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 1cu0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGMLR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI 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 0.000 175.794 176.300 -0.843 0.000 1.140 1 M CA 0.000 54.829 55.300 -0.784 0.000 0.988 1 M CB 0.000 31.834 32.600 -1.277 0.000 1.302 2 N N 1.665 119.941 118.700 -0.706 0.000 3.243 2 N HA 0.495 5.235 4.740 -0.001 0.000 0.280 2 N C -0.197 175.137 175.510 -0.294 0.000 1.545 2 N CA -0.649 52.166 53.050 -0.392 0.000 0.854 2 N CB 0.325 38.760 38.487 -0.086 0.000 1.612 2 N HN 0.614 nan 8.380 nan 0.000 0.577 3 I N -0.266 120.253 120.570 -0.084 0.000 2.163 3 I HA -0.006 4.163 4.170 -0.001 0.000 0.243 3 I C 1.307 177.295 176.117 -0.215 0.000 1.085 3 I CA 1.367 62.573 61.300 -0.156 0.000 1.347 3 I CB -0.658 37.211 38.000 -0.218 0.000 1.044 3 I HN 0.613 nan 8.210 nan 0.000 0.408 4 F N 0.952 120.832 119.950 -0.118 0.000 2.095 4 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 4 F C 2.532 178.402 175.800 0.117 0.000 1.104 4 F CA 1.991 59.985 58.000 -0.010 0.000 1.232 4 F CB -0.740 38.220 39.000 -0.066 0.000 0.987 4 F HN 0.134 nan 8.300 nan 0.000 0.475 5 E N -0.260 120.027 120.200 0.144 0.000 2.072 5 E HA -0.254 4.095 4.350 -0.001 0.000 0.191 5 E C 2.231 178.783 176.600 -0.080 0.000 0.985 5 E CA 1.314 57.716 56.400 0.004 0.000 0.801 5 E CB -0.280 29.338 29.700 -0.137 0.000 0.750 5 E HN 0.388 nan 8.360 nan 0.000 0.452 6 M N 0.529 120.004 119.600 -0.208 0.000 2.117 6 M HA -0.185 4.294 4.480 -0.001 0.000 0.262 6 M C 1.968 178.190 176.300 -0.129 0.000 1.065 6 M CA 1.535 56.647 55.300 -0.314 0.000 1.114 6 M CB 0.047 32.421 32.600 -0.377 0.000 1.361 6 M HN 0.134 nan 8.290 nan 0.000 0.408 7 L N -0.438 120.735 121.223 -0.084 0.000 2.179 7 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 7 L C 2.555 179.360 176.870 -0.108 0.000 1.096 7 L CA 0.634 55.413 54.840 -0.103 0.000 0.779 7 L CB -0.532 41.386 42.059 -0.234 0.000 0.922 7 L HN 0.297 nan 8.230 nan 0.000 0.443 8 R N 0.985 121.454 120.500 -0.051 0.000 2.120 8 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 8 R C 1.904 178.168 176.300 -0.060 0.000 1.123 8 R CA 1.618 57.632 56.100 -0.144 0.000 0.975 8 R CB -0.550 29.727 30.300 -0.039 0.000 0.866 8 R HN 0.282 nan 8.270 nan 0.000 0.446 9 I N 0.293 120.868 120.570 0.008 0.000 2.233 9 I HA -0.204 3.965 4.170 -0.001 0.000 0.243 9 I C 1.512 177.678 176.117 0.081 0.000 1.093 9 I CA 1.522 62.862 61.300 0.066 0.000 1.380 9 I CB -0.261 37.837 38.000 0.164 0.000 1.067 9 I HN 0.138 nan 8.210 nan 0.000 0.413 10 D N 0.241 120.710 120.400 0.116 0.000 2.183 10 D HA -0.126 4.513 4.640 -0.001 0.000 0.203 10 D C 2.093 178.446 176.300 0.087 0.000 0.969 10 D CA 1.015 55.091 54.000 0.127 0.000 0.842 10 D CB 0.032 40.940 