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 1e37_1_B 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 0.000 176.120 176.094 0.043 0.000 1.182 16 V CA 0.000 62.323 62.300 0.039 0.000 1.235 16 V CB 0.000 31.832 31.823 0.016 0.000 1.184 17 V N 3.153 123.096 119.914 0.047 0.000 2.567 17 V HA 0.722 4.842 4.120 -0.001 0.000 0.289 17 V C 1.328 177.451 176.094 0.048 0.000 1.049 17 V CA 0.899 63.226 62.300 0.045 0.000 0.969 17 V CB 1.234 33.083 31.823 0.043 0.000 0.995 17 V HN 1.655 nan 8.190 nan 0.000 0.471 18 G N 3.317 112.145 108.800 0.047 0.000 2.176 18 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.252 18 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.252 18 G C 0.457 175.396 174.900 0.065 0.000 1.024 18 G CA 0.145 45.276 45.100 0.052 0.000 0.755 18 G HN 1.324 nan 8.290 nan 0.000 0.507 19 G N -1.158 107.679 108.800 0.061 0.000 2.537 19 G HA2 0.884 4.844 3.960 -0.001 0.000 0.297 19 G HA3 0.884 4.844 3.960 -0.001 0.000 0.297 19 G C 0.200 175.145 174.900 0.074 0.000 1.310 19 G CA 0.531 45.676 45.100 0.075 0.000 1.027 19 G HN 1.342 nan 8.290 nan 0.000 0.505 20 T N -2.624 111.981 114.554 0.086 0.000 2.916 20 T HA 0.544 4.894 4.350 -0.001 0.000 0.292 20 T C -0.462 174.279 174.700 0.069 0.000 1.055 20 T CA -0.733 61.414 62.100 0.078 0.000 1.009 20 T CB 2.260 71.183 68.868 0.092 0.000 1.118 20 T HN 0.588 nan 8.240 nan 0.000 0.497 21 E N 0.953 121.192 120.200 0.066 0.000 2.324 21 E HA 0.449 4.798 4.350 -0.001 0.000 0.271 21 E C 0.221 176.888 176.600 0.111 0.000 1.028 21 E CA -0.734 55.713 56.400 0.078 0.000 0.890 21 E CB 0.499 30.257 29.700 0.097 0.000 1.004 21 E HN 0.863 nan 8.360 nan 0.000 0.431 22 A N 4.801 127.707 122.820 0.143 0.000 2.407 22 A HA 0.105 4.425 4.320 -0.001 0.000 0.248 22 A C -0.116 177.561 177.584 0.155 0.000 1.082 22 A CA -0.629 51.517 52.037 0.181 0.000 0.785 22 A CB 0.510 19.688 19.000 0.297 0.000 1.020 22 A HN 0.697 nan 8.150 nan 0.000 0.489 23 Q N 0.949 120.750 119.800 0.001 0.000 2.373 23 Q HA 0.105 4.445 4.340 -0.001 0.000 0.255 23 Q C 1.109 177.043 176.000 -0.110 0.000 0.980 23 Q CA -0.159 55.596 55.803 -0.081 0.000 0.882 23 Q CB 0.393 29.044 28.738 -0.146 0.000 1.249 23 Q HN 0.859 nan 8.270 nan 0.000 0.438 24 R N 1.921 122.286 120.500 -0.224 0.000 2.133 24 R HA -0.213 4.126 4.340 -0.001 0.000 0.247 24 R C 0.493 176.806 176.300 0.021 0.000 1.151 24 R CA 2.050 58.017 56.100 -0.222 0.000 0.971 24 R CB 0.152 30.332 30.300 -0.200 0.000 0.866 24 R HN 0.737 nan 8.270 nan 0.000 0.447 25 N N -0.833 117.826 118.700 -0.068 0.000 2.328 25 N HA -0.006 4.733 4.740 -0.001 0.000 0.247 25 N C 0.342 175.690 175.510 -0.271 0.000 1.165 25 N CA 0.311 53.279 53.050 -0.136 0.000 0.873 25 N CB 0.838 39.172 38.487 -0.254 0.000 1.125 25 N HN 0.140 nan 8.380 nan 0.000 0.513 26 S N -1.355 114.115 115.700 -0.382 0.000 2.425 26 S HA 0.063 4.532 4.470 -0.001 0.000 0.225 26 S C 0.110 174.117 174.600 -0.988 0.000 1.024 26 S CA -0.047 57.653 58.200 -0.834 0.000 0.951 26 S CB -0.566 61.984 63.200 -1.083 0.000 0.796 26 S HN 0.458 nan 8.310 nan 0.000 0.498 27 W N 2.483 123.675 121.300 -0.179 0.000 1.890 27 W HA 0.458 5.117 4.660 -0.001 0.000 0.293 27 W C -2.360 174.139 176.519 -0.033 0.000 0.895 27 W CA -1.803 55.426 57.345 -0.192 0.000 1.968 27 W CB 1.046 30.355 29.460 -0.252 0.000 2.198 27 W HN 0.117 nan 8.180 nan 0.000 0.401 28 P HA -0.129 nan 4.420 nan 0.000 0.237 28 P C 1.333 178.731 177.300 0.162 0.000 1.178 28 P CA 1.300 64.476 63.100 0.127 0.000 0.766 28 P CB 0.317 32.039 31.700 0.036 0.000 0.876 29 S N -1.951 113.872 115.700 0.205 0.000 2.548 29 S HA 0.020 4.490 4.470 -0.001 0.000 0.215 29 S C 1.074 175.803 174.600 0.215 0.000 0.976 29 S CA -0.316 58.002 58.200 0.197 0.000 0.908 29 S CB -0.651 62.673 63.200 0.207 0.000 0.781 29 S HN 0.046 nan 8.310 nan 0.000 0.519 30 Q N 1.983 121.938 119.800 0.258 0.000 2.311 30 Q HA 0.469 4.809 4.340 -0.001 0.000 0.272 30 Q C -0.377 175.789 176.000 0.278 0.000 1.012 30 Q CA -0.242 55.706 55.803 0.240 0.000 0.891 30 Q CB 0.323 29.176 28.738 0.191 0.000 1.201 30 Q HN 0.617 nan 8.270 nan 0.000 0.391 31 I N -0.109 120.630 120.570 0.281 0.000 2.957 31 I HA 0.692 4.862 4.170 -0.001 0.000 0.310 31 I C -0.722 175.624 176.117 0.382 0.000 1.063 31 I CA -0.790 60.676 61.300 0.277 0.000 1.033 31 I CB 2.361 40.448 38.000 0.144 0.000 1.230 31 I HN 0.458 nan 8.210 nan 0.000 0.447 32 S N 3.492 119.314 115.700 0.203 0.000 2.433 32 S HA 0.695 5.165 4.470 -0.001 0.000 0.310 32 S C -0.926 173.682 174.600 0.014 0.000 1.097 32 S CA -0.578 57.697 58.200 0.125 0.000 1.103 32 S CB 0.636 63.695 63.200 -0.235 0.000 0.992 32 S HN 0.758 nan 8.310 nan 0.000 0.469 33 L N 5.650 126.852 121.223 -0.035 0.000 2.272 33 L HA 0.575 4.915 4.340 -0.001 0.000 0.289 33 L C -0.522 176.304 176.870 -0.074 0.000 1.032 33 L CA 0.341 55.155 54.840 -0.044 0.000 0.810 33 L CB 1.153 43.194 42.059 -0.030 0.000 1.205 33 L HN 0.763 nan 8.230 nan 0.000 0.422 34 Q N 4.099 123.914 119.800 0.024 0.000 2.387 34 Q HA 0.486 4.825 4.340 -0.001 0.000 0.273 34 Q C -1.586 174.618 176.000 0.340 0.000 1.089 34 Q CA -0.750 55.120 55.803 0.112 0.000 0.824 34 Q CB 2.588 31.384 28.738 0.098 0.000 1.367 34 Q HN 0.689 nan 8.270 nan 0.000 0.443 35 Y N -2.467 117.996 120.300 0.271 0.000 2.686 35 Y HA 0.456 5.005 4.550 -0.001 0.000 0.330 35 Y C 1.001 176.943 175.900 0.070 0.000 1.082 35 Y CA -1.231 57.005 58.100 0.227 0.000 1.158 35 Y CB 0.842 39.352 38.460 0.082 0.000 1.333 35 Y HN 0.576 nan 8.280 nan 0.000 0.519 36 S N 0.341 115.957 115.700 -0.140 0.000 2.626 36 S HA -0.049 4.421 4.470 -0.001 0.000 0.262 36 S C 0.277 174.787 174.600 -0.149 0.000 0.974 36 S CA 0.931 59.052 58.200 -0.131 0.000 0.971 36 S CB -1.500 61.657 63.200 -0.073 0.000 0.752 36 S HN 0.870 nan 8.310 nan 0.000 0.541 37 S N -1.335 114.233 115.700 -0.220 0.000 2.851 37 S HA 0.784 5.253 4.470 -0.001 0.000 0.313 37 S C -1.443 172.930 174.600 -0.377 0.000 1.163 37 S CA -1.085 57.009 58.200 -0.177 0.000 0.850 37 S CB 0.609 63.774 63.200 -0.059 0.000 1.245 37 S HN 0.390 nan 8.310 nan 0.000 0.558 38 W N -0.059 121.162 121.300 -0.132 0.000 2.761 38 W HA 0.786 5.447 4.660 0.001 0.000 0.340 38 W C -0.303 176.070 176.519 -0.244 0.000 1.072 38 W CA -0.506 56.731 57.345 -0.181 0.000 1.215 38 W CB 2.279 31.668 29.460 -0.117 0.000 1.420 38 W HN 0.974 nan 8.180 nan 0.000 0.519 39 A N 1.604 124.302 122.820 -0.204 0.000 2.356 39 A HA 0.476 4.795 4.320 -0.001 0.000 0.310 39 A C -1.445 176.035 177.584 -0.174 0.000 1.075 39 A CA -0.817 51.050 52.037 -0.283 0.000 0.746 39 A CB 0.566 19.205 19.000 -0.601 0.000 1.221 39 A HN 0.760 nan 8.150 nan 0.000 0.443 40 H N 1.103 120.113 119.070 -0.101 0.000 2.928 40 H HA 0.337 4.892 4.556 -0.001 0.000 0.338 40 H C 0.982 176.366 175.328 0.094 0.000 1.047 40 H CA 1.873 57.903 56.048 -0.029 0.000 1.435 40 H CB 1.103 30.818 29.762 -0.078 0.000 1.428 40 H HN 0.591 nan 8.280 nan 0.000 0.590 41 T N 2.823 117.185 114.554 -0.321 0.000 2.964 41 T HA 0.253 4.603 4.350 -0.001 0.000 0.250 41 T C -0.440 174.140 174.700 -0.200 0.000 0.982 41 T CA 0.484 62.559 62.100 -0.041 0.000 0.959 41 T CB 0.153 69.160 68.868 0.231 0.000 1.141 41 T HN 0.609 nan 8.240 nan 0.000 0.494 42 c N -0.177 118.140 118.600 -0.472 0.000 3.306 42 c HA 0.753 5.323 4.570 -0.001 0.000 0.335 42 c C 0.797 174.863 174.090 -0.040 0.000 1.382 42 c CA -0.948 55.294 56.329 -0.145 0.000 1.254 42 c CB 1.177 43.640 42.510 -0.077 0.000 1.555 42 c HN 0.551 nan 8.230 nan 0.000 0.463 43 G N -0.174 108.721 108.800 0.158 0.000 2.532 43 G HA2 0.791 4.750 3.960 -0.001 0.000 0.291 43 G HA3 0.791 4.750 3.960 -0.001 0.000 0.291 43 G C -0.158 174.813 174.900 0.118 0.000 1.349 43 G CA 0.253 45.500 45.100 0.245 0.000 1.038 43 G HN 1.490 nan 8.290 nan 0.000 0.518 44 G N -2.619 106.261 108.800 0.134 0.000 2.495 44 G HA2 0.526 4.486 3.960 -0.001 0.000 0.294 44 G HA3 0.526 4.486 3.960 -0.001 0.000 0.294 44 G C -1.440 173.521 174.900 0.102 0.000 1.397 44 G CA -0.355 44.795 45.100 0.084 0.000 0.790 44 G HN 0.701 nan 