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 1sle_1_D DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.545 177.584 -0.066 0.000 1.274 13 A CA 0.000 52.092 52.037 0.091 0.000 0.836 13 A CB 0.000 19.050 19.000 0.083 0.000 0.831 14 E N 0.930 121.120 120.200 -0.017 0.000 2.049 14 E HA -0.421 nan 4.350 nan 0.000 0.198 14 E C 1.384 177.863 176.600 -0.202 0.000 1.007 14 E CA 3.344 59.651 56.400 -0.155 0.000 0.809 14 E CB -0.534 29.186 29.700 0.034 0.000 0.749 14 E HN 0.744 9.162 8.360 0.096 0.000 0.450 15 A N -1.851 120.907 122.820 -0.103 0.000 2.209 15 A HA -0.038 nan 4.320 nan 0.000 0.212 15 A C 1.045 178.573 177.584 -0.094 0.000 1.158 15 A CA 1.040 53.019 52.037 -0.096 0.000 0.742 15 A CB -1.093 17.876 19.000 -0.052 0.000 0.790 15 A HN 0.228 8.348 8.150 -0.051 0.000 0.472 16 G N -1.462 107.275 108.800 -0.104 0.000 2.395 16 G HA2 -0.134 nan 3.960 nan 0.000 0.214 16 G HA3 -0.134 nan 3.960 nan 0.000 0.214 16 G C 0.874 175.683 174.900 -0.151 0.000 1.177 16 G CA 1.067 46.140 45.100 -0.046 0.000 0.794 16 G HN -0.647 7.376 8.290 -0.126 0.192 0.532 17 I N 0.693 120.993 120.570 -0.451 0.000 2.252 17 I HA -0.352 nan 4.170 nan 0.000 0.245 17 I C 0.170 176.225 176.117 -0.104 0.000 1.102 17 I CA 2.984 64.041 61.300 -0.404 0.000 1.385 17 I CB 0.102 37.687 38.000 -0.693 0.000 1.064 17 I HN -0.503 7.327 8.210 -0.488 0.087 0.414 18 T N 2.212 116.650 114.554 -0.194 0.000 2.822 18 T HA -0.250 nan 4.350 nan 0.000 0.288 18 T C -0.409 174.189 174.700 -0.170 0.000 0.991 18 T CA 2.970 64.961 62.100 -0.181 0.000 1.176 18 T CB -0.926 67.841 68.868 -0.170 0.000 0.951 18 T HN -0.206 7.785 8.240 -0.239 0.106 0.526 19 G N 5.170 113.829 108.800 -0.234 0.000 2.368 19 G HA2 -0.116 nan 3.960 nan 0.000 0.269 19 G HA3 -0.116 nan 3.960 nan 0.000 0.269 19 G C -3.182 171.447 174.900 -0.452 0.000 1.291 19 G CA 0.640 45.526 45.100 -0.357 0.000 0.903 19 G HN -0.460 7.681 8.290 -0.249 0.000 0.483 20 T N 1.754 115.967 114.554 -0.568 0.000 2.770 20 T HA 0.716 nan 4.350 nan 0.000 0.283 20 T C -1.114 173.110 174.700 -0.793 0.000 0.988 20 T CA -0.182 61.566 62.100 -0.586 0.000 0.957 20 T CB 0.831 69.418 68.868 -0.468 0.000 0.930 20 T HN -0.123 7.777 8.240 -0.567 0.000 0.443 21 W N 5.144 126.101 121.300 -0.572 0.000 2.781 21 W HA 0.465 nan 4.660 nan 0.000 0.345 21 W C -1.812 174.504 176.519 -0.339 0.000 1.085 21 W CA -1.759 55.404 57.345 -0.303 0.000 1.198 21 W CB 3.811 33.234 29.460 -0.063 0.000 1.423 21 W HN 0.805 8.759 8.180 -0.375 0.000 0.532 22 Y N -1.256 119.334 120.300 0.482 0.000 2.462 22 Y HA 0.412 nan 4.550 nan 0.000 0.346 22 Y C -1.379 174.753 175.900 0.387 0.000 0.976 22 Y CA -1.548 56.764 58.100 0.353 0.000 1.044 22 Y CB 2.995 41.563 38.460 0.179 0.000 1.230 22 Y HN 0.990 9.609 8.280 0.565 0.000 0.455 23 N N 1.600 120.526 118.700 0.376 0.000 2.530 23 N HA 0.460 nan 4.740 nan 0.000 0.283 23 N C 1.755 177.320 175.510 0.092 0.000 1.238 23 N CA -1.914 51.152 53.050 0.028 0.000 0.971 23 N CB 1.130 39.413 38.487 -0.340 0.000 1.195 23 N HN -0.262 8.353 8.380 0.392 0.000 0.583 24 Q N -1.276 118.540 119.800 0.027 0.000 2.439 24 Q HA -0.131 nan 4.340 nan 0.000 0.211 24 Q C 0.337 176.369 176.000 0.055 0.000 0.978 24 Q CA 2.332 58.165 55.803 0.050 0.000 0.897 24 Q CB -0.805 27.956 28.738 0.039 0.000 0.956 24 Q HN 0.432 8.677 8.270 -0.040 0.000 0.483 25 L N -3.584 117.679 121.223 0.066 0.000 2.585 25 L HA 0.150 nan 4.340 nan 0.000 0.226 25 L C 0.426 177.348 176.870 0.087 0.000 1.113 25 L CA -0.297 54.586 54.840 0.072 0.000 0.876 25 L CB 0.408 42.516 42.059 0.082 0.000 1.072 25 L HN -0.591 7.882 8.230 0.068 -0.201 0.468 26 G N -3.319 105.549 108.800 0.113 0.000 2.194 26 G HA2 -0.347 nan 3.960 nan 0.000 0.236 26 G HA3 -0.347 nan 3.960 nan 0.000 0.236 26 G C 0.023 175.029 174.900 0.177 0.000 0.987 26 G CA -0.172 45.000 45.100 0.120 0.000 0.635 26 G HN -0.396 8.048 8.290 0.129 -0.076 0.520 27 S N 3.507 119.322 115.700 0.191 0.000 2.560 27 S HA 0.012 nan 4.470 nan 0.000 0.284 27 S C -0.567 174.108 174.600 0.126 0.000 1.327 27 S CA 1.841 60.134 58.200 0.156 0.000 1.055 27 S CB 0.479 63.818 63.200 0.231 0.000 0.868 27 S HN -0.538 8.033 8.310 0.190 -0.146 0.506 28 T N 5.085 119.624 114.554 -0.024 0.000 2.823 28 T HA 