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 3oto_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.441 176.600 -0.265 0.000 1.382 2 E CA 0.000 56.306 56.400 -0.156 0.000 0.976 2 E CB 0.000 29.640 29.700 -0.100 0.000 0.812 3 Q N -0.594 118.948 119.800 -0.431 0.000 2.578 3 Q HA 0.432 4.772 4.340 -0.000 0.000 0.284 3 Q C -2.086 173.609 176.000 -0.508 0.000 0.960 3 Q CA -0.676 54.864 55.803 -0.438 0.000 0.809 3 Q CB 1.779 30.390 28.738 -0.211 0.000 1.462 3 Q HN 0.034 nan 8.270 nan 0.000 0.392 4 Y N 0.459 120.885 120.300 0.209 0.000 2.406 4 Y HA 0.412 4.962 4.550 -0.000 0.000 0.340 4 Y C -1.303 174.793 175.900 0.327 0.000 0.975 4 Y CA -0.706 57.540 58.100 0.244 0.000 1.056 4 Y CB 1.451 40.062 38.460 0.251 0.000 1.210 4 Y HN 0.507 nan 8.280 nan 0.000 0.448 5 Y N 1.809 122.311 120.300 0.337 0.000 2.335 5 Y HA 0.781 5.331 4.550 -0.000 0.000 0.338 5 Y C -0.211 175.800 175.900 0.185 0.000 0.977 5 Y CA -0.970 57.328 58.100 0.330 0.000 1.114 5 Y CB 1.420 40.088 38.460 0.347 0.000 1.182 5 Y HN 0.826 nan 8.280 nan 0.000 0.463 6 G N 3.669 112.849 108.800 0.634 0.000 2.643 6 G HA2 0.455 4.415 3.960 -0.000 0.000 0.305 6 G HA3 0.455 4.415 3.960 -0.000 0.000 0.305 6 G C -0.686 174.353 174.900 0.232 0.000 1.387 6 G CA -0.375 44.858 45.100 0.222 0.000 0.982 6 G HN 0.648 nan 8.290 nan 0.000 0.501 7 T N 0.512 115.086 114.554 0.034 0.000 2.757 7 T HA 0.660 5.010 4.350 -0.000 0.000 0.179 7 T C 0.983 175.701 174.700 0.031 0.000 0.705 7 T CA 0.726 62.867 62.100 0.068 0.000 1.952 7 T CB -0.332 68.518 68.868 -0.030 0.000 2.670 7 T HN 2.055 nan 8.240 nan 0.000 0.404 8 G N 1.849 110.654 108.800 0.009 0.000 3.153 8 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 8 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 8 G C -0.671 174.241 174.900 0.020 0.000 0.995 8 G CA -0.744 44.365 45.100 0.014 0.000 0.783 8 G HN 0.569 nan 8.290 nan 0.000 0.551 9 R N 0.439 120.948 120.500 0.016 0.000 2.843 9 R HA 0.935 5.275 4.340 -0.000 0.000 0.232 9 R C 0.207 176.519 176.300 0.020 0.000 1.305 9 R CA -1.110 55.001 56.100 0.018 0.000 1.096 9 R CB 1.118 31.426 30.300 0.013 0.000 1.455 9 R HN 0.698 nan 8.270 nan 0.000 0.520 10 R N 0.428 120.939 120.500 0.019 0.000 3.072 10 R HA 0.093 4.433 4.340 -0.000 0.000 0.293 10 R C -0.800 175.508 176.300 0.012 0.000 1.210 10 R CA -0.282 55.828 56.100 0.016 0.000 1.121 10 R CB -0.131 30.182 30.300 0.022 0.000 1.286 10 R HN 0.769 nan 8.270 nan 0.000 0.393 11 K N 1.809 122.213 120.400 0.006 0.000 3.595 11 K HA -0.372 3.948 4.320 -0.000 0.000 0.284 11 K C 0.153 176.757 176.600 0.006 0.000 1.150 11 K CA 2.378 58.667 56.287 0.004 0.000 1.056 11 K CB -0.497 32.004 32.500 0.001 0.000 1.354 11 K HN 0.752 nan 8.250 nan 0.000 0.448 12 E N -2.705 117.501 120.200 0.011 0.000 1.082 12 E HA 0.156 4.506 4.350 -0.000 0.000 0.202 12 E C -0.446 176.165 176.600 0.018 0.000 0.912 12 E CA 0.736 57.144 56.400 0.013 0.000 0.825 12 E CB -0.699 29.009 29.700 0.012 0.000 4.896 12 E HN 0.426 nan 8.360 nan 0.000 0.566 13 A N 0.725 123.560 122.820 0.023 0.000 2.406 13 A HA 0.553 4.873 4.320 -0.000 0.000 0.243 13 A C -0.004 177.596 177.584 0.026 0.000 1.082 13 A CA 0.401 52.458 52.037 0.032 0.000 0.786 13 A CB 0.600 19.627 19.000 0.045 0.000 1.029 13 A HN 0.316 nan 8.150 nan 0.000 0.495 14 V N 0.010 119.938 119.914 0.024 0.000 2.623 14 V HA 0.651 4.771 4.120 -0.000 0.000 0.304 14 V C 0.006 176.100 176.094 0.001 0.000 1.054 14 V CA -0.122 62.187 62.300 0.015 0.000 0.882 14 V CB 1.376 33.207 31.823 0.013 0.000 1.002 14 V HN 1.341 nan 8.190 nan 0.000 0.424 15 A N 4.388 127.207 122.820 -0.001 0.000 2.536 15 A HA 0.648 4.968 4.320 -0.000 0.000 0.329 15 A C 0.072 177.610 177.584 -0.078 0.000 1.321 15 A CA -0.719 51.296 52.037 -0.036 0.000 0.804 15 A CB 0.289 19.292 19.000 0.005 0.000 1.126 15 A HN 0.853 nan 8.150 nan 0.000 0.480 16 R N 1.370 121.756 120.500 -0.188 0.000 2.387 16 R HA 0.307 4.647 4.340 -0.000 0.000 0.321 16 R C -0.725 175.162 176.300 -0.688 0.000 1.174 16 R CA -0.002 55.873 56.100 -0.375 0.000 1.002 16 R CB 0.367 30.323 30.300 -0.574 0.000 1.028 16 R HN 0.345 nan 8.270 nan 0.000 0.482 17 V N 5.682 125.350 119.914 -0.410 0.000 2.318 17 V HA 0.260 4.380 4.120 -0.000 0.000 0.271 17 V C -0.203 175.730 176.094 -0.268 0.000 1.030 17 V CA -0.399 61.695 62.300 -0.344 0.000 0.844 17 V CB 0.179 31.931 31.823 -0.118 0.000 1.015 17 V HN 0.568 nan 8.190 nan 0.000 0.460 18 F N 5.279 