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 1g5c_1_C DATA FIRST_RESID 2 DATA SEQUENCE IIKDILRENQ DFRFRDLSDL KHSPKLCIIT CMDSRLIDLL ERALGIGRGD DATA SEQUENCE AKVIKNAGNI VDDGVIRSAA VAIYALGDNE IIIVGHTDCG MARLDEDLIV DATA SEQUENCE SRMRELGVEE EVIENFSIDV LNPVGDEEEN VIEGVKRLKS SPLIPESIGV DATA SEQUENCE HGLIIDINTG RLKPLYLDE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.112 176.117 -0.008 0.000 1.063 2 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 2 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 3 I N 1.838 122.404 120.570 -0.007 0.000 2.194 3 I HA -0.290 3.881 4.170 0.001 0.000 0.246 3 I C 2.149 178.263 176.117 -0.005 0.000 1.093 3 I CA 1.907 63.203 61.300 -0.007 0.000 1.355 3 I CB -0.255 37.742 38.000 -0.006 0.000 1.046 3 I HN 0.082 nan 8.210 nan 0.000 0.413 4 K N 0.600 120.999 120.400 -0.002 0.000 2.063 4 K HA -0.196 4.124 4.320 0.001 0.000 0.208 4 K C 1.865 178.465 176.600 0.001 0.000 1.048 4 K CA 1.854 58.141 56.287 0.001 0.000 0.928 4 K CB -0.902 31.599 32.500 0.002 0.000 0.713 4 K HN 0.467 nan 8.250 nan 0.000 0.442 5 D N 0.664 121.064 120.400 -0.001 0.000 2.144 5 D HA -0.074 4.567 4.640 0.001 0.000 0.200 5 D C 2.104 178.403 176.300 -0.003 0.000 0.978 5 D CA 0.680 54.680 54.000 -0.000 0.000 0.833 5 D CB -0.173 40.625 40.800 -0.002 0.000 0.961 5 D HN 0.180 nan 8.370 nan 0.000 0.470 6 I N 0.728 121.292 120.570 -0.009 0.000 2.179 6 I HA -0.243 3.928 4.170 0.001 0.000 0.242 6 I C 2.401 178.512 176.117 -0.009 0.000 1.088 6 I CA 0.772 62.061 61.300 -0.018 0.000 1.357 6 I CB -0.132 37.853 38.000 -0.026 0.000 1.051 6 I HN -0.026 nan 8.210 nan 0.000 0.409 7 L N -0.097 121.125 121.223 -0.001 0.000 2.093 7 L HA -0.192 4.149 4.340 0.001 0.000 0.208 7 L C 2.745 179.627 176.870 0.019 0.000 1.085 7 L CA 1.122 55.968 54.840 0.009 0.000 0.755 7 L CB -0.584 41.480 42.059 0.009 0.000 0.904 7 L HN 0.198 nan 8.230 nan 0.000 0.435 8 R N 0.411 120.921 120.500 0.016 0.000 2.070 8 R HA -0.187 4.153 4.340 0.001 0.000 0.233 8 R C 2.226 178.544 176.300 0.031 0.000 1.137 8 R CA 1.802 57.915 56.100 0.021 0.000 0.945 8 R CB -0.105 30.204 30.300 0.015 0.000 0.845 8 R HN 0.387 nan 8.270 nan 0.000 0.430 9 E N -0.117 120.099 120.200 0.027 0.000 2.110 9 E HA -0.200 4.151 4.350 0.001 0.000 0.193 9 E C 1.786 178.429 176.600 0.072 0.000 0.988 9 E CA 0.872 57.296 56.400 0.040 0.000 0.804 9 E CB -0.222 29.489 29.700 0.019 0.000 0.745 9 E HN 0.398 nan 8.360 nan 0.000 0.458 10 N N 1.421 120.155 118.700 0.057 0.000 2.223 10 N HA -0.221 4.520 4.740 0.001 0.000 0.185 10 N C 2.000 177.600 175.510 0.149 0.000 1.016 10 N CA 1.198 54.309 53.050 0.102 0.000 0.863 10 N CB 0.098 38.613 38.487 0.047 0.000 0.983 10 N HN 0.329 nan 8.380 nan 0.000 0.429 11 Q N -0.210 119.646 119.800 0.094 0.000 2.181 11 Q HA -0.125 4.215 4.340 0.001 0.000 0.205 11 Q C 0.303 176.354 176.000 0.085 0.000 0.980 11 Q CA 1.476 57.327 55.803 0.080 0.000 0.862 11 Q CB -0.073 28.695 28.738 0.051 0.000 0.905 11 Q HN 0.263 nan 8.270 nan 0.000 0.429 12 D N -0.143 120.316 120.400 0.099 0.000 2.349 12 D HA 0.052 4.693 4.640 0.001 0.000 0.214 12 D C -0.432 175.937 176.300 0.116 0.000 1.063 12 D CA -0.117 53.933 54.000 0.083 0.000 0.847 12 D CB -0.021 40.820 40.800 0.068 0.000 0.933 12 D HN 0.175 nan 8.370 nan 0.000 0.513 13 F N 2.863 122.827 119.950 0.023 0.000 2.504 13 F HA 0.210 4.737 4.527 0.001 0.000 0.369 13 F C 0.213 176.045 175.800 0.052 0.000 1.082 13 F CA -0.273 57.745 58.000 0.030 0.000 1.216 13 F CB 0.420 39.433 39.000 0.022 0.000 1.108 13 F HN -0.390 nan 8.300 nan 0.000 0.554 14 R N 7.886 127.913 120.500 -0.788 0.000 2.435 14 R HA 0.175 4.515 4.340 0.001 0.000 0.308 14 R C -1.294 174.595 176.300 -0.685 0.000 0.975 14 R CA -0.592 55.138 56.100 -0.618 0.000 0.867 14 R CB 1.121 31.272 30.300 -0.248 0.000 1.171 14 R HN 0.859 nan 8.270 nan 0.000 0.470 15 F N 5.026 124.506 119.950 -0.782 0.000 2.499 15 F HA 0.225 4.753 4.527 0.001 0.000 0.353 15 F C 0.989 176.670 175.800 -0.197 0.000 1.196 15 F CA -0.329 57.433 58.000 -0.397 0.000 1.244 15 F CB 0.345 39.249 39.000 -0.161 0.000 1.577 15 F HN 0.384 nan 8.300 nan 0.000 0.614 16 R N 1.559 122.022 120.500 -0.062 0.000 2.066 16 R HA 0.028 4.368 4.340 0.001 0.000 0.224 16 R C -0.217 175.959 176.300 -0.207 0.000 1.122 16 R CA 1.280 57.289 56.100 -0.152 0.000 0.974 16 R CB 0.005 30.257 30.300 -0.081 0.000 0.871 16 R HN 0.635 nan 8.270 nan 0.000 0.435 17 D N -2.378 117.995 120.400 -0.045 0.000 2.946 17 D HA 0.012 4.653 4.640 0.001 0.000 0.337 17 D C 0.592 177.025 176.300 0.221 0.000 1.332 17 D CA -0.710 53.283 54.000 -0.012 0.000 0.935 17 D CB 0.049 40.835 40.800 -0.023 0.000 1.440 17 D HN -0.150 nan 8.370 nan 0.000 0.540 18 L N 0.013 121.338 121.223 0.171 0.000 2.349 18 L HA -0.083 4.257 4.340 0.001 0.000 0.220 18 L C 1.896 178.843 176.870 0.129 0.000 1.130 18 L CA 1.176 56.127 54.840 0.185 0.000 0.791 18 L CB -0.572 41.556 42.059 0.115 0.000 0.918 18 L HN 0.305 nan 8.230 nan 0.000 0.444 19 S N -0.575 115.185 115.700 0.100 0.000 2.474 19 S HA -0.126 4.345 4.470 0.001 0.000 0.235 19 S C 1.257 175.903 174.600 0.076 0.000 0.997 19 S CA 0.842 59.082 58.200 0.066 0.000 0.949 19 S CB -0.162 63.065 63.200 0.045 0.000 0.766 19 S HN 0.464 nan 8.310 nan 0.000 0.517 20 D N 0.668 121.146 120.400 0.129 0.000 2.340 20 D HA 0.175 4.816 4.640 0.001 0.000 0.220 20 D C 0.302 176.654 176.300 0.087 0.000 1.039 20 D CA 0.289 54.370 54.000 0.135 0.000 0.866 20 D CB 0.283 41.203 40.800 0.200 0.000 0.913 20 D HN 0.345 nan 8.370 nan 0.000 0.523 21 L N 0.346 121.590 121.223 0.036 0.000 2.332 21 L HA 0.307 4.648 4.340 0.001 0.000 0.269 21 L C 1.584 178.392 176.870 -0.103 0.000 1.016 21 L CA -0.607 54.198 54.840 -0.058 0.000 0.809 21 L CB 2.044 44.071 42.059 -0.053 0.000 1.280 21 L HN -0.341 nan 8.230 nan 0.000 0.447 22 K N -0.397 119.851 120.400 -0.253 0.000 2.211 22 K HA 0.017 4.337 4.320 0.001 0.000 0.201 22 K C 1.333 177.664 176.600 -0.449 0.000 1.052 22 K CA 0.631 56.672 56.287 -0.409 0.000 0.973 22 K CB 0.308 32.424 32.500 -0.640 0.000 0.766 22 K HN 0.601 nan 8.250 nan 0.000 0.466 23 H N -0.552 118.521 119.070 0.005 0.000 2.586 23 H HA 0.242 4.798 4.556 0.001 0.000 0.273 23 H C 0.187 175.526 175.328 0.018 0.000 0.997 23 H CA -0.103 55.950 56.048 0.008 0.000 1.177 23 H CB 0.631 30.393 29.762 0.000 0.000 1.471 23 H HN -0.032 nan 8.280 nan 0.000 0.538 24 S N 2.311 118.060 115.700 0.082 0.000 2.617 24 S HA 0.265 4.736 4.470 0.001 0.000 0.269 24 S C -2.159 172.478 174.600 0.062 0.000 1.292 24 S CA -0.987 57.260 58.200 0.079 0.000 1.010 24 S CB 1.321 64.571 63.200 0.083 0.000 0.944 24 S HN 0.095 nan 8.310 nan 0.000 0.536 25 P HA 0.215 nan 4.420 nan 0.000 0.271 25 P C -0.960 176.366 177.300 0.043 0.000 1.218 25 P CA -0.333 62.796 63.100 0.049 0.000 0.780 25 P CB 0.378 32.106 31.700 0.046 0.000 0.901 26 K N 3.101 123.522 120.400 0.035 0.000 2.478 26 K HA 0.387 4.708 4.320 0.001 0.000 0.236 26 K C -0.602 176.011 176.600 0.021 0.000 1.021 26 K CA -0.272 56.030 56.287 0.025 0.000 1.010 26 K CB 0.784 33.292 32.500 0.015 0.000 1.331 26 K HN 0.495 nan 8.250 nan 0.000 0.470 27 L N 1.664 122.902 121.223 0.025 0.000 2.325 27 L HA 0.443 4.784 4.340 0.001 0.000 0.278 27 L C -0.659 176.220 176.870 0.016 0.000 1.023 27 L CA -0.816 54.040 54.840 0.027 0.000 0.811 27 L CB 1.726 43.806 42.059 0.035 0.000 1.249 27 L HN 0.637 nan 8.230 nan 0.000 0.431 28 C N 5.967 125.276 119.300 0.015 0.000 2.396 28 C HA 0.578 5.039 4.460 0.001 0.000 0.321 28 C C -0.438 174.563 174.990 0.018 0.000 1.233 28 C CA -0.722 58.300 59.018 0.006 0.000 1.440 28 C CB 0.525 28.259 27.740 -0.011 0.000 2.110 28 C HN 0.571 nan 8.230 nan 0.000 0.473 29 I N 6.925 127.506 120.570 0.018 0.000 2.354 29 I HA 0.449 4.620 4.170 0.001 0.000 0.292 29 I C -0.066 176.063 176.117 0.020 0.000 0.989 29 I CA -0.516 60.799 61.300 0.025 0.000 1.188 29 I CB 1.486 39.500 38.000 0.023 0.000 1.342 29 I HN 0.599 nan 8.210 nan 0.000 0.457 30 I N 5.314 125.900 120.570 0.026 0.000 2.382 30 I HA 0.389 4.560 4.170 0.001 0.000 0.286 30 I C 0.310 176.447 176.117 0.034 0.000 1.002 30 I CA 0.040 61.354 61.300 0.023 0.000 1.135 30 I CB 1.962 39.973 38.000 0.018 0.000 1.288 30 I HN 0.592 nan 8.210 nan 0.000 0.448 31 T N 4.405 118.980 114.554 0.034 0.000 2.618 31 T HA 0.360 4.710 4.350 0.001 0.000 0.293 31 T C -1.097 173.636 174.700 0.055 0.000 1.093 31 T CA -0.310 61.820 62.100 0.050 0.000 1.061 31 T CB 1.517 70.410 68.868 0.041 0.000 1.498 31 T HN 0.602 nan 8.240 nan 0.000 0.494 32 C N 2.311 121.659 119.300 0.080 0.000 2.382 32 C HA 0.598 5.059 4.460 0.001 0.000 0.363 32 C C 2.338 177.340 174.990 0.020 0.000 1.213 32 C CA -0.515 58.553 59.018 0.083 0.000 2.363 32 C CB -0.254 27.613 27.740 0.212 0.000 2.397 32 C HN 0.933 nan 8.230 nan 0.000 0.573 33 M N 1.595 121.210 119.600 0.026 0.000 2.659 33 M HA 0.134 4.614 4.480 0.001 0.000 0.243 33 M C 0.513 176.802 176.300 -0.019 0.000 1.111 33 M CA 0.624 55.927 55.300 0.005 0.000 1.070 33 M CB -0.624 31.988 32.600 0.020 0.000 1.525 33 M HN 0.620 nan 8.290 nan 0.000 0.517 34 D N 2.804 123.175 120.400 -0.048 0.000 2.533 34 D HA -0.065 4.575 4.640 0.001 0.000 0.236 34 D C 1.003 177.241 176.300 -0.104 0.000 1.137 34 D CA 0.709 54.650 54.000 -0.098 0.000 0.867 34 D CB 1.141 41.767 40.800 -0.290 0.000 1.170 34 D HN 0.497 nan 8.370 nan 0.000 0.474 35 S N 4.070 119.732 115.700 -0.063 0.000 2.474 35 S HA -0.140 4.331 4.470 0.001 0.000 0.235 35 S C 1.537 176.100 174.600 -0.062 0.000 0.997 35 S CA 0.558 58.728 58.200 -0.050 0.000 0.949 35 S CB 0.035 63.219 63.200 -0.027 0.000 0.766 35 S HN 0.533 nan 8.310 nan 0.000 0.517 36 R N 0.318 120.765 120.500 -0.088 0.000 2.276 36 R HA 0.310 4.651 4.340 0.001 0.000 0.203 36 R C 1.690 177.933 176.300 -0.095 0.000 1.017 36 R CA 0.561 56.613 56.100 -0.081 0.000 1.010 36 R CB -0.340 29.915 30.300 -0.075 0.000 0.900 36 R HN 0.429 nan 8.270 nan 0.000 0.469 37 L N 0.599 121.745 121.223 -0.128 0.000 2.341 37 L HA 0.109 4.450 4.340 0.001 0.000 0.214 37 L C 0.773 177.607 176.870 -0.060 0.000 1.115 37 L CA 0.063 54.840 54.840 -0.106 0.000 0.820 37 L CB 0.028 42.004 42.059 -0.139 0.000 0.944 37 L HN 0.093 nan 8.230 nan 0.000 0.452 38 I N 1.194 121.733 120.570 -0.052 0.000 2.752 38 I HA -0.174 3.997 4.170 0.001 0.000 0.289 38 I C 1.147 177.248 176.117 -0.027 0.000 1.197 38 I CA 0.543 61.823 61.300 -0.034 0.000 1.432 38 I CB 0.384 38.366 38.000 -0.029 0.000 1.359 38 I HN 0.286 nan 8.210 nan 0.000 0.571 39 D N 2.759 123.147 120.400 -0.021 0.000 3.671 39 D HA -0.270 4.371 4.640 0.001 0.000 0.204 39 D C 1.228 177.519 176.300 -0.015 0.000 1.267 39 D CA 2.031 56.022 54.000 -0.016 0.000 2.305 39 D CB -0.680 40.111 40.800 -0.015 0.000 1.237 39 D HN 0.483 nan 8.370 nan 0.000 0.443 40 L N 1.252 122.464 121.223 -0.018 0.000 2.012 40 L HA -0.037 4.304 4.340 0.001 0.000 0.210 40 L C 2.634 179.497 176.870 -0.012 0.000 1.073 40 L CA 2.551 57.382 54.840 -0.015 0.000 0.748 40 L CB -0.869 41.179 42.059 -0.019 0.000 0.891 40 L HN 0.464 nan 8.230 nan 0.000 0.431 41 L N -0.469 120.744 121.223 -0.016 0.000 2.046 41 L HA -0.189 4.152 4.340 0.001 0.000 0.208 41 L C 2.345 179.213 176.870 -0.004 0.000 1.077 41 L CA 1.720 56.554 54.840 -0.009 0.000 0.747 41 L CB -0.761 41.290 42.059 -0.013 0.000 0.896 41 L HN 0.311 nan 8.230 nan 0.000 0.432 42 E N -0.387 119.809 120.200 -0.006 0.000 2.038 42 E HA -0.223 4.128 4.350 0.001 0.000 0.195 42 E C 2.317 178.916 176.600 -0.002 0.000 1.000 42 E CA 1.411 57.809 56.400 -0.003 0.000 0.803 42 E CB -0.220 29.477 29.700 -0.006 0.000 0.750 42 E HN 0.258 nan 8.360 nan 0.000 0.448 43 R N 0.008 120.506 120.500 -0.003 0.000 2.115 43 R HA 0.066 4.407 4.340 0.001 0.000 0.230 43 R C 1.976 178.276 176.300 -0.001 0.000 1.111 43 R CA 1.201 57.300 56.100 -0.002 0.000 0.976 43 R CB -0.507 29.791 30.300 -0.003 0.000 0.870 43 R HN 0.222 nan 8.270 nan 