758 68.868 -0.085 0.000 1.191 158 T HN 0.457 nan 8.240 nan 0.000 0.508 159 W N 0.908 122.192 121.300 -0.027 0.000 2.532 159 W HA 0.571 5.229 4.660 -0.003 0.000 0.321 159 W C -0.008 176.502 176.519 -0.015 0.000 1.037 159 W CA -0.363 56.968 57.345 -0.024 0.000 1.220 159 W CB 0.975 30.414 29.460 -0.035 0.000 1.361 159 W HN 0.828 nan 8.180 nan 0.000 0.468 160 N N 1.962 120.781 118.700 0.200 0.000 2.725 160 N HA -0.253 4.485 4.740 -0.003 0.000 0.251 160 N C 0.479 176.032 175.510 0.071 0.000 1.031 160 N CA 1.588 54.713 53.050 0.126 0.000 0.720 160 N CB -1.618 36.950 38.487 0.134 0.000 0.930 160 N HN 0.564 nan 8.380 nan 0.000 0.543 161 S N -3.768 111.951 115.700 0.032 0.000 3.011 161 S HA -0.234 4.234 4.470 -0.003 0.000 0.278 161 S C 1.362 175.971 174.600 0.015 0.000 1.300 161 S CA 2.262 60.466 58.200 0.007 0.000 1.248 161 S CB -1.339 61.867 63.200 0.011 0.000 1.517 161 S HN 1.699 nan 8.310 nan 0.000 0.685 162 G N -1.050 107.776 108.800 0.044 0.000 2.367 162 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.181 162 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.181 162 G C 0.687 175.619 174.900 0.053 0.000 1.000 162 G CA 0.621 45.749 45.100 0.046 0.000 0.693 162 G HN 0.708 nan 8.290 nan 0.000 0.480 163 S N -0.492 115.242 115.700 0.057 0.000 2.382 163 S HA 0.068 4.536 4.470 -0.003 0.000 0.228 163 S C 0.886 175.518 174.600 0.053 0.000 1.027 163 S CA 1.145 59.374 58.200 0.049 0.000 0.991 163 S CB 0.041 63.271 63.200 0.050 0.000 0.823 163 S HN 0.593 nan 8.310 nan 0.000 0.469 164 L N 2.197 123.471 121.223 0.086 0.000 2.255 164 L HA 0.401 4.739 4.340 -0.003 0.000 0.289 164 L C 0.671 177.588 176.870 0.078 0.000 1.046 164 L CA 0.000 54.881 54.840 0.067 0.000 0.816 164 L CB 0.895 43.007 42.059 0.088 0.000 1.197 164 L HN 0.112 nan 8.230 nan 0.000 0.427 165 S N 0.731 116.443 115.700 0.021 0.000 2.631 165 S HA 0.219 4.687 4.470 -0.003 0.000 0.246 165 S C 0.715 175.291 174.600 -0.040 0.000 1.068 165 S CA 0.063 58.273 58.200 0.016 0.000 0.995 165 S CB -0.015 63.194 63.200 0.016 0.000 0.944 165 S HN 0.528 nan 8.310 nan 0.000 0.529 166 S N 0.811 116.472 115.700 -0.064 0.000 2.586 166 S HA 0.539 5.007 4.470 -0.003 0.000 0.274 166 S C 1.072 175.578 174.600 -0.157 0.000 1.281 166 S CA 0.584 58.727 58.200 -0.095 0.000 1.035 166 S CB 0.427 63.585 63.200 -0.071 0.000 0.962 166 S HN 1.629 nan 8.310 nan 0.000 0.512 167 G N 1.968 110.645 108.800 -0.204 0.000 2.160 167 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.244 167 