0.692 nan 4.350 nan 0.000 0.279 28 T C -2.238 172.312 174.700 -0.249 0.000 0.998 28 T CA -0.254 61.810 62.100 -0.061 0.000 0.994 28 T CB 2.183 71.057 68.868 0.009 0.000 0.960 28 T HN 0.180 8.370 8.240 -0.082 0.000 0.448 29 F N 6.554 126.261 119.950 -0.405 0.000 2.507 29 F HA 0.865 nan 4.527 nan 0.000 0.328 29 F C -2.990 172.618 175.800 -0.320 0.000 1.136 29 F CA -2.501 55.224 58.000 -0.457 0.000 0.930 29 F CB 3.108 41.767 39.000 -0.567 0.000 1.166 29 F HN 0.530 8.747 8.300 -0.140 0.000 0.436 30 I N 8.083 128.330 120.570 -0.539 0.000 2.389 30 I HA 0.658 nan 4.170 nan 0.000 0.288 30 I C -1.743 174.008 176.117 -0.610 0.000 0.999 30 I CA -0.980 60.013 61.300 -0.513 0.000 1.129 30 I CB 1.299 39.125 38.000 -0.289 0.000 1.288 30 I HN 0.471 8.478 8.210 -0.337 0.000 0.444 31 V N 3.929 123.451 119.914 -0.653 0.000 2.876 31 V HA 0.753 nan 4.120 nan 0.000 0.312 31 V C -1.168 174.715 176.094 -0.352 0.000 1.085 31 V CA -2.553 59.410 62.300 -0.562 0.000 0.945 31 V CB 2.667 34.050 31.823 -0.734 0.000 1.017 31 V HN 0.598 8.445 8.190 -0.571 0.000 0.428 32 T N 5.742 120.142 114.554 -0.258 0.000 2.779 32 T HA 0.549 nan 4.350 nan 0.000 0.280 32 T C -1.603 172.990 174.700 -0.179 0.000 0.987 32 T CA -0.959 61.027 62.100 -0.190 0.000 0.966 32 T CB 1.590 70.380 68.868 -0.130 0.000 0.933 32 T HN 0.738 8.835 8.240 -0.239 0.000 0.442 33 A N 7.457 130.160 122.820 -0.195 0.000 2.260 33 A HA 0.712 nan 4.320 nan 0.000 0.314 33 A C -1.019 176.554 177.584 -0.019 0.000 1.257 33 A CA -1.935 49.987 52.037 -0.192 0.000 0.871 33 A CB 1.276 19.990 19.000 -0.477 0.000 1.166 33 A HN 0.079 8.110 8.150 -0.200 0.000 0.522 34 G N 1.049 109.910 108.800 0.101 0.000 2.448 34 G HA2 0.139 nan 3.960 nan 0.000 0.285 34 G HA3 0.139 nan 3.960 nan 0.000 0.285 34 G C 0.267 175.265 174.900 0.162 0.000 1.176 34 G CA -1.095 44.064 45.100 0.099 0.000 0.852 34 G HN 0.104 8.473 8.290 0.132 0.000 0.530 35 A N 1.962 124.836 122.820 0.090 0.000 1.978 35 A HA -0.237 nan 4.320 nan 0.000 0.220 35 A C 0.738 178.335 177.584 0.021 0.000 1.170 35 A CA 2.908 54.990 52.037 0.075 0.000 0.636 35 A CB -0.445 18.577 19.000 0.036 0.000 0.810 35 A HN 0.542 8.725 8.150 0.055 0.000 0.448 36 D N -3.581 116.817 120.400 -0.002 0.000 2.328 36 D HA -0.002 nan 4.640 nan 0.000 0.226 36 D C -0.143 176.084 176.300 -0.122 0.000 1.066 36 D CA -0.263 53.704 54.000 -0.054 0.000 0.861 36 D CB 0.249 41.032 40.800 -0.027 0.000 0.912 36 D HN -0.165 8.197 8.370 0.020 0.020 0.521 37 G N -2.605 106.096 108.800 -0.165 0.000 2.205 37 G HA2 -0.294 nan 3.960 nan 0.000 0.180 37 G HA3 -0.294 nan 3.960 nan 0.000 0.180 37 G C -1.992 172.925 174.900 0.028 0.000 1.004 37 G CA -0.115 44.784 45.100 -0.335 0.000 0.670 37 G HN -0.358 7.857 8.290 -0.033 0.055 0.496 38 A N -0.852 122.050 122.820 0.136 0.000 2.340 38 A HA 0.614 nan 4.320 nan 0.000 0.268 38 A C -1.870 175.818 177.584 0.174 0.000 1.100 38 A CA -0.348 51.770 52.037 0.136 0.000 0.803 38 A CB 1.140 20.183 19.000 0.071 0.000 1.043 38 A HN -0.398 7.821 8.150 0.115 0.000 0.488 39 L N 2.553 123.844 121.223 0.113 0.000 2.381 39 L HA 0.674 nan 4.340 nan 0.000 0.274 39 L C -1.557 175.309 176.870 -0.007 0.000 0.988 39 L CA -0.563 54.296 54.840 0.031 0.000 0.824 39 L CB 3.640 45.738 42.059 0.064 0.000 1.263 39 L HN -0.271 8.022 8.230 0.104 0.000 0.410 40 T N 1.776 116.291 114.554 -0.065 0.000 2.883 40 T HA 0.815 nan 4.350 nan 0.000 0.301 40 T C -1.567 173.067 174.700 -0.110 0.000 1.158 40 T CA -2.050 60.015 62.100 -0.058 0.000 1.007 40 T CB 3.727 72.572 68.868 -0.038 0.000 1.186 40 T HN 0.444 8.623 8.240 -0.101 0.000 0.499 41 G N 0.505 109.255 108.800 -0.084 0.000 2.367 41 G HA2 0.127 nan 3.960 nan 0.000 0.272 41 G HA3 0.127 nan 3.960 nan 0.000 0.272 41 G C -2.840 172.034 174.900 -0.044 0.000 1.271 41 G CA 1.209 46.244 45.100 -0.109 0.000 0.893 41 G HN -0.394 7.869 8.290 -0.044 0.000 0.485 42 T N 2.238 116.766 114.554 -0.044 0.000 2.876 42 T HA 0.834 nan 4.350 nan 0.000 0.289 42 T C -2.367 172.405 174.700 0.121 0.000 1.014 42 T CA -0.126 61.998 62.100 0.038 0.000 0.986 42 T CB 3.108 71.972 68.868 -0.006 0.000 1.021 42 T HN -0.185 7.984 8.240 -0.118 0.000 0.458 43 Y N 5.352 125.721 120.300 0.115 0.000 2.393 43 Y HA 0.616 nan 4.550 nan 0.000 