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 1zud_1_1 DATA FIRST_RESID 1 DATA SEQUENCE MNDRDFMRYS RQILLDDIAL DGQQKLLDSQ VLIIGLGGLG TPAALYLAGA DATA SEQUENCE GVGTLVLADD DDVHLSNLQR QILFTTEDID RPKSQVSQQR LTQLNPDIQL DATA SEQUENCE TALQQRLTGE ALKDAVARAD VVLDCTDNMA TRQEINAACV ALNTPLITAS DATA SEQUENCE AVGFGGQLMV LTPPWEQGCY RCLWPXXXXX XXXXXXAGVV GPVVGVMGTL DATA SEQUENCE QALEAIKLLS GIETPAGELR LFDGKSSQWR SLALRRASGC PVCGG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.356 55.300 0.094 0.000 0.988 1 M CB 0.000 32.692 32.600 0.153 0.000 1.302 2 N N 0.385 119.136 118.700 0.086 0.000 2.371 2 N HA 0.207 4.948 4.740 0.001 0.000 0.243 2 N C -0.235 175.333 175.510 0.097 0.000 1.287 2 N CA 0.383 53.473 53.050 0.067 0.000 0.911 2 N CB 0.378 38.897 38.487 0.053 0.000 1.142 2 N HN 0.643 nan 8.380 nan 0.000 0.451 3 D N -0.419 120.020 120.400 0.066 0.000 2.123 3 D HA -0.195 4.445 4.640 0.001 0.000 0.196 3 D C 1.707 178.076 176.300 0.114 0.000 0.992 3 D CA 1.333 55.388 54.000 0.091 0.000 0.833 3 D CB -0.243 40.584 40.800 0.044 0.000 0.954 3 D HN 0.688 nan 8.370 nan 0.000 0.455 4 R N 0.585 121.121 120.500 0.060 0.000 2.081 4 R HA -0.135 4.205 4.340 0.001 0.000 0.235 4 R C 1.357 177.645 176.300 -0.020 0.000 1.131 4 R CA 1.563 57.672 56.100 0.015 0.000 0.960 4 R CB 0.023 30.322 30.300 -0.002 0.000 0.856 4 R HN 0.028 nan 8.270 nan 0.000 0.436 5 D N -0.191 120.232 120.400 0.039 0.000 2.144 5 D HA -0.188 4.452 4.640 0.001 0.000 0.199 5 D C 1.585 177.938 176.300 0.088 0.000 0.984 5 D CA 1.075 55.102 54.000 0.045 0.000 0.834 5 D CB -0.314 40.648 40.800 0.271 0.000 0.955 5 D HN 0.223 nan 8.370 nan 0.000 0.465 6 F N 0.832 120.806 119.950 0.040 0.000 2.069 6 F HA -0.259 4.268 4.527 0.000 0.000 0.298 6 F C 2.389 178.189 175.800 -0.000 0.000 1.113 6 F CA 1.347 59.377 58.000 0.050 0.000 1.214 6 F CB -0.104 38.916 39.000 0.033 0.000 0.978 6 F HN -0.159 nan 8.300 nan 0.000 0.474 7 M N 0.741 120.343 119.600 0.003 0.000 2.086 7 M HA -0.165 4.315 4.480 0.001 0.000 0.261 7 M C 2.357 178.528 176.300 -0.215 0.000 1.067 7 M CA 1.827 57.064 55.300 -0.105 0.000 1.116 7 M CB -0.705 31.883 32.600 -0.020 0.000 1.348 7 M HN 0.165 nan 8.290 nan 0.000 0.407 8 R N -1.009 119.315 120.500 -0.293 0.000 2.103 8 R HA -0.208 4.132 4.340 0.001 0.000 0.242 8 R C 1.089 177.090 176.300 -0.498 0.000 1.142 8 R CA 2.166 57.985 56.100 -0.469 0.000 0.960 8 R CB -0.524 29.316 30.300 -0.767 0.000 0.858 8 R HN 0.570 nan 8.270 nan 0.000 0.439 9 Y N 0.470 120.699 120.300 -0.118 0.000 2.493 9 Y HA 0.112 4.662 4.550 0.000 0.000 0.275 9 Y C 2.168 177.937 175.900 -0.217 0.000 1.183 9 Y CA -0.040 57.982 58.100 -0.130 0.000 1.258 9 Y CB 0.523 38.927 38.460 -0.092 0.000 1.108 9 Y HN 0.224 nan 8.280 nan 0.000 0.521 10 S N 0.260 115.825 115.700 -0.225 0.000 2.374 10 S HA -0.227 4.243 4.470 0.001 0.000 0.227 10 S C 1.969 176.466 174.600 -0.172 0.000 1.037 10 S CA 0.926 58.918 58.200 -0.347 0.000 1.024 10 S CB -0.134 62.851 63.200 -0.359 0.000 0.861 10 S HN 0.310 nan 8.310 nan 0.000 0.456 11 R N 2.136 122.582 120.500 -0.090 0.000 2.189 11 R HA -0.003 4.338 4.340 0.001 0.000 0.223 11 R C 2.478 178.762 176.300 -0.027 0.000 1.092 11 R CA 1.494 57.566 56.100 -0.047 0.000 0.989 11 R CB -0.762 29.523 30.300 -0.025 0.000 0.876 11 R HN 0.939 nan 8.270 nan 0.000 0.457 12 Q N -0.868 118.925 119.800 -0.013 0.000 2.391 12 Q HA 0.152 4.492 4.340 0.001 0.000 0.211 12 Q C 1.839 177.825 176.000 -0.023 0.000 0.908 12 Q CA 0.280 56.078 55.803 -0.009 0.000 0.920 12 Q CB -0.082 28.659 28.738 0.005 0.000 1.056 12 Q HN 0.200 nan 8.270 nan 0.000 0.523 13 I N 1.342 121.885 120.570 -0.045 0.000 2.493 13 I HA -0.216 3.954 4.170 0.001 0.000 0.254 13 I C 2.016 178.120 176.117 -0.023 0.000 1.160 13 I CA 0.914 62.188 61.300 -0.044 0.000 1.445 13 I CB -0.068 37.858 38.000 -0.124 0.000 1.086 13 I HN 0.201 nan 8.210 nan 0.000 0.433 14 L N 0.307 121.506 121.223 -0.040 0.000 2.275 14 L HA -0.094 4.246 4.340 0.001 0.000 0.215 14 L C 0.866 177.734 176.870 -0.004 0.000 1.119 14 L CA 0.486 55.318 54.840 -0.013 0.000 0.790 14 L CB -0.320 41.726 42.059 -0.021 0.000 0.919 14 L HN 0.181 nan 8.230 nan 0.000 0.443 15 L N 0.667 121.885 121.223 -0.010 0.000 2.361 15 L HA 0.002 4.343 4.340 0.001 0.000 0.278 15 L C 1.020 177.888 176.870 -0.004 0.000 1.113 15 L CA -0.381 54.454 54.840 -0.009 0.000 0.849 15 L CB 0.645 42.695 42.059 -0.015 0.000 1.155 15 L HN 0.009 nan 8.230 nan 0.000 0.452 16 D N 0.783 121.182 120.400 -0.002 0.000 2.218 16 D HA -0.166 4.475 4.640 0.001 0.000 0.204 16 D C 1.334 177.632 176.300 -0.003 0.000 0.976 16 D CA 1.160 55.161 54.000 0.002 0.000 0.853 16 D CB 0.133 40.934 40.800 0.001 0.000 0.939 16 D HN 0.505 nan 8.370 nan 0.000 0.481 17 D N -0.549 119.845 120.400 -0.011 0.000 2.312 17 D HA 0.001 4.641 4.640 0.001 0.000 0.211 17 D C 1.884 178.174 176.300 -0.017 0.000 0.964 17 D CA 0.435 54.425 54.000 -0.016 0.000 0.877 17 D CB 0.594 41.381 40.800 -0.022 0.000 0.924 17 D HN 0.333 nan 8.370 nan 0.000 0.515 18 I N -0.045 120.516 120.570 -0.014 0.000 3.632 18 I HA 0.182 4.352 4.170 0.001 0.000 0.246 18 I C 1.125 177.239 176.117 -0.005 0.000 1.125 18 I CA 0.293 61.582 61.300 -0.018 0.000 1.519 18 I CB -0.134 37.850 38.000 -0.026 0.000 1.555 18 I HN -0.097 nan 8.210 nan 0.000 0.452 19 A N 0.879 123.701 122.820 0.004 0.000 6.219 19 A HA -0.270 4.050 4.320 0.001 0.000 0.263 19 A C 0.925 178.536 177.584 0.045 0.000 2.100 19 A CA 1.160 53.214 52.037 0.029 0.000 0.709 19 A CB -1.440 17.578 19.000 0.030 0.000 1.081 19 A HN 0.352 nan 8.150 nan 0.000 0.372 20 L N -0.174 121.096 121.223 0.078 0.000 2.056 20 L HA -0.131 4.210 4.340 0.001 0.000 0.207 20 L C 2.465 179.366 176.870 0.051 0.000 1.078 20 L CA 2.033 56.931 54.840 0.097 0.000 0.749 20 L CB -0.779 41.352 42.059 0.119 0.000 0.901 20 L HN 0.987 nan 8.230 nan 0.000 0.433 21 D N -0.256 120.163 120.400 0.031 0.000 2.144 21 D HA -0.139 4.501 4.640 0.001 0.000 0.200 21 D C 2.055 178.353 176.300 -0.003 0.000 0.978 21 D CA 1.405 55.413 54.000 0.012 0.000 0.833 21 D CB -0.755 40.049 40.800 0.007 0.000 0.961 21 D HN 0.224 nan 8.370 nan 0.000 0.470 22 G N 0.150 108.946 108.800 -0.008 0.000 2.408 22 G HA2 -0.310 3.650 3.960 0.001 0.000 0.217 22 G HA3 -0.310 3.650 3.960 0.001 0.000 0.217 22 G C 1.695 176.566 174.900 -0.047 0.000 1.150 22 G CA 0.797 45.882 45.100 -0.026 0.000 0.776 22 G HN 0.339 nan 8.290 nan 0.000 0.542 23 Q N -0.129 119.643 119.800 -0.046 0.000 2.119 23 Q HA -0.056 4.285 4.340 0.001 0.000 0.201 23 Q C 2.500 178.440 176.000 -0.100 0.000 0.972 23 Q CA 1.681 57.424 55.803 -0.101 0.000 0.847 23 Q CB -0.376 28.319 28.738 -0.073 0.000 0.903 23 Q HN 0.447 nan 8.270 nan 0.000 0.433 24 Q N 0.385 120.162 119.800 -0.038 0.000 2.084 24 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 24 Q C 1.597 177.574 176.000 -0.037 0.000 0.978 24 Q CA 1.908 57.698 55.803 -0.023 0.000 0.844 24 Q CB -0.015 28.725 28.738 0.005 0.000 0.898 24 Q HN 0.400 nan 8.270 nan 0.000 0.426 25 K N -0.434 119.943 120.400 -0.038 0.000 2.057 25 K HA -0.096 4.224 4.320 0.001 0.000 0.207 25 K C 2.104 178.672 176.600 -0.053 0.000 1.049 25 K CA 1.421 57.686 56.287 -0.038 0.000 0.931 25 K CB -0.222 32.258 32.500 -0.034 0.000 0.714 25 K HN 0.209 nan 8.250 nan 0.000 0.440 26 L N 0.820 121.994 121.223 -0.081 0.000 2.046 26 L HA -0.195 4.146 4.340 0.001 0.000 0.208 26 L C 2.268 179.078 176.870 -0.099 0.000 1.077 26 L CA 1.113 55.893 54.840 -0.100 0.000 0.747 26 L CB -0.460 41.506 42.059 -0.155 0.000 0.896 26 L HN 0.178 nan 8.230 nan 0.000 0.432 27 L N -0.454 120.701 121.223 -0.114 0.000 2.191 27 L HA -0.202 4.139 4.340 0.001 0.000 0.212 27 L C 1.505 178.354 176.870 -0.034 0.000 1.103 27 L CA 0.819 55.611 54.840 -0.079 0.000 0.769 27 L CB -0.429 41.593 42.059 -0.062 0.000 0.908 27 L HN 0.294 nan 8.230 nan 0.000 0.438 28 D N -0.992 119.390 120.400 -0.030 0.000 2.339 28 D HA 0.057 4.697 4.640 0.001 0.000 0.217 28 D C 0.741 177.033 176.300 -0.015 0.000 1.050 28 D CA 0.260 54.250 54.000 -0.015 0.000 0.856 28 D CB 0.364 41.156 40.800 -0.012 0.000 0.922 28 D HN 0.122 nan 8.370 nan 0.000 0.518 29 S N 0.044 115.731 115.700 -0.022 