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 2j87_1_C DATA FIRST_RESID 4 DATA SEQUENCE GHIQLIIGPM FSGKSTELIR RVRRYQIAQY KCVTIKYSND XXXXXXXXXX DATA SEQUENCE DKNNFEALEA TKLCDVLQSI TDFSVIGIDE GQFFPDIVEF CERMANEGKI DATA SEQUENCE VIVAALDGTF QRKPFNNILN LLILSEMVVK LTAVCMKCFK EASFSKRLGE DATA SEQUENCE ETEIEIIGGN DMYQSVCRKC YVG 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.987 174.900 0.145 0.000 0.946 4 G CA 0.000 45.140 45.100 0.067 0.000 0.502 5 H N -1.681 117.378 119.070 -0.019 0.000 3.016 5 H HA 0.550 5.106 4.556 -0.000 0.000 0.289 5 H C -2.138 173.168 175.328 -0.036 0.000 1.224 5 H CA -0.757 55.282 56.048 -0.015 0.000 1.485 5 H CB 0.489 30.257 29.762 0.010 0.000 1.999 5 H HN 0.638 nan 8.280 nan 0.000 0.511 6 I N 4.173 124.586 120.570 -0.261 0.000 2.466 6 I HA 0.304 4.474 4.170 0.000 0.000 0.289 6 I C -0.391 175.610 176.117 -0.193 0.000 1.026 6 I CA -0.635 60.483 61.300 -0.303 0.000 1.078 6 I CB 1.969 39.896 38.000 -0.121 0.000 1.249 6 I HN 0.558 nan 8.210 nan 0.000 0.429 7 Q N 5.220 124.882 119.800 -0.229 0.000 2.204 7 Q HA 0.694 5.034 4.340 0.000 0.000 0.254 7 Q C -1.231 174.741 176.000 -0.048 0.000 0.981 7 Q CA -0.852 54.921 55.803 -0.050 0.000 0.897 7 Q CB 3.036 31.768 28.738 -0.010 0.000 1.273 7 Q HN 0.395 nan 8.270 nan 0.000 0.464 8 L N 2.091 123.304 121.223 -0.016 0.000 2.513 8 L HA 0.556 4.897 4.340 0.000 0.000 0.261 8 L C -1.989 174.869 176.870 -0.020 0.000 0.945 8 L CA -0.600 54.225 54.840 -0.024 0.000 0.848 8 L CB 2.045 44.091 42.059 -0.022 0.000 1.334 8 L HN 0.648 nan 8.230 nan 0.000 0.407 9 I N 5.297 125.849 120.570 -0.031 0.000 2.582 9 I HA 0.577 4.747 4.170 0.000 0.000 0.292 9 I C 0.186 176.273 176.117 -0.050 0.000 1.066 9 I CA -0.183 61.097 61.300 -0.034 0.000 1.053 9 I CB 1.991 39.971 38.000 -0.033 0.000 1.241 9 I HN 0.569 nan 8.210 nan 0.000 0.421 10 I N 1.257 121.796 120.570 -0.052 0.000 3.550 10 I HA 1.100 5.270 4.170 0.000 0.000 0.307 10 I C 0.137 176.211 176.117 -0.072 0.000 1.178 10 I CA -0.997 60.264 61.300 -0.064 0.000 1.001 10 I CB 1.937 39.906 38.000 -0.052 0.000 1.360 10 I HN 0.776 nan 8.210 nan 0.000 0.477 11 G N 0.406 109.158 108.800 -0.081 0.000 2.381 11 G HA2 0.159 4.119 3.960 0.000 0.000 0.672 11 G HA3 0.159 4.119 3.960 0.000 0.000 0.672 11 G C -3.311 171.530 174.900 -0.100 0.000 1.324 11 G CA -0.469 44.569 45.100 -0.102 0.000 0.975 11 G HN 0.626 nan 8.290 nan 0.000 0.593 12 P HA 0.341 nan 4.420 nan 0.000 0.312 12 P C 0.560 177.754 177.300 -0.176 0.000 1.307 12 P CA -0.254 62.791 63.100 -0.092 0.000 0.738 12 P CB 0.350 32.023 31.700 -0.045 0.000 1.422 13 M N -2.052 117.359 119.600 -0.314 0.000 2.197 13 M HA 0.225 4.705 4.480 0.000 0.000 0.305 13 M C 0.359 176.327 176.300 -0.553 0.000 1.162 13 M CA -0.026 54.911 55.300 -0.604 0.000 1.099 13 M CB -0.316 31.645 32.600 -1.065 0.000 1.430 13 M HN 0.242 nan 8.290 nan 0.000 0.481 14 F N -2.099 117.845 119.950 -0.010 0.000 2.890 14 F HA -0.302 4.224 4.527 -0.002 0.000 0.346 14 F C 1.595 177.383 175.800 -0.020 0.000 0.660 14 F CA 0.861 58.857 58.000 -0.008 0.000 1.091 14 F CB -2.706 36.296 39.000 0.003 0.000 1.535 14 F HN 0.627 nan 8.300 nan 0.000 0.314 15 S N -0.353 115.373 115.700 0.044 0.000 2.419 15 S HA 0.186 4.656 4.470 0.000 0.000 0.235 15 S C 2.064 176.673 174.600 0.015 0.000 1.019 15 S CA 1.585 59.791 58.200 0.009 0.000 0.982 15 S CB -0.536 62.637 63.200 -0.046 0.000 0.789 15 S HN 1.533 nan 8.310 nan 0.000 0.490 16 G N 0.893 109.707 108.800 0.023 0.000 2.131 16 G HA2 -0.219 3.742 3.960 0.000 0.000 0.201 16 G HA3 -0.219 3.742 3.960 0.000 0.000 0.201 16 G C 0.651 175.550 174.900 -0.002 0.000 1.000 16 G CA 0.400 45.511 45.100 0.019 0.000 0.680 16 G HN 0.416 nan 8.290 nan 0.000 0.514 17 K N 0.889 121.275 120.400 -0.023 0.000 1.965 17 K HA -0.114 4.206 4.320 0.000 0.000 0.218 17 K C 2.927 179.511 176.600 -0.026 0.000 1.048 17 K CA 2.006 58.269 56.287 -0.038 0.000 0.960 17 K CB -0.560 31.897 32.500 -0.072 0.000 0.732 17 K HN 0.620 nan 8.250 nan 0.000 0.444 18 S N 1.050 116.735 115.700 -0.026 0.000 2.400 18 S HA -0.213 4.257 4.470 0.000 0.000 0.234 18 S C 2.092 176.695 174.600 0.004 0.000 1.049 18 S CA 2.166 60.360 58.200 -0.010 0.000 1.039 18 S CB -1.133 62.067 63.200 0.001 0.000 0.856 18 S HN 0.289 nan 8.310 nan 0.000 0.465 19 T N 1.785 116.344 114.554 0.008 0.000 2.777 19 T HA -0.039 4.311 4.350 0.000 0.000 0.266 19 T C 1.785 176.493 174.700 0.013 0.000 1.040 19 T CA 1.458 63.567 62.100 0.015 0.000 1.141 19 T CB -0.443 68.436 68.868 0.018 0.000 0.868 19 T HN 0.603 nan 8.240 nan 0.000 0.444 20 E N 1.583 121.787 120.200 0.007 0.000 2.038 20 E HA -0.135 4.215 4.350 0.000 0.000 0.195 20 E C 2.060 178.668 176.600 0.014 0.000 1.000 20 E CA 0.889 57.294 56.400 0.009 0.000 0.803 20 E CB -0.769 28.933 29.700 0.002 0.000 0.750 20 E HN 0.274 nan 8.360 nan 0.000 0.448 21 L N 0.871 122.097 121.223 0.006 0.000 2.011 21 L HA -0.234 4.106 4.340 0.000 0.000 0.225 21 L C 2.420 179.301 176.870 0.018 0.000 1.084 21 L CA 2.587 57.430 54.840 0.005 0.000 0.791 21 L CB -1.359 40.696 42.059 -0.007 0.000 0.898 21 L HN 0.513 nan 8.230 nan 0.000 0.440 22 I N -0.491 120.091 120.570 0.020 0.000 2.208 22 I HA -0.284 3.886 4.170 0.000 0.000 0.245 22 I C 2.676 178.816 176.117 0.038 0.000 1.097 22 I CA 1.969 63.286 61.300 0.030 0.000 1.363 22 I CB -0.647 37.371 38.000 0.031 0.000 1.051 22 I HN 0.446 nan 8.210 nan 0.000 0.413 23 R N 0.591 121.110 120.500 0.032 0.000 2.096 23 R HA -0.204 4.136 4.340 0.000 0.000 0.240 23 R C 2.542 178.872 176.300 0.050 0.000 1.139 23 R CA 1.904 58.024 56.100 0.033 0.000 0.952 23 R CB -0.312 30.002 30.300 0.023 0.000 0.854 23 R HN 0.398 nan 8.270 nan 0.000 0.436 24 