125.146 119.950 -0.138 0.000 2.415 18 F HA 0.531 5.058 4.527 -0.000 0.000 0.348 18 F C 0.165 175.951 175.800 -0.024 0.000 1.119 18 F CA -0.752 57.212 58.000 -0.060 0.000 1.069 18 F CB 1.329 40.317 39.000 -0.020 0.000 1.124 18 F HN 0.222 nan 8.300 nan 0.000 0.472 19 L N 5.481 126.811 121.223 0.180 0.000 2.295 19 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 19 L C -0.315 176.772 176.870 0.362 0.000 1.018 19 L CA -0.485 54.352 54.840 -0.005 0.000 0.841 19 L CB 1.052 42.720 42.059 -0.651 0.000 1.218 19 L HN 0.624 nan 8.230 nan 0.000 0.424 20 R N 4.056 124.800 120.500 0.405 0.000 2.474 20 R HA 0.441 4.781 4.340 -0.000 0.000 0.295 20 R C -2.517 173.992 176.300 0.349 0.000 0.980 20 R CA -1.939 54.363 56.100 0.337 0.000 0.934 20 R CB 1.201 31.595 30.300 0.156 0.000 1.101 20 R HN 0.235 nan 8.270 nan 0.000 0.469 21 P HA 0.186 nan 4.420 nan 0.000 0.276 21 P C -0.389 176.841 177.300 -0.116 0.000 1.264 21 P CA 0.201 63.148 63.100 -0.256 0.000 0.769 21 P CB 1.109 32.681 31.700 -0.213 0.000 0.840 22 G N 2.303 111.031 108.800 -0.120 0.000 2.334 22 G HA2 0.126 4.086 3.960 -0.000 0.000 0.566 22 G HA3 0.126 4.086 3.960 -0.000 0.000 0.566 22 G C -0.279 174.618 174.900 -0.004 0.000 1.413 22 G CA -0.050 45.017 45.100 -0.053 0.000 0.993 22 G HN 0.614 nan 8.290 nan 0.000 0.642 23 N N -1.604 117.093 118.700 -0.005 0.000 1.629 23 N HA -0.055 4.685 4.740 -0.000 0.000 0.153 23 N C 1.568 177.089 175.510 0.018 0.000 0.652 23 N CA 4.879 57.935 53.050 0.010 0.000 1.156 23 N CB -1.112 37.388 38.487 0.021 0.000 1.324 23 N HN 2.520 nan 8.380 nan 0.000 0.449 24 G N -1.869 106.953 108.800 0.035 0.000 4.511 24 G HA2 0.017 3.977 3.960 -0.000 0.000 0.220 24 G HA3 0.017 3.977 3.960 -0.000 0.000 0.220 24 G C -0.471 174.448 174.900 0.033 0.000 0.733 24 G CA -0.034 45.087 45.100 0.036 0.000 0.897 24 G HN 0.372 nan 8.290 nan 0.000 0.691 25 K N 0.436 120.862 120.400 0.042 0.000 2.156 25 K HA 0.640 4.960 4.320 -0.000 0.000 0.242 25 K C -0.125 176.503 176.600 0.046 0.000 1.033 25 K CA 0.003 56.317 56.287 0.045 0.000 0.878 25 K CB 1.483 34.012 32.500 0.049 0.000 1.057 25 K HN 0.188 nan 8.250 nan 0.000 0.505 26 V N 0.655 120.605 119.914 0.060 0.000 2.789 26 V HA 0.219 4.339 4.120 -0.000 0.000 0.300 26 V C -0.360 175.795 176.094 0.101 0.000 1.184 26 V CA -0.964 61.376 62.300 0.066 0.000 0.930 26 V CB 1.962 33.795 31.823 0.017 0.000 1.041 26 V HN 0.983 nan 8.190 nan 0.000 0.430 27 T N 0.848 115.452 114.554 0.085 0.000 2.940 27 T HA 0.878 5.228 4.350 -0.000 0.000 0.288 27 T C -0.795 173.887 174.700 -0.030 0.000 1.045 27 T CA -0.974 61.156 62.100 0.050 0.000 1.018 27 T CB 2.232 71.154 68.868 0.090 0.000 1.151 27 T HN 0.495 nan 8.240 nan 0.000 0.529 28 V N 2.355 122.183 119.914 -0.143 0.000 2.595 28 V HA 0.362 4.482 4.120 -0.000 0.000 0.269 28 V C -0.386 175.468 176.094 -0.401 0.000 0.982 28 V CA -1.085 61.025 62.300 -0.316 0.000 0.873 28 V CB 0.360 31.880 31.823 -0.504 0.000 1.051 28 V HN 1.020 nan 8.190 nan 0.000 0.466 29 N N 2.957 121.509 118.700 -0.245 0.000 2.735 29 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 29 N C 0.536 175.967 175.510 -0.131 0.000 1.083 29 N CA 1.943 54.888 53.050 -0.176 0.000 0.703 29 N CB -0.706 37.630 38.487 -0.252 0.000 1.005 29 N HN 1.684 nan 8.380 nan 0.000 0.550 30 G N -1.078 107.681 108.800 -0.067 0.000 2.655 30 G HA2 0.026 3.986 3.960 -0.000 0.000 0.680 30 G HA3 0.026 3.986 3.960 -0.000 0.000 0.680 30 G C -0.898 173.956 174.900 -0.077 0.000 1.302 30 G CA -0.031 45.041 45.100 -0.047 0.000 0.872 30 G HN 0.538 nan 8.290 nan 0.000 0.540 31 Q N -1.074 118.705 119.800 -0.035 0.000 3.246 31 Q HA -0.155 4.185 4.340 -0.000 0.000 0.026 31 Q C 0.199 176.190 176.000 -0.015 0.000 1.717 31 Q CA 1.368 57.159 55.803 -0.020 0.000 0.236 31 Q CB 0.007 28.738 28.738 -0.011 0.000 0.602 31 Q HN 1.153 nan 8.270 nan 0.000 0.322 32 D N -0.462 119.946 120.400 0.015 0.000 2.372 32 D HA 0.062 4.702 4.640 -0.000 0.000 0.243 32 D C 0.325 176.651 176.300 0.043 0.000 1.297 32 D CA 0.266 54.295 54.000 0.048 0.000 0.958 32 D CB 0.316 41.155 40.800 0.065 0.000 1.114 32 D HN 0.394 nan 8.370 nan 0.000 0.496 33 F N 0.316 120.233 119.950 -0.055 0.000 2.293 33 F HA 0.097 4.624 4.527 -0.000 0.000 0.297 33 F C 1.532 177.304 175.800 -0.047 0.000 1.089 33 F CA 0.822 58.762 58.000 -0.099 0.000 1.377 33 F CB 0.139 39.112 39.000 -0.044 0.000 1.051 33 F HN 0.316 nan 8.300 nan 0.000 0.511 34 N N 0.500 119.301 