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 1um6_1_H DATA FIRST_RESID 3 DATA SEQUENCE VQLQQSGPVL VKPGGSVKMS cKASEYTLTS YLFQWVKQKS GQGLEWIGYI DATA SEQUENCE YPYNGGTRYN EKFRGKATLT SDKSSNTAYL ELSSLTSEDS AVYYcARSSM DATA SEQUENCE SDPGANWGPG TLVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKVEP 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.111 176.094 0.028 0.000 1.182 3 V CA 0.000 62.309 62.300 0.015 0.000 1.235 3 V CB 0.000 31.837 31.823 0.024 0.000 1.184 4 Q N 3.709 123.521 119.800 0.021 0.000 2.759 4 Q HA 0.433 4.773 4.340 0.001 0.000 0.225 4 Q C -1.326 174.684 176.000 0.017 0.000 0.823 4 Q CA -0.656 55.165 55.803 0.031 0.000 0.828 4 Q CB 2.732 31.487 28.738 0.028 0.000 1.425 4 Q HN 0.468 nan 8.270 nan 0.000 0.449 5 L N 1.997 123.230 121.223 0.017 0.000 2.417 5 L HA 0.212 4.553 4.340 0.001 0.000 0.268 5 L C 0.220 177.088 176.870 -0.004 0.000 1.158 5 L CA 0.677 55.510 54.840 -0.012 0.000 0.819 5 L CB 0.868 42.903 42.059 -0.040 0.000 1.112 5 L HN 0.486 nan 8.230 nan 0.000 0.458 6 Q N 3.289 123.079 119.800 -0.017 0.000 2.256 6 Q HA 0.498 4.839 4.340 0.001 0.000 0.257 6 Q C -1.025 174.957 176.000 -0.031 0.000 0.936 6 Q CA -0.528 55.267 55.803 -0.015 0.000 0.903 6 Q CB 1.911 30.644 28.738 -0.008 0.000 1.263 6 Q HN 0.523 nan 8.270 nan 0.000 0.440 7 Q N 0.687 120.474 119.800 -0.020 0.000 2.413 7 Q HA 0.383 4.723 4.340 0.001 0.000 0.276 7 Q C -0.696 175.305 176.000 0.002 0.000 1.099 7 Q CA -0.695 55.099 55.803 -0.015 0.000 0.814 7 Q CB 2.374 31.099 28.738 -0.023 0.000 1.379 7 Q HN 0.792 nan 8.270 nan 0.000 0.436 8 S N 0.037 115.751 115.700 0.023 0.000 2.580 8 S HA 0.347 4.817 4.470 0.001 0.000 0.266 8 S C 0.596 175.201 174.600 0.008 0.000 1.354 8 S CA -0.387 57.827 58.200 0.022 0.000 1.008 8 S CB 0.519 63.745 63.200 0.044 0.000 0.898 8 S HN 0.708 nan 8.310 nan 0.000 0.555 9 G N 0.802 109.598 108.800 -0.006 0.000 2.651 9 G HA2 0.485 4.445 3.960 0.001 0.000 0.260 9 G HA3 0.485 4.445 3.960 0.001 0.000 0.260 9 G C -2.411 172.473 174.900 -0.027 0.000 1.216 9 G CA -1.504 43.581 45.100 -0.024 0.000 0.913 9 G HN 0.684 nan 8.290 nan 0.000 0.535 10 P HA 0.273 nan 4.420 nan 0.000 0.272 10 P C -0.710 176.557 177.300 -0.055 0.000 1.223 10 P CA -0.040 63.032 63.100 -0.047 0.000 0.784 10 P CB 1.690 33.346 31.700 -0.073 0.000 0.923 11 V N 3.390 123.283 119.914 -0.035 0.000 2.971 11 V HA 0.488 4.608 4.120 0.001 0.000 0.309 11 V C -1.433 174.651 176.094 -0.017 0.000 1.130 11 V CA -1.091 61.190 62.300 -0.032 0.000 0.964 11 V CB 2.309 34.121 31.823 -0.019 0.000 1.029 11 V HN 0.430 nan 8.190 nan 0.000 0.427 12 L N 6.414 127.633 121.223 -0.007 0.000 2.307 12 L HA 0.881 5.221 4.340 0.001 0.000 0.284 12 L C -1.024 175.872 176.870 0.043 0.000 1.023 12 L CA 0.134 54.991 54.840 0.028 0.000 0.810 12 L CB 1.623 43.719 42.059 0.062 0.000 1.231 12 L HN 0.539 nan 8.230 nan 0.000 0.423 13 V N 4.386 124.333 119.914 0.056 0.000 2.841 13 V HA 0.469 4.589 4.120 0.001 0.000 0.310 13 V C -0.315 175.816 176.094 0.061 0.000 1.090 13 V CA -1.077 61.249 62.300 0.045 0.000 0.930 13 V CB 2.146 33.982 31.823 0.022 0.000 1.014 13 V HN 0.698 nan 8.190 nan 0.000 0.425 14 K N 3.326 123.756 120.400 0.050 0.000 2.202 14 K HA 0.385 4.705 4.320 0.001 0.000 0.264 14 K C -2.542 174.082 176.600 0.041 0.000 1.010 14 K CA -1.383 54.935 56.287 0.052 0.000 0.940 14 K CB 0.456 32.980 32.500 0.039 0.000 0.983 14 K HN 0.373 nan 8.250 nan 0.000 0.475 15 P HA -0.052 nan 4.420 nan 0.000 0.267 15 P C 0.568 177.881 177.300 0.021 0.000 1.200 15 P CA 0.680 63.801 63.100 0.034 0.000 0.772 15 P CB 0.554 32.275 31.700 0.035 0.000 0.855 16 G N 0.857 109.666 108.800 0.015 0.000 2.225 16 G HA2 -0.186 3.774 3.960 0.001 0.000 0.254 16 G HA3 -0.186 3.774 3.960 0.001 0.000 0.254 16 G C 0.683 175.582 174.900 -0.002 0.000 0.988 16 G CA 0.080 45.183 45.100 0.005 0.000 0.625 16 G HN 0.888 nan 8.290 nan 0.000 0.527 17 G N -0.302 108.499 108.800 0.001 0.000 2.531 17 G HA2 0.778 4.738 3.960 0.001 0.000 0.253 17 G HA3 0.778 4.738 3.960 0.001 0.000 0.253 17 G C 0.316 175.204 174.900 -0.020 0.000 1.439 17 G CA 0.961 46.056 45.100 -0.009 0.000 1.056 17 G HN 1.767 nan 8.290 nan 0.000 0.555 18 S N -3.019 112.662 115.700 -0.031 0.000 2.651 18 S HA 0.726 5.197 4.470 0.001 0.000 0.279 18 S C -1.386 173.178 174.600 -0.060 0.000 1.148 18 S CA -0.713 57.456 58.200 -0.052 0.000 0.837 18 S CB 1.884 65.045 63.200 -0.064 0.000 1.138 18 S HN 1.443 nan 8.310 nan 0.000 0.478 19 V N 0.398 120.259 119.914 -0.088 0.000 2.932 19 V HA 0.771 4.892 4.120 0.001 0.000 0.307 19 V C -1.784 174.230 176.094 -0.132 0.000 1.147 19 V CA -0.583 61.660 62.300 -0.096 0.000 0.951 19 V CB 2.030 33.796 31.823 -0.095 0.000 1.031 19 V HN 1.160 nan 8.190 nan 0.000 0.426 20 K N 7.297 127.632 120.400 -0.107 0.000 2.463 20 K HA 0.731 5.051 4.320 0.001 0.000 0.255 20 K C -0.828 175.745 176.600 -0.044 0.000 0.942 20 K CA -0.726 55.496 56.287 -0.108 0.000 0.814 20 K CB 1.690 34.123 32.500 -0.113 0.000 1.122 20 K HN 0.871 nan 8.250 nan 0.000 0.425 21 M N 0.993 120.567 119.600 -0.044 0.000 2.664 21 M HA 0.540 5.021 4.480 0.001 0.000 0.314 21 M C -0.575 175.824 176.300 0.164 0.000 1.200 21 M CA -0.751 54.580 55.300 0.052 0.000 0.916 21 M CB 1.905 34.528 32.600 0.039 0.000 1.717 21 M HN 0.524 nan 8.290 nan 0.000 0.470 22 S N 0.504 116.307 115.700 0.171 0.000 2.638 22 S HA 0.837 5.307 4.470 0.001 0.000 0.302 22 S C -1.067 173.567 174.600 0.057 0.000 1.096 22 S CA -0.757 57.468 58.200 0.040 0.000 0.953 22 S CB 1.990 65.148 63.200 -0.070 0.000 1.107 22 S HN 1.069 nan 8.310 nan 0.000 0.503 23 c N 2.057 120.592 118.600 -0.107 0.000 2.752 23 c HA 0.836 5.406 4.570 0.001 0.000 0.360 23 c C -1.500 172.446 174.090 -0.240 0.000 1.081 23 c CA -0.394 55.840 56.329 -0.159 0.000 1.272 23 c CB 0.265 42.606 42.510 -0.281 0.000 1.754 23 c HN 1.251 nan 8.230 nan 0.000 0.483 24 K N 4.735 125.059 120.400 -0.126 0.000 2.532 24 K HA 0.847 5.167 4.320 0.001 0.000 0.265 24 K C -0.626 175.966 176.600 -0.013 0.000 0.948 24 K CA -0.466 55.779 56.287 -0.070 0.000 0.842 24 K CB 1.684 34.143 32.500 -0.068 0.000 1.392 24 K HN 0.906 nan 8.250 nan 0.000 0.436 25 A N 0.775 123.602 122.820 0.011 0.000 2.386 25 A HA 0.175 4.495 4.320 0.001 0.000 0.248 25 A C 0.765 178.356 177.584 0.011 0.000 1.082 25 A CA -0.110 51.918 52.037 -0.015 0.000 0.789 25 A CB 0.829 19.802 19.000 -0.045 0.000 1.025 25 A HN 0.785 nan 8.150 nan 0.000 0.490 26 S N 0.027 115.733 115.700 0.010 0.000 2.603 26 S HA 0.099 4.570 4.470 0.001 0.000 0.220 26 S C 0.424 175.058 174.600 0.056 0.000 0.967 26 S CA 0.454 58.671 58.200 0.028 0.000 0.920 26 S CB -0.453 62.760 63.200 0.022 0.000 0.773 26 S HN 0.720 nan 8.310 nan 0.000 0.529 27 E N -0.532 119.706 120.200 0.063 0.000 2.393 27 E HA 0.220 4.571 4.350 0.001 0.000 0.273 27 E C -0.113 176.574 176.600 0.145 0.000 0.918 27 E CA -0.723 55.754 56.400 0.128 0.000 0.773 27 E CB 0.718 30.480 29.700 0.102 0.000 1.275 27 E HN 0.300 nan 8.360 nan 0.000 0.451 28 Y N 1.088 121.423 120.300 0.058 0.000 2.241 28 Y HA -0.241 4.310 4.550 0.001 0.000 0.286 28 Y C 1.258 177.228 175.900 0.117 0.000 1.166 28 Y CA 1.656 59.803 58.100 0.078 0.000 1.203 28 Y CB -1.320 37.175 38.460 0.058 0.000 0.977 28 Y HN 0.695 nan 8.280 nan 0.000 0.529 29 T N -0.061 114.026 114.554 -0.778 0.000 13.019 29 T HA -0.425 3.925 4.350 0.001 0.000 0.419 29 T C 0.435 174.834 174.700 -0.502 0.000 1.441 29 T CA 2.217 63.982 62.100 -0.560 0.000 2.367 29 T CB -1.562 67.279 68.868 -0.045 0.000 2.820 29 T HN 0.647 nan 8.240 nan 0.000 