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 1c79_1_A DATA FIRST_RESID 7 DATA SEQUENCE GKYKKGDDAS YFEPTGPYLM VNVTGVDGKG NELLSPHYVE FPIKPGTTLT DATA SEQUENCE KEKIEYYVEW ALDATAYKEF RVVELDPSAK IEVTYYDKNK KKEETKSFPI DATA SEQUENCE TEKGFVVPDL SEHIKNPGFN LITKVVIEKK 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 7 G C 0.000 174.937 174.900 0.061 0.000 0.946 7 G CA 0.000 45.131 45.100 0.051 0.000 0.502 8 K N -0.929 119.518 120.400 0.079 0.000 2.356 8 K HA 0.311 4.630 4.320 -0.001 0.000 0.195 8 K C -0.092 176.577 176.600 0.115 0.000 1.037 8 K CA 0.449 56.776 56.287 0.067 0.000 1.014 8 K CB 0.492 33.026 32.500 0.055 0.000 0.815 8 K HN 0.396 nan 8.250 nan 0.000 0.507 9 Y N 0.880 121.206 120.300 0.044 0.000 2.472 9 Y HA 0.136 4.685 4.550 -0.002 0.000 0.324 9 Y C -1.078 174.860 175.900 0.064 0.000 1.160 9 Y CA -0.909 57.227 58.100 0.060 0.000 1.381 9 Y CB 0.835 39.345 38.460 0.084 0.000 1.125 9 Y HN -0.292 nan 8.280 nan 0.000 0.541 10 K N 4.004 124.548 120.400 0.239 0.000 2.228 10 K HA 0.062 4.382 4.320 -0.001 0.000 0.284 10 K C 0.127 176.784 176.600 0.094 0.000 1.088 10 K CA -0.216 56.147 56.287 0.127 0.000 0.941 10 K CB 0.584 33.141 32.500 0.095 0.000 1.158 10 K HN 0.351 nan 8.250 nan 0.000 0.438 11 K N 1.635 122.070 120.400 0.058 0.000 2.395 11 K HA 0.022 4.341 4.320 -0.001 0.000 0.283 11 K C 0.037 176.664 176.600 0.046 0.000 1.068 11 K CA 0.491 56.800 56.287 0.038 0.000 1.039 11 K CB -0.260 32.287 32.500 0.079 0.000 0.924 11 K HN 0.833 nan 8.250 nan 0.000 0.468 12 G N 5.136 113.958 108.800 0.036 0.000 2.314 12 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.286 12 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.286 12 G C 0.164 175.085 174.900 0.035 0.000 1.270 12 G CA -0.348 44.772 45.100 0.032 0.000 1.277 12 G HN 0.587 nan 8.290 nan 0.000 0.635 13 D N 1.195 121.614 120.400 0.032 0.000 2.095 13 D HA -0.102 4.537 4.640 -0.001 0.000 0.192 13 D C 1.872 178.185 176.300 0.022 0.000 0.990 13 D CA 1.967 55.987 54.000 0.034 0.000 0.836 13 D CB 0.210 41.028 40.800 0.031 0.000 0.979 13 D HN 0.650 nan 8.370 nan 0.000 0.447 14 D N -0.319 120.090 120.400 0.015 0.000 2.473 14 D HA 0.196 4.835 4.640 -0.001 0.000 0.242 14 D C 0.576 176.884 176.300 0.013 0.000 1.106 14 D CA 0.004 54.010 54.000 0.010 0.000 0.854 14 D CB 0.020 40.825 40.800 0.009 0.000 1.192 14 D HN 0.109 nan 8.370 nan 0.000 0.503 15 A N 1.751 124.576 122.820 0.009 0.000 2.587 15 A HA -0.074 4.245 4.320 -0.001 0.000 0.243 15 A C 0.709 178.304 177.584 0.019 0.000 0.998 15 A CA 0.716 52.755 52.037 0.004 0.000 0.872 15 A CB -0.368 18.632 19.000 -0.001 0.000 0.859 15 A HN 0.291 nan 8.150 nan 0.000 0.458 16 S N 1.165 116.876 115.700 0.018 0.000 2.599 16 S HA -0.024 4.445 4.470 -0.001 0.000 0.303 16 S C 0.830 175.441 174.600 0.018 0.000 1.267 16 S CA 0.777 58.998 58.200 0.035 0.000 1.055 16 S CB -0.095 63.128 63.200 0.038 0.000 0.790 16 S HN 0.989 nan 8.310 nan 0.000 0.500 17 Y N 5.545 125.745 120.300 -0.167 0.000 2.420 17 Y HA 0.302 4.851 4.550 -0.001 0.000 0.292 17 Y C -0.031 175.669 175.900 -0.332 0.000 1.119 17 Y CA 0.518 58.429 58.100 -0.315 0.000 1.229 17 Y CB 0.096 38.246 38.460 -0.516 0.000 1.026 17 Y HN 0.624 nan 8.280 nan 0.000 0.554 18 F N 1.565 121.450 119.950 -0.108 0.000 2.450 18 F HA 0.277 4.803 4.527 -0.002 0.000 0.328 18 F C 0.437 176.155 175.800 -0.136 0.000 1.068 18 F CA -1.583 56.315 58.000 -0.170 0.000 1.007 18 F CB 0.323 39.295 39.000 -0.045 0.000 1.251 18 F HN -0.014 nan 8.300 nan 0.000 0.492 19 E N 1.327 121.580 120.200 0.088 0.000 2.418 19 E HA 0.205 4.555 4.350 -0.001 0.000 0.261 19 E C -2.625 173.969 176.600 -0.011 0.000 1.070 19 E CA -1.631 54.760 56.400 -0.016 0.000 0.931 19 E CB -0.334 29.358 29.700 -0.012 0.000 0.954 19 E HN 0.188 nan 8.360 nan 0.000 0.439 20 P HA -0.041 nan 4.420 nan 0.000 0.266 20 P C 0.359 177.672 177.300 0.021 0.000 1.195 20 P CA 0.035 63.084 63.100 -0.084 0.000 0.768 20 P CB 0.758 32.277 31.700 -0.302 0.000 0.838 21 T N -0.758 113.827 114.554 0.052 0.000 3.107 21 T HA 0.359 4.708 4.350 -0.001 0.000 0.249 21 T C 0.737 175.493 174.700 0.094 0.000 1.096 21 T CA 0.275 62.413 62.100 0.064 0.000 1.012 21 T CB -0.353 68.545 68.868 0.049 0.000 0.977 21 T HN 0.484 nan 8.240 nan 0.000 0.527 22 G N 1.433 110.314 108.800 0.136 0.000 2.727 22 G HA2 0.631 4.590 3.960 -0.001 0.000 0.289 22 G HA3 0.631 4.590 3.960 -0.001 0.000 0.289 22 G C -3.268 171.788 174.900 0.259 0.000 1.418 22 G CA -1.691 43.505 45.100 0.159 0.000 0.818 22 G HN -0.036 nan 