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 1dbf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMIRGIRGAT TVERDTEEEI LQKTKQLLEK IIEENHTKPE DVVQMLLSAT DATA SEQUENCE PDLHAVFPAK AVRELSGWQY VPVTCMQEMD VTGGLKKCIR VMMTVQTDVP DATA SEQUENCE QDQIRHVYLE KAVVLRPDLS LTKNTEL 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 M N 2.576 122.177 119.600 0.002 0.000 2.241 2 M HA 0.755 5.234 4.480 -0.001 0.000 0.335 2 M C -0.955 175.350 176.300 0.008 0.000 1.122 2 M CA -0.918 54.386 55.300 0.006 0.000 1.164 2 M CB 0.657 33.262 32.600 0.008 0.000 1.459 2 M HN 0.595 nan 8.290 nan 0.000 0.461 3 I N 1.361 121.938 120.570 0.012 0.000 2.646 3 I HA 0.754 4.923 4.170 -0.001 0.000 0.299 3 I C -1.063 175.069 176.117 0.026 0.000 1.036 3 I CA -0.944 60.366 61.300 0.017 0.000 1.074 3 I CB 2.075 40.084 38.000 0.015 0.000 1.258 3 I HN 0.479 nan 8.210 nan 0.000 0.430 4 R N 3.233 123.753 120.500 0.033 0.000 2.651 4 R HA 0.510 4.849 4.340 -0.001 0.000 0.278 4 R C -0.531 175.806 176.300 0.062 0.000 1.010 4 R CA -0.806 55.322 56.100 0.047 0.000 0.896 4 R CB 2.111 32.438 30.300 0.044 0.000 1.211 4 R HN 1.011 nan 8.270 nan 0.000 0.456 5 G N 2.323 111.173 108.800 0.083 0.000 2.390 5 G HA2 0.506 4.466 3.960 -0.001 0.000 0.270 5 G HA3 0.506 4.466 3.960 -0.001 0.000 0.270 5 G C -0.066 174.937 174.900 0.171 0.000 1.211 5 G CA -0.442 44.720 45.100 0.103 0.000 0.842 5 G HN 0.418 nan 8.290 nan 0.000 0.519 6 I N 2.337 122.993 120.570 0.143 0.000 2.406 6 I HA 0.404 4.573 4.170 -0.001 0.000 0.290 6 I C -0.161 176.072 176.117 0.192 0.000 0.999 6 I CA -1.025 60.374 61.300 0.165 0.000 1.124 6 I CB 1.867 39.889 38.000 0.036 0.000 1.289 6 I HN 0.170 nan 8.210 nan 0.000 0.441 7 R N 3.615 124.328 120.500 0.355 0.000 2.540 7 R HA 0.806 5.146 4.340 -0.001 0.000 0.287 7 R C -0.121 176.153 176.300 -0.044 0.000 0.980 7 R CA -0.662 55.509 56.100 0.118 0.000 0.966 7 R CB 1.987 32.300 30.300 0.020 0.000 1.106 7 R HN 0.910 nan 8.270 nan 0.000 0.480 8 G N -0.593 108.151 108.800 -0.094 0.000 2.695 8 G HA2 0.729 4.688 3.960 -0.001 0.000 0.290 8 G HA3 0.729 4.688 3.960 -0.001 0.000 0.290 8 G C -1.783 173.071 174.900 -0.077 0.000 1.410 8 G CA -0.300 44.661 45.100 -0.231 0.000 0.844 8 G HN 0.637 nan 8.290 nan 0.000 0.478 9 A N -0.513 122.284 122.820 -0.038 0.000 2.574 9 A HA 0.928 5.247 4.320 -0.001 0.000 0.297 9 A C -0.579 177.055 177.584 0.084 0.000 1.062 9 A CA -0.142 51.960 52.037 0.108 0.000 0.686 9 A CB 1.979 21.136 19.000 0.262 0.000 1.285 9 A HN 1.427 nan 8.150 nan 0.000 0.403 10 T N -0.273 114.312 114.554 0.051 0.000 2.787 10 T HA 0.850 5.199 4.350 -0.001 0.000 0.297 10 T C -0.666 174.046 174.700 0.020 0.000 1.221 10 T CA 0.411 62.530 62.100 0.032 0.000 1.006 10 T CB 1.744 70.614 68.868 0.003 0.000 1.328 10 T HN 1.823 nan 8.240 nan 0.000 0.509 11 T N -0.915 113.644 114.554 0.009 0.000 2.883 11 T HA 0.787 5.136 4.350 -0.001 0.000 0.296 11 T C -0.416 174.279 174.700 -0.009 0.000 1.117 11 T CA -0.577 61.522 62.100 -0.001 0.000 1.006 11 T CB 1.097 69.966 68.868 0.001 0.000 1.191 11 T HN 0.995 nan 8.240 nan 0.000 0.508 12 V N -0.538 119.367 119.914 -0.016 0.000 2.815 12 V HA 0.651 4.770 4.120 -0.001 0.000 0.314 12 V C 0.739 176.823 176.094 -0.017 0.000 1.064 12 V CA -0.884 61.405 62.300 -0.019 0.000 0.952 12 V CB 1.830 33.638 31.823 -0.025 0.000 1.020 12 V HN 0.917 nan 8.190 nan 0.000 0.439 13 E N 1.682 121.874 120.200 -0.015 0.000 2.158 13 E HA 0.061 4.410 4.350 -0.001 0.000 0.191 13 E C 0.287 176.878 176.600 -0.013 0.000 0.982 13 E CA 0.852 57.245 56.400 -0.012 0.000 0.823 13 E CB 0.150 29.844 29.700 -0.010 0.000 0.766 13 E HN 0.773 nan 8.360 nan 0.000 0.468 14 R N 0.272 120.762 120.500 -0.016 0.000 2.707 14 R HA 0.279 4.618 4.340 -0.001 0.000 0.272 14 R C -1.041 175.246 176.300 -0.021 0.000 1.011 14 R CA -0.744 55.347 56.100 -0.015 0.000 0.893 14 R CB 0.245 30.539 30.300 -0.010 0.000 1.233 14 R HN -0.230 nan 8.270 nan 0.000 0.464 15 D N 1.940 122.328 120.400 -0.020 0.000 2.508 15 D HA 0.117 4.756 4.640 -0.001 0.000 0.224 15 D C -0.662 175.627 176.300 -0.018 0.000 1.171 15 D CA 0.225 54.208 54.000 -0.029 0.000 1.006 15 D CB 0.250 41.036 40.800 -0.024 0.000 1.073 15 D HN 0.558 nan 8.370 nan 0.000 0.513 16 T N -0.930 113.611 114.554 -0.021 0.000 2.907 16 T HA 0.305 4.654 4.350 -0.001 0.000 0.292 16 T C 0.994 175.681 174.700 -0.021 0.000 1.043 16 T CA -0.882 61.209 62.100 -0.016 0.000 1.003 16 T CB 1.804 70.664 