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 3m5j_1_D DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGLING WYGFRHQNAQ GEGTAADYKS TQSAIDQITG DATA SEQUENCE KLNRLIGKTN QQFELIDNEF NEIEQQIGNV INWTRDAMTE IWSYNAELLV DATA SEQUENCE AMENQHTIDL ADSEMSKLYE RVKKQLRENA EEDGTGCFEI FHKcDDQcME DATA SEQUENCE SIRNNTYDHT QYRTESLQNR IQ 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.002 3.960 0.070 0.000 0.244 1 G C 0.000 174.886 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 L N -0.486 120.693 121.223 -0.074 0.000 2.362 2 L HA 0.111 4.493 4.340 0.070 0.000 0.219 2 L C 1.891 178.496 176.870 -0.442 0.000 1.134 2 L CA 1.097 55.756 54.840 -0.303 0.000 0.807 2 L CB -0.235 41.528 42.059 -0.493 0.000 0.927 2 L HN 0.474 nan 8.230 nan 0.000 0.447 3 F N -0.947 118.996 119.950 -0.012 0.000 2.721 3 F HA 0.290 4.841 4.527 0.040 0.000 0.301 3 F C 1.815 177.621 175.800 0.010 0.000 1.096 3 F CA 0.397 58.400 58.000 0.005 0.000 1.308 3 F CB 0.045 39.045 39.000 -0.001 0.000 1.086 3 F HN 0.062 nan 8.300 nan 0.000 0.587 4 G N 0.649 109.504 108.800 0.092 0.000 2.179 4 G HA2 -0.278 3.724 3.960 0.070 0.000 0.257 4 G HA3 -0.278 3.724 3.960 0.070 0.000 0.257 4 G C 0.943 175.763 174.900 -0.133 0.000 1.010 4 G CA 0.466 45.581 45.100 0.025 0.000 0.736 4 G HN 0.576 nan 8.290 nan 0.000 0.513 5 A N -0.508 122.157 122.820 -0.257 0.000 1.941 5 A HA 0.661 5.023 4.320 0.070 0.000 0.214 5 A C 1.192 178.434 177.584 -0.570 0.000 1.368 5 A CA 0.724 52.316 52.037 -0.742 0.000 0.651 5 A CB 0.090 18.800 19.000 -0.482 0.000 1.064 5 A HN 0.722 nan 8.150 nan 0.000 0.492 6 I N 0.503 120.890 120.570 -0.305 0.000 2.517 6 I HA 0.280 4.492 4.170 0.070 0.000 0.285 6 I C 1.118 177.118 176.117 -0.195 0.000 1.106 6 I CA 0.722 61.881 61.300 -0.236 0.000 1.402 6 I CB 0.626 38.541 38.000 -0.142 0.000 1.399 6 I HN 0.640 nan 8.210 nan 0.000 0.535 7 A N 4.374 127.072 122.820 -0.202 0.000 2.925 7 A HA -0.140 4.222 4.320 0.070 0.000 0.265 7 A C 0.814 178.312 177.584 -0.145 0.000 1.419 7 A CA 0.947 52.894 52.037 -0.151 0.000 0.807 7 A CB -2.066 16.869 19.000 -0.110 0.000 1.043 7 A HN 0.991 nan 8.150 nan 0.000 0.600 8 G N -1.109 107.562 108.800 -0.216 0.000 3.244 8 G HA2 0.527 4.529 3.960 0.070 0.000 0.197 8 G HA3 0.527 4.529 3.960 0.070 0.000 0.197 8 G C 0.688 175.496 174.900 -0.155 0.000 1.531 8 G CA 0.287 45.281 45.100 -0.177 0.000 0.747 8 G HN 1.097 nan 8.290 nan 0.000 0.763 9 F N 0.701 120.583 119.950 -0.113 0.000 2.407 9 F HA 0.431 5.008 4.527 0.083 0.000 0.299 9 F C 0.921 176.639 175.800 -0.137 0.000 1.097 9 F CA -0.434 57.490 58.000 -0.126 0.000 1.422 9 F CB -0.496 38.408 39.000 -0.160 0.000 1.067 9 F HN -0.129 nan 8.300 nan 0.000 0.539 10 I N 1.957 122.221 120.570 -0.511 0.000 2.379 10 I HA 0.052 4.263 4.170 0.070 0.000 0.290 10 I C 1.476 177.466 176.117 -0.212 0.000 1.063 10 I CA -0.114 60.993 61.300 -0.321 0.000 1.351 10 I CB 1.113 38.833 38.000 -0.467 0.000 1.410 10 I HN 0.091 nan 8.210 nan 0.000 0.505 11 E N 6.640 126.779 120.200 -0.102 0.000 2.013 11 E HA -0.195 4.197 4.350 0.070 0.000 0.202 11 E C 0.243 176.785 176.600 -0.096 0.000 1.018 11 E CA 1.718 58.079 56.400 -0.066 0.000 0.834 11 E CB 0.251 29.946 29.700 -0.009 0.000 0.770 11 E HN 0.817 nan 8.360 nan 0.000 0.459 12 N N -1.884 116.753 118.700 -0.105 0.000 2.853 12 N HA 0.337 5.119 4.740 0.070 0.000 0.258 12 N C -0.278 175.100 175.510 -0.220 0.000 1.444 12 N CA -0.418 52.558 53.050 -0.123 0.000 0.837 12 N CB 1.034 39.491 38.487 -0.049 0.000 1.489 12 N HN 0.166 nan 8.380 nan 0.000 0.529 13 G N -0.898 107.774 108.800 -0.213 0.000 2.580 13 G HA2 0.391 4.393 3.960 0.070 0.000 0.278 13 G HA3 0.391 4.393 3.960 0.070 0.000 0.278 13 G C -1.095 173.743 174.900 -0.104 0.000 1.212 13 G CA -0.544 44.375 45.100 -0.302 0.000 0.939 13 G HN 0.429 nan 8.290 nan 0.000 0.513 14 W N 0.272 121.527 121.300 -0.074 0.000 2.329 14 W HA 0.421 5.125 4.660 0.073 0.000 0.312 14 W C 0.744 177.225 176.519 -0.064 0.000 1.054 14 W CA -1.066 56.246 57.345 -0.056 0.000 1.245 14 W CB 0.844 30.282 29.460 -0.037 0.000 1.255 14 W HN 0.766 nan 8.180 nan 0.000 0.436 15 E N 1.442 121.734 120.200 0.153 0.000 2.347 15 E HA -0.062 4.330 4.350 0.070 0.000 0.196 15 E C 1.957 178.591 176.600 0.057 0.000 1.008 15 E CA 0.761 57.197 56.400 0.061 0.000 0.852 15 E CB 0.236 29.953 29.700 0.029 0.000 0.783 15 E HN 0.625 nan 8.360 nan 0.000 0.505 16 G N 0.740 109.586 108.800 0.077 0.000 2.985 16 G HA2 -0.035 3.966 3.960 0.070 0.000 0.209 16 G HA3 -0.035 3.966 3.960 0.070 0.000 0.209 16 G C 0.458 175.398 174.900 0.067 0.000 1.165 16 G CA -0.316 44.809 45.100 0.041 0.000 0.776 16 G HN 0.064 nan 8.290 nan 0.000 0.541 17 L N 1.975 123.277 121.223 0.131 0.000 2.356 17 L HA 0.405 4.787 4.340 0.070 0.000 0.282 17 L C 0.942 177.867 176.870 0.092 0.000 1.132 17 L CA -0.475 54.456 54.840 0.151 0.000 0.923 17 L CB 0.337 42.554 42.059 0.263 0.000 1.278 17 L HN 0.184 nan 8.230 nan 0.000 0.436 18 I N 0.065 120.682 120.570 0.079 0.000 4.070 18 I HA 0.258 4.470 4.170 0.070 0.000 0.328 18 I C 1.326 177.496 176.117 0.089 0.000 1.298 18 I CA 0.410 61.748 61.300 0.064 0.000 1.173 18 I CB -0.549 37.479 38.000 0.046 0.000 1.051 18 I HN 0.479 nan 8.210 nan 0.000 0.409 19 N N 1.698 120.463 118.700 0.108 0.000 2.467 19 N HA 0.276 5.058 4.740 0.070 0.000 0.184 19 N C 0.724 176.328 175.510 0.157 0.000 1.106 19 N CA 0.861 53.986 53.050 0.125 0.000 0.892 19 N CB 0.309 38.870 38.487 0.124 0.000 0.969 19 N HN 0.508 nan 8.380 nan 0.000 0.454 20 G N -1.142 107.763 108.800 0.174 0.000 2.490 20 G HA2 0.283 4.285 3.960 0.070 0.000 0.308 20 G HA3 0.283 4.285 3.960 0.070 0.000 0.308 20 G C -1.195 173.867 174.900 0.270 0.000 1.286 20 G CA -0.674 44.559 45.100 0.222 0.000 0.825 20 G HN 0.049 nan 8.290 nan 0.000 0.479 21 W N -0.528 120.679 121.300 -0.155 0.000 2.640 21 W HA 0.440 5.139 4.660 0.066 0.000 0.271 21 W C 0.147 176.275 176.519 -0.652 0.000 1.218 21 W CA 0.094 57.172 57.345 -0.446 0.000 1.382 21 W CB -0.063 29.024 29.460 -0.621 0.000 1.067 21 W HN 0.346 nan 8.180 nan 0.000 0.590 22 Y N -0.741 119.652 120.300 0.155 0.000 