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 173l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLEIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLEM LQQKRWDEAA VNLAESRWYN QTPNRAERVI DATA SEQUENCE TTFRTGTWDA 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 0.000 175.726 176.300 -0.956 0.000 1.140 1 M CA 0.000 54.838 55.300 -0.771 0.000 0.988 1 M CB 0.000 31.923 32.600 -1.129 0.000 1.302 2 N N 3.237 121.479 118.700 -0.763 0.000 2.902 2 N HA 0.504 5.244 4.740 -0.001 0.000 0.268 2 N C 0.107 175.402 175.510 -0.358 0.000 1.450 2 N CA -0.812 51.966 53.050 -0.454 0.000 0.819 2 N CB 0.489 38.902 38.487 -0.123 0.000 1.540 2 N HN 0.756 nan 8.380 nan 0.000 0.545 3 I N -0.795 119.774 120.570 -0.002 0.000 2.394 3 I HA -0.108 4.061 4.170 -0.001 0.000 0.251 3 I C 1.361 177.478 176.117 0.001 0.000 1.136 3 I CA 1.009 62.369 61.300 0.101 0.000 1.425 3 I CB -0.111 38.048 38.000 0.265 0.000 1.079 3 I HN 0.516 nan 8.210 nan 0.000 0.425 4 F N 1.946 121.809 119.950 -0.145 0.000 2.075 4 F HA -0.250 4.277 4.527 -0.001 0.000 0.297 4 F C 2.445 177.949 175.800 -0.493 0.000 1.113 4 F CA 1.794 59.454 58.000 -0.567 0.000 1.218 4 F CB -0.352 38.433 39.000 -0.357 0.000 0.984 4 F HN 0.034 nan 8.300 nan 0.000 0.472 5 E N 0.198 120.177 120.200 -0.367 0.000 2.110 5 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 5 E C 2.354 178.685 176.600 -0.448 0.000 0.988 5 E CA 1.376 57.521 56.400 -0.426 0.000 0.804 5 E CB -0.642 28.890 29.700 -0.279 0.000 0.745 5 E HN 0.534 nan 8.360 nan 0.000 0.458 6 M N 0.005 119.319 119.600 -0.478 0.000 2.080 6 M HA -0.207 4.272 4.480 -0.001 0.000 0.260 6 M C 2.062 178.170 176.300 -0.321 0.000 1.068 6 M CA 1.369 56.358 55.300 -0.519 0.000 1.109 6 M CB -0.030 32.260 32.600 -0.518 0.000 1.342 6 M HN 0.069 nan 8.290 nan 0.000 0.405 7 L N -0.068 120.916 121.223 -0.399 0.000 2.141 7 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 7 L C 2.655 179.279 176.870 -0.409 0.000 1.094 7 L CA 1.428 56.040 54.840 -0.379 0.000 0.763 7 L CB -0.744 41.041 42.059 -0.457 0.000 0.908 7 L HN 0.348 nan 8.230 nan 0.000 0.437 8 R N 0.489 120.620 120.500 -0.616 0.000 2.083 8 R HA -0.202 4.138 4.340 -0.001 0.000 0.237 8 R C 2.281 178.426 176.300 -0.260 0.000 1.137 8 R CA 1.927 57.719 56.100 -0.515 0.000 0.951 8 R CB -0.466 29.426 30.300 -0.679 0.000 0.851 8 R HN 0.290 nan 8.270 nan 0.000 0.434 9 I N 1.256 121.713 120.570 -0.189 0.000 2.142 9 I HA -0.267 3.902 4.170 -0.001 0.000 0.240 9 I C 1.871 177.979 176.117 -0.016 0.000 1.078 9 I CA 1.576 62.842 61.300 -0.056 0.000 1.343 9 I CB -0.275 37.768 38.000 0.073 0.000 1.046 9 I HN 0.216 nan 8.210 nan 0.000 0.405 10 D N -0.045 120.368 120.400 0.021 0.000 2.103 10 D HA -0.166 4.474 4.640 -0.001 0.000 0.199 10 D C 2.081 178.391 176.300 0.017 0.000 0.978 10 D CA 1.276 55.309 54.000 0.055 0.000 0.829 10 D CB 0.033 40.911 40.800 0.130 0.000 0.981 10 D HN 0.335 nan 8.370 nan 0.000 0.464 11 E N -0.641 119.545 120.200 -0.023 0.000 2.132 11 E HA 0.292 4.641 4.350 -0.001 0.000 0.193 11 E C 0.389 176.971 176.600 -0.031 0.000 0.951 11 E CA 0.623 57.023 56.400 0.001 0.000 0.843 11 E CB 0.701 30.423 29.700 0.036 0.000 0.807 11 E HN 0.209 nan 8.360 nan 0.000 0.467 12 G N 0.246 108.993 108.800 -0.089 0.000 2.617 12 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.686 12 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.686 12 G C -1.645 173.201 174.900 -0.090 0.000 1.214 12 G CA -0.389 44.655 45.100 -0.094 0.000 0.796 12 G HN 0.202 nan 8.290 nan 0.000 0.654 13 L N 1.274 122.443 121.223 -0.091 0.000 2.341 13 L HA 0.859 5.199 4.340 -0.001 0.000 0.278 13 L C 0.312 177.175 176.870 -0.010 0.000 1.005 13 L CA -0.838 53.976 54.840 -0.043 0.000 0.818 13 L CB 1.413 43.433 42.059 -0.065 0.000 1.259 13 L HN 0.677 nan 8.230 nan 0.000 0.418 14 R N 5.125 125.652 120.500 0.046 0.000 2.494 14 R HA 0.438 4.778 4.340 -0.001 0.000 0.305 14 R C -0.456 175.921 176.300 0.129 0.000 0.959 14 R CA -0.666 55.457 56.100 0.037 0.000 0.864 14 R CB 1.676 31.934 30.300 -0.070 0.000 1.159 14 R HN 0.602 nan 8.270 nan 0.000 0.446 15 L N 0.730 122.010 121.223 0.096 0.000 2.728 15 L HA 0.346 4.686 4.340 -0.001 0.000 0.238 15 L C 0.213 177.152 176.870 0.115 0.000 1.143 15 L CA 0.588 55.490 54.840 0.105 0.000 0.937 15 L CB -0.017 42.085 42.059 0.073 0.000 1.225 15 L HN 0.440 nan 8.230 nan 0.000 0.507 16 E N 0.159 120.450 120.200 0.152 0.000 2.293 16 E HA 0.465 4.815 4.350 -0.001 0.000 0.270 16 E C -0.602 176.156 176.600 0.263 0.000 0.879 16 E CA -0.852 55.643 56.400 0.159 0.000 0.756 16 E CB 2.653 32.425 29.700 0.120 0.000 1.208 16 E HN 0.000 nan 8.360 nan 0.000 0.428 17 I N 3.545 124.238 120.570 0.205 0.000 2.752 17 I HA -0.085 4.085 4.170 -0.001 0.000 0.289 17 I C -0.276 176.035 176.117 0.324 0.000 1.197 17 I CA 0.681 62.115 61.300 0.223 0.000 1.432 17 I CB -0.426 37.653 38.000 0.131 0.000 1.359 17 I HN 0.436 nan 8.210 nan 0.000 0.571 18 Y N 4.206 124.622 120.300 0.194 0.000 2.644 18 Y HA 0.683 5.233 4.550 -0.000 0.000 0.338 18 Y C -1.127 174.847 175.900 0.124 0.000 1.119 18 Y CA -1.738 56.450 58.100 0.148 0.000 1.060 18 Y CB 0.895 39.410 38.460 0.093 0.000 1.294 18 Y HN 0.291 nan 8.280 nan 0.000 0.472 19 K N 1.826 122.247 120.400 0.036 0.000 2.138 19 K HA 0.276 4.596 4.320 -0.001 0.000 0.263 19 K C -0.925 175.663 176.600 -0.019 0.000 0.965 19 K CA -0.899 55.291 56.287 -0.162 0.000 0.868 19 K CB 1.133 33.490 32.500 -0.238 0.000 1.083 19 K HN 0.836 nan 8.250 nan 0.000 0.443 20 D N 0.156 120.502 120.400 -0.090 0.000 2.478 20 D HA -0.022 4.618 4.640 -0.001 0.000 0.269 20 D C 0.989 177.272 176.300 -0.029 0.000 1.232 20 D CA -0.368 53.651 54.000 0.033 0.000 1.059 20 D CB 0.179 41.005 40.800 0.043 0.000 1.104 20 D HN 0.582 nan 8.370 nan 0.000 0.566 21 T N -2.168 112.389 