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 2c4w_1_A DATA FIRST_RESID -8 DATA SEQUENCE AGLVPRGSHM KILVIQGPNL NMLGHRDPRL YGMVTLDQIH EIMQTFVKQG DATA SEQUENCE NLDVELEFFQ TNFEGEIIDK IQESVGSEYE GIIINPGAFS HTSIAIADAI DATA SEQUENCE MLAGKPVIEV HLTNIQAREE FRKNSYTGAA CGGVIMGFGP LGYNMALMAM DATA SEQUENCE VNILAEMKAF QEAQKNNP 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 -8 A HA 0.000 nan 4.320 nan 0.000 0.244 -8 A C 0.000 177.583 177.584 -0.002 0.000 1.274 -8 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 -8 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 -7 G N 0.438 109.238 108.800 -0.001 0.000 2.153 -7 G HA2 -0.168 3.792 3.960 0.000 0.000 0.252 -7 G HA3 -0.168 3.792 3.960 0.000 0.000 0.252 -7 G C 0.503 175.402 174.900 -0.002 0.000 0.994 -7 G CA 0.638 45.737 45.100 -0.001 0.000 0.698 -7 G HN 1.334 nan 8.290 nan 0.000 0.521 -6 L N -0.447 120.775 121.223 -0.002 0.000 2.640 -6 L HA 0.296 4.636 4.340 0.000 0.000 0.230 -6 L C 0.465 177.333 176.870 -0.004 0.000 1.123 -6 L CA 0.032 54.870 54.840 -0.003 0.000 0.900 -6 L CB 0.750 42.807 42.059 -0.004 0.000 1.146 -6 L HN 0.113 nan 8.230 nan 0.000 0.484 -5 V N 1.049 120.962 119.914 -0.002 0.000 2.284 -5 V HA 0.320 4.440 4.120 0.000 0.000 0.274 -5 V C -2.187 173.907 176.094 -0.001 0.000 1.023 -5 V CA -1.618 60.681 62.300 -0.002 0.000 0.808 -5 V CB 0.891 32.714 31.823 0.000 0.000 1.035 -5 V HN -0.015 nan 8.190 nan 0.000 0.445 -4 P HA 0.250 nan 4.420 nan 0.000 0.270 -4 P C -0.318 176.982 177.300 0.001 0.000 1.223 -4 P CA -0.309 62.790 63.100 -0.002 0.000 0.785 -4 P CB 0.616 32.312 31.700 -0.007 0.000 0.923 -3 R N 0.651 121.153 120.500 0.004 0.000 2.297 -3 R HA 0.706 5.046 4.340 0.000 0.000 0.308 -3 R C 0.426 176.729 176.300 0.006 0.000 1.029 -3 R CA -0.189 55.917 56.100 0.010 0.000 0.929 -3 R CB 0.868 31.177 30.300 0.015 0.000 1.046 -3 R HN 0.662 nan 8.270 nan 0.000 0.461 -2 G N -0.489 108.315 108.800 0.007 0.000 2.742 -2 G HA2 0.208 4.168 3.960 0.000 0.000 0.296 -2 G HA3 0.208 4.168 3.960 0.000 0.000 0.296 -2 G C 0.327 175.241 174.900 0.022 0.000 1.436 -2 G CA -0.687 44.427 45.100 0.023 0.000 0.928 -2 G HN 0.541 nan 8.290 nan 0.000 0.520 -1 S N 0.540 116.263 115.700 0.039 0.000 2.419 -1 S HA -0.048 4.423 4.470 0.000 0.000 0.235 -1 S C 1.003 175.740 174.600 0.228 0.000 1.019 -1 S CA 1.636 59.873 58.200 0.061 0.000 0.982 -1 S CB -1.001 62.235 63.200 0.059 0.000 0.789 -1 S HN 2.328 nan 8.310 nan 0.000 0.490 0 H N -0.441 118.625 119.070 -0.006 0.000 3.770 0 H HA -0.208 4.348 4.556 0.000 0.000 0.267 0 H C -0.812 174.514 175.328 -0.004 0.000 0.747 0 H CA 0.070 56.117 56.048 -0.002 0.000 0.948 0 H CB -1.137 28.624 29.762 -0.002 0.000 1.026 0 H HN 0.351 nan 8.280 nan 0.000 0.629 1 M N 1.409 120.750 119.600 -0.433 0.000 2.311 1 M HA 0.384 4.864 4.480 0.000 0.000 0.325 1 M C -0.827 175.237 176.300 -0.394 0.000 1.061 1 M CA -0.577 54.555 55.300 -0.280 0.000 0.957 1 M CB 2.094 34.606 32.600 -0.146 0.000 1.646 1 M HN 0.429 nan 8.290 nan 0.000 0.434 2 K N 4.183 124.474 120.400 -0.181 0.000 2.339 2 K HA 0.664 4.984 4.320 0.000 0.000 0.264 2 K C -1.232 175.430 176.600 0.103 0.000 0.986 2 K CA -0.161 56.092 56.287 -0.057 0.000 0.866 2 K CB 1.625 34.072 32.500 -0.090 0.000 1.103 2 K HN 0.581 nan 8.250 nan 0.000 0.441 3 I N 3.827 124.433 120.570 0.060 0.000 2.433 3 I HA 0.271 4.441 4.170 0.000 0.000 0.292 3 I C -1.036 174.989 176.117 -0.154 0.000 1.001 3 I CA -1.246 60.047 61.300 -0.011 0.000 1.119 3 I CB 1.541 39.505 38.000 -0.060 0.000 1.289 3 I HN 0.338 nan 8.210 nan 0.000 0.438 4 L N 8.229 129.283 121.223 -0.281 0.000 2.282 4 L HA 0.553 4.893 4.340 0.000 0.000 0.288 4 L C -0.776 175.928 176.870 -0.277 0.000 1.033 4 L CA -0.262 54.273 54.840 -0.509 0.000 0.807 4 L CB 1.514 43.131 42.059 -0.735 0.000 1.209 4 L HN 0.315 nan 8.230 nan 0.000 0.423 5 V N 7.134 126.887 119.914 -0.268 0.000 2.357 5 V HA 0.448 4.568 4.120 0.000 0.000 0.284 5 V C 0.096 176.210 176.094 0.033 0.000 1.018 5 V CA -0.364 61.889 62.300 -0.079 0.000 0.841 5 V CB 1.148 32.933 31.823 -0.062 0.000 0.991 5 V HN 0.606 nan 8.190 nan 0.000 0.437 6 I N 5.082 125.711 120.570 0.098 0.000 2.362 6 I HA 0.441 4.611 4.170 0.000 0.000 0.289 6 I C -0.351 175.873 176.117 0.178 0.000 0.994 6 I CA -0.466 60.941 61.300 0.178 0.000 1.158 6 I CB 1.649 39.751 38.000 0.169 0.000 1.315 6 I HN 0.480 nan 8.210 nan 0.000 0.451 7 Q N 5.070 124.970 119.800 0.167 0.000 2.322 7 Q HA 0.475 4.816 4.340 0.000 0.000 0.265 7 Q C 0.151 176.194 176.000 0.072 0.000 0.985 7 Q CA -0.428 55.455 55.803 0.134 0.000 0.849 7 Q CB 2.622 31.442 28.738 0.137 0.000 1.274 7 Q HN 0.841 nan 8.270 nan 0.000 0.449 8 G N 2.705 111.540 108.800 0.059 0.000 2.574 8 G HA2 0.466 4.426 3.960 0.000 0.000 0.248 8 G HA3 0.466 4.426 3.960 0.000 0.000 0.248 8 G C -2.381 172.467 174.900 -0.085 0.000 1.422 8 G CA -1.046 44.063 45.100 0.015 0.000 1.051 8 G HN 0.361 nan 8.290 nan 0.000 0.560 9 P HA 0.080 nan 4.420 nan 0.000 0.269 9 P C -0.239 176.968 177.300 -0.155 0.000 1.209 9 P CA 0.107 63.048 63.100 -0.264 0.000 0.776 9 P CB 0.903 32.257 31.700 -0.577 0.000 0.876 10 N N -0.136 118.507 118.700 -0.095 0.000 2.951 10 N HA -0.185 4.556 4.740 0.000 0.000 0.218 10 N C 1.217 176.714 175.510 -0.020 0.000 0.858 10 N CA 1.190 54.210 53.050 -0.050 0.000 1.050 10 N CB -1.933 36.525 38.487 -0.049 0.000 1.012 10 N HN 0.379 nan 8.380 nan 0.000 0.611 11 L N 1.882 123.093 121.223 -0.020 0.000 2.187 11 L HA -0.136 4.204 4.340 0.000 0.000 0.213 11 L C 2.135 178.996 176.870 -0.015 0.000 1.100 11 L CA 1.722 56.560 54.840 -0.003 0.000 0.765 11 L CB -0.469 41.596 42.059 0.012 0.000 0.904 11 L HN 0.390 nan 8.230 nan 0.000 0.437 12 N N -0.198 118.493 118.700 -0.015 0.000 2.443 12 N HA -0.203 4.537 4.740 0.000 0.000 0.184 12 N C 1.349 176.898 175.510 0.066 0.000 1.037 12 N CA 1.161 54.211 53.050 -0.001 0.000 0.896 12 N CB -0.181 38.300 