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 1evt_1_B DATA FIRST_RESID 8 DATA SEQUENCE YKKPKLLYCS NGGHFLRILP DGTVDGTRDR SDQHIQLQLS AESVGEVYIK DATA SEQUENCE STETGQYLAM DTDGLLYGSQ TPNEECLFLE RLEENHYNTY ISKKHAEKNW DATA SEQUENCE FVGLKKNGSC KRGPRTHYGQ KAILFLPLPV S 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.918 175.900 0.030 0.000 1.272 8 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 8 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 9 K N 1.749 121.859 120.400 -0.482 0.000 2.323 9 K HA 0.234 4.554 4.320 0.001 0.000 0.197 9 K C 1.019 177.546 176.600 -0.123 0.000 1.043 9 K CA 0.706 56.798 56.287 -0.325 0.000 0.997 9 K CB 0.249 32.480 32.500 -0.448 0.000 0.807 9 K HN 0.286 nan 8.250 nan 0.000 0.497 10 K N 2.596 122.937 120.400 -0.098 0.000 2.258 10 K HA 0.193 4.513 4.320 0.001 0.000 0.264 10 K C -2.729 173.866 176.600 -0.008 0.000 1.007 10 K CA -1.616 54.644 56.287 -0.045 0.000 0.941 10 K CB -0.603 31.875 32.500 -0.036 0.000 0.966 10 K HN -0.146 nan 8.250 nan 0.000 0.480 11 P HA 0.280 nan 4.420 nan 0.000 0.275 11 P C -0.753 176.561 177.300 0.024 0.000 1.228 11 P CA -0.330 62.774 63.100 0.006 0.000 0.786 11 P CB 0.790 32.487 31.700 -0.006 0.000 0.927 12 K N 1.389 121.811 120.400 0.036 0.000 2.208 12 K HA 0.727 5.047 4.320 0.001 0.000 0.241 12 K C -0.796 175.851 176.600 0.077 0.000 1.087 12 K CA -0.957 55.365 56.287 0.058 0.000 0.883 12 K CB 1.027 33.566 32.500 0.064 0.000 1.360 12 K HN 0.223 nan 8.250 nan 0.000 0.496 13 L N 1.347 122.636 121.223 0.110 0.000 2.386 13 L HA 0.474 4.815 4.340 0.001 0.000 0.271 13 L C -0.857 176.074 176.870 0.102 0.000 0.993 13 L CA -0.879 54.058 54.840 0.161 0.000 0.819 13 L CB 1.532 43.793 42.059 0.336 0.000 1.294 13 L HN 0.314 nan 8.230 nan 0.000 0.414 14 L N 3.256 124.525 121.223 0.077 0.000 2.314 14 L HA 0.328 4.668 4.340 0.001 0.000 0.275 14 L C -0.754 176.225 176.870 0.182 0.000 1.068 14 L CA -0.504 54.393 54.840 0.096 0.000 0.894 14 L CB 0.444 42.432 42.059 -0.119 0.000 1.275 14 L HN 0.524 nan 8.230 nan 0.000 0.432 15 Y N 3.330 123.601 120.300 -0.049 0.000 2.377 15 Y HA 0.160 4.710 4.550 0.000 0.000 0.330 15 Y C 0.024 175.956 175.900 0.053 0.000 1.108 15 Y CA -0.225 57.727 58.100 -0.247 0.000 1.308 15 Y CB 1.053 39.222 38.460 -0.484 0.000 1.216 15 Y HN 0.560 nan 8.280 nan 0.000 0.518 16 C N 6.847 125.905 119.300 -0.404 0.000 2.295 16 C HA 0.324 4.785 4.460 0.001 0.000 0.331 16 C C 1.404 175.969 174.990 -0.708 0.000 1.280 16 C CA 0.118 58.811 59.018 -0.542 0.000 1.746 16 C CB -0.704 26.776 27.740 -0.433 0.000 2.328 16 C HN 1.046 nan 8.230 nan 0.000 0.521 17 S N 3.720 119.138 115.700 -0.470 0.000 2.547 17 S HA -0.143 4.327 4.470 0.001 0.000 0.235 17 S C 1.388 175.817 174.600 -0.286 0.000 0.980 17 S CA 1.395 59.425 58.200 -0.283 0.000 0.941 17 S CB -0.527 62.485 63.200 -0.314 0.000 0.763 17 S HN 0.886 nan 8.310 nan 0.000 0.532 18 N N 1.945 120.452 118.700 -0.322 0.000 2.244 18 N HA 0.060 4.801 4.740 0.001 0.000 0.183 18 N C 1.299 176.731 175.510 -0.131 0.000 1.016 18 N CA 1.428 54.350 53.050 -0.213 0.000 0.866 18 N CB -0.333 38.033 38.487 -0.201 0.000 0.980 18 N HN 0.541 nan 8.380 nan 0.000 0.430 19 G N -2.959 105.760 108.800 -0.135 0.000 4.162 19 G HA2 0.355 4.315 3.960 0.001 0.000 0.252 19 G HA3 0.355 4.315 3.960 0.001 0.000 0.252 19 G C 0.517 175.213 174.900 -0.339 0.000 1.064 19 G CA 0.117 45.151 45.100 -0.110 0.000 0.850 19 G HN 0.454 nan 8.290 nan 0.000 0.454 20 G N 0.125 108.669 108.800 -0.426 0.000 2.136 20 G HA2 -0.252 3.708 3.960 0.001 0.000 0.242 20 G HA3 -0.252 3.708 3.960 0.001 0.000 0.242 20 G C 0.036 174.651 174.900 -0.475 0.000 0.989 20 G CA 0.300 45.090 45.100 -0.517 0.000 0.682 20 G HN 0.759 nan 8.290 nan 0.000 0.522 21 H N -0.868 118.053 119.070 -0.248 0.000 2.525 21 H HA 0.574 5.130 4.556 0.001 0.000 0.339 21 H C 0.175 175.528 175.328 0.041 0.000 1.109 21 H CA -0.164 55.896 56.048 0.021 0.000 1.352 21 H CB 0.591 30.362 29.762 0.016 0.000 1.461 21 H HN 0.193 nan 8.280 nan 0.000 0.533 22 F N 2.454 122.476 119.950 0.120 0.000 2.411 22 F HA 0.081 4.609 4.527 0.001 0.000 0.355 22 F C 0.155 176.028 175.800 0.121 0.000 1.117 22 F CA -1.024 57.059 58.000 0.139 0.000 1.139 22 F CB 0.666 39.749 39.000 0.138 0.000 1.120 22 F HN 0.299 nan 8.300 nan 0.000 0.493 23 L N 5.364 126.722 121.223 0.225 0.000 2.628 23 L HA 0.011 4.351 4.340 0.001 0.000 0.274 23 L C 0.118 177.048 176.870 0.101 0.000 1.209 23 L CA 0.664 55.568 54.840 0.107 0.000 0.930 23 L CB -0.144 41.876 42.059 -0.065 0.000 1.183 23 L HN 0.656 nan 8.230 nan 