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 197l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEMA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTARTGTWDA YK 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 0.000 175.797 176.300 -0.838 0.000 1.140 1 M CA 0.000 54.820 55.300 -0.800 0.000 0.988 1 M CB 0.000 31.775 32.600 -1.375 0.000 1.302 2 N N 2.620 120.950 118.700 -0.618 0.000 2.774 2 N HA 0.544 5.283 4.740 -0.001 0.000 0.264 2 N C 0.037 175.434 175.510 -0.188 0.000 1.415 2 N CA -0.863 52.023 53.050 -0.274 0.000 0.815 2 N CB 0.472 38.938 38.487 -0.036 0.000 1.514 2 N HN 0.577 nan 8.380 nan 0.000 0.523 3 I N -0.311 120.253 120.570 -0.011 0.000 2.264 3 I HA -0.056 4.113 4.170 -0.001 0.000 0.248 3 I C 1.124 177.119 176.117 -0.203 0.000 1.111 3 I CA 1.454 62.696 61.300 -0.097 0.000 1.382 3 I CB -0.495 37.412 38.000 -0.155 0.000 1.060 3 I HN 0.611 nan 8.210 nan 0.000 0.418 4 F N 1.094 121.006 119.950 -0.064 0.000 2.102 4 F HA -0.189 4.338 4.527 -0.001 0.000 0.298 4 F C 2.499 178.367 175.800 0.113 0.000 1.105 4 F CA 2.017 60.033 58.000 0.025 0.000 1.239 4 F CB -0.793 38.189 39.000 -0.031 0.000 0.991 4 F HN 0.123 nan 8.300 nan 0.000 0.474 5 E N -0.265 120.024 120.200 0.149 0.000 2.153 5 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 5 E C 2.191 178.769 176.600 -0.036 0.000 0.988 5 E CA 1.142 57.561 56.400 0.031 0.000 0.811 5 E CB -0.284 29.367 29.700 -0.080 0.000 0.746 5 E HN 0.429 nan 8.360 nan 0.000 0.466 6 M N 0.630 120.141 119.600 -0.149 0.000 2.067 6 M HA -0.177 4.303 4.480 -0.001 0.000 0.260 6 M C 2.099 178.369 176.300 -0.051 0.000 1.069 6 M CA 1.559 56.701 55.300 -0.264 0.000 1.117 6 M CB 0.007 32.405 32.600 -0.337 0.000 1.334 6 M HN 0.145 nan 8.290 nan 0.000 0.407 7 L N -0.600 120.600 121.223 -0.039 0.000 2.141 7 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 7 L C 2.635 179.447 176.870 -0.096 0.000 1.094 7 L CA 0.566 55.357 54.840 -0.082 0.000 0.763 7 L CB -0.635 41.288 42.059 -0.227 0.000 0.908 7 L HN 0.265 nan 8.230 nan 0.000 0.437 8 R N 0.687 121.163 120.500 -0.041 0.000 2.096 8 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 8 R C 2.042 178.317 176.300 -0.041 0.000 1.127 8 R CA 1.534 57.557 56.100 -0.127 0.000 0.968 8 R CB -0.605 29.686 30.300 -0.015 0.000 0.861 8 R HN 0.330 nan 8.270 nan 0.000 0.440 9 I N 0.438 121.034 120.570 0.043 0.000 2.286 9 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 9 I C 1.554 177.724 176.117 0.089 0.000 1.104 9 I CA 1.310 62.663 61.300 0.089 0.000 1.397 9 I CB -0.230 37.887 38.000 0.195 0.000 1.072 9 I HN 0.050 nan 8.210 nan 0.000 0.417 10 D N 0.500 120.981 120.400 0.135 0.000 2.144 10 D HA -0.144 4.495 4.640 -0.001 0.000 0.200 10 D C 2.050 178.400 176.300 0.084 0.000 0.978 10 D CA 1.157 55.236 54.000 0.132 0.000 0.833 10 D CB -0.019 40.902 40.800 0.201 0.000 0.961 10 D HN 0.337 nan 8.370 nan 0.000 0.470 11 E N -0.269 119.958 120.200 0.045 0.000 2.340 11 E HA 0.245 4.595 4.350 -0.001 0.000 0.198 11 E C 1.352 177.958 176.600 0.012 0.000 0.961 11 E CA 0.510 56.948 56.400 0.063 0.000 0.905 11 E CB 0.740 30.482 29.700 0.069 0.000 0.884 11 E HN 0.183 nan 8.360 nan 0.000 0.491 12 G N 1.636 110.413 108.800 -0.038 0.000 2.782 12 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.228 12 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.228 12 G C -0.957 173.896 174.900 -0.079 0.000 1.372 12 G CA -0.143 44.920 45.100 -0.062 0.000 0.862 12 G HN 0.177 nan 8.290 nan 0.000 0.547 13 L N 0.197 121.375 121.223 -0.076 0.000 2.404 13 L HA 0.840 5.180 4.340 -0.001 0.000 0.272 13 L C -0.005 176.838 176.870 -0.046 0.000 0.980 13 L CA -0.653 54.154 54.840 -0.055 0.000 0.836 13 L CB 1.493 43.520 42.059 -0.053 0.000 1.238 13 L HN 0.758 nan 8.230 nan 0.000 0.408 14 R N 6.028 126.529 120.500 0.001 0.000 2.513 14 R HA 0.463 4.802 4.340 -0.001 0.000 0.301 14 R C -0.153 176.200 176.300 0.089 0.000 0.968 14 R CA -0.740 55.367 56.100 0.011 0.000 0.872 14 R CB 1.725 31.972 30.300 -0.089 0.000 1.177 14 R HN 0.689 nan 8.270 nan 0.000 0.444 15 L N 1.379 122.639 121.223 0.062 0.000 2.612 15 L HA 0.209 4.548 4.340 -0.001 0.000 0.230 15 L C 0.328 177.253 176.870 0.090 0.000 1.140 15 L CA 0.466 55.348 54.840 0.070 0.000 0.896 15 L CB -0.297 41.787 42.059 0.043 0.000 1.065 15 L HN 0.404 nan 8.230 nan 0.000 0.447 16 K N 0.542 121.019 120.400 0.129 0.000 2.422 16 K HA 0.472 4.792 4.320 -0.001 0.000 0.251 16 K C -0.286 176.446 176.600 0.219 0.000 0.933 16 K CA -0.654 55.715 56.287 0.138 0.000 0.798 16 K CB 2.074 34.639 32.500 0.108 0.000 1.238 16 K HN -0.128 nan 8.250 nan 0.000 0.428 17 I N 4.861 125.535 120.570 0.174 0.000 2.948 17 I HA -0.089 4.080 4.170 -0.001 0.000 0.303 17 I C -0.097 176.195 176.117 0.292 0.000 1.224 17 I CA 0.699 62.116 61.300 0.195 0.000 1.442 17 I CB -0.179 37.904 38.000 0.139 0.000 1.328 17 I HN 0.612 nan 8.210 nan 0.000 0.578 18 Y N 4.020 124.430 120.300 0.183 0.000 2.689 18 Y HA 0.616 5.166 4.550 -0.001 0.000 0.333 18 Y C -1.431 174.501 175.900 0.053 0.000 1.190 18 Y CA -1.665 56.505 58.100 0.116 0.000 1.063 18 Y CB 1.019 39.516 38.460 0.062 0.000 1.294 18 Y HN 0.262 nan 8.280 nan 0.000 0.466 19 K N 2.541 122.946 120.400 0.009 0.000 2.265 19 K HA 0.214 4.534 4.320 -0.001 0.000 0.267 19 K C -0.818 175.760 176.600 -0.037 0.000 0.994 19 K CA -0.760 55.397 56.287 -0.216 0.000 0.860 19 K CB 1.307 33.642 32.500 -0.276 0.000 1.099 19 K HN 0.858 nan 8.250 nan 0.000 0.448 20 D N 1.054 121.367 120.400 -0.144 0.000 2.174 20 D HA -0.156 4.483 4.640 -0.001 0.000 0.245 20 D C 1.074 177.373 176.300 -0.001 0.000 1.301 20 D CA 0.291 54.310 54.000 0.033 0.000 0.959 20 D CB 0.065 40.893 40.800 0.047 0.000 1.231 20 D HN 0.465 nan 8.370 nan 0.000 0.535 21 T N -2.744 111.816 114.554 0.011 0.000 