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 3df2_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.135 176.300 -0.275 0.000 1.140 1 M CA 0.000 55.124 55.300 -0.293 0.000 0.988 1 M CB 0.000 32.306 32.600 -0.490 0.000 1.302 2 R N 1.938 122.355 120.500 -0.139 0.000 4.016 2 R HA -0.140 4.200 4.340 0.000 0.000 0.385 2 R C -0.972 175.335 176.300 0.011 0.000 1.158 2 R CA 1.289 57.358 56.100 -0.052 0.000 1.117 2 R CB -2.128 28.149 30.300 -0.038 0.000 1.635 2 R HN 0.714 nan 8.270 nan 0.000 0.560 3 H N 2.272 121.344 119.070 0.003 0.000 3.223 3 H HA -0.038 4.519 4.556 0.000 0.000 0.287 3 H C 1.205 176.534 175.328 0.002 0.000 0.910 3 H CA 1.615 57.664 56.048 0.002 0.000 1.406 3 H CB 0.298 30.061 29.762 0.001 0.000 1.377 3 H HN 0.189 nan 8.280 nan 0.000 0.556 4 R N 0.689 121.271 120.500 0.137 0.000 3.989 4 R HA -0.203 4.137 4.340 0.000 0.000 0.377 4 R C -0.294 176.035 176.300 0.048 0.000 1.158 4 R CA 0.829 56.968 56.100 0.065 0.000 1.035 4 R CB -1.272 29.054 30.300 0.044 0.000 1.557 4 R HN 0.556 nan 8.270 nan 0.000 0.551 5 K N 1.186 121.616 120.400 0.051 0.000 2.276 5 K HA 0.278 4.598 4.320 0.000 0.000 0.285 5 K C 0.589 177.204 176.600 0.026 0.000 1.062 5 K CA 0.001 56.307 56.287 0.032 0.000 0.918 5 K CB 1.733 34.248 32.500 0.026 0.000 1.055 5 K HN 0.016 nan 8.250 nan 0.000 0.477 6 S N 1.870 117.582 115.700 0.020 0.000 2.632 6 S HA 0.679 5.149 4.470 0.000 0.000 0.267 6 S C 0.435 175.046 174.600 0.019 0.000 1.193 6 S CA 0.511 58.721 58.200 0.016 0.000 1.003 6 S CB 0.496 63.702 63.200 0.009 0.000 1.073 6 S HN 0.916 nan 8.310 nan 0.000 0.553 7 G N 0.448 109.259 108.800 0.018 0.000 2.615 7 G HA2 -0.036 3.924 3.960 0.000 0.000 0.218 7 G HA3 -0.036 3.924 3.960 0.000 0.000 0.218 7 G C -0.586 174.336 174.900 0.038 0.000 1.339 7 G CA 0.076 45.194 45.100 0.030 0.000 0.884 7 G HN 0.917 nan 8.290 nan 0.000 0.559 8 R N -0.524 120.011 120.500 0.059 0.000 3.170 8 R HA 0.313 4.653 4.340 0.000 0.000 0.257 8 R C 0.820 177.170 176.300 0.084 0.000 1.139 8 R CA 0.496 56.637 56.100 0.068 0.000 1.158 8 R CB 0.346 30.693 30.300 0.078 0.000 1.269 8 R HN 1.042 nan 8.270 nan 0.000 0.459 9 Q N 5.278 125.111 119.800 0.054 0.000 2.425 9 Q HA 0.053 4.393 4.340 0.000 0.000 0.204 9 Q C 0.921 176.940 176.000 0.032 0.000 0.933 9 Q CA 0.235 56.060 55.803 0.038 0.000 0.939 9 Q CB 0.346 29.099 28.738 0.024 0.000 1.044 9 Q HN 0.627 nan 8.270 nan 0.000 0.513 10 L N 0.287 121.541 121.223 0.052 0.000 3.478 10 L HA -0.411 3.929 4.340 0.000 0.000 0.054 10 L C 0.000 176.888 176.870 0.029 0.000 4.404 10 L CA 2.583 57.452 54.840 0.048 0.000 0.544 10 L CB -1.704 40.377 42.059 0.036 0.000 3.531 10 L HN 0.815 nan 8.230 nan 0.000 0.754 11 N N -1.602 117.112 118.700 0.022 0.000 3.660 11 N HA 0.241 4.981 4.740 0.000 0.000 0.128 11 N C -0.684 174.853 175.510 0.045 0.000 1.022 11 N CA -0.082 52.984 53.050 0.028 0.000 2.474 11 N CB 0.443 38.946 38.487 0.027 0.000 1.518 11 N HN 0.338 nan 8.380 nan 0.000 0.750 12 R N 0.345 120.872 120.500 0.046 0.000 2.993 12 R HA 0.137 4.477 4.340 0.000 0.000 0.288 12 R C -1.576 174.751 176.300 0.043 0.000 0.982 12 R CA -0.783 55.355 56.100 0.063 0.000 0.832 12 R CB 0.120 30.555 30.300 0.225 0.000 1.340 12 R HN 0.349 nan 8.270 nan 0.000 0.516 13 N N -0.394 118.321 118.700 0.026 0.000 2.374 13 N HA 0.016 4.756 4.740 0.000 0.000 0.241 13 N C 0.356 175.885 175.510 0.032 0.000 1.262 13 N CA 0.495 53.556 53.050 0.017 0.000 0.880 13 N CB 0.681 39.165 38.487 -0.006 0.000 1.105 13 N HN 0.489 nan 8.380 nan 0.000 0.438 14 S N 0.106 115.815 115.700 0.015 0.000 2.469 14 S HA -0.153 4.317 4.470 0.000 0.000 0.238 14 S C 1.476 176.082 174.600 0.011 0.000 0.998 14 S CA 1.021 59.227 58.200 0.010 0.000 0.957 14 S CB -0.785 62.422 63.200 0.011 0.000 0.764 14 S HN 0.727 nan 8.310 nan 0.000 0.514 15 S N -1.180 114.532 115.700 0.020 0.000 2.562 15 S HA 0.042 4.513 4.470 0.000 0.000 0.221 15 S C 1.525 176.158 174.600 0.055 0.000 0.975 15 S CA 0.340 58.552 58.200 0.021 0.000 0.918 15 S CB -0.538 62.668 63.200 0.009 0.000 0.772 15 S HN 0.798 nan 8.310 nan 0.000 0.531 16 H N 1.442 120.462 119.070 -0.084 0.000 2.316 16 H HA 