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 3bbc_1_E DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGAVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.026 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 N N -0.416 118.269 118.700 -0.024 0.000 2.512 3 N HA -0.002 4.739 4.740 0.001 0.000 0.183 3 N C 0.670 176.142 175.510 -0.062 0.000 1.073 3 N CA 0.898 53.890 53.050 -0.096 0.000 0.911 3 N CB -0.166 38.092 38.487 -0.382 0.000 0.964 3 N HN 0.388 nan 8.380 nan 0.000 0.447 4 L N 0.651 121.853 121.223 -0.035 0.000 2.700 4 L HA 0.215 4.556 4.340 0.001 0.000 0.234 4 L C 0.767 177.639 176.870 0.003 0.000 1.156 4 L CA -0.365 54.460 54.840 -0.025 0.000 0.946 4 L CB -0.979 41.054 42.059 -0.043 0.000 1.216 4 L HN 0.097 nan 8.230 nan 0.000 0.493 5 E N 1.222 121.436 120.200 0.024 0.000 2.437 5 E HA 0.116 4.467 4.350 0.001 0.000 0.263 5 E C -0.287 176.329 176.600 0.026 0.000 1.030 5 E CA 0.076 56.494 56.400 0.029 0.000 0.934 5 E CB 0.568 30.292 29.700 0.040 0.000 0.943 5 E HN 0.165 nan 8.360 nan 0.000 0.444 6 R N 1.706 122.220 120.500 0.025 0.000 2.750 6 R HA 0.449 4.789 4.340 0.001 0.000 0.281 6 R C -0.801 175.528 176.300 0.048 0.000 0.972 6 R CA -0.618 55.499 56.100 0.029 0.000 0.912 6 R CB 2.292 32.605 30.300 0.021 0.000 1.187 6 R HN 0.392 nan 8.270 nan 0.000 0.464 7 T N 0.982 115.574 114.554 0.063 0.000 2.916 7 T HA 0.526 4.877 4.350 0.001 0.000 0.292 7 T C -1.633 173.171 174.700 0.172 0.000 1.055 7 T CA -0.603 61.558 62.100 0.101 0.000 1.009 7 T CB 0.686 69.584 68.868 0.050 0.000 1.118 7 T HN 0.355 nan 8.240 nan 0.000 0.497 8 F N 5.371 125.360 119.950 0.066 0.000 2.410 8 F HA 0.674 5.202 4.527 0.001 0.000 0.349 8 F C -0.944 174.895 175.800 0.065 0.000 1.117 8 F CA -1.162 56.889 58.000 0.084 0.000 1.104 8 F CB 0.484 39.553 39.000 0.115 0.000 1.122 8 F HN 0.288 nan 8.300 nan 0.000 0.483 9 I N 6.062 126.281 120.570 -0.585 0.000 2.466 9 I HA 0.514 4.685 4.170 0.001 0.000 0.289 9 I C -0.515 175.108 176.117 -0.824 0.000 1.026 9 I CA -0.836 60.143 61.300 -0.535 0.000 1.078 9 I CB 1.066 38.825 38.000 -0.402 0.000 1.249 9 I HN 0.717 nan 8.210 nan 0.000 0.429 10 A N 7.531 129.976 122.820 -0.624 0.000 2.330 10 A HA 0.787 5.108 4.320 0.001 0.000 0.313 10 A C -0.528 176.942 177.584 -0.190 0.000 1.124 10 A CA -0.520 51.209 52.037 -0.512 0.000 0.774 10 A CB 0.977 19.597 19.000 -0.633 0.000 1.198 10 A HN 0.639 nan 8.150 nan 0.000 0.465 11 I N 3.175 123.673 120.570 -0.120 0.000 2.312 11 I HA 0.146 4.317 4.170 0.001 0.000 0.291 11 I C 0.479 176.587 176.117 -0.017 0.000 1.031 11 I CA -0.237 61.048 61.300 -0.024 0.000 1.293 11 I CB 1.052 39.062 38.000 0.016 0.000 1.403 11 I HN 0.669 nan 8.210 nan 0.000 0.484 12 K N 7.235 127.639 120.400 0.006 0.000 2.187 12 K HA 0.119 4.440 4.320 0.001 0.000 0.247 12 K C -1.562 175.026 176.600 -0.019 0.000 1.019 12 K CA -1.135 55.134 56.287 -0.030 0.000 0.893 12 K CB 0.133 32.646 32.500 0.022 0.000 1.025 12 K HN 0.242 nan 8.250 nan 0.000 0.500 13 P HA -0.223 nan 4.420 nan 0.000 0.216 13 P C 0.532 177.872 177.300 0.067 0.000 1.150 13 P CA 1.422 64.505 63.100 -0.029 0.000 0.837 13 P CB 0.038 31.681 31.700 -0.095 0.000 0.786 14 D N -0.849 119.636 120.400 0.142 0.000 2.144 14 D HA -0.114 4.527 4.640 0.001 0.000 0.199 14 D C 2.190 178.549 176.300 0.098 0.000 0.984 14 D CA 1.720 55.813 54.000 0.156 0.000 0.834 14 D CB -1.531 39.403 40.800 0.223 0.000 0.955 14 D HN 0.158 nan 8.370 nan 0.000 0.465 15 G N 0.863 109.715 108.800 0.088 0.000 2.402 15 G HA2 -0.158 3.803 3.960 0.001 0.000 0.216 15 G HA3 -0.158 3.803 3.960 0.001 0.000 0.216 15 G C 1.922 176.845 174.900 0.037 0.000 1.162 15 G CA 1.060 46.190 45.100 0.050 0.000 0.777 15 G HN 0.297 nan 8.290 nan 0.000 0.539 16 V N 0.402 120.358 119.914 0.070 0.000 2.307 16 V HA -0.177 3.944 4.120 0.001 0.000 0.245 16 V C 2.959 179.098 176.094 0.076 0.000 1.045 16 V CA 1.771 64.132 62.300 0.101 0.000 1.024 16 V CB -0.424 31.517 31.823 0.197 0.000 0.651 16 V HN 0.292 nan 8.190 nan 0.000 0.449 17 Q N 0.069 119.913 119.800 0.073 0.000 2.181 17 Q HA -0.161 4.180 4.340 0.001 0.000 0.205 17 Q C 2.172 178.196 176.000 0.039 0.000 0.980 17 Q CA 1.411 57.250 55.803 0.060 0.000 0.862 17 Q CB -0.239 28.539 28.738 0.066 0.000 0.905 17 Q HN 0.595 nan 8.270 nan 0.000 0.429 18 R N -0.728 119.789 120.500 0.029 0.000 2.334 18 R HA 0.145 4.486 4.340 0.001 0.000 0.220 18 R C 0.727 177.010 176.300 -0.028 0.000 0.917 18 R CA 0.453 56.557 56.100 0.007 0.000 1.073 18 R CB 0.345 30.654 30.300 0.015 0.000 1.056 18 R HN 0.281 nan 8.270 nan 0.000 0.506 19 G N 1.406 110.191 108.800 -0.026 0.000 2.246 19 G HA2 -0.249 3.712 3.960 0.001 0.000 0.273 19 G HA3 -0.249 3.712 3.960 0.001 0.000 0.273 19 G C 0.305 175.143 174.900 -0.104 0.000 1.055 19 G CA -0.112 44.959 45.100 -0.048 0.000 0.851 19 G HN 0.336 nan 8.290 nan 0.000 0.500 20 L N -0.318 120.829 121.223 -0.126 0.000 2.700 20 L HA 0.176 4.516 4.340 0.001 0.000 0.234 20 L C 2.407 179.198 176.870 -0.131 0.000 1.156 20 L CA -0.261 54.443 54.840 -0.226 0.000 0.946 20 L CB 0.380 42.248 42.059 -0.319 0.000 1.216 20 L HN 0.208 nan 8.230 nan 0.000 0.493 21 V N 0.500 120.376 119.914 -0.064 0.000 2.261 21 V HA -0.207 3.914 4.120 0.001 0.000 