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 3l5k_1_A DATA FIRST_RESID -4 DATA SEQUENCE LYFQSMAAPP QPVTHLIFDM DGLLLDTERL YSVVFQEICN RYDKKYSWDV DATA SEQUENCE KSLVMGKKAL EAAQIIIDVL QLPMSKEELV EESQTKLKEV FPTAALMPGA DATA SEQUENCE EKLIIHLRKH GIPFALATSS RSASFDMKTS RHKEFFSLFS HIVLGDDPEV DATA SEQUENCE QHGKPDPDIF LACAKRFSPP PAMEKCLVFE DAPNGVEAAL AAGMQVVMVP DATA SEQUENCE DGNLSRDLTT KATLVLNSLQ DFQPELFGLP SYE 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.903 176.870 0.055 0.000 1.165 -4 L CA 0.000 54.970 54.840 0.216 0.000 0.813 -4 L CB 0.000 42.146 42.059 0.146 0.000 0.961 -3 Y N 2.400 122.722 120.300 0.038 0.000 2.409 -3 Y HA 0.668 5.218 4.550 -0.000 0.000 0.343 -3 Y C -0.087 175.844 175.900 0.051 0.000 0.973 -3 Y CA -0.860 57.207 58.100 -0.055 0.000 1.064 -3 Y CB 2.102 40.514 38.460 -0.081 0.000 1.207 -3 Y HN 0.414 nan 8.280 nan 0.000 0.452 -2 F N -0.783 119.239 119.950 0.120 0.000 2.483 -2 F HA 0.566 5.093 4.527 -0.000 0.000 0.329 -2 F C 0.643 176.502 175.800 0.098 0.000 1.064 -2 F CA -1.113 56.953 58.000 0.109 0.000 0.986 -2 F CB 1.171 40.218 39.000 0.079 0.000 1.218 -2 F HN 0.424 nan 8.300 nan 0.000 0.484 -1 Q N 0.521 120.510 119.800 0.315 0.000 2.302 -1 Q HA 0.190 4.530 4.340 -0.001 0.000 0.202 -1 Q C -0.302 175.851 176.000 0.255 0.000 0.936 -1 Q CA 0.938 56.852 55.803 0.186 0.000 0.886 -1 Q CB 0.386 29.207 28.738 0.138 0.000 0.986 -1 Q HN 0.872 nan 8.270 nan 0.000 0.487 0 S N -1.746 114.218 115.700 0.441 0.000 2.710 0 S HA 0.386 4.856 4.470 -0.001 0.000 0.274 0 S C -1.421 173.292 174.600 0.189 0.000 1.029 0 S CA -1.041 57.383 58.200 0.374 0.000 0.864 0 S CB 0.593 63.900 63.200 0.179 0.000 1.103 0 S HN 0.102 nan 8.310 nan 0.000 0.460 1 M N 1.646 121.295 119.600 0.080 0.000 2.326 1 M HA 0.723 5.203 4.480 -0.001 0.000 0.292 1 M C 0.360 176.653 176.300 -0.013 0.000 1.081 1 M CA -0.465 54.789 55.300 -0.076 0.000 0.919 1 M CB 1.976 34.418 32.600 -0.264 0.000 1.634 1 M HN 1.131 nan 8.290 nan 0.000 0.451 2 A N 3.286 126.097 122.820 -0.016 0.000 2.081 2 A HA 0.720 5.039 4.320 -0.001 0.000 0.214 2 A C 0.522 178.097 177.584 -0.015 0.000 1.158 2 A CA 0.991 53.026 52.037 -0.003 0.000 0.724 2 A CB 0.106 19.108 19.000 0.003 0.000 0.826 2 A HN 0.913 nan 8.150 nan 0.000 0.463 3 A N -0.717 122.082 122.820 -0.035 0.000 2.608 3 A HA 0.624 4.944 4.320 -0.001 0.000 0.292 3 A C -3.210 174.330 177.584 -0.073 0.000 1.066 3 A CA -1.317 50.697 52.037 -0.038 0.000 0.676 3 A CB 0.519 19.507 19.000 -0.021 0.000 1.277 3 A HN -0.010 nan 8.150 nan 0.000 0.413 4 P HA 0.344 nan 4.420 nan 0.000 0.267 4 P C -2.663 174.554 177.300 -0.139 0.000 1.205 4 P CA -0.762 62.267 63.100 -0.118 0.000 0.765 4 P CB -0.433 31.214 31.700 -0.088 0.000 0.828 5 P HA 0.055 nan 4.420 nan 0.000 0.264 5 P C -0.214 176.966 177.300 -0.201 0.000 1.193 5 P CA 0.539 63.415 63.100 -0.373 0.000 0.763 5 P CB 0.281 31.426 31.700 -0.925 0.000 0.810 6 Q N 3.840 123.630 119.800 -0.017 0.000 2.306 6 Q HA 0.450 4.790 4.340 -0.001 0.000 0.265 6 Q C -2.376 173.690 176.000 0.109 0.000 1.022 6 Q CA -2.565 53.253 55.803 0.025 0.000 0.853 6 Q CB 0.470 29.231 28.738 0.038 0.000 1.327 6 Q HN 0.269 nan 8.270 nan 0.000 0.449 7 P HA 0.018 nan 4.420 nan 0.000 0.266 7 P C -0.498 176.866 177.300 0.108 0.000 1.195 7 P CA -0.034 63.118 63.100 0.088 0.000 0.768 7 P CB 0.514 32.235 31.700 0.036 0.000 0.838 8 V N -0.120 119.870 119.914 0.126 0.000 3.046 8 V HA 0.749 4.869 4.120 -0.001 0.000 0.316 8 V C 0.715 176.845 176.094 0.060 0.000 1.104 8 V CA -0.079 62.271 62.300 0.083 0.000 1.006 8 V CB 1.655 33.509 31.823 0.051 0.000 1.058 8 V HN 0.618 nan 8.190 nan 0.000 0.440 9 T N -2.028 112.563 114.554 0.061 0.000 2.958 9 T HA 0.407 4.756 4.350 -0.001 0.000 0.256 9 T C 0.200 174.804 174.700 -0.159 0.000 0.983 9 T CA 0.461 62.563 62.100 0.003 0.000 0.924 9 T CB -0.297 68.628 68.868 0.096 0.000 1.136 9 T HN 0.847 nan 8.240 nan 0.000 0.506 10 H N -0.190 118.810 119.070 -0.117 0.000 2.771 10 H HA 0.735 5.291 4.556 -0.001 0.000 0.361 10 H C -1.608 173.687 175.328 -0.056 0.000 1.108 10 H CA -0.742 55.186 56.048 -0.200 0.000 1.201 10 H CB 1.545 31.036 29.762 -0.453 0.000 1.681 10 H HN 0.015 nan 8.280 nan 0.000 0.534 11 L N 3.447 124.765 121.223 0.158 0.000 2.346 11 L HA 0.542 4.881 4.340 -0.001 0.000 0.274 11 L C -0.663 176.345 176.870 0.230 0.000 1.007 11 L CA -0.297 54.613 54.840 0.116 0.000 0.818 11 L CB 1.517 43.610 42.059 0.056 0.000 1.284 11 L HN 0.564 nan 8.230 nan 0.000 0.424 12 I N 2.385 122.975 120.570 0.034 0.000 2.466 12 I HA 0.386 4.556 4.170 -0.001 0.000 0.289 12 I C -1.159 174.942 176.117 -0.027 0.000 1.026 12 I CA -0.315 61.066 61.300 0.134 0.000 1.078 12 I CB 1.499 39.587 38.000 0.148 0.000 1.249 12 I HN 0.289 nan 8.210 nan 0.000 0.429 13 F N 3.479 123.627 119.950 0.330 0.000 2.427 13 F HA 0.311 4.839 4.527 0.000 0.000 0.346 13 F C 0.460 176.426 175.800 0.277 0.000 1.120 13 F CA -0.593 57.586 58.000 0.297 0.000 1.033 13 F CB 1.177 40.363 39.000 0.310 0.000 1.126 13 F HN 0.417 nan 8.300 nan 0.000 0.462 14 D N 2.951 123.612 120.400 0.435 0.000 2.382 14 D HA 0.097 4.737 4.640 -0.001 0.000 0.245 14 D C 0.890 177.380 176.300 0.317 0.000 1.120 14 D CA 0.085 54.305 54.000 0.366 0.000 0.890 14 D CB 1.009 42.014 40.800 0.342 0.000 1.201 14 D HN 0.641 nan 8.370 nan 0.000 0.433 15 M N 2.043 121.784 119.600 0.235 0.000 2.276 15 M HA 0.030 4.510 4.480 -0.001 0.000 0.262 15 M C -0.248 176.157 176.300 0.174 0.000 1.098 15 M CA 0.669 56.097 55.300 0.213 0.000 1.167 15 M CB 0.457 33.139 32.600 0.137 0.000 1.337 15 M HN 0.323 nan 8.290 nan 0.000 0.446 16 D N 0.732 121.214 120.400 0.136 0.000 2.371 16 D HA 0.228 4.868 4.640 -0.001 0.000 0.256 16 D C 0.843 177.226 176.300 0.138 0.000 1.193 16 D CA 1.324 55.393 54.000 0.115 0.000 0.881 16 D CB 0.999 41.853 40.800 0.090 0.000 1.143 16 D HN 0.750 nan 8.370 nan 0.000 0.473 17 G N 2.352 111.237 108.800 0.142 0.000 2.299 17 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.237 17 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.237 17 G C 0.758 175.747 174.900 0.148 0.000 1.027 17 G CA 0.203 45.391 45.100 0.147 0.000 0.619 17 G HN 0.506 nan 8.290 nan 0.000 0.513 18 L N 0.259 121.583 121.223 0.168 0.000 2.265 18 L HA 0.488 4.828 4.340 -0.001 0.000 0.195 18 L C 2.688 179.657 176.870 0.164 0.000 1.083 18 L CA 1.768 56.721 54.840 0.189 0.000 0.798 18 L CB -0.689 41.521 42.059 0.253 0.000 0.989 18 L HN 0.380 nan 8.230 nan 0.000 0.472 19 L N -0.298 121.033 121.223 0.180 0.000 2.202 19 L HA 0.067 4.407 4.340 -0.001 0.000 0.205 19 L C 0.600 177.505 176.870 0.060 0.000 1.083 19 L CA 0.444 55.363 54.840 0.132 0.000 0.790 19 L CB 0.085 42.296 42.059 0.253 0.000 0.942 19 L HN 0.113 nan 8.230 nan 0.000 0.452 20 L N 0.245 121.527 121.223 0.098 0.000 2.354 20 L HA 0.225 4.564 4.340 -0.001 0.000 0.269 20 L C -0.371 176.551 176.870 0.086 0.000 1.005 20 L CA -0.787 54.088 54.840 0.058 0.000 0.819 20 L CB 1.888 43.996 42.059 0.082 0.000 1.311 20 L HN 0.064 nan 8.230 nan 0.000 0.423 21 D N -0.391 120.059 120.400 0.083 0.000 3.008 21 D HA -0.068 4.572 4.640 -0.001 0.000 0.242 21 D C 1.229 177.630 176.300 0.169 0.000 1.222 21 D CA -0.056 54.014 54.000 0.116 0.000 0.883 21 D CB -0.031 40.826 40.800 0.095 0.000 1.110 21 D HN 0.645 nan 8.370 nan 0.000 0.455 22 T N -2.608 112.061 114.554 0.191 0.000 2.867 22 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 22 T C 1.482 176.420 174.700 0.396 0.000 1.057 22 T CA 0.612 62.886 62.100 0.290 0.000 1.136 22 T CB -0.026 69.001 68.868 0.264 0.000 0.874 22 T HN 0.040 nan 8.240 nan 0.000 0.466 23 E N 1.382 121.761 120.200 0.298 0.000 2.110 23 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 23 E C 2.308 179.105 176.600 0.328 0.000 0.988 23 E CA 0.817 57.401 56.400 0.306 0.000 0.804 23 E CB -0.359 29.480 29.700 0.233 0.000 0.745 23 E HN 0.604 nan 8.360 nan 0.000 0.458 24 R N 0.682 121.339 120.500 0.261 0.000 2.096 24 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 24 R C 2.463 178.901 176.300 0.230 0.000 1.127 24 R CA 0.849 57.084 56.100 0.226 0.000 0.968 24 R CB -0.157 30.242 30.300 0.165 0.000 0.861 24 R HN 0.147 nan 8.270 nan 0.000 0.440 25 L N -0.670 120.698 121.223 0.242 