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 1ev1_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPTMNTPGS NQFLTSDDFQ SPSAMPQFDV TPEMHIPGEV RNLMEIAEVD DATA SEQUENCE SVMPINNDSA AKVSSMEAYR VELSTNTNAG TQVFGFQLNP GAESVMNRTL DATA SEQUENCE MGEILNYYAH WSGSIKITFV FCGSAMTTGK FLLSYAPPGA GAPKTRKDAM DATA SEQUENCE LGTHVVWDVG LQSSCVLCIP WISQTHYRFV EKDPYTNAGF VTCWYQTSVV DATA SEQUENCE SPASNQPKCY MMCMVSACND FSVRMLRDTK FIEQTSFYQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 L N 2.312 123.532 121.223 -0.005 0.000 2.530 2 L HA 0.364 4.704 4.340 0.000 0.000 0.273 2 L C -1.446 175.421 176.870 -0.005 0.000 1.141 2 L CA -1.234 53.603 54.840 -0.005 0.000 0.905 2 L CB 0.366 42.422 42.059 -0.005 0.000 1.202 2 L HN 0.223 nan 8.230 nan 0.000 0.473 3 P HA 0.026 nan 4.420 nan 0.000 0.257 3 P C -0.413 176.884 177.300 -0.005 0.000 1.269 3 P CA 0.194 63.291 63.100 -0.004 0.000 1.122 3 P CB 0.042 31.740 31.700 -0.003 0.000 1.285 4 T N 3.237 117.787 114.554 -0.007 0.000 2.913 4 T HA 0.519 4.869 4.350 0.000 0.000 0.287 4 T C -0.020 174.676 174.700 -0.007 0.000 1.008 4 T CA -0.325 61.771 62.100 -0.008 0.000 1.067 4 T CB 0.360 69.221 68.868 -0.012 0.000 0.996 4 T HN 0.302 nan 8.240 nan 0.000 0.513 5 M N 4.312 123.908 119.600 -0.007 0.000 2.035 5 M HA 0.338 4.818 4.480 0.000 0.000 0.286 5 M C -0.643 175.653 176.300 -0.006 0.000 0.907 5 M CA -0.746 54.551 55.300 -0.005 0.000 0.935 5 M CB 0.709 33.307 32.600 -0.003 0.000 1.557 5 M HN 0.377 nan 8.290 nan 0.000 0.426 6 N N 3.259 121.953 118.700 -0.009 0.000 2.411 6 N HA 0.046 4.787 4.740 0.000 0.000 0.265 6 N C -0.253 175.254 175.510 -0.005 0.000 1.266 6 N CA 0.615 53.659 53.050 -0.010 0.000 0.889 6 N CB 0.971 39.451 38.487 -0.013 0.000 1.069 6 N HN 0.693 nan 8.380 nan 0.000 0.476 7 T N 0.526 115.078 114.554 -0.002 0.000 2.874 7 T HA 0.465 4.815 4.350 0.000 0.000 0.281 7 T C -2.380 172.324 174.700 0.008 0.000 0.994 7 T CA -1.609 60.494 62.100 0.004 0.000 1.015 7 T CB 0.997 69.871 68.868 0.010 0.000 1.028 7 T HN 0.224 nan 8.240 nan 0.000 0.523 8 P HA 0.287 nan 4.420 nan 0.000 0.266 8 P C 1.159 178.473 177.300 0.023 0.000 1.193 8 P CA 1.005 64.114 63.100 0.016 0.000 0.770 8 P CB -0.033 31.676 31.700 0.015 0.000 0.836 9 G N 0.858 109.674 108.800 0.028 0.000 2.308 9 G HA2 -0.244 3.716 3.960 0.000 0.000 0.221 9 G HA3 -0.244 3.716 3.960 0.000 0.000 0.221 9 G C 0.326 175.248 174.900 0.036 0.000 1.032 9 G CA 0.073 45.198 45.100 0.043 0.000 0.623 9 G HN 0.646 nan 8.290 nan 0.000 0.506 10 S N 1.954 117.663 115.700 0.014 0.000 2.673 10 S HA 0.300 4.770 4.470 0.000 0.000 0.308 10 S C 1.209 175.811 174.600 0.004 0.000 1.246 10 S CA 0.910 59.108 58.200 -0.004 0.000 1.077 10 S CB 0.071 63.264 63.200 -0.012 0.000 0.814 10 S HN 0.738 nan 8.310 nan 0.000 0.503 11 N N -0.177 118.521 118.700 -0.004 0.000 2.948 11 N HA -0.176 4.564 4.740 0.000 0.000 0.239 11 N C 0.133 175.676 175.510 0.055 0.000 0.954 11 N CA 1.120 54.176 53.050 0.011 0.000 0.941 11 N CB -0.941 37.549 38.487 0.006 0.000 1.101 11 N HN 0.930 nan 8.380 nan 0.000 0.579 12 Q N 0.191 120.037 119.800 0.078 0.000 2.368 12 Q HA 0.358 4.698 4.340 0.000 0.000 0.237 12 Q C -0.465 175.669 176.000 0.222 0.000 0.987 12 Q CA -0.210 55.666 55.803 0.122 0.000 0.896 12 Q CB 0.657 29.451 28.738 0.093 0.000 1.241 12 Q HN 0.181 nan 8.270 nan 0.000 0.485 13 F N 3.449 123.429 119.950 0.049 0.000 2.311 13 F HA 0.344 4.871 4.527 0.000 0.000 0.371 13 F C -1.708 174.127 175.800 0.059 0.000 1.083 13 F CA -2.031 56.006 58.000 0.063 0.000 1.113 13 F CB 0.677 39.703 39.000 0.043 0.000 1.349 13 F HN 0.562 nan 8.300 nan 0.000 0.470 14 L N 6.730 127.997 121.223 0.075 0.000 2.283 14 L HA 0.310 4.650 4.340 0.000 0.000 0.287 14 L C 1.231 177.967 176.870 -0.223 0.000 1.073 14 L CA 0.460 55.229 54.840 -0.118 0.000 0.822 14 L CB 0.716 42.776 42.059 0.001 0.000 1.186 14 L HN 0.757 nan 8.230 nan 0.000 0.436 15 T N 1.804 116.086 114.554 -0.452 0.000 2.684 15 T HA -0.214 4.136 4.350 0.000 0.000 0.267 15 T C 1.410 176.057 174.700 -0.088 0.000 1.032 15 T CA 2.339 64.257 62.100 -0.303 0.000 1.155 15 T CB -0.137 68.573 68.868 -0.263 0.000 0.857 15 T HN 0.756 nan 8.240 nan 0.000 0.457 16 S N 1.430 117.076 115.700 -0.091 0.000 2.631 16 S HA 0.087 4.557 4.470 0.000 0.000 0.217 16 S C 0.318 174.864 174.600 -0.091 0.000 0.958 16 S CA -0.319 57.838 58.200 -0.071 0.000 0.920 16 S CB -0.390 62.764 63.200 -0.075 0.000 0.776 16 S HN 0.738 nan 8.310 nan 0.000 0.517 17 D N 1.255 121.605 120.400 -0.084 0.000 2.382 17 D HA 0.147 4.787 4.640 0.000 0.000 0.240 17 D C -0.396 175.724 176.300 -0.301 0.000 1.146 17 D CA -0.283 53.578 54.000 -0.232 0.000 0.897 17 D CB 0.402 41.117 40.800 -0.142 0.000 1.197 17 D HN -0.146 nan 8.370 nan 0.000 0.432 18 D N 0.637 120.694 120.400 -0.572 0.000 2.749 18 D HA 0.190 4.830 4.640 0.000 0.000 0.338 18 D C -1.440 174.648 176.300 -0.353 0.000 1.236 18 D CA -0.550 53.240 54.000 -0.350 0.000 0.845 18 D CB -0.532 40.125 40.800 -0.238 0.000 1.080 18 D HN 0.186 nan 8.370 nan 0.000 0.497 19 F N 0.294 120.262 119.950 0.030 0.000 2.483 19 F HA 0.450 4.977 4.527 0.000 0.000 0.329 19 F C 1.171 176.979 175.800 0.013 0.000 1.064 19 F CA -0.880 57.133 58.000 0.021 0.000 0.986 19 F CB 0.894 39.908 39.000 0.023 0.000 1.218 19 F HN -0.152 nan 8.300 nan 0.000 0.484 20 Q N 0.835 120.776 119.800 0.234 0.000 2.327 20 Q HA 0.502 4.842 4.340 0.000 0.000 0.254 20 Q C -0.783 175.270 176.000 0.089 0.000 0.952 20 Q CA -0.368 55.506 55.803 0.119 0.000 0.884 20 Q CB 1.235 30.023 28.738 0.083 0.000 1.224 20 Q HN 0.730 nan 8.270 nan 0.000 0.422 21 S N 1.351 117.083 115.700 0.054 0.000 2.570 21 S HA 0.674 5.144 4.470 0.000 0.000 0.286 21 S C -2.497 172.108 174.600 0.008 0.000 1.099 21 S CA -1.502 56.713 58.200 0.025 0.000 0.913 21 S CB 0.955 64.167 63.200 0.020 0.000 1.085 21 S HN 0.431 nan 8.310 nan 0.000 0.480 22 P HA 0.307 nan 4.420 nan 0.000 0.271 22 P C -0.338 176.956 177.300 -0.010 0.000 1.216 22 P CA -0.311 62.785 63.100 -0.007 0.000 0.776 22 P CB 0.364 32.057 31.700 -0.012 0.000 0.881 23 S N 0.541 116.237 115.700 -0.007 0.000 2.537 23 S HA 0.462 4.932 4.470 0.000 0.000 0.275 23 S C 1.098 175.685 174.600 -0.023 0.000 1.272 23 S CA -0.241 57.949 58.200 -0.017 0.000 1.050 23 S CB 1.482 64.676 63.200 -0.010 0.000 0.961 23 S HN 0.538 nan 8.310 nan 0.000 0.496 24 A N 2.935 125.731 122.820 -0.040 0.000 2.168 24 A HA 0.255 4.575 4.320 0.000 0.000 0.215 24 A C 0.835 178.397 177.584 -0.037 0.000 1.152 24 A CA 0.525 52.538 52.037 -0.040 0.000 0.716 24 A CB -0.595 18.373 19.000 -0.053 0.000 0.794 24 A HN 0.834 nan 8.150 nan 0.000 0.465 25 M N 1.284 120.858 119.600 -0.044 0.000 2.065 25 M HA 0.302 4.782 4.480 0.000 0.000 0.308 25 M C -2.768 173.560 176.300 0.047 0.000 0.939 25 M CA -1.763 53.528 55.300 -0.015 0.000 0.890 25 M CB 1.914 34.442 32.600 -0.119 0.000 1.383 25 M HN -0.088 nan 8.290 nan 0.000 0.381 26 P HA 0.098 nan 4.420 nan 0.000 0.271 26 P C -0.275 177.082 177.300 0.096 0.000 1.218 26 P CA 0.001 63.138 63.100 0.063 0.000 0.780 26 P CB 0.564 32.287 31.700 0.039 0.000 0.901 27 Q N -0.798 119.052 119.800 0.084 0.000 2.408 27 Q HA -0.236 4.104 4.340 0.000 0.000 0.290 27 Q C -0.396 175.670 176.000 0.110 0.000 1.221 27 Q CA 0.740 56.589 55.803 0.077 0.000 0.895 27 Q CB -2.415 26.347 28.738 0.041 0.000 1.241 27 Q HN 0.529 nan 8.270 nan 0.000 0.494 28 F N 1.524 121.473 119.950 -0.001 0.000 2.533 28 F HA 0.104 4.631 4.527 0.000 0.000 0.378 28 F C 0.718 176.517 175.800 -0.001 0.000 1.070 28 F CA -0.575 57.424 58.000 -0.002 0.000 1.172 28 F CB 0.478 39.477 39.000 -0.002 0.000 1.085 28 F HN -0.029 nan 8.300 nan 0.000 0.552 29 D N 5.990 126.101 120.400 -0.481 0.000 2.383 29 D HA 0.134 4.774 4.640 0.000 0.000 0.245 29 D C -0.388 175.647 176.300 -0.442 0.000 1.263 29 D CA -0.123 53.670 54.000 -0.346 0.000 0.936 29 D CB 0.398 41.033 40.800 -0.276 0.000 1.053 29 D HN 0.289 nan 8.370 nan 0.000 0.507 30 V N 3.804 123.653 119.914 -0.107 0.000 2.788 30 V HA -0.056 4.064 4.120 0.000 0.000 0.307 30 V C 1.023 177.111 176.094 -0.009 0.000 1.069 30 V CA 0.182 62.517 62.300 0.058 0.000 1.173 30 V CB 0.938 32.849 31.823 0.148 0.000 0.925 30 V HN 0.603 nan 8.190 nan 0.000 0.492 31 T N 7.826 122.399 114.554 0.032 0.000 2.866 31 T HA 0.078 4.428 4.350 0.000 0.000 0.293 31 T C -1.959 172.748 174.700 