2.545 22 Y HA 0.741 5.337 4.550 0.076 0.000 0.348 22 Y C 0.701 176.605 175.900 0.007 0.000 1.002 22 Y CA -0.996 57.106 58.100 0.003 0.000 1.039 22 Y CB 1.647 40.081 38.460 -0.044 0.000 1.271 22 Y HN -0.181 nan 8.280 nan 0.000 0.467 23 G N 0.361 109.217 108.800 0.094 0.000 2.554 23 G HA2 0.619 4.620 3.960 0.070 0.000 0.306 23 G HA3 0.619 4.620 3.960 0.070 0.000 0.306 23 G C -2.381 172.502 174.900 -0.029 0.000 1.320 23 G CA -0.903 44.255 45.100 0.097 0.000 0.800 23 G HN 0.293 nan 8.290 nan 0.000 0.481 24 F N -0.023 120.156 119.950 0.380 0.000 2.507 24 F HA 0.723 5.290 4.527 0.068 0.000 0.325 24 F C 0.479 176.419 175.800 0.233 0.000 1.116 24 F CA -0.721 57.483 58.000 0.339 0.000 0.930 24 F CB 2.618 41.758 39.000 0.233 0.000 1.146 24 F HN 0.325 nan 8.300 nan 0.000 0.447 25 R N 2.750 123.448 120.500 0.330 0.000 2.388 25 R HA 0.375 4.757 4.340 0.070 0.000 0.314 25 R C -1.177 175.168 176.300 0.074 0.000 0.959 25 R CA -0.696 55.387 56.100 -0.027 0.000 0.851 25 R CB 0.557 30.558 30.300 -0.499 0.000 1.168 25 R HN 0.892 nan 8.270 nan 0.000 0.472 26 H N 1.080 120.173 119.070 0.037 0.000 2.525 26 H HA 0.530 5.127 4.556 0.068 0.000 0.340 26 H C -1.055 174.263 175.328 -0.017 0.000 1.168 26 H CA -0.909 55.154 56.048 0.025 0.000 1.247 26 H CB 1.593 31.363 29.762 0.012 0.000 1.568 26 H HN 0.354 nan 8.280 nan 0.000 0.536 27 Q N 1.977 121.831 119.800 0.090 0.000 2.269 27 Q HA 0.323 4.705 4.340 0.070 0.000 0.263 27 Q C -1.532 174.505 176.000 0.061 0.000 0.983 27 Q CA -0.607 55.209 55.803 0.021 0.000 0.777 27 Q CB 1.205 29.929 28.738 -0.022 0.000 1.273 27 Q HN 0.987 nan 8.270 nan 0.000 0.440 28 N N 1.450 120.195 118.700 0.075 0.000 3.479 28 N HA 0.507 5.289 4.740 0.070 0.000 0.336 28 N C -0.114 175.409 175.510 0.023 0.000 1.623 28 N CA -0.115 52.959 53.050 0.040 0.000 0.759 28 N CB -0.156 38.358 38.487 0.045 0.000 2.016 28 N HN 0.335 nan 8.380 nan 0.000 0.637 29 A N -0.929 121.901 122.820 0.017 0.000 2.066 29 A HA -0.042 4.320 4.320 0.070 0.000 0.218 29 A C 1.524 179.119 177.584 0.018 0.000 1.157 29 A CA 1.055 53.100 52.037 0.013 0.000 0.670 29 A CB -0.727 18.280 19.000 0.012 0.000 0.804 29 A HN 0.643 nan 8.150 nan 0.000 0.453 30 Q N -1.079 118.740 119.800 0.032 0.000 2.403 30 Q HA 0.365 4.747 4.340 0.070 0.000 0.203 30 Q C 0.722 176.743 176.000 0.035 0.000 0.932 30 Q CA 0.277 56.102 55.803 0.035 0.000 0.945 30 Q CB 0.248 29.013 28.738 0.045 0.000 1.045 30 Q HN 0.758 nan 8.270 nan 0.000 0.511 31 G N 1.841 110.658 108.800 0.028 0.000 2.541 31 G HA2 -0.183 3.819 3.960 0.070 0.000 0.686 31 G HA3 -0.183 3.819 3.960 0.070 0.000 0.686 31 G C -0.982 173.899 174.900 -0.033 0.000 1.286 31 G CA -0.556 44.541 45.100 -0.005 0.000 0.894 31 G HN 0.280 nan 8.290 nan 0.000 0.575 32 E N -0.553 119.575 120.200 -0.120 0.000 2.314 32 E HA 0.726 5.117 4.350 0.070 0.000 0.262 32 E C 0.474 176.837 176.600 -0.395 0.000 1.093 32 E CA -0.354 55.872 56.400 -0.291 0.000 0.908 32 E CB 1.702 31.256 29.700 -0.244 0.000 1.091 32 E HN 1.843 nan 8.360 nan 0.000 0.425 33 G N 0.145 108.500 108.800 -0.743 0.000 2.703 33 G HA2 0.504 4.506 3.960 0.070 0.000 0.294 33 G HA3 0.504 4.506 3.960 0.070 0.000 0.294 33 G C -1.362 173.341 174.900 -0.327 0.000 1.451 33 G CA -0.738 44.093 45.100 -0.448 0.000 0.869 33 G HN 0.491 nan 8.290 nan 0.000 0.516 34 T N -0.044 114.450 114.554 -0.098 0.000 2.881 34 T HA 0.804 5.196 4.350 0.070 0.000 0.290 34 T C -0.323 174.444 174.700 0.113 0.000 1.000 34 T CA -0.092 61.996 62.100 -0.020 0.000 0.978 34 T CB 1.722 70.511 68.868 -0.131 0.000 0.997 34 T HN 1.483 nan 8.240 nan 0.000 0.443 35 A N 1.835 124.789 122.820 0.224 0.000 2.486 35 A HA 0.909 5.271 4.320 0.070 0.000 0.300 35 A C -0.401 177.386 177.584 0.337 0.000 1.048 35 A CA -0.891 51.298 52.037 0.254 0.000 0.696 35 A CB 1.268 20.414 19.000 0.244 0.000 1.278 35 A HN 1.100 nan 8.150 nan 0.000 0.405 36 A N 0.990 123.977 122.820 0.279 0.000 2.340 36 A HA 0.582 4.944 4.320 0.070 0.000 0.268 36 A C -0.304 177.480 177.584 0.333 0.000 1.100 36 A CA -0.108 52.099 52.037 0.283 0.000 0.803 36 A CB 0.265 19.402 19.000 0.228 0.000 1.043 36 A HN 0.839 nan 8.150 nan 0.000 0.488 37 D N 0.193 120.783 120.400 0.317 0.000 2.317 37 D HA 0.293 4.975 4.640 0.070 0.000 0.234 37 D C 0.528 176.989 176.300 0.268 0.000 1.112 37 D CA -0.206 54.000 54.000 0.344 0.000 0.840 37 D CB 0.389 41.370 40.800 0.300 0.000 1.078 37 D HN 0.476 nan 8.370 nan 0.000 0.486 38 Y N 4.669 125.057 120.300 0.147 0.000 2.200 38 Y HA -0.104 4.488 4.550 0.070 0.000 0.290 38 Y C 2.049 177.984 175.900 0.058 0.000 1.137 38 Y CA 1.625 59.778 58.100 0.088 0.000 1.163 38 Y CB 0.153 38.654 38.460 0.067 0.000 0.988 38 Y HN 0.413 nan 8.280 nan 0.000 0.518 39 K N -0.092 120.394 120.400 0.143 0.000 2.026 39 K HA -0.182 4.179 4.320 0.070 0.000 0.208 39 K C 2.306 178.861 176.600 -0.075 0.000 1.048 39 K CA 1.911 58.221 56.287 0.038 0.000 0.929 39 K CB -0.322 32.244 32.500 0.110 0.000 0.713 39 K HN 0.493 nan 8.250 nan 0.000 0.439 40 S N -0.485 115.193 115.700 -0.037 0.000 2.387 40 S HA -0.089 4.423 4.470 0.070 0.000 0.226 40 S C 1.979 176.577 174.600 -0.004 0.000 1.026 40 S CA 1.514 59.653 58.200 -0.101 0.000 0.972 40 S CB -0.538 62.527 63.200 -0.225 0.000 0.814 40 S HN 0.270 nan 8.310 nan 0.000 0.477 41 T N 1.838 116.428 114.554 0.060 0.000 2.708 41 T HA -0.085 4.306 4.350 0.070 0.000 0.266 41 T C 1.969 176.414 174.700 -0.425 0.000 1.037 41 T CA 1.733 63.784 62.100 -0.082 0.000 1.146 41 T CB -0.454 68.365 68.868 -0.082 0.000 0.865 41 T HN 0.405 nan 8.240 nan 0.000 0.435 42 Q N 0.976 120.500 119.800 -0.460 0.000 2.119 42 Q HA -0.005 4.377 4.340 0.070 0.000 0.201 42 Q C 2.481 178.279 176.000 -0.336 0.000 0.972 42 Q CA 1.494 57.000 55.803 -0.496 0.000 0.847 42 Q CB -0.692 27.638 28.738 -0.679 0.000 0.903 42 Q HN 0.429 nan 8.270 nan 0.000 0.433 43 S N -0.884 114.666 115.700 -0.249 0.000 2.368 43 S HA -0.140 4.372 4.470 0.070 0.000 0.225 43 S C 1.851 176.342 174.600 -0.181 0.000 1.030 43 S CA 1.292 59.389 58.200 -0.172 0.000 0.999 43 S CB -0.409 62.713 63.200 -0.130 0.000 0.844 43 S HN 0.526 nan 