0.000 0.445 44 A N -0.270 122.549 122.820 -0.000 0.000 2.016 44 A HA 0.025 4.346 4.320 0.001 0.000 0.217 44 A C 1.726 179.312 177.584 0.002 0.000 1.162 44 A CA 0.833 52.871 52.037 0.002 0.000 0.662 44 A CB -0.143 18.859 19.000 0.003 0.000 0.812 44 A HN 0.232 nan 8.150 nan 0.000 0.450 45 L N -1.462 119.763 121.223 0.003 0.000 2.585 45 L HA 0.245 4.586 4.340 0.001 0.000 0.226 45 L C 1.492 178.364 176.870 0.004 0.000 1.113 45 L CA 0.473 55.316 54.840 0.004 0.000 0.876 45 L CB 0.043 42.106 42.059 0.008 0.000 1.072 45 L HN 0.513 nan 8.230 nan 0.000 0.468 46 G N 1.479 110.281 108.800 0.003 0.000 2.198 46 G HA2 -0.279 3.682 3.960 0.001 0.000 0.257 46 G HA3 -0.279 3.682 3.960 0.001 0.000 0.257 46 G C 0.044 174.948 174.900 0.007 0.000 1.042 46 G CA 0.039 45.142 45.100 0.004 0.000 0.791 46 G HN 0.290 nan 8.290 nan 0.000 0.502 47 I N 0.113 120.686 120.570 0.006 0.000 2.498 47 I HA 0.705 4.875 4.170 0.001 0.000 0.301 47 I C 1.005 177.124 176.117 0.003 0.000 0.984 47 I CA -0.055 61.249 61.300 0.007 0.000 1.204 47 I CB 1.865 39.869 38.000 0.007 0.000 1.362 47 I HN 0.220 nan 8.210 nan 0.000 0.471 48 G N 3.333 112.135 108.800 0.003 0.000 2.921 48 G HA2 0.445 4.405 3.960 0.001 0.000 0.291 48 G HA3 0.445 4.405 3.960 0.001 0.000 0.291 48 G C -1.165 173.730 174.900 -0.009 0.000 1.370 48 G CA -0.948 44.151 45.100 -0.003 0.000 0.847 48 G HN 0.568 nan 8.290 nan 0.000 0.532 49 R N -0.528 119.961 120.500 -0.018 0.000 2.537 49 R HA 0.365 4.706 4.340 0.001 0.000 0.281 49 R C 1.391 177.669 176.300 -0.037 0.000 0.988 49 R CA 1.878 57.960 56.100 -0.030 0.000 1.077 49 R CB -0.145 30.130 30.300 -0.040 0.000 0.932 49 R HN 1.728 nan 8.270 nan 0.000 0.409 50 G N 3.447 112.224 108.800 -0.039 0.000 2.205 50 G HA2 -0.273 3.687 3.960 0.001 0.000 0.261 50 G HA3 -0.273 3.687 3.960 0.001 0.000 0.261 50 G C 0.404 175.302 174.900 -0.003 0.000 0.980 50 G CA 0.360 45.436 45.100 -0.040 0.000 0.632 50 G HN 0.730 nan 8.290 nan 0.000 0.533 51 D N 0.695 121.097 120.400 0.004 0.000 2.323 51 D HA 0.470 5.111 4.640 0.001 0.000 0.209 51 D C 1.297 177.609 176.300 0.019 0.000 0.973 51 D CA 1.617 55.629 54.000 0.019 0.000 0.874 51 D CB 0.326 41.137 40.800 0.019 0.000 0.930 51 D HN 1.203 nan 8.370 nan 0.000 0.521 52 A N -0.202 122.624 122.820 0.011 0.000 2.605 52 A HA 0.517 4.837 4.320 0.001 0.000 0.294 52 A C -1.292 176.294 177.584 0.005 0.000 1.062 52 A CA -0.836 51.208 52.037 0.012 0.000 0.682 52 A CB 1.317 20.326 19.000 0.014 0.000 1.278 52 A HN -0.200 nan 8.150 nan 0.000 0.410 53 K N 0.318 120.720 120.400 0.004 0.000 2.205 53 K HA 0.608 4.929 4.320 0.001 0.000 0.279 53 K C -0.777 175.824 176.600 0.001 0.000 1.027 53 K CA -0.171 56.116 56.287 -0.001 0.000 0.932 53 K CB 1.481 33.979 32.500 -0.004 0.000 1.032 53 K HN 0.429 nan 8.250 nan 0.000 0.466 54 V N 4.912 124.826 119.914 0.000 0.000 2.444 54 V HA 0.464 4.585 4.120 0.001 0.000 0.294 54 V C -0.295 175.801 176.094 0.003 0.000 1.022 54 V CA -0.785 61.517 62.300 0.003 0.000 0.850 54 V CB 1.226 33.049 31.823 0.001 0.000 0.992 54 V HN 0.598 nan 8.190 nan 0.000 0.426 55 I N 4.960 125.533 120.570 0.006 0.000 2.404 55 I HA 0.546 4.717 4.170 0.001 0.000 0.293 55 I C -0.118 176.006 176.117 0.011 0.000 0.992 55 I CA -0.437 60.867 61.300 0.007 0.000 1.149 55 I CB 1.622 39.625 38.000 0.006 0.000 1.315 55 I HN 0.483 nan 8.210 nan 0.000 0.446 56 K N 5.327 125.734 120.400 0.011 0.000 2.468 56 K HA 0.525 4.845 4.320 0.001 0.000 0.252 56 K C -1.290 175.322 176.600 0.019 0.000 0.932 56 K CA -0.902 55.394 56.287 0.015 0.000 0.794 56 K CB 2.267 34.772 32.500 0.009 0.000 1.241 56 K HN 0.719 nan 8.250 nan 0.000 0.428 57 N N -0.406 118.309 118.700 0.026 0.000 3.039 57 N HA 0.322 5.063 4.740 0.001 0.000 0.257 57 N C -1.540 173.992 175.510 0.038 0.000 1.497 57 N CA -0.949 52.118 53.050 0.029 0.000 0.861 57 N CB 0.708 39.209 38.487 0.024 0.000 1.479 57 N HN 0.408 nan 8.380 nan 0.000 0.547 58 A N -0.579 122.265 122.820 0.039 0.000 2.496 58 A HA 0.508 4.829 4.320 0.001 0.000 0.278 58 A C 1.448 179.056 177.584 0.039 0.000 1.137 58 A CA 0.599 52.663 52.037 0.046 0.000 0.805 58 A CB -1.854 17.174 19.000 0.047 0.000 1.077 58 A HN 1.929 nan 8.150 nan 0.000 0.513 59 G N 2.931 111.768 108.800 0.062 0.000 2.143 59 G HA2 -0.297 3.664 3.960 0.001 0.000 0.248 59 G HA3 -0.297 3.664 3.960 0.001 0.000 0.248 59 G C 0.267 175.188 174.900 0.036 0.000 0.991 59 G CA 0.545 45.672 45.100 0.046 0.000 0.689 59 G HN 2.331 nan 8.290 nan 0.000 0.522 60 N N -1.196 117.533 118.700 0.048 0.000 2.699 60 N HA -0.224 4.517 4.740 0.001 0.000 0.256 60 N C -0.027 175.492 175.510 0.015 0.000 0.993 60 N CA 1.301 54.373 53.050 0.037 0.000 0.759 60 N CB -1.479 37.040 38.487 0.054 0.000 0.906 60 N HN 0.546 nan 8.380 nan 0.000 0.541 61 I N 0.969 121.543 120.570 0.006 0.000 2.325 61 I HA 0.167 4.338 4.170 0.001 0.000 0.291 61 I C 0.921 177.035 176.117 -0.006 0.000 1.019 61 I CA -0.997 60.299 61.300 -0.007 0.000 1.302 61 I CB 1.388 39.378 38.000 -0.016 0.000 1.401 61 I HN -0.025 nan 8.210 nan 0.000 0.485 62 V N 7.661 127.569 119.914 -0.010 0.000 2.377 62 V HA 0.015 4.136 4.120 0.001 0.000 0.254 62 V C 0.442 176.529 176.094 -0.012 0.000 1.060 62 V CA -0.174 62.120 62.300 -0.010 0.000 1.068 62 V CB -0.291 31.522 31.823 -0.016 0.000 1.113 62 V HN 0.804 nan 8.190 nan 0.000 0.484 63 D N 2.378 122.774 120.400 -0.007 0.000 2.624 63 D HA 0.233 4.873 4.640 0.001 0.000 0.257 63 D C 0.527 176.826 176.300 -0.002 0.000 1.167 63 D CA -0.771 53.224 54.000 -0.007 0.000 1.086 63 D CB 0.636 41.432 40.800 -0.006 0.000 1.210 63 D HN 0.166 nan 8.370 nan 0.000 0.631 64 D N -1.470 118.931 120.400 0.001 0.000 2.234 64 D HA 0.117 4.758 4.640 0.001 0.000 0.205 64 D C 2.032 178.337 176.300 0.009 0.000 0.962 64 D CA 1.350 55.353 54.000 0.006 0.000 0.855 64 D CB -0.260 40.544 40.800 0.007 0.000 0.951 64 D HN 0.545 nan 8.370 nan 0.000 0.500 65 G N 0.270 109.075 108.800 0.010 0.000 2.402 65 G