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 2bdc_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.118 176.094 0.040 0.000 1.182 16 V CA 0.000 62.321 62.300 0.035 0.000 1.235 16 V CB 0.000 31.829 31.823 0.011 0.000 1.184 17 V N 3.189 123.131 119.914 0.046 0.000 2.509 17 V HA 0.704 4.823 4.120 -0.001 0.000 0.284 17 V C 1.323 177.447 176.094 0.050 0.000 1.047 17 V CA 0.888 63.215 62.300 0.045 0.000 0.952 17 V CB 1.189 33.038 31.823 0.044 0.000 0.988 17 V HN 1.655 nan 8.190 nan 0.000 0.469 18 G N 3.391 112.220 108.800 0.048 0.000 2.198 18 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.260 18 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.260 18 G C 0.448 175.390 174.900 0.070 0.000 1.025 18 G CA 0.106 45.239 45.100 0.056 0.000 0.769 18 G HN 1.330 nan 8.290 nan 0.000 0.507 19 G N -1.131 107.707 108.800 0.064 0.000 2.535 19 G HA2 0.884 4.843 3.960 -0.001 0.000 0.303 19 G HA3 0.884 4.843 3.960 -0.001 0.000 0.303 19 G C 0.217 175.162 174.900 0.075 0.000 1.237 19 G CA 0.514 45.660 45.100 0.077 0.000 0.986 19 G HN 1.324 nan 8.290 nan 0.000 0.494 20 T N -2.545 112.061 114.554 0.087 0.000 2.916 20 T HA 0.534 4.883 4.350 -0.001 0.000 0.292 20 T C -0.388 174.349 174.700 0.060 0.000 1.055 20 T CA -0.751 61.394 62.100 0.074 0.000 1.009 20 T CB 2.234 71.156 68.868 0.090 0.000 1.118 20 T HN 0.547 nan 8.240 nan 0.000 0.497 21 E N 0.811 121.046 120.200 0.058 0.000 2.366 21 E HA 0.416 4.766 4.350 -0.001 0.000 0.266 21 E C 0.239 176.898 176.600 0.099 0.000 1.015 21 E CA -0.634 55.807 56.400 0.068 0.000 0.906 21 E CB 0.438 30.192 29.700 0.091 0.000 0.979 21 E HN 0.848 nan 8.360 nan 0.000 0.443 22 A N 3.758 126.654 122.820 0.128 0.000 2.462 22 A HA 0.024 4.343 4.320 -0.001 0.000 0.243 22 A C 0.157 177.832 177.584 0.151 0.000 1.076 22 A CA -0.227 51.913 52.037 0.171 0.000 0.773 22 A CB 0.966 20.136 19.000 0.282 0.000 1.010 22 A HN 0.658 nan 8.150 nan 0.000 0.493 23 Q N 1.529 121.324 119.800 -0.008 0.000 2.361 23 Q HA 0.066 4.405 4.340 -0.001 0.000 0.276 23 Q C 1.451 177.383 176.000 -0.113 0.000 1.022 23 Q CA 0.724 56.472 55.803 -0.092 0.000 0.898 23 Q CB 0.482 29.125 28.738 -0.158 0.000 1.246 23 Q HN 0.840 nan 8.270 nan 0.000 0.410 24 R N 1.636 122.005 120.500 -0.219 0.000 2.133 24 R HA -0.217 4.122 4.340 -0.001 0.000 0.247 24 R C 0.921 177.248 176.300 0.045 0.000 1.151 24 R CA 2.314 58.310 56.100 -0.173 0.000 0.971 24 R CB -0.029 30.194 30.300 -0.129 0.000 0.866 24 R HN 0.880 nan 8.270 nan 0.000 0.447 25 N N -1.656 116.998 118.700 -0.077 0.000 2.234 25 N HA 0.069 4.808 4.740 -0.001 0.000 0.227 25 N C 0.453 175.783 175.510 -0.301 0.000 1.151 25 N CA -0.109 52.843 53.050 -0.162 0.000 0.865 25 N CB 0.695 39.018 38.487 -0.274 0.000 1.066 25 N HN -0.115 nan 8.380 nan 0.000 0.515 26 S N -0.367 115.068 115.700 -0.442 0.000 2.371 26 S HA 0.021 4.491 4.470 -0.001 0.000 0.224 26 S C -0.306 173.654 174.600 -1.067 0.000 1.029 26 S CA 0.775 58.402 58.200 -0.955 0.000 0.978 26 S CB -0.183 62.180 63.200 -1.395 0.000 0.833 26 S HN 0.645 nan 8.310 nan 0.000 0.466 27 W N 1.534 122.717 121.300 -0.196 0.000 1.890 27 W HA 0.384 5.043 4.660 -0.001 0.000 0.293 27 W C -2.326 174.172 176.519 -0.036 0.000 0.895 27 W CA -1.540 55.680 57.345 -0.208 0.000 1.968 27 W CB 0.417 29.703 29.460 -0.289 0.000 2.198 27 W HN 0.071 nan 8.180 nan 0.000 0.401 28 P HA -0.145 nan 4.420 nan 0.000 0.234 28 P C 1.465 178.861 177.300 0.160 0.000 1.167 28 P CA 1.419 64.593 63.100 0.123 0.000 0.763 28 P CB 0.239 31.958 31.700 0.031 0.000 0.835 29 S N -1.848 113.971 115.700 0.198 0.000 2.528 29 S HA -0.014 4.456 4.470 -0.001 0.000 0.219 29 S C 1.116 175.844 174.600 0.215 0.000 0.985 29 S CA -0.262 58.054 58.200 0.195 0.000 0.914 29 S CB -0.749 62.572 63.200 0.201 0.000 0.776 29 S HN 0.054 nan 8.310 nan 0.000 0.526 30 Q N 1.923 121.879 119.800 0.259 0.000 2.289 30 Q HA 0.456 4.796 4.340 -0.001 0.000 0.273 30 Q C -0.386 175.790 176.000 0.292 0.000 1.029 30 Q CA -0.195 55.758 55.803 0.249 0.000 0.896 30 Q CB 0.296 29.155 28.738 0.201 0.000 1.182 30 Q HN 0.626 nan 8.270 nan 0.000 0.385 31 I N -0.060 120.684 120.570 0.290 0.000 2.957 31 I HA 0.673 4.842 4.170 -0.001 0.000 0.310 31 I C -0.696 175.642 176.117 0.369 0.000 1.063 31 I CA -0.796 60.666 61.300 0.271 0.000 1.033 31 I CB 2.370 40.451 38.000 0.136 0.000 1.230 31 I HN 0.449 nan 8.210 nan 0.000 0.447 32 S N 3.616 119.423 115.700 0.177 0.000 2.433 32 S HA 0.661 5.131 4.470 -0.001 0.000 0.310 32 S C -0.835 173.757 174.600 -0.014 0.000 1.097 32 S CA -0.570 57.677 58.200 0.078 0.000 1.103 32 S CB 0.499 63.525 63.200 -0.291 0.000 0.992 32 S HN 0.727 nan 8.310 nan 0.000 0.469 33 L N 5.837 127.025 121.223 -0.057 0.000 2.264 33 L HA 0.547 4.886 4.340 -0.001 0.000 0.289 33 L C -0.453 176.358 176.870 -0.098 0.000 1.044 33 L CA 0.473 55.274 54.840 -0.065 0.000 0.807 33 L CB 1.011 43.045 42.059 -0.042 0.000 1.192 33 L HN 0.748 nan 8.230 nan 0.000 0.425 34 Q N 4.110 123.916 119.800 0.009 0.000 2.413 34 Q HA 0.429 4.769 4.340 -0.001 0.000 0.276 34 Q C -1.381 174.811 176.000 0.320 0.000 1.099 34 Q CA -0.693 55.164 55.803 0.090 0.000 0.814 34 Q CB 2.472 31.249 28.738 0.065 0.000 1.379 34 Q HN 0.712 nan 8.270 nan 0.000 0.436 35 Y N -1.625 118.836 120.300 0.269 0.000 3.310 35 Y HA 0.361 4.911 4.550 -0.002 0.000 0.309 35 Y C 1.533 177.499 175.900 0.110 0.000 1.629 35 Y CA -0.233 58.014 58.100 0.245 0.000 0.862 35 Y CB -0.549 37.964 38.460 0.088 0.000 1.296 35 Y HN 0.618 nan 8.280 nan 0.000 0.737 36 S N -0.097 115.520 115.700 -0.139 0.000 2.510 36 S HA -0.163 4.307 4.470 -0.001 0.000 0.269 36 S C 0.606 175.105 174.600 -0.169 0.000 0.979 36 S CA 0.914 59.033 58.200 -0.135 0.000 0.963 36 S CB -1.690 61.465 63.200 -0.076 0.000 0.733 36 S HN 0.917 nan 8.310 nan 0.000 0.525 37 S N -1.175 114.392 115.700 -0.223 0.000 2.900 37 S HA 0.808 5.277 4.470 -0.001 0.000 0.320 37 S C -1.459 172.901 174.600 -0.399 0.000 1.130 37 S CA -1.260 56.827 58.200 -0.188 0.000 0.863 37 S CB 0.292 63.458 63.200 -0.056 0.000 1.295 37 S HN 0.456 nan 8.310 nan 0.000 0.596 38 W N -0.193 121.021 121.300 -0.144 0.000 2.915 38 W HA 0.772 5.433 4.660 0.001 0.000 0.337 38 W C -0.449 175.907 176.519 -0.270 0.000 1.102 38 W CA -0.559 56.666 57.345 -0.201 0.000 1.224 38 W CB 2.234 31.612 29.460 -0.137 0.000 1.416 38 W HN 0.953 nan 8.180 nan 0.000 0.503 39 A N 1.615 124.275 122.820 -0.265 0.000 2.343 39 A HA 0.482 4.802 4.320 -0.001 0.000 0.316 39 A C -1.298 176.157 177.584 -0.216 0.000 1.104 39 A CA -0.828 51.015 52.037 -0.323 0.000 0.768 39 A CB 0.462 19.114 19.000 -0.580 0.000 1.213 39 A HN 0.781 nan 8.150 nan 0.000 0.456 40 H N 1.271 120.268 119.070 -0.122 0.000 2.964 40 H HA 0.286 4.841 4.556 -0.001 0.000 0.328 40 H C 0.952 176.326 175.328 0.077 0.000 1.030 40 H CA 1.798 57.816 56.048 -0.049 0.000 1.445 40 H CB 0.999 30.700 29.762 -0.102 0.000 1.449 40 H HN 0.584 nan 8.280 nan 0.000 0.581 41 T N 3.023 117.389 114.554 -0.313 0.000 2.964 41 T HA 0.240 4.590 4.350 -0.001 0.000 0.250 41 T C -0.465 174.129 174.700 -0.178 0.000 0.982 41 T CA 0.472 62.554 62.100 -0.029 0.000 0.959 41 T CB 0.197 69.213 68.868 0.246 0.000 1.141 41 T HN 0.617 nan 8.240 nan 0.000 0.494 42 c N 0.090 118.408 118.600 -0.470 0.000 3.311 42 c HA 0.770 5.339 4.570 -0.001 0.000 0.325 42 c C 0.709 174.754 174.090 -0.075 0.000 1.352 42 c CA -1.031 55.203 56.329 -0.158 0.000 1.308 42 c CB 1.231 43.680 42.510 -0.101 0.000 1.619 42 c HN 0.556 nan 8.230 nan 0.000 0.469 43 G N -0.061 108.820 108.800 0.134 0.000 2.535 43 G HA2 0.781 4.741 3.960 -0.001 0.000 0.303 43 G HA3 0.781 4.741 3.960 -0.001 0.000 0.303 43 G C -0.235 174.733 174.900 0.113 0.000 1.237 43 G CA 0.247 45.483 45.100 0.227 0.000 0.986 43 G HN 1.402 nan 8.290 nan 0.000 0.494 44 G N -2.221 106.660 108.800 0.136 0.000 2.559 44 G HA2 0.540 4.500 3.960 -0.001 0.000 0.291 44 G HA3 0.540 4.500 3.960 -0.001 0.000 0.291 44 G C -1.399 173.565 174.900 0.106 0.000 1.424 44 G CA -0.384 44.770 45.100 0.090 0.000 0.786 44 G HN 0.672 nan 8.290 nan 