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 2qux_1_P DATA FIRST_RESID 0 DATA SEQUENCE MSKTIVLSVG EATRTLTEIQ STADRQIFEE KVGPLVGRLR LTASLRQNGA DATA SEQUENCE KTAYRVNLKL DQADVVDSGX XXXXXLPKVR YTQVWSHDVT IVANSTEASR DATA SEQUENCE KSLYDLTKSL VATSQVEDLV VNLVPLGR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.301 176.300 0.001 0.000 1.140 0 M CA 0.000 55.300 55.300 0.001 0.000 0.988 0 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 1 S N 2.652 118.352 115.700 0.000 0.000 2.516 1 S HA 0.392 4.862 4.470 0.000 0.000 0.282 1 S C 0.043 174.654 174.600 0.018 0.000 1.286 1 S CA -0.475 57.723 58.200 -0.004 0.000 1.066 1 S CB 0.472 63.667 63.200 -0.008 0.000 0.884 1 S HN 0.188 nan 8.310 nan 0.000 0.491 2 K N 2.466 122.880 120.400 0.023 0.000 2.258 2 K HA 0.402 4.722 4.320 0.000 0.000 0.264 2 K C 0.655 177.359 176.600 0.173 0.000 1.007 2 K CA -0.035 56.304 56.287 0.088 0.000 0.941 2 K CB 0.957 33.521 32.500 0.107 0.000 0.966 2 K HN 0.974 nan 8.250 nan 0.000 0.480 3 T N -1.884 112.793 114.554 0.204 0.000 2.868 3 T HA 0.648 4.998 4.350 0.000 0.000 0.306 3 T C -0.582 174.170 174.700 0.086 0.000 1.224 3 T CA -0.909 61.315 62.100 0.207 0.000 1.012 3 T CB 1.271 70.200 68.868 0.100 0.000 1.221 3 T HN 0.507 nan 8.240 nan 0.000 0.499 4 I N 1.454 122.011 120.570 -0.022 0.000 2.498 4 I HA 0.761 4.931 4.170 0.000 0.000 0.290 4 I C -1.330 174.738 176.117 -0.081 0.000 1.032 4 I CA -1.146 60.069 61.300 -0.142 0.000 1.073 4 I CB 1.692 39.474 38.000 -0.362 0.000 1.251 4 I HN 0.695 nan 8.210 nan 0.000 0.426 5 V N 8.347 128.221 119.914 -0.066 0.000 2.448 5 V HA 0.579 4.699 4.120 0.000 0.000 0.295 5 V C -0.999 175.063 176.094 -0.053 0.000 1.025 5 V CA -0.459 61.816 62.300 -0.043 0.000 0.859 5 V CB 1.713 33.522 31.823 -0.024 0.000 0.988 5 V HN 0.612 nan 8.190 nan 0.000 0.431 6 L N 5.933 127.128 121.223 -0.047 0.000 2.333 6 L HA 0.603 4.943 4.340 0.000 0.000 0.280 6 L C -0.051 176.797 176.870 -0.037 0.000 1.004 6 L CA -0.389 54.419 54.840 -0.052 0.000 0.820 6 L CB 2.112 44.134 42.059 -0.061 0.000 1.247 6 L HN 0.535 nan 8.230 nan 0.000 0.416 7 S N 2.453 118.132 115.700 -0.036 0.000 2.429 7 S HA 0.454 4.924 4.470 0.000 0.000 0.302 7 S C -0.023 174.562 174.600 -0.026 0.000 1.115 7 S CA -0.520 57.664 58.200 -0.026 0.000 1.095 7 S CB 1.636 64.822 63.200 -0.023 0.000 0.987 7 S HN 0.331 nan 8.310 nan 0.000 0.474 8 V N 3.827 123.730 119.914 -0.019 0.000 2.260 8 V HA 0.572 4.692 4.120 0.000 0.000 0.263 8 V C 1.049 177.138 176.094 -0.009 0.000 1.036 8 V CA 0.281 62.572 62.300 -0.015 0.000 0.874 8 V CB -0.401 31.415 31.823 -0.011 0.000 1.116 8 V HN 1.202 nan 8.190 nan 0.000 0.454 9 G N 4.049 112.843 108.800 -0.010 0.000 2.595 9 G HA2 -0.362 3.598 3.960 0.000 0.000 0.297 9 G HA3 -0.362 3.598 3.960 0.000 0.000 0.297 9 G C 0.783 175.680 174.900 -0.005 0.000 1.181 9 G CA 0.813 45.909 45.100 -0.006 0.000 0.963 9 G HN 0.611 nan 8.290 nan 0.000 0.541 10 E N 1.782 121.981 120.200 -0.003 0.000 2.478 10 E HA 0.578 4.928 4.350 0.000 0.000 0.194 10 E C 1.402 178.001 176.600 -0.003 0.000 1.045 10 E CA 1.310 57.708 56.400 -0.002 0.000 0.868 10 E CB -0.009 29.691 29.700 -0.001 0.000 0.885 10 E HN 0.942 nan 8.360 nan 0.000 0.505 11 A N -0.906 121.912 122.820 -0.003 0.000 2.261 11 A HA 0.711 5.031 4.320 0.000 0.000 0.323 11 A C -0.064 177.516 177.584 -0.006 0.000 1.107 11 A CA -0.299 51.736 52.037 -0.003 0.000 0.883 11 A CB 1.422 20.422 19.000 -0.001 0.000 1.251 11 A HN 0.085 nan 8.150 nan 0.000 0.502 12 T N -0.168 114.383 114.554 -0.005 0.000 2.916 12 T HA 0.616 4.967 4.350 0.000 0.000 0.305 12 T C -1.569 173.128 174.700 -0.005 0.000 1.119 12 T CA -0.762 61.333 62.100 -0.008 0.000 1.008 12 T CB 0.820 69.684 68.868 -0.007 0.000 1.129 12 T HN 0.565 nan 8.240 nan 0.000 0.480 13 R N 2.903 123.398 120.500 -0.009 0.000 2.483 13 R HA 0.467 4.807 4.340 0.000 0.000 0.303 13 R C -1.092 175.205 176.300 -0.005 0.000 0.987 13 R CA -0.652 55.445 56.100 -0.005 0.000 0.881 13 R CB 1.548 31.844 30.300 -0.007 0.000 1.177 13 R HN 0.677 nan 8.270 nan 0.000 0.451 14 T N 3.991 118.548 114.554 0.006 0.000 2.758 14 T HA 0.457 4.807 4.350 0.000 0.000 0.285 14 T C -0.227 174.494 174.700 0.035 0.000 