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 216l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKWELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.817 176.300 -0.805 0.000 1.140 1 M CA 0.000 54.772 55.300 -0.881 0.000 0.988 1 M CB 0.000 31.747 32.600 -1.422 0.000 1.302 2 N N -0.451 117.773 118.700 -0.794 0.000 2.823 2 N HA 0.291 5.040 4.740 0.015 0.000 0.251 2 N C -0.371 174.960 175.510 -0.299 0.000 1.392 2 N CA -0.785 52.050 53.050 -0.359 0.000 0.864 2 N CB 0.488 38.925 38.487 -0.083 0.000 1.481 2 N HN 0.559 nan 8.380 nan 0.000 0.508 3 I N 0.299 120.797 120.570 -0.121 0.000 2.423 3 I HA -0.003 4.175 4.170 0.015 0.000 0.254 3 I C 0.925 176.845 176.117 -0.329 0.000 1.151 3 I CA 0.948 62.122 61.300 -0.209 0.000 1.421 3 I CB -1.030 36.825 38.000 -0.241 0.000 1.079 3 I HN 0.624 nan 8.210 nan 0.000 0.431 4 F N 0.990 120.856 119.950 -0.141 0.000 2.075 4 F HA -0.164 4.372 4.527 0.014 0.000 0.297 4 F C 2.505 178.338 175.800 0.054 0.000 1.113 4 F CA 1.586 59.554 58.000 -0.053 0.000 1.218 4 F CB -0.832 38.111 39.000 -0.095 0.000 0.984 4 F HN 0.081 nan 8.300 nan 0.000 0.472 5 E N 0.292 120.528 120.200 0.060 0.000 2.038 5 E HA -0.295 4.064 4.350 0.015 0.000 0.195 5 E C 2.252 178.762 176.600 -0.149 0.000 1.000 5 E CA 1.578 57.935 56.400 -0.073 0.000 0.803 5 E CB -0.760 28.812 29.700 -0.212 0.000 0.750 5 E HN 0.450 nan 8.360 nan 0.000 0.448 6 M N 0.858 120.271 119.600 -0.311 0.000 2.399 6 M HA -0.258 4.231 4.480 0.015 0.000 0.263 6 M C 2.495 178.689 176.300 -0.177 0.000 1.067 6 M CA 1.729 56.772 55.300 -0.428 0.000 1.084 6 M CB -0.368 31.946 32.600 -0.477 0.000 1.252 6 M HN 0.072 nan 8.290 nan 0.000 0.454 7 L N -0.402 120.748 121.223 -0.122 0.000 2.064 7 L HA -0.305 4.044 4.340 0.015 0.000 0.216 7 L C 2.597 179.400 176.870 -0.111 0.000 1.077 7 L CA 1.664 56.439 54.840 -0.108 0.000 0.766 7 L CB -0.729 41.221 42.059 -0.182 0.000 0.890 7 L HN 0.409 nan 8.230 nan 0.000 0.435 8 R N -0.343 120.105 120.500 -0.088 0.000 2.152 8 R HA -0.113 4.236 4.340 0.015 0.000 0.232 8 R C 2.193 178.457 176.300 -0.059 0.000 1.117 8 R CA 1.064 57.076 56.100 -0.147 0.000 0.981 8 R CB -0.157 30.093 30.300 -0.083 0.000 0.870 8 R HN 0.425 nan 8.270 nan 0.000 0.451 9 I N 0.377 120.948 120.570 0.001 0.000 2.235 9 I HA -0.218 3.960 4.170 0.015 0.000 0.241 9 I C 1.413 177.583 176.117 0.088 0.000 1.085 9 I CA 1.166 62.510 61.300 0.073 0.000 1.378 9 I CB -0.321 37.795 38.000 0.194 0.000 1.076 9 I HN 0.071 nan 8.210 nan 0.000 0.415 10 D N 0.610 121.084 120.400 0.124 0.000 2.178 10 D HA -0.133 4.516 4.640 0.015 0.000 0.202 10 D C 2.049 178.397 176.300 0.079 0.000 0.974 10 D CA 1.122 55.198 54.000 0.126 0.000 0.841 10 D CB 0.032 40.934 40.800 0.170 0.000 0.953 10 D HN 0.386 nan 8.370 nan 0.000 0.478 11 E N -0.381 119.840 120.200 0.034 0.000 2.330 11 E HA 0.267 4.625 4.350 0.015 0.000 0.200 11 E C 1.323 177.933 176.600 0.018 0.000 0.922 11 E CA 0.565 56.998 56.400 0.054 0.000 0.935 11 E CB 1.159 30.895 29.700 0.061 0.000 0.917 11 E HN 0.178 nan 8.360 nan 0.000 0.491 12 G N 1.601 110.378 108.800 -0.037 0.000 2.698 12 G HA2 -0.171 3.798 3.960 0.015 0.000 0.225 12 G HA3 -0.171 3.798 3.960 0.015 0.000 0.225 12 G C -1.149 173.701 174.900 -0.083 0.000 1.345 12 G CA -0.238 44.829 45.100 -0.055 0.000 0.871 12 G HN 0.164 nan 8.290 nan 0.000 0.540 13 L N -0.326 120.847 121.223 -0.083 0.000 2.528 13 L HA 0.823 5.171 4.340 0.015 0.000 0.267 13 L C -0.165 176.661 176.870 -0.073 0.000 0.961 13 L CA -0.556 54.239 54.840 -0.074 0.000 0.866 13 L CB 1.616 43.629 42.059 -0.077 0.000 1.248 13 L HN 0.817 nan 8.230 nan 0.000 0.404 14 R N 4.936 125.413 120.500 -0.038 0.000 2.637 14 R HA 0.555 4.903 4.340 0.015 0.000 0.291 14 R C -0.010 176.307 176.300 0.028 0.000 0.963 14 R CA -0.759 55.310 56.100 -0.052 0.000 0.901 14 R CB 2.019 32.203 30.300 -0.194 0.000 1.160 14 R HN 0.722 nan 8.270 nan 0.000 0.457 15 L N 1.426 122.658 121.223 0.015 0.000 2.693 15 L HA 0.229 4.578 4.340 0.015 0.000 0.235 15 L C 0.319 177.219 176.870 0.049 0.000 1.127 15 L CA 0.264 55.122 54.840 0.029 0.000 0.914 15 L CB 0.120 42.184 42.059 0.008 0.000 1.193 15 L HN 0.435 nan 8.230 nan 0.000 0.502 16 K N 0.507 120.953 120.400 0.077 0.000 2.385 16 K HA 0.457 4.786 4.320 0.015 0.000 0.248 16 K C -0.337 176.382 176.600 0.198 0.000 0.955 16 K CA -0.639 55.708 56.287 0.099 0.000 0.816 16 K CB 2.037 34.579 32.500 0.070 0.000 1.250 16 K HN -0.151 nan 8.250 nan 0.000 0.434 17 I N 3.798 124.462 120.570 0.156 0.000 2.872 17 I HA 0.030 4.208 4.170 0.015 0.000 0.291 17 I C -0.579 175.727 176.117 0.316 0.000 1.216 17 I CA 0.647 62.055 61.300 0.181 0.000 1.424 17 I CB 0.142 38.167 38.000 0.042 0.000 1.351 17 I HN 0.705 nan 8.210 nan 0.000 0.592 18 Y N 3.621 124.029 120.300 0.181 0.000 2.573 18 Y HA 0.435 4.994 4.550 0.014 0.000 0.328 18 Y C -1.510 174.522 175.900 0.220 0.000 1.170 18 Y CA -1.537 56.670 58.100 0.180 0.000 1.078 18 Y CB 0.615 39.140 38.460 0.107 0.000 1.341 18 Y HN 0.312 nan 8.280 nan 0.000 0.459 19 K N 3.918 124.421 120.400 0.171 0.000 2.270 19 K HA 0.131 4.460 4.320 0.015 0.000 0.276 19 K C -0.291 176.294 176.600 -0.024 0.000 1.023 19 K CA -0.304 55.962 56.287 -0.036 0.000 0.955 19 K CB 0.750 33.227 32.500 -0.039 0.000 0.975 19 K HN 0.881 nan 8.250 nan 0.000 0.471 20 D N 0.963 121.276 120.400 -0.146 0.000 2.425 20 D HA -0.050 4.599 4.640 0.015 0.000 0.274 20 D C 1.179 177.457 176.300 -0.036 0.000 1.242 20 D CA -0.094 53.895 54.000 -0.019 0.000 1.060 20 D CB -0.083 40.691 40.800 -0.044 0.000 1.112 20 D HN 0.568 nan 8.370 nan 0.000 0.561 21 T N -1.599 112.941 114.554 -0.023 0.000 2.622 21 T HA -0.229 4.129 4.350 0.015 0.000 0.266 21 T C 1.349 175.956 174.700 -0.155 0.000 1.047 21 T CA 1.657 63.724 