38.487 -0.010 0.000 0.959 12 N HN 0.332 nan 8.380 nan 0.000 0.442 13 M N 0.383 120.023 119.600 0.066 0.000 2.495 13 M HA 0.258 4.738 4.480 0.000 0.000 0.237 13 M C 0.344 176.708 176.300 0.107 0.000 1.131 13 M CA -0.406 54.976 55.300 0.137 0.000 1.032 13 M CB -0.534 32.105 32.600 0.066 0.000 1.513 13 M HN 0.027 nan 8.290 nan 0.000 0.488 14 L N 1.127 122.361 121.223 0.019 0.000 2.578 14 L HA 0.051 4.391 4.340 0.000 0.000 0.279 14 L C 1.430 178.153 176.870 -0.246 0.000 1.227 14 L CA 0.849 55.651 54.840 -0.064 0.000 0.900 14 L CB -0.195 41.832 42.059 -0.053 0.000 1.144 14 L HN 0.724 nan 8.230 nan 0.000 0.496 15 G N 1.735 110.393 108.800 -0.237 0.000 2.159 15 G HA2 -0.254 3.706 3.960 0.000 0.000 0.256 15 G HA3 -0.254 3.706 3.960 0.000 0.000 0.256 15 G C 0.691 175.291 174.900 -0.500 0.000 0.977 15 G CA 0.220 45.108 45.100 -0.352 0.000 0.652 15 G HN 0.814 nan 8.290 nan 0.000 0.531 16 H N -1.103 117.952 119.070 -0.024 0.000 2.800 16 H HA 0.204 4.760 4.556 0.000 0.000 0.257 16 H C 2.479 177.794 175.328 -0.023 0.000 0.967 16 H CA 1.056 57.090 56.048 -0.023 0.000 1.192 16 H CB 0.297 30.044 29.762 -0.024 0.000 1.441 16 H HN 0.385 nan 8.280 nan 0.000 0.461 17 R N 0.495 121.031 120.500 0.060 0.000 2.167 17 R HA 0.256 4.596 4.340 0.000 0.000 0.195 17 R C -0.113 176.176 176.300 -0.019 0.000 1.027 17 R CA 0.372 56.483 56.100 0.020 0.000 1.114 17 R CB 0.305 30.617 30.300 0.020 0.000 1.075 17 R HN 0.200 nan 8.270 nan 0.000 0.538 18 D N 0.067 120.444 120.400 -0.039 0.000 2.652 18 D HA 0.362 5.002 4.640 0.000 0.000 0.285 18 D C -2.850 173.397 176.300 -0.088 0.000 1.173 18 D CA -1.573 52.381 54.000 -0.075 0.000 0.981 18 D CB 3.089 43.837 40.800 -0.086 0.000 1.440 18 D HN -0.153 nan 8.370 nan 0.000 0.485 19 P HA 0.244 nan 4.420 nan 0.000 0.298 19 P C 0.019 177.230 177.300 -0.148 0.000 1.365 19 P CA -0.230 62.755 63.100 -0.193 0.000 0.835 19 P CB 1.062 32.550 31.700 -0.353 0.000 0.948 20 R N 2.979 123.403 120.500 -0.128 0.000 2.200 20 R HA -0.096 4.244 4.340 0.000 0.000 0.234 20 R C 2.243 178.455 176.300 -0.147 0.000 1.127 20 R CA 2.173 58.211 56.100 -0.102 0.000 0.989 20 R CB -1.974 28.279 30.300 -0.079 0.000 0.869 20 R HN 0.468 nan 8.270 nan 0.000 0.459 21 L N -1.235 119.825 121.223 -0.273 0.000 2.187 21 L HA 0.077 4.417 4.340 0.000 0.000 0.213 21 L C 2.152 178.726 176.870 -0.493 0.000 1.100 21 L CA 2.071 56.646 54.840 -0.442 0.000 0.765 21 L CB -1.167 40.486 42.059 -0.677 0.000 0.904 21 L HN 0.764 nan 8.230 nan 0.000 0.437 22 Y N -1.203 119.085 120.300 -0.019 0.000 2.719 22 Y HA 0.514 5.064 4.550 0.000 0.000 0.251 22 Y C 1.538 177.422 175.900 -0.026 0.000 1.159 22 Y CA -0.237 57.853 58.100 -0.016 0.000 1.166 22 Y CB 0.278 38.731 38.460 -0.012 0.000 1.219 22 Y HN 0.289 nan 8.280 nan 0.000 0.551 23 G N 1.156 109.976 108.800 0.034 0.000 2.272 23 G HA2 -0.112 3.848 3.960 0.000 0.000 0.280 23 G HA3 -0.112 3.848 3.960 0.000 0.000 0.280 23 G C 0.636 175.535 174.900 -0.003 0.000 1.067 23 G CA 0.431 45.538 45.100 0.011 0.000 0.902 23 G HN 1.204 nan 8.290 nan 0.000 0.500 24 M N -3.489 116.096 119.600 -0.025 0.000 2.936 24 M HA -0.005 4.475 4.480 0.000 0.000 0.216 24 M C 0.953 177.212 176.300 -0.070 0.000 0.544 24 M CA 1.496 56.758 55.300 -0.064 0.000 0.774 24 M CB -2.575 29.989 32.600 -0.061 0.000 2.799 24 M HN 1.720 nan 8.290 nan 0.000 0.474 25 V N 2.951 122.856 119.914 -0.014 0.000 2.599 25 V HA 0.493 4.613 4.120 0.000 0.000 0.300 25 V C 1.387 177.421 176.094 -0.099 0.000 1.034 25 V CA 0.584 62.865 62.300 -0.030 0.000 1.115 25 V CB 1.034 32.878 31.823 0.034 0.000 0.934 25 V HN 1.275 nan 8.190 nan 0.000 0.485 26 T N 2.616 117.080 114.554 -0.151 0.000 2.912 26 T HA 0.421 4.771 4.350 0.000 0.000 0.280 26 T C 0.854 175.426 174.700 -0.212 0.000 0.989 26 T CA -0.662 61.316 62.100 -0.202 0.000 0.995 26 T CB 1.351 70.110 68.868 -0.181 0.000 1.077 26 T HN 0.306 nan 8.240 nan 0.000 0.531 27 L N 0.721 121.805 121.223 -0.231 0.000 2.046 27 L HA -0.012 4.328 4.340 0.000 0.000 0.208 27 L C 2.022 178.523 176.870 -0.615 0.000 1.077 27 L CA 1.968 56.567 54.840 -0.403 0.000 0.747 27 L CB -1.071 40.796 42.059 -0.320 0.000 0.896 27 L HN 0.731 nan 8.230 nan 0.000 0.432 28 D N -0.777 119.398 120.400 -0.375 0.000 2.123 28 D HA -0.233 4.408 4.640 0.000 0.000 0.196 28 D C 2.187 178.315 176.300 -0.287 0.000 0.992 28 D CA 1.321 55.133 54.000 -0.313 0.000 0.833 28 D CB -0.093 40.625 40.800 -0.137 0.000 0.954 28 D HN 0.534 nan 8.370 nan 0.000 0.455 29 Q N -0.037 119.627 119.800 -0.227 0.000 2.084 29 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 29 Q C 2.505 178.387 176.000 -0.197 0.000 0.978 29 Q CA 0.736 56.438 55.803 -0.169 0.000 0.844 29 Q CB -0.048 28.617 28.738 -0.122 0.000 0.898 29 Q HN 0.369 nan 8.270 nan 0.000 0.426 30 I N -0.063 120.331 120.570 -0.294 0.000 2.208 30 I HA -0.332 3.838 4.170 0.000 0.000 0.245 30 I C 1.952 177.925 176.117 -0.240 0.000 1.097 30 I CA 1.528 62.645 61.300 -0.305 0.000 1.363 30 I CB -0.429 37.290 38.000 -0.467 0.000 1.051 30 I HN 0.338 nan 8.210 nan 0.000 0.413 31 H N 0.245 119.060 119.070 -0.425 0.000 2.389 31 H HA -0.137 4.419 4.556 0.000 0.000 0.299 31 H C 2.169 177.261 175.328 -0.393 0.000 1.081 31 H CA 1.029 56.664 56.048 -0.688 0.000 1.345 31 H CB 0.066 29.030 29.762 -1.330 0.000 1.393 31 H HN 0.396 nan 8.280 nan 0.000 0.520 32 E N 0.807 120.921 120.200 -0.144 0.000 2.077 32 E HA -0.159 4.191 4.350 0.000 0.000 0.193 32 E C 2.131 178.739 176.600 0.014 0.000 0.989 32 E CA 0.968 57.339 56.400 -0.047 0.000 0.800 32 E CB -0.006 29.663 29.700 -0.051 0.000 0.746 32 E HN 0.460 nan 8.360 nan 0.000 0.452 33 I N 0.703 121.270 120.570 -0.004 0.000 2.208 33 I HA -0.335 3.835 4.170 0.000 0.000 0.245 33 I C 2.453 178.637 176.117 0.111 0.000 1.097 33 I CA 1.240 62.565 61.300 0.041 0.000 1.363 33 I CB -0.179 37.821 38.000 0.001 0.000 1.051 33 I HN 0.183 nan 8.210 nan 0.000 