0.981 14 T CA -0.533 61.576 62.100 0.014 0.000 0.965 14 T CB 1.018 69.897 68.868 0.017 0.000 0.927 14 T HN 0.086 nan 8.240 nan 0.000 0.448 15 L N 3.587 124.838 121.223 0.048 0.000 2.307 15 L HA 0.524 4.864 4.340 0.000 0.000 0.284 15 L C 0.501 177.499 176.870 0.214 0.000 1.023 15 L CA -0.151 54.755 54.840 0.109 0.000 0.810 15 L CB 1.713 43.819 42.059 0.078 0.000 1.231 15 L HN 0.619 nan 8.230 nan 0.000 0.423 16 T N 1.784 116.462 114.554 0.207 0.000 2.823 16 T HA 0.272 4.622 4.350 0.000 0.000 0.279 16 T C -0.237 174.502 174.700 0.066 0.000 0.998 16 T CA -0.609 61.589 62.100 0.163 0.000 0.994 16 T CB 1.293 70.200 68.868 0.064 0.000 0.960 16 T HN 0.487 nan 8.240 nan 0.000 0.448 17 E N 2.671 122.793 120.200 -0.131 0.000 2.383 17 E HA 0.073 4.423 4.350 0.000 0.000 0.257 17 E C 1.004 177.441 176.600 -0.272 0.000 1.079 17 E CA -0.062 55.999 56.400 -0.564 0.000 0.934 17 E CB 0.105 29.438 29.700 -0.611 0.000 0.978 17 E HN 0.703 nan 8.360 nan 0.000 0.462 18 I N 1.290 121.718 120.570 -0.238 0.000 3.526 18 I HA 0.156 4.326 4.170 0.000 0.000 0.294 18 I C 0.271 176.318 176.117 -0.116 0.000 1.229 18 I CA -0.255 60.971 61.300 -0.124 0.000 1.408 18 I CB 0.098 38.058 38.000 -0.067 0.000 1.127 18 I HN 0.456 nan 8.210 nan 0.000 0.439 19 Q N 1.272 120.980 119.800 -0.153 0.000 2.687 19 Q HA 0.697 5.037 4.340 0.000 0.000 0.295 19 Q C -1.167 174.751 176.000 -0.137 0.000 0.920 19 Q CA -0.731 55.003 55.803 -0.116 0.000 0.766 19 Q CB 1.764 30.461 28.738 -0.069 0.000 1.467 19 Q HN 0.238 nan 8.270 nan 0.000 0.415 20 S N -0.786 114.860 115.700 -0.091 0.000 2.590 20 S HA 0.533 5.003 4.470 0.000 0.000 0.286 20 S C -0.665 173.912 174.600 -0.038 0.000 1.147 20 S CA -0.439 57.718 58.200 -0.071 0.000 0.963 20 S CB 0.850 63.996 63.200 -0.090 0.000 1.124 20 S HN 0.906 nan 8.310 nan 0.000 0.458 21 T N 0.441 114.983 114.554 -0.020 0.000 2.899 21 T HA 0.702 5.052 4.350 0.000 0.000 0.284 21 T C 1.657 176.357 174.700 0.000 0.000 1.004 21 T CA -0.401 61.694 62.100 -0.007 0.000 1.043 21 T CB 1.141 70.010 68.868 0.000 0.000 1.013 21 T HN 1.177 nan 8.240 nan 0.000 0.518 22 A N 1.239 124.063 122.820 0.006 0.000 2.032 22 A HA -0.126 4.194 4.320 0.000 0.000 0.221 22 A C 1.683 179.284 177.584 0.028 0.000 1.165 22 A CA 1.965 54.011 52.037 0.014 0.000 0.645 22 A CB -0.968 18.042 19.000 0.016 0.000 0.807 22 A HN 0.918 nan 8.150 nan 0.000 0.453 23 D N -0.638 119.780 120.400 0.030 0.000 2.107 23 D HA 0.027 4.667 4.640 0.000 0.000 0.204 23 D C 0.706 177.034 176.300 0.047 0.000 0.978 23 D CA 0.870 54.896 54.000 0.043 0.000 0.852 23 D CB -0.092 40.732 40.800 0.040 0.000 1.008 23 D HN 0.382 nan 8.370 nan 0.000 0.458 24 R N 1.356 121.877 120.500 0.036 0.000 2.230 24 R HA 0.339 4.679 4.340 0.000 0.000 0.337 24 R C -0.448 175.868 176.300 0.028 0.000 1.063 24 R CA -0.180 55.944 56.100 0.041 0.000 0.935 24 R CB 0.613 30.933 30.300 0.033 0.000 1.121 24 R HN 0.217 nan 8.270 nan 0.000 0.486 25 Q N 2.644 122.476 119.800 0.053 0.000 2.259 25 Q HA 0.423 4.763 4.340 0.000 0.000 0.249 25 Q C -0.231 175.785 176.000 0.026 0.000 0.914 25 Q CA -0.190 55.620 55.803 0.012 0.000 0.904 25 Q CB 1.759 30.572 28.738 0.124 0.000 1.213 25 Q HN 0.482 nan 8.270 nan 0.000 0.428 26 I N 2.171 122.669 120.570 -0.120 0.000 2.498 26 I HA 0.412 4.582 4.170 0.000 0.000 0.290 26 I C -1.120 174.867 176.117 -0.218 0.000 1.032 26 I CA -0.673 60.601 61.300 -0.044 0.000 1.073 26 I CB 1.151 39.137 38.000 -0.023 0.000 1.251 26 I HN 0.465 nan 8.210 nan 0.000 0.426 27 F N 3.886 123.841 119.950 0.009 0.000 2.520 27 F HA 0.539 5.066 4.527 0.000 0.000 0.322 27 F C 0.189 175.994 175.800 0.007 0.000 1.103 27 F CA -0.495 57.508 58.000 0.005 0.000 0.926 27 F CB 1.886 40.886 39.000 0.001 0.000 1.154 27 F HN 0.345 nan 8.300 nan 0.000 0.453 28 E N 0.846 121.142 120.200 0.160 0.000 2.367 28 E HA 0.164 4.514 4.350 0.000 0.000 0.273 28 E C -1.355 175.297 176.600 0.087 0.000 0.903 28 E CA -1.032 55.429 56.400 0.101 0.000 0.764 28 E CB 2.641 32.373 29.700 0.053 0.000 1.252 28 E HN 0.570 nan 8.360 nan 0.000 0.446 29 E N 2.519 122.757 120.200 0.064 0.000 2.104 29 E HA 0.029 4.379 4.350 0.000 0.000 0.278 29 E C -0.598 176.021 176.600 0.033 0.000 1.127 