62.100 -0.055 0.000 1.159 21 T CB -0.837 68.020 68.868 -0.018 0.000 0.863 21 T HN 0.602 nan 8.240 nan 0.000 0.422 22 E N 1.602 121.641 120.200 -0.270 0.000 2.515 22 E HA 0.195 4.553 4.350 0.015 0.000 0.201 22 E C 1.658 177.846 176.600 -0.686 0.000 1.071 22 E CA 0.304 56.405 56.400 -0.498 0.000 0.880 22 E CB -0.718 28.594 29.700 -0.647 0.000 0.828 22 E HN 0.821 nan 8.360 nan 0.000 0.540 23 G N 0.996 109.532 108.800 -0.441 0.000 2.143 23 G HA2 -0.283 3.686 3.960 0.015 0.000 0.249 23 G HA3 -0.283 3.686 3.960 0.015 0.000 0.249 23 G C -0.190 174.499 174.900 -0.351 0.000 0.981 23 G CA 0.049 44.949 45.100 -0.334 0.000 0.665 23 G HN 0.187 nan 8.290 nan 0.000 0.528 24 Y N -0.282 119.873 120.300 -0.242 0.000 2.304 24 Y HA 0.537 5.095 4.550 0.014 0.000 0.327 24 Y C 0.955 176.643 175.900 -0.355 0.000 1.209 24 Y CA -1.874 56.041 58.100 -0.308 0.000 1.299 24 Y CB 0.176 38.535 38.460 -0.168 0.000 1.249 24 Y HN 0.171 nan 8.280 nan 0.000 0.519 25 Y N 1.235 121.589 120.300 0.090 0.000 2.677 25 Y HA 0.177 4.736 4.550 0.014 0.000 0.335 25 Y C 0.758 176.588 175.900 -0.116 0.000 1.162 25 Y CA 0.048 58.127 58.100 -0.035 0.000 1.483 25 Y CB -0.291 38.173 38.460 0.007 0.000 1.209 25 Y HN 0.438 nan 8.280 nan 0.000 0.528 26 T N 4.607 119.058 114.554 -0.171 0.000 2.916 26 T HA 0.757 5.116 4.350 0.015 0.000 0.292 26 T C -1.151 173.435 174.700 -0.190 0.000 1.064 26 T CA -0.665 61.264 62.100 -0.286 0.000 1.011 26 T CB 1.984 70.504 68.868 -0.580 0.000 1.152 26 T HN 0.455 nan 8.240 nan 0.000 0.510 27 I N -0.334 120.314 120.570 0.129 0.000 3.093 27 I HA 0.577 4.756 4.170 0.015 0.000 0.308 27 I C 0.715 177.014 176.117 0.304 0.000 1.303 27 I CA 0.402 61.874 61.300 0.288 0.000 0.975 27 I CB 1.611 39.709 38.000 0.164 0.000 1.286 27 I HN 0.847 nan 8.210 nan 0.000 0.459 28 G N 4.630 113.568 108.800 0.228 0.000 2.660 28 G HA2 -0.318 3.651 3.960 0.015 0.000 0.321 28 G HA3 -0.318 3.651 3.960 0.015 0.000 0.321 28 G C 0.276 175.253 174.900 0.128 0.000 1.246 28 G CA 0.695 45.876 45.100 0.134 0.000 1.000 28 G HN 0.810 nan 8.290 nan 0.000 0.550 29 I N 2.783 123.397 120.570 0.074 0.000 2.320 29 I HA 0.445 4.624 4.170 0.015 0.000 0.283 29 I C 1.522 177.750 176.117 0.186 0.000 1.086 29 I CA 0.897 62.169 61.300 -0.047 0.000 1.539 29 I CB -0.209 37.456 38.000 -0.559 0.000 1.504 29 I HN 1.562 nan 8.210 nan 0.000 0.661 30 G N 2.274 111.244 108.800 0.282 0.000 2.221 30 G HA2 -0.349 3.620 3.960 0.015 0.000 0.265 30 G HA3 -0.349 3.620 3.960 0.015 0.000 0.265 30 G C 0.170 175.242 174.900 0.288 0.000 1.041 30 G CA 0.021 45.327 45.100 0.344 0.000 0.807 30 G HN 0.760 nan 8.290 nan 0.000 0.502 31 H N -0.177 119.006 119.070 0.188 0.000 2.911 31 H HA 0.533 5.097 4.556 0.014 0.000 0.273 31 H C 0.664 176.018 175.328 0.044 0.000 1.157 31 H CA -1.064 55.057 56.048 0.122 0.000 1.402 31 H CB 0.369 30.221 29.762 0.149 0.000 1.463 31 H HN 0.258 nan 8.280 nan 0.000 0.475 32 L N 5.696 126.739 121.223 -0.300 0.000 2.453 32 L HA 0.061 4.410 4.340 0.015 0.000 0.272 32 L C -0.231 176.557 176.870 -0.138 0.000 1.182 32 L CA 0.438 55.179 54.840 -0.166 0.000 0.858 32 L CB 0.258 42.214 42.059 -0.172 0.000 1.120 32 L HN 0.867 nan 8.230 nan 0.000 0.474 33 L N 2.814 124.056 121.223 0.031 0.000 2.265 33 L HA 0.289 4.638 4.340 0.015 0.000 0.195 33 L C 0.673 177.561 176.870 0.029 0.000 1.083 33 L CA 0.510 55.405 54.840 0.093 0.000 0.798 33 L CB -0.084 42.067 42.059 0.153 0.000 0.989 33 L HN 0.742 nan 8.230 nan 0.000 0.472 34 T N -1.622 112.944 114.554 0.021 0.000 2.977 34 T HA 0.211 4.570 4.350 0.015 0.000 0.345 34 T C -0.668 173.970 174.700 -0.104 0.000 1.562 34 T CA -0.650 61.435 62.100 -0.024 0.000 1.090 34 T CB 1.441 70.349 68.868 0.066 0.000 1.383 34 T HN 0.012 nan 8.240 nan 0.000 0.484 35 K N 1.129 121.365 120.400 -0.272 0.000 2.417 35 K HA 0.240 4.568 4.320 0.015 0.000 0.196 35 K C 0.886 177.370 176.600 -0.194 0.000 1.023 35 K CA -0.161 55.800 56.287 -0.543 0.000 1.122 35 K CB 0.456 32.374 32.500 -0.970 0.000 0.850 35 K HN 0.431 nan 8.250 nan 0.000 0.521 36 S N 1.860 117.538 115.700 -0.036 0.000 2.572 36 S HA 0.093 4.572 4.470 0.015 0.000 0.279 36 S C -1.530 173.142 174.600 0.120 0.000 1.341 36 S CA -1.223 57.008 58.200 0.053 0.000 1.043 36 S CB 0.633 63.888 63.200 0.092 0.000 0.887 36 S HN -0.014 nan 8.310 nan 0.000 0.516 37 P HA 0.082 nan 4.420 nan 0.000 0.236 37 P C 0.267 177.726 177.300 0.264 0.000 1.177 37 P CA 0.211 63.391 63.100 0.133 0.000 0.773 37 P CB -0.160 31.592 31.700 0.086 0.000 0.878 38 S N 0.483 116.321 115.700 0.230 0.000 2.499 38 S HA 0.141 4.620 4.470 0.015 0.000 0.275 38 S C 1.062 175.773 174.600 0.185 0.000 1.257 38 S CA -0.712 57.599 58.200 0.184 0.000 1.050 38 S CB 0.243 63.500 63.200 0.095 0.000 0.937 38 S HN -0.095 nan 8.310 nan 0.000 0.490 39 L N 5.637 126.889 121.223 0.048 0.000 2.141 39 L HA 0.040 4.389 4.340 0.015 0.000 0.209 39 L C 1.646 178.423 176.870 -0.155 0.000 1.094 39 L CA 1.825 56.489 54.840 -0.293 0.000 0.763 39 L CB -0.887 41.008 42.059 -0.274 0.000 0.908 39 L HN 0.712 nan 8.230 nan 0.000 0.437 40 N N 0.763 119.441 118.700 -0.037 0.000 2.120 40 N HA -0.155 4.594 4.740 0.015 0.000 0.188 40 N C 1.925 177.472 175.510 0.063 0.000 1.024 40 N CA 1.679 54.731 53.050 0.003 0.000 0.852 40 N CB -0.797 37.690 38.487 -0.000 0.000 1.003 40 N HN 0.527 nan 8.380 nan 0.000 0.424 41 A N 1.028 123.890 122.820 0.071 0.000 1.865 41 A HA -0.059 4.270 4.320 0.015 0.000 0.217 41 A C 2.369 180.058 177.584 0.175 0.000 1.191 41 A CA 2.284 54.404 52.037 0.139 0.000 0.623 41 A CB -1.238 17.835 19.000 0.122 0.000 0.826 41 A HN 0.333 nan 8.150 nan 0.000 0.444 42 A N -0.310 122.559 122.820 0.081 0.000 1.873 42 A HA -0.237 4.092 4.320 0.015 0.000 0.218 42 A C 2.134 179.733 177.584 0.025 