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 1it3_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIIDQGPLPT LTDGDKKAIN KIWPKIYKEY EQYSLNILLR FLKCFPQAQA DATA SEQUENCE SFPKFSTKKS NLEQDPEVKH QAVVIFNKVN EIINSMDNQE EIIKSLKDLS DATA SEQUENCE QKHKTVFKVD SIWFKELSSI FVSTIDGGAE FEKLFSIICI LLRSAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.328 177.300 0.046 0.000 1.155 1 P CA 0.000 63.126 63.100 0.044 0.000 0.800 1 P CB 0.000 31.726 31.700 0.043 0.000 0.726 2 I N 0.502 121.102 120.570 0.050 0.000 2.474 2 I HA 0.356 4.529 4.170 0.005 0.000 0.287 2 I C -0.061 176.080 176.117 0.040 0.000 1.048 2 I CA -0.304 61.029 61.300 0.055 0.000 1.383 2 I CB 0.395 38.430 38.000 0.058 0.000 1.412 2 I HN 0.164 nan 8.210 nan 0.000 0.531 3 I N 5.110 125.700 120.570 0.034 0.000 2.740 3 I HA 0.232 4.405 4.170 0.005 0.000 0.303 3 I C 0.115 176.241 176.117 0.015 0.000 1.044 3 I CA -0.032 61.279 61.300 0.019 0.000 1.064 3 I CB 1.937 39.942 38.000 0.009 0.000 1.249 3 I HN 0.646 nan 8.210 nan 0.000 0.433 4 D N 2.791 123.195 120.400 0.006 0.000 2.539 4 D HA 0.139 4.782 4.640 0.005 0.000 0.232 4 D C -0.272 176.020 176.300 -0.014 0.000 1.256 4 D CA -0.008 53.992 54.000 0.001 0.000 0.810 4 D CB 0.434 41.243 40.800 0.015 0.000 1.090 4 D HN 0.306 nan 8.370 nan 0.000 0.519 5 Q N 0.133 119.925 119.800 -0.012 0.000 2.379 5 Q HA 0.590 4.933 4.340 0.005 0.000 0.278 5 Q C 0.090 176.082 176.000 -0.013 0.000 1.068 5 Q CA -0.434 55.361 55.803 -0.014 0.000 0.816 5 Q CB 2.986 31.718 28.738 -0.011 0.000 1.387 5 Q HN 0.261 nan 8.270 nan 0.000 0.413 6 G N 1.754 110.546 108.800 -0.013 0.000 2.466 6 G HA2 -0.108 3.855 3.960 0.005 0.000 0.316 6 G HA3 -0.108 3.855 3.960 0.005 0.000 0.316 6 G C -2.776 172.114 174.900 -0.018 0.000 1.270 6 G CA -1.227 43.865 45.100 -0.013 0.000 0.982 6 G HN 0.448 nan 8.290 nan 0.000 0.506 7 P HA 0.416 nan 4.420 nan 0.000 0.263 7 P C 0.155 177.438 177.300 -0.029 0.000 1.195 7 P CA -0.394 62.693 63.100 -0.022 0.000 0.762 7 P CB 0.568 32.257 31.700 -0.019 0.000 0.799 8 L N 7.099 128.301 121.223 -0.035 0.000 2.534 8 L HA 0.168 4.510 4.340 0.005 0.000 0.271 8 L C -1.833 175.009 176.870 -0.047 0.000 1.178 8 L CA -1.005 53.808 54.840 -0.046 0.000 0.907 8 L CB -0.563 41.464 42.059 -0.053 0.000 1.164 8 L HN 0.363 nan 8.230 nan 0.000 0.482 9 P HA 0.298 nan 4.420 nan 0.000 0.274 9 P C -1.262 176.000 177.300 -0.064 0.000 1.246 9 P CA -0.502 62.567 63.100 -0.051 0.000 0.795 9 P CB 0.539 32.209 31.700 -0.049 0.000 1.006 10 T N -0.666 113.852 114.554 -0.060 0.000 2.797 10 T HA 0.417 4.770 4.350 0.005 0.000 0.279 10 T C -0.167 174.487 174.700 -0.077 0.000 0.991 10 T CA -0.904 61.155 62.100 -0.067 0.000 0.979 10 T CB 0.507 69.342 68.868 -0.055 0.000 0.943 10 T HN 0.028 nan 8.240 nan 0.000 0.444 11 L N 3.540 124.706 121.223 -0.095 0.000 2.369 11 L HA 0.324 4.667 4.340 0.005 0.000 0.279 11 L C 1.013 177.830 176.870 -0.089 0.000 1.108 11 L CA 0.414 55.188 54.840 -0.110 0.000 0.852 11 L CB 0.156 42.128 42.059 -0.145 0.000 1.169 11 L HN 0.894 nan 8.230 nan 0.000 0.452 12 T N 2.704 117.211 114.554 -0.078 0.000 2.802 12 T HA 0.007 4.360 4.350 0.005 0.000 0.305 12 T C 0.968 175.629 174.700 -0.065 0.000 1.053 12 T CA -0.366 61.697 62.100 -0.061 0.000 1.058 12 T CB 0.524 69.362 68.868 -0.050 0.000 0.988 12 T HN 0.519 nan 8.240 nan 0.000 0.539 13 D N 1.342 121.712 120.400 -0.050 0.000 2.178 13 D HA 0.005 4.648 4.640 0.005 0.000 0.202 13 D C 2.138 178.411 176.300 -0.045 0.000 0.974 13 D CA 1.048 55.020 54.000 -0.046 0.000 0.841 13 D CB -0.435 40.345 40.800 -0.033 0.000 0.953 13 D HN 0.678 nan 8.370 nan 0.000 0.478 14 G N 0.716 109.492 108.800 -0.040 0.000 2.404 14 G HA2 -0.214 3.749 3.960 0.005 0.000 0.215 14 G HA3 -0.214 3.749 3.960 0.005 0.000 0.215 14 G C 1.302 176.174 174.900 -0.047 0.000 1.174 14 G CA 0.618 45.698 45.100 -0.033 0.000 0.780 14 G HN 0.136 nan 8.290 nan 0.000 0.537 15 D N 1.061 121.421 120.400 -0.067 0.000 2.104 15 D HA -0.081 4.561 4.640 0.005 0.000 0.194 15 D C 2.454 178.666 176.300 -0.147 0.000 0.994 15 D CA 0.939 54.877 54.000 -0.103 0.000 0.830 15 D CB -0.196 40.533 40.800 -0.119 0.000 0.959 15 D HN 0.320 nan 8.370 nan 0.000 0.452 16 K N 0.725 121.044 120.400 -0.135 0.000 2.097 16 K HA -0.118 4.205 4.320 0.005 0.000 0.206 16 K C 2.108 178.647 176.600 -0.102 0.000 1.049 16 K CA 0.657 56.856 56.287 -0.146 0.000 0.933 16 K CB 0.003 32.434 32.500 -0.116 0.000 0.717 16 K HN 0.058 nan 8.250 nan 0.000 0.442 17 K N 1.102 121.465 120.400 -0.062 0.000 2.002 17 K HA -0.124 4.199 4.320 0.005 0.000 0.209 17 K C 2.241 178.837 176.600 -0.008 0.000 1.048 17 K CA 1.295 57.567 56.287 -0.025 0.000 0.930 17 K CB -0.130 32.361 32.500 -0.014 0.000 0.714 17 K HN 0.113 nan 8.250 nan 0.000 0.438 18 A N 1.550 124.361 122.820 -0.015 0.000 1.883 18 A HA -0.173 4.150 4.320 0.005 0.000 0.217 18 A C 2.160 179.776 177.584 0.052 0.000 1.186 18 A CA 1.614 53.667 52.037 0.027 0.000 0.624 18 A CB -0.651 18.363 19.000 0.024 0.000 0.822 18 A HN 0.343 nan 8.150 nan 0.000 0.444 19 I N -0.140 120.372 120.570 -0.097 0.000 2.208 19 I HA -0.299 3.874 4.170 