29 E CA -0.048 56.380 56.400 0.046 0.000 0.897 29 E CB 0.340 30.060 29.700 0.034 0.000 1.043 29 E HN 0.187 nan 8.360 nan 0.000 0.410 30 K N 4.322 124.740 120.400 0.030 0.000 2.449 30 K HA 0.090 4.410 4.320 0.000 0.000 0.237 30 K C -0.329 176.279 176.600 0.014 0.000 1.265 30 K CA -0.080 56.218 56.287 0.019 0.000 1.193 30 K CB -0.314 32.196 32.500 0.016 0.000 1.515 30 K HN 0.324 nan 8.250 nan 0.000 0.259 31 V N -2.703 117.218 119.914 0.013 0.000 2.971 31 V HA 0.871 4.991 4.120 0.000 0.000 0.309 31 V C 0.142 176.240 176.094 0.006 0.000 1.130 31 V CA -0.100 62.205 62.300 0.009 0.000 0.964 31 V CB 1.497 33.325 31.823 0.009 0.000 1.029 31 V HN 0.705 nan 8.190 nan 0.000 0.427 32 G N 3.925 112.728 108.800 0.003 0.000 2.584 32 G HA2 -0.072 3.888 3.960 0.000 0.000 0.229 32 G HA3 -0.072 3.888 3.960 0.000 0.000 0.229 32 G C -2.490 172.410 174.900 -0.000 0.000 1.320 32 G CA -0.211 44.890 45.100 0.001 0.000 0.891 32 G HN 1.109 nan 8.290 nan 0.000 0.573 33 P HA 0.350 nan 4.420 nan 0.000 0.268 33 P C 1.380 178.679 177.300 -0.001 0.000 1.208 33 P CA -0.286 62.812 63.100 -0.003 0.000 0.777 33 P CB 0.168 31.864 31.700 -0.007 0.000 0.875 34 L N 0.955 122.177 121.223 -0.001 0.000 2.201 34 L HA -0.041 4.299 4.340 0.000 0.000 0.212 34 L C 1.102 177.973 176.870 0.001 0.000 1.105 34 L CA 0.516 55.357 54.840 0.001 0.000 0.775 34 L CB -0.634 41.425 42.059 0.000 0.000 0.913 34 L HN 0.266 nan 8.230 nan 0.000 0.440 35 V N -1.457 118.456 119.914 -0.002 0.000 2.649 35 V HA 0.634 4.754 4.120 0.000 0.000 0.292 35 V C 1.051 177.141 176.094 -0.006 0.000 1.055 35 V CA -0.242 62.056 62.300 -0.003 0.000 1.023 35 V CB 0.523 32.342 31.823 -0.007 0.000 0.992 35 V HN 0.464 nan 8.190 nan 0.000 0.480 36 G N 3.354 112.152 108.800 -0.003 0.000 2.198 36 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 36 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 36 G C 0.228 175.129 174.900 0.001 0.000 1.042 36 G CA 0.431 45.526 45.100 -0.007 0.000 0.791 36 G HN 0.985 nan 8.290 nan 0.000 0.502 37 R N -0.976 119.531 120.500 0.011 0.000 2.441 37 R HA 0.462 4.802 4.340 0.000 0.000 0.284 37 R C 0.644 176.962 176.300 0.030 0.000 1.070 37 R CA -0.993 55.118 56.100 0.018 0.000 1.047 37 R CB 0.829 31.142 30.300 0.021 0.000 1.016 37 R HN 0.201 nan 8.270 nan 0.000 0.477 38 L N 3.508 124.751 121.223 0.032 0.000 2.654 38 L HA -0.022 4.318 4.340 0.000 0.000 0.271 38 L C 0.192 177.097 176.870 0.058 0.000 1.169 38 L CA 1.253 56.119 54.840 0.043 0.000 0.947 38 L CB -0.218 41.862 42.059 0.036 0.000 1.232 38 L HN 0.458 nan 8.230 nan 0.000 0.486 39 R N 5.478 126.019 120.500 0.067 0.000 2.637 39 R HA 0.594 4.934 4.340 0.000 0.000 0.291 39 R C -1.762 174.597 176.300 0.099 0.000 0.963 39 R CA -0.864 55.288 56.100 0.086 0.000 0.901 39 R CB 1.220 31.565 30.300 0.075 0.000 1.160 39 R HN 0.623 nan 8.270 nan 0.000 0.457 40 L N 4.090 125.394 121.223 0.136 0.000 2.406 40 L HA 0.445 4.785 4.340 0.000 0.000 0.270 40 L C -1.387 175.604 176.870 0.202 0.000 0.982 40 L CA -0.194 54.726 54.840 0.132 0.000 0.843 40 L CB 2.037 44.129 42.059 0.054 0.000 1.225 40 L HN 0.721 nan 8.230 nan 0.000 0.412 41 T N 3.945 118.591 114.554 0.154 0.000 2.767 41 T HA 0.763 5.113 4.350 0.000 0.000 0.284 41 T C 0.007 174.794 174.700 0.144 0.000 0.973 41 T CA -0.413 61.778 62.100 0.151 0.000 0.996 41 T CB 1.665 70.597 68.868 0.107 0.000 0.927 41 T HN 0.728 nan 8.240 nan 0.000 0.456 42 A N 2.672 125.590 122.820 0.163 0.000 2.401 42 A HA 0.920 5.241 4.320 0.000 0.000 0.310 42 A C -0.143 177.509 177.584 0.113 0.000 1.075 42 A CA -0.819 51.297 52.037 0.131 0.000 0.746 42 A CB 1.445 20.531 19.000 0.144 0.000 1.277 42 A HN 1.004 nan 8.150 nan 0.000 0.425 43 S N 0.386 116.142 115.700 0.093 0.000 2.596 43 S HA 0.787 5.257 4.470 0.000 0.000 0.270 43 S C -1.604 173.045 174.600 0.083 0.000 1.155 43 S CA -0.637 57.612 58.200 0.082 0.000 0.827 43 S CB 1.449 64.693 63.200 0.073 0.000 1.130 43 S HN 1.832 nan 8.310 nan 0.000 0.467 44 L N 1.002 122.276 121.223 0.086 0.000 2.470 44 L HA 0.777 5.117 4.340 0.000 0.000 0.268 44 L C -1.419 175.520 176.870 0.114 0.000 0.964 44 L CA -0.257 54.649 54.840 0.111 0.000 0.839 44 L CB 1.841 43.967 42.059 0.111 