40.800 0.179 0.000 0.957 10 D HN 0.251 nan 8.370 nan 0.000 0.484 11 E N -0.272 119.957 120.200 0.048 0.000 2.201 11 E HA 0.226 4.576 4.350 -0.001 0.000 0.193 11 E C 1.292 177.901 176.600 0.016 0.000 0.957 11 E CA 0.651 57.090 56.400 0.066 0.000 0.858 11 E CB 0.352 30.075 29.700 0.039 0.000 0.816 11 E HN 0.203 nan 8.360 nan 0.000 0.475 12 G N 0.877 109.652 108.800 -0.041 0.000 2.681 12 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.220 12 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.220 12 G C -1.145 173.704 174.900 -0.085 0.000 1.353 12 G CA -0.195 44.865 45.100 -0.067 0.000 0.872 12 G HN 0.221 nan 8.290 nan 0.000 0.557 13 L N -0.282 120.892 121.223 -0.082 0.000 2.528 13 L HA 0.865 5.204 4.340 -0.001 0.000 0.267 13 L C -0.385 176.457 176.870 -0.048 0.000 0.961 13 L CA -0.650 54.158 54.840 -0.053 0.000 0.866 13 L CB 1.769 43.796 42.059 -0.053 0.000 1.248 13 L HN 0.828 nan 8.230 nan 0.000 0.404 14 R N 5.291 125.799 120.500 0.013 0.000 2.532 14 R HA 0.509 4.848 4.340 -0.001 0.000 0.297 14 R C 0.218 176.597 176.300 0.131 0.000 0.984 14 R CA -0.686 55.429 56.100 0.025 0.000 0.884 14 R CB 1.964 32.187 30.300 -0.128 0.000 1.182 14 R HN 0.691 nan 8.270 nan 0.000 0.442 15 L N 1.334 122.607 121.223 0.083 0.000 2.591 15 L HA 0.127 4.466 4.340 -0.001 0.000 0.228 15 L C 0.390 177.320 176.870 0.099 0.000 1.133 15 L CA 0.588 55.478 54.840 0.083 0.000 0.880 15 L CB -0.176 41.911 42.059 0.047 0.000 1.033 15 L HN 0.342 nan 8.230 nan 0.000 0.450 16 K N 0.810 121.292 120.400 0.136 0.000 2.316 16 K HA 0.406 4.725 4.320 -0.001 0.000 0.251 16 K C -0.328 176.400 176.600 0.213 0.000 0.934 16 K CA -0.649 55.717 56.287 0.131 0.000 0.802 16 K CB 1.266 33.824 32.500 0.096 0.000 1.171 16 K HN -0.115 nan 8.250 nan 0.000 0.426 17 I N 5.195 125.847 120.570 0.136 0.000 2.919 17 I HA -0.058 4.111 4.170 -0.001 0.000 0.303 17 I C 0.040 176.304 176.117 0.245 0.000 1.221 17 I CA 0.643 62.015 61.300 0.120 0.000 1.444 17 I CB -0.336 37.667 38.000 0.005 0.000 1.331 17 I HN 0.687 nan 8.210 nan 0.000 0.572 18 Y N 3.972 124.381 120.300 0.182 0.000 2.689 18 Y HA 0.616 5.165 4.550 -0.001 0.000 0.333 18 Y C -1.274 174.745 175.900 0.200 0.000 1.190 18 Y CA -1.595 56.609 58.100 0.173 0.000 1.063 18 Y CB 0.965 39.484 38.460 0.099 0.000 1.294 18 Y HN 0.290 nan 8.280 nan 0.000 0.466 19 K N 2.140 122.688 120.400 0.246 0.000 2.156 19 K HA 0.237 4.557 4.320 -0.001 0.000 0.271 19 K C -0.869 175.821 176.600 0.150 0.000 0.995 19 K CA -0.807 55.494 56.287 0.024 0.000 0.890 19 K CB 1.257 33.697 32.500 -0.099 0.000 1.073 19 K HN 0.832 nan 8.250 nan 0.000 0.454 20 D N 0.493 120.905 120.400 0.021 0.000 2.398 20 D HA -0.087 4.553 4.640 -0.001 0.000 0.264 20 D C 1.129 177.454 176.300 0.043 0.000 1.263 20 D CA -0.177 53.900 54.000 0.128 0.000 1.037 20 D CB -0.045 