8.310 nan 0.000 0.459 44 A N 1.132 123.820 122.820 -0.220 0.000 1.897 44 A HA 0.105 4.467 4.320 0.070 0.000 0.215 44 A C 2.120 179.447 177.584 -0.428 0.000 1.181 44 A CA 1.261 53.159 52.037 -0.232 0.000 0.620 44 A CB -0.680 18.268 19.000 -0.085 0.000 0.821 44 A HN 0.611 nan 8.150 nan 0.000 0.443 45 I N -0.013 120.155 120.570 -0.670 0.000 2.252 45 I HA -0.224 3.988 4.170 0.070 0.000 0.245 45 I C 1.724 177.687 176.117 -0.257 0.000 1.102 45 I CA 1.355 62.314 61.300 -0.569 0.000 1.385 45 I CB -0.404 37.240 38.000 -0.593 0.000 1.064 45 I HN 0.245 nan 8.210 nan 0.000 0.414 46 D N 0.554 120.826 120.400 -0.212 0.000 2.144 46 D HA -0.191 4.491 4.640 0.070 0.000 0.199 46 D C 2.238 178.496 176.300 -0.069 0.000 0.984 46 D CA 1.197 55.127 54.000 -0.117 0.000 0.834 46 D CB -0.219 40.519 40.800 -0.102 0.000 0.955 46 D HN 0.468 nan 8.370 nan 0.000 0.465 47 Q N -0.297 119.461 119.800 -0.069 0.000 2.123 47 Q HA -0.064 4.318 4.340 0.070 0.000 0.199 47 Q C 2.224 178.235 176.000 0.018 0.000 0.966 47 Q CA 0.592 56.388 55.803 -0.012 0.000 0.845 47 Q CB 0.083 28.819 28.738 -0.004 0.000 0.907 47 Q HN 0.242 nan 8.270 nan 0.000 0.439 48 I N 0.310 120.883 120.570 0.005 0.000 2.252 48 I HA -0.220 3.991 4.170 0.070 0.000 0.245 48 I C 2.172 178.308 176.117 0.032 0.000 1.102 48 I CA 1.373 62.702 61.300 0.048 0.000 1.385 48 I CB -0.326 37.734 38.000 0.101 0.000 1.064 48 I HN 0.123 nan 8.210 nan 0.000 0.414 49 T N 0.008 114.562 114.554 0.000 0.000 2.788 49 T HA -0.140 4.252 4.350 0.070 0.000 0.268 49 T C 1.992 176.697 174.700 0.009 0.000 1.044 49 T CA 1.414 63.514 62.100 0.000 0.000 1.139 49 T CB -0.864 67.991 68.868 -0.022 0.000 0.867 49 T HN 0.551 nan 8.240 nan 0.000 0.454 50 G N 1.601 110.406 108.800 0.009 0.000 2.418 50 G HA2 -0.206 3.796 3.960 0.070 0.000 0.217 50 G HA3 -0.206 3.796 3.960 0.070 0.000 0.217 50 G C 1.606 176.523 174.900 0.027 0.000 1.158 50 G CA 0.696 45.806 45.100 0.017 0.000 0.771 50 G HN 0.435 nan 8.290 nan 0.000 0.545 51 K N -0.170 120.254 120.400 0.040 0.000 2.057 51 K HA 0.089 4.451 4.320 0.070 0.000 0.207 51 K C 2.455 179.076 176.600 0.034 0.000 1.049 51 K CA 0.723 57.037 56.287 0.045 0.000 0.931 51 K CB -0.249 32.290 32.500 0.065 0.000 0.714 51 K HN 0.263 nan 8.250 nan 0.000 0.440 52 L N 1.069 122.311 121.223 0.031 0.000 2.141 52 L HA -0.150 4.232 4.340 0.070 0.000 0.209 52 L C 1.750 178.631 176.870 0.019 0.000 1.094 52 L CA 0.726 55.581 54.840 0.025 0.000 0.763 52 L CB -0.413 41.661 42.059 0.026 0.000 0.908 52 L HN 0.184 nan 8.230 nan 0.000 0.437 53 N N 0.199 118.909 118.700 0.017 0.000 2.309 53 N HA -0.127 4.654 4.740 0.070 0.000 0.182 53 N C 1.907 177.425 175.510 0.014 0.000 1.018 53 N CA 1.017 54.075 53.050 0.013 0.000 0.876 53 N CB -0.115 38.379 38.487 0.011 0.000 0.972 53 N HN 0.322 nan 8.380 nan 0.000 0.434 54 R N 0.011 120.522 120.500 0.018 0.000 2.075 54 R HA 0.169 4.551 4.340 0.070 0.000 0.226 54 R C 1.968 178.280 176.300 0.020 0.000 1.114 54 R CA 0.687 56.799 56.100 0.019 0.000 0.972 54 R CB -0.031 30.282 30.300 0.022 0.000 0.869 54 R HN 0.179 nan 8.270 nan 0.000 0.437 55 L N 0.420 121.655 121.223 0.020 0.000 2.202 55 L HA 0.128 4.510 4.340 0.070 0.000 0.205 55 L C 0.535 177.410 176.870 0.008 0.000 1.083 55 L CA 0.179 55.029 54.840 0.017 0.000 0.790 55 L CB 0.055 42.126 42.059 0.020 0.000 0.942 55 L HN 0.031 nan 8.230 nan 0.000 0.452 56 I N 0.891 121.466 120.570 0.008 0.000 2.365 56 I HA 0.318 4.530 4.170 0.070 0.000 0.291 56 I C 1.133 177.251 176.117 0.002 0.000 1.004 56 I CA 0.074 61.376 61.300 0.003 0.000 1.311 56 I CB 0.329 38.333 38.000 0.006 0.000 1.401 56 I HN 0.333 nan 8.210 nan 0.000 0.491 57 G N 4.983 113.781 108.800 -0.003 0.000 2.142 57 G HA2 -0.233 3.769 3.960 0.070 0.000 0.225 57 G HA3 -0.233 3.769 3.960 0.070 0.000 0.225 57 G C 0.318 175.217 174.900 -0.002 0.000 1.015 57 G CA -0.382 44.716 45.100 -0.002 0.000 0.716 57 G HN 0.610 nan 8.290 nan 0.000 0.508 58 K N 0.490 120.886 120.400 -0.005 0.000 2.319 58 K HA 0.393 4.755 4.320 0.070 0.000 0.265 58 K C 0.411 177.008 176.600 -0.006 0.000 1.000 58 K CA 0.393 56.678 56.287 -0.004 0.000 0.943 58 K CB 0.418 32.914 32.500 -0.007 0.000 0.950 58 K HN 0.138 nan 8.250 nan 0.000 0.485 59 T N 3.206 117.759 114.554 -0.002 0.000 2.747 59 T HA 0.165 4.557 4.350 0.070 0.000 0.301 59 T C -0.085 174.614 174.700 -0.001 0.000 0.952 59 T CA -0.742 61.356 62.100 -0.003 0.000 0.983 59 T CB 0.077 68.944 68.868 -0.002 0.000 0.930 59 T HN 0.400 nan 8.240 nan 0.000 0.494 60 N N 3.294 121.992 118.700 -0.003 0.000 2.515 60 N HA 0.179 4.961 4.740 0.070 0.000 0.279 60 N C 0.293 175.808 175.510 0.008 0.000 1.164 60 N CA -0.590 52.465 53.050 0.008 0.000 0.982 60 N CB 1.231 39.721 38.487 0.005 0.000 1.170 60 N HN 0.667 nan 8.380 nan 0.000 0.474 61 Q N -0.202 119.607 119.800 0.016 0.000 2.260 61 Q HA 0.228 4.610 4.340 0.070 0.000 0.242 61 Q C -0.371 175.549 176.000 -0.133 0.000 0.932 61 Q CA -0.617 55.138 55.803 -0.080 0.000 0.891 61 Q CB 1.317 29.967 28.738 -0.147 0.000 1.222 61 Q HN 0.416 nan 8.270 nan 0.000 0.453 62 Q N 1.326 120.993 119.800 -0.221 0.000 2.314 62 Q HA 0.292 4.674 4.340 0.070 0.000 0.258 62 Q C -1.601 174.155 176.000 -0.407 0.000 0.954 62 Q CA -0.119 55.578 55.803 -0.177 0.000 0.890 62 Q CB 0.512 29.181 28.738 -0.116 0.000 1.210 62 Q HN 0.556 nan 8.270 nan 0.000 0.410 63 F N 1.557 121.498 119.950 -0.016 0.000 2.546 63 F HA 0.413 4.982 4.527 0.069 0.000 0.320 63 F C 0.069 175.861 175.800 -0.013 0.000 1.076 63 F CA -0.732 57.260 58.000 -0.013 0.000 0.928 63 F CB 2.020 41.010 39.000 -0.017 0.000 1.189 63 F HN 0.513 nan 8.300 nan 0.000 0.465 64 E N 1.121 121.426 120.200 0.175 0.000 2.316 64 E HA 0.507 4.898 4.350 0.070 0.000 0.258 64 E C -1.147 175.502 176.600 0.081 0.000 0.952 64 E CA -1.140 55.315 56.400 0.090 0.000 0.818 64 E CB 2.019 31.748 29.700 0.049 0.000 1.260 64 E HN 0.399 nan 8.360 nan 0.000 0.416 65 L N 2.179 123.427 121.223 0.040 0.000 2.453 65 L HA 0.080 4.462 4.340 0.070 0.000 0.272 65 L C 0.899 177.783 176.870 0.023 0.000 1.182 65 L CA 0.546 55.397 54.840 0.017 0.000 0.858 65 L CB 