3.113 21 T HA -0.010 4.340 4.350 -0.001 0.000 0.256 21 T C 1.072 175.702 174.700 -0.115 0.000 1.131 21 T CA 0.742 62.824 62.100 -0.030 0.000 1.074 21 T CB -0.307 68.566 68.868 0.008 0.000 0.944 21 T HN 0.387 nan 8.240 nan 0.000 0.516 22 E N -0.537 119.527 120.200 -0.227 0.000 2.481 22 E HA 0.409 4.758 4.350 -0.001 0.000 0.198 22 E C 1.384 177.586 176.600 -0.663 0.000 1.027 22 E CA 0.555 56.714 56.400 -0.400 0.000 0.900 22 E CB 0.232 29.711 29.700 -0.369 0.000 0.993 22 E HN 0.545 nan 8.360 nan 0.000 0.482 23 G N -0.199 108.293 108.800 -0.514 0.000 2.213 23 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.226 23 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.226 23 G C -0.306 174.308 174.900 -0.477 0.000 0.992 23 G CA -0.053 44.775 45.100 -0.453 0.000 0.632 23 G HN 0.180 nan 8.290 nan 0.000 0.511 24 Y N 0.606 120.789 120.300 -0.196 0.000 2.411 24 Y HA 0.552 5.102 4.550 -0.001 0.000 0.333 24 Y C 0.880 176.579 175.900 -0.335 0.000 1.186 24 Y CA -1.294 56.669 58.100 -0.228 0.000 1.381 24 Y CB 0.059 38.458 38.460 -0.101 0.000 1.273 24 Y HN 0.172 nan 8.280 nan 0.000 0.546 25 Y N 1.329 121.672 120.300 0.072 0.000 2.465 25 Y HA 0.303 4.853 4.550 -0.001 0.000 0.331 25 Y C 0.587 176.392 175.900 -0.159 0.000 1.102 25 Y CA 0.234 58.294 58.100 -0.068 0.000 1.358 25 Y CB 0.423 38.868 38.460 -0.024 0.000 1.213 25 Y HN 0.590 nan 8.280 nan 0.000 0.525 26 T N 4.477 118.882 114.554 -0.248 0.000 2.864 26 T HA 0.703 5.053 4.350 -0.001 0.000 0.299 26 T C -1.204 173.319 174.700 -0.295 0.000 1.166 26 T CA -0.707 61.178 62.100 -0.358 0.000 1.007 26 T CB 2.104 70.569 68.868 -0.673 0.000 1.219 26 T HN 0.538 nan 8.240 nan 0.000 0.506 27 I N -0.850 119.727 120.570 0.013 0.000 3.263 27 I HA 0.577 4.747 4.170 -0.001 0.000 0.314 27 I C 0.903 177.188 176.117 0.280 0.000 1.269 27 I CA 0.226 61.646 61.300 0.201 0.000 0.942 27 I CB 1.505 39.599 38.000 0.156 0.000 1.305 27 I HN 0.864 nan 8.210 nan 0.000 0.474 28 G N 3.183 112.124 108.800 0.234 0.000 2.665 28 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.326 28 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.326 28 G C 0.061 175.054 174.900 0.156 0.000 1.231 28 G CA 0.798 45.996 45.100 0.163 0.000 0.992 28 G HN 0.717 nan 8.290 nan 0.000 0.549 29 I N 2.392 123.033 120.570 0.118 0.000 2.523 29 I HA 0.491 4.660 4.170 -0.001 0.000 0.281 29 I C 1.293 177.555 176.117 0.241 0.000 1.126 29 I CA 0.636 61.941 61.300 0.008 0.000 1.187 29 I CB 0.437 38.152 38.000 -0.476 0.000 1.478 29 I HN 1.598 nan 8.210 nan 0.000 0.522 30 G N 2.954 111.946 108.800 0.321 0.000 2.198 30 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 30 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 30 G C 0.143 175.213 174.900 0.285 0.000 1.025 30 G CA 0.070 45.403 45.100 0.388 0.000 0.769 30 G HN 0.748 nan 8.290 nan 0.000 0.507 31 H N 0.115 119.276 119.070 0.151 0.000 2.911 31 H HA 0.527 5.082 4.556 -0.001 0.000 0.273 31 H C 0.959 176.285 175.328 -0.004 0.000 1.157 31 H CA -0.851 55.224 56.048 0.046 0.000 1.402 31 H CB 0.260 30.071 29.762 0.082 0.000 1.463 31 H HN 0.273 nan 8.280 nan 0.000 0.475 32 L N 6.639 127.683 121.223 -0.298 0.000 2.559 32 L HA -0.082 4.258 4.340 -0.001 0.000 0.274 32 L C 0.361 177.087 176.870 -0.240 0.000 1.205 32 L CA 0.345 55.053 54.840 -0.221 0.000 0.907 32 L CB 0.451 42.376 42.059 -0.224 0.000 1.153 32 L HN 0.893 nan 8.230 nan 0.000 0.490 33 L N 3.413 124.601 121.223 -0.059 0.000 2.189 33 L HA 0.129 4.468 4.340 -0.001 0.000 0.199 33 L C 0.912 177.768 176.870 -0.024 0.000 1.074 33 L CA 0.662 55.505 54.840 0.005 0.000 0.783 33 L CB 0.133 42.237 42.059 0.075 0.000 0.955 33 L HN 0.697 nan 8.230 nan 0.000 0.460 34 T N -1.855 112.700 114.554 0.002 0.000 2.786 34 T HA 0.227 4.576 4.350 -0.001 0.000 0.316 34 T C -0.769 173.891 174.700 -0.067 0.000 1.503 34 T CA -0.688 61.392 62.100 -0.033 0.000 1.019 34 T CB 1.490 70.361 68.868 0.005 0.000 1.415 34 T HN 0.007 nan 8.240 nan 0.000 0.496 35 K N 1.433 121.711 120.400 -0.202 0.000 2.437 35 K HA 0.230 4.550 4.320 -0.001 0.000 0.205 35 K C 0.493 177.067 176.600 -0.044 0.000 1.026 35 K CA -0.207 55.821 56.287 -0.432 0.000 1.153 35 K CB 0.568 32.633 32.500 -0.724 0.000 0.863 35 K HN 0.475 nan 8.250 nan 0.000 0.502 36 S N 1.790 117.531 115.700 0.068 0.000 2.480 36 S HA 0.275 4.745 4.470 -0.001 0.000 0.286 36 S C -2.047 172.692 174.600 0.232 0.000 1.180 36 S CA -1.423 56.845 58.200 0.113 0.000 1.075 36 S CB 1.146 64.375 63.200 0.049 0.000 0.996 36 S HN -0.094 nan 8.310 nan 0.000 0.487 37 P HA 0.081 nan 4.420 nan 0.000 0.261 37 P C -0.155 177.281 177.300 0.227 0.000 1.297 37 P CA 0.305 63.544 63.100 0.232 0.000 0.757 37 P CB -0.351 31.431 31.700 0.137 0.000 1.149 38 S N 0.068 115.862 115.700 0.157 0.000 2.456 38 S HA 0.291 4.761 4.470 -0.001 0.000 0.316 38 S C 0.772 175.253 174.600 -0.197 0.000 1.089 38 S CA -0.744 57.468 58.200 0.019 0.000 1.101 38 S CB 0.680 63.874 63.200 -0.010 0.000 0.995 38 S HN -0.077 nan 8.310 nan 0.000 0.468 39 L N 5.633 126.700 121.223 -0.261 0.000 2.201 39 L HA 0.076 4.416 4.340 -0.001 0.000 0.212 39 L C 1.833 178.516 176.870 -0.313 0.000 1.105 39 L CA 1.668 56.207 54.840 -0.501 0.000 0.775 39 L CB -0.343 41.571 42.059 -0.241 0.000 0.913 39 L HN 0.649 nan 8.230 nan 0.000 0.440 40 N N -0.087 118.512 118.700 -0.168 0.000 2.216 40 N HA -0.050 4.690 4.740 -0.001 0.000 0.183 40 N C 1.842 177.284 175.510 -0.113 0.000 1.017 40 N CA 1.295 54.277 53.050 -0.112 0.000 0.861 40 N CB -0.285 38.164 38.487 -0.063 0.000 0.986 40 N HN 0.460 nan 8.380 nan 0.000 0.428 41 A N 0.842 123.594 122.820 -0.113 0.000 2.019 41 A HA 0.023 4.342 4.320 -0.001 0.000 0.219 41 A C 2.265 179.782 177.584 -0.111 0.000 1.164 41 A CA 1.787 53.772 52.037 -0.087 0.000 0.644 41 A CB -0.471 18.494 19.000 -0.059 0.000 0.805 41 A HN 0.320 nan 8.150 nan 0.000 0.449 42 A N -0.174 122.520 122.820 -0.210 0.000 1.930 42 A HA -0.020 4.299 4.320 -0.001 0.000 0.215 42 A C 2.031 179.536 177.584 -0.131 0.000 1.176 42 A CA 1.265 53.176 52.037 -0.209 0.000 0.632 42 A CB -0.269 18.452 19.000 -0.465 0.000 0.819 42 A HN 0.469 nan 8.150 nan 0.000 0.445 43 K N 0.029 120.345 120.400 -0.140 0.000 2.211 43 K HA -0.077 4.242 4.320 -0.001 0.000 0.203 43 K C 2.225 178.797 176.600 -0.046 0.000 1.050 43 K CA 1.166 57.408 56.287 -0.076 0.000 0.945 43 K CB -0.161 32.298 32.500 -0.069 0.000 0.732 43 K HN 0.447 nan 8.250 nan 0.000 0.451 44 S N 1.292 116.961 115.700 -0.051 0.000 2.335 44 S HA -0.129 4.340 4.470 -0.001 0.000 0.217 44 S C 1.834 176.423 174.600 -0.018 0.000 1.032 44 S CA 0.995 59.176 58.200 -0.031 0.000 0.985 44 S CB 0.013 63.193 63.200 -0.033 0.000 0.896 44 S HN 0.175 nan 8.310 nan 0.000 0.445 45 E N 1.017 121.206 120.200 -0.018 0.000 2.070 45 E HA -0.160 4.190 4.350 -0.001 0.000 0.197 45 E C 2.105 178.718 176.600 0.021 0.000 1.004 45 E CA 1.089 57.491 56.400 0.003 0.000 0.805 45 E CB -0.771 28.930 29.700 0.002 0.000 0.744 45 E HN 0.461 nan 8.360 nan 0.000 0.451 46 L N 2.012 123.245 121.223 0.016 0.000 2.012 46 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 46 L C 1.647 178.523 176.870 0.010 0.000 1.073 46 L CA 2.005 56.859 54.840 0.024 0.000 0.748 46 L CB -0.586 41.483 42.059 0.018 0.000 0.891 46 L HN -0.032 nan 8.230 nan 0.000 0.431 47 D N -0.533 119.868 120.400 0.001 0.000 2.144 47 D HA -0.229 4.411 4.640 -0.001 0.000 0.199 47 D C 2.100 178.401 176.300 0.001 0.000 0.984 47 D CA 1.413 55.413 54.000 -0.001 0.000 0.834 47 D CB -0.037 40.761 40.800 -0.005 0.000 0.955 47 D HN 0.455 nan 8.370 nan 0.000 0.465 48 K N 0.959 121.361 120.400 0.003 0.000 2.057 48 K HA -0.077 4.242 4.320 -0.001 0.000 0.206 48 K C 2.063 178.669 176.600 0.009 0.000 1.050 48 K CA 1.210 57.500 56.287 0.005 0.000 0.935 48 K CB -0.004 32.500 32.500 0.006 0.000 0.715 48 K HN -0.014 nan 8.250 nan 0.000 0.439 49 A N 1.272 124.102 122.820 0.017 0.000 1.877 49 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 49 A C 1.975 179.552 177.584 -0.012 0.000 1.186 49 A CA 1.385 53.431 52.037 0.014 0.000 0.620 49 A CB -0.384 18.633 19.000 0.027 0.000 0.822 49 A HN 0.336 nan 8.150 nan 0.000 0.443 50 I N -1.561 119.002 120.570 -0.012 0.000 3.226 50 I HA 0.100 4.270 4.170 -0.001 0.000 0.277 50 I C 1.860 177.974 176.117 -0.005 0.000 1.243 50 I CA 1.326 62.618 61.300 -0.013 0.000 1.459 50 I CB -1.103 36.891 38.000 -0.010 0.000 1.093 50 I HN 0.552 nan 8.210 nan 0.000 0.453 51 G N 2.527 111.326 108.800 -0.002 0.000 2.157 51 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.248 51 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.248 51 G C 0.455 175.355 174.900 -0.001 0.000 0.979 51 G CA 0.451 45.550 45.100 -0.001 0.000 0.650 51 G HN 0.564 nan 8.290 nan 0.000 0.529 52 R N -1.582 118.917 120.500 -0.001 0.000 2.741 52 R HA 0.433 4.772 4.340 -0.001 0.000 0.274 52 R C -1.016 175.284 176.300 -0.000 0.000 1.029 52 R CA -0.586 55.514 56.100 -0.000 0.000 0.880 52 R CB -0.001 30.299 30.300 0.001 0.000 1.264 52 R HN 0.045 nan 8.270 nan 0.000 0.465 53 N N 0.650 119.349 118.700 -0.001 0.000 2.549 53 N HA -0.005 4.735 4.740 -0.001 0.000 0.267 53 N C 0.677 176.188 175.510 0.001 0.000 1.182 53 N CA 0.191 53.240 53.050 -0.001 0.000 1.019 53 N CB 0.783 39.269 38.487 -0.002 0.000 1.380 53 N HN 0.629 nan 8.380 nan 0.000 0.505 54 T N 0.099 114.654 114.554 0.001 0.000 3.113 54 T HA -0.023 4.326 4.350 -0.001 0.000 0.256 54 T C 1.001 175.705 174.700 0.006 0.000 1.131 54 T CA -0.096 62.007 62.100 0.006 0.000 1.074 54 T CB -0.203 68.670 68.868 0.009 0.000 0.944 54 T HN 0.525 nan 8.240 nan 0.000 0.516 55 N N 1.225 119.926 118.700 0.001 0.000 2.686 55 N HA -0.207 4.532 4.740 -0.001 0.000 0.249 55 N C 1.019 176.533 175.510 0.007 0.000 1.082 55 N CA 1.313 54.364 53.050 0.002 0.000 0.725 55 N CB -1.558 36.931 38.487 0.004 0.000 1.009 55 N HN 1.016 nan 8.380 nan 0.000 0.545 56 G N -2.930 105.874 108.800 0.007 0.000 2.155 56 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.257 56 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.257 56 G C -0.094 174.828 174.900 0.037 0.000 0.983 56 G CA 0.440 45.550 45.100 0.018 0.000 0.676 56 G HN 0.723 nan 8.290 nan 0.000 0.528 57 V N 2.091 122.024 119.914 0.032 0.000 2.483 57 V HA 0.701 4.821 4.120 -0.001 0.000 0.297 57 V C 0.545 176.658 176.094 0.032 0.000 1.027 57 V CA -0.477 61.846 62.300 0.038 0.000 0.855 57 V CB 1.698 33.539 31.823 0.031 0.000 0.995 57 V HN 0.619 nan 8.190 nan 0.000 0.424 58 I N 1.986 122.579 120.570 0.039 0.000 3.023 58 I HA 0.852 5.021 4.170 -0.001 0.000 0.312 58 I C 0.387 176.522 176.117 0.030 0.000 1.056 58 I CA -0.505 60.813 61.300 0.031 0.000 1.033 58 I CB 2.496 40.514 38.000 0.031 0.000 1.233 58 I HN 0.640 nan 8.210 nan 0.000 0.462 59 T N -0.193 114.376 114.554 0.024 0.000 2.874 59 T HA 0.262 4.612 4.350 -0.001 0.000 0.281 59 T C 0.812 175.528 174.700 0.028 0.000 0.994 59 T CA -0.367 61.747 62.100 0.023 0.000 1.015 59 T CB 1.730 70.608 68.868 0.017 0.000 1.028 59 T HN 0.913 nan 8.240 nan 0.000 0.523 60 K N 0.545 120.961 120.400 0.025 0.000 2.063 60 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 60 K C 1.602 178.225 176.600 0.038 0.000 1.048 60 K CA 2.037 58.342 56.287 0.030 0.000 0.928 60 K CB -0.420 32.093 32.500 0.022 0.000 0.713 60 K HN 0.657 nan 8.250 nan 0.000 0.442 61 D N 0.681 121.099 120.400 0.030 0.000 2.104 61 D HA -0.170 4.470 4.640 -0.001 0.000 0.194 61 D C 1.749 178.071 176.300 0.037 0.000 0.994 61 D CA 1.379 55.397 54.000 0.031 0.000 0.830 61 D CB -0.136 40.675 40.800 0.019 0.000 0.959 61 D HN 0.450 nan 8.370 nan 0.000 0.452 62 E N 0.578 120.796 