8.290 nan 0.000 0.486 45 T N 0.632 115.238 114.554 0.087 0.000 2.841 45 T HA 0.471 4.820 4.350 -0.001 0.000 0.285 45 T C -0.576 174.189 174.700 0.108 0.000 0.991 45 T CA -0.351 61.809 62.100 0.099 0.000 0.966 45 T CB 1.667 70.576 68.868 0.069 0.000 0.962 45 T HN 0.595 nan 8.240 nan 0.000 0.438 46 L N 5.465 126.759 121.223 0.120 0.000 2.418 46 L HA 0.415 4.754 4.340 -0.001 0.000 0.274 46 L C 0.790 177.728 176.870 0.114 0.000 1.135 46 L CA 0.334 55.243 54.840 0.115 0.000 0.870 46 L CB -0.051 42.071 42.059 0.106 0.000 1.154 46 L HN 0.790 nan 8.230 nan 0.000 0.462 47 I N 0.641 121.285 120.570 0.124 0.000 4.323 47 I HA 0.430 4.600 4.170 -0.001 0.000 0.328 47 I C 0.404 176.583 176.117 0.104 0.000 1.310 47 I CA -0.251 61.108 61.300 0.099 0.000 1.186 47 I CB 0.054 38.096 38.000 0.069 0.000 1.130 47 I HN 0.384 nan 8.210 nan 0.000 0.411 48 R N 1.154 121.750 120.500 0.160 0.000 2.836 48 R HA 0.395 4.735 4.340 -0.001 0.000 0.269 48 R C 0.139 176.526 176.300 0.145 0.000 1.010 48 R CA -0.620 55.582 56.100 0.171 0.000 0.930 48 R CB 1.122 31.592 30.300 0.283 0.000 1.218 48 R HN 0.070 nan 8.270 nan 0.000 0.473 49 Q N 0.800 120.662 119.800 0.104 0.000 2.297 49 Q HA -0.151 4.188 4.340 -0.001 0.000 0.208 49 Q C 0.563 176.583 176.000 0.033 0.000 0.981 49 Q CA 1.661 57.501 55.803 0.061 0.000 0.876 49 Q CB 0.133 28.895 28.738 0.041 0.000 0.921 49 Q HN 0.422 nan 8.270 nan 0.000 0.446 50 N N -1.904 116.814 118.700 0.030 0.000 2.291 50 N HA 0.040 4.779 4.740 -0.001 0.000 0.244 50 N C -1.342 174.031 175.510 -0.229 0.000 1.216 50 N CA -0.134 52.845 53.050 -0.118 0.000 0.879 50 N CB 0.000 38.364 38.487 -0.206 0.000 1.167 50 N HN 0.056 nan 8.380 nan 0.000 0.515 51 W N 0.534 121.831 121.300 -0.006 0.000 2.998 51 W HA 0.568 5.228 4.660 -0.001 0.000 0.335 51 W C -0.729 175.792 176.519 0.003 0.000 1.110 51 W CA -1.028 56.311 57.345 -0.009 0.000 1.230 51 W CB 1.941 31.388 29.460 -0.023 0.000 1.405 51 W HN -0.099 nan 8.180 nan 0.000 0.493 52 V N 3.605 123.689 119.914 0.283 0.000 2.735 52 V HA 0.679 4.799 4.120 -0.001 0.000 0.310 52 V C -0.877 175.323 176.094 0.177 0.000 1.061 52 V CA -1.253 61.155 62.300 0.180 0.000 0.913 52 V CB 1.728 33.617 31.823 0.111 0.000 1.005 52 V HN 0.658 nan 8.190 nan 0.000 0.428 53 M N 5.399 125.073 119.600 0.125 0.000 2.209 53 M HA 0.670 5.150 4.480 -0.001 0.000 0.355 53 M C -0.288 176.045 176.300 0.054 0.000 1.171 53 M CA 0.334 55.691 55.300 0.096 0.000 1.069 53 M CB 1.294 33.939 32.600 0.075 0.000 1.622 53 M HN 1.096 nan 8.290 nan 0.000 0.459 54 T N 2.708 117.274 114.554 0.020 0.000 2.647 54 T HA 0.792 5.141 4.350 -0.001 0.000 0.295 54 T C -1.543 173.078 174.700 -0.133 0.000 1.126 54 T CA -0.416 61.658 62.100 -0.044 0.000 1.040 54 T CB 1.320 70.165 68.868 -0.039 0.000 1.472 54 T HN 0.825 nan 8.240 nan 0.000 0.500 55 A N 0.456 123.128 122.820 -0.247 0.000 2.316 55 A HA 0.732 5.052 4.320 -0.001 0.000 0.284 55 A C 1.498 178.791 177.584 -0.485 0.000 1.115 55 A CA 0.244 52.036 52.037 -0.408 0.000 0.812 55 A CB 0.277 18.899 19.000 -0.629 0.000 1.064 55 A HN 1.227 nan 8.150 nan 0.000 0.489 56 A N 0.836 123.274 122.820 -0.636 0.000 1.972 56 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 56 A C 1.783 178.950 177.584 -0.695 0.000 1.169 56 A CA 1.789 53.364 52.037 -0.771 0.000 0.635 56 A CB -1.040 17.136 19.000 -1.373 0.000 0.810 56 A HN 1.078 nan 8.150 nan 0.000 0.446 57 H N -1.954 116.721 119.070 -0.659 0.000 2.457 57 H HA -0.092 4.463 4.556 -0.001 0.000 0.294 57 H C 1.854 177.151 175.328 -0.052 0.000 1.064 57 H CA 1.415 57.359 56.048 -0.173 0.000 1.330 57 H CB -0.721 29.033 29.762 -0.013 0.000 1.395 57 H HN 0.414 nan 8.280 nan 0.000 0.541 58 c N 1.644 120.037 118.600 -0.345 0.000 2.432 58 c HA -0.012 4.558 4.570 -0.001 0.000 0.282 58 c C 2.290 176.344 174.090 -0.060 0.000 1.388 58 c CA 0.845 57.069 56.329 -0.175 0.000 1.777 58 c CB -0.684 41.677 42.510 -0.248 0.000 1.882 58 c HN 0.676 nan 8.230 nan 0.000 0.520 59 V N -3.217 116.661 119.914 -0.060 0.000 3.006 59 V HA 0.301 4.421 4.120 -0.001 0.000 0.357 59 V C 0.735 176.857 176.094 0.048 0.000 1.377 59 V CA 0.358 62.656 62.300 -0.003 0.000 1.198 59 V CB -0.523 31.299 31.823 -0.002 0.000 1.216 59 V HN 0.165 nan 8.190 nan 0.000 0.520 60 D N 1.955 122.409 120.400 0.088 0.000 2.183 60 D HA 0.001 4.640 4.640 -0.001 0.000 0.203 60 D C 1.108 177.459 176.300 0.084 0.000 0.969 60 D CA 0.854 54.944 54.000 0.151 0.000 0.842 60 D CB 0.180 41.121 40.800 0.235 0.000 0.957 60 D HN 0.558 nan 8.370 nan 0.000 0.484 61 R N 1.358 121.878 120.500 0.033 0.000 2.441 61 R HA 0.188 4.528 4.340 -0.001 0.000 0.284 61 R C 0.341 176.638 176.300 -0.004 0.000 1.070 61 R CA -0.139 55.956 56.100 -0.008 0.000 1.047 61 R CB 0.703 30.957 30.300 -0.077 0.000 1.016 61 R HN -0.043 nan 8.270 nan 0.000 0.477 62 E N 3.958 124.157 120.200 -0.001 0.000 1.972 62 E HA 0.054 4.404 4.350 -0.001 0.000 0.292 62 E C -0.189 176.411 176.600 -0.000 0.000 1.193 62 E CA 0.163 56.569 56.400 0.010 0.000 1.228 62 E CB -0.096 29.613 29.700 0.014 0.000 1.167 62 E HN 0.360 nan 8.360 nan 0.000 0.479 63 L N 0.059 121.283 121.223 0.002 0.000 2.298 63 L HA 0.433 4.772 4.340 -0.001 0.000 0.268 63 L C 0.843 177.754 176.870 0.067 0.000 1.010 63 L CA -0.864 53.984 54.840 0.013 0.000 0.812 63 L CB 1.407 43.447 42.059 -0.031 0.000 1.331 63 L HN 0.042 nan 8.230 nan 0.000 0.450 64 T N 0.204 114.817 114.554 0.098 0.000 2.862 64 T HA 0.665 5.015 4.350 -0.001 0.000 0.276 64 T C -0.503 174.364 174.700 0.278 0.000 0.974 64 T CA -0.518 61.667 62.100 0.142 0.000 0.966 64 T CB 1.236 70.154 68.868 0.084 0.000 1.072 64 T HN 0.705 nan 8.240 nan 0.000 0.538 65 R N -1.438 119.134 120.500 0.119 0.000 2.765 65 R HA 0.626 4.966 4.340 -0.001 0.000 0.277 65 R C -2.461 173.778 176.300 -0.102 0.000 1.028 65 R CA -0.886 55.133 56.100 -0.135 0.000 0.860 65 R CB 0.510 30.453 30.300 -0.594 0.000 1.270 65 R HN 0.393 nan 8.270 nan 0.000 0.484 66 V N 1.537 121.381 119.914 -0.116 0.000 2.628 66 V HA 0.570 4.690 4.120 -0.001 0.000 0.306 66 V C -0.714 175.299 176.094 -0.135 0.000 1.045 66 V CA -0.717 61.532 62.300 -0.085 0.000 0.905 66 V CB 2.071 33.867 31.823 -0.045 0.000 0.997 66 V HN 0.542 nan 8.190 nan 0.000 0.436 67 V N 5.389 125.218 119.914 -0.142 0.000 2.409 67 V HA 0.577 4.697 4.120 -0.001 0.000 0.291 67 V C -0.168 175.834 176.094 -0.153 0.000 1.020 67 V CA -0.601 61.543 62.300 -0.260 0.000 0.848 67 V CB 1.764 33.385 31.823 -0.335 0.000 0.990 67 V HN 0.734 nan 8.190 nan 0.000 0.430 68 V N 1.527 121.344 119.914 -0.163 0.000 2.881 68 V HA 1.005 5.125 4.120 -0.001 0.000 0.316 68 V C 0.968 177.036 176.094 -0.042 0.000 1.070 68 V CA 0.057 62.336 62.300 -0.035 0.000 0.976 68 V CB 1.196 33.015 31.823 -0.006 0.000 1.038 68 V HN 1.569 nan 8.190 nan 0.000 0.446 69 G N 1.038 109.881 108.800 0.071 0.000 2.179 69 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.257 69 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.257 69 G C -0.028 174.906 174.900 0.057 0.000 1.010 69 G CA 0.685 45.836 45.100 0.085 0.000 0.736 69 G HN 1.392 nan 8.290 nan 0.000 0.513 70 E N -0.985 119.294 120.200 0.132 0.000 2.277 70 E HA 0.673 5.023 4.350 -0.001 0.000 0.274 70 E C 0.759 177.631 176.600 0.454 0.000 1.022 70 E CA -0.569 55.929 56.400 0.163 0.000 0.853 70 E CB 0.872 30.562 29.700 -0.017 0.000 1.086 70 E HN 0.416 nan 8.360 nan 0.000 0.397 71 H N 2.305 121.546 119.070 0.286 0.000 2.089 71 H HA 0.328 4.884 4.556 -0.001 0.000 0.206 71 H C -0.576 175.001 175.328 0.415 0.000 0.872 71 H CA -0.053 56.211 56.048 0.358 0.000 0.979 71 H CB 0.488 30.350 29.762 0.168 0.000 1.266 71 H HN 0.386 nan 8.280 nan 0.000 0.389 72 N N 1.403 120.208 118.700 0.174 0.000 2.476 72 N HA 0.114 4.854 4.740 -0.001 0.000 0.257 72 N C 0.502 176.005 175.510 -0.012 0.000 0.970 72 N CA -0.079 53.021 53.050 0.083 0.000 0.938 72 N CB 1.200 39.754 38.487 0.111 0.000 1.144 72 N HN 0.405 nan 8.380 nan 0.000 0.500 73 L N 2.970 124.115 121.223 -0.130 0.000 2.275 73 L HA -0.066 4.273 4.340 -0.001 0.000 0.215 73 L C 0.677 177.492 