0.000 2.056 25 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 25 L C 2.192 179.153 176.870 0.151 0.000 1.078 25 L CA 1.213 56.154 54.840 0.168 0.000 0.749 25 L CB -0.623 41.549 42.059 0.188 0.000 0.901 25 L HN 0.195 nan 8.230 nan 0.000 0.433 26 Y N -0.196 120.237 120.300 0.222 0.000 2.165 26 Y HA -0.304 4.245 4.550 -0.000 0.000 0.286 26 Y C 3.157 179.238 175.900 0.301 0.000 1.155 26 Y CA 1.973 60.239 58.100 0.275 0.000 1.164 26 Y CB -0.427 38.231 38.460 0.329 0.000 0.978 26 Y HN 0.152 nan 8.280 nan 0.000 0.513 27 S N -0.643 115.333 115.700 0.461 0.000 2.368 27 S HA -0.165 4.305 4.470 -0.001 0.000 0.225 27 S C 2.177 176.938 174.600 0.269 0.000 1.030 27 S CA 1.424 59.890 58.200 0.443 0.000 0.999 27 S CB -0.769 62.670 63.200 0.400 0.000 0.844 27 S HN 0.197 nan 8.310 nan 0.000 0.459 28 V N 1.403 121.422 119.914 0.175 0.000 2.287 28 V HA -0.136 3.983 4.120 -0.001 0.000 0.248 28 V C 2.540 178.638 176.094 0.006 0.000 1.053 28 V CA 1.946 64.297 62.300 0.084 0.000 1.027 28 V CB -0.678 31.175 31.823 0.050 0.000 0.646 28 V HN 0.450 nan 8.190 nan 0.000 0.447 29 V N -0.997 118.878 119.914 -0.065 0.000 2.270 29 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 29 V C 2.163 178.068 176.094 -0.315 0.000 1.043 29 V CA 2.128 64.290 62.300 -0.230 0.000 1.014 29 V CB -0.708 30.883 31.823 -0.387 0.000 0.645 29 V HN 0.442 nan 8.190 nan 0.000 0.447 30 F N 0.147 119.962 119.950 -0.226 0.000 2.161 30 F HA -0.224 4.302 4.527 -0.000 0.000 0.300 30 F C 2.595 178.231 175.800 -0.272 0.000 1.089 30 F CA 1.950 59.702 58.000 -0.413 0.000 1.282 30 F CB -0.572 37.795 39.000 -1.055 0.000 1.010 30 F HN 0.154 nan 8.300 nan 0.000 0.485 31 Q N 0.728 120.548 119.800 0.032 0.000 2.084 31 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 31 Q C 1.960 177.994 176.000 0.057 0.000 0.978 31 Q CA 1.810 57.686 55.803 0.121 0.000 0.844 31 Q CB -0.355 28.489 28.738 0.176 0.000 0.898 31 Q HN 0.470 nan 8.270 nan 0.000 0.426 32 E N -0.485 119.713 120.200 -0.004 0.000 2.058 32 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 32 E C 1.918 178.497 176.600 -0.035 0.000 0.997 32 E CA 1.504 57.885 56.400 -0.031 0.000 0.801 32 E CB -0.172 29.485 29.700 -0.071 0.000 0.746 32 E HN 0.434 nan 8.360 nan 0.000 0.450 33 I N 0.248 120.788 120.570 -0.050 0.000 2.142 33 I HA -0.359 3.811 4.170 -0.001 0.000 0.240 33 I C 2.448 178.646 176.117 0.135 0.000 1.078 33 I CA 0.824 62.129 61.300 0.008 0.000 1.343 33 I CB -0.301 37.680 38.000 -0.032 0.000 1.046 33 I HN 0.297 nan 8.210 nan 0.000 0.405 34 C N 0.810 120.208 119.300 0.163 0.000 2.413 34 C HA -0.153 4.307 4.460 -0.001 0.000 0.277 34 C C 2.590 177.690 174.990 0.183 0.000 1.265 34 C CA 0.760 59.923 59.018 0.241 0.000 1.752 34 C CB -1.592 26.282 27.740 0.223 0.000 1.998 34 C HN 0.546 nan 8.230 nan 0.000 0.489 35 N N 0.742 119.495 118.700 0.089 0.000 2.132 35 N HA -0.181 4.558 4.740 -0.001 0.000 0.191 35 N C 1.788 177.274 175.510 -0.039 0.000 1.015 35 N CA 1.208 54.278 53.050 0.033 0.000 0.864 35 N CB -0.561 37.928 38.487 0.004 0.000 1.006 35 N HN 0.570 nan 8.380 nan 0.000 0.430 36 R N -0.402 120.010 120.500 -0.147 0.000 2.127 36 R HA -0.113 4.227 4.340 -0.001 0.000 0.238 36 R C 0.762 176.760 176.300 -0.502 0.000 1.134 36 R CA 1.297 57.163 56.100 -0.389 0.000 0.975 36 R CB -0.081 29.851 30.300 -0.614 0.000 0.865 36 R HN 0.335 nan 8.270 nan 0.000 0.447 37 Y N 0.285 120.596 120.300 0.019 0.000 2.524 37 Y HA 0.207 4.756 4.550 -0.001 0.000 0.266 37 Y C -0.202 175.715 175.900 0.028 0.000 1.180 37 Y CA -0.517 57.596 58.100 0.023 0.000 1.244 37 Y CB 0.452 38.928 38.460 0.027 0.000 1.125 37 Y HN 0.041 nan 8.280 nan 0.000 0.524 38 D N 0.460 120.924 120.400 0.106 0.000 2.772 38 D HA -0.179 4.461 4.640 -0.001 0.000 0.233 38 D C -0.438 175.928 176.300 0.110 0.000 1.143 38 D CA 0.796 54.847 54.000 0.086 0.000 0.700 38 D CB -0.621 40.218 40.800 0.065 0.000 1.076 38 D HN 0.273 nan 8.370 nan 0.000 0.430 39 K N 0.139 120.625 120.400 0.143 0.000 2.267 39 K HA 0.551 4.870 4.320 -0.001 0.000 0.246 39 K C 0.260 176.946 176.600 0.143 0.000 0.954 39 K CA -0.971 55.399 56.287 0.137 0.000 0.824 39 K CB 2.046 34.637 32.500 0.153 0.000 1.167 39 K HN -0.116 nan 8.250 nan 0.000 0.431 40 K N 1.535 122.014 120.400 0.132 0.000 2.293 40 K HA 0.138 4.457 4.320 -0.001 0.000 0.267 40 K C -1.232 175.480 176.600 0.187 0.000 1.010 40 K CA -0.458 55.915 56.287 0.143 0.000 0.875 40 K CB 0.204 32.764 32.500 0.099 0.000 1.106 40 K HN 0.435 nan 8.250 nan 0.000 0.450 41 Y N 4.746 125.099 120.300 0.088 0.000 2.573 41 Y HA 0.146 4.696 4.550 -0.001 0.000 0.346 41 Y C -0.131 175.812 175.900 0.071 0.000 1.198 41 Y CA -0.034 58.112 58.100 0.076 0.000 1.627 41 Y CB -0.471 38.064 38.460 0.125 0.000 1.457 41 Y HN 0.656 nan 8.280 nan 0.000 0.483 42 S N 4.151 119.764 115.700 -0.145 0.000 2.681 42 S HA 0.036 4.505 4.470 -0.001 0.000 0.270 42 S C 1.157 175.643 174.600 -0.189 0.000 1.209 42 S CA -0.781 57.374 58.200 -0.076 0.000 0.988 42 S CB 0.380 63.572 63.200 -0.013 0.000 1.006 42 S HN 0.897 nan 8.310 nan 0.000 0.558 43 W N 1.085 122.298 121.300 -0.145 0.000 2.338 43 W HA -0.183 4.476 4.660 -0.001 0.000 0.304 43 W C 0.747 177.180 176.519 -0.145 0.000 1.212 43 W CA 2.134 59.398 57.345 -0.136 0.000 1.264 43 W CB -0.635 28.786 29.460 -0.065 0.000 1.142 43 W HN 0.714 nan 8.180 nan 0.000 0.512 44 D N 0.345 120.642 120.400 -0.172 0.000 2.117 44 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 44 D C 2.278 178.379 176.300 -0.331 0.000 0.987 44 D CA 1.784 55.658 54.000 -0.210 0.000 0.829 44 D CB -0.660 40.110 40.800 -0.050 0.000 0.961 44 D HN 0.047 nan 8.370 nan 0.000 0.460 45 V N 0.933 120.648 119.914 -0.332 0.000 2.295 45 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 45 V C 2.331 178.126 176.094 -0.499 0.000 1.049 45 V CA 1.541 63.634 62.300 -0.346 0.000 1.024 45 V CB -0.375 31.277 31.823 -0.285 0.000 0.648 45 V HN 0.163 nan 8.190 nan 0.000 0.447 46 K N 0.893 120.828 120.400 -0.775 0.000 2.032 46 K HA -0.203 4.117 4.320 -0.001 0.000 0.209 46 K C 2.446 178.636 176.600 -0.685 0.000 1.048 46 K CA 1.892 57.713 56.287 -0.776 0.000 0.927 46 K CB -0.434 31.510 32.500 -0.926 0.000 0.712 46 K HN 0.637 nan 8.250 nan 0.000 0.441 47 S N 1.251 116.436 115.700 -0.858 0.000 2.400 47 S HA -0.121 4.348 4.470 -0.001 0.000 0.232 47 S C 1.926 176.333 174.600 -0.321 0.000 1.025 47 S CA 0.970 58.804 58.200 -0.610 0.000 0.993 47 S CB -0.499 62.386 63.200 -0.525 0.000 0.808 47 S HN 0.230 nan 8.310 nan 0.000 0.478 48 L N 1.419 122.472 121.223 -0.283 0.000 2.376 48 L HA 0.075 4.415 4.340 -0.001 0.000 0.219 48 L C 2.305 179.084 176.870 -0.151 0.000 1.133 48 L CA 1.006 55.741 54.840 -0.175 0.000 0.816 48 L CB -0.375 41.595 42.059 -0.147 0.000 0.933 48 L HN 0.521 nan 8.230 nan 0.000 0.449 49 V N -5.251 114.550 119.914 -0.188 0.000 3.528 49 V HA 0.191 4.311 4.120 -0.001 0.000 0.294 49 V C 1.047 177.051 176.094 -0.152 0.000 1.404 49 V CA -0.325 61.883 62.300 -0.152 0.000 1.065 49 V CB -0.049 31.680 31.823 -0.155 0.000 0.904 49 V HN 0.115 nan 8.190 nan 0.000 0.435 50 M N 2.284 121.779 119.600 -0.175 0.000 2.284 50 M HA 0.365 4.844 4.480 -0.001 0.000 0.351 50 M C 1.431 177.680 176.300 -0.086 0.000 1.443 50 M CA 1.946 57.165 55.300 -0.135 0.000 1.031 50 M CB 0.225 32.751 32.600 -0.124 0.000 1.893 50 M HN 0.627 nan 8.290 nan 0.000 0.456 51 G N 2.134 110.893 108.800 -0.069 0.000 2.179 51 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.260 51 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.260 51 G C -0.124 174.752 174.900 -0.041 0.000 0.977 51 G CA 0.017 45.091 45.100 -0.043 0.000 0.641 51 G HN 0.530 nan 8.290 nan 0.000 0.533 52 K N 0.744 121.112 120.400 -0.053 0.000 2.110 52 K HA 0.649 4.968 4.320 -0.001 0.000 0.263 52 K C 0.732 177.318 176.600 -0.023 0.000 0.975 52 K CA -0.537 55.727 56.287 -0.039 0.000 0.895 52 K CB 0.828 33.298 32.500 -0.050 0.000 1.060 52 K HN 0.275 nan 8.250 nan 0.000 0.448 53 K N 0.754 121.152 120.400 -0.004 0.000 2.230 53 K HA 0.125 4.445 4.320 -0.001 0.000 0.253 53 K C 1.062 177.680 176.600 0.030 0.000 1.008 53 K CA 0.271 56.569 56.287 0.018 0.000 0.910 53 K CB 0.516 33.029 32.500 0.022 0.000 0.994 53 K HN 0.674 