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 3m7n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRFVMPGDRI GSAEEYVKGE GVYEEGGELF AAVAGKLIIK DRVAKVESIS DATA SEQUENCE PIPEIVKGDV VLGRVVDLRN SIALIEVSSK KGENRGPSNR GIGILHVSNV DATA SEQUENCE DEGYVKEISE AVGYLDILKA RVIGDNLRLS TKEEEMGVLR ALCSNCKTEM DATA SEQUENCE VREGDILKCP ECGRVEKRKI STDYGKGEW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 R N 2.500 123.049 120.500 0.081 0.000 2.290 2 R HA 0.210 4.551 4.340 0.002 0.000 0.197 2 R C 0.149 176.496 176.300 0.079 0.000 0.913 2 R CA -0.029 56.103 56.100 0.054 0.000 1.040 2 R CB 0.338 30.657 30.300 0.032 0.000 0.992 2 R HN 0.602 nan 8.270 nan 0.000 0.500 3 F N 2.279 122.222 119.950 -0.012 0.000 2.642 3 F HA 0.004 4.532 4.527 0.002 0.000 0.371 3 F C 0.087 175.883 175.800 -0.007 0.000 1.120 3 F CA -0.287 57.708 58.000 -0.007 0.000 1.331 3 F CB 0.561 39.559 39.000 -0.003 0.000 1.044 3 F HN -0.253 nan 8.300 nan 0.000 0.594 4 V N 5.618 124.971 119.914 -0.935 0.000 3.007 4 V HA 0.595 4.716 4.120 0.002 0.000 0.311 4 V C -0.743 174.762 176.094 -0.981 0.000 1.120 4 V CA -1.297 60.538 62.300 -0.775 0.000 0.980 4 V CB 2.008 33.629 31.823 -0.337 0.000 1.033 4 V HN 0.817 nan 8.190 nan 0.000 0.429 5 M N 3.553 122.817 119.600 -0.559 0.000 2.537 5 M HA 0.595 5.076 4.480 0.002 0.000 0.324 5 M C -2.721 173.510 176.300 -0.116 0.000 1.187 5 M CA -2.324 52.808 55.300 -0.279 0.000 0.993 5 M CB 1.799 34.335 32.600 -0.107 0.000 1.666 5 M HN 0.537 nan 8.290 nan 0.000 0.461 6 P HA 0.197 nan 4.420 nan 0.000 0.268 6 P C 0.678 178.011 177.300 0.056 0.000 1.205 6 P CA 0.722 63.842 63.100 0.033 0.000 0.771 6 P CB 0.742 32.465 31.700 0.038 0.000 0.858 7 G N 2.197 111.071 108.800 0.123 0.000 2.308 7 G HA2 -0.187 3.774 3.960 0.002 0.000 0.221 7 G HA3 -0.187 3.774 3.960 0.002 0.000 0.221 7 G C -0.125 174.890 174.900 0.192 0.000 1.032 7 G CA -0.216 44.936 45.100 0.087 0.000 0.623 7 G HN 0.524 nan 8.290 nan 0.000 0.506 8 D N 1.371 121.846 120.400 0.126 0.000 2.487 8 D HA 0.286 4.927 4.640 0.002 0.000 0.243 8 D C 0.979 177.358 176.300 0.132 0.000 1.154 8 D CA 0.136 54.194 54.000 0.096 0.000 0.876 8 D CB 0.522 41.306 40.800 -0.027 0.000 1.161 8 D HN 0.489 nan 8.370 nan 0.000 0.478 9 R N 3.173 123.722 120.500 0.081 0.000 2.401 9 R HA 0.120 4.461 4.340 0.002 0.000 0.299 9 R C 0.951 177.106 176.300 -0.241 0.000 1.064 9 R CA -0.172 55.803 56.100 -0.209 0.000 1.000 9 R CB 0.286 30.482 30.300 -0.174 0.000 0.973 9 R HN 0.499 nan 8.270 nan 0.000 0.438 10 I N 2.425 122.782 120.570 -0.354 0.000 2.556 10 I HA 0.209 4.380 4.170 0.002 0.000 0.251 10 I C 1.269 177.213 176.117 -0.290 0.000 1.105 10 I CA 0.913 62.028 61.300 -0.308 0.000 1.436 10 I CB 0.261 38.060 38.000 -0.335 0.000 1.139 10 I HN 0.852 nan 8.210 nan 0.000 0.438 11 G N -0.436 108.201 108.800 -0.272 0.000 2.392 11 G HA2 0.211 4.172 3.960 0.002 0.000 0.260 11 G HA3 0.211 4.172 3.960 0.002 0.000 0.260 11 G C -1.414 173.432 174.900 -0.090 0.000 1.226 11 G CA -0.041 45.008 45.100 -0.085 0.000 0.913 11 G HN 0.026 nan 8.290 nan 0.000 0.483 12 S N -0.452 115.271 115.700 0.039 0.000 2.578 12 S HA 0.610 5.082 4.470 0.002 0.000 0.283 12 S C 1.663 176.270 174.600 0.012 0.000 1.195 12 S CA 0.838 59.028 58.200 -0.017 0.000 1.050 12 S CB 1.322 64.509 63.200 -0.022 0.000 1.012 12 S HN 1.889 nan 8.310 nan 0.000 0.511 13 A N 3.421 126.228 122.820 -0.021 0.000 1.892 13 A HA -0.112 4.209 4.320 0.002 0.000 0.218 13 A C 1.905 179.485 177.584 -0.006 0.000 1.188 13 A CA 2.059 54.093 52.037 -0.006 0.000 0.631 13 A CB -1.048 17.948 19.000 -0.005 0.000 0.822 13 A HN 0.967 nan 8.150 nan 0.000 0.447 14 E N -0.473 119.711 120.200 -0.028 0.000 2.051 14 E HA -0.189 4.163 4.350 0.002 0.000 0.192 14 E C 2.056 178.593 176.600 -0.106 0.000 0.991 14 E CA 1.182 57.551 56.400 -0.052 0.000 0.799 14 E CB -0.224 29.445 29.700 -0.052 0.000 0.748 14 E HN 0.714 nan 8.360 nan 0.000 0.449 15 E N -0.310 119.801 120.200 -0.147 0.000 2.048 15 E HA -0.184 4.167 4.350 0.002 0.000 0.202 15 E C 0.003 176.259 176.600 -0.573 0.000 1.021 15 E CA 1.383 57.547 56.400 -0.394 0.000 0.825 15 E CB -0.049 29.416 29.700 -0.393 0.000 0.756 15 E HN 0.200 nan 8.360 nan 0.000 0.454 16 Y N -1.296 118.972 120.300 -0.054 0.000 2.562 16 Y HA 0.370 4.921 4.550 0.002 0.000 0.343 16 Y C -0.217 175.657 175.900 -0.042 0.000 1.025 16 Y CA -1.129 56.942 58.100 -0.048 0.000 1.082 16 Y CB 1.382 39.807 38.460 -0.059 0.000 1.264 16 Y HN -0.304 nan 8.280 nan 0.000 0.478 17 V N 2.502 122.493 119.914 0.128 0.000 2.432 17 V HA 0.153 4.275 4.120 0.002 0.000 0.275 17 V C 0.157 176.288 176.094 0.061 0.000 1.043 17 V CA -1.335 61.005 62.300 0.068 0.000 0.925 17 V CB 1.022 32.870 31.823 0.043 0.000 0.985 17 V HN 0.623 nan 8.190 nan 0.000 0.466 18 K N 3.865 124.289 120.400 0.040 0.000 2.430 18 K HA 0.188 4.509 4.320 0.002 0.000 0.280 18 K C 0.457 177.073 176.600 0.027 0.000 1.063 18 K CA 0.438 56.741 56.287 0.026 0.000 1.071 18 K CB 0.188 32.707 32.500 0.032 0.000 0.899 18 K HN 0.898 nan 8.250 nan 0.000 0.473 19 G N 3.064 111.875 108.800 0.018 0.000 2.990 19 G HA2 0.130 4.091 3.960 0.002 0.000 0.208 19 G HA3 0.130 4.091 3.960 0.002 0.000 0.208 19 G C -1.116 173.797 174.900 0.022 0.000 1.334 19 G CA -0.547 44.565 45.100 0.019 0.000 1.024 19 G HN 0.724 nan 8.290 nan 0.000 0.574 20 E N -0.396 119.816 120.200 0.019 0.000 2.344 20 E HA 0.411 4.763 4.350 0.002 0.000 0.270 20 E C 0.964 177.577 176.600 0.021 0.000 1.021 20 E CA 0.755 57.169 56.400 0.024 0.000 0.887 20 E CB 0.292 30.004 29.700 0.020 0.000 0.997 20 E HN 1.117 nan 8.360 nan 0.000 0.429 21 G N 2.597 111.419 108.800 0.036 0.000 2.157 21 G HA2 -0.211 3.750 3.960 0.002 0.000 0.239 21 G HA3 -0.211 3.750 3.960 0.002 0.000 0.239 21 G C -0.265 174.668 174.900 0.055 0.000 0.982 21 G CA 0.053 45.177 45.100 0.039 0.000 0.650 21 G HN 0.493 nan 8.290 nan 0.000 0.527 22 V N 0.486 120.440 119.914 0.067 0.000 2.876 22 V HA 0.815 4.936 4.120 0.002 0.000 0.312 22 V C -0.174 176.010 176.094 0.151 0.000 1.085 22 V CA -0.680 61.655 62.300 0.059 0.000 0.945 22 V CB 1.902 33.711 31.823 -0.023 0.000 1.017 22 V HN 0.767 nan 8.190 nan 0.000 0.428 23 Y N 0.431 120.775 120.300 0.075 0.000 2.634 23 Y HA 0.853 5.405 4.550 0.002 0.000 0.340 23 Y C -0.559 