114.554 0.006 0.000 2.737 21 T HA -0.211 4.139 4.350 -0.001 0.000 0.269 21 T C 1.319 175.945 174.700 -0.123 0.000 1.040 21 T CA 1.181 63.262 62.100 -0.031 0.000 1.142 21 T CB -0.346 68.527 68.868 0.009 0.000 0.861 21 T HN 0.448 nan 8.240 nan 0.000 0.456 22 E N 1.130 121.213 120.200 -0.195 0.000 2.427 22 E HA 0.143 4.493 4.350 -0.001 0.000 0.196 22 E C 1.685 177.872 176.600 -0.688 0.000 1.028 22 E CA 0.658 56.813 56.400 -0.410 0.000 0.864 22 E CB -0.172 29.272 29.700 -0.426 0.000 0.813 22 E HN 0.811 nan 8.360 nan 0.000 0.514 23 G N 0.839 109.336 108.800 -0.505 0.000 2.144 23 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 23 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 23 G C -0.327 174.273 174.900 -0.500 0.000 0.988 23 G CA -0.145 44.677 45.100 -0.464 0.000 0.659 23 G HN 0.102 nan 8.290 nan 0.000 0.522 24 Y N 0.117 120.285 120.300 -0.219 0.000 2.308 24 Y HA 0.601 5.151 4.550 -0.001 0.000 0.329 24 Y C 0.772 176.495 175.900 -0.294 0.000 1.111 24 Y CA -1.935 56.026 58.100 -0.232 0.000 1.179 24 Y CB 0.378 38.763 38.460 -0.127 0.000 1.201 24 Y HN 0.178 nan 8.280 nan 0.000 0.483 25 Y N 1.757 122.101 120.300 0.075 0.000 2.544 25 Y HA 0.259 4.809 4.550 -0.001 0.000 0.330 25 Y C 0.675 176.497 175.900 -0.130 0.000 1.136 25 Y CA 0.308 58.376 58.100 -0.054 0.000 1.417 25 Y CB 0.305 38.756 38.460 -0.015 0.000 1.229 25 Y HN 0.492 nan 8.280 nan 0.000 0.532 26 T N 4.810 119.279 114.554 -0.141 0.000 2.883 26 T HA 0.718 5.068 4.350 -0.001 0.000 0.301 26 T C -1.122 173.426 174.700 -0.253 0.000 1.158 26 T CA -0.725 61.203 62.100 -0.286 0.000 1.007 26 T CB 2.019 70.515 68.868 -0.620 0.000 1.186 26 T HN 0.549 nan 8.240 nan 0.000 0.499 27 I N -0.443 120.169 120.570 0.070 0.000 3.149 27 I HA 0.548 4.717 4.170 -0.001 0.000 0.310 27 I C 0.604 176.933 176.117 0.353 0.000 1.343 27 I CA 0.187 61.654 61.300 0.278 0.000 0.955 27 I CB 1.627 39.752 38.000 0.208 0.000 1.309 27 I HN 0.907 nan 8.210 nan 0.000 0.478 28 G N 3.996 112.986 108.800 0.317 0.000 2.561 28 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.289 28 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.289 28 G C -0.205 174.870 174.900 0.291 0.000 1.169 28 G CA 0.345 45.609 45.100 0.273 0.000 0.980 28 G HN 0.701 nan 8.290 nan 0.000 0.550 29 I N 2.653 123.416 120.570 0.321 0.000 2.377 29 I HA 0.467 4.637 4.170 -0.001 0.000 0.282 29 I C 1.383 177.779 176.117 0.464 0.000 1.091 29 I CA 0.622 62.104 61.300 0.303 0.000 1.207 29 I CB 0.387 38.471 38.000 0.141 0.000 1.429 29 I HN 1.731 nan 8.210 nan 0.000 0.491 30 G N 3.574 112.625 108.800 0.418 0.000 2.283 30 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.280 30 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.280 30 G C 0.147 175.230 174.900 0.305 0.000 1.029 30 G CA 0.172 45.491 45.100 0.364 0.000 0.840 30 G HN 0.794 nan 8.290 nan 0.000 0.505 31 H N -0.585 118.626 119.070 0.235 0.000 2.934 31 H HA 0.495 5.050 4.556 -0.001 0.000 0.273 31 H C 0.647 176.023 175.328 0.080 0.000 1.121 31 H CA -0.738 55.408 56.048 0.163 0.000 1.451 31 H CB 0.495 30.364 29.762 0.178 0.000 1.469 31 H HN 0.391 nan 8.280 nan 0.000 0.476 32 L N 6.021 126.979 121.223 -0.441 0.000 2.418 32 L HA 0.098 4.437 4.340 -0.001 0.000 0.274 32 L C -0.042 176.646 176.870 -0.303 0.000 1.135 32 L CA 0.241 54.908 54.840 -0.287 0.000 0.870 32 L CB 0.272 42.184 42.059 -0.246 0.000 1.154 32 L HN 0.845 nan 8.230 nan 0.000 0.462 33 L N 3.542 124.726 121.223 -0.065 0.000 2.127 33 L HA 0.194 4.533 4.340 -0.001 0.000 0.203 33 L C 0.915 177.782 176.870 -0.004 0.000 1.080 33 L CA 0.967 55.825 54.840 0.030 0.000 0.768 33 L CB -0.167 41.947 42.059 0.091 0.000 0.924 33 L HN 0.843 nan 8.230 nan 0.000 0.444 34 T N -2.132 112.419 114.554 -0.004 0.000 2.843 34 T HA 0.166 4.515 4.350 -0.001 0.000 0.337 34 T C -0.685 173.983 174.700 -0.054 0.000 1.754 34 T CA -0.686 61.398 62.100 -0.027 0.000 1.052 34 T CB 1.153 70.041 68.868 0.034 0.000 1.588 34 T HN -0.002 nan 8.240 nan 0.000 0.493 35 K N 1.133 121.447 120.400 -0.143 0.000 2.374 35 K HA 0.263 4.582 4.320 -0.001 0.000 0.196 35 K C 0.818 177.457 176.600 0.065 0.000 1.023 35 K CA -0.069 56.083 56.287 -0.225 0.000 1.103 35 K CB 0.479 32.688 32.500 -0.486 0.000 0.848 35 K HN 0.493 nan 8.250 nan 0.000 0.528 36 S N 1.680 117.436 115.700 0.093 0.000 2.564 36 S HA 0.141 4.611 4.470 -0.001 0.000 0.278 36 S C -1.724 173.016 174.600 0.234 0.000 1.333 36 S CA -1.333 56.946 58.200 0.130 0.000 1.048 36 S CB 0.731 63.982 63.200 0.084 0.000 0.900 36 S HN -0.078 nan 8.310 nan 0.000 0.505 37 P HA 0.051 nan 4.420 nan 0.000 0.234 37 P C 0.225 177.720 177.300 0.325 0.000 1.167 37 P CA 0.334 63.564 63.100 0.216 0.000 0.763 37 P CB -0.177 31.593 31.700 0.117 0.000 0.835 38 S N 0.373 116.212 115.700 0.231 0.000 2.448 38 S HA 0.149 4.618 4.470 -0.001 0.000 0.279 38 S C 1.087 175.654 174.600 -0.054 0.000 1.195 38 S CA -0.723 57.546 58.200 0.114 0.000 1.051 38 S CB 0.030 63.255 63.200 0.041 0.000 0.948 38 S HN -0.119 nan 8.310 nan 0.000 0.493 39 L N 5.923 127.060 121.223 -0.144 0.000 2.127 39 L HA -0.042 4.298 4.340 -0.001 0.000 0.211 39 L C 1.908 178.596 176.870 -0.304 0.000 1.089 39 L CA 1.826 56.376 54.840 -0.483 0.000 0.757 39 L CB -0.831 41.088 42.059 -0.233 0.000 0.899 39 L HN 0.680 nan 8.230 nan 0.000 0.434 40 N N 0.077 118.691 118.700 -0.143 0.000 2.120 40 N HA -0.129 4.610 4.740 -0.001 0.000 0.188 40 N C 1.850 177.306 175.510 -0.090 0.000 1.024 40 N CA 1.548 54.542 53.050 -0.092 0.000 0.852 40 N CB -0.392 38.067 38.487 -0.045 0.000 1.003 40 N HN 0.533 nan 8.380 nan 0.000 0.424 41 A N 0.985 123.756 122.820 -0.083 0.000 1.877 41 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 41 A C 2.381 179.916 177.584 -0.083 0.000 1.186 41 A CA 2.086 54.090 52.037 -0.056 0.000 0.620 41 A CB -0.957 