0.226 4.782 4.556 0.000 0.000 0.314 16 H C 2.227 177.440 175.328 -0.190 0.000 1.057 16 H CA 0.224 56.201 56.048 -0.119 0.000 1.402 16 H CB 0.124 29.812 29.762 -0.122 0.000 1.443 16 H HN 0.289 nan 8.280 nan 0.000 0.559 17 R N 0.598 120.934 120.500 -0.274 0.000 2.170 17 R HA -0.138 4.202 4.340 0.000 0.000 0.242 17 R C 2.130 178.259 176.300 -0.285 0.000 1.145 17 R CA 1.021 56.797 56.100 -0.540 0.000 0.984 17 R CB -0.141 29.948 30.300 -0.352 0.000 0.869 17 R HN 0.522 nan 8.270 nan 0.000 0.455 18 Q N -0.647 119.090 119.800 -0.105 0.000 2.515 18 Q HA -0.009 4.331 4.340 0.000 0.000 0.212 18 Q C 1.067 177.053 176.000 -0.022 0.000 0.970 18 Q CA 1.031 56.821 55.803 -0.020 0.000 0.941 18 Q CB 0.563 29.301 28.738 -0.001 0.000 0.998 18 Q HN 0.413 nan 8.270 nan 0.000 0.518 19 A N -0.738 122.033 122.820 -0.082 0.000 1.817 19 A HA 0.004 4.324 4.320 0.000 0.000 0.204 19 A C 1.605 179.115 177.584 -0.124 0.000 1.741 19 A CA 0.351 52.357 52.037 -0.052 0.000 1.196 19 A CB -0.350 18.646 19.000 -0.007 0.000 1.211 19 A HN 0.300 nan 8.150 nan 0.000 0.450 20 M N -0.200 119.189 119.600 -0.352 0.000 2.252 20 M HA -0.112 4.368 4.480 0.000 0.000 0.257 20 M C 1.074 177.208 176.300 -0.277 0.000 1.077 20 M CA 2.158 57.137 55.300 -0.536 0.000 1.066 20 M CB -0.718 31.229 32.600 -1.090 0.000 1.380 20 M HN 0.419 nan 8.290 nan 0.000 0.412 21 F N -2.011 117.880 119.950 -0.100 0.000 2.602 21 F HA 0.237 4.764 4.527 0.000 0.000 0.284 21 F C 2.320 178.101 175.800 -0.032 0.000 1.111 21 F CA -0.108 57.856 58.000 -0.060 0.000 1.405 21 F CB -0.300 38.668 39.000 -0.053 0.000 1.121 21 F HN 0.025 nan 8.300 nan 0.000 0.603 22 R N 1.205 121.788 120.500 0.139 0.000 2.170 22 R HA -0.171 4.169 4.340 0.000 0.000 0.242 22 R C 1.309 177.654 176.300 0.075 0.000 1.145 22 R CA 1.851 58.002 56.100 0.086 0.000 0.984 22 R CB -0.193 30.134 30.300 0.045 0.000 0.869 22 R HN 0.292 nan 8.270 nan 0.000 0.455 23 N N -0.093 118.649 118.700 0.070 0.000 2.436 23 N HA -0.099 4.641 4.740 0.000 0.000 0.178 23 N C 1.645 177.200 175.510 0.075 0.000 1.026 23 N CA 0.748 53.836 53.050 0.062 0.000 0.880 23 N CB -0.294 38.218 38.487 0.042 0.000 1.061 23 N HN 0.106 nan 8.380 nan 0.000 0.434 24 M N 2.018 121.680 119.600 0.103 0.000 2.151 24 M HA -0.190 4.290 4.480 0.000 0.000 0.256 24 M C 1.948 178.290 176.300 0.070 0.000 1.072 24 M CA 1.822 57.185 55.300 0.104 0.000 1.090 24 M CB -0.467 32.252 32.600 0.198 0.000 1.294 24 M HN 0.209 nan 8.290 nan 0.000 0.415 25 A N -0.975 121.887 122.820 0.069 0.000 1.929 25 A HA 0.111 4.431 4.320 0.000 0.000 0.216 25 A C 2.344 179.965 177.584 0.061 0.000 1.176 25 A CA 1.472 53.538 52.037 0.049 0.000 0.628 25 A CB -1.741 17.282 19.000 0.037 0.000 0.816 25 A HN 0.649 nan 8.150 nan 0.000 0.444 26 G N -0.626 108.215 108.800 0.068 0.000 2.485 26 G HA2 -0.176 3.784 3.960 0.000 0.000 0.221 26 G HA3 -0.176 3.784 3.960 0.000 0.000 0.221 26 G C 1.681 176.635 174.900 0.090 0.000 1.115 26 G CA 1.444 46.586 45.100 0.071 0.000 0.751 26 G HN 0.500 nan 8.290 nan 0.000 0.567 27 S N -0.370 115.390 115.700 0.100 0.000 2.439 27 S HA 0.190 4.660 4.470 0.000 0.000 0.224 27 S C 2.110 176.829 174.600 0.198 0.000 1.029 27 S CA -0.150 58.143 58.200 0.154 0.000 0.946 27 S CB -0.059 63.186 63.200 0.076 0.000 0.797 27 S HN 0.297 nan 8.310 nan 0.000 0.504 28 L N 2.184 123.478 121.223 0.118 0.000 1.971 28 L HA -0.145 4.195 4.340 0.000 0.000 0.215 28 L C 2.301 179.243 176.870 0.120 0.000 1.072 28 L CA 1.789 56.697 54.840 0.113 0.000 0.758 28 L CB -0.649 41.453 42.059 0.072 0.000 0.889 28 L HN 0.303 nan 8.230 nan 0.000 0.433 29 V N -2.933 117.031 119.914 0.084 0.000 2.982 29 V HA -0.231 3.889 4.120 0.000 0.000 0.265 29 V C 2.269 178.381 176.094 0.030 0.000 1.122 29 V CA 1.422 63.753 62.300 0.051 0.000 1.143 29 V CB -1.028 30.807 31.823 0.020 0.000 0.726 29 V HN 0.433 nan 8.190 nan 0.000 0.507 30 R N -0.734 119.807 120.500 0.068 0.000 2.173 30 R HA 0.129 4.470 4.340 0.000 0.000 0.208 30 R C 1.521 177.646 176.300 -0.292 0.000 1.035 30 R CA 1.181 57.245 56.100 -0.060 0.000 1.004 30 R CB 0.024 30.348 30.300 0.040 0.000 0.917 30 R HN 0.684 nan 8.270 nan 0.000 0.462 