118.700 0.169 0.000 2.370 34 N HA -0.069 4.671 4.740 -0.000 0.000 0.198 34 N C 1.096 176.623 175.510 0.027 0.000 1.156 34 N CA 0.489 53.614 53.050 0.126 0.000 0.839 34 N CB 0.168 38.753 38.487 0.163 0.000 0.989 34 N HN 0.588 nan 8.380 nan 0.000 0.468 35 E N -0.481 119.704 120.200 -0.026 0.000 2.489 35 E HA -0.052 4.298 4.350 -0.000 0.000 0.208 35 E C 1.154 177.737 176.600 -0.029 0.000 0.814 35 E CA -0.193 56.200 56.400 -0.013 0.000 1.348 35 E CB 0.029 29.737 29.700 0.012 0.000 1.334 35 E HN 0.220 nan 8.360 nan 0.000 0.672 36 Y N 0.250 120.412 120.300 -0.231 0.000 2.395 36 Y HA 0.098 4.648 4.550 -0.000 0.000 0.293 36 Y C 0.899 176.696 175.900 -0.171 0.000 1.123 36 Y CA 1.249 59.195 58.100 -0.256 0.000 1.227 36 Y CB -0.013 38.213 38.460 -0.390 0.000 1.012 36 Y HN -0.001 nan 8.280 nan 0.000 0.552 37 F N -0.102 119.559 119.950 -0.482 0.000 2.335 37 F HA 0.140 4.667 4.527 -0.000 0.000 0.249 37 F C 0.708 176.331 175.800 -0.294 0.000 1.162 37 F CA 0.028 57.718 58.000 -0.517 0.000 1.015 37 F CB -0.556 38.126 39.000 -0.529 0.000 1.054 37 F HN -0.138 nan 8.300 nan 0.000 0.587 38 Q N 0.097 119.920 119.800 0.038 0.000 3.177 38 Q HA -0.047 4.293 4.340 -0.000 0.000 0.038 38 Q C 0.089 176.077 176.000 -0.019 0.000 1.678 38 Q CA 0.759 56.565 55.803 0.003 0.000 0.268 38 Q CB -0.915 27.817 28.738 -0.010 0.000 0.584 38 Q HN 1.076 nan 8.270 nan 0.000 0.322 39 G N 2.430 111.222 108.800 -0.013 0.000 2.245 39 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 39 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 39 G C 0.100 174.975 174.900 -0.043 0.000 0.985 39 G CA 0.262 45.347 45.100 -0.024 0.000 0.625 39 G HN 0.853 nan 8.290 nan 0.000 0.536 40 L N 2.115 123.301 121.223 -0.062 0.000 2.328 40 L HA 0.311 4.651 4.340 -0.000 0.000 0.280 40 L C 2.143 178.968 176.870 -0.074 0.000 1.111 40 L CA -0.856 53.919 54.840 -0.108 0.000 0.909 40 L CB 0.920 42.845 42.059 -0.223 0.000 1.277 40 L HN -0.022 nan 8.230 nan 0.000 0.433 41 V N 1.821 121.707 119.914 -0.046 0.000 2.311 41 V HA -0.354 3.765 4.120 -0.000 0.000 0.256 41 V C 2.435 178.522 176.094 -0.012 0.000 1.077 41 V CA 2.095 64.384 62.300 -0.018 0.000 1.067 41 V CB -0.699 31.113 31.823 -0.018 0.000 0.659 41 V HN 0.796 nan 8.190 nan 0.000 0.451 42 R N -0.640 119.832 120.500 -0.047 0.000 2.313 42 R HA 0.135 4.475 4.340 -0.000 0.000 0.199 42 R C 2.248 178.533 176.300 -0.025 0.000 0.958 42 R CA 0.654 56.732 56.100 -0.037 0.000 1.047 42 R CB -0.269 29.993 30.300 -0.062 0.000 0.955 42 R HN 0.565 nan 8.270 nan 0.000 0.481 43 A N 0.313 123.107 122.820 -0.043 0.000 1.986 43 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 43 A C 2.084 179.901 177.584 0.389 0.000 1.171 43 A CA 1.399 53.472 52.037 0.061 0.000 0.640 43 A CB -0.399 18.642 19.000 0.070 0.000 0.811 43 A HN 0.172 nan 8.150 nan 0.000 0.451 44 V N -0.304 119.754 119.914 0.240 0.000 2.380 44 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 44 V C 2.700 178.855 176.094 0.101 0.000 1.063 44 V CA 1.844 64.250 62.300 0.177 0.000 1.055 44 V CB -1.099 30.780 31.823 0.093 0.000 0.657 44 V HN 0.614 nan 8.190 nan 0.000 0.455 45 A N -0.745 122.133 122.820 0.096 0.000 2.261 45 A HA 0.399 4.719 4.320 -0.000 0.000 0.208 45 A C 2.054 179.682 177.584 0.073 0.000 1.223 45 A CA 1.036 53.114 52.037 0.069 0.000 0.833 45 A CB -0.435 18.613 19.000 0.080 0.000 0.830 45 A HN 0.526 nan 8.150 nan 0.000 0.483 46 A N -0.542 122.342 122.820 0.105 0.000 1.997 46 A HA 0.273 4.593 4.320 -0.000 0.000 0.212 46 A C 1.692 179.228 177.584 -0.081 0.000 1.178 46 A CA 0.681 52.778 52.037 0.101 0.000 0.698 46 A CB -0.185 19.035 19.000 0.367 0.000 0.842 46 A HN 0.470 nan 8.150 nan 0.000 0.458 47 L N -0.697 120.402 121.223 -0.207 0.000 2.567 47 L HA 0.080 4.420 4.340 -0.000 0.000 0.225 47 L C 2.046 178.765 176.870 -0.251 0.000 1.119 47 L CA 0.115 54.789 54.840 -0.276 0.000 0.871 47 L CB -0.333 41.509 42.059 -0.361 0.000 1.036 47 L HN 0.248 nan 8.230 nan 0.000 0.459 48 E N 1.841 121.912 120.200 -0.216 0.000 2.136 48 E HA -0.227 4.123 4.350 -0.000 0.000 0.208 48 E C -0.473 175.789 176.600 -0.563 0.000 1.035 48 E CA 2.123 58.356 56.400 -0.280 0.000 0.838 48 E CB -1.057 28.549 29.700 -0.156 0.000 0.748 48 E HN 0.367 nan 8.360 nan 0.000 0.459 49 P HA -0.126 nan 4.420 nan 0.000 0.222 49 P C 1.837 178.835 177.300 -0.504 0.000 1.147 49 P CA 0.899 63.427 63.100 -0.953 0.000 0.790 49 P CB -0.132 31.199 31.700 -0.615 0.000 0.780 