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 1zmf_1_A DATA FIRST_RESID 139 DATA SEQUENCE NPQVYMDIKI GNKPAGRIQM LLRSDVVPMT AENFRCLCTH EKGFGFKGSS DATA SEQUENCE FHRIIPQFMC QGGDFTNHNG TGGKSIYGKK FDDENFILKH TGPGLLSMAN DATA SEQUENCE SGPNTNGSQF FLTCDKTDWL DGKHVVFGEV TEGLDVLRQI EAQGSKDGKP DATA SEQUENCE KQKVIIADCG EY 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 139 N HA 0.000 nan 4.740 nan 0.000 0.220 139 N C 0.000 175.542 175.510 0.054 0.000 1.280 139 N CA 0.000 53.072 53.050 0.037 0.000 0.885 139 N CB 0.000 38.505 38.487 0.030 0.000 1.341 140 P HA 0.058 nan 4.420 nan 0.000 0.268 140 P C -1.262 176.110 177.300 0.119 0.000 1.205 140 P CA 0.186 63.341 63.100 0.091 0.000 0.771 140 P CB 0.597 32.353 31.700 0.093 0.000 0.858 141 Q N 0.663 120.562 119.800 0.166 0.000 2.333 141 Q HA 0.560 4.898 4.340 -0.004 0.000 0.267 141 Q C -0.408 175.772 176.000 0.300 0.000 1.012 141 Q CA -0.944 55.007 55.803 0.246 0.000 0.824 141 Q CB 2.324 31.234 28.738 0.288 0.000 1.290 141 Q HN 0.366 nan 8.270 nan 0.000 0.449 142 V N -0.746 119.324 119.914 0.259 0.000 3.141 142 V HA 0.799 4.916 4.120 -0.004 0.000 0.312 142 V C -1.361 174.830 176.094 0.162 0.000 1.157 142 V CA -0.965 61.399 62.300 0.106 0.000 1.041 142 V CB 1.623 33.505 31.823 0.099 0.000 1.071 142 V HN 0.798 nan 8.190 nan 0.000 0.441 143 Y N -0.546 119.733 120.300 -0.036 0.000 2.597 143 Y HA 0.911 5.459 4.550 -0.003 0.000 0.340 143 Y C -1.059 174.863 175.900 0.036 0.000 1.097 143 Y CA -1.771 56.331 58.100 0.003 0.000 1.037 143 Y CB 2.142 40.526 38.460 -0.126 0.000 1.305 143 Y HN 0.721 nan 8.280 nan 0.000 0.463 144 M N 3.006 122.758 119.600 0.253 0.000 2.267 144 M HA 0.307 4.784 4.480 -0.004 0.000 0.289 144 M C -1.942 174.514 176.300 0.261 0.000 1.043 144 M CA -0.598 54.831 55.300 0.216 0.000 0.928 144 M CB 2.220 34.950 32.600 0.216 0.000 1.613 144 M HN 0.636 nan 8.290 nan 0.000 0.450 145 D N 3.795 124.344 120.400 0.249 0.000 2.225 145 D HA 0.464 5.102 4.640 -0.004 0.000 0.248 145 D C -0.605 175.789 176.300 0.156 0.000 1.096 145 D CA -0.062 54.044 54.000 0.178 0.000 0.863 145 D CB 1.798 42.690 40.800 0.154 0.000 1.156 145 D HN 0.307 nan 8.370 nan 0.000 0.450 146 I N 1.620 122.264 120.570 0.124 0.000 2.441 146 I HA 0.308 4.476 4.170 -0.004 0.000 0.295 146 I C 0.288 176.457 176.117 0.086 0.000 0.994 146 I CA -0.697 60.673 61.300 0.117 0.000 1.144 146 I CB 1.683 39.726 38.000 0.071 0.000 1.314 146 I HN 0.154 nan 8.210 nan 0.000 0.445 147 K N 6.325 126.781 120.400 0.093 0.000 2.397 147 K HA 0.698 5.015 4.320 -0.004 0.000 0.253 147 K C -1.553 175.086 176.600 0.065 0.000 0.932 147 K CA -0.500 55.828 56.287 0.069 0.000 0.795 147 K CB 1.917 34.459 32.500 0.070 0.000 1.159 147 K HN 0.521 nan 8.250 nan 0.000 0.424 148 I N 4.404 125.001 120.570 0.045 0.000 2.389 148 I HA 0.313 4.480 4.170 -0.004 0.000 0.288 148 I C 0.880 177.018 176.117 0.034 0.000 0.999 148 I CA -0.235 61.089 61.300 0.039 0.000 1.129 148 I CB 1.551 39.563 38.000 0.021 0.000 1.288 148 I HN 1.056 nan 8.210 nan 0.000 0.444 149 G N 6.030 114.853 108.800 0.038 0.000 2.651 149 G HA2 -0.389 3.569 3.960 -0.004 0.000 0.315 149 G HA3 -0.389 3.569 3.960 -0.004 0.000 0.315 149 G C 0.609 175.528 174.900 0.031 0.000 1.258 149 G CA 0.827 45.947 45.100 0.032 0.000 1.002 149 G HN 0.889 nan 8.290 nan 0.000 0.551 150 N N 0.605 119.320 118.700 0.026 0.000 2.461 150 N HA 0.037 4.775 4.740 -0.004 0.000 0.188 150 N C 0.802 176.328 175.510 0.027 0.000 1.134 150 N CA 0.839 53.904 53.050 0.025 0.000 0.878 150 N CB 0.326 38.825 38.487 0.020 0.000 0.972 150 N HN 0.669 nan 8.380 nan 0.000 0.456 151 K N 1.890 122.306 120.400 0.027 0.000 2.274 151 K HA 0.368 4.686 4.320 -0.004 0.000 0.262 151 K C -2.819 173.797 176.600 0.028 0.000 0.961 151 K CA -2.278 54.023 56.287 0.024 0.000 0.833 151 K CB 1.599 34.111 32.500 0.020 0.000 1.102 151 K HN -0.199 nan 8.250 nan 0.000 0.436 152 P HA 0.014 nan 4.420 nan 0.000 0.267 152 P C -0.735 176.582 177.300 0.028 0.000 1.205 152 P CA 0.075 63.195 63.100 0.032 0.000 0.765 152 P CB 1.434 33.151 31.700 0.029 0.000 0.828 153 A N 2.952 125.791 122.820 0.031 0.000 2.085 153 A HA 0.592 4.910 4.320 -0.004 0.000 0.208 153 A C 0.971 178.569 177.584 0.024 0.000 1.191 153 A CA 1.060 53.110 52.037 0.022 0.000 0.799 153 A CB -0.430 18.578 19.000 0.013 0.000 0.877 153 A HN 0.704 nan 8.150 nan 0.000 0.473 154 G N -1.041 107.780 108.800 0.036 0.000 2.334 154 G HA2 0.289 4.247 3.960 -0.004 0.000 0.315 154 G HA3 0.289 4.247 3.960 -0.004 0.000 0.315 154 G C -0.842 174.094 174.900 0.060 0.000 1.284 154 G CA -0.345 44.778 45.100 0.039 0.000 0.985 154 G HN 0.675 nan 8.290 nan 0.000 0.504 155 R N -0.545 119.995 120.500 0.067 0.000 2.637 155 R HA 0.771 5.108 4.340 -0.004 0.000 0.291 155 R C -0.614 175.754 176.300 0.114 0.000 0.963 155 R CA -0.909 55.255 56.100 0.107 0.000 0.901 155 R CB 1.074 31.433 30.300 0.097 0.000 1.160 155 R HN 0.513 nan 8.270 nan 0.000 0.457 156 I N 3.739 124.398 120.570 0.149 0.000 2.354 156 I HA 0.263 4.430 4.170 -0.004 0.000 0.292 156 I C -0.194 176.045 176.117 0.203 0.000 0.989 156 I CA -0.740 60.644 61.300 0.140 0.000 1.188 156 I CB 1.973 40.045 38.000 0.120 0.000 1.342 156 I HN 0.534 nan 8.210 nan 0.000 0.457 157 Q N 6.530 126.442 119.800 0.187 0.000 2.274 157 Q HA 0.712 5.049 4.340 -0.004 0.000 0.260 157 Q C -1.121 174.976 176.000 0.162 0.000 0.974 157 Q CA -0.697 55.258 55.803 0.254 0.000 0.876 157 Q CB 2.872 31.764 28.738 0.257 0.000 1.297 157 Q HN 0.549 nan 8.270 nan 0.000 0.446 158 M N 2.329 122.032 119.600 0.171 0.000 2.386 158 M HA 0.374 4.852 4.480 -0.004 0.000 0.293 158 M C -1.435 174.911 176.300 0.076 0.000 1.120 158 M CA -0.919 54.423 55.300 0.071 0.000 0.909 158 M CB 2.233 34.849 32.600 0.027 0.000 1.661 158 M HN 0.437 nan 8.290 nan 