40.825 40.800 0.116 0.000 1.101 20 D HN 0.569 nan 8.370 nan 0.000 0.551 21 T N -3.356 111.231 114.554 0.055 0.000 3.007 21 T HA -0.084 4.265 4.350 -0.001 0.000 0.270 21 T C 1.039 175.698 174.700 -0.069 0.000 1.107 21 T CA 0.764 62.869 62.100 0.009 0.000 1.118 21 T CB -0.212 68.677 68.868 0.035 0.000 0.889 21 T HN 0.397 nan 8.240 nan 0.000 0.506 22 E N 0.700 120.808 120.200 -0.153 0.000 2.472 22 E HA 0.237 4.587 4.350 -0.001 0.000 0.196 22 E C 1.594 177.835 176.600 -0.599 0.000 1.033 22 E CA 0.554 56.737 56.400 -0.361 0.000 0.886 22 E CB 0.313 29.737 29.700 -0.460 0.000 0.944 22 E HN 0.722 nan 8.360 nan 0.000 0.492 23 G N 1.188 109.722 108.800 -0.443 0.000 2.141 23 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.231 23 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.231 23 G C -0.099 174.521 174.900 -0.467 0.000 0.984 23 G CA -0.110 44.749 45.100 -0.401 0.000 0.660 23 G HN 0.254 nan 8.290 nan 0.000 0.525 24 Y N -0.512 119.678 120.300 -0.183 0.000 2.320 24 Y HA 0.550 5.100 4.550 -0.001 0.000 0.324 24 Y C 1.010 176.749 175.900 -0.269 0.000 1.190 24 Y CA -1.261 56.697 58.100 -0.237 0.000 1.215 24 Y CB 0.737 39.118 38.460 -0.131 0.000 1.221 24 Y HN 0.163 nan 8.280 nan 0.000 0.486 25 Y N 1.822 122.173 120.300 0.086 0.000 2.569 25 Y HA 0.117 4.667 4.550 -0.001 0.000 0.332 25 Y C 0.420 176.222 175.900 -0.163 0.000 1.120 25 Y CA 0.249 58.312 58.100 -0.061 0.000 1.416 25 Y CB 0.356 38.799 38.460 -0.029 0.000 1.210 25 Y HN 0.535 nan 8.280 nan 0.000 0.528 26 T N 5.016 119.443 114.554 -0.212 0.000 2.883 26 T HA 0.688 5.037 4.350 -0.001 0.000 0.296 26 T C -1.186 173.215 174.700 -0.498 0.000 1.117 26 T CA -0.734 61.106 62.100 -0.433 0.000 1.006 26 T CB 2.131 70.582 68.868 -0.696 0.000 1.191 26 T HN 0.548 nan 8.240 nan 0.000 0.508 27 I N -0.467 120.011 120.570 -0.154 0.000 3.066 27 I HA 0.565 4.735 4.170 -0.001 0.000 0.307 27 I C 0.455 176.741 176.117 0.281 0.000 1.366 27 I CA 0.242 61.605 61.300 0.105 0.000 0.972 27 I CB 1.589 39.659 38.000 0.118 0.000 1.307 27 I HN 0.916 nan 8.210 nan 0.000 0.470 28 G N 4.339 113.317 108.800 0.297 0.000 2.531 28 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.274 28 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.274 28 G C -0.220 174.795 174.900 0.191 0.000 1.159 28 G CA 0.305 45.528 45.100 0.204 0.000 0.969 28 G HN 0.738 nan 8.290 nan 0.000 0.554 29 I N 2.635 123.270 120.570 0.108 0.000 2.373 29 I HA 0.498 4.667 4.170 -0.001 0.000 0.287 29 I C 1.355 177.599 176.117 0.211 0.000 1.124 29 I CA 0.940 62.214 61.300 -0.043 0.000 1.273 29 I CB 0.305 37.934 38.000 -0.619 0.000 1.578 29 I HN 1.889 nan 8.210 nan 0.000 0.572 30 G N 2.322 111.314 108.800 0.319 0.000 2.198 30 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.257 30 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.257 