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 2c2v_1_B DATA FIRST_RESID 3 DATA SEQUENCE AGSAGLPRRI IKETQRLLAE PVPGIKAEPD ESNARYFHVV IAGPQDSPFE DATA SEQUENCE GGTFKLELFL PEEYPMAAPK VRFMTKIYHP NVDKLGRICL DILKDKWSPA DATA SEQUENCE LQIRTVLLSI QALLSAPNPD DPXXNDVAEQ WKTNEAQAIE TARAWTRLYA DATA SEQUENCE MNNI 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.587 177.584 0.005 0.000 1.274 3 A CA 0.000 52.039 52.037 0.003 0.000 0.836 3 A CB 0.000 19.003 19.000 0.005 0.000 0.831 4 G N 0.525 109.328 108.800 0.004 0.000 4.677 4 G HA2 0.025 3.983 3.960 -0.003 0.000 0.215 4 G HA3 0.025 3.983 3.960 -0.003 0.000 0.215 4 G C 1.239 176.142 174.900 0.005 0.000 1.506 4 G CA 2.029 47.132 45.100 0.005 0.000 1.016 4 G HN 2.429 nan 8.290 nan 0.000 0.653 5 S N -1.872 113.832 115.700 0.007 0.000 7.147 5 S HA 0.366 4.834 4.470 -0.003 0.000 0.070 5 S C 1.267 175.873 174.600 0.011 0.000 1.476 5 S CA 1.376 59.580 58.200 0.006 0.000 0.978 5 S CB -1.282 61.921 63.200 0.005 0.000 0.897 5 S HN 2.564 nan 8.310 nan 0.000 0.534 6 A N 1.330 124.159 122.820 0.015 0.000 2.301 6 A HA 0.876 5.194 4.320 -0.003 0.000 0.287 6 A C 1.644 179.239 177.584 0.018 0.000 1.274 6 A CA 0.163 52.212 52.037 0.019 0.000 0.865 6 A CB -0.187 18.826 19.000 0.021 0.000 1.324 6 A HN 2.460 nan 8.150 nan 0.000 0.508 7 G N -2.569 106.243 108.800 0.020 0.000 2.352 7 G HA2 -0.046 3.912 3.960 -0.003 0.000 0.204 7 G HA3 -0.046 3.912 3.960 -0.003 0.000 0.204 7 G C -0.013 174.902 174.900 0.025 0.000 1.004 7 G CA 0.161 45.273 45.100 0.020 0.000 0.648 7 G HN 1.082 nan 8.290 nan 0.000 0.491 8 L N 2.719 123.959 121.223 0.028 0.000 2.417 8 L HA 0.644 4.983 4.340 -0.003 0.000 0.268 8 L C -1.627 175.267 176.870 0.040 0.000 1.158 8 L CA -2.105 52.756 54.840 0.036 0.000 0.819 8 L CB 0.095 42.177 42.059 0.040 0.000 1.112 8 L HN 0.012 nan 8.230 nan 0.000 0.458 9 P HA 0.125 nan 4.420 nan 0.000 0.267 9 P C 0.254 177.586 177.300 0.054 0.000 1.200 9 P CA -0.228 62.902 63.100 0.050 0.000 0.772 9 P CB 0.545 32.284 31.700 0.065 0.000 0.855 10 R N 2.855 123.379 120.500 0.040 0.000 2.066 10 R HA -0.110 4.228 4.340 -0.003 0.000 0.232 10 R C 2.093 178.420 176.300 0.046 0.000 1.131 10 R CA 1.556 57.678 56.100 0.037 0.000 0.955 10 R CB -0.689 29.626 30.300 0.024 0.000 0.851 10 R HN 0.436 nan 8.270 nan 0.000 0.432 11 R N 0.419 120.945 120.500 0.043 0.000 2.159 11 R HA -0.202 4.136 4.340 -0.003 0.000 0.249 11 R C 2.295 178.653 176.300 0.096 0.000 1.136 11 R CA 2.478 58.611 56.100 0.054 0.000 0.951 11 R CB -0.620 29.701 30.300 0.035 0.000 0.876 11 R HN 0.230 nan 8.270 nan 0.000 0.440 12 I N 0.064 120.709 120.570 0.125 0.000 2.286 12 I HA -0.260 3.908 4.170 -0.003 0.000 0.248 12 I C 2.155 178.348 176.117 0.127 0.000 1.115 12 I CA 1.141 62.532 61.300 0.151 0.000 1.392 12 I CB -0.192 37.896 38.000 0.146 0.000 1.065 12 I HN 0.213 nan 8.210 nan 0.000 0.418 13 I N 0.679 121.305 120.570 0.093 0.000 2.163 13 I HA -0.319 3.849 4.170 -0.003 0.000 0.243 13 I C 2.532 178.696 176.117 0.077 0.000 1.085 13 I CA 1.620 62.967 61.300 0.078 0.000 1.347 13 I CB -0.451 37.580 38.000 0.051 0.000 1.044 13 I HN 0.109 nan 8.210 nan 0.000 0.408 14 K N 0.635 121.075 120.400 0.067 0.000 2.057 14 K HA -0.201 4.117 4.320 -0.003 0.000 0.207 14 K C 2.072 178.710 176.600 0.064 0.000 1.049 14 K CA 1.473 57.794 56.287 0.056 0.000 0.931 14 K CB -0.048 32.477 32.500 0.043 0.000 0.714 14 K HN 0.321 nan 8.250 nan 0.000 0.440 15 E N -0.419 119.828 120.200 0.079 0.000 2.110 15 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 15 E C 1.764 178.416 176.600 0.088 0.000 0.988 15 E CA 1.620 58.064 56.400 0.073 0.000 0.804 15 E CB 0.027 29.777 29.700 0.084 0.000 0.745 15 E HN 0.378 nan 8.360 nan 0.000 0.458 16 T N 0.612 115.247 114.554 0.135 0.000 2.881 16 T HA -0.167 4.182 4.350 -0.003 0.000 0.270 16 T C 1.771 176.548 174.700 0.128 0.000 1.068 16 T CA 1.055 63.274 62.100 0.199 0.000 1.131 16 T CB 0.001 68.999 68.868 0.218 0.000 0.871 16 T HN 0.162 nan 8.240 nan 0.000 0.479 17 Q N -0.246 119.606 119.800 0.088 0.000 2.396 17 Q HA 0.136 4.474 4.340 -0.003 0.000 0.220 17 Q C 2.421 178.452 176.000 0.052 0.000 0.900 17 Q CA -0.070 55.772 55.803 0.064 0.000 0.925 17 Q CB 0.283 29.053 28.738 0.053 0.000 1.065 17 Q HN 0.286 nan 8.270 nan 0.000 0.535 18 R N 0.305 120.835 120.500 0.050 0.000 2.081 18 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 18 R C 2.241 178.566 176.300 0.041 0.000 1.131 18 R CA 0.915 57.038 56.100 0.038 0.000 0.960 18 R CB -0.373 29.945 30.300 0.031 0.000 0.856 18 R HN 0.303 nan 8.270 nan 0.000 0.436 19 L N 0.440 121.695 121.223 0.053 0.000 2.046 19 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 19 L C 2.170 179.075 176.870 0.059 0.000 1.077 19 L CA 0.764 55.637 54.840 0.055 0.000 0.747 19 L CB -0.336 41.765 42.059 0.070 0.000 0.896 19 L HN 0.105 nan 8.230 nan 0.000 0.432 20 L N -0.618 120.646 121.223 0.069 0.000 2.191 20 L HA -0.132 4.207 4.340 -0.003 0.000 0.212 20 L C 2.487 179.381 176.870 0.040 0.000 1.103 20 L CA 1.814 56.687 54.840 0.055 0.000 0.769 20 L CB -1.614 40.476 42.059 0.051 0.000 0.908 20 L HN 0.195 nan 8.230 nan 0.000 0.438 21 A N -0.854 121.988 122.820 0.036 0.000 