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 1l2w_1_C DATA FIRST_RESID 2 DATA SEQUENCE YSFEQAITQL FQQLSLSIPD TIEPVIGVKV GEFACHITEH PVGQILMFTL DATA SEQUENCE PSLDNNDEKE TLLSHNIFSQ DILKPILSWD EVGGHPVLWN RQPLNSLDNN DATA SEQUENCE SLYTQLEMLV QGAERLQ 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.925 175.900 0.042 0.000 1.272 2 Y CA 0.000 58.116 58.100 0.026 0.000 1.940 2 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 3 S N 1.383 117.206 115.700 0.206 0.000 2.664 3 S HA 0.482 4.952 4.470 -0.000 0.000 0.304 3 S C 0.407 175.137 174.600 0.216 0.000 1.099 3 S CA -0.660 57.644 58.200 0.174 0.000 1.003 3 S CB 1.264 64.530 63.200 0.111 0.000 1.092 3 S HN 0.653 nan 8.310 nan 0.000 0.525 4 F N 1.813 121.803 119.950 0.067 0.000 2.091 4 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 4 F C 2.058 177.876 175.800 0.030 0.000 1.103 4 F CA 2.273 60.301 58.000 0.046 0.000 1.228 4 F CB -0.696 38.321 39.000 0.029 0.000 0.984 4 F HN 0.733 nan 8.300 nan 0.000 0.477 5 E N 0.218 120.434 120.200 0.027 0.000 2.085 5 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 5 E C 2.191 178.720 176.600 -0.118 0.000 0.994 5 E CA 1.925 58.265 56.400 -0.101 0.000 0.801 5 E CB -0.442 29.262 29.700 0.005 0.000 0.743 5 E HN 0.610 nan 8.360 nan 0.000 0.453 6 Q N -0.300 119.497 119.800 -0.005 0.000 2.123 6 Q HA 0.006 4.346 4.340 -0.000 0.000 0.199 6 Q C 2.213 178.283 176.000 0.117 0.000 0.966 6 Q CA 1.138 56.975 55.803 0.057 0.000 0.845 6 Q CB -0.130 28.660 28.738 0.088 0.000 0.907 6 Q HN 0.293 nan 8.270 nan 0.000 0.439 7 A N 1.380 124.254 122.820 0.091 0.000 1.877 7 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 7 A C 2.050 179.546 177.584 -0.147 0.000 1.186 7 A CA 1.084 53.092 52.037 -0.049 0.000 0.620 7 A CB -0.477 18.440 19.000 -0.139 0.000 0.822 7 A HN 0.219 nan 8.150 nan 0.000 0.443 8 I N 0.285 120.657 120.570 -0.330 0.000 2.163 8 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 8 I C 2.547 178.492 176.117 -0.287 0.000 1.085 8 I CA 2.114 63.173 61.300 -0.402 0.000 1.347 8 I CB -1.960 35.605 38.000 -0.725 0.000 1.044 8 I HN 0.260 nan 8.210 nan 0.000 0.408 9 T N 0.252 114.663 114.554 -0.239 0.000 2.720 9 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 9 T C 1.886 176.592 174.700 0.010 0.000 1.037 9 T CA 1.582 63.602 62.100 -0.135 0.000 1.144 9 T CB -0.239 68.576 68.868 -0.088 0.000 0.864 9 T HN 0.383 nan 8.240 nan 0.000 0.444 10 Q N -0.010 119.813 119.800 0.039 0.000 2.084 10 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 10 Q C 2.309 178.376 176.000 0.112 0.000 0.978 10 Q CA 1.060 56.916 55.803 0.087 0.000 0.844 10 Q CB -0.226 28.587 28.738 0.124 0.000 0.898 10 Q HN 0.390 nan 8.270 nan 0.000 0.426 11 L N 0.014 121.305 121.223 0.113 0.000 1.989 11 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 11 L C 1.918 178.944 176.870 0.260 0.000 1.071 11 L CA 1.807 56.754 54.840 0.178 0.000 0.749 11 L CB -0.813 41.340 42.059 0.157 0.000 0.890 11 L HN 0.206 nan 8.230 nan 0.000 0.431 12 F N 0.273 120.211 119.950 -0.019 0.000 2.154 12 F HA -0.253 4.274 4.527 -0.000 0.000 0.301 12 F C 2.657 178.461 175.800 0.007 0.000 1.087 12 F CA 1.706 59.696 58.000 -0.016 0.000 1.274 12 F CB -0.930 38.051 39.000 -0.031 0.000 1.009 12 F HN 0.301 nan 8.300 nan 0.000 0.485 13 Q N -0.589 119.335 119.800 0.206 0.000 2.119 13 Q HA -0.214 4.126 4.340 -0.000 0.000 0.201 13 Q C 2.112 178.169 176.000 0.095 0.000 0.972 13 Q CA 1.417 57.291 55.803 0.119 0.000 0.847 13 Q CB -0.326 28.467 28.738 0.091 0.000 0.903 13 Q HN 0.536 nan 8.270 nan 0.000 0.433 14 Q N 0.144 120.016 119.800 0.120 0.000 2.224 14 Q HA -0.050 4.290 4.340 -0.000 0.000 0.203 14 Q C 1.572 177.668 176.000 0.160 0.000 0.970 14 Q CA 0.739 56.620 55.803 0.129 0.000 0.865 14 Q CB 0.161 29.009 28.738 0.183 0.000 0.922 14 Q HN 0.363 nan 8.270 nan 0.000 0.445 15 L N -0.207 121.082 121.223 0.109 0.000 2.592 15 L HA 0.119 4.459 4.340 -0.000 0.000 0.227 15 L C 0.200 177.056 176.870 -0.025 0.000 1.127 15 L CA -0.204 54.648 54.840 0.021 0.000 0.884 15 L CB 0.245 42.235 42.059 -0.116 0.000 1.065 15 L HN 0.008 nan 8.230 