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 2v7n_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLVEXSGGG LVQPGGSLRL ScAASGXFTF RNXXXXXSAM HWVRQAPGKG DATA SEQUENCE LEWVSSIWYX XXSGSNTYYA DSVKGRFTIS RDNSKNTLYL QMNSLRAEDT DATA SEQUENCE AVYYcARFAG GWXXXXXXXX XXXXXXXXXX XXGAYDVWGQ GTLVTVSSAS DATA SEQUENCE TKGPSVFPLA PSSXXXXGGT AALGcLVKDY FPEPVTVSWN SGALTSGVHT DATA SEQUENCE FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI cNVNHKPSNT KVDKKVEP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.188 176.094 0.157 0.000 1.182 2 V CA 0.000 62.404 62.300 0.173 0.000 1.235 2 V CB 0.000 31.890 31.823 0.112 0.000 1.184 3 Q N 1.923 121.859 119.800 0.227 0.000 2.527 3 Q HA 0.819 5.159 4.340 -0.001 0.000 0.280 3 Q C -2.476 173.646 176.000 0.202 0.000 0.977 3 Q CA -0.813 55.090 55.803 0.168 0.000 0.837 3 Q CB 2.569 31.370 28.738 0.105 0.000 1.454 3 Q HN 0.967 nan 8.270 nan 0.000 0.387 4 L N 2.534 123.849 121.223 0.154 0.000 2.438 4 L HA 0.662 5.002 4.340 -0.001 0.000 0.270 4 L C -1.275 175.656 176.870 0.102 0.000 0.972 4 L CA -0.947 53.970 54.840 0.129 0.000 0.831 4 L CB 2.330 44.465 42.059 0.127 0.000 1.273 4 L HN 0.400 nan 8.230 nan 0.000 0.405 5 V N 2.223 122.177 119.914 0.066 0.000 2.349 5 V HA 0.342 4.462 4.120 -0.001 0.000 0.284 5 V C -0.184 175.954 176.094 0.074 0.000 1.014 5 V CA -0.701 61.640 62.300 0.068 0.000 0.826 5 V CB 1.390 33.237 31.823 0.041 0.000 1.009 5 V HN 0.687 nan 8.190 nan 0.000 0.431 9 G N -0.400 108.405 108.800 0.009 0.000 2.175 9 G HA2 0.100 4.060 3.960 -0.001 0.000 0.244 9 G HA3 0.100 4.060 3.960 -0.001 0.000 0.244 9 G C 0.785 175.648 174.900 -0.062 0.000 0.982 9 G CA 0.264 45.350 45.100 -0.023 0.000 0.641 9 G HN 1.719 nan 8.290 nan 0.000 0.527 10 G N -0.649 108.120 108.800 -0.053 0.000 2.651 10 G HA2 0.773 4.732 3.960 -0.001 0.000 0.260 10 G HA3 0.773 4.732 3.960 -0.001 0.000 0.260 10 G C 0.724 175.595 174.900 -0.048 0.000 1.216 10 G CA 1.040 46.097 45.100 -0.072 0.000 0.913 10 G HN 1.848 nan 8.290 nan 0.000 0.535 11 G N -1.751 107.027 108.800 -0.038 0.000 2.339 11 G HA2 0.237 4.197 3.960 -0.001 0.000 0.275 11 G HA3 0.237 4.197 3.960 -0.001 0.000 0.275 11 G C -1.325 173.575 174.900 0.000 0.000 1.323 11 G CA -0.711 44.377 45.100 -0.019 0.000 0.927 11 G HN 0.899 nan 8.290 nan 0.000 0.486 12 L N 0.895 122.129 121.223 0.017 0.000 2.265 12 L HA 0.691 5.031 4.340 -0.001 0.000 0.288 12 L C -0.449 176.451 176.870 0.049 0.000 1.058 12 L CA -0.678 54.199 54.840 0.062 0.000 0.809 12 L CB 0.879 42.990 42.059 0.086 0.000 1.179 12 L HN 0.434 nan 8.230 nan 0.000 0.429 13 V N 4.285 124.231 119.914 0.054 0.000 2.841 13 V HA 0.346 4.466 4.120 -0.001 0.000 0.310 13 V C -0.350 175.770 176.094 0.044 0.000 1.090 13 V CA -0.935 61.382 62.300 0.028 0.000 0.930 13 V CB 2.134 33.952 31.823 -0.009 0.000 1.014 13 V HN 0.675 nan 8.190 nan 0.000 0.425 14 Q N 2.901 122.718 119.800 0.028 0.000 2.368 14 Q HA 0.338 4.677 4.340 -0.001 0.000 0.237 14 Q C -2.474 173.535 176.000 0.015 0.000 0.987 14 Q CA -1.806 54.010 55.803 0.022 0.000 0.896 14 Q CB 0.671 29.415 28.738 0.010 0.000 1.241 14 Q HN 0.398 nan 8.270 nan 0.000 0.485 15 P HA -0.066 nan 4.420 nan 0.000 0.262 15 P C 0.589 177.892 177.300 0.005 0.000 1.182 15 P CA 1.242 64.348 63.100 0.011 0.000 0.761 15 P CB 0.181 31.881 31.700 0.001 0.000 0.795 16 G N 1.839 110.644 108.800 0.009 0.000 2.199 16 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.254 16 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.254 16 G C 0.667 175.566 174.900 -0.001 0.000 0.982 16 G CA -0.084 45.019 45.100 0.004 0.000 0.632 16 G HN 0.883 nan 8.290 nan 0.000 0.529 17 G N -0.420 108.379 108.800 -0.002 0.000 0.000 17 G HA2 0.612 4.571 3.960 -0.001 0.000 0.000 17 G HA3 0.612 4.571 3.960 -0.001 0.000 0.000 17 G C 0.200 175.083 174.900 -0.028 0.000 0.000 17 G CA 1.006 46.097 45.100 -0.014 0.000 0.000 17 G HN 1.500 nan 8.290 nan 0.000 0.000 18 S N -1.606 114.065 115.700 -0.048 0.000 2.599 18 S HA 0.726 5.196 4.470 -0.001 0.000 0.287 18 S C -1.539 172.996 174.600 -0.109 0.000 1.105 18 S CA -0.654 57.499 58.200 -0.079 0.000 0.899 18 S CB 1.744 64.902 63.200 -0.070 0.000 1.100 18 S HN 0.890 nan 8.310 nan 0.000 0.482 19 L N 2.392 123.513 121.223 -0.169 0.000 2.513 19 L HA 0.602 4.941 4.340 -0.001 0.000 0.261 19 L C -0.949 175.774 176.870 -0.245 0.000 0.945 19 L CA -0.256 54.469 54.840 -0.193 0.000 0.848 19 L CB 2.133 44.059 42.059 -0.222 0.000 1.334 19 L HN 0.892 nan 8.230 nan 0.000 0.407 20 R N 4.403 124.794 120.500 -0.182 0.000 2.265 20 R HA 0.709 5.049 4.340 -0.001 0.000 0.328 20 R C -1.330 174.880 176.300 -0.151 0.000 0.969 20 R CA -0.582 55.420 56.100 -0.163 0.000 0.832 20 R CB 0.738 30.991 30.300 -0.079 0.000 1.139 20 R HN 0.715 nan 8.270 nan 0.000 0.457 21 L N 2.661 123.732 121.223 -0.254 0.000 2.334 21 L HA 0.445 4.785 4.340 -0.001 0.000 0.277 21 L C -0.041 176.864 176.870 0.057 0.000 1.075 21 L CA -0.516 54.200 54.840 -0.206 0.000 0.804 21 L CB 1.825 43.557 42.059 -0.545 0.000 1.174 21 L HN 0.630 nan 8.230 nan 0.000 0.438 22 S N 0.518 116.320 115.700 0.170 0.000 2.600 22 S HA 0.552 5.021 4.470 -0.001 0.000 0.300 22 S C -1.102 173.638 174.600 0.235 0.000 1.087 22 S CA -0.623 57.678 58.200 0.168 0.000 0.965 22 S CB 2.189 65.434 63.200 0.075 0.000 1.089 22 S HN 0.723 nan 8.310 nan 0.000 0.496 23 c N 2.581 121.232 118.600 0.084 0.000 2.781 23 c HA 0.748 5.318 4.570 -0.001 0.000 0.348 23 c C -0.001 174.017 174.090 -0.119 0.000 1.051 23 c CA -0.499 55.840 56.329 0.017 0.000 1.347 23 c CB -1.129 41.325 42.510 -0.092 0.000 1.846 23 c HN 0.996 nan 8.230 nan 0.000 0.473 24 A N 4.547 127.302 122.820 -0.109 0.000 2.354 24 A HA 0.721 5.041 4.320 -0.001 0.000 0.281 24 A C 0.416 177.913 177.584 -0.144 0.000 1.174 24 A CA 0.375 52.307 52.037 -0.176 0.000 0.828 24 A CB 0.344 19.273 19.000 -0.118 0.000 1.099 24 A HN 1.832 nan 8.150 nan 0.000 0.516 25 A N 2.800 125.460 122.820 -0.266 0.000 2.324 25 A HA 0.826 5.146 4.320 -0.001 0.000 0.330 25 A C 0.306 177.728 177.584 -0.270 0.000 1.165 25 A CA 0.131 52.059 52.037 -0.182 0.000 0.813 25 A CB 0.842 19.746 19.000 -0.160 0.000 1.197 25 A HN 1.910 nan 8.150 nan 0.000 0.484 26 S N 0.526 116.141 115.700 -0.142 0.000 2.685 26 S HA 0.929 5.399 4.470 -0.001 0.000 0.282 26 S C 0.182 174.777 174.600 -0.008 0.000 1.159 26 S CA -0.104 58.017 58.200 -0.131 0.000 0.833 26 S CB 0.907 64.074 63.200 -0.055 0.000 1.151 26 S HN 2.735 nan 8.310 nan 0.000 0.485 30 T N 3.215 117.818 114.554 0.083 0.000 2.848 30 T HA 0.119 4.468 4.350 -0.001 0.000 0.283 30 T C 0.676 175.361 174.700 -0.025 0.000 0.919 30 T CA 0.037 62.124 62.100 -0.022 0.000 1.071 30 T CB -0.285 68.571 68.868 -0.020 0.000 0.912 30 T HN 0.579 nan 8.240 nan 0.000 0.570 31 F N 4.207 123.961 119.950 -0.326 0.000 2.161 31 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 31 F C 2.356 178.120 175.800 -0.059 0.000 1.089 31 F CA 1.377 59.209 58.000 -0.279 0.000 1.282 31 F CB -0.011 38.793 39.000 -0.327 0.000 1.010 31 F HN 0.508 nan 8.300 nan 0.000 0.485 32 R N 0.076 120.584 120.500 0.013 0.000 2.237 32 R HA -0.044 4.296 4.340 -0.001 0.000 