175.422 175.900 0.135 0.000 1.058 23 Y CA -1.069 57.082 58.100 0.085 0.000 1.081 23 Y CB 1.595 40.099 38.460 0.073 0.000 1.295 23 Y HN 0.588 nan 8.280 nan 0.000 0.487 24 E N 1.384 121.715 120.200 0.218 0.000 2.227 24 E HA 0.428 4.779 4.350 0.002 0.000 0.268 24 E C -1.731 175.039 176.600 0.285 0.000 0.907 24 E CA -0.662 55.817 56.400 0.132 0.000 0.786 24 E CB 2.153 31.908 29.700 0.092 0.000 1.191 24 E HN 0.884 nan 8.360 nan 0.000 0.411 25 E N 1.365 121.718 120.200 0.254 0.000 2.388 25 E HA 0.314 4.665 4.350 0.002 0.000 0.289 25 E C -0.593 176.136 176.600 0.214 0.000 0.944 25 E CA 0.100 56.658 56.400 0.264 0.000 0.792 25 E CB 1.086 30.989 29.700 0.340 0.000 1.239 25 E HN 0.776 nan 8.360 nan 0.000 0.412 26 G N 2.421 111.303 108.800 0.136 0.000 2.395 26 G HA2 -0.236 3.725 3.960 0.002 0.000 0.300 26 G HA3 -0.236 3.725 3.960 0.002 0.000 0.300 26 G C 0.922 175.868 174.900 0.077 0.000 0.998 26 G CA 1.171 46.331 45.100 0.100 0.000 1.046 26 G HN 1.381 nan 8.290 nan 0.000 0.513 27 G N -1.668 107.167 108.800 0.059 0.000 2.184 27 G HA2 -0.236 3.725 3.960 0.002 0.000 0.264 27 G HA3 -0.236 3.725 3.960 0.002 0.000 0.264 27 G C 0.133 175.022 174.900 -0.019 0.000 0.975 27 G CA 0.985 46.097 45.100 0.021 0.000 0.642 27 G HN 1.096 nan 8.290 nan 0.000 0.536 28 E N 0.050 120.232 120.200 -0.030 0.000 2.195 28 E HA 0.632 4.984 4.350 0.002 0.000 0.271 28 E C 0.227 176.605 176.600 -0.369 0.000 0.923 28 E CA -0.786 55.480 56.400 -0.224 0.000 0.790 28 E CB 1.759 31.265 29.700 -0.325 0.000 1.155 28 E HN 0.313 nan 8.360 nan 0.000 0.402 29 L N 2.637 123.573 121.223 -0.478 0.000 2.292 29 L HA 0.466 4.807 4.340 0.002 0.000 0.284 29 L C -0.430 175.959 176.870 -0.802 0.000 1.065 29 L CA -0.468 54.093 54.840 -0.465 0.000 0.806 29 L CB 0.209 42.114 42.059 -0.256 0.000 1.175 29 L HN 0.372 nan 8.230 nan 0.000 0.431 30 F N 0.674 120.303 119.950 -0.535 0.000 2.593 30 F HA 0.631 5.159 4.527 0.002 0.000 0.320 30 F C 0.460 176.050 175.800 -0.350 0.000 1.060 30 F CA -0.940 56.770 58.000 -0.484 0.000 0.940 30 F CB 1.520 40.148 39.000 -0.620 0.000 1.268 30 F HN 0.414 nan 8.300 nan 0.000 0.475 31 A N 0.638 123.476 122.820 0.029 0.000 2.488 31 A HA 0.526 4.848 4.320 0.002 0.000 0.249 31 A C 0.750 178.451 177.584 0.194 0.000 1.083 31 A CA 0.356 52.419 52.037 0.044 0.000 0.768 31 A CB 0.074 19.059 19.000 -0.024 0.000 1.017 31 A HN 1.028 nan 8.150 nan 0.000 0.496 32 A N 2.503 125.453 122.820 0.217 0.000 2.044 32 A HA 0.414 4.735 4.320 0.002 0.000 0.213 32 A C 0.930 178.571 177.584 0.095 0.000 1.169 32 A CA 1.306 53.487 52.037 0.239 0.000 0.724 32 A CB -0.446 18.689 19.000 0.226 0.000 0.840 32 A HN 1.810 nan 8.150 nan 0.000 0.463 33 V N -4.428 115.519 119.914 0.054 0.000 3.001 33 V HA 0.877 4.998 4.120 0.002 0.000 0.314 33 V C 0.060 176.142 176.094 -0.019 0.000 1.099 33 V CA -1.069 61.243 62.300 0.020 0.000 0.989 33 V CB 0.972 32.808 31.823 0.021 0.000 1.040 33 V HN 0.574 nan 8.190 nan 0.000 0.434 34 A N 0.924 123.735 122.820 -0.015 0.000 2.351 34 A HA 0.936 5.257 4.320 0.002 0.000 0.257 34 A C 0.825 178.401 177.584 -0.014 0.000 1.087 34 A CA 0.588 52.595 52.037 -0.049 0.000 0.798 34 A CB 0.129 19.163 19.000 0.058 0.000 1.033 34 A HN 2.783 nan 8.150 nan 0.000 0.488 35 G N 0.358 109.128 108.800 -0.050 0.000 2.302 35 G HA2 0.215 4.176 3.960 0.002 0.000 0.264 35 G HA3 0.215 4.176 3.960 0.002 0.000 0.264 35 G C -0.806 174.103 174.900 0.015 0.000 1.335 35 G CA -0.296 44.835 45.100 0.052 0.000 0.982 35 G HN 0.819 nan 8.290 nan 0.000 0.473 36 K N 0.734 121.156 120.400 0.037 0.000 2.248 36 K HA 0.521 4.843 4.320 0.002 0.000 0.281 36 K C 0.047 176.634 176.600 -0.021 0.000 1.054 36 K CA -0.607 55.697 56.287 0.028 0.000 0.903 36 K CB 0.783 33.309 32.500 0.044 0.000 1.077 36 K HN 0.471 nan 8.250 nan 0.000 0.474 37 L N 6.760 127.955 121.223 -0.047 0.000 2.367 37 L HA 0.288 4.630 4.340 0.002 0.000 0.275 37 L C -0.658 176.178 176.870 -0.056 0.000 1.129 37 L CA -0.054 54.741 54.840 -0.075 0.000 0.839 37 L CB 0.404 42.400 42.059 -0.106 0.000 1.133 37 L HN 0.661 nan 8.230 nan 0.000 0.453 38 I N 6.325 126.859 120.570 -0.061 0.000 2.534 38 I HA 0.350 4.522 4.170 0.002 0.000 0.288 38 I C -0.661 175.424 176.117 -0.052 0.000 1.077 38 I CA -0.413 60.862 61.300 -0.042 0.000 1.051 38 I CB 2.274 40.263 38.000 -0.019 0.000 1.234 38 I HN 0.461 nan 8.210 nan 0.000 0.425 39 I N 6.553 127.099 120.570 -0.039 0.000 2.390 39 I HA 0.359 4.530 4.170 0.002 0.000 0.283 39 I C -0.355 175.784 176.117 0.035 0.000 1.016 39 I CA -0.443 60.851 61.300 -0.009 0.000 1.151 39 I CB 1.361 39.350 38.000 -0.019 0.000 1.293 39 I HN 0.466 nan 8.210 nan 0.000 0.458 40 K N 6.477 126.901 120.400 0.039 0.000 2.426 40 K HA 0.254 4.575 4.320 0.002 0.000 0.254 40 K C -0.927 175.699 176.600 0.043 0.000 0.936 40 K CA -0.373 55.936 56.287 0.037 0.000 0.801 40 K CB 1.228 33.740 32.500 0.021 0.000 1.139 40 K HN 0.497 nan 8.250 nan 0.000 0.424 41 D N 3.970 124.394 120.400 0.040 0.000 2.699 41 D HA -0.182 4.459 4.640 0.002 0.000 0.239 41 D C -0.039 176.286 176.300 0.042 0.000 1.136 41 D CA 1.197 55.215 54.000 0.030 0.000 0.668 41 D CB -0.664 40.148 40.800 0.020 0.000 1.060 41 D HN 0.945 nan 8.370 nan 0.000 0.429 42 R N -3.256 117.287 120.500 0.072 0.000 3.977 42 R HA -0.243 4.098 4.340 0.002 0.000 0.428 42 R C 0.016 176.423 176.300 0.178 0.000 1.079 42 R CA 1.342 57.499 56.100 0.094 0.000 1.269 42 R CB -1.369 28.924 30.300 -0.013 0.000 1.856 42 R HN 0.257 nan 8.270 nan 0.000 0.551 43 V N 1.333 121.319 119.914 0.121 0.000 2.406 43 V HA 0.542 4.663 4.120 0.002 0.000 0.272 43 V C 0.653 176.784 176.094 0.062 0.000 1.043 43 V CA 0.067 62.420 62.300 0.089 0.000 0.915 43 V CB 1.433 33.284 31.823 0.046 0.000 0.988 43 V HN 0.277 nan 8.190 nan 0.000 0.466 44 A N 6.371 129.209 122.820 0.030 0.000 2.274 44 A HA 0.758 5.079 4.320 0.002 0.000 0.309 44 A C -0.073 177.478 177.584 -0.055 0.000 1.226 44 A CA -0.568 51.421 52.037 -0.080 0.000 0.853 44 A CB 0.523 19.398 19.000 -0.210 0.000 1.146 44 A HN 0.918 nan 8.150 nan 0.000 0.518 45 K N 0.885 121.250 120.400 -0.058 0.000 2.482 45 K HA 0.760 5.081 4.320 0.002 0.000 0.257 45 K C -1.907 174.666 176.600 -0.044 0.000 0.969 45 K CA -0.742 55.524 56.287 -0.035 0.000 0.842 45 K CB 2.159 34.651 