0.341 43 Y C -2.801 173.262 175.900 0.271 0.000 0.988 43 Y CA -1.970 56.247 58.100 0.195 0.000 1.078 43 Y CB 3.610 42.185 38.460 0.192 0.000 1.203 43 Y HN 0.699 9.168 8.280 0.315 0.000 0.453 44 E N 3.478 123.755 120.200 0.128 0.000 2.356 44 E HA 0.650 nan 4.350 nan 0.000 0.275 44 E C -1.541 175.201 176.600 0.236 0.000 0.904 44 E CA -2.149 54.416 56.400 0.275 0.000 0.757 44 E CB 4.226 34.012 29.700 0.143 0.000 1.232 44 E HN 0.569 8.791 8.360 -0.230 0.000 0.442 45 S N 1.252 117.149 115.700 0.328 0.000 2.414 45 S HA 0.220 nan 4.470 nan 0.000 0.267 45 S C 0.196 174.886 174.600 0.150 0.000 1.165 45 S CA -1.220 57.132 58.200 0.254 0.000 1.028 45 S CB 1.565 64.920 63.200 0.258 0.000 1.154 45 S HN 0.262 8.802 8.310 0.382 0.000 0.472 46 A N -1.246 121.641 122.820 0.111 0.000 2.580 46 A HA -0.280 nan 4.320 nan 0.000 0.302 46 A C -0.274 177.346 177.584 0.060 0.000 1.494 46 A CA 0.789 52.867 52.037 0.069 0.000 0.822 46 A CB -1.767 17.266 19.000 0.055 0.000 1.016 46 A HN 0.318 8.534 8.150 0.109 0.000 0.429 47 V N -5.162 114.796 119.914 0.074 0.000 5.562 47 V HA -0.474 nan 4.120 nan 0.000 0.232 47 V C 0.757 176.886 176.094 0.058 0.000 0.694 47 V CA 0.613 62.955 62.300 0.070 0.000 0.574 47 V CB -2.810 29.040 31.823 0.044 0.000 0.230 47 V HN 0.161 8.389 8.190 0.088 0.015 0.568 48 G N -0.708 108.133 108.800 0.068 0.000 2.460 48 G HA2 -0.255 nan 3.960 nan 0.000 0.208 48 G HA3 -0.255 nan 3.960 nan 0.000 0.208 48 G C -2.014 172.910 174.900 0.040 0.000 1.185 48 G CA -0.430 44.700 45.100 0.050 0.000 1.262 48 G HN 0.407 8.745 8.290 0.084 0.002 0.522 49 N N -0.146 118.564 118.700 0.018 0.000 5.411 49 N HA -0.362 nan 4.740 nan 0.000 0.369 49 N C 0.269 175.765 175.510 -0.023 0.000 1.223 49 N CA 0.365 53.413 53.050 -0.003 0.000 2.614 49 N CB 0.196 38.687 38.487 0.007 0.000 0.550 49 N HN 0.001 8.389 8.380 0.015 0.000 0.736 50 A N 1.639 124.423 122.820 -0.061 0.000 1.833 50 A HA -0.111 nan 4.320 nan 0.000 0.215 50 A C 1.100 178.600 177.584 -0.139 0.000 1.275 50 A CA 2.321 54.300 52.037 -0.096 0.000 0.602 50 A CB 0.075 18.998 19.000 -0.129 0.000 0.929 50 A HN 0.361 8.471 8.150 -0.065 0.000 0.462 51 E N -0.948 119.096 120.200 -0.260 0.000 2.731 51 E HA 0.232 nan 4.350 nan 0.000 0.220 51 E C -1.913 174.565 176.600 -0.202 0.000 1.087 51 E CA -1.044 55.181 56.400 -0.292 0.000 1.020 51 E CB -0.813 28.543 29.700 -0.573 0.000 1.339 51 E HN 0.268 8.437 8.360 -0.319 0.000 0.444 52 S N -1.008 114.650 115.700 -0.070 0.000 2.575 52 S HA 0.038 nan 4.470 nan 0.000 0.237 52 S C 0.116 174.798 174.600 0.137 0.000 0.975 52 S CA -0.509 57.762 58.200 0.118 0.000 0.960 52 S CB 0.711 63.994 63.200 0.138 0.000 0.822 52 S HN -0.395 7.793 8.310 -0.059 0.086 0.472 53 R N 1.137 121.572 120.500 -0.109 0.000 2.346 53 R HA 0.407 nan 4.340 nan 0.000 0.311 53 R C -1.209 174.917 176.300 -0.290 0.000 0.983 53 R CA -0.311 55.766 56.100 -0.039 0.000 0.880 53 R CB 1.401 31.683 30.300 -0.029 0.000 1.100 53 R HN -0.610 7.449 8.270 -0.202 0.089 0.453 54 Y N 0.648 121.061 120.300 0.189 0.000 2.576 54 Y HA 0.236 nan 4.550 nan 0.000 0.346 54 Y C -1.021 174.924 175.900 0.075 0.000 1.018 54 Y CA -1.597 56.581 58.100 0.130 0.000 1.050 54 Y CB 3.513 42.038 38.460 0.109 0.000 1.280 54 Y HN 0.526 9.038 8.280 0.387 0.000 0.474 55 V N 1.068 121.080 119.914 0.164 0.000 2.607 55 V HA 0.504 nan 4.120 nan 0.000 0.289 55 V C -1.163 174.972 176.094 0.069 0.000 1.053 55 V CA 0.375 62.729 62.300 0.090 0.000 0.996 55 V CB -0.213 31.643 31.823 0.055 0.000 0.995 55 V HN 0.680 8.976 8.190 0.178 0.000 0.476 56 L N 2.634 123.895 121.223 0.063 0.000 2.354 56 L HA 0.941 nan 4.340 nan 0.000 0.264 56 L C -1.695 175.212 176.870 0.062 0.000 1.008 56 L CA -1.338 53.546 54.840 0.074 0.000 0.819 56 L CB 3.070 45.179 42.059 0.084 0.000 1.339 56 L HN -0.057 8.204 8.230 0.052 0.000 0.420 57 T N 1.309 115.924 114.554 0.101 0.000 2.900 57 T HA 0.732 nan 4.350 nan 0.000 0.303 57 T C -1.702 173.091 174.700 0.155 0.000 1.142 57 T CA -0.956 61.197 62.100 0.088 0.000 1.007 57 T CB 3.297 72.202 68.868 0.062 0.000 1.156 57 T HN -0.159 8.166 8.240 0.141 0.000 0.490 58 G N 2.337 111.225 108.800 0.146 0.000 2.650 58 G HA2 0.749 nan 3.960 nan 0.000 0.310 58 G HA3 0.749 nan 3.960 nan 0.000 0.310 