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 1b9l_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQPAAIIRIK NLRLRTFIGI KEEEINNRQD IVINVTIHYP ADKARTSEDI DATA SEQUENCE NDALNYRTVT KNIIQHVENN RFSLLEKLTQ DVLDIAREHH WVTYAEVEID DATA SEQUENCE KLHALRYADS VSMTLSWQR 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 0.000 177.567 177.584 -0.028 0.000 1.274 2 A CA 0.000 52.020 52.037 -0.027 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 Q N 0.158 119.938 119.800 -0.034 0.000 3.891 3 Q HA 0.418 4.757 4.340 -0.000 0.000 0.190 3 Q C -2.576 173.399 176.000 -0.042 0.000 0.886 3 Q CA -0.944 54.840 55.803 -0.032 0.000 0.747 3 Q CB 0.791 29.511 28.738 -0.029 0.000 1.476 3 Q HN 0.484 nan 8.270 nan 0.000 0.452 4 P HA -0.030 nan 4.420 nan 0.000 0.157 4 P C -1.273 175.990 177.300 -0.062 0.000 1.179 4 P CA 0.684 63.749 63.100 -0.059 0.000 0.933 4 P CB -0.202 31.468 31.700 -0.050 0.000 1.577 5 A N 1.003 123.777 122.820 -0.076 0.000 2.442 5 A HA 0.671 4.991 4.320 -0.000 0.000 0.284 5 A C -0.364 177.128 177.584 -0.153 0.000 1.058 5 A CA -0.525 51.469 52.037 -0.071 0.000 0.738 5 A CB 1.290 20.304 19.000 0.023 0.000 1.242 5 A HN 0.258 nan 8.150 nan 0.000 0.421 6 A N 2.851 125.515 122.820 -0.261 0.000 2.301 6 A HA 0.743 5.063 4.320 -0.000 0.000 0.298 6 A C -0.328 177.175 177.584 -0.135 0.000 1.185 6 A CA -0.264 51.602 52.037 -0.285 0.000 0.830 6 A CB 0.034 18.682 19.000 -0.587 0.000 1.112 6 A HN 0.776 nan 8.150 nan 0.000 0.508 7 I N 3.454 123.960 120.570 -0.107 0.000 2.355 7 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 7 I C -0.563 175.579 176.117 0.041 0.000 0.999 7 I CA -0.119 61.123 61.300 -0.097 0.000 1.163 7 I CB 1.346 39.200 38.000 -0.244 0.000 1.316 7 I HN 0.497 nan 8.210 nan 0.000 0.454 8 I N 6.470 127.121 120.570 0.135 0.000 2.359 8 I HA 0.437 4.607 4.170 -0.000 0.000 0.294 8 I C -0.005 176.137 176.117 0.042 0.000 0.987 8 I CA -0.550 60.806 61.300 0.093 0.000 1.225 8 I CB 1.328 39.411 38.000 0.138 0.000 1.366 8 I HN 0.496 nan 8.210 nan 0.000 0.466 9 R N 6.372 126.860 120.500 -0.019 0.000 2.513 9 R HA 0.600 4.940 4.340 -0.000 0.000 0.301 9 R C -1.089 175.168 176.300 -0.071 0.000 0.968 9 R CA -0.707 55.381 56.100 -0.021 0.000 0.872 9 R CB 2.244 32.537 30.300 -0.012 0.000 1.177 9 R HN 0.540 nan 8.270 nan 0.000 0.444 10 I N 3.866 124.405 120.570 -0.052 0.000 2.306 10 I HA 0.225 4.394 4.170 -0.000 0.000 0.288 10 I C -0.151 175.940 176.117 -0.044 0.000 1.036 10 I CA -0.413 60.847 61.300 -0.067 0.000 1.221 10 I CB 1.105 39.080 38.000 -0.042 0.000 1.385 10 I HN 0.305 nan 8.210 nan 0.000 0.472 11 K N 5.617 125.987 120.400 -0.050 0.000 2.227 11 K HA 0.318 4.637 4.320 -0.000 0.000 0.280 11 K C -0.045 176.537 176.600 -0.030 0.000 1.041 11 K CA -0.490 55.777 56.287 -0.035 0.000 0.905 11 K CB 0.558 33.036 32.500 -0.036 0.000 1.068 11 K HN 0.507 nan 8.250 nan 0.000 0.470 12 N N 1.662 120.347 118.700 -0.026 0.000 2.686 12 N HA -0.231 4.509 4.740 -0.000 0.000 0.261 12 N C -0.930 174.565 175.510 -0.025 0.000 1.001 12 N CA -0.123 52.912 53.050 -0.025 0.000 0.764 12 N CB -0.767 37.706 38.487 -0.023 0.000 0.898 12 N HN 0.321 nan 8.380 nan 0.000 0.544 13 L N 1.251 122.459 121.223 -0.025 0.000 2.485 13 L HA 0.135 4.474 4.340 -0.000 0.000 0.279 13 L C 0.331 177.186 176.870 -0.025 0.000 1.124 13 L CA 0.215 55.043 54.840 -0.021 0.000 0.888 13 L CB 0.250 42.298 42.059 -0.019 0.000 1.217 13 L HN 0.098 nan 8.230 nan 0.000 0.464 14 R N 5.387 125.874 120.500 -0.023 0.000 2.202 14 R HA 0.571 4.911 4.340 -0.000 0.000 0.334 14 R C -1.089 175.195 176.300 -0.026 0.000 1.036 14 R CA -0.652 55.432 56.100 -0.027 0.000 0.878 14 R CB 0.735 31.022 30.300 -0.023 0.000 1.067 14 R HN 0.435 nan 8.270 nan 0.000 0.457 15 L N 1.892 123.094 121.223 -0.034 0.000 2.341 15 L HA 0.545 4.885 4.340 -0.000 0.000 0.254 15 L C -0.231 176.608 176.870 -0.052 0.000 1.040 15 L CA -0.788 54.031 54.840 -0.036 0.000 0.837 15 L CB 1.995 44.036 42.059 -0.030 0.000 1.425 15 L HN 0.470 nan 8.230 nan 0.000 0.414 16 R N -0.280 120.182 120.500 -0.063 0.000 2.621 16 R HA 0.800 5.139 4.340 -0.000 0.000 0.292 16 R C -1.015 175.204 176.300 -0.135 0.000 0.969 16 R CA -0.527 55.511 56.100 -0.102 0.000 0.887 16 R CB 