0.680 30 L N -0.396 120.756 121.223 -0.118 0.000 7.443 30 L HA -0.040 4.301 4.340 0.001 0.000 0.187 30 L C 0.564 177.296 176.870 -0.229 0.000 1.106 30 L CA 2.142 56.916 54.840 -0.110 0.000 1.236 30 L CB -1.752 40.278 42.059 -0.048 0.000 2.715 30 L HN 1.482 nan 8.230 nan 0.000 1.130 31 T N -1.289 113.134 114.554 -0.218 0.000 0.541 31 T HA -0.141 4.209 4.350 0.001 0.000 0.774 31 T C -0.230 174.203 174.700 -0.445 0.000 0.992 31 T CA 0.310 62.267 62.100 -0.238 0.000 4.077 31 T CB -0.567 68.208 68.868 -0.156 0.000 2.303 31 T HN 0.962 nan 8.240 nan 0.000 0.398 32 S N 2.436 117.951 115.700 -0.308 0.000 2.455 32 S HA 0.512 4.982 4.470 0.001 0.000 0.278 32 S C -0.255 174.249 174.600 -0.160 0.000 1.216 32 S CA -0.534 57.501 58.200 -0.275 0.000 1.055 32 S CB -0.362 62.714 63.200 -0.206 0.000 0.939 32 S HN 0.620 nan 8.310 nan 0.000 0.494 33 Y N 0.840 121.151 120.300 0.018 0.000 2.609 33 Y HA 0.785 5.335 4.550 0.001 0.000 0.342 33 Y C -0.941 174.901 175.900 -0.096 0.000 1.058 33 Y CA -2.081 55.944 58.100 -0.126 0.000 1.055 33 Y CB 0.687 38.971 38.460 -0.292 0.000 1.292 33 Y HN 0.464 nan 8.280 nan 0.000 0.476 34 L N 1.833 123.043 121.223 -0.020 0.000 2.346 34 L HA 0.694 5.034 4.340 0.001 0.000 0.274 34 L C -1.864 174.865 176.870 -0.235 0.000 1.007 34 L CA -0.804 54.003 54.840 -0.054 0.000 0.818 34 L CB 1.476 43.355 42.059 -0.299 0.000 1.284 34 L HN 0.666 nan 8.230 nan 0.000 0.424 35 F N 3.046 123.064 119.950 0.114 0.000 2.388 35 F HA 0.439 4.967 4.527 0.001 0.000 0.358 35 F C 0.050 175.934 175.800 0.140 0.000 1.122 35 F CA -0.560 57.459 58.000 0.032 0.000 1.056 35 F CB 1.491 40.566 39.000 0.126 0.000 1.155 35 F HN 0.360 nan 8.300 nan 0.000 0.461 36 Q N 2.972 122.838 119.800 0.109 0.000 2.256 36 Q HA 0.288 4.628 4.340 0.001 0.000 0.257 36 Q C -1.318 174.700 176.000 0.029 0.000 0.936 36 Q CA -0.484 55.454 55.803 0.226 0.000 0.903 36 Q CB 2.255 31.078 28.738 0.141 0.000 1.263 36 Q HN 0.635 nan 8.270 nan 0.000 0.440 37 W N 1.070 122.409 121.300 0.066 0.000 2.666 37 W HA 0.615 5.276 4.660 0.002 0.000 0.334 37 W C -0.598 175.958 176.519 0.061 0.000 1.051 37 W CA -0.510 56.854 57.345 0.032 0.000 1.224 37 W CB 1.467 30.899 29.460 -0.046 0.000 1.405 37 W HN 0.183 nan 8.180 nan 0.000 0.513 38 V N 2.474 122.630 119.914 0.404 0.000 2.841 38 V HA 0.459 4.580 4.120 0.001 0.000 0.310 38 V C -0.590 175.739 176.094 0.392 0.000 1.090 38 V CA -1.579 60.959 62.300 0.397 0.000 0.930 38 V CB 1.912 34.013 31.823 0.464 0.000 1.014 38 V HN 0.434 nan 8.190 nan 0.000 0.425 39 K N 2.982 123.557 120.400 0.292 0.000 2.207 39 K HA 0.697 5.017 4.320 0.001 0.000 0.255 39 K C -1.057 175.602 176.600 0.099 0.000 0.941 39 K CA -0.602 55.745 56.287 0.099 0.000 0.825 39 K CB 1.934 34.548 32.500 0.189 0.000 1.119 39 K HN 0.768 nan 8.250 nan 0.000 0.430 40 Q N 3.698 123.493 119.800 -0.009 0.000 2.295 40 Q HA 0.209 4.550 4.340 0.001 0.000 0.259 40 Q C -1.217 174.778 176.000 -0.007 0.000 0.966 40 Q CA -0.878 54.954 55.803 0.049 0.000 0.763 40 Q CB 1.302 30.128 28.738 0.146 0.000 1.283 40 Q HN 0.445 nan 8.270 nan 0.000 0.445 41 K N 1.269 121.672 120.400 0.006 0.000 2.258 41 K HA 0.147 4.468 4.320 0.001 0.000 0.264 41 K C 0.022 176.637 176.600 0.024 0.000 1.007 41 K CA -0.131 56.160 56.287 0.008 0.000 0.941 41 K CB 1.368 33.880 32.500 0.020 0.000 0.966 41 K HN 0.596 nan 8.250 nan 0.000 0.480 42 S N 0.410 116.127 115.700 0.028 0.000 2.575 42 S HA 0.170 4.640 4.470 0.001 0.000 0.295 42 S C 1.218 175.839 174.600 0.036 0.000 1.267 42 S CA 1.202 59.422 58.200 0.034 0.000 1.074 42 S CB -0.511 62.712 63.200 0.040 0.000 0.829 42 S HN 0.773 nan 8.310 nan 0.000 0.497 43 G N 3.753 112.573 108.800 0.034 0.000 2.212 43 G HA2 -0.203 3.757 3.960 0.001 0.000 0.266 43 G HA3 -0.203 3.757 3.960 0.001 0.000 0.266 43 G C 0.191 175.107 174.900 0.026 0.000 0.978 43 G CA 0.576 45.694 45.100 0.030 0.000 0.632 43 G HN 0.688 nan 8.290 nan 0.000 0.537 44 Q N 0.114 119.931 119.800 0.028 0.000 2.364 44 Q HA 0.667 5.008 4.340 0.001 0.000 0.204 44 Q C 1.053 177.068 176.000 0.026 0.000 1.002 44 Q CA 0.057 55.876 55.803 0.026 0.000 1.012 44 Q CB 0.185 28.941 28.738 0.029 0.000 1.188 44 Q HN 0.472 nan 8.270 nan 0.000 0.522 45 G N -0.387 108.431 108.800 0.029 0.000 2.525 45 G HA2 0.541 4.502 3.960 0.001 0.000 0.287 45 G HA3 0.541 4.502 3.960 0.001 0.000 0.287 45 G C -0.575 174.355 174.900 0.050 0.000 1.350 45 G CA -0.614 44.503 45.100 0.029 0.000 1.039 45 G HN 0.299 nan 8.290 nan 0.000 0.513 46 L N -0.269 120.987 121.223 0.055 0.000 2.357 46 L HA 0.526 4.866 4.340 0.001 0.000 0.273 46 L C 0.155 177.120 176.870 0.158 0.000 1.080 46 L CA -0.412 54.488 54.840 0.099 0.000 0.803 46 L CB 1.583 43.684 42.059 0.069 0.000 1.174 46 L HN 0.608 nan 8.230 nan 0.000 0.443 47 E N 1.735 122.071 120.200 0.226 0.000 2.275 47 E HA 0.160 4.510 4.350 0.001 0.000 0.270 47 E C -1.735 175.112 176.600 0.411 0.000 0.882 47 E CA -0.799 55.781 56.400 0.299 0.000 0.758 47 E CB 1.612 31.478 29.700 0.276 0.000 1.195 47 E HN 0.478 nan 8.360 nan 0.000 0.419 48 W N 6.554 128.003 121.300 0.247 0.000 2.266 48 W HA 0.269 4.930 4.660 0.000 0.000 0.317 48 W C -0.144 176.540 176.519 0.275 0.000 1.310 48 W CA -0.140 57.348 57.345 0.238 0.000 1.207 48 W CB 0.540 30.112 29.460 0.187 0.000 1.199 48 W HN 0.674 nan 8.180 nan 0.000 0.544 49 I N 4.356 124.641 120.570 -0.475 0.000 2.729 49 I HA 0.370 4.540 4.170 0.001 0.000 0.256 49 I C 1.407 176.796 176.117 -1.214 0.000 1.115 49 I CA 0.872 61.701 61.300 -0.786 0.000 1.446 49 I CB -0.393 37.221 38.000 -0.644 0.000 1.176 49 I HN 0.593 nan 8.210 nan 0.000 0.446 50 G N -0.354 107.496 108.800 -1.583 0.000 2.327 50 G HA2 0.288 4.249 3.960 0.001 0.000 0.291 50 G HA3 0.288 4.249 3.960 0.001 0.000 0.291 50 G C -2.045 172.653 174.900 -0.338 0.000 1.290 50 G CA -0.429 43.797 45.100 -1.457 0.000 0.857 50 G HN 0.091 nan 8.290 nan 0.000 0.520 51 Y N -1.106 119.149 120.300 -0.075 0.000 2.605 51 Y HA 0.888 5.439 4.550 0.001 0.000 0.343 51 Y C -1.099 174.840 175.900 0.065 0.000 1.036 51 Y CA -2.278 55.924 58.100 0.170 0.000 1.065 51 Y CB 1.961 40.589 38.460 0.280 0.000 1.288 51 Y HN 0.814 nan 8.280 nan 0.000 0.481 52 I N 3.158 124.068 120.570 0.566 0.000 2.534 52 I HA 0.335 4.505 4.170 0.001 0.000 0.288 52 I C -2.142 174.349 176.117 0.624 0.000 1.077 52 I CA -1.109 60.466 61.300 0.457 0.000 1.051 52 I CB 1.592 39.763 38.000 0.285 0.000 1.234 52 I HN 0.977 nan 8.210 nan 0.000 0.425 53 Y N 9.393 129.936 120.300 0.405 0.000 2.717 53 Y HA 0.339 4.889 4.550 0.000 0.000 0.329 53 Y C -1.665 174.399 175.900 0.275 0.000 1.017 53 Y CA -2.244 56.036 58.100 0.300 0.000 1.275 53 Y CB 1.237 39.829 38.460 0.220 0.000 1.109 53 Y HN 0.466 nan 8.280 nan 0.000 0.511 54 P HA -0.315 nan 4.420 nan 0.000 0.218 54 P C 1.173 178.486 177.300 0.022 0.000 1.154 54 P CA 1.623 64.871 63.100 0.246 0.000 0.872 54 P CB -0.071 31.855 31.700 0.377 0.000 0.790 55 Y N 1.940 122.042 120.300 -0.330 0.000 2.069 55 Y HA -0.265 4.286 4.550 0.001 0.000 0.278 55 Y C 1.453 177.146 175.900 -0.345 0.000 1.175 55 Y CA 2.380 60.202 58.100 -0.462 0.000 1.134 55 Y CB -0.827 37.122 38.460 -0.851 0.000 0.965 55 Y HN 0.087 nan 8.280 nan 0.000 0.498 56 N N -1.673 116.737 118.700 -0.484 0.000 2.177 56 N HA 0.208 4.948 4.740 0.001 0.000 0.218 56 N C 1.163 176.609 175.510 -0.107 0.000 1.182 56 N CA 0.593 53.438 53.050 -0.341 0.000 0.882 56 N CB 0.305 38.650 38.487 -0.238 0.000 1.052 56 N HN 0.417 nan 8.380 nan 0.000 0.519 57 G N -0.830 107.956 108.800 -0.023 0.000 2.168 57 G HA2 -0.210 3.750 3.960 