0.011 0.000 1.005 31 T CA -0.435 61.671 62.100 0.010 0.000 1.162 31 T CB 0.075 68.964 68.868 0.034 0.000 0.968 31 T HN 0.612 nan 8.240 nan 0.000 0.530 32 P HA 0.101 nan 4.420 nan 0.000 0.265 32 P C 0.148 177.454 177.300 0.010 0.000 1.193 32 P CA -0.156 62.945 63.100 0.002 0.000 0.765 32 P CB 0.409 32.107 31.700 -0.003 0.000 0.823 33 E N 1.936 122.143 120.200 0.012 0.000 2.465 33 E HA 0.103 4.453 4.350 0.000 0.000 0.260 33 E C 0.322 176.932 176.600 0.017 0.000 0.980 33 E CA 0.077 56.484 56.400 0.012 0.000 0.927 33 E CB 0.244 29.951 29.700 0.011 0.000 0.934 33 E HN 0.446 nan 8.360 nan 0.000 0.459 34 M N 2.400 122.009 119.600 0.016 0.000 2.861 34 M HA 0.308 4.788 4.480 0.000 0.000 0.294 34 M C 0.467 176.794 176.300 0.045 0.000 1.185 34 M CA -0.558 54.764 55.300 0.036 0.000 0.809 34 M CB 1.274 33.894 32.600 0.033 0.000 1.722 34 M HN 0.587 nan 8.290 nan 0.000 0.496 35 H N 0.784 119.855 119.070 0.002 0.000 2.307 35 H HA 0.345 4.901 4.556 0.000 0.000 0.303 35 H C -0.072 175.256 175.328 0.001 0.000 1.073 35 H CA 2.050 58.099 56.048 0.001 0.000 1.338 35 H CB -0.012 29.751 29.762 0.000 0.000 1.389 35 H HN 0.550 nan 8.280 nan 0.000 0.503 36 I N 1.247 121.797 120.570 -0.034 0.000 6.282 36 I HA -0.235 3.935 4.170 0.000 0.000 0.126 36 I C -2.278 173.781 176.117 -0.096 0.000 1.399 36 I CA -0.466 60.801 61.300 -0.055 0.000 2.516 36 I CB -0.621 37.334 38.000 -0.074 0.000 2.632 36 I HN 0.331 nan 8.210 nan 0.000 0.293 37 P HA 0.183 nan 4.420 nan 0.000 0.270 37 P C 0.826 178.129 177.300 0.005 0.000 1.223 37 P CA 0.911 64.055 63.100 0.073 0.000 0.785 37 P CB 0.704 32.462 31.700 0.095 0.000 0.923 38 G N 0.013 108.820 108.800 0.011 0.000 2.248 38 G HA2 -0.240 3.720 3.960 0.000 0.000 0.263 38 G HA3 -0.240 3.720 3.960 0.000 0.000 0.263 38 G C -0.054 174.832 174.900 -0.024 0.000 1.082 38 G CA -0.161 44.936 45.100 -0.005 0.000 0.863 38 G HN 0.733 nan 8.290 nan 0.000 0.495 39 E N 0.157 120.335 120.200 -0.037 0.000 2.257 39 E HA 0.394 4.744 4.350 0.000 0.000 0.278 39 E C 0.659 177.244 176.600 -0.025 0.000 1.049 39 E CA -0.552 55.822 56.400 -0.044 0.000 0.876 39 E CB 0.652 30.312 29.700 -0.067 0.000 1.035 39 E HN 0.285 nan 8.360 nan 0.000 0.419 40 V N 6.136 126.037 119.914 -0.023 0.000 2.406 40 V HA 0.223 4.343 4.120 0.000 0.000 0.272 40 V C 1.011 177.096 176.094 -0.014 0.000 1.043 40 V CA -0.322 61.969 62.300 -0.015 0.000 0.915 40 V CB 0.810 32.625 31.823 -0.013 0.000 0.988 40 V HN 0.777 nan 8.190 nan 0.000 0.466 41 R N 2.788 123.283 120.500 -0.009 0.000 2.476 41 R HA 0.345 4.685 4.340 0.000 0.000 0.276 41 R C 0.290 176.590 176.300 0.001 0.000 0.941 41 R CA -0.196 55.901 56.100 -0.006 0.000 1.088 41 R CB 0.488 30.785 30.300 -0.006 0.000 1.216 41 R HN 0.704 nan 8.270 nan 0.000 0.533 42 N N 0.501 119.204 118.700 0.004 0.000 2.648 42 N HA 0.054 4.794 4.740 0.000 0.000 0.272 42 N C -0.167 175.351 175.510 0.013 0.000 1.118 42 N CA -0.297 52.760 53.050 0.011 0.000 0.973 42 N CB 1.563 40.055 38.487 0.008 0.000 1.565 42 N HN -0.097 nan 8.380 nan 0.000 0.542 43 L N 2.871 124.111 121.223 0.028 0.000 2.197 43 L HA -0.133 4.207 4.340 0.000 0.000 0.215 43 L C 2.459 179.340 176.870 0.019 0.000 1.095 43 L CA 1.457 56.319 54.840 0.037 0.000 0.764 43 L CB -0.216 41.899 42.059 0.093 0.000 0.897 43 L HN 0.791 nan 8.230 nan 0.000 0.436 44 M N -1.144 118.460 119.600 0.007 0.000 2.279 44 M HA -0.195 4.285 4.480 0.000 0.000 0.264 44 M C 2.115 178.403 176.300 -0.019 0.000 1.062 44 M CA 1.331 56.629 55.300 -0.003 0.000 1.099 44 M CB -0.818 31.793 32.600 0.018 0.000 1.394 44 M HN 0.367 nan 8.290 nan 0.000 0.426 45 E N 0.094 120.288 120.200 -0.010 0.000 2.160 45 E HA -0.182 4.168 4.350 0.000 0.000 0.195 45 E C 1.940 178.526 176.600 -0.024 0.000 0.991 45 E CA 1.092 57.483 56.400 -0.016 0.000 0.810 45 E CB -0.128 29.567 29.700 -0.009 0.000 0.742 45 E HN 0.521 nan 8.360 nan 0.000 0.466 46 I N 0.730 121.287 120.570 -0.020 0.000 2.277 46 I HA -0.154 4.016 4.170 0.000 0.000 0.243 46 I C 2.530 178.619 176.117 -0.048 0.000 1.094 46 I CA 0.695 61.981 61.300 -0.023 0.000 1.393 46 I CB -0.306 37.692 38.000 -0.003 0.000 1.078 46 I HN 0.038 nan 8.210 nan 0.000 0.417 47 A N 0.421 123.202 122.820 -0.066 0.000 2.024 47 A HA -0.209 4.111 4.320 0.000 0.000 0.220 47 A C 2.092 179.567 177.584 -0.183 0.000 1.164 47 A CA 1.552 53.503 52.037 -0.143 0.000 0.643 47 A CB -0.583 18.295 19.000 -0.203 0.000 0.806 47 A HN 0.468 nan 8.150 nan 0.000 0.451 48 E N -0.434 119.690 120.200 -0.126 0.000 2.482 48 E HA 0.064 4.414 4.350 0.000 0.000 0.196 48 E C -0.465 176.089 176.600 -0.077 0.000 1.047 48 E CA -0.093 56.245 56.400 -0.104 0.000 0.869 48 E CB 0.088 29.750 29.700 -0.062 0.000 0.836 48 E HN 0.376 nan 8.360 nan 0.000 0.520 49 V N 2.456 122.328 119.914 -0.071 0.000 2.465 49 V HA 0.030 4.150 4.120 0.000 0.000 0.279 49 V C 0.091 176.145 176.094 -0.065 0.000 1.045 49 V CA -0.621 61.645 62.300 -0.057 0.000 0.938 49 V CB 1.361 33.157 31.823 -0.045 0.000 0.986 49 V HN 0.004 nan 8.190 nan 0.000 0.467 50 D N 3.282 123.646 120.400 -0.060 0.000 2.389 50 D HA 0.120 4.760 4.640 0.000 0.000 0.263 50 D C 0.265 176.522 176.300 -0.071 0.000 1.255 50 D CA 0.620 54.581 54.000 -0.065 0.000 0.914 50 D CB 0.699 41.464 40.800 -0.058 0.000 1.116 50 D HN 0.549 nan 8.370 nan 0.000 0.502 51 S N 0.730 116.385 115.700 -0.074 0.000 2.687 51 S HA 0.408 4.878 4.470 0.000 0.000 0.283 51 S C -0.367 174.181 174.600 -0.087 0.000 1.170 51 S CA -0.793 57.360 58.200 -0.078 0.000 1.008 51 S CB 2.192 65.356 63.200 -0.060 0.000 1.026 51 S HN 0.280 nan 8.310 nan 0.000 0.541 52 V N 3.820 123.669 119.914 -0.109 0.000 2.407 52 V HA 0.436 4.556 4.120 0.000 0.000 0.278 52 V C -0.390 175.724 176.094 0.033 0.000 1.037 52 V CA -0.585 61.660 62.300 -0.091 0.000 0.900 52 V CB 0.831 32.539 31.823 -0.191 0.000 0.983 52 V HN 0.864 nan 8.190 nan 0.000 0.459 53 M N 9.370 128.964 119.600 -0.010 0.000 2.219 53 M HA 0.311 4.791 4.480 0.000 0.000 0.353 53 M C -1.981 174.294 176.300 -0.041 0.000 1.304 53 M CA -1.409 53.859 55.300 -0.053 0.000 1.115 53 M CB 1.028 33.514 32.600 -0.189 0.000 1.664 53 M HN 0.465 nan 8.290 nan 0.000 0.459 54 P HA 0.080 nan 4.420 nan 0.000 0.232 54 P C 0.373 177.467 177.300 -0.343 0.000 1.738 54 P CA 0.467 63.351 63.100 -0.360 0.000 0.948 54 P CB -0.679 30.760 31.700 -0.436 0.000 1.943 55 I N -0.883 119.479 120.570 -0.347 0.000 2.546 55 I HA -0.127 4.043 4.170 0.000 0.000 0.255 55 I C 1.297 177.247 176.117 -0.279 0.000 1.163 55 I CA 0.800 61.840 61.300 -0.432 0.000 1.457 55 I CB -0.357 37.271 38.000 -0.619 0.000 1.092 55 I HN 0.082 nan 8.210 nan 0.000 0.434 56 N N 2.064 120.645 118.700 -0.200 0.000 3.178 56 N HA -0.037 4.703 4.740 0.000 0.000 0.300 56 N C 0.375 175.798 175.510 -0.145 0.000 1.242 56 N CA 0.280 53.259 53.050 -0.118 0.000 1.192 56 N CB -0.788 37.662 38.487 -0.061 0.000 1.463 56 N HN 0.248 nan 8.380 nan 0.000 0.539 57 N N 0.277 118.886 118.700 -0.151 0.000 2.314 57 N HA 0.007 4.747 4.740 0.000 0.000 0.200 57 N C 0.027 175.477 175.510 -0.100 0.000 1.135 57 N CA -0.212 52.745 53.050 -0.155 0.000 0.835 57 N CB 0.393 38.766 38.487 -0.191 0.000 0.989 57 N HN 0.320 nan 8.380 nan 0.000 0.478 58 D N 0.191 120.551 120.400 -0.066 0.000 2.158 58 D HA -0.110 4.530 4.640 0.000 0.000 0.197 58 D C 0.642 176.918 176.300 -0.039 0.000 0.995 58 D CA 1.162 55.140 54.000 -0.038 0.000 0.846 58 D CB 0.136 40.926 40.800 -0.016 0.000 0.941 58 D HN 0.342 nan 8.370 nan 0.000 0.456 59 S N -2.026 113.643 115.700 -0.051 0.000 2.556 59 S HA 0.605 5.075 4.470 0.000 0.000 0.271 59 S C 0.637 175.203 174.600 -0.058 0.000 1.135 59 S CA -0.289 57.885 58.200 -0.045 0.000 0.858 59 S CB 2.176 65.357 63.200 -0.031 0.000 1.114 59 S HN 0.004 nan 8.310 nan 0.000 0.468 60 A N 2.072 124.861 122.820 -0.052 0.000 1.958 60 A HA 0.082 4.402 4.320 0.000 0.000 0.221 60 A C 2.334 179.884 177.584 -0.058 0.000 1.178 60 A CA 2.416 54.418 52.037 -0.057 0.000 0.642 60 A CB -1.641 17.332 19.000 -0.045 0.000 0.816 60 A HN 1.663 nan 8.150 nan 0.000 0.453 61 A N 0.859 123.651 122.820 -0.046 0.000 1.873 61 A HA -0.239 4.081 4.320 0.000 0.000 0.218 61 A C 2.126 179.678 177.584 -0.053 0.000 1.193 61 A CA 2.222 54.234 52.037 -0.042 0.000 0.629 61 A CB -0.512 18.471 19.000 -0.030 0.000 0.826 61 A HN 0.743 nan 8.150 nan 0.000 0.447 62 K N -0.770 119.593 