2.268 32.499 30.300 -0.115 0.000 1.180 16 R HN 0.698 nan 8.270 nan 0.000 0.450 17 T N 1.291 115.741 114.554 -0.173 0.000 2.665 17 T HA 0.491 4.840 4.350 -0.000 0.000 0.303 17 T C -1.668 172.890 174.700 -0.237 0.000 1.334 17 T CA -0.599 61.398 62.100 -0.172 0.000 1.011 17 T CB 0.684 69.596 68.868 0.073 0.000 1.573 17 T HN 0.269 nan 8.240 nan 0.000 0.492 18 F N 1.910 121.935 119.950 0.125 0.000 2.405 18 F HA 0.684 5.211 4.527 -0.000 0.000 0.355 18 F C 0.254 176.150 175.800 0.160 0.000 1.121 18 F CA -0.615 57.447 58.000 0.103 0.000 1.112 18 F CB 0.871 39.908 39.000 0.061 0.000 1.126 18 F HN 0.243 nan 8.300 nan 0.000 0.481 19 I N 3.023 123.745 120.570 0.254 0.000 2.512 19 I HA 0.760 4.930 4.170 -0.000 0.000 0.287 19 I C 0.061 176.263 176.117 0.141 0.000 1.069 19 I CA -0.544 60.873 61.300 0.195 0.000 1.056 19 I CB 1.695 39.757 38.000 0.104 0.000 1.229 19 I HN 0.777 nan 8.210 nan 0.000 0.429 20 G N 5.723 114.601 108.800 0.131 0.000 2.347 20 G HA2 0.069 4.029 3.960 -0.000 0.000 0.341 20 G HA3 0.069 4.029 3.960 -0.000 0.000 0.341 20 G C -0.320 174.624 174.900 0.074 0.000 1.287 20 G CA -0.231 44.922 45.100 0.088 0.000 0.984 20 G HN 0.607 nan 8.290 nan 0.000 0.526 21 I N -2.842 117.758 120.570 0.050 0.000 4.592 21 I HA 0.397 4.567 4.170 -0.000 0.000 0.329 21 I C 0.586 176.718 176.117 0.025 0.000 1.309 21 I CA 0.194 61.513 61.300 0.032 0.000 1.243 21 I CB -0.472 37.543 38.000 0.024 0.000 1.241 21 I HN 0.369 nan 8.210 nan 0.000 0.434 22 K N 2.614 123.033 120.400 0.031 0.000 2.355 22 K HA 0.095 4.414 4.320 -0.000 0.000 0.270 22 K C 0.981 177.599 176.600 0.029 0.000 1.003 22 K CA -0.316 55.986 56.287 0.025 0.000 0.957 22 K CB 1.428 33.942 32.500 0.024 0.000 0.939 22 K HN 0.022 nan 8.250 nan 0.000 0.482 23 E N 2.189 122.401 120.200 0.020 0.000 2.095 23 E HA -0.328 4.022 4.350 -0.000 0.000 0.212 23 E C 1.718 178.340 176.600 0.037 0.000 1.044 23 E CA 1.814 58.226 56.400 0.021 0.000 0.857 23 E CB 0.010 29.719 29.700 0.014 0.000 0.764 23 E HN 0.683 nan 8.360 nan 0.000 0.462 24 E N 0.554 120.777 120.200 0.038 0.000 2.058 24 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 24 E C 1.968 178.614 176.600 0.078 0.000 0.997 24 E CA 1.216 57.646 56.400 0.049 0.000 0.801 24 E CB 0.030 29.750 29.700 0.034 0.000 0.746 24 E HN 0.311 nan 8.360 nan 0.000 0.450 25 E N 0.398 120.645 120.200 0.078 0.000 2.110 25 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 25 E C 2.298 179.015 176.600 0.194 0.000 0.988 25 E CA 1.437 57.903 56.400 0.110 0.000 0.804 25 E CB -0.296 29.457 29.700 0.088 0.000 0.745 25 E HN 0.569 nan 8.360 nan 0.000 0.458 26 I N -1.505 119.152 120.570 0.146 0.000 2.876 26 I HA -0.019 4.150 4.170 -0.000 0.000 0.264 26 I C 1.591 177.797 176.117 0.148 0.000 1.204 26 I CA 0.718 62.093 61.300 0.125 0.000 1.485 26 I CB -0.038 37.962 38.000 -0.000 0.000 1.103 26 I HN -0.103 nan 8.210 nan 0.000 0.446 27 N N 1.651 120.450 118.700 0.165 0.000 2.395 27 N HA 0.055 4.795 4.740 -0.000 0.000 0.175 27 N C -0.326 175.349 175.510 0.275 0.000 1.029 27 N CA 0.481 53.632 53.050 0.169 0.000 0.897 27 N CB 0.035 38.574 38.487 0.087 0.000 0.991 27 N HN 0.551 nan 8.380 nan 0.000 0.441 28 N N 0.146 118.988 118.700 0.237 0.000 2.296 28 N HA 0.298 5.037 4.740 -0.000 0.000 0.294 28 N C -0.883 174.607 175.510 -0.033 0.000 1.033 28 N CA -0.594 52.524 53.050 0.114 0.000 0.839 28 N CB 2.055 40.572 38.487 0.050 0.000 1.395 28 N HN -0.077 nan 8.380 nan 0.000 0.479 29 R N 1.409 121.705 120.500 -0.340 0.000 2.594 29 R HA 0.184 4.523 4.340 -0.000 0.000 0.272 29 R C -0.251 175.914 176.300 -0.226 0.000 1.074 29 R CA -0.044 55.713 56.100 -0.572 0.000 1.105 29 R CB 0.454 30.325 30.300 -0.715 0.000 1.008 29 R HN 0.496 nan 8.270 nan 0.000 0.472 30 Q N 0.384 120.087 119.800 -0.162 0.000 2.378 30 Q HA 0.260 4.600 4.340 -0.000 0.000 0.276 30 Q C -0.988 174.965 176.000 -0.079 0.000 1.083 30 Q CA -0.832 54.926 55.803 -0.076 0.000 0.856 30 Q CB 1.850 30.569 28.738 -0.031 0.000 1.383 30 Q HN 0.436 nan 8.270 nan 0.000 0.458 31 D N 1.639 122.009 120.400 -0.049 0.000 2.225 31 D HA 0.399 5.038 4.640 -0.000 0.000 0.248 31 D C -0.515 175.749 176.300 -0.060 0.000 1.096 31 D CA 0.003 53.972 54.000 -0.051 0.000 0.863 