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.244 167 G C -0.184 174.485 174.900 -0.385 0.000 1.022 167 G CA 0.181 45.114 45.100 -0.278 0.000 0.741 167 G HN 0.928 nan 8.290 nan 0.000 0.508 168 V N -0.265 119.420 119.914 -0.383 0.000 2.667 168 V HA 0.727 4.845 4.120 -0.003 0.000 0.308 168 V C -0.009 175.840 176.094 -0.409 0.000 1.048 168 V CA -0.794 61.309 62.300 -0.327 0.000 0.928 168 V CB 1.947 33.706 31.823 -0.107 0.000 1.004 168 V HN 0.418 nan 8.190 nan 0.000 0.444 169 H N 0.902 119.911 119.070 -0.103 0.000 3.108 169 H HA 0.468 5.022 4.556 -0.003 0.000 0.329 169 H C -0.716 174.404 175.328 -0.346 0.000 0.978 169 H CA -0.408 55.473 56.048 -0.279 0.000 1.413 169 H CB 1.684 31.253 29.762 -0.322 0.000 1.670 169 H HN 0.626 nan 8.280 nan 0.000 0.512 170 T N 4.288 118.711 114.554 -0.218 0.000 2.771 170 T HA 0.300 4.648 4.350 -0.003 0.000 0.281 170 T C -0.394 174.129 174.700 -0.295 0.000 0.982 170 T CA -0.581 61.454 62.100 -0.107 0.000 0.978 170 T CB 0.336 69.215 68.868 0.018 0.000 0.930 170 T HN 0.208 nan 8.240 nan 0.000 0.447 171 F N 3.431 123.445 119.950 0.107 0.000 2.385 171 F HA 0.429 4.954 4.527 -0.004 0.000 0.336 171 F C -1.854 173.992 175.800 0.076 0.000 1.100 171 F CA -2.629 55.420 58.000 0.081 0.000 1.116 171 F CB 0.307 39.352 39.000 0.076 0.000 1.166 171 F HN 0.316 nan 8.300 nan 0.000 0.511 172 P HA 0.118 nan 4.420 nan 0.000 0.268 172 P C -0.796 176.612 177.300 0.180 0.000 1.204 172 P CA -0.184 63.006 63.100 0.150 0.000 0.768 172 P CB 0.506 32.279 31.700 0.122 0.000 0.842 173 A N 3.163 126.074 122.820 0.151 0.000 2.498 173 A HA 0.305 4.623 4.320 -0.003 0.000 0.239 173 A C -0.104 177.624 177.584 0.239 0.000 1.068 173 A CA 0.082 52.235 52.037 0.193 0.000 0.766 173 A CB -0.040 19.029 19.000 0.115 0.000 1.003 173 A HN 0.389 nan 8.150 nan 0.000 0.497 174 V N 3.167 123.236 119.914 0.257 0.000 2.495 174 V HA 0.351 4.469 4.120 -0.003 0.000 0.298 174 V C -0.383 175.825 176.094 0.190 0.000 1.031 174 V CA -0.572 61.854 62.300 0.209 0.000 0.871 174 V CB 1.437 33.328 31.823 0.114 0.000 0.988 174 V HN 0.811 nan 8.190 nan 0.000 0.432 175 L N 6.045 127.316 121.223 0.080 0.000 2.260 175 L HA 0.497 4.835 4.340 -0.003 0.000 0.289 175 L C 0.048 176.822 176.870 -0.160 0.000 1.057 175 L CA 0.280 54.962 54.840 -0.263 0.000 0.811 175 L CB 1.017 42.815 42.059 -0.436 0.000 1.184 175 L HN 0.813 nan 8.230 nan 0.000 0.429 176 Q N 4.006 123.706 119.800 -0.168 0.000 2.464 176 Q HA 0.302 4.640 4.340 -0.003 0.000 0.256 176 Q C -0.386 175.530 176.000 -0.139 0.000 1.020 176 Q