0.000 1.193 42 A CA 2.115 54.172 52.037 0.033 0.000 0.629 42 A CB -0.581 18.299 19.000 -0.199 0.000 0.826 42 A HN 0.565 nan 8.150 nan 0.000 0.447 43 K N -2.040 118.358 120.400 -0.003 0.000 2.032 43 K HA -0.230 4.099 4.320 0.015 0.000 0.209 43 K C 1.809 178.468 176.600 0.098 0.000 1.048 43 K CA 1.678 57.980 56.287 0.025 0.000 0.927 43 K CB -0.317 32.192 32.500 0.015 0.000 0.712 43 K HN 0.688 nan 8.250 nan 0.000 0.441 44 W N 2.650 123.934 121.300 -0.026 0.000 2.333 44 W HA -0.234 4.435 4.660 0.015 0.000 0.316 44 W C 1.991 178.509 176.519 -0.001 0.000 1.215 44 W CA 1.535 58.873 57.345 -0.011 0.000 1.278 44 W CB -0.259 29.197 29.460 -0.008 0.000 1.154 44 W HN 0.033 nan 8.180 nan 0.000 0.486 45 E N 0.205 120.440 120.200 0.058 0.000 2.108 45 E HA -0.286 4.073 4.350 0.015 0.000 0.203 45 E C 2.076 178.587 176.600 -0.148 0.000 1.022 45 E CA 2.000 58.350 56.400 -0.084 0.000 0.823 45 E CB -1.250 28.486 29.700 0.061 0.000 0.744 45 E HN 0.410 nan 8.360 nan 0.000 0.456 46 L N 1.534 122.715 121.223 -0.070 0.000 2.005 46 L HA -0.149 4.199 4.340 0.015 0.000 0.207 46 L C 1.645 178.441 176.870 -0.123 0.000 1.072 46 L CA 1.986 56.781 54.840 -0.075 0.000 0.744 46 L CB -0.662 41.380 42.059 -0.029 0.000 0.895 46 L HN -0.073 nan 8.230 nan 0.000 0.433 47 D N 0.013 120.340 120.400 -0.123 0.000 2.133 47 D HA -0.270 4.379 4.640 0.015 0.000 0.192 47 D C 2.172 178.332 176.300 -0.234 0.000 1.001 47 D CA 1.667 55.584 54.000 -0.137 0.000 0.844 47 D CB -0.151 40.611 40.800 -0.063 0.000 0.944 47 D HN 0.345 nan 8.370 nan 0.000 0.447 48 K N 0.103 120.240 120.400 -0.437 0.000 2.063 48 K HA -0.079 4.250 4.320 0.015 0.000 0.208 48 K C 1.833 178.267 176.600 -0.277 0.000 1.048 48 K CA 1.396 57.387 56.287 -0.493 0.000 0.928 48 K CB -0.026 31.977 32.500 -0.828 0.000 0.713 48 K HN 0.085 nan 8.250 nan 0.000 0.442 49 A N -0.048 122.640 122.820 -0.220 0.000 2.178 49 A HA 0.050 4.379 4.320 0.015 0.000 0.211 49 A C 1.670 179.186 177.584 -0.113 0.000 1.157 49 A CA 0.462 52.414 52.037 -0.142 0.000 0.780 49 A CB 0.015 18.947 19.000 -0.114 0.000 0.828 49 A HN 0.156 nan 8.150 nan 0.000 0.476 50 I N -1.304 119.197 120.570 -0.114 0.000 2.927 50 I HA 0.152 4.331 4.170 0.015 0.000 0.268 50 I C 1.540 177.616 176.117 -0.069 0.000 1.153 50 I CA 1.572 62.821 61.300 -0.084 0.000 1.459 50 I CB -1.149 36.805 38.000 -0.077 0.000 1.149 50 I HN 0.479 nan 8.210 nan 0.000 0.443 51 G N 3.298 112.049 108.800 -0.080 0.000 2.414 51 G HA2 -0.204 3.765 3.960 0.015 0.000 0.256 51 G HA3 -0.204 3.765 3.960 0.015 0.000 0.256 51 G C 0.225 175.099 174.900 -0.044 0.000 1.128 51 G CA 0.406 45.468 45.100 -0.062 0.000 0.944 51 G HN 0.668 nan 8.290 nan 0.000 0.500 52 R N -2.061 118.412 120.500 -0.046 0.000 3.086 52 R HA 0.310 4.659 4.340 0.015 0.000 0.286 52 R C -1.476 174.810 176.300 -0.023 0.000 0.958 52 R CA -0.508 55.576 56.100 -0.026 0.000 0.822 52 R CB -0.306 29.981 30.300 -0.021 0.000 1.382 52 R HN 0.395 nan 8.270 nan 0.000 0.519 53 N N 0.105 118.801 118.700 -0.007 0.000 2.422 53 N HA 0.185 4.933 4.740 0.015 0.000 0.264 53 N C 0.432 175.940 175.510 -0.003 0.000 1.063 53 N CA 0.454 53.505 53.050 0.002 0.000 0.959 53 N CB 1.669 40.165 38.487 0.015 0.000 1.087 53 N HN 0.659 nan 8.380 nan 0.000 0.483 54 T N 0.337 114.888 114.554 -0.005 0.000 3.018 54 T HA 0.157 4.516 4.350 0.015 0.000 0.246 54 T C 0.393 175.093 174.700 0.000 0.000 1.026 54 T CA -0.072 62.024 62.100 -0.006 0.000 1.081 54 T CB -0.128 68.732 68.868 -0.014 0.000 0.970 54 T HN 0.510 nan 8.240 nan 0.000 0.475 55 N N 1.435 120.137 118.700 0.004 0.000 2.735 55 N HA -0.122 4.626 4.740 0.015 0.000 0.248 55 N C 0.768 176.278 175.510 -0.000 0.000 1.083 55 N CA 1.324 54.377 53.050 0.004 0.000 0.703 55 N CB -1.752 36.739 38.487 0.006 0.000 1.005 55 N HN 1.190 nan 8.380 nan 0.000 0.550 56 G N -1.872 106.926 108.800 -0.003 0.000 2.273 56 G HA2 -0.210 3.759 3.960 0.015 0.000 0.280 56 G HA3 -0.210 3.759 3.960 0.015 0.000 0.280 56 G C -0.266 174.643 174.900 0.015 0.000 1.047 56 G CA 0.414 45.515 45.100 0.000 0.000 0.869 56 G HN 0.744 nan 8.290 nan 0.000 0.502 57 V N 1.779 121.699 119.914 0.009 0.000 2.612 57 V HA 0.698 4.827 4.120 0.015 0.000 0.301 57 V C 0.404 176.500 176.094 0.004 0.000 1.059 57 V CA -0.457 61.851 62.300 0.012 0.000 0.886 57 V CB 1.748 33.577 31.823 0.010 0.000 1.007 57 V HN 0.697 nan 8.190 nan 0.000 0.426 58 I N 1.456 122.030 120.570 0.006 0.000 3.322 58 I HA 0.835 5.014 4.170 0.015 0.000 0.313 58 I C 0.347 176.463 176.117 -0.002 0.000 1.129 58 I CA -0.686 60.612 61.300 -0.003 0.000 0.963 58 I CB 2.459 40.454 38.000 -0.009 0.000 1.273 58 I HN 0.604 nan 8.210 nan 0.000 0.473 59 T N -1.323 113.228 114.554 -0.005 0.000 2.814 59 T HA 0.258 4.616 4.350 0.015 0.000 0.284 59 T C 0.759 175.458 174.700 -0.001 0.000 0.998 59 T CA -0.476 61.622 62.100 -0.004 0.000 0.935 59 T CB 1.523 70.388 68.868 -0.006 0.000 1.167 59 T HN 0.840 nan 8.240 nan 0.000 0.545 60 K N -0.268 120.131 120.400 -0.002 0.000 2.167 60 K HA -0.088 4.240 4.320 0.015 0.000 0.203 60 K C 1.428 178.033 176.600 0.008 0.000 1.052 60 K CA 0.854 57.142 56.287 0.001 0.000 0.956 60 K CB -0.266 32.231 32.500 -0.005 0.000 0.735 60 K HN 0.544 nan 8.250 nan 0.000 0.451 61 D N 1.392 121.793 120.400 0.002 0.000 2.088 61 D HA -0.172 4.476 4.640 0.015 0.000 0.191 61 D C 1.641 177.947 176.300 0.009 0.000 0.992 61 D CA 1.410 55.412 54.000 0.002 0.000 0.831 61 D CB -0.073 40.723 40.800 -0.005 0.000 0.973 61 D HN 0.238 nan 8.370 nan 0.000 0.447 62 E N 0.088 120.288 120.200 0.000 0.000 2.065 62 E HA -0.252 4.106 4.350 0.015 0.000 0.201 62 E C 2.037 178.642 176.600 0.009 0.000 1.016 62 E CA 1.521 57.918 56.400 -0.005 0.000 0.818 62 E CB -0.211 29.478 29.700 -0.017 0.000 0.749 62 E HN 0.264 nan 8.360 