1.849 21 A HA -0.043 4.275 4.320 -0.003 0.000 0.214 21 A C 1.270 178.869 177.584 0.025 0.000 1.269 21 A CA 0.500 52.553 52.037 0.028 0.000 0.605 21 A CB -0.259 18.757 19.000 0.026 0.000 0.937 21 A HN 0.289 nan 8.150 nan 0.000 0.461 22 E N 1.446 121.660 120.200 0.024 0.000 2.173 22 E HA 0.326 4.674 4.350 -0.003 0.000 0.249 22 E C -2.852 173.761 176.600 0.022 0.000 0.923 22 E CA -2.405 54.008 56.400 0.021 0.000 0.754 22 E CB 0.693 30.403 29.700 0.016 0.000 1.177 22 E HN 0.167 nan 8.360 nan 0.000 0.430 23 P HA 0.008 nan 4.420 nan 0.000 0.268 23 P C -0.048 177.264 177.300 0.020 0.000 1.205 23 P CA -0.346 62.770 63.100 0.027 0.000 0.771 23 P CB 0.740 32.458 31.700 0.030 0.000 0.858 24 V N 5.049 124.972 119.914 0.016 0.000 2.740 24 V HA 0.115 4.233 4.120 -0.003 0.000 0.303 24 V C -1.699 174.405 176.094 0.017 0.000 1.054 24 V CA -1.052 61.255 62.300 0.012 0.000 1.106 24 V CB -0.245 31.580 31.823 0.003 0.000 0.957 24 V HN 0.625 nan 8.190 nan 0.000 0.486 25 P HA 0.212 nan 4.420 nan 0.000 0.271 25 P C 0.892 178.210 177.300 0.029 0.000 1.216 25 P CA 0.802 63.916 63.100 0.024 0.000 0.776 25 P CB 0.588 32.302 31.700 0.024 0.000 0.881 26 G N 1.851 110.673 108.800 0.036 0.000 2.186 26 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.266 26 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.266 26 G C 0.090 175.017 174.900 0.045 0.000 0.982 26 G CA 0.182 45.309 45.100 0.046 0.000 0.670 26 G HN 0.550 nan 8.290 nan 0.000 0.533 27 I N -0.324 120.265 120.570 0.031 0.000 2.474 27 I HA 0.471 4.639 4.170 -0.003 0.000 0.294 27 I C 0.171 176.306 176.117 0.029 0.000 1.005 27 I CA -0.986 60.328 61.300 0.024 0.000 1.113 27 I CB 2.039 40.041 38.000 0.003 0.000 1.289 27 I HN 0.068 nan 8.210 nan 0.000 0.436 28 K N 4.666 125.087 120.400 0.035 0.000 2.164 28 K HA 0.861 5.179 4.320 -0.003 0.000 0.258 28 K C -1.248 175.382 176.600 0.050 0.000 0.951 28 K CA -0.357 55.956 56.287 0.043 0.000 0.844 28 K CB 1.940 34.468 32.500 0.046 0.000 1.099 28 K HN 0.830 nan 8.250 nan 0.000 0.435 29 A N 3.510 126.372 122.820 0.071 0.000 2.577 29 A HA 0.481 4.800 4.320 -0.003 0.000 0.297 29 A C -1.758 175.928 177.584 0.170 0.000 1.060 29 A CA -0.735 51.368 52.037 0.111 0.000 0.697 29 A CB 1.442 20.491 19.000 0.082 0.000 1.281 29 A HN 0.776 nan 8.150 nan 0.000 0.402 30 E N 2.347 122.665 120.200 0.196 0.000 2.522 30 E HA 0.307 4.655 4.350 -0.003 0.000 0.315 30 E C -3.037 173.522 176.600 -0.069 0.000 0.917 30 E CA -1.398 55.050 56.400 0.080 0.000 0.796 30 E CB 2.970 32.718 29.700 0.080 0.000 1.323 30 E HN 0.528 nan 8.360 nan 0.000 0.397 31 P HA 0.059 nan 4.420 nan 0.000 0.276 31 P C -0.547 176.664 177.300 -0.149 0.000 1.252 31 P CA -0.350 62.337 63.100 -0.689 0.000 0.802 31 P CB 0.732 31.904 31.700 -0.881 0.000 1.035 32 D N 0.282 120.667 120.400 -0.024 0.000 2.346 32 D HA -0.028 4.610 4.640 -0.003 0.000 0.260 32 D C 1.544 177.883 176.300 0.066 0.000 1.252 32 D CA 0.073 54.214 54.000 0.235 0.000 0.895 32 D CB 0.403 41.359 40.800 0.260 0.000 1.097 32 D HN 0.290 nan 8.370 nan 0.000 0.489 33 E N 1.845 122.072 120.200 0.043 0.000 2.197 33 E HA -0.374 3.974 4.350 -0.003 0.000 0.205 33 E C 1.635 178.236 176.600 0.001 0.000 1.029 33 E CA 1.528 57.929 56.400 0.002 0.000 0.828 33 E CB -0.288 29.409 29.700 -0.004 0.000 0.737 33 E HN 0.435 nan 8.360 nan 0.000 0.464 34 S N 1.232 116.937 115.700 0.008 0.000 2.336 34 S HA -0.220 4.248 4.470 -0.003 0.000 0.214 34 S C 0.861 175.461 174.600 0.000 0.000 1.032 34 S CA 1.129 59.326 58.200 -0.005 0.000 1.001 34 S CB -0.422 62.765 63.200 -0.021 0.000 0.953 34 S HN 0.426 nan 8.310 nan 0.000 0.430 35 N N -0.618 118.089 118.700 0.011 0.000 2.372 35 N HA 0.591 5.329 4.740 -0.003 0.000 0.285 35 N C 0.166 175.702 175.510 0.044 0.000 1.008 35 N CA 0.037 53.110 53.050 0.039 0.000 0.880 35 N CB 1.584 40.099 38.487 0.045 0.000 1.239 35 N HN 0.345 nan 8.380 nan 0.000 0.484 36 A N 3.642 126.477 122.820 0.025 0.000 2.095 36 A HA 0.100 4.418 4.320 -0.003 0.000 0.212 36 A C 1.862 179.434 177.584 -0.019 0.000 1.162 36 A CA 0.342 52.355 52.037 -0.041 0.000 0.753 36 A CB -0.012 18.985 19.000 -0.005 0.000 0.840 36 A HN 0.773 nan 8.150 nan 0.000 0.468 37 R N -1.993 118.559 120.500 0.088 0.000 2.280 37 R HA -0.015 4.323 4.340 -0.003 0.000 0.207 37 R C -0.288 176.230 176.300 0.364 0.000 1.043 37 R CA 0.422 56.618 56.100 0.160 0.000 1.006 37 R CB -0.149 30.195 30.300 0.073 0.000 0.885 37 R HN 0.595 nan 8.270 nan 0.000 0.467 38 Y N -0.031 120.356 120.300 0.144 0.000 2.341 38 Y HA 0.338 4.888 4.550 -0.001 0.000 0.337 38 Y C -1.018 174.873 175.900 -0.015 0.000 1.014 38 Y CA -1.273 56.931 58.100 0.174 0.000 1.111 38 Y CB 0.708 39.196 38.460 0.046 0.000 1.194 38 Y HN -0.272 nan 8.280 nan 0.000 0.462 39 F N 4.036 123.605 119.950 -0.636 0.000 2.522 39 F HA 0.371 4.896 4.527 -0.002 0.000 0.324 39 F C -0.315 175.103 175.800 -0.636 0.000 1.077 39 F CA -0.934 56.800 58.000 -0.443 0.000 0.944 39 F CB 1.260 40.096 39.000 -0.273 0.000 1.175 39 F HN 0.466 nan 8.300 nan 0.000 0.468 40 H N 2.716 121.769 119.070 -0.028 0.000 2.640 40 H HA 0.435 4.989 4.556 -0.004 0.000 0.297 40 H C -0.617 174.708 175.328 -0.005 0.000 1.073 40 H CA -0.168 