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 1zq7_1_C DATA FIRST_RESID 2 DATA SEQUENCE LTETEGRAAV KLARKTIEIF LSKGKSPRPD ASGVELSPVF EEYRGVFVTL DATA SEQUENCE TEGGLLRGCI GHPYPDSTLK EAILDSAISA ATRDPRFPTV EQDEXKNILV DATA SEQUENCE EVTILTQPEK INASPKELPD KVEIGKHGLI VKQGYCQGLL LPQVAPENDX DATA SEQUENCE DSIDFLSHTC XKAGLSPDAW VKGAEVYCFE GQIFKEKEPD GEVIEEKFLE DATA SEQUENCE HHH 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.937 176.870 0.111 0.000 1.165 2 L CA 0.000 54.869 54.840 0.049 0.000 0.813 2 L CB 0.000 42.067 42.059 0.014 0.000 0.961 3 T N -3.104 111.466 114.554 0.027 0.000 2.788 3 T HA 0.376 4.725 4.350 -0.002 0.000 0.280 3 T C 0.899 175.600 174.700 0.002 0.000 0.984 3 T CA -0.361 61.764 62.100 0.042 0.000 0.972 3 T CB 0.908 69.783 68.868 0.013 0.000 1.039 3 T HN 0.656 nan 8.240 nan 0.000 0.530 4 E N 0.271 120.495 120.200 0.041 0.000 2.085 4 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 4 E C 2.246 178.775 176.600 -0.118 0.000 0.994 4 E CA 1.724 58.132 56.400 0.014 0.000 0.801 4 E CB -0.525 29.211 29.700 0.060 0.000 0.743 4 E HN 0.722 nan 8.360 nan 0.000 0.453 5 T N 1.178 115.691 114.554 -0.068 0.000 2.674 5 T HA -0.176 4.173 4.350 -0.002 0.000 0.265 5 T C 1.713 176.364 174.700 -0.082 0.000 1.039 5 T CA 1.517 63.581 62.100 -0.060 0.000 1.150 5 T CB -0.238 68.619 68.868 -0.018 0.000 0.864 5 T HN 0.227 nan 8.240 nan 0.000 0.427 6 E N 0.500 120.651 120.200 -0.081 0.000 2.072 6 E HA -0.018 4.331 4.350 -0.002 0.000 0.191 6 E C 2.578 179.058 176.600 -0.201 0.000 0.985 6 E CA 0.808 57.199 56.400 -0.014 0.000 0.801 6 E CB -0.407 29.254 29.700 -0.065 0.000 0.750 6 E HN 0.524 nan 8.360 nan 0.000 0.452 7 G N 1.239 109.629 108.800 -0.683 0.000 2.442 7 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.219 7 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.219 7 G C 1.552 175.985 174.900 -0.778 0.000 1.141 7 G CA 0.792 44.924 45.100 -1.613 0.000 0.763 7 G HN 0.106 nan 8.290 nan 0.000 0.554 8 R N 0.445 120.685 120.500 -0.433 0.000 2.075 8 R HA 0.084 4.423 4.340 -0.002 0.000 0.232 8 R C 2.861 179.106 176.300 -0.090 0.000 1.126 8 R CA 1.355 57.352 56.100 -0.172 0.000 0.963 8 R CB -0.358 29.882 30.300 -0.100 0.000 0.858 8 R HN 0.272 nan 8.270 nan 0.000 0.435 9 A N 0.712 123.499 122.820 -0.055 0.000 1.933 9 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 9 A C 2.320 179.905 177.584 0.003 0.000 1.175 9 A CA 1.640 53.651 52.037 -0.043 0.000 0.628 9 A CB -0.698 18.275 19.000 -0.046 0.000 0.814 9 A HN 0.540 nan 8.150 nan 0.000 0.444 10 A N 0.033 122.960 122.820 0.178 0.000 1.877 10 A HA -0.023 4.296 4.320 -0.002 0.000 0.216 10 A C 2.361 180.000 177.584 0.092 0.000 1.186 10 A CA 2.347 54.527 52.037 0.239 0.000 0.620 10 A CB -1.314 17.804 19.000 0.197 0.000 0.822 10 A HN 1.144 nan 8.150 nan 0.000 0.443 11 V N -2.121 117.823 119.914 0.049 0.000 2.358 11 V HA -0.190 3.929 4.120 -0.002 0.000 0.246 11 V C 2.193 178.297 176.094 0.017 0.000 1.047 11 V CA 2.525 64.854 62.300 0.049 0.000 1.035 11 V CB -0.943 30.917 31.823 0.063 0.000 0.658 11 V HN 0.318 nan 8.190 nan 0.000 0.452 12 K N 0.479 120.874 120.400 -0.008 0.000 2.032 12 K HA -0.080 4.239 4.320 -0.002 0.000 0.209 12 K C 1.977 178.555 176.600 -0.036 0.000 1.048 12 K CA 1.940 58.211 56.287 -0.027 0.000 0.927 12 K CB -0.987 31.485 32.500 -0.048 0.000 0.712 12 K HN 0.521 nan 8.250 nan 0.000 0.441 13 L N 0.314 121.504 121.223 -0.054 0.000 2.042 13 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 13 L C 1.965 178.817 176.870 -0.030 0.000 1.076 13 L CA 2.191 56.992 54.840 -0.065 0.000 0.749 13 L CB -0.897 41.104 42.059 -0.098 0.000 0.893 13 L HN 0.206 nan 8.230 nan 0.000 0.432 14 A N -0.312 122.503 122.820 -0.008 0.000 1.865 14 A HA -0.276 4.043 4.320 -0.002 0.000 0.217 14 A C 2.533 180.112 177.584 -0.008 0.000 1.191 14 A CA 1.981 54.014 52.037 -0.006 0.000 0.623 14 A CB -0.736 18.270 19.000 0.011 0.000 0.826 14 A HN 0.534 nan 8.150 nan 0.000 0.444 15 R N -0.578 119.920 120.500 -0.003 0.000 2.082 15 R HA -0.218 4.121 4.340 -0.002 0.000 0.234 15 R C 2.156 178.456 176.300 0.000 0.000 1.136 15 R CA 2.115 58.215 56.100 -0.001 0.000 0.935 15 R CB -0.279 30.021 30.300 -0.000 0.000 0.842 15 R HN 0.313 nan 8.270 nan 0.000 0.430 16 K N -0.171 120.225 120.400 -0.007 0.000 2.044 16 K HA -0.109 4.210 4.320 -0.002 0.000 0.210 16 K C 2.068 178.674 176.600 0.010 0.000 1.049 16 K CA 2.386 58.670 56.287 -0.005 0.000 0.927 16 K CB -0.676 31.811 32.500 -0.021 0.000 0.713 16 K HN 0.253 nan 8.250 nan 0.000 0.443 17 T N 0.876 115.432 114.554 0.003 0.000 2.720 17 T HA -0.128 4.221 4.350 -0.002 0.000 0.268 17 T C 1.852 176.583 174.700 0.052 0.000 1.037 17 T CA 1.603 63.715 62.100 0.019 0.000 1.144 17 T CB -0.255 68.608 68.868 -0.010 0.000 0.864 17 T HN 0.131 nan 8.240 nan 0.000 0.444 18 I N 0.761 121.348 120.570 0.027 0.000 2.252 18 I HA -0.124 4.045 4.170 -0.002 0.000 0.245 18 I C 2.625 178.797 176.117 0.091 0.000 1.102 18 I CA 1.283 62.609 61.300 0.044 0.000 1.385 18 I CB -0.357 37.648 38.000 0.007 0.000 1.064 18 I HN 0.324 nan 8.210 nan 0.000 0.414 19 E N 0.802 121.036 120.200 0.057 0.000 2.153 19 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 19 E C 2.281 178.917 176.600 0.061 0.000 0.988 19 E CA 1.185 57.615 56.400 0.051 0.000 0.811 19 E CB -0.032 29.683 29.700 0.025 0.000 0.746 19 E HN 0.529 nan 8.360 nan 0.000 0.466 20 I N 0.361 120.972 120.570 0.069 0.000 2.233 20 I HA -0.226 3.943 4.170 -0.002 0.000 0.243 20 I C 2.300 178.470 176.117 0.087 0.000 1.093 20 I CA 0.838 62.173 61.300 0.060 0.000 1.380 20 I CB -0.168 37.863 38.000 0.053 0.000 1.067 20 I HN 0.042 nan 8.210 nan 0.000 0.413 21 F N 1.135 121.080 119.950 -0.009 0.000 2.171 21 F HA -0.214 4.312 4.527 -0.001 0.000 0.300 21 F C 2.086 177.884 175.800 -0.003 0.000 1.090 21 F CA 1.470 59.467 58.000 -0.005 0.000 1.293 21 F CB -0.058 38.939 39.000 -0.004 0.000 1.013 21 F HN -0.090 nan 8.300 nan 0.000 0.486 22 L N -0.543 120.822 121.223 0.237 0.000 2.156 22 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 22 L C 2.747 179.628 176.870 0.017 0.000 1.095 22 L CA 1.702 56.624 54.840 0.136 0.000 0.770 22 L CB -1.238 40.896 42.059 0.125 0.000 0.914 22 L HN 0.243 nan 8.230 nan 0.000 0.439 23 S N -0.658 115.045 115.700 0.005 0.000 2.348 23 S HA -0.167 4.302 4.470 -0.002 0.000 0.221 23 S C 1.719 176.282 174.600 -0.062 0.000 1.033 23 S CA 1.724 59.912 58.200 -0.021 0.000 1.010 23 S CB 0.107 63.300 63.200 -0.012 0.000 0.891 23 S HN 0.581 nan 8.310 nan 0.000 0.442 24 K N -1.297 119.038 120.400 -0.108 0.000 3.038 24 K HA 0.614 4.933 4.320 -0.002 0.000 0.232 24 K C 1.289 177.726 176.600 -0.270 0.000 1.124 24 K CA 0.441 56.640 56.287 -0.147 0.000 1.232 24 K CB -0.371 32.057 32.500 -0.121 0.000 1.767 24 K HN 0.311 nan 8.250 nan 0.000 0.463 