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 3d7j_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHXFSITVRD HIXIAHSFRG DVFGPAQRLH GATFLVDATF RREQLDEDNI DATA SEQUENCE VVDIGLATQE LGAVVGALNY RNLDNEPDFA GVNTSTEFLA KVIADRLAER DATA SEQUENCE VHKGALGEGA RGLAGLTVTL HESHVAWASY ERAL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.627 174.600 0.044 0.000 1.055 -1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 -1 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 3 S N 1.289 117.145 115.700 0.259 0.000 2.579 3 S HA 0.958 5.428 4.470 -0.000 0.000 0.272 3 S C -1.397 173.307 174.600 0.174 0.000 1.141 3 S CA -0.776 57.537 58.200 0.187 0.000 0.843 3 S CB 2.356 65.626 63.200 0.117 0.000 1.122 3 S HN 1.006 nan 8.310 nan 0.000 0.468 4 I N -1.405 119.274 120.570 0.183 0.000 2.828 4 I HA 0.880 5.050 4.170 -0.000 0.000 0.302 4 I C -0.863 175.369 176.117 0.192 0.000 1.101 4 I CA -0.516 60.883 61.300 0.165 0.000 1.031 4 I CB 2.222 40.308 38.000 0.143 0.000 1.231 4 I HN 0.605 nan 8.210 nan 0.000 0.427 5 T N 4.231 118.868 114.554 0.138 0.000 2.886 5 T HA 0.712 5.062 4.350 -0.000 0.000 0.292 5 T C -0.641 174.129 174.700 0.117 0.000 1.012 5 T CA -0.621 61.548 62.100 0.115 0.000 0.982 5 T CB 1.760 70.661 68.868 0.056 0.000 1.018 5 T HN 0.826 nan 8.240 nan 0.000 0.451 6 V N 1.159 121.157 119.914 0.140 0.000 2.769 6 V HA 0.818 4.938 4.120 -0.000 0.000 0.312 6 V C -0.464 175.682 176.094 0.087 0.000 1.061 6 V CA -1.340 61.029 62.300 0.115 0.000 0.931 6 V CB 1.896 33.806 31.823 0.144 0.000 1.010 6 V HN 0.882 nan 8.190 nan 0.000 0.433 7 R N 2.072 122.610 120.500 0.065 0.000 2.445 7 R HA 0.611 4.951 4.340 -0.000 0.000 0.308 7 R C -1.162 175.185 176.300 0.078 0.000 0.961 7 R CA -0.330 55.805 56.100 0.058 0.000 0.862 7 R CB 1.622 31.932 30.300 0.017 0.000 1.144 7 R HN 1.015 nan 8.270 nan 0.000 0.447 8 D N 0.778 121.238 120.400 0.101 0.000 2.727 8 D HA 0.373 5.013 4.640 -0.000 0.000 0.264 8 D C -1.343 175.079 176.300 0.204 0.000 1.101 8 D CA -0.057 54.023 54.000 0.132 0.000 1.122 8 D CB 1.561 42.414 40.800 0.088 0.000 1.390 8 D HN 0.746 nan 8.370 nan 0.000 0.606 9 H N -1.256 117.833 119.070 0.031 0.000 3.064 9 H HA 0.521 5.077 4.556 -0.000 0.000 0.352 9 H C -1.060 174.269 175.328 0.000 0.000 1.260 9 H CA -0.730 55.338 56.048 0.033 0.000 1.160 9 H CB 0.696 30.467 29.762 0.015 0.000 1.879 9 H HN 0.473 nan 8.280 nan 0.000 0.544 13 A N 1.735 124.446 122.820 -0.181 0.000 2.337 13 A HA 1.040 5.360 4.320 -0.000 0.000 0.331 13 A C -0.750 176.731 177.584 -0.173 0.000 1.137 13 A CA 0.071 52.000 52.037 -0.179 0.000 0.807 13 A CB 0.673 19.622 19.000 -0.084 0.000 1.250 13 A HN 1.555 nan 8.150 nan 0.000 0.468 14 H N -1.513 117.325 119.070 -0.387 0.000 2.969 14 H HA 0.689 5.245 4.556 -0.000 0.000 0.304 14 H C -0.903 174.022 175.328 -0.671 0.000 1.400 14 H CA -0.419 55.353 56.048 -0.460 0.000 1.182 14 H CB 0.969 30.463 29.762 -0.446 0.000 1.865 14 H HN 0.896 nan 8.280 nan 0.000 0.512 15 S N 0.683 116.046 115.700 -0.562 0.000 2.632 15 S HA 0.709 5.179 4.470 -0.000 0.000 0.289 15 S C -1.317 172.810 174.600 -0.788 0.000 1.115 15 S CA -0.902 56.940 58.200 -0.596 0.000 0.889 15 S CB 1.856 64.927 63.200 -0.215 0.000 1.116 15 S HN 0.446 nan 8.310 nan 0.000 0.486 16 F N 0.290 120.042 119.950 -0.330 0.000 2.538 16 F HA 0.615 5.142 4.527 -0.000 0.000 0.325 16 F C 0.663 176.269 175.800 -0.323 0.000 1.066 16 F CA -1.066 56.587 58.000 -0.578 0.000 0.946 16 F CB 1.861 40.050 39.000 -1.351 0.000 1.199 16 F HN 0.485 nan 8.300 nan 0.000 0.473 17 R N 1.572 122.056 120.500 -0.026 0.000 2.338 17 R HA 0.692 5.032 4.340 -0.000 0.000 0.317 17 R C -0.711 175.750 176.300 0.268 0.000 0.968 17 R CA -0.325 55.830 56.100 0.091 0.000 0.849 17 R CB 1.176 31.506 30.300 0.051 0.000 1.128 17 R HN 0.943 nan 8.270 nan 0.000 0.448 18 G N 3.249 112.224 108.800 0.292 0.000 2.521 18 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.589 18 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.589 18 G C -0.352 174.692 174.900 0.242 0.000 1.501 18 G CA -0.756 44.518 45.100 0.290 0.000 0.887 18 G HN 0.603 nan 8.290 nan 0.000 0.654 19 D N 0.592 121.044 120.400 0.086 0.000 2.178 19 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 19 D C 2.698 178.984 176.300 -0.023 0.000 0.980 19 D CA 1.415 55.439 54.000 0.039 0.000 0.842 19 D CB 0.095 40.898 40.800 0.006 0.000 0.948 19 D HN 0.511 nan 8.370 nan 0.000 0.472 20 V N 0.342 120.166 119.914 -0.150 0.000 2.439 20 V HA -0.288 3.832 4.120 -0.000 0.000 0.253 20 V C 1.694 177.577 176.094 -0.351 0.000 1.074 20 V CA 1.601 63.702 