0.000 0.485 45 T N 0.739 115.348 114.554 0.090 0.000 2.841 45 T HA 0.438 4.788 4.350 -0.001 0.000 0.285 45 T C -0.585 174.182 174.700 0.111 0.000 0.991 45 T CA -0.343 61.817 62.100 0.101 0.000 0.966 45 T CB 1.589 70.499 68.868 0.070 0.000 0.962 45 T HN 0.535 nan 8.240 nan 0.000 0.438 46 L N 5.713 127.009 121.223 0.121 0.000 2.433 46 L HA 0.402 4.741 4.340 -0.001 0.000 0.275 46 L C 0.855 177.794 176.870 0.115 0.000 1.128 46 L CA 0.322 55.232 54.840 0.116 0.000 0.875 46 L CB -0.107 42.015 42.059 0.106 0.000 1.171 46 L HN 0.784 nan 8.230 nan 0.000 0.463 47 I N 0.789 121.435 120.570 0.127 0.000 4.312 47 I HA 0.397 4.566 4.170 -0.001 0.000 0.324 47 I C 0.484 176.665 176.117 0.107 0.000 1.298 47 I CA -0.220 61.141 61.300 0.103 0.000 1.231 47 I CB 0.044 38.089 38.000 0.074 0.000 1.152 47 I HN 0.384 nan 8.210 nan 0.000 0.421 48 R N 1.136 121.736 120.500 0.168 0.000 2.888 48 R HA 0.407 4.747 4.340 -0.001 0.000 0.264 48 R C 0.222 176.610 176.300 0.145 0.000 1.045 48 R CA -0.642 55.562 56.100 0.174 0.000 0.962 48 R CB 0.949 31.424 30.300 0.293 0.000 1.210 48 R HN 0.076 nan 8.270 nan 0.000 0.479 49 Q N 0.851 120.715 119.800 0.106 0.000 2.234 49 Q HA -0.150 4.190 4.340 -0.001 0.000 0.206 49 Q C 0.632 176.651 176.000 0.033 0.000 0.980 49 Q CA 1.694 57.534 55.803 0.061 0.000 0.869 49 Q CB 0.114 28.877 28.738 0.042 0.000 0.912 49 Q HN 0.439 nan 8.270 nan 0.000 0.436 50 N N -1.870 116.850 118.700 0.034 0.000 2.291 50 N HA 0.033 4.772 4.740 -0.001 0.000 0.244 50 N C -1.370 173.986 175.510 -0.256 0.000 1.216 50 N CA -0.136 52.843 53.050 -0.119 0.000 0.879 50 N CB 0.034 38.406 38.487 -0.191 0.000 1.167 50 N HN 0.056 nan 8.380 nan 0.000 0.515 51 W N 0.188 121.486 121.300 -0.004 0.000 2.957 51 W HA 0.602 5.262 4.660 -0.001 0.000 0.336 51 W C -0.968 175.555 176.519 0.005 0.000 1.087 51 W CA -0.763 56.578 57.345 -0.007 0.000 1.235 51 W CB 2.009 31.457 29.460 -0.020 0.000 1.399 51 W HN -0.320 nan 8.180 nan 0.000 0.480 52 V N 4.589 124.668 119.914 0.276 0.000 2.604 52 V HA 0.440 4.559 4.120 -0.001 0.000 0.305 52 V C -0.180 176.026 176.094 0.187 0.000 1.043 52 V CA -1.126 61.282 62.300 0.180 0.000 0.888 52 V CB 1.816 33.703 31.823 0.106 0.000 0.995 52 V HN 0.604 nan 8.190 nan 0.000 0.429 53 M N 4.269 123.950 119.600 0.135 0.000 2.157 53 M HA 0.583 5.062 4.480 -0.001 0.000 0.354 53 M C -0.309 176.030 176.300 0.065 0.000 1.170 53 M CA 0.461 55.826 55.300 0.108 0.000 1.060 53 M CB 1.312 33.965 32.600 0.087 0.000 1.615 53 M HN 0.834 nan 8.290 nan 0.000 0.460 54 T N 2.765 117.340 114.554 0.035 0.000 2.654 54 T HA 0.817 5.167 4.350 -0.001 0.000 0.289 54 T C -1.445 173.190 174.700 -0.108 0.000 1.062 54 T CA -0.484 61.599 62.100 -0.028 0.000 1.041 54 T CB 1.442 70.293 68.868 -0.029 0.000 1.417 54 T HN 0.798 nan 8.240 nan 0.000 0.510 55 A N 0.528 123.224 122.820 -0.206 0.000 2.310 55 A HA 0.713 5.033 4.320 -0.001 0.000 0.299 55 A C 1.510 178.825 177.584 -0.450 0.000 1.147 55 A CA 0.233 52.064 52.037 -0.344 0.000 0.818 55 A CB 0.264 18.997 19.000 -0.445 0.000 1.096 55 A HN 1.164 nan 8.150 nan 0.000 0.495 56 A N 1.323 123.774 122.820 -0.615 0.000 1.917 56 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 56 A C 1.850 179.027 177.584 -0.678 0.000 1.182 56 A CA 2.025 53.587 52.037 -0.791 0.000 0.633 56 A CB -1.131 16.971 19.000 -1.498 0.000 0.819 56 A HN 1.122 nan 8.150 nan 0.000 0.448 57 H N -1.780 116.896 119.070 -0.657 0.000 2.491 57 H HA -0.090 4.465 4.556 -0.001 0.000 0.290 57 H C 1.895 177.193 175.328 -0.050 0.000 1.050 57 H CA 1.425 57.383 56.048 -0.150 0.000 1.309 57 H CB -0.796 29.007 29.762 0.068 0.000 1.392 57 H HN 0.427 nan 8.280 nan 0.000 0.554 58 c N 1.555 119.865 118.600 -0.484 0.000 2.432 58 c HA -0.016 4.553 4.570 -0.001 0.000 0.282 58 c C 2.334 176.363 174.090 -0.102 0.000 1.388 58 c CA 0.892 57.055 56.329 -0.276 0.000 1.777 58 c CB -0.664 41.666 42.510 -0.301 0.000 1.882 58 c HN 0.683 nan 8.230 nan 0.000 0.520 59 V N -3.236 116.625 119.914 -0.088 0.000 3.006 59 V HA 0.286 4.405 4.120 -0.001 0.000 0.357 59 V C 0.794 176.911 176.094 0.038 0.000 1.377 59 V CA 0.295 62.586 62.300 -0.016 0.000 1.198 59 V CB -0.525 31.292 31.823 -0.010 0.000 1.216 59 V HN 0.174 nan 8.190 nan 0.000 0.520 60 D N 2.297 122.747 120.400 0.083 0.000 2.117 60 D HA 0.007 4.647 4.640 -0.001 0.000 0.197 60 D C 1.596 177.944 176.300 0.081 0.000 0.987 60 D CA 1.810 55.898 54.000 0.147 0.000 0.829 60 D CB 0.055 40.990 40.800 0.227 0.000 0.961 60 D HN 0.720 nan 8.370 nan 0.000 0.460 61 R N 1.322 121.844 120.500 0.036 0.000 2.594 61 R HA 0.146 4.486 4.340 -0.001 0.000 0.272 61 R C 0.388 176.685 176.300 -0.005 0.000 1.074 61 R CA -0.175 55.921 56.100 -0.006 0.000 1.105 61 R CB -0.499 29.759 30.300 -0.070 0.000 1.008 61 R HN -0.056 nan 8.270 nan 0.000 0.472 62 E N 1.690 121.887 120.200 -0.005 0.000 2.515 62 E HA 0.209 4.558 4.350 -0.001 0.000 0.315 62 E C -0.667 175.931 176.600 -0.003 0.000 1.523 62 E CA 0.155 56.559 56.400 0.006 0.000 1.704 62 E CB -0.725 28.980 29.700 0.008 0.000 1.395 62 E HN 0.540 nan 8.360 nan 0.000 0.490 63 L N -0.227 120.993 121.223 -0.004 0.000 2.365 63 L HA 0.492 4.831 4.340 -0.001 0.000 0.267 63 L C 0.774 177.683 176.870 0.065 0.000 1.033 63 L CA -1.003 53.841 54.840 0.008 0.000 0.802 63 L CB 1.619 43.653 42.059 -0.042 0.000 1.267 63 L HN 0.036 nan 8.230 nan 0.000 0.457 64 T N 0.560 115.169 114.554 0.092 0.000 2.847 64 T HA 0.643 4.992 4.350 -0.001 0.000 0.279 64 T C -0.366 174.502 174.700 0.280 0.000 0.984 64 T CA -0.506 61.678 62.100 0.139 0.000 0.988 64 T CB 1.147 70.063 68.868 0.080 0.000 1.040 64 T HN 0.727 nan 8.240 nan 0.000 0.528 65 R N -1.496 119.080 120.500 0.126 0.000 2.753 65 R HA 0.597 4.936 4.340 -0.001 0.000 0.272 65 R C -2.451 173.780 176.300 -0.114 0.000 1.034 65 R CA -0.916 55.102 56.100 -0.136 0.000 0.869 65 R CB 0.510 30.440 30.300 -0.616 0.000 1.264 65 R HN 0.380 nan 8.270 nan 0.000 0.481 66 V N 1.823 121.666 119.914 -0.118 0.000 2.513 66 V HA 0.521 4.641 4.120 -0.001 0.000 0.299 66 V C -0.532 175.481 176.094 -0.136 0.000 1.035 66 V CA -0.716 61.531 62.300 -0.089 0.000 0.889 66 V CB 1.925 33.718 31.823 -0.049 0.000 0.988 66 V HN 0.541 nan 8.190 nan 0.000 0.440 67 V N 5.655 125.480 119.914 -0.147 0.000 2.384 67 V HA 0.556 4.675 4.120 -0.001 0.000 0.287 67 V C -0.033 175.969 176.094 -0.153 0.000 1.020 67 V CA -0.607 61.541 62.300 -0.253 0.000 0.850 67 V CB 1.583 33.212 31.823 -0.324 0.000 0.987 67 V HN 0.729 nan 8.190 nan 0.000 0.436 68 V N 1.558 121.374 119.914 -0.163 0.000 2.975 68 V HA 0.991 5.110 4.120 -0.001 0.000 0.318 68 V C 0.997 177.058 176.094 -0.055 0.000 1.077 68 V CA 0.039 62.314 62.300 -0.042 0.000 1.000 68 V CB 1.131 32.947 31.823 -0.012 0.000 1.066 68 V HN 1.555 nan 8.190 nan 0.000 0.452 69 G N 1.080 109.916 108.800 0.060 0.000 2.225 69 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.267 69 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.267 69 G C -0.055 174.865 174.900 0.033 0.000 1.024 69 G CA 0.727 45.871 45.100 0.073 0.000 0.784 69 G HN 1.419 nan 8.290 nan 0.000 0.507 70 E N -1.022 119.243 120.200 0.109 0.000 2.216 70 E HA 0.665 5.014 4.350 -0.001 0.000 0.279 70 E C 0.721 177.578 176.600 0.428 0.000 0.997 70 E CA -0.736 55.737 56.400 0.121 0.000 0.817 70 E CB 0.923 30.577 29.700 -0.077 0.000 1.096 70 E HN 0.413 nan 8.360 nan 0.000 0.393 71 H N 2.733 121.963 119.070 0.265 0.000 2.176 71 H HA 0.343 4.899 4.556 -0.001 0.000 0.228 71 H C -0.507 175.079 175.328 0.430 0.000 0.879 71 H CA 0.024 56.288 56.048 0.359 0.000 1.027 71 H CB 0.508 30.368 29.762 0.165 0.000 1.356 71 H HN 0.389 nan 8.280 nan 0.000 0.425 72 N N 1.197 120.001 118.700 0.174 0.000 2.446 72 N HA 0.112 4.852 4.740 -0.001 0.000 0.265 72 N C 0.458 175.963 175.510 -0.009 0.000 0.975 72 N CA -0.124 52.975 53.050 0.082 0.000 0.928 72 N CB 1.287 39.836 38.487 0.102 0.000 1.160 72 N HN 0.399 nan 8.380 nan 0.000 0.495 73 L N 2.402 123.553 121.223 -0.121 0.000 2.275 73 L HA 0.018 4.358 4.340 -0.001 0.000 0.215 73 L C 1.156 177.970 