32.500 -0.013 0.000 1.359 45 K HN 0.295 nan 8.250 nan 0.000 0.441 46 V N 1.867 121.764 119.914 -0.029 0.000 2.444 46 V HA 0.237 4.358 4.120 0.002 0.000 0.294 46 V C -0.775 175.313 176.094 -0.009 0.000 1.022 46 V CA -0.793 61.488 62.300 -0.030 0.000 0.850 46 V CB 1.361 33.160 31.823 -0.040 0.000 0.992 46 V HN 0.809 nan 8.190 nan 0.000 0.426 47 E N 2.474 122.672 120.200 -0.004 0.000 2.217 47 E HA 0.218 4.569 4.350 0.002 0.000 0.279 47 E C 0.132 176.743 176.600 0.018 0.000 1.068 47 E CA 0.008 56.413 56.400 0.010 0.000 0.882 47 E CB 1.076 30.784 29.700 0.014 0.000 1.039 47 E HN 0.642 nan 8.360 nan 0.000 0.418 48 S N 3.306 119.018 115.700 0.020 0.000 2.548 48 S HA 0.069 4.540 4.470 0.002 0.000 0.277 48 S C 1.349 175.971 174.600 0.037 0.000 1.315 48 S CA -0.683 57.533 58.200 0.026 0.000 1.050 48 S CB 0.354 63.568 63.200 0.023 0.000 0.918 48 S HN 0.575 nan 8.310 nan 0.000 0.497 49 I N 2.396 122.997 120.570 0.052 0.000 2.657 49 I HA 0.075 4.246 4.170 0.002 0.000 0.261 49 I C 0.867 177.008 176.117 0.039 0.000 1.212 49 I CA 0.720 62.054 61.300 0.056 0.000 1.453 49 I CB -0.254 37.794 38.000 0.079 0.000 1.092 49 I HN 0.409 nan 8.210 nan 0.000 0.452 50 S N 1.380 117.099 115.700 0.033 0.000 2.440 50 S HA 0.420 4.892 4.470 0.002 0.000 0.142 50 S C -2.420 172.194 174.600 0.022 0.000 1.578 50 S CA -1.048 57.167 58.200 0.025 0.000 1.260 50 S CB 0.313 63.528 63.200 0.025 0.000 1.407 50 S HN 0.036 nan 8.310 nan 0.000 0.392 51 P HA 0.181 nan 4.420 nan 0.000 0.266 51 P C -0.720 176.592 177.300 0.019 0.000 1.195 51 P CA 0.004 63.116 63.100 0.019 0.000 0.768 51 P CB 0.385 32.095 31.700 0.017 0.000 0.838 52 I N 4.876 125.458 120.570 0.019 0.000 2.312 52 I HA 0.239 4.410 4.170 0.002 0.000 0.290 52 I C -1.993 174.137 176.117 0.021 0.000 1.008 52 I CA -2.444 58.868 61.300 0.019 0.000 1.226 52 I CB 1.218 39.228 38.000 0.016 0.000 1.371 52 I HN 0.177 nan 8.210 nan 0.000 0.468 53 P HA 0.068 nan 4.420 nan 0.000 0.265 53 P C -0.655 176.661 177.300 0.027 0.000 1.193 53 P CA -0.013 63.104 63.100 0.028 0.000 0.765 53 P CB 0.565 32.287 31.700 0.036 0.000 0.823 54 E N 2.650 122.866 120.200 0.026 0.000 2.165 54 E HA 0.312 4.663 4.350 0.002 0.000 0.266 54 E C -0.423 176.195 176.600 0.029 0.000 0.889 54 E CA -0.733 55.682 56.400 0.025 0.000 0.756 54 E CB 1.128 30.841 29.700 0.022 0.000 1.131 54 E HN 0.400 nan 8.360 nan 0.000 0.411 55 I N 4.863 125.451 120.570 0.031 0.000 2.379 55 I HA 0.089 4.260 4.170 0.002 0.000 0.290 55 I C 0.398 176.533 176.117 0.029 0.000 1.063 55 I CA -0.237 61.084 61.300 0.035 0.000 1.351 55 I CB 0.561 38.583 38.000 0.036 0.000 1.410 55 I HN 0.204 nan 8.210 nan 0.000 0.505 56 V N 4.316 124.248 119.914 0.029 0.000 3.126 56 V HA 0.442 4.563 4.120 0.002 0.000 0.314 56 V C 0.017 176.126 176.094 0.026 0.000 1.138 56 V CA -1.277 61.038 62.300 0.025 0.000 1.034 56 V CB 1.843 33.679 31.823 0.022 0.000 1.075 56 V HN 0.734 nan 8.190 nan 0.000 0.442 57 K N 1.390 121.804 120.400 0.023 0.000 2.366 57 K HA 0.341 4.663 4.320 0.002 0.000 0.272 57 K C 0.975 177.589 176.600 0.023 0.000 1.151 57 K CA 1.443 57.743 56.287 0.023 0.000 1.173 57 K CB -0.567 31.945 32.500 0.019 0.000 0.853 57 K HN 1.635 nan 8.250 nan 0.000 0.473 58 G N 3.378 112.194 108.800 0.027 0.000 2.421 58 G HA2 -0.169 3.792 3.960 0.002 0.000 0.188 58 G HA3 -0.169 3.792 3.960 0.002 0.000 0.188 58 G C -0.376 174.544 174.900 0.033 0.000 1.001 58 G CA -0.326 44.790 45.100 0.027 0.000 0.693 58 G HN 0.644 nan 8.290 nan 0.000 0.479 59 D N 0.659 121.083 120.400 0.039 0.000 2.382 59 D HA 0.435 5.076 4.640 0.002 0.000 0.240 59 D C 0.554 176.895 176.300 0.069 0.000 1.146 59 D CA 0.177 54.207 54.000 0.050 0.000 0.897 59 D CB 1.877 42.709 40.800 0.054 0.000 1.197 59 D HN 0.130 nan 8.370 nan 0.000 0.432 60 V N 2.017 121.985 119.914 0.089 0.000 2.407 60 V HA 0.310 4.431 4.120 0.002 0.000 0.278 60 V C 0.482 176.719 176.094 0.238 0.000 1.037 60 V CA -0.479 61.904 62.300 0.139 0.000 0.900 60 V CB 1.690 33.587 31.823 0.124 0.000 0.983 60 V HN 0.209 nan 8.190 nan 0.000 0.459 61 V N 5.483 125.530 119.914 0.222 0.000 3.001 61 V HA 0.577 4.698 4.120 0.002 0.000 0.314 61 V C -0.851 175.250 176.094 0.012 0.000 1.099 61 V CA -0.802 61.602 62.300 0.173 0.000 0.989 61 V CB 2.364 34.228 31.823 0.069 0.000 1.040 61 V HN 0.706 nan 8.190 nan 0.000 0.434 62 L N 3.189 124.250 121.223 -0.271 0.000 2.325 62 L HA 0.936 5.277 4.340 0.002 0.000 0.281 62 L C 0.062 176.729 176.870 -0.339 0.000 1.004 62 L CA 0.528 55.007 54.840 -0.601 0.000 0.823 62 L CB 1.193 42.403 42.059 -1.415 0.000 1.236 62 L HN 0.749 nan 8.230 nan 0.000 0.415 63 G N 3.980 112.629 108.800 -0.251 0.000 2.694 63 G HA2 0.624 4.586 3.960 0.002 0.000 0.290 63 G HA3 0.624 4.586 3.960 0.002 0.000 0.290 63 G C -1.920 172.885 174.900 -0.159 0.000 1.386 63 G CA -0.894 44.104 45.100 -0.169 0.000 0.872 63 G HN 0.665 nan 8.290 nan 0.000 0.475 64 R N 0.252 120.671 120.500 -0.135 0.000 2.621 64 R HA 0.556 4.897 4.340 0.002 0.000 0.292 64 R C -0.910 175.316 176.300 -0.122 0.000 0.969 64 R CA -0.573 55.444 56.100 -0.138 0.000 0.887 64 R CB 2.008 32.214 30.300 -0.156 0.000 1.180 64 R HN 0.338 nan 8.270 nan 0.000 0.450 65 V N 5.742 125.583 119.914 -0.121 0.000 2.450 65 V HA 0.002 4.123 4.120 0.002 0.000 0.281 65 V C 1.336 177.328 176.094 -0.171 0.000 1.019 65 V CA 0.066 62.308 62.300 -0.097 0.000 1.062 65 V CB 0.804 32.594 31.823 -0.055 0.000 0.979 65 V HN 0.774 nan 8.190 nan 0.000 0.477 66 V N 0.100 119.962 119.914 -0.087 0.000 3.523 66 V HA 0.432 4.553 4.120 0.002 0.000 0.255 66 V C 0.309 176.494 176.094 0.153 0.000 1.226 66 V CA 0.585 62.844 62.300 -0.068 0.000 1.092 66 V CB 0.634 32.435 31.823 -0.038 0.000 0.817 66 V HN 0.775 nan 8.190 nan 0.000 0.458 67 D N -0.374 120.105 120.400 0.133 0.000 2.859 67 D HA 0.538 5.179 4.640 0.002 0.000 0.223 67 D C -1.432 174.927 176.300 0.098 0.000 1.218 67 D CA -0.301 53.789 54.000 0.149 0.000 0.850 67 D CB 2.176 43.023 40.800 0.079 0.000 1.656 67 D HN 0.207 nan 8.370 nan 0.000 0.484 68 L N 3.553 124.825 121.223 0.081 0.000 2.333 68 L HA 0.601 4.942 4.340 0.002 0.000 0.280 68 L C 0.684 177.553 176.870 -0.002 0.000 1.004 68 L CA -0.803 54.057 54.840 0.034 0.000 0.820 68 L CB 1.489 43.572 42.059 0.040 0.000 1.247 68 L