CA -0.219 55.517 55.803 -0.112 0.000 0.716 176 Q CB 0.895 29.596 28.738 -0.062 0.000 1.230 176 Q HN 0.774 nan 8.270 nan 0.000 0.494 177 S N 3.376 118.988 115.700 -0.147 0.000 3.829 177 S HA -0.127 4.341 4.470 -0.003 0.000 0.461 177 S C -0.195 174.269 174.600 -0.227 0.000 0.849 177 S CA 0.869 58.976 58.200 -0.154 0.000 1.323 177 S CB -1.291 61.842 63.200 -0.110 0.000 0.872 177 S HN 0.878 nan 8.310 nan 0.000 0.613 178 D N -0.903 119.309 120.400 -0.313 0.000 3.006 178 D HA -0.212 4.426 4.640 -0.003 0.000 0.208 178 D C -0.006 175.950 176.300 -0.572 0.000 1.116 178 D CA 1.996 55.684 54.000 -0.521 0.000 0.998 178 D CB -0.936 39.577 40.800 -0.479 0.000 1.124 178 D HN 0.731 nan 8.370 nan 0.000 0.413 179 L N -0.339 120.661 121.223 -0.371 0.000 2.401 179 L HA 0.457 4.795 4.340 -0.003 0.000 0.266 179 L C -0.276 176.399 176.870 -0.325 0.000 0.991 179 L CA -1.002 53.684 54.840 -0.257 0.000 0.818 179 L CB 1.628 43.598 42.059 -0.149 0.000 1.321 179 L HN -0.231 nan 8.230 nan 0.000 0.413 180 Y N 0.272 120.376 120.300 -0.327 0.000 2.403 180 Y HA 0.578 5.128 4.550 0.001 0.000 0.323 180 Y C 0.380 176.037 175.900 -0.404 0.000 1.226 180 Y CA -0.327 57.492 58.100 -0.467 0.000 1.235 180 Y CB 2.161 40.072 38.460 -0.914 0.000 1.248 180 Y HN 0.378 nan 8.280 nan 0.000 0.489 181 T N 3.758 118.350 114.554 0.064 0.000 2.952 181 T HA 0.619 4.967 4.350 -0.003 0.000 0.305 181 T C -1.594 173.243 174.700 0.228 0.000 1.064 181 T CA -0.688 61.501 62.100 0.148 0.000 1.008 181 T CB 1.259 70.188 68.868 0.101 0.000 1.078 181 T HN 0.580 nan 8.240 nan 0.000 0.459 182 L N 2.196 123.581 121.223 0.271 0.000 2.469 182 L HA 0.894 5.232 4.340 -0.003 0.000 0.256 182 L C -1.154 175.842 176.870 0.211 0.000 1.006 182 L CA -0.495 54.495 54.840 0.250 0.000 0.832 182 L CB 2.120 44.345 42.059 0.276 0.000 1.421 182 L HN 0.842 nan 8.230 nan 0.000 0.410 183 S N 1.099 116.952 115.700 0.254 0.000 2.588 183 S HA 0.802 5.270 4.470 -0.003 0.000 0.275 183 S C -1.072 173.789 174.600 0.435 0.000 1.130 183 S CA -0.645 57.717 58.200 0.271 0.000 0.855 183 S CB 1.824 65.132 63.200 0.181 0.000 1.116 183 S HN 0.733 nan 8.310 nan 0.000 0.472 184 S N 0.720 116.670 115.700 0.416 0.000 2.548 184 S HA 0.768 5.236 4.470 -0.003 0.000 0.276 184 S C -0.822 174.109 174.600 0.551 0.000 1.129 184 S CA -0.316 58.178 58.200 0.491 0.000 0.931 184 S CB 1.288 64.745 63.200 0.428 0.000 1.068 184 S HN 1.501 nan 8.310 nan 0.000 0.480 185 S N 2.677 118.628 115.700 0.418 0.000 2.607 185 S HA 0.896 5.364 4.470 -0.003 0.000 0.303 