31 H N -1.878 117.212 119.070 0.033 0.000 3.535 31 H HA 0.203 4.759 4.556 0.000 0.000 0.260 31 H C -0.053 175.304 175.328 0.049 0.000 1.173 31 H CA -0.154 55.917 56.048 0.039 0.000 1.168 31 H CB 1.002 30.792 29.762 0.046 0.000 1.568 31 H HN -0.056 nan 8.280 nan 0.000 0.602 32 E N -0.971 119.326 120.200 0.160 0.000 3.991 32 E HA -0.203 4.147 4.350 0.000 0.000 0.331 32 E C -0.500 176.181 176.600 0.135 0.000 0.628 32 E CA 1.602 58.080 56.400 0.130 0.000 1.192 32 E CB -1.176 28.585 29.700 0.101 0.000 1.683 32 E HN 0.572 nan 8.360 nan 0.000 0.416 33 I N -2.187 118.480 120.570 0.161 0.000 2.769 33 I HA 0.688 4.858 4.170 0.000 0.000 0.298 33 I C -0.568 175.640 176.117 0.153 0.000 1.128 33 I CA -0.990 60.410 61.300 0.167 0.000 1.031 33 I CB 1.951 40.055 38.000 0.173 0.000 1.235 33 I HN -0.033 nan 8.210 nan 0.000 0.423 34 I N 3.050 123.708 120.570 0.148 0.000 2.827 34 I HA 0.438 4.608 4.170 0.000 0.000 0.298 34 I C -1.205 174.835 176.117 -0.127 0.000 1.235 34 I CA -0.867 60.440 61.300 0.012 0.000 1.021 34 I CB 2.648 40.638 38.000 -0.017 0.000 1.259 34 I HN 0.596 nan 8.210 nan 0.000 0.427 35 K N 2.650 122.856 120.400 -0.322 0.000 2.432 35 K HA 0.520 4.840 4.320 0.000 0.000 0.226 35 K C -0.396 176.033 176.600 -0.285 0.000 1.057 35 K CA -0.498 55.443 56.287 -0.577 0.000 1.034 35 K CB 1.341 33.314 32.500 -0.878 0.000 1.561 35 K HN 0.495 nan 8.250 nan 0.000 0.492 36 T N 0.060 114.505 114.554 -0.182 0.000 2.819 36 T HA 0.357 4.707 4.350 0.000 0.000 0.271 36 T C -0.307 174.348 174.700 -0.075 0.000 0.986 36 T CA -0.602 61.441 62.100 -0.096 0.000 0.989 36 T CB 0.738 69.580 68.868 -0.045 0.000 1.396 36 T HN 0.471 nan 8.240 nan 0.000 0.597 37 T N 2.738 117.274 114.554 -0.030 0.000 2.907 37 T HA 0.190 4.540 4.350 0.000 0.000 0.298 37 T C 1.455 176.145 174.700 -0.017 0.000 1.017 37 T CA -0.330 61.761 62.100 -0.013 0.000 1.118 37 T CB 0.915 69.793 68.868 0.016 0.000 0.948 37 T HN 0.529 nan 8.240 nan 0.000 0.531 38 L N 5.268 126.478 121.223 -0.021 0.000 1.978 38 L HA -0.069 4.271 4.340 0.000 0.000 0.218 38 L C -0.908 175.950 176.870 -0.020 0.000 1.075 38 L CA 2.299 57.123 54.840 -0.026 0.000 0.767 38 L CB -1.455 40.589 42.059 -0.026 0.000 0.890 38 L HN 0.486 nan 8.230 nan 0.000 0.434 39 P HA -0.185 nan 4.420 nan 0.000 0.215 39 P C 1.182 178.487 177.300 0.008 0.000 1.153 39 P CA 1.759 64.864 63.100 0.008 0.000 0.853 39 P CB -0.149 31.570 31.700 0.032 0.000 0.788 40 K N -0.935 119.489 120.400 0.041 0.000 2.360 40 K HA -0.013 4.307 4.320 0.000 0.000 0.201 40 K C 1.839 178.389 176.600 -0.084 0.000 1.046 40 K CA 1.187 57.523 56.287 0.083 0.000 0.945 40 K CB -0.304 32.284 32.500 0.146 0.000 0.750 40 K HN 0.125 nan 8.250 nan 0.000 0.464 41 A N 1.816 124.586 122.820 -0.083 0.000 1.887 41 A HA -0.058 4.262 4.320 0.000 0.000 0.210 41 A C 1.750 179.247 177.584 -0.146 0.000 1.221 41 A CA 0.550 52.521 52.037 -0.111 0.000 0.635 41 A CB -0.074 18.888 19.000 -0.064 0.000 0.881 41 A HN 0.108 nan 8.150 nan 0.000 0.456 42 K N 0.090 120.425 120.400 -0.110 0.000 2.218 42 K HA -0.169 4.151 4.320 0.000 0.000 0.205 42 K C 1.618 178.125 176.600 -0.156 0.000 1.046 42 K CA 1.345 57.568 56.287 -0.107 0.000 0.933 42 K CB -0.084 32.374 32.500 -0.069 0.000 0.728 42 K HN 0.410 nan 8.250 nan 0.000 0.454 43 E N 1.065 121.125 120.200 -0.233 0.000 2.030 43 E HA -0.093 4.257 4.350 0.000 0.000 0.189 43 E C 2.043 178.341 176.600 -0.503 0.000 0.974 43 E CA 0.428 56.607 56.400 -0.368 0.000 0.807 43 E CB -0.394 28.995 29.700 -0.519 0.000 0.771 43 E HN 0.120 nan 8.360 nan 0.000 0.451 44 L N 2.149 122.990 121.223 -0.638 0.000 2.151 44 L HA -0.251 4.089 4.340 0.000 0.000 0.215 44 L C 2.422 179.139 176.870 -0.256 0.000 1.084 44 L CA 1.845 56.397 54.840 -0.480 0.000 0.764 44 L CB -0.422 41.452 42.059 -0.308 0.000 0.891 44 L HN 0.044 nan 8.230 nan 0.000 0.435 45 R N 0.599 120.973 120.500 -0.210 0.000 2.122 45 R HA -0.207 4.133 4.340 0.000 0.000 0.236 45 R C 1.325 177.545 176.300 -0.133 0.000 1.129 45 R CA 2.203 58.214 56.100 -0.147 0.000 0.925 45 R CB -0.383 29.836 30.300 -0.135 0.000 0.850 45 R HN 0.575 nan 8.270 nan 0.000 0.431 46 R N 0.612 