HN 0.263 nan 8.230 nan 0.000 0.416 69 R N 1.697 122.184 120.500 -0.022 0.000 2.936 69 R HA 0.407 4.748 4.340 0.002 0.000 0.218 69 R C 0.627 176.896 176.300 -0.051 0.000 1.528 69 R CA -0.671 55.407 56.100 -0.037 0.000 1.005 69 R CB 0.031 30.304 30.300 -0.044 0.000 2.099 69 R HN 0.555 nan 8.270 nan 0.000 0.527 70 N N 0.359 119.023 118.700 -0.060 0.000 2.085 70 N HA -0.145 4.597 4.740 0.002 0.000 0.191 70 N C 1.434 176.882 175.510 -0.104 0.000 1.058 70 N CA 1.747 54.758 53.050 -0.065 0.000 0.849 70 N CB -0.045 38.412 38.487 -0.050 0.000 1.038 70 N HN 0.495 nan 8.380 nan 0.000 0.434 71 S N -0.054 115.543 115.700 -0.172 0.000 2.497 71 S HA 0.249 4.720 4.470 0.002 0.000 0.218 71 S C 0.772 175.046 174.600 -0.543 0.000 1.023 71 S CA -0.280 57.705 58.200 -0.357 0.000 0.913 71 S CB 0.114 63.075 63.200 -0.399 0.000 0.800 71 S HN 0.103 nan 8.310 nan 0.000 0.505 72 I N 2.194 122.566 120.570 -0.329 0.000 2.440 72 I HA 0.613 4.785 4.170 0.002 0.000 0.294 72 I C -0.039 176.014 176.117 -0.106 0.000 0.995 72 I CA -0.715 60.457 61.300 -0.214 0.000 1.306 72 I CB 1.624 39.561 38.000 -0.105 0.000 1.407 72 I HN 0.307 nan 8.210 nan 0.000 0.501 73 A N 7.317 130.100 122.820 -0.062 0.000 2.374 73 A HA 0.681 5.002 4.320 0.002 0.000 0.305 73 A C -0.901 176.680 177.584 -0.005 0.000 1.053 73 A CA -0.563 51.461 52.037 -0.022 0.000 0.726 73 A CB 1.046 20.038 19.000 -0.013 0.000 1.229 73 A HN 0.641 nan 8.150 nan 0.000 0.431 74 L N 2.975 124.201 121.223 0.005 0.000 2.260 74 L HA 0.422 4.763 4.340 0.002 0.000 0.289 74 L C -1.008 175.860 176.870 -0.004 0.000 1.057 74 L CA -0.350 54.493 54.840 0.005 0.000 0.811 74 L CB 0.693 42.759 42.059 0.012 0.000 1.184 74 L HN 0.537 nan 8.230 nan 0.000 0.429 75 I N 2.930 123.493 120.570 -0.012 0.000 2.406 75 I HA 0.165 4.336 4.170 0.002 0.000 0.290 75 I C 0.364 176.459 176.117 -0.036 0.000 0.999 75 I CA -0.206 61.075 61.300 -0.031 0.000 1.124 75 I CB 1.811 39.793 38.000 -0.030 0.000 1.289 75 I HN 0.519 nan 8.210 nan 0.000 0.441 76 E N 6.087 126.255 120.200 -0.053 0.000 2.029 76 E HA 0.234 4.585 4.350 0.002 0.000 0.276 76 E C -1.032 175.531 176.600 -0.062 0.000 1.163 76 E CA -0.366 56.003 56.400 -0.052 0.000 0.909 76 E CB 0.666 30.330 29.700 -0.061 0.000 1.046 76 E HN 0.391 nan 8.360 nan 0.000 0.406 77 V N 4.537 124.424 119.914 -0.045 0.000 2.470 77 V HA 0.002 4.123 4.120 0.002 0.000 0.276 77 V C 1.157 177.224 176.094 -0.045 0.000 1.040 77 V CA 0.506 62.778 62.300 -0.047 0.000 1.008 77 V CB 1.009 32.820 31.823 -0.020 0.000 0.990 77 V HN 0.767 nan 8.190 nan 0.000 0.477 78 S N 1.959 117.618 115.700 -0.068 0.000 2.604 78 S HA 0.310 4.781 4.470 0.002 0.000 0.235 78 S C 0.477 175.063 174.600 -0.023 0.000 1.043 78 S CA -0.168 58.000 58.200 -0.053 0.000 0.997 78 S CB 0.587 63.739 63.200 -0.081 0.000 0.956 78 S HN 0.547 nan 8.310 nan 0.000 0.535 79 S N 0.628 116.320 115.700 -0.013 0.000 2.556 79 S HA 0.564 5.035 4.470 0.002 0.000 0.271 79 S C -1.660 173.055 174.600 0.191 0.000 1.135 79 S CA -0.840 57.420 58.200 0.100 0.000 0.858 79 S CB 2.202 65.499 63.200 0.161 0.000 1.114 79 S HN 0.412 nan 8.310 nan 0.000 0.468 80 K N 1.944 122.483 120.400 0.231 0.000 2.358 80 K HA 0.361 4.683 4.320 0.002 0.000 0.260 80 K C -0.539 176.197 176.600 0.226 0.000 0.956 80 K CA -0.625 55.791 56.287 0.215 0.000 0.834 80 K CB 1.017 33.582 32.500 0.109 0.000 1.102 80 K HN 0.552 nan 8.250 nan 0.000 0.431 81 K N 2.277 122.792 120.400 0.192 0.000 2.485 81 K HA 0.029 4.350 4.320 0.002 0.000 0.277 81 K C 0.578 177.087 176.600 -0.152 0.000 0.990 81 K CA 1.605 57.761 56.287 -0.218 0.000 0.994 81 K CB 0.257 32.556 32.500 -0.336 0.000 0.906 81 K HN 0.876 nan 8.250 nan 0.000 0.488 82 G N 2.442 111.105 108.800 -0.228 0.000 2.176 82 G HA2 -0.250 3.711 3.960 0.002 0.000 0.253 82 G HA3 -0.250 3.711 3.960 0.002 0.000 0.253 82 G C -0.410 174.449 174.900 -0.068 0.000 0.979 82 G CA 0.341 45.361 45.100 -0.134 0.000 0.641 82 G HN 0.639 nan 8.290 nan 0.000 0.530 83 E N -0.457 119.721 120.200 -0.036 0.000 2.317 83 E HA 0.262 4.613 4.350 0.002 0.000 0.270 83 E C 0.592 177.214 176.600 0.036 0.000 0.899 83 E CA -0.546 55.857 56.400 0.004 0.000 0.814 83 E CB 0.751 30.462 29.700 0.017 0.000 1.296 83 E HN 0.277 nan 8.360 nan 0.000 0.404 84 N N 1.510 120.227 118.700 0.028 0.000 2.244 84 N HA -0.116 4.625 4.740 0.002 0.000 0.183 84 N C 0.886 176.426 175.510 0.050 0.000 1.016 84 N CA 0.474 53.552 53.050 0.047 0.000 0.866 84 N CB 0.165 38.671 38.487 0.031 0.000 0.980 84 N HN 0.182 nan 8.380 nan 0.000 0.430 85 R N 1.752 122.275 120.500 0.038 0.000 2.537 85 R HA 0.098 4.439 4.340 0.002 0.000 0.280 85 R C 0.115 176.439 176.300 0.040 0.000 1.058 85 R CA -0.013 56.107 56.100 0.033 0.000 1.057 85 R CB 0.378 30.693 30.300 0.025 0.000 0.973 85 R HN -0.046 nan 8.270 nan 0.000 0.438 86 G N 5.254 114.074 108.800 0.033 0.000 2.272 86 G HA2 0.168 4.129 3.960 0.002 0.000 0.247 86 G HA3 0.168 4.129 3.960 0.002 0.000 0.247 86 G C -2.246 172.672 174.900 0.029 0.000 1.272 86 G CA -0.962 44.157 45.100 0.032 0.000 0.921 86 G HN 0.553 nan 8.290 nan 0.000 0.495 87 P HA 0.084 nan 4.420 nan 0.000 0.271 87 P C 1.118 178.431 177.300 0.021 0.000 1.218 87 P CA -0.207 62.911 63.100 0.030 0.000 0.780 87 P CB 1.187 32.908 31.700 0.036 0.000 0.901 88 S N 1.439 117.150 115.700 0.018 0.000 2.402 88 S HA -0.143 4.328 4.470 0.002 0.000 0.229 88 S C 1.000 175.607 174.600 0.012 0.000 1.021 88 S CA 0.934 59.142 58.200 0.013 0.000 0.974 88 S CB -0.947 62.261 63.200 0.013 0.000 0.800 88 S HN 0.572 nan 8.310 nan 0.000 0.484 89 N N 1.389 120.098 118.700 0.014 0.000 2.558 89 N HA 0.171 4.912 4.740 0.002 0.000 0.281 89 N C -0.255 175.262 175.510 0.011 0.000 1.219 89 N CA -0.389 52.669 53.050 0.013 0.000 0.942 89 N CB -0.477 38.019 38.487 0.015 0.000 1.241 89 N HN 0.300 nan 8.380 nan 0.000 0.511 90 R N -0.282 120.224 120.500 0.009 0.000 2.758 90 R HA 0.368 4.710 4.340 0.002 0.000 0.263 90 R C 0.600 176.900 176.300 0.000 0.000 1.010 90 R CA 1.110 57.212 56.100 0.003 0.000 1.114 90 R CB 0.218 30.518 30.300 -0.000 0.000 0.985 90 R HN 0.579 nan 8.270 nan 0.000 0.439 91 G N 1.295 110.092 108.800 -0.004 0.000 2.360 91 G HA2 0.144 4.105 3.960 0.002 0.000 0.276 91 G HA3 0.144 4.105 3.960 0.002 0.000 0.276 91 G C -1.589 