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 1ujc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQVFIMRHGD AALDAASDSV RPLTTNGCDE SRLMANWLKG QKVEIERVLV DATA SEQUENCE SPFLRAEQTL EEVGDCLNLP SSAEVLPELT PCGDVGLVSA YLQALTNEGV DATA SEQUENCE ASVLVISHLP LVGYLVAELC PGETPPMFTT SAIASVTLDE SGNGTFNWQM DATA SEQUENCE SPCNLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 Q N 3.155 122.908 119.800 -0.079 0.000 2.295 2 Q HA 0.496 4.838 4.340 0.004 0.000 0.259 2 Q C -1.091 174.722 176.000 -0.312 0.000 0.976 2 Q CA -0.080 55.580 55.803 -0.239 0.000 0.923 2 Q CB 1.546 30.174 28.738 -0.183 0.000 1.185 2 Q HN 0.568 nan 8.270 nan 0.000 0.410 3 V N 4.548 124.195 119.914 -0.445 0.000 2.448 3 V HA 0.432 4.554 4.120 0.004 0.000 0.295 3 V C -0.644 175.160 176.094 -0.484 0.000 1.025 3 V CA -0.631 61.489 62.300 -0.300 0.000 0.859 3 V CB 0.908 32.642 31.823 -0.148 0.000 0.988 3 V HN 0.532 nan 8.190 nan 0.000 0.431 4 F N 5.017 124.970 119.950 0.005 0.000 2.347 4 F HA 0.577 5.106 4.527 0.003 0.000 0.366 4 F C 0.231 176.051 175.800 0.034 0.000 1.107 4 F CA -0.469 57.544 58.000 0.022 0.000 1.058 4 F CB 1.124 40.167 39.000 0.071 0.000 1.236 4 F HN 0.260 nan 8.300 nan 0.000 0.456 5 I N 4.940 125.609 120.570 0.166 0.000 2.325 5 I HA 0.372 4.544 4.170 0.004 0.000 0.291 5 I C -0.218 175.978 176.117 0.132 0.000 1.019 5 I CA -0.265 61.088 61.300 0.088 0.000 1.302 5 I CB 1.305 39.323 38.000 0.030 0.000 1.401 5 I HN 0.612 nan 8.210 nan 0.000 0.485 6 M N 7.000 126.613 119.600 0.023 0.000 2.395 6 M HA 0.454 4.937 4.480 0.004 0.000 0.307 6 M C -0.738 175.475 176.300 -0.145 0.000 1.091 6 M CA -0.691 54.624 55.300 0.025 0.000 0.919 6 M CB 2.193 34.841 32.600 0.079 0.000 1.662 6 M HN 0.541 nan 8.290 nan 0.000 0.440 7 R N 2.801 123.205 120.500 -0.160 0.000 2.349 7 R HA 0.298 4.640 4.340 0.004 0.000 0.299 7 R C -0.631 175.523 176.300 -0.244 0.000 1.027 7 R CA -0.427 55.499 56.100 -0.290 0.000 0.958 7 R CB 0.581 30.719 30.300 -0.270 0.000 1.047 7 R HN 0.878 nan 8.270 nan 0.000 0.468 8 H N 1.413 120.377 119.070 -0.175 0.000 2.983 8 H HA 0.162 4.720 4.556 0.003 0.000 0.361 8 H C 0.401 175.699 175.328 -0.049 0.000 1.145 8 H CA 0.169 56.136 56.048 -0.135 0.000 1.404 8 H CB 0.269 29.898 29.762 -0.221 0.000 1.356 8 H HN 0.727 nan 8.280 nan 0.000 0.612 9 G N 0.421 109.313 108.800 0.154 0.000 2.616 9 G HA2 0.120 4.083 3.960 0.004 0.000 0.268 9 G HA3 0.120 4.083 3.960 0.004 0.000 0.268 9 G C -0.654 174.373 174.900 0.212 0.000 1.213 9 G CA -0.389 44.778 45.100 0.112 0.000 0.926 9 G HN 0.975 nan 8.290 nan 0.000 0.523 10 D N -0.546 119.921 120.400 0.111 0.000 2.583 10 D HA 0.359 5.002 4.640 0.004 0.000 0.232 10 D C 0.322 176.696 176.300 0.124 0.000 1.128 10 D CA 1.053 55.120 54.000 0.112 0.000 0.859 10 D CB 0.455 41.292 40.800 0.061 0.000 1.169 10 D HN 0.539 nan 8.370 nan 0.000 0.481 11 A N 2.956 125.853 122.820 0.129 0.000 2.413 11 A HA 0.749 5.071 4.320 0.004 0.000 0.307 11 A C -0.357 177.252 177.584 0.042 0.000 1.087 11 A CA -0.356 51.722 52.037 0.068 0.000 0.750 11 A CB 1.496 20.509 19.000 0.022 0.000 1.296 11 A HN 0.791 nan 8.150 nan 0.000 0.423 12 A N 0.760 123.591 122.820 0.018 0.000 2.540 12 A HA 0.379 4.701 4.320 0.004 0.000 0.239 12 A C 0.948 178.536 177.584 0.007 0.000 1.061 12 A CA -0.043 52.000 52.037 0.010 0.000 0.758 12 A CB -0.263 18.737 19.000 -0.001 0.000 0.991 12 A HN 0.968 nan 8.150 nan 0.000 0.502 13 L N 0.500 121.729 121.223 0.009 0.000 2.156 13 L HA -0.016 4.326 4.340 0.004 0.000 0.208 13 L C 0.528 177.395 176.870 -0.006 0.000 1.095 13 L CA 0.928 55.773 54.840 0.007 0.000 0.770 13 L CB -0.082 41.983 42.059 0.011 0.000 0.914 13 L HN 0.742 nan 8.230 nan 0.000 0.439 14 D N -0.779 119.616 120.400 -0.009 0.000 2.256 14 D HA 0.674 5.316 4.640 0.004 0.000 0.246 14 D C -0.759 175.526 176.300 -0.024 0.000 1.042 14 D CA -0.013 53.977 54.000 -0.017 0.000 0.841 14 D CB 1.850 42.643 40.800 -0.012 0.000 1.223 14 D HN 0.134 nan 8.370 nan 0.000 0.470 15 A N 1.437 124.237 122.820 -0.034 0.000 2.564 15 A HA 0.636 4.959 4.320 0.004 0.000 0.291 15 A C 0.579 178.136 177.584 -0.046 0.000 1.102 15 A CA -0.027 51.986 52.037 -0.041 0.000 0.660 15 A CB 0.409 19.375 19.000 -0.056 0.000 1.283 15 A HN 0.511 nan 8.150 nan 0.000 0.430 16 A N 0.065 122.857 122.820 -0.047 0.000 1.986 16 A HA 0.295 4.617 4.320 0.004 0.000 0.220 16 A C 1.224 178.773 177.584 -0.058 0.000 1.171 16 A CA 2.683 54.692 52.037 -0.046 0.000 0.640 16 A CB -0.736 18.237 19.000 -0.044 0.000 0.811 16 A HN 2.541 nan 8.150 nan 0.000 0.451 17 S N -3.479 112.173 115.700 -0.081 0.000 2.611 17 S HA 0.375 4.847 4.470 0.004 0.000 0.268 17 S C 0.002 174.512 174.600 -0.149 0.000 1.156 17 S CA 0.148 58.285 58.200 -0.105 0.000 0.817 17 S CB 0.681 63.813 63.200 -0.113 0.000 1.122 17 S HN 0.162 nan 8.310 nan 0.000 0.466 18 D N 1.687 121.979 120.400 -0.180 0.000 2.092 18 D HA -0.168 4.474 4.640 0.004 0.000 0.193 18 D C 2.170 178.223 176.300 -0.411 0.000 0.994 18 D CA 2.694 56.553 54.000 -0.235 0.000 0.828 18 D CB -0.229 40.445 40.800 -0.209 0.000 0.963 18 D HN 0.663 nan 8.370 nan 0.000 0.450 19 S N -0.458 114.835 115.700 -0.678 0.000 2.440 19 S HA -0.188 4.285 4.470 0.004 0.000 0.240 19 S C 1.877 176.201 174.600 -0.461 0.000 1.014 19 S CA 1.441 58.993 58.200 -1.081 0.000 0.980 19 S CB -0.753 61.819 63.200 -1.047 0.000 0.775 19 S HN 0.323 nan 8.310 nan 0.000 0.499 20 V N -1.941 117.809 119.914 -0.273 0.000 3.444 20 V HA 0.425 4.547 4.120 0.004 0.000 0.308 20 V C 0.496 176.528 176.094 -0.103 0.000 1.371 20 V CA -0.836 61.378 62.300 -0.143 0.000 1.141 20 V CB -1.104 30.657 31.823 -0.104 0.000 1.037 20 V HN 0.225 nan 8.190 nan 0.000 0.433 21 R N 3.230 123.659 120.500 -0.120 0.000 2.458 21 R HA 0.284 4.626 4.340 0.004 0.000 0.303 21 R C -2.148 174.117 176.300 -0.059 0.000 1.013 21 R CA -0.974 55.078 56.100 -0.079 0.000 1.026 21 R CB 0.289 30.540 30.300 -0.080 0.000 0.948 21 R HN 0.406 nan 8.270 nan 0.000 0.417 22 P HA 0.074 nan 4.420 nan 0.000 0.279 22 P C -0.692 176.602 177.300 -0.011 0.000 1.276 22 P CA -0.620 62.468 63.100 -0.021 0.000 0.801 22 P CB 0.740 32.432 31.700 -0.013 0.000 1.127 23 L N 0.935 122.159 121.223 0.002 0.000 2.418 23 L HA 0.298 4.640 4.340 0.004 0.000 0.265 23 L C 1.176 178.059 176.870 0.022 0.000 1.143 23 L CA 0.380 55.233 54.840 0.022 0.000 0.809 23 L CB 0.288 42.366 42.059 0.031 0.000 1.124 23 L HN 0.553 nan 8.230 nan 0.000 0.456 24 T N -1.186 113.387 114.554 0.032 0.000 2.847 24 T HA 0.220 4.573 4.350 0.004 0.000 0.279 24 T C 1.198 175.912 174.700 0.024 0.000 0.984 24 T CA -0.097 62.018 62.100 0.025 0.000 0.988 24 T CB 0.695 69.580 68.868 0.028 0.000 1.040 24 T HN 0.620 nan 8.240 nan 0.000 0.528 25 T N 1.273 115.838 114.554 0.019 0.000 2.684 25 T HA -0.160 4.192 4.350 0.004 0.000 0.267 25 T C 1.985 176.697 174.700 0.020 0.000 1.036 25 T CA 2.055 64.166 62.100 0.017 0.000 1.148 25 T CB -0.695 68.180 68.868 0.013 0.000 0.863 25 T HN 0.821 nan 8.240 nan 0.000 0.436 26 N N 0.883 119.596 118.700 0.020 0.000 2.120 26 N HA -0.048 4.694 4.740 0.004 0.000 0.188 26 N C 2.082 177.608 175.510 0.026 0.000 1.024 26 N CA 1.713 54.775 53.050 0.020 0.000 0.852 26 N CB -0.713 37.785 38.487 0.019 0.000 1.003 26 N HN 0.338 nan 8.380 nan 0.000 0.424 27 G N -0.321 108.499 108.800 0.034 0.000 2.442 27 G HA2 -0.259 3.703 3.960 0.004 0.000 0.219 27 G HA3 -0.259 3.703 3.960 0.004 0.000 0.219 27 G C 1.722 176.647 174.900 0.042 0.000 1.141 27 G CA 1.081 46.208 45.100 0.046 0.000 0.763 27 G HN 0.486 nan 8.290 nan 0.000 0.554 28 C N 0.521 119.841 119.300 0.034 0.000 2.476 28 C HA 0.016 4.478 4.460 0.004 0.000 0.278 28 C C 2.616 177.623 174.990 0.028 0.000 1.274 28 C CA 0.749 59.785 59.018 0.030 0.000 1.713 28 C CB -0.524 27.230 27.740 0.024 0.000 2.039 28 C HN 0.467 nan 8.230 nan 0.000 0.484 29 D N 0.880 121.294 120.400 0.024 0.000 2.106 29 D HA -0.150 4.492 4.640 0.004 0.000 0.191 29 D C 2.010 178.325 176.300 0.025 0.000 0.997 29 D CA 1.403 55.416 54.000 0.022 0.000 0.834 29 D CB -0.600 40.211 40.800 0.018 0.000 0.956 29 D HN 0.638 nan 8.370 nan 0.000 0.448 30 E N 0.500 120.714 120.200 0.024 0.000 2.150 30 E HA -0.071 4.281 4.350 0.004 0.000 0.193 30 E C 2.199 178.818 176.600 0.032 0.000 0.985 30 E CA 0.565 56.978 56.400 0.022 0.000 0.814 30 E CB -0.000 29.709 29.700 0.016 0.000 0.752 30 E HN 0.059 nan 8.360 nan 0.000 0.466 31 S N 0.528 116.250 115.700 0.037 0.000 2.383 31 S HA -0.077 4.395 4.470 0.004 0.000 0.227 31 S C 1.837 176.467 174.600 0.049 0.000 1.026 31 S CA 0.732 58.959 58.200 0.045 0.000 0.981 31 S CB -0.028 63.199 63.200 0.044 0.000 0.818 31 S HN 0.204 nan 8.310 nan 0.000 0.472 32 R N 0.229 120.755 120.500 0.042 0.000 2.115 32 R HA 0.028 4.371 4.340 0.004 0.000 0.226 32 R C 2.211 178.544 176.300 0.055 0.000 1.100 32 R CA 0.727 56.853 56.100 0.042 0.000 0.980 32 R CB -0.456 29.864 30.300 0.032 0.000 0.875 32 R HN 0.269 nan 8.270 nan 0.000 0.445 33 L N 0.721 121.976 121.223 0.053 0.000 2.017 33 L HA -0.176 4.166 4.340 0.004 0.000 0.208 33 L C 2.142 179.077 176.870 0.109 0.000 1.073 33 L CA 1.804 56.683 54.840 0.064 0.000 0.745 33 L CB -0.288 41.793 42.059 0.037 0.000 0.894 33 L HN 0.117 nan 8.230 nan 0.000 0.432 34 M N -1.042 118.619 119.600 0.102 0.000 2.175 34 M HA -0.090 4.392 4.480 0.004 0.000 0.264 34 M C 2.386 178.816 176.300 0.216 0.000 1.063 34 M CA 1.578 56.977 55.300 0.165 0.000 1.119 34 M CB -1.601 31.071 32.600 0.121 0.000 1.377 34 M HN 0.419 nan 8.290 nan 0.000 0.415 35 A N 1.024 123.921 122.820 0.128 0.000 1.877 35 A HA -0.178 4.144 4.320 0.004 0.000 0.216 35 A C 2.028 179.657 177.584 0.074 0.000 1.186 35 A CA 1.762 53.850 52.037 0.085 0.000 0.620 35 A CB -0.754 18.276 19.000 0.050 0.000 0.822 35 A HN 0.482 nan 8.150 nan 0.000 0.443 36 N N -1.527 117.224 118.700 0.086 0.000 2.188 36 N HA -0.183 4.559 4.740 0.004 0.000 0.184 36 N C 1.466 177.021 175.510 0.075 0.000 1.018 36 N CA 1.486 54.572 53.050 0.061 0.000 0.858 36 N CB -0.500 38.024 38.487 0.062 0.000 0.989 36 N HN 0.790 nan 8.380 nan 0.000 0.426 37 W N 2.161 123.447 121.300 -0.024 0.000 2.355 37 W HA -0.019 4.644 4.660 0.004 0.000 0.309 37 W C 1.976 178.470 176.519 -0.041 0.000 1.206 37 W CA 0.936 58.261 57.345 -0.034 0.000 1.284 37 W CB -0.522 28.921 29.460 -0.029 0.000 1.145 37 W HN -0.049 nan 8.180 nan 0.000 0.502 38 L N 0.822 122.021 121.223 -0.039 0.000 2.046 38 L HA -0.251 4.091 4.340 0.004 0.000 0.208 38 L C 2.668 179.366 176.870 -0.287 0.000 1.077 38 L CA 2.002 56.688 54.840 -0.258 0.000 0.747 38 L CB -0.989 41.012 42.059 -0.097 0.000 0.896 38 L HN 0.010 nan 8.230 nan 0.000 0.432 39 K N 0.350 120.650 120.400 -0.167 0.000 2.057 39 K HA -0.160 4.162 4.320 0.004 0.000 0.207 39 K C 1.937 178.432 176.600 -0.175 0.000 1.049 39 K CA 1.512 57.717 56.287 -0.136 0.000 