25 G N 0.643 109.191 108.800 -0.419 0.000 4.611 25 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.220 25 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.220 25 G C -1.042 173.469 174.900 -0.649 0.000 0.717 25 G CA -0.475 44.196 45.100 -0.715 0.000 0.953 25 G HN 0.204 nan 8.290 nan 0.000 0.728 26 K N 1.443 121.619 120.400 -0.373 0.000 2.358 26 K HA 0.599 4.918 4.320 -0.002 0.000 0.260 26 K C -0.144 176.470 176.600 0.024 0.000 0.956 26 K CA -0.451 55.759 56.287 -0.128 0.000 0.834 26 K CB 1.470 33.927 32.500 -0.071 0.000 1.102 26 K HN 0.033 nan 8.250 nan 0.000 0.431 27 S N 5.880 121.704 115.700 0.207 0.000 2.515 27 S HA 0.149 4.618 4.470 -0.002 0.000 0.285 27 S C -1.831 172.838 174.600 0.114 0.000 1.265 27 S CA -1.173 57.186 58.200 0.265 0.000 1.079 27 S CB 0.259 63.593 63.200 0.224 0.000 0.877 27 S HN 0.511 nan 8.310 nan 0.000 0.493 28 P HA 0.140 nan 4.420 nan 0.000 0.271 28 P C -0.761 176.554 177.300 0.025 0.000 1.244 28 P CA -0.466 62.658 63.100 0.040 0.000 0.793 28 P CB 0.397 32.114 31.700 0.030 0.000 0.984 29 R N 1.606 122.110 120.500 0.007 0.000 2.438 29 R HA 0.177 4.516 4.340 -0.002 0.000 0.287 29 R C -1.453 174.839 176.300 -0.014 0.000 1.077 29 R CA -2.378 53.721 56.100 -0.001 0.000 1.034 29 R CB -1.012 29.284 30.300 -0.007 0.000 0.993 29 R HN 0.412 nan 8.270 nan 0.000 0.459 30 P HA -0.201 nan 4.420 nan 0.000 0.214 30 P C 0.022 177.286 177.300 -0.059 0.000 1.169 30 P CA 1.552 64.630 63.100 -0.037 0.000 0.908 30 P CB 0.233 31.914 31.700 -0.031 0.000 0.791 31 D N -0.069 120.300 120.400 -0.051 0.000 2.269 31 D HA 0.041 4.680 4.640 -0.002 0.000 0.208 31 D C 1.190 177.455 176.300 -0.058 0.000 0.963 31 D CA 0.866 54.828 54.000 -0.063 0.000 0.864 31 D CB -0.455 40.319 40.800 -0.044 0.000 0.936 31 D HN 0.193 nan 8.370 nan 0.000 0.505 32 A N 0.413 123.207 122.820 -0.043 0.000 3.258 32 A HA 0.326 4.645 4.320 -0.002 0.000 0.275 32 A C 1.286 178.848 177.584 -0.036 0.000 1.452 32 A CA -0.298 51.718 52.037 -0.036 0.000 1.120 32 A CB -0.320 18.666 19.000 -0.023 0.000 1.107 32 A HN 0.129 nan 8.150 nan 0.000 0.651 33 S N -1.579 114.090 115.700 -0.052 0.000 2.506 33 S HA 0.420 4.889 4.470 -0.002 0.000 0.219 33 S C 1.429 175.998 174.600 -0.051 0.000 1.031 33 S CA 0.882 59.052 58.200 -0.050 0.000 0.911 33 S CB 0.131 63.290 63.200 -0.069 0.000 0.812 33 S HN 1.833 nan 8.310 nan 0.000 0.497 34 G N 0.648 109.413 108.800 -0.059 0.000 2.194 34 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.236 34 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.236 34 G C -0.010 174.848 174.900 -0.070 0.000 0.987 34 G CA -0.058 45.009 45.100 -0.054 0.000 0.635 34 G HN 0.701 nan 8.290 nan 0.000 0.520 35 V N 1.925 121.781 119.914 -0.096 0.000 2.481 35 V HA 0.518 4.637 4.120 -0.002 0.000 0.286 35 V C 0.278 176.276 176.094 -0.161 0.000 1.042 35 V CA -1.054 61.170 62.300 -0.127 0.000 0.928 35 V CB 1.772 33.500 31.823 -0.158 0.000 0.986 35 V HN 0.261 nan 8.190 nan 0.000 0.462 36 E N 4.725 124.836 120.200 -0.148 0.000 2.316 36 E HA 0.412 4.761 4.350 -0.002 0.000 0.275 36 E C -0.882 175.576 176.600 -0.236 0.000 1.029 36 E CA -0.071 56.241 56.400 -0.146 0.000 0.871 36 E CB 1.379 31.025 29.700 -0.089 0.000 1.022 36 E HN 0.468 nan 8.360 nan 0.000 0.418 37 L N 2.264 123.335 121.223 -0.253 0.000 2.372 37 L HA 0.238 4.577 4.340 -0.002 0.000 0.274 37 L C 0.651 177.496 176.870 -0.041 0.000 0.988 37 L CA -0.866 53.742 54.840 -0.386 0.000 0.833 37 L CB 1.591 43.273 42.059 -0.628 0.000 1.236 37 L HN 0.437 nan 8.230 nan 0.000 0.410 38 S N 2.819 118.617 115.700 0.162 0.000 2.606 38 S HA 0.256 4.725 4.470 -0.002 0.000 0.257 38 S C -1.458 173.272 174.600 0.215 0.000 1.327 38 S CA -0.830 57.474 58.200 0.173 0.000 0.984 38 S CB 0.202 63.500 63.200 0.165 0.000 0.941 38 S HN 0.571 nan 8.310 nan 0.000 0.576 39 P HA -0.033 nan 4.420 nan 0.000 0.228 39 P C 1.505 178.855 177.300 0.083 0.000 1.151 39 P CA 0.397 63.554 63.100 0.095 0.000 0.770 39 P CB -0.184 31.550 31.700 0.057 0.000 0.786 40 V N -0.946 119.002 119.914 0.057 0.000 2.594 40 V HA -0.194 3.925 4.120 -0.002 0.000 0.253 40 V C 1.882 177.880 176.094 -0.161 0.000 1.069 40 V CA 1.535 63.788 62.300 -0.080 0.000 1.082 40 V CB -1.322 30.387 31.823 -0.189 0.000 0.680 40 V HN -0.100 nan 8.190 nan 0.000 0.469 41 F N -0.195 119.734 119.950 -0.036 0.000 2.604 41 F HA 0.075 4.602 4.527 -0.001 0.000 0.298 41 F C 2.224 177.976 175.800 -0.079 0.000 1.131 41 F CA 0.779 58.745 58.000 -0.056 0.000 1.457 41 F CB -0.021 38.944 39.000 -0.058 0.000 1.095 41 F HN 0.194 nan 8.300 nan 0.000 0.574 42 E N 0.384 120.628 120.200 0.074 0.000 2.479 42 E HA 0.031 4.380 4.350 -0.002 0.000 0.193 42 E C 0.132 176.707 176.600 -0.041 0.000 1.049 42 E CA 0.177 56.580 56.400 0.004 0.000 0.870 42 E CB -0.130 29.594 29.700 0.041 0.000 0.944 42 E HN 0.481 nan 8.360 nan 0.000 0.492 43 E N 0.188 120.366 120.200 -0.038 0.000 2.343 43 E HA 0.111 4.460 4.350 -0.002 0.000 0.269 43 E C -0.821 175.741 176.600 -0.063 0.000 1.047 43 E CA -0.350 56.056 56.400 0.011 0.000 0.874 43 E CB 0.644 30.345 29.700 0.002 0.000 1.033 43 E HN -0.014 nan 8.360 nan 0.000 0.409 44 Y N 3.182 123.476 120.300 -0.011 0.000 2.486 44 Y HA 0.174 4.723 4.550 -0.002 0.000 0.348 44 Y C 0.353 176.236 175.900 -0.029 0.000 1.000 44 Y CA -0.017 58.074 58.100 -0.014 0.000 1.253 44 Y CB 0.323 38.775 38.460 -0.013 0.000 1.140 44 Y HN 0.301 nan 8.280 nan 0.000 0.526 45 R N 1.437 121.950 120.500 0.022 0.000 2.680 45 R HA 0.698 5.037 4.340 -0.002 0.000 0.269 45 R C -0.458 175.816 176.300 -0.044 0.000 1.026 45 R CA -1.251 54.842 56.100 -0.013 0.000 0.889 45 R CB 0.943 31.225 30.300 -0.029 0.000 1.241 45 R HN 0.719 nan 8.270 nan 0.000 0.463 46 G N 0.472 109.221 108.800 -0.085 0.000 2.539 46 G HA2 0.507 4.466 3.960 -0.002 0.000 0.258 46 G HA3 0.507 4.466 3.960 -0.002 0.000 0.258 46 G C -0.132 174.721 174.900 -0.077 0.000 1.202 46 G CA -0.208 44.831 45.100 -0.102 0.000 0.851 46 G HN 0.688 nan 8.290 nan 0.000 0.556 47 V N -1.965 117.858 119.914 -0.152 0.000 3.216 47 V HA 0.858 4.977 4.120 -0.002 0.000 0.302 47 V C -1.509 174.411 176.094 -0.290 0.000 1.286 47 V CA -1.459 60.788 62.300 -0.089 0.000 1.048 47 V CB 1.689 33.461 31.823 -0.085 0.000 1.081 47 V HN 0.585 nan 8.190 nan 0.000 0.442 48 F N 0.276 120.204 119.950 -0.037 0.000 2.578 48 F HA 0.823 5.349 4.527 -0.001 0.000 0.311 48 F C -0.281 175.503 175.800 -0.027 0.000 1.094 48 F CA -0.849 57.131 58.000 -0.034 0.000 0.923 48 F CB 2.520 41.516 39.000 -0.007 0.000 1.230 48 F HN 0.463 nan 8.300 nan 0.000 0.450 49 V N 2.206 122.189 119.914 0.115 0.000 2.409 49 V HA 0.555 4.674 4.120 -0.002 0.000 0.291 49 V C -0.499 175.642 176.094 0.078 0.000 1.020 49 V CA -0.463 61.876 62.300 0.065 0.000 0.848 49 V CB 1.858 33.678 31.823 -0.005 0.000 0.990 49 V HN 