68.868 -0.012 0.000 1.084 16 T HN 0.213 nan 8.240 nan 0.000 0.483 17 E N 0.248 120.438 120.200 -0.017 0.000 2.077 17 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 17 E C 1.718 178.309 176.600 -0.015 0.000 0.989 17 E CA 1.063 57.453 56.400 -0.017 0.000 0.800 17 E CB 0.006 29.700 29.700 -0.009 0.000 0.746 17 E HN 0.711 nan 8.360 nan 0.000 0.452 18 E N 0.947 121.139 120.200 -0.013 0.000 2.085 18 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 18 E C 1.835 178.424 176.600 -0.017 0.000 0.994 18 E CA 1.386 57.778 56.400 -0.013 0.000 0.801 18 E CB -0.013 29.680 29.700 -0.012 0.000 0.743 18 E HN 0.411 nan 8.360 nan 0.000 0.453 19 E N -0.014 120.176 120.200 -0.018 0.000 2.047 19 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 19 E C 2.422 179.008 176.600 -0.024 0.000 0.987 19 E CA 0.919 57.307 56.400 -0.020 0.000 0.799 19 E CB -0.146 29.542 29.700 -0.019 0.000 0.752 19 E HN 0.288 nan 8.360 nan 0.000 0.449 20 I N 1.268 121.822 120.570 -0.026 0.000 2.194 20 I HA -0.320 3.849 4.170 -0.001 0.000 0.246 20 I C 2.399 178.502 176.117 -0.024 0.000 1.093 20 I CA 1.153 62.436 61.300 -0.028 0.000 1.355 20 I CB -0.260 37.719 38.000 -0.035 0.000 1.046 20 I HN 0.131 nan 8.210 nan 0.000 0.413 21 L N -0.167 121.043 121.223 -0.021 0.000 2.072 21 L HA -0.213 4.126 4.340 -0.001 0.000 0.205 21 L C 2.692 179.543 176.870 -0.032 0.000 1.079 21 L CA 1.301 56.127 54.840 -0.022 0.000 0.752 21 L CB -0.619 41.431 42.059 -0.016 0.000 0.906 21 L HN 0.351 nan 8.230 nan 0.000 0.436 22 Q N 0.179 119.962 119.800 -0.030 0.000 2.084 22 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 22 Q C 2.082 178.059 176.000 -0.039 0.000 0.978 22 Q CA 1.372 57.154 55.803 -0.034 0.000 0.844 22 Q CB 0.249 28.971 28.738 -0.027 0.000 0.898 22 Q HN 0.221 nan 8.270 nan 0.000 0.426 23 K N -0.305 120.075 120.400 -0.034 0.000 2.167 23 K HA -0.004 4.315 4.320 -0.001 0.000 0.203 23 K C 2.064 178.638 176.600 -0.043 0.000 1.052 23 K CA 1.278 57.544 56.287 -0.034 0.000 0.956 23 K CB -0.563 31.922 32.500 -0.026 0.000 0.735 23 K HN 0.219 nan 8.250 nan 0.000 0.451 24 T N 1.553 116.081 114.554 -0.043 0.000 2.746 24 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 24 T C 1.892 176.544 174.700 -0.081 0.000 1.039 24 T CA 1.475 63.544 62.100 -0.052 0.000 1.142 24 T CB 0.003 68.849 68.868 -0.038 0.000 0.866 24 T HN 0.289 nan 8.240 nan 0.000 0.444 25 K N 0.862 121.212 120.400 -0.083 0.000 2.057 25 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 25 K C 2.379 178.908 176.600 -0.119 0.000 1.049 25 K CA 1.356 57.574 56.287 -0.115 0.000 0.931 25 K CB -0.094 32.349 32.500 -0.095 0.000 0.714 25 K HN 0.374 nan 8.250 nan 0.000 0.440 26 Q N 0.394 120.142 119.800 -0.086 0.000 2.124 26 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 26 Q C 2.170 178.117 176.000 -0.088 0.000 0.977 26 Q CA 1.276 57.031 55.803 -0.079 0.000 0.850 26 Q CB -0.108 28.596 28.738 -0.056 0.000 0.901 26 Q HN 0.261 nan 8.270 nan 0.000 0.429 27 L N 0.562 121.734 121.223 -0.084 0.000 2.017 27 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 27 L C 2.059 178.859 176.870 -0.116 0.000 1.073 27 L CA 1.420 56.208 54.840 -0.086 0.000 0.745 27 L CB -0.660 41.357 42.059 -0.070 0.000 0.894 27 L HN 0.220 nan 8.230 nan 0.000 0.432 28 L N -0.109 121.025 121.223 -0.148 0.000 2.017 28 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 28 L C 2.390 179.121 176.870 -0.233 0.000 1.073 28 L CA 1.881 56.590 54.840 -0.218 0.000 0.745 28 L CB -0.881 40.985 42.059 -0.321 0.000 0.894 28 L HN 0.435 nan 8.230 nan 0.000 0.432 29 E N -0.665 119.409 120.200 -0.210 0.000 2.085 29 E HA -0.297 4.053 4.350 -0.001 0.000 0.194 29 E C 2.115 178.640 176.600 -0.124 0.000 0.994 29 E CA 1.413 57.709 56.400 -0.173 0.000 0.801 29 E CB -0.107 29.510 29.700 -0.140 0.000 0.743 29 E HN 0.291 nan 8.360 nan 0.000 0.453 30 K N 1.251 121.586 120.400 -0.109 0.000 2.097 30 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 30 K C 1.813 178.357 176.600 -0.093 0.000 1.050 30 K CA 0.912 57.145 56.287 -0.091 0.000 0.938 30 K CB -0.176 32.278 32.500 -0.077 0.000 0.718 30 K HN 0.077 nan 8.250 nan 0.000 0.442 31 I N 0.297 120.807 120.570 -0.099 0.000 2.208 31 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 31 I C 2.086 178.170 176.117 -0.056 0.000 1.097 31 I CA 1.338 62.588 61.300 -0.082 0.000 1.363 31 I CB -0.331 37.625 38.000 -0.074 0.000 1.051 31 I HN 0.112 nan 8.210 nan 0.000 0.413 