0.000 0.452 159 L N 4.273 125.501 121.223 0.008 0.000 2.275 159 L HA 0.655 4.993 4.340 -0.004 0.000 0.288 159 L C -1.636 175.217 176.870 -0.028 0.000 1.046 159 L CA -0.117 54.732 54.840 0.014 0.000 0.805 159 L CB 0.788 42.842 42.059 -0.008 0.000 1.193 159 L HN 0.649 nan 8.230 nan 0.000 0.426 160 L N 5.627 126.866 121.223 0.027 0.000 2.307 160 L HA 0.560 4.898 4.340 -0.004 0.000 0.284 160 L C 0.290 177.190 176.870 0.049 0.000 1.023 160 L CA -0.867 53.999 54.840 0.044 0.000 0.810 160 L CB 1.231 43.377 42.059 0.145 0.000 1.231 160 L HN 0.510 nan 8.230 nan 0.000 0.423 161 R N 1.877 122.405 120.500 0.046 0.000 4.138 161 R HA 0.136 4.473 4.340 -0.004 0.000 0.206 161 R C 0.915 177.246 176.300 0.053 0.000 1.667 161 R CA -0.133 55.987 56.100 0.033 0.000 1.481 161 R CB 0.058 30.362 30.300 0.007 0.000 1.388 161 R HN 0.641 nan 8.270 nan 0.000 0.776 162 S N 1.306 117.039 115.700 0.053 0.000 2.400 162 S HA -0.172 4.296 4.470 -0.004 0.000 0.232 162 S C 1.505 176.121 174.600 0.027 0.000 1.025 162 S CA 1.693 59.919 58.200 0.044 0.000 0.993 162 S CB -0.009 63.213 63.200 0.037 0.000 0.808 162 S HN 0.612 nan 8.310 nan 0.000 0.478 163 D N 1.208 121.621 120.400 0.021 0.000 2.178 163 D HA -0.096 4.542 4.640 -0.004 0.000 0.201 163 D C 1.697 178.003 176.300 0.010 0.000 0.980 163 D CA 1.024 55.032 54.000 0.013 0.000 0.842 163 D CB -0.379 40.426 40.800 0.009 0.000 0.948 163 D HN 0.390 nan 8.370 nan 0.000 0.472 164 V N 0.278 120.201 119.914 0.014 0.000 2.672 164 V HA -0.003 4.115 4.120 -0.004 0.000 0.242 164 V C 1.342 177.443 176.094 0.010 0.000 1.059 164 V CA 1.033 63.339 62.300 0.010 0.000 1.081 164 V CB 0.643 32.472 31.823 0.010 0.000 0.752 164 V HN 0.304 nan 8.190 nan 0.000 0.472 165 V N -2.106 117.824 119.914 0.027 0.000 2.462 165 V HA 0.416 4.534 4.120 -0.004 0.000 0.257 165 V C -1.764 174.355 176.094 0.040 0.000 0.944 165 V CA -1.245 61.074 62.300 0.031 0.000 0.903 165 V CB 0.816 32.672 31.823 0.056 0.000 1.128 165 V HN 0.157 nan 8.190 nan 0.000 0.486 166 P HA -0.144 nan 4.420 nan 0.000 0.216 166 P C 1.666 178.971 177.300 0.009 0.000 1.153 166 P CA 1.603 64.713 63.100 0.015 0.000 0.848 166 P CB 0.414 32.112 31.700 -0.002 0.000 0.787 167 M N -1.088 118.501 119.600 -0.018 0.000 2.175 167 M HA -0.078 4.400 4.480 -0.004 0.000 0.264 167 M C 2.079 178.362 176.300 -0.029 0.000 1.063 167 M CA 1.854 57.114 55.300 -0.067 0.000 1.119 167 M CB -1.109 31.354 32.600 -0.228 0.000 1.377 167 M HN -0.045 nan 8.290 nan 0.000 0.415 168 T N 0.692 115.281 114.554 0.058 0.000 2.770 168 T HA -0.006 4.342 4.350 -0.004 0.000 0.263 168 T C 1.940 176.610 174.700 -0.051 0.000 1.039 168 T CA 1.429 63.581 62.100 0.087 0.000 1.142 168 T CB -0.247 68.659 68.868 0.063 0.000 0.868 168 T HN 0.461 nan 8.240 nan 0.000 0.435 169 A N 1.512 124.356 122.820 0.039 0.000 1.902 169 A HA -0.107 4.210 4.320 -0.004 0.000 0.217 169 A C 2.189 179.833 177.584 0.100 0.000 1.181 169 A CA 1.988 54.100 52.037 0.127 0.000 0.623 169 A CB -0.574 18.502 19.000 0.128 0.000 0.818 169 A HN 0.489 nan 8.150 nan 0.000 0.443 170 E N 0.570 120.794 120.200 0.041 0.000 2.106 170 E HA -0.200 4.147 4.350 -0.004 0.000 0.192 170 E C 1.799 178.348 176.600 -0.086 0.000 0.984 170 E CA 1.580 57.978 56.400 -0.003 0.000 0.806 170 E CB -0.405 29.297 29.700 0.004 0.000 0.750 170 E HN 0.610 nan 8.360 nan 0.000 0.458 171 N N -0.607 118.020 118.700 -0.121 0.000 2.043 171 N HA -0.213 4.524 4.740 -0.004 0.000 0.193 171 N C 1.603 177.038 175.510 -0.124 0.000 1.037 171 N CA 1.780 54.686 53.050 -0.241 0.000 0.851 171 N CB -0.566 37.793 38.487 -0.212 0.000 1.027 171 N HN 0.290 nan 8.380 nan 0.000 0.422 172 F N 1.199 121.070 119.950 -0.133 0.000 2.186 172 F HA 0.053 4.577 4.527 -0.005 0.000 0.299 172 F C 2.559 178.330 175.800 -0.049 0.000 1.090 172 F CA 1.053 59.041 58.000 -0.020 0.000 1.307 172 F CB -0.297 38.758 39.000 0.090 0.000 1.019 172 F HN 0.015 nan 8.300 nan 0.000 0.489 173 R N -0.329 120.247 120.500 0.126 0.000 2.080 173 R HA -0.225 4.113 4.340 -0.004 0.000 0.236 173 R C 2.298 178.483 176.300 -0.191 0.000 1.137 173 R CA 2.247 58.348 56.100 0.002 0.000 0.943 173 R CB -1.133 29.183 30.300 0.027 0.000 0.846 173 R HN 0.417 nan 8.270 nan 0.000 0.431 174 C N 0.544 119.689 119.300 -0.258 0.000 2.425 174 C HA -0.033 4.425 4.460 -0.004 0.000 0.277 174 C C 2.576 177.241 174.990 -0.540 0.000 1.280 174 C CA 0.450 59.247 59.018 -0.367 0.000 1.744 174 C CB -0.868 26.624 27.740 -0.413 0.000 1.989 174 C HN 0.499 nan 8.230 nan 0.000 0.491 175 L N -0.332 120.487 121.223 -0.674 0.000 2.201 175 L HA -0.140 4.197 4.340 -0.004 0.000 0.212 175 L C 2.499 178.803 176.870 -0.942 0.000 1.105 175 L CA 0.968 55.157 54.840 -1.085 0.000 0.775 175 L CB -0.689 40.400 42.059 -1.617 0.000 0.913 175 L HN 0.429 nan 8.230 nan 0.000 0.440 176 C N -0.637 118.320 119.300 -0.572 0.000 2.457 176 C HA -0.102 4.356 4.460 -0.004 0.000 0.278 176 C C 2.989 177.855 174.990 -0.207 0.000 1.309 176 C CA 1.364 60.206 59.018 -0.292 0.000 1.735 176 C CB -0.909 26.665 27.740 -0.277 0.000 1.992 176 C HN 0.651 nan 8.230 nan 0.000 0.493 177 T N -3.719 110.697 114.554 -0.231 0.000 3.067 177 T HA -0.020 4.328 4.350 -0.004 0.000 0.261 177 T C 0.682 175.337 174.700 -0.075 0.000 1.110 177 T CA 1.172 63.175 62.100 -0.161 0.000 1.113 177 T CB -0.475 68.294 68.868 -0.165 0.000 0.917 177 T HN 0.567 nan 8.240 nan 0.000 0.499 178 H N 1.228 120.072 119.070 -0.377 0.000 2.921 178 H HA -0.161 4.393 4.556 -0.003 0.000 0.281 178 H C 1.318 176.426 175.328 -0.367 0.000 1.165 178 H CA 1.117 56.920 56.048 -0.408 0.000 1.151 178 H CB -2.155 27.430 29.762 -0.295 0.000 1.311 178 H HN 0.842 nan 8.280 nan 0.000 0.361 179 E N 0.550 120.604 120.200 -0.242 0.000 2.331 179 E HA -0.178 4.170 4.350 -0.004 0.000 0.199 179 E C 1.037 177.469 