120.200 0.030 0.000 2.110 62 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 62 E C 2.093 178.714 176.600 0.035 0.000 0.988 62 E CA 0.858 57.272 56.400 0.024 0.000 0.804 62 E CB -0.006 29.703 29.700 0.014 0.000 0.745 62 E HN 0.192 nan 8.360 nan 0.000 0.458 63 A N 0.986 123.837 122.820 0.052 0.000 1.969 63 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 63 A C 1.883 179.556 177.584 0.149 0.000 1.169 63 A CA 1.288 53.371 52.037 0.077 0.000 0.635 63 A CB -0.246 18.794 19.000 0.068 0.000 0.810 63 A HN 0.135 nan 8.150 nan 0.000 0.445 64 E N -0.597 119.693 120.200 0.150 0.000 2.107 64 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 64 E C 2.025 178.747 176.600 0.204 0.000 0.982 64 E CA 1.285 57.822 56.400 0.228 0.000 0.809 64 E CB -0.035 29.752 29.700 0.145 0.000 0.756 64 E HN 0.589 nan 8.360 nan 0.000 0.459 65 K N 0.941 121.409 120.400 0.113 0.000 2.009 65 K HA -0.152 4.168 4.320 -0.001 0.000 0.210 65 K C 1.911 178.566 176.600 0.092 0.000 1.049 65 K CA 1.181 57.514 56.287 0.076 0.000 0.929 65 K CB -0.196 32.325 32.500 0.036 0.000 0.714 65 K HN 0.047 nan 8.250 nan 0.000 0.440 66 L N -0.143 121.122 121.223 0.069 0.000 2.017 66 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 66 L C 2.387 179.394 176.870 0.228 0.000 1.073 66 L CA 1.202 56.052 54.840 0.017 0.000 0.745 66 L CB -0.595 41.342 42.059 -0.204 0.000 0.894 66 L HN 0.217 nan 8.230 nan 0.000 0.432 67 F N 1.585 121.626 119.950 0.151 0.000 2.095 67 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 67 F C 2.450 178.444 175.800 0.324 0.000 1.104 67 F CA 1.595 59.765 58.000 0.283 0.000 1.232 67 F CB -0.566 38.593 39.000 0.265 0.000 0.987 67 F HN 0.120 nan 8.300 nan 0.000 0.475 68 N N 0.479 119.295 118.700 0.193 0.000 2.104 68 N HA -0.202 4.538 4.740 -0.001 0.000 0.190 68 N C 1.878 177.457 175.510 0.115 0.000 1.024 68 N CA 1.681 54.809 53.050 0.129 0.000 0.853 68 N CB -0.580 37.949 38.487 0.070 0.000 1.008 68 N HN 0.531 nan 8.380 nan 0.000 0.424 69 Q N 0.170 120.039 119.800 0.115 0.000 2.119 69 Q HA -0.096 4.244 4.340 -0.001 0.000 0.201 69 Q C 1.003 177.067 176.000 0.107 0.000 0.972 69 Q CA 1.024 56.883 55.803 0.093 0.000 0.847 69 Q CB 0.045 28.830 28.738 0.078 0.000 0.903 69 Q HN 0.328 nan 8.270 nan 0.000 0.433 70 D N -0.306 120.199 120.400 0.176 0.000 2.149 70 D HA -0.090 4.550 4.640 -0.001 0.000 0.201 70 D C 1.923 178.334 176.300 0.185 0.000 0.972 70 D CA 0.720 54.821 54.000 0.167 0.000 0.835 70 D CB 0.030 40.984 40.800 0.256 0.000 0.966 70 D HN 0.031 nan 8.370 nan 0.000 0.476 71 V N 0.929 120.932 119.914 0.147 0.000 2.358 71 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 71 V C 2.080 178.167 176.094 -0.012 0.000 1.047 71 V CA 1.721 64.007 62.300 -0.023 0.000 1.035 71 V CB -0.428 31.085 31.823 -0.515 0.000 0.658 71 V HN 0.086 nan 8.190 nan 0.000 0.452 72 D N 0.314 120.727 120.400 0.022 0.000 2.104 72 D HA -0.174 4.465 4.640 -0.001 0.000 0.194 72 D C 2.129 178.429 176.300 0.000 0.000 0.994 72 D CA 1.607 55.619 54.000 0.020 0.000 0.830 72 D CB -0.155 40.669 40.800 0.039 0.000 0.959 72 D HN 0.372 nan 8.370 nan 0.000 0.452 73 A N 0.425 123.250 122.820 0.008 0.000 1.902 73 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 73 A C 2.367 179.931 177.584 -0.034 0.000 1.181 73 A CA 2.238 54.266 52.037 -0.016 0.000 0.623 73 A CB -1.130 17.859 19.000 -0.018 0.000 0.818 73 A HN 0.327 nan 8.150 nan 0.000 0.443 74 A N -0.453 122.361 122.820 -0.011 0.000 1.865 74 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 74 A C 2.246 179.791 177.584 -0.065 0.000 1.191 74 A CA 2.028 54.056 52.037 -0.013 0.000 0.623 74 A CB -1.138 17.910 19.000 0.080 0.000 0.826 74 A HN 0.454 nan 8.150 nan 0.000 0.444 75 V N -0.011 119.858 119.914 -0.075 0.000 2.332 75 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 75 V C 2.664 178.656 176.094 -0.169 0.000 1.055 75 V CA 2.377 64.590 62.300 -0.145 0.000 1.038 75 V CB -0.856 30.904 31.823 -0.104 0.000 0.651 75 V HN 0.530 nan 8.190 nan 0.000 0.450 76 R N 0.013 120.452 120.500 -0.102 0.000 2.092 76 R HA -0.049 4.291 4.340 -0.001 0.000 0.231 76 R C 2.496 178.738 176.300 -0.096 0.000 1.119 76 R CA 1.239 57.285 56.100 -0.089 0.000 0.970 76 R CB -0.769 29.499 30.300 -0.054 0.000 0.864 76 R HN 0.592 nan 8.270 nan 0.000 0.440 77 G N 1.411 110.156 108.800 -0.092 0.000 2.446 77 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 77 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 77 G C 1.430 176.264 174.900 -0.110 0.000 1.168 77 G CA 0.690 45.737 45.100 -0.089 0.000 0.771 77 G HN 0.144 nan 8.290 nan 0.000 0.551 78 I N 0.470 120.948 120.570 -0.154 0.000 2.179 78 I HA -0.140 4.030 4.170 -0.001 0.000 0.242 78 I C 2.649 178.650 176.117 -0.193 0.000 1.088 78 I CA 0.815 61.998 61.300 -0.194 0.000 1.357 78 I CB -0.196 37.613 38.000 -0.318 0.000 1.051 78 I HN 0.108 nan 8.210 nan 0.000 0.409 79 L N -0.160 120.929 121.223 -0.225 0.000 2.201 79 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 79 L C 2.418 179.237 176.870 -0.085 0.000 1.105 79 L CA 1.196 55.941 54.840 -0.157 0.000 0.775 79 L CB -0.512 41.455 42.059 -0.154 0.000 0.913 79 L HN 0.145 nan 8.230 nan 0.000 0.440 80 R N -0.536 119.917 120.500 -0.079 0.000 2.297 80 R HA 0.056 4.395 4.340 -0.001 0.000 0.197 80 R C 0.629 176.902 176.300 -0.045 0.000 0.943 80 R CA -0.135 55.934 56.100 -0.053 0.000 1.038 80 R CB 0.031 30.302 30.300 -0.049 0.000 0.957 80 R HN 0.232 nan 8.270 nan 0.000 0.484 81 N N 0.491 119.159 118.700 -0.053 0.000 2.434 81 N HA 0.082 4.822 4.740 -0.001 0.000 0.272 81 N C 0.377 175.871 175.510 -0.026 0.000 1.040 81 N CA 0.076 53.101 53.050 -0.041 0.000 0.956 81 N CB 1.754 40.210 38.487 -0.051 0.000 1.108 81 N HN 0.021 nan 8.380 nan 0.000 0.481 82 A N 4.303 127.113 122.820 -0.017 0.000 2.019 82 