176.870 -0.093 0.000 1.119 73 L CA 0.749 55.449 54.840 -0.233 0.000 0.790 73 L CB -0.055 41.782 42.059 -0.370 0.000 0.919 73 L HN 0.523 nan 8.230 nan 0.000 0.443 74 N N -0.073 118.605 118.700 -0.038 0.000 2.214 74 N HA 0.060 4.799 4.740 -0.001 0.000 0.214 74 N C -0.134 175.381 175.510 0.007 0.000 1.132 74 N CA 0.034 53.077 53.050 -0.011 0.000 0.856 74 N CB 0.811 39.298 38.487 -0.001 0.000 1.020 74 N HN 0.503 nan 8.380 nan 0.000 0.509 75 Q N -0.415 119.394 119.800 0.015 0.000 2.522 75 Q HA 0.243 4.582 4.340 -0.001 0.000 0.285 75 Q C -1.681 174.338 176.000 0.032 0.000 0.982 75 Q CA -0.911 54.907 55.803 0.025 0.000 0.805 75 Q CB 0.891 29.648 28.738 0.032 0.000 1.457 75 Q HN -0.207 nan 8.270 nan 0.000 0.394 76 N N 1.242 119.959 118.700 0.028 0.000 2.452 76 N HA 0.089 4.829 4.740 -0.001 0.000 0.266 76 N C -0.268 175.251 175.510 0.015 0.000 1.175 76 N CA 0.241 53.308 53.050 0.028 0.000 0.945 76 N CB 0.538 39.038 38.487 0.022 0.000 1.063 76 N HN 0.613 nan 8.380 nan 0.000 0.472 77 N N 2.721 121.422 118.700 0.003 0.000 2.392 77 N HA 0.069 4.809 4.740 -0.001 0.000 0.177 77 N C 0.700 176.154 175.510 -0.093 0.000 1.066 77 N CA 0.791 53.821 53.050 -0.033 0.000 0.895 77 N CB 0.166 38.637 38.487 -0.025 0.000 0.988 77 N HN 0.777 nan 8.380 nan 0.000 0.457 78 G N 0.837 109.596 108.800 -0.069 0.000 2.148 78 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.254 78 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.254 78 G C 0.786 175.606 174.900 -0.134 0.000 0.981 78 G CA 1.280 46.333 45.100 -0.078 0.000 0.670 78 G HN 0.489 nan 8.290 nan 0.000 0.528 79 T N -2.945 111.499 114.554 -0.184 0.000 3.041 79 T HA 0.437 4.787 4.350 -0.001 0.000 0.276 79 T C 0.397 174.999 174.700 -0.163 0.000 0.948 79 T CA 0.564 62.516 62.100 -0.247 0.000 0.885 79 T CB 0.824 69.340 68.868 -0.586 0.000 1.175 79 T HN 0.311 nan 8.240 nan 0.000 0.529 80 E N 2.164 122.261 120.200 -0.172 0.000 2.373 80 E HA 0.466 4.815 4.350 -0.001 0.000 0.267 80 E C -0.337 176.056 176.600 -0.344 0.000 1.032 80 E CA 0.083 56.292 56.400 -0.318 0.000 0.889 80 E CB 0.530 29.934 29.700 -0.493 0.000 0.984 80 E HN 0.494 nan 8.360 nan 0.000 0.425 81 Q N 1.582 121.133 119.800 -0.414 0.000 2.353 81 Q HA 0.438 4.778 4.340 -0.001 0.000 0.268 81 Q C -1.270 174.446 176.000 -0.472 0.000 1.045 81 Q CA -0.730 54.887 55.803 -0.311 0.000 0.811 81 Q CB 1.639 30.300 28.738 -0.128 0.000 1.305 81 Q HN 0.498 nan 8.270 nan 0.000 0.447 82 Y N 0.511 120.741 120.300 -0.116 0.000 2.335 82 Y HA 0.613 5.163 4.550 -0.001 0.000 0.338 82 Y C -0.414 175.388 175.900 -0.164 0.000 0.977 82 Y CA -0.946 57.043 58.100 -0.185 0.000 1.114 82 Y CB 1.830 40.144 38.460 -0.243 0.000 1.182 82 Y HN 0.354 nan 8.280 nan 0.000 0.463 83 V N 2.900 122.780 119.914 -0.055 0.000 2.808 83 V HA 0.797 4.917 4.120 -0.001 0.000 0.308 83 V C -0.052 175.992 176.094 -0.084 0.000 1.099 83 V CA -0.580 61.683 62.300 -0.062 0.000 0.920 83 V CB 1.781 33.567 31.823 -0.061 0.000 1.014 83 V HN 0.900 nan 8.190 nan 0.000 0.425 84 G N 4.325 113.090 108.800 -0.058 0.000 2.527 84 G HA2 0.452 4.411 3.960 -0.001 0.000 0.248 84 G HA3 0.452 4.411 3.960 -0.001 0.000 0.248 84 G C -0.419 174.458 174.900 -0.038 0.000 1.231 84 G CA -0.292 44.790 45.100 -0.031 0.000 0.838 84 G HN 0.906 nan 8.290 nan 0.000 0.570 85 V N 1.747 121.654 119.914 -0.011 0.000 2.432 85 V HA 0.113 4.232 4.120 -0.001 0.000 0.271 85 V C 1.208 177.283 176.094 -0.031 0.000 1.046 85 V CA 0.024 62.307 62.300 -0.028 0.000 0.945 85 V CB 1.161 32.988 31.823 0.006 0.000 0.992 85 V HN 1.008 nan 8.190 nan 0.000 0.471 86 Q N 4.218 123.970 119.800 -0.081 0.000 2.259 86 Q HA 0.161 4.501 4.340 -0.001 0.000 0.201 86 Q C 0.756 176.717 176.000 -0.066 0.000 0.938 86 Q CA 0.810 56.566 55.803 -0.078 0.000 0.872 86 Q CB 0.512 29.177 28.738 -0.123 0.000 0.971 86 Q HN 0.691 nan 8.270 nan 0.000 0.494 87 K N 0.204 120.550 120.400 -0.090 0.000 2.542 87 K HA 0.424 4.744 4.320 -0.001 0.000 0.259 87 K C -1.805 174.799 176.600 0.007 0.000 0.932 87 K CA -0.495 55.770 56.287 -0.038 0.000 0.820 87 K CB 1.566 34.034 32.500 -0.052 0.000 1.345 87 K HN 0.058 nan 8.250 nan 0.000 0.432 88 I N 3.794 124.402 120.570 0.064 0.000 2.389 88 I HA 0.312 4.482 4.170 -0.001 0.000 0.288 88 I C -0.860 175.348 176.117 0.150 0.000 0.999 88 I CA -1.142 60.221 61.300 0.106 0.000 1.129 88 I CB 2.040 40.090 38.000 0.083 0.000 1.288 88 I HN 0.211 nan 8.210 nan 0.000 0.444 89 V N 7.313 127.354 119.914 0.213 0.000 2.304 89 V HA 0.306 4.425 4.120 -0.001 0.000 0.278 89 V C 0.132 176.419 176.094 0.321 0.000 1.018 89 V CA -0.662 61.782 62.300 0.240 0.000 0.814 89 V CB 1.507 33.458 31.823 0.212 0.000 1.021 89 V HN 0.395 nan 8.190 nan 0.000 0.440 90 V N 3.863 123.939 119.914 0.271 0.000 2.686 90 V HA 0.251 4.371 4.120 -0.001 0.000 0.295 90 V C 0.657 176.949 176.094 0.330 0.000 1.057 90 V CA -0.636 61.810 62.300 0.243 0.000 1.012 90 V CB 1.272 33.197 31.823 0.171 0.000 1.006 90 V HN 0.824 nan 8.190 nan 0.000 0.477 91 H N 7.375 126.473 119.070 0.048 0.000 3.034 91 H HA 0.032 4.587 4.556 -0.001 0.000 0.324 91 H C -1.579 173.800 175.328 0.085 0.000 1.015 91 H CA -1.167 54.771 56.048 -0.183 0.000 1.429 91 H CB 1.564 30.961 29.762 -0.608 0.000 1.429 91 H HN 0.382 nan 8.280 nan 0.000 0.585 92 P HA -0.153 nan 4.420 nan 0.000 0.223 92 P C 0.740 178.227 177.300 0.313 0.000 1.144 92 P CA 1.364 64.547 63.100 0.139 0.000 0.783 92 P CB -0.118 31.607 31.700 0.042 0.000 0.771 93 Y N -2.529 117.850 120.300 0.132 0.000 2.457 93 Y HA 0.082 4.632 4.550 -0.001 0.000 0.263 93 Y C 1.370 177.204 175.900 -0.111 0.000 1.164 93 Y CA -1.047 56.908 58.100 -0.242 0.000 1.274 93 Y CB 0.185 38.031 38.460 -1.024 0.000 1.097 93 Y HN -0.018 nan 8.280 nan 0.000 0.523 94 W N 2.959 124.322 121.300 0.105 0.000 2.223 94 W HA 0.006 4.666 4.660 -0.001 0.000 0.334 94 W C -0.883 175.671 176.519 0.058 0.000 1.334 94 W CA 0.295 57.712 57.345 0.120 0.000 1.246 94 W CB 0.605 30.136 29.460 0.118 0.000 1.184 94 W HN 0.064 nan 8.180 nan 0.000 0.563 95 N N 3.719 121.836 118.700 -0.972 0.000 2.504 95 N HA 0.139 4.878 4.740 -0.001 0.000 0.280 95 N C 0.482 175.152 175.510 -1.400 0.000 1.052 95 N CA -0.300 52.190 53.050 -0.933 0.000 0.887 95 N CB 1.496 39.696 38.487 -0.477 0.000 1.323 95 N HN 0.351 nan 8.380 nan 0.000 0.509 96 T N 0.828 114.763 114.554 -1.032 0.000 2.849 96 T HA -0.108 4.241 4.350 -0.001 0.000 0.270 96 T C 0.491 174.984 174.700 -0.345 0.000 1.066 96 T CA 1.172 62.958 62.100 -0.524 0.000 1.130 96 T CB -0.010 68.827 68.868 -0.052 0.000 0.864 96 T HN 0.485 nan 8.240 nan 0.000 0.481 97 D N 0.733 120.939 120.400 -0.324 0.000 2.363 97 D HA 0.133 4.772 4.640 -0.001 0.000 0.226 97 D C 0.620 176.779 176.300 -0.234 0.000 1.020 97 D CA 0.590 54.460 54.000 -0.216 0.000 0.892 97 D CB 0.112 40.809 40.800 -0.172 0.000 0.900 97 D HN 0.390 nan 8.370 nan 0.000 0.531 98 D N -2.418 117.779 120.400 -0.338 0.000 2.921 98 D HA 0.526 5.165 4.640 -0.001 0.000 0.329 98 D C -0.045 176.077 176.300 -0.297 0.000 1.293 98 D CA 0.324 54.156 54.000 -0.279 0.000 0.964 98 D CB 0.848 41.509 40.800 -0.231 0.000 1.435 98 D HN -0.161 nan 8.370 nan 0.000 0.548 99 A N -1.269 121.525 122.820 -0.044 0.000 3.624 99 A HA 0.300 4.619 4.320 -0.001 0.000 0.225 99 A C 1.523 179.103 177.584 -0.005 0.000 0.899 99 A CA 1.382 53.429 52.037 0.017 0.000 1.848 99 A CB -2.269 16.763 19.000 0.052 0.000 0.804 99 A HN 2.042 nan 8.150 nan 0.000 0.720 100 G N -2.438 106.388 108.800 0.043 0.000 2.545 100 G HA2 0.189 4.148 3.960 -0.001 0.000 0.216 100 G HA3 0.189 4.148 3.960 -0.001 0.000 0.216 100 G C 0.437 175.408 174.900 0.119 0.000 1.314 100 G CA 0.649 45.721 45.100 -0.047 0.000 0.906 100 G HN 1.934 nan 8.290 nan 0.000 0.563 101 Y N -1.479 118.893 120.300 0.120 0.000 4.490 101 Y HA -0.184 4.365 4.550 -0.001 0.000 0.233 101 Y C 0.889 176.737 175.900 -0.087 0.000 1.101 101 Y CA 1.027 59.077 58.100 -0.083 0.000 2.010 101 Y CB -1.468 36.996 38.460 0.006 0.000 1.622 101 Y HN 0.721 nan 8.280 nan 0.000 0.675 102 D N 1.856 122.234 120.400 -0.037 0.000 