R N -0.285 120.251 120.500 0.061 0.000 2.127 24 R HA -0.102 4.238 4.340 0.000 0.000 0.238 24 R C 2.237 178.646 176.300 0.181 0.000 1.134 24 R CA 1.511 57.677 56.100 0.110 0.000 0.975 24 R CB -0.124 30.231 30.300 0.092 0.000 0.865 24 R HN 0.152 nan 8.270 nan 0.000 0.447 25 V N 0.291 120.274 119.914 0.115 0.000 2.273 25 V HA -0.178 3.943 4.120 0.000 0.000 0.242 25 V C 2.317 178.504 176.094 0.155 0.000 1.035 25 V CA 1.353 63.725 62.300 0.121 0.000 1.013 25 V CB -0.546 31.309 31.823 0.054 0.000 0.652 25 V HN 0.256 nan 8.190 nan 0.000 0.452 26 R N -0.176 120.383 120.500 0.098 0.000 2.134 26 R HA -0.264 4.076 4.340 0.000 0.000 0.248 26 R C 2.559 178.893 176.300 0.058 0.000 1.143 26 R CA 2.239 58.385 56.100 0.076 0.000 0.957 26 R CB -0.399 29.931 30.300 0.049 0.000 0.867 26 R HN 0.433 nan 8.270 nan 0.000 0.441 27 R N -0.993 119.525 120.500 0.031 0.000 2.224 27 R HA -0.278 4.062 4.340 0.000 0.000 0.251 27 R C 2.217 178.410 176.300 -0.178 0.000 1.123 27 R CA 2.597 58.648 56.100 -0.081 0.000 0.944 27 R CB -0.637 29.589 30.300 -0.124 0.000 0.910 27 R HN 0.369 nan 8.270 nan 0.000 0.440 28 Y N -0.191 120.007 120.300 -0.170 0.000 2.243 28 Y HA -0.151 4.399 4.550 -0.000 0.000 0.293 28 Y C 2.727 178.551 175.900 -0.127 0.000 1.124 28 Y CA 1.362 59.235 58.100 -0.378 0.000 1.159 28 Y CB -0.423 37.775 38.460 -0.435 0.000 1.008 28 Y HN 0.205 nan 8.280 nan 0.000 0.527 29 Q N 0.140 120.048 119.800 0.181 0.000 2.061 29 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 29 Q C 1.971 178.057 176.000 0.144 0.000 0.984 29 Q CA 1.818 57.736 55.803 0.193 0.000 0.846 29 Q CB -0.382 28.447 28.738 0.152 0.000 0.902 29 Q HN 0.470 nan 8.270 nan 0.000 0.421 30 I N 0.284 120.903 120.570 0.081 0.000 3.241 30 I HA -0.068 4.102 4.170 0.000 0.000 0.280 30 I C 0.935 177.083 176.117 0.053 0.000 1.320 30 I CA 0.682 62.015 61.300 0.054 0.000 1.413 30 I CB -0.111 37.903 38.000 0.023 0.000 1.060 30 I HN 0.216 nan 8.210 nan 0.000 0.500 31 A N 0.089 122.957 122.820 0.081 0.000 2.545 31 A HA 0.281 4.601 4.320 0.000 0.000 0.277 31 A C 0.260 178.009 177.584 0.274 0.000 1.301 31 A CA -0.266 51.850 52.037 0.132 0.000 0.935 31 A CB -0.203 18.835 19.000 0.064 0.000 1.093 31 A HN 0.423 nan 8.150 nan 0.000 0.519 32 Q N -1.248 118.686 119.800 0.223 0.000 2.455 32 Q HA -0.208 4.132 4.340 0.000 0.000 0.343 32 Q C -1.351 174.799 176.000 0.249 0.000 1.458 32 Q CA 1.041 56.955 55.803 0.184 0.000 0.923 32 Q CB -2.687 26.107 28.738 0.093 0.000 1.149 32 Q HN 0.635 nan 8.270 nan 0.000 0.357 33 Y N -0.014 120.338 120.300 0.087 0.000 2.509 33 Y HA 0.378 4.929 4.550 0.003 0.000 0.341 33 Y C 0.884 176.845 175.900 0.101 0.000 1.038 33 Y CA -1.245 56.919 58.100 0.106 0.000 1.089 33 Y CB 1.215 39.786 38.460 0.185 0.000 1.241 33 Y HN -0.084 nan 8.280 nan 0.000 0.468 34 K N 2.495 123.000 120.400 0.175 0.000 2.228 34 K HA 0.252 4.572 4.320 0.000 0.000 0.284 34 K C -1.079 175.791 176.600 0.451 0.000 1.088 34 K CA 0.137 56.506 56.287 0.137 0.000 0.941 34 K CB -0.479 31.942 32.500 -0.132 0.000 1.158 34 K HN 0.533 nan 8.250 nan 0.000 0.438 35 C N 2.053 121.661 119.300 0.513 0.000 2.411 35 C HA 0.663 5.123 4.460 0.000 0.000 0.330 35 C C 0.278 175.390 174.990 0.202 0.000 1.224 35 C CA -0.965 58.261 59.018 0.347 0.000 1.770 35 C CB 1.616 29.487 27.740 0.219 0.000 2.297 35 C HN 0.579 nan 8.230 nan 0.000 0.507 36 V N 2.284 122.146 119.914 -0.086 0.000 3.114 36 V HA 0.802 4.922 4.120 0.000 0.000 0.308 36 V C -0.943 175.045 176.094 -0.177 0.000 1.168 36 V CA -0.022 62.070 62.300 -0.346 0.000 1.015 36 V CB 2.882 34.176 31.823 -0.881 0.000 1.050 36 V HN 0.965 nan 8.190 nan 0.000 0.433 37 T N 6.080 120.539 114.554 -0.159 0.000 2.906 37 T HA 0.578 4.929 4.350 0.000 0.000 0.302 37 T C -0.509 174.135 174.700 -0.094 0.000 1.002 37 T CA -0.084 61.960 62.100 -0.092 0.000 0.988 37 T CB 0.803 69.648 68.868 -0.038 0.000 0.972 37 T HN 0.560 nan 8.240 nan 0.000 0.447 38 I N 3.538 124.047 120.570 -0.102 0.000 2.532 38 I HA 0.594 4.765 4.170 0.000 0.000 0.292 38 I C -0.016 176.116 176.117 0.026 0.000 1.014 38 I CA -0.768 60.473 61.300 -0.098 0.000 1.340 38 I CB 0.993 38.837 38.000 -0.259 0.000 1.422 38 I HN 0.527 nan 8.210 nan 0.000 0.528 39 K N 4.166 124.654 120.400 0.146 0.000 2.555 39 K HA 0.408 4.728 4.320 0.000 0.000 0.279 39 K C -1.336 175.499 176.600 0.391 0.000 0.986 39 K CA -0.938 55.523 56.287 0.290 0.000 0.880 39 K CB 0.568 33.158 32.500 0.151 0.000 1.474 39 K HN 0.333 nan 8.250 nan 0.000 0.433 40 Y N 0.956 121.357 120.300 0.169 0.000 2.319 40 Y HA 0.247 4.797 4.550 0.000 0.000 0.328 40 Y C 1.152 177.022 175.900 -0.050 0.000 1.133 40 Y CA 0.754 58.813 58.100 -0.068 0.000 1.265 40 Y CB 1.246 39.579 38.460 -0.213 0.000 1.218 40 Y HN 0.843 nan 8.280 nan 0.000 0.508 41 S N 2.397 117.728 115.700 -0.614 0.000 2.591 41 S HA 0.122 4.593 4.470 0.000 0.000 0.235 41 S C 0.045 174.374 174.600 -0.452 0.000 1.074 41 S CA 0.397 58.365 58.200 -0.387 0.000 0.925 41 S CB -0.129 62.893 63.200 -0.298 0.000 0.818 41 S HN 0.779 nan 8.310 nan 0.000 0.535 42 N N 3.276 121.517 118.700 -0.765 0.000 2.531 42 N HA -0.109 4.631 4.740 0.000 0.000 0.279 42 N C -1.069 174.280 175.510 -0.268 0.000 1.267 42 N CA 0.985 53.748 53.050 -0.478 0.000 0.663 42 N CB -1.288 37.041 38.487 -0.262 0.000 0.886 42 N HN 0.881 nan 8.380 nan 0.000 0.544 55 K N 1.037 121.402 120.400 -0.058 0.000 2.606 55 K HA 0.397 4.717 4.320 0.000 0.000 0.259 55 K C -0.836 175.716 176.600 -0.080 0.000 1.001 55 K CA -0.691 55.556 56.287 -0.066 0.000 0.881 55 K CB 0.894 33.350 32.500 -0.074 0.000 1.288 55 K HN 0.309 nan 8.250 nan 0.000 0.452 56 N N 1.287 119.941 118.700 -0.077 0.000 2.178 56 N HA -0.027 4.713 