0.225 42.280 42.059 -0.008 0.000 1.120 65 L HN 0.608 nan 8.230 nan 0.000 0.474 66 I N -2.134 118.447 120.570 0.017 0.000 4.403 66 I HA 0.272 4.484 4.170 0.070 0.000 0.331 66 I C -0.171 175.951 176.117 0.009 0.000 1.327 66 I CA -0.374 60.939 61.300 0.022 0.000 1.175 66 I CB 0.527 38.550 38.000 0.039 0.000 1.165 66 I HN 0.463 nan 8.210 nan 0.000 0.413 67 D N 0.340 120.735 120.400 -0.009 0.000 2.727 67 D HA 0.387 5.069 4.640 0.070 0.000 0.264 67 D C -0.917 175.352 176.300 -0.051 0.000 1.101 67 D CA -0.686 53.302 54.000 -0.020 0.000 1.122 67 D CB 0.661 41.451 40.800 -0.017 0.000 1.390 67 D HN -0.037 nan 8.370 nan 0.000 0.606 68 N N -0.749 117.913 118.700 -0.064 0.000 2.371 68 N HA 0.148 4.930 4.740 0.070 0.000 0.291 68 N C -0.392 175.028 175.510 -0.149 0.000 1.053 68 N CA -0.237 52.747 53.050 -0.111 0.000 0.870 68 N CB 2.274 40.731 38.487 -0.050 0.000 1.503 68 N HN 0.483 nan 8.380 nan 0.000 0.485 69 E N 1.691 121.698 120.200 -0.322 0.000 2.170 69 E HA 0.014 4.406 4.350 0.070 0.000 0.191 69 E C 0.518 177.023 176.600 -0.158 0.000 0.981 69 E CA 1.090 57.296 56.400 -0.323 0.000 0.830 69 E CB 0.213 29.593 29.700 -0.533 0.000 0.775 69 E HN 0.524 nan 8.360 nan 0.000 0.470 70 F N 0.273 120.228 119.950 0.009 0.000 2.374 70 F HA 0.182 4.751 4.527 0.070 0.000 0.291 70 F C 0.780 176.585 175.800 0.008 0.000 1.084 70 F CA 0.149 58.154 58.000 0.008 0.000 1.413 70 F CB -0.053 38.952 39.000 0.007 0.000 1.099 70 F HN -0.205 nan 8.300 nan 0.000 0.534 71 N N 0.369 119.163 118.700 0.157 0.000 2.617 71 N HA 0.094 4.876 4.740 0.070 0.000 0.263 71 N C -0.952 174.586 175.510 0.047 0.000 1.074 71 N CA -0.208 52.900 53.050 0.096 0.000 0.841 71 N CB 0.806 39.350 38.487 0.095 0.000 1.221 71 N HN 0.028 nan 8.380 nan 0.000 0.529 72 E N 3.100 123.323 120.200 0.038 0.000 2.465 72 E HA 0.004 4.396 4.350 0.070 0.000 0.260 72 E C 0.306 176.917 176.600 0.018 0.000 0.980 72 E CA -0.169 56.243 56.400 0.021 0.000 0.927 72 E CB 0.511 30.224 29.700 0.022 0.000 0.934 72 E HN 0.580 nan 8.360 nan 0.000 0.459 73 I N 0.829 121.406 120.570 0.012 0.000 3.079 73 I HA 0.141 4.353 4.170 0.070 0.000 0.295 73 I C 0.414 176.539 176.117 0.014 0.000 1.094 73 I CA -0.912 60.396 61.300 0.013 0.000 1.295 73 I CB 0.498 38.505 38.000 0.011 0.000 1.443 73 I HN 0.505 nan 8.210 nan 0.000 0.607 74 E N 2.615 122.823 120.200 0.014 0.000 2.452 74 E HA -0.048 4.344 4.350 0.070 0.000 0.261 74 E C 0.083 176.689 176.600 0.011 0.000 0.987 74 E CA -0.434 55.973 56.400 0.012 0.000 0.926 74 E CB 0.620 30.327 29.700 0.011 0.000 0.934 74 E HN 0.590 nan 8.360 nan 0.000 0.452 75 Q N 2.188 121.993 119.800 0.008 0.000 2.170 75 Q HA -0.249 4.133 4.340 0.070 0.000 0.203 75 Q C 1.917 177.921 176.000 0.006 0.000 0.976 75 Q CA 1.822 57.630 55.803 0.007 0.000 0.858 75 Q CB -0.207 28.533 28.738 0.004 0.000 0.907 75 Q HN 0.797 nan 8.270 nan 0.000 0.433 76 Q N -0.092 119.710 119.800 0.002 0.000 2.083 76 Q HA -0.108 4.274 4.340 0.070 0.000 0.198 76 Q C 2.030 178.035 176.000 0.009 0.000 0.969 76 Q CA 0.670 56.471 55.803 -0.003 0.000 0.838 76 Q CB 0.196 28.928 28.738 -0.009 0.000 0.900 76 Q HN 0.253 nan 8.270 nan 0.000 0.436 77 I N 0.238 120.818 120.570 0.017 0.000 2.252 77 I HA -0.154 4.058 4.170 0.070 0.000 0.245 77 I C 2.313 178.455 176.117 0.041 0.000 1.102 77 I CA 1.512 62.830 61.300 0.031 0.000 1.385 77 I CB -1.555 36.461 38.000 0.027 0.000 1.064 77 I HN 0.354 nan 8.210 nan 0.000 0.414 78 G N 1.229 110.048 108.800 0.031 0.000 2.440 78 G HA2 -0.267 3.735 3.960 0.070 0.000 0.218 78 G HA3 -0.267 3.735 3.960 0.070 0.000 0.218 78 G C 1.508 176.437 174.900 0.049 0.000 1.154 78 G CA 0.546 45.667 45.100 0.034 0.000 0.767 78 G HN 0.343 nan 8.290 nan 0.000 0.552 79 N N 0.195 118.922 118.700 0.044 0.000 2.244 79 N HA -0.070 4.712 4.740 0.070 0.000 0.183 79 N C 2.322 177.900 175.510 0.114 0.000 1.016 79 N CA 0.894 53.977 53.050 0.056 0.000 0.866 79 N CB -0.073 38.422 38.487 0.013 0.000 0.980 79 N HN 0.203 nan 8.380 nan 0.000 0.430 80 V N 1.617 121.598 119.914 0.112 0.000 2.379 80 V HA -0.127 4.035 4.120 0.070 0.000 0.245 80 V C 2.285 178.536 176.094 0.263 0.000 1.044 80 V CA 0.991 63.421 62.300 0.217 0.000 1.036 80 V CB -0.258 31.654 31.823 0.149 0.000 0.664 80 V HN 0.185 nan 8.190 nan 0.000 0.453 81 I N 0.572 121.230 120.570 0.147 0.000 2.179 81 I HA -0.235 3.977 4.170 0.070 0.000 0.242 81 I C 2.332 178.503 176.117 0.090 0.000 1.088 81 I CA 1.607 62.967 61.300 0.099 0.000 1.357 81 I CB -0.493 37.542 38.000 0.058 0.000 1.051 81 I HN 0.347 nan 8.210 nan 0.000 0.409 82 N N 0.013 118.776 118.700 0.104 0.000 2.166 82 N HA -0.244 4.538 4.740 0.070 0.000 0.186 82 N C 1.400 176.989 175.510 0.132 0.000 1.019 82 N CA 1.148 54.253 53.050 0.091 0.000 0.856 82 N CB -0.511 38.027 38.487 0.084 0.000 0.993 82 N HN 0.498 nan 8.380 nan 0.000 0.426 83 W N 1.654 122.952 121.300 -0.004 0.000 2.388 83 W HA -0.056 4.646 4.660 0.070 0.000 0.294 83 W C 1.818 178.335 176.519 -0.004 0.000 1.212 83 W CA 1.296 58.638 57.345 -0.005 0.000 1.271 83 W CB -0.575 28.882 29.460 -0.005 0.000 1.126 83 W HN -0.108 nan 8.180 nan 0.000 0.535 84 T N 0.428 114.910 114.554 -0.119 0.000 2.732 84 T HA -0.170 4.222 4.350 0.070 0.000 0.261 84 T C 1.872 176.446 174.700 -0.211 0.000 1.040 84 T CA 1.635 63.550 62.100 -0.310 0.000 1.145 84 T CB -0.443 68.359 68.868 -0.109 0.000 0.866 84 T HN 0.161 nan 8.240 nan 0.000 0.427 85 R N 1.009 121.451 120.500 -0.097 0.000 2.091 85 R HA -0.145 4.237 4.340 0.070 0.000 0.238 85 R C 1.824 178.079 176.300 -0.075 0.000 1.136 85 R CA 1.833 57.888 56.100 -0.076 0.000 0.959 85 R CB -0.257 30.015 30.300 -0.046 0.000 0.856 85 R HN 0.291 nan 8.270 nan 0.000 0.437 86 D N -0.054 120.302 120.400 -0.073 0.000 2.178 86 D HA -0.088 4.594 4.640 0.070 0.000 0.202 86 D C 1.644 177.886 176.300 -0.097 0.000 0.974 86 D CA 1.289 55.255 54.000 -0.058 0.000 0.841 86 D CB -0.057 40.730 40.800 -0.022 0.000 0.953 86 D HN 0.404 nan 8.370 nan 0.000 0.478 87 A N 0.821 123.522 122.820 -0.198 0.000 1.969 87 A HA -0.110 4.252 4.320 0.070 0.000 0.218 87 A C 2.169 179.652 177.584 -0.168 0.000 1.169 