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 82 A C 2.009 179.593 177.584 0.000 0.000 1.164 82 A CA 1.377 53.410 52.037 -0.007 0.000 0.644 82 A CB -0.019 18.977 19.000 -0.006 0.000 0.805 82 A HN 0.729 nan 8.150 nan 0.000 0.449 83 K N -0.611 119.788 120.400 -0.003 0.000 2.098 83 K HA 0.238 4.558 4.320 -0.001 0.000 0.203 83 K C 1.767 178.374 176.600 0.012 0.000 1.051 83 K CA 0.695 56.985 56.287 0.005 0.000 0.957 83 K CB -0.172 32.330 32.500 0.002 0.000 0.738 83 K HN 0.445 nan 8.250 nan 0.000 0.447 84 L N 0.614 121.837 121.223 0.001 0.000 2.095 84 L HA -0.076 4.264 4.340 -0.001 0.000 0.204 84 L C 2.390 179.288 176.870 0.047 0.000 1.080 84 L CA 1.047 55.895 54.840 0.013 0.000 0.759 84 L CB -0.408 41.635 42.059 -0.026 0.000 0.914 84 L HN 0.155 nan 8.230 nan 0.000 0.439 85 K N 0.823 121.236 120.400 0.022 0.000 2.020 85 K HA -0.189 4.130 4.320 -0.001 0.000 0.212 85 K C -0.580 176.079 176.600 0.099 0.000 1.050 85 K CA 1.958 58.272 56.287 0.045 0.000 0.929 85 K CB -0.868 31.637 32.500 0.009 0.000 0.714 85 K HN 0.163 nan 8.250 nan 0.000 0.443 86 P HA -0.101 nan 4.420 nan 0.000 0.218 86 P C 1.430 178.777 177.300 0.079 0.000 1.149 86 P CA 0.924 64.063 63.100 0.065 0.000 0.817 86 P CB -0.001 31.722 31.700 0.039 0.000 0.785 87 V N -0.973 118.994 119.914 0.088 0.000 2.261 87 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 87 V C 2.442 178.606 176.094 0.116 0.000 1.047 87 V CA 1.746 64.101 62.300 0.091 0.000 1.015 87 V CB -1.554 30.324 31.823 0.091 0.000 0.642 87 V HN -0.018 nan 8.190 nan 0.000 0.446 88 Y N 1.547 121.860 120.300 0.021 0.000 2.081 88 Y HA -0.315 4.234 4.550 -0.002 0.000 0.280 88 Y C 2.497 178.412 175.900 0.024 0.000 1.163 88 Y CA 2.306 60.417 58.100 0.019 0.000 1.135 88 Y CB -0.401 38.062 38.460 0.006 0.000 0.970 88 Y HN 0.313 nan 8.280 nan 0.000 0.498 89 D N -0.821 119.685 120.400 0.176 0.000 2.149 89 D HA -0.178 4.461 4.640 -0.001 0.000 0.198 89 D C 2.368 178.677 176.300 0.016 0.000 0.990 89 D CA 1.699 55.753 54.000 0.091 0.000 0.839 89 D CB -0.606 40.255 40.800 0.101 0.000 0.948 89 D HN 0.479 nan 8.370 nan 0.000 0.460 90 S N -0.564 115.152 115.700 0.025 0.000 2.515 90 S HA -0.018 4.452 4.470 -0.001 0.000 0.231 90 S C 0.968 175.576 174.600 0.013 0.000 0.987 90 S CA 0.077 58.289 58.200 0.019 0.000 0.936 90 S CB -0.207 63.009 63.200 0.026 0.000 0.766 90 S HN 0.102 nan 8.310 nan 0.000 0.528 91 L N 2.055 123.253 121.223 -0.042 0.000 2.331 91 L HA 0.476 4.815 4.340 -0.001 0.000 0.268 91 L C 0.301 177.107 176.870 -0.107 0.000 1.015 91 L CA -1.201 53.616 54.840 -0.039 0.000 0.807 91 L CB 0.703 42.726 42.059 -0.061 0.000 1.293 91 L HN 0.271 nan 8.230 nan 0.000 0.451 92 D N 0.528 120.879 120.400 -0.082 0.000 2.358 92 D HA 0.089 4.728 4.640 -0.001 0.000 0.244 92 D C 0.755 176.957 176.300 -0.164 0.000 1.163 92 D CA -0.100 53.836 54.000 -0.106 0.000 0.945 92 D CB 1.709 42.453 40.800 -0.093 0.000 1.152 92 D HN 0.593 nan 8.370 nan 0.000 0.451 93 A N 1.448 124.194 122.820 -0.123 0.000 1.940 93 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 93 A C 2.285 179.785 177.584 -0.140 0.000 1.176 93 A CA 1.514 53.492 52.037 -0.099 0.000 0.631 93 A CB -0.754 18.238 19.000 -0.013 0.000 0.814 93 A HN 0.467 nan 8.150 nan 0.000 0.446 94 V N -0.184 119.584 119.914 -0.243 0.000 2.255 94 V HA -0.226 3.894 4.120 -0.001 0.000 0.243 94 V C 2.530 178.358 176.094 -0.443 0.000 1.038 94 V CA 2.034 64.038 62.300 -0.493 0.000 1.008 94 V CB -0.819 30.553 31.823 -0.751 0.000 0.645 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.159 120.120 120.500 -0.368 0.000 2.170 95 R HA -0.182 4.158 4.340 -0.001 0.000 0.242 95 R C 2.451 178.634 176.300 -0.195 0.000 1.145 95 R CA 1.434 57.358 56.100 -0.292 0.000 0.984 95 R CB -0.382 29.741 30.300 -0.294 0.000 0.869 95 R HN 0.503 nan 8.270 nan 0.000 0.455 96 R N 0.073 120.439 120.500 -0.223 0.000 2.092 96 R HA -0.055 4.284 4.340 -0.001 0.000 0.231 96 R C 2.302 178.585 176.300 -0.028 0.000 1.119 96 R CA 1.233 57.194 56.100 -0.231 0.000 0.970 96 R CB -0.256 29.749 30.300 -0.493 0.000 0.864 96 R HN 0.198 nan 8.270 nan 0.000 0.440 97 A N 1.140 123.929 122.820 -0.051 0.000 1.930 97 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 97 A C 2.323 179.920 177.584 0.021 0.000 1.175 97 A CA 1.555 53.612 52.037 0.033 0.000 0.627 97 A CB -0.464 18.605 19.000 0.116 0.000 0.815 97 A HN 0.383 nan 8.150 nan 0.000 0.443 98 A N -0.628 122.170 122.820 -0.037 0.000 1.898 98 A HA 0.012 4.332 4.320 -0.001 0.000 0.216 98 A C 2.083 179.702 177.584 0.058 0.000 1.181 98 A CA 1.617 53.668 52.037 0.022 0.000 0.620 98 A CB -0.538 18.456 19.000 -0.010 0.000 0.819 98 A HN 0.527 nan 8.150 nan 0.000 0.442 99 L N 0.149 121.403 121.223 0.052 0.000 2.046 99 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 99 L C 2.255 179.165 176.870 0.066 0.000 1.077 99 L CA 1.658 56.537 54.840 0.065 0.000 0.747 99 L CB -0.438 41.701 42.059 0.133 0.000 0.896 99 L HN 0.451 nan 8.230 nan 0.000 0.432 100 I N -0.533 120.101 120.570 0.106 0.000 2.286 100 I HA -0.312 3.858 4.170 -0.001 0.000 0.248 100 I C 2.359 178.522 176.117 0.077 0.000 1.115 100 I CA 1.341 62.689 61.300 0.080 0.000 1.392 100 I CB -0.635 37.408 38.000 0.072 0.000 1.065 100 I HN 0.441 nan 8.210 nan 0.000 0.418 101 N N 1.497 120.239 118.700 0.069 0.000 2.069 101 N HA -0.203 4.537 4.740 -0.001 0.000 0.191 101 N C 1.962 177.556 175.510 0.139 0.000 1.031 101 N CA 1.811 54.917 53.050 0.094 0.000 0.852 101 N CB -0.098 38.463 38.487 0.124 0.000 1.018 101 N HN 0.289 nan 8.380 nan 0.000 0.423 102 M N -0.100 119.529 119.600 0.048 0.000 2.117 102 M HA -0.119 4.361 4.480 -0.001 0.000 0.262 102 M C 2.194 178.416 176.300 -0.130 0.000 1.065 102 M CA 1.009 56.234 55.300 -0.126 0.000 1.114 102 M CB -0.044 32.377 32.600 -0.298 0.000 