2.551 102 D HA 0.471 5.110 4.640 -0.001 0.000 0.223 102 D C -0.187 175.854 176.300 -0.431 0.000 1.144 102 D CA 0.450 54.227 54.000 -0.372 0.000 1.025 102 D CB -0.255 40.467 40.800 -0.129 0.000 1.085 102 D HN 0.445 nan 8.370 nan 0.000 0.506 103 I N 0.904 121.187 120.570 -0.479 0.000 2.787 103 I HA 0.626 4.795 4.170 -0.001 0.000 0.294 103 I C -1.923 174.070 176.117 -0.206 0.000 1.365 103 I CA -0.544 60.533 61.300 -0.372 0.000 1.029 103 I CB 1.706 39.370 38.000 -0.559 0.000 1.313 103 I HN 0.246 nan 8.210 nan 0.000 0.431 104 A N 7.103 129.920 122.820 -0.006 0.000 2.574 104 A HA 0.807 5.126 4.320 -0.001 0.000 0.297 104 A C -2.141 175.588 177.584 0.243 0.000 1.062 104 A CA -0.522 51.618 52.037 0.171 0.000 0.686 104 A CB 1.752 20.765 19.000 0.023 0.000 1.285 104 A HN 0.599 nan 8.150 nan 0.000 0.403 105 L N 1.674 123.084 121.223 0.313 0.000 2.341 105 L HA 0.583 4.923 4.340 -0.001 0.000 0.278 105 L C -1.009 176.083 176.870 0.371 0.000 1.005 105 L CA -0.532 54.486 54.840 0.298 0.000 0.818 105 L CB 1.661 43.797 42.059 0.128 0.000 1.259 105 L HN 0.610 nan 8.230 nan 0.000 0.418 106 L N 3.581 125.003 121.223 0.332 0.000 2.305 106 L HA 0.554 4.893 4.340 -0.001 0.000 0.284 106 L C -0.055 176.784 176.870 -0.052 0.000 1.013 106 L CA -0.526 54.401 54.840 0.145 0.000 0.819 106 L CB 1.644 43.743 42.059 0.067 0.000 1.227 106 L HN 0.568 nan 8.230 nan 0.000 0.417 107 R N 3.578 123.788 120.500 -0.483 0.000 2.265 107 R HA 0.528 4.868 4.340 -0.001 0.000 0.314 107 R C -0.762 175.245 176.300 -0.488 0.000 1.053 107 R CA -0.494 54.979 56.100 -1.044 0.000 0.931 107 R CB 0.702 30.169 30.300 -1.390 0.000 1.024 107 R HN 0.602 nan 8.270 nan 0.000 0.457 108 L N 3.651 124.626 121.223 -0.414 0.000 2.418 108 L HA 0.277 4.616 4.340 -0.001 0.000 0.265 108 L C 1.429 178.180 176.870 -0.199 0.000 1.143 108 L CA -0.364 54.342 54.840 -0.223 0.000 0.809 108 L CB 1.343 43.309 42.059 -0.155 0.000 1.124 108 L HN 0.823 nan 8.230 nan 0.000 0.456 109 A N 1.789 124.534 122.820 -0.125 0.000 2.015 109 A HA -0.031 4.288 4.320 -0.001 0.000 0.219 109 A C 0.718 178.253 177.584 -0.082 0.000 1.163 109 A CA 1.128 53.108 52.037 -0.095 0.000 0.646 109 A CB -0.077 18.890 19.000 -0.056 0.000 0.806 109 A HN 0.779 nan 8.150 nan 0.000 0.448 110 Q N -1.425 118.328 119.800 -0.078 0.000 2.456 110 Q HA 0.556 4.896 4.340 -0.001 0.000 0.283 110 Q C -0.909 175.053 176.000 -0.063 0.000 1.084 110 Q CA -0.329 55.439 55.803 -0.060 0.000 0.801 110 Q CB 2.039 30.755 28.738 -0.038 0.000 1.434 110 Q HN 0.140 nan 8.270 nan 0.000 0.419 111 S N 0.721 116.394 115.700 -0.046 0.000 2.499 111 S HA 0.386 4.856 4.470 -0.001 0.000 0.275 111 S C -0.009 174.580 174.600 -0.018 0.000 1.257 111 S CA -0.727 57.454 58.200 -0.032 0.000 1.050 111 S CB 0.265 63.456 63.200 -0.015 0.000 0.937 111 S HN 0.447 nan 8.310 nan 0.000 0.490 112 V N 2.586 122.492 119.914 -0.014 0.000 3.051 112 V HA 0.463 4.583 4.120 -0.001 0.000 0.306 112 V C 0.414 176.511 176.094 0.005 0.000 1.083 112 V CA -0.479 61.816 62.300 -0.008 0.000 1.104 112 V CB 0.439 32.258 31.823 -0.008 0.000 1.027 112 V HN 0.675 nan 8.190 nan 0.000 0.483 113 T N 4.816 119.374 114.554 0.007 0.000 2.799 113 T HA 0.563 4.912 4.350 -0.001 0.000 0.286 113 T C -0.082 174.633 174.700 0.024 0.000 0.973 113 T CA -0.254 61.855 62.100 0.015 0.000 1.035 113 T CB 0.663 69.539 68.868 0.014 0.000 0.932 113 T HN 0.588 nan 8.240 nan 0.000 0.469 114 L N 4.584 125.821 121.223 0.023 0.000 2.350 114 L HA 0.550 4.890 4.340 -0.001 0.000 0.275 114 L C 0.460 177.342 176.870 0.021 0.000 1.099 114 L CA -0.611 54.245 54.840 0.025 0.000 0.808 114 L CB 0.584 42.655 42.059 0.021 0.000 1.149 114 L HN 0.806 nan 8.230 nan 0.000 0.442 115 N N -0.995 117.716 118.700 0.018 0.000 3.449 115 N HA 0.144 4.883 4.740 -0.001 0.000 0.312 115 N C -0.017 175.441 175.510 -0.087 0.000 1.557 115 N CA -0.668 52.376 53.050 -0.009 0.000 0.864 115 N CB 0.429 38.946 38.487 0.049 0.000 1.799 115 N HN 0.181 nan 8.380 nan 0.000 0.554 116 S N -1.384 114.177 115.700 -0.233 0.000 2.419 116 S HA -0.096 4.373 4.470 -0.001 0.000 0.235 116 S C 0.613 174.891 174.600 -0.537 0.000 1.019 116 S CA 1.309 59.228 58.200 -0.467 0.000 0.982 116 S CB -0.674 62.082 63.200 -0.740 0.000 0.789 116 S HN 0.533 nan 8.310 nan 0.000 0.490 117 Y N -0.196 120.095 120.300 -0.016 0.000 2.449 117 Y HA 0.380 4.930 4.550 -0.001 0.000 0.254 117 Y C 0.137 176.051 175.900 0.023 0.000 1.140 117 Y CA -0.314 57.786 58.100 0.000 0.000 1.272 117 Y CB 0.673 39.134 38.460 0.001 0.000 1.114 117 Y HN -0.051 nan 8.280 nan 0.000 0.525 118 V N 1.789 121.772 119.914 0.115 0.000 2.462 118 V HA 0.395 4.515 4.120 -0.001 0.000 0.288 118 V C -0.801 175.326 176.094 0.056 0.000 1.020 118 V CA -0.768 61.588 62.300 0.093 0.000 0.857 118 V CB 1.341 33.213 31.823 0.082 0.000 1.013 118 V HN -0.003 nan 8.190 nan 0.000 0.431 119 Q N 3.131 122.970 119.800 0.064 0.000 2.456 119 Q HA 0.606 4.945 4.340 -0.001 0.000 0.284 119 Q C -0.958 175.088 176.000 0.076 0.000 1.061 119 Q CA -0.780 55.055 55.803 0.053 0.000 0.799 119 Q CB 3.318 32.075 28.738 0.032 0.000 1.445 119 Q HN 0.621 nan 8.270 nan 0.000 0.411 120 L N 0.921 122.186 121.223 0.069 0.000 2.416 120 L HA 0.330 4.669 4.340 -0.001 0.000 0.272 120 L C 1.052 177.980 176.870 0.097 0.000 1.161 120 L CA -0.268 54.620 54.840 0.081 0.000 0.845 120 L CB 0.222 42.322 42.059 0.068 0.000 1.119 120 L HN 0.651 nan 8.230 nan 0.000 0.464 121 G N 2.711 111.579 108.800 0.113 0.000 2.406 121 G HA2 0.375 4.334 3.960 -0.001 0.000 0.251 121 G HA3 0.375 4.334 3.960 -0.001 0.000 0.251 121 G C -0.223 174.741 174.900 0.105 0.000 1.271 121 G CA -0.438 44.743 45.100 0.134 0.000 0.859 121 G HN 0.347 nan 8.290 nan 0.000 0.540 122 V N 3.680 123.667 119.914 0.121 0.000 2.530 122 V HA 0.252 4.372 4.120 -0.001 0.000 0.282 122 V C 0.616 176.750 176.094 0.067 0.000 1.048 122 V CA -0.253 62.101 62.300 0.090 0.000 0.997 122 V CB 0.905 32.791 31.823 0.104 0.000 0.987 122 V HN 0.475 nan 8.190 nan 0.000 0.477 123 L N 6.636 127.873 121.223 0.023 0.000 2.344 123 L HA 0.562 4.902 4.340 -0.001 0.000 0.272 123 L C -2.072 174.752 176.870 -0.078 0.000 1.035 123 L CA -1.837 52.985 54.840 -0.029 0.000 0.807 123 L CB 1.768 43.816 42.059 -0.017 0.000 1.237 123 L HN 0.444 nan 8.230 nan 0.000 0.442 124 P HA 0.236 nan 4.420 nan 0.000 0.274 124 P C -0.411 176.825 177.300 -0.106 0.000 1.246 124 P CA -0.488 62.474 63.100 -0.230 0.000 0.795 124 P CB 0.379 31.731 31.700 -0.581 0.000 1.006 125 R N 0.813 121.279 120.500 -0.057 0.000 2.643 125 R HA 0.488 4.828 4.340 -0.001 0.000 0.270 125 R C 0.817 177.098 176.300 -0.032 0.000 1.061 125 R CA 0.125 56.207 56.100 -0.030 0.000 1.107 125 R CB -1.114 29.179 30.300 -0.011 0.000 0.999 125 R HN 0.761 nan 8.270 nan 0.000 0.460 126 A N 0.475 123.282 122.820 -0.022 0.000 2.567 126 A HA 0.452 4.771 4.320 -0.001 0.000 0.240 126 A C 1.843 179.414 177.584 -0.023 0.000 1.053 126 A CA 1.115 53.140 52.037 -0.021 0.000 0.755 126 A CB -0.540 18.450 19.000 -0.016 0.000 0.978 126 A HN 2.585 nan 8.150 nan 0.000 0.507 127 G N 1.832 110.614 108.800 -0.029 0.000 2.217 127 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.246 127 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.246 127 G C 0.480 175.374 174.900 -0.011 0.000 0.990 127 G CA 0.415 45.498 45.100 -0.028 0.000 0.627 127 G HN 1.281 nan 8.290 nan 0.000 0.522 128 T N 2.823 117.379 114.554 0.003 0.000 2.817 128 T HA 0.479 4.828 4.350 -0.001 0.000 0.295 128 T C 0.387 175.125 174.700 0.063 0.000 0.958 128 T CA 0.410 62.533 62.100 0.040 0.000 1.157 128 T CB 0.937 69.847 68.868 0.069 0.000 0.898 128 T HN 0.269 nan 8.240 nan 0.000 0.536 129 I N 4.258 124.857 120.570 0.048 0.000 2.433 129 I HA 0.356 4.526 4.170 -0.001 0.000 0.292 129 I C 0.228 176.364 176.117 0.031 0.000 1.001 129 I CA -1.013 60.312 61.300 0.042 0.000 1.119 129 I CB 1.407 39.413 38.000 0.011 0.000 1.289 129 I HN 0.495 nan 8.210 nan 0.000 0.438 130 L N 4.542 125.772 121.223 0.011 0.000 2.397 130 L HA 0.447 4.787 4.340 -0.001 0.000 0.271 130 