HA2 -0.199 3.761 3.960 0.001 0.000 0.216 65 G HA3 -0.199 3.761 3.960 0.001 0.000 0.216 65 G C 1.741 176.647 174.900 0.010 0.000 1.162 65 G CA 0.542 45.649 45.100 0.012 0.000 0.777 65 G HN 0.199 nan 8.290 nan 0.000 0.539 66 V N 1.189 121.107 119.914 0.007 0.000 2.295 66 V HA -0.160 3.960 4.120 0.001 0.000 0.246 66 V C 2.783 178.879 176.094 0.002 0.000 1.049 66 V CA 1.560 63.862 62.300 0.004 0.000 1.024 66 V CB -0.408 31.416 31.823 0.002 0.000 0.648 66 V HN 0.384 nan 8.190 nan 0.000 0.447 67 I N -0.532 120.040 120.570 0.003 0.000 2.226 67 I HA -0.209 3.962 4.170 0.001 0.000 0.245 67 I C 2.776 178.902 176.117 0.015 0.000 1.100 67 I CA 1.277 62.580 61.300 0.005 0.000 1.374 67 I CB -0.409 37.596 38.000 0.008 0.000 1.057 67 I HN 0.231 nan 8.210 nan 0.000 0.413 68 R N 0.313 120.826 120.500 0.021 0.000 2.081 68 R HA -0.069 4.272 4.340 0.001 0.000 0.235 68 R C 2.393 178.710 176.300 0.028 0.000 1.131 68 R CA 1.280 57.399 56.100 0.032 0.000 0.960 68 R CB -1.042 29.274 30.300 0.027 0.000 0.856 68 R HN 0.291 nan 8.270 nan 0.000 0.436 69 S N 0.993 116.702 115.700 0.015 0.000 2.387 69 S HA -0.025 4.446 4.470 0.001 0.000 0.226 69 S C 2.041 176.638 174.600 -0.004 0.000 1.026 69 S CA 1.022 59.227 58.200 0.009 0.000 0.972 69 S CB -0.100 63.104 63.200 0.006 0.000 0.814 69 S HN 0.468 nan 8.310 nan 0.000 0.477 70 A N 1.643 124.455 122.820 -0.013 0.000 1.902 70 A HA 0.090 4.411 4.320 0.001 0.000 0.217 70 A C 2.341 179.879 177.584 -0.076 0.000 1.181 70 A CA 1.699 53.712 52.037 -0.040 0.000 0.623 70 A CB -1.063 17.914 19.000 -0.039 0.000 0.818 70 A HN 0.506 nan 8.150 nan 0.000 0.443 71 A N -0.549 122.247 122.820 -0.040 0.000 1.902 71 A HA -0.017 4.304 4.320 0.001 0.000 0.217 71 A C 2.226 179.811 177.584 0.001 0.000 1.181 71 A CA 1.804 53.821 52.037 -0.034 0.000 0.623 71 A CB -0.962 18.125 19.000 0.145 0.000 0.818 71 A HN 0.397 nan 8.150 nan 0.000 0.443 72 V N -0.117 119.823 119.914 0.042 0.000 2.343 72 V HA -0.271 3.850 4.120 0.001 0.000 0.247 72 V C 3.056 179.154 176.094 0.005 0.000 1.051 72 V CA 1.971 64.305 62.300 0.055 0.000 1.036 72 V CB -1.239 30.607 31.823 0.039 0.000 0.654 72 V HN 0.627 nan 8.190 nan 0.000 0.451 73 A N -0.138 122.661 122.820 -0.035 0.000 1.902 73 A HA -0.180 4.140 4.320 0.001 0.000 0.217 73 A C 2.167 179.694 177.584 -0.096 0.000 1.181 73 A CA 2.024 54.031 52.037 -0.049 0.000 0.623 73 A CB -0.506 18.465 19.000 -0.048 0.000 0.818 73 A HN 0.524 nan 8.150 nan 0.000 0.443 74 I N -2.169 118.273 120.570 -0.213 0.000 2.163 74 I HA -0.246 3.925 4.170 0.001 0.000 0.240 74 I C 2.355 178.287 176.117 -0.308 0.000 1.081 74 I CA 1.475 62.564 61.300 -0.352 0.000 1.353 74 I CB -0.430 37.172 38.000 -0.662 0.000 1.054 74 I HN 0.437 nan 8.210 nan 0.000 0.407 75 Y N 0.097 120.401 120.300 0.006 0.000 2.365 75 Y HA 0.060 4.611 4.550 0.001 0.000 0.293 75 Y C 2.498 178.402 175.900 0.006 0.000 1.119 75 Y CA 0.538 58.641 58.100 0.006 0.000 1.203 75 Y CB -0.203 38.259 38.460 0.004 0.000 1.026 75 Y HN 0.082 nan 8.280 nan 0.000 0.549 76 A N -0.578 122.318 122.820 0.126 0.000 1.997 76 A HA 0.170 4.491 4.320 0.001 0.000 0.212 76 A C 1.536 179.147 177.584 0.045 0.000 1.178 76 A CA 0.625 52.710 52.037 0.079 0.000 0.698 76 A CB -0.345 18.693 19.000 0.063 0.000 0.842 76 A HN 0.417 nan 8.150 nan 0.000 0.458 77 L N -1.224 120.013 121.223 0.024 0.000 2.808 77 L HA 0.332 4.672 4.340 0.001 0.000 0.246 77 L C 1.392 178.268 176.870 0.009 0.000 1.153 77 L CA 0.434 55.282 54.840 0.015 0.000 0.956 77 L CB 0.418 42.481 42.059 0.006 0.000 1.270 77 L HN 0.473 nan 8.230 nan 0.000 0.528 78 G N -0.002 108.801 108.800 0.005 0.000 2.168 78 G HA2 -0.267 3.693 3.960 0.001 0.000 0.257 78 G HA3 -0.267 3.693 3.960 0.001 0.000 0.257 78 G C -0.073 174.814 174.900 -0.021 0.000 0.997 78 G CA 0.050 45.150 45.100 -0.001 0.000 0.708 78 G HN 0.348 nan 8.290 nan 0.000 0.520 79 D N 0.455 120.829 120.400 -0.043 0.000 2.493 79 D HA 0.302 4.943 4.640 0.001 0.000 0.240 79 D C 1.409 177.673 176.300 -0.060 0.000 1.142 79 D CA 0.701 54.673 54.000 -0.045 0.000 0.872 79 D CB 0.643 41.408 40.800 -0.058 0.000 1.173 79 D HN 0.555 nan 8.370 nan 0.000 0.467 80 N N 0.702 119.384 118.700 -0.030 0.000 2.160 80 N HA 0.008 4.748 4.740 0.001 0.000 0.226 80 N C -0.481 175.018 175.510 -0.018 0.000 1.256 80 N CA -0.311 52.722 53.050 -0.028 0.000 0.890 80 N CB 0.616 39.100 38.487 -0.006 0.000 1.116 80 N HN 0.445 nan 8.380 nan 0.000 0.517 81 E N 0.606 120.802 120.200 -0.008 0.000 2.274 81 E HA 0.473 4.823 4.350 0.001 0.000 0.269 81 E C -1.501 175.105 176.600 0.011 0.000 0.891 81 E CA -0.587 55.821 56.400 0.013 0.000 0.784 81 E CB 1.524 31.275 29.700 0.085 0.000 1.225 81 E HN 0.147 nan 8.360 nan 0.000 0.412 82 I N 5.445 126.003 120.570 -0.020 0.000 2.474 82 I HA 0.465 4.636 4.170 0.001 0.000 0.294 82 I C -0.499 175.647 176.117 0.048 0.000 1.005 82 I CA -0.929 60.371 61.300 -0.001 0.000 1.113 82 I CB 1.735 39.714 38.000 -0.035 0.000 1.289 82 I HN 0.490 nan 8.210 nan 0.000 0.436 83 I N 6.689 127.306 120.570 0.079 0.000 2.439 83 I HA 0.411 4.581 4.170 0.001 0.000 0.285 83 I C -0.476 175.688 176.117 0.078 0.000 1.021 83 I CA -0.466 60.906 61.300 0.121 0.000 1.091 83 I CB 1.976 40.055 38.000 0.131 0.000 1.242 83 I HN 0.364 nan 8.210 nan 0.000 0.439 84 I N 6.683 127.301 120.570 0.080 0.000 2.342 84 I HA 0.267 4.438 4.170 0.001 0.000 0.291 84 I C -0.390 175.767 176.117 0.067 0.000 1.010 84 I CA -0.603 60.732 61.300 0.058 0.000 1.308 84 I CB 1.413 39.440 38.000 0.045 0.000 1.400 84 I HN 0.218 nan 8.210 nan 0.000 0.488 85 V N 6.421 126.372 119.914 0.061 0.000 2.325 85 V HA 0.447 4.567 4.120 0.001 0.000 0.280 85 V C 0.695 176.839 176.094 0.084 0.000 1.016 85 V CA -0.522 61.818 62.300 0.067 0.000 0.818 85 V CB 0.991 32.849 31.823 0.059 0.000 1.019 85 V HN 0.906 nan 8.190 nan 0.000 0.434 86 G N 3.095 111.939 108.800 0.073 0.000 2.543 86 G HA2 0.640 4.601 3.960 0.001 0.000 0.290 86 G HA3 0.640 4.601 