0.005 0.000 0.245 19 I C 1.827 177.981 176.117 0.062 0.000 1.097 19 I CA 1.739 62.893 61.300 -0.243 0.000 1.363 19 I CB -0.466 37.152 38.000 -0.638 0.000 1.051 19 I HN 0.396 nan 8.210 nan 0.000 0.413 20 N N -0.054 118.668 118.700 0.037 0.000 2.571 20 N HA -0.117 4.626 4.740 0.005 0.000 0.189 20 N C 1.536 177.142 175.510 0.161 0.000 1.154 20 N CA 0.320 53.449 53.050 0.131 0.000 0.907 20 N CB 0.169 38.699 38.487 0.071 0.000 0.977 20 N HN 0.194 nan 8.380 nan 0.000 0.449 21 K N 0.158 120.649 120.400 0.153 0.000 2.168 21 K HA 0.244 4.566 4.320 0.005 0.000 0.201 21 K C 1.439 178.129 176.600 0.149 0.000 1.049 21 K CA 0.436 56.798 56.287 0.126 0.000 0.974 21 K CB 0.347 32.907 32.500 0.101 0.000 0.792 21 K HN 0.062 nan 8.250 nan 0.000 0.463 22 I N -0.705 120.011 120.570 0.243 0.000 2.333 22 I HA -0.191 3.982 4.170 0.005 0.000 0.246 22 I C 2.036 178.305 176.117 0.253 0.000 1.106 22 I CA 0.646 62.087 61.300 0.234 0.000 1.411 22 I CB -0.284 37.899 38.000 0.305 0.000 1.082 22 I HN 0.342 nan 8.210 nan 0.000 0.420 23 W N 3.435 124.830 121.300 0.157 0.000 2.302 23 W HA -0.221 4.442 4.660 0.005 0.000 0.320 23 W C -0.679 175.696 176.519 -0.240 0.000 1.241 23 W CA 1.948 59.354 57.345 0.103 0.000 1.264 23 W CB -1.308 28.283 29.460 0.218 0.000 1.154 23 W HN 0.066 nan 8.180 nan 0.000 0.483 24 P HA -0.236 nan 4.420 nan 0.000 0.215 24 P C 1.411 178.180 177.300 -0.885 0.000 1.153 24 P CA 2.396 64.705 63.100 -1.317 0.000 0.853 24 P CB -0.382 31.016 31.700 -0.503 0.000 0.788 25 K N -0.670 119.496 120.400 -0.390 0.000 2.103 25 K HA -0.115 4.208 4.320 0.005 0.000 0.207 25 K C 1.893 178.371 176.600 -0.203 0.000 1.048 25 K CA 1.291 57.455 56.287 -0.205 0.000 0.930 25 K CB -1.258 31.193 32.500 -0.082 0.000 0.716 25 K HN 0.191 nan 8.250 nan 0.000 0.444 26 I N 1.417 121.780 120.570 -0.346 0.000 2.163 26 I HA -0.235 3.938 4.170 0.005 0.000 0.240 26 I C 2.561 178.575 176.117 -0.171 0.000 1.081 26 I CA 1.287 62.337 61.300 -0.416 0.000 1.353 26 I CB -1.678 36.028 38.000 -0.490 0.000 1.054 26 I HN 0.165 nan 8.210 nan 0.000 0.407 27 Y N 1.789 121.914 120.300 -0.291 0.000 2.632 27 Y HA 0.048 4.601 4.550 0.006 0.000 0.301 27 Y C 2.104 178.017 175.900 0.021 0.000 1.172 27 Y CA 0.247 58.292 58.100 -0.092 0.000 1.328 27 Y CB -1.284 37.027 38.460 -0.248 0.000 1.016 27 Y HN 0.203 nan 8.280 nan 0.000 0.529 28 K N 1.165 121.608 120.400 0.071 0.000 2.365 28 K HA -0.087 4.236 4.320 0.005 0.000 0.199 28 K C 0.291 176.973 176.600 0.137 0.000 1.045 28 K CA 1.516 57.872 56.287 0.114 0.000 0.962 28 K CB 0.033 32.529 32.500 -0.007 0.000 0.759 28 K HN 0.425 nan 8.250 nan 0.000 0.469 29 E N -0.557 119.734 120.200 0.152 0.000 3.521 29 E HA 0.036 4.388 4.350 0.005 0.000 0.183 29 E C -0.207 176.381 176.600 -0.020 0.000 0.981 29 E CA -0.355 56.074 56.400 0.049 0.000 1.349 29 E CB 0.198 29.900 29.700 0.004 0.000 1.102 29 E HN 0.411 nan 8.360 nan 0.000 0.449 30 Y N -0.423 119.757 120.300 -0.200 0.000 2.348 30 Y HA -0.211 4.341 4.550 0.004 0.000 0.285 30 Y C 1.553 177.118 175.900 -0.559 0.000 1.173 30 Y CA 1.378 59.046 58.100 -0.719 0.000 1.263 30 Y CB -0.119 37.862 38.460 -0.798 0.000 0.974 30 Y HN 0.104 nan 8.280 nan 0.000 0.547 31 E N 0.091 119.741 120.200 -0.916 0.000 2.051 31 E HA -0.191 4.161 4.350 0.005 0.000 0.189 31 E C 2.289 178.650 176.600 -0.398 0.000 0.979 31 E CA 0.867 56.832 56.400 -0.725 0.000 0.803 31 E CB -0.158 29.126 29.700 -0.694 0.000 0.761 31 E HN 0.589 nan 8.360 nan 0.000 0.451 32 Q N -0.537 119.056 119.800 -0.345 0.000 2.378 32 Q HA -0.136 4.207 4.340 0.005 0.000 0.205 32 Q C 1.197 177.003 176.000 -0.324 0.000 0.954 32 Q CA 0.980 56.598 55.803 -0.309 0.000 0.901 32 Q CB 0.178 28.721 28.738 -0.326 0.000 0.981 32 Q HN 0.426 nan 8.270 nan 0.000 0.483 33 Y N -0.114 120.034 120.300 -0.255 0.000 2.230 33 Y HA -0.132 4.420 4.550 0.004 0.000 0.294 33 Y C 2.947 178.723 175.900 -0.206 0.000 1.120 33 Y CA 1.262 59.242 58.100 -0.200 0.000 1.129 33 Y CB -0.062 38.305 38.460 -0.156 0.000 1.040 33 Y HN 0.224 nan 8.280 nan 0.000 0.519 34 S N 0.365 115.997 115.700 -0.112 0.000 2.402 34 S HA -0.215 4.258 4.470 0.005 0.000 0.233 34 S C 1.975 176.551 174.600 -0.040 0.000 1.030 34 S CA 1.276 59.456 58.200 -0.034 0.000 1.003 34 S CB -0.558 62.601 63.200 -0.067 0.000 0.813 34 S HN 0.480 nan 8.310 nan 0.000 0.477 35 L N 1.167 122.330 121.223 -0.101 0.000 2.023 35 L HA -0.073 4.270 4.340 0.005 0.000 0.205 35 L C 2.148 178.972 176.870 -0.077 0.000 1.073 35 L CA 1.779 56.560 54.840 -0.097 0.000 0.745 35 L CB -0.924 41.055 42.059 -0.134 0.000 0.900 35 L HN 0.366 nan 8.230 nan 0.000 0.435 36 N N 0.378 119.026 118.700 -0.088 0.000 2.149 36 N HA -0.185 4.558 4.740 0.005 0.000 0.188 36 N C 1.761 177.258 175.510 -0.022 0.000 1.019 36 N CA 1.308 54.318 53.050 -0.066 0.000 0.857 36 N CB -0.331 38.102 38.487 -0.089 0.000 0.997 36 N HN 0.366 nan 8.380 nan 0.000 0.426 37 I N 0.154 120.708 120.570 -0.027 0.000 2.142 37 I HA -0.240 3.933 4.170 0.005 0.000 0.240 37 I C 2.122 178.279 176.117 0.067 0.000 1.078 37 I CA 0.792 62.080 61.300 -0.020 0.000 1.343 37 I CB -0.195 37.697 