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 1zkm_1_C 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 RCLWPDNQEP ERNCRTAGVV GPVVGVMGTL DATA SEQUENCE QALEAIKLLS GIETPAGELR LFDGKSSQWR SLALRRASGC PVC 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.629 32.600 0.047 0.000 1.302 2 N N 1.025 119.759 118.700 0.056 0.000 2.972 2 N HA 0.530 5.270 4.740 0.000 0.000 0.262 2 N C -0.466 175.080 175.510 0.061 0.000 1.478 2 N CA -0.703 52.364 53.050 0.029 0.000 0.841 2 N CB 0.601 39.103 38.487 0.025 0.000 1.512 2 N HN 0.528 nan 8.380 nan 0.000 0.548 3 D N -0.669 119.754 120.400 0.038 0.000 2.190 3 D HA -0.140 4.500 4.640 0.000 0.000 0.200 3 D C 1.600 177.978 176.300 0.130 0.000 0.992 3 D CA 1.228 55.283 54.000 0.092 0.000 0.854 3 D CB 0.123 40.952 40.800 0.048 0.000 0.936 3 D HN 0.526 nan 8.370 nan 0.000 0.462 4 R N 0.413 120.951 120.500 0.063 0.000 2.064 4 R HA -0.124 4.216 4.340 0.000 0.000 0.228 4 R C 1.488 177.772 176.300 -0.027 0.000 1.144 4 R CA 1.740 57.847 56.100 0.013 0.000 0.932 4 R CB -0.164 30.131 30.300 -0.008 0.000 0.833 4 R HN 0.095 nan 8.270 nan 0.000 0.429 5 D N 0.547 120.934 120.400 -0.022 0.000 2.205 5 D HA -0.262 4.378 4.640 0.000 0.000 0.190 5 D C 1.729 177.980 176.300 -0.082 0.000 1.002 5 D CA 1.583 55.500 54.000 -0.138 0.000 0.848 5 D CB -0.797 40.087 40.800 0.140 0.000 0.975 5 D HN 0.193 nan 8.370 nan 0.000 0.449 6 F N 1.152 121.097 119.950 -0.007 0.000 2.076 6 F HA -0.353 4.174 4.527 0.000 0.000 0.294 6 F C 2.415 178.209 175.800 -0.011 0.000 1.078 6 F CA 2.047 60.068 58.000 0.035 0.000 1.247 6 F CB -0.515 38.501 39.000 0.026 0.000 0.984 6 F HN -0.079 nan 8.300 nan 0.000 0.491 7 M N 0.544 120.090 119.600 -0.089 0.000 2.099 7 M HA -0.119 4.361 4.480 0.000 0.000 0.262 7 M C 2.362 178.534 176.300 -0.213 0.000 1.067 7 M CA 2.202 57.392 55.300 -0.183 0.000 1.124 7 M CB -0.790 31.769 32.600 -0.068 0.000 1.353 7 M HN 0.284 nan 8.290 nan 0.000 0.410 8 R N -0.746 119.598 120.500 -0.260 0.000 2.082 8 R HA -0.207 4.133 4.340 0.000 0.000 0.234 8 R C 1.598 177.752 176.300 -0.243 0.000 1.136 8 R CA 2.328 58.227 56.100 -0.335 0.000 0.935 8 R CB -1.139 28.803 30.300 -0.597 0.000 0.842 8 R HN 0.535 nan 8.270 nan 0.000 0.430 9 Y N 1.835 122.096 120.300 -0.064 0.000 2.519 9 Y HA 0.003 4.553 4.550 0.000 0.000 0.311 9 Y C 2.398 178.217 175.900 -0.135 0.000 1.207 9 Y CA -0.010 58.051 58.100 -0.065 0.000 1.289 9 Y CB 0.075 38.524 38.460 -0.017 0.000 1.059 9 Y HN 0.355 nan 8.280 nan 0.000 0.507 10 S N 0.448 116.072 115.700 -0.126 0.000 2.402 10 S HA -0.258 4.212 4.470 0.000 0.000 0.233 10 S C 1.853 176.380 174.600 -0.122 0.000 1.030 10 S CA 1.106 59.157 58.200 -0.249 0.000 1.003 10 S CB -0.130 62.874 63.200 -0.326 0.000 0.813 10 S HN 0.299 nan 8.310 nan 0.000 0.477 11 R N 1.000 121.468 120.500 -0.053 0.000 2.236 11 R HA 0.317 4.657 4.340 0.000 0.000 0.208 11 R C 2.410 178.704 176.300 -0.010 0.000 1.036 11 R CA 0.922 57.004 56.100 -0.030 0.000 1.001 11 R CB -0.653 29.639 30.300 -0.014 0.000 0.896 11 R HN 0.656 nan 8.270 nan 0.000 0.464 12 Q N -0.525 119.280 119.800 0.010 0.000 2.134 12 Q HA 0.132 4.472 4.340 0.000 0.000 0.195 12 Q C 1.877 177.879 176.000 0.003 0.000 0.958 12 Q CA 0.725 56.533 55.803 0.009 0.000 0.840 12 Q CB 0.088 28.837 28.738 0.018 0.000 0.918 12 Q HN 0.226 nan 8.270 nan 0.000 0.467 13 I N 0.922 121.498 120.570 0.009 0.000 2.264 13 I HA -0.260 3.910 4.170 0.000 0.000 0.248 13 I C 1.398 177.525 176.117 0.018 0.000 1.111 13 I CA 1.040 62.355 61.300 0.026 0.000 1.382 13 I CB 0.094 38.116 38.000 0.035 0.000 1.060 13 I HN 0.211 nan 8.210 nan 0.000 0.418 14 L N 1.121 122.335 121.223 -0.014 0.000 2.660 14 L HA 0.082 4.422 4.340 0.000 0.000 0.238 14 L C 0.140 177.008 176.870 -0.003 0.000 1.161 14 L CA 0.079 54.916 54.840 -0.006 0.000 0.937 14 L CB -0.405 41.639 42.059 -0.025 0.000 1.122 14 L HN 0.172 nan 8.230 nan 0.000 0.435 15 L N 0.357 121.579 121.223 -0.001 0.000 2.280 15 L HA 0.189 4.529 4.340 0.000 0.000 0.287 15 L C 1.006 177.875 176.870 -0.003 0.000 1.023 15 L CA -0.495 54.341 54.840 -0.006 0.000 0.819 15 L CB 1.596 43.647 42.059 -0.012 0.000 1.212 15 L HN 0.152 nan 8.230 nan 0.000 0.420 16 D N 1.703 122.101 120.400 -0.004 0.000 2.192 16 D HA -0.269 4.371 4.640 0.000 0.000 0.189 16 D C 0.785 177.082 176.300 -0.006 0.000 1.007 16 D CA 1.927 55.925 54.000 -0.003 0.000 0.859 16 D CB 0.239 41.035 40.800 -0.007 0.000 0.936 16 D HN 0.624 nan 8.370 nan 0.000 0.447 17 D N -0.225 120.167 120.400 -0.012 0.000 2.348 17 D HA 0.017 4.657 4.640 0.000 0.000 0.216 17 D C 2.041 178.331 176.300 -0.017 0.000 0.970 17 D CA 0.404 54.394 54.000 -0.016 0.000 0.889 17 D CB 0.436 41.222 40.800 -0.023 0.000 0.912 17 D HN 0.384 nan 8.370 nan 0.000 0.524 18 I N 0.102 120.664 120.570 -0.013 0.000 3.570 18 I HA 0.139 4.309 4.170 0.000 0.000 0.270 18 I C 1.171 177.287 176.117 -0.002 0.000 1.162 18 I CA 0.174 61.466 61.300 -0.014 0.000 1.413 18 I CB -0.075 37.913 38.000 -0.021 0.000 1.437 18 I HN -0.148 nan 8.210 nan 0.000 0.457 19 A N 1.202 124.027 122.820 0.009 0.000 6.319 19 A HA -0.326 3.994 4.320 0.000 0.000 0.281 19 A C 0.883 178.493 177.584 0.045 0.000 2.002 19 A CA 1.209 53.264 52.037 0.030 0.000 0.752 19 A CB -1.217 17.799 19.000 0.026 0.000 1.139 19 A HN 0.417 nan 8.150 nan 0.000 0.391 20 L N -0.431 120.833 121.223 0.068 0.000 2.201 20 L HA -0.049 4.291 4.340 0.000 0.000 0.212 20 L C 1.946 178.839 176.870 0.038 0.000 1.105 20 L CA 2.714 57.602 54.840 0.080 0.000 0.775 20 L CB -0.807 41.306 42.059 0.090 0.000 0.913 20 L HN 0.649 nan 8.230 nan 0.000 0.440 21 D N -0.334 120.079 120.400 0.021 0.000 2.088 21 D HA -0.183 4.457 4.640 0.000 0.000 0.191 21 D C 2.007 178.304 176.300 -0.005 0.000 0.992 21 D CA 1.697 55.700 54.000 0.005 0.000 0.831 21 D CB -0.554 40.247 40.800 0.001 0.000 0.973 21 D HN 0.471 nan 8.370 nan 0.000 0.447 22 G N 0.690 109.483 108.800 -0.011 0.000 2.446 22 G HA2 -0.328 3.632 3.960 0.000 0.000 0.217 22 G HA3 -0.328 3.632 3.960 0.000 0.000 0.217 22 G C 1.625 176.498 174.900 -0.044 0.000 1.168 22 G CA 0.989 46.073 45.100 -0.027 0.000 0.771 22 G HN 0.186 nan 8.290 nan 0.000 0.551 23 Q N -0.019 119.757 119.800 -0.039 0.000 2.173 23 Q HA -0.164 4.176 4.340 0.000 0.000 0.208 23 Q C 2.624 178.573 176.000 -0.085 0.000 0.989 23 Q CA 1.716 57.470 55.803 -0.082 0.000 0.872 23 Q CB -0.306 28.422 28.738 -0.017 0.000 0.909 23 Q HN 0.489 nan 8.270 nan 0.000 0.420 24 Q N 0.252 120.033 119.800 -0.032 0.000 1.965 24 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 24 Q C 2.069 178.046 176.000 -0.040 0.000 0.981 24 Q CA 1.598 57.387 55.803 -0.023 0.000 0.834 24 Q CB -0.395 28.340 28.738 -0.005 0.000 0.900 24 Q HN 0.437 nan 8.270 nan 0.000 0.426 25 K N 0.557 120.936 120.400 -0.035 0.000 2.052 25 K HA -0.195 4.125 4.320 0.000 0.000 0.215 25 K C 2.344 178.915 176.600 -0.049 0.000 1.053 25 K CA 1.428 57.694 56.287 -0.036 0.000 0.934 25 K CB -0.469 32.011 32.500 -0.033 0.000 0.717 25 K HN 0.133 nan 8.250 nan 0.000 0.450 26 L N 0.717 121.897 121.223 -0.071 0.000 1.971 26 L HA -0.256 4.084 4.340 0.000 0.000 0.215 26 L C 2.418 179.236 176.870 -0.086 0.000 1.072 26 L CA 1.410 56.197 54.840 -0.089 0.000 0.758 26 L CB -0.609 41.366 42.059 -0.139 0.000 0.889 26 L HN 0.221 nan 8.230 nan 0.000 0.433 27 L N -0.450 120.709 121.223 -0.107 0.000 2.349 27 L HA -0.223 4.117 4.340 0.000 0.000 0.220 27 L C 1.130 177.981 176.870 -0.031 0.000 1.130 27 L CA 0.886 55.682 54.840 -0.073 0.000 0.791 27 L CB -0.405 41.617 42.059 -0.062 0.000 0.918 27 L HN 0.347 nan 8.230 nan 0.000 0.444 28 D N -1.530 118.853 120.400 -0.030 0.000 2.402 28 D HA 0.138 4.778 4.640 0.000 0.000 0.216 28 D C 0.276 176.566 176.300 -0.016 0.000 1.128 28 D CA 0.181 54.171 54.000 -0.017 0.000 0.833 28 D CB 0.659 41.451 40.800 -0.014 0.000 0.971 28 D HN 0.092 nan 8.370 nan 0.000 0.503 29 S N 0.494 116.181 115.700 -0.021 0.000 2.593 29 S HA 0.369 4.839 4.470 0.000 0.000 0.297 29 S C -0.284 174.310 174.600 -0.010 0.000 1.112 29 S CA -0.693 57.497 58.200 -0.017 0.000 1.043 29 S CB 2.832 66.018 63.200 -0.023 0.000 1.054 29 S HN 0.088 nan 8.310 nan 0.000 0.516 30 Q N 1.874 121.671 119.800 -0.004 0.000 2.331 30 Q HA 0.623 4.963 4.340 0.000 0.000 0.267 30 Q C -1.863 174.139 176.000 0.004 0.000 1.006 30 Q CA -0.558 55.246 55.803 0.001 0.000 0.818 30 Q CB 1.126 29.867 28.738 0.005 0.000 1.276 30 Q HN 0.484 nan 8.270 nan 0.000 0.450 31 V N 4.854 124.772 119.914 0.006 0.000 2.487 31 V HA 0.364 4.484 4.120 0.000 