0.001 0.000 0.263 57 G HA3 -0.210 3.750 3.960 0.001 0.000 0.263 57 G C 0.459 175.437 174.900 0.130 0.000 0.977 57 G CA 0.093 45.231 45.100 0.064 0.000 0.659 57 G HN 0.779 nan 8.290 nan 0.000 0.533 58 G N -0.048 108.876 108.800 0.207 0.000 2.491 58 G HA2 0.615 4.576 3.960 0.001 0.000 0.238 58 G HA3 0.615 4.576 3.960 0.001 0.000 0.238 58 G C 0.362 175.443 174.900 0.302 0.000 1.277 58 G CA 1.254 46.524 45.100 0.284 0.000 0.851 58 G HN 1.567 nan 8.290 nan 0.000 0.573 59 T N -1.223 113.368 114.554 0.062 0.000 2.883 59 T HA 0.760 5.110 4.350 0.001 0.000 0.301 59 T C -0.634 173.643 174.700 -0.705 0.000 1.158 59 T CA -1.067 60.821 62.100 -0.354 0.000 1.007 59 T CB 2.507 71.177 68.868 -0.331 0.000 1.186 59 T HN 0.769 nan 8.240 nan 0.000 0.499 60 R N 0.815 120.545 120.500 -1.284 0.000 2.566 60 R HA 0.582 4.923 4.340 0.001 0.000 0.271 60 R C -2.057 173.686 176.300 -0.929 0.000 1.071 60 R CA -0.759 54.819 56.100 -0.870 0.000 0.915 60 R CB 1.571 31.470 30.300 -0.669 0.000 1.228 60 R HN 0.792 nan 8.270 nan 0.000 0.449 61 Y N 1.256 121.435 120.300 -0.203 0.000 2.499 61 Y HA 0.351 4.902 4.550 0.001 0.000 0.347 61 Y C 0.241 176.100 175.900 -0.069 0.000 0.987 61 Y CA -1.104 56.827 58.100 -0.282 0.000 1.044 61 Y CB 1.526 39.864 38.460 -0.204 0.000 1.245 61 Y HN 0.501 nan 8.280 nan 0.000 0.461 62 N N 2.318 121.045 118.700 0.045 0.000 2.483 62 N HA -0.052 4.688 4.740 0.001 0.000 0.264 62 N C 0.810 176.518 175.510 0.331 0.000 1.197 62 N CA 0.364 53.612 53.050 0.330 0.000 0.927 62 N CB 0.822 39.573 38.487 0.439 0.000 1.065 62 N HN 0.722 nan 8.380 nan 0.000 0.461 63 E N 3.396 123.750 120.200 0.255 0.000 2.209 63 E HA -0.206 4.145 4.350 0.001 0.000 0.196 63 E C 0.984 177.658 176.600 0.124 0.000 0.993 63 E CA 1.241 57.743 56.400 0.170 0.000 0.819 63 E CB 0.047 29.825 29.700 0.129 0.000 0.745 63 E HN 0.556 nan 8.360 nan 0.000 0.477 64 K N 0.018 120.481 120.400 0.106 0.000 2.281 64 K HA -0.106 4.215 4.320 0.001 0.000 0.203 64 K C 1.475 177.939 176.600 -0.228 0.000 1.046 64 K CA 0.714 56.955 56.287 -0.077 0.000 0.938 64 K CB -0.337 32.062 32.500 -0.168 0.000 0.737 64 K HN 0.108 nan 8.250 nan 0.000 0.458 65 F N 0.481 120.443 119.950 0.019 0.000 2.804 65 F HA 0.113 4.641 4.527 0.000 0.000 0.303 65 F C 0.130 175.903 175.800 -0.046 0.000 1.154 65 F CA -0.154 57.838 58.000 -0.013 0.000 1.401 65 F CB -0.157 38.821 39.000 -0.035 0.000 1.106 65 F HN -0.172 nan 8.300 nan 0.000 0.568 66 R N 0.381 120.917 120.500 0.059 0.000 3.387 66 R HA -0.238 4.103 4.340 0.001 0.000 0.254 66 R C 1.361 177.654 176.300 -0.012 0.000 1.006 66 R CA 0.700 56.810 56.100 0.017 0.000 0.677 66 R CB -2.183 28.113 30.300 -0.005 0.000 1.063 66 R HN 0.545 nan 8.270 nan 0.000 0.453 67 G N -0.961 107.813 108.800 -0.043 0.000 2.155 67 G HA2 -0.415 3.546 3.960 0.001 0.000 0.257 67 G HA3 -0.415 3.546 3.960 0.001 0.000 0.257 67 G C 0.806 175.599 174.900 -0.178 0.000 0.983 67 G CA 0.777 45.782 45.100 -0.159 0.000 0.676 67 G HN 0.501 nan 8.290 nan 0.000 0.528 68 K N -0.032 120.315 120.400 -0.088 0.000 2.432 68 K HA 0.418 4.738 4.320 0.001 0.000 0.196 68 K C 1.374 177.889 176.600 -0.142 0.000 1.038 68 K CA 0.773 57.017 56.287 -0.073 0.000 0.986 68 K CB 0.240 32.753 32.500 0.021 0.000 0.782 68 K HN 0.601 nan 8.250 nan 0.000 0.485 69 A N 1.152 123.821 122.820 -0.253 0.000 2.317 69 A HA 0.429 4.749 4.320 0.001 0.000 0.327 69 A C -0.566 176.688 177.584 -0.550 0.000 1.178 69 A CA -0.390 51.431 52.037 -0.360 0.000 0.817 69 A CB 1.068 19.830 19.000 -0.396 0.000 1.189 69 A HN -0.014 nan 8.150 nan 0.000 0.489 70 T N 3.062 117.414 114.554 -0.337 0.000 2.841 70 T HA 0.535 4.886 4.350 0.001 0.000 0.285 70 T C -0.596 174.045 174.700 -0.098 0.000 0.991 70 T CA -0.153 61.819 62.100 -0.213 0.000 0.966 70 T CB 0.667 69.430 68.868 -0.175 0.000 0.962 70 T HN 0.475 nan 8.240 nan 0.000 0.438 71 L N 3.778 125.053 121.223 0.088 0.000 2.307 71 L HA 0.760 5.100 4.340 0.001 0.000 0.284 71 L C 0.574 177.445 176.870 0.002 0.000 1.023 71 L CA -0.610 54.187 54.840 -0.073 0.000 0.810 71 L CB 1.786 43.765 42.059 -0.133 0.000 1.231 71 L HN 0.808 nan 8.230 nan 0.000 0.423 72 T N -0.881 113.677 114.554 0.006 0.000 2.812 72 T HA 0.798 5.148 4.350 0.001 0.000 0.294 72 T C -0.573 174.211 174.700 0.139 0.000 1.159 72 T CA -0.718 61.428 62.100 0.076 0.000 1.008 72 T CB 2.050 70.949 68.868 0.050 0.000 1.289 72 T HN 0.604 nan 8.240 nan 0.000 0.514 73 S N -0.268 115.526 115.700 0.156 0.000 2.570 73 S HA 0.647 5.117 4.470 0.001 0.000 0.270 73 S C -2.136 172.566 174.600 0.169 0.000 1.149 73 S CA -0.858 57.429 58.200 0.145 0.000 0.837 73 S CB 1.918 65.188 63.200 0.115 0.000 1.124 73 S HN 1.007 nan 8.310 nan 0.000 0.465 74 D N 0.595 121.094 120.400 0.166 0.000 2.471 74 D HA 0.373 5.014 4.640 0.001 0.000 0.245 74 D C 1.150 177.527 176.300 0.130 0.000 1.116 74 D CA -0.748 53.345 54.000 0.155 0.000 0.853 74 D CB 1.463 42.388 40.800 0.208 0.000 1.123 74 D HN 0.661 nan 8.370 nan 0.000 0.540 75 K N 1.410 121.879 120.400 0.116 0.000 2.032 75 K HA -0.159 4.162 4.320 0.001 0.000 0.209 75 K C 1.438 178.105 176.600 0.112 0.000 1.048 75 K CA 1.219 57.577 56.287 0.117 0.000 0.927 75 K CB -0.301 32.244 32.500 0.075 0.000 0.712 75 K HN 0.206 nan 8.250 nan 0.000 0.441 76 S N 1.310 117.065 115.700 0.091 0.000 2.374 76 S HA -0.154 4.317 4.470 0.001 0.000 0.227 76 S C 2.099 176.757 174.600 0.097 0.000 1.037 76 S CA 1.859 60.109 58.200 0.084 0.000 1.024 76 S CB -0.352 62.888 63.200 0.067 0.000 0.861 76 S HN 0.665 nan 8.310 nan 0.000 0.456 77 S N 0.458 116.219 115.700 0.102 0.000 2.556 77 S HA 0.188 4.659 4.470 0.001 0.000 0.216 77 S C 0.243 174.905 174.600 0.105 0.000 0.970 77 S CA 0.004 58.262 58.200 0.095 0.000 0.912 77 S CB -0.409 62.842 63.200 0.085 0.000 0.790 77 S HN 0.431 nan 8.310 nan 0.000 0.504 78 N N 0.946 119.736 118.700 0.151 0.000 2.721 78 N HA -0.130 4.611 4.740 0.001 0.000 0.249 78 N C -0.959 174.610 175.510 0.098 0.000 1.072 78 N CA 1.348 54.544 53.050 0.244 0.000 0.710 78 N CB -2.071 36.597 38.487 0.302 0.000 0.993 78 N HN 0.487 nan 8.380 nan 0.000 0.547 79 T N -0.476 114.043 114.554 -0.059 0.000 2.829 79 T HA 0.799 5.149 4.350 0.001 0.000 0.280 79 T C 0.197 174.552 174.700 -0.576 0.000 0.999 79 T CA -0.215 61.676 62.100 -0.348 0.000 0.983 79 T CB 1.943 70.591 68.868 -0.366 0.000 0.968 79 T HN 0.337 nan 8.240 nan 0.000 0.446 80 A N 2.580 124.906 122.820 -0.824 0.000 2.340 80 A HA 0.846 5.166 4.320 0.001 0.000 0.331 80 A C -1.615 175.670 177.584 -0.497 0.000 1.140 80 A CA -0.655 51.007 52.037 -0.624 0.000 0.801 80 A CB 0.734 19.237 19.000 -0.830 0.000 1.234 80 A HN 0.804 nan 8.150 nan 0.000 0.469 81 Y N 0.123 120.361 120.300 -0.104 0.000 2.499 81 Y HA 0.607 5.158 4.550 0.001 0.000 0.347 81 Y C -0.476 175.112 175.900 -0.521 0.000 0.987 81 Y CA -0.827 57.150 58.100 -0.205 0.000 1.044 81 Y CB 2.269 40.636 38.460 -0.155 0.000 1.245 81 Y HN 0.607 nan 8.280 nan 0.000 0.461 82 L N 2.834 123.722 121.223 -0.557 0.000 2.343 82 L HA 0.555 4.896 4.340 0.001 0.000 0.278 82 L C -0.962 175.650 176.870 -0.431 0.000 0.996 82 L CA -0.522 53.847 54.840 -0.785 0.000 0.831 82 L CB 1.612 42.839 42.059 -1.386 0.000 1.232 82 L HN 0.736 nan 8.230 nan 0.000 0.413 83 E N 4.932 124.933 120.200 -0.331 0.000 2.176 83 E HA 0.568 4.918 4.350 0.001 0.000 0.267 83 E C -1.653 174.800 176.600 -0.245 0.000 0.893 83 E CA -0.631 55.621 56.400 -0.246 0.000 0.761 83 E CB 1.247 30.834 29.700 -0.188 0.000 1.133 83 E HN 0.710 nan 8.360 nan 0.000 0.409 84 L N 3.308 124.400 121.223 -0.219 0.000 2.329 