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 3g5p_1_D DATA FIRST_RESID 3 DATA SEQUENCE HMSFSHVCQV GDPVLRGVAA PVERAQLGGP ELQRLTQRLV QVMRRRRCVG DATA SEQUENCE LSAPQLGVPR QVLALELPEA LCRECPPRQR ALRQMEPFPL RVFVNPSLRV DATA SEQUENCE LDSRLVTFPE GCESVAGFLA CVPRFQAVQI SGLDPNGEQV VWQASGWAAR DATA SEQUENCE IIQHEMDHLQ GCLFIDKMDS RTFTNVYWMK VND 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.311 175.328 -0.028 0.000 0.993 3 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 3 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 4 M N 2.259 121.850 119.600 -0.016 0.000 2.598 4 M HA 0.576 5.056 4.480 0.000 0.000 0.317 4 M C 0.090 176.355 176.300 -0.059 0.000 1.179 4 M CA -0.643 54.611 55.300 -0.076 0.000 0.936 4 M CB 2.434 34.945 32.600 -0.148 0.000 1.713 4 M HN 0.695 nan 8.290 nan 0.000 0.460 5 S N 0.494 116.143 115.700 -0.086 0.000 2.740 5 S HA 0.781 5.251 4.470 0.000 0.000 0.300 5 S C -1.088 173.429 174.600 -0.138 0.000 1.147 5 S CA -0.891 57.299 58.200 -0.016 0.000 0.871 5 S CB 1.308 64.557 63.200 0.082 0.000 1.173 5 S HN 0.458 nan 8.310 nan 0.000 0.510 6 F N 1.037 121.014 119.950 0.044 0.000 2.422 6 F HA 0.688 5.215 4.527 0.000 0.000 0.333 6 F C 0.782 176.631 175.800 0.082 0.000 1.095 6 F CA -0.223 57.809 58.000 0.053 0.000 1.038 6 F CB 2.096 41.122 39.000 0.042 0.000 1.156 6 F HN 0.554 nan 8.300 nan 0.000 0.483 7 S N 0.123 115.973 115.700 0.251 0.000 2.568 7 S HA 0.582 5.052 4.470 0.000 0.000 0.293 7 S C -1.392 173.378 174.600 0.283 0.000 1.089 7 S CA -0.837 57.497 58.200 0.223 0.000 0.945 7 S CB 1.643 64.907 63.200 0.107 0.000 1.077 7 S HN 0.744 nan 8.310 nan 0.000 0.485 8 H N -2.038 117.087 119.070 0.092 0.000 2.806 8 H HA 0.754 5.310 4.556 0.000 0.000 0.367 8 H C -1.505 173.861 175.328 0.063 0.000 1.136 8 H CA -1.130 54.967 56.048 0.082 0.000 1.178 8 H CB 0.543 30.353 29.762 0.079 0.000 1.718 8 H HN 0.307 nan 8.280 nan 0.000 0.540 9 V N 2.855 122.758 119.914 -0.018 0.000 2.432 9 V HA 0.088 4.208 4.120 0.000 0.000 0.271 9 V C 0.396 176.459 176.094 -0.051 0.000 1.046 9 V CA -0.626 61.626 62.300 -0.080 0.000 0.945 9 V CB 0.434 32.264 31.823 0.012 0.000 0.992 9 V HN 0.920 nan 8.190 nan 0.000 0.471 10 C N 5.737 124.956 119.300 -0.135 0.000 2.657 10 C HA 0.219 4.679 4.460 0.000 0.000 0.420 10 C C 0.569 175.605 174.990 0.076 0.000 1.323 10 C CA -0.627 58.387 59.018 -0.006 0.000 1.894 10 C CB -0.461 27.266 27.740 -0.021 0.000 2.681 10 C HN 0.748 nan 8.230 nan 0.000 0.613 11 Q N 1.228 121.099 119.800 0.119 0.000 2.248 11 Q HA 0.423 4.763 4.340 0.000 0.000 0.263 11 Q C -0.070 176.000 176.000 0.117 0.000 1.007 11 Q CA -0.624 55.259 55.803 0.134 0.000 0.877 11 Q CB 1.678 30.503 28.738 0.146 0.000 1.315 11 Q HN 0.640 nan 8.270 nan 0.000 0.454 12 V N 1.126 121.115 119.914 0.126 0.000 2.694 12 V HA 0.282 4.402 4.120 0.000 0.000 0.306 12 V C 1.092 177.224 176.094 0.064 0.000 1.054 12 V CA 2.447 64.801 62.300 0.090 0.000 1.161 12 V CB 0.094 31.965 31.823 0.079 0.000 0.916 12 V HN 1.058 nan 8.190 nan 0.000 0.490 13 G N 4.431 113.258 108.800 0.045 0.000 2.436 13 G HA2 -0.190 3.770 3.960 0.000 0.000 0.204 13 G HA3 -0.190 3.770 3.960 0.000 0.000 0.204 13 G C 0.201 175.125 174.900 0.040 0.000 1.026 13 G CA 0.143 45.264 45.100 0.035 0.000 0.658 13 G HN 0.888 nan 8.290 nan 0.000 0.499 14 D N 2.890 123.323 120.400 0.056 0.000 2.401 14 D HA 0.313 4.953 4.640 0.000 0.000 0.254 14 D C -0.188 176.139 176.300 0.045 0.000 1.192 14 D CA -1.108 52.926 54.000 0.056 0.000 0.885 14 D CB 1.644 42.487 40.800 0.071 0.000 1.147 14 D HN 0.221 nan 8.370 nan 0.000 0.478 15 P HA -0.142 nan 4.420 nan 0.000 0.225 15 P C 1.552 178.871 177.300 0.032 0.000 1.148 15 P CA 0.193 63.310 63.100 0.028 0.000 0.779 15 P CB 0.384 32.097 31.700 0.022 0.000 0.780 16 V N -0.048 119.888 119.914 0.036 0.000 2.720 16 V HA -0.172 3.948 4.120 0.000 0.000 0.256 16 V C 2.250 178.369 176.094 0.042 0.000 1.082 16 V CA 1.387 63.708 62.300 0.035 0.000 1.101 16 V CB -0.950 30.892 31.823 0.031 0.000 0.693 16 V HN 0.014 nan 8.190 nan 0.000 0.479 17 L N -0.909 120.345 121.223 0.053 0.000 2.492 17 L HA 0.079 4.419 4.340 0.000 0.000 0.223 17 L C 2.278 179.191 176.870 0.072 0.000 1.132 17 L CA 0.547 55.436 54.840 0.082 0.000 0.850 17 L CB -0.232 41.890 42.059 0.104 0.000 0.966 17 L HN 0.167 nan 8.230 nan 0.000 0.454 18 R N -0.274 120.251 120.500 0.042 0.000 2.404 18 R HA 0.230 4.570 4.340 0.000 0.000 0.237 18 R C 0.820 177.130 176.300 0.017 0.000 0.907 18 R CA -0.056 56.057 56.100 0.021 0.000 1.063 18 R CB 0.224 30.528 30.300 0.008 0.000 1.134 18 R HN 0.152 nan 8.270 nan 0.000 0.529 19 G N -0.545 108.269 108.800 0.024 0.000 2.599 19 G HA2 0.310 4.270 3.960 0.000 0.000 0.264 19 G HA3 0.310 4.270 3.960 0.000 0.000 0.264 19 G C -0.765 174.148 174.900 0.022 0.000 1.200 19 G CA -0.396 44.716 45.100 0.020 0.000 0.896 19 G HN -0.003 nan 8.290 nan 0.000 0.536 20 V N 1.198 121.122 119.914 0.017 0.000 2.364 20 V HA 0.497 4.617 4.120 0.000 0.000 0.272 20 V C 0.949 177.057 176.094 0.023 0.000 1.036 20 V CA -0.634 61.677 62.300 0.018 0.000 0.880 20 V CB 0.675 32.505 31.823 0.012 0.000 0.991 20 V HN 1.010 nan 8.190 nan 0.000 0.460 21 A N 4.821 127.659 122.820 0.030 0.000 2.511 21 A HA 0.627 4.947 4.320 0.000 0.000 0.242 21 A C 0.749 178.349 177.584 0.028 0.000 1.069 21 A CA 0.339 52.395 52.037 0.032 0.000 0.763 21 A CB 0.215 19.239 19.000 0.040 0.000 1.001 21 A HN 1.292 nan 8.150 nan 0.000 0.498 22 A N 4.189 127.025 122.820 0.026 0.000 2.371 22 A HA 0.616 4.936 4.320 0.000 0.000 0.257 22 A C -2.327 175.274 177.584 0.028 0.000 1.089 22 A CA -1.419 50.633 52.037 0.024 0.000 0.794 22 A CB -0.358 18.655 19.000 0.022 0.000 1.029 22 A HN 0.641 nan 8.150 nan 0.000 0.488 23 P HA 0.167 nan 4.420 nan 0.000 0.269 23 P C -0.480 176.838 177.300 0.030 0.000 1.215 23 P CA -0.186 62.933 63.100 0.031 0.000 0.780 23 P CB 0.405 32.121 31.700 0.027 0.000 0.898 24 V N 2.888 122.822 119.914 0.034 0.000 2.521 24 V HA 0.003 4.123 4.120 0.000 0.000 0.286 24 V C 0.602 176.712 176.094 0.026 0.000 1.034 24 V CA 0.102 62.420 62.300 0.030 0.000 1.045 24 V CB -0.198 31.646 31.823 0.034 0.000 0.974 24 V HN 0.533 nan 8.190 nan 0.000 0.480 25 E N 4.354 124.567 120.200 0.022 0.000 2.392 25 E HA 0.192 4.542 4.350 0.000 0.000 0.264 25 E C 1.025 177.636 176.600 0.018 0.000 1.024 25 E CA -0.243 56.168 