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 2vqf_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.332 176.600 -0.447 0.000 0.988 11 K CA 0.000 55.877 56.287 -0.684 0.000 0.838 11 K CB 0.000 32.312 32.500 -0.313 0.000 1.064 12 R N 0.732 121.087 120.500 -0.242 0.000 1.799 12 R HA 0.011 4.351 4.340 -0.000 0.000 0.057 12 R C -1.039 175.275 176.300 0.024 0.000 0.759 12 R CA 0.467 56.538 56.100 -0.047 0.000 2.693 12 R CB 0.123 30.457 30.300 0.057 0.000 0.981 12 R HN 0.850 nan 8.270 nan 0.000 0.530 13 Q N 0.331 120.159 119.800 0.047 0.000 2.667 13 Q HA -0.098 4.242 4.340 -0.000 0.000 0.210 13 Q C 0.286 176.341 176.000 0.091 0.000 1.417 13 Q CA 1.017 56.861 55.803 0.069 0.000 0.607 13 Q CB -1.579 27.176 28.738 0.028 0.000 0.739 13 Q HN 0.212 nan 8.270 nan 0.000 0.315 14 V N 0.121 120.102 119.914 0.111 0.000 3.090 14 V HA 0.261 4.381 4.120 -0.000 0.000 0.237 14 V C 1.587 177.716 176.094 0.059 0.000 1.209 14 V CA 1.853 64.204 62.300 0.085 0.000 1.209 14 V CB 0.083 31.960 31.823 0.091 0.000 0.971 14 V HN 1.155 nan 8.190 nan 0.000 0.477 15 A N 0.844 123.700 122.820 0.060 0.000 2.617 15 A HA -0.257 4.063 4.320 -0.000 0.000 0.236 15 A C 0.942 178.546 177.584 0.033 0.000 0.551 15 A CA 1.681 53.743 52.037 0.042 0.000 1.144 15 A CB -1.978 17.041 19.000 0.033 0.000 1.384 15 A HN 1.591 nan 8.150 nan 0.000 0.694 16 S N -1.555 114.164 115.700 0.031 0.000 2.575 16 S HA 0.808 5.278 4.470 -0.000 0.000 0.278 16 S C -0.055 174.560 174.600 0.025 0.000 1.139 16 S CA 0.683 58.897 58.200 0.023 0.000 0.954 16 S CB 1.530 64.741 63.200 0.018 0.000 1.054 16 S HN 2.369 nan 8.310 nan 0.000 0.483 17 G N 1.949 110.762 108.800 0.021 0.000 2.677 17 G HA2 0.685 4.645 3.960 -0.000 0.000 0.283 17 G HA3 0.685 4.645 3.960 -0.000 0.000 0.283 17 G C -1.685 173.227 174.900 0.021 0.000 1.221 17 G CA -0.959 44.157 45.100 0.026 0.000 0.851 17 G HN 0.751 nan 8.290 nan 0.000 0.504 18 R N -0.853 119.673 120.500 0.044 0.000 2.803 18 R HA 0.751 5.091 4.340 -0.000 0.000 0.276 18 R C -0.738 175.598 176.300 0.059 0.000 0.978 18 R CA -0.293 55.823 56.100 0.027 0.000 0.939 18 R CB 2.254 32.594 30.300 0.067 0.000 1.179 18 R HN 0.773 nan 8.270 nan 0.000 0.472 19 A N 2.385 125.190 122.820 -0.025 0.000 2.340 19 A HA 0.493 4.813 4.320 -0.000 0.000 0.297 19 A C -1.558 176.009 177.584 -0.028 0.000 1.195 19 A CA -0.494 51.561 52.037 0.031 0.000 0.769 19 A CB 0.404 19.407 19.000 0.004 0.000 1.163 19 A HN 0.613 nan 8.150 nan 0.000 0.472 20 Y N 1.791 122.099 120.300 0.014 0.000 2.320 20 Y HA 0.569 5.119 4.550 -0.000 0.000 0.334 20 Y C 0.271 176.192 175.900 0.036 0.000 1.055 20 Y CA -0.511 57.601 58.100 0.020 0.000 1.143 20 Y CB 1.439 39.906 38.460 0.012 0.000 1.193 20 Y HN 0.504 nan 8.280 nan 0.000 0.477 21 I N 3.531 124.194 120.570 0.155 0.000 2.382 21 I HA 0.159 4.329 4.170 -0.000 0.000 0.285 21 I C -0.834 175.365 176.117 0.138 0.000 1.007 21 I CA -0.703 60.666 61.300 0.116 0.000 1.142 21 I CB 1.122 39.148 38.000 0.042 0.000 1.289 21 I HN 0.615 nan 8.210 nan 0.000 0.453 22 H N 6.366 125.464 119.070 0.048 0.000 2.746 22 H HA 0.617 5.173 4.556 -0.000 0.000 0.269 22 H C -0.170 175.158 175.328 0.000 0.000 1.248 22 H CA -0.399 55.664 56.048 0.025 0.000 1.258 22 H CB 0.611 30.381 29.762 0.013 0.000 1.441 22 H HN 0.725 nan 8.280 nan 0.000 0.508 23 A N 3.715 126.387 122.820 -0.248 0.000 2.388 23 A HA 0.514 4.834 4.320 -0.000 0.000 0.257 23 A C -0.063 177.302 177.584 -0.366 0.000 1.095 23 A CA 0.126 52.014 52.037 -0.248 0.000 0.791 23 A CB 0.388 19.270 19.000 -0.198 0.000 1.029 23 A HN 0.668 nan 8.150 nan 0.000 0.489 24 S N 0.479 116.025 115.700 -0.257 0.000 2.550 24 S HA 0.490 4.960 4.470 -0.000 0.000 0.270 24 S C -0.434 174.069 174.600 -0.162 0.000 1.145 24 S CA -0.490 57.609 58.200 -0.168 0.000 0.852 24 S CB 0.532 63.700 63.200 -0.053 0.000 1.119 24 S HN 0.511 nan 8.310 nan 0.000 0.465 25 Y N 2.161 122.467 120.300 0.009 0.000 2.553 25 Y HA 0.237 4.787 4.550 0.000 0.000 0.303 25 Y C 1.728 177.642 175.900 0.024 0.000 1.194 25 Y CA 0.351 58.463 58.100 0.019 0.000 1.305 25 Y CB 0.116 38.597 38.460 0.036 0.000 1.045 25 Y HN 0.544 nan 8.280 nan 0.000 0.514 26 N N -0.335 