176.600 -0.280 0.000 1.008 179 E CA 1.117 57.386 56.400 -0.219 0.000 0.843 179 E CB 0.100 29.691 29.700 -0.182 0.000 0.761 179 E HN 0.242 nan 8.360 nan 0.000 0.507 180 K N -0.082 120.041 120.400 -0.462 0.000 2.387 180 K HA 0.156 4.474 4.320 -0.004 0.000 0.198 180 K C 1.069 177.362 176.600 -0.511 0.000 1.022 180 K CA 0.599 56.578 56.287 -0.513 0.000 1.128 180 K CB 1.101 33.187 32.500 -0.691 0.000 0.853 180 K HN 0.368 nan 8.250 nan 0.000 0.523 181 G N 1.422 109.978 108.800 -0.406 0.000 2.184 181 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.206 181 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.206 181 G C -0.054 174.818 174.900 -0.048 0.000 0.995 181 G CA 0.061 45.075 45.100 -0.143 0.000 0.651 181 G HN 0.315 nan 8.290 nan 0.000 0.511 182 F N -2.577 117.197 119.950 -0.293 0.000 2.807 182 F HA 0.810 5.337 4.527 -0.001 0.000 0.316 182 F C 0.355 175.471 175.800 -1.140 0.000 1.162 182 F CA -0.525 57.168 58.000 -0.511 0.000 0.910 182 F CB 0.732 39.526 39.000 -0.343 0.000 1.314 182 F HN 1.281 nan 8.300 nan 0.000 0.454 183 G N 0.068 108.013 108.800 -1.426 0.000 2.367 183 G HA2 0.253 4.210 3.960 -0.004 0.000 0.272 183 G HA3 0.253 4.210 3.960 -0.004 0.000 0.272 183 G C -1.203 172.947 174.900 -1.250 0.000 1.271 183 G CA -0.396 43.626 45.100 -1.796 0.000 0.893 183 G HN 0.593 nan 8.290 nan 0.000 0.485 184 F N 1.113 120.761 119.950 -0.503 0.000 2.664 184 F HA 0.358 4.882 4.527 -0.005 0.000 0.296 184 F C 1.688 177.547 175.800 0.098 0.000 1.125 184 F CA 0.359 58.300 58.000 -0.098 0.000 1.444 184 F CB 0.153 39.108 39.000 -0.075 0.000 1.114 184 F HN 0.262 nan 8.300 nan 0.000 0.576 185 K N 0.357 121.032 120.400 0.457 0.000 2.412 185 K HA 0.307 4.625 4.320 -0.004 0.000 0.281 185 K C 1.253 177.977 176.600 0.206 0.000 1.027 185 K CA 0.948 57.375 56.287 0.233 0.000 0.989 185 K CB 0.149 32.618 32.500 -0.052 0.000 0.935 185 K HN 0.387 nan 8.250 nan 0.000 0.475 186 G N 2.293 111.193 108.800 0.167 0.000 2.179 186 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.260 186 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.260 186 G C 0.112 175.127 174.900 0.192 0.000 0.977 186 G CA 0.522 45.712 45.100 0.150 0.000 0.641 186 G HN 0.869 nan 8.290 nan 0.000 0.533 187 S N -0.261 115.594 115.700 0.258 0.000 2.661 187 S HA 0.807 5.275 4.470 -0.004 0.000 0.265 187 S C 0.425 175.156 174.600 0.218 0.000 1.225 187 S CA 0.647 59.035 58.200 0.313 0.000 0.986 187 S CB 1.792 65.236 63.200 0.408 0.000 1.008 187 S HN 1.894 nan 8.310 nan 0.000 0.565 188 S N -0.844 114.981 115.700 0.209 0.000 2.638 188 S HA 0.688 5.156 4.470 -0.004 0.000 0.302 188 S C -1.158 173.470 174.600 0.046 0.000 1.096 188 S CA -0.969 57.337 58.200 0.176 0.000 0.953 188 S CB 0.439 63.757 63.200 0.196 0.000 1.107 188 S HN 0.560 nan 8.310 nan 0.000 0.503 189 F N 2.963 122.958 119.950 0.074 0.000 2.368 189 F HA 0.314 4.840 4.527 -0.003 0.000 0.362 189 F C 1.857 177.639 175.800 -0.029 0.000 1.137 189 F CA -0.515 57.465 58.000 -0.034 0.000 1.161 189 F CB 0.729 39.694 39.000 -0.057 0.000 1.265 189 F HN 0.827 nan 8.300 nan 0.000 0.530 190 H N 2.245 121.352 119.070 0.061 0.000 2.553 190 H HA 0.214 4.769 4.556 -0.002 0.000 0.265 190 H C 0.290 175.645 175.328 0.045 0.000 0.964 190 H CA -0.041 56.041 56.048 0.057 0.000 1.156 190 H CB 0.415 30.198 29.762 0.035 0.000 1.411 190 H HN 0.495 nan 8.280 nan 0.000 0.558 191 R N 1.003 121.260 120.500 -0.405 0.000 2.518 191 R HA 0.479 4.817 4.340 -0.004 0.000 0.296 191 R C -1.902 174.301 176.300 -0.162 0.000 1.080 191 R CA -0.419 55.540 56.100 -0.235 0.000 0.922 191 R CB 1.076 31.173 30.300 -0.339 0.000 1.184 191 R HN 0.119 nan 8.270 nan 0.000 0.445 192 I N 6.412 126.943 120.570 -0.066 0.000 2.468 192 I HA 0.391 4.559 4.170 -0.004 0.000 0.285 192 I C -0.567 175.538 176.117 -0.019 0.000 1.039 192 I CA -0.719 60.553 61.300 -0.047 0.000 1.074 192 I CB 2.148 40.136 38.000 -0.019 0.000 1.228 192 I HN 0.512 nan 8.210 nan 0.000 0.436 193 I N 8.016 128.578 120.570 -0.013 0.000 2.411 193 I HA 0.358 4.526 4.170 -0.004 0.000 0.284 193 I C -2.371 173.811 176.117 0.108 0.000 1.012 193 I CA -2.024 59.321 61.300 0.075 0.000 1.119 193 I CB 1.907 40.017 38.000 0.183 0.000 1.261 193 I HN 0.181 nan 8.210 nan 0.000 0.448 194 P HA 0.034 nan 4.420 nan 0.000 0.267 194 P C -0.440 176.937 177.300 0.128 0.000 1.200 194 P CA 0.208 63.356 63.100 0.080 0.000 0.772 194 P CB 0.320 32.051 31.700 0.052 0.000 0.855 195 Q N -1.294 118.578 119.800 0.121 0.000 2.439 195 Q HA -0.282 4.056 4.340 -0.004 0.000 0.247 195 Q C 0.090 176.257 176.000 0.278 0.000 0.899 195 Q CA 0.729 56.623 55.803 0.152 0.000 1.201 195 Q CB -1.638 27.162 28.738 0.104 0.000 1.608 195 Q HN 0.493 nan 8.270 nan 0.000 0.563 196 F N -0.251 119.744 119.950 0.074 0.000 1.965 196 F HA 0.458 4.982 4.527 -0.005 0.000 0.237 196 F C -0.249 175.589 175.800 0.063 0.000 1.132 196 F CA 1.181 59.242 58.000 0.100 0.000 1.272 196 F CB 0.569 39.629 39.000 0.099 0.000 1.657 196 F HN 0.059 nan 8.300 nan 0.000 0.525 197 M N -0.151 119.351 119.600 -0.163 0.000 2.790 197 M HA 0.501 4.979 4.480 -0.004 0.000 0.272 197 M C -2.043 174.165 176.300 -0.153 0.000 1.168 197 M CA -0.964 54.204 55.300 -0.220 0.000 0.829 197 M CB 1.892 34.209 32.600 -0.473 0.000 1.675 197 M HN -0.050 nan 8.290 nan 0.000 0.505 198 C N 1.650 120.933 119.300 -0.029 0.000 2.301 198 C HA 0.761 5.219 4.460 -0.004 0.000 0.323 198 C C -0.598 174.492 174.990 0.167 0.000 1.265 198 C CA -0.332 58.699 59.018 0.022 0.000 1.503 198 C CB 0.944 28.629 27.740 -0.090 0.000 2.195 198 C HN 0.881 nan 8.230 nan 0.000 0.477 199 Q N 2.092 121.897 119.800 0.009 0.000 2.282 199 Q HA 0.690 5.028 4.340 -0.004 0.000 0.260 199 Q C 0.069 175.785 176.000 -0.473 0.000 0.964 199 Q CA -0.059 55.624 55.803 -0.200 0.000 0.880 199 Q CB 