176.870 -0.092 0.000 1.119 73 L CA 1.050 55.749 54.840 -0.235 0.000 0.790 73 L CB -0.088 41.757 42.059 -0.357 0.000 0.919 73 L HN 0.491 nan 8.230 nan 0.000 0.443 74 N N -0.606 118.071 118.700 -0.039 0.000 2.235 74 N HA 0.038 4.778 4.740 -0.001 0.000 0.209 74 N C -0.218 175.296 175.510 0.007 0.000 1.122 74 N CA -0.155 52.888 53.050 -0.011 0.000 0.845 74 N CB 0.476 38.962 38.487 -0.001 0.000 1.004 74 N HN 0.397 nan 8.380 nan 0.000 0.499 75 Q N -0.978 118.831 119.800 0.016 0.000 2.522 75 Q HA 0.260 4.599 4.340 -0.001 0.000 0.285 75 Q C -1.711 174.310 176.000 0.035 0.000 0.982 75 Q CA -1.029 54.790 55.803 0.026 0.000 0.805 75 Q CB 0.770 29.526 28.738 0.030 0.000 1.457 75 Q HN -0.075 nan 8.270 nan 0.000 0.394 76 N N 0.710 119.429 118.700 0.031 0.000 2.475 76 N HA 0.096 4.835 4.740 -0.001 0.000 0.267 76 N C -0.506 175.018 175.510 0.022 0.000 1.169 76 N CA 0.435 53.505 53.050 0.034 0.000 0.947 76 N CB 0.622 39.125 38.487 0.026 0.000 1.061 76 N HN 0.671 nan 8.380 nan 0.000 0.466 77 N N 2.000 120.706 118.700 0.010 0.000 2.322 77 N HA 0.189 4.928 4.740 -0.001 0.000 0.181 77 N C 0.606 176.069 175.510 -0.078 0.000 1.088 77 N CA 0.459 53.498 53.050 -0.019 0.000 0.885 77 N CB 0.471 38.951 38.487 -0.011 0.000 1.013 77 N HN 0.738 nan 8.380 nan 0.000 0.472 78 G N 0.474 109.238 108.800 -0.059 0.000 2.147 78 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.244 78 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.244 78 G C 0.702 175.526 174.900 -0.126 0.000 1.005 78 G CA 1.078 46.137 45.100 -0.068 0.000 0.713 78 G HN 0.468 nan 8.290 nan 0.000 0.515 79 T N -3.206 111.242 114.554 -0.176 0.000 3.087 79 T HA 0.465 4.814 4.350 -0.001 0.000 0.283 79 T C 0.326 174.932 174.700 -0.157 0.000 0.956 79 T CA 0.514 62.462 62.100 -0.252 0.000 0.894 79 T CB 0.869 69.380 68.868 -0.595 0.000 1.160 79 T HN 0.329 nan 8.240 nan 0.000 0.532 80 E N 1.883 121.996 120.200 -0.145 0.000 2.349 80 E HA 0.585 4.934 4.350 -0.001 0.000 0.265 80 E C -0.377 176.050 176.600 -0.288 0.000 1.064 80 E CA -0.300 55.940 56.400 -0.267 0.000 0.886 80 E CB 0.704 30.145 29.700 -0.432 0.000 1.036 80 E HN 0.440 nan 8.360 nan 0.000 0.413 81 Q N 1.178 120.743 119.800 -0.393 0.000 2.356 81 Q HA 0.435 4.774 4.340 -0.001 0.000 0.270 81 Q C -1.342 174.388 176.000 -0.451 0.000 1.058 81 Q CA -0.719 54.923 55.803 -0.269 0.000 0.802 81 Q CB 1.700 30.372 28.738 -0.110 0.000 1.303 81 Q HN 0.492 nan 8.270 nan 0.000 0.444 82 Y N 0.564 120.798 120.300 -0.110 0.000 2.335 82 Y HA 0.619 5.169 4.550 -0.001 0.000 0.338 82 Y C -0.378 175.427 175.900 -0.159 0.000 0.977 82 Y CA -0.906 57.089 58.100 -0.175 0.000 1.114 82 Y CB 1.807 40.128 38.460 -0.231 0.000 1.182 82 Y HN 0.360 nan 8.280 nan 0.000 0.463 83 V N 2.762 122.641 119.914 -0.058 0.000 2.888 83 V HA 0.852 4.971 4.120 -0.001 0.000 0.309 83 V C -0.061 175.982 176.094 -0.085 0.000 1.114 83 V CA -0.544 61.718 62.300 -0.063 0.000 0.940 83 V CB 1.931 33.717 31.823 -0.061 0.000 1.021 83 V HN 0.882 nan 8.190 nan 0.000 0.426 84 G N 3.616 112.380 108.800 -0.060 0.000 2.572 84 G HA2 0.497 4.456 3.960 -0.001 0.000 0.261 84 G HA3 0.497 4.456 3.960 -0.001 0.000 0.261 84 G C -0.652 174.223 174.900 -0.041 0.000 1.197 84 G CA -0.397 44.681 45.100 -0.037 0.000 0.870 84 G HN 0.901 nan 8.290 nan 0.000 0.548 85 V N 0.967 120.873 119.914 -0.014 0.000 2.364 85 V HA 0.172 4.292 4.120 -0.001 0.000 0.272 85 V C 1.109 177.184 176.094 -0.031 0.000 1.036 85 V CA -0.137 62.145 62.300 -0.029 0.000 0.880 85 V CB 1.082 32.908 31.823 0.006 0.000 0.991 85 V HN 0.994 nan 8.190 nan 0.000 0.460 86 Q N 4.325 124.077 119.800 -0.079 0.000 2.250 86 Q HA 0.158 4.498 4.340 -0.001 0.000 0.200 86 Q C 0.755 176.717 176.000 -0.063 0.000 0.941 86 Q CA 0.879 56.638 55.803 -0.074 0.000 0.872 86 Q CB 0.512 29.181 28.738 -0.116 0.000 0.965 86 Q HN 0.663 nan 8.270 nan 0.000 0.480 87 K N 0.377 120.724 120.400 -0.087 0.000 2.525 87 K HA 0.433 4.752 4.320 -0.001 0.000 0.254 87 K C -1.722 174.887 176.600 0.015 0.000 0.934 87 K CA -0.504 55.762 56.287 -0.035 0.000 0.802 87 K CB 1.613 34.084 32.500 -0.048 0.000 1.295 87 K HN 0.065 nan 8.250 nan 0.000 0.433 88 I N 4.056 124.665 120.570 0.065 0.000 2.382 88 I HA 0.277 4.447 4.170 -0.001 0.000 0.286 88 I C -0.770 175.434 176.117 0.145 0.000 1.002 88 I CA -1.119 60.243 61.300 0.104 0.000 1.135 88 I CB 1.944 39.992 38.000 0.082 0.000 1.288 88 I HN 0.210 nan 8.210 nan 0.000 0.448 89 V N 7.528 127.565 119.914 0.205 0.000 2.313 89 V HA 0.304 4.423 4.120 -0.001 0.000 0.278 89 V C 0.180 176.457 176.094 0.305 0.000 1.017 89 V CA -0.632 61.803 62.300 0.226 0.000 0.823 89 V CB 1.510 33.449 31.823 0.194 0.000 1.010 89 V HN 0.385 nan 8.190 nan 0.000 0.443 90 V N 3.838 123.907 119.914 0.259 0.000 2.644 90 V HA 0.275 4.395 4.120 -0.001 0.000 0.295 90 V C 0.627 176.893 176.094 0.287 0.000 1.053 90 V CA -0.720 61.718 62.300 0.230 0.000 0.987 90 V CB 1.345 33.266 31.823 0.163 0.000 1.006 90 V HN 0.809 nan 8.190 nan 0.000 0.472 91 H N 6.353 125.422 119.070 -0.002 0.000 3.070 91 H HA 0.025 4.580 4.556 -0.001 0.000 0.313 91 H C -1.678 173.667 175.328 0.028 0.000 0.997 91 H CA -1.003 54.904 56.048 -0.236 0.000 1.438 91 H CB 1.600 31.044 29.762 -0.530 0.000 1.455 91 H HN 0.386 nan 8.280 nan 0.000 0.575 92 P HA -0.152 nan 4.420 nan 0.000 0.221 92 P C 0.586 178.008 177.300 0.203 0.000 1.145 92 P CA 1.118 64.231 63.100 0.023 0.000 0.795 92 P CB 0.048 31.686 31.700 -0.102 0.000 0.775 93 Y N -2.565 117.795 120.300 0.101 0.000 2.466 93 Y HA 0.105 4.655 4.550 -0.001 0.000 0.272 93 Y C 1.031 176.854 175.900 -0.128 0.000 1.169 93 Y CA -1.548 56.395 58.100 -0.262 0.000 1.285 93 Y CB -0.938 36.879 38.460 -1.071 0.000 1.078 93 Y HN 0.095 nan 8.280 nan 0.000 0.523 94 W N 2.681 124.050 121.300 0.114 0.000 2.210 94 W HA 0.136 4.795 4.660 -0.001 0.000 0.330 94 W C -0.620 175.944 176.519 0.074 0.000 1.334 94 W CA 0.158 57.576 57.345 0.122 0.000 1.227 94 W CB 0.673 30.201 29.460 0.113 0.000 1.178 94 W HN 0.075 nan 8.180 nan 0.000 0.560 95 N N 3.459 121.580 118.700 -0.965 0.000 2.519 95 N HA 0.141 4.880 4.740 -0.001 0.000 0.286 95 N C 0.366 175.042 175.510 -1.390 0.000 1.079 95 N CA -0.315 52.181 53.050 -0.924 0.000 0.878 95 N CB 1.472 39.682 38.487 -0.461 0.000 1.375 95 N HN 0.322 nan 8.380 nan 0.000 0.514 96 T N 0.874 114.789 114.554 -1.065 0.000 2.849 96 T HA -0.105 4.244 4.350 -0.001 0.000 0.270 96 T C 0.556 175.058 174.700 -0.331 0.000 1.066 96 T CA 1.171 62.949 62.100 -0.538 0.000 1.130 96 T CB -0.019 68.802 68.868 -0.078 0.000 0.864 96 T HN 0.480 nan 8.240 nan 0.000 0.481 97 D N 0.608 120.822 120.400 -0.309 0.000 2.348 97 D HA 0.076 4.715 4.640 -0.001 0.000 0.216 97 D C 0.891 177.059 176.300 -0.220 0.000 0.970 97 D CA 0.779 54.655 54.000 -0.207 0.000 0.889 97 D CB 0.103 40.803 40.800 -0.167 0.000 0.912 97 D HN 0.377 nan 8.370 nan 0.000 0.524 98 D N -2.536 117.679 120.400 -0.309 0.000 3.076 98 D HA 0.550 5.189 4.640 -0.001 0.000 0.301 98 D C 0.190 176.340 176.300 -0.249 0.000 1.260 98 D CA 0.274 54.130 54.000 -0.239 0.000 1.027 98 D CB 1.206 41.892 40.800 -0.191 0.000 1.370 98 D HN -0.134 nan 8.370 nan 0.000 0.602 99 A N -1.411 121.395 122.820 -0.023 0.000 3.585 99 A HA 0.261 4.581 4.320 -0.001 0.000 0.217 99 A C 1.359 178.960 177.584 0.029 0.000 0.886 99 A CA 1.304 53.357 52.037 0.027 0.000 1.941 99 A CB -2.158 16.867 19.000 0.041 0.000 0.742 99 A HN 1.925 nan 8.150 nan 0.000 0.694 100 G N -2.480 106.374 108.800 0.089 0.000 2.472 100 G HA2 0.259 4.219 3.960 -0.001 0.000 0.205 100 G HA3 0.259 4.219 3.960 -0.001 0.000 0.205 100 G C 0.345 175.344 174.900 0.164 0.000 1.270 100 G CA 0.577 45.679 45.100 0.004 0.000 0.974 100 G HN 1.911 nan 8.290 nan 0.000 0.542 101 Y N -1.293 119.081 120.300 0.123 0.000 4.177 101 Y HA -0.153 4.397 4.550 -0.001 0.000 0.227 101 Y C 0.824 176.685 175.900 -0.065 0.000 1.154 101 Y CA 1.058 59.118 58.100 -0.066 0.000 1.887 101 Y CB -1.735 36.733 38.460 0.014 0.000 1.594 101 Y HN 0.749 nan 8.280 nan 0.000 0.668 102 D N 1.608 121.979 120.400 -0.048 