0.246 21 V C 2.614 178.705 176.094 -0.005 0.000 1.047 21 V CA 2.320 64.608 62.300 -0.020 0.000 1.015 21 V CB -1.054 30.756 31.823 -0.023 0.000 0.642 21 V HN 0.591 nan 8.190 nan 0.000 0.446 22 G N -0.573 108.215 108.800 -0.020 0.000 2.446 22 G HA2 -0.331 3.630 3.960 0.001 0.000 0.217 22 G HA3 -0.331 3.630 3.960 0.001 0.000 0.217 22 G C 1.490 176.402 174.900 0.020 0.000 1.168 22 G CA 1.175 46.279 45.100 0.006 0.000 0.771 22 G HN 0.516 nan 8.290 nan 0.000 0.551 23 E N 0.454 120.638 120.200 -0.027 0.000 2.070 23 E HA -0.119 4.232 4.350 0.001 0.000 0.197 23 E C 2.483 179.117 176.600 0.057 0.000 1.004 23 E CA 1.039 57.432 56.400 -0.011 0.000 0.805 23 E CB -0.331 29.267 29.700 -0.171 0.000 0.744 23 E HN 0.547 nan 8.360 nan 0.000 0.451 24 I N -0.056 120.540 120.570 0.043 0.000 2.179 24 I HA -0.255 3.916 4.170 0.001 0.000 0.242 24 I C 2.254 178.489 176.117 0.196 0.000 1.088 24 I CA 1.019 62.399 61.300 0.133 0.000 1.357 24 I CB -0.242 37.817 38.000 0.099 0.000 1.051 24 I HN 0.154 nan 8.210 nan 0.000 0.409 25 I N 0.583 121.255 120.570 0.170 0.000 2.315 25 I HA -0.296 3.875 4.170 0.001 0.000 0.248 25 I C 2.614 178.863 176.117 0.220 0.000 1.117 25 I CA 1.266 62.721 61.300 0.259 0.000 1.404 25 I CB -0.370 37.795 38.000 0.274 0.000 1.071 25 I HN 0.202 nan 8.210 nan 0.000 0.419 26 K N 1.268 121.756 120.400 0.147 0.000 2.103 26 K HA -0.190 4.131 4.320 0.001 0.000 0.207 26 K C 2.284 178.919 176.600 0.058 0.000 1.048 26 K CA 1.372 57.723 56.287 0.107 0.000 0.930 26 K CB 0.004 32.549 32.500 0.075 0.000 0.716 26 K HN 0.235 nan 8.250 nan 0.000 0.444 27 R N -0.666 119.859 120.500 0.043 0.000 2.096 27 R HA -0.107 4.234 4.340 0.001 0.000 0.235 27 R C 2.259 178.419 176.300 -0.234 0.000 1.127 27 R CA 1.618 57.673 56.100 -0.075 0.000 0.968 27 R CB -0.306 29.949 30.300 -0.074 0.000 0.861 27 R HN 0.201 nan 8.270 nan 0.000 0.440 28 F N 1.125 120.890 119.950 -0.308 0.000 2.163 28 F HA -0.103 4.424 4.527 0.001 0.000 0.297 28 F C 2.355 177.957 175.800 -0.329 0.000 1.094 28 F CA 1.254 58.912 58.000 -0.569 0.000 1.290 28 F CB -0.131 37.875 39.000 -1.657 0.000 1.017 28 F HN 0.018 nan 8.300 nan 0.000 0.483 29 E N 0.153 120.390 120.200 0.062 0.000 2.058 29 E HA -0.300 4.051 4.350 0.001 0.000 0.194 29 E C 2.202 178.852 176.600 0.083 0.000 0.997 29 E CA 1.611 58.151 56.400 0.233 0.000 0.801 29 E CB -0.437 29.423 29.700 0.267 0.000 0.746 29 E HN 0.594 nan 8.360 nan 0.000 0.450 30 Q N 1.008 120.809 119.800 0.002 0.000 2.224 30 Q HA -0.158 4.183 4.340 0.001 0.000 0.203 30 Q C 1.885 177.808 176.000 -0.129 0.000 0.970 30 Q CA 1.212 56.987 55.803 -0.047 0.000 0.865 30 Q CB -0.105 28.604 28.738 -0.048 0.000 0.922 30 Q HN -0.075 nan 8.270 nan 0.000 0.445 31 K N 0.845 121.114 120.400 -0.218 0.000 2.211 31 K HA -0.031 4.290 4.320 0.001 0.000 0.203 31 K C 1.050 177.373 176.600 -0.461 0.000 1.050 31 K CA 1.487 57.538 56.287 -0.394 0.000 0.945 31 K CB -0.328 31.815 32.500 -0.594 0.000 0.732 31 K HN 0.517 nan 8.250 nan 0.000 0.451 32 G N -1.424 107.206 108.800 -0.283 0.000 2.154 32 G HA2 -0.182 3.779 3.960 0.001 0.000 0.186 32 G HA3 -0.182 3.779 3.960 0.001 0.000 0.186 32 G C -0.200 174.693 174.900 -0.012 0.000 1.000 32 G CA -0.181 44.820 45.100 -0.166 0.000 0.664 32 G HN 0.109 nan 8.290 nan 0.000 0.513 33 F N 0.773 120.844 119.950 0.201 0.000 2.382 33 F HA 0.650 5.178 4.527 0.001 0.000 0.331 33 F C 1.124 177.248 175.800 0.540 0.000 1.121 33 F CA -1.015 57.206 58.000 0.369 0.000 1.183 33 F CB 0.812 40.053 39.000 0.401 0.000 1.207 33 F HN 0.094 nan 8.300 nan 0.000 0.555 34 R N 2.393 123.299 120.500 0.676 0.000 2.294 34 R HA 0.458 4.799 4.340 0.001 0.000 0.319 34 R C -1.201 175.197 176.300 0.164 0.000 0.984 34 R CA -1.029 55.287 56.100 0.361 0.000 0.861 34 R CB 0.843 31.188 30.300 0.074 0.000 1.104 34 R HN 0.596 nan 8.270 nan 0.000 0.451 35 L N 5.837 126.968 121.223 -0.153 0.000 2.418 35 L HA 0.067 4.408 4.340 0.001 0.000 0.274 35 L C 0.188 176.884 176.870 -0.289 0.000 1.135 35 L CA 0.565 54.935 54.840 -0.782 0.000 0.870 35 L CB 1.472 43.039 42.059 -0.819 0.000 1.154 35 L HN 0.638 nan 8.230 nan 0.000 0.462 36 V N 4.591 124.272 119.914 -0.388 0.000 2.672 36 V HA 0.471 4.592 4.120 0.001 0.000 0.242 36 V C 0.722 176.663 176.094 -0.255 0.000 1.059 36 V CA 0.825 62.994 62.300 -0.218 0.000 1.081 36 V CB -0.222 31.467 31.823 -0.223 0.000 0.752 36 V HN 0.894 nan 8.190 nan 0.000 0.472 37 A N 0.095 122.660 122.820 -0.426 0.000 2.574 37 A HA 0.863 5.183 4.320 0.001 0.000 0.297 37 A C -1.115 176.267 177.584 -0.337 0.000 1.062 37 A CA -0.359 51.402 52.037 -0.461 0.000 0.686 37 A CB 2.120 20.544 19.000 -0.960 0.000 1.285 37 A HN 0.196 nan 8.150 nan 0.000 0.403 38 M N 2.327 121.909 119.600 -0.030 0.000 2.365 38 M HA 0.538 5.018 4.480 0.001 0.000 0.288 38 M C -1.737 174.735 176.300 0.287 0.000 1.152 38 M CA -0.345 55.048 55.300 0.155 0.000 0.948 38 M CB 1.892 34.494 32.600 0.003 0.000 1.729 38 M HN 0.895 nan 8.290 nan 0.000 0.487 39 K N 2.447 123.052 120.400 0.341 0.000 2.522 39 K HA 0.664 4.985 4.320 0.001 0.000 0.275 39 K C -2.209 174.551 176.600 0.266 0.000 1.006 39 K CA -0.760 55.678 56.287 0.252 0.000 0.890 39 K CB 2.457 35.074 32.500 0.196 0.000 1.475 39 K HN 0.583 nan 8.250 nan 0.000 