173.306 174.900 -0.007 0.000 1.256 91 G CA -0.870 44.227 45.100 -0.004 0.000 0.890 91 G HN 0.329 nan 8.290 nan 0.000 0.486 92 I N 1.846 122.414 120.570 -0.003 0.000 2.331 92 I HA 0.587 4.759 4.170 0.002 0.000 0.292 92 I C 0.772 176.890 176.117 0.002 0.000 0.998 92 I CA -0.362 60.936 61.300 -0.003 0.000 1.267 92 I CB 0.485 38.486 38.000 0.001 0.000 1.386 92 I HN 0.753 nan 8.210 nan 0.000 0.476 93 G N 6.950 115.750 108.800 0.001 0.000 2.544 93 G HA2 0.654 4.615 3.960 0.002 0.000 0.313 93 G HA3 0.654 4.615 3.960 0.002 0.000 0.313 93 G C -0.614 174.294 174.900 0.012 0.000 1.316 93 G CA -0.463 44.642 45.100 0.009 0.000 0.944 93 G HN 0.467 nan 8.290 nan 0.000 0.489 94 I N 2.399 122.982 120.570 0.022 0.000 2.416 94 I HA 0.238 4.409 4.170 0.002 0.000 0.288 94 I C 0.012 176.155 176.117 0.043 0.000 1.051 94 I CA -0.299 61.018 61.300 0.029 0.000 1.375 94 I CB 1.394 39.417 38.000 0.039 0.000 1.407 94 I HN 0.113 nan 8.210 nan 0.000 0.516 95 L N 6.817 128.061 121.223 0.035 0.000 2.307 95 L HA 0.457 4.798 4.340 0.002 0.000 0.284 95 L C -0.477 176.429 176.870 0.061 0.000 1.023 95 L CA -0.528 54.343 54.840 0.053 0.000 0.810 95 L CB 1.380 43.458 42.059 0.033 0.000 1.231 95 L HN 0.589 nan 8.230 nan 0.000 0.423 96 H N 2.736 121.819 119.070 0.021 0.000 2.533 96 H HA 0.186 4.743 4.556 0.002 0.000 0.343 96 H C 0.748 176.093 175.328 0.029 0.000 1.160 96 H CA -0.211 55.851 56.048 0.023 0.000 1.218 96 H CB 2.432 32.207 29.762 0.023 0.000 1.566 96 H HN 0.566 nan 8.280 nan 0.000 0.522 97 V N 1.562 121.592 119.914 0.194 0.000 2.469 97 V HA -0.221 3.900 4.120 0.002 0.000 0.251 97 V C 2.059 178.293 176.094 0.234 0.000 1.064 97 V CA 2.125 64.532 62.300 0.179 0.000 1.066 97 V CB -1.132 30.753 31.823 0.103 0.000 0.667 97 V HN 0.699 nan 8.190 nan 0.000 0.461 98 S N 1.214 117.106 115.700 0.320 0.000 2.368 98 S HA -0.136 4.336 4.470 0.002 0.000 0.225 98 S C 1.210 175.877 174.600 0.112 0.000 1.030 98 S CA 1.312 59.605 58.200 0.156 0.000 0.999 98 S CB -1.019 62.194 63.200 0.021 0.000 0.844 98 S HN 0.728 nan 8.310 nan 0.000 0.459 99 N N 1.564 120.332 118.700 0.113 0.000 3.188 99 N HA 0.367 5.108 4.740 0.002 0.000 0.279 99 N C -0.170 175.388 175.510 0.080 0.000 1.213 99 N CA 0.062 53.161 53.050 0.080 0.000 1.138 99 N CB 1.396 39.925 38.487 0.071 0.000 1.417 99 N HN 0.282 nan 8.380 nan 0.000 0.526 100 V N -0.282 119.677 119.914 0.075 0.000 3.261 100 V HA 0.086 4.207 4.120 0.002 0.000 0.212 100 V C 0.652 176.779 176.094 0.054 0.000 1.381 100 V CA 0.373 62.713 62.300 0.066 0.000 1.322 100 V CB 0.654 32.522 31.823 0.074 0.000 1.188 100 V HN 0.285 nan 8.190 nan 0.000 0.520 101 D N -1.186 119.246 120.400 0.054 0.000 2.497 101 D HA 0.172 4.813 4.640 0.002 0.000 0.256 101 D C 0.878 177.193 176.300 0.025 0.000 1.273 101 D CA 0.784 54.807 54.000 0.039 0.000 0.812 101 D CB 0.714 41.539 40.800 0.041 0.000 1.190 101 D HN 0.270 nan 8.370 nan 0.000 0.524 102 E N -1.262 118.953 120.200 0.025 0.000 3.916 102 E HA -0.145 4.206 4.350 0.002 0.000 0.331 102 E C 0.646 177.226 176.600 -0.034 0.000 0.729 102 E CA 1.337 57.736 56.400 -0.001 0.000 1.222 102 E CB -1.301 28.395 29.700 -0.007 0.000 1.633 102 E HN 0.427 nan 8.360 nan 0.000 0.437 103 G N -1.435 107.359 108.800 -0.008 0.000 3.271 103 G HA2 0.562 4.523 3.960 0.002 0.000 0.174 103 G HA3 0.562 4.523 3.960 0.002 0.000 0.174 103 G C -0.810 174.110 174.900 0.033 0.000 1.385 103 G CA -0.257 44.818 45.100 -0.042 0.000 0.979 103 G HN 0.119 nan 8.290 nan 0.000 0.610 104 Y N -0.707 119.603 120.300 0.017 0.000 2.373 104 Y HA 0.508 5.059 4.550 0.002 0.000 0.336 104 Y C -0.977 174.935 175.900 0.021 0.000 0.979 104 Y CA -0.870 57.242 58.100 0.020 0.000 1.080 104 Y CB 2.817 41.286 38.460 0.016 0.000 1.190 104 Y HN 0.155 nan 8.280 nan 0.000 0.446 105 V N 5.385 125.403 119.914 0.173 0.000 2.498 105 V HA 0.150 4.272 4.120 0.002 0.000 0.283 105 V C 0.044 176.147 176.094 0.014 0.000 1.015 105 V CA -0.970 61.375 62.300 0.076 0.000 0.867 105 V CB 1.231 33.099 31.823 0.075 0.000 1.025 105 V HN 0.855 nan 8.190 nan 0.000 0.441 106 K N 1.733 122.118 120.400 -0.025 0.000 1.967 106 K HA -0.034 4.288 4.320 0.002 0.000 0.212 106 K C 0.526 177.110 176.600 -0.026 0.000 1.044 106 K CA 0.927 57.184 56.287 -0.049 0.000 0.942 106 K CB 0.121 32.586 32.500 -0.059 0.000 0.726 106 K HN 0.464 nan 8.250 nan 0.000 0.440 107 E N 1.675 121.865 120.200 -0.016 0.000 2.463 107 E HA -0.068 4.284 4.350 0.002 0.000 0.248 107 E C 0.558 177.155 176.600 -0.006 0.000 1.106 107 E CA 0.065 56.458 56.400 -0.012 0.000 0.946 107 E CB 0.102 29.798 29.700 -0.006 0.000 0.971 107 E HN 0.225 nan 8.360 nan 0.000 0.478 108 I N 2.415 122.975 120.570 -0.016 0.000 2.700 108 I HA -0.236 3.935 4.170 0.002 0.000 0.261 108 I C 0.810 176.927 176.117 0.001 0.000 1.219 108 I CA 0.875 62.167 61.300 -0.014 0.000 1.463 108 I CB 0.263 38.237 38.000 -0.043 0.000 1.092 108 I HN 0.277 nan 8.210 nan 0.000 0.452 109 S N 0.188 115.889 115.700 0.002 0.000 2.754 109 S HA -0.022 4.450 4.470 0.002 0.000 0.223 109 S C 1.350 175.959 174.600 0.015 0.000 0.951 109 S CA 0.036 58.243 58.200 0.012 0.000 0.954 109 S CB -0.162 63.043 63.200 0.008 0.000 0.780 109 S HN 0.505 nan 8.310 nan 0.000 0.509 110 E N 0.437 120.646 120.200 0.015 0.000 2.452 110 E HA 0.251 4.602 4.350 0.002 0.000 0.197 110 E C 1.381 177.994 176.600 0.022 0.000 1.022 110 E CA 0.355 56.765 56.400 0.017 0.000 0.890 110 E CB 0.208 29.918 29.700 0.017 0.000 0.918 110 E HN 0.486 nan 8.360 nan 0.000 0.496 111 A N -0.128 122.708 122.820 0.026 0.000 2.048 111 A HA 0.257 4.578 4.320 0.002 0.000 0.197 111 A C -0.038 177.568 177.584 0.037 0.000 1.486 111 A CA -0.037 52.019 52.037 0.032 0.000 1.029 111 A CB 1.189 20.211 19.000 0.036 0.000 1.101 111 A HN 0.039 nan 8.150 nan 0.000 0.470 112 V N 0.510 120.444 119.914 0.034 0.000 2.524 112 V HA 0.676 4.797 4.120 0.002 0.000 0.297 112 V C 0.439 176.558 176.094 0.043 0.000 1.035 112 V CA -0.299 62.023 62.300 0.037 0.000 0.867 112 V CB 0.788 32.627 31.823 0.027 0.000 1.004 112 V HN 0.428 nan 8.190 nan 0.000 0.426 113 G N 1.744 110.576 108.800 0.054 0.000 2.642 113 G HA2 0.494 4.455 3.960 0.002 0.000 0.291 113 G HA3 0.494 4.455 3.960 0.002 0.000 0.291 113 G C -1.307 173.659 174.900 0.110 0.000 1.345 113 