120.400 -0.062 0.000 2.305 62 K HA 0.116 4.436 4.320 0.000 0.000 0.199 62 K C 1.402 177.928 176.600 -0.124 0.000 1.047 62 K CA 1.172 57.411 56.287 -0.080 0.000 0.976 62 K CB -0.259 32.199 32.500 -0.069 0.000 0.765 62 K HN 0.209 nan 8.250 nan 0.000 0.474 63 V N 1.535 121.372 119.914 -0.128 0.000 2.667 63 V HA -0.077 4.044 4.120 0.000 0.000 0.252 63 V C 1.018 177.023 176.094 -0.148 0.000 1.065 63 V CA 1.320 63.519 62.300 -0.168 0.000 1.083 63 V CB -0.011 31.724 31.823 -0.146 0.000 0.692 63 V HN 0.271 nan 8.190 nan 0.000 0.468 64 S N 0.641 116.279 115.700 -0.103 0.000 2.577 64 S HA 0.416 4.886 4.470 0.000 0.000 0.239 64 S C 0.207 174.769 174.600 -0.064 0.000 1.236 64 S CA 0.211 58.364 58.200 -0.079 0.000 1.233 64 S CB -0.102 63.061 63.200 -0.060 0.000 0.908 64 S HN 0.742 nan 8.310 nan 0.000 0.493 65 S N -0.029 115.625 115.700 -0.076 0.000 2.661 65 S HA 0.447 4.917 4.470 0.000 0.000 0.268 65 S C 0.395 174.970 174.600 -0.041 0.000 1.162 65 S CA -0.725 57.444 58.200 -0.052 0.000 0.817 65 S CB 0.436 63.603 63.200 -0.054 0.000 1.141 65 S HN -0.001 nan 8.310 nan 0.000 0.477 66 M N 1.207 120.806 119.600 -0.003 0.000 2.492 66 M HA 0.139 4.619 4.480 0.000 0.000 0.262 66 M C 1.622 177.927 176.300 0.008 0.000 1.090 66 M CA 1.033 56.375 55.300 0.070 0.000 1.110 66 M CB -1.869 30.753 32.600 0.038 0.000 1.407 66 M HN 0.829 nan 8.290 nan 0.000 0.470 67 E N 1.046 121.204 120.200 -0.071 0.000 2.114 67 E HA -0.210 4.140 4.350 0.000 0.000 0.199 67 E C 2.097 178.623 176.600 -0.122 0.000 1.008 67 E CA 1.540 57.883 56.400 -0.095 0.000 0.810 67 E CB -0.285 29.372 29.700 -0.072 0.000 0.739 67 E HN 0.542 nan 8.360 nan 0.000 0.456 68 A N 0.710 123.397 122.820 -0.222 0.000 1.971 68 A HA -0.249 4.071 4.320 0.000 0.000 0.222 68 A C 1.745 179.085 177.584 -0.407 0.000 1.182 68 A CA 1.857 53.667 52.037 -0.380 0.000 0.649 68 A CB -0.844 17.794 19.000 -0.603 0.000 0.818 68 A HN 0.349 nan 8.150 nan 0.000 0.458 69 Y N -0.331 119.898 120.300 -0.120 0.000 2.490 69 Y HA 0.092 4.642 4.550 0.000 0.000 0.285 69 Y C 1.290 177.124 175.900 -0.111 0.000 1.117 69 Y CA 0.815 58.839 58.100 -0.127 0.000 1.262 69 Y CB 0.062 38.450 38.460 -0.121 0.000 1.043 69 Y HN 0.433 nan 8.280 nan 0.000 0.553 70 R N 0.389 120.909 120.500 0.034 0.000 2.229 70 R HA 0.544 4.884 4.340 0.000 0.000 0.332 70 R C -1.323 175.075 176.300 0.163 0.000 0.989 70 R CA -0.494 55.627 56.100 0.036 0.000 0.842 70 R CB 1.027 31.216 30.300 -0.185 0.000 1.119 70 R HN -0.156 nan 8.270 nan 0.000 0.456 71 V N 3.513 123.544 119.914 0.195 0.000 2.432 71 V HA 0.065 4.185 4.120 0.000 0.000 0.271 71 V C 0.531 176.796 176.094 0.285 0.000 1.046 71 V CA -0.295 62.134 62.300 0.215 0.000 0.945 71 V CB 1.043 32.972 31.823 0.176 0.000 0.992 71 V HN 0.820 nan 8.190 nan 0.000 0.471 72 E N 5.281 125.613 120.200 0.221 0.000 2.217 72 E HA 0.328 4.678 4.350 0.000 0.000 0.279 72 E C -0.960 175.624 176.600 -0.026 0.000 1.068 72 E CA -0.291 56.055 56.400 -0.090 0.000 0.882 72 E CB 0.572 30.235 29.700 -0.061 0.000 1.039 72 E HN 0.554 nan 8.360 nan 0.000 0.418 73 L N 2.789 123.956 121.223 -0.093 0.000 2.334 73 L HA 0.498 4.838 4.340 0.000 0.000 0.270 73 L C 0.118 177.064 176.870 0.126 0.000 1.018 73 L CA -0.690 54.241 54.840 0.152 0.000 0.811 73 L CB 1.895 44.101 42.059 0.244 0.000 1.271 73 L HN 0.402 nan 8.230 nan 0.000 0.443 74 S N -0.263 115.606 115.700 0.282 0.000 2.546 74 S HA 0.391 4.861 4.470 0.000 0.000 0.274 74 S C -0.644 174.049 174.600 0.155 0.000 1.121 74 S CA -0.420 57.869 58.200 0.148 0.000 0.887 74 S CB 2.058 65.294 63.200 0.061 0.000 1.094 74 S HN 0.641 nan 8.310 nan 0.000 0.474 75 T N 2.435 117.045 114.554 0.093 0.000 2.860 75 T HA 0.272 4.622 4.350 0.000 0.000 0.299 75 T C 0.607 175.307 174.700 0.000 0.000 1.045 75 T CA 0.530 62.667 62.100 0.061 0.000 1.071 75 T CB -0.259 68.640 68.868 0.052 0.000 0.985 75 T HN 0.811 nan 8.240 nan 0.000 0.537 76 N N 0.829 119.515 118.700 -0.025 0.000 2.778 76 N HA -0.144 4.596 4.740 0.000 0.000 0.249 76 N C -0.308 175.133 175.510 -0.115 0.000 1.069 76 N CA 1.008 54.023 53.050 -0.058 0.000 0.831 76 N CB -1.783 36.681 38.487 -0.039 0.000 1.142 76 N HN 0.622 nan 8.380 nan 0.000 0.573 77 T N 1.740 116.177 114.554 -0.194 0.000 2.853 77 T HA 0.026 4.376 4.350 0.000 0.000 0.298 77 T C 0.795 175.273 174.700 -0.369 0.000 0.978 77 T CA -0.271 61.604 62.100 -0.375 0.000 1.152 77 T CB 0.965 69.328 68.868 -0.841 0.000 0.914 77 T HN 0.129 nan 8.240 nan 0.000 0.539 78 N N 1.544 120.088 118.700 -0.260 0.000 2.395 78 N HA 0.018 4.758 4.740 0.000 0.000 0.246 78 N C 1.346 176.759 175.510 -0.162 0.000 1.246 78 N CA 0.279 53.227 53.050 -0.170 0.000 0.879 78 N CB 0.784 39.206 38.487 -0.107 0.000 1.098 78 N HN 0.689 nan 8.380 nan 0.000 0.444 79 A N 3.872 126.639 122.820 -0.087 0.000 1.849 79 A HA -0.167 4.153 4.320 0.000 0.000 0.216 79 A C 1.741 179.348 177.584 0.038 0.000 1.225 79 A CA 2.145 54.162 52.037 -0.034 0.000 0.653 79 A CB -1.524 17.456 19.000 -0.033 0.000 0.844 79 A HN 0.772 nan 8.150 nan 0.000 0.453 80 G N -0.612 108.217 108.800 0.047 0.000 2.959 80 G HA2 0.234 4.194 3.960 0.000 0.000 0.203 80 G HA3 0.234 4.194 3.960 0.000 0.000 0.203 80 G C 0.414 175.484 174.900 0.283 0.000 1.176 80 G CA 0.764 45.938 45.100 0.124 0.000 0.860 80 G HN 0.457 nan 8.290 nan 0.000 0.507 81 T N 0.643 115.329 114.554 0.220 0.000 2.853 81 T HA 0.142 4.492 4.350 0.000 0.000 0.298 81 T C 0.373 175.287 174.700 0.356 0.000 0.978 81 T CA 0.057 62.291 62.100 0.224 0.000 1.152 81 T CB 1.285 70.148 68.868 -0.007 0.000 0.914 81 T HN 0.387 nan 8.240 nan 0.000 0.539 82 Q N 2.876 122.756 119.800 0.133 0.000 2.296 82 Q HA 0.187 4.527 4.340 0.000 0.000 0.262 82 Q C 0.756 176.689 176.000 -0.111 0.000 0.981 82 Q CA -0.445 55.159 55.803 -0.333 0.000 0.905 82 Q CB 0.680 28.971 28.738 -0.744 0.000 1.186 82 Q HN 0.562 nan 8.270 nan 0.000 0.399 83 V N 5.496 125.319 119.914 -0.153 0.000 2.346 83 V HA 0.020 4.140 4.120 0.000 0.000 0.244 83 V C 0.294 176.438 176.094 0.083 0.000 1.037 83 V CA 1.452 63.765 62.300 0.021 0.000 1.029 83 V CB -0.537 31.252 31.823 -0.056 0.000 0.663 83 V HN 0.773 nan 8.190 nan 0.000 0.454 84 F N -2.267 117.635 119.950 -0.079 0.000 2.858 84 F HA 0.795 5.322 4.527 0.000 0.000 0.319 84 F C -0.543 175.238 175.800 -0.032 0.000 1.166 84 F CA -0.677 57.322 58.000 -0.002 0.000 0.899 84 F CB 1.090 40.167 39.000 0.129 0.000 1.332 84 F HN 0.021 nan 8.300 nan 0.000 0.461 85 G N 0.538 109.628 108.800 0.484 0.000 2.732 85 G HA2 0.749 4.709 3.960 0.000 0.000 0.296 85 G HA3 0.749 4.709 3.960 0.000 0.000 0.296 85 G C -2.185 173.037 174.900 0.537 0.000 1.448 85 G CA -0.593 44.719 45.100 0.353 0.000 0.911 85 G HN 1.588 nan 8.290 nan 0.000 0.528 86 F N -1.268 118.876 119.950 0.323 0.000 2.746 86 F HA 0.617 5.144 4.527 0.000 0.000 0.311 86 F C -0.626 175.391 175.800 0.361 0.000 1.135 86 F CA -1.485 56.684 58.000 0.281 0.000 0.954 86 F CB 1.116 40.223 39.000 0.179 0.000 1.276 86 F HN 0.724 nan 8.300 nan 0.000 0.440 87 Q N 2.361 122.461 119.800 0.500 0.000 2.288 87 Q HA 0.462 4.802 4.340 0.000 0.000 0.254 87 Q C -0.665 175.496 176.000 0.268 0.000 0.932 87 Q CA -0.909 55.052 55.803 0.263 0.000 0.902 87 Q CB 2.115 30.917 28.738 0.106 0.000 1.203 87 Q HN 0.901 nan 8.270 nan 0.000 0.415 88 L N 3.956 125.257 121.223 0.131 0.000 2.652 88 L HA 0.077 4.417 4.340 0.000 0.000 0.284 88 L C -1.091 175.893 176.870 0.191 0.000 1.204 88 L CA 0.603 55.562 54.840 0.199 0.000 1.105 88 L CB -0.679 41.490 42.059 0.184 0.000 1.393 88 L HN 0.586 nan 8.230 nan 0.000 0.452 89 N N 5.858 124.671 118.700 0.188 0.000 2.898 89 N HA 0.330 5.070 4.740 0.000 0.000 0.245 89 N C -2.656 172.863 175.510 0.015 0.000 1.185 89 N CA -1.317 51.812 53.050 0.132 0.000 0.879 89 N CB 0.963 39.537 38.487 0.146 0.000 1.157 89 N HN 0.295 nan 8.380 nan 0.000 0.503 90 P HA 0.075 nan 4.420 nan 0.000 0.268 90 P C 1.091 178.278 177.300 -0.188 0.000 1.205 90 P CA 0.626 63.590 63.100 -0.226 0.000 0.771 90 P CB 0.682 32.113 31.700 -0.448 0.000 0.858 91 G N 1.794 110.554 108.800 -0.067 0.000 2.189 91 G HA2 -0.295 3.665 3.960 0.000 0.000 0.267 91 G HA3 -0.295 3.665 3.960 0.000 0.000 0.267 91 G C 0.785 175.717 174.900 0.053 0.000 0.975 91 G CA 0.676 45.778 45.100 0.002 0.000 0.644 91 G HN 0.800 nan 8.290 nan 0.000 0.537 92 A N -0.728 122.123 122.820 0.053 