30 G C 0.118 175.171 174.900 0.256 0.000 1.042 30 G CA -0.109 45.212 45.100 0.369 0.000 0.791 30 G HN 0.726 nan 8.290 nan 0.000 0.502 31 H N -0.229 118.927 119.070 0.143 0.000 2.911 31 H HA 0.538 5.093 4.556 -0.001 0.000 0.273 31 H C 0.779 176.095 175.328 -0.020 0.000 1.157 31 H CA -0.784 55.295 56.048 0.051 0.000 1.402 31 H CB 0.306 30.125 29.762 0.094 0.000 1.463 31 H HN 0.418 nan 8.280 nan 0.000 0.475 32 L N 5.265 126.190 121.223 -0.497 0.000 2.540 32 L HA 0.003 4.343 4.340 -0.001 0.000 0.276 32 L C -0.091 176.513 176.870 -0.442 0.000 1.212 32 L CA 0.550 55.163 54.840 -0.378 0.000 0.893 32 L CB 0.326 42.230 42.059 -0.257 0.000 1.138 32 L HN 0.863 nan 8.230 nan 0.000 0.491 33 L N 3.004 124.119 121.223 -0.180 0.000 2.362 33 L HA 0.275 4.614 4.340 -0.001 0.000 0.204 33 L C 0.750 177.584 176.870 -0.061 0.000 1.060 33 L CA 0.555 55.346 54.840 -0.081 0.000 0.827 33 L CB 0.120 42.196 42.059 0.028 0.000 1.027 33 L HN 0.769 nan 8.230 nan 0.000 0.474 34 T N -1.678 112.858 114.554 -0.030 0.000 2.885 34 T HA 0.217 4.566 4.350 -0.001 0.000 0.322 34 T C -0.270 174.360 174.700 -0.116 0.000 1.387 34 T CA -0.638 61.436 62.100 -0.045 0.000 1.041 34 T CB 1.562 70.453 68.868 0.038 0.000 1.287 34 T HN -0.031 nan 8.240 nan 0.000 0.491 35 K N 1.204 121.456 120.400 -0.246 0.000 2.444 35 K HA 0.169 4.489 4.320 -0.001 0.000 0.193 35 K C 0.918 177.473 176.600 -0.074 0.000 1.024 35 K CA -0.089 55.931 56.287 -0.445 0.000 1.077 35 K CB 0.319 32.416 32.500 -0.673 0.000 0.833 35 K HN 0.414 nan 8.250 nan 0.000 0.517 36 S N 1.685 117.393 115.700 0.014 0.000 2.576 36 S HA 0.120 4.590 4.470 -0.001 0.000 0.276 36 S C -1.841 172.861 174.600 0.169 0.000 1.339 36 S CA -1.427 56.824 58.200 0.085 0.000 1.039 36 S CB 0.823 64.069 63.200 0.076 0.000 0.902 36 S HN -0.076 nan 8.310 nan 0.000 0.516 37 P HA 0.099 nan 4.420 nan 0.000 0.236 37 P C -0.033 177.419 177.300 0.253 0.000 1.177 37 P CA 0.283 63.462 63.100 0.133 0.000 0.773 37 P CB 0.091 31.839 31.700 0.080 0.000 0.878 38 S N 0.253 116.099 115.700 0.243 0.000 2.452 38 S HA 0.207 4.677 4.470 -0.001 0.000 0.284 38 S C 0.971 175.654 174.600 0.139 0.000 1.171 38 S CA -0.652 57.658 58.200 0.184 0.000 1.064 38 S CB 0.046 63.295 63.200 0.080 0.000 0.967 38 S HN -0.133 nan 8.310 nan 0.000 0.484 39 L N 6.034 127.256 121.223 -0.001 0.000 2.275 39 L HA 0.094 4.433 4.340 -0.001 0.000 0.215 39 L C 1.666 178.388 176.870 -0.246 0.000 1.119 39 L CA 1.669 56.261 54.840 -0.414 0.000 0.790 39 L CB -0.515 41.369 42.059 -0.292 0.000 0.919 39 L HN 0.593 nan 8.230 nan 0.000 0.443 40 N N 0.145 118.785 118.700 -0.101 0.000 2.171 40 N HA -0.054 4.686 4.740 -0.001 0.000 0.184 40 N C 1.905 177.377 175.510 -0.062 0.000 1.021 40 N CA 1.431 54.440 53.050 -0.070 0.000 0.854 40 N CB -0.443 38.026 38.487 -0.031 0.000 