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 3i1r_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.636 177.584 0.087 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 K N -2.607 117.832 120.400 0.064 0.000 9.075 2 K HA -0.254 4.066 4.320 -0.000 0.000 0.427 2 K C 1.161 177.848 176.600 0.146 0.000 0.528 2 K CA 2.379 58.724 56.287 0.096 0.000 1.510 2 K CB -1.815 30.745 32.500 0.101 0.000 0.798 2 K HN 0.909 nan 8.250 nan 0.000 1.089 3 L N 1.320 122.667 121.223 0.207 0.000 2.012 3 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 3 L C 2.514 179.396 176.870 0.019 0.000 1.073 3 L CA 2.626 57.674 54.840 0.347 0.000 0.748 3 L CB -1.654 40.752 42.059 0.577 0.000 0.891 3 L HN 0.598 nan 8.230 nan 0.000 0.431 4 H N 0.491 119.153 119.070 -0.679 0.000 2.321 4 H HA -0.190 4.366 4.556 -0.000 0.000 0.295 4 H C 1.828 176.893 175.328 -0.440 0.000 1.102 4 H CA 2.084 57.299 56.048 -1.388 0.000 1.266 4 H CB 0.049 29.072 29.762 -1.233 0.000 1.363 4 H HN 0.343 nan 8.280 nan 0.000 0.492 5 D N -0.577 119.819 120.400 -0.006 0.000 2.117 5 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 5 D C 2.119 178.482 176.300 0.105 0.000 0.982 5 D CA 1.011 55.034 54.000 0.039 0.000 0.828 5 D CB -0.809 40.001 40.800 0.017 0.000 0.967 5 D HN 0.431 nan 8.370 nan 0.000 0.464 6 Y N 0.516 120.847 120.300 0.052 0.000 2.256 6 Y HA -0.308 4.242 4.550 -0.000 0.000 0.288 6 Y C 2.203 178.138 175.900 0.058 0.000 1.155 6 Y CA 1.273 59.411 58.100 0.064 0.000 1.203 6 Y CB -0.574 37.955 38.460 0.115 0.000 0.980 6 Y HN 0.050 nan 8.280 nan 0.000 0.530 7 Y N 1.182 121.442 120.300 -0.067 0.000 2.145 7 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 7 Y C 2.056 177.876 175.900 -0.132 0.000 1.145 7 Y CA 1.970 59.999 58.100 -0.118 0.000 1.148 7 Y CB -0.193 38.303 38.460 0.061 0.000 0.981 7 Y HN -0.026 nan 8.280 nan 0.000 0.507 8 K N 0.791 121.119 120.400 -0.119 0.000 1.993 8 K HA -0.121 4.199 4.320 -0.000 0.000 0.220 8 K C 0.201 176.669 176.600 -0.220 0.000 1.028 8 K CA 1.115 57.295 56.287 -0.178 0.000 0.994 8 K CB -1.427 31.065 32.500 -0.012 0.000 0.788 8 K HN 0.416 nan 8.250 nan 0.000 0.445 9 D N 3.154 123.473 120.400 -0.136 0.000 2.383 9 D HA 0.001 4.641 4.640 -0.000 0.000 0.275 9 D C -0.432 175.731 176.300 -0.228 0.000 1.344 9 D CA 0.505 54.426 54.000 -0.132 0.000 0.984 9 D CB -0.111 40.652 40.800 -0.061 0.000 1.104 9 D HN 0.231 nan 8.370 nan 0.000 0.524 10 E N 0.189 120.231 120.200 -0.263 0.000 8.070 10 E HA -0.160 4.190 4.350 -0.000 0.000 0.467 10 E C 0.115 176.381 176.600 -0.557 0.000 0.799 10 E CA 0.332 56.502 56.400 -0.384 0.000 1.432 10 E CB -0.321 29.104 29.700 -0.458 0.000 0.984 10 E HN 0.373 nan 8.360 nan 0.000 0.262 11 V N -0.451 119.178 119.914 -0.476 0.000 0.605 11 V HA -0.386 3.734 4.120 -0.000 0.000 0.092 11 V C 1.499 177.402 176.094 -0.318 0.000 1.711 11 V CA 1.960 63.990 62.300 -0.451 0.000 3.356 11 V CB -1.802 29.653 31.823 -0.613 0.000 0.637 11 V HN 0.822 nan 8.190 nan 0.000 0.655 12 V N 1.481 121.132 119.914 -0.439 0.000 2.295 12 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 12 V C 2.458 178.463 176.094 -0.148 0.000 1.049 12 V CA 3.824 65.953 62.300 -0.285 0.000 1.024 12 V CB -0.549 31.054 31.823 -0.366 0.000 0.648 12 V HN 0.891 nan 8.190 nan 0.000 0.447 13 K N 0.922 121.217 120.400 -0.175 0.000 2.059 13 K HA -0.272 4.048 4.320 -0.000 0.000 0.212 13 K C 2.258 178.795 176.600 -0.105 0.000 1.050 13 K CA 2.528 58.743 56.287 -0.120 0.000 0.927 13 K CB -0.853 31.570 32.500 -0.128 0.000 0.714 13 K HN 0.444 nan 8.250 nan 0.000 0.447 14 K N 0.480 120.800 120.400 -0.133 0.000 2.002 14 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 14 K C 2.242 178.788 176.600 -0.089 0.000 1.048 14 K CA 1.922 58.143 56.287 -0.110 0.000 0.930 14 K CB -0.433 31.995 32.500 -0.120 0.000 0.714 14 K HN 0.323 nan 8.250 nan 0.000 0.438 15 L N 0.428 121.628 121.223 -0.038 0.000 2.027 15 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 15 L C 2.688 179.559 176.870 0.001 0.000 1.074 15 L CA 0.687 55.554 54.840 0.046 0.000 0.745 15 L CB -0.394 41.810 42.059 0.241 0.000 0.898 15 L HN 0.152 nan 8.230 nan 0.000 0.433 16 M N -0.020 119.605 119.600 0.043 0.000 2.124 16 M HA -0.296 4.184 4.480 -0.000 0.000 0.253 16 M C 2.555 178.794 176.300 -0.102 0.000 1.077 16 M CA 2.778 58.094 55.300 0.026 0.000 1.085 16 M CB -1.530 31.092 32.600 0.037 0.000 1.320 16 M HN 0.528 nan 8.290 nan 0.000 0.404 17 T N -2.981 111.503 114.554 -0.116 0.000 2.942 17 T HA -0.049 4.301 4.350 -0.000 0.000 0.265 17 T C 1.682 176.238 174.700 -0.240 0.000 1.062 17 T CA 1.098 63.111 62.100 -0.145 0.000 1.139 17 T CB -0.232 68.567 68.868 -0.114 0.000 0.883 17 T HN 0.430 nan 8.240 nan 0.000 0.468 18 E N 0.196 120.193 120.200 -0.338 0.000 2.118 18 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 18 E C 0.555 176.647 176.600 -0.847 0.000 0.992 18 E CA 1.141 57.166 56.400 -0.625 0.000 0.804 18 E CB -0.116 29.092 29.700 -0.820 0.000 0.741 18 E HN 0.724 nan 8.360 nan 0.000 0.458 19 F N 0.525 120.246 119.950 -0.382 0.000 2.775 19 F HA 0.107 4.634 4.527 -0.000 0.000 0.313 19 F C -0.023 175.465 175.800 -0.519 0.000 1.121 19 F CA -0.631 57.059 58.000 -0.517 0.000 1.206 19 F CB 0.142 38.610 39.000 -0.887 0.000 1.052 19 F HN -0.135 nan 8.300 nan 0.000 0.524 20 N N 0.302 118.868 118.700 -0.223 0.000 2.823 20 N HA -0.330 4.410 4.740 -0.000 0.000 0.287 20 N C -0.816 174.672 175.510 -0.037 0.000 1.007 20 N CA 0.603 53.584 53.050 -0.114 0.000 0.840 20 N CB -1.967 36.484 38.487 -0.059 0.000 0.944 20 N HN 0.261 nan 8.380 nan 0.000 0.590 21 Y N 0.456 120.806 120.300 0.083 0.000 2.385 21 Y HA 0.118 4.668 4.550 -0.000 0.000 0.346 21 Y C 2.016 177.934 175.900 0.031 0.000 1.270 21 Y CA -0.578 57.555 58.100 0.054 0.000 1.472 21 Y CB 0.217 38.708 38.460 0.051 0.000 1.354 21 Y HN 0.343 nan 8.280 nan 0.000 0.611 22 N N -0.375 118.447 118.700 0.203 0.000 2.176 22 N HA -0.076 4.664 4.740 -0.000 0.000 0.187 22 N C 0.044 175.607 175.510 0.088 0.000 1.043 22 N CA 0.756 53.870 53.050 0.107 0.000 0.851 22 N CB -0.026 38.503 38.487 0.070 0.000 1.018 22 N HN 0.416 nan 8.380 nan 0.000 0.436 23 S N 0.136 115.877 115.700 0.069 0.000 2.565 23 S HA 0.193 4.663 4.470 -0.000 0.000 0.290 23 S C 1.116 175.740 174.600 0.041 0.000 