0.815 nan 8.190 nan 0.000 0.430 50 T N 6.640 121.233 114.554 0.066 0.000 2.829 50 T HA 0.717 5.067 4.350 -0.002 0.000 0.280 50 T C -0.534 174.168 174.700 0.003 0.000 0.999 50 T CA -0.401 61.724 62.100 0.041 0.000 0.983 50 T CB 1.304 70.199 68.868 0.045 0.000 0.968 50 T HN 0.339 nan 8.240 nan 0.000 0.446 51 L N 3.092 124.292 121.223 -0.038 0.000 2.346 51 L HA 0.746 5.085 4.340 -0.002 0.000 0.276 51 L C 0.400 177.211 176.870 -0.097 0.000 1.006 51 L CA -0.913 53.887 54.840 -0.066 0.000 0.817 51 L CB 2.132 44.135 42.059 -0.095 0.000 1.272 51 L HN 0.768 nan 8.230 nan 0.000 0.421 52 T N -1.180 113.332 114.554 -0.070 0.000 2.906 52 T HA 0.637 4.986 4.350 -0.002 0.000 0.295 52 T C -0.907 173.756 174.700 -0.061 0.000 1.075 52 T CA -0.809 61.249 62.100 -0.070 0.000 1.005 52 T CB 2.599 71.450 68.868 -0.029 0.000 1.136 52 T HN 0.657 nan 8.240 nan 0.000 0.498 53 E N 0.246 120.411 120.200 -0.058 0.000 2.281 53 E HA 0.491 4.840 4.350 -0.002 0.000 0.266 53 E C 0.530 177.118 176.600 -0.019 0.000 0.893 53 E CA -0.381 55.996 56.400 -0.038 0.000 0.798 53 E CB 0.621 30.292 29.700 -0.049 0.000 1.245 53 E HN 1.378 nan 8.360 nan 0.000 0.410 54 G N 2.987 111.782 108.800 -0.009 0.000 2.221 54 G HA2 -0.231 3.729 3.960 -0.002 0.000 0.265 54 G HA3 -0.231 3.729 3.960 -0.002 0.000 0.265 54 G C 0.910 175.811 174.900 0.002 0.000 1.041 54 G CA 0.553 45.653 45.100 -0.001 0.000 0.807 54 G HN 1.584 nan 8.290 nan 0.000 0.502 55 G N -2.114 106.687 108.800 0.000 0.000 2.184 55 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.264 55 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.264 55 G C 0.404 175.308 174.900 0.007 0.000 0.975 55 G CA 0.810 45.913 45.100 0.005 0.000 0.642 55 G HN 1.413 nan 8.290 nan 0.000 0.536 56 L N 0.063 121.289 121.223 0.004 0.000 2.331 56 L HA 0.706 5.045 4.340 -0.002 0.000 0.275 56 L C 0.650 177.512 176.870 -0.014 0.000 1.022 56 L CA -1.415 53.434 54.840 0.015 0.000 0.812 56 L CB 1.553 43.631 42.059 0.032 0.000 1.257 56 L HN 0.106 nan 8.230 nan 0.000 0.435 57 L N 2.014 123.246 121.223 0.014 0.000 2.499 57 L HA 0.047 4.386 4.340 -0.002 0.000 0.273 57 L C 0.874 177.540 176.870 -0.340 0.000 1.195 57 L CA 0.656 55.464 54.840 -0.054 0.000 0.882 57 L CB 0.304 42.433 42.059 0.116 0.000 1.133 57 L HN 0.609 nan 8.230 nan 0.000 0.483 58 R N 2.706 122.887 120.500 -0.532 0.000 2.344 58 R HA 0.511 4.850 4.340 -0.002 0.000 0.209 58 R C -0.157 175.434 176.300 -1.182 0.000 0.886 58 R CA 0.451 56.051 56.100 -0.834 0.000 1.040 58 R CB 0.590 30.672 30.300 -0.363 0.000 1.114 58 R HN 0.839 nan 8.270 nan 0.000 0.547 59 G N -1.318 107.042 108.800 -0.734 0.000 2.384 59 G HA2 0.353 4.312 3.960 -0.002 0.000 0.300 59 G HA3 0.353 4.312 3.960 -0.002 0.000 0.300 59 G C -1.840 173.029 174.900 -0.051 0.000 1.582 59 G CA -0.212 44.701 45.100 -0.312 0.000 0.875 59 G HN 0.180 nan 8.290 nan 0.000 0.628 60 C N 2.202 121.557 119.300 0.090 0.000 3.094 60 C HA 0.704 5.163 4.460 -0.002 0.000 0.414 60 C C -1.558 173.530 174.990 0.164 0.000 0.993 60 C CA -0.582 58.508 59.018 0.120 0.000 1.217 60 C CB 0.086 27.908 27.740 0.137 0.000 1.603 60 C HN 0.833 nan 8.230 nan 0.000 0.564 61 I N 4.527 125.181 120.570 0.139 0.000 2.802 61 I HA 0.877 5.046 4.170 -0.002 0.000 0.298 61 I C 0.418 176.549 176.117 0.022 0.000 1.176 61 I CA 0.119 61.486 61.300 0.112 0.000 1.025 61 I CB 1.822 39.845 38.000 0.038 0.000 1.243 61 I HN 1.056 nan 8.210 nan 0.000 0.424 62 G N 2.857 111.569 108.800 -0.147 0.000 2.608 62 G HA2 0.572 4.531 3.960 -0.002 0.000 0.291 62 G HA3 0.572 4.531 3.960 -0.002 0.000 0.291 62 G C -1.861 172.681 174.900 -0.597 0.000 1.425 62 G CA -0.580 44.053 45.100 -0.778 0.000 0.787 62 G HN 0.641 nan 8.290 nan 0.000 0.484 63 H N 1.222 119.822 119.070 -0.785 0.000 2.887 63 H HA 0.284 4.839 4.556 -0.002 0.000 0.300 63 H C -1.681 173.384 175.328 -0.438 0.000 1.038 63 H CA -1.970 53.829 56.048 -0.416 0.000 1.352 63 H CB 2.979 32.612 29.762 -0.213 0.000 1.473 63 H HN 0.306 nan 8.280 nan 0.000 0.503 64 P HA -0.184 nan 4.420 nan 0.000 0.221 64 P C -0.072 177.059 177.300 -0.282 0.000 1.150 64 P CA 0.976 63.989 63.100 -0.144 0.000 0.800 64 P CB 0.356 32.048 31.700 -0.014 0.000 0.787 65 Y N 1.677 121.907 120.300 -0.115 0.000 2.336 65 Y HA 0.198 4.747 4.550 -0.002 0.000 0.331 65 Y C -1.247 174.590 175.900 -0.104 0.000 1.211 65 Y CA -2.413 55.605 58.100 -0.135 0.000 1.346 65 Y CB -0.083 38.319 38.460 -0.097 0.000 1.271 65 Y HN -0.038 nan 8.280 nan 0.000 0.538 66 P HA 0.058 nan 4.420 nan 0.000 0.218 66 P C -0.731 176.672 177.300 0.170 0.000 1.793 66 P CA -0.062 63.086 63.100 0.080 0.000 0.941 66 P CB -0.136 31.588 31.700 0.040 0.000 1.919 67 D N -1.819 118.676 120.400 0.159 0.000 2.350 67 D HA 0.044 4.683 4.640 -0.002 0.000 0.213 67 D C 0.241 176.712 176.300 0.285 0.000 1.031 67 D CA 0.058 54.160 54.000 0.170 0.000 0.861 67 D CB 0.064 40.889 40.800 0.041 0.000 0.926 67 D HN 0.003 nan 8.370 nan 0.000 0.520 68 S N -0.723 115.091 115.700 0.190 0.000 2.632 68 S HA 0.568 5.037 4.470 -0.002 0.000 0.289 68 S C -0.286 174.081 174.600 -0.387 0.000 1.115 68 S CA -0.896 57.293 58.200 -0.018 0.000 0.889 68 S CB 1.690 64.906 63.200 0.026 0.000 1.116 68 S HN 0.317 nan 8.310 nan 0.000 0.486 69 T N 0.085 114.239 114.554 -0.666 0.000 2.856 69 T HA 0.192 4.541 4.350 -0.002 0.000 0.306 69 T C 1.297 175.848 174.700 -0.250 0.000 1.062 69 T CA -0.504 61.221 62.100 -0.626 0.000 1.083 69 T CB 0.117 68.722 68.868 -0.439 0.000 0.984 69 T HN 0.379 nan 8.240 nan 0.000 0.542 70 L N 1.097 122.221 121.223 -0.164 0.000 2.013 70 L HA -0.073 4.266 4.340 -0.002 0.000 0.212 70 L C 2.670 179.559 176.870 0.032 0.000 1.073 70 L CA 2.126 56.922 54.840 -0.074 0.000 0.753 70 L CB -1.007 40.969 42.059 -0.139 0.000 0.890 70 L HN 0.942 nan 8.230 nan 0.000 0.432 71 K N -0.881 119.583 120.400 0.106 0.000 2.020 71 K HA -0.232 4.087 4.320 -0.002 0.000 0.212 71 K C 1.928 178.533 176.600 0.008 0.000 1.050 71 K CA 1.903 58.258 56.287 0.113 0.000 0.929 71 K CB -0.158 32.383 32.500 0.068 0.000 0.714 71 K HN 0.393 nan 8.250 nan 0.000 0.443 72 E N 0.180 120.358 120.200 -0.037 0.000 2.107 72 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 72 E C 1.991 178.562 176.600 -0.049 0.000 0.982 72 E CA 1.078 57.454 56.400 -0.040 0.000 0.809 72 E CB -0.265 29.408 29.700 -0.045 0.000 0.756 72 E HN 0.465 nan 8.360 nan 0.000 0.459 73 A N 1.295 124.075 122.820 -0.067 0.000 1.902 73 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 73 A C 2.335 179.797 177.584 -0.204 0.000 1.181 73 A CA 1.110 53.067 52.037 -0.134 0.000 0.623 73 A CB -0.640 18.294 19.000 -0.111 0.000 0.818 73 A HN 0.163 nan 8.150 nan 0.000 0.443 74 I N -0.536 119.974 120.570 -0.101 0.000 2.179 74 I HA -0.215 3.954 4.170 -0.002 0.000 0.242 74 I C 2.445 178.508 176.117 -0.090 0.000 1.088 74 