62.300 -0.331 0.000 1.076 20 V CB -0.551 30.943 31.823 -0.548 0.000 0.664 20 V HN 0.027 nan 8.190 nan 0.000 0.461 21 F N 0.810 120.748 119.950 -0.020 0.000 2.710 21 F HA 0.425 4.952 4.527 -0.000 0.000 0.298 21 F C 1.923 177.735 175.800 0.020 0.000 1.137 21 F CA 0.708 58.710 58.000 0.002 0.000 1.444 21 F CB -0.829 38.214 39.000 0.072 0.000 1.111 21 F HN 0.391 nan 8.300 nan 0.000 0.580 22 G N 1.779 110.666 108.800 0.146 0.000 2.629 22 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.313 22 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.313 22 G C -1.189 173.765 174.900 0.090 0.000 1.217 22 G CA 0.373 45.524 45.100 0.084 0.000 0.994 22 G HN 0.211 nan 8.290 nan 0.000 0.549 23 P HA 0.158 nan 4.420 nan 0.000 0.226 23 P C 1.558 178.845 177.300 -0.021 0.000 1.153 23 P CA 2.160 65.267 63.100 0.011 0.000 0.777 23 P CB -0.298 31.392 31.700 -0.017 0.000 0.794 24 A N -0.057 122.779 122.820 0.026 0.000 2.239 24 A HA -0.106 4.214 4.320 -0.000 0.000 0.209 24 A C 2.169 179.852 177.584 0.165 0.000 1.171 24 A CA 0.640 52.681 52.037 0.008 0.000 0.768 24 A CB -0.971 18.202 19.000 0.288 0.000 0.790 24 A HN 0.196 nan 8.150 nan 0.000 0.478 25 Q N -0.003 119.889 119.800 0.152 0.000 2.224 25 Q HA -0.050 4.290 4.340 -0.000 0.000 0.203 25 Q C 0.478 176.509 176.000 0.052 0.000 0.970 25 Q CA 0.493 56.361 55.803 0.108 0.000 0.865 25 Q CB -0.014 28.796 28.738 0.120 0.000 0.922 25 Q HN 0.588 nan 8.270 nan 0.000 0.445 26 R N 0.965 121.499 120.500 0.057 0.000 2.641 26 R HA 0.112 4.452 4.340 -0.000 0.000 0.269 26 R C -0.236 176.137 176.300 0.122 0.000 1.074 26 R CA -0.574 55.562 56.100 0.059 0.000 1.133 26 R CB 0.318 30.643 30.300 0.040 0.000 1.029 26 R HN 0.037 nan 8.270 nan 0.000 0.488 27 L N 4.976 126.234 121.223 0.058 0.000 2.534 27 L HA -0.020 4.320 4.340 -0.000 0.000 0.271 27 L C 0.276 177.212 176.870 0.109 0.000 1.178 27 L CA 1.007 55.862 54.840 0.025 0.000 0.907 27 L CB -0.354 41.702 42.059 -0.006 0.000 1.164 27 L HN 0.690 nan 8.230 nan 0.000 0.482 28 H N 2.978 122.018 119.070 -0.050 0.000 4.005 28 H HA 0.917 5.473 4.556 -0.000 0.000 0.376 28 H C -0.457 174.873 175.328 0.004 0.000 1.632 28 H CA -0.515 55.523 56.048 -0.016 0.000 1.103 28 H CB 1.122 30.879 29.762 -0.008 0.000 1.413 28 H HN 0.558 nan 8.280 nan 0.000 0.736 29 G N -0.859 107.915 108.800 -0.043 0.000 2.682 29 G HA2 0.658 4.618 3.960 -0.000 0.000 0.303 29 G HA3 0.658 4.618 3.960 -0.000 0.000 0.303 29 G C -1.816 172.987 174.900 -0.161 0.000 1.341 29 G CA -0.342 44.654 45.100 -0.174 0.000 0.784 29 G HN 0.928 nan 8.290 nan 0.000 0.497 30 A N -0.979 121.629 122.820 -0.353 0.000 2.594 30 A HA 0.759 5.079 4.320 -0.000 0.000 0.296 30 A C -0.700 176.570 177.584 -0.523 0.000 1.061 30 A CA -0.416 51.324 52.037 -0.497 0.000 0.689 30 A CB 1.363 19.776 19.000 -0.980 0.000 1.280 30 A HN 0.967 nan 8.150 nan 0.000 0.406 31 T N 2.140 116.482 114.554 -0.353 0.000 2.744 31 T HA 0.565 4.915 4.350 -0.000 0.000 0.291 31 T C -1.017 173.556 174.700 -0.211 0.000 0.957 31 T CA 0.327 62.298 62.100 -0.215 0.000 1.002 31 T CB -0.314 68.526 68.868 -0.047 0.000 0.919 31 T HN 0.303 nan 8.240 nan 0.000 0.468 32 F N 3.346 123.333 119.950 0.062 0.000 2.385 32 F HA 0.420 4.947 4.527 -0.000 0.000 0.360 32 F C 0.424 176.302 175.800 0.129 0.000 1.122 32 F CA -1.506 56.552 58.000 0.096 0.000 1.090 32 F CB 0.544 39.575 39.000 0.052 0.000 1.150 32 F HN 0.299 nan 8.300 nan 0.000 0.472 33 L N 4.451 125.879 121.223 0.341 0.000 2.410 33 L HA 0.366 4.706 4.340 -0.000 0.000 0.273 33 L C -0.344 176.699 176.870 0.289 0.000 1.152 33 L CA -0.561 54.424 54.840 0.242 0.000 0.855 33 L CB 0.406 42.504 42.059 0.065 0.000 1.129 33 L HN 0.245 nan 8.230 nan 0.000 0.463 34 V N 2.524 122.558 119.914 0.200 0.000 2.350 34 V HA 0.278 4.398 4.120 -0.000 0.000 0.285 34 V C -0.655 175.504 176.094 0.107 0.000 1.014 34 V CA -0.663 61.721 62.300 0.139 0.000 0.831 34 V CB 1.567 33.443 31.823 0.090 0.000 1.000 34 V HN 0.608 nan 8.190 nan 0.000 0.433 35 D N 4.313 124.776 120.400 0.104 0.000 2.303 35 D HA 0.634 5.274 4.640 -0.000 0.000 0.236 35 D C -0.010 176.288 176.300 -0.003 0.000 1.068 35 D CA 0.017 54.057 54.000 0.067 0.000 0.830 35 D CB 2.156 43.017 40.800 0.102 0.000 1.109 35 D HN 0.660 nan 8.370 nan 0.000 0.496 36 A N 2.273 125.073 122.820 -0.033 0.000 2.271 36 A HA 0.574 4.894 4.320 -0.000 0.000 0.317 36 A C 0.045 177.450 177.584 -0.298 0.000 1.245 36 A CA -0.536 51.376 52.037 -0.209 0.000 0.857 36 A CB 0.614 19.494 19.000 -0.200 0.000 1.175 36 A HN 0.352 nan 8.150 nan 0.000 0.512 37 T N 2.933 117.257 114.554 -0.382 0.000 2.771 