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 1nbu_1_E DATA FIRST_RESID 2 DATA SEQUENCE ADRIELRGLT VHGRHGVYDH ERVAGQRFVI DVTVWIDLAE AANSDDLADT DATA SEQUENCE YDYVRLASRA AEIVAGPPRK LIETVGAEIA DHVMDDQRVH AVEVAVHKPQ DATA SEQUENCE APIPQTFDDV AVVIRRSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.734 177.584 0.250 0.000 1.274 2 A CA 0.000 52.202 52.037 0.274 0.000 0.836 2 A CB 0.000 19.124 19.000 0.206 0.000 0.831 3 D N 2.212 122.722 120.400 0.182 0.000 2.525 3 D HA 0.342 4.982 4.640 -0.000 0.000 0.235 3 D C 0.702 177.028 176.300 0.044 0.000 1.137 3 D CA 1.105 55.166 54.000 0.102 0.000 0.868 3 D CB 0.333 41.190 40.800 0.095 0.000 1.180 3 D HN 0.716 nan 8.370 nan 0.000 0.465 4 R N 0.801 121.255 120.500 -0.077 0.000 2.716 4 R HA 0.659 4.999 4.340 -0.000 0.000 0.271 4 R C -1.204 174.978 176.300 -0.197 0.000 1.028 4 R CA -0.925 55.025 56.100 -0.251 0.000 0.883 4 R CB 0.814 30.744 30.300 -0.615 0.000 1.250 4 R HN 0.222 nan 8.270 nan 0.000 0.465 5 I N 0.892 121.318 120.570 -0.240 0.000 2.404 5 I HA 0.322 4.492 4.170 -0.000 0.000 0.293 5 I C -0.499 175.490 176.117 -0.212 0.000 0.992 5 I CA -0.557 60.650 61.300 -0.155 0.000 1.149 5 I CB 2.100 40.053 38.000 -0.078 0.000 1.315 5 I HN 0.516 nan 8.210 nan 0.000 0.446 6 E N 6.011 126.119 120.200 -0.154 0.000 2.218 6 E HA 0.435 4.785 4.350 -0.000 0.000 0.263 6 E C -1.429 175.108 176.600 -0.105 0.000 0.879 6 E CA -0.864 55.445 56.400 -0.152 0.000 0.762 6 E CB 2.752 32.366 29.700 -0.142 0.000 1.166 6 E HN 0.247 nan 8.360 nan 0.000 0.415 7 L N 3.621 124.794 121.223 -0.084 0.000 2.296 7 L HA 0.474 4.814 4.340 -0.000 0.000 0.286 7 L C -1.157 175.690 176.870 -0.039 0.000 1.023 7 L CA -0.370 54.436 54.840 -0.057 0.000 0.812 7 L CB 0.733 42.780 42.059 -0.019 0.000 1.223 7 L HN 0.383 nan 8.230 nan 0.000 0.421 8 R N 3.986 124.462 120.500 -0.041 0.000 2.575 8 R HA 0.624 4.964 4.340 -0.000 0.000 0.293 8 R C 0.341 176.623 176.300 -0.030 0.000 0.983 8 R CA -0.207 55.877 56.100 -0.027 0.000 0.887 8 R CB 1.634 31.911 30.300 -0.038 0.000 1.184 8 R HN 0.878 nan 8.270 nan 0.000 0.445 9 G N 1.476 110.260 108.800 -0.027 0.000 2.136 9 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 9 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 9 G C -0.170 174.725 174.900 -0.008 0.000 0.989 9 G CA 0.090 45.164 45.100 -0.042 0.000 0.682 9 G HN 0.444 nan 8.290 nan 0.000 0.522 10 L N 2.250 123.486 121.223 0.020 0.000 2.500 10 L HA 0.587 4.927 4.340 -0.000 0.000 0.272 10 L C 0.329 177.235 176.870 0.060 0.000 1.149 10 L CA 0.613 55.476 54.840 0.038 0.000 0.897 10 L CB 0.483 42.572 42.059 0.049 0.000 1.178 10 L HN 0.123 nan 8.230 nan 0.000 0.473 11 T N 5.277 119.864 114.554 0.056 0.000 2.770 11 T HA 0.658 5.008 4.350 -0.000 0.000 0.283 11 T C -0.689 174.072 174.700 0.103 0.000 0.988 11 T CA -0.415 61.730 62.100 0.075 0.000 0.957 11 T CB 1.069 69.962 68.868 0.042 0.000 0.930 11 T HN 0.380 nan 8.240 nan 0.000 0.443 12 V N 3.386 123.394 119.914 0.156 0.000 2.733 12 V HA 0.321 4.440 4.120 -0.000 0.000 0.306 12 V C -0.260 175.992 176.094 0.264 0.000 1.084 12 V CA -1.118 61.289 62.300 0.179 0.000 0.905 12 V CB 1.907 33.819 31.823 0.148 0.000 1.010 12 V HN 0.873 nan 8.190 nan 0.000 0.424 13 H N 2.638 121.797 119.070 0.148 0.000 2.767 13 H HA 0.611 5.166 4.556 -0.001 0.000 0.316 13 H C 0.029 175.473 175.328 0.192 0.000 1.059 13 H CA 0.868 57.018 56.048 0.170 0.000 1.461 13 H CB 1.436 31.251 29.762 0.088 0.000 1.475 13 H HN 0.899 nan 8.280 nan 0.000 0.531 14 G N 3.439 112.137 108.800 -0.171 0.000 2.866 14 G HA2 0.359 4.319 3.960 -0.000 0.000 0.289 14 G HA3 0.359 4.319 3.960 -0.000 0.000 0.289 14 G C -0.404 174.328 174.900 -0.280 0.000 1.396 14 G CA -0.776 44.179 45.100 -0.242 0.000 0.848 14 G HN 0.570 nan 8.290 nan 0.000 0.515 15 R N -0.868 119.358 120.500 -0.457 0.000 2.629 15 R HA 0.269 4.609 4.340 -0.000 0.000 0.386 15 R C -0.257 175.892 176.300 -0.251 0.000 1.071 15 R CA -0.355 55.593 56.100 -0.254 0.000 1.104 15 R CB 0.082 30.269 30.300 -0.188 0.000 1.370 15 R HN 0.647 nan 8.270 nan 0.000 0.574 16 H N -0.450 118.588 119.070 -0.053 0.000 2.852 16 H HA 0.485 5.041 4.556 -0.000 