84 L HA 0.465 4.805 4.340 0.001 0.000 0.279 84 L C 0.006 176.810 176.870 -0.110 0.000 1.014 84 L CA -0.712 54.029 54.840 -0.165 0.000 0.814 84 L CB 1.790 43.748 42.059 -0.168 0.000 1.257 84 L HN 0.557 nan 8.230 nan 0.000 0.424 85 S N 0.386 116.036 115.700 -0.083 0.000 2.704 85 S HA 0.426 4.896 4.470 0.001 0.000 0.305 85 S C 0.304 174.883 174.600 -0.034 0.000 1.107 85 S CA -0.567 57.595 58.200 -0.063 0.000 0.993 85 S CB 1.667 64.824 63.200 -0.072 0.000 1.110 85 S HN 0.668 nan 8.310 nan 0.000 0.534 86 S N 0.435 116.117 115.700 -0.028 0.000 3.336 86 S HA -0.142 4.329 4.470 0.001 0.000 0.362 86 S C 0.099 174.699 174.600 -0.000 0.000 0.941 86 S CA -0.049 58.142 58.200 -0.014 0.000 1.297 86 S CB -1.995 61.196 63.200 -0.016 0.000 0.915 86 S HN 0.611 nan 8.310 nan 0.000 0.527 87 L N 2.491 123.716 121.223 0.004 0.000 2.514 87 L HA 0.206 4.547 4.340 0.001 0.000 0.280 87 L C 1.077 177.966 176.870 0.032 0.000 1.223 87 L CA 0.271 55.125 54.840 0.022 0.000 0.864 87 L CB 0.420 42.493 42.059 0.023 0.000 1.118 87 L HN 0.416 nan 8.230 nan 0.000 0.494 88 T N -0.956 113.625 114.554 0.045 0.000 2.864 88 T HA 0.160 4.510 4.350 0.001 0.000 0.289 88 T C 0.946 175.683 174.700 0.062 0.000 1.082 88 T CA -0.158 61.968 62.100 0.045 0.000 1.009 88 T CB 1.747 70.635 68.868 0.034 0.000 1.234 88 T HN 0.673 nan 8.240 nan 0.000 0.526 89 S N 0.105 115.841 115.700 0.060 0.000 2.442 89 S HA -0.166 4.304 4.470 0.001 0.000 0.236 89 S C 1.607 176.251 174.600 0.074 0.000 1.007 89 S CA 1.355 59.598 58.200 0.072 0.000 0.965 89 S CB -0.554 62.684 63.200 0.064 0.000 0.773 89 S HN 0.787 nan 8.310 nan 0.000 0.504 90 E N 1.394 121.631 120.200 0.060 0.000 2.209 90 E HA -0.205 4.146 4.350 0.001 0.000 0.196 90 E C 0.704 177.362 176.600 0.097 0.000 0.993 90 E CA 1.331 57.764 56.400 0.055 0.000 0.819 90 E CB -0.165 29.551 29.700 0.027 0.000 0.745 90 E HN 0.563 nan 8.360 nan 0.000 0.477 91 D N 0.278 120.756 120.400 0.130 0.000 2.355 91 D HA 0.001 4.641 4.640 0.001 0.000 0.218 91 D C -0.005 176.447 176.300 0.253 0.000 1.004 91 D CA 0.252 54.385 54.000 0.221 0.000 0.880 91 D CB 0.267 41.174 40.800 0.177 0.000 0.911 91 D HN -0.060 nan 8.370 nan 0.000 0.528 92 S N 0.685 116.482 115.700 0.163 0.000 2.465 92 S HA 0.490 4.960 4.470 0.001 0.000 0.280 92 S C 0.284 174.948 174.600 0.107 0.000 1.232 92 S CA -0.335 57.952 58.200 0.145 0.000 1.066 92 S CB 1.059 64.325 63.200 0.110 0.000 0.929 92 S HN 0.351 nan 8.310 nan 0.000 0.494 93 A N 3.309 126.189 122.820 0.101 0.000 2.410 93 A HA 0.613 4.933 4.320 0.001 0.000 0.300 93 A C -1.451 176.070 177.584 -0.104 0.000 1.077 93 A CA -0.711 51.291 52.037 -0.059 0.000 0.610 93 A CB 0.478 19.349 19.000 -0.215 0.000 1.371 93 A HN 0.500 nan 8.150 nan 0.000 0.510 94 V N 0.530 120.331 119.914 -0.189 0.000 2.472 94 V HA 0.583 4.703 4.120 0.001 0.000 0.290 94 V C -1.242 174.675 176.094 -0.294 0.000 1.037 94 V CA -0.172 62.039 62.300 -0.148 0.000 0.908 94 V CB 1.060 32.813 31.823 -0.115 0.000 0.985 94 V HN 0.668 nan 8.190 nan 0.000 0.454 95 Y N 3.459 123.745 120.300 -0.024 0.000 2.364 95 Y HA 0.666 5.217 4.550 0.001 0.000 0.340 95 Y C -0.485 175.418 175.900 0.005 0.000 0.975 95 Y CA -0.702 57.474 58.100 0.126 0.000 1.089 95 Y CB 1.565 40.156 38.460 0.218 0.000 1.192 95 Y HN 0.514 nan 8.280 nan 0.000 0.454 96 Y N 1.313 121.789 120.300 0.294 0.000 2.549 96 Y HA 0.651 5.201 4.550 0.001 0.000 0.339 96 Y C -0.035 175.779 175.900 -0.143 0.000 1.053 96 Y CA -1.286 56.907 58.100 0.154 0.000 1.105 96 Y CB 1.702 40.361 38.460 0.331 0.000 1.258 96 Y HN 0.729 nan 8.280 nan 0.000 0.478 97 c N 0.399 118.835 118.600 -0.272 0.000 2.563 97 c HA 1.020 5.591 4.570 0.001 0.000 0.314 97 c C -0.454 173.292 174.090 -0.573 0.000 1.199 97 c CA -0.911 54.913 56.329 -0.843 0.000 1.564 97 c CB 0.492 42.154 42.510 -1.413 0.000 2.173 97 c HN 1.031 nan 8.230 nan 0.000 0.485 98 A N 2.716 125.111 122.820 -0.709 0.000 2.435 98 A HA 0.901 5.222 4.320 0.001 0.000 0.304 98 A C -0.747 176.490 177.584 -0.579 0.000 1.064 98 A CA -0.636 50.872 52.037 -0.883 0.000 0.727 98 A CB 1.323 19.357 19.000 -1.610 0.000 1.284 98 A HN 1.069 nan 8.150 nan 0.000 0.415 99 R N 1.377 121.546 120.500 -0.553 0.000 2.445 99 R HA 0.717 5.057 4.340 0.001 0.000 0.308 99 R C -0.760 175.282 176.300 -0.431 0.000 0.961 99 R CA -0.028 55.718 56.100 -0.590 0.000 0.862 99 R CB 1.283 31.161 30.300 -0.703 0.000 1.144 99 R HN 0.791 nan 8.270 nan 0.000 0.447 100 S N 1.067 116.550 115.700 -0.363 0.000 2.851 100 S HA 0.483 4.953 4.470 0.001 0.000 0.317 100 S C -0.169 174.312 174.600 -0.198 0.000 1.144 100 S CA 0.008 58.059 58.200 -0.250 0.000 0.862 100 S CB 1.572 64.636 63.200 -0.227 0.000 1.259 100 S HN 0.846 nan 8.310 nan 0.000 0.564 101 S N -0.205 115.394 115.700 -0.168 0.000 1.341 101 S HA -0.237 4.234 4.470 0.001 0.000 0.249 101 S C 0.220 174.759 174.600 -0.102 0.000 0.629 101 S CA 1.302 59.415 58.200 -0.146 0.000 1.126 101 S CB -1.509 61.593 63.200 -0.163 0.000 1.168 101 S HN 0.911 nan 8.310 nan 0.000 0.497 102 M N 3.402 122.956 119.600 -0.076 0.000 2.427 102 M HA 0.521 5.001 4.480 0.001 0.000 0.345 102 M C 0.857 177.118 176.300 -0.065 0.000 1.653 102 M CA 1.491 56.757 55.300 -0.056 0.000 1.138 102 M CB -0.412 32.179 32.600 -0.015 0.000 1.995 102 M HN 0.818 nan 8.290 nan 0.000 0.459 103 S N 1.811 117.476 115.700 -0.059 0.000 2.557 103 S HA -0.239 4.231 4.470 0.001 0.000 0.240 103 S C 0.392 174.958 174.600 -0.057 0.000 1.210 103 S CA 1.870 60.039 58.200 -0.052 0.000 2.526 103 S CB -1.564 61.609 63.200 -0.045 0.000 1.373 103 S HN 0.889 nan 8.310 nan 0.000 0.497 104 D N 3.201 123.562 120.400 -0.065 0.000 2.511 104 D HA 0.539 5.180 4.640 0.001 0.000 0.276 104 D C -2.636 173.610 176.300 -0.090 0.000 1.220 104 D CA -0.715 53.245 54.000 -0.067 0.000 1.077 104 D CB -0.262 40.501 40.800 -0.061 0.000 1.126 104 D HN 0.128 nan 8.370 nan 0.000 0.583 105 P HA -0.066 nan 4.420 nan 0.000 0.017 105 P C 0.175 177.437 177.300 -0.063 0.000 0.829 105 P CA 0.847 63.900 63.100 -0.078 0.000 1.035 105 P CB -1.053 30.614 31.700 -0.054 0.000 1.905 106 G N 2.065 110.801 108.800 -0.106 0.000 2.441 106 G HA2 -0.143 3.818 3.960 0.001 0.000 0.298 106 G HA3 -0.143 3.818 3.960 0.001 0.000 0.298 106 G C 1.365 176.227 174.900 -0.063 0.000 0.949 106 G CA 0.734 45.759 45.100 -0.124 0.000 1.072 106 G HN 0.824 nan 8.290 nan 0.000 0.512 107 A N 0.105 122.856 122.820 -0.116 0.000 1.859 107 A HA 0.020 4.341 4.320 0.001 0.000 0.217 107 A C 1.293 178.861 177.584 -0.028 0.000 1.198 107 A CA 1.942 53.938 52.037 -0.068 0.000 0.629 107 A CB -0.159 18.777 19.000 -0.107 0.000 0.830 107 A HN 0.739 nan 8.150 nan 0.000 0.446 108 N N -3.525 115.102 118.700 -0.122 0.000 2.265 108 N HA 0.555 5.295 4.740 0.001 0.000 0.300 108 N C -1.329 174.092 175.510 -0.149 0.000 1.148 108 N CA -0.389 52.634 53.050 -0.044 0.000 0.772 108 N CB 1.071 39.510 38.487 -0.081 0.000 1.434 108 N HN 0.481 nan 8.380 nan 0.000 0.481 109 W N -0.135 121.129 121.300 -0.060 0.000 2.761 109 W HA 0.688 5.348 4.660 0.001 0.000 0.340 109 W C 0.589 177.103 176.519 -0.008 0.000 1.072 109 W CA -0.621 56.701 57.345 -0.038 0.000 1.215 109 W CB 1.545 30.987 29.460 -0.030 0.000 1.420 109 W HN 0.549 nan 8.180 nan 0.000 0.519 110 G N 1.329 110.271 108.800 0.236 0.000 2.547 110 G HA2 0.419 4.379 3.960 0.001 0.000 0.291 110 G HA3 0.419 4.379 3.960 0.001 0.000 0.291 110 G C -2.130 172.925 174.900 0.258 0.000 1.211 110 G CA -1.067 44.118 45.100 0.142 0.000 0.950 110 G HN 0.277 nan 8.290 nan 0.000 0.504 111 P HA 0.189 nan 4.420 nan 0.000 0.231 