G CA -0.706 44.442 45.100 0.080 0.000 1.043 113 G HN 0.558 nan 8.290 nan 0.000 0.528 114 Y N 0.011 120.309 120.300 -0.003 0.000 2.359 114 Y HA 0.330 4.881 4.550 0.001 0.000 0.330 114 Y C 1.364 177.258 175.900 -0.009 0.000 1.143 114 Y CA -0.016 58.079 58.100 -0.008 0.000 1.318 114 Y CB 0.402 38.857 38.460 -0.009 0.000 1.234 114 Y HN 0.446 nan 8.280 nan 0.000 0.522 115 L N 2.467 123.384 121.223 -0.510 0.000 5.081 115 L HA -0.322 4.019 4.340 0.002 0.000 0.423 115 L C -0.503 176.255 176.870 -0.187 0.000 1.019 115 L CA 0.594 55.192 54.840 -0.403 0.000 1.223 115 L CB -1.242 40.617 42.059 -0.333 0.000 1.940 115 L HN 0.616 nan 8.230 nan 0.000 0.675 116 D N 1.272 121.604 120.400 -0.114 0.000 2.425 116 D HA 0.354 4.995 4.640 0.002 0.000 0.247 116 D C 0.540 176.780 176.300 -0.100 0.000 1.147 116 D CA 0.188 54.149 54.000 -0.065 0.000 0.879 116 D CB 0.863 41.659 40.800 -0.008 0.000 1.179 116 D HN 0.163 nan 8.370 nan 0.000 0.456 117 I N 3.085 123.584 120.570 -0.119 0.000 2.416 117 I HA 0.173 4.344 4.170 0.002 0.000 0.288 117 I C 0.406 176.439 176.117 -0.140 0.000 1.051 117 I CA -0.246 60.960 61.300 -0.156 0.000 1.375 117 I CB 0.645 38.530 38.000 -0.192 0.000 1.407 117 I HN 0.138 nan 8.210 nan 0.000 0.516 118 L N 7.411 128.549 121.223 -0.143 0.000 2.309 118 L HA 0.610 4.951 4.340 0.002 0.000 0.261 118 L C -1.010 175.786 176.870 -0.123 0.000 1.021 118 L CA -0.756 54.028 54.840 -0.093 0.000 0.823 118 L CB 2.087 44.113 42.059 -0.055 0.000 1.366 118 L HN 0.545 nan 8.230 nan 0.000 0.423 119 K N 3.007 123.379 120.400 -0.047 0.000 2.579 119 K HA 0.806 5.127 4.320 0.002 0.000 0.250 119 K C -1.819 174.806 176.600 0.042 0.000 0.952 119 K CA -0.351 55.932 56.287 -0.007 0.000 0.857 119 K CB 1.741 34.286 32.500 0.076 0.000 1.123 119 K HN 0.793 nan 8.250 nan 0.000 0.433 120 A N 3.617 126.462 122.820 0.042 0.000 2.435 120 A HA 0.690 5.011 4.320 0.002 0.000 0.296 120 A C -1.347 176.278 177.584 0.068 0.000 1.147 120 A CA -0.980 51.087 52.037 0.049 0.000 0.775 120 A CB 1.584 20.601 19.000 0.028 0.000 1.340 120 A HN 0.809 nan 8.150 nan 0.000 0.427 121 R N 0.377 120.912 120.500 0.059 0.000 2.664 121 R HA 0.627 4.968 4.340 0.002 0.000 0.286 121 R C -1.327 175.001 176.300 0.046 0.000 0.967 121 R CA -0.481 55.654 56.100 0.058 0.000 0.933 121 R CB 1.561 31.892 30.300 0.052 0.000 1.146 121 R HN 0.526 nan 8.270 nan 0.000 0.468 122 V N 6.068 126.009 119.914 0.045 0.000 2.686 122 V HA 0.138 4.259 4.120 0.002 0.000 0.295 122 V C 1.195 177.308 176.094 0.032 0.000 1.055 122 V CA 0.099 62.422 62.300 0.037 0.000 1.050 122 V CB 1.278 33.122 31.823 0.036 0.000 0.984 122 V HN 0.847 nan 8.190 nan 0.000 0.482 123 I N 0.457 121.044 120.570 0.029 0.000 4.730 123 I HA 0.670 4.841 4.170 0.002 0.000 0.332 123 I C 0.645 176.774 176.117 0.021 0.000 1.299 123 I CA 0.141 61.455 61.300 0.025 0.000 1.294 123 I CB 0.913 38.928 38.000 0.025 0.000 1.317 123 I HN 0.646 nan 8.210 nan 0.000 0.457 124 G N 0.677 109.490 108.800 0.022 0.000 2.682 124 G HA2 0.411 4.372 3.960 0.002 0.000 0.290 124 G HA3 0.411 4.372 3.960 0.002 0.000 0.290 124 G C -1.673 173.239 174.900 0.020 0.000 1.425 124 G CA -0.452 44.660 45.100 0.020 0.000 0.807 124 G HN -0.013 nan 8.290 nan 0.000 0.482 125 D N -0.447 119.964 120.400 0.018 0.000 2.325 125 D HA 0.084 4.725 4.640 0.002 0.000 0.237 125 D C 0.707 177.019 176.300 0.019 0.000 1.328 125 D CA 0.673 54.684 54.000 0.018 0.000 0.918 125 D CB 0.120 40.929 40.800 0.016 0.000 1.156 125 D HN 0.526 nan 8.370 nan 0.000 0.485 126 N N -1.150 117.560 118.700 0.018 0.000 2.753 126 N HA -0.235 4.506 4.740 0.002 0.000 0.251 126 N C -0.198 175.323 175.510 0.019 0.000 1.097 126 N CA 0.520 53.581 53.050 0.018 0.000 0.786 126 N CB -1.457 37.042 38.487 0.019 0.000 1.137 126 N HN 0.484 nan 8.380 nan 0.000 0.566 127 L N -2.732 118.503 121.223 0.020 0.000 3.608 127 L HA -0.292 4.049 4.340 0.002 0.000 0.422 127 L C 0.606 177.490 176.870 0.024 0.000 1.260 127 L CA 0.523 55.375 54.840 0.021 0.000 0.889 127 L CB -1.035 41.033 42.059 0.016 0.000 1.821 127 L HN 0.430 nan 8.230 nan 0.000 0.884 128 R N 1.251 121.768 120.500 0.027 0.000 2.404 128 R HA 0.402 4.743 4.340 0.002 0.000 0.315 128 R C -0.004 176.317 176.300 0.035 0.000 1.032 128 R CA -0.047 56.073 56.100 0.034 0.000 0.992 128 R CB 0.415 30.734 30.300 0.032 0.000 0.959 128 R HN 0.339 nan 8.270 nan 0.000 0.428 129 L N 2.221 123.468 121.223 0.040 0.000 2.358 129 L HA 0.582 4.923 4.340 0.002 0.000 0.268 129 L C 0.125 177.023 176.870 0.047 0.000 1.032 129 L CA -0.775 54.089 54.840 0.039 0.000 0.805 129 L CB 1.864 43.941 42.059 0.031 0.000 1.253 129 L HN 0.619 nan 8.230 nan 0.000 0.452 130 S N -1.071 114.655 115.700 0.044 0.000 2.552 130 S HA 0.534 5.005 4.470 0.002 0.000 0.272 130 S C -0.397 174.231 174.600 0.045 0.000 1.150 130 S CA -0.013 58.215 58.200 0.047 0.000 0.849 130 S CB 1.785 65.011 63.200 0.043 0.000 1.113 130 S HN 0.757 nan 8.310 nan 0.000 0.458 131 T N -0.045 114.538 114.554 0.047 0.000 3.541 131 T HA 0.338 4.689 4.350 0.002 0.000 0.309 131 T C 0.359 175.085 174.700 0.044 0.000 0.973 131 T CA -0.482 61.646 62.100 0.047 0.000 0.993 131 T CB -0.188 68.708 68.868 0.048 0.000 1.206 131 T HN 0.558 nan 8.240 nan 0.000 0.489 132 K N 1.538 121.962 120.400 0.040 0.000 2.633 132 K HA 0.033 4.355 4.320 0.002 0.000 0.193 132 K C 0.255 176.872 176.600 0.030 0.000 1.033 132 K CA 0.652 56.959 56.287 0.033 0.000 0.980 132 K CB 0.024 32.541 32.500 0.028 0.000 0.800 132 K HN 0.666 nan 8.250 nan 0.000 0.493 133 E N 0.412 120.632 120.200 0.035 0.000 2.202 133 E HA 0.091 4.442 4.350 0.002 0.000 0.272 133 E C 0.311 176.933 176.600 0.037 0.000 0.951 133 E CA -0.575 55.845 56.400 0.033 0.000 0.813 133 E CB 1.437 31.159 29.700 0.036 0.000 1.151 133 E HN -0.026 nan 8.360 nan 0.000 0.398 134 E N 1.538 121.757 120.200 0.032 0.000 2.160 134 E HA -0.234 4.118 4.350 0.002 0.000 0.195 134 E C 1.441 178.069 176.600 0.046 0.000 0.991 134 E CA 1.159 57.580 56.400 0.034 0.000 0.810 134 E CB 0.121 29.837 29.700 0.027 0.000 0.742 134 E HN 0.606 nan 8.360 nan 0.000 0.466 135 E N -0.491 119.737 120.200 0.048 0.000 2.418 135 E HA -0.081 4.271 4.350 0.002 0.000 0.197 135 E C 0.337 176.983 176.600 0.077 0.000 1.026 135 E CA 0.187 56.623 56.400 0.060 