0.000 2.693 29 S HA 0.406 4.876 4.470 0.001 0.000 0.276 29 S C -0.056 174.539 174.600 -0.009 0.000 1.192 29 S CA -0.692 57.498 58.200 -0.016 0.000 0.994 29 S CB 2.279 65.465 63.200 -0.023 0.000 1.012 29 S HN 0.049 nan 8.310 nan 0.000 0.550 30 Q N 1.044 120.843 119.800 -0.002 0.000 2.304 30 Q HA 0.611 4.952 4.340 0.001 0.000 0.270 30 Q C -2.065 173.940 176.000 0.008 0.000 1.035 30 Q CA -0.472 55.334 55.803 0.005 0.000 0.781 30 Q CB 1.359 30.102 28.738 0.008 0.000 1.261 30 Q HN 0.467 nan 8.270 nan 0.000 0.444 31 V N 4.369 124.289 119.914 0.011 0.000 2.540 31 V HA 0.439 4.559 4.120 0.001 0.000 0.302 31 V C -0.900 175.206 176.094 0.020 0.000 1.035 31 V CA -0.859 61.451 62.300 0.016 0.000 0.873 31 V CB 1.686 33.518 31.823 0.015 0.000 0.992 31 V HN 0.738 nan 8.190 nan 0.000 0.428 32 L N 6.793 128.029 121.223 0.023 0.000 2.272 32 L HA 0.610 4.951 4.340 0.001 0.000 0.289 32 L C -0.531 176.355 176.870 0.026 0.000 1.032 32 L CA 0.290 55.145 54.840 0.024 0.000 0.810 32 L CB 0.810 42.883 42.059 0.024 0.000 1.205 32 L HN 0.527 nan 8.230 nan 0.000 0.422 33 I N 6.963 127.548 120.570 0.026 0.000 2.354 33 I HA 0.325 4.495 4.170 0.001 0.000 0.286 33 I C -0.475 175.658 176.117 0.027 0.000 1.007 33 I CA -0.404 60.913 61.300 0.028 0.000 1.167 33 I CB 1.183 39.201 38.000 0.031 0.000 1.320 33 I HN 0.510 nan 8.210 nan 0.000 0.458 34 I N 6.176 126.759 120.570 0.022 0.000 2.291 34 I HA 0.523 4.693 4.170 0.001 0.000 0.290 34 I C 0.567 176.697 176.117 0.021 0.000 1.050 34 I CA -0.268 61.043 61.300 0.017 0.000 1.245 34 I CB 0.884 38.888 38.000 0.006 0.000 1.405 34 I HN 0.825 nan 8.210 nan 0.000 0.478 35 G N 6.139 114.957 108.800 0.030 0.000 3.444 35 G HA2 -0.096 3.865 3.960 0.001 0.000 0.685 35 G HA3 -0.096 3.865 3.960 0.001 0.000 0.685 35 G C -0.863 174.071 174.900 0.057 0.000 1.145 35 G CA -1.017 44.106 45.100 0.040 0.000 0.973 35 G HN 0.545 nan 8.290 nan 0.000 0.525 36 L N 3.001 124.277 121.223 0.088 0.000 2.959 36 L HA 0.557 4.897 4.340 0.001 0.000 0.236 36 L C 1.342 178.311 176.870 0.166 0.000 1.296 36 L CA 0.185 55.100 54.840 0.125 0.000 1.047 36 L CB 0.215 42.393 42.059 0.198 0.000 1.395 36 L HN 0.791 nan 8.230 nan 0.000 0.492 37 G N -0.713 108.146 108.800 0.099 0.000 3.175 37 G HA2 0.386 4.346 3.960 0.001 0.000 0.153 37 G HA3 0.386 4.346 3.960 0.001 0.000 0.153 37 G C 0.983 175.904 174.900 0.036 0.000 1.216 37 G CA 0.284 45.445 45.100 0.101 0.000 0.943 37 G HN 0.218 nan 8.290 nan 0.000 0.611 38 G N -0.202 108.619 108.800 0.035 0.000 2.469 38 G HA2 -0.156 3.804 3.960 0.001 0.000 0.220 38 G HA3 -0.156 3.804 3.960 0.001 0.000 0.220 38 G C 1.689 176.599 174.900 0.017 0.000 1.136 38 G CA 1.171 46.281 45.100 0.017 0.000 0.759 38 G HN 0.315 nan 8.290 nan 0.000 0.562 39 L N 0.183 121.423 121.223 0.029 0.000 2.102 39 L HA 0.177 4.518 4.340 0.001 0.000 0.202 39 L C 3.155 180.044 176.870 0.032 0.000 1.076 39 L CA 0.865 55.727 54.840 0.037 0.000 0.761 39 L CB -0.620 41.466 42.059 0.045 0.000 0.921 39 L HN 0.276 nan 8.230 nan 0.000 0.444 40 G N -0.179 108.636 108.800 0.026 0.000 2.443 40 G HA2 -0.217 3.743 3.960 0.001 0.000 0.219 40 G HA3 -0.217 3.743 3.960 0.001 0.000 0.219 40 G C 1.708 176.604 174.900 -0.007 0.000 1.131 40 G CA 1.235 46.347 45.100 0.021 0.000 0.775 40 G HN 0.437 nan 8.290 nan 0.000 0.547 41 T N -0.225 114.294 114.554 -0.058 0.000 2.770 41 T HA -0.010 4.341 4.350 0.001 0.000 0.263 41 T C 0.439 175.089 174.700 -0.084 0.000 1.039 41 T CA 1.203 63.217 62.100 -0.144 0.000 1.142 41 T CB -1.119 67.541 68.868 -0.347 0.000 0.868 41 T HN 0.260 nan 8.240 nan 0.000 0.435 42 P HA 0.081 nan 4.420 nan 0.000 0.217 42 P C 1.753 179.152 177.300 0.165 0.000 1.151 42 P CA 1.492 64.639 63.100 0.077 0.000 0.828 42 P CB -0.320 31.468 31.700 0.146 0.000 0.788 43 A N 0.812 123.701 122.820 0.114 0.000 1.908 43 A HA -0.093 4.228 4.320 0.001 0.000 0.218 43 A C 2.512 180.154 177.584 0.096 0.000 1.181 43 A CA 2.318 54.429 52.037 0.123 0.000 0.627 43 A CB -1.552 17.491 19.000 0.071 0.000 0.818 43 A HN 0.236 nan 8.150 nan 0.000 0.445 44 A N -0.548 122.295 122.820 0.038 0.000 1.930 44 A HA 0.027 4.348 4.320 0.001 0.000 0.217 44 A C 2.162 179.740 177.584 -0.011 0.000 1.175 44 A CA 1.361 53.407 52.037 0.015 0.000 0.627 44 A CB -0.548 18.450 19.000 -0.003 0.000 0.815 44 A HN 0.457 nan 8.150 nan 0.000 0.443 45 L N -2.087 119.097 121.223 -0.066 0.000 2.046 45 L HA -0.225 4.115 4.340 0.001 0.000 0.208 45 L C 2.530 179.281 176.870 -0.199 0.000 1.077 45 L CA 1.575 56.313 54.840 -0.171 0.000 0.747 45 L CB -0.504 41.375 42.059 -0.300 0.000 0.896 45 L HN 0.518 nan 8.230 nan 0.000 0.432 46 Y N -1.735 118.559 120.300 -0.011 0.000 2.314 46 Y HA -0.199 4.351 4.550 0.001 0.000 0.293 46 Y C 2.223 178.124 175.900 0.001 0.000 1.129 46 Y CA 0.430 58.527 58.100 -0.005 0.000 1.201 46 Y CB 0.048 38.501 38.460 -0.010 0.000 0.999 46 Y HN 0.047 nan 8.280 nan 0.000 0.541 47 L N -0.530 120.771 121.223 0.131 0.000 2.109 47 L HA -0.105 4.236 4.340 0.001 0.000 0.207 47 L C 2.439 179.339 176.870 0.049 0.000 1.086 47 L CA 1.667 56.551 54.840 0.074 0.000 0.760 47 L CB -1.389 40.702 42.059 0.053 0.000 0.910 47 L HN 0.180 nan 8.230 nan 0.000 0.437 48 A N -0.791 122.051 122.820 0.037 0.000 1.898 48 A HA -0.043 4.278 4.320 0.001 0.000 0.216 48 A C 2.380 180.012 177.584 0.080 0.000 1.181 48 A CA 1.449 53.510 52.037 0.041 0.000 0.620 48 A CB -1.200 17.808 19.000 0.013 0.000 0.819 48 A HN 0.420 nan 8.150 nan 0.000 0.442 49 G N -0.591 108.243 108.800 0.056 0.000 2.432 49 G HA2 0.056 4.017 3.960 0.001 0.000 0.219 49 G HA3 0.056 4.017 3.960 0.001 0.000 0.219 49 G C 1.545 176.569 174.900 0.207 0.000 1.135 49 G CA 1.158 46.315 45.100 0.094 0.000 0.767 49 G HN 0.808 nan 8.290 nan 0.000 0.550 50 A N -0.373 122.529 122.820 0.138 0.000 2.167 50 A HA 0.448 4.768 4.320 0.001 0.000 0.214 50 A C 1.956 179.462 177.584 -0.130 0.000 1.151 50 A CA 1.394 53.473 52.037 0.070 0.000 0.735 50 A CB -0.402 18.617 19.000 0.031 0.000 0.802 50 A HN 1.625 nan 8.150 nan 0.000 0.467 51 G N -1.355 107.415 108.800 -0.050 0.000 2.140 51 G HA2 -0.156 3.805 3.960 0.001 0.000 0.211 51 G HA3 -0.156 3.805 3.960 0.001 0.000 0.211 51 G C 0.063 174.834 174.900 -0.216 0.000 1.013 51 G CA -0.037 44.862 45.100 -0.335 0.000 0.705 51 G HN 0.719 nan 8.290 nan 0.000 0.508 52 V N 0.889 120.750 119.914 -0.088 0.000 2.529 52 V HA 0.397 4.518 4.120 0.001 0.000 0.292 52 V C 2.135 178.212 176.094 -0.029 0.000 1.028 52 V CA 1.191 63.456 62.300 -0.058 0.000 1.074 52 V CB 0.886 32.696 31.823 -0.021 0.000 0.958 52 V HN 0.651 nan 8.190 nan 0.000 0.481 53 G N 4.181 112.963 108.800 -0.031 0.000 2.476 53 G HA2 -0.133 3.828 3.960 0.001 0.000 0.218 53 G HA3 -0.133 3.828 3.960 0.001 0.000 0.218 53 G C 0.777 175.682 174.900 0.009 0.000 1.164 53 G CA 1.351 46.447 45.100 -0.006 0.000 0.768 53 G HN 0.782 nan 8.290 nan 0.000 0.560 54 T N -0.981 113.577 114.554 0.006 0.000 2.991 54 T HA 0.594 4.945 4.350 0.001 0.000 0.303 54 T C -1.215 173.493 174.700 0.013 0.000 1.015 54 T CA -0.820 61.287 62.100 0.012 0.000 1.007 54 T CB 1.278 70.153 68.868 0.013 0.000 1.034 54 T HN 0.007 nan 8.240 nan 0.000 0.446 55 L N 4.691 125.925 121.223 0.017 0.000 2.313 55 L HA 0.677 5.018 4.340 0.001 0.000 0.283 55 L C -0.584 176.298 176.870 0.020 0.000 1.013 55 L CA -1.213 53.639 54.840 0.019 0.000 0.816 55 L CB 2.098 44.170 42.059 0.021 0.000 1.236 55 L HN 0.474 nan 8.230 nan 0.000 0.419 56 V N 5.436 125.362 119.914 0.020 0.000 2.347 56 V HA 0.362 4.482 4.120 0.001 0.000 0.280 56 V C -0.003 176.105 176.094 0.024 0.000 1.021 56 V CA -0.402 61.910 62.300 0.020 0.000 0.847 56 V CB 1.556 33.389 31.823 0.018 0.000 0.990 56 V HN 0.498 nan 8.190 nan 0.000 0.444 57 L N 5.025 126.263 121.223 0.026 0.000 2.276 57 L HA 0.791 5.131 4.340 0.001 0.000 0.286 57 L C 0.351 177.239 176.870 0.032 0.000 1.024 57 L CA -0.296 54.564 54.840 0.033 0.000 0.826 57 L CB 1.342 43.426 42.059 0.042 0.000 1.211 57 L HN 0.675 nan 8.230 nan 0.000 0.422 58 A N 3.095 125.933 122.820 0.030 0.000 2.287 58 A HA 0.732 5.053 4.320 0.001 0.000 0.317 58 A C -0.915 176.686 177.584 0.029 0.000 1.220 58 A CA -0.339 51.713 52.037 0.024 