0.000 1.276 44 L HN 0.881 nan 8.230 nan 0.000 0.403 45 R N 3.552 124.123 120.500 0.118 0.000 2.673 45 R HA 0.525 4.865 4.340 0.000 0.000 0.281 45 R C -1.257 175.055 176.300 0.019 0.000 0.991 45 R CA -0.764 55.374 56.100 0.064 0.000 0.896 45 R CB 2.201 32.525 30.300 0.039 0.000 1.201 45 R HN 0.703 nan 8.270 nan 0.000 0.457 46 Q N 1.591 121.338 119.800 -0.088 0.000 2.230 46 Q HA 0.241 4.581 4.340 0.000 0.000 0.253 46 Q C 0.300 176.209 176.000 -0.152 0.000 0.919 46 Q CA -0.967 54.672 55.803 -0.272 0.000 0.908 46 Q CB 1.349 29.863 28.738 -0.374 0.000 1.245 46 Q HN 0.513 nan 8.270 nan 0.000 0.437 47 N N 0.479 119.088 118.700 -0.152 0.000 2.317 47 N HA 0.018 4.758 4.740 0.000 0.000 0.245 47 N C 0.801 176.264 175.510 -0.079 0.000 1.294 47 N CA 0.239 53.239 53.050 -0.084 0.000 0.924 47 N CB 0.230 38.681 38.487 -0.059 0.000 1.186 47 N HN 0.661 nan 8.380 nan 0.000 0.495 48 G N -0.952 107.819 108.800 -0.049 0.000 2.394 48 G HA2 -0.101 3.859 3.960 0.000 0.000 0.215 48 G HA3 -0.101 3.859 3.960 0.000 0.000 0.215 48 G C 1.343 176.218 174.900 -0.040 0.000 1.165 48 G CA 1.036 46.112 45.100 -0.040 0.000 0.784 48 G HN 0.798 nan 8.290 nan 0.000 0.535 49 A N -0.336 122.461 122.820 -0.038 0.000 2.121 49 A HA 0.207 4.527 4.320 0.000 0.000 0.218 49 A C 1.543 179.099 177.584 -0.048 0.000 1.154 49 A CA 1.685 53.701 52.037 -0.034 0.000 0.679 49 A CB -0.335 18.650 19.000 -0.024 0.000 0.795 49 A HN 0.404 nan 8.150 nan 0.000 0.458 50 K N -1.614 118.741 120.400 -0.077 0.000 3.218 50 K HA -0.144 4.176 4.320 0.000 0.000 0.276 50 K C 0.529 177.066 176.600 -0.104 0.000 1.173 50 K CA 1.020 57.237 56.287 -0.116 0.000 0.812 50 K CB -1.931 30.515 32.500 -0.091 0.000 1.275 50 K HN 0.723 nan 8.250 nan 0.000 0.504 51 T N -2.971 111.536 114.554 -0.079 0.000 3.044 51 T HA 0.612 4.962 4.350 0.000 0.000 0.260 51 T C 0.193 174.886 174.700 -0.013 0.000 1.019 51 T CA 0.143 62.224 62.100 -0.033 0.000 0.921 51 T CB 0.982 69.845 68.868 -0.009 0.000 1.053 51 T HN 0.413 nan 8.240 nan 0.000 0.533 52 A N 0.251 123.031 122.820 -0.067 0.000 2.604 52 A HA 0.718 5.038 4.320 0.000 0.000 0.295 52 A C -1.870 175.665 177.584 -0.082 0.000 1.067 52 A CA -1.112 50.934 52.037 0.014 0.000 0.683 52 A CB 1.054 20.078 19.000 0.041 0.000 1.281 52 A HN 0.313 nan 8.150 nan 0.000 0.407 53 Y N 0.567 120.878 120.300 0.018 0.000 2.496 53 Y HA 0.750 5.300 4.550 0.000 0.000 0.331 53 Y C 0.665 176.580 175.900 0.026 0.000 1.140 53 Y CA -0.784 57.329 58.100 0.020 0.000 1.166 53 Y CB 1.526 39.998 38.460 0.019 0.000 1.249 53 Y HN 0.505 nan 8.280 nan 0.000 0.479 54 R N 1.503 122.114 120.500 0.186 0.000 2.473 54 R HA 0.400 4.740 4.340 0.000 0.000 0.303 54 R C -1.751 174.623 176.300 0.122 0.000 1.002 54 R CA -0.763 55.414 56.100 0.127 0.000 0.884 54 R CB 1.560 31.911 30.300 0.084 0.000 1.173 54 R HN 0.439 nan 8.270 nan 0.000 0.464 55 V N 4.453 124.433 119.914 0.110 0.000 2.406 55 V HA 0.269 4.389 4.120 0.000 0.000 0.272 55 V C 0.298 176.452 176.094 0.099 0.000 1.043 55 V CA -0.478 61.877 62.300 0.092 0.000 0.915 55 V CB 0.969 32.833 31.823 0.068 0.000 0.988 55 V HN 0.537 nan 8.190 nan 0.000 0.466 56 N N 6.254 125.012 118.700 0.098 0.000 2.417 56 N HA 0.591 5.331 4.740 0.000 0.000 0.274 56 N C -1.114 174.465 175.510 0.115 0.000 0.987 56 N CA -0.479 52.638 53.050 0.113 0.000 0.912 56 N CB 2.555 41.101 38.487 0.097 0.000 1.177 56 N HN 0.447 nan 8.380 nan 0.000 0.490 57 L N 1.252 122.566 121.223 0.152 0.000 2.333 57 L HA 0.583 4.923 4.340 0.000 0.000 0.269 57 L C 0.026 177.031 176.870 0.225 0.000 1.010 57 L CA -0.743 54.179 54.840 0.137 0.000 0.818 57 L CB 2.039 44.112 42.059 0.025 0.000 1.306 57 L HN 0.369 nan 8.230 nan 0.000 0.430 58 K N 2.772 123.283 120.400 0.185 0.000 2.690 58 K HA 0.352 4.672 4.320 0.000 0.000 0.264 58 K C -2.073 174.623 176.600 0.161 0.000 1.040 58 K CA -0.642 55.760 56.287 0.192 0.000 0.946 58 K CB 1.721 34.306 32.500 0.142 0.000 1.268 58 K HN 0.393 nan 8.250 nan 0.000 0.473 59 L N 4.332 125.667 121.223 0.186 0.000 2.260 59 L HA 0.407 4.747 4.340 0.000 0.000 0.289 59 L C -1.121 175.836 176.870 0.145 0.000 1.057 59 L CA 0.215 55.139 54.840 0.140 0.000 0.811 59 L CB 0.990 43.122 42.059 0.122 0.000 