1.595 30.141 28.738 -0.320 0.000 1.286 199 Q HN 0.946 nan 8.270 nan 0.000 0.445 200 G N 0.250 108.488 108.800 -0.937 0.000 2.947 200 G HA2 0.565 4.523 3.960 -0.004 0.000 0.293 200 G HA3 0.565 4.523 3.960 -0.004 0.000 0.293 200 G C 0.171 174.664 174.900 -0.679 0.000 1.243 200 G CA -0.247 44.258 45.100 -0.992 0.000 0.802 200 G HN 1.160 nan 8.290 nan 0.000 0.560 201 G N -0.687 107.932 108.800 -0.301 0.000 2.176 201 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.253 201 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.253 201 G C 0.233 175.320 174.900 0.311 0.000 0.979 201 G CA 0.745 46.039 45.100 0.324 0.000 0.641 201 G HN 0.876 nan 8.290 nan 0.000 0.530 202 D N 0.867 121.309 120.400 0.071 0.000 2.558 202 D HA 0.403 5.041 4.640 -0.004 0.000 0.221 202 D C 1.459 177.599 176.300 -0.268 0.000 1.143 202 D CA -0.821 53.072 54.000 -0.178 0.000 1.010 202 D CB -0.849 39.759 40.800 -0.320 0.000 1.068 202 D HN 0.384 nan 8.370 nan 0.000 0.511 203 F N 0.470 120.357 119.950 -0.104 0.000 2.797 203 F HA 0.156 4.683 4.527 0.000 0.000 0.302 203 F C 1.722 177.314 175.800 -0.346 0.000 1.130 203 F CA 0.195 58.114 58.000 -0.134 0.000 1.387 203 F CB -0.506 38.543 39.000 0.082 0.000 1.107 203 F HN 0.100 nan 8.300 nan 0.000 0.577 204 T N -2.932 111.203 114.554 -0.698 0.000 3.004 204 T HA 0.129 4.477 4.350 -0.004 0.000 0.243 204 T C 1.342 175.739 174.700 -0.504 0.000 1.020 204 T CA 0.610 62.416 62.100 -0.489 0.000 1.145 204 T CB -0.298 68.301 68.868 -0.448 0.000 0.876 204 T HN 0.188 nan 8.240 nan 0.000 0.449 205 N N 0.271 118.645 118.700 -0.544 0.000 2.227 205 N HA 0.121 4.859 4.740 -0.004 0.000 0.196 205 N C -0.305 175.090 175.510 -0.193 0.000 1.142 205 N CA 0.202 53.085 53.050 -0.277 0.000 0.887 205 N CB 0.045 38.413 38.487 -0.198 0.000 1.022 205 N HN 0.527 nan 8.380 nan 0.000 0.500 206 H N 0.298 119.272 119.070 -0.159 0.000 2.820 206 H HA -0.140 4.414 4.556 -0.003 0.000 0.295 206 H C -0.209 174.950 175.328 -0.282 0.000 1.187 206 H CA 1.290 57.246 56.048 -0.154 0.000 1.144 206 H CB -1.957 27.784 29.762 -0.034 0.000 1.354 206 H HN 0.540 nan 8.280 nan 0.000 0.395 207 N N -1.929 116.521 118.700 -0.417 0.000 1.986 207 N HA 0.221 4.958 4.740 -0.004 0.000 0.227 207 N C 1.381 176.603 175.510 -0.481 0.000 1.387 207 N CA 0.742 53.568 53.050 -0.373 0.000 0.810 207 N CB 0.623 39.039 38.487 -0.119 0.000 1.140 207 N HN 0.369 nan 8.380 nan 0.000 0.504 208 G N 0.026 108.403 108.800 -0.705 0.000 2.195 208 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.224 208 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.224 208 G C 0.905 175.729 174.900 -0.126 0.000 0.990 208 G CA 0.758 45.712 45.100 -0.243 0.000 0.639 208 G HN 0.754 nan 8.290 nan 0.000 0.514 209 T N -1.618 112.839 114.554 -0.162 0.000 3.060 209 T HA 0.568 4.915 4.350 -0.004 0.000 0.249 209 T C 1.387 176.005 174.700 -0.137 0.000 1.079 209 T CA 1.249 63.282 62.100 -0.112 0.000 1.013 209 T CB 0.901 69.714 68.868 -0.091 0.000 0.975 209 T HN 1.422 nan 8.240 nan 0.000 0.518 210 G N -0.196 108.483 108.800 -0.201 0.000 3.264 210 G HA2 0.649 4.607 3.960 -0.004 0.000 0.168 210 G HA3 0.649 4.607 3.960 -0.004 0.000 0.168 210 G C 0.203 174.927 174.900 -0.295 0.000 1.145 210 G CA -0.370 44.580 45.100 -0.250 0.000 0.855 210 G HN 1.073 nan 8.290 nan 0.000 0.629 211 G N -1.009 107.493 108.800 -0.496 0.000 2.730 211 G HA2 0.421 4.379 3.960 -0.004 0.000 0.686 211 G HA3 0.421 4.379 3.960 -0.004 0.000 0.686 211 G C -0.517 174.125 174.900 -0.430 0.000 1.343 211 G CA 0.269 44.981 45.100 -0.647 0.000 0.826 211 G HN 1.549 nan 8.290 nan 0.000 0.582 212 K N -1.332 118.865 120.400 -0.338 0.000 2.557 212 K HA 0.743 5.061 4.320 -0.004 0.000 0.261 212 K C 0.154 176.849 176.600 0.158 0.000 0.932 212 K CA -0.234 56.004 56.287 -0.083 0.000 0.829 212 K CB 1.446 33.820 32.500 -0.211 0.000 1.358 212 K HN 1.657 nan 8.250 nan 0.000 0.430 213 S N 1.627 117.448 115.700 0.201 0.000 2.634 213 S HA 0.183 4.651 4.470 -0.004 0.000 0.261 213 S C 1.436 176.110 174.600 0.122 0.000 1.271 213 S CA -0.480 57.857 58.200 0.229 0.000 0.985 213 S CB 0.081 63.532 63.200 0.419 0.000 0.968 213 S HN 0.816 nan 8.310 nan 0.000 0.568 214 I N -2.155 118.291 120.570 -0.206 0.000 3.291 214 I HA 0.099 4.267 4.170 -0.004 0.000 0.279 214 I C 0.729 176.648 176.117 -0.329 0.000 1.294 214 I CA 0.598 61.725 61.300 -0.289 0.000 1.428 214 I CB -0.525 37.098 38.000 -0.629 0.000 1.070 214 I HN 0.560 nan 8.210 nan 0.000 0.478 215 Y N 2.223 122.529 120.300 0.011 0.000 2.490 215 Y HA 0.408 4.955 4.550 -0.005 0.000 0.281 215 Y C 2.042 177.963 175.900 0.034 0.000 1.174 215 Y CA 0.027 58.117 58.100 -0.016 0.000 1.295 215 Y CB -0.032 38.380 38.460 -0.081 0.000 1.062 215 Y HN 0.401 nan 8.280 nan 0.000 0.522 216 G N 0.306 109.198 108.800 0.153 0.000 2.195 216 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.246 216 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.246 216 G C 0.120 175.075 174.900 0.091 0.000 0.984 216 G CA 0.220 45.380 45.100 0.100 0.000 0.633 216 G HN 0.446 nan 8.290 nan 0.000 0.525 217 K N -0.734 119.753 120.400 0.145 0.000 2.607 217 K HA 0.586 4.904 4.320 -0.004 0.000 0.287 217 K C -0.388 176.339 176.600 0.211 0.000 0.996 217 K CA -1.305 55.059 56.287 0.128 0.000 0.876 217 K CB 1.197 33.761 32.500 0.106 0.000 1.496 217 K HN 0.111 nan 8.250 nan 0.000 0.415 218 K N 0.755 121.248 120.400 0.156 0.000 2.508 218 K HA 0.062 4.380 4.320 -0.004 0.000 0.273 218 K C -0.338 176.422 176.600 0.267 0.000 0.964 218 K CA 0.486 56.875 56.287 0.170 0.000 0.948 218 K CB -0.072 32.456 32.500 0.047 0.000 0.917 218 K HN 0.525 nan 8.250 nan 0.000 0.512 219 F N -1.644 118.350 119.950 0.072 0.000 2.603 219 F HA 0.414 4.939 4.527 -0.003 0.000 0.317 219 F C -0.490 175.308 175.800 -0.004 0.000 1.066 