0.000 0.298 31 V C -0.733 175.369 176.094 0.013 0.000 1.028 31 V CA -0.888 61.418 62.300 0.010 0.000 0.860 31 V CB 1.461 33.289 31.823 0.008 0.000 0.991 31 V HN 0.733 nan 8.190 nan 0.000 0.427 32 L N 6.787 128.020 121.223 0.016 0.000 2.276 32 L HA 0.610 4.950 4.340 0.000 0.000 0.286 32 L C -0.436 176.443 176.870 0.016 0.000 1.061 32 L CA 0.275 55.125 54.840 0.017 0.000 0.807 32 L CB 0.880 42.950 42.059 0.019 0.000 1.177 32 L HN 0.568 nan 8.230 nan 0.000 0.429 33 I N 7.093 127.672 120.570 0.015 0.000 2.502 33 I HA 0.292 4.462 4.170 0.000 0.000 0.276 33 I C -0.562 175.563 176.117 0.015 0.000 1.057 33 I CA -0.318 60.990 61.300 0.014 0.000 1.163 33 I CB 0.856 38.864 38.000 0.014 0.000 1.288 33 I HN 0.509 nan 8.210 nan 0.000 0.479 34 I N 5.895 126.471 120.570 0.010 0.000 2.347 34 I HA 0.454 4.624 4.170 0.000 0.000 0.294 34 I C 0.833 176.955 176.117 0.009 0.000 1.090 34 I CA 0.067 61.372 61.300 0.009 0.000 1.314 34 I CB 0.336 38.337 38.000 0.001 0.000 1.423 34 I HN 0.768 nan 8.210 nan 0.000 0.503 35 G N 6.149 114.961 108.800 0.019 0.000 3.444 35 G HA2 -0.107 3.853 3.960 0.000 0.000 0.685 35 G HA3 -0.107 3.853 3.960 0.000 0.000 0.685 35 G C -0.798 174.127 174.900 0.041 0.000 1.145 35 G CA -1.037 44.079 45.100 0.027 0.000 0.973 35 G HN 0.545 nan 8.290 nan 0.000 0.525 36 L N 3.143 124.410 121.223 0.073 0.000 2.843 36 L HA 0.535 4.875 4.340 0.000 0.000 0.234 36 L C 1.383 178.341 176.870 0.148 0.000 1.264 36 L CA 0.104 55.005 54.840 0.102 0.000 1.052 36 L CB 0.195 42.357 42.059 0.172 0.000 1.372 36 L HN 0.765 nan 8.230 nan 0.000 0.466 37 G N -0.396 108.455 108.800 0.085 0.000 3.019 37 G HA2 0.335 4.295 3.960 0.000 0.000 0.152 37 G HA3 0.335 4.295 3.960 0.000 0.000 0.152 37 G C 0.978 175.901 174.900 0.039 0.000 1.320 37 G CA 0.272 45.428 45.100 0.093 0.000 1.013 37 G HN 0.267 nan 8.290 nan 0.000 0.593 38 G N -0.793 108.027 108.800 0.033 0.000 2.679 38 G HA2 0.100 4.060 3.960 0.000 0.000 0.212 38 G HA3 0.100 4.060 3.960 0.000 0.000 0.212 38 G C 1.316 176.221 174.900 0.009 0.000 1.137 38 G CA 0.449 45.557 45.100 0.013 0.000 0.787 38 G HN 0.265 nan 8.290 nan 0.000 0.534 39 L N -0.398 120.832 121.223 0.013 0.000 2.416 39 L HA 0.235 4.575 4.340 0.000 0.000 0.188 39 L C 3.032 179.908 176.870 0.011 0.000 1.145 39 L CA 0.766 55.616 54.840 0.016 0.000 0.826 39 L CB -0.782 41.286 42.059 0.015 0.000 1.064 39 L HN 0.191 nan 8.230 nan 0.000 0.490 40 G N -0.680 108.125 108.800 0.008 0.000 2.485 40 G HA2 -0.259 3.701 3.960 0.000 0.000 0.221 40 G HA3 -0.259 3.701 3.960 0.000 0.000 0.221 40 G C 1.539 176.424 174.900 -0.026 0.000 1.115 40 G CA 1.550 46.651 45.100 0.003 0.000 0.751 40 G HN 0.241 nan 8.290 nan 0.000 0.567 41 T N 1.405 115.922 114.554 -0.063 0.000 2.701 41 T HA -0.035 4.315 4.350 0.000 0.000 0.263 41 T C 0.142 174.779 174.700 -0.105 0.000 1.040 41 T CA 1.489 63.498 62.100 -0.152 0.000 1.147 41 T CB -0.587 68.118 68.868 -0.270 0.000 0.865 41 T HN 0.274 nan 8.240 nan 0.000 0.426 42 P HA 0.181 nan 4.420 nan 0.000 0.225 42 P C 1.092 178.473 177.300 0.136 0.000 1.156 42 P CA 0.646 63.774 63.100 0.048 0.000 0.787 42 P CB -0.082 31.685 31.700 0.111 0.000 0.802 43 A N 0.727 123.593 122.820 0.076 0.000 1.826 43 A HA -0.001 4.319 4.320 0.000 0.000 0.214 43 A C 2.368 179.987 177.584 0.059 0.000 1.212 43 A CA 1.926 54.011 52.037 0.081 0.000 0.605 43 A CB -1.692 17.333 19.000 0.042 0.000 0.861 43 A HN 0.138 nan 8.150 nan 0.000 0.447 44 A N -0.639 122.189 122.820 0.013 0.000 1.915 44 A HA -0.193 4.127 4.320 0.000 0.000 0.220 44 A C 2.131 179.705 177.584 -0.017 0.000 1.198 44 A CA 2.158 54.192 52.037 -0.004 0.000 0.647 44 A CB -0.853 18.132 19.000 -0.025 0.000 0.825 44 A HN 0.572 nan 8.150 nan 0.000 0.456 45 L N -1.532 119.657 121.223 -0.056 0.000 1.932 45 L HA -0.162 4.178 4.340 0.000 0.000 0.217 45 L C 2.373 179.183 176.870 -0.100 0.000 1.077 45 L CA 2.275 57.038 54.840 -0.128 0.000 0.765 45 L CB -1.383 40.532 42.059 -0.239 0.000 0.888 45 L HN 0.520 nan 8.230 nan 0.000 0.433 46 Y N -0.790 119.494 120.300 -0.026 0.000 2.228 46 Y HA -0.304 4.246 4.550 0.000 0.000 0.285 46 Y C 2.478 178.371 175.900 -0.011 0.000 1.178 46 Y CA 1.392 59.481 58.100 -0.017 0.000 1.202 46 Y CB -0.322 38.125 38.460 -0.022 0.000 0.974 46 Y HN 0.230 nan 8.280 nan 0.000 0.527 47 L N -1.204 120.095 121.223 0.127 0.000 2.027 47 L HA -0.246 4.094 4.340 0.000 0.000 0.206 47 L C 2.731 179.629 176.870 0.047 0.000 1.074 47 L CA 0.966 55.846 54.840 0.068 0.000 0.745 47 L CB -0.905 41.178 42.059 0.041 0.000 0.898 47 L HN 0.256 nan 8.230 nan 0.000 0.433 48 A N 0.563 123.404 122.820 0.035 0.000 1.851 48 A HA -0.191 4.129 4.320 0.000 0.000 0.216 48 A C 2.345 179.974 177.584 0.075 0.000 1.195 48 A CA 1.919 53.979 52.037 0.038 0.000 0.622 48 A CB -1.474 17.532 19.000 0.010 0.000 0.831 48 A HN 0.447 nan 8.150 nan 0.000 0.444 49 G N -1.121 107.714 108.800 0.057 0.000 2.501 49 G HA2 0.044 4.004 3.960 0.000 0.000 0.220 49 G HA3 0.044 4.004 3.960 0.000 0.000 0.220 49 G C 1.442 176.443 174.900 0.169 0.000 1.114 49 G CA 1.419 46.574 45.100 0.092 0.000 0.757 49 G HN 0.846 nan 8.290 nan 0.000 0.559 50 A N -0.713 122.177 122.820 0.117 0.000 1.943 50 A HA 0.494 4.814 4.320 0.000 0.000 0.213 50 A C 1.988 179.502 177.584 -0.117 0.000 1.181 50 A CA 1.639 53.708 52.037 0.053 0.000 0.653 50 A CB -0.075 18.935 19.000 0.017 0.000 0.833 50 A HN 1.483 nan 8.150 nan 0.000 0.451 51 G N -1.921 106.831 108.800 -0.080 0.000 2.173 51 G HA2 -0.073 3.887 3.960 0.000 0.000 0.142 51 G HA3 -0.073 3.887 3.960 0.000 0.000 0.142 51 G C 0.035 174.844 174.900 -0.152 0.000 1.019 51 G CA -0.138 44.802 45.100 -0.268 0.000 0.699 51 G HN 0.665 nan 8.290 nan 0.000 0.495 52 V N 1.704 121.576 119.914 -0.071 0.000 2.539 52 V HA 0.325 4.445 4.120 0.000 0.000 0.300 52 V C 2.183 178.264 176.094 -0.022 0.000 1.019 52 V CA 1.518 63.791 62.300 -0.046 0.000 1.160 52 V CB 0.746 32.558 31.823 -0.019 0.000 0.901 52 V HN 0.644 nan 8.190 nan 0.000 0.481 53 G N 4.848 113.633 108.800 -0.025 0.000 2.476 53 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 53 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 53 G C 0.649 175.553 174.900 0.008 0.000 1.164 53 G CA 1.122 46.220 45.100 -0.003 0.000 0.768 53 G HN 0.646 nan 8.290 nan 0.000 0.560 54 T N 0.224 114.781 114.554 0.004 0.000 2.937 54 T HA 0.539 4.889 4.350 0.000 0.000 0.297 54 T C -0.791 173.915 174.700 0.009 0.000 0.991 54 T CA -0.468 61.637 62.100 0.009 0.000 0.990 54 T CB 1.906 70.779 68.868 0.009 0.000 0.991 54 T HN 0.014 nan 8.240 nan 0.000 0.440 55 L N 3.443 124.673 121.223 0.012 0.000 2.295 55 L HA 0.499 4.839 4.340 0.000 0.000 0.281 55 L C -0.303 176.575 176.870 0.014 0.000 1.018 55 L CA -0.990 53.858 54.840 0.012 0.000 0.841 55 L CB 1.395 43.462 42.059 0.013 0.000 1.218 55 L HN 0.385 nan 8.230 nan 0.000 0.424 56 V N 5.626 125.548 119.914 0.014 0.000 2.322 56 V HA 0.179 4.299 4.120 0.000 0.000 0.258 56 V C 0.476 176.579 176.094 0.017 0.000 1.074 56 V CA -0.222 62.087 62.300 0.015 0.000 0.909 56 V CB 0.801 32.632 31.823 0.014 0.000 1.090 56 V HN 0.516 nan 8.190 nan 0.000 0.486 57 L N 5.356 126.590 121.223 0.019 0.000 2.312 57 L HA 0.572 4.912 4.340 0.000 0.000 0.287 57 L C 0.702 177.587 176.870 0.025 0.000 1.091 57 L CA 0.061 54.915 54.840 0.023 0.000 0.846 57 L CB 0.445 42.521 42.059 0.028 0.000 1.219 57 L HN 0.647 nan 8.230 nan 0.000 0.439 58 A N 3.590 126.424 122.820 0.023 0.000 2.303 58 A HA 0.677 4.997 4.320 0.000 0.000 0.317 58 A C -0.414 177.185 177.584 0.025 0.000 1.149 58 A CA -0.306 51.743 52.037 0.021 0.000 0.822 58 A CB 1.037 20.047 19.000 0.016 0.000 1.131 58 A HN 0.735 nan 8.150 nan 0.000 0.493 59 D N 1.031 121.444 120.400 0.021 0.000 2.234 59 D HA -0.049 4.591 4.640 0.000 0.000 0.164 59 D C -0.917 175.387 176.300 0.006 0.000 1.026 59 D CA -0.074 53.938 54.000 0.020 0.000 0.924 59 D CB 0.859 41.683 40.800 0.040 0.000 3.628 59 D HN 0.593 nan 8.370 nan 0.000 0.486 60 D N 1.547 121.948 120.400 0.002 0.000 2.348 60 D HA -0.015 4.625 4.640 0.000 0.000 0.211 60 D C 0.292 176.581 176.300 -0.017 0.000 0.998 60 D CA 0.212 54.209 54.000 -0.005 0.000 0.873 60 D CB 0.890 41.691 40.800 0.002 0.000 0.925 60 D HN 0.284 nan 8.370 nan 0.000 0.524 61 D N 0.441 120.823 120.400 -0.030 0.000 2.437 61 D HA 0.166 4.806 4.640 0.000 0.000 0.259 61 D C -0.408 175.803 176.300 -0.148 0.000 1.118 61 D CA -0.295 53.669 54.000 -0.060 0.000 1.017 61 D CB 1.986 42.762 40.800 -0.040 0.000 1.120 61 D HN -0.092 nan 8.370 