0.000 2.558 102 D HA 0.504 5.144 4.640 -0.001 0.000 0.221 102 D C -0.140 175.903 176.300 -0.428 0.000 1.143 102 D CA 0.276 54.063 54.000 -0.356 0.000 1.010 102 D CB -0.282 40.447 40.800 -0.119 0.000 1.068 102 D HN 0.455 nan 8.370 nan 0.000 0.511 103 I N 0.891 121.176 120.570 -0.476 0.000 2.787 103 I HA 0.646 4.816 4.170 -0.001 0.000 0.294 103 I C -1.962 174.029 176.117 -0.210 0.000 1.365 103 I CA -0.549 60.528 61.300 -0.371 0.000 1.029 103 I CB 1.730 39.401 38.000 -0.548 0.000 1.313 103 I HN 0.245 nan 8.210 nan 0.000 0.431 104 A N 7.237 130.048 122.820 -0.015 0.000 2.574 104 A HA 0.770 5.090 4.320 -0.001 0.000 0.297 104 A C -2.119 175.598 177.584 0.222 0.000 1.062 104 A CA -0.527 51.604 52.037 0.157 0.000 0.686 104 A CB 1.691 20.695 19.000 0.007 0.000 1.285 104 A HN 0.605 nan 8.150 nan 0.000 0.403 105 L N 1.847 123.244 121.223 0.290 0.000 2.329 105 L HA 0.586 4.926 4.340 -0.001 0.000 0.279 105 L C -0.998 176.087 176.870 0.358 0.000 1.014 105 L CA -0.605 54.398 54.840 0.272 0.000 0.814 105 L CB 1.640 43.749 42.059 0.083 0.000 1.257 105 L HN 0.618 nan 8.230 nan 0.000 0.424 106 L N 3.651 125.081 121.223 0.344 0.000 2.319 106 L HA 0.525 4.865 4.340 -0.001 0.000 0.281 106 L C -0.065 176.794 176.870 -0.019 0.000 1.005 106 L CA -0.511 54.428 54.840 0.166 0.000 0.828 106 L CB 1.723 43.829 42.059 0.078 0.000 1.227 106 L HN 0.564 nan 8.230 nan 0.000 0.415 107 R N 3.587 123.833 120.500 -0.423 0.000 2.298 107 R HA 0.494 4.834 4.340 -0.001 0.000 0.310 107 R C -0.716 175.299 176.300 -0.476 0.000 1.068 107 R CA -0.437 55.058 56.100 -1.008 0.000 0.957 107 R CB 0.633 30.164 30.300 -1.282 0.000 1.003 107 R HN 0.586 nan 8.270 nan 0.000 0.454 108 L N 3.821 124.799 121.223 -0.408 0.000 2.395 108 L HA 0.264 4.603 4.340 -0.001 0.000 0.269 108 L C 1.451 178.199 176.870 -0.203 0.000 1.133 108 L CA -0.369 54.338 54.840 -0.222 0.000 0.812 108 L CB 1.371 43.337 42.059 -0.156 0.000 1.125 108 L HN 0.825 nan 8.230 nan 0.000 0.452 109 A N 2.083 124.825 122.820 -0.129 0.000 1.969 109 A HA -0.062 4.258 4.320 -0.001 0.000 0.218 109 A C 0.756 178.288 177.584 -0.088 0.000 1.169 109 A CA 1.206 53.184 52.037 -0.099 0.000 0.635 109 A CB -0.097 18.868 19.000 -0.060 0.000 0.810 109 A HN 0.780 nan 8.150 nan 0.000 0.445 110 Q N -1.255 118.497 119.800 -0.081 0.000 2.423 110 Q HA 0.558 4.898 4.340 -0.001 0.000 0.278 110 Q C -0.810 175.150 176.000 -0.067 0.000 1.097 110 Q CA -0.316 55.450 55.803 -0.062 0.000 0.809 110 Q CB 2.042 30.756 28.738 -0.039 0.000 1.391 110 Q HN 0.166 nan 8.270 nan 0.000 0.428 111 S N 0.715 116.385 115.700 -0.051 0.000 2.528 111 S HA 0.361 4.830 4.470 -0.001 0.000 0.277 111 S C -0.050 174.538 174.600 -0.020 0.000 1.297 111 S CA -0.699 57.480 58.200 -0.036 0.000 1.052 111 S CB 0.259 63.448 63.200 -0.019 0.000 0.917 111 S HN 0.440 nan 8.310 nan 0.000 0.492 112 V N 2.402 122.308 119.914 -0.013 0.000 2.953 112 V HA 0.537 4.656 4.120 -0.001 0.000 0.304 112 V C 0.374 176.472 176.094 0.007 0.000 1.073 112 V CA -0.618 61.678 62.300 -0.006 0.000 1.064 112 V CB 0.781 32.601 31.823 -0.006 0.000 1.047 112 V HN 0.677 nan 8.190 nan 0.000 0.478 113 T N 4.846 119.406 114.554 0.009 0.000 2.771 113 T HA 0.534 4.884 4.350 -0.001 0.000 0.291 113 T C -0.296 174.420 174.700 0.026 0.000 0.954 113 T CA -0.158 61.951 62.100 0.016 0.000 1.045 113 T CB 0.743 69.620 68.868 0.016 0.000 0.917 113 T HN 0.498 nan 8.240 nan 0.000 0.484 114 L N 4.915 126.154 121.223 0.025 0.000 2.395 114 L HA 0.529 4.869 4.340 -0.001 0.000 0.269 114 L C 0.562 177.446 176.870 0.024 0.000 1.133 114 L CA 0.148 55.004 54.840 0.028 0.000 0.812 114 L CB 0.515 42.588 42.059 0.023 0.000 1.125 114 L HN 0.914 nan 8.230 nan 0.000 0.452 115 N N -1.672 117.041 118.700 0.021 0.000 3.449 115 N HA 0.129 4.869 4.740 -0.001 0.000 0.312 115 N C 0.171 175.639 175.510 -0.069 0.000 1.557 115 N CA -0.056 52.994 53.050 0.000 0.000 0.864 115 N CB 0.102 38.621 38.487 0.054 0.000 1.799 115 N HN 0.206 nan 8.380 nan 0.000 0.554 116 S N -1.851 113.728 115.700 -0.200 0.000 2.474 116 S HA -0.061 4.409 4.470 -0.001 0.000 0.235 116 S C 0.403 174.707 174.600 -0.494 0.000 0.997 116 S CA 0.665 58.634 58.200 -0.384 0.000 0.949 116 S CB -0.756 62.139 63.200 -0.510 0.000 0.766 116 S HN 0.535 nan 8.310 nan 0.000 0.517 117 Y N 0.705 120.997 120.300 -0.013 0.000 2.449 117 Y HA 0.502 5.052 4.550 -0.001 0.000 0.254 117 Y C 0.240 176.155 175.900 0.025 0.000 1.140 117 Y CA -0.509 57.593 58.100 0.002 0.000 1.272 117 Y CB 0.609 39.072 38.460 0.006 0.000 1.114 117 Y HN 0.118 nan 8.280 nan 0.000 0.525 118 V N 1.889 121.875 119.914 0.119 0.000 2.462 118 V HA 0.406 4.525 4.120 -0.001 0.000 0.288 118 V C -0.688 175.441 176.094 0.059 0.000 1.020 118 V CA -0.767 61.591 62.300 0.096 0.000 0.857 118 V CB 1.271 33.143 31.823 0.083 0.000 1.013 118 V HN -0.007 nan 8.190 nan 0.000 0.431 119 Q N 3.058 122.899 119.800 0.067 0.000 2.456 119 Q HA 0.626 4.965 4.340 -0.001 0.000 0.283 119 Q C -0.945 175.102 176.000 0.078 0.000 1.084 119 Q CA -0.797 55.040 55.803 0.055 0.000 0.801 119 Q CB 3.350 32.110 28.738 0.037 0.000 1.434 119 Q HN 0.580 nan 8.270 nan 0.000 0.419 120 L N 0.673 121.939 121.223 0.071 0.000 2.397 120 L HA 0.402 4.741 4.340 -0.001 0.000 0.271 120 L C 1.004 177.934 176.870 0.101 0.000 1.148 120 L CA -0.414 54.476 54.840 0.084 0.000 0.825 120 L CB 0.376 42.477 42.059 0.069 0.000 1.117 120 L HN 0.654 nan 8.230 nan 0.000 0.456 121 G N 1.485 110.354 108.800 0.115 0.000 2.403 121 G HA2 0.359 4.318 3.960 -0.001 0.000 0.259 121 G HA3 0.359 4.318 3.960 -0.001 0.000 0.259 121 G C -0.333 174.633 174.900 0.110 0.000 1.244 121 G CA -0.368 44.814 45.100 0.138 0.000 0.849 121 G HN 0.499 nan 8.290 nan 0.000 0.532 122 V N 3.562 123.553 119.914 0.129 0.000 2.461 122 V HA 0.599 4.719 4.120 -0.001 0.000 0.275 122 V C -0.438 175.704 176.094 0.080 0.000 1.047 122 V CA -0.902 61.457 62.300 0.098 0.000 0.955 122 V CB 0.813 32.697 31.823 0.103 0.000 0.988 122 V HN 0.410 nan 8.190 nan 0.000 0.471 123 L N 8.377 129.621 121.223 0.035 0.000 2.360 123 L HA 0.714 5.053 4.340 -0.001 0.000 0.271 123 L C -1.874 174.964 176.870 -0.054 0.000 1.057 123 L CA -1.946 52.886 54.840 -0.013 0.000 0.803 123 L CB 0.974 43.026 42.059 -0.011 0.000 1.207 123 L HN 0.601 nan 8.230 nan 0.000 0.445 124 P HA 0.263 nan 4.420 nan 0.000 0.274 124 P C -0.689 176.549 177.300 -0.103 0.000 1.246 124 P CA -0.591 62.390 63.100 -0.199 0.000 0.795 124 P CB 0.508 31.873 31.700 -0.559 0.000 1.006 125 R N 0.417 120.883 120.500 -0.056 0.000 2.641 125 R HA 0.434 4.773 4.340 -0.001 0.000 0.269 125 R C 0.430 176.705 176.300 -0.041 0.000 1.074 125 R CA -0.495 55.586 56.100 -0.033 0.000 1.133 125 R CB 0.098 30.390 30.300 -0.014 0.000 1.029 125 R HN 0.553 nan 8.270 nan 0.000 0.488 126 A N 1.214 124.016 122.820 -0.029 0.000 2.565 126 A HA 0.304 4.623 4.320 -0.001 0.000 0.237 126 A C 1.394 178.959 177.584 -0.032 0.000 1.053 126 A CA 0.845 52.864 52.037 -0.029 0.000 0.755 126 A CB -0.501 18.487 19.000 -0.020 0.000 0.980 126 A HN 0.951 nan 8.150 nan 0.000 0.506 127 G N 1.790 110.566 108.800 -0.040 0.000 2.205 127 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.261 127 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.261 127 G C 0.513 175.399 174.900 -0.024 0.000 0.980 127 G CA 0.599 45.675 45.100 -0.039 0.000 0.632 127 G HN 1.319 nan 8.290 nan 0.000 0.533 128 T N 1.222 115.767 114.554 -0.016 0.000 2.902 128 T HA 0.427 4.777 4.350 -0.001 0.000 0.301 128 T C 0.232 174.959 174.700 0.046 0.000 1.012 128 T CA 1.136 63.248 62.100 0.020 0.000 1.151 128 T CB 1.520 70.412 68.868 0.041 0.000 0.946 128 T HN 1.211 nan 8.240 nan 0.000 0.542 129 I N 3.392 123.990 120.570 0.046 0.000 2.498 129 I HA 0.536 4.705 4.170 -0.001 0.000 0.290 129 I C -0.922 175.221 176.117 0.043 0.000 1.032 129 I CA -0.958 60.371 61.300 0.048 0.000 1.073 129 I CB 1.080 39.088 38.000 0.014 0.000 1.251 129 I HN 0.524 nan 8.210 nan 0.000 0.426 130 L N 6.782 128.025 121.223 0.033 0.000 2.397 130 L HA 0.624 4.964 4.340 -0.001 0.000 0.271 130 L