1.184 59 L HN 0.536 nan 8.230 nan 0.000 0.429 60 D N 4.933 125.400 120.400 0.112 0.000 2.256 60 D HA 0.234 4.874 4.640 0.000 0.000 0.240 60 D C -0.715 175.638 176.300 0.088 0.000 1.062 60 D CA -0.057 54.004 54.000 0.102 0.000 0.832 60 D CB 1.740 42.590 40.800 0.083 0.000 1.135 60 D HN 0.483 nan 8.370 nan 0.000 0.484 61 Q N 1.504 121.362 119.800 0.096 0.000 2.413 61 Q HA 0.541 4.881 4.340 0.000 0.000 0.258 61 Q C -1.072 174.969 176.000 0.068 0.000 1.037 61 Q CA -0.744 55.106 55.803 0.079 0.000 0.764 61 Q CB 1.295 30.089 28.738 0.094 0.000 1.217 61 Q HN 0.558 nan 8.270 nan 0.000 0.490 62 A N 3.201 126.037 122.820 0.027 0.000 2.386 62 A HA 0.166 4.486 4.320 0.000 0.000 0.248 62 A C -0.301 177.225 177.584 -0.098 0.000 1.082 62 A CA -0.177 51.845 52.037 -0.025 0.000 0.789 62 A CB 0.533 19.516 19.000 -0.029 0.000 1.025 62 A HN 0.808 nan 8.150 nan 0.000 0.490 63 D N 1.897 122.133 120.400 -0.274 0.000 2.460 63 D HA 0.402 5.042 4.640 0.000 0.000 0.232 63 D C -1.129 174.989 176.300 -0.303 0.000 1.079 63 D CA -0.061 53.704 54.000 -0.392 0.000 0.864 63 D CB 1.178 41.420 40.800 -0.929 0.000 1.048 63 D HN 0.157 nan 8.370 nan 0.000 0.523 64 V N 4.338 124.154 119.914 -0.162 0.000 2.383 64 V HA 0.201 4.321 4.120 0.000 0.000 0.275 64 V C 0.533 176.574 176.094 -0.087 0.000 1.036 64 V CA -0.758 61.477 62.300 -0.107 0.000 0.889 64 V CB 1.343 33.128 31.823 -0.063 0.000 0.985 64 V HN 0.386 nan 8.190 nan 0.000 0.459 65 V N 1.255 121.123 119.914 -0.077 0.000 2.398 65 V HA 0.605 4.725 4.120 0.000 0.000 0.286 65 V C -0.293 175.783 176.094 -0.031 0.000 1.026 65 V CA -0.445 61.828 62.300 -0.047 0.000 0.868 65 V CB 1.717 33.517 31.823 -0.039 0.000 0.982 65 V HN 0.765 nan 8.190 nan 0.000 0.443 66 D N 4.410 124.797 120.400 -0.022 0.000 2.485 66 D HA 0.261 4.901 4.640 0.000 0.000 0.256 66 D C 0.551 176.846 176.300 -0.010 0.000 1.141 66 D CA -0.021 53.970 54.000 -0.015 0.000 0.942 66 D CB 1.122 41.914 40.800 -0.013 0.000 1.003 66 D HN 0.865 nan 8.370 nan 0.000 0.507 67 S N 1.473 117.168 115.700 -0.009 0.000 2.979 67 S HA 0.630 5.101 4.470 0.000 0.000 0.210 67 S C 0.680 175.278 174.600 -0.004 0.000 1.364 67 S CA -0.068 58.130 58.200 -0.005 0.000 1.208 67 S CB 0.438 63.636 63.200 -0.003 0.000 1.167 67 S HN 0.577 nan 8.310 nan 0.000 0.519 76 P HA 0.152 nan 4.420 nan 0.000 0.268 76 P C -1.426 175.863 177.300 -0.018 0.000 1.204 76 P CA -0.064 63.027 63.100 -0.016 0.000 0.768 76 P CB 1.085 32.776 31.700 -0.015 0.000 0.842 77 K N 2.256 122.641 120.400 -0.026 0.000 2.507 77 K HA 0.334 4.654 4.320 0.000 0.000 0.251 77 K C -1.075 175.496 176.600 -0.049 0.000 0.943 77 K CA -0.879 55.391 56.287 -0.028 0.000 0.794 77 K CB 1.767 34.256 32.500 -0.020 0.000 1.188 77 K HN 0.087 nan 8.250 nan 0.000 0.428 78 V N 6.299 126.185 119.914 -0.047 0.000 2.403 78 V HA 0.075 4.195 4.120 0.000 0.000 0.265 78 V C 1.405 177.453 176.094 -0.077 0.000 1.034 78 V CA 0.168 62.423 62.300 -0.075 0.000 1.036 78 V CB 0.540 32.336 31.823 -0.044 0.000 1.032 78 V HN 0.809 nan 8.190 nan 0.000 0.478 79 R N 3.782 124.192 120.500 -0.150 0.000 2.062 79 R HA -0.006 4.334 4.340 0.000 0.000 0.231 79 R C 0.119 176.426 176.300 0.013 0.000 1.136 79 R CA 1.562 57.604 56.100 -0.097 0.000 0.948 79 R CB 0.049 30.241 30.300 -0.181 0.000 0.845 79 R HN 0.822 nan 8.270 nan 0.000 0.430 80 Y N -3.239 117.069 120.300 0.013 0.000 2.670 80 Y HA 0.519 5.069 4.550 0.000 0.000 0.334 80 Y C -1.164 174.746 175.900 0.018 0.000 1.185 80 Y CA -1.428 56.679 58.100 0.013 0.000 1.053 80 Y CB 1.128 39.594 38.460 0.010 0.000 1.298 80 Y HN -0.297 nan 8.280 nan 0.000 0.459 81 T N 1.761 116.475 114.554 0.267 0.000 2.861 81 T HA 0.475 4.825 4.350 0.000 0.000 0.287 81 T C -1.098 173.728 174.700 0.210 0.000 1.003 81 T CA -0.862 61.348 62.100 0.183 0.000 0.977 81 T CB 1.736 70.663 68.868 0.099 0.000 0.996 81 T HN 0.622 nan 8.240 nan 0.000 0.448 82 Q N 1.431 121.348 119.800 0.195 0.000 2.309 82 Q HA 0.769 5.109 4.340 0.000 0.000 0.264 82 Q C -1.118 174.959 176.000 0.129 0.000 1.008 82 Q CA -0.941 54.948 55.803 0.142 0.000 0.853 82 Q CB 2.454 31.285 28.738 0.154 0.000 1.314 82 Q HN 0.421 nan 8.270 nan 0.000 0.448 83 V N 1.357 121.335 119.914 0.107 