nan 0.000 0.541 62 D N -0.351 119.908 120.400 -0.236 0.000 2.494 62 D HA 0.263 4.903 4.640 0.000 0.000 0.259 62 D C -0.351 175.541 176.300 -0.679 0.000 1.109 62 D CA -0.535 53.248 54.000 -0.362 0.000 1.040 62 D CB 1.555 42.215 40.800 -0.234 0.000 1.175 62 D HN 0.017 nan 8.370 nan 0.000 0.584 63 V N 1.733 121.267 119.914 -0.632 0.000 2.461 63 V HA 0.129 4.249 4.120 0.000 0.000 0.275 63 V C -0.095 175.700 176.094 -0.498 0.000 1.047 63 V CA -0.155 61.750 62.300 -0.658 0.000 0.955 63 V CB 0.544 32.001 31.823 -0.610 0.000 0.988 63 V HN 0.395 nan 8.190 nan 0.000 0.471 64 H N 4.155 123.154 119.070 -0.117 0.000 2.569 64 H HA 0.321 4.877 4.556 0.000 0.000 0.357 64 H C 0.664 175.974 175.328 -0.029 0.000 1.153 64 H CA -1.045 54.967 56.048 -0.060 0.000 1.193 64 H CB 2.065 31.802 29.762 -0.042 0.000 1.602 64 H HN 0.518 nan 8.280 nan 0.000 0.523 65 L N 2.483 123.775 121.223 0.114 0.000 2.089 65 L HA -0.243 4.097 4.340 0.000 0.000 0.213 65 L C 2.000 178.910 176.870 0.065 0.000 1.079 65 L CA 2.382 57.261 54.840 0.065 0.000 0.758 65 L CB -0.893 41.191 42.059 0.043 0.000 0.891 65 L HN 0.689 nan 8.230 nan 0.000 0.433 66 S N -1.451 114.295 115.700 0.076 0.000 2.507 66 S HA -0.084 4.386 4.470 0.000 0.000 0.235 66 S C 1.670 176.312 174.600 0.070 0.000 0.988 66 S CA 0.822 59.058 58.200 0.059 0.000 0.944 66 S CB -0.804 62.423 63.200 0.046 0.000 0.762 66 S HN 0.568 nan 8.310 nan 0.000 0.526 67 N N 1.994 120.750 118.700 0.093 0.000 2.396 67 N HA 0.153 4.893 4.740 0.000 0.000 0.180 67 N C 1.240 176.818 175.510 0.113 0.000 1.028 67 N CA 0.646 53.759 53.050 0.105 0.000 0.893 67 N CB -0.518 38.033 38.487 0.107 0.000 0.967 67 N HN 0.486 nan 8.380 nan 0.000 0.440 68 L N 0.952 122.232 121.223 0.095 0.000 2.675 68 L HA -0.062 4.278 4.340 0.000 0.000 0.238 68 L C 0.967 177.867 176.870 0.050 0.000 1.155 68 L CA 0.428 55.319 54.840 0.084 0.000 0.881 68 L CB -0.415 41.688 42.059 0.073 0.000 1.008 68 L HN 0.191 nan 8.230 nan 0.000 0.443 69 Q N 0.456 120.279 119.800 0.038 0.000 2.204 69 Q HA 0.094 4.434 4.340 0.000 0.000 0.209 69 Q C 1.065 177.070 176.000 0.008 0.000 0.861 69 Q CA -0.099 55.715 55.803 0.018 0.000 0.971 69 Q CB 0.298 29.041 28.738 0.008 0.000 1.095 69 Q HN 0.520 nan 8.270 nan 0.000 0.486 70 R N -1.624 118.887 120.500 0.018 0.000 2.424 70 R HA 0.147 4.487 4.340 0.000 0.000 0.175 70 R C -0.060 176.241 176.300 0.002 0.000 0.929 70 R CA -0.333 55.771 56.100 0.007 0.000 1.790 70 R CB -0.007 30.295 30.300 0.004 0.000 1.653 70 R HN 0.062 nan 8.270 nan 0.000 0.487 71 Q N 2.691 122.507 119.800 0.026 0.000 2.810 71 Q HA 0.298 4.638 4.340 0.000 0.000 0.236 71 Q C 0.801 176.739 176.000 -0.104 0.000 1.278 71 Q CA -0.270 55.524 55.803 -0.015 0.000 1.065 71 Q CB 0.901 29.741 28.738 0.170 0.000 1.364 71 Q HN 0.469 nan 8.270 nan 0.000 0.570 72 I N -2.012 118.477 120.570 -0.134 0.000 3.164 72 I HA -0.151 4.019 4.170 0.000 0.000 0.278 72 I C 1.103 177.087 176.117 -0.223 0.000 1.320 72 I CA 0.725 61.944 61.300 -0.135 0.000 1.422 72 I CB -0.058 37.884 38.000 -0.097 0.000 1.066 72 I HN 0.336 nan 8.210 nan 0.000 0.503 73 L N 0.138 121.084 121.223 -0.461 0.000 2.607 73 L HA 0.474 4.814 4.340 0.000 0.000 0.228 73 L C -0.186 176.435 176.870 -0.416 0.000 1.123 73 L CA 0.368 54.908 54.840 -0.499 0.000 0.890 73 L CB -0.118 41.553 42.059 -0.647 0.000 1.103 73 L HN 0.071 nan 8.230 nan 0.000 0.468 74 F N -1.670 118.263 119.950 -0.028 0.000 2.561 74 F HA 0.534 5.061 4.527 0.000 0.000 0.321 74 F C 0.652 176.438 175.800 -0.022 0.000 1.065 74 F CA -1.038 56.946 58.000 -0.028 0.000 0.934 74 F CB 1.744 40.724 39.000 -0.033 0.000 1.215 74 F HN -0.402 nan 8.300 nan 0.000 0.471 75 T N -0.087 114.581 114.554 0.190 0.000 2.940 75 T HA 0.198 4.548 4.350 0.000 0.000 0.288 75 T C 0.908 175.649 174.700 0.068 0.000 1.045 75 T CA -0.376 61.781 62.100 0.094 0.000 1.018 75 T CB 1.918 70.821 68.868 0.059 0.000 1.151 75 T HN 0.661 nan 8.240 nan 0.000 0.529 76 T N 1.717 116.297 114.554 0.044 0.000 2.652 76 T HA -0.125 4.225 4.350 0.000 0.000 0.267 76 T C 1.575 176.284 174.700 0.016 0.000 1.039 76 T CA 1.654 63.771 62.100 0.028 0.000 1.153 76 T CB -0.285 68.596 68.868 0.022 0.000 0.863 76 T HN 0.642 nan 8.240 nan 0.000 0.428 77 E N 0.944 121.154 120.200 0.016 0.000 2.448 77 E HA -0.138 4.212 4.350 0.000 0.000 0.203 77 E C 1.218 177.818 176.600 -0.000 0.000 1.046 77 E CA 0.711 57.116 56.400 0.008 0.000 0.871 77 E CB -0.072 29.635 29.700 0.011 0.000 0.790 77 E HN 0.500 nan 8.360 nan 0.000 0.545 78 D N 0.264 120.664 120.400 -0.001 0.000 2.349 78 D HA 0.071 4.711 4.640 0.000 0.000 0.214 78 D C 0.663 176.907 176.300 -0.093 0.000 1.063 78 D CA 0.046 54.027 54.000 -0.033 0.000 0.847 78 D CB 0.400 41.199 40.800 -0.001 0.000 0.933 78 D HN 0.174 nan 8.370 nan 0.000 0.513 79 I N 1.761 122.291 120.570 -0.067 0.000 2.932 79 I HA -0.182 3.988 4.170 0.000 0.000 0.295 79 I C 1.111 177.183 176.117 -0.074 0.000 1.227 79 I CA 0.574 61.827 61.300 -0.078 0.000 1.429 79 I CB 0.368 38.357 38.000 -0.019 0.000 1.339 79 I HN -0.033 nan 8.210 nan 0.000 0.589 80 D N 1.502 121.851 120.400 -0.085 0.000 2.758 80 D HA -0.220 4.420 4.640 0.000 0.000 0.191 80 D C 0.650 176.895 176.300 -0.092 0.000 1.036 80 D CA 1.271 55.239 54.000 -0.053 0.000 1.030 80 D CB -0.459 40.337 40.800 -0.006 0.000 1.109 80 D HN 0.604 nan 8.370 nan 0.000 0.430 81 R N 1.502 121.927 120.500 -0.125 0.000 2.390 81 R HA 0.265 4.605 4.340 0.000 0.000 0.291 81 R C -2.269 173.926 176.300 -0.176 0.000 1.070 81 R CA -1.132 54.899 56.100 -0.116 0.000 1.014 81 R CB 0.989 31.231 30.300 -0.097 0.000 1.007 81 R HN -0.072 nan 8.270 nan 0.000 0.466 82 P HA -0.012 nan 4.420 nan 0.000 0.268 82 P C -0.642 176.563 177.300 -0.159 0.000 1.205 82 P CA 0.133 63.151 63.100 -0.137 0.000 0.771 82 P CB 0.953 32.609 31.700 -0.073 0.000 0.858 83 K N 1.877 122.159 120.400 -0.196 0.000 1.985 83 K HA -0.129 4.191 4.320 0.000 0.000 0.210 83 K C 2.368 179.005 176.600 0.063 0.000 1.047 83 K CA 2.295 58.497 56.287 -0.141 0.000 0.932 83 K CB -0.707 31.738 32.500 -0.092 0.000 0.716 83 K HN 0.577 nan 8.250 nan 0.000 0.439 84 S N 1.228 116.952 115.700 0.041 0.000 2.392 84 S HA -0.334 4.136 4.470 0.000 0.000 0.232 84 S C 2.185 176.814 174.600 0.047 0.000 1.041 84 S CA 1.812 60.044 58.200 0.053 0.000 1.026 84 S CB -0.408 62.809 63.200 0.027 0.000 0.845 84 S HN 0.393 nan 8.310 nan 0.000 0.465 85 Q N 0.865 120.680 119.800 0.024 0.000 1.994 85 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 85 Q C 2.195 178.222 176.000 0.044 0.000 0.976 85 Q CA 1.862 57.678 55.803 0.021 0.000 0.828 85 Q CB -0.352 28.386 28.738 -0.000 0.000 0.894 85 Q HN 0.487 nan 8.270 nan 0.000 0.432 86 V N 1.082 121.029 119.914 0.054 0.000 2.380 86 V HA -0.300 3.820 4.120 0.000 0.000 0.251 86 V C 2.346 178.535 176.094 0.158 0.000 1.063 86 V CA 1.957 64.320 62.300 0.104 0.000 1.055 86 V CB -0.771 31.124 31.823 0.120 0.000 0.657 86 V HN 0.356 nan 8.190 nan 0.000 0.455 87 S N -0.519 115.300 115.700 0.199 0.000 2.349 87 S HA -0.307 4.163 4.470 0.000 0.000 0.216 87 S C 2.017 176.649 174.600 0.054 0.000 1.033 87 S CA 1.806 60.082 58.200 0.128 0.000 1.021 87 S CB -0.544 62.731 63.200 0.125 0.000 0.968 87 S HN 0.700 nan 8.310 nan 0.000 0.426 88 Q N 0.923 120.752 119.800 0.048 0.000 2.173 88 Q HA -0.288 4.052 4.340 0.000 0.000 0.208 88 Q C 2.238 178.252 176.000 0.023 0.000 0.989 88 Q CA 1.802 57.622 55.803 0.028 0.000 0.872 88 Q CB -0.218 28.536 28.738 0.026 0.000 0.909 88 Q HN 0.647 nan 8.270 nan 0.000 0.420 89 Q N -0.343 119.476 119.800 0.031 0.000 2.049 89 Q HA -0.186 4.154 4.340 0.000 0.000 0.198 89 Q C 2.139 178.150 176.000 0.018 0.000 0.971 89 Q CA 1.429 57.246 55.803 0.024 0.000 0.833 89 Q CB 0.010 28.765 28.738 0.029 0.000 0.896 89 Q HN 0.135 nan 8.270 nan 0.000 0.434 90 R N 0.170 120.684 120.500 0.023 0.000 2.115 90 R HA -0.004 4.336 4.340 0.000 0.000 0.226 90 R C 1.919 178.209 176.300 -0.016 0.000 1.100 90 R CA 1.106 57.208 56.100 0.004 0.000 0.980 90 R CB -0.343 29.959 30.300 0.004 0.000 0.875 90 R HN 0.335 nan 8.270 nan 0.000 0.445 91 L N -0.827 120.388 121.223 -0.014 0.000 2.072 91 L HA -0.059 4.281 4.340 0.000 0.000 0.205 91 L C 1.872 178.738 176.870 -0.008 0.000 1.079 91 L CA 1.591 56.419 54.840 -0.020 0.000 0.752 91 L CB -0.503 41.546 42.059 -0.017 0.000 0.906 91 L HN 0.173 nan 8.230 nan 0.000 0.436 92 T N -1.103 113.452 114.554 0.001 0.000 2.946 92 T HA -0.251 4.099 4.350 0.000 0.000 0.271 92 T C 1.760 176.460 174.700 -0.000 0.000 1.104 92 T