0.413 34 M N -0.489 119.180 119.600 0.115 0.000 2.117 34 M HA -0.258 4.222 4.480 0.000 0.000 0.262 34 M C 2.339 178.791 176.300 0.253 0.000 1.065 34 M CA 1.831 57.247 55.300 0.194 0.000 1.114 34 M CB -0.466 32.285 32.600 0.252 0.000 1.361 34 M HN 0.239 nan 8.290 nan 0.000 0.408 35 Q N -0.588 119.350 119.800 0.231 0.000 2.124 35 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 35 Q C 2.012 178.107 176.000 0.159 0.000 0.977 35 Q CA 1.842 57.768 55.803 0.206 0.000 0.850 35 Q CB -0.271 28.579 28.738 0.187 0.000 0.901 35 Q HN 0.504 nan 8.270 nan 0.000 0.429 36 T N 0.744 115.382 114.554 0.140 0.000 2.788 36 T HA -0.151 4.199 4.350 0.000 0.000 0.268 36 T C 1.320 176.098 174.700 0.130 0.000 1.044 36 T CA 0.945 63.111 62.100 0.110 0.000 1.139 36 T CB -0.351 68.570 68.868 0.089 0.000 0.867 36 T HN 0.245 nan 8.240 nan 0.000 0.454 37 F N 1.745 121.720 119.950 0.042 0.000 2.126 37 F HA -0.166 4.361 4.527 0.000 0.000 0.299 37 F C 2.258 178.078 175.800 0.034 0.000 1.096 37 F CA 0.939 58.960 58.000 0.036 0.000 1.255 37 F CB -0.558 38.468 39.000 0.042 0.000 0.997 37 F HN -0.092 nan 8.300 nan 0.000 0.479 38 V N 0.678 120.702 119.914 0.183 0.000 2.295 38 V HA -0.344 3.776 4.120 0.000 0.000 0.246 38 V C 2.506 178.597 176.094 -0.005 0.000 1.049 38 V CA 2.389 64.740 62.300 0.085 0.000 1.024 38 V CB -0.740 31.160 31.823 0.128 0.000 0.648 38 V HN 0.332 nan 8.190 nan 0.000 0.447 39 K N -0.273 120.138 120.400 0.019 0.000 2.002 39 K HA -0.252 4.068 4.320 0.000 0.000 0.209 39 K C 2.247 178.820 176.600 -0.045 0.000 1.048 39 K CA 1.947 58.234 56.287 0.001 0.000 0.930 39 K CB -0.218 32.296 32.500 0.023 0.000 0.714 39 K HN 0.507 nan 8.250 nan 0.000 0.438 40 Q N -0.839 118.915 119.800 -0.077 0.000 2.181 40 Q HA -0.117 4.223 4.340 0.000 0.000 0.205 40 Q C 1.822 177.724 176.000 -0.164 0.000 0.980 40 Q CA 1.373 57.108 55.803 -0.113 0.000 0.862 40 Q CB -0.072 28.591 28.738 -0.125 0.000 0.905 40 Q HN 0.524 nan 8.270 nan 0.000 0.429 41 G N 0.327 108.985 108.800 -0.235 0.000 3.042 41 G HA2 -0.111 3.849 3.960 0.000 0.000 0.212 41 G HA3 -0.111 3.849 3.960 0.000 0.000 0.212 41 G C 0.311 175.146 174.900 -0.110 0.000 1.166 41 G CA -0.053 44.916 45.100 -0.218 0.000 0.767 41 G HN 0.365 nan 8.290 nan 0.000 0.546 42 N N -0.881 117.775 118.700 -0.073 0.000 2.721 42 N HA -0.163 4.577 4.740 0.000 0.000 0.249 42 N C -0.060 175.441 175.510 -0.015 0.000 1.072 42 N CA 0.342 53.373 53.050 -0.032 0.000 0.710 42 N CB -1.610 36.861 38.487 -0.027 0.000 0.993 42 N HN 0.348 nan 8.380 nan 0.000 0.547 43 L N -0.223 120.991 121.223 -0.015 0.000 2.375 43 L HA 0.297 4.637 4.340 0.000 0.000 0.271 43 L C 0.493 177.385 176.870 0.037 0.000 1.107 43 L CA -0.624 54.221 54.840 0.007 0.000 0.806 43 L CB 0.611 42.675 42.059 0.008 0.000 1.146 43 L HN 0.010 nan 8.230 nan 0.000 0.447 44 D N 2.068 122.499 120.400 0.052 0.000 2.767 44 D HA 0.298 4.938 4.640 0.000 0.000 0.241 44 D C -0.811 175.503 176.300 0.023 0.000 1.187 44 D CA 0.266 54.336 54.000 0.116 0.000 0.999 44 D CB 0.530 41.423 40.800 0.154 0.000 1.042 44 D HN -0.002 nan 8.370 nan 0.000 0.510 45 V N 0.957 120.859 119.914 -0.020 0.000 2.588 45 V HA 0.310 4.430 4.120 0.000 0.000 0.304 45 V C -0.015 176.011 176.094 -0.114 0.000 1.042 45 V CA -0.984 61.223 62.300 -0.155 0.000 0.877 45 V CB 2.555 34.352 31.823 -0.044 0.000 0.996 45 V HN 0.170 nan 8.190 nan 0.000 0.425 46 E N 4.346 124.408 120.200 -0.230 0.000 2.133 46 E HA 0.589 4.939 4.350 0.000 0.000 0.274 46 E C -1.475 175.081 176.600 -0.074 0.000 0.930 46 E CA -0.553 55.815 56.400 -0.054 0.000 0.770 46 E CB 1.288 31.000 29.700 0.020 0.000 1.104 46 E HN 0.594 nan 8.360 nan 0.000 0.403 47 L N 3.875 125.036 121.223 -0.104 0.000 2.309 47 L HA 0.454 4.794 4.340 0.000 0.000 0.282 47 L C 0.040 176.636 176.870 -0.457 0.000 1.036 47 L CA -0.546 54.089 54.840 -0.341 0.000 0.806 47 L CB 1.582 43.370 42.059 -0.451 0.000 1.220 47 L HN 0.601 nan 8.230 nan 0.000 0.429 48 E N 2.571 122.445 120.200 -0.544 0.000 2.187 48 E HA 0.505 4.855 4.350 0.000 0.000 0.268 48 E C -1.678 174.498 176.600 -0.706 0.000 0.896 48 E CA -0.626 55.500 56.400 -0.457 0.000 0.766 48 E CB 1.464 31.040 29.700 -0.207 0.000 1.142 48 E HN 0.310 nan 8.360 nan 0.000 0.408 49 F N 3.711 123.590 119.950 -0.118 0.000 2.469 49 F HA 0.556 5.083 4.527 0.000 0.000 0.332 49 F C -0.513 175.308 175.800 0.036 0.000 1.103 49 F CA -0.924 56.955 58.000 -0.201 0.000 0.979 49 F CB 1.341 40.051 39.000 -0.485 0.000 1.137 49 F HN 0.365 nan 8.300 nan 0.000 0.463 50 F N 3.509 123.493 119.950 0.057 0.000 2.588 50 F HA 0.378 4.905 4.527 0.000 0.000 0.318 50 F C -1.359 174.507 175.800 0.110 0.000 1.155 50 F CA -0.444 57.594 58.000 0.065 0.000 0.967 50 F CB 1.459 40.460 39.000 0.001 0.000 1.236 50 F HN 0.394 nan 8.300 nan 0.000 0.455 51 Q N 4.180 123.686 119.800 -0.490 0.000 2.365 51 Q HA 0.603 4.944 4.340 0.000 0.000 0.269 51 Q C -1.616 174.008 176.000 -0.628 0.000 1.061 51 Q CA -0.274 55.306 55.803 -0.371 0.000 0.816 51 Q CB 2.425 31.093 28.738 -0.117 0.000 1.325 51 Q HN 0.885 nan 8.270 nan 0.000 0.446 52 T N 1.936 116.304 114.554 -0.309 0.000 2.885 52 T HA 0.394 4.744 4.350 0.000 0.000 0.322 52 T C -0.434 174.326 174.700 0.100 0.000 1.387 52 T CA -0.480 61.565 62.100 -0.093 0.000 1.041 52 T CB 0.830 69.687 68.868 -0.019 0.000 1.287 52 T HN 0.601 nan 8.240 nan 0.000 0.491 53 N N 1.561 120.380 118.700 0.198 0.000 2.322 53 N HA 0.201 4.941 4.740 0.000 0.000 0.194 53 N C -0.828 174.795 175.510 0.188 0.000 1.126 53 N CA 0.199 53.307 53.050 0.096 0.000 0.845 53 N CB 0.058 38.521 38.487 -0.041 0.000 0.976 53 N HN 0.433 nan 8.380 nan 0.000 0.475 54 F N 0.809 120.909 119.950 0.250 0.000 2.411 54 F HA 0.239 4.766 4.527 0.000 0.000 0.352 54 F C 1.778 177.705 175.800 0.211 0.000 1.123 54 F CA -1.169 56.968 58.000 0.229 0.000 1.044 54 F CB 1.629 40.711 39.000 0.136 0.000 1.135 54 F HN -0.066 nan 8.300 nan 