nan 0.000 0.453 63 A N 1.153 123.983 122.820 0.016 0.000 1.948 63 A HA -0.275 4.054 4.320 0.015 0.000 0.220 63 A C 1.966 179.621 177.584 0.119 0.000 1.177 63 A CA 1.646 53.707 52.037 0.040 0.000 0.636 63 A CB -0.473 18.542 19.000 0.025 0.000 0.815 63 A HN 0.167 nan 8.150 nan 0.000 0.449 64 E N -0.436 119.835 120.200 0.118 0.000 2.150 64 E HA -0.178 4.181 4.350 0.015 0.000 0.193 64 E C 1.990 178.700 176.600 0.183 0.000 0.985 64 E CA 1.285 57.803 56.400 0.198 0.000 0.814 64 E CB -0.220 29.547 29.700 0.113 0.000 0.752 64 E HN 0.761 nan 8.360 nan 0.000 0.466 65 K N 0.893 121.352 120.400 0.098 0.000 2.025 65 K HA -0.077 4.251 4.320 0.015 0.000 0.207 65 K C 2.339 179.006 176.600 0.111 0.000 1.049 65 K CA 0.710 57.037 56.287 0.066 0.000 0.933 65 K CB -0.053 32.461 32.500 0.022 0.000 0.714 65 K HN 0.029 nan 8.250 nan 0.000 0.438 66 L N 0.280 121.567 121.223 0.107 0.000 2.012 66 L HA -0.207 4.142 4.340 0.015 0.000 0.210 66 L C 2.531 179.621 176.870 0.365 0.000 1.073 66 L CA 1.235 56.154 54.840 0.131 0.000 0.748 66 L CB -0.647 41.359 42.059 -0.089 0.000 0.891 66 L HN 0.245 nan 8.230 nan 0.000 0.431 67 F N 1.482 121.551 119.950 0.198 0.000 2.126 67 F HA -0.256 4.280 4.527 0.015 0.000 0.299 67 F C 2.481 178.478 175.800 0.328 0.000 1.096 67 F CA 1.716 59.888 58.000 0.286 0.000 1.255 67 F CB -0.779 38.355 39.000 0.223 0.000 0.997 67 F HN 0.199 nan 8.300 nan 0.000 0.479 68 N N 0.234 119.056 118.700 0.203 0.000 2.223 68 N HA -0.212 4.537 4.740 0.015 0.000 0.185 68 N C 1.566 177.157 175.510 0.135 0.000 1.016 68 N CA 1.426 54.544 53.050 0.114 0.000 0.863 68 N CB -0.019 38.463 38.487 -0.008 0.000 0.983 68 N HN 0.555 nan 8.380 nan 0.000 0.429 69 Q N 0.173 120.068 119.800 0.159 0.000 2.096 69 Q HA -0.052 4.297 4.340 0.015 0.000 0.197 69 Q C 1.275 177.368 176.000 0.155 0.000 0.964 69 Q CA 0.976 56.861 55.803 0.136 0.000 0.838 69 Q CB -0.103 28.702 28.738 0.111 0.000 0.906 69 Q HN 0.240 nan 8.270 nan 0.000 0.444 70 D N 1.117 121.668 120.400 0.252 0.000 2.126 70 D HA -0.174 4.474 4.640 0.015 0.000 0.190 70 D C 2.111 178.552 176.300 0.234 0.000 1.001 70 D CA 1.524 55.676 54.000 0.253 0.000 0.841 70 D CB -0.388 40.692 40.800 0.467 0.000 0.949 70 D HN 0.093 nan 8.370 nan 0.000 0.446 71 V N 1.014 121.043 119.914 0.191 0.000 2.255 71 V HA -0.282 3.847 4.120 0.015 0.000 0.247 71 V C 2.204 178.303 176.094 0.007 0.000 1.051 71 V CA 2.226 64.531 62.300 0.008 0.000 1.018 71 V CB -0.707 30.878 31.823 -0.396 0.000 0.641 71 V HN 0.160 nan 8.190 nan 0.000 0.445 72 D N 0.389 120.814 120.400 0.041 0.000 2.144 72 D HA -0.147 4.502 4.640 0.015 0.000 0.199 72 D C 2.014 178.320 176.300 0.010 0.000 0.984 72 D CA 1.405 55.424 54.000 0.032 0.000 0.834 72 D CB -0.168 40.665 40.800 0.055 0.000 0.955 72 D HN 0.393 nan 8.370 nan 0.000 0.465 73 A N 0.136 122.969 122.820 0.022 0.000 2.015 73 A HA 0.138 4.467 4.320 0.015 0.000 0.219 73 A C 2.304 179.875 177.584 -0.023 0.000 1.163 73 A CA 1.651 53.686 52.037 -0.003 0.000 0.646 73 A CB -0.771 18.227 19.000 -0.003 0.000 0.806 73 A HN 0.349 nan 8.150 nan 0.000 0.448 74 A N -0.681 122.137 122.820 -0.003 0.000 1.970 74 A HA 0.145 4.474 4.320 0.015 0.000 0.216 74 A C 2.102 179.644 177.584 -0.070 0.000 1.170 74 A CA 1.469 53.496 52.037 -0.016 0.000 0.645 74 A CB -0.500 18.538 19.000 0.062 0.000 0.816 74 A HN 0.331 nan 8.150 nan 0.000 0.447 75 V N -0.146 119.716 119.914 -0.087 0.000 2.407 75 V HA -0.162 3.967 4.120 0.015 0.000 0.245 75 V C 2.533 178.517 176.094 -0.183 0.000 1.041 75 V CA 1.777 63.969 62.300 -0.180 0.000 1.040 75 V CB -0.767 30.987 31.823 -0.115 0.000 0.671 75 V HN 0.482 nan 8.190 nan 0.000 0.455 76 R N 0.446 120.886 120.500 -0.100 0.000 2.075 76 R HA -0.086 4.263 4.340 0.015 0.000 0.232 76 R C 2.508 178.756 176.300 -0.086 0.000 1.126 76 R CA 1.439 57.491 56.100 -0.081 0.000 0.963 76 R CB -0.867 29.408 30.300 -0.043 0.000 0.858 76 R HN 0.580 nan 8.270 nan 0.000 0.435 77 G N 1.487 110.240 108.800 -0.079 0.000 2.469 77 G HA2 -0.267 3.702 3.960 0.015 0.000 0.219 77 G HA3 -0.267 3.702 3.960 0.015 0.000 0.219 77 G C 1.452 176.296 174.900 -0.092 0.000 1.150 77 G CA 0.757 45.815 45.100 -0.071 0.000 0.763 77 G HN 0.168 nan 8.290 nan 0.000 0.561 78 I N 0.431 120.913 120.570 -0.146 0.000 2.091 78 I HA -0.204 3.975 4.170 0.015 0.000 0.239 78 I C 2.669 178.686 176.117 -0.167 0.000 1.061 78 I CA 1.037 62.221 61.300 -0.194 0.000 1.317 78 I CB -0.225 37.549 38.000 -0.377 0.000 1.031 78 I HN 0.120 nan 8.210 nan 0.000 0.401 79 L N -0.001 121.107 121.223 -0.191 0.000 2.353 79 L HA -0.164 4.185 4.340 0.015 0.000 0.220 79 L C 2.171 179.007 176.870 -0.056 0.000 1.133 79 L CA 1.031 55.803 54.840 -0.113 0.000 0.798 79 L CB -0.559 41.438 42.059 -0.103 0.000 0.922 79 L HN 0.188 nan 8.230 nan 0.000 0.445 80 R N -0.073 120.395 120.500 -0.055 0.000 2.334 80 R HA 0.089 4.438 4.340 0.015 0.000 0.220 80 R C 0.337 176.622 176.300 -0.025 0.000 0.917 80 R CA -0.022 56.058 56.100 -0.033 0.000 1.073 80 R CB -0.207 30.073 30.300 -0.032 0.000 1.056 80 R HN 0.259 nan 8.270 nan 0.000 0.506 81 N N 0.246 118.930 118.700 -0.027 0.000 2.442 81 N HA 0.148 4.896 4.740 0.015 0.000 0.274 81 N C 0.177 175.685 175.510 -0.004 0.000 1.002 81 N CA 0.002 53.043 53.050 -0.014 0.000 0.910 81 N CB 1.936 40.413 38.487 -0.016 0.000 1.244 81 N HN -0.052 nan 8.380 nan 0.000 0.492 82 A N 4.025 126.846 122.820 0.002 0.000 2.070 82 A HA -0.120 4.209 4.320 0.015 0.000 0.220 82 A C 1.698 179.291 177.584 0.014 0.000 1.159 82 A CA 1.371 53.413 52.037 0.008 0.000 0.656 82 A CB -0.023 18.981 19.000 0.007 0.000 0.800 82 A HN 0.757 nan 8.150 nan 0.000 0.453 83 K N -0.503 119.905 120.400 0.015 0.000 2.243 83 K HA 0.254 4.583 4.320 0.015 0.000 0.201 83 K C 1.597 178.216 176.600 0.030 