3.960 0.001 0.000 0.290 86 G C -0.647 174.327 174.900 0.123 0.000 1.310 86 G CA -0.320 44.822 45.100 0.070 0.000 1.025 86 G HN 1.047 nan 8.290 nan 0.000 0.502 87 H N -3.176 115.900 119.070 0.010 0.000 3.012 87 H HA 0.615 5.172 4.556 0.001 0.000 0.367 87 H C -0.011 175.321 175.328 0.007 0.000 1.211 87 H CA -0.455 55.598 56.048 0.009 0.000 1.139 87 H CB 0.790 30.557 29.762 0.008 0.000 1.838 87 H HN 0.674 nan 8.280 nan 0.000 0.550 88 T N -0.679 113.893 114.554 0.030 0.000 2.900 88 T HA 0.181 4.532 4.350 0.001 0.000 0.307 88 T C 0.248 174.955 174.700 0.012 0.000 1.065 88 T CA 0.304 62.394 62.100 -0.018 0.000 1.105 88 T CB 0.367 69.252 68.868 0.028 0.000 0.979 88 T HN 1.012 nan 8.240 nan 0.000 0.544 89 D N -0.388 119.994 120.400 -0.031 0.000 2.705 89 D HA -0.189 4.452 4.640 0.001 0.000 0.240 89 D C -0.295 176.016 176.300 0.018 0.000 1.137 89 D CA 0.444 54.450 54.000 0.010 0.000 0.677 89 D CB -1.436 39.403 40.800 0.065 0.000 1.049 89 D HN 0.910 nan 8.370 nan 0.000 0.427 90 C N 0.465 119.662 119.300 -0.171 0.000 2.347 90 C HA 0.751 5.212 4.460 0.001 0.000 0.353 90 C C 2.308 177.281 174.990 -0.029 0.000 1.273 90 C CA 0.160 59.076 59.018 -0.171 0.000 1.861 90 C CB -0.012 27.416 27.740 -0.520 0.000 2.420 90 C HN 0.584 nan 8.230 nan 0.000 0.542 91 G N 5.317 114.147 108.800 0.051 0.000 2.462 91 G HA2 -0.178 3.783 3.960 0.001 0.000 0.220 91 G HA3 -0.178 3.783 3.960 0.001 0.000 0.220 91 G C 1.282 176.190 174.900 0.012 0.000 1.121 91 G CA 0.658 45.778 45.100 0.034 0.000 0.758 91 G HN 0.748 nan 8.290 nan 0.000 0.559 92 M N 0.949 120.552 119.600 0.004 0.000 2.549 92 M HA 0.134 4.615 4.480 0.001 0.000 0.260 92 M C 2.553 178.835 176.300 -0.030 0.000 1.076 92 M CA 0.580 55.873 55.300 -0.012 0.000 1.090 92 M CB -0.703 31.889 32.600 -0.014 0.000 1.418 92 M HN 0.302 nan 8.290 nan 0.000 0.486 93 A N 0.964 123.761 122.820 -0.038 0.000 2.275 93 A HA 0.059 4.380 4.320 0.001 0.000 0.212 93 A C 1.196 178.764 177.584 -0.027 0.000 1.201 93 A CA 0.046 52.059 52.037 -0.041 0.000 0.843 93 A CB -0.119 18.846 19.000 -0.059 0.000 0.873 93 A HN 0.598 nan 8.150 nan 0.000 0.492 94 R N -0.481 120.009 120.500 -0.017 0.000 2.533 94 R HA 0.421 4.762 4.340 0.001 0.000 0.268 94 R C -1.283 175.017 176.300 -0.000 0.000 1.303 94 R CA -0.428 55.667 56.100 -0.009 0.000 1.429 94 R CB -0.886 29.410 30.300 -0.006 0.000 1.361 94 R HN 0.170 nan 8.270 nan 0.000 0.745 95 L N 1.072 122.294 121.223 -0.001 0.000 2.452 95 L HA 0.196 4.537 4.340 0.001 0.000 0.267 95 L C 0.404 177.281 176.870 0.011 0.000 1.188 95 L CA -0.096 54.749 54.840 0.009 0.000 0.821 95 L CB 0.683 42.746 42.059 0.006 0.000 1.102 95 L HN 0.313 nan 8.230 nan 0.000 0.470 96 D N 2.273 122.686 120.400 0.021 0.000 2.518 96 D HA 0.014 4.655 4.640 0.001 0.000 0.230 96 D C 0.942 177.259 176.300 0.028 0.000 1.138 96 D CA -0.049 53.963 54.000 0.020 0.000 0.964 96 D CB 0.717 41.530 40.800 0.021 0.000 1.011 96 D HN 0.596 nan 8.370 nan 0.000 0.517 97 E N 2.014 122.228 120.200 0.023 0.000 2.086 97 E HA -0.254 4.096 4.350 0.001 0.000 0.200 97 E C 0.601 177.224 176.600 0.038 0.000 1.012 97 E CA 1.520 57.939 56.400 0.031 0.000 0.812 97 E CB 0.400 30.110 29.700 0.016 0.000 0.743 97 E HN 0.403 nan 8.360 nan 0.000 0.453 98 D N 0.429 120.846 120.400 0.027 0.000 2.097 98 D HA -0.162 4.479 4.640 0.001 0.000 0.195 98 D C 2.015 178.331 176.300 0.027 0.000 0.989 98 D CA 0.634 54.649 54.000 0.025 0.000 0.827 98 D CB -0.346 40.464 40.800 0.017 0.000 0.966 98 D HN 0.227 nan 8.370 nan 0.000 0.456 99 L N 0.414 121.653 121.223 0.026 0.000 2.083 99 L HA -0.140 4.200 4.340 0.001 0.000 0.209 99 L C 2.245 179.135 176.870 0.033 0.000 1.083 99 L CA 0.896 55.752 54.840 0.025 0.000 0.752 99 L CB -0.089 41.984 42.059 0.023 0.000 0.899 99 L HN 0.032 nan 8.230 nan 0.000 0.433 100 I N -1.197 119.402 120.570 0.049 0.000 2.163 100 I HA -0.272 3.899 4.170 0.001 0.000 0.240 100 I C 2.356 178.511 176.117 0.063 0.000 1.081 100 I CA 1.101 62.443 61.300 0.070 0.000 1.353 100 I CB -0.262 37.811 38.000 0.122 0.000 1.054 100 I HN 0.034 nan 8.210 nan 0.000 0.407 101 V N 0.025 119.980 119.914 0.068 0.000 2.594 101 V HA -0.271 3.850 4.120 0.001 0.000 0.253 101 V C 2.539 178.651 176.094 0.030 0.000 1.069 101 V CA 2.075 64.410 62.300 0.057 0.000 1.082 101 V CB -0.597 31.260 31.823 0.056 0.000 0.680 101 V HN 0.473 nan 8.190 nan 0.000 0.469 102 S N -0.216 115.499 115.700 0.024 0.000 2.406 102 S HA -0.117 4.354 4.470 0.001 0.000 0.228 102 S C 2.140 176.744 174.600 0.006 0.000 1.020 102 S CA 1.020 59.228 58.200 0.014 0.000 0.965 102 S CB -0.163 63.045 63.200 0.013 0.000 0.798 102 S HN 0.588 nan 8.310 nan 0.000 0.488 103 R N -0.041 120.463 120.500 0.006 0.000 2.148 103 R HA 0.191 4.532 4.340 0.001 0.000 0.223 103 R C 2.294 178.583 176.300 -0.018 0.000 1.088 103 R CA 1.235 57.332 56.100 -0.004 0.000 0.985 103 R CB -0.208 30.091 30.300 -0.002 0.000 0.880 103 R HN 0.465 nan 8.270 nan 0.000 0.451 104 M N -0.597 118.990 119.600 -0.021 0.000 2.349 104 M HA -0.050 4.431 4.480 0.001 0.000 0.266 104 M C 1.945 178.229 176.300 -0.027 0.000 1.076 104 M CA 1.411 56.685 55.300 -0.043 0.000 1.126 104 M CB 0.101 32.669 32.600 -0.053 0.000 1.392 104 M HN 0.028 nan 8.290 nan 0.000 0.440 105 R N -0.146 120.347 120.500 -0.012 0.000 2.100 105 R HA -0.069 4.272 4.340 0.001 0.000 0.220 105 R C 2.025 178.320 176.300 -0.009 0.000 1.091 105 R CA 0.889 56.985 56.100 -0.007 0.000 0.986 105 R CB -0.114 30.186 30.300 0.001 0.000 0.888 105 R HN 0.385 nan 8.270 nan 0.000 0.444 106 E N 0.626 120.821 120.200 -0.009 0.000 2.160 106 E HA -0.130 4.221 4.350 0.001 0.000 0.195 106 E C 0.114 176.706 176.600 -0.013 0.000 0.991 106 E CA 0.744 57.139 56.400 -0.009 0.000 0.810 106 E CB 0.175 29.871 29.700 -0.007 0.000 0.742 106 E HN 0.156 nan 8.360 nan 0.000 0.466 107 L N -1.222 119.990 121.223 -0.019 0.000 2.448 107 L HA 0.288 4.628 4.340 0.001 0.000 0.258 107 L C 1.771 178.626 176.870 -0.024 0.000 1.104 107 L CA -0.135 54.691 54.840 -0.024 0.000 0.800 107 L CB 0.680 42.718 42.059 -0.034 0.000 1.241 107 L HN 0.066 nan 8.230 nan 0.000 0.472 108 G N 0.097 108.882 108.800 -0.025 0.000 2.440 108 G HA2 -0.156 3.805 3.960 0.001 0.000 0.218 108 G HA3 -0.156 3.805 3.960 0.001 0.000 0.218 108 G C 0.652 175.537 174.900 -0.025 0.000 1.154 108 G CA 0.061 45.148 45.100 -0.022 0.000 0.767 108 G HN 0.340 nan 8.290 nan 0.000 0.552 109 V N 1.921 121.813 119.914 -0.037 0.000 3.014 109 V HA -0.114 4.007 4.120 0.001 0.000 0.287 109 V C 0.271 176.349 176.094 -0.026 0.000 1.114 109 V CA 0.504 62.778 62.300 -0.043 0.000 1.259 109 V CB -0.803 30.979 31.823 -0.070 0.000 0.794 109 V HN 0.431 nan 8.190 nan 0.000 0.438 110 E N 4.688 124.877 120.200 -0.018 0.000 2.373 110 E HA 0.191 4.541 4.350 0.001 0.000 0.263 110 E C 1.202 177.802 176.600 -0.000 0.000 1.073 110 E CA -0.495 55.900 56.400 -0.008 0.000 0.894 110 E CB 0.413 30.110 29.700 -0.005 0.000 1.008 110 E HN 0.539 nan 8.360 nan 0.000 0.420 111 E N 1.705 121.908 120.200 0.005 0.000 2.136 111 E HA -0.297 4.053 4.350 0.001 0.000 0.202 111 E C 1.521 178.133 176.600 0.020 0.000 1.019 111 E CA 1.217 57.625 56.400 0.014 0.000 0.819 111 E CB 0.034 29.741 29.700 0.012 0.000 0.739 111 E HN 0.591 nan 8.360 nan 0.000 0.458 112 E N 0.934 121.144 120.200 0.016 0.000 2.160 112 E HA -0.137 4.213 4.350 0.001 0.000 0.195 112 E C 2.108 178.726 176.600 0.030 0.000 0.991 112 E CA 0.849 57.261 56.400 0.020 0.000 0.810 112 E CB 0.156 29.865 29.700 0.014 0.000 0.742 112 E HN 0.106 nan 8.360 nan 0.000 0.466 113 V N 1.234 121.163 119.914 0.026 0.000 2.302 113 V HA -0.218 3.903 4.120 0.001 0.000 0.243 113 V C 2.571 178.707 176.094 0.072 0.000 1.036 113 V CA 1.384 63.705 62.300 0.035 0.000 1.020 113 V CB -0.417 31.406 31.823 -0.000 0.000 0.657 113 V HN 0.234 nan 8.190 nan 0.000 0.453 114 I N 0.273 120.876 120.570 0.055 0.000 2.151 114 I HA -0.343 3.827 4.170 0.001 0.000 0.243 114 I C 2.591 178.786 176.117 0.130 0.000 1.080 114 I CA 2.264 63.622 61.300 0.096 0.000 1.339 114 I CB -0.471 37.563 38.000 0.058 0.000 1.039 114 I HN 0.464 nan 8.210 nan 0.000 0.409 115 E N 1.444 121.692 120.200 0.080 0.000 2.049 115 E HA -0.288 4.063 4.350 0.001 0.000 0.198 115 E C 1.909 178.551 176.600 0.070 0.000 1.007 115 E CA 2.196 58.633 56.400 0.062 0.000 0.809 115 E CB -0.020 29.704 29.700 0.040 0.000 0.749 115 E HN 0.468 nan 8.360 nan 0.000 0.450 116 N N -0.130 118.618 118.700 0.080 0.000 2.043 116 N HA -0.168 4.573 4.740 0.001 0.000 0.193 116 N C 1.523 177.095 175.510 0.103 0.000 1.037 116 N CA 1.399 54.495 53.050 0.077 0.000 0.851 116 N CB -0.556 37.978 38.487 0.078 0.000 1.027 116 N HN 0.186 nan 8.380 nan 0.000 0.422 117 F N 1.585 121.535 119.950 0.001 0.000 2.095 117 F HA -0.128 4.399 4.527 0.000 0.000 0.298 117 F C 2.019 177.819 175.800 0.001 0.000 1.104 117 F CA 1.147 59.148 58.000 0.001 0.000 1.232 117 F CB -0.439 38.561 39.000 0.001 0.000 0.987 117 F HN -0.066 nan 8.300 nan 0.000 0.475 118 S N 0.007 115.755 115.700 0.081 0.000 2.584 118 S HA -0.067 4.404 4.470 0.001 0.000 0.240 118 S C 1.901 176.460 174.600 -0.068 0.000 0.975 118 S CA 1.079 59.272 58.200 -0.012 0.000 0.949 118 S CB -0.382 62.853 63.200 0.060 0.000 0.761 118 S HN 0.569 nan 8.310 nan 0.000 0.536 119 I N -0.342 120.185 120.570 -0.073 0.000 4.124 119 I HA 0.042 4.213 4.170 0.001 0.000 0.311 119 I C 0.829 176.889 176.117 -0.095 0.000 1.259 119 I CA 0.369 61.630 61.300 -0.065 0.000 1.315 119 I CB 0.440 38.424 38.000 -0.027 0.000 1.223 119 I HN 0.013 nan 8.210 nan 0.000 0.441 120 D N 0.482 120.807 120.400 -0.125 0.000 2.120 120 D HA -0.057 4.584 4.640 0.001 0.000 0.202 120 D C 2.110 178.285 176.300 -0.210 0.000 0.972 120 D CA 1.361 55.282 54.000 -0.131 0.000 0.837 120 D CB 0.306 41.049 40.800 -0.094 0.000 0.989 120 D HN 0.237 nan 8.370 nan 0.000 0.469 121 V N 0.826 120.502 119.914 -0.397 0.000 2.581 121 V HA 0.074 4.194 4.120 0.001 0.000 0.240 121 V C 1.226 177.120 176.094 -0.334 0.000 1.054 121 V CA 0.449 62.465 62.300 -0.473 0.000 1.076 121 V CB 0.194 31.401 31.823 -1.027 0.000 0.748 121 V HN 0.022 nan 8.190 nan 0.000 0.474 122 L N 1.162 122.189 121.223 -0.326 0.000 2.325 122 L HA 0.503 4.844 4.340 0.001 0.000 0.279 122 L C 0.957 177.763 176.870 -0.108 0.000 1.054 122 L CA -0.092 54.647 54.840 -0.168 0.000 0.804 122 L CB 1.042 43.034 42.059 -0.113 0.000 1.200 122 L HN 0.239 nan 8.230 nan 0.000 0.436 123 N N -0.685 117.972 118.700 -0.072 0.000 2.303 123 N HA -0.112 4.628 4.740 0.001 0.000 0.197 123 N C -1.982 173.499 175.510 -0.049 0.000 1.564 123 N CA 0.507 53.527 53.050 -0.050 0.000 3.304 123 N CB -1.914 36.547 38.487 -0.045 0.000 0.908 123 N HN 0.462 nan 8.380 nan 0.000 0.544 124 P HA 0.114 nan 4.420 nan 0.000 0.257 124 P C 0.344 177.617 177.300 -0.046 0.000 1.269 124 P CA 0.322 63.391 63.100 -0.052 0.000 1.122 124 P CB 0.310 31.972 31.700 -0.062 0.000 1.285 125 V N 3.333 123.225 119.914 -0.036 0.000 3.747 125 V HA 0.437 4.558 4.120 0.001 0.000 0.299 125 V C 0.769 176.843 176.094 -0.033 0.000 1.103 125 V CA 1.299 63.580 62.300 -0.032 0.000 1.154 125 V CB 0.170 31.978 31.823 -0.026 0.000 1.127 125 V HN 0.847 nan 8.190 nan 0.000 0.482 126 G N 2.889 111.671 108.800 -0.030 0.000 3.162 126 G HA2 0.112 4.073 3.960 0.001 0.000 0.599 126 G HA3 0.112 4.073 3.960 0.001 0.000 0.599 126 G C -1.007 173.872 174.900 -0.035 0.000 1.335 126 G CA -0.076 45.006 45.100 -0.031 0.000 1.091 126 G HN 1.188 nan 8.290 nan 0.000 0.570 127 D N 1.173 121.553 120.400 -0.033 0.000 2.478 127 D HA 0.411 5.052 4.640 0.001 0.000 0.269 127 D C 1.270 177.541 176.300 -0.048 0.000 1.232 127 D CA -0.231 53.745 54.000 -0.039 0.000 1.059 127 D CB 0.685 41.466 40.800 -0.032 0.000 1.104 127 D HN 0.325 nan 8.370 nan 0.000 0.566 128 E N 0.022 120.184 120.200 -0.063 0.000 2.021 128 E HA -0.211 4.139 4.350 0.001 0.000 0.200 128 E C 1.916 178.489 176.600 -0.046 0.000 