111 P C 0.709 177.976 177.300 -0.054 0.000 1.168 111 P CA 1.175 64.340 63.100 0.108 0.000 0.779 111 P CB 0.350 32.072 31.700 0.037 0.000 0.844 112 G N -1.527 107.130 108.800 -0.237 0.000 2.697 112 G HA2 -0.032 3.928 3.960 0.001 0.000 0.686 112 G HA3 -0.032 3.928 3.960 0.001 0.000 0.686 112 G C -0.845 173.895 174.900 -0.266 0.000 1.179 112 G CA -0.909 43.792 45.100 -0.664 0.000 0.765 112 G HN -0.024 nan 8.290 nan 0.000 0.649 113 T N 1.748 116.214 114.554 -0.145 0.000 2.815 113 T HA 0.512 4.862 4.350 0.001 0.000 0.289 113 T C -0.098 174.636 174.700 0.057 0.000 1.000 113 T CA -0.433 61.665 62.100 -0.002 0.000 0.958 113 T CB 1.520 70.440 68.868 0.086 0.000 0.944 113 T HN 0.996 nan 8.240 nan 0.000 0.442 114 L N 5.915 127.146 121.223 0.013 0.000 2.278 114 L HA 0.551 4.892 4.340 0.001 0.000 0.287 114 L C -0.695 176.216 176.870 0.069 0.000 1.072 114 L CA -0.133 54.728 54.840 0.036 0.000 0.819 114 L CB 0.396 42.444 42.059 -0.019 0.000 1.176 114 L HN 0.405 nan 8.230 nan 0.000 0.435 115 V N 4.478 124.486 119.914 0.157 0.000 2.435 115 V HA 0.528 4.649 4.120 0.001 0.000 0.290 115 V C 0.177 176.336 176.094 0.108 0.000 1.030 115 V CA -0.435 61.946 62.300 0.135 0.000 0.881 115 V CB 1.694 33.639 31.823 0.204 0.000 0.983 115 V HN 0.825 nan 8.190 nan 0.000 0.445 116 T N 4.253 118.841 114.554 0.056 0.000 2.809 116 T HA 0.457 4.808 4.350 0.001 0.000 0.284 116 T C -0.429 174.319 174.700 0.081 0.000 0.992 116 T CA -0.326 61.805 62.100 0.051 0.000 0.957 116 T CB 1.490 70.336 68.868 -0.036 0.000 0.942 116 T HN 0.325 nan 8.240 nan 0.000 0.439 117 V N 3.618 123.596 119.914 0.107 0.000 2.364 117 V HA 0.751 4.871 4.120 0.001 0.000 0.272 117 V C 0.190 176.369 176.094 0.142 0.000 1.036 117 V CA -0.234 62.130 62.300 0.108 0.000 0.880 117 V CB 1.054 32.933 31.823 0.093 0.000 0.991 117 V HN 0.928 nan 8.190 nan 0.000 0.460 118 S N 2.796 118.591 115.700 0.158 0.000 2.552 118 S HA 0.336 4.806 4.470 0.001 0.000 0.272 118 S C 0.767 175.452 174.600 0.142 0.000 1.150 118 S CA 0.105 58.420 58.200 0.191 0.000 0.849 118 S CB 2.050 65.478 63.200 0.380 0.000 1.113 118 S HN 0.876 nan 8.310 nan 0.000 0.458 119 S N 2.095 117.847 115.700 0.087 0.000 2.496 119 S HA 0.388 4.858 4.470 0.001 0.000 0.224 119 S C 0.989 175.605 174.600 0.027 0.000 0.996 119 S CA 0.348 58.576 58.200 0.046 0.000 0.927 119 S CB -0.427 62.783 63.200 0.017 0.000 0.774 119 S HN 1.220 nan 8.310 nan 0.000 0.524 120 A N 2.450 125.270 122.820 0.001 0.000 2.386 120 A HA 0.581 4.902 4.320 0.001 0.000 0.248 120 A C 0.686 178.305 177.584 0.058 0.000 1.082 120 A CA -0.103 51.868 52.037 -0.109 0.000 0.789 120 A CB 0.139 18.819 19.000 -0.534 0.000 1.025 120 A HN 0.661 nan 8.150 nan 0.000 0.490 121 S N 0.778 116.501 115.700 0.038 0.000 2.646 121 S HA 0.552 5.022 4.470 0.001 0.000 0.276 121 S C 0.242 174.997 174.600 0.258 0.000 1.222 121 S CA -0.353 57.926 58.200 0.131 0.000 1.014 121 S CB 0.749 63.994 63.200 0.074 0.000 0.991 121 S HN 0.728 nan 8.310 nan 0.000 0.533 122 T N 1.938 116.646 114.554 0.256 0.000 2.926 122 T HA 0.324 4.674 4.350 0.001 0.000 0.307 122 T C -0.094 174.771 174.700 0.276 0.000 1.059 122 T CA -0.154 62.135 62.100 0.315 0.000 1.122 122 T CB 0.161 69.156 68.868 0.210 0.000 0.972 122 T HN 0.685 nan 8.240 nan 0.000 0.545 123 K N 0.961 121.567 120.400 0.343 0.000 2.588 123 K HA 0.486 4.807 4.320 0.001 0.000 0.250 123 K C -0.057 176.671 176.600 0.213 0.000 0.972 123 K CA -0.623 55.806 56.287 0.237 0.000 0.821 123 K CB 1.369 33.983 32.500 0.190 0.000 1.249 123 K HN 0.789 nan 8.250 nan 0.000 0.442 124 G N 3.970 112.869 108.800 0.164 0.000 2.527 124 G HA2 0.309 4.269 3.960 0.001 0.000 0.248 124 G HA3 0.309 4.269 3.960 0.001 0.000 0.248 124 G C -2.350 172.549 174.900 -0.001 0.000 1.231 124 G CA -0.870 44.285 45.100 0.093 0.000 0.838 124 G HN 0.428 nan 8.290 nan 0.000 0.570 125 P HA 0.264 nan 4.420 nan 0.000 0.276 125 P C -0.475 176.761 177.300 -0.107 0.000 1.244 125 P CA -0.400 62.670 63.100 -0.049 0.000 0.801 125 P CB 1.538 33.148 31.700 -0.150 0.000 1.006 126 S N 0.096 115.703 115.700 -0.156 0.000 2.489 126 S HA 0.405 4.876 4.470 0.001 0.000 0.291 126 S C -0.222 174.015 174.600 -0.606 0.000 1.151 126 S CA -0.590 57.371 58.200 -0.397 0.000 1.082 126 S CB 0.834 63.780 63.200 -0.424 0.000 1.019 126 S HN 0.204 nan 8.310 nan 0.000 0.492 127 V N 4.581 124.109 119.914 -0.645 0.000 2.350 127 V HA 0.501 4.622 4.120 0.001 0.000 0.285 127 V C -1.125 174.667 176.094 -0.503 0.000 1.014 127 V CA -0.571 61.450 62.300 -0.465 0.000 0.831 127 V CB 0.282 31.959 31.823 -0.244 0.000 1.000 127 V HN 0.712 nan 8.190 nan 0.000 0.433 128 F N 6.289 126.263 119.950 0.039 0.000 2.458 128 F HA 0.668 5.196 4.527 0.001 0.000 0.330 128 F C -2.022 173.817 175.800 0.066 0.000 1.082 128 F CA -2.934 55.095 58.000 0.048 0.000 0.995 128 F CB 1.682 40.711 39.000 0.048 0.000 1.170 128 F HN 0.271 nan 8.300 nan 0.000 0.478 129 P HA 0.282 nan 4.420 nan 0.000 0.282 129 P C -0.947 176.466 177.300 0.188 0.000 1.249 129 P CA -0.257 62.966 63.100 0.205 0.000 0.806 129 P CB 1.631 33.433 31.700 0.169 0.000 0.984 130 L N 2.012 123.345 121.223 0.185 0.000 2.426 130 L HA 0.412 4.753 4.340 0.001 0.000 0.255 130 L C 0.795 177.733 176.870 0.114 0.000 1.080 130 L CA -0.821 54.103 54.840 0.139 0.000 0.960 130 L CB 0.654 42.803 42.059 0.149 0.000 1.326 130 L HN 0.389 nan 8.230 nan 0.000 0.441 131 A N 4.556 127.434 122.820 0.096 0.000 2.498 131 A HA 0.453 4.773 4.320 0.001 0.000 0.239 131 A C -2.126 175.487 177.584 0.048 0.000 1.068 131 A CA -0.755 51.330 52.037 0.079 0.000 0.766 131 A CB -0.324 18.721 19.000 0.073 0.000 1.003 131 A HN 0.356 nan 8.150 nan 0.000 0.497 132 P HA 0.324 nan 4.420 nan 0.000 0.279 132 P C -0.356 176.955 177.300 0.018 0.000 1.239 132 P CA 0.046 63.151 63.100 0.008 0.000 0.789 132 P CB 1.358 33.051 31.700 -0.012 0.000 0.933 133 S N 0.029 115.735 115.700 0.010 0.000 2.727 133 S HA 0.278 4.748 4.470 0.001 0.000 0.278 133 S C 1.136 175.740 174.600 0.006 0.000 1.186 133 S CA 0.058 58.265 58.200 0.013 0.000 0.836 133 S CB 0.376 63.585 63.200 0.015 0.000 1.186 133 S HN 0.385 nan 8.310 nan 0.000 0.499 134 S N 0.326 116.031 115.700 0.007 0.000 2.442 134 S HA -0.030 4.440 4.470 0.001 0.000 0.236 134 S C 1.250 175.852 174.600 0.003 0.000 1.007 134 S CA 0.985 59.188 58.200 0.004 0.000 0.965 134 S CB -0.625 62.578 63.200 0.005 0.000 0.773 134 S HN 0.585 nan 8.310 nan 0.000 0.504 135 K N 1.905 122.307 120.400 0.004 0.000 2.486 135 K HA 0.172 4.492 4.320 0.001 0.000 0.194 135 K C 1.517 178.119 176.600 0.002 0.000 1.033 135 K CA 0.767 57.056 56.287 0.003 0.000 1.004 135 K CB 0.053 32.556 32.500 0.005 0.000 0.798 135 K HN 0.617 nan 8.250 nan 0.000 0.495 136 S N -2.013 113.687 115.700 0.000 0.000 2.952 136 S HA 0.234 4.704 4.470 0.001 0.000 0.251 136 S C -0.052 174.540 174.600 -0.013 0.000 1.021 136 S CA -0.727 57.470 58.200 -0.004 0.000 1.067 136 S CB 0.404 63.602 63.200 -0.004 0.000 1.002 136 S HN -0.112 nan 8.310 nan 0.000 0.574 137 T N 1.829 116.378 114.554 -0.009 0.000 2.824 137 T HA 0.696 5.046 4.350 0.001 0.000 0.282 137 T C -1.109 173.585 174.700 -0.009 0.000 0.993 137 T CA -0.453 61.639 62.100 -0.013 0.000 0.967 137 T CB 1.742 70.604 68.868 -0.009 0.000 0.960 137 T HN 0.200 nan 8.240 nan 0.000 0.441 138 S N 1.963 117.656 115.700 -0.011 0.000 2.619 138 S HA 0.696 5.166 4.470 0.001 0.000 0.280 138 S C 0.511 175.106 174.600 -0.008 0.000 1.150 138 S CA 0.503 58.698 58.200 -0.007 0.000 0.978 138 S CB 0.568 63.765 63.200 -0.005 0.000 1.041 138 S HN 1.348 nan 