1.150 23 S CA -0.793 57.431 58.200 0.041 0.000 1.058 23 S CB 1.777 64.984 63.200 0.012 0.000 1.032 23 S HN 0.169 nan 8.310 nan 0.000 0.510 24 V N 5.463 125.401 119.914 0.040 0.000 2.720 24 V HA -0.075 4.045 4.120 -0.000 0.000 0.256 24 V C 1.756 177.852 176.094 0.003 0.000 1.082 24 V CA 1.529 63.854 62.300 0.041 0.000 1.101 24 V CB -0.753 31.090 31.823 0.033 0.000 0.693 24 V HN 0.891 nan 8.190 nan 0.000 0.479 25 M N -0.105 119.488 119.600 -0.012 0.000 2.229 25 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 25 M C 2.247 178.491 176.300 -0.093 0.000 1.063 25 M CA 1.867 57.152 55.300 -0.024 0.000 1.114 25 M CB -1.020 31.570 32.600 -0.016 0.000 1.387 25 M HN 0.555 nan 8.290 nan 0.000 0.420 26 Q N 0.325 120.022 119.800 -0.170 0.000 2.541 26 Q HA -0.015 4.325 4.340 -0.000 0.000 0.215 26 Q C 0.075 175.685 176.000 -0.651 0.000 0.977 26 Q CA 0.049 55.627 55.803 -0.374 0.000 0.934 26 Q CB 0.280 28.781 28.738 -0.395 0.000 0.988 26 Q HN 0.168 nan 8.270 nan 0.000 0.521 27 V N 2.770 122.482 119.914 -0.338 0.000 2.455 27 V HA 0.186 4.306 4.120 -0.000 0.000 0.273 27 V C -2.204 173.877 176.094 -0.022 0.000 1.045 27 V CA -2.139 60.061 62.300 -0.168 0.000 0.976 27 V CB 0.944 32.816 31.823 0.081 0.000 0.993 27 V HN 0.190 nan 8.190 nan 0.000 0.475 28 P HA 0.108 nan 4.420 nan 0.000 0.264 28 P C -1.084 176.342 177.300 0.210 0.000 1.179 28 P CA 0.370 63.508 63.100 0.063 0.000 0.763 28 P CB 0.167 31.919 31.700 0.086 0.000 0.806 29 R N 0.818 121.402 120.500 0.140 0.000 2.651 29 R HA 0.572 4.912 4.340 -0.000 0.000 0.278 29 R C -1.350 174.913 176.300 -0.062 0.000 1.010 29 R CA -1.220 54.952 56.100 0.120 0.000 0.896 29 R CB 0.900 31.289 30.300 0.148 0.000 1.211 29 R HN 0.177 nan 8.270 nan 0.000 0.456 30 V N 3.506 123.298 119.914 -0.202 0.000 2.425 30 V HA -0.041 4.079 4.120 -0.000 0.000 0.276 30 V C 1.192 177.054 176.094 -0.386 0.000 1.017 30 V CA 0.792 62.870 62.300 -0.369 0.000 1.062 30 V CB 0.552 31.950 31.823 -0.709 0.000 0.997 30 V HN 1.048 nan 8.190 nan 0.000 0.476 31 E N 6.206 126.248 120.200 -0.263 0.000 2.140 31 E HA 0.071 4.421 4.350 -0.000 0.000 0.191 31 E C 0.349 176.810 176.600 -0.231 0.000 0.973 31 E CA 0.617 56.898 56.400 -0.198 0.000 0.829 31 E CB 0.329 29.957 29.700 -0.121 0.000 0.781 31 E HN 0.815 nan 8.360 nan 0.000 0.466 32 K N -0.231 120.015 120.400 -0.257 0.000 2.610 32 K HA 0.332 4.652 4.320 -0.000 0.000 0.267 32 K C -1.519 174.938 176.600 -0.237 0.000 0.943 32 K CA -0.574 55.566 56.287 -0.245 0.000 0.862 32 K CB 0.695 33.097 32.500 -0.164 0.000 1.376 32 K HN -0.042 nan 8.250 nan 0.000 0.412 33 I N 3.021 123.438 120.570 -0.256 0.000 2.354 33 I HA 0.240 4.410 4.170 -0.000 0.000 0.286 33 I C -0.563 175.432 176.117 -0.204 0.000 1.007 33 I CA -0.744 60.432 61.300 -0.207 0.000 1.167 33 I CB 1.988 39.863 38.000 -0.208 0.000 1.320 33 I HN 0.713 nan 8.210 nan 0.000 0.458 34 T N 5.885 120.354 114.554 -0.142 0.000 2.749 34 T HA 0.658 5.008 4.350 -0.000 0.000 0.287 34 T C -0.430 174.192 174.700 -0.130 0.000 0.970 34 T CA -0.759 61.257 62.100 -0.141 0.000 0.980 34 T CB 0.890 69.699 68.868 -0.099 0.000 0.924 34 T HN 0.300 nan 8.240 nan 0.000 0.456 35 L N 1.613 122.727 121.223 -0.182 0.000 2.333 35 L HA 0.821 5.161 4.340 -0.000 0.000 0.280 35 L C -0.340 176.457 176.870 -0.122 0.000 1.004 35 L CA -0.990 53.761 54.840 -0.148 0.000 0.820 35 L CB 0.908 42.828 42.059 -0.232 0.000 1.247 35 L HN 0.693 nan 8.230 nan 0.000 0.416 36 N N 2.839 121.491 118.700 -0.079 0.000 2.380 36 N HA 0.737 5.477 4.740 -0.000 0.000 0.290 36 N C -0.234 175.240 175.510 -0.060 0.000 1.236 36 N CA -0.791 52.215 53.050 -0.074 0.000 0.780 36 N CB 1.862 40.310 38.487 -0.065 0.000 1.438 36 N HN 0.692 nan 8.380 nan 0.000 0.491 37 M N -0.018 119.543 119.600 -0.064 0.000 3.150 37 M HA 0.381 4.861 4.480 -0.000 0.000 0.198 37 M C 0.106 176.368 176.300 -0.064 0.000 1.867 37 M CA 0.422 55.688 55.300 -0.057 0.000 1.442 37 M CB -0.294 32.270 32.600 -0.061 0.000 1.090 37 M HN 0.770 nan 8.290 nan 0.000 0.600 38 G N 1.735 110.488 108.800 -0.080 0.000 2.828 38 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.262 38 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.262 38 G C 0.192 175.032 174.900 -0.100 0.000 1.033 38 G CA 0.177 45.218 45.100 -0.099 0.000 1.248 38 G HN 0.357 nan 8.290 nan 0.000 0.551 39 V N 2.639 122.491 119.914 -0.104 0.000 2.282 39 V HA 0.119 4.239 4.120 -0.000 0.000 0.249 39 V C 2.823 178.853 176.094 -0.106 0.000 1.057 39 V CA 4.155 66.397 62.300 -0.097 0.000 1.032 39 V CB -0.626 31.134 31.823 -0.105 0.000 0.645 39 V HN 2.799 nan 8.190 nan 0.000 0.447 40 G N -0.877 107.836 108.800 -0.145 0.000 2.562 40 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.241 40 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.241 40 G C 0.840 175.668 174.900 -0.120 0.000 1.120 40 G CA 0.637 45.641 45.100 -0.161 0.000 0.673 40 G HN 0.567 nan 8.290 nan 0.000 0.519 41 E N 0.709 120.856 120.200 -0.088 0.000 2.474 41 E HA 0.459 4.809 4.350 -0.000 0.000 0.195 41 E C 2.404 178.965 176.600 -0.066 0.000 1.039 41 E CA 0.807 57.174 56.400 -0.054 0.000 0.881 41 E CB 0.032 29.713 29.700 -0.032 0.000 0.970 41 E HN 0.775 nan 8.360 nan 0.000 0.486 42 A N 1.649 124.397 122.820 -0.119 0.000 2.121 42 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 42 A C 2.210 179.697 177.584 -0.161 0.000 1.154 42 A CA 0.578 52.531 52.037 -0.140 0.000 0.679 42 A CB -0.903 17.983 19.000 -0.190 0.000 0.795 42 A HN 0.409 nan 8.150 nan 0.000 0.458 43 I N -2.982 117.488 120.570 -0.167 0.000 2.315 43 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 43 I C 2.110 178.320 176.117 0.155 0.000 1.125 43 I CA 1.694 63.024 61.300 0.049 0.000 1.392 43 I CB -0.463 37.635 38.000 0.164 0.000 1.065 43 I HN 0.209 nan 8.210 nan 0.000 0.424 44 A N 0.809 123.665 122.820 0.061 0.000 1.997 44 A HA 0.101 4.421 4.320 -0.000 0.000 0.214 44 A C 0.624 178.227 177.584 0.032 0.000 1.458 44 A CA 0.374 52.444 52.037 0.055 0.000 0.692 44 A CB -0.427 18.596 19.000 0.037 0.000 1.145 44 A HN 0.382 nan 8.150 nan 0.000 0.515 45 D N 1.590 121.992 120.400 0.005 0.000 2.470 45 D HA 0.151 4.791 4.640 -0.000 0.000 0.226 45 D C 1.191 177.477 176.300 -0.022 0.000 1.196 45 D CA -0.139 53.857 54.000 -0.007 0.000 0.979 45 D CB 0.867 41.659 