38.000 -0.180 0.000 1.046 37 I HN 0.074 nan 8.210 nan 0.000 0.405 38 L N 0.497 121.754 121.223 0.057 0.000 2.093 38 L HA -0.156 4.187 4.340 0.005 0.000 0.208 38 L C 2.225 179.156 176.870 0.101 0.000 1.085 38 L CA 1.734 56.640 54.840 0.110 0.000 0.755 38 L CB -0.439 41.645 42.059 0.041 0.000 0.904 38 L HN 0.149 nan 8.230 nan 0.000 0.435 39 L N -0.946 120.288 121.223 0.018 0.000 2.093 39 L HA -0.175 4.168 4.340 0.005 0.000 0.208 39 L C 2.700 179.579 176.870 0.015 0.000 1.085 39 L CA 1.259 56.088 54.840 -0.019 0.000 0.755 39 L CB -0.533 41.492 42.059 -0.057 0.000 0.904 39 L HN 0.305 nan 8.230 nan 0.000 0.435 40 R N -0.485 120.048 120.500 0.056 0.000 2.148 40 R HA -0.166 4.176 4.340 0.005 0.000 0.223 40 R C 2.293 178.685 176.300 0.153 0.000 1.088 40 R CA 0.916 57.058 56.100 0.069 0.000 0.985 40 R CB -0.078 30.265 30.300 0.070 0.000 0.880 40 R HN 0.203 nan 8.270 nan 0.000 0.451 41 F N 0.944 120.939 119.950 0.075 0.000 2.128 41 F HA -0.055 4.475 4.527 0.005 0.000 0.295 41 F C 1.593 177.481 175.800 0.145 0.000 1.100 41 F CA 1.240 59.345 58.000 0.175 0.000 1.260 41 F CB -0.279 38.807 39.000 0.143 0.000 1.009 41 F HN -0.077 nan 8.300 nan 0.000 0.476 42 L N 0.446 121.588 121.223 -0.135 0.000 2.141 42 L HA -0.163 4.180 4.340 0.005 0.000 0.209 42 L C 2.522 179.280 176.870 -0.186 0.000 1.094 42 L CA 1.609 56.292 54.840 -0.261 0.000 0.763 42 L CB -0.685 41.303 42.059 -0.118 0.000 0.908 42 L HN 0.177 nan 8.230 nan 0.000 0.437 43 K N -0.123 120.206 120.400 -0.119 0.000 2.062 43 K HA -0.125 4.198 4.320 0.005 0.000 0.205 43 K C 1.980 178.486 176.600 -0.157 0.000 1.051 43 K CA 1.564 57.784 56.287 -0.111 0.000 0.941 43 K CB -0.082 32.371 32.500 -0.077 0.000 0.719 43 K HN 0.296 nan 8.250 nan 0.000 0.440 44 C N 0.004 119.185 119.300 -0.199 0.000 2.563 44 C HA 0.257 4.719 4.460 0.005 0.000 0.268 44 C C 0.314 174.893 174.990 -0.686 0.000 1.365 44 C CA -0.434 58.351 59.018 -0.387 0.000 1.754 44 C CB -0.754 26.756 27.740 -0.383 0.000 1.932 44 C HN 0.323 nan 8.230 nan 0.000 0.536 45 F N 0.529 120.331 119.950 -0.248 0.000 2.646 45 F HA 0.301 4.831 4.527 0.004 0.000 0.336 45 F C -1.901 173.629 175.800 -0.451 0.000 1.437 45 F CA -1.490 56.308 58.000 -0.336 0.000 1.142 45 F CB 0.487 39.148 39.000 -0.566 0.000 1.530 45 F HN -0.030 nan 8.300 nan 0.000 0.591 46 P HA -0.177 nan 4.420 nan 0.000 0.220 46 P C 1.520 178.776 177.300 -0.073 0.000 1.148 46 P CA 1.219 64.254 63.100 -0.108 0.000 0.803 46 P CB 0.275 31.940 31.700 -0.058 0.000 0.782 47 Q N -0.712 119.084 119.800 -0.008 0.000 2.291 47 Q HA -0.018 4.325 4.340 0.005 0.000 0.205 47 Q C 2.039 178.023 176.000 -0.026 0.000 0.970 47 Q CA 1.343 57.195 55.803 0.080 0.000 0.876 47 Q CB -0.806 28.096 28.738 0.272 0.000 0.935 47 Q HN 0.236 nan 8.270 nan 0.000 0.455 48 A N 0.562 123.127 122.820 -0.426 0.000 2.119 48 A HA -0.176 4.147 4.320 0.005 0.000 0.217 48 A C 2.006 179.486 177.584 -0.173 0.000 1.153 48 A CA 1.130 52.702 52.037 -0.776 0.000 0.692 48 A CB -0.337 17.787 19.000 -1.460 0.000 0.799 48 A HN 0.375 nan 8.150 nan 0.000 0.458 49 Q N -0.205 119.562 119.800 -0.056 0.000 2.226 49 Q HA -0.070 4.273 4.340 0.005 0.000 0.204 49 Q C 1.798 177.891 176.000 0.155 0.000 0.975 49 Q CA 1.351 57.243 55.803 0.147 0.000 0.866 49 Q CB -0.324 28.472 28.738 0.097 0.000 0.915 49 Q HN 0.587 nan 8.270 nan 0.000 0.440 50 A N -0.343 122.523 122.820 0.077 0.000 2.206 50 A HA -0.020 4.302 4.320 0.005 0.000 0.211 50 A C 1.869 179.463 177.584 0.016 0.000 1.158 50 A CA 0.973 53.045 52.037 0.059 0.000 0.761 50 A CB -0.042 18.999 19.000 0.068 0.000 0.801 50 A HN 0.407 nan 8.150 nan 0.000 0.473 51 S N -0.804 114.877 115.700 -0.031 0.000 2.527 51 S HA 0.167 4.640 4.470 0.005 0.000 0.222 51 S C -0.049 174.285 174.600 -0.443 0.000 0.985 51 S CA 0.071 58.145 58.200 -0.209 0.000 0.921 51 S CB -0.269 62.745 63.200 -0.310 0.000 0.772 51 S HN 0.470 nan 8.310 nan 0.000 0.529 52 F N 2.432 122.222 119.950 -0.267 0.000 2.334 52 F HA 0.366 4.896 4.527 0.004 0.000 0.343 52 F C -1.762 173.735 175.800 -0.505 0.000 1.136 52 F CA -2.548 55.137 58.000 -0.525 0.000 1.237 52 F CB 0.694 39.008 39.000 -1.143 0.000 1.525 52 F HN -0.042 nan 8.300 nan 0.000 0.528 53 P HA -0.277 nan 4.420 nan 0.000 0.218 53 P C 1.260 178.522 177.300 -0.063 0.000 1.150 53 P CA 1.448 64.507 63.100 -0.067 0.000 0.841 53 P CB 0.247 31.931 31.700 -0.026 0.000 0.784 54 K N -0.324 120.012 120.400 -0.105 0.000 2.442 54 K HA -0.091 4.232 4.320 0.005 0.000 0.200 54 K C 0.895 177.578 176.600 0.139 0.000 1.045 54 K CA 0.786 57.076 56.287 0.005 0.000 0.937 54 K CB -0.856 31.679 32.500 0.059 0.000 0.757 54 K HN 0.439 nan 8.250 nan 0.000 0.474 55 F N -4.078 115.935 119.950 0.104 0.000 2.690 55 F HA 0.416 4.946 4.527 0.004 0.000 0.311 55 F C -0.798 175.042 175.800 0.066 0.000 1.111 55 F CA -1.233 56.804 58.000 0.062 0.000 1.003 55 F CB 0.978 39.993 39.000 0.026 0.000 1.283 55 F HN -0.242 nan 8.300 nan 0.000 0.442 56 S N 0.976 116.851 115.700 0.292 0.000 2.751 56 S HA 0.317 4.790 4.470 0.005 0.000 0.148 56 S C -0.385 174.291 174.600 0.127 0.000 1.057 56 S CA -0.233 58.084 