0.000 0.461 55 E N 2.711 122.966 120.200 0.091 0.000 2.070 55 E HA -0.187 4.163 4.350 0.000 0.000 0.197 55 E C 2.195 178.808 176.600 0.023 0.000 1.004 55 E CA 1.730 58.001 56.400 -0.215 0.000 0.805 55 E CB -0.158 29.179 29.700 -0.605 0.000 0.744 55 E HN 0.937 nan 8.360 nan 0.000 0.451 56 G N 0.389 109.242 108.800 0.089 0.000 2.432 56 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 56 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 56 G C 1.281 176.246 174.900 0.108 0.000 1.135 56 G CA 0.800 45.951 45.100 0.085 0.000 0.767 56 G HN 0.340 nan 8.290 nan 0.000 0.550 57 E N -0.054 120.262 120.200 0.193 0.000 2.107 57 E HA -0.012 4.338 4.350 0.000 0.000 0.191 57 E C 2.475 179.233 176.600 0.263 0.000 0.982 57 E CA 0.314 56.843 56.400 0.215 0.000 0.809 57 E CB -0.084 29.795 29.700 0.297 0.000 0.756 57 E HN 0.482 nan 8.360 nan 0.000 0.459 58 I N 1.081 121.820 120.570 0.282 0.000 2.179 58 I HA -0.286 3.884 4.170 0.000 0.000 0.242 58 I C 2.366 178.549 176.117 0.111 0.000 1.088 58 I CA 1.158 62.602 61.300 0.239 0.000 1.357 58 I CB -0.241 37.904 38.000 0.242 0.000 1.051 58 I HN 0.096 nan 8.210 nan 0.000 0.409 59 I N 0.520 121.132 120.570 0.071 0.000 2.179 59 I HA -0.291 3.879 4.170 0.000 0.000 0.242 59 I C 2.091 178.210 176.117 0.003 0.000 1.088 59 I CA 1.335 62.651 61.300 0.025 0.000 1.357 59 I CB -0.542 37.462 38.000 0.007 0.000 1.051 59 I HN 0.202 nan 8.210 nan 0.000 0.409 60 D N 0.949 121.349 120.400 0.001 0.000 2.116 60 D HA -0.228 4.412 4.640 0.000 0.000 0.193 60 D C 2.090 178.343 176.300 -0.079 0.000 0.998 60 D CA 1.351 55.331 54.000 -0.035 0.000 0.836 60 D CB -0.176 40.601 40.800 -0.038 0.000 0.951 60 D HN 0.078 nan 8.370 nan 0.000 0.449 61 K N 0.462 120.792 120.400 -0.116 0.000 2.057 61 K HA 0.014 4.334 4.320 0.000 0.000 0.206 61 K C 2.056 178.581 176.600 -0.126 0.000 1.050 61 K CA 0.633 56.786 56.287 -0.224 0.000 0.935 61 K CB -0.403 31.868 32.500 -0.383 0.000 0.715 61 K HN 0.149 nan 8.250 nan 0.000 0.439 62 I N 0.591 121.126 120.570 -0.059 0.000 2.226 62 I HA -0.330 3.840 4.170 0.000 0.000 0.245 62 I C 2.325 178.426 176.117 -0.027 0.000 1.100 62 I CA 1.391 62.671 61.300 -0.034 0.000 1.374 62 I CB -0.251 37.746 38.000 -0.006 0.000 1.057 62 I HN 0.293 nan 8.210 nan 0.000 0.413 63 Q N 0.426 120.209 119.800 -0.028 0.000 2.124 63 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 63 Q C 2.030 178.018 176.000 -0.019 0.000 0.977 63 Q CA 1.419 57.209 55.803 -0.021 0.000 0.850 63 Q CB -0.111 28.614 28.738 -0.021 0.000 0.901 63 Q HN 0.529 nan 8.270 nan 0.000 0.429 64 E N 0.246 120.426 120.200 -0.034 0.000 2.268 64 E HA -0.144 4.206 4.350 0.000 0.000 0.195 64 E C 2.055 178.669 176.600 0.022 0.000 0.995 64 E CA 1.173 57.559 56.400 -0.023 0.000 0.836 64 E CB 0.048 29.714 29.700 -0.056 0.000 0.763 64 E HN 0.283 nan 8.360 nan 0.000 0.491 65 S N -0.195 115.524 115.700 0.033 0.000 2.436 65 S HA -0.052 4.418 4.470 0.000 0.000 0.228 65 S C 2.073 176.712 174.600 0.066 0.000 1.014 65 S CA 0.388 58.654 58.200 0.110 0.000 0.950 65 S CB -0.078 63.168 63.200 0.076 0.000 0.784 65 S HN 0.040 nan 8.310 nan 0.000 0.504 66 V N 1.841 121.770 119.914 0.026 0.000 2.261 66 V HA 0.066 4.186 4.120 0.000 0.000 0.246 66 V C 1.850 177.948 176.094 0.007 0.000 1.047 66 V CA 1.638 63.946 62.300 0.012 0.000 1.015 66 V CB -1.313 30.511 31.823 0.001 0.000 0.642 66 V HN 0.684 nan 8.190 nan 0.000 0.446 67 G N -0.321 108.480 108.800 0.002 0.000 2.696 67 G HA2 0.473 4.433 3.960 0.000 0.000 0.329 67 G HA3 0.473 4.433 3.960 0.000 0.000 0.329 67 G C -0.251 174.644 174.900 -0.008 0.000 0.973 67 G CA 0.659 45.755 45.100 -0.006 0.000 1.257 67 G HN 0.464 nan 8.290 nan 0.000 0.456 68 S N 2.574 118.263 115.700 -0.017 0.000 2.654 68 S HA 0.024 4.494 4.470 0.000 0.000 0.319 68 S C 0.698 175.240 174.600 -0.097 0.000 0.523 68 S CA 0.787 58.957 58.200 -0.050 0.000 0.618 68 S CB -1.076 62.105 63.200 -0.032 0.000 0.948 68 S HN 1.788 nan 8.310 nan 0.000 0.604 69 E N 1.830 121.948 120.200 -0.137 0.000 5.279 69 E HA -0.332 4.018 4.350 0.000 0.000 0.177 69 E C -0.541 175.883 176.600 -0.293 0.000 1.169 69 E CA 2.266 58.519 56.400 -0.244 0.000 1.892 69 E CB -1.899 27.584 29.700 -0.363 0.000 1.841 69 E HN 0.776 nan 8.360 nan 0.000 0.361 70 Y N 2.042 122.318 120.300 -0.040 0.000 2.402 70 Y HA 0.212 4.762 4.550 0.000 0.000 0.333 70 Y C 1.689 177.561 175.900 -0.047 0.000 1.076 70 Y CA 0.523 58.591 58.100 -0.053 0.000 1.299 70 Y CB 0.874 39.296 38.460 -0.064 0.000 1.197 70 Y HN 0.115 nan 8.280 nan 0.000 0.517 71 E N 1.947 122.203 120.200 0.094 0.000 2.250 71 E HA 0.154 4.504 4.350 0.000 0.000 0.192 71 E C 0.749 177.367 176.600 0.030 0.000 0.986 71 E CA 0.338 56.758 56.400 0.034 0.000 0.849 71 E CB 0.453 30.155 29.700 0.004 0.000 0.797 71 E HN 0.812 nan 8.360 nan 0.000 0.482 72 G N 0.242 109.066 108.800 0.040 0.000 2.677 72 G HA2 0.596 4.556 3.960 0.000 0.000 0.291 72 G HA3 0.596 4.556 3.960 0.000 0.000 0.291 72 G C -1.480 173.412 174.900 -0.013 0.000 1.435 72 G CA -0.777 44.327 45.100 0.007 0.000 0.826 72 G HN -0.033 nan 8.290 nan 0.000 0.491 73 I N 0.489 121.043 120.570 -0.026 0.000 2.498 73 I HA 0.440 4.610 4.170 0.000 0.000 0.290 73 I C -0.643 175.455 176.117 -0.030 0.000 1.032 73 I CA -0.766 60.506 61.300 -0.047 0.000 1.073 73 I CB 2.363 40.339 38.000 -0.040 0.000 1.251 73 I HN 0.200 nan 8.210 nan 0.000 0.426 74 I N 6.769 127.323 120.570 -0.026 0.000 2.339 74 I HA 0.473 4.643 4.170 0.000 0.000 0.290 74 I C -0.563 175.573 176.117 0.032 0.000 0.994 74 I CA -0.414 60.888 61.300 0.002 0.000 1.191 74 I CB 1.797 39.818 38.000 0.035 0.000 1.343 74 I HN 0.442 nan 8.210 nan 0.000 0.458 75 I N 6.574 127.150 120.570 0.010 0.000 2.582 75 I HA 0.400 4.570 4.170 0.000 0.000 0.292 75 I C -1.068 175.029 176.117 -0.033 0.000 1.066 75 I CA -0.480 60.837 61.300 0.029 0.000 1.053 75 I CB 1.763 39.782 38.000 0.031 0.000 1.241 75 