0.219 32 R C 0.603 176.864 176.300 -0.064 0.000 1.080 32 R CA 1.032 57.140 56.100 0.012 0.000 0.995 32 R CB -1.064 29.284 30.300 0.079 0.000 0.875 32 R HN 0.369 nan 8.270 nan 0.000 0.462 40 A N 3.929 126.828 122.820 0.132 0.000 2.462 40 A HA 0.705 5.024 4.320 -0.001 0.000 0.243 40 A C -0.172 177.535 177.584 0.205 0.000 1.076 40 A CA 0.074 52.293 52.037 0.303 0.000 0.773 40 A CB 0.013 19.279 19.000 0.443 0.000 1.010 40 A HN 0.644 nan 8.150 nan 0.000 0.493 41 M N 2.068 121.827 119.600 0.265 0.000 2.395 41 M HA 0.411 4.890 4.480 -0.001 0.000 0.307 41 M C -0.577 175.938 176.300 0.358 0.000 1.091 41 M CA -0.009 55.394 55.300 0.173 0.000 0.919 41 M CB 1.548 34.176 32.600 0.047 0.000 1.662 41 M HN 0.889 nan 8.290 nan 0.000 0.440 42 H N -0.088 118.970 119.070 -0.020 0.000 2.894 42 H HA 0.492 5.048 4.556 -0.001 0.000 0.368 42 H C -1.525 173.683 175.328 -0.199 0.000 1.181 42 H CA -0.721 55.359 56.048 0.054 0.000 1.146 42 H CB 2.375 32.295 29.762 0.263 0.000 1.839 42 H HN 0.628 nan 8.280 nan 0.000 0.557 43 W N 1.334 122.747 121.300 0.189 0.000 2.573 43 W HA 0.519 5.179 4.660 -0.001 0.000 0.326 43 W C -1.028 175.533 176.519 0.070 0.000 1.049 43 W CA -0.509 56.909 57.345 0.121 0.000 1.220 43 W CB 1.717 31.269 29.460 0.152 0.000 1.373 43 W HN 0.140 nan 8.180 nan 0.000 0.507 44 V N 3.972 124.094 119.914 0.347 0.000 2.760 44 V HA 0.611 4.731 4.120 -0.001 0.000 0.309 44 V C -0.282 175.989 176.094 0.296 0.000 1.077 44 V CA -1.312 61.156 62.300 0.280 0.000 0.910 44 V CB 1.751 33.705 31.823 0.218 0.000 1.008 44 V HN 0.628 nan 8.190 nan 0.000 0.424 45 R N 2.877 123.441 120.500 0.106 0.000 2.888 45 R HA 0.852 5.192 4.340 -0.001 0.000 0.266 45 R C -1.062 175.262 176.300 0.040 0.000 1.020 45 R CA -1.008 55.008 56.100 -0.140 0.000 0.963 45 R CB 2.272 32.126 30.300 -0.743 0.000 1.197 45 R HN 0.601 nan 8.270 nan 0.000 0.481 46 Q N 1.157 120.964 119.800 0.012 0.000 2.337 46 Q HA 0.446 4.786 4.340 -0.001 0.000 0.260 46 Q C -1.342 174.685 176.000 0.044 0.000 0.982 46 Q CA -0.483 55.373 55.803 0.089 0.000 0.734 46 Q CB 2.090 30.951 28.738 0.205 0.000 1.272 46 Q HN 0.830 nan 8.270 nan 0.000 0.461 47 A N 4.520 127.365 122.820 0.042 0.000 2.425 47 A HA 0.482 4.802 4.320 -0.001 0.000 0.242 47 A C -2.299 175.329 177.584 0.073 0.000 1.077 47 A CA -1.068 51.003 52.037 0.057 0.000 0.781 47 A CB -0.139 18.895 19.000 0.057 0.000 1.020 47 A HN 0.564 nan 8.150 nan 0.000 0.494 48 P HA 0.186 nan 4.420 nan 0.000 0.260 48 P C 0.977 178.325 177.300 0.080 0.000 1.185 48 P CA 2.099 65.253 63.100 0.090 0.000 0.763 48 P CB 0.385 32.153 31.700 0.113 0.000 0.776 49 G N 1.404 110.249 108.800 0.076 0.000 2.189 49 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.267 49 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.267 49 G C 0.358 175.295 174.900 0.060 0.000 0.975 49 G CA 0.397 45.538 45.100 0.067 0.000 0.644 49 G HN 0.482 nan 8.290 nan 0.000 0.537 50 K N 0.049 120.487 120.400 0.064 0.000 2.288 50 K HA 0.756 5.076 4.320 -0.001 0.000 0.234 50 K C 1.241 177.880 176.600 0.065 0.000 1.037 50 K CA 0.190 56.514 56.287 0.061 0.000 0.914 50 K CB 0.554 33.091 32.500 0.062 0.000 1.197 50 K HN 0.338 nan 8.250 nan 0.000 0.471 51 G N -0.149 108.690 108.800 0.066 0.000 2.508 51 G HA2 0.372 4.332 3.960 -0.001 0.000 0.278 51 G HA3 0.372 4.332 3.960 -0.001 0.000 0.278 51 G C -0.654 174.302 174.900 0.093 0.000 1.389 51 G CA -0.648 44.494 45.100 0.070 0.000 1.050 51 G HN 0.345 nan 8.290 nan 0.000 0.522 52 L N -0.114 121.174 121.223 0.109 0.000 2.350 52 L HA 0.453 4.793 4.340 -0.001 0.000 0.275 52 L C 0.182 177.159 176.870 0.178 0.000 1.099 52 L CA -0.193 54.742 54.840 0.159 0.000 0.808 52 L CB 1.361 43.529 42.059 0.183 0.000 1.149 52 L HN 0.549 nan 8.230 nan 0.000 0.442 53 E N 2.263 122.580 120.200 0.194 0.000 2.241 53 E HA 0.130 4.479 4.350 -0.001 0.000 0.263 53 E C -1.412 175.353 176.600 0.275 0.000 0.882 53 E CA -0.831 55.695 56.400 0.209 0.000 0.769 53 E CB 1.425 31.201 29.700 0.128 0.000 1.185 53 E HN 0.465 nan 8.360 nan 0.000 0.415 54 W N 5.535 126.933 121.300 0.163 0.000 2.193 54 W HA 0.107 4.766 4.660 -0.001 0.000 0.338 54 W C -0.392 176.227 176.519 0.167 0.000 1.310 54 W CA 0.166 57.618 57.345 0.179 0.000 1.243 54 W CB 0.820 30.386 29.460 0.177 0.000 1.165 54 W HN 0.386 nan 8.180 nan 0.000 0.566 55 V N 3.507 123.063 119.914 -0.597 0.000 2.854 55 V HA 0.189 4.309 4.120 -0.001 0.000 0.236 55 V C 0.395 175.882 176.094 -1.013 0.000 1.157 55 V CA 1.004 62.977 62.300 -0.544 0.000 1.187 55 V CB 0.161 32.007 31.823 0.038 0.000 0.949 55 V HN 0.598 nan 8.190 nan 0.000 0.488 56 S N -1.311 113.841 115.700 -0.913 0.000 2.567 56 S HA 0.639 5.109 4.470 -0.001 0.000 0.270 56 S C -1.470 173.119 174.600 -0.018 0.000 1.152 56 S CA -0.321 57.562 58.200 -0.529 0.000 0.835 56 S CB 2.105 65.195 63.200 -0.184 0.000 1.115 56 S HN 0.258 nan 8.310 nan 0.000 0.459 57 S N 1.694 117.427 115.700 0.055 0.000 2.548 57 S HA 0.763 5.232 4.470 -0.001 0.000 0.286 57 S C -1.331 173.363 174.600 0.157 0.000 1.098 57 S CA -0.608 57.591 58.200 -0.001 0.000 0.930 57 S CB 1.607 64.692 63.200 -0.191 0.000 1.070 57 S HN 0.742 nan 8.310 nan 0.000 0.480 58 I N 1.668 122.418 120.570 0.300 0.000 2.569 58 I HA 0.496 4.665 4.170 -0.001 0.000 0.290 58 I C -1.429 174.982 176.117 0.490 0.000 1.088 58 I CA -0.543 60.949 61.300 0.320 0.000 1.047 58 I CB 0.946 39.092 38.000 0.244 0.000 1.237 58 I HN 0.628 nan 8.210 nan 0.000 0.421 59 W N 6.174 127.583 121.300 0.181 0.000 1.992 59 W HA 0.207 4.867 4.660 -0.001 0.000 0.360 59 W C 0.012 176.617 176.519 0.144 0.000 1.369 59 W CA -0.029 57.409 57.345 0.155 0.000 1.403 59 W CB -0.048 29.450 29.460 0.063 0.000 1.215 59 W HN 0.409 nan 8.180 nan 0.000 0.643 65 G N 2.074 110.930 108.800 0.094 0.000 2.441 65 G HA2 0.268 4.227 3.960 -0.001 0.000 0.233 65 G HA3 0.268 4.227 3.960 -0.001 0.000 0.233 65 G C -0.218 174.782 174.900 0.168 0.000 1.703 65 G CA -0.123 45.055 45.100 0.130 0.000 1.020 65 G HN 1.588 nan 8.290 nan 0.000 0.600 66 S N 0.201 115.991 115.700 0.150 0.000 2.553 66 S HA 0.319 4.789 4.470 -0.001 0.000 0.293 66 S C 0.274 174.819 174.600 -0.092 0.000 1.296 66 S CA 0.572 58.855 58.200 0.138 0.000 1.046 66 S CB 0.948 64.228 63.200 0.134 0.000 0.810 66 S HN 0.639 nan 8.310 nan 0.000 0.505 67 N N 1.052 119.600 118.700 -0.253 0.000 2.732 67 N HA 0.261 5.001 4.740 -0.001 0.000 0.247 67 N C -0.979 174.236 175.510 -0.492 0.000 1.305 67 N CA -0.322 52.344 53.050 -0.641 0.000 0.762 67 N CB 1.633 39.161 38.487 -1.598 0.000 1.361 67 N HN 0.889 nan 8.380 nan 0.000 0.545 68 T N -0.801 113.517 114.554 -0.393 0.000 2.884 68 T HA 0.499 4.848 4.350 -0.001 0.000 0.298 68 T C -0.304 174.028 174.700 -0.613 0.000 0.998 68 T CA 0.147 62.051 62.100 -0.327 0.000 1.124 68 T CB 0.573 69.354 68.868 -0.145 0.000 0.931 68 T HN 0.200 nan 8.240 nan 0.000 0.531 69 Y N 0.766 120.910 120.300 -0.261 0.000 2.545 69 Y HA 0.624 5.173 4.550 -0.001 0.000 0.348 69 Y C -0.828 174.902 175.900 -0.284 0.000 1.002 69 Y CA -1.313 56.760 58.100 -0.045 0.000 1.039 69 Y CB 2.151 40.724 38.460 0.188 0.000 1.271 69 Y HN 0.685 nan 8.280 nan 0.000 