CA 1.080 63.183 62.100 0.005 0.000 1.114 92 T CB -0.106 68.766 68.868 0.008 0.000 0.867 92 T HN 0.325 nan 8.240 nan 0.000 0.513 93 Q N -0.410 119.387 119.800 -0.006 0.000 2.432 93 Q HA 0.120 4.460 4.340 0.000 0.000 0.205 93 Q C 1.868 177.857 176.000 -0.018 0.000 0.945 93 Q CA 0.342 56.138 55.803 -0.011 0.000 0.924 93 Q CB 0.072 28.804 28.738 -0.011 0.000 1.016 93 Q HN 0.399 nan 8.270 nan 0.000 0.503 94 L N -0.083 121.128 121.223 -0.020 0.000 2.269 94 L HA 0.219 4.559 4.340 0.000 0.000 0.200 94 L C 0.198 177.058 176.870 -0.017 0.000 1.069 94 L CA 1.040 55.863 54.840 -0.027 0.000 0.804 94 L CB 0.533 42.569 42.059 -0.038 0.000 0.987 94 L HN -0.018 nan 8.230 nan 0.000 0.468 95 N N -0.614 118.086 118.700 0.000 0.000 2.664 95 N HA 0.268 5.008 4.740 0.000 0.000 0.257 95 N C -2.314 173.209 175.510 0.020 0.000 1.108 95 N CA -1.494 51.567 53.050 0.018 0.000 0.822 95 N CB 1.542 40.067 38.487 0.063 0.000 1.199 95 N HN -0.005 nan 8.380 nan 0.000 0.529 96 P HA 0.028 nan 4.420 nan 0.000 0.219 96 P C 0.267 177.580 177.300 0.021 0.000 1.150 96 P CA 0.822 63.928 63.100 0.010 0.000 0.814 96 P CB 0.385 32.085 31.700 -0.000 0.000 0.787 97 D N -0.653 119.763 120.400 0.027 0.000 2.390 97 D HA 0.003 4.643 4.640 0.000 0.000 0.235 97 D C 0.778 177.120 176.300 0.071 0.000 1.040 97 D CA 0.801 54.829 54.000 0.046 0.000 0.923 97 D CB -0.019 40.809 40.800 0.046 0.000 0.886 97 D HN 0.285 nan 8.370 nan 0.000 0.532 98 I N 0.015 120.623 120.570 0.063 0.000 2.785 98 I HA 0.131 4.301 4.170 0.000 0.000 0.302 98 I C 0.070 176.209 176.117 0.037 0.000 1.069 98 I CA -1.082 60.254 61.300 0.059 0.000 1.045 98 I CB 2.631 40.674 38.000 0.071 0.000 1.236 98 I HN -0.340 nan 8.210 nan 0.000 0.429 99 Q N 5.494 125.312 119.800 0.030 0.000 2.314 99 Q HA 0.497 4.837 4.340 0.000 0.000 0.257 99 Q C -1.758 174.254 176.000 0.020 0.000 0.975 99 Q CA -0.378 55.438 55.803 0.022 0.000 0.933 99 Q CB 0.768 29.517 28.738 0.019 0.000 1.195 99 Q HN 0.498 nan 8.270 nan 0.000 0.426 100 L N 3.903 125.137 121.223 0.018 0.000 2.325 100 L HA 0.482 4.822 4.340 0.000 0.000 0.281 100 L C -0.495 176.384 176.870 0.015 0.000 1.004 100 L CA -0.840 54.010 54.840 0.017 0.000 0.823 100 L CB 1.820 43.889 42.059 0.016 0.000 1.236 100 L HN 0.565 nan 8.230 nan 0.000 0.415 101 T N 2.333 116.896 114.554 0.015 0.000 2.756 101 T HA 0.567 4.917 4.350 0.000 0.000 0.290 101 T C 0.498 175.208 174.700 0.016 0.000 0.985 101 T CA -0.352 61.756 62.100 0.015 0.000 0.955 101 T CB 1.676 70.552 68.868 0.013 0.000 0.930 101 T HN 0.707 nan 8.240 nan 0.000 0.451 102 A N 2.950 125.780 122.820 0.016 0.000 2.262 102 A HA 0.797 5.117 4.320 0.000 0.000 0.273 102 A C -0.223 177.370 177.584 0.016 0.000 1.202 102 A CA -0.364 51.684 52.037 0.019 0.000 0.811 102 A CB 0.137 19.147 19.000 0.017 0.000 1.159 102 A HN 0.769 nan 8.150 nan 0.000 0.505 103 L N -1.244 119.988 121.223 0.015 0.000 3.566 103 L HA 0.161 4.501 4.340 0.000 0.000 0.216 103 L C -0.524 176.352 176.870 0.010 0.000 1.010 103 L CA 0.209 55.056 54.840 0.012 0.000 1.341 103 L CB -0.224 41.843 42.059 0.013 0.000 1.688 103 L HN 0.770 nan 8.230 nan 0.000 0.708 104 Q N 2.778 122.581 119.800 0.006 0.000 2.600 104 Q HA 0.246 4.586 4.340 0.000 0.000 0.276 104 Q C -0.466 175.535 176.000 0.002 0.000 1.006 104 Q CA 0.217 56.020 55.803 0.001 0.000 0.942 104 Q CB 0.198 28.933 28.738 -0.005 0.000 1.383 104 Q HN 0.590 nan 8.270 nan 0.000 0.414 105 Q N 0.147 119.950 119.800 0.005 0.000 2.397 105 Q HA 0.406 4.746 4.340 0.000 0.000 0.275 105 Q C -0.728 175.276 176.000 0.007 0.000 1.090 105 Q CA -0.898 54.908 55.803 0.005 0.000 0.809 105 Q CB 2.252 30.994 28.738 0.006 0.000 1.362 105 Q HN 0.209 nan 8.270 nan 0.000 0.431 106 R N 1.648 122.152 120.500 0.006 0.000 2.288 106 R HA 0.177 4.517 4.340 0.000 0.000 0.330 106 R C -0.316 175.988 176.300 0.007 0.000 1.069 106 R CA -0.063 56.041 56.100 0.007 0.000 0.941 106 R CB 0.156 30.460 30.300 0.007 0.000 0.998 106 R HN 0.417 nan 8.270 nan 0.000 0.452 107 L N 4.872 126.099 121.223 0.007 0.000 2.415 107 L HA 0.063 4.403 4.340 0.000 0.000 0.269 107 L C 0.712 177.587 176.870 0.008 0.000 1.244 107 L CA -0.056 54.789 54.840 0.008 0.000 1.113 107 L CB -0.694 41.370 42.059 0.009 0.000 1.352 107 L HN 0.640 nan 8.230 nan 0.000 0.433 108 T N -1.432 113.127 114.554 0.008 0.000 2.943 108 T HA 0.688 5.038 4.350 0.000 0.000 0.284 108 T C 1.019 175.725 174.700 0.010 0.000 1.015 108 T CA -0.000 62.105 62.100 0.009 0.000 1.042 108 T CB 2.256 71.129 68.868 0.009 0.000 1.055 108 T HN 0.617 nan 8.240 nan 0.000 0.500 109 G N 2.174 110.980 108.800 0.011 0.000 2.660 109 G HA2 -0.356 3.604 3.960 0.000 0.000 0.338 109 G HA3 -0.356 3.604 3.960 0.000 0.000 0.338 109 G C 0.958 175.866 174.900 0.013 0.000 1.336 109 G CA 0.830 45.938 45.100 0.012 0.000 0.990 109 G HN 0.814 nan 8.290 nan 0.000 0.537 110 E N 0.368 120.576 120.200 0.013 0.000 2.068 110 E HA -0.259 4.091 4.350 0.000 0.000 0.207 110 E C 3.067 179.675 176.600 0.014 0.000 1.032 110 E CA 2.312 58.720 56.400 0.013 0.000 0.839 110 E CB -1.266 28.441 29.700 0.012 0.000 0.758 110 E HN 1.034 nan 8.360 nan 0.000 0.457 111 A N 1.266 124.093 122.820 0.012 0.000 1.915 111 A HA -0.246 4.074 4.320 0.000 0.000 0.220 111 A C 2.315 179.907 177.584 0.013 0.000 1.198 111 A CA 2.095 54.139 52.037 0.012 0.000 0.647 111 A CB -0.851 18.155 19.000 0.010 0.000 0.825 111 A HN 0.263 nan 8.150 nan 0.000 0.456 112 L N -0.297 120.934 121.223 0.014 0.000 1.976 112 L HA -0.150 4.190 4.340 0.000 0.000 0.209 112 L C 2.309 179.191 176.870 0.020 0.000 1.071 112 L CA 2.553 57.402 54.840 0.015 0.000 0.746 112 L CB -0.668 41.399 42.059 0.013 0.000 0.890 112 L HN 0.397 nan 8.230 nan 0.000 0.432 113 K N -0.210 120.202 120.400 0.021 0.000 2.107 113 K HA -0.246 4.074 4.320 0.000 0.000 0.211 113 K C 1.780 178.395 176.600 0.026 0.000 1.049 113 K CA 1.935 58.238 56.287 0.026 0.000 0.927 113 K CB -0.548 31.966 32.500 0.024 0.000 0.714 113 K HN 0.536 nan 8.250 nan 0.000 0.452 114 D N 0.469 120.881 120.400 0.021 0.000 2.081 114 D HA -0.144 4.496 4.640 0.000 0.000 0.194 114 D C 2.014 178.326 176.300 0.020 0.000 0.986 114 D CA 1.516 55.527 54.000 0.019 0.000 0.837 114 D CB -0.393 40.416 40.800 0.016 0.000 0.985 114 D HN 0.204 nan 8.370 nan 0.000 0.448 115 A N 1.087 123.918 122.820 0.019 0.000 1.997 115 A HA -0.181 4.139 4.320 0.000 0.000 0.221 115 A C 2.581 180.179 177.584 0.023 0.000 1.172 115 A CA 1.523 53.572 52.037 0.019 0.000 0.645 115 A CB -0.845 18.165 19.000 0.017 0.000 0.813 115 A HN 0.152 nan 8.150 nan 0.000 0.454 116 V N -0.351 119.579 119.914 0.028 0.000 2.223 116 V HA -0.252 3.868 4.120 0.000 0.000 0.244 116 V C 3.079 179.197 176.094 0.039 0.000 1.045 116 V CA 2.110 64.432 62.300 0.037 0.000 1.000 116 V CB -1.428 30.421 31.823 0.045 0.000 0.635 116 V HN 0.633 nan 8.190 nan 0.000 0.445 117 A N 0.210 123.053 122.820 0.037 0.000 1.892 117 A HA -0.229 4.091 4.320 0.000 0.000 0.218 117 A C 2.016 179.615 177.584 0.024 0.000 1.188 117 A CA 1.598 53.655 52.037 0.034 0.000 0.631 117 A CB -0.601 18.417 19.000 0.031 0.000 0.822 117 A HN 0.572 nan 8.150 nan 0.000 0.447 118 R N -0.052 120.460 120.500 0.021 0.000 3.457 118 R HA 0.339 4.679 4.340 0.000 0.000 0.218 118 R C -0.242 176.067 176.300 0.015 0.000 1.833 118 R CA 0.419 56.529 56.100 0.016 0.000 1.554 118 R CB -0.807 29.501 30.300 0.015 0.000 1.143 118 R HN 0.456 nan 8.270 nan 0.000 0.557 119 A N -0.051 122.780 122.820 0.017 0.000 2.513 119 A HA 0.196 4.516 4.320 0.000 0.000 0.296 119 A C -0.326 177.267 177.584 0.015 0.000 1.052 119 A CA -0.898 51.149 52.037 0.016 0.000 0.714 119 A CB 1.311 20.324 19.000 0.021 0.000 1.279 119 A HN 0.105 nan 8.150 nan 0.000 0.397 120 D N 0.223 120.627 120.400 0.007 0.000 2.178 120 D HA 0.052 4.692 4.640 0.000 0.000 0.202 120 D C 0.441 176.745 176.300 0.007 0.000 0.974 120 D CA 1.848 55.848 54.000 0.001 0.000 0.841 120 D CB 0.283 41.079 40.800 -0.007 0.000 0.953 120 D HN 0.308 nan 8.370 nan 0.000 0.478 121 V N 0.385 120.308 119.914 0.015 0.000 3.012 121 V HA 0.294 4.414 4.120 0.000 0.000 0.307 121 V C -0.561 175.551 176.094 0.031 0.000 1.166 121 V CA -0.894 61.421 62.300 0.025 0.000 0.974 121 V CB 3.162 34.994 31.823 0.016 0.000 1.040 121 V HN -0.289 nan 8.190 nan 0.000 0.428 122 V N 4.707 124.648 119.914 0.044 0.000 2.407 122 V HA 0.475 4.595 4.120 0.000 0.000 0.291 122 V C -0.405 175.708 176.094 0.032 0.000 1.018 122 V CA -0.445 61.878 62.300 0.038 0.000 0.842 122 V CB 1.668 33.518 31.823 0.046 0.000 