I HN 0.489 nan 8.210 nan 0.000 0.421 76 N N 8.666 127.370 118.700 0.008 0.000 2.706 76 N HA 0.451 5.191 4.740 0.000 0.000 0.240 76 N C -2.329 173.163 175.510 -0.031 0.000 1.039 76 N CA -2.391 50.590 53.050 -0.116 0.000 0.888 76 N CB 1.552 40.025 38.487 -0.022 0.000 1.128 76 N HN 0.284 nan 8.380 nan 0.000 0.512 77 P HA 0.132 nan 4.420 nan 0.000 0.242 77 P C 0.849 178.179 177.300 0.051 0.000 1.197 77 P CA 0.393 63.551 63.100 0.097 0.000 0.765 77 P CB 0.012 31.806 31.700 0.158 0.000 0.936 78 G N 1.035 109.871 108.800 0.059 0.000 2.614 78 G HA2 -0.379 3.581 3.960 0.000 0.000 0.303 78 G HA3 -0.379 3.581 3.960 0.000 0.000 0.303 78 G C 1.317 176.239 174.900 0.036 0.000 1.270 78 G CA 0.548 45.703 45.100 0.091 0.000 0.988 78 G HN 0.347 nan 8.290 nan 0.000 0.551 79 A N -0.788 122.014 122.820 -0.031 0.000 2.070 79 A HA 0.257 4.577 4.320 0.000 0.000 0.220 79 A C 2.224 179.870 177.584 0.103 0.000 1.159 79 A CA 2.144 54.226 52.037 0.074 0.000 0.656 79 A CB -0.481 18.548 19.000 0.049 0.000 0.800 79 A HN 0.727 nan 8.150 nan 0.000 0.453 80 F N 0.833 120.804 119.950 0.035 0.000 2.451 80 F HA -0.168 4.359 4.527 0.000 0.000 0.299 80 F C 2.771 178.567 175.800 -0.007 0.000 1.101 80 F CA 0.558 58.580 58.000 0.036 0.000 1.436 80 F CB -0.090 38.940 39.000 0.050 0.000 1.074 80 F HN 0.414 nan 8.300 nan 0.000 0.553 81 S N -0.369 115.344 115.700 0.020 0.000 2.383 81 S HA -0.249 4.221 4.470 0.000 0.000 0.229 81 S C 1.532 176.087 174.600 -0.075 0.000 1.030 81 S CA 1.428 59.587 58.200 -0.068 0.000 1.002 81 S CB -0.774 62.337 63.200 -0.148 0.000 0.829 81 S HN 0.456 nan 8.310 nan 0.000 0.467 82 H N 1.400 120.589 119.070 0.199 0.000 2.548 82 H HA 0.176 4.732 4.556 0.000 0.000 0.268 82 H C 2.090 177.556 175.328 0.231 0.000 0.975 82 H CA 1.536 57.657 56.048 0.122 0.000 1.195 82 H CB -0.257 29.577 29.762 0.121 0.000 1.397 82 H HN 0.815 nan 8.280 nan 0.000 0.572 83 T N -3.693 111.107 114.554 0.411 0.000 2.980 83 T HA 0.083 4.433 4.350 0.000 0.000 0.252 83 T C 1.106 175.960 174.700 0.256 0.000 0.962 83 T CA -0.141 62.196 62.100 0.395 0.000 0.932 83 T CB -0.119 68.906 68.868 0.263 0.000 1.188 83 T HN 0.042 nan 8.240 nan 0.000 0.500 84 S N 1.408 117.227 115.700 0.199 0.000 3.036 84 S HA 0.389 4.859 4.470 0.000 0.000 0.301 84 S C 1.184 175.738 174.600 -0.075 0.000 1.205 84 S CA -0.640 57.566 58.200 0.010 0.000 0.999 84 S CB -0.996 62.193 63.200 -0.019 0.000 1.337 84 S HN 0.414 nan 8.310 nan 0.000 0.515 85 I N 3.685 124.084 120.570 -0.284 0.000 2.286 85 I HA -0.183 3.987 4.170 0.000 0.000 0.248 85 I C 2.634 178.654 176.117 -0.161 0.000 1.115 85 I CA 1.337 62.422 61.300 -0.359 0.000 1.392 85 I CB -0.422 37.316 38.000 -0.437 0.000 1.065 85 I HN 0.700 nan 8.210 nan 0.000 0.418 86 A N 1.094 123.839 122.820 -0.125 0.000 1.902 86 A HA -0.154 4.166 4.320 0.000 0.000 0.217 86 A C 2.305 179.858 177.584 -0.051 0.000 1.181 86 A CA 1.494 53.481 52.037 -0.083 0.000 0.623 86 A CB -0.758 18.191 19.000 -0.084 0.000 0.818 86 A HN 0.373 nan 8.150 nan 0.000 0.443 87 I N -0.250 120.296 120.570 -0.040 0.000 2.252 87 I HA -0.258 3.912 4.170 0.000 0.000 0.245 87 I C 2.976 179.105 176.117 0.019 0.000 1.102 87 I CA 0.952 62.254 61.300 0.003 0.000 1.385 87 I CB -0.349 37.674 38.000 0.038 0.000 1.064 87 I HN 0.351 nan 8.210 nan 0.000 0.414 88 A N 0.652 123.487 122.820 0.024 0.000 1.908 88 A HA -0.273 4.048 4.320 0.000 0.000 0.218 88 A C 1.954 179.547 177.584 0.015 0.000 1.181 88 A CA 2.289 54.350 52.037 0.040 0.000 0.627 88 A CB -0.657 18.384 19.000 0.069 0.000 0.818 88 A HN 0.356 nan 8.150 nan 0.000 0.445 89 D N -0.106 120.286 120.400 -0.013 0.000 2.144 89 D HA -0.028 4.612 4.640 0.000 0.000 0.199 89 D C 2.224 178.520 176.300 -0.007 0.000 0.984 89 D CA 1.446 55.437 54.000 -0.015 0.000 0.834 89 D CB -0.452 40.329 40.800 -0.032 0.000 0.955 89 D HN 0.437 nan 8.370 nan 0.000 0.465 90 A N 0.645 123.462 122.820 -0.006 0.000 1.933 90 A HA -0.139 4.181 4.320 0.000 0.000 0.218 90 A C 2.359 179.945 177.584 0.004 0.000 1.175 90 A CA 0.870 52.906 52.037 -0.002 0.000 0.628 90 A CB -0.670 18.329 19.000 -0.000 0.000 0.814 90 A HN 0.198 nan 8.150 nan 0.000 0.444 91 I N -0.912 119.666 120.570 0.012 0.000 2.179 91 I HA -0.273 3.897 4.170 0.000 0.000 0.242 91 I C 2.680 178.803 176.117 0.010 0.000 1.088 91 I CA 1.114 62.423 61.300 0.015 0.000 1.357 91 I CB -0.309 37.707 38.000 0.026 0.000 1.051 91 I HN 0.271 nan 8.210 nan 0.000 0.409 92 M N 0.108 119.715 119.600 0.011 0.000 2.106 92 M HA -0.188 4.292 4.480 0.000 0.000 0.259 92 M C 1.833 178.134 176.300 0.002 0.000 1.068 92 M CA 1.842 57.147 55.300 0.008 0.000 1.100 92 M CB -0.630 31.975 32.600 0.008 0.000 1.351 92 M HN 0.251 nan 8.290 nan 0.000 0.404 93 L N -1.334 119.889 121.223 -0.001 0.000 2.872 93 L HA 0.215 4.555 4.340 0.000 0.000 0.245 93 L C 1.892 178.759 176.870 -0.004 0.000 1.211 93 L CA -0.387 54.450 54.840 -0.004 0.000 1.013 93 L CB -0.510 41.546 42.059 -0.005 0.000 1.326 93 L HN 0.087 nan 8.230 nan 0.000 0.525 94 A N 0.228 123.046 122.820 -0.002 0.000 2.067 94 A HA 0.132 4.452 4.320 0.000 0.000 0.219 94 A C 1.921 179.503 177.584 -0.004 0.000 1.158 94 A CA 1.021 53.056 52.037 -0.002 0.000 0.661 94 A CB -0.412 18.588 19.000 -0.001 0.000 0.801 94 A HN 0.572 nan 8.150 nan 0.000 0.452 95 G N -0.635 108.161 108.800 -0.007 0.000 2.160 95 G HA2 -0.296 3.664 3.960 0.000 0.000 0.251 95 G HA3 -0.296 3.664 3.960 0.000 0.000 0.251 95 G C 0.044 174.935 174.900 -0.014 0.000 1.008 95 G CA 1.018 46.111 45.100 -0.012 0.000 0.724 95 G HN 1.255 nan 8.290 nan 0.000 0.514 96 K N -1.641 118.751 120.400 -0.012 0.000 2.579 96 K HA 0.691 5.011 4.320 0.000 0.000 0.284 96 K C -3.342 173.250 176.600 -0.013 0.000 0.990 96 K CA -2.153 54.127 56.287 -0.013 0.000 0.880 96 K CB 1.353 33.852 32.500 -0.001 0.000 1.488 96 K HN -0.064 nan 8.250 nan 0.000 0.425 97 P HA 0.129 nan 4.420 nan 0.000 0.268 97 P C -1.078 