185 S C -0.908 173.580 174.600 -0.187 0.000 1.086 185 S CA -0.721 57.580 58.200 0.167 0.000 0.995 185 S CB 1.634 64.975 63.200 0.236 0.000 1.084 185 S HN 1.138 nan 8.310 nan 0.000 0.507 186 V N 1.285 120.892 119.914 -0.511 0.000 2.851 186 V HA 0.693 4.811 4.120 -0.003 0.000 0.307 186 V C -1.178 174.625 176.094 -0.486 0.000 1.129 186 V CA -0.166 61.706 62.300 -0.713 0.000 0.932 186 V CB 2.339 33.291 31.823 -1.451 0.000 1.024 186 V HN 1.156 nan 8.190 nan 0.000 0.426 187 T N 5.823 120.166 114.554 -0.352 0.000 2.807 187 T HA 0.736 5.084 4.350 -0.003 0.000 0.279 187 T C -0.536 174.038 174.700 -0.210 0.000 0.993 187 T CA -0.280 61.677 62.100 -0.239 0.000 0.970 187 T CB 1.365 70.143 68.868 -0.150 0.000 0.950 187 T HN 1.162 nan 8.240 nan 0.000 0.441 188 V N 1.156 120.968 119.914 -0.170 0.000 3.130 188 V HA 0.797 4.915 4.120 -0.003 0.000 0.310 188 V C -3.186 172.885 176.094 -0.037 0.000 1.158 188 V CA -3.463 58.775 62.300 -0.104 0.000 1.029 188 V CB 1.777 33.538 31.823 -0.102 0.000 1.057 188 V HN 0.462 nan 8.190 nan 0.000 0.436 189 P HA 0.184 nan 4.420 nan 0.000 0.267 189 P C 0.994 178.333 177.300 0.064 0.000 1.209 189 P CA 0.524 63.637 63.100 0.021 0.000 0.763 189 P CB 0.904 32.616 31.700 0.021 0.000 0.816 190 S N 1.596 117.337 115.700 0.068 0.000 2.440 190 S HA -0.194 4.274 4.470 -0.003 0.000 0.238 190 S C 1.743 176.410 174.600 0.111 0.000 1.010 190 S CA 1.491 59.761 58.200 0.117 0.000 0.972 190 S CB -1.135 62.119 63.200 0.090 0.000 0.774 190 S HN 0.538 nan 8.310 nan 0.000 0.501 191 S N 1.703 117.446 115.700 0.071 0.000 2.489 191 S HA -0.048 4.420 4.470 -0.003 0.000 0.228 191 S C 1.729 176.364 174.600 0.057 0.000 0.995 191 S CA 0.861 59.090 58.200 0.050 0.000 0.934 191 S CB -0.950 62.268 63.200 0.031 0.000 0.771 191 S HN 0.773 nan 8.310 nan 0.000 0.522 192 T N -3.903 110.706 114.554 0.091 0.000 3.086 192 T HA 0.253 4.601 4.350 -0.003 0.000 0.250 192 T C -0.299 174.510 174.700 0.181 0.000 1.074 192 T CA -0.577 61.584 62.100 0.102 0.000 0.988 192 T CB -0.377 68.544 68.868 0.088 0.000 0.988 192 T HN 0.567 nan 8.240 nan 0.000 0.530 193 W N 2.466 123.763 121.300 -0.004 0.000 2.998 193 W HA 0.540 5.198 4.660 -0.003 0.000 0.335 193 W C -2.627 173.894 176.519 0.004 0.000 1.110 193 W CA -2.340 55.006 57.345 0.002 0.000 1.230 193 W CB 2.125 31.583 29.460 -0.004 0.000 1.405 193 W HN -0.235 nan 8.180 nan 0.000 0.493 194 P HA 0.082 nan 4.420 nan 0.000 0.249 194 P C 0.626 177.700 177.300 -0.378 0.000 1.544 194 P CA 0.335 62.750 63.100 -1.140 0.000 0.932 