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 3oi5_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 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 R N 0.600 121.101 120.500 0.002 0.000 2.439 3 R HA 0.803 5.143 4.340 -0.000 0.000 0.310 3 R C -1.111 175.191 176.300 0.003 0.000 0.955 3 R CA -0.533 55.568 56.100 0.003 0.000 0.853 3 R CB 1.332 31.634 30.300 0.003 0.000 1.171 3 R HN 0.587 nan 8.270 nan 0.000 0.449 4 A N 5.913 128.735 122.820 0.003 0.000 2.838 4 A HA 0.247 4.567 4.320 -0.000 0.000 0.337 4 A C -0.380 177.206 177.584 0.004 0.000 1.383 4 A CA -0.852 51.187 52.037 0.003 0.000 0.985 4 A CB -0.072 18.929 19.000 0.002 0.000 1.157 4 A HN 0.825 nan 8.150 nan 0.000 0.497 5 K N 0.793 121.196 120.400 0.005 0.000 2.414 5 K HA 0.256 4.576 4.320 -0.000 0.000 0.272 5 K C 0.905 177.509 176.600 0.007 0.000 0.993 5 K CA 0.063 56.353 56.287 0.006 0.000 0.964 5 K CB 0.071 32.575 32.500 0.007 0.000 0.925 5 K HN 0.264 nan 8.250 nan 0.000 0.487 6 T N 1.600 116.160 114.554 0.009 0.000 2.567 6 T HA -0.284 4.066 4.350 -0.000 0.000 0.261 6 T C 1.302 176.008 174.700 0.009 0.000 1.123 6 T CA 2.061 64.166 62.100 0.010 0.000 1.166 6 T CB -0.998 67.879 68.868 0.016 0.000 0.860 6 T HN 1.021 nan 8.240 nan 0.000 0.436 7 G N 0.100 108.906 108.800 0.011 0.000 2.566 7 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.280 7 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.280 7 G C 0.952 175.859 174.900 0.012 0.000 1.225 7 G CA 0.219 45.325 45.100 0.010 0.000 0.966 7 G HN 0.587 nan 8.290 nan 0.000 0.560 8 V N 0.486 120.405 119.914 0.009 0.000 2.453 8 V HA -0.210 3.910 4.120 -0.000 0.000 0.252 8 V C 3.144 179.244 176.094 0.010 0.000 1.068 8 V CA 2.892 65.198 62.300 0.010 0.000 1.070 8 V CB -0.506 31.321 31.823 0.007 0.000 0.664 8 V HN 0.746 nan 8.190 nan 0.000 0.461 9 V N -0.381 119.536 119.914 0.005 0.000 2.343 9 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 9 V C 2.500 178.586 176.094 -0.012 0.000 1.051 9 V CA 2.595 64.892 62.300 -0.005 0.000 1.036 9 V CB -0.782 31.036 31.823 -0.009 0.000 0.654 9 V HN 0.528 nan 8.190 nan 0.000 0.451 10 R N 0.185 120.686 120.500 0.002 0.000 2.062 10 R HA -0.172 4.168 4.340 -0.000 0.000 0.229 10 R C 2.578 178.900 176.300 0.038 0.000 1.128 10 R CA 1.726 57.823 56.100 -0.006 0.000 0.960 10 R CB -0.323 30.008 30.300 0.051 0.000 0.855 10 R HN 0.525 nan 8.270 nan 0.000 0.432 11 R N 0.628 121.178 120.500 0.083 0.000 2.119 11 R HA -0.214 4.126 4.340 -0.000 0.000 0.246 11 R C 2.073 178.422 176.300 0.082 0.000 1.146 11 R CA 2.078 58.244 56.100 0.111 0.000 0.962 11 R CB -0.274 30.063 30.300 0.061 0.000 0.863 11 R HN 0.232 nan 8.270 nan 0.000 0.442 12 R N 0.463 120.980 120.500 0.028 0.000 2.061 12 R HA -0.050 4.290 4.340 -0.000 0.000 0.230 12 R C 2.452 178.744 176.300 -0.013 0.000 1.140 12 R CA 1.745 57.851 56.100 0.010 0.000 0.940 12 R CB -0.354 29.946 30.300 -0.001 0.000 0.839 12 R HN 0.236 nan 8.270 nan 0.000 0.429 13 K N 0.145 120.504 120.400 -0.068 0.000 2.107 13 K HA -0.255 4.065 4.320 -0.000 0.000 0.211 13 K C 2.004 178.528 176.600 -0.126 0.000 1.049 13 K CA 1.929 58.140 56.287 -0.127 0.000 0.927 13 K CB -0.412 31.959 32.500 -0.216 0.000 0.714 13 K HN 0.479 nan 8.250 nan 0.000 0.452 14 H N 0.652 119.723 119.070 0.001 0.000 2.307 14 H HA -0.103 4.453 4.556 -0.000 0.000 0.303 14 H C 2.346 177.670 175.328 -0.007 0.000 1.073 14 H CA 1.942 57.988 56.048 -0.003 0.000 1.338 14 H CB 0.019 29.779 29.762 -0.003 0.000 1.389 14 H HN 0.249 nan 8.280 nan 0.000 0.503 15 K N 1.395 121.868 120.400 0.123 0.000 2.127 15 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 15 K C 1.909 178.531 176.600 0.036 0.000 1.047 15 K CA 1.999 58.321 56.287 0.058 0.000 0.927 15 K CB -0.102 32.419 32.500 0.036 0.000 0.716 15 K HN 0.142 nan 8.250 nan 0.000 0.450 16 K N 0.203 120.619 120.400 0.026 0.000 1.991 16 K HA -0.108 4.212 4.320 -0.000 0.000 0.212 16 K C 2.146 178.754 176.600 0.013 0.000 1.049 16 K CA 1.794 58.088 56.287 0.010 0.000 0.932 16 K CB -0.127 32.371 32.500 -0.002 0.000 0.717 16 K HN 0.126 nan 8.250 nan 0.000 0.441 17 I N 1.317 121.901 120.570 0.024 0.000 2.179 17 