1.015 128 E CA 1.929 58.283 56.400 -0.078 0.000 0.824 128 E CB -0.164 29.469 29.700 -0.112 0.000 0.762 128 E HN 0.579 nan 8.360 nan 0.000 0.454 129 E N 0.386 120.569 120.200 -0.030 0.000 2.110 129 E HA -0.206 4.145 4.350 0.001 0.000 0.193 129 E C 2.059 178.655 176.600 -0.007 0.000 0.988 129 E CA 1.118 57.512 56.400 -0.010 0.000 0.804 129 E CB -0.119 29.580 29.700 -0.002 0.000 0.745 129 E HN 0.369 nan 8.360 nan 0.000 0.458 130 E N 0.711 120.902 120.200 -0.015 0.000 2.107 130 E HA -0.164 4.187 4.350 0.001 0.000 0.191 130 E C 1.907 178.494 176.600 -0.022 0.000 0.982 130 E CA 0.846 57.236 56.400 -0.016 0.000 0.809 130 E CB -0.093 29.596 29.700 -0.019 0.000 0.756 130 E HN 0.108 nan 8.360 nan 0.000 0.459 131 N N 0.606 119.291 118.700 -0.026 0.000 2.166 131 N HA -0.145 4.596 4.740 0.001 0.000 0.186 131 N C 1.663 177.161 175.510 -0.020 0.000 1.019 131 N CA 0.911 53.945 53.050 -0.027 0.000 0.856 131 N CB 0.015 38.483 38.487 -0.033 0.000 0.993 131 N HN -0.064 nan 8.380 nan 0.000 0.426 132 V N 0.871 120.779 119.914 -0.011 0.000 2.295 132 V HA -0.196 3.925 4.120 0.001 0.000 0.246 132 V C 2.218 178.308 176.094 -0.007 0.000 1.049 132 V CA 1.170 63.471 62.300 0.003 0.000 1.024 132 V CB -0.504 31.332 31.823 0.022 0.000 0.648 132 V HN 0.352 nan 8.190 nan 0.000 0.447 133 I N 0.297 120.860 120.570 -0.011 0.000 2.226 133 I HA -0.200 3.971 4.170 0.001 0.000 0.245 133 I C 2.574 178.650 176.117 -0.067 0.000 1.100 133 I CA 1.777 63.053 61.300 -0.039 0.000 1.374 133 I CB -1.202 36.783 38.000 -0.024 0.000 1.057 133 I HN 0.433 nan 8.210 nan 0.000 0.413 134 E N 1.287 121.458 120.200 -0.048 0.000 2.153 134 E HA -0.132 4.219 4.350 0.001 0.000 0.194 134 E C 2.256 178.824 176.600 -0.053 0.000 0.988 134 E CA 1.491 57.860 56.400 -0.051 0.000 0.811 134 E CB -0.551 29.126 29.700 -0.038 0.000 0.746 134 E HN 0.414 nan 8.360 nan 0.000 0.466 135 G N -0.005 108.770 108.800 -0.043 0.000 2.402 135 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 135 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 135 G C 1.732 176.599 174.900 -0.054 0.000 1.162 135 G CA 0.881 45.959 45.100 -0.037 0.000 0.777 135 G HN 0.245 nan 8.290 nan 0.000 0.539 136 V N 0.837 120.706 119.914 -0.074 0.000 2.287 136 V HA -0.224 3.897 4.120 0.001 0.000 0.248 136 V C 2.824 178.829 176.094 -0.149 0.000 1.053 136 V CA 2.457 64.684 62.300 -0.121 0.000 1.027 136 V CB -0.454 31.243 31.823 -0.209 0.000 0.646 136 V HN 0.337 nan 8.190 nan 0.000 0.447 137 K N -0.473 119.837 120.400 -0.150 0.000 2.097 137 K HA -0.124 4.197 4.320 0.001 0.000 0.206 137 K C 2.358 178.909 176.600 -0.082 0.000 1.049 137 K CA 1.287 57.496 56.287 -0.128 0.000 0.933 137 K CB -0.236 32.196 32.500 -0.113 0.000 0.717 137 K HN 0.370 nan 8.250 nan 0.000 0.442 138 R N 0.474 120.935 120.500 -0.064 0.000 2.096 138 R HA -0.063 4.277 4.340 0.001 0.000 0.235 138 R C 2.256 178.532 176.300 -0.040 0.000 1.127 138 R CA 1.091 57.164 56.100 -0.044 0.000 0.968 138 R CB -0.295 29.984 30.300 -0.035 0.000 0.861 138 R HN 0.160 nan 8.270 nan 0.000 0.440 139 L N 0.603 121.797 121.223 -0.047 0.000 2.044 139 L HA -0.156 4.185 4.340 0.001 0.000 0.205 139 L C 2.314 179.158 176.870 -0.044 0.000 1.075 139 L CA 1.398 56.213 54.840 -0.042 0.000 0.747 139 L CB -0.283 41.748 42.059 -0.046 0.000 0.903 139 L HN 0.111 nan 8.230 nan 0.000 0.435 140 K N -0.208 120.155 120.400 -0.062 0.000 2.209 140 K HA -0.128 4.193 4.320 0.001 0.000 0.204 140 K C 2.034 178.612 176.600 -0.037 0.000 1.048 140 K CA 1.613 57.867 56.287 -0.055 0.000 0.940 140 K CB -0.075 32.375 32.500 -0.083 0.000 0.729 140 K HN 0.354 nan 8.250 nan 0.000 0.451 141 S N -0.188 115.489 115.700 -0.038 0.000 2.575 141 S HA 0.021 4.492 4.470 0.001 0.000 0.215 141 S C 0.702 175.294 174.600 -0.013 0.000 0.966 141 S CA -0.480 57.705 58.200 -0.025 0.000 0.911 141 S CB 0.279 63.461 63.200 -0.030 0.000 0.780 141 S HN 0.055 nan 8.310 nan 0.000 0.514 142 S N 3.210 118.904 115.700 -0.010 0.000 2.523 142 S HA 0.339 4.810 4.470 0.001 0.000 0.275 142 S C -1.264 173.346 174.600 0.016 0.000 1.281 142 S CA -1.458 56.743 58.200 0.003 0.000 1.050 142 S CB 1.033 64.236 63.200 0.005 0.000 0.937 142 S HN 0.243 nan 8.310 nan 0.000 0.492 143 P HA -0.007 nan 4.420 nan 0.000 0.234 143 P C 1.071 178.405 177.300 0.057 0.000 1.167 143 P CA 0.602 63.720 63.100 0.029 0.000 0.763 143 P CB 0.128 31.839 31.700 0.019 0.000 0.835 144 L N -0.854 120.412 121.223 0.070 0.000 2.509 144 L HA 0.138 4.479 4.340 0.001 0.000 0.222 144 L C 0.858 177.824 176.870 0.159 0.000 1.123 144 L CA 0.204 55.125 54.840 0.136 0.000 0.856 144 L CB 0.082 42.212 42.059 0.119 0.000 0.985 144 L HN -0.131 nan 8.230 nan 0.000 0.456 145 I N 0.855 121.469 120.570 0.073 0.000 2.359 145 I HA 0.322 4.492 4.170 0.001 0.000 0.284 145 I C -2.225 173.909 176.117 0.029 0.000 1.018 145 I CA -2.322 58.991 61.300 0.022 0.000 1.173 145 I CB 0.580 38.571 38.000 -0.016 0.000 1.326 145 I HN -0.253 nan 8.210 nan 0.000 0.462 146 P HA 0.019 nan 4.420 nan 0.000 0.266 146 P C 0.855 178.163 177.300 0.013 0.000 1.195 146 P CA 0.096 63.223 63.100 0.045 0.000 0.768 146 P CB 0.993 32.732 31.700 0.066 0.000 0.838 147 E N 2.090 122.300 120.200 0.017 0.000 2.409 147 E HA -0.143 4.207 4.350 0.001 0.000 0.198 147 E C 1.324 177.929 176.600 0.008 0.000 1.024 147 E CA 1.450 57.856 56.400 0.009 0.000 0.861 147 E CB -0.569 29.139 29.700 0.014 0.000 0.788 147 E HN 0.375 nan 8.360 nan 0.000 0.521 148 S N -0.295 115.412 115.700 0.012 0.000 2.515 148 S HA 0.031 4.501 4.470 0.001 0.000 0.231 148 S C 0.849 175.447 174.600 -0.004 0.000 0.987 148 S CA -0.118 58.088 58.200 0.010 0.000 0.936 148 S CB -0.167 63.044 63.200 0.019 0.000 0.766 148 S HN 0.127 nan 8.310 nan 0.000 0.528 149 I N 3.118 123.675 120.570 -0.021 0.000 2.352 149 I HA 0.361 4.532 4.170 0.001 0.000 0.290 149 I C 1.079 177.155 176.117 -0.067 0.000 1.036 149 I CA -0.475 60.797 61.300 -0.047 0.000 1.336 149 I CB 0.150 