0.441 40 F N 2.239 122.218 119.950 0.048 0.000 2.562 40 F HA 0.551 5.079 4.527 0.001 0.000 0.319 40 F C -1.612 174.200 175.800 0.020 0.000 1.154 40 F CA -0.659 57.360 58.000 0.032 0.000 0.931 40 F CB 1.284 40.297 39.000 0.023 0.000 1.198 40 F HN 0.652 nan 8.300 nan 0.000 0.444 41 L N 3.223 124.259 121.223 -0.313 0.000 2.568 41 L HA 0.660 5.001 4.340 0.001 0.000 0.257 41 L C -1.606 175.057 176.870 -0.345 0.000 1.024 41 L CA -1.275 53.389 54.840 -0.294 0.000 0.854 41 L CB 2.157 44.129 42.059 -0.146 0.000 1.460 41 L HN 0.655 nan 8.230 nan 0.000 0.409 42 R N 1.717 122.061 120.500 -0.259 0.000 2.198 42 R HA 0.707 5.048 4.340 0.001 0.000 0.339 42 R C -0.455 175.759 176.300 -0.142 0.000 1.020 42 R CA -0.129 55.860 56.100 -0.186 0.000 0.864 42 R CB 1.328 31.537 30.300 -0.152 0.000 1.105 42 R HN 0.903 nan 8.270 nan 0.000 0.463 43 A N 3.576 126.342 122.820 -0.090 0.000 2.409 43 A HA 0.223 4.544 4.320 0.001 0.000 0.262 43 A C 0.272 177.809 177.584 -0.079 0.000 1.113 43 A CA -0.330 51.647 52.037 -0.101 0.000 0.790 43 A CB 0.477 19.502 19.000 0.041 0.000 1.046 43 A HN 0.907 nan 8.150 nan 0.000 0.496 44 S N 1.968 117.607 115.700 -0.102 0.000 2.589 44 S HA 0.112 4.583 4.470 0.001 0.000 0.265 44 S C 0.733 175.322 174.600 -0.019 0.000 1.342 44 S CA 0.226 58.390 58.200 -0.059 0.000 1.005 44 S CB 0.542 63.702 63.200 -0.067 0.000 0.909 44 S HN 0.723 nan 8.310 nan 0.000 0.555 45 E N 0.856 121.046 120.200 -0.017 0.000 2.130 45 E HA -0.207 4.144 4.350 0.001 0.000 0.196 45 E C 1.772 178.381 176.600 0.014 0.000 0.998 45 E CA 1.735 58.131 56.400 -0.006 0.000 0.806 45 E CB -0.148 29.547 29.700 -0.008 0.000 0.738 45 E HN 0.744 nan 8.360 nan 0.000 0.459 46 E N -0.410 119.796 120.200 0.011 0.000 2.072 46 E HA -0.179 4.172 4.350 0.001 0.000 0.191 46 E C 1.828 178.436 176.600 0.013 0.000 0.985 46 E CA 1.089 57.500 56.400 0.018 0.000 0.801 46 E CB -0.224 29.477 29.700 0.002 0.000 0.750 46 E HN 0.288 nan 8.360 nan 0.000 0.452 47 H N 0.011 118.994 119.070 -0.144 0.000 2.353 47 H HA 0.020 4.577 4.556 0.001 0.000 0.300 47 H C 1.730 176.933 175.328 -0.209 0.000 1.090 47 H CA 1.436 57.328 56.048 -0.260 0.000 1.327 47 H CB -0.126 29.387 29.762 -0.414 0.000 1.383 47 H HN 0.084 nan 8.280 nan 0.000 0.508 48 L N -0.042 121.136 121.223 -0.074 0.000 2.093 48 L HA -0.123 4.218 4.340 0.001 0.000 0.208 48 L C 2.414 179.382 176.870 0.163 0.000 1.085 48 L CA 1.229 56.085 54.840 0.027 0.000 0.755 48 L CB -0.283 41.855 42.059 0.132 0.000 0.904 48 L HN 0.211 nan 8.230 nan 0.000 0.435 49 K N -0.357 120.128 120.400 0.142 0.000 2.152 49 K HA -0.262 4.059 4.320 0.001 0.000 0.206 49 K C 2.186 178.915 176.600 0.214 0.000 1.048 49 K CA 1.399 57.875 56.287 0.315 0.000 0.933 49 K CB -0.073 32.591 32.500 0.274 0.000 0.721 49 K HN 0.113 nan 8.250 nan 0.000 0.447 50 Q N 0.070 119.886 119.800 0.027 0.000 2.096 50 Q HA -0.154 4.187 4.340 0.001 0.000 0.197 50 Q C 1.857 177.805 176.000 -0.087 0.000 0.964 50 Q CA 1.646 57.415 55.803 -0.057 0.000 0.838 50 Q CB -0.215 28.434 28.738 -0.148 0.000 0.906 50 Q HN 0.424 nan 8.270 nan 0.000 0.444 51 H N -1.240 117.655 119.070 -0.291 0.000 2.353 51 H HA -0.133 4.424 4.556 0.001 0.000 0.300 51 H C 0.180 175.359 175.328 -0.248 0.000 1.090 51 H CA 1.847 57.694 56.048 -0.336 0.000 1.327 51 H CB 0.001 29.485 29.762 -0.462 0.000 1.383 51 H HN 0.305 nan 8.280 nan 0.000 0.508 52 Y N -0.610 119.761 120.300 0.117 0.000 2.683 52 Y HA 0.143 4.694 4.550 0.002 0.000 0.297 52 Y C 1.452 177.492 175.900 0.233 0.000 1.147 52 Y CA -0.334 57.876 58.100 0.183 0.000 1.274 52 Y CB -0.169 38.502 38.460 0.353 0.000 1.143 52 Y HN 0.244 nan 8.280 nan 0.000 0.527 53 I N 0.658 121.344 120.570 0.193 0.000 2.248 53 I HA -0.315 3.856 4.170 0.001 0.000 0.248 53 I C 1.623 177.744 176.117 0.006 0.000 1.107 53 I CA 1.788 63.137 61.300 0.082 0.000 1.373 53 I CB -0.109 37.899 38.000 0.013 0.000 1.055 53 I HN 0.159 nan 8.210 nan 0.000 0.418 54 D N 0.029 120.456 120.400 0.046 0.000 2.264 54 D HA -0.066 4.574 4.640 0.001 0.000 0.208 54 D C 1.852 178.159 176.300 0.011 0.000 0.966 54 D CA 1.116 55.130 54.000 0.023 0.000 0.864 54 D CB -0.088 40.743 40.800 0.053 0.000 0.933 54 D HN 0.397 nan 8.370 nan 0.000 0.499 55 L N 0.649 121.913 121.223 0.068 0.000 2.653 55 L HA 0.130 4.471 4.340 0.001 0.000 0.231 55 L C 2.045 178.682 176.870 -0.388 0.000 1.153 55 L CA -0.104 54.754 54.840 0.030 0.000 0.933 55 L CB 0.005 42.282 42.059 0.362 0.000 1.175 55 L HN 0.001 nan 8.230 nan 0.000 0.473 56 K N -0.715 119.259 120.400 -0.710 0.000 2.211 56 K HA -0.169 4.152 4.320 0.001 0.000 0.204 56 K C 0.581 176.636 176.600 -0.909 0.000 1.047 56 K CA 1.483 56.887 56.287 -1.473 0.000 0.935 56 K CB -0.068 31.924 32.500 -0.847 0.000 0.728 56 K HN 0.204 nan 8.250 nan 0.000 0.452 57 D N 0.607 120.714 120.400 -0.489 0.000 2.339 57 D HA 0.044 4.684 4.640 0.001 0.000 0.217 57 D C 0.085 176.213 176.300 -0.286 0.000 1.050 57 D CA 0.160 53.974 54.000 -0.309 0.000 0.856 57 D CB 0.268 40.948 40.800 -0.201 0.000 0.922 57 D HN 0.139 nan 8.370 nan 0.000 0.518 58 R N 1.392 121.649 120.500 -0.405 0.000 2.531 58 R HA 0.152 4.493 4.340 0.001 0.000 0.273 58 R C -1.375 174.642 176.300 -0.472 0.000 1.070 58 R CA -1.285 54.490 56.100 -0.542 0.000 1.112 58 R CB 0.151 29.766 30.300 -1.140 0.000 1.049 58 R HN -0.043 nan 8.270 nan 0.000 0.508 59 P HA -0.115 nan 4.420 nan 0.000 0.221 59 P C 1.003 178.281 177.300 -0.037 0.000 1.150 59 P CA 1.273 64.305 63.100 -0.114 0.000 0.800 59 P CB -0.036 31.653 31.700 -0.019 0.000 0.787 60 F N -2.648 117.349 119.950 0.079 0.000 2.710 60 F HA 0.187 4.715 4.527 0.001 0.000 0.298 60 F C 1.964 177.810 175.800 0.077 0.000 1.137 60 F CA -0.783 57.252 58.000 0.058 0.000 1.444 60 F CB -1.772 37.247 39.000 0.032 0.000 1.111 60 F HN -0.263 nan 8.300 nan 0.000 0.580 61 F N 3.092 122.911 119.950 -0.218 0.000 2.065 61 F HA -0.049 4.479 4.527 0.002 0.000 0.298 61 F C -0.631 175.183 175.800 0.023 0.000 1.112 61 F CA 1.673 59.627 58.000 -0.078 0.000 1.212 61 F CB -1.714 37.163 39.000 -0.205 0.000 0.975 61 F HN -0.072 nan 8.300 nan 0.000 0.476 62 P HA -0.150 nan 4.420 nan 0.000 0.215 62 P C 1.731 179.005 177.300 -0.043 0.000 1.157 62 P CA 2.431 65.516 63.100 -0.025 0.000 0.874 62 P CB -0.580 31.153 31.700 0.055 0.000 0.790 63 G N -0.635 108.181 108.800 0.027 0.000 2.422 63 G HA2 -0.207 3.753 3.960 0.001 0.000 0.218 63 G HA3 -0.207 3.753 3.960 0.001 0.000 0.218 63 G C 1.439 176.368 174.900 0.048 0.000 1.140 63 G CA 0.335 45.460 45.100 0.041 0.000 0.775 63 G HN 0.203 nan 8.290 nan 0.000 0.545 64 L N 0.992 122.230 121.223 0.024 0.000 1.994 64 L HA -0.010 4.331 4.340 0.001 0.000 0.208 64 L C 2.878 179.704 176.870 -0.073 0.000 1.071 64 L CA 1.584 56.416 54.840 -0.014 0.000 0.745 64 L CB -0.713 41.276 42.059 -0.117 0.000 0.892 64 L HN 0.069 nan 8.230 nan 0.000 0.431 65 V N 0.002 119.778 119.914 -0.230 0.000 2.407 65 V HA -0.307 3.813 4.120 0.001 0.000 0.248 65 V C 2.649 178.708 176.094 -0.059 0.000 1.055 65 V CA 2.070 64.259 62.300 -0.185 0.000 1.049 65 V CB -0.801 30.814 31.823 -0.348 0.000 0.662 65 V HN 0.558 nan 8.190 nan 0.000 0.455 66 K N -0.257 120.127 120.400 -0.028 0.000 2.009 66 K HA -0.272 4.048 4.320 0.001 0.000 0.210 66 K C 2.302 178.947 176.600 0.075 0.000 1.049 66 K CA 2.202 58.501 56.287 0.021 0.000 0.929 66 K CB -0.511 32.007 32.500 0.031 0.000 0.714 66 K HN 0.511 nan 8.250 nan 0.000 0.440 67 Y N 0.820 121.107 120.300 -0.020 0.000 2.097 67 Y HA -0.198 4.354 4.550 0.002 0.000 0.282 67 Y C 1.843 177.755 175.900 0.021 0.000 1.152 67 Y CA 1.792 59.892 58.100 -0.000 0.000 1.136 67 Y CB -0.219 38.238 38.460 -0.004 0.000 0.975 67 Y HN 0.064 nan 8.280 nan 0.000 0.498 68 M N 0.652 120.127 119.600 -0.208 0.000 2.476 68 M HA -0.147 4.334 4.480 0.001 0.000 0.262 68 M C 1.755 177.980 176.300 -0.125 0.000 1.079 68 M CA 1.155 56.275 55.300 -0.300 0.000 1.104 68 M CB -1.155 31.415 32.600 -0.050 0.000 1.409 68 M HN 0.546 nan 8.290 nan 0.000 0.467 69 N N 0.373 119.035 118.700 -0.064 0.000 2.353 69 N HA -0.053 4.688 4.740 0.001 0.000 0.185 69 N C 1.261 176.746 175.510 -0.042 0.000 1.098 69 N CA 0.720 53.744 53.050 -0.044 0.000 0.872 69 N CB 0.404 38.875 38.487 -0.027 0.000 0.970 69 N HN 0.299 nan 8.380 nan 0.000 0.467 70 S N -1.068 114.614 115.700 -0.031 0.000 2.522 70 S HA 0.205 4.676 4.470 0.001 0.000 0.227 70 S C 0.862 175.457 174.600 -0.009 0.000 0.986 70 S CA 0.262 58.464 58.200 0.003 0.000 0.929 70 S CB 0.262 63.498 63.200 0.060 0.000 0.769 70 S HN 0.315 nan 8.310 nan 0.000 0.529 71 G N 1.023 109.797 108.800 -0.044 0.000 2.623 71 G HA2 0.572 4.533 3.960 0.001 0.000 0.290 71 G HA3 0.572 4.533 3.960 0.001 0.000 0.290 71 G C -3.501 171.331 174.900 -0.112 0.000 1.437 71 G CA -1.389 43.680 45.100 -0.051 0.000 0.798 71 G HN 0.052 nan 8.290 nan 0.000 0.488 72 P HA 0.399 nan 4.420 nan 0.000 0.272 72 P C 0.070 177.229 177.300 -0.234 0.000 1.230 72 P CA -0.118 62.766 63.100 -0.360 0.000 0.788 72 P CB 1.618 32.820 31.700 -0.830 0.000 0.949 73 V N -0.426 119.353 119.914 -0.225 0.000 2.919 73 V HA 0.566 4.687 4.120 0.001 0.000 0.316 73 V C -0.390 175.722 176.094 0.029 0.000 1.077 73 V CA -0.993 61.268 62.300 -0.065 0.000 0.977 73 V CB 1.913 33.715 31.823 -0.035 0.000 1.039 73 V HN 0.230 nan 8.190 nan 0.000 0.441 74 V N 2.949 122.936 119.914 0.122 0.000 2.350 74 V HA 0.770 4.891 4.120 0.001 0.000 0.276 74 V C 0.653 176.750 176.094 0.005 0.000 1.028 74 V CA 0.120 62.528 62.300 0.179 0.000 0.860 74 V CB 0.789 32.721 31.823 0.183 0.000 0.990 74 V HN 1.319 nan 8.190 nan 0.000 0.453 75 A N 6.938 129.783 122.820 0.042 0.000 2.292 75 A HA 0.946 5.267 4.320 0.001 0.000 0.319 75 A C -0.441 177.266 177.584 0.205 0.000 1.206 75 A CA -0.490 51.520 52.037 -0.045 0.000 0.835 75 A CB 0.861 19.898 19.000 0.063 0.000 1.164 75 A HN 0.820 nan 8.150 nan 0.000 0.505 76 M N 1.857 121.458 119.600 0.000 0.000 2.550 76 M HA 0.454 4.934 4.480 0.001 0.000 0.292 76 M C -1.317 174.933 176.300 -0.083 0.000 1.221 76 M CA -0.646 54.637 55.300 -0.028 0.000 0.873 76 M CB 2.626 35.172 32.600 -0.090 0.000 1.727 76 M HN 0.334 nan 8.290 nan 0.000 0.459 77 V N 1.285 121.002 119.914 -0.328 0.000 2.448 77 V HA 0.480 4.601 4.120 0.001 0.000 0.295 77 V C -1.546 174.294 176.094 -0.423 0.000 1.025 77 V CA -0.445 61.700 62.300 -0.258 0.000 0.859 77 V CB 1.388 33.012 31.823 -0.332 0.000 0.988 77 V HN 0.780 nan 8.190 nan 0.000 0.431 78 W N 2.298 123.515 121.300 -0.138 0.000 2.666 78 W HA 0.649 