C 0.932 177.789 176.870 -0.022 0.000 1.148 130 L CA -0.417 54.408 54.840 -0.025 0.000 0.825 130 L CB 0.846 42.848 42.059 -0.094 0.000 1.117 130 L HN 0.865 nan 8.230 nan 0.000 0.456 131 A N 2.564 125.367 122.820 -0.028 0.000 2.425 131 A HA 0.099 4.418 4.320 -0.001 0.000 0.242 131 A C 0.179 177.745 177.584 -0.031 0.000 1.077 131 A CA -0.337 51.688 52.037 -0.021 0.000 0.781 131 A CB -0.012 18.976 19.000 -0.020 0.000 1.020 131 A HN 0.799 nan 8.150 nan 0.000 0.494 132 N N 0.576 119.262 118.700 -0.024 0.000 2.345 132 N HA -0.076 4.664 4.740 -0.001 0.000 0.243 132 N C 0.543 176.031 175.510 -0.036 0.000 1.246 132 N CA 1.569 54.599 53.050 -0.032 0.000 0.863 132 N CB -0.075 38.394 38.487 -0.030 0.000 1.096 132 N HN 0.773 nan 8.380 nan 0.000 0.446 133 N N 0.005 118.677 118.700 -0.046 0.000 2.776 133 N HA -0.215 4.525 4.740 -0.001 0.000 0.250 133 N C -1.342 174.132 175.510 -0.059 0.000 1.112 133 N CA 0.975 53.996 53.050 -0.048 0.000 0.733 133 N CB -1.231 37.245 38.487 -0.018 0.000 1.097 133 N HN 0.437 nan 8.380 nan 0.000 0.558 134 S N 1.017 116.666 115.700 -0.084 0.000 2.564 134 S HA 0.297 4.766 4.470 -0.001 0.000 0.278 134 S C -2.268 172.255 174.600 -0.128 0.000 1.333 134 S CA -0.665 57.479 58.200 -0.093 0.000 1.048 134 S CB 1.017 64.143 63.200 -0.123 0.000 0.900 134 S HN 0.175 nan 8.310 nan 0.000 0.505 135 P HA 0.313 nan 4.420 nan 0.000 0.276 135 P C -1.012 176.268 177.300 -0.034 0.000 1.264 135 P CA -0.178 62.914 63.100 -0.013 0.000 0.769 135 P CB -0.092 31.734 31.700 0.210 0.000 0.840 136 c N 3.996 122.465 118.600 -0.217 0.000 3.090 136 c HA 0.558 5.127 4.570 -0.001 0.000 0.305 136 c C -0.835 173.119 174.090 -0.228 0.000 1.292 136 c CA -0.437 55.831 56.329 -0.102 0.000 1.482 136 c CB 1.499 43.870 42.510 -0.232 0.000 1.897 136 c HN 0.493 nan 8.230 nan 0.000 0.469 137 Y N 1.068 121.385 120.300 0.029 0.000 2.391 137 Y HA 0.652 5.202 4.550 -0.001 0.000 0.341 137 Y C 0.099 175.910 175.900 -0.148 0.000 0.965 137 Y CA -0.486 57.599 58.100 -0.026 0.000 1.067 137 Y CB 1.312 39.733 38.460 -0.065 0.000 1.199 137 Y HN 0.637 nan 8.280 nan 0.000 0.450 138 I N 3.561 124.135 120.570 0.007 0.000 2.488 138 I HA 0.563 4.732 4.170 -0.001 0.000 0.299 138 I C -0.504 175.556 176.117 -0.095 0.000 0.984 138 I CA -0.185 61.098 61.300 -0.027 0.000 1.250 138 I CB 1.089 39.148 38.000 0.098 0.000 1.389 138 I HN 0.784 nan 8.210 nan 0.000 0.488 139 T N 2.637 117.093 114.554 -0.164 0.000 2.906 139 T HA 0.928 5.277 4.350 -0.001 0.000 0.295 139 T C -0.388 174.198 174.700 -0.190 0.000 1.061 139 T CA -0.538 61.406 62.100 -0.260 0.000 1.000 139 T CB 1.871 70.460 68.868 -0.465 0.000 1.103 139 T HN 1.091 nan 8.240 nan 0.000 0.486 140 G N -0.105 108.520 108.800 -0.292 0.000 2.321 140 G HA2 0.342 4.302 3.960 -0.001 0.000 0.298 140 G HA3 0.342 4.302 3.960 -0.001 0.000 0.298 140 G C -1.193 173.525 174.900 -0.303 0.000 1.385 140 G CA -0.872 44.074 45.100 -0.256 0.000 0.856 140 G HN 0.684 nan 8.290 nan 0.000 0.584 141 W N 1.164 122.416 121.300 -0.080 0.000 3.102 141 W HA 0.384 5.044 4.660 -0.000 0.000 0.401 141 W C 1.217 177.650 176.519 -0.144 0.000 1.070 141 W CA -0.192 57.029 57.345 -0.206 0.000 1.921 141 W CB 0.723 29.893 29.460 -0.484 0.000 1.118 141 W HN 0.854 nan 8.180 nan 0.000 0.647 142 G N 1.151 110.047 108.800 0.161 0.000 2.750 142 G HA2 0.191 4.151 3.960 -0.001 0.000 0.250 142 G HA3 0.191 4.151 3.960 -0.001 0.000 0.250 142 G C 0.201 175.169 174.900 0.112 0.000 1.230 142 G CA -0.591 44.608 45.100 0.164 0.000 0.883 142 G HN -0.029 nan 8.290 nan 0.000 0.573 143 L N -0.022 121.267 121.223 0.110 0.000 2.543 143 L HA 0.017 4.357 4.340 -0.001 0.000 0.285 143 L C 2.062 178.972 176.870 0.067 0.000 1.236 143 L CA 0.546 55.438 54.840 0.085 0.000 0.871 143 L CB 0.530 42.637 42.059 0.081 0.000 1.121 143 L HN 0.815 nan 8.230 nan 0.000 0.501 144 T N -0.507 114.081 114.554 0.058 0.000 3.081 144 T HA 0.169 4.519 4.350 -0.001 0.000 0.250 144 T C 0.861 175.587 174.700 0.044 0.000 1.100 144 T CA 0.102 62.231 62.100 0.048 0.000 1.038 144 T CB 0.321 69.215 68.868 0.043 0.000 0.962 144 T HN 0.586 nan 8.240 nan 0.000 0.516 148 N N 0.578 119.304 118.700 0.043 0.000 2.747 148 N HA -0.153 4.587 4.740 -0.001 0.000 0.249 148 N C 0.567 176.102 175.510 0.041 0.000 1.107 148 N CA 1.459 54.534 53.050 0.041 0.000 0.707 148 N CB -0.913 37.594 38.487 0.033 0.000 1.054 148 N HN 0.910 nan 8.380 nan 0.000 0.555 149 G N -0.239 108.589 108.800 0.046 0.000 2.773 149 G HA2 0.537 4.497 3.960 -0.001 0.000 0.186 149 G HA3 0.537 4.497 3.960 -0.001 0.000 0.186 149 G C 0.042 174.973 174.900 0.053 0.000 1.411 149 G CA -0.035 45.093 45.100 0.046 0.000 1.054 149 G HN 0.325 nan 8.290 nan 0.000 0.579 150 Q N -1.148 118.685 119.800 0.054 0.000 2.484 150 Q HA 0.622 4.961 4.340 -0.001 0.000 0.285 150 Q C -0.817 175.223 176.000 0.068 0.000 1.097 150 Q CA -0.927 54.912 55.803 0.060 0.000 0.802 150 Q CB 1.856 30.624 28.738 0.050 0.000 1.444 150 Q HN 0.364 nan 8.270 nan 0.000 0.429 151 L N 1.142 122.411 121.223 0.077 0.000 2.482 151 L HA 0.326 4.666 4.340 -0.001 0.000 0.273 151 L C 0.450 177.362 176.870 0.070 0.000 1.228 151 L CA -0.242 54.647 54.840 0.081 0.000 0.827 151 L CB 0.172 42.273 42.059 0.070 0.000 1.099 151 L HN 0.847 nan 8.230 nan 0.000 0.494 152 A N 1.397 124.269 122.820 0.087 0.000 2.351 152 A HA 0.215 4.535 4.320 -0.001 0.000 0.257 152 A C 0.705 178.366 177.584 0.128 0.000 1.087 152 A CA -0.286 51.808 52.037 0.094 0.000 0.798 152 A CB 0.711 19.760 19.000 0.081 0.000 1.033 152 A HN 0.886 nan 8.150 nan 0.000 0.488 153 Q N -0.070 119.789 119.800 0.098 0.000 2.123 153 Q HA -0.001 4.339 4.340 -0.001 0.000 0.196 153 Q C 0.598 176.694 176.000 0.159 0.000 0.958 153 Q CA 1.478 57.334 55.803 0.087 0.000 0.841 153 Q CB -0.118 28.650 28.738 0.050 0.000 0.915 153 Q HN 0.931 nan 8.270 nan 0.000 0.455 154 T N -1.053 113.560 114.554 0.098 0.000 2.902 154 T HA 0.432 4.782 4.350 -0.001 0.000 0.283 154 T C -0.133 174.463 174.700 -0.174 0.000 1.009 154 T CA -0.899 61.172 62.100 -0.049 0.000 1.051 154 T CB 1.457 70.258 68.868 -0.110 0.000 0.999 154 T HN 0.007 nan 8.240 nan 0.000 0.474 155 L N 2.783 123.713 121.223 -0.488 0.000 2.540 155 L HA 0.202 4.542 4.340 -0.001 0.000 0.276 155 L C 0.043 176.688 176.870 -0.376 0.000 1.212 155 L CA 0.857 55.198 54.840 -0.831 0.000 0.893 155 L CB -0.055 41.549 42.059 -0.759 0.000 1.138 155 L HN 0.655 nan 8.230 nan 0.000 0.491 156 Q N 4.577 124.175 119.800 -0.337 0.000 2.297 156 Q HA 0.448 4.788 4.340 -0.001 0.000 0.268 156 Q C -1.095 174.841 176.000 -0.106 0.000 1.045 156 Q CA -0.593 55.132 55.803 -0.130 0.000 0.861 156 Q CB 2.069 30.761 28.738 -0.078 0.000 1.344 156 Q HN 0.758 nan 8.270 nan 0.000 0.452 157 Q N -0.725 119.082 119.800 0.010 0.000 2.397 157 Q HA 0.878 5.218 4.340 -0.001 0.000 0.275 157 Q C -1.717 174.387 176.000 0.174 0.000 1.090 157 Q CA -1.100 54.741 55.803 0.065 0.000 0.809 157 Q CB 2.318 31.145 28.738 0.149 0.000 1.362 157 Q HN 0.539 nan 8.270 nan 0.000 0.431 158 A N 1.926 124.876 122.820 0.216 0.000 2.455 158 A HA 0.458 4.778 4.320 -0.001 0.000 0.300 158 A C -2.083 175.576 177.584 0.124 0.000 1.040 158 A CA -0.639 51.513 52.037 0.192 0.000 0.697 158 A CB 1.253 20.314 19.000 0.101 0.000 1.265 158 A HN 0.719 nan 8.150 nan 0.000 0.407 159 Y N 2.836 123.053 120.300 -0.138 0.000 2.436 159 Y HA 0.546 5.095 4.550 -0.001 0.000 0.336 159 Y C -0.712 175.043 175.900 -0.242 0.000 1.049 159 Y CA -0.206 57.582 58.100 -0.520 0.000 1.294 159 Y CB 0.358 38.565 38.460 -0.422 0.000 1.179 159 Y HN 0.495 nan 8.280 nan 0.000 0.520 160 L N 10.127 130.996 121.223 -0.590 0.000 2.427 160 L HA 0.378 4.718 4.340 -0.001 0.000 0.264 160 L C -2.486 174.067 176.870 -0.527 0.000 0.989 160 L CA -2.177 52.426 54.840 -0.396 0.000 0.865 160 L CB 1.679 43.647 42.059 -0.152 0.000 1.209 160 L HN 0.529 nan 8.230 nan 0.000 0.430 161 P HA 0.095 nan 4.420 nan 0.000 0.271 161 P C 0.076 177.247 177.300 -0.215 0.000 1.216 161 P CA -0.155 62.692 63.100 -0.422 0.000 0.776 161 P CB 0.657 32.174 31.700 -0.305 