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 2d0w_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQEVFRNTVT GEALDVEGQA PKEGRDTPAV KQFMQTGVDP YVEVAGcLPK DATA SEQUENCE GEEIYLESCS GCHGHIGEGK VGPGLNDSYW TYPKNTTDKG LFETIFGGAN DATA SEQUENCE GMMGPHGQDL ELDNMLKLIA WIRHIQKDDV ADADWLSDEQ KKNFKPFDIK DATA SEQUENCE AWEATGKAAA EKAQcKIS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.516 177.584 -0.113 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 1 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 2 Q N 2.293 122.032 119.800 -0.101 0.000 3.237 2 Q HA 0.070 4.514 4.340 0.173 0.000 0.397 2 Q C -0.423 175.452 176.000 -0.209 0.000 1.085 2 Q CA 0.950 56.680 55.803 -0.122 0.000 1.207 2 Q CB -0.211 28.482 28.738 -0.075 0.000 1.109 2 Q HN 0.445 nan 8.270 nan 0.000 0.476 3 E N 2.020 122.017 120.200 -0.337 0.000 2.383 3 E HA 0.178 4.632 4.350 0.173 0.000 0.264 3 E C -0.544 175.687 176.600 -0.615 0.000 1.050 3 E CA -0.393 55.670 56.400 -0.560 0.000 0.896 3 E CB 1.087 30.250 29.700 -0.895 0.000 0.982 3 E HN 0.495 nan 8.360 nan 0.000 0.424 4 V N 4.207 123.813 119.914 -0.514 0.000 2.383 4 V HA 0.211 4.435 4.120 0.173 0.000 0.275 4 V C -0.306 175.500 176.094 -0.480 0.000 1.036 4 V CA -0.395 61.688 62.300 -0.361 0.000 0.889 4 V CB 0.124 31.837 31.823 -0.183 0.000 0.985 4 V HN 0.402 nan 8.190 nan 0.000 0.459 5 F N 4.939 124.848 119.950 -0.068 0.000 2.394 5 F HA 0.634 5.272 4.527 0.185 0.000 0.340 5 F C 0.819 176.607 175.800 -0.021 0.000 1.105 5 F CA -0.470 57.516 58.000 -0.022 0.000 1.124 5 F CB 0.988 40.020 39.000 0.053 0.000 1.145 5 F HN 0.299 nan 8.300 nan 0.000 0.505 6 R N 1.377 121.966 120.500 0.148 0.000 2.670 6 R HA 0.268 4.712 4.340 0.173 0.000 0.289 6 R C -0.970 175.373 176.300 0.073 0.000 0.965 6 R CA -1.221 54.924 56.100 0.074 0.000 0.899 6 R CB 1.809 32.124 30.300 0.025 0.000 1.173 6 R HN 0.631 nan 8.270 nan 0.000 0.456 7 N N 0.265 118.994 118.700 0.048 0.000 2.412 7 N HA -0.067 4.777 4.740 0.173 0.000 0.258 7 N C 0.582 176.083 175.510 -0.015 0.000 1.236 7 N CA 0.292 53.355 53.050 0.023 0.000 0.882 7 N CB 0.829 39.330 38.487 0.022 0.000 1.066 7 N HN 0.423 nan 8.380 nan 0.000 0.465 8 T N 2.186 116.699 114.554 -0.070 0.000 2.803 8 T HA -0.109 4.344 4.350 0.173 0.000 0.269 8 T C 1.462 176.060 174.700 -0.171 0.000 1.052 8 T CA 1.019 63.018 62.100 -0.167 0.000 1.136 8 T CB 0.098 68.754 68.868 -0.353 0.000 0.864 8 T HN 0.373 nan 8.240 nan 0.000 0.467 9 V N -0.314 119.526 119.914 -0.124 0.000 3.431 9 V HA 0.112 4.336 4.120 0.173 0.000 0.253 9 V C 2.308 178.409 176.094 0.011 0.000 1.184 9 V CA 1.097 63.372 62.300 -0.041 0.000 1.104 9 V CB 0.407 32.213 31.823 -0.029 0.000 0.799 9 V HN 0.374 nan 8.190 nan 0.000 0.462 10 T N -1.208 113.347 114.554 0.002 0.000 2.985 10 T HA 0.286 4.740 4.350 0.173 0.000 0.254 10 T C 1.475 176.185 174.700 0.017 0.000 1.021 10 T CA 1.021 63.130 62.100 0.016 0.000 0.957 10 T CB 0.232 69.108 68.868 0.014 0.000 1.047 10 T HN 0.662 nan 8.240 nan 0.000 0.511 11 G N 2.100 110.908 108.800 0.014 0.000 2.196 11 G HA2 -0.280 3.783 3.960 0.173 0.000 0.268 11 G HA3 -0.280 3.783 3.960 0.173 0.000 0.268 11 G C -0.015 174.893 174.900 0.014 0.000 0.975 11 G CA 0.746 45.855 45.100 0.014 0.000 0.648 11 G HN 0.675 nan 8.290 nan 0.000 0.538 12 E N 0.796 121.007 120.200 0.017 0.000 2.384 12 E HA 0.529 4.983 4.350 0.173 0.000 0.266 12 E C 1.059 177.675 176.600 0.026 0.000 1.012 12 E CA -0.157 56.255 56.400 0.019 0.000 0.901 12 E CB 0.424 30.137 29.700 0.022 0.000 0.967 12 E HN 0.851 nan 8.360 nan 0.000 0.435 13 A N 5.083 127.915 122.820 0.021 0.000 2.567 13 A HA 0.078 4.501 4.320 0.173 0.000 0.240 13 A C -0.066 177.544 177.584 0.044 0.000 1.053 13 A CA 0.143 52.196 52.037 0.027 0.000 0.755 13 A CB -0.118 18.890 19.000 0.013 0.000 0.978 13 A HN 0.641 nan 8.150 nan 0.000 0.507 14 L N 2.280 123.536 121.223 0.056 0.000 2.331 14 L HA 0.200 4.643 4.340 0.173 0.000 0.278 14 L C 0.431 177.310 176.870 0.013 0.000 1.106 14 L CA -0.474 54.388 54.840 0.037 0.000 0.824 14 L CB 0.871 42.901 42.059 -0.048 0.000 1.142 14 L HN 0.750 nan 8.230 nan 0.000 0.443 15 D N 2.775 123.209 120.400 0.057 0.000 2.608 15 D HA 0.091 4.834 4.640 0.173 0.000 0.224 15 D C 0.933 177.277 176.300 0.074 0.000 1.123 15 D CA -0.110 53.930 54.000 0.066 0.000 1.030 15 D CB 0.605 41.457 40.800 0.088 0.000 1.093 15 D HN 0.265 nan 8.370 nan 0.000 0.497 16 V N 2.925 122.788 119.914 -0.084 0.000 2.255 16 V HA -0.287 3.937 4.120 0.173 0.000 0.247 16 V C 2.384 178.532 176.094 0.090 0.000 1.051 16 V CA 2.379 64.564 62.300 -0.191 0.000 1.018 16 V CB -0.682 30.970 31.823 -0.284 0.000 0.641 16 V HN 0.671 nan 8.190 nan 0.000 0.445 17 E N 0.841 121.082 120.200 0.068 0.000 2.204 17 E HA -0.133 4.321 4.350 0.173 0.000 0.195 17 E C 2.089 178.747 176.600 0.097 0.000 0.990 17 E CA 1.519 57.968 56.400 0.082 0.000 0.821 17 E CB -0.551 29.183 29.700 0.057 0.000 0.750 17 E HN 0.548 nan 8.360 nan 0.000 0.477 18 G N -0.060 108.804 108.800 0.106 0.000 2.595 18 G HA2 -0.101 3.963 3.960 0.173 0.000 0.213 18 G HA3 -0.101 3.963 3.960 0.173 0.000 0.213 18 G C 1.606 176.580 174.900 0.123 0.000 1.141 18 G CA -0.004 45.155 45.100 0.098 0.000 0.806 18 G HN 0.036 nan 8.290 nan 0.000 0.530 19 Q N 0.021 119.945 119.800 0.206 0.000 2.396 19 Q HA 0.329 4.772 4.340 0.173 0.000 0.220 19 Q C 1.390 177.488 176.000 0.164 0.000 0.900 19 Q CA 0.261 56.181 55.803 0.194 0.000 0.925 19 Q CB 0.485 29.396 28.738 0.288 0.000 1.065 19 Q HN 0.374 nan 8.270 nan 0.000 0.535 20 A N 2.856 125.848 122.820 0.286 0.000 2.366 20 A HA 0.376 4.800 4.320 0.173 0.000 0.249 20 A C -2.156 175.490 177.584 0.103 0.000 1.084 20 A CA -0.979 51.188 52.037 0.216 0.000 0.794 20 A CB -0.440 18.776 19.000 0.361 0.000 1.034 20 A HN -0.054 nan 8.150 nan 0.000 0.491 21 P HA 0.076 nan 4.420 nan 0.000 0.267 21 P C 0.409 177.742 177.300 0.055 