0.000 0.362 16 H C 0.855 176.237 175.328 0.090 0.000 1.122 16 H CA 1.011 57.020 56.048 -0.065 0.000 1.419 16 H CB 0.873 30.452 29.762 -0.305 0.000 1.401 16 H HN 0.320 nan 8.280 nan 0.000 0.609 17 G N -0.291 108.583 108.800 0.123 0.000 2.368 17 G HA2 0.108 4.068 3.960 -0.000 0.000 0.303 17 G HA3 0.108 4.068 3.960 -0.000 0.000 0.303 17 G C -0.023 174.841 174.900 -0.061 0.000 1.590 17 G CA -0.409 44.718 45.100 0.045 0.000 0.938 17 G HN 0.481 nan 8.290 nan 0.000 0.675 18 V N 0.081 119.911 119.914 -0.141 0.000 2.446 18 V HA 0.160 4.279 4.120 -0.000 0.000 0.244 18 V C 0.727 176.534 176.094 -0.478 0.000 1.039 18 V CA 1.334 63.420 62.300 -0.356 0.000 1.045 18 V CB -0.663 30.858 31.823 -0.503 0.000 0.681 18 V HN 0.562 nan 8.190 nan 0.000 0.459 19 Y N -0.719 119.532 120.300 -0.081 0.000 2.528 19 Y HA 0.400 4.949 4.550 -0.000 0.000 0.335 19 Y C 1.071 176.857 175.900 -0.190 0.000 1.093 19 Y CA -0.934 57.121 58.100 -0.075 0.000 1.134 19 Y CB 0.764 39.250 38.460 0.044 0.000 1.253 19 Y HN -0.149 nan 8.280 nan 0.000 0.478 20 D N -0.458 120.020 120.400 0.130 0.000 2.194 20 D HA -0.152 4.488 4.640 -0.000 0.000 0.204 20 D C 2.041 178.376 176.300 0.059 0.000 0.964 20 D CA 1.277 55.322 54.000 0.074 0.000 0.846 20 D CB -0.144 40.718 40.800 0.105 0.000 0.962 20 D HN 0.762 nan 8.370 nan 0.000 0.490 21 H N 0.571 119.704 119.070 0.105 0.000 2.387 21 H HA -0.001 4.554 4.556 -0.000 0.000 0.299 21 H C 1.435 176.810 175.328 0.079 0.000 1.099 21 H CA 1.075 57.169 56.048 0.077 0.000 1.315 21 H CB -0.409 29.391 29.762 0.065 0.000 1.380 21 H HN 0.206 nan 8.280 nan 0.000 0.513 22 E N 0.702 120.673 120.200 -0.382 0.000 2.265 22 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 22 E C 2.116 178.691 176.600 -0.042 0.000 0.996 22 E CA 0.312 56.603 56.400 -0.182 0.000 0.832 22 E CB 0.100 29.670 29.700 -0.217 0.000 0.756 22 E HN 0.497 nan 8.360 nan 0.000 0.491 23 R N -0.478 120.001 120.500 -0.035 0.000 2.280 23 R HA 0.033 4.373 4.340 -0.000 0.000 0.195 23 R C 2.098 178.408 176.300 0.016 0.000 0.935 23 R CA -0.015 56.077 56.100 -0.014 0.000 1.033 23 R CB 0.448 30.734 30.300 -0.023 0.000 0.964 23 R HN -0.002 nan 8.270 nan 0.000 0.489 24 V N 0.363 120.302 119.914 0.042 0.000 2.261 24 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 24 V C 2.088 178.222 176.094 0.068 0.000 1.047 24 V CA 2.350 64.683 62.300 0.055 0.000 1.015 24 V CB -0.323 31.541 31.823 0.068 0.000 0.642 24 V HN 0.394 nan 8.190 nan 0.000 0.446 25 A N -1.965 120.907 122.820 0.086 0.000 2.108 25 A HA 0.575 4.895 4.320 -0.000 0.000 0.206 25 A C 1.326 179.026 177.584 0.193 0.000 1.212 25 A CA 1.069 53.182 52.037 0.128 0.000 0.843 25 A CB 0.127 19.195 19.000 0.113 0.000 0.902 25 A HN 1.225 nan 8.150 nan 0.000 0.477 26 G N -0.459 108.397 108.800 0.093 0.000 2.725 26 G HA2 0.120 4.080 3.960 -0.000 0.000 0.220 26 G HA3 0.120 4.080 3.960 -0.000 0.000 0.220 26 G C -0.459 174.434 174.900 -0.010 0.000 1.357 26 G CA 0.110 45.197 45.100 -0.022 0.000 0.866 26 G HN 1.506 nan 8.290 nan 0.000 0.548 27 Q N -2.063 117.630 119.800 -0.178 0.000 2.782 27 Q HA 0.632 4.972 4.340 -0.000 0.000 0.308 27 Q C -0.307 175.580 176.000 -0.189 0.000 0.883 27 Q CA -0.935 54.797 55.803 -0.119 0.000 0.755 27 Q CB 1.142 29.759 28.738 -0.201 0.000 1.454 27 Q HN 0.996 nan 8.270 nan 0.000 0.452 28 R N 0.659 121.059 120.500 -0.167 0.000 2.340 28 R HA 0.478 4.818 4.340 -0.000 0.000 0.300 28 R C -1.511 174.586 176.300 -0.339 0.000 1.069 28 R CA -0.066 55.977 56.100 -0.096 0.000 0.984 28 R CB 0.426 30.707 30.300 -0.032 0.000 1.003 28 R HN 0.462 nan 8.270 nan 0.000 0.459 29 F N 3.207 123.195 119.950 0.064 0.000 2.480 29 F HA 0.452 4.979 4.527 -0.000 0.000 0.329 29 F C -0.340 175.508 175.800 0.079 0.000 1.091 29 F CA -0.811 57.240 58.000 0.085 0.000 0.972 29 F CB 2.227 41.289 39.000 0.103 0.000 1.150 29 F HN 0.102 nan 8.300 nan 0.000 0.467 30 V N 4.849 124.915 119.914 0.253 0.000 2.531 30 V HA 0.456 4.575 4.120 -0.000 0.000 0.301 30 V C -0.542 175.707 176.094 0.259 0.000 1.034 30 V CA -0.672 61.723 62.300 0.158 0.000 0.865 30 V CB 1.797 33.619 31.823 -0.002 0.000 0.995 30 V HN 0.463 nan 8.190 nan 0.000 