58 G C -2.804 172.195 174.900 0.165 0.000 1.270 58 G CA 0.611 45.829 45.100 0.197 0.000 0.810 58 G HN 0.193 8.545 8.290 0.104 0.000 0.493 59 R N -2.806 117.812 120.500 0.197 0.000 2.680 59 R HA 0.930 nan 4.340 nan 0.000 0.269 59 R C -2.134 174.325 176.300 0.266 0.000 1.026 59 R CA -1.692 54.519 56.100 0.185 0.000 0.889 59 R CB 4.672 35.033 30.300 0.100 0.000 1.241 59 R HN -0.030 8.378 8.270 0.230 0.000 0.463 60 Y N -1.901 118.429 120.300 0.050 0.000 2.625 60 Y HA 0.578 nan 4.550 nan 0.000 0.338 60 Y C -2.156 173.768 175.900 0.040 0.000 1.123 60 Y CA -2.360 55.771 58.100 0.051 0.000 1.046 60 Y CB 2.181 40.660 38.460 0.032 0.000 1.299 60 Y HN 0.088 8.439 8.280 0.118 0.000 0.464 61 D N 1.272 121.668 120.400 -0.007 0.000 2.344 61 D HA 0.017 nan 4.640 nan 0.000 0.253 61 D C 0.168 176.328 176.300 -0.232 0.000 1.255 61 D CA -0.488 53.447 54.000 -0.108 0.000 0.894 61 D CB 0.157 40.974 40.800 0.029 0.000 1.067 61 D HN -0.162 8.325 8.370 0.195 0.000 0.492 62 S N 5.486 120.927 115.700 -0.432 0.000 2.607 62 S HA -0.129 nan 4.470 nan 0.000 0.224 62 S C 0.094 174.649 174.600 -0.075 0.000 0.969 62 S CA 0.778 58.776 58.200 -0.337 0.000 0.927 62 S CB 0.420 63.389 63.200 -0.385 0.000 0.772 62 S HN 0.252 8.312 8.310 -0.416 0.000 0.533 63 A N 1.989 124.783 122.820 -0.043 0.000 3.317 63 A HA 0.496 nan 4.320 nan 0.000 0.307 63 A C -2.912 174.687 177.584 0.025 0.000 1.003 63 A CA -1.755 50.282 52.037 0.001 0.000 0.882 63 A CB 0.292 19.284 19.000 -0.014 0.000 1.136 63 A HN -0.596 7.707 8.150 -0.065 -0.192 0.488 64 P HA -0.070 nan 4.420 nan 0.000 0.271 64 P C -1.247 176.085 177.300 0.052 0.000 1.244 64 P CA -0.209 62.932 63.100 0.069 0.000 0.793 64 P CB 0.735 32.499 31.700 0.106 0.000 0.984 65 A N 0.174 123.023 122.820 0.049 0.000 2.366 65 A HA 0.068 nan 4.320 nan 0.000 0.249 65 A C 0.904 178.512 177.584 0.040 0.000 1.084 65 A CA -0.091 51.969 52.037 0.038 0.000 0.794 65 A CB 0.570 19.590 19.000 0.033 0.000 1.034 65 A HN 0.206 8.389 8.150 0.055 0.000 0.491 66 T N -3.085 111.489 114.554 0.032 0.000 3.144 66 T HA 0.083 nan 4.350 nan 0.000 0.249 66 T C -0.269 174.447 174.700 0.027 0.000 1.089 66 T CA 0.043 62.161 62.100 0.031 0.000 0.989 66 T CB -0.354 68.530 68.868 0.027 0.000 0.992 66 T HN 0.039 8.296 8.240 0.028 0.000 0.540 67 D N 2.616 123.031 120.400 0.025 0.000 2.511 67 D HA 0.144 nan 4.640 nan 0.000 0.276 67 D C 0.970 177.285 176.300 0.024 0.000 1.220 67 D CA -1.476 52.537 54.000 0.022 0.000 1.077 67 D CB 0.737 41.548 40.800 0.018 0.000 1.126 67 D HN -0.640 7.745 8.370 0.026 0.000 0.583 68 G N -0.595 108.217 108.800 0.019 0.000 3.180 68 G HA2 -0.037 nan 3.960 nan 0.000 0.252 68 G HA3 -0.037 nan 3.960 nan 0.000 0.252 68 G C -0.420 174.490 174.900 0.017 0.000 0.871 68 G CA 0.273 45.383 45.100 0.017 0.000 1.979 68 G HN 0.040 8.340 8.290 0.017 0.000 0.624 69 S N 2.230 117.946 115.700 0.026 0.000 2.525 69 S HA 0.104 nan 4.470 nan 0.000 0.278 69 S C 0.673 175.296 174.600 0.038 0.000 1.234 69 S CA 0.118 58.336 58.200 0.030 0.000 1.058 69 S CB 1.867 65.088 63.200 0.035 0.000 0.983 69 S HN -0.393 7.869 8.310 0.030 0.067 0.495 70 G N 1.719 110.540 108.800 0.035 0.000 2.664 70 G HA2 0.004 nan 3.960 nan 0.000 0.242 70 G HA3 0.004 nan 3.960 nan 0.000 0.242 70 G C -0.828 174.134 174.900 0.104 0.000 1.225 70 G CA -0.303 44.825 45.100 0.047 0.000 0.849 70 G HN 0.170 8.476 8.290 0.028 0.000 0.581 71 T N 3.839 118.499 114.554 0.176 0.000 2.728 71 T HA 0.147 nan 4.350 nan 0.000 0.296 71 T C -0.567 174.261 174.700 0.214 0.000 0.940 71 T CA 0.099 62.335 62.100 0.226 0.000 1.013 71 T CB 0.367 69.443 68.868 0.345 0.000 0.912 71 T HN -0.015 8.340 8.240 0.192 0.000 0.484 72 A N 7.305 130.225 122.820 0.167 0.000 2.425 72 A HA 0.719 nan 4.320 nan 0.000 0.249 72 A C -2.100 175.599 177.584 0.191 0.000 1.084 72 A CA 0.229 52.357 52.037 0.152 0.000 0.781 72 A CB 0.553 19.617 19.000 0.106 0.000 1.019 72 A HN 0.592 8.828 8.150 0.143 0.000 0.490 73 L N -3.561 117.776 121.223 0.189 0.000 2.671 73 L HA 0.947 nan 4.340 nan 0.000 0.259 73 L C -1.682 175.315 176.870 0.211 0.000 1.021 73 L CA -0.670 54.309 54.840 0.232 0.000 0.871 73 L CB 2.880 45.090 42.059 0.251 0.000 1.472 73 L HN 0.012 8.339 8.230 0.162 0.000 0.410 74 G N -3.299 