40.800 -0.015 0.000 1.059 45 D HN 0.408 nan 8.370 nan 0.000 0.515 46 K N 2.485 122.880 120.400 -0.008 0.000 2.160 46 K HA -0.263 4.057 4.320 -0.000 0.000 0.206 46 K C 1.423 178.005 176.600 -0.030 0.000 1.047 46 K CA 1.180 57.455 56.287 -0.020 0.000 0.930 46 K CB -0.081 32.428 32.500 0.014 0.000 0.720 46 K HN 0.275 nan 8.250 nan 0.000 0.450 47 K N 0.619 121.007 120.400 -0.020 0.000 2.228 47 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 47 K C 2.153 178.735 176.600 -0.030 0.000 1.051 47 K CA 0.263 56.536 56.287 -0.022 0.000 0.960 47 K CB -0.035 32.456 32.500 -0.015 0.000 0.743 47 K HN 0.066 nan 8.250 nan 0.000 0.458 48 L N 1.599 122.801 121.223 -0.034 0.000 2.042 48 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 48 L C 2.106 178.947 176.870 -0.048 0.000 1.076 48 L CA 1.309 56.126 54.840 -0.039 0.000 0.749 48 L CB -0.620 41.415 42.059 -0.040 0.000 0.893 48 L HN 0.275 nan 8.230 nan 0.000 0.432 49 L N -0.552 120.635 121.223 -0.061 0.000 2.046 49 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 49 L C 1.985 178.821 176.870 -0.057 0.000 1.077 49 L CA 1.867 56.665 54.840 -0.071 0.000 0.747 49 L CB -1.055 40.949 42.059 -0.092 0.000 0.896 49 L HN 0.300 nan 8.230 nan 0.000 0.432 50 D N -0.402 119.970 120.400 -0.047 0.000 2.190 50 D HA -0.188 4.452 4.640 -0.000 0.000 0.200 50 D C 1.956 178.233 176.300 -0.038 0.000 0.992 50 D CA 1.063 55.039 54.000 -0.040 0.000 0.854 50 D CB -0.288 40.493 40.800 -0.031 0.000 0.936 50 D HN 0.416 nan 8.370 nan 0.000 0.462 51 N N 0.276 118.953 118.700 -0.038 0.000 2.106 51 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 51 N C 1.767 177.253 175.510 -0.039 0.000 1.029 51 N CA 1.225 54.254 53.050 -0.035 0.000 0.848 51 N CB -0.218 38.249 38.487 -0.033 0.000 1.007 51 N HN 0.132 nan 8.380 nan 0.000 0.423 52 A N 0.933 123.727 122.820 -0.045 0.000 1.972 52 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 52 A C 2.312 179.862 177.584 -0.057 0.000 1.169 52 A CA 1.883 53.890 52.037 -0.049 0.000 0.635 52 A CB -0.512 18.455 19.000 -0.055 0.000 0.810 52 A HN 0.356 nan 8.150 nan 0.000 0.446 53 A N -0.219 122.568 122.820 -0.056 0.000 1.843 53 A HA 0.315 4.635 4.320 -0.000 0.000 0.213 53 A C 2.491 180.042 177.584 -0.055 0.000 1.202 53 A CA 1.628 53.630 52.037 -0.059 0.000 0.607 53 A CB -1.237 17.730 19.000 -0.056 0.000 0.847 53 A HN 1.149 nan 8.150 nan 0.000 0.445 54 A N -0.165 122.628 122.820 -0.045 0.000 2.093 54 A HA -0.255 4.065 4.320 -0.000 0.000 0.222 54 A C 1.653 179.212 177.584 -0.041 0.000 1.162 54 A CA 2.326 54.340 52.037 -0.038 0.000 0.655 54 A CB -0.708 18.273 19.000 -0.031 0.000 0.805 54 A HN 0.516 nan 8.150 nan 0.000 0.461 55 D N -0.387 119.985 120.400 -0.047 0.000 2.091 55 D HA -0.039 4.601 4.640 -0.000 0.000 0.199 55 D C 1.894 178.145 176.300 -0.082 0.000 0.980 55 D CA 0.877 54.846 54.000 -0.052 0.000 0.831 55 D CB -0.234 40.539 40.800 -0.045 0.000 0.987 55 D HN 0.393 nan 8.370 nan 0.000 0.460 56 L N 0.424 121.591 121.223 -0.094 0.000 2.131 56 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 56 L C 2.384 179.190 176.870 -0.107 0.000 1.092 56 L CA 0.857 55.623 54.840 -0.124 0.000 0.759 56 L CB -0.402 41.585 42.059 -0.121 0.000 0.903 56 L HN 0.015 nan 8.230 nan 0.000 0.435 57 A N 0.298 123.071 122.820 -0.078 0.000 1.884 57 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 57 A C 2.481 180.036 177.584 -0.047 0.000 1.197 57 A CA 2.407 54.409 52.037 -0.058 0.000 0.637 57 A CB -0.806 18.168 19.000 -0.043 0.000 0.827 57 A HN 0.449 nan 8.150 nan 0.000 0.450 58 A N -0.625 122.169 122.820 -0.043 0.000 1.898 58 A HA 0.072 4.392 4.320 -0.000 0.000 0.214 58 A C 2.114 179.682 177.584 -0.027 0.000 1.183 58 A CA 1.247 53.270 52.037 -0.024 0.000 0.622 58 A CB -0.583 18.410 19.000 -0.011 0.000 0.824 58 A HN 0.490 nan 8.150 nan 0.000 0.444 59 I N 0.678 121.197 120.570 -0.085 0.000 2.264 59 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 59 I C 1.159 177.275 176.117 -0.003 0.000 1.111 59 I CA 1.217 62.426 61.300 -0.151 0.000 1.382 59 I CB -0.228 37.518 38.000 -0.424 0.000 1.060 59 I HN 0.423 nan 8.210 nan 0.000 0.418 60 S N -0.103 115.567 115.700 -0.049 0.000 2.513 60 S HA 0.522 4.992 4.470 -0.000 0.000 0.299 60 S C 0.978 175.562 174.600 -0.027 0.000 1.087 60 S CA -0.293 57.878 58.200 -0.048 0.000 1.012 60 S CB 1.726 64.793 63.200 -0.222 0.000 1.044 60 S HN 0.325 nan 8.310 nan 0.000 0.485 61 G N 1.830 110.635 108.800 0.008 0.000 2.805 61 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.227 61 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.227 61 G C 0.624 175.517 174.900 -0.012 0.000 1.143 61 G CA 1.470 46.578 45.100 0.012 0.000 0.759 61 G HN 0.727 nan 8.290 nan 0.000 0.634 62 Q N -1.825 117.952 119.800 -0.038 0.000 3.249 62 Q HA 0.330 4.670 4.340 -0.000 0.000 0.356 62 Q C -0.587 175.382 176.000 -0.052 0.000 0.851 62 Q CA -0.780 55.001 55.803 -0.037 0.000 0.846 62 Q CB 0.755 29.476 28.738 -0.029 0.000 1.530 62 Q HN 0.249 nan 8.270 nan 0.000 0.443 63 K N 2.521 122.893 120.400 -0.046 0.000 2.278 63 K HA 0.263 4.583 4.320 -0.000 0.000 0.289 63 K C -2.207 174.360 176.600 -0.056 0.000 1.080 63 K CA -1.235 55.025 56.287 -0.045 0.000 0.934 63 K CB 0.120 32.599 32.500 -0.035 0.000 1.093 63 K HN 0.111 nan 8.250 nan 0.000 0.459 64 P HA -0.134 nan 4.420 nan 0.000 0.266 64 P C -0.971 176.292 177.300 -0.061 0.000 1.186 64 P CA -0.114 62.943 63.100 -0.071 0.000 0.767 64 P CB 0.381 32.038 31.700 -0.072 0.000 0.820 65 L N 4.187 125.372 121.223 -0.063 0.000 2.313 65 L HA 0.515 4.855 4.340 -0.000 0.000 0.283 65 L C -0.317 176.519 176.870 -0.056 0.000 1.013 65 L CA -0.786 54.022 54.840 -0.054 0.000 0.816 65 L CB 0.671 42.699 42.059 -0.052 0.000 1.236 65 L HN 0.297 nan 8.230 nan 0.000 0.419 66 I N 1.947 122.486 120.570 -0.051 0.000 2.519 66 I HA 0.566 4.736 4.170 -0.000 0.000 0.287 66 I C -0.109 175.976 176.117 -0.053 0.000 1.047 66 I CA -0.106 61.160 61.300 -0.057 0.000 1.381 66 I CB 1.440 39.407 38.000 -0.055 0.000 1.417 66 I HN 0.806 nan 8.210 nan 0.000 0.540 67 T N 2.413 116.930 114.554 -0.061 0.000 2.791 67 T HA 0.528 4.878 4.350 -0.000 0.000 0.288 67 T C -0.200 174.467 174.700 -0.055 0.000 0.999 67 T CA -1.018 61.050 62.100 -0.054 0.000 0.952 67 T CB 1.196 70.029 68.868 -0.057 