50 L N -0.093 120.915 121.223 -0.358 0.000 1.961 50 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 50 L C 2.913 179.654 176.870 -0.215 0.000 1.075 50 L CA 1.638 56.325 54.840 -0.256 0.000 0.749 50 L CB -0.998 40.943 42.059 -0.198 0.000 0.890 50 L HN -0.136 nan 8.230 nan 0.000 0.433 51 R N 0.062 120.451 120.500 -0.185 0.000 2.198 51 R HA -0.278 4.062 4.340 -0.000 0.000 0.258 51 R C 2.240 178.471 176.300 -0.116 0.000 1.173 51 R CA 1.554 57.578 56.100 -0.127 0.000 0.991 51 R CB -0.769 29.467 30.300 -0.107 0.000 0.879 51 R HN 0.482 nan 8.270 nan 0.000 0.460 52 A N 0.922 123.645 122.820 -0.162 0.000 1.835 52 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 52 A C 2.246 179.773 177.584 -0.096 0.000 1.199 52 A CA 1.802 53.778 52.037 -0.103 0.000 0.615 52 A CB -0.689 18.247 19.000 -0.106 0.000 0.838 52 A HN 0.265 nan 8.150 nan 0.000 0.444 53 V N -2.973 116.835 119.914 -0.177 0.000 3.592 53 V HA 0.138 4.258 4.120 -0.000 0.000 0.272 53 V C 0.044 176.037 176.094 -0.168 0.000 1.228 53 V CA 0.402 62.559 62.300 -0.239 0.000 1.173 53 V CB -1.393 30.072 31.823 -0.596 0.000 0.873 53 V HN 0.526 nan 8.190 nan 0.000 0.476 54 D N 0.457 120.792 120.400 -0.109 0.000 4.288 54 D HA -0.173 4.467 4.640 -0.000 0.000 0.234 54 D C 0.589 176.864 176.300 -0.043 0.000 1.054 54 D CA 0.996 54.963 54.000 -0.055 0.000 1.227 54 D CB -0.636 40.158 40.800 -0.009 0.000 0.788 54 D HN 0.718 nan 8.370 nan 0.000 0.393 55 A N 3.358 126.152 122.820 -0.045 0.000 2.141 55 A HA 0.358 4.678 4.320 -0.000 0.000 0.196 55 A C 1.647 179.237 177.584 0.010 0.000 1.502 55 A CA 0.804 52.844 52.037 0.005 0.000 1.075 55 A CB 0.100 19.134 19.000 0.056 0.000 1.217 55 A HN 0.553 nan 8.150 nan 0.000 0.477 56 L N -1.270 119.942 121.223 -0.017 0.000 6.208 56 L HA -0.319 4.021 4.340 -0.000 0.000 0.053 56 L C 1.265 178.137 176.870 0.003 0.000 1.888 56 L CA 0.925 55.754 54.840 -0.018 0.000 1.783 56 L CB -1.437 40.612 42.059 -0.017 0.000 2.612 56 L HN 0.471 nan 8.230 nan 0.000 0.979 57 G N -0.097 108.702 108.800 -0.001 0.000 3.213 57 G HA2 0.351 4.311 3.960 -0.000 0.000 0.263 57 G HA3 0.351 4.311 3.960 -0.000 0.000 0.263 57 G C 0.702 175.601 174.900 -0.001 0.000 0.829 57 G CA 0.400 45.504 45.100 0.005 0.000 1.983 57 G HN 0.530 nan 8.290 nan 0.000 0.616 58 R N 0.890 121.392 120.500 0.005 0.000 2.496 58 R HA 0.235 4.575 4.340 -0.000 0.000 0.369 58 R C -0.978 175.258 176.300 -0.106 0.000 0.896 58 R CA -0.351 55.710 56.100 -0.065 0.000 1.147 58 R CB 0.509 30.745 30.300 -0.106 0.000 1.697 58 R HN 0.322 nan 8.270 nan 0.000 0.518 59 F N 1.422 121.344 119.950 -0.047 0.000 2.828 59 F HA 0.282 4.809 4.527 -0.000 0.000 0.355 59 F C -0.467 175.318 175.800 -0.025 0.000 1.200 59 F CA -1.093 56.881 58.000 -0.043 0.000 1.062 59 F CB 1.276 40.231 39.000 -0.075 0.000 1.351 59 F HN -0.058 nan 8.300 nan 0.000 0.504 60 D N 2.950 123.522 120.400 0.287 0.000 2.377 60 D HA 0.681 5.321 4.640 -0.000 0.000 0.245 60 D C -0.913 175.490 176.300 0.171 0.000 1.196 60 D CA 0.305 54.408 54.000 0.171 0.000 0.962 60 D CB 1.845 42.721 40.800 0.127 0.000 1.127 60 D HN 0.598 nan 8.370 nan 0.000 0.471 61 A N 1.722 124.613 122.820 0.119 0.000 2.530 61 A HA 0.375 4.695 4.320 -0.000 0.000 0.297 61 A C -1.800 175.871 177.584 0.145 0.000 1.059 61 A CA -0.778 51.325 52.037 0.110 0.000 0.782 61 A CB 0.406 19.403 19.000 -0.005 0.000 1.301 61 A HN 0.494 nan 8.150 nan 0.000 0.394 62 Y N 3.414 123.753 120.300 0.065 0.000 2.342 62 Y HA 0.797 5.347 4.550 -0.000 0.000 0.338 62 Y C -1.008 174.871 175.900 -0.035 0.000 0.965 62 Y CA -0.911 57.212 58.100 0.037 0.000 1.159 62 Y CB 0.699 39.204 38.460 0.075 0.000 1.157 62 Y HN 0.533 nan 8.280 nan 0.000 0.486 63 I N 5.339 125.637 120.570 -0.453 0.000 2.530 63 I HA 0.407 4.577 4.170 -0.000 0.000 0.297 63 I C -0.398 175.383 176.117 -0.561 0.000 1.011 63 I CA -0.936 60.027 61.300 -0.562 0.000 1.107 63 I CB 2.279 40.117 38.000 -0.271 0.000 1.285 63 I HN 0.591 nan 8.210 nan 0.000 0.436 64 T N 5.185 119.395 114.554 -0.573 0.000 2.791 64 T HA 0.539 4.889 4.350 -0.000 0.000 0.288 64 T C -0.538 174.021 174.700 -0.235 0.000 0.999 64 T CA -0.380 61.501 62.100 -0.365 0.000 0.952 64 T CB 1.179 69.858 68.868 -0.315 0.000 0.938 64 T HN 0.259 nan 8.240 nan 0.000 0.444 65 V N 5.799 125.611 119.914 -0.171 0.000 2.531 65 V HA 0.709 4.829 4.120 -0.000 0.000 0.301 65 V C -0.317 175.753 176.094 -0.040 0.000 1.034 65 V CA -1.102 61.151 62.300 -0.078 