219 F CA -1.623 56.389 58.000 0.021 0.000 0.941 219 F CB 0.857 39.866 39.000 0.014 0.000 1.291 219 F HN 0.260 nan 8.300 nan 0.000 0.472 220 D N 1.051 121.509 120.400 0.096 0.000 2.368 220 D HA 0.068 4.706 4.640 -0.004 0.000 0.240 220 D C -0.582 175.667 176.300 -0.086 0.000 1.169 220 D CA 0.184 54.176 54.000 -0.015 0.000 0.906 220 D CB 0.491 41.296 40.800 0.008 0.000 1.187 220 D HN 0.439 nan 8.370 nan 0.000 0.435 221 D N 1.701 122.029 120.400 -0.121 0.000 2.412 221 D HA -0.045 4.593 4.640 -0.004 0.000 0.257 221 D C 1.116 177.279 176.300 -0.229 0.000 1.217 221 D CA 0.314 54.180 54.000 -0.223 0.000 0.897 221 D CB 0.789 41.440 40.800 -0.248 0.000 1.132 221 D HN 0.374 nan 8.370 nan 0.000 0.493 222 E N 1.646 121.731 120.200 -0.192 0.000 2.031 222 E HA -0.172 4.176 4.350 -0.004 0.000 0.193 222 E C 0.285 176.759 176.600 -0.210 0.000 0.994 222 E CA 1.037 57.357 56.400 -0.133 0.000 0.800 222 E CB 0.187 29.852 29.700 -0.058 0.000 0.752 222 E HN 0.656 nan 8.360 nan 0.000 0.447 223 N N -2.753 115.726 118.700 -0.369 0.000 3.355 223 N HA 0.066 4.804 4.740 -0.004 0.000 0.238 223 N C -1.362 173.791 175.510 -0.596 0.000 1.466 223 N CA -0.620 52.202 53.050 -0.380 0.000 0.882 223 N CB -0.051 38.360 38.487 -0.126 0.000 1.406 223 N HN -0.157 nan 8.380 nan 0.000 0.500 224 F N 0.074 120.051 119.950 0.045 0.000 2.908 224 F HA 0.542 5.066 4.527 -0.005 0.000 0.328 224 F C 1.155 176.977 175.800 0.037 0.000 1.211 224 F CA -0.705 57.326 58.000 0.052 0.000 1.291 224 F CB -0.265 38.775 39.000 0.066 0.000 0.962 224 F HN 0.452 nan 8.300 nan 0.000 0.505 225 I N -0.239 120.399 120.570 0.113 0.000 2.179 225 I HA -0.215 3.953 4.170 -0.004 0.000 0.242 225 I C 0.981 177.137 176.117 0.064 0.000 1.088 225 I CA 1.081 62.429 61.300 0.080 0.000 1.357 225 I CB -0.101 37.921 38.000 0.037 0.000 1.051 225 I HN -0.015 nan 8.210 nan 0.000 0.409 226 L N 2.067 123.312 121.223 0.038 0.000 2.416 226 L HA 0.110 4.448 4.340 -0.004 0.000 0.272 226 L C 0.057 176.919 176.870 -0.013 0.000 1.161 226 L CA 0.013 54.849 54.840 -0.008 0.000 0.845 226 L CB 0.211 42.240 42.059 -0.051 0.000 1.119 226 L HN 0.040 nan 8.230 nan 0.000 0.464 227 K N 1.118 121.500 120.400 -0.030 0.000 2.258 227 K HA 0.376 4.694 4.320 -0.004 0.000 0.236 227 K C -0.688 175.858 176.600 -0.090 0.000 1.008 227 K CA -0.901 55.388 56.287 0.003 0.000 0.869 227 K CB 1.004 33.539 32.500 0.059 0.000 1.171 227 K HN 0.337 nan 8.250 nan 0.000 0.447 228 H N 0.397 119.466 119.070 -0.002 0.000 2.820 228 H HA 0.119 4.673 4.556 -0.004 0.000 0.248 228 H C 0.495 175.797 175.328 -0.042 0.000 1.714 228 H CA 0.007 56.034 56.048 -0.034 0.000 1.334 228 H CB -0.183 29.539 29.762 -0.066 0.000 1.693 228 H HN 0.544 nan 8.280 nan 0.000 0.548 229 T N -1.521 113.052 114.554 0.032 0.000 3.060 229 T HA 0.383 4.731 4.350 -0.004 0.000 0.249 229 T C 1.098 175.814 174.700 0.027 0.000 1.079 229 T CA 0.199 62.316 62.100 0.029 0.000 1.013 229 T CB 0.637 69.511 68.868 0.010 0.000 0.975 229 T HN 0.554 nan 8.240 nan 0.000 0.518 230 G N 1.491 110.305 108.800 0.024 0.000 2.340 230 G HA2 0.509 4.467 3.960 -0.004 0.000 0.299 230 G HA3 0.509 4.467 3.960 -0.004 0.000 0.299 230 G C -3.387 171.529 174.900 0.027 0.000 1.291 230 G CA -1.026 44.091 45.100 0.028 0.000 0.841 230 G HN 0.004 nan 8.290 nan 0.000 0.500 231 P HA 0.420 nan 4.420 nan 0.000 0.276 231 P C 0.804 178.103 177.300 -0.002 0.000 1.252 231 P CA 1.340 64.458 63.100 0.029 0.000 0.802 231 P CB 1.240 32.959 31.700 0.031 0.000 1.035 232 G N -0.381 108.414 108.800 -0.009 0.000 2.143 232 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.249 232 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.249 232 G C -0.233 174.613 174.900 -0.089 0.000 0.981 232 G CA -0.123 44.955 45.100 -0.037 0.000 0.665 232 G HN 0.430 nan 8.290 nan 0.000 0.528 233 L N 0.059 121.214 121.223 -0.112 0.000 2.322 233 L HA 0.692 5.030 4.340 -0.004 0.000 0.279 233 L C 0.717 177.382 176.870 -0.342 0.000 1.036 233 L CA -1.100 53.606 54.840 -0.224 0.000 0.807 233 L CB 1.630 43.558 42.059 -0.218 0.000 1.226 233 L HN -0.009 nan 8.230 nan 0.000 0.433 234 L N 1.899 122.777 121.223 -0.575 0.000 2.292 234 L HA 0.477 4.815 4.340 -0.004 0.000 0.284 234 L C 0.132 176.403 176.870 -0.998 0.000 1.065 234 L CA 0.172 54.476 54.840 -0.893 0.000 0.806 234 L CB 1.649 42.755 42.059 -1.588 0.000 1.175 234 L HN 0.602 nan 8.230 nan 0.000 0.431 235 S N 3.283 118.523 115.700 -0.766 0.000 2.564 235 S HA 0.615 5.083 4.470 -0.004 0.000 0.274 235 S C -0.629 173.943 174.600 -0.046 0.000 1.124 235 S CA -0.833 57.081 58.200 -0.475 0.000 0.869 235 S CB 1.404 64.035 63.200 -0.949 0.000 1.105 235 S HN 0.368 nan 8.310 nan 0.000 0.472 236 M N 3.354 123.169 119.600 0.359 0.000 2.162 236 M HA 0.382 4.859 4.480 -0.004 0.000 0.356 236 M C 0.597 177.252 176.300 0.592 0.000 1.303 236 M CA -0.402 55.149 55.300 0.417 0.000 1.116 236 M CB 0.188 32.927 32.600 0.231 0.000 1.632 236 M HN 0.788 nan 8.290 nan 0.000 0.469 237 A N 4.854 128.020 122.820 0.577 0.000 2.425 237 A HA 0.494 4.811 4.320 -0.004 0.000 0.242 237 A C 0.300 178.118 177.584 0.389 0.000 1.077 237 A CA -0.161 52.209 52.037 0.556 0.000 0.781 237 A CB 0.011 19.219 19.000 0.346 0.000 1.020 237 A HN 0.986 nan 8.150 nan 0.000 0.494 238 N N -1.991 116.921 118.700 0.353 0.000 3.277 238 N HA 0.459 5.197 4.740 -0.004 0.000 0.278 238 N C -0.738 174.841 175.510 0.114 0.000 1.544 238 N CA -0.057 53.085 53.050 0.153 0.000 0.869 238 N CB 0.831 39.352 38.487 0.056 0.000 1.584 238 N HN 0.493 nan 8.380 nan 0.000 0.564 239 S N -2.105 113.625 115.700 0.050 0.000 2.751 239 S HA 0.708 5.176 4.470 -0.004 0.000 0.247 239 S C 0.446 175.055 174.600 0.016 0.000 1.103 239 S CA -0.150 58.074 58.200 0.039 0.000 1.090 239 S CB -0.832 62.385 63.200 0.028 0.000 0.928 239 S HN 1.473 