118.434 118.700 0.114 0.000 2.193 26 N HA 0.066 4.806 4.740 -0.000 0.000 0.210 26 N C -0.631 174.913 175.510 0.058 0.000 1.215 26 N CA 0.283 53.388 53.050 0.092 0.000 0.901 26 N CB 0.522 39.074 38.487 0.109 0.000 1.060 26 N HN 0.303 nan 8.380 nan 0.000 0.508 27 N N -1.377 117.345 118.700 0.036 0.000 4.310 27 N HA 0.050 4.790 4.740 -0.000 0.000 0.212 27 N C -2.074 173.457 175.510 0.036 0.000 1.277 27 N CA -0.163 52.912 53.050 0.041 0.000 0.854 27 N CB 0.285 38.819 38.487 0.078 0.000 1.480 27 N HN -0.226 nan 8.380 nan 0.000 0.489 28 T N 1.740 116.322 114.554 0.046 0.000 2.863 28 T HA 0.750 5.100 4.350 -0.000 0.000 0.285 28 T C -0.593 174.174 174.700 0.111 0.000 1.009 28 T CA -0.606 61.526 62.100 0.054 0.000 0.989 28 T CB 0.556 69.430 68.868 0.011 0.000 1.004 28 T HN 0.606 nan 8.240 nan 0.000 0.455 29 I N -0.408 120.254 120.570 0.153 0.000 2.569 29 I HA 0.828 4.998 4.170 -0.000 0.000 0.290 29 I C -1.522 174.694 176.117 0.164 0.000 1.088 29 I CA -1.218 60.184 61.300 0.169 0.000 1.047 29 I CB 1.877 39.968 38.000 0.152 0.000 1.237 29 I HN 0.306 nan 8.210 nan 0.000 0.421 30 V N 4.194 124.213 119.914 0.175 0.000 2.513 30 V HA 0.578 4.698 4.120 -0.000 0.000 0.299 30 V C 0.076 176.287 176.094 0.196 0.000 1.035 30 V CA -0.290 62.106 62.300 0.161 0.000 0.889 30 V CB 1.751 33.643 31.823 0.116 0.000 0.988 30 V HN 0.872 nan 8.190 nan 0.000 0.440 31 T N 5.489 120.149 114.554 0.177 0.000 2.847 31 T HA 0.614 4.964 4.350 -0.000 0.000 0.291 31 T C -0.543 174.256 174.700 0.165 0.000 0.998 31 T CA -0.183 62.010 62.100 0.155 0.000 0.967 31 T CB 0.991 69.873 68.868 0.024 0.000 0.954 31 T HN 0.309 nan 8.240 nan 0.000 0.441 32 I N 3.854 124.490 120.570 0.111 0.000 2.428 32 I HA 0.562 4.732 4.170 -0.000 0.000 0.296 32 I C 0.894 177.037 176.117 0.045 0.000 0.985 32 I CA -0.016 61.330 61.300 0.077 0.000 1.260 32 I CB 1.590 39.597 38.000 0.012 0.000 1.389 32 I HN 0.739 nan 8.210 nan 0.000 0.484 33 T N 1.031 115.629 114.554 0.074 0.000 2.864 33 T HA 0.511 4.861 4.350 -0.000 0.000 0.299 33 T C -0.808 173.918 174.700 0.043 0.000 1.166 33 T CA -1.064 61.064 62.100 0.046 0.000 1.007 33 T CB 1.642 70.557 68.868 0.077 0.000 1.219 33 T HN 0.574 nan 8.240 nan 0.000 0.506 34 D N 0.483 120.899 120.400 0.027 0.000 2.371 34 D HA 0.191 4.831 4.640 -0.000 0.000 0.242 34 D C -1.832 174.494 176.300 0.045 0.000 1.218 34 D CA -1.764 52.256 54.000 0.034 0.000 0.945 34 D CB 0.097 40.916 40.800 0.033 0.000 1.137 34 D HN 0.217 nan 8.370 nan 0.000 0.464 35 P HA -0.102 nan 4.420 nan 0.000 0.223 35 P C -0.013 177.311 177.300 0.041 0.000 1.140 35 P CA 1.130 64.252 63.100 0.038 0.000 0.783 35 P CB 0.141 31.858 31.700 0.028 0.000 0.759 36 D N -2.585 117.838 120.400 0.038 0.000 2.363 36 D HA 0.220 4.860 4.640 -0.000 0.000 0.214 36 D C 1.501 177.821 176.300 0.034 0.000 1.093 36 D CA 0.509 54.528 54.000 0.032 0.000 0.837 36 D CB -0.273 40.540 40.800 0.021 0.000 0.948 36 D HN 0.046 nan 8.370 nan 0.000 0.507 37 G N 0.924 109.757 108.800 0.054 0.000 2.143 37 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.249 37 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.249 37 G C -0.074 174.811 174.900 -0.024 0.000 0.981 37 G CA -0.408 44.721 45.100 0.047 0.000 0.665 37 G HN 0.345 nan 8.290 nan 0.000 0.528 38 N N 2.555 121.248 118.700 -0.011 0.000 2.444 38 N HA 0.497 5.237 4.740 -0.000 0.000 0.271 38 N C -2.076 173.415 175.510 -0.032 0.000 1.069 38 N CA -1.170 51.862 53.050 -0.030 0.000 0.965 38 N CB 1.477 39.958 38.487 -0.010 0.000 1.092 38 N HN 0.168 nan 8.380 nan 0.000 0.476 39 P HA -0.044 nan 4.420 nan 0.000 0.265 39 P C -0.008 177.264 177.300 -0.045 0.000 1.187 39 P CA 0.315 63.389 63.100 -0.043 0.000 0.766 39 P CB 1.179 32.848 31.700 -0.051 0.000 0.820 40 I N 0.697 121.205 120.570 -0.102 0.000 3.565 40 I HA 0.061 4.231 4.170 -0.000 0.000 0.287 40 I C 1.000 176.919 176.117 -0.330 0.000 1.193 40 I CA 0.913 62.029 61.300 -0.306 0.000 1.402 40 I CB 0.487 38.202 38.000 -0.475 0.000 1.284 40 I HN 0.478 nan 8.210 nan 0.000 0.454 41 T N -1.851 112.615 114.554 -0.148 0.000 2.739 41 T HA 0.397 4.747 4.350 -0.000 0.000 0.303 41 T C -1.807 172.989 174.700 0.160 0.000 1.389 41 