194 P CB 0.646 31.470 31.700 -1.461 0.000 1.524 195 S N 0.391 115.985 115.700 -0.177 0.000 2.351 195 S HA -0.134 4.334 4.470 -0.003 0.000 0.220 195 S C 0.832 175.416 174.600 -0.026 0.000 1.035 195 S CA 1.395 59.547 58.200 -0.079 0.000 1.031 195 S CB -0.276 62.906 63.200 -0.030 0.000 0.928 195 S HN 0.359 nan 8.310 nan 0.000 0.433 196 E N 0.884 121.105 120.200 0.035 0.000 2.242 196 E HA 0.386 4.734 4.350 -0.003 0.000 0.275 196 E C -0.383 176.307 176.600 0.150 0.000 1.002 196 E CA -0.166 56.281 56.400 0.078 0.000 0.841 196 E CB 0.946 30.697 29.700 0.085 0.000 1.109 196 E HN 0.068 nan 8.360 nan 0.000 0.394 197 T N 0.935 115.573 114.554 0.141 0.000 2.930 197 T HA 0.298 4.646 4.350 -0.003 0.000 0.306 197 T C -0.380 174.466 174.700 0.244 0.000 1.045 197 T CA -0.368 61.850 62.100 0.196 0.000 1.134 197 T CB 0.405 69.354 68.868 0.135 0.000 0.961 197 T HN 0.098 nan 8.240 nan 0.000 0.545 198 V N 3.400 123.503 119.914 0.314 0.000 2.482 198 V HA 0.498 4.616 4.120 -0.003 0.000 0.295 198 V C -0.089 176.181 176.094 0.293 0.000 1.026 198 V CA -0.616 61.838 62.300 0.257 0.000 0.856 198 V CB 2.052 33.931 31.823 0.094 0.000 1.001 198 V HN 1.037 nan 8.190 nan 0.000 0.424 199 T N 3.672 118.404 114.554 0.295 0.000 2.893 199 T HA 0.446 4.794 4.350 -0.003 0.000 0.293 199 T C -0.448 174.304 174.700 0.088 0.000 1.027 199 T CA -0.460 61.755 62.100 0.193 0.000 0.988 199 T CB 1.497 70.425 68.868 0.101 0.000 1.043 199 T HN 0.921 nan 8.240 nan 0.000 0.461 200 c N 2.573 121.032 118.600 -0.235 0.000 2.355 200 c HA 0.799 5.367 4.570 -0.003 0.000 0.332 200 c C -0.265 173.565 174.090 -0.434 0.000 1.255 200 c CA -1.135 54.721 56.329 -0.789 0.000 1.792 200 c CB -0.670 40.940 42.510 -1.499 0.000 2.300 200 c HN 0.903 nan 8.230 nan 0.000 0.515 201 N N 1.807 120.265 118.700 -0.404 0.000 2.424 201 N HA 0.608 5.346 4.740 -0.003 0.000 0.271 201 N C -1.102 174.255 175.510 -0.256 0.000 0.985 201 N CA -0.486 52.418 53.050 -0.244 0.000 0.921 201 N CB 1.849 40.239 38.487 -0.161 0.000 1.149 201 N HN 0.645 nan 8.380 nan 0.000 0.492 202 V N 1.133 120.922 119.914 -0.209 0.000 2.448 202 V HA 0.819 4.937 4.120 -0.003 0.000 0.295 202 V C -0.324 175.682 176.094 -0.146 0.000 1.025 202 V CA -0.779 61.401 62.300 -0.199 0.000 0.859 202 V CB 1.263 32.958 31.823 -0.213 0.000 0.988 202 V HN 0.802 nan 8.190 nan 0.000 0.431 203 A N 3.172 125.911 122.820 -0.134 0.000 2.355 203 A HA 0.718 5.036 4.320 -0.003 0.000 0.317 203 A C -0.735 176.812 177.584 -0.062 0.000 1.094 203 A CA -0.512 51.472 52.037 -0.088 0.000 0.764 203 A CB 0.961 19.913 19.000 -0.080 0.000 1.230 203 A HN 0.992 nan 8.150 nan 0.000 0.448 204 H N 4.225 123.200 119.070 -0.158 0.000 2.791 204 H HA 0.279 4.832 4.556 -0.004 0.000 0.272 204 H C -2.299 172.971 175.328 -0.097 0.000 1.188 204 H CA -1.970 53.980 56.048 -0.164 0.000 1.436 204 H CB 1.585 31.250 29.762 -0.161 0.000 1.467 204 H HN 0.378 nan 8.280 nan 0.000 0.500 205 P HA -0.225 nan 4.420 nan 0.000 0.214 205 P C 1.512 178.607 177.300 -0.342 0.000 1.169 205 P CA 2.355 65.316 63.100 -0.232 0.000 0.908 205 P CB 0.107 31.707 31.700 -0.166 0.000 0.791 206 A N -0.387 122.112 122.820 -0.536 0.000 2.054 206 A HA -0.242 4.076 4.320 -0.003 0.000 0.223 206 A C 2.016 179.397 177.584 -0.337 0.000 1.169 206 A CA 2.612 54.380 52.037 -0.449 0.000 0.655 206 A CB -1.439 17.281 19.000 -0.466 0.000 0.812 206 A HN 0.410 nan 8.150 nan 0.000 0.462 207 S N -3.165 112.293 115.700 -0.404 0.000 2.730 207 S HA 0.349 4.817 4.470 -0.003 0.000 0.244 207 S C 0.529 175.101 174.600 -0.046 0.000 1.022 207 S CA 0.759 58.912 58.200 -0.079 0.000 1.014 207 S CB -0.112 63.188 63.200 0.167 0.000 0.963 207 S HN 0.845 nan 8.310 nan 0.000 0.540 208 S N 1.030 116.670 115.700 -0.099 0.000 3.473 208 S HA -0.151 4.317 4.470 -0.003 0.000 0.339 208 S C 0.301 174.886 174.600 -0.026 0.000 1.148 208 S CA 1.191 59.356 58.200 -0.059 0.000 0.969 208 S CB -2.416 60.760 63.200 -0.041 0.000 0.936 208 S HN 0.795 nan 8.310 nan 0.000 0.530 209 T N 1.733 116.286 114.554 -0.002 0.000 2.889 209 T HA 0.566 4.914 4.350 -0.003 0.000 0.291 209 T C 0.005 174.699 174.700 -0.010 0.000 0.995 209 T CA -0.338 61.773 62.100 0.018 0.000 1.092 209 T CB 1.334 70.243 68.868 0.068 0.000 0.954 209 T HN 0.229 nan 8.240 nan 0.000 0.506 210 K N 2.325 122.711 120.400 -0.024 0.000 2.615 210 K HA 0.590 4.908 4.320 -0.003 0.000 0.249 210 K C -1.945 174.626 176.600 -0.048 0.000 0.977 210 K CA -0.581 55.681 56.287 -0.043 0.000 0.833 210 K CB 1.109 33.585 32.500 -0.040 0.000 1.208 210 K HN 0.394 nan 8.250 nan 0.000 0.443 211 V N 3.545 123.418 119.914 -0.070 0.000 2.841 211 V HA 0.534 4.652 4.120 -0.003 0.000 0.310 211 V C -1.195 174.846 176.094 -0.088 0.000 1.090 211 V CA -0.864 61.393 62.300 -0.071 0.000 0.930 211 V CB 2.296 34.071 31.823 -0.081 0.000 1.014 211 V HN 0.788 nan 8.190 nan 0.000 0.425 212 D N 3.193 123.553 120.400 -0.066 0.000 2.391 212 D HA 0.464 5.102 4.640 -0.003 0.000 0.245 212 D C -0.676 175.596 176.300 -0.046 0.000 1.069 212 D CA -0.610 53.348 54.000 -0.069 0.000 0.831 212 D CB 