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 17 I C 2.249 178.380 176.117 0.024 0.000 1.088 17 I CA 1.361 62.675 61.300 0.025 0.000 1.357 17 I CB -0.920 37.100 38.000 0.034 0.000 1.051 17 I HN 0.221 nan 8.210 nan 0.000 0.409 18 L N 0.347 121.592 121.223 0.037 0.000 2.013 18 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 18 L C 2.601 179.456 176.870 -0.026 0.000 1.073 18 L CA 1.540 56.387 54.840 0.012 0.000 0.753 18 L CB -0.733 41.337 42.059 0.017 0.000 0.890 18 L HN 0.182 nan 8.230 nan 0.000 0.432 19 K N -0.128 120.260 120.400 -0.020 0.000 2.059 19 K HA -0.213 4.106 4.320 -0.000 0.000 0.212 19 K C 1.972 178.531 176.600 -0.069 0.000 1.050 19 K CA 1.346 57.610 56.287 -0.038 0.000 0.927 19 K CB -0.320 32.167 32.500 -0.021 0.000 0.714 19 K HN 0.290 nan 8.250 nan 0.000 0.447 20 L N -0.249 120.944 121.223 -0.049 0.000 2.376 20 L HA -0.071 4.269 4.340 -0.000 0.000 0.219 20 L C 2.072 178.848 176.870 -0.157 0.000 1.133 20 L CA 0.916 55.722 54.840 -0.057 0.000 0.816 20 L CB -0.680 41.382 42.059 0.005 0.000 0.933 20 L HN 0.124 nan 8.230 nan 0.000 0.449 21 A N -1.340 121.375 122.820 -0.176 0.000 2.308 21 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 21 A C 0.843 178.040 177.584 -0.646 0.000 1.216 21 A CA -0.120 51.710 52.037 -0.346 0.000 0.864 21 A CB 0.022 19.070 19.000 0.080 0.000 0.902 21 A HN 0.002 nan 8.150 nan 0.000 0.499 22 K N 0.314 120.482 120.400 -0.386 0.000 2.491 22 K HA 0.251 4.571 4.320 -0.000 0.000 0.279 22 K C 1.196 177.591 176.600 -0.342 0.000 1.026 22 K CA 0.984 57.108 56.287 -0.272 0.000 1.070 22 K CB -0.006 32.397 32.500 -0.162 0.000 0.887 22 K HN 0.800 nan 8.250 nan 0.000 0.481 23 G N 2.551 111.235 108.800 -0.194 0.000 2.213 23 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.226 23 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.226 23 G C 0.153 175.087 174.900 0.057 0.000 0.992 23 G CA -0.308 44.736 45.100 -0.092 0.000 0.632 23 G HN 0.563 nan 8.290 nan 0.000 0.511 24 Y N -0.338 119.990 120.300 0.047 0.000 2.385 24 Y HA 0.327 4.877 4.550 -0.000 0.000 0.346 24 Y C 1.128 177.101 175.900 0.122 0.000 1.270 24 Y CA -0.839 57.318 58.100 0.094 0.000 1.472 24 Y CB 0.487 38.993 38.460 0.076 0.000 1.354 24 Y HN 0.250 nan 8.280 nan 0.000 0.611 25 W N 2.937 124.340 121.300 0.171 0.000 2.253 25 W HA 0.250 4.910 4.660 -0.000 0.000 0.322 25 W C 0.606 177.163 176.519 0.063 0.000 1.342 25 W CA 0.575 57.971 57.345 0.084 0.000 1.218 25 W CB 0.050 29.539 29.460 0.048 0.000 1.205 25 W HN 0.895 nan 8.180 nan 0.000 0.551 26 G N 5.084 113.680 108.800 -0.340 0.000 2.698 26 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.346 26 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.346 26 G C 0.883 175.795 174.900 0.021 0.000 1.287 26 G CA 0.954 45.953 45.100 -0.167 0.000 0.990 26 G HN 0.574 nan 8.290 nan 0.000 0.545 27 L N 1.112 122.383 121.223 0.080 0.000 2.189 27 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 27 L C 2.999 179.921 176.870 0.086 0.000 1.097 27 L CA 2.236 57.115 54.840 0.065 0.000 0.764 27 L CB -1.065 41.036 42.059 0.070 0.000 0.900 27 L HN 0.527 nan 8.230 nan 0.000 0.436 28 R N -0.471 120.115 120.500 0.143 0.000 2.328 28 R HA -0.071 4.269 4.340 -0.000 0.000 0.207 28 R C 1.527 177.972 176.300 0.243 0.000 1.056 28 R CA 1.131 57.327 56.100 0.160 0.000 1.016 28 R CB 0.053 30.444 30.300 0.152 0.000 0.872 28 R HN 0.458 nan 8.270 nan 0.000 0.471 29 S N -1.585 114.214 115.700 0.164 0.000 2.847 29 S HA 0.248 4.718 4.470 -0.000 0.000 0.254 29 S C 0.848 175.464 174.600 0.027 0.000 1.039 29 S CA -0.634 57.628 58.200 0.104 0.000 1.113 29 S CB 0.629 63.867 63.200 0.064 0.000 1.092 29 S HN -0.020 nan 8.310 nan 0.000 0.620 30 K N 1.530 121.944 120.400 0.024 0.000 2.464 30 K HA 0.316 4.636 4.320 -0.000 0.000 0.206 30 K C 0.322 176.913 176.600 -0.015 0.000 1.186 30 K CA 0.209 56.492 56.287 -0.007 0.000 0.990 30 K CB 0.932 33.422 32.500 -0.018 0.000 1.003 30 K HN 0.346 nan 8.250 nan 0.000 0.562 31 S N 0.394 116.092 115.700 -0.003 0.000 2.520 31 S HA 0.417 4.887 4.470 -0.000 0.000 0.324 31 S C 1.435 176.011 174.600 -0.041 0.000 1.069 31 S CA -0.273 57.911 58.200 -0.028 0.000 