T CA -0.789 61.285 62.100 -0.043 0.000 1.001 41 T CB 2.169 70.947 68.868 -0.151 0.000 1.436 41 T HN 0.319 nan 8.240 nan 0.000 0.500 42 W N -0.678 120.585 121.300 -0.061 0.000 2.937 42 W HA 0.795 5.455 4.660 0.000 0.000 0.360 42 W C -1.584 174.921 176.519 -0.022 0.000 1.215 42 W CA -0.856 56.466 57.345 -0.038 0.000 1.183 42 W CB 0.714 30.149 29.460 -0.042 0.000 1.458 42 W HN 1.049 nan 8.180 nan 0.000 0.574 43 S N 0.430 116.298 115.700 0.281 0.000 2.757 43 S HA 0.805 5.275 4.470 -0.000 0.000 0.285 43 S C -1.069 173.708 174.600 0.294 0.000 1.196 43 S CA 0.255 58.492 58.200 0.062 0.000 0.856 43 S CB 1.081 64.264 63.200 -0.028 0.000 1.212 43 S HN 1.524 nan 8.310 nan 0.000 0.516 44 S N -0.831 114.966 115.700 0.162 0.000 2.707 44 S HA 0.425 4.895 4.470 -0.000 0.000 0.270 44 S C 0.878 175.556 174.600 0.130 0.000 1.031 44 S CA 0.001 58.312 58.200 0.185 0.000 0.866 44 S CB 0.179 63.550 63.200 0.285 0.000 1.114 44 S HN 1.553 nan 8.310 nan 0.000 0.465 45 G N 0.457 109.335 108.800 0.129 0.000 2.485 45 G HA2 0.103 4.063 3.960 -0.000 0.000 0.221 45 G HA3 0.103 4.063 3.960 -0.000 0.000 0.221 45 G C 1.195 176.204 174.900 0.181 0.000 1.115 45 G CA 1.201 46.395 45.100 0.157 0.000 0.751 45 G HN 1.440 nan 8.290 nan 0.000 0.567 46 G N -0.084 108.805 108.800 0.149 0.000 2.426 46 G HA2 0.002 3.962 3.960 -0.000 0.000 0.214 46 G HA3 0.002 3.962 3.960 -0.000 0.000 0.214 46 G C 1.702 176.649 174.900 0.079 0.000 1.156 46 G CA 0.851 46.028 45.100 0.128 0.000 0.802 46 G HN 0.288 nan 8.290 nan 0.000 0.534 47 V N 1.878 121.828 119.914 0.059 0.000 2.255 47 V HA -0.082 4.038 4.120 -0.000 0.000 0.247 47 V C 1.696 177.759 176.094 -0.051 0.000 1.051 47 V CA 0.790 63.062 62.300 -0.047 0.000 1.018 47 V CB -0.382 31.344 31.823 -0.162 0.000 0.641 47 V HN 0.183 nan 8.190 nan 0.000 0.445 48 I N 0.132 120.684 120.570 -0.029 0.000 3.327 48 I HA 0.168 4.338 4.170 -0.000 0.000 0.280 48 I C 2.109 178.174 176.117 -0.087 0.000 1.207 48 I CA 0.857 62.117 61.300 -0.067 0.000 1.280 48 I CB -0.874 37.093 38.000 -0.056 0.000 1.417 48 I HN 0.266 nan 8.210 nan 0.000 0.639 49 G N 2.945 111.625 108.800 -0.200 0.000 2.766 49 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.222 49 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.222 49 G C 0.422 175.242 174.900 -0.132 0.000 1.225 49 G CA 0.661 45.624 45.100 -0.229 0.000 0.784 49 G HN 0.630 nan 8.290 nan 0.000 0.631 50 Y N 0.605 120.921 120.300 0.026 0.000 3.167 50 Y HA -0.053 4.497 4.550 -0.000 0.000 0.354 50 Y C 1.651 177.572 175.900 0.036 0.000 1.253 50 Y CA 1.076 59.197 58.100 0.036 0.000 1.580 50 Y CB 0.370 38.855 38.460 0.041 0.000 1.164 50 Y HN 0.178 nan 8.280 nan 0.000 0.617 51 K N 1.612 122.140 120.400 0.214 0.000 2.589 51 K HA 0.153 4.473 4.320 -0.000 0.000 0.218 51 K C 1.139 177.803 176.600 0.107 0.000 1.468 51 K CA 0.407 56.773 56.287 0.132 0.000 1.002 51 K CB 1.129 33.683 32.500 0.090 0.000 1.200 51 K HN 0.817 nan 8.250 nan 0.000 0.614 52 G N 1.096 109.962 108.800 0.111 0.000 3.380 52 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.188 52 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.188 52 G C 0.871 175.807 174.900 0.061 0.000 1.892 52 G CA 0.253 45.399 45.100 0.077 0.000 0.912 52 G HN 0.124 nan 8.290 nan 0.000 0.609 53 S N -0.376 115.350 115.700 0.044 0.000 2.593 53 S HA 0.108 4.578 4.470 -0.000 0.000 0.217 53 S C 1.793 176.386 174.600 -0.012 0.000 0.966 53 S CA 0.007 58.223 58.200 0.026 0.000 0.914 53 S CB 0.105 63.320 63.200 0.025 0.000 0.776 53 S HN 0.426 nan 8.310 nan 0.000 0.523 54 R N 1.475 121.951 120.500 -0.040 0.000 2.240 54 R HA 0.199 4.539 4.340 -0.000 0.000 0.203 54 R C 1.784 177.923 176.300 -0.269 0.000 1.011 54 R CA 0.496 56.473 56.100 -0.204 0.000 1.007 54 R CB -0.174 29.927 30.300 -0.331 0.000 0.911 54 R HN 0.420 nan 8.270 nan 0.000 0.468 55 K N 0.307 120.659 120.400 -0.079 0.000 2.211 55 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 55 K C 2.054 178.628 176.600 -0.043 0.000 1.047 55 K CA 1.340 57.616 56.287 -0.019 0.000 0.935 55 K CB -0.130 32.410 32.500 0.066 0.000 0.728 55 K HN 0.285 nan 8.250 nan 0.000 0.452 56 G N 1.089 109.863 108.800 -0.043 0.000 2.421 