55.869 56.048 -0.018 0.000 1.305 40 H CB 1.141 30.944 29.762 0.068 0.000 1.404 40 H HN 0.222 nan 8.280 nan 0.000 0.459 41 V N 4.434 124.349 119.914 0.002 0.000 2.532 41 V HA 0.273 4.392 4.120 -0.003 0.000 0.295 41 V C 0.264 176.361 176.094 0.005 0.000 1.041 41 V CA -0.733 61.561 62.300 -0.010 0.000 0.926 41 V CB 2.277 34.041 31.823 -0.097 0.000 0.992 41 V HN 0.406 nan 8.190 nan 0.000 0.457 42 V N 5.594 125.519 119.914 0.019 0.000 2.525 42 V HA 0.503 4.621 4.120 -0.003 0.000 0.299 42 V C -0.479 175.641 176.094 0.043 0.000 1.034 42 V CA -0.276 62.047 62.300 0.038 0.000 0.863 42 V CB 1.795 33.651 31.823 0.054 0.000 0.999 42 V HN 0.686 nan 8.190 nan 0.000 0.423 43 I N 4.110 124.723 120.570 0.072 0.000 2.377 43 I HA 0.719 4.887 4.170 -0.003 0.000 0.293 43 I C 0.532 176.776 176.117 0.213 0.000 0.987 43 I CA -0.446 60.903 61.300 0.082 0.000 1.185 43 I CB 1.937 39.938 38.000 0.001 0.000 1.341 43 I HN 0.670 nan 8.210 nan 0.000 0.455 44 A N 4.259 127.186 122.820 0.178 0.000 2.293 44 A HA 0.726 5.044 4.320 -0.003 0.000 0.302 44 A C 0.254 178.005 177.584 0.279 0.000 1.119 44 A CA -0.445 51.728 52.037 0.227 0.000 0.823 44 A CB 0.771 19.857 19.000 0.145 0.000 1.097 44 A HN 0.831 nan 8.150 nan 0.000 0.491 45 G N 1.542 110.566 108.800 0.373 0.000 2.320 45 G HA2 0.535 4.493 3.960 -0.003 0.000 0.300 45 G HA3 0.535 4.493 3.960 -0.003 0.000 0.300 45 G C -2.842 172.228 174.900 0.284 0.000 1.126 45 G CA -1.300 44.049 45.100 0.416 0.000 0.896 45 G HN 0.466 nan 8.290 nan 0.000 0.436 46 P HA -0.011 nan 4.420 nan 0.000 0.262 46 P C 0.245 177.644 177.300 0.166 0.000 1.182 46 P CA 0.260 63.456 63.100 0.160 0.000 0.761 46 P CB 0.554 32.343 31.700 0.149 0.000 0.795 47 Q N 2.219 122.093 119.800 0.123 0.000 2.392 47 Q HA -0.038 4.300 4.340 -0.003 0.000 0.262 47 Q C 0.489 176.547 176.000 0.096 0.000 1.003 47 Q CA 0.322 56.187 55.803 0.104 0.000 0.888 47 Q CB 0.146 28.931 28.738 0.079 0.000 1.260 47 Q HN 0.459 nan 8.270 nan 0.000 0.435 48 D N -0.413 120.037 120.400 0.083 0.000 2.979 48 D HA -0.219 4.420 4.640 -0.003 0.000 0.208 48 D C 0.190 176.547 176.300 0.094 0.000 1.122 48 D CA 1.724 55.769 54.000 0.075 0.000 0.992 48 D CB -0.890 39.947 40.800 0.062 0.000 1.117 48 D HN 0.624 nan 8.370 nan 0.000 0.397 49 S N -0.549 115.236 115.700 0.141 0.000 2.596 49 S HA 0.302 4.771 4.470 -0.003 0.000 0.260 49 S C -1.153 173.493 174.600 0.076 0.000 1.336 49 S CA -0.363 57.943 58.200 0.177 0.000 0.993 49 S CB 1.527 64.941 63.200 0.357 0.000 0.923 49 S HN -0.023 nan 8.310 nan 0.000 0.567 50 P HA 0.039 nan 4.420 nan 0.000 0.225 50 P C 0.676 177.767 177.300 -0.348 0.000 1.156 50 P CA 0.854 63.772 63.100 -0.304 0.000 0.787 50 P CB -0.251 31.148 31.700 -0.501 0.000 0.802 51 F N 0.359 120.437 119.950 0.214 0.000 2.795 51 F HA 0.142 4.667 4.527 -0.003 0.000 0.303 51 F C 2.208 178.188 175.800 0.300 0.000 1.186 51 F CA -0.021 58.154 58.000 0.292 0.000 1.415 51 F CB -1.042 38.093 39.000 0.225 0.000 1.106 51 F HN -0.043 nan 8.300 nan 0.000 0.558 52 E N 1.360 121.746 120.200 0.310 0.000 2.012 52 E HA -0.211 4.137 4.350 -0.003 0.000 0.211 52 E C 2.500 179.239 176.600 0.231 0.000 1.029 52 E CA 1.314 57.859 56.400 0.242 0.000 0.867 52 E CB -0.654 29.137 29.700 0.151 0.000 0.790 52 E HN 0.422 nan 8.360 nan 0.000 0.482 53 G N -0.267 108.639 108.800 0.177 0.000 2.615 53 G HA2 -0.045 3.913 3.960 -0.003 0.000 0.213 53 G HA3 -0.045 3.913 3.960 -0.003 0.000 0.213 53 G C 0.398 175.390 174.900 0.154 0.000 1.135 53 G CA 0.793 45.982 45.100 0.150 0.000 0.772 53 G HN 0.381 nan 8.290 nan 0.000 0.542 54 G N -1.278 107.654 108.800 0.219 0.000 3.217 54 G HA2 0.657 4.615 3.960 -0.003 0.000 0.213 54 G HA3 0.657 4.615 3.960 -0.003 0.000 0.213 54 G C -0.799 174.109 174.900 0.013 0.000 1.294 54 G CA 0.153 45.278 45.100 0.043 0.000 0.987 54 G HN 0.651 nan 8.290 nan 0.000 0.584 55 T N -2.564 111.811 114.554 -0.297 0.000 3.041 55 T HA 0.647 4.995 4.350 -0.003 0.000 0.321 55 T C -1.598 172.883 174.700 -0.365 0.000 1.184 55 T CA -0.536 61.488 62.100 -0.127 0.000 1.050 55 T CB 1.519 70.359 68.868 -0.047 0.000 1.159 55 T HN 0.335 nan 8.240 nan 0.000 0.469 56 F N 0.865 120.878 119.950 0.105 0.000 2.561 56 F HA 0.541 5.066 4.527 -0.003 0.000 0.313 56 F C 0.296 176.119 175.800 0.039 0.000 1.126 56 F CA -1.010 57.066 58.000 0.128 0.000 0.918 56 F CB 2.471 41.589 39.000 0.195 0.000 1.199 56 F HN 0.370 nan 8.300 nan 0.000 0.444 57 K N 4.432 124.946 120.400 0.190 0.000 2.172 57 K HA 0.664 4.982 4.320 -0.003 0.000 0.276 57 K C -0.788 175.814 176.600 0.003 0.000 1.013 57 K CA -0.436 55.904 56.287 0.087 0.000 0.913 57 K CB 1.308 33.873 32.500 0.107 0.000 1.055 57 K HN 0.482 nan 8.250 nan 0.000 0.461 58 L N 1.460 122.625 121.223 -0.098 0.000 2.194 58 L HA 0.509 4.847 4.340 -0.003 0.000 0.248 58 L C -0.536 176.239 176.870 -0.158 0.000 1.071 58 L CA -0.936 53.768 54.840 -0.227 0.000 0.901 58 L CB 2.082 43.883 42.059 -0.429 0.000 1.497 58 L HN 0.750 nan 8.230 nan 0.000 0.442 59 E N 0.592 120.676 120.200 -0.194 0.000 2.321 59 E HA 0.569 4.917 4.350 -0.003 0.000 0.281 59 E C -1.680 174.728 176.600 -0.320 0.000 0.910 59 E CA -0.693 55.533 56.400 -0.290 0.000 0.770 59 E CB 2.821 