0.000 1.201 21 P CA -0.065 63.060 63.100 0.040 0.000 0.775 21 P CB 0.483 32.199 31.700 0.026 0.000 0.854 22 K N 1.110 121.534 120.400 0.041 0.000 2.097 22 K HA -0.102 4.322 4.320 0.173 0.000 0.206 22 K C 0.585 177.209 176.600 0.040 0.000 1.049 22 K CA 1.442 57.753 56.287 0.041 0.000 0.933 22 K CB -0.183 32.335 32.500 0.031 0.000 0.717 22 K HN 0.528 nan 8.250 nan 0.000 0.442 23 E N -1.188 119.033 120.200 0.034 0.000 2.374 23 E HA 0.254 4.708 4.350 0.173 0.000 0.260 23 E C 0.368 176.993 176.600 0.041 0.000 1.101 23 E CA 0.279 56.699 56.400 0.033 0.000 0.907 23 E CB 0.550 30.264 29.700 0.024 0.000 1.014 23 E HN 0.379 nan 8.360 nan 0.000 0.427 24 G N 1.729 110.553 108.800 0.041 0.000 2.221 24 G HA2 -0.322 3.742 3.960 0.173 0.000 0.265 24 G HA3 -0.322 3.742 3.960 0.173 0.000 0.265 24 G C 0.561 175.498 174.900 0.061 0.000 1.041 24 G CA 0.714 45.844 45.100 0.050 0.000 0.807 24 G HN 0.568 nan 8.290 nan 0.000 0.502 25 R N -0.813 119.721 120.500 0.056 0.000 2.437 25 R HA 0.232 4.675 4.340 0.173 0.000 0.257 25 R C 0.173 176.499 176.300 0.044 0.000 0.927 25 R CA 0.139 56.273 56.100 0.056 0.000 1.078 25 R CB 0.439 30.776 30.300 0.062 0.000 1.161 25 R HN 0.188 nan 8.270 nan 0.000 0.529 26 D N 2.095 122.520 120.400 0.041 0.000 2.363 26 D HA 0.004 4.748 4.640 0.173 0.000 0.214 26 D C 0.386 176.705 176.300 0.031 0.000 1.093 26 D CA 0.526 54.545 54.000 0.032 0.000 0.837 26 D CB 0.836 41.654 40.800 0.029 0.000 0.948 26 D HN 0.238 nan 8.370 nan 0.000 0.507 27 T N -2.186 112.391 114.554 0.038 0.000 2.922 27 T HA 0.315 4.769 4.350 0.173 0.000 0.285 27 T C -1.896 172.815 174.700 0.018 0.000 1.005 27 T CA -1.710 60.416 62.100 0.044 0.000 1.061 27 T CB 2.424 71.344 68.868 0.087 0.000 1.007 27 T HN -0.323 nan 8.240 nan 0.000 0.502 28 P HA -0.030 nan 4.420 nan 0.000 0.218 28 P C 1.635 178.900 177.300 -0.059 0.000 1.148 28 P CA 1.335 64.427 63.100 -0.014 0.000 0.822 28 P CB -0.270 31.428 31.700 -0.003 0.000 0.784 29 A N -0.475 122.277 122.820 -0.114 0.000 1.883 29 A HA -0.175 4.249 4.320 0.173 0.000 0.217 29 A C 2.354 179.827 177.584 -0.185 0.000 1.186 29 A CA 2.012 53.869 52.037 -0.299 0.000 0.624 29 A CB -1.700 16.822 19.000 -0.796 0.000 0.822 29 A HN 0.053 nan 8.150 nan 0.000 0.444 30 V N 0.281 120.137 119.914 -0.097 0.000 2.427 30 V HA -0.217 4.007 4.120 0.173 0.000 0.248 30 V C 2.531 178.635 176.094 0.016 0.000 1.051 30 V CA 2.099 64.385 62.300 -0.024 0.000 1.048 30 V CB -0.618 31.208 31.823 0.006 0.000 0.666 30 V HN 0.388 nan 8.190 nan 0.000 0.456 31 K N 0.405 120.803 120.400 -0.004 0.000 2.032 31 K HA -0.238 4.185 4.320 0.173 0.000 0.209 31 K C 2.163 178.753 176.600 -0.016 0.000 1.048 31 K CA 2.003 58.287 56.287 -0.005 0.000 0.927 31 K CB -0.716 31.778 32.500 -0.011 0.000 0.712 31 K HN 0.708 nan 8.250 nan 0.000 0.441 32 Q N -0.384 119.400 119.800 -0.028 0.000 2.079 32 Q HA -0.133 4.310 4.340 0.173 0.000 0.200 32 Q C 2.114 178.093 176.000 -0.034 0.000 0.974 32 Q CA 1.132 56.910 55.803 -0.042 0.000 0.840 32 Q CB -0.297 28.407 28.738 -0.057 0.000 0.898 32 Q HN 0.209 nan 8.270 nan 0.000 0.430 33 F N 1.033 120.893 119.950 -0.149 0.000 2.095 33 F HA -0.228 4.431 4.527 0.219 0.000 0.298 33 F C 1.994 177.752 175.800 -0.070 0.000 1.104 33 F CA 1.491 59.395 58.000 -0.160 0.000 1.232 33 F CB -0.158 38.683 39.000 -0.264 0.000 0.987 33 F HN 0.132 nan 8.300 nan 0.000 0.475 34 M N 0.032 119.601 119.600 -0.052 0.000 2.195 34 M HA -0.252 4.332 4.480 0.173 0.000 0.260 34 M C 2.110 178.351 176.300 -0.098 0.000 1.066 34 M CA 1.526 56.816 55.300 -0.018 0.000 1.089 34 M CB -1.442 31.176 32.600 0.030 0.000 1.377 34 M HN 0.353 nan 8.290 nan 0.000 0.411 35 Q N -0.812 118.913 119.800 -0.124 0.000 2.096 35 Q HA -0.061 4.382 4.340 0.173 0.000 0.197 35 Q C 1.739 177.622 176.000 -0.194 0.000 0.964 35 Q CA 2.027 57.748 55.803 -0.137 0.000 0.838 35 Q CB 0.200 28.881 28.738 -0.096 0.000 0.906 35 Q HN 0.704 nan 8.270 nan 0.000 0.444 36 T N -5.597 108.821 114.554 -0.225 0.000 3.004 36 T HA 0.303 4.757 4.350 0.173 0.000 0.266 36 T C 1.178 175.698 174.700 -0.299 0.000 0.986 36 T CA 0.558 62.525 62.100 -0.223 0.000 0.902 36 T CB 0.962 69.739 68.868 -0.151 0.000 1.118 36 T HN 0.358 nan 8.240 nan 0.000 0.522 37 G N 1.380 109.881 108.800 -0.498 0.000 2.168 37 G HA2 -0.227 3.837 3.960 0.173 0.000 0.257 37 G HA3 -0.227 3.837 3.960 0.173 0.000 0.257 37 G C 0.017 174.773 174.900 -0.240 0.000 0.997 37 G CA 0.241 44.948 45.100 -0.654 0.000 0.708 37 G HN 0.798 nan 8.290 nan 0.000 0.520 38 V N 0.811 120.662 119.914 -0.105 0.000 2.394 38 V HA 0.455 4.678 4.120 0.173 0.000 0.282 38 V C 0.064 176.258 176.094 0.167 0.000 1.031 38 V CA -0.822 61.485 62.300 0.012 0.000 0.881 38 V CB 1.856 33.628 31.823 -0.084 0.000 0.982 38 V HN 0.310 nan 8.190 nan 0.000 0.451 39 D N 7.707 128.188 120.400 0.135 0.000 2.365 39 D HA 0.250 4.994 4.640 0.173 0.000 0.237 39 D C -1.458 174.788 176.300 -0.090 0.000 1.190 39 D CA -2.022 51.972 54.000 -0.009 0.000 0.867 39 D CB 1.861 42.623 40.800 -0.062 0.000 1.050 39 D HN 0.300 nan 8.370 nan 0.000 0.491 40 P HA -0.031 nan 4.420 nan 0.000 0.249 40 P C 0.496 177.773 177.300 -0.040 0.000 1.229 40 P CA 0.125 63.145 63.100 -0.134 0.000 0.788 40 P CB 0.073 31.673 31.700 -0.168 0.000 1.072 41 Y N -0.305 119.985 120.300 -0.017 0.000 2.519 41 Y HA 0.036 4.675 4.550 0.148 0.000 0.287 41 Y C 1.506 177.408 175.900 0.004 0.000 1.128 41 Y CA -0.989 57.108 58.100 -0.006 0.000 1.282 41 Y CB -1.047 37.405 38.460 -0.013 0.000 1.027 41 Y HN -0.282 nan 8.280 nan 0.000 0.551 42 V N 2.683 122.680 119.914 0.138 0.000 2.584 42 V HA -0.136 4.088 4.120 0.173 0.000 0.303 42 V C 0.848 176.997 176.094 0.092 0.000 1.035 42 V CA 0.429 62.782 62.300 0.089 0.000 1.172 42 V CB 0.033 31.872 31.823 0.026 0.000 0.896 42 V HN 0.429 nan 8.190 nan 0.000 0.486 43 E N 1.966 122.229 120.200 0.105 0.000 2.883 43 E