31 D CB 0.999 41.780 40.800 -0.031 0.000 1.156 31 D HN 0.421 nan 8.370 nan 0.000 0.450 32 I N -1.685 118.847 120.570 -0.064 0.000 2.865 32 I HA 0.592 4.762 4.170 -0.000 0.000 0.302 32 I C -1.139 174.940 176.117 -0.063 0.000 1.140 32 I CA -1.054 60.205 61.300 -0.069 0.000 1.021 32 I CB 2.223 40.177 38.000 -0.076 0.000 1.233 32 I HN -0.074 nan 8.210 nan 0.000 0.427 33 V N 5.513 125.390 119.914 -0.062 0.000 2.487 33 V HA 0.523 4.643 4.120 -0.000 0.000 0.298 33 V C -0.078 175.986 176.094 -0.049 0.000 1.028 33 V CA -0.395 61.874 62.300 -0.052 0.000 0.860 33 V CB 1.828 33.621 31.823 -0.050 0.000 0.991 33 V HN 0.545 nan 8.190 nan 0.000 0.427 34 I N 4.122 124.666 120.570 -0.044 0.000 2.441 34 I HA 0.488 4.657 4.170 -0.000 0.000 0.295 34 I C -0.452 175.647 176.117 -0.031 0.000 0.994 34 I CA -0.441 60.834 61.300 -0.042 0.000 1.144 34 I CB 1.942 39.915 38.000 -0.044 0.000 1.314 34 I HN 0.615 nan 8.210 nan 0.000 0.445 35 N N 4.156 122.840 118.700 -0.026 0.000 2.296 35 N HA 0.604 5.343 4.740 -0.000 0.000 0.294 35 N C -1.438 174.065 175.510 -0.012 0.000 1.033 35 N CA -0.427 52.613 53.050 -0.017 0.000 0.839 35 N CB 2.688 41.169 38.487 -0.009 0.000 1.395 35 N HN 0.166 nan 8.380 nan 0.000 0.479 36 V N 1.320 121.230 119.914 -0.008 0.000 2.588 36 V HA 0.566 4.685 4.120 -0.000 0.000 0.304 36 V C -0.494 175.615 176.094 0.024 0.000 1.042 36 V CA -0.537 61.761 62.300 -0.003 0.000 0.877 36 V CB 1.957 33.772 31.823 -0.013 0.000 0.996 36 V HN 0.644 nan 8.190 nan 0.000 0.425 37 T N 6.124 120.708 114.554 0.051 0.000 2.812 37 T HA 0.714 5.064 4.350 -0.000 0.000 0.282 37 T C -0.548 174.254 174.700 0.170 0.000 0.990 37 T CA -0.164 62.014 62.100 0.129 0.000 0.960 37 T CB 0.985 69.971 68.868 0.196 0.000 0.948 37 T HN 0.414 nan 8.240 nan 0.000 0.438 38 I N 3.223 123.934 120.570 0.234 0.000 2.499 38 I HA 0.358 4.527 4.170 -0.000 0.000 0.288 38 I C -0.085 176.309 176.117 0.462 0.000 1.048 38 I CA -0.817 60.652 61.300 0.281 0.000 1.062 38 I CB 1.761 39.849 38.000 0.147 0.000 1.238 38 I HN 0.584 nan 8.210 nan 0.000 0.426 39 H N 5.759 125.027 119.070 0.330 0.000 2.502 39 H HA 0.602 5.158 4.556 -0.000 0.000 0.338 39 H C -1.418 174.190 175.328 0.467 0.000 1.155 39 H CA -0.655 55.611 56.048 0.364 0.000 1.237 39 H CB 2.325 32.288 29.762 0.335 0.000 1.534 39 H HN 0.555 nan 8.280 nan 0.000 0.523 40 Y N -1.672 118.786 120.300 0.262 0.000 2.604 40 Y HA 0.300 4.850 4.550 -0.001 0.000 0.331 40 Y C -3.399 172.570 175.900 0.116 0.000 1.158 40 Y CA -3.291 54.940 58.100 0.219 0.000 1.056 40 Y CB 0.070 38.694 38.460 0.274 0.000 1.330 40 Y HN 0.335 nan 8.280 nan 0.000 0.457 41 P HA 0.053 nan 4.420 nan 0.000 0.257 41 P C 0.429 177.539 177.300 -0.316 0.000 1.162 41 P CA 1.542 64.558 63.100 -0.140 0.000 0.762 41 P CB 0.773 32.399 31.700 -0.123 0.000 0.753 42 A N 5.056 127.725 122.820 -0.252 0.000 1.940 42 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 42 A C 1.813 179.283 177.584 -0.191 0.000 1.176 42 A CA 1.893 53.781 52.037 -0.249 0.000 0.631 42 A CB -0.893 18.011 19.000 -0.160 0.000 0.814 42 A HN 0.626 nan 8.150 nan 0.000 0.446 43 D N 0.107 120.414 120.400 -0.155 0.000 2.117 43 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 43 D C 1.591 177.810 176.300 -0.135 0.000 0.987 43 D CA 1.437 55.365 54.000 -0.120 0.000 0.829 43 D CB -0.450 40.289 40.800 -0.101 0.000 0.961 43 D HN 0.479 nan 8.370 nan 0.000 0.460 44 K N 0.864 121.137 120.400 -0.212 0.000 2.211 44 K HA 0.023 4.342 4.320 -0.000 0.000 0.203 44 K C 2.376 178.920 176.600 -0.094 0.000 1.050 44 K CA 0.814 56.935 56.287 -0.276 0.000 0.945 44 K CB -0.095 32.001 32.500 -0.675 0.000 0.732 44 K HN 0.133 nan 8.250 nan 0.000 0.451 45 A N 1.609 124.376 122.820 -0.088 0.000 1.917 45 A HA -0.189 4.130 4.320 -0.000 0.000 0.219 45 A C 1.952 179.584 177.584 0.080 0.000 1.182 45 A CA 1.428 53.486 52.037 0.035 0.000 0.633 45 A CB -0.354 18.551 19.000 -0.158 0.000 0.819 45 A HN 0.128 nan 8.150 nan 0.000 0.448 46 R N -0.310 120.200 120.500 0.017 0.000 2.346 46 R HA 0.066 4.406 4.340 -0.000 0.000 0.208 46 R C 0.235 176.566 176.300 0.053 0.000 1.052 46 R CA 1.137 57.256 56.100 0.031 0.000 1.116 46 R CB -0.340 29.961 30.300 0.002 0.000 1.003 46 R HN 0.511 