8.290 nan 0.000 0.486 23 P HA 0.209 nan 4.420 nan 0.000 0.265 23 P C -1.441 176.057 177.300 0.330 0.000 1.187 23 P CA 0.523 63.786 63.100 0.272 0.000 0.766 23 P CB 0.224 32.050 31.700 0.210 0.000 0.820 24 Y N 0.909 121.334 120.300 0.209 0.000 2.588 24 Y HA 0.692 5.241 4.550 -0.001 0.000 0.343 24 Y C -1.564 174.452 175.900 0.192 0.000 1.065 24 Y CA -1.990 56.203 58.100 0.155 0.000 1.038 24 Y CB 0.843 39.374 38.460 0.118 0.000 1.297 24 Y HN 0.207 nan 8.280 nan 0.000 0.467 25 L N 4.104 125.453 121.223 0.212 0.000 2.296 25 L HA 0.612 4.951 4.340 -0.001 0.000 0.286 25 L C -0.962 176.021 176.870 0.187 0.000 1.023 25 L CA -0.858 54.047 54.840 0.107 0.000 0.812 25 L CB 1.517 43.530 42.059 -0.076 0.000 1.223 25 L HN 0.873 nan 8.230 nan 0.000 0.421 26 M N 6.248 125.916 119.600 0.113 0.000 2.114 26 M HA 0.422 4.901 4.480 -0.001 0.000 0.332 26 M C -1.638 174.686 176.300 0.040 0.000 1.014 26 M CA -0.516 54.815 55.300 0.052 0.000 0.956 26 M CB 1.365 34.021 32.600 0.094 0.000 1.551 26 M HN 0.414 nan 8.290 nan 0.000 0.427 27 V N 6.118 126.049 119.914 0.029 0.000 2.394 27 V HA 0.393 4.512 4.120 -0.001 0.000 0.282 27 V C 0.034 176.156 176.094 0.046 0.000 1.031 27 V CA -0.487 61.861 62.300 0.080 0.000 0.881 27 V CB 1.456 33.394 31.823 0.191 0.000 0.982 27 V HN 0.881 nan 8.190 nan 0.000 0.451 28 N N 2.994 121.731 118.700 0.061 0.000 2.752 28 N HA 0.418 5.157 4.740 -0.001 0.000 0.260 28 N C -0.714 174.830 175.510 0.057 0.000 1.562 28 N CA -0.321 52.770 53.050 0.068 0.000 0.788 28 N CB 1.496 40.030 38.487 0.078 0.000 1.192 28 N HN 0.628 nan 8.380 nan 0.000 0.503 29 V N -1.189 118.756 119.914 0.052 0.000 2.834 29 V HA 0.663 4.782 4.120 -0.001 0.000 0.313 29 V C 0.333 176.434 176.094 0.011 0.000 1.060 29 V CA -0.244 62.073 62.300 0.028 0.000 0.989 29 V CB 1.719 33.554 31.823 0.020 0.000 1.041 29 V HN 0.086 nan 8.190 nan 0.000 0.459 30 T N 2.749 117.300 114.554 -0.006 0.000 2.786 30 T HA 0.655 5.004 4.350 -0.001 0.000 0.283 30 T C 0.256 174.923 174.700 -0.054 0.000 0.992 30 T CA 0.110 62.193 62.100 -0.028 0.000 0.954 30 T CB 1.092 69.949 68.868 -0.017 0.000 0.934 30 T HN 1.288 nan 8.240 nan 0.000 0.440 31 G N 2.107 110.839 108.800 -0.112 0.000 2.325 31 G HA2 0.579 4.538 3.960 -0.001 0.000 0.298 31 G HA3 0.579 4.538 3.960 -0.001 0.000 0.298 31 G C -0.145 174.690 174.900 -0.108 0.000 1.134 31 G CA -0.517 44.505 45.100 -0.130 0.000 0.876 31 G HN 0.794 nan 8.290 nan 0.000 0.452 32 V N 0.192 120.082 119.914 -0.041 0.000 3.074 32 V HA 0.827 4.946 4.120 -0.001 0.000 0.314 32 V C -0.486 175.630 176.094 0.036 0.000 1.117 32 V CA -1.167 61.127 62.300 -0.009 0.000 1.014 32 V CB 2.102 33.923 31.823 -0.003 0.000 1.057 32 V HN 0.719 nan 8.190 nan 0.000 0.438 33 D N 1.399 121.831 120.400 0.054 0.000 2.506 33 D HA 0.505 5.144 4.640 -0.001 0.000 0.272 33 D C 1.266 177.598 176.300 0.054 0.000 1.214 33 D CA 0.206 54.255 54.000 0.081 0.000 1.067 33 D CB 0.778 41.635 40.800 0.094 0.000 1.117 33 D HN 0.726 nan 8.370 nan 0.000 0.578 34 G N -0.420 108.412 108.800 0.052 0.000 2.453 34 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.215 34 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.215 34 G C 0.939 175.857 174.900 0.029 0.000 1.201 34 G CA 0.504 45.625 45.100 0.035 0.000 0.784 34 G HN 0.573 nan 8.290 nan 0.000 0.545 35 K N 1.279 121.698 120.400 0.031 0.000 2.699 35 K HA 0.115 4.434 4.320 -0.001 0.000 0.197 35 K C 1.169 177.783 176.600 0.023 0.000 1.017 35 K CA 0.451 56.753 56.287 0.026 0.000 1.006 35 K CB -0.633 31.883 32.500 0.028 0.000 0.819 35 K HN 0.483 nan 8.250 nan 0.000 0.493 36 G N 2.023 110.836 108.800 0.022 0.000 2.324 36 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.292 36 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.292 36 G C -0.773 174.137 174.900 0.017 0.000 1.079 36 G CA -0.413 44.698 45.100 0.017 0.000 1.026 36 G HN 0.400 nan 8.290 nan 0.000 0.506 37 N N 0.079 118.793 118.700 0.022 0.000 2.284 37 N HA 0.337 5.076 4.740 -0.001 0.000 0.300 37 N C -0.385 175.131 175.510 0.010 0.000 1.047 37 N CA -0.595 52.468 53.050 0.021 0.000 0.821 37 N CB 1.841 40.349 38.487 0.035 0.000 1.337 37 N HN 0.553 nan 8.380 nan 0.000 0.482 38 E N 2.720 122.919 120.200 -0.002 0.000 2.257 38 E HA 0.125 4.474 4.350 -0.001 0.000 0.278 38 E C 0.419 176.992 176.600 -0.045 0.000 1.049 38 E CA -0.133 56.250 56.400 -0.027 0.000 0.876 38 E CB 0.536 30.221 29.700 -0.025 0.000 1.035 38 E HN 0.516 nan 8.360 nan 0.000 0.419 39 L N 4.273 125.432 121.223 -0.106 0.000 2.470 39 L HA 0.256 