0.424 31 I N 3.562 124.244 120.570 0.186 0.000 2.474 31 I HA 0.556 4.725 4.170 -0.000 0.000 0.294 31 I C -0.704 175.501 176.117 0.148 0.000 1.005 31 I CA -0.388 61.025 61.300 0.188 0.000 1.113 31 I CB 2.186 40.254 38.000 0.113 0.000 1.289 31 I HN 0.561 nan 8.210 nan 0.000 0.436 32 D N 5.335 125.836 120.400 0.168 0.000 2.248 32 D HA 0.592 5.232 4.640 -0.000 0.000 0.246 32 D C -0.619 175.708 176.300 0.045 0.000 1.027 32 D CA -0.263 53.797 54.000 0.098 0.000 0.853 32 D CB 3.098 43.983 40.800 0.141 0.000 1.243 32 D HN 0.058 nan 8.370 nan 0.000 0.462 33 V N 1.182 121.095 119.914 -0.001 0.000 2.638 33 V HA 0.458 4.578 4.120 -0.000 0.000 0.306 33 V C -0.208 175.816 176.094 -0.118 0.000 1.052 33 V CA -0.601 61.676 62.300 -0.038 0.000 0.885 33 V CB 2.218 34.022 31.823 -0.032 0.000 0.999 33 V HN 0.520 nan 8.190 nan 0.000 0.424 34 T N 3.819 118.266 114.554 -0.177 0.000 2.809 34 T HA 0.546 4.896 4.350 -0.000 0.000 0.284 34 T C -0.515 173.903 174.700 -0.470 0.000 0.992 34 T CA -0.391 61.462 62.100 -0.412 0.000 0.957 34 T CB 1.539 70.065 68.868 -0.570 0.000 0.942 34 T HN 0.360 nan 8.240 nan 0.000 0.439 35 V N 4.207 123.842 119.914 -0.465 0.000 2.334 35 V HA 0.341 4.461 4.120 -0.000 0.000 0.281 35 V C -0.397 175.512 176.094 -0.308 0.000 1.016 35 V CA -1.051 61.058 62.300 -0.319 0.000 0.832 35 V CB 0.937 32.525 31.823 -0.392 0.000 0.999 35 V HN 0.807 nan 8.190 nan 0.000 0.439 36 W N 6.568 127.841 121.300 -0.046 0.000 2.358 36 W HA 0.658 5.318 4.660 -0.000 0.000 0.307 36 W C -0.181 176.325 176.519 -0.021 0.000 1.203 36 W CA -0.285 57.068 57.345 0.013 0.000 1.279 36 W CB 1.375 30.878 29.460 0.071 0.000 1.264 36 W HN 0.468 nan 8.180 nan 0.000 0.474 37 I N 2.625 123.265 120.570 0.117 0.000 2.841 37 I HA 0.133 4.303 4.170 -0.000 0.000 0.298 37 I C -1.025 175.095 176.117 0.006 0.000 1.304 37 I CA -0.695 60.565 61.300 -0.067 0.000 1.019 37 I CB 2.373 40.335 38.000 -0.063 0.000 1.282 37 I HN 0.188 nan 8.210 nan 0.000 0.432 38 D N 5.812 126.190 120.400 -0.037 0.000 2.383 38 D HA 0.252 4.892 4.640 -0.000 0.000 0.252 38 D C 0.082 176.405 176.300 0.038 0.000 1.166 38 D CA 0.155 54.196 54.000 0.067 0.000 0.879 38 D CB 0.926 41.785 40.800 0.099 0.000 1.164 38 D HN 0.519 nan 8.370 nan 0.000 0.462 39 L N 3.571 124.822 121.223 0.048 0.000 2.857 39 L HA 0.303 4.643 4.340 -0.000 0.000 0.249 39 L C 1.867 178.757 176.870 0.033 0.000 1.172 39 L CA -0.183 54.678 54.840 0.036 0.000 0.980 39 L CB 0.084 42.164 42.059 0.034 0.000 1.299 39 L HN 0.556 nan 8.230 nan 0.000 0.535 40 A N 0.499 123.341 122.820 0.038 0.000 1.898 40 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 40 A C 2.179 179.778 177.584 0.025 0.000 1.181 40 A CA 1.733 53.789 52.037 0.033 0.000 0.620 40 A CB -0.140 18.882 19.000 0.037 0.000 0.819 40 A HN 0.342 nan 8.150 nan 0.000 0.442 41 E N 0.291 120.504 120.200 0.023 0.000 2.106 41 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 41 E C 1.948 178.555 176.600 0.013 0.000 0.984 41 E CA 1.406 57.816 56.400 0.016 0.000 0.806 41 E CB -0.439 29.268 29.700 0.013 0.000 0.750 41 E HN 0.459 nan 8.360 nan 0.000 0.458 42 A N 0.528 123.356 122.820 0.014 0.000 1.969 42 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 42 A C 2.372 179.964 177.584 0.013 0.000 1.169 42 A CA 1.696 53.740 52.037 0.012 0.000 0.635 42 A CB -0.770 18.239 19.000 0.015 0.000 0.810 42 A HN 0.354 nan 8.150 nan 0.000 0.445 43 A N 0.314 123.145 122.820 0.017 0.000 1.930 43 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 43 A C 1.867 179.459 177.584 0.013 0.000 1.175 43 A CA 1.743 53.790 52.037 0.017 0.000 0.627 43 A CB -0.684 18.328 19.000 0.020 0.000 0.815 43 A HN 0.693 nan 8.150 nan 0.000 0.443 44 N N -0.247 118.461 118.700 0.013 0.000 2.250 44 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 44 N C 1.900 177.415 175.510 0.007 0.000 1.017 44 N CA 1.315 54.371 53.050 0.010 0.000 0.866 44 N CB -0.031 38.463 38.487 0.011 0.000 0.985 44 N HN 0.601 nan 8.380 nan 0.000 0.429 45 S N -0.386 115.317 115.700 0.006 0.000 2.458 45 S HA -0.001 4.469 4.470 -0.000 0.000 0.223 45 S C 0.615 175.216 174.600 0.001 0.000 1.019 45 S CA 0.362 58.563 