2.649 43.425 40.800 -0.041 0.000 1.204 212 D HN 0.330 nan 8.370 nan 0.000 0.503 213 K N 1.844 122.209 120.400 -0.058 0.000 2.394 213 K HA 0.204 4.522 4.320 -0.003 0.000 0.260 213 K C -0.564 176.062 176.600 0.044 0.000 0.967 213 K CA -0.720 55.562 56.287 -0.007 0.000 0.855 213 K CB 1.249 33.737 32.500 -0.020 0.000 1.101 213 K HN 0.148 nan 8.250 nan 0.000 0.433 214 K N 5.008 125.458 120.400 0.083 0.000 2.270 214 K HA 0.217 4.535 4.320 -0.003 0.000 0.276 214 K C -0.364 176.350 176.600 0.191 0.000 1.023 214 K CA -0.529 55.842 56.287 0.141 0.000 0.955 214 K CB 0.530 33.108 32.500 0.130 0.000 0.975 214 K HN 0.530 nan 8.250 nan 0.000 0.471 215 I N 5.285 126.016 120.570 0.269 0.000 2.301 215 I HA 0.144 4.312 4.170 -0.003 0.000 0.292 215 I C -0.203 176.208 176.117 0.490 0.000 1.046 215 I CA -0.526 60.959 61.300 0.309 0.000 1.282 215 I CB 0.777 38.893 38.000 0.194 0.000 1.409 215 I HN 0.289 nan 8.210 nan 0.000 0.484 216 V N 8.947 129.087 119.914 0.377 0.000 2.513 216 V HA 0.385 4.503 4.120 -0.003 0.000 0.299 216 V C -1.852 174.449 176.094 0.346 0.000 1.035 216 V CA -1.602 60.886 62.300 0.314 0.000 0.889 216 V CB 1.862 33.780 31.823 0.158 0.000 0.988 216 V HN 0.604 nan 8.190 nan 0.000 0.440 217 P HA 0.063 nan 4.420 nan 0.000 0.266 217 P C -0.254 177.126 177.300 0.133 0.000 1.193 217 P CA -0.196 63.013 63.100 0.183 0.000 0.770 217 P CB 0.514 32.103 31.700 -0.185 0.000 0.836 218 R N 2.522 123.112 120.500 0.149 0.000 2.566 218 R HA -0.058 4.280 4.340 -0.003 0.000 0.273 218 R C 1.198 177.530 176.300 0.053 0.000 0.981 218 R CA 0.071 56.228 56.100 0.095 0.000 1.091 218 R CB -0.115 30.237 30.300 0.086 0.000 0.924 218 R HN 0.541 nan 8.270 nan 0.000 0.411 219 D N 1.979 122.406 120.400 0.044 0.000 2.958 219 D HA -0.317 4.321 4.640 -0.003 0.000 0.309 219 D C 1.057 177.367 176.300 0.016 0.000 1.093 219 D CA 2.071 56.088 54.000 0.027 0.000 1.071 219 D CB -0.476 40.339 40.800 0.024 0.000 1.220 219 D HN 0.785 nan 8.370 nan 0.000 0.496 220 C N -0.265 119.045 119.300 0.016 0.000 4.265 220 C HA -0.009 4.449 4.460 -0.003 0.000 0.287 220 C C 1.324 176.316 174.990 0.003 0.000 1.451 220 C CA 0.861 59.885 59.018 0.010 0.000 1.966 220 C CB -2.378 25.367 27.740 0.008 0.000 1.302 220 C HN 1.006 nan 8.230 nan 0.000 0.794 221 G N 0.000 108.802 108.800 0.004 0.000 5.446 221 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 221 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 221 G CA 0.000 45.100 45.100 0.001 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925