HA -0.190 4.263 4.350 0.173 0.000 0.271 43 E C -0.159 176.501 176.600 0.101 0.000 1.049 43 E CA 0.703 57.171 56.400 0.114 0.000 0.817 43 E CB -1.333 28.446 29.700 0.131 0.000 1.407 43 E HN 0.517 nan 8.360 nan 0.000 0.434 44 V N 0.597 120.571 119.914 0.101 0.000 2.368 44 V HA 0.354 4.578 4.120 0.173 0.000 0.266 44 V C 1.762 177.898 176.094 0.069 0.000 1.045 44 V CA 0.533 62.888 62.300 0.092 0.000 0.899 44 V CB 1.198 33.095 31.823 0.122 0.000 1.006 44 V HN 0.334 nan 8.190 nan 0.000 0.470 45 A N 4.718 127.584 122.820 0.077 0.000 1.908 45 A HA -0.100 4.324 4.320 0.173 0.000 0.218 45 A C 2.261 179.901 177.584 0.094 0.000 1.181 45 A CA 2.035 54.130 52.037 0.097 0.000 0.627 45 A CB -0.806 18.269 19.000 0.126 0.000 0.818 45 A HN 0.967 nan 8.150 nan 0.000 0.445 46 G N -1.449 107.382 108.800 0.052 0.000 2.498 46 G HA2 -0.170 3.894 3.960 0.173 0.000 0.219 46 G HA3 -0.170 3.894 3.960 0.173 0.000 0.219 46 G C 1.285 176.170 174.900 -0.026 0.000 1.119 46 G CA 1.244 46.355 45.100 0.018 0.000 0.766 46 G HN 0.558 nan 8.290 nan 0.000 0.552 47 c N 0.146 118.714 118.600 -0.053 0.000 2.539 47 c HA 0.297 4.970 4.570 0.173 0.000 0.268 47 c C 2.663 176.720 174.090 -0.055 0.000 1.395 47 c CA -0.244 55.996 56.329 -0.149 0.000 1.757 47 c CB -0.871 41.483 42.510 -0.259 0.000 1.851 47 c HN 0.421 nan 8.230 nan 0.000 0.545 48 L N 1.250 122.501 121.223 0.047 0.000 2.109 48 L HA -0.042 4.402 4.340 0.173 0.000 0.207 48 L C -0.369 176.535 176.870 0.056 0.000 1.086 48 L CA 1.506 56.413 54.840 0.111 0.000 0.760 48 L CB -1.828 40.293 42.059 0.104 0.000 0.910 48 L HN 0.182 nan 8.230 nan 0.000 0.437 49 P HA -0.172 nan 4.420 nan 0.000 0.216 49 P C 1.405 178.641 177.300 -0.107 0.000 1.153 49 P CA 1.116 64.250 63.100 0.057 0.000 0.848 49 P CB 0.098 31.824 31.700 0.044 0.000 0.787 50 K N 0.112 120.457 120.400 -0.091 0.000 2.097 50 K HA -0.061 4.362 4.320 0.173 0.000 0.206 50 K C 2.097 178.617 176.600 -0.135 0.000 1.049 50 K CA 1.884 58.107 56.287 -0.108 0.000 0.933 50 K CB -1.371 31.070 32.500 -0.099 0.000 0.717 50 K HN 0.069 nan 8.250 nan 0.000 0.442 51 G N 0.439 109.156 108.800 -0.137 0.000 2.402 51 G HA2 -0.277 3.787 3.960 0.173 0.000 0.216 51 G HA3 -0.277 3.787 3.960 0.173 0.000 0.216 51 G C 1.456 176.161 174.900 -0.324 0.000 1.162 51 G CA 0.814 45.861 45.100 -0.089 0.000 0.777 51 G HN 0.530 nan 8.290 nan 0.000 0.539 52 E N 0.453 120.134 120.200 -0.866 0.000 2.058 52 E HA -0.206 4.248 4.350 0.173 0.000 0.194 52 E C 2.235 178.530 176.600 -0.509 0.000 0.997 52 E CA 1.388 56.897 56.400 -1.486 0.000 0.801 52 E CB -0.275 28.442 29.700 -1.639 0.000 0.746 52 E HN 0.610 nan 8.360 nan 0.000 0.450 53 E N 0.284 120.307 120.200 -0.295 0.000 2.070 53 E HA -0.226 4.228 4.350 0.173 0.000 0.197 53 E C 2.210 178.759 176.600 -0.085 0.000 1.004 53 E CA 1.645 57.966 56.400 -0.132 0.000 0.805 53 E CB -0.185 29.455 29.700 -0.099 0.000 0.744 53 E HN 0.364 nan 8.360 nan 0.000 0.451 54 I N 0.139 120.660 120.570 -0.081 0.000 2.179 54 I HA -0.279 3.995 4.170 0.173 0.000 0.242 54 I C 2.431 178.530 176.117 -0.030 0.000 1.088 54 I CA 1.445 62.718 61.300 -0.045 0.000 1.357 54 I CB -0.540 37.446 38.000 -0.023 0.000 1.051 54 I HN 0.226 nan 8.210 nan 0.000 0.409 55 Y N 1.583 121.837 120.300 -0.077 0.000 2.097 55 Y HA -0.278 4.325 4.550 0.089 0.000 0.282 55 Y C 2.336 178.243 175.900 0.012 0.000 1.152 55 Y CA 1.807 59.911 58.100 0.007 0.000 1.136 55 Y CB -0.282 38.269 38.460 0.152 0.000 0.975 55 Y HN 0.000 nan 8.280 nan 0.000 0.498 56 L N -0.207 121.063 121.223 0.078 0.000 2.046 56 L HA -0.195 4.249 4.340 0.173 0.000 0.208 56 L C 2.537 179.369 176.870 -0.064 0.000 1.077 56 L CA 1.356 56.226 54.840 0.049 0.000 0.747 56 L CB -0.589 41.536 42.059 0.109 0.000 0.896 56 L HN 0.231 nan 8.230 nan 0.000 0.432 57 E N -0.143 120.015 120.200 -0.069 0.000 2.051 57 E HA -0.135 4.319 4.350 0.173 0.000 0.192 57 E C 2.251 178.789 176.600 -0.104 0.000 0.991 57 E CA 1.459 57.817 56.400 -0.070 0.000 0.799 57 E CB -0.004 29.664 29.700 -0.053 0.000 0.748 57 E HN 0.334 nan 8.360 nan 0.000 0.449 58 S N -1.312 114.292 115.700 -0.160 0.000 2.505 58 S HA 0.047 4.621 4.470 0.173 0.000 0.216 58 S C 1.619 176.066 174.600 -0.256 0.000 1.018 58 S CA -0.074 58.017 58.200 -0.181 0.000 0.911 58 S CB 0.507 63.590 63.200 -0.193 0.000 0.818 58 S HN 0.240 nan 8.310 nan 0.000 0.497 59 C N -0.506 118.567 119.300 -0.379 0.000 3.276 59 C HA 0.316 4.879 4.460 0.173 0.000 0.512 59 C C 2.689 177.434 174.990 -0.408 0.000 1.376 59 C CA -0.329 58.426 59.018 -0.439 0.000 2.319 59 C CB -0.771 26.522 27.740 -0.744 0.000 3.330 59 C HN 0.445 nan 8.230 nan 0.000 0.596 60 S N 1.477 116.879 115.700 -0.497 0.000 2.374 60 S HA -0.130 4.444 4.470 0.173 0.000 0.227 60 S C 2.040 176.647 174.600 0.012 0.000 1.037 60 S CA 2.091 60.207 58.200 -0.140 0.000 1.024 60 S CB -0.617 62.581 63.200 -0.005 0.000 0.861 60 S HN 0.766 nan 8.310 nan 0.000 0.456 61 G N -0.783 107.999 108.800 -0.031 0.000 2.448 61 G HA2 -0.198 3.866 3.960 0.173 0.000 0.219 61 G HA3 -0.198 3.866 3.960 0.173 0.000 0.219 61 G C 1.391 176.282 174.900 -0.015 0.000 1.127 61 G CA 1.239 46.336 45.100 -0.005 0.000 0.766 61 G HN 0.601 nan 8.290 nan 0.000 0.552 62 C N -1.478 117.791 119.300 -0.052 0.000 2.820 62 C HA 0.334 4.898 4.460 0.173 0.000 0.323 62 C C 1.789 176.644 174.990 -0.224 0.000 1.279 62 C CA -0.076 58.850 59.018 -0.153 0.000 1.790 62 C CB -0.362 27.238 27.740 -0.232 0.000 2.328 62 C HN 0.496 nan 8.230 nan 0.000 0.579 63 H N 0.150 119.263 119.070 0.071 0.000 2.755 63 H HA 0.335 5.003 4.556 0.186 0.000 0.273 63 H C 1.123 176.575 175.328 0.206 0.000 1.055 63 H CA 1.168 57.303 56.048 0.144 0.000 1.191 63 H CB 0.650 30.534 29.762 0.203 0.000 1.536 63 H HN 0.519 nan 8.280 nan 0.000 0.529 64 G N 1.298 110.273 108.800 0.291 0.000 2.629 64 G HA2 -0.225 3.839 3.960 0.173 0.000 0.686 64 G HA3 -0.225 3.839 