0.996 122 V HN 0.637 nan 8.190 nan 0.000 0.426 123 L N 3.783 125.019 121.223 0.021 0.000 2.265 123 L HA 0.441 4.781 4.340 0.000 0.000 0.288 123 L C -0.008 176.863 176.870 0.002 0.000 1.058 123 L CA -0.356 54.493 54.840 0.015 0.000 0.809 123 L CB 1.317 43.386 42.059 0.015 0.000 1.179 123 L HN 0.662 nan 8.230 nan 0.000 0.429 124 D N 2.471 122.862 120.400 -0.013 0.000 2.317 124 D HA 0.142 4.782 4.640 0.000 0.000 0.252 124 D C -0.083 176.200 176.300 -0.030 0.000 1.174 124 D CA -0.146 53.831 54.000 -0.039 0.000 0.866 124 D CB 0.951 41.697 40.800 -0.090 0.000 1.127 124 D HN 0.474 nan 8.370 nan 0.000 0.467 125 C N 3.293 122.581 119.300 -0.020 0.000 3.226 125 C HA 0.234 4.694 4.460 0.000 0.000 0.258 125 C C 0.153 175.138 174.990 -0.008 0.000 1.688 125 C CA -0.254 58.759 59.018 -0.009 0.000 1.774 125 C CB -0.983 26.760 27.740 0.005 0.000 3.167 125 C HN 0.756 nan 8.230 nan 0.000 0.509 126 T N -2.000 112.540 114.554 -0.023 0.000 2.853 126 T HA 0.246 4.596 4.350 0.000 0.000 0.317 126 T C -0.125 174.556 174.700 -0.032 0.000 1.059 126 T CA -0.111 61.978 62.100 -0.019 0.000 0.954 126 T CB 0.656 69.511 68.868 -0.022 0.000 0.994 126 T HN 0.139 nan 8.240 nan 0.000 0.479 127 D N 3.349 123.736 120.400 -0.020 0.000 2.906 127 D HA 0.013 4.653 4.640 0.000 0.000 0.237 127 D C 0.048 176.330 176.300 -0.031 0.000 1.201 127 D CA 0.473 54.456 54.000 -0.028 0.000 0.998 127 D CB -0.262 40.529 40.800 -0.016 0.000 1.183 127 D HN 0.624 nan 8.370 nan 0.000 0.436 128 N N 0.531 119.209 118.700 -0.038 0.000 2.461 128 N HA 0.092 4.832 4.740 0.000 0.000 0.284 128 N C 0.533 176.019 175.510 -0.039 0.000 1.049 128 N CA -0.530 52.503 53.050 -0.028 0.000 0.889 128 N CB 1.345 39.824 38.487 -0.014 0.000 1.365 128 N HN -0.229 nan 8.380 nan 0.000 0.499 129 M N 3.880 123.465 119.600 -0.025 0.000 2.358 129 M HA 0.137 4.617 4.480 0.000 0.000 0.264 129 M C 1.390 177.710 176.300 0.033 0.000 1.064 129 M CA 1.538 56.839 55.300 0.001 0.000 1.093 129 M CB -0.377 32.243 32.600 0.032 0.000 1.401 129 M HN 0.702 nan 8.290 nan 0.000 0.440 130 A N -0.927 121.907 122.820 0.024 0.000 1.825 130 A HA -0.139 4.181 4.320 0.000 0.000 0.214 130 A C 2.165 179.756 177.584 0.012 0.000 1.206 130 A CA 2.317 54.372 52.037 0.030 0.000 0.609 130 A CB -1.435 17.579 19.000 0.024 0.000 0.851 130 A HN 0.489 nan 8.150 nan 0.000 0.445 131 T N -0.501 114.050 114.554 -0.006 0.000 2.684 131 T HA -0.198 4.152 4.350 0.000 0.000 0.267 131 T C 2.047 176.723 174.700 -0.041 0.000 1.036 131 T CA 1.662 63.752 62.100 -0.017 0.000 1.148 131 T CB -0.323 68.533 68.868 -0.020 0.000 0.863 131 T HN 0.518 nan 8.240 nan 0.000 0.436 132 R N 0.658 121.111 120.500 -0.078 0.000 2.112 132 R HA -0.181 4.159 4.340 0.000 0.000 0.242 132 R C 2.556 178.779 176.300 -0.128 0.000 1.137 132 R CA 1.597 57.598 56.100 -0.164 0.000 0.944 132 R CB -0.214 29.909 30.300 -0.295 0.000 0.857 132 R HN 0.262 nan 8.270 nan 0.000 0.435 133 Q N 0.220 120.001 119.800 -0.032 0.000 2.181 133 Q HA -0.217 4.123 4.340 0.000 0.000 0.205 133 Q C 1.801 177.812 176.000 0.019 0.000 0.980 133 Q CA 1.788 57.621 55.803 0.050 0.000 0.862 133 Q CB -0.107 28.701 28.738 0.118 0.000 0.905 133 Q HN 0.576 nan 8.270 nan 0.000 0.429 134 E N -0.051 120.150 120.200 0.003 0.000 2.152 134 E HA -0.090 4.260 4.350 0.000 0.000 0.192 134 E C 1.917 178.512 176.600 -0.009 0.000 0.983 134 E CA 0.357 56.758 56.400 0.002 0.000 0.818 134 E CB 0.037 29.739 29.700 0.004 0.000 0.758 134 E HN 0.322 nan 8.360 nan 0.000 0.467 135 I N 1.216 121.771 120.570 -0.025 0.000 2.439 135 I HA -0.193 3.977 4.170 0.000 0.000 0.251 135 I C 2.308 178.407 176.117 -0.029 0.000 1.139 135 I CA 0.787 62.071 61.300 -0.026 0.000 1.438 135 I CB -0.310 37.663 38.000 -0.046 0.000 1.085 135 I HN 0.184 nan 8.210 nan 0.000 0.427 136 N N 1.327 119.998 118.700 -0.049 0.000 2.188 136 N HA -0.138 4.602 4.740 0.000 0.000 0.184 136 N C 1.799 177.259 175.510 -0.083 0.000 1.018 136 N CA 1.581 54.591 53.050 -0.067 0.000 0.858 136 N CB -0.022 38.455 38.487 -0.016 0.000 0.989 136 N HN 0.314 nan 8.380 nan 0.000 0.426 137 A N 0.779 123.574 122.820 -0.041 0.000 1.834 137 A HA 0.014 4.334 4.320 0.000 0.000 0.216 137 A C 2.398 179.979 177.584 -0.006 0.000 1.203 137 A CA 2.310 54.328 52.037 -0.032 0.000 0.621 137 A CB -1.651 17.344 19.000 -0.008 0.000 0.841 137 A HN 0.428 nan 8.150 nan 0.000 0.446 138 A N -0.842 121.986 122.820 0.014 0.000 1.870 138 A HA -0.328 3.992 4.320 0.000 0.000 0.219 138 A C 2.338 179.969 177.584 0.078 0.000 1.224 138 A CA 2.230 54.291 52.037 0.040 0.000 0.650 138 A CB -1.673 17.347 19.000 0.034 0.000 0.836 138 A HN 0.755 nan 8.150 nan 0.000 0.454 139 C N -1.534 117.817 119.300 0.084 0.000 2.398 139 C HA -0.091 4.369 4.460 0.000 0.000 0.279 139 C C 2.747 177.951 174.990 0.357 0.000 1.250 139 C CA 1.309 60.434 59.018 0.180 0.000 1.786 139 C CB -1.375 26.462 27.740 0.161 0.000 2.018 139 C HN 0.483 nan 8.230 nan 0.000 0.494 140 V N 0.221 120.238 119.914 0.172 0.000 2.500 140 V HA 0.016 4.136 4.120 0.000 0.000 0.243 140 V C 2.429 178.727 176.094 0.340 0.000 1.039 140 V CA 1.717 64.170 62.300 0.255 0.000 1.053 140 V CB -0.894 30.696 31.823 -0.388 0.000 0.695 140 V HN 0.517 nan 8.190 nan 0.000 0.463 141 A N -0.655 122.260 122.820 0.159 0.000 2.239 141 A HA 0.196 4.516 4.320 0.000 0.000 0.209 141 A C 1.356 179.017 177.584 0.128 0.000 1.171 141 A CA 0.864 52.976 52.037 0.126 0.000 0.768 141 A CB -0.322 18.719 19.000 0.069 0.000 0.790 141 A HN 0.534 nan 8.150 nan 0.000 0.478 142 L N -1.020 120.301 121.223 0.164 0.000 3.425 142 L HA 0.174 4.514 4.340 0.000 0.000 0.330 142 L C -0.376 176.568 176.870 0.124 0.000 1.317 142 L CA -0.570 54.340 54.840 0.118 0.000 0.940 142 L CB -0.082 42.030 42.059 0.089 0.000 1.378 142 L HN 0.139 nan 8.230 nan 0.000 0.611 143 N N 2.303 121.105 118.700 0.169 0.000 2.712 143 N HA -0.167 4.573 4.740 0.000 0.000 0.261 143 N C 0.208 175.711 175.510 -0.011 0.000 0.950 143 N CA 1.598 54.676 53.050 0.046 0.000 0.821 143 N CB -0.714 37.733 38.487 -0.066 0.000 0.919 143 N HN 0.559 nan 8.380 nan 0.000 0.551 144 T N -2.642 111.976 114.554 0.105 0.000 2.792 144 T HA 0.512 4.862 4.350 0.000 0.000 0.280 144 T C -2.688 172.097 174.700 0.142 0.000 0.990 144 T CA -2.211 59.931 62.100 0.071 0.000 0.960 144 T CB 2.718 71.633 68.868 0.078 0.000 0.939 144 T HN -0.196 nan 8.240 nan 0.000 0.439 145 P HA 0.146 nan 4.420 nan 0.000 0.264 145 P C -0.917 176.490 177.300 0.178 0.000 1.179 145 P CA -0.462 62.706 63.100 0.113 0.000 0.763 145 P CB 0.279 31.996 31.700 0.029 0.000 0.806 146 L N 5.072 126.439 121.223 0.239 0.000 2.372 146 L HA 0.456 4.796 4.340 0.000 0.000 0.273 146 L C -1.120 175.822 176.870 0.120 0.000 0.989 146 L CA -0.226 54.710 54.840 0.160 0.000 0.841 146 L CB 0.600 42.750 42.059 0.152 0.000 1.225 146 L HN 0.249 nan 8.230 nan 0.000 0.414 147 I N 4.298 124.912 120.570 0.073 0.000 2.307 147 I HA 0.288 4.458 4.170 0.000 0.000 0.289 147 I C 0.101 176.239 176.117 0.034 0.000 1.021 147 I CA -0.191 61.144 61.300 0.058 0.000 1.224 147 I CB 1.516 39.542 38.000 0.042 0.000 1.376 147 I HN 0.596 nan 8.210 nan 0.000 0.470 148 T N 5.310 119.884 114.554 0.033 0.000 2.856 148 T HA 0.842 5.192 4.350 0.000 0.000 0.283 148 T C -0.625 174.088 174.700 0.022 0.000 1.008 148 T CA -0.339 61.757 62.100 -0.007 0.000 0.997 148 T CB 1.474 70.291 68.868 -0.084 0.000 0.992 148 T HN 0.704 nan 8.240 nan 0.000 0.454 149 A N 2.559 125.382 122.820 0.005 0.000 2.569 149 A HA 0.922 5.242 4.320 0.000 0.000 0.290 149 A C -0.620 176.969 177.584 0.008 0.000 1.136 149 A CA -0.726 51.330 52.037 0.032 0.000 0.710 149 A CB 1.878 20.905 19.000 0.046 0.000 1.303 149 A HN 0.947 nan 8.150 nan 0.000 0.413 150 S N -1.709 114.005 115.700 0.024 0.000 2.552 150 S HA 0.754 5.224 4.470 0.000 0.000 0.272 150 S C -1.537 173.071 174.600 0.013 0.000 1.150 150 S CA 0.265 58.467 58.200 0.003 0.000 0.849 150 S CB 1.555 64.746 63.200 -0.014 0.000 1.113 150 S HN 2.408 nan 8.310 nan 0.000 0.458 151 A N 1.807 124.626 122.820 -0.001 0.000 2.517 151 A HA 0.820 5.140 4.320 0.000 0.000 0.297 151 A C -1.487 176.084 177.584 -0.022 0.000 1.050 151 A CA -0.554 51.481 52.037 -0.003 0.000 0.694 151 A CB 1.676 20.682 19.000 0.011 0.000 1.277 151 A HN 1.445 nan 8.150 nan 0.000 0.400 152 V N 2.737 122.633 119.914 -0.029 0.000 2.711 152 V HA 0.701 4.821 4.120 0.000 0.000 0.304 152 V C 0.691 176.771 176.094 -0.025 0.000 1.097 152 V CA 1.329 63.610 62.300 -0.030 0.000 0.906 152 V CB 1.226 33.033 31.823 -0.026 