0.000 0.865 65 V CB 1.680 33.497 31.823 -0.010 0.000 0.995 65 V HN 0.896 nan 8.190 nan 0.000 0.424 66 R N 2.613 123.106 120.500 -0.010 0.000 2.522 66 R HA 0.811 5.151 4.340 -0.000 0.000 0.283 66 R C -0.419 175.894 176.300 0.022 0.000 1.074 66 R CA -0.651 55.455 56.100 0.010 0.000 0.925 66 R CB 2.179 32.477 30.300 -0.003 0.000 1.205 66 R HN 1.285 nan 8.270 nan 0.000 0.436 67 G N 1.213 110.034 108.800 0.034 0.000 2.897 67 G HA2 0.432 4.392 3.960 -0.000 0.000 0.392 67 G HA3 0.432 4.392 3.960 -0.000 0.000 0.392 67 G C 0.191 175.113 174.900 0.035 0.000 1.263 67 G CA 0.019 45.137 45.100 0.030 0.000 1.185 67 G HN 1.402 nan 8.290 nan 0.000 0.573 68 G N 0.370 109.189 108.800 0.031 0.000 2.499 68 G HA2 0.507 4.467 3.960 -0.000 0.000 0.232 68 G HA3 0.507 4.467 3.960 -0.000 0.000 0.232 68 G C 0.832 175.751 174.900 0.032 0.000 1.251 68 G CA 0.856 45.971 45.100 0.026 0.000 0.917 68 G HN 2.416 nan 8.290 nan 0.000 0.580 69 G N -1.372 107.441 108.800 0.021 0.000 2.644 69 G HA2 0.624 4.584 3.960 -0.000 0.000 0.307 69 G HA3 0.624 4.584 3.960 -0.000 0.000 0.307 69 G C 0.754 175.658 174.900 0.006 0.000 1.250 69 G CA 0.608 45.715 45.100 0.013 0.000 0.996 69 G HN 0.631 nan 8.290 nan 0.000 0.489 70 K N 0.467 120.849 120.400 -0.031 0.000 1.987 70 K HA -0.181 4.139 4.320 -0.000 0.000 0.216 70 K C 2.933 179.431 176.600 -0.171 0.000 1.051 70 K CA 1.893 58.118 56.287 -0.103 0.000 0.942 70 K CB -1.262 31.098 32.500 -0.233 0.000 0.722 70 K HN 0.592 nan 8.250 nan 0.000 0.444 71 S N 0.385 115.981 115.700 -0.173 0.000 2.400 71 S HA -0.196 4.274 4.470 -0.000 0.000 0.234 71 S C 2.219 176.766 174.600 -0.088 0.000 1.049 71 S CA 1.946 60.055 58.200 -0.152 0.000 1.039 71 S CB -0.985 62.153 63.200 -0.104 0.000 0.856 71 S HN 0.441 nan 8.310 nan 0.000 0.465 72 G N 0.552 109.324 108.800 -0.046 0.000 2.396 72 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.214 72 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.214 72 G C 1.532 176.444 174.900 0.020 0.000 1.166 72 G CA 0.615 45.710 45.100 -0.009 0.000 0.793 72 G HN 0.633 nan 8.290 nan 0.000 0.533 73 Q N -0.076 119.749 119.800 0.042 0.000 2.096 73 Q HA -0.048 4.292 4.340 -0.000 0.000 0.204 73 Q C 2.553 178.638 176.000 0.142 0.000 0.982 73 Q CA 1.067 56.940 55.803 0.116 0.000 0.850 73 Q CB -0.267 28.598 28.738 0.212 0.000 0.901 73 Q HN 0.519 nan 8.270 nan 0.000 0.422 74 I N 0.867 121.462 120.570 0.041 0.000 2.423 74 I HA -0.270 3.900 4.170 -0.000 0.000 0.254 74 I C 1.567 177.739 176.117 0.092 0.000 1.151 74 I CA 0.938 62.263 61.300 0.042 0.000 1.421 74 I CB -0.241 37.634 38.000 -0.208 0.000 1.079 74 I HN 0.189 nan 8.210 nan 0.000 0.431 75 D N 0.711 121.144 120.400 0.054 0.000 2.216 75 D HA 0.037 4.677 4.640 -0.000 0.000 0.208 75 D C 2.287 178.629 176.300 0.070 0.000 0.960 75 D CA 1.090 55.126 54.000 0.061 0.000 0.861 75 D CB 0.159 40.980 40.800 0.035 0.000 0.985 75 D HN 0.247 nan 8.370 nan 0.000 0.493 76 A N 0.867 123.726 122.820 0.065 0.000 2.024 76 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 76 A C 2.275 179.895 177.584 0.060 0.000 1.164 76 A CA 0.827 52.898 52.037 0.056 0.000 0.643 76 A CB -0.579 18.452 19.000 0.052 0.000 0.806 76 A HN 0.199 nan 8.150 nan 0.000 0.451 77 I N -0.858 119.766 120.570 0.090 0.000 2.233 77 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 77 I C 2.462 178.609 176.117 0.050 0.000 1.093 77 I CA 1.421 62.769 61.300 0.081 0.000 1.380 77 I CB -0.209 37.893 38.000 0.171 0.000 1.067 77 I HN 0.319 nan 8.210 nan 0.000 0.413 78 K N 1.040 121.482 120.400 0.071 0.000 2.228 78 K HA -0.226 4.094 4.320 -0.000 0.000 0.205 78 K C 2.074 178.713 176.600 0.066 0.000 1.045 78 K CA 1.409 57.734 56.287 0.063 0.000 0.931 78 K CB -0.020 32.558 32.500 0.130 0.000 0.727 78 K HN 0.351 nan 8.250 nan 0.000 0.458 79 L N -0.801 120.459 121.223 0.061 0.000 2.127 79 L HA -0.015 4.325 4.340 -0.000 0.000 0.203 79 L C 2.386 179.274 176.870 0.030 0.000 1.080 79 L CA 1.090 55.963 54.840 0.054 0.000 0.768 79 L CB -0.458 41.628 42.059 0.045 0.000 0.924 79 L HN 0.338 nan 8.230 nan 0.000 0.444 80 G N 0.354 109.166 108.800 0.020 0.000 2.418 80 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 80 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 80 G C 1.160 176.050 174.900 -0.015 0.000 1.158 80 G CA 0.242 45.352 45.100 0.016 0.000 0.771 80 G HN 0.334 nan 8.290 nan 0.000 0.545 81 I N 1.363 121.899 120.570 -0.055 0.000 2.882 81 I HA 0.331 