1.361 102 M HN -0.055 nan 8.290 nan 0.000 0.408 103 V N -0.374 119.504 119.914 -0.059 0.000 2.427 103 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 103 V C 2.065 178.170 176.094 0.018 0.000 1.051 103 V CA 1.647 63.911 62.300 -0.059 0.000 1.048 103 V CB -0.717 31.072 31.823 -0.055 0.000 0.666 103 V HN 0.389 nan 8.190 nan 0.000 0.456 104 F N 0.784 120.707 119.950 -0.046 0.000 2.134 104 F HA -0.221 4.306 4.527 -0.001 0.000 0.299 104 F C 2.546 178.355 175.800 0.014 0.000 1.097 104 F CA 2.378 60.377 58.000 -0.001 0.000 1.264 104 F CB -0.175 38.851 39.000 0.043 0.000 1.001 104 F HN 0.131 nan 8.300 nan 0.000 0.479 105 Q N 0.072 120.067 119.800 0.324 0.000 2.096 105 Q HA -0.155 4.184 4.340 -0.001 0.000 0.197 105 Q C 2.023 178.055 176.000 0.054 0.000 0.964 105 Q CA 1.858 57.805 55.803 0.240 0.000 0.838 105 Q CB -0.092 28.824 28.738 0.297 0.000 0.906 105 Q HN 0.639 nan 8.270 nan 0.000 0.444 106 M N -2.424 117.143 119.600 -0.054 0.000 2.337 106 M HA 0.390 4.870 4.480 -0.001 0.000 0.256 106 M C 0.451 176.673 176.300 -0.130 0.000 1.075 106 M CA 0.628 55.860 55.300 -0.115 0.000 1.024 106 M CB 1.244 33.733 32.600 -0.185 0.000 1.429 106 M HN 0.090 nan 8.290 nan 0.000 0.497 107 G N 2.406 111.128 108.800 -0.130 0.000 2.712 107 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.686 107 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.686 107 G C -0.026 174.790 174.900 -0.140 0.000 1.321 107 G CA 0.073 45.096 45.100 -0.128 0.000 0.813 107 G HN 0.657 nan 8.290 nan 0.000 0.599 108 E N -0.284 119.845 120.200 -0.118 0.000 2.077 108 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 108 E C 2.262 178.794 176.600 -0.112 0.000 0.989 108 E CA 2.073 58.405 56.400 -0.113 0.000 0.800 108 E CB -0.301 29.344 29.700 -0.090 0.000 0.746 108 E HN 0.566 nan 8.360 nan 0.000 0.452 109 T N 0.095 114.593 114.554 -0.093 0.000 2.746 109 T HA -0.084 4.265 4.350 -0.001 0.000 0.267 109 T C 1.630 176.279 174.700 -0.084 0.000 1.039 109 T CA 1.334 63.390 62.100 -0.073 0.000 1.142 109 T CB -0.594 68.244 68.868 -0.050 0.000 0.866 109 T HN 0.474 nan 8.240 nan 0.000 0.444 110 G N 0.923 109.654 108.800 -0.115 0.000 2.433 110 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.216 110 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.216 110 G C 1.691 176.395 174.900 -0.327 0.000 1.186 110 G CA 1.034 46.047 45.100 -0.145 0.000 0.779 110 G HN 0.444 nan 8.290 nan 0.000 0.543 111 V N 1.688 121.331 119.914 -0.452 0.000 2.407 111 V HA -0.106 4.013 4.120 -0.001 0.000 0.248 111 V C 3.318 179.204 176.094 -0.345 0.000 1.055 111 V CA 1.848 63.752 62.300 -0.660 0.000 1.049 111 V CB -0.909 30.637 31.823 -0.462 0.000 0.662 111 V HN 0.473 nan 8.190 nan 0.000 0.455 112 A N 0.732 123.446 122.820 -0.177 0.000 2.024 112 A HA -0.099 4.221 4.320 -0.001 0.000 0.220 112 A C 2.321 179.904 177.584 -0.002 0.000 1.164 112 A CA 1.763 53.758 52.037 -0.071 0.000 0.643 112 A CB -0.982 17.986 19.000 -0.054 0.000 0.806 112 A HN 0.558 nan 8.150 nan 0.000 0.451 113 G N -1.623 107.186 108.800 0.016 0.000 2.534 113 G HA2 0.044 4.003 3.960 -0.001 0.000 0.217 113 G HA3 0.044 4.003 3.960 -0.001 0.000 0.217 113 G C 0.401 175.476 174.900 0.290 0.000 1.128 113 G CA 0.006 45.184 45.100 0.131 0.000 0.784 113 G HN 0.350 nan 8.290 nan 0.000 0.542 114 F N 2.765 122.705 119.950 -0.017 0.000 2.651 114 F HA 0.200 4.726 4.527 -0.002 0.000 0.369 114 F C 1.969 177.770 175.800 0.001 0.000 1.187 114 F CA -0.819 57.177 58.000 -0.007 0.000 1.335 114 F CB -1.226 37.764 39.000 -0.016 0.000 1.707 114 F HN -0.063 nan 8.300 nan 0.000 0.637 115 T N -0.015 114.637 114.554 0.164 0.000 2.624 115 T HA -0.304 4.045 4.350 -0.001 0.000 0.266 115 T C 1.958 176.699 174.700 0.069 0.000 1.050 115 T CA 2.082 64.236 62.100 0.090 0.000 1.163 115 T CB -0.042 68.860 68.868 0.057 0.000 0.861 115 T HN 0.363 nan 8.240 nan 0.000 0.443 116 N N 1.087 119.818 118.700 0.052 0.000 2.216 116 N HA -0.031 4.709 4.740 -0.001 0.000 0.183 116 N C 2.181 177.718 175.510 0.045 0.000 1.017 116 N CA 1.430 54.497 53.050 0.029 0.000 0.861 116 N CB -0.434 38.053 38.487 0.000 0.000 0.986 116 N HN 0.537 nan 8.380 nan 0.000 0.428 117 S N 0.885 116.634 115.700 0.081 0.000 2.436 117 S HA 0.126 4.595 4.470 -0.001 0.000 0.228 117 S C 2.115 176.786 174.600 0.118 0.000 1.014 117 S CA 0.233 58.498 58.200 0.110 0.000 0.950 117 S CB -0.362 62.935 63.200 0.161 0.000 0.784 117 S HN 0.168 nan 8.310 nan 0.000 0.504 118 L N 1.068 122.362 121.223 0.118 0.000 2.156 118 L HA 0.057 4.397 4.340 -0.001 0.000 0.208 118 L C 2.974 179.878 176.870 0.057 0.000 1.095 118 L CA 1.176 56.071 54.840 0.091 0.000 0.770 118 L CB -0.412 41.695 42.059 0.079 0.000 0.914 118 L HN 0.298 nan 8.230 nan 0.000 0.439 119 R N 0.533 121.057 120.500 0.041 0.000 2.073 119 R HA -0.088 4.252 4.340 -0.001 0.000 0.229 119 R C 2.322 178.615 176.300 -0.012 0.000 1.120 119 R CA 1.129 57.236 56.100 0.011 0.000 0.967 119 R CB -0.098 30.206 30.300 0.007 0.000 0.862 119 R HN 0.246 nan 8.270 nan 0.000 0.436 120 M N 0.512 120.112 119.600 -0.001 0.000 2.159 120 M HA -0.173 4.307 4.480 -0.001 0.000 0.263 120 M C 2.052 178.316 176.300 -0.060 0.000 1.063 120 M CA 1.058 56.339 55.300 -0.031 0.000 1.110 120 M CB -0.222 32.377 32.600 -0.001 0.000 1.374 120 M HN 0.154 nan 8.290 nan 0.000 0.411 121 L N 0.520 121.757 121.223 0.022 0.000 1.961 121 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 121 L C 2.488 179.341 176.870 -0.029 0.000 1.072 121 L CA 2.007 56.895 54.840 0.081 0.000 0.749 121 L CB -1.072 41.072 42.059 0.141 0.000 0.889 121 L HN 0.337 nan 8.230 nan 0.000 0.432 122 Q N -0.875 118.917 119.800 -0.013 0.000 2.112 122 Q HA -0.259 4.081 4.340 -0.001 0.000 0.206 122 Q C 1.836 177.767 176.000 -0.116 0.000 0.987 122 Q CA 1.903 57.685 55.803 -0.035 0.000 0.858 122 Q CB -0.042 28.691 28.738 -0.010 0.000 0.905 122 Q HN 0.645 nan 8.270 nan 0.000 0.420 123 Q N -0.029 119.682 119.800 -0.148 0.000 2.466 123 Q HA -0.007 4.332 4.340 -0.001 0.000 0.210 123 Q C -0.267 175.521 176.000 -0.354 0.000 0.961 123 Q CA 0.187 55.875 55.803 -0.192 0.000 0.953 123 Q CB 0.310 28.962 28.738 -0.144 0.000 1.011 123 Q HN 0.169 nan 8.270 nan 0.000 0.516 124 K N 0.463 120.509 120.400 -0.590 0.000 3.069 124 K HA -0.193 4.127 4.320 -0.001 0.000 0.267 124 K C -0.573 175.400 176.600 -1.045 0.000 1.082 124 K CA 0.719 56.270 56.287 -1.226 0.000 0.782 124 K CB -1.393 30.572 32.500 -0.892 0.000 1.230 124 K HN 0.398 nan 8.250 nan 0.000 0.488 125 R N 0.279 120.438 120.500 -0.567 0.000 4.071 125 R HA 0.079 4.419 4.340 -0.001 0.000 0.220 125 R C 0.937 177.159 176.300 -0.131 0.000 1.614 125 R CA -0.265 55.652 56.100 -0.305 0.000 1.505 125 R CB -0.337 29.868 30.300 -0.157 0.000 1.384 125 R HN 0.280 nan 8.270 nan 0.000 0.758 126 W N 0.731 122.030 121.300 -0.001 0.000 2.290 126 W HA -0.272 4.388 4.660 0.001 0.000 0.323 126 W C 1.245 177.766 176.519 0.004 0.000 1.260 126 W CA 0.709 58.055 57.345 0.001 0.000 1.266 126 W CB -0.178 29.280 29.460 -0.004 0.000 1.149 126 W HN 0.335 nan 8.180 nan 0.000 0.482 127 D N 0.031 120.553 120.400 0.204 0.000 2.117 127 D HA -0.142 4.497 4.640 -0.001 0.000 0.198 127 D C 1.813 178.159 176.300 0.076 0.000 0.982 127 D CA 1.621 55.693 54.000 0.119 0.000 0.828 127 D CB -0.736 40.113 40.800 0.081 0.000 0.967 127 D HN 0.341 nan 8.370 nan 0.000 0.464 128 E N 0.341 120.573 120.200 0.053 0.000 2.106 128 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 128 E C 2.043 178.669 176.600 0.043 0.000 0.984 128 E CA 0.493 56.909 56.400 0.027 0.000 0.806 128 E CB -0.173 29.527 29.700 0.001 0.000 0.750 128 E HN 0.210 nan 8.360 nan 0.000 0.458 129 M N 1.199 120.847 119.600 0.080 0.000 2.159 129 M HA -0.117 4.362 4.480 -0.001 0.000 0.263 129 M C 2.255 178.620 176.300 0.109 0.000 1.063 129 M CA 1.796 57.160 55.300 0.106 0.000 1.110 129 M CB -0.287 32.417 32.600 0.173 0.000 1.374 129 M HN 0.135 nan 8.290 nan 0.000 0.411 130 A N -0.161 122.726 122.820 0.111 0.000 1.933 130 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 130 A C 2.150 179.739 177.584 0.008 0.000 1.175 130 A CA 1.767 53.852 52.037 0.080 0.000 0.628 130 A CB -1.033 18.013 19.000 0.077 0.000 0.814 130 A HN 0.416 nan 8.150 nan 0.000 0.444 131 V N 1.066 120.978 119.914 -0.003 0.000 2.427 131 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 131 V C 2.498 178.553 176.094 -0.065 0.000 1.051 131 V CA 2.041 64.312 62.300 -0.049 0.000 1.048 131 V CB -0.807 30.997 31.823 -0.032 0.000 0.666 131 V HN 0.763 nan 8.190 nan 0.000 0.456 132 N N 0.308 118.991 118.700 -0.029 0.000 2.171 132 N HA -0.092 4.647 4.740 -0.001 0.000 0.184 132 N C 1.851 177.333 175.510 -0.047 0.000 1.021 132 N CA 1.278 54.304 53.050 -0.040 0.000 0.854 132 N CB -0.042 38.435 38.487 -0.017 0.000 0.994 132 N HN 0.425 nan 8.380 nan 0.000 0.426 133 L N 0.790 122.030 121.223 0.029 0.000 2.275 133 L HA -0.047 4.292 4.340 -0.001 0.000 0.215 133 L C 2.449 179.368 176.870 0.083 0.000 1.119 133 L CA 0.813 55.734 54.840 0.135 0.000 0.790 133 L CB -0.321 41.957 42.059 0.365 0.000 0.919 133 L HN 0.176 nan 8.230 nan 0.000 0.443 134 A N -0.450 122.279 122.820 -0.152 0.000 2.119 134 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 134 A C 1.416 178.791 177.584 -0.348 0.000 1.153 134 A CA 0.751 52.450 52.037 -0.564 0.000 0.692 134 A CB -0.189 18.301 19.000 -0.851 0.000 0.799 134 A HN 0.241 nan 8.150 nan 0.000 0.458 135 K N 1.752 122.054 120.400 -0.163 0.000 2.751 135 K HA 0.217 4.537 4.320 -0.001 0.000 0.252 135 K C -0.619 175.952 176.600 -0.049 0.000 1.277 135 K CA 0.223 56.455 56.287 -0.092 0.000 1.226 135 K CB -0.196 32.252 32.500 -0.088 0.000 1.658 135 K HN 0.535 nan 8.250 nan 0.000 0.303 136 S N -1.415 114.309 115.700 0.040 0.000 2.570 136 S HA 0.282 4.751 4.470 -0.001 0.000 0.270 136 S C 0.595 175.310 174.600 0.192 0.000 1.149 136 S CA -1.152 57.101 58.200 0.089 0.000 0.837 136 S CB 2.075 65.342 63.200 0.112 0.000 1.124 136 S HN 0.450 nan 8.310 nan 0.000 0.465 137 R N -0.011 120.600 120.500 0.185 0.000 2.096 137 R HA -0.164 4.176 4.340 -0.001 0.000 0.240 137 R C 1.938 178.405 176.300 0.279 0.000 1.139 137 R CA 2.414 58.633 56.100 0.198 0.000 0.952 137 R CB -0.632 29.780 30.300 0.187 0.000 0.854 137 R HN 0.785 nan 8.270 nan 0.000 0.436 138 W N 0.594 121.999 121.300 0.173 0.000 2.302 138 W HA -0.335 4.326 4.660 0.000 0.000 0.320 138 W C 1.958 178.587 176.519 0.183 0.000 1.241 138 W CA 2.108 59.571 57.345 0.196 0.000 1.264 138 W CB -1.100 28.533 29.460 0.290 0.000 1.154 138 W HN 0.263 nan 8.180 nan 0.000 0.483 139 Y N 1.422 121.695 120.300 -0.045 0.000 2.224 139 Y HA -0.230 4.320 4.550 -0.001 0.000 0.289 139 Y C 2.202 178.005 175.900 -0.162 0.000 1.146 139 Y CA 2.708 60.624 58.100 -0.306 0.000 1.182 139 Y CB -0.928 37.434 38.460 -0.164 0.000 0.983 139 Y HN 0.062 nan 8.280 nan 0.000 0.524 140 N N -0.705 118.048 118.700 0.088 0.000 2.244 140 N HA -0.171 4.568 4.740 -0.001 0.000 0.183 140 N C 1.675 177.150 175.510 -0.058 0.000 1.016 140 N CA 1.287 54.348 53.050 0.018 0.000 0.866 140 N CB -0.041 38.498 38.487 0.086 0.000 0.980 140 N HN 0.375 nan 8.380 nan 0.000 0.430 141 Q N -0.434 119.352 119.800 -0.023 0.000 2.096 141 Q HA 0.026 4.366 4.340 -0.001 0.000 0.197 141 Q C 0.586 176.534 176.000 -0.087 0.000 0.964 141 Q CA 1.146 56.933 55.803 -0.026 0.000 0.838 141 Q CB -0.012 28.753 28.738 0.046 0.000 0.906 141 Q HN 0.428 nan 8.270 nan 0.000 0.444 142 T N -1.825 112.630 114.554 -0.164 0.000 3.504 142 T HA 0.285 4.635 4.350 -0.001 0.000 0.286 142 T C -2.323 172.145 174.700 -0.386 0.000 1.530 142 T CA -1.571 60.408 