0.000 0.881 162 T N -0.695 113.753 114.554 -0.176 0.000 2.856 162 T HA 0.263 4.613 4.350 -0.001 0.000 0.306 162 T C 0.089 174.754 174.700 -0.059 0.000 1.062 162 T CA -0.438 61.599 62.100 -0.106 0.000 1.083 162 T CB 0.089 68.895 68.868 -0.103 0.000 0.984 162 T HN 0.134 nan 8.240 nan 0.000 0.542 163 V N 3.603 123.502 119.914 -0.024 0.000 2.376 163 V HA 0.307 4.427 4.120 -0.001 0.000 0.287 163 V C 0.063 176.137 176.094 -0.035 0.000 1.015 163 V CA -1.097 61.184 62.300 -0.032 0.000 0.834 163 V CB 0.815 32.639 31.823 0.001 0.000 1.001 163 V HN 1.148 nan 8.190 nan 0.000 0.428 164 D N 2.801 123.173 120.400 -0.046 0.000 2.363 164 D HA -0.068 4.571 4.640 -0.001 0.000 0.240 164 D C 1.121 177.425 176.300 0.007 0.000 1.236 164 D CA -0.149 53.850 54.000 -0.002 0.000 0.927 164 D CB 0.668 41.471 40.800 0.005 0.000 1.150 164 D HN 0.439 nan 8.370 nan 0.000 0.458 165 Y N 0.844 121.119 120.300 -0.041 0.000 2.114 165 Y HA -0.231 4.318 4.550 -0.001 0.000 0.282 165 Y C 2.455 178.332 175.900 -0.037 0.000 1.165 165 Y CA 2.766 60.849 58.100 -0.028 0.000 1.148 165 Y CB -0.714 37.736 38.460 -0.017 0.000 0.972 165 Y HN 0.486 nan 8.280 nan 0.000 0.504 166 A N 0.303 123.061 122.820 -0.103 0.000 1.908 166 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 166 A C 2.316 179.747 177.584 -0.255 0.000 1.181 166 A CA 2.152 54.075 52.037 -0.190 0.000 0.627 166 A CB -1.117 17.855 19.000 -0.045 0.000 0.818 166 A HN 0.594 nan 8.150 nan 0.000 0.445 167 I N -1.385 119.035 120.570 -0.252 0.000 2.233 167 I HA -0.233 3.937 4.170 -0.001 0.000 0.243 167 I C 2.627 178.424 176.117 -0.534 0.000 1.093 167 I CA 1.044 62.103 61.300 -0.400 0.000 1.380 167 I CB -0.413 37.323 38.000 -0.439 0.000 1.067 167 I HN 0.500 nan 8.210 nan 0.000 0.413 168 c N 0.976 119.359 118.600 -0.362 0.000 2.422 168 c HA -0.062 4.507 4.570 -0.001 0.000 0.279 168 c C 2.257 176.328 174.090 -0.031 0.000 1.305 168 c CA 1.079 57.314 56.329 -0.157 0.000 1.757 168 c CB -1.114 41.399 42.510 0.005 0.000 1.962 168 c HN 0.561 nan 8.230 nan 0.000 0.499 169 S N 0.540 116.087 115.700 -0.255 0.000 3.965 169 S HA 0.256 4.726 4.470 -0.001 0.000 0.195 169 S C 1.034 175.566 174.600 -0.112 0.000 1.449 169 S CA 0.644 58.721 58.200 -0.204 0.000 0.965 169 S CB -0.132 62.717 63.200 -0.586 0.000 1.459 169 S HN 0.963 nan 8.310 nan 0.000 0.476 170 S N 0.552 116.295 115.700 0.071 0.000 2.607 170 S HA -0.365 4.104 4.470 -0.001 0.000 0.333 170 S C 0.779 175.309 174.600 -0.116 0.000 1.308 170 S CA 1.906 60.093 58.200 -0.022 0.000 1.164 170 S CB -1.491 61.682 63.200 -0.045 0.000 0.646 170 S HN 0.786 nan 8.310 nan 0.000 0.505 171 Y N -0.751 119.499 120.300 -0.084 0.000 3.098 171 Y HA 0.440 4.990 4.550 -0.001 0.000 0.204 171 Y C 2.012 177.814 175.900 -0.163 0.000 0.896 171 Y CA 0.190 58.214 58.100 -0.126 0.000 1.051 171 Y CB -0.670 37.782 38.460 -0.014 0.000 1.077 171 Y HN 0.205 nan 8.280 nan 0.000 0.463 172 W N 0.214 121.633 121.300 0.198 0.000 3.211 172 W HA 0.344 5.004 4.660 -0.001 0.000 0.292 172 W C 1.176 177.744 176.519 0.082 0.000 1.268 172 W CA 0.711 58.133 57.345 0.128 0.000 1.702 172 W CB -0.036 29.517 29.460 0.154 0.000 1.092 172 W HN 0.649 nan 8.180 nan 0.000 0.643 173 G N 1.277 110.228 108.800 0.251 0.000 2.566 173 G HA2 -0.463 3.497 3.960 -0.001 0.000 0.280 173 G HA3 -0.463 3.497 3.960 -0.001 0.000 0.280 173 G C 1.139 176.123 174.900 0.140 0.000 1.225 173 G CA 1.022 46.210 45.100 0.146 0.000 0.966 173 G HN 0.437 nan 8.290 nan 0.000 0.560 174 S N -1.245 114.523 115.700 0.114 0.000 2.507 174 S HA 0.002 4.472 4.470 -0.001 0.000 0.235 174 S C 2.111 176.781 174.600 0.118 0.000 0.988 174 S CA 2.233 60.494 58.200 0.102 0.000 0.944 174 S CB -0.372 62.872 63.200 0.073 0.000 0.762 174 S HN 0.999 nan 8.310 nan 0.000 0.526 175 T N 1.710 116.360 114.554 0.161 0.000 2.867 175 T HA 0.092 4.441 4.350 -0.001 0.000 0.268 175 T C 0.682 175.459 174.700 0.129 0.000 1.057 175 T CA 0.816 62.998 62.100 0.138 0.000 1.136 175 T CB -0.225 68.789 68.868 0.244 0.000 0.874 175 T HN 0.269 nan 8.240 nan 0.000 0.466 176 V N 2.622 122.636 119.914 0.166 0.000 2.546 176 V HA 0.299 4.419 4.120 -0.001 0.000 0.284 176 V C 0.063 176.286 176.094 0.214 0.000 1.050 176 V CA -0.416 61.962 62.300 0.131 0.000 0.981 176 V CB 1.381 33.260 31.823 0.093 0.000 0.990 176 V HN 0.159 nan 8.190 nan 0.000 0.474 177 K N 2.985 123.499 120.400 0.189 0.000 2.306 177 K HA 0.362 4.682 4.320 -0.001 0.000 0.236 177 K C 0.614 177.272 176.600 0.097 0.000 1.013 177 K CA -0.914 55.475 56.287 0.170 0.000 0.857 177 K CB 0.844 33.361 32.500 0.028 0.000 1.214 177 K HN 0.464 nan 8.250 nan 0.000 0.449 178 N N 0.224 118.801 118.700 -0.204 0.000 2.550 178 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 178 N C 0.673 176.070 175.510 -0.188 0.000 1.110 178 N CA 0.850 53.649 53.050 -0.418 0.000 0.912 178 N CB 0.156 38.233 38.487 -0.684 0.000 0.968 178 N HN 0.507 nan 8.380 nan 0.000 0.448 179 S N -1.230 114.393 115.700 -0.129 0.000 2.671 179 S HA 0.217 4.687 4.470 -0.001 0.000 0.220 179 S C 0.422 175.026 174.600 0.006 0.000 0.951 179 S CA -0.254 57.890 58.200 -0.093 0.000 0.932 179 S CB -0.251 62.855 63.200 -0.157 0.000 0.777 179 S HN 0.150 nan 8.310 nan 0.000 0.508 180 M N 0.762 120.372 119.600 0.016 0.000 2.690 180 M HA 0.559 5.038 4.480 -0.001 0.000 0.302 180 M C -1.332 175.005 176.300 0.061 0.000 1.234 180 M CA -0.822 54.501 55.300 0.039 0.000 0.853 180 M CB 2.524 35.124 32.600 0.000 0.000 1.748 180 M HN -0.129 nan 8.290 nan 0.000 0.469 181 V N 0.641 120.609 119.914 0.090 0.000 2.555 181 V HA 0.451 4.570 4.120 -0.001 0.000 0.302 181 V C -0.841 175.350 176.094 0.162 0.000 1.038 181 V CA -0.737 61.622 62.300 0.099 0.000 0.887 181 V CB 1.788 33.640 31.823 0.048 0.000 0.991 181 V HN 0.950 nan 8.190 nan 0.000 0.434 182 c N 3.609 122.281 118.600 0.121 0.000 2.391 182 c HA 0.968 5.538 4.570 -0.001 0.000 0.339 182 c C 0.438 174.623 174.090 0.159 0.000 1.205 182 c CA -0.491 55.932 56.329 0.157 0.000 1.937 182 c CB 0.761 43.351 42.510 0.133 0.000 2.341 182 c HN 1.056 nan 8.230 nan 0.000 0.516 183 A N 2.031 124.994 122.820 0.239 0.000 2.517 183 A HA 0.892 5.211 4.320 -0.001 0.000 0.297 183 A C -0.044 177.618 177.584 0.129 0.000 1.050 183 A CA 0.500 52.606 52.037 0.115 0.000 0.694 183 A CB 0.869 19.857 19.000 -0.021 0.000 1.277 183 A HN 2.461 nan 8.150 nan 0.000 0.400 184 G N 0.844 109.667 108.800 0.037 0.000 2.475 184 G HA2 0.470 4.430 3.960 -0.001 0.000 0.223 184 G HA3 0.470 4.430 3.960 -0.001 0.000 0.223 184 G C 1.293 176.243 174.900 0.084 0.000 1.201 184 G CA 1.347 46.473 45.100 0.043 0.000 0.962 184 G HN 2.869 nan 8.290 nan 0.000 0.586 185 G N -0.595 108.254 108.800 0.082 0.000 2.157 185 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.239 185 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.239 185 G C 0.848 175.762 174.900 0.022 0.000 0.982 185 G CA 1.375 46.515 45.100 0.067 0.000 0.650 185 G HN 2.222 nan 8.290 nan 0.000 0.527 186 D N 0.348 120.763 120.400 0.025 0.000 2.363 186 D HA 0.323 4.962 4.640 -0.001 0.000 0.220 186 D C 1.791 178.090 176.300 -0.001 0.000 0.994 186 D CA 0.904 54.913 54.000 0.015 0.000 0.890 186 D CB -0.700 40.117 40.800 0.027 0.000 0.906 186 D HN 1.684 nan 8.370 nan 0.000 0.530 187 G N 0.859 109.655 108.800 -0.006 0.000 2.149 187 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.235 187 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.235 187 G C 0.029 174.931 174.900 0.004 0.000 1.018 187 G CA -0.137 44.955 45.100 -0.012 0.000 0.728 187 G HN 0.461 nan 8.290 nan 0.000 0.508 188 R N 0.110 120.634 120.500 0.040 0.000 2.466 188 R HA 0.178 4.517 4.340 -0.001 0.000 0.272 188 R C 0.908 177.236 176.300 0.048 0.000 0.924 188 R CA 1.749 57.877 56.100 0.048 0.000 1.107 188 R CB 0.008 30.340 30.300 0.053 0.000 0.853 188 R HN 1.290 nan 8.270 nan 0.000 0.430 189 S N 0.112 115.844 115.700 0.054 0.000 2.643 189 S HA 0.497 4.967 4.470 -0.001 0.000 0.266 189 S C -0.192 174.444 174.600 0.061 0.000 1.130 189 S CA -0.766 57.470 58.200 0.061 0.000 0.817 189 