nan 0.000 0.457 16 S N 0.749 116.454 115.700 0.008 0.000 3.749 16 S HA -0.140 4.329 4.470 -0.000 0.000 0.348 16 S C 0.093 174.673 174.600 -0.034 0.000 1.045 16 S CA 0.423 58.622 58.200 -0.001 0.000 1.051 16 S CB -1.620 61.578 63.200 -0.003 0.000 0.898 16 S HN 0.287 nan 8.310 nan 0.000 0.472 17 L N 1.755 122.945 121.223 -0.054 0.000 2.325 17 L HA 0.491 4.831 4.340 -0.000 0.000 0.278 17 L C 0.944 177.848 176.870 0.058 0.000 1.023 17 L CA -0.656 54.124 54.840 -0.100 0.000 0.811 17 L CB 1.619 43.417 42.059 -0.435 0.000 1.249 17 L HN 0.419 nan 8.230 nan 0.000 0.431 18 S N 2.720 118.455 115.700 0.059 0.000 2.537 18 S HA 0.267 4.736 4.470 -0.000 0.000 0.286 18 S C -0.174 174.551 174.600 0.208 0.000 1.299 18 S CA -0.552 57.708 58.200 0.100 0.000 1.067 18 S CB 0.091 63.329 63.200 0.064 0.000 0.864 18 S HN 0.399 nan 8.310 nan 0.000 0.494 19 I N 4.017 124.681 120.570 0.156 0.000 2.396 19 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 19 I C -1.874 174.278 176.117 0.058 0.000 1.056 19 I CA -2.028 59.345 61.300 0.122 0.000 1.365 19 I CB 0.104 38.132 38.000 0.047 0.000 1.407 19 I HN 0.473 nan 8.210 nan 0.000 0.509 20 P HA -0.046 nan 4.420 nan 0.000 0.266 20 P C 0.579 177.871 177.300 -0.014 0.000 1.195 20 P CA -0.083 63.022 63.100 0.009 0.000 0.768 20 P CB 0.618 32.301 31.700 -0.029 0.000 0.838 21 D N 1.139 121.541 120.400 0.003 0.000 2.149 21 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 21 D C -0.181 176.113 176.300 -0.009 0.000 0.990 21 D CA 1.351 55.350 54.000 -0.001 0.000 0.839 21 D CB 0.347 41.151 40.800 0.006 0.000 0.948 21 D HN 0.307 nan 8.370 nan 0.000 0.460 22 T N 0.597 115.146 114.554 -0.009 0.000 2.840 22 T HA 0.431 4.781 4.350 -0.000 0.000 0.287 22 T C 0.084 174.773 174.700 -0.019 0.000 0.991 22 T CA -0.549 61.547 62.100 -0.008 0.000 0.964 22 T CB 1.992 70.864 68.868 0.006 0.000 0.954 22 T HN -0.075 nan 8.240 nan 0.000 0.438 23 I N 4.032 124.584 120.570 -0.029 0.000 2.294 23 I HA 0.147 4.317 4.170 -0.000 0.000 0.295 23 I C 0.729 176.878 176.117 0.053 0.000 1.098 23 I CA -0.636 60.639 61.300 -0.043 0.000 1.277 23 I CB 0.378 38.318 38.000 -0.100 0.000 1.434 23 I HN 0.459 nan 8.210 nan 0.000 0.498 24 E N 8.590 128.829 120.200 0.064 0.000 2.408 24 E HA 0.044 4.393 4.350 -0.000 0.000 0.259 24 E C -1.349 175.358 176.600 0.178 0.000 1.110 24 E CA -1.654 54.802 56.400 0.094 0.000 0.929 24 E CB 0.159 29.903 29.700 0.073 0.000 0.971 24 E HN 0.374 nan 8.360 nan 0.000 0.438 25 P HA -0.073 nan 4.420 nan 0.000 0.222 25 P C 0.189 177.467 177.300 -0.036 0.000 1.147 25 P CA 0.804 63.888 63.100 -0.026 0.000 0.790 25 P CB 0.433 32.088 31.700 -0.075 0.000 0.780 26 V N 2.039 122.007 119.914 0.091 0.000 2.409 26 V HA 0.243 4.363 4.120 -0.000 0.000 0.290 26 V C 0.118 176.317 176.094 0.176 0.000 1.017 26 V CA -0.758 61.620 62.300 0.130 0.000 0.841 26 V CB 1.960 33.842 31.823 0.098 0.000 1.003 26 V HN -0.124 nan 8.190 nan 0.000 0.426 27 I N 3.686 124.390 120.570 0.224 0.000 2.428 27 I HA 0.636 4.806 4.170 -0.000 0.000 0.296 27 I C 0.819 176.992 176.117 0.092 0.000 0.985 27 I CA -0.013 61.386 61.300 0.166 0.000 1.260 27 I CB 1.709 39.800 38.000 0.150 0.000 1.389 27 I HN 0.671 nan 8.210 nan 0.000 0.484 28 G N 5.080 113.918 108.800 0.063 0.000 2.530 28 G HA2 0.615 4.575 3.960 -0.000 0.000 0.316 28 G HA3 0.615 4.575 3.960 -0.000 0.000 0.316 28 G C -1.192 173.651 174.900 -0.094 0.000 1.298 28 G CA -0.278 44.750 45.100 -0.119 0.000 0.948 28 G HN 0.337 nan 8.290 nan 0.000 0.486 29 V N 1.497 121.293 119.914 -0.197 0.000 2.735 29 V HA 0.569 4.689 4.120 -0.000 0.000 0.310 29 V C -0.445 175.533 176.094 -0.193 0.000 1.061 29 V CA -1.098 61.088 62.300 -0.191 0.000 0.913 29 V CB 2.217 33.921 31.823 -0.198 0.000 1.005 29 V HN 0.738 nan 8.190 nan 0.000 0.428 30 K N 2.942 123.246 120.400 -0.160 0.000 2.339 30 K HA 0.657 4.977 4.320 -0.000 0.000 0.264 30 K C -1.404 175.144 176.600 -0.088 0.000 0.986 30 K CA -0.269 55.951 56.287 -0.111 0.000 0.866 30 K CB 1.435 33.877 32.500 -0.096 0.000 1.103 30 K HN 0.439 nan 8.250 nan 0.000 0.441 31 V N 5.242 125.135 119.914 -0.034 0.000 2.326 