1.121 31 S CB -0.766 62.427 63.200 -0.012 0.000 0.971 31 S HN 0.244 nan 8.310 nan 0.000 0.463 32 F N 4.856 124.741 119.950 -0.108 0.000 2.140 32 F HA -0.291 4.236 4.527 -0.000 0.000 0.293 32 F C 2.115 177.916 175.800 0.002 0.000 1.030 32 F CA 2.493 60.389 58.000 -0.175 0.000 1.314 32 F CB -1.381 37.211 39.000 -0.679 0.000 1.068 32 F HN 0.966 nan 8.300 nan 0.000 0.505 33 R N -2.846 117.642 120.500 -0.020 0.000 2.650 33 R HA 0.141 4.481 4.340 -0.000 0.000 0.212 33 R C 1.787 178.072 176.300 -0.024 0.000 0.904 33 R CA 0.223 56.324 56.100 0.002 0.000 1.021 33 R CB -0.424 29.890 30.300 0.023 0.000 1.519 33 R HN 0.262 nan 8.270 nan 0.000 0.639 34 K N 1.879 122.271 120.400 -0.013 0.000 2.032 34 K HA 0.008 4.328 4.320 -0.000 0.000 0.209 34 K C 2.150 178.738 176.600 -0.021 0.000 1.048 34 K CA 1.818 58.100 56.287 -0.008 0.000 0.927 34 K CB -0.394 32.116 32.500 0.017 0.000 0.712 34 K HN 0.284 nan 8.250 nan 0.000 0.441 35 A N 1.791 124.618 122.820 0.012 0.000 1.881 35 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 35 A C 2.281 179.822 177.584 -0.073 0.000 1.215 35 A CA 2.154 54.219 52.037 0.047 0.000 0.648 35 A CB -0.742 18.296 19.000 0.063 0.000 0.832 35 A HN 0.312 nan 8.150 nan 0.000 0.455 36 R N -0.189 120.225 120.500 -0.145 0.000 2.119 36 R HA -0.235 4.105 4.340 -0.000 0.000 0.246 36 R C 2.137 177.994 176.300 -0.737 0.000 1.146 36 R CA 2.204 58.065 56.100 -0.398 0.000 0.962 36 R CB -0.361 29.762 30.300 -0.295 0.000 0.863 36 R HN 0.805 nan 8.270 nan 0.000 0.442 37 E N -1.167 118.792 120.200 -0.402 0.000 2.046 37 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 37 E C 1.943 178.407 176.600 -0.226 0.000 0.982 37 E CA 1.616 57.845 56.400 -0.285 0.000 0.800 37 E CB -0.170 29.489 29.700 -0.067 0.000 0.756 37 E HN 0.341 nan 8.360 nan 0.000 0.449 38 T N 2.052 116.488 114.554 -0.197 0.000 2.737 38 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 38 T C 1.931 176.494 174.700 -0.228 0.000 1.040 38 T CA 0.885 62.836 62.100 -0.248 0.000 1.142 38 T CB -0.172 68.467 68.868 -0.383 0.000 0.861 38 T HN 0.092 nan 8.240 nan 0.000 0.456 39 L N -0.556 120.553 121.223 -0.189 0.000 2.141 39 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 39 L C 2.237 179.087 176.870 -0.034 0.000 1.094 39 L CA 1.232 56.028 54.840 -0.074 0.000 0.763 39 L CB -0.459 41.544 42.059 -0.093 0.000 0.908 39 L HN 0.322 nan 8.230 nan 0.000 0.437 40 F N -0.238 119.690 119.950 -0.036 0.000 2.075 40 F HA -0.252 4.275 4.527 -0.000 0.000 0.297 40 F C 2.727 178.436 175.800 -0.150 0.000 1.113 40 F CA 0.608 58.562 58.000 -0.076 0.000 1.218 40 F CB -0.496 38.455 39.000 -0.082 0.000 0.984 40 F HN 0.063 nan 8.300 nan 0.000 0.472 41 A N 0.528 123.349 122.820 0.002 0.000 1.903 41 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 41 A C 2.339 179.727 177.584 -0.326 0.000 1.191 41 A CA 2.213 54.074 52.037 -0.294 0.000 0.638 41 A CB -1.364 17.514 19.000 -0.204 0.000 0.823 41 A HN 0.388 nan 8.150 nan 0.000 0.451 42 A N -0.683 122.104 122.820 -0.054 0.000 1.851 42 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 42 A C 2.590 180.210 177.584 0.059 0.000 1.195 42 A CA 2.265 54.352 52.037 0.084 0.000 0.622 42 A CB -1.714 17.373 19.000 0.146 0.000 0.831 42 A HN 1.018 nan 8.150 nan 0.000 0.444 43 G N 0.042 108.878 108.800 0.061 0.000 2.649 43 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.220 43 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.220 43 G C 1.464 176.384 174.900 0.034 0.000 1.189 43 G CA 1.402 46.545 45.100 0.070 0.000 0.777 43 G HN 0.705 nan 8.290 nan 0.000 0.602 44 N N -0.452 118.205 118.700 -0.072 0.000 2.109 44 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 44 N C 2.122 177.580 175.510 -0.086 0.000 1.034 44 N CA 1.167 54.152 53.050 -0.109 0.000 0.846 44 N CB -0.350 38.009 38.487 -0.213 0.000 1.010 44 N HN 0.506 nan 8.380 nan 0.000 0.425 45 Y N 1.928 122.138 120.300 -0.150 0.000 2.096 45 Y HA -0.320 4.230 4.550 -0.000 0.000 0.278 45 Y C 2.810 178.428 175.900 -0.470 0.000 1.192 45 Y CA 0.901 58.712 58.100 -0.481 0.000 1.143 45 Y CB -0.315 37.918 38.460 -0.378 0.000 0.963 45 Y HN 0.134 nan 8.280 nan 0.000 0.505 