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 2xqe_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 0.001 0.000 1.155 2 P CA 0.000 63.100 63.100 0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 0.000 0.000 0.726 3 R N 2.087 122.588 120.500 0.001 0.000 2.893 3 R HA 0.553 4.893 4.340 -0.000 0.000 0.243 3 R C -0.103 176.198 176.300 0.001 0.000 1.481 3 R CA -0.102 55.999 56.100 0.001 0.000 1.250 3 R CB -0.124 30.177 30.300 0.001 0.000 1.213 3 R HN 0.330 nan 8.270 nan 0.000 0.609 4 A N 6.093 128.914 122.820 0.001 0.000 2.797 4 A HA 0.079 4.399 4.320 -0.000 0.000 0.296 4 A C 0.480 178.064 177.584 0.001 0.000 1.580 4 A CA -0.459 51.579 52.037 0.000 0.000 1.277 4 A CB -0.233 18.767 19.000 -0.000 0.000 1.101 4 A HN 0.832 nan 8.150 nan 0.000 0.562 5 K N 0.983 121.383 120.400 0.001 0.000 2.181 5 K HA 0.128 4.448 4.320 -0.000 0.000 0.239 5 K C 0.595 177.196 176.600 0.002 0.000 1.073 5 K CA 0.513 56.801 56.287 0.002 0.000 0.839 5 K CB -0.124 32.378 32.500 0.003 0.000 1.116 5 K HN 0.238 nan 8.250 nan 0.000 0.518 6 T N -0.380 114.175 114.554 0.003 0.000 2.737 6 T HA 0.010 4.360 4.350 -0.000 0.000 0.265 6 T C 1.283 175.984 174.700 0.002 0.000 1.038 6 T CA 1.384 63.486 62.100 0.002 0.000 1.144 6 T CB -0.837 68.034 68.868 0.006 0.000 0.866 6 T HN 0.911 nan 8.240 nan 0.000 0.434 7 G N 0.208 109.011 108.800 0.005 0.000 2.687 7 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.303 7 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.303 7 G C 0.894 175.798 174.900 0.007 0.000 1.209 7 G CA 0.382 45.485 45.100 0.005 0.000 0.968 7 G HN 0.695 nan 8.290 nan 0.000 0.549 8 V N 1.628 121.545 119.914 0.005 0.000 3.398 8 V HA 0.273 4.393 4.120 -0.000 0.000 0.298 8 V C 2.411 178.507 176.094 0.003 0.000 1.496 8 V CA 1.532 63.836 62.300 0.007 0.000 1.044 8 V CB 0.703 32.529 31.823 0.005 0.000 0.880 8 V HN 1.294 nan 8.190 nan 0.000 0.443 9 V N -0.642 119.270 119.914 -0.003 0.000 2.295 9 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 9 V C 2.388 178.467 176.094 -0.024 0.000 1.049 9 V CA 2.274 64.566 62.300 -0.013 0.000 1.024 9 V CB -1.111 30.701 31.823 -0.017 0.000 0.648 9 V HN 0.507 nan 8.190 nan 0.000 0.447 10 R N 0.128 120.613 120.500 -0.024 0.000 2.064 10 R HA -0.124 4.216 4.340 -0.000 0.000 0.228 10 R C 2.739 179.037 176.300 -0.004 0.000 1.144 10 R CA 1.704 57.772 56.100 -0.053 0.000 0.932 10 R CB -0.485 29.800 30.300 -0.025 0.000 0.833 10 R HN 0.430 nan 8.270 nan 0.000 0.429 11 R N 0.800 121.333 120.500 0.054 0.000 2.165 11 R HA -0.248 4.092 4.340 -0.000 0.000 0.254 11 R C 2.123 178.465 176.300 0.070 0.000 1.153 11 R CA 2.058 58.209 56.100 0.085 0.000 0.971 11 R CB -0.213 30.117 30.300 0.050 0.000 0.878 11 R HN 0.307 nan 8.270 nan 0.000 0.449 12 R N 0.093 120.610 120.500 0.029 0.000 2.064 12 R HA -0.079 4.261 4.340 -0.000 0.000 0.228 12 R C 2.146 178.455 176.300 0.015 0.000 1.144 12 R CA 1.420 57.531 56.100 0.018 0.000 0.932 12 R CB -0.343 29.958 30.300 0.001 0.000 0.833 12 R HN 0.080 nan 8.270 nan 0.000 0.429 13 K N 0.402 120.787 120.400 -0.025 0.000 2.366 13 K HA -0.186 4.134 4.320 -0.000 0.000 0.202 13 K C 1.715 178.292 176.600 -0.038 0.000 1.045 13 K CA 1.552 57.803 56.287 -0.059 0.000 0.934 13 K CB -0.583 31.844 32.500 -0.122 0.000 0.746 13 K HN 0.548 nan 8.250 nan 0.000 0.470 14 H N 0.668 119.734 119.070 -0.007 0.000 2.320 14 H HA 0.034 4.590 4.556 -0.000 0.000 0.309 14 H C 1.941 177.262 175.328 -0.012 0.000 1.057 14 H CA 0.992 57.035 56.048 -0.009 0.000 1.374 14 H CB 0.251 30.011 29.762 -0.003 0.000 1.421 14 H HN 0.210 nan 8.280 nan 0.000 0.532 15 K N 1.343 121.822 120.400 0.131 0.000 2.442 15 K HA -0.118 4.202 4.320 -0.000 0.000 0.199 15 K C 1.430 178.050 176.600 0.032 0.000 1.044 15 K CA 1.307 57.627 56.287 0.055 0.000 0.941 15 K CB 0.030 32.551 32.500 0.035 0.000 0.759 15 K HN 0.227 nan 8.250 nan 0.000 0.472 16 K N 0.462 120.883 120.400 0.035 0.000 2.062 16 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 16 K C 1.845 178.449 176.600 0.007 0.000 1.051 16 K CA 1.072 57.366 56.287 0.012 0.000 0.941 16 K CB -0.095 32.407 32.500 0.004 0.000 0.719 16 K HN 0.055 nan 8.250 nan 