4.595 4.340 -0.001 0.000 0.219 39 L C 0.195 176.821 176.870 -0.407 0.000 1.071 39 L CA -0.031 54.698 54.840 -0.184 0.000 0.850 39 L CB 0.231 42.179 42.059 -0.186 0.000 1.040 39 L HN 0.449 nan 8.230 nan 0.000 0.475 40 L N -0.130 120.860 121.223 -0.389 0.000 2.493 40 L HA 0.449 4.788 4.340 -0.001 0.000 0.265 40 L C -0.405 176.376 176.870 -0.148 0.000 0.954 40 L CA -0.257 54.349 54.840 -0.390 0.000 0.844 40 L CB 2.097 43.735 42.059 -0.701 0.000 1.302 40 L HN -0.042 nan 8.230 nan 0.000 0.405 41 S N 4.389 120.075 115.700 -0.022 0.000 2.610 41 S HA 0.628 5.097 4.470 -0.001 0.000 0.273 41 S C -2.655 172.015 174.600 0.116 0.000 1.274 41 S CA -1.292 56.919 58.200 0.018 0.000 1.023 41 S CB 0.579 63.776 63.200 -0.004 0.000 0.962 41 S HN 0.616 nan 8.310 nan 0.000 0.523 42 P HA 0.131 nan 4.420 nan 0.000 0.263 42 P C -0.942 176.441 177.300 0.140 0.000 1.195 42 P CA 0.328 63.494 63.100 0.110 0.000 0.762 42 P CB 0.066 31.801 31.700 0.060 0.000 0.799 43 H N 1.452 120.528 119.070 0.010 0.000 2.529 43 H HA 0.345 4.900 4.556 -0.001 0.000 0.348 43 H C -0.640 174.731 175.328 0.071 0.000 1.152 43 H CA -0.451 55.615 56.048 0.030 0.000 1.202 43 H CB 0.800 30.554 29.762 -0.012 0.000 1.562 43 H HN 0.365 nan 8.280 nan 0.000 0.515 44 Y N 2.675 123.022 120.300 0.078 0.000 2.365 44 Y HA 0.486 5.035 4.550 -0.001 0.000 0.340 44 Y C -1.155 174.763 175.900 0.030 0.000 1.016 44 Y CA -0.384 57.745 58.100 0.048 0.000 1.196 44 Y CB 0.361 38.829 38.460 0.013 0.000 1.167 44 Y HN 0.347 nan 8.280 nan 0.000 0.509 45 V N 6.407 126.051 119.914 -0.450 0.000 2.760 45 V HA 0.379 4.498 4.120 -0.001 0.000 0.309 45 V C -0.917 174.832 176.094 -0.576 0.000 1.077 45 V CA -1.103 60.953 62.300 -0.408 0.000 0.910 45 V CB 2.031 33.734 31.823 -0.200 0.000 1.008 45 V HN 0.749 nan 8.190 nan 0.000 0.424 46 E N 2.983 122.852 120.200 -0.552 0.000 2.212 46 E HA 0.725 5.074 4.350 -0.001 0.000 0.268 46 E C -1.834 174.477 176.600 -0.480 0.000 0.902 46 E CA -0.499 55.690 56.400 -0.351 0.000 0.779 46 E CB 2.528 32.103 29.700 -0.207 0.000 1.172 46 E HN 0.512 nan 8.360 nan 0.000 0.409 47 F N 2.455 122.449 119.950 0.074 0.000 2.557 47 F HA 0.318 4.844 4.527 -0.002 0.000 0.316 47 F C -2.251 173.609 175.800 0.100 0.000 1.141 47 F CA -2.220 55.833 58.000 0.089 0.000 0.922 47 F CB 1.824 40.846 39.000 0.036 0.000 1.194 47 F HN 0.214 nan 8.300 nan 0.000 0.443 48 P HA 0.450 nan 4.420 nan 0.000 0.275 48 P C -0.839 176.568 177.300 0.178 0.000 1.228 48 P CA -0.020 63.215 63.100 0.224 0.000 0.786 48 P CB 1.656 33.458 31.700 0.170 0.000 0.927 49 I N -2.101 118.537 120.570 0.114 0.000 3.095 49 I HA 0.629 4.798 4.170 -0.001 0.000 0.310 49 I C -0.784 175.336 176.117 0.006 0.000 1.196 49 I CA -1.387 59.928 61.300 0.024 0.000 0.985 49 I CB 2.834 40.772 38.000 -0.104 0.000 1.250 49 I HN 0.095 nan 8.210 nan 0.000 0.446 50 K N 2.823 123.201 120.400 -0.035 0.000 2.259 50 K HA 0.597 4.916 4.320 -0.001 0.000 0.252 50 K C -2.775 173.774 176.600 -0.086 0.000 0.936 50 K CA -1.920 54.347 56.287 -0.033 0.000 0.810 50 K CB 2.505 34.996 32.500 -0.014 0.000 1.143 50 K HN 0.408 nan 8.250 nan 0.000 0.427 51 P HA 0.114 nan 4.420 nan 0.000 0.275 51 P C 0.367 177.624 177.300 -0.071 0.000 1.227 51 P CA 0.443 63.494 63.100 -0.081 0.000 0.781 51 P CB 0.997 32.681 31.700 -0.027 0.000 0.906 52 G N 1.449 110.195 108.800 -0.090 0.000 2.238 52 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.217 52 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.217 52 G C 0.258 175.099 174.900 -0.099 0.000 0.996 52 G CA -0.054 45.002 45.100 -0.072 0.000 0.632 52 G HN 0.631 nan 8.290 nan 0.000 0.503 53 T N 2.107 116.581 114.554 -0.132 0.000 2.899 53 T HA 0.526 4.875 4.350 -0.001 0.000 0.295 53 T C 0.245 174.808 174.700 -0.229 0.000 1.033 53 T CA 0.822 62.833 62.100 -0.149 0.000 1.084 53 T CB 1.460 70.241 68.868 -0.145 0.000 0.979 53 T HN 0.227 nan 8.240 nan 0.000 0.532 54 T N 3.367 117.792 114.554 -0.215 0.000 2.771 54 T HA 0.468 4.817 4.350 -0.001 0.000 0.281 54 T C -0.206 174.296 174.700 -0.331 0.000 0.982 54 T CA -0.583 61.344 62.100 -0.287 0.000 0.978 54 T CB 0.351 69.114 68.868 -0.176 0.000 0.930 54 T HN 0.321 nan 8.240 nan 0.000 0.447 55 L N 4.521 125.404 121.223 -0.568 0.000 2.276 55 L HA 0.422 4.761 4.340 -0.001 0.000 0.286 55 L C 1.064 177.740 176.870 -0.323 0.000 1.024 55 L CA -0.742 53.834 54.840 -0.440 0.000 0.826 55 L CB 1.090 42.804 42.059 -0.575 0.000 1.211 55 L HN 0.762 nan 8.230 nan 0.000 0.422 56 T N -1.521 112.945 114.554 -0.147 0.000 2.897 56 