58.200 0.194 0.000 1.103 56 S CB 0.354 63.622 63.200 0.114 0.000 1.709 56 S HN 1.086 nan 8.310 nan 0.000 0.484 57 T N -0.825 113.800 114.554 0.118 0.000 2.893 57 T HA 0.562 4.914 4.350 0.005 0.000 0.279 57 T C -0.151 174.568 174.700 0.032 0.000 0.991 57 T CA -0.985 61.150 62.100 0.058 0.000 0.950 57 T CB 0.725 69.615 68.868 0.036 0.000 1.223 57 T HN 0.291 nan 8.240 nan 0.000 0.585 58 K N 0.961 121.368 120.400 0.011 0.000 2.349 58 K HA 0.146 4.469 4.320 0.005 0.000 0.288 58 K C 0.438 177.026 176.600 -0.020 0.000 1.058 58 K CA -0.345 55.941 56.287 -0.002 0.000 0.953 58 K CB 0.588 33.085 32.500 -0.005 0.000 0.997 58 K HN 0.637 nan 8.250 nan 0.000 0.477 59 K N 1.998 122.382 120.400 -0.025 0.000 2.520 59 K HA -0.129 4.194 4.320 0.005 0.000 0.198 59 K C 1.229 177.798 176.600 -0.053 0.000 1.045 59 K CA 1.045 57.304 56.287 -0.046 0.000 0.934 59 K CB -0.025 32.448 32.500 -0.045 0.000 0.766 59 K HN 0.535 nan 8.250 nan 0.000 0.483 60 S N 1.449 117.123 115.700 -0.042 0.000 2.481 60 S HA -0.071 4.401 4.470 0.005 0.000 0.231 60 S C 1.229 175.798 174.600 -0.051 0.000 0.996 60 S CA 0.901 59.075 58.200 -0.043 0.000 0.942 60 S CB -0.082 63.098 63.200 -0.033 0.000 0.768 60 S HN 0.494 nan 8.310 nan 0.000 0.520 61 N N 0.472 119.138 118.700 -0.057 0.000 2.291 61 N HA 0.074 4.816 4.740 0.005 0.000 0.244 61 N C 0.526 175.978 175.510 -0.096 0.000 1.216 61 N CA -0.127 52.883 53.050 -0.066 0.000 0.879 61 N CB -0.074 38.382 38.487 -0.051 0.000 1.167 61 N HN 0.131 nan 8.380 nan 0.000 0.515 62 L N 1.560 122.716 121.223 -0.112 0.000 2.552 62 L HA 0.070 4.413 4.340 0.005 0.000 0.227 62 L C 2.258 179.019 176.870 -0.182 0.000 1.146 62 L CA 1.147 55.885 54.840 -0.170 0.000 0.858 62 L CB -0.348 41.611 42.059 -0.166 0.000 0.969 62 L HN 0.396 nan 8.230 nan 0.000 0.451 63 E N -1.702 118.417 120.200 -0.135 0.000 2.476 63 E HA -0.079 4.273 4.350 0.005 0.000 0.199 63 E C 1.256 177.786 176.600 -0.117 0.000 1.021 63 E CA 0.320 56.644 56.400 -0.127 0.000 0.907 63 E CB 0.141 29.779 29.700 -0.104 0.000 0.974 63 E HN 0.543 nan 8.360 nan 0.000 0.489 64 Q N 0.498 120.232 119.800 -0.109 0.000 2.350 64 Q HA 0.081 4.424 4.340 0.005 0.000 0.225 64 Q C 0.068 176.011 176.000 -0.095 0.000 0.878 64 Q CA -0.224 55.525 55.803 -0.090 0.000 0.935 64 Q CB 0.545 29.241 28.738 -0.071 0.000 1.099 64 Q HN 0.145 nan 8.270 nan 0.000 0.527 65 D N 2.622 122.946 120.400 -0.127 0.000 2.554 65 D HA -0.062 4.581 4.640 0.005 0.000 0.251 65 D C -1.520 174.711 176.300 -0.116 0.000 1.213 65 D CA -0.715 53.201 54.000 -0.139 0.000 0.900 65 D CB 1.130 41.777 40.800 -0.255 0.000 1.135 65 D HN 0.092 nan 8.370 nan 0.000 0.522 66 P HA -0.130 nan 4.420 nan 0.000 0.217 66 P C 1.020 178.328 177.300 0.012 0.000 1.150 66 P CA 0.808 63.892 63.100 -0.027 0.000 0.832 66 P CB 0.508 32.199 31.700 -0.015 0.000 0.787 67 E N -0.314 119.899 120.200 0.022 0.000 2.208 67 E HA -0.057 4.296 4.350 0.005 0.000 0.193 67 E C 2.099 178.751 176.600 0.088 0.000 0.988 67 E CA 0.479 56.958 56.400 0.132 0.000 0.828 67 E CB -0.545 29.289 29.700 0.224 0.000 0.763 67 E HN 0.078 nan 8.360 nan 0.000 0.478 68 V N 1.533 121.318 119.914 -0.214 0.000 2.358 68 V HA -0.269 3.853 4.120 0.005 0.000 0.246 68 V C 2.015 178.017 176.094 -0.154 0.000 1.047 68 V CA 1.893 63.930 62.300 -0.439 0.000 1.035 68 V CB -0.152 31.321 31.823 -0.585 0.000 0.658 68 V HN 0.240 nan 8.190 nan 0.000 0.452 69 K N -0.734 119.615 120.400 -0.086 0.000 2.097 69 K HA -0.199 4.124 4.320 0.005 0.000 0.205 69 K C 2.198 178.828 176.600 0.050 0.000 1.050 69 K CA 1.591 57.858 56.287 -0.034 0.000 0.938 69 K CB -0.463 32.014 32.500 -0.039 0.000 0.718 69 K HN 0.593 nan 8.250 nan 0.000 0.442 70 H N 1.161 120.242 119.070 0.017 0.000 2.353 70 H HA -0.127 4.432 4.556 0.004 0.000 0.300 70 H C 2.056 177.449 175.328 0.110 0.000 1.090 70 H CA 1.749 57.838 56.048 0.069 0.000 1.327 70 H CB 0.400 30.207 29.762 0.075 0.000 1.383 70 H HN 0.198 nan 8.280 nan 0.000 0.508 71 Q N 0.511 120.322 119.800 0.018 0.000 2.172 71 Q HA 0.027 4.370 4.340 0.005 0.000 0.200 71 Q C 2.380 178.411 176.000 0.050 0.000 0.964 71 Q CA 1.349 57.161 55.803 0.014 0.000 0.855 71 Q CB -0.173 28.675 28.738 0.184 0.000 0.918 71 Q HN 0.519 nan 8.270 nan 0.000 0.444 72 A N -0.463 122.385 122.820 0.046 0.000 1.865 72 A HA -0.168 4.155 4.320 0.005 0.000 0.217 72 A C 2.231 179.910 177.584 0.158 0.000 1.191 72 A CA 1.712 53.798 52.037 0.083 0.000 0.623 72 A CB -1.139 17.871 19.000 0.017 0.000 0.826 72 A HN 0.304 nan 8.150 nan 0.000 0.444 73 V N -0.341 119.644 119.914 0.118 0.000 2.515 73 V HA -0.177 3.946 4.120 0.005 0.000 0.250 73 V C 2.536 178.765 176.094 0.224 0.000 1.058 73 V CA 1.853 64.280 62.300 0.212 0.000 1.064 73 V CB -0.226 31.712 31.823 0.190 0.000 0.675 73 V HN 0.355 nan 8.190 nan 0.000 0.461 74 V N 0.047 120.007 119.914 0.076 0.000 2.343 74 V HA -0.279 3.844 4.120 0.005 0.000 0.247 74 V C 2.130 178.333 176.094 0.181 0.000 1.051 74 V CA 2.495 64.832 62.300 0.060 0.000 1.036 74 V CB -0.432 31.343 31.823 -0.079 0.000 0.654 74 V HN 0.485 nan 8.190 nan 0.000 0.451 75 I N -1.142 119.575 120.570 0.246 