I CA 0.694 61.950 61.300 -0.073 0.000 1.357 74 I CB -0.306 37.706 38.000 0.021 0.000 1.051 74 I HN 0.258 nan 8.210 nan 0.000 0.409 75 L N 0.776 121.958 121.223 -0.068 0.000 1.963 75 L HA -0.330 4.009 4.340 -0.002 0.000 0.220 75 L C 2.324 179.136 176.870 -0.097 0.000 1.076 75 L CA 2.557 57.358 54.840 -0.064 0.000 0.772 75 L CB -1.185 40.850 42.059 -0.040 0.000 0.892 75 L HN 0.346 nan 8.230 nan 0.000 0.435 76 D N -1.019 119.318 120.400 -0.105 0.000 2.097 76 D HA -0.156 4.483 4.640 -0.002 0.000 0.195 76 D C 2.173 178.367 176.300 -0.176 0.000 0.989 76 D CA 1.590 55.524 54.000 -0.110 0.000 0.827 76 D CB 0.236 41.023 40.800 -0.022 0.000 0.966 76 D HN 0.174 nan 8.370 nan 0.000 0.456 77 S N -0.336 115.192 115.700 -0.286 0.000 2.383 77 S HA -0.162 4.307 4.470 -0.002 0.000 0.229 77 S C 2.043 176.550 174.600 -0.155 0.000 1.030 77 S CA 1.056 59.087 58.200 -0.281 0.000 1.002 77 S CB -0.470 62.513 63.200 -0.363 0.000 0.829 77 S HN 0.472 nan 8.310 nan 0.000 0.467 78 A N 1.957 124.698 122.820 -0.132 0.000 1.858 78 A HA -0.082 4.237 4.320 -0.002 0.000 0.216 78 A C 2.205 179.712 177.584 -0.127 0.000 1.190 78 A CA 1.667 53.647 52.037 -0.096 0.000 0.617 78 A CB -0.822 18.136 19.000 -0.071 0.000 0.827 78 A HN 0.610 nan 8.150 nan 0.000 0.443 79 I N -2.053 118.401 120.570 -0.193 0.000 2.286 79 I HA -0.126 4.044 4.170 -0.002 0.000 0.248 79 I C 2.034 177.977 176.117 -0.290 0.000 1.115 79 I CA 2.398 63.493 61.300 -0.341 0.000 1.392 79 I CB -0.686 36.948 38.000 -0.610 0.000 1.065 79 I HN 0.058 nan 8.210 nan 0.000 0.418 80 S N 1.137 116.722 115.700 -0.193 0.000 2.387 80 S HA 0.085 4.554 4.470 -0.002 0.000 0.226 80 S C 2.225 176.795 174.600 -0.050 0.000 1.026 80 S CA 1.062 59.197 58.200 -0.109 0.000 0.972 80 S CB -0.573 62.592 63.200 -0.058 0.000 0.814 80 S HN 0.712 nan 8.310 nan 0.000 0.477 81 A N 1.032 123.823 122.820 -0.049 0.000 2.015 81 A HA 0.235 4.554 4.320 -0.002 0.000 0.219 81 A C 2.128 179.700 177.584 -0.020 0.000 1.163 81 A CA 1.498 53.530 52.037 -0.009 0.000 0.646 81 A CB -0.562 18.431 19.000 -0.012 0.000 0.806 81 A HN 0.499 nan 8.150 nan 0.000 0.448 82 A N -1.246 121.545 122.820 -0.048 0.000 2.095 82 A HA 0.211 4.530 4.320 -0.002 0.000 0.212 82 A C 1.957 179.536 177.584 -0.008 0.000 1.162 82 A CA 1.810 53.825 52.037 -0.036 0.000 0.753 82 A CB -0.210 18.765 19.000 -0.041 0.000 0.840 82 A HN 0.764 nan 8.150 nan 0.000 0.468 83 T N -5.254 109.283 114.554 -0.028 0.000 3.041 83 T HA 0.283 4.632 4.350 -0.002 0.000 0.276 83 T C 0.913 175.628 174.700 0.025 0.000 0.948 83 T CA -0.148 61.959 62.100 0.012 0.000 0.885 83 T CB 0.049 68.918 68.868 0.003 0.000 1.175 83 T HN 0.287 nan 8.240 nan 0.000 0.529 84 R N 1.078 121.586 120.500 0.014 0.000 2.659 84 R HA 0.289 4.628 4.340 -0.002 0.000 0.418 84 R C -0.781 175.559 176.300 0.066 0.000 1.076 84 R CA -0.372 55.748 56.100 0.034 0.000 1.093 84 R CB 0.511 30.816 30.300 0.008 0.000 1.400 84 R HN 0.194 nan 8.270 nan 0.000 0.583 85 D N 2.379 122.844 120.400 0.107 0.000 2.380 85 D HA 0.093 4.732 4.640 -0.002 0.000 0.230 85 D C -1.403 174.979 176.300 0.137 0.000 1.154 85 D CA -2.155 51.942 54.000 0.161 0.000 0.859 85 D CB 1.486 42.462 40.800 0.294 0.000 1.045 85 D HN 0.019 nan 8.370 nan 0.000 0.495 86 P HA -0.072 nan 4.420 nan 0.000 0.236 86 P C 0.736 178.012 177.300 -0.040 0.000 1.172 86 P CA 0.438 63.553 63.100 0.025 0.000 0.759 86 P CB 0.359 32.070 31.700 0.019 0.000 0.843 87 R N -1.766 118.673 120.500 -0.102 0.000 2.237 87 R HA 0.219 4.559 4.340 -0.002 0.000 0.195 87 R C 0.468 176.401 176.300 -0.611 0.000 0.956 87 R CA 0.430 56.282 56.100 -0.413 0.000 1.029 87 R CB 0.085 29.992 30.300 -0.654 0.000 0.972 87 R HN 0.206 nan 8.270 nan 0.000 0.493 88 F N 0.740 120.704 119.950 0.024 0.000 2.611 88 F HA 0.445 4.971 4.527 -0.002 0.000 0.324 88 F C -1.986 173.828 175.800 0.023 0.000 1.061 88 F CA -2.942 55.072 58.000 0.023 0.000 0.954 88 F CB 0.808 39.822 39.000 0.023 0.000 1.301 88 F HN -0.222 nan 8.300 nan 0.000 0.482 89 P HA 0.180 nan 4.420 nan 0.000 0.276 89 P C -0.676 176.701 177.300 0.129 0.000 1.244 89 P CA -0.332 62.850 63.100 0.136 0.000 0.801 89 P CB 0.673 32.437 31.700 0.107 0.000 1.006 90 T N 0.468 115.079 114.554 0.095 0.000 2.937 90 T HA 0.144 4.493 4.350 -0.002 0.000 0.316 90 T C 0.589 175.329 174.700 0.066 0.000 1.079 90 T CA -0.331 61.818 62.100 0.082 0.000 1.131 90 T CB -0.016 68.900 68.868 0.081 0.000 1.000 90 T HN 0.372 nan 8.240 nan 0.000 0.549 91 V N 0.714 120.658 119.914 0.050 0.000 2.555 91 V HA 0.415 4.534 4.120 -0.002 0.000 0.286 91 V C 0.291 176.411 176.094 0.044 0.000 1.044 91 V CA -0.841 61.478 62.300 0.031 0.000 1.026 91 V CB 0.691 32.518 31.823 0.008 0.000 0.981 91 V HN 0.631 nan 8.190 nan 0.000 0.480 92 E N 3.042 123.262 120.200 0.035 0.000 2.319 92 E HA 0.158 4.507 4.350 -0.002 0.000 0.268 92 E C 0.793 177.412 176.600 0.031 0.000 1.050 92 E CA -0.288 56.133 56.400 0.035 0.000 0.878 92 E CB 1.506 31.223 29.700 0.028 0.000 1.066 92 E HN 0.891 nan 8.360 nan 0.000 0.406 93 Q N 1.432 121.251 119.800 0.031 0.000 2.096 93 Q HA -0.247 4.092 4.340 -0.002 0.000 0.208 93 Q C 0.766 176.777 176.000 0.018 0.000 0.993 93 Q CA 2.488 58.307 55.803 0.027 0.000 0.862 93 Q CB 0.019 28.769 28.738 0.020 0.000 0.915 93 Q HN 0.537 nan 8.270 nan 0.000 0.416 94 D N -0.531 119.878 120.400 0.015 0.000 2.378 94 D HA -0.057 4.582 4.640 -0.002 0.000 0.227 94 D C 0.009 176.314 176.300 0.009 0.000 1.012 94 D CA 0.376 54.382 54.000 0.010 0.000 0.905 94 D CB -0.031 40.775 40.800 0.009 0.000 0.895 94 D HN 0.341 nan 8.370 nan 0.000 0.532 98 N N 1.000 119.699 118.700 -0.001 0.000 2.200 98 N HA 0.359 5.098 4.740 -0.002 0.000 0.224 98 N C -0.758 174.747 175.510 -0.008 0.000 1.179 98 N CA -0.281 52.767 53.050 -0.003 0.000 0.877 98 N CB 0.882 39.368 38.487 -0.002 0.000 1.072 98 N HN 0.093 nan 8.380 nan 0.000 0.519 99 I N 1.343 121.907 120.570 -0.010 0.000 2.493 99 I HA 0.284 4.453 4.170 -0.002 0.000 0.298 99 I C -0.760 175.350 176.117 -0.011 0.000 0.998 99 I CA -0.873 60.416 61.300 -0.018 0.000 1.137 99 I CB 1.872 39.856 38.000 -0.027 0.000 1.310 99 I HN -0.170 nan 8.210 nan 0.000 0.445 100 L N 6.034 127.250 121.223 -0.012 0.000 2.295 100 L HA 0.497 4.836 4.340 -0.002 0.000 0.285 100 L C -0.200 176.670 176.870 0.000 0.000 1.035 100 L CA -0.681 54.159 54.840 0.000 0.000 0.806 100 L CB 1.561 43.623 42.059 0.005 0.000 1.214 100 L HN 0.228 nan 8.230 nan 0.000 0.426 101 V N 3.471 123.393 119.914 0.013 0.000 2.427 101 V HA 0.409 4.528 4.120 -0.002 0.000 0.286 101 V C 0.066 176.184 176.094 0.041 0.000 1.034 101 V CA -0.678 61.634 62.300 0.019 0.000 0.893 101 V CB 1.979 33.814 31.823 0.019 0.000 0.982 101 V HN 0.734 nan 8.190 nan 0.000 0.452 102 E N 2.961 123.188 120.200 0.045 0.000 2.238 102 E HA 0.725 5.074 4.350 -0.002 0.000 0.267 