18.033 19.000 -0.017 0.000 0.822 41 A HN 0.321 nan 8.150 nan 0.000 0.443 42 A N -0.208 122.504 122.820 -0.180 0.000 1.883 42 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 42 A C 2.117 179.627 177.584 -0.125 0.000 1.186 42 A CA 1.997 53.918 52.037 -0.194 0.000 0.624 42 A CB -0.502 18.191 19.000 -0.512 0.000 0.822 42 A HN 0.546 nan 8.150 nan 0.000 0.444 43 K N -0.428 119.885 120.400 -0.144 0.000 2.147 43 K HA -0.105 4.215 4.320 -0.001 0.000 0.205 43 K C 2.447 179.020 176.600 -0.045 0.000 1.049 43 K CA 1.286 57.524 56.287 -0.081 0.000 0.936 43 K CB -0.184 32.271 32.500 -0.076 0.000 0.722 43 K HN 0.478 nan 8.250 nan 0.000 0.446 44 S N 0.945 116.617 115.700 -0.045 0.000 2.356 44 S HA -0.156 4.313 4.470 -0.001 0.000 0.223 44 S C 1.810 176.403 174.600 -0.013 0.000 1.032 44 S CA 1.171 59.356 58.200 -0.026 0.000 1.005 44 S CB -0.081 63.103 63.200 -0.027 0.000 0.867 44 S HN 0.188 nan 8.310 nan 0.000 0.449 45 E N 0.948 121.142 120.200 -0.010 0.000 2.077 45 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 45 E C 2.120 178.733 176.600 0.022 0.000 0.989 45 E CA 1.037 57.443 56.400 0.011 0.000 0.800 45 E CB -0.719 28.994 29.700 0.021 0.000 0.746 45 E HN 0.521 nan 8.360 nan 0.000 0.452 46 L N 1.783 123.016 121.223 0.017 0.000 2.046 46 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 46 L C 1.589 178.463 176.870 0.006 0.000 1.077 46 L CA 1.897 56.750 54.840 0.022 0.000 0.747 46 L CB -0.413 41.659 42.059 0.021 0.000 0.896 46 L HN -0.106 nan 8.230 nan 0.000 0.432 47 D N -0.196 120.203 120.400 -0.001 0.000 2.117 47 D HA -0.182 4.458 4.640 -0.001 0.000 0.197 47 D C 2.136 178.433 176.300 -0.004 0.000 0.987 47 D CA 1.297 55.294 54.000 -0.004 0.000 0.829 47 D CB -0.043 40.752 40.800 -0.008 0.000 0.961 47 D HN 0.436 nan 8.370 nan 0.000 0.460 48 K N 0.621 121.020 120.400 -0.001 0.000 2.002 48 K HA -0.059 4.261 4.320 -0.001 0.000 0.209 48 K C 2.192 178.791 176.600 -0.001 0.000 1.048 48 K CA 1.212 57.498 56.287 -0.001 0.000 0.930 48 K CB -0.197 32.305 32.500 0.003 0.000 0.714 48 K HN 0.031 nan 8.250 nan 0.000 0.438 49 A N 1.766 124.587 122.820 0.002 0.000 1.940 49 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 49 A C 2.123 179.694 177.584 -0.021 0.000 1.176 49 A CA 1.815 53.848 52.037 -0.008 0.000 0.631 49 A CB -0.573 18.420 19.000 -0.011 0.000 0.814 49 A HN 0.490 nan 8.150 nan 0.000 0.446 50 I N -4.953 115.606 120.570 -0.019 0.000 3.968 50 I HA 0.514 4.684 4.170 -0.001 0.000 0.328 50 I C 1.195 177.302 176.117 -0.017 0.000 1.290 50 I CA 0.799 62.086 61.300 -0.022 0.000 1.163 50 I CB 0.044 38.031 38.000 -0.022 0.000 1.024 50 I HN 0.373 nan 8.210 nan 0.000 0.413 51 G N 2.224 111.017 108.800 -0.012 0.000 2.198 51 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 51 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 51 G C 0.194 175.088 174.900 -0.010 0.000 1.025 51 G CA 0.483 45.577 45.100 -0.011 0.000 0.769 51 G HN 0.893 nan 8.290 nan 0.000 0.507 52 R N -1.746 118.749 120.500 -0.009 0.000 2.663 52 R HA 0.372 4.711 4.340 -0.001 0.000 0.267 52 R C -0.953 175.343 176.300 -0.006 0.000 1.038 52 R CA -0.929 55.167 56.100 -0.007 0.000 0.886 52 R CB 0.496 30.792 30.300 -0.007 0.000 1.249 52 R HN 0.117 nan 8.270 nan 0.000 0.463 53 N N 0.823 119.520 118.700 -0.005 0.000 2.482 53 N HA 0.167 4.907 4.740 -0.001 0.000 0.242 53 N C 0.010 175.518 175.510 -0.002 0.000 1.100 53 N CA -0.579 52.468 53.050 -0.005 0.000 0.946 53 N CB 0.815 39.299 38.487 -0.005 0.000 1.227 53 N HN 0.447 nan 8.380 nan 0.000 0.508 54 C N 1.206 120.505 119.300 -0.001 0.000 2.512 54 C HA 0.114 4.574 4.460 -0.001 0.000 0.276 54 C C 1.356 176.349 174.990 0.005 0.000 1.368 54 C CA -0.130 58.890 59.018 0.003 0.000 1.755 54 C CB -1.297 26.447 27.740 0.007 0.000 2.008 54 C HN 0.921 nan 8.230 nan 0.000 0.511 55 N N -0.134 118.566 118.700 -0.000 0.000 2.754 55 N HA -0.132 4.607 4.740 -0.001 0.000 0.248 55 N C 0.639 176.151 175.510 0.003 0.000 1.093 55 N CA 1.412 54.461 53.050 -0.002 0.000 0.699 55 N CB -1.357 37.131 38.487 0.001 0.000 1.016 55 N HN 0.905 nan 8.380 nan 0.000 0.552 56 G N -2.415 106.387 108.800 0.004 0.000 2.147 56 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.244 56 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.244 56 G C -0.121 174.803 174.900 0.040 0.000 1.005 56 G CA 0.394 45.504 45.100 0.015 0.000 0.713 56 G HN 0.962 nan 8.290 nan 0.000 0.515 57 V N 0.967 120.901 119.914 0.035 0.000 2.789 57 V HA 0.845 4.965 4.120 -0.001 0.000 0.311 57 V C 0.452 176.568 176.094 0.037 0.000 1.073 57 V CA -0.486 61.840 62.300 0.043 0.000 0.921 57 V CB 2.055 33.898 31.823 0.034 0.000 1.009 57 V HN 0.790 nan 8.190 nan 0.000 0.426 58 I N 0.132 120.730 120.570 0.046 0.000 3.145 58 I HA 0.891 5.061 4.170 -0.001 0.000 0.313 58 I C 0.013 176.150 176.117 0.033 0.000 1.122 58 I CA -0.667 60.655 61.300 0.037 0.000 0.987 58 I CB 2.573 40.599 38.000 0.043 0.000 1.236 58 I HN 0.671 nan 8.210 nan 0.000 0.453 59 T N -0.958 113.608 114.554 0.019 0.000 2.928 59 T HA 0.344 4.694 4.350 -0.001 0.000 0.284 59 T C 0.789 175.500 174.700 0.018 0.000 1.008 59 T CA -0.683 61.425 62.100 0.013 0.000 1.057 59 T CB 1.756 70.623 68.868 -0.003 0.000 1.018 59 T HN 0.773 nan 8.240 nan 0.000 0.493 60 K N 0.721 121.138 120.400 0.027 0.000 2.089 60 K HA -0.227 4.093 4.320 -0.001 0.000 0.210 60 K C 1.631 178.210 176.600 -0.036 0.000 1.048 60 K CA 2.473 58.792 56.287 0.053 0.000 0.926 60 K CB -0.430 32.102 32.500 0.053 0.000 0.714 60 K HN 0.901 nan 8.250 nan 0.000 0.448 61 D N -0.070 120.286 120.400 -0.074 0.000 2.234 61 D HA -0.087 4.553 4.640 -0.001 0.000 0.205 61 D C 1.300 177.520 176.300 -0.133 0.000 0.962 61 D CA 0.859 54.771 54.000 -0.147 0.000 0.855 61 D CB 0.329 41.059 40.800 -0.116 0.000 0.951 61 D HN 0.293 nan 8.370 nan 0.000 