32.343 29.700 -0.298 0.000 1.225 59 E HN 0.407 nan 8.360 nan 0.000 0.417 60 L N 3.501 124.491 121.223 -0.388 0.000 2.331 60 L HA 0.755 5.093 4.340 -0.003 0.000 0.275 60 L C -1.467 175.310 176.870 -0.154 0.000 1.022 60 L CA -0.920 53.762 54.840 -0.262 0.000 0.812 60 L CB 1.273 43.163 42.059 -0.282 0.000 1.257 60 L HN 0.728 nan 8.230 nan 0.000 0.435 61 F N 3.908 123.708 119.950 -0.251 0.000 2.588 61 F HA 0.541 5.066 4.527 -0.004 0.000 0.310 61 F C -1.546 174.138 175.800 -0.193 0.000 1.082 61 F CA -0.896 57.015 58.000 -0.149 0.000 0.929 61 F CB 1.472 40.445 39.000 -0.045 0.000 1.254 61 F HN 0.173 nan 8.300 nan 0.000 0.455 62 L N 7.402 128.077 121.223 -0.913 0.000 2.282 62 L HA 0.386 4.724 4.340 -0.003 0.000 0.287 62 L C -2.154 174.007 176.870 -1.181 0.000 1.075 62 L CA -1.838 52.415 54.840 -0.977 0.000 0.839 62 L CB 0.003 41.634 42.059 -0.713 0.000 1.219 62 L HN 0.398 nan 8.230 nan 0.000 0.434 63 P HA 0.017 nan 4.420 nan 0.000 0.271 63 P C 0.526 177.673 177.300 -0.255 0.000 1.233 63 P CA -0.383 62.406 63.100 -0.519 0.000 0.789 63 P CB 0.684 32.303 31.700 -0.136 0.000 0.951 64 E N 1.617 121.747 120.200 -0.116 0.000 2.181 64 E HA -0.301 4.048 4.350 -0.003 0.000 0.225 64 E C 1.033 177.642 176.600 0.016 0.000 1.073 64 E CA 1.968 58.351 56.400 -0.028 0.000 0.916 64 E CB -1.057 28.653 29.700 0.017 0.000 0.793 64 E HN 0.561 nan 8.360 nan 0.000 0.472 65 E N 0.342 120.560 120.200 0.031 0.000 2.511 65 E HA -0.049 4.299 4.350 -0.003 0.000 0.196 65 E C 0.104 176.768 176.600 0.107 0.000 1.066 65 E CA 0.039 56.472 56.400 0.055 0.000 0.871 65 E CB -0.454 29.274 29.700 0.045 0.000 0.863 65 E HN 0.327 nan 8.360 nan 0.000 0.520 66 Y N 2.812 123.078 120.300 -0.057 0.000 2.895 66 Y HA -0.036 4.512 4.550 -0.003 0.000 0.334 66 Y C -1.604 174.316 175.900 0.033 0.000 1.261 66 Y CA -1.594 56.495 58.100 -0.018 0.000 1.560 66 Y CB 0.782 39.186 38.460 -0.093 0.000 1.253 66 Y HN -0.019 nan 8.280 nan 0.000 0.582 67 P HA 0.039 nan 4.420 nan 0.000 0.263 67 P C 0.370 177.701 177.300 0.050 0.000 1.448 67 P CA 0.312 63.052 63.100 -0.601 0.000 0.983 67 P CB 0.247 31.385 31.700 -0.938 0.000 1.481 68 M N -0.530 119.113 119.600 0.073 0.000 2.700 68 M HA 0.202 4.680 4.480 -0.003 0.000 0.249 68 M C 0.717 177.168 176.300 0.252 0.000 1.082 68 M CA 0.187 55.578 55.300 0.152 0.000 1.077 68 M CB -1.091 31.558 32.600 0.081 0.000 1.477 68 M HN -0.041 nan 8.290 nan 0.000 0.529 69 A N -0.109 122.842 122.820 0.218 0.000 2.520 69 A HA 0.804 5.122 4.320 -0.003 0.000 0.298 69 A C -0.575 176.760 177.584 -0.415 0.000 1.051 69 A CA -0.690 51.338 52.037 -0.016 0.000 0.690 69 A CB 0.890 19.890 19.000 -0.000 0.000 1.281 69 A HN 0.294 nan 8.150 nan 0.000 0.402 70 A N 2.544 124.791 122.820 -0.955 0.000 2.332 70 A HA 0.753 5.071 4.320 -0.003 0.000 0.258 70 A C -2.255 174.854 177.584 -0.791 0.000 1.087 70 A CA -1.193 49.894 52.037 -1.584 0.000 0.802 70 A CB -0.451 17.627 19.000 -1.535 0.000 1.042 70 A HN 0.582 nan 8.150 nan 0.000 0.489 71 P HA 0.261 nan 4.420 nan 0.000 0.275 71 P C -0.961 176.142 177.300 -0.329 0.000 1.266 71 P CA -0.378 62.428 63.100 -0.491 0.000 0.793 71 P CB 0.414 31.816 31.700 -0.496 0.000 1.074 72 K N 0.197 120.491 120.400 -0.176 0.000 2.253 72 K HA 0.458 4.777 4.320 -0.003 0.000 0.277 72 K C -0.686 175.858 176.600 -0.093 0.000 1.053 72 K CA -0.598 55.647 56.287 -0.071 0.000 0.892 72 K CB 0.743 33.282 32.500 0.066 0.000 1.102 72 K HN 0.169 nan 8.250 nan 0.000 0.469 73 V N 2.864 122.714 119.914 -0.106 0.000 2.864 73 V HA 0.626 4.744 4.120 -0.003 0.000 0.314 73 V C -0.197 175.853 176.094 -0.073 0.000 1.073 73 V CA -1.088 61.140 62.300 -0.120 0.000 0.956 73 V CB 1.832 33.567 31.823 -0.146 0.000 1.023 73 V HN 0.911 nan 8.190 nan 0.000 0.435 74 R N 1.527 121.981 120.500 -0.077 0.000 2.747 74 R HA 0.580 4.918 4.340 -0.003 0.000 0.272 74 R C -2.116 174.174 176.300 -0.016 0.000 1.032 74 R CA -0.716 55.380 56.100 -0.007 0.000 0.896 74 R CB 1.440 31.763 30.300 0.038 0.000 1.253 74 R HN 0.443 nan 8.270 nan 0.000 0.461 75 F N 0.864 120.791 119.950 -0.039 0.000 2.399 75 F HA 0.466 4.991 4.527 -0.003 0.000 0.328 75 F C 1.326 177.140 175.800 0.023 0.000 1.084 75 F CA -0.364 57.629 58.000 -0.011 0.000 1.053 75 F CB 1.881 40.862 39.000 -0.031 0.000 1.209 75 F HN 0.465 nan 8.300 nan 0.000 0.502 76 M N -0.010 119.766 119.600 0.294 0.000 2.180 76 M HA 0.072 4.551 4.480 -0.003 0.000 0.266 76 M C 0.368 176.780 176.300 0.187 0.000 1.200 76 M CA 0.272 55.684 55.300 0.188 0.000 1.101 76 M CB 0.770 33.450 32.600 0.133 0.000 1.769 76 M HN 0.495 nan 8.290 nan 0.000 0.609 77 T N 2.238 116.934 114.554 0.238 0.000 2.791 77 T HA 0.025 4.373 4.350 -0.003 0.000 0.323 77 T C 0.107 174.936 174.700 0.216 0.000 1.082 77 T CA 0.308 62.546 62.100 0.230 0.000 1.084 77 T CB 0.612 69.671 68.868 0.319 0.000 0.992 77 T HN 0.050 nan 8.240 nan 0.000 0.547 78 K N 1.634 122.070 120.400 0.061 0.000 2.185 78 K HA 0.595 4.913 4.320 -0.003 0.000 0.269 78 K C -0.761 175.886 176.600 0.079 0.000 0.987 78 K CA -0.525 55.709 56.287 -0.088 0.000 0.865 78 K CB 1.027 33.131 32.500 -0.659 0.000 1.090 78 K HN 0.580 nan 8.250 nan 0.000 0.450 79 I N 2.260 122.914 120.570 0.140 0.000 2.865 