37 T HA 0.581 4.931 4.350 -0.000 0.000 0.281 37 T C -0.832 173.599 174.700 -0.449 0.000 0.982 37 T CA 0.222 62.171 62.100 -0.251 0.000 0.978 37 T CB 0.073 68.876 68.868 -0.110 0.000 0.930 37 T HN 0.352 nan 8.240 nan 0.000 0.447 38 F N 3.240 123.202 119.950 0.019 0.000 2.458 38 F HA 0.589 5.116 4.527 -0.000 0.000 0.336 38 F C 0.781 176.600 175.800 0.032 0.000 1.114 38 F CA -1.221 56.788 58.000 0.015 0.000 0.987 38 F CB 1.507 40.512 39.000 0.008 0.000 1.130 38 F HN 0.399 nan 8.300 nan 0.000 0.458 39 R N 2.796 123.402 120.500 0.176 0.000 2.750 39 R HA 0.905 5.245 4.340 -0.000 0.000 0.281 39 R C -1.125 175.259 176.300 0.139 0.000 0.972 39 R CA -1.137 55.048 56.100 0.142 0.000 0.912 39 R CB 2.692 33.039 30.300 0.080 0.000 1.187 39 R HN 0.865 nan 8.270 nan 0.000 0.464 40 R N 0.828 121.429 120.500 0.169 0.000 2.710 40 R HA 0.278 4.618 4.340 -0.000 0.000 0.270 40 R C -0.604 175.833 176.300 0.229 0.000 1.021 40 R CA -0.952 55.238 56.100 0.150 0.000 0.889 40 R CB 1.497 31.863 30.300 0.109 0.000 1.243 40 R HN 0.768 nan 8.270 nan 0.000 0.464 41 E N 0.254 120.550 120.200 0.160 0.000 2.158 41 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 41 E C -0.173 176.674 176.600 0.411 0.000 0.982 41 E CA 0.824 57.318 56.400 0.157 0.000 0.823 41 E CB 0.341 30.026 29.700 -0.026 0.000 0.766 41 E HN 0.374 nan 8.360 nan 0.000 0.468 42 Q N 0.425 120.391 119.800 0.276 0.000 2.347 42 Q HA 0.351 4.691 4.340 -0.000 0.000 0.271 42 Q C -0.502 175.455 176.000 -0.072 0.000 1.064 42 Q CA -0.448 55.473 55.803 0.197 0.000 0.800 42 Q CB 2.310 31.133 28.738 0.142 0.000 1.304 42 Q HN 0.097 nan 8.270 nan 0.000 0.438 43 L N 2.299 123.305 121.223 -0.361 0.000 2.483 43 L HA -0.001 4.339 4.340 -0.000 0.000 0.275 43 L C 1.022 177.787 176.870 -0.176 0.000 1.220 43 L CA -0.034 54.568 54.840 -0.396 0.000 0.833 43 L CB 0.070 41.811 42.059 -0.529 0.000 1.102 43 L HN 0.684 nan 8.230 nan 0.000 0.490 44 D N 0.775 121.090 120.400 -0.141 0.000 2.398 44 D HA -0.045 4.595 4.640 -0.000 0.000 0.264 44 D C 0.857 177.112 176.300 -0.075 0.000 1.263 44 D CA -0.312 53.638 54.000 -0.084 0.000 1.037 44 D CB 0.311 41.069 40.800 -0.071 0.000 1.101 44 D HN 0.681 nan 8.370 nan 0.000 0.551 45 E N -1.134 119.034 120.200 -0.053 0.000 2.338 45 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 45 E C 0.327 176.899 176.600 -0.046 0.000 1.007 45 E CA 0.896 57.270 56.400 -0.043 0.000 0.849 45 E CB -0.268 29.413 29.700 -0.030 0.000 0.774 45 E HN 0.337 nan 8.360 nan 0.000 0.506 46 D N 0.647 121.014 120.400 -0.054 0.000 2.339 46 D HA 0.002 4.642 4.640 -0.000 0.000 0.217 46 D C -0.074 176.188 176.300 -0.064 0.000 1.050 46 D CA 0.097 54.066 54.000 -0.052 0.000 0.856 46 D CB 0.033 40.804 40.800 -0.049 0.000 0.922 46 D HN 0.093 nan 8.370 nan 0.000 0.518 47 N N 0.280 118.929 118.700 -0.085 0.000 2.815 47 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 47 N C -0.643 174.784 175.510 -0.138 0.000 1.114 47 N CA 0.497 53.479 53.050 -0.114 0.000 0.717 47 N CB -1.403 37.036 38.487 -0.080 0.000 1.074 47 N HN 0.470 nan 8.380 nan 0.000 0.555 48 I N -6.132 114.355 120.570 -0.138 0.000 3.145 48 I HA 0.550 4.720 4.170 -0.000 0.000 0.313 48 I C 1.130 177.162 176.117 -0.141 0.000 1.122 48 I CA -1.211 60.013 61.300 -0.127 0.000 0.987 48 I CB 1.418 39.368 38.000 -0.082 0.000 1.236 48 I HN -0.271 nan 8.210 nan 0.000 0.453 49 V N 2.115 121.970 119.914 -0.098 0.000 2.346 49 V HA 0.061 4.181 4.120 -0.000 0.000 0.244 49 V C 0.646 176.697 176.094 -0.071 0.000 1.037 49 V CA 1.208 63.474 62.300 -0.055 0.000 1.029 49 V CB 0.550 32.396 31.823 0.040 0.000 0.663 49 V HN 0.615 nan 8.190 nan 0.000 0.454 50 V N -0.483 119.369 119.914 -0.103 0.000 3.120 50 V HA 0.371 4.491 4.120 -0.000 0.000 0.303 50 V C -1.590 174.411 176.094 -0.155 0.000 1.238 50 V CA -0.946 61.249 62.300 -0.175 0.000 1.008 50 V CB 2.059 33.667 31.823 -0.360 0.000 1.064 50 V HN 0.385 nan 8.190 nan 0.000 0.434 51 D N 4.130 124.442 120.400 -0.147 0.000 2.433 51 D HA -0.042 4.598 4.640 -0.000 0.000 0.274 51 D C 1.117 177.337 176.300 -0.132 0.000 1.344 51 D CA 0.719 54.650 54.000 -0.116 0.000 0.989 51 D CB 0.591 41.331 40.800 -0.100 0.000 1.116 51 D HN 0.612 nan 8.370 nan 0.000 0.533 52 I N 3.433 123.947 120.570 -0.093 0.000 2.361 52 I HA -0.156 4.013 4.170 -0.000 0.000 0.251 52 I C 2.082 178.167 176.117 -0.053 0.000 1.133 52 I CA 1.285 62.543 61.300 -0.071 0.000 1.413 52 I CB 0.083 38.065 38.000 -0.030 0.000 1.073 52 I HN 0.536 nan 8.210 nan 0.000 0.424 53 G N 0.511 109.283 108.800 -0.046 0.000 2.402 53 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 