0.931 39 K CB -0.293 32.163 32.500 -0.073 0.000 0.714 39 K HN 0.327 nan 8.250 nan 0.000 0.440 40 G N 0.173 108.838 108.800 -0.225 0.000 2.509 40 G HA2 -0.167 3.796 3.960 0.004 0.000 0.218 40 G HA3 -0.167 3.796 3.960 0.004 0.000 0.218 40 G C 1.156 175.863 174.900 -0.323 0.000 1.124 40 G CA 0.070 45.028 45.100 -0.238 0.000 0.776 40 G HN 0.298 nan 8.290 nan 0.000 0.547 41 Q N -0.272 119.253 119.800 -0.459 0.000 2.365 41 Q HA 0.102 4.445 4.340 0.004 0.000 0.203 41 Q C 0.404 176.266 176.000 -0.228 0.000 0.929 41 Q CA 0.079 55.618 55.803 -0.440 0.000 0.948 41 Q CB 0.409 28.733 28.738 -0.690 0.000 1.043 41 Q HN 0.219 nan 8.270 nan 0.000 0.505 42 K N -0.736 119.557 120.400 -0.178 0.000 3.117 42 K HA -0.116 4.206 4.320 0.004 0.000 0.269 42 K C -0.862 175.692 176.600 -0.076 0.000 1.098 42 K CA 0.215 56.441 56.287 -0.101 0.000 0.785 42 K CB -2.306 30.153 32.500 -0.068 0.000 1.242 42 K HN 0.011 nan 8.250 nan 0.000 0.491 43 V N 1.078 120.918 119.914 -0.123 0.000 2.461 43 V HA 0.181 4.303 4.120 0.004 0.000 0.275 43 V C 0.638 176.679 176.094 -0.088 0.000 1.047 43 V CA -0.216 62.013 62.300 -0.119 0.000 0.955 43 V CB 1.302 32.944 31.823 -0.302 0.000 0.988 43 V HN 0.207 nan 8.190 nan 0.000 0.471 44 E N 5.332 125.519 120.200 -0.021 0.000 2.141 44 E HA 0.424 4.776 4.350 0.004 0.000 0.259 44 E C -1.089 175.529 176.600 0.030 0.000 0.883 44 E CA -0.673 55.726 56.400 -0.002 0.000 0.744 44 E CB 1.674 31.385 29.700 0.018 0.000 1.150 44 E HN 0.414 nan 8.360 nan 0.000 0.420 45 I N 3.020 123.595 120.570 0.008 0.000 2.337 45 I HA 0.029 4.201 4.170 0.004 0.000 0.291 45 I C 1.366 177.515 176.117 0.053 0.000 1.046 45 I CA 0.422 61.749 61.300 0.047 0.000 1.324 45 I CB 0.913 38.924 38.000 0.019 0.000 1.409 45 I HN 0.752 nan 8.210 nan 0.000 0.494 46 E N 5.926 126.171 120.200 0.074 0.000 2.140 46 E HA 0.045 4.397 4.350 0.004 0.000 0.191 46 E C 0.167 176.802 176.600 0.059 0.000 0.973 46 E CA 0.539 56.974 56.400 0.059 0.000 0.829 46 E CB 0.651 30.387 29.700 0.059 0.000 0.781 46 E HN 0.434 nan 8.360 nan 0.000 0.466 47 R N 0.043 120.588 120.500 0.075 0.000 2.771 47 R HA 0.483 4.825 4.340 0.004 0.000 0.274 47 R C -1.312 175.036 176.300 0.080 0.000 0.987 47 R CA -0.840 55.306 56.100 0.076 0.000 0.908 47 R CB 2.246 32.599 30.300 0.088 0.000 1.213 47 R HN -0.109 nan 8.270 nan 0.000 0.468 48 V N 3.504 123.458 119.914 0.067 0.000 2.577 48 V HA 0.515 4.638 4.120 0.004 0.000 0.303 48 V C -0.472 175.643 176.094 0.036 0.000 1.042 48 V CA -0.781 61.550 62.300 0.053 0.000 0.872 48 V CB 2.230 34.076 31.823 0.039 0.000 0.998 48 V HN 0.464 nan 8.190 nan 0.000 0.423 49 L N 5.280 126.511 121.223 0.012 0.000 2.333 49 L HA 0.821 5.163 4.340 0.004 0.000 0.280 49 L C -0.668 176.171 176.870 -0.052 0.000 1.004 49 L CA -0.785 54.026 54.840 -0.047 0.000 0.820 49 L CB 1.950 43.950 42.059 -0.099 0.000 1.247 49 L HN 0.465 nan 8.230 nan 0.000 0.416 50 V N 1.873 121.751 119.914 -0.060 0.000 3.007 50 V HA 0.498 4.620 4.120 0.004 0.000 0.311 50 V C -0.114 175.947 176.094 -0.056 0.000 1.120 50 V CA -0.355 61.917 62.300 -0.047 0.000 0.980 50 V CB 2.621 34.434 31.823 -0.018 0.000 1.033 50 V HN 0.842 nan 8.190 nan 0.000 0.429 51 S N 4.947 120.622 115.700 -0.040 0.000 2.572 51 S HA 0.370 4.843 4.470 0.004 0.000 0.279 51 S C -1.790 172.810 174.600 -0.000 0.000 1.341 51 S CA -0.379 57.799 58.200 -0.036 0.000 1.043 51 S CB 1.309 64.579 63.200 0.116 0.000 0.887 51 S HN 0.723 nan 8.310 nan 0.000 0.516 52 P HA 0.095 nan 4.420 nan 0.000 0.233 52 P C -0.317 177.146 177.300 0.271 0.000 1.167 52 P CA 0.426 63.569 63.100 0.073 0.000 0.770 52 P CB 0.023 31.750 31.700 0.045 0.000 0.837 53 F N -0.234 119.756 119.950 0.066 0.000 2.484 53 F HA 0.067 4.596 4.527 0.003 0.000 0.360 53 F C 2.022 177.843 175.800 0.034 0.000 1.101 53 F CA -1.153 56.882 58.000 0.057 0.000 1.251 53 F CB -0.454 38.614 39.000 0.114 0.000 1.132 53 F HN -0.190 nan 8.300 nan 0.000 0.570 54 L N 3.123 124.443 121.223 0.163 0.000 2.051 54 L HA -0.304 4.038 4.340 0.004 0.000 0.214 54 L C 2.536 179.430 176.870 0.040 0.000 1.076 54 L CA 1.855 56.734 54.840 0.065 0.000 0.758 54 L CB -0.488 41.575 42.059 0.006 0.000 0.890 54 L HN 0.623 nan 8.230 nan 0.000 0.433 55 R N 0.242 120.751 120.500 0.015 0.000 2.120 55 R HA -0.096 4.247 4.340 0.004 0.000 0.234 55 R C 2.203 178.475 176.300 -0.046 0.000 1.123 55 R CA 1.220 57.277 56.100 -0.072 0.000 0.975 55 R CB -0.602 29.525 30.300 -0.289 0.000 0.866 55 R HN 0.278 nan 8.270 nan 0.000 0.446 56 A N 2.068 124.876 122.820 -0.021 0.000 1.854 56 A HA -0.116 4.207 4.320 0.004 0.000 0.214 56 A C 1.984 179.572 177.584 0.006 0.000 1.192 56 A CA 1.189 53.201 52.037 -0.042 0.000 0.611 56 A CB -0.301 18.659 19.000 -0.068 0.000 0.832 56 A HN 0.450 nan 8.150 nan 0.000 0.442 57 E N -0.550 119.669 120.200 0.032 0.000 2.118 57 E HA -0.261 4.091 4.350 0.004 0.000 0.195 57 E C 2.215 178.829 176.600 0.023 0.000 0.992 57 E CA 1.355 57.772 56.400 0.029 0.000 0.804 57 E CB -0.175 29.549 29.700 0.040 0.000 0.741 57 E HN 0.755 nan 8.360 nan 0.000 0.458 58 Q N 0.231 120.045 119.800 0.023 0.000 2.119 58 Q HA -0.126 4.217 4.340 0.004 0.000 0.201 58 Q C 1.972 177.987 176.000 0.025 0.000 0.972 58 Q CA 1.445 57.261 55.803 0.021 0.000 0.847 58 Q CB 0.131 28.880 28.738 0.018 0.000 0.903 58 Q HN 0.192 nan 8.270 nan 0.000 0.433 59 T N 1.610 116.181 114.554 0.030 0.000 2.746 59 T HA -0.148 4.205 