0.467 70 Y N -0.077 120.415 120.300 0.319 0.000 2.534 70 Y HA 0.659 5.208 4.550 -0.001 0.000 0.345 70 Y C -0.102 175.708 175.900 -0.151 0.000 1.031 70 Y CA -1.681 56.349 58.100 -0.116 0.000 1.022 70 Y CB 1.562 39.984 38.460 -0.063 0.000 1.292 70 Y HN 0.725 nan 8.280 nan 0.000 0.459 71 A N 1.573 124.163 122.820 -0.383 0.000 2.498 71 A HA 0.093 4.412 4.320 -0.001 0.000 0.239 71 A C 0.847 178.444 177.584 0.023 0.000 1.068 71 A CA -0.046 51.951 52.037 -0.067 0.000 0.766 71 A CB 0.113 19.024 19.000 -0.149 0.000 1.003 71 A HN 0.893 nan 8.150 nan 0.000 0.497 72 D N 1.610 122.065 120.400 0.091 0.000 2.133 72 D HA -0.191 4.449 4.640 -0.001 0.000 0.195 72 D C 2.162 178.440 176.300 -0.037 0.000 0.997 72 D CA 2.105 56.131 54.000 0.043 0.000 0.840 72 D CB -0.370 40.466 40.800 0.061 0.000 0.947 72 D HN 0.725 nan 8.370 nan 0.000 0.452 73 S N 0.172 115.836 115.700 -0.061 0.000 2.547 73 S HA -0.058 4.412 4.470 -0.001 0.000 0.235 73 S C 1.862 176.317 174.600 -0.242 0.000 0.980 73 S CA 0.890 59.020 58.200 -0.115 0.000 0.941 73 S CB -0.155 62.991 63.200 -0.090 0.000 0.763 73 S HN 0.273 nan 8.310 nan 0.000 0.532 74 V N -3.012 116.717 119.914 -0.308 0.000 3.502 74 V HA 0.444 4.564 4.120 -0.001 0.000 0.288 74 V C 0.426 176.285 176.094 -0.391 0.000 1.461 74 V CA -0.588 61.368 62.300 -0.574 0.000 1.029 74 V CB -0.762 30.492 31.823 -0.948 0.000 0.843 74 V HN 0.255 nan 8.190 nan 0.000 0.438 75 K N 1.602 121.859 120.400 -0.239 0.000 2.491 75 K HA 0.366 4.686 4.320 -0.001 0.000 0.279 75 K C 1.377 177.833 176.600 -0.241 0.000 1.026 75 K CA 1.520 57.660 56.287 -0.245 0.000 1.070 75 K CB 0.034 32.472 32.500 -0.104 0.000 0.887 75 K HN 0.824 nan 8.250 nan 0.000 0.481 76 G N 3.859 112.481 108.800 -0.296 0.000 2.241 76 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.244 76 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.244 76 G C 0.876 175.691 174.900 -0.141 0.000 0.998 76 G CA 0.446 45.432 45.100 -0.190 0.000 0.621 76 G HN 0.693 nan 8.290 nan 0.000 0.519 77 R N -1.263 119.158 120.500 -0.131 0.000 2.257 77 R HA 0.389 4.729 4.340 -0.001 0.000 0.195 77 R C 0.257 176.698 176.300 0.236 0.000 0.921 77 R CA 0.147 56.258 56.100 0.019 0.000 1.069 77 R CB 0.379 30.683 30.300 0.007 0.000 1.115 77 R HN 0.254 nan 8.270 nan 0.000 0.571 78 F N 1.328 121.175 119.950 -0.172 0.000 2.425 78 F HA 0.417 4.944 4.527 -0.000 0.000 0.331 78 F C 0.313 176.055 175.800 -0.097 0.000 1.085 78 F CA -1.061 56.877 58.000 -0.103 0.000 1.028 78 F CB 1.832 40.826 39.000 -0.010 0.000 1.177 78 F HN -0.283 nan 8.300 nan 0.000 0.487 79 T N 4.052 118.715 114.554 0.182 0.000 2.879 79 T HA 0.483 4.832 4.350 -0.001 0.000 0.290 79 T C -0.615 174.260 174.700 0.292 0.000 0.993 79 T CA -0.423 61.833 62.100 0.259 0.000 0.975 79 T CB 1.636 70.571 68.868 0.111 0.000 0.981 79 T HN 0.500 nan 8.240 nan 0.000 0.439 80 I N 3.562 124.378 120.570 0.411 0.000 2.385 80 I HA 0.681 4.851 4.170 -0.001 0.000 0.294 80 I C -0.041 176.249 176.117 0.288 0.000 0.988 80 I CA 0.070 61.558 61.300 0.313 0.000 1.265 80 I CB 0.731 38.885 38.000 0.256 0.000 1.388 80 I HN 0.821 nan 8.210 nan 0.000 0.480 81 S N 7.008 122.920 115.700 0.352 0.000 2.671 81 S HA 0.753 5.222 4.470 -0.001 0.000 0.277 81 S C -1.045 173.816 174.600 0.435 0.000 1.165 81 S CA -1.057 57.344 58.200 0.334 0.000 0.822 81 S CB 2.066 65.426 63.200 0.267 0.000 1.150 81 S HN 0.868 nan 8.310 nan 0.000 0.479 82 R N 0.046 120.785 120.500 0.399 0.000 2.668 82 R HA 0.616 4.955 4.340 -0.001 0.000 0.272 82 R C -2.165 174.376 176.300 0.401 0.000 1.019 82 R CA -0.696 55.657 56.100 0.421 0.000 0.894 82 R CB 1.613 32.142 30.300 0.382 0.000 1.228 82 R HN 0.604 nan 8.270 nan 0.000 0.460 83 D N 1.819 122.446 120.400 0.379 0.000 2.464 83 D HA 0.185 4.824 4.640 -0.001 0.000 0.243 83 D C -0.280 176.152 176.300 0.221 0.000 1.104 83 D CA -0.430 53.744 54.000 0.290 0.000 0.883 83 D CB 1.056 42.039 40.800 0.306 0.000 1.050 83 D HN 0.505 nan 8.370 nan 0.000 0.524 84 N N 0.866 119.721 118.700 0.260 0.000 2.396 84 N HA -0.139 4.601 4.740 -0.001 0.000 0.180 84 N C 1.771 177.354 175.510 0.121 0.000 1.028 84 N CA 0.574 53.796 53.050 0.287 0.000 0.893 84 N CB 0.104 38.772 38.487 0.301 0.000 0.967 84 N HN 0.427 nan 8.380 nan 0.000 0.440 85 S N 0.229 115.981 115.700 0.087 0.000 2.469 85 S HA -0.008 4.461 4.470 -0.001 0.000 0.238 85 S C 1.413 176.007 174.600 -0.010 0.000 0.998 85 S CA 0.876 59.099 58.200 0.038 0.000 0.957 85 S CB -0.043 63.184 63.200 0.044 0.000 0.764 85 S HN 0.186 nan 8.310 nan 0.000 0.514 86 K N 0.508 120.888 120.400 -0.032 0.000 2.414 86 K HA 0.318 4.638 4.320 -0.001 0.000 0.204 86 K C -0.277 176.169 176.600 -0.255 0.000 1.026 86 K CA -0.197 56.037 56.287 -0.089 0.000 1.108 86 K CB 0.161 32.652 32.500 -0.015 0.000 0.855 86 K HN 0.145 nan 8.250 nan 0.000 0.517 87 N N 1.472 119.936 118.700 -0.394 0.000 2.716 87 N HA -0.157 4.582 4.740 -0.001 0.000 0.250 87 N C -1.485 173.308 175.510 -1.194 0.000 1.033 87 N CA 1.191 53.676 53.050 -0.940 0.000 0.727 87 N CB -0.916 37.206 38.487 -0.607 0.000 0.950 87 N HN 0.105 nan 8.380 nan 0.000 0.541 88 T N 0.090 114.127 114.554 -0.861 0.000 2.886 88 T HA 0.569 4.919 4.350 -0.001 0.000 0.292 88 T C -0.408 174.085 174.700 -0.345 0.000 1.012 88 T CA -0.640 61.107 62.100 -0.589 0.000 0.982 88 T CB 2.121 70.697 68.868 -0.486 0.000 1.018 88 T HN 0.201 nan 8.240 nan 0.000 0.451 89 L N 3.361 124.468 121.223 -0.192 0.000 2.322 89 L HA 0.729 5.069 4.340 -0.001 0.000 0.279 89 L C -1.688 175.165 176.870 -0.028 0.000 1.036 89 L CA -0.370 54.506 54.840 0.059 0.000 0.807 89 L CB 0.682 42.835 42.059 0.157 0.000 1.226 89 L HN 0.596 nan 8.230 nan 0.000 0.433 90 Y N 4.398 124.974 120.300 0.459 0.000 2.509 90 Y HA 0.690 5.240 4.550 -0.001 0.000 0.341 90 Y C -0.816 175.291 175.900 0.346 0.000 1.038 90 Y CA -0.799 57.517 58.100 0.360 0.000 1.089 90 Y CB 1.937 40.500 38.460 0.171 0.000 1.241 90 Y HN 0.497 nan 8.280 nan 0.000 0.468 91 L N 2.790 124.042 121.223 0.048 0.000 2.406 91 L HA 0.472 4.812 4.340 -0.001 0.000 0.270 91 L C -1.127 175.538 176.870 -0.343 0.000 0.982 91 L CA -0.656 53.952 54.840 -0.386 0.000 0.843 91 L CB 1.486 42.769 42.059 -1.294 0.000 1.225 91 L HN 0.654 nan 8.230 nan 0.000 0.412 92 Q N 4.922 124.604 119.800 -0.197 0.000 2.296 92 Q HA 0.596 4.936 4.340 -0.001 0.000 0.257 92 Q C -1.369 174.420 176.000 -0.351 0.000 0.942 92 Q CA 0.313 55.984 55.803 -0.221 0.000 0.939 92 Q CB 1.080 29.753 28.738 -0.109 0.000 1.198 92 Q HN 0.674 nan 8.270 nan 0.000 0.429 93 M N 4.254 123.569 119.600 -0.476 0.000 2.078 93 M HA 0.465 4.945 4.480 -0.001 0.000 0.320 93 M C -0.913 175.252 176.300 -0.227 0.000 0.969 93 M CA -0.699 54.230 55.300 -0.618 0.000 0.929 93 M CB 1.390 33.344 32.600 -1.076 0.000 1.504 93 M HN 0.519 nan 8.290 nan 0.000 0.419 94 N N 0.642 119.322 118.700 -0.034 0.000 2.404 94 N HA 0.418 5.158 4.740 -0.001 0.000 0.297 94 N C -0.156 175.393 175.510 0.065 0.000 1.163 94 N CA -0.331 52.722 53.050 0.004 0.000 0.864 94 N CB 1.845 40.332 38.487 0.001 0.000 1.247 94 N HN 0.670 nan 8.380 nan 0.000 0.510 95 S N -0.357 115.360 115.700 0.028 0.000 3.682 95 S HA -0.179 