4.740 0.000 0.000 0.217 56 N C 0.194 175.612 175.510 -0.153 0.000 1.342 56 N CA 0.671 53.667 53.050 -0.090 0.000 0.884 56 N CB 0.234 38.683 38.487 -0.062 0.000 1.105 56 N HN 0.767 nan 8.380 nan 0.000 0.444 57 N N -0.833 117.749 118.700 -0.196 0.000 3.174 57 N HA 0.244 4.984 4.740 0.000 0.000 0.286 57 N C -1.467 173.648 175.510 -0.659 0.000 1.151 57 N CA 0.046 52.850 53.050 -0.410 0.000 1.386 57 N CB 0.517 38.834 38.487 -0.282 0.000 0.951 57 N HN 0.395 nan 8.380 nan 0.000 1.170 58 F N 1.923 121.877 119.950 0.007 0.000 2.872 58 F HA 0.409 4.936 4.527 -0.000 0.000 0.365 58 F C -0.389 175.421 175.800 0.017 0.000 1.296 58 F CA -0.647 57.361 58.000 0.014 0.000 1.199 58 F CB 0.803 39.812 39.000 0.014 0.000 1.687 58 F HN 0.022 nan 8.300 nan 0.000 0.604 59 E N 1.187 121.480 120.200 0.154 0.000 9.128 59 E HA -0.095 4.255 4.350 0.000 0.000 0.466 59 E C -0.053 176.567 176.600 0.034 0.000 1.362 59 E CA 0.952 57.407 56.400 0.091 0.000 2.366 59 E CB -0.348 29.417 29.700 0.108 0.000 1.025 59 E HN 1.361 nan 8.360 nan 0.000 0.333 60 A N -0.719 122.088 122.820 -0.021 0.000 2.436 60 A HA -0.167 4.153 4.320 0.000 0.000 0.686 60 A C -0.236 177.299 177.584 -0.080 0.000 0.139 60 A CA 1.042 53.039 52.037 -0.066 0.000 0.026 60 A CB -0.882 18.105 19.000 -0.022 0.000 3.974 60 A HN 0.444 nan 8.150 nan 0.000 0.548 61 L N 0.339 121.499 121.223 -0.105 0.000 2.585 61 L HA 0.934 5.274 4.340 0.000 0.000 0.260 61 L C 0.639 177.471 176.870 -0.063 0.000 1.085 61 L CA -0.373 54.412 54.840 -0.092 0.000 0.913 61 L CB 1.251 43.242 42.059 -0.114 0.000 1.638 61 L HN 0.966 nan 8.230 nan 0.000 0.531 62 E N -0.449 119.718 120.200 -0.054 0.000 2.343 62 E HA 0.654 5.005 4.350 0.000 0.000 0.286 62 E C -1.789 174.799 176.600 -0.020 0.000 0.915 62 E CA -0.328 56.056 56.400 -0.027 0.000 0.784 62 E CB 1.983 31.651 29.700 -0.054 0.000 1.251 62 E HN 0.663 nan 8.360 nan 0.000 0.407 63 A N 1.733 124.583 122.820 0.049 0.000 2.535 63 A HA 0.716 5.037 4.320 0.000 0.000 0.296 63 A C 0.069 177.733 177.584 0.133 0.000 1.248 63 A CA 0.077 52.157 52.037 0.073 0.000 0.686 63 A CB 1.453 20.489 19.000 0.059 0.000 1.315 63 A HN 0.644 nan 8.150 nan 0.000 0.460 64 T N -2.787 111.854 114.554 0.146 0.000 2.993 64 T HA 0.388 4.738 4.350 0.000 0.000 0.260 64 T C 0.022 174.921 174.700 0.331 0.000 0.939 64 T CA 0.192 62.331 62.100 0.065 0.000 0.886 64 T CB -0.079 68.716 68.868 -0.122 0.000 1.209 64 T HN 0.505 nan 8.240 nan 0.000 0.518 65 K N 1.343 121.927 120.400 0.307 0.000 2.637 65 K HA 0.491 4.811 4.320 0.000 0.000 0.248 65 K C 0.021 176.611 176.600 -0.017 0.000 0.971 65 K CA -0.431 55.986 56.287 0.217 0.000 0.858 65 K CB 2.237 34.794 32.500 0.095 0.000 1.170 65 K HN -0.059 nan 8.250 nan 0.000 0.443 66 L N 0.467 121.520 121.223 -0.283 0.000 2.263 66 L HA -0.281 4.059 4.340 0.000 0.000 0.216 66 L C 1.900 178.456 176.870 -0.523 0.000 1.111 66 L CA 1.174 55.515 54.840 -0.830 0.000 0.773 66 L CB -0.510 40.570 42.059 -1.633 0.000 0.906 66 L HN 0.729 nan 8.230 nan 0.000 0.439 67 C N -0.056 119.129 119.300 -0.191 0.000 2.432 67 C HA -0.110 4.351 4.460 0.000 0.000 0.282 67 C C 2.375 177.367 174.990 0.004 0.000 1.388 67 C CA 0.417 59.429 59.018 -0.010 0.000 1.777 67 C CB -0.858 26.906 27.740 0.039 0.000 1.882 67 C HN 0.593 nan 8.230 nan 0.000 0.520 68 D N 1.357 121.739 120.400 -0.030 0.000 2.085 68 D HA -0.122 4.518 4.640 0.000 0.000 0.199 68 D C 2.242 178.537 176.300 -0.008 0.000 0.981 68 D CA 1.799 55.792 54.000 -0.011 0.000 0.834 68 D CB -1.026 39.764 40.800 -0.017 0.000 0.992 68 D HN 0.485 nan 8.370 nan 0.000 0.457 69 V N 0.198 120.085 119.914 -0.046 0.000 2.688 69 V HA -0.200 3.920 4.120 0.000 0.000 0.256 69 V C 2.537 178.652 176.094 0.035 0.000 1.084 69 V CA 1.019 63.299 62.300 -0.032 0.000 1.103 69 V CB -1.164 30.601 31.823 -0.097 0.000 0.688 69 V HN 0.078 nan 8.190 nan 0.000 0.480 70 L N -0.165 121.111 121.223 0.089 0.000 2.082 70 L HA -0.359 3.981 4.340 0.000 0.000 0.223 70 L C 2.826 179.766 176.870 0.117 0.000 1.086 70 L CA 2.686 57.638 54.840 0.187 0.000 0.793 70 L CB -0.444 41.735 42.059 0.200 0.000 0.896 70 L HN 0.484 nan 8.230 nan 0.000 0.441 71 Q N -0.901 118.946 119.800 0.079 0.000 2.096 71 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 71 Q C 2.219 178.266 176.000 0.078 0.000 0.982 71 Q CA 2.492 58.334 55.803 0.064 0.000 0.850 71 Q CB -0.152 28.613 28.738 0.045 0.000 0.901 71 Q HN 0.547 nan 8.270 nan 0.000 0.422 72 S N -0.356 115.395 115.700 0.085 0.000 2.387 72 S HA -0.002 4.468 4.470 0.000 0.000 0.221 72 S C 1.504 176.232 174.600 0.214 0.000 1.041 72 S CA 0.669 58.942 58.200 0.120 0.000 0.959 72 S CB -0.261 62.993 63.200 0.091 0.000 0.843 72 S HN 0.602 nan 8.310 nan 0.000 0.488 73 I N 0.958 121.626 120.570 0.164 0.000 3.294 73 I HA 0.021 4.192 4.170 0.000 0.000 0.287 73 I C 1.639 177.930 176.117 0.291 0.000 1.328 73 I CA 0.754 62.189 61.300 0.225 0.000 1.375 73 I CB -1.290 36.747 38.000 0.062 0.000 1.045 73 I HN 0.008 nan 8.210 nan 0.000 0.522 74 T N 0.551 115.227 114.554 0.204 0.000 3.051 74 T HA -0.090 4.261 4.350 0.000 0.000 0.269 74 T C 1.020 175.776 174.700 0.093 0.000 1.127 74 T CA 1.550 63.720 62.100 0.117 0.000 1.107 74 T CB -0.376 68.537 68.868 0.075 0.000 0.898 74 T HN 0.528 nan 8.240 nan 0.000 0.517 75 D N -0.324 120.150 120.400 0.123 0.000 2.469 75 D HA 0.204 4.844 4.640 0.000 0.000 0.215 75 D C -0.596 175.602 176.300 -0.169 0.000 1.154 75 D CA -0.118 53.849 54.000 -0.055 0.000 0.832 75 D CB 0.194 40.898 40.800 -0.159 0.000 1.008 75 D HN 0.341 nan 8.370 nan 0.000 0.506 76 F N 1.319 121.269 119.950 0.000 0.000 2.420 76 F HA 0.152 4.679 4.527 -0.000 0.000 0.342 76 F C 1.963 177.764 175.800 0.002 