0.000 0.938 67 T HN 0.627 nan 8.240 nan 0.000 0.444 68 K N 2.132 122.512 120.400 -0.033 0.000 2.149 68 K HA 0.627 4.947 4.320 -0.000 0.000 0.245 68 K C 0.502 177.095 176.600 -0.011 0.000 1.024 68 K CA -0.408 55.871 56.287 -0.014 0.000 0.899 68 K CB 0.186 32.696 32.500 0.016 0.000 1.038 68 K HN 0.878 nan 8.250 nan 0.000 0.496 69 A N 1.363 124.194 122.820 0.017 0.000 2.404 69 A HA 0.108 4.428 4.320 -0.000 0.000 0.273 69 A C 1.293 178.895 177.584 0.029 0.000 1.144 69 A CA -0.128 51.922 52.037 0.021 0.000 0.806 69 A CB -0.088 18.947 19.000 0.059 0.000 1.080 69 A HN 0.816 nan 8.150 nan 0.000 0.509 70 R N 0.841 121.351 120.500 0.017 0.000 2.117 70 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 70 R C 0.198 176.514 176.300 0.027 0.000 1.143 70 R CA 2.122 58.232 56.100 0.017 0.000 0.968 70 R CB -0.027 30.281 30.300 0.012 0.000 0.863 70 R HN 0.530 nan 8.270 nan 0.000 0.444 71 K N -0.862 119.561 120.400 0.039 0.000 2.557 71 K HA 0.178 4.498 4.320 -0.000 0.000 0.261 71 K C -1.789 174.845 176.600 0.058 0.000 0.932 71 K CA -0.486 55.826 56.287 0.041 0.000 0.829 71 K CB 2.139 34.660 32.500 0.035 0.000 1.358 71 K HN -0.021 nan 8.250 nan 0.000 0.430 72 S N 2.062 117.792 115.700 0.050 0.000 2.516 72 S HA 0.479 4.949 4.470 -0.000 0.000 0.282 72 S C -0.636 174.000 174.600 0.060 0.000 1.286 72 S CA -0.108 58.127 58.200 0.058 0.000 1.066 72 S CB -0.412 62.809 63.200 0.035 0.000 0.884 72 S HN 0.577 nan 8.310 nan 0.000 0.491 73 V N 2.881 122.847 119.914 0.087 0.000 2.668 73 V HA 0.785 4.905 4.120 -0.000 0.000 0.304 73 V C 0.580 176.719 176.094 0.075 0.000 1.071 73 V CA -0.440 61.905 62.300 0.074 0.000 0.894 73 V CB 0.823 32.698 31.823 0.087 0.000 1.008 73 V HN 0.827 nan 8.190 nan 0.000 0.425 74 A N 3.527 126.364 122.820 0.029 0.000 2.067 74 A HA 0.159 4.479 4.320 -0.000 0.000 0.219 74 A C 2.150 179.727 177.584 -0.010 0.000 1.158 74 A CA 1.820 53.868 52.037 0.019 0.000 0.661 74 A CB -0.869 18.131 19.000 0.000 0.000 0.801 74 A HN 1.720 nan 8.150 nan 0.000 0.452 75 G N -0.991 107.759 108.800 -0.083 0.000 2.507 75 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.221 75 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.221 75 G C 1.152 175.901 174.900 -0.252 0.000 1.119 75 G CA 1.288 46.251 45.100 -0.228 0.000 0.751 75 G HN 0.574 nan 8.290 nan 0.000 0.574 76 F N -0.505 119.458 119.950 0.021 0.000 2.682 76 F HA 0.296 4.823 4.527 -0.000 0.000 0.308 76 F C 1.074 176.897 175.800 0.039 0.000 1.093 76 F CA -0.226 57.790 58.000 0.027 0.000 1.244 76 F CB 0.611 39.628 39.000 0.028 0.000 1.052 76 F HN -0.036 nan 8.300 nan 0.000 0.573 77 K N 1.110 121.621 120.400 0.185 0.000 3.230 77 K HA -0.208 4.112 4.320 -0.000 0.000 0.285 77 K C -0.399 176.307 176.600 0.177 0.000 1.196 77 K CA 0.656 57.028 56.287 0.142 0.000 0.838 77 K CB -2.624 29.952 32.500 0.126 0.000 1.262 77 K HN 0.471 nan 8.250 nan 0.000 0.492 78 I N -1.919 118.775 120.570 0.207 0.000 2.354 78 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 78 I C 0.338 176.544 176.117 0.148 0.000 0.989 78 I CA -0.949 60.493 61.300 0.237 0.000 1.188 78 I CB 1.538 39.667 38.000 0.216 0.000 1.342 78 I HN 0.041 nan 8.210 nan 0.000 0.457 79 R N 4.022 124.571 120.500 0.082 0.000 2.500 79 R HA 0.238 4.578 4.340 -0.000 0.000 0.275 79 R C -0.080 176.257 176.300 0.061 0.000 1.051 79 R CA -0.624 55.474 56.100 -0.004 0.000 1.088 79 R CB 1.081 31.288 30.300 -0.155 0.000 1.063 79 R HN 0.735 nan 8.270 nan 0.000 0.511 80 Q N 1.120 120.943 119.800 0.038 0.000 2.337 80 Q HA 0.066 4.406 4.340 -0.000 0.000 0.270 80 Q C 0.257 176.294 176.000 0.061 0.000 1.002 80 Q CA 1.441 57.276 55.803 0.053 0.000 0.888 80 Q CB 0.958 29.715 28.738 0.031 0.000 1.222 80 Q HN 0.952 nan 8.270 nan 0.000 0.400 81 G N 3.715 112.561 108.800 0.075 0.000 2.148 81 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 81 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 81 G C -0.208 174.779 174.900 0.146 0.000 0.981 81 G CA 0.325 45.471 45.100 0.076 0.000 0.670 81 G HN 0.722 nan 8.290 nan 0.000 0.528 82 Y N 2.342 122.636 120.300 -0.010 0.000 2.452 82 Y HA 0.404 4.954 4.550 -0.000 0.000 0.348 82 Y C -1.549 174.338 175.900 -0.022 0.000 0.985 82 Y CA -2.478 55.614 58.100 -0.013 0.000 1.214 82 Y CB 1.187 39.642 38.460 -0.009 0.000 1.136 82 Y HN 0.059 nan 8.280 nan 0.000 0.523 83 P HA -0.120 nan 4.420 nan 0.000 0.250 83 P C -0.240 176.887 177.300 -0.287 0.000 1.198 83 P CA 0.624 63.640 63.100 -0.140 0.000 1.118 83 P CB 0.200 31.847 31.700 -0.087 0.000 1.208 84 I N 2.569 123.004 120.570 -0.226 0.000 3.283 84 I HA 0.541 4.711 4.170 -0.000 0.000 0.342 84 I C 0.282 176.293 176.117 -0.178 0.000 1.510 84 I CA -0.338 60.810 61.300 -0.254 0.000 1.006 84 I CB 0.116 37.969 38.000 -0.245 0.000 1.596 84 I HN 0.466 nan 8.210 nan 0.000 0.509 85 G N 0.885 109.598 108.800 -0.146 0.000 2.321 85 G HA2 0.336 4.296 3.960 -0.000 0.000 0.339 85 G HA3 0.336 4.296 3.960 -0.000 0.000 0.339 85 G C -1.119 173.725 174.900 -0.094 0.000 1.518 85 G CA -0.398 44.633 45.100 -0.115 0.000 0.994 85 G HN 0.599 nan 8.290 nan 0.000 0.668 86 C N -0.067 119.182 119.300 -0.085 0.000 2.779 86 C HA 1.054 5.514 4.460 -0.000 0.000 0.314 86 C C -0.256 174.686 174.990 -0.080 0.000 1.231 86 C CA -0.683 58.288 59.018 -0.079 0.000 1.652 86 C CB 1.320 29.015 27.740 -0.076 0.000 2.198 86 C HN 1.456 nan 8.230 nan 0.000 0.483 87 K N 0.518 120.869 120.400 -0.082 0.000 2.466 87 K HA 0.926 5.246 4.320 -0.000 0.000 0.277 87 K C -2.044 174.496 176.600 -0.100 0.000 1.039 87 K CA -0.697 55.536 56.287 -0.090 0.000 0.904 87 K CB 1.995 34.447 32.500 -0.081 0.000 1.506 87 K HN 0.725 nan 8.250 nan 0.000 0.441 88 V N 0.630 120.472 119.914 -0.119 0.000 2.950 88 V HA 0.318 4.438 4.120 -0.000 0.000 0.295 88 V C -1.546 174.456 176.094 -0.152 0.000 1.297 88 V CA -0.658 61.561 62.300 -0.136 0.000 0.962 88 V CB 2.513 34.235 31.823 -0.170 0.000 1.081 88 V HN 0.944 nan 8.190 nan 0.000 0.432 89 T N 5.989 120.462 114.554 -0.135 0.000 2.772 89 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 89 T C -0.703 173.904 174.700 -0.155 0.000 0.994 89 T CA -0.469 61.548 62.100 -0.139 0.000 0.951 89 T CB 1.026 69.831 68.868 -0.104 0.000 0.933 89 T HN 0.199 nan 8.240 nan 0.000 0.447 90 L N 4.095 125.198 121.223 -0.200 0.000 