56.400 0.018 0.000 0.903 25 E CB 0.409 30.119 29.700 0.016 0.000 0.963 25 E HN 0.352 nan 8.360 nan 0.000 0.432 26 R N 1.936 122.446 120.500 0.016 0.000 2.127 26 R HA -0.204 4.136 4.340 0.000 0.000 0.238 26 R C 1.735 178.042 176.300 0.012 0.000 1.134 26 R CA 1.366 57.474 56.100 0.015 0.000 0.975 26 R CB -0.368 29.939 30.300 0.013 0.000 0.865 26 R HN 0.634 nan 8.270 nan 0.000 0.447 27 A N 0.563 123.390 122.820 0.011 0.000 2.121 27 A HA -0.131 4.189 4.320 0.000 0.000 0.218 27 A C 1.816 179.406 177.584 0.010 0.000 1.154 27 A CA 1.006 53.048 52.037 0.010 0.000 0.679 27 A CB -0.044 18.962 19.000 0.009 0.000 0.795 27 A HN 0.198 nan 8.150 nan 0.000 0.458 28 Q N -0.538 119.269 119.800 0.012 0.000 2.398 28 Q HA 0.190 4.530 4.340 0.000 0.000 0.204 28 Q C 0.250 176.257 176.000 0.011 0.000 0.932 28 Q CA 0.143 55.953 55.803 0.012 0.000 0.916 28 Q CB -0.196 28.552 28.738 0.016 0.000 1.024 28 Q HN 0.636 nan 8.270 nan 0.000 0.504 29 L N 0.604 121.833 121.223 0.011 0.000 2.513 29 L HA 0.071 4.411 4.340 0.000 0.000 0.272 29 L C 1.324 178.197 176.870 0.004 0.000 1.187 29 L CA 0.802 55.647 54.840 0.008 0.000 0.895 29 L CB 0.065 42.129 42.059 0.008 0.000 1.147 29 L HN 0.415 nan 8.230 nan 0.000 0.483 30 G N 2.193 110.994 108.800 0.002 0.000 2.205 30 G HA2 -0.222 3.738 3.960 0.000 0.000 0.261 30 G HA3 -0.222 3.738 3.960 0.000 0.000 0.261 30 G C 0.541 175.441 174.900 0.001 0.000 0.980 30 G CA -0.084 45.015 45.100 -0.001 0.000 0.632 30 G HN 1.006 nan 8.290 nan 0.000 0.533 31 G N 0.177 108.980 108.800 0.004 0.000 2.537 31 G HA2 0.605 4.565 3.960 0.000 0.000 0.273 31 G HA3 0.605 4.565 3.960 0.000 0.000 0.273 31 G C -0.322 174.582 174.900 0.006 0.000 1.189 31 G CA -0.220 44.883 45.100 0.005 0.000 0.881 31 G HN 0.108 nan 8.290 nan 0.000 0.535 32 P HA -0.069 nan 4.420 nan 0.000 0.218 32 P C 1.025 178.332 177.300 0.010 0.000 1.149 32 P CA 1.088 64.192 63.100 0.007 0.000 0.817 32 P CB 0.441 32.144 31.700 0.005 0.000 0.785 33 E N -0.021 120.186 120.200 0.011 0.000 2.047 33 E HA -0.130 4.220 4.350 0.000 0.000 0.191 33 E C 2.041 178.650 176.600 0.016 0.000 0.987 33 E CA 0.698 57.106 56.400 0.015 0.000 0.799 33 E CB -1.182 28.528 29.700 0.015 0.000 0.752 33 E HN 0.093 nan 8.360 nan 0.000 0.449 34 L N 1.042 122.275 121.223 0.015 0.000 2.083 34 L HA -0.189 4.151 4.340 0.000 0.000 0.209 34 L C 2.320 179.199 176.870 0.015 0.000 1.083 34 L CA 1.842 56.692 54.840 0.017 0.000 0.752 34 L CB -0.461 41.607 42.059 0.016 0.000 0.899 34 L HN 0.147 nan 8.230 nan 0.000 0.433 35 Q N -0.629 119.177 119.800 0.011 0.000 2.124 35 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 35 Q C 2.441 178.449 176.000 0.013 0.000 0.977 35 Q CA 1.758 57.566 55.803 0.009 0.000 0.850 35 Q CB -0.165 28.576 28.738 0.006 0.000 0.901 35 Q HN 0.533 nan 8.270 nan 0.000 0.429 36 R N -0.074 120.435 120.500 0.016 0.000 2.075 36 R HA -0.161 4.179 4.340 0.000 0.000 0.232 36 R C 2.335 178.648 176.300 0.022 0.000 1.126 36 R CA 1.264 57.376 56.100 0.020 0.000 0.963 36 R CB -0.279 30.034 30.300 0.022 0.000 0.858 36 R HN 0.367 nan 8.270 nan 0.000 0.435 37 L N 0.935 122.171 121.223 0.022 0.000 2.017 37 L HA -0.142 4.198 4.340 0.000 0.000 0.208 37 L C 2.330 179.214 176.870 0.024 0.000 1.073 37 L CA 2.603 57.457 54.840 0.023 0.000 0.745 37 L CB -0.883 41.190 42.059 0.024 0.000 0.894 37 L HN 0.405 nan 8.230 nan 0.000 0.432 38 T N -3.007 111.561 114.554 0.022 0.000 2.821 38 T HA -0.265 4.085 4.350 0.000 0.000 0.267 38 T C 1.838 176.550 174.700 0.020 0.000 1.046 38 T CA 1.416 63.530 62.100 0.023 0.000 1.139 38 T CB -0.635 68.243 68.868 0.018 0.000 0.871 38 T HN 0.620 nan 8.240 nan 0.000 0.454 39 Q N 0.522 120.332 119.800 0.017 0.000 2.084 39 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 39 Q C 2.608 178.618 176.000 0.016 0.000 0.978 39 Q CA 1.373 57.185 55.803 0.015 0.000 0.844 39 Q CB -0.148 28.598 28.738 0.014 0.000 0.898 39 Q HN 0.362 nan 8.270 nan 0.000 0.426 40 R N 0.558 121.070 120.500 0.020 0.000 2.081 40 R HA -0.046 4.294 4.340 0.000 0.000 0.235 40 R C 2.280 178.591 176.300 0.018 0.000 1.131 40 R CA 1.391 57.503 56.100 0.020 0.000 0.960 40 R CB -0.765 29.549 30.300 0.024 0.000 0.856 40 R HN 0.387 nan 8.270 nan 0.000 0.436 41 L N -0.676 120.559 121.223 0.021 0.000 2.012 41 L HA -0.193 4.147 4.340 0.000 0.000 0.210 41 L C 2.258 179.145 176.870 0.028 0.000 1.073 41 L CA 1.315 56.169 54.840 0.025 0.000 0.748 41 L CB -0.449 41.631 42.059 0.036 0.000 0.891 41 L HN 0.042 nan 8.230 nan 0.000 0.431 42 V N -0.666 119.265 119.914 0.028 0.000 2.427 42 V HA -0.305 3.815 4.120 0.000 0.000 0.248 42 V C 2.390 178.494 176.094 0.016 0.000 1.051 42 V CA 1.737 64.052 62.300 0.026 0.000 1.048 42 V CB -0.407 31.429 31.823 0.021 0.000 0.666 42 V HN 0.510 nan 8.190 nan 0.000 0.456 43 Q N -0.235 119.571 119.800 0.011 0.000 2.084 43 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 43 Q C 2.200 178.203 176.000 0.005 0.000 0.978 43 Q CA 2.207 58.012 55.803 0.004 0.000 0.844 43 Q CB -0.086 28.652 28.738 0.001 0.000 0.898 43 Q HN 0.502 nan 8.270 nan 0.000 0.426 44 V N 0.756 120.677 119.914 0.011 0.000 2.379 44 V HA -0.273 3.847 4.120 0.000 0.000 0.245 44 V C 2.337 178.440 176.094 0.015 0.000 1.044 44 V CA 1.869 64.177 62.300 0.014 0.000 1.036 44 V CB -0.556 31.276 31.823 0.015 0.000 0.664 44 V HN 0.534 nan 8.190 nan 0.000 0.453 45 M N -0.214 119.398 119.600 0.020 0.000 2.082 45 M HA -0.264 4.216 4.480 0.000 0.000 0.258 45 M C 2.468 178.776 176.300 0.013 0.000 1.069 45 M CA 2.014 57.329 55.300 0.024 0.000 1.102 45 M CB -0.185 32.439 32.600 0.041 0.000 1.336 45 M HN 0.207 nan 8.290 nan 0.000 0.404 46 R N -0.858 119.646 120.500 0.007 0.000 2.075 46 R HA -0.146 4.194 4.340 0.000 0.000 0.232 46 R C 2.282 178.579 176.300 -0.006 0.000 1.126 46 R CA 1.511 57.609 56.100 -0.004 0.000 0.963 46 R CB -0.411 29.885 30.300 -0.008 0.000 0.858 46 R HN 0.278 nan 8.270 nan 0.000 0.435 47 R N 0.949 121.447 120.500 -0.003 0.000 2.083 47 R HA -0.056 4.284 4.340 0.000 0.000 0.237 47 R C 1.795 178.096 176.300 0.001 0.000 1.137 47 R CA 1.543 57.641 56.100 -0.003 0.000 0.951 47 R CB -0.019 30.280 30.300 -0.001 0.000 0.851 47 R HN -0.026 nan 8.270 nan 0.000 0.434 48 R N 0.641 121.146 120.500 0.008 0.000 2.313 48 R HA 0.141 4.481 4.340 0.000 0.000 0.199 48 R C 0.099 176.402 176.300 0.005 0.000 0.958 48 R CA 0.341 