0.000 0.492 24 R N 5.492 126.039 120.500 0.078 0.000 2.599 24 R HA 0.644 4.984 4.340 0.001 0.000 0.295 24 R C -1.265 175.055 176.300 0.033 0.000 0.963 24 R CA -0.656 55.489 56.100 0.076 0.000 0.883 24 R CB 1.014 31.368 30.300 0.090 0.000 1.171 24 R HN 0.720 nan 8.270 nan 0.000 0.450 25 I N 6.705 127.299 120.570 0.041 0.000 2.502 25 I HA 0.203 4.373 4.170 0.001 0.000 0.276 25 I C -0.380 175.723 176.117 -0.023 0.000 1.057 25 I CA -0.675 60.630 61.300 0.009 0.000 1.163 25 I CB 1.223 39.223 38.000 0.000 0.000 1.288 25 I HN 0.480 nan 8.210 nan 0.000 0.479 26 L N 7.599 128.777 121.223 -0.076 0.000 2.490 26 L HA 0.115 4.455 4.340 0.001 0.000 0.274 26 L C -0.737 176.022 176.870 -0.185 0.000 1.201 26 L CA -1.100 53.615 54.840 -0.209 0.000 0.869 26 L CB 0.225 42.203 42.059 -0.134 0.000 1.123 26 L HN 0.347 nan 8.230 nan 0.000 0.484 27 P HA -0.216 nan 4.420 nan 0.000 0.222 27 P C 0.328 177.595 177.300 -0.055 0.000 1.139 27 P CA 1.475 64.490 63.100 -0.142 0.000 0.790 27 P CB -0.081 31.522 31.700 -0.162 0.000 0.757 28 D N -2.829 117.539 120.400 -0.053 0.000 2.349 28 D HA 0.274 4.915 4.640 0.001 0.000 0.214 28 D C 1.421 177.733 176.300 0.019 0.000 1.063 28 D CA 0.388 54.380 54.000 -0.014 0.000 0.847 28 D CB -0.326 40.461 40.800 -0.022 0.000 0.933 28 D HN 0.198 nan 8.370 nan 0.000 0.513 29 G N -0.399 108.420 108.800 0.032 0.000 2.195 29 G HA2 -0.257 3.704 3.960 0.001 0.000 0.224 29 G HA3 -0.257 3.704 3.960 0.001 0.000 0.224 29 G C 0.431 175.388 174.900 0.094 0.000 0.990 29 G CA 0.036 45.194 45.100 0.096 0.000 0.639 29 G HN 0.352 nan 8.290 nan 0.000 0.514 30 T N 1.464 116.041 114.554 0.038 0.000 2.834 30 T HA 0.469 4.820 4.350 0.001 0.000 0.298 30 T C 0.330 175.044 174.700 0.023 0.000 0.966 30 T CA 0.158 62.276 62.100 0.031 0.000 1.141 30 T CB 1.799 70.667 68.868 0.001 0.000 0.905 30 T HN 0.387 nan 8.240 nan 0.000 0.535 31 V N 6.366 126.302 119.914 0.037 0.000 2.370 31 V HA 0.527 4.648 4.120 0.001 0.000 0.283 31 V C -0.038 176.060 176.094 0.007 0.000 1.023 31 V CA -0.565 61.745 62.300 0.017 0.000 0.857 31 V CB 1.375 33.208 31.823 0.018 0.000 0.985 31 V HN 1.050 nan 8.190 nan 0.000 0.443 32 D N 3.561 123.962 120.400 0.002 0.000 2.946 32 D HA 0.554 5.194 4.640 0.001 0.000 0.337 32 D C -0.288 176.018 176.300 0.010 0.000 1.332 32 D CA -0.260 53.733 54.000 -0.011 0.000 0.935 32 D CB 1.687 42.472 40.800 -0.025 0.000 1.440 32 D HN 0.636 nan 8.370 nan 0.000 0.540 33 G N -1.730 107.055 108.800 -0.025 0.000 2.569 33 G HA2 0.595 4.556 3.960 0.001 0.000 0.300 33 G HA3 0.595 4.556 3.960 0.001 0.000 0.300 33 G C -1.227 173.732 174.900 0.099 0.000 1.269 33 G CA -0.353 44.780 45.100 0.056 0.000 0.959 33 G HN 0.652 nan 8.290 nan 0.000 0.478 34 T N -1.409 113.315 114.554 0.282 0.000 2.868 34 T HA 0.471 4.821 4.350 0.001 0.000 0.306 34 T C -0.047 174.826 174.700 0.288 0.000 1.224 34 T CA -0.689 61.578 62.100 0.277 0.000 1.012 34 T CB 1.704 70.645 68.868 0.121 0.000 1.221 34 T HN 0.394 nan 8.240 nan 0.000 0.499 35 R N 1.224 121.817 120.500 0.155 0.000 2.507 35 R HA 0.249 4.589 4.340 0.001 0.000 0.298 35 R C -0.699 175.531 176.300 -0.116 0.000 0.999 35 R CA -0.320 55.806 56.100 0.043 0.000 1.082 35 R CB 0.197 30.501 30.300 0.007 0.000 1.246 35 R HN 0.481 nan 8.270 nan 0.000 0.553 36 D N 0.332 120.630 120.400 -0.170 0.000 2.381 36 D HA 0.142 4.783 4.640 0.001 0.000 0.235 36 D C 0.689 176.777 176.300 -0.353 0.000 1.068 36 D CA -0.483 53.393 54.000 -0.207 0.000 0.832 36 D CB 1.017 41.761 40.800 -0.094 0.000 1.101 36 D HN -0.114 nan 8.370 nan 0.000 0.515 37 R N 1.521 121.776 120.500 -0.408 0.000 2.236 37 R HA -0.008 4.332 4.340 0.001 0.000 0.208 37 R C 1.519 177.707 176.300 -0.187 0.000 1.036 37 R CA 0.817 56.677 56.100 -0.400 0.000 1.001 37 R CB 0.122 30.239 30.300 -0.304 0.000 0.896 37 R HN 0.432 nan 8.270 nan 0.000 0.464 38 S N 0.058 115.677 115.700 -0.135 0.000 2.558 38 S HA -0.043 4.427 4.470 0.001 0.000 0.217 38 S C 0.650 175.206 174.600 -0.073 0.000 0.975 38 S CA -0.282 57.867 58.200 -0.084 0.000 0.912 38 S CB 0.004 63.166 63.200 -0.062 0.000 0.776 38 S HN 0.142 nan 8.310 nan 0.000 0.526 39 D N 1.875 122.229 120.400 -0.077 0.000 2.531 39 D HA 0.106 4.747 4.640 0.001 0.000 0.239 39 D C 1.284 177.546 176.300 -0.065 0.000 1.144 39 D CA 0.749 54.727 54.000 -0.037 0.000 0.869 39 D CB 0.858 41.651 40.800 -0.012 0.000 1.160 39 D HN 0.475 nan 8.370 nan 0.000 0.484 40 Q N 3.149 122.880 119.800 -0.115 0.000 2.488 40 Q HA -0.130 4.210 4.340 0.001 0.000 0.211 40 Q C 1.015 176.727 176.000 -0.479 0.000 0.967 40 Q CA 1.434 57.061 