46 A N -0.097 122.738 122.820 0.025 0.000 1.851 46 A HA -0.305 4.015 4.320 -0.000 0.000 0.216 46 A C 1.973 179.611 177.584 0.089 0.000 1.195 46 A CA 1.939 54.022 52.037 0.076 0.000 0.622 46 A CB -1.571 17.495 19.000 0.110 0.000 0.831 46 A HN 0.609 nan 8.150 nan 0.000 0.444 47 Y N 0.447 120.746 120.300 -0.001 0.000 2.014 47 Y HA -0.236 4.314 4.550 -0.000 0.000 0.272 47 Y C 2.779 178.698 175.900 0.032 0.000 1.164 47 Y CA 2.237 60.346 58.100 0.015 0.000 1.114 47 Y CB -0.662 37.796 38.460 -0.002 0.000 0.961 47 Y HN 0.347 nan 8.280 nan 0.000 0.489 48 A N -0.326 122.673 122.820 0.298 0.000 1.940 48 A HA -0.314 4.006 4.320 -0.000 0.000 0.221 48 A C 1.840 179.572 177.584 0.247 0.000 1.190 48 A CA 2.445 54.630 52.037 0.246 0.000 0.647 48 A CB -1.079 18.030 19.000 0.182 0.000 0.821 48 A HN 0.737 nan 8.150 nan 0.000 0.457 49 H N -1.580 117.541 119.070 0.086 0.000 2.465 49 H HA 0.142 4.698 4.556 -0.000 0.000 0.289 49 H C 2.080 177.399 175.328 -0.014 0.000 1.022 49 H CA 0.919 56.985 56.048 0.029 0.000 1.340 49 H CB -0.281 29.505 29.762 0.039 0.000 1.437 49 H HN 0.483 nan 8.280 nan 0.000 0.539 50 R N 0.750 121.299 120.500 0.082 0.000 2.200 50 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 50 R C 1.690 177.962 176.300 -0.048 0.000 1.127 50 R CA 0.947 57.044 56.100 -0.006 0.000 0.989 50 R CB 0.271 30.523 30.300 -0.079 0.000 0.869 50 R HN 0.187 nan 8.270 nan 0.000 0.459 51 K N -0.009 120.352 120.400 -0.065 0.000 2.020 51 K HA -0.002 4.318 4.320 -0.000 0.000 0.206 51 K C 1.898 178.501 176.600 0.006 0.000 1.038 51 K CA 0.399 56.660 56.287 -0.042 0.000 0.947 51 K CB -0.321 32.160 32.500 -0.032 0.000 0.744 51 K HN 0.027 nan 8.250 nan 0.000 0.442 52 R N 1.194 121.717 120.500 0.038 0.000 2.190 52 R HA -0.233 4.107 4.340 -0.000 0.000 0.255 52 R C 2.307 178.569 176.300 -0.063 0.000 1.143 52 R CA 1.703 57.794 56.100 -0.015 0.000 0.965 52 R CB -0.615 29.660 30.300 -0.041 0.000 0.889 52 R HN 0.302 nan 8.270 nan 0.000 0.448 53 R N 0.939 121.421 120.500 -0.031 0.000 2.081 53 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 53 R C 2.068 178.368 176.300 0.000 0.000 1.131 53 R CA 1.961 58.035 56.100 -0.043 0.000 0.960 53 R CB -0.020 30.310 30.300 0.050 0.000 0.856 53 R HN 0.079 nan 8.270 nan 0.000 0.436 54 K N 0.160 120.581 120.400 0.034 0.000 2.032 54 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 54 K C 2.199 178.804 176.600 0.009 0.000 1.048 54 K CA 2.039 58.363 56.287 0.062 0.000 0.927 54 K CB -0.094 32.445 32.500 0.065 0.000 0.712 54 K HN 0.280 nan 8.250 nan 0.000 0.441 55 R N 0.561 121.044 120.500 -0.028 0.000 2.075 55 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 55 R C 1.746 177.957 176.300 -0.149 0.000 1.126 55 R CA 1.767 57.833 56.100 -0.056 0.000 0.963 55 R CB -0.690 29.582 30.300 -0.047 0.000 0.858 55 R HN 0.234 nan 8.270 nan 0.000 0.435 56 D N 0.398 120.661 120.400 -0.228 0.000 2.106 56 D HA -0.149 4.491 4.640 -0.000 0.000 0.191 56 D C 1.670 177.657 176.300 -0.521 0.000 0.997 56 D CA 1.530 55.300 54.000 -0.384 0.000 0.834 56 D CB -0.123 40.377 40.800 -0.500 0.000 0.956 56 D HN 0.148 nan 8.370 nan 0.000 0.448 57 F N 0.332 119.986 119.950 -0.493 0.000 2.146 57 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 57 F C 2.499 177.579 175.800 -1.200 0.000 1.096 57 F CA 0.697 58.088 58.000 -1.016 0.000 1.275 57 F CB -0.116 38.138 39.000 -1.244 0.000 1.008 57 F HN -0.179 nan 8.300 nan 0.000 0.480 58 R N 0.449 120.715 120.500 -0.391 0.000 2.196 58 R HA -0.258 4.082 4.340 -0.000 0.000 0.234 58 R C 2.285 178.574 176.300 -0.019 0.000 1.113 58 R CA 2.252 58.378 56.100 0.044 0.000 0.899 58 R CB -0.644 29.706 30.300 0.082 0.000 0.863 58 R HN 0.212 nan 8.270 nan 0.000 0.430 59 R N 0.544 120.983 120.500 -0.101 0.000 2.133 59 R HA -0.224 4.116 4.340 -0.000 0.000 0.245 59 R C 2.499 178.733 176.300 -0.110 0.000 1.137 59 R CA 1.916 57.953 56.100 -0.106 0.000 0.947 59 R CB -0.865 29.354 30.300 -0.135 0.000 0.865 59 R HN 0.292 nan 8.270 nan 0.000 0.437 60 L N -0.494 120.606 121.223 -0.205 0.000 1.971 60 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 60 L C 2.547 179.428 176.870 0.018 0.000 1.072 60 