0.000 2.789 83 V HA 0.466 4.586 4.120 0.000 0.000 0.311 83 V C -1.367 174.828 176.094 0.169 0.000 1.073 83 V CA -0.925 61.453 62.300 0.131 0.000 0.921 83 V CB 2.334 34.211 31.823 0.090 0.000 1.009 83 V HN 0.751 nan 8.190 nan 0.000 0.426 84 W N 4.641 125.952 121.300 0.018 0.000 2.521 84 W HA 0.631 5.291 4.660 0.000 0.000 0.310 84 W C -0.002 176.499 176.519 -0.031 0.000 1.000 84 W CA -0.777 56.549 57.345 -0.032 0.000 1.353 84 W CB 1.725 31.181 29.460 -0.007 0.000 1.276 84 W HN 0.726 nan 8.180 nan 0.000 0.417 85 S N 3.974 119.810 115.700 0.227 0.000 2.651 85 S HA 0.660 5.130 4.470 0.000 0.000 0.291 85 S C -0.721 173.896 174.600 0.028 0.000 1.141 85 S CA -0.367 57.945 58.200 0.187 0.000 1.027 85 S CB 2.227 65.499 63.200 0.120 0.000 1.043 85 S HN 0.468 nan 8.310 nan 0.000 0.530 86 H N 0.582 119.761 119.070 0.181 0.000 2.600 86 H HA 0.515 5.071 4.556 0.000 0.000 0.357 86 H C -1.510 173.880 175.328 0.104 0.000 1.106 86 H CA -0.543 55.597 56.048 0.153 0.000 1.193 86 H CB 2.058 31.890 29.762 0.117 0.000 1.594 86 H HN 0.701 nan 8.280 nan 0.000 0.526 87 D N 2.751 123.259 120.400 0.181 0.000 2.542 87 D HA 0.244 4.884 4.640 0.000 0.000 0.252 87 D C -1.171 175.200 176.300 0.118 0.000 1.222 87 D CA -0.507 53.570 54.000 0.128 0.000 0.895 87 D CB 1.447 42.299 40.800 0.086 0.000 1.207 87 D HN 0.181 nan 8.370 nan 0.000 0.558 88 V N 3.259 123.242 119.914 0.115 0.000 2.334 88 V HA 0.434 4.554 4.120 0.000 0.000 0.281 88 V C 0.529 176.679 176.094 0.093 0.000 1.016 88 V CA -0.702 61.661 62.300 0.104 0.000 0.832 88 V CB 1.477 33.362 31.823 0.104 0.000 0.999 88 V HN 0.514 nan 8.190 nan 0.000 0.439 89 T N 6.854 121.457 114.554 0.083 0.000 2.728 89 T HA 0.635 4.985 4.350 0.000 0.000 0.296 89 T C -0.204 174.547 174.700 0.085 0.000 0.940 89 T CA 0.185 62.334 62.100 0.082 0.000 1.013 89 T CB 0.226 69.132 68.868 0.065 0.000 0.912 89 T HN 0.428 nan 8.240 nan 0.000 0.484 90 I N 3.823 124.458 120.570 0.109 0.000 2.418 90 I HA 0.337 4.507 4.170 0.000 0.000 0.287 90 I C -0.154 176.053 176.117 0.151 0.000 1.008 90 I CA -0.919 60.446 61.300 0.107 0.000 1.104 90 I CB 1.883 39.931 38.000 0.080 0.000 1.264 90 I HN 0.287 nan 8.210 nan 0.000 0.438 91 V N 5.754 125.734 119.914 0.110 0.000 2.649 91 V HA 0.250 4.370 4.120 0.000 0.000 0.292 91 V C 1.172 177.350 176.094 0.140 0.000 1.055 91 V CA 0.014 62.380 62.300 0.110 0.000 1.023 91 V CB 1.341 33.205 31.823 0.068 0.000 0.992 91 V HN 0.961 nan 8.190 nan 0.000 0.480 92 A N 4.138 127.058 122.820 0.166 0.000 1.898 92 A HA -0.109 4.211 4.320 0.000 0.000 0.216 92 A C 1.737 179.388 177.584 0.112 0.000 1.181 92 A CA 1.552 53.712 52.037 0.206 0.000 0.620 92 A CB -0.510 18.605 19.000 0.191 0.000 0.819 92 A HN 0.944 nan 8.150 nan 0.000 0.442 93 N N 1.036 119.780 118.700 0.074 0.000 2.434 93 N HA -0.019 4.721 4.740 0.000 0.000 0.196 93 N C 0.256 175.790 175.510 0.039 0.000 1.183 93 N CA 0.746 53.826 53.050 0.049 0.000 0.849 93 N CB -0.719 37.790 38.487 0.036 0.000 0.992 93 N HN 0.409 nan 8.380 nan 0.000 0.460 94 S N -0.290 115.436 115.700 0.043 0.000 2.603 94 S HA 0.301 4.772 4.470 0.000 0.000 0.268 94 S C 0.486 175.098 174.600 0.020 0.000 1.317 94 S CA -0.597 57.622 58.200 0.031 0.000 1.012 94 S CB 0.603 63.824 63.200 0.035 0.000 0.926 94 S HN 0.391 nan 8.310 nan 0.000 0.539 95 T N -1.233 113.331 114.554 0.016 0.000 2.899 95 T HA 0.293 4.643 4.350 0.000 0.000 0.295 95 T C 0.836 175.539 174.700 0.005 0.000 1.033 95 T CA -0.663 61.443 62.100 0.010 0.000 1.084 95 T CB 0.893 69.767 68.868 0.010 0.000 0.979 95 T HN 0.782 nan 8.240 nan 0.000 0.532 96 E N 0.969 121.168 120.200 -0.002 0.000 2.150 96 E HA -0.128 4.222 4.350 0.000 0.000 0.193 96 E C 2.297 178.896 176.600 -0.001 0.000 0.985 96 E CA 0.990 57.385 56.400 -0.009 0.000 0.814 96 E CB -0.378 29.312 29.700 -0.017 0.000 0.752 96 E HN 0.855 nan 8.360 nan 0.000 0.466 97 A N 1.092 123.915 122.820 0.004 0.000 1.908 97 A HA -0.219 4.101 4.320 0.000 0.000 0.218 97 A C 2.344 179.940 177.584 0.019 0.000 1.181 97 A CA 2.237 54.281 52.037 0.011 0.000 0.627 97 A CB -0.677 18.329 19.000 0.010 0.000 0.818 97 A HN 0.437 nan 8.150 nan 0.000 0.445 98 S N -0.220 115.491 115.700 0.019 0.000 2.387 98 S HA -0.138 4.332 4.470 0.000 0.000 0.226 98 S C 1.985 176.605 174.600 0.034 0.000 1.026 98 S CA 1.055 59.270 58.200 0.025 0.000 0.972 98 S CB -0.429 62.785 63.200 0.024 0.000 0.814 98 S HN 0.629 nan 8.310 nan 0.000 0.477 99 R N 1.168 121.685 120.500 0.028 0.000 2.090 99 R HA 0.088 4.428 4.340 0.000 0.000 0.228 99 R C 2.390 178.725 176.300 0.058 0.000 1.110 99 R CA 1.324 57.445 56.100 0.034 0.000 0.973 99 R CB -0.293 30.011 30.300 0.006 0.000 0.869 99 R HN 0.354 nan 8.270 nan 0.000 0.440 100 K N 0.841 121.268 120.400 0.045 0.000 2.097 100 K HA -0.065 4.255 4.320 0.000 0.000 0.206 100 K C 2.102 178.770 176.600 0.114 0.000 1.049 100 K CA 1.682 58.013 56.287 0.073 0.000 0.933 100 K CB -0.397 32.124 32.500 0.035 0.000 0.717 100 K HN -0.039 nan 8.250 nan 0.000 0.442 101 S N -0.316 115.427 115.700 0.072 0.000 2.368 101 S HA -0.066 4.404 4.470 0.000 0.000 0.224 101 S C 1.754 176.388 174.600 0.057 0.000 1.029 101 S CA 1.029 59.264 58.200 0.057 0.000 0.988 101 S CB -0.421 62.801 63.200 0.037 0.000 0.838 101 S HN 0.359 nan 8.310 nan 0.000 0.462 102 L N 0.857 122.120 121.223 0.066 0.000 2.079 102 L HA -0.070 4.270 4.340 0.000 0.000 0.210 102 L C 2.015 178.928 176.870 0.072 0.000 1.081 102 L CA 2.072 56.950 54.840 0.063 0.000 0.752 102 L CB -1.042 41.059 42.059 0.070 0.000 0.896 102 L HN 0.559 nan 8.230 nan 0.000 0.433 103 Y N 0.179 120.481 120.300 0.003 0.000 2.133 103 Y HA -0.239 4.311 4.550 0.000 0.000 0.287 103 Y C 2.292 178.190 175.900 -0.005 0.000 1.134 103 Y CA 2.093 60.189 58.100 -0.005 0.000 1.133 103 Y CB -0.368 38.080 38.460 -0.019 0.000 0.987 103 Y HN 0.278 nan 8.280 nan 0.000 0.502 104 D N 0.280 120.645 120.400 -0.058 0.000 2.144 104 D HA -0.173 4.467 4.640 0.000 0.000 0.199 104 D C 2.262 178.475 176.300 -0.146 0.000 0.984 104 D CA 1.605 55.530 54.000 -0.125 0.000 0.834 104 D CB -0.308 40.508 40.800 0.026 0.000 0.955 104 D HN 0.423 nan 8.370 nan 0.000 0.465 105 L N 0.478 121.651 121.223 -0.084 0.000 2.072 105 L HA -0.113 4.227 4.340 0.000 0.000 0.205 105 L C 2.514 179.337 176.870 -0.078 0.000 1.079 105 L CA 1.034 55.839 54.840 -0.059 0.000 0.752 105 L CB -0.579 41.468 42.059 -0.020 0.000 0.906 105 L HN -0.025 nan 8.230 nan 0.000 0.436 106 T N -0.538 113.953 114.554 -0.105 0.000 2.788 106 T HA -0.234 4.116 4.350 0.000 0.000 0.268 106 T C 1.896 176.501 174.700 -0.158 0.000 1.044 106 T CA 1.432 63.476 62.100 -0.094 0.000 1.139 106 T CB -0.105 68.721 68.868 -0.070 0.000 0.867 106 T HN 0.248 nan 8.240 nan 0.000 0.454 107 K N 0.799 121.006 120.400 -0.323 0.000 2.063 107 K HA -0.108 4.212 4.320 0.000 0.000 0.208 107 K C 2.668 179.171 176.600 -0.161 0.000 1.048 107 K CA 1.563 57.661 56.287 -0.315 0.000 0.928 107 K CB -0.308 31.899 32.500 -0.488 0.000 0.713 107 K HN 0.200 nan 8.250 nan 0.000 0.442 108 S N 0.502 116.126 115.700 -0.127 0.000 2.355 108 S HA -0.133 4.337 4.470 0.000 0.000 0.222 108 S C 1.907 176.485 174.600 -0.036 0.000 1.031 108 S CA 1.131 59.291 58.200 -0.066 0.000 0.993 108 S CB -0.367 62.802 63.200 -0.050 0.000 0.859 108 S HN 0.380 nan 8.310 nan 0.000 0.453 109 L N 1.859 123.065 121.223 -0.028 0.000 1.990 109 L HA -0.051 4.289 4.340 0.000 0.000 0.213 109 L C 2.273 179.163 176.870 0.034 0.000 1.072 109 L CA 1.950 56.794 54.840 0.008 0.000 0.755 109 L CB -0.918 41.153 42.059 0.020 0.000 0.889 109 L HN 0.245 nan 8.230 nan 0.000 0.432 110 V N 0.015 119.947 119.914 0.030 0.000 2.515 110 V HA -0.208 3.912 4.120 0.000 0.000 0.250 110 V C 2.746 178.852 176.094 0.021 0.000 1.058 110 V CA 1.372 63.707 62.300 0.059 0.000 1.064 110 V CB -1.327 30.497 31.823 0.001 0.000 0.675 110 V HN 0.616 nan 8.190 nan 0.000 0.461 111 A N 0.366 123.176 122.820 -0.016 0.000 2.067 111 A HA -0.086 4.234 4.320 0.000 0.000 0.219 111 A C 1.628 179.215 177.584 0.005 0.000 1.158 111 A CA 1.348 53.375 52.037 -0.016 0.000 0.661 111 A CB -0.825 18.155 19.000 -0.033 0.000 0.801 111 A HN 0.635 nan 8.150 nan 0.000 0.452 112 T N -1.593 112.970 114.554 0.015 0.000 2.926 112 T HA 0.276 4.626 4.350 0.000 0.000 0.307 112 T C 1.190 175.907 174.700 0.030 0.000 1.059 112 T CA 0.266 62.377 62.100 0.019 0.000 1.122 112 T CB 1.160 70.040 68.868 0.019 0.000 0.972 112 T HN 0.576 