0.000 1.051 83 K CA 0.531 56.831 56.287 0.022 0.000 0.970 83 K CB -0.094 32.420 32.500 0.023 0.000 0.755 83 K HN 0.407 nan 8.250 nan 0.000 0.465 84 L N 0.722 121.960 121.223 0.025 0.000 2.127 84 L HA 0.003 4.351 4.340 0.015 0.000 0.203 84 L C 2.467 179.373 176.870 0.060 0.000 1.080 84 L CA 0.891 55.751 54.840 0.034 0.000 0.768 84 L CB -0.285 41.775 42.059 0.002 0.000 0.924 84 L HN 0.141 nan 8.230 nan 0.000 0.444 85 K N 0.610 121.033 120.400 0.038 0.000 2.074 85 K HA -0.178 4.151 4.320 0.015 0.000 0.209 85 K C -0.589 176.078 176.600 0.111 0.000 1.048 85 K CA 1.646 57.973 56.287 0.066 0.000 0.926 85 K CB -0.723 31.795 32.500 0.031 0.000 0.713 85 K HN 0.162 nan 8.250 nan 0.000 0.444 86 P HA -0.125 nan 4.420 nan 0.000 0.216 86 P C 1.553 178.908 177.300 0.090 0.000 1.153 86 P CA 0.996 64.139 63.100 0.072 0.000 0.848 86 P CB -0.050 31.676 31.700 0.043 0.000 0.787 87 V N -0.526 119.447 119.914 0.098 0.000 2.214 87 V HA -0.303 3.826 4.120 0.015 0.000 0.245 87 V C 2.451 178.639 176.094 0.157 0.000 1.047 87 V CA 2.093 64.459 62.300 0.111 0.000 0.998 87 V CB -1.700 30.187 31.823 0.107 0.000 0.633 87 V HN -0.025 nan 8.190 nan 0.000 0.446 88 Y N 1.460 121.795 120.300 0.058 0.000 2.062 88 Y HA -0.355 4.208 4.550 0.021 0.000 0.276 88 Y C 2.347 178.278 175.900 0.052 0.000 1.189 88 Y CA 2.381 60.516 58.100 0.058 0.000 1.130 88 Y CB -0.446 38.039 38.460 0.041 0.000 0.959 88 Y HN 0.344 nan 8.280 nan 0.000 0.499 89 D N -1.135 119.388 120.400 0.205 0.000 2.351 89 D HA -0.117 4.532 4.640 0.015 0.000 0.216 89 D C 2.159 178.478 176.300 0.031 0.000 0.968 89 D CA 1.363 55.424 54.000 0.102 0.000 0.899 89 D CB -0.264 40.602 40.800 0.109 0.000 0.907 89 D HN 0.505 nan 8.370 nan 0.000 0.514 90 S N -1.184 114.543 115.700 0.045 0.000 2.511 90 S HA 0.140 4.619 4.470 0.015 0.000 0.214 90 S C 0.900 175.536 174.600 0.060 0.000 0.997 90 S CA -0.385 57.845 58.200 0.050 0.000 0.908 90 S CB 0.234 63.474 63.200 0.066 0.000 0.803 90 S HN 0.035 nan 8.310 nan 0.000 0.504 91 L N 2.920 124.154 121.223 0.019 0.000 2.439 91 L HA 0.419 4.768 4.340 0.015 0.000 0.259 91 L C 0.444 177.270 176.870 -0.073 0.000 1.129 91 L CA -0.949 53.904 54.840 0.021 0.000 0.803 91 L CB 0.388 42.454 42.059 0.010 0.000 1.161 91 L HN 0.379 nan 8.230 nan 0.000 0.462 92 D N 0.511 120.863 120.400 -0.079 0.000 2.411 92 D HA 0.158 4.806 4.640 0.015 0.000 0.251 92 D C 0.734 176.942 176.300 -0.154 0.000 1.201 92 D CA -0.252 53.683 54.000 -0.108 0.000 0.996 92 D CB 1.416 42.152 40.800 -0.106 0.000 1.101 92 D HN 0.553 nan 8.370 nan 0.000 0.504 93 A N 0.487 123.236 122.820 -0.119 0.000 1.908 93 A HA -0.141 4.187 4.320 0.015 0.000 0.218 93 A C 2.332 179.861 177.584 -0.092 0.000 1.181 93 A CA 1.724 53.708 52.037 -0.089 0.000 0.627 93 A CB -0.961 18.031 19.000 -0.014 0.000 0.818 93 A HN 0.429 nan 8.150 nan 0.000 0.445 94 V N -0.327 119.486 119.914 -0.169 0.000 2.358 94 V HA -0.222 3.907 4.120 0.015 0.000 0.246 94 V C 2.575 178.390 176.094 -0.464 0.000 1.047 94 V CA 2.135 64.188 62.300 -0.412 0.000 1.035 94 V CB -0.796 30.627 31.823 -0.667 0.000 0.658 94 V HN 0.519 nan 8.190 nan 0.000 0.452 95 R N -0.089 120.205 120.500 -0.345 0.000 2.148 95 R HA -0.056 4.293 4.340 0.015 0.000 0.227 95 R C 2.488 178.703 176.300 -0.141 0.000 1.103 95 R CA 1.005 56.952 56.100 -0.255 0.000 0.983 95 R CB -0.262 29.929 30.300 -0.183 0.000 0.874 95 R HN 0.532 nan 8.270 nan 0.000 0.451 96 R N 0.331 120.735 120.500 -0.160 0.000 2.092 96 R HA -0.028 4.320 4.340 0.015 0.000 0.231 96 R C 2.268 178.557 176.300 -0.019 0.000 1.119 96 R CA 1.252 57.274 56.100 -0.129 0.000 0.970 96 R CB -0.383 29.692 30.300 -0.375 0.000 0.864 96 R HN 0.157 nan 8.270 nan 0.000 0.440 97 A N 1.750 124.521 122.820 -0.081 0.000 1.972 97 A HA -0.103 4.226 4.320 0.015 0.000 0.219 97 A C 2.423 179.936 177.584 -0.119 0.000 1.169 97 A CA 1.646 53.665 52.037 -0.031 0.000 0.635 97 A CB -0.518 18.584 19.000 0.170 0.000 0.810 97 A HN 0.398 nan 8.150 nan 0.000 0.446 98 A N -0.492 122.143 122.820 -0.307 0.000 1.855 98 A HA -0.002 4.327 4.320 0.015 0.000 0.215 98 A C 2.110 179.505 177.584 -0.315 0.000 1.191 98 A CA 1.652 53.353 52.037 -0.559 0.000 0.613 98 A CB -0.700 17.477 19.000 -1.372 0.000 0.829 98 A HN 0.582 nan 8.150 nan 0.000 0.442 99 L N 0.049 121.259 121.223 -0.021 0.000 1.990 99 L HA -0.183 4.166 4.340 0.015 0.000 0.213 99 L C 2.311 179.240 176.870 0.098 0.000 1.072 99 L CA 1.950 56.925 54.840 0.225 0.000 0.755 99 L CB -0.544 41.708 42.059 0.322 0.000 0.889 99 L HN 0.451 nan 8.230 nan 0.000 0.432 100 I N -0.329 120.299 120.570 0.096 0.000 2.151 100 I HA -0.382 3.796 4.170 0.015 0.000 0.243 100 I C 2.446 178.604 176.117 0.068 0.000 1.080 100 I CA 1.666 63.004 61.300 0.063 0.000 1.339 100 I CB -0.635 37.393 38.000 0.047 0.000 1.039 100 I HN 0.462 nan 8.210 nan 0.000 0.409 101 N N 1.003 119.720 118.700 0.029 0.000 2.036 101 N HA -0.229 4.520 4.740 0.015 0.000 0.195 101 N C 1.951 177.534 175.510 0.122 0.000 1.037 101 N CA 1.960 55.049 53.050 0.066 0.000 0.855 101 N CB -0.177 38.323 38.487 0.022 0.000 1.033 101 N HN 0.290 nan 8.380 nan 0.000 0.423 102 M N 0.099 119.710 119.600 0.018 0.000 2.082 102 M HA -0.173 4.316 4.480 0.015 0.000 0.258 102 M C 2.234 178.505 176.300 -0.048 0.000 1.069 102 M CA 1.374 56.604 55.300 -0.117 0.000 1.102 102 M CB -0.406 32.011 32.600 -0.305 0.000 1.336 102 M HN -0.025 nan 8.290 nan 0.000 0.404 103 V N -0.283 119.633 119.914 0.003 0.000 2.358 103 V HA -0.255 3.874 4.120 0.015 0.000 0.246 103 V C 2.124 178.254 176.094 0.059 0.000 1.047 103 V CA 1.778 64.086 62.300 0.013 0.000 1.035 103 V CB -0.926 30.901 31.823 0.006 0.000 0.658 103 V HN 0.339 nan 8.190 nan 0.000 0.452 104 F N 0.881 120.820 119.950 -0.018 0.000 2.095 104 F HA -0.265 