31 V HA 0.575 4.695 4.120 -0.000 0.000 0.281 31 V C 0.992 177.134 176.094 0.079 0.000 1.015 31 V CA 0.074 62.371 62.300 -0.006 0.000 0.823 31 V CB 0.249 32.062 31.823 -0.018 0.000 1.009 31 V HN 1.052 nan 8.190 nan 0.000 0.436 32 G N 5.308 114.121 108.800 0.022 0.000 2.596 32 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.304 32 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.304 32 G C 0.794 175.647 174.900 -0.077 0.000 1.189 32 G CA 0.812 45.918 45.100 0.010 0.000 0.986 32 G HN 0.978 nan 8.290 nan 0.000 0.548 33 E N 0.140 120.200 120.200 -0.234 0.000 2.479 33 E HA 0.359 4.709 4.350 -0.000 0.000 0.193 33 E C 0.118 176.390 176.600 -0.547 0.000 1.049 33 E CA -0.127 56.006 56.400 -0.445 0.000 0.870 33 E CB 0.061 29.391 29.700 -0.616 0.000 0.944 33 E HN 0.383 nan 8.360 nan 0.000 0.492 34 F N 1.813 121.736 119.950 -0.046 0.000 2.404 34 F HA 0.500 5.027 4.527 -0.000 0.000 0.354 34 F C 0.231 175.984 175.800 -0.078 0.000 1.122 34 F CA -1.232 56.741 58.000 -0.046 0.000 1.080 34 F CB 1.498 40.475 39.000 -0.040 0.000 1.131 34 F HN -0.073 nan 8.300 nan 0.000 0.471 35 A N 3.370 126.232 122.820 0.071 0.000 2.279 35 A HA 0.564 4.884 4.320 -0.000 0.000 0.306 35 A C -0.546 176.947 177.584 -0.151 0.000 1.300 35 A CA -0.481 51.517 52.037 -0.066 0.000 0.925 35 A CB -0.410 18.569 19.000 -0.036 0.000 1.152 35 A HN 0.897 nan 8.150 nan 0.000 0.544 36 C N 1.881 121.011 119.300 -0.283 0.000 2.365 36 C HA 0.743 5.203 4.460 -0.000 0.000 0.349 36 C C 0.008 174.588 174.990 -0.683 0.000 1.191 36 C CA -0.429 58.400 59.018 -0.314 0.000 2.114 36 C CB 0.321 27.963 27.740 -0.164 0.000 2.367 36 C HN 0.932 nan 8.230 nan 0.000 0.530 37 H N 0.638 119.453 119.070 -0.425 0.000 2.600 37 H HA 0.713 5.269 4.556 -0.000 0.000 0.357 37 H C -0.730 174.335 175.328 -0.437 0.000 1.106 37 H CA -0.359 55.374 56.048 -0.526 0.000 1.193 37 H CB 0.858 30.046 29.762 -0.957 0.000 1.594 37 H HN 0.463 nan 8.280 nan 0.000 0.526 38 I N 1.801 122.345 120.570 -0.044 0.000 2.509 38 I HA 0.567 4.737 4.170 -0.000 0.000 0.293 38 I C -0.034 176.245 176.117 0.270 0.000 1.020 38 I CA -0.440 60.930 61.300 0.118 0.000 1.088 38 I CB 2.224 40.318 38.000 0.156 0.000 1.267 38 I HN 0.540 nan 8.210 nan 0.000 0.430 39 T N 3.348 118.060 114.554 0.264 0.000 2.769 39 T HA 0.217 4.567 4.350 -0.000 0.000 0.306 39 T C -1.778 172.894 174.700 -0.046 0.000 1.400 39 T CA -0.591 61.531 62.100 0.037 0.000 1.007 39 T CB 1.928 70.815 68.868 0.033 0.000 1.392 39 T HN 0.701 nan 8.240 nan 0.000 0.500 40 E N 1.732 121.706 120.200 -0.376 0.000 2.035 40 E HA 0.445 4.795 4.350 -0.000 0.000 0.271 40 E C -1.503 175.090 176.600 -0.013 0.000 0.953 40 E CA -0.456 55.841 56.400 -0.171 0.000 0.777 40 E CB 0.265 29.786 29.700 -0.298 0.000 1.104 40 E HN 0.618 nan 8.360 nan 0.000 0.408 41 H N 5.264 124.296 119.070 -0.063 0.000 3.179 41 H HA 0.297 4.853 4.556 -0.000 0.000 0.331 41 H C -2.767 172.531 175.328 -0.051 0.000 1.013 41 H CA -1.409 54.600 56.048 -0.065 0.000 1.430 41 H CB 1.259 30.977 29.762 -0.074 0.000 1.895 41 H HN 0.352 nan 8.280 nan 0.000 0.468 42 P HA 0.099 nan 4.420 nan 0.000 0.293 42 P C -0.398 176.863 177.300 -0.065 0.000 1.298 42 P CA -0.582 62.373 63.100 -0.241 0.000 0.757 42 P CB 1.011 32.569 31.700 -0.237 0.000 1.262 43 V N -0.167 119.729 119.914 -0.029 0.000 2.540 43 V HA 0.289 4.409 4.120 -0.000 0.000 0.297 43 V C 1.687 177.782 176.094 0.001 0.000 1.024 43 V CA 1.782 64.078 62.300 -0.008 0.000 1.105 43 V CB -0.632 31.189 31.823 -0.002 0.000 0.938 43 V HN 1.096 nan 8.190 nan 0.000 0.482 44 G N 3.645 112.458 108.800 0.023 0.000 2.175 44 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.244 44 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.244 44 G C -0.027 174.899 174.900 0.045 0.000 0.982 44 G CA -0.210 44.914 45.100 0.039 0.000 0.641 44 G HN 0.596 nan 8.290 nan 0.000 0.527 45 Q N 0.063 119.887 119.800 0.039 0.000 2.323 45 Q HA 0.551 4.891 4.340 -0.000 0.000 0.271 45 Q C -0.413 175.640 176.000 0.089 0.000 1.048 45 Q CA -0.710 55.124 55.803 0.053 0.000 0.792 45 Q CB 2.111 30.858 28.738 0.015 0.000 1.280 45 Q HN 0.259 