nan 8.240 nan 0.000 0.545 113 S N 1.621 117.334 115.700 0.022 0.000 2.428 113 S HA -0.151 4.319 4.470 0.000 0.000 0.230 113 S C 1.860 176.475 174.600 0.026 0.000 1.014 113 S CA 0.476 58.691 58.200 0.025 0.000 0.957 113 S CB -0.588 62.622 63.200 0.016 0.000 0.784 113 S HN 0.800 nan 8.310 nan 0.000 0.499 114 Q N 0.652 120.465 119.800 0.022 0.000 2.050 114 Q HA -0.041 4.300 4.340 0.000 0.000 0.202 114 Q C 2.317 178.333 176.000 0.027 0.000 0.980 114 Q CA 1.705 57.519 55.803 0.019 0.000 0.840 114 Q CB -0.469 28.277 28.738 0.013 0.000 0.898 114 Q HN 0.508 nan 8.270 nan 0.000 0.424 115 V N 1.093 121.035 119.914 0.046 0.000 2.515 115 V HA -0.235 3.885 4.120 0.000 0.000 0.250 115 V C 2.135 178.286 176.094 0.095 0.000 1.058 115 V CA 1.791 64.135 62.300 0.074 0.000 1.064 115 V CB -0.469 31.427 31.823 0.122 0.000 0.675 115 V HN 0.395 nan 8.190 nan 0.000 0.461 116 E N 0.160 120.415 120.200 0.091 0.000 2.077 116 E HA -0.264 4.087 4.350 0.000 0.000 0.193 116 E C 1.793 178.424 176.600 0.052 0.000 0.989 116 E CA 1.649 58.102 56.400 0.089 0.000 0.800 116 E CB -0.023 29.718 29.700 0.068 0.000 0.746 116 E HN 0.603 nan 8.360 nan 0.000 0.452 117 D N 0.384 120.803 120.400 0.031 0.000 2.144 117 D HA -0.147 4.493 4.640 0.000 0.000 0.200 117 D C 1.887 178.186 176.300 -0.001 0.000 0.978 117 D CA 0.515 54.523 54.000 0.013 0.000 0.833 117 D CB -0.214 40.591 40.800 0.008 0.000 0.961 117 D HN 0.166 nan 8.370 nan 0.000 0.470 118 L N 0.307 121.526 121.223 -0.007 0.000 2.017 118 L HA -0.133 4.207 4.340 0.000 0.000 0.208 118 L C 2.074 178.909 176.870 -0.058 0.000 1.073 118 L CA 1.464 56.284 54.840 -0.034 0.000 0.745 118 L CB -0.479 41.555 42.059 -0.042 0.000 0.894 118 L HN -0.090 nan 8.230 nan 0.000 0.432 119 V N -1.225 118.656 119.914 -0.054 0.000 2.323 119 V HA -0.217 3.903 4.120 0.000 0.000 0.244 119 V C 2.412 178.485 176.094 -0.035 0.000 1.041 119 V CA 1.623 63.871 62.300 -0.087 0.000 1.025 119 V CB -0.315 31.473 31.823 -0.060 0.000 0.656 119 V HN 0.346 nan 8.190 nan 0.000 0.451 120 V N 0.410 120.328 119.914 0.007 0.000 2.346 120 V HA -0.094 4.026 4.120 0.000 0.000 0.244 120 V C 1.755 177.845 176.094 -0.006 0.000 1.037 120 V CA 1.854 64.162 62.300 0.013 0.000 1.029 120 V CB -0.539 31.303 31.823 0.031 0.000 0.663 120 V HN 0.575 nan 8.190 nan 0.000 0.454 121 N N -0.536 118.158 118.700 -0.010 0.000 2.197 121 N HA 0.264 5.004 4.740 0.000 0.000 0.201 121 N C 0.616 176.111 175.510 -0.026 0.000 1.148 121 N CA 0.092 53.133 53.050 -0.015 0.000 0.883 121 N CB 1.159 39.642 38.487 -0.007 0.000 1.012 121 N HN 0.331 nan 8.380 nan 0.000 0.507 122 L N 0.182 121.384 121.223 -0.035 0.000 3.865 122 L HA -0.171 4.169 4.340 0.000 0.000 0.408 122 L C -0.597 176.253 176.870 -0.033 0.000 1.209 122 L CA -0.005 54.810 54.840 -0.043 0.000 0.940 122 L CB -2.351 39.680 42.059 -0.046 0.000 1.971 122 L HN -0.151 nan 8.230 nan 0.000 0.899 123 V N 0.811 120.710 119.914 -0.025 0.000 2.470 123 V HA 0.248 4.369 4.120 0.000 0.000 0.276 123 V C -1.365 174.716 176.094 -0.021 0.000 1.040 123 V CA -0.966 61.323 62.300 -0.019 0.000 1.008 123 V CB 0.811 32.627 31.823 -0.011 0.000 0.990 123 V HN 0.002 nan 8.190 nan 0.000 0.477 124 P HA 0.197 nan 4.420 nan 0.000 0.269 124 P C -0.152 177.139 177.300 -0.015 0.000 1.215 124 P CA -0.267 62.821 63.100 -0.021 0.000 0.780 124 P CB 0.521 32.209 31.700 -0.020 0.000 0.898 125 L N 1.164 122.378 121.223 -0.015 0.000 2.472 125 L HA 0.533 4.873 4.340 0.000 0.000 0.260 125 L C 1.034 177.900 176.870 -0.007 0.000 1.209 125 L CA 0.329 55.164 54.840 -0.009 0.000 0.817 125 L CB -0.497 41.557 42.059 -0.008 0.000 1.106 125 L HN 0.682 nan 8.230 nan 0.000 0.479 126 G N 1.026 109.824 108.800 -0.003 0.000 3.355 126 G HA2 -0.058 3.902 3.960 0.000 0.000 0.686 126 G HA3 -0.058 3.902 3.960 0.000 0.000 0.686 126 G C -1.007 173.892 174.900 -0.002 0.000 1.097 126 G CA -0.935 44.163 45.100 -0.003 0.000 0.881 126 G HN 0.423 nan 8.290 nan 0.000 0.550 127 R N 0.000 120.499 120.500 -0.001 0.000 2.786 127 R HA 0.000 4.340 4.340 0.000 0.000 0.208 127 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 127 R CB 0.000 30.300 30.300 0.001 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535