121.030 120.500 -0.138 0.000 4.779 46 R HA 0.093 4.433 4.340 0.000 0.000 0.217 46 R C 0.078 176.326 176.300 -0.087 0.000 1.934 46 R CA -0.042 55.998 56.100 -0.101 0.000 1.623 46 R CB 0.570 30.819 30.300 -0.085 0.000 1.364 46 R HN 0.175 nan 8.270 nan 0.000 0.799 47 V N -1.189 118.675 119.914 -0.084 0.000 3.151 47 V HA -0.048 4.072 4.120 0.000 0.000 0.235 47 V C 1.507 177.591 176.094 -0.016 0.000 1.501 47 V CA 0.148 62.417 62.300 -0.052 0.000 1.211 47 V CB 0.805 32.571 31.823 -0.094 0.000 1.049 47 V HN 0.235 nan 8.190 nan 0.000 0.455 48 V N 0.206 120.107 119.914 -0.021 0.000 2.391 48 V HA 0.009 4.129 4.120 0.000 0.000 0.237 48 V C 2.238 178.371 176.094 0.065 0.000 1.046 48 V CA 1.617 63.926 62.300 0.016 0.000 1.053 48 V CB -0.785 31.046 31.823 0.014 0.000 0.704 48 V HN 0.483 nan 8.190 nan 0.000 0.475 49 E N 1.128 121.370 120.200 0.071 0.000 2.108 49 E HA -0.257 4.093 4.350 0.000 0.000 0.203 49 E C -0.225 176.487 176.600 0.187 0.000 1.022 49 E CA 2.157 58.666 56.400 0.182 0.000 0.823 49 E CB -1.576 28.038 29.700 -0.143 0.000 0.744 49 E HN 0.513 nan 8.360 nan 0.000 0.456 50 P HA -0.155 nan 4.420 nan 0.000 0.216 50 P C 1.334 178.687 177.300 0.088 0.000 1.150 50 P CA 1.016 64.153 63.100 0.063 0.000 0.837 50 P CB 0.069 31.782 31.700 0.022 0.000 0.786 51 L N -1.444 119.821 121.223 0.070 0.000 2.072 51 L HA -0.063 4.277 4.340 0.000 0.000 0.205 51 L C 2.314 179.202 176.870 0.029 0.000 1.079 51 L CA 1.431 56.298 54.840 0.045 0.000 0.752 51 L CB -0.883 41.184 42.059 0.015 0.000 0.906 51 L HN -0.112 nan 8.230 nan 0.000 0.436 52 I N -1.061 119.538 120.570 0.048 0.000 2.361 52 I HA -0.300 3.871 4.170 0.000 0.000 0.251 52 I C 2.084 178.189 176.117 -0.020 0.000 1.133 52 I CA 1.382 62.655 61.300 -0.045 0.000 1.413 52 I CB -0.560 37.354 38.000 -0.144 0.000 1.073 52 I HN 0.278 nan 8.210 nan 0.000 0.424 53 T N 1.156 115.826 114.554 0.194 0.000 2.881 53 T HA -0.141 4.209 4.350 0.000 0.000 0.270 53 T C 1.737 176.520 174.700 0.138 0.000 1.068 53 T CA 1.008 63.244 62.100 0.227 0.000 1.131 53 T CB -0.172 68.844 68.868 0.247 0.000 0.871 53 T HN 0.218 nan 8.240 nan 0.000 0.479 54 L N 1.046 122.343 121.223 0.122 0.000 2.375 54 L HA 0.464 4.804 4.340 0.000 0.000 0.215 54 L C 2.341 179.359 176.870 0.246 0.000 1.108 54 L CA 0.816 55.750 54.840 0.157 0.000 0.830 54 L CB -0.771 41.376 42.059 0.147 0.000 0.959 54 L HN 0.141 nan 8.230 nan 0.000 0.457 55 A N -0.411 122.475 122.820 0.110 0.000 2.067 55 A HA -0.097 4.223 4.320 0.000 0.000 0.219 55 A C 2.104 179.851 177.584 0.271 0.000 1.158 55 A CA 0.967 53.039 52.037 0.059 0.000 0.661 55 A CB -0.413 18.465 19.000 -0.204 0.000 0.801 55 A HN 0.362 nan 8.150 nan 0.000 0.452 56 K N 0.417 120.913 120.400 0.161 0.000 1.977 56 K HA -0.097 4.223 4.320 0.000 0.000 0.218 56 K C 0.492 177.179 176.600 0.145 0.000 1.051 56 K CA 1.358 57.720 56.287 0.124 0.000 0.953 56 K CB -1.450 31.108 32.500 0.096 0.000 0.727 56 K HN 0.380 nan 8.250 nan 0.000 0.445 57 T N 2.751 117.386 114.554 0.134 0.000 2.779 57 T HA 0.012 4.362 4.350 0.000 0.000 0.296 57 T C 0.717 175.404 174.700 -0.023 0.000 0.938 57 T CA -0.280 61.855 62.100 0.058 0.000 1.119 57 T CB 1.131 70.022 68.868 0.039 0.000 0.891 57 T HN 0.132 nan 8.240 nan 0.000 0.526 58 D N 2.740 123.066 120.400 -0.124 0.000 1.971 58 D HA -0.028 4.612 4.640 0.000 0.000 0.253 58 D C 0.946 176.959 176.300 -0.478 0.000 1.019 58 D CA 1.777 55.543 54.000 -0.389 0.000 0.947 58 D CB -0.123 40.545 40.800 -0.220 0.000 1.256 58 D HN 0.716 nan 8.370 nan 0.000 0.493 59 S N -2.964 112.567 115.700 -0.282 0.000 3.799 59 S HA -0.182 4.288 4.470 0.000 0.000 0.726 59 S C 0.702 175.163 174.600 -0.231 0.000 1.480 59 S CA 0.450 58.528 58.200 -0.204 0.000 1.488 59 S CB -1.033 62.081 63.200 -0.144 0.000 0.408 59 S HN 0.217 nan 8.310 nan 0.000 0.868 60 V N 2.340 122.176 119.914 -0.130 0.000 3.307 60 V HA 0.309 4.429 4.120 0.000 0.000 0.253 60 V C 2.421 178.485 176.094 -0.049 0.000 1.149 60 V CA 1.481 63.727 62.300 -0.091 0.000 1.112 60 V CB -0.848 30.944 31.823 -0.052 0.000 0.777 60 V HN 1.098 nan 8.190 nan 0.000 0.464 61 A N 0.953 123.748 122.820 -0.042 0.000 1.850 61 