105.655 108.800 0.257 0.000 2.632 74 G HA2 0.721 nan 3.960 nan 0.000 0.292 74 G HA3 0.721 nan 3.960 nan 0.000 0.292 74 G C -3.228 171.873 174.900 0.336 0.000 1.465 74 G CA 0.838 46.059 45.100 0.202 0.000 0.824 74 G HN -0.070 8.394 8.290 0.290 0.000 0.509 75 W N -2.122 119.230 121.300 0.086 0.000 3.066 75 W HA 0.743 nan 4.660 nan 0.000 0.330 75 W C -2.665 173.926 176.519 0.120 0.000 1.253 75 W CA -1.501 55.878 57.345 0.056 0.000 1.187 75 W CB 1.437 30.876 29.460 -0.036 0.000 1.434 75 W HN 0.100 8.224 8.180 -0.095 0.000 0.572 76 T N 1.300 116.004 114.554 0.249 0.000 2.863 76 T HA 0.695 nan 4.350 nan 0.000 0.285 76 T C -1.871 172.894 174.700 0.109 0.000 1.009 76 T CA -0.405 61.768 62.100 0.121 0.000 0.989 76 T CB 2.208 71.104 68.868 0.047 0.000 1.004 76 T HN 0.217 8.635 8.240 0.297 0.000 0.455 77 V N 3.816 123.687 119.914 -0.072 0.000 2.483 77 V HA 0.624 nan 4.120 nan 0.000 0.297 77 V C -1.820 173.923 176.094 -0.585 0.000 1.027 77 V CA -0.918 61.162 62.300 -0.366 0.000 0.855 77 V CB 2.633 33.985 31.823 -0.784 0.000 0.995 77 V HN 0.295 8.427 8.190 -0.096 0.000 0.424 78 A N 5.787 128.381 122.820 -0.377 0.000 2.301 78 A HA 0.508 nan 4.320 nan 0.000 0.298 78 A C -0.117 177.285 177.584 -0.304 0.000 1.185 78 A CA -1.799 50.059 52.037 -0.299 0.000 0.830 78 A CB 1.338 20.289 19.000 -0.082 0.000 1.112 78 A HN 0.518 8.535 8.150 -0.222 0.000 0.508 79 W N 4.504 125.752 121.300 -0.087 0.000 1.694 79 W HA -0.069 nan 4.660 nan 0.000 0.425 79 W C -1.400 175.134 176.519 0.025 0.000 0.615 79 W CA -1.338 55.880 57.345 -0.213 0.000 2.237 79 W CB -0.630 28.644 29.460 -0.310 0.000 1.478 79 W HN 0.395 8.576 8.180 0.002 0.000 0.427 80 K N 0.895 121.513 120.400 0.364 0.000 2.482 80 K HA 0.555 nan 4.320 nan 0.000 0.251 80 K C -1.982 174.816 176.600 0.331 0.000 0.936 80 K CA -0.873 55.598 56.287 0.307 0.000 0.791 80 K CB 2.674 35.258 32.500 0.140 0.000 1.213 80 K HN -0.500 7.879 8.250 0.330 0.069 0.428 81 N N 5.284 124.121 118.700 0.229 0.000 3.387 81 N HA 0.248 nan 4.740 nan 0.000 0.322 81 N C -0.403 175.135 175.510 0.047 0.000 1.588 81 N CA -1.129 51.962 53.050 0.069 0.000 0.778 81 N CB 0.618 39.025 38.487 -0.134 0.000 1.883 81 N HN 0.815 9.342 8.380 0.244 0.000 0.628 82 N N -1.651 117.044 118.700 -0.008 0.000 2.453 82 N HA -0.049 nan 4.740 nan 0.000 0.183 82 N C -0.132 175.190 175.510 -0.312 0.000 1.041 82 N CA 2.327 55.250 53.050 -0.211 0.000 0.900 82 N CB -0.342 37.874 38.487 -0.452 0.000 0.961 82 N HN 0.151 8.546 8.380 0.025 0.000 0.443 83 Y N -3.447 116.846 120.300 -0.010 0.000 2.483 83 Y HA 0.078 nan 4.550 nan 0.000 0.258 83 Y C -0.158 175.760 175.900 0.030 0.000 1.083 83 Y CA 1.050 59.153 58.100 0.005 0.000 1.283 83 Y CB 1.787 40.244 38.460 -0.005 0.000 1.178 83 Y HN -0.479 8.202 8.280 0.276 -0.236 0.515 84 R N -2.497 118.133 120.500 0.216 0.000 2.774 84 R HA 0.335 nan 4.340 nan 0.000 0.272 84 R C -2.773 173.619 176.300 0.154 0.000 1.000 84 R CA -1.097 55.109 56.100 0.177 0.000 0.906 84 R CB 4.268 34.704 30.300 0.227 0.000 1.227 84 R HN 0.067 8.767 8.270 0.215 -0.301 0.468 85 N N 1.133 119.861 118.700 0.047 0.000 2.594 85 N HA 0.223 nan 4.740 nan 0.000 0.280 85 N C -1.053 174.298 175.510 -0.265 0.000 1.156 85 N CA 0.255 53.257 53.050 -0.081 0.000 0.831 85 N CB 0.704 39.079 38.487 -0.186 0.000 1.379 85 N HN 0.121 8.516 8.380 0.025 0.000 0.536 86 A N 1.749 124.500 122.820 -0.116 0.000 2.307 86 A HA 0.096 nan 4.320 nan 0.000 0.218 86 A C 0.589 178.144 177.584 -0.049 0.000 1.228 86 A CA -0.133 51.846 52.037 -0.096 0.000 0.857 86 A CB 0.523 19.480 19.000 -0.073 0.000 0.897 86 A HN 0.717 8.881 8.150 0.023 0.000 0.495 87 H N -1.254 117.869 119.070 0.088 0.000 2.527 87 H HA -0.452 nan 4.556 nan 0.000 0.321 87 H C -1.624 173.741 175.328 0.063 0.000 1.092 87 H CA 0.854 56.942 56.048 0.067 0.000 1.118 87 H CB -2.875 26.910 29.762 0.039 0.000 1.536 87 H HN 0.137 8.478 8.280 -0.322 -0.254 0.407 88 S N -4.307 111.497 115.700 0.173 0.000 2.615 88 S HA 0.843 nan 4.470 nan 0.000 0.269 88 S C -2.556 172.182 174.600 0.230 0.000 1.161 88 S CA -0.669 57.638 58.200 0.177 0.000 0.817 88 S CB 4.252 67.537 63.200 0.142 0.000 1.131 88 S HN -0.245 8.171 8.310 0.177 0.000 0.467 89 A N -2.015 120.901 122.820 0.159 0.000 