S CB 1.118 64.350 63.200 0.054 0.000 1.107 189 S HN 0.709 nan 8.310 nan 0.000 0.471 190 G N -0.732 108.099 108.800 0.051 0.000 2.621 190 G HA2 0.578 4.537 3.960 -0.001 0.000 0.271 190 G HA3 0.578 4.537 3.960 -0.001 0.000 0.271 190 G C -0.244 174.680 174.900 0.039 0.000 1.236 190 G CA -0.125 44.997 45.100 0.036 0.000 0.958 190 G HN 1.264 nan 8.290 nan 0.000 0.512 191 c N -1.970 116.663 118.600 0.055 0.000 3.320 191 c HA 0.510 5.080 4.570 -0.001 0.000 0.335 191 c C -0.681 173.465 174.090 0.094 0.000 1.430 191 c CA -0.735 55.636 56.329 0.070 0.000 1.271 191 c CB 1.030 43.581 42.510 0.069 0.000 1.609 191 c HN 0.824 nan 8.230 nan 0.000 0.457 192 Q N 0.808 120.668 119.800 0.101 0.000 2.283 192 Q HA 0.407 4.746 4.340 -0.001 0.000 0.301 192 Q C 1.063 177.164 176.000 0.168 0.000 1.063 192 Q CA 2.248 58.127 55.803 0.127 0.000 0.952 192 Q CB 0.214 29.020 28.738 0.113 0.000 1.166 192 Q HN 1.540 nan 8.270 nan 0.000 0.381 193 G N 2.397 111.321 108.800 0.207 0.000 2.213 193 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.236 193 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.236 193 G C 0.539 175.648 174.900 0.348 0.000 0.991 193 G CA 0.200 45.480 45.100 0.301 0.000 0.629 193 G HN 0.635 nan 8.290 nan 0.000 0.517 194 D N 0.902 121.438 120.400 0.227 0.000 2.271 194 D HA 0.181 4.821 4.640 -0.001 0.000 0.206 194 D C 1.538 177.925 176.300 0.145 0.000 0.967 194 D CA 0.808 54.919 54.000 0.185 0.000 0.867 194 D CB -0.033 40.834 40.800 0.111 0.000 0.960 194 D HN 0.367 nan 8.370 nan 0.000 0.509 195 S N -0.521 115.265 115.700 0.143 0.000 2.553 195 S HA 0.213 4.682 4.470 -0.001 0.000 0.293 195 S C 1.605 176.209 174.600 0.008 0.000 1.296 195 S CA 1.008 59.276 58.200 0.114 0.000 1.046 195 S CB 0.691 64.063 63.200 0.287 0.000 0.810 195 S HN 0.503 nan 8.310 nan 0.000 0.505 196 G N 1.860 110.620 108.800 -0.066 0.000 2.320 196 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.242 196 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.242 196 G C 0.487 175.389 174.900 0.004 0.000 1.033 196 G CA 0.235 45.285 45.100 -0.083 0.000 0.620 196 G HN 1.167 nan 8.290 nan 0.000 0.517 197 G N 1.227 110.059 108.800 0.053 0.000 2.588 197 G HA2 0.608 4.567 3.960 -0.001 0.000 0.278 197 G HA3 0.608 4.567 3.960 -0.001 0.000 0.278 197 G C -1.948 172.958 174.900 0.010 0.000 1.307 197 G CA -0.144 44.990 45.100 0.055 0.000 1.016 197 G HN 0.443 nan 8.290 nan 0.000 0.503 198 P HA 0.295 nan 4.420 nan 0.000 0.281 198 P C -1.084 175.987 177.300 -0.383 0.000 1.249 198 P CA -0.524 62.404 63.100 -0.288 0.000 0.810 198 P CB 1.896 33.254 31.700 -0.571 0.000 1.008 199 L N 3.825 124.802 121.223 -0.410 0.000 2.294 199 L HA 0.376 4.716 4.340 -0.001 0.000 0.283 199 L C -0.403 176.246 176.870 -0.369 0.000 1.015 199 L CA -0.379 54.164 54.840 -0.496 0.000 0.831 199 L CB 0.187 41.725 42.059 -0.868 0.000 1.217 199 L HN 0.353 nan 8.230 nan 0.000 0.420 200 H N 4.446 123.452 119.070 -0.107 0.000 2.519 200 H HA 0.420 4.976 4.556 -0.001 0.000 0.316 200 H C -0.837 174.628 175.328 0.227 0.000 1.065 200 H CA -0.598 55.514 56.048 0.107 0.000 1.264 200 H CB 1.217 31.061 29.762 0.136 0.000 1.413 200 H HN 0.579 nan 8.280 nan 0.000 0.465 201 c N 3.888 122.657 118.600 0.281 0.000 2.455 201 c HA 0.214 4.783 4.570 -0.001 0.000 0.320 201 c C 0.356 174.439 174.090 -0.012 0.000 1.226 201 c CA -0.939 55.432 56.329 0.070 0.000 1.569 201 c CB 1.316 43.639 42.510 -0.313 0.000 2.200 201 c HN 0.653 nan 8.230 nan 0.000 0.491 202 L N 3.782 124.908 121.223 -0.162 0.000 2.315 202 L HA 0.673 5.012 4.340 -0.001 0.000 0.283 202 L C -0.310 176.425 176.870 -0.225 0.000 1.089 202 L CA 0.556 55.128 54.840 -0.445 0.000 0.833 202 L CB 0.568 42.284 42.059 -0.572 0.000 1.170 202 L HN 0.581 nan 8.230 nan 0.000 0.442 203 V N 6.533 126.353 119.914 -0.157 0.000 2.569 203 V HA 0.408 4.527 4.120 -0.001 0.000 0.301 203 V C 0.078 176.144 176.094 -0.046 0.000 1.044 203 V CA -0.596 61.660 62.300 -0.074 0.000 0.874 203 V CB 1.387 33.203 31.823 -0.011 0.000 1.002 203 V HN 0.944 nan 8.190 nan 0.000 0.424 204 N N 4.975 123.650 118.700 -0.041 0.000 2.727 204 N HA -0.211 4.528 4.740 -0.001 0.000 0.249 204 N C 1.015 176.505 175.510 -0.034 0.000 1.048 204 N CA 0.961 53.995 53.050 -0.027 0.000 0.714 204 N CB -0.858 37.625 38.487 -0.007 0.000 0.959 204 N HN 1.632 nan 8.380 nan 0.000 0.544 205 G N -0.885 107.877 108.800 -0.063 0.000 2.205 205 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.261 205 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.261 205 G C -0.139 174.722 174.900 -0.064 0.000 0.980 205 G CA 0.708 45.771 45.100 -0.061 0.000 0.632 205 G HN 0.606 nan 8.290 nan 0.000 0.533 206 Q N -0.500 119.260 119.800 -0.067 0.000 2.353 206 Q HA 0.620 4.959 4.340 -0.001 0.000 0.268 206 Q C -0.876 175.103 176.000 -0.035 0.000 1.045 206 Q CA -1.037 54.765 55.803 -0.003 0.000 0.811 206 Q CB 1.204 29.964 28.738 0.038 0.000 1.305 206 Q HN 0.248 nan 8.270 nan 0.000 0.447 207 Y N 0.928 121.301 120.300 0.122 0.000 2.359 207 Y HA 0.451 5.000 4.550 -0.001 0.000 0.330 207 Y C 0.314 176.346 175.900 0.220 0.000 1.143 207 Y CA 0.265 58.488 58.100 0.204 0.000 1.318 207 Y CB 1.407 40.034 38.460 0.279 0.000 1.234 207 Y HN 0.636 nan 8.280 nan 0.000 0.522 208 A N 2.241 125.281 122.820 0.367 0.000 2.454 208 A HA 0.707 5.027 4.320 -0.001 0.000 0.302 208 A C -1.416 176.385 177.584 0.363 0.000 1.079 208 A CA -0.825 51.406 52.037 0.323 0.000 0.731 208 A CB 1.035 20.202 19.000 0.279 0.000 1.299 208 A HN 0.464 nan 8.150 nan 0.000 0.413 209 V N 3.364 123.401 119.914 0.206 0.000 2.356 209 V HA 0.141 4.261 4.120 -0.001 0.000 0.258 209 V C 0.891 177.008 176.094 0.039 0.000 1.065 209 V CA 0.129 62.480 62.300 0.086 0.000 0.935 209 V CB -0.454 31.379 31.823 0.015 0.000 1.061 209 V HN 1.013 nan 8.190 nan 0.000 0.484 210 H N 3.133 122.161 119.070 -0.069 0.000 2.547 210 H HA 0.243 4.798 4.556 -0.001 0.000 0.272 210 H C 1.111 176.384 175.328 -0.092 0.000 0.971 210 H CA 0.684 56.691 56.048 -0.069 0.000 1.245 210 H CB 1.326 31.037 29.762 -0.086 0.000 1.440 210 H HN 0.691 nan 8.280 nan 0.000 0.540 211 G N 0.453 109.218 108.800 -0.057 0.000 2.563 211 G HA2 0.444 4.404 3.960 -0.001 0.000 0.302 211 G HA3 0.444 4.404 3.960 -0.001 0.000 0.302 211 G C -1.317 173.613 174.900 0.050 0.000 1.301 211 G CA -0.365 44.716 45.100 -0.030 0.000 0.965 211 G HN -0.025 nan 8.290 nan 0.000 0.480 212 V N 1.297 121.294 119.914 0.138 0.000 2.357 212 V HA 0.327 4.447 4.120 -0.001 0.000 0.284 212 V C 0.500 176.700 176.094 0.176 0.000 1.018 212 V CA -0.645 61.715 62.300 0.101 0.000 0.841 212 V CB 1.243 33.060 31.823 -0.010 0.000 0.991 212 V HN 0.814 nan 8.190 nan 0.000 0.437 213 T N 3.593 118.265 114.554 0.197 0.000 2.871 213 T HA 0.048 4.398 4.350 -0.001 0.000 0.296 213 T C 1.038 175.688 174.700 -0.083 0.000 0.998 213 T CA 0.869 62.936 62.100 -0.056 0.000 1.162 213 T CB 0.920 69.785 68.868 -0.006 0.000 0.947 213 T HN 0.836 nan 8.240 nan 0.000 0.536 214 S N 2.257 117.821 115.700 -0.227 0.000 3.039 214 S HA 0.452 4.921 4.470 -0.001 0.000 0.251 214 S C -0.170 174.490 174.600 0.100 0.000 1.064 214 S CA -0.398 57.836 58.200 0.057 0.000 0.822 214 S CB 0.223 63.427 63.200 0.007 0.000 0.802 214 S HN 0.687 nan 8.310 nan 0.000 0.519 215 F N 0.011 119.826 119.950 -0.225 0.000 2.741 215 F HA 0.729 5.256 4.527 -0.001 0.000 0.313 215 F C -0.216 175.493 175.800 -0.153 0.000 1.153 215 F CA -0.548 57.333 58.000 -0.199 0.000 0.931 215 F CB 1.143 40.012 39.000 -0.220 0.000 1.335 215 F HN 0.028 nan 8.300 nan 0.000 0.460 216 V N -0.641 119.436 119.914 0.272 0.000 5.704 216 V HA 0.576 4.696 4.120 -0.001 0.000 0.094 216 V C 0.852 177.274 176.094 0.547 0.000 0.856 216 V CA -0.291 62.212 62.300 0.339 0.000 1.342 216 V CB 0.485 32.414 31.823 0.176 0.000 2.430 216 V HN 0.817 nan 8.190 nan 0.000 0.384 217 R N -0.294 120.293 120.500 0.145 0.000 2.254 217 R HA 0.496 4.835 4.340 -0.001 0.000 0.193 217 R C 2.106 178.430 176.300 0.041 0.000 0.929 217 R CA 0.401 56.546 56.100 0.076 0.000 1.038 217 R CB 0.061 30.391 