4.350 0.004 0.000 0.267 59 T C 1.697 176.414 174.700 0.028 0.000 1.039 59 T CA 0.882 63.004 62.100 0.037 0.000 1.142 59 T CB -0.200 68.696 68.868 0.047 0.000 0.866 59 T HN 0.289 nan 8.240 nan 0.000 0.444 60 L N 0.813 122.049 121.223 0.022 0.000 2.017 60 L HA -0.155 4.187 4.340 0.004 0.000 0.208 60 L C 2.544 179.426 176.870 0.020 0.000 1.073 60 L CA 1.805 56.657 54.840 0.020 0.000 0.745 60 L CB -0.392 41.676 42.059 0.016 0.000 0.894 60 L HN 0.390 nan 8.230 nan 0.000 0.432 61 E N -0.372 119.840 120.200 0.020 0.000 2.033 61 E HA -0.265 4.087 4.350 0.004 0.000 0.199 61 E C 2.015 178.626 176.600 0.019 0.000 1.011 61 E CA 1.500 57.910 56.400 0.018 0.000 0.815 61 E CB -0.127 29.584 29.700 0.017 0.000 0.755 61 E HN 0.478 nan 8.360 nan 0.000 0.451 62 E N 0.550 120.763 120.200 0.021 0.000 2.070 62 E HA -0.178 4.174 4.350 0.004 0.000 0.197 62 E C 2.371 178.985 176.600 0.024 0.000 1.004 62 E CA 0.921 57.335 56.400 0.023 0.000 0.805 62 E CB -0.373 29.344 29.700 0.027 0.000 0.744 62 E HN 0.135 nan 8.360 nan 0.000 0.451 63 V N 0.931 120.861 119.914 0.026 0.000 2.295 63 V HA -0.189 3.933 4.120 0.004 0.000 0.246 63 V C 2.429 178.534 176.094 0.017 0.000 1.049 63 V CA 1.999 64.314 62.300 0.026 0.000 1.024 63 V CB -1.075 30.765 31.823 0.029 0.000 0.648 63 V HN 0.359 nan 8.190 nan 0.000 0.447 64 G N -0.678 108.132 108.800 0.015 0.000 2.479 64 G HA2 -0.243 3.719 3.960 0.004 0.000 0.220 64 G HA3 -0.243 3.719 3.960 0.004 0.000 0.220 64 G C 1.141 176.046 174.900 0.010 0.000 1.115 64 G CA 0.941 46.048 45.100 0.011 0.000 0.757 64 G HN 0.503 nan 8.290 nan 0.000 0.560 65 D N -0.782 119.626 120.400 0.012 0.000 2.277 65 D HA 0.014 4.656 4.640 0.004 0.000 0.208 65 D C 2.101 178.407 176.300 0.009 0.000 0.962 65 D CA 0.507 54.514 54.000 0.011 0.000 0.865 65 D CB 0.087 40.894 40.800 0.013 0.000 0.939 65 D HN 0.369 nan 8.370 nan 0.000 0.510 66 C N -0.541 118.766 119.300 0.010 0.000 3.097 66 C HA 0.383 4.845 4.460 0.004 0.000 0.335 66 C C 0.481 175.471 174.990 -0.000 0.000 1.283 66 C CA -0.638 58.385 59.018 0.008 0.000 1.778 66 C CB 0.236 27.987 27.740 0.017 0.000 2.365 66 C HN 0.111 nan 8.230 nan 0.000 0.627 67 L N 1.999 123.220 121.223 -0.003 0.000 2.365 67 L HA 0.536 4.878 4.340 0.004 0.000 0.273 67 L C -1.017 175.845 176.870 -0.013 0.000 1.000 67 L CA -0.176 54.655 54.840 -0.016 0.000 0.819 67 L CB 0.795 42.839 42.059 -0.024 0.000 1.284 67 L HN 0.087 nan 8.230 nan 0.000 0.418 68 N N 6.003 124.693 118.700 -0.017 0.000 2.427 68 N HA 0.238 4.980 4.740 0.004 0.000 0.269 68 N C -0.841 174.665 175.510 -0.007 0.000 1.235 68 N CA 0.332 53.376 53.050 -0.009 0.000 0.934 68 N CB 0.278 38.759 38.487 -0.010 0.000 1.121 68 N HN 0.519 nan 8.380 nan 0.000 0.480 69 L N 2.719 123.943 121.223 0.001 0.000 2.303 69 L HA 0.552 4.894 4.340 0.004 0.000 0.266 69 L C -1.837 175.041 176.870 0.013 0.000 1.011 69 L CA -2.056 52.788 54.840 0.007 0.000 0.818 69 L CB 1.228 43.293 42.059 0.010 0.000 1.326 69 L HN 0.203 nan 8.230 nan 0.000 0.435 70 P HA 0.014 nan 4.420 nan 0.000 0.268 70 P C 0.452 177.763 177.300 0.019 0.000 1.208 70 P CA 0.042 63.155 63.100 0.021 0.000 0.777 70 P CB 0.773 32.491 31.700 0.029 0.000 0.875 71 S N 0.743 116.453 115.700 0.018 0.000 2.368 71 S HA -0.063 4.410 4.470 0.004 0.000 0.225 71 S C 0.883 175.494 174.600 0.018 0.000 1.030 71 S CA 1.294 59.503 58.200 0.016 0.000 0.999 71 S CB -0.174 63.035 63.200 0.015 0.000 0.844 71 S HN 0.535 nan 8.310 nan 0.000 0.459 72 S N 0.054 115.768 115.700 0.022 0.000 2.722 72 S HA 0.843 5.315 4.470 0.004 0.000 0.292 72 S C -0.458 174.159 174.600 0.028 0.000 1.135 72 S CA -0.298 57.917 58.200 0.025 0.000 1.003 72 S CB 1.707 64.924 63.200 0.027 0.000 1.067 72 S HN 0.657 nan 8.310 nan 0.000 0.546 73 A N 0.912 123.749 122.820 0.029 0.000 2.572 73 A HA 0.677 4.999 4.320 0.004 0.000 0.295 73 A C -1.576 176.026 177.584 0.029 0.000 1.072 73 A CA -0.826 51.228 52.037 0.029 0.000 0.691 73 A CB 1.111 20.123 19.000 0.021 0.000 1.291 73 A HN 0.713 nan 8.150 nan 0.000 0.404 74 E N 0.794 121.011 120.200 0.029 0.000 2.092 74 E HA 0.456 4.809 4.350 0.004 0.000 0.271 74 E C -1.021 175.565 176.600 -0.023 0.000 0.919 74 E CA -0.551 55.864 56.400 0.025 0.000 0.760 74 E CB 1.924 31.667 29.700 0.071 0.000 1.106 74 E HN 0.345 nan 8.360 nan 0.000 0.408 75 V N 5.083 124.987 119.914 -0.017 0.000 2.405 75 V HA 0.111 4.234 4.120 0.004 0.000 0.264 75 V C -0.438 175.616 176.094 -0.067 0.000 1.048 75 V CA -0.392 61.888 62.300 -0.034 0.000 0.966 75 V CB -0.003 31.816 31.823 -0.007 0.000 1.015 75 V HN 0.499 nan 8.190 nan 0.000 0.477 76 L N 8.690 129.840 121.223 -0.121 0.000 2.287 76 L HA 0.457 4.799 4.340 0.004 0.000 0.287 76 L C -1.565 175.221 176.870 -0.140 0.000 1.022 76 L CA -1.616 53.123 54.840 -0.168 0.000 0.814 76 L CB 1.518 43.394 42.059 -0.306 0.000 1.217 76 L HN 0.317 nan 8.230 nan 0.000 0.420 77 P HA -0.095 nan 4.420 nan 0.000 0.220 77 P C 0.623 177.839 177.300 -0.139 0.000 1.148 77 P CA 0.880 63.914 63.100 -0.110 0.000 0.803 77 P CB 0.375 32.038 31.700 -0.061 0.000 0.782 78 E N -0.895 119.229 120.200 -0.128 0.000 2.494 78 E HA 0.071 4.423 4.350 0.004 0.000 0.193 78 E C 1.338 177.859 176.600 -0.132 0.000 1.074 78 E CA 0.341 56.671 56.400 -0.116 0.000 0.867 78 E CB -0.320 29.327 29.700 -0.088 0.000 0.924 78 E HN 0.394 nan 8.360 nan 0.000 0.502 79 L N 0.934 122.061 121.223 -0.160 0.000 2.607 79 L