0.000 0.835 58 A CB 0.920 19.931 19.000 0.018 0.000 1.180 58 A HN 0.704 nan 8.150 nan 0.000 0.500 59 D N 1.504 121.919 120.400 0.024 0.000 2.745 59 D HA 0.130 4.771 4.640 0.001 0.000 0.221 59 D C -1.568 174.736 176.300 0.007 0.000 1.237 59 D CA -0.160 53.854 54.000 0.024 0.000 0.781 59 D CB 1.870 42.695 40.800 0.043 0.000 1.575 59 D HN 0.550 nan 8.370 nan 0.000 0.482 60 D N 1.254 121.657 120.400 0.005 0.000 2.593 60 D HA 0.192 4.832 4.640 0.001 0.000 0.241 60 D C -0.465 175.830 176.300 -0.008 0.000 1.257 60 D CA -0.187 53.810 54.000 -0.004 0.000 0.828 60 D CB 0.428 41.228 40.800 0.001 0.000 1.049 60 D HN 0.124 nan 8.370 nan 0.000 0.490 61 D N 0.014 120.403 120.400 -0.018 0.000 2.384 61 D HA 0.351 4.991 4.640 0.001 0.000 0.250 61 D C -0.541 175.685 176.300 -0.124 0.000 1.029 61 D CA -0.362 53.623 54.000 -0.026 0.000 0.990 61 D CB 1.420 42.224 40.800 0.006 0.000 1.175 61 D HN -0.109 nan 8.370 nan 0.000 0.532 62 D N -0.348 119.922 120.400 -0.217 0.000 2.272 62 D HA 0.297 4.937 4.640 0.001 0.000 0.247 62 D C -0.394 175.473 176.300 -0.721 0.000 0.990 62 D CA -0.495 53.269 54.000 -0.392 0.000 0.931 62 D CB 1.717 42.328 40.800 -0.315 0.000 1.195 62 D HN -0.007 nan 8.370 nan 0.000 0.477 63 V N 2.242 121.769 119.914 -0.645 0.000 2.572 63 V HA 0.069 4.190 4.120 0.001 0.000 0.291 63 V C 0.150 175.891 176.094 -0.588 0.000 1.039 63 V CA 0.197 62.125 62.300 -0.621 0.000 1.055 63 V CB 0.267 31.742 31.823 -0.580 0.000 0.969 63 V HN 0.422 nan 8.190 nan 0.000 0.482 64 H N 3.860 122.887 119.070 -0.070 0.000 2.622 64 H HA 0.310 4.866 4.556 0.000 0.000 0.363 64 H C 0.588 175.916 175.328 -0.001 0.000 1.151 64 H CA -0.968 55.062 56.048 -0.031 0.000 1.184 64 H CB 2.138 31.889 29.762 -0.020 0.000 1.643 64 H HN 0.522 nan 8.280 nan 0.000 0.531 65 L N 2.641 123.939 121.223 0.124 0.000 2.021 65 L HA -0.252 4.088 4.340 0.001 0.000 0.215 65 L C 2.151 179.069 176.870 0.079 0.000 1.074 65 L CA 2.539 57.425 54.840 0.078 0.000 0.760 65 L CB -0.863 41.229 42.059 0.054 0.000 0.889 65 L HN 0.711 nan 8.230 nan 0.000 0.433 66 S N -1.599 114.150 115.700 0.081 0.000 2.500 66 S HA -0.154 4.316 4.470 0.001 0.000 0.239 66 S C 1.588 176.234 174.600 0.077 0.000 0.989 66 S CA 1.230 59.467 58.200 0.061 0.000 0.951 66 S CB -1.205 62.019 63.200 0.040 0.000 0.759 66 S HN 0.727 nan 8.310 nan 0.000 0.523 67 N N 1.352 120.119 118.700 0.113 0.000 2.300 67 N HA 0.158 4.898 4.740 0.001 0.000 0.179 67 N C 1.430 177.015 175.510 0.125 0.000 1.016 67 N CA 0.995 54.125 53.050 0.134 0.000 0.876 67 N CB -0.326 38.273 38.487 0.187 0.000 0.979 67 N HN 0.368 nan 8.380 nan 0.000 0.432 68 L N 1.222 122.512 121.223 0.112 0.000 2.353 68 L HA -0.156 4.184 4.340 0.001 0.000 0.220 68 L C 2.575 179.476 176.870 0.052 0.000 1.133 68 L CA 0.768 55.664 54.840 0.094 0.000 0.798 68 L CB -0.459 41.649 42.059 0.082 0.000 0.922 68 L HN 0.326 nan 8.230 nan 0.000 0.445 69 Q N 1.966 121.792 119.800 0.043 0.000 2.364 69 Q HA -0.169 4.171 4.340 0.001 0.000 0.207 69 Q C 1.692 177.700 176.000 0.013 0.000 0.970 69 Q CA 1.437 57.253 55.803 0.022 0.000 0.888 69 Q CB 0.303 29.050 28.738 0.015 0.000 0.951 69 Q HN 0.707 nan 8.270 nan 0.000 0.469 70 R N -1.729 118.782 120.500 0.019 0.000 2.580 70 R HA 0.194 4.534 4.340 0.001 0.000 0.285 70 R C -0.168 176.125 176.300 -0.013 0.000 0.947 70 R CA -0.201 55.901 56.100 0.004 0.000 1.102 70 R CB 0.127 30.429 30.300 0.003 0.000 1.696 70 R HN 0.008 nan 8.270 nan 0.000 0.506 71 Q N 2.519 122.315 119.800 -0.006 0.000 2.655 71 Q HA 0.265 4.606 4.340 0.001 0.000 0.228 71 Q C 1.003 176.873 176.000 -0.216 0.000 1.186 71 Q CA -0.296 55.443 55.803 -0.107 0.000 1.004 71 Q CB 1.254 30.022 28.738 0.051 0.000 1.242 71 Q HN 0.438 nan 8.270 nan 0.000 0.558 72 I N -1.583 118.871 120.570 -0.193 0.000 3.083 72 I HA -0.179 3.991 4.170 0.001 0.000 0.273 72 I C 1.349 177.329 176.117 -0.228 0.000 1.297 72 I CA 0.742 61.947 61.300 -0.159 0.000 1.452 72 I CB -0.027 37.916 38.000 -0.095 0.000 1.078 72 I HN 0.365 nan 8.210 nan 0.000 0.484 73 L N 0.316 121.270 121.223 -0.449 0.000 2.341 73 L HA 0.346 4.686 4.340 0.001 0.000 0.214 73 L C 0.545 177.250 176.870 -0.275 0.000 1.115 73 L CA 0.914 55.498 54.840 -0.426 0.000 0.820 73 L CB -0.305 41.409 42.059 -0.575 0.000 0.944 73 L HN 0.117 nan 8.230 nan 0.000 0.452 74 F N -0.658 119.282 119.950 -0.017 0.000 2.380 74 F HA 0.509 5.037 4.527 0.001 0.000 0.321 74 F C 0.902 176.692 175.800 -0.016 0.000 1.103 74 F CA -0.604 57.385 58.000 -0.020 0.000 1.067 74 F CB 1.079 40.065 39.000 -0.024 0.000 1.265 74 F HN -0.084 nan 8.300 nan 0.000 0.517 75 T N -3.659 111.017 114.554 0.205 0.000 2.887 75 T HA 0.235 4.585 4.350 0.001 0.000 0.292 75 T C 0.419 175.160 174.700 0.069 0.000 1.087 75 T CA -0.683 61.477 62.100 0.101 0.000 1.009 75 T CB 1.382 70.288 68.868 0.063 0.000 1.203 75 T HN 0.497 nan 8.240 nan 0.000 0.518 76 T N 0.961 115.542 114.554 0.045 0.000 2.803 76 T HA -0.111 4.240 4.350 0.001 0.000 0.269 76 T C 1.685 176.393 174.700 0.013 0.000 1.052 76 T CA 1.912 64.029 62.100 0.028 0.000 1.136 76 T CB -0.408 68.474 68.868 0.023 0.000 0.864 76 T HN 0.867 nan 8.240 nan 0.000 0.467 77 E N 0.973 121.181 120.200 0.013 0.000 2.478 77 E HA -0.112 4.238 4.350 0.001 0.000 0.198 77 E C 0.742 177.333 176.600 -0.014 0.000 1.046 77 E CA 0.781 57.181 56.400 0.001 0.000 0.870 77 E CB -0.073 29.630 29.700 0.004 0.000 0.818 77 E HN 0.392 nan 8.360 nan 0.000 0.527 78 D N 1.079 121.468 120.400 -0.019 0.000 2.349 78 D HA 0.126 4.767 4.640 0.001 0.000 0.215 78 D C 0.646 176.874 176.300 -0.120 0.000 1.016 78 D CA 0.013 53.972 54.000 -0.068 0.000 0.870 78 D CB 0.171 40.926 40.800 -0.076 0.000 0.917 78 D HN 0.243 nan 8.370 nan 0.000 0.524 79 I N 2.269 122.791 120.570 -0.081 0.000 2.826 79 I HA -0.183 3.987 4.170 0.001 0.000 0.295 79 I C 0.615 176.676 176.117 -0.094 0.000 1.213 79 I CA 0.826 62.073 61.300 -0.089 0.000 1.436 79 I CB 0.302 38.286 38.000 -0.027 0.000 1.348 79 I HN -0.044 nan 8.210 nan 0.000 0.570 80 D N 2.788 123.105 120.400 -0.139 0.000 2.876 80 D HA -0.161 4.479 4.640 0.001 0.000 0.196 80 D C 0.196 176.417 176.300 -0.132 0.000 1.014 80 D CA 0.892 54.826 54.000 -0.110 0.000 1.012 80 D CB -0.560 40.217 40.800 -0.038 0.000 1.080 80 D HN 0.580 nan 8.370 nan 0.000 0.438 81 R N 0.337 120.731 120.500 -0.176 0.000 2.573 81 R HA 0.516 4.857 4.340 0.001 0.000 0.272 81 R C -2.532 173.642 176.300 -0.210 0.000 1.009 81 R CA -1.645 54.361 56.100 -0.157 0.000 1.059 81 R CB 0.708 30.927 30.300 -0.134 0.000 1.112 81 R HN -0.141 nan 8.270 nan 0.000 0.517 82 P HA 0.016 nan 4.420 nan 0.000 0.267 82 P C -0.220 176.966 177.300 -0.191 0.000 1.209 82 P CA 0.132 63.143 63.100 -0.149 0.000 0.763 82 P CB 0.552 32.201 31.700 -0.084 0.000 0.816 83 K N 1.868 122.126 120.400 -0.237 0.000 2.063 83 K HA -0.164 4.156 4.320 0.001 0.000 0.208 83 K C 2.009 178.585 176.600 -0.041 0.000 1.048 83 K CA 2.211 58.339 56.287 -0.265 0.000 0.928 83 K CB -0.468 31.929 32.500 -0.172 0.000 0.713 83 K HN 0.551 nan 8.250 nan 0.000 0.442 84 S N 0.940 116.633 115.700 -0.011 0.000 2.399 84 S HA -0.250 4.221 4.470 0.001 0.000 0.231 84 S C 2.163 176.778 174.600 0.025 0.000 1.022 84 S CA 1.324 59.541 58.200 0.030 0.000 0.983 84 S CB -0.205 63.005 63.200 0.016 0.000 0.803 84 S HN 0.392 nan 8.310 nan 0.000 0.480 85 Q N 0.785 120.580 119.800 -0.008 0.000 2.083 85 Q HA -0.031 4.309 4.340 0.001 0.000 0.198 85 Q C 2.069 178.073 176.000 0.008 0.000 0.969 85 Q CA 1.479 57.278 55.803 -0.006 0.000 0.838 85 Q CB -0.233 28.490 28.738 -0.026 0.000 0.900 85 Q HN 0.488 nan 8.270 nan 0.000 0.436 86 V N 0.862 120.771 119.914 -0.010 0.000 2.407 86 V HA -0.226 3.894 4.120 0.001 0.000 0.248 86 V C 2.324 178.500 176.094 0.136 0.000 1.055 86 V CA 1.884 64.201 62.300 0.028 0.000 1.049 86 V CB -0.471 31.310 31.823 -0.069 0.000 0.662 86 V HN 0.351 nan 8.190 nan 0.000 0.455 87 S N -0.689 115.129 115.700 0.197 0.000 2.356 87 S HA -0.297 4.173 4.470 0.001 0.000 0.223 87 S C 1.998 176.653 174.600 0.092 0.000 1.032 87 S CA 1.868 60.188 58.200 0.199 0.000 1.005 87 S CB -0.357 62.961 63.200 0.197 0.000 0.867 87 S HN 0.701 nan 8.310 nan 0.000 0.449 88 Q N 0.906 