4.291 4.470 -0.001 0.000 0.354 95 S C 0.204 174.841 174.600 0.062 0.000 1.034 95 S CA 0.150 58.370 58.200 0.033 0.000 1.084 95 S CB -1.615 61.599 63.200 0.023 0.000 0.903 95 S HN 0.424 nan 8.310 nan 0.000 0.470 96 L N 0.891 122.153 121.223 0.065 0.000 2.485 96 L HA 0.229 4.569 4.340 -0.001 0.000 0.275 96 L C 1.051 177.965 176.870 0.072 0.000 1.207 96 L CA 0.646 55.545 54.840 0.099 0.000 0.855 96 L CB 0.360 42.450 42.059 0.051 0.000 1.114 96 L HN 0.290 nan 8.230 nan 0.000 0.485 97 R N 1.510 122.064 120.500 0.089 0.000 2.778 97 R HA 0.468 4.808 4.340 -0.001 0.000 0.277 97 R C 0.741 177.083 176.300 0.071 0.000 0.977 97 R CA -0.335 55.801 56.100 0.059 0.000 0.950 97 R CB 1.463 31.788 30.300 0.041 0.000 1.165 97 R HN 0.727 nan 8.270 nan 0.000 0.474 98 A N 1.626 124.475 122.820 0.049 0.000 1.948 98 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 98 A C 1.228 178.855 177.584 0.072 0.000 1.177 98 A CA 1.768 53.837 52.037 0.054 0.000 0.636 98 A CB -0.353 18.663 19.000 0.027 0.000 0.815 98 A HN 0.793 nan 8.150 nan 0.000 0.449 99 E N 0.515 120.753 120.200 0.062 0.000 2.511 99 E HA -0.011 4.339 4.350 -0.001 0.000 0.196 99 E C 0.497 177.157 176.600 0.099 0.000 1.066 99 E CA 0.665 57.105 56.400 0.065 0.000 0.871 99 E CB -0.026 29.698 29.700 0.039 0.000 0.863 99 E HN 0.555 nan 8.360 nan 0.000 0.520 100 D N 0.303 120.789 120.400 0.144 0.000 2.339 100 D HA -0.011 4.629 4.640 -0.001 0.000 0.217 100 D C -0.061 176.412 176.300 0.289 0.000 1.050 100 D CA 0.308 54.458 54.000 0.251 0.000 0.856 100 D CB 0.093 41.102 40.800 0.349 0.000 0.922 100 D HN 0.023 nan 8.370 nan 0.000 0.518 101 T N 1.695 116.368 114.554 0.198 0.000 2.822 101 T HA 0.329 4.679 4.350 -0.001 0.000 0.288 101 T C 0.224 175.033 174.700 0.182 0.000 0.991 101 T CA 0.269 62.484 62.100 0.191 0.000 1.176 101 T CB 0.441 69.400 68.868 0.152 0.000 0.951 101 T HN 0.188 nan 8.240 nan 0.000 0.526 102 A N 3.278 126.231 122.820 0.220 0.000 2.549 102 A HA 0.539 4.858 4.320 -0.001 0.000 0.291 102 A C -0.966 176.697 177.584 0.131 0.000 1.034 102 A CA -0.817 51.282 52.037 0.102 0.000 0.655 102 A CB 0.787 19.723 19.000 -0.107 0.000 1.299 102 A HN 0.554 nan 8.150 nan 0.000 0.427 103 V N 1.564 121.481 119.914 0.005 0.000 2.461 103 V HA 0.349 4.469 4.120 -0.001 0.000 0.275 103 V C -0.969 175.018 176.094 -0.178 0.000 1.047 103 V CA 0.252 62.515 62.300 -0.062 0.000 0.955 103 V CB 0.368 32.097 31.823 -0.158 0.000 0.988 103 V HN 0.645 nan 8.190 nan 0.000 0.471 104 Y N 4.742 124.961 120.300 -0.135 0.000 2.335 104 Y HA 0.494 5.044 4.550 -0.001 0.000 0.339 104 Y C -0.193 175.730 175.900 0.038 0.000 0.987 104 Y CA -0.550 57.571 58.100 0.035 0.000 1.140 104 Y CB 1.035 39.529 38.460 0.057 0.000 1.173 104 Y HN 0.529 nan 8.280 nan 0.000 0.486 105 Y N 2.463 123.036 120.300 0.455 0.000 2.330 105 Y HA 0.423 4.973 4.550 -0.001 0.000 0.336 105 Y C 0.398 176.437 175.900 0.231 0.000 1.036 105 Y CA -1.131 57.194 58.100 0.375 0.000 1.125 105 Y CB 0.936 39.661 38.460 0.441 0.000 1.194 105 Y HN 0.670 nan 8.280 nan 0.000 0.469 106 c N 1.262 119.904 118.600 0.070 0.000 2.405 106 c HA 0.972 5.542 4.570 -0.001 0.000 0.365 106 c C 0.128 174.028 174.090 -0.317 0.000 1.233 106 c CA -0.731 55.285 56.329 -0.521 0.000 2.230 106 c CB -0.050 41.916 42.510 -0.907 0.000 2.443 106 c HN 0.967 nan 8.230 nan 0.000 0.556 107 A N 2.852 125.388 122.820 -0.473 0.000 2.520 107 A HA 0.758 5.078 4.320 -0.001 0.000 0.298 107 A C -0.537 176.837 177.584 -0.351 0.000 1.051 107 A CA -0.549 51.125 52.037 -0.605 0.000 0.690 107 A CB 1.143 19.337 19.000 -1.342 0.000 1.281 107 A HN 0.965 nan 8.150 nan 0.000 0.402 108 R N 1.792 122.118 120.500 -0.291 0.000 2.340 108 R HA 0.319 4.658 4.340 -0.001 0.000 0.300 108 R C -1.678 174.555 176.300 -0.113 0.000 1.069 108 R CA -0.298 55.676 56.100 -0.209 0.000 0.984 108 R CB 0.346 30.378 30.300 -0.446 0.000 1.003 108 R HN 0.613 nan 8.270 nan 0.000 0.459 109 F N 3.689 123.489 119.950 -0.251 0.000 2.391 109 F HA 0.408 4.935 4.527 -0.001 0.000 0.359 109 F C 0.162 175.810 175.800 -0.254 0.000 1.122 109 F CA -0.576 57.223 58.000 -0.335 0.000 1.120 109 F CB 1.469 40.050 39.000 -0.699 0.000 1.142 109 F HN 0.659 nan 8.300 nan 0.000 0.483 110 A N 4.655 126.988 122.820 -0.811 0.000 2.390 110 A HA 0.521 4.840 4.320 -0.001 0.000 0.232 110 A C 1.474 178.593 177.584 -0.775 0.000 1.233 110 A CA 0.365 52.034 52.037 -0.614 0.000 0.907 110 A CB -1.117 17.688 19.000 -0.325 0.000 0.967 110 A HN 1.428 nan 8.150 nan 0.000 0.512 111 G N -0.051 107.790 108.800 -1.598 0.000 2.611 111 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.301 111 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.301 111 G C 1.355 175.981 174.900 -0.456 0.000 1.233 111 G CA 0.356 44.840 45.100 -1.027 0.000 0.993 111 G HN 1.329 nan 8.290 nan 0.000 0.553 112 G N -0.811 107.812 108.800 -0.295 0.000 2.535 112 G HA2 0.152 4.111 3.960 -0.001 0.000 0.218 112 G HA3 0.152 4.111 3.960 -0.001 0.000 0.218 112 G C 0.785 175.446 174.900 -0.397 0.000 1.122 112 G CA 1.107 46.017 45.100 -0.316 0.000 0.769 112 G HN 0.497 nan 8.290 nan 0.000 0.549 135 A N 0.026 122.635 122.820 -0.351 0.000 5.481 135 A HA -0.251 4.069 4.320 -0.001 0.000 0.318 135 A C 0.222 177.630 177.584 -0.295 0.000 1.837 135 A CA 1.498 53.310 52.037 -0.375 0.000 0.717 135 A CB -1.368 17.530 19.000 -0.170 0.000 1.349 135 A HN 1.133 nan 8.150 nan 0.000 0.388 136 Y N 2.053 122.359 120.300 0.009 0.000 2.691 136 Y HA 0.345 4.895 4.550 -0.001 0.000 0.338 136 Y C 1.348 177.225 175.900 -0.039 0.000 1.148 136 Y CA -0.170 57.849 58.100 -0.135 0.000 1.430 136 Y CB 0.196 38.516 38.460 -0.233 0.000 1.303 136 Y HN 0.620 nan 8.280 nan 0.000 0.499 137 D N -0.285 120.114 120.400 -0.002 0.000 2.354 137 D HA 0.036 4.675 4.640 -0.001 0.000 0.209 137 D C -0.194 176.116 176.300 0.017 0.000 1.015 137 D CA 0.506 54.521 54.000 0.025 0.000 0.867 137 D CB 0.353 41.117 40.800 -0.060 0.000 0.933 137 D HN 0.150 nan 8.370 nan 0.000 0.520 138 V N 0.360 120.205 119.914 -0.114 0.000 2.638 138 V HA 0.450 4.570 4.120 -0.001 0.000 0.306 138 V C -1.396 174.586 176.094 -0.187 0.000 1.052 138 V CA -0.961 61.282 62.300 -0.095 0.000 0.885 138 V CB 1.689 33.356 31.823 -0.260 0.000 0.999 138 V HN 0.011 nan 8.190 nan 0.000 0.424 139 W N 1.819 123.104 121.300 -0.026 0.000 2.785 139 W HA 0.754 5.413 4.660 -0.001 0.000 0.333 139 W C 0.646 177.199 176.519 0.056 0.000 1.062 139 W CA -0.372 56.967 57.345 -0.010 0.000 1.233 139 W CB 2.040 31.459 29.460 -0.068 0.000 1.413 139 W HN 0.827 nan 8.180 nan 0.000 0.489 140 G N 1.247 110.242 108.800 0.325 0.000 2.588 140 G HA2 0.194 4.153 3.960 -0.001 0.000 0.278 140 G HA3 0.194 4.153 3.960 -0.001 0.000 0.278 140 G C 0.681 175.810 174.900 0.383 0.000 1.307 140 G CA -0.315 44.956 45.100 0.284 0.000 1.016 140 G HN 0.535 nan 8.290 nan 0.000 0.503 141 Q N -0.564 119.406 119.800 0.282 0.000 2.389 141 Q HA 0.255 4.595 4.340 -0.001 0.000 0.204 141 Q C 0.832 176.990 176.000 0.263 0.000 0.944 141 Q CA 1.010 56.971 55.803 0.264 0.000 0.908 141 Q CB -0.103 28.727 28.738 0.154 0.000 1.002 141 Q HN 1.785 nan 8.270 nan 0.000 0.493 142 G N 