58.200 0.002 0.000 0.937 45 S CB 0.306 63.506 63.200 -0.001 0.000 0.788 45 S HN 0.149 nan 8.310 nan 0.000 0.511 46 D N 1.273 121.674 120.400 0.003 0.000 2.911 46 D HA -0.149 4.491 4.640 -0.000 0.000 0.227 46 D C -0.890 175.407 176.300 -0.005 0.000 1.164 46 D CA 1.243 55.244 54.000 0.002 0.000 0.782 46 D CB -1.517 39.284 40.800 0.003 0.000 1.094 46 D HN 0.646 nan 8.370 nan 0.000 0.425 47 D N -0.168 120.227 120.400 -0.008 0.000 2.344 47 D HA 0.214 4.854 4.640 -0.000 0.000 0.239 47 D C 1.198 177.484 176.300 -0.024 0.000 1.064 47 D CA -0.708 53.282 54.000 -0.016 0.000 0.829 47 D CB 1.016 41.807 40.800 -0.014 0.000 1.129 47 D HN 0.045 nan 8.370 nan 0.000 0.506 48 L N 4.685 125.886 121.223 -0.037 0.000 2.129 48 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 48 L C 1.939 178.775 176.870 -0.056 0.000 1.087 48 L CA 2.334 57.142 54.840 -0.054 0.000 0.757 48 L CB -0.523 41.489 42.059 -0.078 0.000 0.896 48 L HN 0.576 nan 8.230 nan 0.000 0.434 49 A N -1.456 121.334 122.820 -0.050 0.000 2.172 49 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 49 A C 1.688 179.247 177.584 -0.040 0.000 1.154 49 A CA 1.488 53.493 52.037 -0.053 0.000 0.701 49 A CB -0.594 18.379 19.000 -0.045 0.000 0.789 49 A HN 0.522 nan 8.150 nan 0.000 0.465 50 D N -1.159 119.225 120.400 -0.026 0.000 2.340 50 D HA 0.080 4.720 4.640 -0.000 0.000 0.220 50 D C 0.807 177.106 176.300 -0.003 0.000 1.039 50 D CA 0.773 54.766 54.000 -0.013 0.000 0.866 50 D CB 0.344 41.141 40.800 -0.006 0.000 0.913 50 D HN 0.374 nan 8.370 nan 0.000 0.523 51 T N -1.557 112.994 114.554 -0.005 0.000 2.773 51 T HA 0.288 4.637 4.350 -0.000 0.000 0.278 51 T C -1.490 173.233 174.700 0.039 0.000 1.011 51 T CA -0.653 61.464 62.100 0.029 0.000 1.014 51 T CB 0.927 69.818 68.868 0.038 0.000 1.293 51 T HN -0.178 nan 8.240 nan 0.000 0.554 52 Y N 2.276 122.558 120.300 -0.030 0.000 2.404 52 Y HA 0.362 4.912 4.550 -0.000 0.000 0.344 52 Y C 0.111 175.995 175.900 -0.027 0.000 0.970 52 Y CA -1.012 57.071 58.100 -0.028 0.000 1.180 52 Y CB 0.466 38.914 38.460 -0.021 0.000 1.138 52 Y HN 0.566 nan 8.280 nan 0.000 0.510 53 D N 4.765 125.100 120.400 -0.109 0.000 2.382 53 D HA -0.113 4.527 4.640 -0.000 0.000 0.259 53 D C 0.671 176.992 176.300 0.035 0.000 1.224 53 D CA 0.112 54.043 54.000 -0.114 0.000 0.894 53 D CB 0.377 41.061 40.800 -0.193 0.000 1.127 53 D HN 0.607 nan 8.370 nan 0.000 0.487 54 Y N 2.613 122.981 120.300 0.114 0.000 2.403 54 Y HA -0.068 4.483 4.550 0.001 0.000 0.291 54 Y C 1.724 177.678 175.900 0.090 0.000 1.143 54 Y CA 0.298 58.469 58.100 0.119 0.000 1.257 54 Y CB -0.953 37.545 38.460 0.064 0.000 0.984 54 Y HN 0.206 nan 8.280 nan 0.000 0.550 55 V N 1.240 121.166 119.914 0.020 0.000 2.270 55 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 55 V C 2.630 178.771 176.094 0.080 0.000 1.043 55 V CA 2.141 64.481 62.300 0.067 0.000 1.014 55 V CB -0.477 31.295 31.823 -0.085 0.000 0.645 55 V HN 0.333 nan 8.190 nan 0.000 0.447 56 R N -0.498 120.022 120.500 0.033 0.000 2.115 56 R HA -0.010 4.330 4.340 -0.000 0.000 0.230 56 R C 2.200 178.589 176.300 0.149 0.000 1.111 56 R CA 0.928 57.061 56.100 0.055 0.000 0.976 56 R CB -0.875 29.421 30.300 -0.006 0.000 0.870 56 R HN 0.442 nan 8.270 nan 0.000 0.445 57 L N 0.474 121.844 121.223 0.244 0.000 1.989 57 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 57 L C 2.226 179.211 176.870 0.192 0.000 1.071 57 L CA 1.879 56.918 54.840 0.332 0.000 0.749 57 L CB -0.507 41.777 42.059 0.375 0.000 0.890 57 L HN 0.159 nan 8.230 nan 0.000 0.431 58 A N -0.681 122.240 122.820 0.169 0.000 1.972 58 A HA -0.207 4.112 4.320 -0.000 0.000 0.219 58 A C 2.434 180.066 177.584 0.079 0.000 1.169 58 A CA 1.891 53.997 52.037 0.114 0.000 0.635 58 A CB -0.590 18.481 19.000 0.120 0.000 0.810 58 A HN 0.662 nan 8.150 nan 0.000 0.446 59 S N -0.650 115.092 115.700 0.072 0.000 2.395 59 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 59 S C 2.011 176.613 174.600 0.003 0.000 1.027 59 S CA 1.140 59.362 58.200 0.037 0.000 0.965 59 S CB -0.313 62.906 63.200 0.031 0.000 0.812 59 S HN 0.453 nan 8.310 nan 0.000 0.482 60 R N 1.872 122.363 120.500 -0.016 0.000 