0.500 62 E N 0.024 120.182 120.200 -0.071 0.000 2.216 62 E HA 0.032 4.381 4.350 -0.001 0.000 0.192 62 E C 2.077 178.647 176.600 -0.050 0.000 0.988 62 E CA 0.665 57.029 56.400 -0.059 0.000 0.834 62 E CB -0.021 29.659 29.700 -0.034 0.000 0.772 62 E HN 0.305 nan 8.360 nan 0.000 0.479 63 A N 1.490 124.302 122.820 -0.013 0.000 1.972 63 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 63 A C 2.094 179.704 177.584 0.043 0.000 1.169 63 A CA 1.660 53.742 52.037 0.074 0.000 0.635 63 A CB -0.375 18.735 19.000 0.183 0.000 0.810 63 A HN 0.261 nan 8.150 nan 0.000 0.446 64 E N -0.086 119.943 120.200 -0.284 0.000 2.072 64 E HA -0.226 4.123 4.350 -0.001 0.000 0.190 64 E C 2.000 178.511 176.600 -0.147 0.000 0.982 64 E CA 1.473 57.518 56.400 -0.591 0.000 0.803 64 E CB -0.093 29.029 29.700 -0.964 0.000 0.755 64 E HN 0.556 nan 8.360 nan 0.000 0.453 65 K N 0.667 120.992 120.400 -0.124 0.000 2.032 65 K HA -0.142 4.177 4.320 -0.001 0.000 0.209 65 K C 2.008 178.596 176.600 -0.021 0.000 1.048 65 K CA 1.500 57.749 56.287 -0.063 0.000 0.927 65 K CB -0.340 32.118 32.500 -0.071 0.000 0.712 65 K HN 0.188 nan 8.250 nan 0.000 0.441 66 L N -0.144 121.054 121.223 -0.041 0.000 2.093 66 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 66 L C 2.366 179.285 176.870 0.082 0.000 1.085 66 L CA 1.117 55.883 54.840 -0.123 0.000 0.755 66 L CB -0.451 41.389 42.059 -0.365 0.000 0.904 66 L HN 0.229 nan 8.230 nan 0.000 0.435 67 F N 1.316 121.299 119.950 0.055 0.000 2.134 67 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 67 F C 2.097 178.005 175.800 0.181 0.000 1.097 67 F CA 1.869 59.992 58.000 0.205 0.000 1.264 67 F CB -0.370 38.813 39.000 0.305 0.000 1.001 67 F HN 0.089 nan 8.300 nan 0.000 0.479 68 N N -0.176 118.624 118.700 0.167 0.000 2.205 68 N HA -0.228 4.512 4.740 -0.001 0.000 0.186 68 N C 1.675 177.166 175.510 -0.033 0.000 1.015 68 N CA 1.448 54.508 53.050 0.017 0.000 0.862 68 N CB -0.194 38.329 38.487 0.060 0.000 0.986 68 N HN 0.521 nan 8.380 nan 0.000 0.429 69 Q N 0.290 120.093 119.800 0.007 0.000 2.119 69 Q HA -0.122 4.218 4.340 -0.001 0.000 0.201 69 Q C 0.965 176.970 176.000 0.008 0.000 0.972 69 Q CA 0.934 56.746 55.803 0.015 0.000 0.847 69 Q CB 0.085 28.850 28.738 0.045 0.000 0.903 69 Q HN 0.390 nan 8.270 nan 0.000 0.433 70 D N 0.140 120.555 120.400 0.026 0.000 2.144 70 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 70 D C 1.986 178.253 176.300 -0.055 0.000 0.978 70 D CA 0.755 54.765 54.000 0.016 0.000 0.833 70 D CB -0.033 40.874 40.800 0.178 0.000 0.961 70 D HN 0.025 nan 8.370 nan 0.000 0.470 71 V N 1.429 121.261 119.914 -0.137 0.000 2.295 71 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 71 V C 1.940 178.012 176.094 -0.036 0.000 1.049 71 V CA 1.680 63.931 62.300 -0.081 0.000 1.024 71 V CB -0.385 31.320 31.823 -0.196 0.000 0.648 71 V HN 0.087 nan 8.190 nan 0.000 0.447 72 D N 0.331 120.706 120.400 -0.041 0.000 2.123 72 D HA -0.149 4.490 4.640 -0.001 0.000 0.196 72 D C 2.208 178.479 176.300 -0.048 0.000 0.992 72 D CA 1.724 55.707 54.000 -0.028 0.000 0.833 72 D CB -0.255 40.535 40.800 -0.017 0.000 0.954 72 D HN 0.451 nan 8.370 nan 0.000 0.455 73 A N 0.841 123.626 122.820 -0.058 0.000 1.930 73 A HA -0.001 4.319 4.320 -0.001 0.000 0.217 73 A C 2.305 179.825 177.584 -0.107 0.000 1.175 73 A CA 1.990 53.981 52.037 -0.078 0.000 0.627 73 A CB -0.559 18.391 19.000 -0.084 0.000 0.815 73 A HN 0.232 nan 8.150 nan 0.000 0.443 74 A N -0.491 122.256 122.820 -0.122 0.000 1.902 74 A HA -0.001 4.319 4.320 -0.001 0.000 0.217 74 A C 2.204 179.708 177.584 -0.134 0.000 1.181 74 A CA 1.777 53.732 52.037 -0.137 0.000 0.623 74 A CB -0.890 18.051 19.000 -0.099 0.000 0.818 74 A HN 0.382 nan 8.150 nan 0.000 0.443 75 V N -0.247 119.589 119.914 -0.131 0.000 2.427 75 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 75 V C 2.589 178.559 176.094 -0.207 0.000 1.051 75 V CA 2.141 64.299 62.300 -0.238 0.000 1.048 75 V CB -0.802 30.923 31.823 -0.163 0.000 0.666 75 V HN 0.545 nan 8.190 nan 0.000 0.456 76 R N 0.022 120.447 120.500 -0.125 0.000 2.091 76 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 76 R C 2.397 178.636 176.300 -0.102 0.000 1.136 76 R CA 1.750 57.792 56.100 -0.097 0.000 0.959 76 R CB -0.729 29.530 30.300 -0.069 0.000 0.856 76 R HN 0.595 nan 8.270 nan 0.000 0.437 77 G N 0.535 109.269 108.800 -0.110 0.000 2.402 77 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.216 77 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.216 77 G C 1.432 176.268 174.900 -0.106 0.000 1.162 77 G CA 0.527 45.569 45.100 -0.097 0.000 0.777 77 G HN 0.213 nan 8.290 nan 0.000 0.539 78 I N 0.616 121.094 120.570 -0.153 0.000 2.264 78 I HA -0.172 3.998 4.170 -0.001 0.000 0.248 78 I C 2.498 178.530 176.117 -0.143 0.000 1.111 78 I CA 0.810 62.009 61.300 -0.167 0.000 1.382 78 I CB -0.123 37.690 38.000 -0.313 0.000 1.060 78 I HN 0.121 nan 8.210 nan 0.000 0.418 79 L N -0.174 120.951 121.223 -0.164 0.000 2.362 79 L HA -0.120 4.220 4.340 -0.001 0.000 0.219 79 L C 2.217 179.059 176.870 -0.047 0.000 1.134 79 L CA 0.907 55.692 54.840 -0.092 0.000 0.807 79 L CB -0.413 41.603 42.059 -0.072 0.000 0.927 79 L HN 0.150 nan 8.230 nan 0.000 0.447 80 R N -0.748 119.721 120.500 -0.053 0.000 2.334 80 R HA 0.084 4.423 4.340 -0.001 0.000 0.216 80 R C 0.589 176.873 176.300 -0.027 0.000 0.905 80 R CA -0.162 55.917 56.100 -0.035 0.000 1.064 80 R CB 0.170 30.447 30.300 -0.038 0.000 1.046 80 R HN 0.143 nan 8.270 nan 0.000 0.508 81 N N 0.556 119.238 118.700 -0.029 0.000 2.426 81 N HA 0.097 4.837 4.740 -0.001 0.000 0.257 81 N C 0.475 175.984 175.510 -0.002 0.000 1.002 81 N CA 0.057 53.097 53.050 -0.016 0.000 0.942 81 N CB 1.689 40.164 38.487 -0.019 0.000 1.112 81 N HN 0.058 nan 8.380 nan 0.000 0.499 82 A N 5.021 127.842 122.820 0.001 0.000 