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 2wdr_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCHSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 R N 1.994 122.491 120.500 -0.005 0.000 2.486 2 R HA 0.896 5.237 4.340 0.000 0.000 0.286 2 R C -1.649 174.631 176.300 -0.033 0.000 0.999 2 R CA -0.624 55.475 56.100 -0.001 0.000 0.993 2 R CB 1.282 31.583 30.300 0.002 0.000 1.084 2 R HN 0.887 nan 8.270 nan 0.000 0.487 3 L N 2.589 123.791 121.223 -0.034 0.000 2.346 3 L HA 0.465 4.805 4.340 0.000 0.000 0.276 3 L C -0.549 176.188 176.870 -0.221 0.000 1.006 3 L CA -0.618 54.123 54.840 -0.166 0.000 0.817 3 L CB 2.178 44.139 42.059 -0.163 0.000 1.272 3 L HN 0.606 nan 8.230 nan 0.000 0.421 4 E N 2.365 122.340 120.200 -0.375 0.000 2.187 4 E HA 0.552 4.902 4.350 0.000 0.000 0.268 4 E C -1.580 174.766 176.600 -0.423 0.000 0.896 4 E CA -0.511 55.745 56.400 -0.240 0.000 0.766 4 E CB 2.297 31.937 29.700 -0.099 0.000 1.142 4 E HN 0.221 nan 8.360 nan 0.000 0.408 5 F N 0.610 120.611 119.950 0.086 0.000 2.561 5 F HA 0.405 4.933 4.527 0.001 0.000 0.321 5 F C 0.349 176.226 175.800 0.127 0.000 1.065 5 F CA -0.844 57.206 58.000 0.084 0.000 0.934 5 F CB 2.224 41.260 39.000 0.060 0.000 1.215 5 F HN 0.205 nan 8.300 nan 0.000 0.471 6 S N 3.195 119.069 115.700 0.291 0.000 2.707 6 S HA 0.715 5.185 4.470 0.000 0.000 0.312 6 S C -1.031 173.699 174.600 0.218 0.000 1.116 6 S CA -0.382 57.954 58.200 0.227 0.000 1.078 6 S CB -0.052 63.230 63.200 0.136 0.000 0.997 6 S HN 0.491 nan 8.310 nan 0.000 0.477 7 I N 4.492 125.209 120.570 0.245 0.000 2.433 7 I HA 0.334 4.504 4.170 0.000 0.000 0.292 7 I C -0.509 175.739 176.117 0.219 0.000 1.001 7 I CA -1.087 60.323 61.300 0.184 0.000 1.119 7 I CB 1.480 39.511 38.000 0.052 0.000 1.289 7 I HN 0.620 nan 8.210 nan 0.000 0.438 8 Y N 6.657 127.003 120.300 0.076 0.000 2.721 8 Y HA 0.087 4.637 4.550 0.000 0.000 0.329 8 Y C 0.047 176.012 175.900 0.108 0.000 1.211 8 Y CA 0.344 58.492 58.100 0.079 0.000 1.512 8 Y CB 0.212 38.702 38.460 0.049 0.000 1.249 8 Y HN 0.429 nan 8.280 nan 0.000 0.549 9 R N 5.546 126.056 120.500 0.018 0.000 2.740 9 R HA 0.420 4.760 4.340 0.000 0.000 0.282 9 R C -2.026 174.345 176.300 0.120 0.000 0.969 9 R CA -1.226 54.946 56.100 0.120 0.000 0.918 9 R CB 1.796 32.153 30.300 0.095 0.000 1.175 9 R HN 0.799 nan 8.270 nan 0.000 0.464 10 Y N 1.413 121.752 120.300 0.065 0.000 2.314 10 Y HA 0.262 4.812 4.550 0.000 0.000 0.317 10 Y C -1.773 174.165 175.900 0.062 0.000 1.234 10 Y CA -0.825 57.304 58.100 0.048 0.000 1.111 10 Y CB 1.504 40.027 38.460 0.105 0.000 1.283 10 Y HN 0.634 nan 8.280 nan 0.000 0.418 11 N N 8.255 126.546 118.700 -0.682 0.000 2.549 11 N HA 0.461 5.202 4.740 0.000 0.000 0.281 11 N C -2.641 172.443 175.510 -0.709 0.000 1.084 11 N CA -2.590 50.117 53.050 -0.570 0.000 0.862 11 N CB 2.568 40.917 38.487 -0.230 0.000 1.333 11 N HN 0.314 nan 8.380 nan 0.000 0.523 12 P HA -0.115 nan 4.420 nan 0.000 0.217 12 P C 0.129 177.324 177.300 -0.175 0.000 1.148 12 P CA 1.246 64.133 63.100 -0.356 0.000 0.834 12 P CB 0.350 31.996 31.700 -0.089 0.000 0.783 13 D N -1.919 118.389 120.400 -0.153 0.000 2.355 13 D HA 0.016 4.656 4.640 0.000 0.000 0.218 13 D C 1.524 177.776 176.300 -0.081 0.000 1.004 13 D CA 0.594 54.543 54.000 -0.086 0.000 0.880 13 D CB 0.401 41.163 40.800 -0.064 0.000 0.911 13 D HN 0.110 nan 8.370 nan 0.000 0.528 14 V N -0.207 119.637 119.914 -0.117 0.000 3.229 14 V HA 0.026 4.146 4.120 0.000 0.000 0.239 14 V C -0.100 175.948 176.094 -0.076 0.000 1.390 14 V CA 0.120 62.370 62.300 -0.083 0.000 1.231 14 V CB 1.337 33.114 31.823 -0.078 0.000 1.025 14 V HN -0.072 nan 8.190 nan 0.000 0.461 15 D N 1.083 121.407 120.400 -0.127 0.000 2.232 15 D HA 0.186 4.826 4.640 0.000 0.000 0.242 15 D C 0.291 176.608 176.300 0.029 0.000 1.093 15 D CA -0.092 53.875 54.000 -0.056 0.000 0.845 15 D CB 2.035 42.800 40.800 -0.060 0.000 1.124 15 D HN 0.070 nan 8.370 nan 0.000 0.467 16 D N 1.501 121.933 120.400 0.053 0.000 2.117 16 D HA -0.041 4.599 4.640 0.000 0.000 0.198 16 D C 0.219 176.597 176.300 0.131 0.000 0.982 16 D CA 0.848 54.893 54.000 0.075 0.000 0.828 16 D CB 0.562 41.386 40.800 0.040 0.000 0.967 16 D HN 0.501 nan 8.370 nan 0.000 0.464 17 A N -0.747 122.150 122.820 0.128 0.000 2.564 17 A HA 0.651 4.971 4.320 0.000 0.000 0.288 17 A C -2.611 175.054 177.584 0.134 0.000 1.164 17 A CA -1.074 51.034 52.037 0.118 0.000 0.712 17 A CB 0.974 19.993 19.000 0.032 0.000 1.303 17 A HN -0.124 nan 8.150 nan 0.000 0.418 18 P HA 0.529 nan 4.420 nan 0.000 0.274 18 P C -0.875 176.304 177.300 -0.201 0.000 1.260 18 P CA -0.189 62.828 63.100 -0.140 0.000 0.793 18 P CB 0.348 31.789 31.700 -0.432 0.000 1.048 19 R N -1.045 119.264 120.500 -0.318 0.000 2.664 19 R HA 0.580 4.921 4.340 0.000 0.000 0.266 19 R C -1.313 174.879 176.300 -0.181 0.000 1.046 19 R CA -0.923 55.065 56.100 -0.187 0.000 0.885 19 R CB 0.531 30.783 30.300 -0.079 0.000 1.254 19 R HN 0.113 nan 8.270 nan 0.000 0.465 20 M N 2.320 121.871 119.600 -0.082 0.000 2.157 20 M HA 0.299 4.779 4.480 0.000 0.000 0.354 20 M C -0.363 175.960 176.300 0.038 0.000 1.170 20 M CA -0.103 55.198 55.300 0.000 0.000 1.060 20 M CB 1.190 33.808 32.600 0.031 0.000 1.615 20 M HN 0.710 nan 8.290 nan 0.000 0.460 21 Q N 1.689 121.551 119.800 0.103 0.000 2.306 21 Q HA 0.344 4.685 4.340 0.000 0.000 0.265 21 Q C -1.322 174.767 176.000 0.148 0.000 1.022 21 Q CA -0.712 55.144 55.803 0.088 0.000 0.853 21 Q CB 1.896 30.686 28.738 0.087 0.000 1.327 21 Q HN 0.504 nan 8.270 nan 0.000 0.449 22 D N 2.208 122.621 120.400 0.021 0.000 2.256 22 D HA 0.298 4.939 4.640 0.000 0.000 0.250 22 D C -1.271 175.010 176.300 -0.032 0.000 1.093 22 D CA 0.509 54.545 54.000 0.061 0.000 0.882 22 D CB 0.555 41.361 40.800 0.010 0.000 1.185 22 D HN 0.368 nan 8.370 nan 0.000 0.437 23 Y N -0.201 120.181 120.300 0.137 0.000 2.553 23 Y HA 0.402 4.953 4.550 0.000 0.000 0.347 23 Y C 0.264 176.291 175.900 0.212 0.000 1.019 23 Y CA -0.710 57.487 58.100 0.161 0.000 1.032 23 Y CB 2.516 41.076 38.460 0.167 0.000 1.284 23 Y HN 0.077 nan 8.280 nan 0.000 0.466 24 T N 3.408 118.158 114.554 0.326 0.000 2.861 24 T HA 0.596 4.947 4.350 0.000 0.000 0.287 24 T C -1.973 172.880 174.700 0.255 0.000 1.003 24 T CA -0.512 61.732 62.100 0.241 0.000 0.977 24 T CB 1.212 70.150 68.868 0.117 0.000 0.996 24 T HN 0.371 nan 8.240 nan 0.000 0.448 25 L N 3.274 124.648 121.223 0.251 0.000 2.439 25 L HA 0.521 4.861 4.340 0.000 0.000 0.270 25 L C -0.712 176.238 176.870 0.133 0.000 0.972 25 L CA -0.539 54.429 54.840 0.213 0.000 0.836 25 L CB 1.794 44.039 42.059 0.310 0.000 1.255 25 L HN 0.442 nan 8.230 nan 0.000 0.404 26 E N 3.918 124.173 120.200 0.092 0.000 2.299 26 E HA 0.490 4.841 4.350 0.000 0.000 0.272 26 E C -0.556 176.080 176.600 0.060 0.000 1.043 26 E CA -0.017 56.419 56.400 0.061 0.000 0.895 26 E CB 1.304 31.032 29.700 0.047 0.000 1.011 26 E HN 0.640 nan 8.360 nan 0.000 0.432 27 A N 3.589 126.438 122.820 0.049 0.000 2.331 27 A HA 0.196 4.516 4.320 0.000 0.000 0.320 27 A C -0.177 177.424 177.584 0.029 0.000 1.138 27 A CA -0.827 51.237 52.037 0.045 0.000 0.790 27 A CB 0.858 19.887 19.000 0.050 0.000 1.206 27 A HN 0.424 nan 8.150 nan 0.000 0.470 28 D N 1.950 122.366 120.400 0.026 0.000 2.479 28 D HA -0.064 4.577 4.640 0.000 0.000 0.257 28 D C 1.152 177.461 176.300 0.015 0.000 1.230 28 D CA 0.622 54.633 54.000 0.019 0.000 0.912 28 D CB 0.549 41.359 40.800 0.017 0.000 1.130 28 D HN 0.724 nan 8.370 nan 0.000 0.515 29 E N 2.568 122.775 120.200 0.011 0.000 2.038 29 E HA -0.189 4.161 4.350 0.000 0.000 0.195 29 E C 1.831 178.434 176.600 0.006 0.000 1.000 29 E CA 1.392 57.796 56.400 0.007 0.000 0.803 29 E CB -0.117 29.585 29.700 0.004 0.000 0.750 29 E HN 0.675 nan 8.360 nan 0.000 0.448 30 G N 1.477 110.280 108.800 0.006 0.000 2.421 30 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 30 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 30 G C 1.009 175.912 174.900 0.005 0.000 1.171 30 G CA 0.432 45.534 45.100 0.005 0.000 0.775 30 G HN 0.209 nan 8.290 nan 0.000 0.543 31 R N 0.942 121.447 120.500 0.008 0.000 2.539 31 R HA 0.221 4.562 4.340 0.000 0.000 0.275 31 R C -1.339 174.967 176.300 0.009 0.000 1.077 31 R CA -0.374 55.731 56.100 