nan 8.270 nan 0.000 0.441 46 I N 3.576 124.219 120.570 0.122 0.000 2.297 46 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 46 I C -0.041 176.182 176.117 0.177 0.000 1.033 46 I CA -0.666 60.737 61.300 0.171 0.000 1.253 46 I CB 0.563 38.662 38.000 0.165 0.000 1.396 46 I HN 0.449 nan 8.210 nan 0.000 0.476 47 L N 8.335 129.679 121.223 0.202 0.000 2.295 47 L HA 0.606 4.946 4.340 -0.000 0.000 0.285 47 L C -0.610 176.424 176.870 0.274 0.000 1.035 47 L CA -0.012 54.978 54.840 0.251 0.000 0.806 47 L CB 1.261 43.463 42.059 0.237 0.000 1.214 47 L HN 0.476 nan 8.230 nan 0.000 0.426 48 M N 6.013 125.792 119.600 0.298 0.000 2.395 48 M HA 0.557 5.037 4.480 -0.000 0.000 0.307 48 M C -1.387 175.120 176.300 0.344 0.000 1.091 48 M CA -0.541 54.879 55.300 0.199 0.000 0.919 48 M CB 2.054 34.725 32.600 0.118 0.000 1.662 48 M HN 0.635 nan 8.290 nan 0.000 0.440 49 F N -0.645 119.435 119.950 0.215 0.000 2.668 49 F HA 0.911 5.438 4.527 -0.000 0.000 0.309 49 F C -1.056 174.882 175.800 0.229 0.000 1.117 49 F CA -0.759 57.380 58.000 0.231 0.000 0.951 49 F CB 1.760 40.886 39.000 0.211 0.000 1.323 49 F HN 0.517 nan 8.300 nan 0.000 0.451 50 T N 1.372 116.198 114.554 0.453 0.000 2.821 50 T HA 0.641 4.991 4.350 -0.000 0.000 0.306 50 T C -2.205 172.673 174.700 0.297 0.000 1.313 50 T CA -0.556 61.750 62.100 0.343 0.000 1.012 50 T CB 1.433 70.418 68.868 0.195 0.000 1.298 50 T HN 0.696 nan 8.240 nan 0.000 0.502 51 L N 5.255 126.614 121.223 0.227 0.000 2.272 51 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 51 L C -1.686 175.267 176.870 0.139 0.000 1.045 51 L CA -1.514 53.399 54.840 0.121 0.000 0.842 51 L CB 0.888 42.954 42.059 0.011 0.000 1.224 51 L HN 0.504 nan 8.230 nan 0.000 0.430 52 P HA 0.331 nan 4.420 nan 0.000 0.282 52 P C -0.831 176.547 177.300 0.131 0.000 1.287 52 P CA -0.604 62.604 63.100 0.180 0.000 0.792 52 P CB 1.139 32.915 31.700 0.127 0.000 1.163 53 S N -0.008 115.776 115.700 0.139 0.000 2.498 53 S HA 0.399 4.869 4.470 -0.000 0.000 0.324 53 S C 0.297 174.962 174.600 0.108 0.000 1.071 53 S CA -0.582 57.682 58.200 0.107 0.000 1.113 53 S CB -0.044 63.204 63.200 0.079 0.000 0.976 53 S HN 0.242 nan 8.310 nan 0.000 0.462 54 L N 2.313 123.612 121.223 0.126 0.000 2.421 54 L HA 0.453 4.793 4.340 -0.000 0.000 0.263 54 L C 0.442 177.376 176.870 0.108 0.000 1.122 54 L CA -0.651 54.264 54.840 0.126 0.000 0.804 54 L CB 0.551 42.720 42.059 0.184 0.000 1.150 54 L HN 0.502 nan 8.230 nan 0.000 0.457 55 D N 0.722 121.178 120.400 0.093 0.000 2.193 55 D HA 0.085 4.725 4.640 -0.000 0.000 0.244 55 D C 0.485 176.828 176.300 0.071 0.000 1.064 55 D CA -0.352 53.693 54.000 0.076 0.000 0.845 55 D CB 1.319 42.160 40.800 0.069 0.000 1.148 55 D HN 0.410 nan 8.370 nan 0.000 0.464 56 N N 3.229 121.964 118.700 0.059 0.000 2.069 56 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 56 N C 1.159 176.689 175.510 0.034 0.000 1.031 56 N CA 0.999 54.076 53.050 0.044 0.000 0.852 56 N CB -0.170 38.339 38.487 0.036 0.000 1.018 56 N HN 0.601 nan 8.380 nan 0.000 0.423 57 N N 0.791 119.511 118.700 0.034 0.000 2.132 57 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 57 N C -0.329 175.198 175.510 0.028 0.000 1.015 57 N CA 0.585 53.651 53.050 0.027 0.000 0.864 57 N CB -0.142 38.362 38.487 0.028 0.000 1.006 57 N HN 0.265 nan 8.380 nan 0.000 0.430 58 D N 1.906 122.331 120.400 0.043 0.000 2.434 58 D HA 0.056 4.696 4.640 -0.000 0.000 0.252 58 D C 0.198 176.517 176.300 0.031 0.000 1.185 58 D CA 0.759 54.788 54.000 0.049 0.000 0.886 58 D CB 0.674 41.525 40.800 0.085 0.000 1.148 58 D HN 0.246 nan 8.370 nan 0.000 0.483 59 E N 1.026 121.236 120.200 0.017 0.000 2.359 59 E HA 0.077 4.427 4.350 -0.000 0.000 0.255 59 E C 1.500 178.102 176.600 0.003 0.000 1.191 59 E CA -0.725 55.676 56.400 0.002 0.000 0.952 59 E CB 1.112 30.808 29.700 -0.007 0.000 1.152 59 E HN 0.333 nan 8.360 nan 0.000 0.496 60 K N 0.580 120.974 120.400 -0.011 0.000 2.074 60 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 60 K C 1.398 177.995 176.600 -0.006 0.000 1.048 60 K CA 1.752 58.032 56.287 -0.011 0.000 0.926 60 K CB -0.105 32.381 