87 A CA 0.911 52.804 52.037 -0.241 0.000 0.635 87 A CB -0.291 18.436 19.000 -0.455 0.000 0.810 87 A HN 0.079 nan 8.150 nan 0.000 0.445 88 M N -0.460 119.064 119.600 -0.128 0.000 2.175 88 M HA -0.090 4.432 4.480 0.070 0.000 0.264 88 M C 2.132 178.483 176.300 0.085 0.000 1.063 88 M CA 1.822 57.105 55.300 -0.028 0.000 1.119 88 M CB -1.738 30.868 32.600 0.011 0.000 1.377 88 M HN 0.415 nan 8.290 nan 0.000 0.415 89 T N 0.586 115.168 114.554 0.047 0.000 2.746 89 T HA -0.115 4.277 4.350 0.070 0.000 0.267 89 T C 1.747 176.496 174.700 0.082 0.000 1.039 89 T CA 1.136 63.284 62.100 0.081 0.000 1.142 89 T CB -0.105 68.778 68.868 0.026 0.000 0.866 89 T HN 0.319 nan 8.240 nan 0.000 0.444 90 E N 0.864 121.076 120.200 0.019 0.000 2.110 90 E HA -0.016 4.376 4.350 0.070 0.000 0.193 90 E C 2.259 178.871 176.600 0.020 0.000 0.988 90 E CA 0.731 57.140 56.400 0.014 0.000 0.804 90 E CB -0.361 29.320 29.700 -0.031 0.000 0.745 90 E HN 0.527 nan 8.360 nan 0.000 0.458 91 I N -0.653 119.885 120.570 -0.053 0.000 2.202 91 I HA -0.229 3.982 4.170 0.070 0.000 0.242 91 I C 2.268 178.337 176.117 -0.080 0.000 1.091 91 I CA 1.188 62.405 61.300 -0.138 0.000 1.368 91 I CB -0.332 37.483 38.000 -0.308 0.000 1.058 91 I HN 0.131 nan 8.210 nan 0.000 0.410 92 W N 0.738 122.053 121.300 0.024 0.000 2.388 92 W HA -0.152 4.550 4.660 0.069 0.000 0.294 92 W C 2.884 179.420 176.519 0.029 0.000 1.212 92 W CA 0.851 58.209 57.345 0.021 0.000 1.271 92 W CB -0.301 29.149 29.460 -0.017 0.000 1.126 92 W HN -0.029 nan 8.180 nan 0.000 0.535 93 S N -0.511 115.336 115.700 0.246 0.000 2.368 93 S HA -0.289 4.223 4.470 0.070 0.000 0.225 93 S C 1.443 176.125 174.600 0.137 0.000 1.030 93 S CA 1.562 59.855 58.200 0.156 0.000 0.999 93 S CB -0.930 62.337 63.200 0.110 0.000 0.844 93 S HN 0.414 nan 8.310 nan 0.000 0.459 94 Y N 3.265 123.576 120.300 0.019 0.000 2.097 94 Y HA -0.203 4.389 4.550 0.070 0.000 0.282 94 Y C 2.074 177.973 175.900 -0.002 0.000 1.152 94 Y CA 1.755 59.849 58.100 -0.009 0.000 1.136 94 Y CB -0.556 37.876 38.460 -0.046 0.000 0.975 94 Y HN 0.163 nan 8.280 nan 0.000 0.498 95 N N 0.653 119.392 118.700 0.065 0.000 2.104 95 N HA -0.199 4.583 4.740 0.070 0.000 0.190 95 N C 1.993 177.499 175.510 -0.006 0.000 1.024 95 N CA 1.620 54.661 53.050 -0.015 0.000 0.853 95 N CB -0.879 37.625 38.487 0.029 0.000 1.008 95 N HN 0.561 nan 8.380 nan 0.000 0.424 96 A N 0.882 123.754 122.820 0.087 0.000 1.902 96 A HA -0.149 4.213 4.320 0.070 0.000 0.217 96 A C 2.170 179.749 177.584 -0.009 0.000 1.181 96 A CA 1.538 53.617 52.037 0.070 0.000 0.623 96 A CB -0.551 18.508 19.000 0.098 0.000 0.818 96 A HN 0.391 nan 8.150 nan 0.000 0.443 97 E N -0.847 119.323 120.200 -0.050 0.000 2.107 97 E HA -0.140 4.252 4.350 0.070 0.000 0.191 97 E C 1.881 178.405 176.600 -0.127 0.000 0.982 97 E CA 1.023 57.378 56.400 -0.076 0.000 0.809 97 E CB -0.114 29.545 29.700 -0.069 0.000 0.756 97 E HN 0.475 nan 8.360 nan 0.000 0.459 98 L N 0.702 121.786 121.223 -0.233 0.000 2.072 98 L HA -0.090 4.292 4.340 0.070 0.000 0.205 98 L C 2.174 178.967 176.870 -0.129 0.000 1.079 98 L CA 1.211 55.901 54.840 -0.250 0.000 0.752 98 L CB -0.546 41.235 42.059 -0.462 0.000 0.906 98 L HN 0.232 nan 8.230 nan 0.000 0.436 99 L N -1.103 120.066 121.223 -0.090 0.000 2.012 99 L HA -0.166 4.216 4.340 0.070 0.000 0.210 99 L C 2.361 179.221 176.870 -0.017 0.000 1.073 99 L CA 1.999 56.819 54.840 -0.033 0.000 0.748 99 L CB -0.774 41.288 42.059 0.006 0.000 0.891 99 L HN 0.110 nan 8.230 nan 0.000 0.431 100 V N 0.110 120.013 119.914 -0.017 0.000 2.295 100 V HA -0.295 3.867 4.120 0.070 0.000 0.246 100 V C 2.812 178.901 176.094 -0.008 0.000 1.049 100 V CA 1.707 64.003 62.300 -0.006 0.000 1.024 100 V CB -1.293 30.525 31.823 -0.007 0.000 0.648 100 V HN 0.642 nan 8.190 nan 0.000 0.447 101 A N -0.766 122.039 122.820 -0.026 0.000 1.902 101 A HA -0.271 4.091 4.320 0.070 0.000 0.217 101 A C 2.291 179.871 177.584 -0.007 0.000 1.181 101 A CA 2.400 54.423 52.037 -0.023 0.000 0.623 101 A CB -0.514 18.460 19.000 -0.042 0.000 0.818 101 A HN 0.498 nan 8.150 nan 0.000 0.443 102 M N -0.872 118.720 119.600 -0.014 0.000 2.099 102 M HA -0.135 4.387 4.480 0.070 0.000 0.262 102 M C 1.944 178.268 176.300 0.041 0.000 1.067 102 M CA 1.778 57.080 55.300 0.003 0.000 1.124 102 M CB -0.306 32.283 32.600 -0.018 0.000 1.353 102 M HN 0.401 nan 8.290 nan 0.000 0.410 103 E N 0.580 120.804 120.200 0.040 0.000 2.077 103 E HA -0.175 4.217 4.350 0.070 0.000 0.193 103 E C 1.634 178.293 176.600 0.100 0.000 0.989 103 E CA 1.170 57.618 56.400 0.080 0.000 0.800 103 E CB -0.628 29.107 29.700 0.058 0.000 0.746 103 E HN 0.591 nan 8.360 nan 0.000 0.452 104 N N 1.129 119.863 118.700 0.056 0.000 2.166 104 N HA -0.178 4.604 4.740 0.070 0.000 0.186 104 N C 1.865 177.403 175.510 0.047 0.000 1.019 104 N CA 1.048 54.123 53.050 0.042 0.000 0.856 104 N CB -0.383 38.114 38.487 0.017 0.000 0.993 104 N HN 0.161 nan 8.380 nan 0.000 0.426 105 Q N 0.074 119.907 119.800 0.055 0.000 2.084 105 Q HA -0.127 4.255 4.340 0.070 0.000 0.202 105 Q C 2.034 178.092 176.000 0.097 0.000 0.978 105 Q CA 1.412 57.250 55.803 0.058 0.000 0.844 105 Q CB -0.298 28.470 28.738 0.049 0.000 0.898 105 Q HN 0.563 nan 8.270 nan 0.000 0.426 106 H N -1.330 117.759 119.070 0.032 0.000 2.363 106 H HA -0.057 4.541 4.556 0.070 0.000 0.301 106 H C 1.384 176.751 175.328 0.066 0.000 1.074 106 H CA 1.717 57.795 56.048 0.051 0.000 1.354 106 H CB 0.319 30.107 29.762 0.042 0.000 1.397 106 H HN 0.319 nan 8.280 nan 0.000 0.516 107 T N 1.333 115.893 114.554 0.011 0.000 2.746 107 T HA -0.113 4.279 4.350 0.070 0.000 0.267 107 T C 2.259 176.946 174.700 -0.021 0.000 1.039 107 T CA 1.446 63.534 62.100 -0.019 0.000 1.142 107 T CB -0.173 68.727 68.868 0.053 0.000 0.866 107 T HN 0.280 nan 8.240 nan 0.000 0.444 108 I N 1.190 121.758 120.570 -0.004 0.000 2.202 108 I HA -0.150 4.062 4.170 0.070 0.000 0.242 108 I C 2.301 178.430 176.117 0.020 0.000 1.091 108 I CA 1.164 62.464 61.300 -0.000 0.000 1.368 108 I CB -0.315 37.682 38.000 -0.005 0.000 1.058 108 I HN 0.116 nan 8.210 nan 0.000 0.410 109 D N 0.740 