0.000 1.015 152 V HN 2.929 nan 8.190 nan 0.000 0.427 153 G N 6.348 115.129 108.800 -0.032 0.000 2.595 153 G HA2 -0.326 3.634 3.960 0.000 0.000 0.297 153 G HA3 -0.326 3.634 3.960 0.000 0.000 0.297 153 G C 0.117 174.958 174.900 -0.098 0.000 1.181 153 G CA 1.140 46.247 45.100 0.011 0.000 0.963 153 G HN 1.082 nan 8.290 nan 0.000 0.541 154 F N 3.422 123.306 119.950 -0.110 0.000 2.661 154 F HA 0.507 5.034 4.527 0.000 0.000 0.306 154 F C 1.617 177.259 175.800 -0.264 0.000 1.094 154 F CA 0.260 58.158 58.000 -0.171 0.000 1.254 154 F CB 0.970 39.854 39.000 -0.194 0.000 1.040 154 F HN 0.611 nan 8.300 nan 0.000 0.562 155 G N -0.057 108.714 108.800 -0.049 0.000 2.367 155 G HA2 0.541 4.501 3.960 0.000 0.000 0.314 155 G HA3 0.541 4.501 3.960 0.000 0.000 0.314 155 G C -0.413 174.449 174.900 -0.064 0.000 1.130 155 G CA -0.530 44.503 45.100 -0.112 0.000 0.864 155 G HN 0.236 nan 8.290 nan 0.000 0.486 156 G N 0.003 108.772 108.800 -0.051 0.000 2.571 156 G HA2 0.612 4.572 3.960 0.000 0.000 0.304 156 G HA3 0.612 4.572 3.960 0.000 0.000 0.304 156 G C -1.093 173.839 174.900 0.053 0.000 1.314 156 G CA -0.470 44.656 45.100 0.042 0.000 0.975 156 G HN 0.587 nan 8.290 nan 0.000 0.485 157 Q N -0.299 119.547 119.800 0.078 0.000 2.372 157 Q HA 0.638 4.978 4.340 0.000 0.000 0.273 157 Q C -1.821 174.257 176.000 0.129 0.000 1.078 157 Q CA -0.848 55.016 55.803 0.101 0.000 0.806 157 Q CB 2.969 31.747 28.738 0.067 0.000 1.332 157 Q HN 0.445 nan 8.270 nan 0.000 0.435 158 L N 2.857 124.176 121.223 0.160 0.000 2.493 158 L HA 0.632 4.972 4.340 0.000 0.000 0.265 158 L C -1.969 174.983 176.870 0.136 0.000 0.954 158 L CA -0.086 54.840 54.840 0.145 0.000 0.844 158 L CB 2.181 44.342 42.059 0.171 0.000 1.302 158 L HN 0.738 nan 8.230 nan 0.000 0.405 159 M N 4.954 124.626 119.600 0.120 0.000 2.324 159 M HA 0.536 5.016 4.480 0.000 0.000 0.288 159 M C -1.418 174.949 176.300 0.112 0.000 1.097 159 M CA -0.643 54.734 55.300 0.128 0.000 0.928 159 M CB 2.474 35.178 32.600 0.174 0.000 1.648 159 M HN 0.262 nan 8.290 nan 0.000 0.460 160 V N 5.150 125.127 119.914 0.105 0.000 2.313 160 V HA 0.436 4.556 4.120 0.000 0.000 0.278 160 V C -0.578 175.602 176.094 0.143 0.000 1.017 160 V CA -0.435 61.926 62.300 0.102 0.000 0.823 160 V CB 1.170 33.033 31.823 0.066 0.000 1.010 160 V HN 0.680 nan 8.190 nan 0.000 0.443 161 L N 5.789 127.132 121.223 0.200 0.000 2.277 161 L HA 0.470 4.810 4.340 0.000 0.000 0.284 161 L C 0.656 177.789 176.870 0.438 0.000 1.028 161 L CA -0.301 54.742 54.840 0.340 0.000 0.835 161 L CB 1.548 43.813 42.059 0.342 0.000 1.215 161 L HN 0.696 nan 8.230 nan 0.000 0.425 162 T N -0.363 114.329 114.554 0.230 0.000 2.882 162 T HA 0.330 4.680 4.350 0.000 0.000 0.287 162 T C -1.827 172.515 174.700 -0.597 0.000 0.992 162 T CA -1.888 60.172 62.100 -0.067 0.000 1.076 162 T CB 1.696 70.521 68.868 -0.072 0.000 0.961 162 T HN 0.202 nan 8.240 nan 0.000 0.490 163 P HA -0.233 nan 4.420 nan 0.000 0.224 163 P C -1.178 175.233 177.300 -1.481 0.000 1.130 163 P CA 2.119 64.375 63.100 -1.407 0.000 0.976 163 P CB -1.188 30.148 31.700 -0.606 0.000 0.781 164 P HA -0.192 nan 4.420 nan 0.000 0.223 164 P C -0.099 177.094 177.300 -0.178 0.000 1.140 164 P CA 1.266 64.147 63.100 -0.367 0.000 0.783 164 P CB -0.887 30.706 31.700 -0.179 0.000 0.759 165 W N -0.425 120.888 121.300 0.021 0.000 5.950 165 W HA -0.228 4.432 4.660 0.000 0.000 0.383 165 W C 1.123 177.655 176.519 0.021 0.000 1.418 165 W CA -0.108 57.252 57.345 0.025 0.000 0.994 165 W CB -2.705 26.771 29.460 0.027 0.000 2.552 165 W HN 0.188 nan 8.180 nan 0.000 1.551 166 E N 0.411 120.719 120.200 0.179 0.000 2.045 166 E HA -0.334 4.016 4.350 0.000 0.000 0.212 166 E C 2.150 178.822 176.600 0.120 0.000 1.039 166 E CA 2.017 58.482 56.400 0.109 0.000 0.860 166 E CB -0.218 29.520 29.700 0.063 0.000 0.776 166 E HN 0.383 nan 8.360 nan 0.000 0.467 167 Q N -0.021 119.855 119.800 0.126 0.000 1.447 167 Q HA 0.161 4.501 4.340 0.000 0.000 0.583 167 Q C 1.171 177.239 176.000 0.113 0.000 0.915 167 Q CA 1.291 57.154 55.803 0.100 0.000 0.902 167 Q CB -0.875 27.918 28.738 0.091 0.000 0.981 167 Q HN 0.278 nan 8.270 nan 0.000 0.359 168 G N -0.693 108.172 108.800 0.109 0.000 3.086 168 G HA2 0.496 4.456 3.960 0.000 0.000 0.282 168 G HA3 0.496 4.456 3.960 0.000 0.000 0.282 168 G C -0.662 174.263 174.900 0.041 0.000 1.343 168 G CA -0.148 44.993 45.100 0.068 0.000 0.895 168 G HN 0.693 nan 8.290 nan 0.000 0.557 169 C N -2.751 116.500 119.300 -0.082 0.000 2.547 169 C HA 0.665 5.125 4.460 0.000 0.000 0.411 169 C C 1.510 176.475 174.990 -0.041 0.000 1.424 169 C CA -0.735 58.165 59.018 -0.197 0.000 1.848 169 C CB 0.472 27.955 27.740 -0.429 0.000 2.062 169 C HN 0.732 nan 8.230 nan 0.000 0.504 170 Y N 0.672 120.901 120.300 -0.119 0.000 2.274 170 Y HA -0.006 4.544 4.550 0.000 0.000 0.290 170 Y C 2.821 178.734 175.900 0.021 0.000 1.145 170 Y CA 2.288 60.375 58.100 -0.022 0.000 1.203 170 Y CB -0.347 38.104 38.460 -0.015 0.000 0.984 170 Y HN 0.754 nan 8.280 nan 0.000 0.533 171 R N -1.108 119.417 120.500 0.042 0.000 2.316 171 R HA -0.060 4.280 4.340 0.000 0.000 0.202 171 R C 1.438 177.694 176.300 -0.072 0.000 1.029 171 R CA 0.974 57.072 56.100 -0.003 0.000 1.018 171 R CB -0.565 29.743 30.300 0.013 0.000 0.888 171 R HN 0.392 nan 8.270 nan 0.000 0.471 172 C N -0.081 119.169 119.300 -0.083 0.000 2.562 172 C HA 0.110 4.570 4.460 0.000 0.000 0.266 172 C C 1.790 176.730 174.990 -0.083 0.000 1.382 172 C CA -0.215 58.760 59.018 -0.072 0.000 1.742 172 C CB -0.612 27.099 27.740 -0.047 0.000 1.812 172 C HN 0.509 nan 8.230 nan 0.000 0.559 173 L N -2.000 119.144 121.223 -0.132 0.000 2.526 173 L HA 0.410 4.750 4.340 0.000 0.000 0.210 173 L C 0.388 177.239 176.870 -0.031 0.000 1.048 173 L CA 0.956 55.727 54.840 -0.115 0.000 0.852 173 L CB -0.028 41.901 42.059 -0.217 0.000 1.128 173 L HN 0.485 nan 8.230 nan 0.000 0.482 174 W N 1.533 122.614 121.300 -0.366 0.000 2.485 174 W HA 0.294 4.954 4.660 0.000 0.000 0.297 174 W C -2.101 174.345 176.519 -0.121 0.000 0.999 174 W CA -1.658 55.544 57.345 -0.239 0.000 1.512 174 W CB 1.409 30.697 29.460 -0.287 0.000 1.322 174 W HN 0.004 nan 8.180 nan 0.000 0.419 175 P HA -0.203 nan 4.420 nan 0.000 0.213 175 P C 0.544 177.687 177.300 -0.260 0.000 1.170 175 P CA 1.655 64.574 63.100 -0.301 0.000 0.902 175 P CB 0.253 31.754 31.700 -0.331 0.000 0.789 176 D N -1.969 118.150 120.400 -0.469 0.000 2.325 176 D HA -0.058 4.582 4.640 0.000 0.000 0.237 176 D C 0.724 177.090 176.300 0.111 0.000 1.328 176 D CA 0.484 54.366 54.000 -0.196 0.000 0.918 176 D CB -0.021 40.648 40.800 -0.218 0.000 1.156 176 D HN -0.173 nan 8.370 nan 0.000 0.485 177 N N -0.463 118.347 118.700 0.182 0.000 2.194 177 N HA 0.073 4.813 4.740 0.000 0.000 0.231 177 N C -1.235 174.411 175.510 0.226 0.000 1.247 177 N CA -0.239 52.945 53.050 0.224 0.000 0.884 177 N CB 0.285 38.844 38.487 0.122 0.000 1.146 177 N HN 0.361 nan 8.380 nan 0.000 0.516 178 Q N 0.465 120.442 119.800 0.294 0.000 2.345 178 Q HA 0.259 4.599 4.340 0.000 0.000 0.268 178 Q C -0.686 175.487 176.000 0.288 0.000 1.054 178 Q CA -0.746 55.193 55.803 0.227 0.000 0.835 178 Q CB 1.023 29.859 28.738 0.164 0.000 1.339 178 Q HN 0.116 nan 8.270 nan 0.000 0.447 179 E N 2.613 122.891 120.200 0.130 0.000 2.492 179 E HA 0.013 4.363 4.350 0.000 0.000 0.266 179 E C -2.100 174.546 176.600 0.077 0.000 1.047 179 E CA -0.662 55.756 56.400 0.029 0.000 0.968 179 E CB 0.023 29.723 29.700 0.001 0.000 0.960 179 E HN 0.529 nan 8.360 nan 0.000 0.452 180 P HA 0.080 nan 4.420 nan 0.000 0.318 180 P C -0.027 177.296 177.300 0.040 0.000 1.309 180 P CA -0.303 62.792 63.100 -0.007 0.000 0.736 180 P CB 0.405 31.910 31.700 -0.324 0.000 1.440 181 E N -0.353 119.878 120.200 0.051 0.000 2.422 181 E HA 0.026 4.376 4.350 0.000 0.000 0.267 181 E C 0.463 177.067 176.600 0.006 0.000 1.466 181 E CA 0.097 56.520 56.400 0.039 0.000 1.767 181 E CB -0.965 28.766 29.700 0.053 0.000 1.471 181 E HN 0.224 nan 8.360 nan 0.000 0.446 182 R N -1.261 119.229 120.500 -0.016 0.000 2.572 182 R HA 0.298 4.638 4.340 0.000 0.000 0.370 182 R C 0.569 176.858 176.300 -0.018 0.000 1.005 182 R CA -0.373 55.712 56.100 -0.025 0.000 1.146 182 R CB 0.180 30.448 30.300 -0.053 0.000 1.390 182 R HN -0.062 nan 8.270 nan 0.000 0.553 183 N N 1.218 119.914 118.700 -0.006 0.000 2.092 183 N HA -0.164 4.576 4.740 0.000 0.000 0.189 183 N C 1.711 177.222 175.510 0.002 0.000 1.040 183 N CA 1.582 54.632 53.050 -0.000 0.000 0.845 183 N CB -0.479 38.014 38.487 