1.940 82 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 82 A C 1.951 179.544 177.584 0.015 0.000 1.176 82 A CA 1.352 53.394 52.037 0.008 0.000 0.631 82 A CB -0.121 18.881 19.000 0.004 0.000 0.814 82 A HN 0.771 nan 8.150 nan 0.000 0.446 83 K N -0.774 119.635 120.400 0.015 0.000 2.116 83 K HA 0.107 4.427 4.320 -0.001 0.000 0.203 83 K C 1.685 178.305 176.600 0.034 0.000 1.052 83 K CA 1.060 57.360 56.287 0.022 0.000 0.952 83 K CB -0.189 32.324 32.500 0.021 0.000 0.729 83 K HN 0.485 nan 8.250 nan 0.000 0.446 84 L N 0.547 121.790 121.223 0.034 0.000 2.298 84 L HA 0.013 4.352 4.340 -0.001 0.000 0.209 84 L C 2.431 179.351 176.870 0.084 0.000 1.084 84 L CA 0.383 55.256 54.840 0.055 0.000 0.816 84 L CB -0.220 41.863 42.059 0.040 0.000 0.967 84 L HN 0.071 nan 8.230 nan 0.000 0.460 85 K N 1.137 121.573 120.400 0.059 0.000 2.034 85 K HA -0.187 4.133 4.320 -0.001 0.000 0.214 85 K C -0.610 176.067 176.600 0.128 0.000 1.051 85 K CA 1.911 58.249 56.287 0.086 0.000 0.931 85 K CB -0.835 31.693 32.500 0.047 0.000 0.715 85 K HN 0.129 nan 8.250 nan 0.000 0.446 86 P HA -0.136 nan 4.420 nan 0.000 0.216 86 P C 1.460 178.812 177.300 0.086 0.000 1.150 86 P CA 1.066 64.210 63.100 0.073 0.000 0.837 86 P CB -0.024 31.703 31.700 0.045 0.000 0.786 87 V N -1.107 118.864 119.914 0.096 0.000 2.307 87 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 87 V C 2.489 178.665 176.094 0.136 0.000 1.045 87 V CA 1.746 64.105 62.300 0.097 0.000 1.024 87 V CB -1.520 30.357 31.823 0.090 0.000 0.651 87 V HN -0.015 nan 8.190 nan 0.000 0.449 88 Y N 1.355 121.689 120.300 0.056 0.000 2.128 88 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 88 Y C 2.412 178.350 175.900 0.062 0.000 1.154 88 Y CA 2.093 60.233 58.100 0.067 0.000 1.149 88 Y CB -0.347 38.145 38.460 0.054 0.000 0.976 88 Y HN 0.300 nan 8.280 nan 0.000 0.505 89 D N -0.796 119.706 120.400 0.169 0.000 2.149 89 D HA -0.182 4.457 4.640 -0.001 0.000 0.198 89 D C 2.420 178.722 176.300 0.003 0.000 0.990 89 D CA 1.711 55.758 54.000 0.077 0.000 0.839 89 D CB -0.455 40.405 40.800 0.099 0.000 0.948 89 D HN 0.493 nan 8.370 nan 0.000 0.460 90 S N -0.504 115.212 115.700 0.025 0.000 2.461 90 S HA -0.021 4.449 4.470 -0.001 0.000 0.228 90 S C 1.097 175.725 174.600 0.046 0.000 1.005 90 S CA -0.029 58.191 58.200 0.033 0.000 0.942 90 S CB -0.258 62.967 63.200 0.041 0.000 0.776 90 S HN 0.108 nan 8.310 nan 0.000 0.514 91 L N 3.182 124.408 121.223 0.004 0.000 2.436 91 L HA 0.320 4.660 4.340 -0.001 0.000 0.265 91 L C 0.641 177.472 176.870 -0.065 0.000 1.168 91 L CA -0.782 54.071 54.840 0.020 0.000 0.815 91 L CB 0.368 42.419 42.059 -0.013 0.000 1.109 91 L HN 0.404 nan 8.230 nan 0.000 0.462 92 D N 1.330 121.703 120.400 -0.045 0.000 2.377 92 D HA 0.121 4.761 4.640 -0.001 0.000 0.245 92 D C 0.791 177.005 176.300 -0.143 0.000 1.196 92 D CA -0.120 53.828 54.000 -0.087 0.000 0.962 92 D CB 1.345 42.091 40.800 -0.089 0.000 1.127 92 D HN 0.567 nan 8.370 nan 0.000 0.471 93 A N 0.815 123.562 122.820 -0.122 0.000 1.873 93 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 93 A C 2.381 179.869 177.584 -0.159 0.000 1.193 93 A CA 1.916 53.890 52.037 -0.106 0.000 0.629 93 A CB -1.039 17.938 19.000 -0.039 0.000 0.826 93 A HN 0.446 nan 8.150 nan 0.000 0.447 94 V N -0.215 119.539 119.914 -0.266 0.000 2.358 94 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 94 V C 2.625 178.439 176.094 -0.467 0.000 1.047 94 V CA 2.197 64.189 62.300 -0.513 0.000 1.035 94 V CB -0.791 30.585 31.823 -0.745 0.000 0.658 94 V HN 0.516 nan 8.190 nan 0.000 0.452 95 R N -0.444 119.847 120.500 -0.349 0.000 2.148 95 R HA -0.095 4.244 4.340 -0.001 0.000 0.227 95 R C 2.510 178.744 176.300 -0.111 0.000 1.103 95 R CA 1.095 57.045 56.100 -0.250 0.000 0.983 95 R CB -0.286 29.939 30.300 -0.125 0.000 0.874 95 R HN 0.474 nan 8.270 nan 0.000 0.451 96 R N -0.175 120.251 120.500 -0.123 0.000 2.081 96 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 96 R C 2.383 178.714 176.300 0.053 0.000 1.131 96 R CA 1.584 57.647 56.100 -0.062 0.000 0.960 96 R CB -0.390 29.788 30.300 -0.203 0.000 0.856 96 R HN 0.262 nan 8.270 nan 0.000 0.436 97 C N -0.102 119.180 119.300 -0.029 0.000 2.429 97 C HA -0.080 4.380 4.460 -0.001 0.000 0.277 97 C C 2.897 177.864 174.990 -0.038 0.000 1.262 97 C CA 0.751 59.785 59.018 0.027 0.000 1.733 97 C CB -0.974 26.809 27.740 0.073 0.000 2.010 97 C HN 0.597 nan 8.230 nan 0.000 0.483 98 A N -0.039 122.635 122.820 -0.243 0.000 1.933 98 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 98 A C 2.030 179.529 177.584 -0.141 0.000 1.175 98 A CA 1.519 53.318 52.037 -0.397 0.000 0.628 98 A CB -0.561 17.767 19.000 -1.121 0.000 0.814 98 A HN 0.497 nan 8.150 nan 0.000 0.444 99 L N -0.247 121.027 121.223 0.085 0.000 2.056 99 L HA -0.045 4.295 4.340 -0.001 0.000 0.207 99 L C 2.197 179.190 176.870 0.205 0.000 1.078 99 L CA 1.598 56.616 54.840 0.296 0.000 0.749 99 L CB -0.363 41.919 42.059 0.372 0.000 0.901 99 L HN 0.424 nan 8.230 nan 0.000 0.433 100 I N -0.449 120.246 120.570 0.208 0.000 2.315 100 I HA -0.264 3.906 4.170 -0.001 0.000 0.248 100 I C 2.321 178.607 176.117 0.283 0.000 1.117 100 I CA 1.027 62.474 61.300 0.245 0.000 1.404 100 I CB -0.517 37.635 38.000 0.253 0.000 1.071 100 I HN 0.426 nan 8.210 nan 0.000 0.419 101 N N 1.555 120.360 118.700 0.175 0.000 2.069 101 N HA -0.221 4.518 4.740 -0.001 0.000 0.191 101 N C 1.933 177.566 175.510 0.205 0.000 1.031 101 N CA 1.898 55.043 53.050 0.159 0.000 0.852 101 N CB -0.130 38.413 38.487 0.094 0.000 1.018 101 N HN 0.279 nan 8.380 nan 0.000 0.423 102 M N -0.117 119.559 119.600 0.126 0.000 2.117 102 M HA -0.129 4.351 4.480 -0.001 0.000 0.262 102 M C 2.236 178.568 176.300 0.053 0.000 1.065 102 M CA 1.051 56.353 55.300 0.004 0.000 1.114 102 M CB -0.154 32.336 32.600 -0.183 0.000 1.361 102 M HN -0.045 nan 8.290 nan 0.000 0.408 103 V N -0.280 119.702 119.914 0.113 0.000 2.343 103 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 103 V C 2.062 178.226 176.094 0.117 0.000 1.051 103 V CA 1.839 64.191 62.300 0.087 0.000 1.036 103 V CB -0.675 31.192 31.823 0.074 0.000 0.654 103 V HN 0.287 nan 8.190 nan 0.000 0.451 104 F N 0.192 120.176 119.950 0.057 0.000 2.126 104 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 104 F C 2.623 178.479 175.800 0.093 0.000 1.096 104 F CA 2.287 60.338 58.000 0.085 0.000 1.255 104 F CB -0.314 38.767 39.000 0.134 0.000 0.997 104 F HN 0.157 nan 8.300 nan 0.000 0.479 105 Q N 0.197 120.180 119.800 0.304 0.000 2.083 105 Q HA -0.165 4.175 4.340 -0.001 0.000 0.198 105 Q C 1.732 177.824 176.000 0.153 0.000 0.969 105 Q CA 1.833 57.775 55.803 0.232 0.000 0.838 105 Q CB -0.001 28.893 28.738 0.261 0.000 0.900 105 Q HN 0.533 nan 8.270 nan 0.000 0.436 106 M N -2.477 117.179 119.600 0.093 0.000 2.340 106 M HA 0.428 4.908 4.480 -0.001 0.000 0.345 106 M C 0.419 176.745 176.300 0.045 0.000 1.008 106 M CA 0.273 55.614 55.300 0.069 0.000 0.987 106 M CB 1.361 33.993 32.600 0.052 0.000 1.598 106 M HN 0.119 nan 8.290 nan 0.000 0.569 107 G N 1.880 110.697 108.800 0.028 0.000 2.880 107 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.617 107 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.617 107 G C -0.048 174.855 174.900 0.005 0.000 1.493 107 G CA 0.164 45.263 45.100 -0.002 0.000 0.916 107 G HN 0.588 nan 8.290 nan 0.000 0.553 108 E N -0.468 119.725 120.200 -0.013 0.000 2.070 108 E HA -0.154 4.196 4.350 -0.001 0.000 0.197 108 E C 2.775 179.384 176.600 0.015 0.000 1.004 108 E CA 1.904 58.302 56.400 -0.004 0.000 0.805 108 E CB -0.176 29.512 29.700 -0.021 0.000 0.744 108 E HN 0.571 nan 8.360 nan 0.000 0.451 109 T N -0.153 114.406 114.554 0.009 0.000 2.788 109 T HA -0.114 4.236 4.350 -0.001 0.000 0.268 109 T C 1.750 176.466 174.700 0.027 0.000 1.044 109 T CA 1.138 63.246 62.100 0.012 0.000 1.139 109 T CB -0.424 68.446 68.868 0.003 0.000 0.867 109 T HN 0.376 nan 8.240 nan 0.000 0.454 110 G N 0.794 109.618 108.800 0.039 0.000 2.418 110 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.217 110 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.217 110 G C 1.689 176.684 174.900 0.160 0.000 1.158 110 G CA 0.833 45.973 45.100 0.066 0.000 0.771 110 G HN 0.432 nan 8.290 nan 0.000 0.545 111 V N 1.661 121.661 119.914 0.145 0.000 2.307 111 V HA -0.102 4.017 4.120 -0.001 0.000 0.245 111 V C 3.311 179.553 176.094 0.248 0.000 1.045 111 V CA 1.878 64.301 62.300 0.205 0.000 1.024 111 V CB -0.908 30.944 31.823 0.048 0.000 0.651 111 V HN 0.449 nan 8.190 nan 0.000 0.449 112 A N 0.525 123.416 122.820 0.119 0.000 2.131 112 A HA -0.095 4.224 4.320 -0.001 0.000 0.220 112 A C 2.180 179.809 177.584 0.074 0.000 1.158 112 A CA 1.618 53.705 52.037 0.084 0.000 0.665 112 A CB -0.894 18.131 19.000 0.041 0.000 0.795 112 A HN 0.584 nan 8.150 nan 0.000 0.460 113 G N -2.230 106.604 108.800 0.056 0.000 2.920 113 G HA2 0.172 4.131 3.960 -0.001 0.000 0.208 113 G HA3 0.172 4.131 3.960 -0.001 0.000 0.208 113 G C 0.339 175.143 174.900 -0.160 0.000 1.159 113 G CA -0.063 44.993 45.100 -0.074 0.000 0.784 113 G HN 0.405 nan 8.290 nan 0.000 0.535 114 F N 2.005 121.941 119.950 -0.024 0.000 2.759 114 F HA 0.230 4.756 4.527 -0.001 0.000 0.322 114 F C 1.951 177.739 175.800 -0.021 0.000 1.199 114 F CA -0.358 57.631 58.000 -0.018 0.000 1.272 114 F CB -0.048 38.928 39.000 -0.041 0.000 1.467 114 F HN -0.065 nan 8.300 nan 0.000 0.561 115 T N -0.543 114.064 114.554 0.089 0.000 2.592 115 T HA -0.335 4.015 4.350 -0.001 0.000 0.267 115 T C 1.843 176.574 174.700 0.052 0.000 1.060 115 T CA 2.361 64.494 62.100 0.055 0.000 1.167 115 T CB -0.343 68.534 68.868 0.016 0.000 0.863 115 T HN 0.482 nan 8.240 nan 0.000 0.431 116 N N 0.576 119.307 118.700 0.053 0.000 2.084 116 N HA -0.077 4.663 4.740 -0.001 0.000 0.190 116 N C 2.265 177.797 175.510 0.036 0.000 1.030 116 N CA 1.322 54.394 53.050 0.037 0.000 0.849 116 N CB -0.240 38.270 38.487 0.038 0.000 1.012 116 N HN 0.180 nan 8.380 nan 0.000 0.423 117 S N 0.883 116.630 115.700 0.078 0.000 2.365 117 S HA -0.091 4.379 4.470 -0.001 0.000 0.225 117 S C 1.948 176.528 174.600 -0.032 0.000 1.039 117 S CA 0.949 59.169 58.200 0.033 0.000 1.033 117 S CB -0.375 62.866 63.200 0.067 0.000 0.887 117 S HN 0.230 nan 8.310 nan 0.000 0.447 118 L N 0.879 122.102 121.223 0.000 0.000 2.083 118 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 118 L C 2.554 179.407 176.870 -0.029 0.000 1.083 118 L CA 1.303 56.127 54.840 -0.027 0.000 0.752 118 L CB -0.548 41.522 42.059 0.018 0.000 0.899 118 L HN 0.324 nan 8.230 nan 0.000 0.433 119 E N -0.445 119.745 120.200 -0.016 0.000 2.110 119 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 119 E C 2.335 178.898 176.600 -0.061 0.000 0.988 119 E CA 1.217 57.599 56.400 -0.029 0.000 0.804 119 E CB 0.042 29.731 29.700 -0.018 0.000 0.745 119 E HN 0.343 nan 8.360 nan 0.000 0.458 120 M N -0.045 119.516 119.600 -0.065 0.000 2.132 120 M HA -0.121 4.358 4.480 -0.001 0.000 0.263 120 M C 2.347 178.554 176.300 -0.155 0.000 1.065 120 M CA 1.257 56.495 55.300 -0.104 0.000 1.122 120 M CB -0.788 31.769 32.600 -0.072 0.000 1.365 120 M HN 0.196 nan 8.290 nan 0.000 0.411 121 L N -0.185 120.977 121.223 -0.103 0.000 2.042 121 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 121 L C 2.660 179.470 176.870 -0.099 0.000 1.076 121 L CA 1.480 56.291 54.840 -0.049 0.000 0.749 121 L CB -0.715 41.320 42.059 -0.039 0.000 0.893 121 L HN 0.416 nan 8.230 nan 0.000 0.432 122 Q N -0.129 119.622 119.800 -0.080 0.000 2.170 122 Q HA -0.233 4.106 4.340 -0.001 0.000 0.203 122 Q C 1.925 177.841 176.000 -0.141 0.000 0.976 122 Q CA 1.378 