nan 8.310 nan 0.000 0.502 240 G N 1.416 110.215 108.800 -0.002 0.000 2.381 240 G HA2 0.154 4.112 3.960 -0.004 0.000 0.672 240 G HA3 0.154 4.112 3.960 -0.004 0.000 0.672 240 G C -3.484 171.411 174.900 -0.009 0.000 1.324 240 G CA -1.129 43.965 45.100 -0.011 0.000 0.975 240 G HN 0.181 nan 8.290 nan 0.000 0.593 241 P HA 0.205 nan 4.420 nan 0.000 0.263 241 P C 0.455 177.763 177.300 0.014 0.000 1.175 241 P CA 1.015 64.138 63.100 0.038 0.000 0.761 241 P CB -0.096 31.630 31.700 0.044 0.000 0.794 242 N N -0.275 118.428 118.700 0.004 0.000 2.740 242 N HA -0.157 4.581 4.740 -0.004 0.000 0.248 242 N C -0.408 175.065 175.510 -0.061 0.000 1.062 242 N CA 1.018 54.045 53.050 -0.037 0.000 0.704 242 N CB -1.955 36.528 38.487 -0.007 0.000 0.968 242 N HN 0.546 nan 8.380 nan 0.000 0.547 243 T N -4.239 110.264 114.554 -0.083 0.000 3.415 243 T HA 0.176 4.524 4.350 -0.004 0.000 0.282 243 T C -0.082 174.540 174.700 -0.130 0.000 1.007 243 T CA -0.707 61.348 62.100 -0.075 0.000 0.958 243 T CB 0.150 69.002 68.868 -0.026 0.000 1.171 243 T HN 0.105 nan 8.240 nan 0.000 0.500 244 N N 1.269 119.773 118.700 -0.327 0.000 2.513 244 N HA 0.403 5.140 4.740 -0.004 0.000 0.268 244 N C 0.733 176.073 175.510 -0.283 0.000 1.180 244 N CA 0.391 53.147 53.050 -0.491 0.000 0.948 244 N CB 1.717 39.445 38.487 -1.265 0.000 1.083 244 N HN 0.591 nan 8.380 nan 0.000 0.455 245 G N 0.365 109.162 108.800 -0.005 0.000 2.665 245 G HA2 0.051 4.008 3.960 -0.004 0.000 0.204 245 G HA3 0.051 4.008 3.960 -0.004 0.000 0.204 245 G C 0.591 175.681 174.900 0.316 0.000 1.883 245 G CA 0.030 45.235 45.100 0.175 0.000 0.734 245 G HN 0.529 nan 8.290 nan 0.000 0.811 246 S N -0.749 115.122 115.700 0.285 0.000 2.604 246 S HA 0.284 4.751 4.470 -0.004 0.000 0.235 246 S C 0.643 175.603 174.600 0.599 0.000 1.043 246 S CA -0.167 58.315 58.200 0.469 0.000 0.997 246 S CB 0.228 63.747 63.200 0.532 0.000 0.956 246 S HN 0.400 nan 8.310 nan 0.000 0.535 247 Q N 1.252 121.275 119.800 0.372 0.000 2.352 247 Q HA 0.547 4.885 4.340 -0.004 0.000 0.260 247 Q C -0.779 175.486 176.000 0.442 0.000 0.976 247 Q CA -0.137 55.861 55.803 0.326 0.000 0.881 247 Q CB 0.609 29.456 28.738 0.182 0.000 1.235 247 Q HN 0.650 nan 8.270 nan 0.000 0.419 248 F N -0.409 119.726 119.950 0.309 0.000 2.711 248 F HA 0.754 5.279 4.527 -0.003 0.000 0.313 248 F C -1.557 174.435 175.800 0.320 0.000 1.141 248 F CA -1.675 56.529 58.000 0.341 0.000 0.941 248 F CB 1.045 40.329 39.000 0.474 0.000 1.349 248 F HN 0.432 nan 8.300 nan 0.000 0.464 249 F N -0.127 119.954 119.950 0.218 0.000 2.613 249 F HA 0.839 5.364 4.527 -0.004 0.000 0.314 249 F C -1.985 173.946 175.800 0.219 0.000 1.075 249 F CA -1.566 56.466 58.000 0.054 0.000 0.945 249 F CB 1.755 40.682 39.000 -0.123 0.000 1.310 249 F HN 0.540 nan 8.300 nan 0.000 0.467 250 L N 2.597 124.018 121.223 0.329 0.000 2.287 250 L HA 0.446 4.784 4.340 -0.004 0.000 0.287 250 L C 0.153 177.120 176.870 0.161 0.000 1.022 250 L CA -0.809 54.128 54.840 0.162 0.000 0.814 250 L CB 1.994 44.150 42.059 0.162 0.000 1.217 250 L HN 0.929 nan 8.230 nan 0.000 0.420 251 T N -1.498 113.129 114.554 0.121 0.000 2.918 251 T HA 0.076 4.424 4.350 -0.004 0.000 0.302 251 T C 0.675 175.431 174.700 0.094 0.000 1.045 251 T CA -0.687 61.511 62.100 0.163 0.000 1.114 251 T CB 1.052 70.013 68.868 0.154 0.000 0.965 251 T HN 0.676 nan 8.240 nan 0.000 0.540 252 C N 1.583 120.950 119.300 0.113 0.000 3.183 252 C HA 0.456 4.914 4.460 -0.004 0.000 0.285 252 C C 0.571 175.628 174.990 0.112 0.000 1.313 252 C CA -0.171 58.902 59.018 0.093 0.000 1.711 252 C CB -1.326 26.467 27.740 0.088 0.000 2.135 252 C HN 1.014 nan 8.230 nan 0.000 0.651 253 D N -0.336 120.146 120.400 0.136 0.000 2.713 253 D HA 0.136 4.774 4.640 -0.004 0.000 0.306 253 D C -1.322 175.039 176.300 0.102 0.000 1.299 253 D CA -0.502 53.573 54.000 0.125 0.000 0.823 253 D CB 0.921 41.827 40.800 0.177 0.000 1.353 253 D HN -0.012 nan 8.370 nan 0.000 0.447 254 K N 0.303 120.756 120.400 0.087 0.000 2.416 254 K HA 0.271 4.589 4.320 -0.004 0.000 0.283 254 K C -0.178 176.395 176.600 -0.045 0.000 1.037 254 K CA 0.300 56.617 56.287 0.051 0.000 0.995 254 K CB 0.155 32.697 32.500 0.071 0.000 0.938 254 K HN 0.389 nan 8.250 nan 0.000 0.475 255 T N 1.137 115.546 114.554 -0.242 0.000 3.532 255 T HA 0.084 4.432 4.350 -0.004 0.000 0.241 255 T C 0.364 174.511 174.700 -0.922 0.000 1.238 255 T CA -0.720 60.776 62.100 -1.007 0.000 1.405 255 T CB 0.122 68.555 68.868 -0.726 0.000 0.971 255 T HN 0.700 nan 8.240 nan 0.000 0.640 256 D N 0.949 121.116 120.400 -0.388 0.000 2.312 256 D HA -0.132 4.505 4.640 -0.004 0.000 0.211 256 D C 1.431 177.695 176.300 -0.060 0.000 0.964 256 D CA 0.185 54.123 54.000 -0.104 0.000 0.877 256 D CB -0.456 40.379 40.800 0.058 0.000 0.924 256 D HN 0.844 nan 8.370 nan 0.000 0.515 257 W N 1.110 122.399 121.300 -0.019 0.000 2.611 257 W HA 0.141 4.798 4.660 -0.005 0.000 0.251 257 W C 1.309 177.799 176.519 -0.047 0.000 1.265 257 W CA -0.081 57.240 57.345 -0.039 0.000 1.295 257 W CB -0.689 28.731 29.460 -0.067 0.000 1.129 257 W HN -0.129 nan 8.180 nan 0.000 0.630 258 L N 0.941 121.876 121.223 -0.480 0.000 2.567 258 L HA 0.110 4.448 4.340 -0.004 0.000 0.225 258 L C 0.358 177.136 176.870 -0.153 0.000 1.119 258 L CA -0.123 54.514 54.840 -0.338 0.000 0.871 258 L CB -0.785 40.807 42.059 -0.778 0.000 1.036 258 L HN -0.226 nan 8.230 nan 0.000 0.459 259 D N 1.232 121.607 120.400 -0.042 0.000 2.488 259 D HA 0.189 4.827 4.640 -0.004 0.000 0.238 259 D C 1.341 177.609 176.300 -0.054 0.000 1.138 259 D CA 1.327 55.417 54.000 0.151 0.000 0.873 259 D CB 1.043 41.920 40.800 0.128 0.000 1.183 259 D HN 0.255 nan 8.370 nan 0.000 0.458 260 G N 2.143 110.806 108.800 -0.227 0.000 2.189 260 G HA2 -0.399 3.559 3.960 -0.004 0.000 0.267 260 G HA3 -0.399 