L CA 1.544 56.289 54.840 -0.158 0.000 0.758 60 L CB -0.743 41.163 42.059 -0.255 0.000 0.889 60 L HN 0.299 nan 8.230 nan 0.000 0.433 61 W N 0.292 121.652 121.300 0.100 0.000 1.967 61 W HA -0.237 4.423 4.660 -0.000 0.000 0.305 61 W C 2.410 178.972 176.519 0.071 0.000 1.093 61 W CA 0.658 58.063 57.345 0.100 0.000 1.030 61 W CB -1.514 28.026 29.460 0.132 0.000 1.123 61 W HN 0.075 nan 8.180 nan 0.000 0.491 62 I N 0.017 120.803 120.570 0.361 0.000 3.314 62 I HA -0.484 3.686 4.170 -0.000 0.000 0.192 62 I C 2.306 178.442 176.117 0.031 0.000 0.802 62 I CA 3.122 64.482 61.300 0.099 0.000 1.099 62 I CB -1.732 36.145 38.000 -0.205 0.000 0.859 62 I HN -0.142 nan 8.210 nan 0.000 0.328 63 V N 0.837 120.744 119.914 -0.011 0.000 2.278 63 V HA -0.354 3.766 4.120 -0.000 0.000 0.251 63 V C 2.596 178.706 176.094 0.026 0.000 1.062 63 V CA 2.385 64.675 62.300 -0.016 0.000 1.038 63 V CB -0.909 30.895 31.823 -0.032 0.000 0.646 63 V HN 0.358 nan 8.190 nan 0.000 0.447 64 R N 0.174 120.716 120.500 0.070 0.000 2.148 64 R HA -0.195 4.145 4.340 -0.000 0.000 0.230 64 R C 2.160 178.470 176.300 0.016 0.000 1.120 64 R CA 2.307 58.438 56.100 0.052 0.000 0.902 64 R CB -1.386 28.989 30.300 0.126 0.000 0.839 64 R HN 0.456 nan 8.270 nan 0.000 0.431 65 I N 1.706 122.343 120.570 0.112 0.000 2.091 65 I HA -0.396 3.774 4.170 -0.000 0.000 0.240 65 I C 2.542 178.725 176.117 0.110 0.000 1.046 65 I CA 1.881 63.270 61.300 0.148 0.000 1.306 65 I CB -0.682 37.554 38.000 0.395 0.000 1.018 65 I HN 0.252 nan 8.210 nan 0.000 0.404 66 N N 1.193 120.017 118.700 0.206 0.000 2.000 66 N HA -0.245 4.495 4.740 -0.000 0.000 0.198 66 N C 1.902 177.431 175.510 0.032 0.000 1.057 66 N CA 2.388 55.546 53.050 0.181 0.000 0.858 66 N CB -0.575 37.984 38.487 0.120 0.000 1.057 66 N HN 0.376 nan 8.380 nan 0.000 0.423 67 A N 0.512 123.326 122.820 -0.011 0.000 1.929 67 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 67 A C 2.429 179.934 177.584 -0.132 0.000 1.211 67 A CA 3.166 55.167 52.037 -0.059 0.000 0.657 67 A CB -1.410 17.554 19.000 -0.061 0.000 0.827 67 A HN 0.594 nan 8.150 nan 0.000 0.462 68 A N -0.497 122.194 122.820 -0.215 0.000 1.832 68 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 68 A C 2.544 179.892 177.584 -0.394 0.000 1.200 68 A CA 2.107 53.889 52.037 -0.424 0.000 0.610 68 A CB -1.631 16.909 19.000 -0.767 0.000 0.842 68 A HN 1.414 nan 8.150 nan 0.000 0.444 69 C N -0.597 118.589 119.300 -0.191 0.000 2.410 69 C HA -0.000 4.460 4.460 -0.000 0.000 0.281 69 C C 2.484 177.423 174.990 -0.085 0.000 1.318 69 C CA 1.208 60.208 59.018 -0.030 0.000 1.776 69 C CB -1.572 25.927 27.740 -0.402 0.000 1.942 69 C HN 0.585 nan 8.230 nan 0.000 0.508 70 R N 0.812 121.273 120.500 -0.066 0.000 2.346 70 R HA -0.002 4.338 4.340 -0.000 0.000 0.199 70 R C 2.235 178.504 176.300 -0.052 0.000 1.015 70 R CA 0.442 56.534 56.100 -0.013 0.000 1.058 70 R CB -0.435 29.873 30.300 0.012 0.000 0.921 70 R HN 0.762 nan 8.270 nan 0.000 0.475 71 Q N -0.854 118.845 119.800 -0.168 0.000 2.398 71 Q HA -0.055 4.285 4.340 -0.000 0.000 0.204 71 Q C 0.016 175.978 176.000 -0.064 0.000 0.932 71 Q CA 0.726 56.422 55.803 -0.178 0.000 0.916 71 Q CB 0.413 28.958 28.738 -0.321 0.000 1.024 71 Q HN 0.609 nan 8.270 nan 0.000 0.504 72 H N -1.236 117.864 119.070 0.050 0.000 2.524 72 H HA 0.292 4.848 4.556 -0.000 0.000 0.297 72 H C -0.018 175.344 175.328 0.057 0.000 1.115 72 H CA -0.264 55.819 56.048 0.059 0.000 1.027 72 H CB 0.587 30.399 29.762 0.083 0.000 1.591 72 H HN 0.293 nan 8.280 nan 0.000 0.543 73 G N 2.033 110.909 108.800 0.126 0.000 2.220 73 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 73 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 73 G C -0.730 174.236 174.900 0.109 0.000 0.791 73 G CA 0.260 45.416 45.100 0.094 0.000 1.197 73 G HN 0.335 nan 8.290 nan 0.000 0.336 74 L N 1.801 123.086 121.223 0.104 0.000 2.751 74 L HA 0.350 4.690 4.340 -0.000 0.000 0.261 74 L C -0.339 176.614 176.870 0.138 0.000 0.927 74 L CA -1.100 53.819 54.840 0.131 0.000 0.968 74 L CB 1.099 43.263 42.059 0.175 0.000 1.432 74 L HN 0.419 nan 8.230 nan 0.000 0.439 75 N N 3.557 122.345 118.700 0.147 0.000 2.412 