nan 8.250 nan 0.000 0.495 54 A N 1.979 124.837 122.820 0.064 0.000 1.865 54 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 54 A C 2.057 179.688 177.584 0.078 0.000 1.191 54 A CA 1.657 53.755 52.037 0.101 0.000 0.623 54 A CB -0.763 18.320 19.000 0.139 0.000 0.826 54 A HN 0.675 nan 8.150 nan 0.000 0.444 55 L N -0.989 120.269 121.223 0.058 0.000 2.042 55 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 55 L C 2.710 179.596 176.870 0.027 0.000 1.076 55 L CA 1.921 56.787 54.840 0.043 0.000 0.749 55 L CB -0.368 41.710 42.059 0.032 0.000 0.893 55 L HN 0.589 nan 8.230 nan 0.000 0.432 56 E N -0.150 120.060 120.200 0.016 0.000 2.072 56 E HA -0.211 4.138 4.350 -0.001 0.000 0.190 56 E C 2.245 178.838 176.600 -0.013 0.000 0.982 56 E CA 0.974 57.374 56.400 -0.000 0.000 0.803 56 E CB 0.009 29.706 29.700 -0.006 0.000 0.755 56 E HN 0.460 nan 8.360 nan 0.000 0.453 57 A N 1.372 124.181 122.820 -0.018 0.000 1.908 57 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 57 A C 2.387 179.946 177.584 -0.041 0.000 1.181 57 A CA 1.975 53.981 52.037 -0.050 0.000 0.627 57 A CB -0.807 18.150 19.000 -0.071 0.000 0.818 57 A HN 0.401 nan 8.150 nan 0.000 0.445 58 A N -1.124 121.702 122.820 0.010 0.000 1.877 58 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 58 A C 2.160 179.755 177.584 0.019 0.000 1.186 58 A CA 2.186 54.251 52.037 0.046 0.000 0.620 58 A CB -0.559 18.496 19.000 0.091 0.000 0.822 58 A HN 0.521 nan 8.150 nan 0.000 0.443 59 Q N 0.092 119.896 119.800 0.008 0.000 2.124 59 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 59 Q C 1.709 177.702 176.000 -0.012 0.000 0.977 59 Q CA 1.811 57.613 55.803 -0.002 0.000 0.850 59 Q CB -0.493 28.243 28.738 -0.003 0.000 0.901 59 Q HN 0.715 nan 8.270 nan 0.000 0.429 60 I N -0.576 119.981 120.570 -0.021 0.000 2.252 60 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 60 I C 1.985 178.086 176.117 -0.026 0.000 1.102 60 I CA 0.887 62.168 61.300 -0.031 0.000 1.385 60 I CB -0.229 37.743 38.000 -0.048 0.000 1.064 60 I HN 0.199 nan 8.210 nan 0.000 0.414 61 I N 0.634 121.191 120.570 -0.021 0.000 2.226 61 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 61 I C 2.444 178.566 176.117 0.009 0.000 1.100 61 I CA 1.651 62.956 61.300 0.009 0.000 1.374 61 I CB -0.245 37.766 38.000 0.019 0.000 1.057 61 I HN 0.138 nan 8.210 nan 0.000 0.413 62 I N 0.580 121.148 120.570 -0.004 0.000 2.226 62 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 62 I C 2.280 178.378 176.117 -0.032 0.000 1.100 62 I CA 1.589 62.872 61.300 -0.027 0.000 1.374 62 I CB -0.359 37.624 38.000 -0.028 0.000 1.057 62 I HN 0.271 nan 8.210 nan 0.000 0.413 63 D N 0.450 120.836 120.400 -0.023 0.000 2.097 63 D HA -0.159 4.481 4.640 -0.001 0.000 0.195 63 D C 2.158 178.446 176.300 -0.019 0.000 0.989 63 D CA 1.911 55.898 54.000 -0.022 0.000 0.827 63 D CB -0.004 40.785 40.800 -0.020 0.000 0.966 63 D HN 0.235 nan 8.370 nan 0.000 0.456 64 V N -1.111 118.793 119.914 -0.017 0.000 2.719 64 V HA 0.040 4.160 4.120 -0.001 0.000 0.252 64 V C 2.169 178.261 176.094 -0.005 0.000 1.065 64 V CA 0.967 63.259 62.300 -0.014 0.000 1.086 64 V CB -0.614 31.195 31.823 -0.024 0.000 0.700 64 V HN 0.208 nan 8.190 nan 0.000 0.467 65 L N -0.254 120.970 121.223 0.001 0.000 2.592 65 L HA 0.280 4.620 4.340 -0.001 0.000 0.227 65 L C 0.992 177.853 176.870 -0.015 0.000 1.127 65 L CA 0.230 55.077 54.840 0.011 0.000 0.884 65 L CB -0.487 41.598 42.059 0.043 0.000 1.065 65 L HN 0.444 nan 8.230 nan 0.000 0.457 66 Q N 0.817 120.598 119.800 -0.032 0.000 2.460 66 Q HA -0.169 4.171 4.340 -0.001 0.000 0.311 66 Q C -0.583 175.355 176.000 -0.105 0.000 1.396 66 Q CA 0.368 56.142 55.803 -0.048 0.000 0.838 66 Q CB -1.681 27.043 28.738 -0.024 0.000 1.140 66 Q HN 0.447 nan 8.270 nan 0.000 0.415 67 L N 0.938 122.069 121.223 -0.154 0.000 2.375 67 L HA 0.294 4.633 4.340 -0.001 0.000 0.271 67 L C -0.779 175.933 176.870 -0.263 0.000 1.107 67 L CA -1.740 52.903 54.840 -0.328 0.000 0.806 67 L CB 0.429 42.291 42.059 -0.327 0.000 1.146 67 L HN 0.087 nan 8.230 nan 0.000 0.447 68 P HA 0.014 nan 4.420 nan 0.000 0.255 68 P C -0.024 177.220 177.300 -0.094 0.000 1.248 68 P CA 0.379 63.390 63.100 -0.147 0.000 0.807 68 P CB 0.361 32.013 31.700 -0.081 0.000 1.150 69 M N -0.016 119.517 119.600 -0.112 0.000 2.371 69 M HA 0.419 4.899 4.480 -0.001 0.000 0.301 69 M C 0.057 176.340 176.300 -0.029 0.000 1.173 69 M CA -0.445 54.830 55.300 -0.041 0.000 1.020 69 M CB 0.681 33.274 32.600 -0.012 0.000 1.490 69 M HN -0.193 nan 8.290 nan 0.000 0.485 70 S N 0.939 116.634 115.700 -0.008 0.000 2.592 70 S HA 0.204 4.674 4.470 -0.001 0.000 0.271 70 S C 0.991 175.596 174.600 0.007 0.000 1.326 70 S CA -0.106 58.093 58.200 -0.002 0.000 1.024 70 S CB 0.757 63.958 63.200 0.003 0.000 0.921 70 S HN 0.877 nan 8.310 nan 0.000 0.527 71 K N 1.352 121.758 120.400 0.011 0.000 2.113 71 K HA -0.229 4.090 4.320 -0.001 0.000 0.208 71 K C 1.294 177.914 176.600 0.032 0.000 1.047 71 K CA 1.987 58.289 56.287 0.025 0.000 0.928 71 K CB -0.472 32.041 32.500 0.021 0.000 0.716 71 K HN 0.649 nan 8.250 nan 0.000 0.446 72 E N 1.250 121.463 120.200 0.022 0.000 2.106 72 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 72 E C 1.899 178.511 176.600 0.019 0.000 0.984 72 E CA 1.522 57.935 56.400 0.022 0.000 0.806 72 E CB 0.014 29.723 29.700 0.015 0.000 0.750 72 E HN 0.491 nan 8.360 nan 0.000 0.458 73 E N -0.004 120.205 120.200 0.016 0.000 2.047 73 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 73 E C 1.933 178.542 176.600 0.014 0.000 0.987 73 E CA 0.606 57.014 56.400 0.012 0.000 0.799 73 E CB -0.097 29.610 29.700 0.013 0.000 0.752 73 E HN 0.089 nan 8.360 nan 0.000 0.449 74 L N 0.822 122.062 121.223 0.029 0.000 2.042 74 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 74 L C 2.158 179.057 176.870 0.048 0.000 1.076 74 L CA 1.436 56.305 54.840 0.048 0.000 0.749 74 L CB -0.385 41.730 42.059 0.093 0.000 0.893 74 L HN -0.028 nan 8.230 nan 0.000 0.432 75 V N -0.223 119.729 119.914 0.064 0.000 2.295 75 V HA -0.303 3.816 4.120 -0.001 0.000 0.246 75 V C 2.586 178.689 176.094 0.015 0.000 1.049 75 V CA 1.966 64.308 62.300 0.069 0.000 1.024 75 V CB -0.617 31.250 31.823 0.073 0.000 0.648 75 V HN 0.627 nan 8.190 nan 0.000 0.447 76 E N 0.125 120.326 120.200 0.002 0.000 2.051 76 E HA -0.301 4.049 4.350 -0.001 0.000 0.192 76 E C 2.266 178.834 176.600 -0.053 0.000 0.991 76 E CA 1.840 58.229 56.400 -0.018 0.000 0.799 76 E CB -0.143 29.551 29.700 -0.011 0.000 0.748 76 E HN 0.723 nan 8.360 nan 0.000 0.449 77 E N 0.074 120.236 120.200 -0.063 0.000 2.047 77 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 77 E C 2.155 178.646 176.600 -0.182 0.000 0.987 77 E CA 1.664 58.003 56.400 -0.102 0.000 0.799 77 E CB -0.087 29.563 29.700 -0.083 0.000 0.752 77 E HN 0.331 nan 8.360 nan 0.000 0.449 78 S N 0.250 115.808 115.700 -0.235 0.000 2.368 78 S HA -0.214 4.256 4.470 -0.001 0.000 0.225 78 S C 2.032 176.440 174.600 -0.321 0.000 1.030 78 S CA 1.152 59.102 58.200 -0.417 0.000 0.999 78 S CB -0.400 62.415 63.200 -0.642 0.000 0.844 78 S HN 0.316 nan 8.310 nan 0.000 0.459 79 Q N 0.635 120.330 119.800 -0.176 0.000 2.167 79 Q HA -0.059 4.280 4.340 -0.001 0.000 0.202 79 Q C 2.282 178.177 176.000 -0.176 0.000 0.970 79 Q CA 1.713 57.431 55.803 -0.141 0.000 0.855 79 Q CB -0.545 28.176 28.738 -0.028 0.000 0.911 79 Q HN 0.643 nan 8.270 nan 0.000 0.438 80 T N 1.097 115.560 114.554 -0.151 0.000 2.708 80 T HA -0.131 4.219 4.350 -0.001 0.000 0.266 80 T C 1.632 176.216 174.700 -0.192 0.000 1.037 80 T CA 1.187 63.203 62.100 -0.140 0.000 1.146 80 T CB -0.050 68.755 68.868 -0.105 0.000 0.865 80 T HN 0.213 nan 8.240 nan 0.000 0.435 81 K N 0.560 120.815 120.400 -0.240 0.000 2.097 81 K HA 0.109 4.428 4.320 -0.001 0.000 0.205 81 K C 2.225 178.597 176.600 -0.380 0.000 1.050 81 K CA 0.779 56.904 56.287 -0.271 0.000 0.938 81 K CB -0.258 32.074 32.500 -0.280 0.000 0.718 81 K HN 0.271 nan 8.250 nan 0.000 0.442 82 L N 1.328 122.228 121.223 -0.539 0.000 2.093 82 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 82 L C 2.551 178.838 176.870 -0.972 0.000 1.085 82 L CA 1.185 55.443 54.840 -0.970 0.000 0.755 82 L CB -0.375 40.926 42.059 -1.263 