A HA -0.103 4.217 4.320 0.000 0.000 0.212 61 A C 1.921 179.516 177.584 0.019 0.000 1.208 61 A CA 1.521 53.558 52.037 -0.000 0.000 0.609 61 A CB -0.708 18.293 19.000 0.001 0.000 0.860 61 A HN 0.571 nan 8.150 nan 0.000 0.448 62 N N -0.938 117.755 118.700 -0.012 0.000 2.585 62 N HA -0.146 4.594 4.740 0.000 0.000 0.188 62 N C 1.792 177.368 175.510 0.110 0.000 1.102 62 N CA 0.725 53.806 53.050 0.052 0.000 0.920 62 N CB 0.005 38.502 38.487 0.017 0.000 0.963 62 N HN 0.342 nan 8.380 nan 0.000 0.447 63 R N 1.599 122.076 120.500 -0.038 0.000 2.046 63 R HA 0.134 4.474 4.340 0.000 0.000 0.223 63 R C 2.091 178.518 176.300 0.211 0.000 1.179 63 R CA 1.122 57.239 56.100 0.029 0.000 0.952 63 R CB -0.129 30.102 30.300 -0.114 0.000 0.843 63 R HN 0.013 nan 8.270 nan 0.000 0.439 64 R N 0.293 120.883 120.500 0.149 0.000 2.091 64 R HA -0.143 4.197 4.340 0.000 0.000 0.238 64 R C 2.138 178.569 176.300 0.219 0.000 1.136 64 R CA 1.535 57.767 56.100 0.220 0.000 0.959 64 R CB -0.793 29.597 30.300 0.150 0.000 0.856 64 R HN 0.174 nan 8.270 nan 0.000 0.437 65 L N 0.961 122.277 121.223 0.155 0.000 2.127 65 L HA -0.100 4.240 4.340 0.000 0.000 0.211 65 L C 2.137 179.104 176.870 0.162 0.000 1.089 65 L CA 1.833 56.749 54.840 0.127 0.000 0.757 65 L CB -0.644 41.478 42.059 0.104 0.000 0.899 65 L HN 0.137 nan 8.230 nan 0.000 0.434 66 A N -1.365 121.602 122.820 0.246 0.000 1.968 66 A HA -0.182 4.138 4.320 0.000 0.000 0.217 66 A C 2.131 179.873 177.584 0.263 0.000 1.169 66 A CA 1.325 53.514 52.037 0.254 0.000 0.638 66 A CB -0.946 18.289 19.000 0.391 0.000 0.812 66 A HN 0.501 nan 8.150 nan 0.000 0.446 67 F N 0.974 120.988 119.950 0.107 0.000 2.456 67 F HA 0.188 4.715 4.527 0.000 0.000 0.298 67 F C 2.255 178.089 175.800 0.055 0.000 1.104 67 F CA 0.095 58.139 58.000 0.074 0.000 1.435 67 F CB -0.677 38.367 39.000 0.072 0.000 1.078 67 F HN 0.264 nan 8.300 nan 0.000 0.546 68 A N 2.105 124.927 122.820 0.004 0.000 1.837 68 A HA -0.149 4.171 4.320 0.000 0.000 0.216 68 A C 1.396 178.918 177.584 -0.103 0.000 1.210 68 A CA 1.371 53.342 52.037 -0.110 0.000 0.632 68 A CB -0.880 18.111 19.000 -0.015 0.000 0.843 68 A HN 0.348 nan 8.150 nan 0.000 0.448 69 R N 0.236 120.730 120.500 -0.010 0.000 2.679 69 R HA 0.341 4.681 4.340 0.000 0.000 0.269 69 R C 0.009 176.326 176.300 0.029 0.000 1.076 69 R CA 0.572 56.676 56.100 0.006 0.000 1.160 69 R CB -1.174 29.145 30.300 0.032 0.000 1.054 69 R HN 1.117 nan 8.270 nan 0.000 0.507 70 T N -1.305 113.269 114.554 0.033 0.000 2.183 70 T HA -0.144 4.207 4.350 0.000 0.000 0.552 70 T C 0.425 175.185 174.700 0.099 0.000 0.866 70 T CA 0.638 62.778 62.100 0.066 0.000 2.936 70 T CB -0.601 68.314 68.868 0.079 0.000 1.770 70 T HN 0.858 nan 8.240 nan 0.000 0.456 71 R N 1.149 121.686 120.500 0.062 0.000 2.357 71 R HA 0.110 4.450 4.340 0.000 0.000 0.202 71 R C 0.714 177.208 176.300 0.324 0.000 1.047 71 R CA 0.623 56.777 56.100 0.090 0.000 1.034 71 R CB -0.132 30.180 30.300 0.019 0.000 0.875 71 R HN 0.786 nan 8.270 nan 0.000 0.473 72 D N -0.261 120.276 120.400 0.228 0.000 2.383 72 D HA -0.046 4.594 4.640 0.000 0.000 0.245 72 D C 0.204 176.610 176.300 0.177 0.000 1.263 72 D CA 0.077 54.184 54.000 0.179 0.000 0.936 72 D CB 0.170 41.033 40.800 0.105 0.000 1.053 72 D HN -0.029 nan 8.370 nan 0.000 0.507 73 N N 2.843 121.611 118.700 0.113 0.000 2.575 73 N HA -0.104 4.636 4.740 0.000 0.000 0.192 73 N C 1.119 176.579 175.510 -0.083 0.000 1.200 73 N CA 0.416 53.373 53.050 -0.154 0.000 0.897 73 N CB 0.232 38.447 38.487 -0.453 0.000 0.990 73 N HN 0.602 nan 8.380 nan 0.000 0.449 74 E N -0.141 120.051 120.200 -0.012 0.000 2.110 74 E HA -0.023 4.327 4.350 0.000 0.000 0.193 74 E C 1.865 178.459 176.600 -0.010 0.000 0.950 74 E CA 0.447 56.839 56.400 -0.014 0.000 0.840 74 E CB -0.093 29.606 29.700 -0.003 0.000 0.809 74 E HN 0.504 nan 8.360 nan 0.000 0.465 75 I N 0.597 121.170 120.570 0.005 0.000 2.530 75 I HA -0.144 4.026 4.170 0.000 0.000 0.257 75 I C 2.252 178.343 176.117 -0.043 0.000 1.179 75 I CA 1.063 62.357 61.300 -0.011 0.000 1.440 75 I CB -0.702 37.304 38.000 0.010 0.000 1.087 75 I HN 0.071 nan 8.210 nan 0.000 0.440 76 V