0.344 109.244 108.800 0.166 0.000 2.719 142 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.686 142 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.686 142 G C -1.121 173.751 174.900 -0.048 0.000 1.201 142 G CA -0.141 44.825 45.100 -0.223 0.000 0.768 142 G HN 0.295 nan 8.290 nan 0.000 0.629 143 T N 0.893 115.442 114.554 -0.008 0.000 2.881 143 T HA 0.574 4.923 4.350 -0.001 0.000 0.290 143 T C -0.305 174.428 174.700 0.055 0.000 1.000 143 T CA -0.385 61.738 62.100 0.038 0.000 0.978 143 T CB 1.146 70.055 68.868 0.068 0.000 0.997 143 T HN 1.614 nan 8.240 nan 0.000 0.443 144 L N 6.618 127.861 121.223 0.035 0.000 2.290 144 L HA 0.715 5.055 4.340 -0.001 0.000 0.284 144 L C -0.947 175.960 176.870 0.062 0.000 1.078 144 L CA -0.038 54.841 54.840 0.066 0.000 0.815 144 L CB 0.904 42.985 42.059 0.037 0.000 1.162 144 L HN 0.426 nan 8.230 nan 0.000 0.435 145 V N 4.657 124.645 119.914 0.123 0.000 2.370 145 V HA 0.475 4.594 4.120 -0.001 0.000 0.283 145 V C 0.032 176.192 176.094 0.110 0.000 1.023 145 V CA -0.387 61.942 62.300 0.048 0.000 0.857 145 V CB 1.497 33.261 31.823 -0.098 0.000 0.985 145 V HN 0.887 nan 8.190 nan 0.000 0.443 146 T N 4.716 119.322 114.554 0.087 0.000 2.786 146 T HA 0.505 4.855 4.350 -0.001 0.000 0.283 146 T C -0.351 174.431 174.700 0.135 0.000 0.992 146 T CA -0.363 61.818 62.100 0.134 0.000 0.954 146 T CB 1.475 70.432 68.868 0.148 0.000 0.934 146 T HN 0.317 nan 8.240 nan 0.000 0.440 147 V N 3.347 123.344 119.914 0.137 0.000 2.328 147 V HA 0.755 4.875 4.120 -0.001 0.000 0.278 147 V C 0.050 176.206 176.094 0.104 0.000 1.021 147 V CA -0.446 61.917 62.300 0.106 0.000 0.838 147 V CB 1.009 32.886 31.823 0.089 0.000 0.999 147 V HN 0.915 nan 8.190 nan 0.000 0.447 148 S N 2.687 118.445 115.700 0.097 0.000 2.537 148 S HA 0.362 4.832 4.470 -0.001 0.000 0.271 148 S C 0.722 175.301 174.600 -0.035 0.000 1.148 148 S CA 0.128 58.344 58.200 0.027 0.000 0.868 148 S CB 2.154 65.390 63.200 0.061 0.000 1.115 148 S HN 0.876 nan 8.310 nan 0.000 0.461 149 S N 2.321 117.958 115.700 -0.104 0.000 2.558 149 S HA 0.379 4.849 4.470 -0.001 0.000 0.217 149 S C 0.898 175.383 174.600 -0.191 0.000 0.975 149 S CA 0.257 58.393 58.200 -0.107 0.000 0.912 149 S CB -0.282 62.866 63.200 -0.088 0.000 0.776 149 S HN 1.181 nan 8.310 nan 0.000 0.526 150 A N 1.719 124.300 122.820 -0.397 0.000 2.477 150 A HA 0.558 4.877 4.320 -0.001 0.000 0.246 150 A C 0.411 177.718 177.584 -0.462 0.000 1.078 150 A CA -0.251 51.395 52.037 -0.652 0.000 0.770 150 A CB 0.143 18.292 19.000 -1.418 0.000 1.011 150 A HN 0.353 nan 8.150 nan 0.000 0.494 151 S N 0.717 116.301 115.700 -0.194 0.000 2.608 151 S HA 0.464 4.934 4.470 -0.001 0.000 0.291 151 S C 0.372 175.113 174.600 0.234 0.000 1.146 151 S CA -0.486 57.747 58.200 0.056 0.000 1.043 151 S CB 1.112 64.335 63.200 0.039 0.000 1.037 151 S HN 0.803 nan 8.310 nan 0.000 0.520 152 T N 3.355 118.110 114.554 0.335 0.000 2.867 152 T HA 0.026 4.375 4.350 -0.001 0.000 0.290 152 T C 0.021 174.887 174.700 0.278 0.000 1.025 152 T CA 0.816 63.126 62.100 0.351 0.000 1.146 152 T CB -0.236 68.760 68.868 0.213 0.000 1.024 152 T HN 0.494 nan 8.240 nan 0.000 0.519 153 K N 1.675 122.278 120.400 0.338 0.000 2.571 153 K HA 0.460 4.779 4.320 -0.001 0.000 0.252 153 K C -0.027 176.697 176.600 0.208 0.000 0.956 153 K CA -0.675 55.748 56.287 0.227 0.000 0.822 153 K CB 1.490 34.089 32.500 0.165 0.000 1.286 153 K HN 0.747 nan 8.250 nan 0.000 0.439 154 G N 4.070 112.972 108.800 0.170 0.000 2.483 154 G HA2 0.311 4.271 3.960 -0.001 0.000 0.248 154 G HA3 0.311 4.271 3.960 -0.001 0.000 0.248 154 G C -2.349 172.539 174.900 -0.020 0.000 1.248 154 G CA -0.893 44.264 45.100 0.095 0.000 0.838 154 G HN 0.413 nan 8.290 nan 0.000 0.566 155 P HA 0.198 nan 4.420 nan 0.000 0.274 155 P C -0.278 176.951 177.300 -0.118 0.000 1.246 155 P CA -0.367 62.690 63.100 -0.072 0.000 0.795 155 P CB 1.182 32.773 31.700 -0.182 0.000 1.006 156 S N -0.185 115.412 115.700 -0.171 0.000 2.554 156 S HA 0.414 4.883 4.470 -0.001 0.000 0.278 156 S C -0.157 174.080 174.600 -0.605 0.000 1.242 156 S CA -0.557 57.403 58.200 -0.401 0.000 1.051 156 S CB 0.650 63.566 63.200 -0.474 0.000 0.986 156 S HN 0.211 nan 8.310 nan 0.000 0.502 157 V N 3.960 123.487 119.914 -0.645 0.000 2.407 157 V HA 0.544 4.664 4.120 -0.001 0.000 0.291 157 V C -1.224 174.599 176.094 -0.451 0.000 1.018 157 V CA -0.684 61.333 62.300 -0.471 0.000 0.842 157 V CB 0.534 32.215 31.823 -0.237 0.000 0.996 157 V HN 0.716 nan 8.190 nan 0.000 0.426 158 F N 5.624 125.600 119.950 0.042 0.000 2.508 158 F HA 0.682 5.209 4.527 -0.000 0.000 0.325 158 F C -2.125 173.719 175.800 0.073 0.000 1.090 158 F CA -3.061 54.970 58.000 0.051 0.000 0.945 158 F CB 1.817 40.846 39.000 0.049 0.000 1.156 158 F HN 0.270 nan 8.300 nan 0.000 0.463 159 P HA 0.165 nan 4.420 nan 0.000 0.271 159 P C -0.822 176.594 177.300 0.194 0.000 1.218 159 P CA -0.088 63.139 63.100 0.211 0.000 0.780 159 P CB 1.187 32.992 31.700 0.175 0.000 0.901 160 L N 2.107 123.444 121.223 0.190 0.000 2.287 160 L HA 0.432 4.771 4.340 -0.001 0.000 0.280 160 L C 0.706 177.636 176.870 0.100 0.000 1.055 160 L CA -0.747 54.177 54.840 0.140 0.000 0.863 160 L CB 0.745 42.894 42.059 0.151 0.000 1.245 160 L HN 0.370 nan 8.230 nan 0.000 0.432 161 A N 5.981 128.849 122.820 0.079 0.000 2.320 161 A HA 0.662 4.981 4.320 -0.001 0.000 0.287 161 A C -2.098 175.507 177.584 0.034 0.000 1.181 161 A CA -1.202 50.873 52.037 0.063 0.000 0.831 161 A CB -0.069 18.969 19.000 0.063 0.000 1.102 161 A HN 0.400 nan 8.150 nan 0.000 0.513 162 P HA 0.305 nan 4.420 nan 0.000 0.269 162 P C -0.186 177.122 177.300 0.013 0.000 1.215 162 P CA 0.078 63.178 63.100 -0.000 0.000 0.780 162 P CB 1.121 32.809 31.700 -0.021 0.000 0.898 163 S N -0.168 115.537 115.700 0.007 0.000 2.588 163 S HA 0.558 5.027 4.470 -0.001 0.000 0.269 163 S C -0.239 174.365 174.600 0.007 0.000 1.157 163 S CA -0.526 57.681 58.200 0.011 0.000 0.824 163 S CB 0.902 64.110 63.200 0.012 0.000 1.126 163 S HN 0.576 nan 8.310 nan 0.000 0.464 170 G N 0.901 109.700 108.800 -0.003 0.000 3.575 170 G HA2 0.471 4.431 3.960 -0.001 0.000 0.273 170 G HA3 0.471 4.431 3.960 -0.001 0.000 0.273 170 G C -0.025 174.871 174.900 -0.007 0.000 1.053 170 G CA 0.869 45.967 45.100 -0.002 0.000 0.803 170 G HN 0.537 nan 8.290 nan 0.000 0.528 171 T N 0.457 115.004 114.554 -0.011 0.000 2.863 171 T HA 0.726 5.076 4.350 -0.001 0.000 0.285 171 T C -0.358 174.325 174.700 -0.030 0.000 1.009 171 T CA -0.292 61.794 62.100 -0.022 0.000 0.989 171 T CB 2.235 71.090 68.868 -0.022 0.000 1.004 171 T HN 0.305 nan 8.240 nan 0.000 0.455 172 A N 1.580 124.370 122.820 -0.050 0.000 2.384 172 A HA 0.968 5.288 4.320 -0.001 0.000 0.312 172 A C -0.634 176.892 177.584 -0.096 0.000 1.113 172 A CA -0.943 51.057 52.037 -0.061 0.000 0.779 172 A CB 1.317 20.282 19.000 -0.059 0.000 1.307 172 A HN 1.115 nan 8.150 nan 0.000 0.436 173 A N 0.479 123.249 122.820 -0.083 0.000 2.355 173 A HA 0.836 5.156 4.320 -0.001 0.000 0.324 173 A C -0.607 176.904 177.584 -0.121 0.000 1.117 173 A CA -0.407 51.566 52.037 -0.107 0.000 0.785 173 A CB 0.671 19.644 