8.310 nan 0.000 0.485 139 G N 3.769 112.566 108.800 -0.005 0.000 2.566 139 G HA2 -0.182 3.779 3.960 0.001 0.000 0.280 139 G HA3 -0.182 3.779 3.960 0.001 0.000 0.280 139 G C 0.684 175.581 174.900 -0.006 0.000 1.225 139 G CA 0.128 45.225 45.100 -0.005 0.000 0.966 139 G HN 1.701 nan 8.290 nan 0.000 0.560 140 G N -0.332 108.463 108.800 -0.007 0.000 3.448 140 G HA2 0.485 4.446 3.960 0.001 0.000 0.261 140 G HA3 0.485 4.446 3.960 0.001 0.000 0.261 140 G C 0.331 175.223 174.900 -0.013 0.000 1.173 140 G CA 1.276 46.373 45.100 -0.006 0.000 0.835 140 G HN 0.937 nan 8.290 nan 0.000 0.534 141 T N 0.800 115.342 114.554 -0.021 0.000 2.792 141 T HA 0.657 5.007 4.350 0.001 0.000 0.280 141 T C -0.171 174.502 174.700 -0.046 0.000 0.990 141 T CA -0.229 61.849 62.100 -0.037 0.000 0.960 141 T CB 1.934 70.779 68.868 -0.039 0.000 0.939 141 T HN 0.271 nan 8.240 nan 0.000 0.439 142 A N 2.339 125.116 122.820 -0.071 0.000 2.337 142 A HA 0.901 5.221 4.320 0.001 0.000 0.329 142 A C -0.116 177.392 177.584 -0.127 0.000 1.146 142 A CA -0.860 51.129 52.037 -0.080 0.000 0.800 142 A CB 0.897 19.854 19.000 -0.072 0.000 1.220 142 A HN 1.019 nan 8.150 nan 0.000 0.472 143 A N 1.426 124.187 122.820 -0.099 0.000 2.324 143 A HA 0.809 5.130 4.320 0.001 0.000 0.330 143 A C -0.526 176.989 177.584 -0.115 0.000 1.165 143 A CA -0.385 51.582 52.037 -0.115 0.000 0.813 143 A CB 0.379 19.349 19.000 -0.049 0.000 1.197 143 A HN 1.961 nan 8.150 nan 0.000 0.484 144 L N -0.650 120.469 121.223 -0.172 0.000 2.600 144 L HA 1.076 5.416 4.340 0.001 0.000 0.257 144 L C -0.038 176.772 176.870 -0.101 0.000 1.048 144 L CA 0.034 54.805 54.840 -0.115 0.000 0.869 144 L CB 1.329 43.296 42.059 -0.154 0.000 1.482 144 L HN 1.380 nan 8.230 nan 0.000 0.408 145 G N -1.429 107.436 108.800 0.109 0.000 2.427 145 G HA2 0.566 4.527 3.960 0.001 0.000 0.306 145 G HA3 0.566 4.527 3.960 0.001 0.000 0.306 145 G C -2.039 173.152 174.900 0.485 0.000 1.280 145 G CA -0.231 45.078 45.100 0.348 0.000 0.837 145 G HN 0.830 nan 8.290 nan 0.000 0.482 146 c N -0.497 118.379 118.600 0.461 0.000 2.609 146 c HA 0.699 5.269 4.570 0.001 0.000 0.313 146 c C -0.600 173.621 174.090 0.219 0.000 1.175 146 c CA -0.581 55.904 56.329 0.260 0.000 1.434 146 c CB 0.818 43.375 42.510 0.078 0.000 2.005 146 c HN 0.813 nan 8.230 nan 0.000 0.471 147 L N 4.316 125.662 121.223 0.204 0.000 2.264 147 L HA 0.674 5.014 4.340 0.001 0.000 0.289 147 L C -0.548 176.416 176.870 0.156 0.000 1.044 147 L CA 0.192 55.162 54.840 0.216 0.000 0.807 147 L CB 1.096 43.323 42.059 0.280 0.000 1.192 147 L HN 0.512 nan 8.230 nan 0.000 0.425 148 V N 5.968 125.966 119.914 0.139 0.000 2.277 148 V HA 0.449 4.569 4.120 0.001 0.000 0.269 148 V C 0.244 176.470 176.094 0.220 0.000 1.036 148 V CA -0.618 61.730 62.300 0.080 0.000 0.821 148 V CB 0.493 32.323 31.823 0.012 0.000 1.052 148 V HN 0.615 nan 8.190 nan 0.000 0.462 149 K N 2.596 123.107 120.400 0.185 0.000 2.164 149 K HA 0.339 4.659 4.320 0.001 0.000 0.258 149 K C -0.321 176.410 176.600 0.218 0.000 0.951 149 K CA -0.413 56.020 56.287 0.243 0.000 0.844 149 K CB 1.337 34.034 32.500 0.328 0.000 1.099 149 K HN 0.694 nan 8.250 nan 0.000 0.435 150 D N 2.300 122.798 120.400 0.162 0.000 3.082 150 D HA -0.252 4.389 4.640 0.001 0.000 0.234 150 D C -0.679 175.703 176.300 0.136 0.000 1.159 150 D CA 1.078 55.133 54.000 0.092 0.000 0.875 150 D CB -1.413 39.443 40.800 0.094 0.000 0.946 150 D HN 0.468 nan 8.370 nan 0.000 0.411 151 Y N -1.289 119.048 120.300 0.061 0.000 2.605 151 Y HA 0.821 5.371 4.550 0.001 0.000 0.343 151 Y C -1.107 174.930 175.900 0.230 0.000 1.036 151 Y CA -1.803 56.286 58.100 -0.019 0.000 1.065 151 Y CB 1.655 39.911 38.460 -0.339 0.000 1.288 151 Y HN 0.007 nan 8.280 nan 0.000 0.481 152 F N 3.253 123.332 119.950 0.214 0.000 2.654 152 F HA 0.635 5.163 4.527 0.000 0.000 0.314 152 F C -3.004 173.055 175.800 0.431 0.000 1.116 152 F CA -1.841 56.341 58.000 0.303 0.000 1.017 152 F CB 2.399 41.489 39.000 0.151 0.000 1.285 152 F HN 0.454 nan 8.300 nan 0.000 0.448 153 P HA 0.289 nan 4.420 nan 0.000 0.332 153 P C -1.036 176.244 177.300 -0.035 0.000 1.298 153 P CA -0.207 62.397 63.100 -0.827 0.000 0.755 153 P CB 1.280 32.416 31.700 -0.939 0.000 1.465 154 E N 0.096 120.164 120.200 -0.220 0.000 2.371 154 E HA 0.291 4.642 4.350 0.001 0.000 0.257 154 E C -1.848 174.728 176.600 -0.040 0.000 1.134 154 E CA -1.365 54.971 56.400 -0.108 0.000 0.919 154 E CB 0.118 29.617 29.700 -0.335 0.000 1.025 154 E HN 0.428 nan 8.360 nan 0.000 0.438 155 P HA 0.277 nan 4.420 nan 0.000 0.291 155 P C -1.234 176.075 177.300 0.015 0.000 1.304 155 P CA -0.594 62.506 63.100 0.001 0.000 0.929 155 P CB 1.578 33.255 31.700 -0.039 0.000 1.317 156 V N -3.070 116.791 119.914 -0.088 0.000 2.914 156 V HA 0.865 4.986 4.120 0.001 0.000 0.314 156 V C -0.248 175.776 176.094 -0.116 0.000 1.084 156 V CA -0.735 61.460 62.300 -0.175 0.000 0.963 156 V CB 1.226 32.740 31.823 -0.515 0.000 1.025 156 V HN 0.772 nan 8.190 nan 0.000 0.432 157 T N 0.136 114.627 114.554 -0.105 0.000 2.885 157 T HA 0.844 5.195 4.350 0.001 0.000 0.285 157 T C -0.720 173.918 174.700 -0.104 0.000 1.019 157 T CA -0.748 61.305 62.100 -0.079 0.000 1.010 157 T CB 1.654 70.486 68.868 -0.061 0.000 1.022 157 T HN 0.966 nan 8.240 nan 0.000 0.466 158 V N 1.870 121.732 119.914 -0.086 0.000 2.577 158 V HA 0.761 4.881 4.120 0.001 0.000 0.303 158 V C -0.126 175.893 176.094 -0.126 0.000 1.042 158 V CA -0.708 61.506 62.300 -0.143 0.000 0.872 158 V CB 1.684 33.441 31.823 -0.110 0.000 0.998 158 V HN 1.144 nan 8.190 nan 0.000 0.423 159 S N 3.296 118.864 115.700 -0.220 0.000 2.634 159 S HA 0.814 5.284 4.470 0.001 0.000 0.296 159 S C -2.109 172.310 174.600 -0.302 0.000 1.104 159 S CA -0.485 57.641 58.200 -0.123 0.000 0.920 159 S CB 1.510 64.673 63.200 -0.062 0.000 1.111 159 S HN 0.566 nan 8.310 nan 0.000 0.493 160 W N 2.154 123.462 121.300 0.014 0.000 2.600 160 W HA 0.487 5.147 4.660 0.001 0.000 0.325 160 W C 0.032 176.577 176.519 0.044 0.000 1.034 160 W CA -0.358 57.009 57.345 0.038 0.000 1.226 160 W CB 0.894 30.379 29.460 0.042 0.000 1.379 160 W HN 0.806 nan 8.180 nan 0.000 0.466 161 N N 2.170 121.011 118.700 0.235 0.000 2.725 161 N HA -0.235 4.505 4.740 0.001 0.000 0.251 161 N C 0.210 175.768 175.510 0.080 0.000 1.031 161 N CA 1.642 54.781 53.050 0.147 0.000 0.720 161 N CB -1.642 36.951 38.487 0.176 0.000 0.930 161 N HN 0.541 nan 8.380 nan 0.000 0.543 162 S N -2.873 112.849 115.700 0.037 0.000 3.521 162 S HA -0.171 4.300 4.470 0.001 0.000 0.328 162 S C 1.378 175.997 174.600 0.031 0.000 1.165 162 S CA 1.858 60.067 58.200 0.016 0.000 0.941 162 S CB -1.534 61.673 63.200 0.010 0.000 0.951 162 S HN 1.694 nan 8.310 nan 0.000 0.539 163 G N -0.428 108.407 108.800 0.058 0.000 2.194 163 G HA2 -0.111 3.850 3.960 0.001 0.000 0.236 163 G HA3 -0.111 3.850 3.960 0.001 0.000 0.236 163 G C 0.840 175.782 174.900 0.070 0.000 0.987 163 G CA 0.846 45.984 45.100 0.062 0.000 0.635 163 G HN 1.697 nan 8.290 nan 0.000 0.520 164 A N -0.924 121.942 122.820 0.076 0.000 2.121 164 A HA 0.535 4.855 4.320 0.001 0.000 0.218 164 A C 1.121 178.755 177.584 0.083 0.000 1.154 164 A CA 1.703 53.781 52.037 0.067 0.000 0.679 164 A CB 0.050 19.084 19.000 0.058 0.000 0.795 164 A HN 1.313 nan 8.150 nan 0.000 0.458 165 L N -0.503 120.796 121.223 0.127 0.000 2.319 165 L HA 0.566 4.906 4.340 0.001 0.000 0.281 165 L C 0.360 177.289 176.870 0.098 0.000 1.005 165 L CA 0.404 55.315 54.840 0.118 0.000 0.828 165 L CB 1.685 43.854 42.059 0.184 0.000 1.227 165 L HN 0.101 nan 8.230 