4.501 4.170 -0.000 0.000 0.276 81 I C 1.244 177.295 176.117 -0.111 0.000 1.096 81 I CA 0.448 61.676 61.300 -0.120 0.000 1.872 81 I CB -0.132 37.773 38.000 -0.158 0.000 1.383 81 I HN 0.286 nan 8.210 nan 0.000 0.758 82 A N 1.144 123.931 122.820 -0.055 0.000 2.407 82 A HA 0.105 4.425 4.320 -0.000 0.000 0.191 82 A C 1.674 179.270 177.584 0.021 0.000 2.583 82 A CA -0.360 51.663 52.037 -0.022 0.000 1.367 82 A CB -0.008 18.999 19.000 0.012 0.000 0.898 82 A HN 0.351 nan 8.150 nan 0.000 0.446 83 R N -0.138 120.378 120.500 0.026 0.000 2.265 83 R HA 0.328 4.668 4.340 -0.000 0.000 0.194 83 R C 1.995 178.338 176.300 0.071 0.000 0.931 83 R CA 0.951 57.074 56.100 0.039 0.000 1.032 83 R CB 0.200 30.515 30.300 0.025 0.000 0.980 83 R HN 0.478 nan 8.270 nan 0.000 0.497 84 A N 0.645 123.514 122.820 0.082 0.000 1.924 84 A HA -0.025 4.295 4.320 -0.000 0.000 0.211 84 A C 1.619 179.254 177.584 0.085 0.000 1.198 84 A CA 0.232 52.358 52.037 0.148 0.000 0.657 84 A CB -0.113 18.978 19.000 0.151 0.000 0.852 84 A HN 0.182 nan 8.150 nan 0.000 0.454 85 L N 0.151 121.376 121.223 0.003 0.000 2.642 85 L HA 0.028 4.368 4.340 -0.000 0.000 0.236 85 L C 1.750 178.707 176.870 0.145 0.000 1.169 85 L CA 1.093 55.951 54.840 0.030 0.000 0.851 85 L CB -0.434 41.584 42.059 -0.067 0.000 0.968 85 L HN 0.181 nan 8.230 nan 0.000 0.453 86 V N -1.616 118.355 119.914 0.095 0.000 3.125 86 V HA -0.067 4.053 4.120 -0.000 0.000 0.249 86 V C 2.074 178.193 176.094 0.042 0.000 1.113 86 V CA 0.919 63.273 62.300 0.091 0.000 1.106 86 V CB 0.345 32.208 31.823 0.067 0.000 0.768 86 V HN 0.572 nan 8.190 nan 0.000 0.468 87 Q N -1.049 118.770 119.800 0.031 0.000 2.163 87 Q HA -0.139 4.201 4.340 -0.000 0.000 0.198 87 Q C 2.040 177.919 176.000 -0.202 0.000 0.954 87 Q CA 1.789 57.603 55.803 0.018 0.000 0.851 87 Q CB -0.209 28.650 28.738 0.201 0.000 0.928 87 Q HN 0.819 nan 8.270 nan 0.000 0.459 88 Y N 1.374 121.235 120.300 -0.732 0.000 2.128 88 Y HA -0.168 4.382 4.550 -0.000 0.000 0.284 88 Y C 0.474 176.186 175.900 -0.315 0.000 1.154 88 Y CA 1.365 58.852 58.100 -1.022 0.000 1.149 88 Y CB 0.297 38.238 38.460 -0.865 0.000 0.976 88 Y HN -0.016 nan 8.280 nan 0.000 0.505 89 N N 0.063 118.616 118.700 -0.243 0.000 2.685 89 N HA 0.214 4.954 4.740 -0.000 0.000 0.252 89 N C -2.731 172.697 175.510 -0.136 0.000 1.261 89 N CA -2.100 50.733 53.050 -0.362 0.000 0.768 89 N CB 1.106 39.209 38.487 -0.640 0.000 1.304 89 N HN -0.012 nan 8.380 nan 0.000 0.536 90 P HA 0.079 nan 4.420 nan 0.000 0.251 90 P C -0.403 176.865 177.300 -0.054 0.000 1.251 90 P CA 0.586 63.661 63.100 -0.042 0.000 0.763 90 P CB 0.400 32.075 31.700 -0.042 0.000 1.067 91 D N -1.955 118.365 120.400 -0.134 0.000 2.367 91 D HA -0.003 4.637 4.640 -0.000 0.000 0.207 91 D C 1.633 177.901 176.300 -0.052 0.000 1.034 91 D CA 0.364 54.288 54.000 -0.126 0.000 0.861 91 D CB -0.661 40.013 40.800 -0.211 0.000 0.943 91 D HN 0.268 nan 8.370 nan 0.000 0.515 92 Y N 1.033 121.339 120.300 0.011 0.000 2.439 92 Y HA -0.049 4.501 4.550 -0.000 0.000 0.292 92 Y C 2.180 178.100 175.900 0.034 0.000 1.130 92 Y CA 0.282 58.403 58.100 0.035 0.000 1.254 92 Y CB 0.192 38.688 38.460 0.059 0.000 1.000 92 Y HN -0.110 nan 8.280 nan 0.000 0.554 93 R N 0.182 120.785 120.500 0.172 0.000 2.113 93 R HA -0.250 4.090 4.340 -0.000 0.000 0.244 93 R C 2.404 178.761 176.300 0.095 0.000 1.142 93 R CA 1.428 57.594 56.100 0.110 0.000 0.953 93 R CB -0.751 29.589 30.300 0.066 0.000 0.860 93 R HN 0.279 nan 8.270 nan 0.000 0.438 94 A N 0.505 123.374 122.820 0.082 0.000 2.178 94 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 94 A C 1.846 179.476 177.584 0.077 0.000 1.157 94 A CA 1.372 53.447 52.037 0.063 0.000 0.689 94 A CB 0.002 19.028 19.000 0.042 0.000 0.787 94 A HN 0.096 nan 8.150 nan 0.000 0.465 95 K N -2.223 118.245 120.400 0.112 0.000 2.521 95 K HA 0.349 4.669 4.320 -0.000 0.000 0.213 95 K C 0.991 177.657 176.600 0.109 0.000 1.223 95 K CA 0.031 56.383 56.287 0.108 0.000 1.013 95 K CB 0.055 32.633 32.500 0.131 0.000 1.017 95 K HN 0.239 nan 8.250 nan 0.000 0.591 96 L N 0.593 121.888 121.223 0.120 0.000 2.416 96 L HA 0.272 4.612 4.340 -0.000 0.000 0.216 96 L C 1.832 178.778 176.870 0.127 0.000 1.098 96 L CA 1.276 56.191 54.840 0.127 0.000 0.840 96 L CB -0.063 42.064 42.059 0.115 0.000 0.981 96 L HN 0.054 nan 8.230 nan 0.000 0.462 97 K N 0.109 120.560 120.400 0.085 0.000 2.007 97 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 