102 E C -1.639 175.012 176.600 0.085 0.000 0.887 102 E CA -0.684 55.755 56.400 0.066 0.000 0.769 102 E CB 2.803 32.532 29.700 0.048 0.000 1.187 102 E HN 0.409 nan 8.360 nan 0.000 0.416 103 V N 2.069 122.055 119.914 0.121 0.000 2.569 103 V HA 0.274 4.393 4.120 -0.002 0.000 0.301 103 V C -0.596 175.588 176.094 0.151 0.000 1.044 103 V CA -0.764 61.618 62.300 0.138 0.000 0.874 103 V CB 2.032 33.946 31.823 0.152 0.000 1.002 103 V HN 0.696 nan 8.190 nan 0.000 0.424 104 T N 6.409 121.050 114.554 0.145 0.000 2.753 104 T HA 0.651 5.000 4.350 -0.002 0.000 0.297 104 T C -0.309 174.483 174.700 0.153 0.000 0.981 104 T CA -0.070 62.107 62.100 0.128 0.000 0.956 104 T CB 0.487 69.431 68.868 0.126 0.000 0.936 104 T HN 0.326 nan 8.240 nan 0.000 0.463 105 I N 4.012 124.655 120.570 0.121 0.000 2.354 105 I HA 0.384 4.553 4.170 -0.002 0.000 0.292 105 I C -0.021 176.147 176.117 0.085 0.000 0.989 105 I CA -0.466 60.891 61.300 0.095 0.000 1.188 105 I CB 1.115 39.170 38.000 0.092 0.000 1.342 105 I HN 0.411 nan 8.210 nan 0.000 0.457 106 L N 4.815 126.080 121.223 0.071 0.000 2.360 106 L HA 0.571 4.910 4.340 -0.002 0.000 0.271 106 L C 0.715 177.620 176.870 0.058 0.000 1.057 106 L CA -0.800 54.092 54.840 0.088 0.000 0.803 106 L CB 1.490 43.549 42.059 -0.001 0.000 1.207 106 L HN 0.679 nan 8.230 nan 0.000 0.445 107 T N -1.165 113.462 114.554 0.122 0.000 2.788 107 T HA 0.205 4.554 4.350 -0.002 0.000 0.287 107 T C -0.044 174.704 174.700 0.081 0.000 1.007 107 T CA -0.869 61.291 62.100 0.100 0.000 1.005 107 T CB 0.557 69.508 68.868 0.139 0.000 1.012 107 T HN 0.509 nan 8.240 nan 0.000 0.530 108 Q N 1.689 121.533 119.800 0.074 0.000 2.286 108 Q HA 0.229 4.569 4.340 -0.002 0.000 0.267 108 Q C -2.324 173.744 176.000 0.112 0.000 1.028 108 Q CA -1.553 54.292 55.803 0.070 0.000 0.901 108 Q CB -0.178 28.603 28.738 0.072 0.000 1.183 108 Q HN 0.461 nan 8.270 nan 0.000 0.392 109 P HA -0.117 nan 4.420 nan 0.000 0.264 109 P C -0.982 176.468 177.300 0.249 0.000 1.193 109 P CA 0.293 63.518 63.100 0.208 0.000 0.763 109 P CB 0.365 32.141 31.700 0.127 0.000 0.810 110 E N 1.909 122.254 120.200 0.241 0.000 2.199 110 E HA 0.346 4.695 4.350 -0.002 0.000 0.269 110 E C -0.662 175.998 176.600 0.101 0.000 0.899 110 E CA -1.324 55.188 56.400 0.185 0.000 0.772 110 E CB 1.619 31.369 29.700 0.083 0.000 1.155 110 E HN 0.175 nan 8.360 nan 0.000 0.408 111 K N 4.050 124.425 120.400 -0.041 0.000 2.412 111 K HA 0.135 4.454 4.320 -0.002 0.000 0.281 111 K C -0.388 176.043 176.600 -0.282 0.000 1.027 111 K CA -0.320 55.650 56.287 -0.528 0.000 0.989 111 K CB 0.483 32.619 32.500 -0.607 0.000 0.935 111 K HN 0.571 nan 8.250 nan 0.000 0.475 112 I N 4.704 125.099 120.570 -0.291 0.000 2.379 112 I HA 0.011 4.180 4.170 -0.002 0.000 0.290 112 I C 0.093 176.122 176.117 -0.148 0.000 1.063 112 I CA -0.321 60.875 61.300 -0.173 0.000 1.351 112 I CB 0.693 38.601 38.000 -0.153 0.000 1.410 112 I HN 0.513 nan 8.210 nan 0.000 0.505 113 N N 7.496 126.138 118.700 -0.097 0.000 3.083 113 N HA 0.495 5.234 4.740 -0.002 0.000 0.260 113 N C -0.611 174.875 175.510 -0.041 0.000 1.163 113 N CA -0.060 52.947 53.050 -0.071 0.000 1.060 113 N CB 1.289 39.743 38.487 -0.054 0.000 1.345 113 N HN 0.659 nan 8.380 nan 0.000 0.515 114 A N 0.314 123.114 122.820 -0.033 0.000 2.572 114 A HA 0.609 4.928 4.320 -0.002 0.000 0.295 114 A C 0.151 177.742 177.584 0.012 0.000 1.072 114 A CA -0.706 51.327 52.037 -0.007 0.000 0.691 114 A CB 0.881 19.880 19.000 -0.002 0.000 1.291 114 A HN 0.326 nan 8.150 nan 0.000 0.404 115 S N 1.155 116.869 115.700 0.024 0.000 2.596 115 S HA 0.343 4.812 4.470 -0.002 0.000 0.260 115 S C -1.906 172.741 174.600 0.080 0.000 1.336 115 S CA -0.337 57.886 58.200 0.037 0.000 0.993 115 S CB 0.149 63.367 63.200 0.029 0.000 0.923 115 S HN 0.399 nan 8.310 nan 0.000 0.567 116 P HA -0.053 nan 4.420 nan 0.000 0.216 116 P C 0.900 178.346 177.300 0.244 0.000 1.150 116 P CA 1.186 64.400 63.100 0.190 0.000 0.837 116 P CB -0.002 31.738 31.700 0.067 0.000 0.786 117 K N -0.371 120.109 120.400 0.134 0.000 2.362 117 K HA -0.106 4.213 4.320 -0.002 0.000 0.200 117 K C 1.635 178.310 176.600 0.125 0.000 1.046 117 K CA 1.135 57.499 56.287 0.127 0.000 0.952 117 K CB -0.412 32.128 32.500 0.067 0.000 0.753 117 K HN 0.345 nan 8.250 nan 0.000 0.466 118 E N -0.538 119.725 120.200 0.105 0.000 2.473 118 E HA 0.109 4.458 4.350 -0.002 0.000 0.204 118 E C 1.460 178.093 176.600 0.054 0.000 0.994 118 E CA -0.118 56.323 56.400 0.068 0.000 0.945 118 E CB 0.148 29.873 29.700 0.042 0.000 0.990 118 E HN 0.111 nan 8.360 nan 0.000 0.493 119 L N 1.467 122.736 121.223 0.077 0.000 2.043 119 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 119 L C -0.599 176.224 176.870 -0.079 0.000 1.075 119 L CA 1.713 56.553 54.840 0.001 0.000 0.752 119 L CB -1.281 40.794 42.059 0.026 0.000 0.891 119 L HN 0.106 nan 8.230 nan 0.000 0.432 120 P HA -0.157 nan 4.420 nan 0.000 0.216 120 P C 0.809 178.087 177.300 -0.036 0.000 1.150 120 P CA 1.347 64.377 63.100 -0.116 0.000 0.837 120 P CB -0.008 31.653 31.700 -0.065 0.000 0.786 121 D N -1.303 119.096 120.400 -0.003 0.000 2.348 121 D HA -0.070 4.569 4.640 -0.002 0.000 0.216 121 D C 1.563 177.873 176.300 0.017 0.000 0.970 121 D CA 0.790 54.797 54.000 0.011 0.000 0.889 121 D CB -0.124 40.688 40.800 0.019 0.000 0.912 121 D HN 0.149 nan 8.370 nan 0.000 0.524 122 K N -0.106 120.300 120.400 0.010 0.000 2.323 122 K HA 0.127 4.446 4.320 -0.002 0.000 0.197 122 K C 0.382 177.026 176.600 0.074 0.000 1.043 122 K CA 0.075 56.377 56.287 0.025 0.000 0.997 122 K CB 0.733 33.226 32.500 -0.012 0.000 0.807 122 K HN 0.003 nan 8.250 nan 0.000 0.497 123 V N 3.348 123.294 119.914 0.053 0.000 2.432 123 V HA 0.094 4.213 4.120 -0.002 0.000 0.271 123 V C 0.034 176.216 176.094 0.146 0.000 1.046 123 V CA -0.355 62.026 62.300 0.135 0.000 0.945 123 V CB 0.763 32.611 31.823 0.040 0.000 0.992 123 V HN 0.115 nan 8.190 nan 0.000 0.471 124 E N 5.138 125.460 120.200 0.203 0.000 2.081 124 E HA 0.372 4.721 4.350 -0.002 0.000 0.276 124 E C -0.662 175.893 176.600 -0.075 0.000 0.950 124 E CA -0.711 55.668 56.400 -0.036 0.000 0.776 124 E CB 1.383 30.939 29.700 -0.241 0.000 1.094 124 E HN 0.447 nan 8.360 nan 0.000 0.402 125 I N 2.619 123.151 120.570 -0.063 0.000 2.598 125 I HA 0.063 4.232 4.170 -0.002 0.000 0.284 125 I C 1.491 177.473 176.117 -0.225 0.000 1.140 125 I CA 0.979 62.177 61.300 -0.171 0.000 1.420 125 I CB 0.019 37.946 38.000 -0.121 0.000 1.387 125 I HN 0.968 nan 8.210 nan 0.000 0.553 126 G N 6.014 114.589 108.800 -0.375 0.000 2.339 126 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.209 126 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.209 126 G C 1.096 175.865 174.900 -0.219 0.000 1.015 126 G CA 0.349 45.223 45.100 -0.377 0.000 0.635 126 G HN 0.580 nan 8.290 