32 I N 0.491 121.026 120.570 -0.058 0.000 2.226 32 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 32 I C 2.754 178.838 176.117 -0.055 0.000 1.100 32 I CA 1.375 62.675 61.300 0.000 0.000 1.374 32 I CB -0.453 37.555 38.000 0.013 0.000 1.057 32 I HN 0.316 nan 8.210 nan 0.000 0.413 33 E N 1.430 121.570 120.200 -0.100 0.000 2.047 33 E HA -0.243 4.106 4.350 -0.001 0.000 0.191 33 E C 1.894 178.351 176.600 -0.237 0.000 0.987 33 E CA 1.468 57.768 56.400 -0.167 0.000 0.799 33 E CB 0.004 29.628 29.700 -0.127 0.000 0.752 33 E HN 0.556 nan 8.360 nan 0.000 0.449 34 E N -0.095 120.021 120.200 -0.140 0.000 2.208 34 E HA -0.066 4.283 4.350 -0.001 0.000 0.193 34 E C 1.511 178.084 176.600 -0.045 0.000 0.988 34 E CA 0.511 56.849 56.400 -0.103 0.000 0.828 34 E CB 0.023 29.682 29.700 -0.068 0.000 0.763 34 E HN 0.269 nan 8.360 nan 0.000 0.478 35 N N 0.113 118.797 118.700 -0.027 0.000 2.236 35 N HA -0.001 4.738 4.740 -0.001 0.000 0.196 35 N C -0.646 174.976 175.510 0.187 0.000 1.114 35 N CA 0.179 53.272 53.050 0.073 0.000 0.859 35 N CB 0.504 39.005 38.487 0.023 0.000 0.982 35 N HN 0.156 nan 8.380 nan 0.000 0.493 36 H N -0.570 118.511 119.070 0.018 0.000 2.770 36 H HA -0.117 4.438 4.556 -0.001 0.000 0.309 36 H C -0.570 174.788 175.328 0.050 0.000 1.206 36 H CA 0.742 56.808 56.048 0.030 0.000 1.147 36 H CB -2.234 27.538 29.762 0.016 0.000 1.422 36 H HN -0.002 nan 8.280 nan 0.000 0.420 37 T N 1.333 115.977 114.554 0.149 0.000 2.780 37 T HA 0.327 4.676 4.350 -0.001 0.000 0.294 37 T C 0.748 175.552 174.700 0.173 0.000 0.949 37 T CA -0.676 61.519 62.100 0.159 0.000 1.074 37 T CB 1.067 70.061 68.868 0.209 0.000 0.910 37 T HN 0.220 nan 8.240 nan 0.000 0.501 38 K N 4.672 125.112 120.400 0.067 0.000 2.156 38 K HA 0.264 4.584 4.320 -0.001 0.000 0.271 38 K C -1.518 174.934 176.600 -0.247 0.000 0.995 38 K CA -2.265 54.010 56.287 -0.021 0.000 0.890 38 K CB 1.258 33.743 32.500 -0.026 0.000 1.073 38 K HN 0.237 nan 8.250 nan 0.000 0.454 39 P HA -0.197 nan 4.420 nan 0.000 0.216 39 P C 0.466 177.420 177.300 -0.577 0.000 1.150 39 P CA 1.417 63.799 63.100 -1.195 0.000 0.837 39 P CB 0.293 31.032 31.700 -1.601 0.000 0.786 40 E N -0.398 119.607 120.200 -0.326 0.000 2.265 40 E HA -0.144 4.205 4.350 -0.001 0.000 0.196 40 E C 0.929 177.442 176.600 -0.145 0.000 0.996 40 E CA 0.746 57.033 56.400 -0.188 0.000 0.832 40 E CB -0.285 29.343 29.700 -0.120 0.000 0.756 40 E HN 0.311 nan 8.360 nan 0.000 0.491 41 D N 0.018 120.333 120.400 -0.141 0.000 2.339 41 D HA 0.005 4.645 4.640 -0.001 0.000 0.217 41 D C -0.227 176.026 176.300 -0.078 0.000 1.050 41 D CA 0.206 54.156 54.000 -0.084 0.000 0.856 41 D CB 0.527 41.298 40.800 -0.049 0.000 0.922 41 D HN -0.065 nan 8.370 nan 0.000 0.518 42 V N 1.743 121.579 119.914 -0.129 0.000 2.408 42 V HA 0.006 4.125 4.120 -0.001 0.000 0.267 42 V C 1.823 177.891 176.094 -0.043 0.000 1.047 42 V CA -0.259 61.997 62.300 -0.073 0.000 0.937 42 V CB 1.560 33.318 31.823 -0.108 0.000 0.999 42 V HN -0.113 nan 8.190 nan 0.000 0.472 43 V N 4.207 124.116 119.914 -0.009 0.000 2.261 43 V HA -0.130 3.989 4.120 -0.001 0.000 0.246 43 V C 0.799 176.900 176.094 0.012 0.000 1.047 43 V CA 2.186 64.486 62.300 -0.001 0.000 1.015 43 V CB -0.699 31.130 31.823 0.010 0.000 0.642 43 V HN 1.129 nan 8.190 nan 0.000 0.446 44 Q N -2.122 117.698 119.800 0.033 0.000 2.900 44 Q HA 0.559 4.898 4.340 -0.001 0.000 0.297 44 Q C -1.623 174.420 176.000 0.072 0.000 0.889 44 Q CA -0.693 55.138 55.803 0.047 0.000 0.777 44 Q CB 1.714 30.473 28.738 0.036 0.000 1.518 44 Q HN 0.233 nan 8.270 nan 0.000 0.430 45 M N 1.324 120.971 119.600 0.079 0.000 2.484 45 M HA 0.584 5.063 4.480 -0.001 0.000 0.289 45 M C -1.622 174.716 176.300 0.064 0.000 1.206 45 M CA -0.624 54.728 55.300 0.086 0.000 0.892 45 M CB 2.708 35.381 32.600 0.122 0.000 1.712 45 M HN 0.587 nan 8.290 nan 0.000 0.462 46 L N 3.396 124.653 121.223 0.057 0.000 2.365 46 L HA 0.681 5.021 4.340 -0.001 0.000 0.273 46 L C -1.275 175.623 176.870 0.048 0.000 1.000 46 L CA -0.916 53.953 54.840 0.049 0.000 0.819 46 L CB 1.979 44.063 42.059 0.043 0.000 1.284 46 L HN 0.487 nan 8.230 nan 0.000 0.418 47 L N 2.181 123.435 121.223 0.051 0.000 2.362 47 L HA 0.549 4.888 4.340 -0.001 0.000 0.275 47 L C -0.058 176.843 176.870 0.052 0.000 0.998 47 L CA -0.225 54.643 54.840 0.047 0.000 0.820 47 L CB 2.092 44.180 42.059 0.050 0.000 1.270 47 L HN 0.745 nan 8.230 nan 0.000 0.415 48 S N 1.874 117.598 