0.000 1.933 92 A HA 0.645 4.965 4.320 0.000 0.000 0.198 92 A C 0.698 178.330 177.584 0.079 0.000 1.617 92 A CA 1.262 53.351 52.037 0.087 0.000 1.039 92 A CB 0.303 19.362 19.000 0.099 0.000 1.066 92 A HN 0.486 nan 8.150 nan 0.000 0.484 93 E N 1.157 121.396 120.200 0.065 0.000 2.257 93 E HA 0.302 4.652 4.350 0.000 0.000 0.278 93 E C 1.276 177.853 176.600 -0.038 0.000 1.049 93 E CA 0.476 56.902 56.400 0.043 0.000 0.876 93 E CB 0.816 30.577 29.700 0.102 0.000 1.035 93 E HN 0.446 nan 8.360 nan 0.000 0.419 94 S N 2.797 118.459 115.700 -0.063 0.000 2.409 94 S HA -0.286 4.184 4.470 0.000 0.000 0.237 94 S C 1.804 176.280 174.600 -0.207 0.000 1.060 94 S CA 1.508 59.634 58.200 -0.123 0.000 1.052 94 S CB -0.565 62.560 63.200 -0.124 0.000 0.871 94 S HN 0.393 nan 8.310 nan 0.000 0.465 95 V N 1.802 121.522 119.914 -0.322 0.000 2.287 95 V HA -0.171 3.949 4.120 0.000 0.000 0.248 95 V C 2.520 178.409 176.094 -0.343 0.000 1.053 95 V CA 2.492 64.501 62.300 -0.485 0.000 1.027 95 V CB -0.625 30.574 31.823 -1.040 0.000 0.646 95 V HN 0.555 nan 8.190 nan 0.000 0.447 96 M N -1.224 118.233 119.600 -0.238 0.000 2.567 96 M HA 0.057 4.537 4.480 0.000 0.000 0.261 96 M C 2.000 178.263 176.300 -0.061 0.000 1.180 96 M CA 0.558 55.786 55.300 -0.120 0.000 1.143 96 M CB -0.481 32.089 32.600 -0.051 0.000 1.319 96 M HN 0.391 nan 8.290 nan 0.000 0.490 97 N N 1.404 120.080 118.700 -0.040 0.000 2.073 97 N HA -0.218 4.522 4.740 0.000 0.000 0.199 97 N C 1.055 176.633 175.510 0.114 0.000 1.023 97 N CA 1.361 54.442 53.050 0.051 0.000 0.880 97 N CB 0.166 38.681 38.487 0.047 0.000 1.052 97 N HN 0.322 nan 8.380 nan 0.000 0.449 98 R N 0.574 121.071 120.500 -0.006 0.000 2.586 98 R HA 0.083 4.423 4.340 0.000 0.000 0.336 98 R C 0.137 176.441 176.300 0.006 0.000 1.060 98 R CA -0.056 56.034 56.100 -0.017 0.000 1.079 98 R CB 0.803 30.956 30.300 -0.245 0.000 1.317 98 R HN 0.332 nan 8.270 nan 0.000 0.568 99 T N -2.482 112.078 114.554 0.010 0.000 2.732 99 T HA 0.180 4.530 4.350 0.000 0.000 0.287 99 T C 1.712 176.422 174.700 0.017 0.000 0.993 99 T CA -0.615 61.486 62.100 0.002 0.000 0.966 99 T CB 0.913 69.764 68.868 -0.028 0.000 1.047 99 T HN -0.037 nan 8.240 nan 0.000 0.527 100 L N 0.044 121.264 121.223 -0.004 0.000 1.989 100 L HA -0.101 4.239 4.340 0.000 0.000 0.211 100 L C 3.009 179.878 176.870 -0.001 0.000 1.071 100 L CA 1.902 56.745 54.840 0.004 0.000 0.749 100 L CB -0.585 41.461 42.059 -0.022 0.000 0.890 100 L HN 0.749 nan 8.230 nan 0.000 0.431 101 M N -0.228 119.340 119.600 -0.054 0.000 2.080 101 M HA -0.168 4.312 4.480 0.000 0.000 0.260 101 M C 2.146 178.425 176.300 -0.034 0.000 1.068 101 M CA 2.273 57.511 55.300 -0.103 0.000 1.109 101 M CB -0.517 31.963 32.600 -0.200 0.000 1.342 101 M HN 0.285 nan 8.290 nan 0.000 0.405 102 G N 0.130 108.928 108.800 -0.005 0.000 2.446 102 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 102 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 102 G C 1.319 176.297 174.900 0.131 0.000 1.168 102 G CA 0.920 46.051 45.100 0.051 0.000 0.771 102 G HN 0.503 nan 8.290 nan 0.000 0.551 103 E N 0.386 120.691 120.200 0.175 0.000 2.085 103 E HA -0.113 4.237 4.350 0.000 0.000 0.194 103 E C 2.681 179.415 176.600 0.224 0.000 0.994 103 E CA 0.654 57.196 56.400 0.237 0.000 0.801 103 E CB -0.213 29.625 29.700 0.229 0.000 0.743 103 E HN 0.331 nan 8.360 nan 0.000 0.453 104 I N 1.225 121.918 120.570 0.205 0.000 2.163 104 I HA -0.253 3.917 4.170 0.000 0.000 0.243 104 I C 2.639 178.970 176.117 0.357 0.000 1.085 104 I CA 0.989 62.455 61.300 0.276 0.000 1.347 104 I CB -1.304 36.793 38.000 0.161 0.000 1.044 104 I HN 0.106 nan 8.210 nan 0.000 0.408 105 L N 0.488 121.851 121.223 0.233 0.000 2.081 105 L HA -0.248 4.092 4.340 0.000 0.000 0.212 105 L C 2.020 179.010 176.870 0.200 0.000 1.080 105 L CA 1.314 56.302 54.840 0.246 0.000 0.754 105 L CB -0.687 41.443 42.059 0.118 0.000 0.893 105 L HN 0.361 nan 8.230 nan 0.000 0.433 106 N N -0.996 117.710 118.700 0.009 0.000 2.609 106 N HA -0.142 4.598 4.740 0.000 0.000 0.190 106 N C 0.735 176.019 175.510 -0.377 0.000 1.157 106 N CA 0.806 53.685 53.050 -0.285 0.000 0.918 106 N CB 0.139 38.190 38.487 -0.728 0.000 0.978 106 N HN 0.395 nan 8.380 nan 0.000 0.448 107 Y N -0.894 119.353 120.300 -0.089 0.000 2.524 107 Y HA 0.200 4.750 4.550 0.000 0.000 0.266 107 Y C -0.427 175.126 175.900 -0.578 0.000 1.180 107 Y CA -0.118 57.803 58.100 -0.298 0.000 1.244 107 Y CB 0.186 38.456 38.460 -0.318 0.000 1.125 107 Y HN -0.073 nan 8.280 nan 0.000 0.524 108 Y N -2.233 118.116 120.300 0.081 0.000 2.553 108 Y HA 0.581 5.131 4.550 0.000 0.000 0.347 108 Y C 0.620 176.557 175.900 0.061 0.000 1.019 108 Y CA -1.086 57.053 58.100 0.067 0.000 1.032 108 Y CB 1.563 40.088 38.460 0.109 0.000 1.284 108 Y HN -0.189 nan 8.280 nan 0.000 0.466 109 A N 0.088 123.010 122.820 0.171 0.000 2.197 109 A HA 0.228 4.548 4.320 0.000 0.000 0.210 109 A C -0.258 177.551 177.584 0.376 0.000 1.180 109 A CA 0.415 52.570 52.037 0.197 0.000 0.846 109 A CB -0.282 18.766 19.000 0.080 0.000 0.884 109 A HN 0.860 nan 8.150 nan 0.000 0.487 110 H N -0.811 118.405 119.070 0.243 0.000 2.589 110 H HA 0.446 5.002 4.556 0.000 0.000 0.351 110 H C -0.879 174.612 175.328 0.270 0.000 1.074 110 H CA -1.096 55.046 56.048 0.156 0.000 1.203 110 H CB 1.290 30.980 29.762 -0.119 0.000 1.558 110 H HN 0.613 nan 8.280 nan 0.000 0.522 111 W N 2.029 123.453 121.300 0.206 0.000 2.850 111 W HA 0.764 5.424 4.660 0.000 0.000 0.349 111 W C -1.260 175.127 176.519 -0.220 0.000 1.133 111 W CA -1.307 56.043 57.345 0.008 0.000 1.117 111 W CB 1.573 31.033 29.460 -0.000 0.000 1.442 111 W HN 0.532 nan 8.180 nan 0.000 0.575 112 S N 0.009 115.232 115.700 -0.795 0.000 2.547 112 S HA 0.708 5.178 4.470 0.000 0.000 0.270 112 S C -0.485 173.174 174.600 -1.568 0.000 1.150 112 S CA 0.480 57.630 58.200 -1.751 0.000 0.850 112 S CB 0.918 63.114 63.200 -1.674 0.000 1.118 112 S HN 1.951 nan 8.310 nan 0.000 0.461 113 G N 1.690 109.549 108.800 -1.569 0.000 2.497 113 G HA2 0.118 4.078 3.960 0.000 0.000 0.686 113 G HA3 0.118 4.078 3.960 0.000 0.000 0.686 113 G C -0.874 174.169 174.900 0.239 0.000 1.288 113 G CA -0.365 44.427 45.100 -0.513 0.000 0.899 113 G HN 1.127 nan 8.290 nan 0.000 0.608 114 S N -0.448 115.438 115.700 0.311 0.000 2.562 114 S HA 0.709 5.179 4.470 0.000 0.000 0.275 114 S C 0.534 175.364 174.600 0.384 0.000 1.281 114 S CA -0.322 58.084 58.200 0.343 0.000 1.045 114 S CB 1.112 64.427 63.200 0.193 0.000 0.962 114 S HN 0.609 nan 8.310 nan 0.000 0.503 115 I N 2.722 123.463 120.570 0.286 0.000 2.562 115 I HA 0.416 4.586 4.170 0.000 0.000 0.301 115 I C -0.087 176.080 176.117 0.084 0.000 1.003 115 I CA -0.712 60.692 61.300 0.174 0.000 1.127 115 I CB 1.594 39.705 38.000 0.185 0.000 1.304 115 I HN 0.548 nan 8.210 nan 0.000 0.446 116 K N 6.440 126.866 120.400 0.044 0.000 2.502 116 K HA 0.572 4.892 4.320 0.000 0.000 0.254 116 K C -1.305 175.321 176.600 0.044 0.000 0.947 116 K CA -0.512 55.802 56.287 0.046 0.000 0.834 116 K CB 1.734 34.252 32.500 0.031 0.000 1.112 116 K HN 0.508 nan 8.250 nan 0.000 0.427 117 I N 3.414 124.042 120.570 0.097 0.000 2.291 117 I HA 0.069 4.239 4.170 0.000 0.000 0.292 117 I C -0.298 175.904 176.117 0.141 0.000 1.064 117 I CA -0.514 60.843 61.300 0.095 0.000 1.269 117 I CB 1.310 39.415 38.000 0.174 0.000 1.418 117 I HN 0.596 nan 8.210 nan 0.000 0.485 118 T N 6.674 121.241 114.554 0.022 0.000 2.739 118 T HA 0.307 4.657 4.350 0.000 0.000 0.298 118 T C -0.139 174.539 174.700 -0.036 0.000 0.929 118 T CA -0.285 61.824 62.100 0.015 0.000 1.014 118 T CB -0.295 68.554 68.868 -0.031 0.000 0.914 118 T HN 0.088 nan 8.240 nan 0.000 0.509 119 F N 2.884 122.683 119.950 -0.253 0.000 2.466 119 F HA 0.342 4.869 4.527 0.000 0.000 0.363 119 F C 0.551 176.123 175.800 -0.379 0.000 1.109 119 F CA -0.752 57.057 58.000 -0.318 0.000 1.161 119 F CB 0.434 39.111 39.000 -0.538 0.000 1.117 119 F HN 0.223 nan 8.300 nan 0.000 0.539 120 V N 6.662 126.612 119.914 0.060 0.000 2.398 120 V HA 0.368 4.488 4.120 0.000 0.000 0.286 120 V C -0.885 175.470 176.094 0.436 0.000 1.026 120 V CA -0.883 61.534 62.300 0.195 0.000 0.868 120 V CB 1.013 32.893 31.823 0.095 0.000 0.982 120 V HN 0.480 nan 8.190 nan 0.000 0.443 121 F N 6.924 127.162 119.950 0.479 0.000 2.438 121 F HA 0.342 4.869 4.527 0.000 0.000 