0.008 0.000 1.097 31 R CB 0.653 30.959 30.300 0.010 0.000 1.018 31 R HN 0.108 nan 8.270 nan 0.000 0.483 32 D N 2.655 123.060 120.400 0.009 0.000 2.228 32 D HA 0.385 5.025 4.640 0.000 0.000 0.247 32 D C -0.241 176.066 176.300 0.012 0.000 0.995 32 D CA -0.502 53.504 54.000 0.010 0.000 0.903 32 D CB 1.245 42.048 40.800 0.006 0.000 1.205 32 D HN 0.576 nan 8.370 nan 0.000 0.459 33 M N -0.359 119.251 119.600 0.017 0.000 2.779 33 M HA 0.546 5.026 4.480 0.000 0.000 0.277 33 M C -1.078 175.230 176.300 0.014 0.000 1.284 33 M CA -1.019 54.290 55.300 0.015 0.000 0.801 33 M CB 1.923 34.536 32.600 0.021 0.000 1.712 33 M HN 0.011 nan 8.290 nan 0.000 0.453 34 M N 1.614 121.216 119.600 0.004 0.000 2.409 34 M HA 0.305 4.785 4.480 0.000 0.000 0.329 34 M C 0.681 176.971 176.300 -0.017 0.000 1.180 34 M CA -0.679 54.617 55.300 -0.007 0.000 1.053 34 M CB 1.274 33.864 32.600 -0.016 0.000 1.586 34 M HN 0.986 nan 8.290 nan 0.000 0.461 35 L N 2.617 123.826 121.223 -0.023 0.000 2.081 35 L HA -0.194 4.146 4.340 0.000 0.000 0.212 35 L C 1.815 178.594 176.870 -0.153 0.000 1.080 35 L CA 1.816 56.625 54.840 -0.052 0.000 0.754 35 L CB -0.717 41.314 42.059 -0.047 0.000 0.893 35 L HN 0.735 nan 8.230 nan 0.000 0.433 36 L N -0.565 120.574 121.223 -0.138 0.000 2.083 36 L HA -0.202 4.138 4.340 0.000 0.000 0.209 36 L C 2.099 178.883 176.870 -0.143 0.000 1.083 36 L CA 1.788 56.521 54.840 -0.179 0.000 0.752 36 L CB -1.048 40.955 42.059 -0.094 0.000 0.899 36 L HN 0.346 nan 8.230 nan 0.000 0.433 37 D N 0.085 120.437 120.400 -0.081 0.000 2.106 37 D HA -0.238 4.402 4.640 0.000 0.000 0.191 37 D C 2.148 178.400 176.300 -0.081 0.000 0.997 37 D CA 1.789 55.759 54.000 -0.050 0.000 0.834 37 D CB -0.211 40.578 40.800 -0.019 0.000 0.956 37 D HN 0.508 nan 8.370 nan 0.000 0.448 38 A N 1.007 123.759 122.820 -0.112 0.000 1.883 38 A HA -0.161 4.159 4.320 0.000 0.000 0.217 38 A C 2.509 179.897 177.584 -0.325 0.000 1.186 38 A CA 1.099 53.028 52.037 -0.180 0.000 0.624 38 A CB -0.929 17.957 19.000 -0.189 0.000 0.822 38 A HN 0.206 nan 8.150 nan 0.000 0.444 39 L N -0.473 120.490 121.223 -0.434 0.000 2.042 39 L HA -0.210 4.130 4.340 0.000 0.000 0.210 39 L C 2.512 179.233 176.870 -0.248 0.000 1.076 39 L CA 1.346 55.833 54.840 -0.590 0.000 0.749 39 L CB -0.481 40.932 42.059 -1.076 0.000 0.893 39 L HN 0.411 nan 8.230 nan 0.000 0.432 40 I N -0.817 119.706 120.570 -0.079 0.000 2.315 40 I HA -0.290 3.881 4.170 0.000 0.000 0.248 40 I C 2.541 178.693 176.117 0.059 0.000 1.117 40 I CA 1.297 62.676 61.300 0.131 0.000 1.404 40 I CB -0.298 37.762 38.000 0.099 0.000 1.071 40 I HN 0.416 nan 8.210 nan 0.000 0.419 41 Q N 0.559 120.353 119.800 -0.010 0.000 2.049 41 Q HA -0.128 4.213 4.340 0.000 0.000 0.198 41 Q C 2.436 178.437 176.000 0.001 0.000 0.971 41 Q CA 1.170 56.974 55.803 0.000 0.000 0.833 41 Q CB -0.052 28.684 28.738 -0.003 0.000 0.896 41 Q HN 0.498 nan 8.270 nan 0.000 0.434 42 L N 0.857 122.041 121.223 -0.065 0.000 2.129 42 L HA -0.246 4.095 4.340 0.000 0.000 0.212 42 L C 2.470 179.355 176.870 0.027 0.000 1.087 42 L CA 1.267 56.071 54.840 -0.060 0.000 0.757 42 L CB -0.398 41.477 42.059 -0.307 0.000 0.896 42 L HN 0.207 nan 8.230 nan 0.000 0.434 43 K N 0.255 120.688 120.400 0.055 0.000 2.217 43 K HA -0.157 4.163 4.320 0.000 0.000 0.202 43 K C 1.845 178.484 176.600 0.064 0.000 1.051 43 K CA 0.944 57.287 56.287 0.093 0.000 0.952 43 K CB 0.156 32.739 32.500 0.138 0.000 0.736 43 K HN 0.367 nan 8.250 nan 0.000 0.453 44 E N 0.364 120.596 120.200 0.055 0.000 2.072 44 E HA -0.182 4.168 4.350 0.000 0.000 0.191 44 E C 1.932 178.563 176.600 0.052 0.000 0.985 44 E CA 0.937 57.363 56.400 0.044 0.000 0.801 44 E CB 0.087 29.810 29.700 0.037 0.000 0.750 44 E HN 0.169 nan 8.360 nan 0.000 0.452 45 K N 0.907 121.349 120.400 0.070 0.000 2.031 45 K HA -0.116 4.204 4.320 0.000 0.000 0.205 45 K C 0.185 176.843 176.600 0.097 0.000 1.049 45 K CA 1.047 57.383 56.287 0.082 0.000 0.939 45 K CB 0.211 32.774 32.500 0.106 0.000 0.717 45 K HN -0.051 nan 8.250 nan 0.000 0.438 46 D N 0.255 120.737 120.400 0.137 0.000 2.446 46 D HA 0.199 4.839 4.640 0.000 0.000 0.251 46 D C -2.246 174.118 176.300 0.106 0.000 1.137 46 D CA -2.478 51.609 54.000 0.144 0.000 0.890 46 D CB 1.801 42.763 40.800 0.271 0.000 1.071 46 D HN -0.079 nan 8.370 nan 0.000 0.528 47 P HA -0.056 nan 4.420 nan 0.000 0.230 47 P C 1.045 178.359 177.300 0.023 0.000 1.158 47 P CA 0.586 63.706 63.100 0.033 0.000 0.769 47 P CB 0.179 31.890 31.700 0.018 0.000 0.807 48 S N -1.478 114.250 115.700 0.046 0.000 2.562 48 S HA 0.020 4.490 4.470 0.000 0.000 0.221 48 S C 0.760 175.389 174.600 0.047 0.000 0.975 48 S CA -0.175 58.046 58.200 0.035 0.000 0.918 48 S CB -0.977 62.248 63.200 0.043 0.000 0.772 48 S HN -0.010 nan 8.310 nan 0.000 0.531 49 L N 3.368 124.636 121.223 0.075 0.000 2.456 49 L HA 0.408 4.748 4.340 0.000 0.000 0.277 49 L C -0.494 176.405 176.870 0.050 0.000 1.124 49 L CA 0.250 55.153 54.840 0.105 0.000 0.880 49 L CB 0.365 42.495 42.059 0.119 0.000 1.192 49 L HN 0.100 nan 8.230 nan 0.000 0.463 50 S N 6.125 121.853 115.700 0.047 0.000 2.462 50 S HA 0.785 5.255 4.470 0.000 0.000 0.294 50 S C -0.684 173.951 174.600 0.059 0.000 1.144 50 S CA -0.347 57.813 58.200 -0.066 0.000 1.088 50 S CB 0.540 63.721 63.200 -0.031 0.000 1.009 50 S HN 0.490 nan 8.310 nan 0.000 0.484 51 F N -0.049 119.888 119.950 -0.022 0.000 2.711 51 F HA 0.669 5.196 4.527 0.001 0.000 0.313 51 F C -0.685 175.100 175.800 -0.024 0.000 1.141 51 F CA -1.534 56.449 58.000 -0.029 0.000 0.941 51 F CB 1.015 39.983 39.000 -0.054 0.000 1.349 51 F HN 0.234 nan 8.300 nan 0.000 0.464 52 R N 1.486 122.110 120.500 0.206 0.000 2.598 52 R HA 0.800 5.141 4.340 0.000 0.000 0.279 52 R C -0.809 175.603 176.300 0.187 0.000 0.984 52 R CA -1.077 55.087 56.100 0.107 0.000 0.999 52 R CB 1.670 32.011 30.300 0.067 0.000 1.114 52 R HN 0.872 nan 8.270 nan 0.000 0.493 53 R N 0.141 120.705 120.500 0.107 0.000 2.833 53 R HA 0.181 4.521 4.340 0.000 0.000 0.259 53 R C -1.540 174.794 176.300 0.056 0.000 1.047 53 R CA -0.485 55.678 56.100 0.106 0.000 0.916 53 R CB 0.976 31.387 30.300 0.185 0.000 1.259 53 R HN 0.695 nan 8.270 nan 0.000 0.482 54 S N 0.313 116.038 115.700 0.041 0.000 4.403 54 S HA 0.038 4.508 4.470 0.000 0.000 0.183 54 S C 1.456 176.069 174.600 0.022 0.000 1.070 54 S CA 0.610 58.826 58.200 0.026 0.000 1.145 54 S CB -0.679 62.532 63.200 0.020 0.000 1.585 54 S HN 0.879 nan 8.310 nan 0.000 0.634 55 C N 4.905 124.216 119.300 0.018 0.000 2.448 55 C HA 0.395 4.855 4.460 0.000 0.000 0.280 55 C C 1.786 176.783 174.990 0.011 0.000 1.398 55 C CA 1.052 60.078 59.018 0.013 0.000 1.774 55 C CB -1.203 26.543 27.740 0.010 0.000 1.888 55 C HN 0.873 nan 8.230 nan 0.000 0.519 56 R N 2.483 122.991 120.500 0.013 0.000 3.932 56 R HA -0.279 4.061 4.340 0.000 0.000 0.318 56 R C 0.194 176.495 176.300 0.002 0.000 1.219 56 R CA 2.364 58.470 56.100 0.010 0.000 0.889 56 R CB -2.915 27.393 30.300 0.014 0.000 1.309 56 R HN 0.937 nan 8.270 nan 0.000 0.537 57 E N -1.357 118.844 120.200 0.001 0.000 2.876 57 E HA 0.339 4.689 4.350 0.000 0.000 0.208 57 E C 0.636 177.231 176.600 -0.008 0.000 0.981 57 E CA -0.239 56.160 56.400 -0.003 0.000 1.174 57 E CB 0.294 29.994 29.700 -0.000 0.000 1.047 57 E HN 0.499 nan 8.360 nan 0.000 0.477 58 G N 0.755 109.549 108.800 -0.010 0.000 2.272 58 G HA2 -0.255 3.705 3.960 0.000 0.000 0.280 58 G HA3 -0.255 3.705 3.960 0.000 0.000 0.280 58 G C 0.479 175.368 174.900 -0.019 0.000 1.067 58 G CA 0.532 45.622 45.100 -0.017 0.000 0.902 58 G HN 0.315 nan 8.290 nan 0.000 0.500 59 V N -1.187 118.720 119.914 -0.013 0.000 3.193 59 V HA -0.036 4.084 4.120 0.000 0.000 0.237 59 V C 2.722 178.812 176.094 -0.007 0.000 1.447 59 V CA 1.542 63.835 62.300 -0.013 0.000 1.227 59 V CB -0.036 31.783 31.823 -0.006 0.000 1.040 59 V HN 1.092 nan 8.190 nan 0.000 0.458 60 C N 1.033 120.333 119.300 0.000 0.000 2.467 60 C HA 0.420 4.880 4.460 0.000 0.000 0.279 60 C C 2.153 177.148 174.990 0.008 0.000 1.347 60 C CA 0.646 59.669 59.018 0.008 0.000 1.748 60 C CB -0.495 27.253 27.740 0.013 0.000 1.977 60 C HN 1.180 nan 8.230 nan 0.000 0.501 61 G N 0.617 109.416 108.800 -0.002 0.000 2.143 61 G HA2 -0.286 3.674 3.960 0.000 0.000 0.249 61 G HA3 -0.286 3.674 3.960 0.000 0.000 0.249 61 G C 0.937 175.835 174.900 -0.004 0.000 0.981 61 G CA 0.799 45.893 45.100 -0.009 0.000 0.665 61 G HN 0.597 nan 8.290 nan 0.000 0.528 62 S N 0.873 116.580 115.700 0.011 0.000 2.348 62 S HA -0.035 4.435 4.470 0.000 0.000 0.221 62 S C 1.351 175.960 174.600 0.014 0.000 1.033 62 S CA 1.584 59.798 58.200 0.023 0.000 1.010 62 S CB -0.145 63.076 63.200 0.035 0.000 0.891 62 S HN 0.867 nan 8.310 nan 0.000 0.442 63 D N 1.245 121.651 120.400 0.010 0.000 2.767 63 D HA 0.309 4.950 4.640 0.000 0.000 0.241 63 D C 0.093 176.373 176.300 -0.033 0.000 1.187 63 D CA -0.321 53.684 54.000 0.007 0.000 0.999 63 D CB -0.341 40.470 40.800 0.017 0.000 1.042 63 D HN 0.169 nan 8.370 nan 0.000 0.510 64 G N 0.821 109.591 108.800 -0.051 0.000 2.370 64 G HA2 0.528 4.489 3.960 0.000 0.000 0.272 64 G HA3 0.528 4.489 3.960 0.000 0.000 0.272 64 G C -0.443 174.412 174.900 -0.074 0.000 1.208 64 G CA -0.484 44.569 45.100 -0.077 0.000 0.856 64 G HN 0.419 nan 8.290 nan 0.000 0.500 65 L N 1.395 122.576 121.223 -0.071 0.000 2.424 65 L HA 0.382 4.722 4.340 0.000 0.000 0.258 65 L C -0.165 176.671 176.870 -0.057 0.000 0.995 65 L CA -1.067 53.731 54.840 -0.070 0.000 0.821 65 L CB 2.569 44.584 42.059 -0.073 0.000 1.383 65 L HN 0.482 nan 8.230 nan 0.000 0.410 66 N N 2.682 121.348 118.700 -0.056 0.000 2.439 66 N HA 0.353 5.093 4.740 0.000 0.000 0.243 66 N C -1.366 174.135 175.510 -0.015 0.000 1.088 66 N CA -0.287 52.744 53.050 -0.032 0.000 0.940 66 N CB 0.554 39.019 38.487 -0.036 0.000 1.180 66 N HN 0.513 nan 8.380 nan 0.000 0.505 67 M N 2.829 122.424 119.600 -0.008 0.000 2.101 67 M HA 0.197 4.677 4.480 0.000 0.000 0.340 67 M C 0.227 176.537 176.300 0.015 0.000 1.057 67 M CA -0.536 54.768 55.300 0.007 0.000 0.984 67 M CB 0.895 33.495 32.600 0.000 0.000 1.560 67 M HN 0.368 nan 8.290 nan 0.000 0.435 68 N N 2.595 121.310 118.700 0.026 0.000 2.721 68 N HA -0.191 4.549 4.740 0.000 0.000 0.249 68 N C 0.713 176.236 175.510 0.021 0.000 1.072 68 N CA 1.605 54.669 53.050 0.023 0.000 0.710 68 N CB -1.072 37.425 38.487 0.016 0.000 0.993 68 N HN 1.200 nan 8.380 nan 0.000 0.547 69 G N -1.452 107.362 108.800 0.023 0.000 2.195 69 G HA2 -0.336 3.624 3.960 0.000 0.000 0.246 69 G HA3 -0.336 3.624 3.960 0.000 0.000 0.246 69 G C -0.011 174.907 174.900 0.030 0.000 0.984 69 G CA 0.708 45.825 45.100 0.028 0.000 0.633 69 G HN 0.705 nan 8.290 nan 0.000 0.525 70 K N 0.414 120.826 120.400 0.019 0.000 2.371 70 K HA 0.542 4.862 4.320 0.000 0.000 0.251 70 K C -0.487 176.114 176.600 0.001 0.000 0.934 70 K CA -0.933 55.363 56.287 0.015 0.000 0.798 70 K CB 0.791 33.296 32.500 0.009 0.000 1.204 70 K HN 0.046 nan 8.250 nan 0.000 0.427 71 N N 0.652 119.350 118.700 -0.004 0.000 2.503 71 N HA 0.503 5.243 4.740 0.000 0.000 0.267 71 N C -0.125 175.365 175.510 -0.033 0.000 1.214 71 N CA 0.199 53.234 53.050 -0.024 0.000 0.959 71 N CB 1.527 39.995 38.487 -0.031 0.000 1.142 71 N HN 0.850 nan 8.380 nan 0.000 0.455 72 G N -0.786 107.987 108.800 -0.044 0.000 2.320 72 G HA2 0.338 4.298 3.960 0.000 0.000 0.296 72 G HA3 0.338 4.298 3.960 0.000 0.000 0.296 72 G C -1.860 173.010 174.900 -0.050 0.000 1.306 72 G CA -0.807 44.267 45.100 -0.044 0.000 0.836 72 G HN 0.350 nan 8.290 nan 0.000 0.517 73 L N 0.886 122.082 121.223 -0.045 0.000 2.307 73 L HA 0.576 4.917 4.340 0.000 0.000 0.284 73 L C 1.654 178.497 176.870 -0.045 0.000 1.023 73 L CA -0.454 54.359 54.840 -0.045 0.000 0.810 73 L CB 1.777 43.812 42.059 -0.039 0.000 1.231 73 L HN 0.836 nan 8.230 nan 0.000 0.423 74 A N 1.930 124.715 122.820 -0.058 0.000 1.972 74 A HA -0.176 4.145 4.320 0.000 0.000 0.219 74 A C 2.156 179.705 177.584 -0.058 0.000 1.169 74 A CA 1.748 53.739 52.037 -0.075 0.000 0.635 74 A CB -0.810 18.111 19.000 -0.131 0.000 0.810 74 A HN 1.011 nan 8.150 nan 0.000 0.446 75 C N -0.954 118.320 119.300 -0.043 0.000 2.437 75 C HA 0.242 4.702 4.460 0.000 0.000 0.283 75 C C 1.785 176.761 174.990 -0.022 0.000 1.424 75 C CA 0.589 59.590 59.018 -0.028 0.000 1.782 75 C CB -1.581 26.150 27.740 -0.015 0.000 1.833 75 C HN 0.740 nan 8.230 nan 0.000 0.532 76 I N -2.501 118.054 120.570 -0.024 0.000 4.310 76 I HA 0.286 4.457 4.170 0.000 0.000 0.328 76 I C -0.371 175.735 176.117 -0.018 0.000 1.406 76 I CA -0.058 61.231 61.300 -0.019 0.000 1.174 76 I CB -0.190 37.798 38.000 -0.019 0.000 1.279 76 I HN -0.048 nan 8.210 nan 0.000 0.471 77 T N 5.352 119.894 114.554 -0.020 0.000 2.762 77 T HA 0.408 4.758 4.350 0.000 0.000 0.303 77 T C -2.529 172.167 174.700 -0.007 0.000 0.977 77 T CA -1.033 61.059 62.100 -0.014 0.000 0.961 77 T CB 0.892 69.750 68.868 -0.016 0.000 0.944 77 T HN 0.103 nan 8.240 nan 0.000 0.481 78 P HA 0.202 nan 4.420 nan 0.000 0.271 78 P C 1.072 178.380 177.300 0.012 0.000 1.216 78 P CA -0.597 62.505 63.100 0.003 0.000 0.776 78 P CB 0.536 32.236 31.700 0.001 0.000 0.881 79 I N 2.081 122.665 120.570 0.024 0.000 2.194 79 I HA -0.256 3.914 4.170 0.000 0.000 0.246 79 I C 2.103 178.225 176.117 0.009 0.000 1.093 79 I CA 2.337 63.658 61.300 0.035 0.000 1.355 79 I CB -1.737 36.294 38.000 0.051 0.000 1.046 79 I HN 0.401 nan 8.210 nan 0.000 0.413 80 S N 0.881 116.583 115.700 0.003 0.000 2.469 80 S HA -0.032 4.438 4.470 0.000 0.000 0.238 80 S C 1.972 176.568 174.600 -0.007 0.000 0.998 80 S CA 0.850 59.047 58.200 -0.005 0.000 0.957 80 S CB -0.352 62.846 63.200 -0.003 0.000 0.764 80 S HN 0.411 nan 8.310 nan 0.000 0.514 81 A N 0.698 123.516 122.820 -0.003 0.000 2.132 81 A HA 0.504 4.824 4.320 0.000 0.000 0.213 81 A C 1.945 179.526 177.584 -0.005 0.000 1.154 81 A CA 0.269 52.303 52.037 -0.004 0.000 0.753 81 A CB -0.276 18.722 19.000 -0.004 0.000 0.826 81 A HN 0.554 nan 8.150 nan 0.000 0.469 82 L N -1.056 120.165 121.223 -0.004 0.000 2.609 82 L HA 0.194 4.534 4.340 0.000 0.000 0.230 82 L C 0.419 177.273 176.870 -0.026 0.000 1.087 82 L CA -0.238 54.599 54.840 -0.006 0.000 0.874 82 L CB -0.029 42.038 42.059 0.013 0.000 1.114 82 L HN 0.176 nan 8.230 nan 0.000 0.488 83 N N 1.763 120.442 118.700 -0.035 0.000 2.444 83 N HA 0.231 4.972 4.740 0.000 0.000 0.271 83 N C -1.008 174.475 175.510 -0.046 0.000 1.069 83 N CA 0.195 53.209 53.050 -0.060 0.000 0.965 83 N CB 0.700 39.148 38.487 -0.064 0.000 1.092 83 N HN 0.128 nan 8.380 nan 0.000 0.476 84 Q N 2.776 122.545 119.800 -0.051 0.000 2.347 84 Q HA 0.452 4.792 4.340 0.000 0.000 0.271 84 Q C -2.352 173.623 176.000 -0.042 0.000 1.064 84 Q CA -1.843 53.938 55.803 -0.037 0.000 0.800 84 Q CB 2.233 30.954 28.738 -0.027 0.000 1.304 84 Q HN 0.501 nan 8.270 nan 0.000 0.438 85 P HA -0.071 nan 4.420 nan 0.000 0.264 85 P C 0.624 177.906 177.300 -0.030 0.000 1.183 85 P CA 1.120 64.201 63.100 -0.032 0.000 0.763 85 P CB 0.532 32.218 31.700 -0.023 0.000 0.807 86 G N 2.137 110.917 108.800 -0.033 0.000 2.184 86 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 86 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 86 G C 0.013 174.896 174.900 -0.028 0.000 0.975 86 G CA 0.378 45.462 45.100 -0.027 0.000 0.642 86 G HN 0.608 nan 8.290 nan 0.000 0.536 87 K N 0.323 120.701 120.400 -0.036 0.000 2.316 87 K HA 0.567 4.888 4.320 0.000 0.000 0.251 87 K C 0.010 176.577 176.600 -0.054 0.000 0.934 87 K CA -0.873 55.394 56.287 -0.034 0.000 0.802 87 K CB 1.616 34.102 32.500 -0.023 0.000 1.171 87 K HN 0.200 nan 8.250 nan 0.000 0.426 88 K N 1.751 122.125 120.400 -0.043 0.000 2.237 88 K HA 0.252 4.572 4.320 0.000 0.000 0.270 88 K C -0.141 176.422 176.600 -0.062 0.000 1.015 88 K CA -0.239 56.009 56.287 -0.065 0.000 0.949 88 K CB 0.511 33.005 32.500 -0.010 0.000 0.976 88 K HN 0.389 nan 8.250 nan 0.000 0.472 89 I N 2.871 123.366 120.570 -0.126 0.000 2.421 89 I HA -0.003 4.167 4.170 0.000 0.000 0.291 89 I C -0.415 175.760 176.117 0.097 0.000 1.089 89 I CA -0.505 60.771 61.300 -0.040 0.000 1.354 89 I CB 0.383 38.319 38.000 -0.108 0.000 1.413 89 I HN 0.210 nan 8.210 nan 0.000 0.513 90 V N 8.207 128.168 119.914 0.079 0.000 2.406 90 V HA 0.374 4.495 4.120 0.000 0.000 0.272 90 V C 0.153 176.304 176.094 0.095 0.000 1.043 90 V CA -0.338 62.020 62.300 0.097 0.000 0.915 90 V CB 1.065 32.929 31.823 0.069 0.000 0.988 90 V HN 0.466 nan 8.190 nan 0.000 0.466 91 I N 6.060 126.694 120.570 0.107 0.000 2.410 91 I HA 0.608 4.778 4.170 0.000 