4.271 4.527 0.015 0.000 0.298 104 F C 2.633 178.453 175.800 0.034 0.000 1.104 104 F CA 2.459 60.468 58.000 0.014 0.000 1.232 104 F CB -0.183 38.841 39.000 0.040 0.000 0.987 104 F HN 0.169 nan 8.300 nan 0.000 0.475 105 Q N 0.193 120.163 119.800 0.282 0.000 1.990 105 Q HA -0.203 4.145 4.340 0.015 0.000 0.200 105 Q C 2.085 178.136 176.000 0.086 0.000 0.980 105 Q CA 2.351 58.285 55.803 0.218 0.000 0.832 105 Q CB -0.186 28.706 28.738 0.257 0.000 0.897 105 Q HN 0.602 nan 8.270 nan 0.000 0.427 106 M N -2.284 117.341 119.600 0.042 0.000 2.514 106 M HA 0.431 4.920 4.480 0.015 0.000 0.258 106 M C 0.599 176.903 176.300 0.007 0.000 1.159 106 M CA 0.734 56.057 55.300 0.038 0.000 1.116 106 M CB 1.391 34.030 32.600 0.066 0.000 1.333 106 M HN 0.196 nan 8.290 nan 0.000 0.487 107 G N 1.238 110.027 108.800 -0.018 0.000 2.497 107 G HA2 -0.140 3.828 3.960 0.015 0.000 0.686 107 G HA3 -0.140 3.828 3.960 0.015 0.000 0.686 107 G C -0.274 174.617 174.900 -0.014 0.000 1.288 107 G CA -0.068 45.014 45.100 -0.030 0.000 0.899 107 G HN 0.335 nan 8.290 nan 0.000 0.608 108 E N -0.584 119.602 120.200 -0.022 0.000 2.005 108 E HA -0.208 4.150 4.350 0.015 0.000 0.198 108 E C 2.767 179.372 176.600 0.008 0.000 1.010 108 E CA 2.776 59.168 56.400 -0.015 0.000 0.825 108 E CB -0.392 29.293 29.700 -0.025 0.000 0.769 108 E HN 0.709 nan 8.360 nan 0.000 0.456 109 T N -0.294 114.264 114.554 0.007 0.000 2.620 109 T HA -0.225 4.133 4.350 0.015 0.000 0.267 109 T C 1.894 176.618 174.700 0.041 0.000 1.044 109 T CA 1.510 63.620 62.100 0.017 0.000 1.161 109 T CB -1.194 67.678 68.868 0.007 0.000 0.862 109 T HN 0.398 nan 8.240 nan 0.000 0.438 110 G N 1.026 109.856 108.800 0.051 0.000 2.459 110 G HA2 -0.159 3.810 3.960 0.015 0.000 0.217 110 G HA3 -0.159 3.810 3.960 0.015 0.000 0.217 110 G C 1.709 176.732 174.900 0.206 0.000 1.183 110 G CA 0.998 46.156 45.100 0.096 0.000 0.776 110 G HN 0.487 nan 8.290 nan 0.000 0.552 111 V N 1.527 121.529 119.914 0.148 0.000 2.515 111 V HA -0.019 4.110 4.120 0.015 0.000 0.250 111 V C 3.204 179.440 176.094 0.236 0.000 1.058 111 V CA 1.562 63.959 62.300 0.162 0.000 1.064 111 V CB -0.614 31.174 31.823 -0.059 0.000 0.675 111 V HN 0.461 nan 8.190 nan 0.000 0.461 112 A N 0.733 123.629 122.820 0.127 0.000 2.178 112 A HA -0.019 4.310 4.320 0.015 0.000 0.218 112 A C 2.312 179.966 177.584 0.116 0.000 1.157 112 A CA 1.428 53.523 52.037 0.096 0.000 0.689 112 A CB -0.849 18.178 19.000 0.046 0.000 0.787 112 A HN 0.528 nan 8.150 nan 0.000 0.465 113 G N -0.614 108.271 108.800 0.142 0.000 2.422 113 G HA2 -0.066 3.903 3.960 0.015 0.000 0.218 113 G HA3 -0.066 3.903 3.960 0.015 0.000 0.218 113 G C 0.579 175.462 174.900 -0.027 0.000 1.140 113 G CA 0.329 45.436 45.100 0.012 0.000 0.775 113 G HN 0.444 nan 8.290 nan 0.000 0.545 114 F N 3.031 122.961 119.950 -0.032 0.000 2.600 114 F HA 0.120 4.656 4.527 0.015 0.000 0.369 114 F C 2.364 178.144 175.800 -0.033 0.000 1.164 114 F CA 0.066 58.048 58.000 -0.030 0.000 1.375 114 F CB -1.331 37.637 39.000 -0.053 0.000 1.633 114 F HN 0.100 nan 8.300 nan 0.000 0.624 115 T N -2.245 112.354 114.554 0.075 0.000 2.620 115 T HA -0.336 4.022 4.350 0.015 0.000 0.267 115 T C 1.922 176.642 174.700 0.032 0.000 1.044 115 T CA 2.036 64.161 62.100 0.041 0.000 1.161 115 T CB -0.218 68.654 68.868 0.006 0.000 0.862 115 T HN 0.325 nan 8.240 nan 0.000 0.438 116 N N 1.393 120.108 118.700 0.026 0.000 2.171 116 N HA 0.035 4.784 4.740 0.015 0.000 0.184 116 N C 2.385 177.907 175.510 0.020 0.000 1.021 116 N CA 1.367 54.425 53.050 0.014 0.000 0.854 116 N CB -0.674 37.817 38.487 0.005 0.000 0.994 116 N HN 0.510 nan 8.380 nan 0.000 0.426 117 S N 1.970 117.708 115.700 0.064 0.000 2.353 117 S HA -0.040 4.439 4.470 0.015 0.000 0.222 117 S C 2.204 176.788 174.600 -0.028 0.000 1.035 117 S CA 0.788 59.014 58.200 0.044 0.000 1.025 117 S CB -0.531 62.744 63.200 0.126 0.000 0.902 117 S HN 0.225 nan 8.310 nan 0.000 0.440 118 L N 1.151 122.374 121.223 -0.001 0.000 1.997 118 L HA -0.218 4.131 4.340 0.015 0.000 0.216 118 L C 2.811 179.657 176.870 -0.040 0.000 1.074 118 L CA 1.752 56.572 54.840 -0.034 0.000 0.763 118 L CB -0.580 41.487 42.059 0.013 0.000 0.890 118 L HN 0.269 nan 8.230 nan 0.000 0.434 119 R N -0.137 120.348 120.500 -0.025 0.000 2.127 119 R HA -0.193 4.155 4.340 0.015 0.000 0.238 119 R C 2.304 178.561 176.300 -0.072 0.000 1.134 119 R CA 1.578 57.656 56.100 -0.037 0.000 0.975 119 R CB -0.128 30.156 30.300 -0.027 0.000 0.865 119 R HN 0.338 nan 8.270 nan 0.000 0.447 120 M N 0.242 119.794 119.600 -0.080 0.000 2.064 120 M HA -0.191 4.298 4.480 0.015 0.000 0.260 120 M C 2.263 178.443 176.300 -0.199 0.000 1.073 120 M CA 1.566 56.790 55.300 -0.127 0.000 1.124 120 M CB -0.353 32.188 32.600 -0.099 0.000 1.326 120 M HN 0.174 nan 8.290 nan 0.000 0.410 121 L N -0.006 121.129 121.223 -0.146 0.000 2.011 121 L HA -0.395 3.954 4.340 0.015 0.000 0.225 121 L C 2.648 179.456 176.870 -0.103 0.000 1.084 121 L CA 2.065 56.860 54.840 -0.075 0.000 0.791 121 L CB -0.887 41.124 42.059 -0.080 0.000 0.898 121 L HN 0.457 nan 8.230 nan 0.000 0.440 122 Q N -0.088 119.671 119.800 -0.068 0.000 2.029 122 Q HA -0.310 4.039 4.340 0.015 0.000 0.209 122 Q C 1.978 177.896 176.000 -0.137 0.000 0.999 122 Q CA 2.244 58.017 55.803 -0.050 0.000 0.857 122 Q CB -0.134 28.584 28.738 -0.034 0.000 0.926 122 Q HN 0.502 nan 8.270 nan 0.000 0.415 123 Q N 0.256 119.938 119.800 -0.198 0.000 2.547 123 Q HA -0.066 4.283 4.340 0.015 0.000 0.217 123 Q C -0.621 175.105 176.000 -0.456 0.000 0.978 123 Q CA 0.560 56.216 55.803 -0.244 0.000 0.962 123 Q CB 0.015 28.637 28.738 -0.193 0.000 0.990 123 Q HN 0.275 nan 8.270 nan 0.000 0.538 124 K N -0.077 119.844 120.400 -0.797 0.000 3.077 124 K HA -0.237 4.092 4.320 