19.000 -0.045 0.000 1.254 173 A HN 2.007 nan 8.150 nan 0.000 0.453 174 L N -0.816 120.291 121.223 -0.194 0.000 2.397 174 L HA 1.098 5.438 4.340 -0.001 0.000 0.251 174 L C 0.080 176.861 176.870 -0.149 0.000 1.064 174 L CA -0.023 54.723 54.840 -0.157 0.000 0.859 174 L CB 1.387 43.310 42.059 -0.227 0.000 1.468 174 L HN 1.492 nan 8.230 nan 0.000 0.411 175 G N -1.567 107.266 108.800 0.055 0.000 2.348 175 G HA2 0.499 4.458 3.960 -0.001 0.000 0.296 175 G HA3 0.499 4.458 3.960 -0.001 0.000 0.296 175 G C -2.064 173.150 174.900 0.524 0.000 1.258 175 G CA -0.137 45.156 45.100 0.323 0.000 0.868 175 G HN 0.820 nan 8.290 nan 0.000 0.488 176 c N -0.285 118.615 118.600 0.500 0.000 2.481 176 c HA 0.650 5.220 4.570 -0.001 0.000 0.324 176 c C -0.400 173.815 174.090 0.208 0.000 1.170 176 c CA -0.582 55.910 56.329 0.272 0.000 1.361 176 c CB 0.573 43.127 42.510 0.075 0.000 1.977 176 c HN 0.830 nan 8.230 nan 0.000 0.459 177 L N 5.005 126.340 121.223 0.187 0.000 2.278 177 L HA 0.619 4.959 4.340 -0.001 0.000 0.287 177 L C -0.489 176.429 176.870 0.081 0.000 1.072 177 L CA 0.401 55.348 54.840 0.177 0.000 0.819 177 L CB 0.760 42.969 42.059 0.249 0.000 1.176 177 L HN 0.513 nan 8.230 nan 0.000 0.435 178 V N 6.231 126.189 119.914 0.074 0.000 2.275 178 V HA 0.428 4.548 4.120 -0.001 0.000 0.272 178 V C 0.099 176.276 176.094 0.138 0.000 1.028 178 V CA -0.605 61.698 62.300 0.005 0.000 0.810 178 V CB 0.674 32.464 31.823 -0.055 0.000 1.043 178 V HN 0.755 nan 8.190 nan 0.000 0.453 179 K N 2.775 123.227 120.400 0.087 0.000 2.259 179 K HA 0.489 4.809 4.320 -0.001 0.000 0.252 179 K C -0.807 175.888 176.600 0.159 0.000 0.936 179 K CA -0.544 55.840 56.287 0.161 0.000 0.810 179 K CB 1.202 33.813 32.500 0.184 0.000 1.143 179 K HN 0.571 nan 8.250 nan 0.000 0.427 180 D N 1.928 122.408 120.400 0.134 0.000 2.778 180 D HA -0.196 4.444 4.640 -0.001 0.000 0.246 180 D C -1.356 175.008 176.300 0.107 0.000 1.107 180 D CA 1.182 55.224 54.000 0.072 0.000 0.732 180 D CB -1.464 39.382 40.800 0.075 0.000 1.055 180 D HN 0.502 nan 8.370 nan 0.000 0.429 181 Y N -1.602 118.717 120.300 0.032 0.000 2.562 181 Y HA 0.818 5.368 4.550 -0.000 0.000 0.343 181 Y C -0.886 175.144 175.900 0.217 0.000 1.025 181 Y CA -1.675 56.393 58.100 -0.054 0.000 1.082 181 Y CB 1.651 39.858 38.460 -0.422 0.000 1.264 181 Y HN -0.033 nan 8.280 nan 0.000 0.478 182 F N 3.346 123.393 119.950 0.161 0.000 2.650 182 F HA 0.652 5.179 4.527 -0.000 0.000 0.310 182 F C -2.971 173.077 175.800 0.413 0.000 1.112 182 F CA -2.099 56.069 58.000 0.280 0.000 0.986 182 F CB 2.416 41.511 39.000 0.158 0.000 1.285 182 F HN 0.442 nan 8.300 nan 0.000 0.440 183 P HA 0.254 nan 4.420 nan 0.000 0.317 183 P C -1.033 176.196 177.300 -0.117 0.000 1.307 183 P CA -0.192 62.370 63.100 -0.897 0.000 0.749 183 P CB 1.050 32.146 31.700 -1.007 0.000 1.377 184 E N 0.080 120.060 120.200 -0.368 0.000 2.392 184 E HA 0.227 4.577 4.350 -0.001 0.000 0.256 184 E C -1.797 174.762 176.600 -0.068 0.000 1.145 184 E CA -1.145 55.150 56.400 -0.174 0.000 0.929 184 E CB -0.395 29.059 29.700 -0.409 0.000 0.998 184 E HN 0.455 nan 8.360 nan 0.000 0.442 185 P HA 0.315 nan 4.420 nan 0.000 0.291 185 P C -1.357 175.971 177.300 0.047 0.000 1.304 185 P CA -0.632 62.486 63.100 0.031 0.000 0.929 185 P CB 1.314 32.996 31.700 -0.031 0.000 1.317 186 V N -0.123 119.742 119.914 -0.081 0.000 2.815 186 V HA 0.672 4.792 4.120 -0.001 0.000 0.314 186 V C -0.479 175.539 176.094 -0.127 0.000 1.064 186 V CA -0.323 61.851 62.300 -0.209 0.000 0.952 186 V CB 1.942 33.411 31.823 -0.591 0.000 1.020 186 V HN 0.906 nan 8.190 nan 0.000 0.439 187 T N 2.648 117.130 114.554 -0.121 0.000 2.863 187 T HA 0.823 5.173 4.350 -0.001 0.000 0.285 187 T C -0.992 173.632 174.700 -0.126 0.000 1.009 187 T CA -0.693 61.349 62.100 -0.095 0.000 0.989 187 T CB 1.632 70.455 68.868 -0.074 0.000 1.004 187 T HN 0.548 nan 8.240 nan 0.000 0.455 188 V N 2.144 121.987 119.914 -0.119 0.000 2.638 188 V HA 0.790 4.910 4.120 -0.001 0.000 0.306 188 V C 0.118 176.102 176.094 -0.184 0.000 1.052 188 V CA -0.875 61.309 62.300 -0.194 0.000 0.885 188 V CB 1.621 33.316 31.823 -0.212 0.000 0.999 188 V HN 1.276 nan 8.190 nan 0.000 0.424 189 S N 2.119 117.665 115.700 -0.256 0.000 2.715 189 S HA 0.838 5.307 4.470 -0.001 0.000 0.307 189 S C -1.628 172.756 174.600 -0.361 0.000 1.119 189 S CA -0.790 57.308 58.200 -0.170 0.000 0.937 189 S CB 1.896 65.051 63.200 -0.075 0.000 1.150 189 S HN 0.575 nan 8.310 nan 0.000 0.521 190 W N 0.625 121.931 121.300 0.009 0.000 2.600 190 W HA 0.568 5.227 4.660 -0.001 0.000 0.325 190 W C 0.188 176.732 176.519 0.040 0.000 1.034 190 W CA -0.417 56.948 57.345 0.034 0.000 1.226 190 W CB 0.800 30.284 29.460 0.041 0.000 1.379 190 W HN 0.930 nan 8.180 nan 0.000 0.466 191 N N 2.628 121.486 118.700 0.264 0.000 2.721 191 N HA -0.260 4.480 4.740 -0.001 0.000 0.249 191 N C -0.017 175.545 175.510 0.087 0.000 1.072 191 N CA 1.055 54.202 53.050 0.162 0.000 0.710 191 N CB -0.900 37.697 38.487 0.184 0.000 0.993 191 N HN 0.565 nan 8.380 nan 0.000 0.547 192 S N -2.251 113.477 115.700 0.046 0.000 3.698 192 S HA -0.181 4.289 4.470 -0.001 0.000 0.338 192 S C 1.286 175.902 174.600 0.027 0.000 1.089 192 S CA 1.691 59.900 58.200 0.014 0.000 0.991 192 S CB -1.503 61.701 63.200 0.007 0.000 0.909 192 S HN 1.178 nan 8.310 nan 0.000 0.485 193 G N -0.053 108.778 108.800 0.050 0.000 2.308 193 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.221 193 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.221 193 G C 0.924 175.865 174.900 0.068 0.000 1.032 193 G CA 0.810 45.940 45.100 0.051 0.000 0.623 193 G HN 1.728 nan 8.290 nan 0.000 0.506 194 A N -0.504 122.358 122.820 0.070 0.000 2.121 194 A HA 0.533 4.853 4.320 -0.001 0.000 0.218 194 A C 1.188 178.820 177.584 0.081 0.000 1.154 194 A CA 1.769 53.844 52.037 0.062 0.000 0.679 194 A CB -0.033 18.998 19.000 0.051 0.000 0.795 194 A HN 1.382 nan 8.150 nan 0.000 0.458 195 L N 0.647 121.947 121.223 0.129 0.000 2.295 195 L HA 0.491 4.830 4.340 -0.001 0.000 0.281 195 L C 0.782 177.707 176.870 0.093 0.000 1.018 195 L CA 0.831 55.745 54.840 0.123 0.000 0.841 195 L CB 1.290 43.467 42.059 0.198 0.000 1.218 195 L HN 0.226 nan 8.230 nan 0.000 0.424 196 T N -0.954 113.619 114.554 0.031 0.000 2.966 196 T HA 0.171 4.521 4.350 -0.001 0.000 0.254 196 T C 0.756 175.422 174.700 -0.058 0.000 0.961 196 T CA 0.486 62.589 62.100 0.005 0.000 0.915 196 T CB -0.090 68.784 68.868 0.010 0.000 1.186 196 T HN 0.522 nan 8.240 nan 0.000 0.505 197 S N 0.826 116.489 115.700 -0.060 0.000 2.549 197 S HA 0.458 4.927 4.470 -0.001 0.000 0.279 197 S C 1.622 176.135 174.600 -0.145 0.000 1.321 197 S CA 0.665 58.813 58.200 -0.088 0.000 1.054 197 S CB -0.226 62.940 63.200 -0.057 0.000 0.899 197 S HN 1.542 nan 8.310 nan 0.000 0.497 198 G N 2.564 111.251 108.800 -0.188 0.000 2.162 198 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.260 198 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.260 198 G C 0.063 174.743 174.900 -0.367 0.000 0.976 198 G CA 0.183 45.138 45.100 -0.242 0.000 0.655 198 G HN 1.114 nan 8.290 nan 0.000 0.533 199 V N 2.541 