0.000 1.113 76 F CA -0.690 57.316 58.000 0.009 0.000 1.059 76 F CB 1.721 40.732 39.000 0.019 0.000 1.128 76 F HN -0.233 nan 8.300 nan 0.000 0.475 77 S N 0.887 116.682 115.700 0.159 0.000 2.387 77 S HA 0.032 4.502 4.470 0.000 0.000 0.226 77 S C 0.409 175.084 174.600 0.125 0.000 1.026 77 S CA 0.387 58.662 58.200 0.125 0.000 0.972 77 S CB -0.353 62.917 63.200 0.117 0.000 0.814 77 S HN 0.241 nan 8.310 nan 0.000 0.477 78 V N 1.725 121.733 119.914 0.157 0.000 2.555 78 V HA 0.616 4.736 4.120 0.000 0.000 0.302 78 V C -0.562 175.535 176.094 0.005 0.000 1.038 78 V CA -0.902 61.402 62.300 0.008 0.000 0.887 78 V CB 1.374 33.152 31.823 -0.074 0.000 0.991 78 V HN 0.366 nan 8.190 nan 0.000 0.434 79 I N 2.784 123.312 120.570 -0.070 0.000 2.499 79 I HA 0.697 4.867 4.170 0.000 0.000 0.288 79 I C 0.462 176.531 176.117 -0.080 0.000 1.048 79 I CA -0.370 60.892 61.300 -0.063 0.000 1.062 79 I CB 2.198 40.184 38.000 -0.022 0.000 1.238 79 I HN 0.767 nan 8.210 nan 0.000 0.426 80 G N 5.775 114.532 108.800 -0.071 0.000 2.417 80 G HA2 0.818 4.778 3.960 0.000 0.000 0.334 80 G HA3 0.818 4.778 3.960 0.000 0.000 0.334 80 G C -1.018 173.850 174.900 -0.054 0.000 1.150 80 G CA -0.399 44.665 45.100 -0.059 0.000 0.923 80 G HN 0.433 nan 8.290 nan 0.000 0.485 81 I N 1.206 121.752 120.570 -0.041 0.000 2.560 81 I HA 0.167 4.337 4.170 0.000 0.000 0.278 81 I C -0.908 175.219 176.117 0.017 0.000 1.089 81 I CA -0.507 60.779 61.300 -0.023 0.000 1.086 81 I CB 1.942 39.901 38.000 -0.069 0.000 1.202 81 I HN 0.392 nan 8.210 nan 0.000 0.471 82 D N 5.355 125.777 120.400 0.037 0.000 2.389 82 D HA 0.239 4.880 4.640 0.000 0.000 0.247 82 D C 0.049 176.373 176.300 0.039 0.000 1.128 82 D CA 0.753 54.763 54.000 0.018 0.000 0.884 82 D CB 0.674 41.483 40.800 0.016 0.000 1.194 82 D HN 0.513 nan 8.370 nan 0.000 0.441 83 E N 1.615 121.758 120.200 -0.094 0.000 2.264 83 E HA -0.169 4.181 4.350 0.000 0.000 0.223 83 E C 0.959 177.427 176.600 -0.219 0.000 1.220 83 E CA 0.347 56.573 56.400 -0.290 0.000 0.692 83 E CB -1.327 28.227 29.700 -0.243 0.000 1.203 83 E HN 0.673 nan 8.360 nan 0.000 0.384 84 G N 1.553 110.276 108.800 -0.127 0.000 2.432 84 G HA2 -0.348 3.613 3.960 0.000 0.000 0.219 84 G HA3 -0.348 3.613 3.960 0.000 0.000 0.219 84 G C 1.487 176.371 174.900 -0.026 0.000 1.135 84 G CA 0.975 46.114 45.100 0.064 0.000 0.767 84 G HN 0.454 nan 8.290 nan 0.000 0.550 85 Q N 0.258 119.837 119.800 -0.370 0.000 2.234 85 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 85 Q C 1.914 177.714 176.000 -0.332 0.000 0.980 85 Q CA 1.070 56.622 55.803 -0.419 0.000 0.869 85 Q CB -0.905 27.344 28.738 -0.815 0.000 0.912 85 Q HN 0.426 nan 8.270 nan 0.000 0.436 86 F N 0.329 119.944 119.950 -0.558 0.000 2.502 86 F HA 0.155 4.683 4.527 0.002 0.000 0.298 86 F C 0.464 175.801 175.800 -0.772 0.000 1.111 86 F CA -0.580 56.879 58.000 -0.901 0.000 1.445 86 F CB -0.458 37.547 39.000 -1.658 0.000 1.081 86 F HN -0.118 nan 8.300 nan 0.000 0.558 87 F N 1.385 121.310 119.950 -0.040 0.000 2.404 87 F HA 0.290 4.816 4.527 -0.001 0.000 0.358 87 F C -1.405 174.398 175.800 0.004 0.000 1.120 87 F CA -2.546 55.459 58.000 0.009 0.000 1.144 87 F CB 0.368 39.353 39.000 -0.025 0.000 1.133 87 F HN -0.219 nan 8.300 nan 0.000 0.495 88 P HA -0.143 nan 4.420 nan 0.000 0.216 88 P C 0.730 178.102 177.300 0.121 0.000 1.153 88 P CA 1.206 64.376 63.100 0.116 0.000 0.844 88 P CB 0.095 31.852 31.700 0.095 0.000 0.787 89 D N -0.729 119.753 120.400 0.136 0.000 2.400 89 D HA -0.031 4.610 4.640 0.000 0.000 0.243 89 D C 1.393 177.766 176.300 0.121 0.000 1.184 89 D CA -0.213 53.854 54.000 0.112 0.000 0.853 89 D CB -0.481 40.372 40.800 0.088 0.000 0.944 89 D HN 0.109 nan 8.370 nan 0.000 0.501 90 I N 1.250 121.901 120.570 0.134 0.000 2.070 90 I HA -0.275 3.895 4.170 0.000 0.000 0.224 90 I C 2.253 178.452 176.117 0.137 0.000 1.049 90 I CA 1.438 62.813 61.300 0.125 0.000 1.334 90 I CB -0.566 37.509 38.000 0.124 0.000 1.095 90 I HN 0.016 nan 8.210 nan 0.000 0.391 91 V N 1.298 121.268 119.914 0.093 0.000 2.325 91 V HA -0.456 3.664 4.120 0.000 0.000 0.244 91 V C 2.454 178.590 176.094 0.070 0.000 1.012 91 V CA 2.927 65.267 62.300 0.067 0.000 1.102 91 V CB -2.541 29.313 31.823 0.052 0.000 0.777 91 V HN 0.751 nan 8.190 nan 0.000 0.503 92 E N 1.003 121.247 120.200 0.073 0.000 2.171 92 E HA -0.279 4.071 4.350 0.000 0.000 0.197 92 E C 2.004 178.648 176.600 0.072 0.000 0.997 92 E CA 2.264 58.700 56.400 0.060 0.000 0.810 92 E CB -0.909 28.829 29.700 0.062 0.000 0.738 92 E HN 0.753 nan 8.360 nan 0.000 0.467 93 F N 1.971 121.906 119.950 -0.024 0.000 2.022 93 F HA -0.221 4.305 4.527 -0.000 0.000 0.293 93 F C 2.485 178.251 175.800 -0.057 0.000 1.142 93 F CA 1.984 59.957 58.000 -0.046 0.000 1.177 93 F CB -0.574 38.383 39.000 -0.072 0.000 0.982 93 F HN 0.080 nan 8.300 nan 0.000 0.473 94 C N 0.838 120.157 119.300 0.031 0.000 2.328 94 C HA -0.305 4.155 4.460 0.000 0.000 0.276 94 C C 2.551 177.433 174.990 -0.180 0.000 1.173 94 C CA 1.526 60.481 59.018 -0.105 0.000 1.774 94 C CB -1.651 26.092 27.740 0.004 0.000 2.009 94 C HN 0.724 nan 8.230 nan 0.000 0.436 95 E N 1.400 121.546 120.200 -0.090 0.000 2.094 95 E HA -0.308 4.042 4.350 0.000 0.000 0.232 95 E C 2.310 178.838 176.600 -0.120 0.000 1.055 95 E CA 2.445 58.797 56.400 -0.079 0.000 0.923 95 E CB -0.648 29.031 29.700 -0.035 0.000 0.815 95 E HN 0.509 nan 8.360 nan 0.000 0.502 96 R N -0.707 119.717 120.500 -0.128 0.000 2.113 96 R HA -0.217 4.123 4.340 0.000 0.000 0.244 96 R C 2.309 178.494 176.300 -0.192 0.000 1.142 96 R CA 2.391 58.411 56.100 -0.133 0.000 0.953 96 R CB -0.372 29.858 30.300 -0.116 0.000 0.860 96 R HN 0.343 nan 8.270 nan 0.000 0.438 97 M N 