115.700 0.040 0.000 2.621 48 S HA 0.928 5.397 4.470 -0.001 0.000 0.302 48 S C -0.488 174.124 174.600 0.020 0.000 1.093 48 S CA -0.589 57.633 58.200 0.036 0.000 1.017 48 S CB 2.660 65.878 63.200 0.031 0.000 1.077 48 S HN 0.765 nan 8.310 nan 0.000 0.517 49 A N 1.687 124.511 122.820 0.007 0.000 2.435 49 A HA 0.790 5.109 4.320 -0.001 0.000 0.304 49 A C 0.294 177.854 177.584 -0.039 0.000 1.064 49 A CA -0.771 51.250 52.037 -0.027 0.000 0.727 49 A CB 0.919 19.885 19.000 -0.057 0.000 1.284 49 A HN 1.246 nan 8.150 nan 0.000 0.415 50 T N 0.317 114.839 114.554 -0.052 0.000 2.900 50 T HA 0.365 4.714 4.350 -0.001 0.000 0.307 50 T C -1.814 172.828 174.700 -0.098 0.000 1.065 50 T CA -0.971 61.096 62.100 -0.054 0.000 1.105 50 T CB 0.425 69.265 68.868 -0.045 0.000 0.979 50 T HN 0.401 nan 8.240 nan 0.000 0.544 51 P HA 0.048 nan 4.420 nan 0.000 0.247 51 P C 0.266 177.484 177.300 -0.137 0.000 1.225 51 P CA 0.434 63.492 63.100 -0.069 0.000 0.768 51 P CB -0.215 31.494 31.700 0.015 0.000 1.020 52 D N -1.195 119.103 120.400 -0.171 0.000 2.340 52 D HA 0.043 4.682 4.640 -0.001 0.000 0.217 52 D C 0.345 176.430 176.300 -0.358 0.000 1.081 52 D CA -0.008 53.891 54.000 -0.169 0.000 0.842 52 D CB -0.372 40.388 40.800 -0.066 0.000 0.934 52 D HN 0.195 nan 8.370 nan 0.000 0.511 53 L N 0.785 121.670 121.223 -0.564 0.000 2.325 53 L HA 0.388 4.727 4.340 -0.001 0.000 0.281 53 L C 0.195 176.658 176.870 -0.679 0.000 1.004 53 L CA -0.657 53.906 54.840 -0.462 0.000 0.823 53 L CB 1.653 43.566 42.059 -0.243 0.000 1.236 53 L HN 0.070 nan 8.230 nan 0.000 0.415 54 H N 1.804 120.818 119.070 -0.094 0.000 3.540 54 H HA 0.201 4.756 4.556 -0.002 0.000 0.259 54 H C 1.376 176.612 175.328 -0.152 0.000 1.197 54 H CA 0.418 56.387 56.048 -0.132 0.000 1.136 54 H CB 1.030 30.735 29.762 -0.095 0.000 1.605 54 H HN 0.718 nan 8.280 nan 0.000 0.657 55 A N 1.065 123.859 122.820 -0.043 0.000 1.968 55 A HA 0.215 4.534 4.320 -0.001 0.000 0.217 55 A C 1.059 178.590 177.584 -0.088 0.000 1.169 55 A CA 1.121 53.131 52.037 -0.045 0.000 0.638 55 A CB 0.360 19.340 19.000 -0.032 0.000 0.812 55 A HN 0.098 nan 8.150 nan 0.000 0.446 56 V N -2.018 117.808 119.914 -0.147 0.000 3.225 56 V HA 0.463 4.582 4.120 -0.001 0.000 0.293 56 V C -1.906 174.059 176.094 -0.215 0.000 1.405 56 V CA -1.262 60.958 62.300 -0.134 0.000 1.038 56 V CB 1.699 33.505 31.823 -0.028 0.000 1.123 56 V HN 0.221 nan 8.190 nan 0.000 0.447 57 F N 5.600 125.555 119.950 0.007 0.000 2.506 57 F HA 0.384 4.910 4.527 -0.000 0.000 0.371 57 F C -1.254 174.543 175.800 -0.004 0.000 1.078 57 F CA -1.453 56.549 58.000 0.004 0.000 1.195 57 F CB 0.941 39.946 39.000 0.009 0.000 1.099 57 F HN 0.395 nan 8.300 nan 0.000 0.548 58 P HA -0.203 nan 4.420 nan 0.000 0.221 58 P C 1.375 178.720 177.300 0.075 0.000 1.145 58 P CA 1.380 64.522 63.100 0.069 0.000 0.795 58 P CB 0.063 31.786 31.700 0.039 0.000 0.775 59 A N 0.265 123.152 122.820 0.112 0.000 2.076 59 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 59 A C 2.272 179.890 177.584 0.057 0.000 1.160 59 A CA 1.743 53.823 52.037 0.072 0.000 0.653 59 A CB -1.183 17.852 19.000 0.059 0.000 0.801 59 A HN 0.180 nan 8.150 nan 0.000 0.455 60 K N -0.097 120.352 120.400 0.081 0.000 2.113 60 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 60 K C 2.020 178.632 176.600 0.020 0.000 1.047 60 K CA 1.406 57.726 56.287 0.055 0.000 0.928 60 K CB -0.345 32.199 32.500 0.075 0.000 0.716 60 K HN 0.387 nan 8.250 nan 0.000 0.446 61 A N 0.406 123.229 122.820 0.005 0.000 1.969 61 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 61 A C 2.169 179.718 177.584 -0.058 0.000 1.169 61 A CA 1.403 53.421 52.037 -0.031 0.000 0.635 61 A CB -0.394 18.579 19.000 -0.045 0.000 0.810 61 A HN 0.173 nan 8.150 nan 0.000 0.445 62 V N 0.077 119.965 119.914 -0.043 0.000 2.307 62 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 62 V C 2.539 178.653 176.094 0.034 0.000 1.045 62 V CA 2.155 64.430 62.300 -0.041 0.000 1.024 62 V CB -0.834 31.004 31.823 0.024 0.000 0.651 62 V HN 0.520 nan 8.190 nan 0.000 0.449 63 R N -0.109 120.412 120.500 0.036 0.000 2.148 63 R HA -0.115 4.224 4.340 -0.001 0.000 0.227 63 R C 2.075 178.386 176.300 0.018 0.000 1.103 63 R CA 1.215 57.336 56.100 0.035 0.000 0.983 63 R CB -0.165 30.144 30.300 0.015 0.000 0.874 63 R HN 0.629 nan 8.270 nan 0.000 0.451 64 E N 0.366 120.568 120.200 0.003 0.000 2.442 64 E HA -0.027 4.322 4.350 -0.001 0.000 0.195 64 E C -0.076 