2.307 90 L HA 0.624 4.964 4.340 -0.000 0.000 0.282 90 L C 0.674 177.431 176.870 -0.187 0.000 1.051 90 L CA -0.013 54.704 54.840 -0.205 0.000 0.804 90 L CB 0.880 42.766 42.059 -0.288 0.000 1.197 90 L HN 0.602 nan 8.230 nan 0.000 0.431 91 R N 0.539 120.954 120.500 -0.140 0.000 2.962 91 R HA 0.654 4.994 4.340 -0.000 0.000 0.256 91 R C 0.228 176.490 176.300 -0.064 0.000 1.199 91 R CA -0.462 55.561 56.100 -0.130 0.000 1.012 91 R CB 0.723 30.975 30.300 -0.080 0.000 1.289 91 R HN 0.705 nan 8.270 nan 0.000 0.462 92 G N 1.198 110.000 108.800 0.004 0.000 2.632 92 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.322 92 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.322 92 G C 0.836 175.906 174.900 0.284 0.000 1.326 92 G CA 1.210 46.402 45.100 0.153 0.000 0.986 92 G HN 0.685 nan 8.290 nan 0.000 0.541 93 E N 0.303 120.667 120.200 0.274 0.000 2.023 93 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 93 E C 2.808 179.571 176.600 0.272 0.000 1.003 93 E CA 2.079 58.672 56.400 0.321 0.000 0.809 93 E CB -0.274 29.547 29.700 0.202 0.000 0.755 93 E HN 0.552 nan 8.360 nan 0.000 0.449 94 R N -0.090 120.503 120.500 0.155 0.000 2.113 94 R HA -0.240 4.100 4.340 -0.000 0.000 0.244 94 R C 2.618 178.995 176.300 0.129 0.000 1.142 94 R CA 1.897 58.070 56.100 0.121 0.000 0.953 94 R CB -0.677 29.651 30.300 0.048 0.000 0.860 94 R HN 0.364 nan 8.270 nan 0.000 0.438 95 M N 0.199 119.812 119.600 0.021 0.000 2.163 95 M HA -0.260 4.220 4.480 -0.000 0.000 0.258 95 M C 1.796 178.130 176.300 0.058 0.000 1.071 95 M CA 2.109 57.352 55.300 -0.095 0.000 1.093 95 M CB -0.312 32.058 32.600 -0.383 0.000 1.285 95 M HN 0.188 nan 8.290 nan 0.000 0.420 96 W N 0.644 122.028 121.300 0.140 0.000 2.318 96 W HA -0.215 4.445 4.660 -0.000 0.000 0.313 96 W C 2.287 178.952 176.519 0.244 0.000 1.221 96 W CA 1.647 59.118 57.345 0.210 0.000 1.266 96 W CB -0.457 29.123 29.460 0.200 0.000 1.150 96 W HN 0.372 nan 8.180 nan 0.000 0.496 97 E N -0.475 119.981 120.200 0.427 0.000 2.038 97 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 97 E C 1.883 178.641 176.600 0.263 0.000 1.000 97 E CA 1.686 58.262 56.400 0.293 0.000 0.803 97 E CB -0.715 29.122 29.700 0.228 0.000 0.750 97 E HN 0.285 nan 8.360 nan 0.000 0.448 98 F N 1.092 121.129 119.950 0.145 0.000 2.046 98 F HA -0.285 4.242 4.527 -0.000 0.000 0.297 98 F C 2.119 178.029 175.800 0.183 0.000 1.123 98 F CA 1.391 59.466 58.000 0.126 0.000 1.199 98 F CB -0.388 38.654 39.000 0.070 0.000 0.972 98 F HN -0.025 nan 8.300 nan 0.000 0.474 99 F N 1.659 121.719 119.950 0.183 0.000 2.111 99 F HA -0.306 4.221 4.527 -0.000 0.000 0.300 99 F C 2.445 178.212 175.800 -0.054 0.000 1.088 99 F CA 2.266 60.285 58.000 0.032 0.000 1.243 99 F CB -1.123 37.885 39.000 0.014 0.000 0.996 99 F HN 0.304 nan 8.300 nan 0.000 0.483 100 E N 0.197 120.411 120.200 0.024 0.000 2.001 100 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 100 E C 2.323 178.810 176.600 -0.187 0.000 1.002 100 E CA 1.793 58.135 56.400 -0.097 0.000 0.819 100 E CB -0.291 29.429 29.700 0.033 0.000 0.769 100 E HN 0.516 nan 8.360 nan 0.000 0.454 101 R N 0.946 121.358 120.500 -0.146 0.000 2.303 101 R HA -0.098 4.242 4.340 -0.000 0.000 0.225 101 R C 2.391 178.513 176.300 -0.297 0.000 1.114 101 R CA 0.630 56.624 56.100 -0.178 0.000 1.007 101 R CB -0.497 29.748 30.300 -0.092 0.000 0.861 101 R HN 0.269 nan 8.270 nan 0.000 0.471 102 L N 2.296 123.272 121.223 -0.412 0.000 1.988 102 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 102 L C 2.227 178.830 176.870 -0.445 0.000 1.071 102 L CA 1.914 56.476 54.840 -0.464 0.000 0.744 102 L CB -0.393 41.395 42.059 -0.451 0.000 0.893 102 L HN 0.341 nan 8.230 nan 0.000 0.433 103 I N -4.553 115.742 120.570 -0.459 0.000 3.226 103 I HA -0.049 4.121 4.170 -0.000 0.000 0.277 103 I C 1.984 177.902 176.117 -0.332 0.000 1.243 103 I CA 0.536 61.560 61.300 -0.460 0.000 1.459 103 I CB -0.681 37.005 38.000 -0.524 0.000 1.093 103 I HN 0.072 nan 8.210 nan 0.000 0.453 104 T N 2.689 117.073 114.554 -0.283 0.000 2.814 104 T HA 0.181 4.531 4.350 -0.000 0.000 0.254 104 T C 1.809 176.388 174.700 -0.202 0.000 1.037 104 T CA 1.805 63.782 62.100 -0.204 0.000 1.143 104 T CB 0.087 68.863 68.868 -0.154 0.000 0.866 104 T HN 0.592 nan 8.240 nan 0.000 0.431 105 I N -2.695 117.736 120.570 -0.232 0.000 4.779 105 I HA 0.587 4.757 4.170 -0.000 0.000 0.339 105 I C 1.847 177.786 176.117 -0.296 0.000 1.293 105 I CA -0.110 61.059 61.300 -0.218 0.000 1.324 105 I CB -0.028 37.882 38.000 -0.150 0.000 1.424 105 I HN 0.075 nan 8.210 nan 0.000 0.489 106 A N 1.645 124.229 122.820 -0.394 0.000 1.887 106 A HA 0.198 4.518 4.320 -0.000 0.000 0.210 106 A C 2.148 179.345 177.584 -0.645 0.000 1.221 106 A CA 1.154 52.840 52.037 -0.585 0.000 0.635 106 A CB -0.641 17.862 19.000 -0.827 0.000 0.881 106 A HN 0.135 nan 8.150 nan 0.000 0.456 107 V N 1.067 120.598 119.914 -0.638 0.000 2.469 107 V HA -0.142 3.978 4.120 -0.000 0.000 0.251 107 V C -0.507 174.875 176.094 -1.185 0.000 1.064 107 V CA 2.493 64.310 62.300 -0.805 0.000 1.066 107 V CB -1.175 30.226 31.823 -0.703 0.000 0.667 107 V HN 0.363 nan 8.190 nan 0.000 0.461 108 P HA -0.138 nan 4.420 nan 0.000 0.215 108 P C 1.508 178.554 177.300 -0.425 0.000 1.153 108 P CA 1.247 64.010 63.100 -0.562 0.000 0.853 108 P CB -0.105 31.423 31.700 -0.286 0.000 0.788 109 R N -1.033 119.238 120.500 -0.381 0.000 2.369 109 R HA 0.091 4.431 4.340 -0.000 0.000 0.200 109 R C 0.615 176.764 176.300 -0.253 0.000 1.046 109 R CA 0.078 56.016 56.100 -0.270 0.000 1.057 109 R CB -1.053 29.096 30.300 -0.251 0.000 0.888 109 R HN 0.243 nan 8.270 nan 0.000 0.474 110 I N 1.680 122.045 120.570 -0.342 0.000 2.452 110 I HA -0.046 4.124 4.170 -0.000 0.000 0.287 110 I C 0.681 176.773 176.117 -0.041 0.000 1.079 110 I CA -0.192 60.976 61.300 -0.220 0.000 1.387 110 I CB 0.389 38.229 38.000 -0.267 0.000 1.404 110 I HN 0.261 nan 8.210 nan 0.000 0.522 111 R N 4.322 124.812 120.500 -0.017 0.000 3.198 111 R HA -0.299 4.041 4.340 -0.000 0.000 0.679 111 R C 1.489 177.815 176.300 0.044 0.000 0.241 111 R CA 1.845 57.957 56.100 0.020 0.000 2.079 111 R CB -0.981 29.343 30.300 0.041 0.000 0.729 111 R HN 0.904 nan 8.270 nan 0.000 0.667 112 D N 0.334 120.767 120.400 0.056 0.000 2.133 112 