0.000 2.202 75 I HA -0.237 3.936 4.170 0.005 0.000 0.242 75 I C 2.320 178.694 176.117 0.429 0.000 1.091 75 I CA 1.841 63.333 61.300 0.320 0.000 1.368 75 I CB -0.457 37.765 38.000 0.370 0.000 1.058 75 I HN 0.285 nan 8.210 nan 0.000 0.410 76 F N 2.151 122.340 119.950 0.398 0.000 2.161 76 F HA -0.265 4.265 4.527 0.004 0.000 0.300 76 F C 2.221 178.272 175.800 0.418 0.000 1.089 76 F CA 1.741 60.061 58.000 0.533 0.000 1.282 76 F CB -0.223 39.043 39.000 0.443 0.000 1.010 76 F HN 0.075 nan 8.300 nan 0.000 0.485 77 N N 0.381 119.366 118.700 0.476 0.000 2.171 77 N HA -0.143 4.600 4.740 0.005 0.000 0.184 77 N C 1.754 177.354 175.510 0.150 0.000 1.021 77 N CA 0.986 54.211 53.050 0.291 0.000 0.854 77 N CB -0.343 38.267 38.487 0.205 0.000 0.994 77 N HN 0.098 nan 8.380 nan 0.000 0.426 78 K N 0.762 121.236 120.400 0.125 0.000 2.057 78 K HA 0.020 4.342 4.320 0.005 0.000 0.207 78 K C 1.633 178.199 176.600 -0.057 0.000 1.049 78 K CA 0.830 57.139 56.287 0.037 0.000 0.931 78 K CB -0.550 31.979 32.500 0.048 0.000 0.714 78 K HN -0.049 nan 8.250 nan 0.000 0.440 79 V N 1.850 121.716 119.914 -0.079 0.000 2.407 79 V HA -0.246 3.877 4.120 0.005 0.000 0.248 79 V C 2.395 178.304 176.094 -0.309 0.000 1.055 79 V CA 2.102 64.217 62.300 -0.309 0.000 1.049 79 V CB -0.756 30.832 31.823 -0.390 0.000 0.662 79 V HN 0.551 nan 8.190 nan 0.000 0.455 80 N N 0.551 119.240 118.700 -0.017 0.000 2.106 80 N HA -0.248 4.495 4.740 0.005 0.000 0.188 80 N C 2.045 177.563 175.510 0.013 0.000 1.029 80 N CA 1.791 54.955 53.050 0.190 0.000 0.848 80 N CB -0.014 38.699 38.487 0.375 0.000 1.007 80 N HN 0.735 nan 8.380 nan 0.000 0.423 81 E N 0.463 120.653 120.200 -0.016 0.000 2.204 81 E HA -0.138 4.215 4.350 0.005 0.000 0.195 81 E C 1.993 178.528 176.600 -0.108 0.000 0.990 81 E CA 0.739 57.112 56.400 -0.044 0.000 0.821 81 E CB -0.072 29.614 29.700 -0.024 0.000 0.750 81 E HN 0.474 nan 8.360 nan 0.000 0.477 82 I N 0.606 121.067 120.570 -0.181 0.000 2.500 82 I HA -0.161 4.012 4.170 0.005 0.000 0.252 82 I C 2.223 178.170 176.117 -0.282 0.000 1.142 82 I CA 0.631 61.788 61.300 -0.238 0.000 1.451 82 I CB 0.033 37.843 38.000 -0.316 0.000 1.093 82 I HN 0.175 nan 8.210 nan 0.000 0.430 83 I N 0.472 120.833 120.570 -0.348 0.000 2.617 83 I HA -0.213 3.960 4.170 0.005 0.000 0.256 83 I C 1.970 177.963 176.117 -0.206 0.000 1.167 83 I CA 0.972 62.039 61.300 -0.387 0.000 1.469 83 I CB -0.231 37.370 38.000 -0.666 0.000 1.098 83 I HN 0.236 nan 8.210 nan 0.000 0.436 84 N N 0.267 118.892 118.700 -0.123 0.000 2.459 84 N HA -0.081 4.662 4.740 0.005 0.000 0.181 84 N C 0.657 176.125 175.510 -0.070 0.000 1.046 84 N CA 0.851 53.869 53.050 -0.054 0.000 0.904 84 N CB 0.241 38.714 38.487 -0.023 0.000 0.964 84 N HN 0.110 nan 8.380 nan 0.000 0.444 85 S N -0.771 114.867 115.700 -0.102 0.000 2.751 85 S HA 0.238 4.711 4.470 0.005 0.000 0.247 85 S C 0.984 175.514 174.600 -0.117 0.000 1.103 85 S CA -0.463 57.681 58.200 -0.093 0.000 1.090 85 S CB 0.074 63.224 63.200 -0.084 0.000 0.928 85 S HN 0.212 nan 8.310 nan 0.000 0.502 86 M N 1.462 120.979 119.600 -0.139 0.000 2.229 86 M HA -0.091 4.392 4.480 0.005 0.000 0.264 86 M C 1.357 177.585 176.300 -0.119 0.000 1.063 86 M CA 1.302 56.508 55.300 -0.157 0.000 1.114 86 M CB -0.253 32.233 32.600 -0.189 0.000 1.387 86 M HN 0.250 nan 8.290 nan 0.000 0.420 87 D N 0.459 120.803 120.400 -0.094 0.000 2.117 87 D HA -0.127 4.516 4.640 0.005 0.000 0.197 87 D C 0.730 176.990 176.300 -0.067 0.000 0.987 87 D CA 1.094 55.050 54.000 -0.073 0.000 0.829 87 D CB -0.410 40.356 40.800 -0.057 0.000 0.961 87 D HN 0.382 nan 8.370 nan 0.000 0.460 88 N N 1.425 120.085 118.700 -0.067 0.000 2.868 88 N HA -0.006 4.736 4.740 0.005 0.000 0.252 88 N C 0.904 176.372 175.510 -0.069 0.000 1.130 88 N CA -0.228 52.786 53.050 -0.059 0.000 1.026 88 N CB 0.258 38.714 38.487 -0.051 0.000 1.335 88 N HN -0.009 nan 8.380 nan 0.000 0.516 89 Q N 0.796 120.554 119.800 -0.071 0.000 2.541 89 Q HA -0.141 4.202 4.340 0.005 0.000 0.215 89 Q C 0.382 176.341 176.000 -0.068 0.000 0.977 89 Q CA 0.956 56.712 55.803 -0.078 0.000 0.934 89 Q CB 0.178 28.870 28.738 -0.077 0.000 0.988 89 Q HN 0.703 nan 8.270 nan 0.000 0.521 90 E N 1.131 121.297 120.200 -0.057 0.000 2.190 90 E HA -0.080 4.273 4.350 0.005 0.000 0.191 90 E C 1.689 178.260 176.600 -0.049 0.000 0.978 90 E CA 0.354 56.725 56.400 -0.048 0.000 0.839 90 E CB 0.190 29.866 29.700 -0.039 0.000 0.787 90 E HN 0.356 nan 8.360 nan 0.000 0.473 91 E N 0.551 120.720 120.200 -0.053 0.000 2.072 91 E HA -0.165 4.188 4.350 0.005 0.000 0.191 91 E C 1.805 178.368 176.600 -0.062 0.000 0.985 91 E CA 0.800 57.169 56.400 -0.051 0.000 0.801 91 E CB 0.147 29.816 29.700 -0.051 0.000 0.750 91 E HN 0.118 nan 8.360 nan 0.000 0.452 92 I N 1.143 121.665 120.570 -0.080 0.000 2.163 92 I HA -0.287 3.885 4.170 0.005 0.000 0.243 92 I C 2.447 178.510 176.117 -0.090 0.000 1.085 92 I CA 1.278 62.518 61.300 -0.100 0.000 1.347 92 I CB -1.035 36.889 38.000 -0.127 0.000 1.044 92 I HN 0.261 nan 8.210 nan 0.000 0.408 93 I N 0.597 121.119 120.570 -0.079 0.000 2.127 93 I HA -0.343 3.830 4.170 0.005 