75 N HA -0.077 4.663 4.740 -0.000 0.000 0.258 75 N C 0.768 176.432 175.510 0.257 0.000 1.236 75 N CA 0.543 53.700 53.050 0.179 0.000 0.882 75 N CB 0.681 39.264 38.487 0.159 0.000 1.066 75 N HN 0.823 nan 8.380 nan 0.000 0.465 76 Y N 3.589 123.979 120.300 0.149 0.000 2.139 76 Y HA -0.373 4.177 4.550 -0.000 0.000 0.282 76 Y C 2.385 178.439 175.900 0.257 0.000 1.179 76 Y CA 2.406 60.641 58.100 0.224 0.000 1.161 76 Y CB -0.180 38.375 38.460 0.159 0.000 0.970 76 Y HN 0.682 nan 8.280 nan 0.000 0.511 77 S N -0.417 115.551 115.700 0.447 0.000 2.359 77 S HA -0.300 4.170 4.470 -0.000 0.000 0.222 77 S C 1.901 176.577 174.600 0.126 0.000 1.038 77 S CA 2.317 60.690 58.200 0.290 0.000 1.051 77 S CB -1.648 61.690 63.200 0.230 0.000 0.944 77 S HN 0.661 nan 8.310 nan 0.000 0.433 78 T N 0.486 115.124 114.554 0.141 0.000 2.821 78 T HA -0.010 4.340 4.350 -0.000 0.000 0.267 78 T C 1.438 176.202 174.700 0.106 0.000 1.046 78 T CA 1.151 63.329 62.100 0.129 0.000 1.139 78 T CB -0.796 68.147 68.868 0.125 0.000 0.871 78 T HN 0.371 nan 8.240 nan 0.000 0.454 79 F N 2.027 121.950 119.950 -0.044 0.000 2.069 79 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 79 F C 1.902 177.587 175.800 -0.192 0.000 1.113 79 F CA 0.742 58.676 58.000 -0.110 0.000 1.214 79 F CB -0.642 38.289 39.000 -0.114 0.000 0.978 79 F HN -0.017 nan 8.300 nan 0.000 0.474 80 I N 0.565 120.902 120.570 -0.388 0.000 2.127 80 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 80 I C 2.500 178.433 176.117 -0.307 0.000 1.075 80 I CA 2.118 63.134 61.300 -0.473 0.000 1.334 80 I CB -1.228 36.523 38.000 -0.416 0.000 1.040 80 I HN 0.331 nan 8.210 nan 0.000 0.405 81 H N 0.100 119.040 119.070 -0.216 0.000 2.422 81 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 81 H C 2.091 177.316 175.328 -0.172 0.000 1.098 81 H CA 1.781 57.744 56.048 -0.143 0.000 1.315 81 H CB -0.473 29.246 29.762 -0.072 0.000 1.382 81 H HN 0.317 nan 8.280 nan 0.000 0.523 82 G N -1.016 107.591 108.800 -0.321 0.000 2.920 82 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.208 82 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.208 82 G C 1.263 175.913 174.900 -0.416 0.000 1.159 82 G CA 0.378 45.267 45.100 -0.352 0.000 0.784 82 G HN 0.355 nan 8.290 nan 0.000 0.535 83 L N -0.086 120.838 121.223 -0.498 0.000 2.269 83 L HA 0.302 4.642 4.340 -0.000 0.000 0.200 83 L C 2.559 179.240 176.870 -0.314 0.000 1.069 83 L CA 1.043 55.607 54.840 -0.460 0.000 0.804 83 L CB -0.236 41.456 42.059 -0.612 0.000 0.987 83 L HN 0.106 nan 8.230 nan 0.000 0.468 84 K N 0.607 120.835 120.400 -0.287 0.000 2.032 84 K HA -0.268 4.052 4.320 -0.000 0.000 0.218 84 K C 2.027 178.495 176.600 -0.220 0.000 1.054 84 K CA 2.057 58.221 56.287 -0.206 0.000 0.941 84 K CB -0.391 32.017 32.500 -0.153 0.000 0.720 84 K HN 0.080 nan 8.250 nan 0.000 0.449 85 K N -0.507 119.699 120.400 -0.323 0.000 2.097 85 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 85 K C 2.087 178.568 176.600 -0.198 0.000 1.049 85 K CA 1.161 57.286 56.287 -0.269 0.000 0.933 85 K CB -0.287 31.997 32.500 -0.360 0.000 0.717 85 K HN 0.355 nan 8.250 nan 0.000 0.442 86 A N 0.377 123.066 122.820 -0.220 0.000 2.070 86 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 86 A C 1.455 178.957 177.584 -0.137 0.000 1.159 86 A CA 1.585 53.519 52.037 -0.172 0.000 0.656 86 A CB -0.566 18.315 19.000 -0.198 0.000 0.800 86 A HN 0.491 nan 8.150 nan 0.000 0.453 87 G N -0.980 107.736 108.800 -0.140 0.000 2.132 87 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.228 87 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.228 87 G C 0.065 174.906 174.900 -0.099 0.000 1.000 87 G CA 0.066 45.102 45.100 -0.106 0.000 0.693 87 G HN 1.188 nan 8.290 nan 0.000 0.515 88 I N -1.032 119.464 120.570 -0.124 0.000 2.270 88 I HA 0.440 4.610 4.170 -0.000 0.000 0.294 88 I C 0.764 176.826 176.117 -0.091 0.000 1.164 88 I CA -1.470 59.763 61.300 -0.111 0.000 1.680 88 I CB 0.047 37.961 38.000 -0.144 0.000 1.494 88 I HN 0.220 nan 8.210 nan 0.000 0.767 89 E N 2.392 122.551 120.200 -0.069 0.000 3.400 89 E HA 0.133 4.483 4.350 -0.000 0.000 0.290 89 E C -0.071 176.501 176.600 -0.047 0.000 