3.960 0.173 0.000 0.686 64 G C 0.653 175.789 174.900 0.393 0.000 1.232 64 G CA -0.145 45.129 45.100 0.291 0.000 0.803 64 G HN 0.479 nan 8.290 nan 0.000 0.638 65 H N -0.230 118.997 119.070 0.262 0.000 2.457 65 H HA 0.000 4.662 4.556 0.176 0.000 0.294 65 H C 1.928 177.467 175.328 0.351 0.000 1.064 65 H CA 1.726 57.963 56.048 0.315 0.000 1.330 65 H CB -0.026 29.869 29.762 0.221 0.000 1.395 65 H HN 1.165 nan 8.280 nan 0.000 0.541 66 I N -3.803 116.546 120.570 -0.369 0.000 3.707 66 I HA 0.560 4.834 4.170 0.173 0.000 0.330 66 I C 0.945 176.920 176.117 -0.236 0.000 1.572 66 I CA -0.099 61.031 61.300 -0.284 0.000 1.104 66 I CB 0.673 38.519 38.000 -0.257 0.000 1.240 66 I HN 0.240 nan 8.210 nan 0.000 0.475 67 G N 2.589 111.341 108.800 -0.081 0.000 2.148 67 G HA2 -0.309 3.755 3.960 0.173 0.000 0.254 67 G HA3 -0.309 3.755 3.960 0.173 0.000 0.254 67 G C 0.843 175.755 174.900 0.019 0.000 0.981 67 G CA 0.634 45.715 45.100 -0.031 0.000 0.670 67 G HN 0.737 nan 8.290 nan 0.000 0.528 68 E N 0.954 121.176 120.200 0.036 0.000 2.418 68 E HA 0.325 4.779 4.350 0.173 0.000 0.197 68 E C 1.196 177.834 176.600 0.063 0.000 1.026 68 E CA 1.215 57.634 56.400 0.031 0.000 0.862 68 E CB -0.440 29.282 29.700 0.038 0.000 0.799 68 E HN 2.105 nan 8.360 nan 0.000 0.518 69 G N 0.742 109.616 108.800 0.122 0.000 2.907 69 G HA2 -0.176 3.888 3.960 0.173 0.000 0.686 69 G HA3 -0.176 3.888 3.960 0.173 0.000 0.686 69 G C -0.492 174.461 174.900 0.088 0.000 1.115 69 G CA 0.007 45.177 45.100 0.117 0.000 0.760 69 G HN 0.261 nan 8.290 nan 0.000 0.620 70 K N 0.635 121.065 120.400 0.051 0.000 2.904 70 K HA 0.519 4.943 4.320 0.173 0.000 0.257 70 K C 2.270 178.865 176.600 -0.008 0.000 1.834 70 K CA 0.561 56.867 56.287 0.031 0.000 1.045 70 K CB -0.014 32.512 32.500 0.043 0.000 2.283 70 K HN 1.097 nan 8.250 nan 0.000 0.397 71 V N 0.827 120.712 119.914 -0.049 0.000 2.535 71 V HA 0.292 4.515 4.120 0.173 0.000 0.246 71 V C 0.690 176.729 176.094 -0.092 0.000 1.045 71 V CA 1.487 63.750 62.300 -0.061 0.000 1.058 71 V CB 0.076 31.864 31.823 -0.057 0.000 0.689 71 V HN 0.409 nan 8.190 nan 0.000 0.461 72 G N 0.823 109.493 108.800 -0.218 0.000 2.488 72 G HA2 0.605 4.669 3.960 0.173 0.000 0.318 72 G HA3 0.605 4.669 3.960 0.173 0.000 0.318 72 G C -2.816 172.088 174.900 0.006 0.000 1.188 72 G CA -1.397 43.573 45.100 -0.217 0.000 0.944 72 G HN 0.384 nan 8.290 nan 0.000 0.495 73 P HA 0.134 nan 4.420 nan 0.000 0.270 73 P C 0.627 178.058 177.300 0.218 0.000 1.223 73 P CA 0.035 63.234 63.100 0.164 0.000 0.785 73 P CB 0.481 32.281 31.700 0.166 0.000 0.923 74 G N 0.905 109.750 108.800 0.075 0.000 2.491 74 G HA2 0.231 4.295 3.960 0.173 0.000 0.238 74 G HA3 0.231 4.295 3.960 0.173 0.000 0.238 74 G C 0.688 175.529 174.900 -0.098 0.000 1.277 74 G CA -0.442 44.668 45.100 0.017 0.000 0.851 74 G HN 0.483 nan 8.290 nan 0.000 0.573 75 L N 1.462 122.621 121.223 -0.106 0.000 2.766 75 L HA 0.148 4.592 4.340 0.173 0.000 0.242 75 L C 1.458 178.187 176.870 -0.235 0.000 1.136 75 L CA -0.068 54.649 54.840 -0.204 0.000 0.933 75 L CB 0.114 42.140 42.059 -0.055 0.000 1.241 75 L HN 0.657 nan 8.230 nan 0.000 0.522 76 N N -0.388 118.185 118.700 -0.212 0.000 2.214 76 N HA 0.005 4.849 4.740 0.173 0.000 0.214 76 N C -0.221 175.198 175.510 -0.151 0.000 1.132 76 N CA -0.270 52.672 53.050 -0.180 0.000 0.856 76 N CB -0.068 38.319 38.487 -0.167 0.000 1.020 76 N HN 0.405 nan 8.380 nan 0.000 0.509 77 D N -1.820 118.438 120.400 -0.238 0.000 2.553 77 D HA 0.325 5.069 4.640 0.173 0.000 0.249 77 D C 0.660 176.803 176.300 -0.263 0.000 1.062 77 D CA -0.749 53.129 54.000 -0.202 0.000 1.085 77 D CB 0.813 41.508 40.800 -0.176 0.000 1.350 77 D HN -0.075 nan 8.370 nan 0.000 0.575 78 S N -1.563 114.039 115.700 -0.163 0.000 2.562 78 S HA -0.006 4.567 4.470 0.173 0.000 0.221 78 S C 0.247 174.784 174.600 -0.104 0.000 0.975 78 S CA -0.239 57.906 58.200 -0.091 0.000 0.918 78 S CB -0.639 62.525 63.200 -0.061 0.000 0.772 78 S HN 0.530 nan 8.310 nan 0.000 0.531 79 Y N 0.822 120.915 120.300 -0.344 0.000 2.330 79 Y HA 0.550 5.204 4.550 0.173 0.000 0.336 79 Y C -1.306 174.303 175.900 -0.485 0.000 1.036 79 Y CA -1.501 56.441 58.100 -0.264 0.000 1.125 79 Y CB 0.770 39.127 38.460 -0.173 0.000 1.194 79 Y HN 0.192 nan 8.280 nan 0.000 0.469 80 W N 5.506 126.324 121.300 -0.804 0.000 2.619 80 W HA 0.314 5.066 4.660 0.154 0.000 0.327 80 W C 0.863 176.990 176.519 -0.654 0.000 1.027 80 W CA -0.573 56.497 57.345 -0.459 0.000 1.233 80 W CB 2.160 31.488 29.460 -0.220 0.000 1.370 80 W HN 0.510 nan 8.180 nan 0.000 0.453 81 T N 0.832 115.310 114.554 -0.126 0.000 2.720 81 T HA -0.208 4.246 4.350 0.173 0.000 0.268 81 T C 0.037 174.486 174.700 -0.418 0.000 1.037 81 T CA 1.446 63.401 62.100 -0.243 0.000 1.144 81 T CB -0.323 68.402 68.868 -0.238 0.000 0.864 81 T HN 0.135 nan 8.240 nan 0.000 0.444 82 Y N 0.679 121.051 120.300 0.119 0.000 2.491 82 Y HA 0.335 4.987 4.550 0.171 0.000 0.334 82 Y C -1.950 173.975 175.900 0.042 0.000 0.969 82 Y CA -2.997 55.148 58.100 0.076 0.000 1.241 82 Y CB 1.136 39.646 38.460 0.083 0.000 1.105 82 Y HN 0.064 nan 8.280 nan 0.000 0.503 83 P HA -0.173 nan 4.420 nan 0.000 0.221 83 P C 1.230 178.512 177.300 -0.030 0.000 1.145 83 P CA 1.174 64.290 63.100 0.025 0.000 0.795 83 P CB 0.428 32.134 31.700 0.009 0.000 0.775 84 K N -0.605 119.800 120.400 0.007 0.000 2.360 84 K HA -0.021 4.403 4.320 0.173 0.000 0.201 84 K C 1.270 177.783 176.600 -0.144 0.000 1.046 84 K CA 0.650 56.915 56.287 -0.037 0.000 0.945 84 K CB -0.981 31.528 32.500 0.014 0.000 0.750 84 K HN 0.208 nan 8.250 nan 0.000 0.464 85 N N 0.620 119.172 118.700 -0.246 0.000 2.573 85 N HA -0.084 4.760 4.740 0.173 0.000 0.187 85 N C 1.225 176.092 175.510 -1.071 0.000 1.107 85 N CA 1.121 53.813 53.050 -0.597 0.000 0.918 85 N CB -0.207 37.923 38.487 -0.594 0.000 0.966 85 N HN 0.374 nan 8.380 nan 0.000 0.448 