HA 0.053 4.396 4.340 0.004 0.000 0.228 79 L C 1.079 177.859 176.870 -0.149 0.000 1.123 79 L CA 0.003 54.764 54.840 -0.131 0.000 0.890 79 L CB -0.049 41.938 42.059 -0.120 0.000 1.103 79 L HN 0.014 nan 8.230 nan 0.000 0.468 80 T N -3.618 110.743 114.554 -0.322 0.000 2.748 80 T HA 0.101 4.454 4.350 0.004 0.000 0.304 80 T C -1.617 172.843 174.700 -0.401 0.000 1.041 80 T CA -1.312 60.396 62.100 -0.653 0.000 1.033 80 T CB 0.594 68.991 68.868 -0.785 0.000 0.995 80 T HN -0.175 nan 8.240 nan 0.000 0.536 81 P HA -0.056 nan 4.420 nan 0.000 0.217 81 P C 0.907 178.170 177.300 -0.063 0.000 1.151 81 P CA 1.041 64.034 63.100 -0.178 0.000 0.849 81 P CB -0.173 31.459 31.700 -0.112 0.000 0.787 82 C N -1.786 117.468 119.300 -0.077 0.000 2.693 82 C HA 0.398 4.860 4.460 0.004 0.000 0.286 82 C C 1.544 176.508 174.990 -0.044 0.000 1.277 82 C CA -0.757 58.243 59.018 -0.029 0.000 1.705 82 C CB -1.515 26.215 27.740 -0.016 0.000 1.879 82 C HN 0.196 nan 8.230 nan 0.000 0.607 83 G N 0.871 109.627 108.800 -0.073 0.000 2.562 83 G HA2 0.112 4.075 3.960 0.004 0.000 0.233 83 G HA3 0.112 4.075 3.960 0.004 0.000 0.233 83 G C -0.261 174.616 174.900 -0.039 0.000 1.266 83 G CA 0.138 45.195 45.100 -0.071 0.000 0.852 83 G HN 0.449 nan 8.290 nan 0.000 0.581 84 D N 1.431 121.807 120.400 -0.040 0.000 2.374 84 D HA 0.024 4.666 4.640 0.004 0.000 0.240 84 D C 1.476 177.762 176.300 -0.023 0.000 1.229 84 D CA -0.402 53.580 54.000 -0.031 0.000 0.895 84 D CB 1.367 42.151 40.800 -0.027 0.000 1.046 84 D HN 0.026 nan 8.370 nan 0.000 0.498 85 V N 4.684 124.589 119.914 -0.016 0.000 2.568 85 V HA -0.168 3.955 4.120 0.004 0.000 0.253 85 V C 2.021 178.111 176.094 -0.006 0.000 1.072 85 V CA 2.494 64.792 62.300 -0.003 0.000 1.084 85 V CB -0.236 31.598 31.823 0.018 0.000 0.676 85 V HN 0.714 nan 8.190 nan 0.000 0.469 86 G N -0.551 108.242 108.800 -0.012 0.000 2.402 86 G HA2 -0.190 3.772 3.960 0.004 0.000 0.216 86 G HA3 -0.190 3.772 3.960 0.004 0.000 0.216 86 G C 1.487 176.392 174.900 0.009 0.000 1.162 86 G CA 1.029 46.126 45.100 -0.005 0.000 0.777 86 G HN 0.522 nan 8.290 nan 0.000 0.539 87 L N 0.325 121.554 121.223 0.010 0.000 2.141 87 L HA -0.039 4.303 4.340 0.004 0.000 0.209 87 L C 2.949 179.853 176.870 0.056 0.000 1.094 87 L CA 0.222 55.082 54.840 0.033 0.000 0.763 87 L CB -0.371 41.702 42.059 0.022 0.000 0.908 87 L HN 0.080 nan 8.230 nan 0.000 0.437 88 V N -0.925 118.999 119.914 0.016 0.000 2.307 88 V HA -0.289 3.834 4.120 0.004 0.000 0.245 88 V C 2.708 178.835 176.094 0.054 0.000 1.045 88 V CA 1.994 64.298 62.300 0.006 0.000 1.024 88 V CB -0.432 31.370 31.823 -0.035 0.000 0.651 88 V HN 0.488 nan 8.190 nan 0.000 0.449 89 S N 0.280 116.000 115.700 0.033 0.000 2.359 89 S HA -0.231 4.241 4.470 0.004 0.000 0.224 89 S C 2.108 176.738 174.600 0.049 0.000 1.035 89 S CA 1.891 60.109 58.200 0.031 0.000 1.018 89 S CB -0.381 62.826 63.200 0.012 0.000 0.876 89 S HN 0.613 nan 8.310 nan 0.000 0.448 90 A N -0.361 122.492 122.820 0.056 0.000 1.930 90 A HA -0.008 4.314 4.320 0.004 0.000 0.217 90 A C 2.030 179.659 177.584 0.076 0.000 1.175 90 A CA 1.487 53.554 52.037 0.050 0.000 0.627 90 A CB -1.133 17.890 19.000 0.039 0.000 0.815 90 A HN 0.764 nan 8.150 nan 0.000 0.443 91 Y N 0.199 120.491 120.300 -0.014 0.000 2.181 91 Y HA -0.151 4.401 4.550 0.002 0.000 0.288 91 Y C 2.042 177.936 175.900 -0.011 0.000 1.146 91 Y CA 1.847 59.940 58.100 -0.011 0.000 1.164 91 Y CB -0.150 38.303 38.460 -0.012 0.000 0.982 91 Y HN 0.226 nan 8.280 nan 0.000 0.515 92 L N -0.010 121.343 121.223 0.218 0.000 2.083 92 L HA -0.260 4.082 4.340 0.004 0.000 0.209 92 L C 2.616 179.512 176.870 0.043 0.000 1.083 92 L CA 1.832 56.747 54.840 0.125 0.000 0.752 92 L CB -0.553 41.552 42.059 0.078 0.000 0.899 92 L HN 0.327 nan 8.230 nan 0.000 0.433 93 Q N -0.077 119.737 119.800 0.024 0.000 2.124 93 Q HA -0.216 4.126 4.340 0.004 0.000 0.202 93 Q C 2.238 178.223 176.000 -0.025 0.000 0.977 93 Q CA 1.603 57.405 55.803 -0.002 0.000 0.850 93 Q CB -0.033 28.703 28.738 -0.002 0.000 0.901 93 Q HN 0.499 nan 8.270 nan 0.000 0.429 94 A N 1.094 123.882 122.820 -0.052 0.000 1.851 94 A HA -0.192 4.131 4.320 0.004 0.000 0.216 94 A C 2.070 179.598 177.584 -0.092 0.000 1.195 94 A CA 1.541 53.519 52.037 -0.098 0.000 0.622 94 A CB -0.965 17.921 19.000 -0.191 0.000 0.831 94 A HN 0.476 nan 8.150 nan 0.000 0.444 95 L N -0.658 120.507 121.223 -0.095 0.000 2.079 95 L HA -0.196 4.146 4.340 0.004 0.000 0.210 95 L C 2.777 179.633 176.870 -0.022 0.000 1.081 95 L CA 1.800 56.608 54.840 -0.054 0.000 0.752 95 L CB -1.157 40.901 42.059 -0.002 0.000 0.896 95 L HN 0.383 nan 8.230 nan 0.000 0.433 96 T N -0.529 114.017 114.554 -0.015 0.000 2.684 96 T HA -0.153 4.199 4.350 0.004 0.000 0.267 96 T C 1.699 176.390 174.700 -0.014 0.000 1.036 96 T CA 1.373 63.467 62.100 -0.010 0.000 1.148 96 T CB -0.234 68.628 68.868 -0.009 0.000 0.863 96 T HN 0.348 nan 8.240 nan 0.000 0.436 97 N N 0.778 119.464 118.700 -0.022 0.000 2.459 97 N HA -0.058 4.685 4.740 0.004 0.000 0.181 97 N C 1.842 177.338 175.510 -0.023 0.000 1.046 97 N CA 0.529 53.566 53.050 -0.022 0.000 0.904 97 N CB -0.045 38.426 38.487 -0.026 0.000 0.964 97 N HN 0.604 nan 8.380 nan 0.000 0.444 98 E N 0.101 120.283 120.200 -0.029 0.000 2.285 98 E HA -0.054 4.299 4.350 0.004 0.000 0.194 98 E C 0.928 177.519 176.600 -0.015 0.000 0.997 98 E CA 0.863 57.247 56.400 -0.028 0.000 0.845 