32.500 -0.024 0.000 0.713 60 K HN 0.249 nan 8.250 nan 0.000 0.444 61 E N 0.899 121.089 120.200 -0.016 0.000 2.058 61 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 61 E C 2.141 178.715 176.600 -0.043 0.000 0.997 61 E CA 2.052 58.435 56.400 -0.029 0.000 0.801 61 E CB -0.619 29.061 29.700 -0.032 0.000 0.746 61 E HN 0.398 nan 8.360 nan 0.000 0.450 62 T N 0.852 115.385 114.554 -0.035 0.000 2.821 62 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 62 T C 1.840 176.515 174.700 -0.041 0.000 1.046 62 T CA 0.815 62.880 62.100 -0.059 0.000 1.139 62 T CB -0.198 68.661 68.868 -0.014 0.000 0.871 62 T HN 0.052 nan 8.240 nan 0.000 0.454 63 L N 0.321 121.582 121.223 0.063 0.000 2.056 63 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 63 L C 2.364 179.323 176.870 0.149 0.000 1.078 63 L CA 1.055 56.008 54.840 0.187 0.000 0.749 63 L CB -0.496 41.642 42.059 0.132 0.000 0.901 63 L HN 0.248 nan 8.230 nan 0.000 0.433 64 L N -1.073 120.178 121.223 0.046 0.000 2.291 64 L HA -0.112 4.228 4.340 -0.000 0.000 0.214 64 L C 2.537 179.389 176.870 -0.031 0.000 1.120 64 L CA 0.432 55.284 54.840 0.021 0.000 0.799 64 L CB -0.324 41.737 42.059 0.004 0.000 0.925 64 L HN 0.175 nan 8.230 nan 0.000 0.446 65 S N -1.421 114.213 115.700 -0.110 0.000 2.423 65 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 65 S C 1.757 176.234 174.600 -0.205 0.000 1.014 65 S CA 0.663 58.749 58.200 -0.189 0.000 0.965 65 S CB -0.340 62.705 63.200 -0.259 0.000 0.785 65 S HN 0.483 nan 8.310 nan 0.000 0.495 66 H N 1.421 120.464 119.070 -0.044 0.000 2.491 66 H HA 0.089 4.645 4.556 -0.000 0.000 0.290 66 H C 1.208 176.494 175.328 -0.070 0.000 1.050 66 H CA 0.812 56.830 56.048 -0.051 0.000 1.309 66 H CB -0.302 29.439 29.762 -0.035 0.000 1.392 66 H HN 0.532 nan 8.280 nan 0.000 0.554 67 N N 0.393 119.111 118.700 0.030 0.000 2.336 67 N HA 0.026 4.766 4.740 -0.000 0.000 0.189 67 N C 0.332 175.813 175.510 -0.048 0.000 1.113 67 N CA -0.337 52.703 53.050 -0.017 0.000 0.858 67 N CB 0.492 38.978 38.487 -0.003 0.000 0.970 67 N HN 0.061 nan 8.380 nan 0.000 0.471 68 I N 2.050 122.556 120.570 -0.107 0.000 2.692 68 I HA 0.004 4.174 4.170 -0.000 0.000 0.284 68 I C 0.062 176.057 176.117 -0.202 0.000 1.159 68 I CA -0.777 60.381 61.300 -0.236 0.000 1.423 68 I CB 0.027 37.832 38.000 -0.325 0.000 1.380 68 I HN -0.025 nan 8.210 nan 0.000 0.580 69 F N 5.830 125.766 119.950 -0.023 0.000 2.490 69 F HA 0.609 5.136 4.527 0.000 0.000 0.336 69 F C 0.559 176.348 175.800 -0.018 0.000 1.178 69 F CA -0.113 57.873 58.000 -0.023 0.000 1.301 69 F CB -0.328 38.663 39.000 -0.015 0.000 1.175 69 F HN 0.578 nan 8.300 nan 0.000 0.593 70 S N 0.426 116.280 115.700 0.256 0.000 2.998 70 S HA 0.270 4.740 4.470 -0.000 0.000 0.323 70 S C 0.390 175.087 174.600 0.162 0.000 1.141 70 S CA -0.186 58.112 58.200 0.163 0.000 0.873 70 S CB 1.069 64.305 63.200 0.059 0.000 1.315 70 S HN 0.858 nan 8.310 nan 0.000 0.637 71 Q N 0.529 120.385 119.800 0.093 0.000 2.425 71 Q HA 0.128 4.468 4.340 -0.000 0.000 0.204 71 Q C -0.652 175.375 176.000 0.045 0.000 0.933 71 Q CA 0.647 56.488 55.803 0.064 0.000 0.939 71 Q CB -0.410 28.355 28.738 0.046 0.000 1.044 71 Q HN 0.648 nan 8.270 nan 0.000 0.513 72 D N 1.929 122.355 120.400 0.044 0.000 2.412 72 D HA 0.137 4.776 4.640 -0.000 0.000 0.224 72 D C 1.294 177.613 176.300 0.030 0.000 1.093 72 D CA -0.440 53.578 54.000 0.030 0.000 0.850 72 D CB 0.782 41.595 40.800 0.021 0.000 1.046 72 D HN 0.330 nan 8.370 nan 0.000 0.507 73 I N 0.883 121.470 120.570 0.027 0.000 3.083 73 I HA -0.062 4.108 4.170 -0.000 0.000 0.273 73 I C 0.936 177.065 176.117 0.020 0.000 1.297 73 I CA 0.533 61.848 61.300 0.026 0.000 1.452 73 I CB 0.014 38.030 38.000 0.026 0.000 1.078 73 I HN 0.251 nan 8.210 nan 0.000 0.484 74 L N 1.146 122.379 121.223 0.016 0.000 2.592 74 L HA 0.189 4.529 4.340 -0.000 0.000 0.227 74 L C 1.143 178.004 176.870 -0.015 0.000 1.127 74 L CA -0.018 54.828 54.840 0.011 0.000 0.884 74 L CB -0.338 41.732 42.059 0.018 0.000 1.065 74 L HN 0.203 nan 8.230 nan 0.000 0.457 75 K N 3.359 123.747 120.400 -0.021 0.000 2.447 75 K HA 0.084 