122.233 119.914 -0.370 0.000 2.461 199 V HA 0.458 4.577 4.120 -0.001 0.000 0.275 199 V C 0.190 175.994 176.094 -0.482 0.000 1.047 199 V CA -0.534 61.565 62.300 -0.336 0.000 0.955 199 V CB 1.220 32.967 31.823 -0.127 0.000 0.988 199 V HN 0.353 nan 8.190 nan 0.000 0.471 200 H N 2.564 121.540 119.070 -0.156 0.000 2.708 200 H HA 0.350 4.906 4.556 -0.001 0.000 0.320 200 H C -0.396 174.739 175.328 -0.322 0.000 0.991 200 H CA -0.434 55.418 56.048 -0.327 0.000 1.243 200 H CB 1.815 31.226 29.762 -0.585 0.000 1.446 200 H HN 0.511 nan 8.280 nan 0.000 0.502 201 T N 5.437 119.923 114.554 -0.113 0.000 2.781 201 T HA 0.243 4.593 4.350 -0.001 0.000 0.305 201 T C 0.432 175.098 174.700 -0.057 0.000 1.001 201 T CA -0.482 61.620 62.100 0.003 0.000 0.950 201 T CB -0.298 68.613 68.868 0.071 0.000 0.955 201 T HN 0.190 nan 8.240 nan 0.000 0.471 202 F N 3.646 123.677 119.950 0.136 0.000 2.450 202 F HA 0.349 4.876 4.527 -0.000 0.000 0.339 202 F C -1.557 174.303 175.800 0.099 0.000 1.146 202 F CA -2.260 55.804 58.000 0.107 0.000 1.267 202 F CB -0.150 38.906 39.000 0.093 0.000 1.178 202 F HN 0.329 nan 8.300 nan 0.000 0.585 203 P HA 0.153 nan 4.420 nan 0.000 0.269 203 P C -0.907 176.519 177.300 0.210 0.000 1.209 203 P CA -0.340 62.875 63.100 0.192 0.000 0.776 203 P CB 0.434 32.228 31.700 0.156 0.000 0.876 204 A N 2.505 125.439 122.820 0.189 0.000 2.483 204 A HA 0.345 4.665 4.320 -0.001 0.000 0.238 204 A C -0.084 177.631 177.584 0.218 0.000 1.070 204 A CA 0.070 52.242 52.037 0.224 0.000 0.770 204 A CB -0.144 18.985 19.000 0.215 0.000 1.008 204 A HN 0.377 nan 8.150 nan 0.000 0.497 205 V N 2.308 122.351 119.914 0.214 0.000 2.715 205 V HA 0.384 4.503 4.120 -0.001 0.000 0.310 205 V C -0.311 175.866 176.094 0.138 0.000 1.054 205 V CA -0.742 61.656 62.300 0.163 0.000 0.928 205 V CB 1.555 33.431 31.823 0.087 0.000 1.007 205 V HN 0.816 nan 8.190 nan 0.000 0.437 206 L N 4.114 125.364 121.223 0.045 0.000 2.278 206 L HA 0.400 4.740 4.340 -0.001 0.000 0.287 206 L C 0.342 177.125 176.870 -0.144 0.000 1.072 206 L CA 0.630 55.344 54.840 -0.211 0.000 0.819 206 L CB 0.624 42.537 42.059 -0.243 0.000 1.176 206 L HN 0.740 nan 8.230 nan 0.000 0.435 207 Q N 1.828 121.526 119.800 -0.169 0.000 2.407 207 Q HA 0.176 4.516 4.340 -0.001 0.000 0.214 207 Q C 1.208 177.143 176.000 -0.107 0.000 1.043 207 Q CA 0.335 56.078 55.803 -0.100 0.000 0.983 207 Q CB 0.676 29.368 28.738 -0.077 0.000 1.211 207 Q HN 0.806 nan 8.270 nan 0.000 0.564 208 S N -0.960 114.697 115.700 -0.072 0.000 2.547 208 S HA -0.118 4.352 4.470 -0.001 0.000 0.235 208 S C 1.495 176.049 174.600 -0.077 0.000 0.980 208 S CA 0.937 59.097 58.200 -0.066 0.000 0.941 208 S CB -0.248 62.926 63.200 -0.044 0.000 0.763 208 S HN 0.611 nan 8.310 nan 0.000 0.532 209 S N 0.090 115.736 115.700 -0.089 0.000 2.558 209 S HA 0.441 4.911 4.470 -0.001 0.000 0.217 209 S C 1.680 176.192 174.600 -0.147 0.000 0.975 209 S CA 0.361 58.502 58.200 -0.097 0.000 0.912 209 S CB -0.608 62.546 63.200 -0.077 0.000 0.776 209 S HN 1.325 nan 8.310 nan 0.000 0.526 210 G N 0.894 109.584 108.800 -0.184 0.000 2.184 210 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.264 210 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.264 210 G C -0.066 174.633 174.900 -0.334 0.000 0.975 210 G CA 0.554 45.497 45.100 -0.261 0.000 0.642 210 G HN 0.564 nan 8.290 nan 0.000 0.536 211 L N -0.368 120.699 121.223 -0.260 0.000 2.343 211 L HA 0.668 5.007 4.340 -0.001 0.000 0.275 211 L C 0.588 177.264 176.870 -0.323 0.000 1.056 211 L CA -1.482 53.230 54.840 -0.214 0.000 0.804 211 L CB 0.813 42.813 42.059 -0.099 0.000 1.203 211 L HN 0.051 nan 8.230 nan 0.000 0.440 212 Y N 0.420 120.532 120.300 -0.314 0.000 2.316 212 Y HA 0.423 4.972 4.550 -0.000 0.000 0.324 212 Y C 0.595 176.232 175.900 -0.438 0.000 1.267 212 Y CA 0.125 57.941 58.100 -0.472 0.000 1.311 212 Y CB 1.697 39.663 38.460 -0.824 0.000 1.267 212 Y HN 0.475 nan 8.280 nan 0.000 0.516 213 S N 2.627 118.349 115.700 0.037 0.000 2.536 213 S HA 0.780 5.249 4.470 -0.001 0.000 0.271 213 S C -1.692 173.063 174.600 0.258 0.000 1.134 213 S CA -0.783 57.525 58.200 0.180 0.000 0.897 213 S CB 0.759 64.026 63.200 0.113 0.000 1.094 213 S HN 0.669 nan 8.310 nan 0.000 0.473 214 L N 1.308 122.710 121.223 0.298 0.000 2.465 214 L HA 0.890 5.229 4.340 -0.001 0.000 0.257 214 L C -1.334 175.671 176.870 0.224 0.000 0.988 214 L CA -0.430 54.565 54.840 0.258 0.000 0.827 214 L CB 2.008 44.238 42.059 0.285 0.000 1.397 214 L HN 0.564 nan 8.230 nan 0.000 0.410 215 S N 1.159 117.019 115.700 0.266 0.000 2.513 215 S HA 0.665 5.134 4.470 -0.001 0.000 0.299 215 S C -0.942 173.913 174.600 0.425 0.000 1.087 215 S CA -0.515 57.862 58.200 0.296 0.000 1.012 215 S CB 1.865 65.206 63.200 0.235 0.000 1.044 215 S HN 0.678 nan 8.310 nan 0.000 0.485 216 S N 1.952 117.880 115.700 0.380 0.000 2.519 216 S HA 0.756 5.226 4.470 -0.001 0.000 0.309 216 S C -0.738 174.167 174.600 0.508 0.000 1.100 216 S CA -0.599 57.864 58.200 0.439 0.000 1.059 216 S CB 0.534 63.990 63.200 0.426 0.000 1.008 216 S HN 0.725 nan 8.310 nan 0.000 0.478 217 V N 2.491 122.607 119.914 0.337 0.000 2.914 217 V HA 0.971 5.091 4.120 -0.001 0.000 0.314 217 V C -1.135 174.868 176.094 -0.152 0.000 1.084 217 V CA -0.675 61.702 62.300 0.128 0.000 0.963 217 V CB 1.720 33.685 31.823 0.236 0.000 1.025 217 V HN 0.586 nan 8.190 nan 0.000 0.432 218 V N 2.166 121.854 119.914 -0.377 0.000 2.686 218 V HA 0.645 4.765 4.120 -0.001 0.000 0.306 218 V C 0.175 176.070 176.094 -0.332 0.000 1.065 218 V CA -0.010 62.002 62.300 -0.479 0.000 0.894 218 V CB 2.192 33.501 31.823 -0.857 0.000 1.004 218 V HN 1.194 nan 8.190 nan 0.000 0.424 219 T N 1.673 116.092 114.554 -0.225 0.000 2.875 219 T HA 0.830 5.180 4.350 -0.001 0.000 0.284 219 T C -0.262 174.320 174.700 -0.197 0.000 0.995 219 T CA -0.618 61.382 62.100 -0.167 0.000 1.060 219 T CB 1.659 70.480 68.868 -0.078 0.000 0.967 219 T HN 1.020 nan 8.240 nan 0.000 0.476 220 V N -1.446 118.359 119.914 -0.182 0.000 3.160 220 V HA 0.787 4.907 4.120 -0.001 0.000 0.310 220 V C -3.203 172.847 176.094 -0.075 0.000 1.181 220 V CA -3.442 58.765 62.300 -0.155 0.000 1.047 220 V CB 1.461 33.122 31.823 -0.269 0.000 1.068 220 V HN 0.622 nan 8.190 nan 0.000 0.441 221 P HA 0.231 nan 4.420 nan 0.000 0.271 221 P C 0.884 178.186 177.300 0.003 0.000 1.220 221 P CA 0.281 63.378 63.100 -0.005 0.000 0.768 221 P CB 0.934 32.643 31.700 0.016 0.000 0.848 222 S N 1.398 117.097 115.700 -0.001 0.000 2.419 222 S HA -0.181 4.289 4.470 -0.001 0.000 0.233 222 S C 1.765 176.381 174.600 0.026 0.000 1.016 222 S CA 1.477 59.680 58.200 0.006 0.000 0.974 222 S CB -1.231 61.970 63.200 0.002 0.000 0.786 222 S HN 0.572 nan 8.310 nan 0.000 0.492 223 S N 2.251 117.967 115.700 0.026 0.000 2.423 223 S HA -0.046 4.424 4.470 -0.001 0.000 0.231 223 S C 1.765 176.392 174.600 0.046 0.000 1.014 223 S CA 0.887 59.105 58.200 0.030 0.000 0.965 223 S CB -0.806 62.407 63.200 0.022 0.000 0.785 223 S HN 0.565 nan 8.310 nan 0.000 0.495 224 S N 1.948 117.690 115.700 0.070 0.000 2.522 224 S HA 0.256 4.725 4.470 -0.001 0.000 0.227 224 S C 0.632 175.313 174.600 