0.246 119.644 119.600 -0.337 0.000 2.080 97 M HA -0.143 4.337 4.480 0.000 0.000 0.260 97 M C 2.493 178.667 176.300 -0.209 0.000 1.068 97 M CA 1.868 56.953 55.300 -0.358 0.000 1.109 97 M CB -1.405 30.822 32.600 -0.622 0.000 1.342 97 M HN 0.310 nan 8.290 nan 0.000 0.405 98 A N 0.541 123.251 122.820 -0.183 0.000 1.908 98 A HA -0.199 4.121 4.320 0.000 0.000 0.218 98 A C 1.897 179.439 177.584 -0.070 0.000 1.181 98 A CA 2.048 54.017 52.037 -0.113 0.000 0.627 98 A CB -0.985 17.955 19.000 -0.100 0.000 0.818 98 A HN 0.530 nan 8.150 nan 0.000 0.445 99 N N 0.389 119.045 118.700 -0.073 0.000 2.519 99 N HA -0.082 4.658 4.740 0.000 0.000 0.186 99 N C 0.723 176.207 175.510 -0.044 0.000 1.062 99 N CA 1.128 54.150 53.050 -0.047 0.000 0.910 99 N CB -0.201 38.258 38.487 -0.047 0.000 0.958 99 N HN 0.693 nan 8.380 nan 0.000 0.445 100 E N -0.776 119.388 120.200 -0.060 0.000 2.437 100 E HA 0.258 4.608 4.350 0.000 0.000 0.195 100 E C 0.569 177.149 176.600 -0.033 0.000 1.029 100 E CA -0.129 56.242 56.400 -0.048 0.000 0.948 100 E CB 0.139 29.801 29.700 -0.064 0.000 1.082 100 E HN 0.270 nan 8.360 nan 0.000 0.456 101 G N 2.115 110.902 108.800 -0.021 0.000 2.143 101 G HA2 -0.313 3.647 3.960 0.000 0.000 0.248 101 G HA3 -0.313 3.647 3.960 0.000 0.000 0.248 101 G C 0.016 174.922 174.900 0.011 0.000 0.991 101 G CA 0.089 45.192 45.100 0.004 0.000 0.689 101 G HN 0.186 nan 8.290 nan 0.000 0.522 102 K N -0.166 120.219 120.400 -0.025 0.000 2.159 102 K HA 0.622 4.942 4.320 0.000 0.000 0.266 102 K C 0.306 176.861 176.600 -0.075 0.000 0.975 102 K CA -0.901 55.366 56.287 -0.034 0.000 0.865 102 K CB 1.699 34.161 32.500 -0.062 0.000 1.087 102 K HN 0.194 nan 8.250 nan 0.000 0.446 103 I N 2.965 123.484 120.570 -0.086 0.000 2.379 103 I HA 0.051 4.221 4.170 0.000 0.000 0.290 103 I C -0.419 175.531 176.117 -0.277 0.000 1.063 103 I CA -0.558 60.599 61.300 -0.239 0.000 1.351 103 I CB 0.805 38.632 38.000 -0.289 0.000 1.410 103 I HN 0.158 nan 8.210 nan 0.000 0.505 104 V N 8.215 127.938 119.914 -0.319 0.000 2.334 104 V HA 0.389 4.509 4.120 0.000 0.000 0.281 104 V C 0.119 176.071 176.094 -0.235 0.000 1.016 104 V CA -0.443 61.723 62.300 -0.224 0.000 0.832 104 V CB 1.093 32.812 31.823 -0.173 0.000 0.999 104 V HN 0.462 nan 8.190 nan 0.000 0.439 105 I N 5.522 125.981 120.570 -0.184 0.000 2.312 105 I HA 0.454 4.624 4.170 0.000 0.000 0.290 105 I C -0.445 175.622 176.117 -0.083 0.000 1.008 105 I CA -0.625 60.593 61.300 -0.136 0.000 1.226 105 I CB 1.554 39.486 38.000 -0.115 0.000 1.371 105 I HN 0.258 nan 8.210 nan 0.000 0.468 106 V N 5.555 125.428 119.914 -0.069 0.000 2.417 106 V HA 0.663 4.783 4.120 0.000 0.000 0.291 106 V C 0.332 176.397 176.094 -0.049 0.000 1.024 106 V CA -0.565 61.705 62.300 -0.050 0.000 0.861 106 V CB 1.597 33.396 31.823 -0.040 0.000 0.985 106 V HN 0.828 nan 8.190 nan 0.000 0.436 107 A N 3.943 126.732 122.820 -0.051 0.000 2.304 107 A HA 0.999 5.319 4.320 0.000 0.000 0.323 107 A C -0.030 177.490 177.584 -0.107 0.000 1.195 107 A CA 0.076 52.073 52.037 -0.067 0.000 0.826 107 A CB 1.226 20.193 19.000 -0.056 0.000 1.184 107 A HN 1.608 nan 8.150 nan 0.000 0.496 108 A N 1.622 124.360 122.820 -0.137 0.000 2.586 108 A HA 0.663 4.983 4.320 0.000 0.000 0.290 108 A C -1.753 175.703 177.584 -0.212 0.000 1.086 108 A CA -0.618 51.284 52.037 -0.224 0.000 0.665 108 A CB 0.463 19.338 19.000 -0.207 0.000 1.279 108 A HN 0.875 nan 8.150 nan 0.000 0.423 109 L N 1.823 122.865 121.223 -0.302 0.000 2.275 109 L HA 0.351 4.691 4.340 0.000 0.000 0.288 109 L C 1.138 178.027 176.870 0.031 0.000 1.046 109 L CA -0.436 54.321 54.840 -0.138 0.000 0.805 109 L CB 0.861 42.851 42.059 -0.114 0.000 1.193 109 L HN 0.822 nan 8.230 nan 0.000 0.426 110 D N 1.418 121.852 120.400 0.056 0.000 2.084 110 D HA -0.036 4.604 4.640 0.000 0.000 0.196 110 D C 0.796 177.188 176.300 0.154 0.000 0.985 110 D CA 1.068 55.116 54.000 0.081 0.000 0.826 110 D CB -0.115 40.703 40.800 0.031 0.000 0.978 110 D HN 0.534 nan 8.370 nan 0.000 0.456 111 G N -0.526 108.364 108.800 0.150 0.000 2.537 111 G HA2 0.514 4.474 3.960 0.000 0.000 0.308 111 G HA3 0.514 4.474 3.960 0.000 0.000 0.308 111 G C -0.118 174.768 174.900 -0.023 0.000 1.237 111 G CA -0.159 44.970 45.100 0.049 0.000 0.968 111 G HN 0.290 nan 8.290 nan 0.000 0.481 112 T N -1.923 112.453 114.554 -0.297 0.000 2.814 112 T HA 0.333 4.683 4.350 0.000 0.000 0.284 112 T C 1.455 176.172 174.700 0.029 0.000 0.998 112 T CA 0.156 62.059 62.100 -0.327 0.000 0.935 112 T CB 0.525 69.086 68.868 -0.512 0.000 1.167 112 T HN 0.873 nan 8.240 nan 0.000 0.545 113 F N -0.248 119.732 119.950 0.050 0.000 2.408 113 F HA 0.125 4.652 4.527 -0.000 0.000 0.300 113 F C 1.943 177.877 175.800 0.224 0.000 1.090 113 F CA 0.516 58.640 58.000 0.206 0.000 1.427 113 F CB -1.101 38.053 39.000 0.258 0.000 1.070 113 F HN 0.487 nan 8.300 nan 0.000 0.549 114 Q N 0.437 119.854 119.800 -0.640 0.000 2.246 114 Q HA 0.203 4.543 4.340 0.000 0.000 0.202 114 Q C 0.131 175.975 176.000 -0.259 0.000 0.883 114 Q CA -0.244 55.251 55.803 -0.512 0.000 0.952 114 Q CB 0.049 28.369 28.738 -0.696 0.000 1.078 114 Q HN 0.404 nan 8.270 nan 0.000 0.493 115 R N 0.824 121.201 120.500 -0.205 0.000 3.610 115 R HA -0.182 4.158 4.340 0.000 0.000 0.274 115 R C -0.710 175.481 176.300 -0.183 0.000 1.123 115 R CA 0.873 56.843 56.100 -0.217 0.000 0.747 115 R CB -1.480 28.549 30.300 -0.451 0.000 1.149 115 R HN 0.191 nan 8.270 nan 0.000 0.471 116 K N 1.288 121.564 120.400 -0.207 0.000 2.130 116 K HA 0.318 4.638 4.320 0.000 0.000 0.268 116 K C -2.136 174.369 176.600 -0.159 0.000 0.983 116 K CA -1.946 54.238 56.287 -0.173 0.000 0.893 116 K CB 1.131 33.518 32.500 -0.189 0.000 1.066 