0.000 0.286 91 I C 0.007 176.166 176.117 0.070 0.000 1.009 91 I CA -0.405 60.931 61.300 0.060 0.000 1.111 91 I CB 1.567 39.578 38.000 0.018 0.000 1.262 91 I HN 0.601 nan 8.210 nan 0.000 0.443 92 R N 5.502 126.013 120.500 0.019 0.000 2.867 92 R HA 0.601 4.942 4.340 0.000 0.000 0.268 92 R C -2.815 173.389 176.300 -0.161 0.000 1.014 92 R CA -1.970 54.105 56.100 -0.041 0.000 0.946 92 R CB 1.429 31.719 30.300 -0.017 0.000 1.208 92 R HN 0.194 nan 8.270 nan 0.000 0.477 93 P HA 0.042 nan 4.420 nan 0.000 0.270 93 P C -0.451 176.722 177.300 -0.212 0.000 1.223 93 P CA -0.268 62.657 63.100 -0.292 0.000 0.785 93 P CB 0.444 31.870 31.700 -0.457 0.000 0.923 94 L N 2.977 124.111 121.223 -0.149 0.000 2.525 94 L HA 0.092 4.433 4.340 0.000 0.000 0.278 94 L C -1.843 174.967 176.870 -0.100 0.000 1.218 94 L CA -1.390 53.389 54.840 -0.102 0.000 0.878 94 L CB -0.639 41.359 42.059 -0.102 0.000 1.127 94 L HN 0.258 nan 8.230 nan 0.000 0.492 95 P HA 0.108 nan 4.420 nan 0.000 0.271 95 P C 0.771 178.018 177.300 -0.089 0.000 1.216 95 P CA 0.471 63.497 63.100 -0.123 0.000 0.776 95 P CB 1.034 32.696 31.700 -0.063 0.000 0.881 96 G N 1.311 109.943 108.800 -0.280 0.000 2.253 96 G HA2 -0.229 3.731 3.960 0.000 0.000 0.251 96 G HA3 -0.229 3.731 3.960 0.000 0.000 0.251 96 G C -0.078 174.789 174.900 -0.055 0.000 0.998 96 G CA -0.204 44.764 45.100 -0.219 0.000 0.621 96 G HN 0.458 nan 8.290 nan 0.000 0.524 97 L N 1.570 122.775 121.223 -0.029 0.000 2.379 97 L HA 0.484 4.824 4.340 0.000 0.000 0.269 97 L C -1.735 175.103 176.870 -0.054 0.000 1.084 97 L CA -2.165 52.665 54.840 -0.017 0.000 0.802 97 L CB 0.784 42.839 42.059 -0.008 0.000 1.175 97 L HN -0.116 nan 8.230 nan 0.000 0.448 98 P HA 0.001 nan 4.420 nan 0.000 0.265 98 P C -0.847 176.431 177.300 -0.036 0.000 1.187 98 P CA -0.115 62.966 63.100 -0.032 0.000 0.766 98 P CB 0.477 32.176 31.700 -0.001 0.000 0.820 99 V N 5.400 125.284 119.914 -0.051 0.000 2.348 99 V HA 0.116 4.236 4.120 0.000 0.000 0.270 99 V C 1.757 177.899 176.094 0.080 0.000 1.037 99 V CA -0.031 62.257 62.300 -0.020 0.000 0.872 99 V CB 0.550 32.339 31.823 -0.056 0.000 1.002 99 V HN 0.552 nan 8.190 nan 0.000 0.464 100 I N 3.094 123.724 120.570 0.102 0.000 2.202 100 I HA -0.003 4.168 4.170 0.000 0.000 0.242 100 I C 1.171 177.424 176.117 0.228 0.000 1.091 100 I CA 1.135 62.520 61.300 0.142 0.000 1.368 100 I CB 0.048 38.103 38.000 0.092 0.000 1.058 100 I HN 0.663 nan 8.210 nan 0.000 0.410 101 R N 0.593 121.227 120.500 0.223 0.000 2.808 101 R HA 0.135 4.476 4.340 0.000 0.000 0.254 101 R C -0.537 175.889 176.300 0.212 0.000 1.145 101 R CA -0.279 55.953 56.100 0.220 0.000 1.066 101 R CB 0.457 30.817 30.300 0.100 0.000 1.268 101 R HN 0.080 nan 8.270 nan 0.000 0.447 102 D N 2.264 122.833 120.400 0.282 0.000 4.056 102 D HA -0.325 4.315 4.640 0.000 0.000 0.169 102 D C 0.729 177.169 176.300 0.233 0.000 0.744 102 D CA 2.473 56.642 54.000 0.283 0.000 1.006 102 D CB -0.551 40.363 40.800 0.189 0.000 0.448 102 D HN 0.556 nan 8.370 nan 0.000 0.412 103 L N 0.524 121.839 121.223 0.154 0.000 2.628 103 L HA 0.191 4.532 4.340 0.000 0.000 0.229 103 L C 0.134 177.028 176.870 0.040 0.000 1.137 103 L CA -0.123 54.760 54.840 0.070 0.000 0.909 103 L CB 0.526 42.636 42.059 0.086 0.000 1.137 103 L HN -0.030 nan 8.230 nan 0.000 0.470 104 V N 1.607 121.558 119.914 0.061 0.000 2.385 104 V HA 0.210 4.330 4.120 0.000 0.000 0.269 104 V C 0.351 176.457 176.094 0.021 0.000 1.043 104 V CA -0.632 61.693 62.300 0.042 0.000 0.906 104 V CB 1.416 33.271 31.823 0.052 0.000 0.995 104 V HN 0.048 nan 8.190 nan 0.000 0.467 105 V N 1.410 121.317 119.914 -0.011 0.000 2.966 105 V HA 0.640 4.760 4.120 0.000 0.000 0.317 105 V C -0.159 175.933 176.094 -0.005 0.000 1.070 105 V CA -0.851 61.434 62.300 -0.026 0.000 1.008 105 V CB 1.984 33.765 31.823 -0.070 0.000 1.070 105 V HN 0.720 nan 8.190 nan 0.000 0.457 106 D N 3.085 123.487 120.400 0.003 0.000 2.393 106 D HA 0.276 4.916 4.640 0.000 0.000 0.232 106 D C 0.783 177.081 176.300 -0.003 0.000 1.192 106 D CA -0.318 53.697 54.000 0.025 0.000 0.882 106 D CB 1.037 41.859 40.800 0.038 0.000 1.038 106 D HN 0.544 nan 8.370 nan 0.000 0.499 107 M N 2.589 122.167 119.600 -0.037 0.000 2.659 107 M HA 0.088 4.568 4.480 0.000 0.000 0.243 107 M C 1.894 178.066 176.300 -0.212 0.000 1.111 107 M CA 0.090 55.250 55.300 -0.234 0.000 1.070 107 M CB -0.596 31.679 32.600 -0.542 0.000 1.525 107 M HN 0.507 nan 8.290 nan 0.000 0.517 108 G N 1.183 110.004 108.800 0.036 0.000 2.808 108 G HA2 -0.341 3.620 3.960 0.000 0.000 0.225 108 G HA3 -0.341 3.620 3.960 0.000 0.000 0.225 108 G C 1.361 176.338 174.900 0.129 0.000 1.210 108 G CA 1.311 46.493 45.100 0.138 0.000 0.777 108 G HN 0.451 nan 8.290 nan 0.000 0.640 109 Q N -0.920 118.948 119.800 0.114 0.000 2.226 109 Q HA -0.005 4.335 4.340 0.000 0.000 0.204 109 Q C 2.171 178.314 176.000 0.238 0.000 0.975 109 Q CA 1.038 56.928 55.803 0.145 0.000 0.866 109 Q CB -0.220 28.575 28.738 0.095 0.000 0.915 109 Q HN 0.561 nan 8.270 nan 0.000 0.440 110 F N -0.523 119.452 119.950 0.043 0.000 2.075 110 F HA -0.259 4.269 4.527 0.000 0.000 0.297 110 F C 1.402 177.218 175.800 0.026 0.000 1.113 110 F CA 1.449 59.444 58.000 -0.008 0.000 1.218 110 F CB -0.325 38.514 39.000 -0.268 0.000 0.984 110 F HN 0.072 nan 8.300 nan 0.000 0.472 111 Y N 0.563 120.939 120.300 0.128 0.000 2.224 111 Y HA -0.072 4.478 4.550 0.000 0.000 0.289 111 Y C 2.660 178.608 175.900 0.080 0.000 1.146 111 Y CA 0.653 58.789 58.100 0.060 0.000 1.182 111 Y CB -1.767 36.780 38.460 0.145 0.000 0.983 111 Y HN 0.172 nan 8.280 nan 0.000 0.524 112 A N 0.186 123.144 122.820 0.229 0.000 1.892 112 A HA -0.254 4.066 4.320 0.000 0.000 0.218 112 A C 2.187 179.825 177.584 0.090 0.000 1.188 112 A CA 1.922 54.045 52.037 0.145 0.000 0.631 112 A CB -0.619 18.452 19.000 0.118 0.000 0.822 112 A HN 0.352 nan 8.150 nan 0.000 0.447 113 Q N -1.752 118.090 119.800 0.070 0.000 2.119 113 Q HA -0.165 4.176 4.340 0.000 0.000 0.201 113 Q C 1.895 177.894 176.000 -0.001 0.000 0.972 113 Q CA 1.607 57.425 55.803 0.026 0.000 0.847 113 Q CB -0.746 28.018 28.738 0.044 0.000 0.903 113 Q HN 0.829 nan 8.270 nan 0.000 0.433 114 Y N 2.502 122.697 120.300 -0.176 0.000 2.097 114 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 114 Y C 1.909 177.757 175.900 -0.087 0.000 1.152 114 Y CA 1.966 59.967 58.100 -0.165 0.000 1.136 114 Y CB -0.112 38.246 38.460 -0.170 0.000 0.975 114 Y HN 0.216 nan 8.280 nan 0.000 0.498 115 E N -0.178 119.981 120.200 -0.069 0.000 2.110 115 E HA -0.226 4.125 4.350 0.000 0.000 0.193 115 E C 2.151 178.665 176.600 -0.144 0.000 0.988 115 E CA 1.225 57.540 56.400 -0.142 0.000 0.804 115 E CB -0.256 29.446 29.700 0.004 0.000 0.745 115 E HN 0.411 nan 8.360 nan 0.000 0.458 116 K N 0.872 121.223 120.400 -0.080 0.000 2.113 116 K HA -0.183 4.138 4.320 0.000 0.000 0.208 116 K C 1.931 178.458 176.600 -0.123 0.000 1.047 116 K CA 1.510 57.755 56.287 -0.071 0.000 0.928 116 K CB -0.231 32.251 32.500 -0.031 0.000 0.716 116 K HN 0.203 nan 8.250 nan 0.000 0.446 117 I N -1.275 119.191 120.570 -0.174 0.000 3.749 117 I HA 0.084 4.255 4.170 0.000 0.000 0.314 117 I C -0.753 175.160 176.117 -0.341 0.000 1.267 117 I CA 0.031 61.215 61.300 -0.193 0.000 1.169 117 I CB -0.393 37.528 38.000 -0.133 0.000 1.009 117 I HN -0.047 nan 8.210 nan 0.000 0.444 118 K N 1.013 121.130 120.400 -0.471 0.000 3.939 118 K HA -0.107 4.213 4.320 0.000 0.000 0.281 118 K C -2.128 173.666 176.600 -1.344 0.000 0.981 118 K CA 0.507 56.259 56.287 -0.892 0.000 0.833 118 K CB -1.019 31.110 32.500 -0.619 0.000 1.501 118 K HN 0.385 nan 8.250 nan 0.000 0.445 119 P HA 0.031 nan 4.420 nan 0.000 0.212 119 P C -1.304 175.417 177.300 -0.965 0.000 1.816 119 P CA 0.097 62.658 63.100 -0.898 0.000 0.944 119 P CB -0.430 30.782 31.700 -0.812 0.000 1.896 120 Y N -1.916 117.692 120.300 -1.153 0.000 2.513 120 Y HA 0.453 5.003 4.550 0.000 0.000 0.340 120 Y C -0.319 175.093 175.900 -0.813 0.000 1.055 120 Y CA -2.419 55.221 58.100 -0.767 0.000 1.020 120 Y CB 0.358 38.624 38.460 -0.324 0.000 1.301 120 Y HN -0.224 nan 8.280 nan 0.000 0.453 121 L N 3.647 124.803 121.223 -0.112 0.000 2.601 121 L HA 0.172 4.512 4.340 0.000 0.000 0.277 121 L C -0.914 175.956 176.870 