0.000 0.440 17 I N 1.145 121.730 120.570 0.024 0.000 2.439 17 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 17 I C 1.893 178.017 176.117 0.011 0.000 1.139 17 I CA 0.886 62.194 61.300 0.013 0.000 1.438 17 I CB -0.203 37.812 38.000 0.024 0.000 1.085 17 I HN 0.105 nan 8.210 nan 0.000 0.427 18 L N 0.455 121.687 121.223 0.015 0.000 2.079 18 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 18 L C 2.347 179.200 176.870 -0.028 0.000 1.081 18 L CA 1.849 56.688 54.840 -0.002 0.000 0.752 18 L CB -1.170 40.887 42.059 -0.004 0.000 0.896 18 L HN 0.361 nan 8.230 nan 0.000 0.433 19 K N -0.817 119.567 120.400 -0.026 0.000 2.007 19 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 19 K C 1.893 178.455 176.600 -0.063 0.000 1.047 19 K CA 0.486 56.748 56.287 -0.042 0.000 0.937 19 K CB -0.139 32.345 32.500 -0.027 0.000 0.718 19 K HN 0.117 nan 8.250 nan 0.000 0.438 20 L N 0.676 121.873 121.223 -0.044 0.000 2.447 20 L HA -0.083 4.257 4.340 -0.000 0.000 0.225 20 L C 0.982 177.802 176.870 -0.083 0.000 1.148 20 L CA 1.192 56.004 54.840 -0.047 0.000 0.808 20 L CB -0.666 41.380 42.059 -0.022 0.000 0.928 20 L HN 0.113 nan 8.230 nan 0.000 0.448 21 A N -0.819 121.933 122.820 -0.114 0.000 2.959 21 A HA 0.237 4.557 4.320 -0.000 0.000 0.280 21 A C 0.213 177.544 177.584 -0.422 0.000 0.953 21 A CA -0.486 51.391 52.037 -0.266 0.000 1.047 21 A CB 0.097 19.203 19.000 0.177 0.000 1.147 21 A HN -0.111 nan 8.150 nan 0.000 0.489 22 K N -0.040 120.142 120.400 -0.365 0.000 2.185 22 K HA 0.494 4.814 4.320 -0.000 0.000 0.271 22 K C 1.046 177.442 176.600 -0.339 0.000 1.013 22 K CA 0.708 56.842 56.287 -0.256 0.000 0.943 22 K CB 1.131 33.539 32.500 -0.152 0.000 0.998 22 K HN 1.142 nan 8.250 nan 0.000 0.468 23 G N 2.107 110.803 108.800 -0.174 0.000 2.149 23 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.235 23 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.235 23 G C -0.440 174.492 174.900 0.053 0.000 1.018 23 G CA -0.104 44.943 45.100 -0.088 0.000 0.728 23 G HN 0.560 nan 8.290 nan 0.000 0.508 24 Y N -0.888 119.441 120.300 0.049 0.000 2.360 24 Y HA 0.443 4.993 4.550 -0.000 0.000 0.337 24 Y C 0.994 176.972 175.900 0.130 0.000 1.039 24 Y CA -1.617 56.542 58.100 0.098 0.000 1.109 24 Y CB 0.957 39.462 38.460 0.074 0.000 1.201 24 Y HN 0.305 nan 8.280 nan 0.000 0.458 25 W N 4.010 125.412 121.300 0.169 0.000 2.253 25 W HA 0.077 4.737 4.660 -0.000 0.000 0.348 25 W C 0.812 177.370 176.519 0.064 0.000 1.267 25 W CA 1.952 59.349 57.345 0.086 0.000 1.298 25 W CB 0.218 29.710 29.460 0.054 0.000 1.181 25 W HN 0.914 nan 8.180 nan 0.000 0.585 26 G N 3.725 112.367 108.800 -0.263 0.000 2.699 26 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.347 26 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.347 26 G C 0.250 175.170 174.900 0.033 0.000 1.225 26 G CA 1.260 46.330 45.100 -0.050 0.000 0.973 26 G HN 0.590 nan 8.290 nan 0.000 0.551 27 L N 1.432 122.715 121.223 0.099 0.000 2.640 27 L HA 0.366 4.706 4.340 -0.000 0.000 0.230 27 L C 2.539 179.460 176.870 0.086 0.000 1.123 27 L CA 0.519 55.400 54.840 0.067 0.000 0.900 27 L CB 0.193 42.283 42.059 0.050 0.000 1.146 27 L HN 0.435 nan 8.230 nan 0.000 0.484 28 R N -0.527 120.049 120.500 0.126 0.000 2.357 28 R HA 0.031 4.371 4.340 -0.000 0.000 0.202 28 R C 0.922 177.340 176.300 0.197 0.000 1.047 28 R CA 0.967 57.132 56.100 0.108 0.000 1.034 28 R CB -0.129 30.204 30.300 0.054 0.000 0.875 28 R HN 0.401 nan 8.270 nan 0.000 0.473 29 S N -1.437 114.371 115.700 0.180 0.000 3.082 29 S HA 0.261 4.731 4.470 -0.000 0.000 0.253 29 S C 0.590 175.226 174.600 0.060 0.000 0.961 29 S CA -0.725 57.574 58.200 0.165 0.000 1.129 29 S CB 0.567 63.870 63.200 0.172 0.000 1.083 29 S HN -0.005 nan 8.310 nan 0.000 0.605 30 K N 0.822 121.246 120.400 0.041 0.000 2.567 30 K HA 0.279 4.599 4.320 -0.000 0.000 0.218 30 K C 0.235 176.828 176.600 -0.012 0.000 1.440 30 K CA 0.152 56.441 56.287 0.004 0.000 0.995 30 K CB 0.807 33.304 32.500 -0.004 0.000 1.186 30 K HN 0.323 nan 8.250 nan 0.000 0.593 31 S N 0.816 116.516 115.700 0.000 0.000 2.410 31 S HA 0.419 4.889 4.470 -0.000 0.000 0.304 31 S C 1.233 175.808 174.600 -0.043 0.000 1.095 31 S CA -0.428 57.758 58.200 -0.023 0.000 1.089 31 S CB -0.491 62.709 63.200 -0.000 0.000 0.968 31 S HN 0.232 nan 8.310 nan 0.000 0.480 32 F N 4.767 124.644 119.950 -0.122 0.000 2.481 32 F HA 0.005 4.532 4.527 -0.000 0.000 0.297 32 F C 2.167 177.927 175.800 -0.067 0.000 1.095 32 F CA 1.386 59.272 58.000 -0.190 0.000 1.465 32 F CB -0.947 37.658 39.000 -0.657 0.000 1.098 32 F HN 0.828 nan 8.300 nan 0.000 0.585 33 R N -0.838 119.644 120.500 -0.030 0.000 2.119 33 R HA 0.044 4.384 4.340 -0.000 0.000 0.202 33 R C 2.210 178.530 176.300 0.034 0.000 1.114 33 R CA 0.261 56.378 56.100 0.028 0.000 1.089 33 R CB -0.204 30.113 30.300 0.028 0.000 1.000 33 R HN 0.285 nan 8.270 nan 0.000 0.487 34 K N 1.075 121.489 120.400 0.023 0.000 2.360 34 K HA -0.009 4.311 4.320 -0.000 0.000 0.201 34 K C 1.719 178.329 176.600 0.017 0.000 1.046 34 K CA 0.952 57.255 56.287 0.026 0.000 0.945 34 K CB -0.001 32.517 32.500 0.031 0.000 0.750 34 K HN 0.139 nan 8.250 nan 0.000 0.464 35 A N 1.715 124.548 122.820 0.022 0.000 1.823 35 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 35 A C 2.263 179.825 177.584 -0.037 0.000 1.225 35 A CA 1.183 53.242 52.037 0.036 0.000 0.604 35 A CB -0.655 18.374 19.000 0.048 0.000 0.878 35 A HN 0.224 nan 8.150 nan 0.000 0.450 36 R N -0.084 120.368 120.500 -0.079 0.000 2.159 36 R HA -0.270 4.070 4.340 -0.000 0.000 0.252 36 R C 2.066 178.141 176.300 -0.375 0.000 1.144 36 R CA 2.296 58.222 56.100 -0.289 0.000 0.961 36 R CB -0.424 29.777 30.300 -0.166 0.000 0.877 36 R HN 0.735 nan 8.270 nan 0.000 0.444 37 E N -1.128 119.052 120.200 -0.034 0.000 2.058 37 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 37 E C 1.870 178.492 176.600 0.038 0.000 0.997 37 E CA 2.080 58.562 56.400 0.136 0.000 0.801 37 E CB -0.051 29.709 29.700 0.101 0.000 0.746 37 E HN 0.454 nan 8.360 nan 0.000 0.450 38 T N 1.299 115.807 114.554 -0.076 0.000 2.951 38 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 38 T C 1.912 176.514 174.700 -0.165 0.000 1.073 38 T CA 0.500 62.492 62.100 -0.180 0.000 1.134 38 T CB -0.045 68.584 68.868 -0.399 0.000 0.884 38 T HN 0.080 nan 8.240 nan 0.000 0.479 39 L N -0.143 120.998 121.223 -0.138 0.000 2.017 39 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 39 L C 2.255 179.063 176.870 -0.103 0.000 1.073 39 L CA 1.537 56.311 54.840 -0.109 0.000 0.745 39 L CB -0.695 41.240 42.059 -0.206 0.000 0.894 39 L HN 0.263 nan 8.230 nan 0.000 0.432 40 F N 0.093 120.013 119.950 -0.050 0.000 2.184 40 F HA -0.327 4.200 4.527 -0.000 0.000 0.301 40 F C 2.570 178.271 175.800 -0.165 0.000 1.076 40 F CA 0.717 58.668 58.000 -0.081 0.000 1.295 40 F CB -0.403 38.554 39.000 -0.072 0.000 1.026 40 F HN 0.119 nan 8.300 nan 0.000 0.494 41 A N 0.335 123.127 122.820 -0.046 0.000 1.825 41 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 41 A C 2.411 179.741 177.584 -0.424 0.000 1.206 41 A CA 1.674 53.513 52.037 -0.330 0.000 0.609 41 A CB -1.463 17.381 19.000 -0.259 0.000 0.851 41 A HN 0.294 nan 8.150 nan 0.000 0.445 42 A N -0.587 122.140 122.820 -0.155 0.000 1.870 42 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 42 A C 2.583 180.173 177.584 0.010 0.000 1.224 42 A CA 2.742 54.788 52.037 0.016 0.000 0.650 42 A CB -1.813 17.261 19.000 0.122 0.000 0.836 42 A HN 1.177 nan 8.150 nan 0.000 0.454 43 G N -0.516 108.293 108.800 0.015 0.000 2.596 43 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.223 43 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.223 43 G C 1.579 176.508 174.900 0.048 0.000 1.120 43 G CA 1.434 46.561 45.100 0.045 0.000 0.752 43 G HN 0.577 nan 8.290 nan 0.000 0.596 44 N N -0.354 118.320 118.700 -0.043 0.000 2.124 44 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 44 N C 2.072 177.559 175.510 -0.038 0.000 1.045 44 N CA 0.959 53.974 53.050 -0.059 0.000 0.846 44 N CB -0.390 37.984 38.487 -0.189 0.000 1.020 44 N HN 0.521 nan 8.380 nan 0.000 0.432 45 Y N 1.859 122.078 120.300 -0.135 0.000 2.096 45 Y HA -0.350 4.200 4.550 -0.000 0.000 0.276 45 Y C 2.510 178.200 175.900 -0.350 0.000 1.209 45 Y CA 0.855 58.733 58.100 -0.370 0.000 1.137 45 Y CB -0.317 38.024 38.460 -0.199 0.000 0.956 45 Y HN 0.153 nan 8.280 nan 0.000 0.506 46 A N 0.534 123.423 122.820 0.115 0.000 1.844 46 A HA -0.311 4.009 4.320 -0.000 0.000 0.214 46 A C 1.903 179.591 177.584 0.173 0.000 1.217 46 A CA 1.798 53.927 52.037 0.154 0.000 0.644 46 A CB -1.745 17.339 19.000 0.139 0.000 0.850 46 A HN 0.567 nan 8.150 nan 0.000 0.456 47 Y N 0.734 121.041 120.300 0.011 0.000 2.024 47 Y HA -0.393 4.157 4.550 -0.000 0.000 0.257 47 Y C 2.796 178.696 175.900 0.000 0.000 1.233 47 Y CA 2.055 60.159 58.100 0.006 0.000 1.087 47 Y CB -1.391 37.066 38.460 -0.004 0.000 0.905 47 Y HN 0.400 nan 8.280 nan 0.000 0.503 48 A N -0.489 122.312 122.820 -0.032 0.000 1.908 48 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 48 A C 2.030 179.631 177.584 0.028 0.000 1.181 48 A CA 2.026 53.965 52.037 -0.163 0.000 0.627 48 A CB -1.048 17.819 19.000 -0.223 0.000 0.818 48 A HN 0.719 nan 8.150 nan 0.000 0.445 49 H N -0.543 118.557 119.070 0.049 0.000 2.436 49 H HA 0.040 4.596 4.556 -0.000 0.000 0.294 49 H C 2.268 177.596 175.328 -0.001 0.000 1.048 49 H CA 1.331 57.381 56.048 0.004 0.000 1.353 49 H CB -0.281 29.484 29.762 0.004 0.000 1.414 49 H HN 0.527 nan 8.280 nan 0.000 0.536 50 R N 0.730 121.338 120.500 0.180 0.000 2.091 50 R HA -0.075 4.265 4.340 -0.000 0.000 0.238 50 R C 1.995 178.349 176.300 0.089 0.000 1.136 50 R CA 1.035 57.204 56.100 0.114 0.000 0.959 50 R CB 0.090 30.470 30.300 0.134 0.000 0.856 50 R HN 0.151 nan 8.270 nan 0.000 0.437 51 K N 0.448 120.925 120.400 0.129 0.000 2.362 51 K HA -0.077 4.243 4.320 -0.000 0.000 0.200 51 K C 1.804 178.424 176.600 0.032 0.000 1.046 51 K CA 0.988 57.330 56.287 0.093 0.000 0.952 51 K CB 0.067 32.629 32.500 0.103 0.000 0.753 51 K HN 0.286 nan 8.250 nan 0.000 0.466 52 R N 0.062 120.575 120.500 0.020 0.000 2.175 52 R HA 0.115 4.455 4.340 -0.000 0.000 0.202 52 R C 2.276 178.498 176.300 -0.130 0.000 1.018 52 R CA 0.088 56.167 56.100 -0.036 0.000 1.029 52 R CB -0.065 30.234 30.300 -0.001 0.000 0.959 52 R HN 0.047 nan 8.270 nan 0.000 0.480 53 R N 2.175 122.580 120.500 -0.158 0.000 2.117 53 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 53 R C 1.399 177.479 176.300 -0.366 0.000 1.143 53 R CA 1.623 57.518 56.100 -0.342 0.000 0.968 53 R CB 0.039 30.174 30.300 -0.274 0.000 0.863 53 R HN 0.071 nan 8.270 nan 0.000 0.444 54 K N -0.167 120.139 120.400 -0.156 0.000 2.362 54 K HA -0.104 4.216 4.320 -0.000 0.000 0.200 54 K C 1.811 178.355 176.600 -0.093 0.000 1.046 54 K CA 1.106 57.353 56.287 -0.067 0.000 0.952 54 K CB 0.073 32.583 32.500 0.016 0.000 0.753 54 K HN 0.351 nan 8.250 nan 0.000 0.466 55 R N 0.162 120.579 120.500 -0.138 0.000 2.254 55 R HA 0.049 4.389 4.340 -0.000 0.000 0.193 55 R C 1.012 177.195 176.300 -0.195 0.000 0.929 55 R CA 0.442 56.468 56.100 -0.123 0.000 1.038 55 R CB 0.082 30.333 30.300 -0.081 0.000 1.009 55 R HN 0.120 nan 8.270 nan 0.000 0.512 56 D N 0.809 121.028 120.400 -0.302 0.000 2.144 56 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 56 D C 1.358 177.486 176.300 -0.287 0.000 0.984 56 D CA 1.350 55.142 54.000 -0.347 0.000 0.834 56 D CB -0.013 40.458 40.800 -0.547 0.000 0.955 56 D HN 0.164 nan 8.370 nan 0.000 0.465 57 F N 0.107 119.765 119.950 -0.486 0.000 2.220 57 F HA 0.128 4.655 4.527 0.000 0.000 0.290 57 F C 2.358 177.476 175.800 -1.137 0.000 1.080 57 F CA -0.093 57.315 58.000 -0.987 0.000 1.318 57 F CB 0.003 38.330 39.000 -1.122 0.000 1.063 57 F HN -0.293 nan 8.300 nan 0.000 0.498 58 R N 0.442 120.671 120.500 -0.452 0.000 2.244 58 R HA -0.217 4.123 4.340 -0.000 0.000 0.252 58 R C 1.914 178.168 176.300 -0.077 0.000 1.177 58 R CA 1.395 57.423 56.100 -0.119 0.000 1.004 58 R CB -0.242 30.061 30.300 0.003 0.000 0.873 58 R HN 0.385 nan 8.270 nan 0.000 0.469 59 R N -0.438 119.953 120.500 -0.182 0.000 2.072 59 R HA 0.135 4.475 4.340 -0.000 0.000 0.214 59 R C 2.099 178.322 176.300 -0.129 0.000 1.168 59 R CA 0.265 56.291 56.100 -0.125 0.000 1.020 59 R CB -0.217 30.011 30.300 -0.120 0.000 0.914 59 R HN 0.089 nan 8.270 nan 0.000 0.449 60 L N 0.466 121.568 121.223 -0.201 0.000 2.563 60 L HA -0.223 4.117 4.340 -0.000 0.000 0.230 60 L C 1.458 178.285 176.870 -0.071 0.000 1.162 60 L CA 0.932 55.680 54.840 -0.153 0.000 0.812 60 L CB -0.355 41.624 42.059 -0.133 0.000 0.935 60 L HN 0.392 nan 8.230 nan 0.000 0.451 61 W N -0.753 120.549 121.300 0.003 0.000 2.846 61 W HA 0.143 4.803 4.660 0.000 0.000 0.273 61 W C 2.276 178.784 176.519 -0.018 0.000 1.081 61 W CA -0.283 57.047 57.345 -0.025 0.000 1.692 61 W CB -0.885 28.572 29.460 -0.005 0.000 1.106 61 W HN -0.079 nan 8.180 nan 0.000 0.577 62 I N 0.888 121.593 120.570 0.225 0.000 2.290 62 I HA -0.347 3.823 4.170 -0.000 0.000 0.253 62 I C 1.964 178.039 176.117 -0.069 0.000 1.112 62 I CA 1.336 62.662 61.300 0.044 0.000 1.377 62 I CB -0.816 37.074 38.000 -0.183 0.000 1.060 62 I HN -0.227 nan 8.210 nan 0.000 0.428 63 V N 0.476 120.367 119.914 -0.039 0.000 2.229 63 V HA -0.246 3.874 4.120 -0.000 0.000 0.243 63 V C 2.476 178.572 176.094 0.003 0.000 1.042 63 V CA 1.675 63.949 62.300 -0.042 0.000 1.000 63 V CB -0.814 30.988 31.823 -0.035 0.000 0.637 63 V HN 0.333 nan 8.190 nan 0.000 0.446 64 R N -0.358 120.156 120.500 0.024 0.000 2.168 64 R HA -0.267 4.073 4.340 -0.000 0.000 0.242 64 R C 2.157 178.451 176.300 -0.010 0.000 1.123 64 R CA 2.370 58.473 56.100 0.006 0.000 0.928 64 R CB -0.902 29.409 30.300 0.018 0.000 0.873 64 R HN 0.351 nan 8.270 nan 0.000 0.434 65 I N 1.179 121.760 120.570 0.018 0.000 2.113 65 I HA -0.386 3.784 4.170 -0.000 0.000 0.242 65 I C 2.144 178.302 176.117 0.068 0.000 1.057 65 I CA 1.610 62.920 61.300 0.017 0.000 1.314 65 I CB -0.835 37.240 38.000 0.125 0.000 1.022 65 I HN 0.316 nan 8.210 nan 0.000 0.408 66 N N -0.110 118.662 118.700 0.120 0.000 2.000 66 N HA -0.273 4.467 4.740 -0.000 0.000 0.198 66 N C 1.983 177.537 175.510 0.074 0.000 1.057 66 N CA 1.550 54.672 53.050 0.121 0.000 0.858 66 N CB -0.173 38.359 38.487 0.075 0.000 1.057 66 N HN 0.382 nan 8.380 nan 0.000 0.423 67 A N 1.008 123.855 122.820 0.046 0.000 1.909 67 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 67 A C 2.316 179.931 177.584 0.052 0.000 1.223 67 A CA 2.588 54.648 52.037 0.039 0.000 0.658 67 A CB -1.419 17.591 19.000 0.017 0.000 0.831 67 A HN 0.584 nan 8.150 nan 0.000 0.462 68 A N -0.428 122.426 122.820 0.057 0.000 1.834 68 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 68 A C 2.435 180.070 177.584 0.086 0.000 1.203 68 A CA 2.347 54.445 52.037 0.102 0.000 0.621 68 A CB -1.658 17.465 19.000 0.207 0.000 0.841 68 A HN 1.331 nan 8.150 nan 0.000 0.446 69 C N -1.376 117.977 119.300 0.089 0.000 2.449 69 C HA 0.234 4.694 4.460 -0.000 0.000 0.283 69 C C 2.437 177.491 174.990 0.107 0.000 1.453 69 C CA 0.701 59.735 59.018 0.027 0.000 1.779 69 C CB -1.643 26.058 27.740 -0.066 0.000 1.779 69 C HN 0.625 nan 8.230 nan 0.000 0.546 70 R N 0.913 121.472 120.500 0.099 0.000 2.210 70 R HA 0.005 4.345 4.340 -0.000 0.000 0.203 70 R C 2.256 178.622 176.300 0.109 0.000 1.010 70 R CA 0.562 56.724 56.100 0.104 0.000 1.008 70 R CB -0.300 30.052 30.300 0.087 0.000 0.923 70 R HN 0.668 nan 8.270 nan 0.000 0.469 71 Q N -0.756 119.113 119.800 0.115 0.000 2.444 71 Q HA -0.087 4.253 4.340 -0.000 0.000 0.206 71 Q C 0.163 176.327 176.000 0.274 0.000 0.948 71 Q CA 0.684 56.571 55.803 0.141 0.000 0.946 71 Q CB 0.353 29.154 28.738 0.104 0.000 1.027 71 Q HN 0.363 nan 8.270 nan 0.000 0.513 72 H N -2.478 116.624 119.070 0.053 0.000 3.241 72 H HA 0.308 4.864 4.556 -0.000 0.000 0.260 72 H C 0.644 175.990 175.328 0.030 0.000 1.084 72 H CA 0.845 56.914 56.048 0.036 0.000 1.203 72 H CB 1.704 31.479 29.762 0.021 0.000 1.524 72 H HN 0.325 nan 8.280 nan 0.000 0.521 73 G N -0.076 108.813 108.800 0.148 0.000 4.241 73 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.193 73 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.193 73 G C -0.192 174.761 174.900 0.089 0.000 1.789 73 G CA -0.025 45.126 45.100 0.086 0.000 1.025 73 G HN 0.200 nan 8.290 nan 0.000 0.346 74 L N 1.193 122.481 121.223 0.109 0.000 2.770 74 L HA 0.912 5.252 4.340 -0.000 0.000 0.229 74 L C -0.085 176.864 176.870 0.132 0.000 1.173 74 L CA -1.109 53.798 54.840 0.112 0.000 0.871 74 L CB -0.555 41.572 42.059 0.114 0.000 1.682 74 L HN 0.661 nan 8.230 nan 0.000 0.523 75 N N -3.350 115.437 