53 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 53 G C 1.615 176.491 174.900 -0.040 0.000 1.162 53 G CA 0.527 45.608 45.100 -0.032 0.000 0.777 53 G HN 0.361 nan 8.290 nan 0.000 0.539 54 L N 0.540 121.724 121.223 -0.065 0.000 2.109 54 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 54 L C 3.389 180.206 176.870 -0.088 0.000 1.086 54 L CA 0.770 55.568 54.840 -0.070 0.000 0.760 54 L CB -0.341 41.667 42.059 -0.085 0.000 0.910 54 L HN 0.306 nan 8.230 nan 0.000 0.437 55 A N 0.471 123.204 122.820 -0.145 0.000 1.877 55 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 55 A C 2.469 180.058 177.584 0.009 0.000 1.186 55 A CA 2.487 54.422 52.037 -0.170 0.000 0.620 55 A CB -1.053 17.761 19.000 -0.311 0.000 0.822 55 A HN 0.511 nan 8.150 nan 0.000 0.443 56 T N -2.151 112.412 114.554 0.015 0.000 2.777 56 T HA -0.234 4.116 4.350 -0.000 0.000 0.266 56 T C 2.014 176.736 174.700 0.037 0.000 1.040 56 T CA 1.591 63.718 62.100 0.046 0.000 1.141 56 T CB -0.498 68.391 68.868 0.036 0.000 0.868 56 T HN 0.590 nan 8.240 nan 0.000 0.444 57 Q N 0.597 120.406 119.800 0.015 0.000 2.061 57 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 57 Q C 2.333 178.347 176.000 0.023 0.000 0.984 57 Q CA 1.706 57.518 55.803 0.014 0.000 0.846 57 Q CB -0.081 28.657 28.738 0.000 0.000 0.902 57 Q HN 0.496 nan 8.270 nan 0.000 0.421 58 E N 0.447 120.661 120.200 0.023 0.000 2.107 58 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 58 E C 2.062 178.700 176.600 0.064 0.000 0.982 58 E CA 0.530 56.951 56.400 0.036 0.000 0.809 58 E CB -0.304 29.411 29.700 0.026 0.000 0.756 58 E HN 0.321 nan 8.360 nan 0.000 0.459 59 L N 0.953 122.232 121.223 0.093 0.000 2.046 59 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 59 L C 2.139 179.047 176.870 0.062 0.000 1.077 59 L CA 2.318 57.217 54.840 0.099 0.000 0.747 59 L CB -0.992 41.147 42.059 0.132 0.000 0.896 59 L HN 0.129 nan 8.230 nan 0.000 0.432 60 G N -1.064 107.767 108.800 0.053 0.000 2.440 60 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 60 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 60 G C 1.600 176.519 174.900 0.032 0.000 1.154 60 G CA 0.893 46.015 45.100 0.038 0.000 0.767 60 G HN 0.658 nan 8.290 nan 0.000 0.552 61 A N 0.008 122.847 122.820 0.033 0.000 1.902 61 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 61 A C 2.623 180.226 177.584 0.032 0.000 1.181 61 A CA 1.821 53.876 52.037 0.030 0.000 0.623 61 A CB -0.621 18.395 19.000 0.026 0.000 0.818 61 A HN 0.253 nan 8.150 nan 0.000 0.443 62 V N 0.235 120.172 119.914 0.038 0.000 2.261 62 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 62 V C 2.747 178.863 176.094 0.036 0.000 1.047 62 V CA 2.148 64.470 62.300 0.037 0.000 1.015 62 V CB -0.894 30.953 31.823 0.039 0.000 0.642 62 V HN 0.618 nan 8.190 nan 0.000 0.446 63 V N -0.479 119.453 119.914 0.030 0.000 2.809 63 V HA 0.060 4.180 4.120 -0.000 0.000 0.256 63 V C 2.337 178.441 176.094 0.017 0.000 1.080 63 V CA 1.832 64.145 62.300 0.022 0.000 1.102 63 V CB -1.387 30.444 31.823 0.013 0.000 0.705 63 V HN 0.422 nan 8.190 nan 0.000 0.475 64 G N 0.335 109.148 108.800 0.022 0.000 2.462 64 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.220 64 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.220 64 G C 1.614 176.539 174.900 0.042 0.000 1.121 64 G CA 0.990 46.107 45.100 0.029 0.000 0.758 64 G HN 0.919 nan 8.290 nan 0.000 0.559 65 A N -0.157 122.689 122.820 0.043 0.000 2.119 65 A HA 0.323 4.643 4.320 -0.000 0.000 0.217 65 A C 2.188 179.815 177.584 0.072 0.000 1.153 65 A CA 0.787 52.854 52.037 0.050 0.000 0.692 65 A CB -0.117 18.909 19.000 0.044 0.000 0.799 65 A HN 0.388 nan 8.150 nan 0.000 0.458 66 L N -1.389 119.878 121.223 0.073 0.000 2.575 66 L HA 0.154 4.494 4.340 -0.000 0.000 0.228 66 L C 0.662 177.559 176.870 0.044 0.000 1.075 66 L CA -0.356 54.540 54.840 0.093 0.000 0.867 66 L CB -0.245 41.873 42.059 0.098 0.000 1.097 66 L HN 0.186 nan 8.230 nan 0.000 0.485 67 N N 0.272 118.977 118.700 0.009 0.000 2.492 67 N HA -0.077 4.663 4.740 -0.000 0.000 0.260 67 N C -0.282 175.239 175.510 0.018 0.000 1.215 67 N CA 0.306 53.305 53.050 -0.084 0.000 0.923 67 N CB 0.082 38.506 38.487 -0.106 0.000 1.092 67 N HN 0.074 nan 8.380 nan 0.000 0.448 68 Y N -1.041 119.245 120.300 -0.023 0.000 3.825 68 Y HA -0.302 4.248 4.550 -0.000 0.000 0.221 68 Y C 0.254 176.148 175.900 -0.011 0.000 1.195 68 Y CA 0.665 58.752 58.100 -0.021 0.000 1.699 68 Y CB -1.626 36.823 38.460 -0.020 0.000 1.531 68 Y HN 0.444 nan 8.280 nan 0.000 0.640 69 R N 0.068 120.613 120.500 0.076 0.000 