86 T N -2.608 111.465 114.554 -0.802 0.000 3.072 86 T HA -0.041 4.413 4.350 0.173 0.000 0.266 86 T C 1.034 175.623 174.700 -0.185 0.000 1.127 86 T CA 0.376 62.172 62.100 -0.507 0.000 1.107 86 T CB -0.444 68.298 68.868 -0.211 0.000 0.910 86 T HN 0.219 nan 8.240 nan 0.000 0.513 87 T N -0.855 113.605 114.554 -0.157 0.000 2.925 87 T HA 0.421 4.875 4.350 0.173 0.000 0.285 87 T C 0.175 174.860 174.700 -0.026 0.000 1.021 87 T CA -0.892 61.182 62.100 -0.043 0.000 1.042 87 T CB 1.830 70.690 68.868 -0.014 0.000 1.037 87 T HN -0.153 nan 8.240 nan 0.000 0.481 88 D N 0.523 120.943 120.400 0.033 0.000 2.183 88 D HA -0.060 4.684 4.640 0.173 0.000 0.203 88 D C 1.794 178.278 176.300 0.306 0.000 0.969 88 D CA 0.944 55.021 54.000 0.128 0.000 0.842 88 D CB 0.008 40.888 40.800 0.132 0.000 0.957 88 D HN 0.707 nan 8.370 nan 0.000 0.484 89 K N 0.702 121.266 120.400 0.272 0.000 2.032 89 K HA -0.117 4.307 4.320 0.173 0.000 0.209 89 K C 2.091 178.894 176.600 0.337 0.000 1.048 89 K CA 1.610 58.104 56.287 0.346 0.000 0.927 89 K CB -0.258 32.313 32.500 0.119 0.000 0.712 89 K HN 0.113 nan 8.250 nan 0.000 0.441 90 G N 1.273 110.167 108.800 0.156 0.000 2.402 90 G HA2 -0.223 3.841 3.960 0.173 0.000 0.216 90 G HA3 -0.223 3.841 3.960 0.173 0.000 0.216 90 G C 1.371 176.324 174.900 0.088 0.000 1.162 90 G CA 0.556 45.716 45.100 0.099 0.000 0.777 90 G HN 0.256 nan 8.290 nan 0.000 0.539 91 L N 0.294 121.536 121.223 0.033 0.000 1.990 91 L HA -0.064 4.380 4.340 0.173 0.000 0.213 91 L C 2.481 179.428 176.870 0.130 0.000 1.072 91 L CA 1.973 56.824 54.840 0.018 0.000 0.755 91 L CB -0.990 41.050 42.059 -0.031 0.000 0.889 91 L HN 0.278 nan 8.230 nan 0.000 0.432 92 F N 0.480 120.480 119.950 0.083 0.000 2.126 92 F HA -0.237 4.377 4.527 0.145 0.000 0.299 92 F C 2.301 178.180 175.800 0.130 0.000 1.096 92 F CA 2.078 60.131 58.000 0.088 0.000 1.255 92 F CB -0.257 38.844 39.000 0.169 0.000 0.997 92 F HN 0.268 nan 8.300 nan 0.000 0.479 93 E N -0.497 119.813 120.200 0.182 0.000 2.072 93 E HA -0.163 4.291 4.350 0.173 0.000 0.191 93 E C 2.123 178.722 176.600 -0.001 0.000 0.985 93 E CA 1.833 58.282 56.400 0.082 0.000 0.801 93 E CB -0.281 29.543 29.700 0.207 0.000 0.750 93 E HN 0.405 nan 8.360 nan 0.000 0.452 94 T N 1.151 115.706 114.554 0.002 0.000 2.737 94 T HA -0.102 4.352 4.350 0.173 0.000 0.265 94 T C 1.988 176.694 174.700 0.009 0.000 1.038 94 T CA 0.899 62.986 62.100 -0.021 0.000 1.144 94 T CB -0.181 68.687 68.868 0.001 0.000 0.866 94 T HN 0.095 nan 8.240 nan 0.000 0.434 95 I N 0.149 120.720 120.570 0.002 0.000 2.179 95 I HA -0.127 4.146 4.170 0.173 0.000 0.242 95 I C 2.152 178.251 176.117 -0.030 0.000 1.088 95 I CA 1.380 62.689 61.300 0.015 0.000 1.357 95 I CB -0.400 37.584 38.000 -0.027 0.000 1.051 95 I HN 0.114 nan 8.210 nan 0.000 0.409 96 F N 1.386 121.133 119.950 -0.339 0.000 2.075 96 F HA -0.117 4.506 4.527 0.161 0.000 0.297 96 F C 2.221 177.895 175.800 -0.211 0.000 1.113 96 F CA 1.932 59.695 58.000 -0.395 0.000 1.218 96 F CB -0.436 38.093 39.000 -0.786 0.000 0.984 96 F HN -0.027 nan 8.300 nan 0.000 0.472 97 G N -1.210 107.653 108.800 0.105 0.000 2.921 97 G HA2 0.410 4.474 3.960 0.173 0.000 0.213 97 G HA3 0.410 4.474 3.960 0.173 0.000 0.213 97 G C 0.619 175.511 174.900 -0.014 0.000 1.143 97 G CA 0.387 45.542 45.100 0.092 0.000 0.764 97 G HN 0.872 nan 8.290 nan 0.000 0.542 98 G N -0.945 107.839 108.800 -0.026 0.000 2.760 98 G HA2 0.381 4.445 3.960 0.173 0.000 0.246 98 G HA3 0.381 4.445 3.960 0.173 0.000 0.246 98 G C 0.128 174.998 174.900 -0.049 0.000 1.359 98 G CA -0.047 45.037 45.100 -0.028 0.000 0.861 98 G HN 1.387 nan 8.290 nan 0.000 0.541 99 A N -0.496 122.307 122.820 -0.028 0.000 3.689 99 A HA 0.846 5.270 4.320 0.173 0.000 0.174 99 A C 0.372 177.968 177.584 0.019 0.000 0.741 99 A CA 0.421 52.415 52.037 -0.072 0.000 0.952 99 A CB 0.014 18.955 19.000 -0.098 0.000 1.740 99 A HN 1.187 nan 8.150 nan 0.000 0.770 100 N N -1.149 117.611 118.700 0.100 0.000 2.476 100 N HA 0.447 5.291 4.740 0.173 0.000 0.275 100 N C 0.829 176.390 175.510 0.086 0.000 1.190 100 N CA 0.448 53.561 53.050 0.104 0.000 0.977 100 N CB 1.002 39.580 38.487 0.151 0.000 1.200 100 N HN 1.205 nan 8.380 nan 0.000 0.515 101 G N 1.042 109.879 108.800 0.062 0.000 2.660 101 G HA2 -0.363 3.701 3.960 0.173 0.000 0.321 101 G HA3 -0.363 3.701 3.960 0.173 0.000 0.321 101 G C 0.789 175.711 174.900 0.036 0.000 1.246 101 G CA 0.461 45.588 45.100 0.046 0.000 1.000 101 G HN 0.467 nan 8.290 nan 0.000 0.550 102 M N -0.257 119.366 119.600 0.038 0.000 2.557 102 M HA 0.184 4.768 4.480 0.173 0.000 0.259 102 M C 1.707 178.037 176.300 0.050 0.000 1.086 102 M CA 0.745 56.063 55.300 0.030 0.000 1.096 102 M CB -0.814 31.797 32.600 0.019 0.000 1.424 102 M HN 0.460 nan 8.290 nan 0.000 0.488 103 M N 1.558 121.204 119.600 0.077 0.000 2.775 103 M HA 0.386 4.970 4.480 0.173 0.000 0.313 103 M C 0.519 176.845 176.300 0.043 0.000 1.429 103 M CA -0.609 54.761 55.300 0.117 0.000 1.494 103 M CB -0.602 32.097 32.600 0.165 0.000 1.274 103 M HN 0.086 nan 8.290 nan 0.000 0.491 104 G N 4.744 113.528 108.800 -0.026 0.000 2.588 104 G HA2 0.548 4.612 3.960 0.173 0.000 0.281 104 G HA3 0.548 4.612 3.960 0.173 0.000 0.281 104 G C -2.721 171.988 174.900 -0.317 0.000 1.236 104 G CA -1.122 43.878 45.100 -0.166 0.000 0.969 104 G HN 0.549 nan 8.290 nan 0.000 0.504 105 P HA 0.195 nan 4.420 nan 0.000 0.275 105 P C -0.584 176.331 177.300 -0.640 0.000 1.227 105 P CA -0.066 62.821 63.100 -0.356 0.000 0.781 105 P CB 0.896 32.447 31.700 -0.248 0.000 0.906 106 H N 1.196 120.110 119.070 -0.260 0.000 2.923 106 H HA 0.134 4.806 4.556 0.193 0.000 0.268 106 H C 1.933 176.992 175.328 -0.450 0.000 1.148 106 H CA 0.226 56.113 56.048 -0.269 0.000 1.146 106 H CB 0.092 29.751 29.762 -0.171 0.000 1.607 106 H HN 0.541 nan 8.280 nan 0.000 0.566 107 G N 1.094 109.430 108.800 -0.774 0.000 