2.547 89 A HA 0.646 nan 4.320 nan 0.000 0.297 89 A C -2.494 175.072 177.584 -0.029 0.000 1.056 89 A CA 0.012 52.038 52.037 -0.017 0.000 0.688 89 A CB 3.250 22.220 19.000 -0.049 0.000 1.282 89 A HN 0.132 8.358 8.150 0.126 0.000 0.400 90 T N 3.075 117.533 114.554 -0.160 0.000 2.863 90 T HA 0.789 nan 4.350 nan 0.000 0.285 90 T C -1.120 173.409 174.700 -0.285 0.000 1.009 90 T CA -1.089 60.847 62.100 -0.273 0.000 0.989 90 T CB 2.335 70.869 68.868 -0.557 0.000 1.004 90 T HN 0.194 8.239 8.240 -0.326 0.000 0.455 91 T N 0.380 114.768 114.554 -0.276 0.000 2.829 91 T HA 0.772 nan 4.350 nan 0.000 0.280 91 T C -1.357 173.197 174.700 -0.243 0.000 0.999 91 T CA -2.422 59.577 62.100 -0.168 0.000 0.983 91 T CB 1.926 70.743 68.868 -0.085 0.000 0.968 91 T HN 0.165 8.243 8.240 -0.270 0.000 0.446 92 W N 3.019 123.980 121.300 -0.564 0.000 2.529 92 W HA 0.580 nan 4.660 nan 0.000 0.321 92 W C -1.544 174.720 176.519 -0.426 0.000 1.047 92 W CA -1.552 55.441 57.345 -0.586 0.000 1.216 92 W CB 3.069 31.756 29.460 -1.288 0.000 1.357 92 W HN 0.761 8.815 8.180 -0.209 0.000 0.489 93 S N 1.724 117.417 115.700 -0.010 0.000 2.532 93 S HA 0.749 nan 4.470 nan 0.000 0.299 93 S C -1.500 173.139 174.600 0.065 0.000 1.105 93 S CA -1.558 56.654 58.200 0.020 0.000 1.018 93 S CB 1.518 64.725 63.200 0.012 0.000 1.021 93 S HN 0.400 8.724 8.310 0.024 0.000 0.483 94 G N 4.046 112.905 108.800 0.097 0.000 2.510 94 G HA2 0.639 nan 3.960 nan 0.000 0.277 94 G HA3 0.639 nan 3.960 nan 0.000 0.277 94 G C -3.404 171.577 174.900 0.134 0.000 1.223 94 G CA 0.781 45.954 45.100 0.121 0.000 0.887 94 G HN 0.289 8.642 8.290 0.105 0.000 0.485 95 Q N -3.258 116.628 119.800 0.144 0.000 2.418 95 Q HA 0.706 nan 4.340 nan 0.000 0.282 95 Q C -2.527 173.575 176.000 0.170 0.000 1.044 95 Q CA -1.809 54.086 55.803 0.153 0.000 0.813 95 Q CB 4.415 33.218 28.738 0.110 0.000 1.428 95 Q HN -0.078 8.280 8.270 0.147 0.000 0.402 96 Y N 2.103 122.435 120.300 0.053 0.000 2.308 96 Y HA 0.500 nan 4.550 nan 0.000 0.329 96 Y C -2.462 173.474 175.900 0.060 0.000 1.111 96 Y CA -0.990 57.125 58.100 0.025 0.000 1.179 96 Y CB 1.638 40.096 38.460 -0.004 0.000 1.201 96 Y HN 0.530 8.884 8.280 0.297 0.104 0.483 97 V N 8.654 128.190 119.914 -0.631 0.000 2.483 97 V HA 0.381 nan 4.120 nan 0.000 0.297 97 V C -1.192 174.500 176.094 -0.671 0.000 1.027 97 V CA -0.811 61.184 62.300 -0.508 0.000 0.855 97 V CB 2.676 34.392 31.823 -0.179 0.000 0.995 97 V HN 0.622 8.501 8.190 -0.519 0.000 0.424 98 G N 3.519 111.983 108.800 -0.560 0.000 2.532 98 G HA2 0.555 nan 3.960 nan 0.000 0.291 98 G HA3 0.555 nan 3.960 nan 0.000 0.291 98 G C -0.886 173.973 174.900 -0.068 0.000 1.349 98 G CA -1.196 43.745 45.100 -0.267 0.000 1.038 98 G HN 0.286 8.324 8.290 -0.419 0.000 0.518 99 G N -1.716 107.095 108.800 0.018 0.000 2.318 99 G HA2 -0.209 nan 3.960 nan 0.000 0.367 99 G HA3 -0.209 nan 3.960 nan 0.000 0.367 99 G C 0.163 175.089 174.900 0.044 0.000 1.260 99 G CA -0.700 44.417 45.100 0.028 0.000 1.055 99 G HN -0.153 8.175 8.290 0.063 0.000 0.484 100 A N 1.679 124.519 122.820 0.035 0.000 1.908 100 A HA -0.170 nan 4.320 nan 0.000 0.218 100 A C 0.279 177.889 177.584 0.045 0.000 1.181 100 A CA 1.997 54.055 52.037 0.035 0.000 0.627 100 A CB 0.087 19.103 19.000 0.027 0.000 0.818 100 A HN 0.317 8.483 8.150 0.028 0.000 0.445 101 E N -1.976 118.255 120.200 0.053 0.000 2.546 101 E HA 0.135 nan 4.350 nan 0.000 0.227 101 E C -1.514 175.149 176.600 0.104 0.000 1.009 101 E CA -1.924 54.521 56.400 0.076 0.000 0.813 101 E CB -0.393 29.349 29.700 0.070 0.000 1.269 101 E HN -0.290 8.096 8.360 0.044 0.000 0.432 102 A N 4.222 127.130 122.820 0.146 0.000 2.462 102 A HA 0.085 nan 4.320 nan 0.000 0.243 102 A C -1.065 176.744 177.584 0.375 0.000 1.076 102 A CA 0.613 52.781 52.037 0.219 0.000 0.773 102 A CB 0.559 19.789 19.000 0.383 0.000 1.010 102 A HN 0.277 8.506 8.150 0.131 0.000 0.493 103 R N -1.103 119.555 120.500 0.263 0.000 2.774 103 R HA 0.786 nan 4.340 nan 0.000 0.272 103 R C -1.776 174.600 176.300 0.126 0.000 1.000 103 R CA -1.795 54.474 56.100 0.282 0.000 0.906 103 R CB 3.485 33.898 30.300 0.188 0.000 1.227 103 R HN 0.401 8.702 8.270 0.050 0.000 0.468 104 I N 0.749 121.394 120.570 0.124 0.000 2.411 104 I HA 0.351 nan 