nan 0.000 0.499 127 K N 0.262 120.528 120.400 -0.222 0.000 2.286 127 K HA 0.253 4.572 4.320 -0.002 0.000 0.203 127 K C 0.599 177.083 176.600 -0.193 0.000 1.078 127 K CA 0.057 56.199 56.287 -0.243 0.000 0.957 127 K CB 0.258 32.542 32.500 -0.359 0.000 1.018 127 K HN 0.547 nan 8.250 nan 0.000 0.484 128 H N -0.292 118.703 119.070 -0.125 0.000 2.548 128 H HA 0.336 4.891 4.556 -0.002 0.000 0.331 128 H C -0.134 175.081 175.328 -0.190 0.000 1.093 128 H CA -0.712 55.233 56.048 -0.171 0.000 1.367 128 H CB 1.715 31.416 29.762 -0.101 0.000 1.455 128 H HN 0.355 nan 8.280 nan 0.000 0.519 129 G N 2.042 110.528 108.800 -0.523 0.000 2.471 129 G HA2 0.580 4.539 3.960 -0.002 0.000 0.332 129 G HA3 0.580 4.539 3.960 -0.002 0.000 0.332 129 G C -1.151 173.167 174.900 -0.970 0.000 1.176 129 G CA -0.672 43.906 45.100 -0.870 0.000 0.949 129 G HN 0.433 nan 8.290 nan 0.000 0.488 130 L N -0.011 120.854 121.223 -0.597 0.000 2.371 130 L HA 0.597 4.936 4.340 -0.002 0.000 0.262 130 L C -0.740 176.145 176.870 0.026 0.000 1.006 130 L CA -0.829 53.819 54.840 -0.320 0.000 0.818 130 L CB 2.603 44.329 42.059 -0.555 0.000 1.354 130 L HN 0.290 nan 8.230 nan 0.000 0.415 131 I N 2.140 122.794 120.570 0.141 0.000 2.447 131 I HA 0.404 4.573 4.170 -0.002 0.000 0.287 131 I C -0.864 175.369 176.117 0.195 0.000 1.023 131 I CA -0.755 60.661 61.300 0.195 0.000 1.083 131 I CB 2.386 40.527 38.000 0.235 0.000 1.245 131 I HN 0.158 nan 8.210 nan 0.000 0.434 132 V N 6.515 126.517 119.914 0.147 0.000 2.398 132 V HA 0.419 4.538 4.120 -0.002 0.000 0.286 132 V C -0.133 176.058 176.094 0.162 0.000 1.026 132 V CA -0.574 61.816 62.300 0.149 0.000 0.868 132 V CB 1.880 33.763 31.823 0.100 0.000 0.982 132 V HN 0.632 nan 8.190 nan 0.000 0.443 133 K N 4.073 124.587 120.400 0.190 0.000 2.378 133 K HA 0.653 4.972 4.320 -0.002 0.000 0.252 133 K C -1.087 175.568 176.600 0.092 0.000 0.931 133 K CA -0.648 55.719 56.287 0.133 0.000 0.794 133 K CB 1.849 34.440 32.500 0.152 0.000 1.181 133 K HN 0.714 nan 8.250 nan 0.000 0.425 134 Q N 3.208 123.028 119.800 0.034 0.000 2.483 134 Q HA 0.316 4.655 4.340 -0.002 0.000 0.245 134 Q C -0.066 175.891 176.000 -0.072 0.000 0.902 134 Q CA 0.235 56.036 55.803 -0.004 0.000 0.767 134 Q CB 1.340 30.087 28.738 0.014 0.000 1.341 134 Q HN 0.962 nan 8.270 nan 0.000 0.453 135 G N 2.330 111.035 108.800 -0.159 0.000 2.565 135 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.295 135 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.295 135 G C -0.073 174.557 174.900 -0.450 0.000 1.165 135 G CA 0.852 45.718 45.100 -0.390 0.000 0.977 135 G HN 0.639 nan 8.290 nan 0.000 0.546 136 Y N 0.625 120.918 120.300 -0.013 0.000 2.478 136 Y HA 0.404 4.953 4.550 -0.002 0.000 0.261 136 Y C 2.306 178.184 175.900 -0.037 0.000 1.127 136 Y CA -0.273 57.807 58.100 -0.033 0.000 1.288 136 Y CB -0.276 38.163 38.460 -0.035 0.000 1.084 136 Y HN 0.521 nan 8.280 nan 0.000 0.530 137 C N 1.831 121.176 119.300 0.075 0.000 2.637 137 C HA 0.427 4.886 4.460 -0.002 0.000 0.418 137 C C 0.307 175.319 174.990 0.036 0.000 1.319 137 C CA -0.168 58.881 59.018 0.052 0.000 1.949 137 C CB -0.572 27.198 27.740 0.049 0.000 2.639 137 C HN 0.428 nan 8.230 nan 0.000 0.594 138 Q N 1.028 120.849 119.800 0.036 0.000 2.391 138 Q HA 0.609 4.948 4.340 -0.002 0.000 0.279 138 Q C -0.856 175.231 176.000 0.146 0.000 1.028 138 Q CA -0.264 55.579 55.803 0.066 0.000 0.836 138 Q CB 2.190 30.918 28.738 -0.017 0.000 1.414 138 Q HN 0.943 nan 8.270 nan 0.000 0.397 139 G N 1.636 110.563 108.800 0.211 0.000 2.706 139 G HA2 0.662 4.621 3.960 -0.002 0.000 0.297 139 G HA3 0.662 4.621 3.960 -0.002 0.000 0.297 139 G C -1.978 173.037 174.900 0.193 0.000 1.403 139 G CA -0.544 44.694 45.100 0.232 0.000 0.954 139 G HN 0.613 nan 8.290 nan 0.000 0.500 140 L N -0.527 120.764 121.223 0.113 0.000 2.424 140 L HA 0.928 5.267 4.340 -0.002 0.000 0.258 140 L C -1.485 175.396 176.870 0.019 0.000 0.995 140 L CA -1.233 53.609 54.840 0.004 0.000 0.821 140 L CB 1.803 43.727 42.059 -0.225 0.000 1.383 140 L HN 0.460 nan 8.230 nan 0.000 0.410 141 L N 2.904 124.141 121.223 0.022 0.000 2.410 141 L HA 0.554 4.893 4.340 -0.002 0.000 0.270 141 L C -0.518 176.455 176.870 0.171 0.000 0.983 141 L CA -0.725 54.158 54.840 0.070 0.000 0.822 141 L CB 2.116 44.189 42.059 0.023 0.000 1.285 141 L HN 0.659 nan 8.230 nan 0.000 0.409 142 L N 3.619 124.960 121.223 0.197 0.000 2.467 142 L HA 0.098 4.437 4.340 -0.002 0.000 0.270 142 L C -1.324 175.631 176.870 0.142 0.000 1.205 142 L CA -1.273 53.682 54.840 0.191 0.000 0.828 142 L CB 0.350 42.451 42.059 0.070 0.000 1.101 142 L HN 0.407 nan 8.230 nan 0.000 0.479 143 P HA -0.237 nan 4.420 nan 0.000 0.216 143 P C 1.193 178.397 177.300 -0.161 0.000 1.153 143 P CA 1.109 64.172 63.100 -0.061 0.000 0.858 143 P CB -0.012 31.630 31.700 -0.097 0.000 0.789 144 Q N -0.377 119.326 119.800 -0.162 0.000 2.437 144 Q HA -0.064 4.275 4.340 -0.002 0.000 0.210 144 Q C 1.711 177.555 176.000 -0.260 0.000 0.972 144 Q CA 1.235 56.891 55.803 -0.245 0.000 0.903 144 Q CB -1.340 27.246 28.738 -0.253 0.000 0.967 144 Q HN 0.131 nan 8.270 nan 0.000 0.486 145 V N 2.096 121.900 119.914 -0.184 0.000 2.261 145 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 145 V C 2.695 178.579 176.094 -0.349 0.000 1.047 145 V CA 2.075 64.274 62.300 -0.169 0.000 1.015 145 V CB -1.254 30.596 31.823 0.045 0.000 0.642 145 V HN 0.513 nan 8.190 nan 0.000 0.446 146 A N 1.193 123.582 122.820 -0.718 0.000 1.851 146 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 146 A C 0.868 178.176 177.584 -0.460 0.000 1.195 146 A CA 2.181 53.746 52.037 -0.787 0.000 0.622 146 A CB -2.064 16.122 19.000 -1.357 0.000 0.831 146 A HN 0.575 nan 8.150 nan 0.000 0.444 147 P HA -0.185 nan 4.420 nan 0.000 0.215 147 P C 0.878 178.067 177.300 -0.186 0.000 1.153 147 P CA 1.581 64.409 63.100 -0.452 0.000 0.853 147 P CB -0.243 30.932 31.700 -0.875 0.000 0.788 148 E N -0.788 119.244 120.200 -0.280 0.000 2.347 148 E HA -0.025 4.324 4.350 -0.002 0.000 0.196 148 E C 0.834 177.441 176.600 0.012 0.000 1.008 148 E CA 0.406 56.657 56.400 -0.247 0.000 0.852 148 E CB -0.235 29.223 29.700 -0.404 0.000 0.783 148 E HN 0.360 nan 8.360 nan 0.000 0.505 149 N N 1.372 120.033 118.700 -0.065 0.000 2.365 149 N HA 0.034 4.773 4.740 -0.002 0.000 0.257 149 N C -0.875 174.607 175.510 -0.047 0.000 1.287 149 N CA -0.045 52.983 53.050 -0.037 0.000 0.882 149 N CB 0.743 39.184 38.487 -0.078 0.000 1.250 149 N HN 0.022 nan 8.380 nan 0.000 0.507 153 S N -0.618 115.084 115.700 0.003 0.000 2.359 153 S HA -0.117 4.352 4.470 -0.002 0.000 0.224 153 S C 1.949 176.508 174.600 -0.069 0.000 1.035 153 S CA 1.433 59.628 58.200 -0.008 0.000 1.018 153 S CB -0.581 62.598 63.200 -0.036 0.000 0.876 153 S HN 0.501 nan 8.310 nan 0.000 0.448 154 I N 1.839 