5.310 4.660 0.002 0.000 0.334 78 W C 0.068 176.532 176.519 -0.092 0.000 1.051 78 W CA -0.430 56.856 57.345 -0.098 0.000 1.224 78 W CB 1.431 30.819 29.460 -0.121 0.000 1.405 78 W HN 0.531 nan 8.180 nan 0.000 0.513 79 E N 1.747 122.069 120.200 0.203 0.000 2.212 79 E HA 0.747 5.098 4.350 0.001 0.000 0.268 79 E C -0.126 176.633 176.600 0.265 0.000 0.902 79 E CA -0.598 55.882 56.400 0.133 0.000 0.779 79 E CB 1.802 31.539 29.700 0.062 0.000 1.172 79 E HN 0.667 nan 8.360 nan 0.000 0.409 80 G N 2.001 110.931 108.800 0.218 0.000 2.321 80 G HA2 0.174 4.135 3.960 0.001 0.000 0.298 80 G HA3 0.174 4.135 3.960 0.001 0.000 0.298 80 G C -1.707 173.399 174.900 0.343 0.000 1.385 80 G CA -0.892 44.477 45.100 0.448 0.000 0.856 80 G HN 0.535 nan 8.290 nan 0.000 0.584 81 L N 1.026 122.524 121.223 0.459 0.000 2.534 81 L HA 0.348 4.689 4.340 0.001 0.000 0.271 81 L C 1.144 178.182 176.870 0.281 0.000 1.178 81 L CA 1.284 56.313 54.840 0.316 0.000 0.907 81 L CB -0.903 41.391 42.059 0.391 0.000 1.164 81 L HN 0.818 nan 8.230 nan 0.000 0.482 82 N N 1.591 120.388 118.700 0.162 0.000 2.714 82 N HA -0.252 4.489 4.740 0.001 0.000 0.250 82 N C 0.959 176.524 175.510 0.092 0.000 1.117 82 N CA 0.569 53.690 53.050 0.118 0.000 0.719 82 N CB -1.006 37.554 38.487 0.122 0.000 1.081 82 N HN 0.548 nan 8.380 nan 0.000 0.557 83 V N -0.290 119.633 119.914 0.014 0.000 2.490 83 V HA -0.199 3.922 4.120 0.001 0.000 0.250 83 V C 1.904 177.921 176.094 -0.129 0.000 1.061 83 V CA 2.101 64.239 62.300 -0.270 0.000 1.064 83 V CB 0.005 31.504 31.823 -0.540 0.000 0.670 83 V HN 0.353 nan 8.190 nan 0.000 0.461 84 V N 0.002 119.897 119.914 -0.031 0.000 2.261 84 V HA -0.224 3.897 4.120 0.001 0.000 0.246 84 V C 2.621 178.723 176.094 0.013 0.000 1.047 84 V CA 2.383 64.684 62.300 0.003 0.000 1.015 84 V CB -0.777 31.062 31.823 0.027 0.000 0.642 84 V HN 0.442 nan 8.190 nan 0.000 0.446 85 K N 0.142 120.557 120.400 0.025 0.000 2.031 85 K HA -0.065 4.256 4.320 0.001 0.000 0.205 85 K C 2.270 178.891 176.600 0.035 0.000 1.049 85 K CA 1.696 58.002 56.287 0.031 0.000 0.939 85 K CB -1.153 31.369 32.500 0.037 0.000 0.717 85 K HN 0.481 nan 8.250 nan 0.000 0.438 86 T N -0.121 114.469 114.554 0.060 0.000 2.746 86 T HA -0.105 4.246 4.350 0.001 0.000 0.267 86 T C 1.850 176.581 174.700 0.053 0.000 1.039 86 T CA 1.567 63.721 62.100 0.090 0.000 1.142 86 T CB -0.695 68.311 68.868 0.230 0.000 0.866 86 T HN 0.443 nan 8.240 nan 0.000 0.444 87 G N 1.334 110.152 108.800 0.030 0.000 2.476 87 G HA2 -0.153 3.808 3.960 0.001 0.000 0.218 87 G HA3 -0.153 3.808 3.960 0.001 0.000 0.218 87 G C 1.848 176.772 174.900 0.040 0.000 1.164 87 G CA 1.064 46.192 45.100 0.048 0.000 0.768 87 G HN 0.589 nan 8.290 nan 0.000 0.560 88 A N -0.040 122.794 122.820 0.024 0.000 1.908 88 A HA 0.017 4.338 4.320 0.001 0.000 0.218 88 A C 2.622 180.207 177.584 0.002 0.000 1.181 88 A CA 2.029 54.072 52.037 0.011 0.000 0.627 88 A CB -0.654 18.350 19.000 0.007 0.000 0.818 88 A HN 0.307 nan 8.150 nan 0.000 0.445 89 V N -0.331 119.580 119.914 -0.004 0.000 2.358 89 V HA -0.294 3.827 4.120 0.001 0.000 0.246 89 V C 2.608 178.677 176.094 -0.040 0.000 1.047 89 V CA 2.159 64.449 62.300 -0.017 0.000 1.035 89 V CB -0.681 31.132 31.823 -0.015 0.000 0.658 89 V HN 0.581 nan 8.190 nan 0.000 0.452 90 M N -0.732 118.827 119.600 -0.069 0.000 2.149 90 M HA -0.174 4.307 4.480 0.001 0.000 0.261 90 M C 2.081 178.342 176.300 -0.066 0.000 1.064 90 M CA 1.900 57.125 55.300 -0.125 0.000 1.102 90 M CB -0.401 32.023 32.600 -0.294 0.000 1.369 90 M HN 0.270 nan 8.290 nan 0.000 0.408 91 L N -0.679 120.538 121.223 -0.010 0.000 2.109 91 L HA 0.070 4.411 4.340 0.001 0.000 0.207 91 L C 1.239 178.123 176.870 0.023 0.000 1.086 91 L CA 0.639 55.503 54.840 0.039 0.000 0.760 91 L CB -0.984 41.110 42.059 0.059 0.000 0.910 91 L HN 0.558 nan 8.230 nan 0.000 0.437 92 G N -0.192 108.610 108.800 0.003 0.000 2.549 92 G HA2 -0.133 3.827 3.960 0.001 0.000 0.404 92 G HA3 -0.133 3.827 3.960 0.001 0.000 0.404 92 G C -0.726 174.178 174.900 0.007 0.000 1.292 92 G CA -0.863 44.235 45.100 -0.002 0.000 0.935 92 G HN 0.017 nan 8.290 nan 0.000 0.512 93 E N -0.468 119.736 120.200 0.005 0.000 2.392 93 E HA 0.362 4.713 4.350 0.001 0.000 0.256 93 E C 1.722 178.334 176.600 0.020 0.000 1.145 93 E CA 0.317 56.724 56.400 0.010 0.000 0.929 93 E CB 0.453 30.156 29.700 0.005 0.000 0.998 93 E HN 0.517 nan 8.360 nan 0.000 0.442 94 T N 0.818 115.387 114.554 0.025 0.000 2.788 94 T HA -0.149 4.202 4.350 0.001 0.000 0.268 94 T C 0.925 175.642 174.700 0.028 0.000 1.044 94 T CA 1.052 63.174 62.100 0.036 0.000 1.139 94 T CB -0.106 68.785 68.868 0.038 0.000 0.867 94 T HN 0.243 nan 8.240 nan 0.000 0.454 95 N N 1.526 120.234 118.700 0.014 0.000 2.414 95 N HA 0.153 4.894 4.740 0.001 0.000 0.256 95 N C -2.272 173.242 175.510 0.008 0.000 1.029 95 N CA -2.350 50.703 53.050 0.005 0.000 0.948 95 N CB 1.781 40.266 38.487 -0.003 0.000 1.102 95 N HN -0.069 nan 8.380 nan 0.000 0.496 96 P HA -0.109 nan 4.420 nan 0.000 0.218 96 P C 0.721 178.021 177.300 -0.000 0.000 1.146 96 P CA 1.151 64.258 63.100 0.012 0.000 0.813 96 P CB 0.215 31.928 31.700 0.021 0.000 0.778 97 A N -0.276 122.542 122.820 -0.003 0.000 2.019 97 A HA -0.185 4.136 4.320 