3.559 3.960 -0.004 0.000 0.267 260 G C 1.086 175.290 174.900 -1.159 0.000 0.975 260 G CA 0.785 45.324 45.100 -0.936 0.000 0.644 260 G HN 0.539 nan 8.290 nan 0.000 0.537 261 K N -0.972 119.158 120.400 -0.450 0.000 2.350 261 K HA 0.220 4.537 4.320 -0.004 0.000 0.196 261 K C 0.406 176.911 176.600 -0.157 0.000 1.084 261 K CA 0.374 56.489 56.287 -0.287 0.000 0.967 261 K CB 0.495 32.933 32.500 -0.104 0.000 0.950 261 K HN 0.559 nan 8.250 nan 0.000 0.512 262 H N -0.469 118.825 119.070 0.373 0.000 2.637 262 H HA 0.268 4.822 4.556 -0.004 0.000 0.363 262 H C -1.209 174.506 175.328 0.646 0.000 1.131 262 H CA -0.702 55.673 56.048 0.544 0.000 1.183 262 H CB 2.028 32.156 29.762 0.610 0.000 1.637 262 H HN -0.249 nan 8.280 nan 0.000 0.531 263 V N 4.146 124.368 119.914 0.513 0.000 2.427 263 V HA 0.090 4.208 4.120 -0.004 0.000 0.268 263 V C -0.017 176.225 176.094 0.246 0.000 1.046 263 V CA -0.406 62.054 62.300 0.266 0.000 0.970 263 V CB 0.759 32.602 31.823 0.033 0.000 1.001 263 V HN 0.482 nan 8.190 nan 0.000 0.476 264 V N 6.817 126.781 119.914 0.084 0.000 2.546 264 V HA 0.320 4.438 4.120 -0.004 0.000 0.284 264 V C 0.423 176.536 176.094 0.031 0.000 1.050 264 V CA 0.120 62.354 62.300 -0.109 0.000 0.981 264 V CB 0.942 32.567 31.823 -0.331 0.000 0.990 264 V HN 0.943 nan 8.190 nan 0.000 0.474 265 F N 1.072 120.911 119.950 -0.184 0.000 3.022 265 F HA 0.793 5.318 4.527 -0.003 0.000 0.351 265 F C 0.318 176.009 175.800 -0.181 0.000 1.170 265 F CA 0.069 57.981 58.000 -0.146 0.000 1.066 265 F CB 0.192 39.129 39.000 -0.106 0.000 1.297 265 F HN 0.658 nan 8.300 nan 0.000 0.519 266 G N 0.776 109.228 108.800 -0.580 0.000 2.430 266 G HA2 0.514 4.472 3.960 -0.004 0.000 0.300 266 G HA3 0.514 4.472 3.960 -0.004 0.000 0.300 266 G C -2.174 172.480 174.900 -0.409 0.000 1.330 266 G CA -0.419 44.401 45.100 -0.466 0.000 0.813 266 G HN 0.464 nan 8.290 nan 0.000 0.487 267 E N -1.491 118.543 120.200 -0.277 0.000 2.392 267 E HA 0.579 4.927 4.350 -0.004 0.000 0.279 267 E C -1.469 175.052 176.600 -0.132 0.000 0.964 267 E CA -1.000 55.281 56.400 -0.199 0.000 0.777 267 E CB 2.069 31.690 29.700 -0.132 0.000 1.249 267 E HN 0.405 nan 8.360 nan 0.000 0.449 268 V N 2.122 121.979 119.914 -0.094 0.000 2.508 268 V HA 0.113 4.231 4.120 -0.004 0.000 0.281 268 V C 1.115 177.198 176.094 -0.019 0.000 1.041 268 V CA 0.819 63.096 62.300 -0.038 0.000 1.016 268 V CB 0.956 32.766 31.823 -0.023 0.000 0.984 268 V HN 0.996 nan 8.190 nan 0.000 0.478 269 T N 0.668 115.226 114.554 0.007 0.000 2.990 269 T HA 0.299 4.646 4.350 -0.004 0.000 0.249 269 T C 0.347 175.055 174.700 0.013 0.000 1.039 269 T CA -0.074 62.030 62.100 0.006 0.000 1.036 269 T CB 0.496 69.371 68.868 0.012 0.000 0.994 269 T HN 0.581 nan 8.240 nan 0.000 0.489 270 E N -0.075 120.144 120.200 0.033 0.000 2.390 270 E HA 0.512 4.860 4.350 -0.004 0.000 0.277 270 E C 0.116 176.742 176.600 0.043 0.000 0.939 270 E CA -0.352 56.066 56.400 0.030 0.000 0.769 270 E CB 1.597 31.318 29.700 0.034 0.000 1.251 270 E HN 0.305 nan 8.360 nan 0.000 0.450 271 G N 1.015 109.834 108.800 0.031 0.000 2.132 271 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.228 271 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.228 271 G C 0.675 175.586 174.900 0.017 0.000 1.000 271 G CA 0.439 45.558 45.100 0.031 0.000 0.693 271 G HN 0.446 nan 8.290 nan 0.000 0.515 272 L N 1.330 122.559 121.223 0.009 0.000 2.129 272 L HA -0.024 4.314 4.340 -0.004 0.000 0.212 272 L C 2.560 179.428 176.870 -0.004 0.000 1.087 272 L CA 3.092 57.933 54.840 0.000 0.000 0.757 272 L CB -0.251 41.808 42.059 -0.001 0.000 0.896 272 L HN 0.523 nan 8.230 nan 0.000 0.434 273 D N -1.568 118.832 120.400 -0.000 0.000 2.219 273 D HA -0.147 4.490 4.640 -0.004 0.000 0.205 273 D C 1.970 178.265 176.300 -0.009 0.000 0.970 273 D CA 1.375 55.373 54.000 -0.003 0.000 0.851 273 D CB -0.585 40.216 40.800 0.001 0.000 0.943 273 D HN 0.355 nan 8.370 nan 0.000 0.488 274 V N 1.030 120.940 119.914 -0.007 0.000 2.453 274 V HA -0.188 3.929 4.120 -0.004 0.000 0.247 274 V C 2.587 178.650 176.094 -0.051 0.000 1.048 274 V CA 0.906 63.196 62.300 -0.016 0.000 1.049 274 V CB -0.608 31.218 31.823 0.005 0.000 0.672 274 V HN 0.128 nan 8.190 nan 0.000 0.457 275 L N 0.605 121.796 121.223 -0.052 0.000 2.043 275 L HA -0.162 4.176 4.340 -0.004 0.000 0.212 275 L C 2.619 179.443 176.870 -0.077 0.000 1.075 275 L CA 1.960 56.747 54.840 -0.089 0.000 0.752 275 L CB -0.757 41.269 42.059 -0.054 0.000 0.891 275 L HN 0.167 nan 8.230 nan 0.000 0.432 276 R N -0.248 120.228 120.500 -0.041 0.000 2.105 276 R HA -0.152 4.186 4.340 -0.004 0.000 0.239 276 R C 2.181 178.461 176.300 -0.034 0.000 1.135 276 R CA 1.642 57.726 56.100 -0.028 0.000 0.967 276 R CB -0.866 29.427 30.300 -0.011 0.000 0.861 276 R HN 0.630 nan 8.270 nan 0.000 0.442 277 Q N 0.054 119.831 119.800 -0.038 0.000 2.119 277 Q HA -0.013 4.325 4.340 -0.004 0.000 0.201 277 Q C 2.232 178.199 176.000 -0.056 0.000 0.972 277 Q CA 0.983 56.764 55.803 -0.035 0.000 0.847 277 Q CB -0.106 28.617 28.738 -0.026 0.000 0.903 277 Q HN 0.331 nan 8.270 nan 0.000 0.433 278 I N 0.773 121.282 120.570 -0.102 0.000 2.179 278 I HA -0.284 3.884 4.170 -0.004 0.000 0.242 278 I C 2.484 178.537 176.117 -0.107 0.000 1.088 278 I CA 1.290 62.499 61.300 -0.152 0.000 1.357 278 I CB -0.324 37.471 38.000 -0.342 0.000 1.051 278 I HN 0.289 nan 8.210 nan 0.000 0.409 279 E N 1.507 121.655 120.200 -0.087 0.000 2.153 279 E HA -0.239 4.109 4.350 -0.004 0.000 0.194 279 E C 2.203 178.790 176.600 -0.021 0.000 0.988 279 E CA 1.167 57.539 56.400 -0.046 0.000 0.811 279 E CB -0.012 29.674 29.700 -0.024 0.000 0.746 279 E HN 0.494 nan 8.360 nan 0.000 0.466 280 A N 0.697 123.504 122.820 -0.021 0.000 2.070 280 A HA -0.153 4.164 4.320 -0.004 0.000 0.220 280 A C 1.858 