176.520 176.600 -0.006 0.000 1.030 64 E CA -0.186 56.210 56.400 -0.006 0.000 0.869 64 E CB 0.241 29.934 29.700 -0.013 0.000 0.857 64 E HN 0.015 nan 8.360 nan 0.000 0.505 65 L N 1.712 122.924 121.223 -0.018 0.000 2.462 65 L HA 0.032 4.371 4.340 -0.001 0.000 0.272 65 L C 0.173 177.090 176.870 0.079 0.000 1.166 65 L CA 0.367 55.176 54.840 -0.051 0.000 0.880 65 L CB 1.083 42.978 42.059 -0.274 0.000 1.142 65 L HN -0.222 nan 8.230 nan 0.000 0.473 66 S N 3.838 119.580 115.700 0.069 0.000 2.544 66 S HA 0.399 4.868 4.470 -0.001 0.000 0.290 66 S C 1.174 175.918 174.600 0.239 0.000 1.276 66 S CA 0.639 58.906 58.200 0.111 0.000 1.075 66 S CB -0.273 62.967 63.200 0.067 0.000 0.849 66 S HN 1.349 nan 8.310 nan 0.000 0.494 67 G N 4.481 113.387 108.800 0.176 0.000 2.217 67 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.246 67 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.246 67 G C 0.291 175.228 174.900 0.061 0.000 0.990 67 G CA 0.313 45.495 45.100 0.136 0.000 0.627 67 G HN 0.711 nan 8.290 nan 0.000 0.522 68 W N 2.089 123.363 121.300 -0.043 0.000 3.239 68 W HA 0.314 4.974 4.660 -0.001 0.000 0.368 68 W C 2.361 178.825 176.519 -0.093 0.000 1.154 68 W CA 0.602 57.923 57.345 -0.038 0.000 1.860 68 W CB 0.281 29.724 29.460 -0.028 0.000 1.094 68 W HN 0.494 nan 8.180 nan 0.000 0.643 69 Q N -0.586 119.169 119.800 -0.075 0.000 2.364 69 Q HA -0.184 4.155 4.340 -0.001 0.000 0.209 69 Q C 0.492 176.248 176.000 -0.406 0.000 0.977 69 Q CA 1.436 57.070 55.803 -0.282 0.000 0.885 69 Q CB -0.866 27.581 28.738 -0.485 0.000 0.941 69 Q HN 0.405 nan 8.270 nan 0.000 0.464 70 Y N 0.329 120.629 120.300 -0.000 0.000 2.485 70 Y HA 0.295 4.845 4.550 -0.000 0.000 0.260 70 Y C 0.551 176.431 175.900 -0.032 0.000 1.173 70 Y CA -0.804 57.282 58.100 -0.023 0.000 1.252 70 Y CB 0.802 39.234 38.460 -0.047 0.000 1.123 70 Y HN -0.184 nan 8.280 nan 0.000 0.524 71 V N 5.301 125.257 119.914 0.070 0.000 2.470 71 V HA 0.143 4.262 4.120 -0.001 0.000 0.276 71 V C -1.978 174.167 176.094 0.084 0.000 1.040 71 V CA -1.868 60.465 62.300 0.054 0.000 1.008 71 V CB 0.691 32.564 31.823 0.084 0.000 0.990 71 V HN 0.041 nan 8.190 nan 0.000 0.477 72 P HA 0.291 nan 4.420 nan 0.000 0.276 72 P C -0.812 176.524 177.300 0.059 0.000 1.243 72 P CA 0.131 63.263 63.100 0.053 0.000 0.768 72 P CB 1.739 33.461 31.700 0.037 0.000 0.856 73 V N 2.750 122.692 119.914 0.048 0.000 2.971 73 V HA 0.741 4.860 4.120 -0.001 0.000 0.309 73 V C -0.995 175.109 176.094 0.017 0.000 1.130 73 V CA -0.179 62.151 62.300 0.049 0.000 0.964 73 V CB 2.403 34.270 31.823 0.073 0.000 1.029 73 V HN 0.744 nan 8.190 nan 0.000 0.427 74 T N 4.476 119.042 114.554 0.019 0.000 2.792 74 T HA 0.641 4.990 4.350 -0.001 0.000 0.303 74 T C -0.956 173.761 174.700 0.028 0.000 1.310 74 T CA -0.156 61.941 62.100 -0.005 0.000 1.007 74 T CB 1.296 70.153 68.868 -0.020 0.000 1.335 74 T HN 0.993 nan 8.240 nan 0.000 0.504 75 C N 2.843 122.169 119.300 0.043 0.000 2.531 75 C HA 0.972 5.431 4.460 -0.001 0.000 0.369 75 C C -0.229 174.819 174.990 0.097 0.000 1.258 75 C CA -0.795 58.286 59.018 0.106 0.000 1.876 75 C CB 0.870 28.752 27.740 0.235 0.000 2.256 75 C HN 1.009 nan 8.230 nan 0.000 0.510 76 M N -0.184 119.475 119.600 0.099 0.000 2.643 76 M HA 0.462 4.941 4.480 -0.001 0.000 0.276 76 M C -1.595 174.744 176.300 0.066 0.000 1.200 76 M CA -0.503 54.844 55.300 0.079 0.000 0.863 76 M CB 1.701 34.333 32.600 0.054 0.000 1.711 76 M HN 0.631 nan 8.290 nan 0.000 0.492 77 Q N 1.925 121.759 119.800 0.056 0.000 2.288 77 Q HA 0.235 4.575 4.340 -0.001 0.000 0.258 77 Q C -0.645 175.370 176.000 0.025 0.000 0.957 77 Q CA 0.024 55.847 55.803 0.035 0.000 0.919 77 Q CB 1.268 30.028 28.738 0.036 0.000 1.185 77 Q HN 0.620 nan 8.270 nan 0.000 0.408 78 E N 3.133 123.341 120.200 0.014 0.000 2.404 78 E HA 0.029 4.378 4.350 -0.001 0.000 0.261 78 E C -0.613 175.994 176.600 0.011 0.000 1.074 78 E CA -0.160 56.247 56.400 0.012 0.000 0.917 78 E CB 0.505 30.209 29.700 0.006 0.000 0.965 78 E HN 0.575 nan 8.360 nan 0.000 0.433 79 M N 1.736 121.343 119.600 0.011 0.000 2.252 79 M HA 0.155 4.634 4.480 -0.001 0.000 0.333 79 M C -0.118 176.185 176.300 0.006 0.000 1.111 79 M CA -0.001 55.304 55.300 0.010 0.000 1.140 79 M CB 0.595 33.200 32.600 0.009 0.000 1.538 79 M HN 0.257 nan 8.290 nan 0.000 0.448 80 D N 3.510 123.914 120.400 0.007 0.000 2.483 80 D HA 0.295 4.935 4.640 -0.001 0.000 0.220 80 D C -1.163 175.138 176.300 