2.092 60 R HA 0.245 4.585 4.340 -0.000 0.000 0.231 60 R C 2.372 178.608 176.300 -0.107 0.000 1.119 60 R CA 1.401 57.426 56.100 -0.126 0.000 0.970 60 R CB -1.111 29.018 30.300 -0.285 0.000 0.864 60 R HN 0.517 nan 8.270 nan 0.000 0.440 61 A N 0.176 122.981 122.820 -0.024 0.000 1.902 61 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 61 A C 2.339 179.924 177.584 0.002 0.000 1.181 61 A CA 1.662 53.698 52.037 -0.001 0.000 0.623 61 A CB -1.001 18.025 19.000 0.044 0.000 0.818 61 A HN 0.461 nan 8.150 nan 0.000 0.443 62 A N -0.194 122.636 122.820 0.017 0.000 1.902 62 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 62 A C 1.902 179.496 177.584 0.016 0.000 1.181 62 A CA 1.727 53.782 52.037 0.030 0.000 0.623 62 A CB -0.596 18.427 19.000 0.039 0.000 0.818 62 A HN 0.628 nan 8.150 nan 0.000 0.443 63 E N -0.395 119.801 120.200 -0.006 0.000 2.070 63 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 63 E C 1.864 178.453 176.600 -0.018 0.000 1.004 63 E CA 1.514 57.905 56.400 -0.015 0.000 0.805 63 E CB -0.332 29.345 29.700 -0.038 0.000 0.744 63 E HN 0.715 nan 8.360 nan 0.000 0.451 64 I N 0.361 120.910 120.570 -0.036 0.000 2.226 64 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 64 I C 2.263 178.377 176.117 -0.005 0.000 1.100 64 I CA 0.778 62.059 61.300 -0.032 0.000 1.374 64 I CB -0.118 37.849 38.000 -0.054 0.000 1.057 64 I HN -0.002 nan 8.210 nan 0.000 0.413 65 V N 0.853 120.767 119.914 -0.000 0.000 2.427 65 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 65 V C 2.529 178.670 176.094 0.077 0.000 1.051 65 V CA 1.773 64.094 62.300 0.035 0.000 1.048 65 V CB -0.986 30.854 31.823 0.028 0.000 0.666 65 V HN 0.492 nan 8.190 nan 0.000 0.456 66 A N 0.190 123.032 122.820 0.037 0.000 2.168 66 A HA 0.270 4.589 4.320 -0.000 0.000 0.215 66 A C 1.608 179.180 177.584 -0.020 0.000 1.152 66 A CA 1.011 53.059 52.037 0.018 0.000 0.716 66 A CB -0.696 18.328 19.000 0.041 0.000 0.794 66 A HN 0.527 nan 8.150 nan 0.000 0.465 67 G N -0.276 108.518 108.800 -0.009 0.000 2.489 67 G HA2 0.435 4.395 3.960 -0.000 0.000 0.271 67 G HA3 0.435 4.395 3.960 -0.000 0.000 0.271 67 G C -2.552 172.321 174.900 -0.044 0.000 1.427 67 G CA -1.184 43.907 45.100 -0.016 0.000 1.057 67 G HN 0.174 nan 8.290 nan 0.000 0.532 68 P HA 0.163 nan 4.420 nan 0.000 0.262 68 P C -2.177 175.097 177.300 -0.044 0.000 1.182 68 P CA -0.531 62.545 63.100 -0.040 0.000 0.761 68 P CB 0.282 31.971 31.700 -0.017 0.000 0.795 69 P HA 0.123 nan 4.420 nan 0.000 0.271 69 P C -0.288 177.050 177.300 0.063 0.000 1.218 69 P CA 0.097 63.126 63.100 -0.117 0.000 0.780 69 P CB 0.891 32.486 31.700 -0.175 0.000 0.901 70 R N 1.882 122.542 120.500 0.266 0.000 2.691 70 R HA 0.356 4.696 4.340 -0.000 0.000 0.259 70 R C 1.135 177.465 176.300 0.051 0.000 1.048 70 R CA -0.846 55.308 56.100 0.091 0.000 1.086 70 R CB 0.811 31.111 30.300 0.001 0.000 1.166 70 R HN 0.384 nan 8.270 nan 0.000 0.526 71 K N 0.361 120.755 120.400 -0.010 0.000 2.044 71 K HA 0.112 4.432 4.320 -0.000 0.000 0.204 71 K C 0.533 177.117 176.600 -0.027 0.000 1.049 71 K CA 0.976 57.241 56.287 -0.036 0.000 0.945 71 K CB 0.056 32.512 32.500 -0.075 0.000 0.724 71 K HN 0.291 nan 8.250 nan 0.000 0.440 72 L N 1.574 122.772 121.223 -0.041 0.000 2.322 72 L HA 0.293 4.633 4.340 -0.000 0.000 0.279 72 L C 1.348 178.171 176.870 -0.078 0.000 1.036 72 L CA -0.507 54.307 54.840 -0.043 0.000 0.807 72 L CB 1.385 43.416 42.059 -0.047 0.000 1.226 72 L HN 0.119 nan 8.230 nan 0.000 0.433 73 I N -2.045 118.494 120.570 -0.053 0.000 2.614 73 I HA -0.127 4.043 4.170 -0.000 0.000 0.258 73 I C 1.553 177.607 176.117 -0.105 0.000 1.189 73 I CA 0.860 62.095 61.300 -0.109 0.000 1.462 73 I CB -0.239 37.765 38.000 0.006 0.000 1.092 73 I HN 0.658 nan 8.210 nan 0.000 0.442 74 E N 1.340 121.500 120.200 -0.067 0.000 2.097 74 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 74 E C 2.298 178.855 176.600 -0.072 0.000 1.000 74 E CA 2.275 58.639 56.400 -0.059 0.000 0.804 74 E CB -0.479 29.196 29.700 -0.042 0.000 0.740 74 E HN 0.580 nan 8.360 nan 0.000 0.454 75 T N -0.887 113.615 114.554 -0.088 0.000 3.043 75 T HA -0.013 4.336 4.350 -0.000 0.000 