56 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.217 56 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.217 56 G C 0.472 175.334 174.900 -0.064 0.000 1.143 56 G CA 0.208 45.285 45.100 -0.037 0.000 0.784 56 G HN 0.196 nan 8.290 nan 0.000 0.541 57 T N 2.390 116.885 114.554 -0.098 0.000 2.902 57 T HA 0.046 4.396 4.350 -0.000 0.000 0.317 57 T C -1.217 173.456 174.700 -0.044 0.000 1.064 57 T CA -0.041 62.007 62.100 -0.086 0.000 1.130 57 T CB 1.193 69.962 68.868 -0.164 0.000 1.073 57 T HN 0.012 nan 8.240 nan 0.000 0.524 58 P HA -0.065 nan 4.420 nan 0.000 0.219 58 P C 1.111 178.454 177.300 0.071 0.000 1.150 58 P CA 0.616 63.728 63.100 0.020 0.000 0.814 58 P CB -0.000 31.719 31.700 0.031 0.000 0.787 59 Y N 1.204 121.478 120.300 -0.045 0.000 2.089 59 Y HA -0.192 4.358 4.550 -0.000 0.000 0.282 59 Y C 2.430 178.346 175.900 0.026 0.000 1.139 59 Y CA 1.463 59.560 58.100 -0.004 0.000 1.123 59 Y CB -1.270 37.193 38.460 0.005 0.000 0.980 59 Y HN -0.127 nan 8.280 nan 0.000 0.493 60 A N 0.599 123.365 122.820 -0.089 0.000 1.927 60 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 60 A C 2.476 180.021 177.584 -0.064 0.000 1.185 60 A CA 2.629 54.616 52.037 -0.084 0.000 0.639 60 A CB -1.634 17.265 19.000 -0.169 0.000 0.820 60 A HN 0.648 nan 8.150 nan 0.000 0.451 61 A N -0.999 121.790 122.820 -0.051 0.000 1.908 61 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 61 A C 2.195 179.752 177.584 -0.045 0.000 1.181 61 A CA 1.994 54.014 52.037 -0.029 0.000 0.627 61 A CB -0.613 18.373 19.000 -0.023 0.000 0.818 61 A HN 0.717 nan 8.150 nan 0.000 0.445 62 Q N -0.229 119.526 119.800 -0.075 0.000 2.002 62 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 62 Q C 2.028 177.955 176.000 -0.123 0.000 0.988 62 Q CA 1.892 57.646 55.803 -0.082 0.000 0.843 62 Q CB -0.313 28.386 28.738 -0.064 0.000 0.908 62 Q HN 0.664 nan 8.270 nan 0.000 0.420 63 L N 0.268 121.348 121.223 -0.238 0.000 2.012 63 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 63 L C 2.662 179.479 176.870 -0.088 0.000 1.073 63 L CA 1.168 55.894 54.840 -0.190 0.000 0.748 63 L CB -0.881 41.029 42.059 -0.249 0.000 0.891 63 L HN 0.376 nan 8.230 nan 0.000 0.431 64 A N 0.100 122.889 122.820 -0.052 0.000 1.908 64 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 64 A C 2.546 180.129 177.584 -0.001 0.000 1.181 64 A CA 1.950 53.983 52.037 -0.006 0.000 0.627 64 A CB -0.692 18.329 19.000 0.035 0.000 0.818 64 A HN 0.439 nan 8.150 nan 0.000 0.445 65 A N -0.340 122.476 122.820 -0.008 0.000 1.877 65 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 65 A C 2.167 179.747 177.584 -0.006 0.000 1.186 65 A CA 1.485 53.523 52.037 0.002 0.000 0.620 65 A CB -0.577 18.422 19.000 -0.001 0.000 0.822 65 A HN 0.476 nan 8.150 nan 0.000 0.443 66 L N -0.748 120.461 121.223 -0.022 0.000 2.093 66 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 66 L C 2.369 179.224 176.870 -0.024 0.000 1.085 66 L CA 1.526 56.354 54.840 -0.021 0.000 0.755 66 L CB -0.593 41.450 42.059 -0.027 0.000 0.904 66 L HN 0.398 nan 8.230 nan 0.000 0.435 67 D N 0.304 120.682 120.400 -0.037 0.000 2.104 67 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 67 D C 2.176 178.450 176.300 -0.043 0.000 0.994 67 D CA 1.532 55.502 54.000 -0.050 0.000 0.830 67 D CB 0.119 40.877 40.800 -0.070 0.000 0.959 67 D HN 0.234 nan 8.370 nan 0.000 0.452 68 A N 0.764 123.568 122.820 -0.026 0.000 1.859 68 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 68 A C 2.430 180.009 177.584 -0.009 0.000 1.198 68 A CA 2.972 55.002 52.037 -0.010 0.000 0.629 68 A CB -1.404 17.613 19.000 0.029 0.000 0.830 68 A HN 0.343 nan 8.150 nan 0.000 0.446 69 A N -0.238 122.581 122.820 -0.002 0.000 1.849 69 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 69 A C 2.104 179.691 177.584 0.006 0.000 1.202 69 A CA 2.232 54.271 52.037 0.003 0.000 0.629 69 A CB -0.709 18.293 19.000 0.004 0.000 0.834 69 A HN 0.572 nan 8.150 nan 0.000 0.447 70 K N -0.237 120.164 120.400 0.001 0.000 2.034 70 K HA -0.219 4.101 4.320 -0.000 0.000 0.214 70 K C 2.094 178.706 176.600 0.020 0.000 1.051 70 K CA 2.014 58.305 56.287 0.007 0.000 0.931 70 K CB -0.278 32.220 