56.447 56.100 0.011 0.000 1.047 48 R CB -0.187 30.125 30.300 0.020 0.000 0.955 48 R HN 0.298 nan 8.270 nan 0.000 0.481 49 R N -0.184 120.316 120.500 -0.001 0.000 3.516 49 R HA -0.157 4.183 4.340 0.000 0.000 0.271 49 R C 0.094 176.395 176.300 0.001 0.000 1.098 49 R CA 0.916 57.012 56.100 -0.007 0.000 0.732 49 R CB -2.887 27.404 30.300 -0.015 0.000 1.152 49 R HN 0.413 nan 8.270 nan 0.000 0.455 50 C N -3.013 116.294 119.300 0.012 0.000 2.405 50 C HA 0.539 4.999 4.460 0.000 0.000 0.365 50 C C 2.093 177.104 174.990 0.036 0.000 1.233 50 C CA -0.960 58.070 59.018 0.021 0.000 2.230 50 C CB 1.487 29.238 27.740 0.019 0.000 2.443 50 C HN 0.150 nan 8.230 nan 0.000 0.556 51 V N 2.511 122.460 119.914 0.058 0.000 3.235 51 V HA 0.316 4.436 4.120 0.000 0.000 0.259 51 V C 1.490 177.676 176.094 0.153 0.000 1.133 51 V CA 1.617 63.972 62.300 0.093 0.000 1.128 51 V CB -0.724 31.195 31.823 0.160 0.000 0.757 51 V HN 1.211 nan 8.190 nan 0.000 0.469 52 G N -0.742 108.131 108.800 0.122 0.000 2.692 52 G HA2 0.662 4.622 3.960 0.000 0.000 0.291 52 G HA3 0.662 4.622 3.960 0.000 0.000 0.291 52 G C -2.184 172.787 174.900 0.119 0.000 1.423 52 G CA -0.418 44.778 45.100 0.160 0.000 0.843 52 G HN -0.007 nan 8.290 nan 0.000 0.486 53 L N 0.183 121.480 121.223 0.125 0.000 2.653 53 L HA 0.791 5.131 4.340 0.000 0.000 0.257 53 L C -0.340 176.570 176.870 0.067 0.000 0.969 53 L CA -0.379 54.505 54.840 0.072 0.000 0.869 53 L CB 2.189 44.272 42.059 0.041 0.000 1.439 53 L HN 1.091 nan 8.230 nan 0.000 0.414 54 S N 1.518 117.213 115.700 -0.008 0.000 2.599 54 S HA 0.816 5.286 4.470 0.000 0.000 0.294 54 S C 0.702 175.287 174.600 -0.025 0.000 1.094 54 S CA -0.165 58.042 58.200 0.011 0.000 0.931 54 S CB 1.630 64.844 63.200 0.024 0.000 1.093 54 S HN 1.142 nan 8.310 nan 0.000 0.488 55 A N 1.024 123.850 122.820 0.010 0.000 1.978 55 A HA 0.139 4.459 4.320 0.000 0.000 0.220 55 A C -0.774 176.798 177.584 -0.021 0.000 1.170 55 A CA 1.474 53.511 52.037 0.000 0.000 0.636 55 A CB -2.012 17.001 19.000 0.023 0.000 0.810 55 A HN 0.707 nan 8.150 nan 0.000 0.448 56 P HA -0.132 nan 4.420 nan 0.000 0.220 56 P C 1.237 178.501 177.300 -0.060 0.000 1.148 56 P CA 1.122 64.210 63.100 -0.020 0.000 0.803 56 P CB -0.055 31.652 31.700 0.012 0.000 0.782 57 Q N -1.039 118.688 119.800 -0.122 0.000 2.369 57 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 57 Q C 1.260 177.177 176.000 -0.138 0.000 0.963 57 Q CA 0.737 56.453 55.803 -0.145 0.000 0.894 57 Q CB -0.276 28.331 28.738 -0.219 0.000 0.965 57 Q HN 0.338 nan 8.270 nan 0.000 0.475 58 L N -0.735 120.420 121.223 -0.114 0.000 2.685 58 L HA 0.275 4.615 4.340 0.000 0.000 0.233 58 L C 0.797 177.597 176.870 -0.118 0.000 1.173 58 L CA 0.156 54.913 54.840 -0.139 0.000 0.961 58 L CB 0.143 42.160 42.059 -0.069 0.000 1.217 58 L HN 0.323 nan 8.230 nan 0.000 0.478 59 G N 0.373 109.121 108.800 -0.086 0.000 2.141 59 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 59 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 59 G C 0.006 174.908 174.900 0.003 0.000 0.982 59 G CA -0.076 45.008 45.100 -0.027 0.000 0.662 59 G HN 0.131 nan 8.290 nan 0.000 0.527 60 V N 2.145 122.057 119.914 -0.002 0.000 2.334 60 V HA 0.451 4.571 4.120 0.000 0.000 0.281 60 V C -1.551 174.553 176.094 0.016 0.000 1.016 60 V CA -1.235 61.072 62.300 0.013 0.000 0.832 60 V CB 1.940 33.771 31.823 0.014 0.000 0.999 60 V HN 0.178 nan 8.190 nan 0.000 0.439 61 P HA 0.268 nan 4.420 nan 0.000 0.218 61 P C -0.258 177.058 177.300 0.027 0.000 1.793 61 P CA -0.194 62.921 63.100 0.025 0.000 0.941 61 P CB 0.214 31.929 31.700 0.024 0.000 1.919 62 R N 0.693 121.210 120.500 0.029 0.000 2.807 62 R HA 0.320 4.660 4.340 0.000 0.000 0.276 62 R C 0.358 176.683 176.300 0.043 0.000 0.979 62 R CA -0.932 55.189 56.100 0.034 0.000 0.928 62 R CB 1.170 31.490 30.300 0.033 0.000 1.191 62 R HN 0.252 nan 8.270 nan 0.000 0.471 63 Q N 1.233 121.061 119.800 0.047 0.000 2.815 63 Q HA 0.233 4.573 4.340 0.000 0.000 0.235 63 Q C -0.599 175.447 176.000 0.077 0.000 1.354 63 Q CA 0.043 55.882 55.803 0.060 0.000 0.953 63 Q CB 0.271 29.043 28.738 0.056 0.000 1.613 63 Q HN 0.136 nan 8.270 nan 0.000 0.572 64 V N 3.027 122.988 119.914 0.079 0.000 2.760 64 V HA 0.568 4.688 4.120 0.000 0.000 0.309 64 V C -0.732 175.429 176.094 0.111 0.000 1.077 64 V CA -1.031 61.327 62.300 0.097 0.000 0.910 64 V CB 1.759 33.625 31.823 0.071 0.000 1.008 64 V HN 0.470 nan 8.190 nan 0.000 0.424 65 L N 2.227 123.545 121.223 0.159 0.000 2.415 65 L HA 1.145 5.485 4.340 0.000 0.000 0.256 65 L C -0.518 176.479 176.870 0.212 0.000 1.010 65 L CA -0.791 54.150 54.840 0.169 0.000 0.826 65 L CB 2.000 44.161 42.059 0.171 0.000 1.405 65 L HN 0.774 nan 8.230 nan 0.000 0.410 66 A N 2.066 125.001 122.820 0.191 0.000 2.454 66 A HA 0.999 5.319 4.320 0.000 0.000 0.302 66 A C -1.287 176.448 177.584 0.251 0.000 1.079 66 A CA -0.641 51.520 52.037 0.207 0.000 0.731 66 A CB 1.604 20.684 19.000 0.134 0.000 1.299 66 A HN 0.789 nan 8.150 nan 0.000 0.413 67 L N 0.520 121.933 121.223 0.316 0.000 2.482 67 L HA 0.746 5.086 4.340 0.000 0.000 0.263 67 L C -0.615 176.537 176.870 0.470 0.000 0.957 67 L CA -0.297 54.810 54.840 0.445 0.000 0.836 67 L CB 2.388 44.808 42.059 0.602 0.000 1.324 67 L HN 0.906 nan 8.230 nan 0.000 0.406 68 E N 2.902 123.305 120.200 0.338 0.000 2.397 68 E HA 0.430 4.780 4.350 0.000 0.000 0.293 68 E C -2.146 174.231 176.600 -0.372 0.000 0.930 68 E CA -0.711 55.700 56.400 0.019 0.000 0.793 68 E CB 2.601 32.311 29.700 0.015 0.000 1.259 68 E HN 0.449 nan 8.360 nan 0.000 0.406 69 L N 6.080 126.745 121.223 -0.930 0.000 2.401 69 L HA 0.578 4.918 4.340 0.000 0.000 0.263 69 L C -2.826 173.799 176.870 -0.409 0.000 1.004 69 L CA -1.976 52.430 54.840 -0.723 0.000 0.881 69 L CB 1.128 42.506 42.059 -1.134 0.000 1.219 69 L HN 0.344 nan 8.230 nan 0.000 0.441 70 P HA 0.197 nan 4.420 nan 0.000 0.274 70 P C 0.460 177.690 177.300 -0.117 0.000 1.231 70 P CA -0.224 62.791 63.100 -0.141 0.000 0.790 70 P CB 0.831 32.473 31.700 -0.097 0.000 0.951 71 E N 1.608 121.759 120.200 -0.082 0.000 2.097 71 E HA -0.252 4.098 4.350 0.000 0.000 0.196 71 E C 1.860 178.422 176.600 -0.063 0.000 1.000 71 E CA 2.046 58.409 56.400 -0.062 0.000 0.804 71 E CB -0.587 29.087 29.700 -0.043 0.000 0.740 71 E HN 0.482 nan 8.360 nan 0.000 0.454 72 A N 0.999 123.782 122.820 -0.061 