nan 0.000 0.415 166 T N 0.426 115.000 114.554 0.033 0.000 3.057 166 T HA 0.108 4.459 4.350 0.001 0.000 0.254 166 T C 0.486 175.155 174.700 -0.051 0.000 0.965 166 T CA 0.297 62.405 62.100 0.013 0.000 0.978 166 T CB 0.251 69.130 68.868 0.018 0.000 1.169 166 T HN 0.501 nan 8.240 nan 0.000 0.489 167 S N 0.966 116.631 115.700 -0.058 0.000 2.516 167 S HA 0.411 4.881 4.470 0.001 0.000 0.282 167 S C 1.542 176.043 174.600 -0.166 0.000 1.286 167 S CA 0.924 59.070 58.200 -0.089 0.000 1.066 167 S CB -0.202 62.963 63.200 -0.059 0.000 0.884 167 S HN 0.862 nan 8.310 nan 0.000 0.491 168 G N 3.045 111.708 108.800 -0.229 0.000 2.179 168 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 168 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 168 G C 0.124 174.660 174.900 -0.607 0.000 0.977 168 G CA 0.101 44.976 45.100 -0.374 0.000 0.641 168 G HN 1.015 nan 8.290 nan 0.000 0.533 169 V N 1.030 120.673 119.914 -0.453 0.000 2.555 169 V HA 0.484 4.604 4.120 0.001 0.000 0.286 169 V C 0.353 176.185 176.094 -0.437 0.000 1.044 169 V CA -0.009 62.059 62.300 -0.387 0.000 1.026 169 V CB 1.004 32.757 31.823 -0.116 0.000 0.981 169 V HN 0.427 nan 8.190 nan 0.000 0.480 170 H N 1.666 120.660 119.070 -0.126 0.000 2.906 170 H HA 0.423 4.979 4.556 0.001 0.000 0.324 170 H C -0.406 174.761 175.328 -0.269 0.000 0.973 170 H CA -0.480 55.415 56.048 -0.254 0.000 1.321 170 H CB 1.435 30.971 29.762 -0.377 0.000 1.535 170 H HN 0.599 nan 8.280 nan 0.000 0.518 171 T N 4.556 119.055 114.554 -0.091 0.000 2.770 171 T HA 0.227 4.577 4.350 0.001 0.000 0.297 171 T C -0.099 174.549 174.700 -0.087 0.000 0.997 171 T CA -0.613 61.485 62.100 -0.003 0.000 0.949 171 T CB 0.036 68.950 68.868 0.077 0.000 0.941 171 T HN 0.229 nan 8.240 nan 0.000 0.457 172 F N 3.666 123.691 119.950 0.124 0.000 2.450 172 F HA 0.340 4.868 4.527 0.001 0.000 0.339 172 F C -1.608 174.247 175.800 0.093 0.000 1.146 172 F CA -2.171 55.888 58.000 0.097 0.000 1.267 172 F CB -0.102 38.953 39.000 0.093 0.000 1.178 172 F HN 0.329 nan 8.300 nan 0.000 0.585 173 P HA 0.141 nan 4.420 nan 0.000 0.268 173 P C -0.906 176.517 177.300 0.206 0.000 1.204 173 P CA -0.181 63.029 63.100 0.183 0.000 0.768 173 P CB 0.507 32.299 31.700 0.154 0.000 0.842 174 A N 3.071 125.997 122.820 0.177 0.000 2.425 174 A HA 0.352 4.672 4.320 0.001 0.000 0.242 174 A C -0.151 177.580 177.584 0.245 0.000 1.077 174 A CA 0.081 52.251 52.037 0.222 0.000 0.781 174 A CB 0.073 19.162 19.000 0.149 0.000 1.020 174 A HN 0.391 nan 8.150 nan 0.000 0.494 175 V N 2.608 122.680 119.914 0.262 0.000 2.656 175 V HA 0.329 4.450 4.120 0.001 0.000 0.307 175 V C -0.485 175.698 176.094 0.148 0.000 1.051 175 V CA -0.637 61.779 62.300 0.194 0.000 0.893 175 V CB 1.607 33.492 31.823 0.102 0.000 0.999 175 V HN 0.829 nan 8.190 nan 0.000 0.426 176 L N 5.038 126.284 121.223 0.038 0.000 2.313 176 L HA 0.411 4.751 4.340 0.001 0.000 0.282 176 L C 0.316 177.100 176.870 -0.143 0.000 1.092 176 L CA 0.654 55.349 54.840 -0.241 0.000 0.831 176 L CB 0.782 42.686 42.059 -0.258 0.000 1.159 176 L HN 0.724 nan 8.230 nan 0.000 0.442 177 Q N 1.833 121.533 119.800 -0.166 0.000 2.316 177 Q HA 0.220 4.561 4.340 0.001 0.000 0.215 177 Q C 1.242 177.179 176.000 -0.105 0.000 1.020 177 Q CA 0.256 55.999 55.803 -0.100 0.000 0.970 177 Q CB 0.810 29.501 28.738 -0.079 0.000 1.187 177 Q HN 0.807 nan 8.270 nan 0.000 0.546 178 S N -0.857 114.799 115.700 -0.072 0.000 2.500 178 S HA -0.148 4.322 4.470 0.001 0.000 0.239 178 S C 1.611 176.164 174.600 -0.079 0.000 0.989 178 S CA 1.136 59.296 58.200 -0.067 0.000 0.951 178 S CB -0.280 62.892 63.200 -0.047 0.000 0.759 178 S HN 0.627 nan 8.310 nan 0.000 0.523 179 S N 0.327 115.973 115.700 -0.089 0.000 2.528 179 S HA 0.444 4.915 4.470 0.001 0.000 0.219 179 S C 1.633 176.148 174.600 -0.143 0.000 0.985 179 S CA 0.380 58.522 58.200 -0.096 0.000 0.914 179 S CB -0.508 62.648 63.200 -0.074 0.000 0.776 179 S HN 1.389 nan 8.310 nan 0.000 0.526 180 G N 0.642 109.333 108.800 -0.181 0.000 2.157 180 G HA2 -0.188 3.772 3.960 0.001 0.000 0.248 180 G HA3 -0.188 3.772 3.960 0.001 0.000 0.248 180 G C -0.170 174.543 174.900 -0.311 0.000 0.979 180 G CA 0.254 45.201 45.100 -0.255 0.000 0.650 180 G HN 0.521 nan 8.290 nan 0.000 0.529 181 L N -0.677 120.396 121.223 -0.250 0.000 2.322 181 L HA 0.735 5.076 4.340 0.001 0.000 0.269 181 L C 0.280 176.946 176.870 -0.339 0.000 1.012 181 L CA -1.602 53.118 54.840 -0.200 0.000 0.815 181 L CB 1.170 43.173 42.059 -0.094 0.000 1.295 181 L HN 0.039 nan 8.230 nan 0.000 0.438 182 Y N 0.093 120.187 120.300 -0.343 0.000 2.354 182 Y HA 0.527 5.077 4.550 0.001 0.000 0.322 182 Y C 0.462 176.058 175.900 -0.507 0.000 1.253 182 Y CA -0.063 57.718 58.100 -0.532 0.000 1.272 182 Y CB 1.945 39.834 38.460 -0.951 0.000 1.255 182 Y HN 0.469 nan 8.280 nan 0.000 0.500 183 S N 2.148 117.865 115.700 0.029 0.000 2.550 183 S HA 0.849 5.320 4.470 0.001 0.000 0.270 183 S C -1.952 172.804 174.600 0.260 0.000 1.145 183 S CA -0.592 57.721 58.200 0.188 0.000 0.852 183 S CB 0.776 64.049 63.200 0.123 0.000 1.119 183 S HN 0.651 nan 8.310 nan 0.000 0.465 184 L N 0.251 121.650 121.223 0.294 0.000 2.775 184 L HA 0.891 5.232 4.340 0.001 0.000 0.263 184 L C -1.022 175.994 176.870 0.245 0.000 1.017 184 L CA -0.489 54.509 54.840 0.263 0.000 0.891 184 L CB 1.299 43.538 42.059 0.300 0.000 1.482 184 L HN 0.443 nan 8.230 nan 0.000 0.410 185 S N 0.075 115.946 115.700 0.285 0.000 2.566 185 S HA 0.910 5.381 4.470 0.001 0.000 0.298 185 S C -0.890 173.975 174.600 0.443 0.000 1.083 185 S CA -0.238 58.148 58.200 0.311 0.000 0.978 185 S CB 1.768 65.111 63.200 0.237 0.000 1.073 185 S HN 1.055 nan 8.310 nan 0.000 0.491 186 S N 0.794 116.732 115.700 0.396 0.000 2.561 186 S HA 0.773 5.243 4.470 0.001 0.000 0.303 186 S C -0.828 174.052 174.600 0.467 0.000 1.110 186 S CA -0.682 57.774 58.200 0.426 0.000 1.034 186 S CB 1.337 64.792 63.200 0.425 0.000 1.010 186 S HN 0.582 nan 8.310 nan 0.000 0.482 187 V N 3.297 123.390 119.914 0.298 0.000 3.046 187 V HA 0.973 5.093 4.120 0.001 0.000 0.316 187 V C -1.067 174.903 176.094 -0.206 0.000 1.104 187 V CA -0.568 61.790 62.300 0.097 0.000 1.006 187 V CB 2.013 33.954 31.823 0.196 0.000 1.058 187 V HN 1.165 nan 8.190 nan 0.000 0.440 188 V N 3.699 123.364 119.914 -0.414 0.000 3.077 188 V HA 0.751 4.871 4.120 0.001 0.000 0.299 188 V C -0.518 175.317 176.094 -0.432 0.000 1.276 188 V CA 0.265 62.236 62.300 -0.549 0.000 0.993 188 V CB 2.769 34.019 31.823 -0.956 0.000 1.076 188 V HN 1.220 nan 8.190 nan 0.000 0.434 189 T N 3.029 117.378 114.554 -0.342 0.000 2.824 189 T HA 0.840 5.191 4.350 0.001 0.000 0.280 189 T C -0.395 174.132 174.700 -0.287 0.000 0.995 189 T CA -0.127 61.818 62.100 -0.258 0.000 1.009 189 T CB 1.359 70.135 68.868 -0.152 0.000 0.955 189 T HN 1.725 nan 8.240 nan 0.000 0.452 190 V N -1.006 118.737 119.914 -0.286 0.000 3.181 190 V HA 0.807 4.928 4.120 0.001 0.000 0.308 190 V C -3.280 172.742 176.094 -0.120 0.000 1.214 190 V CA -3.350 58.800 62.300 -0.250 0.000 1.053 190 V CB 1.507 33.005 31.823 -0.542 0.000 1.069 190 V HN 0.637 nan 8.190 nan 0.000 0.441 191 P HA 0.180 nan 4.420 nan 0.000 0.267 191 P C 0.850 178.159 177.300 0.016 0.000 1.209 191 P CA 0.555 63.658 63.100 0.005 0.000 0.763 191 P CB 1.124 32.848 31.700 0.040 0.000 0.816 192 S N 2.836 118.538 115.700 0.002 0.000 2.399 192 S HA -0.138 4.333 4.470 0.001 0.000 0.231 192 S C 1.797 176.416 174.600 0.031 0.000 1.022 192 S CA 1.892 60.098 58.200 0.010 0.000 0.983 192 S CB -0.650 62.551 63.200 0.001 0.000 0.803 192 S