32.500 -0.004 0.000 0.715 70 K HN 0.446 nan 8.250 nan 0.000 0.446 71 K N 0.172 120.575 120.400 0.004 0.000 2.160 71 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 71 K C 1.937 178.577 176.600 0.067 0.000 1.047 71 K CA 1.353 57.654 56.287 0.022 0.000 0.930 71 K CB -0.127 32.352 32.500 -0.035 0.000 0.720 71 K HN 0.201 nan 8.250 nan 0.000 0.450 72 A N 0.273 123.105 122.820 0.019 0.000 2.251 72 A HA 0.035 4.355 4.320 -0.000 0.000 0.209 72 A C 1.763 179.402 177.584 0.092 0.000 1.187 72 A CA 0.447 52.491 52.037 0.011 0.000 0.823 72 A CB -0.076 18.903 19.000 -0.036 0.000 0.846 72 A HN 0.094 nan 8.150 nan 0.000 0.486 73 M N -0.846 118.806 119.600 0.088 0.000 2.334 73 M HA 0.074 4.554 4.480 -0.000 0.000 0.266 73 M C 2.364 178.727 176.300 0.106 0.000 1.082 73 M CA 1.281 56.627 55.300 0.078 0.000 1.141 73 M CB -1.306 31.321 32.600 0.045 0.000 1.380 73 M HN 0.444 nan 8.290 nan 0.000 0.440 74 A N -0.642 122.263 122.820 0.141 0.000 2.076 74 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 74 A C 1.332 178.976 177.584 0.100 0.000 1.160 74 A CA 1.311 53.415 52.037 0.111 0.000 0.653 74 A CB -0.838 18.237 19.000 0.125 0.000 0.801 74 A HN 0.489 nan 8.150 nan 0.000 0.455 75 Y N -0.529 119.772 120.300 0.003 0.000 2.493 75 Y HA 0.367 4.917 4.550 -0.000 0.000 0.275 75 Y C 1.744 177.648 175.900 0.008 0.000 1.183 75 Y CA -0.340 57.764 58.100 0.007 0.000 1.258 75 Y CB -0.426 38.041 38.460 0.013 0.000 1.108 75 Y HN 0.399 nan 8.280 nan 0.000 0.521 76 G N 0.799 109.677 108.800 0.130 0.000 2.203 76 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.263 76 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.263 76 G C 0.443 175.389 174.900 0.076 0.000 1.012 76 G CA 0.430 45.576 45.100 0.077 0.000 0.749 76 G HN 0.420 nan 8.290 nan 0.000 0.512 77 M N -0.620 119.035 119.600 0.092 0.000 2.242 77 M HA 0.484 4.964 4.480 -0.000 0.000 0.344 77 M C 1.215 177.540 176.300 0.042 0.000 1.140 77 M CA 0.512 55.849 55.300 0.062 0.000 1.160 77 M CB 0.684 33.316 32.600 0.054 0.000 1.491 77 M HN 0.249 nan 8.290 nan 0.000 0.459 78 Q N 0.955 120.773 119.800 0.031 0.000 2.527 78 Q HA 0.188 4.528 4.340 -0.000 0.000 0.252 78 Q C -0.297 175.713 176.000 0.016 0.000 0.827 78 Q CA 0.029 55.845 55.803 0.022 0.000 0.979 78 Q CB 1.012 29.761 28.738 0.020 0.000 1.248 78 Q HN 0.836 nan 8.270 nan 0.000 0.578 79 S N 0.453 116.161 115.700 0.014 0.000 2.513 79 S HA 0.742 5.212 4.470 -0.000 0.000 0.299 79 S C -0.339 174.264 174.600 0.006 0.000 1.087 79 S CA -0.669 57.536 58.200 0.008 0.000 1.012 79 S CB 1.936 65.140 63.200 0.006 0.000 1.044 79 S HN 0.161 nan 8.310 nan 0.000 0.485 80 V N -0.878 119.035 119.914 -0.001 0.000 3.141 80 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 80 V C -1.462 174.619 176.094 -0.023 0.000 1.157 80 V CA -0.938 61.357 62.300 -0.008 0.000 1.041 80 V CB 2.005 33.824 31.823 -0.007 0.000 1.071 80 V HN 0.835 nan 8.190 nan 0.000 0.441 81 D N 1.417 121.793 120.400 -0.040 0.000 2.453 81 D HA 0.527 5.167 4.640 -0.000 0.000 0.238 81 D C -0.361 175.873 176.300 -0.110 0.000 1.088 81 D CA -0.002 53.959 54.000 -0.065 0.000 0.854 81 D CB 1.757 42.517 40.800 -0.066 0.000 1.076 81 D HN 0.541 nan 8.370 nan 0.000 0.533 82 V N 3.632 123.489 119.914 -0.096 0.000 2.686 82 V HA 0.297 4.417 4.120 -0.000 0.000 0.295 82 V C 0.678 176.669 176.094 -0.173 0.000 1.055 82 V CA -0.120 62.109 62.300 -0.120 0.000 1.050 82 V CB 0.951 32.733 31.823 -0.069 0.000 0.984 82 V HN 0.357 nan 8.190 nan 0.000 0.482 83 I N 4.686 125.105 120.570 -0.252 0.000 2.478 83 I HA 0.432 4.602 4.170 -0.000 0.000 0.287 83 I C -0.683 175.343 176.117 -0.150 0.000 1.042 83 I CA -0.617 60.513 61.300 -0.283 0.000 1.067 83 I CB 2.042 39.661 38.000 -0.634 0.000 1.233 83 I HN 0.294 nan 8.210 nan 0.000 0.431 84 V N 5.975 125.844 119.914 -0.074 0.000 2.547 84 V HA 0.607 4.727 4.120 -0.000 0.000 0.299 84 V C -0.060 176.035 176.094 0.003 0.000 1.040 84 V CA -0.722 61.564 62.300 -0.025 0.000 0.913 84 V CB 1.705 33.510 31.823 -0.030 0.000 0.992 84 V HN 0.675 nan 8.190 nan 0.000 0.449 85 R N 2.163 122.676 120.500 0.021 0.000 2.538 85 R HA 0.672 5.012 4.340 -0.000 0.000 0.292 85 R C 0.095 176.360 