55.803 -0.294 0.000 0.926 40 Q CB -0.561 27.946 28.738 -0.385 0.000 0.992 40 Q HN 0.728 nan 8.270 nan 0.000 0.506 41 H N -1.025 118.042 119.070 -0.005 0.000 2.486 41 H HA 0.363 4.920 4.556 0.001 0.000 0.284 41 H C 1.348 176.683 175.328 0.012 0.000 1.103 41 H CA 0.171 56.219 56.048 -0.001 0.000 1.089 41 H CB 0.304 30.065 29.762 -0.001 0.000 1.603 41 H HN 0.636 nan 8.280 nan 0.000 0.557 42 I N -2.009 118.605 120.570 0.073 0.000 3.941 42 I HA 0.140 4.310 4.170 0.001 0.000 0.321 42 I C -0.144 176.026 176.117 0.088 0.000 1.284 42 I CA -0.190 61.176 61.300 0.109 0.000 1.226 42 I CB 0.110 38.202 38.000 0.153 0.000 1.045 42 I HN -0.080 nan 8.210 nan 0.000 0.420 43 Q N 3.211 123.032 119.800 0.036 0.000 2.281 43 Q HA 0.534 4.874 4.340 0.001 0.000 0.267 43 Q C -0.848 175.151 176.000 -0.002 0.000 1.053 43 Q CA 0.647 56.462 55.803 0.020 0.000 0.905 43 Q CB 0.991 29.723 28.738 -0.010 0.000 1.195 43 Q HN 0.420 nan 8.270 nan 0.000 0.398 44 L N 1.808 123.030 121.223 -0.002 0.000 2.342 44 L HA 0.555 4.895 4.340 0.001 0.000 0.271 44 L C -0.276 176.580 176.870 -0.024 0.000 1.008 44 L CA -1.248 53.572 54.840 -0.034 0.000 0.818 44 L CB 1.665 43.688 42.059 -0.061 0.000 1.296 44 L HN 0.391 nan 8.230 nan 0.000 0.427 45 Q N 2.320 122.097 119.800 -0.039 0.000 2.413 45 Q HA 0.486 4.826 4.340 0.001 0.000 0.258 45 Q C -1.416 174.596 176.000 0.020 0.000 1.037 45 Q CA -0.380 55.417 55.803 -0.009 0.000 0.764 45 Q CB 1.172 29.894 28.738 -0.026 0.000 1.217 45 Q HN 0.418 nan 8.270 nan 0.000 0.490 46 L N 1.845 123.102 121.223 0.056 0.000 2.371 46 L HA 0.607 4.947 4.340 0.001 0.000 0.272 46 L C -0.253 176.710 176.870 0.155 0.000 1.124 46 L CA 0.416 55.316 54.840 0.100 0.000 0.816 46 L CB 1.572 43.690 42.059 0.098 0.000 1.129 46 L HN 0.627 nan 8.230 nan 0.000 0.448 47 S N 0.797 116.618 115.700 0.202 0.000 2.546 47 S HA 0.832 5.302 4.470 0.001 0.000 0.274 47 S C -0.803 173.909 174.600 0.186 0.000 1.121 47 S CA -0.864 57.468 58.200 0.219 0.000 0.887 47 S CB 1.829 65.193 63.200 0.274 0.000 1.094 47 S HN 0.708 nan 8.310 nan 0.000 0.474 48 A N 1.092 123.992 122.820 0.133 0.000 2.260 48 A HA 0.616 4.937 4.320 0.001 0.000 0.308 48 A C 0.803 178.422 177.584 0.058 0.000 1.254 48 A CA -0.393 51.682 52.037 0.063 0.000 0.874 48 A CB 0.486 19.506 19.000 0.032 0.000 1.153 48 A HN 0.885 nan 8.150 nan 0.000 0.527 49 E N 1.975 122.161 120.200 -0.024 0.000 2.170 49 E HA 0.084 4.434 4.350 0.001 0.000 0.191 49 E C 0.224 176.820 176.600 -0.008 0.000 0.981 49 E CA 1.466 57.864 56.400 -0.004 0.000 0.830 49 E CB 0.197 29.806 29.700 -0.152 0.000 0.775 49 E HN 0.571 nan 8.360 nan 0.000 0.470 50 S N -1.510 114.172 115.700 -0.031 0.000 2.643 50 S HA 0.381 4.852 4.470 0.001 0.000 0.270 50 S C -1.205 173.382 174.600 -0.021 0.000 1.166 50 S CA -0.602 57.585 58.200 -0.022 0.000 0.815 50 S CB 1.433 64.613 63.200 -0.034 0.000 1.139 50 S HN -0.050 nan 8.310 nan 0.000 0.472 51 V N 2.175 122.078 119.914 -0.018 0.000 2.644 51 V HA 0.316 4.437 4.120 0.001 0.000 0.305 51 V C 1.695 177.781 176.094 -0.012 0.000 1.053 51 V CA 1.623 63.913 62.300 -0.017 0.000 1.186 51 V CB -0.372 31.441 31.823 -0.017 0.000 0.895 51 V HN 1.500 nan 8.190 nan 0.000 0.490 52 G N 3.623 112.421 108.800 -0.003 0.000 2.257 52 G HA2 -0.267 3.693 3.960 0.001 0.000 0.267 52 G HA3 -0.267 3.693 3.960 0.001 0.000 0.267 52 G C 0.085 175.001 174.900 0.027 0.000 0.984 52 G CA 0.521 45.629 45.100 0.012 0.000 0.626 52 G HN 0.783 nan 8.290 nan 0.000 0.540 53 E N 0.212 120.412 120.200 0.000 0.000 2.151 53 E HA 0.563 4.914 4.350 0.001 0.000 0.275 53 E C 0.105 176.682 176.600 -0.037 0.000 0.936 53 E CA -0.412 55.975 56.400 -0.022 0.000 0.777 53 E CB 2.587 32.233 29.700 -0.090 0.000 1.108 53 E HN 0.793 nan 8.360 nan 0.000 0.401 54 V N 0.378 120.304 119.914 0.020 0.000 3.001 54 V HA 0.555 4.675 4.120 0.001 0.000 0.314 54 V C -1.257 174.850 176.094 0.022 0.000 1.099 54 V CA -0.829 61.494 62.300 0.038 0.000 0.989 54 V CB 1.160 33.086 31.823 0.171 0.000 1.040 54 V HN 0.518 nan 8.190 nan 0.000 0.434 55 Y N 1.915 122.326 120.300 0.184 0.000 2.453 55 Y HA 0.787 5.337 4.550 0.001 0.000 0.326 55 Y C 0.219 176.204 175.900 0.142 0.000 1.186 55 Y CA -1.386 56.855 58.100 0.235 0.000 1.200 55 Y CB 1.881 40.527 38.460 0.311 0.000 1.247 55 Y HN 0.595 nan 8.280 nan 0.000 0.482 56 I N 3.031 123.777 120.570 0.293 0.000 2.540 56 I HA 0.293 4.463 4.170 0.001 0.000 0.280 56 I C -1.251 174.832 176.117 -0.056 0.000 1.083 56 I CA -0.790 60.529 61.300 0.031 0.000 1.080 56 I CB 1.354 39.271 38.000 -0.138 0.000 1.205 56 I HN 