T HA 0.224 4.574 4.350 -0.001 0.000 0.278 56 T C 0.962 175.650 174.700 -0.020 0.000 0.981 56 T CA -0.773 61.286 62.100 -0.067 0.000 0.973 56 T CB 1.969 70.808 68.868 -0.049 0.000 1.092 56 T HN 0.549 nan 8.240 nan 0.000 0.543 57 K N 0.293 120.695 120.400 0.003 0.000 2.057 57 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 57 K C 2.066 178.641 176.600 -0.041 0.000 1.049 57 K CA 1.633 57.919 56.287 -0.001 0.000 0.931 57 K CB -0.179 32.324 32.500 0.004 0.000 0.714 57 K HN 0.727 nan 8.250 nan 0.000 0.440 58 E N 0.311 120.488 120.200 -0.038 0.000 2.110 58 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 58 E C 1.960 178.546 176.600 -0.023 0.000 0.988 58 E CA 1.239 57.613 56.400 -0.044 0.000 0.804 58 E CB 0.086 29.801 29.700 0.025 0.000 0.745 58 E HN 0.309 nan 8.360 nan 0.000 0.458 59 K N 0.321 120.702 120.400 -0.032 0.000 2.103 59 K HA -0.067 4.252 4.320 -0.001 0.000 0.204 59 K C 2.086 178.627 176.600 -0.099 0.000 1.052 59 K CA 0.619 56.848 56.287 -0.098 0.000 0.945 59 K CB 0.089 32.544 32.500 -0.074 0.000 0.722 59 K HN 0.063 nan 8.250 nan 0.000 0.443 60 I N 1.965 122.528 120.570 -0.012 0.000 2.226 60 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 60 I C 1.951 178.009 176.117 -0.099 0.000 1.100 60 I CA 1.610 62.928 61.300 0.029 0.000 1.374 60 I CB -0.969 37.052 38.000 0.035 0.000 1.057 60 I HN 0.256 nan 8.210 nan 0.000 0.413 61 E N 0.049 120.132 120.200 -0.194 0.000 2.085 61 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 61 E C 2.290 178.587 176.600 -0.507 0.000 0.994 61 E CA 1.505 57.711 56.400 -0.323 0.000 0.801 61 E CB -0.301 29.161 29.700 -0.398 0.000 0.743 61 E HN 0.512 nan 8.360 nan 0.000 0.453 62 Y N -0.520 119.469 120.300 -0.518 0.000 2.242 62 Y HA -0.218 4.332 4.550 -0.000 0.000 0.291 62 Y C 2.074 177.164 175.900 -1.350 0.000 1.137 62 Y CA 1.188 58.689 58.100 -0.999 0.000 1.181 62 Y CB -0.272 37.478 38.460 -1.183 0.000 0.989 62 Y HN 0.110 nan 8.280 nan 0.000 0.527 63 Y N -0.944 118.894 120.300 -0.770 0.000 2.181 63 Y HA -0.270 4.279 4.550 -0.001 0.000 0.288 63 Y C 2.610 178.328 175.900 -0.303 0.000 1.146 63 Y CA 1.334 59.039 58.100 -0.659 0.000 1.164 63 Y CB -0.516 37.621 38.460 -0.537 0.000 0.982 63 Y HN 0.084 nan 8.280 nan 0.000 0.515 64 V N -1.523 118.354 119.914 -0.060 0.000 2.427 64 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 64 V C 1.766 177.877 176.094 0.028 0.000 1.051 64 V CA 2.148 64.464 62.300 0.027 0.000 1.048 64 V CB -0.559 31.263 31.823 -0.001 0.000 0.666 64 V HN 0.388 nan 8.190 nan 0.000 0.456 65 E N -0.579 119.562 120.200 -0.097 0.000 2.077 65 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 65 E C 1.985 178.710 176.600 0.208 0.000 0.989 65 E CA 1.938 58.340 56.400 0.003 0.000 0.800 65 E CB -0.195 29.448 29.700 -0.095 0.000 0.746 65 E HN 0.838 nan 8.360 nan 0.000 0.452 66 W N -0.080 121.309 121.300 0.149 0.000 2.425 66 W HA 0.057 4.717 4.660 -0.000 0.000 0.277 66 W C 2.213 178.919 176.519 0.313 0.000 1.231 66 W CA 0.698 58.175 57.345 0.221 0.000 1.248 66 W CB -0.964 28.631 29.460 0.225 0.000 1.117 66 W HN 0.136 nan 8.180 nan 0.000 0.568 67 A N 0.143 123.272 122.820 0.516 0.000 2.015 67 A HA -0.077 4.242 4.320 -0.001 0.000 0.219 67 A C 2.083 179.768 177.584 0.167 0.000 1.163 67 A CA 1.040 53.299 52.037 0.371 0.000 0.646 67 A CB -0.829 18.364 19.000 0.322 0.000 0.806 67 A HN 0.237 nan 8.150 nan 0.000 0.448 68 L N -0.559 120.754 121.223 0.151 0.000 2.217 68 L HA -0.107 4.233 4.340 -0.001 0.000 0.211 68 L C 1.324 178.248 176.870 0.090 0.000 1.107 68 L CA 0.796 55.679 54.840 0.071 0.000 0.783 68 L CB -0.518 41.608 42.059 0.112 0.000 0.919 68 L HN 0.239 nan 8.230 nan 0.000 0.442 69 D N 0.649 121.151 120.400 0.170 0.000 2.350 69 D HA -0.089 4.550 4.640 -0.001 0.000 0.216 69 D C 1.926 178.273 176.300 0.078 0.000 0.968 69 D CA 1.033 55.125 54.000 0.153 0.000 0.894 69 D CB 0.250 41.169 40.800 0.198 0.000 0.909 69 D HN 0.304 nan 8.370 nan 0.000 0.520 70 A N 0.219 123.055 122.820 0.026 0.000 2.251 70 A HA 0.126 4.446 4.320 -0.001 0.000 0.209 70 A C 1.301 178.746 177.584 -0.232 0.000 1.187 70 A CA 0.550 52.554 52.037 -0.056 0.000 0.823 70 A CB -0.064 18.915 19.000 -0.034 0.000 0.846 70 A HN 0.290 nan 8.150 nan 0.000 0.486 71 T N -5.657 108.744 114.554 -0.255 0.000 2.807 71 T HA 0.625 4.975 4.350 -0.001 0.000 0.277 71 T C 1.098 175.712 174.700 -0.143 0.000 1.006 71 T CA 0.073 61.915 62.100 -0.429 0.000 1.006 71 T CB 1.246 69.786 68.868 -0.546 0.000 1.274 71 T HN 0.423 nan 8.240 nan 0.000 0.569 72 A