L C 1.002 177.850 176.870 -0.037 0.000 1.148 130 L CA -0.389 54.423 54.840 -0.048 0.000 0.825 130 L CB 0.788 42.767 42.059 -0.132 0.000 1.117 130 L HN 0.723 nan 8.230 nan 0.000 0.456 131 A N 2.694 125.491 122.820 -0.038 0.000 2.466 131 A HA 0.043 4.362 4.320 -0.001 0.000 0.238 131 A C 0.258 177.818 177.584 -0.039 0.000 1.074 131 A CA -0.284 51.736 52.037 -0.029 0.000 0.774 131 A CB -0.104 18.880 19.000 -0.025 0.000 1.015 131 A HN 0.817 nan 8.150 nan 0.000 0.498 132 N N 0.741 119.423 118.700 -0.030 0.000 2.294 132 N HA -0.097 4.643 4.740 -0.001 0.000 0.248 132 N C 0.581 176.066 175.510 -0.042 0.000 1.242 132 N CA 1.650 54.677 53.050 -0.038 0.000 0.848 132 N CB -0.074 38.392 38.487 -0.035 0.000 1.084 132 N HN 0.785 nan 8.380 nan 0.000 0.457 133 N N 0.132 118.800 118.700 -0.052 0.000 2.776 133 N HA -0.213 4.527 4.740 -0.001 0.000 0.250 133 N C -1.356 174.114 175.510 -0.066 0.000 1.112 133 N CA 0.997 54.016 53.050 -0.052 0.000 0.733 133 N CB -1.296 37.178 38.487 -0.022 0.000 1.097 133 N HN 0.448 nan 8.380 nan 0.000 0.558 134 S N 1.139 116.784 115.700 -0.092 0.000 2.564 134 S HA 0.300 4.769 4.470 -0.001 0.000 0.278 134 S C -2.245 172.267 174.600 -0.147 0.000 1.333 134 S CA -0.649 57.488 58.200 -0.105 0.000 1.048 134 S CB 1.084 64.203 63.200 -0.134 0.000 0.900 134 S HN 0.190 nan 8.310 nan 0.000 0.505 135 P HA 0.337 nan 4.420 nan 0.000 0.276 135 P C -0.976 176.258 177.300 -0.110 0.000 1.243 135 P CA -0.239 62.807 63.100 -0.090 0.000 0.768 135 P CB 0.080 31.882 31.700 0.171 0.000 0.856 136 c N 3.543 121.957 118.600 -0.310 0.000 3.090 136 c HA 0.546 5.115 4.570 -0.001 0.000 0.305 136 c C -0.859 173.060 174.090 -0.285 0.000 1.292 136 c CA -0.489 55.752 56.329 -0.147 0.000 1.482 136 c CB 1.432 43.799 42.510 -0.238 0.000 1.897 136 c HN 0.503 nan 8.230 nan 0.000 0.469 137 Y N 0.882 121.180 120.300 -0.002 0.000 2.376 137 Y HA 0.621 5.171 4.550 -0.001 0.000 0.340 137 Y C 0.176 175.954 175.900 -0.203 0.000 0.965 137 Y CA -0.452 57.594 58.100 -0.090 0.000 1.078 137 Y CB 1.274 39.633 38.460 -0.170 0.000 1.193 137 Y HN 0.639 nan 8.280 nan 0.000 0.452 138 I N 3.839 124.400 120.570 -0.014 0.000 2.472 138 I HA 0.431 4.600 4.170 -0.001 0.000 0.290 138 I C -0.309 175.744 176.117 -0.107 0.000 1.016 138 I CA 0.006 61.285 61.300 -0.035 0.000 1.348 138 I CB 0.806 38.877 38.000 0.118 0.000 1.417 138 I HN 0.786 nan 8.210 nan 0.000 0.521 139 T N 2.750 117.198 114.554 -0.177 0.000 2.906 139 T HA 0.928 5.277 4.350 -0.001 0.000 0.295 139 T C -0.395 174.185 174.700 -0.200 0.000 1.061 139 T CA -0.519 61.417 62.100 -0.273 0.000 1.000 139 T CB 1.911 70.483 68.868 -0.493 0.000 1.103 139 T HN 1.054 nan 8.240 nan 0.000 0.486 140 G N -0.304 108.311 108.800 -0.309 0.000 2.316 140 G HA2 0.357 4.316 3.960 -0.001 0.000 0.296 140 G HA3 0.357 4.316 3.960 -0.001 0.000 0.296 140 G C -1.133 173.567 174.900 -0.334 0.000 1.399 140 G CA -0.851 44.105 45.100 -0.239 0.000 0.833 140 G HN 0.683 nan 8.290 nan 0.000 0.565 141 W N 1.089 122.344 121.300 -0.074 0.000 3.123 141 W HA 0.360 5.020 4.660 -0.001 0.000 0.383 141 W C 1.249 177.683 176.519 -0.142 0.000 1.102 141 W CA -0.107 57.114 57.345 -0.206 0.000 1.865 141 W CB 0.797 29.949 29.460 -0.512 0.000 1.111 141 W HN 0.854 nan 8.180 nan 0.000 0.621 142 G N 1.173 110.066 108.800 0.155 0.000 2.750 142 G HA2 0.185 4.144 3.960 -0.001 0.000 0.250 142 G HA3 0.185 4.144 3.960 -0.001 0.000 0.250 142 G C 0.231 175.195 174.900 0.106 0.000 1.230 142 G CA -0.606 44.589 45.100 0.158 0.000 0.883 142 G HN -0.035 nan 8.290 nan 0.000 0.573 143 L N -0.121 121.166 121.223 0.106 0.000 2.573 143 L HA -0.009 4.330 4.340 -0.001 0.000 0.290 143 L C 2.012 178.921 176.870 0.064 0.000 1.247 143 L CA 0.644 55.533 54.840 0.082 0.000 0.876 143 L CB 0.303 42.409 42.059 0.080 0.000 1.123 143 L HN 0.804 nan 8.230 nan 0.000 0.505 144 T N -0.594 113.993 114.554 0.054 0.000 3.081 144 T HA 0.205 4.554 4.350 -0.001 0.000 0.250 144 T C 0.813 175.539 174.700 0.042 0.000 1.100 144 T CA -0.013 62.114 62.100 0.045 0.000 1.038 144 T CB 0.329 69.221 68.868 0.040 0.000 0.962 144 T HN 0.607 nan 8.240 nan 0.000 0.516 148 N N 0.372 119.098 118.700 0.043 0.000 2.714 148 N HA -0.160 4.579 4.740 -0.001 0.000 0.250 148 N C 0.580 176.115 175.510 0.042 0.000 1.117 148 N CA 1.521 54.596 53.050 0.042 0.000 0.719 148 N CB -0.893 37.614 38.487 0.033 0.000 1.081 148 N HN 0.925 nan 8.380 nan 0.000 0.557 149 G N -0.243 108.585 108.800 0.047 0.000 2.882 149 G HA2 0.520 4.479 3.960 -0.001 0.000 0.164 149 G HA3 0.520 4.479 3.960 -0.001 0.000 0.164 149 G C -0.009 174.923 174.900 0.052 0.000 1.429 149 G CA -0.061 45.066 45.100 0.045 0.000 1.059 149 G HN 0.317 nan 8.290 nan 0.000 0.581 150 Q N -0.905 118.927 119.800 0.053 0.000 2.413 150 Q HA 0.603 4.943 4.340 -0.001 0.000 0.276 150 Q C -0.807 175.231 176.000 0.065 0.000 1.099 150 Q CA -0.901 54.936 55.803 0.058 0.000 0.814 150 Q CB 1.970 30.737 28.738 0.048 0.000 1.379 150 Q HN 0.363 nan 8.270 nan 0.000 0.436 151 L N 1.541 122.809 121.223 0.073 0.000 2.529 151 L HA 0.180 4.520 4.340 -0.001 0.000 0.287 151 L C 0.566 177.476 176.870 0.066 0.000 1.241 151 L CA -0.046 54.839 54.840 0.075 0.000 0.857 151 L CB 0.138 42.236 42.059 0.064 0.000 1.113 151 L HN 0.864 nan 8.230 nan 0.000 0.504 152 A N 2.822 125.691 122.820 0.082 0.000 2.425 152 A HA 0.117 4.436 4.320 -0.001 0.000 0.242 152 A C 0.871 178.535 177.584 0.132 0.000 1.077 152 A CA -0.098 51.994 52.037 0.091 0.000 0.781 152 A CB 0.469 19.509 19.000 0.065 0.000 1.020 152 A HN 0.907 nan 8.150 nan 0.000 0.494 153 Q N 0.027 119.887 119.800 0.100 0.000 2.061 153 Q HA -0.010 4.330 4.340 -0.001 0.000 0.195 153 Q C 0.686 176.784 176.000 0.163 0.000 0.967 153 Q CA 1.480 57.339 55.803 0.093 0.000 0.829 153 Q CB -0.283 28.485 28.738 0.050 0.000 0.900 153 Q HN 0.945 nan 8.270 nan 0.000 0.450 154 T N -0.677 113.921 114.554 0.074 0.000 2.907 154 T HA 0.406 4.755 4.350 -0.001 0.000 0.284 154 T C -0.025 174.543 174.700 -0.219 0.000 1.004 154 T CA -0.882 61.159 62.100 -0.098 0.000 1.063 154 T CB 1.307 70.088 68.868 -0.145 0.000 0.992 154 T HN 0.016 nan 8.240 nan 0.000 0.483 155 L N 2.699 123.610 121.223 -0.519 0.000 2.578 155 L HA 0.155 4.494 4.340 -0.001 0.000 0.279 155 L C 0.094 176.725 176.870 -0.400 0.000 1.227 155 L CA 0.912 55.237 54.840 -0.859 0.000 0.900 155 L CB -0.126 41.515 42.059 -0.698 0.000 1.144 155 L HN 0.647 nan 8.230 nan 0.000 0.496 156 Q N 4.545 124.119 119.800 -0.376 0.000 2.297 156 Q HA 0.454 4.794 4.340 -0.001 0.000 0.268 156 Q C -1.056 174.867 176.000 -0.128 0.000 1.045 156 Q CA -0.573 55.137 55.803 -0.155 0.000 0.861 156 Q CB 2.064 30.742 28.738 -0.099 0.000 1.344 156 Q HN 0.759 nan 8.270 nan 0.000 0.452 157 Q N -0.680 119.113 119.800 -0.012 0.000 2.397 157 Q HA 0.884 5.223 4.340 -0.001 0.000 0.275 157 Q C -1.666 174.438 176.000 0.173 0.000 1.090 157 Q CA -1.117 54.708 55.803 0.036 0.000 0.809 157 Q CB 2.277 31.056 28.738 0.067 0.000 1.362 157 Q HN 0.524 nan 8.270 nan 0.000 0.431 158 A N 1.864 124.823 122.820 0.231 0.000 2.422 158 A HA 0.485 4.804 4.320 -0.001 0.000 0.302 158 A C -2.076 175.619 177.584 0.185 0.000 1.041 158 A CA -0.664 51.511 52.037 0.230 0.000 0.708 158 A CB 1.296 20.366 19.000 0.117 0.000 1.257 158 A HN 0.725 nan 8.150 nan 0.000 0.414 159 Y N 2.863 123.124 120.300 -0.064 0.000 2.436 159 Y HA 0.560 5.109 4.550 -0.001 0.000 0.343 159 Y C -0.779 174.993 175.900 -0.213 0.000 1.008 159 Y CA -0.318 57.510 58.100 -0.452 0.000 1.241 159 Y CB 0.362 38.597 38.460 -0.375 0.000 1.153 159 Y HN 0.480 nan 8.280 nan 0.000 0.521 160 L N 10.113 130.974 121.223 -0.604 0.000 2.442 160 L HA 0.384 4.723 4.340 -0.001 0.000 0.261 160 L C -2.562 174.012 176.870 -0.492 0.000 1.000 160 L CA -2.101 52.509 54.840 -0.382 0.000 0.882 160 L CB 1.598 43.571 42.059 -0.142 0.000 1.207 160 L HN 0.529 nan 8.230 nan 0.000 0.443 161 P HA 0.116 nan 4.420 nan 0.000 0.275 161 P C 0.101 177.281 177.300 -0.200 0.000 1.228 161 P CA -0.191 62.679 63.100 -0.384 0.000 0.786 161 P CB 0.671 32.213 31.700 -0.262 0.000 0.927 162 T N -0.849 113.604 114.554 -0.170 0.000 2.856 162 T HA 0.295 4.644 4.350 -0.001 0.000 0.306 162 T C -0.018 174.646 174.700 -0.060 0.000 1.062 162 T CA -0.409 61.627 62.100 -0.106 0.000 1.083 162 T CB 0.079 68.881 68.868 -0.111 0.000 0.984 162 T HN 0.106 nan 8.240 nan 0.000 0.542 163 V N 3.452 123.348 119.914 -0.029 0.000 2.409 163 V HA 0.320 4.440 4.120 -0.001 0.000 0.290 163 V C 0.000 176.065 176.094 -0.049 0.000 1.017 163 V CA -1.112 61.160 62.300 -0.047 0.000 0.841 163 V CB 1.064 32.872 31.823 -0.026 0.000 1.003 163 V HN 1.155 nan 8.190 nan 0.000 0.426 164 D N 2.884 123.249 120.400 -0.058 0.000 2.363 164 D HA -0.064 4.575 4.640 -0.001 0.000 0.240 164 D C 1.090 177.391 176.300 0.002 0.000 1.236 164 D CA -0.150 53.844 54.000 -0.010 0.000 0.927 164 D CB 0.680 41.478 40.800 -0.003 0.000 1.150 164 D HN 0.463 nan 8.370 nan 0.000 0.458 165 Y N 0.831 121.105 120.300 -0.045 0.000 2.128 165 Y HA -0.189 4.360 4.550 -0.001 0.000 0.284 165 Y C 2.453 178.331 175.900 -0.037 0.000 1.154 165 Y CA 2.712 60.794 58.100 -0.031 0.000 1.149 165 Y CB -0.699 37.750 38.460 -0.019 0.000 0.976 165 Y HN 0.478 nan 8.280 nan 0.000 0.505 166 A N 0.399 123.180 122.820 -0.066 0.000 1.908 166 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 166 A C 2.294 179.738 177.584 -0.233 0.000 1.181 166 A CA 2.226 54.170 52.037 -0.154 0.000 0.627 166 A CB -1.128 17.860 19.000 -0.020 0.000 0.818 166 A HN 0.603 nan 8.150 nan 0.000 0.445 167 I N -1.477 118.946 120.570 -0.245 0.000 2.277 167 I HA -0.218 3.952 4.170 -0.001 0.000 0.243 167 I C 2.618 178.407 176.117 -0.547 0.000 1.094 167 I CA 1.015 62.074 61.300 -0.401 0.000 1.393 167 I CB -0.460 37.268 38.000 -0.454 0.000 1.078 167 I HN 0.492 nan 8.210 nan 0.000 0.417 168 c N 1.036 119.402 118.600 -0.391 0.000 2.422 168 c HA -0.069 4.500 4.570 -0.001 0.000 0.279 168 c C 2.282 176.357 174.090 -0.025 0.000 1.305 168 c CA 1.134 57.358 56.329 -0.174 0.000 1.757 168 c CB -1.154 41.348 42.510 -0.014 0.000 1.962 168 c HN 0.566 nan 8.230 nan 0.000 0.499 169 S N 0.460 116.011 115.700 -0.249 0.000 3.965 169 S HA 0.258 4.727 4.470 -0.001 0.000 0.195 169 S C 1.032 175.566 174.600 -0.111 0.000 1.449 169 S CA 0.687 58.756 58.200 -0.218 0.000 0.965 169 S CB -0.166 62.646 63.200 -0.647 0.000 1.459 169 S HN 1.048 nan 8.310 nan 0.000 0.476 170 S N 0.396 116.133 115.700 0.062 0.000 2.544 170 S HA -0.362 4.107 4.470 -0.001 0.000 0.338 170 S C 0.685 175.176 174.600 -0.181 0.000 1.323 170 S CA 1.861 60.031 58.200 -0.051 0.000 1.186 170 S CB -1.514 61.646 63.200 -0.067 0.000 0.643 170 S HN 0.790 nan 8.310 nan 0.000 0.564 171 Y N -0.963 119.289 120.300 -0.079 0.000 3.115 171 Y HA 0.484 5.033 4.550 -0.001 0.000 0.252 171 Y C 1.914 177.724 175.900 -0.149 0.000 0.907 171 Y CA 0.096 58.126 58.100 -0.117 0.000 1.261 171 Y CB -0.646 37.815 38.460 0.001 0.000 1.128 171 Y HN 0.208 nan 8.280 nan 0.000 0.541 172 W N 0.290 121.713 121.300 0.205 0.000 3.211 172 W HA 0.353 5.013 4.660 -0.001 0.000 0.292 172 W C 1.204 177.771 176.519 0.080 0.000 1.268 172 W CA 0.696 58.118 57.345 0.128 0.000 1.702 172 W CB -0.096 29.456 29.460 0.153 0.000 1.092 172 W HN 0.658 nan 8.180 nan 0.000 0.643 173 G N 1.383 110.332 108.800 0.249 0.000 2.582 173 G HA2 -0.470 3.489 3.960 -0.001 0.000 0.288 173 G HA3 -0.470 3.489 3.960 -0.001 0.000 0.288 173 G C 1.196 176.175 174.900 0.132 0.000 1.247 173 G CA 1.226 46.411 45.100 0.140 0.000 0.972 173 G HN 0.437 nan 8.290 nan 0.000 0.557 174 S N -1.186 114.580 115.700 0.110 0.000 2.500 174 S HA -0.036 4.434 4.470 -0.001 0.000 0.239 174 S C 2.117 176.788 174.600 0.118 0.000 0.989 174 S CA 2.299 60.560 58.200 0.101 0.000 0.951 174 S CB -0.505 62.739 63.200 0.074 0.000 0.759 174 S HN 1.029 nan 8.310 nan 0.000 0.523 175 T N 1.793 116.445 114.554 0.163 0.000 2.788 175 T HA 0.063 4.412 4.350 -0.001 0.000 0.268 175 T C 0.751 175.527 174.700 0.127 0.000 1.044 175 T CA 0.877 63.064 62.100 0.145 0.000 1.139 175 T CB -0.292 68.746 68.868 0.284 0.000 0.867 175 T HN 0.281 nan 8.240 nan 0.000 0.454 176 V N 2.680 122.690 119.914 0.159 0.000 2.546 176 V HA 0.284 4.403 4.120 -0.001 0.000 0.284 176 V C 0.132 176.355 176.094 0.215 0.000 1.050 176 V CA -0.413 61.962 62.300 0.124 0.000 0.981 176 V CB 1.290 33.150 31.823 0.061 0.000 0.990 176 V HN 0.185 nan 8.190 nan 0.000 0.474 177 K N 2.990 123.504 120.400 0.189 0.000 2.238 177 K HA 0.363 4.682 4.320 -0.001 0.000 0.239 177 K C 0.656 177.326 176.600 0.117 0.000 0.987 177 K CA -0.935 55.456 56.287 0.174 0.000 0.857 177 K CB 0.935 33.453 32.500 0.030 0.000 1.154 177 K HN 0.444 nan 8.250 nan 0.000 0.439 178 N N 0.404 119.013 118.700 -0.152 0.000 2.520 178 N HA -0.126 4.613 4.740 -0.001 0.000 0.185 178 N C 0.757 176.180 175.510 -0.144 0.000 1.068 178 N CA 0.989 53.846 53.050 -0.322 0.000 0.911 178 N CB 0.114 38.265 38.487 -0.560 0.000 0.961 178 N HN 0.520 nan 8.380 nan 0.000 0.446 179 S N -1.280 114.357 115.700 -0.106 0.000 2.650 179 S HA 0.178 4.647 4.470 -0.001 0.000 0.219 179 S C 0.474 175.087 174.600 0.022 0.000 0.960 179 S CA -0.124 58.030 58.200 -0.076 0.000 0.925 179 S CB -0.272 62.842 63.200 -0.142 0.000 0.775 179 S HN 0.157 nan 8.310 nan 0.000 0.525 180 M N 0.858 120.475 119.600 0.028 0.000 2.716 180 M HA 0.553 5.032 4.480 -0.001 0.000 0.307 180 M C -1.344 174.994 176.300 0.063 0.000 1.223 180 M CA -0.819 54.509 55.300 0.046 0.000 0.871 180 M CB 2.517 35.122 32.600 0.009 0.000 1.739 180 M HN -0.143 nan 8.290 nan 0.000 0.475 181 V N 0.738 120.703 119.914 0.085 0.000 2.495 181 V HA 0.415 4.534 4.120 -0.001 0.000 0.298 181 V C -0.797 175.386 176.094 0.149 0.000 1.031 181 V CA -0.808 61.547 62.300 0.091 0.000 0.871 181 V CB 1.610 33.459 31.823 0.044 0.000 0.988 181 V HN 0.949 nan 8.190 nan 0.000 0.432 182 c N 3.948 122.608 118.600 0.099 0.000 2.358 182 c HA 0.947 5.516 4.570 -0.001 0.000 0.342 182 c C 0.551 174.725 174.090 0.140 0.000 1.234 182 c CA -0.435 55.971 56.329 0.127 0.000 1.969 182 c CB 0.526 43.098 42.510 0.103 0.000 2.346 182 c HN 1.056 nan 8.230 nan 0.000 0.525 183 A N 2.239 125.195 122.820 0.228 0.000 2.520 183 A HA 0.895 5.215 4.320 -0.001 0.000 0.298 183 A C 0.105 177.770 177.584 0.136 0.000 1.051 183 A CA 0.484 52.591 52.037 0.117 0.000 0.690 183 A CB 0.889 19.892 19.000 0.003 0.000 1.281 183 A HN 2.384 nan 8.150 nan 0.000 0.402 184 G N 0.999 109.827 108.800 0.046 0.000 2.603 184 G HA2 0.400 4.359 3.960 -0.001 0.000 0.245 184 G HA3 0.400 4.359 3.960 -0.001 0.000 0.245 184 G C 1.476 176.432 174.900 0.094 0.000 1.195 184 G CA 1.515 46.644 45.100 0.049 0.000 0.953 184 G HN 2.869 nan 8.290 nan 0.000 0.566 185 G N -0.170 108.689 108.800 0.098 0.000 2.143 185 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.249 185 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.249 185 G C 0.834 175.757 174.900 0.038 0.000 0.981 185 G CA 1.512 46.663 45.100 0.084 0.000 0.665 185 G HN 2.234 nan 8.290 nan 0.000 0.528 186 D N 0.065 120.487 120.400 0.037 0.000 2.349 186 D HA 0.328 4.968 4.640 -0.001 0.000 0.224 186 D C 1.756 178.060 176.300 0.007 0.000 1.029 186 D CA 0.758 54.773 54.000 0.025 0.000 0.879 186 D CB -0.661 40.161 40.800 0.037 0.000 0.906 186 D HN 1.641 nan 8.370 nan 0.000 0.528 187 G N 0.997 109.798 108.800 0.001 0.000 2.149 187 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.235 187 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.235 187 G C 0.051 174.956 174.900 0.008 0.000 1.018 187 G CA -0.121 44.975 45.100 -0.008 0.000 0.728 187 G HN 0.467 nan 8.290 nan 0.000 0.508 188 R N 0.153 120.681 120.500 0.046 0.000 2.503 188 R HA 0.244 4.584 4.340 -0.001 0.000 0.271 188 R C 0.825 177.158 176.300 0.054 0.000 0.960 188 R CA 1.563 57.696 56.100 0.055 0.000 1.104 188 R CB 0.077 30.416 30.300 0.066 0.000 0.879 188 R HN 1.240 nan 8.270 nan 0.000 0.420 189 S N -0.119 115.616 115.700 0.058 0.000 2.611 189 S HA 0.439 4.908 4.470 -0.001 0.000 0.270 189 S C -0.210 174.425 174.600 0.059 0.000 1.131 189 S CA -0.762 57.475 58.200 0.062 0.000 0.826 189 