121.158 120.400 0.032 0.000 2.178 109 D HA -0.157 4.525 4.640 0.070 0.000 0.202 109 D C 2.160 178.522 176.300 0.104 0.000 0.974 109 D CA 1.009 55.086 54.000 0.128 0.000 0.841 109 D CB -0.194 40.689 40.800 0.138 0.000 0.953 109 D HN 0.300 nan 8.370 nan 0.000 0.478 110 L N 0.605 121.773 121.223 -0.093 0.000 2.017 110 L HA -0.177 4.204 4.340 0.070 0.000 0.208 110 L C 2.216 179.051 176.870 -0.058 0.000 1.073 110 L CA 1.700 56.444 54.840 -0.160 0.000 0.745 110 L CB -0.164 41.728 42.059 -0.279 0.000 0.894 110 L HN -0.037 nan 8.230 nan 0.000 0.432 111 A N -0.927 121.917 122.820 0.040 0.000 1.968 111 A HA -0.247 4.115 4.320 0.070 0.000 0.217 111 A C 1.948 179.607 177.584 0.125 0.000 1.169 111 A CA 1.683 53.825 52.037 0.175 0.000 0.638 111 A CB -0.702 18.413 19.000 0.192 0.000 0.812 111 A HN 0.572 nan 8.150 nan 0.000 0.446 112 D N -0.535 119.893 120.400 0.047 0.000 2.144 112 D HA -0.120 4.562 4.640 0.070 0.000 0.199 112 D C 2.176 178.396 176.300 -0.133 0.000 0.984 112 D CA 1.509 55.525 54.000 0.026 0.000 0.834 112 D CB -0.087 40.793 40.800 0.134 0.000 0.955 112 D HN 0.333 nan 8.370 nan 0.000 0.465 113 S N -0.408 115.070 115.700 -0.370 0.000 2.348 113 S HA -0.146 4.365 4.470 0.070 0.000 0.221 113 S C 1.776 176.070 174.600 -0.511 0.000 1.033 113 S CA 1.070 58.720 58.200 -0.918 0.000 1.010 113 S CB -0.256 62.363 63.200 -0.969 0.000 0.891 113 S HN 0.186 nan 8.310 nan 0.000 0.442 114 E N 0.641 120.628 120.200 -0.354 0.000 2.153 114 E HA -0.157 4.235 4.350 0.070 0.000 0.194 114 E C 1.925 178.176 176.600 -0.581 0.000 0.988 114 E CA 1.101 57.251 56.400 -0.416 0.000 0.811 114 E CB -0.444 29.026 29.700 -0.383 0.000 0.746 114 E HN 0.579 nan 8.360 nan 0.000 0.466 115 M N 0.455 119.761 119.600 -0.489 0.000 2.132 115 M HA -0.106 4.416 4.480 0.070 0.000 0.263 115 M C 2.330 178.540 176.300 -0.150 0.000 1.065 115 M CA 1.416 56.507 55.300 -0.348 0.000 1.122 115 M CB -0.261 32.287 32.600 -0.086 0.000 1.365 115 M HN -0.039 nan 8.290 nan 0.000 0.411 116 S N -0.216 115.411 115.700 -0.123 0.000 2.368 116 S HA -0.136 4.376 4.470 0.070 0.000 0.224 116 S C 1.899 176.531 174.600 0.053 0.000 1.029 116 S CA 1.444 59.663 58.200 0.032 0.000 0.988 116 S CB -0.201 63.011 63.200 0.019 0.000 0.838 116 S HN 0.573 nan 8.310 nan 0.000 0.462 117 K N 0.360 120.705 120.400 -0.091 0.000 2.063 117 K HA -0.105 4.257 4.320 0.070 0.000 0.208 117 K C 2.070 178.659 176.600 -0.018 0.000 1.048 117 K CA 1.487 57.734 56.287 -0.066 0.000 0.928 117 K CB -0.408 32.009 32.500 -0.138 0.000 0.713 117 K HN 0.307 nan 8.250 nan 0.000 0.442 118 L N 0.283 121.469 121.223 -0.062 0.000 2.056 118 L HA -0.177 4.205 4.340 0.070 0.000 0.207 118 L C 2.213 179.149 176.870 0.109 0.000 1.078 118 L CA 1.551 56.380 54.840 -0.018 0.000 0.749 118 L CB -0.593 41.383 42.059 -0.138 0.000 0.901 118 L HN 0.149 nan 8.230 nan 0.000 0.433 119 Y N 0.251 120.586 120.300 0.058 0.000 2.181 119 Y HA -0.219 4.349 4.550 0.031 0.000 0.288 119 Y C 2.401 178.444 175.900 0.239 0.000 1.146 119 Y CA 1.991 60.217 58.100 0.211 0.000 1.164 119 Y CB 0.030 38.637 38.460 0.246 0.000 0.982 119 Y HN 0.268 nan 8.280 nan 0.000 0.515 120 E N 0.210 120.537 120.200 0.210 0.000 2.152 120 E HA -0.186 4.206 4.350 0.070 0.000 0.192 120 E C 2.273 178.879 176.600 0.011 0.000 0.983 120 E CA 0.911 57.373 56.400 0.104 0.000 0.818 120 E CB -0.384 29.394 29.700 0.130 0.000 0.758 120 E HN 0.515 nan 8.360 nan 0.000 0.467 121 R N 0.872 121.382 120.500 0.017 0.000 2.083 121 R HA -0.119 4.263 4.340 0.070 0.000 0.237 121 R C 2.204 178.465 176.300 -0.066 0.000 1.137 121 R CA 1.511 57.608 56.100 -0.005 0.000 0.951 121 R CB -0.139 30.177 30.300 0.028 0.000 0.851 121 R HN -0.002 nan 8.270 nan 0.000 0.434 122 V N 1.553 121.405 119.914 -0.103 0.000 2.427 122 V HA -0.216 3.946 4.120 0.070 0.000 0.248 122 V C 2.469 178.210 176.094 -0.588 0.000 1.051 122 V CA 1.985 64.108 62.300 -0.296 0.000 1.048 122 V CB -0.574 31.102 31.823 -0.245 0.000 0.666 122 V HN 0.406 nan 8.190 nan 0.000 0.456 123 K N 0.441 120.548 120.400 -0.488 0.000 2.026 123 K HA -0.216 4.146 4.320 0.070 0.000 0.208 123 K C 2.237 178.718 176.600 -0.200 0.000 1.048 123 K CA 1.672 57.746 56.287 -0.354 0.000 0.929 123 K CB -0.105 32.371 32.500 -0.039 0.000 0.713 123 K HN 0.355 nan 8.250 nan 0.000 0.439 124 K N 0.309 120.633 120.400 -0.127 0.000 2.217 124 K HA -0.137 4.225 4.320 0.070 0.000 0.202 124 K C 2.216 178.762 176.600 -0.091 0.000 1.051 124 K CA 1.017 57.254 56.287 -0.083 0.000 0.952 124 K CB 0.075 32.549 32.500 -0.044 0.000 0.736 124 K HN 0.243 nan 8.250 nan 0.000 0.453 125 Q N 0.564 120.298 119.800 -0.110 0.000 2.119 125 Q HA -0.069 4.312 4.340 0.070 0.000 0.201 125 Q C 1.688 177.690 176.000 0.004 0.000 0.972 125 Q CA 1.060 56.836 55.803 -0.045 0.000 0.847 125 Q CB 0.197 28.885 28.738 -0.083 0.000 0.903 125 Q HN 0.282 nan 8.270 nan 0.000 0.433 126 L N -0.331 120.805 121.223 -0.145 0.000 2.509 126 L HA 0.005 4.387 4.340 0.070 0.000 0.222 126 L C 0.989 177.887 176.870 0.048 0.000 1.123 126 L CA -0.071 54.722 54.840 -0.078 0.000 0.856 126 L CB -0.037 41.836 42.059 -0.309 0.000 0.985 126 L HN 0.187 nan 8.230 nan 0.000 0.456 127 R N 0.229 120.699 120.500 -0.050 0.000 3.883 127 R HA -0.267 4.115 4.340 0.070 0.000 0.407 127 R C 0.978 177.282 176.300 0.007 0.000 0.242 127 R CA 1.990 58.043 56.100 -0.079 0.000 1.306 127 R CB -1.232 28.908 30.300 -0.267 0.000 0.973 127 R HN 0.184 nan 8.270 nan 0.000 0.574 128 E N 1.464 121.694 120.200 0.050 0.000 2.476 128 E HA 0.126 4.518 4.350 0.070 0.000 0.196 128 E C 0.775 177.451 176.600 0.127 0.000 1.029 128 E CA 0.019 56.461 56.400 0.070 0.000 0.896 128 E CB -0.068 29.664 29.700 0.054 0.000 1.012 128 E HN 0.307 nan 8.360 nan 0.000 0.475 129 N N 0.769 119.595 118.700 0.209 0.000 2.412 129 N HA 0.079 4.860 4.740 0.070 0.000 0.184 129 N C 0.096 175.805 175.510 0.331 0.000 1.101 129 N CA 0.245 53.492 53.050 0.327 0.000 0.881 129 N CB 0.805 39.590 38.487 0.497 0.000 0.969 129 N HN 0.043 nan 8.380 nan 0.000 0.459 130 A N -0.079 122.895 122.820 0.258 0.000 2.572 130 A HA 0.649 5.011 4.320 0.070 0.000 