0.001 0.000 1.219 121 L CA 0.634 55.497 54.840 0.038 0.000 0.915 121 L CB -0.035 42.116 42.059 0.152 0.000 1.160 121 L HN 0.697 nan 8.230 nan 0.000 0.494 122 L N 6.477 127.684 121.223 -0.027 0.000 2.324 122 L HA 0.424 4.765 4.340 0.000 0.000 0.274 122 L C -0.263 176.605 176.870 -0.004 0.000 1.012 122 L CA -0.295 54.542 54.840 -0.004 0.000 0.859 122 L CB 0.768 42.812 42.059 -0.025 0.000 1.224 122 L HN 0.657 nan 8.230 nan 0.000 0.429 123 N N 2.249 120.954 118.700 0.009 0.000 2.407 123 N HA 0.079 4.820 4.740 0.000 0.000 0.277 123 N C 0.464 175.991 175.510 0.029 0.000 0.995 123 N CA -0.433 52.623 53.050 0.011 0.000 0.903 123 N CB 1.565 40.062 38.487 0.017 0.000 1.218 123 N HN 0.585 nan 8.380 nan 0.000 0.487 124 N N 3.125 121.838 118.700 0.022 0.000 2.609 124 N HA 0.029 4.769 4.740 0.000 0.000 0.190 124 N C 1.166 176.692 175.510 0.027 0.000 1.157 124 N CA 0.910 53.972 53.050 0.020 0.000 0.918 124 N CB -0.087 38.408 38.487 0.014 0.000 0.978 124 N HN 0.776 nan 8.380 nan 0.000 0.448 125 G N -1.323 107.504 108.800 0.045 0.000 2.205 125 G HA2 -0.347 3.613 3.960 0.000 0.000 0.261 125 G HA3 -0.347 3.613 3.960 0.000 0.000 0.261 125 G C -0.209 174.711 174.900 0.034 0.000 0.980 125 G CA 0.372 45.497 45.100 0.042 0.000 0.632 125 G HN 0.546 nan 8.290 nan 0.000 0.533 126 Q N 0.172 119.992 119.800 0.033 0.000 2.299 126 Q HA 0.477 4.817 4.340 0.000 0.000 0.246 126 Q C 0.567 176.586 176.000 0.032 0.000 0.935 126 Q CA -0.337 55.481 55.803 0.025 0.000 0.887 126 Q CB 0.378 29.128 28.738 0.019 0.000 1.223 126 Q HN 0.314 nan 8.270 nan 0.000 0.439 127 N N 0.920 119.632 118.700 0.020 0.000 2.696 127 N HA -0.120 4.620 4.740 0.000 0.000 0.256 127 N C -2.550 172.973 175.510 0.020 0.000 1.031 127 N CA 0.189 53.251 53.050 0.019 0.000 0.730 127 N CB -1.132 37.369 38.487 0.024 0.000 0.894 127 N HN 0.436 nan 8.380 nan 0.000 0.544 128 P HA 0.236 nan 4.420 nan 0.000 0.269 128 P C -2.065 175.195 177.300 -0.067 0.000 1.215 128 P CA -0.627 62.451 63.100 -0.037 0.000 0.780 128 P CB 0.174 31.849 31.700 -0.043 0.000 0.898 129 P HA 0.185 nan 4.420 nan 0.000 0.277 129 P C 0.339 177.577 177.300 -0.103 0.000 1.240 129 P CA -0.348 62.672 63.100 -0.133 0.000 0.798 129 P CB 0.617 32.167 31.700 -0.250 0.000 0.979 130 A N 2.704 125.484 122.820 -0.066 0.000 1.933 130 A HA -0.151 4.170 4.320 0.000 0.000 0.218 130 A C 1.577 179.124 177.584 -0.061 0.000 1.175 130 A CA 1.500 53.506 52.037 -0.052 0.000 0.628 130 A CB -0.387 18.593 19.000 -0.034 0.000 0.814 130 A HN 0.595 nan 8.150 nan 0.000 0.444 131 R N -1.347 119.110 120.500 -0.070 0.000 2.596 131 R HA 0.215 4.555 4.340 0.000 0.000 0.106 131 R C -0.302 175.940 176.300 -0.097 0.000 1.264 131 R CA -0.104 55.955 56.100 -0.068 0.000 1.064 131 R CB -0.071 30.204 30.300 -0.042 0.000 0.912 131 R HN 0.461 nan 8.270 nan 0.000 0.396 132 E N 3.171 123.331 120.200 -0.066 0.000 2.366 132 E HA 0.064 4.414 4.350 0.000 0.000 0.266 132 E C -0.721 175.840 176.600 -0.064 0.000 1.051 132 E CA -0.235 56.130 56.400 -0.058 0.000 0.884 132 E CB 0.515 30.210 29.700 -0.008 0.000 1.006 132 E HN 0.300 nan 8.360 nan 0.000 0.417 133 H N 1.908 120.971 119.070 -0.011 0.000 3.094 133 H HA -0.006 4.550 4.556 0.000 0.000 0.320 133 H C 0.033 175.351 175.328 -0.016 0.000 1.000 133 H CA 0.471 56.512 56.048 -0.012 0.000 1.413 133 H CB 0.233 29.988 29.762 -0.010 0.000 1.405 133 H HN 0.333 nan 8.280 nan 0.000 0.586 134 L N 4.256 125.541 121.223 0.104 0.000 2.325 134 L HA 0.144 4.484 4.340 0.000 0.000 0.284 134 L C 0.726 177.620 176.870 0.039 0.000 1.089 134 L CA 0.260 55.130 54.840 0.050 0.000 0.836 134 L CB 0.383 42.458 42.059 0.028 0.000 1.184 134 L HN 0.454 nan 8.230 nan 0.000 0.444 135 Q N 4.323 124.133 119.800 0.017 0.000 2.347 135 Q HA 0.343 4.683 4.340 0.000 0.000 0.265 135 Q C -0.666 175.324 176.000 -0.016 0.000 1.024 135 Q CA -0.941 54.857 55.803 -0.007 0.000 0.731 135 Q CB 1.376 30.099 28.738 -0.024 0.000 1.245 135 Q HN 0.482 nan 8.270 nan 0.000 0.472 136 M N 4.030 123.621 119.600 -0.015 0.000 2.252 136 M HA 0.063 4.543 4.480 0.000 0.000 0.329 136 M C -1.716 174.571 176.300 -0.022 0.000 1.101 136 M CA -1.690 53.601 55.300 -0.016 0.000 1.117 136 M CB -0.368 32.224 32.600 -0.013 0.000 1.563 136 M HN 0.414 nan 8.290 nan 0.000 0.445 137 P HA -0.191 nan 4.420 nan 0.000 0.216 137 P C 1.271 178.559 177.300 -0.021 0.000 1.150 137 P CA 1.336 64.424 63.100 -0.020 0.000 0.843 137 P CB 0.000 31.692 31.700 -0.014 0.000 0.787 138 E N -0.148 120.041 120.200 -0.018 0.000 2.118 138 E HA -0.263 4.087 4.350 0.000 0.000 0.195 138 E C 1.881 178.465 176.600 -0.027 0.000 0.992 138 E CA 1.262 57.651 56.400 -0.018 0.000 0.804 138 E CB -0.160 29.531 29.700 -0.015 0.000 0.741 138 E HN 0.325 nan 8.360 nan 0.000 0.458 139 Q N -0.352 119.427 119.800 -0.034 0.000 2.096 139 Q HA -0.110 4.230 4.340 0.000 0.000 0.197 139 Q C 2.226 178.190 176.000 -0.060 0.000 0.964 139 Q CA 1.062 56.836 55.803 -0.048 0.000 0.838 139 Q CB -0.088 28.620 28.738 -0.048 0.000 0.906 139 Q HN -0.002 nan 8.270 nan 0.000 0.444 140 R N 1.717 122.183 120.500 -0.057 0.000 2.159 140 R HA -0.163 4.177 4.340 0.000 0.000 0.237 140 R C 1.379 177.643 176.300 -0.060 0.000 1.131 140 R CA 1.618 57.675 56.100 -0.073 0.000 0.982 140 R CB -0.133 30.125 30.300 -0.071 0.000 0.868 140 R HN 0.311 nan 8.270 nan 0.000 0.453 141 E N 0.051 120.231 120.200 -0.034 0.000 2.204 141 E HA -0.145 4.205 4.350 0.000 0.000 0.194 141 E C 1.580 178.177 176.600 -0.005 0.000 0.989 141 E CA 1.087 57.482 56.400 -0.008 0.000 0.824 141 E CB 0.010 29.709 29.700 -0.001 0.000 0.756 141 E HN 0.373 nan 8.360 nan 0.000 0.477 142 K N 0.471 120.851 120.400 -0.033 0.000 2.280 142 K HA -0.089 4.231 4.320 0.000 0.000 0.202 142 K C 1.886 178.455 176.600 -0.050 0.000 1.047 142 K CA 0.677 56.937 56.287 -0.045 0.000 0.942 142 K CB 0.017 32.462 32.500 -0.092 0.000 0.739 142 K HN 0.209 nan 8.250 nan 0.000 0.457 143 L N 0.867 122.060 121.223 -0.050 0.000 2.418 143 L HA -0.017 4.323 4.340 0.000 0.000 0.218 143 L C 0.145 177.096 176.870 0.135 0.000 1.125 143 L CA 0.262 55.088 54.840 -0.024 0.000 0.835 143 L CB -0.208 41.791 42.059 -0.100 0.000 0.953 143 L HN 0.075 nan 8.230 nan 0.000 0.454 144 D N 0.675 121.152 120.400 0.128 0.000 2.425 144 D HA 0.267 4.907 4.640 0.000 0.000 0.247 144 D C 1.162 177.523 176.300 0.101 0.000 1.147 144 D CA 1.217 55.324 54.000 0.179 0.000 0.879 144 D CB 1.278 42.150 40.800 0.120 0.000 1.179 144 D HN 0.263 nan 8.370 nan 0.000 0.456 145 G N 1.722 110.547 108.800 0.042 0.000 2.175 145 G HA2 -0.258 3.703 3.960 0.000 0.000 0.244 145 G HA3 -0.258 3.703 3.960 0.000 0.000 0.244 145 G C 0.840 175.743 174.900 0.003 0.000 0.982 145 G CA 0.315 45.416 45.100 0.001 0.000 0.641 145 G HN 0.497 nan 8.290 nan 0.000 0.527 146 L N -1.358 119.881 121.223 0.028 0.000 2.600 146 L HA 0.240 4.580 4.340 0.000 0.000 0.213 146 L C 2.282 179.154 176.870 0.005 0.000 1.045 146 L CA 0.786 55.645 54.840 0.032 0.000 0.863 146 L CB -0.338 41.750 42.059 0.048 0.000 1.189 146 L HN 0.359 nan 8.230 nan 0.000 0.484 147 Y N 0.124 120.385 120.300 -0.064 0.000 2.546 147 Y HA 0.107 4.657 4.550 0.000 0.000 0.287 147 Y C 1.675 177.556 175.900 -0.032 0.000 1.158 147 Y CA 0.327 58.385 58.100 -0.070 0.000 1.307 147 Y CB -0.460 37.948 38.460 -0.087 0.000 1.036 147 Y HN 0.069 nan 8.280 nan 0.000 0.532 148 E N 0.415 120.248 120.200 -0.613 0.000 2.435 148 E HA 0.014 4.364 4.350 0.000 0.000 0.195 148 E C 0.691 177.152 176.600 -0.231 0.000 1.029 148 E CA 0.253 56.318 56.400 -0.558 0.000 0.865 148 E CB -0.233 29.155 29.700 -0.521 0.000 0.833 148 E HN 0.450 nan 8.360 nan 0.000 0.510 149 C N 1.717 120.930 119.300 -0.145 0.000 2.465 149 C HA -0.029 4.431 4.460 0.000 0.000 0.402 149 C C 1.674 176.633 174.990 -0.052 0.000 1.448 149 C CA -0.204 58.769 59.018 -0.075 0.000 1.589 149 C CB -0.748 26.968 27.740 -0.040 0.000 2.535 149 C HN 0.604 nan 8.230 nan 0.000 0.600 150 I N 4.466 125.013 120.570 -0.039 0.000 3.904 150 I HA 0.269 4.439 4.170 0.000 0.000 0.333 150 I C 0.619 176.742 176.117 0.010 0.000 1.361 150 I CA -0.196 61.093 61.300 -0.019 0.000 1.116 150 I CB -0.490 37.495 38.000 -0.025 0.000 1.028 150 I HN 0.763 nan 8.210 nan 0.000 0.398 151 L N 1.630 122.870 121.223 0.028 0.000 3.795 