176.215 177.300 -0.012 0.000 1.204 97 P CA -0.477 62.614 63.100 -0.016 0.000 0.768 97 P CB 0.744 32.432 31.700 -0.019 0.000 0.842 98 V N 4.704 124.612 119.914 -0.010 0.000 2.577 98 V HA 0.419 4.540 4.120 0.000 0.000 0.303 98 V C 0.019 176.106 176.094 -0.011 0.000 1.042 98 V CA -0.443 61.851 62.300 -0.009 0.000 0.872 98 V CB 1.847 33.669 31.823 -0.001 0.000 0.998 98 V HN 0.398 nan 8.190 nan 0.000 0.423 99 I N 3.333 123.891 120.570 -0.020 0.000 2.433 99 I HA 0.471 4.641 4.170 0.000 0.000 0.292 99 I C -0.026 176.064 176.117 -0.045 0.000 1.001 99 I CA -0.443 60.838 61.300 -0.031 0.000 1.119 99 I CB 2.107 40.080 38.000 -0.045 0.000 1.289 99 I HN 0.692 nan 8.210 nan 0.000 0.438 100 E N 5.646 125.820 120.200 -0.043 0.000 2.197 100 E HA 0.553 4.903 4.350 0.000 0.000 0.281 100 E C -1.556 174.961 176.600 -0.138 0.000 0.995 100 E CA -0.545 55.809 56.400 -0.075 0.000 0.808 100 E CB 1.536 31.232 29.700 -0.007 0.000 1.093 100 E HN 0.340 nan 8.360 nan 0.000 0.394 101 V N 5.065 124.807 119.914 -0.286 0.000 2.604 101 V HA 0.352 4.472 4.120 0.000 0.000 0.305 101 V C -0.640 175.131 176.094 -0.539 0.000 1.043 101 V CA -0.807 61.262 62.300 -0.385 0.000 0.888 101 V CB 1.793 33.201 31.823 -0.691 0.000 0.995 101 V HN 0.728 nan 8.190 nan 0.000 0.429 102 H N 3.996 123.002 119.070 -0.107 0.000 2.637 102 H HA 0.469 5.025 4.556 0.000 0.000 0.363 102 H C 0.506 175.829 175.328 -0.009 0.000 1.131 102 H CA -0.577 55.453 56.048 -0.031 0.000 1.183 102 H CB 2.688 32.458 29.762 0.014 0.000 1.637 102 H HN 0.457 nan 8.280 nan 0.000 0.531 103 L N 1.069 122.392 121.223 0.166 0.000 1.994 103 L HA -0.110 4.230 4.340 0.000 0.000 0.208 103 L C 1.433 178.417 176.870 0.189 0.000 1.071 103 L CA 1.471 56.425 54.840 0.191 0.000 0.745 103 L CB -0.205 42.035 42.059 0.301 0.000 0.892 103 L HN 0.601 nan 8.230 nan 0.000 0.431 104 T N -2.905 111.754 114.554 0.176 0.000 2.918 104 T HA 0.131 4.482 4.350 0.000 0.000 0.283 104 T C 0.189 174.909 174.700 0.033 0.000 1.001 104 T CA -0.794 61.362 62.100 0.094 0.000 1.041 104 T CB 1.182 70.086 68.868 0.060 0.000 1.028 104 T HN -0.013 nan 8.240 nan 0.000 0.511 105 N N 1.680 120.360 118.700 -0.032 0.000 2.508 105 N HA 0.071 4.811 4.740 0.000 0.000 0.253 105 N C 1.300 176.763 175.510 -0.079 0.000 1.145 105 N CA -0.934 52.074 53.050 -0.070 0.000 0.973 105 N CB -0.529 37.893 38.487 -0.109 0.000 1.305 105 N HN 0.751 nan 8.380 nan 0.000 0.506 106 I N -0.112 120.403 120.570 -0.091 0.000 2.916 106 I HA -0.157 4.014 4.170 0.000 0.000 0.267 106 I C 1.224 177.261 176.117 -0.134 0.000 1.263 106 I CA 0.879 62.102 61.300 -0.129 0.000 1.471 106 I CB -0.071 37.819 38.000 -0.183 0.000 1.089 106 I HN 0.360 nan 8.210 nan 0.000 0.468 107 Q N 1.524 121.261 119.800 -0.105 0.000 2.435 107 Q HA 0.111 4.451 4.340 0.000 0.000 0.207 107 Q C 1.975 177.912 176.000 -0.106 0.000 0.956 107 Q CA 1.001 56.745 55.803 -0.098 0.000 0.917 107 Q CB 0.181 28.877 28.738 -0.070 0.000 0.997 107 Q HN 0.741 nan 8.270 nan 0.000 0.497 108 A N 0.229 122.984 122.820 -0.109 0.000 2.387 108 A HA 0.177 4.497 4.320 0.000 0.000 0.234 108 A C 0.713 178.223 177.584 -0.123 0.000 1.253 108 A CA -0.173 51.802 52.037 -0.103 0.000 0.894 108 A CB 0.277 19.223 19.000 -0.090 0.000 0.963 108 A HN 0.067 nan 8.150 nan 0.000 0.508 109 R N -0.271 120.131 120.500 -0.163 0.000 3.237 109 R HA 0.451 4.791 4.340 0.000 0.000 0.193 109 R C -0.700 175.432 176.300 -0.281 0.000 1.551 109 R CA -0.881 55.098 56.100 -0.202 0.000 0.855 109 R CB -0.050 30.126 30.300 -0.207 0.000 2.062 109 R HN 0.227 nan 8.270 nan 0.000 0.507 110 E N 1.360 121.298 120.200 -0.437 0.000 2.404 110 E HA -0.068 4.282 4.350 0.000 0.000 0.261 110 E C 0.452 176.698 176.600 -0.590 0.000 1.074 110 E CA 0.104 56.142 56.400 -0.603 0.000 0.917 110 E CB 0.646 29.667 29.700 -1.133 0.000 0.965 110 E HN 0.378 nan 8.360 nan 0.000 0.433 111 E N 1.482 121.449 120.200 -0.388 0.000 2.130 111 E HA -0.221 4.129 4.350 0.000 0.000 0.196 111 E C 1.303 177.768 176.600 -0.224 0.000 0.998 111 E CA 1.463 57.724 56.400 -0.232 0.000 0.806 111 E CB -0.198 29.443 29.700 -0.099 0.000 0.738 111 E HN 0.663 nan 8.360 nan 0.000 0.459 112 F N -0.927 118.938 119.950 -0.142 0.000 2.451 112 F HA 0.126 4.653 4.527 0.000 0.000 0.299 112 F C 1.669 177.238 175.800 -0.385 0.000 1.101 112 F CA 0.571 58.463 58.000 -0.181 0.000 1.436 112 F CB -0.344 38.583 39.000 -0.121 0.000 1.074 112 F HN -0.125 nan 8.300 nan 0.000 0.553 113 R N 0.661 120.776 120.500 -0.643 0.000 2.300 113 R HA 0.104 4.444 4.340 0.000 0.000 0.199 113 R C 1.719 177.738 176.300 -0.468 0.000 0.920 113 R CA 0.190 55.767 56.100 -0.872 0.000 1.046 113 R CB -0.093 29.838 30.300 -0.614 0.000 0.984 113 R HN 0.356 nan 8.270 nan 0.000 0.493 114 K N 0.693 120.928 120.400 -0.275 0.000 2.103 114 K HA -0.072 4.248 4.320 0.000 0.000 0.204 114 K C 0.759 177.324 176.600 -0.060 0.000 1.052 114 K CA 0.519 56.720 56.287 -0.143 0.000 0.945 114 K CB -0.161 32.262 32.500 -0.128 0.000 0.722 114 K HN -0.016 nan 8.250 nan 0.000 0.443 115 N N 1.220 119.891 118.700 -0.047 0.000 2.483 115 N HA -0.064 4.676 4.740 0.000 0.000 0.264 115 N C -1.305 174.238 175.510 0.056 0.000 1.197 115 N CA 0.333 53.349 53.050 -0.056 0.000 0.927 115 N CB 0.851 39.247 38.487 -0.152 0.000 1.065 115 N HN -0.141 nan 8.380 nan 0.000 0.461 116 S N 3.594 119.281 115.700 -0.021 0.000 2.718 116 S HA 0.277 4.747 4.470 0.000 0.000 0.294 116 S C 0.354 174.957 174.600 0.006 0.000 1.157 116 S CA -0.650 57.554 58.200 0.005 0.000 1.121 116 S CB -0.146 63.081 63.200 0.044 0.000 1.015 116 S HN 0.539 nan 8.310 nan 0.000 0.479 117 Y N 2.786 123.127 120.300 0.069 0.000 2.114 117 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 117 Y C 3.039 178.967 175.900 0.047 0.000 1.165 117 Y CA 2.153 60.285 58.100 0.054 0.000 1.148 117 Y CB -1.073 37.417 38.460 0.051 0.000 0.972 117 Y HN 0.775 nan 8.280 nan 0.000 0.504 118 T N -3.312 111.371 114.554 0.214 0.000 2.821 118 T HA -0.090 4.260 4.350 0.000 0.000 0.267 118 T C 2.350 177.116 174.700 0.109 0.000 1.046 118 T CA 1.124 63.309 62.100 0.142 0.000 1.139 118 T CB -1.140 67.805 68.868 0.129 0.000 0.871 118 T HN 0.370 nan 8.240 nan 0.000 0.454 119 G N 1.394 110.260 108.800 0.110 0.000 2.418 119 G HA2 0.043 4.004 3.960 0.000 0.000 0.217 119 G HA3 0.043 4.004 3.960 0.000 0.000 0.217 119 G C 1.916 176.857 174.900 0.069 0.000 1.158 119 G CA 0.784 45.938 45.100 0.090 0.000 0.771 119 G HN 0.739 nan 8.290 nan 0.000 0.545 120 A N 0.944 123.809 122.820 0.075 0.000 1.972 120 A HA 0.311 4.631 4.320 0.000 0.000 0.219 120 A C 2.714 180.336 177.584 0.063 0.000 1.169 120 A CA 2.119 54.196 52.037 0.067 0.000 0.635 120 A CB -0.522 18.527 19.000 0.082 0.000 0.810 120 A HN 0.734 nan 8.150 nan 0.000 0.446 121 A N -1.346 121.516 122.820 0.071 0.000 2.016 121 A HA 0.130 4.450 4.320 0.000 0.000 0.217 121 A C 1.243 178.849 177.584 0.037 0.000 1.162 121 A CA 0.708 52.776 52.037 0.053 0.000 0.662 121 A CB -0.792 18.242 19.000 0.056 0.000 0.812 121 A HN 0.503 nan 8.150 nan 0.000 0.450 122 C N -0.723 118.600 119.300 0.039 0.000 2.604 122 C HA 0.450 4.910 4.460 0.000 0.000 0.396 122 C C 2.340 177.341 174.990 0.018 0.000 1.282 122 C CA -0.105 58.927 59.018 0.024 0.000 2.292 122 C CB 0.465 28.220 27.740 0.024 0.000 2.633 122 C HN 0.621 nan 8.230 nan 0.000 0.620 123 G N 1.132 109.937 108.800 0.007 0.000 2.442 123 G HA2 0.327 4.287 3.960 0.000 0.000 0.219 123 G HA3 0.327 4.287 3.960 0.000 0.000 0.219 123 G C 0.605 175.508 174.900 0.005 0.000 1.141 123 G CA 1.128 46.230 45.100 0.004 0.000 0.763 123 G HN 1.134 nan 8.290 nan 0.000 0.554 124 G N -2.182 106.620 108.800 0.004 0.000 2.698 124 G HA2 0.514 4.474 3.960 0.000 0.000 0.293 124 G HA3 0.514 4.474 3.960 0.000 0.000 0.293 124 G C -2.061 172.843 174.900 0.008 0.000 1.437 124 G CA -0.358 44.744 45.100 0.005 0.000 0.852 124 G HN 0.439 nan 8.290 nan 0.000 0.499 125 V N 0.778 120.704 119.914 0.020 0.000 2.709 125 V HA 0.607 4.727 4.120 0.000 0.000 0.308 125 V C -0.576 175.546 176.094 0.046 0.000 1.062 125 V CA -0.617 61.706 62.300 0.039 0.000 0.901 125 V CB 1.848 33.714 31.823 0.072 0.000 1.003 125 V HN 0.685 nan 8.190 nan 0.000 0.425 126 I N 5.578 126.175 120.570 0.045 0.000 2.436 126 I HA 0.680 4.851 4.170 0.000 0.000 0.289 126 I C -0.389 175.826 176.117 0.162 0.000 1.010 126 I CA -0.408 60.944 61.300 0.087 0.000 1.098 126 I CB 1.718 39.698 38.000 -0.035 0.000 1.266 126 I HN 0.723 nan 8.210 nan 0.000 0.434 127 M N 3.678 123.430 119.600 0.252 0.000 2.433 127 M HA 0.786 5.266 4.480 0.000 0.000 0.290 127 M C 0.141 176.442 176.300 0.002 0.000 1.173 127 M CA -0.442 54.957 55.300 0.164 0.000 0.905 127 M CB 2.330 34.996 32.600 0.111 0.000 1.692 127 M HN 0.685 nan 8.290 nan 0.000 0.462 128 G N 1.576 110.346 108.800 -0.051 0.000 2.144 128 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 128 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 128 G C -0.348 174.302 174.900 -0.417 0.000 0.988 128 G CA 0.263 45.211 45.100 -0.254 0.000 0.659 128 G HN 0.750 nan 8.290 nan 0.000 0.522 129 F N 1.500 121.443 119.950 -0.011 0.000 2.639 129 F HA 0.472 4.999 4.527 0.000 0.000 0.302 129 F C 1.946 177.680 175.800 -0.110 0.000 1.097 129 F CA 0.573 58.547 58.000 -0.043 0.000 1.294 129 F CB 0.362 39.327 39.000 -0.058 0.000 1.027 129 F HN 0.680 nan 8.300 nan 0.000 0.550 130 G N 1.717 110.503 108.800 -0.024 0.000 2.578 130 G HA2 -0.317 3.643 3.960 0.000 0.000 0.275 130 G HA3 -0.317 3.643 3.960 0.000 0.000 0.275 130 G C -1.599 173.166 174.900 -0.224 0.000 1.271 130 G CA -0.132 44.720 45.100 -0.413 0.000 0.941 130 G HN 0.183 nan 8.290 nan 0.000 0.564 131 P HA -0.067 nan 4.420 nan 0.000 0.217 131 P C 2.234 179.567 177.300 0.055 0.000 1.148 131 P CA 1.489 64.566 63.100 -0.039 0.000 0.828 131 P CB -0.069 31.541 31.700 -0.150 0.000 0.783 132 L N -0.170 121.039 121.223 -0.022 0.000 2.129 132 L HA -0.108 4.232 4.340 0.000 0.000 0.212 132 L C 2.193 179.034 176.870 -0.049 0.000 1.087 132 L CA 2.330 57.160 54.840 -0.016 0.000 0.757 132 L CB -1.626 40.441 42.059 0.014 0.000 0.896 132 L HN -0.032 nan 8.230 nan 0.000 0.434 133 G N -1.595 107.202 108.800 -0.005 0.000 2.450 133 G HA2 -0.339 3.621 3.960 0.000 0.000 0.220 133 G HA3 -0.339 3.621 3.960 0.000 0.000 0.220 133 G C 1.338 176.116 174.900 -0.204 0.000 1.130 133 G CA 1.189 46.220 45.100 -0.116 0.000 0.760 133 G HN 0.534 nan 8.290 nan 0.000 0.557 134 Y N 0.855 121.095 120.300 -0.100 0.000 2.242 134 Y HA -0.048 4.502 4.550 0.000 0.000 0.291 134 Y C 2.810 178.589 175.900 -0.202 0.000 1.137 134 Y CA 1.233 59.272 58.100 -0.101 0.000 1.181 134 Y CB -0.119 38.319 38.460 -0.036 0.000 0.989 134 Y HN 0.107 nan 8.280 nan 0.000 0.527 135 N N -0.233 118.377 118.700 -0.151 0.000 2.188 135 N HA -0.139 4.601 4.740 0.000 0.000 0.184 135 N C 1.677 176.839 175.510 -0.579 0.000 1.018 135 N CA 1.378 54.103 53.050 -0.541 0.000 0.858 135 N CB -0.368 37.774 38.487 -0.575 0.000 0.989 135 N HN 0.372 nan 8.380 nan 0.000 0.426 136 M N 0.151 119.539 119.600 -0.353 0.000 2.117 136 M HA -0.075 4.405 4.480 0.000 0.000 0.262 136 M C 2.145 178.308 176.300 -0.229 0.000 1.065 136 M CA 1.515 56.637 55.300 -0.297 0.000 1.114 136 M CB -0.237 32.156 32.600 -0.345 0.000 1.361 136 M HN 0.131 nan 8.290 nan 0.000 0.408 137 A N 0.151 122.848 122.820 -0.205 0.000 1.933 137 A HA -0.139 4.181 4.320 0.000 0.000 0.218 137 A C 2.100 179.619 177.584 -0.108 0.000 1.175 137 A CA 1.327 53.279 52.037 -0.141 0.000 0.628 137 A CB -0.717 18.204 19.000 -0.132 0.000 0.814 137 A HN 0.412 nan 8.150 nan 0.000 0.444 138 L N -0.886 120.249 121.223 -0.148 0.000 2.027 138 L HA -0.114 4.226 4.340 0.000 0.000 0.206 138 L C 2.415 179.267 176.870 -0.031 0.000 1.074 138 L CA 2.151 56.933 54.840 -0.095 0.000 0.745 138 L CB -0.539 41.430 42.059 -0.150 0.000 0.898 138 