2.469 107 G HA2 -0.274 3.790 3.960 0.173 0.000 0.219 107 G HA3 -0.274 3.790 3.960 0.173 0.000 0.219 107 G C 1.491 175.917 174.900 -0.790 0.000 1.150 107 G CA 0.478 44.623 45.100 -1.591 0.000 0.763 107 G HN 0.366 nan 8.290 nan 0.000 0.561 108 Q N -0.330 119.183 119.800 -0.477 0.000 2.297 108 Q HA -0.037 4.407 4.340 0.173 0.000 0.204 108 Q C 1.543 177.460 176.000 -0.138 0.000 0.962 108 Q CA 0.977 56.645 55.803 -0.225 0.000 0.879 108 Q CB 0.133 28.773 28.738 -0.163 0.000 0.947 108 Q HN 0.373 nan 8.270 nan 0.000 0.462 109 D N -0.363 119.956 120.400 -0.136 0.000 2.355 109 D HA 0.128 4.872 4.640 0.173 0.000 0.206 109 D C 0.071 176.345 176.300 -0.043 0.000 1.010 109 D CA 0.459 54.422 54.000 -0.061 0.000 0.875 109 D CB 0.673 41.465 40.800 -0.014 0.000 0.966 109 D HN 0.103 nan 8.370 nan 0.000 0.512 110 L N 1.365 122.552 121.223 -0.060 0.000 2.341 110 L HA 0.327 4.771 4.340 0.173 0.000 0.278 110 L C 0.316 177.188 176.870 0.004 0.000 1.005 110 L CA -0.751 54.073 54.840 -0.026 0.000 0.818 110 L CB 2.483 44.527 42.059 -0.026 0.000 1.259 110 L HN -0.285 nan 8.230 nan 0.000 0.418 111 E N 1.576 121.790 120.200 0.023 0.000 2.413 111 E HA -0.033 4.421 4.350 0.173 0.000 0.263 111 E C 0.490 177.142 176.600 0.086 0.000 1.015 111 E CA -0.455 55.977 56.400 0.053 0.000 0.916 111 E CB 1.000 30.724 29.700 0.040 0.000 0.947 111 E HN 0.402 nan 8.360 nan 0.000 0.440 112 L N 3.078 124.372 121.223 0.119 0.000 2.012 112 L HA -0.226 4.218 4.340 0.173 0.000 0.210 112 L C 1.835 178.758 176.870 0.088 0.000 1.073 112 L CA 1.900 56.827 54.840 0.146 0.000 0.748 112 L CB -0.921 41.221 42.059 0.138 0.000 0.891 112 L HN 0.676 nan 8.230 nan 0.000 0.431 113 D N -1.083 119.370 120.400 0.088 0.000 2.117 113 D HA -0.187 4.557 4.640 0.173 0.000 0.197 113 D C 1.871 178.254 176.300 0.139 0.000 0.987 113 D CA 1.018 55.097 54.000 0.132 0.000 0.829 113 D CB 0.103 40.984 40.800 0.135 0.000 0.961 113 D HN 0.212 nan 8.370 nan 0.000 0.460 114 N N -0.381 118.365 118.700 0.076 0.000 2.244 114 N HA -0.088 4.756 4.740 0.173 0.000 0.183 114 N C 1.757 177.299 175.510 0.054 0.000 1.016 114 N CA 0.515 53.591 53.050 0.044 0.000 0.866 114 N CB -0.182 38.316 38.487 0.019 0.000 0.980 114 N HN 0.335 nan 8.380 nan 0.000 0.430 115 M N 0.383 120.023 119.600 0.066 0.000 2.117 115 M HA -0.091 4.493 4.480 0.173 0.000 0.262 115 M C 1.856 178.184 176.300 0.047 0.000 1.065 115 M CA 1.077 56.420 55.300 0.071 0.000 1.114 115 M CB -0.447 32.240 32.600 0.146 0.000 1.361 115 M HN 0.129 nan 8.290 nan 0.000 0.408 116 L N -0.560 120.674 121.223 0.018 0.000 2.141 116 L HA -0.215 4.229 4.340 0.173 0.000 0.209 116 L C 2.259 179.236 176.870 0.178 0.000 1.094 116 L CA 1.156 55.993 54.840 -0.004 0.000 0.763 116 L CB -0.569 41.435 42.059 -0.092 0.000 0.908 116 L HN 0.305 nan 8.230 nan 0.000 0.437 117 K N -0.149 120.359 120.400 0.181 0.000 2.167 117 K HA -0.134 4.290 4.320 0.173 0.000 0.203 117 K C 1.983 178.645 176.600 0.104 0.000 1.052 117 K CA 0.693 57.031 56.287 0.086 0.000 0.956 117 K CB -0.180 32.285 32.500 -0.060 0.000 0.735 117 K HN 0.049 nan 8.250 nan 0.000 0.451 118 L N 1.891 123.173 121.223 0.099 0.000 2.012 118 L HA -0.169 4.275 4.340 0.173 0.000 0.210 118 L C 1.879 178.849 176.870 0.168 0.000 1.073 118 L CA 1.660 56.586 54.840 0.142 0.000 0.748 118 L CB -0.309 41.809 42.059 0.098 0.000 0.891 118 L HN 0.126 nan 8.230 nan 0.000 0.431 119 I N -0.405 120.231 120.570 0.109 0.000 2.226 119 I HA -0.284 3.990 4.170 0.173 0.000 0.245 119 I C 2.599 178.768 176.117 0.087 0.000 1.100 119 I CA 1.126 62.476 61.300 0.083 0.000 1.374 119 I CB -0.657 37.362 38.000 0.033 0.000 1.057 119 I HN 0.385 nan 8.210 nan 0.000 0.413 120 A N 0.593 123.481 122.820 0.112 0.000 1.940 120 A HA -0.274 4.150 4.320 0.173 0.000 0.219 120 A C 2.272 179.921 177.584 0.107 0.000 1.176 120 A CA 1.576 53.681 52.037 0.114 0.000 0.631 120 A CB -1.069 18.015 19.000 0.139 0.000 0.814 120 A HN 0.752 nan 8.150 nan 0.000 0.446 121 W N 0.472 121.724 121.300 -0.081 0.000 2.407 121 W HA -0.119 4.563 4.660 0.037 0.000 0.305 121 W C 1.774 178.164 176.519 -0.216 0.000 1.196 121 W CA 1.423 58.659 57.345 -0.181 0.000 1.311 121 W CB -0.212 29.144 29.460 -0.173 0.000 1.135 121 W HN 0.323 nan 8.180 nan 0.000 0.514 122 I N 1.285 121.777 120.570 -0.130 0.000 2.151 122 I HA -0.397 3.877 4.170 0.173 0.000 0.243 122 I C 2.617 178.609 176.117 -0.209 0.000 1.080 122 I CA 1.392 62.564 61.300 -0.212 0.000 1.339 122 I CB -0.661 37.355 38.000 0.026 0.000 1.039 122 I HN -0.102 nan 8.210 nan 0.000 0.409 123 R N -0.120 120.329 120.500 -0.084 0.000 2.096 123 R HA -0.197 4.247 4.340 0.173 0.000 0.235 123 R C 2.183 178.410 176.300 -0.122 0.000 1.127 123 R CA 1.497 57.583 56.100 -0.022 0.000 0.968 123 R CB -1.223 29.116 30.300 0.064 0.000 0.861 123 R HN 0.505 nan 8.270 nan 0.000 0.440 124 H N 1.375 120.213 119.070 -0.386 0.000 2.462 124 H HA 0.039 4.694 4.556 0.165 0.000 0.292 124 H C 1.812 176.655 175.328 -0.807 0.000 1.049 124 H CA 1.348 57.084 56.048 -0.520 0.000 1.334 124 H CB -0.061 29.330 29.762 -0.618 0.000 1.404 124 H HN 0.273 nan 8.280 nan 0.000 0.544 125 I N -0.871 118.992 120.570 -1.177 0.000 3.564 125 I HA 0.067 4.340 4.170 0.173 0.000 0.294 125 I C 0.563 176.387 176.117 -0.488 0.000 1.289 125 I CA -0.088 60.416 61.300 -1.325 0.000 1.325 125 I CB -0.400 36.649 38.000 -1.585 0.000 1.039 125 I HN 0.057 nan 8.210 nan 0.000 0.474 126 Q N 3.667 123.300 119.800 -0.278 0.000 2.283 126 Q HA -0.084 4.360 4.340 0.173 0.000 0.301 126 Q C 0.641 176.727 176.000 0.142 0.000 1.063 126 Q CA 1.078 56.871 55.803 -0.017 0.000 0.952 126 Q CB 0.890 29.694 28.738 0.109 0.000 1.166 126 Q HN 0.700 nan 8.270 nan 0.000 0.381 127 K N 0.464 120.961 120.400 0.162 0.000 2.491 127 K HA 0.339 4.763 4.320 0.173 0.000 0.211 127 K C -0.646 176.097 176.600 0.239 0.000 1.210 127 K CA -0.101 56.327 56.287 