2.854 69 R HA 0.501 4.841 4.340 -0.000 0.000 0.271 69 R C -0.313 176.004 176.300 0.029 0.000 0.994 69 R CA -1.260 54.879 56.100 0.065 0.000 0.945 69 R CB 1.102 31.449 30.300 0.078 0.000 1.194 69 R HN 0.039 nan 8.270 nan 0.000 0.476 70 N N 2.360 121.080 118.700 0.033 0.000 2.462 70 N HA 0.110 4.850 4.740 -0.000 0.000 0.242 70 N C 0.568 176.111 175.510 0.055 0.000 1.010 70 N CA -0.116 52.944 53.050 0.015 0.000 0.939 70 N CB 0.749 39.242 38.487 0.010 0.000 1.127 70 N HN 0.601 nan 8.380 nan 0.000 0.509 71 L N 1.644 122.906 121.223 0.066 0.000 2.362 71 L HA -0.048 4.292 4.340 -0.000 0.000 0.219 71 L C 0.892 177.870 176.870 0.180 0.000 1.134 71 L CA 0.536 55.483 54.840 0.178 0.000 0.807 71 L CB -0.106 42.034 42.059 0.134 0.000 0.927 71 L HN 0.412 nan 8.230 nan 0.000 0.447 72 D N 0.325 120.773 120.400 0.079 0.000 2.218 72 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 72 D C 1.483 177.817 176.300 0.057 0.000 0.976 72 D CA 0.992 55.019 54.000 0.046 0.000 0.853 72 D CB -0.088 40.707 40.800 -0.009 0.000 0.939 72 D HN 0.261 nan 8.370 nan 0.000 0.481 73 N N 0.637 119.371 118.700 0.058 0.000 2.230 73 N HA -0.002 4.738 4.740 -0.000 0.000 0.202 73 N C -0.282 175.253 175.510 0.042 0.000 1.119 73 N CA 0.119 53.193 53.050 0.040 0.000 0.851 73 N CB 0.572 39.074 38.487 0.025 0.000 0.990 73 N HN 0.125 nan 8.380 nan 0.000 0.497 74 E N 1.083 121.330 120.200 0.078 0.000 2.194 74 E HA 0.147 4.497 4.350 -0.000 0.000 0.284 74 E C -1.456 175.110 176.600 -0.056 0.000 1.035 74 E CA -1.804 54.613 56.400 0.027 0.000 0.836 74 E CB 1.408 31.168 29.700 0.101 0.000 1.070 74 E HN 0.040 nan 8.360 nan 0.000 0.401 75 P HA -0.160 nan 4.420 nan 0.000 0.216 75 P C 0.537 177.732 177.300 -0.175 0.000 1.150 75 P CA 1.066 64.107 63.100 -0.099 0.000 0.843 75 P CB 0.399 32.047 31.700 -0.085 0.000 0.787 76 D N -1.592 118.578 120.400 -0.383 0.000 2.263 76 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 76 D C 0.994 177.026 176.300 -0.446 0.000 0.971 76 D CA 1.054 54.719 54.000 -0.559 0.000 0.867 76 D CB -0.494 39.718 40.800 -0.980 0.000 0.929 76 D HN 0.354 nan 8.370 nan 0.000 0.492 77 F N -0.148 119.847 119.950 0.075 0.000 2.698 77 F HA 0.416 4.943 4.527 -0.000 0.000 0.304 77 F C 0.811 176.616 175.800 0.009 0.000 1.108 77 F CA -0.850 57.192 58.000 0.071 0.000 1.263 77 F CB 0.295 39.361 39.000 0.109 0.000 1.013 77 F HN -0.246 nan 8.300 nan 0.000 0.532 78 A N 0.868 123.746 122.820 0.097 0.000 2.545 78 A HA 0.370 4.690 4.320 -0.000 0.000 0.253 78 A C 1.528 179.137 177.584 0.043 0.000 1.074 78 A CA 0.979 53.049 52.037 0.055 0.000 0.760 78 A CB -0.738 18.274 19.000 0.019 0.000 1.005 78 A HN 1.012 nan 8.150 nan 0.000 0.506 79 G N 1.165 109.981 108.800 0.028 0.000 2.184 79 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.264 79 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.264 79 G C 0.159 175.048 174.900 -0.018 0.000 0.975 79 G CA 0.296 45.400 45.100 0.006 0.000 0.642 79 G HN 1.481 nan 8.290 nan 0.000 0.536 80 V N 0.937 120.831 119.914 -0.034 0.000 2.513 80 V HA 0.477 4.597 4.120 -0.000 0.000 0.299 80 V C 0.038 176.018 176.094 -0.191 0.000 1.035 80 V CA -1.368 60.840 62.300 -0.152 0.000 0.889 80 V CB 1.780 33.462 31.823 -0.236 0.000 0.988 80 V HN 0.256 nan 8.190 nan 0.000 0.440 81 N N 2.602 121.172 118.700 -0.216 0.000 2.431 81 N HA 0.119 4.858 4.740 -0.000 0.000 0.265 81 N C 0.582 175.979 175.510 -0.189 0.000 1.184 81 N CA 0.014 53.000 53.050 -0.108 0.000 0.943 81 N CB 1.153 39.581 38.487 -0.098 0.000 1.080 81 N HN 0.858 nan 8.380 nan 0.000 0.477 82 T N -1.174 113.405 114.554 0.043 0.000 4.058 82 T HA 0.165 4.515 4.350 -0.000 0.000 0.252 82 T C 0.730 175.716 174.700 0.477 0.000 1.264 82 T CA -0.947 61.240 62.100 0.145 0.000 1.094 82 T CB -0.853 68.065 68.868 0.084 0.000 1.316 82 T HN 0.322 nan 8.240 nan 0.000 0.872 83 S N 1.257 117.141 115.700 0.308 0.000 2.589 83 S HA 0.102 4.572 4.470 -0.000 0.000 0.265 83 S C 1.514 176.247 174.600 0.223 0.000 1.342 83 S CA -0.421 57.914 58.200 0.225 0.000 1.005 83 S CB 0.477 63.678 63.200 0.002 0.000 0.909 83 S HN 0.452 nan 8.310 nan 0.000 0.555 84 T N 1.794 116.464 114.554 0.193 0.000 2.684 84 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 84 T C 1.924 176.572 174.700 -0.087 0.000 1.036 84 T CA 1.765 63.847 62.100 -0.030 0.000 1.148 84 T CB -0.547 68.390 68.868 0.116 0.000 0.863 84 T HN 0.885 nan 8.240 nan 0.000 0.436 85 E N 1.082 121.283 120.200 0.002 0.000 2.106 85 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 85 E C 2.113 178.695 176.600 -0.030 0.000 0.984 85 E CA 1.026 57.422 