98 E CB 0.146 29.823 29.700 -0.040 0.000 0.782 98 E HN 0.335 nan 8.360 nan 0.000 0.491 99 G N 0.092 108.887 108.800 -0.009 0.000 2.211 99 G HA2 -0.225 3.737 3.960 0.004 0.000 0.201 99 G HA3 -0.225 3.737 3.960 0.004 0.000 0.201 99 G C 0.191 175.095 174.900 0.007 0.000 0.997 99 G CA 0.049 45.148 45.100 -0.001 0.000 0.652 99 G HN 0.181 nan 8.290 nan 0.000 0.500 100 V N 1.632 121.551 119.914 0.008 0.000 2.584 100 V HA 0.289 4.412 4.120 0.004 0.000 0.303 100 V C 1.858 177.969 176.094 0.027 0.000 1.035 100 V CA 1.446 63.759 62.300 0.022 0.000 1.172 100 V CB 0.979 32.818 31.823 0.028 0.000 0.896 100 V HN 0.959 nan 8.190 nan 0.000 0.486 101 A N 4.360 127.203 122.820 0.038 0.000 1.975 101 A HA 0.283 4.605 4.320 0.004 0.000 0.215 101 A C 0.961 178.583 177.584 0.064 0.000 1.170 101 A CA 0.943 53.006 52.037 0.044 0.000 0.656 101 A CB 0.056 19.084 19.000 0.047 0.000 0.821 101 A HN 1.120 nan 8.150 nan 0.000 0.449 102 S N -2.050 113.703 115.700 0.088 0.000 2.537 102 S HA 0.622 5.094 4.470 0.004 0.000 0.271 102 S C -1.250 173.441 174.600 0.152 0.000 1.148 102 S CA -0.602 57.684 58.200 0.143 0.000 0.868 102 S CB 1.571 64.917 63.200 0.244 0.000 1.115 102 S HN 0.495 nan 8.310 nan 0.000 0.461 103 V N 2.175 122.197 119.914 0.180 0.000 2.808 103 V HA 0.653 4.776 4.120 0.004 0.000 0.308 103 V C -1.285 174.951 176.094 0.237 0.000 1.099 103 V CA -0.702 61.696 62.300 0.164 0.000 0.920 103 V CB 1.753 33.641 31.823 0.109 0.000 1.014 103 V HN 0.965 nan 8.190 nan 0.000 0.425 104 L N 5.676 127.013 121.223 0.189 0.000 2.287 104 L HA 0.754 5.097 4.340 0.004 0.000 0.287 104 L C -0.662 176.269 176.870 0.102 0.000 1.022 104 L CA -0.027 54.926 54.840 0.189 0.000 0.814 104 L CB 1.607 43.739 42.059 0.122 0.000 1.217 104 L HN 0.457 nan 8.230 nan 0.000 0.420 105 V N 7.039 127.004 119.914 0.085 0.000 2.357 105 V HA 0.463 4.585 4.120 0.004 0.000 0.284 105 V C 0.128 176.214 176.094 -0.013 0.000 1.018 105 V CA -0.400 61.908 62.300 0.014 0.000 0.841 105 V CB 1.341 33.156 31.823 -0.014 0.000 0.991 105 V HN 0.611 nan 8.190 nan 0.000 0.437 106 I N 4.154 124.702 120.570 -0.036 0.000 2.339 106 I HA 0.574 4.746 4.170 0.004 0.000 0.290 106 I C 0.347 176.395 176.117 -0.115 0.000 0.994 106 I CA 0.436 61.698 61.300 -0.064 0.000 1.191 106 I CB 1.693 39.672 38.000 -0.036 0.000 1.343 106 I HN 0.732 nan 8.210 nan 0.000 0.458 107 S N 4.984 120.578 115.700 -0.177 0.000 3.642 107 S HA 0.601 5.073 4.470 0.004 0.000 0.312 107 S C -1.007 173.409 174.600 -0.307 0.000 1.117 107 S CA -0.432 57.662 58.200 -0.178 0.000 1.104 107 S CB 1.261 64.411 63.200 -0.084 0.000 1.397 107 S HN 0.665 nan 8.310 nan 0.000 0.756 108 H N -0.250 118.783 119.070 -0.062 0.000 2.960 108 H HA 0.495 5.053 4.556 0.004 0.000 0.338 108 H C -1.036 174.223 175.328 -0.115 0.000 1.261 108 H CA -0.849 55.202 56.048 0.005 0.000 1.136 108 H CB 0.699 30.545 29.762 0.140 0.000 1.875 108 H HN 0.365 nan 8.280 nan 0.000 0.550 109 L N 2.302 123.565 121.223 0.067 0.000 2.395 109 L HA 0.145 4.487 4.340 0.004 0.000 0.269 109 L C -1.266 175.618 176.870 0.023 0.000 1.133 109 L CA -1.452 53.368 54.840 -0.034 0.000 0.812 109 L CB 0.784 42.837 42.059 -0.011 0.000 1.125 109 L HN 0.485 nan 8.230 nan 0.000 0.452 110 P HA -0.026 nan 4.420 nan 0.000 0.261 110 P C 1.351 178.465 177.300 -0.310 0.000 1.268 110 P CA -0.032 62.940 63.100 -0.214 0.000 0.833 110 P CB 0.530 32.147 31.700 -0.138 0.000 1.231 111 L N 1.974 123.166 121.223 -0.051 0.000 2.013 111 L HA -0.176 4.166 4.340 0.004 0.000 0.212 111 L C 2.406 179.206 176.870 -0.117 0.000 1.073 111 L CA 2.078 56.925 54.840 0.011 0.000 0.753 111 L CB -1.581 40.481 42.059 0.006 0.000 0.890 111 L HN -0.068 nan 8.230 nan 0.000 0.432 112 V N -2.206 117.547 119.914 -0.268 0.000 2.332 112 V HA -0.135 3.987 4.120 0.004 0.000 0.248 112 V C 2.406 178.319 176.094 -0.303 0.000 1.055 112 V CA 1.828 63.841 62.300 -0.478 0.000 1.038 112 V CB -2.235 28.947 31.823 -1.069 0.000 0.651 112 V HN 0.460 nan 8.190 nan 0.000 0.450 113 G N -1.008 107.661 108.800 -0.218 0.000 2.404 113 G HA2 -0.208 3.754 3.960 0.004 0.000 0.215 113 G HA3 -0.208 3.754 3.960 0.004 0.000 0.215 113 G C 1.378 176.225 174.900 -0.089 0.000 1.174 113 G CA 1.162 46.228 45.100 -0.057 0.000 0.780 113 G HN 0.578 nan 8.290 nan 0.000 0.537 114 Y N 0.138 120.431 120.300 -0.012 0.000 2.274 114 Y HA 0.019 4.571 4.550 0.003 0.000 0.290 114 Y C 2.540 178.410 175.900 -0.049 0.000 1.145 114 Y CA 0.344 58.426 58.100 -0.029 0.000 1.203 114 Y CB -0.930 37.513 38.460 -0.028 0.000 0.984 114 Y HN 0.172 nan 8.280 nan 0.000 0.533 115 L N -0.493 120.774 121.223 0.074 0.000 2.012 115 L HA -0.161 4.181 4.340 0.004 0.000 0.210 115 L C 2.232 179.082 176.870 -0.033 0.000 1.073 115 L CA 1.444 56.288 54.840 0.006 0.000 0.748 115 L CB -0.945 41.087 42.059 -0.044 0.000 0.891 115 L HN 0.045 nan 8.230 nan 0.000 0.431 116 V N 0.011 119.883 119.914 -0.069 0.000 2.295 116 V HA -0.311 3.811 4.120 0.004 0.000 0.246 116 V C 2.784 178.790 176.094 -0.147 0.000 1.049 116 V CA 1.707 63.901 62.300 -0.178 0.000 1.024 116 V CB -1.404 30.198 31.823 -0.369 0.000 0.648 116 V HN 0.619 nan 8.190 nan 0.000 0.447 117 A N 0.112 122.887 122.820 -0.076 0.000 1.877 117 A HA -0.261 4.061 4.320 0.004 0.000 0.216 117 A C 2.206 179.784 177.584 -0.010 0.000 1.186 117 A CA 2.045 54.066 52.037 -0.027 0.000 0.620 117 A CB -0.575 18.447 19.000 0.037 0.000 0.822 