nan 8.270 nan 0.000 0.482 47 T N -2.838 111.769 114.554 0.089 0.000 3.058 47 T HA 0.043 4.393 4.350 -0.000 0.000 0.278 47 T C 1.033 175.835 174.700 0.170 0.000 0.974 47 T CA -0.161 62.004 62.100 0.109 0.000 0.893 47 T CB 0.642 69.562 68.868 0.087 0.000 1.138 47 T HN 0.016 nan 8.240 nan 0.000 0.529 48 S N 2.134 117.955 115.700 0.203 0.000 2.595 48 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 48 S C 2.037 176.696 174.600 0.097 0.000 0.974 48 S CA 0.922 59.233 58.200 0.185 0.000 0.942 48 S CB -0.110 63.198 63.200 0.180 0.000 0.766 48 S HN 0.690 nan 8.310 nan 0.000 0.536 49 E N -0.492 119.759 120.200 0.084 0.000 2.389 49 E HA 0.007 4.356 4.350 -0.000 0.000 0.199 49 E C 1.151 177.782 176.600 0.052 0.000 0.978 49 E CA 0.320 56.752 56.400 0.053 0.000 0.912 49 E CB -0.376 29.351 29.700 0.045 0.000 0.907 49 E HN 0.354 nan 8.360 nan 0.000 0.494 50 D N 1.743 122.183 120.400 0.068 0.000 2.201 50 D HA 0.078 4.717 4.640 -0.000 0.000 0.209 50 D C 1.297 177.642 176.300 0.075 0.000 0.961 50 D CA 0.431 54.469 54.000 0.063 0.000 0.861 50 D CB 0.314 41.152 40.800 0.063 0.000 0.997 50 D HN 0.329 nan 8.370 nan 0.000 0.486 51 I N -0.609 120.027 120.570 0.109 0.000 2.664 51 I HA 0.328 4.498 4.170 -0.000 0.000 0.308 51 I C 0.608 176.784 176.117 0.099 0.000 0.984 51 I CA -0.675 60.702 61.300 0.129 0.000 1.213 51 I CB 1.520 39.649 38.000 0.215 0.000 1.379 51 I HN -0.163 nan 8.210 nan 0.000 0.501 52 N N 1.503 120.251 118.700 0.079 0.000 2.200 52 N HA 0.010 4.750 4.740 -0.000 0.000 0.224 52 N C 0.032 175.549 175.510 0.012 0.000 1.179 52 N CA -0.098 52.969 53.050 0.028 0.000 0.877 52 N CB 0.362 38.858 38.487 0.016 0.000 1.072 52 N HN 0.809 nan 8.380 nan 0.000 0.519 53 D N 1.221 121.658 120.400 0.061 0.000 2.342 53 D HA 0.232 4.871 4.640 -0.000 0.000 0.221 53 D C 0.435 176.605 176.300 -0.217 0.000 1.101 53 D CA -0.351 53.682 54.000 0.056 0.000 0.837 53 D CB 0.370 41.312 40.800 0.238 0.000 0.938 53 D HN 0.378 nan 8.370 nan 0.000 0.508 54 A N 0.302 122.936 122.820 -0.309 0.000 2.448 54 A HA 0.215 4.535 4.320 -0.000 0.000 0.239 54 A C 0.114 177.099 177.584 -0.998 0.000 1.080 54 A CA -0.306 51.297 52.037 -0.723 0.000 0.779 54 A CB 0.175 19.061 19.000 -0.189 0.000 1.026 54 A HN 0.437 nan 8.150 nan 0.000 0.499 55 L N 2.156 122.619 121.223 -1.267 0.000 2.407 55 L HA 0.118 4.457 4.340 -0.000 0.000 0.282 55 L C -0.055 176.459 176.870 -0.594 0.000 1.110 55 L CA -0.301 53.845 54.840 -1.157 0.000 0.863 55 L CB -0.028 41.395 42.059 -1.059 0.000 1.207 55 L HN 0.762 nan 8.230 nan 0.000 0.454 56 N N 4.018 122.423 118.700 -0.492 0.000 2.485 56 N HA 0.032 4.772 4.740 -0.000 0.000 0.243 56 N C 0.501 175.832 175.510 -0.299 0.000 0.987 56 N CA -0.448 52.373 53.050 -0.382 0.000 0.940 56 N CB 0.784 39.082 38.487 -0.315 0.000 1.122 56 N HN 0.494 nan 8.380 nan 0.000 0.509 57 Y N 2.785 122.989 120.300 -0.161 0.000 2.483 57 Y HA 0.066 4.616 4.550 0.000 0.000 0.291 57 Y C 1.802 177.650 175.900 -0.086 0.000 1.143 57 Y CA 0.850 58.880 58.100 -0.117 0.000 1.289 57 Y CB -0.258 38.156 38.460 -0.077 0.000 0.983 57 Y HN 0.396 nan 8.280 nan 0.000 0.556 58 R N 0.130 120.468 120.500 -0.271 0.000 2.073 58 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 58 R C 2.048 178.302 176.300 -0.077 0.000 1.120 58 R CA 1.715 57.740 56.100 -0.124 0.000 0.967 58 R CB -0.320 29.845 30.300 -0.225 0.000 0.862 58 R HN 0.381 nan 8.270 nan 0.000 0.436 59 T N 0.419 114.901 114.554 -0.121 0.000 2.821 59 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 59 T C 1.888 176.551 174.700 -0.060 0.000 1.046 59 T CA 1.173 63.219 62.100 -0.089 0.000 1.139 59 T CB -0.071 68.728 68.868 -0.114 0.000 0.871 59 T HN -0.016 nan 8.240 nan 0.000 0.454 60 V N 1.846 121.722 119.914 -0.063 0.000 2.255 60 V HA -0.219 3.900 4.120 -0.000 0.000 0.247 60 V C 2.779 178.864 176.094 -0.015 0.000 1.051 60 V CA 2.179 64.453 62.300 -0.044 0.000 1.018 60 V CB -1.371 30.428 31.823 -0.039 0.000 0.641 60 V HN 0.519 nan 8.190 nan 0.000 0.445 61 T N -0.258 114.303 114.554 0.013 0.000 2.652 61 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 61 T C 1.944 176.653 174.700 0.015 0.000 1.039 61 T CA 1.941 64.056 62.100 0.024 0.000 1.153 61 T CB -0.302 68.599 