56.400 -0.006 0.000 0.806 85 E CB -0.799 28.916 29.700 0.024 0.000 0.750 85 E HN 0.565 nan 8.360 nan 0.000 0.458 86 F N 2.212 122.089 119.950 -0.122 0.000 2.102 86 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 86 F C 2.227 177.900 175.800 -0.212 0.000 1.105 86 F CA 1.252 59.159 58.000 -0.156 0.000 1.239 86 F CB -0.220 38.712 39.000 -0.113 0.000 0.991 86 F HN -0.115 nan 8.300 nan 0.000 0.474 87 L N 0.078 121.140 121.223 -0.268 0.000 2.131 87 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 87 L C 2.817 179.455 176.870 -0.387 0.000 1.092 87 L CA 0.991 55.577 54.840 -0.425 0.000 0.759 87 L CB -1.199 40.637 42.059 -0.372 0.000 0.903 87 L HN 0.291 nan 8.230 nan 0.000 0.435 88 A N 0.361 123.001 122.820 -0.300 0.000 1.908 88 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 88 A C 2.411 179.868 177.584 -0.210 0.000 1.181 88 A CA 2.111 54.032 52.037 -0.194 0.000 0.627 88 A CB -0.436 18.513 19.000 -0.085 0.000 0.818 88 A HN 0.372 nan 8.150 nan 0.000 0.445 89 K N -0.315 119.822 120.400 -0.438 0.000 2.057 89 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 89 K C 1.792 178.105 176.600 -0.477 0.000 1.050 89 K CA 1.484 57.325 56.287 -0.744 0.000 0.935 89 K CB -0.295 31.482 32.500 -1.206 0.000 0.715 89 K HN 0.191 nan 8.250 nan 0.000 0.439 90 V N 1.777 121.366 119.914 -0.541 0.000 2.282 90 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 90 V C 2.307 178.298 176.094 -0.171 0.000 1.057 90 V CA 2.013 64.096 62.300 -0.362 0.000 1.032 90 V CB -0.353 31.233 31.823 -0.396 0.000 0.645 90 V HN 0.338 nan 8.190 nan 0.000 0.447 91 I N 0.177 120.649 120.570 -0.164 0.000 2.252 91 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 91 I C 2.658 178.747 176.117 -0.047 0.000 1.102 91 I CA 1.390 62.642 61.300 -0.080 0.000 1.385 91 I CB -0.634 37.316 38.000 -0.083 0.000 1.064 91 I HN 0.277 nan 8.210 nan 0.000 0.414 92 A N 0.599 123.393 122.820 -0.042 0.000 1.908 92 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 92 A C 1.957 179.559 177.584 0.030 0.000 1.181 92 A CA 2.215 54.264 52.037 0.020 0.000 0.627 92 A CB -0.603 18.500 19.000 0.173 0.000 0.818 92 A HN 0.348 nan 8.150 nan 0.000 0.445 93 D N -0.773 119.631 120.400 0.007 0.000 2.144 93 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 93 D C 2.210 178.524 176.300 0.024 0.000 0.978 93 D CA 0.946 54.961 54.000 0.025 0.000 0.833 93 D CB -0.305 40.489 40.800 -0.011 0.000 0.961 93 D HN 0.446 nan 8.370 nan 0.000 0.470 94 R N 0.044 120.549 120.500 0.007 0.000 2.092 94 R HA 0.038 4.378 4.340 -0.000 0.000 0.231 94 R C 2.486 178.805 176.300 0.031 0.000 1.119 94 R CA 0.446 56.559 56.100 0.021 0.000 0.970 94 R CB -0.227 30.084 30.300 0.019 0.000 0.864 94 R HN 0.194 nan 8.270 nan 0.000 0.440 95 L N 0.120 121.363 121.223 0.034 0.000 2.046 95 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 95 L C 2.657 179.551 176.870 0.039 0.000 1.077 95 L CA 1.280 56.158 54.840 0.063 0.000 0.747 95 L CB -0.560 41.549 42.059 0.083 0.000 0.896 95 L HN 0.256 nan 8.230 nan 0.000 0.432 96 A N -0.349 122.473 122.820 0.004 0.000 1.902 96 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 96 A C 2.229 179.748 177.584 -0.109 0.000 1.181 96 A CA 1.900 53.881 52.037 -0.093 0.000 0.623 96 A CB -0.540 18.451 19.000 -0.015 0.000 0.818 96 A HN 0.460 nan 8.150 nan 0.000 0.443 97 E N -0.426 119.795 120.200 0.034 0.000 2.085 97 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 97 E C 2.292 178.926 176.600 0.056 0.000 0.994 97 E CA 1.383 57.836 56.400 0.088 0.000 0.801 97 E CB -0.065 29.677 29.700 0.070 0.000 0.743 97 E HN 0.616 nan 8.360 nan 0.000 0.453 98 R N -0.297 120.217 120.500 0.024 0.000 2.092 98 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 98 R C 2.457 178.754 176.300 -0.004 0.000 1.119 98 R CA 1.117 57.228 56.100 0.019 0.000 0.970 98 R CB -0.218 30.097 30.300 0.025 0.000 0.864 98 R HN 0.091 nan 8.270 nan 0.000 0.440 99 V N 0.525 120.408 119.914 -0.053 0.000 2.287 99 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 99 V C 1.708 177.764 176.094 -0.064 0.000 1.053 99 V CA 2.008 64.249 62.300 -0.100 0.000 1.027 99 V CB -0.582 31.136 31.823 -0.174 0.000 0.646 99 V HN 0.428 nan 8.190 nan 0.000 0.447 100 H N -0.632 118.460 119.070 0.037 0.000 2.524 100 H HA 0.009 4.565 4.556 -0.000 0.000 0.282 100 H C 1.922 177.262 175.328 0.019 0.000 1.016 100 H CA 0.666 56.730 56.048 0.027 0.000 1.270 100 H CB 0.129 29.908 29.762 0.029 0.000 1.394 100 H HN 0.365 nan 8.280 nan 0.000 0.568 101 K N -0.206 120.264 120.400 0.117 0.000 2.404 101 K HA 0.114 4.434 4.320 -0.000 0.000 0.194 