4.404 4.320 -0.000 0.000 0.281 75 K C -2.052 174.489 176.600 -0.098 0.000 1.031 75 K CA -1.342 54.919 56.287 -0.043 0.000 1.019 75 K CB 0.652 33.138 32.500 -0.024 0.000 0.918 75 K HN -0.116 nan 8.250 nan 0.000 0.476 76 P HA 0.047 nan 4.420 nan 0.000 0.272 76 P C -0.533 176.586 177.300 -0.301 0.000 1.230 76 P CA -0.202 62.773 63.100 -0.208 0.000 0.788 76 P CB 0.638 32.253 31.700 -0.142 0.000 0.949 77 I N 2.082 122.308 120.570 -0.573 0.000 2.354 77 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 77 I C 0.387 176.264 176.117 -0.400 0.000 0.989 77 I CA -1.076 59.866 61.300 -0.596 0.000 1.188 77 I CB 1.036 38.375 38.000 -1.101 0.000 1.342 77 I HN 0.264 nan 8.210 nan 0.000 0.457 78 L N 7.385 128.526 121.223 -0.138 0.000 2.292 78 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 78 L C 0.333 177.271 176.870 0.114 0.000 1.065 78 L CA 0.606 55.448 54.840 0.004 0.000 0.806 78 L CB 0.920 43.001 42.059 0.036 0.000 1.175 78 L HN 0.838 nan 8.230 nan 0.000 0.431 79 S N 4.186 120.016 115.700 0.217 0.000 2.794 79 S HA 0.642 5.112 4.470 -0.000 0.000 0.299 79 S C -1.403 173.402 174.600 0.342 0.000 1.179 79 S CA -0.833 57.549 58.200 0.303 0.000 0.838 79 S CB 1.367 64.816 63.200 0.416 0.000 1.206 79 S HN 0.768 nan 8.310 nan 0.000 0.523 80 W N 1.431 122.799 121.300 0.112 0.000 2.998 80 W HA 0.428 5.088 4.660 -0.000 0.000 0.335 80 W C -2.103 174.448 176.519 0.053 0.000 1.110 80 W CA -0.394 56.998 57.345 0.079 0.000 1.230 80 W CB 2.034 31.528 29.460 0.056 0.000 1.405 80 W HN 0.919 nan 8.180 nan 0.000 0.493 81 D N 3.395 123.609 120.400 -0.311 0.000 2.479 81 D HA 0.072 4.712 4.640 -0.000 0.000 0.218 81 D C 1.078 177.346 176.300 -0.053 0.000 1.131 81 D CA 0.271 54.182 54.000 -0.149 0.000 0.916 81 D CB 0.891 41.568 40.800 -0.205 0.000 1.022 81 D HN 0.527 nan 8.370 nan 0.000 0.515 82 E N 2.001 122.348 120.200 0.245 0.000 2.070 82 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 82 E C 1.596 178.282 176.600 0.143 0.000 1.004 82 E CA 1.279 57.867 56.400 0.314 0.000 0.805 82 E CB 0.253 30.082 29.700 0.215 0.000 0.744 82 E HN 0.416 nan 8.360 nan 0.000 0.451 83 V N 0.076 120.024 119.914 0.058 0.000 2.287 83 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 83 V C 2.271 178.362 176.094 -0.004 0.000 1.053 83 V CA 1.986 64.298 62.300 0.020 0.000 1.027 83 V CB -0.699 31.122 31.823 -0.003 0.000 0.646 83 V HN 0.507 nan 8.190 nan 0.000 0.447 84 G N -1.335 107.444 108.800 -0.036 0.000 2.777 84 G HA2 0.324 4.284 3.960 -0.000 0.000 0.211 84 G HA3 0.324 4.284 3.960 -0.000 0.000 0.211 84 G C 1.192 175.947 174.900 -0.243 0.000 1.149 84 G CA 0.579 45.650 45.100 -0.050 0.000 0.785 84 G HN 1.055 nan 8.290 nan 0.000 0.536 85 G N 0.219 108.888 108.800 -0.218 0.000 2.246 85 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.273 85 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.273 85 G C -0.128 174.282 174.900 -0.816 0.000 1.055 85 G CA 0.243 45.199 45.100 -0.240 0.000 0.851 85 G HN 0.647 nan 8.290 nan 0.000 0.500 86 H N -0.506 118.063 119.070 -0.835 0.000 2.768 86 H HA 0.452 5.007 4.556 -0.000 0.000 0.371 86 H C -2.540 172.025 175.328 -1.271 0.000 1.151 86 H CA -1.576 53.916 56.048 -0.927 0.000 1.165 86 H CB 2.621 32.130 29.762 -0.422 0.000 1.722 86 H HN 0.171 nan 8.280 nan 0.000 0.543 87 P HA 0.167 nan 4.420 nan 0.000 0.278 87 P C -0.570 176.666 177.300 -0.105 0.000 1.238 87 P CA -0.483 62.409 63.100 -0.345 0.000 0.794 87 P CB 1.618 33.327 31.700 0.015 0.000 0.955 88 V N 3.834 123.767 119.914 0.033 0.000 2.525 88 V HA 0.250 4.370 4.120 -0.000 0.000 0.299 88 V C -0.063 176.183 176.094 0.254 0.000 1.034 88 V CA -0.720 61.654 62.300 0.125 0.000 0.863 88 V CB 1.701 33.563 31.823 0.065 0.000 0.999 88 V HN 0.410 nan 8.190 nan 0.000 0.423 89 L N 7.278 128.644 121.223 0.237 0.000 2.282 89 L HA 0.777 5.117 4.340 -0.000 0.000 0.288 89 L C -0.768 176.287 176.870 0.308 0.000 1.033 89 L CA 0.072 55.012 54.840 0.167 0.000 0.807 89 L CB 0.868 42.963 42.059 0.061 0.000 1.209 89 L HN 0.794 nan 8.230 nan 0.000 0.423 90 W N 4.326 125.691 121.300 0.107 0.000 3.118 90 W HA 0.579 5.239 4.660 