0.507 nan 8.210 nan 0.000 0.459 57 K N 3.652 123.952 120.400 -0.167 0.000 2.371 57 K HA 0.585 4.906 4.320 0.001 0.000 0.251 57 K C -0.421 176.056 176.600 -0.205 0.000 0.934 57 K CA -0.640 55.451 56.287 -0.326 0.000 0.798 57 K CB 2.172 34.183 32.500 -0.815 0.000 1.204 57 K HN 0.303 nan 8.250 nan 0.000 0.427 58 S N 1.259 116.864 115.700 -0.158 0.000 2.546 58 S HA -0.032 4.439 4.470 0.001 0.000 0.290 58 S C 1.012 175.559 174.600 -0.088 0.000 1.290 58 S CA 0.165 58.320 58.200 -0.075 0.000 1.069 58 S CB 0.200 63.397 63.200 -0.005 0.000 0.846 58 S HN 0.764 nan 8.310 nan 0.000 0.495 59 T N 2.100 116.615 114.554 -0.065 0.000 2.985 59 T HA 0.001 4.352 4.350 0.001 0.000 0.266 59 T C 1.477 176.145 174.700 -0.053 0.000 1.076 59 T CA 0.905 62.967 62.100 -0.063 0.000 1.135 59 T CB -0.279 68.558 68.868 -0.052 0.000 0.890 59 T HN 0.614 nan 8.240 nan 0.000 0.480 60 E N 2.048 122.218 120.200 -0.051 0.000 2.028 60 E HA -0.081 4.270 4.350 0.001 0.000 0.190 60 E C 2.420 179.029 176.600 0.015 0.000 0.984 60 E CA 2.043 58.411 56.400 -0.054 0.000 0.800 60 E CB -0.535 29.060 29.700 -0.176 0.000 0.758 60 E HN 0.736 nan 8.360 nan 0.000 0.448 61 T N -4.152 110.439 114.554 0.062 0.000 3.014 61 T HA 0.267 4.618 4.350 0.001 0.000 0.250 61 T C 1.445 176.150 174.700 0.009 0.000 1.060 61 T CA 0.610 62.747 62.100 0.062 0.000 1.040 61 T CB 0.258 69.184 68.868 0.097 0.000 0.971 61 T HN 0.329 nan 8.240 nan 0.000 0.497 62 G N 1.479 110.253 108.800 -0.043 0.000 2.147 62 G HA2 -0.231 3.729 3.960 0.001 0.000 0.244 62 G HA3 -0.231 3.729 3.960 0.001 0.000 0.244 62 G C -0.281 174.544 174.900 -0.125 0.000 1.005 62 G CA 0.106 45.145 45.100 -0.102 0.000 0.713 62 G HN 0.704 nan 8.290 nan 0.000 0.515 63 Q N -0.875 118.868 119.800 -0.094 0.000 2.235 63 Q HA 0.597 4.937 4.340 0.001 0.000 0.250 63 Q C -0.474 175.440 176.000 -0.143 0.000 0.909 63 Q CA -0.695 55.093 55.803 -0.025 0.000 0.910 63 Q CB 1.066 29.823 28.738 0.033 0.000 1.223 63 Q HN 0.383 nan 8.270 nan 0.000 0.432 64 Y N 0.839 121.131 120.300 -0.012 0.000 2.320 64 Y HA 0.236 4.786 4.550 0.001 0.000 0.324 64 Y C -0.007 175.870 175.900 -0.037 0.000 1.190 64 Y CA -0.806 57.289 58.100 -0.009 0.000 1.215 64 Y CB 0.641 39.098 38.460 -0.005 0.000 1.221 64 Y HN 0.485 nan 8.280 nan 0.000 0.486 65 L N 3.009 124.293 121.223 0.102 0.000 2.380 65 L HA 0.680 5.020 4.340 0.001 0.000 0.273 65 L C -0.288 176.665 176.870 0.137 0.000 1.138 65 L CA 0.055 54.898 54.840 0.006 0.000 0.832 65 L CB -0.106 41.889 42.059 -0.108 0.000 1.124 65 L HN 0.730 nan 8.230 nan 0.000 0.454 66 A N 5.893 128.641 122.820 -0.120 0.000 2.593 66 A HA 0.760 5.080 4.320 0.001 0.000 0.290 66 A C -1.321 176.193 177.584 -0.117 0.000 1.126 66 A CA -0.685 51.261 52.037 -0.152 0.000 0.695 66 A CB 1.425 20.074 19.000 -0.585 0.000 1.290 66 A HN 0.764 nan 8.150 nan 0.000 0.414 67 M N 2.055 121.770 119.600 0.193 0.000 2.259 67 M HA 0.419 4.899 4.480 0.001 0.000 0.304 67 M C -1.221 175.393 176.300 0.523 0.000 1.019 67 M CA -0.641 54.897 55.300 0.396 0.000 0.922 67 M CB 1.417 34.300 32.600 0.471 0.000 1.600 67 M HN 0.951 nan 8.290 nan 0.000 0.433 68 D N 2.627 123.363 120.400 0.559 0.000 2.398 68 D HA 0.131 4.771 4.640 0.001 0.000 0.247 68 D C 0.484 176.970 176.300 0.310 0.000 1.227 68 D CA -0.266 53.958 54.000 0.374 0.000 0.980 68 D CB 0.228 41.117 40.800 0.148 0.000 1.106 68 D HN 0.626 nan 8.370 nan 0.000 0.493 69 T N -0.614 114.093 114.554 0.255 0.000 3.098 69 T HA -0.059 4.291 4.350 0.001 0.000 0.266 69 T C 0.477 175.317 174.700 0.233 0.000 1.145 69 T CA 0.740 62.986 62.100 0.243 0.000 1.092 69 T CB -0.183 68.820 68.868 0.224 0.000 0.908 69 T HN 0.361 nan 8.240 nan 0.000 0.526 70 D N 0.751 121.242 120.400 0.153 0.000 2.271 70 D HA 0.182 4.822 4.640 0.001 0.000 0.206 70 D C 1.605 177.783 176.300 -0.204 0.000 0.967 70 D CA 0.832 54.861 54.000 0.049 0.000 0.867 70 D CB -0.012 40.792 40.800 0.006 0.000 0.960 70 D HN 0.471 nan 8.370 nan 0.000 0.509 71 G N 0.508 109.193 108.800 -0.190 0.000 2.226 71 G HA2 -0.177 3.783 3.960 0.001 0.000 0.176 71 G HA3 -0.177 3.783 3.960 0.001 0.000 0.176 71 G C -0.264 174.515 174.900 -0.202 0.000 1.042 71 G CA -0.426 44.341 45.100 -0.555 0.000 0.732 71 G HN 0.223 nan 8.290 nan 0.000 0.494 72 L N 0.595 121.825 121.223 0.012 0.000 2.333 72 L HA 0.572 4.912 4.340 0.001 0.000 0.280 72 L C 0.843 177.850 176.870 0.228 0.000 1.004 72 L CA -1.042 53.844 54.840 0.077 0.000 0.820 72 L CB 1.659 43.753 42.059 0.059 0.000 1.247 72 L HN 0.047 nan 8.230 nan 0.000 0.416 73 L N 4.335 125.657 121.223 0.164 0.000 2.416 