176.300 -0.058 0.000 1.008 85 R CA -0.070 56.044 56.100 0.023 0.000 0.896 85 R CB 2.087 32.453 30.300 0.110 0.000 1.187 85 R HN 1.295 nan 8.270 nan 0.000 0.440 86 G N 1.318 110.084 108.800 -0.057 0.000 2.746 86 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.685 86 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.685 86 G C -0.599 174.246 174.900 -0.092 0.000 1.350 86 G CA -0.795 44.246 45.100 -0.098 0.000 0.837 86 G HN 0.487 nan 8.290 nan 0.000 0.564 87 T N -0.060 114.447 114.554 -0.078 0.000 2.948 87 T HA 0.957 5.307 4.350 -0.000 0.000 0.285 87 T C 0.597 175.102 174.700 -0.324 0.000 1.019 87 T CA 0.639 62.679 62.100 -0.099 0.000 1.013 87 T CB 1.756 70.663 68.868 0.065 0.000 1.117 87 T HN 2.411 nan 8.240 nan 0.000 0.533 88 G N -0.094 108.381 108.800 -0.542 0.000 2.226 88 G HA2 0.484 4.444 3.960 -0.000 0.000 0.257 88 G HA3 0.484 4.444 3.960 -0.000 0.000 0.257 88 G C -0.631 173.956 174.900 -0.522 0.000 1.732 88 G CA -0.497 44.070 45.100 -0.888 0.000 0.914 88 G HN 0.898 nan 8.290 nan 0.000 0.742 89 A N 0.546 123.060 122.820 -0.511 0.000 2.553 89 A HA 0.581 4.901 4.320 -0.000 0.000 0.258 89 A C 1.739 179.237 177.584 -0.143 0.000 1.069 89 A CA 1.864 53.784 52.037 -0.194 0.000 0.767 89 A CB -0.325 18.627 19.000 -0.080 0.000 0.997 89 A HN 2.879 nan 8.150 nan 0.000 0.512 90 G N 2.026 110.769 108.800 -0.096 0.000 2.138 90 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.193 90 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.193 90 G C 0.982 175.843 174.900 -0.066 0.000 0.998 90 G CA 0.540 45.602 45.100 -0.063 0.000 0.668 90 G HN 0.976 nan 8.290 nan 0.000 0.516 91 R N 0.207 120.657 120.500 -0.085 0.000 2.055 91 R HA 0.059 4.399 4.340 -0.000 0.000 0.226 91 R C 2.036 178.311 176.300 -0.041 0.000 1.135 91 R CA 1.726 57.783 56.100 -0.072 0.000 0.959 91 R CB -0.209 30.037 30.300 -0.091 0.000 0.854 91 R HN 0.270 nan 8.270 nan 0.000 0.431 92 E N 0.705 120.883 120.200 -0.036 0.000 2.153 92 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 92 E C 2.043 178.637 176.600 -0.010 0.000 0.988 92 E CA 0.988 57.376 56.400 -0.020 0.000 0.811 92 E CB -0.008 29.683 29.700 -0.015 0.000 0.746 92 E HN 0.271 nan 8.360 nan 0.000 0.466 93 Q N -0.471 119.324 119.800 -0.007 0.000 2.124 93 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 93 Q C 2.054 178.055 176.000 0.003 0.000 0.977 93 Q CA 1.413 57.219 55.803 0.006 0.000 0.850 93 Q CB -0.346 28.402 28.738 0.016 0.000 0.901 93 Q HN 0.321 nan 8.270 nan 0.000 0.429 94 A N 1.175 123.992 122.820 -0.005 0.000 1.858 94 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 94 A C 2.029 179.611 177.584 -0.002 0.000 1.190 94 A CA 1.280 53.315 52.037 -0.003 0.000 0.617 94 A CB -0.623 18.376 19.000 -0.001 0.000 0.827 94 A HN 0.315 nan 8.150 nan 0.000 0.443 95 I N -0.511 120.055 120.570 -0.007 0.000 2.185 95 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 95 I C 2.602 178.716 176.117 -0.004 0.000 1.088 95 I CA 2.019 63.314 61.300 -0.009 0.000 1.347 95 I CB -1.272 36.720 38.000 -0.013 0.000 1.041 95 I HN 0.300 nan 8.210 nan 0.000 0.415 96 R N 0.631 121.131 120.500 -0.000 0.000 2.062 96 R HA 0.044 4.384 4.340 -0.000 0.000 0.229 96 R C 2.529 178.833 176.300 0.007 0.000 1.128 96 R CA 1.424 57.527 56.100 0.005 0.000 0.960 96 R CB -0.609 29.696 30.300 0.010 0.000 0.855 96 R HN 0.391 nan 8.270 nan 0.000 0.432 97 A N 0.970 123.795 122.820 0.008 0.000 1.917 97 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 97 A C 2.055 179.642 177.584 0.005 0.000 1.182 97 A CA 1.433 53.474 52.037 0.007 0.000 0.633 97 A CB -0.715 18.285 19.000 0.000 0.000 0.819 97 A HN 0.207 nan 8.150 nan 0.000 0.448 98 L N -1.292 119.933 121.223 0.003 0.000 1.973 98 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 98 L C 2.918 179.789 176.870 0.002 0.000 1.073 98 L CA 1.879 56.721 54.840 0.002 0.000 0.746 98 L CB -1.129 40.930 42.059 0.000 0.000 0.891 98 L HN 0.492 nan 8.230 nan 0.000 0.433 99 Q N 0.116 119.916 119.800 0.001 0.000 2.103 99 Q HA -0.240 4.100 4.340 -0.000 0.000 0.213 99 Q C 1.186 177.188 176.000 0.004 0.000 1.008 99 Q CA 1.904 57.707 55.803 0.001 0.000 0.879 99 Q CB -0.409 28.329 28.738 