0.001 0.000 0.219 97 A C 1.751 179.330 177.584 -0.009 0.000 1.164 97 A CA 1.777 53.810 52.037 -0.007 0.000 0.644 97 A CB -0.983 18.012 19.000 -0.008 0.000 0.805 97 A HN 0.117 nan 8.150 nan 0.000 0.449 98 D N -0.305 120.091 120.400 -0.007 0.000 2.349 98 D HA 0.113 4.754 4.640 0.001 0.000 0.214 98 D C -0.059 176.235 176.300 -0.011 0.000 1.063 98 D CA 0.246 54.241 54.000 -0.008 0.000 0.847 98 D CB 0.260 41.057 40.800 -0.004 0.000 0.933 98 D HN 0.223 nan 8.370 nan 0.000 0.513 99 S N 1.536 117.229 115.700 -0.012 0.000 2.513 99 S HA 0.190 4.660 4.470 0.001 0.000 0.276 99 S C 0.472 175.053 174.600 -0.030 0.000 1.254 99 S CA -0.647 57.543 58.200 -0.017 0.000 1.053 99 S CB 1.698 64.891 63.200 -0.011 0.000 0.958 99 S HN -0.063 nan 8.310 nan 0.000 0.491 100 K N 2.747 123.125 120.400 -0.036 0.000 2.237 100 K HA 0.318 4.639 4.320 0.001 0.000 0.270 100 K C -2.638 173.923 176.600 -0.065 0.000 1.015 100 K CA -2.409 53.852 56.287 -0.045 0.000 0.949 100 K CB -0.148 32.327 32.500 -0.042 0.000 0.976 100 K HN 0.281 nan 8.250 nan 0.000 0.472 101 P HA -0.043 nan 4.420 nan 0.000 0.265 101 P C 0.744 177.984 177.300 -0.100 0.000 1.187 101 P CA 0.885 63.926 63.100 -0.097 0.000 0.766 101 P CB 0.395 32.047 31.700 -0.081 0.000 0.820 102 G N 1.031 109.752 108.800 -0.132 0.000 2.258 102 G HA2 -0.215 3.746 3.960 0.001 0.000 0.233 102 G HA3 -0.215 3.746 3.960 0.001 0.000 0.233 102 G C 0.378 175.207 174.900 -0.119 0.000 1.006 102 G CA 0.289 45.316 45.100 -0.120 0.000 0.620 102 G HN 0.846 nan 8.290 nan 0.000 0.511 103 T N -0.834 113.653 114.554 -0.111 0.000 2.899 103 T HA 0.714 5.065 4.350 0.001 0.000 0.284 103 T C 1.727 176.374 174.700 -0.089 0.000 1.004 103 T CA -0.093 61.957 62.100 -0.083 0.000 1.043 103 T CB 1.647 70.482 68.868 -0.054 0.000 1.013 103 T HN 0.236 nan 8.240 nan 0.000 0.518 104 I N 0.694 121.261 120.570 -0.005 0.000 2.142 104 I HA -0.148 4.022 4.170 0.001 0.000 0.240 104 I C 3.104 179.291 176.117 0.116 0.000 1.078 104 I CA 1.359 62.732 61.300 0.120 0.000 1.343 104 I CB -0.277 37.841 38.000 0.196 0.000 1.046 104 I HN 0.688 nan 8.210 nan 0.000 0.405 105 R N 0.447 120.993 120.500 0.076 0.000 2.115 105 R HA -0.073 4.268 4.340 0.001 0.000 0.230 105 R C 2.385 178.690 176.300 0.009 0.000 1.111 105 R CA 1.261 57.404 56.100 0.072 0.000 0.976 105 R CB -0.625 29.710 30.300 0.058 0.000 0.870 105 R HN 0.457 nan 8.270 nan 0.000 0.445 106 G N 1.078 109.851 108.800 -0.045 0.000 2.422 106 G HA2 -0.241 3.720 3.960 0.001 0.000 0.218 106 G HA3 -0.241 3.720 3.960 0.001 0.000 0.218 106 G C 0.864 175.674 174.900 -0.150 0.000 1.146 106 G CA 0.860 45.911 45.100 -0.081 0.000 0.769 106 G HN 0.202 nan 8.290 nan 0.000 0.547 107 D N -0.397 119.826 120.400 -0.295 0.000 2.213 107 D HA 0.064 4.704 4.640 0.001 0.000 0.205 107 D C 1.292 177.287 176.300 -0.509 0.000 0.961 107 D CA 0.557 54.221 54.000 -0.559 0.000 0.853 107 D CB 0.009 40.195 40.800 -1.023 0.000 0.967 107 D HN 0.369 nan 8.370 nan 0.000 0.496 108 F N -0.373 119.584 119.950 0.012 0.000 2.746 108 F HA 0.212 4.739 4.527 0.001 0.000 0.320 108 F C 0.735 176.549 175.800 0.023 0.000 1.097 108 F CA -0.764 57.248 58.000 0.019 0.000 1.195 108 F CB 0.216 39.232 39.000 0.026 0.000 1.056 108 F HN -0.021 nan 8.300 nan 0.000 0.562 109 C N -2.046 117.347 119.300 0.156 0.000 3.336 109 C HA 0.711 5.172 4.460 0.001 0.000 0.339 109 C C 0.730 175.753 174.990 0.055 0.000 1.468 109 C CA -0.822 58.261 59.018 0.108 0.000 1.287 109 C CB 1.066 28.876 27.740 0.117 0.000 1.682 109 C HN 0.228 nan 8.230 nan 0.000 0.451 110 I N -0.308 120.286 120.570 0.040 0.000 4.046 110 I HA 0.225 4.396 4.170 0.001 0.000 0.285 110 I C 0.687 176.807 176.117 0.005 0.000 1.183 110 I CA 0.261 61.572 61.300 0.018 0.000 1.337 110 I CB 0.107 38.117 38.000 0.015 0.000 1.478 110 I HN 0.747 nan 8.210 nan 0.000 0.452 111 Q N 0.942 120.741 119.800 -0.003 0.000 2.309 111 Q HA 0.253 4.594 4.340 0.001 0.000 0.264 111 Q C 0.573 176.554 176.000 -0.031 0.000 1.008 111 Q CA -0.232 55.557 55.803 -0.024 0.000 0.853 111 Q CB 3.224 31.936 28.738 -0.042 0.000 1.314 111 Q HN 0.075 nan 8.270 nan 0.000 0.448 112 V N 3.343 123.233 119.914 -0.039 0.000 2.490 112 V HA -0.123 3.997 4.120 0.001 0.000 0.250 112 V C 1.320 177.371 176.094 -0.072 0.000 1.061 112 V CA 2.697 64.973 62.300 -0.039 0.000 1.064 112 V CB -0.288 31.509 31.823 -0.044 0.000 0.670 112 V HN 0.960 nan 8.190 nan 0.000 0.461 113 G N -0.454 108.266 108.800 -0.133 0.000 2.920 113 G HA2 0.020 3.981 3.960 0.001 0.000 0.208 113 G HA3 0.020 3.981 3.960 0.001 0.000 0.208 113 G C 0.825 175.464 174.900 -0.434 0.000 1.159 113 G CA -0.199 44.746 45.100 -0.259 0.000 0.784 113 G HN 0.403 nan 8.290 nan 0.000 0.535 114 R N 0.957 121.333 120.500 -0.206 0.000 2.655 114 R HA 0.119 4.460 4.340 0.001 0.000 0.261 114 R C -0.278 176.050 176.300 0.046 0.000 1.624 114 R CA -0.339 55.696 56.100 -0.108 0.000 1.655 114 R CB 0.181 30.430 30.300 -0.084 0.000 1.356 114 R HN 0.375 nan 8.270 nan 0.000 0.684 115 N N 1.871 120.638 118.700 0.112 0.000 2.328 115 N HA 0.016 4.757 4.740 0.001 0.000 0.247 115 N C 1.144 176.747 175.510 0.155 0.000 1.165 115 N CA -0.064 53.057 53.050 0.118 0.000 0.873 115 N CB -0.288 38.255 38.487 0.093 0.000 1.125 115 N HN 