73 L HA 0.285 4.626 4.340 0.001 0.000 0.272 73 L C -0.642 176.362 176.870 0.223 0.000 1.161 73 L CA -0.007 54.925 54.840 0.153 0.000 0.845 73 L CB 0.210 42.299 42.059 0.051 0.000 1.119 73 L HN 0.513 nan 8.230 nan 0.000 0.464 74 Y N 0.422 120.776 120.300 0.090 0.000 2.624 74 Y HA 0.682 5.232 4.550 0.001 0.000 0.334 74 Y C -0.196 175.757 175.900 0.088 0.000 1.155 74 Y CA -1.445 56.698 58.100 0.071 0.000 1.046 74 Y CB 0.907 39.408 38.460 0.067 0.000 1.316 74 Y HN 0.488 nan 8.280 nan 0.000 0.457 75 G N 0.958 109.860 108.800 0.171 0.000 2.370 75 G HA2 0.427 4.388 3.960 0.001 0.000 0.272 75 G HA3 0.427 4.388 3.960 0.001 0.000 0.272 75 G C -1.013 174.024 174.900 0.228 0.000 1.208 75 G CA -0.401 44.760 45.100 0.101 0.000 0.856 75 G HN 0.705 nan 8.290 nan 0.000 0.500 76 S N 1.144 116.944 115.700 0.166 0.000 2.478 76 S HA 0.307 4.777 4.470 0.001 0.000 0.312 76 S C 1.086 175.831 174.600 0.241 0.000 1.094 76 S CA -0.660 57.693 58.200 0.255 0.000 1.081 76 S CB 1.478 64.812 63.200 0.225 0.000 1.007 76 S HN 0.511 nan 8.310 nan 0.000 0.475 77 Q N 2.004 121.915 119.800 0.185 0.000 2.181 77 Q HA 0.033 4.373 4.340 0.001 0.000 0.205 77 Q C 0.930 177.034 176.000 0.173 0.000 0.980 77 Q CA 1.447 57.340 55.803 0.151 0.000 0.862 77 Q CB -0.218 28.580 28.738 0.100 0.000 0.905 77 Q HN 0.820 nan 8.270 nan 0.000 0.429 78 T N -2.587 112.037 114.554 0.115 0.000 2.900 78 T HA 0.565 4.915 4.350 0.001 0.000 0.295 78 T C -2.897 171.645 174.700 -0.264 0.000 1.044 78 T CA -2.413 59.672 62.100 -0.024 0.000 0.995 78 T CB 2.603 71.449 68.868 -0.037 0.000 1.072 78 T HN -0.204 nan 8.240 nan 0.000 0.473 79 P HA 0.275 nan 4.420 nan 0.000 0.275 79 P C -0.956 176.132 177.300 -0.353 0.000 1.228 79 P CA -0.176 62.327 63.100 -0.994 0.000 0.786 79 P CB 0.701 31.407 31.700 -1.656 0.000 0.927 80 N N 1.070 119.686 118.700 -0.139 0.000 3.308 80 N HA 0.044 4.785 4.740 0.001 0.000 0.276 80 N C 0.496 176.023 175.510 0.028 0.000 1.533 80 N CA -0.673 52.363 53.050 -0.023 0.000 0.878 80 N CB 0.578 39.062 38.487 -0.004 0.000 1.566 80 N HN 0.103 nan 8.380 nan 0.000 0.546 81 E N 0.517 120.715 120.200 -0.003 0.000 2.171 81 E HA -0.186 4.164 4.350 0.001 0.000 0.197 81 E C 0.781 177.332 176.600 -0.081 0.000 0.997 81 E CA 1.663 58.034 56.400 -0.048 0.000 0.810 81 E CB -0.344 29.318 29.700 -0.064 0.000 0.738 81 E HN 0.618 nan 8.360 nan 0.000 0.467 82 E N -0.239 119.952 120.200 -0.015 0.000 2.511 82 E HA -0.008 4.342 4.350 0.001 0.000 0.196 82 E C 0.987 177.531 176.600 -0.094 0.000 1.066 82 E CA 0.605 57.004 56.400 -0.003 0.000 0.871 82 E CB -0.003 29.805 29.700 0.179 0.000 0.863 82 E HN 0.402 nan 8.360 nan 0.000 0.520 83 C N 0.282 119.555 119.300 -0.045 0.000 2.674 83 C HA 0.210 4.670 4.460 0.001 0.000 0.276 83 C C 1.187 176.180 174.990 0.004 0.000 1.300 83 C CA -0.556 58.519 59.018 0.096 0.000 1.732 83 C CB -0.327 27.570 27.740 0.262 0.000 2.076 83 C HN 0.243 nan 8.230 nan 0.000 0.548 84 L N 1.762 122.848 121.223 -0.228 0.000 2.410 84 L HA 0.309 4.650 4.340 0.001 0.000 0.273 84 L C -0.722 175.849 176.870 -0.499 0.000 1.144 84 L CA 0.521 55.155 54.840 -0.343 0.000 0.863 84 L CB 0.116 41.969 42.059 -0.345 0.000 1.140 84 L HN 0.175 nan 8.230 nan 0.000 0.463 85 F N 3.040 122.981 119.950 -0.016 0.000 2.546 85 F HA 0.469 4.996 4.527 0.000 0.000 0.320 85 F C -0.036 175.820 175.800 0.093 0.000 1.076 85 F CA -0.704 57.342 58.000 0.076 0.000 0.928 85 F CB 1.643 40.730 39.000 0.145 0.000 1.189 85 F HN 0.157 nan 8.300 nan 0.000 0.465 86 L N 2.418 123.806 121.223 0.276 0.000 2.281 86 L HA 0.309 4.650 4.340 0.001 0.000 0.285 86 L C 0.015 177.004 176.870 0.199 0.000 1.074 86 L CA -0.178 54.763 54.840 0.168 0.000 0.817 86 L CB 0.884 42.999 42.059 0.093 0.000 1.168 86 L HN 0.635 nan 8.230 nan 0.000 0.434 87 E N 5.570 125.852 120.200 0.137 0.000 2.134 87 E HA 0.328 4.679 4.350 0.001 0.000 0.278 87 E C -0.860 175.712 176.600 -0.048 0.000 0.959 87 E CA -0.717 55.675 56.400 -0.013 0.000 0.783 87 E CB 1.209 30.979 29.700 0.117 0.000 1.095 87 E HN 0.453 nan 8.360 nan 0.000 0.399 88 R N 4.930 125.366 120.500 -0.106 0.000 2.532 88 R HA 0.255 4.596 4.340 0.001 0.000 0.297 88 R C -1.447 174.838 176.300 -0.025 0.000 0.984 88 R CA -0.908 55.180 56.100 -0.020 0.000 0.884 88 R CB 1.052 31.382 30.300 0.051 0.000 1.182 88 R HN 0.446 nan 8.270 nan 0.000 0.442 89 L N 4.805 126.032 121.223 0.008 0.000 2.283 89 L HA 0.281 4.621 4.340 0.001 0.000 0.287 89 L C -0.302 176.617 176.870 0.081 0.000 1.073 89 L CA 0.169 55.029 54.840 0.033 0.000 0.822 89 L CB 0.704 42.778 42.059 0.024 0.000 