79 I HA 0.311 4.479 4.170 -0.003 0.000 0.302 79 I C -1.828 174.449 176.117 0.267 0.000 1.140 79 I CA -0.961 60.501 61.300 0.269 0.000 1.021 79 I CB 1.830 39.745 38.000 -0.143 0.000 1.233 79 I HN 0.600 nan 8.210 nan 0.000 0.427 80 Y N 6.098 126.431 120.300 0.054 0.000 2.385 80 Y HA 0.589 5.137 4.550 -0.003 0.000 0.341 80 Y C -1.028 174.960 175.900 0.148 0.000 0.965 80 Y CA 0.002 57.923 58.100 -0.300 0.000 1.180 80 Y CB 0.240 38.121 38.460 -0.964 0.000 1.139 80 Y HN 0.712 nan 8.280 nan 0.000 0.502 81 H N 6.423 125.298 119.070 -0.325 0.000 3.139 81 H HA 0.263 4.817 4.556 -0.003 0.000 0.325 81 H C -2.597 172.466 175.328 -0.442 0.000 1.146 81 H CA -1.690 54.139 56.048 -0.364 0.000 1.351 81 H CB 2.204 31.793 29.762 -0.290 0.000 2.005 81 H HN 0.311 nan 8.280 nan 0.000 0.517 82 P HA -0.137 nan 4.420 nan 0.000 0.220 82 P C 0.182 177.393 177.300 -0.148 0.000 1.144 82 P CA 1.273 64.111 63.100 -0.436 0.000 0.800 82 P CB 0.236 31.564 31.700 -0.621 0.000 0.772 83 N N -1.602 117.214 118.700 0.194 0.000 2.187 83 N HA 0.085 4.823 4.740 -0.003 0.000 0.212 83 N C -0.353 175.135 175.510 -0.035 0.000 1.152 83 N CA 0.151 53.229 53.050 0.046 0.000 0.872 83 N CB 1.160 39.667 38.487 0.033 0.000 1.025 83 N HN 0.041 nan 8.380 nan 0.000 0.514 84 V N 2.406 122.269 119.914 -0.086 0.000 2.459 84 V HA 0.157 4.275 4.120 -0.003 0.000 0.295 84 V C 0.156 176.191 176.094 -0.100 0.000 1.029 84 V CA -0.963 61.231 62.300 -0.176 0.000 0.874 84 V CB 1.667 33.246 31.823 -0.407 0.000 0.985 84 V HN 0.151 nan 8.190 nan 0.000 0.438 85 D N 4.262 124.633 120.400 -0.049 0.000 2.453 85 D HA 0.219 4.857 4.640 -0.003 0.000 0.282 85 D C 0.788 177.101 176.300 0.021 0.000 1.222 85 D CA -0.486 53.509 54.000 -0.009 0.000 1.079 85 D CB 0.790 41.590 40.800 0.000 0.000 1.128 85 D HN 0.442 nan 8.370 nan 0.000 0.568 86 K N -0.871 119.559 120.400 0.051 0.000 2.262 86 K HA 0.211 4.529 4.320 -0.003 0.000 0.200 86 K C 1.865 178.495 176.600 0.050 0.000 1.049 86 K CA 0.296 56.630 56.287 0.077 0.000 0.979 86 K CB -0.219 32.343 32.500 0.103 0.000 0.773 86 K HN 0.211 nan 8.250 nan 0.000 0.474 87 L N 1.294 122.541 121.223 0.039 0.000 2.700 87 L HA 0.071 4.409 4.340 -0.003 0.000 0.240 87 L C 1.148 178.046 176.870 0.046 0.000 1.162 87 L CA 0.615 55.477 54.840 0.036 0.000 0.874 87 L CB -0.995 41.082 42.059 0.030 0.000 1.001 87 L HN 0.542 nan 8.230 nan 0.000 0.447 88 G N 0.375 109.202 108.800 0.044 0.000 2.196 88 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.268 88 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.268 88 G C 0.521 175.472 174.900 0.085 0.000 0.975 88 G CA 0.058 45.205 45.100 0.078 0.000 0.648 88 G HN 0.451 nan 8.290 nan 0.000 0.538 89 R N -0.530 119.994 120.500 0.040 0.000 2.583 89 R HA 0.318 4.656 4.340 -0.003 0.000 0.274 89 R C 0.338 176.650 176.300 0.022 0.000 0.998 89 R CA 0.299 56.416 56.100 0.028 0.000 1.081 89 R CB 0.422 30.730 30.300 0.012 0.000 0.940 89 R HN 0.346 nan 8.270 nan 0.000 0.413 90 I N 1.613 122.197 120.570 0.023 0.000 2.412 90 I HA 0.085 4.253 4.170 -0.003 0.000 0.296 90 I C -0.046 176.061 176.117 -0.016 0.000 0.987 90 I CA -0.390 60.915 61.300 0.007 0.000 1.180 90 I CB 1.716 39.731 38.000 0.025 0.000 1.340 90 I HN 0.608 nan 8.210 nan 0.000 0.455 91 C N 8.321 127.604 119.300 -0.028 0.000 2.289 91 C HA 0.560 5.019 4.460 -0.003 0.000 0.340 91 C C -0.335 174.642 174.990 -0.021 0.000 1.152 91 C CA -0.360 58.644 59.018 -0.024 0.000 1.650 91 C CB -1.633 26.091 27.740 -0.027 0.000 2.203 91 C HN 0.569 nan 8.230 nan 0.000 0.511 92 L N 6.598 127.814 121.223 -0.012 0.000 2.493 92 L HA 0.356 4.694 4.340 -0.003 0.000 0.265 92 L C 0.742 177.623 176.870 0.018 0.000 0.954 92 L CA -0.529 54.311 54.840 -0.000 0.000 0.844 92 L CB 2.119 44.179 42.059 0.002 0.000 1.302 92 L HN 0.637 nan 8.230 nan 0.000 0.405 93 D N 3.273 123.688 120.400 0.025 0.000 2.092 93 D HA -0.243 4.395 4.640 -0.003 0.000 0.193 93 D C 1.897 178.242 176.300 0.076 0.000 0.994 93 D CA 1.768 55.791 54.000 0.038 0.000 0.828 93 D CB -0.082 40.735 40.800 0.029 0.000 0.963 93 D HN 0.699 nan 8.370 nan 0.000 0.450 94 I N -0.817 119.814 120.570 0.101 0.000 2.423 94 I HA -0.210 3.959 4.170 -0.003 0.000 0.254 94 I C 2.209 178.461 176.117 0.224 0.000 1.151 94 I CA 1.132 62.555 61.300 0.205 0.000 1.421 94 I CB -0.506 37.645 38.000 0.252 0.000 1.079 94 I HN -0.085 nan 8.210 nan 0.000 0.431 95 L N 0.504 121.775 121.223 0.081 0.000 2.291 95 L HA -0.051 4.287 4.340 -0.003 0.000 0.214 95 L C 2.450 179.321 176.870 0.001 0.000 1.120 95 L CA 1.080 55.916 54.840 -0.008 0.000 0.799 95 L CB -0.612 41.413 42.059 -0.056 0.000 0.925 95 L HN 0.247 nan 8.230 nan 0.000 0.446 96 K N 0.122 120.548 120.400 0.042 0.000 2.108 96 K HA -0.023 4.295 4.320 -0.003 0.000 0.204 96 K C 0.370 177.020 176.600 0.082 0.000 1.036 96 K CA 1.378 57.689 56.287 0.039 0.000 0.965 96 K CB 0.376 32.891 32.500 0.025 0.000 0.804 96 K HN 0.304 nan 8.250 nan 0.000 0.454 97 D N -2.284 118.181 120.400 0.107 0.000 2.715 97 D HA -0.004 4.634 4.640 -0.003 0.000 0.418 97 D C -0.124 176.233 176.300 0.094 0.000 1.290 97 D CA -0.172 53.894 54.000 0.110 0.000 1.005 97 D CB -0.423 40.416 40.800 0.064 0.000 1.631 97 D HN -0.184 nan 8.370 nan 0.000 0.375 98 K N 0.986 121.442 120.400 0.094 0.000 3.025 98 K HA 0.132 4.450 4.320 -0.003 0.000 0.260 98 K C -0.546 176.139 176.600 0.143 0.000 1.023 98 K CA -0.344 55.989 56.287 0.076 0.000 1.194 98 K CB -0.633 31.899 32.500 0.054 0.000 1.094 98 K HN 0.415 nan 8.250 nan 0.000 0.460 99 W N 0.690 121.982 121.300 -0.014 0.000 2.351 99 W HA 0.353 5.011 4.660 -0.002 0.000 0.311 99 W C -0.722 175.783 176.519 -0.024 0.000 1.168 99 W CA -0.459 56.877 57.345 -0.015 0.000 1.200 99 W CB 1.103 30.559 29.460 -0.006 0.000 1.221 99 W HN -0.041 nan 8.180 nan 0.000 0.519 100 S N 6.634 121.757 115.700 -0.962 0.000 2.500 100 S HA 0.413 4.881 4.470 -0.003 0.000 0.301 100 S C -1.492 172.273 174.600 -1.391 0.000 1.092 100 S CA -1.706 55.929 58.200 -0.942 0.000 1.030 100 S CB 2.011 64.892 63.200 -0.533 0.000 1.031 100 S HN 0.395 nan 8.310 nan 0.000 0.483 101 P HA 0.001 nan 4.420 nan 0.000 0.223 101 P C 0.783 177.817 177.300 -0.442 0.000 1.144 101 P CA 0.841 63.637 63.100 -0.508 0.000 0.783 101 P CB -0.039 31.510 31.700 -0.252 0.000 0.771 102 A N -1.453 121.109 122.820 -0.431 0.000 2.238 102 A HA 0.098 4.416 4.320 -0.003 0.000 0.208 102 A C 1.126 178.505 177.584 -0.341 0.000 1.177 102 A CA 0.324 52.176 52.037 -0.308 0.000 0.804 102 A CB -0.876 17.986 19.000 -0.229 0.000 0.823 102 A HN 0.144 nan 8.150 nan 0.000 0.482 103 L N -0.939 119.930 121.223 -0.590 0.000 2.472 103 L HA 0.536 4.874 4.340 -0.003 0.000 0.256 103 L C 0.415 177.199 176.870 -0.143 0.000 1.111 103 L CA -0.854 53.751 54.840 -0.392 0.000 0.800 103 L CB 0.796 42.590 42.059 -0.441 0.000 1.286 103 L HN 0.594 nan 8.230 nan 0.000 0.479 104 Q N -1.402 118.451 119.800 0.088 0.000 2.814 104 Q HA 0.395 4.733 4.340 -0.003 0.000 0.322 104 Q C 0.434 176.566 176.000 0.220 0.000 0.861 104 Q CA -0.900 55.070 55.803 0.278 0.000 0.773 104 Q CB 1.263 30.092 28.738 0.152 0.000 1.423 104 Q HN 0.396 nan 8.270 nan 0.000 0.495 105 I N -0.014 120.640 120.570 0.140 0.000 2.185 105 I HA -0.317 3.851 4.170 -0.003 0.000 0.246 105 I C 2.599 178.691 176.117 -0.042 0.000 1.088 105 I CA 2.029 63.299 61.300 -0.051 0.000 1.347 105 I CB -0.443 37.420 38.000 -0.228 0.000 1.041 105 I HN 0.661 nan 8.210 nan 0.000 0.415 106 R N 0.459 120.952 120.500 -0.011 0.000 2.148 106 R HA -0.115 4.223 4.340 -0.003 0.000 0.223 106 R C 2.206 178.505 176.300 -0.002 0.000 1.088 106 R CA 1.648 57.738 56.100 -0.016 0.000 0.985 106 R CB -0.119 30.178 30.300 -0.005 0.000 0.880 106 R HN 0.304 nan 8.270 nan 0.000 0.451 107 T N 0.571 115.139 114.554 0.023 0.000 2.639 107 T HA -0.102 4.246 4.350 -0.003 0.000 0.261 107 T C 1.878 176.597 174.700 0.032 0.000 1.053 107 T CA 1.504 63.620 62.100 0.027 0.000 1.158 107 T CB -0.319 68.583 68.868 0.056 0.000 0.863 107 T HN 0.003 nan 8.240 nan 0.000 0.413 108 V N 2.088 122.044 119.914 0.071 0.000 2.252 108 V HA -0.232 3.886 4.120 -0.003 0.000 0.255 108 V C 2.529 178.602 176.094 -0.035 0.000 1.071 108 V CA 1.768 64.089 62.300 0.034 0.000 1.050 108 V CB -0.810 31.019 31.823 0.011 0.000 0.654 108 V HN 0.473 nan 8.190 nan 0.000 0.448 109 L N -1.399 119.790 121.223 -0.057 0.000 2.191 109 L HA -0.187 4.152 4.340 -0.003 0.000 0.212 109 L C 2.316 179.153 176.870 -0.055 0.000 1.103 109 L CA 1.366 56.161 54.840 -0.075 0.000 0.769 109 L CB -0.483 41.532 42.059 -0.073 0.000 0.908 109 L HN 0.359 nan 8.230 nan 0.000 0.438 110 L N -1.330 119.875 121.223 -0.030 0.000 2.162 110 L HA -0.087 4.252 4.340 -0.003 0.000 0.205 110 L C 2.682 179.538 176.870 -0.024 0.000 1.086 110 L CA 0.594 55.421 54.840 -0.022 0.000 0.778 110 L CB -0.121 41.932 42.059 -0.011 0.000 0.928 110 L HN 0.117 nan 8.230 nan 0.000 0.446 111 S N 0.280 115.969 115.700 -0.018 0.000 2.351 111 S HA -0.209 4.259 4.470 -0.003 0.000 0.220 111 S C 1.944 176.519 174.600 -0.041 0.000 1.035 111 S CA 1.570 59.759 58.200 -0.019 0.000 1.031 111 S CB -0.369 62.826 63.200 -0.008 0.000 0.928 111 S HN 0.251 nan 8.310 nan 0.000 0.433 112 I N 2.054 122.588 120.570 -0.059 0.000 2.194 112 I HA -0.290 3.878 4.170 -0.003 0.000 0.246 112 I C 2.772 178.827 176.117 -0.103 0.000 1.093 112 I CA 1.665 62.909 61.300 -0.093 0.000 1.355 112 I CB -0.419 37.505 38.000 -0.127 0.000 1.046 112 I HN 0.466 nan 8.210 nan 0.000 0.413 113 Q N 0.887 120.639 119.800 -0.081 0.000 2.488 113 Q HA -0.070 4.268 4.340 -0.003 0.000 0.211 113 Q C 1.917 177.887 176.000 -0.050 0.000 0.967 113 Q CA 1.086 56.845 55.803 -0.074 0.000 0.926 113 Q CB -0.012 28.700 28.738 -0.043 0.000 0.992 113 Q HN 0.504 nan 8.270 nan 0.000 0.506 114 A N 0.964 123.761 122.820 -0.039 0.000 1.878 114 A HA -0.022 4.296 4.320 -0.003 0.000 0.213 114 A C 1.885 179.464 177.584 -0.009 0.000 1.192 114 A CA 0.491 52.520 52.037 -0.014 0.000 0.619 114 A CB -0.469 18.525 19.000 -0.010 0.000 0.837 114 A HN 0.338 nan 8.150 nan 0.000 0.446 115 L N 0.428 121.632 121.223 -0.032 0.000 2.026 115 L HA -0.296 4.043 4.340 -0.003 0.000 0.231 115 L C 2.436 179.298 176.870 -0.013 0.000 1.095 115 L CA 2.127 56.949 54.840 -0.031 0.000 0.810 115 L CB -0.910 41.075 42.059 -0.124 0.000 0.909 115 L HN 0.450 nan 8.230 nan 0.000 0.444 116 L N -1.875 119.245 121.223 -0.171 0.000 2.270 116 L HA -0.248 