0.001 0.000 0.328 90 W C -1.580 174.997 176.519 0.097 0.000 1.239 90 W CA -0.903 56.527 57.345 0.142 0.000 1.176 90 W CB 1.166 30.732 29.460 0.176 0.000 1.433 90 W HN 0.654 nan 8.180 nan 0.000 0.562 91 N N 1.242 120.150 118.700 0.345 0.000 2.571 91 N HA 0.756 5.496 4.740 -0.000 0.000 0.273 91 N C -1.614 174.128 175.510 0.387 0.000 1.340 91 N CA -0.947 52.215 53.050 0.187 0.000 0.789 91 N CB 2.652 41.165 38.487 0.042 0.000 1.514 91 N HN 0.689 nan 8.380 nan 0.000 0.499 92 R N -0.724 119.948 120.500 0.288 0.000 2.629 92 R HA 0.367 4.707 4.340 -0.000 0.000 0.266 92 R C -1.897 174.502 176.300 0.164 0.000 1.051 92 R CA -0.464 55.796 56.100 0.268 0.000 0.895 92 R CB 1.568 32.090 30.300 0.370 0.000 1.246 92 R HN 0.922 nan 8.270 nan 0.000 0.459 93 Q N 2.081 121.957 119.800 0.126 0.000 2.482 93 Q HA 0.567 4.907 4.340 -0.000 0.000 0.286 93 Q C -2.957 173.088 176.000 0.074 0.000 1.007 93 Q CA -2.341 53.514 55.803 0.086 0.000 0.801 93 Q CB 3.089 31.865 28.738 0.064 0.000 1.455 93 Q HN 0.300 nan 8.270 nan 0.000 0.398 94 P HA 0.028 nan 4.420 nan 0.000 0.271 94 P C 0.133 177.467 177.300 0.057 0.000 1.220 94 P CA -0.406 62.727 63.100 0.054 0.000 0.768 94 P CB 0.606 32.333 31.700 0.045 0.000 0.848 95 L N 4.586 125.851 121.223 0.070 0.000 2.141 95 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 95 L C 1.474 178.402 176.870 0.097 0.000 1.094 95 L CA 2.021 56.912 54.840 0.086 0.000 0.763 95 L CB -1.230 40.898 42.059 0.116 0.000 0.908 95 L HN 0.334 nan 8.230 nan 0.000 0.437 96 N N -1.282 117.469 118.700 0.084 0.000 2.571 96 N HA -0.104 4.636 4.740 -0.000 0.000 0.189 96 N C 0.979 176.540 175.510 0.084 0.000 1.154 96 N CA 0.985 54.088 53.050 0.088 0.000 0.907 96 N CB -0.582 37.943 38.487 0.064 0.000 0.977 96 N HN 0.472 nan 8.380 nan 0.000 0.449 97 S N -1.121 114.620 115.700 0.069 0.000 2.749 97 S HA 0.318 4.787 4.470 -0.000 0.000 0.246 97 S C 0.183 174.811 174.600 0.047 0.000 1.023 97 S CA -0.844 57.391 58.200 0.058 0.000 1.012 97 S CB -0.223 63.002 63.200 0.042 0.000 0.942 97 S HN 0.113 nan 8.310 nan 0.000 0.531 98 L N 3.106 124.350 121.223 0.035 0.000 2.439 98 L HA 0.406 4.746 4.340 -0.000 0.000 0.269 98 L C 0.331 177.189 176.870 -0.021 0.000 1.179 98 L CA -0.239 54.561 54.840 -0.066 0.000 0.828 98 L CB 0.289 42.188 42.059 -0.267 0.000 1.106 98 L HN 0.402 nan 8.230 nan 0.000 0.467 99 D N 0.230 120.597 120.400 -0.055 0.000 2.689 99 D HA 0.181 4.821 4.640 -0.000 0.000 0.255 99 D C 0.373 176.651 176.300 -0.036 0.000 1.113 99 D CA -0.739 53.289 54.000 0.047 0.000 1.115 99 D CB 0.344 41.173 40.800 0.049 0.000 1.334 99 D HN 0.320 nan 8.370 nan 0.000 0.621 100 N N -0.807 117.932 118.700 0.065 0.000 2.205 100 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 100 N C 0.546 176.045 175.510 -0.018 0.000 1.015 100 N CA 1.347 54.429 53.050 0.053 0.000 0.862 100 N CB -0.416 38.114 38.487 0.072 0.000 0.986 100 N HN 0.449 nan 8.380 nan 0.000 0.429 101 N N -1.015 117.669 118.700 -0.027 0.000 2.236 101 N HA 0.184 4.924 4.740 -0.000 0.000 0.196 101 N C 0.731 176.246 175.510 0.009 0.000 1.114 101 N CA -0.162 52.873 53.050 -0.026 0.000 0.859 101 N CB 0.479 38.933 38.487 -0.055 0.000 0.982 101 N HN 0.035 nan 8.380 nan 0.000 0.493 102 S N 1.264 116.947 115.700 -0.029 0.000 2.353 102 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 102 S C 1.830 176.436 174.600 0.010 0.000 1.035 102 S CA 0.939 59.127 58.200 -0.019 0.000 1.025 102 S CB -0.226 62.935 63.200 -0.065 0.000 0.902 102 S HN 0.302 nan 8.310 nan 0.000 0.440 103 L N -0.346 120.870 121.223 -0.012 0.000 2.093 103 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 103 L C 2.392 179.301 176.870 0.065 0.000 1.085 103 L CA 1.454 56.302 54.840 0.014 0.000 0.755 103 L CB -0.580 41.467 42.059 -0.019 0.000 0.904 103 L HN 0.346 nan 8.230 nan 0.000 0.435 104 Y N 1.174 121.454 120.300 -0.032 0.000 2.145 104 Y HA -0.259 4.290 4.550 -0.000 0.000 0.286 104 Y C 2.699 178.586 175.900 -0.022 0.000 1.145 104 Y CA 2.103 60.189 58.100 -0.023 0.000 1.148 104 Y CB -0.485 37.963 38.460 -0.021 0.000 0.981 104 Y HN 0.042 nan 8.280 nan 0.000 0.507 105 