117 A HN 0.578 nan 8.150 nan 0.000 0.443 118 E N 0.321 120.525 120.200 0.007 0.000 2.085 118 E HA -0.168 4.184 4.350 0.004 0.000 0.194 118 E C 1.740 178.333 176.600 -0.011 0.000 0.994 118 E CA 1.644 58.044 56.400 0.001 0.000 0.801 118 E CB -0.423 29.282 29.700 0.008 0.000 0.743 118 E HN 0.610 nan 8.360 nan 0.000 0.453 119 L N -0.653 120.556 121.223 -0.025 0.000 2.179 119 L HA 0.067 4.409 4.340 0.004 0.000 0.208 119 L C 0.494 177.349 176.870 -0.025 0.000 1.096 119 L CA 0.166 54.990 54.840 -0.028 0.000 0.779 119 L CB 0.119 42.152 42.059 -0.043 0.000 0.922 119 L HN 0.123 nan 8.230 nan 0.000 0.443 120 C N 0.634 119.914 119.300 -0.032 0.000 2.271 120 C HA 0.427 4.890 4.460 0.004 0.000 0.323 120 C C -2.153 172.839 174.990 0.005 0.000 1.245 120 C CA -1.758 57.255 59.018 -0.010 0.000 1.548 120 C CB 0.491 28.228 27.740 -0.005 0.000 2.214 120 C HN 0.019 nan 8.230 nan 0.000 0.477 121 P HA 0.259 nan 4.420 nan 0.000 0.266 121 P C 1.008 178.324 177.300 0.026 0.000 1.195 121 P CA 1.640 64.749 63.100 0.015 0.000 0.768 121 P CB 0.457 32.165 31.700 0.013 0.000 0.838 122 G N 0.839 109.654 108.800 0.026 0.000 2.179 122 G HA2 -0.194 3.768 3.960 0.004 0.000 0.260 122 G HA3 -0.194 3.768 3.960 0.004 0.000 0.260 122 G C 0.034 174.962 174.900 0.047 0.000 0.977 122 G CA -0.203 44.917 45.100 0.034 0.000 0.641 122 G HN 0.526 nan 8.290 nan 0.000 0.533 123 E N 1.367 121.594 120.200 0.045 0.000 2.204 123 E HA 0.527 4.879 4.350 0.004 0.000 0.276 123 E C 0.687 177.306 176.600 0.031 0.000 0.974 123 E CA 0.282 56.715 56.400 0.054 0.000 0.815 123 E CB 1.514 31.238 29.700 0.039 0.000 1.119 123 E HN 0.487 nan 8.360 nan 0.000 0.393 124 T N -0.954 113.625 114.554 0.042 0.000 2.918 124 T HA 0.463 4.815 4.350 0.004 0.000 0.283 124 T C -2.466 172.246 174.700 0.020 0.000 1.001 124 T CA -2.287 59.838 62.100 0.040 0.000 1.041 124 T CB 0.873 69.768 68.868 0.046 0.000 1.028 124 T HN 0.016 nan 8.240 nan 0.000 0.511 125 P HA 0.211 nan 4.420 nan 0.000 0.261 125 P C -2.083 175.205 177.300 -0.020 0.000 1.203 125 P CA -0.758 62.343 63.100 0.003 0.000 0.767 125 P CB -0.328 31.380 31.700 0.013 0.000 0.785 126 P HA 0.235 nan 4.420 nan 0.000 0.276 126 P C -0.626 176.637 177.300 -0.061 0.000 1.252 126 P CA -0.533 62.528 63.100 -0.065 0.000 0.802 126 P CB 0.627 32.248 31.700 -0.133 0.000 1.035 127 M N 1.551 121.099 119.600 -0.085 0.000 2.146 127 M HA 0.370 4.853 4.480 0.004 0.000 0.357 127 M C -1.502 174.718 176.300 -0.132 0.000 1.261 127 M CA 0.128 55.400 55.300 -0.047 0.000 1.106 127 M CB -0.531 32.050 32.600 -0.033 0.000 1.612 127 M HN 0.103 nan 8.290 nan 0.000 0.470 128 F N 3.847 123.768 119.950 -0.048 0.000 2.402 128 F HA 0.462 4.991 4.527 0.004 0.000 0.355 128 F C 0.534 176.299 175.800 -0.059 0.000 1.123 128 F CA -0.411 57.559 58.000 -0.049 0.000 1.021 128 F CB 1.489 40.443 39.000 -0.076 0.000 1.160 128 F HN 0.703 nan 8.300 nan 0.000 0.451 129 T N -0.897 113.719 114.554 0.102 0.000 2.874 129 T HA 0.383 4.735 4.350 0.004 0.000 0.281 129 T C 0.404 175.128 174.700 0.041 0.000 0.994 129 T CA -0.838 61.289 62.100 0.045 0.000 1.015 129 T CB 1.030 69.903 68.868 0.008 0.000 1.028 129 T HN 0.601 nan 8.240 nan 0.000 0.523 130 T N 0.115 114.660 114.554 -0.014 0.000 2.934 130 T HA 0.245 4.597 4.350 0.004 0.000 0.306 130 T C 0.967 175.658 174.700 -0.015 0.000 1.042 130 T CA -0.005 62.056 62.100 -0.064 0.000 1.145 130 T CB -0.098 68.739 68.868 -0.053 0.000 0.982 130 T HN 1.108 nan 8.240 nan 0.000 0.544 131 S N -0.307 115.379 115.700 -0.023 0.000 2.929 131 S HA -0.197 4.275 4.470 0.004 0.000 0.271 131 S C 0.832 175.477 174.600 0.076 0.000 1.295 131 S CA 0.657 58.873 58.200 0.027 0.000 1.277 131 S CB -2.015 61.201 63.200 0.027 0.000 1.557 131 S HN 1.578 nan 8.310 nan 0.000 0.666 132 A N 0.619 123.508 122.820 0.115 0.000 2.445 132 A HA 0.601 4.924 4.320 0.004 0.000 0.242 132 A C 0.185 177.951 177.584 0.304 0.000 1.075 132 A CA 0.354 52.491 52.037 0.166 0.000 0.777 132 A CB 0.168 19.261 19.000 0.155 0.000 1.013 132 A HN 0.517 nan 8.150 nan 0.000 0.493 133 I N 0.845 121.591 120.570 0.293 0.000 2.498 133 I HA 0.527 4.700 4.170 0.004 0.000 0.290 133 I C 0.294 176.649 176.117 0.396 0.000 1.032 133 I CA -0.394 61.149 61.300 0.405 0.000 1.073 133 I CB 2.090 40.351 38.000 0.436 0.000 1.251 133 I HN 0.706 nan 8.210 nan 0.000 0.426 134 A N 4.028 127.089 122.820 0.401 0.000 2.317 134 A HA 0.675 4.997 4.320 0.004 0.000 0.327 134 A C -0.361 177.225 177.584 0.002 0.000 1.178 134 A CA -0.468 51.720 52.037 0.252 0.000 0.817 134 A CB 1.459 20.654 19.000 0.325 0.000 1.189 134 A HN 0.615 nan 8.150 nan 0.000 0.489 135 S N 1.821 117.297 115.700 -0.373 0.000 2.442 135 S HA 0.628 5.100 4.470 0.004 0.000 0.297 135 S C -0.848 173.508 174.600 -0.406 0.000 1.131 135 S CA -0.394 57.356 58.200 -0.751 0.000 1.092 135 S CB 0.453 62.597 63.200 -1.761 0.000 0.998 135 S HN 0.833 nan 8.310 nan 0.000 0.478 136 V N 4.679 124.369 119.914 -0.373 0.000 2.577 136 V HA 0.438 4.560 4.120 0.004 0.000 0.303 136 V C -0.164 175.793 176.094 -0.228 0.000 1.042 136 V CA -0.741 61.442 62.300 -0.195 0.000 0.872 136 V CB 2.230 33.975 31.823 -0.130 0.000 0.998 136 V HN 0.920 nan 8.190 nan 0.000 0.423 137 T N 6.169 120.636 114.554 -0.145 0.000 2.733 137 T HA 0.552 4.904 4.350 0.004 0.000 0.294 137 T C -0.540 174.118 174.700 -0.071 0.000 0.956 137 T CA -0.082 61.949 62.100 -0.115 0.000 0.987 137 