0.134 0.000 0.986 224 S CA -0.070 58.190 58.200 0.100 0.000 0.929 224 S CB -0.698 62.599 63.200 0.161 0.000 0.769 224 S HN 0.487 nan 8.310 nan 0.000 0.529 225 L N 1.823 123.124 121.223 0.132 0.000 2.499 225 L HA 0.382 4.721 4.340 -0.001 0.000 0.273 225 L C 1.657 178.579 176.870 0.085 0.000 1.195 225 L CA 0.390 55.313 54.840 0.139 0.000 0.882 225 L CB -0.338 41.775 42.059 0.091 0.000 1.133 225 L HN 0.403 nan 8.230 nan 0.000 0.483 226 G N 1.764 110.613 108.800 0.082 0.000 2.320 226 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.242 226 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.242 226 G C 0.843 175.754 174.900 0.019 0.000 1.033 226 G CA 0.649 45.776 45.100 0.045 0.000 0.620 226 G HN 0.622 nan 8.290 nan 0.000 0.517 227 T N -0.383 114.180 114.554 0.014 0.000 2.925 227 T HA 0.301 4.651 4.350 -0.001 0.000 0.245 227 T C 1.054 175.715 174.700 -0.065 0.000 1.025 227 T CA 1.489 63.581 62.100 -0.013 0.000 1.149 227 T CB 0.074 68.943 68.868 0.001 0.000 0.866 227 T HN 0.468 nan 8.240 nan 0.000 0.437 228 Q N 1.773 121.509 119.800 -0.106 0.000 2.235 228 Q HA 0.380 4.719 4.340 -0.001 0.000 0.250 228 Q C -1.011 174.681 176.000 -0.514 0.000 0.909 228 Q CA 0.112 55.717 55.803 -0.331 0.000 0.910 228 Q CB 0.954 29.427 28.738 -0.442 0.000 1.223 228 Q HN 0.125 nan 8.270 nan 0.000 0.432 229 T N 4.410 118.673 114.554 -0.484 0.000 2.767 229 T HA 0.435 4.784 4.350 -0.001 0.000 0.288 229 T C -1.177 173.246 174.700 -0.461 0.000 0.963 229 T CA -0.058 61.840 62.100 -0.337 0.000 1.019 229 T CB 0.108 68.895 68.868 -0.134 0.000 0.923 229 T HN 0.349 nan 8.240 nan 0.000 0.468 230 Y N 2.657 123.020 120.300 0.106 0.000 2.350 230 Y HA 0.640 5.189 4.550 -0.001 0.000 0.338 230 Y C 0.072 176.128 175.900 0.260 0.000 0.961 230 Y CA -1.204 57.007 58.100 0.186 0.000 1.100 230 Y CB 1.090 39.639 38.460 0.148 0.000 1.179 230 Y HN 0.460 nan 8.280 nan 0.000 0.454 231 I N 3.767 124.597 120.570 0.433 0.000 2.499 231 I HA 0.383 4.553 4.170 -0.001 0.000 0.288 231 I C -0.764 175.377 176.117 0.040 0.000 1.048 231 I CA -0.881 60.552 61.300 0.221 0.000 1.062 231 I CB 1.502 39.555 38.000 0.089 0.000 1.238 231 I HN 0.710 nan 8.210 nan 0.000 0.426 232 c N 3.019 121.416 118.600 -0.338 0.000 2.350 232 c HA 0.633 5.203 4.570 -0.001 0.000 0.348 232 c C -0.262 173.564 174.090 -0.440 0.000 1.260 232 c CA -0.753 55.035 56.329 -0.902 0.000 1.966 232 c CB -0.241 41.381 42.510 -1.480 0.000 2.380 232 c HN 0.825 nan 8.230 nan 0.000 0.535 233 N N 2.020 120.478 118.700 -0.404 0.000 2.444 233 N HA 0.588 5.328 4.740 -0.001 0.000 0.262 233 N C -1.181 174.183 175.510 -0.244 0.000 0.974 233 N CA -0.498 52.408 53.050 -0.241 0.000 0.933 233 N CB 1.796 40.185 38.487 -0.163 0.000 1.137 233 N HN 0.626 nan 8.380 nan 0.000 0.498 234 V N 2.159 121.953 119.914 -0.199 0.000 2.444 234 V HA 0.425 4.545 4.120 -0.001 0.000 0.294 234 V C -0.580 175.431 176.094 -0.138 0.000 1.022 234 V CA -0.723 61.463 62.300 -0.189 0.000 0.850 234 V CB 1.457 33.157 31.823 -0.204 0.000 0.992 234 V HN 0.662 nan 8.190 nan 0.000 0.426 235 N N 2.319 120.944 118.700 -0.126 0.000 2.354 235 N HA 0.349 5.088 4.740 -0.001 0.000 0.287 235 N C -1.042 174.433 175.510 -0.058 0.000 1.016 235 N CA -0.432 52.567 53.050 -0.085 0.000 0.871 235 N CB 1.242 39.680 38.487 -0.081 0.000 1.299 235 N HN 0.807 nan 8.380 nan 0.000 0.482 236 H N 3.911 122.890 119.070 -0.151 0.000 2.736 236 H HA 0.231 4.787 4.556 -0.000 0.000 0.271 236 H C 0.370 175.648 175.328 -0.083 0.000 1.184 236 H CA -0.320 55.640 56.048 -0.145 0.000 1.378 236 H CB 0.805 30.478 29.762 -0.148 0.000 1.428 236 H HN 0.510 nan 8.280 nan 0.000 0.500 237 K N 3.075 123.309 120.400 -0.276 0.000 2.002 237 K HA -0.061 4.258 4.320 -0.001 0.000 0.209 237 K C -1.011 175.399 176.600 -0.316 0.000 1.048 237 K CA 0.982 57.130 56.287 -0.232 0.000 0.930 237 K CB -0.805 31.595 32.500 -0.166 0.000 0.714 237 K HN 0.465 nan 8.250 nan 0.000 0.438 238 P HA -0.142 nan 4.420 nan 0.000 0.221 238 P C 0.827 177.994 177.300 -0.223 0.000 1.141 238 P CA 1.489 64.377 63.100 -0.353 0.000 0.794 238 P CB 0.038 31.488 31.700 -0.417 0.000 0.764 239 S N -4.096 111.468 115.700 -0.227 0.000 2.603 239 S HA 0.194 4.664 4.470 -0.001 0.000 0.232 239 S C 0.418 175.024 174.600 0.008 0.000 1.016 239 S CA -0.402 57.811 58.200 0.022 0.000 0.976 239 S CB -0.895 62.454 63.200 0.248 0.000 0.921 239 S HN -0.059 nan 8.310 nan 0.000 0.516 240 N N 1.292 119.959 118.700 -0.056 0.000 2.696 240 N HA -0.127 4.613 4.740 -0.001 0.000 0.256 240 N C -1.191 174.318 175.510 -0.001 0.000 1.031 240 N CA 1.127 54.156 53.050 -0.035 0.000 0.730 240 N CB -1.448 37.025 38.487 -0.025 0.000 0.894 240 N HN 0.457 nan 8.380 nan 0.000 0.544 241 T N 0.785 115.352 114.554 0.022 0.000 2.779 241 T HA 0.477 4.827 4.350 -0.001 0.000 0.280 241 T C 0.047 174.743 174.700 -0.006 0.000 0.987 241 T CA -0.424 61.695 62.100 0.032 0.000 0.966 241 T CB 1.376 70.294 68.868 0.084 0.000 0.933 241 T HN 0.198 nan 8.240 nan 0.000 0.442 242 K N 3.167 123.551 120.400 -0.026 0.000 2.613 242 K HA 0.669 4.989 4.320 -0.001 0.000 0.248 242 K C -1.637 174.929 176.600 -0.055 0.000 0.959 242 K CA -0.495 55.764 56.287 -0.047 0.000 0.855 242 K CB 1.210 33.685 32.500 -0.042 0.000 1.143 242 K HN 0.370 nan 8.250 nan 0.000 0.437 243 V N 3.252 123.119 119.914 -0.078 0.000 2.823 243 V HA 0.478 4.598 4.120 -0.001 0.000 0.312 243 V C -1.337 174.697 176.094 -0.100 0.000 1.072 243 V CA -0.772 61.478 62.300 -0.082 0.000 0.937 243 V CB 2.268 34.033 31.823 -0.096 0.000 1.013 243 V HN 0.796 nan 8.190 nan 0.000 0.430 244 D N 3.545 123.897 120.400 -0.080 0.000 2.471 244 D HA 0.483 5.122 4.640 -0.001 0.000 0.245 244 D C -0.650 175.617 176.300 -0.054 0.000 1.116 244 D CA -0.478 53.475 54.000 -0.078 0.000 0.853 244 D CB 1.862 42.630 40.800 -0.053 0.000 1.123 244 D HN 0.344 nan 8.370 nan 0.000 0.540 245 K N 1.593 121.954 120.400 -0.064 0.000 2.502 245 K HA 0.244 4.563 4.320 -0.001 0.000 0.254 245 K C -0.670 175.954 176.600 0.041 0.000 0.947 245 K CA -0.708 55.571 56.287 -0.013 0.000 0.834 245 K CB 1.190 33.674 32.500 -0.026 0.000 1.112 245 K HN 0.051 nan 8.250 nan 0.000 0.427 246 K N 4.016 124.459 120.400 0.071 0.000 2.349 246 K HA 0.184 4.504 4.320 -0.001 0.000 0.288 246 K C -0.806 175.890 176.600 0.160 0.000 1.058 246 K CA -0.501 55.861 56.287 0.125 0.000 0.953 246 K CB 0.632 33.189 32.500 0.096 0.000 0.997 246 K HN 0.438 nan 8.250 nan 0.000 0.477 247 V N 5.540 125.600 119.914 0.243 0.000 2.387 247 V HA 0.098 4.217 4.120 -0.001 0.000 0.260 247 V C 0.165 176.380 176.094 0.202 0.000 1.054 247 V CA -0.206 62.236 62.300 0.237 0.000 0.967 247 V CB 0.395 32.406 31.823 0.314 0.000 1.036 247 V HN 0.768 nan 8.190 nan 0.000 0.481 248 E N 5.770 126.058 120.200 0.147 0.000 2.248 248 E HA 0.415 4.764 4.350 -0.001 0.000 0.272 248 E C -2.198 174.463 176.600 0.103 0.000 1.008 248 E CA -1.736 54.738 56.400 0.124 0.000 0.856 248 E CB 1.065 30.821 29.700 0.092 0.000 1.120 248 E HN 0.468 nan 8.360 nan 0.000 0.397 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.142 63.100 0.070 0.000 0.800 249 P CB 0.000 31.740 31.700 0.066 0.000 0.726