118.700 0.146 0.000 2.312 75 N HA 0.234 4.974 4.740 -0.000 0.000 0.296 75 N C 0.420 176.063 175.510 0.222 0.000 1.193 75 N CA -0.801 52.349 53.050 0.166 0.000 0.773 75 N CB 0.364 38.936 38.487 0.142 0.000 1.435 75 N HN 0.715 nan 8.380 nan 0.000 0.484 76 Y N 1.207 121.563 120.300 0.093 0.000 2.173 76 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 76 Y C 1.570 177.567 175.900 0.161 0.000 1.192 76 Y CA 2.208 60.367 58.100 0.099 0.000 1.176 76 Y CB -0.107 38.384 38.460 0.051 0.000 0.969 76 Y HN 0.629 nan 8.280 nan 0.000 0.519 77 S N -1.172 114.715 115.700 0.313 0.000 2.436 77 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 77 S C 1.772 176.470 174.600 0.164 0.000 1.014 77 S CA 1.332 59.668 58.200 0.226 0.000 0.950 77 S CB -0.185 63.138 63.200 0.204 0.000 0.784 77 S HN 0.584 nan 8.310 nan 0.000 0.504 78 T N 1.320 115.974 114.554 0.166 0.000 2.852 78 T HA 0.093 4.443 4.350 -0.000 0.000 0.256 78 T C 1.417 176.189 174.700 0.120 0.000 1.038 78 T CA 0.536 62.726 62.100 0.151 0.000 1.141 78 T CB -0.390 68.553 68.868 0.125 0.000 0.869 78 T HN 0.379 nan 8.240 nan 0.000 0.439 79 F N 2.614 122.540 119.950 -0.040 0.000 2.046 79 F HA -0.110 4.417 4.527 0.000 0.000 0.297 79 F C 1.859 177.575 175.800 -0.140 0.000 1.123 79 F CA 1.202 59.141 58.000 -0.100 0.000 1.199 79 F CB -0.397 38.538 39.000 -0.107 0.000 0.972 79 F HN -0.010 nan 8.300 nan 0.000 0.474 80 I N 0.248 120.921 120.570 0.171 0.000 2.614 80 I HA -0.221 3.949 4.170 -0.000 0.000 0.258 80 I C 2.296 178.434 176.117 0.035 0.000 1.189 80 I CA 1.431 62.749 61.300 0.031 0.000 1.462 80 I CB -2.101 35.763 38.000 -0.227 0.000 1.092 80 I HN 0.352 nan 8.210 nan 0.000 0.442 81 H N 1.317 120.362 119.070 -0.041 0.000 2.395 81 H HA -0.004 4.552 4.556 -0.000 0.000 0.299 81 H C 2.125 177.414 175.328 -0.066 0.000 1.070 81 H CA 1.517 57.546 56.048 -0.032 0.000 1.356 81 H CB -0.492 29.264 29.762 -0.011 0.000 1.401 81 H HN 0.195 nan 8.280 nan 0.000 0.524 82 G N 1.094 109.701 108.800 -0.323 0.000 2.604 82 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 82 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 82 G C 1.485 176.199 174.900 -0.309 0.000 1.265 82 G CA 1.088 45.932 45.100 -0.425 0.000 0.804 82 G HN 0.398 nan 8.290 nan 0.000 0.579 83 L N 0.505 121.544 121.223 -0.306 0.000 2.302 83 L HA -0.129 4.211 4.340 -0.000 0.000 0.218 83 L C 2.515 179.320 176.870 -0.109 0.000 1.100 83 L CA 1.775 56.489 54.840 -0.210 0.000 0.774 83 L CB -0.496 41.466 42.059 -0.162 0.000 0.896 83 L HN 0.161 nan 8.230 nan 0.000 0.439 84 K N -0.665 119.688 120.400 -0.077 0.000 2.242 84 K HA -0.026 4.294 4.320 -0.000 0.000 0.200 84 K C 2.081 178.665 176.600 -0.027 0.000 1.050 84 K CA 0.873 57.151 56.287 -0.014 0.000 0.981 84 K CB 0.082 32.613 32.500 0.052 0.000 0.795 84 K HN 0.181 nan 8.250 nan 0.000 0.477 85 K N -0.345 120.000 120.400 -0.092 0.000 2.044 85 K HA 0.081 4.401 4.320 -0.000 0.000 0.204 85 K C 1.567 178.106 176.600 -0.102 0.000 1.049 85 K CA 0.985 57.211 56.287 -0.102 0.000 0.945 85 K CB -0.127 32.220 32.500 -0.256 0.000 0.724 85 K HN 0.086 nan 8.250 nan 0.000 0.440 86 A N 0.460 123.195 122.820 -0.141 0.000 2.272 86 A HA 0.033 4.353 4.320 -0.000 0.000 0.213 86 A C 1.413 178.950 177.584 -0.078 0.000 1.183 86 A CA 1.294 53.261 52.037 -0.117 0.000 0.719 86 A CB -1.033 17.878 19.000 -0.148 0.000 0.771 86 A HN 0.670 nan 8.150 nan 0.000 0.484 87 G N -0.545 108.218 108.800 -0.061 0.000 2.184 87 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 87 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 87 G C 0.405 175.286 174.900 -0.031 0.000 0.975 87 G CA 0.412 45.491 45.100 -0.036 0.000 0.642 87 G HN 1.513 nan 8.290 nan 0.000 0.536 88 I N -1.360 119.183 120.570 -0.045 0.000 2.256 88 I HA 0.586 4.756 4.170 -0.000 0.000 0.294 88 I C 0.524 176.631 176.117 -0.017 0.000 1.127 88 I CA -0.490 60.791 61.300 -0.032 0.000 1.247 88 I CB 0.894 38.867 38.000 -0.044 0.000 1.460 88 I HN 0.111 nan 8.210 nan 0.000 0.511 89 E N 5.136 125.335 120.200 -0.002 0.000 2.773 89 E HA 0.133 4.483 4.350 -0.000 0.000 0.302 89 E C -0.096 176.514 176.600 0.018 0.000 1.574 89 E CA -0.230 56.177 