0.011 0.000 1.017 183 N HN 0.239 nan 8.380 nan 0.000 0.426 184 C N 2.415 121.718 119.300 0.006 0.000 2.388 184 C HA -0.058 4.402 4.460 0.000 0.000 0.277 184 C C 1.263 176.255 174.990 0.004 0.000 1.210 184 C CA 0.138 59.159 59.018 0.006 0.000 1.743 184 C CB -1.059 26.686 27.740 0.007 0.000 2.047 184 C HN 0.305 nan 8.230 nan 0.000 0.458 185 R N 2.131 122.632 120.500 0.002 0.000 3.209 185 R HA -0.060 4.280 4.340 0.000 0.000 0.307 185 R C 0.145 176.449 176.300 0.006 0.000 0.723 185 R CA 0.811 56.912 56.100 0.003 0.000 1.087 185 R CB -1.045 29.253 30.300 -0.004 0.000 0.904 185 R HN 0.738 nan 8.270 nan 0.000 0.383 186 T N 3.226 117.788 114.554 0.013 0.000 2.259 186 T HA -0.195 4.155 4.350 0.000 0.000 0.176 186 T C 1.090 175.795 174.700 0.009 0.000 1.032 186 T CA 1.026 63.136 62.100 0.016 0.000 1.254 186 T CB 0.074 68.962 68.868 0.033 0.000 0.967 186 T HN 0.582 nan 8.240 nan 0.000 0.419 187 A N 3.620 126.443 122.820 0.005 0.000 2.268 187 A HA 0.455 4.775 4.320 0.000 0.000 0.221 187 A C 1.291 178.874 177.584 -0.002 0.000 1.287 187 A CA 0.282 52.319 52.037 0.000 0.000 0.902 187 A CB -0.307 18.693 19.000 0.001 0.000 0.877 187 A HN 0.973 nan 8.150 nan 0.000 0.487 188 G N -1.297 107.502 108.800 -0.002 0.000 2.552 188 G HA2 0.598 4.558 3.960 0.000 0.000 0.324 188 G HA3 0.598 4.558 3.960 0.000 0.000 0.324 188 G C -0.733 174.148 174.900 -0.032 0.000 1.217 188 G CA -0.002 45.091 45.100 -0.011 0.000 0.989 188 G HN 0.816 nan 8.290 nan 0.000 0.490 189 V N -2.132 117.747 119.914 -0.059 0.000 3.048 189 V HA 0.580 4.700 4.120 0.000 0.000 0.303 189 V C -0.410 175.584 176.094 -0.166 0.000 1.214 189 V CA -1.071 61.165 62.300 -0.107 0.000 0.984 189 V CB 1.265 33.045 31.823 -0.071 0.000 1.054 189 V HN 0.602 nan 8.190 nan 0.000 0.430 190 V N 2.742 122.478 119.914 -0.295 0.000 2.461 190 V HA 0.458 4.578 4.120 0.000 0.000 0.275 190 V C 1.734 177.718 176.094 -0.183 0.000 1.047 190 V CA 0.978 63.069 62.300 -0.350 0.000 0.955 190 V CB 0.838 32.227 31.823 -0.723 0.000 0.988 190 V HN 1.208 nan 8.190 nan 0.000 0.471 191 G N 6.324 115.055 108.800 -0.114 0.000 2.586 191 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 191 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 191 G C -0.457 174.424 174.900 -0.032 0.000 1.216 191 G CA 1.175 46.243 45.100 -0.054 0.000 0.786 191 G HN 0.707 nan 8.290 nan 0.000 0.583 192 P HA -0.022 nan 4.420 nan 0.000 0.222 192 P C 1.825 179.158 177.300 0.055 0.000 1.142 192 P CA 0.590 63.704 63.100 0.023 0.000 0.788 192 P CB 0.037 31.759 31.700 0.037 0.000 0.767 193 V N -0.624 119.301 119.914 0.017 0.000 2.331 193 V HA -0.155 3.965 4.120 0.000 0.000 0.242 193 V C 2.440 178.575 176.094 0.069 0.000 1.034 193 V CA 1.777 64.130 62.300 0.088 0.000 1.027 193 V CB -1.202 30.615 31.823 -0.011 0.000 0.667 193 V HN -0.014 nan 8.190 nan 0.000 0.457 194 V N 0.391 120.315 119.914 0.017 0.000 2.490 194 V HA -0.099 4.021 4.120 0.000 0.000 0.250 194 V C 2.482 178.598 176.094 0.037 0.000 1.061 194 V CA 1.997 64.311 62.300 0.024 0.000 1.064 194 V CB -2.021 29.805 31.823 0.006 0.000 0.670 194 V HN 0.459 nan 8.190 nan 0.000 0.461 195 G N 0.675 109.496 108.800 0.034 0.000 2.587 195 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 195 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 195 G C 1.617 176.547 174.900 0.050 0.000 1.240 195 G CA 1.614 46.740 45.100 0.044 0.000 0.794 195 G HN 0.375 nan 8.290 nan 0.000 0.580 196 V N 1.175 121.119 119.914 0.049 0.000 2.277 196 V HA -0.295 3.825 4.120 0.000 0.000 0.253 196 V C 3.052 179.177 176.094 0.052 0.000 1.067 196 V CA 2.285 64.602 62.300 0.029 0.000 1.047 196 V CB -0.435 31.381 31.823 -0.010 0.000 0.649 196 V HN 0.311 nan 8.190 nan 0.000 0.447 197 M N 0.101 119.750 119.600 0.081 0.000 2.065 197 M HA -0.119 4.361 4.480 0.000 0.000 0.259 197 M C 2.388 178.723 176.300 0.058 0.000 1.069 197 M CA 2.330 57.687 55.300 0.095 0.000 1.110 197 M CB -2.085 30.571 32.600 0.094 0.000 1.328 197 M HN 0.443 nan 8.290 nan 0.000 0.405 198 G N -0.431 108.397 108.800 0.047 0.000 2.440 198 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 198 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 198 G C 1.546 176.468 174.900 0.037 0.000 1.154 198 G CA 1.620 46.744 45.100 0.040 0.000 0.767 198 G HN 0.447 nan 8.290 nan 0.000 0.552 199 T N 1.430 116.003 114.554 0.031 0.000 2.684 199 T HA -0.058 4.292 4.350 0.000 0.000 0.267 199 T C 2.397 177.044 174.700 -0.087 0.000 1.036 199 T CA 0.965 63.045 62.100 -0.032 0.000 1.148 199 T CB -0.254 68.550 68.868 -0.106 0.000 0.863 199 T HN 0.145 nan 8.240 nan 0.000 0.436 200 L N 0.803 121.989 121.223 -0.061 0.000 2.131 200 L HA -0.158 4.182 4.340 0.000 0.000 0.210 200 L C 2.869 179.716 176.870 -0.038 0.000 1.092 200 L CA 1.315 56.114 54.840 -0.069 0.000 0.759 200 L CB -0.605 41.430 42.059 -0.040 0.000 0.903 200 L HN 0.380 nan 8.230 nan 0.000 0.435 201 Q N -0.424 119.373 119.800 -0.004 0.000 2.170 201 Q HA -0.189 4.151 4.340 0.000 0.000 0.203 201 Q C 2.430 178.428 176.000 -0.004 0.000 0.976 201 Q CA 1.494 57.301 55.803 0.007 0.000 0.858 201 Q CB -0.210 28.540 28.738 0.020 0.000 0.907 201 Q HN 0.574 nan 8.270 nan 0.000 0.433 202 A N 0.873 123.689 122.820 -0.008 0.000 1.898 202 A HA -0.164 4.156 4.320 0.000 0.000 0.216 202 A C 2.021 179.585 177.584 -0.034 0.000 1.181 202 A CA 1.024 53.060 52.037 -0.003 0.000 0.620 202 A CB -0.547 18.472 19.000 0.031 0.000 0.819 202 A HN 0.337 nan 8.150 nan 0.000 0.442 203 L N -0.085 121.094 121.223 -0.073 0.000 2.046 203 L HA -0.133 4.207 4.340 0.000 0.000 0.208 203 L C 2.058 178.891 176.870 -0.062 0.000 1.077 203 L CA 2.272 57.059 54.840 -0.088 0.000 0.747 203 L CB -0.699 41.284 42.059 -0.126 0.000 0.896 203 L HN 0.348 nan 8.230 nan 0.000 0.432 204 E N -0.189 119.982 120.200 -0.048 0.000 2.152 204 E HA -0.064 4.286 4.350 0.000 0.000 0.192 204 E C 2.202 178.790 176.600 -0.019 0.000 0.983 204 E CA 1.098 57.479 56.400 -0.032 0.000 0.818 204 E CB -0.410 29.280 29.700 -0.016 0.000 0.758 204 E HN 0.605 nan 8.360 nan 0.000 0.467 205 A N 1.264 124.076 122.820 -0.014 0.000 1.873 205 A HA -0.130 4.190 4.320 0.000 0.000 0.215 205 A C 2.333 179.907 177.584 -0.017 0.000 1.186 205 A CA 0.988 53.021 52.037 -0.007 0.000 0.616 205 A CB -0.631 18.370 19.000 0.001 0.000 0.823 205 A HN 0.142 nan 8.150 nan 0.000 0.442 206 I N -0.435 120.120 120.570 -0.024 0.000 2.058 206 I HA -0.328 3.842 4.170 0.000 0.000 0.235 206 I C 2.489 178.586 176.117 -0.034 0.000 1.053 206 I CA 1.982 63.264 61.300 -0.032 0.000 1.313 206 I CB -0.407 37.571 38.000 -0.036 0.000 1.039 206 I HN 0.276 nan 8.210 nan 0.000 0.396 207 K N 0.251 120.628 120.400 -0.038 0.000 2.097 207 K HA -0.290 4.030 4.320 0.000 0.000 0.214 207 K C 2.038 178.619 176.600 -0.031 0.000 1.052 207 K CA 1.872 58.137 56.287 -0.037 0.000 0.932 207 K CB -0.488 31.988 32.500 -0.040 0.000 0.716 207 K HN 0.173 nan 8.250 nan 0.000 0.455 208 L N 0.978 122.186 121.223 -0.026 0.000 1.994 208 L HA -0.175 4.165 4.340 0.000 0.000 0.208 208 L C 2.041 178.895 176.870 -0.026 0.000 1.071 208 L CA 1.440 56.266 54.840 -0.024 0.000 0.745 208 L CB -0.211 41.839 42.059 -0.015 0.000 0.892 208 L HN 0.165 nan 8.230 nan 0.000 0.431 209 L N -0.941 120.266 121.223 -0.026 0.000 1.994 209 L HA -0.204 4.136 4.340 0.000 0.000 0.208 209 L C 2.386 179.237 176.870 -0.032 0.000 1.071 209 L CA 1.618 56.441 54.840 -0.028 0.000 0.745 209 L CB -0.934 41.107 42.059 -0.029 0.000 0.892 209 L HN 0.471 nan 8.230 nan 0.000 0.431 210 S N 0.314 115.993 115.700 -0.035 0.000 2.803 210 S HA 0.095 4.565 4.470 0.000 0.000 0.226 210 S C 1.126 175.708 174.600 -0.030 0.000 0.962 210 S CA 0.131 58.310 58.200 -0.035 0.000 0.968 210 S CB -1.043 62.133 63.200 -0.039 0.000 0.786 210 S HN 0.567 nan 8.310 nan 0.000 0.527 211 G N 1.228 110.010 108.800 -0.029 0.000 2.330 211 G HA2 -0.193 3.767 3.960 0.000 0.000 0.239 211 G HA3 -0.193 3.767 3.960 0.000 0.000 0.239 211 G C -0.430 174.453 174.900 -0.027 0.000 0.818 211 G CA 0.280 45.363 45.100 -0.028 0.000 1.189 211 G HN 0.644 nan 8.290 nan 0.000 0.337 212 I N 0.674 121.227 120.570 -0.028 0.000 2.647 212 I HA 0.260 4.430 4.170 0.000 0.000 0.295 212 I C 0.692 176.793 176.117 -0.027 0.000 1.078 212 I CA -1.227 60.056 61.300 -0.028 0.000 1.048 212 I CB 2.058 40.039 38.000 -0.032 0.000 1.239 212 I HN 0.639 nan 8.210 nan 0.000 0.421 213 E N 3.456 123.641 120.200 -0.026 0.000 1.909 213 E HA 0.123 4.473 4.350 0.000 0.000 0.253 213 E C -0.791 175.793 176.600 -0.027 