N -0.166 119.735 119.914 -0.021 0.000 2.913 76 V HA -0.022 4.098 4.120 0.000 0.000 0.260 76 V C 2.637 178.723 176.094 -0.014 0.000 1.098 76 V CA 1.421 63.700 62.300 -0.036 0.000 1.121 76 V CB -1.112 30.752 31.823 0.068 0.000 0.714 76 V HN 0.441 nan 8.190 nan 0.000 0.487 77 A N 0.314 123.130 122.820 -0.007 0.000 1.975 77 A HA 0.033 4.353 4.320 0.000 0.000 0.215 77 A C 2.195 179.767 177.584 -0.021 0.000 1.170 77 A CA 1.396 53.440 52.037 0.012 0.000 0.656 77 A CB -0.459 18.539 19.000 -0.003 0.000 0.821 77 A HN 0.491 nan 8.150 nan 0.000 0.449 78 K N -0.338 120.031 120.400 -0.052 0.000 2.097 78 K HA 0.032 4.352 4.320 0.000 0.000 0.206 78 K C 0.334 176.870 176.600 -0.107 0.000 1.049 78 K CA 0.679 56.926 56.287 -0.067 0.000 0.933 78 K CB -0.528 31.937 32.500 -0.058 0.000 0.717 78 K HN 0.469 nan 8.250 nan 0.000 0.442 79 L N -0.083 121.025 121.223 -0.192 0.000 2.421 79 L HA 0.163 4.503 4.340 0.000 0.000 0.263 79 L C 0.477 177.170 176.870 -0.296 0.000 1.122 79 L CA -0.290 54.319 54.840 -0.384 0.000 0.804 79 L CB 0.255 41.886 42.059 -0.714 0.000 1.150 79 L HN 0.168 nan 8.230 nan 0.000 0.457 80 F N -1.206 118.733 119.950 -0.020 0.000 2.586 80 F HA -0.415 4.112 4.527 0.000 0.000 0.638 80 F C 1.379 177.158 175.800 -0.034 0.000 0.493 80 F CA 1.836 59.823 58.000 -0.022 0.000 0.761 80 F CB -1.472 37.520 39.000 -0.013 0.000 1.635 80 F HN 0.633 nan 8.300 nan 0.000 0.259 81 N N -0.479 118.300 118.700 0.131 0.000 2.433 81 N HA 0.159 4.899 4.740 0.000 0.000 0.213 81 N C 1.421 176.925 175.510 -0.011 0.000 1.032 81 N CA 0.874 53.955 53.050 0.051 0.000 1.047 81 N CB -0.469 38.043 38.487 0.042 0.000 1.293 81 N HN 0.457 nan 8.380 nan 0.000 0.524 82 E N 0.471 120.649 120.200 -0.037 0.000 2.029 82 E HA -0.043 4.307 4.350 0.000 0.000 0.217 82 E C 1.363 177.893 176.600 -0.116 0.000 0.903 82 E CA 0.794 57.151 56.400 -0.071 0.000 1.062 82 E CB -0.185 29.474 29.700 -0.068 0.000 0.908 82 E HN 0.249 nan 8.360 nan 0.000 0.569 83 L N -0.113 121.029 121.223 -0.136 0.000 2.549 83 L HA 0.167 4.507 4.340 0.000 0.000 0.230 83 L C 1.719 178.472 176.870 -0.196 0.000 1.162 83 L CA 1.571 56.283 54.840 -0.214 0.000 0.834 83 L CB -1.495 40.494 42.059 -0.118 0.000 0.947 83 L HN 0.303 nan 8.230 nan 0.000 0.452 84 G N 1.214 109.937 108.800 -0.127 0.000 2.604 84 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 84 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 84 G C -0.477 174.380 174.900 -0.073 0.000 1.265 84 G CA 1.039 46.090 45.100 -0.080 0.000 0.804 84 G HN 0.436 nan 8.290 nan 0.000 0.579 85 P HA 0.022 nan 4.420 nan 0.000 0.226 85 P C 1.953 179.172 177.300 -0.135 0.000 1.153 85 P CA 0.354 63.418 63.100 -0.060 0.000 0.777 85 P CB 0.041 31.718 31.700 -0.039 0.000 0.794 86 R N -0.498 119.850 120.500 -0.253 0.000 2.122 86 R HA -0.138 4.202 4.340 0.000 0.000 0.236 86 R C 1.053 177.078 176.300 -0.458 0.000 1.129 86 R CA 1.641 57.465 56.100 -0.460 0.000 0.925 86 R CB -1.120 28.702 30.300 -0.796 0.000 0.850 86 R HN 0.254 nan 8.270 nan 0.000 0.431 87 F N 0.255 120.114 119.950 -0.151 0.000 2.777 87 F HA 0.259 4.786 4.527 0.000 0.000 0.291 87 F C 1.097 176.820 175.800 -0.128 0.000 1.187 87 F CA -0.298 57.601 58.000 -0.168 0.000 1.406 87 F CB -0.197 38.529 39.000 -0.456 0.000 0.982 87 F HN 0.008 nan 8.300 nan 0.000 0.509 88 A N 0.228 123.058 122.820 0.016 0.000 2.305 88 A HA 0.313 4.633 4.320 0.000 0.000 0.236 88 A C 1.334 178.954 177.584 0.061 0.000 1.392 88 A CA 0.941 52.997 52.037 0.031 0.000 1.205 88 A CB -0.971 18.032 19.000 0.005 0.000 0.881 88 A HN 0.404 nan 8.150 nan 0.000 0.558 89 S N -2.624 113.140 115.700 0.106 0.000 2.342 89 S HA 0.154 4.624 4.470 0.000 0.000 0.229 89 S C 0.209 174.899 174.600 0.149 0.000 0.900 89 S CA -0.457 57.806 58.200 0.104 0.000 1.610 89 S CB -0.353 62.890 63.200 0.072 0.000 1.250 89 S HN 0.388 nan 8.310 nan 0.000 0.610 90 R N 2.318 122.962 120.500 0.239 0.000 2.491 90 R HA 0.722 5.062 4.340 0.000 0.000 0.283 90 R C 1.416 177.867 176.300 0.251 0.000 1.072 90 R CA 0.751 57.026 56.100 0.292 0.000 1.048 90 R CB 0.480 31.076 30.300 0.492 0.000 0.983 90 R HN 0.362 nan 8.270 nan 0.000 0.450 91 A N 