T CB 0.813 69.636 68.868 -0.074 0.000 0.920 137 T HN 0.370 nan 8.240 nan 0.000 0.470 138 L N 5.105 126.287 121.223 -0.068 0.000 2.307 138 L HA 0.587 4.930 4.340 0.004 0.000 0.284 138 L C -0.233 176.621 176.870 -0.027 0.000 1.023 138 L CA -0.611 54.204 54.840 -0.042 0.000 0.810 138 L CB 1.226 43.261 42.059 -0.040 0.000 1.231 138 L HN 0.624 nan 8.230 nan 0.000 0.423 139 D N 1.783 122.172 120.400 -0.018 0.000 2.437 139 D HA 0.199 4.841 4.640 0.004 0.000 0.259 139 D C 0.525 176.819 176.300 -0.011 0.000 1.118 139 D CA -0.369 53.624 54.000 -0.012 0.000 1.017 139 D CB 0.708 41.503 40.800 -0.009 0.000 1.120 139 D HN 0.517 nan 8.370 nan 0.000 0.541 140 E N -0.507 119.688 120.200 -0.009 0.000 2.267 140 E HA -0.070 4.282 4.350 0.004 0.000 0.197 140 E C 1.147 177.741 176.600 -0.009 0.000 0.998 140 E CA 1.124 57.518 56.400 -0.009 0.000 0.830 140 E CB -0.244 29.451 29.700 -0.008 0.000 0.751 140 E HN 0.327 nan 8.360 nan 0.000 0.491 141 S N -0.777 114.919 115.700 -0.007 0.000 2.634 141 S HA 0.293 4.766 4.470 0.004 0.000 0.221 141 S C 1.248 175.845 174.600 -0.006 0.000 0.952 141 S CA 0.343 58.539 58.200 -0.007 0.000 0.930 141 S CB 0.443 63.640 63.200 -0.005 0.000 0.780 141 S HN 0.483 nan 8.310 nan 0.000 0.498 142 G N 2.315 111.111 108.800 -0.007 0.000 2.148 142 G HA2 -0.277 3.685 3.960 0.004 0.000 0.254 142 G HA3 -0.277 3.685 3.960 0.004 0.000 0.254 142 G C -0.120 174.775 174.900 -0.008 0.000 0.981 142 G CA -0.166 44.931 45.100 -0.007 0.000 0.670 142 G HN 0.560 nan 8.290 nan 0.000 0.528 143 N N 0.658 119.354 118.700 -0.007 0.000 2.414 143 N HA 0.524 5.267 4.740 0.004 0.000 0.256 143 N C 0.596 176.101 175.510 -0.009 0.000 1.029 143 N CA 0.315 53.361 53.050 -0.006 0.000 0.948 143 N CB 0.408 38.893 38.487 -0.002 0.000 1.102 143 N HN 0.376 nan 8.380 nan 0.000 0.496 144 G N 1.255 110.049 108.800 -0.010 0.000 2.432 144 G HA2 0.418 4.380 3.960 0.004 0.000 0.331 144 G HA3 0.418 4.380 3.960 0.004 0.000 0.331 144 G C -0.839 174.064 174.900 0.004 0.000 1.170 144 G CA -0.271 44.820 45.100 -0.015 0.000 0.943 144 G HN 0.353 nan 8.290 nan 0.000 0.483 145 T N 1.466 116.024 114.554 0.007 0.000 2.792 145 T HA 0.308 4.661 4.350 0.004 0.000 0.280 145 T C -1.047 173.705 174.700 0.087 0.000 0.990 145 T CA -0.285 61.839 62.100 0.040 0.000 0.960 145 T CB 1.167 70.044 68.868 0.016 0.000 0.939 145 T HN 0.318 nan 8.240 nan 0.000 0.439 146 F N 4.257 124.163 119.950 -0.073 0.000 2.439 146 F HA 0.330 4.859 4.527 0.003 0.000 0.356 146 F C 0.954 176.696 175.800 -0.097 0.000 1.161 146 F CA -1.559 56.382 58.000 -0.098 0.000 1.151 146 F CB -0.791 38.173 39.000 -0.059 0.000 1.222 146 F HN 0.595 nan 8.300 nan 0.000 0.558 147 N N 5.457 124.085 118.700 -0.119 0.000 2.083 147 N HA -0.032 4.710 4.740 0.004 0.000 0.190 147 N C -0.293 175.058 175.510 -0.266 0.000 1.047 147 N CA 1.651 54.564 53.050 -0.229 0.000 0.845 147 N CB -0.071 38.214 38.487 -0.338 0.000 1.025 147 N HN 0.645 nan 8.380 nan 0.000 0.428 148 W N -1.346 119.800 121.300 -0.256 0.000 2.923 148 W HA 0.500 5.162 4.660 0.003 0.000 0.373 148 W C -1.826 174.611 176.519 -0.137 0.000 1.205 148 W CA -0.625 56.541 57.345 -0.299 0.000 1.180 148 W CB 1.111 30.523 29.460 -0.080 0.000 1.477 148 W HN -0.217 nan 8.180 nan 0.000 0.581 149 Q N 1.473 121.496 119.800 0.372 0.000 2.289 149 Q HA 0.559 4.901 4.340 0.004 0.000 0.270 149 Q C -1.901 174.245 176.000 0.242 0.000 1.038 149 Q CA -0.720 55.269 55.803 0.311 0.000 0.812 149 Q CB 3.065 31.864 28.738 0.103 0.000 1.300 149 Q HN 0.485 nan 8.270 nan 0.000 0.427 150 M N 2.392 122.112 119.600 0.201 0.000 2.395 150 M HA 0.546 5.029 4.480 0.004 0.000 0.307 150 M C -1.590 174.628 176.300 -0.136 0.000 1.091 150 M CA -0.186 55.031 55.300 -0.139 0.000 0.919 150 M CB 2.244 34.501 32.600 -0.571 0.000 1.662 150 M HN 0.552 nan 8.290 nan 0.000 0.440 151 S N 3.496 119.080 115.700 -0.192 0.000 2.599 151 S HA 0.736 5.209 4.470 0.004 0.000 0.287 151 S C -2.619 171.889 174.600 -0.154 0.000 1.105 151 S CA -1.268 56.859 58.200 -0.122 0.000 0.899 151 S CB 1.479 64.631 63.200 -0.079 0.000 1.100 151 S HN 0.585 nan 8.310 nan 0.000 0.482 152 P HA -0.120 nan 4.420 nan 0.000 0.217 152 P C 1.721 178.969 177.300 -0.087 0.000 1.148 152 P CA 1.537 64.587 63.100 -0.083 0.000 0.834 152 P CB -0.331 31.346 31.700 -0.037 0.000 0.783 153 C N -2.112 117.140 119.300 -0.079 0.000 2.450 153 C HA 0.039 4.501 4.460 0.004 0.000 0.279 153 C C 2.233 177.169 174.990 -0.090 0.000 1.335 153 C CA 0.569 59.545 59.018 -0.069 0.000 1.749 153 C CB -2.177 25.532 27.740 -0.052 0.000 1.963 153 C HN 0.239 nan 8.230 nan 0.000 0.501 154 N N 0.069 118.693 118.700 -0.126 0.000 2.571 154 N HA 0.075 4.817 4.740 0.004 0.000 0.189 154 N C 1.357 176.759 175.510 -0.179 0.000 1.154 154 N CA 0.364 53.326 53.050 -0.147 0.000 0.907 154 N CB 0.068 38.448 38.487 -0.179 0.000 0.977 154 N HN 0.672 nan 8.380 nan 0.000 0.449 155 L N -0.490 120.629 121.223 -0.173 0.000 2.588 155 L HA 0.194 4.536 4.340 0.004 0.000 0.194 155 L C 1.095 177.918 176.870 -0.079 0.000 1.070 155 L CA -0.136 54.609 54.840 -0.157 0.000 0.852 155 L CB -0.299 41.636 42.059 -0.206 0.000 1.199 155 L HN -0.053 nan 8.230 nan 0.000 0.486 156 K N 0.000 120.359 120.400 -0.068 0.000 2.780 156 K HA 0.000 4.322 4.320 0.004 0.000 0.191 156 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 156 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543