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 112 D C 0.861 177.258 176.300 0.162 0.000 0.997 112 D CA 1.266 55.306 54.000 0.065 0.000 0.840 112 D CB -0.258 40.564 40.800 0.037 0.000 0.947 112 D HN 0.430 nan 8.370 nan 0.000 0.452 113 F N 0.478 120.401 119.950 -0.044 0.000 2.134 113 F HA -0.187 4.340 4.527 -0.000 0.000 0.495 113 F C -0.068 175.712 175.800 -0.033 0.000 1.259 113 F CA -0.021 57.949 58.000 -0.050 0.000 1.591 113 F CB -0.418 38.536 39.000 -0.076 0.000 2.539 113 F HN 0.081 nan 8.300 nan 0.000 0.726 114 R N 3.095 123.313 120.500 -0.471 0.000 2.531 114 R HA 0.675 5.015 4.340 -0.000 0.000 0.316 114 R C 0.663 176.636 176.300 -0.546 0.000 0.955 114 R CA -0.148 55.712 56.100 -0.401 0.000 1.120 114 R CB 0.454 30.652 30.300 -0.171 0.000 1.361 114 R HN 1.756 nan 8.270 nan 0.000 0.534 115 G N 0.594 108.809 108.800 -0.975 0.000 2.465 115 G HA2 0.057 4.017 3.960 -0.000 0.000 0.681 115 G HA3 0.057 4.017 3.960 -0.000 0.000 0.681 115 G C -1.201 173.596 174.900 -0.171 0.000 1.340 115 G CA -1.095 43.627 45.100 -0.628 0.000 0.884 115 G HN 0.007 nan 8.290 nan 0.000 0.650 116 L N 0.328 121.576 121.223 0.042 0.000 2.482 116 L HA 0.723 5.063 4.340 -0.000 0.000 0.242 116 L C 1.439 178.488 176.870 0.299 0.000 1.210 116 L CA 0.046 55.009 54.840 0.205 0.000 0.819 116 L CB 1.264 43.469 42.059 0.243 0.000 1.203 116 L HN 0.868 nan 8.230 nan 0.000 0.495 117 S N -0.518 115.406 115.700 0.374 0.000 2.462 117 S HA 0.526 4.996 4.470 -0.000 0.000 0.294 117 S C 0.442 175.376 174.600 0.556 0.000 1.144 117 S CA -0.258 58.155 58.200 0.356 0.000 1.088 117 S CB 1.261 64.571 63.200 0.184 0.000 1.009 117 S HN 0.633 nan 8.310 nan 0.000 0.484 118 A N 4.464 127.547 122.820 0.438 0.000 2.337 118 A HA 0.331 4.651 4.320 -0.000 0.000 0.227 118 A C 1.284 178.967 177.584 0.164 0.000 1.259 118 A CA -0.046 52.119 52.037 0.213 0.000 0.870 118 A CB -0.141 18.775 19.000 -0.141 0.000 0.927 118 A HN 0.864 nan 8.150 nan 0.000 0.497 119 K N -0.259 120.230 120.400 0.148 0.000 2.360 119 K HA 0.142 4.462 4.320 -0.000 0.000 0.196 119 K C 0.224 176.863 176.600 0.065 0.000 1.049 119 K CA 0.130 56.496 56.287 0.131 0.000 1.049 119 K CB 0.622 33.181 32.500 0.097 0.000 0.881 119 K HN 0.223 nan 8.250 nan 0.000 0.542 120 S N 1.960 117.622 115.700 -0.063 0.000 4.120 120 S HA 0.186 4.656 4.470 -0.000 0.000 0.215 120 S C -0.943 173.454 174.600 -0.339 0.000 1.347 120 S CA 0.167 58.223 58.200 -0.239 0.000 0.889 120 S CB -0.490 62.406 63.200 -0.507 0.000 1.585 120 S HN 0.062 nan 8.310 nan 0.000 0.447 121 F N 1.798 121.803 119.950 0.092 0.000 2.557 121 F HA 0.257 4.784 4.527 -0.000 0.000 0.316 121 F C 0.733 176.563 175.800 0.050 0.000 1.141 121 F CA -2.115 55.949 58.000 0.105 0.000 0.922 121 F CB 1.445 40.518 39.000 0.121 0.000 1.194 121 F HN 0.250 nan 8.300 nan 0.000 0.443 122 D N 0.704 121.254 120.400 0.250 0.000 2.390 122 D HA 0.042 4.682 4.640 -0.000 0.000 0.235 122 D C 1.541 177.904 176.300 0.106 0.000 1.040 122 D CA 0.949 55.027 54.000 0.130 0.000 0.923 122 D CB -0.223 40.631 40.800 0.091 0.000 0.886 122 D HN 0.862 nan 8.370 nan 0.000 0.532 123 G N 0.526 109.405 108.800 0.131 0.000 2.136 123 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.242 123 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.242 123 G C 0.576 175.486 174.900 0.016 0.000 0.989 123 G CA 0.051 45.189 45.100 0.064 0.000 0.682 123 G HN 0.489 nan 8.290 nan 0.000 0.522 124 R N -0.797 119.712 120.500 0.015 0.000 2.522 124 R HA 0.427 4.767 4.340 -0.000 0.000 0.314 124 R C 1.144 177.423 176.300 -0.035 0.000 1.178 124 R CA 0.132 56.221 56.100 -0.020 0.000 1.294 124 R CB 0.366 30.663 30.300 -0.004 0.000 1.345 124 R HN 1.371 nan 8.270 nan 0.000 0.710 125 G N 1.708 110.449 108.800 -0.099 0.000 2.314 125 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.292 125 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.292 125 G C -0.629 174.292 174.900 0.035 0.000 1.059 125 G CA 0.065 45.082 45.100 -0.139 0.000 0.982 125 G HN 0.406 nan 8.290 nan 0.000 0.505 126 N N -1.273 117.554 118.700 0.212 0.000 2.260 126 N HA 0.460 5.200 4.740 -0.000 0.000 0.293 126 N C 0.054 175.880 175.510 0.527 0.000 1.058 126 N CA -0.737 52.484 53.050 0.285 0.000 0.824 126 N CB 1.825 40.396 38.487 0.140 0.000 1.551 126 N HN 0.060 nan 8.380 nan 0.000 0.475 127 Y N 2.165 122.614 120.300 0.249 0.000 2.475 127 Y HA 0.236 4.786 4.550 -0.000 0.000 0.247 127 Y C 0.046 175.945 175.900 -0.002 0.000 1.023 127 Y CA 0.672 58.812 58.100 0.065 0.000 1.058 127 Y CB -0.147 38.329 38.460 0.027 0.000 1.033 127 Y HN 0.639 nan 8.280 nan 0.000 0.472 128 S N -0.131 115.463 115.700 -0.176 0.000 2.834 128 S HA 0.007 4.477 4.470 -0.000 0.000 0.854 128 S C -0.843 173.419 174.600 -0.564 0.000 0.853 128 S CA 0.388 58.430 58.200 -0.263 0.000 1.494 128 S CB -1.873 61.230 63.200 -0.162 0.000 1.072 128 S HN 0.672 nan 8.310 nan 0.000 0.310 129 M N 0.922 120.373 119.600 -0.249 0.000 2.578 129 M HA 0.882 5.362 4.480 -0.000 0.000 0.276 129 M C -0.077 176.217 176.300 -0.010 0.000 1.245 129 M CA -0.717 54.484 55.300 -0.165 0.000 0.871 129 M CB 1.631 34.208 32.600 -0.039 0.000 1.722 129 M HN 0.669 nan 8.290 nan 0.000 0.473 130 G N 0.004 108.808 108.800 0.006 0.000 2.461 130 G HA2 0.596 4.556 3.960 -0.000 0.000 0.329 130 G HA3 0.596 4.556 3.960 -0.000 0.000 0.329 130 G C 0.169 175.106 174.900 0.062 0.000 1.170 130 G CA -0.392 44.730 45.100 0.036 0.000 0.935 130 G HN 1.345 nan 8.290 nan 0.000 0.492 131 V N -2.166 117.794 119.914 0.077 0.000 3.432 131 V HA 0.297 4.417 4.120 -0.000 0.000 0.298 131 V C 0.688 176.817 176.094 0.058 0.000 1.464 131 V CA -0.115 62.231 62.300 0.077 0.000 1.046 131 V CB -0.783 31.137 31.823 0.161 0.000 0.887 131 V HN 0.816 nan 8.190 nan 0.000 0.441 132 R N 2.461 122.993 120.500 0.053 0.000 2.590 132 R HA -0.211 4.129 4.340 -0.000 0.000 0.245 132 R C 0.174 176.500 176.300 0.044 0.000 0.853 132 R CA 1.462 57.587 56.100 0.042 0.000 0.659 132 R CB -2.147 28.173 30.300 0.033 0.000 1.580 132 R HN 1.079 nan 8.270 nan 0.000 0.531 133 E N -0.039 120.196 120.200 0.058 0.000 7.484 133 E HA -0.176 4.174 4.350 -0.000 0.000 0.215 133 E C 0.420 177.078 176.600 0.096 0.000 0.881 133 E CA 0.399 56.840 56.400 0.067 0.000 1.649 133 E CB 0.216 29.947 29.700 0.051 0.000 0.898 133 E HN 0.592 