120.746 119.800 0.066 0.000 2.096 88 Q HA -0.217 4.123 4.340 0.001 0.000 0.204 88 Q C 2.389 178.409 176.000 0.033 0.000 0.982 88 Q CA 1.438 57.265 55.803 0.040 0.000 0.850 88 Q CB -0.186 28.570 28.738 0.029 0.000 0.901 88 Q HN 0.581 nan 8.270 nan 0.000 0.422 89 Q N -0.143 119.678 119.800 0.036 0.000 2.016 89 Q HA -0.189 4.151 4.340 0.001 0.000 0.200 89 Q C 1.961 177.977 176.000 0.027 0.000 0.978 89 Q CA 1.182 57.002 55.803 0.027 0.000 0.833 89 Q CB -0.009 28.744 28.738 0.025 0.000 0.895 89 Q HN 0.346 nan 8.270 nan 0.000 0.427 90 R N 0.552 121.077 120.500 0.042 0.000 2.081 90 R HA -0.052 4.289 4.340 0.001 0.000 0.235 90 R C 2.506 178.810 176.300 0.006 0.000 1.131 90 R CA 0.889 57.005 56.100 0.028 0.000 0.960 90 R CB -1.124 29.202 30.300 0.043 0.000 0.856 90 R HN 0.353 nan 8.270 nan 0.000 0.436 91 L N 0.626 121.855 121.223 0.009 0.000 2.141 91 L HA -0.107 4.233 4.340 0.001 0.000 0.209 91 L C 2.264 179.135 176.870 0.002 0.000 1.094 91 L CA 1.334 56.172 54.840 -0.003 0.000 0.763 91 L CB -0.703 41.358 42.059 0.003 0.000 0.908 91 L HN 0.171 nan 8.230 nan 0.000 0.437 92 T N -0.876 113.683 114.554 0.009 0.000 2.788 92 T HA -0.224 4.127 4.350 0.001 0.000 0.268 92 T C 1.904 176.605 174.700 0.002 0.000 1.044 92 T CA 1.260 63.365 62.100 0.009 0.000 1.139 92 T CB -0.114 68.761 68.868 0.011 0.000 0.867 92 T HN 0.397 nan 8.240 nan 0.000 0.454 93 Q N 0.023 119.822 119.800 -0.002 0.000 2.124 93 Q HA -0.033 4.307 4.340 0.001 0.000 0.202 93 Q C 2.299 178.289 176.000 -0.016 0.000 0.977 93 Q CA 0.981 56.780 55.803 -0.008 0.000 0.850 93 Q CB -0.269 28.465 28.738 -0.007 0.000 0.901 93 Q HN 0.334 nan 8.270 nan 0.000 0.429 94 L N 0.494 121.704 121.223 -0.021 0.000 2.027 94 L HA -0.013 4.327 4.340 0.001 0.000 0.206 94 L C 0.268 177.124 176.870 -0.024 0.000 1.074 94 L CA 1.520 56.342 54.840 -0.031 0.000 0.745 94 L CB 0.142 42.175 42.059 -0.043 0.000 0.898 94 L HN 0.063 nan 8.230 nan 0.000 0.433 95 N N -0.770 117.925 118.700 -0.007 0.000 2.607 95 N HA 0.280 5.021 4.740 0.001 0.000 0.271 95 N C -2.428 173.091 175.510 0.015 0.000 1.142 95 N CA -1.604 51.450 53.050 0.007 0.000 0.810 95 N CB 1.538 40.052 38.487 0.044 0.000 1.306 95 N HN 0.028 nan 8.380 nan 0.000 0.536 96 P HA 0.199 nan 4.420 nan 0.000 0.249 96 P C -0.273 177.039 177.300 0.021 0.000 1.229 96 P CA 0.357 63.464 63.100 0.011 0.000 0.788 96 P CB 0.680 32.382 31.700 0.002 0.000 1.072 97 D N 0.247 120.667 120.400 0.033 0.000 2.340 97 D HA 0.146 4.786 4.640 0.001 0.000 0.217 97 D C 1.210 177.551 176.300 0.070 0.000 1.081 97 D CA 0.160 54.189 54.000 0.049 0.000 0.842 97 D CB 0.667 41.497 40.800 0.051 0.000 0.934 97 D HN 0.372 nan 8.370 nan 0.000 0.511 98 I N -2.088 118.521 120.570 0.065 0.000 3.237 98 I HA 0.518 4.689 4.170 0.001 0.000 0.308 98 I C -0.284 175.856 176.117 0.039 0.000 1.093 98 I CA -1.309 60.027 61.300 0.060 0.000 1.001 98 I CB 1.400 39.440 38.000 0.067 0.000 1.245 98 I HN -0.431 nan 8.210 nan 0.000 0.485 99 Q N 2.195 122.014 119.800 0.031 0.000 2.303 99 Q HA 0.571 4.911 4.340 0.001 0.000 0.257 99 Q C -1.776 174.237 176.000 0.022 0.000 0.941 99 Q CA -0.122 55.696 55.803 0.024 0.000 0.931 99 Q CB 1.165 29.915 28.738 0.020 0.000 1.215 99 Q HN 0.693 nan 8.270 nan 0.000 0.437 100 L N 4.088 125.324 121.223 0.021 0.000 2.316 100 L HA 0.530 4.870 4.340 0.001 0.000 0.280 100 L C -0.580 176.301 176.870 0.019 0.000 1.006 100 L CA -0.601 54.252 54.840 0.021 0.000 0.836 100 L CB 1.942 44.014 42.059 0.022 0.000 1.221 100 L HN 0.612 nan 8.230 nan 0.000 0.418 101 T N 2.365 116.931 114.554 0.019 0.000 2.779 101 T HA 0.637 4.987 4.350 0.001 0.000 0.280 101 T C -0.044 174.667 174.700 0.018 0.000 0.987 101 T CA -0.473 61.637 62.100 0.017 0.000 0.966 101 T CB 1.759 70.636 68.868 0.015 0.000 0.933 101 T HN 0.603 nan 8.240 nan 0.000 0.442 102 A N 3.889 126.719 122.820 0.017 0.000 2.292 102 A HA 0.769 5.089 4.320 0.001 0.000 0.319 102 A C -0.514 177.077 177.584 0.013 0.000 1.206 102 A CA -0.690 51.357 52.037 0.018 0.000 0.835 102 A CB 0.346 19.356 19.000 0.016 0.000 1.164 102 A HN 0.861 nan 8.150 nan 0.000 0.505 103 L N 2.716 123.948 121.223 0.014 0.000 2.318 103 L HA 0.360 4.700 4.340 0.001 0.000 0.277 103 L C 0.336 177.210 176.870 0.007 0.000 1.008 103 L CA -0.148 54.698 54.840 0.010 0.000 0.846 103 L CB 1.538 43.603 42.059 0.011 0.000 1.220 103 L HN 0.861 nan 8.230 nan 0.000 0.423 104 Q N 5.983 125.784 119.800 0.002 0.000 2.678 104 Q HA 0.226 4.566 4.340 0.001 0.000 0.222 104 Q C -0.720 175.279 176.000 -0.003 0.000 1.281 104 Q CA -0.040 55.761 55.803 -0.004 0.000 0.994 104 Q CB 0.399 29.131 28.738 -0.011 0.000 1.452 104 Q HN 0.712 nan 8.270 nan 0.000 0.570 105 Q N 1.316 121.116 119.800 0.000 0.000 2.943 105 Q HA 0.242 4.582 4.340 0.001 0.000 0.305 105 Q C -1.613 174.389 176.000 0.003 0.000 0.873 105 Q CA -1.090 54.713 55.803 0.001 0.000 0.773 105 Q CB 0.688 29.426 28.738 0.001 0.000 1.501 105 Q HN 0.337 nan 8.270 nan 0.000 0.442 106 R N 1.495 121.996 120.500 0.002 0.000 2.230 106 R HA 0.429 4.769 4.340 0.001 0.000 0.337 106 R C -0.707 175.593 176.300 0.000 0.000 1.063 106 R CA -0.320 55.781 56.100 0.002 0.000 0.935 106 R CB 0.321 30.622 30.300 0.001 0.000 1.121 106 R HN 0.633 nan 8.270 nan 0.000 0.486 107 L N 4.246 125.470 121.223 0.001 0.000 2.562 107 L HA 0.110 4.450 4.340 0.001 0.000 0.271 107 L C 0.255 177.123 176.870 -0.003 0.000 1.167 107 L CA 0.811 55.652 54.840 0.000 0.000 0.917 107 L CB 0.853 42.913 42.059 0.002 0.000 1.187 107 L HN 0.754 nan 8.230 nan 0.000 0.482 108 T N 1.753 116.305 114.554 -0.003 0.000 2.739 108 T HA 0.599 4.950 4.350 0.001 0.000 0.303 108 T C 0.318 175.016 174.700 -0.003 0.000 1.389 108 T CA 0.408 62.505 62.100 -0.005 0.000 1.001 108 T CB 1.386 70.251 68.868 -0.005 0.000 1.436 108 T HN 0.899 nan 8.240 nan 0.000 0.500 109 G N 1.938 110.735 108.800 -0.005 0.000 2.634 109 G HA2 -0.316 3.644 3.960 0.001 0.000 0.309 109 G HA3 -0.316 3.644 3.960 0.001 0.000 0.309 109 G C 0.739 175.638 174.900 -0.002 0.000 1.265 109 G CA 1.321 46.419 45.100 -0.003 0.000 0.998 109 G HN 0.948 nan 8.290 nan 0.000 0.551 110 E N 0.424 120.624 120.200 -0.000 0.000 2.077 110 E HA 0.040 4.391 4.350 0.001 0.000 0.193 110 E C 2.968 179.570 176.600 0.003 0.000 0.989 110 E CA 1.582 57.983 56.400 0.002 0.000 0.800 110 E CB -0.306 29.395 29.700 0.002 0.000 0.746 110 E HN 0.789 nan 8.360 nan 0.000 0.452 111 A N 1.513 124.335 122.820 0.003 0.000 1.933 111 A HA -0.149 4.172 4.320 0.001 0.000 0.218 111 A C 2.210 179.797 177.584 0.004 0.000 1.175 111 A CA 1.092 53.131 52.037 0.004 0.000 0.628 111 A CB -0.502 18.500 19.000 0.003 0.000 0.814 111 A HN 0.233 nan 8.150 nan 0.000 0.444 112 L N -0.140 121.084 121.223 0.002 0.000 2.017 112 L HA -0.107 4.234 4.340 0.001 0.000 0.208 112 L C 2.168 179.040 176.870 0.005 0.000 1.073 112 L CA 2.285 57.127 54.840 0.002 0.000 0.745 112 L CB -0.642 41.415 42.059 -0.003 0.000 0.894 112 L HN 0.332 nan 8.230 nan 0.000 0.432 113 K N -0.592 119.811 120.400 0.004 0.000 2.103 113 K HA -0.240 4.080 4.320 0.001 0.000 0.207 113 K C 1.870 178.477 176.600 0.012 0.000 1.048 113 K CA 1.765 58.056 56.287 0.007 0.000 0.930 113 K CB -0.303 32.200 32.500 0.005 0.000 0.716 113 K HN 0.462 nan 8.250 nan 0.000 0.444 114 D N 0.148 120.554 120.400 0.010 0.000 2.178 114 D HA -0.089 4.551 4.640 0.001 0.000 0.202 114 D C 1.673 177.981 176.300 0.014 0.000 0.974 114 D CA 1.125 55.132 54.000 0.012 0.000 0.841 114 D CB 0.126 40.932 40.800 0.010 0.000 0.953 114 D HN 0.202 nan 8.370 nan 0.000 0.478 115 A N -0.295 122.533 122.820 0.013 0.000 1.929 115 A HA -0.017 4.303 4.320 0.001 0.000 0.216 115 A C 2.403 179.999 177.584 0.020 0.000 1.176 115 A CA 1.084 53.130 52.037 0.015 0.000 0.628 115 A CB -0.608 18.399 19.000 0.013 0.000 0.816 115 A HN 0.198 nan 8.150 nan 0.000 0.444 116 V N -0.026 119.901 119.914 0.021 0.000 2.427 116 V HA -0.215 3.906 4.120 0.001 0.000 0.248 116 V C 3.022 179.137 176.094 0.035 0.000 1.051 116 V CA 1.720 64.038 62.300 0.030 0.000 1.048 116 V CB -1.108 30.733 31.823 0.030 0.000 0.666 116 V HN 0.602 nan 8.190 nan 0.000 0.456 117 A N 0.357 123.195 122.820 0.029 0.000 1.865 117 A HA -0.246 4.074 4.320 0.001 0.000 0.217 117 A C 2.344 179.944 177.584 0.027 0.000 1.191 117 A CA 1.965 54.020 52.037 0.030 0.000 0.623 117 A CB -0.506 18.508 19.000 0.023 0.000 0.826 117 A HN 0.512 nan 8.150 nan 0.000 0.444 118 R N -0.283 120.230 120.500 0.022 0.000 2.189 118 R HA 0.155 4.495 4.340 0.001 0.000 0.223 118 R C 0.973 177.285 176.300 0.020 0.000 1.092 118 R CA 0.387 56.498 56.100 0.019 0.000 0.989 118 R CB -0.417 29.893 30.300 0.016 0.000 0.876 118 R HN 0.489 nan 8.270 nan 0.000 0.457 119 A N 1.049 123.883 122.820 0.024 0.000 2.371 119 A HA 0.064 4.385 4.320 0.001 0.000 0.257 119 A C 0.190 177.789 177.584 0.025 0.000 1.089 119 A CA -0.432 51.619 52.037 0.024 0.000 0.794 119 A CB 0.482 19.499 19.000 0.029 0.000 1.029 119 A HN 0.069 nan 8.150 nan 0.000 0.488 120 D N 0.012 120.423 120.400 0.018 0.000 2.271 120 D HA 0.136 4.777 4.640 0.001 0.000 0.206 120 D C -0.017 176.294 176.300 0.019 0.000 0.967 120 D CA 1.295 55.303 54.000 0.014 0.000 0.867 120 D CB 0.439 41.240 40.800 0.003 0.000 0.960 120 D HN 0.229 nan 8.370 nan 0.000 0.509 121 V N 0.590 120.518 119.914 0.024 0.000 3.048 121 V HA 0.286 4.406 4.120 0.001 0.000 0.303 121 V C -0.527 175.591 176.094 0.040 0.000 1.214 121 V CA -0.875 61.444 62.300 0.033 0.000 0.984 121 V CB 3.118 34.953 31.823 0.020 0.000 1.054 121 V HN -0.307 nan 8.190 nan 0.000 0.430 122 V N 4.306 124.253 119.914 0.054 0.000 2.555 122 V HA 0.559 4.679 4.120 0.001 0.000 0.302 122 V C -0.944 175.180 176.094 0.049 0.000 1.038 122 V CA -0.639 61.690 62.300 0.049 0.000 0.887 122 V CB 1.791 33.646 31.823 0.054 0.000 0.991 122 V HN 0.586 nan 8.190 nan 0.000 0.434 123 L N 3.957 125.203 121.223 0.039 0.000 2.280 123 L HA 0.487 4.827 4.340 0.001 0.000 0.287 123 L C -0.216 176.672 176.870 0.030 0.000 1.023 123 L CA -0.115 54.748 54.840 0.039 0.000 0.819 123 L CB 1.328 43.410 42.059 0.037 0.000 1.212 123 L HN 0.665 nan 8.230 nan 0.000 0.420 124 D N 2.785 123.201 120.400 0.027 0.000 2.380 124 D HA 0.176 4.817 4.640 0.001 0.000 0.230 124 D C -0.359 175.949 176.300 0.014 0.000 1.154 124 D CA -0.174 53.827 54.000 0.002 0.000 0.859 124 D CB 0.639 41.422 40.800 -0.030 0.000 1.045 124 D HN 0.499 nan 8.370 nan 0.000 0.495 125 C N 3.991 123.299 119.300 0.015 0.000 2.660 125 C HA 0.294 4.754 4.460 0.001 0.000 0.265 125 C C 0.924 175.925 174.990 0.018 0.000 1.573 125 C CA -0.435 58.598 59.018 0.025 0.000 1.751 125 C CB -1.551 26.209 27.740 0.033 0.000 3.033 125 C HN 0.704 nan 8.230 nan 0.000 0.511 126 T N -2.036 112.519 114.554 0.001 0.000 2.852 126 T HA 0.466 4.817 4.350 0.001 0.000 0.281 126 T C 0.188 174.887 174.700 -0.003 0.000 0.993 126 T CA 0.051 62.149 62.100 -0.003 0.000 0.933 126 T CB 1.117 69.972 68.868 -0.022 0.000 1.187 126 T HN 0.339 nan 8.240 nan 0.000 0.559 127 D N -0.999 119.398 120.400 -0.005 0.000 2.740 127 D HA 0.206 4.846 4.640 0.001 0.000 0.301 127 D C -0.493 175.799 176.300 -0.014 0.000 1.408 127 D CA -0.701 53.296 54.000 -0.004 0.000 0.808 127 D CB -1.029 39.774 40.800 0.006 0.000 1.128 127 D HN 0.801 nan 8.370 nan 0.000 0.465 128 N N -1.882 116.804 118.700 -0.023 0.000 2.636 128 N HA 0.199 4.939 4.740 0.001 0.000 0.261 128 N C 0.282 175.776 175.510 -0.028 0.000 1.195 128 N CA -0.796 52.240 53.050 -0.024 0.000 0.902 128 N CB 1.042 39.519 38.487 -0.017 0.000 1.627 128 N HN -0.198 nan 8.380 nan 0.000 0.491 129 M N 0.628 120.219 119.600 -0.015 0.000 2.159 129 M HA -0.109 4.372 4.480 0.001 0.000 0.263 129 M C 2.027 178.335 176.300 0.013 0.000 1.063 129 M CA 2.169 57.480 55.300 0.018 0.000 1.110 129 M CB -0.554 32.069 32.600 0.039 0.000 1.374 129 M HN 0.841 nan 8.290 nan 0.000 0.411 130 A N 0.331 123.153 122.820 0.003 0.000 1.865 130 A HA -0.176 4.144 4.320 0.001 0.000 0.217 130 A C 2.211 179.783 177.584 -0.020 0.000 1.191 130 A CA 2.452 54.490 52.037 0.002 0.000 0.623 130 A CB -1.258 17.742 19.000 -0.001 0.000 0.826 130 A HN 0.467 nan 8.150 nan 0.000 0.444 131 T N -0.284 114.250 114.554 -0.034 0.000 2.746 131 T HA -0.149 4.201 4.350 0.001 0.000 0.267 131 T C 2.035 176.677 174.700 -0.096 0.000 1.039 131 T CA 1.590 63.660 62.100 -0.050 0.000 1.142 131 T CB -0.268 68.575 68.868 -0.041 0.000 0.866 131 T HN 0.526 nan 8.240 nan 0.000 0.444 132 R N 0.822 121.230 120.500 -0.153 0.000 2.091 132 R HA -0.060 4.280 4.340 0.001 0.000 0.238 132 R C 2.805 178.898 176.300 -0.346 0.000 1.136 132 R CA 1.064 56.964 56.100 -0.334 0.000 0.959 132 R CB -0.195 29.786 30.300 -0.533 0.000 0.856 132 R HN 0.394 nan 8.270 nan 0.000 0.437 133 Q N 0.445 120.154 119.800 -0.152 0.000 2.119 133 Q HA -0.185 4.156 4.340 0.001 0.000 0.201 133 Q C 1.901 177.879 176.000 -0.037 0.000 0.972 133 Q CA 1.270 57.065 55.803 -0.014 0.000 0.847 133 Q CB -0.073 28.712 28.738 0.080 0.000 0.903 133 Q HN 0.494 nan 8.270 nan 0.000 0.433 134 E N 0.482 120.654 120.200 -0.046 0.000 2.072 134 E HA -0.125 4.225 4.350 0.001 0.000 0.191 134 E C 2.078 178.647 176.600 -0.052 0.000 0.985 134 E CA 0.481 56.858 56.400 -0.038 0.000 0.801 134 E CB 0.014 29.697 29.700 -0.029 0.000 0.750 134 E HN 0.285 nan 8.360 nan 0.000 0.452 135 I N 1.308 121.835 120.570 -0.072 0.000 2.226 135 I HA -0.278 3.892 4.170 0.001 0.000 0.245 135 I C 2.435 178.511 176.117 -0.069 0.000 1.100 135 I CA 1.297 62.559 61.300 -0.064 0.000 1.374 135 I CB -0.373 37.582 38.000 -0.075 0.000 1.057 135 I HN 0.189 nan 8.210 nan 0.000 0.413 136 N N 1.245 119.886 118.700 -0.099 0.000 2.104 136 N HA -0.191 4.549 4.740 0.001 0.000 0.190 136 N C 1.828 177.267 175.510 -0.118 0.000 1.024 136 N CA 1.717 54.716 53.050 -0.085 0.000 0.853 136 N CB -0.097 38.372 38.487 -0.030 0.000 1.008 136 N HN 0.322 nan 8.380 nan 0.000 0.424 137 A N 0.188 122.956 122.820 -0.086 0.000 1.902 137 A HA 0.048 4.368 4.320 0.001 0.000 0.217 137 A C 2.361 179.890 177.584 -0.092 0.000 1.181 137 A CA 1.869 53.850 52.037 -0.094 0.000 0.623 137 A CB -1.279 17.689 19.000 -0.054 0.000 0.818 137 A HN 0.486 nan 8.150 nan 0.000 0.443 138 A N -1.058 121.726 122.820 -0.060 0.000 1.898 138 A HA -0.136 4.185 4.320 0.001 0.000 0.216 138 A C 2.309 179.879 177.584 -0.023 0.000 1.181 138 A CA 1.598 53.615 52.037 -0.034 0.000 0.620 138 A CB -1.246 17.744 19.000 -0.016 0.000 0.819 138 A HN 0.593 nan 8.150 nan 0.000 0.442 139 C N -1.159 118.125 119.300 -0.026 0.000 2.432 139 C HA -0.070 4.391 4.460 0.001 0.000 0.277 139 C C 2.757 177.758 174.990 0.018 0.000 1.249 139 C CA 1.118 60.163 59.018 0.043 0.000 1.725 139 C CB -1.235 26.561 27.740 0.094 0.000 2.028 139 C HN 0.461 nan 8.230 nan 0.000 0.477 140 V N 1.431 121.157 119.914 -0.313 0.000 2.295 140 V HA -0.205 3.916 4.120 0.001 0.000 0.246 140 V C 2.729 178.746 176.094 -0.128 0.000 1.049 140 V CA 2.239 64.192 62.300 -0.579 0.000 1.024 140 V CB -1.350 29.939 31.823 -0.891 0.000 0.648 140 V HN 0.595 nan 8.190 nan 0.000 0.447 141 A N -0.382 122.379 122.820 -0.097 0.000 1.908 141 A HA -0.129 4.191 4.320 0.001 0.000 0.218 141 A C 2.056 179.663 177.584 0.039 0.000 1.181 141 A CA 1.710 53.733 52.037 -0.023 0.000 0.627 141 A CB -0.501 18.482 19.000 -0.029 0.000 0.818 141 A HN 0.527 nan 8.150 nan 0.000 0.445 142 L N -0.562 120.696 121.223 0.058 0.000 2.611 142 L HA 0.106 4.446 4.340 0.001 0.000 0.229 142 L C 0.670 177.625 176.870 0.141 0.000 1.137 142 L CA -0.032 54.858 54.840 0.083 0.000 0.901 142 L CB -0.506 41.590 42.059 0.062 0.000 1.098 142 L HN 0.557 nan 8.230 nan 0.000 0.456 143 N N 1.198 120.040 118.700 0.236 0.000 2.725 143 N HA -0.155 4.586 4.740 0.001 0.000 0.251 143 N C -0.585 175.081 175.510 0.260 0.000 1.031 143 N CA 0.584 53.840 53.050 0.344 0.000 0.720 143 N CB -0.296 38.315 38.487 0.206 0.000 0.930 143 N HN 0.207 nan 8.380 nan 0.000 0.543 144 T N 1.306 116.047 114.554 0.312 0.000 2.807 144 T HA 0.439 4.789 4.350 0.001 0.000 0.279 144 T C -2.466 172.392 174.700 0.264 0.000 0.993 144 T CA -0.968 61.249 62.100 0.195 0.000 0.970 144 T CB 2.173 71.124 68.868 0.138 0.000 0.950 144 T HN 0.024 nan 8.240 nan 0.000 0.441 145 P HA 0.281 nan 4.420 nan 0.000 0.269 145 P C -1.075 176.326 177.300 0.168 0.000 1.209 145 P CA -0.632 62.515 63.100 0.078 0.000 0.776 145 P CB 0.457 32.141 31.700 -0.027 0.000 0.876 