0.002 0.000 1.173 80 D CA -0.202 53.801 54.000 0.004 0.000 0.964 80 D CB 0.302 41.107 40.800 0.008 0.000 1.046 80 D HN 0.482 nan 8.370 nan 0.000 0.517 81 V N 3.430 123.344 119.914 -0.001 0.000 2.432 81 V HA 0.168 4.287 4.120 -0.001 0.000 0.275 81 V C 0.888 176.980 176.094 -0.003 0.000 1.043 81 V CA -0.586 61.713 62.300 -0.002 0.000 0.925 81 V CB 1.509 33.329 31.823 -0.004 0.000 0.985 81 V HN 0.425 nan 8.190 nan 0.000 0.466 82 T N 4.744 119.296 114.554 -0.003 0.000 2.765 82 T HA 0.366 4.715 4.350 -0.001 0.000 0.284 82 T C 1.203 175.900 174.700 -0.005 0.000 0.946 82 T CA 1.094 63.192 62.100 -0.003 0.000 1.185 82 T CB 0.176 69.042 68.868 -0.002 0.000 0.887 82 T HN 1.352 nan 8.240 nan 0.000 0.532 83 G N 3.053 111.849 108.800 -0.006 0.000 2.175 83 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.244 83 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.244 83 G C 0.527 175.421 174.900 -0.011 0.000 0.982 83 G CA -0.255 44.840 45.100 -0.009 0.000 0.641 83 G HN 1.109 nan 8.290 nan 0.000 0.527 84 G N -0.305 108.489 108.800 -0.010 0.000 2.614 84 G HA2 0.520 4.479 3.960 -0.001 0.000 0.239 84 G HA3 0.520 4.479 3.960 -0.001 0.000 0.239 84 G C 0.390 175.283 174.900 -0.012 0.000 1.240 84 G CA 0.043 45.136 45.100 -0.012 0.000 0.842 84 G HN 1.044 nan 8.290 nan 0.000 0.584 85 L N 0.466 121.681 121.223 -0.014 0.000 2.578 85 L HA 0.171 4.510 4.340 -0.001 0.000 0.279 85 L C 0.612 177.475 176.870 -0.012 0.000 1.227 85 L CA 0.269 55.101 54.840 -0.012 0.000 0.900 85 L CB 0.134 42.187 42.059 -0.010 0.000 1.144 85 L HN 0.413 nan 8.230 nan 0.000 0.496 86 K N 4.250 124.642 120.400 -0.013 0.000 2.090 86 K HA 0.300 4.619 4.320 -0.001 0.000 0.250 86 K C -0.053 176.535 176.600 -0.021 0.000 1.004 86 K CA -0.395 55.881 56.287 -0.018 0.000 0.919 86 K CB 0.377 32.868 32.500 -0.016 0.000 1.045 86 K HN 0.429 nan 8.250 nan 0.000 0.471 87 K N -0.635 119.746 120.400 -0.033 0.000 3.311 87 K HA -0.240 4.079 4.320 -0.001 0.000 0.270 87 K C -0.806 175.776 176.600 -0.030 0.000 0.927 87 K CA 0.291 56.553 56.287 -0.041 0.000 0.706 87 K CB -1.361 31.119 32.500 -0.034 0.000 1.418 87 K HN 0.530 nan 8.250 nan 0.000 0.459 88 C N 1.151 120.435 119.300 -0.027 0.000 2.379 88 C HA 0.673 5.132 4.460 -0.001 0.000 0.323 88 C C -0.111 174.873 174.990 -0.009 0.000 1.262 88 C CA -0.895 58.118 59.018 -0.009 0.000 1.581 88 C CB 0.234 27.975 27.740 0.001 0.000 2.221 88 C HN 0.413 nan 8.230 nan 0.000 0.497 89 I N 6.050 126.620 120.570 -0.001 0.000 2.378 89 I HA 0.561 4.730 4.170 -0.001 0.000 0.291 89 I C 0.150 176.277 176.117 0.017 0.000 0.992 89 I CA -0.235 61.065 61.300 0.001 0.000 1.154 89 I CB 1.133 39.128 38.000 -0.008 0.000 1.315 89 I HN 0.584 nan 8.210 nan 0.000 0.448 90 R N 4.493 125.007 120.500 0.023 0.000 2.740 90 R HA 0.833 5.172 4.340 -0.001 0.000 0.282 90 R C -1.343 174.972 176.300 0.026 0.000 0.969 90 R CA -0.972 55.149 56.100 0.035 0.000 0.918 90 R CB 2.728 33.057 30.300 0.048 0.000 1.175 90 R HN 0.292 nan 8.270 nan 0.000 0.464 91 V N 2.448 122.374 119.914 0.022 0.000 2.680 91 V HA 0.457 4.576 4.120 -0.001 0.000 0.309 91 V C -0.780 175.335 176.094 0.035 0.000 1.052 91 V CA -0.818 61.495 62.300 0.022 0.000 0.908 91 V CB 1.901 33.724 31.823 0.000 0.000 1.001 91 V HN 0.674 nan 8.190 nan 0.000 0.431 92 M N 5.780 125.406 119.600 0.044 0.000 1.999 92 M HA 0.540 5.019 4.480 -0.001 0.000 0.299 92 M C -1.005 175.333 176.300 0.064 0.000 0.900 92 M CA -0.097 55.235 55.300 0.054 0.000 0.904 92 M CB 1.139 33.768 32.600 0.048 0.000 1.477 92 M HN 0.713 nan 8.290 nan 0.000 0.403 93 M N 3.776 123.421 119.600 0.074 0.000 2.129 93 M HA 0.497 4.976 4.480 -0.001 0.000 0.348 93 M C -1.133 175.217 176.300 0.084 0.000 1.116 93 M CA -0.014 55.340 55.300 0.091 0.000 1.022 93 M CB 1.161 33.827 32.600 0.110 0.000 1.599 93 M HN 0.672 nan 8.290 nan 0.000 0.449 94 T N 5.319 119.917 114.554 0.074 0.000 2.749 94 T HA 0.549 4.898 4.350 -0.001 0.000 0.287 94 T C -0.497 174.232 174.700 0.049 0.000 0.970 94 T CA -0.662 61.472 62.100 0.057 0.000 0.980 94 T CB 0.834 69.729 68.868 0.045 0.000 0.924 94 T HN 0.601 nan 8.240 nan 0.000 0.456 95 V N 1.803 121.742 119.914 0.043 0.000 2.823 95 V HA 0.615 4.734 4.120 -0.001 0.000 0.312 95 V C -0.528 175.576 176.094 0.018 0.000 1.072 95 V CA -1.262 61.057 62.300 0.030 0.000 0.937 95 V CB 2.012 33.861 31.823 0.042 0.000 1.013 95 V HN 0.833 nan 8.190 nan 0.000 0.430 96 Q N 1.855 121.658 119.800 0.005 0.000 