S CB 1.064 64.296 63.200 0.054 0.000 1.095 189 S HN 0.757 nan 8.310 nan 0.000 0.461 190 G N -0.521 108.307 108.800 0.048 0.000 2.667 190 G HA2 0.520 4.480 3.960 -0.001 0.000 0.250 190 G HA3 0.520 4.480 3.960 -0.001 0.000 0.250 190 G C -0.068 174.853 174.900 0.035 0.000 1.212 190 G CA 0.069 45.186 45.100 0.028 0.000 0.874 190 G HN 1.241 nan 8.290 nan 0.000 0.561 191 c N -1.142 117.489 118.600 0.052 0.000 3.336 191 c HA 0.535 5.105 4.570 -0.001 0.000 0.339 191 c C -0.601 173.546 174.090 0.095 0.000 1.468 191 c CA -0.710 55.660 56.329 0.069 0.000 1.287 191 c CB 1.073 43.624 42.510 0.068 0.000 1.682 191 c HN 0.813 nan 8.230 nan 0.000 0.451 192 Q N 0.670 120.534 119.800 0.106 0.000 2.315 192 Q HA 0.427 4.766 4.340 -0.001 0.000 0.289 192 Q C 0.986 177.089 176.000 0.173 0.000 1.044 192 Q CA 2.122 58.005 55.803 0.134 0.000 0.920 192 Q CB 0.332 29.144 28.738 0.123 0.000 1.214 192 Q HN 1.490 nan 8.270 nan 0.000 0.392 193 G N 2.386 111.314 108.800 0.213 0.000 2.213 193 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.226 193 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.226 193 G C 0.482 175.599 174.900 0.362 0.000 0.992 193 G CA 0.162 45.451 45.100 0.315 0.000 0.632 193 G HN 0.631 nan 8.290 nan 0.000 0.511 194 D N 0.925 121.461 120.400 0.227 0.000 2.327 194 D HA 0.184 4.824 4.640 -0.001 0.000 0.205 194 D C 1.439 177.820 176.300 0.135 0.000 0.989 194 D CA 0.740 54.849 54.000 0.181 0.000 0.873 194 D CB 0.042 40.905 40.800 0.105 0.000 0.955 194 D HN 0.353 nan 8.370 nan 0.000 0.515 195 S N -0.380 115.396 115.700 0.127 0.000 2.599 195 S HA 0.218 4.687 4.470 -0.001 0.000 0.303 195 S C 1.588 176.187 174.600 -0.002 0.000 1.267 195 S CA 0.989 59.241 58.200 0.086 0.000 1.055 195 S CB 0.680 63.991 63.200 0.186 0.000 0.790 195 S HN 0.502 nan 8.310 nan 0.000 0.500 196 G N 2.069 110.840 108.800 -0.047 0.000 2.253 196 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.251 196 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.251 196 G C 0.448 175.354 174.900 0.010 0.000 0.998 196 G CA 0.115 45.176 45.100 -0.065 0.000 0.621 196 G HN 1.151 nan 8.290 nan 0.000 0.524 197 G N 0.882 109.714 108.800 0.054 0.000 2.621 197 G HA2 0.628 4.587 3.960 -0.001 0.000 0.271 197 G HA3 0.628 4.587 3.960 -0.001 0.000 0.271 197 G C -2.021 172.889 174.900 0.016 0.000 1.236 197 G CA -0.285 44.850 45.100 0.059 0.000 0.958 197 G HN 0.375 nan 8.290 nan 0.000 0.512 198 P HA 0.270 nan 4.420 nan 0.000 0.282 198 P C -1.011 176.052 177.300 -0.396 0.000 1.249 198 P CA -0.542 62.376 63.100 -0.303 0.000 0.806 198 P CB 1.893 33.238 31.700 -0.593 0.000 0.984 199 L N 4.301 125.259 121.223 -0.441 0.000 2.276 199 L HA 0.351 4.690 4.340 -0.001 0.000 0.286 199 L C -0.211 176.411 176.870 -0.413 0.000 1.024 199 L CA -0.370 54.130 54.840 -0.567 0.000 0.826 199 L CB 0.001 41.449 42.059 -1.019 0.000 1.211 199 L HN 0.351 nan 8.230 nan 0.000 0.422 200 H N 4.471 123.455 119.070 -0.143 0.000 2.552 200 H HA 0.398 4.953 4.556 -0.001 0.000 0.311 200 H C -0.801 174.687 175.328 0.266 0.000 1.071 200 H CA -0.563 55.539 56.048 0.091 0.000 1.307 200 H CB 1.108 30.872 29.762 0.004 0.000 1.416 200 H HN 0.584 nan 8.280 nan 0.000 0.464 201 c N 3.980 122.814 118.600 0.391 0.000 2.455 201 c HA 0.235 4.804 4.570 -0.001 0.000 0.320 201 c C 0.285 174.416 174.090 0.068 0.000 1.226 201 c CA -0.934 55.488 56.329 0.156 0.000 1.569 201 c CB 1.333 43.683 42.510 -0.267 0.000 2.200 201 c HN 0.640 nan 8.230 nan 0.000 0.491 202 L N 4.139 125.258 121.223 -0.174 0.000 2.278 202 L HA 0.697 5.036 4.340 -0.001 0.000 0.287 202 L C -0.568 176.177 176.870 -0.208 0.000 1.072 202 L CA 0.559 55.120 54.840 -0.465 0.000 0.819 202 L CB 0.459 42.129 42.059 -0.648 0.000 1.176 202 L HN 0.577 nan 8.230 nan 0.000 0.435 203 V N 4.580 124.418 119.914 -0.126 0.000 2.686 203 V HA 0.362 4.482 4.120 -0.001 0.000 0.306 203 V C 0.172 176.247 176.094 -0.033 0.000 1.065 203 V CA -1.069 61.197 62.300 -0.057 0.000 0.894 203 V CB 1.631 33.457 31.823 0.006 0.000 1.004 203 V HN 0.834 nan 8.190 nan 0.000 0.424 204 N N 3.300 121.981 118.700 -0.031 0.000 2.708 204 N HA -0.234 4.505 4.740 -0.001 0.000 0.251 204 N C 1.101 176.594 175.510 -0.028 0.000 1.017 204 N CA 0.867 53.904 53.050 -0.021 0.000 0.742 204 N CB -0.758 37.727 38.487 -0.004 0.000 0.943 204 N HN 1.570 nan 8.380 nan 0.000 0.539 205 G N -1.061 107.705 108.800 -0.057 0.000 2.176 205 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.253 205 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.253 205 G C -0.190 174.672 174.900 -0.063 0.000 0.979 205 G CA 0.548 45.612 45.100 -0.059 0.000 0.641 205 G HN 0.618 nan 8.290 nan 0.000 0.530 206 Q N -0.386 119.379 119.800 -0.058 0.000 2.337 206 Q HA 0.594 4.934 4.340 -0.001 0.000 0.270 206 Q C -0.886 175.115 176.000 0.002 0.000 1.043 206 Q CA -0.982 54.824 55.803 0.004 0.000 0.794 206 Q CB 1.276 30.042 28.738 0.046 0.000 1.281 206 Q HN 0.264 nan 8.270 nan 0.000 0.446 207 Y N 1.056 121.437 120.300 0.134 0.000 2.425 207 Y HA 0.405 4.954 4.550 -0.001 0.000 0.331 207 Y C 0.385 176.420 175.900 0.226 0.000 1.157 207 Y CA 0.401 58.631 58.100 0.218 0.000 1.372 207 Y CB 1.291 39.929 38.460 0.297 0.000 1.253 207 Y HN 0.651 nan 8.280 nan 0.000 0.536 208 A N 2.285 125.362 122.820 0.428 0.000 2.454 208 A HA 0.700 5.019 4.320 -0.001 0.000 0.302 208 A C -1.431 176.367 177.584 0.356 0.000 1.079 208 A CA -0.810 51.424 52.037 0.330 0.000 0.731 208 A CB 1.089 20.227 19.000 0.231 0.000 1.299 208 A HN 0.455 nan 8.150 nan 0.000 0.413 209 V N 3.314 123.334 119.914 0.176 0.000 2.338 209 V HA 0.145 4.264 4.120 -0.001 0.000 0.255 209 V C 0.855 176.949 176.094 -0.001 0.000 1.082 209 V CA 0.060 62.398 62.300 0.063 0.000 0.951 209 V CB -0.524 31.302 31.823 0.005 0.000 1.102 209 V HN 0.998 nan 8.190 nan 0.000 0.489 210 H N 3.094 122.123 119.070 -0.069 0.000 2.544 210 H HA 0.229 4.785 4.556 -0.001 0.000 0.269 210 H C 1.112 176.380 175.328 -0.100 0.000 0.970 210 H CA 0.696 56.702 56.048 -0.070 0.000 1.219 210 H CB 1.218 30.930 29.762 -0.082 0.000 1.421 210 H HN 0.680 nan 8.280 nan 0.000 0.555 211 G N 0.400 109.155 108.800 -0.075 0.000 2.612 211 G HA2 0.443 4.403 3.960 -0.001 0.000 0.298 211 G HA3 0.443 4.403 3.960 -0.001 0.000 0.298 211 G C -1.365 173.556 174.900 0.036 0.000 1.336 211 G CA -0.355 44.709 45.100 -0.059 0.000 0.953 211 G HN -0.019 nan 8.290 nan 0.000 0.482 212 V N 1.389 121.388 119.914 0.142 0.000 2.378 212 V HA 0.333 4.453 4.120 -0.001 0.000 0.288 212 V C 0.462 176.668 176.094 0.186 0.000 1.016 212 V CA -0.656 61.709 62.300 0.108 0.000 0.840 212 V CB 1.322 33.140 31.823 -0.007 0.000 0.994 212 V HN 0.827 nan 8.190 nan 0.000 0.431 213 T N 3.549 118.231 114.554 0.213 0.000 2.866 213 T HA 0.046 4.396 4.350 -0.001 0.000 0.293 213 T C 1.032 175.670 174.700 -0.104 0.000 1.005 213 T CA 0.896 62.951 62.100 -0.075 0.000 1.162 213 T CB 0.929 69.776 68.868 -0.035 0.000 0.968 213 T HN 0.827 nan 8.240 nan 0.000 0.530 214 S N 2.331 117.886 115.700 -0.242 0.000 2.979 214 S HA 0.464 4.933 4.470 -0.001 0.000 0.243 214 S C -0.180 174.484 174.600 0.106 0.000 1.036 214 S CA -0.390 57.822 58.200 0.020 0.000 0.846 214 S CB 0.231 63.452 63.200 0.034 0.000 0.806 214 S HN 0.685 nan 8.310 nan 0.000 0.568 215 F N 0.110 119.925 119.950 -0.225 0.000 2.713 215 F HA 0.725 5.251 4.527 -0.001 0.000 0.311 215 F C -0.127 175.586 175.800 -0.145 0.000 1.141 215 F CA -0.625 57.264 58.000 -0.185 0.000 0.939 215 F CB 1.158 40.041 39.000 -0.196 0.000 1.325 215 F HN 0.036 nan 8.300 nan 0.000 0.453 216 V N -0.200 119.860 119.914 0.243 0.000 5.259 216 V HA 0.579 4.698 4.120 -0.001 0.000 0.136 216 V C 1.000 177.443 176.094 0.581 0.000 0.888 216 V CA -0.220 62.281 62.300 0.335 0.000 1.412 216 V CB 0.318 32.240 31.823 0.165 0.000 2.358 216 V HN 0.824 nan 8.190 nan 0.000 0.398 217 R N -0.598 119.987 120.500 0.142 0.000 2.279 217 R HA 0.496 4.835 4.340 -0.001 0.000 0.195 217 R C 2.086 178.410 176.300 0.040 0.000 0.905 217 R CA 0.280 56.426 56.100 0.076 0.000 1.044 217 R CB 0.232 30.563 