151 L HA -0.264 4.076 4.340 0.000 0.000 0.489 151 L C 1.486 178.417 176.870 0.102 0.000 1.259 151 L CA 0.304 55.236 54.840 0.154 0.000 0.765 151 L CB -1.879 40.259 42.059 0.132 0.000 1.519 151 L HN 0.826 nan 8.230 nan 0.000 0.842 152 C N -2.128 117.148 119.300 -0.039 0.000 2.673 152 C HA 0.663 5.123 4.460 0.000 0.000 0.264 152 C C 2.019 176.793 174.990 -0.361 0.000 1.304 152 C CA 0.320 59.252 59.018 -0.143 0.000 1.727 152 C CB 0.328 28.008 27.740 -0.101 0.000 1.932 152 C HN 1.513 nan 8.230 nan 0.000 0.563 153 A N -0.972 121.489 122.820 -0.599 0.000 3.201 153 A HA -0.268 4.052 4.320 0.000 0.000 0.260 153 A C 1.429 178.729 177.584 -0.473 0.000 1.222 153 A CA 1.025 52.443 52.037 -1.032 0.000 1.124 153 A CB -2.655 15.546 19.000 -1.332 0.000 1.155 153 A HN 0.768 nan 8.150 nan 0.000 0.924 154 C N -0.484 118.652 119.300 -0.274 0.000 2.413 154 C HA -0.224 4.236 4.460 0.000 0.000 0.276 154 C C 2.994 177.898 174.990 -0.142 0.000 1.236 154 C CA 1.826 60.745 59.018 -0.166 0.000 1.735 154 C CB -1.654 26.017 27.740 -0.114 0.000 2.031 154 C HN 1.230 nan 8.230 nan 0.000 0.474 155 C N -0.528 118.687 119.300 -0.142 0.000 2.476 155 C HA -0.023 4.438 4.460 0.000 0.000 0.278 155 C C 2.830 177.713 174.990 -0.179 0.000 1.274 155 C CA 1.195 60.136 59.018 -0.128 0.000 1.713 155 C CB -1.551 26.128 27.740 -0.101 0.000 2.039 155 C HN 0.546 nan 8.230 nan 0.000 0.484 156 S N 1.822 117.375 115.700 -0.246 0.000 2.368 156 S HA -0.145 4.326 4.470 0.000 0.000 0.225 156 S C 1.988 176.408 174.600 -0.300 0.000 1.030 156 S CA 2.210 60.125 58.200 -0.474 0.000 0.999 156 S CB -0.850 61.880 63.200 -0.783 0.000 0.844 156 S HN 0.917 nan 8.310 nan 0.000 0.459 157 T N 0.022 114.502 114.554 -0.124 0.000 3.160 157 T HA 0.080 4.430 4.350 0.000 0.000 0.257 157 T C 1.297 176.165 174.700 0.279 0.000 1.147 157 T CA 0.868 63.079 62.100 0.185 0.000 1.064 157 T CB -0.218 68.702 68.868 0.088 0.000 0.949 157 T HN 0.386 nan 8.240 nan 0.000 0.526 158 S N -0.910 114.787 115.700 -0.004 0.000 2.578 158 S HA 0.266 4.737 4.470 0.000 0.000 0.231 158 S C 0.512 174.838 174.600 -0.457 0.000 0.994 158 S CA -0.668 57.503 58.200 -0.048 0.000 0.956 158 S CB -0.570 62.614 63.200 -0.026 0.000 0.870 158 S HN 0.539 nan 8.310 nan 0.000 0.494 159 C N 3.405 122.350 119.300 -0.592 0.000 2.265 159 C HA 0.628 5.089 4.460 0.000 0.000 0.332 159 C C -1.332 172.940 174.990 -1.198 0.000 1.248 159 C CA -1.890 56.731 59.018 -0.662 0.000 1.727 159 C CB 0.790 28.390 27.740 -0.233 0.000 2.348 159 C HN 0.297 nan 8.230 nan 0.000 0.519 160 P HA -0.123 nan 4.420 nan 0.000 0.215 160 P C 1.826 178.777 177.300 -0.582 0.000 1.157 160 P CA 1.695 64.185 63.100 -1.016 0.000 0.874 160 P CB 0.133 31.625 31.700 -0.348 0.000 0.790 161 S N -1.719 113.802 115.700 -0.299 0.000 2.400 161 S HA -0.173 4.297 4.470 0.000 0.000 0.232 161 S C 1.603 176.226 174.600 0.037 0.000 1.025 161 S CA 0.996 59.079 58.200 -0.195 0.000 0.993 161 S CB -1.064 61.752 63.200 -0.640 0.000 0.808 161 S HN 0.114 nan 8.310 nan 0.000 0.478 162 F N 0.786 120.734 119.950 -0.003 0.000 2.259 162 F HA -0.012 4.515 4.527 0.000 0.000 0.298 162 F C 1.655 177.517 175.800 0.104 0.000 1.088 162 F CA 0.775 58.887 58.000 0.186 0.000 1.358 162 F CB -0.223 38.841 39.000 0.106 0.000 1.040 162 F HN 0.242 nan 8.300 nan 0.000 0.505 163 W N -0.272 120.902 121.300 -0.210 0.000 2.358 163 W HA -0.172 4.488 4.660 0.000 0.000 0.303 163 W C 2.072 178.395 176.519 -0.326 0.000 1.208 163 W CA 0.916 57.962 57.345 -0.498 0.000 1.274 163 W CB -1.746 27.093 29.460 -1.034 0.000 1.138 163 W HN 0.178 nan 8.180 nan 0.000 0.515 164 W N -0.700 120.748 121.300 0.245 0.000 2.737 164 W HA 0.012 4.672 4.660 0.000 0.000 0.262 164 W C 0.514 177.087 176.519 0.090 0.000 1.282 164 W CA 0.221 57.655 57.345 0.149 0.000 1.386 164 W CB -0.208 29.342 29.460 0.149 0.000 1.099 164 W HN -0.277 nan 8.180 nan 0.000 0.621 165 N N 0.352 119.209 118.700 0.261 0.000 2.687 165 N HA 0.078 4.818 4.740 0.000 0.000 0.275 165 N C -2.374 173.157 175.510 0.035 0.000 1.789 165 N CA -0.625 52.523 53.050 0.163 0.000 0.806 165 N CB 0.779 39.434 38.487 0.280 0.000 1.256 165 N HN -0.071 nan 8.380 nan 0.000 0.500 166 P HA -0.069 nan 4.420 nan 0.000 0.236 166 P C 0.290 177.453 177.300 -0.229 0.000 1.172 166 P CA 1.255 63.983 63.100 -0.619 0.000 0.759 166 P CB 0.324 31.626 31.700 -0.663 0.000 0.843 167 D N -1.871 118.485 120.400 -0.073 0.000 2.500 167 D HA 0.058 4.698 4.640 0.000 0.000 0.217 167 D C 1.313 177.609 176.300 -0.007 0.000 1.159 167 D CA 0.063 54.050 54.000 -0.022 0.000 0.828 167 D CB -0.028 40.752 40.800 -0.034 0.000 1.039 167 D HN 0.083 nan 8.370 nan 0.000 0.512 168 K N -0.881 119.531 120.400 0.019 0.000 2.403 168 K HA 0.162 4.482 4.320 0.000 0.000 0.199 168 K C -0.012 176.745 176.600 0.262 0.000 1.199 168 K CA -0.327 55.964 56.287 0.006 0.000 0.924 168 K CB 0.903 33.188 32.500 -0.359 0.000 1.137 168 K HN -0.029 nan 8.250 nan 0.000 0.510 169 F N 2.040 122.094 119.950 0.174 0.000 2.412 169 F HA 0.120 4.647 4.527 0.000 0.000 0.348 169 F C 1.189 177.115 175.800 0.209 0.000 1.102 169 F CA -0.897 57.235 58.000 0.219 0.000 1.196 169 F CB 0.562 39.703 39.000 0.235 0.000 1.144 169 F HN -0.149 nan 8.300 nan 0.000 0.541 170 I N 3.522 123.867 120.570 -0.375 0.000 2.353 170 I HA 0.069 4.239 4.170 0.000 0.000 0.248 170 I C 1.331 177.107 176.117 -0.569 0.000 1.119 170 I CA 1.577 62.656 61.300 -0.368 0.000 1.417 170 I CB -1.769 36.065 38.000 -0.277 0.000 1.078 170 I HN 0.763 nan 8.210 nan 0.000 0.421 171 G N 0.750 108.716 108.800 -1.390 0.000 2.699 171 G HA2 -0.139 3.822 3.960 0.000 0.000 0.686 171 G HA3 -0.139 3.822 3.960 0.000 0.000 0.686 171 G C -2.114 172.470 174.900 -0.525 0.000 1.301 171 G CA -0.383 44.191 45.100 -0.876 0.000 0.816 171 G HN -0.006 nan 8.290 nan 0.000 0.595 172 P HA -0.078 nan 4.420 nan 0.000 0.213 172 P C 2.404 179.615 177.300 -0.148 0.000 1.170 172 P CA 3.120 66.119 63.100 -0.168 0.000 0.902 172 P CB -0.096 31.530 31.700 -0.124 0.000 0.789 173 A N -0.151 122.591 122.820 -0.131 0.000 1.884 173 A HA -0.196 4.124 4.320 0.000 0.000 0.219 173 A C 2.553 180.070 177.584 -0.112 0.000 1.197 173 A CA 2.604 54.599 52.037 -0.070 0.000 0.637 173 A CB -2.017 17.029 19.000 0.078 0.000 0.827 173 A HN 0.302 nan 8.150 nan 0.000 0.450 174 G N -0.528 108.155 108.800 -0.195 0.000 2.421 174 G HA2 -0.162 3.799 3.960 0.000 0.000 0.216 174 G HA3 -0.162 3.799 3.960 0.000 0.000 0.216 174 G C 1.556 176.422 174.900 -0.057 0.000 1.171 174 G CA 1.037 46.074 45.100 -0.105 0.000 0.775 174 G HN 0.442 nan 8.290 nan 0.000 0.543 175 L N -0.249 120.902 121.223 -0.121 0.000 2.201 175 L HA 0.022 4.362 4.340 0.000 0.000 0.212 175 L C 2.693 179.567 176.870 0.007 0.000 1.105 175 L CA 0.297 55.090 54.840 -0.078 0.000 0.775 175 L CB -0.306 41.673 42.059 -0.134 0.000 0.913 175 L HN 0.232 nan 8.230 nan 0.000 0.440 176 L N 0.038 121.264 121.223 0.005 0.000 2.017 176 L HA -0.166 4.174 4.340 0.000 0.000 0.208 176 L C 2.690 179.618 176.870 0.098 0.000 1.073 176 L CA 1.853 56.728 54.840 0.058 0.000 0.745 176 L CB -0.429 41.643 42.059 0.021 0.000 0.894 176 L HN 0.147 nan 8.230 nan 0.000 0.432 177 A N -0.399 122.482 122.820 0.102 0.000 1.902 177 A HA -0.154 4.167 4.320 0.000 0.000 0.217 177 A C 2.457 180.140 177.584 0.165 0.000 1.181 177 A CA 1.802 53.934 52.037 0.159 0.000 0.623 177 A CB -1.218 17.984 19.000 0.336 0.000 0.818 177 A HN 0.587 nan 8.150 nan 0.000 0.443 178 A N -1.540 121.357 122.820 0.128 0.000 1.908 178 A HA -0.169 4.151 4.320 0.000 0.000 0.218 178 A C 2.176 179.856 177.584 0.161 0.000 1.181 178 A CA 1.831 53.941 52.037 0.120 0.000 0.627 178 A CB -0.813 18.217 19.000 0.049 0.000 0.818 178 A HN 0.726 nan 8.150 nan 0.000 0.445 179 Y N 0.995 121.306 120.300 0.018 0.000 2.263 179 Y HA -0.160 4.390 4.550 0.000 0.000 0.292 179 Y C 2.384 178.275 175.900 -0.015 0.000 1.130 179 Y CA 1.789 59.896 58.100 0.012 0.000 1.179 179 Y CB -0.393 38.080 38.460 0.021 0.000 0.998 179 Y HN 0.420 nan 8.280 nan 0.000 0.532 180 R N -0.606 119.830 120.500 -0.105 0.000 2.170 180 R HA -0.189 4.151 4.340 0.000 0.000 0.242 180 R C 1.045 177.055 176.300 -0.483 0.000 1.145 180 R CA 2.196 58.107 56.100 -0.314 0.000 0.984 180 R CB -1.130 28.985 30.300 -0.308 0.000 