0.000 0.904 82 L HN 0.173 nan 8.230 nan 0.000 0.435 83 K N 0.747 120.853 120.400 -0.490 0.000 2.103 83 K HA -0.248 4.071 4.320 -0.001 0.000 0.207 83 K C 1.776 178.290 176.600 -0.143 0.000 1.048 83 K CA 1.901 58.072 56.287 -0.193 0.000 0.930 83 K CB -0.009 32.439 32.500 -0.087 0.000 0.716 83 K HN 0.347 nan 8.250 nan 0.000 0.444 84 E N 0.133 120.223 120.200 -0.183 0.000 2.158 84 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 84 E C 1.884 178.418 176.600 -0.110 0.000 0.982 84 E CA 1.240 57.568 56.400 -0.120 0.000 0.823 84 E CB 0.268 29.899 29.700 -0.116 0.000 0.766 84 E HN 0.393 nan 8.360 nan 0.000 0.468 85 V N -1.861 117.944 119.914 -0.182 0.000 3.174 85 V HA -0.015 4.105 4.120 -0.001 0.000 0.254 85 V C 1.747 177.853 176.094 0.020 0.000 1.120 85 V CA 0.489 62.725 62.300 -0.107 0.000 1.114 85 V CB -0.495 31.243 31.823 -0.140 0.000 0.756 85 V HN 0.016 nan 8.190 nan 0.000 0.467 86 F N 1.813 121.724 119.950 -0.065 0.000 2.120 86 F HA 0.053 4.579 4.527 -0.000 0.000 0.300 86 F C 0.039 175.822 175.800 -0.027 0.000 1.095 86 F CA 1.270 59.242 58.000 -0.047 0.000 1.249 86 F CB -2.346 36.620 39.000 -0.056 0.000 0.995 86 F HN 0.333 nan 8.300 nan 0.000 0.480 87 P HA -0.078 nan 4.420 nan 0.000 0.226 87 P C 1.393 178.719 177.300 0.043 0.000 1.153 87 P CA 1.672 64.806 63.100 0.058 0.000 0.777 87 P CB -0.448 31.264 31.700 0.020 0.000 0.794 88 T N -3.860 110.734 114.554 0.067 0.000 3.148 88 T HA 0.310 4.659 4.350 -0.001 0.000 0.253 88 T C 0.883 175.649 174.700 0.112 0.000 1.134 88 T CA -0.247 61.891 62.100 0.063 0.000 1.051 88 T CB -0.829 68.065 68.868 0.044 0.000 0.959 88 T HN 0.020 nan 8.240 nan 0.000 0.525 89 A N 1.132 124.044 122.820 0.154 0.000 2.565 89 A HA 0.572 4.892 4.320 -0.001 0.000 0.237 89 A C 0.702 178.436 177.584 0.250 0.000 1.053 89 A CA 0.013 52.158 52.037 0.181 0.000 0.755 89 A CB -0.466 18.631 19.000 0.162 0.000 0.980 89 A HN 0.933 nan 8.150 nan 0.000 0.506 90 A N 2.686 125.588 122.820 0.136 0.000 2.340 90 A HA 0.651 4.971 4.320 -0.001 0.000 0.331 90 A C -0.106 177.425 177.584 -0.088 0.000 1.140 90 A CA -0.692 51.388 52.037 0.072 0.000 0.801 90 A CB 0.589 19.621 19.000 0.054 0.000 1.234 90 A HN 0.853 nan 8.150 nan 0.000 0.469 91 L N 2.893 123.955 121.223 -0.268 0.000 2.453 91 L HA 0.123 4.462 4.340 -0.001 0.000 0.272 91 L C 0.435 177.195 176.870 -0.184 0.000 1.182 91 L CA -0.181 54.444 54.840 -0.358 0.000 0.858 91 L CB 0.371 42.059 42.059 -0.619 0.000 1.120 91 L HN 0.616 nan 8.230 nan 0.000 0.474 92 M N 3.514 123.037 119.600 -0.129 0.000 2.240 92 M HA 0.249 4.729 4.480 -0.001 0.000 0.333 92 M C -2.052 174.212 176.300 -0.060 0.000 1.110 92 M CA -2.071 53.199 55.300 -0.050 0.000 1.173 92 M CB -0.244 32.359 32.600 0.005 0.000 1.458 92 M HN 0.198 nan 8.290 nan 0.000 0.458 93 P HA 0.146 nan 4.420 nan 0.000 0.262 93 P C 0.798 178.093 177.300 -0.007 0.000 1.182 93 P CA 0.896 63.984 63.100 -0.020 0.000 0.761 93 P CB 0.305 32.006 31.700 0.003 0.000 0.795 94 G N 2.619 111.405 108.800 -0.023 0.000 2.225 94 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.254 94 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.254 94 G C 1.183 176.074 174.900 -0.014 0.000 0.988 94 G CA 0.526 45.625 45.100 -0.001 0.000 0.625 94 G HN 0.675 nan 8.290 nan 0.000 0.527 95 A N 0.447 123.230 122.820 -0.061 0.000 1.855 95 A HA 0.165 4.485 4.320 -0.001 0.000 0.215 95 A C 1.963 179.518 177.584 -0.049 0.000 1.191 95 A CA 2.230 54.211 52.037 -0.093 0.000 0.613 95 A CB -0.456 18.454 19.000 -0.151 0.000 0.829 95 A HN 0.615 nan 8.150 nan 0.000 0.442 96 E N -0.358 119.783 120.200 -0.097 0.000 2.058 96 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 96 E C 2.100 178.722 176.600 0.036 0.000 0.997 96 E CA 1.495 57.901 56.400 0.011 0.000 0.801 96 E CB -0.163 29.486 29.700 -0.085 0.000 0.746 96 E HN 0.643 nan 8.360 nan 0.000 0.450 97 K N 0.686 121.087 120.400 0.001 0.000 2.044 97 K HA -0.220 4.100 4.320 -0.001 0.000 0.210 97 K C 2.181 178.858 176.600 0.127 0.000 1.049 97 K CA 1.196 57.497 56.287 0.024 0.000 0.927 97 K CB -0.115 32.346 32.500 -0.064 0.000 0.713 97 K HN 0.050 nan 8.250 nan 0.000 0.443 98 L N 0.991 122.279 121.223 0.108 0.000 2.072 98 L HA -0.098 4.242 4.340 -0.001 0.000 0.205 98 L C 1.935 178.776 176.870 -0.047 0.000 1.079 98 L CA 1.361 56.294 54.840 0.155 0.000 0.752 98 L CB -0.459 41.650 42.059 0.083 0.000 0.906 98 L HN 0.159 nan 8.230 nan 0.000 0.436 99 I N -0.054 120.370 120.570 -0.243 0.000 2.226 99 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 99 I C 2.443 178.400 176.117 -0.266 0.000 1.100 99 I CA 1.062 62.045 61.300 -0.528 0.000 1.374 99 I CB -0.906 36.738 38.000 -0.593 0.000 1.057 99 I HN 0.198 nan 8.210 nan 0.000 0.413 100 I N -0.213 120.326 120.570 -0.052 0.000 2.286 100 I HA -0.315 3.855 4.170 -0.001 0.000 0.248 100 I C 2.593 178.755 176.117 0.074 0.000 1.115 100 I CA 1.610 62.922 61.300 0.019 0.000 1.392 100 I CB -1.418 36.618 38.000 0.059 0.000 1.065 100 I HN 0.359 nan 8.210 nan 0.000 0.418 101 H N 1.254 120.360 119.070 0.061 0.000 2.353 101 H HA -0.096 4.459 4.556 -0.001 0.000 0.300 101 H C 2.223 177.618 175.328 0.112 0.000 1.090 101 H CA 1.621 57.760 56.048 0.152 0.000 1.327 101 H CB -0.114 29.806 29.762 0.263 0.000 1.383 101 H HN 0.196 nan 8.280 nan 0.000 0.508 102 L N -0.286 120.922 121.223 -0.025 0.000 2.046 102 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 102 L C 2.770 179.649 176.870 0.014 0.000 1.077 102 L CA 1.098 55.888 54.840 -0.084 0.000 0.747 102 L CB -0.376 41.496 42.059 -0.311 0.000 0.896 102 L HN 0.264 nan 8.230 nan 0.000 0.432 103 R N 0.564 121.085 120.500 0.034 0.000 2.083 103 R HA -0.205 4.135 4.340 -0.001 0.000 0.237 103 R C 2.203 178.489 176.300 -0.024 0.000 1.137 103 R CA 1.467 57.612 56.100 0.074 0.000 0.951 103 R CB -0.561 29.770 30.300 0.051 0.000 0.851 103 R HN 0.376 nan 8.270 nan 0.000 0.434 104 K N 0.168 120.513 120.400 -0.090 0.000 2.063 104 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 104 K C 1.453 177.845 176.600 -0.346 0.000 1.048 104 K CA 1.487 57.645 56.287 -0.215 0.000 0.928 104 K CB -0.078 32.265 32.500 -0.262 0.000 0.713 104 K HN 0.321 nan 8.250 nan 0.000 0.442 105 H N -0.971 118.000 119.070 -0.166 0.000 2.533 105 H HA 0.113 4.669 4.556 -0.000 0.000 0.271 105 H C 0.765 176.039 175.328 -0.091 0.000 1.000 105 H CA 0.765 56.721 56.048 -0.154 0.000 1.149 105 H CB 0.572 30.175 29.762 -0.265 0.000 1.375 105 H HN 0.586 nan 8.280 nan 0.000 0.582 106 G N 1.723 110.525 108.800 0.004 0.000 2.249 106 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.273 106 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.273 106 G C 0.134 175.041 174.900 0.012 0.000 1.036 106 G CA -0.052 45.054 45.100 0.010 0.000 0.824 106 G HN 0.207 nan 8.290 nan 0.000 0.504 107 I N 1.309 121.907 120.570 0.047 0.000 2.396 107 I HA 0.251 4.421 4.170 -0.001 0.000 0.289 107 I C -1.682 174.492 176.117 0.095 0.000 1.056 107 I CA -2.988 58.325 61.300 0.021 0.000 1.365 107 I CB 0.504 38.530 38.000 0.043 0.000 1.407 107 I HN -0.081 nan 8.210 nan 0.000 0.509 108 P HA 0.314 nan 4.420 nan 0.000 0.276 108 P C -0.924 176.495 177.300 0.198 0.000 1.230 108 P CA 0.095 63.162 63.100 -0.056 0.000 0.776 108 P CB 0.369 31.829 31.700 -0.401 0.000 0.888 109 F N 0.022 120.122 119.950 0.249 0.000 2.631 109 F HA 0.880 5.407 4.527 -0.001 0.000 0.308 109 F C -1.333 174.702 175.800 0.391 0.000 1.097 109 F CA -1.337 56.887 58.000 0.372 0.000 0.952 109 F CB 1.109 40.274 39.000 0.276 0.000 1.307 109 F HN 0.462 nan 8.300 nan 0.000 0.450 110 A N 1.867 125.005 122.820 0.530 0.000 2.564 110 A HA 0.847 5.167 4.320 -0.001 0.000 0.288 110 A C -2.441 175.400 177.584 0.428 0.000 1.164 110 A CA -0.920 51.178 52.037 0.101 0.000 0.712 110 A CB 1.889 20.355 19.000 -0.890 0.000 1.303 110 A HN 1.119 nan 8.150 nan 0.000 0.418 111 L N 0.297 121.611 121.223 0.152 0.000 2.346 111 L HA 0.869 5.209 4.340 -0.001 0.000 0.276 111 L C -0.052 176.873 176.870 0.091 0.000 1.006 111 L CA 0.026 54.932 54.840 0.110 0.000 0.817 111 L CB 1.599 43.519 42.059 -0.232 0.000 1.272 111 L HN 1.231 nan 8.230 nan 0.000 0.421 112 A N 2.689 125.618 122.820 0.182 0.000 2.401 112 A HA 0.867 5.187 4.320 -0.001 