0.000 0.241 93 I C 2.766 178.850 176.117 -0.056 0.000 1.075 93 I CA 1.526 62.784 61.300 -0.069 0.000 1.334 93 I CB -0.389 37.576 38.000 -0.058 0.000 1.040 93 I HN 0.234 nan 8.210 nan 0.000 0.405 94 K N 0.412 120.784 120.400 -0.047 0.000 2.032 94 K HA -0.247 4.076 4.320 0.005 0.000 0.209 94 K C 2.315 178.896 176.600 -0.032 0.000 1.048 94 K CA 2.162 58.428 56.287 -0.035 0.000 0.927 94 K CB -0.255 32.227 32.500 -0.030 0.000 0.712 94 K HN 0.251 nan 8.250 nan 0.000 0.441 95 S N 0.897 116.574 115.700 -0.040 0.000 2.354 95 S HA -0.120 4.353 4.470 0.005 0.000 0.219 95 S C 2.118 176.697 174.600 -0.035 0.000 1.035 95 S CA 1.366 59.545 58.200 -0.034 0.000 1.037 95 S CB -0.335 62.837 63.200 -0.045 0.000 0.956 95 S HN 0.387 nan 8.310 nan 0.000 0.428 96 L N 0.735 121.920 121.223 -0.064 0.000 2.275 96 L HA -0.003 4.340 4.340 0.005 0.000 0.215 96 L C 2.665 179.496 176.870 -0.065 0.000 1.119 96 L CA 1.021 55.810 54.840 -0.084 0.000 0.790 96 L CB -0.338 41.642 42.059 -0.133 0.000 0.919 96 L HN 0.326 nan 8.230 nan 0.000 0.443 97 K N 0.081 120.454 120.400 -0.046 0.000 2.103 97 K HA -0.203 4.120 4.320 0.005 0.000 0.204 97 K C 1.727 178.326 176.600 -0.002 0.000 1.052 97 K CA 1.583 57.855 56.287 -0.026 0.000 0.945 97 K CB 0.049 32.534 32.500 -0.024 0.000 0.722 97 K HN 0.213 nan 8.250 nan 0.000 0.443 98 D N 0.153 120.554 120.400 0.001 0.000 2.162 98 D HA -0.145 4.497 4.640 0.005 0.000 0.203 98 D C 1.756 178.087 176.300 0.052 0.000 0.967 98 D CA 0.511 54.521 54.000 0.017 0.000 0.840 98 D CB 0.089 40.896 40.800 0.012 0.000 0.972 98 D HN 0.005 nan 8.370 nan 0.000 0.482 99 L N 0.285 121.549 121.223 0.067 0.000 2.131 99 L HA -0.045 4.298 4.340 0.005 0.000 0.210 99 L C 2.230 179.245 176.870 0.242 0.000 1.092 99 L CA 1.705 56.644 54.840 0.165 0.000 0.759 99 L CB -1.097 41.033 42.059 0.120 0.000 0.903 99 L HN 0.133 nan 8.230 nan 0.000 0.435 100 S N -1.265 114.493 115.700 0.096 0.000 2.382 100 S HA -0.274 4.198 4.470 0.005 0.000 0.228 100 S C 2.053 176.794 174.600 0.235 0.000 1.027 100 S CA 1.525 59.806 58.200 0.136 0.000 0.991 100 S CB -0.269 62.973 63.200 0.069 0.000 0.823 100 S HN 0.622 nan 8.310 nan 0.000 0.469 101 Q N 0.849 120.716 119.800 0.111 0.000 2.124 101 Q HA -0.013 4.329 4.340 0.005 0.000 0.202 101 Q C 2.091 178.066 176.000 -0.041 0.000 0.977 101 Q CA 1.726 57.542 55.803 0.023 0.000 0.850 101 Q CB -0.179 28.552 28.738 -0.011 0.000 0.901 101 Q HN 0.593 nan 8.270 nan 0.000 0.429 102 K N -1.253 119.126 120.400 -0.036 0.000 2.002 102 K HA -0.180 4.143 4.320 0.005 0.000 0.209 102 K C 2.053 178.353 176.600 -0.501 0.000 1.048 102 K CA 1.640 57.716 56.287 -0.351 0.000 0.930 102 K CB -0.240 32.126 32.500 -0.223 0.000 0.714 102 K HN 0.349 nan 8.250 nan 0.000 0.438 103 H N 0.399 119.515 119.070 0.077 0.000 2.390 103 H HA -0.099 4.460 4.556 0.005 0.000 0.298 103 H C 1.954 177.421 175.328 0.231 0.000 1.106 103 H CA 1.512 57.822 56.048 0.438 0.000 1.297 103 H CB 0.168 30.313 29.762 0.638 0.000 1.375 103 H HN 0.068 nan 8.280 nan 0.000 0.509 104 K N -0.027 120.460 120.400 0.145 0.000 1.997 104 K HA -0.088 4.235 4.320 0.005 0.000 0.212 104 K C 2.258 178.752 176.600 -0.178 0.000 1.033 104 K CA 1.696 57.862 56.287 -0.201 0.000 0.950 104 K CB -0.304 31.865 32.500 -0.552 0.000 0.751 104 K HN 0.444 nan 8.250 nan 0.000 0.444 105 T N -0.972 113.466 114.554 -0.193 0.000 2.915 105 T HA -0.048 4.305 4.350 0.005 0.000 0.269 105 T C 1.977 176.562 174.700 -0.192 0.000 1.071 105 T CA 1.206 63.203 62.100 -0.171 0.000 1.132 105 T CB -0.109 68.670 68.868 -0.149 0.000 0.878 105 T HN 0.027 nan 8.240 nan 0.000 0.479 106 V N -0.314 119.406 119.914 -0.322 0.000 2.627 106 V HA 0.267 4.389 4.120 0.005 0.000 0.239 106 V C 2.036 177.952 176.094 -0.297 0.000 1.077 106 V CA 0.615 62.664 62.300 -0.418 0.000 1.103 106 V CB -0.524 30.844 31.823 -0.759 0.000 0.802 106 V HN 0.464 nan 8.190 nan 0.000 0.482 107 F N -0.049 119.869 119.950 -0.054 0.000 2.743 107 F HA 0.209 4.738 4.527 0.004 0.000 0.297 107 F C 1.051 176.829 175.800 -0.035 0.000 1.131 107 F CA -0.169 57.786 58.000 -0.076 0.000 1.426 107 F CB 0.099 38.998 39.000 -0.167 0.000 1.116 107 F HN -0.034 nan 8.300 nan 0.000 0.583 108 K N 0.776 121.236 120.400 0.099 0.000 3.077 108 K HA -0.160 4.163 4.320 0.005 0.000 0.264 108 K C -0.501 176.185 176.600 0.143 0.000 1.008 108 K CA 0.141 56.475 56.287 0.079 0.000 0.740 108 K CB -2.385 30.141 32.500 0.043 0.000 1.273 108 K HN 0.135 nan 8.250 nan 0.000 0.477 109 V N 0.544 120.609 119.914 0.251 0.000 2.785 109 V HA 0.149 4.272 4.120 0.005 0.000 0.300 109 V C 0.822 177.107 176.094 0.318 0.000 1.062 109 V CA -0.670 61.801 62.300 0.285 0.000 1.029 109 V CB 1.581 33.641 31.823 0.395 0.000 1.024 109 V HN 0.181 nan 8.190 nan 0.000 0.477 110 D N 1.681 122.207 120.400 0.210 0.000 2.295 110 D HA 0.153 4.796 4.640 0.005 0.000 0.248 110 D C 1.285 177.438 176.300 -0.246 0.000 1.154 110 D CA 0.203 54.222 54.000 0.032 0.000 0.857 110 D CB 1.610 42.319 40.800 -0.152 0.000 1.117 110 D HN 0.628 nan 8.370 nan 0.000 0.468 111 S N 3.725 119.269 115.700 -0.259 0.000 2.465 111 S HA -0.152 