0.000 1.268 213 E CA 0.182 56.568 56.400 -0.024 0.000 0.999 213 E CB -0.149 29.537 29.700 -0.022 0.000 1.072 213 E HN 0.367 nan 8.360 nan 0.000 0.428 214 T N 3.086 117.624 114.554 -0.025 0.000 2.933 214 T HA 0.366 4.716 4.350 0.000 0.000 0.305 214 T C -2.248 172.441 174.700 -0.018 0.000 1.092 214 T CA -1.398 60.685 62.100 -0.028 0.000 1.008 214 T CB 1.614 70.462 68.868 -0.034 0.000 1.102 214 T HN 0.322 nan 8.240 nan 0.000 0.469 215 P HA 0.649 nan 4.420 nan 0.000 0.272 215 P C -1.073 176.232 177.300 0.008 0.000 1.248 215 P CA -0.382 62.715 63.100 -0.003 0.000 0.799 215 P CB 0.384 32.080 31.700 -0.006 0.000 0.997 216 A N -1.238 121.598 122.820 0.025 0.000 2.483 216 A HA 0.567 4.887 4.320 0.000 0.000 0.294 216 A C 0.420 178.041 177.584 0.063 0.000 1.077 216 A CA -0.069 51.996 52.037 0.046 0.000 0.633 216 A CB 0.287 19.315 19.000 0.047 0.000 1.318 216 A HN 1.014 nan 8.150 nan 0.000 0.455 217 G N -0.617 108.237 108.800 0.091 0.000 2.168 217 G HA2 -0.181 3.779 3.960 0.000 0.000 0.257 217 G HA3 -0.181 3.779 3.960 0.000 0.000 0.257 217 G C -0.013 174.936 174.900 0.081 0.000 0.997 217 G CA 1.269 46.428 45.100 0.098 0.000 0.708 217 G HN 0.951 nan 8.290 nan 0.000 0.520 218 E N -1.425 118.822 120.200 0.078 0.000 2.281 218 E HA 0.727 5.077 4.350 0.000 0.000 0.257 218 E C -0.659 175.995 176.600 0.091 0.000 0.971 218 E CA -1.216 55.229 56.400 0.075 0.000 0.839 218 E CB 1.740 31.479 29.700 0.065 0.000 1.238 218 E HN 0.248 nan 8.360 nan 0.000 0.412 219 L N 1.418 122.697 121.223 0.093 0.000 2.366 219 L HA 0.323 4.663 4.340 0.000 0.000 0.266 219 L C -0.927 176.020 176.870 0.130 0.000 1.010 219 L CA -0.193 54.712 54.840 0.108 0.000 0.879 219 L CB 0.655 42.768 42.059 0.089 0.000 1.228 219 L HN 0.347 nan 8.230 nan 0.000 0.439 220 R N 5.178 125.775 120.500 0.161 0.000 2.340 220 R HA 0.599 4.939 4.340 0.000 0.000 0.300 220 R C -1.141 175.326 176.300 0.278 0.000 1.069 220 R CA -0.436 55.809 56.100 0.242 0.000 0.984 220 R CB 0.900 31.357 30.300 0.262 0.000 1.003 220 R HN 0.601 nan 8.270 nan 0.000 0.459 221 L N 3.678 125.071 121.223 0.283 0.000 2.362 221 L HA 0.535 4.875 4.340 0.000 0.000 0.271 221 L C -0.855 176.061 176.870 0.078 0.000 1.002 221 L CA -0.940 53.995 54.840 0.157 0.000 0.818 221 L CB 1.510 43.620 42.059 0.085 0.000 1.298 221 L HN 0.430 nan 8.230 nan 0.000 0.420 222 F N 2.230 121.935 119.950 -0.409 0.000 2.529 222 F HA 0.389 4.916 4.527 0.000 0.000 0.320 222 F C -0.552 174.961 175.800 -0.478 0.000 1.118 222 F CA -1.104 56.358 58.000 -0.897 0.000 0.915 222 F CB 1.545 39.611 39.000 -1.557 0.000 1.161 222 F HN 0.359 nan 8.300 nan 0.000 0.445 223 D N 4.185 124.026 120.400 -0.931 0.000 2.493 223 D HA 0.249 4.889 4.640 0.000 0.000 0.235 223 D C 1.301 176.926 176.300 -1.125 0.000 1.117 223 D CA 0.053 53.605 54.000 -0.747 0.000 0.930 223 D CB 1.130 41.709 40.800 -0.369 0.000 1.010 223 D HN 0.819 nan 8.370 nan 0.000 0.514 224 G N 3.371 111.386 108.800 -1.308 0.000 2.475 224 G HA2 -0.313 3.647 3.960 0.000 0.000 0.220 224 G HA3 -0.313 3.647 3.960 0.000 0.000 0.220 224 G C 1.386 176.189 174.900 -0.162 0.000 1.125 224 G CA 0.739 45.327 45.100 -0.853 0.000 0.755 224 G HN 0.468 nan 8.290 nan 0.000 0.565 225 K N 0.687 120.994 120.400 -0.155 0.000 2.031 225 K HA -0.068 4.252 4.320 0.000 0.000 0.205 225 K C 2.713 179.197 176.600 -0.193 0.000 1.049 225 K CA 1.572 57.697 56.287 -0.270 0.000 0.939 225 K CB -0.160 32.018 32.500 -0.538 0.000 0.717 225 K HN 0.415 nan 8.250 nan 0.000 0.438 226 S N -0.415 115.167 115.700 -0.197 0.000 2.558 226 S HA 0.044 4.514 4.470 0.000 0.000 0.217 226 S C 0.357 174.920 174.600 -0.062 0.000 0.975 226 S CA 0.366 58.495 58.200 -0.118 0.000 0.912 226 S CB 0.090 63.225 63.200 -0.108 0.000 0.776 226 S HN 0.249 nan 8.310 nan 0.000 0.526 227 S N 1.324 116.965 115.700 -0.097 0.000 3.706 227 S HA -0.104 4.366 4.470 0.000 0.000 0.363 227 S C -0.520 174.181 174.600 0.168 0.000 0.999 227 S CA 0.615 58.860 58.200 0.076 0.000 1.143 227 S CB -1.352 61.933 63.200 0.141 0.000 0.902 227 S HN 0.747 nan 8.310 nan 0.000 0.476 228 Q N -0.904 118.927 119.800 0.052 0.000 2.372 228 Q HA 0.622 4.962 4.340 0.000 0.000 0.273 228 Q C -0.454 175.641 176.000 0.157 0.000 1.078 228 Q CA -0.302 55.595 55.803 0.157 0.000 0.806 228 Q CB 1.229 30.015 28.738 0.080 0.000 1.332 228 Q HN 0.468 nan 8.270 nan 0.000 0.435 229 W N 1.940 123.358 121.300 0.197 0.000 2.647 229 W HA 0.686 5.346 4.660 0.000 0.000 0.353 229 W C 0.391 176.973 176.519 0.104 0.000 1.080 229 W CA -0.440 57.018 57.345 0.189 0.000 1.208 229 W CB 1.427 30.972 29.460 0.142 0.000 1.396 229 W HN 0.515 nan 8.180 nan 0.000 0.573 230 R N -0.045 120.687 120.500 0.387 0.000 2.690 230 R HA 0.718 5.058 4.340 0.000 0.000 0.269 230 R C -1.457 174.971 176.300 0.212 0.000 1.037 230 R CA -0.998 55.238 56.100 0.226 0.000 0.877 230 R CB 1.276 31.661 30.300 0.142 0.000 1.255 230 R HN 0.397 nan 8.270 nan 0.000 0.467 231 S N 1.675 117.462 115.700 0.145 0.000 2.548 231 S HA 0.655 5.125 4.470 0.000 0.000 0.286 231 S C -0.411 174.242 174.600 0.089 0.000 1.098 231 S CA -1.006 57.268 58.200 0.124 0.000 0.930 231 S CB 1.728 64.990 63.200 0.105 0.000 1.070 231 S HN 0.496 nan 8.310 nan 0.000 0.480 232 L N 1.952 123.225 121.223 0.082 0.000 2.329 232 L HA 0.727 5.067 4.340 0.000 0.000 0.279 232 L C 0.468 177.373 176.870 0.058 0.000 1.014 232 L CA -1.138 53.741 54.840 0.064 0.000 0.814 232 L CB 1.699 43.795 42.059 0.060 0.000 1.257 232 L HN 0.964 nan 8.230 nan 0.000 0.424 233 A N 4.457 127.306 122.820 0.048 0.000 2.440 233 A HA 0.579 4.899 4.320 0.000 0.000 0.251 233 A C -0.394 177.215 177.584 0.042 0.000 1.089 233 A CA -0.135 51.929 52.037 0.044 0.000 0.779 233 A CB 0.216 19.238 19.000 0.036 0.000 1.022 233 A HN 0.668 nan 8.150 nan 0.000 0.492 234 L N 2.837 124.088 121.223 0.046 0.000 2.329 234 L HA 0.660 5.000 4.340 0.000 0.000 0.279 234 L C 0.379 177.272 176.870 0.039 0.000 1.014 234 L CA -0.560 54.304 54.840 0.041 0.000 0.814 234 L CB 1.638 43.728 42.059 0.052 0.000 1.257 234 L HN 0.928 nan 8.230 nan 0.000 0.424 235 R N 2.571 123.088 120.500 0.028 0.000 2.502 235 R HA 0.475 4.815 4.340 0.000 0.000 0.298 235 R C -0.827 175.484 176.300 0.018 0.000 1.018 235 R CA -0.974 55.142 56.100 0.028 0.000 0.899 235 R CB 1.341 31.655 30.300 0.022 0.000 1.181 235 R HN 0.664 nan 8.270 nan 0.000 0.444 236 R N 2.008 122.524 120.500 0.027 0.000 2.619 236 R HA 0.177 4.517 4.340 0.000 0.000 0.268 236 R C -0.590 175.711 176.300 0.001 0.000 0.990 236 R CA 0.415 56.524 56.100 0.014 0.000 1.092 236 R CB 0.304 30.623 30.300 0.032 0.000 0.935 236 R HN 0.648 nan 8.270 nan 0.000 0.415 237 A N 3.115 125.927 122.820 -0.015 0.000 2.289 237 A HA 0.227 4.547 4.320 0.000 0.000 0.298 237 A C 0.249 177.824 177.584 -0.016 0.000 1.208 237 A CA -0.458 51.566 52.037 -0.021 0.000 0.845 237 A CB 1.113 20.089 19.000 -0.040 0.000 1.125 237 A HN 0.841 nan 8.150 nan 0.000 0.517 238 S N 2.081 117.774 115.700 -0.012 0.000 2.558 238 S HA 0.342 4.812 4.470 0.000 0.000 0.287 238 S C 1.441 176.033 174.600 -0.014 0.000 1.321 238 S CA 1.030 59.226 58.200 -0.008 0.000 1.048 238 S CB -0.092 63.103 63.200 -0.007 0.000 0.844 238 S HN 2.498 nan 8.310 nan 0.000 0.512 239 G N 2.622 111.416 108.800 -0.010 0.000 2.283 239 G HA2 -0.283 3.677 3.960 0.000 0.000 0.280 239 G HA3 -0.283 3.677 3.960 0.000 0.000 0.280 239 G C 0.483 175.371 174.900 -0.021 0.000 1.029 239 G CA 0.273 45.365 45.100 -0.013 0.000 0.840 239 G HN 1.249 nan 8.290 nan 0.000 0.505 240 C N 0.273 119.560 119.300 -0.022 0.000 2.632 240 C HA 0.501 4.961 4.460 0.000 0.000 0.415 240 C C 0.476 175.449 174.990 -0.029 0.000 1.332 240 C CA -1.085 57.914 59.018 -0.032 0.000 1.874 240 C CB 0.275 27.992 27.740 -0.037 0.000 2.596 240 C HN 0.388 nan 8.230 nan 0.000 0.590 241 P HA -0.091 nan 4.420 nan 0.000 0.223 241 P C 0.433 177.718 177.300 -0.026 0.000 1.140 241 P CA 1.249 64.335 63.100 -0.025 0.000 0.783 241 P CB 0.028 31.713 31.700 -0.025 0.000 0.759 242 V N -2.736 117.155 119.914 -0.040 0.000 4.504 242 V HA 0.261 4.381 4.120 0.000 0.000 0.298 242 V C 1.007 177.068 176.094 -0.055 0.000 1.446 242 V CA -0.563 61.704 62.300 -0.055 0.000 0.890 242 V CB 0.088 31.853 31.823 -0.097 0.000 1.281 242 V HN 0.237 nan 8.190 nan 0.000 0.461 243 C N 0.000 119.237 119.300 -0.105 0.000 2.653 243 C HA 0.000 4.460 4.460 0.000 0.000 0.325 243 C CA 0.000 58.983 59.018 -0.058 0.000 1.963 243 C CB 0.000 27.645 27.740 -0.158 0.000 2.134 243 C HN 0.000 nan 8.230 nan 0.000 0.568