0.263 75 T C 1.760 176.392 174.700 -0.113 0.000 1.094 75 T CA 0.654 62.706 62.100 -0.081 0.000 1.127 75 T CB -0.107 68.722 68.868 -0.066 0.000 0.905 75 T HN -0.011 nan 8.240 nan 0.000 0.490 76 V N 1.437 121.234 119.914 -0.194 0.000 2.295 76 V HA 0.007 4.127 4.120 -0.000 0.000 0.246 76 V C 3.022 179.029 176.094 -0.144 0.000 1.049 76 V CA 2.007 64.156 62.300 -0.250 0.000 1.024 76 V CB -1.402 30.122 31.823 -0.499 0.000 0.648 76 V HN 0.621 nan 8.190 nan 0.000 0.447 77 G N -0.393 108.339 108.800 -0.114 0.000 2.440 77 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 77 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 77 G C 1.720 176.602 174.900 -0.030 0.000 1.154 77 G CA 1.063 46.127 45.100 -0.059 0.000 0.767 77 G HN 0.624 nan 8.290 nan 0.000 0.552 78 A N 0.404 123.203 122.820 -0.035 0.000 1.969 78 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 78 A C 2.118 179.702 177.584 -0.001 0.000 1.169 78 A CA 1.873 53.902 52.037 -0.013 0.000 0.635 78 A CB -0.316 18.674 19.000 -0.018 0.000 0.810 78 A HN 0.493 nan 8.150 nan 0.000 0.445 79 E N -0.077 120.114 120.200 -0.015 0.000 2.107 79 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 79 E C 1.779 178.405 176.600 0.042 0.000 0.982 79 E CA 0.991 57.395 56.400 0.006 0.000 0.809 79 E CB -0.186 29.503 29.700 -0.018 0.000 0.756 79 E HN 0.670 nan 8.360 nan 0.000 0.459 80 I N 1.012 121.598 120.570 0.027 0.000 2.252 80 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 80 I C 2.596 178.779 176.117 0.110 0.000 1.102 80 I CA 1.001 62.344 61.300 0.072 0.000 1.385 80 I CB -0.337 37.684 38.000 0.036 0.000 1.064 80 I HN 0.157 nan 8.210 nan 0.000 0.414 81 A N 0.626 123.483 122.820 0.062 0.000 1.902 81 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 81 A C 1.925 179.544 177.584 0.059 0.000 1.181 81 A CA 2.072 54.141 52.037 0.054 0.000 0.623 81 A CB -0.577 18.445 19.000 0.037 0.000 0.818 81 A HN 0.346 nan 8.150 nan 0.000 0.443 82 D N -1.531 118.907 120.400 0.063 0.000 2.178 82 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 82 D C 1.660 178.007 176.300 0.078 0.000 0.974 82 D CA 1.616 55.650 54.000 0.057 0.000 0.841 82 D CB -0.472 40.356 40.800 0.048 0.000 0.953 82 D HN 0.785 nan 8.370 nan 0.000 0.478 83 H N 0.560 119.653 119.070 0.038 0.000 2.326 83 H HA -0.038 4.518 4.556 -0.001 0.000 0.301 83 H C 1.831 177.218 175.328 0.098 0.000 1.081 83 H CA 1.397 57.480 56.048 0.059 0.000 1.334 83 H CB -0.233 29.563 29.762 0.057 0.000 1.385 83 H HN -0.103 nan 8.280 nan 0.000 0.504 84 V N 0.713 120.581 119.914 -0.075 0.000 2.490 84 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 84 V C 2.200 178.261 176.094 -0.055 0.000 1.061 84 V CA 1.652 63.892 62.300 -0.100 0.000 1.064 84 V CB -0.464 31.313 31.823 -0.078 0.000 0.670 84 V HN 0.516 nan 8.190 nan 0.000 0.461 85 M N -0.502 119.083 119.600 -0.026 0.000 2.630 85 M HA -0.042 4.438 4.480 -0.000 0.000 0.254 85 M C 1.475 177.772 176.300 -0.006 0.000 1.092 85 M CA 0.867 56.167 55.300 0.000 0.000 1.087 85 M CB -1.038 31.571 32.600 0.016 0.000 1.453 85 M HN 0.334 nan 8.290 nan 0.000 0.509 86 D N 0.712 121.087 120.400 -0.041 0.000 2.269 86 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 86 D C 0.530 176.816 176.300 -0.023 0.000 0.963 86 D CA 0.810 54.790 54.000 -0.034 0.000 0.864 86 D CB -0.010 40.758 40.800 -0.053 0.000 0.936 86 D HN 0.282 nan 8.370 nan 0.000 0.505 87 D N 0.895 121.293 120.400 -0.003 0.000 2.352 87 D HA -0.033 4.607 4.640 -0.000 0.000 0.245 87 D C 1.175 177.494 176.300 0.031 0.000 1.224 87 D CA -0.125 53.893 54.000 0.030 0.000 0.879 87 D CB 1.237 42.117 40.800 0.134 0.000 1.057 87 D HN -0.185 nan 8.370 nan 0.000 0.491 88 Q N 3.684 123.490 119.800 0.011 0.000 2.268 88 Q HA -0.209 4.131 4.340 -0.000 0.000 0.210 88 Q C 1.522 177.523 176.000 0.002 0.000 0.988 88 Q CA 1.632 57.441 55.803 0.010 0.000 0.883 88 Q CB 0.095 28.837 28.738 0.006 0.000 0.911 88 Q HN 0.452 nan 8.270 nan 0.000 0.430 89 R N -1.256 119.240 120.500 -0.006 0.000 2.235 89 R HA 0.064 4.404 4.340 -0.000 0.000 0.213 89 R C -0.165 176.057 176.300 -0.130 0.000 1.059 89 R CA 0.250 56.318 56.100 -0.053 0.000 0.997 89 R