1.186 89 L HN 0.584 nan 8.230 nan 0.000 0.436 90 E N 3.549 123.815 120.200 0.111 0.000 2.371 90 E HA 0.046 4.397 4.350 0.001 0.000 0.257 90 E C 0.765 177.450 176.600 0.142 0.000 1.134 90 E CA -0.174 56.307 56.400 0.136 0.000 0.919 90 E CB 0.532 30.319 29.700 0.146 0.000 1.025 90 E HN 0.612 nan 8.360 nan 0.000 0.438 91 E N 0.984 121.248 120.200 0.106 0.000 2.160 91 E HA -0.208 4.143 4.350 0.001 0.000 0.195 91 E C 1.121 177.671 176.600 -0.084 0.000 0.991 91 E CA 1.101 57.523 56.400 0.036 0.000 0.810 91 E CB -0.087 29.633 29.700 0.032 0.000 0.742 91 E HN 0.395 nan 8.360 nan 0.000 0.466 92 N N 0.540 119.242 118.700 0.003 0.000 2.575 92 N HA -0.165 4.575 4.740 0.001 0.000 0.192 92 N C -0.295 175.234 175.510 0.032 0.000 1.200 92 N CA 0.721 53.771 53.050 -0.000 0.000 0.897 92 N CB -0.101 38.462 38.487 0.127 0.000 0.990 92 N HN 0.148 nan 8.380 nan 0.000 0.449 93 H N -2.843 116.216 119.070 -0.018 0.000 3.080 93 H HA -0.187 4.370 4.556 0.001 0.000 0.254 93 H C -0.953 174.227 175.328 -0.248 0.000 1.179 93 H CA 0.730 56.700 56.048 -0.131 0.000 1.144 93 H CB -2.393 27.254 29.762 -0.191 0.000 1.261 93 H HN 0.412 nan 8.280 nan 0.000 0.333 94 Y N 0.018 120.380 120.300 0.105 0.000 2.596 94 Y HA 0.502 5.052 4.550 0.000 0.000 0.326 94 Y C 1.085 177.012 175.900 0.046 0.000 1.167 94 Y CA -0.764 57.372 58.100 0.060 0.000 1.246 94 Y CB 0.931 39.398 38.460 0.012 0.000 1.347 94 Y HN -0.023 nan 8.280 nan 0.000 0.515 95 N N -0.199 118.646 118.700 0.243 0.000 2.370 95 N HA 0.487 5.228 4.740 0.001 0.000 0.303 95 N C -1.148 174.403 175.510 0.069 0.000 1.103 95 N CA -0.513 52.575 53.050 0.063 0.000 0.848 95 N CB 1.786 40.270 38.487 -0.006 0.000 1.235 95 N HN 0.641 nan 8.380 nan 0.000 0.496 96 T N -1.530 112.964 114.554 -0.100 0.000 2.900 96 T HA 0.600 4.951 4.350 0.001 0.000 0.295 96 T C -1.260 173.354 174.700 -0.143 0.000 1.044 96 T CA -0.607 61.540 62.100 0.078 0.000 0.995 96 T CB 0.841 69.834 68.868 0.209 0.000 1.072 96 T HN 0.266 nan 8.240 nan 0.000 0.473 97 Y N 1.266 121.771 120.300 0.342 0.000 2.338 97 Y HA 0.582 5.133 4.550 0.001 0.000 0.328 97 Y C -0.032 176.081 175.900 0.355 0.000 0.965 97 Y CA -1.179 57.064 58.100 0.239 0.000 1.208 97 Y CB 1.244 39.681 38.460 -0.039 0.000 1.132 97 Y HN 0.602 nan 8.280 nan 0.000 0.469 98 I N 2.206 123.042 120.570 0.443 0.000 2.392 98 I HA 0.204 4.375 4.170 0.001 0.000 0.295 98 I C 0.397 176.761 176.117 0.412 0.000 0.985 98 I CA -0.794 60.682 61.300 0.293 0.000 1.221 98 I CB 1.612 39.628 38.000 0.025 0.000 1.366 98 I HN 0.538 nan 8.210 nan 0.000 0.467 99 S N 5.896 121.833 115.700 0.395 0.000 2.555 99 S HA -0.047 4.423 4.470 0.001 0.000 0.293 99 S C 1.240 175.809 174.600 -0.052 0.000 1.248 99 S CA -0.107 58.177 58.200 0.141 0.000 1.096 99 S CB 0.380 63.771 63.200 0.319 0.000 0.881 99 S HN 0.635 nan 8.310 nan 0.000 0.498 100 K N 4.798 125.065 120.400 -0.223 0.000 2.097 100 K HA -0.077 4.244 4.320 0.001 0.000 0.205 100 K C 1.901 178.377 176.600 -0.207 0.000 1.050 100 K CA 1.546 57.725 56.287 -0.179 0.000 0.938 100 K CB -0.288 32.087 32.500 -0.208 0.000 0.718 100 K HN 0.791 nan 8.250 nan 0.000 0.442 101 K N -0.538 119.705 120.400 -0.262 0.000 2.155 101 K HA -0.096 4.225 4.320 0.001 0.000 0.203 101 K C 0.531 176.796 176.600 -0.559 0.000 1.052 101 K CA 0.896 56.961 56.287 -0.371 0.000 0.948 101 K CB 0.100 32.370 32.500 -0.383 0.000 0.728 101 K HN 0.233 nan 8.250 nan 0.000 0.448 102 H N -0.502 118.430 119.070 -0.230 0.000 2.490 102 H HA 0.240 4.796 4.556 0.001 0.000 0.285 102 H C 0.861 175.978 175.328 -0.353 0.000 1.127 102 H CA 0.221 56.012 56.048 -0.428 0.000 0.993 102 H CB 0.945 30.291 29.762 -0.694 0.000 1.653 102 H HN 0.245 nan 8.280 nan 0.000 0.557 103 A N 1.088 123.799 122.820 -0.181 0.000 1.858 103 A HA -0.199 4.122 4.320 0.001 0.000 0.216 103 A C 2.275 179.764 177.584 -0.158 0.000 1.190 103 A CA 1.642 53.594 52.037 -0.142 0.000 0.617 103 A CB -0.276 18.653 19.000 -0.118 0.000 0.827 103 A HN 0.538 nan 8.150 nan 0.000 0.443 104 E N 0.568 120.667 120.200 -0.168 0.000 2.136 104 E HA -0.314 4.037 4.350 0.001 0.000 0.202 104 E C 1.623 178.141 176.600 -0.137 0.000 1.019 104 E CA 1.989 58.305 56.400 -0.140 0.000 0.819 104 E CB -0.227 29.387 29.700 -0.142 0.000 0.739 104 E HN 0.700 nan 8.360 nan 0.000 0.458 105 K N 0.093 120.364 120.400 -0.216 0.000 2.432 105 K HA 0.045 4.366 4.320 0.001 0.000 0.196 105 K C 0.117 176.710 176.600 -0.012 0.000 1.038 105 K CA 0.595 56.784 56.287 -0.163 0.000 0.986 105 K CB -0.190 32.033 32.500 -0.460 0.000 0.782 105 K HN 0.227 nan 8.250 nan 