0.869 180 R HN 0.319 nan 8.270 nan 0.000 0.455 181 F N -0.583 119.291 119.950 -0.126 0.000 2.622 181 F HA 0.285 4.812 4.527 0.001 0.000 0.288 181 F C 1.663 177.374 175.800 -0.148 0.000 1.120 181 F CA 0.018 57.941 58.000 -0.130 0.000 1.423 181 F CB 0.035 38.959 39.000 -0.127 0.000 1.127 181 F HN -0.101 nan 8.300 nan 0.000 0.588 182 L N 0.136 121.352 121.223 -0.011 0.000 2.131 182 L HA -0.155 4.185 4.340 0.000 0.000 0.210 182 L C 1.501 178.268 176.870 -0.172 0.000 1.092 182 L CA 1.117 55.926 54.840 -0.051 0.000 0.759 182 L CB -0.414 41.673 42.059 0.047 0.000 0.903 182 L HN 0.166 nan 8.230 nan 0.000 0.435 183 I N -4.491 115.855 120.570 -0.373 0.000 3.941 183 I HA 0.200 4.371 4.170 0.000 0.000 0.335 183 I C 0.309 176.286 176.117 -0.233 0.000 1.402 183 I CA -0.505 60.594 61.300 -0.335 0.000 1.112 183 I CB -0.433 37.266 38.000 -0.502 0.000 1.043 183 I HN -0.125 nan 8.210 nan 0.000 0.395 184 D N 1.844 122.131 120.400 -0.189 0.000 2.338 184 D HA 0.045 4.685 4.640 0.000 0.000 0.255 184 D C 1.519 177.756 176.300 -0.104 0.000 1.237 184 D CA 0.637 54.550 54.000 -0.145 0.000 0.883 184 D CB 1.309 42.036 40.800 -0.122 0.000 1.087 184 D HN 0.347 nan 8.370 nan 0.000 0.485 185 S N 4.184 119.821 115.700 -0.105 0.000 2.420 185 S HA -0.228 4.242 4.470 0.000 0.000 0.237 185 S C 1.543 176.084 174.600 -0.099 0.000 1.023 185 S CA 0.806 58.955 58.200 -0.085 0.000 0.991 185 S CB -0.104 63.054 63.200 -0.069 0.000 0.792 185 S HN 0.561 nan 8.310 nan 0.000 0.488 186 R N 1.129 121.544 120.500 -0.141 0.000 2.276 186 R HA 0.228 4.568 4.340 0.000 0.000 0.203 186 R C 0.025 176.216 176.300 -0.183 0.000 1.017 186 R CA 0.707 56.654 56.100 -0.255 0.000 1.010 186 R CB -0.302 29.760 30.300 -0.396 0.000 0.900 186 R HN 0.499 nan 8.270 nan 0.000 0.469 187 D N 0.492 120.843 120.400 -0.081 0.000 2.295 187 D HA 0.010 4.651 4.640 0.000 0.000 0.248 187 D C 0.654 176.936 176.300 -0.030 0.000 1.154 187 D CA -0.086 53.898 54.000 -0.027 0.000 0.857 187 D CB 1.150 41.978 40.800 0.046 0.000 1.117 187 D HN 0.055 nan 8.370 nan 0.000 0.468 188 T N 0.443 114.982 114.554 -0.025 0.000 3.134 188 T HA 0.160 4.510 4.350 0.000 0.000 0.260 188 T C 0.482 175.176 174.700 -0.010 0.000 1.027 188 T CA -0.336 61.754 62.100 -0.016 0.000 0.913 188 T CB 0.199 69.062 68.868 -0.009 0.000 1.046 188 T HN 0.233 nan 8.240 nan 0.000 0.553 189 E N 1.154 121.346 120.200 -0.013 0.000 2.585 189 E HA 0.208 4.558 4.350 0.000 0.000 0.206 189 E C 1.074 177.668 176.600 -0.011 0.000 1.007 189 E CA -0.077 56.315 56.400 -0.013 0.000 1.028 189 E CB 0.279 29.964 29.700 -0.023 0.000 1.087 189 E HN 0.437 nan 8.360 nan 0.000 0.455 190 T N 1.135 115.686 114.554 -0.004 0.000 2.665 190 T HA -0.162 4.188 4.350 0.000 0.000 0.268 190 T C 1.155 175.861 174.700 0.010 0.000 1.035 190 T CA 1.561 63.663 62.100 0.004 0.000 1.151 190 T CB 0.029 68.899 68.868 0.004 0.000 0.862 190 T HN 0.150 nan 8.240 nan 0.000 0.438 191 D N 0.550 120.956 120.400 0.010 0.000 2.117 191 D HA -0.042 4.598 4.640 0.000 0.000 0.198 191 D C 2.363 178.671 176.300 0.013 0.000 0.982 191 D CA 0.962 54.971 54.000 0.015 0.000 0.828 191 D CB -0.593 40.216 40.800 0.015 0.000 0.967 191 D HN 0.293 nan 8.370 nan 0.000 0.464 192 S N 0.017 115.720 115.700 0.005 0.000 2.368 192 S HA -0.150 4.321 4.470 0.000 0.000 0.225 192 S C 1.904 176.502 174.600 -0.003 0.000 1.030 192 S CA 0.929 59.130 58.200 0.001 0.000 0.999 192 S CB 0.070 63.267 63.200 -0.005 0.000 0.844 192 S HN 0.152 nan 8.310 nan 0.000 0.459 193 R N 0.337 120.830 120.500 -0.011 0.000 2.073 193 R HA -0.009 4.331 4.340 0.000 0.000 0.234 193 R C 2.415 178.716 176.300 0.002 0.000 1.134 193 R CA 1.658 57.747 56.100 -0.018 0.000 0.952 193 R CB -0.685 29.602 30.300 -0.021 0.000 0.850 193 R HN 0.411 nan 8.270 nan 0.000 0.433 194 L N 0.878 122.111 121.223 0.017 0.000 2.079 194 L HA -0.215 4.126 4.340 0.000 0.000 0.210 194 L C 1.712 178.604 176.870 0.036 0.000 1.081 194 L CA 1.160 56.019 54.840 0.031 0.000 0.752 194 L CB -0.477 41.606 42.059 0.040 0.000 0.896 194 L HN 0.166 nan 8.230 nan 0.000 0.433 195 D N -0.014 120.405 120.400 0.032 0.000 2.218 195 D HA -0.126 4.514 4.640 0.000 0.000 0.204 195 D C 2.047 178.371 176.300 0.039 0.000 0.976 195 D CA 1.339 55.362 54.000 0.038 0.000 0.853 195 D CB -0.227 40.591 40.800 0.029 0.000 0.939 195 D HN 0.356 nan 8.370 nan 0.000 0.481 196 G N -0.311 108.504 108.800 0.025 0.000 2.744 196 G HA2 -0.019 3.942 3.960 0.000 0.000 0.211 196 G HA3 -0.019 3.942 3.960 0.000 0.000 0.211 196 G C 1.115 176.037 174.900 0.035 0.000 1.143 196 G CA -0.032 45.081 45.100 0.023 0.000 0.788 196 G HN 0.264 nan 8.290 nan 0.000 0.534 197 L N 0.586 121.833 121.223 0.040 0.000 3.017 197 L HA 0.267 4.608 4.340 0.000 0.000 0.255 197 L C 1.424 178.346 176.870 0.086 0.000 1.247 197 L CA -0.132 54.733 54.840 0.043 0.000 1.038 197 L CB 0.913 42.972 42.059 0.000 0.000 1.380 197 L HN 0.025 nan 8.230 nan 0.000 0.548 198 S N -1.097 114.678 115.700 0.124 0.000 2.540 198 S HA 0.025 4.495 4.470 0.000 0.000 0.218 198 S C 0.630 175.363 174.600 0.222 0.000 0.977 198 S CA -0.405 57.908 58.200 0.188 0.000 0.918 198 S CB -0.077 63.205 63.200 0.136 0.000 0.806 198 S HN 0.525 nan 8.310 nan 0.000 0.496 199 D N 1.535 122.056 120.400 0.201 0.000 2.393 199 D HA 0.209 4.849 4.640 0.000 0.000 0.246 199 D C 1.033 177.497 176.300 0.274 0.000 1.275 199 D CA -0.120 54.007 54.000 0.211 0.000 0.979 199 D CB 0.820 41.750 40.800 0.217 0.000 1.101 199 D HN 0.046 nan 8.370 nan 0.000 0.505 200 A N -0.790 122.162 122.820 0.220 0.000 2.206 200 A HA 0.075 4.395 4.320 0.000 0.000 0.211 200 A C 1.489 179.068 177.584 -0.008 0.000 1.158 200 A CA 0.357 52.440 52.037 0.076 0.000 0.761 200 A CB -0.600 18.336 19.000 -0.106 0.000 0.801 200 A HN 0.487 nan 8.150 nan 0.000 0.473 201 F N -1.511 118.556 119.950 0.194 0.000 2.490 201 F HA 0.061 4.588 4.527 0.001 0.000 0.280 201 F C 2.587 178.558 175.800 0.284 0.000 1.030 201 F CA 0.895 59.017 58.000 0.203 0.000 1.367 201 F CB -0.342 38.759 39.000 0.168 0.000 1.131 201 F HN 0.064 nan 8.300 nan 0.000 0.632 202 S N 0.324 116.261 115.700 0.395 0.000 2.369 202 S HA -0.183 4.287 4.470 0.000 0.000 0.225 202 S C 1.954 176.684 174.600 0.217 0.000 1.043 202 S CA 2.038 60.387 58.200 0.249 0.000 1.074 202 S CB -0.493 62.786 63.200 0.132 0.000 0.962 202 S HN 0.128 nan 8.310 nan 0.000 0.433 203 V N -0.887 119.089 119.914 0.103 0.000 3.151 203 V HA 0.213 4.333 4.120 0.000 0.000 0.241 203 V C 1.338 177.414 176.094 -0.029 0.000 1.173 203 V CA 0.552 62.824 62.300 -0.047 0.000 1.154 203 V CB -0.468 31.128 31.823 -0.379 0.000 0.898 203 V HN 0.359 nan 8.190 nan 0.000 0.473 204 F N 0.467 120.480 119.950 0.104 0.000 2.802 204 F HA 0.118 4.646 4.527 0.000 0.000 0.300 204 F C 2.211 177.925 175.800 -0.143 0.000 1.168 204 F CA 0.396 58.389 58.000 -0.013 0.000 1.433 204 F CB -0.271 38.707 39.000 -0.036 0.000 1.115 204 F HN -0.037 nan 8.300 nan 0.000 0.582 205 R N -0.407 120.040 120.500 -0.088 0.000 2.328 205 R HA -0.071 4.269 4.340 0.000 0.000 0.207 205 R C 0.340 176.138 176.300 -0.837 0.000 1.056 205 R CA 0.174 55.962 56.100 -0.520 0.000 1.016 205 R CB -1.080 28.754 30.300 -0.778 0.000 0.872 205 R HN 0.236 nan 8.270 nan 0.000 0.471 206 C N 1.719 120.729 119.300 -0.485 0.000 2.325 206 C HA 0.222 4.682 4.460 0.000 0.000 0.347 206 C C 1.347 176.163 174.990 -0.290 0.000 1.263 206 C CA -0.725 58.063 59.018 -0.383 0.000 1.806 206 C CB -0.108 27.626 27.740 -0.010 0.000 2.405 206 C HN 0.445 nan 8.230 nan 0.000 0.537 207 H N 2.871 121.898 119.070 -0.071 0.000 2.586 207 H HA 0.160 4.716 4.556 0.000 0.000 0.273 207 H C 1.301 176.611 175.328 -0.031 0.000 0.997 207 H CA 0.688 56.712 56.048 -0.041 0.000 1.177 207 H CB 0.074 29.809 29.762 -0.045 0.000 1.471 207 H HN 0.888 nan 8.280 nan 0.000 0.538 208 S N 0.250 115.977 115.700 0.045 0.000 3.695 208 S HA -0.150 4.320 4.470 0.000 0.000 0.310 208 S C 1.529 176.142 174.600 0.021 0.000 1.166 208 S CA 0.554 58.765 58.200 0.019 0.000 0.882 208 S CB -2.183 61.027 63.200 0.017 0.000 0.949 208 S HN 0.423 nan 8.310 nan 0.000 0.540 209 I N 0.434 121.020 120.570 0.027 0.000 2.248 209 I HA -0.245 3.925 4.170 0.000 0.000 0.248 209 I C 1.895 178.001 176.117 -0.018 0.000 1.107 209 I CA 1.944 63.248 