0.360 121 F C 0.732 176.663 175.800 0.217 0.000 1.118 121 F CA -0.354 57.869 58.000 0.372 0.000 1.164 121 F CB 0.343 39.551 39.000 0.347 0.000 1.131 121 F HN 0.525 nan 8.300 nan 0.000 0.527 122 C N 5.810 124.928 119.300 -0.302 0.000 2.352 122 C HA 0.470 4.930 4.460 0.000 0.000 0.321 122 C C 1.260 175.981 174.990 -0.449 0.000 1.407 122 C CA -0.517 58.348 59.018 -0.255 0.000 1.783 122 C CB -1.734 25.955 27.740 -0.084 0.000 2.698 122 C HN 0.989 nan 8.230 nan 0.000 0.555 123 G N 0.493 108.647 108.800 -1.077 0.000 2.532 123 G HA2 0.439 4.399 3.960 0.000 0.000 0.291 123 G HA3 0.439 4.399 3.960 0.000 0.000 0.291 123 G C -0.024 174.790 174.900 -0.144 0.000 1.349 123 G CA -0.060 44.617 45.100 -0.705 0.000 1.038 123 G HN 0.445 nan 8.290 nan 0.000 0.518 124 S N -0.917 114.809 115.700 0.043 0.000 2.560 124 S HA 0.320 4.790 4.470 0.000 0.000 0.284 124 S C 1.746 176.449 174.600 0.171 0.000 1.327 124 S CA 0.438 58.698 58.200 0.100 0.000 1.055 124 S CB 0.936 64.195 63.200 0.098 0.000 0.868 124 S HN 1.236 nan 8.310 nan 0.000 0.506 125 A N 4.622 127.519 122.820 0.128 0.000 2.024 125 A HA -0.085 4.235 4.320 0.000 0.000 0.220 125 A C 1.951 179.608 177.584 0.120 0.000 1.164 125 A CA 1.714 53.831 52.037 0.135 0.000 0.643 125 A CB -0.647 18.409 19.000 0.093 0.000 0.806 125 A HN 0.870 nan 8.150 nan 0.000 0.451 126 M N -0.318 119.343 119.600 0.102 0.000 2.558 126 M HA 0.098 4.578 4.480 0.000 0.000 0.255 126 M C 0.476 176.828 176.300 0.087 0.000 1.113 126 M CA 0.549 55.897 55.300 0.080 0.000 1.097 126 M CB -0.577 32.061 32.600 0.063 0.000 1.426 126 M HN 0.190 nan 8.290 nan 0.000 0.488 127 T N -0.040 114.597 114.554 0.137 0.000 2.904 127 T HA 0.398 4.748 4.350 0.000 0.000 0.290 127 T C 0.003 174.743 174.700 0.068 0.000 1.018 127 T CA -0.242 61.947 62.100 0.148 0.000 1.075 127 T CB 1.199 70.239 68.868 0.287 0.000 0.986 127 T HN 0.269 nan 8.240 nan 0.000 0.523 128 T N -0.191 114.352 114.554 -0.020 0.000 2.865 128 T HA 0.777 5.127 4.350 0.000 0.000 0.294 128 T C -0.871 173.689 174.700 -0.233 0.000 1.119 128 T CA -0.071 61.940 62.100 -0.149 0.000 1.007 128 T CB 1.516 70.327 68.868 -0.096 0.000 1.225 128 T HN 0.995 nan 8.240 nan 0.000 0.515 129 G N 1.639 110.239 108.800 -0.333 0.000 2.377 129 G HA2 0.510 4.470 3.960 0.000 0.000 0.297 129 G HA3 0.510 4.470 3.960 0.000 0.000 0.297 129 G C -2.277 172.340 174.900 -0.471 0.000 1.547 129 G CA -0.794 44.072 45.100 -0.390 0.000 0.833 129 G HN 0.724 nan 8.290 nan 0.000 0.583 130 K N 0.085 120.160 120.400 -0.542 0.000 2.443 130 K HA 0.662 4.982 4.320 0.000 0.000 0.252 130 K C -1.606 174.620 176.600 -0.623 0.000 0.933 130 K CA -0.560 55.464 56.287 -0.438 0.000 0.792 130 K CB 2.301 34.655 32.500 -0.243 0.000 1.185 130 K HN 0.301 nan 8.250 nan 0.000 0.425 131 F N 1.850 121.673 119.950 -0.211 0.000 2.551 131 F HA 0.429 4.956 4.527 0.000 0.000 0.316 131 F C -0.285 175.529 175.800 0.022 0.000 1.089 131 F CA -0.975 56.964 58.000 -0.101 0.000 0.915 131 F CB 1.436 40.361 39.000 -0.125 0.000 1.186 131 F HN 0.232 nan 8.300 nan 0.000 0.456 132 L N 4.340 125.710 121.223 0.245 0.000 2.255 132 L HA 0.456 4.796 4.340 0.000 0.000 0.289 132 L C -1.355 175.655 176.870 0.233 0.000 1.046 132 L CA -0.826 54.144 54.840 0.217 0.000 0.816 132 L CB 0.378 42.523 42.059 0.144 0.000 1.197 132 L HN 0.425 nan 8.230 nan 0.000 0.427 133 L N 4.923 126.213 121.223 0.112 0.000 2.268 133 L HA 0.363 4.703 4.340 0.000 0.000 0.289 133 L C 0.262 177.226 176.870 0.155 0.000 1.064 133 L CA 0.575 55.406 54.840 -0.014 0.000 0.824 133 L CB 0.758 42.629 42.059 -0.312 0.000 1.202 133 L HN 0.504 nan 8.230 nan 0.000 0.433 134 S N 3.285 119.125 115.700 0.233 0.000 2.537 134 S HA 0.642 5.113 4.470 0.000 0.000 0.301 134 S C -1.324 173.460 174.600 0.307 0.000 1.092 134 S CA -0.411 57.949 58.200 0.266 0.000 1.048 134 S CB 0.802 64.150 63.200 0.247 0.000 1.053 134 S HN 0.378 nan 8.310 nan 0.000 0.501 135 Y N 3.220 123.609 120.300 0.148 0.000 2.349 135 Y HA 0.639 5.189 4.550 0.000 0.000 0.324 135 Y C -0.557 175.410 175.900 0.112 0.000 1.005 135 Y CA -0.943 57.229 58.100 0.121 0.000 1.240 135 Y CB 0.893 39.414 38.460 0.102 0.000 1.117 135 Y HN 0.785 nan 8.280 nan 0.000 0.463 136 A N 8.929 131.524 122.820 -0.375 0.000 2.252 136 A HA 0.671 4.991 4.320 0.000 0.000 0.309 136 A C -2.711 174.462 177.584 -0.685 0.000 1.285 136 A CA -1.807 50.009 52.037 -0.369 0.000 0.900 136 A CB -0.049 18.956 19.000 0.008 0.000 1.157 136 A HN 0.549 nan 8.150 nan 0.000 0.536 137 P HA 0.231 nan 4.420 nan 0.000 0.270 137 P C -2.398 174.779 177.300 -0.205 0.000 1.223 137 P CA -0.865 61.976 63.100 -0.432 0.000 0.785 137 P CB -0.282 31.262 31.700 -0.260 0.000 0.923 138 P HA 0.136 nan 4.420 nan 0.000 0.275 138 P C 0.994 178.287 177.300 -0.012 0.000 1.270 138 P CA 0.472 63.515 63.100 -0.095 0.000 0.791 138 P CB -0.015 31.601 31.700 -0.141 0.000 1.089 139 G N -1.061 107.767 108.800 0.046 0.000 2.308 139 G HA2 -0.254 3.706 3.960 0.000 0.000 0.221 139 G HA3 -0.254 3.706 3.960 0.000 0.000 0.221 139 G C 1.026 175.961 174.900 0.058 0.000 1.032 139 G CA 0.584 45.707 45.100 0.038 0.000 0.623 139 G HN 0.771 nan 8.290 nan 0.000 0.506 140 A N 0.350 123.217 122.820 0.078 0.000 2.169 140 A HA 0.670 4.990 4.320 0.000 0.000 0.210 140 A C 1.931 179.548 177.584 0.056 0.000 1.168 140 A CA 1.827 53.897 52.037 0.054 0.000 0.813 140 A CB -0.120 18.895 19.000 0.026 0.000 0.861 140 A HN 2.619 nan 8.150 nan 0.000 0.481 141 G N -1.660 107.223 108.800 0.138 0.000 2.662 141 G HA2 0.420 4.380 3.960 0.000 0.000 0.686 141 G HA3 0.420 4.380 3.960 0.000 0.000 0.686 141 G C -0.021 174.641 174.900 -0.397 0.000 1.271 141 G CA -0.434 44.649 45.100 -0.030 0.000 0.816 141 G HN 1.594 nan 8.290 nan 0.000 0.608 142 A N 1.660 123.848 122.820 -1.053 0.000 2.520 142 A HA 0.614 4.934 4.320 0.000 0.000 0.245 142 A C -1.305 176.079 177.584 -0.334 0.000 1.072 142 A CA -0.115 51.244 52.037 -1.130 0.000 0.761 142 A CB -0.231 18.174 19.000 -0.992 0.000 1.004 142 A HN 0.802 nan 8.150 nan 0.000 0.499 143 P HA 0.061 nan 4.420 nan 0.000 0.259 143 P C 0.358 177.747 177.300 0.148 0.000 1.211 143 P CA -0.011 63.104 63.100 0.024 0.000 0.810 143 P CB 0.468 32.220 31.700 0.086 0.000 0.815 144 K N 0.790 121.228 120.400 0.063 0.000 2.217 144 K HA 0.010 4.330 4.320 0.000 0.000 0.202 144 K C 1.144 177.872 176.600 0.214 0.000 1.051 144 K CA 1.050 57.418 56.287 0.136 0.000 0.952 144 K CB -0.144 32.380 32.500 0.040 0.000 0.736 144 K HN 0.576 nan 8.250 nan 0.000 0.453 145 T N -3.505 111.024 114.554 -0.042 0.000 2.916 145 T HA 0.354 4.704 4.350 0.000 0.000 0.292 145 T C 0.914 175.030 174.700 -0.972 0.000 1.055 145 T CA -0.927 61.015 62.100 -0.263 0.000 1.009 145 T CB 2.779 71.543 68.868 -0.173 0.000 1.118 145 T HN -0.025 nan 8.240 nan 0.000 0.497 146 R N 0.807 120.642 120.500 -1.107 0.000 2.117 146 R HA -0.143 4.197 4.340 0.000 0.000 0.243 146 R C 2.219 178.077 176.300 -0.736 0.000 1.143 146 R CA 1.926 57.294 56.100 -1.220 0.000 0.968 146 R CB -0.289 29.698 30.300 -0.522 0.000 0.863 146 R HN 0.795 nan 8.270 nan 0.000 0.444 147 K N 0.113 120.242 120.400 -0.451 0.000 2.032 147 K HA -0.177 4.143 4.320 0.000 0.000 0.209 147 K C 1.390 177.800 176.600 -0.317 0.000 1.048 147 K CA 2.053 58.150 56.287 -0.317 0.000 0.927 147 K CB -0.065 32.311 32.500 -0.207 0.000 0.712 147 K HN 0.177 nan 8.250 nan 0.000 0.441 148 D N 0.325 120.535 120.400 -0.316 0.000 2.123 148 D HA -0.154 4.486 4.640 0.000 0.000 0.196 148 D C 1.774 177.919 176.300 -0.259 0.000 0.992 148 D CA 1.443 55.301 54.000 -0.237 0.000 0.833 148 D CB -0.250 40.444 40.800 -0.176 0.000 0.954 148 D HN 0.371 nan 8.370 nan 0.000 0.455 149 A N 1.126 123.699 122.820 -0.410 0.000 1.933 149 A HA -0.157 4.164 4.320 0.000 0.000 0.218 149 A C 2.159 179.524 177.584 -0.364 0.000 1.175 149 A CA 1.565 53.398 52.037 -0.341 0.000 0.628 149 A CB -0.638 17.997 19.000 -0.608 0.000 0.814 149 A HN 0.249 nan 8.150 nan 0.000 0.444 150 M N -0.290 119.011 119.600 -0.499 0.000 2.108 150 M HA -0.158 4.322 4.480 0.000 0.000 0.261 150 M C 1.833 177.844 176.300 -0.482 0.000 1.066 150 M CA 1.862 56.773 55.300 -0.648 0.000 1.107 150 M CB -0.421 31.901 32.600 -0.463 0.000 1.356 150 M HN 0.400 nan 8.290 nan 0.000 0.406 151 L N 0.372 121.441 121.223 -0.256 0.000 2.187 151 L HA -0.079 4.261 4.340 0.000 0.000 0.213 151 L C 