122.380 120.570 -0.047 0.000 2.179 154 I HA -0.219 3.950 4.170 -0.002 0.000 0.242 154 I C 2.110 178.264 176.117 0.062 0.000 1.088 154 I CA 1.224 62.502 61.300 -0.036 0.000 1.357 154 I CB -0.454 37.622 38.000 0.127 0.000 1.051 154 I HN 0.192 nan 8.210 nan 0.000 0.409 155 D N 0.604 121.087 120.400 0.139 0.000 2.092 155 D HA -0.216 4.423 4.640 -0.002 0.000 0.193 155 D C 2.046 178.573 176.300 0.378 0.000 0.994 155 D CA 1.364 55.531 54.000 0.278 0.000 0.828 155 D CB -0.493 40.442 40.800 0.225 0.000 0.963 155 D HN 0.174 nan 8.370 nan 0.000 0.450 156 F N 1.424 121.386 119.950 0.020 0.000 2.091 156 F HA -0.142 4.384 4.527 -0.002 0.000 0.299 156 F C 2.352 178.115 175.800 -0.062 0.000 1.103 156 F CA 0.817 58.800 58.000 -0.027 0.000 1.228 156 F CB -0.739 38.203 39.000 -0.097 0.000 0.984 156 F HN -0.096 nan 8.300 nan 0.000 0.477 157 L N -1.134 120.001 121.223 -0.148 0.000 2.046 157 L HA -0.253 4.086 4.340 -0.002 0.000 0.208 157 L C 2.510 179.271 176.870 -0.181 0.000 1.077 157 L CA 1.561 56.116 54.840 -0.476 0.000 0.747 157 L CB -0.896 40.381 42.059 -1.304 0.000 0.896 157 L HN -0.013 nan 8.230 nan 0.000 0.432 158 S N -1.476 114.259 115.700 0.059 0.000 2.368 158 S HA -0.197 4.272 4.470 -0.002 0.000 0.224 158 S C 1.876 176.542 174.600 0.110 0.000 1.029 158 S CA 1.167 59.526 58.200 0.265 0.000 0.988 158 S CB -0.377 62.975 63.200 0.252 0.000 0.838 158 S HN 0.475 nan 8.310 nan 0.000 0.462 159 H N 1.001 120.136 119.070 0.109 0.000 2.389 159 H HA 0.004 4.559 4.556 -0.002 0.000 0.299 159 H C 2.387 177.742 175.328 0.046 0.000 1.081 159 H CA 1.776 57.881 56.048 0.096 0.000 1.345 159 H CB -0.474 29.371 29.762 0.138 0.000 1.393 159 H HN 0.255 nan 8.280 nan 0.000 0.520 160 T N 0.238 114.835 114.554 0.072 0.000 2.867 160 T HA -0.103 4.246 4.350 -0.002 0.000 0.268 160 T C 1.415 176.141 174.700 0.043 0.000 1.057 160 T CA 0.627 62.711 62.100 -0.026 0.000 1.136 160 T CB -0.380 68.356 68.868 -0.221 0.000 0.874 160 T HN 0.290 nan 8.240 nan 0.000 0.466 164 A N 0.645 123.518 122.820 0.089 0.000 2.238 164 A HA 0.480 4.799 4.320 -0.002 0.000 0.208 164 A C 1.435 179.061 177.584 0.071 0.000 1.177 164 A CA 1.130 53.221 52.037 0.090 0.000 0.804 164 A CB -0.551 18.504 19.000 0.091 0.000 0.823 164 A HN 0.948 nan 8.150 nan 0.000 0.482 165 G N -1.574 107.264 108.800 0.064 0.000 2.157 165 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.248 165 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.248 165 G C 0.076 175.002 174.900 0.043 0.000 0.979 165 G CA 0.400 45.530 45.100 0.050 0.000 0.650 165 G HN 0.444 nan 8.290 nan 0.000 0.529 166 L N 0.349 121.601 121.223 0.049 0.000 2.365 166 L HA 0.743 5.082 4.340 -0.002 0.000 0.267 166 L C 1.276 178.168 176.870 0.036 0.000 1.033 166 L CA -0.616 54.248 54.840 0.041 0.000 0.802 166 L CB 1.454 43.543 42.059 0.051 0.000 1.267 166 L HN 0.183 nan 8.230 nan 0.000 0.457 167 S N 0.061 115.774 115.700 0.022 0.000 2.572 167 S HA 0.153 4.622 4.470 -0.002 0.000 0.279 167 S C -1.719 172.896 174.600 0.025 0.000 1.341 167 S CA -0.929 57.277 58.200 0.010 0.000 1.043 167 S CB 0.900 64.092 63.200 -0.013 0.000 0.887 167 S HN 0.356 nan 8.310 nan 0.000 0.516 168 P HA -0.071 nan 4.420 nan 0.000 0.221 168 P C 0.447 177.785 177.300 0.062 0.000 1.145 168 P CA 0.978 64.117 63.100 0.064 0.000 0.795 168 P CB -0.027 31.686 31.700 0.022 0.000 0.775 169 D N -1.447 118.905 120.400 -0.080 0.000 2.342 169 D HA 0.120 4.759 4.640 -0.002 0.000 0.221 169 D C 1.484 177.594 176.300 -0.316 0.000 1.101 169 D CA -0.021 53.794 54.000 -0.307 0.000 0.837 169 D CB -0.671 39.971 40.800 -0.264 0.000 0.938 169 D HN 0.007 nan 8.370 nan 0.000 0.508 170 A N 1.341 124.100 122.820 -0.101 0.000 1.940 170 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 170 A C 2.028 179.611 177.584 -0.001 0.000 1.176 170 A CA 1.475 53.493 52.037 -0.032 0.000 0.631 170 A CB -1.422 17.607 19.000 0.049 0.000 0.814 170 A HN 0.633 nan 8.150 nan 0.000 0.446 171 W N -0.293 121.004 121.300 -0.006 0.000 2.425 171 W HA -0.007 4.652 4.660 -0.002 0.000 0.277 171 W C 1.152 177.665 176.519 -0.009 0.000 1.231 171 W CA 1.228 58.567 57.345 -0.009 0.000 1.248 171 W CB -1.097 28.358 29.460 -0.008 0.000 1.117 171 W HN 0.110 nan 8.180 nan 0.000 0.568 172 V N 2.135 121.583 119.914 -0.776 0.000 2.667 172 V HA -0.182 3.937 4.120 -0.002 0.000 0.252 172 V C 1.970 177.887 176.094 -0.296 0.000 1.065 172 V CA 1.769 63.624 62.300 -0.741 0.000 1.083 172 V CB -0.739 30.521 31.823 -0.938 0.000 0.692 172 V HN 0.106 nan 8.190 nan 0.000 0.468 173 K N 0.212 120.487 120.400 -0.210 0.000 2.469 173 K HA 0.360 4.679 4.320 -0.002 0.000 0.201 173 K C 1.202 177.772 176.600 -0.051 0.000 1.028 173 K CA 0.602 56.821 56.287 -0.113 0.000 1.170 173 K CB 0.513 32.952 32.500 -0.102 0.000 0.874 173 K HN 0.491 nan 8.250 nan 0.000 0.507 174 G N 1.143 109.932 108.800 -0.019 0.000 2.131 174 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.223 174 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.223 174 G C 0.153 175.069 174.900 0.027 0.000 0.990 174 G CA -0.085 45.022 45.100 0.011 0.000 0.671 174 G HN 0.432 nan 8.290 nan 0.000 0.521 175 A N -0.014 122.838 122.820 0.054 0.000 2.407 175 A HA 0.589 4.908 4.320 -0.002 0.000 0.248 175 A C 0.598 178.225 177.584 0.072 0.000 1.082 175 A CA 0.100 52.177 52.037 0.065 0.000 0.785 175 A CB 0.313 19.369 19.000 0.092 0.000 1.020 175 A HN 0.510 nan 8.150 nan 0.000 0.489 176 E N 0.349 120.588 120.200 0.064 0.000 2.376 176 E HA 0.332 4.681 4.350 -0.002 0.000 0.266 176 E C -0.949 175.687 176.600 0.060 0.000 1.009 176 E CA 0.113 56.534 56.400 0.036 0.000 0.902 176 E CB 0.818 30.598 29.700 0.133 0.000 0.972 176 E HN 0.341 nan 8.360 nan 0.000 0.439 177 V N 4.486 124.344 119.914 -0.093 0.000 2.531 177 V HA 0.289 4.408 4.120 -0.002 0.000 0.301 177 V C -1.210 174.753 176.094 -0.218 0.000 1.034 177 V CA -0.799 61.471 62.300 -0.051 0.000 0.865 177 V CB 0.777 32.559 31.823 -0.068 0.000 0.995 177 V HN 0.530 nan 8.190 nan 0.000 0.424 178 Y N 3.120 123.411 120.300 -0.016 0.000 2.409 178 Y HA 0.684 5.233 4.550 -0.001 0.000 0.343 178 Y C 0.472 176.357 175.900 -0.024 0.000 0.973 178 Y CA -0.789 57.310 58.100 -0.001 0.000 1.064 178 Y CB 1.853 40.349 38.460 0.060 0.000 1.207 178 Y HN 0.852 nan 8.280 nan 0.000 0.452 179 C N 2.097 121.416 119.300 0.033 0.000 2.595 179 C HA 0.989 5.448 4.460 -0.002 0.000 0.338 179 C C -0.796 174.226 174.990 0.054 0.000 1.219 179 C CA -1.253 57.667 59.018 -0.163 0.000 1.811 179 C CB 0.382 27.738 27.740 -0.640 0.000 2.313 179 C HN 0.796 nan 8.230 nan 0.000 0.499 180 F N -1.410 118.531 119.950 -0.014 0.000 2.713 180 F HA 0.846 5.372 4.527 -0.001 0.000 0.311 180 F C -0.848 175.031 175.800 0.132 0.000 1.141 180 F CA -0.847 57.190 58.000 0.061 0.000 0.939 180 F CB 0.813 39.838 39.000 0.042 0.000 