0.000 1.883 72 A HA -0.168 4.152 4.320 0.000 0.000 0.217 72 A C 2.463 180.006 177.584 -0.067 0.000 1.186 72 A CA 1.251 53.254 52.037 -0.058 0.000 0.624 72 A CB -0.764 18.206 19.000 -0.050 0.000 0.822 72 A HN 0.273 nan 8.150 nan 0.000 0.444 73 L N -0.679 120.498 121.223 -0.077 0.000 2.042 73 L HA -0.287 4.053 4.340 0.000 0.000 0.210 73 L C 2.747 179.553 176.870 -0.107 0.000 1.076 73 L CA 1.628 56.417 54.840 -0.086 0.000 0.749 73 L CB -0.615 41.392 42.059 -0.085 0.000 0.893 73 L HN 0.539 nan 8.230 nan 0.000 0.432 74 C N -0.913 118.323 119.300 -0.106 0.000 2.425 74 C HA -0.135 4.325 4.460 0.000 0.000 0.277 74 C C 2.836 177.762 174.990 -0.107 0.000 1.280 74 C CA 0.441 59.388 59.018 -0.118 0.000 1.744 74 C CB -1.037 26.651 27.740 -0.087 0.000 1.989 74 C HN 0.415 nan 8.230 nan 0.000 0.491 75 R N 0.463 120.913 120.500 -0.083 0.000 2.148 75 R HA -0.092 4.248 4.340 0.000 0.000 0.227 75 R C 2.003 178.259 176.300 -0.073 0.000 1.103 75 R CA 0.879 56.938 56.100 -0.069 0.000 0.983 75 R CB -0.209 30.058 30.300 -0.055 0.000 0.874 75 R HN 0.390 nan 8.270 nan 0.000 0.451 76 E N 0.256 120.408 120.200 -0.081 0.000 2.358 76 E HA -0.069 4.281 4.350 0.000 0.000 0.195 76 E C -0.290 176.252 176.600 -0.096 0.000 1.010 76 E CA 0.094 56.447 56.400 -0.078 0.000 0.856 76 E CB -0.192 29.464 29.700 -0.073 0.000 0.795 76 E HN 0.137 nan 8.360 nan 0.000 0.504 77 C N 2.629 121.854 119.300 -0.125 0.000 2.576 77 C HA 0.335 4.795 4.460 0.000 0.000 0.401 77 C C -2.180 172.736 174.990 -0.123 0.000 1.314 77 C CA -2.025 56.900 59.018 -0.155 0.000 1.855 77 C CB -0.250 27.353 27.740 -0.228 0.000 2.537 77 C HN 0.169 nan 8.230 nan 0.000 0.578 78 P HA 0.107 nan 4.420 nan 0.000 0.266 78 P C -2.031 175.218 177.300 -0.085 0.000 1.193 78 P CA -0.618 62.434 63.100 -0.080 0.000 0.770 78 P CB 0.117 31.776 31.700 -0.068 0.000 0.836 79 P HA -0.122 nan 4.420 nan 0.000 0.215 79 P C 1.369 178.635 177.300 -0.057 0.000 1.153 79 P CA 1.643 64.709 63.100 -0.058 0.000 0.853 79 P CB 0.018 31.695 31.700 -0.039 0.000 0.788 80 R N -0.603 119.869 120.500 -0.047 0.000 2.092 80 R HA -0.136 4.204 4.340 0.000 0.000 0.231 80 R C 2.539 178.807 176.300 -0.053 0.000 1.119 80 R CA 1.332 57.411 56.100 -0.034 0.000 0.970 80 R CB -0.623 29.667 30.300 -0.017 0.000 0.864 80 R HN 0.288 nan 8.270 nan 0.000 0.440 81 Q N 0.851 120.599 119.800 -0.087 0.000 2.079 81 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 81 Q C 2.195 178.057 176.000 -0.229 0.000 0.974 81 Q CA 1.346 57.059 55.803 -0.150 0.000 0.840 81 Q CB 0.034 28.670 28.738 -0.170 0.000 0.898 81 Q HN 0.182 nan 8.270 nan 0.000 0.430 82 R N -0.327 120.054 120.500 -0.198 0.000 2.091 82 R HA -0.166 4.174 4.340 0.000 0.000 0.238 82 R C 2.097 178.307 176.300 -0.150 0.000 1.136 82 R CA 1.434 57.407 56.100 -0.212 0.000 0.959 82 R CB -0.322 29.889 30.300 -0.148 0.000 0.856 82 R HN 0.360 nan 8.270 nan 0.000 0.437 83 A N 0.722 123.490 122.820 -0.087 0.000 1.897 83 A HA -0.125 4.195 4.320 0.000 0.000 0.215 83 A C 1.994 179.571 177.584 -0.012 0.000 1.181 83 A CA 0.921 52.937 52.037 -0.035 0.000 0.620 83 A CB -0.470 18.523 19.000 -0.012 0.000 0.821 83 A HN 0.362 nan 8.150 nan 0.000 0.443 84 L N -0.177 121.033 121.223 -0.022 0.000 2.056 84 L HA -0.046 4.294 4.340 0.000 0.000 0.207 84 L C 2.232 179.128 176.870 0.044 0.000 1.078 84 L CA 1.741 56.626 54.840 0.074 0.000 0.749 84 L CB -0.389 41.742 42.059 0.120 0.000 0.901 84 L HN 0.314 nan 8.230 nan 0.000 0.433 85 R N -0.491 119.835 120.500 -0.290 0.000 2.313 85 R HA 0.070 4.410 4.340 0.000 0.000 0.199 85 R C -0.031 176.245 176.300 -0.039 0.000 0.958 85 R CA 0.150 55.946 56.100 -0.507 0.000 1.047 85 R CB -0.106 29.592 30.300 -1.004 0.000 0.955 85 R HN 0.477 nan 8.270 nan 0.000 0.481 86 Q N 0.438 120.241 119.800 0.006 0.000 2.443 86 Q HA -0.206 4.134 4.340 0.000 0.000 0.337 86 Q C -0.668 175.400 176.000 0.114 0.000 1.401 86 Q CA 0.578 56.430 55.803 0.083 0.000 0.943 86 Q CB -1.182 27.643 28.738 0.145 0.000 1.177 86 Q HN 0.413 nan 8.270 nan 0.000 0.394 87 M N 1.516 121.112 119.600 -0.006 0.000 2.088 87 M HA 0.226 4.706 4.480 0.000 0.000 0.346 87 M C -0.681 175.641 176.300 0.037 0.000 1.111 87 M CA -0.007 55.290 55.300 -0.005 0.000 1.017 87 M CB 0.742 33.149 32.600 -0.322 0.000 1.568 87 M HN 0.049 nan 8.290 nan 0.000 0.445 88 E N 5.876 126.166 120.200 0.151 0.000 2.383 88 E HA 0.593 4.943 4.350 0.000 0.000 0.275 88 E C -2.703 174.010 176.600 0.188 0.000 0.918 88 E CA -1.671 54.811 56.400 0.136 0.000 0.764 88 E CB 1.909 31.706 29.700 0.162 0.000 1.252 88 E HN 0.452 nan 8.360 nan 0.000 0.449 89 P HA 0.346 nan 4.420 nan 0.000 0.274 89 P C -0.671 176.721 177.300 0.152 0.000 1.231 89 P CA -0.187 62.916 63.100 0.006 0.000 0.790 89 P CB 0.209 31.894 31.700 -0.025 0.000 0.951 90 F N -0.779 119.225 119.950 0.091 0.000 2.631 90 F HA 0.708 5.235 4.527 -0.000 0.000 0.308 90 F C -2.953 172.838 175.800 -0.015 0.000 1.097 90 F CA -2.939 55.088 58.000 0.045 0.000 0.952 90 F CB 0.912 39.985 39.000 0.121 0.000 1.307 90 F HN 0.091 nan 8.300 nan 0.000 0.450 91 P HA 0.208 nan 4.420 nan 0.000 0.276 91 P C -0.750 176.602 177.300 0.087 0.000 1.261 91 P CA -0.411 62.708 63.100 0.031 0.000 0.800 91 P CB 1.424 33.110 31.700 -0.023 0.000 1.066 92 L N 1.500 122.743 121.223 0.034 0.000 2.559 92 L HA 0.052 4.392 4.340 0.000 0.000 0.274 92 L C 0.252 177.131 176.870 0.015 0.000 1.205 92 L CA 1.059 55.932 54.840 0.056 0.000 0.907 92 L CB -0.525 41.545 42.059 0.017 0.000 1.153 92 L HN 0.292 nan 8.230 nan 0.000 0.490 93 R N 4.064 124.606 120.500 0.070 0.000 2.621 93 R HA 0.664 5.004 4.340 0.000 0.000 0.292 93 R C -1.493 174.831 176.300 0.039 0.000 0.969 93 R CA -0.983 55.099 56.100 -0.031 0.000 0.887 93 R CB 2.145 32.430 30.300 -0.025 0.000 1.180 93 R HN 0.467 nan 8.270 nan 0.000 0.450 94 V N 4.088 123.929 119.914 -0.122 0.000 2.459 94 V HA 0.498 4.618 4.120 0.000 0.000 0.295 94 V C -0.832 175.152 176.094 -0.184 0.000 1.029 94 V CA -0.584 61.701 62.300 -0.024 0.000 0.874 94 V CB 1.375 33.185 31.823 -0.022 0.000 0.985 94 V HN 0.535 nan 8.190 nan 0.000 0.438 95 F N 3.181 123.173 119.950 0.070 0.000 2.495 95 F HA 0.704 5.231 4.527 0.000 0.000 0.327 95 F C -0.027 175.805 175.800 0.053 0.000 1.103 95 F CA -0.733 57.306 58.000 0.066 0.000 0.949 95 F CB 2.181 41.231 39.000 0.084 0.000 1.142 95 F HN 0.164 nan 8.300 nan 