0.234 0.000 1.003 127 K CB 0.547 33.106 32.500 0.099 0.000 1.009 127 K HN 0.321 nan 8.250 nan 0.000 0.577 128 D N 3.511 123.938 120.400 0.045 0.000 2.225 128 D HA 0.037 4.781 4.640 0.173 0.000 0.249 128 D C -0.467 175.475 176.300 -0.597 0.000 1.052 128 D CA -0.163 53.753 54.000 -0.140 0.000 0.909 128 D CB 0.779 41.496 40.800 -0.138 0.000 1.186 128 D HN 0.342 nan 8.370 nan 0.000 0.431 129 D N -0.514 119.403 120.400 -0.806 0.000 2.218 129 D HA -0.245 4.498 4.640 0.173 0.000 0.085 129 D C -0.078 175.561 176.300 -1.101 0.000 0.913 129 D CA 0.194 53.547 54.000 -1.078 0.000 0.372 129 D CB 0.466 40.995 40.800 -0.451 0.000 0.811 129 D HN 0.159 nan 8.370 nan 0.000 0.297 130 V N 1.420 120.841 119.914 -0.821 0.000 2.933 130 V HA 0.345 4.569 4.120 0.173 0.000 0.374 130 V C 1.716 177.648 176.094 -0.269 0.000 1.321 130 V CA 0.531 62.616 62.300 -0.358 0.000 1.290 130 V CB -0.150 31.627 31.823 -0.076 0.000 1.346 130 V HN 0.716 nan 8.190 nan 0.000 0.560 131 A N 0.040 122.708 122.820 -0.253 0.000 2.014 131 A HA -0.117 4.306 4.320 0.173 0.000 0.218 131 A C 1.737 179.229 177.584 -0.153 0.000 1.163 131 A CA 1.696 53.626 52.037 -0.179 0.000 0.652 131 A CB -0.156 18.755 19.000 -0.148 0.000 0.808 131 A HN 0.639 nan 8.150 nan 0.000 0.449 132 D N -0.591 119.722 120.400 -0.145 0.000 2.340 132 D HA 0.340 5.084 4.640 0.173 0.000 0.217 132 D C 0.506 176.693 176.300 -0.189 0.000 1.081 132 D CA 0.437 54.366 54.000 -0.118 0.000 0.842 132 D CB -0.106 40.663 40.800 -0.051 0.000 0.934 132 D HN 0.313 nan 8.370 nan 0.000 0.511 133 A N 1.165 123.782 122.820 -0.339 0.000 2.444 133 A HA 0.141 4.565 4.320 0.173 0.000 0.287 133 A C 0.828 178.026 177.584 -0.644 0.000 1.195 133 A CA -0.264 51.344 52.037 -0.713 0.000 0.858 133 A CB 0.074 18.457 19.000 -1.029 0.000 1.117 133 A HN 0.313 nan 8.150 nan 0.000 0.521 134 D N 1.012 121.207 120.400 -0.342 0.000 2.363 134 D HA -0.085 4.659 4.640 0.173 0.000 0.226 134 D C 0.679 177.027 176.300 0.080 0.000 1.020 134 D CA 0.594 54.564 54.000 -0.049 0.000 0.892 134 D CB -0.348 40.498 40.800 0.077 0.000 0.900 134 D HN 0.827 nan 8.370 nan 0.000 0.531 135 W N -0.315 120.989 121.300 0.008 0.000 3.008 135 W HA 0.447 5.209 4.660 0.171 0.000 0.355 135 W C -0.590 175.939 176.519 0.018 0.000 1.095 135 W CA -0.800 56.551 57.345 0.011 0.000 1.738 135 W CB -0.138 29.330 29.460 0.013 0.000 1.091 135 W HN -0.273 nan 8.180 nan 0.000 0.574 136 L N 2.648 123.638 121.223 -0.388 0.000 2.325 136 L HA 0.499 4.943 4.340 0.173 0.000 0.278 136 L C 1.080 177.877 176.870 -0.123 0.000 1.023 136 L CA -1.164 53.530 54.840 -0.243 0.000 0.811 136 L CB 1.633 43.474 42.059 -0.364 0.000 1.249 136 L HN 0.046 nan 8.230 nan 0.000 0.431 137 S N -0.474 115.196 115.700 -0.050 0.000 2.589 137 S HA 0.060 4.634 4.470 0.173 0.000 0.265 137 S C 0.559 175.134 174.600 -0.042 0.000 1.342 137 S CA -0.608 57.574 58.200 -0.031 0.000 1.005 137 S CB 0.905 64.103 63.200 -0.002 0.000 0.909 137 S HN 0.622 nan 8.310 nan 0.000 0.555 138 D N 0.610 120.991 120.400 -0.032 0.000 2.182 138 D HA -0.135 4.609 4.640 0.173 0.000 0.201 138 D C 1.794 178.086 176.300 -0.014 0.000 0.986 138 D CA 1.314 55.297 54.000 -0.029 0.000 0.847 138 D CB -0.245 40.542 40.800 -0.020 0.000 0.942 138 D HN 0.797 nan 8.370 nan 0.000 0.467 139 E N 0.853 121.050 120.200 -0.005 0.000 2.047 139 E HA -0.205 4.249 4.350 0.173 0.000 0.191 139 E C 1.840 178.450 176.600 0.016 0.000 0.987 139 E CA 1.008 57.413 56.400 0.008 0.000 0.799 139 E CB -0.014 29.694 29.700 0.012 0.000 0.752 139 E HN 0.336 nan 8.360 nan 0.000 0.449 140 Q N 0.136 119.942 119.800 0.011 0.000 2.124 140 Q HA -0.124 4.320 4.340 0.173 0.000 0.202 140 Q C 2.272 178.292 176.000 0.034 0.000 0.977 140 Q CA 1.603 57.421 55.803 0.024 0.000 0.850 140 Q CB 0.072 28.818 28.738 0.014 0.000 0.901 140 Q HN 0.195 nan 8.270 nan 0.000 0.429 141 K N 0.373 120.772 120.400 -0.001 0.000 2.097 141 K HA -0.160 4.264 4.320 0.173 0.000 0.205 141 K C 1.998 178.629 176.600 0.051 0.000 1.050 141 K CA 1.180 57.467 56.287 -0.000 0.000 0.938 141 K CB -0.027 32.433 32.500 -0.066 0.000 0.718 141 K HN -0.005 nan 8.250 nan 0.000 0.442 142 K N 1.112 121.534 120.400 0.037 0.000 2.155 142 K HA -0.053 4.370 4.320 0.173 0.000 0.203 142 K C 1.115 177.760 176.600 0.075 0.000 1.052 142 K CA 1.230 57.543 56.287 0.044 0.000 0.948 142 K CB 0.177 32.690 32.500 0.021 0.000 0.728 142 K HN -0.016 nan 8.250 nan 0.000 0.448 143 N N 0.609 119.352 118.700 0.073 0.000 2.370 143 N HA -0.013 4.831 4.740 0.173 0.000 0.198 143 N C -0.463 175.090 175.510 0.071 0.000 1.156 143 N CA -0.074 53.012 53.050 0.060 0.000 0.839 143 N CB -0.229 38.279 38.487 0.035 0.000 0.989 143 N HN 0.163 nan 8.380 nan 0.000 0.468 144 F N 2.696 122.637 119.950 -0.015 0.000 2.629 144 F HA -0.017 4.610 4.527 0.167 0.000 0.369 144 F C 0.081 175.871 175.800 -0.017 0.000 1.125 144 F CA -0.273 57.716 58.000 -0.018 0.000 1.330 144 F CB 0.482 39.465 39.000 -0.029 0.000 1.071 144 F HN -0.065 nan 8.300 nan 0.000 0.595 145 K N 6.758 126.511 120.400 -1.078 0.000 2.601 145 K HA 0.463 4.887 4.320 0.173 0.000 0.249 145 K C -3.095 172.864 176.600 -1.067 0.000 0.966 145 K CA -1.928 53.910 56.287 -0.748 0.000 0.827 145 K CB 0.920 33.200 32.500 -0.366 0.000 1.178 145 K HN 0.235 nan 8.250 nan 0.000 0.437 146 P HA -0.016 nan 4.420 nan 0.000 0.269 146 P C -0.504 176.664 177.300 -0.220 0.000 1.215 146 P CA -0.358 62.582 63.100 -0.267 0.000 0.780 146 P CB 0.487 32.201 31.700 0.023 0.000 0.898 147 F N 1.998 121.767 119.950 -0.302 0.000 2.608 147 F HA 0.031 4.683 4.527 0.208 0.000 0.380 147 F C 0.513 176.203 175.800 -0.182 0.000 1.083 147 F CA 0.318 58.114 58.000 -0.340 0.000 1.266 147 F CB 0.289 39.018 39.000 -0.451 0.000 1.076 147 F HN 0.190 nan 8.300 nan 0.000 0.574 148 D N 6.756 126.634 120.400 -0.870 0.000 2.462 148 D HA 0.100 4.844 4.640 0.173 0.000 0.245 148 D C 0.637 