0.612 nan 8.380 nan 0.000 0.513 116 I N -3.716 116.964 120.570 0.183 0.000 3.772 116 I HA -0.357 3.813 4.170 0.001 0.000 0.161 116 I C -0.470 175.725 176.117 0.129 0.000 0.376 116 I CA 1.467 62.859 61.300 0.154 0.000 1.242 116 I CB -1.344 36.735 38.000 0.131 0.000 1.081 116 I HN 0.242 nan 8.210 nan 0.000 0.235 117 I N -0.349 120.303 120.570 0.138 0.000 2.842 117 I HA 0.527 4.698 4.170 0.001 0.000 0.297 117 I C -0.988 175.215 176.117 0.143 0.000 1.380 117 I CA -0.753 60.610 61.300 0.106 0.000 1.018 117 I CB 2.001 40.056 38.000 0.091 0.000 1.311 117 I HN 0.303 nan 8.210 nan 0.000 0.439 118 H N 4.671 123.747 119.070 0.010 0.000 2.538 118 H HA 0.823 5.380 4.556 0.001 0.000 0.353 118 H C -0.862 174.459 175.328 -0.011 0.000 1.109 118 H CA -0.219 55.855 56.048 0.042 0.000 1.192 118 H CB 2.050 31.857 29.762 0.075 0.000 1.555 118 H HN 0.696 nan 8.280 nan 0.000 0.518 119 G N 2.020 110.431 108.800 -0.649 0.000 2.519 119 G HA2 0.400 4.361 3.960 0.001 0.000 0.307 119 G HA3 0.400 4.361 3.960 0.001 0.000 0.307 119 G C -0.996 173.554 174.900 -0.583 0.000 1.266 119 G CA -0.920 43.892 45.100 -0.480 0.000 0.970 119 G HN 0.701 nan 8.290 nan 0.000 0.481 120 S N 0.310 115.929 115.700 -0.135 0.000 2.563 120 S HA 0.076 4.547 4.470 0.001 0.000 0.284 120 S C 1.086 175.692 174.600 0.009 0.000 1.331 120 S CA 0.258 58.493 58.200 0.059 0.000 1.047 120 S CB 1.196 64.493 63.200 0.162 0.000 0.859 120 S HN 0.817 nan 8.310 nan 0.000 0.514 121 D N -0.096 120.338 120.400 0.057 0.000 2.339 121 D HA 0.032 4.673 4.640 0.001 0.000 0.217 121 D C 0.368 176.697 176.300 0.049 0.000 1.050 121 D CA 0.111 54.138 54.000 0.045 0.000 0.856 121 D CB 0.093 40.930 40.800 0.062 0.000 0.922 121 D HN 0.459 nan 8.370 nan 0.000 0.518 122 S N -2.021 113.714 115.700 0.058 0.000 2.636 122 S HA 0.259 4.730 4.470 0.001 0.000 0.266 122 S C 0.595 175.230 174.600 0.058 0.000 1.147 122 S CA -0.379 57.852 58.200 0.051 0.000 0.815 122 S CB 1.259 64.487 63.200 0.047 0.000 1.119 122 S HN -0.205 nan 8.310 nan 0.000 0.470 123 V N 1.721 121.664 119.914 0.049 0.000 2.343 123 V HA -0.109 4.012 4.120 0.001 0.000 0.247 123 V C 2.717 178.842 176.094 0.052 0.000 1.051 123 V CA 2.380 64.709 62.300 0.049 0.000 1.036 123 V CB -0.863 30.984 31.823 0.039 0.000 0.654 123 V HN 0.985 nan 8.190 nan 0.000 0.451 124 K N -0.177 120.250 120.400 0.045 0.000 2.097 124 K HA -0.153 4.168 4.320 0.001 0.000 0.205 124 K C 2.384 179.014 176.600 0.049 0.000 1.050 124 K CA 1.638 57.950 56.287 0.041 0.000 0.938 124 K CB -0.183 32.337 32.500 0.033 0.000 0.718 124 K HN 0.397 nan 8.250 nan 0.000 0.442 125 S N 0.409 116.146 115.700 0.061 0.000 2.368 125 S HA -0.144 4.327 4.470 0.001 0.000 0.225 125 S C 1.954 176.615 174.600 0.101 0.000 1.030 125 S CA 1.196 59.442 58.200 0.077 0.000 0.999 125 S CB -0.269 62.991 63.200 0.099 0.000 0.844 125 S HN 0.532 nan 8.310 nan 0.000 0.459 126 A N 1.776 124.664 122.820 0.114 0.000 1.877 126 A HA -0.130 4.190 4.320 0.001 0.000 0.216 126 A C 2.065 179.719 177.584 0.117 0.000 1.186 126 A CA 1.362 53.488 52.037 0.148 0.000 0.620 126 A CB -0.500 18.576 19.000 0.128 0.000 0.822 126 A HN 0.349 nan 8.150 nan 0.000 0.443 127 E N -0.201 120.049 120.200 0.082 0.000 2.106 127 E HA -0.175 4.176 4.350 0.001 0.000 0.192 127 E C 1.957 178.593 176.600 0.059 0.000 0.984 127 E CA 1.278 57.719 56.400 0.068 0.000 0.806 127 E CB -0.312 29.418 29.700 0.049 0.000 0.750 127 E HN 0.739 nan 8.360 nan 0.000 0.458 128 K N 1.177 121.605 120.400 0.048 0.000 2.032 128 K HA -0.185 4.136 4.320 0.001 0.000 0.209 128 K C 1.930 178.545 176.600 0.026 0.000 1.048 128 K CA 1.560 57.865 56.287 0.029 0.000 0.927 128 K CB 0.047 32.556 32.500 0.015 0.000 0.712 128 K HN 0.050 nan 8.250 nan 0.000 0.441 129 E N 0.408 120.619 120.200 0.018 0.000 2.077 129 E HA -0.171 4.179 4.350 0.001 0.000 0.193 129 E C 2.098 178.645 176.600 -0.088 0.000 0.989 129 E CA 1.369 57.721 56.400 -0.080 0.000 0.800 129 E CB -0.096 29.491 29.700 -0.188 0.000 0.746 129 E HN 0.360 nan 8.360 nan 0.000 0.452 130 I N 0.854 121.456 120.570 0.052 0.000 2.226 130 I HA -0.263 3.908 4.170 0.001 0.000 0.245 130 I C 2.366 178.624 176.117 0.236 0.000 1.100 130 I CA 0.840 62.278 61.300 0.231 0.000 1.374 130 I CB -0.178 37.936 38.000 0.190 0.000 1.057 130 I HN -0.006 nan 8.210 nan 0.000 0.413 131 S N 0.696 116.473 115.700 0.129 0.000 2.399 131 S HA -0.153 4.318 4.470 0.001 0.000 0.231 131 S C 1.855 176.501 174.600 0.077 0.000 1.022 131 S CA 1.157 59.416 58.200 0.099 0.000 0.983 131 S CB -0.300 62.933 63.200 0.054 0.000 0.803 131 S HN 0.300 nan 8.310 nan 0.000 0.480 132 L N -0.246 121.008 121.223 0.051 0.000 2.072 132 L HA 0.130 4.471 4.340 0.001 0.000 0.205 132 L C 1.513 178.356 176.870 -0.046 0.000 1.079 132 L CA 1.614 56.430 54.840 -0.040 0.000 0.752 132 L CB -0.590 41.391 42.059 -0.132 0.000 0.906 132 L HN 0.361 nan 8.230 nan 0.000 0.436 133 W N -1.805 119.411 121.300 -0.140 0.000 2.812 133 W HA 0.213 4.874 4.660 0.001 0.000 0.263 133 W C 0.159 176.373 176.519 -0.509 0.000 1.284 133 W CA -0.200 56.981 57.345 -0.273 0.000 1.430 133 W CB 0.098 29.282 29.460 -0.460 0.000 1.088 133 W HN -0.131 nan 8.180 nan 0.000 0.623 134 F N 0.390 120.458 119.950 0.197 0.000 2.576 134 F HA 