1.325 180 F HN 0.695 nan 8.300 nan 0.000 0.453 181 E N -0.112 120.279 120.200 0.318 0.000 2.428 181 E HA 0.827 5.177 4.350 -0.002 0.000 0.259 181 E C -0.936 175.798 176.600 0.224 0.000 0.930 181 E CA -1.542 54.964 56.400 0.178 0.000 0.823 181 E CB 2.474 32.233 29.700 0.098 0.000 1.403 181 E HN 1.041 nan 8.360 nan 0.000 0.415 182 G N -0.028 108.828 108.800 0.094 0.000 2.660 182 G HA2 0.509 4.468 3.960 -0.002 0.000 0.290 182 G HA3 0.509 4.468 3.960 -0.002 0.000 0.290 182 G C -1.902 172.975 174.900 -0.038 0.000 1.432 182 G CA -0.652 44.489 45.100 0.068 0.000 0.807 182 G HN 0.402 nan 8.290 nan 0.000 0.485 183 Q N -0.730 119.031 119.800 -0.065 0.000 2.377 183 Q HA 0.710 5.049 4.340 -0.002 0.000 0.279 183 Q C -1.669 174.186 176.000 -0.242 0.000 1.049 183 Q CA -0.987 54.693 55.803 -0.206 0.000 0.825 183 Q CB 2.505 31.091 28.738 -0.253 0.000 1.401 183 Q HN 0.486 nan 8.270 nan 0.000 0.404 184 I N 1.685 122.039 120.570 -0.360 0.000 2.433 184 I HA 0.483 4.652 4.170 -0.002 0.000 0.292 184 I C -1.220 174.623 176.117 -0.455 0.000 1.001 184 I CA -0.841 60.301 61.300 -0.263 0.000 1.119 184 I CB 1.213 39.132 38.000 -0.135 0.000 1.289 184 I HN 0.516 nan 8.210 nan 0.000 0.438 185 F N 5.402 125.361 119.950 0.015 0.000 2.482 185 F HA 0.542 5.068 4.527 -0.001 0.000 0.331 185 F C -0.046 175.766 175.800 0.021 0.000 1.115 185 F CA -0.655 57.355 58.000 0.018 0.000 0.955 185 F CB 1.730 40.744 39.000 0.023 0.000 1.136 185 F HN 0.318 nan 8.300 nan 0.000 0.452 186 K N 1.497 122.000 120.400 0.171 0.000 2.502 186 K HA 0.535 4.854 4.320 -0.002 0.000 0.257 186 K C -1.291 175.365 176.600 0.094 0.000 0.938 186 K CA -1.076 55.276 56.287 0.107 0.000 0.819 186 K CB 2.298 34.834 32.500 0.059 0.000 1.333 186 K HN 0.472 nan 8.250 nan 0.000 0.434 187 E N 1.610 121.852 120.200 0.069 0.000 2.344 187 E HA 0.040 4.389 4.350 -0.002 0.000 0.270 187 E C 0.065 176.690 176.600 0.041 0.000 1.021 187 E CA -0.140 56.291 56.400 0.052 0.000 0.887 187 E CB 1.046 30.768 29.700 0.036 0.000 0.997 187 E HN 0.438 nan 8.360 nan 0.000 0.429 188 K N 1.724 122.147 120.400 0.038 0.000 2.366 188 K HA 0.003 4.322 4.320 -0.002 0.000 0.198 188 K C 0.158 176.772 176.600 0.023 0.000 1.044 188 K CA 0.805 57.111 56.287 0.031 0.000 0.973 188 K CB 0.371 32.889 32.500 0.030 0.000 0.767 188 K HN 0.392 nan 8.250 nan 0.000 0.475 189 E N -0.578 119.635 120.200 0.021 0.000 2.388 189 E HA 0.172 4.521 4.350 -0.002 0.000 0.280 189 E C -2.927 173.682 176.600 0.014 0.000 1.019 189 E CA -2.167 54.242 56.400 0.015 0.000 0.806 189 E CB 1.932 31.640 29.700 0.013 0.000 1.246 189 E HN -0.200 nan 8.360 nan 0.000 0.443 190 P HA -0.021 nan 4.420 nan 0.000 0.256 190 P C -0.072 177.233 177.300 0.008 0.000 1.173 190 P CA 0.829 63.933 63.100 0.008 0.000 0.768 190 P CB 0.125 31.828 31.700 0.005 0.000 0.758 191 D N 1.178 121.583 120.400 0.008 0.000 3.012 191 D HA -0.153 4.486 4.640 -0.002 0.000 0.222 191 D C 0.889 177.193 176.300 0.007 0.000 1.167 191 D CA 1.739 55.742 54.000 0.005 0.000 0.854 191 D CB -1.040 39.761 40.800 0.002 0.000 1.107 191 D HN 0.584 nan 8.370 nan 0.000 0.421 192 G N -0.389 108.418 108.800 0.012 0.000 2.782 192 G HA2 0.426 4.386 3.960 -0.002 0.000 0.201 192 G HA3 0.426 4.386 3.960 -0.002 0.000 0.201 192 G C -0.428 174.483 174.900 0.019 0.000 1.374 192 G CA -0.345 44.764 45.100 0.014 0.000 1.039 192 G HN 0.286 nan 8.290 nan 0.000 0.576 193 E N -1.020 119.194 120.200 0.023 0.000 2.398 193 E HA 0.297 4.646 4.350 -0.002 0.000 0.263 193 E C -0.815 175.813 176.600 0.046 0.000 1.046 193 E CA -0.245 56.173 56.400 0.030 0.000 0.908 193 E CB 0.819 30.537 29.700 0.030 0.000 0.963 193 E HN 0.026 nan 8.360 nan 0.000 0.431 194 V N 6.429 126.379 119.914 0.060 0.000 2.417 194 V HA 0.330 4.449 4.120 -0.002 0.000 0.291 194 V C 0.255 176.431 176.094 0.137 0.000 1.024 194 V CA -0.558 61.803 62.300 0.101 0.000 0.861 194 V CB 0.946 32.830 31.823 0.102 0.000 0.985 194 V HN 0.542 nan 8.190 nan 0.000 0.436 195 I N 1.264 121.918 120.570 0.139 0.000 2.863 195 I HA 0.769 4.938 4.170 -0.002 0.000 0.311 195 I C -0.298 175.890 176.117 0.118 0.000 1.026 195 I CA -0.772 60.600 61.300 0.119 0.000 1.077 195 I CB 1.987 40.026 38.000 0.065 0.000 1.262 195 I HN 0.662 nan 8.210 nan 0.000 0.461 196 E N 2.569 122.787 120.200 0.031 0.000 2.158 196 E HA 0.269 4.618 4.350 -0.002 0.000 0.271 196 E C -1.234 175.263 176.600 -0.171 0.000 0.911 196 E CA -0.590 55.695 56.400 -0.191 0.000 0.767 196 E CB 1.506 31.074 29.700 -0.220 0.000 1.120 196 E HN 0.638 nan 8.360 nan 0.000 0.405 197 E N 3.982 124.049 120.200 -0.221 0.000 2.081 197 E HA 0.159 4.508 4.350 -0.002 0.000 0.276 197 E C -0.357 176.119 176.600 -0.207 0.000 0.950 197 E CA -0.209 56.116 56.400 -0.125 0.000 0.776 197 E CB 1.033 30.693 29.700 -0.067 0.000 1.094 197 E HN 0.489 nan 8.360 nan 0.000 0.402 198 K N 3.144 123.400 120.400 -0.240 0.000 2.418 198 K HA 0.109 4.428 4.320 -0.002 0.000 0.195 198 K C -0.360 175.924 176.600 -0.527 0.000 1.035 198 K CA 0.271 56.307 56.287 -0.419 0.000 1.003 198 K CB 0.156 32.334 32.500 -0.537 0.000 0.793 198 K HN 0.362 nan 8.250 nan 0.000 0.494 199 F N 0.795 120.681 119.950 -0.107 0.000 2.385 199 F HA 0.152 4.678 4.527 -0.002 0.000 0.360 199 F C 0.904 176.616 175.800 -0.147 0.000 1.122 199 F CA -0.746 57.187 58.000 -0.113 0.000 1.090 199 F CB 1.075 40.025 39.000 -0.084 0.000 1.150 199 F HN -0.235 nan 8.300 nan 0.000 0.472 200 L N 1.542 122.751 121.223 -0.024 0.000 2.446 200 L HA 0.042 4.381 4.340 -0.002 0.000 0.219 200 L C 1.036 177.782 176.870 -0.208 0.000 1.116 200 L CA 0.682 55.451 54.840 -0.119 0.000 0.844 200 L CB -0.560 41.427 42.059 -0.119 0.000 0.970 200 L HN 0.477 nan 8.230 nan 0.000 0.457 201 E N -1.642 118.461 120.200 -0.161 0.000 2.191 201 E HA 0.101 4.450 4.350 -0.002 0.000 0.278 201 E C 0.162 176.623 176.600 -0.233 0.000 0.972 201 E CA -0.273 55.960 56.400 -0.278 0.000 0.804 201 E CB 0.712 30.250 29.700 -0.270 0.000 1.110 201 E HN 0.342 nan 8.360 nan 0.000 0.394 202 H N 2.001 120.960 119.070 -0.184 0.000 2.326 202 H HA -0.036 4.519 4.556 -0.002 0.000 0.301 202 H C 0.156 175.452 175.328 -0.052 0.000 1.081 202 H CA 2.095 58.086 56.048 -0.094 0.000 1.334 202 H CB 0.009 29.767 29.762 -0.006 0.000 1.385 202 H HN 0.746 nan 8.280 nan 0.000 0.504 203 H N -2.836 116.271 119.070 0.062 0.000 2.946 203 H HA 0.589 5.144 4.556 -0.002 0.000 0.365 203 H C -1.010 174.348 175.328 0.050 0.000 1.197 203 H CA -1.146 54.916 56.048 0.023 0.000 1.131 203 H CB 1.719 31.493 29.762 0.020 0.000 1.849 203 H HN 0.080 nan 8.280 nan 0.000 0.555 204 H N 0.000 119.100 119.070 0.049 0.000 2.539 204 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 204 H CA 0.000 56.039 56.048 -0.016 0.000 1.023 204 H CB 0.000 29.725 29.762 -0.061 0.000 1.292 204 H HN 0.000 nan 8.280 nan 0.000 0.496