0.000 0.485 106 N N 0.206 118.854 118.700 -0.087 0.000 2.699 106 N HA -0.138 4.603 4.740 0.001 0.000 0.257 106 N C -1.617 173.854 175.510 -0.064 0.000 1.077 106 N CA -0.213 52.740 53.050 -0.163 0.000 0.702 106 N CB -0.508 37.924 38.487 -0.091 0.000 0.886 106 N HN 0.226 nan 8.380 nan 0.000 0.549 107 W N 2.139 123.277 121.300 -0.270 0.000 2.311 107 W HA 0.429 5.090 4.660 0.000 0.000 0.317 107 W C 0.077 176.526 176.519 -0.117 0.000 1.065 107 W CA -0.458 56.821 57.345 -0.110 0.000 1.364 107 W CB -0.324 29.152 29.460 0.027 0.000 1.233 107 W HN 0.085 nan 8.180 nan 0.000 0.409 108 F N 1.651 121.792 119.950 0.318 0.000 2.370 108 F HA 0.394 4.921 4.527 0.000 0.000 0.324 108 F C 0.608 176.554 175.800 0.243 0.000 1.116 108 F CA -0.961 57.207 58.000 0.281 0.000 1.123 108 F CB 0.496 39.627 39.000 0.218 0.000 1.238 108 F HN -0.290 nan 8.300 nan 0.000 0.536 109 V N 1.635 121.826 119.914 0.461 0.000 2.406 109 V HA 0.682 4.802 4.120 0.001 0.000 0.272 109 V C 0.343 176.708 176.094 0.451 0.000 1.043 109 V CA 0.087 62.530 62.300 0.239 0.000 0.915 109 V CB 0.594 32.349 31.823 -0.113 0.000 0.988 109 V HN 0.907 nan 8.190 nan 0.000 0.466 110 G N 4.598 113.603 108.800 0.343 0.000 2.788 110 G HA2 0.812 4.772 3.960 0.001 0.000 0.293 110 G HA3 0.812 4.772 3.960 0.001 0.000 0.293 110 G C -1.823 173.213 174.900 0.226 0.000 1.392 110 G CA -0.667 44.626 45.100 0.321 0.000 0.810 110 G HN 0.574 nan 8.290 nan 0.000 0.508 111 L N -0.442 120.829 121.223 0.080 0.000 2.506 111 L HA 0.484 4.825 4.340 0.001 0.000 0.257 111 L C -0.269 176.575 176.870 -0.043 0.000 0.964 111 L CA -0.883 53.975 54.840 0.030 0.000 0.836 111 L CB 2.801 44.902 42.059 0.070 0.000 1.384 111 L HN 0.422 nan 8.230 nan 0.000 0.410 112 K N 0.897 121.265 120.400 -0.053 0.000 2.090 112 K HA 0.351 4.672 4.320 0.001 0.000 0.249 112 K C 0.478 177.052 176.600 -0.044 0.000 0.995 112 K CA -0.909 55.344 56.287 -0.057 0.000 0.914 112 K CB 0.997 33.465 32.500 -0.053 0.000 1.057 112 K HN 0.382 nan 8.250 nan 0.000 0.462 113 K N 1.246 121.631 120.400 -0.025 0.000 2.207 113 K HA -0.228 4.093 4.320 0.001 0.000 0.208 113 K C 1.083 177.734 176.600 0.085 0.000 1.046 113 K CA 2.074 58.372 56.287 0.018 0.000 0.929 113 K CB -0.379 32.120 32.500 -0.002 0.000 0.720 113 K HN 0.623 nan 8.250 nan 0.000 0.463 114 N N -1.556 117.139 118.700 -0.008 0.000 2.230 114 N HA 0.100 4.840 4.740 0.001 0.000 0.202 114 N C 0.841 176.103 175.510 -0.413 0.000 1.119 114 N CA 0.642 53.661 53.050 -0.051 0.000 0.851 114 N CB 0.722 39.183 38.487 -0.044 0.000 0.990 114 N HN 0.144 nan 8.380 nan 0.000 0.497 115 G N -0.807 107.658 108.800 -0.560 0.000 2.179 115 G HA2 -0.319 3.642 3.960 0.001 0.000 0.260 115 G HA3 -0.319 3.642 3.960 0.001 0.000 0.260 115 G C 0.052 174.765 174.900 -0.311 0.000 0.977 115 G CA 0.409 45.049 45.100 -0.768 0.000 0.641 115 G HN 0.673 nan 8.290 nan 0.000 0.533 116 S N -0.545 115.038 115.700 -0.196 0.000 2.565 116 S HA 0.410 4.880 4.470 0.001 0.000 0.276 116 S C 1.289 175.852 174.600 -0.062 0.000 1.326 116 S CA 0.285 58.423 58.200 -0.105 0.000 1.045 116 S CB 0.459 63.612 63.200 -0.077 0.000 0.918 116 S HN 1.611 nan 8.310 nan 0.000 0.505 117 C N 5.460 124.739 119.300 -0.035 0.000 2.334 117 C HA 0.140 4.600 4.460 0.001 0.000 0.395 117 C C 0.411 175.392 174.990 -0.015 0.000 1.507 117 C CA 0.098 59.110 59.018 -0.010 0.000 1.494 117 C CB -1.563 26.178 27.740 0.002 0.000 2.509 117 C HN 0.914 nan 8.230 nan 0.000 0.599 118 K N 6.294 126.693 120.400 -0.002 0.000 2.347 118 K HA 0.352 4.673 4.320 0.001 0.000 0.262 118 K C 0.311 176.890 176.600 -0.035 0.000 1.052 118 K CA -0.340 55.938 56.287 -0.015 0.000 0.946 118 K CB 0.351 32.849 32.500 -0.002 0.000 1.220 118 K HN 0.844 nan 8.250 nan 0.000 0.450 119 R N 3.080 123.535 120.500 -0.075 0.000 2.584 119 R HA -0.128 4.212 4.340 0.001 0.000 0.315 119 R C 1.244 177.401 176.300 -0.238 0.000 0.863 119 R CA 0.518 56.523 56.100 -0.157 0.000 1.139 119 R CB -0.173 30.031 30.300 -0.160 0.000 0.880 119 R HN 0.971 nan 8.270 nan 0.000 0.413 120 G N 5.345 113.926 108.800 -0.365 0.000 2.505 120 G HA2 -0.244 3.716 3.960 0.001 0.000 0.220 120 G HA3 -0.244 3.716 3.960 0.001 0.000 0.220 120 G C -0.584 173.885 174.900 -0.718 0.000 1.145 120 G CA 0.476 45.285 45.100 -0.484 0.000 0.761 120 G HN 0.557 nan 8.290 nan 0.000 0.571 121 P HA 0.021 nan 4.420 nan 0.000 0.242 121 P C 0.591 177.812 177.300 -0.132 0.000 1.197 121 P CA 0.552 63.349 63.100 -0.506 0.000 0.765 121 P CB 0.290 31.763 31.700 -0.378 0.000 0.936 122 R N -0.463 119.968 120.500 -0.114 0.000 2.472 122 R HA 