68.868 0.055 0.000 0.863 61 T HN 0.457 nan 8.240 nan 0.000 0.428 62 K N 0.962 121.366 120.400 0.007 0.000 2.059 62 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 62 K C 2.058 178.667 176.600 0.016 0.000 1.050 62 K CA 1.801 58.091 56.287 0.006 0.000 0.927 62 K CB -0.186 32.310 32.500 -0.008 0.000 0.714 62 K HN 0.202 nan 8.250 nan 0.000 0.447 63 N N 0.880 119.585 118.700 0.008 0.000 2.120 63 N HA -0.134 4.605 4.740 -0.000 0.000 0.188 63 N C 1.932 177.475 175.510 0.054 0.000 1.024 63 N CA 1.388 54.452 53.050 0.022 0.000 0.852 63 N CB -0.308 38.175 38.487 -0.007 0.000 1.003 63 N HN 0.290 nan 8.380 nan 0.000 0.424 64 I N 1.029 121.619 120.570 0.033 0.000 2.179 64 I HA -0.218 3.951 4.170 -0.000 0.000 0.242 64 I C 2.058 178.225 176.117 0.084 0.000 1.088 64 I CA 0.905 62.236 61.300 0.051 0.000 1.357 64 I CB -0.287 37.720 38.000 0.011 0.000 1.051 64 I HN 0.023 nan 8.210 nan 0.000 0.409 65 I N 0.339 120.941 120.570 0.053 0.000 2.099 65 I HA -0.379 3.791 4.170 -0.000 0.000 0.239 65 I C 2.763 178.920 176.117 0.067 0.000 1.066 65 I CA 1.702 63.031 61.300 0.047 0.000 1.324 65 I CB -0.553 37.465 38.000 0.029 0.000 1.037 65 I HN 0.348 nan 8.210 nan 0.000 0.401 66 Q N 0.254 120.095 119.800 0.068 0.000 2.062 66 Q HA -0.324 4.016 4.340 -0.000 0.000 0.209 66 Q C 2.435 178.492 176.000 0.095 0.000 0.996 66 Q CA 2.117 57.961 55.803 0.069 0.000 0.859 66 Q CB -0.285 28.490 28.738 0.063 0.000 0.920 66 Q HN 0.551 nan 8.270 nan 0.000 0.415 67 H N -0.759 118.347 119.070 0.061 0.000 2.389 67 H HA -0.069 4.486 4.556 -0.001 0.000 0.299 67 H C 1.852 177.301 175.328 0.201 0.000 1.081 67 H CA 1.611 57.722 56.048 0.105 0.000 1.345 67 H CB 0.313 30.129 29.762 0.090 0.000 1.393 67 H HN 0.209 nan 8.280 nan 0.000 0.520 68 V N 0.904 120.924 119.914 0.177 0.000 2.488 68 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 68 V C 2.248 178.451 176.094 0.181 0.000 1.046 68 V CA 1.541 63.952 62.300 0.186 0.000 1.053 68 V CB -0.247 31.618 31.823 0.071 0.000 0.679 68 V HN 0.370 nan 8.190 nan 0.000 0.458 69 E N 0.529 120.787 120.200 0.097 0.000 2.107 69 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 69 E C 1.309 177.962 176.600 0.088 0.000 0.982 69 E CA 1.041 57.487 56.400 0.078 0.000 0.809 69 E CB -0.156 29.568 29.700 0.041 0.000 0.756 69 E HN 0.683 nan 8.360 nan 0.000 0.459 70 N N 0.574 119.301 118.700 0.045 0.000 2.362 70 N HA 0.058 4.797 4.740 -0.000 0.000 0.211 70 N C -0.596 174.881 175.510 -0.055 0.000 1.170 70 N CA -0.161 52.894 53.050 0.008 0.000 0.828 70 N CB 0.230 38.711 38.487 -0.010 0.000 1.034 70 N HN 0.048 nan 8.380 nan 0.000 0.475 71 N N -0.341 118.329 118.700 -0.049 0.000 2.774 71 N HA 0.413 5.152 4.740 -0.000 0.000 0.264 71 N C -1.195 174.172 175.510 -0.238 0.000 1.415 71 N CA -0.712 52.176 53.050 -0.270 0.000 0.815 71 N CB 1.779 39.902 38.487 -0.607 0.000 1.514 71 N HN -0.098 nan 8.380 nan 0.000 0.523 72 R N 0.472 120.662 120.500 -0.517 0.000 2.637 72 R HA 0.562 4.902 4.340 -0.000 0.000 0.291 72 R C -1.409 174.523 176.300 -0.614 0.000 0.963 72 R CA -0.566 55.358 56.100 -0.295 0.000 0.901 72 R CB 1.324 31.480 30.300 -0.240 0.000 1.160 72 R HN 0.382 nan 8.270 nan 0.000 0.457 73 F N -0.152 119.841 119.950 0.072 0.000 2.547 73 F HA 0.200 4.726 4.527 -0.001 0.000 0.316 73 F C 1.230 177.060 175.800 0.049 0.000 1.121 73 F CA -0.701 57.331 58.000 0.053 0.000 0.911 73 F CB 2.257 41.291 39.000 0.058 0.000 1.179 73 F HN 0.544 nan 8.300 nan 0.000 0.443 74 S N 1.214 117.026 115.700 0.186 0.000 2.388 74 S HA 0.207 4.677 4.470 -0.000 0.000 0.223 74 S C 0.119 174.790 174.600 0.118 0.000 1.034 74 S CA 0.571 58.840 58.200 0.114 0.000 0.963 74 S CB 0.106 63.346 63.200 0.067 0.000 0.827 74 S HN 0.362 nan 8.310 nan 0.000 0.481 75 L N 0.350 121.656 121.223 0.139 0.000 2.388 75 L HA 0.499 4.839 4.340 -0.000 0.000 0.264 75 L C 0.781 177.699 176.870 0.080 0.000 0.998 75 L CA -0.460 54.437 54.840 0.095 0.000 0.817 75 L CB 1.630 43.732 42.059 0.072 0.000 1.338 75 L HN 0.067 nan 8.230 nan 0.000 0.414 76 L N 0.637 121.882 121.223 0.037 0.000 2.042 76 L HA -0.219 4.120 4.340 -0.000 0.000 0.210 76 L C 1.693 178.559 176.870 -0.008 0.000 1.076 76 L CA 1.391 56.229 54.840 -0.005 0.000 0.749 76 L