4.170 nan 0.000 0.284 104 I C -1.690 174.583 176.117 0.260 0.000 1.012 104 I CA -0.921 60.452 61.300 0.122 0.000 1.119 104 I CB 1.527 39.493 38.000 -0.058 0.000 1.261 104 I HN -0.076 8.271 8.210 0.229 0.000 0.448 105 N N 9.099 127.923 118.700 0.206 0.000 2.425 105 N HA 0.645 nan 4.740 nan 0.000 0.268 105 N C -1.338 174.306 175.510 0.223 0.000 0.991 105 N CA -0.865 52.304 53.050 0.199 0.000 0.931 105 N CB 1.968 40.530 38.487 0.125 0.000 1.130 105 N HN -0.084 8.396 8.380 0.167 0.000 0.493 106 T N -0.507 114.210 114.554 0.272 0.000 2.865 106 T HA 0.749 nan 4.350 nan 0.000 0.294 106 T C -1.154 173.673 174.700 0.212 0.000 1.119 106 T CA -1.809 60.453 62.100 0.270 0.000 1.007 106 T CB 3.303 72.432 68.868 0.435 0.000 1.225 106 T HN 0.692 9.107 8.240 0.291 0.000 0.515 107 Q N -0.220 119.653 119.800 0.121 0.000 2.413 107 Q HA 0.839 nan 4.340 nan 0.000 0.276 107 Q C -1.634 174.334 176.000 -0.053 0.000 1.099 107 Q CA -1.159 54.626 55.803 -0.030 0.000 0.814 107 Q CB 4.784 33.473 28.738 -0.082 0.000 1.379 107 Q HN 0.159 8.492 8.270 0.105 0.000 0.436 108 W N -3.009 118.161 121.300 -0.217 0.000 3.033 108 W HA 0.807 nan 4.660 nan 0.000 0.336 108 W C -2.670 173.650 176.519 -0.332 0.000 1.173 108 W CA -2.098 54.982 57.345 -0.441 0.000 1.185 108 W CB 3.076 31.970 29.460 -0.943 0.000 1.425 108 W HN 0.773 8.543 8.180 -0.684 0.000 0.536 109 L N 0.328 121.551 121.223 0.001 0.000 2.333 109 L HA 0.616 nan 4.340 nan 0.000 0.280 109 L C -1.999 174.900 176.870 0.049 0.000 1.004 109 L CA -1.203 53.644 54.840 0.011 0.000 0.820 109 L CB 1.850 43.877 42.059 -0.053 0.000 1.247 109 L HN 0.071 8.251 8.230 -0.083 0.000 0.416 110 L N 5.897 127.193 121.223 0.122 0.000 2.280 110 L HA 0.632 nan 4.340 nan 0.000 0.287 110 L C -1.774 175.103 176.870 0.011 0.000 1.023 110 L CA -1.345 53.514 54.840 0.031 0.000 0.819 110 L CB 2.284 44.350 42.059 0.012 0.000 1.212 110 L HN 0.453 8.784 8.230 0.169 0.000 0.420 111 T N 10.753 125.308 114.554 0.001 0.000 2.794 111 T HA 0.472 nan 4.350 nan 0.000 0.280 111 T C -0.856 173.850 174.700 0.011 0.000 0.987 111 T CA -0.743 61.353 62.100 -0.006 0.000 0.993 111 T CB 1.183 70.045 68.868 -0.009 0.000 0.939 111 T HN 0.576 8.817 8.240 0.002 0.000 0.449 112 S N 5.817 121.514 115.700 -0.005 0.000 2.578 112 S HA 0.467 nan 4.470 nan 0.000 0.283 112 S C 0.017 174.624 174.600 0.012 0.000 1.195 112 S CA -0.119 58.088 58.200 0.012 0.000 1.050 112 S CB 2.003 65.196 63.200 -0.011 0.000 1.012 112 S HN 0.092 8.386 8.310 -0.027 0.000 0.511 113 G N 1.888 110.711 108.800 0.038 0.000 2.356 113 G HA2 -0.073 nan 3.960 nan 0.000 0.273 113 G HA3 -0.073 nan 3.960 nan 0.000 0.273 113 G C -1.092 173.802 174.900 -0.010 0.000 1.213 113 G CA 0.544 45.654 45.100 0.017 0.000 0.955 113 G HN 0.023 8.357 8.290 0.074 0.000 0.454 114 T N -0.163 114.380 114.554 -0.017 0.000 2.910 114 T HA 0.343 nan 4.350 nan 0.000 0.287 114 T C -0.048 174.643 174.700 -0.014 0.000 1.050 114 T CA -1.401 60.685 62.100 -0.023 0.000 1.011 114 T CB 1.886 70.734 68.868 -0.034 0.000 1.195 114 T HN -0.008 8.224 8.240 -0.013 0.000 0.540 115 T N -2.638 111.912 114.554 -0.007 0.000 2.882 115 T HA 0.233 nan 4.350 nan 0.000 0.287 115 T C 1.864 176.577 174.700 0.022 0.000 1.014 115 T CA -0.718 61.385 62.100 0.005 0.000 1.049 115 T CB 1.277 70.150 68.868 0.008 0.000 1.001 115 T HN -0.023 8.212 8.240 -0.009 0.000 0.525 116 E N 3.192 123.409 120.200 0.027 0.000 2.136 116 E HA -0.443 nan 4.350 nan 0.000 0.202 116 E C 2.044 178.688 176.600 0.074 0.000 1.019 116 E CA 3.049 59.474 56.400 0.042 0.000 0.819 116 E CB -0.496 29.225 29.700 0.034 0.000 0.739 116 E HN 0.698 9.069 8.360 0.019 0.000 0.458 117 A N -1.865 121.002 122.820 0.078 0.000 2.121 117 A HA -0.133 nan 4.320 nan 0.000 0.218 117 A C 0.456 178.165 177.584 0.207 0.000 1.154 117 A CA 2.179 54.289 52.037 0.122 0.000 0.679 117 A CB -0.570 18.484 19.000 0.089 0.000 0.795 117 A HN 0.213 8.386 8.150 0.056 0.011 0.458 118 N N -4.243 114.532 118.700 0.125 0.000 2.203 118 N HA 0.144 nan 4.740 nan 0.000 0.207 118 N C 0.853 176.341 175.510 -0.036 0.000 1.130 118 N CA -0.029 53.051 53.050 0.051 0.000 0.861 118 N CB 1.004 39.482 38.487 -0.015 0.000 1.005 118 N HN -0.284 7.978 8.380 0.078 0.165 0.507 119 A N 1.720 