1.653 178.491 176.870 -0.054 0.000 1.100 151 L CA 0.731 55.497 54.840 -0.123 0.000 0.765 151 L CB -1.170 40.824 42.059 -0.109 0.000 0.904 151 L HN 0.423 nan 8.230 nan 0.000 0.437 152 G N -1.271 107.492 108.800 -0.063 0.000 2.525 152 G HA2 0.238 4.198 3.960 0.000 0.000 0.287 152 G HA3 0.238 4.198 3.960 0.000 0.000 0.287 152 G C -0.442 174.543 174.900 0.142 0.000 1.350 152 G CA -0.431 44.669 45.100 -0.001 0.000 1.039 152 G HN -0.070 nan 8.290 nan 0.000 0.513 153 T N 1.524 116.160 114.554 0.138 0.000 2.793 153 T HA 0.331 4.681 4.350 0.000 0.000 0.289 153 T C -0.067 174.805 174.700 0.287 0.000 0.956 153 T CA 0.541 62.770 62.100 0.215 0.000 1.177 153 T CB -0.410 68.621 68.868 0.272 0.000 0.897 153 T HN 0.695 nan 8.240 nan 0.000 0.533 154 H N 0.309 119.425 119.070 0.077 0.000 3.046 154 H HA 0.623 5.179 4.556 0.000 0.000 0.361 154 H C -1.791 173.564 175.328 0.046 0.000 1.235 154 H CA -1.123 54.965 56.048 0.066 0.000 1.146 154 H CB 0.606 30.392 29.762 0.040 0.000 1.859 154 H HN 0.280 nan 8.280 nan 0.000 0.548 155 V N 1.949 121.899 119.914 0.060 0.000 2.495 155 V HA 0.257 4.377 4.120 0.000 0.000 0.298 155 V C 0.045 176.197 176.094 0.097 0.000 1.031 155 V CA -0.952 61.350 62.300 0.004 0.000 0.871 155 V CB 1.822 33.640 31.823 -0.008 0.000 0.988 155 V HN 0.588 nan 8.190 nan 0.000 0.432 156 V N 4.269 124.241 119.914 0.097 0.000 2.334 156 V HA 0.225 4.345 4.120 0.000 0.000 0.267 156 V C -0.515 175.688 176.094 0.181 0.000 1.040 156 V CA -0.444 61.940 62.300 0.140 0.000 0.866 156 V CB 0.878 32.764 31.823 0.104 0.000 1.019 156 V HN 0.897 nan 8.190 nan 0.000 0.468 157 W N 6.199 127.498 121.300 -0.002 0.000 2.388 157 W HA 0.408 5.068 4.660 0.000 0.000 0.308 157 W C -0.088 176.446 176.519 0.025 0.000 1.263 157 W CA -1.351 55.996 57.345 0.003 0.000 1.286 157 W CB 0.702 30.148 29.460 -0.022 0.000 1.294 157 W HN 0.647 nan 8.180 nan 0.000 0.493 158 D N 5.511 126.010 120.400 0.165 0.000 2.359 158 D HA 0.177 4.817 4.640 0.000 0.000 0.230 158 D C -0.771 175.437 176.300 -0.154 0.000 1.118 158 D CA -0.281 53.671 54.000 -0.080 0.000 0.844 158 D CB 1.277 42.075 40.800 -0.003 0.000 1.059 158 D HN 0.168 nan 8.370 nan 0.000 0.493 159 V N 4.032 123.632 119.914 -0.523 0.000 2.715 159 V HA 0.716 4.836 4.120 0.000 0.000 0.299 159 V C 0.762 176.783 176.094 -0.121 0.000 1.054 159 V CA 1.036 63.106 62.300 -0.383 0.000 1.077 159 V CB 0.511 31.825 31.823 -0.849 0.000 0.972 159 V HN 0.783 nan 8.190 nan 0.000 0.484 160 G N 3.756 112.585 108.800 0.048 0.000 2.500 160 G HA2 0.255 4.215 3.960 0.000 0.000 0.299 160 G HA3 0.255 4.215 3.960 0.000 0.000 0.299 160 G C -0.129 174.844 174.900 0.122 0.000 1.242 160 G CA -0.125 45.013 45.100 0.063 0.000 0.859 160 G HN 0.922 nan 8.290 nan 0.000 0.481 161 L N 0.043 121.326 121.223 0.100 0.000 2.043 161 L HA 0.086 4.426 4.340 0.000 0.000 0.212 161 L C 1.135 178.078 176.870 0.122 0.000 1.075 161 L CA 1.825 56.727 54.840 0.103 0.000 0.752 161 L CB -0.507 41.597 42.059 0.075 0.000 0.891 161 L HN 0.388 nan 8.230 nan 0.000 0.432 162 Q N 0.256 120.133 119.800 0.129 0.000 2.348 162 Q HA 0.081 4.421 4.340 0.000 0.000 0.251 162 Q C 1.700 177.826 176.000 0.209 0.000 1.113 162 Q CA 0.698 56.582 55.803 0.135 0.000 0.902 162 Q CB 0.606 29.411 28.738 0.112 0.000 1.333 162 Q HN 0.583 nan 8.270 nan 0.000 0.457 163 S N 1.567 117.390 115.700 0.204 0.000 2.392 163 S HA -0.138 4.333 4.470 0.000 0.000 0.232 163 S C 0.774 175.593 174.600 0.365 0.000 1.041 163 S CA 1.105 59.478 58.200 0.289 0.000 1.026 163 S CB 0.015 63.343 63.200 0.213 0.000 0.845 163 S HN 0.519 nan 8.310 nan 0.000 0.465 164 S N -0.374 115.427 115.700 0.169 0.000 2.521 164 S HA 0.671 5.141 4.470 0.000 0.000 0.295 164 S C -0.777 173.686 174.600 -0.228 0.000 1.098 164 S CA -0.888 57.289 58.200 -0.039 0.000 0.999 164 S CB 1.335 64.517 63.200 -0.031 0.000 1.034 164 S HN 0.526 nan 8.310 nan 0.000 0.483 165 C N 2.772 121.677 119.300 -0.658 0.000 2.417 165 C HA 0.806 5.266 4.460 0.000 0.000 0.324 165 C C 0.002 174.787 174.990 -0.340 0.000 1.240 165 C CA -0.363 58.306 59.018 -0.582 0.000 1.632 165 C CB 0.528 27.649 27.740 -1.032 0.000 2.241 165 C HN 0.922 nan 8.230 nan 0.000 0.499 166 V N 7.968 127.794 119.914 -0.147 0.000 2.398 166 V HA 0.548 4.668 4.120 0.000 0.000 0.286 166 V C -0.480 175.617 176.094 0.005 0.000 1.026 166 V CA -0.503 61.782 62.300 -0.025 0.000 0.868 166 V CB 1.396 33.214 31.823 -0.009 0.000 0.982 166 V HN 0.872 nan 8.190 nan 0.000 0.443 167 L N 8.510 129.791 121.223 0.098 0.000 2.295 167 L HA 0.439 4.779 4.340 0.000 0.000 0.288 167 L C -0.036 176.897 176.870 0.105 0.000 1.079 167 L CA 0.368 55.272 54.840 0.106 0.000 0.830 167 L CB 0.282 42.468 42.059 0.211 0.000 1.200 167 L HN 0.855 nan 8.230 nan 0.000 0.438 168 C N 7.197 126.534 119.300 0.061 0.000 2.349 168 C HA 0.415 4.875 4.460 0.000 0.000 0.348 168 C C 0.514 175.522 174.990 0.030 0.000 1.223 168 C CA -0.916 58.131 59.018 0.048 0.000 1.746 168 C CB -1.465 26.298 27.740 0.038 0.000 2.360 168 C HN 0.719 nan 8.230 nan 0.000 0.533 169 I N 9.688 130.251 120.570 -0.011 0.000 2.322 169 I HA 0.253 4.423 4.170 0.000 0.000 0.292 169 I C -1.810 174.247 176.117 -0.100 0.000 1.060 169 I CA -1.433 59.764 61.300 -0.172 0.000 1.309 169 I CB 0.841 38.660 38.000 -0.301 0.000 1.415 169 I HN 0.471 nan 8.210 nan 0.000 0.492 170 P HA -0.077 nan 4.420 nan 0.000 0.275 170 P C -0.566 176.791 177.300 0.094 0.000 1.227 170 P CA -0.378 62.755 63.100 0.055 0.000 0.781 170 P CB 0.565 32.314 31.700 0.082 0.000 0.906 171 W N 5.973 127.246 121.300 -0.045 0.000 2.659 171 W HA 0.230 4.890 4.660 0.000 0.000 0.342 171 W C -1.339 175.129 176.519 -0.085 0.000 1.287 171 W CA -0.006 57.283 57.345 -0.094 0.000 1.460 171 W CB -0.164 29.195 29.460 -0.169 0.000 1.503 171 W HN 0.266 nan 8.180 nan 0.000 0.483 172 I N 6.444 126.784 120.570 -0.385 0.000 2.390 172 I HA 0.142 4.312 4.170 0.000 0.000 0.283 172 I C 0.039 175.792 176.117 -0.607 0.000 1.016 172 I CA -0.147 60.947 61.300 -0.343 0.000 1.151 172 I CB 1.330 39.277 38.000 -0.087 0.000 1.293 172 I HN 0.168 nan 8.210 nan 0.000 0.458 173 S N 4.224 119.515 115.700 -0.682 0.000 2.556 173 S HA 0.260 4.730 4.470 0.000 0.000 0.271 173 S C 0.577 174.961 174.600 -0.359 0.000 1.135 173 S CA -0.694 57.113 58.200 -0.655 0.000 0.858 173 S CB 1.891 64.462 63.200 -1.048 0.000 1.114 173 S HN 0.716 nan 8.310 nan 0.000 0.468 174 Q N 1.445 121.067 119.800 -0.297 0.000 2.050 174 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 174 Q C 0.846 176.767 176.000 -0.131 0.000 0.980 174 Q CA 1.639 57.330 55.803 -0.187 0.000 0.840 174 Q CB -1.063 27.561 28.738 -0.189 0.000 0.898 174 Q HN 0.739 nan 8.270 nan 0.000 0.424 175 T N -2.372 112.100 114.554 -0.138 0.000 2.934 175 T HA 0.257 4.607 4.350 0.000 0.000 0.283 175 T C 0.129 174.858 174.700 0.048 0.000 1.005 175 T CA -0.516 61.577 62.100 -0.013 0.000 1.041 175 T CB 1.164 70.028 68.868 -0.007 0.000 1.042 175 T HN 0.177 nan 8.240 nan 0.000 0.505 176 H N -0.255 118.822 119.070 0.011 0.000 2.491 176 H HA 0.207 4.763 4.556 0.000 0.000 0.290 176 H C -0.565 174.468 175.328 -0.491 0.000 1.050 176 H CA 1.340 57.297 56.048 -0.152 0.000 1.309 176 H CB -0.094 29.568 29.762 -0.166 0.000 1.392 176 H HN 0.551 nan 8.280 nan 0.000 0.554 177 Y N -0.930 119.354 120.300 -0.026 0.000 2.504 177 Y HA 0.421 4.971 4.550 0.000 0.000 0.344 177 Y C -0.052 175.704 175.900 -0.239 0.000 1.023 177 Y CA -1.112 56.843 58.100 -0.241 0.000 1.020 177 Y CB 1.609 39.870 38.460 -0.333 0.000 1.282 177 Y HN -0.204 nan 8.280 nan 0.000 0.454 178 R N 1.122 121.522 120.500 -0.166 0.000 2.758 178 R HA 0.566 4.906 4.340 0.000 0.000 0.265 178 R C -1.301 174.978 176.300 -0.035 0.000 1.016 178 R CA -1.013 54.969 56.100 -0.198 0.000 1.040 178 R CB 1.198 31.340 30.300 -0.264 0.000 1.152 178 R HN 0.464 nan 8.270 nan 0.000 0.503 179 F N 0.069 120.171 119.950 0.254 0.000 2.418 179 F HA 0.025 4.552 4.527 0.000 0.000 0.341 179 F C 1.596 177.718 175.800 0.537 0.000 1.120 179 F CA -0.173 58.054 58.000 0.379 0.000 1.232 179 F CB 0.721 39.890 39.000 0.281 0.000 1.175 179 F HN 0.217 nan 8.300 nan 0.000 0.569 180 V N 0.541 120.861 119.914 0.676 0.000 2.427 180 V HA -0.181 3.939 4.120 0.000 0.000 0.248 180 V C 1.049 177.319 176.094 0.292 0.000 1.051 180 V CA 1.275 63.836 62.300 0.435 0.000 1.048 180 V CB -0.580 