1.464 89 E CA -0.025 56.344 56.400 -0.051 0.000 1.555 89 E CB 0.075 29.751 29.700 -0.039 0.000 1.262 89 E HN 0.671 nan 8.360 nan 0.000 0.452 90 V N -0.492 119.388 119.914 -0.056 0.000 5.994 90 V HA 0.075 4.195 4.120 -0.000 0.000 0.290 90 V C 1.127 177.192 176.094 -0.048 0.000 1.597 90 V CA -0.238 62.032 62.300 -0.051 0.000 0.696 90 V CB 0.192 31.982 31.823 -0.056 0.000 1.436 90 V HN 0.329 nan 8.190 nan 0.000 0.409 91 D N 0.956 121.332 120.400 -0.041 0.000 2.851 91 D HA -0.333 4.307 4.640 -0.000 0.000 0.551 91 D C 0.925 177.197 176.300 -0.047 0.000 0.649 91 D CA 2.768 56.755 54.000 -0.021 0.000 1.555 91 D CB -0.350 40.463 40.800 0.020 0.000 0.307 91 D HN 1.018 nan 8.370 nan 0.000 0.315 92 R N -0.729 119.755 120.500 -0.027 0.000 1.470 92 R HA -0.260 4.080 4.340 -0.000 0.000 0.398 92 R C 0.420 176.672 176.300 -0.080 0.000 1.311 92 R CA 1.192 57.274 56.100 -0.029 0.000 1.214 92 R CB -0.684 29.582 30.300 -0.056 0.000 3.485 92 R HN 0.353 nan 8.270 nan 0.000 0.483 93 K N 3.424 123.844 120.400 0.034 0.000 2.117 93 K HA -0.294 4.026 4.320 -0.000 0.000 0.215 93 K C 1.631 177.933 176.600 -0.497 0.000 1.053 93 K CA 2.416 58.746 56.287 0.072 0.000 0.935 93 K CB -0.504 32.228 32.500 0.387 0.000 0.719 93 K HN 0.703 nan 8.250 nan 0.000 0.460 94 N N 0.509 118.538 118.700 -1.118 0.000 2.094 94 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 94 N C 1.121 175.991 175.510 -1.066 0.000 1.023 94 N CA 1.367 53.056 53.050 -2.268 0.000 0.857 94 N CB -0.153 37.432 38.487 -1.504 0.000 1.013 94 N HN 0.269 nan 8.380 nan 0.000 0.426 95 L N -0.175 120.731 121.223 -0.529 0.000 2.653 95 L HA 0.303 4.643 4.340 -0.000 0.000 0.231 95 L C 0.686 177.485 176.870 -0.118 0.000 1.153 95 L CA -0.106 54.574 54.840 -0.268 0.000 0.933 95 L CB -0.035 41.923 42.059 -0.168 0.000 1.175 95 L HN 0.099 nan 8.230 nan 0.000 0.473 96 A N -0.351 122.416 122.820 -0.088 0.000 2.840 96 A HA 0.022 4.342 4.320 -0.000 0.000 0.269 96 A C 1.279 178.882 177.584 0.032 0.000 1.439 96 A CA 0.203 52.301 52.037 0.103 0.000 1.083 96 A CB -0.692 18.465 19.000 0.261 0.000 1.019 96 A HN 0.552 nan 8.150 nan 0.000 0.607 97 D N -0.566 119.800 120.400 -0.057 0.000 2.269 97 D HA -0.158 4.482 4.640 -0.000 0.000 0.208 97 D C 1.397 177.698 176.300 0.002 0.000 0.963 97 D CA 0.481 54.465 54.000 -0.027 0.000 0.864 97 D CB -0.405 40.369 40.800 -0.044 0.000 0.936 97 D HN 0.432 nan 8.370 nan 0.000 0.505 98 L N 0.275 121.529 121.223 0.053 0.000 2.137 98 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 98 L C 2.685 179.604 176.870 0.082 0.000 1.085 98 L CA 1.174 56.084 54.840 0.115 0.000 0.760 98 L CB -0.698 41.486 42.059 0.208 0.000 0.893 98 L HN 0.230 nan 8.230 nan 0.000 0.434 99 A N -0.502 122.277 122.820 -0.069 0.000 1.958 99 A HA -0.188 4.132 4.320 -0.000 0.000 0.221 99 A C 2.284 179.673 177.584 -0.324 0.000 1.178 99 A CA 2.303 53.965 52.037 -0.625 0.000 0.642 99 A CB -0.646 17.939 19.000 -0.693 0.000 0.816 99 A HN 0.250 nan 8.150 nan 0.000 0.453 100 V N -0.426 119.398 119.914 -0.149 0.000 2.326 100 V HA -0.008 4.112 4.120 -0.000 0.000 0.238 100 V C 1.186 177.254 176.094 -0.044 0.000 1.038 100 V CA 0.892 63.139 62.300 -0.089 0.000 1.032 100 V CB -0.472 31.324 31.823 -0.045 0.000 0.675 100 V HN 0.476 nan 8.190 nan 0.000 0.467 101 R N 1.685 122.176 120.500 -0.016 0.000 2.490 101 R HA 0.196 4.536 4.340 -0.000 0.000 0.280 101 R C -0.143 176.171 176.300 0.023 0.000 1.077 101 R CA -0.162 55.940 56.100 0.004 0.000 1.065 101 R CB 0.169 30.474 30.300 0.007 0.000 1.003 101 R HN 0.497 nan 8.270 nan 0.000 0.470 102 E N 1.917 122.133 120.200 0.027 0.000 2.216 102 E HA -0.165 4.185 4.350 -0.000 0.000 0.162 102 E C -1.891 174.758 176.600 0.082 0.000 1.642 102 E CA 0.153 56.581 56.400 0.046 0.000 0.599 102 E CB -0.765 28.961 29.700 0.044 0.000 1.045 102 E HN 0.550 nan 8.360 nan 0.000 0.308 103 P HA -0.141 nan 4.420 nan 0.000 0.233 103 P C 1.204 178.627 177.300 0.206 0.000 1.167 103 P CA 0.850 64.021 63.100 0.118 0.000 0.770 103 P CB 0.341 32.064 31.700 0.038 0.000 0.837 104 Q N 0.105 119.985 119.800 0.133 0.000 2.016 104 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 104 Q C 