0.000 0.862 135 E CB 0.287 30.019 29.700 0.053 0.000 0.799 135 E HN 0.019 nan 8.360 nan 0.000 0.518 136 M N -0.374 119.267 119.600 0.070 0.000 2.513 136 M HA 0.485 4.966 4.480 0.002 0.000 0.291 136 M C 0.719 177.063 176.300 0.073 0.000 1.190 136 M CA 0.066 55.411 55.300 0.075 0.000 0.960 136 M CB 0.703 33.341 32.600 0.064 0.000 1.517 136 M HN 0.108 nan 8.290 nan 0.000 0.499 137 G N -0.369 108.472 108.800 0.068 0.000 2.462 137 G HA2 0.012 3.973 3.960 0.002 0.000 0.685 137 G HA3 0.012 3.973 3.960 0.002 0.000 0.685 137 G C -1.143 173.808 174.900 0.084 0.000 1.295 137 G CA -1.051 44.092 45.100 0.071 0.000 0.941 137 G HN 0.650 nan 8.290 nan 0.000 0.554 138 V N 0.646 120.622 119.914 0.104 0.000 2.681 138 V HA 0.104 4.225 4.120 0.002 0.000 0.306 138 V C 1.771 177.987 176.094 0.204 0.000 1.077 138 V CA 1.415 63.796 62.300 0.135 0.000 1.224 138 V CB 0.770 32.710 31.823 0.195 0.000 0.879 138 V HN 0.670 nan 8.190 nan 0.000 0.494 139 L N 3.888 125.088 121.223 -0.038 0.000 2.575 139 L HA 0.358 4.699 4.340 0.002 0.000 0.228 139 L C 1.046 177.335 176.870 -0.968 0.000 1.075 139 L CA 0.316 54.987 54.840 -0.281 0.000 0.867 139 L CB 0.244 42.194 42.059 -0.181 0.000 1.097 139 L HN 0.635 nan 8.230 nan 0.000 0.485 140 R N 0.843 120.929 120.500 -0.690 0.000 2.658 140 R HA 0.535 4.876 4.340 0.002 0.000 0.287 140 R C -1.894 174.313 176.300 -0.155 0.000 1.209 140 R CA -0.103 55.629 56.100 -0.614 0.000 1.046 140 R CB 1.529 31.609 30.300 -0.367 0.000 1.247 140 R HN -0.047 nan 8.270 nan 0.000 0.405 141 A N 5.541 128.422 122.820 0.101 0.000 2.340 141 A HA 0.713 5.034 4.320 0.002 0.000 0.331 141 A C -0.836 176.809 177.584 0.103 0.000 1.140 141 A CA -0.706 51.422 52.037 0.151 0.000 0.801 141 A CB 1.220 20.367 19.000 0.245 0.000 1.234 141 A HN 0.604 nan 8.150 nan 0.000 0.469 142 L N 1.425 122.685 121.223 0.061 0.000 2.317 142 L HA 0.353 4.695 4.340 0.002 0.000 0.281 142 L C 0.345 177.248 176.870 0.056 0.000 1.024 142 L CA -0.733 54.137 54.840 0.050 0.000 0.810 142 L CB 1.532 43.610 42.059 0.031 0.000 1.240 142 L HN 0.869 nan 8.230 nan 0.000 0.427 143 C N 1.698 121.027 119.300 0.048 0.000 2.634 143 C HA 0.006 4.467 4.460 0.002 0.000 0.417 143 C C 1.993 177.008 174.990 0.042 0.000 1.334 143 C CA -0.080 58.963 59.018 0.041 0.000 1.829 143 C CB 0.446 28.205 27.740 0.032 0.000 2.665 143 C HN 0.971 nan 8.230 nan 0.000 0.614 144 S N 3.320 119.042 115.700 0.038 0.000 2.399 144 S HA -0.139 4.332 4.470 0.002 0.000 0.231 144 S C 1.556 176.172 174.600 0.027 0.000 1.022 144 S CA 1.900 60.121 58.200 0.036 0.000 0.983 144 S CB -0.404 62.811 63.200 0.026 0.000 0.803 144 S HN 0.922 nan 8.310 nan 0.000 0.480 145 N N 1.198 119.910 118.700 0.021 0.000 2.236 145 N HA -0.067 4.674 4.740 0.002 0.000 0.195 145 N C 1.849 177.370 175.510 0.018 0.000 1.048 145 N CA 1.707 54.766 53.050 0.016 0.000 0.927 145 N CB -0.599 37.895 38.487 0.012 0.000 1.112 145 N HN 0.489 nan 8.380 nan 0.000 0.482 146 C N -0.198 119.113 119.300 0.018 0.000 2.539 146 C HA 0.398 4.859 4.460 0.002 0.000 0.271 146 C C 0.764 175.767 174.990 0.021 0.000 1.412 146 C CA -0.488 58.540 59.018 0.017 0.000 1.729 146 C CB -1.104 26.645 27.740 0.015 0.000 1.739 146 C HN 0.482 nan 8.230 nan 0.000 0.570 147 K N -0.651 119.766 120.400 0.027 0.000 3.529 147 K HA -0.170 4.151 4.320 0.002 0.000 0.313 147 K C 0.272 176.888 176.600 0.027 0.000 1.316 147 K CA 1.545 57.851 56.287 0.031 0.000 0.988 147 K CB -2.658 29.860 32.500 0.031 0.000 1.252 147 K HN 0.668 nan 8.250 nan 0.000 0.438 148 T N 1.992 116.561 114.554 0.025 0.000 2.932 148 T HA -0.002 4.349 4.350 0.002 0.000 0.312 148 T C 0.558 175.277 174.700 0.032 0.000 1.071 148 T CA -0.014 62.100 62.100 0.024 0.000 1.128 148 T CB 0.753 69.635 68.868 0.023 0.000 0.984 148 T HN 0.181 nan 8.240 nan 0.000 0.549 149 E N 3.197 123.415 120.200 0.029 0.000 2.415 149 E HA 0.063 4.415 4.350 0.002 0.000 0.260 149 E C -0.280 176.360 176.600 0.067 0.000 1.016 149 E CA -0.085 56.340 56.400 0.041 0.000 0.924 149 E CB 0.333 30.047 29.700 0.023 0.000 0.961 149 E HN 0.479 nan 8.360 nan 0.000 0.459 150 M N 3.972 123.634 119.600 0.103 0.000 2.211 150 M HA 0.162 4.643 4.480 0.002 0.000 0.356 150 M C -0.441 175.958 176.300 0.165 0.000 1.216 150 M CA -0.613 54.753 55.300 0.109 0.000 1.134 150 M CB 1.430 34.084 32.600 0.091 0.000 1.564 150 M HN 0.294 nan 8.290 nan 0.000 0.463 151 V N 3.189 123.164 119.914 0.102 0.000 2.904 151 V HA 0.373 4.494 4.120 0.002 0.000 0.305 151 V C 0.259 176.374 176.094 0.035 0.000 1.067 151 V CA -0.706 61.659 62.300 0.110 0.000 1.044 151 V CB 1.514 33.376 31.823 0.064 0.000 1.050 151 V HN 0.778 nan 8.190 nan 0.000 0.475 152 R N 2.036 122.553 120.500 0.029 0.000 2.404 152 R HA 0.473 4.814 4.340 0.002 0.000 0.291 152 R C -0.506 175.767 176.300 -0.046 0.000 1.025 152 R CA -0.352 55.688 56.100 -0.099 0.000 0.991 152 R CB 0.798 31.029 30.300 -0.116 0.000 1.053 152 R HN 0.869 nan 8.270 nan 0.000 0.479 153 E N 3.128 123.287 120.200 -0.068 0.000 2.409 153 E HA 0.257 4.608 4.350 0.002 0.000 0.259 153 E C 0.002 176.577 176.600 -0.041 0.000 0.932 153 E CA 0.196 56.574 56.400 -0.037 0.000 0.809 153 E CB 1.067 30.750 29.700 -0.027 0.000 1.341 153 E HN 0.931 nan 8.360 nan 0.000 0.405 154 G N 4.853 113.635 108.800 -0.029 0.000 2.677 154 G HA2 -0.381 3.580 3.960 0.002 0.000 0.321 154 G HA3 -0.381 3.580 3.960 0.002 0.000 0.321 154 G C 0.202 175.080 174.900 -0.037 0.000 1.181 154 G CA 0.728 45.812 45.100 -0.025 0.000 0.965 154 G HN 0.707 nan 8.290 nan 0.000 0.548 155 D N 0.047 120.423 120.400 -0.040 0.000 2.891 155 D HA 0.633 5.274 4.640 0.002 0.000 0.312 155 D C 0.181 176.444 176.300 -0.061 0.000 1.354 155 D CA -0.306 53.666 54.000 -0.047 0.000 0.838 155 D CB 0.568 41.351 40.800 -0.028 0.000 1.117 155 D HN 0.515 nan 8.370 nan 0.000 0.473 156 I N -0.092 120.428 120.570 -0.085 0.000 3.021 156 I HA 0.389 4.560 4.170 0.002 0.000 0.305 156 I C -1.594 174.447 176.117 -0.126 0.000 1.434 156 I CA -0.960 60.286 61.300 -0.090 0.000 0.969 156 I CB 2.301 40.269 38.000 -0.053 0.000 1.328 156 I HN 0.025 nan 8.210 nan 0.000 0.486 157 L N 3.720 124.872 121.223 -0.119 0.000 2.356 157 L HA 0.581 4.923 4.340 0.002 0.000 0.277 157 L C -0.447 176.392 176.870 -0.051 0.000 0.996 157 L CA -0.597 