N -0.824 122.025 122.820 0.049 0.000 2.172 72 A HA 0.134 4.453 4.320 -0.001 0.000 0.216 72 A C 1.273 178.973 177.584 0.193 0.000 1.154 72 A CA 0.657 52.905 52.037 0.352 0.000 0.701 72 A CB -1.184 18.076 19.000 0.434 0.000 0.789 72 A HN 0.822 nan 8.150 nan 0.000 0.465 73 Y N 0.584 120.838 120.300 -0.076 0.000 2.583 73 Y HA 0.031 4.580 4.550 -0.001 0.000 0.294 73 Y C 1.974 177.929 175.900 0.092 0.000 1.170 73 Y CA 0.074 58.087 58.100 -0.145 0.000 1.265 73 Y CB 0.185 38.340 38.460 -0.508 0.000 1.119 73 Y HN 0.450 nan 8.280 nan 0.000 0.522 74 K N -0.659 119.862 120.400 0.203 0.000 2.228 74 K HA -0.223 4.096 4.320 -0.001 0.000 0.205 74 K C 0.468 177.211 176.600 0.237 0.000 1.045 74 K CA 1.588 57.994 56.287 0.199 0.000 0.931 74 K CB -0.034 32.564 32.500 0.163 0.000 0.727 74 K HN 0.240 nan 8.250 nan 0.000 0.458 75 E N 0.315 120.681 120.200 0.276 0.000 2.476 75 E HA 0.141 4.491 4.350 -0.001 0.000 0.191 75 E C -0.391 176.352 176.600 0.238 0.000 1.064 75 E CA 0.073 56.603 56.400 0.216 0.000 0.866 75 E CB -0.211 29.562 29.700 0.121 0.000 0.952 75 E HN 0.185 nan 8.360 nan 0.000 0.492 76 F N 0.598 120.598 119.950 0.082 0.000 2.403 76 F HA 0.407 4.933 4.527 -0.002 0.000 0.326 76 F C 1.072 176.921 175.800 0.080 0.000 1.081 76 F CA -0.730 57.326 58.000 0.093 0.000 1.041 76 F CB 0.913 40.022 39.000 0.181 0.000 1.234 76 F HN -0.365 nan 8.300 nan 0.000 0.503 77 R N 0.217 120.827 120.500 0.184 0.000 2.732 77 R HA 0.644 4.984 4.340 -0.001 0.000 0.278 77 R C -1.394 174.954 176.300 0.080 0.000 0.976 77 R CA -1.114 55.041 56.100 0.093 0.000 0.963 77 R CB 2.084 32.399 30.300 0.025 0.000 1.150 77 R HN 0.340 nan 8.270 nan 0.000 0.478 78 V N 2.788 122.701 119.914 -0.002 0.000 2.555 78 V HA 0.010 4.130 4.120 -0.001 0.000 0.286 78 V C 0.928 177.000 176.094 -0.038 0.000 1.044 78 V CA 0.232 62.517 62.300 -0.026 0.000 1.026 78 V CB 1.527 33.287 31.823 -0.106 0.000 0.981 78 V HN 0.657 nan 8.190 nan 0.000 0.480 79 V N 3.612 123.523 119.914 -0.006 0.000 2.581 79 V HA 0.224 4.344 4.120 -0.001 0.000 0.240 79 V C 0.660 176.740 176.094 -0.024 0.000 1.054 79 V CA 0.797 63.090 62.300 -0.011 0.000 1.076 79 V CB 0.239 32.071 31.823 0.014 0.000 0.748 79 V HN 0.922 nan 8.190 nan 0.000 0.474 80 E N -0.015 120.175 120.200 -0.016 0.000 2.343 80 E HA 0.309 4.658 4.350 -0.001 0.000 0.288 80 E C -1.980 174.611 176.600 -0.015 0.000 0.907 80 E CA -0.594 55.795 56.400 -0.019 0.000 0.792 80 E CB 1.939 31.634 29.700 -0.008 0.000 1.275 80 E HN 0.121 nan 8.360 nan 0.000 0.402 81 L N 3.902 125.112 121.223 -0.023 0.000 2.305 81 L HA 0.257 4.596 4.340 -0.001 0.000 0.281 81 L C -0.109 176.758 176.870 -0.005 0.000 1.085 81 L CA 0.050 54.880 54.840 -0.016 0.000 0.813 81 L CB 1.031 43.075 42.059 -0.024 0.000 1.157 81 L HN 0.549 nan 8.230 nan 0.000 0.436 82 D N 7.027 127.428 120.400 0.000 0.000 2.581 82 D HA -0.055 4.584 4.640 -0.001 0.000 0.238 82 D C -1.527 174.777 176.300 0.006 0.000 1.145 82 D CA -0.772 53.230 54.000 0.004 0.000 0.866 82 D CB 1.248 42.052 40.800 0.006 0.000 1.151 82 D HN 0.449 nan 8.370 nan 0.000 0.500 83 P HA -0.139 nan 4.420 nan 0.000 0.222 83 P C 0.884 178.190 177.300 0.010 0.000 1.147 83 P CA 0.788 63.893 63.100 0.007 0.000 0.790 83 P CB 0.130 31.832 31.700 0.005 0.000 0.780 84 S N -1.459 114.246 115.700 0.007 0.000 2.593 84 S HA 0.339 4.808 4.470 -0.001 0.000 0.217 84 S C 1.119 175.725 174.600 0.009 0.000 0.966 84 S CA -0.285 57.918 58.200 0.006 0.000 0.914 84 S CB -0.754 62.447 63.200 0.001 0.000 0.776 84 S HN 0.211 nan 8.310 nan 0.000 0.523 85 A N 2.227 125.056 122.820 0.016 0.000 2.483 85 A HA 0.492 4.811 4.320 -0.001 0.000 0.238 85 A C 0.349 177.953 177.584 0.033 0.000 1.070 85 A CA -0.333 51.718 52.037 0.024 0.000 0.770 85 A CB 0.174 19.192 19.000 0.031 0.000 1.008 85 A HN 0.752 nan 8.150 nan 0.000 0.497 86 K N 0.764 121.185 120.400 0.036 0.000 2.509 86 K HA 0.688 5.007 4.320 -0.001 0.000 0.266 86 K C -1.505 175.137 176.600 0.070 0.000 0.987 86 K CA -0.923 55.388 56.287 0.040 0.000 0.868 86 K CB 1.329 33.826 32.500 -0.005 0.000 1.421 86 K HN 0.312 nan 8.250 nan 0.000 0.444 87 I N 2.091 122.725 120.570 0.106 0.000 2.312 87 I HA 0.270 4.439 4.170 -0.001 0.000 0.290 87 I C -0.408 175.814 176.117 0.174 0.000 1.008 87 I CA -0.269 61.142 61.300 0.185 0.000 1.226 87 I CB 1.126 39.312 38.000 0.310 0.000 1.371 87 I HN 0.712 nan 8.210 nan 0.000 0.468 88 E N 4.510 124.776 120.200 0.109 0.000 2.195 88 E HA 0.600 4.950 4.350 -0.001 0.000 0.271 88 E C -1.205 175.387 176.600 -0.012 0.000 0.923 