4.090 4.340 -0.003 0.000 0.217 116 L C 2.304 179.249 176.870 0.125 0.000 1.107 116 L CA 1.479 56.222 54.840 -0.162 0.000 0.772 116 L CB -0.905 40.964 42.059 -0.317 0.000 0.902 116 L HN 0.289 nan 8.230 nan 0.000 0.439 117 S N -1.174 114.577 115.700 0.085 0.000 2.503 117 S HA 0.297 4.765 4.470 -0.003 0.000 0.217 117 S C 0.924 175.589 174.600 0.109 0.000 0.999 117 S CA 0.599 58.871 58.200 0.121 0.000 0.914 117 S CB 0.315 63.565 63.200 0.083 0.000 0.782 117 S HN 0.459 nan 8.310 nan 0.000 0.520 118 A N 2.071 124.934 122.820 0.071 0.000 3.399 118 A HA 0.469 4.787 4.320 -0.003 0.000 0.262 118 A C -3.174 174.385 177.584 -0.041 0.000 1.145 118 A CA -0.923 51.123 52.037 0.014 0.000 0.916 118 A CB 0.216 19.221 19.000 0.009 0.000 1.360 118 A HN 0.084 nan 8.150 nan 0.000 0.628 119 P HA 0.149 nan 4.420 nan 0.000 0.271 119 P C -0.380 176.641 177.300 -0.467 0.000 1.233 119 P CA 0.109 62.931 63.100 -0.464 0.000 0.764 119 P CB 0.529 31.673 31.700 -0.926 0.000 0.825 120 N N 5.397 123.883 118.700 -0.357 0.000 2.719 120 N HA 0.149 4.887 4.740 -0.003 0.000 0.243 120 N C -1.716 173.631 175.510 -0.272 0.000 1.104 120 N CA -2.513 50.397 53.050 -0.234 0.000 0.981 120 N CB 0.147 38.562 38.487 -0.119 0.000 1.290 120 N HN 0.124 nan 8.380 nan 0.000 0.513 121 P HA -0.045 nan 4.420 nan 0.000 0.220 121 P C -0.912 176.317 177.300 -0.118 0.000 1.148 121 P CA 1.195 64.153 63.100 -0.237 0.000 0.803 121 P CB 0.029 31.667 31.700 -0.104 0.000 0.782 122 D N -1.102 119.247 120.400 -0.086 0.000 2.460 122 D HA 0.108 4.746 4.640 -0.003 0.000 0.268 122 D C 0.200 176.471 176.300 -0.047 0.000 1.153 122 D CA -0.532 53.438 54.000 -0.049 0.000 0.929 122 D CB 0.105 40.889 40.800 -0.027 0.000 1.015 122 D HN -0.083 nan 8.370 nan 0.000 0.502 123 D N 1.116 121.484 120.400 -0.052 0.000 2.085 123 D HA -0.006 4.633 4.640 -0.003 0.000 0.199 123 D C -0.545 175.741 176.300 -0.024 0.000 0.981 123 D CA 0.885 54.861 54.000 -0.039 0.000 0.834 123 D CB -1.229 39.544 40.800 -0.044 0.000 0.992 123 D HN 0.396 nan 8.370 nan 0.000 0.457 128 D N 0.972 121.384 120.400 0.020 0.000 2.309 128 D HA -0.084 4.554 4.640 -0.003 0.000 0.212 128 D C 1.659 177.983 176.300 0.039 0.000 0.968 128 D CA 0.964 54.988 54.000 0.040 0.000 0.882 128 D CB -0.049 40.789 40.800 0.063 0.000 0.918 128 D HN 0.299 nan 8.370 nan 0.000 0.503 129 V N 1.066 120.972 119.914 -0.014 0.000 2.535 129 V HA -0.000 4.118 4.120 -0.003 0.000 0.246 129 V C 2.802 178.893 176.094 -0.005 0.000 1.045 129 V CA 1.127 63.370 62.300 -0.094 0.000 1.058 129 V CB -0.717 30.923 31.823 -0.305 0.000 0.689 129 V HN 0.265 nan 8.190 nan 0.000 0.461 130 A N 0.264 123.063 122.820 -0.035 0.000 1.877 130 A HA -0.243 4.075 4.320 -0.003 0.000 0.216 130 A C 2.152 179.777 177.584 0.068 0.000 1.186 130 A CA 2.077 54.110 52.037 -0.007 0.000 0.620 130 A CB -0.569 18.398 19.000 -0.055 0.000 0.822 130 A HN 0.487 nan 8.150 nan 0.000 0.443 131 E N -0.215 120.011 120.200 0.044 0.000 2.055 131 E HA -0.301 4.047 4.350 -0.003 0.000 0.209 131 E C 2.200 178.846 176.600 0.076 0.000 1.036 131 E CA 2.250 58.679 56.400 0.049 0.000 0.849 131 E CB -0.438 29.286 29.700 0.039 0.000 0.767 131 E HN 0.698 nan 8.360 nan 0.000 0.461 132 Q N -0.677 119.172 119.800 0.082 0.000 2.119 132 Q HA -0.152 4.186 4.340 -0.003 0.000 0.201 132 Q C 2.032 178.049 176.000 0.029 0.000 0.972 132 Q CA 1.647 57.485 55.803 0.058 0.000 0.847 132 Q CB -0.652 28.137 28.738 0.085 0.000 0.903 132 Q HN 0.458 nan 8.270 nan 0.000 0.433 133 W N 1.366 122.623 121.300 -0.072 0.000 2.283 133 W HA -0.335 4.323 4.660 -0.003 0.000 0.335 133 W C 2.140 178.621 176.519 -0.063 0.000 1.313 133 W CA 2.480 59.772 57.345 -0.088 0.000 1.263 133 W CB -0.738 28.631 29.460 -0.151 0.000 1.141 133 W HN 0.308 nan 8.180 nan 0.000 0.468 134 K N -0.670 119.851 120.400 0.202 0.000 2.147 134 K HA -0.150 4.168 4.320 -0.003 0.000 0.205 134 K C 2.085 178.708 176.600 0.038 0.000 1.049 134 K CA 2.210 58.560 56.287 0.105 0.000 0.936 134 K CB -0.459 32.087 32.500 0.075 0.000 0.722 134 K HN -0.088 nan 8.250 nan 0.000 0.446 135 T N -0.479 114.087 114.554 0.020 0.000 2.894 135 T HA 0.005 4.353 4.350 -0.003 0.000 0.258 135 T C 0.779 175.463 174.700 -0.027 0.000 1.043 135 T CA 1.188 63.288 62.100 -0.000 0.000 1.141 135 T CB -0.100 68.770 68.868 0.004 0.000 0.873 135 T HN 0.376 nan 8.240 nan 0.000 0.449 136 N N 0.109 118.774 118.700 -0.059 0.000 2.545 136 N HA 0.112 4.850 4.740 -0.003 0.000 0.283 136 N C 0.618 176.005 175.510 -0.206 0.000 1.596 136 N CA -0.013 52.976 53.050 -0.101 0.000 0.862 136 N CB 0.472 38.907 38.487 -0.085 0.000 1.422 136 N HN 0.120 nan 8.380 nan 0.000 0.489 137 E N 0.887 120.931 120.200 -0.260 0.000 2.786 137 E HA -0.407 3.941 4.350 -0.003 0.000 0.237 137 E C 1.661 178.056 176.600 -0.343 0.000 0.950 137 E CA 2.615 58.798 56.400 -0.361 0.000 1.380 137 E CB -0.467 29.121 29.700 -0.186 0.000 1.351 137 E HN 0.556 nan 8.360 nan 0.000 0.484 138 A N 0.700 123.394 122.820 -0.209 0.000 1.881 138 A HA -0.339 3.979 4.320 -0.003 0.000 0.219 138 A C 2.099 179.546 177.584 -0.228 0.000 1.215 138 A CA 2.466 54.392 52.037 -0.185 0.000 0.648 138 A CB -0.829 18.098 19.000 -0.121 0.000 0.832 138 A HN 