116 K HN -0.154 nan 8.250 nan 0.000 0.450 117 P HA -0.085 nan 4.420 nan 0.000 0.262 117 P C -0.424 176.858 177.300 -0.030 0.000 1.182 117 P CA 0.262 63.346 63.100 -0.027 0.000 0.761 117 P CB 0.262 31.961 31.700 -0.002 0.000 0.795 118 F N 2.399 122.334 119.950 -0.025 0.000 2.539 118 F HA -0.017 4.510 4.527 -0.001 0.000 0.340 118 F C 1.586 177.377 175.800 -0.015 0.000 1.185 118 F CA 0.382 58.366 58.000 -0.027 0.000 1.333 118 F CB -0.127 38.826 39.000 -0.078 0.000 1.152 118 F HN 0.310 nan 8.300 nan 0.000 0.602 119 N N 3.905 122.819 118.700 0.356 0.000 1.960 119 N HA -0.244 4.496 4.740 0.000 0.000 0.295 119 N C -0.001 175.585 175.510 0.126 0.000 1.364 119 N CA 0.940 54.108 53.050 0.197 0.000 0.887 119 N CB -0.880 37.727 38.487 0.200 0.000 1.226 119 N HN 0.598 nan 8.380 nan 0.000 0.492 120 N N -0.386 118.367 118.700 0.090 0.000 2.686 120 N HA -0.259 4.482 4.740 0.000 0.000 0.249 120 N C 0.725 176.270 175.510 0.059 0.000 1.082 120 N CA 0.534 53.623 53.050 0.065 0.000 0.725 120 N CB -0.698 37.825 38.487 0.061 0.000 1.009 120 N HN 0.603 nan 8.380 nan 0.000 0.545 121 I N -0.312 120.298 120.570 0.066 0.000 2.494 121 I HA 0.042 4.212 4.170 0.000 0.000 0.250 121 I C 1.624 177.760 176.117 0.032 0.000 1.112 121 I CA 0.793 62.119 61.300 0.043 0.000 1.438 121 I CB 0.057 38.077 38.000 0.034 0.000 1.111 121 I HN 0.262 nan 8.210 nan 0.000 0.431 122 L N 0.764 122.010 121.223 0.037 0.000 2.013 122 L HA -0.271 4.069 4.340 0.000 0.000 0.212 122 L C 2.221 179.103 176.870 0.019 0.000 1.073 122 L CA 1.657 56.511 54.840 0.025 0.000 0.753 122 L CB -1.423 40.650 42.059 0.024 0.000 0.890 122 L HN 0.336 nan 8.230 nan 0.000 0.432 123 N N 0.416 119.130 118.700 0.023 0.000 2.182 123 N HA -0.237 4.503 4.740 0.000 0.000 0.192 123 N C 1.845 177.366 175.510 0.018 0.000 1.007 123 N CA 1.353 54.415 53.050 0.021 0.000 0.873 123 N CB -0.314 38.189 38.487 0.026 0.000 0.998 123 N HN 0.327 nan 8.380 nan 0.000 0.436 124 L N 1.832 123.066 121.223 0.018 0.000 2.093 124 L HA -0.092 4.248 4.340 0.000 0.000 0.208 124 L C 1.699 178.572 176.870 0.005 0.000 1.085 124 L CA 1.375 56.222 54.840 0.012 0.000 0.755 124 L CB -0.747 41.320 42.059 0.012 0.000 0.904 124 L HN 0.119 nan 8.230 nan 0.000 0.435 125 L N -2.446 118.780 121.223 0.005 0.000 2.711 125 L HA 0.063 4.403 4.340 0.000 0.000 0.242 125 L C 1.420 178.293 176.870 0.005 0.000 1.153 125 L CA 0.923 55.765 54.840 0.002 0.000 0.898 125 L CB -0.762 41.297 42.059 0.001 0.000 1.044 125 L HN 0.055 nan 8.230 nan 0.000 0.437 126 I N -0.588 119.986 120.570 0.006 0.000 4.035 126 I HA 0.091 4.262 4.170 0.000 0.000 0.321 126 I C 0.732 176.852 176.117 0.006 0.000 1.289 126 I CA 0.564 61.868 61.300 0.007 0.000 1.236 126 I CB 0.215 38.219 38.000 0.007 0.000 1.076 126 I HN 0.205 nan 8.210 nan 0.000 0.418 127 L N -0.535 120.691 121.223 0.005 0.000 3.154 127 L HA 0.427 4.767 4.340 0.000 0.000 0.266 127 L C -0.087 176.784 176.870 0.002 0.000 1.300 127 L CA 0.068 54.909 54.840 0.003 0.000 1.028 127 L CB -0.425 41.633 42.059 -0.001 0.000 1.412 127 L HN -0.138 nan 8.230 nan 0.000 0.564 128 S N -1.199 114.505 115.700 0.007 0.000 2.519 128 S HA 0.434 4.904 4.470 0.000 0.000 0.309 128 S C 0.574 175.192 174.600 0.030 0.000 1.100 128 S CA -0.680 57.526 58.200 0.009 0.000 1.059 128 S CB 2.365 65.565 63.200 0.001 0.000 1.008 128 S HN 0.138 nan 8.310 nan 0.000 0.478 129 E N 2.067 122.303 120.200 0.061 0.000 2.051 129 E HA -0.036 4.314 4.350 0.000 0.000 0.192 129 E C 0.650 177.292 176.600 0.071 0.000 0.991 129 E CA 1.355 57.807 56.400 0.087 0.000 0.799 129 E CB -0.021 29.786 29.700 0.178 0.000 0.748 129 E HN 0.752 nan 8.360 nan 0.000 0.449 130 M N -0.679 118.969 119.600 0.081 0.000 2.464 130 M HA 0.644 5.124 4.480 0.000 0.000 0.308 130 M C -1.116 175.204 176.300 0.034 0.000 1.127 130 M CA -1.001 54.333 55.300 0.057 0.000 0.913 130 M CB 2.676 35.322 32.600 0.076 0.000 1.689 130 M HN -0.329 nan 8.290 nan 0.000 0.445 131 V N 2.505 122.430 119.914 0.019 0.000 2.777 131 V HA 0.769 4.890 4.120 0.000 0.000 0.306 131 V C -0.675 175.419 176.094 -0.000 0.000 1.112 131 V CA -0.686 61.618 62.300 0.005 0.000 0.917 131 V CB 2.286 34.110 31.823 0.001 0.000 1.018 131 V HN 0.862 nan 8.190 nan 0.000 0.426 132 V N 1.367 121.276 119.914 -0.008 0.000 3.007 132 V HA 0.769 4.889 4.120 0.000 0.000 0.311 132 V C -0.879 175.199 176.094 -0.027 0.000 1.120 132 V CA -1.053 61.238 62.300 -0.014 0.000 0.980 132 V CB 2.116 33.934 31.823 -0.009 0.000 1.033 132 V HN 0.878 nan 8.190 nan 0.000 0.429 133 K N 2.644 123.022 120.400 -0.036 0.000 2.376 133 K HA 0.739 5.059 4.320 0.000 0.000 0.257 133 K C -1.284 175.280 176.600 -0.059 0.000 0.939 133 K CA -0.734 55.521 56.287 -0.053 0.000 0.809 133 K CB 1.773 34.233 32.500 -0.066 0.000 1.121 133 K HN 0.843 nan 8.250 nan 0.000 0.425 134 L N 2.249 123.435 121.223 -0.062 0.000 2.416 134 L HA 0.495 4.835 4.340 0.000 0.000 0.262 134 L C 0.197 177.026 176.870 -0.069 0.000 1.093 134 L CA -0.899 53.909 54.840 -0.053 0.000 0.801 134 L CB 1.703 43.737 42.059 -0.041 0.000 1.191 134 L HN 0.749 nan 8.230 nan 0.000 0.459 135 T N -1.244 113.279 114.554 -0.051 0.000 2.824 135 T HA 0.741 5.091 4.350 0.000 0.000 0.282 135 T C -0.218 174.471 174.700 -0.019 0.000 0.993 135 T CA -0.795 61.273 62.100 -0.053 0.000 0.967 135 T CB 1.895 70.734 68.868 -0.047 0.000 0.960 135 T HN 0.675 nan 8.240 nan 0.000 0.441 136 A N 2.629 125.448 122.820 -0.002 0.000 2.257 136 A HA 0.803 5.123 4.320 0.000 0.000 0.290 136 A C 0.059 177.661 177.584 0.030 0.000 1.201 136 A CA -0.795 51.268 52.037 0.045 0.000 0.863 136 A CB 0.376 19.447 19.000 0.117 0.000 1.256 136 A HN 0.838 nan 8.150 nan 0.000 0.506 137 V N -0.552 