88 E CA -0.684 55.733 56.400 0.030 0.000 0.790 88 E CB 3.494 33.181 29.700 -0.021 0.000 1.155 88 E HN 0.300 nan 8.360 nan 0.000 0.402 89 V N 2.252 122.125 119.914 -0.069 0.000 2.709 89 V HA 0.487 4.606 4.120 -0.001 0.000 0.308 89 V C -1.243 174.809 176.094 -0.069 0.000 1.062 89 V CA -0.158 62.020 62.300 -0.204 0.000 0.901 89 V CB 2.260 33.721 31.823 -0.604 0.000 1.003 89 V HN 0.712 nan 8.190 nan 0.000 0.425 90 T N 7.119 121.643 114.554 -0.049 0.000 2.824 90 T HA 0.800 5.149 4.350 -0.001 0.000 0.282 90 T C -1.384 173.362 174.700 0.078 0.000 0.993 90 T CA -0.211 61.868 62.100 -0.035 0.000 0.967 90 T CB 1.233 70.068 68.868 -0.054 0.000 0.960 90 T HN 0.877 nan 8.240 nan 0.000 0.441 91 Y N 0.322 120.592 120.300 -0.050 0.000 2.689 91 Y HA 0.688 5.237 4.550 -0.001 0.000 0.333 91 Y C -1.990 173.932 175.900 0.036 0.000 1.208 91 Y CA -1.954 56.148 58.100 0.004 0.000 1.055 91 Y CB 0.856 39.310 38.460 -0.010 0.000 1.304 91 Y HN 0.552 nan 8.280 nan 0.000 0.455 92 Y N 2.696 123.003 120.300 0.012 0.000 2.350 92 Y HA 0.310 4.859 4.550 -0.001 0.000 0.340 92 Y C -0.099 175.831 175.900 0.050 0.000 1.006 92 Y CA -0.758 57.311 58.100 -0.050 0.000 1.166 92 Y CB 0.700 39.173 38.460 0.022 0.000 1.168 92 Y HN 0.769 nan 8.280 nan 0.000 0.502 93 D N 6.052 126.194 120.400 -0.430 0.000 2.325 93 D HA 0.063 4.702 4.640 -0.001 0.000 0.251 93 D C 0.573 176.744 176.300 -0.216 0.000 1.196 93 D CA 0.119 53.901 54.000 -0.363 0.000 0.866 93 D CB 1.080 41.633 40.800 -0.412 0.000 1.101 93 D HN 0.740 nan 8.370 nan 0.000 0.476 94 K N 3.002 123.526 120.400 0.207 0.000 2.034 94 K HA -0.222 4.097 4.320 -0.001 0.000 0.214 94 K C 1.562 178.208 176.600 0.076 0.000 1.051 94 K CA 1.703 58.106 56.287 0.194 0.000 0.931 94 K CB 0.004 32.654 32.500 0.251 0.000 0.715 94 K HN 0.535 nan 8.250 nan 0.000 0.446 95 N N 0.653 119.411 118.700 0.096 0.000 2.022 95 N HA -0.148 4.592 4.740 -0.001 0.000 0.194 95 N C 1.641 177.138 175.510 -0.021 0.000 1.057 95 N CA 1.148 54.226 53.050 0.047 0.000 0.849 95 N CB -0.068 38.469 38.487 0.083 0.000 1.044 95 N HN 0.106 nan 8.380 nan 0.000 0.424 96 K N 0.681 121.040 120.400 -0.068 0.000 2.283 96 K HA -0.005 4.314 4.320 -0.001 0.000 0.202 96 K C 0.080 176.583 176.600 -0.163 0.000 1.048 96 K CA 0.605 56.828 56.287 -0.106 0.000 0.948 96 K CB 0.105 32.529 32.500 -0.126 0.000 0.742 96 K HN 0.056 nan 8.250 nan 0.000 0.458 97 K N 0.575 120.814 120.400 -0.269 0.000 3.192 97 K HA -0.161 4.158 4.320 -0.001 0.000 0.278 97 K C -1.111 175.179 176.600 -0.516 0.000 1.164 97 K CA 1.004 57.065 56.287 -0.376 0.000 0.816 97 K CB -1.155 31.297 32.500 -0.079 0.000 1.256 97 K HN 0.245 nan 8.250 nan 0.000 0.497 98 K N -0.068 119.969 120.400 -0.604 0.000 2.395 98 K HA 0.430 4.750 4.320 -0.001 0.000 0.245 98 K C -0.490 175.834 176.600 -0.460 0.000 1.017 98 K CA -1.143 54.910 56.287 -0.389 0.000 0.852 98 K CB 1.992 34.356 32.500 -0.227 0.000 1.311 98 K HN 0.127 nan 8.250 nan 0.000 0.452 99 E N 1.322 121.412 120.200 -0.183 0.000 2.301 99 E HA 0.085 4.435 4.350 -0.001 0.000 0.275 99 E C -1.191 175.227 176.600 -0.304 0.000 1.030 99 E CA -0.190 56.114 56.400 -0.159 0.000 0.852 99 E CB 1.168 30.853 29.700 -0.025 0.000 1.060 99 E HN 0.496 nan 8.360 nan 0.000 0.401 100 E N 1.731 121.628 120.200 -0.505 0.000 2.340 100 E HA 0.368 4.717 4.350 -0.001 0.000 0.273 100 E C -1.676 174.637 176.600 -0.479 0.000 0.891 100 E CA -0.685 55.415 56.400 -0.499 0.000 0.757 100 E CB 2.208 31.546 29.700 -0.604 0.000 1.231 100 E HN 0.382 nan 8.360 nan 0.000 0.439 101 T N 3.426 117.812 114.554 -0.279 0.000 2.879 101 T HA 0.383 4.732 4.350 -0.001 0.000 0.290 101 T C -1.151 173.452 174.700 -0.162 0.000 0.993 101 T CA -0.917 61.069 62.100 -0.189 0.000 0.975 101 T CB 0.903 69.684 68.868 -0.146 0.000 0.981 101 T HN 0.171 nan 8.240 nan 0.000 0.439 102 K N 2.122 122.441 120.400 -0.135 0.000 2.164 102 K HA 0.731 5.050 4.320 -0.001 0.000 0.258 102 K C -0.559 175.795 176.600 -0.410 0.000 0.951 102 K CA -0.781 55.340 56.287 -0.277 0.000 0.844 102 K CB 2.117 34.482 32.500 -0.225 0.000 1.099 102 K HN 0.463 nan 8.250 nan 0.000 0.435 103 S N 1.746 117.085 115.700 -0.602 0.000 2.513 103 S HA 0.684 5.154 4.470 -0.001 0.000 0.299 103 S C -1.019 173.063 174.600 -0.863 0.000 1.087 103 S CA -0.686 57.206 58.200 -0.513 0.000 1.012 103 S CB 0.530 63.564 63.200 -0.277 0.000 1.044 103 S HN 0.342 nan 8.310 nan 0.000 0.485 104 F N 2.312 122.094 119.950 -0.280 0.000 2.529 104 F HA 0.527 5.054 4.527 -0.001 0.000 0.320 104 F C -2.576 173.038 175.800 -0.309 0.000 1.118 104 F CA -2.146 55.553 58.000 -0.501 0.000 0.915 104 F CB 1.762 39.971 39.000 -1.319 0.000 1.161 104 F HN 0.288 nan 8.300 nan 0.000 0.445 105 P HA 0.394 nan 4.420 nan 0.000 0.284 105 P C -0.615 176.773 177.300 0.145 0.000 1.258 105 P CA -0.452 62.676 63.100 0.046 0.000 0.824 105 P CB 1.098 32.819 31.700 0.037 0.000 1.038 106 I N 1.821 122.471 120.570 0.133 0.000 2.308 106 I HA 0.253 4.422 4.170 -0.001 0.000 0.293 106 I C 0.826 177.012 176.117 0.115 0.000 1.078 106 I CA 0.239 61.637 61.300 0.162 0.000 1.292 106 I CB 0.102 38.172 38.000 0.116 0.000 1.423 106 I HN 0.379 nan 8.210 nan 0.000 0.493 107 T N 0.770 115.403 114.554 0.132 0.000 2.888 107 T HA 0.382 4.731 4.350 -0.001 0.000 0.288 107 T C 0.799 175.535 174.700 0.060 0.000 1.063 107 T CA -0.819 61.332 62.100 0.085 0.000 1.010 107 T CB 2.077 71.000 68.868 0.091 0.000 1.214 107 T HN 0.410 nan 8.240 nan 0.000 0.533 108 E N 0.509 120.732 120.200 0.038 0.000 2.047 108 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 108 E C 1.878 178.488 176.600 0.018 0.000 0.987 108 E CA 1.101 57.513 56.400 0.021 0.000 0.799 108 E CB -0.138 29.571 29.700 0.015 0.000 0.752 108 E HN 0.671 nan 8.360 nan 0.000 0.449 109 K N 0.184 120.601 120.400 0.028 0.000 2.057 109 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 109 K C 0.863 177.473 176.600 0.017 0.000 1.049 109 K CA 1.097 57.397 56.287 0.022 0.000 0.931 109 K CB 0.012 32.532 32.500 0.034 0.000 0.714 109 K HN 0.230 nan 8.250 nan 0.000 0.440 110 G N -0.493 108.340 108.800 0.055 0.000 2.685 110 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.387 110 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.387 110 G C -0.585 174.386 174.900 0.118 0.000 1.324 110 G CA -0.256 44.874 45.100 0.051 0.000 0.878 110 G HN 0.367 nan 8.290 nan 0.000 0.527 111 F N -2.179 117.754 119.950 -0.029 0.000 2.629 111 F HA 0.825 5.351 4.527 -0.001 0.000 0.316 111 F C -0.126 175.595 175.800 -0.133 0.000 1.081 111 F CA -1.630 56.341 58.000 -0.048 0.000 0.954 111 F CB 1.363 40.351 39.000 -0.021 0.000 1.337 111 F HN 0.583 nan 8.300 nan 0.000 0.474 112 V N 2.487 122.352 119.914 -0.082 0.000 2.509 112 V HA 0.339 4.458 4.120 -0.001 0.000 0.284 112 V C 0.053 176.038 176.094 -0.181 0.000 1.047 112 V CA -1.058 61.124 62.300 -0.196 0.000 0.952 112 V CB 1.173 32.952 31.823 -0.073 0.000 0.988 112 V HN 0.738 nan 8.190 nan 0.000 0.469 113 V N 8.078 127.800 119.914 -0.320 0.000 2.493 113 V HA 0.110 4.229 4.120 -0.001 0.000 0.292 113 V C -1.443 174.562 176.094 -0.148 0.000 1.016 113 V CA -0.701 61.401 62.300 -0.329 0.000 1.097 113 V CB 0.443 32.006 31.823 -0.433 0.000 0.947 113 V HN 0.806 nan 8.190 nan 0.000 0.479 114 P HA 0.176 nan 4.420 nan 0.000 0.276 114 P C -0.870 176.486 177.300 0.093 0.000 1.252 114 P CA -0.449 62.699 63.100 0.080 0.000 0.802 114 P CB 0.982 32.805 31.700 0.205 0.000 1.035 115 D N 1.512 121.955 120.400 0.072 0.000 2.454 115 D HA 0.194 4.834 4.640 -0.001 0.000 0.225 115 D C 0.519 176.840 176.300 0.036 0.000 1.081 115 D CA -0.322 53.708 54.000 0.051 0.000 0.864 115 D CB 0.027 40.841 40.800 0.023 0.000 1.040 115 D HN 0.213 nan 8.370 nan 0.000 0.517 116 L N 2.648 123.887 121.223 0.026 0.000 2.667 116 L HA 0.024 4.363 4.340 -0.001 0.000 0.232 116 L C 2.287 179.120 176.870 -0.062 0.000 1.138 116 L CA -0.070 54.730 54.840 -0.068 0.000 0.921 116 L CB -0.048 41.868 42.059 -0.238 0.000 1.180 116 L HN 0.299 nan 8.230 nan 0.000 0.487 117 S N -0.305 115.381 115.700 -0.024 0.000 2.423 117 S HA -0.300 4.169 4.470 -0.001 0.000 0.238 117 S C 1.698 176.258 174.600 -0.067 0.000 1.028 117 S CA 1.643 59.831 58.200 -0.019 0.000 1.000 117 S CB -0.275 62.925 63.200 0.000 0.000 0.797 117 S HN 0.579 nan 8.310 nan 0.000 0.487 118 E N 0.504 120.613 120.200 -0.153 0.000 2.209 118 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 118 E C 1.473 177.874 176.600 -0.331 0.000 0.993 118 E CA 1.509 57.745 56.400 -0.275 0.000 0.819 118 E CB -0.093 29.351 29.700 -0.428 0.000 0.745 118 E HN 0.896 nan 8.360 nan 0.000 0.477 119 H N -1.472 117.582 119.070 -0.026 0.000 2.681 119 H HA 0.370 4.925 4.556 -0.001 0.000 0.268 119 H C 0.209 175.570 175.328 0.055 0.000 0.967 119 H CA 0.354 56.419 56.048 0.028 0.000 1.233 119 H CB 1.372 31.148 29.762 0.023 0.000 1.445 119 H HN 0.023 nan 8.280 nan 0.000 0.494 120 I N 0.211 120.847 120.570 0.109 0.000 2.710 120 I HA 0.132 4.301 4.170 -0.001 0.000 0.290 120 I C -0.247 175.912 176.117 0.070 0.000 1.318 120 I CA -0.707 60.655 61.300 0.103 0.000 1.045 