0.448 nan 8.150 nan 0.000 0.455 139 Q N -1.335 118.341 119.800 -0.207 0.000 2.124 139 Q HA -0.116 4.222 4.340 -0.003 0.000 0.202 139 Q C 2.497 178.329 176.000 -0.280 0.000 0.977 139 Q CA 1.267 56.956 55.803 -0.191 0.000 0.850 139 Q CB -0.354 28.300 28.738 -0.141 0.000 0.901 139 Q HN 0.717 nan 8.270 nan 0.000 0.429 140 A N 1.017 123.593 122.820 -0.407 0.000 1.908 140 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 140 A C 1.901 179.026 177.584 -0.765 0.000 1.181 140 A CA 1.233 52.891 52.037 -0.631 0.000 0.627 140 A CB -0.430 17.908 19.000 -1.104 0.000 0.818 140 A HN 0.233 nan 8.150 nan 0.000 0.445 141 I N -0.243 119.925 120.570 -0.670 0.000 2.110 141 I HA -0.193 3.976 4.170 -0.003 0.000 0.236 141 I C 2.292 178.235 176.117 -0.291 0.000 1.068 141 I CA 1.392 62.419 61.300 -0.456 0.000 1.333 141 I CB -1.825 35.995 38.000 -0.300 0.000 1.054 141 I HN 0.465 nan 8.210 nan 0.000 0.402 142 E N 0.311 120.377 120.200 -0.224 0.000 2.172 142 E HA -0.310 4.038 4.350 -0.003 0.000 0.213 142 E C 2.052 178.561 176.600 -0.151 0.000 1.051 142 E CA 2.798 59.105 56.400 -0.154 0.000 0.860 142 E CB 0.018 29.633 29.700 -0.141 0.000 0.755 142 E HN 0.507 nan 8.360 nan 0.000 0.462 143 T N -0.029 114.376 114.554 -0.248 0.000 2.770 143 T HA -0.065 4.284 4.350 -0.003 0.000 0.263 143 T C 1.847 176.317 174.700 -0.384 0.000 1.039 143 T CA 1.229 63.126 62.100 -0.338 0.000 1.142 143 T CB -0.247 68.212 68.868 -0.681 0.000 0.868 143 T HN 0.326 nan 8.240 nan 0.000 0.435 144 A N 1.602 124.238 122.820 -0.307 0.000 1.908 144 A HA -0.132 4.187 4.320 -0.003 0.000 0.218 144 A C 2.308 179.883 177.584 -0.015 0.000 1.181 144 A CA 1.772 53.756 52.037 -0.090 0.000 0.627 144 A CB -0.587 18.373 19.000 -0.066 0.000 0.818 144 A HN 0.361 nan 8.150 nan 0.000 0.445 145 R N -0.778 119.670 120.500 -0.087 0.000 2.120 145 R HA -0.092 4.246 4.340 -0.003 0.000 0.234 145 R C 2.317 178.674 176.300 0.096 0.000 1.123 145 R CA 1.269 57.364 56.100 -0.009 0.000 0.975 145 R CB -0.307 29.973 30.300 -0.034 0.000 0.866 145 R HN 0.537 nan 8.270 nan 0.000 0.446 146 A N -0.164 122.718 122.820 0.104 0.000 1.855 146 A HA -0.130 4.188 4.320 -0.003 0.000 0.213 146 A C 1.420 179.219 177.584 0.359 0.000 1.195 146 A CA 0.917 53.066 52.037 0.187 0.000 0.610 146 A CB -0.853 18.237 19.000 0.150 0.000 0.837 146 A HN 0.424 nan 8.150 nan 0.000 0.444 147 W N 0.845 122.239 121.300 0.155 0.000 2.303 147 W HA -0.142 4.516 4.660 -0.003 0.000 0.287 147 W C 2.388 179.179 176.519 0.453 0.000 1.213 147 W CA 1.317 58.895 57.345 0.389 0.000 1.203 147 W CB -1.701 28.031 29.460 0.454 0.000 1.136 147 W HN 0.264 nan 8.180 nan 0.000 0.547 148 T N -0.023 114.864 114.554 0.555 0.000 2.698 148 T HA -0.111 4.238 4.350 -0.003 0.000 0.260 148 T C 1.893 176.762 174.700 0.282 0.000 1.044 148 T CA 1.660 64.044 62.100 0.474 0.000 1.149 148 T CB -0.120 69.023 68.868 0.458 0.000 0.864 148 T HN 0.102 nan 8.240 nan 0.000 0.419 149 R N 0.827 121.445 120.500 0.197 0.000 2.170 149 R HA -0.015 4.324 4.340 -0.003 0.000 0.242 149 R C 2.383 178.704 176.300 0.035 0.000 1.145 149 R CA 0.882 57.041 56.100 0.098 0.000 0.984 149 R CB -0.574 29.765 30.300 0.064 0.000 0.869 149 R HN 0.355 nan 8.270 nan 0.000 0.455 150 L N -0.093 121.144 121.223 0.023 0.000 2.022 150 L HA -0.123 4.215 4.340 -0.003 0.000 0.204 150 L C 1.311 177.963 176.870 -0.363 0.000 1.076 150 L CA 1.563 56.224 54.840 -0.299 0.000 0.749 150 L CB -0.048 41.598 42.059 -0.687 0.000 0.903 150 L HN 0.136 nan 8.230 nan 0.000 0.439 151 Y N -1.205 119.117 120.300 0.036 0.000 2.457 151 Y HA 0.350 4.898 4.550 -0.003 0.000 0.263 151 Y C 1.177 177.068 175.900 -0.014 0.000 1.164 151 Y CA 0.259 58.372 58.100 0.020 0.000 1.274 151 Y CB 0.032 38.530 38.460 0.064 0.000 1.097 151 Y HN 0.166 nan 8.280 nan 0.000 0.523 152 A N 0.257 123.159 122.820 0.137 0.000 2.643 152 A HA 0.480 4.798 4.320 -0.003 0.000 0.295 152 A C -0.027 177.479 177.584 -0.130 0.000 1.065 152 A CA -0.305 51.655 52.037 -0.128 0.000 0.986 152 A CB -0.248 18.442 19.000 -0.515 0.000 1.212 152 A HN 0.181 nan 8.150 nan 0.000 0.516 153 M N 2.270 121.852 119.600 -0.030 0.000 2.018 153 M HA 0.239 4.717 4.480 -0.003 0.000 0.311 153 M C -0.289 176.001 176.300 -0.016 0.000 0.928 153 M CA -0.228 55.061 55.300 -0.018 0.000 0.911 153 M CB 0.351 32.955 32.600 0.008 0.000 1.447 153 M HN 0.646 nan 8.290 nan 0.000 0.407 154 N N 1.536 120.227 118.700 -0.017 0.000 2.753 154 N HA -0.160 4.578 4.740 -0.003 0.000 0.252 154 N C -1.017 174.490 175.510 -0.006 0.000 1.071 154 N CA 0.101 53.146 53.050 -0.008 0.000 0.690 154 N CB -1.488 36.996 38.487 -0.005 0.000 0.906 154 N HN 0.761 nan 8.380 nan 0.000 0.552 155 N N 0.972 119.670 118.700 -0.004 0.000 2.906 155 N HA 0.145 4.883 4.740 -0.003 0.000 0.282 155 N C 0.807 176.321 175.510 0.007 0.000 1.293 155 N CA 0.016 53.070 53.050 0.007 0.000 1.059 155 N CB -0.234 38.262 38.487 0.015 0.000 1.388 155 N HN 0.633 nan 8.380 nan 0.000 0.533 156 I N 0.000 120.572 120.570 0.003 0.000 2.984 156 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 156 I CA 0.000 61.302 61.300 0.003 0.000 1.566 156 I CB 0.000 38.001 38.000 0.002 0.000 1.214 156 I HN 0.000 nan 8.210 nan 0.000 0.494