54.168 54.840 -0.123 0.000 0.822 157 L CB 1.924 43.876 42.059 -0.177 0.000 1.256 157 L HN 0.420 nan 8.230 nan 0.000 0.413 158 K N 2.366 122.749 120.400 -0.029 0.000 2.427 158 K HA 0.396 4.717 4.320 0.002 0.000 0.252 158 K C -1.093 175.512 176.600 0.009 0.000 0.931 158 K CA -0.605 55.678 56.287 -0.008 0.000 0.793 158 K CB 2.338 34.833 32.500 -0.009 0.000 1.211 158 K HN 0.733 nan 8.250 nan 0.000 0.426 159 C N 6.494 125.802 119.300 0.013 0.000 2.624 159 C HA 0.304 4.765 4.460 0.002 0.000 0.397 159 C C -1.156 173.844 174.990 0.016 0.000 1.331 159 C CA -1.749 57.281 59.018 0.020 0.000 1.716 159 C CB -0.174 27.578 27.740 0.019 0.000 2.452 159 C HN 0.632 nan 8.230 nan 0.000 0.586 160 P HA -0.005 nan 4.420 nan 0.000 0.259 160 P C 0.331 177.639 177.300 0.014 0.000 1.307 160 P CA 1.226 64.336 63.100 0.016 0.000 0.768 160 P CB -0.060 31.652 31.700 0.020 0.000 1.199 161 E N -2.178 118.030 120.200 0.013 0.000 2.646 161 E HA 0.021 4.372 4.350 0.002 0.000 0.207 161 E C 1.053 177.659 176.600 0.010 0.000 0.922 161 E CA -0.014 56.392 56.400 0.011 0.000 1.482 161 E CB -0.146 29.561 29.700 0.011 0.000 1.509 161 E HN 0.108 nan 8.360 nan 0.000 0.831 162 C N -0.774 118.532 119.300 0.011 0.000 3.019 162 C HA 0.525 4.987 4.460 0.002 0.000 0.295 162 C C 1.949 176.943 174.990 0.007 0.000 1.256 162 C CA 1.205 60.228 59.018 0.009 0.000 1.706 162 C CB -0.571 27.175 27.740 0.011 0.000 2.153 162 C HN 0.699 nan 8.230 nan 0.000 0.618 163 G N 1.539 110.344 108.800 0.007 0.000 2.507 163 G HA2 -0.361 3.600 3.960 0.002 0.000 0.240 163 G HA3 -0.361 3.600 3.960 0.002 0.000 0.240 163 G C 0.608 175.510 174.900 0.004 0.000 1.119 163 G CA 0.603 45.706 45.100 0.005 0.000 0.664 163 G HN 0.906 nan 8.290 nan 0.000 0.516 164 R N 0.634 121.137 120.500 0.005 0.000 2.644 164 R HA 0.287 4.628 4.340 0.002 0.000 0.265 164 R C -0.393 175.909 176.300 0.003 0.000 0.985 164 R CA 0.796 56.898 56.100 0.004 0.000 1.097 164 R CB 0.144 30.448 30.300 0.006 0.000 0.931 164 R HN 0.282 nan 8.270 nan 0.000 0.419 165 V N 3.872 123.785 119.914 -0.001 0.000 2.680 165 V HA 0.352 4.473 4.120 0.002 0.000 0.309 165 V C -0.586 175.505 176.094 -0.005 0.000 1.052 165 V CA -0.643 61.654 62.300 -0.006 0.000 0.908 165 V CB 2.024 33.840 31.823 -0.011 0.000 1.001 165 V HN 0.872 nan 8.190 nan 0.000 0.431 166 E N 2.528 122.723 120.200 -0.008 0.000 2.312 166 E HA 0.618 4.969 4.350 0.002 0.000 0.267 166 E C -1.112 175.476 176.600 -0.020 0.000 0.894 166 E CA -0.956 55.441 56.400 -0.006 0.000 0.773 166 E CB 3.132 32.837 29.700 0.008 0.000 1.241 166 E HN 0.506 nan 8.360 nan 0.000 0.432 167 K N 1.859 122.251 120.400 -0.014 0.000 2.375 167 K HA 0.552 4.874 4.320 0.002 0.000 0.249 167 K C -1.274 175.320 176.600 -0.009 0.000 0.942 167 K CA -0.664 55.609 56.287 -0.022 0.000 0.806 167 K CB 1.537 34.027 32.500 -0.017 0.000 1.227 167 K HN 0.686 nan 8.250 nan 0.000 0.430 168 R N 1.181 121.672 120.500 -0.014 0.000 2.765 168 R HA 0.222 4.563 4.340 0.002 0.000 0.277 168 R C -1.243 175.062 176.300 0.008 0.000 1.028 168 R CA -1.218 54.886 56.100 0.008 0.000 0.860 168 R CB 0.199 30.514 30.300 0.024 0.000 1.270 168 R HN 0.239 nan 8.270 nan 0.000 0.484 169 K N 2.157 122.573 120.400 0.027 0.000 2.255 169 K HA 0.086 4.407 4.320 0.002 0.000 0.269 169 K C -0.128 176.499 176.600 0.046 0.000 1.158 169 K CA 0.507 56.815 56.287 0.034 0.000 1.155 169 K CB -0.518 32.008 32.500 0.044 0.000 0.889 169 K HN 0.424 nan 8.250 nan 0.000 0.440 170 I N 2.216 122.799 120.570 0.023 0.000 2.352 170 I HA -0.038 4.133 4.170 0.002 0.000 0.290 170 I C 1.059 177.223 176.117 0.079 0.000 1.036 170 I CA -0.214 61.106 61.300 0.033 0.000 1.336 170 I CB 1.113 39.071 38.000 -0.070 0.000 1.407 170 I HN 0.358 nan 8.210 nan 0.000 0.497 171 S N 3.885 119.672 115.700 0.146 0.000 2.549 171 S HA 0.027 4.498 4.470 0.002 0.000 0.279 171 S C 1.552 176.233 174.600 0.135 0.000 1.321 171 S CA -0.281 57.997 58.200 0.131 0.000 1.054 171 S CB 0.869 64.152 63.200 0.139 0.000 0.899 171 S HN 0.817 nan 8.310 nan 0.000 0.497 172 T N 1.288 115.899 114.554 0.095 0.000 2.996 172 T HA -0.084 4.267 4.350 0.002 0.000 0.271 172 T C 0.672 175.432 174.700 0.101 0.000 1.126 172 T CA 1.342 63.491 62.100 0.082 0.000 1.103 172 T CB -0.263 68.640 68.868 0.058 0.000 0.870 172 T HN 0.612 nan 8.240 nan 0.000 0.528 173 D N -0.466 120.008 120.400 0.123 0.000 2.379 173 D HA 0.142 4.783 4.640 0.002 0.000 0.208 173 D C 0.042 176.426 176.300 0.140 0.000 1.065 173 D CA -0.418 53.654 54.000 0.119 0.000 0.848 173 D CB -0.341 40.530 40.800 0.119 0.000 0.949 173 D HN 0.585 nan 8.370 nan 0.000 0.509 174 Y N 1.352 121.676 120.300 0.040 0.000 2.916 174 Y HA 0.056 4.607 4.550 0.001 0.000 0.344 174 Y C 1.622 177.538 175.900 0.027 0.000 1.282 174 Y CA 1.305 59.422 58.100 0.029 0.000 1.604 174 Y CB 0.147 38.619 38.460 0.020 0.000 1.207 174 Y HN 0.259 nan 8.280 nan 0.000 0.561 175 G N 4.254 113.005 108.800 -0.082 0.000 2.159 175 G HA2 -0.343 3.619 3.960 0.002 0.000 0.256 175 G HA3 -0.343 3.619 3.960 0.002 0.000 0.256 175 G C 0.958 175.880 174.900 0.037 0.000 0.977 175 G CA 0.457 45.567 45.100 0.017 0.000 0.652 175 G HN 0.673 nan 8.290 nan 0.000 0.531 176 K N 0.199 120.623 120.400 0.040 0.000 2.400 176 K HA 0.354 4.675 4.320 0.002 0.000 0.194 176 K C 1.832 178.455 176.600 0.039 0.000 1.033 176 K CA 0.486 56.801 56.287 0.048 0.000 1.021 176 K CB 0.052 32.588 32.500 0.061 0.000 0.808 176 K HN 1.294 nan 8.250 nan 0.000 0.505 177 G N 2.288 111.105 108.800 0.028 0.000 2.249 177 G HA2 -0.277 3.684 3.960 0.002 0.000 0.273 177 G HA3 -0.277 3.684 3.960 0.002 0.000 0.273 177 G C -0.552 174.402 174.900 0.089 0.000 1.036 177 G CA 0.536 45.661 45.100 0.041 0.000 0.824 177 G HN 0.407 nan 8.290 nan 0.000 0.504 178 E N -1.316 118.961 120.200 0.128 0.000 2.390 178 E HA 0.626 4.977 4.350 0.002 0.000 0.280 178 E C -0.168 176.601 176.600 0.282 0.000 0.992 178 E CA -0.969 55.530 56.400 0.166 0.000 0.790 178 E CB 1.905 31.642 29.700 0.062 0.000 1.248 178 E HN 0.511 nan 8.360 nan 0.000 0.447 179 W N 0.000 121.292 121.300 -0.014 0.000 2.388 179 W HA 0.000 4.661 4.660 0.001 0.000 0.303 179 W CA 0.000 57.339 57.345 -0.010 0.000 1.226 179 W CB 0.000 29.450 29.460 -0.016 0.000 1.126 179 W HN 0.000 nan 8.180 nan 0.000 0.535