30.300 0.051 0.000 1.056 217 R HN 0.491 nan 8.270 nan 0.000 0.535 218 L N -0.160 121.073 121.223 0.017 0.000 2.240 218 L HA 0.108 4.447 4.340 -0.001 0.000 0.211 218 L C 0.711 177.583 176.870 0.003 0.000 1.106 218 L CA 0.718 55.553 54.840 -0.007 0.000 0.793 218 L CB 0.242 42.274 42.059 -0.045 0.000 0.927 218 L HN 0.324 nan 8.230 nan 0.000 0.446 219 G N -3.175 105.638 108.800 0.020 0.000 2.321 219 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.298 219 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.298 219 G C -0.664 174.263 174.900 0.046 0.000 1.385 219 G CA -0.472 44.645 45.100 0.028 0.000 0.856 219 G HN -0.183 nan 8.290 nan 0.000 0.584 220 c N 0.275 118.904 118.600 0.048 0.000 2.507 220 c HA 0.535 5.105 4.570 -0.001 0.000 0.301 220 c C 0.586 174.705 174.090 0.048 0.000 1.351 220 c CA 0.331 56.695 56.329 0.058 0.000 1.650 220 c CB -2.405 40.138 42.510 0.055 0.000 1.676 220 c HN 0.999 nan 8.230 nan 0.000 0.594 221 V N -0.368 119.535 119.914 -0.018 0.000 2.387 221 V HA -0.025 4.094 4.120 -0.001 0.000 0.265 221 V C -0.025 176.012 176.094 -0.094 0.000 1.851 221 V CA -0.568 61.694 62.300 -0.064 0.000 0.746 221 V CB -0.496 31.272 31.823 -0.093 0.000 1.289 221 V HN 0.330 nan 8.190 nan 0.000 0.512 222 T N 6.365 120.858 114.554 -0.101 0.000 2.908 222 T HA 0.326 4.675 4.350 -0.001 0.000 0.301 222 T C 1.023 175.585 174.700 -0.229 0.000 1.019 222 T CA 0.843 62.869 62.100 -0.124 0.000 1.152 222 T CB 0.151 68.954 68.868 -0.107 0.000 0.966 222 T HN 0.866 nan 8.240 nan 0.000 0.540 223 R N 0.112 120.448 120.500 -0.273 0.000 3.963 223 R HA -0.126 4.213 4.340 -0.001 0.000 0.394 223 R C -0.415 175.611 176.300 -0.458 0.000 1.131 223 R CA 0.788 56.544 56.100 -0.574 0.000 1.059 223 R CB -0.884 28.892 30.300 -0.873 0.000 1.614 223 R HN 0.458 nan 8.270 nan 0.000 0.546 224 K N 0.865 121.087 120.400 -0.297 0.000 2.682 224 K HA 0.274 4.593 4.320 -0.001 0.000 0.189 224 K C -2.364 174.311 176.600 0.123 0.000 1.062 224 K CA -1.617 54.447 56.287 -0.371 0.000 0.997 224 K CB 1.533 33.701 32.500 -0.553 0.000 1.405 224 K HN 0.063 nan 8.250 nan 0.000 0.588 225 P HA -0.009 nan 4.420 nan 0.000 0.270 225 P C -0.133 177.371 177.300 0.340 0.000 1.223 225 P CA -0.027 63.265 63.100 0.319 0.000 0.785 225 P CB 0.418 32.304 31.700 0.311 0.000 0.923 226 T N 0.816 115.449 114.554 0.131 0.000 2.940 226 T HA 0.197 4.547 4.350 -0.001 0.000 0.309 226 T C 0.303 174.771 174.700 -0.387 0.000 1.056 226 T CA -0.030 61.984 62.100 -0.144 0.000 1.137 226 T CB 0.053 68.800 68.868 -0.203 0.000 0.976 226 T HN 0.111 nan 8.240 nan 0.000 0.547 227 V N 3.905 123.307 119.914 -0.854 0.000 2.513 227 V HA 0.604 4.723 4.120 -0.001 0.000 0.299 227 V C -0.636 174.849 176.094 -1.014 0.000 1.035 227 V CA -0.808 60.909 62.300 -0.972 0.000 0.889 227 V CB 1.101 31.872 31.823 -1.754 0.000 0.988 227 V HN 0.756 nan 8.190 nan 0.000 0.440 228 F N 0.486 120.235 119.950 -0.334 0.000 2.563 228 F HA 0.484 5.011 4.527 -0.001 0.000 0.316 228 F C 0.756 176.474 175.800 -0.136 0.000 1.076 228 F CA -0.816 57.069 58.000 -0.191 0.000 0.921 228 F CB 1.834 40.759 39.000 -0.126 0.000 1.209 228 F HN 0.318 nan 8.300 nan 0.000 0.462 229 T N 1.898 116.493 114.554 0.068 0.000 2.888 229 T HA 0.065 4.414 4.350 -0.001 0.000 0.301 229 T C 0.249 175.008 174.700 0.098 0.000 1.001 229 T CA -0.220 61.900 62.100 0.033 0.000 1.147 229 T CB 0.136 68.939 68.868 -0.108 0.000 0.931 229 T HN 0.465 nan 8.240 nan 0.000 0.541 230 R N 3.811 124.398 120.500 0.145 0.000 2.309 230 R HA 0.188 4.527 4.340 -0.001 0.000 0.331 230 R C 1.067 177.492 176.300 0.209 0.000 1.116 230 R CA -0.280 55.904 56.100 0.140 0.000 0.970 230 R CB -0.156 30.201 30.300 0.095 0.000 1.024 230 R HN 0.529 nan 8.270 nan 0.000 0.472 231 V N 3.040 123.030 119.914 0.127 0.000 2.324 231 V HA -0.315 3.804 4.120 -0.001 0.000 0.250 231 V C 2.165 178.340 176.094 0.134 0.000 1.060 231 V CA 2.390 64.769 62.300 0.131 0.000 1.042 231 V CB -0.495 31.343 31.823 0.024 0.000 0.650 231 V HN 0.946 nan 8.190 nan 0.000 0.450 232 S N 0.644 116.366 115.700 0.035 0.000 2.507 232 S HA -0.004 4.465 4.470 -0.001 0.000 0.235 232 S C 1.786 176.383 174.600 -0.006 0.000 0.988 232 S CA 1.015 59.212 58.200 -0.005 0.000 0.944 232 S CB -0.311 62.864 63.200 -0.042 0.000 0.762 232 S HN 0.594 nan 8.310 nan 0.000 0.526 233 A N -0.216 122.599 122.820 -0.008 0.000 2.169 233 A HA 0.345 4.664 4.320 -0.001 0.000 0.212 233 A C 1.045 178.385 177.584 -0.407 0.000 1.153 233 A CA 0.217 52.115 52.037 -0.232 0.000 0.756 233 A CB -0.413 18.370 19.000 -0.361 0.000 0.813 233 A HN 0.646 nan 8.150 nan 0.000 0.471 234 Y N -1.167 119.170 120.300 0.061 0.000 2.641 234 Y HA 0.255 4.804 4.550 -0.001 0.000 0.248 234 Y C 1.529 177.545 175.900 0.195 0.000 1.170 234 Y CA -0.855 57.344 58.100 0.166 0.000 1.201 234 Y CB 0.367 38.942 38.460 0.192 0.000 1.232 234 Y HN 0.122 nan 8.280 nan 0.000 0.537 235 I N -0.551 120.125 120.570 0.177 0.000 2.163 235 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 235 I C 2.123 178.294 176.117 0.090 0.000 1.085 235 I CA 1.432 62.797 61.300 0.107 0.000 1.347 235 I CB -1.199 36.823 38.000 0.037 0.000 1.044 235 I HN 0.130 nan 8.210 nan 0.000 0.408 236 S N -0.231 115.522 115.700 0.088 0.000 2.368 236 S HA -0.237 4.233 4.470 -0.001 0.000 0.225 236 S C 1.699 176.353 174.600 0.090 0.000 1.030 236 S CA 1.391 59.628 58.200 0.060 0.000 0.999 236 S CB -0.515 62.714 63.200 0.049 0.000 0.844 236 S HN 0.606 nan 8.310 nan 0.000 0.459 237 W N 2.215 123.536 121.300 0.035 0.000 2.335 237 W HA -0.108 4.551 4.660 -0.001 0.000 0.311 237 W C 1.688 178.207 176.519 0.000 0.000 1.213 237 W CA 1.134 58.511 57.345 0.054 0.000 1.274 237 W CB -0.547 29.048 29.460 0.225 0.000 1.148 237 W HN 0.199 nan 8.180 nan 0.000 0.498 238 I N 1.107 121.683 120.570 0.010 0.000 2.163 238 I HA -0.410 3.760 4.170 -0.001 0.000 0.243 238 I C 2.207 178.077 176.117 -0.411 0.000 1.085 238 I CA 1.754 62.874 61.300 -0.300 0.000 1.347 238 I CB -0.808 37.171 38.000 -0.036 0.000 1.044 238 I HN 0.043 nan 8.210 nan 0.000 0.408 239 N N 0.939 119.498 118.700 -0.235 0.000 2.120 239 N HA -0.163 4.577 4.740 -0.001 0.000 0.188 239 N C 1.583 176.927 175.510 -0.276 0.000 1.024 239 N CA 1.219 54.132 53.050 -0.228 0.000 0.852 239 N CB -0.658 37.755 38.487 -0.124 0.000 1.003 239 N HN 0.347 nan 8.380 nan 0.000 0.424 240 N N 0.600 119.135 118.700 -0.274 0.000 2.120 240 N HA -0.078 4.662 4.740 -0.001 0.000 0.188 240 N C 1.860 177.157 175.510 -0.356 0.000 1.024 240 N CA 0.559 53.454 53.050 -0.259 0.000 0.852 240 N CB -0.502 37.863 38.487 -0.202 0.000 1.003 240 N HN 0.045 nan 8.380 nan 0.000 0.424 241 V N 1.550 121.112 119.914 -0.587 0.000 2.307 241 V HA -0.142 3.977 4.120 -0.001 0.000 0.245 241 V C 2.252 178.001 176.094 -0.576 0.000 1.045 241 V CA 1.154 63.079 62.300 -0.625 0.000 1.024 241 V CB -0.355 30.891 31.823 -0.961 0.000 0.651 241 V HN 0.215 nan 8.190 nan 0.000 0.449 242 I N 0.464 120.595 120.570 -0.731 0.000 2.252 242 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 242 I C 2.611 178.563 176.117 -0.275 0.000 1.102 242 I CA 1.433 62.282 61.300 -0.751 0.000 1.385 242 I CB -0.532 36.974 38.000 -0.823 0.000 1.064 242 I HN 0.281 nan 8.210 nan 0.000 0.414 243 A N 0.369 123.053 122.820 -0.225 0.000 2.019 243 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 243 A C 2.292 179.837 177.584 -0.065 0.000 1.164 243 A CA 1.938 53.908 52.037 -0.112 0.000 0.644 243 A CB -0.547 18.387 19.000 -0.110 0.000 0.805 243 A HN 0.521 nan 8.150 nan 0.000 0.449 244 S N -1.261 114.388 115.700 -0.085 0.000 2.577 244 S HA 0.215 4.684 4.470 -0.001 0.000 0.219 244 S C 0.412 175.025 174.600 0.021 0.000 0.962 244 S CA -0.580 57.598 58.200 -0.037 0.000 0.921 244 S CB -0.076 63.088 63.200 -0.059 0.000 0.789 244 S HN 0.458 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.748 118.700 0.079 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.175 53.050 0.208 0.000 0.885 245 N CB 0.000 38.722 38.487 0.392 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667