CB 0.174 42.227 42.059 -0.009 0.000 0.893 76 L HN 0.800 nan 8.230 nan 0.000 0.432 77 E N -0.229 119.981 120.200 0.016 0.000 2.085 77 E HA -0.260 4.089 4.350 -0.000 0.000 0.194 77 E C 2.061 178.679 176.600 0.031 0.000 0.994 77 E CA 1.225 57.637 56.400 0.020 0.000 0.801 77 E CB -0.054 29.663 29.700 0.028 0.000 0.743 77 E HN 0.187 nan 8.360 nan 0.000 0.453 78 K N 0.176 120.615 120.400 0.065 0.000 2.001 78 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 78 K C 1.888 178.547 176.600 0.098 0.000 1.048 78 K CA 0.649 57.003 56.287 0.111 0.000 0.932 78 K CB -0.474 32.138 32.500 0.187 0.000 0.715 78 K HN 0.067 nan 8.250 nan 0.000 0.437 79 L N 0.813 122.045 121.223 0.015 0.000 2.012 79 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 79 L C 1.691 178.468 176.870 -0.155 0.000 1.073 79 L CA 2.111 56.798 54.840 -0.256 0.000 0.748 79 L CB -1.137 40.593 42.059 -0.549 0.000 0.891 79 L HN 0.254 nan 8.230 nan 0.000 0.431 80 T N -1.146 113.350 114.554 -0.096 0.000 2.788 80 T HA -0.230 4.119 4.350 -0.000 0.000 0.268 80 T C 1.762 176.433 174.700 -0.049 0.000 1.044 80 T CA 1.536 63.594 62.100 -0.070 0.000 1.139 80 T CB -0.241 68.600 68.868 -0.045 0.000 0.867 80 T HN 0.385 nan 8.240 nan 0.000 0.454 81 Q N 1.326 121.112 119.800 -0.023 0.000 2.046 81 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 81 Q C 1.763 177.737 176.000 -0.043 0.000 0.975 81 Q CA 1.614 57.407 55.803 -0.017 0.000 0.836 81 Q CB -0.507 28.238 28.738 0.012 0.000 0.896 81 Q HN 0.369 nan 8.270 nan 0.000 0.428 82 D N -0.879 119.506 120.400 -0.024 0.000 2.116 82 D HA -0.159 4.480 4.640 -0.000 0.000 0.193 82 D C 1.810 178.010 176.300 -0.167 0.000 0.998 82 D CA 1.662 55.613 54.000 -0.082 0.000 0.836 82 D CB -0.184 40.650 40.800 0.057 0.000 0.951 82 D HN 0.176 nan 8.370 nan 0.000 0.449 83 V N 0.599 120.443 119.914 -0.116 0.000 2.307 83 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 83 V C 2.377 178.403 176.094 -0.115 0.000 1.045 83 V CA 1.030 63.263 62.300 -0.112 0.000 1.024 83 V CB -0.533 31.239 31.823 -0.085 0.000 0.651 83 V HN 0.175 nan 8.190 nan 0.000 0.449 84 L N 0.806 121.969 121.223 -0.101 0.000 2.043 84 L HA -0.216 4.123 4.340 -0.000 0.000 0.212 84 L C 2.101 178.870 176.870 -0.168 0.000 1.075 84 L CA 2.114 56.889 54.840 -0.108 0.000 0.752 84 L CB -1.101 40.917 42.059 -0.069 0.000 0.891 84 L HN 0.341 nan 8.230 nan 0.000 0.432 85 D N -0.443 119.853 120.400 -0.172 0.000 2.117 85 D HA -0.169 4.470 4.640 -0.000 0.000 0.197 85 D C 2.358 178.531 176.300 -0.211 0.000 0.987 85 D CA 1.782 55.652 54.000 -0.216 0.000 0.829 85 D CB -0.131 40.568 40.800 -0.170 0.000 0.961 85 D HN 0.450 nan 8.370 nan 0.000 0.460 86 I N 1.190 121.650 120.570 -0.184 0.000 2.286 86 I HA -0.241 3.928 4.170 -0.000 0.000 0.248 86 I C 2.457 178.493 176.117 -0.136 0.000 1.115 86 I CA 0.957 62.163 61.300 -0.158 0.000 1.392 86 I CB -0.229 37.681 38.000 -0.149 0.000 1.065 86 I HN -0.076 nan 8.210 nan 0.000 0.418 87 A N 1.630 124.368 122.820 -0.136 0.000 1.929 87 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 87 A C 2.298 179.800 177.584 -0.137 0.000 1.176 87 A CA 1.309 53.277 52.037 -0.114 0.000 0.628 87 A CB -0.460 18.484 19.000 -0.094 0.000 0.816 87 A HN 0.534 nan 8.150 nan 0.000 0.444 88 R N -0.048 120.317 120.500 -0.226 0.000 2.334 88 R HA 0.172 4.511 4.340 -0.000 0.000 0.220 88 R C 1.326 177.432 176.300 -0.324 0.000 0.917 88 R CA 0.798 56.698 56.100 -0.334 0.000 1.073 88 R CB -0.328 29.549 30.300 -0.705 0.000 1.056 88 R HN 0.613 nan 8.270 nan 0.000 0.506 89 E N 1.101 121.171 120.200 -0.218 0.000 2.160 89 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 89 E C 0.022 176.566 176.600 -0.093 0.000 0.991 89 E CA 0.627 56.931 56.400 -0.161 0.000 0.810 89 E CB 0.005 29.632 29.700 -0.122 0.000 0.742 89 E HN 0.399 nan 8.360 nan 0.000 0.466 90 H N 0.834 119.803 119.070 -0.169 0.000 2.722 90 H HA -0.040 4.516 4.556 0.000 0.000 0.328 90 H C 0.992 176.253 175.328 -0.112 0.000 1.067 90 H CA 0.372 56.302 56.048 -0.195 0.000 1.447 90 H CB 0.603 30.167 29.762 -0.331 0.000 1.469 90 H HN 0.372 nan 8.280 nan 0.000 0.544 91 H N 3.090 121.949 119.070 -0.353 0.000 2.566 91 H HA -0.129 4.427 4.556 -0.000 0.000 0.285 91 H C 0.524 