56.400 0.013 0.000 1.775 89 E CB 0.252 29.962 29.700 0.017 0.000 1.413 89 E HN 0.787 nan 8.360 nan 0.000 0.471 90 V N 0.238 120.162 119.914 0.017 0.000 6.536 90 V HA 0.055 4.175 4.120 -0.000 0.000 0.272 90 V C 1.389 177.507 176.094 0.040 0.000 1.632 90 V CA 0.055 62.368 62.300 0.022 0.000 0.586 90 V CB 0.075 31.908 31.823 0.016 0.000 1.502 90 V HN 0.460 nan 8.190 nan 0.000 0.368 91 D N 0.327 120.757 120.400 0.050 0.000 4.583 91 D HA -0.341 4.299 4.640 -0.000 0.000 0.265 91 D C 0.930 177.241 176.300 0.018 0.000 0.609 91 D CA 2.503 56.546 54.000 0.071 0.000 1.649 91 D CB -0.475 40.417 40.800 0.154 0.000 0.984 91 D HN 0.808 nan 8.370 nan 0.000 0.385 92 R N -0.063 120.459 120.500 0.036 0.000 2.080 92 R HA -0.238 4.102 4.340 -0.000 0.000 0.362 92 R C 0.829 177.095 176.300 -0.056 0.000 1.156 92 R CA 1.106 57.213 56.100 0.011 0.000 0.964 92 R CB -0.597 29.687 30.300 -0.027 0.000 2.865 92 R HN 0.384 nan 8.270 nan 0.000 0.490 93 K N 2.307 122.733 120.400 0.044 0.000 2.159 93 K HA -0.359 3.961 4.320 -0.000 0.000 0.217 93 K C 1.520 177.865 176.600 -0.426 0.000 1.048 93 K CA 2.521 58.836 56.287 0.046 0.000 0.941 93 K CB -0.471 32.262 32.500 0.388 0.000 0.738 93 K HN 0.686 nan 8.250 nan 0.000 0.469 94 N N 0.612 118.818 118.700 -0.822 0.000 2.023 94 N HA -0.199 4.541 4.740 -0.000 0.000 0.200 94 N C 1.321 176.250 175.510 -0.968 0.000 1.048 94 N CA 2.053 54.094 53.050 -1.681 0.000 0.872 94 N CB -0.427 37.501 38.487 -0.932 0.000 1.070 94 N HN 0.252 nan 8.380 nan 0.000 0.441 95 L N -0.171 120.752 121.223 -0.500 0.000 2.551 95 L HA 0.140 4.480 4.340 -0.000 0.000 0.228 95 L C 1.809 178.527 176.870 -0.254 0.000 1.153 95 L CA 0.454 55.105 54.840 -0.315 0.000 0.851 95 L CB -0.407 41.543 42.059 -0.182 0.000 0.959 95 L HN 0.249 nan 8.230 nan 0.000 0.451 96 A N 0.513 123.178 122.820 -0.259 0.000 2.277 96 A HA -0.174 4.146 4.320 -0.000 0.000 0.208 96 A C 1.817 179.207 177.584 -0.324 0.000 1.202 96 A CA 1.156 53.086 52.037 -0.179 0.000 0.762 96 A CB -0.593 18.352 19.000 -0.091 0.000 0.770 96 A HN 0.598 nan 8.150 nan 0.000 0.487 97 D N 0.401 120.597 120.400 -0.340 0.000 2.350 97 D HA -0.165 4.475 4.640 -0.000 0.000 0.216 97 D C 1.555 177.674 176.300 -0.303 0.000 0.968 97 D CA 0.528 54.337 54.000 -0.318 0.000 0.894 97 D CB -0.492 40.133 40.800 -0.291 0.000 0.909 97 D HN 0.525 nan 8.370 nan 0.000 0.520 98 L N 0.892 121.953 121.223 -0.269 0.000 2.021 98 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 98 L C 2.951 179.624 176.870 -0.329 0.000 1.074 98 L CA 1.700 56.422 54.840 -0.197 0.000 0.760 98 L CB -0.934 41.089 42.059 -0.059 0.000 0.889 98 L HN 0.081 nan 8.230 nan 0.000 0.433 99 A N -0.051 122.296 122.820 -0.788 0.000 1.971 99 A HA -0.204 4.116 4.320 -0.000 0.000 0.222 99 A C 2.319 179.620 177.584 -0.471 0.000 1.182 99 A CA 2.376 53.706 52.037 -1.179 0.000 0.649 99 A CB -0.939 16.888 19.000 -1.955 0.000 0.818 99 A HN 0.272 nan 8.150 nan 0.000 0.458 100 V N -0.379 119.327 119.914 -0.345 0.000 2.244 100 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 100 V C 2.443 178.459 176.094 -0.129 0.000 1.042 100 V CA 2.195 64.380 62.300 -0.193 0.000 1.006 100 V CB -0.858 30.872 31.823 -0.156 0.000 0.641 100 V HN 0.546 nan 8.190 nan 0.000 0.446 101 R N 0.563 120.991 120.500 -0.120 0.000 1.802 101 R HA 0.089 4.429 4.340 -0.000 0.000 0.149 101 R C 0.732 177.005 176.300 -0.045 0.000 1.595 101 R CA 0.052 56.109 56.100 -0.070 0.000 1.574 101 R CB -0.594 29.668 30.300 -0.063 0.000 0.923 101 R HN 0.438 nan 8.270 nan 0.000 0.524 102 E N 4.093 124.276 120.200 -0.028 0.000 2.188 102 E HA -0.027 4.323 4.350 -0.000 0.000 0.243 102 E C -1.900 174.734 176.600 0.057 0.000 1.269 102 E CA -0.631 55.778 56.400 0.015 0.000 0.979 102 E CB -0.041 29.672 29.700 0.021 0.000 1.076 102 E HN 0.352 nan 8.360 nan 0.000 0.452 103 P HA -0.087 nan 4.420 nan 0.000 0.241 103 P C 0.792 178.216 177.300 0.206 0.000 1.191 103 P CA 0.734 63.927 63.100 0.155 0.000 0.771 103 P CB 0.519 32.278 31.700 0.098 0.000 0.929 104 Q N -0.500 119.385 119.800 0.141 0.000 2.250 104 Q HA 0.029 4.369 4.340 -0.000 0.000 0.200 104 Q C 2.124 178.193 176.000 0.114 0.000 0.941 