97 K C -0.716 175.895 176.600 0.018 0.000 1.047 97 K CA 1.251 57.568 56.287 0.049 0.000 0.937 97 K CB -0.934 31.589 32.500 0.039 0.000 0.718 97 K HN 0.177 nan 8.250 nan 0.000 0.438 98 P HA -0.141 nan 4.420 nan 0.000 0.229 98 P C 0.759 178.042 177.300 -0.029 0.000 1.150 98 P CA 0.793 63.892 63.100 -0.001 0.000 0.765 98 P CB 0.135 31.845 31.700 0.015 0.000 0.783 99 L N -2.497 118.710 121.223 -0.027 0.000 2.168 99 L HA 0.214 4.554 4.340 -0.000 0.000 0.203 99 L C 1.917 178.576 176.870 -0.352 0.000 1.078 99 L CA 2.051 56.804 54.840 -0.145 0.000 0.780 99 L CB -1.762 40.334 42.059 0.061 0.000 0.939 99 L HN 0.181 nan 8.230 nan 0.000 0.451 100 G N -1.037 107.632 108.800 -0.218 0.000 2.163 100 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.213 100 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.213 100 G C 0.594 175.376 174.900 -0.197 0.000 0.991 100 G CA -0.033 44.945 45.100 -0.203 0.000 0.653 100 G HN 0.273 nan 8.290 nan 0.000 0.518 101 F N 0.675 120.620 119.950 -0.009 0.000 2.729 101 F HA 0.283 4.810 4.527 -0.000 0.000 0.299 101 F C 1.547 177.340 175.800 -0.011 0.000 1.292 101 F CA 0.979 58.971 58.000 -0.013 0.000 1.450 101 F CB 0.178 39.164 39.000 -0.023 0.000 1.109 101 F HN 0.267 nan 8.300 nan 0.000 0.561 102 L N -3.069 118.212 121.223 0.097 0.000 3.510 102 L HA 0.360 4.700 4.340 -0.000 0.000 0.324 102 L C -0.282 176.604 176.870 0.028 0.000 1.307 102 L CA -0.208 54.672 54.840 0.067 0.000 1.011 102 L CB -0.707 41.392 42.059 0.066 0.000 1.422 102 L HN -0.303 nan 8.230 nan 0.000 0.617 103 T N 1.289 115.848 114.554 0.008 0.000 2.864 103 T HA 0.335 4.685 4.350 -0.000 0.000 0.310 103 T C -0.034 174.663 174.700 -0.005 0.000 1.040 103 T CA -0.337 61.758 62.100 -0.007 0.000 0.977 103 T CB 1.717 70.568 68.868 -0.029 0.000 0.976 103 T HN 0.139 nan 8.240 nan 0.000 0.459 104 R N 3.265 123.765 120.500 0.001 0.000 2.543 104 R HA -0.038 4.302 4.340 -0.000 0.000 0.348 104 R C -0.253 176.045 176.300 -0.004 0.000 0.981 104 R CA -0.205 55.897 56.100 0.003 0.000 1.019 104 R CB -0.304 29.997 30.300 0.002 0.000 0.944 104 R HN 0.575 nan 8.270 nan 0.000 0.425 105 D N 3.382 123.780 120.400 -0.004 0.000 2.426 105 D HA -0.054 4.586 4.640 -0.000 0.000 0.261 105 D C 0.254 176.550 176.300 -0.007 0.000 1.245 105 D CA 0.359 54.353 54.000 -0.009 0.000 0.917 105 D CB 0.726 41.520 40.800 -0.009 0.000 1.123 105 D HN 0.523 nan 8.370 nan 0.000 0.508 106 A N 5.283 128.098 122.820 -0.009 0.000 2.370 106 A HA 0.092 4.412 4.320 -0.000 0.000 0.238 106 A C 0.780 178.358 177.584 -0.009 0.000 1.289 106 A CA -0.283 51.749 52.037 -0.008 0.000 0.885 106 A CB -0.022 18.973 19.000 -0.008 0.000 0.961 106 A HN 0.501 nan 8.150 nan 0.000 0.499 107 R N -0.078 120.417 120.500 -0.009 0.000 2.389 107 R HA 0.481 4.821 4.340 -0.000 0.000 0.295 107 R C -0.733 175.562 176.300 -0.008 0.000 1.075 107 R CA -0.059 56.036 56.100 -0.010 0.000 1.005 107 R CB 0.937 31.230 30.300 -0.011 0.000 0.987 107 R HN 0.140 nan 8.270 nan 0.000 0.452 108 V N 1.676 121.586 119.914 -0.008 0.000 3.156 108 V HA 0.277 4.397 4.120 -0.000 0.000 0.310 108 V C 0.040 176.130 176.094 -0.008 0.000 1.234 108 V CA -1.163 61.133 62.300 -0.007 0.000 1.065 108 V CB 1.964 33.783 31.823 -0.006 0.000 1.088 108 V HN 0.413 nan 8.190 nan 0.000 0.451 109 V N 1.153 121.063 119.914 -0.007 0.000 2.740 109 V HA 0.140 4.260 4.120 -0.000 0.000 0.303 109 V C 0.339 176.427 176.094 -0.010 0.000 1.054 109 V CA 0.250 62.546 62.300 -0.007 0.000 1.106 109 V CB 0.910 32.730 31.823 -0.005 0.000 0.957 109 V HN 0.879 nan 8.190 nan 0.000 0.486 110 E N 4.027 124.221 120.200 -0.011 0.000 2.231 110 E HA 0.325 4.675 4.350 -0.000 0.000 0.277 110 E C -0.017 176.571 176.600 -0.020 0.000 0.999 110 E CA -0.793 55.597 56.400 -0.016 0.000 0.827 110 E CB 1.343 31.034 29.700 -0.016 0.000 1.101 110 E HN 0.517 nan 8.360 nan 0.000 0.393 111 R N 2.452 122.934 120.500 -0.030 0.000 2.583 111 R HA -0.072 4.268 4.340 -0.000 0.000 0.274 111 R C 0.022 176.296 176.300 -0.044 0.000 0.998 111 R CA 0.162 56.239 56.100 -0.039 0.000 1.081 111 R CB 0.521 30.787 30.300 -0.057 0.000 0.940 111 R HN 0.228 nan 8.270 nan 0.000 0.413 112 K N 4.739 125.117 120.400 -0.037 0.000 2.349 112 K HA 0.061 4.381 4.320 -0.000 0.000 0.289 112 K C -0.961 175.600 176.600 -0.065 0.000 1.064 112 K CA 0.198 56.467 56.287 -0.031 0.000 0.947 112 K CB 0.500 32.995 32.500 -0.009 0.000 1.007 112 K HN 0.466 nan 8.250 nan 0.000 0.478 