0.000 0.310 112 A C -0.729 176.920 177.584 0.109 0.000 1.075 112 A CA -0.311 51.813 52.037 0.145 0.000 0.746 112 A CB 1.844 21.018 19.000 0.291 0.000 1.277 112 A HN 0.684 nan 8.150 nan 0.000 0.425 113 T N -0.411 114.149 114.554 0.011 0.000 2.885 113 T HA 0.434 4.783 4.350 -0.001 0.000 0.322 113 T C 0.522 175.202 174.700 -0.034 0.000 1.387 113 T CA 0.239 62.349 62.100 0.017 0.000 1.041 113 T CB 1.342 70.233 68.868 0.039 0.000 1.287 113 T HN 0.557 nan 8.240 nan 0.000 0.491 114 S N 1.427 117.117 115.700 -0.017 0.000 2.527 114 S HA 0.153 4.623 4.470 -0.001 0.000 0.222 114 S C 0.908 175.502 174.600 -0.010 0.000 0.985 114 S CA -0.081 58.101 58.200 -0.030 0.000 0.921 114 S CB 0.066 63.254 63.200 -0.020 0.000 0.772 114 S HN 0.699 nan 8.310 nan 0.000 0.529 115 S N 2.226 117.931 115.700 0.008 0.000 2.562 115 S HA 0.233 4.703 4.470 -0.001 0.000 0.281 115 S C 0.709 175.311 174.600 0.004 0.000 1.333 115 S CA -0.194 58.019 58.200 0.022 0.000 1.052 115 S CB 0.600 63.823 63.200 0.038 0.000 0.884 115 S HN 0.367 nan 8.310 nan 0.000 0.506 116 R N 1.069 121.579 120.500 0.017 0.000 2.517 116 R HA 0.334 4.674 4.340 -0.001 0.000 0.250 116 R C 1.588 177.908 176.300 0.033 0.000 1.213 116 R CA -0.666 55.435 56.100 0.002 0.000 1.146 116 R CB 0.032 30.338 30.300 0.011 0.000 1.279 116 R HN 0.533 nan 8.270 nan 0.000 0.597 117 S N 0.826 116.537 115.700 0.018 0.000 2.359 117 S HA -0.249 4.221 4.470 -0.001 0.000 0.223 117 S C 1.996 176.659 174.600 0.105 0.000 1.039 117 S CA 1.844 60.076 58.200 0.053 0.000 1.042 117 S CB -0.410 62.803 63.200 0.022 0.000 0.915 117 S HN 0.707 nan 8.310 nan 0.000 0.439 118 A N 1.530 124.392 122.820 0.070 0.000 1.865 118 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 118 A C 2.425 180.050 177.584 0.068 0.000 1.191 118 A CA 2.456 54.534 52.037 0.069 0.000 0.623 118 A CB -1.171 17.868 19.000 0.064 0.000 0.826 118 A HN 0.652 nan 8.150 nan 0.000 0.444 119 S N -1.451 114.285 115.700 0.060 0.000 2.387 119 S HA -0.142 4.328 4.470 -0.001 0.000 0.226 119 S C 1.881 176.411 174.600 -0.116 0.000 1.026 119 S CA 1.332 59.513 58.200 -0.032 0.000 0.972 119 S CB -0.741 62.422 63.200 -0.062 0.000 0.814 119 S HN 0.579 nan 8.310 nan 0.000 0.477 120 F N 3.091 122.946 119.950 -0.158 0.000 2.126 120 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 120 F C 1.828 177.527 175.800 -0.168 0.000 1.096 120 F CA 2.136 60.021 58.000 -0.192 0.000 1.255 120 F CB -0.467 38.432 39.000 -0.169 0.000 0.997 120 F HN 0.159 nan 8.300 nan 0.000 0.479 121 D N 0.156 120.525 120.400 -0.052 0.000 2.117 121 D HA -0.171 4.468 4.640 -0.001 0.000 0.198 121 D C 2.378 178.587 176.300 -0.152 0.000 0.982 121 D CA 1.620 55.558 54.000 -0.103 0.000 0.828 121 D CB -0.339 40.485 40.800 0.040 0.000 0.967 121 D HN 0.380 nan 8.370 nan 0.000 0.464 122 M N 0.438 119.983 119.600 -0.091 0.000 2.099 122 M HA -0.130 4.350 4.480 -0.001 0.000 0.262 122 M C 2.098 178.341 176.300 -0.095 0.000 1.067 122 M CA 1.389 56.669 55.300 -0.035 0.000 1.124 122 M CB -0.160 32.500 32.600 0.101 0.000 1.353 122 M HN -0.123 nan 8.290 nan 0.000 0.410 123 K N -0.204 120.056 120.400 -0.234 0.000 2.148 123 K HA -0.093 4.227 4.320 -0.001 0.000 0.204 123 K C 1.799 178.283 176.600 -0.194 0.000 1.050 123 K CA 1.796 57.941 56.287 -0.237 0.000 0.942 123 K CB -0.349 31.917 32.500 -0.391 0.000 0.724 123 K HN 0.466 nan 8.250 nan 0.000 0.446 124 T N -1.709 112.597 114.554 -0.413 0.000 3.086 124 T HA 0.037 4.386 4.350 -0.001 0.000 0.250 124 T C 1.707 176.336 174.700 -0.118 0.000 1.074 124 T CA 0.372 62.273 62.100 -0.331 0.000 0.988 124 T CB 0.068 68.350 68.868 -0.977 0.000 0.988 124 T HN 0.107 nan 8.240 nan 0.000 0.530 125 S N 2.257 117.879 115.700 -0.130 0.000 2.419 125 S HA -0.081 4.389 4.470 -0.001 0.000 0.235 125 S C 1.876 176.422 174.600 -0.090 0.000 1.019 125 S CA 0.346 58.495 58.200 -0.085 0.000 0.982 125 S CB -0.462 62.700 63.200 -0.063 0.000 0.789 125 S HN 0.596 nan 8.310 nan 0.000 0.490 126 R N 0.074 120.457 120.500 -0.194 0.000 2.393 126 R HA 0.234 4.574 4.340 -0.001 0.000 0.244 126 R C 0.059 176.089 176.300 -0.451 0.000 0.920 126 R CA 0.070 55.978 56.100 -0.320 0.000 1.076 126 R CB 0.155 30.217 30.300 -0.396 0.000 1.119 126 R HN 0.541 nan 8.270 nan 0.000 0.524 127 H N -0.521 118.630 119.070 0.136 0.000 2.549 127 H HA 0.240 4.796 4.556 -0.000 0.000 0.253 127 H C 0.738 176.274 175.328 0.346 0.000 1.170 127 H CA -0.473 55.716 56.048 0.235 0.000 0.943 127 H CB 0.768 30.738 29.762 0.346 0.000 1.849 127 H HN -0.112 nan 8.280 nan 0.000 0.603 128 K N 0.933 121.501 120.400 0.280 0.000 2.097 128 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 128 K C 1.478 178.238 176.600 0.266 0.000 1.049 128 K CA 0.942 57.389 56.287 0.266 0.000 0.933 128 K CB 0.328 32.917 32.500 0.148 0.000 0.717 128 K HN 0.379 nan 8.250 nan 0.000 0.442 129 E N -0.046 120.285 120.200 0.219 0.000 2.072 129 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 129 E C 1.717 178.438 176.600 0.201 0.000 0.985 129 E CA 0.756 57.261 56.400 0.177 0.000 0.801 129 E CB -0.346 29.436 29.700 0.136 0.000 0.750 129 E HN 0.251 nan 8.360 nan 0.000 0.452 130 F N -0.099 119.888 119.950 0.063 0.000 2.146 130 F HA -0.113 4.414 4.527 -0.001 0.000 0.298 130 F C 1.526 177.327 175.800 0.001 0.000 1.096 130 F CA 1.139 59.105 58.000 -0.058 0.000 1.275 130 F CB -0.143 38.715 39.000 -0.237 0.000 1.008 130 F HN -0.050 nan 8.300 nan 0.000 0.480 131 F N 0.625 120.769 119.950 0.324 0.000 2.365 131 F HA -0.095 4.432 4.527 -0.001 0.000 0.300 131 F C 2.786 178.739 175.800 0.256 0.000 1.090 131 F CA 1.122 59.272 58.000 0.250 0.000 1.408 131 F CB -1.149 37.969 39.000 0.196 0.000 1.060 131 F HN 0.118 nan 8.300 nan 0.000 0.534 132 S N -0.297 115.570 115.700 0.278 0.000 2.515 132 S HA -0.069 4.401 4.470 -0.001 0.000 0.231 132 S C 1.727 176.383 174.600 0.093 0.000 0.987 132 S CA 0.565 58.873 58.200 0.180 0.000 0.936 132 S CB -0.773 62.505 63.200 0.130 0.000 0.766 132 S HN 0.455 nan 8.310 nan 0.000 0.528 133 L N -0.403 120.838 121.223 0.030 0.000 2.395 133 L HA 0.284 4.624 4.340 -0.001 0.000 0.218 133 L C 0.234 176.905 176.870 -0.332 0.000 1.130 133 L CA 0.125 54.887 54.840 -0.130 0.000 0.826 133 L CB -0.352 41.580 42.059 -0.211 0.000 0.941 133 L HN 0.253 nan 8.230 nan 0.000 0.451 134 F N -0.811 118.988 119.950 -0.252 0.000 2.389 134 F HA 0.023 4.549 4.527 -0.001 0.000 0.337 134 F C 1.768 177.336 175.800 -0.388 0.000 1.112 134 F CA 0.272 58.003 58.000 -0.447 0.000 1.192 134 F CB 1.127 40.044 39.000 -0.137 0.000 1.185 134 F HN -0.232 nan 8.300 nan 0.000 0.552 135 S N 1.618 117.108 115.700 -0.349 0.000 2.382 135 S HA -0.139 4.331 4.470 -0.001 0.000 0.228 135 S C 0.204 174.782 174.600 -0.037 0.000 1.027 135 S CA 1.373 59.481 58.200 -0.154 0.000 0.991 135 S CB -0.473 62.715 63.200 -0.019 0.000 0.823 135 S HN 0.776 nan 8.310 nan 0.000 0.469 136 H N -2.306 116.719 119.070 -0.075 0.000 2.967 136 H HA 0.542 5.097 4.556 -0.001 0.000 0.318 136 H C -1.732 173.558 175.328 -0.063 0.000 1.375 136 H CA -1.092 54.902 56.048 -0.090 0.000 1.132 136 H CB 0.366 30.026 29.762 -0.171 0.000 1.848 136 H HN 0.235 nan 8.280 nan 0.000 0.524 137 I N 1.628 122.217 120.570 0.032 0.000 2.498 137 I HA 0.336 4.506 4.170 -0.001 0.000 0.290 137 I C -0.654 175.424 176.117 -0.065 0.000 1.032 137 I CA -1.068 60.184 61.300 -0.080 0.000 1.073 137 I CB 2.347 40.214 38.000 -0.222 0.000 1.251 137 I HN 0.286 nan 8.210 nan 0.000 0.426 138 V N 6.842 126.720 119.914 -0.059 0.000 2.409 138 V HA 0.461 4.580 4.120 -0.001 0.000 0.291 138 V C 0.103 176.113 176.094 -0.140 0.000 1.020 138 V CA -0.528 61.726 62.300 -0.077 0.000 0.848 138 V CB 1.505 33.320 31.823 -0.014 0.000 0.990 138 V HN 0.487 nan 8.190 nan 0.000 0.430 139 L N 2.893 124.008 121.223 -0.181 0.000 2.431 139 L HA 0.550 4.890 4.340 -0.001 0.000 0.260 139 L C 1.847 178.647 176.870 -0.117 0.000 1.098 139 L CA -0.200 54.531 54.840 -0.182 0.000 0.800 139 L CB 0.723 42.644 42.059 -0.231 0.000 1.210 139 L HN 0.699 nan 8.230 nan 0.000 0.465 140 G N -0.186 108.560 108.800 -0.091 0.000 2.448 140 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.219 140 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.219 140 G