0.295 130 A C -1.167 176.613 177.584 0.327 0.000 1.072 130 A CA -0.661 51.566 52.037 0.317 0.000 0.691 130 A CB 1.780 20.887 19.000 0.177 0.000 1.291 130 A HN 0.042 nan 8.150 nan 0.000 0.404 131 E N 1.007 121.453 120.200 0.409 0.000 2.222 131 E HA 0.379 4.771 4.350 0.070 0.000 0.267 131 E C -0.935 175.803 176.600 0.230 0.000 0.884 131 E CA -0.701 55.884 56.400 0.307 0.000 0.764 131 E CB 2.108 32.007 29.700 0.331 0.000 1.169 131 E HN 0.753 nan 8.360 nan 0.000 0.413 132 E N 2.558 122.828 120.200 0.116 0.000 2.289 132 E HA 0.016 4.408 4.350 0.070 0.000 0.278 132 E C -0.178 176.392 176.600 -0.050 0.000 1.032 132 E CA -0.359 55.975 56.400 -0.109 0.000 0.854 132 E CB 0.824 30.409 29.700 -0.191 0.000 1.046 132 E HN 0.528 nan 8.360 nan 0.000 0.409 133 D N 3.105 123.462 120.400 -0.073 0.000 2.333 133 D HA 0.022 4.704 4.640 0.070 0.000 0.208 133 D C 1.240 177.517 176.300 -0.037 0.000 0.984 133 D CA 0.701 54.685 54.000 -0.025 0.000 0.873 133 D CB 0.227 41.023 40.800 -0.008 0.000 0.935 133 D HN 0.812 nan 8.370 nan 0.000 0.521 134 G N -0.138 108.614 108.800 -0.080 0.000 2.201 134 G HA2 -0.279 3.723 3.960 0.070 0.000 0.212 134 G HA3 -0.279 3.723 3.960 0.070 0.000 0.212 134 G C 1.072 175.957 174.900 -0.025 0.000 0.994 134 G CA 0.702 45.741 45.100 -0.101 0.000 0.644 134 G HN 0.606 nan 8.290 nan 0.000 0.508 135 T N -2.215 112.357 114.554 0.030 0.000 3.069 135 T HA 0.499 4.891 4.350 0.070 0.000 0.252 135 T C 2.034 176.837 174.700 0.172 0.000 1.053 135 T CA 1.601 63.764 62.100 0.106 0.000 0.964 135 T CB 0.790 69.701 68.868 0.072 0.000 1.005 135 T HN 2.126 nan 8.240 nan 0.000 0.532 136 G N 0.216 109.110 108.800 0.156 0.000 2.192 136 G HA2 -0.163 3.839 3.960 0.070 0.000 0.193 136 G HA3 -0.163 3.839 3.960 0.070 0.000 0.193 136 G C 0.097 175.122 174.900 0.208 0.000 0.999 136 G CA -0.356 44.883 45.100 0.232 0.000 0.659 136 G HN 0.684 nan 8.290 nan 0.000 0.503 137 C N 0.457 119.791 119.300 0.058 0.000 2.364 137 C HA 0.812 5.314 4.460 0.070 0.000 0.356 137 C C 0.033 174.908 174.990 -0.191 0.000 1.201 137 C CA -0.599 58.443 59.018 0.040 0.000 2.227 137 C CB 0.304 28.094 27.740 0.083 0.000 2.387 137 C HN 0.292 nan 8.230 nan 0.000 0.546 138 F N 1.120 121.132 119.950 0.104 0.000 2.426 138 F HA 0.310 4.869 4.527 0.053 0.000 0.348 138 F C 0.603 176.398 175.800 -0.008 0.000 1.124 138 F CA -0.289 57.734 58.000 0.038 0.000 1.008 138 F CB 0.791 39.786 39.000 -0.009 0.000 1.139 138 F HN 0.563 nan 8.300 nan 0.000 0.452 139 E N 4.394 124.670 120.200 0.126 0.000 2.070 139 E HA 0.234 4.626 4.350 0.070 0.000 0.282 139 E C -0.630 175.914 176.600 -0.093 0.000 1.104 139 E CA -0.374 55.992 56.400 -0.055 0.000 0.876 139 E CB 0.823 30.428 29.700 -0.158 0.000 1.055 139 E HN 0.412 nan 8.360 nan 0.000 0.401 140 I N 3.167 123.635 120.570 -0.171 0.000 2.416 140 I HA -0.005 4.207 4.170 0.070 0.000 0.288 140 I C 0.345 176.280 176.117 -0.303 0.000 1.051 140 I CA 0.152 61.318 61.300 -0.224 0.000 1.375 140 I CB 0.274 38.035 38.000 -0.399 0.000 1.407 140 I HN 0.537 nan 8.210 nan 0.000 0.516 141 F N 5.544 125.444 119.950 -0.084 0.000 2.701 141 F HA 0.164 4.730 4.527 0.066 0.000 0.295 141 F C 0.564 176.417 175.800 0.088 0.000 1.165 141 F CA -0.266 57.744 58.000 0.017 0.000 1.399 141 F CB -0.743 38.303 39.000 0.078 0.000 0.996 141 F HN 0.603 nan 8.300 nan 0.000 0.513 142 H N -3.099 116.041 119.070 0.117 0.000 2.990 142 H HA 0.481 5.078 4.556 0.069 0.000 0.343 142 H C -0.936 174.394 175.328 0.003 0.000 1.270 142 H CA -1.702 54.397 56.048 0.086 0.000 1.118 142 H CB 0.634 30.473 29.762 0.128 0.000 1.861 142 H HN -0.178 nan 8.280 nan 0.000 0.544 143 K N 0.770 121.286 120.400 0.194 0.000 2.378 143 K HA 0.331 4.693 4.320 0.070 0.000 0.288 143 K C -1.093 175.571 176.600 0.107 0.000 1.057 143 K CA -0.243 56.102 56.287 0.097 0.000 0.971 143 K CB 0.417 32.981 32.500 0.107 0.000 0.975 143 K HN 0.545 nan 8.250 nan 0.000 0.475 144 c N 5.543 124.123 118.600 -0.033 0.000 2.437 144 c HA 0.188 4.800 4.570 0.070 0.000 0.307 144 c C -0.246 173.810 174.090 -0.056 0.000 1.093 144 c CA -1.024 55.262 56.329 -0.072 0.000 1.463 144 c CB -1.208 41.178 42.510 -0.207 0.000 1.926 144 c HN 0.931 nan 8.230 nan 0.000 0.420 145 D N 2.665 123.056 120.400 -0.015 0.000 2.380 145 D HA 0.095 4.776 4.640 0.070 0.000 0.254 145 D C 0.911 177.164 176.300 -0.079 0.000 1.288 145 D CA -0.107 53.880 54.000 -0.022 0.000 1.008 145 D CB 0.614 41.421 40.800 0.012 0.000 1.099 145 D HN 0.386 nan 8.370 nan 0.000 0.537 146 D N -1.012 119.341 120.400 -0.079 0.000 2.149 146 D HA -0.160 4.522 4.640 0.070 0.000 0.198 146 D C 1.904 178.132 176.300 -0.121 0.000 0.990 146 D CA 1.237 55.151 54.000 -0.143 0.000 0.839 146 D CB -0.119 40.644 40.800 -0.062 0.000 0.948 146 D HN 0.491 nan 8.370 nan 0.000 0.460 147 Q N -0.400 119.369 119.800 -0.051 0.000 2.123 147 Q HA -0.091 4.291 4.340 0.070 0.000 0.199 147 Q C 2.394 178.389 176.000 -0.008 0.000 0.966 147 Q CA 0.810 56.599 55.803 -0.023 0.000 0.845 147 Q CB -0.144 28.599 28.738 0.008 0.000 0.907 147 Q HN 0.343 nan 8.270 nan 0.000 0.439 148 c N 0.377 118.979 118.600 0.003 0.000 2.446 148 c HA -0.078 4.534 4.570 0.070 0.000 0.277 148 c C 2.511 176.579 174.090 -0.036 0.000 1.275 148 c CA 0.414 56.769 56.329 0.043 0.000 1.727 148 c CB -0.577 41.951 42.510 0.030 0.000 2.010 148 c HN 0.454 nan 8.230 nan 0.000 0.486 149 M N 0.715 120.225 119.600 -0.150 0.000 2.159 149 M HA -0.085 4.436 4.480 0.070 0.000 0.263 149 M C 1.961 178.124 176.300 -0.229 0.000 1.063 149 M CA 1.758 56.907 55.300 -0.251 0.000 1.110 149 M CB -1.628 30.686 32.600 -0.476 0.000 1.374 149 M HN 0.574 nan 8.290 nan 0.000 0.411 150 E N 0.987 121.088 120.200 -0.166 0.000 2.085 150 E HA -0.163 4.229 4.350 0.070 0.000 0.194 150 E C 1.986 178.532 176.600 -0.090 0.000 0.994 150 E CA 2.256 58.586 56.400 -0.117 0.000 0.801 150 E CB -0.044 29.617 29.700 -0.066 0.000 0.743 150 E HN 0.518 nan 8.360 nan 0.000 0.453 151 S N -0.341 115.344 115.700 -0.026 0.000 2.423 151 S HA -0.131 4.381 4.470 0.070 0.000 0.231 151 S C 2.045 176.662 174.600 0.027 0.000 1.014 151 S CA 1.121 59.348 