0.000 0.000 0.946 99 Q HN 0.547 nan 8.270 nan 0.000 0.413 100 A N 1.075 123.899 122.820 0.006 0.000 3.091 100 A HA 0.280 4.600 4.320 -0.000 0.000 0.264 100 A C -0.039 177.551 177.584 0.009 0.000 1.673 100 A CA 0.181 52.224 52.037 0.009 0.000 1.362 100 A CB -0.201 18.806 19.000 0.012 0.000 1.137 100 A HN 0.256 nan 8.150 nan 0.000 0.617 101 S N -1.079 114.626 115.700 0.008 0.000 2.640 101 S HA 0.427 4.897 4.470 -0.000 0.000 0.163 101 S C 0.976 175.581 174.600 0.008 0.000 0.936 101 S CA 0.522 58.727 58.200 0.008 0.000 1.081 101 S CB -0.571 62.633 63.200 0.006 0.000 1.720 101 S HN 2.149 nan 8.310 nan 0.000 0.488 102 G N 2.249 111.054 108.800 0.008 0.000 3.246 102 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.227 102 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.227 102 G C 0.232 175.137 174.900 0.009 0.000 1.291 102 G CA 0.584 45.689 45.100 0.009 0.000 0.900 102 G HN 0.852 nan 8.290 nan 0.000 0.538 103 L N 1.539 122.767 121.223 0.009 0.000 2.540 103 L HA 0.189 4.529 4.340 -0.000 0.000 0.276 103 L C 1.042 177.915 176.870 0.005 0.000 1.212 103 L CA 0.118 54.963 54.840 0.008 0.000 0.893 103 L CB 0.772 42.835 42.059 0.007 0.000 1.138 103 L HN 0.522 nan 8.230 nan 0.000 0.491 104 Q N 3.090 122.892 119.800 0.004 0.000 2.322 104 Q HA 0.258 4.598 4.340 -0.000 0.000 0.256 104 Q C -1.045 174.953 176.000 -0.002 0.000 0.960 104 Q CA -0.651 55.153 55.803 0.002 0.000 0.934 104 Q CB 1.405 30.145 28.738 0.003 0.000 1.200 104 Q HN 0.458 nan 8.270 nan 0.000 0.435 105 V N 6.499 126.411 119.914 -0.005 0.000 2.370 105 V HA 0.038 4.158 4.120 -0.000 0.000 0.257 105 V C 0.905 176.991 176.094 -0.012 0.000 1.064 105 V CA -0.180 62.114 62.300 -0.011 0.000 0.975 105 V CB 0.722 32.538 31.823 -0.012 0.000 1.067 105 V HN 0.761 nan 8.190 nan 0.000 0.485 106 K N 2.672 123.063 120.400 -0.014 0.000 2.167 106 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 106 K C 0.880 177.469 176.600 -0.018 0.000 1.052 106 K CA 0.877 57.156 56.287 -0.013 0.000 0.956 106 K CB 0.210 32.703 32.500 -0.013 0.000 0.735 106 K HN 0.809 nan 8.250 nan 0.000 0.451 107 S N -0.833 114.852 115.700 -0.026 0.000 2.587 107 S HA 0.604 5.074 4.470 -0.000 0.000 0.269 107 S C -0.978 173.598 174.600 -0.040 0.000 1.154 107 S CA -1.081 57.101 58.200 -0.029 0.000 0.824 107 S CB 1.324 64.505 63.200 -0.032 0.000 1.118 107 S HN 0.002 nan 8.310 nan 0.000 0.462 108 I N 1.242 121.789 120.570 -0.038 0.000 2.582 108 I HA 0.688 4.858 4.170 -0.000 0.000 0.292 108 I C -1.316 174.773 176.117 -0.046 0.000 1.066 108 I CA -1.089 60.184 61.300 -0.045 0.000 1.053 108 I CB 2.213 40.193 38.000 -0.033 0.000 1.241 108 I HN 0.539 nan 8.210 nan 0.000 0.421 109 V N 3.792 123.670 119.914 -0.060 0.000 2.668 109 V HA 0.263 4.383 4.120 -0.000 0.000 0.304 109 V C -0.830 175.235 176.094 -0.048 0.000 1.071 109 V CA -0.594 61.675 62.300 -0.051 0.000 0.894 109 V CB 2.330 34.117 31.823 -0.060 0.000 1.008 109 V HN 0.697 nan 8.190 nan 0.000 0.425 110 D N 3.218 123.601 120.400 -0.029 0.000 2.295 110 D HA 0.258 4.898 4.640 -0.000 0.000 0.248 110 D C -0.596 175.699 176.300 -0.009 0.000 1.154 110 D CA 0.144 54.133 54.000 -0.019 0.000 0.857 110 D CB 1.734 42.528 40.800 -0.011 0.000 1.117 110 D HN 0.685 nan 8.370 nan 0.000 0.468 111 D N 2.656 123.055 120.400 -0.002 0.000 2.945 111 D HA 0.098 4.738 4.640 -0.000 0.000 0.366 111 D C -0.749 175.569 176.300 0.030 0.000 1.352 111 D CA -0.338 53.672 54.000 0.015 0.000 0.810 111 D CB 0.275 41.086 40.800 0.018 0.000 1.170 111 D HN 0.099 nan 8.370 nan 0.000 0.461 112 T N 2.948 117.516 114.554 0.022 0.000 2.853 112 T HA 0.227 4.577 4.350 -0.000 0.000 0.298 112 T C -2.103 172.613 174.700 0.026 0.000 0.978 112 T CA -0.763 61.351 62.100 0.023 0.000 1.152 112 T CB 1.030 69.906 68.868 0.013 0.000 0.914 112 T HN 0.234 nan 8.240 nan 0.000 0.539 113 P HA 0.332 nan 4.420 nan 0.000 0.276 113 P C -0.976 176.331 177.300 0.012 0.000 1.235 113 P CA -0.365 62.743 63.100 0.012 0.000 0.772 113 P CB 0.973 32.675 31.700 0.004 0.000 0.871 114 V N 5.128 125.054 119.914 0.020 0.000 2.569 114 V HA 0.459 4.579 4.120 -0.000 0.000 0.301 114 V C -2.463 173.659 176.094 0.046 0.000 1.044 114 V