CB 0.296 30.585 30.300 -0.019 0.000 0.884 89 R HN 0.021 nan 8.270 nan 0.000 0.462 90 V N 0.884 120.770 119.914 -0.046 0.000 2.488 90 V HA 0.003 4.123 4.120 -0.000 0.000 0.277 90 V C 0.852 176.945 176.094 -0.001 0.000 1.046 90 V CA -0.007 62.264 62.300 -0.049 0.000 0.986 90 V CB 1.277 33.099 31.823 -0.003 0.000 0.989 90 V HN 0.295 nan 8.190 nan 0.000 0.475 91 H N 2.867 121.992 119.070 0.093 0.000 2.384 91 H HA 0.477 5.033 4.556 -0.001 0.000 0.300 91 H C 0.786 176.144 175.328 0.051 0.000 1.057 91 H CA 0.744 56.831 56.048 0.066 0.000 1.370 91 H CB 0.525 30.330 29.762 0.073 0.000 1.417 91 H HN 0.750 nan 8.280 nan 0.000 0.527 92 A N 0.117 123.090 122.820 0.255 0.000 2.586 92 A HA 0.564 4.884 4.320 -0.000 0.000 0.290 92 A C -1.814 175.988 177.584 0.364 0.000 1.086 92 A CA -0.425 51.729 52.037 0.195 0.000 0.665 92 A CB 1.437 20.433 19.000 -0.007 0.000 1.279 92 A HN 0.050 nan 8.150 nan 0.000 0.423 93 V N -0.177 119.917 119.914 0.301 0.000 3.012 93 V HA 0.737 4.857 4.120 -0.000 0.000 0.307 93 V C -1.478 174.807 176.094 0.317 0.000 1.166 93 V CA -0.356 62.126 62.300 0.303 0.000 0.974 93 V CB 2.108 33.988 31.823 0.095 0.000 1.040 93 V HN 0.977 nan 8.190 nan 0.000 0.428 94 E N 3.171 123.559 120.200 0.313 0.000 2.234 94 E HA 0.641 4.991 4.350 -0.000 0.000 0.266 94 E C -1.723 174.930 176.600 0.089 0.000 0.877 94 E CA -0.626 55.902 56.400 0.214 0.000 0.758 94 E CB 2.524 32.412 29.700 0.314 0.000 1.170 94 E HN 0.511 nan 8.360 nan 0.000 0.415 95 V N 2.154 122.101 119.914 0.056 0.000 2.407 95 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 95 V C -0.347 175.749 176.094 0.004 0.000 1.018 95 V CA -0.698 61.618 62.300 0.027 0.000 0.842 95 V CB 1.398 33.233 31.823 0.020 0.000 0.996 95 V HN 0.747 nan 8.190 nan 0.000 0.426 96 A N 5.145 127.965 122.820 -0.001 0.000 2.260 96 A HA 0.761 5.080 4.320 -0.000 0.000 0.308 96 A C -0.486 177.060 177.584 -0.064 0.000 1.254 96 A CA -0.418 51.566 52.037 -0.088 0.000 0.874 96 A CB 0.901 19.823 19.000 -0.131 0.000 1.153 96 A HN 0.678 nan 8.150 nan 0.000 0.527 97 V N 5.495 125.349 119.914 -0.101 0.000 2.328 97 V HA 0.277 4.397 4.120 -0.000 0.000 0.278 97 V C -0.180 175.911 176.094 -0.005 0.000 1.021 97 V CA -0.473 61.832 62.300 0.008 0.000 0.838 97 V CB 0.502 32.320 31.823 -0.008 0.000 0.999 97 V HN 0.890 nan 8.190 nan 0.000 0.447 98 H N 4.167 123.314 119.070 0.129 0.000 2.463 98 H HA 0.441 4.997 4.556 0.000 0.000 0.332 98 H C -0.381 175.022 175.328 0.124 0.000 1.127 98 H CA -0.707 55.410 56.048 0.114 0.000 1.238 98 H CB 2.390 32.198 29.762 0.076 0.000 1.478 98 H HN 0.459 nan 8.280 nan 0.000 0.499 99 K N 3.885 124.405 120.400 0.200 0.000 2.682 99 K HA 0.177 4.497 4.320 -0.000 0.000 0.189 99 K C -2.005 174.643 176.600 0.080 0.000 1.062 99 K CA -1.789 54.521 56.287 0.037 0.000 0.997 99 K CB 0.757 33.308 32.500 0.086 0.000 1.405 99 K HN 0.410 nan 8.250 nan 0.000 0.588 100 P HA -0.108 nan 4.420 nan 0.000 0.233 100 P C 0.051 177.305 177.300 -0.078 0.000 1.167 100 P CA 0.765 63.868 63.100 0.005 0.000 0.770 100 P CB 0.372 32.041 31.700 -0.051 0.000 0.837 101 Q N -0.446 119.314 119.800 -0.066 0.000 2.188 101 Q HA 0.351 4.691 4.340 -0.000 0.000 0.212 101 Q C 0.388 176.419 176.000 0.051 0.000 0.846 101 Q CA -0.554 55.219 55.803 -0.050 0.000 0.989 101 Q CB 0.521 29.207 28.738 -0.087 0.000 1.114 101 Q HN 0.105 nan 8.270 nan 0.000 0.488 102 A N 3.399 126.319 122.820 0.167 0.000 2.567 102 A HA 0.078 4.398 4.320 -0.000 0.000 0.240 102 A C -1.916 175.803 177.584 0.224 0.000 1.053 102 A CA -0.651 51.497 52.037 0.185 0.000 0.755 102 A CB -0.202 18.919 19.000 0.201 0.000 0.978 102 A HN 0.078 nan 8.150 nan 0.000 0.507 103 P HA 0.264 nan 4.420 nan 0.000 0.238 103 P C -0.568 176.825 177.300 0.155 0.000 1.794 103 P CA 0.278 63.479 63.100 0.169 0.000 1.088 103 P CB -0.673 31.148 31.700 0.202 0.000 1.923 104 I N -0.433 120.235 120.570 0.162 0.000 2.693 104 I HA 0.553 4.723 4.170 -0.000 0.000 0.303 104 I C -1.582 174.605 176.117 0.116 0.000 1.025 104 I CA -3.252 58.102 61.300 0.090 0.000 1.086 104 I CB 1.976 39.958 38.000 -0.031 0.000 1.268 104 I HN -0.245 nan 8.210 nan 0.000 0.440 105 P HA -0.027 