61.300 0.007 0.000 1.373 209 I CB -0.290 37.701 38.000 -0.014 0.000 1.055 209 I HN 0.556 nan 8.210 nan 0.000 0.418 210 M N -1.510 118.072 119.600 -0.031 0.000 2.943 210 M HA -0.257 4.223 4.480 0.000 0.000 0.198 210 M C 0.721 176.995 176.300 -0.044 0.000 0.606 210 M CA 0.290 55.568 55.300 -0.036 0.000 0.744 210 M CB -2.002 30.582 32.600 -0.027 0.000 2.671 210 M HN 0.267 nan 8.290 nan 0.000 0.342 211 N N 1.109 119.773 118.700 -0.060 0.000 2.104 211 N HA -0.103 4.638 4.740 0.000 0.000 0.190 211 N C 1.668 177.136 175.510 -0.070 0.000 1.024 211 N CA 2.146 55.155 53.050 -0.069 0.000 0.853 211 N CB -0.382 38.038 38.487 -0.111 0.000 1.008 211 N HN 0.844 nan 8.380 nan 0.000 0.424 212 C N -0.714 118.538 119.300 -0.078 0.000 2.393 212 C HA -0.067 4.394 4.460 0.000 0.000 0.276 212 C C 2.651 177.605 174.990 -0.060 0.000 1.215 212 C CA 0.383 59.355 59.018 -0.076 0.000 1.743 212 C CB -1.362 26.335 27.740 -0.073 0.000 2.044 212 C HN 0.168 nan 8.230 nan 0.000 0.464 213 V N 3.043 122.926 119.914 -0.052 0.000 2.261 213 V HA -0.200 3.920 4.120 0.000 0.000 0.246 213 V C 2.899 178.970 176.094 -0.039 0.000 1.047 213 V CA 2.714 64.988 62.300 -0.044 0.000 1.015 213 V CB -1.336 30.463 31.823 -0.039 0.000 0.642 213 V HN 0.799 nan 8.190 nan 0.000 0.446 214 S N 0.693 116.372 115.700 -0.035 0.000 2.537 214 S HA -0.087 4.383 4.470 0.000 0.000 0.240 214 S C 1.626 176.208 174.600 -0.029 0.000 0.981 214 S CA 1.323 59.506 58.200 -0.028 0.000 0.948 214 S CB -0.327 62.860 63.200 -0.022 0.000 0.759 214 S HN 0.674 nan 8.310 nan 0.000 0.531 215 V N -2.397 117.495 119.914 -0.037 0.000 3.455 215 V HA 0.334 4.454 4.120 0.000 0.000 0.250 215 V C 1.319 177.386 176.094 -0.045 0.000 1.230 215 V CA -0.281 61.996 62.300 -0.039 0.000 1.105 215 V CB -1.042 30.755 31.823 -0.044 0.000 0.850 215 V HN 0.541 nan 8.190 nan 0.000 0.461 216 C N 5.610 124.881 119.300 -0.049 0.000 2.531 216 C HA 0.219 4.679 4.460 0.000 0.000 0.401 216 C C 0.224 175.186 174.990 -0.047 0.000 1.473 216 C CA -0.127 58.860 59.018 -0.051 0.000 1.472 216 C CB 0.063 27.773 27.740 -0.049 0.000 2.429 216 C HN 0.568 nan 8.230 nan 0.000 0.620 217 P HA -0.057 nan 4.420 nan 0.000 0.230 217 P C 0.643 177.916 177.300 -0.044 0.000 1.158 217 P CA 1.321 64.395 63.100 -0.044 0.000 0.769 217 P CB 0.003 31.676 31.700 -0.045 0.000 0.807 218 K N -0.831 119.538 120.400 -0.051 0.000 2.397 218 K HA 0.280 4.600 4.320 0.000 0.000 0.202 218 K C 1.313 177.881 176.600 -0.054 0.000 1.022 218 K CA 0.191 56.443 56.287 -0.058 0.000 1.141 218 K CB -0.609 31.845 32.500 -0.077 0.000 0.857 218 K HN 0.169 nan 8.250 nan 0.000 0.514 219 G N 1.870 110.644 108.800 -0.044 0.000 2.179 219 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 219 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 219 G C 0.168 175.046 174.900 -0.037 0.000 1.010 219 G CA 0.341 45.419 45.100 -0.037 0.000 0.736 219 G HN 0.258 nan 8.290 nan 0.000 0.513 220 L N -0.734 120.463 121.223 -0.043 0.000 2.468 220 L HA 0.504 4.844 4.340 0.000 0.000 0.254 220 L C 0.704 177.554 176.870 -0.033 0.000 1.171 220 L CA -0.850 53.968 54.840 -0.037 0.000 0.809 220 L CB 0.645 42.678 42.059 -0.044 0.000 1.155 220 L HN 0.132 nan 8.230 nan 0.000 0.473 221 N N 0.416 119.099 118.700 -0.027 0.000 2.762 221 N HA 0.280 5.020 4.740 0.000 0.000 0.252 221 N C -2.182 173.300 175.510 -0.047 0.000 1.269 221 N CA -1.941 51.087 53.050 -0.037 0.000 0.799 221 N CB 1.231 39.698 38.487 -0.034 0.000 1.173 221 N HN 0.139 nan 8.380 nan 0.000 0.516 222 P HA -0.051 nan 4.420 nan 0.000 0.219 222 P C 0.993 178.242 177.300 -0.084 0.000 1.146 222 P CA 1.168 64.232 63.100 -0.060 0.000 0.808 222 P CB 0.407 32.071 31.700 -0.061 0.000 0.779 223 T N -0.810 113.694 114.554 -0.082 0.000 2.708 223 T HA -0.164 4.186 4.350 0.000 0.000 0.266 223 T C 1.902 176.508 174.700 -0.157 0.000 1.037 223 T CA 1.103 63.146 62.100 -0.096 0.000 1.146 223 T CB -0.439 68.383 68.868 -0.076 0.000 0.865 223 T HN 0.122 nan 8.240 nan 0.000 0.435 224 R N 0.660 121.055 120.500 -0.175 0.000 2.096 224 R HA -0.021 4.320 4.340 0.000 0.000 0.235 224 R C 2.617 178.637 176.300 -0.467 0.000 1.127 224 R CA 1.246 57.163 56.100 -0.305 0.000 0.968 224 R CB -0.401 29.766 30.300 -0.222 0.000 0.861 224 R HN 0.394 nan 8.270 nan 0.000 0.440 225 A N 1.301 123.951 122.820 -0.284 0.000 1.858 225 A HA -0.154 4.166 4.320 0.000 0.000 0.216 225 A C 2.127 179.466 177.584 -0.409 0.000 1.190 225 A CA 1.385 53.224 52.037 -0.331 0.000 0.617 225 A CB -0.588 18.359 19.000 -0.089 0.000 0.827 225 A HN 0.308 nan 8.150 nan 0.000 0.443 226 I N -0.040 120.382 120.570 -0.246 0.000 2.315 226 I HA -0.260 3.910 4.170 0.000 0.000 0.251 226 I C 2.634 178.608 176.117 -0.239 0.000 1.125 226 I CA 1.037 62.215 61.300 -0.203 0.000 1.392 226 I CB -0.753 37.175 38.000 -0.120 0.000 1.065 226 I HN 0.434 nan 8.210 nan 0.000 0.424 227 G N 0.415 109.040 108.800 -0.292 0.000 2.459 227 G HA2 -0.271 3.690 3.960 0.000 0.000 0.217 227 G HA3 -0.271 3.690 3.960 0.000 0.000 0.217 227 G C 1.465 176.206 174.900 -0.265 0.000 1.183 227 G CA 0.800 45.730 45.100 -0.283 0.000 0.776 227 G HN 0.357 nan 8.290 nan 0.000 0.552 228 H N 0.603 119.479 119.070 -0.323 0.000 2.387 228 H HA 0.016 4.572 4.556 0.000 0.000 0.299 228 H C 2.716 177.885 175.328 -0.265 0.000 1.090 228 H CA 1.039 56.869 56.048 -0.363 0.000 1.332 228 H CB -0.312 28.995 29.762 -0.758 0.000 1.386 228 H HN 0.365 nan 8.280 nan 0.000 0.516 229 I N 0.653 121.102 120.570 -0.202 0.000 2.226 229 I HA -0.250 3.920 4.170 0.000 0.000 0.245 229 I C 2.310 178.381 176.117 -0.077 0.000 1.100 229 I CA 1.205 62.453 61.300 -0.088 0.000 1.374 229 I CB -0.206 37.728 38.000 -0.111 0.000 1.057 229 I HN 0.138 nan 8.210 nan 0.000 0.413 230 K N 0.696 121.025 120.400 -0.118 0.000 2.057 230 K HA -0.120 4.201 4.320 0.000 0.000 0.207 230 K C 2.320 178.951 176.600 0.051 0.000 1.049 230 K CA 1.676 57.927 56.287 -0.059 0.000 0.931 230 K CB -0.161 32.327 32.500 -0.020 0.000 0.714 230 K HN 0.183 nan 8.250 nan 0.000 0.440 231 S N 1.348 117.073 115.700 0.042 0.000 2.359 231 S HA -0.195 4.275 4.470 0.000 0.000 0.222 231 S C 1.976 176.619 174.600 0.072 0.000 1.038 231 S CA 1.636 59.877 58.200 0.067 0.000 1.051 231 S CB -0.253 62.996 63.200 0.081 0.000 0.944 231 S HN 0.249 nan 8.310 nan 0.000 0.433 232 M N 0.680 120.323 119.600 0.072 0.000 2.149 232 M HA -0.112 4.369 4.480 0.000 0.000 0.261 232 M C 2.096 178.439 176.300 0.072 0.000 1.064 232 M CA 1.369 56.714 55.300 0.076 0.000 1.102 232 M CB -0.658 32.000 32.600 0.096 0.000 1.369 232 M HN 0.248 nan 8.290 nan 0.000 0.408 233 L N -0.139 121.130 121.223 0.075 0.000 2.056 233 L HA -0.199 4.142 4.340 0.000 0.000 0.207 233 L C 2.350 179.296 176.870 0.126 0.000 1.078 233 L CA 1.056 55.959 54.840 0.105 0.000 0.749 233 L CB -0.433 41.699 42.059 0.123 0.000 0.901 233 L HN 0.331 nan 8.230 nan 0.000 0.433 234 L N -0.967 120.333 121.223 0.129 0.000 2.027 234 L HA -0.222 4.119 4.340 0.000 0.000 0.206 234 L C 2.646 179.559 176.870 0.071 0.000 1.074 234 L CA 0.894 55.795 54.840 0.103 0.000 0.745 234 L CB -0.513 41.603 42.059 0.095 0.000 0.898 234 L HN 0.277 nan 8.230 nan 0.000 0.433 235 Q N 0.682 120.521 119.800 0.065 0.000 2.173 235 Q HA -0.279 4.062 4.340 0.000 0.000 0.208 235 Q C 2.166 178.194 176.000 0.046 0.000 0.989 235 Q CA 2.032 57.866 55.803 0.051 0.000 0.872 235 Q CB -0.176 28.591 28.738 0.049 0.000 0.909 235 Q HN 0.326 nan 8.270 nan 0.000 0.420 236 R N -1.172 119.360 120.500 0.054 0.000 2.090 236 R HA 0.097 4.437 4.340 0.000 0.000 0.219 236 R C 0.410 176.738 176.300 0.047 0.000 1.100 236 R CA 1.112 57.241 56.100 0.048 0.000 0.991 236 R CB 0.295 30.626 30.300 0.051 0.000 0.893 236 R HN 0.196 nan 8.270 nan 0.000 0.443 237 N N -0.016 118.718 118.700 0.058 0.000 2.275 237 N HA 0.225 4.966 4.740 0.000 0.000 0.236 237 N C -1.046 174.488 175.510 0.041 0.000 1.154 237 N CA 0.219 53.300 53.050 0.051 0.000 0.866 237 N CB 1.759 40.286 38.487 0.066 0.000 1.093 237 N HN 0.196 nan 8.380 nan 0.000 0.515 238 A N 0.000 122.842 122.820 0.037 0.000 2.254 238 A HA 0.000 4.320 4.320 0.000 0.000 0.244 238 A CA 0.000 52.053 52.037 0.027 0.000 0.836 238 A CB 0.000 19.019 19.000 0.032 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486