0.377 4.905 4.527 0.001 0.000 0.313 134 F C 0.290 176.130 175.800 0.067 0.000 1.078 134 F CA -1.721 56.357 58.000 0.130 0.000 0.921 134 F CB 1.236 40.317 39.000 0.136 0.000 1.232 134 F HN -0.539 nan 8.300 nan 0.000 0.459 135 K N 2.987 123.527 120.400 0.234 0.000 2.237 135 K HA 0.220 4.541 4.320 0.001 0.000 0.270 135 K C -1.924 174.766 176.600 0.149 0.000 1.015 135 K CA -1.296 55.077 56.287 0.143 0.000 0.949 135 K CB 0.527 33.083 32.500 0.094 0.000 0.976 135 K HN 0.220 nan 8.250 nan 0.000 0.472 136 P HA -0.249 nan 4.420 nan 0.000 0.216 136 P C 0.743 178.072 177.300 0.049 0.000 1.150 136 P CA 1.246 64.386 63.100 0.066 0.000 0.837 136 P CB 0.136 31.862 31.700 0.044 0.000 0.786 137 E N 0.411 120.641 120.200 0.050 0.000 2.418 137 E HA -0.173 4.178 4.350 0.001 0.000 0.197 137 E C 1.203 177.830 176.600 0.045 0.000 1.026 137 E CA 0.957 57.380 56.400 0.038 0.000 0.862 137 E CB -0.747 28.974 29.700 0.034 0.000 0.799 137 E HN 0.398 nan 8.360 nan 0.000 0.518 138 E N 0.675 120.922 120.200 0.078 0.000 2.427 138 E HA 0.095 4.446 4.350 0.001 0.000 0.196 138 E C 0.321 176.908 176.600 -0.022 0.000 1.028 138 E CA 0.042 56.495 56.400 0.088 0.000 0.864 138 E CB 0.180 30.033 29.700 0.256 0.000 0.813 138 E HN 0.245 nan 8.360 nan 0.000 0.514 139 L N 2.428 123.621 121.223 -0.050 0.000 2.283 139 L HA 0.201 4.542 4.340 0.001 0.000 0.287 139 L C -0.261 176.583 176.870 -0.045 0.000 1.073 139 L CA -0.464 54.310 54.840 -0.111 0.000 0.822 139 L CB 0.978 42.972 42.059 -0.108 0.000 1.186 139 L HN -0.136 nan 8.230 nan 0.000 0.436 140 V N 2.307 122.207 119.914 -0.023 0.000 2.432 140 V HA 0.128 4.249 4.120 0.001 0.000 0.275 140 V C 0.108 176.273 176.094 0.119 0.000 1.043 140 V CA -0.497 61.840 62.300 0.061 0.000 0.925 140 V CB 1.661 33.535 31.823 0.086 0.000 0.985 140 V HN 0.589 nan 8.190 nan 0.000 0.466 141 D N 4.717 125.174 120.400 0.094 0.000 2.313 141 D HA 0.490 5.131 4.640 0.001 0.000 0.239 141 D C -0.802 175.599 176.300 0.169 0.000 1.142 141 D CA 0.101 54.135 54.000 0.056 0.000 0.847 141 D CB 0.587 41.391 40.800 0.008 0.000 1.082 141 D HN 0.548 nan 8.370 nan 0.000 0.480 142 Y N 0.335 120.614 120.300 -0.035 0.000 2.656 142 Y HA 0.470 5.021 4.550 0.001 0.000 0.334 142 Y C -1.419 174.468 175.900 -0.021 0.000 1.179 142 Y CA -1.353 56.733 58.100 -0.024 0.000 1.050 142 Y CB 1.012 39.463 38.460 -0.016 0.000 1.308 142 Y HN 0.083 nan 8.280 nan 0.000 0.456 143 K N 1.729 122.142 120.400 0.020 0.000 2.274 143 K HA 0.512 4.832 4.320 0.001 0.000 0.262 143 K C -0.492 176.167 176.600 0.098 0.000 0.961 143 K CA -0.734 55.515 56.287 -0.063 0.000 0.833 143 K CB 1.653 34.120 32.500 -0.056 0.000 1.102 143 K HN 0.838 nan 8.250 nan 0.000 0.436 144 S N 2.646 118.397 115.700 0.085 0.000 2.549 144 S HA -0.022 4.448 4.470 0.001 0.000 0.283 144 S C 1.651 176.383 174.600 0.221 0.000 1.320 144 S CA -0.598 57.733 58.200 0.218 0.000 1.058 144 S CB 0.090 63.438 63.200 0.247 0.000 0.882 144 S HN 0.832 nan 8.310 nan 0.000 0.498 145 C N 3.796 123.223 119.300 0.211 0.000 2.419 145 C HA 0.170 4.631 4.460 0.001 0.000 0.281 145 C C 2.165 177.303 174.990 0.246 0.000 1.336 145 C CA 0.516 59.651 59.018 0.195 0.000 1.770 145 C CB -1.993 25.843 27.740 0.159 0.000 1.929 145 C HN 0.886 nan 8.230 nan 0.000 0.509 146 A N -0.559 122.415 122.820 0.258 0.000 2.307 146 A HA 0.154 4.475 4.320 0.001 0.000 0.218 146 A C 1.704 179.462 177.584 0.290 0.000 1.228 146 A CA 0.702 52.925 52.037 0.310 0.000 0.857 146 A CB -1.141 17.989 19.000 0.217 0.000 0.897 146 A HN 0.816 nan 8.150 nan 0.000 0.495 147 H N 0.849 120.031 119.070 0.187 0.000 2.319 147 H HA -0.155 4.402 4.556 0.001 0.000 0.297 147 H C 0.844 176.265 175.328 0.155 0.000 1.097 147 H CA 2.270 58.435 56.048 0.196 0.000 1.285 147 H CB 0.136 29.978 29.762 0.133 0.000 1.368 147 H HN 0.361 nan 8.280 nan 0.000 0.495 148 D N -1.135 119.291 120.400 0.044 0.000 2.363 148 D HA -0.077 4.564 4.640 0.001 0.000 0.226 148 D C 0.946 176.963 176.300 -0.473 0.000 1.020 148 D CA 0.527 54.396 54.000 -0.218 0.000 0.892 148 D CB -0.295 40.323 40.800 -0.304 0.000 0.900 148 D HN 0.600 nan 8.370 nan 0.000 0.531 149 W N -0.444 120.844 121.300 -0.020 0.000 2.993 149 W HA 0.108 4.769 4.660 0.001 0.000 0.290 149 W C 1.825 178.267 176.519 -0.129 0.000 1.203 149 W CA -0.161 57.152 57.345 -0.053 0.000 1.582 149 W CB 0.288 29.730 29.460 -0.030 0.000 1.033 149 W HN -0.221 nan 8.180 nan 0.000 0.594 150 V N -1.168 118.721 119.914 -0.041 0.000 2.725 150 V HA -0.017 4.104 4.120 0.001 0.000 0.247 150 V C -0.302 175.451 176.094 -0.568 0.000 1.058 150 V CA 0.968 63.074 62.300 -0.325 0.000 1.080 150 V CB -0.597 30.971 31.823 -0.424 0.000 0.713 150 V HN -0.086 nan 8.190 nan 0.000 0.465 151 Y N 0.031 120.181 120.300 -0.250 0.000 2.425 151 Y HA 0.500 5.051 4.550 0.001 0.000 0.344 151 Y C 0.539 176.331 175.900 -0.180 0.000 0.969 151 Y CA -1.417 56.540 58.100 -0.239 0.000 1.052 151 Y CB 1.190 39.413 38.460 -0.396 0.000 1.215 151 Y HN 0.117 nan 8.280 nan 0.000 0.451 152 E N 0.000 120.230 120.200 0.050 0.000 2.725 152 E HA 0.000 4.351 4.350 0.001 0.000 0.291 152 E CA 0.000 56.402 56.400 0.004 0.000 0.976 152 E CB 0.000 29.707 29.700 0.012 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440