L HN 0.467 nan 8.230 nan 0.000 0.433 139 M N -0.672 118.873 119.600 -0.091 0.000 2.082 139 M HA -0.238 4.242 4.480 0.000 0.000 0.258 139 M C 2.181 178.500 176.300 0.032 0.000 1.069 139 M CA 2.322 57.666 55.300 0.074 0.000 1.102 139 M CB -0.746 31.887 32.600 0.055 0.000 1.336 139 M HN 0.381 nan 8.290 nan 0.000 0.404 140 A N -0.039 122.766 122.820 -0.025 0.000 1.873 140 A HA -0.215 4.106 4.320 0.000 0.000 0.215 140 A C 2.106 179.685 177.584 -0.008 0.000 1.186 140 A CA 1.948 53.972 52.037 -0.021 0.000 0.616 140 A CB -0.732 18.240 19.000 -0.046 0.000 0.823 140 A HN 0.592 nan 8.150 nan 0.000 0.442 141 M N -0.116 119.476 119.600 -0.013 0.000 2.117 141 M HA -0.078 4.402 4.480 0.000 0.000 0.262 141 M C 1.870 178.174 176.300 0.007 0.000 1.065 141 M CA 1.648 56.944 55.300 -0.007 0.000 1.114 141 M CB -0.555 32.038 32.600 -0.013 0.000 1.361 141 M HN 0.113 nan 8.290 nan 0.000 0.408 142 V N 0.748 120.678 119.914 0.027 0.000 2.343 142 V HA -0.291 3.829 4.120 0.000 0.000 0.247 142 V C 2.438 178.549 176.094 0.029 0.000 1.051 142 V CA 2.176 64.498 62.300 0.036 0.000 1.036 142 V CB -1.150 30.717 31.823 0.073 0.000 0.654 142 V HN 0.625 nan 8.190 nan 0.000 0.451 143 N N 0.075 118.793 118.700 0.030 0.000 2.120 143 N HA -0.140 4.600 4.740 0.000 0.000 0.188 143 N C 1.890 177.410 175.510 0.016 0.000 1.024 143 N CA 1.733 54.798 53.050 0.024 0.000 0.852 143 N CB -0.057 38.444 38.487 0.023 0.000 1.003 143 N HN 0.442 nan 8.380 nan 0.000 0.424 144 I N 1.211 121.785 120.570 0.008 0.000 2.179 144 I HA -0.267 3.903 4.170 0.000 0.000 0.242 144 I C 2.255 178.371 176.117 -0.001 0.000 1.088 144 I CA 0.870 62.170 61.300 0.000 0.000 1.357 144 I CB -0.173 37.822 38.000 -0.009 0.000 1.051 144 I HN 0.147 nan 8.210 nan 0.000 0.409 145 L N 0.262 121.485 121.223 0.000 0.000 2.093 145 L HA -0.153 4.187 4.340 0.000 0.000 0.208 145 L C 2.847 179.723 176.870 0.009 0.000 1.085 145 L CA 1.038 55.877 54.840 -0.001 0.000 0.755 145 L CB -0.741 41.315 42.059 -0.005 0.000 0.904 145 L HN 0.240 nan 8.230 nan 0.000 0.435 146 A N -0.044 122.786 122.820 0.016 0.000 1.948 146 A HA -0.213 4.107 4.320 0.000 0.000 0.220 146 A C 2.177 179.781 177.584 0.034 0.000 1.177 146 A CA 1.638 53.689 52.037 0.024 0.000 0.636 146 A CB -0.301 18.714 19.000 0.025 0.000 0.815 146 A HN 0.363 nan 8.150 nan 0.000 0.449 147 E N -0.539 119.684 120.200 0.038 0.000 2.158 147 E HA -0.073 4.278 4.350 0.000 0.000 0.191 147 E C 2.033 178.678 176.600 0.075 0.000 0.982 147 E CA 0.991 57.428 56.400 0.062 0.000 0.823 147 E CB -0.410 29.330 29.700 0.067 0.000 0.766 147 E HN 0.759 nan 8.360 nan 0.000 0.468 148 M N 0.577 120.198 119.600 0.035 0.000 2.132 148 M HA -0.129 4.351 4.480 0.000 0.000 0.263 148 M C 2.035 178.360 176.300 0.041 0.000 1.065 148 M CA 1.489 56.800 55.300 0.017 0.000 1.122 148 M CB -0.246 32.340 32.600 -0.023 0.000 1.365 148 M HN -0.049 nan 8.290 nan 0.000 0.411 149 K N 0.594 121.014 120.400 0.035 0.000 2.148 149 K HA 0.028 4.348 4.320 0.000 0.000 0.204 149 K C 2.124 178.753 176.600 0.048 0.000 1.050 149 K CA 1.252 57.560 56.287 0.036 0.000 0.942 149 K CB -0.382 32.136 32.500 0.030 0.000 0.724 149 K HN 0.249 nan 8.250 nan 0.000 0.446 150 A N 1.564 124.417 122.820 0.056 0.000 1.858 150 A HA -0.154 4.166 4.320 0.000 0.000 0.216 150 A C 1.961 179.588 177.584 0.071 0.000 1.190 150 A CA 1.257 53.328 52.037 0.057 0.000 0.617 150 A CB -0.812 18.222 19.000 0.058 0.000 0.827 150 A HN 0.180 nan 8.150 nan 0.000 0.443 151 F N 0.489 120.441 119.950 0.004 0.000 2.065 151 F HA -0.282 4.245 4.527 0.000 0.000 0.298 151 F C 2.857 178.658 175.800 0.003 0.000 1.112 151 F CA 2.282 60.285 58.000 0.003 0.000 1.212 151 F CB -0.648 38.354 39.000 0.003 0.000 0.975 151 F HN 0.350 nan 8.300 nan 0.000 0.476 152 Q N -0.423 119.432 119.800 0.091 0.000 2.079 152 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 152 Q C 2.028 178.053 176.000 0.043 0.000 0.974 152 Q CA 1.592 57.432 55.803 0.062 0.000 0.840 152 Q CB -0.440 28.325 28.738 0.044 0.000 0.898 152 Q HN 0.517 nan 8.270 nan 0.000 0.430 153 E N 0.628 120.852 120.200 0.039 0.000 2.209 153 E HA -0.182 4.168 4.350 0.000 0.000 0.196 153 E C 1.777 178.390 176.600 0.022 0.000 0.993 153 E CA 0.952 57.368 56.400 0.027 0.000 0.819 153 E CB -0.059 29.657 29.700 0.027 0.000 0.745 153 E HN 0.367 nan 8.360 nan 0.000 0.477 154 A N 0.796 123.631 122.820 0.025 0.000 1.984 154 A HA -0.065 4.255 4.320 0.000 0.000 0.214 154 A C 2.259 179.851 177.584 0.014 0.000 1.173 154 A CA 1.210 53.256 52.037 0.015 0.000 0.673 154 A CB -0.579 18.427 19.000 0.010 0.000 0.830 154 A HN 0.286 nan 8.150 nan 0.000 0.453 155 Q N 0.371 120.185 119.800 0.023 0.000 2.369 155 Q HA -0.034 4.306 4.340 0.000 0.000 0.206 155 Q C 1.878 177.888 176.000 0.016 0.000 0.963 155 Q CA 1.764 57.580 55.803 0.022 0.000 0.894 155 Q CB -0.750 28.009 28.738 0.036 0.000 0.965 155 Q HN 0.806 nan 8.270 nan 0.000 0.475 156 K N 0.105 120.514 120.400 0.015 0.000 2.211 156 K HA 0.076 4.396 4.320 0.000 0.000 0.201 156 K C 1.273 177.877 176.600 0.006 0.000 1.052 156 K CA 0.681 56.974 56.287 0.010 0.000 0.973 156 K CB 0.415 32.921 32.500 0.011 0.000 0.766 156 K HN 0.314 nan 8.250 nan 0.000 0.466 157 N N 1.157 119.860 118.700 0.006 0.000 2.383 157 N HA 0.015 4.755 4.740 0.000 0.000 0.192 157 N C -0.043 175.468 175.510 0.002 0.000 1.141 157 N CA 0.539 53.591 53.050 0.003 0.000 0.851 157 N CB 0.382 38.870 38.487 0.003 0.000 0.976 157 N HN 0.172 nan 8.380 nan 0.000 0.465 158 N N 0.447 119.149 118.700 0.002 0.000 2.387 158 N HA 0.154 4.894 4.740 0.000 0.000 0.259 158 N C -2.324 173.187 175.510 0.001 0.000 1.369 158 N CA -0.521 52.530 53.050 0.000 0.000 0.867 158 N CB 1.033 39.519 38.487 -0.002 0.000 1.341 158 N HN 0.213 nan 8.380 nan 0.000 0.495 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 63.102 63.100 0.003 0.000 0.800 159 P CB 0.000 31.701 31.700 0.003 0.000 0.726