HN 0.562 nan 8.310 nan 0.000 0.480 193 S N 0.779 116.498 115.700 0.031 0.000 2.522 193 S HA -0.015 4.455 4.470 0.001 0.000 0.227 193 S C 1.833 176.462 174.600 0.048 0.000 0.986 193 S CA 1.031 59.251 58.200 0.033 0.000 0.929 193 S CB -0.473 62.741 63.200 0.024 0.000 0.769 193 S HN 0.659 nan 8.310 nan 0.000 0.529 194 S N 1.932 117.677 115.700 0.076 0.000 2.470 194 S HA 0.190 4.661 4.470 0.001 0.000 0.225 194 S C 1.746 176.418 174.600 0.120 0.000 1.006 194 S CA 0.161 58.420 58.200 0.098 0.000 0.934 194 S CB -0.878 62.417 63.200 0.158 0.000 0.778 194 S HN 0.515 nan 8.310 nan 0.000 0.517 195 L N 1.308 122.620 121.223 0.147 0.000 2.129 195 L HA -0.076 4.265 4.340 0.001 0.000 0.212 195 L C 2.767 179.689 176.870 0.087 0.000 1.087 195 L CA 1.357 56.290 54.840 0.155 0.000 0.757 195 L CB -1.082 41.045 42.059 0.114 0.000 0.896 195 L HN 0.569 nan 8.230 nan 0.000 0.434 196 G N -1.666 107.167 108.800 0.054 0.000 2.551 196 G HA2 -0.082 3.878 3.960 0.001 0.000 0.216 196 G HA3 -0.082 3.878 3.960 0.001 0.000 0.216 196 G C 1.496 176.404 174.900 0.014 0.000 1.137 196 G CA 0.936 46.056 45.100 0.032 0.000 0.798 196 G HN 0.297 nan 8.290 nan 0.000 0.536 197 T N -0.687 113.869 114.554 0.004 0.000 3.087 197 T HA 0.148 4.499 4.350 0.001 0.000 0.237 197 T C 0.895 175.558 174.700 -0.063 0.000 0.990 197 T CA -0.016 62.072 62.100 -0.020 0.000 1.160 197 T CB 0.142 69.001 68.868 -0.015 0.000 0.923 197 T HN 0.201 nan 8.240 nan 0.000 0.442 198 Q N 2.299 122.038 119.800 -0.103 0.000 2.314 198 Q HA 0.320 4.661 4.340 0.001 0.000 0.258 198 Q C -0.699 175.056 176.000 -0.408 0.000 0.954 198 Q CA 0.414 56.059 55.803 -0.263 0.000 0.890 198 Q CB 0.650 29.185 28.738 -0.338 0.000 1.210 198 Q HN 0.117 nan 8.270 nan 0.000 0.410 199 T N 4.280 118.598 114.554 -0.393 0.000 2.909 199 T HA 0.447 4.798 4.350 0.001 0.000 0.286 199 T C -1.201 173.219 174.700 -0.467 0.000 1.002 199 T CA -0.025 61.903 62.100 -0.286 0.000 1.074 199 T CB 0.242 69.042 68.868 -0.114 0.000 0.984 199 T HN 0.385 nan 8.240 nan 0.000 0.495 200 Y N 2.163 122.533 120.300 0.118 0.000 2.329 200 Y HA 0.577 5.128 4.550 0.001 0.000 0.328 200 Y C -0.087 175.975 175.900 0.271 0.000 0.992 200 Y CA -1.031 57.195 58.100 0.210 0.000 1.151 200 Y CB 0.991 39.559 38.460 0.179 0.000 1.150 200 Y HN 0.423 nan 8.280 nan 0.000 0.450 201 I N 3.739 124.541 120.570 0.387 0.000 2.466 201 I HA 0.397 4.567 4.170 0.001 0.000 0.289 201 I C -0.612 175.451 176.117 -0.090 0.000 1.026 201 I CA -0.974 60.419 61.300 0.154 0.000 1.078 201 I CB 1.511 39.543 38.000 0.052 0.000 1.249 201 I HN 0.653 nan 8.210 nan 0.000 0.429 202 c N 3.718 122.034 118.600 -0.473 0.000 2.369 202 c HA 0.527 5.097 4.570 0.001 0.000 0.358 202 c C -0.172 173.619 174.090 -0.498 0.000 1.274 202 c CA -0.786 54.935 56.329 -1.013 0.000 1.935 202 c CB -0.060 41.606 42.510 -1.407 0.000 2.431 202 c HN 0.680 nan 8.230 nan 0.000 0.545 203 N N 3.198 121.642 118.700 -0.427 0.000 2.485 203 N HA 0.397 5.137 4.740 0.001 0.000 0.243 203 N C -0.837 174.530 175.510 -0.239 0.000 0.987 203 N CA -0.187 52.715 53.050 -0.246 0.000 0.940 203 N CB 1.797 40.186 38.487 -0.164 0.000 1.122 203 N HN 0.651 nan 8.380 nan 0.000 0.509 204 V N 2.459 122.251 119.914 -0.204 0.000 2.435 204 V HA 0.338 4.458 4.120 0.001 0.000 0.290 204 V C 0.218 176.236 176.094 -0.128 0.000 1.030 204 V CA -0.790 61.402 62.300 -0.180 0.000 0.881 204 V CB 1.550 33.258 31.823 -0.192 0.000 0.983 204 V HN 0.583 nan 8.190 nan 0.000 0.445 205 N N 2.307 120.941 118.700 -0.111 0.000 2.296 205 N HA 0.345 5.086 4.740 0.001 0.000 0.294 205 N C -1.472 174.014 175.510 -0.039 0.000 1.033 205 N CA -0.478 52.530 53.050 -0.070 0.000 0.839 205 N CB 1.765 40.212 38.487 -0.068 0.000 1.395 205 N HN 0.850 nan 8.380 nan 0.000 0.479 206 H N 2.609 121.599 119.070 -0.133 0.000 2.675 206 H HA 0.335 4.892 4.556 0.001 0.000 0.258 206 H C 0.528 175.812 175.328 -0.073 0.000 1.271 206 H CA -0.304 55.664 56.048 -0.134 0.000 1.462 206 H CB 0.507 30.184 29.762 -0.142 0.000 1.467 206 H HN 0.495 nan 8.280 nan 0.000 0.501 207 K N 2.904 123.157 120.400 -0.245 0.000 2.152 207 K HA -0.083 4.237 4.320 0.001 0.000 0.206 207 K C -0.986 175.442 176.600 -0.286 0.000 1.048 207 K CA 1.407 57.566 56.287 -0.212 0.000 0.933 207 K CB -0.557 31.858 32.500 -0.141 0.000 0.721 207 K HN 0.466 nan 8.250 nan 0.000 0.447 208 P HA -0.131 nan 4.420 nan 0.000 0.220 208 P C 0.954 178.121 177.300 -0.220 0.000 1.148 208 P CA 1.375 64.257 63.100 -0.363 0.000 0.803 208 P CB 0.144 31.588 31.700 -0.427 0.000 0.782 209 S N -2.878 112.681 115.700 -0.236 0.000 2.578 209 S HA 0.154 4.625 4.470 0.001 0.000 0.231 209 S C 0.452 175.061 174.600 0.014 0.000 0.994 209 S CA -0.305 57.912 58.200 0.029 0.000 0.956 209 S CB -1.135 62.227 63.200 0.271 0.000 0.870 209 S HN 0.021 nan 8.310 nan 0.000 0.494 210 N N 1.635 120.307 118.700 -0.047 0.000 2.735 210 N HA -0.152 4.589 4.740 0.001 0.000 0.248 210 N C -0.324 175.185 175.510 -0.003 0.000 1.083 210 N CA 1.163 54.196 53.050 -0.028 0.000 0.703 210 N CB -1.912 36.566 38.487 -0.015 0.000 1.005 210 N HN 0.814 nan 8.380 nan 0.000 0.550 211 T N -2.460 112.106 114.554 0.019 0.000 2.859 211 T HA 0.600 4.951 4.350 0.001 0.000 0.281 211 T C -0.354 174.347 174.700 0.001 0.000 1.005 211 T CA -0.822 61.293 62.100 0.026 0.000 1.025 211 T CB 2.777 71.682 68.868 0.061 0.000 0.977 211 T HN 0.272 nan 8.240 nan 0.000 0.458 212 K N 2.078 122.465 120.400 -0.020 0.000 2.565 212 K HA 0.590 4.910 4.320 0.001 0.000 0.249 212 K C -1.351 175.217 176.600 -0.053 0.000 0.958 212 K CA -0.898 55.364 56.287 -0.042 0.000 0.806 212 K CB 1.965 34.441 32.500 -0.041 0.000 1.194 212 K HN 0.768 nan 8.250 nan 0.000 0.434 213 V N -0.104 119.763 119.914 -0.078 0.000 2.735 213 V HA 0.640 4.761 4.120 0.001 0.000 0.310 213 V C -1.281 174.750 176.094 -0.105 0.000 1.061 213 V CA -0.711 61.538 62.300 -0.086 0.000 0.913 213 V CB 1.985 33.747 31.823 -0.103 0.000 1.005 213 V HN 0.727 nan 8.190 nan 0.000 0.428 214 D N 3.252 123.599 120.400 -0.088 0.000 2.492 214 D HA 0.437 5.077 4.640 0.001 0.000 0.248 214 D C -0.962 175.292 176.300 -0.078 0.000 1.101 214 D CA -0.332 53.611 54.000 -0.095 0.000 0.840 214 D CB 2.359 43.120 40.800 -0.066 0.000 1.209 214 D HN 0.551 nan 8.370 nan 0.000 0.524 215 K N 2.392 122.736 120.400 -0.094 0.000 2.413 215 K HA 0.196 4.516 4.320 0.001 0.000 0.257 215 K C -0.580 176.020 176.600 -0.000 0.000 0.946 215 K CA -0.612 55.646 56.287 -0.047 0.000 0.823 215 K CB 1.780 34.245 32.500 -0.059 0.000 1.109 215 K HN 0.296 nan 8.250 nan 0.000 0.427 216 K N 3.354 123.777 120.400 0.037 0.000 2.339 216 K HA 0.183 4.504 4.320 0.001 0.000 0.286 216 K C -0.746 175.929 176.600 0.125 0.000 1.050 216 K CA -0.412 55.925 56.287 0.085 0.000 0.956 216 K CB 0.790 33.328 32.500 0.063 0.000 0.990 216 K HN 0.234 nan 8.250 nan 0.000 0.475 217 V N 4.674 124.707 119.914 0.199 0.000 2.318 217 V HA 0.149 4.270 4.120 0.001 0.000 0.271 217 V C -0.337 175.867 176.094 0.184 0.000 1.030 217 V CA -0.663 61.764 62.300 0.212 0.000 0.844 217 V CB 0.867 32.873 31.823 0.306 0.000 1.015 217 V HN 0.772 nan 8.190 nan 0.000 0.460 218 E N 6.034 126.314 120.200 0.134 0.000 2.277 218 E HA 0.475 4.825 4.350 0.001 0.000 0.274 218 E C -2.221 174.436 176.600 0.096 0.000 1.022 218 E CA -1.526 54.940 56.400 0.109 0.000 0.853 218 E CB 0.919 30.668 29.700 0.082 0.000 1.086 218 E HN 0.458 nan 8.360 nan 0.000 0.397 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P CA 0.000 63.140 63.100 0.067 0.000 0.800 219 P CB 0.000 31.737 31.700 0.062 0.000 0.726