C 0.726 175.587 174.900 -0.063 0.000 1.127 140 G CA 0.677 45.735 45.100 -0.070 0.000 0.766 140 G HN 0.848 nan 8.290 nan 0.000 0.552 141 D N 0.041 120.404 120.400 -0.063 0.000 2.336 141 D HA 0.038 4.678 4.640 -0.001 0.000 0.228 141 D C 0.273 176.533 176.300 -0.066 0.000 1.120 141 D CA -0.492 53.475 54.000 -0.055 0.000 0.839 141 D CB -0.272 40.503 40.800 -0.042 0.000 0.932 141 D HN 0.193 nan 8.370 nan 0.000 0.509 142 D N 1.192 121.545 120.400 -0.078 0.000 2.414 142 D HA -0.005 4.635 4.640 -0.001 0.000 0.242 142 D C -1.241 175.016 176.300 -0.072 0.000 1.129 142 D CA -1.398 52.554 54.000 -0.079 0.000 0.885 142 D CB 1.889 42.638 40.800 -0.086 0.000 1.198 142 D HN -0.117 nan 8.370 nan 0.000 0.437 143 P HA -0.139 nan 4.420 nan 0.000 0.217 143 P C 0.617 177.878 177.300 -0.065 0.000 1.148 143 P CA 1.108 64.171 63.100 -0.061 0.000 0.828 143 P CB 0.284 31.951 31.700 -0.055 0.000 0.783 144 E N -0.954 119.207 120.200 -0.065 0.000 2.478 144 E HA 0.056 4.405 4.350 -0.001 0.000 0.194 144 E C 0.297 176.857 176.600 -0.066 0.000 1.045 144 E CA 0.188 56.551 56.400 -0.061 0.000 0.868 144 E CB 0.070 29.736 29.700 -0.057 0.000 0.885 144 E HN 0.138 nan 8.360 nan 0.000 0.505 145 V N 2.613 122.482 119.914 -0.075 0.000 2.353 145 V HA 0.066 4.186 4.120 -0.001 0.000 0.264 145 V C 1.401 177.429 176.094 -0.110 0.000 1.049 145 V CA 0.070 62.321 62.300 -0.082 0.000 0.896 145 V CB 1.256 33.029 31.823 -0.083 0.000 1.025 145 V HN 0.104 nan 8.190 nan 0.000 0.475 146 Q N 2.916 122.627 119.800 -0.148 0.000 2.163 146 Q HA 0.043 4.382 4.340 -0.001 0.000 0.198 146 Q C 0.088 175.827 176.000 -0.435 0.000 0.954 146 Q CA 0.877 56.500 55.803 -0.300 0.000 0.851 146 Q CB 0.389 28.913 28.738 -0.357 0.000 0.928 146 Q HN 0.758 nan 8.270 nan 0.000 0.459 147 H N -1.288 117.759 119.070 -0.039 0.000 2.600 147 H HA 0.351 4.907 4.556 -0.001 0.000 0.357 147 H C -0.372 174.922 175.328 -0.057 0.000 1.106 147 H CA -0.202 55.822 56.048 -0.039 0.000 1.193 147 H CB 1.558 31.302 29.762 -0.030 0.000 1.594 147 H HN 0.292 nan 8.280 nan 0.000 0.526 148 G N 1.240 110.087 108.800 0.079 0.000 2.653 148 G HA2 0.130 4.089 3.960 -0.001 0.000 0.265 148 G HA3 0.130 4.089 3.960 -0.001 0.000 0.265 148 G C -0.232 174.656 174.900 -0.020 0.000 1.237 148 G CA -0.663 44.435 45.100 -0.003 0.000 0.946 148 G HN 0.448 nan 8.290 nan 0.000 0.522 149 K N 0.957 121.320 120.400 -0.062 0.000 2.485 149 K HA 0.070 4.389 4.320 -0.001 0.000 0.277 149 K C -1.417 175.173 176.600 -0.018 0.000 0.990 149 K CA -0.549 55.708 56.287 -0.049 0.000 0.994 149 K CB 0.925 33.392 32.500 -0.055 0.000 0.906 149 K HN 0.288 nan 8.250 nan 0.000 0.488 150 P HA 0.010 nan 4.420 nan 0.000 0.257 150 P C -0.773 176.534 177.300 0.011 0.000 1.325 150 P CA 0.180 63.288 63.100 0.012 0.000 0.850 150 P CB 0.325 32.035 31.700 0.015 0.000 1.324 151 D N 2.425 122.822 120.400 -0.006 0.000 2.399 151 D HA 0.027 4.666 4.640 -0.001 0.000 0.241 151 D C -1.304 175.002 176.300 0.010 0.000 1.133 151 D CA -0.914 53.090 54.000 0.007 0.000 0.890 151 D CB 1.358 42.175 40.800 0.028 0.000 1.201 151 D HN 0.147 nan 8.370 nan 0.000 0.432 152 P HA -0.056 nan 4.420 nan 0.000 0.241 152 P C 0.396 177.716 177.300 0.032 0.000 1.191 152 P CA 0.497 63.643 63.100 0.076 0.000 0.771 152 P CB 0.472 32.229 31.700 0.095 0.000 0.929 153 D N 0.649 121.050 120.400 0.002 0.000 2.154 153 D HA -0.214 4.425 4.640 -0.001 0.000 0.190 153 D C 1.861 178.125 176.300 -0.059 0.000 1.003 153 D CA 1.060 55.052 54.000 -0.013 0.000 0.849 153 D CB -1.110 39.684 40.800 -0.010 0.000 0.942 153 D HN 0.173 nan 8.370 nan 0.000 0.446 154 I N -0.531 119.936 120.570 -0.172 0.000 2.208 154 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 154 I C 1.605 177.634 176.117 -0.146 0.000 1.097 154 I CA 1.364 62.516 61.300 -0.247 0.000 1.363 154 I CB 0.002 37.741 38.000 -0.435 0.000 1.051 154 I HN -0.113 nan 8.210 nan 0.000 0.413 155 F N -0.193 119.780 119.950 0.038 0.000 2.335 155 F HA 0.058 4.585 4.527 -0.001 0.000 0.296 155 F C 2.108 177.940 175.800 0.054 0.000 1.091 155 F CA 0.725 58.756 58.000 0.052 0.000 1.399 155 F CB -0.950 38.078 39.000 0.046 0.000 1.067 155 F HN -0.033 nan 8.300 nan 0.000 0.520 156 L N -0.192 121.147 121.223 0.193 0.000 2.042 156 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 156 L C 2.708 179.628 176.870 0.082 0.000 1.076 156 L CA 1.385 56.295 54.840 0.117 0.000 0.749 156 L CB -1.057 41.046 42.059 0.073 0.000 0.893 156 L HN 0.149 nan 8.230 nan 0.000 0.432 157 A N -1.148 121.701 122.820 0.049 0.000 1.930 157 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 157 A C 2.468 180.059 177.584 0.011 0.000 1.175 157 A CA 1.723 53.763 52.037 0.005 0.000 0.627 157 A CB -1.206 17.779 19.000 -0.026 0.000 0.815 157 A HN 0.582 nan 8.150 nan 0.000 0.443 158 C N -0.778 118.577 119.300 0.093 0.000 2.446 158 C HA 0.119 4.579 4.460 -0.001 0.000 0.277 158 C C 3.178 178.279 174.990 0.186 0.000 1.275 158 C CA 1.191 60.312 59.018 0.172 0.000 1.727 158 C CB -1.254 26.641 27.740 0.258 0.000 2.010 158 C HN 0.664 nan 8.230 nan 0.000 0.486 159 A N 0.081 123.040 122.820 0.232 0.000 1.930 159 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 159 A C 2.212 179.936 177.584 0.233 0.000 1.175 159 A CA 1.600 53.834 52.037 0.329 0.000 0.627 159 A CB -0.542 18.589 19.000 0.218 0.000 0.815 159 A HN 0.755 nan 8.150 nan 0.000 0.443 160 K N -0.982 119.468 120.400 0.083 0.000 2.288 160 K HA -0.028 4.292 4.320 -0.001 0.000 0.201 160 K C 2.058 178.624 176.600 -0.056 0.000 1.048 160 K CA 0.930 57.229 56.287 0.020 0.000 0.956 160 K CB -0.040 32.457 32.500 -0.005 0.000 0.746 160 K HN 0.354 nan 8.250 nan 0.000 0.461 161 R N 0.093 120.465 120.500 -0.214 0.000 2.276 161 R HA 0.038 4.378 4.340 -0.001 0.000 0.203 161 R C -0.164 175.887 176.300 -0.416 0.000 1.017 161 R CA 0.092 55.916 56.100 -0.460 0.000 1.010 161 R CB 0.102 29.869 30.300 -0.888 0.000 0.900 161 R HN -0.087 nan 8.270 nan 0.000 0.469 162 F N -0.200 119.699 119.950 -0.084 0.000 2.518 162 F HA 0.068 4.595 4.527 -0.000 0.000 0.359 162 F C 0.693 176.505 175.800 0.021 0.000 1.118 162 F CA 0.506 58.556 58.000 0.083 0.000 1.287 162 F CB 1.216 40.303 39.000 0.144 0.000 1.132 162 F HN -0.220 nan 8.300 nan 0.000 0.587 163 S N 4.624 120.490 115.700 0.278 0.000 2.733 163 S HA 0.518 4.987 4.470 -0.001 0.000 0.307 163 S C -2.324 172.368 174.600 0.153 0.000 1.127 163 S CA -1.310 56.979 58.200 0.148 0.000 1.097 163 S CB 0.134 63.385 63.200 0.085 0.000 1.003 163 S HN 0.448 nan 8.310 nan 0.000 0.477 164 P HA 0.485 nan 4.420 nan 0.000 0.281 164 P C -2.971 174.376 177.300 0.078 0.000 1.249 164 P CA -1.617 61.533 63.100 0.083 0.000 0.810 164 P CB 0.198 31.931 31.700 0.055 0.000 1.008 165 P HA 0.238 nan 4.420 nan 0.000 0.275 165 P C -2.337 174.902 177.300 -0.102 0.000 1.227 165 P CA -1.178 61.930 63.100 0.013 0.000 0.781 165 P CB -0.170 31.545 31.700 0.026 0.000 0.906 166 P HA 0.260 nan 4.420 nan 0.000 0.280 166 P C -0.623 176.606 177.300 -0.118 0.000 1.272 166 P CA -0.631 62.307 63.100 -0.269 0.000 0.819 166 P CB 0.732 32.080 31.700 -0.587 0.000 1.122 167 A N 2.183 124.961 122.820 -0.070 0.000 2.540 167 A HA 0.068 4.388 4.320 -0.001 0.000 0.239 167 A C 1.787 179.354 177.584 -0.028 0.000 1.061 167 A CA -0.129 51.889 52.037 -0.032 0.000 0.758 167 A CB -0.394 18.597 19.000 -0.015 0.000 0.991 167 A HN 0.495 nan 8.150 nan 0.000 0.502 168 M N 1.673 121.269 119.600 -0.006 0.000 2.144 168 M HA -0.218 4.262 4.480 -0.001 0.000 0.260 168 M C 1.923 178.222 176.300 -0.002 0.000 1.067 168 M CA 2.275 57.580 55.300 0.008 0.000 1.095 168 M CB -1.555 31.058 32.600 0.022 0.000 1.365 168 M HN 0.984 nan 8.290 nan 0.000 0.406 169 E N -0.345 119.854 120.200 -0.002 0.000 2.333 169 E HA -0.164 4.186 4.350 -0.001 0.000 0.198 169 E C 1.057 177.658 176.600 0.002 0.000 1.007 169 E CA 0.784 57.184 56.400 -0.001 0.000 0.845 169 E CB -0.232 29.470 29.700 0.004 0.000 0.766 169 E HN 0.311 nan 8.360 nan 0.000 0.507 170 K N 0.531 120.931 120.400 0.001 0.000 2.417 170 K HA 0.163 4.483 4.320 -0.001 0.000 0.196 170 K C -0.262 176.351 176.600 0.022 0.000 1.023 170 K CA -0.061 56.237 56.287 0.019 0.000 1.122 170 K CB 0.177 32.695 32.500 0.030 0.000 0.850 170 K HN 