0.000 0.457 96 V N 3.190 123.225 119.914 0.203 0.000 2.555 96 V HA 0.313 4.433 4.120 0.000 0.000 0.302 96 V C -0.479 175.698 176.094 0.138 0.000 1.038 96 V CA -1.319 61.059 62.300 0.132 0.000 0.887 96 V CB 1.646 33.511 31.823 0.070 0.000 0.991 96 V HN 0.824 nan 8.190 nan 0.000 0.434 97 N N 1.986 120.750 118.700 0.107 0.000 2.714 97 N HA -0.124 4.616 4.740 0.000 0.000 0.252 97 N C -2.234 173.336 175.510 0.099 0.000 1.014 97 N CA 0.585 53.687 53.050 0.087 0.000 0.735 97 N CB -1.207 37.319 38.487 0.066 0.000 0.924 97 N HN 0.543 nan 8.380 nan 0.000 0.540 98 P HA 0.293 nan 4.420 nan 0.000 0.276 98 P C -0.134 177.176 177.300 0.016 0.000 1.244 98 P CA -0.183 62.964 63.100 0.077 0.000 0.801 98 P CB 1.127 32.833 31.700 0.009 0.000 1.006 99 S N 0.717 116.410 115.700 -0.010 0.000 2.599 99 S HA 0.741 5.211 4.470 0.000 0.000 0.287 99 S C -0.901 173.657 174.600 -0.069 0.000 1.105 99 S CA -0.895 57.288 58.200 -0.029 0.000 0.899 99 S CB 1.439 64.633 63.200 -0.009 0.000 1.100 99 S HN 0.504 nan 8.310 nan 0.000 0.482 100 L N 1.004 122.185 121.223 -0.071 0.000 2.381 100 L HA 0.729 5.069 4.340 0.000 0.000 0.268 100 L C -0.998 175.815 176.870 -0.094 0.000 0.997 100 L CA -0.700 54.080 54.840 -0.100 0.000 0.818 100 L CB 1.702 43.704 42.059 -0.095 0.000 1.310 100 L HN 0.825 nan 8.230 nan 0.000 0.416 101 R N 3.392 123.822 120.500 -0.117 0.000 2.628 101 R HA 0.554 4.894 4.340 0.000 0.000 0.288 101 R C -1.401 174.789 176.300 -0.182 0.000 0.980 101 R CA -0.906 55.115 56.100 -0.132 0.000 0.891 101 R CB 2.502 32.740 30.300 -0.104 0.000 1.188 101 R HN 0.395 nan 8.270 nan 0.000 0.450 102 V N 4.864 124.624 119.914 -0.256 0.000 2.530 102 V HA 0.106 4.226 4.120 0.000 0.000 0.282 102 V C 1.194 177.129 176.094 -0.266 0.000 1.048 102 V CA 0.148 62.224 62.300 -0.373 0.000 0.997 102 V CB 1.173 32.556 31.823 -0.734 0.000 0.987 102 V HN 0.729 nan 8.190 nan 0.000 0.477 103 L N 2.063 123.159 121.223 -0.212 0.000 2.388 103 L HA 0.370 4.710 4.340 0.000 0.000 0.209 103 L C 0.461 177.260 176.870 -0.118 0.000 1.061 103 L CA 0.542 55.297 54.840 -0.141 0.000 0.834 103 L CB 0.363 42.357 42.059 -0.109 0.000 1.029 103 L HN 0.608 nan 8.230 nan 0.000 0.473 104 D N -0.537 119.794 120.400 -0.115 0.000 2.542 104 D HA 0.129 4.769 4.640 0.000 0.000 0.252 104 D C 0.434 176.711 176.300 -0.039 0.000 1.222 104 D CA -0.069 53.895 54.000 -0.059 0.000 0.895 104 D CB 1.714 42.505 40.800 -0.015 0.000 1.207 104 D HN -0.028 nan 8.370 nan 0.000 0.558 105 S N 3.020 118.695 115.700 -0.041 0.000 2.575 105 S HA 0.071 4.541 4.470 0.000 0.000 0.215 105 S C 1.022 175.769 174.600 0.245 0.000 0.966 105 S CA -0.441 57.782 58.200 0.038 0.000 0.911 105 S CB 0.089 63.244 63.200 -0.075 0.000 0.780 105 S HN 0.354 nan 8.310 nan 0.000 0.514 106 R N 1.973 122.553 120.500 0.134 0.000 2.585 106 R HA 0.237 4.578 4.340 0.000 0.000 0.275 106 R C -0.605 175.769 176.300 0.123 0.000 1.018 106 R CA 0.093 56.256 56.100 0.106 0.000 1.072 106 R CB -0.133 30.206 30.300 0.065 0.000 0.953 106 R HN 0.428 nan 8.270 nan 0.000 0.419 107 L N 4.752 126.008 121.223 0.055 0.000 2.307 107 L HA 0.521 4.861 4.340 0.000 0.000 0.282 107 L C -0.405 176.438 176.870 -0.044 0.000 1.051 107 L CA -0.963 53.861 54.840 -0.026 0.000 0.804 107 L CB 1.666 43.675 42.059 -0.082 0.000 1.197 107 L HN 0.445 nan 8.230 nan 0.000 0.431 108 V N 2.443 122.319 119.914 -0.063 0.000 2.588 108 V HA 0.564 4.685 4.120 0.000 0.000 0.304 108 V C -0.427 175.557 176.094 -0.183 0.000 1.042 108 V CA 0.013 62.252 62.300 -0.102 0.000 0.877 108 V CB 2.382 34.228 31.823 0.038 0.000 0.996 108 V HN 0.802 nan 8.190 nan 0.000 0.425 109 T N 7.634 121.962 114.554 -0.375 0.000 2.792 109 T HA 0.786 5.136 4.350 0.000 0.000 0.280 109 T C -1.236 173.102 174.700 -0.602 0.000 0.990 109 T CA 0.010 61.920 62.100 -0.315 0.000 0.960 109 T CB 0.881 69.627 68.868 -0.203 0.000 0.939 109 T HN 0.505 nan 8.240 nan 0.000 0.439 110 F N 2.122 122.141 119.950 0.115 0.000 2.662 110 F HA 0.500 5.027 4.527 -0.000 0.000 0.312 110 F C -2.493 173.407 175.800 0.166 0.000 1.113 110 F CA -2.413 55.698 58.000 0.185 0.000 0.951 110 F CB 1.482 40.717 39.000 0.391 0.000 1.344 110 F HN 0.284 nan 8.300 nan 0.000 0.462 111 P HA 0.191 nan 4.420 nan 0.000 0.268 111 P C -1.152 176.302 177.300 0.257 0.000 1.205 111 P CA 0.076 63.335 63.100 0.265 0.000 0.771 111 P CB 0.705 32.527 31.700 0.203 0.000 0.858 112 E N 0.660 120.922 120.200 0.103 0.000 2.367 112 E HA 0.662 5.012 4.350 0.000 0.000 0.273 112 E C -0.515 175.880 176.600 -0.343 0.000 0.903 112 E CA -0.907 55.459 56.400 -0.058 0.000 0.764 112 E CB 2.035 31.684 29.700 -0.085 0.000 1.252 112 E HN 0.536 nan 8.360 nan 0.000 0.446 113 G N 0.026 108.587 108.800 -0.398 0.000 3.140 113 G HA2 0.596 4.556 3.960 0.000 0.000 0.271 113 G HA3 0.596 4.556 3.960 0.000 0.000 0.271 113 G C -1.443 173.159 174.900 -0.496 0.000 1.370 113 G CA -0.420 44.346 45.100 -0.556 0.000 1.014 113 G HN 0.570 nan 8.290 nan 0.000 0.541 114 C N -0.679 118.525 119.300 -0.161 0.000 2.811 114 C HA 0.555 5.016 4.460 0.000 0.000 0.352 114 C C 0.948 176.058 174.990 0.201 0.000 1.098 114 C CA -0.571 58.535 59.018 0.147 0.000 1.295 114 C CB 1.320 29.354 27.740 0.490 0.000 1.758 114 C HN 0.797 nan 8.230 nan 0.000 0.488 115 E N 1.549 121.850 120.200 0.169 0.000 2.333 115 E HA -0.077 4.273 4.350 0.000 0.000 0.198 115 E C 1.641 178.341 176.600 0.167 0.000 1.007 115 E CA 1.045 57.524 56.400 0.131 0.000 0.845 115 E CB 0.220 29.969 29.700 0.082 0.000 0.766 115 E HN 0.718 nan 8.360 nan 0.000 0.507 116 S N -0.017 115.820 115.700 0.229 0.000 2.575 116 S HA 0.073 4.543 4.470 0.000 0.000 0.215 116 S C 0.623 175.388 174.600 0.275 0.000 0.966 116 S CA -0.052 58.280 58.200 0.220 0.000 0.911 116 S CB 0.642 63.978 63.200 0.226 0.000 0.780 116 S HN -0.066 nan 8.310 nan 0.000 0.514 117 V N 1.946 122.071 119.914 0.352 0.000 2.468 117 V HA 0.455 4.575 4.120 0.000 0.000 0.256 117 V C 0.200 176.568 176.094 0.457 0.000 0.998 117 V CA -1.040 61.513 62.300 0.422 0.000 1.114 117 V CB 0.079 32.234 31.823 0.553 0.000 1.378 117 V HN 0.346 nan 8.190 nan 0.000 0.573 118 A N 1.197 124.214 122.820 0.327 0.000 2.546 118 A HA 0.510 4.830 4.320 0.000 0.000 0.243 118 A C 1.537 179.222 177.584 0.168 0.000 1.063 118 A CA 1.101 53.267 52.037 0.216 0.000 0.757 118 A CB -0.185 18.909 19.000 0.156 0.000 0.991 118 A HN 2.045 