nan 8.360 nan 0.000 0.264 134 Q N 4.910 124.803 119.800 0.155 0.000 0.857 134 Q HA -0.048 4.292 4.340 -0.000 0.000 0.838 134 Q C 1.999 178.099 176.000 0.166 0.000 0.873 134 Q CA 1.456 57.430 55.803 0.286 0.000 0.887 134 Q CB -0.372 28.576 28.738 0.350 0.000 1.045 134 Q HN 0.969 nan 8.270 nan 0.000 0.217 135 I N 0.309 120.994 120.570 0.193 0.000 4.198 135 I HA -0.442 3.728 4.170 -0.000 0.000 0.096 135 I C 2.033 178.163 176.117 0.021 0.000 0.540 135 I CA 1.823 63.203 61.300 0.134 0.000 1.132 135 I CB -1.324 36.762 38.000 0.143 0.000 1.005 135 I HN 0.700 nan 8.210 nan 0.000 0.186 136 I N -0.977 119.531 120.570 -0.103 0.000 2.479 136 I HA -0.221 3.949 4.170 -0.000 0.000 0.258 136 I C 0.841 176.707 176.117 -0.419 0.000 1.165 136 I CA 1.415 62.522 61.300 -0.321 0.000 1.422 136 I CB -0.746 36.959 38.000 -0.493 0.000 1.087 136 I HN 0.030 nan 8.210 nan 0.000 0.441 137 F N 2.814 122.733 119.950 -0.052 0.000 2.421 137 F HA 0.349 4.875 4.527 -0.000 0.000 0.358 137 F C -1.338 174.448 175.800 -0.023 0.000 1.115 137 F CA -2.378 55.596 58.000 -0.044 0.000 1.160 137 F CB 0.223 39.218 39.000 -0.009 0.000 1.123 137 F HN -0.221 nan 8.300 nan 0.000 0.508 138 P HA -0.161 nan 4.420 nan 0.000 0.219 138 P C 1.070 178.420 177.300 0.084 0.000 1.146 138 P CA 1.241 64.377 63.100 0.059 0.000 0.808 138 P CB 0.274 31.989 31.700 0.024 0.000 0.779 139 E N -0.684 119.583 120.200 0.112 0.000 2.204 139 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 139 E C 0.515 177.160 176.600 0.075 0.000 0.990 139 E CA 0.536 56.985 56.400 0.081 0.000 0.821 139 E CB -0.874 28.870 29.700 0.073 0.000 0.750 139 E HN 0.231 nan 8.360 nan 0.000 0.477 140 I N 2.205 122.839 120.570 0.105 0.000 2.494 140 I HA -0.044 4.126 4.170 -0.000 0.000 0.289 140 I C 0.016 176.192 176.117 0.097 0.000 1.106 140 I CA -0.165 61.191 61.300 0.094 0.000 1.369 140 I CB 0.257 38.332 38.000 0.125 0.000 1.410 140 I HN -0.145 nan 8.210 nan 0.000 0.523 141 D N 5.297 125.738 120.400 0.068 0.000 2.348 141 D HA -0.096 4.544 4.640 -0.000 0.000 0.259 141 D C 0.991 177.343 176.300 0.086 0.000 1.296 141 D CA 0.165 54.208 54.000 0.072 0.000 0.931 141 D CB 0.198 41.021 40.800 0.039 0.000 1.067 141 D HN 0.444 nan 8.370 nan 0.000 0.503 142 Y N 3.270 123.576 120.300 0.010 0.000 2.298 142 Y HA -0.229 4.321 4.550 -0.000 0.000 0.287 142 Y C 1.291 177.194 175.900 0.005 0.000 1.164 142 Y CA 1.708 59.813 58.100 0.007 0.000 1.229 142 Y CB 0.262 38.724 38.460 0.003 0.000 0.977 142 Y HN 0.427 nan 8.280 nan 0.000 0.538 143 D N -0.548 119.853 120.400 0.002 0.000 2.355 143 D HA -0.061 4.579 4.640 -0.000 0.000 0.218 143 D C 1.257 177.503 176.300 -0.090 0.000 1.004 143 D CA 0.625 54.589 54.000 -0.060 0.000 0.880 143 D CB 0.143 40.956 40.800 0.022 0.000 0.911 143 D HN 0.282 nan 8.370 nan 0.000 0.528 144 K N 0.819 121.170 120.400 -0.080 0.000 2.387 144 K HA 0.117 4.437 4.320 -0.000 0.000 0.203 144 K C 0.658 177.206 176.600 -0.086 0.000 1.030 144 K CA -0.133 56.115 56.287 -0.065 0.000 1.099 144 K CB 0.885 33.368 32.500 -0.028 0.000 0.863 144 K HN 0.084 nan 8.250 nan 0.000 0.529 145 V N -0.434 119.391 119.914 -0.149 0.000 3.432 145 V HA 0.084 4.204 4.120 -0.000 0.000 0.304 145 V C 0.005 176.028 176.094 -0.119 0.000 1.107 145 V CA 0.340 62.554 62.300 -0.144 0.000 1.153 145 V CB 0.540 32.221 31.823 -0.236 0.000 1.072 145 V HN 0.175 nan 8.190 nan 0.000 0.485 146 D N -0.088 120.262 120.400 -0.084 0.000 2.497 146 D HA 0.405 5.045 4.640 -0.000 0.000 0.256 146 D C 0.046 176.317 176.300 -0.049 0.000 1.273 146 D CA -0.142 53.819 54.000 -0.064 0.000 0.812 146 D CB 0.501 41.273 40.800 -0.047 0.000 1.190 146 D HN 0.757 nan 8.370 nan 0.000 0.524 147 R N -0.189 120.282 120.500 -0.047 0.000 3.570 147 R HA 0.087 4.427 4.340 -0.000 0.000 0.270 147 R C -0.046 176.250 176.300 -0.007 0.000 0.980 147 R CA -0.198 55.888 56.100 -0.024 0.000 0.944 147 R CB 0.139 30.428 30.300 -0.018 0.000 1.278 147 R HN -0.129 nan 8.270 nan 0.000 0.549 148 V N 1.311 121.232 119.914 0.011 0.000 2.515 148 V HA 0.034 4.154 4.120 -0.000 0.000 0.250 148 V C 1.908 178.023 176.094 0.035 0.000 1.058 148 V CA 1.940 64.261 62.300 0.035 0.000 1.064 148 V CB -0.801 31.047 31.823 0.041 0.000 0.675 148 V HN 1.010 nan 8.190 nan 0.000 0.461 149 R N 1.101 121.612 120.500 0.019 0.000 1.215 149 R HA -0.252 4.088 4.340 -0.000 0.000 0.022 149 R C 1.140 177.454 176.300 0.024 0.000 0.960 149 R CA 2.563 58.670 56.100 0.013 0.000 1.900 149 R CB -1.791 28.513 30.300 0.008 0.000 0.218 149 R HN 2.073 nan 8.270 nan 0.000 0.703 150 G N -0.469 108.359 108.800 0.046 0.000 2.819 150 G HA2 0.053 4.013 3.960 -0.000 0.000 0.682 150 G HA3 0.053 4.013 3.960 -0.000 0.000 0.682 150 G C -0.538 174.393 174.900 0.052 0.000 1.481 150 G CA 0.107 45.245 45.100 0.064 0.000 0.904 150 G HN 1.260 nan 8.290 nan 0.000 0.563 151 L N -2.136 119.134 121.223 0.079 0.000 2.397 151 L HA 1.034 5.373 4.340 -0.000 0.000 0.251 151 L C -1.015 175.896 176.870 0.069 0.000 1.064 151 L CA -0.744 54.127 54.840 0.052 0.000 0.859 151 L CB 2.199 44.277 42.059 0.032 0.000 1.468 151 L HN 0.961 nan 8.230 nan 0.000 0.411 152 D N 0.516 120.942 120.400 0.042 0.000 2.686 152 D HA 0.498 5.138 4.640 -0.000 0.000 0.249 152 D C -0.561 175.764 176.300 0.042 0.000 1.260 152 D CA -0.194 53.835 54.000 0.047 0.000 0.910 152 D CB 1.414 42.223 40.800 0.015 0.000 1.323 152 D HN 0.775 nan 8.370 nan 0.000 0.561 153 I N -0.337 120.290 120.570 0.096 0.000 2.677 153 I HA 0.787 4.957 4.170 -0.000 0.000 0.305 153 I C 0.244 176.412 176.117 0.086 0.000 0.988 153 I CA -0.460 60.898 61.300 0.096 0.000 1.260 153 I CB 1.909 40.045 38.000 0.226 0.000 1.410 153 I HN 0.441 nan 8.210 nan 0.000 0.523 154 T N 3.123 117.713 114.554 0.060 0.000 2.971 154 T HA 0.663 5.013 4.350 -0.000 0.000 0.304 154 T C -0.796 173.946 174.700 0.070 0.000 1.038 154 T CA -0.575 61.567 62.100 0.070 0.000 1.007 154 T CB 0.754 69.632 68.868 0.016 0.000 1.055 154 T HN 0.577 nan 8.240 nan 0.000 0.451 155 I N 3.536 124.191 120.570 0.141 0.000 2.342 155 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 155 I C 0.325 176.464 176.117 0.037 0.000 1.010 155 I CA -0.532 60.801 61.300 0.055 0.000 1.308 155 I CB 1.731 39.778 38.000 0.079 0.000 1.400 155 I HN 0.681 nan 8.210 nan 0.000 0.488 156 T N 4.078 