179.439 177.584 -0.004 0.000 1.159 280 A CA 0.988 53.021 52.037 -0.008 0.000 0.656 280 A CB -0.163 18.833 19.000 -0.008 0.000 0.800 280 A HN 0.243 nan 8.150 nan 0.000 0.453 281 Q N -0.006 119.788 119.800 -0.010 0.000 2.365 281 Q HA 0.107 4.445 4.340 -0.004 0.000 0.203 281 Q C 0.920 176.924 176.000 0.007 0.000 0.929 281 Q CA 0.536 56.340 55.803 0.001 0.000 0.948 281 Q CB -0.292 28.449 28.738 0.003 0.000 1.043 281 Q HN 0.559 nan 8.270 nan 0.000 0.505 282 G N 0.160 108.962 108.800 0.004 0.000 2.537 282 G HA2 0.399 4.357 3.960 -0.004 0.000 0.273 282 G HA3 0.399 4.357 3.960 -0.004 0.000 0.273 282 G C -0.492 174.420 174.900 0.019 0.000 1.189 282 G CA -0.147 44.959 45.100 0.011 0.000 0.881 282 G HN 0.075 nan 8.290 nan 0.000 0.535 283 S N -1.067 114.647 115.700 0.024 0.000 2.599 283 S HA 0.328 4.796 4.470 -0.004 0.000 0.287 283 S C 0.928 175.549 174.600 0.034 0.000 1.105 283 S CA -0.848 57.368 58.200 0.026 0.000 0.899 283 S CB 2.383 65.597 63.200 0.024 0.000 1.100 283 S HN 0.611 nan 8.310 nan 0.000 0.482 284 K N 1.092 121.510 120.400 0.030 0.000 2.113 284 K HA -0.177 4.140 4.320 -0.004 0.000 0.208 284 K C 0.955 177.579 176.600 0.039 0.000 1.047 284 K CA 1.926 58.233 56.287 0.034 0.000 0.928 284 K CB -0.190 32.320 32.500 0.017 0.000 0.716 284 K HN 0.680 nan 8.250 nan 0.000 0.446 285 D N -1.500 118.918 120.400 0.031 0.000 2.340 285 D HA 0.024 4.662 4.640 -0.004 0.000 0.220 285 D C 1.032 177.354 176.300 0.036 0.000 1.039 285 D CA 0.797 54.817 54.000 0.032 0.000 0.866 285 D CB 0.376 41.190 40.800 0.025 0.000 0.913 285 D HN 0.297 nan 8.370 nan 0.000 0.523 286 G N 0.477 109.297 108.800 0.034 0.000 2.195 286 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.246 286 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.246 286 G C 0.223 175.137 174.900 0.022 0.000 0.984 286 G CA 0.115 45.228 45.100 0.021 0.000 0.633 286 G HN 0.617 nan 8.290 nan 0.000 0.525 287 K N 1.693 122.112 120.400 0.032 0.000 2.339 287 K HA 0.450 4.768 4.320 -0.004 0.000 0.286 287 K C -2.403 174.218 176.600 0.035 0.000 1.050 287 K CA -1.555 54.755 56.287 0.039 0.000 0.956 287 K CB 0.757 33.278 32.500 0.036 0.000 0.990 287 K HN 0.055 nan 8.250 nan 0.000 0.475 288 P HA 0.080 nan 4.420 nan 0.000 0.276 288 P C -0.492 176.830 177.300 0.036 0.000 1.230 288 P CA -0.164 62.961 63.100 0.041 0.000 0.776 288 P CB 0.946 32.683 31.700 0.062 0.000 0.888 289 K N 1.203 121.620 120.400 0.028 0.000 2.167 289 K HA -0.033 4.285 4.320 -0.004 0.000 0.203 289 K C 0.630 177.245 176.600 0.026 0.000 1.052 289 K CA 1.109 57.410 56.287 0.024 0.000 0.956 289 K CB 0.172 32.683 32.500 0.018 0.000 0.735 289 K HN 0.577 nan 8.250 nan 0.000 0.451 290 Q N 0.119 119.936 119.800 0.029 0.000 2.421 290 Q HA 0.262 4.599 4.340 -0.004 0.000 0.280 290 Q C -1.132 174.896 176.000 0.045 0.000 1.085 290 Q CA -1.090 54.733 55.803 0.032 0.000 0.807 290 Q CB 1.928 30.682 28.738 0.027 0.000 1.405 290 Q HN -0.202 nan 8.270 nan 0.000 0.419 291 K N 1.195 121.626 120.400 0.051 0.000 2.326 291 K HA 0.296 4.613 4.320 -0.004 0.000 0.275 291 K C -0.645 176.006 176.600 0.084 0.000 1.018 291 K CA -0.123 56.207 56.287 0.071 0.000 0.962 291 K CB 0.722 33.259 32.500 0.062 0.000 0.953 291 K HN 0.325 nan 8.250 nan 0.000 0.475 292 V N 5.002 124.992 119.914 0.126 0.000 2.444 292 V HA 0.372 4.489 4.120 -0.004 0.000 0.294 292 V C -0.189 176.046 176.094 0.236 0.000 1.022 292 V CA -0.876 61.515 62.300 0.152 0.000 0.850 292 V CB 1.518 33.429 31.823 0.147 0.000 0.992 292 V HN 0.493 nan 8.190 nan 0.000 0.426 293 I N 5.057 125.748 120.570 0.202 0.000 2.569 293 I HA 0.481 4.648 4.170 -0.004 0.000 0.296 293 I C 0.008 176.262 176.117 0.228 0.000 1.028 293 I CA -0.928 60.493 61.300 0.203 0.000 1.082 293 I CB 2.329 40.407 38.000 0.131 0.000 1.264 293 I HN 0.461 nan 8.210 nan 0.000 0.429 294 I N 4.665 125.379 120.570 0.240 0.000 2.260 294 I HA 0.140 4.308 4.170 -0.004 0.000 0.297 294 I C 1.447 177.663 176.117 0.165 0.000 1.143 294 I CA -0.051 61.387 61.300 0.229 0.000 1.271 294 I CB 0.980 39.117 38.000 0.229 0.000 1.461 294 I HN 0.741 nan 8.210 nan 0.000 0.530 295 A N 4.350 127.254 122.820 0.140 0.000 1.969 295 A HA -0.087 4.231 4.320 -0.004 0.000 0.218 295 A C 0.781 178.418 177.584 0.087 0.000 1.169 295 A CA 1.377 53.475 52.037 0.102 0.000 0.635 295 A CB -0.066 18.986 19.000 0.088 0.000 0.810 295 A HN 0.659 nan 8.150 nan 0.000 0.445 296 D N -3.296 117.169 120.400 0.109 0.000 2.599 296 D HA 0.531 5.169 4.640 -0.004 0.000 0.252 296 D C -1.261 175.098 176.300 0.098 0.000 1.232 296 D CA 0.265 54.321 54.000 0.092 0.000 0.819 296 D CB 1.871 42.747 40.800 0.126 0.000 1.401 296 D HN 0.545 nan 8.370 nan 0.000 0.429 297 C N -0.125 119.154 119.300 -0.034 0.000 3.312 297 C HA 1.090 5.548 4.460 -0.004 0.000 0.332 297 C C 0.070 174.640 174.990 -0.701 0.000 1.340 297 C CA -0.011 58.798 59.018 -0.349 0.000 1.265 297 C CB 1.143 28.801 27.740 -0.137 0.000 1.563 297 C HN 0.861 nan 8.230 nan 0.000 0.471 298 G N 0.076 108.085 108.800 -1.317 0.000 2.348 298 G HA2 0.576 4.534 3.960 -0.004 0.000 0.296 298 G HA3 0.576 4.534 3.960 -0.004 0.000 0.296 298 G C -2.262 172.157 174.900 -0.801 0.000 1.258 298 G CA -0.040 44.536 45.100 -0.873 0.000 0.868 298 G HN 1.164 nan 8.290 nan 0.000 0.488 299 E N -1.133 118.872 120.200 -0.325 0.000 2.312 299 E HA 0.655 5.003 4.350 -0.004 0.000 0.267 299 E C -1.184 175.419 176.600 0.005 0.000 0.894 299 E CA -0.730 55.592 56.400 -0.131 0.000 0.773 299 E CB 1.924 31.594 29.700 -0.050 0.000 1.241 299 E HN 0.383 nan 8.360 nan 0.000 0.432 300 Y N 0.000 120.410 120.300 0.184 0.000 2.660 300 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 300 Y CA 0.000 58.185 58.100 0.141 0.000 1.940 300 Y CB 0.000 38.533 38.460 0.121 0.000 1.050 300 Y HN 0.000 nan 8.280 nan 0.000 0.758