62.100 -0.202 0.000 1.652 142 T CB 1.168 69.981 68.868 -0.092 0.000 0.895 142 T HN -0.115 nan 8.240 nan 0.000 0.674 143 P HA -0.110 nan 4.420 nan 0.000 0.215 143 P C 1.264 178.253 177.300 -0.519 0.000 1.153 143 P CA 1.166 63.836 63.100 -0.716 0.000 0.853 143 P CB 0.180 31.488 31.700 -0.653 0.000 0.788 144 N N -0.671 117.840 118.700 -0.314 0.000 2.216 144 N HA -0.110 4.629 4.740 -0.001 0.000 0.183 144 N C 1.958 177.350 175.510 -0.197 0.000 1.017 144 N CA 0.704 53.621 53.050 -0.222 0.000 0.861 144 N CB -0.663 37.730 38.487 -0.157 0.000 0.986 144 N HN 0.111 nan 8.380 nan 0.000 0.428 145 R N 1.174 121.565 120.500 -0.181 0.000 2.062 145 R HA 0.057 4.397 4.340 -0.001 0.000 0.229 145 R C 1.850 178.074 176.300 -0.128 0.000 1.128 145 R CA 1.173 57.218 56.100 -0.092 0.000 0.960 145 R CB -0.366 29.936 30.300 0.002 0.000 0.855 145 R HN 0.129 nan 8.270 nan 0.000 0.432 146 A N 1.734 124.317 122.820 -0.395 0.000 1.873 146 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 146 A C 2.173 179.628 177.584 -0.215 0.000 1.193 146 A CA 1.991 53.615 52.037 -0.687 0.000 0.629 146 A CB -0.490 17.805 19.000 -1.176 0.000 0.826 146 A HN 0.380 nan 8.150 nan 0.000 0.447 147 K N -0.680 119.645 120.400 -0.125 0.000 2.074 147 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 147 K C 2.333 178.939 176.600 0.009 0.000 1.048 147 K CA 1.786 58.086 56.287 0.022 0.000 0.926 147 K CB -0.207 32.289 32.500 -0.005 0.000 0.713 147 K HN 0.470 nan 8.250 nan 0.000 0.444 148 R N 0.213 120.684 120.500 -0.048 0.000 2.066 148 R HA -0.082 4.258 4.340 -0.001 0.000 0.232 148 R C 2.335 178.736 176.300 0.169 0.000 1.131 148 R CA 1.361 57.422 56.100 -0.066 0.000 0.955 148 R CB -0.565 29.496 30.300 -0.398 0.000 0.851 148 R HN 0.018 nan 8.270 nan 0.000 0.432 149 V N 1.706 121.776 119.914 0.259 0.000 2.343 149 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 149 V C 2.315 178.581 176.094 0.287 0.000 1.051 149 V CA 1.671 64.189 62.300 0.363 0.000 1.036 149 V CB -0.416 31.720 31.823 0.521 0.000 0.654 149 V HN 0.258 nan 8.190 nan 0.000 0.451 150 I N 0.022 120.756 120.570 0.273 0.000 2.361 150 I HA -0.221 3.949 4.170 -0.001 0.000 0.251 150 I C 2.465 178.655 176.117 0.122 0.000 1.133 150 I CA 1.695 63.133 61.300 0.230 0.000 1.413 150 I CB -0.540 37.581 38.000 0.203 0.000 1.073 150 I HN 0.318 nan 8.210 nan 0.000 0.424 151 T N -0.199 114.410 114.554 0.091 0.000 2.857 151 T HA -0.121 4.229 4.350 -0.001 0.000 0.266 151 T C 1.914 176.609 174.700 -0.009 0.000 1.048 151 T CA 1.836 63.958 62.100 0.037 0.000 1.139 151 T CB -0.256 68.632 68.868 0.035 0.000 0.874 151 T HN 0.364 nan 8.240 nan 0.000 0.455 152 T N 2.169 116.743 114.554 0.032 0.000 2.708 152 T HA -0.018 4.331 4.350 -0.001 0.000 0.266 152 T C 2.433 177.024 174.700 -0.183 0.000 1.037 152 T CA 1.151 63.205 62.100 -0.077 0.000 1.146 152 T CB -0.562 68.299 68.868 -0.012 0.000 0.865 152 T HN 0.412 nan 8.240 nan 0.000 0.435 153 A N 1.716 124.487 122.820 -0.081 0.000 1.877 153 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 153 A C 2.336 179.768 177.584 -0.253 0.000 1.186 153 A CA 1.706 53.672 52.037 -0.117 0.000 0.620 153 A CB -0.618 18.415 19.000 0.056 0.000 0.822 153 A HN 0.386 nan 8.150 nan 0.000 0.443 154 R N -0.640 119.778 120.500 -0.137 0.000 2.070 154 R HA -0.147 4.193 4.340 -0.001 0.000 0.233 154 R C 2.367 178.431 176.300 -0.394 0.000 1.137 154 R CA 2.308 58.325 56.100 -0.138 0.000 0.945 154 R CB -0.414 29.889 30.300 0.005 0.000 0.845 154 R HN 0.675 nan 8.270 nan 0.000 0.430 155 T N -4.178 110.180 114.554 -0.326 0.000 3.051 155 T HA 0.169 4.519 4.350 -0.001 0.000 0.255 155 T C 1.328 175.777 174.700 -0.418 0.000 1.085 155 T CA 0.755 62.661 62.100 -0.325 0.000 1.109 155 T CB 0.527 69.294 68.868 -0.167 0.000 0.921 155 T HN 0.458 nan 8.240 nan 0.000 0.488 156 G N 1.552 110.065 108.800 -0.478 0.000 2.148 156 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.254 156 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.254 156 G C 0.276 174.937 174.900 -0.399 0.000 0.981 156 G CA 0.834 45.651 45.100 -0.471 0.000 0.670 156 G HN 1.274 nan 8.290 nan 0.000 0.528 157 T N -3.913 110.439 114.554 -0.336 0.000 2.942 157 T HA 0.587 4.937 4.350 -0.001 0.000 0.289 157 T C 0.367 174.919 174.700 -0.246 0.000 1.044 157 T CA -0.504 61.447 62.100 -0.249 0.000 1.023 157 T CB 1.536 70.351 68.868 -0.088 0.000 1.123 157 T HN 0.331 nan 8.240 nan 0.000 0.512 158 W N 0.547 121.860 121.300 0.022 0.000 3.305 158 W HA 0.254 4.914 4.660 -0.000 0.000 0.392 158 W C 0.881 177.473 176.519 0.123 0.000 1.121 158 W CA -0.667 56.724 57.345 0.078 0.000 1.909 158 W CB 0.069 29.553 29.460 0.040 0.000 1.065 158 W HN 0.759 nan 8.180 nan 0.000 0.714 159 D N 1.287 121.829 120.400 0.236 0.000 2.177 159 D HA -0.293 4.347 4.640 -0.001 0.000 0.189 159 D C 2.292 178.682 176.300 0.149 0.000 1.002 159 D CA 2.297 56.391 54.000 0.157 0.000 0.845 159 D CB -0.939 39.907 40.800 0.077 0.000 0.960 159 D HN 0.141 nan 8.370 nan 0.000 0.447 160 A N -0.317 122.575 122.820 0.119 0.000 2.104 160 A HA -0.241 4.078 4.320 -0.001 0.000 0.223 160 A C 1.688 179.209 177.584 -0.104 0.000 1.164 160 A CA 1.488 53.519 52.037 -0.010 0.000 0.659 160 A CB -0.936 18.026 19.000 -0.065 0.000 0.808 160 A HN 0.386 nan 8.150 nan 0.000 0.465 161 Y N -0.809 119.566 120.300 0.125 0.000 2.458 161 Y HA 0.244 4.793 4.550 -0.001 0.000 0.256 161 Y C 1.024 176.960 175.900 0.061 0.000 1.159 161 Y CA 0.093 58.255 58.100 0.104 0.000 1.261 161 Y CB 0.270 38.822 38.460 0.153 0.000 1.119 161 Y HN 0.196 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.502 120.400 0.171 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.350 56.287 0.106 0.000 0.838 162 K CB 0.000 32.565 32.500 0.109 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543