2.589 125.480 122.820 0.117 0.000 2.125 91 A HA 0.068 4.388 4.320 0.000 0.000 0.219 91 A C 1.404 178.961 177.584 -0.045 0.000 1.156 91 A CA 1.733 53.795 52.037 0.041 0.000 0.671 91 A CB -0.270 18.730 19.000 0.000 0.000 0.794 91 A HN 0.927 nan 8.150 nan 0.000 0.459 92 G N -2.708 105.976 108.800 -0.193 0.000 3.768 92 G HA2 0.088 4.048 3.960 0.000 0.000 0.214 92 G HA3 0.088 4.048 3.960 0.000 0.000 0.214 92 G C 0.814 174.998 174.900 -1.194 0.000 1.058 92 G CA 0.074 44.728 45.100 -0.744 0.000 0.890 92 G HN 1.197 nan 8.290 nan 0.000 0.393 93 G N 1.106 109.570 108.800 -0.560 0.000 2.789 93 G HA2 0.362 4.322 3.960 0.000 0.000 0.281 93 G HA3 0.362 4.322 3.960 0.000 0.000 0.281 93 G C 0.544 175.203 174.900 -0.402 0.000 0.708 93 G CA 0.149 44.993 45.100 -0.427 0.000 2.067 93 G HN 0.383 nan 8.290 nan 0.000 0.554 94 Y N 0.801 120.842 120.300 -0.431 0.000 2.490 94 Y HA 0.241 4.791 4.550 0.000 0.000 0.281 94 Y C 1.610 177.199 175.900 -0.519 0.000 1.174 94 Y CA -0.607 56.969 58.100 -0.872 0.000 1.295 94 Y CB -0.187 37.580 38.460 -1.155 0.000 1.062 94 Y HN 0.344 nan 8.280 nan 0.000 0.522 95 T N 0.088 114.530 114.554 -0.187 0.000 2.916 95 T HA 0.708 5.058 4.350 0.000 0.000 0.292 95 T C -1.255 173.407 174.700 -0.064 0.000 1.064 95 T CA -0.786 61.260 62.100 -0.090 0.000 1.011 95 T CB 1.637 70.458 68.868 -0.077 0.000 1.152 95 T HN 0.093 nan 8.240 nan 0.000 0.510 96 R N 1.881 122.368 120.500 -0.023 0.000 2.744 96 R HA 0.579 4.919 4.340 0.000 0.000 0.279 96 R C 0.465 176.766 176.300 0.000 0.000 0.977 96 R CA -0.557 55.535 56.100 -0.013 0.000 0.906 96 R CB 0.837 31.140 30.300 0.005 0.000 1.197 96 R HN 0.575 nan 8.270 nan 0.000 0.463 97 I N 1.336 121.904 120.570 -0.004 0.000 2.729 97 I HA 0.314 4.484 4.170 0.000 0.000 0.256 97 I C -0.166 175.978 176.117 0.045 0.000 1.115 97 I CA -0.016 61.289 61.300 0.009 0.000 1.446 97 I CB -0.419 37.572 38.000 -0.016 0.000 1.176 97 I HN 0.368 nan 8.210 nan 0.000 0.446 98 L N 2.811 124.051 121.223 0.028 0.000 3.339 98 L HA -0.216 4.124 4.340 0.000 0.000 0.610 98 L C 0.259 177.173 176.870 0.074 0.000 1.015 98 L CA 0.758 55.623 54.840 0.041 0.000 1.223 98 L CB -1.631 40.452 42.059 0.041 0.000 1.327 98 L HN 0.517 nan 8.230 nan 0.000 0.716 99 K N 1.862 122.273 120.400 0.019 0.000 2.117 99 K HA 0.689 5.009 4.320 0.000 0.000 0.240 99 K C 1.050 177.642 176.600 -0.014 0.000 1.031 99 K CA -0.119 56.162 56.287 -0.011 0.000 0.909 99 K CB 1.079 33.547 32.500 -0.053 0.000 1.097 99 K HN 0.783 nan 8.250 nan 0.000 0.492 100 C N -3.498 115.754 119.300 -0.080 0.000 5.468 100 C HA 0.269 4.729 4.460 0.000 0.000 0.418 100 C C 1.057 175.878 174.990 -0.281 0.000 1.014 100 C CA 0.003 58.955 59.018 -0.110 0.000 2.406 100 C CB -1.127 26.625 27.740 0.020 0.000 2.716 100 C HN 1.128 nan 8.230 nan 0.000 0.410 101 G N 1.338 109.990 108.800 -0.246 0.000 2.915 101 G HA2 0.188 4.149 3.960 0.000 0.000 0.291 101 G HA3 0.188 4.149 3.960 0.000 0.000 0.291 101 G C -0.382 174.388 174.900 -0.218 0.000 1.445 101 G CA 0.625 45.539 45.100 -0.311 0.000 0.938 101 G HN 1.885 nan 8.290 nan 0.000 0.556 102 F N -2.331 117.617 119.950 -0.002 0.000 2.173 102 F HA -0.088 4.439 4.527 0.000 0.000 0.477 102 F C 0.899 176.695 175.800 -0.007 0.000 1.237 102 F CA 0.563 58.562 58.000 -0.002 0.000 1.543 102 F CB -1.393 37.610 39.000 0.004 0.000 2.432 102 F HN 1.007 nan 8.300 nan 0.000 0.736 103 R N 1.373 121.976 120.500 0.171 0.000 2.562 103 R HA 0.839 5.179 4.340 0.000 0.000 0.217 103 R C 1.167 177.505 176.300 0.063 0.000 1.234 103 R CA 0.347 56.496 56.100 0.082 0.000 1.027 103 R CB 0.613 30.940 30.300 0.046 0.000 1.525 103 R HN 0.546 nan 8.270 nan 0.000 0.527 104 A N -0.774 122.066 122.820 0.033 0.000 2.010 104 A HA 0.200 4.520 4.320 0.000 0.000 0.210 104 A C 1.810 179.399 177.584 0.008 0.000 1.479 104 A CA 0.519 52.568 52.037 0.019 0.000 0.748 104 A CB -0.963 18.047 19.000 0.015 0.000 1.125 104 A HN 0.759 nan 8.150 nan 0.000 0.522 105 G N 0.431 109.235 108.800 0.008 0.000 2.615 105 G HA2 0.198 4.158 3.960 0.000 0.000 0.213 105 G HA3 0.198 4.158 3.960 0.000 0.000 0.213 105 G C 0.059 174.961 174.900 0.003 0.000 1.135 105 G CA 