31.426 31.823 0.304 0.000 0.666 180 V HN 0.742 nan 8.190 nan 0.000 0.456 181 E N 1.350 121.721 120.200 0.285 0.000 2.392 181 E HA -0.010 4.340 4.350 0.000 0.000 0.264 181 E C 0.245 176.960 176.600 0.192 0.000 1.024 181 E CA -0.338 56.165 56.400 0.171 0.000 0.903 181 E CB 0.391 30.144 29.700 0.089 0.000 0.963 181 E HN 0.291 nan 8.360 nan 0.000 0.432 182 K N 3.357 123.839 120.400 0.137 0.000 2.436 182 K HA -0.042 4.278 4.320 0.000 0.000 0.282 182 K C -0.901 175.767 176.600 0.112 0.000 1.044 182 K CA 0.287 56.659 56.287 0.142 0.000 1.028 182 K CB 0.404 32.971 32.500 0.112 0.000 0.919 182 K HN 0.406 nan 8.250 nan 0.000 0.474 183 D N 5.697 126.190 120.400 0.156 0.000 2.863 183 D HA 0.199 4.839 4.640 0.000 0.000 0.245 183 D C -1.943 174.454 176.300 0.162 0.000 1.211 183 D CA -2.193 51.885 54.000 0.130 0.000 0.888 183 D CB 1.995 42.887 40.800 0.154 0.000 1.483 183 D HN 0.221 nan 8.370 nan 0.000 0.533 184 P HA -0.190 nan 4.420 nan 0.000 0.216 184 P C 1.344 178.749 177.300 0.176 0.000 1.153 184 P CA 1.004 64.186 63.100 0.137 0.000 0.858 184 P CB 0.056 31.827 31.700 0.119 0.000 0.789 185 Y N 1.576 121.930 120.300 0.089 0.000 2.200 185 Y HA -0.119 4.431 4.550 0.000 0.000 0.290 185 Y C 1.570 177.528 175.900 0.095 0.000 1.137 185 Y CA 2.025 60.179 58.100 0.091 0.000 1.163 185 Y CB -1.125 37.407 38.460 0.120 0.000 0.988 185 Y HN -0.001 nan 8.280 nan 0.000 0.518 186 T N -0.726 113.907 114.554 0.132 0.000 3.284 186 T HA 0.104 4.454 4.350 0.000 0.000 0.249 186 T C 0.202 174.920 174.700 0.030 0.000 0.944 186 T CA -0.533 61.574 62.100 0.011 0.000 0.919 186 T CB -1.051 67.953 68.868 0.226 0.000 1.089 186 T HN 0.200 nan 8.240 nan 0.000 0.576 187 N N 1.389 120.079 118.700 -0.017 0.000 2.492 187 N HA 0.204 4.944 4.740 0.000 0.000 0.262 187 N C 0.706 176.165 175.510 -0.086 0.000 1.202 187 N CA 0.216 53.254 53.050 -0.021 0.000 0.926 187 N CB 1.085 39.550 38.487 -0.037 0.000 1.078 187 N HN 0.493 nan 8.380 nan 0.000 0.454 188 A N 2.416 125.212 122.820 -0.041 0.000 2.465 188 A HA 0.452 4.772 4.320 0.000 0.000 0.255 188 A C 0.947 178.496 177.584 -0.058 0.000 1.274 188 A CA 0.544 52.564 52.037 -0.028 0.000 0.920 188 A CB -0.569 18.539 19.000 0.179 0.000 1.033 188 A HN 1.026 nan 8.150 nan 0.000 0.516 189 G N -0.818 107.768 108.800 -0.356 0.000 2.660 189 G HA2 -0.047 3.914 3.960 0.000 0.000 0.215 189 G HA3 -0.047 3.914 3.960 0.000 0.000 0.215 189 G C -0.579 173.834 174.900 -0.811 0.000 1.345 189 G CA -0.295 44.400 45.100 -0.676 0.000 0.877 189 G HN 0.650 nan 8.290 nan 0.000 0.549 190 F N -0.796 119.167 119.950 0.021 0.000 2.518 190 F HA 0.604 5.131 4.527 0.000 0.000 0.323 190 F C 0.484 176.317 175.800 0.054 0.000 1.129 190 F CA -0.783 57.238 58.000 0.036 0.000 0.920 190 F CB 2.212 41.227 39.000 0.025 0.000 1.160 190 F HN 0.540 nan 8.300 nan 0.000 0.440 191 V N 3.725 123.679 119.914 0.067 0.000 2.370 191 V HA 0.789 4.909 4.120 0.000 0.000 0.279 191 V C -0.421 175.648 176.094 -0.042 0.000 1.029 191 V CA 0.076 62.396 62.300 0.034 0.000 0.870 191 V CB 1.106 32.889 31.823 -0.067 0.000 0.984 191 V HN 0.923 nan 8.190 nan 0.000 0.451 192 T N 3.513 118.142 114.554 0.124 0.000 2.916 192 T HA 0.626 4.976 4.350 0.000 0.000 0.292 192 T C -0.621 173.972 174.700 -0.178 0.000 1.055 192 T CA -0.703 61.395 62.100 -0.002 0.000 1.009 192 T CB 1.429 70.393 68.868 0.161 0.000 1.118 192 T HN 0.917 nan 8.240 nan 0.000 0.497 193 C N 2.524 121.370 119.300 -0.757 0.000 2.498 193 C HA 0.907 5.367 4.460 0.000 0.000 0.316 193 C C -1.869 172.739 174.990 -0.637 0.000 1.209 193 C CA -0.631 58.015 59.018 -0.620 0.000 1.518 193 C CB -0.185 26.952 27.740 -1.005 0.000 2.147 193 C HN 0.918 nan 8.230 nan 0.000 0.483 194 W N 3.166 124.468 121.300 0.004 0.000 3.032 194 W HA 0.483 5.143 4.660 0.000 0.000 0.335 194 W C -1.156 175.464 176.519 0.169 0.000 1.154 194 W CA -0.682 56.727 57.345 0.107 0.000 1.204 194 W CB 0.434 29.923 29.460 0.048 0.000 1.416 194 W HN 0.555 nan 8.180 nan 0.000 0.521 195 Y N 2.332 122.773 120.300 0.235 0.000 2.587 195 Y HA 0.022 4.572 4.550 0.000 0.000 0.344 195 Y C 1.740 177.568 175.900 -0.119 0.000 1.061 195 Y CA 0.249 58.260 58.100 -0.147 0.000 1.370 195 Y CB 0.572 38.936 38.460 -0.160 0.000 1.163 195 Y HN 0.487 nan 8.280 nan 0.000 0.527 196 Q N 2.192 121.925 119.800 -0.112 0.000 2.123 196 Q HA -0.090 4.250 4.340 0.000 0.000 0.199 196 Q C 1.288 177.238 176.000 -0.083 0.000 0.966 196 Q CA 2.171 57.940 55.803 -0.057 0.000 0.845 196 Q CB 0.257 28.960 28.738 -0.058 0.000 0.907 196 Q HN 0.834 nan 8.270 nan 0.000 0.439 197 T N -4.581 109.881 114.554 -0.154 0.000 3.463 197 T HA 0.487 4.837 4.350 0.000 0.000 0.203 197 T C 0.266 174.908 174.700 -0.097 0.000 0.955 197 T CA 0.147 62.177 62.100 -0.117 0.000 1.230 197 T CB 0.181 68.970 68.868 -0.132 0.000 1.392 197 T HN 0.095 nan 8.240 nan 0.000 0.361 198 S N -1.101 114.519 115.700 -0.134 0.000 2.686 198 S HA 0.453 4.923 4.470 0.000 0.000 0.273 198 S C -2.109 172.453 174.600 -0.064 0.000 1.060 198 S CA -0.692 57.497 58.200 -0.018 0.000 0.845 198 S CB 1.220 64.385 63.200 -0.058 0.000 1.086 198 S HN 0.545 nan 8.310 nan 0.000 0.461 199 V N 3.053 123.021 119.914 0.091 0.000 2.432 199 V HA 0.499 4.619 4.120 0.000 0.000 0.271 199 V C -0.148 175.972 176.094 0.043 0.000 1.046 199 V CA -0.158 62.189 62.300 0.079 0.000 0.945 199 V CB 0.842 32.828 31.823 0.271 0.000 0.992 199 V HN 0.614 nan 8.190 nan 0.000 0.471 200 V N 4.469 124.384 119.914 0.003 0.000 2.628 200 V HA 0.670 4.790 4.120 0.000 0.000 0.306 200 V C 0.056 176.167 176.094 0.027 0.000 1.045 200 V CA -0.278 62.026 62.300 0.006 0.000 0.905 200 V CB 2.150 33.960 31.823 -0.021 0.000 0.997 200 V HN 0.869 nan 8.190 nan 0.000 0.436 201 S N 2.870 118.589 115.700 0.032 0.000 2.632 201 S HA 0.765 5.235 4.470 0.000 0.000 0.289 201 S C -2.558 172.059 174.600 0.029 0.000 1.115 201 S CA -0.825 57.401 58.200 0.043 0.000 0.889 201 S CB 2.178 65.413 63.200 0.059 0.000 1.116 201 S HN 0.728 nan 8.310 nan 0.000 0.486 202 P HA 0.459 nan 4.420 nan 0.000 0.279 202 P C 0.696 178.010 177.300 0.023 0.000 1.282 202 P CA -0.500 62.614 63.100 0.024 0.000 0.788 202 P CB 0.043 31.758 31.700 0.025 0.000 1.139 203 A N 0.129 122.960 122.820 0.018 0.000 1.836 203 A HA -0.141 4.179 4.320 0.000 0.000 0.215 203 A C 1.550 179.146 177.584 0.019 0.000 1.214 203 A CA 1.826 53.873 52.037 0.017 0.000 0.636 203 A CB -1.632 17.376 19.000 0.014 0.000 0.847 203 A HN 0.515 nan 8.150 nan 0.000 0.451 204 S N 1.064 116.776 115.700 0.020 0.000 4.120 204 S HA 0.308 4.778 4.470 0.000 0.000 0.196 204 S C -0.160 174.456 174.600 0.027 0.000 1.447 204 S CA -0.235 57.978 58.200 0.022 0.000 0.939 204 S CB -1.022 62.190 63.200 0.019 0.000 1.496 204 S HN 0.546 nan 8.310 nan 0.000 0.460 205 N N 0.797 119.515 118.700 0.031 0.000 2.292 205 N HA 0.247 4.987 4.740 0.000 0.000 0.303 205 N C -0.815 174.719 175.510 0.039 0.000 1.140 205 N CA -0.672 52.401 53.050 0.039 0.000 0.788 205 N CB 0.733 39.248 38.487 0.047 0.000 1.361 205 N HN 0.086 nan 8.380 nan 0.000 0.489 206 Q N 1.731 121.557 119.800 0.044 0.000 2.332 206 Q HA 0.147 4.488 4.340 0.000 0.000 0.263 206 Q C -1.560 174.465 176.000 0.042 0.000 0.979 206 Q CA -1.266 54.562 55.803 0.041 0.000 0.885 206 Q CB 0.953 29.717 28.738 0.044 0.000 1.218 206 Q HN 0.576 nan 8.270 nan 0.000 0.405 207 P HA -0.056 nan 4.420 nan 0.000 0.217 207 P C -0.283 177.033 177.300 0.026 0.000 1.154 207 P CA 1.237 64.355 63.100 0.031 0.000 0.841 207 P CB 0.477 32.190 31.700 0.021 0.000 0.788 208 K N -0.030 120.369 120.400 -0.002 0.000 2.156 208 K HA 0.422 4.742 4.320 0.000 0.000 0.271 208 K C 0.090 176.619 176.600 -0.118 0.000 0.995 208 K CA -0.536 55.712 56.287 -0.066 0.000 0.890 208 K CB 1.225 33.668 32.500 -0.095 0.000 1.073 208 K HN 0.223 nan 8.250 nan 0.000 0.454 209 C N 0.191 119.365 119.300 -0.209 0.000 3.307 209 C HA 0.694 5.154 4.460 0.000 0.000 0.350 209 C C -1.375 173.315 174.990 -0.500 0.000 1.549 209 C CA -1.114 57.769 59.018 -0.226 0.000 1.396 209 C CB 0.299 27.993 27.740 -0.076 0.000 1.970 209 C HN 0.765 nan 8.230 nan 0.000 0.441 210 Y N 1.004 121.221 120.300 -0.138 0.000 2.477 210 Y HA 0.698 5.248 4.550 0.000 0.000 0.347 210 Y C 0.291 176.101 175.900 -0.150 0.000 0.981 210 Y CA -0.825 57.221 58.100 -0.091 0.000 1.033 210 Y CB 1.607 40.033 38.460 -0.056 0.000 1.245 210 