0.015 0.000 0.264 124 K C -0.544 175.101 176.600 -1.591 0.000 1.008 124 K CA 0.582 55.796 56.287 -1.789 0.000 0.740 124 K CB -1.430 30.529 32.500 -0.902 0.000 1.273 124 K HN 0.287 nan 8.250 nan 0.000 0.477 125 R N 0.394 120.300 120.500 -0.989 0.000 4.306 125 R HA 0.088 4.437 4.340 0.015 0.000 0.266 125 R C 0.819 176.949 176.300 -0.283 0.000 1.624 125 R CA -0.314 55.472 56.100 -0.524 0.000 1.487 125 R CB -0.260 29.877 30.300 -0.271 0.000 1.441 125 R HN 0.335 nan 8.270 nan 0.000 0.750 126 W N 0.649 121.946 121.300 -0.005 0.000 2.280 126 W HA -0.339 4.321 4.660 -0.000 0.000 0.332 126 W C 1.494 178.024 176.519 0.018 0.000 1.300 126 W CA 0.737 58.089 57.345 0.011 0.000 1.274 126 W CB -0.277 29.196 29.460 0.022 0.000 1.141 126 W HN 0.340 nan 8.180 nan 0.000 0.474 127 D N 0.389 120.916 120.400 0.212 0.000 2.087 127 D HA -0.185 4.463 4.640 0.015 0.000 0.192 127 D C 1.802 178.152 176.300 0.085 0.000 0.993 127 D CA 2.065 56.143 54.000 0.129 0.000 0.828 127 D CB -0.668 40.186 40.800 0.089 0.000 0.968 127 D HN 0.446 nan 8.370 nan 0.000 0.448 128 E N 1.453 121.678 120.200 0.043 0.000 2.118 128 E HA -0.129 4.230 4.350 0.015 0.000 0.195 128 E C 2.186 178.803 176.600 0.029 0.000 0.992 128 E CA 0.980 57.391 56.400 0.018 0.000 0.804 128 E CB -0.139 29.552 29.700 -0.015 0.000 0.741 128 E HN 0.194 nan 8.360 nan 0.000 0.458 129 A N 2.002 124.846 122.820 0.039 0.000 1.858 129 A HA -0.115 4.214 4.320 0.015 0.000 0.216 129 A C 2.521 180.157 177.584 0.086 0.000 1.190 129 A CA 1.823 53.884 52.037 0.040 0.000 0.617 129 A CB -0.900 18.118 19.000 0.030 0.000 0.827 129 A HN 0.306 nan 8.150 nan 0.000 0.443 130 A N -0.455 122.444 122.820 0.132 0.000 1.883 130 A HA -0.075 4.253 4.320 0.015 0.000 0.217 130 A C 2.255 179.895 177.584 0.093 0.000 1.186 130 A CA 2.122 54.252 52.037 0.154 0.000 0.624 130 A CB -1.184 17.911 19.000 0.158 0.000 0.822 130 A HN 0.493 nan 8.150 nan 0.000 0.444 131 V N 0.822 120.771 119.914 0.059 0.000 2.255 131 V HA -0.334 3.795 4.120 0.015 0.000 0.247 131 V C 2.415 178.516 176.094 0.013 0.000 1.051 131 V CA 2.321 64.631 62.300 0.017 0.000 1.018 131 V CB -1.125 30.706 31.823 0.014 0.000 0.641 131 V HN 0.717 nan 8.190 nan 0.000 0.445 132 N N -0.093 118.630 118.700 0.039 0.000 2.069 132 N HA -0.158 4.591 4.740 0.015 0.000 0.191 132 N C 1.968 177.543 175.510 0.108 0.000 1.031 132 N CA 1.536 54.618 53.050 0.054 0.000 0.852 132 N CB -0.098 38.421 38.487 0.054 0.000 1.018 132 N HN 0.387 nan 8.380 nan 0.000 0.423 133 L N 0.881 122.204 121.223 0.167 0.000 2.043 133 L HA -0.187 4.162 4.340 0.015 0.000 0.212 133 L C 2.547 179.571 176.870 0.257 0.000 1.075 133 L CA 1.299 56.335 54.840 0.326 0.000 0.752 133 L CB -0.566 41.733 42.059 0.400 0.000 0.891 133 L HN 0.237 nan 8.230 nan 0.000 0.432 134 A N -0.295 122.515 122.820 -0.015 0.000 2.070 134 A HA -0.184 4.144 4.320 0.015 0.000 0.220 134 A C 1.883 179.173 177.584 -0.489 0.000 1.159 134 A CA 1.257 52.956 52.037 -0.563 0.000 0.656 134 A CB -0.336 18.296 19.000 -0.613 0.000 0.800 134 A HN 0.348 nan 8.150 nan 0.000 0.453 135 K N 1.005 121.319 120.400 -0.144 0.000 2.627 135 K HA 0.080 4.409 4.320 0.015 0.000 0.212 135 K C 0.272 176.896 176.600 0.039 0.000 1.041 135 K CA 0.328 56.575 56.287 -0.067 0.000 1.205 135 K CB -0.092 32.396 32.500 -0.019 0.000 0.936 135 K HN 0.582 nan 8.250 nan 0.000 0.489 136 S N -0.687 115.089 115.700 0.128 0.000 2.681 136 S HA 0.290 4.768 4.470 0.015 0.000 0.299 136 S C 0.886 175.648 174.600 0.271 0.000 1.113 136 S CA -0.947 57.411 58.200 0.263 0.000 1.013 136 S CB 2.387 65.908 63.200 0.535 0.000 1.076 136 S HN 0.254 nan 8.310 nan 0.000 0.534 137 R N -0.243 120.408 120.500 0.251 0.000 2.115 137 R HA -0.007 4.342 4.340 0.015 0.000 0.226 137 R C 1.995 178.476 176.300 0.303 0.000 1.100 137 R CA 1.350 57.579 56.100 0.214 0.000 0.980 137 R CB -0.485 29.901 30.300 0.143 0.000 0.875 137 R HN 0.860 nan 8.270 nan 0.000 0.445 138 W N 0.504 121.948 121.300 0.239 0.000 2.333 138 W HA -0.301 4.367 4.660 0.014 0.000 0.316 138 W C 1.633 178.279 176.519 0.212 0.000 1.215 138 W CA 1.755 59.250 57.345 0.251 0.000 1.278 138 W CB -1.009 28.679 29.460 0.380 0.000 1.154 138 W HN 0.136 nan 8.180 nan 0.000 0.486 139 Y N 2.110 122.226 120.300 -0.306 0.000 2.069 139 Y HA -0.389 4.169 4.550 0.014 0.000 0.278 139 Y C 2.258 178.017 175.900 -0.234 0.000 1.175 139 Y CA 2.980 60.779 58.100 -0.501 0.000 1.134 139 Y CB -1.153 37.154 38.460 -0.255 0.000 0.965 139 Y HN 0.131 nan 8.280 nan 0.000 0.498 140 N N -0.447 118.354 118.700 0.169 0.000 2.149 140 N HA -0.231 4.518 4.740 0.015 0.000 0.188 140 N C 1.629 177.132 175.510 -0.012 0.000 1.019 140 N CA 1.801 54.905 53.050 0.091 0.000 0.857 140 N CB -0.239 38.318 38.487 0.117 0.000 0.997 140 N HN 0.576 nan 8.380 nan 0.000 0.426 141 Q N -0.487 119.310 119.800 -0.005 0.000 2.137 141 Q HA 0.001 4.350 4.340 0.015 0.000 0.198 141 Q C 0.525 176.480 176.000 -0.076 0.000 0.960 141 Q CA 1.277 57.074 55.803 -0.010 0.000 0.847 141 Q CB 0.152 28.921 28.738 0.052 0.000 0.915 141 Q HN 0.340 nan 8.270 nan 0.000 0.448 142 T N -1.941 112.503 114.554 -0.182 0.000 3.390 142 T HA 0.295 4.654 4.350 0.015 0.000 0.351 142 T C -2.463 171.979 174.700 -0.430 0.000 1.759 142 T CA -2.103 59.865 62.100 -0.220 0.000 1.561 142 T CB 0.938 69.741 68.868 -0.108 0.000 1.011 142 T HN -0.153 nan 8.240 nan 0.000 0.689 143 P HA -0.124 nan 4.420 nan 0.000 0.215 143 P C 1.418 178.417 177.300 -0.502 0.000 1.157 143 P CA 1.270 64.004 63.100 -0.609 0.000 0.874 143 P CB 0.156 31.630 31.700 -0.375 0.000 0.790 144 N N -0.427 118.098 118.700 -0.291 0.000 2.171 144 N HA -0.126 4.623 4.740 0.015 0.000 0.184 144 N C 1.995 177.381 175.510 -0.206 0.000 1.021 144 N CA 0.870 53.793 53.050 -0.212 0.000 0.854 144 