176.423 176.300 -0.857 0.000 1.122 148 D CA -0.489 53.139 54.000 -0.621 0.000 0.864 148 D CB 0.958 41.580 40.800 -0.296 0.000 1.098 148 D HN 0.529 nan 8.370 nan 0.000 0.541 149 I N 4.175 124.326 120.570 -0.699 0.000 2.264 149 I HA -0.193 4.080 4.170 0.173 0.000 0.248 149 I C 1.710 177.838 176.117 0.018 0.000 1.111 149 I CA 1.669 62.820 61.300 -0.249 0.000 1.382 149 I CB 0.026 38.100 38.000 0.124 0.000 1.060 149 I HN 0.286 nan 8.210 nan 0.000 0.418 150 K N 0.526 120.914 120.400 -0.019 0.000 2.097 150 K HA 0.037 4.460 4.320 0.173 0.000 0.205 150 K C 2.133 178.752 176.600 0.032 0.000 1.050 150 K CA 1.403 57.709 56.287 0.031 0.000 0.938 150 K CB -0.566 31.941 32.500 0.011 0.000 0.718 150 K HN 0.448 nan 8.250 nan 0.000 0.442 151 A N 0.443 123.261 122.820 -0.003 0.000 1.898 151 A HA -0.173 4.250 4.320 0.173 0.000 0.216 151 A C 2.014 179.667 177.584 0.114 0.000 1.181 151 A CA 1.160 53.213 52.037 0.027 0.000 0.620 151 A CB -0.977 18.021 19.000 -0.003 0.000 0.819 151 A HN 0.610 nan 8.150 nan 0.000 0.442 152 W N 1.050 122.330 121.300 -0.033 0.000 2.317 152 W HA -0.202 4.572 4.660 0.192 0.000 0.318 152 W C 1.710 178.298 176.519 0.116 0.000 1.227 152 W CA 2.170 59.586 57.345 0.118 0.000 1.269 152 W CB -0.104 29.532 29.460 0.294 0.000 1.155 152 W HN 0.380 nan 8.180 nan 0.000 0.484 153 E N 0.252 120.528 120.200 0.127 0.000 2.152 153 E HA -0.117 4.336 4.350 0.173 0.000 0.192 153 E C 2.266 178.831 176.600 -0.059 0.000 0.983 153 E CA 1.306 57.707 56.400 0.003 0.000 0.818 153 E CB -0.769 29.005 29.700 0.124 0.000 0.758 153 E HN 0.346 nan 8.360 nan 0.000 0.467 154 A N 0.699 123.507 122.820 -0.021 0.000 1.898 154 A HA -0.115 4.309 4.320 0.173 0.000 0.216 154 A C 2.189 179.731 177.584 -0.069 0.000 1.181 154 A CA 2.654 54.671 52.037 -0.033 0.000 0.620 154 A CB -0.185 18.810 19.000 -0.009 0.000 0.819 154 A HN 0.394 nan 8.150 nan 0.000 0.442 155 T N -6.173 108.327 114.554 -0.089 0.000 3.236 155 T HA 0.225 4.679 4.350 0.173 0.000 0.265 155 T C 1.914 176.523 174.700 -0.152 0.000 0.912 155 T CA 1.064 63.108 62.100 -0.093 0.000 0.946 155 T CB -0.714 68.131 68.868 -0.037 0.000 1.241 155 T HN 0.390 nan 8.240 nan 0.000 0.513 156 G N 1.780 110.488 108.800 -0.154 0.000 2.418 156 G HA2 -0.136 3.928 3.960 0.173 0.000 0.217 156 G HA3 -0.136 3.928 3.960 0.173 0.000 0.217 156 G C 1.510 175.975 174.900 -0.724 0.000 1.158 156 G CA 1.128 46.125 45.100 -0.173 0.000 0.771 156 G HN 0.561 nan 8.290 nan 0.000 0.545 157 K N 0.443 120.085 120.400 -1.264 0.000 2.001 157 K HA 0.045 4.469 4.320 0.173 0.000 0.208 157 K C 2.873 179.135 176.600 -0.564 0.000 1.048 157 K CA 1.153 56.618 56.287 -1.370 0.000 0.932 157 K CB -0.315 31.500 32.500 -1.142 0.000 0.715 157 K HN 0.190 nan 8.250 nan 0.000 0.437 158 A N 1.167 123.760 122.820 -0.378 0.000 1.908 158 A HA -0.168 4.256 4.320 0.173 0.000 0.218 158 A C 2.315 179.805 177.584 -0.156 0.000 1.181 158 A CA 2.077 53.989 52.037 -0.209 0.000 0.627 158 A CB -0.838 18.070 19.000 -0.153 0.000 0.818 158 A HN 0.502 nan 8.150 nan 0.000 0.445 159 A N -0.122 122.606 122.820 -0.153 0.000 1.865 159 A HA 0.111 4.535 4.320 0.173 0.000 0.217 159 A C 2.548 180.098 177.584 -0.057 0.000 1.191 159 A CA 2.364 54.353 52.037 -0.080 0.000 0.623 159 A CB -1.164 17.810 19.000 -0.044 0.000 0.826 159 A HN 1.161 nan 8.150 nan 0.000 0.444 160 A N -0.403 122.370 122.820 -0.078 0.000 1.940 160 A HA -0.194 4.230 4.320 0.173 0.000 0.219 160 A C 1.898 179.476 177.584 -0.010 0.000 1.176 160 A CA 1.782 53.827 52.037 0.014 0.000 0.631 160 A CB -0.566 18.518 19.000 0.141 0.000 0.814 160 A HN 0.654 nan 8.150 nan 0.000 0.446 161 E N -0.228 119.934 120.200 -0.063 0.000 2.153 161 E HA -0.175 4.279 4.350 0.173 0.000 0.194 161 E C 1.918 178.495 176.600 -0.038 0.000 0.988 161 E CA 1.264 57.632 56.400 -0.053 0.000 0.811 161 E CB -0.108 29.544 29.700 -0.079 0.000 0.746 161 E HN 0.611 nan 8.360 nan 0.000 0.466 162 K N 0.541 120.919 120.400 -0.038 0.000 2.209 162 K HA -0.012 4.411 4.320 0.173 0.000 0.204 162 K C 0.789 177.382 176.600 -0.012 0.000 1.048 162 K CA 0.541 56.813 56.287 -0.024 0.000 0.940 162 K CB 0.058 32.544 32.500 -0.023 0.000 0.729 162 K HN 0.008 nan 8.250 nan 0.000 0.451 163 A N 1.598 124.415 122.820 -0.004 0.000 2.322 163 A HA 0.115 4.539 4.320 0.173 0.000 0.269 163 A C -0.095 177.489 177.584 -0.000 0.000 1.094 163 A CA -0.513 51.528 52.037 0.007 0.000 0.807 163 A CB 0.417 19.430 19.000 0.023 0.000 1.047 163 A HN 0.058 nan 8.150 nan 0.000 0.487 164 Q N 0.032 119.835 119.800 0.004 0.000 2.314 164 Q HA 0.141 4.584 4.340 0.173 0.000 0.258 164 Q C -0.306 175.690 176.000 -0.007 0.000 0.954 164 Q CA -0.033 55.769 55.803 -0.001 0.000 0.890 164 Q CB 1.281 30.024 28.738 0.010 0.000 1.210 164 Q HN 0.692 nan 8.270 nan 0.000 0.410 165 c N 4.265 122.842 118.600 -0.038 0.000 2.218 165 c HA 0.377 5.051 4.570 0.173 0.000 0.353 165 c C -0.066 174.019 174.090 -0.008 0.000 1.070 165 c CA -0.192 56.085 56.329 -0.086 0.000 1.497 165 c CB -1.474 40.899 42.510 -0.228 0.000 1.951 165 c HN 0.559 nan 8.230 nan 0.000 0.493 166 K N 4.052 124.495 120.400 0.071 0.000 2.427 166 K HA 0.457 4.881 4.320 0.173 0.000 0.252 166 K C 0.767 177.473 176.600 0.178 0.000 0.931 166 K CA -0.592 55.767 56.287 0.120 0.000 0.793 166 K CB 1.023 33.565 32.500 0.069 0.000 1.211 166 K HN 0.638 nan 8.250 nan 0.000 0.426 167 I N 0.883 121.565 120.570 0.187 0.000 3.456 167 I HA 0.072 4.346 4.170 0.173 0.000 0.291 167 I C 0.329 176.484 176.117 0.064 0.000 1.307 167 I CA 0.073 61.447 61.300 0.124 0.000 1.333 167 I CB -0.502 37.496 38.000 -0.003 0.000 1.032 167 I HN 0.663 nan 8.210 nan 0.000 0.506 168 S N 0.000 115.740 115.700 0.067 0.000 2.498 168 S HA 0.000 4.574 4.470 0.173 0.000 0.327 168 S CA 0.000 58.228 58.200 0.047 0.000 1.107 168 S CB 0.000 63.230 63.200 0.051 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517