Y HN 0.911 nan 8.280 nan 0.000 0.455 211 M N 2.612 122.305 119.600 0.155 0.000 2.654 211 M HA 0.817 5.297 4.480 0.000 0.000 0.310 211 M C -1.164 175.234 176.300 0.163 0.000 1.211 211 M CA -0.762 54.657 55.300 0.198 0.000 0.947 211 M CB 2.922 35.705 32.600 0.305 0.000 1.647 211 M HN 0.767 nan 8.290 nan 0.000 0.481 212 M N 1.375 121.050 119.600 0.127 0.000 2.501 212 M HA 0.609 5.089 4.480 0.000 0.000 0.293 212 M C -2.264 173.999 176.300 -0.061 0.000 1.192 212 M CA -0.366 54.952 55.300 0.030 0.000 0.886 212 M CB 2.407 35.019 32.600 0.020 0.000 1.710 212 M HN 0.977 nan 8.290 nan 0.000 0.457 213 C N 5.394 124.603 119.300 -0.152 0.000 2.322 213 C HA 0.648 5.108 4.460 0.000 0.000 0.324 213 C C -0.255 174.620 174.990 -0.192 0.000 1.249 213 C CA -1.027 57.824 59.018 -0.278 0.000 1.453 213 C CB 1.102 28.549 27.740 -0.489 0.000 2.145 213 C HN 0.795 nan 8.230 nan 0.000 0.466 214 M N 3.181 122.688 119.600 -0.156 0.000 2.274 214 M HA 0.572 5.052 4.480 0.000 0.000 0.344 214 M C -0.234 176.009 176.300 -0.096 0.000 1.161 214 M CA -0.355 54.880 55.300 -0.109 0.000 1.126 214 M CB 1.004 33.555 32.600 -0.082 0.000 1.522 214 M HN 0.434 nan 8.290 nan 0.000 0.461 215 V N 2.623 122.489 119.914 -0.080 0.000 2.760 215 V HA 0.861 4.981 4.120 0.000 0.000 0.309 215 V C -0.892 175.154 176.094 -0.080 0.000 1.077 215 V CA -0.108 62.153 62.300 -0.064 0.000 0.910 215 V CB 2.199 33.989 31.823 -0.055 0.000 1.008 215 V HN 1.127 nan 8.190 nan 0.000 0.424 216 S N 4.592 120.242 115.700 -0.084 0.000 2.615 216 S HA 0.890 5.360 4.470 0.000 0.000 0.269 216 S C -0.572 173.926 174.600 -0.170 0.000 1.161 216 S CA -0.300 57.822 58.200 -0.130 0.000 0.817 216 S CB 1.546 64.686 63.200 -0.101 0.000 1.131 216 S HN 1.839 nan 8.310 nan 0.000 0.467 217 A N 0.589 123.237 122.820 -0.287 0.000 2.328 217 A HA 0.613 4.933 4.320 0.000 0.000 0.284 217 A C 0.407 177.926 177.584 -0.108 0.000 1.160 217 A CA -0.609 51.207 52.037 -0.369 0.000 0.818 217 A CB -0.697 17.762 19.000 -0.902 0.000 1.087 217 A HN 0.995 nan 8.150 nan 0.000 0.504 218 C N 1.693 121.016 119.300 0.038 0.000 2.580 218 C HA 0.129 4.589 4.460 0.000 0.000 0.371 218 C C 2.198 177.238 174.990 0.083 0.000 1.308 218 C CA -0.157 58.899 59.018 0.064 0.000 2.428 218 C CB 0.066 27.859 27.740 0.089 0.000 2.529 218 C HN 1.001 nan 8.230 nan 0.000 0.657 219 N N 1.348 120.079 118.700 0.051 0.000 2.659 219 N HA -0.184 4.556 4.740 0.000 0.000 0.194 219 N C 0.386 175.923 175.510 0.043 0.000 1.140 219 N CA 1.270 54.346 53.050 0.043 0.000 0.936 219 N CB -0.386 38.114 38.487 0.023 0.000 0.970 219 N HN 0.867 nan 8.380 nan 0.000 0.449 220 D N -0.822 119.612 120.400 0.057 0.000 2.398 220 D HA 0.000 4.640 4.640 0.000 0.000 0.210 220 D C -0.084 176.199 176.300 -0.028 0.000 1.094 220 D CA -0.661 53.335 54.000 -0.007 0.000 0.839 220 D CB -0.568 40.209 40.800 -0.037 0.000 0.963 220 D HN 0.118 nan 8.370 nan 0.000 0.506 221 F N 2.435 122.338 119.950 -0.079 0.000 2.418 221 F HA 0.380 4.907 4.527 0.000 0.000 0.341 221 F C 0.565 176.321 175.800 -0.074 0.000 1.120 221 F CA 0.191 58.151 58.000 -0.066 0.000 1.232 221 F CB 1.094 40.100 39.000 0.010 0.000 1.175 221 F HN -0.010 nan 8.300 nan 0.000 0.569 222 S N 3.131 118.768 115.700 -0.105 0.000 2.587 222 S HA 0.770 5.240 4.470 0.000 0.000 0.269 222 S C -1.312 173.278 174.600 -0.017 0.000 1.154 222 S CA -0.693 57.509 58.200 0.004 0.000 0.824 222 S CB 1.263 64.448 63.200 -0.025 0.000 1.118 222 S HN 0.967 nan 8.310 nan 0.000 0.462 223 V N -1.241 118.643 119.914 -0.050 0.000 2.925 223 V HA 0.872 4.992 4.120 0.000 0.000 0.311 223 V C -0.703 175.292 176.094 -0.166 0.000 1.104 223 V CA -0.968 61.251 62.300 -0.135 0.000 0.954 223 V CB 1.621 33.144 31.823 -0.501 0.000 1.022 223 V HN 1.136 nan 8.190 nan 0.000 0.427 224 R N 2.126 122.624 120.500 -0.003 0.000 2.855 224 R HA 0.750 5.090 4.340 0.000 0.000 0.266 224 R C -0.868 175.466 176.300 0.056 0.000 1.034 224 R CA -1.365 54.738 56.100 0.006 0.000 0.944 224 R CB 1.434 31.620 30.300 -0.189 0.000 1.219 224 R HN 0.920 nan 8.270 nan 0.000 0.474 225 M N 1.872 121.440 119.600 -0.053 0.000 3.616 225 M HA -0.168 4.312 4.480 0.000 0.000 0.163 225 M C -1.567 174.712 176.300 -0.036 0.000 1.444 225 M CA 0.112 55.331 55.300 -0.135 0.000 0.961 225 M CB -0.710 31.617 32.600 -0.455 0.000 1.306 225 M HN 0.498 nan 8.290 nan 0.000 0.505 226 L N 5.033 126.240 121.223 -0.026 0.000 2.540 226 L HA 0.393 4.733 4.340 0.000 0.000 0.276 226 L C 0.799 177.572 176.870 -0.163 0.000 1.212 226 L CA 1.318 56.036 54.840 -0.203 0.000 0.893 226 L CB 0.177 42.145 42.059 -0.152 0.000 1.138 226 L HN 0.746 nan 8.230 nan 0.000 0.491 227 R N 2.316 122.702 120.500 -0.190 0.000 2.764 227 R HA 0.527 4.867 4.340 0.000 0.000 0.270 227 R C -1.205 175.044 176.300 -0.086 0.000 1.014 227 R CA -1.024 55.009 56.100 -0.112 0.000 0.904 227 R CB 0.886 31.129 30.300 -0.095 0.000 1.236 227 R HN 0.399 nan 8.270 nan 0.000 0.466 228 D N 1.054 121.409 120.400 -0.073 0.000 2.382 228 D HA 0.057 4.697 4.640 0.000 0.000 0.245 228 D C -0.465 175.685 176.300 -0.251 0.000 1.120 228 D CA 0.487 54.440 54.000 -0.078 0.000 0.890 228 D CB 1.793 42.565 40.800 -0.046 0.000 1.201 228 D HN 0.394 nan 8.370 nan 0.000 0.433 229 T N 1.246 115.515 114.554 -0.475 0.000 2.913 229 T HA 0.070 4.420 4.350 0.000 0.000 0.297 229 T C 1.299 175.801 174.700 -0.331 0.000 1.029 229 T CA -0.238 61.487 62.100 -0.625 0.000 1.104 229 T CB 0.626 68.880 68.868 -1.023 0.000 0.964 229 T HN 0.230 nan 8.240 nan 0.000 0.532 230 K N 2.898 123.114 120.400 -0.307 0.000 2.365 230 K HA 0.024 4.344 4.320 0.000 0.000 0.199 230 K C 1.276 177.939 176.600 0.105 0.000 1.045 230 K CA 0.725 56.963 56.287 -0.081 0.000 0.962 230 K CB -0.040 32.446 32.500 -0.024 0.000 0.759 230 K HN 0.546 nan 8.250 nan 0.000 0.469 231 F N 0.710 120.591 119.950 -0.117 0.000 2.664 231 F HA 0.029 4.556 4.527 0.000 0.000 0.297 231 F C 0.719 176.492 175.800 -0.046 0.000 1.164 231 F CA 0.133 58.084 58.000 -0.081 0.000 1.472 231 F CB -0.530 38.414 39.000 -0.093 0.000 1.108 231 F HN -0.057 nan 8.300 nan 0.000 0.596 232 I N -0.126 120.525 120.570 0.134 0.000 2.692 232 I HA 0.349 4.519 4.170 0.000 0.000 0.293 232 I C -0.786 175.376 176.117 0.076 0.000 1.200 232 I CA -0.804 60.558 61.300 0.103 0.000 1.036 232 I CB 1.888 39.959 38.000 0.119 0.000 1.258 232 I HN 0.176 nan 8.210 nan 0.000 0.421 233 E N 6.047 126.296 120.200 0.081 0.000 2.430 233 E HA 0.644 4.994 4.350 0.000 0.000 0.279 233 E C -2.044 174.598 176.600 0.071 0.000 1.003 233 E CA -1.017 55.415 56.400 0.054 0.000 0.801 233 E CB 2.093 31.807 29.700 0.024 0.000 1.313 233 E HN 0.541 nan 8.360 nan 0.000 0.459 234 Q N -0.095 119.699 119.800 -0.010 0.000 2.418 234 Q HA 0.404 4.744 4.340 0.000 0.000 0.282 234 Q C -0.483 175.430 176.000 -0.145 0.000 1.044 234 Q CA -0.530 55.223 55.803 -0.083 0.000 0.813 234 Q CB 1.942 30.516 28.738 -0.274 0.000 1.428 234 Q HN 0.705 nan 8.270 nan 0.000 0.402 235 T N -1.632 112.836 114.554 -0.142 0.000 2.983 235 T HA 0.139 4.489 4.350 0.000 0.000 0.250 235 T C 0.957 175.534 174.700 -0.206 0.000 1.037 235 T CA 0.969 62.987 62.100 -0.137 0.000 1.142 235 T CB -0.110 68.711 68.868 -0.078 0.000 0.876 235 T HN 0.701 nan 8.240 nan 0.000 0.455 236 S N -0.188 115.358 115.700 -0.256 0.000 2.704 236 S HA 0.717 5.187 4.470 0.000 0.000 0.296 236 S C -0.794 173.522 174.600 -0.473 0.000 1.138 236 S CA -1.144 56.877 58.200 -0.297 0.000 0.875 236 S CB 0.622 63.751 63.200 -0.119 0.000 1.151 236 S HN 0.139 nan 8.310 nan 0.000 0.500 237 F N 0.908 120.712 119.950 -0.243 0.000 2.496 237 F HA 0.349 4.876 4.527 0.000 0.000 0.344 237 F C 0.403 176.015 175.800 -0.314 0.000 1.155 237 F CA 0.051 57.868 58.000 -0.304 0.000 1.302 237 F CB 0.166 39.090 39.000 -0.127 0.000 1.159 237 F HN 0.491 nan 8.300 nan 0.000 0.595 238 Y N 0.670 121.102 120.300 0.221 0.000 2.300 238 Y HA 0.401 4.951 4.550 0.000 0.000 0.328 238 Y C 0.379 176.340 175.900 0.101 0.000 1.270 238 Y CA -0.730 57.443 58.100 0.121 0.000 1.352 238 Y CB 0.448 38.961 38.460 0.088 0.000 1.286 238 Y HN 0.492 nan 8.280 nan 0.000 0.536 239 Q N 0.000 119.941 119.800 0.235 0.000 2.315 239 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 239 Q CA 0.000 55.881 55.803 0.131 0.000 1.022 239 Q CB 0.000 28.794 28.738 0.093 0.000 1.108 239 Q HN 0.000 nan 8.270 nan 0.000 0.481