CA -2.031 60.294 62.300 0.041 0.000 0.874 114 V CB 1.886 33.752 31.823 0.071 0.000 1.002 114 V HN 0.533 nan 8.190 nan 0.000 0.424 115 P HA 0.391 nan 4.420 nan 0.000 0.274 115 P C -0.750 176.662 177.300 0.186 0.000 1.237 115 P CA -0.128 62.978 63.100 0.010 0.000 0.793 115 P CB 0.610 32.308 31.700 -0.003 0.000 0.977 116 H N 0.910 119.980 119.070 -0.000 0.000 2.713 116 H HA 0.187 4.743 4.556 -0.000 0.000 0.294 116 H C 0.027 175.356 175.328 0.001 0.000 1.366 116 H CA -0.623 55.426 56.048 0.001 0.000 1.139 116 H CB -1.449 28.314 29.762 0.001 0.000 1.487 116 H HN 0.395 nan 8.280 nan 0.000 0.504 117 N N 0.548 119.318 118.700 0.116 0.000 2.441 117 N HA -0.137 4.603 4.740 -0.000 0.000 0.292 117 N C 0.897 176.433 175.510 0.042 0.000 1.378 117 N CA 0.946 54.033 53.050 0.061 0.000 0.651 117 N CB -0.496 38.021 38.487 0.049 0.000 0.926 117 N HN 0.733 nan 8.380 nan 0.000 0.517 118 G N -0.113 108.700 108.800 0.022 0.000 2.754 118 G HA2 0.130 4.090 3.960 -0.000 0.000 0.205 118 G HA3 0.130 4.090 3.960 -0.000 0.000 0.205 118 G C 0.188 175.089 174.900 0.002 0.000 1.213 118 G CA 0.317 45.422 45.100 0.009 0.000 0.616 118 G HN 0.560 nan 8.290 nan 0.000 0.900 119 C N 1.870 121.167 119.300 -0.005 0.000 2.319 119 C HA 0.642 5.102 4.460 -0.000 0.000 0.335 119 C C 0.757 175.745 174.990 -0.003 0.000 1.274 119 C CA -0.977 58.036 59.018 -0.008 0.000 1.806 119 C CB 0.597 28.325 27.740 -0.020 0.000 2.329 119 C HN 0.495 nan 8.230 nan 0.000 0.524 120 R N 3.634 124.136 120.500 0.003 0.000 2.458 120 R HA 0.188 4.528 4.340 -0.000 0.000 0.303 120 R C -2.088 174.220 176.300 0.014 0.000 1.013 120 R CA -0.486 55.621 56.100 0.012 0.000 1.026 120 R CB 0.118 30.427 30.300 0.015 0.000 0.948 120 R HN 0.514 nan 8.270 nan 0.000 0.417 121 P HA -0.003 nan 4.420 nan 0.000 0.271 121 P C -0.830 176.517 177.300 0.078 0.000 1.233 121 P CA -0.084 63.040 63.100 0.040 0.000 0.789 121 P CB 0.502 32.255 31.700 0.088 0.000 0.951 122 K N 1.034 121.507 120.400 0.121 0.000 2.258 122 K HA 0.047 4.367 4.320 -0.000 0.000 0.264 122 K C 1.298 178.004 176.600 0.175 0.000 1.007 122 K CA -0.439 55.938 56.287 0.150 0.000 0.941 122 K CB 0.485 33.114 32.500 0.215 0.000 0.966 122 K HN 0.372 nan 8.250 nan 0.000 0.480 123 K N 2.417 122.878 120.400 0.102 0.000 2.077 123 K HA -0.298 4.022 4.320 -0.000 0.000 0.213 123 K C 1.860 178.487 176.600 0.045 0.000 1.051 123 K CA 1.912 58.236 56.287 0.061 0.000 0.929 123 K CB -0.019 32.499 32.500 0.030 0.000 0.715 123 K HN 0.489 nan 8.250 nan 0.000 0.451 124 K N -0.369 120.048 120.400 0.030 0.000 2.293 124 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 124 K C 0.246 176.630 176.600 -0.360 0.000 1.045 124 K CA 1.322 57.499 56.287 -0.183 0.000 0.933 124 K CB -0.018 32.313 32.500 -0.282 0.000 0.736 124 K HN 0.212 nan 8.250 nan 0.000 0.463 125 F N 0.374 120.316 119.950 -0.014 0.000 2.855 125 F HA 0.331 4.858 4.527 -0.000 0.000 0.317 125 F C 0.486 176.280 175.800 -0.010 0.000 1.169 125 F CA -0.594 57.397 58.000 -0.015 0.000 1.299 125 F CB 0.541 39.536 39.000 -0.008 0.000 0.962 125 F HN -0.240 nan 8.300 nan 0.000 0.506 126 R N -0.264 120.300 120.500 0.105 0.000 2.944 126 R HA 0.519 4.859 4.340 -0.000 0.000 0.233 126 R C 0.554 176.872 176.300 0.030 0.000 1.346 126 R CA -0.987 55.154 56.100 0.069 0.000 1.082 126 R CB 0.802 31.135 30.300 0.055 0.000 1.434 126 R HN 0.007 nan 8.270 nan 0.000 0.510 127 K N -1.402 119.013 120.400 0.024 0.000 3.407 127 K HA -0.221 4.099 4.320 -0.000 0.000 0.312 127 K C 0.094 176.700 176.600 0.010 0.000 1.302 127 K CA 0.687 56.980 56.287 0.011 0.000 0.931 127 K CB -1.342 31.157 32.500 -0.001 0.000 1.257 127 K HN 0.722 nan 8.250 nan 0.000 0.454 128 A N 1.544 124.377 122.820 0.021 0.000 2.251 128 A HA 0.545 4.865 4.320 -0.000 0.000 0.277 128 A C 0.873 178.467 177.584 0.017 0.000 1.313 128 A CA 0.722 52.772 52.037 0.021 0.000 0.813 128 A CB -0.024 19.000 19.000 0.040 0.000 1.210 128 A HN 1.130 nan 8.150 nan 0.000 0.509 129 S N 0.000 115.710 115.700 0.017 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.208 58.200 0.013 0.000 1.107 129 S CB 0.000 63.209 63.200 0.015 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517