nan 8.150 nan 0.000 0.503 119 G N 0.522 109.325 108.800 0.006 0.000 2.141 119 G HA2 -0.166 3.794 3.960 0.000 0.000 0.231 119 G HA3 -0.166 3.794 3.960 0.000 0.000 0.231 119 G C -0.207 174.317 174.900 -0.626 0.000 0.984 119 G CA 0.281 45.208 45.100 -0.289 0.000 0.660 119 G HN 0.792 nan 8.290 nan 0.000 0.525 120 F N -0.688 119.236 119.950 -0.043 0.000 2.603 120 F HA 0.852 5.379 4.527 0.000 0.000 0.317 120 F C 0.322 176.040 175.800 -0.136 0.000 1.066 120 F CA -1.082 56.786 58.000 -0.220 0.000 0.941 120 F CB 1.888 40.677 39.000 -0.352 0.000 1.291 120 F HN 0.007 nan 8.300 nan 0.000 0.472 121 L N 1.462 122.678 121.223 -0.011 0.000 2.393 121 L HA 0.967 5.307 4.340 0.000 0.000 0.260 121 L C -0.927 176.049 176.870 0.178 0.000 1.002 121 L CA -0.957 53.913 54.840 0.050 0.000 0.818 121 L CB 2.263 44.329 42.059 0.011 0.000 1.369 121 L HN 0.786 nan 8.230 nan 0.000 0.412 122 A N 0.393 123.423 122.820 0.351 0.000 2.612 122 A HA 0.610 4.930 4.320 0.000 0.000 0.293 122 A C -1.392 176.365 177.584 0.288 0.000 1.075 122 A CA -0.467 51.787 52.037 0.362 0.000 0.680 122 A CB 1.303 20.642 19.000 0.566 0.000 1.279 122 A HN 0.642 nan 8.150 nan 0.000 0.411 123 C N 0.922 120.350 119.300 0.212 0.000 2.637 123 C HA 0.560 5.020 4.460 0.000 0.000 0.418 123 C C 0.238 175.315 174.990 0.145 0.000 1.319 123 C CA 0.005 59.119 59.018 0.159 0.000 1.949 123 C CB -0.400 27.398 27.740 0.096 0.000 2.639 123 C HN 0.533 nan 8.230 nan 0.000 0.594 124 V N 6.202 126.186 119.914 0.116 0.000 2.623 124 V HA 0.372 4.492 4.120 0.000 0.000 0.304 124 V C -2.354 173.735 176.094 -0.009 0.000 1.054 124 V CA -1.348 60.998 62.300 0.076 0.000 0.882 124 V CB 2.039 33.938 31.823 0.126 0.000 1.002 124 V HN 0.684 nan 8.190 nan 0.000 0.424 125 P HA 0.442 nan 4.420 nan 0.000 0.276 125 P C -0.787 176.394 177.300 -0.198 0.000 1.230 125 P CA -0.316 62.704 63.100 -0.132 0.000 0.776 125 P CB 0.661 32.270 31.700 -0.152 0.000 0.888 126 R N 2.186 122.567 120.500 -0.199 0.000 2.771 126 R HA 0.460 4.800 4.340 0.000 0.000 0.274 126 R C -0.158 176.015 176.300 -0.212 0.000 0.987 126 R CA -0.944 55.004 56.100 -0.253 0.000 0.908 126 R CB 0.993 31.214 30.300 -0.132 0.000 1.213 126 R HN 0.381 nan 8.270 nan 0.000 0.468 127 F N 1.175 121.094 119.950 -0.052 0.000 2.506 127 F HA -0.048 4.479 4.527 0.000 0.000 0.351 127 F C 2.150 177.924 175.800 -0.044 0.000 1.136 127 F CA -0.008 57.963 58.000 -0.049 0.000 1.298 127 F CB 0.719 39.681 39.000 -0.064 0.000 1.145 127 F HN 0.498 nan 8.300 nan 0.000 0.593 128 Q N 2.519 122.429 119.800 0.183 0.000 2.119 128 Q HA 0.081 4.421 4.340 0.000 0.000 0.201 128 Q C -0.387 175.642 176.000 0.049 0.000 0.972 128 Q CA 1.356 57.219 55.803 0.100 0.000 0.847 128 Q CB 0.173 28.961 28.738 0.084 0.000 0.903 128 Q HN 0.658 nan 8.270 nan 0.000 0.433 129 A N -0.644 122.189 122.820 0.022 0.000 2.520 129 A HA 0.665 4.985 4.320 0.000 0.000 0.298 129 A C -1.232 176.288 177.584 -0.107 0.000 1.051 129 A CA -0.214 51.787 52.037 -0.060 0.000 0.690 129 A CB 1.595 20.561 19.000 -0.056 0.000 1.281 129 A HN 0.437 nan 8.150 nan 0.000 0.402 130 V N -0.961 118.848 119.914 -0.174 0.000 3.159 130 V HA 0.830 4.950 4.120 0.000 0.000 0.308 130 V C -0.781 175.169 176.094 -0.240 0.000 1.190 130 V CA -0.721 61.461 62.300 -0.196 0.000 1.037 130 V CB 1.625 33.341 31.823 -0.179 0.000 1.060 130 V HN 1.120 nan 8.190 nan 0.000 0.437 131 Q N 1.431 121.111 119.800 -0.200 0.000 2.340 131 Q HA 0.708 5.048 4.340 0.000 0.000 0.268 131 Q C -1.653 174.236 176.000 -0.186 0.000 1.031 131 Q CA -0.725 54.970 55.803 -0.180 0.000 0.804 131 Q CB 2.391 31.069 28.738 -0.100 0.000 1.286 131 Q HN 0.968 nan 8.270 nan 0.000 0.448 132 I N 2.372 122.809 120.570 -0.223 0.000 2.404 132 I HA 0.478 4.648 4.170 0.000 0.000 0.293 132 I C -1.308 174.737 176.117 -0.120 0.000 0.992 132 I CA -0.274 60.855 61.300 -0.286 0.000 1.149 132 I CB 1.783 39.428 38.000 -0.592 0.000 1.315 132 I HN 0.580 nan 8.210 nan 0.000 0.446 133 S N 4.669 120.345 115.700 -0.039 0.000 2.521 133 S HA 0.945 5.415 4.470 0.000 0.000 0.295 133 S C -0.196 174.528 174.600 0.206 0.000 1.098 133 S CA -0.423 57.862 58.200 0.142 0.000 0.999 133 S CB 1.822 65.070 63.200 0.079 0.000 1.034 133 S HN 1.017 nan 8.310 nan 0.000 0.483 134 G N 1.288 110.299 108.800 0.353 0.000 2.500 134 G HA2 0.522 4.483 3.960 0.000 0.000 0.299 134 G HA3 0.522 4.483 3.960 0.000 0.000 0.299 134 G C -2.124 172.902 174.900 0.210 0.000 1.242 134 G CA -0.741 44.540 45.100 0.302 0.000 0.859 134 G HN 0.591 nan 8.290 nan 0.000 0.481 135 L N 1.298 122.608 121.223 0.145 0.000 2.334 135 L HA 0.457 4.797 4.340 0.000 0.000 0.273 135 L C -0.213 176.639 176.870 -0.029 0.000 1.013 135 L CA -1.037 53.830 54.840 0.045 0.000 0.816 135 L CB 1.852 43.936 42.059 0.041 0.000 1.278 135 L HN 0.822 nan 8.230 nan 0.000 0.431 136 D N 1.495 121.842 120.400 -0.088 0.000 2.411 136 D HA 0.176 4.816 4.640 0.000 0.000 0.251 136 D C -2.192 174.074 176.300 -0.057 0.000 1.201 136 D CA -2.002 51.922 54.000 -0.126 0.000 0.996 136 D CB 0.473 41.179 40.800 -0.156 0.000 1.101 136 D HN 0.133 nan 8.370 nan 0.000 0.504 137 P HA -0.029 nan 4.420 nan 0.000 0.228 137 P C 0.334 177.625 177.300 -0.014 0.000 1.151 137 P CA 0.771 63.859 63.100 -0.019 0.000 0.770 137 P CB 0.099 31.789 31.700 -0.017 0.000 0.786 138 N N -1.537 117.149 118.700 -0.023 0.000 2.336 138 N HA 0.091 4.831 4.740 0.000 0.000 0.189 138 N C 1.334 176.837 175.510 -0.012 0.000 1.113 138 N CA 0.955 53.995 53.050 -0.017 0.000 0.858 138 N CB 0.142 38.616 38.487 -0.021 0.000 0.970 138 N HN 0.100 nan 8.380 nan 0.000 0.471 139 G N 0.810 109.603 108.800 -0.011 0.000 2.175 139 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 139 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 139 G C -0.200 174.697 174.900 -0.004 0.000 0.982 139 G CA -0.245 44.854 45.100 -0.002 0.000 0.641 139 G HN 0.402 nan 8.290 nan 0.000 0.527 140 E N 0.485 120.676 120.200 -0.016 0.000 2.354 140 E HA 0.422 4.772 4.350 0.000 0.000 0.269 140 E C 0.338 176.931 176.600 -0.011 0.000 1.036 140 E CA -0.582 55.809 56.400 -0.015 0.000 0.876 140 E CB 0.763 30.447 29.700 -0.027 0.000 1.009 140 E HN 0.212 nan 8.360 nan 0.000 0.416 141 Q N 1.786 121.590 119.800 0.006 0.000 2.311 141 Q HA 0.134 4.474 4.340 0.000 0.000 0.272 141 Q C -1.311 174.703 176.000 0.024 0.000 1.012 141 Q CA 0.168 55.988 55.803 