0.163 4.504 4.340 0.001 0.000 0.279 122 R C 0.878 177.213 176.300 0.058 0.000 0.953 122 R CA 0.222 56.317 56.100 -0.009 0.000 1.088 122 R CB -0.860 29.420 30.300 -0.033 0.000 1.197 122 R HN 0.189 nan 8.270 nan 0.000 0.536 123 T N -1.061 113.560 114.554 0.112 0.000 2.799 123 T HA 0.330 4.681 4.350 0.001 0.000 0.286 123 T C -0.264 174.642 174.700 0.343 0.000 0.973 123 T CA -0.469 61.760 62.100 0.215 0.000 1.035 123 T CB 1.830 70.897 68.868 0.332 0.000 0.932 123 T HN 0.137 nan 8.240 nan 0.000 0.469 124 H N 2.584 121.723 119.070 0.116 0.000 2.670 124 H HA 0.239 4.795 4.556 0.000 0.000 0.361 124 H C 0.182 175.479 175.328 -0.052 0.000 1.169 124 H CA -0.915 55.219 56.048 0.143 0.000 1.198 124 H CB 1.608 31.418 29.762 0.080 0.000 1.700 124 H HN 0.804 nan 8.280 nan 0.000 0.542 125 Y N 2.788 123.061 120.300 -0.046 0.000 2.256 125 Y HA -0.096 4.455 4.550 0.001 0.000 0.288 125 Y C 1.751 177.673 175.900 0.038 0.000 1.155 125 Y CA 2.137 60.201 58.100 -0.060 0.000 1.203 125 Y CB -0.238 38.245 38.460 0.038 0.000 0.980 125 Y HN 0.680 nan 8.280 nan 0.000 0.530 126 G N 0.388 109.289 108.800 0.168 0.000 3.314 126 G HA2 0.098 4.058 3.960 0.001 0.000 0.238 126 G HA3 0.098 4.058 3.960 0.001 0.000 0.238 126 G C 0.017 174.782 174.900 -0.226 0.000 1.184 126 G CA -0.415 44.570 45.100 -0.193 0.000 0.806 126 G HN 0.370 nan 8.290 nan 0.000 0.536 127 Q N -0.259 119.407 119.800 -0.222 0.000 2.259 127 Q HA 0.325 4.665 4.340 0.001 0.000 0.246 127 Q C 0.562 176.386 176.000 -0.293 0.000 0.920 127 Q CA -0.385 55.286 55.803 -0.218 0.000 0.895 127 Q CB 1.834 30.480 28.738 -0.152 0.000 1.220 127 Q HN 0.066 nan 8.270 nan 0.000 0.439 128 K N 0.793 121.035 120.400 -0.264 0.000 2.296 128 K HA -0.040 4.280 4.320 0.001 0.000 0.200 128 K C 1.721 178.108 176.600 -0.355 0.000 1.048 128 K CA 0.821 56.916 56.287 -0.319 0.000 0.966 128 K CB 0.083 32.429 32.500 -0.257 0.000 0.754 128 K HN 0.680 nan 8.250 nan 0.000 0.466 129 A N 1.642 124.295 122.820 -0.278 0.000 1.972 129 A HA -0.123 4.198 4.320 0.001 0.000 0.219 129 A C 1.949 179.329 177.584 -0.339 0.000 1.169 129 A CA 1.225 53.105 52.037 -0.261 0.000 0.635 129 A CB -0.626 18.292 19.000 -0.137 0.000 0.810 129 A HN 0.470 nan 8.150 nan 0.000 0.446 130 I N -3.025 117.357 120.570 -0.313 0.000 3.793 130 I HA 0.313 4.484 4.170 0.001 0.000 0.315 130 I C -0.282 175.655 176.117 -0.300 0.000 1.275 130 I CA -0.184 60.990 61.300 -0.210 0.000 1.214 130 I CB -0.122 37.699 38.000 -0.299 0.000 1.018 130 I HN -0.015 nan 8.210 nan 0.000 0.439 131 L N 1.952 122.848 121.223 -0.544 0.000 2.265 131 L HA 0.469 4.809 4.340 0.001 0.000 0.288 131 L C -0.907 175.599 176.870 -0.606 0.000 1.058 131 L CA -0.204 54.359 54.840 -0.460 0.000 0.809 131 L CB 0.778 42.456 42.059 -0.635 0.000 1.179 131 L HN 0.021 nan 8.230 nan 0.000 0.429 132 F N 3.602 123.632 119.950 0.134 0.000 2.577 132 F HA 0.602 5.130 4.527 0.001 0.000 0.318 132 F C -0.411 175.586 175.800 0.329 0.000 1.065 132 F CA -0.780 57.353 58.000 0.222 0.000 0.929 132 F CB 2.011 41.176 39.000 0.276 0.000 1.237 132 F HN 0.146 nan 8.300 nan 0.000 0.468 133 L N 4.360 125.882 121.223 0.497 0.000 2.381 133 L HA 0.647 4.988 4.340 0.001 0.000 0.274 133 L C -2.744 174.254 176.870 0.215 0.000 0.988 133 L CA -2.413 52.617 54.840 0.315 0.000 0.824 133 L CB 1.943 44.159 42.059 0.261 0.000 1.263 133 L HN 0.219 nan 8.230 nan 0.000 0.410 134 P HA 0.406 nan 4.420 nan 0.000 0.276 134 P C -1.178 176.152 177.300 0.050 0.000 1.230 134 P CA -0.032 63.135 63.100 0.112 0.000 0.776 134 P CB 0.744 32.510 31.700 0.110 0.000 0.888 135 L N 4.718 125.971 121.223 0.051 0.000 2.393 135 L HA 0.542 4.883 4.340 0.001 0.000 0.260 135 L C -2.547 174.362 176.870 0.066 0.000 1.002 135 L CA -2.651 52.210 54.840 0.034 0.000 0.818 135 L CB 2.588 44.659 42.059 0.020 0.000 1.369 135 L HN 0.099 nan 8.230 nan 0.000 0.412 136 P HA 0.126 nan 4.420 nan 0.000 0.274 136 P C 0.868 178.214 177.300 0.078 0.000 1.231 136 P CA -0.463 62.668 63.100 0.052 0.000 0.790 136 P CB 1.053 32.771 31.700 0.031 0.000 0.951 137 V N 0.236 120.188 119.914 0.063 0.000 2.282 137 V HA -0.249 3.872 4.120 0.001 0.000 0.249 137 V C 1.551 177.683 176.094 0.063 0.000 1.057 137 V CA 2.711 65.052 62.300 0.068 0.000 1.032 137 V CB -1.561 30.281 31.823 0.032 0.000 0.645 137 V HN 0.763 nan 8.190 nan 0.000 0.447 138 S N 0.000 115.725 115.700 0.041 0.000 2.498 138 S HA 0.000 4.470 4.470 0.001 0.000 0.327 138 S CA 0.000 58.218 58.200 0.031 0.000 1.107 138 S CB 0.000 63.208 63.200 0.013 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517