124.574 122.820 0.055 0.000 1.933 119 A HA -0.177 nan 4.320 nan 0.000 0.218 119 A C 1.569 179.171 177.584 0.030 0.000 1.175 119 A CA 3.256 55.310 52.037 0.029 0.000 0.628 119 A CB -0.887 18.151 19.000 0.063 0.000 0.814 119 A HN -0.287 7.748 8.150 0.105 0.178 0.444 120 W N -3.338 117.959 121.300 -0.005 0.000 2.331 120 W HA -0.218 nan 4.660 nan 0.000 0.291 120 W C -0.052 176.462 176.519 -0.008 0.000 1.214 120 W CA 1.233 58.574 57.345 -0.007 0.000 1.228 120 W CB -0.617 28.839 29.460 -0.007 0.000 1.135 120 W HN 0.101 8.515 8.180 0.390 0.000 0.537 121 K N 0.457 120.346 120.400 -0.852 0.000 3.045 121 K HA 0.239 nan 4.320 nan 0.000 0.211 121 K C 0.193 176.538 176.600 -0.426 0.000 1.141 121 K CA -0.901 54.907 56.287 -0.798 0.000 1.036 121 K CB -0.896 30.711 32.500 -1.488 0.000 0.851 121 K HN -0.719 6.964 8.250 -0.910 0.022 0.462 122 S N 0.288 115.836 115.700 -0.253 0.000 2.461 122 S HA -0.085 nan 4.470 nan 0.000 0.228 122 S C -0.654 173.882 174.600 -0.107 0.000 1.005 122 S CA 2.394 60.505 58.200 -0.148 0.000 0.942 122 S CB 0.864 64.013 63.200 -0.086 0.000 0.776 122 S HN -0.300 7.817 8.310 -0.217 0.063 0.514 123 T N 3.172 117.663 114.554 -0.104 0.000 2.812 123 T HA 0.474 nan 4.350 nan 0.000 0.282 123 T C -1.228 173.434 174.700 -0.064 0.000 0.990 123 T CA -0.462 61.599 62.100 -0.065 0.000 0.960 123 T CB 1.820 70.657 68.868 -0.051 0.000 0.948 123 T HN -0.564 7.598 8.240 -0.129 0.000 0.438 124 L N 5.004 126.214 121.223 -0.023 0.000 2.352 124 L HA 0.574 nan 4.340 nan 0.000 0.269 124 L C -1.368 175.466 176.870 -0.062 0.000 1.034 124 L CA -0.846 53.985 54.840 -0.015 0.000 0.806 124 L CB 2.479 44.583 42.059 0.076 0.000 1.244 124 L HN 0.470 8.704 8.230 0.006 0.000 0.447 125 V N 0.081 119.855 119.914 -0.234 0.000 2.876 125 V HA 0.725 nan 4.120 nan 0.000 0.312 125 V C -1.727 173.803 176.094 -0.939 0.000 1.085 125 V CA -1.950 60.059 62.300 -0.485 0.000 0.945 125 V CB 3.264 34.912 31.823 -0.292 0.000 1.017 125 V HN -0.044 8.024 8.190 -0.204 0.000 0.428 126 G N 3.989 111.852 108.800 -1.562 0.000 2.619 126 G HA2 0.335 nan 3.960 nan 0.000 0.305 126 G HA3 0.335 nan 3.960 nan 0.000 0.305 126 G C -3.642 170.527 174.900 -1.218 0.000 1.330 126 G CA 0.400 44.536 45.100 -1.606 0.000 0.789 126 G HN 0.088 7.531 8.290 -1.412 0.000 0.487 127 H N -4.571 114.122 119.070 -0.629 0.000 2.894 127 H HA 0.634 nan 4.556 nan 0.000 0.367 127 H C -1.849 173.559 175.328 0.134 0.000 1.144 127 H CA -2.012 53.911 56.048 -0.209 0.000 1.180 127 H CB 3.469 33.151 29.762 -0.133 0.000 1.758 127 H HN 0.034 7.816 8.280 -0.831 0.000 0.541 128 D N 1.260 121.849 120.400 0.314 0.000 2.819 128 D HA 0.373 nan 4.640 nan 0.000 0.232 128 D C -1.705 174.656 176.300 0.102 0.000 1.160 128 D CA -0.513 53.595 54.000 0.180 0.000 0.858 128 D CB 4.305 45.210 40.800 0.175 0.000 1.610 128 D HN -0.033 8.444 8.370 0.358 0.107 0.481 129 T N 3.284 117.828 114.554 -0.018 0.000 2.792 129 T HA 0.705 nan 4.350 nan 0.000 0.280 129 T C -1.500 173.193 174.700 -0.011 0.000 0.990 129 T CA -0.587 61.561 62.100 0.079 0.000 0.960 129 T CB 1.351 70.293 68.868 0.122 0.000 0.939 129 T HN -0.055 8.389 8.240 -0.071 -0.246 0.439 130 F N 5.892 125.994 119.950 0.253 0.000 2.443 130 F HA 0.669 nan 4.527 nan 0.000 0.335 130 F C -0.906 175.176 175.800 0.471 0.000 1.104 130 F CA -1.345 56.857 58.000 0.337 0.000 1.013 130 F CB 2.431 41.603 39.000 0.287 0.000 1.136 130 F HN 0.574 9.157 8.300 0.471 0.000 0.470 131 T N -1.682 113.280 114.554 0.681 0.000 2.888 131 T HA 0.609 nan 4.350 nan 0.000 0.288 131 T C -0.191 174.787 174.700 0.463 0.000 1.063 131 T CA -1.920 60.547 62.100 0.612 0.000 1.010 131 T CB 3.257 72.334 68.868 0.348 0.000 1.214 131 T HN 0.770 9.368 8.240 0.598 0.000 0.533 132 K N -0.411 120.070 120.400 0.135 0.000 2.417 132 K HA 0.200 nan 4.320 nan 0.000 0.196 132 K C -0.750 175.943 176.600 0.155 0.000 1.023 132 K CA 0.600 56.837 56.287 -0.083 0.000 1.122 132 K CB 0.062 32.343 32.500 -0.365 0.000 0.850 132 K HN 0.478 8.812 8.250 0.139 0.000 0.521 133 V N 0.000 120.051 119.914 0.229 0.000 2.409 133 V HA 0.000 nan 4.120 nan 0.000 0.244 133 V CA 0.000 62.371 62.300 0.118 0.000 1.235 133 V CB 0.000 31.865 31.823 0.070 0.000 1.184 133 V HN 0.000 8.282 8.190 0.282 0.077 0.556