57.138 55.803 -0.071 0.000 0.858 122 Q CB 0.121 28.835 28.738 -0.039 0.000 0.907 122 Q HN 0.533 nan 8.270 nan 0.000 0.433 123 Q N -0.313 119.370 119.800 -0.196 0.000 2.365 123 Q HA 0.028 4.368 4.340 -0.001 0.000 0.203 123 Q C -0.437 175.319 176.000 -0.406 0.000 0.929 123 Q CA 0.144 55.809 55.803 -0.230 0.000 0.948 123 Q CB 0.456 29.087 28.738 -0.178 0.000 1.043 123 Q HN 0.212 nan 8.270 nan 0.000 0.505 124 K N 0.085 120.057 120.400 -0.713 0.000 3.160 124 K HA -0.205 4.115 4.320 -0.001 0.000 0.280 124 K C -0.612 175.163 176.600 -1.376 0.000 1.154 124 K CA 0.573 55.942 56.287 -1.531 0.000 0.822 124 K CB -1.196 30.748 32.500 -0.928 0.000 1.239 124 K HN 0.246 nan 8.250 nan 0.000 0.489 125 R N 0.403 120.445 120.500 -0.764 0.000 3.657 125 R HA 0.075 4.414 4.340 -0.001 0.000 0.220 125 R C 0.670 176.831 176.300 -0.232 0.000 1.548 125 R CA -0.263 55.584 56.100 -0.422 0.000 1.465 125 R CB -0.294 29.872 30.300 -0.223 0.000 1.330 125 R HN 0.291 nan 8.270 nan 0.000 0.707 126 W N 0.663 121.961 121.300 -0.004 0.000 2.335 126 W HA -0.199 4.461 4.660 -0.001 0.000 0.311 126 W C 1.273 177.802 176.519 0.017 0.000 1.213 126 W CA 0.328 57.680 57.345 0.010 0.000 1.274 126 W CB -0.060 29.419 29.460 0.031 0.000 1.148 126 W HN 0.351 nan 8.180 nan 0.000 0.498 127 D N 0.309 120.840 120.400 0.219 0.000 2.144 127 D HA -0.142 4.498 4.640 -0.001 0.000 0.200 127 D C 1.744 178.097 176.300 0.087 0.000 0.978 127 D CA 1.433 55.515 54.000 0.137 0.000 0.833 127 D CB -0.502 40.352 40.800 0.091 0.000 0.961 127 D HN 0.361 nan 8.370 nan 0.000 0.470 128 E N 0.592 120.823 120.200 0.051 0.000 2.152 128 E HA -0.017 4.333 4.350 -0.001 0.000 0.192 128 E C 2.092 178.715 176.600 0.039 0.000 0.983 128 E CA 0.743 57.159 56.400 0.027 0.000 0.818 128 E CB 0.032 29.730 29.700 -0.005 0.000 0.758 128 E HN 0.170 nan 8.360 nan 0.000 0.467 129 A N 1.593 124.443 122.820 0.050 0.000 1.902 129 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 129 A C 2.412 180.040 177.584 0.074 0.000 1.181 129 A CA 1.622 53.682 52.037 0.039 0.000 0.623 129 A CB -0.687 18.325 19.000 0.019 0.000 0.818 129 A HN 0.289 nan 8.150 nan 0.000 0.443 130 A N -0.510 122.381 122.820 0.119 0.000 1.908 130 A HA -0.027 4.293 4.320 -0.001 0.000 0.218 130 A C 2.245 179.883 177.584 0.090 0.000 1.181 130 A CA 1.891 54.011 52.037 0.139 0.000 0.627 130 A CB -0.969 18.119 19.000 0.146 0.000 0.818 130 A HN 0.392 nan 8.150 nan 0.000 0.445 131 V N 0.716 120.667 119.914 0.061 0.000 2.261 131 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 131 V C 2.337 178.453 176.094 0.037 0.000 1.047 131 V CA 2.317 64.633 62.300 0.027 0.000 1.015 131 V CB -1.096 30.740 31.823 0.022 0.000 0.642 131 V HN 0.556 nan 8.190 nan 0.000 0.446 132 N N 0.183 118.921 118.700 0.063 0.000 2.104 132 N HA -0.118 4.621 4.740 -0.001 0.000 0.190 132 N C 1.720 177.329 175.510 0.164 0.000 1.024 132 N CA 1.326 54.433 53.050 0.095 0.000 0.853 132 N CB -0.512 38.035 38.487 0.100 0.000 1.008 132 N HN 0.384 nan 8.380 nan 0.000 0.424 133 L N 0.109 121.443 121.223 0.185 0.000 2.079 133 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 133 L C 2.148 179.191 176.870 0.288 0.000 1.081 133 L CA 1.156 56.183 54.840 0.311 0.000 0.752 133 L CB -0.485 41.771 42.059 0.328 0.000 0.896 133 L HN 0.164 nan 8.230 nan 0.000 0.433 134 A N -0.598 122.259 122.820 0.062 0.000 2.121 134 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 134 A C 1.903 179.332 177.584 -0.258 0.000 1.154 134 A CA 1.151 53.021 52.037 -0.279 0.000 0.679 134 A CB -0.302 18.457 19.000 -0.402 0.000 0.795 134 A HN 0.453 nan 8.150 nan 0.000 0.458 135 E N 0.589 120.774 120.200 -0.025 0.000 2.437 135 E HA 0.060 4.410 4.350 -0.001 0.000 0.189 135 E C 0.346 177.019 176.600 0.122 0.000 1.054 135 E CA 0.167 56.577 56.400 0.016 0.000 0.874 135 E CB 0.178 29.899 29.700 0.034 0.000 1.011 135 E HN 0.718 nan 8.360 nan 0.000 0.474 136 S N -0.457 115.388 115.700 0.242 0.000 2.681 136 S HA 0.285 4.754 4.470 -0.001 0.000 0.270 136 S C 0.926 175.708 174.600 0.303 0.000 1.209 136 S CA -0.754 57.639 58.200 0.322 0.000 0.988 136 S CB 1.653 65.238 63.200 0.641 0.000 1.006 136 S HN 0.060 nan 8.310 nan 0.000 0.558 137 R N -0.948 119.710 120.500 0.265 0.000 2.148 137 R HA -0.011 4.329 4.340 -0.001 0.000 0.223 137 R C 1.915 178.408 176.300 0.321 0.000 1.088 137 R CA 1.166 57.405 56.100 0.231 0.000 0.985 137 R CB -0.315 30.080 30.300 0.159 0.000 0.880 137 R HN 0.857 nan 8.270 nan 0.000 0.451 138 W N 0.575 122.017 121.300 0.237 0.000 2.335 138 W HA -0.284 4.375 4.660 -0.000 0.000 0.311 138 W C 1.802 178.444 176.519 0.206 0.000 1.213 138 W CA 1.311 58.805 57.345 0.247 0.000 1.274 138 W CB -0.799 28.891 29.460 0.383 0.000 1.148 138 W HN 0.072 nan 8.180 nan 0.000 0.498 139 Y N 2.031 122.294 120.300 -0.062 0.000 2.165 139 Y HA -0.293 4.257 4.550 -0.001 0.000 0.286 139 Y C 2.287 178.085 175.900 -0.170 0.000 1.155 139 Y CA 2.621 60.524 58.100 -0.329 0.000 1.164 139 Y CB -0.825 37.543 38.460 -0.152 0.000 0.978 139 Y HN -0.062 nan 8.280 nan 0.000 0.513 140 N N 0.078 118.874 118.700 0.161 0.000 2.188 140 N HA -0.189 4.551 4.740 -0.001 0.000 0.184 140 N C 1.809 177.306 175.510 -0.022 0.000 1.018 140 N CA 1.343 54.441 53.050 0.081 0.000 0.858 140 N CB -0.452 38.109 38.487 0.124 0.000 0.989 140 N HN 0.557 nan 8.380 nan 0.000 0.426 141 Q N 0.065 119.864 119.800 -0.001 0.000 2.123 141 Q HA -0.035 4.304 4.340 -0.001 0.000 0.199 141 Q C -0.150 175.810 176.000 -0.068 0.000 0.966 141 Q CA 1.089 56.893 55.803 0.002 0.000 0.845 141 Q CB 0.280 29.070 28.738 0.087 0.000 0.907 141 Q HN 0.395 nan 8.270 nan 0.000 0.439 142 T N -2.405 112.042 114.554 -0.178 0.000 3.305 142 T HA 0.310 4.660 4.350 -0.001 0.000 0.348 142 T C -2.435 171.992 174.700 -0.455 0.000 1.394 142 T CA -1.575 60.390 62.100 -0.224 