113 K N 4.876 125.229 120.400 -0.078 0.000 2.211 113 K HA 0.133 4.453 4.320 -0.000 0.000 0.275 113 K C -0.339 176.218 176.600 -0.073 0.000 1.024 113 K CA -0.839 55.348 56.287 -0.167 0.000 0.887 113 K CB 0.468 32.874 32.500 -0.156 0.000 1.084 113 K HN 0.345 nan 8.250 nan 0.000 0.463 114 Y N 0.282 120.569 120.300 -0.022 0.000 2.788 114 Y HA 0.198 4.748 4.550 -0.000 0.000 0.341 114 Y C 1.167 177.042 175.900 -0.042 0.000 1.258 114 Y CA -0.386 57.694 58.100 -0.033 0.000 1.503 114 Y CB -0.436 38.008 38.460 -0.027 0.000 1.325 114 Y HN 0.873 nan 8.280 nan 0.000 0.614 115 G N 0.905 109.808 108.800 0.170 0.000 2.143 115 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.249 115 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.249 115 G C -0.035 174.862 174.900 -0.005 0.000 0.981 115 G CA 0.250 45.384 45.100 0.057 0.000 0.665 115 G HN 0.751 nan 8.290 nan 0.000 0.528 116 K N -2.070 118.309 120.400 -0.035 0.000 2.430 116 K HA 0.583 4.903 4.320 -0.000 0.000 0.268 116 K C 0.489 176.985 176.600 -0.174 0.000 1.043 116 K CA -0.899 55.341 56.287 -0.079 0.000 0.899 116 K CB 0.930 33.443 32.500 0.023 0.000 1.472 116 K HN 0.078 nan 8.250 nan 0.000 0.451 117 H N 0.657 119.746 119.070 0.033 0.000 2.355 117 H HA 0.160 4.716 4.556 -0.000 0.000 0.312 117 H C 0.072 175.410 175.328 0.017 0.000 1.051 117 H CA 0.736 56.799 56.048 0.025 0.000 1.389 117 H CB 0.738 30.514 29.762 0.023 0.000 1.455 117 H HN 0.178 nan 8.280 nan 0.000 0.575 118 K N 0.767 121.263 120.400 0.160 0.000 3.122 118 K HA 0.421 4.741 4.320 -0.000 0.000 0.193 118 K C 0.262 176.891 176.600 0.047 0.000 1.141 118 K CA 0.335 56.671 56.287 0.082 0.000 0.975 118 K CB 1.558 34.097 32.500 0.065 0.000 1.173 118 K HN 0.299 nan 8.250 nan 0.000 0.546 119 A N 0.967 123.806 122.820 0.031 0.000 1.260 119 A HA -0.376 3.944 4.320 -0.000 0.000 0.276 119 A C 1.593 179.185 177.584 0.015 0.000 1.132 119 A CA 1.963 54.004 52.037 0.007 0.000 1.094 119 A CB -0.986 18.013 19.000 -0.002 0.000 1.471 119 A HN 0.557 nan 8.150 nan 0.000 0.723 120 R N -0.625 119.888 120.500 0.023 0.000 2.223 120 R HA 0.118 4.458 4.340 -0.000 0.000 0.198 120 R C 1.120 177.449 176.300 0.048 0.000 0.984 120 R CA 0.181 56.297 56.100 0.027 0.000 1.018 120 R CB 0.099 30.410 30.300 0.017 0.000 0.945 120 R HN 0.522 nan 8.270 nan 0.000 0.479 121 R N 1.949 122.489 120.500 0.066 0.000 2.316 121 R HA 0.230 4.570 4.340 -0.000 0.000 0.314 121 R C -1.039 175.353 176.300 0.153 0.000 1.069 121 R CA 0.147 56.301 56.100 0.091 0.000 0.959 121 R CB 0.920 31.269 30.300 0.081 0.000 0.987 121 R HN 0.038 nan 8.270 nan 0.000 0.446 122 A N 7.094 130.002 122.820 0.146 0.000 2.312 122 A HA 0.579 4.899 4.320 -0.000 0.000 0.326 122 A C -2.107 175.626 177.584 0.247 0.000 1.172 122 A CA -1.592 50.547 52.037 0.171 0.000 0.821 122 A CB 0.682 19.758 19.000 0.127 0.000 1.166 122 A HN 0.581 nan 8.150 nan 0.000 0.493 123 P HA 0.044 nan 4.420 nan 0.000 0.270 123 P C -0.460 177.001 177.300 0.269 0.000 1.227 123 P CA -0.048 63.263 63.100 0.353 0.000 0.788 123 P CB 0.506 32.341 31.700 0.225 0.000 0.926 124 Q N 0.679 120.612 119.800 0.222 0.000 2.185 124 Q HA 0.457 4.797 4.340 -0.000 0.000 0.225 124 Q C -1.281 174.885 176.000 0.277 0.000 0.983 124 Q CA -0.635 55.265 55.803 0.162 0.000 0.950 124 Q CB 0.757 29.522 28.738 0.045 0.000 1.176 124 Q HN 0.582 nan 8.270 nan 0.000 0.510 125 Y N -2.559 117.757 120.300 0.027 0.000 2.452 125 Y HA 0.403 4.953 4.550 -0.000 0.000 0.323 125 Y C -1.554 174.354 175.900 0.014 0.000 1.244 125 Y CA -1.014 57.098 58.100 0.021 0.000 1.158 125 Y CB 0.586 39.059 38.460 0.021 0.000 1.332 125 Y HN 0.448 nan 8.280 nan 0.000 0.456 126 S N 3.683 119.398 115.700 0.025 0.000 2.525 126 S HA 0.379 4.849 4.470 -0.000 0.000 0.290 126 S C 0.540 175.190 174.600 0.084 0.000 1.152 126 S CA -0.624 57.557 58.200 -0.032 0.000 1.072 126 S CB 1.371 64.558 63.200 -0.021 0.000 1.027 126 S HN 0.899 nan 8.310 nan 0.000 0.500 127 K N 2.995 123.429 120.400 0.057 0.000 2.011 127 K HA 0.045 4.365 4.320 -0.000 0.000 0.215 127 K C 0.791 177.435 176.600 0.073 0.000 0.978 127 K CA 0.551 56.901 56.287 0.104 0.000 1.028 127 K CB -0.233 32.307 32.500 0.067 0.000 0.968 127 K HN 0.637 nan 8.250 nan 0.000 0.511 128 R N 0.000 120.527 120.500 0.045 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.120 56.100 0.033 0.000 0.921 128 R CB 0.000 30.313 30.300 0.021 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535