146 L N 3.992 125.348 121.223 0.222 0.000 2.381 146 L HA 0.526 4.866 4.340 0.001 0.000 0.274 146 L C -1.227 175.729 176.870 0.144 0.000 0.988 146 L CA -0.407 54.542 54.840 0.182 0.000 0.824 146 L CB 1.102 43.293 42.059 0.220 0.000 1.263 146 L HN 0.232 nan 8.230 nan 0.000 0.410 147 I N 4.274 124.904 120.570 0.101 0.000 2.354 147 I HA 0.358 4.528 4.170 0.001 0.000 0.286 147 I C -0.154 176.020 176.117 0.094 0.000 1.007 147 I CA -0.260 61.094 61.300 0.091 0.000 1.167 147 I CB 1.710 39.747 38.000 0.062 0.000 1.320 147 I HN 0.612 nan 8.210 nan 0.000 0.458 148 T N 5.291 119.920 114.554 0.125 0.000 2.829 148 T HA 0.858 5.208 4.350 0.001 0.000 0.280 148 T C -0.765 174.030 174.700 0.158 0.000 0.999 148 T CA -0.354 61.824 62.100 0.130 0.000 0.983 148 T CB 1.302 70.265 68.868 0.158 0.000 0.968 148 T HN 0.707 nan 8.240 nan 0.000 0.446 149 A N 2.822 125.723 122.820 0.135 0.000 2.566 149 A HA 0.948 5.268 4.320 0.001 0.000 0.292 149 A C -0.546 177.114 177.584 0.126 0.000 1.112 149 A CA -0.597 51.528 52.037 0.146 0.000 0.707 149 A CB 1.630 20.705 19.000 0.125 0.000 1.302 149 A HN 1.397 nan 8.150 nan 0.000 0.409 150 S N -0.920 114.856 115.700 0.127 0.000 2.596 150 S HA 0.950 5.420 4.470 0.001 0.000 0.270 150 S C -0.705 173.943 174.600 0.080 0.000 1.155 150 S CA -0.132 58.122 58.200 0.091 0.000 0.827 150 S CB 1.395 64.648 63.200 0.087 0.000 1.130 150 S HN 2.573 nan 8.310 nan 0.000 0.467 151 A N 0.128 122.976 122.820 0.047 0.000 2.594 151 A HA 0.888 5.209 4.320 0.001 0.000 0.296 151 A C -1.390 176.193 177.584 -0.003 0.000 1.061 151 A CA -0.642 51.413 52.037 0.030 0.000 0.689 151 A CB 1.474 20.498 19.000 0.039 0.000 1.280 151 A HN 2.030 nan 8.150 nan 0.000 0.406 152 V N 1.469 121.369 119.914 -0.023 0.000 2.950 152 V HA 0.658 4.778 4.120 0.001 0.000 0.295 152 V C 0.797 176.854 176.094 -0.062 0.000 1.297 152 V CA 1.161 63.436 62.300 -0.042 0.000 0.962 152 V CB 1.499 33.302 31.823 -0.033 0.000 1.081 152 V HN 2.990 nan 8.190 nan 0.000 0.432 153 G N 5.734 114.476 108.800 -0.098 0.000 2.629 153 G HA2 -0.345 3.615 3.960 0.001 0.000 0.313 153 G HA3 -0.345 3.615 3.960 0.001 0.000 0.313 153 G C 0.209 174.935 174.900 -0.291 0.000 1.217 153 G CA 1.361 46.379 45.100 -0.137 0.000 0.994 153 G HN 1.162 nan 8.290 nan 0.000 0.549 154 F N 3.356 123.249 119.950 -0.096 0.000 2.653 154 F HA 0.495 5.023 4.527 0.001 0.000 0.304 154 F C 1.623 177.276 175.800 -0.244 0.000 1.092 154 F CA 0.430 58.336 58.000 -0.157 0.000 1.279 154 F CB 0.874 39.762 39.000 -0.185 0.000 1.044 154 F HN 0.604 nan 8.300 nan 0.000 0.564 155 G N -0.314 108.458 108.800 -0.047 0.000 2.417 155 G HA2 0.584 4.545 3.960 0.001 0.000 0.334 155 G HA3 0.584 4.545 3.960 0.001 0.000 0.334 155 G C -0.623 174.264 174.900 -0.021 0.000 1.150 155 G CA -0.632 44.414 45.100 -0.090 0.000 0.923 155 G HN 0.217 nan 8.290 nan 0.000 0.485 156 G N -0.502 108.305 108.800 0.011 0.000 2.659 156 G HA2 0.647 4.607 3.960 0.001 0.000 0.296 156 G HA3 0.647 4.607 3.960 0.001 0.000 0.296 156 G C -1.223 173.747 174.900 0.116 0.000 1.369 156 G CA -0.614 44.544 45.100 0.096 0.000 0.937 156 G HN 0.630 nan 8.290 nan 0.000 0.485 157 Q N 0.098 119.993 119.800 0.159 0.000 2.359 157 Q HA 0.643 4.983 4.340 0.001 0.000 0.274 157 Q C -1.549 174.589 176.000 0.229 0.000 1.074 157 Q CA -0.931 54.995 55.803 0.206 0.000 0.810 157 Q CB 3.328 32.198 28.738 0.220 0.000 1.342 157 Q HN 0.460 nan 8.270 nan 0.000 0.427 158 L N 2.810 124.182 121.223 0.250 0.000 2.472 158 L HA 0.695 5.035 4.340 0.001 0.000 0.260 158 L C -2.004 174.981 176.870 0.192 0.000 0.963 158 L CA -0.531 54.440 54.840 0.219 0.000 0.829 158 L CB 2.183 44.375 42.059 0.221 0.000 1.348 158 L HN 0.878 nan 8.230 nan 0.000 0.408 159 M N 4.504 124.209 119.600 0.176 0.000 2.470 159 M HA 0.539 5.019 4.480 0.001 0.000 0.285 159 M C -1.209 175.170 176.300 0.132 0.000 1.213 159 M CA -0.904 54.484 55.300 0.148 0.000 0.901 159 M CB 2.425 35.124 32.600 0.166 0.000 1.718 159 M HN 0.190 nan 8.290 nan 0.000 0.469 160 V N 3.811 123.784 119.914 0.098 0.000 2.347 160 V HA 0.501 4.621 4.120 0.001 0.000 0.280 160 V C -0.607 175.545 176.094 0.098 0.000 1.021 160 V CA -0.475 61.873 62.300 0.081 0.000 0.847 160 V CB 1.404 33.248 31.823 0.034 0.000 0.990 160 V HN 0.662 nan 8.190 nan 0.000 0.444 161 L N 4.764 126.080 121.223 0.155 0.000 2.280 161 L HA 0.655 4.995 4.340 0.001 0.000 0.287 161 L C 0.087 177.009 176.870 0.085 0.000 1.023 161 L CA 0.032 55.018 54.840 0.244 0.000 0.819 161 L CB 1.764 44.096 42.059 0.457 0.000 1.212 161 L HN 0.597 nan 8.230 nan 0.000 0.420 162 T N 3.502 117.920 114.554 -0.226 0.000 2.900 162 T HA 0.537 4.887 4.350 0.001 0.000 0.295 162 T C -2.680 171.291 174.700 -1.215 0.000 1.044 162 T CA -1.858 59.864 62.100 -0.631 0.000 0.995 162 T CB 2.125 70.807 68.868 -0.310 0.000 1.072 162 T HN 0.155 nan 8.240 nan 0.000 0.473 163 P HA 0.170 nan 4.420 nan 0.000 0.267 163 P C -2.074 174.843 177.300 -0.638 0.000 1.200 163 P CA -0.899 61.402 63.100 -1.331 0.000 0.772 163 P CB 0.159 31.485 31.700 -0.625 0.000 0.855 164 P HA 0.033 nan 4.420 nan 0.000 0.253 164 P C -0.777 176.441 177.300 -0.136 0.000 1.508 164 P CA -0.227 62.702 63.100 -0.284 0.000 0.883 164 P CB -0.582 31.067 31.700 -0.084 0.000 1.519 165 W N -0.904 120.400 121.300 0.007 0.000 5.538 165 W HA -0.207 4.454 4.660 0.001 0.000 0.377 165 W C 1.215 177.735 176.519 0.002 0.000 1.406 165 W CA 0.472 57.822 57.345 0.008 0.000 0.940 165 W CB -2.821 26.646 29.460 0.013 0.000 2.536 165 W HN 0.144 nan 8.180 nan 0.000 1.504 166 E N 0.824 121.077 120.200 0.088 0.000 2.160 166 E HA -0.231 4.120 4.350 0.001 0.000 0.195 166 E C 1.807 178.445 176.600 0.063 0.000 0.991 166 E CA 2.029 58.464 56.400 0.058 0.000 0.810 166 E CB -0.009 29.695 29.700 0.006 0.000 0.742 166 E HN 0.445 nan 8.360 nan 0.000 0.466 167 Q N -0.648 119.197 119.800 0.074 0.000 2.204 167 Q HA 0.348 4.688 4.340 0.001 0.000 0.209 167 Q C 0.052 176.099 176.000 0.079 0.000 0.861 167 Q CA 0.403 56.240 55.803 0.056 0.000 0.971 167 Q CB 1.022 29.783 28.738 0.039 0.000 1.095 167 Q HN 0.354 nan 8.270 nan 0.000 0.486 168 G N -0.406 108.475 108.800 0.134 0.000 2.615 168 G HA2 -0.238 3.722 3.960 0.001 0.000 0.218 168 G HA3 -0.238 3.722 3.960 0.001 0.000 0.218 168 G C 0.028 175.032 174.900 0.172 0.000 1.339 168 G CA -0.666 44.504 45.100 0.118 0.000 0.884 168 G HN 0.701 nan 8.290 nan 0.000 0.559 169 C N -3.664 115.678 119.300 0.069 0.000 3.277 169 C HA 0.825 5.285 4.460 0.001 0.000 0.367 169 C C 1.467 176.503 174.990 0.078 0.000 1.949 169 C CA 0.074 59.133 59.018 0.068 0.000 1.428 169 C CB 0.603 28.273 27.740 -0.116 0.000 2.409 169 C HN 1.387 nan 8.230 nan 0.000 0.460 170 Y N 1.126 121.430 120.300 0.007 0.000 2.242 170 Y HA -0.017 4.533 4.550 0.000 0.000 0.291 170 Y C 2.878 178.810 175.900 0.054 0.000 1.137 170 Y CA 2.467 60.605 58.100 0.064 0.000 1.181 170 Y CB -0.289 38.234 38.460 0.105 0.000 0.989 170 Y HN 0.769 nan 8.280 nan 0.000 0.527 171 R N -0.891 119.697 120.500 0.146 0.000 2.189 171 R HA -0.100 4.240 4.340 0.001 0.000 0.218 171 R C 1.949 178.230 176.300 -0.032 0.000 1.074 171 R CA 1.488 57.636 56.100 0.079 0.000 0.991 171 R CB -0.781 29.564 30.300 0.074 0.000 0.883 171 R HN 0.439 nan 8.270 nan 0.000 0.457 172 C N 0.076 119.334 119.300 -0.070 0.000 2.435 172 C HA 0.006 4.466 4.460 0.001 0.000 0.279 172 C C 2.321 177.186 174.990 -0.210 0.000 1.321 172 C CA 0.144 59.100 59.018 -0.102 0.000 1.752 172 C CB -0.805 26.889 27.740 -0.077 0.000 1.959 172 C HN 0.564 nan 8.230 nan 0.000 0.500 173 L N -1.052 119.957 121.223 -0.357 0.000 2.095 173 L HA 0.150 4.490 4.340 0.001 0.000 0.204 173 L C 0.211 176.555 176.870 -0.877 0.000 1.080 173 L CA 1.419 55.830 54.840 -0.715 0.000 0.759 173 L CB -0.235 41.236 42.059 -0.980 0.000 0.914 173 L HN 0.477 nan 8.230 nan 0.000 0.439 174 W N 1.857 122.994 121.300 -0.271 0.000 2.394 174 W HA 0.424 5.084 4.660 0.000 0.000 0.312 174 W C -2.062 174.396 176.519 -0.101 0.000 0.981 174 W CA -2.025 55.191 57.345 -0.216 0.000 1.519 174 W CB 0.432 29.676 29.460 -0.359 0.000 1.304 174 W HN -0.007 nan 8.180 nan 0.000 0.412 188 G N -1.304 107.475 108.800 -0.034 0.000 2.630 188 