1.222 46.324 45.100 0.003 0.000 0.772 105 G HN 0.754 nan 8.290 nan 0.000 0.542 106 D N -3.024 117.380 120.400 0.007 0.000 2.728 106 D HA -0.041 4.599 4.640 0.000 0.000 0.249 106 D C -0.325 175.983 176.300 0.013 0.000 1.225 106 D CA -0.930 53.073 54.000 0.006 0.000 0.748 106 D CB -0.411 40.396 40.800 0.012 0.000 1.326 106 D HN -0.090 nan 8.370 nan 0.000 0.426 107 N N -0.609 118.090 118.700 -0.000 0.000 2.551 107 N HA 0.113 4.853 4.740 0.000 0.000 0.199 107 N C 0.006 175.574 175.510 0.098 0.000 1.277 107 N CA -0.135 52.913 53.050 -0.004 0.000 0.870 107 N CB -0.058 38.392 38.487 -0.062 0.000 1.028 107 N HN 0.526 nan 8.380 nan 0.000 0.452 108 A N 2.266 125.138 122.820 0.086 0.000 2.545 108 A HA 0.115 4.435 4.320 0.000 0.000 0.253 108 A C -2.171 175.495 177.584 0.137 0.000 1.074 108 A CA -0.862 51.230 52.037 0.093 0.000 0.760 108 A CB 0.091 19.122 19.000 0.053 0.000 1.005 108 A HN 0.249 nan 8.150 nan 0.000 0.506 109 P HA 0.163 nan 4.420 nan 0.000 0.280 109 P C -0.244 177.054 177.300 -0.003 0.000 1.300 109 P CA -0.108 63.034 63.100 0.070 0.000 0.785 109 P CB 0.860 32.587 31.700 0.044 0.000 0.874 110 M N 2.848 122.429 119.600 -0.032 0.000 1.960 110 M HA 0.642 5.122 4.480 0.000 0.000 0.229 110 M C 0.884 177.133 176.300 -0.085 0.000 1.234 110 M CA -0.526 54.734 55.300 -0.066 0.000 0.952 110 M CB 0.201 32.745 32.600 -0.092 0.000 1.294 110 M HN 0.418 nan 8.290 nan 0.000 0.514 111 A N -0.910 121.845 122.820 -0.109 0.000 4.834 111 A HA 0.724 5.044 4.320 0.000 0.000 0.203 111 A C -1.834 175.713 177.584 -0.062 0.000 0.816 111 A CA -0.249 51.756 52.037 -0.054 0.000 0.730 111 A CB 1.074 20.054 19.000 -0.034 0.000 1.852 111 A HN 0.668 nan 8.150 nan 0.000 0.922 112 Y N -0.675 119.605 120.300 -0.032 0.000 2.719 112 Y HA 0.306 4.857 4.550 0.000 0.000 0.272 112 Y C -0.494 175.394 175.900 -0.020 0.000 1.057 112 Y CA -0.924 57.163 58.100 -0.023 0.000 1.319 112 Y CB 0.262 38.709 38.460 -0.021 0.000 1.135 112 Y HN 0.621 nan 8.280 nan 0.000 0.533 113 I N 2.693 123.335 120.570 0.120 0.000 2.948 113 I HA 0.140 4.310 4.170 0.000 0.000 0.290 113 I C 0.159 176.342 176.117 0.111 0.000 1.226 113 I CA 0.881 62.225 61.300 0.074 0.000 1.413 113 I CB 0.441 38.455 38.000 0.024 0.000 1.352 113 I HN 0.577 nan 8.210 nan 0.000 0.597 114 E N 6.608 126.852 120.200 0.075 0.000 2.381 114 E HA 0.197 4.547 4.350 0.000 0.000 0.286 114 E C -1.761 174.887 176.600 0.079 0.000 0.960 114 E CA -0.700 55.750 56.400 0.084 0.000 0.793 114 E CB 0.919 30.660 29.700 0.069 0.000 1.225 114 E HN 0.551 nan 8.360 nan 0.000 0.420 115 L N 4.360 125.657 121.223 0.122 0.000 2.462 115 L HA 0.135 4.475 4.340 0.000 0.000 0.283 115 L C 0.980 177.993 176.870 0.238 0.000 1.166 115 L CA -0.408 54.551 54.840 0.198 0.000 0.964 115 L CB 0.505 42.748 42.059 0.307 0.000 1.294 115 L HN 0.424 nan 8.230 nan 0.000 0.449 116 V N 6.373 126.375 119.914 0.147 0.000 2.841 116 V HA -0.164 3.956 4.120 0.000 0.000 0.252 116 V C 0.567 176.816 176.094 0.257 0.000 0.951 116 V CA 1.902 64.290 62.300 0.147 0.000 1.170 116 V CB -0.875 30.995 31.823 0.078 0.000 0.936 116 V HN 1.140 nan 8.190 nan 0.000 0.473 117 D N 2.642 123.146 120.400 0.173 0.000 4.420 117 D HA -0.137 4.503 4.640 0.000 0.000 0.119 117 D C 1.178 177.516 176.300 0.064 0.000 0.401 117 D CA 0.279 54.352 54.000 0.122 0.000 0.584 117 D CB -1.124 39.759 40.800 0.139 0.000 1.641 117 D HN 0.451 nan 8.370 nan 0.000 0.036 118 R N 1.448 121.995 120.500 0.077 0.000 2.159 118 R HA 0.004 4.344 4.340 0.000 0.000 0.237 118 R C -0.116 176.196 176.300 0.021 0.000 1.131 118 R CA 1.127 57.255 56.100 0.047 0.000 0.982 118 R CB -0.551 29.785 30.300 0.060 0.000 0.868 118 R HN 0.152 nan 8.270 nan 0.000 0.453 119 S N 2.719 118.430 115.700 0.017 0.000 2.752 119 S HA -0.014 4.456 4.470 0.000 0.000 0.329 119 S C -0.025 174.574 174.600 -0.001 0.000 1.204 119 S CA 0.571 58.773 58.200 0.003 0.000 1.252 119 S CB -0.111 63.091 63.200 0.002 0.000 1.053 119 S HN 0.436 nan 8.310 nan 0.000 0.533 120 E N 0.000 120.198 120.200 -0.004 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 120 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440