N CB -0.576 37.829 38.487 -0.137 0.000 0.994 144 N HN 0.194 nan 8.380 nan 0.000 0.426 145 R N 1.344 121.738 120.500 -0.176 0.000 2.075 145 R HA -0.043 4.305 4.340 0.015 0.000 0.230 145 R C 2.246 178.477 176.300 -0.116 0.000 1.140 145 R CA 1.698 57.748 56.100 -0.083 0.000 0.928 145 R CB -0.477 29.829 30.300 0.010 0.000 0.834 145 R HN 0.116 nan 8.270 nan 0.000 0.429 146 A N 1.146 123.748 122.820 -0.363 0.000 1.927 146 A HA -0.282 4.047 4.320 0.015 0.000 0.220 146 A C 2.058 179.499 177.584 -0.238 0.000 1.185 146 A CA 2.259 53.941 52.037 -0.592 0.000 0.639 146 A CB -0.563 17.534 19.000 -1.505 0.000 0.820 146 A HN 0.506 nan 8.150 nan 0.000 0.451 147 K N -0.584 119.654 120.400 -0.270 0.000 1.991 147 K HA -0.167 4.162 4.320 0.015 0.000 0.212 147 K C 2.266 178.858 176.600 -0.014 0.000 1.049 147 K CA 1.716 57.973 56.287 -0.049 0.000 0.932 147 K CB -0.286 32.170 32.500 -0.073 0.000 0.717 147 K HN 0.452 nan 8.250 nan 0.000 0.441 148 R N 0.646 121.085 120.500 -0.101 0.000 2.091 148 R HA -0.125 4.224 4.340 0.015 0.000 0.238 148 R C 2.360 178.671 176.300 0.018 0.000 1.136 148 R CA 1.477 57.480 56.100 -0.163 0.000 0.959 148 R CB -0.794 29.233 30.300 -0.457 0.000 0.856 148 R HN 0.059 nan 8.270 nan 0.000 0.437 149 V N 1.567 121.551 119.914 0.116 0.000 2.307 149 V HA -0.207 3.922 4.120 0.015 0.000 0.245 149 V C 2.356 178.531 176.094 0.135 0.000 1.045 149 V CA 1.600 63.985 62.300 0.141 0.000 1.024 149 V CB -0.358 31.641 31.823 0.292 0.000 0.651 149 V HN 0.229 nan 8.190 nan 0.000 0.449 150 I N -0.015 120.736 120.570 0.302 0.000 2.226 150 I HA -0.251 3.928 4.170 0.015 0.000 0.245 150 I C 2.520 178.780 176.117 0.239 0.000 1.100 150 I CA 1.858 63.397 61.300 0.399 0.000 1.374 150 I CB -0.510 37.717 38.000 0.378 0.000 1.057 150 I HN 0.328 nan 8.210 nan 0.000 0.413 151 T N -0.079 114.547 114.554 0.120 0.000 2.759 151 T HA -0.171 4.187 4.350 0.015 0.000 0.269 151 T C 1.835 176.531 174.700 -0.007 0.000 1.042 151 T CA 2.007 64.139 62.100 0.053 0.000 1.140 151 T CB -0.389 68.485 68.868 0.010 0.000 0.864 151 T HN 0.411 nan 8.240 nan 0.000 0.455 152 T N 1.651 116.169 114.554 -0.059 0.000 2.777 152 T HA -0.004 4.355 4.350 0.015 0.000 0.266 152 T C 1.522 176.076 174.700 -0.243 0.000 1.040 152 T CA 0.794 62.759 62.100 -0.226 0.000 1.141 152 T CB -0.486 68.204 68.868 -0.295 0.000 0.868 152 T HN 0.256 nan 8.240 nan 0.000 0.444 153 F N 1.405 121.298 119.950 -0.094 0.000 2.333 153 F HA 0.083 4.617 4.527 0.011 0.000 0.300 153 F C 2.443 178.136 175.800 -0.179 0.000 1.083 153 F CA 0.331 58.260 58.000 -0.118 0.000 1.395 153 F CB -0.381 38.650 39.000 0.050 0.000 1.056 153 F HN 0.023 nan 8.300 nan 0.000 0.529 154 R N -0.196 120.350 120.500 0.076 0.000 2.055 154 R HA -0.075 4.273 4.340 0.015 0.000 0.221 154 R C 2.386 178.618 176.300 -0.113 0.000 1.154 154 R CA 1.824 57.952 56.100 0.046 0.000 0.975 154 R CB -0.502 29.859 30.300 0.102 0.000 0.869 154 R HN 0.347 nan 8.270 nan 0.000 0.437 155 T N -2.848 111.631 114.554 -0.124 0.000 2.668 155 T HA 0.073 4.432 4.350 0.015 0.000 0.258 155 T C 1.457 175.995 174.700 -0.271 0.000 1.051 155 T CA 1.125 63.134 62.100 -0.152 0.000 1.155 155 T CB -0.403 68.397 68.868 -0.113 0.000 0.864 155 T HN 0.452 nan 8.240 nan 0.000 0.413 156 G N 1.373 109.971 108.800 -0.337 0.000 2.138 156 G HA2 -0.072 3.897 3.960 0.015 0.000 0.193 156 G HA3 -0.072 3.897 3.960 0.015 0.000 0.193 156 G C 0.200 174.853 174.900 -0.412 0.000 0.998 156 G CA 0.417 45.264 45.100 -0.423 0.000 0.668 156 G HN 1.192 nan 8.290 nan 0.000 0.516 157 T N -3.814 110.508 114.554 -0.386 0.000 2.858 157 T HA 0.623 4.982 4.350 0.015 0.000 0.285 157 T C 0.036 174.491 174.700 -0.409 0.000 1.052 157 T CA -0.665 61.224 62.100 -0.351 0.000 1.009 157 T CB 1.506 70.307 68.868 -0.112 0.000 1.241 157 T HN 0.400 nan 8.240 nan 0.000 0.542 158 W N 0.580 121.889 121.300 0.015 0.000 2.937 158 W HA 0.314 4.983 4.660 0.015 0.000 0.435 158 W C 0.476 177.055 176.519 0.099 0.000 0.912 158 W CA -0.635 56.756 57.345 0.077 0.000 2.209 158 W CB 0.077 29.559 29.460 0.036 0.000 1.144 158 W HN 0.704 nan 8.180 nan 0.000 0.762 159 D N 0.998 121.517 120.400 0.197 0.000 2.097 159 D HA -0.189 4.460 4.640 0.015 0.000 0.195 159 D C 2.261 178.626 176.300 0.108 0.000 0.989 159 D CA 1.683 55.760 54.000 0.129 0.000 0.827 159 D CB -0.722 40.110 40.800 0.054 0.000 0.966 159 D HN 0.178 nan 8.370 nan 0.000 0.456 160 A N -0.489 122.372 122.820 0.067 0.000 2.178 160 A HA -0.163 4.165 4.320 0.015 0.000 0.218 160 A C 1.230 178.690 177.584 -0.207 0.000 1.157 160 A CA 0.954 52.940 52.037 -0.085 0.000 0.689 160 A CB -0.666 18.229 19.000 -0.175 0.000 0.787 160 A HN 0.295 nan 8.150 nan 0.000 0.465 161 Y N -1.687 118.675 120.300 0.103 0.000 2.467 161 Y HA 0.226 4.785 4.550 0.014 0.000 0.250 161 Y C 2.031 177.968 175.900 0.062 0.000 1.155 161 Y CA 0.376 58.532 58.100 0.094 0.000 1.249 161 Y CB 0.454 39.010 38.460 0.159 0.000 1.146 161 Y HN 0.169 nan 8.280 nan 0.000 0.524 162 K N 0.328 120.828 120.400 0.167 0.000 2.202 162 K HA 0.069 4.397 4.320 0.015 0.000 0.201 162 K C -0.227 176.407 176.600 0.056 0.000 1.051 162 K CA 0.547 56.899 56.287 0.108 0.000 0.977 162 K CB 0.098 32.665 32.500 0.111 0.000 0.792 162 K HN 0.181 nan 8.250 nan 0.000 0.469 163 N N 1.046 119.766 118.700 0.033 0.000 2.801 163 N HA 0.259 5.008 4.740 0.015 0.000 0.235 163 N C -1.181 174.322 175.510 -0.012 0.000 1.069 163 N CA -0.116 52.939 53.050 0.008 0.000 0.946 163 N CB 0.782 39.271 38.487 0.004 0.000 1.212 163 N HN -0.049 nan 8.380 nan 0.000 0.509 164 L N 0.000 121.220 121.223 -0.006 0.000 2.949 164 L HA 0.000 4.349 4.340 0.015 0.000 0.249 164 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 164 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502