0.151 nan 8.250 nan 0.000 0.521 171 C N 1.250 120.546 119.300 -0.006 0.000 2.376 171 C HA 0.526 4.986 4.460 -0.001 0.000 0.335 171 C C -0.114 174.815 174.990 -0.101 0.000 1.229 171 C CA -1.196 57.815 59.018 -0.012 0.000 1.867 171 C CB 0.463 28.216 27.740 0.020 0.000 2.319 171 C HN 0.256 nan 8.230 nan 0.000 0.515 172 L N 3.868 124.996 121.223 -0.158 0.000 2.325 172 L HA 0.694 5.033 4.340 -0.001 0.000 0.281 172 L C -0.486 176.134 176.870 -0.417 0.000 1.004 172 L CA 0.075 54.694 54.840 -0.369 0.000 0.823 172 L CB 1.277 43.042 42.059 -0.491 0.000 1.236 172 L HN 0.561 nan 8.230 nan 0.000 0.415 173 V N 5.364 124.966 119.914 -0.520 0.000 2.539 173 V HA 0.438 4.558 4.120 -0.001 0.000 0.292 173 V C -0.406 175.290 176.094 -0.663 0.000 1.045 173 V CA -0.251 61.726 62.300 -0.538 0.000 0.945 173 V CB 1.394 32.783 31.823 -0.722 0.000 0.993 173 V HN 0.535 nan 8.190 nan 0.000 0.464 174 F N 2.664 122.349 119.950 -0.442 0.000 2.426 174 F HA 0.611 5.138 4.527 -0.000 0.000 0.348 174 F C 0.431 176.185 175.800 -0.077 0.000 1.124 174 F CA -0.280 57.558 58.000 -0.270 0.000 1.008 174 F CB 1.464 40.310 39.000 -0.255 0.000 1.139 174 F HN 0.387 nan 8.300 nan 0.000 0.452 175 E N 1.820 122.074 120.200 0.090 0.000 2.393 175 E HA 0.160 4.509 4.350 -0.001 0.000 0.273 175 E C -0.425 176.258 176.600 0.139 0.000 0.918 175 E CA -0.255 56.226 56.400 0.134 0.000 0.773 175 E CB 2.187 31.943 29.700 0.093 0.000 1.275 175 E HN 0.681 nan 8.360 nan 0.000 0.451 176 D N -0.718 119.773 120.400 0.151 0.000 2.423 176 D HA 0.169 4.809 4.640 -0.001 0.000 0.208 176 D C 0.123 176.500 176.300 0.128 0.000 1.068 176 D CA -0.053 54.031 54.000 0.139 0.000 0.860 176 D CB 0.597 41.486 40.800 0.148 0.000 0.992 176 D HN 0.250 nan 8.370 nan 0.000 0.504 177 A N 0.967 123.861 122.820 0.123 0.000 2.355 177 A HA 0.590 4.909 4.320 -0.001 0.000 0.324 177 A C -2.077 175.565 177.584 0.097 0.000 1.117 177 A CA -1.488 50.616 52.037 0.111 0.000 0.785 177 A CB 1.984 21.042 19.000 0.095 0.000 1.254 177 A HN -0.214 nan 8.150 nan 0.000 0.453 178 P HA -0.169 nan 4.420 nan 0.000 0.218 178 P C 1.167 178.507 177.300 0.066 0.000 1.148 178 P CA 1.687 64.829 63.100 0.070 0.000 0.822 178 P CB 0.060 31.797 31.700 0.061 0.000 0.784 179 N N -0.255 118.481 118.700 0.061 0.000 2.166 179 N HA -0.109 4.631 4.740 -0.001 0.000 0.186 179 N C 1.919 177.487 175.510 0.097 0.000 1.019 179 N CA 2.183 55.267 53.050 0.056 0.000 0.856 179 N CB -1.787 36.717 38.487 0.029 0.000 0.993 179 N HN 0.125 nan 8.380 nan 0.000 0.426 180 G N 0.528 109.413 108.800 0.142 0.000 2.421 180 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.217 180 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.217 180 G C 1.609 176.655 174.900 0.243 0.000 1.143 180 G CA 0.704 45.967 45.100 0.272 0.000 0.784 180 G HN 0.238 nan 8.290 nan 0.000 0.541 181 V N 0.634 120.621 119.914 0.122 0.000 2.295 181 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 181 V C 2.591 178.726 176.094 0.068 0.000 1.049 181 V CA 2.298 64.633 62.300 0.058 0.000 1.024 181 V CB -0.340 31.506 31.823 0.038 0.000 0.648 181 V HN 0.550 nan 8.190 nan 0.000 0.447 182 E N 0.030 120.277 120.200 0.078 0.000 2.077 182 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 182 E C 2.251 178.907 176.600 0.095 0.000 0.989 182 E CA 1.359 57.799 56.400 0.067 0.000 0.800 182 E CB -0.221 29.509 29.700 0.051 0.000 0.746 182 E HN 0.565 nan 8.360 nan 0.000 0.452 183 A N 1.233 124.144 122.820 0.152 0.000 1.883 183 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 183 A C 2.404 180.172 177.584 0.306 0.000 1.186 183 A CA 1.957 54.123 52.037 0.215 0.000 0.624 183 A CB -0.846 18.285 19.000 0.218 0.000 0.822 183 A HN 0.419 nan 8.150 nan 0.000 0.444 184 A N -0.328 122.660 122.820 0.280 0.000 1.902 184 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 184 A C 2.186 179.781 177.584 0.018 0.000 1.181 184 A CA 1.538 53.595 52.037 0.033 0.000 0.623 184 A CB -0.607 18.236 19.000 -0.262 0.000 0.818 184 A HN 0.479 nan 8.150 nan 0.000 0.443 185 L N -0.939 120.298 121.223 0.023 0.000 2.056 185 L HA -0.157 4.183 4.340 -0.001 0.000 0.207 185 L C 3.020 179.909 176.870 0.031 0.000 1.078 185 L CA 1.014 55.862 54.840 0.012 0.000 0.749 185 L CB -0.512 41.554 42.059 0.011 0.000 0.901 185 L HN 0.433 nan 8.230 nan 0.000 0.433 186 A N -0.064 122.788 122.820 0.054 0.000 2.067 186 A HA -0.018 4.302 4.320 -0.001 0.000 0.219 186 A C 2.340 179.960 177.584 0.059 0.000 1.158 186 A CA 1.309 53.377 52.037 0.051 0.000 0.661 186 A CB -0.467 18.564 19.000 0.052 0.000 0.801 186 A HN 0.378 nan 8.150 nan 0.000 0.452 187 A N -1.578 121.292 122.820 0.084 0.000 2.235 187 A HA 0.393 4.712 4.320 -0.001 0.000 0.208 187 A C 1.787 179.400 177.584 0.048 0.000 1.172 187 A CA 1.189 53.278 52.037 0.086 0.000 0.786 187 A CB -0.944 18.145 19.000 0.149 0.000 0.804 187 A HN 1.823 nan 8.150 nan 0.000 0.479 188 G N -1.689 107.128 108.800 0.028 0.000 2.136 188 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.242 188 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.242 188 G C 0.104 175.001 174.900 -0.005 0.000 0.989 188 G CA 0.570 45.677 45.100 0.012 0.000 0.682 188 G HN 0.438 nan 8.290 nan 0.000 0.522 189 M N -0.127 119.459 119.600 -0.023 0.000 2.528 189 M HA 0.477 4.957 4.480 -0.001 0.000 0.318 189 M C 0.652 176.898 176.300 -0.091 0.000 1.195 189 M CA -0.623 54.639 55.300 -0.064 0.000 1.000 189 M CB 1.331 33.866 32.600 -0.108 0.000 1.615 189 M HN 0.181 nan 8.290 nan 0.000 0.469 190 Q N 0.574 120.305 119.800 -0.115 0.000 2.312 190 Q HA 0.571 4.910 4.340 -0.001 0.000 0.236 190 Q C -1.169 174.671 176.000 -0.266 0.000 0.965 190 Q CA -0.502 55.222 55.803 -0.131 0.000 0.894 190 Q CB 2.154 30.856 28.738 -0.060 0.000 1.225 190 Q HN 0.514 nan 8.270 nan 0.000 0.478 191 V N 1.890 121.653 119.914 -0.252 0.000 2.623 191 V HA 0.355 4.475 4.120 -0.001 0.000 0.304 191 V C -1.229 174.659 176.094 -0.343 0.000 1.054 191 V CA -0.691 61.402 62.300 -0.344 0.000 0.882 191 V CB 2.036 33.717 31.823 -0.238 0.000 1.002 191 V HN 0.534 nan 8.190 nan 0.000 0.424 192 V N 7.976 127.541 119.914 -0.582 0.000 2.406 192 V HA 0.439 4.559 4.120 -0.001 0.000 0.272 192 V C 0.300 176.258 176.094 -0.226 0.000 1.043 192 V CA -0.193 61.843 62.300 -0.441 0.000 0.915 192 V CB 1.379 32.709 31.823 -0.823 0.000 0.988 192 V HN 0.914 nan 8.190 nan 0.000 0.466 193 M N 5.485 125.048 119.600 -0.061 0.000 2.268 193 M HA 0.527 5.007 4.480 -0.001 0.000 0.344 193 M C -1.103 175.247 176.300 0.083 0.000 1.106 193 M CA -0.484 54.828 55.300 0.020 0.000 1.010 193 M CB 1.630 34.249 32.600 0.032 0.000 1.649 193 M HN 0.433 nan 8.290 nan 0.000 0.443 194 V N 7.298 127.282 119.914 0.115 0.000 2.225 194 V HA 0.368 4.488 4.120 -0.001 0.000 0.264 194 V C -2.162 173.998 176.094 0.111 0.000 1.067 194 V CA -1.165 61.214 62.300 0.131 0.000 0.903 194 V CB 0.227 32.148 31.823 0.164 0.000 1.136 194 V HN 0.707 nan 8.190 nan 0.000 0.456 195 P HA 0.175 nan 4.420 nan 0.000 0.278 195 P C -0.302 177.030 177.300 0.052 0.000 1.258 195 P CA -0.364 62.787 63.100 0.085 0.000 0.811 195 P CB 1.116 32.860 31.700 0.074 0.000 1.063 196 D N 0.436 120.867 120.400 0.052 0.000 2.493 196 D HA -0.039 4.601 4.640 -0.001 0.000 0.240 196 D C 1.660 177.861 176.300 -0.165 0.000 1.142 196 D CA 0.503 54.474 54.000 -0.049 0.000 0.872 196 D CB 0.711 41.474 40.800 -0.062 0.000 1.173 196 D HN 0.482 nan 8.370 nan 0.000 0.467 197 G N 4.097 112.795 108.800 -0.169 0.000 2.479 197 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.220 197 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.220 197 G C 1.287 175.997 174.900 -0.316 0.000 1.115 197 G CA 0.205 45.194 45.100 -0.183 0.000 0.757 197 G HN 0.577 nan 8.290 nan 0.000 0.560 198 N N -0.249 118.088 118.700 -0.606 0.000 2.463 198 N HA 0.029 4.768 4.740 -0.001 0.000 0.181 198 N C 0.575 175.549 175.510 -0.894 0.000 1.078 198 N CA -0.115 52.376 53.050 -0.930 0.000 0.902 198 N CB 0.253 37.753 38.487 -1.645 0.000 0.970 198 N HN 0.267 nan 8.380 nan 0.000 0.451 199 L N 1.673 122.582 121.223 -0.524 0.000 2.455 199 L HA 0.048 4.388 4.340 -0.001 0.000 0.272 199 L C 0.687 177.561 176.870 0.006 0.000 1.174 199 L CA 0.073 54.902 54.840 -0.019 0.000 