30.300 0.050 0.000 1.009 217 R HN 0.514 nan 8.270 nan 0.000 0.512 218 L N -0.029 121.206 121.223 0.019 0.000 2.217 218 L HA 0.088 4.428 4.340 -0.001 0.000 0.211 218 L C 0.978 177.851 176.870 0.006 0.000 1.107 218 L CA 0.790 55.627 54.840 -0.005 0.000 0.783 218 L CB -0.199 41.835 42.059 -0.042 0.000 0.919 218 L HN 0.324 nan 8.230 nan 0.000 0.442 219 G N -2.720 106.095 108.800 0.025 0.000 2.337 219 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.298 219 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.298 219 G C -0.634 174.295 174.900 0.048 0.000 1.335 219 G CA -0.506 44.613 45.100 0.032 0.000 0.875 219 G HN -0.182 nan 8.290 nan 0.000 0.579 220 c N 0.243 118.872 118.600 0.049 0.000 2.511 220 c HA 0.510 5.079 4.570 -0.001 0.000 0.300 220 c C 0.626 174.745 174.090 0.049 0.000 1.393 220 c CA 0.534 56.898 56.329 0.058 0.000 1.637 220 c CB -2.466 40.076 42.510 0.054 0.000 1.637 220 c HN 1.124 nan 8.230 nan 0.000 0.595 221 V N -0.602 119.301 119.914 -0.018 0.000 2.323 221 V HA -0.030 4.089 4.120 -0.001 0.000 0.272 221 V C -0.019 176.017 176.094 -0.096 0.000 1.806 221 V CA -0.607 61.655 62.300 -0.063 0.000 0.734 221 V CB -0.758 31.012 31.823 -0.090 0.000 1.276 221 V HN 0.303 nan 8.190 nan 0.000 0.470 222 T N 6.153 120.643 114.554 -0.105 0.000 2.908 222 T HA 0.330 4.679 4.350 -0.001 0.000 0.301 222 T C 0.981 175.534 174.700 -0.246 0.000 1.019 222 T CA 0.862 62.880 62.100 -0.136 0.000 1.152 222 T CB 0.058 68.856 68.868 -0.115 0.000 0.966 222 T HN 0.895 nan 8.240 nan 0.000 0.540 223 R N 0.340 120.653 120.500 -0.312 0.000 3.878 223 R HA -0.126 4.213 4.340 -0.001 0.000 0.330 223 R C -0.447 175.557 176.300 -0.493 0.000 1.186 223 R CA 0.629 56.354 56.100 -0.625 0.000 0.885 223 R CB -1.020 28.699 30.300 -0.969 0.000 1.377 223 R HN 0.426 nan 8.270 nan 0.000 0.523 224 K N 0.466 120.682 120.400 -0.306 0.000 2.762 224 K HA 0.255 4.575 4.320 -0.001 0.000 0.180 224 K C -2.430 174.232 176.600 0.103 0.000 1.067 224 K CA -1.650 54.404 56.287 -0.387 0.000 0.973 224 K CB 1.561 33.746 32.500 -0.525 0.000 1.290 224 K HN 0.028 nan 8.250 nan 0.000 0.604 225 P HA -0.022 nan 4.420 nan 0.000 0.269 225 P C -0.092 177.401 177.300 0.322 0.000 1.217 225 P CA 0.057 63.335 63.100 0.297 0.000 0.783 225 P CB 0.393 32.278 31.700 0.307 0.000 0.898 226 T N 0.816 115.453 114.554 0.139 0.000 2.930 226 T HA 0.207 4.557 4.350 -0.001 0.000 0.306 226 T C 0.297 174.790 174.700 -0.345 0.000 1.045 226 T CA -0.054 61.977 62.100 -0.116 0.000 1.134 226 T CB 0.083 68.854 68.868 -0.162 0.000 0.961 226 T HN 0.105 nan 8.240 nan 0.000 0.545 227 V N 3.895 123.330 119.914 -0.799 0.000 2.513 227 V HA 0.626 4.746 4.120 -0.001 0.000 0.299 227 V C -0.744 174.749 176.094 -1.002 0.000 1.035 227 V CA -0.789 60.963 62.300 -0.913 0.000 0.889 227 V CB 1.143 31.959 31.823 -1.679 0.000 0.988 227 V HN 0.731 nan 8.190 nan 0.000 0.440 228 F N 0.403 120.162 119.950 -0.318 0.000 2.551 228 F HA 0.495 5.022 4.527 -0.000 0.000 0.316 228 F C 0.685 176.409 175.800 -0.128 0.000 1.089 228 F CA -0.805 57.086 58.000 -0.182 0.000 0.915 228 F CB 1.757 40.687 39.000 -0.116 0.000 1.186 228 F HN 0.316 nan 8.300 nan 0.000 0.456 229 T N 1.956 116.552 114.554 0.071 0.000 2.902 229 T HA 0.073 4.423 4.350 -0.001 0.000 0.301 229 T C 0.303 175.064 174.700 0.103 0.000 1.012 229 T CA -0.202 61.921 62.100 0.039 0.000 1.151 229 T CB 0.112 68.923 68.868 -0.095 0.000 0.946 229 T HN 0.485 nan 8.240 nan 0.000 0.542 230 R N 3.671 124.256 120.500 0.142 0.000 2.291 230 R HA 0.181 4.520 4.340 -0.001 0.000 0.333 230 R C 1.028 177.438 176.300 0.184 0.000 1.082 230 R CA -0.285 55.891 56.100 0.127 0.000 0.948 230 R CB -0.077 30.269 30.300 0.076 0.000 1.009 230 R HN 0.526 nan 8.270 nan 0.000 0.460 231 V N 3.123 123.100 119.914 0.105 0.000 2.392 231 V HA -0.288 3.831 4.120 -0.001 0.000 0.249 231 V C 2.161 178.316 176.094 0.102 0.000 1.059 231 V CA 2.323 64.688 62.300 0.108 0.000 1.051 231 V CB -0.451 31.378 31.823 0.009 0.000 0.658 231 V HN 0.946 nan 8.190 nan 0.000 0.455 232 S N 0.684 116.384 115.700 -0.000 0.000 2.507 232 S HA 0.005 4.475 4.470 -0.001 0.000 0.235 232 S C 1.810 176.391 174.600 -0.032 0.000 0.988 232 S CA 1.001 59.179 58.200 -0.035 0.000 0.944 232 S CB -0.271 62.882 63.200 -0.079 0.000 0.762 232 S HN 0.577 nan 8.310 nan 0.000 0.526 233 A N -0.121 122.670 122.820 -0.049 0.000 2.123 233 A HA 0.332 4.651 4.320 -0.001 0.000 0.214 233 A C 1.084 178.423 177.584 -0.408 0.000 1.152 233 A CA 0.256 52.138 52.037 -0.259 0.000 0.728 233 A CB -0.426 18.327 19.000 -0.412 0.000 0.814 233 A HN 0.642 nan 8.150 nan 0.000 0.464 234 Y N -0.952 119.377 120.300 0.050 0.000 2.612 234 Y HA 0.261 4.811 4.550 -0.001 0.000 0.250 234 Y C 1.518 177.529 175.900 0.184 0.000 1.175 234 Y CA -0.862 57.332 58.100 0.156 0.000 1.205 234 Y CB 0.320 38.885 38.460 0.175 0.000 1.201 234 Y HN 0.127 nan 8.280 nan 0.000 0.532 235 I N -0.605 120.067 120.570 0.170 0.000 2.208 235 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 235 I C 2.055 178.225 176.117 0.088 0.000 1.097 235 I CA 1.406 62.767 61.300 0.103 0.000 1.363 235 I CB -1.133 36.887 38.000 0.033 0.000 1.051 235 I HN 0.152 nan 8.210 nan 0.000 0.413 236 S N -0.238 115.518 115.700 0.094 0.000 2.368 236 S HA -0.223 4.246 4.470 -0.001 0.000 0.224 236 S C 1.679 176.338 174.600 0.099 0.000 1.029 236 S CA 1.217 59.458 58.200 0.068 0.000 0.988 236 S CB -0.502 62.734 63.200 0.059 0.000 0.838 236 S HN 0.597 nan 8.310 nan 0.000 0.462 237 W N 2.397 123.721 121.300 0.040 0.000 2.335 237 W HA -0.131 4.529 4.660 -0.001 0.000 0.311 237 W C 1.711 178.225 176.519 -0.009 0.000 1.213 237 W CA 1.202 58.580 57.345 0.054 0.000 1.274 237 W CB -0.594 29.001 29.460 0.225 0.000 1.148 237 W HN 0.189 nan 8.180 nan 0.000 0.498 238 I N 0.867 121.454 120.570 0.029 0.000 2.127 238 I HA -0.421 3.748 4.170 -0.001 0.000 0.241 238 I C 2.124 178.001 176.117 -0.400 0.000 1.075 238 I CA 2.305 63.435 61.300 -0.283 0.000 1.334 238 I CB -0.957 37.025 38.000 -0.029 0.000 1.040 238 I HN 0.116 nan 8.210 nan 0.000 0.405 239 N N 0.541 119.103 118.700 -0.229 0.000 2.166 239 N HA -0.183 4.557 4.740 -0.001 0.000 0.186 239 N C 1.528 176.880 175.510 -0.265 0.000 1.019 239 N CA 1.379 54.296 53.050 -0.222 0.000 0.856 239 N CB -0.266 38.149 38.487 -0.120 0.000 0.993 239 N HN 0.429 nan 8.380 nan 0.000 0.426 240 N N 0.142 118.680 118.700 -0.269 0.000 2.142 240 N HA -0.097 4.642 4.740 -0.001 0.000 0.186 240 N C 1.657 176.949 175.510 -0.365 0.000 1.023 240 N CA 0.686 53.580 53.050 -0.259 0.000 0.852 240 N CB 0.103 38.471 38.487 -0.199 0.000 0.998 240 N HN -0.017 nan 8.380 nan 0.000 0.424 241 V N 1.689 121.240 119.914 -0.604 0.000 2.261 241 V HA -0.209 3.911 4.120 -0.001 0.000 0.246 241 V C 2.126 177.875 176.094 -0.575 0.000 1.047 241 V CA 1.462 63.374 62.300 -0.646 0.000 1.015 241 V CB -0.436 30.778 31.823 -1.015 0.000 0.642 241 V HN 0.291 nan 8.190 nan 0.000 0.446 242 I N 0.420 120.549 120.570 -0.736 0.000 2.208 242 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 242 I C 2.610 178.561 176.117 -0.277 0.000 1.097 242 I CA 1.616 62.461 61.300 -0.758 0.000 1.363 242 I CB -0.532 37.017 38.000 -0.753 0.000 1.051 242 I HN 0.303 nan 8.210 nan 0.000 0.413 243 A N 0.281 122.964 122.820 -0.230 0.000 1.969 243 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 243 A C 2.277 179.820 177.584 -0.069 0.000 1.169 243 A CA 1.812 53.781 52.037 -0.113 0.000 0.635 243 A CB -0.553 18.381 19.000 -0.110 0.000 0.810 243 A HN 0.514 nan 8.150 nan 0.000 0.445 244 S N -0.857 114.787 115.700 -0.093 0.000 2.577 244 S HA 0.199 4.669 4.470 -0.001 0.000 0.219 244 S C 0.403 175.009 174.600 0.010 0.000 0.962 244 S CA -0.595 57.578 58.200 -0.044 0.000 0.921 244 S CB -0.216 62.946 63.200 -0.063 0.000 0.789 244 S HN 0.509 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.739 118.700 0.065 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.164 53.050 0.190 0.000 0.885 245 N CB 0.000 38.715 38.487 0.379 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667