4.320 4.470 0.005 0.000 0.241 111 S C 1.784 176.081 174.600 -0.506 0.000 1.000 111 S CA 0.416 58.267 58.200 -0.581 0.000 0.964 111 S CB -0.211 62.546 63.200 -0.740 0.000 0.763 111 S HN 0.617 nan 8.310 nan 0.000 0.512 112 I N -0.640 119.622 120.570 -0.513 0.000 3.291 112 I HA 0.039 4.211 4.170 0.005 0.000 0.279 112 I C 1.570 177.397 176.117 -0.484 0.000 1.294 112 I CA 0.401 61.405 61.300 -0.492 0.000 1.428 112 I CB -1.069 36.585 38.000 -0.577 0.000 1.070 112 I HN 0.439 nan 8.210 nan 0.000 0.478 113 W N 0.319 121.359 121.300 -0.435 0.000 2.576 113 W HA -0.003 4.660 4.660 0.005 0.000 0.275 113 W C 2.300 178.594 176.519 -0.374 0.000 1.241 113 W CA -0.122 57.004 57.345 -0.365 0.000 1.328 113 W CB -0.361 28.924 29.460 -0.291 0.000 1.092 113 W HN -0.065 nan 8.180 nan 0.000 0.586 114 F N 1.125 121.127 119.950 0.087 0.000 2.065 114 F HA -0.289 4.241 4.527 0.005 0.000 0.298 114 F C 2.467 178.242 175.800 -0.042 0.000 1.112 114 F CA 1.612 59.598 58.000 -0.023 0.000 1.212 114 F CB -0.876 38.079 39.000 -0.075 0.000 0.975 114 F HN -0.258 nan 8.300 nan 0.000 0.476 115 K N 0.433 120.912 120.400 0.131 0.000 2.074 115 K HA -0.220 4.103 4.320 0.005 0.000 0.209 115 K C 1.983 178.599 176.600 0.027 0.000 1.048 115 K CA 1.736 58.062 56.287 0.064 0.000 0.926 115 K CB -0.045 32.475 32.500 0.034 0.000 0.713 115 K HN 0.101 nan 8.250 nan 0.000 0.444 116 E N 0.826 121.028 120.200 0.002 0.000 2.072 116 E HA -0.199 4.154 4.350 0.005 0.000 0.191 116 E C 2.052 178.665 176.600 0.021 0.000 0.985 116 E CA 0.940 57.338 56.400 -0.003 0.000 0.801 116 E CB -0.351 29.181 29.700 -0.280 0.000 0.750 116 E HN 0.409 nan 8.360 nan 0.000 0.452 117 L N 0.719 121.806 121.223 -0.227 0.000 2.093 117 L HA -0.120 4.222 4.340 0.005 0.000 0.208 117 L C 2.242 179.055 176.870 -0.095 0.000 1.085 117 L CA 1.005 55.608 54.840 -0.395 0.000 0.755 117 L CB -0.064 41.573 42.059 -0.704 0.000 0.904 117 L HN -0.002 nan 8.230 nan 0.000 0.435 118 S N -0.677 114.967 115.700 -0.094 0.000 2.382 118 S HA -0.157 4.316 4.470 0.005 0.000 0.228 118 S C 2.028 176.462 174.600 -0.277 0.000 1.027 118 S CA 1.437 59.468 58.200 -0.281 0.000 0.991 118 S CB -0.066 63.059 63.200 -0.124 0.000 0.823 118 S HN 0.508 nan 8.310 nan 0.000 0.469 119 S N 1.438 117.097 115.700 -0.068 0.000 2.368 119 S HA 0.032 4.504 4.470 0.005 0.000 0.225 119 S C 1.745 176.366 174.600 0.035 0.000 1.030 119 S CA 0.987 59.189 58.200 0.003 0.000 0.999 119 S CB -0.310 62.948 63.200 0.096 0.000 0.844 119 S HN 0.437 nan 8.310 nan 0.000 0.459 120 I N 0.130 120.754 120.570 0.091 0.000 2.439 120 I HA -0.111 4.061 4.170 0.005 0.000 0.251 120 I C 2.039 178.205 176.117 0.081 0.000 1.139 120 I CA 0.782 62.152 61.300 0.118 0.000 1.438 120 I CB -0.257 37.862 38.000 0.199 0.000 1.085 120 I HN 0.183 nan 8.210 nan 0.000 0.427 121 F N 1.449 121.321 119.950 -0.131 0.000 2.046 121 F HA -0.230 4.299 4.527 0.004 0.000 0.297 121 F C 2.409 178.114 175.800 -0.159 0.000 1.123 121 F CA 1.735 59.645 58.000 -0.149 0.000 1.199 121 F CB -0.551 38.218 39.000 -0.384 0.000 0.972 121 F HN -0.229 nan 8.300 nan 0.000 0.474 122 V N 0.285 120.221 119.914 0.036 0.000 2.255 122 V HA -0.352 3.771 4.120 0.005 0.000 0.247 122 V C 2.541 178.653 176.094 0.029 0.000 1.051 122 V CA 2.226 64.538 62.300 0.019 0.000 1.018 122 V CB -1.359 30.445 31.823 -0.032 0.000 0.641 122 V HN 0.522 nan 8.190 nan 0.000 0.445 123 S N -0.284 115.437 115.700 0.035 0.000 2.370 123 S HA -0.260 4.212 4.470 0.005 0.000 0.226 123 S C 1.942 176.571 174.600 0.049 0.000 1.033 123 S CA 2.027 60.252 58.200 0.042 0.000 1.011 123 S CB -1.030 62.201 63.200 0.053 0.000 0.852 123 S HN 0.604 nan 8.310 nan 0.000 0.457 124 T N 3.429 118.018 114.554 0.058 0.000 2.746 124 T HA 0.034 4.387 4.350 0.005 0.000 0.267 124 T C 1.783 176.564 174.700 0.134 0.000 1.039 124 T CA 1.571 63.723 62.100 0.088 0.000 1.142 124 T CB -0.622 68.292 68.868 0.076 0.000 0.866 124 T HN 0.758 nan 8.240 nan 0.000 0.444 125 I N -1.242 119.359 120.570 0.051 0.000 3.684 125 I HA 0.224 4.397 4.170 0.005 0.000 0.304 125 I C 0.259 176.328 176.117 -0.079 0.000 1.278 125 I CA 0.323 61.585 61.300 -0.063 0.000 1.272 125 I CB -0.184 37.728 38.000 -0.146 0.000 1.029 125 I HN 0.029 nan 8.210 nan 0.000 0.458 126 D N 2.213 122.595 120.400 -0.029 0.000 2.870 126 D HA -0.129 4.514 4.640 0.005 0.000 0.228 126 D C 0.767 177.025 176.300 -0.069 0.000 1.147 126 D CA 0.922 54.908 54.000 -0.023 0.000 0.757 126 D CB -0.771 40.033 40.800 0.007 0.000 1.091 126 D HN 0.686 nan 8.370 nan 0.000 0.429 127 G N -0.384 108.314 108.800 -0.170 0.000 2.483 127 G HA2 0.492 4.455 3.960 0.005 0.000 0.248 127 G HA3 0.492 4.455 3.960 0.005 0.000 0.248 127 G C 0.863 175.824 174.900 0.101 0.000 1.248 127 G CA 0.182 45.167 45.100 -0.191 0.000 0.838 127 G HN 0.212 nan 8.290 nan 0.000 0.566 128 G N -0.064 108.874 108.800 0.230 0.000 2.714 128 G HA2 0.464 4.427 3.960 0.005 0.000 0.197 128 G HA3 0.464 4.427 3.960 0.005 0.000 0.197 128 G C 1.539 176.548 174.900 0.181 0.000 1.449 128 G CA 0.602 45.805 45.100 0.172 0.000 1.065 128 G HN 1.008 nan 8.290 nan 0.000 0.575 129 A N -0.826 122.068 122.820 0.123 0.000 1.972 129 A HA 0.011 4.334 4.320 0.005 0.000 0.219 129 A C 2.152 179.786 177.584 0.084 0.000 1.169 129 A CA 2.269 54.360 52.037 0.090 0.000 0.635 129 A CB -0.490 18.544 19.000 0.055 0.000 0.810 129 A HN 0.534 nan 8.150 nan 0.000 0.446 130 E N -0.517 119.735 120.200 0.087 0.000 2.038 130 E HA -0.155 4.198 4.350 0.005 0.000 0.195 130 E C 1.482 178.042 176.600 -0.067 0.000 1.000 130 E CA 1.531 57.920 56.400 -0.018 0.000 0.803 130 E CB -0.476 29.190 29.700 -0.056 0.000 0.750 130 E HN 0.686 nan 8.360 nan 0.000 0.448 131 F N 0.987 120.955 119.950 0.030 0.000 2.407 131 F HA -0.039 4.491 4.527 0.004 0.000 0.299 131 F C 2.032 177.928 175.800 0.160 0.000 1.097 131 F CA 0.912 58.959 58.000 0.078 0.000 1.422 131 F CB 0.016 39.104 39.000 0.146 0.000 1.067 131 F HN 0.045 nan 8.300 nan 0.000 0.539 132 E N -0.055 120.300 120.200 0.258 0.000 2.152 132 E HA -0.207 4.146 4.350 0.005 0.000 0.192 132 E C 2.022 178.689 176.600 0.112 0.000 0.983 132 E CA 0.796 57.307 56.400 0.184 0.000 0.818 132 E CB -0.034 29.739 29.700 0.120 0.000 0.758 132 E HN 0.286 nan 8.360 nan 0.000 0.467 133 K N 1.091 121.515 120.400 0.040 0.000 2.062 133 K HA -0.059 4.263 4.320 0.005 0.000 0.205 133 K C 2.122 178.673 176.600 -0.081 0.000 1.051 133 K CA 0.454 56.725 56.287 -0.025 0.000 0.941 133 K CB -0.037 32.429 32.500 -0.056 0.000 0.719 133 K HN 0.043 nan 8.250 nan 0.000 0.440 134 L N 0.168 121.304 121.223 -0.146 0.000 1.989 134 L HA -0.184 4.159 4.340 0.005 0.000 0.211 134 L C 1.872 178.555 176.870 -0.312 0.000 1.071 134 L CA 1.845 56.500 54.840 -0.309 0.000 0.749 134 L CB -0.337 41.424 42.059 -0.497 0.000 0.890 134 L HN 0.263 nan 8.230 nan 0.000 0.431 135 F N -0.524 119.333 119.950 -0.156 0.000 2.451 135 F HA -0.132 4.398 4.527 0.004 0.000 0.299 135 F C 2.639 178.375 175.800 -0.108 0.000 1.101 135 F CA 0.878 58.791 58.000 -0.145 0.000 1.436 135 F CB -0.135 38.800 39.000 -0.108 0.000 1.074 135 F HN 0.072 nan 8.300 nan 0.000 0.553 136 S N 0.159 115.892 115.700 0.056 0.000 2.387 136 S HA -0.074 4.399 4.470 0.005 0.000 0.226 136 S C 2.101 176.675 174.600 -0.044 0.000 1.026 136 S CA 0.807 59.016 58.200 0.015 0.000 0.972 136 S CB -0.222 62.981 63.200 0.004 0.000 0.814 136 S HN 0.283 nan 8.310 nan 0.000 0.477 137 I N 1.074 121.588 120.570 -0.093 0.000 2.315 137 I HA -0.133 4.040 4.170 0.005 0.000 0.248 137 I C 1.895 177.919 176.117 -0.154 0.000 1.117 137 I CA 1.009 62.233 61.300 -0.127 0.000 1.404 137 I CB -0.226 37.676 38.000 -0.163 0.000 1.071 137 I HN 0.257 nan 8.210 nan 0.000 0.419 138 I N -0.134 120.320 120.570 -0.194 0.000 2.202 138 I HA -0.326 3.847 4.170 0.005 0.000 0.242 138 I C 2.597 178.603 176.117 -0.185 0.000 1.091 138 I CA 1.233 62.396 61.300 -0.227 0.000 1.368 138 I CB -0.354 37.454 38.000 -0.320 0.000 1.058 138 I HN 0.329 nan 8.210 nan 0.000 0.410 139 C N 0.591 119.834 119.300 -0.094 0.000 2.440 139 C HA -0.100 4.362 4.460 0.005 0.000 0.278 139 C C 2.737 177.665 174.990 -0.104 0.000 1.295 139 C CA 0.431 59.401 59.018 -0.079 0.000 1.738 139 C CB -0.759 27.004 27.740 0.038 0.000 1.987 139 C HN 0.426 nan 8.230 nan 0.000 0.492 140 I N 0.145 120.667 120.570 -0.081 0.000 2.226 140 I HA -0.193 3.980 4.170 0.005 0.000 0.245 140 I C 2.291 178.352 176.117 -0.095 0.000 1.100 140 I CA 1.253 62.511 61.300 -0.071 0.000 1.374 140 I CB -0.277 37.689 38.000 -0.057 0.000 1.057 140 I HN 0.225 nan 8.210 nan 0.000 0.413 141 L N -0.062 121.087 121.223 -0.123 0.000 2.093 141 L HA -0.130 4.213 4.340 0.005 0.000 0.208 141 L C 2.225 178.994 176.870 -0.168 0.000 1.085 141 L CA 1.658 56.424 54.840 -0.124 0.000 0.755 141 L CB -0.835 41.145 42.059 -0.132 0.000 0.904 141 L HN 0.219 nan 8.230 nan 0.000 0.435 142 L N -1.099 119.946 121.223 -0.297 0.000 2.362 142 L HA -0.135 4.208 4.340 0.005 0.000 0.219 142 L C 1.817 178.457 176.870 -0.384 0.000 1.134 142 L CA 0.721 55.251 54.840 -0.517 0.000 0.807 142 L CB -0.178 41.229 42.059 -1.087 0.000 0.927 142 L HN 0.232 nan 8.230 nan 0.000 0.447 143 R N -1.219 119.152 120.500 -0.214 0.000 2.468 143 R HA 0.055 4.397 4.340 0.005 0.000 0.280 143 R C 2.065 178.386 176.300 0.035 0.000 0.963 143 R CA 0.458 56.467 56.100 -0.152 0.000 1.083 143 R CB 0.347 30.570 30.300 -0.129 0.000 1.200 143 R HN 0.299 nan 8.270 nan 0.000 0.541 144 S N -0.147 115.580 115.700 0.045 0.000 2.436 144 S HA -0.023 4.450 4.470 0.005 0.000 0.228 144 S C 2.004 176.678 174.600 0.124 0.000 1.014 144 S CA 0.714 58.952 58.200 0.064 0.000 0.950 144 S CB 0.255 63.461 63.200 0.010 0.000 0.784 144 S HN 0.286 nan 8.310 nan 0.000 0.504 145 A N -0.010 122.936 122.820 0.210 0.000 2.119 145 A HA 0.312 4.635 4.320 0.005 0.000 0.216 145 A C 0.547 178.221 177.584 0.149 0.000 1.152 145 A CA 0.171 52.296 52.037 0.148 0.000 0.708 145 A CB -0.473 18.591 19.000 0.106 0.000 0.805 145 A HN 0.527 nan 8.150 nan 0.000 0.460 146 Y N 0.000 120.320 120.300 0.034 0.000 2.660 146 Y HA 0.000 4.553 4.550 0.004 0.000 0.201 146 Y CA 0.000 58.121 58.100 0.036 0.000 1.940 146 Y CB 0.000 38.495 38.460 0.059 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758