120 I CB 1.616 39.690 38.000 0.124 0.000 1.307 120 I HN -0.197 nan 8.210 nan 0.000 0.424 121 K N 4.527 124.973 120.400 0.077 0.000 2.228 121 K HA 0.135 4.454 4.320 -0.001 0.000 0.202 121 K C 0.299 176.966 176.600 0.112 0.000 1.051 121 K CA 1.478 57.810 56.287 0.075 0.000 0.960 121 K CB 0.029 32.567 32.500 0.063 0.000 0.743 121 K HN 0.712 nan 8.250 nan 0.000 0.458 122 N N 0.649 119.435 118.700 0.143 0.000 2.757 122 N HA 0.222 4.962 4.740 -0.001 0.000 0.296 122 N C -2.934 172.721 175.510 0.242 0.000 1.874 122 N CA -1.931 51.257 53.050 0.230 0.000 0.885 122 N CB 0.573 39.211 38.487 0.253 0.000 1.242 122 N HN -0.010 nan 8.380 nan 0.000 0.488 123 P HA 0.190 nan 4.420 nan 0.000 0.269 123 P C 0.284 177.415 177.300 -0.281 0.000 1.209 123 P CA 0.149 63.225 63.100 -0.040 0.000 0.776 123 P CB 1.000 32.637 31.700 -0.105 0.000 0.876 124 G N 2.336 110.859 108.800 -0.461 0.000 2.428 124 G HA2 0.450 4.410 3.960 -0.001 0.000 0.320 124 G HA3 0.450 4.410 3.960 -0.001 0.000 0.320 124 G C -0.924 173.677 174.900 -0.499 0.000 1.098 124 G CA -0.399 44.199 45.100 -0.836 0.000 0.984 124 G HN 0.256 nan 8.290 nan 0.000 0.444 125 F N 1.641 121.391 119.950 -0.333 0.000 2.413 125 F HA 0.227 4.753 4.527 -0.001 0.000 0.359 125 F C 0.960 176.721 175.800 -0.066 0.000 1.122 125 F CA -0.418 57.523 58.000 -0.099 0.000 1.160 125 F CB 0.934 39.910 39.000 -0.041 0.000 1.146 125 F HN 0.371 nan 8.300 nan 0.000 0.514 126 N N 3.905 122.647 118.700 0.069 0.000 2.434 126 N HA 0.403 5.142 4.740 -0.001 0.000 0.272 126 N C -1.339 174.227 175.510 0.094 0.000 1.040 126 N CA -0.735 52.357 53.050 0.070 0.000 0.956 126 N CB 1.394 39.906 38.487 0.043 0.000 1.108 126 N HN 0.339 nan 8.380 nan 0.000 0.481 127 L N 5.167 126.441 121.223 0.086 0.000 2.295 127 L HA 0.514 4.853 4.340 -0.001 0.000 0.281 127 L C -1.314 175.593 176.870 0.063 0.000 1.018 127 L CA -0.324 54.564 54.840 0.080 0.000 0.841 127 L CB 0.442 42.550 42.059 0.081 0.000 1.218 127 L HN 0.509 nan 8.230 nan 0.000 0.424 128 I N 5.581 126.182 120.570 0.052 0.000 2.466 128 I HA 0.512 4.681 4.170 -0.001 0.000 0.279 128 I C -0.399 175.737 176.117 0.031 0.000 1.033 128 I CA -0.177 61.148 61.300 0.042 0.000 1.123 128 I CB 1.269 39.292 38.000 0.039 0.000 1.237 128 I HN 0.644 nan 8.210 nan 0.000 0.460 129 T N 1.996 116.567 114.554 0.028 0.000 2.645 129 T HA 0.512 4.861 4.350 -0.001 0.000 0.300 129 T C -0.625 174.082 174.700 0.012 0.000 1.210 129 T CA -1.150 60.960 62.100 0.018 0.000 1.034 129 T CB 2.119 70.998 68.868 0.018 0.000 1.537 129 T HN 0.258 nan 8.240 nan 0.000 0.492 130 K N -0.079 120.325 120.400 0.006 0.000 2.203 130 K HA 0.798 5.117 4.320 -0.001 0.000 0.251 130 K C -1.549 175.050 176.600 -0.001 0.000 0.944 130 K CA -0.926 55.361 56.287 -0.001 0.000 0.829 130 K CB 2.271 34.770 32.500 -0.001 0.000 1.125 130 K HN 0.455 nan 8.250 nan 0.000 0.430 131 V N 2.457 122.368 119.914 -0.005 0.000 2.733 131 V HA 0.308 4.427 4.120 -0.001 0.000 0.306 131 V C -1.242 174.856 176.094 0.008 0.000 1.084 131 V CA -0.787 61.512 62.300 -0.001 0.000 0.905 131 V CB 2.055 33.875 31.823 -0.005 0.000 1.010 131 V HN 0.472 nan 8.190 nan 0.000 0.424 132 V N 7.930 127.854 119.914 0.016 0.000 2.488 132 V HA 0.450 4.570 4.120 -0.001 0.000 0.277 132 V C 0.297 176.428 176.094 0.061 0.000 1.046 132 V CA 0.071 62.393 62.300 0.036 0.000 0.986 132 V CB 0.953 32.794 31.823 0.030 0.000 0.989 132 V HN 0.786 nan 8.190 nan 0.000 0.475 133 I N 2.427 123.068 120.570 0.118 0.000 2.785 133 I HA 0.907 5.077 4.170 -0.001 0.000 0.302 133 I C -0.512 175.785 176.117 0.301 0.000 1.069 133 I CA -0.742 60.683 61.300 0.208 0.000 1.045 133 I CB 2.376 40.535 38.000 0.265 0.000 1.236 133 I HN 0.764 nan 8.210 nan 0.000 0.429 134 E N 3.609 123.959 120.200 0.250 0.000 2.367 134 E HA 0.429 4.778 4.350 -0.001 0.000 0.273 134 E C -1.584 174.840 176.600 -0.294 0.000 0.903 134 E CA -1.144 55.292 56.400 0.060 0.000 0.764 134 E CB 2.584 32.282 29.700 -0.003 0.000 1.252 134 E HN 0.677 nan 8.360 nan 0.000 0.446 135 K N 1.843 121.799 120.400 -0.740 0.000 2.270 135 K HA 0.166 4.485 4.320 -0.001 0.000 0.276 135 K C -0.215 176.152 176.600 -0.388 0.000 1.023 135 K CA -0.344 55.346 56.287 -0.994 0.000 0.955 135 K CB 0.821 32.707 32.500 -1.022 0.000 0.975 135 K HN 0.401 nan 8.250 nan 0.000 0.471 136 K N 0.000 120.242 120.400 -0.264 0.000 2.780 136 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 136 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 136 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543