2.238 178.310 176.000 0.120 0.000 0.978 104 Q CA 1.401 57.270 55.803 0.112 0.000 0.833 104 Q CB -0.857 27.920 28.738 0.065 0.000 0.895 104 Q HN 0.075 nan 8.270 nan 0.000 0.427 105 V N 0.693 120.672 119.914 0.108 0.000 2.660 105 V HA -0.248 3.872 4.120 -0.000 0.000 0.257 105 V C 1.817 177.989 176.094 0.130 0.000 1.088 105 V CA 1.614 63.969 62.300 0.092 0.000 1.106 105 V CB -0.660 31.208 31.823 0.075 0.000 0.686 105 V HN 0.280 nan 8.190 nan 0.000 0.481 106 F N 1.088 121.072 119.950 0.056 0.000 2.187 106 F HA 0.073 4.600 4.527 -0.000 0.000 0.295 106 F C 2.327 178.205 175.800 0.129 0.000 1.091 106 F CA 1.123 59.170 58.000 0.079 0.000 1.308 106 F CB -0.354 38.672 39.000 0.043 0.000 1.030 106 F HN 0.068 nan 8.300 nan 0.000 0.487 107 A N -0.044 122.972 122.820 0.328 0.000 1.858 107 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 107 A C 2.125 179.725 177.584 0.026 0.000 1.190 107 A CA 1.927 54.075 52.037 0.184 0.000 0.617 107 A CB -1.118 17.930 19.000 0.080 0.000 0.827 107 A HN 0.506 nan 8.150 nan 0.000 0.443 108 E N -0.659 119.554 120.200 0.021 0.000 2.267 108 E HA -0.131 4.218 4.350 -0.000 0.000 0.197 108 E C 1.820 178.404 176.600 -0.027 0.000 0.998 108 E CA 0.667 57.061 56.400 -0.009 0.000 0.830 108 E CB -0.160 29.539 29.700 -0.002 0.000 0.751 108 E HN 0.643 nan 8.360 nan 0.000 0.491 109 L N -0.547 120.648 121.223 -0.045 0.000 2.131 109 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 109 L C 2.189 179.043 176.870 -0.027 0.000 1.087 109 L CA 0.415 55.205 54.840 -0.083 0.000 0.767 109 L CB 0.078 42.039 42.059 -0.163 0.000 0.917 109 L HN 0.092 nan 8.230 nan 0.000 0.441 110 V N -0.714 119.202 119.914 0.003 0.000 2.427 110 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 110 V C 2.416 178.559 176.094 0.081 0.000 1.051 110 V CA 1.377 63.781 62.300 0.173 0.000 1.048 110 V CB -0.500 31.465 31.823 0.236 0.000 0.666 110 V HN 0.403 nan 8.190 nan 0.000 0.456 111 E N 0.313 120.521 120.200 0.014 0.000 2.106 111 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 111 E C 2.424 179.009 176.600 -0.026 0.000 0.984 111 E CA 0.813 57.206 56.400 -0.012 0.000 0.806 111 E CB -0.291 29.389 29.700 -0.032 0.000 0.750 111 E HN 0.495 nan 8.360 nan 0.000 0.458 112 R N 0.272 120.746 120.500 -0.043 0.000 2.152 112 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 112 R C 2.087 178.327 176.300 -0.099 0.000 1.117 112 R CA 0.966 57.024 56.100 -0.069 0.000 0.981 112 R CB -0.246 30.005 30.300 -0.082 0.000 0.870 112 R HN 0.089 nan 8.270 nan 0.000 0.451 113 A N 1.377 124.135 122.820 -0.103 0.000 1.898 113 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 113 A C 2.001 179.532 177.584 -0.089 0.000 1.183 113 A CA 0.862 52.797 52.037 -0.170 0.000 0.622 113 A CB -0.054 18.791 19.000 -0.258 0.000 0.824 113 A HN 0.100 nan 8.150 nan 0.000 0.444 114 K N -0.110 120.279 120.400 -0.019 0.000 1.973 114 K HA -0.035 4.285 4.320 -0.000 0.000 0.210 114 K C 2.358 178.945 176.600 -0.022 0.000 1.045 114 K CA 1.125 57.413 56.287 0.001 0.000 0.937 114 K CB -0.672 31.844 32.500 0.027 0.000 0.721 114 K HN 0.364 nan 8.250 nan 0.000 0.438 115 A N 1.908 124.712 122.820 -0.026 0.000 1.985 115 A HA -0.230 4.090 4.320 -0.000 0.000 0.223 115 A C 2.034 179.592 177.584 -0.043 0.000 1.189 115 A CA 2.199 54.217 52.037 -0.031 0.000 0.658 115 A CB -0.778 18.201 19.000 -0.035 0.000 0.820 115 A HN 0.416 nan 8.150 nan 0.000 0.464 116 A N -2.147 120.633 122.820 -0.066 0.000 2.426 116 A HA 0.369 4.689 4.320 -0.000 0.000 0.247 116 A C 1.133 178.671 177.584 -0.077 0.000 1.389 116 A CA 0.523 52.510 52.037 -0.083 0.000 1.129 116 A CB -0.160 18.766 19.000 -0.124 0.000 0.928 116 A HN 0.435 nan 8.150 nan 0.000 0.557 117 Q N -1.465 118.311 119.800 -0.041 0.000 1.793 117 Q HA 0.095 4.435 4.340 -0.000 0.000 0.186 117 Q C 0.931 176.931 176.000 -0.001 0.000 0.714 117 Q CA 0.611 56.406 55.803 -0.014 0.000 0.808 117 Q CB -0.017 28.725 28.738 0.006 0.000 1.211 117 Q HN 0.604 nan 8.270 nan 0.000 0.402 118 G N 0.000 108.795 108.800 -0.008 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 45.099 45.100 -0.002 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925