T N 0.350 115.068 114.554 0.272 0.000 2.746 105 T HA -0.280 4.070 4.350 -0.000 0.000 0.267 105 T C 1.825 176.563 174.700 0.062 0.000 1.039 105 T CA 1.750 63.949 62.100 0.166 0.000 1.142 105 T CB -0.359 68.569 68.868 0.100 0.000 0.866 105 T HN 0.485 nan 8.240 nan 0.000 0.444 106 Q N 0.077 119.903 119.800 0.043 0.000 2.084 106 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 106 Q C 2.302 178.295 176.000 -0.013 0.000 0.978 106 Q CA 1.212 57.027 55.803 0.021 0.000 0.844 106 Q CB -0.242 28.518 28.738 0.036 0.000 0.898 106 Q HN 0.384 nan 8.270 nan 0.000 0.426 107 L N 1.052 122.246 121.223 -0.049 0.000 2.056 107 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 107 L C 2.151 178.939 176.870 -0.137 0.000 1.078 107 L CA 2.153 56.929 54.840 -0.106 0.000 0.749 107 L CB -0.560 41.396 42.059 -0.172 0.000 0.901 107 L HN 0.307 nan 8.230 nan 0.000 0.433 108 E N -1.075 119.038 120.200 -0.145 0.000 2.058 108 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 108 E C 2.114 178.665 176.600 -0.081 0.000 0.997 108 E CA 1.519 57.848 56.400 -0.118 0.000 0.801 108 E CB -0.050 29.626 29.700 -0.039 0.000 0.746 108 E HN 0.385 nan 8.360 nan 0.000 0.450 109 M N 0.279 119.849 119.600 -0.050 0.000 2.213 109 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 109 M C 2.383 178.635 176.300 -0.080 0.000 1.062 109 M CA 0.857 56.127 55.300 -0.049 0.000 1.105 109 M CB -0.815 31.771 32.600 -0.024 0.000 1.385 109 M HN 0.266 nan 8.290 nan 0.000 0.417 110 L N 0.635 121.808 121.223 -0.082 0.000 2.027 110 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 110 L C 2.478 179.236 176.870 -0.187 0.000 1.074 110 L CA 1.542 56.324 54.840 -0.097 0.000 0.745 110 L CB -0.856 41.171 42.059 -0.053 0.000 0.898 110 L HN 0.204 nan 8.230 nan 0.000 0.433 111 V N -2.505 117.279 119.914 -0.218 0.000 2.343 111 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 111 V C 2.257 178.127 176.094 -0.373 0.000 1.051 111 V CA 1.850 63.932 62.300 -0.363 0.000 1.036 111 V CB -1.345 30.327 31.823 -0.251 0.000 0.654 111 V HN 0.631 nan 8.190 nan 0.000 0.451 112 Q N 1.123 120.796 119.800 -0.212 0.000 2.135 112 Q HA -0.080 4.259 4.340 -0.000 0.000 0.204 112 Q C 2.394 178.292 176.000 -0.170 0.000 0.981 112 Q CA 1.799 57.509 55.803 -0.155 0.000 0.856 112 Q CB -0.618 28.068 28.738 -0.086 0.000 0.902 112 Q HN 0.791 nan 8.270 nan 0.000 0.425 113 G N 0.803 109.496 108.800 -0.178 0.000 2.402 113 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 113 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 113 G C 1.512 176.276 174.900 -0.227 0.000 1.162 113 G CA 0.817 45.817 45.100 -0.165 0.000 0.777 113 G HN 0.415 nan 8.290 nan 0.000 0.539 114 A N 0.700 123.308 122.820 -0.353 0.000 1.902 114 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 114 A C 2.146 179.518 177.584 -0.354 0.000 1.181 114 A CA 2.030 53.797 52.037 -0.449 0.000 0.623 114 A CB -0.501 17.937 19.000 -0.937 0.000 0.818 114 A HN 0.465 nan 8.150 nan 0.000 0.443 115 E N -0.358 119.594 120.200 -0.413 0.000 2.110 115 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 115 E C 2.260 178.856 176.600 -0.007 0.000 0.988 115 E CA 1.025 57.390 56.400 -0.059 0.000 0.804 115 E CB -0.101 29.576 29.700 -0.040 0.000 0.745 115 E HN 0.580 nan 8.360 nan 0.000 0.458 116 R N 0.028 120.491 120.500 -0.062 0.000 2.105 116 R HA -0.101 4.239 4.340 -0.000 0.000 0.239 116 R C 2.367 178.652 176.300 -0.024 0.000 1.135 116 R CA 1.136 57.222 56.100 -0.024 0.000 0.967 116 R CB -0.264 30.021 30.300 -0.025 0.000 0.861 116 R HN 0.278 nan 8.270 nan 0.000 0.442 117 L N 1.209 122.378 121.223 -0.091 0.000 2.622 117 L HA -0.069 4.271 4.340 -0.000 0.000 0.233 117 L C 0.227 177.111 176.870 0.024 0.000 1.156 117 L CA 0.391 55.177 54.840 -0.091 0.000 0.866 117 L CB -0.602 41.375 42.059 -0.137 0.000 0.980 117 L HN 0.317 nan 8.230 nan 0.000 0.448 118 Q N 0.000 119.836 119.800 0.061 0.000 2.315 118 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 118 Q CA 0.000 55.862 55.803 0.098 0.000 1.022 118 Q CB 0.000 28.779 28.738 0.069 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481