0.000 1.549 142 T CB 1.268 70.071 68.868 -0.108 0.000 0.962 142 T HN -0.004 nan 8.240 nan 0.000 0.609 143 P HA -0.076 nan 4.420 nan 0.000 0.218 143 P C 1.294 178.251 177.300 -0.572 0.000 1.149 143 P CA 0.927 63.559 63.100 -0.781 0.000 0.817 143 P CB 0.218 31.572 31.700 -0.576 0.000 0.785 144 N N -0.122 118.376 118.700 -0.337 0.000 2.135 144 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 144 N C 2.058 177.432 175.510 -0.228 0.000 1.027 144 N CA 0.873 53.781 53.050 -0.237 0.000 0.849 144 N CB -0.430 37.961 38.487 -0.160 0.000 1.002 144 N HN 0.147 nan 8.380 nan 0.000 0.425 145 R N 1.184 121.564 120.500 -0.200 0.000 2.073 145 R HA -0.054 4.286 4.340 -0.001 0.000 0.234 145 R C 2.206 178.416 176.300 -0.151 0.000 1.134 145 R CA 1.514 57.552 56.100 -0.104 0.000 0.952 145 R CB -0.231 30.064 30.300 -0.008 0.000 0.850 145 R HN 0.143 nan 8.270 nan 0.000 0.433 146 A N 0.836 123.394 122.820 -0.437 0.000 1.883 146 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 146 A C 2.009 179.418 177.584 -0.292 0.000 1.186 146 A CA 1.869 53.462 52.037 -0.740 0.000 0.624 146 A CB -0.654 17.492 19.000 -1.424 0.000 0.822 146 A HN 0.572 nan 8.150 nan 0.000 0.444 147 E N -0.005 120.037 120.200 -0.263 0.000 2.085 147 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 147 E C 2.187 178.765 176.600 -0.037 0.000 0.994 147 E CA 1.686 58.066 56.400 -0.034 0.000 0.801 147 E CB -0.187 29.479 29.700 -0.058 0.000 0.743 147 E HN 0.596 nan 8.360 nan 0.000 0.453 148 R N -0.336 120.095 120.500 -0.114 0.000 2.073 148 R HA -0.084 4.255 4.340 -0.001 0.000 0.234 148 R C 2.464 178.775 176.300 0.019 0.000 1.134 148 R CA 1.453 57.450 56.100 -0.173 0.000 0.952 148 R CB -0.451 29.581 30.300 -0.446 0.000 0.850 148 R HN 0.145 nan 8.270 nan 0.000 0.433 149 V N 1.495 121.488 119.914 0.132 0.000 2.343 149 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 149 V C 2.285 178.455 176.094 0.127 0.000 1.051 149 V CA 1.702 64.104 62.300 0.171 0.000 1.036 149 V CB -0.367 31.678 31.823 0.371 0.000 0.654 149 V HN 0.276 nan 8.190 nan 0.000 0.451 150 I N -0.163 120.565 120.570 0.263 0.000 2.226 150 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 150 I C 2.542 178.777 176.117 0.197 0.000 1.100 150 I CA 1.862 63.362 61.300 0.334 0.000 1.374 150 I CB -0.628 37.542 38.000 0.284 0.000 1.057 150 I HN 0.302 nan 8.210 nan 0.000 0.413 151 T N 0.009 114.621 114.554 0.096 0.000 2.759 151 T HA -0.173 4.177 4.350 -0.001 0.000 0.269 151 T C 1.866 176.567 174.700 0.002 0.000 1.042 151 T CA 1.992 64.118 62.100 0.044 0.000 1.140 151 T CB -0.305 68.565 68.868 0.004 0.000 0.864 151 T HN 0.390 nan 8.240 nan 0.000 0.455 152 T N 1.451 115.985 114.554 -0.034 0.000 2.788 152 T HA -0.018 4.332 4.350 -0.001 0.000 0.268 152 T C 1.496 176.054 174.700 -0.235 0.000 1.044 152 T CA 0.888 62.889 62.100 -0.166 0.000 1.139 152 T CB -0.392 68.355 68.868 -0.202 0.000 0.867 152 T HN 0.284 nan 8.240 nan 0.000 0.454 153 F N 1.229 121.130 119.950 -0.081 0.000 2.206 153 F HA 0.147 4.674 4.527 -0.001 0.000 0.298 153 F C 2.503 178.186 175.800 -0.195 0.000 1.090 153 F CA 0.426 58.346 58.000 -0.134 0.000 1.323 153 F CB -0.389 38.624 39.000 0.022 0.000 1.028 153 F HN -0.013 nan 8.300 nan 0.000 0.492 154 R N -0.019 120.548 120.500 0.112 0.000 2.066 154 R HA -0.136 4.204 4.340 -0.001 0.000 0.232 154 R C 2.240 178.491 176.300 -0.082 0.000 1.131 154 R CA 2.087 58.232 56.100 0.075 0.000 0.955 154 R CB -0.426 29.935 30.300 0.102 0.000 0.851 154 R HN 0.381 nan 8.270 nan 0.000 0.432 155 T N -4.057 110.424 114.554 -0.121 0.000 3.044 155 T HA 0.172 4.522 4.350 -0.001 0.000 0.255 155 T C 1.329 175.872 174.700 -0.260 0.000 1.073 155 T CA 0.647 62.657 62.100 -0.150 0.000 1.125 155 T CB 0.463 69.280 68.868 -0.084 0.000 0.908 155 T HN 0.432 nan 8.240 nan 0.000 0.480 156 G N 1.683 110.274 108.800 -0.348 0.000 2.153 156 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.252 156 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.252 156 G C 0.255 174.942 174.900 -0.356 0.000 0.994 156 G CA 0.844 45.696 45.100 -0.413 0.000 0.698 156 G HN 1.247 nan 8.290 nan 0.000 0.521 157 T N -4.658 109.723 114.554 -0.288 0.000 2.910 157 T HA 0.582 4.931 4.350 -0.001 0.000 0.287 157 T C 0.460 175.021 174.700 -0.232 0.000 1.050 157 T CA -0.481 61.476 62.100 -0.239 0.000 1.011 157 T CB 1.357 70.180 68.868 -0.076 0.000 1.195 157 T HN 0.272 nan 8.240 nan 0.000 0.540 158 W N 0.241 121.541 121.300 -0.001 0.000 3.400 158 W HA 0.236 4.896 4.660 -0.001 0.000 0.347 158 W C 0.937 177.513 176.519 0.094 0.000 1.218 158 W CA -0.559 56.818 57.345 0.053 0.000 1.837 158 W CB 0.085 29.558 29.460 0.022 0.000 1.067 158 W HN 0.737 nan 8.180 nan 0.000 0.701 159 D N 0.703 121.238 120.400 0.226 0.000 2.149 159 D HA -0.203 4.436 4.640 -0.001 0.000 0.198 159 D C 2.239 178.604 176.300 0.108 0.000 0.990 159 D CA 1.644 55.730 54.000 0.144 0.000 0.839 159 D CB -0.495 40.343 40.800 0.064 0.000 0.948 159 D HN 0.175 nan 8.370 nan 0.000 0.460 160 A N -0.525 122.347 122.820 0.087 0.000 2.121 160 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 160 A C 1.346 178.787 177.584 -0.238 0.000 1.154 160 A CA 0.850 52.829 52.037 -0.098 0.000 0.679 160 A CB -0.607 18.276 19.000 -0.195 0.000 0.795 160 A HN 0.287 nan 8.150 nan 0.000 0.458 161 Y N 0.258 120.606 120.300 0.080 0.000 2.458 161 Y HA 0.128 4.678 4.550 -0.001 0.000 0.256 161 Y C 1.213 177.114 175.900 0.002 0.000 1.159 161 Y CA -0.041 58.083 58.100 0.041 0.000 1.261 161 Y CB -0.119 38.382 38.460 0.069 0.000 1.119 161 Y HN 0.442 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.473 120.400 0.122 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.326 56.287 0.064 0.000 0.838 162 K CB 0.000 32.545 32.500 0.076 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543