2.295 96 Q HA 0.591 4.930 4.340 -0.001 0.000 0.259 96 Q C -0.546 175.456 176.000 0.003 0.000 0.976 96 Q CA 0.139 55.943 55.803 0.001 0.000 0.923 96 Q CB 1.055 29.788 28.738 -0.009 0.000 1.185 96 Q HN 1.106 nan 8.270 nan 0.000 0.410 97 T N 2.410 116.966 114.554 0.005 0.000 2.957 97 T HA 0.163 4.512 4.350 -0.001 0.000 0.336 97 T C -0.878 173.823 174.700 0.002 0.000 1.462 97 T CA -0.614 61.488 62.100 0.004 0.000 1.073 97 T CB 1.282 70.156 68.868 0.010 0.000 1.319 97 T HN 0.640 nan 8.240 nan 0.000 0.485 98 D N 1.172 121.569 120.400 -0.004 0.000 2.349 98 D HA 0.177 4.816 4.640 -0.001 0.000 0.215 98 D C 0.695 176.992 176.300 -0.005 0.000 1.016 98 D CA 0.294 54.291 54.000 -0.005 0.000 0.870 98 D CB 0.289 41.083 40.800 -0.010 0.000 0.917 98 D HN 0.316 nan 8.370 nan 0.000 0.524 99 V N 2.590 122.501 119.914 -0.005 0.000 2.529 99 V HA 0.077 4.196 4.120 -0.001 0.000 0.292 99 V C -1.818 174.277 176.094 0.002 0.000 1.028 99 V CA -1.171 61.126 62.300 -0.006 0.000 1.074 99 V CB 0.611 32.429 31.823 -0.008 0.000 0.958 99 V HN 0.009 nan 8.190 nan 0.000 0.481 100 P HA 0.023 nan 4.420 nan 0.000 0.269 100 P C 0.769 178.082 177.300 0.022 0.000 1.217 100 P CA -0.031 63.076 63.100 0.013 0.000 0.783 100 P CB 0.468 32.175 31.700 0.012 0.000 0.898 101 Q N 1.970 121.790 119.800 0.033 0.000 2.112 101 Q HA -0.266 4.074 4.340 -0.001 0.000 0.206 101 Q C 0.967 177.009 176.000 0.070 0.000 0.987 101 Q CA 2.223 58.060 55.803 0.056 0.000 0.858 101 Q CB -0.330 28.442 28.738 0.057 0.000 0.905 101 Q HN 0.524 nan 8.270 nan 0.000 0.420 102 D N -1.036 119.396 120.400 0.054 0.000 2.352 102 D HA -0.114 4.525 4.640 -0.001 0.000 0.232 102 D C 0.831 177.158 176.300 0.045 0.000 1.055 102 D CA 0.565 54.600 54.000 0.059 0.000 0.891 102 D CB 0.026 40.853 40.800 0.045 0.000 0.897 102 D HN 0.424 nan 8.370 nan 0.000 0.529 103 Q N -0.385 119.430 119.800 0.025 0.000 2.189 103 Q HA 0.196 4.535 4.340 -0.001 0.000 0.223 103 Q C 0.205 176.188 176.000 -0.030 0.000 0.828 103 Q CA -0.489 55.318 55.803 0.006 0.000 0.967 103 Q CB 1.251 29.991 28.738 0.003 0.000 1.139 103 Q HN 0.251 nan 8.270 nan 0.000 0.497 104 I N 2.051 122.586 120.570 -0.058 0.000 2.710 104 I HA -0.008 4.161 4.170 -0.001 0.000 0.286 104 I C 0.440 176.350 176.117 -0.344 0.000 1.181 104 I CA 0.662 61.850 61.300 -0.185 0.000 1.430 104 I CB 0.329 38.203 38.000 -0.209 0.000 1.367 104 I HN 0.024 nan 8.210 nan 0.000 0.577 105 R N 5.853 126.163 120.500 -0.316 0.000 2.230 105 R HA 0.305 4.644 4.340 -0.001 0.000 0.337 105 R C -0.575 175.515 176.300 -0.350 0.000 1.063 105 R CA -0.587 55.361 56.100 -0.252 0.000 0.935 105 R CB 0.368 30.604 30.300 -0.106 0.000 1.121 105 R HN 0.554 nan 8.270 nan 0.000 0.486 106 H N 0.134 119.173 119.070 -0.052 0.000 2.562 106 H HA 0.276 4.831 4.556 -0.002 0.000 0.352 106 H C -0.352 174.784 175.328 -0.321 0.000 1.125 106 H CA -0.353 55.590 56.048 -0.174 0.000 1.379 106 H CB 1.651 31.357 29.762 -0.094 0.000 1.464 106 H HN 0.132 nan 8.280 nan 0.000 0.563 107 V N 4.144 123.797 119.914 -0.435 0.000 2.531 107 V HA 0.320 4.439 4.120 -0.001 0.000 0.301 107 V C -1.657 174.085 176.094 -0.585 0.000 1.034 107 V CA -0.586 61.484 62.300 -0.383 0.000 0.865 107 V CB 0.781 32.493 31.823 -0.185 0.000 0.995 107 V HN 0.669 nan 8.190 nan 0.000 0.424 108 Y N 6.514 126.830 120.300 0.027 0.000 2.326 108 Y HA 0.697 5.246 4.550 -0.002 0.000 0.329 108 Y C -0.009 175.893 175.900 0.005 0.000 0.973 108 Y CA -0.614 57.496 58.100 0.016 0.000 1.162 108 Y CB 1.650 40.120 38.460 0.017 0.000 1.147 108 Y HN 0.442 nan 8.280 nan 0.000 0.456 109 L N 1.939 123.229 121.223 0.112 0.000 2.256 109 L HA 0.559 4.898 4.340 -0.001 0.000 0.261 109 L C 0.013 176.913 176.870 0.050 0.000 1.022 109 L CA -1.117 53.758 54.840 0.058 0.000 0.828 109 L CB 1.484 43.551 42.059 0.014 0.000 1.374 109 L HN 0.585 nan 8.230 nan 0.000 0.436 110 E N 0.202 120.419 120.200 0.028 0.000 3.374 110 E HA -0.309 4.040 4.350 -0.001 0.000 0.319 110 E C 0.672 177.285 176.600 0.022 0.000 1.492 110 E CA 1.464 57.874 56.400 0.018 0.000 1.899 110 E CB -0.656 29.050 29.700 0.010 0.000 1.894 110 E HN 0.639 nan 8.360 nan 0.000 0.484 111 K N 0.927 121.336 120.400 0.016 0.000 2.486 111 K HA 0.178 4.497 4.320 -0.001 0.000 0.194 111 K C 1.660 178.270 176.600 0.016 0.000 1.033 111 K CA 0.719 57.013 56.287 0.011 0.000 1.004 111 K CB 0.013 32.515 32.500 0.003 0.000 0.798 111 K HN 0.423 nan 8.250 nan 0.000 0.495 112 A N 1.193 124.036 