104 Q CA 0.760 56.636 55.803 0.121 0.000 0.872 104 Q CB -0.247 28.539 28.738 0.080 0.000 0.965 104 Q HN 0.090 nan 8.270 nan 0.000 0.480 105 V N 0.574 120.560 119.914 0.120 0.000 2.548 105 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 105 V C 1.791 177.985 176.094 0.166 0.000 1.055 105 V CA 1.371 63.736 62.300 0.108 0.000 1.065 105 V CB -0.480 31.397 31.823 0.090 0.000 0.681 105 V HN 0.273 nan 8.190 nan 0.000 0.462 106 F N 1.901 121.873 119.950 0.036 0.000 2.118 106 F HA 0.058 4.585 4.527 0.000 0.000 0.293 106 F C 2.337 178.195 175.800 0.096 0.000 1.102 106 F CA 1.163 59.196 58.000 0.055 0.000 1.247 106 F CB -0.736 38.263 39.000 -0.001 0.000 1.017 106 F HN 0.065 nan 8.300 nan 0.000 0.475 107 A N -0.103 122.753 122.820 0.059 0.000 2.131 107 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 107 A C 2.187 179.791 177.584 0.033 0.000 1.158 107 A CA 1.668 53.741 52.037 0.060 0.000 0.665 107 A CB -0.711 18.451 19.000 0.270 0.000 0.795 107 A HN 0.473 nan 8.150 nan 0.000 0.460 108 E N 0.012 120.225 120.200 0.021 0.000 2.016 108 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 108 E C 2.031 178.599 176.600 -0.053 0.000 0.985 108 E CA 0.956 57.355 56.400 -0.002 0.000 0.802 108 E CB -0.386 29.325 29.700 0.017 0.000 0.762 108 E HN 0.660 nan 8.360 nan 0.000 0.448 109 L N 0.623 121.809 121.223 -0.062 0.000 2.129 109 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 109 L C 2.554 179.263 176.870 -0.268 0.000 1.087 109 L CA 0.649 55.410 54.840 -0.133 0.000 0.757 109 L CB -0.530 41.509 42.059 -0.034 0.000 0.896 109 L HN -0.004 nan 8.230 nan 0.000 0.434 110 V N -0.393 119.404 119.914 -0.195 0.000 2.255 110 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 110 V C 2.470 178.477 176.094 -0.146 0.000 1.051 110 V CA 1.858 64.069 62.300 -0.147 0.000 1.018 110 V CB -0.486 31.333 31.823 -0.006 0.000 0.641 110 V HN 0.461 nan 8.190 nan 0.000 0.445 111 E N -0.149 119.997 120.200 -0.091 0.000 2.268 111 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 111 E C 2.308 178.839 176.600 -0.114 0.000 0.995 111 E CA 0.547 56.897 56.400 -0.083 0.000 0.836 111 E CB -0.296 29.370 29.700 -0.056 0.000 0.763 111 E HN 0.478 nan 8.360 nan 0.000 0.491 112 R N 0.387 120.800 120.500 -0.145 0.000 2.153 112 R HA 0.137 4.477 4.340 -0.000 0.000 0.218 112 R C 2.045 178.214 176.300 -0.220 0.000 1.072 112 R CA 0.888 56.895 56.100 -0.155 0.000 0.990 112 R CB -0.455 29.758 30.300 -0.145 0.000 0.889 112 R HN 0.141 nan 8.270 nan 0.000 0.452 113 A N 2.689 125.319 122.820 -0.316 0.000 1.832 113 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 113 A C 1.917 179.337 177.584 -0.273 0.000 1.204 113 A CA 1.356 53.142 52.037 -0.418 0.000 0.606 113 A CB -0.359 18.202 19.000 -0.732 0.000 0.849 113 A HN 0.261 nan 8.150 nan 0.000 0.445 114 K N 0.322 120.603 120.400 -0.198 0.000 2.442 114 K HA 0.006 4.326 4.320 -0.000 0.000 0.199 114 K C 1.833 178.364 176.600 -0.114 0.000 1.044 114 K CA 1.190 57.403 56.287 -0.124 0.000 0.941 114 K CB -0.531 31.925 32.500 -0.074 0.000 0.759 114 K HN 0.330 nan 8.250 nan 0.000 0.472 115 A N 2.399 125.141 122.820 -0.130 0.000 1.858 115 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 115 A C 2.533 180.052 177.584 -0.109 0.000 1.190 115 A CA 1.765 53.738 52.037 -0.106 0.000 0.617 115 A CB -0.842 18.095 19.000 -0.106 0.000 0.827 115 A HN 0.441 nan 8.150 nan 0.000 0.443 116 A N -1.562 121.172 122.820 -0.143 0.000 2.234 116 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 116 A C 1.023 178.524 177.584 -0.137 0.000 1.167 116 A CA 1.025 52.974 52.037 -0.146 0.000 0.698 116 A CB -0.196 18.686 19.000 -0.197 0.000 0.779 116 A HN 0.414 nan 8.150 nan 0.000 0.475 117 Q N 0.094 119.820 119.800 -0.125 0.000 2.834 117 Q HA 0.508 4.848 4.340 -0.000 0.000 0.271 117 Q C 0.164 176.133 176.000 -0.053 0.000 1.196 117 Q CA 0.616 56.368 55.803 -0.085 0.000 1.063 117 Q CB 0.031 28.721 28.738 -0.080 0.000 1.265 117 Q HN 0.641 nan 8.270 nan 0.000 0.526 118 G N 0.000 108.773 108.800 -0.045 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.081 45.100 -0.033 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925