0.028 0.000 0.891 141 Q CB 0.840 29.599 28.738 0.035 0.000 1.201 141 Q HN 0.302 nan 8.270 nan 0.000 0.391 142 V N 4.793 124.742 119.914 0.057 0.000 2.709 142 V HA 0.602 4.722 4.120 0.000 0.000 0.308 142 V C -0.952 175.292 176.094 0.250 0.000 1.062 142 V CA -0.755 61.584 62.300 0.066 0.000 0.901 142 V CB 2.355 34.092 31.823 -0.144 0.000 1.003 142 V HN 0.600 nan 8.190 nan 0.000 0.425 143 V N 3.626 123.683 119.914 0.238 0.000 2.638 143 V HA 0.580 4.700 4.120 0.000 0.000 0.306 143 V C -1.456 174.863 176.094 0.375 0.000 1.052 143 V CA -0.589 61.880 62.300 0.281 0.000 0.885 143 V CB 2.180 34.100 31.823 0.161 0.000 0.999 143 V HN 0.895 nan 8.190 nan 0.000 0.424 144 W N 4.493 125.871 121.300 0.130 0.000 2.756 144 W HA 0.547 5.207 4.660 -0.000 0.000 0.333 144 W C -0.800 175.714 176.519 -0.008 0.000 1.025 144 W CA -0.981 56.411 57.345 0.079 0.000 1.246 144 W CB 1.589 31.139 29.460 0.151 0.000 1.358 144 W HN 0.594 nan 8.180 nan 0.000 0.444 145 Q N 4.359 124.224 119.800 0.110 0.000 2.296 145 Q HA 0.709 5.049 4.340 0.000 0.000 0.257 145 Q C -0.276 175.516 176.000 -0.347 0.000 0.942 145 Q CA -0.294 55.427 55.803 -0.136 0.000 0.939 145 Q CB 1.757 30.485 28.738 -0.016 0.000 1.198 145 Q HN 0.469 nan 8.270 nan 0.000 0.429 146 A N 1.903 124.383 122.820 -0.567 0.000 2.469 146 A HA 0.830 5.150 4.320 0.000 0.000 0.299 146 A C -0.716 176.677 177.584 -0.318 0.000 1.098 146 A CA -0.569 51.099 52.037 -0.614 0.000 0.737 146 A CB 1.793 20.028 19.000 -1.276 0.000 1.312 146 A HN 0.723 nan 8.150 nan 0.000 0.414 147 S N -0.326 115.273 115.700 -0.168 0.000 2.697 147 S HA 0.901 5.371 4.470 0.000 0.000 0.289 147 S C 0.588 175.194 174.600 0.010 0.000 1.149 147 S CA 0.279 58.440 58.200 -0.064 0.000 0.850 147 S CB 0.915 64.111 63.200 -0.007 0.000 1.151 147 S HN 2.789 nan 8.310 nan 0.000 0.491 148 G N 1.226 110.067 108.800 0.068 0.000 2.550 148 G HA2 -0.338 3.622 3.960 0.000 0.000 0.277 148 G HA3 -0.338 3.622 3.960 0.000 0.000 0.277 148 G C 0.671 175.683 174.900 0.186 0.000 1.190 148 G CA 0.409 45.607 45.100 0.163 0.000 0.971 148 G HN 0.999 nan 8.290 nan 0.000 0.559 149 W N 1.669 123.002 121.300 0.055 0.000 2.388 149 W HA 0.068 4.728 4.660 0.000 0.000 0.294 149 W C 2.857 179.433 176.519 0.095 0.000 1.212 149 W CA 2.512 59.895 57.345 0.062 0.000 1.271 149 W CB -0.564 28.920 29.460 0.040 0.000 1.126 149 W HN 0.814 nan 8.180 nan 0.000 0.535 150 A N 0.820 123.775 122.820 0.226 0.000 1.908 150 A HA -0.160 4.160 4.320 0.000 0.000 0.218 150 A C 2.089 179.498 177.584 -0.291 0.000 1.181 150 A CA 2.613 54.639 52.037 -0.018 0.000 0.627 150 A CB -1.226 17.666 19.000 -0.180 0.000 0.818 150 A HN 0.262 nan 8.150 nan 0.000 0.445 151 A N -0.420 122.249 122.820 -0.252 0.000 1.930 151 A HA -0.117 4.203 4.320 0.000 0.000 0.217 151 A C 2.224 179.682 177.584 -0.208 0.000 1.175 151 A CA 1.629 53.505 52.037 -0.267 0.000 0.627 151 A CB -0.471 18.432 19.000 -0.163 0.000 0.815 151 A HN 0.598 nan 8.150 nan 0.000 0.443 152 R N -0.182 120.177 120.500 -0.236 0.000 2.073 152 R HA -0.119 4.221 4.340 0.000 0.000 0.234 152 R C 1.750 177.883 176.300 -0.278 0.000 1.134 152 R CA 1.829 57.743 56.100 -0.311 0.000 0.952 152 R CB -0.331 29.610 30.300 -0.598 0.000 0.850 152 R HN 0.405 nan 8.270 nan 0.000 0.433 153 I N 1.225 121.614 120.570 -0.303 0.000 2.226 153 I HA -0.262 3.908 4.170 0.000 0.000 0.245 153 I C 2.422 178.522 176.117 -0.028 0.000 1.100 153 I CA 1.269 62.495 61.300 -0.123 0.000 1.374 153 I CB -0.984 37.028 38.000 0.021 0.000 1.057 153 I HN 0.288 nan 8.210 nan 0.000 0.413 154 I N 0.532 121.032 120.570 -0.117 0.000 2.163 154 I HA -0.353 3.817 4.170 0.000 0.000 0.243 154 I C 2.691 178.760 176.117 -0.080 0.000 1.085 154 I CA 1.478 62.695 61.300 -0.138 0.000 1.347 154 I CB -0.321 37.493 38.000 -0.310 0.000 1.044 154 I HN 0.309 nan 8.210 nan 0.000 0.408 155 Q N -0.661 119.090 119.800 -0.081 0.000 2.124 155 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 155 Q C 2.117 178.103 176.000 -0.023 0.000 0.977 155 Q CA 1.903 57.678 55.803 -0.046 0.000 0.850 155 Q CB -0.294 28.419 28.738 -0.040 0.000 0.901 155 Q HN 0.583 nan 8.270 nan 0.000 0.429 156 H N 0.459 119.473 119.070 -0.094 0.000 2.321 156 H HA -0.103 4.453 4.556 0.000 0.000 0.300 156 H C 1.755 177.071 175.328 -0.019 0.000 1.087 156 H CA 1.539 57.538 56.048 -0.082 0.000 1.319 156 H CB 0.411 30.126 29.762 -0.079 0.000 1.379 156 H HN 0.118 nan 8.280 nan 0.000 0.501 157 E N 0.120 120.459 120.200 0.231 0.000 2.107 157 E HA -0.126 4.224 4.350 0.000 0.000 0.191 157 E C 2.225 178.904 176.600 0.131 0.000 0.982 157 E CA 0.637 57.193 56.400 0.261 0.000 0.809 157 E CB -0.166 29.663 29.700 0.215 0.000 0.756 157 E HN 0.559 nan 8.360 nan 0.000 0.459 158 M N 1.072 120.695 119.600 0.038 0.000 2.159 158 M HA -0.121 4.359 4.480 0.000 0.000 0.263 158 M C 1.368 177.663 176.300 -0.008 0.000 1.063 158 M CA 1.160 56.462 55.300 0.003 0.000 1.110 158 M CB -0.825 31.751 32.600 -0.040 0.000 1.374 158 M HN -0.037 nan 8.290 nan 0.000 0.411 159 D N -0.570 119.792 120.400 -0.063 0.000 2.144 159 D HA -0.166 4.474 4.640 0.000 0.000 0.199 159 D C 1.976 178.217 176.300 -0.099 0.000 0.984 159 D CA 1.109 55.037 54.000 -0.120 0.000 0.834 159 D CB -0.354 40.303 40.800 -0.237 0.000 0.955 159 D HN 0.381 nan 8.370 nan 0.000 0.465 160 H N -0.024 119.012 119.070 -0.058 0.000 2.421 160 H HA -0.002 4.554 4.556 -0.000 0.000 0.298 160 H C 2.167 177.494 175.328 -0.002 0.000 1.087 160 H CA 0.637 56.670 56.048 -0.025 0.000 1.330 160 H CB -0.073 29.699 29.762 0.017 0.000 1.388 160 H HN 0.215 nan 8.280 nan 0.000 0.526 161 L N 0.378 121.676 121.223 0.126 0.000 2.376 161 L HA -0.104 4.236 4.340 0.000 0.000 0.219 161 L C 1.792 178.690 176.870 0.045 0.000 1.133 161 L CA 0.616 55.502 54.840 0.078 0.000 0.816 161 L CB -0.055 42.041 42.059 0.062 0.000 0.933 161 L HN 0.153 nan 8.230 nan 0.000 0.449 162 Q N -0.056 119.760 119.800 0.026 0.000 2.360 162 Q HA 0.137 4.477 4.340 0.000 0.000 0.202 162 Q C 1.365 177.367 176.000 0.003 0.000 0.915 162 Q CA 0.760 56.567 55.803 0.007 0.000 0.943 162 Q CB 0.844 29.576 28.738 -0.010 0.000 1.064 162 Q HN 0.527 nan 8.270 nan 0.000 0.511 163 G N 1.033 109.843 108.800 0.018 0.000 2.132 163 G HA2 -0.254 3.706 3.960 0.000 0.000 0.234 163 G HA3 -0.254 3.706 3.960 0.000 0.000 0.234 163 G C -0.029 174.861 174.900 -0.017 0.000 0.989 