176.050 175.328 0.330 0.000 1.041 91 H CA 0.412 56.437 56.048 -0.038 0.000 1.207 91 H CB -0.118 29.594 29.762 -0.083 0.000 1.353 91 H HN 0.542 nan 8.280 nan 0.000 0.604 92 W N 1.414 122.739 121.300 0.043 0.000 2.812 92 W HA 0.195 4.855 4.660 -0.000 0.000 0.263 92 W C 0.546 177.213 176.519 0.247 0.000 1.284 92 W CA -0.655 56.804 57.345 0.190 0.000 1.430 92 W CB -0.201 29.379 29.460 0.199 0.000 1.088 92 W HN -0.127 nan 8.180 nan 0.000 0.623 93 V N 2.270 122.442 119.914 0.429 0.000 2.458 93 V HA -0.064 4.056 4.120 -0.000 0.000 0.287 93 V C 1.201 177.589 176.094 0.491 0.000 1.009 93 V CA 1.074 63.599 62.300 0.375 0.000 1.091 93 V CB 0.226 32.169 31.823 0.201 0.000 0.960 93 V HN 0.030 nan 8.190 nan 0.000 0.476 94 T N 3.558 118.397 114.554 0.475 0.000 2.901 94 T HA 0.071 4.421 4.350 -0.000 0.000 0.252 94 T C 0.005 174.954 174.700 0.415 0.000 1.035 94 T CA 1.062 63.405 62.100 0.404 0.000 1.142 94 T CB 0.043 69.097 68.868 0.311 0.000 0.869 94 T HN 0.609 nan 8.240 nan 0.000 0.442 95 Y N 0.536 120.982 120.300 0.244 0.000 2.524 95 Y HA 0.632 5.182 4.550 -0.001 0.000 0.347 95 Y C -1.633 174.385 175.900 0.197 0.000 1.005 95 Y CA -1.709 56.443 58.100 0.087 0.000 1.025 95 Y CB 1.491 39.732 38.460 -0.365 0.000 1.275 95 Y HN 0.090 nan 8.280 nan 0.000 0.460 96 A N 4.622 127.084 122.820 -0.597 0.000 2.488 96 A HA 0.597 4.917 4.320 -0.000 0.000 0.295 96 A C -1.748 175.486 177.584 -0.584 0.000 1.045 96 A CA -0.664 51.135 52.037 -0.396 0.000 0.703 96 A CB 1.563 20.519 19.000 -0.074 0.000 1.271 96 A HN 0.758 nan 8.150 nan 0.000 0.400 97 E N 1.432 121.408 120.200 -0.373 0.000 2.293 97 E HA 0.703 5.053 4.350 -0.000 0.000 0.270 97 E C -1.855 174.703 176.600 -0.071 0.000 0.879 97 E CA -0.596 55.685 56.400 -0.198 0.000 0.756 97 E CB 2.247 31.902 29.700 -0.076 0.000 1.208 97 E HN 0.484 nan 8.360 nan 0.000 0.428 98 V N 3.443 123.330 119.914 -0.045 0.000 2.623 98 V HA 0.334 4.453 4.120 -0.000 0.000 0.304 98 V C -0.795 175.286 176.094 -0.021 0.000 1.054 98 V CA -0.752 61.528 62.300 -0.033 0.000 0.882 98 V CB 1.784 33.578 31.823 -0.048 0.000 1.002 98 V HN 0.743 nan 8.190 nan 0.000 0.424 99 E N 4.623 124.813 120.200 -0.017 0.000 2.199 99 E HA 0.713 5.062 4.350 -0.000 0.000 0.269 99 E C -1.568 175.013 176.600 -0.031 0.000 0.899 99 E CA -0.651 55.739 56.400 -0.016 0.000 0.772 99 E CB 1.856 31.554 29.700 -0.004 0.000 1.155 99 E HN 0.660 nan 8.360 nan 0.000 0.408 100 I N 3.618 124.166 120.570 -0.038 0.000 2.468 100 I HA 0.246 4.415 4.170 -0.000 0.000 0.285 100 I C -1.150 174.937 176.117 -0.049 0.000 1.039 100 I CA -0.795 60.473 61.300 -0.052 0.000 1.074 100 I CB 1.955 39.911 38.000 -0.073 0.000 1.228 100 I HN 0.514 nan 8.210 nan 0.000 0.436 101 D N 5.671 126.040 120.400 -0.053 0.000 2.225 101 D HA 0.211 4.851 4.640 -0.000 0.000 0.248 101 D C -0.198 176.061 176.300 -0.068 0.000 1.096 101 D CA -0.386 53.580 54.000 -0.058 0.000 0.863 101 D CB 1.459 42.219 40.800 -0.066 0.000 1.156 101 D HN 0.304 nan 8.370 nan 0.000 0.450 102 K N 3.616 123.979 120.400 -0.063 0.000 2.300 102 K HA 0.191 4.511 4.320 -0.000 0.000 0.264 102 K C -0.860 175.690 176.600 -0.084 0.000 1.083 102 K CA -0.809 55.443 56.287 -0.059 0.000 0.958 102 K CB 0.304 32.782 32.500 -0.036 0.000 1.318 102 K HN 0.262 nan 8.250 nan 0.000 0.448 103 L N 5.232 126.380 121.223 -0.125 0.000 2.540 103 L HA -0.045 4.294 4.340 -0.000 0.000 0.276 103 L C 0.226 176.979 176.870 -0.195 0.000 1.212 103 L CA 0.913 55.600 54.840 -0.255 0.000 0.893 103 L CB -0.501 41.393 42.059 -0.275 0.000 1.138 103 L HN 0.724 nan 8.230 nan 0.000 0.491 104 H N 2.021 121.085 119.070 -0.010 0.000 2.592 104 H HA -0.206 4.350 4.556 -0.000 0.000 0.323 104 H C 1.060 176.376 175.328 -0.020 0.000 1.117 104 H CA 0.705 56.746 56.048 -0.012 0.000 1.120 104 H CB -1.216 28.540 29.762 -0.010 0.000 1.561 104 H HN 0.731 nan 8.280 nan 0.000 0.409 105 A N 0.241 123.084 122.820 0.038 0.000 2.014 105 A HA 0.203 4.522 4.320 -0.000 0.000 0.210 105 A C 0.925 178.512 177.584 0.004 0.000 1.188 105 A CA 0.400 52.447 52.037 0.016 0.000 0.731 105 A CB 0.778 19.777 19.000 -0.002 0.000 0.858 105 A HN 0.155 nan 8.150 nan 0.000 0.464 106 L N 0.814 122.039 121.223 0.005 0.000 2.325 106 L HA 0.399 