119.374 119.914 0.021 0.000 2.539 137 V HA 0.298 4.419 4.120 0.000 0.000 0.292 137 V C 0.427 176.525 176.094 0.007 0.000 1.045 137 V CA -0.794 61.494 62.300 -0.020 0.000 0.945 137 V CB 1.081 32.838 31.823 -0.110 0.000 0.993 137 V HN 0.949 nan 8.190 nan 0.000 0.464 138 C N 6.057 125.385 119.300 0.048 0.000 2.576 138 C HA 0.281 4.741 4.460 0.000 0.000 0.401 138 C C 1.709 176.771 174.990 0.119 0.000 1.314 138 C CA -0.306 58.786 59.018 0.123 0.000 1.855 138 C CB -0.592 27.255 27.740 0.178 0.000 2.537 138 C HN 0.956 nan 8.230 nan 0.000 0.578 139 M N 4.254 123.934 119.600 0.134 0.000 2.659 139 M HA 0.011 4.491 4.480 0.000 0.000 0.243 139 M C 1.711 178.225 176.300 0.357 0.000 1.111 139 M CA 0.850 56.233 55.300 0.138 0.000 1.070 139 M CB -0.280 32.362 32.600 0.070 0.000 1.525 139 M HN 0.672 nan 8.290 nan 0.000 0.517 140 K N 0.366 120.967 120.400 0.335 0.000 2.290 140 K HA 0.102 4.422 4.320 0.000 0.000 0.225 140 K C 1.866 178.598 176.600 0.221 0.000 1.060 140 K CA 1.204 57.638 56.287 0.245 0.000 0.903 140 K CB -0.473 32.119 32.500 0.154 0.000 1.158 140 K HN 0.442 nan 8.250 nan 0.000 0.460 141 C N 0.287 119.719 119.300 0.220 0.000 2.697 141 C HA 0.395 4.855 4.460 0.000 0.000 0.267 141 C C 0.912 176.069 174.990 0.279 0.000 1.278 141 C CA -0.546 58.554 59.018 0.136 0.000 1.708 141 C CB -1.832 25.970 27.740 0.104 0.000 1.860 141 C HN 0.545 nan 8.230 nan 0.000 0.589 142 F N 0.496 120.470 119.950 0.040 0.000 3.043 142 F HA -0.186 4.340 4.527 -0.000 0.000 0.290 142 F C 0.570 176.390 175.800 0.034 0.000 0.844 142 F CA 0.581 58.601 58.000 0.033 0.000 1.184 142 F CB -1.673 37.341 39.000 0.022 0.000 1.246 142 F HN 0.441 nan 8.300 nan 0.000 0.536 143 K N -0.078 120.437 120.400 0.190 0.000 2.331 143 K HA 0.346 4.666 4.320 0.000 0.000 0.238 143 K C 0.153 176.803 176.600 0.083 0.000 1.058 143 K CA -1.158 55.199 56.287 0.116 0.000 0.871 143 K CB 0.837 33.400 32.500 0.106 0.000 1.292 143 K HN -0.077 nan 8.250 nan 0.000 0.470 144 E N 1.476 121.710 120.200 0.056 0.000 2.734 144 E HA -0.067 4.283 4.350 0.000 0.000 0.235 144 E C -0.605 176.016 176.600 0.035 0.000 1.107 144 E CA 0.245 56.663 56.400 0.030 0.000 0.951 144 E CB 0.083 29.790 29.700 0.012 0.000 0.955 144 E HN 0.481 nan 8.360 nan 0.000 0.515 145 A N 2.847 125.691 122.820 0.040 0.000 2.331 145 A HA 0.308 4.628 4.320 0.000 0.000 0.283 145 A C 0.777 178.335 177.584 -0.044 0.000 1.142 145 A CA -0.436 51.636 52.037 0.058 0.000 0.812 145 A CB 0.711 19.780 19.000 0.115 0.000 1.074 145 A HN 0.477 nan 8.150 nan 0.000 0.497 146 S N 0.670 116.271 115.700 -0.164 0.000 2.847 146 S HA 0.376 4.847 4.470 0.000 0.000 0.254 146 S C -0.593 173.535 174.600 -0.787 0.000 1.039 146 S CA -0.047 57.860 58.200 -0.488 0.000 1.113 146 S CB -0.085 62.715 63.200 -0.667 0.000 1.092 146 S HN 0.586 nan 8.310 nan 0.000 0.620 147 F N 1.720 121.699 119.950 0.048 0.000 2.599 147 F HA 0.528 5.057 4.527 0.004 0.000 0.311 147 F C 0.075 175.961 175.800 0.142 0.000 1.076 147 F CA -1.035 56.995 58.000 0.049 0.000 0.937 147 F CB 1.597 40.588 39.000 -0.015 0.000 1.282 147 F HN -0.117 nan 8.300 nan 0.000 0.460 148 S N 1.305 117.224 115.700 0.365 0.000 2.489 148 S HA 0.647 5.117 4.470 0.000 0.000 0.291 148 S C -0.914 173.968 174.600 0.471 0.000 1.151 148 S CA -0.921 57.467 58.200 0.313 0.000 1.082 148 S CB 1.889 65.172 63.200 0.138 0.000 1.019 148 S HN 0.683 nan 8.310 nan 0.000 0.492 149 K N 1.669 122.343 120.400 0.457 0.000 2.471 149 K HA 0.353 4.673 4.320 0.000 0.000 0.252 149 K C -0.797 176.030 176.600 0.379 0.000 0.938 149 K CA -0.668 55.855 56.287 0.393 0.000 0.796 149 K CB 1.685 34.308 32.500 0.204 0.000 1.161 149 K HN 0.737 nan 8.250 nan 0.000 0.425 150 R N 4.737 125.425 120.500 0.314 0.000 2.389 150 R HA 0.151 4.492 4.340 0.000 0.000 0.295 150 R C 0.700 176.953 176.300 -0.078 0.000 1.075 150 R CA -0.048 56.015 56.100 -0.061 0.000 1.005 150 R CB 0.534 30.668 30.300 -0.278 0.000 0.987 150 R HN 0.778 nan 8.270 nan 0.000 0.452 151 L N 2.990 124.123 121.223 -0.151 0.000 2.095 151 L HA 0.095 4.435 4.340 0.000 0.000 0.204 151 L C 1.490 178.301 176.870 -0.099 0.000 1.080 151 L CA 0.902 55.692 54.840 -0.083 0.000 0.759 151 L CB -0.392 41.631 42.059 -0.060 0.000 0.914 151 L HN 0.780 nan 8.230 nan 0.000 0.439 152 G N -0.059 108.646 108.800 -0.158 0.000 2.667 152 G HA2 0.078 4.038 3.960 0.000 0.000 0.250 152 G HA3 0.078 4.038 3.960 0.000 0.000 0.250 152 G C -0.051 174.786 174.900 -0.104 0.000 1.212 152 G CA -0.448 44.575 45.100 -0.129 0.000 0.874 152 G HN 0.170 nan 8.290 nan 0.000 0.561 153 E N 1.313 121.470 120.200 -0.072 0.000 2.280 153 E HA 0.128 4.478 4.350 0.000 0.000 0.279 153 E C 0.154 176.727 176.600 -0.044 0.000 1.325 153 E CA -0.004 56.373 56.400 -0.040 0.000 1.486 153 E CB 0.236 29.922 29.700 -0.024 0.000 1.466 153 E HN 0.497 nan 8.360 nan 0.000 0.473 154 E N 0.061 120.209 120.200 -0.087 0.000 2.601 154 E HA 0.433 4.783 4.350 0.000 0.000 0.250 154 E C 0.435 177.009 176.600 -0.042 0.000 1.099 154 E CA -0.601 55.735 56.400 -0.107 0.000 0.968 154 E CB 0.973 30.545 29.700 -0.213 0.000 1.290 154 E HN -0.013 nan 8.360 nan 0.000 0.505 155 T N -0.415 114.120 114.554 -0.032 0.000 3.422 155 T HA -0.035 4.315 4.350 0.000 0.000 0.179 155 T C -0.618 174.154 174.700 0.121 0.000 0.946 155 T CA -0.322 61.848 62.100 0.116 0.000 1.025 155 T CB -0.310 68.614 68.868 0.093 0.000 1.298 155 T HN 0.532 nan 8.240 nan 0.000 0.312 156 E N 4.728 124.966 120.200 0.065 0.000 3.601 156 E HA -0.159 4.191 4.350 0.000 0.000 0.255 156 E C 0.900 177.558 176.600 0.098 0.000 0.855 156 E CA 0.029 56.471 56.400 0.069 0.000 0.956 156 E CB -0.257 29.461 29.700 0.030 0.000 0.892 156 E HN 0.394 nan 8.360 nan 