0.869 199 L CB 0.703 42.842 42.059 0.134 0.000 1.130 199 L HN -0.113 nan 8.230 nan 0.000 0.474 200 S N 4.200 119.966 115.700 0.111 0.000 2.546 200 S HA 0.039 4.509 4.470 -0.001 0.000 0.290 200 S C 1.431 176.065 174.600 0.057 0.000 1.290 200 S CA 0.105 58.348 58.200 0.072 0.000 1.069 200 S CB 0.309 63.568 63.200 0.098 0.000 0.846 200 S HN 0.786 nan 8.310 nan 0.000 0.495 201 R N 2.639 123.160 120.500 0.035 0.000 2.152 201 R HA -0.076 4.264 4.340 -0.001 0.000 0.232 201 R C 1.191 177.516 176.300 0.043 0.000 1.117 201 R CA 1.682 57.803 56.100 0.036 0.000 0.981 201 R CB -0.257 30.060 30.300 0.027 0.000 0.870 201 R HN 0.646 nan 8.270 nan 0.000 0.451 202 D N 0.661 121.086 120.400 0.043 0.000 2.265 202 D HA -0.132 4.507 4.640 -0.001 0.000 0.208 202 D C 1.359 177.686 176.300 0.045 0.000 0.977 202 D CA 1.044 55.068 54.000 0.041 0.000 0.871 202 D CB 0.022 40.845 40.800 0.038 0.000 0.925 202 D HN 0.281 nan 8.370 nan 0.000 0.485 203 L N 0.257 121.515 121.223 0.057 0.000 2.611 203 L HA 0.114 4.454 4.340 -0.001 0.000 0.229 203 L C 1.563 178.469 176.870 0.060 0.000 1.137 203 L CA 0.492 55.369 54.840 0.061 0.000 0.901 203 L CB -0.066 42.043 42.059 0.083 0.000 1.098 203 L HN 0.044 nan 8.230 nan 0.000 0.456 204 T N -6.202 108.385 114.554 0.055 0.000 3.040 204 T HA -0.024 4.326 4.350 -0.001 0.000 0.266 204 T C 1.624 176.352 174.700 0.046 0.000 1.005 204 T CA 0.494 62.626 62.100 0.054 0.000 0.906 204 T CB -0.061 68.841 68.868 0.058 0.000 1.082 204 T HN 0.241 nan 8.240 nan 0.000 0.531 205 T N -0.067 114.511 114.554 0.041 0.000 3.035 205 T HA 0.128 4.478 4.350 -0.001 0.000 0.268 205 T C 1.699 176.416 174.700 0.028 0.000 1.109 205 T CA 0.310 62.432 62.100 0.036 0.000 1.119 205 T CB -0.258 68.629 68.868 0.032 0.000 0.900 205 T HN 0.203 nan 8.240 nan 0.000 0.503 206 K N 1.128 121.544 120.400 0.026 0.000 2.323 206 K HA 0.430 4.750 4.320 -0.001 0.000 0.197 206 K C 1.200 177.806 176.600 0.009 0.000 1.043 206 K CA 0.301 56.599 56.287 0.017 0.000 0.997 206 K CB 0.066 32.576 32.500 0.018 0.000 0.807 206 K HN 0.508 nan 8.250 nan 0.000 0.497 207 A N 1.408 124.234 122.820 0.011 0.000 2.462 207 A HA 0.114 4.433 4.320 -0.001 0.000 0.243 207 A C 1.191 178.772 177.584 -0.005 0.000 1.076 207 A CA 0.071 52.104 52.037 -0.006 0.000 0.773 207 A CB 0.231 19.230 19.000 -0.002 0.000 1.010 207 A HN 0.200 nan 8.150 nan 0.000 0.493 208 T N 0.954 115.500 114.554 -0.014 0.000 2.720 208 T HA -0.057 4.293 4.350 -0.001 0.000 0.268 208 T C 0.441 175.146 174.700 0.008 0.000 1.037 208 T CA 1.876 63.983 62.100 0.012 0.000 1.144 208 T CB -0.321 68.585 68.868 0.064 0.000 0.864 208 T HN 0.535 nan 8.240 nan 0.000 0.444 209 L N 0.862 122.098 121.223 0.023 0.000 2.464 209 L HA 0.601 4.940 4.340 -0.001 0.000 0.266 209 L C -1.638 175.264 176.870 0.054 0.000 0.965 209 L CA -0.860 53.992 54.840 0.020 0.000 0.833 209 L CB 2.238 44.367 42.059 0.116 0.000 1.296 209 L HN -0.148 nan 8.230 nan 0.000 0.405 210 V N 5.880 125.852 119.914 0.098 0.000 2.487 210 V HA 0.591 4.711 4.120 -0.001 0.000 0.298 210 V C -0.284 175.926 176.094 0.193 0.000 1.028 210 V CA -0.491 61.885 62.300 0.126 0.000 0.860 210 V CB 1.551 33.441 31.823 0.113 0.000 0.991 210 V HN 0.641 nan 8.190 nan 0.000 0.427 211 L N 2.841 124.175 121.223 0.186 0.000 2.341 211 L HA 0.567 4.906 4.340 -0.001 0.000 0.267 211 L C 1.091 178.055 176.870 0.157 0.000 1.009 211 L CA -0.704 54.263 54.840 0.213 0.000 0.819 211 L CB 1.955 44.168 42.059 0.256 0.000 1.323 211 L HN 0.549 nan 8.230 nan 0.000 0.425 212 N N -0.002 118.782 118.700 0.141 0.000 2.270 212 N HA -0.089 4.650 4.740 -0.001 0.000 0.181 212 N C 0.099 175.668 175.510 0.099 0.000 1.016 212 N CA 0.755 53.862 53.050 0.096 0.000 0.870 212 N CB 0.426 38.955 38.487 0.071 0.000 0.979 212 N HN 0.576 nan 8.380 nan 0.000 0.431 213 S N -1.798 113.980 115.700 0.131 0.000 2.550 213 S HA 0.303 4.772 4.470 -0.001 0.000 0.270 213 S C 0.328 175.035 174.600 0.179 0.000 1.145 213 S CA -0.757 57.519 58.200 0.127 0.000 0.852 213 S CB 0.285 63.541 63.200 0.093 0.000 1.119 213 S HN 0.109 nan 8.310 nan 0.000 0.465 214 L N 2.796 124.122 121.223 0.171 0.000 2.265 214 L HA -0.082 4.257 4.340 -0.001 0.000 0.215 214 L C 2.252 179.259 176.870 0.228 0.000 1.117 214 L CA 1.106 56.076 54.840 0.216 0.000 0.782 214 L CB -0.265 41.882 42.059 0.146 0.000 0.914 214 L HN 0.771 nan 8.230 nan 0.000 0.441 215 Q N -0.516 119.375 119.800 0.150 0.000 2.364 215 Q HA -0.175 4.165 4.340 -0.001 0.000 0.209 215 Q C 0.826 176.928 176.000 0.169 0.000 0.977 215 Q CA 0.940 56.812 55.803 0.115 0.000 0.885 215 Q CB 0.054 28.825 28.738 0.054 0.000 0.941 215 Q HN 0.457 nan 8.270 nan 0.000 0.464 216 D N -0.504 120.034 120.400 0.230 0.000 2.349 216 D HA 0.002 4.641 4.640 -0.001 0.000 0.214 216 D C -0.382 176.112 176.300 0.324 0.000 1.063 216 D CA -0.026 54.123 54.000 0.248 0.000 0.847 216 D CB 0.041 40.988 40.800 0.246 0.000 0.933 216 D HN 0.080 nan 8.370 nan 0.000 0.513 217 F N 2.181 122.279 119.950 0.246 0.000 2.504 217 F HA 0.127 4.653 4.527 -0.001 0.000 0.369 217 F C 0.297 176.258 175.800 0.268 0.000 1.082 217 F CA -0.115 58.054 58.000 0.282 0.000 1.216 217 F CB 0.494 39.704 39.000 0.350 0.000 1.108 217 F HN -0.284 nan 8.300 nan 0.000 0.554 218 Q N 8.419 127.898 119.800 -0.536 0.000 2.425 218 Q HA 0.237 4.577 4.340 -0.001 0.000 0.254 218 Q C -1.892 173.597 176.000 -0.852 0.000 1.032 218 Q CA -1.770 53.748 55.803 -0.475 0.000 0.798 218 Q CB 1.577 30.186 28.738 -0.215 0.000 1.210 218 Q HN 0.458 nan 8.270 nan 0.000 0.491 219 P HA -0.222 nan 4.420 nan 0.000 0.220 219 P C 0.946 178.121 177.300 -0.209 0.000 1.148 219 P CA 1.029 63.826 63.100 -0.505 0.000 0.803 219 P CB 0.294 31.839 31.700 -0.258 0.000 0.782 220 E N 0.429 120.489 120.200 -0.232 0.000 2.338 220 E HA -0.125 4.225 4.350 -0.001 0.000 0.197 220 E C 1.706 178.207 176.600 -0.166 0.000 1.007 220 E CA 0.820 57.129 56.400 -0.152 0.000 0.849 220 E CB -1.192 28.426 29.700 -0.137 0.000 0.774 220 E HN 0.304 nan 8.360 nan 0.000 0.506 221 L N -0.527 120.550 121.223 -0.243 0.000 2.275 221 L HA -0.040 4.300 4.340 -0.001 0.000 0.215 221 L C 1.197 177.739 176.870 -0.547 0.000 1.119 221 L CA 0.925 55.525 54.840 -0.399 0.000 0.790 221 L CB -0.261 41.481 42.059 -0.528 0.000 0.919 221 L HN 0.012 nan 8.230 nan 0.000 0.443 222 F N -0.703 119.193 119.950 -0.089 0.000 2.772 222 F HA 0.351 4.877 4.527 -0.001 0.000 0.302 222 F C 1.438 177.220 175.800 -0.030 0.000 1.136 222 F CA 0.126 58.108 58.000 -0.030 0.000 1.322 222 F CB 0.393 39.423 39.000 0.050 0.000 0.967 222 F HN 0.044 nan 8.300 nan 0.000 0.513 223 G N 0.805 109.629 108.800 0.040 0.000 2.143 223 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.248 223 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.248 223 G C 0.040 174.946 174.900 0.011 0.000 0.991 223 G CA -0.039 45.067 45.100 0.011 0.000 0.689 223 G HN 0.314 nan 8.290 nan 0.000 0.522 224 L N 0.051 121.286 121.223 0.020 0.000 2.387 224 L HA 0.567 4.907 4.340 -0.001 0.000 0.266 224 L C -1.848 174.968 176.870 -0.091 0.000 1.059 224 L CA -2.602 52.230 54.840 -0.014 0.000 0.801 224 L CB 0.997 43.092 42.059 0.060 0.000 1.223 224 L HN -0.155 nan 8.230 nan 0.000 0.456 225 P HA 0.064 nan 4.420 nan 0.000 0.271 225 P C -0.796 176.410 177.300 -0.157 0.000 1.216 225 P CA -0.370 62.566 63.100 -0.275 0.000 0.776 225 P CB 0.741 31.968 31.700 -0.788 0.000 0.881 226 S N 2.390 118.005 115.700 -0.140 0.000 2.614 226 S HA 0.283 4.753 4.470 -0.001 0.000 0.265 226 S C -0.255 174.286 174.600 -0.099 0.000 1.303 226 S CA -0.437 57.661 58.200 -0.169 0.000 1.000 226 S CB -0.033 63.115 63.200 -0.087 0.000 0.935 226 S HN 0.218 nan 8.310 nan 0.000 0.551 227 Y N 1.170 121.389 120.300 -0.135 0.000 2.597 227 Y HA 0.365 4.915 4.550 -0.000 0.000 0.336 227 Y C 1.540 177.461 175.900 0.035 0.000 1.216 227 Y CA 0.807 58.838 58.100 -0.115 0.000 1.463 227 Y CB -0.409 37.950 38.460 -0.169 0.000 1.303 227 Y HN 0.988 nan 8.280 nan 0.000 0.576 228 E N 0.000 120.380 120.200 0.300 0.000 2.725 228 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 228 E CA 0.000 56.516 56.400 0.194 0.000 0.976 228 E CB 0.000 29.811 29.700 0.186 0.000 0.812 228 E HN 0.000 nan 8.360 nan 0.000 0.440