38.108 38.000 -0.070 0.000 1.407 149 I HN 0.203 nan 8.210 nan 0.000 0.497 150 G N 6.148 114.895 108.800 -0.088 0.000 2.380 150 G HA2 0.414 4.375 3.960 0.001 0.000 0.262 150 G HA3 0.414 4.375 3.960 0.001 0.000 0.262 150 G C -0.410 174.284 174.900 -0.344 0.000 1.243 150 G CA -0.180 44.797 45.100 -0.204 0.000 0.865 150 G HN 0.403 nan 8.290 nan 0.000 0.513 151 V N 5.118 124.813 119.914 -0.365 0.000 2.380 151 V HA 0.322 4.443 4.120 0.001 0.000 0.286 151 V C -0.581 175.405 176.094 -0.180 0.000 1.015 151 V CA -0.938 61.216 62.300 -0.244 0.000 0.834 151 V CB 0.819 32.584 31.823 -0.097 0.000 1.009 151 V HN 0.752 nan 8.190 nan 0.000 0.428 152 H N 2.474 121.626 119.070 0.138 0.000 2.567 152 H HA 0.767 5.324 4.556 0.001 0.000 0.345 152 H C 0.251 175.667 175.328 0.146 0.000 1.169 152 H CA -0.601 55.549 56.048 0.170 0.000 1.227 152 H CB 2.553 32.361 29.762 0.078 0.000 1.607 152 H HN 0.756 nan 8.280 nan 0.000 0.534 153 G N 1.371 110.357 108.800 0.309 0.000 2.683 153 G HA2 0.553 4.514 3.960 0.001 0.000 0.299 153 G HA3 0.553 4.514 3.960 0.001 0.000 0.299 153 G C -0.975 174.006 174.900 0.136 0.000 1.432 153 G CA -0.461 44.750 45.100 0.185 0.000 0.978 153 G HN 0.377 nan 8.290 nan 0.000 0.513 154 L N 1.562 122.841 121.223 0.094 0.000 2.303 154 L HA 0.711 5.051 4.340 0.001 0.000 0.256 154 L C -0.812 176.091 176.870 0.054 0.000 1.034 154 L CA -1.219 53.659 54.840 0.064 0.000 0.832 154 L CB 2.752 44.841 42.059 0.049 0.000 1.403 154 L HN 0.500 nan 8.230 nan 0.000 0.419 155 I N 1.170 121.766 120.570 0.044 0.000 2.619 155 I HA 0.512 4.682 4.170 0.001 0.000 0.292 155 I C -1.550 174.595 176.117 0.047 0.000 1.100 155 I CA -0.514 60.813 61.300 0.044 0.000 1.043 155 I CB 2.467 40.483 38.000 0.026 0.000 1.239 155 I HN 0.557 nan 8.210 nan 0.000 0.420 156 I N 6.546 127.158 120.570 0.069 0.000 2.441 156 I HA 0.323 4.494 4.170 0.001 0.000 0.295 156 I C -0.511 175.651 176.117 0.074 0.000 0.994 156 I CA -0.552 60.785 61.300 0.062 0.000 1.144 156 I CB 1.363 39.399 38.000 0.060 0.000 1.314 156 I HN 0.581 nan 8.210 nan 0.000 0.445 157 D N 6.771 127.200 120.400 0.049 0.000 2.346 157 D HA -0.036 4.604 4.640 0.001 0.000 0.260 157 D C 1.015 177.348 176.300 0.055 0.000 1.252 157 D CA 0.075 54.103 54.000 0.048 0.000 0.895 157 D CB 0.970 41.788 40.800 0.029 0.000 1.097 157 D HN 0.575 nan 8.370 nan 0.000 0.489 158 I N 4.662 125.283 120.570 0.084 0.000 2.657 158 I HA -0.246 3.925 4.170 0.001 0.000 0.261 158 I C 1.479 177.614 176.117 0.030 0.000 1.212 158 I CA 1.119 62.459 61.300 0.067 0.000 1.453 158 I CB -0.049 38.027 38.000 0.126 0.000 1.092 158 I HN 0.395 nan 8.210 nan 0.000 0.452 159 N N -1.225 117.493 118.700 0.030 0.000 2.414 159 N HA 0.028 4.769 4.740 0.001 0.000 0.177 159 N C 1.689 177.207 175.510 0.012 0.000 1.062 159 N CA 1.404 54.465 53.050 0.018 0.000 0.890 159 N CB 0.092 38.590 38.487 0.019 0.000 1.070 159 N HN 0.491 nan 8.380 nan 0.000 0.454 160 T N -3.517 111.046 114.554 0.015 0.000 2.971 160 T HA 0.302 4.653 4.350 0.001 0.000 0.252 160 T C 1.349 176.055 174.700 0.009 0.000 1.022 160 T CA 0.784 62.890 62.100 0.010 0.000 0.980 160 T CB 0.606 69.480 68.868 0.010 0.000 1.044 160 T HN 0.197 nan 8.240 nan 0.000 0.501 161 G N 1.872 110.679 108.800 0.013 0.000 2.162 161 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 161 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 161 G C 0.091 174.998 174.900 0.012 0.000 0.976 161 G CA 0.177 45.283 45.100 0.011 0.000 0.655 161 G HN 0.847 nan 8.290 nan 0.000 0.533 162 R N 0.183 120.691 120.500 0.013 0.000 2.389 162 R HA 0.552 4.892 4.340 0.001 0.000 0.295 162 R C 0.446 176.754 176.300 0.014 0.000 1.075 162 R CA -0.466 55.641 56.100 0.011 0.000 1.005 162 R CB 0.130 30.436 30.300 0.010 0.000 0.987 162 R HN 0.260 nan 8.270 nan 0.000 0.452 163 L N 4.550 125.779 121.223 0.010 0.000 2.312 163 L HA 0.368 4.708 4.340 0.001 0.000 0.281 163 L C 0.110 176.985 176.870 0.008 0.000 1.070 163 L CA -0.281 54.566 54.840 0.012 0.000 0.805 163 L CB 1.291 43.354 42.059 0.006 0.000 1.174 163 L HN 0.551 nan 8.230 nan 0.000 0.434 164 K N 5.722 126.131 120.400 0.014 0.000 2.450 164 K HA 0.450 4.770 4.320 0.001 0.000 0.257 164 K C -2.606 174.003 176.600 0.015 0.000 0.953 164 K CA -1.724 54.569 56.287 0.011 0.000 0.844 164 K CB 2.000 34.508 32.500 0.014 0.000 1.103 164 K HN 0.191 nan 8.250 nan 0.000 0.429 165 P HA 0.065 nan 4.420 nan 0.000 0.276 165 P C -0.040 177.278 177.300 0.031 0.000 1.235 165 P CA -0.167 62.939 63.100 0.010 0.000 0.772 165 P CB 1.076 32.764 31.700 -0.021 0.000 0.871 166 L N 2.153 123.415 121.223 0.066 0.000 2.537 166 L HA 0.261 4.602 4.340 0.001 0.000 0.224 166 L C 0.265 177.238 176.870 0.172 0.000 1.065 166 L CA 0.421 55.317 54.840 0.094 0.000 0.860 166 L CB 0.124 42.238 42.059 0.091 0.000 1.086 166 L HN 0.368 nan 8.230 nan 0.000 0.482 167 Y N 0.907 121.230 120.300 0.039 0.000 2.299 167 Y HA 0.455 5.006 4.550 0.001 0.000 0.318 167 Y C -1.721 174.240 175.900 0.103 0.000 1.205 167 Y CA -0.991 57.141 58.100 0.054 0.000 1.106 167 Y CB 0.901 39.387 38.460 0.044 0.000 1.246 167 Y HN -0.202 nan 8.280 nan 0.000 0.415 168 L N 6.160 127.061 121.223 -0.537 0.000 2.305 168 L HA 0.434 4.775 4.340 0.001 0.000 0.284 168 L C -0.252 176.345 176.870 -0.455 0.000 1.013 168 L CA -0.659 54.013 54.840 -0.281 0.000 0.819 168 L CB 1.345 43.283 42.059 -0.201 0.000 1.227 168 L HN 0.657 nan 8.230 nan 0.000 0.417 169 D N 1.695 122.107 120.400 0.019 0.000 2.430 169 D HA 0.283 4.924 4.640 0.001 0.000 0.285 169 D C 0.084 176.447 176.300 0.104 0.000 1.210 169 D CA -0.038 53.973 54.000 0.018 0.000 1.080 169 D CB 0.557 41.396 40.800 0.065 0.000 1.134 169 D HN 0.570 nan 8.370 nan 0.000 0.562 170 E N 0.000 120.256 120.200 0.093 0.000 2.725 170 E HA 0.000 4.351 4.350 0.001 0.000 0.291 170 E CA 0.000 56.449 56.400 0.081 0.000 0.976 170 E CB 0.000 29.786 29.700 0.143 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440