58.200 0.045 0.000 0.965 151 S CB -0.514 62.777 63.200 0.152 0.000 0.785 151 S HN 0.355 nan 8.310 nan 0.000 0.495 152 I N 1.587 122.104 120.570 -0.088 0.000 2.233 152 I HA -0.099 4.113 4.170 0.070 0.000 0.243 152 I C 3.058 178.975 176.117 -0.334 0.000 1.093 152 I CA 1.118 62.279 61.300 -0.233 0.000 1.380 152 I CB -0.289 37.475 38.000 -0.393 0.000 1.067 152 I HN 0.221 nan 8.210 nan 0.000 0.413 153 R N 0.481 120.690 120.500 -0.484 0.000 2.075 153 R HA -0.150 4.231 4.340 0.070 0.000 0.232 153 R C 1.951 178.127 176.300 -0.208 0.000 1.126 153 R CA 1.500 57.223 56.100 -0.628 0.000 0.963 153 R CB -0.577 29.376 30.300 -0.578 0.000 0.858 153 R HN 0.280 nan 8.270 nan 0.000 0.435 154 N N 0.838 119.467 118.700 -0.117 0.000 2.512 154 N HA -0.143 4.639 4.740 0.070 0.000 0.183 154 N C -0.035 175.475 175.510 -0.001 0.000 1.073 154 N CA 0.384 53.416 53.050 -0.031 0.000 0.911 154 N CB -0.097 38.378 38.487 -0.020 0.000 0.964 154 N HN 0.086 nan 8.380 nan 0.000 0.447 155 N N -0.875 117.821 118.700 -0.007 0.000 2.780 155 N HA -0.152 4.630 4.740 0.070 0.000 0.248 155 N C -0.622 174.919 175.510 0.052 0.000 1.102 155 N CA 1.231 54.299 53.050 0.030 0.000 0.697 155 N CB -1.691 36.819 38.487 0.038 0.000 1.028 155 N HN 0.464 nan 8.380 nan 0.000 0.554 156 T N -3.739 110.854 114.554 0.065 0.000 3.200 156 T HA 0.153 4.545 4.350 0.070 0.000 0.284 156 T C 0.193 174.958 174.700 0.107 0.000 1.009 156 T CA -0.448 61.691 62.100 0.065 0.000 0.907 156 T CB -0.291 68.598 68.868 0.035 0.000 1.120 156 T HN 0.293 nan 8.240 nan 0.000 0.534 157 Y N 2.855 123.166 120.300 0.019 0.000 2.496 157 Y HA 0.414 5.006 4.550 0.070 0.000 0.334 157 Y C -0.258 175.696 175.900 0.090 0.000 1.080 157 Y CA -0.997 57.140 58.100 0.062 0.000 1.355 157 Y CB 0.505 38.989 38.460 0.040 0.000 1.193 157 Y HN 0.129 nan 8.280 nan 0.000 0.523 158 D N 4.448 124.614 120.400 -0.390 0.000 2.412 158 D HA 0.089 4.771 4.640 0.070 0.000 0.224 158 D C 0.706 176.641 176.300 -0.608 0.000 1.093 158 D CA -0.344 53.434 54.000 -0.369 0.000 0.850 158 D CB 0.282 40.913 40.800 -0.282 0.000 1.046 158 D HN 0.790 nan 8.370 nan 0.000 0.507 159 H N 0.767 119.588 119.070 -0.415 0.000 2.491 159 H HA -0.048 4.553 4.556 0.076 0.000 0.290 159 H C 1.151 176.394 175.328 -0.143 0.000 1.050 159 H CA 1.465 57.385 56.048 -0.212 0.000 1.309 159 H CB -0.076 29.728 29.762 0.070 0.000 1.392 159 H HN 0.250 nan 8.280 nan 0.000 0.554 160 T N 0.176 114.269 114.554 -0.769 0.000 2.833 160 T HA -0.228 4.164 4.350 0.070 0.000 0.269 160 T C 1.868 176.335 174.700 -0.388 0.000 1.054 160 T CA 1.415 63.184 62.100 -0.551 0.000 1.135 160 T CB -0.209 68.369 68.868 -0.484 0.000 0.869 160 T HN 0.518 nan 8.240 nan 0.000 0.466 161 Q N -0.190 119.309 119.800 -0.501 0.000 2.170 161 Q HA -0.117 4.265 4.340 0.070 0.000 0.203 161 Q C 0.906 176.467 176.000 -0.733 0.000 0.976 161 Q CA 1.421 56.816 55.803 -0.680 0.000 0.858 161 Q CB -0.023 28.120 28.738 -0.992 0.000 0.907 161 Q HN 0.705 nan 8.270 nan 0.000 0.433 162 Y N -1.828 118.291 120.300 -0.301 0.000 2.500 162 Y HA 0.264 4.856 4.550 0.069 0.000 0.246 162 Y C 1.721 177.531 175.900 -0.149 0.000 1.146 162 Y CA -0.392 57.504 58.100 -0.340 0.000 1.230 162 Y CB 0.240 38.183 38.460 -0.862 0.000 1.214 162 Y HN -0.017 nan 8.280 nan 0.000 0.526 163 R N 0.368 120.877 120.500 0.014 0.000 2.073 163 R HA -0.140 4.242 4.340 0.070 0.000 0.234 163 R C 1.576 177.914 176.300 0.065 0.000 1.134 163 R CA 2.241 58.388 56.100 0.078 0.000 0.952 163 R CB -0.250 30.081 30.300 0.051 0.000 0.850 163 R HN 0.214 nan 8.270 nan 0.000 0.433 164 T N 0.542 115.107 114.554 0.019 0.000 2.708 164 T HA -0.183 4.209 4.350 0.070 0.000 0.266 164 T C 1.591 176.323 174.700 0.054 0.000 1.037 164 T CA 1.542 63.655 62.100 0.022 0.000 1.146 164 T CB -0.255 68.610 68.868 -0.006 0.000 0.865 164 T HN 0.422 nan 8.240 nan 0.000 0.435 165 E N 1.027 121.271 120.200 0.073 0.000 2.085 165 E HA -0.172 4.220 4.350 0.070 0.000 0.194 165 E C 2.371 179.073 176.600 0.171 0.000 0.994 165 E CA 1.619 58.091 56.400 0.120 0.000 0.801 165 E CB -0.050 29.740 29.700 0.150 0.000 0.743 165 E HN 0.625 nan 8.360 nan 0.000 0.453 166 S N 0.391 116.218 115.700 0.213 0.000 2.387 166 S HA -0.068 4.444 4.470 0.070 0.000 0.226 166 S C 2.135 176.808 174.600 0.122 0.000 1.026 166 S CA 0.506 58.866 58.200 0.268 0.000 0.972 166 S CB -0.425 63.009 63.200 0.390 0.000 0.814 166 S HN 0.243 nan 8.310 nan 0.000 0.477 167 L N 1.103 122.371 121.223 0.076 0.000 2.141 167 L HA -0.093 4.289 4.340 0.070 0.000 0.209 167 L C 3.032 179.904 176.870 0.003 0.000 1.094 167 L CA 1.241 56.088 54.840 0.012 0.000 0.763 167 L CB -0.564 41.508 42.059 0.021 0.000 0.908 167 L HN 0.389 nan 8.230 nan 0.000 0.437 168 Q N -0.320 119.503 119.800 0.038 0.000 2.084 168 Q HA -0.167 4.215 4.340 0.070 0.000 0.202 168 Q C 1.914 177.943 176.000 0.048 0.000 0.978 168 Q CA 1.297 57.124 55.803 0.040 0.000 0.844 168 Q CB -0.054 28.716 28.738 0.054 0.000 0.898 168 Q HN 0.512 nan 8.270 nan 0.000 0.426 169 N N 0.298 119.051 118.700 0.088 0.000 2.270 169 N HA -0.061 4.721 4.740 0.070 0.000 0.181 169 N C 1.504 177.050 175.510 0.061 0.000 1.016 169 N CA 0.803 53.944 53.050 0.151 0.000 0.870 169 N CB -0.036 38.638 38.487 0.311 0.000 0.979 169 N HN 0.195 nan 8.380 nan 0.000 0.431 170 R N 0.059 120.450 120.500 -0.183 0.000 2.148 170 R HA 0.054 4.436 4.340 0.070 0.000 0.223 170 R C 1.534 177.717 176.300 -0.196 0.000 1.088 170 R CA 0.592 56.410 56.100 -0.471 0.000 0.985 170 R CB -0.069 29.866 30.300 -0.609 0.000 0.880 170 R HN 0.155 nan 8.270 nan 0.000 0.451 171 I N 0.526 121.041 120.570 -0.092 0.000 2.339 171 I HA -0.101 4.111 4.170 0.070 0.000 0.245 171 I C 1.635 177.746 176.117 -0.010 0.000 1.096 171 I CA 0.972 62.245 61.300 -0.045 0.000 1.408 171 I CB -0.082 37.901 38.000 -0.028 0.000 1.092 171 I HN 0.088 nan 8.210 nan 0.000 0.423 172 Q N 0.000 119.807 119.800 0.012 0.000 2.315 172 Q HA 0.000 4.382 4.340 0.070 0.000 0.214 172 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 172 Q CB 0.000 28.759 28.738 0.036 0.000 1.108 172 Q HN 0.000 nan 8.270 nan 0.000 0.481