122.820 0.039 0.000 2.235 112 A HA -0.027 4.292 4.320 -0.001 0.000 0.208 112 A C 2.050 179.669 177.584 0.058 0.000 1.172 112 A CA 0.475 52.546 52.037 0.056 0.000 0.786 112 A CB -0.596 18.475 19.000 0.119 0.000 0.804 112 A HN 0.194 nan 8.150 nan 0.000 0.479 113 V N -1.261 118.685 119.914 0.054 0.000 2.720 113 V HA -0.192 3.927 4.120 -0.001 0.000 0.256 113 V C 2.127 178.210 176.094 -0.018 0.000 1.082 113 V CA 1.896 64.226 62.300 0.050 0.000 1.101 113 V CB -1.749 30.100 31.823 0.043 0.000 0.693 113 V HN 0.654 nan 8.190 nan 0.000 0.479 114 V N -1.876 118.015 119.914 -0.037 0.000 3.241 114 V HA 0.057 4.176 4.120 -0.001 0.000 0.269 114 V C 1.971 177.990 176.094 -0.126 0.000 1.151 114 V CA 1.556 63.818 62.300 -0.063 0.000 1.158 114 V CB -1.010 30.786 31.823 -0.045 0.000 0.764 114 V HN 0.525 nan 8.190 nan 0.000 0.508 115 L N -0.385 120.710 121.223 -0.212 0.000 2.591 115 L HA 0.274 4.613 4.340 -0.001 0.000 0.228 115 L C 1.254 177.775 176.870 -0.582 0.000 1.133 115 L CA -0.115 54.491 54.840 -0.389 0.000 0.880 115 L CB -0.253 41.522 42.059 -0.474 0.000 1.033 115 L HN 0.243 nan 8.230 nan 0.000 0.450 116 R N 1.554 121.825 120.500 -0.382 0.000 2.484 116 R HA 0.018 4.357 4.340 -0.001 0.000 0.293 116 R C -1.250 174.954 176.300 -0.159 0.000 1.023 116 R CA -0.970 54.977 56.100 -0.255 0.000 1.037 116 R CB 0.162 30.442 30.300 -0.034 0.000 0.951 116 R HN -0.071 nan 8.270 nan 0.000 0.418 117 P HA -0.111 nan 4.420 nan 0.000 0.225 117 P C -0.269 177.019 177.300 -0.021 0.000 1.156 117 P CA 0.942 64.006 63.100 -0.061 0.000 0.787 117 P CB 0.289 31.973 31.700 -0.026 0.000 0.802 118 D N -0.063 120.338 120.400 0.002 0.000 2.310 118 D HA -0.046 4.593 4.640 -0.001 0.000 0.212 118 D C 0.959 177.261 176.300 0.003 0.000 0.965 118 D CA 0.547 54.555 54.000 0.015 0.000 0.879 118 D CB -0.623 40.197 40.800 0.034 0.000 0.921 118 D HN 0.265 nan 8.370 nan 0.000 0.510 119 L N 1.037 122.254 121.223 -0.010 0.000 2.307 119 L HA 0.317 4.656 4.340 -0.001 0.000 0.282 119 L C 0.522 177.383 176.870 -0.016 0.000 1.051 119 L CA -0.728 54.105 54.840 -0.012 0.000 0.804 119 L CB 1.609 43.657 42.059 -0.019 0.000 1.197 119 L HN -0.070 nan 8.230 nan 0.000 0.431 120 S N 2.280 117.973 115.700 -0.011 0.000 2.690 120 S HA 0.714 5.184 4.470 -0.001 0.000 0.291 120 S C -0.499 174.093 174.600 -0.013 0.000 1.138 120 S CA -1.058 57.135 58.200 -0.013 0.000 1.013 120 S CB 1.483 64.678 63.200 -0.009 0.000 1.053 120 S HN 0.369 nan 8.310 nan 0.000 0.539 121 L N 0.122 121.336 121.223 -0.014 0.000 2.380 121 L HA 0.471 4.810 4.340 -0.001 0.000 0.273 121 L C 0.368 177.233 176.870 -0.009 0.000 1.138 121 L CA -0.325 54.508 54.840 -0.013 0.000 0.832 121 L CB -0.788 41.262 42.059 -0.014 0.000 1.124 121 L HN 0.589 nan 8.230 nan 0.000 0.454 122 T N 2.098 116.647 114.554 -0.008 0.000 2.737 122 T HA 0.111 4.461 4.350 -0.001 0.000 0.296 122 T C 1.063 175.760 174.700 -0.006 0.000 0.922 122 T CA -0.220 61.876 62.100 -0.006 0.000 1.079 122 T CB 0.691 69.556 68.868 -0.005 0.000 0.892 122 T HN 0.783 nan 8.240 nan 0.000 0.514 123 K N 3.182 123.579 120.400 -0.005 0.000 2.062 123 K HA 0.002 4.321 4.320 -0.001 0.000 0.205 123 K C 0.743 177.341 176.600 -0.004 0.000 1.051 123 K CA 0.779 57.063 56.287 -0.005 0.000 0.941 123 K CB 0.237 32.735 32.500 -0.004 0.000 0.719 123 K HN 0.367 nan 8.250 nan 0.000 0.440 124 N N 0.329 119.027 118.700 -0.003 0.000 2.483 124 N HA 0.028 4.767 4.740 -0.001 0.000 0.267 124 N C -0.121 175.388 175.510 -0.003 0.000 0.998 124 N CA -0.078 52.970 53.050 -0.003 0.000 0.918 124 N CB 1.867 40.352 38.487 -0.002 0.000 1.215 124 N HN 0.158 nan 8.380 nan 0.000 0.500 125 T N -0.342 114.210 114.554 -0.003 0.000 3.085 125 T HA 0.120 4.469 4.350 -0.001 0.000 0.263 125 T C 0.776 175.475 174.700 -0.002 0.000 1.127 125 T CA 0.809 62.908 62.100 -0.002 0.000 1.103 125 T CB 0.291 69.158 68.868 -0.003 0.000 0.921 125 T HN 0.398 nan 8.240 nan 0.000 0.510 126 E N 0.467 120.666 120.200 -0.002 0.000 2.364 126 E HA 0.332 4.682 4.350 -0.001 0.000 0.203 126 E C 0.519 177.118 176.600 -0.001 0.000 0.888 126 E CA 0.304 56.703 56.400 -0.001 0.000 0.989 126 E CB 0.672 30.371 29.700 -0.001 0.000 0.985 126 E HN 0.604 nan 8.360 nan 0.000 0.499 127 L N 0.000 121.222 121.223 -0.001 0.000 2.949 127 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 127 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 127 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502