163 G CA 0.158 45.269 45.100 0.017 0.000 0.676 163 G HN 0.391 nan 8.290 nan 0.000 0.522 164 C N 1.237 120.503 119.300 -0.056 0.000 2.351 164 C HA 0.848 5.308 4.460 0.000 0.000 0.326 164 C C 0.596 175.464 174.990 -0.203 0.000 1.272 164 C CA -0.894 58.058 59.018 -0.110 0.000 1.650 164 C CB -0.029 27.644 27.740 -0.111 0.000 2.257 164 C HN 0.427 nan 8.230 nan 0.000 0.505 165 L N 5.815 126.933 121.223 -0.175 0.000 2.322 165 L HA 0.494 4.834 4.340 0.000 0.000 0.269 165 L C 1.030 177.807 176.870 -0.154 0.000 1.012 165 L CA -0.741 53.986 54.840 -0.190 0.000 0.815 165 L CB 1.412 43.423 42.059 -0.079 0.000 1.295 165 L HN 0.875 nan 8.230 nan 0.000 0.438 166 F N 1.052 120.882 119.950 -0.201 0.000 2.250 166 F HA -0.154 4.373 4.527 0.000 0.000 0.301 166 F C 1.913 177.696 175.800 -0.027 0.000 1.077 166 F CA 1.062 59.007 58.000 -0.092 0.000 1.348 166 F CB -0.601 38.427 39.000 0.046 0.000 1.040 166 F HN 0.420 nan 8.300 nan 0.000 0.509 167 I N -1.278 118.802 120.570 -0.818 0.000 3.083 167 I HA -0.118 4.052 4.170 0.000 0.000 0.273 167 I C 0.833 176.747 176.117 -0.339 0.000 1.297 167 I CA 1.182 62.090 61.300 -0.654 0.000 1.452 167 I CB -0.725 36.884 38.000 -0.651 0.000 1.078 167 I HN 0.001 nan 8.210 nan 0.000 0.484 168 D N 1.671 121.927 120.400 -0.239 0.000 2.348 168 D HA 0.020 4.660 4.640 0.000 0.000 0.211 168 D C 1.595 177.817 176.300 -0.129 0.000 0.998 168 D CA 0.783 54.684 54.000 -0.166 0.000 0.873 168 D CB 0.254 40.973 40.800 -0.135 0.000 0.925 168 D HN 0.530 nan 8.370 nan 0.000 0.524 169 K N -0.299 120.034 120.400 -0.112 0.000 2.481 169 K HA 0.202 4.522 4.320 0.000 0.000 0.210 169 K C 0.801 177.375 176.600 -0.043 0.000 1.161 169 K CA -0.139 56.102 56.287 -0.077 0.000 1.023 169 K CB 0.921 33.379 32.500 -0.071 0.000 0.971 169 K HN 0.134 nan 8.250 nan 0.000 0.577 170 M N 0.629 120.210 119.600 -0.031 0.000 2.226 170 M HA 0.187 4.667 4.480 0.000 0.000 0.324 170 M C -0.077 176.229 176.300 0.009 0.000 1.112 170 M CA 0.112 55.437 55.300 0.042 0.000 1.176 170 M CB 0.398 33.044 32.600 0.077 0.000 1.430 170 M HN -0.228 nan 8.290 nan 0.000 0.462 171 D N 1.541 121.967 120.400 0.043 0.000 2.374 171 D HA 0.114 4.754 4.640 0.000 0.000 0.240 171 D C 1.010 177.338 176.300 0.047 0.000 1.229 171 D CA 0.013 54.028 54.000 0.024 0.000 0.895 171 D CB 0.803 41.620 40.800 0.027 0.000 1.046 171 D HN 0.764 nan 8.370 nan 0.000 0.498 172 S N 4.043 119.743 115.700 -0.000 0.000 2.419 172 S HA -0.192 4.278 4.470 0.000 0.000 0.235 172 S C 1.632 176.258 174.600 0.043 0.000 1.019 172 S CA 0.559 58.752 58.200 -0.012 0.000 0.982 172 S CB -0.146 62.990 63.200 -0.106 0.000 0.789 172 S HN 0.530 nan 8.310 nan 0.000 0.490 173 R N 1.216 121.734 120.500 0.030 0.000 2.316 173 R HA 0.015 4.355 4.340 0.000 0.000 0.202 173 R C 1.800 178.142 176.300 0.069 0.000 1.029 173 R CA 1.370 57.492 56.100 0.035 0.000 1.018 173 R CB -0.511 29.795 30.300 0.010 0.000 0.888 173 R HN 0.787 nan 8.270 nan 0.000 0.471 174 T N -2.826 111.793 114.554 0.107 0.000 3.069 174 T HA 0.089 4.440 4.350 0.000 0.000 0.252 174 T C 0.278 175.093 174.700 0.192 0.000 1.053 174 T CA -0.492 61.682 62.100 0.124 0.000 0.964 174 T CB -0.164 68.772 68.868 0.113 0.000 1.005 174 T HN -0.009 nan 8.240 nan 0.000 0.532 175 F N 2.939 122.924 119.950 0.059 0.000 2.529 175 F HA 0.475 5.002 4.527 0.000 0.000 0.365 175 F C 0.401 176.273 175.800 0.120 0.000 1.102 175 F CA 0.546 58.607 58.000 0.103 0.000 1.271 175 F CB 0.777 39.789 39.000 0.020 0.000 1.120 175 F HN 0.110 nan 8.300 nan 0.000 0.579 176 T N 6.017 120.425 114.554 -0.243 0.000 2.932 176 T HA 0.259 4.609 4.350 0.000 0.000 0.318 176 T C -0.809 173.780 174.700 -0.185 0.000 1.265 176 T CA -0.995 61.041 62.100 -0.108 0.000 1.036 176 T CB 0.666 69.522 68.868 -0.021 0.000 1.209 176 T HN 0.633 nan 8.240 nan 0.000 0.484 177 N N 1.577 120.153 118.700 -0.207 0.000 2.453 177 N HA 0.058 4.798 4.740 0.000 0.000 0.253 177 N C 1.892 177.109 175.510 -0.487 0.000 1.252 177 N CA 0.344 53.009 53.050 -0.641 0.000 0.917 177 N CB 1.535 39.401 38.487 -1.036 0.000 1.117 177 N HN 0.595 nan 8.380 nan 0.000 0.442 178 V N 0.878 120.509 119.914 -0.472 0.000 2.759 178 V HA -0.176 3.944 4.120 0.000 0.000 0.256 178 V C 1.534 177.555 176.094 -0.121 0.000 1.080 178 V CA 1.198 63.368 62.300 -0.216 0.000 1.101 178 V CB -1.377 30.358 31.823 -0.146 0.000 0.698 178 V HN 0.759 nan 8.190 nan 0.000 0.477 179 Y N -2.821 117.428 120.300 -0.085 0.000 2.578 179 Y HA 0.419 4.969 4.550 -0.000 0.000 0.297 179 Y C 0.915 176.670 175.900 -0.242 0.000 1.176 179 Y CA -1.296 56.715 58.100 -0.148 0.000 1.315 179 Y CB -0.593 37.762 38.460 -0.176 0.000 1.031 179 Y HN 0.300 nan 8.280 nan 0.000 0.524 180 W N 3.377 124.611 121.300 -0.111 0.000 2.573 180 W HA 0.620 5.280 4.660 -0.000 0.000 0.326 180 W C -0.264 176.234 176.519 -0.035 0.000 1.049 180 W CA -1.111 56.215 57.345 -0.030 0.000 1.220 180 W CB 1.651 31.068 29.460 -0.072 0.000 1.373 180 W HN -0.053 nan 8.180 nan 0.000 0.507 181 M N 1.144 120.906 119.600 0.271 0.000 2.603 181 M HA 0.532 5.012 4.480 0.000 0.000 0.275 181 M C -1.671 174.729 176.300 0.166 0.000 1.226 181 M CA -1.140 54.256 55.300 0.160 0.000 0.870 181 M CB 2.154 34.797 32.600 0.071 0.000 1.716 181 M HN 0.285 nan 8.290 nan 0.000 0.482 182 K N 1.667 122.137 120.400 0.117 0.000 2.174 182 K HA 0.718 5.038 4.320 0.000 0.000 0.275 182 K C -0.872 175.769 176.600 0.069 0.000 1.015 182 K CA -0.528 55.818 56.287 0.098 0.000 0.933 182 K CB 1.506 34.054 32.500 0.080 0.000 1.025 182 K HN 0.604 nan 8.250 nan 0.000 0.463 183 V N -0.175 119.777 119.914 0.063 0.000 3.078 183 V HA 0.463 4.583 4.120 0.000 0.000 0.311 183 V C -0.781 175.335 176.094 0.037 0.000 1.138 183 V CA -1.353 60.973 62.300 0.042 0.000 1.007 183 V CB 1.888 33.733 31.823 0.037 0.000 1.045 183 V HN 0.665 nan 8.190 nan 0.000 0.432 184 N N 2.022 120.737 118.700 0.026 0.000 2.514 184 N HA 0.320 5.060 4.740 0.000 0.000 0.277 184 N C -0.638 174.884 175.510 0.020 0.000 1.126 184 N CA -0.298 52.765 53.050 0.022 0.000 0.978 184 N CB 0.977 39.473 38.487 0.015 0.000 1.106 184 N HN 0.785 nan 8.380 nan 0.000 0.461 185 D N 0.000 120.413 120.400 0.021 0.000 6.856 185 D HA 0.000 4.640 4.640 0.000 0.000 0.175 185 D CA 0.000 54.011 54.000 0.019 0.000 0.868 185 D CB 0.000 40.812 40.800 0.021 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683