G HA2 0.623 4.584 3.960 0.001 0.000 0.223 188 G HA3 0.623 4.584 3.960 0.001 0.000 0.223 188 G C -0.537 174.316 174.900 -0.078 0.000 1.434 188 G CA 0.197 45.268 45.100 -0.049 0.000 1.057 188 G HN 1.925 nan 8.290 nan 0.000 0.570 189 V N -1.592 118.258 119.914 -0.107 0.000 3.077 189 V HA 0.471 4.591 4.120 0.001 0.000 0.299 189 V C -0.954 175.021 176.094 -0.199 0.000 1.276 189 V CA -0.735 61.472 62.300 -0.155 0.000 0.993 189 V CB 2.039 33.806 31.823 -0.092 0.000 1.076 189 V HN 0.555 nan 8.190 nan 0.000 0.434 190 V N 5.942 125.660 119.914 -0.326 0.000 2.530 190 V HA 0.374 4.494 4.120 0.001 0.000 0.282 190 V C 1.660 177.664 176.094 -0.151 0.000 1.048 190 V CA 1.054 63.165 62.300 -0.315 0.000 0.997 190 V CB 0.985 32.456 31.823 -0.586 0.000 0.987 190 V HN 1.154 nan 8.190 nan 0.000 0.477 191 G N 6.523 115.273 108.800 -0.082 0.000 2.491 191 G HA2 -0.147 3.813 3.960 0.001 0.000 0.218 191 G HA3 -0.147 3.813 3.960 0.001 0.000 0.218 191 G C -0.276 174.623 174.900 -0.003 0.000 1.180 191 G CA 1.095 46.176 45.100 -0.031 0.000 0.774 191 G HN 0.716 nan 8.290 nan 0.000 0.562 192 P HA 0.044 nan 4.420 nan 0.000 0.226 192 P C 1.840 179.195 177.300 0.092 0.000 1.153 192 P CA 0.388 63.522 63.100 0.057 0.000 0.777 192 P CB 0.065 31.811 31.700 0.076 0.000 0.794 193 V N 0.111 120.065 119.914 0.067 0.000 2.323 193 V HA -0.129 3.991 4.120 0.001 0.000 0.244 193 V C 2.602 178.763 176.094 0.111 0.000 1.041 193 V CA 1.514 63.900 62.300 0.143 0.000 1.025 193 V CB -1.010 30.836 31.823 0.040 0.000 0.656 193 V HN -0.004 nan 8.190 nan 0.000 0.451 194 V N 0.970 120.911 119.914 0.045 0.000 2.515 194 V HA -0.084 4.036 4.120 0.001 0.000 0.250 194 V C 2.380 178.510 176.094 0.060 0.000 1.058 194 V CA 2.226 64.556 62.300 0.050 0.000 1.064 194 V CB -0.507 31.328 31.823 0.021 0.000 0.675 194 V HN 0.538 nan 8.190 nan 0.000 0.461 195 G N 0.116 108.949 108.800 0.055 0.000 2.418 195 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 195 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 195 G C 1.745 176.685 174.900 0.066 0.000 1.158 195 G CA 1.641 46.776 45.100 0.060 0.000 0.771 195 G HN 0.781 nan 8.290 nan 0.000 0.545 196 V N -1.317 118.642 119.914 0.074 0.000 2.407 196 V HA -0.140 3.981 4.120 0.001 0.000 0.248 196 V C 2.630 178.764 176.094 0.066 0.000 1.055 196 V CA 1.976 64.307 62.300 0.051 0.000 1.049 196 V CB -0.516 31.328 31.823 0.035 0.000 0.662 196 V HN 0.185 nan 8.190 nan 0.000 0.455 197 M N 1.714 121.376 119.600 0.104 0.000 2.132 197 M HA 0.107 4.587 4.480 0.001 0.000 0.263 197 M C 2.414 178.763 176.300 0.082 0.000 1.065 197 M CA 1.894 57.268 55.300 0.123 0.000 1.122 197 M CB -2.137 30.545 32.600 0.136 0.000 1.365 197 M HN 0.520 nan 8.290 nan 0.000 0.411 198 G N -0.457 108.384 108.800 0.067 0.000 2.408 198 G HA2 -0.157 3.803 3.960 0.001 0.000 0.217 198 G HA3 -0.157 3.803 3.960 0.001 0.000 0.217 198 G C 1.544 176.471 174.900 0.044 0.000 1.150 198 G CA 1.360 46.495 45.100 0.059 0.000 0.776 198 G HN 0.430 nan 8.290 nan 0.000 0.542 199 T N 1.333 115.898 114.554 0.019 0.000 2.821 199 T HA 0.008 4.359 4.350 0.001 0.000 0.267 199 T C 2.380 177.007 174.700 -0.121 0.000 1.046 199 T CA 0.621 62.669 62.100 -0.086 0.000 1.139 199 T CB -0.143 68.611 68.868 -0.189 0.000 0.871 199 T HN 0.138 nan 8.240 nan 0.000 0.454 200 L N 0.697 121.881 121.223 -0.066 0.000 2.201 200 L HA -0.092 4.248 4.340 0.001 0.000 0.212 200 L C 2.853 179.702 176.870 -0.035 0.000 1.105 200 L CA 1.135 55.932 54.840 -0.070 0.000 0.775 200 L CB -0.507 41.530 42.059 -0.037 0.000 0.913 200 L HN 0.314 nan 8.230 nan 0.000 0.440 201 Q N -0.365 119.438 119.800 0.005 0.000 2.084 201 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 201 Q C 2.460 178.464 176.000 0.006 0.000 0.978 201 Q CA 1.593 57.408 55.803 0.021 0.000 0.844 201 Q CB -0.217 28.547 28.738 0.043 0.000 0.898 201 Q HN 0.576 nan 8.270 nan 0.000 0.426 202 A N 0.870 123.690 122.820 0.000 0.000 1.902 202 A HA -0.176 4.144 4.320 0.001 0.000 0.217 202 A C 2.041 179.607 177.584 -0.029 0.000 1.181 202 A CA 1.147 53.189 52.037 0.008 0.000 0.623 202 A CB -0.625 18.406 19.000 0.051 0.000 0.818 202 A HN 0.361 nan 8.150 nan 0.000 0.443 203 L N -0.115 121.063 121.223 -0.075 0.000 2.042 203 L HA -0.159 4.181 4.340 0.001 0.000 0.210 203 L C 2.110 178.944 176.870 -0.060 0.000 1.076 203 L CA 2.357 57.145 54.840 -0.087 0.000 0.749 203 L CB -0.593 41.390 42.059 -0.126 0.000 0.893 203 L HN 0.351 nan 8.230 nan 0.000 0.432 204 E N 0.051 120.223 120.200 -0.047 0.000 2.106 204 E HA -0.147 4.203 4.350 0.001 0.000 0.192 204 E C 2.223 178.808 176.600 -0.024 0.000 0.984 204 E CA 1.255 57.634 56.400 -0.034 0.000 0.806 204 E CB -0.496 29.194 29.700 -0.017 0.000 0.750 204 E HN 0.651 nan 8.360 nan 0.000 0.458 205 A N 1.125 123.937 122.820 -0.014 0.000 1.898 205 A HA -0.122 4.198 4.320 0.001 0.000 0.216 205 A C 2.333 179.905 177.584 -0.020 0.000 1.181 205 A CA 0.976 53.007 52.037 -0.009 0.000 0.620 205 A CB -0.608 18.394 19.000 0.004 0.000 0.819 205 A HN 0.166 nan 8.150 nan 0.000 0.442 206 I N -0.477 120.078 120.570 -0.025 0.000 2.226 206 I HA -0.280 3.891 4.170 0.001 0.000 0.245 206 I C 2.490 178.584 176.117 -0.039 0.000 1.100 206 I CA 1.537 62.817 61.300 -0.033 0.000 1.374 206 I CB -0.218 37.762 38.000 -0.033 0.000 1.057 206 I HN 0.293 nan 8.210 nan 0.000 0.413 207 K N 0.514 120.890 120.400 -0.041 0.000 2.025 207 K HA -0.168 4.152 4.320 0.001 0.000 0.207 207 K C 2.185 178.761 176.600 -0.040 0.000 1.049 207 K CA 1.289 57.550 56.287 -0.043 0.000 0.933 207 K CB -0.266 32.205 32.500 -0.048 0.000 0.714 207 K HN 0.292 nan 8.250 nan 0.000 0.438 208 L N 1.254 122.455 121.223 -0.037 0.000 2.046 208 L HA -0.165 4.175 4.340 0.001 0.000 0.208 208 L C 2.047 178.895 176.870 -0.035 0.000 1.077 208 L CA 1.204 56.021 54.840 -0.037 0.000 0.747 208 L CB -0.073 41.966 42.059 -0.033 0.000 0.896 208 L HN 0.158 nan 8.230 nan 0.000 0.432 209 L N -0.590 120.614 121.223 -0.032 0.000 2.156 209 L HA -0.113 4.228 4.340 0.001 0.000 0.208 209 L C 2.533 179.381 176.870 -0.036 0.000 1.095 209 L CA 1.202 56.023 54.840 -0.032 0.000 0.770 209 L CB -0.445 41.595 42.059 -0.032 0.000 0.914 209 L HN 0.412 nan 8.230 nan 0.000 0.439 210 S N -0.969 114.707 115.700 -0.039 0.000 2.593 210 S HA 0.189 4.659 4.470 0.001 0.000 0.217 210 S C 1.444 176.023 174.600 -0.034 0.000 0.966 210 S CA 0.298 58.475 58.200 -0.039 0.000 0.914 210 S CB 0.451 63.626 63.200 -0.043 0.000 0.776 210 S HN 0.492 nan 8.310 nan 0.000 0.523 211 G N 1.158 109.937 108.800 -0.035 0.000 2.149 211 G HA2 -0.216 3.744 3.960 0.001 0.000 0.235 211 G HA3 -0.216 3.744 3.960 0.001 0.000 0.235 211 G C -0.120 174.760 174.900 -0.034 0.000 1.018 211 G CA 0.024 45.104 45.100 -0.034 0.000 0.728 211 G HN 0.584 nan 8.290 nan 0.000 0.508 212 I N 1.938 122.486 120.570 -0.036 0.000 2.416 212 I HA 0.221 4.392 4.170 0.001 0.000 0.288 212 I C 1.013 177.106 176.117 -0.039 0.000 1.051 212 I CA -0.747 60.531 61.300 -0.037 0.000 1.375 212 I CB 0.816 38.793 38.000 -0.039 0.000 1.407 212 I HN 0.318 nan 8.210 nan 0.000 0.516 213 E N 5.320 125.498 120.200 -0.037 0.000 2.366 213 E HA 0.159 4.509 4.350 0.001 0.000 0.266 213 E C -0.444 176.131 176.600 -0.041 0.000 1.015 213 E CA -0.071 56.306 56.400 -0.038 0.000 0.906 213 E CB 1.444 31.124 29.700 -0.034 0.000 0.979 213 E HN 0.542 nan 8.360 nan 0.000 0.443 214 T N 2.317 116.845 114.554 -0.044 0.000 2.802 214 T HA 0.427 4.778 4.350 0.001 0.000 0.311 214 T C -2.651 172.023 174.700 -0.043 0.000 1.405 214 T CA -1.153 60.920 62.100 -0.046 0.000 1.016 214 T CB 1.177 70.014 68.868 -0.051 0.000 1.352 214 T HN 0.385 nan 8.240 nan 0.000 0.498 215 P HA 0.712 nan 4.420 nan 0.000 0.274 215 P C -1.456 175.826 177.300 -0.031 0.000 1.237 215 P CA -0.436 62.643 63.100 -0.035 0.000 0.793 215 P CB 0.675 32.355 31.700 -0.032 0.000 0.977 216 A N -0.049 122.756 122.820 -0.024 0.000 2.593 216 A HA 0.671 4.992 4.320 0.001 0.000 0.290 216 A C 0.377 177.960 177.584 -0.002 0.000 1.126 216 A CA -0.193 51.836 52.037 -0.015 0.000 0.695 216 A CB 0.963 19.942 19.000 -0.035 0.000 1.290 216 A HN 0.905 nan 8.150 nan 0.000 0.414 217 G N -0.147 108.666 108.800 