101 K C 0.925 177.550 176.600 0.042 0.000 1.023 101 K CA 0.445 56.773 56.287 0.068 0.000 1.094 101 K CB 0.994 33.525 32.500 0.052 0.000 0.841 101 K HN 0.387 nan 8.250 nan 0.000 0.523 102 G N 0.935 109.757 108.800 0.036 0.000 2.143 102 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.249 102 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.249 102 G C 0.859 175.757 174.900 -0.003 0.000 0.981 102 G CA 0.289 45.398 45.100 0.015 0.000 0.665 102 G HN 0.373 nan 8.290 nan 0.000 0.528 103 A N -0.888 121.930 122.820 -0.004 0.000 2.119 103 A HA 0.475 4.795 4.320 -0.000 0.000 0.217 103 A C 1.871 179.434 177.584 -0.035 0.000 1.153 103 A CA 1.685 53.715 52.037 -0.013 0.000 0.692 103 A CB -0.085 18.914 19.000 -0.002 0.000 0.799 103 A HN 0.863 nan 8.150 nan 0.000 0.458 104 L N -0.795 120.396 121.223 -0.054 0.000 2.818 104 L HA 0.441 4.781 4.340 -0.000 0.000 0.243 104 L C 0.893 177.707 176.870 -0.093 0.000 1.185 104 L CA 0.967 55.747 54.840 -0.101 0.000 0.988 104 L CB -0.076 41.885 42.059 -0.164 0.000 1.292 104 L HN 0.508 nan 8.230 nan 0.000 0.519 105 G N -0.845 107.921 108.800 -0.057 0.000 2.690 105 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 105 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 105 G C 0.445 175.325 174.900 -0.032 0.000 1.277 105 G CA -0.630 44.443 45.100 -0.046 0.000 0.799 105 G HN -0.015 nan 8.290 nan 0.000 0.613 106 E N 0.477 120.665 120.200 -0.021 0.000 2.153 106 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 106 E C 2.697 179.291 176.600 -0.011 0.000 0.988 106 E CA 1.724 58.118 56.400 -0.009 0.000 0.811 106 E CB -0.585 29.112 29.700 -0.006 0.000 0.746 106 E HN 0.931 nan 8.360 nan 0.000 0.466 107 G N 1.117 109.903 108.800 -0.024 0.000 2.448 107 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 107 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 107 G C 1.662 176.546 174.900 -0.027 0.000 1.127 107 G CA 0.939 46.023 45.100 -0.027 0.000 0.766 107 G HN 0.374 nan 8.290 nan 0.000 0.552 108 A N 0.701 123.497 122.820 -0.040 0.000 2.121 108 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 108 A C 2.346 179.928 177.584 -0.003 0.000 1.154 108 A CA 1.035 53.045 52.037 -0.044 0.000 0.679 108 A CB -0.291 18.657 19.000 -0.088 0.000 0.795 108 A HN 0.391 nan 8.150 nan 0.000 0.458 109 R N -0.681 119.829 120.500 0.016 0.000 2.237 109 R HA -0.079 4.261 4.340 -0.000 0.000 0.219 109 R C 1.979 178.313 176.300 0.057 0.000 1.080 109 R CA 0.830 56.964 56.100 0.056 0.000 0.995 109 R CB -0.358 29.980 30.300 0.063 0.000 0.875 109 R HN 0.487 nan 8.270 nan 0.000 0.462 110 G N 0.921 109.742 108.800 0.034 0.000 2.813 110 G HA2 0.013 3.973 3.960 -0.000 0.000 0.209 110 G HA3 0.013 3.973 3.960 -0.000 0.000 0.209 110 G C 0.569 175.496 174.900 0.045 0.000 1.150 110 G CA -0.253 44.868 45.100 0.036 0.000 0.785 110 G HN 0.057 nan 8.290 nan 0.000 0.535 111 L N 0.559 121.812 121.223 0.051 0.000 2.514 111 L HA 0.201 4.541 4.340 -0.000 0.000 0.280 111 L C 1.908 178.820 176.870 0.071 0.000 1.223 111 L CA -0.220 54.663 54.840 0.071 0.000 0.864 111 L CB 0.964 43.081 42.059 0.097 0.000 1.118 111 L HN 0.140 nan 8.230 nan 0.000 0.494 112 A N 2.534 125.394 122.820 0.068 0.000 1.975 112 A HA 0.412 4.732 4.320 -0.000 0.000 0.215 112 A C 0.918 178.526 177.584 0.040 0.000 1.170 112 A CA 1.117 53.183 52.037 0.048 0.000 0.656 112 A CB -0.096 18.925 19.000 0.035 0.000 0.821 112 A HN 0.883 nan 8.150 nan 0.000 0.449 113 G N -1.976 106.849 108.800 0.043 0.000 2.430 113 G HA2 0.557 4.517 3.960 -0.000 0.000 0.300 113 G HA3 0.557 4.517 3.960 -0.000 0.000 0.300 113 G C -1.664 173.231 174.900 -0.008 0.000 1.330 113 G CA -0.080 45.026 45.100 0.009 0.000 0.813 113 G HN 1.101 nan 8.290 nan 0.000 0.487 114 L N -3.122 118.056 121.223 -0.075 0.000 2.469 114 L HA 0.982 5.322 4.340 -0.000 0.000 0.256 114 L C -0.485 176.277 176.870 -0.180 0.000 1.006 114 L CA -0.893 53.844 54.840 -0.171 0.000 0.832 114 L CB 1.597 43.496 42.059 -0.266 0.000 1.421 114 L HN 0.571 nan 8.230 nan 0.000 0.410 115 T N 0.629 115.056 114.554 -0.211 0.000 2.886 115 T HA 0.768 5.118 4.350 -0.000 0.000 0.292 115 T C -1.011 173.599 174.700 -0.150 0.000 1.012 115 T CA -0.541 61.467 62.100 -0.154 0.000 0.982 115 T CB 2.037 70.838 68.868 -0.110 0.000 1.018 115 T HN 0.550 nan 8.240 nan 0.000 0.451 116 V N 3.116 122.986 119.914 -0.074 0.000 2.448 116 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 116 V C -0.073 176.008 176.094 -0.022 0.000 1.025 116 V CA -0.609 61.656 62.300 -0.058 0.000 0.859 116 V CB 1.976 33.772 31.823 -0.046 0.000 0.988 116 V HN 1.011 