0.000 0.575 157 I N 1.817 122.487 120.570 0.167 0.000 2.074 157 I HA -0.290 3.880 4.170 0.000 0.000 0.238 157 I C 1.471 177.729 176.117 0.236 0.000 1.037 157 I CA 1.864 63.305 61.300 0.234 0.000 1.301 157 I CB -1.001 37.095 38.000 0.159 0.000 1.016 157 I HN 0.680 nan 8.210 nan 0.000 0.400 158 E N 1.483 121.800 120.200 0.196 0.000 2.089 158 E HA 0.353 4.703 4.350 0.000 0.000 0.284 158 E C -0.984 175.659 176.600 0.072 0.000 1.023 158 E CA -0.258 56.252 56.400 0.184 0.000 0.819 158 E CB 0.618 30.344 29.700 0.045 0.000 1.076 158 E HN 0.267 nan 8.360 nan 0.000 0.396 159 I N 5.291 125.939 120.570 0.130 0.000 2.637 159 I HA 0.267 4.437 4.170 0.000 0.000 0.285 159 I C -1.764 174.480 176.117 0.211 0.000 1.222 159 I CA -0.462 60.898 61.300 0.099 0.000 1.067 159 I CB 0.983 39.005 38.000 0.037 0.000 1.279 159 I HN 0.424 nan 8.210 nan 0.000 0.441 160 I N 7.183 127.837 120.570 0.140 0.000 2.638 160 I HA 0.822 4.992 4.170 0.000 0.000 0.286 160 I C 1.013 177.276 176.117 0.242 0.000 1.088 160 I CA 0.473 61.883 61.300 0.183 0.000 1.397 160 I CB 1.042 39.103 38.000 0.102 0.000 1.414 160 I HN 0.798 nan 8.210 nan 0.000 0.566 161 G N 2.350 111.328 108.800 0.297 0.000 2.523 161 G HA2 0.591 4.551 3.960 0.000 0.000 0.291 161 G HA3 0.591 4.551 3.960 0.000 0.000 0.291 161 G C -0.883 174.201 174.900 0.306 0.000 1.450 161 G CA -0.240 45.047 45.100 0.312 0.000 0.790 161 G HN 0.858 nan 8.290 nan 0.000 0.496 162 G N -0.868 108.103 108.800 0.285 0.000 2.702 162 G HA2 0.461 4.422 3.960 0.000 0.000 0.254 162 G HA3 0.461 4.422 3.960 0.000 0.000 0.254 162 G C 1.046 176.208 174.900 0.435 0.000 1.380 162 G CA 0.364 45.663 45.100 0.332 0.000 1.042 162 G HN 0.880 nan 8.290 nan 0.000 0.557 163 N N 0.726 119.631 118.700 0.341 0.000 2.443 163 N HA -0.141 4.599 4.740 0.000 0.000 0.184 163 N C 1.136 176.727 175.510 0.134 0.000 1.037 163 N CA 1.600 54.754 53.050 0.174 0.000 0.896 163 N CB -0.347 37.986 38.487 -0.257 0.000 0.959 163 N HN 0.638 nan 8.380 nan 0.000 0.442 164 D N -0.560 119.912 120.400 0.119 0.000 2.378 164 D HA -0.089 4.551 4.640 0.000 0.000 0.227 164 D C 1.176 177.505 176.300 0.049 0.000 1.012 164 D CA 0.410 54.449 54.000 0.065 0.000 0.905 164 D CB 0.030 40.860 40.800 0.051 0.000 0.895 164 D HN 0.376 nan 8.370 nan 0.000 0.532 165 M N -1.532 118.123 119.600 0.092 0.000 2.180 165 M HA 0.138 4.618 4.480 0.000 0.000 0.266 165 M C -0.395 175.768 176.300 -0.228 0.000 1.200 165 M CA 0.064 55.309 55.300 -0.092 0.000 1.101 165 M CB 1.339 33.869 32.600 -0.117 0.000 1.769 165 M HN -0.175 nan 8.290 nan 0.000 0.609 166 Y N 0.091 120.507 120.300 0.194 0.000 2.665 166 Y HA 0.576 5.126 4.550 0.001 0.000 0.336 166 Y C -0.504 175.618 175.900 0.370 0.000 1.085 166 Y CA -0.843 57.401 58.100 0.239 0.000 1.096 166 Y CB 1.542 40.123 38.460 0.202 0.000 1.301 166 Y HN -0.072 nan 8.280 nan 0.000 0.493 167 Q N 0.494 120.630 119.800 0.560 0.000 2.315 167 Q HA 0.389 4.730 4.340 0.000 0.000 0.273 167 Q C -1.416 174.898 176.000 0.524 0.000 1.053 167 Q CA -0.975 55.135 55.803 0.513 0.000 0.817 167 Q CB 2.531 31.434 28.738 0.276 0.000 1.326 167 Q HN 0.721 nan 8.270 nan 0.000 0.423 168 S N 0.700 116.757 115.700 0.595 0.000 2.422 168 S HA 0.497 4.967 4.470 0.000 0.000 0.283 168 S C 0.085 174.859 174.600 0.290 0.000 1.163 168 S CA -0.607 57.842 58.200 0.415 0.000 1.054 168 S CB 0.049 63.531 63.200 0.470 0.000 0.967 168 S HN 0.423 nan 8.310 nan 0.000 0.499 169 V N 1.220 121.315 119.914 0.301 0.000 2.864 169 V HA 0.753 4.874 4.120 0.000 0.000 0.314 169 V C 0.816 177.090 176.094 0.300 0.000 1.073 169 V CA -1.298 61.173 62.300 0.285 0.000 0.956 169 V CB 0.311 32.314 31.823 0.300 0.000 1.023 169 V HN 1.166 nan 8.190 nan 0.000 0.435 170 C N 3.204 122.654 119.300 0.249 0.000 2.640 170 C HA 0.480 4.940 4.460 0.000 0.000 0.330 170 C C 2.083 177.266 174.990 0.323 0.000 1.416 170 C CA 0.273 59.439 59.018 0.247 0.000 2.396 170 C CB 0.209 28.055 27.740 0.176 0.000 2.330 170 C HN 1.223 nan 8.230 nan 0.000 0.704 171 R N 1.001 121.681 120.500 0.300 0.000 2.088 171 R HA -0.155 4.185 4.340 0.000 0.000 0.232 171 R C 2.361 178.763 176.300 0.170 0.000 1.136 171 R CA 2.222 58.460 56.100 0.230 0.000 0.926 171 R CB -0.587 29.823 30.300 0.183 0.000 0.837 171 R HN 0.877 nan 8.270 nan 0.000 0.429 172 K N -0.161 120.320 120.400 0.136 0.000 2.218 172 K HA -0.175 4.146 4.320 0.000 0.000 0.205 172 K C 1.807 178.473 176.600 0.110 0.000 1.046 172 K CA 1.725 58.073 56.287 0.103 0.000 0.933 172 K CB -0.051 32.498 32.500 0.081 0.000 0.728 172 K HN 0.389 nan 8.250 nan 0.000 0.454 173 C N -0.521 118.865 119.300 0.144 0.000 2.485 173 C HA -0.017 4.443 4.460 0.000 0.000 0.278 173 C C 2.296 177.365 174.990 0.132 0.000 1.356 173 C CA -0.114 58.984 59.018 0.132 0.000 1.747 173 C CB -1.004 26.828 27.740 0.154 0.000 2.001 173 C HN 0.539 nan 8.230 nan 0.000 0.501 174 Y N 2.899 123.239 120.300 0.067 0.000 2.193 174 Y HA -0.138 4.412 4.550 0.000 0.000 0.285 174 Y C 1.422 177.325 175.900 0.005 0.000 1.166 174 Y CA 1.575 59.695 58.100 0.034 0.000 1.181 174 Y CB -0.273 38.159 38.460 -0.046 0.000 0.976 174 Y HN 0.223 nan 8.280 nan 0.000 0.520 175 V N 0.933 120.897 119.914 0.083 0.000 2.382 175 V HA 0.429 4.549 4.120 0.000 0.000 0.250 175 V C 0.830 176.893 176.094 -0.053 0.000 1.069 175 V CA -0.462 61.848 62.300 0.017 0.000 1.130 175 V CB -0.996 30.862 31.823 0.058 0.000 1.165 175 V HN 0.681 nan 8.190 nan 0.000 0.483 176 G N 0.000 108.723 108.800 -0.128 0.000 5.446 176 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 176 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 176 G CA 0.000 45.044 45.100 -0.094 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925