118.601 114.554 -0.051 0.000 2.770 156 T HA 0.404 4.754 4.350 -0.000 0.000 0.297 156 T C 0.049 174.703 174.700 -0.076 0.000 0.997 156 T CA -0.623 61.451 62.100 -0.042 0.000 0.949 156 T CB 0.903 69.736 68.868 -0.058 0.000 0.941 156 T HN 0.738 nan 8.240 nan 0.000 0.457 157 T N -0.853 113.678 114.554 -0.038 0.000 2.908 157 T HA 0.404 4.754 4.350 -0.000 0.000 0.290 157 T C 1.358 176.033 174.700 -0.043 0.000 1.034 157 T CA -0.649 61.421 62.100 -0.051 0.000 1.010 157 T CB 1.514 70.369 68.868 -0.023 0.000 1.068 157 T HN 0.449 nan 8.240 nan 0.000 0.481 158 T N -0.021 114.506 114.554 -0.045 0.000 3.228 158 T HA 0.296 4.646 4.350 -0.000 0.000 0.261 158 T C 0.954 175.615 174.700 -0.065 0.000 1.171 158 T CA 0.023 62.093 62.100 -0.049 0.000 1.056 158 T CB -0.906 67.937 68.868 -0.042 0.000 0.938 158 T HN 1.027 nan 8.240 nan 0.000 0.539 159 A N 0.908 123.691 122.820 -0.063 0.000 2.445 159 A HA 0.509 4.829 4.320 -0.000 0.000 0.242 159 A C 1.237 178.758 177.584 -0.105 0.000 1.075 159 A CA -0.523 51.456 52.037 -0.097 0.000 0.777 159 A CB 0.496 19.434 19.000 -0.104 0.000 1.013 159 A HN 0.288 nan 8.150 nan 0.000 0.493 160 K N 0.690 121.014 120.400 -0.127 0.000 2.078 160 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 160 K C 0.920 177.458 176.600 -0.105 0.000 1.043 160 K CA 1.521 57.746 56.287 -0.104 0.000 0.960 160 K CB -0.106 32.334 32.500 -0.101 0.000 0.761 160 K HN 0.801 nan 8.250 nan 0.000 0.448 161 S N 1.019 116.637 115.700 -0.137 0.000 2.617 161 S HA 0.166 4.636 4.470 -0.000 0.000 0.283 161 S C 0.196 174.676 174.600 -0.200 0.000 1.189 161 S CA -0.583 57.536 58.200 -0.135 0.000 1.036 161 S CB 1.446 64.573 63.200 -0.120 0.000 1.014 161 S HN 0.247 nan 8.310 nan 0.000 0.522 162 D N 0.434 120.700 120.400 -0.224 0.000 2.269 162 D HA -0.132 4.507 4.640 -0.000 0.000 0.208 162 D C 1.383 177.434 176.300 -0.415 0.000 0.963 162 D CA 0.905 54.624 54.000 -0.467 0.000 0.864 162 D CB -0.469 40.056 40.800 -0.458 0.000 0.936 162 D HN 0.713 nan 8.370 nan 0.000 0.505 163 E N 1.543 121.622 120.200 -0.200 0.000 2.086 163 E HA -0.323 4.027 4.350 -0.000 0.000 0.205 163 E C 1.699 178.249 176.600 -0.085 0.000 1.027 163 E CA 2.093 58.436 56.400 -0.095 0.000 0.830 163 E CB -0.227 29.449 29.700 -0.041 0.000 0.751 163 E HN 0.502 nan 8.360 nan 0.000 0.456 164 E N -0.737 119.341 120.200 -0.204 0.000 2.028 164 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 164 E C 2.224 178.760 176.600 -0.106 0.000 0.984 164 E CA 0.718 56.982 56.400 -0.227 0.000 0.800 164 E CB -0.498 28.969 29.700 -0.389 0.000 0.758 164 E HN 0.473 nan 8.360 nan 0.000 0.448 165 G N 1.561 110.218 108.800 -0.238 0.000 2.505 165 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.220 165 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.220 165 G C 1.583 176.341 174.900 -0.236 0.000 1.145 165 G CA 1.209 46.153 45.100 -0.259 0.000 0.761 165 G HN 0.099 nan 8.290 nan 0.000 0.571 166 R N 0.533 120.769 120.500 -0.440 0.000 2.080 166 R HA 0.005 4.345 4.340 -0.000 0.000 0.236 166 R C 2.942 179.248 176.300 0.010 0.000 1.137 166 R CA 1.703 57.704 56.100 -0.165 0.000 0.943 166 R CB -0.514 29.687 30.300 -0.166 0.000 0.846 166 R HN 0.285 nan 8.270 nan 0.000 0.431 167 A N 0.808 123.668 122.820 0.066 0.000 1.978 167 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 167 A C 1.978 179.691 177.584 0.215 0.000 1.170 167 A CA 1.466 53.602 52.037 0.165 0.000 0.636 167 A CB -0.634 18.564 19.000 0.329 0.000 0.810 167 A HN 0.417 nan 8.150 nan 0.000 0.448 168 L N -0.870 120.492 121.223 0.232 0.000 1.988 168 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 168 L C 2.063 179.234 176.870 0.502 0.000 1.071 168 L CA 1.836 56.875 54.840 0.332 0.000 0.744 168 L CB -0.861 41.379 42.059 0.300 0.000 0.893 168 L HN 0.221 nan 8.230 nan 0.000 0.433 169 L N 0.442 121.930 121.223 0.442 0.000 2.191 169 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 169 L C 2.636 179.899 176.870 0.654 0.000 1.103 169 L CA 1.755 56.909 54.840 0.524 0.000 0.769 169 L CB -1.579 40.483 42.059 0.005 0.000 0.908 169 L HN 0.423 nan 8.230 nan 0.000 0.438 170 A N -1.015 122.099 122.820 0.490 0.000 2.121 170 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 170 A C 2.431 180.224 177.584 0.349 0.000 1.154 170 A CA 1.336 53.627 52.037 0.423 0.000 0.679 170 A CB -0.563 18.557 19.000 0.200 0.000 0.795 170 A HN 0.362 nan 8.150 nan 0.000 0.458 171 A N -0.817 122.187 122.820 0.307 0.000 1.970 171 A HA 0.360 4.680 4.320 -0.000 0.000 0.216 171 A C 0.619 178.307 177.584 0.173 0.000 1.170 171 A CA 0.096 52.211 52.037 0.129 0.000 0.645 171 A CB -0.323 18.645 19.000 -0.052 0.000 0.816 171 A HN 0.365 nan 8.150 nan 0.000 0.447 172 F N 0.663 120.890 119.950 0.461 0.000 2.382 172 F HA 0.222 4.749 4.527 -0.000 0.000 0.331 172 F C 1.196 177.177 175.800 0.302 0.000 1.121 172 F CA -0.641 57.624 58.000 0.442 0.000 1.183 172 F CB 0.409 39.683 39.000 0.456 0.000 1.207 172 F HN 0.083 nan 8.300 nan 0.000 0.555 173 D N 0.837 121.431 120.400 0.323 0.000 2.218 173 D HA -0.312 4.328 4.640 -0.000 0.000 0.194 173 D C 0.836 177.288 176.300 0.253 0.000 1.007 173 D CA 1.232 55.347 54.000 0.190 0.000 0.879 173 D CB -0.721 40.105 40.800 0.044 0.000 0.918 173 D HN 0.376 nan 8.370 nan 0.000 0.449 174 F N 1.716 121.719 119.950 0.088 0.000 1.876 174 F HA -0.223 4.304 4.527 -0.000 0.000 0.441 174 F C -1.296 174.444 175.800 -0.099 0.000 0.892 174 F CA -0.809 57.148 58.000 -0.072 0.000 0.922 174 F CB -0.022 38.951 39.000 -0.045 0.000 0.713 174 F HN -0.035 nan 8.300 nan 0.000 0.496 175 P HA -0.232 nan 4.420 nan 0.000 0.208 175 P C 0.396 177.813 177.300 0.195 0.000 0.999 175 P CA 2.235 65.344 63.100 0.014 0.000 0.988 175 P CB -0.051 31.653 31.700 0.007 0.000 0.745 176 F N -4.966 115.121 119.950 0.229 0.000 2.183 176 F HA -0.241 4.286 4.527 -0.000 0.000 0.318 176 F C 1.370 177.212 175.800 0.071 0.000 0.132 176 F CA -0.124 57.995 58.000 0.199 0.000 0.912 176 F CB -0.891 38.240 39.000 0.220 0.000 4.135 176 F HN -0.030 nan 8.300 nan 0.000 0.137 177 R N 0.000 120.690 120.500 0.317 0.000 2.786 177 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 177 R CA 0.000 56.186 56.100 0.143 0.000 0.921 177 R CB 0.000 30.371 30.300 0.118 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535