nan 8.190 nan 0.000 0.431 117 T N 6.311 120.856 114.554 -0.015 0.000 2.792 117 T HA 0.672 5.022 4.350 -0.000 0.000 0.280 117 T C -0.754 173.937 174.700 -0.015 0.000 0.990 117 T CA -0.368 61.718 62.100 -0.022 0.000 0.960 117 T CB 1.286 70.145 68.868 -0.015 0.000 0.939 117 T HN 0.220 nan 8.240 nan 0.000 0.439 118 L N 4.144 125.332 121.223 -0.059 0.000 2.313 118 L HA 0.376 4.716 4.340 -0.000 0.000 0.283 118 L C 0.049 176.965 176.870 0.078 0.000 1.013 118 L CA -0.467 54.380 54.840 0.012 0.000 0.816 118 L CB 1.016 42.946 42.059 -0.214 0.000 1.236 118 L HN 0.650 nan 8.230 nan 0.000 0.419 119 H N 3.132 122.363 119.070 0.269 0.000 2.556 119 H HA 0.168 4.724 4.556 0.000 0.000 0.310 119 H C 0.216 175.786 175.328 0.403 0.000 1.057 119 H CA -0.186 56.056 56.048 0.322 0.000 1.264 119 H CB 1.345 31.187 29.762 0.134 0.000 1.404 119 H HN 0.738 nan 8.280 nan 0.000 0.462 120 E N 2.174 122.690 120.200 0.528 0.000 2.318 120 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 120 E C 0.237 176.993 176.600 0.260 0.000 0.998 120 E CA 0.238 56.879 56.400 0.402 0.000 0.859 120 E CB 0.534 30.511 29.700 0.460 0.000 0.812 120 E HN 0.490 nan 8.360 nan 0.000 0.492 121 S N -0.546 115.351 115.700 0.329 0.000 2.694 121 S HA 0.083 4.553 4.470 -0.000 0.000 0.273 121 S C 0.484 175.317 174.600 0.388 0.000 1.180 121 S CA -0.296 58.097 58.200 0.322 0.000 0.864 121 S CB 0.371 63.763 63.200 0.320 0.000 1.198 121 S HN 0.328 nan 8.310 nan 0.000 0.499 122 H N 0.628 119.806 119.070 0.180 0.000 2.555 122 H HA 0.221 4.777 4.556 -0.000 0.000 0.269 122 H C 1.350 176.869 175.328 0.318 0.000 0.988 122 H CA 1.417 57.573 56.048 0.181 0.000 1.178 122 H CB -0.665 29.159 29.762 0.102 0.000 1.373 122 H HN 0.819 nan 8.280 nan 0.000 0.588 123 V N -3.463 116.441 119.914 -0.016 0.000 3.330 123 V HA 0.778 4.897 4.120 -0.000 0.000 0.309 123 V C 0.557 176.686 176.094 0.059 0.000 1.481 123 V CA -0.117 62.164 62.300 -0.033 0.000 1.068 123 V CB -0.180 31.449 31.823 -0.324 0.000 0.935 123 V HN 0.603 nan 8.190 nan 0.000 0.453 124 A N 0.876 123.847 122.820 0.251 0.000 2.488 124 A HA 0.836 5.156 4.320 -0.000 0.000 0.295 124 A C -1.317 176.502 177.584 0.392 0.000 1.045 124 A CA -0.406 51.702 52.037 0.117 0.000 0.703 124 A CB 1.182 20.232 19.000 0.083 0.000 1.271 124 A HN 1.140 nan 8.150 nan 0.000 0.400 125 W N 0.316 121.628 121.300 0.019 0.000 3.025 125 W HA 0.862 5.522 4.660 0.000 0.000 0.343 125 W C -0.462 176.009 176.519 -0.079 0.000 1.246 125 W CA -0.483 56.821 57.345 -0.069 0.000 1.178 125 W CB 1.201 30.482 29.460 -0.298 0.000 1.463 125 W HN 1.348 nan 8.180 nan 0.000 0.578 126 A N 1.486 124.364 122.820 0.097 0.000 2.556 126 A HA 0.902 5.222 4.320 -0.000 0.000 0.294 126 A C -0.798 176.801 177.584 0.025 0.000 1.091 126 A CA -0.276 51.771 52.037 0.016 0.000 0.704 126 A CB 1.553 20.556 19.000 0.005 0.000 1.300 126 A HN 1.509 nan 8.150 nan 0.000 0.406 127 S N -0.263 115.455 115.700 0.031 0.000 2.588 127 S HA 0.772 5.242 4.470 -0.000 0.000 0.275 127 S C -1.468 173.191 174.600 0.099 0.000 1.130 127 S CA -0.562 57.664 58.200 0.043 0.000 0.855 127 S CB 1.554 64.777 63.200 0.039 0.000 1.116 127 S HN 1.690 nan 8.310 nan 0.000 0.472 128 Y N 0.776 121.038 120.300 -0.063 0.000 2.421 128 Y HA 0.631 5.180 4.550 -0.000 0.000 0.339 128 Y C -0.849 175.014 175.900 -0.062 0.000 0.996 128 Y CA -0.554 57.508 58.100 -0.062 0.000 1.046 128 Y CB 1.739 40.150 38.460 -0.082 0.000 1.226 128 Y HN 0.992 nan 8.280 nan 0.000 0.445 129 E N 6.689 126.525 120.200 -0.607 0.000 2.187 129 E HA 0.614 4.964 4.350 -0.000 0.000 0.268 129 E C -1.414 174.769 176.600 -0.695 0.000 0.896 129 E CA -0.928 55.181 56.400 -0.485 0.000 0.766 129 E CB 1.431 30.975 29.700 -0.259 0.000 1.142 129 E HN 0.866 nan 8.360 nan 0.000 0.408 130 R N 1.581 121.820 120.500 -0.434 0.000 2.774 130 R HA 0.758 5.098 4.340 -0.000 0.000 0.272 130 R C -1.191 175.038 176.300 -0.118 0.000 1.000 130 R CA -0.944 54.986 56.100 -0.284 0.000 0.906 130 R CB 1.177 31.369 30.300 -0.180 0.000 1.227 130 R HN 0.366 nan 8.270 nan 0.000 0.468 131 A N 2.087 124.873 122.820 -0.056 0.000 2.332 131 A HA 0.461 4.781 4.320 -0.000 0.000 0.258 131 A C -0.466 177.143 177.584 0.042 0.000 1.087 131 A CA -0.711 51.322 52.037 -0.006 0.000 0.802 131 A CB 0.571 19.574 19.000 0.005 0.000 1.042 131 A HN 0.575 nan 8.150 nan 0.000 0.489 132 L N 0.000 121.262 121.223 0.066 0.000 2.949 132 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 132 L CA 0.000 54.919 54.840 0.132 0.000 0.813 132 L CB 0.000 42.109 42.059 0.084 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502