0.021 0.000 2.147 217 G HA2 -0.116 3.844 3.960 0.001 0.000 0.244 217 G HA3 -0.116 3.844 3.960 0.001 0.000 0.244 217 G C -0.092 174.823 174.900 0.025 0.000 1.005 217 G CA 0.797 45.914 45.100 0.030 0.000 0.713 217 G HN 1.553 nan 8.290 nan 0.000 0.515 218 E N -0.728 119.490 120.200 0.031 0.000 2.248 218 E HA 0.689 5.039 4.350 0.001 0.000 0.267 218 E C -0.716 175.918 176.600 0.058 0.000 0.877 218 E CA -1.433 54.987 56.400 0.033 0.000 0.759 218 E CB 2.128 31.843 29.700 0.025 0.000 1.182 218 E HN 0.402 nan 8.360 nan 0.000 0.418 219 L N 2.806 124.064 121.223 0.059 0.000 2.276 219 L HA 0.410 4.751 4.340 0.001 0.000 0.286 219 L C -0.781 176.171 176.870 0.137 0.000 1.061 219 L CA -0.142 54.755 54.840 0.095 0.000 0.807 219 L CB 0.661 42.758 42.059 0.063 0.000 1.177 219 L HN 0.558 nan 8.230 nan 0.000 0.429 220 R N 5.662 126.280 120.500 0.196 0.000 2.338 220 R HA 0.657 4.997 4.340 0.001 0.000 0.317 220 R C -1.230 175.292 176.300 0.370 0.000 0.968 220 R CA -0.468 55.812 56.100 0.301 0.000 0.849 220 R CB 1.192 31.676 30.300 0.307 0.000 1.128 220 R HN 0.620 nan 8.270 nan 0.000 0.448 221 L N 3.484 124.915 121.223 0.347 0.000 2.329 221 L HA 0.548 4.889 4.340 0.001 0.000 0.279 221 L C -0.929 175.986 176.870 0.075 0.000 1.014 221 L CA -0.858 54.106 54.840 0.206 0.000 0.814 221 L CB 1.241 43.382 42.059 0.136 0.000 1.257 221 L HN 0.452 nan 8.230 nan 0.000 0.424 222 F N 2.704 122.401 119.950 -0.422 0.000 2.493 222 F HA 0.394 4.921 4.527 0.000 0.000 0.329 222 F C -0.554 174.979 175.800 -0.446 0.000 1.126 222 F CA -1.081 56.376 58.000 -0.905 0.000 0.937 222 F CB 1.438 39.514 39.000 -1.540 0.000 1.146 222 F HN 0.347 nan 8.300 nan 0.000 0.442 223 D N 3.964 123.889 120.400 -0.790 0.000 2.472 223 D HA 0.270 4.910 4.640 0.001 0.000 0.234 223 D C 1.072 176.697 176.300 -1.124 0.000 1.088 223 D CA -0.145 53.444 54.000 -0.686 0.000 0.882 223 D CB 1.449 42.044 40.800 -0.341 0.000 1.037 223 D HN 0.805 nan 8.370 nan 0.000 0.520 224 G N 3.376 111.409 108.800 -1.278 0.000 2.559 224 G HA2 -0.215 3.745 3.960 0.001 0.000 0.216 224 G HA3 -0.215 3.745 3.960 0.001 0.000 0.216 224 G C 1.260 175.969 174.900 -0.318 0.000 1.126 224 G CA 0.354 44.889 45.100 -0.942 0.000 0.778 224 G HN 0.443 nan 8.290 nan 0.000 0.543 225 K N 0.673 120.850 120.400 -0.373 0.000 2.202 225 K HA -0.002 4.319 4.320 0.001 0.000 0.201 225 K C 2.518 178.954 176.600 -0.273 0.000 1.051 225 K CA 1.154 57.178 56.287 -0.438 0.000 0.977 225 K CB 0.055 32.203 32.500 -0.587 0.000 0.792 225 K HN 0.348 nan 8.250 nan 0.000 0.469 226 S N -0.454 115.104 115.700 -0.237 0.000 2.524 226 S HA 0.057 4.527 4.470 0.001 0.000 0.216 226 S C 0.448 174.996 174.600 -0.087 0.000 0.987 226 S CA 0.317 58.432 58.200 -0.142 0.000 0.909 226 S CB 0.199 63.329 63.200 -0.117 0.000 0.781 226 S HN 0.212 nan 8.310 nan 0.000 0.521 227 S N 0.868 116.493 115.700 -0.124 0.000 3.698 227 S HA -0.155 4.315 4.470 0.001 0.000 0.338 227 S C -0.295 174.395 174.600 0.149 0.000 1.089 227 S CA 0.674 58.901 58.200 0.046 0.000 0.991 227 S CB -1.875 61.388 63.200 0.106 0.000 0.909 227 S HN 0.848 nan 8.310 nan 0.000 0.485 228 Q N -1.288 118.534 119.800 0.037 0.000 2.399 228 Q HA 0.714 5.055 4.340 0.001 0.000 0.276 228 Q C -0.751 175.328 176.000 0.132 0.000 1.098 228 Q CA -0.674 55.212 55.803 0.137 0.000 0.827 228 Q CB 1.350 30.127 28.738 0.065 0.000 1.386 228 Q HN 0.450 nan 8.270 nan 0.000 0.443 229 W N 1.350 122.767 121.300 0.197 0.000 2.844 229 W HA 0.528 5.188 4.660 0.000 0.000 0.340 229 W C -0.451 176.133 176.519 0.107 0.000 1.093 229 W CA -0.588 56.871 57.345 0.190 0.000 1.212 229 W CB 1.583 31.122 29.460 0.131 0.000 1.422 229 W HN 0.483 nan 8.180 nan 0.000 0.515 230 R N 0.622 121.345 120.500 0.370 0.000 2.651 230 R HA 0.826 5.166 4.340 0.001 0.000 0.278 230 R C -1.256 175.175 176.300 0.219 0.000 1.010 230 R CA -0.917 55.319 56.100 0.227 0.000 0.896 230 R CB 1.871 32.256 30.300 0.143 0.000 1.211 230 R HN 0.282 nan 8.270 nan 0.000 0.456 231 S N 3.046 118.833 115.700 0.145 0.000 2.449 231 S HA 0.540 5.010 4.470 0.001 0.000 0.310 231 S C -0.502 174.141 174.600 0.072 0.000 1.096 231 S CA -0.777 57.488 58.200 0.109 0.000 1.095 231 S CB 1.021 64.263 63.200 0.069 0.000 1.007 231 S HN 0.397 nan 8.310 nan 0.000 0.474 232 L N 2.253 123.514 121.223 0.062 0.000 2.365 232 L HA 0.683 5.024 4.340 0.001 0.000 0.273 232 L C 0.154 177.034 176.870 0.017 0.000 1.000 232 L CA -1.114 53.746 54.840 0.033 0.000 0.819 232 L CB 1.649 43.723 42.059 0.024 0.000 1.284 232 L HN 0.681 nan 8.230 nan 0.000 0.418 233 A N 4.217 127.040 122.820 0.005 0.000 2.451 233 A HA 0.459 4.779 4.320 0.001 0.000 0.266 233 A C 0.003 177.576 177.584 -0.018 0.000 1.119 233 A CA -0.221 51.814 52.037 -0.003 0.000 0.786 233 A CB -0.057 18.941 19.000 -0.004 0.000 1.061 233 A HN 0.656 nan 8.150 nan 0.000 0.503 234 L N 1.913 123.125 121.223 -0.018 0.000 2.472 234 L HA 0.492 4.832 4.340 0.001 0.000 0.260 234 L C 0.910 177.760 176.870 -0.032 0.000 1.209 234 L CA -0.069 54.747 54.840 -0.040 0.000 0.817 234 L CB 0.499 42.543 42.059 -0.023 0.000 1.106 234 L HN 0.863 nan 8.230 nan 0.000 0.479 235 R N 0.791 121.262 120.500 -0.048 0.000 2.604 235 R HA 0.350 4.690 4.340 0.001 0.000 0.281 235 R C -1.041 175.241 176.300 -0.030 0.000 1.020 235 R CA -0.817 55.264 56.100 -0.032 0.000 0.899 235 R CB 1.453 31.729 30.300 -0.040 0.000 1.205 235 R HN 0.675 nan 8.270 nan 0.000 0.450 236 R N 2.628 123.125 120.500 -0.004 0.000 2.539 236 R HA 0.522 4.863 4.340 0.001 0.000 0.275 236 R C -0.848 175.442 176.300 -0.016 0.000 1.077 236 R CA -0.346 55.755 56.100 0.001 0.000 1.097 236 R CB 1.077 31.397 30.300 0.033 0.000 1.018 236 R HN 0.467 nan 8.270 nan 0.000 0.483 237 A N 2.196 125.002 122.820 -0.024 0.000 2.260 237 A HA 0.221 4.542 4.320 0.001 0.000 0.308 237 A C 1.232 178.808 177.584 -0.014 0.000 1.254 237 A CA -0.428 51.593 52.037 -0.027 0.000 0.874 237 A CB 0.985 19.961 19.000 -0.039 0.000 1.153 237 A HN 0.983 nan 8.150 nan 0.000 0.527 238 S N 2.709 118.403 115.700 -0.010 0.000 2.383 238 S HA -0.127 4.343 4.470 0.001 0.000 0.229 238 S C 1.589 176.186 174.600 -0.005 0.000 1.030 238 S CA 1.641 59.839 58.200 -0.004 0.000 1.002 238 S CB -0.553 62.645 63.200 -0.003 0.000 0.829 238 S HN 1.214 nan 8.310 nan 0.000 0.467 239 G N 0.097 108.893 108.800 -0.008 0.000 3.026 239 G HA2 0.094 4.055 3.960 0.001 0.000 0.208 239 G HA3 0.094 4.055 3.960 0.001 0.000 0.208 239 G C 0.408 175.303 174.900 -0.009 0.000 1.169 239 G CA 0.036 45.132 45.100 -0.007 0.000 0.788 239 G HN 0.645 nan 8.290 nan 0.000 0.533 240 C N 2.796 122.089 119.300 -0.013 0.000 2.517 240 C HA 0.160 4.621 4.460 0.001 0.000 0.403 240 C C 0.210 175.188 174.990 -0.020 0.000 1.467 240 C CA -1.219 57.788 59.018 -0.018 0.000 1.542 240 C CB 0.799 28.523 27.740 -0.026 0.000 2.482 240 C HN 0.349 nan 8.230 nan 0.000 0.610 241 P HA -0.050 nan 4.420 nan 0.000 0.230 241 P C 1.157 178.437 177.300 -0.033 0.000 1.158 241 P CA 1.190 64.279 63.100 -0.018 0.000 0.769 241 P CB 0.175 31.871 31.700 -0.008 0.000 0.807 242 V N 0.147 120.030 119.914 -0.051 0.000 2.627 242 V HA -0.041 4.079 4.120 0.001 0.000 0.239 242 V C 2.514 178.528 176.094 -0.132 0.000 1.077 242 V CA 1.775 64.020 62.300 -0.092 0.000 1.103 242 V CB -0.448 31.310 31.823 -0.108 0.000 0.802 242 V HN 0.279 nan 8.190 nan 0.000 0.482 243 C N -0.343 118.880 119.300 -0.127 0.000 3.243 243 C HA 0.527 4.987 4.460 0.001 0.000 0.286 243 C C 2.097 177.068 174.990 -0.032 0.000 1.373 243 C CA -0.027 58.915 59.018 -0.127 0.000 1.749 243 C CB -0.884 26.744 27.740 -0.186 0.000 2.313 243 C HN 0.436 nan 8.230 nan 0.000 0.644 244 G N 0.499 109.284 108.800 -0.025 0.000 2.920 244 G HA2 0.474 4.435 3.960 0.001 0.000 0.208 244 G HA3 0.474 4.435 3.960 0.001 0.000 0.208 244 G C 0.935 175.837 174.900 0.004 0.000 1.159 244 G CA 0.860 45.958 45.100 -0.003 0.000 0.784 244 G HN 1.628 nan 8.290 nan 0.000 0.535 245 G N 0.000 108.800 108.800 0.000 0.000 5.446 245 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 245 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 245 G CA 0.000 45.105 45.100 0.007 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925