nan 4.420 nan 0.000 0.222 105 P C 0.084 177.436 177.300 0.088 0.000 1.147 105 P CA 1.088 64.226 63.100 0.063 0.000 0.790 105 P CB 0.106 31.823 31.700 0.029 0.000 0.780 106 Q N -0.411 119.449 119.800 0.100 0.000 2.382 106 Q HA 0.281 4.620 4.340 -0.000 0.000 0.229 106 Q C 0.033 176.199 176.000 0.276 0.000 1.006 106 Q CA 0.522 56.405 55.803 0.132 0.000 0.916 106 Q CB -0.009 28.768 28.738 0.065 0.000 1.235 106 Q HN -0.092 nan 8.270 nan 0.000 0.512 107 T N 2.966 117.651 114.554 0.218 0.000 2.744 107 T HA 0.625 4.975 4.350 -0.000 0.000 0.291 107 T C -0.940 173.919 174.700 0.264 0.000 0.957 107 T CA -0.358 61.853 62.100 0.184 0.000 1.002 107 T CB -0.313 68.599 68.868 0.074 0.000 0.919 107 T HN 0.444 nan 8.240 nan 0.000 0.468 108 F N 0.397 120.352 119.950 0.009 0.000 2.654 108 F HA 0.555 5.082 4.527 0.000 0.000 0.308 108 F C -0.037 175.769 175.800 0.011 0.000 1.108 108 F CA -1.175 56.831 58.000 0.012 0.000 0.957 108 F CB 1.077 40.087 39.000 0.016 0.000 1.309 108 F HN 0.219 nan 8.300 nan 0.000 0.446 109 D N 0.356 120.732 120.400 -0.039 0.000 2.137 109 D HA 0.049 4.689 4.640 -0.000 0.000 0.202 109 D C -0.381 175.850 176.300 -0.114 0.000 0.970 109 D CA 1.775 55.696 54.000 -0.132 0.000 0.837 109 D CB 0.203 40.991 40.800 -0.019 0.000 0.981 109 D HN 0.685 nan 8.370 nan 0.000 0.475 110 D N -1.169 119.341 120.400 0.183 0.000 2.654 110 D HA 0.359 4.999 4.640 -0.000 0.000 0.231 110 D C -1.836 174.730 176.300 0.443 0.000 1.239 110 D CA -0.600 53.568 54.000 0.280 0.000 0.790 110 D CB 2.449 43.369 40.800 0.199 0.000 1.480 110 D HN -0.233 nan 8.370 nan 0.000 0.442 111 V N 1.183 121.324 119.914 0.377 0.000 2.841 111 V HA 0.994 5.114 4.120 -0.000 0.000 0.310 111 V C -1.301 174.873 176.094 0.135 0.000 1.090 111 V CA 0.064 62.477 62.300 0.188 0.000 0.930 111 V CB 1.414 33.275 31.823 0.063 0.000 1.014 111 V HN 0.909 nan 8.190 nan 0.000 0.425 112 A N 4.336 127.177 122.820 0.037 0.000 2.610 112 A HA 0.910 5.230 4.320 -0.000 0.000 0.291 112 A C -1.126 176.416 177.584 -0.070 0.000 1.086 112 A CA -0.010 51.985 52.037 -0.070 0.000 0.677 112 A CB 1.933 20.739 19.000 -0.325 0.000 1.278 112 A HN 1.966 nan 8.150 nan 0.000 0.414 113 V N -1.378 118.483 119.914 -0.088 0.000 2.864 113 V HA 0.920 5.040 4.120 -0.000 0.000 0.314 113 V C -0.744 175.300 176.094 -0.083 0.000 1.073 113 V CA -0.779 61.482 62.300 -0.065 0.000 0.956 113 V CB 1.465 33.263 31.823 -0.042 0.000 1.023 113 V HN 0.939 nan 8.190 nan 0.000 0.435 114 V N 4.912 124.795 119.914 -0.052 0.000 2.487 114 V HA 0.546 4.666 4.120 -0.000 0.000 0.298 114 V C -0.371 175.717 176.094 -0.011 0.000 1.028 114 V CA -0.434 61.846 62.300 -0.034 0.000 0.860 114 V CB 1.466 33.282 31.823 -0.013 0.000 0.991 114 V HN 0.759 nan 8.190 nan 0.000 0.427 115 I N 4.723 125.292 120.570 -0.002 0.000 2.377 115 I HA 0.556 4.726 4.170 -0.000 0.000 0.293 115 I C 0.083 176.217 176.117 0.028 0.000 0.987 115 I CA -0.432 60.871 61.300 0.004 0.000 1.185 115 I CB 1.694 39.691 38.000 -0.005 0.000 1.341 115 I HN 0.673 nan 8.210 nan 0.000 0.455 116 R N 5.989 126.503 120.500 0.023 0.000 2.562 116 R HA 0.602 4.942 4.340 -0.000 0.000 0.298 116 R C -0.918 175.394 176.300 0.020 0.000 0.961 116 R CA -0.642 55.479 56.100 0.035 0.000 0.881 116 R CB 1.625 31.932 30.300 0.012 0.000 1.159 116 R HN 0.532 nan 8.270 nan 0.000 0.450 117 R N 1.508 122.030 120.500 0.035 0.000 2.803 117 R HA 0.516 4.855 4.340 -0.000 0.000 0.276 117 R C -1.077 175.234 176.300 0.018 0.000 0.978 117 R CA -0.779 55.334 56.100 0.022 0.000 0.939 117 R CB 2.302 32.620 30.300 0.030 0.000 1.179 117 R HN 0.924 nan 8.270 nan 0.000 0.472 118 S N 0.656 116.358 115.700 0.003 0.000 2.651 118 S HA 0.592 5.062 4.470 -0.000 0.000 0.279 118 S C -0.175 174.433 174.600 0.013 0.000 1.148 118 S CA -1.178 57.024 58.200 0.003 0.000 0.837 118 S CB 2.207 65.382 63.200 -0.041 0.000 1.138 118 S HN 0.326 nan 8.310 nan 0.000 0.478 119 R N 0.000 120.517 120.500 0.029 0.000 2.786 119 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 119 R CA 0.000 56.118 56.100 0.029 0.000 0.921 119 R CB 0.000 30.334 30.300 0.056 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535