4.738 4.340 -0.000 0.000 0.278 106 L C 0.330 177.169 176.870 -0.052 0.000 1.023 106 L CA -0.582 54.243 54.840 -0.025 0.000 0.811 106 L CB 1.449 43.506 42.059 -0.004 0.000 1.249 106 L HN 0.489 nan 8.230 nan 0.000 0.431 107 R N 2.563 122.954 120.500 -0.182 0.000 2.390 107 R HA 0.387 4.727 4.340 -0.000 0.000 0.291 107 R C -0.859 175.215 176.300 -0.375 0.000 1.070 107 R CA -0.312 55.578 56.100 -0.350 0.000 1.014 107 R CB 0.291 30.217 30.300 -0.623 0.000 1.007 107 R HN 0.526 nan 8.270 nan 0.000 0.466 108 Y N -1.587 118.733 120.300 0.033 0.000 4.928 108 Y HA -0.220 4.330 4.550 -0.001 0.000 0.272 108 Y C -0.325 175.599 175.900 0.041 0.000 0.889 108 Y CA 0.175 58.293 58.100 0.030 0.000 1.783 108 Y CB -2.142 36.329 38.460 0.019 0.000 1.218 108 Y HN 0.938 nan 8.280 nan 0.000 0.500 109 A N -0.015 122.906 122.820 0.169 0.000 2.374 109 A HA 0.706 5.026 4.320 -0.000 0.000 0.305 109 A C 0.728 178.389 177.584 0.129 0.000 1.053 109 A CA -0.220 51.889 52.037 0.119 0.000 0.726 109 A CB 0.867 19.913 19.000 0.077 0.000 1.229 109 A HN -0.015 nan 8.150 nan 0.000 0.431 110 D N 1.002 121.463 120.400 0.103 0.000 2.158 110 D HA -0.051 4.588 4.640 -0.000 0.000 0.197 110 D C 1.095 177.349 176.300 -0.077 0.000 0.995 110 D CA 2.454 56.497 54.000 0.071 0.000 0.846 110 D CB 0.059 40.875 40.800 0.028 0.000 0.941 110 D HN 0.886 nan 8.370 nan 0.000 0.456 111 S N -2.364 113.311 115.700 -0.042 0.000 2.663 111 S HA 0.377 4.847 4.470 -0.000 0.000 0.264 111 S C -1.721 172.861 174.600 -0.030 0.000 1.112 111 S CA -0.970 57.187 58.200 -0.072 0.000 0.823 111 S CB 1.536 64.663 63.200 -0.122 0.000 1.111 111 S HN -0.004 nan 8.310 nan 0.000 0.476 112 V N 1.988 121.882 119.914 -0.032 0.000 2.686 112 V HA 0.861 4.981 4.120 -0.000 0.000 0.306 112 V C -0.519 175.561 176.094 -0.024 0.000 1.065 112 V CA 0.537 62.827 62.300 -0.017 0.000 0.894 112 V CB 1.591 33.409 31.823 -0.008 0.000 1.004 112 V HN 1.722 nan 8.190 nan 0.000 0.424 113 S N 6.210 121.899 115.700 -0.018 0.000 2.638 113 S HA 0.893 5.363 4.470 -0.000 0.000 0.302 113 S C -0.745 173.848 174.600 -0.012 0.000 1.096 113 S CA -0.853 57.335 58.200 -0.020 0.000 0.953 113 S CB 2.016 65.204 63.200 -0.020 0.000 1.107 113 S HN 1.047 nan 8.310 nan 0.000 0.503 114 M N 1.792 121.382 119.600 -0.015 0.000 2.321 114 M HA 0.604 5.084 4.480 -0.000 0.000 0.315 114 M C -1.472 174.823 176.300 -0.008 0.000 1.052 114 M CA 0.202 55.497 55.300 -0.009 0.000 0.936 114 M CB 2.077 34.669 32.600 -0.014 0.000 1.639 114 M HN 0.815 nan 8.290 nan 0.000 0.433 115 T N 5.907 120.463 114.554 0.003 0.000 2.848 115 T HA 0.763 5.113 4.350 -0.000 0.000 0.285 115 T C -1.000 173.709 174.700 0.015 0.000 0.995 115 T CA -0.613 61.492 62.100 0.009 0.000 0.970 115 T CB 0.964 69.845 68.868 0.021 0.000 0.976 115 T HN 0.641 nan 8.240 nan 0.000 0.441 116 L N 2.368 123.597 121.223 0.010 0.000 2.388 116 L HA 0.804 5.144 4.340 -0.000 0.000 0.264 116 L C -0.038 176.840 176.870 0.012 0.000 0.998 116 L CA -0.896 53.956 54.840 0.020 0.000 0.817 116 L CB 2.419 44.487 42.059 0.016 0.000 1.338 116 L HN 0.814 nan 8.230 nan 0.000 0.414 117 S N -0.237 115.484 115.700 0.036 0.000 2.661 117 S HA 0.747 5.217 4.470 -0.000 0.000 0.285 117 S C -1.745 172.915 174.600 0.100 0.000 1.138 117 S CA -0.746 57.451 58.200 -0.006 0.000 0.855 117 S CB 2.393 65.617 63.200 0.040 0.000 1.136 117 S HN 0.651 nan 8.310 nan 0.000 0.484 118 W N 0.738 121.921 121.300 -0.195 0.000 3.032 118 W HA 0.633 5.293 4.660 0.000 0.000 0.335 118 W C -1.336 175.187 176.519 0.008 0.000 1.154 118 W CA -0.270 57.027 57.345 -0.080 0.000 1.204 118 W CB 1.647 31.053 29.460 -0.090 0.000 1.416 118 W HN 0.754 nan 8.180 nan 0.000 0.521 119 Q N 3.819 123.061 119.800 -0.930 0.000 2.458 119 Q HA 0.669 5.009 4.340 -0.000 0.000 0.282 119 Q C -0.444 174.716 176.000 -1.400 0.000 1.106 119 Q CA -0.775 54.556 55.803 -0.786 0.000 0.814 119 Q CB 2.624 31.142 28.738 -0.366 0.000 1.425 119 Q HN 0.814 nan 8.270 nan 0.000 0.437 120 R N 0.000 120.069 120.500 -0.718 0.000 2.786 120 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 120 R CA 0.000 55.844 56.100 -0.426 0.000 0.921 120 R CB 0.000 30.100 30.300 -0.334 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535