0.994 40 N HN 0.465 nan 8.380 nan 0.000 0.426 41 A N 0.863 123.660 122.820 -0.038 0.000 1.917 41 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 41 A C 2.297 179.858 177.584 -0.037 0.000 1.182 41 A CA 2.181 54.208 52.037 -0.017 0.000 0.633 41 A CB -0.900 18.113 19.000 0.021 0.000 0.819 41 A HN 0.332 nan 8.150 nan 0.000 0.448 42 A N -0.676 122.086 122.820 -0.097 0.000 1.929 42 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 42 A C 2.092 179.606 177.584 -0.117 0.000 1.176 42 A CA 1.750 53.710 52.037 -0.128 0.000 0.628 42 A CB -0.361 18.428 19.000 -0.351 0.000 0.816 42 A HN 0.518 nan 8.150 nan 0.000 0.444 43 K N -0.256 120.059 120.400 -0.142 0.000 2.097 43 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 43 K C 2.447 179.018 176.600 -0.048 0.000 1.049 43 K CA 1.343 57.576 56.287 -0.090 0.000 0.933 43 K CB -0.149 32.298 32.500 -0.087 0.000 0.717 43 K HN 0.484 nan 8.250 nan 0.000 0.442 44 S N 0.833 116.508 115.700 -0.041 0.000 2.345 44 S HA -0.149 4.321 4.470 -0.001 0.000 0.220 44 S C 1.834 176.429 174.600 -0.009 0.000 1.031 44 S CA 1.106 59.294 58.200 -0.021 0.000 0.996 44 S CB -0.128 63.061 63.200 -0.018 0.000 0.882 44 S HN 0.177 nan 8.310 nan 0.000 0.445 45 E N 0.879 121.076 120.200 -0.005 0.000 2.118 45 E HA -0.121 4.228 4.350 -0.001 0.000 0.195 45 E C 2.057 178.674 176.600 0.028 0.000 0.992 45 E CA 0.876 57.284 56.400 0.014 0.000 0.804 45 E CB -0.634 29.075 29.700 0.014 0.000 0.741 45 E HN 0.471 nan 8.360 nan 0.000 0.458 46 L N 1.874 123.106 121.223 0.015 0.000 1.989 46 L HA -0.192 4.147 4.340 -0.001 0.000 0.211 46 L C 1.553 178.429 176.870 0.010 0.000 1.071 46 L CA 2.002 56.855 54.840 0.022 0.000 0.749 46 L CB -0.628 41.434 42.059 0.006 0.000 0.890 46 L HN -0.071 nan 8.230 nan 0.000 0.431 47 D N -0.504 119.896 120.400 -0.000 0.000 2.144 47 D HA -0.223 4.416 4.640 -0.001 0.000 0.199 47 D C 2.152 178.452 176.300 0.001 0.000 0.984 47 D CA 1.369 55.367 54.000 -0.002 0.000 0.834 47 D CB -0.095 40.702 40.800 -0.006 0.000 0.955 47 D HN 0.412 nan 8.370 nan 0.000 0.465 48 K N 0.679 121.081 120.400 0.004 0.000 2.057 48 K HA -0.094 4.226 4.320 -0.001 0.000 0.207 48 K C 1.994 178.598 176.600 0.008 0.000 1.049 48 K CA 1.347 57.638 56.287 0.006 0.000 0.931 48 K CB -0.068 32.438 32.500 0.009 0.000 0.714 48 K HN 0.026 nan 8.250 nan 0.000 0.440 49 A N 1.008 123.836 122.820 0.013 0.000 1.933 49 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 49 A C 1.942 179.514 177.584 -0.020 0.000 1.175 49 A CA 1.329 53.366 52.037 -0.000 0.000 0.628 49 A CB -0.342 18.657 19.000 -0.001 0.000 0.814 49 A HN 0.331 nan 8.150 nan 0.000 0.444 50 I N -1.727 118.835 120.570 -0.013 0.000 3.035 50 I HA 0.132 4.301 4.170 -0.001 0.000 0.271 50 I C 1.765 177.877 176.117 -0.007 0.000 1.190 50 I CA 1.251 62.543 61.300 -0.013 0.000 1.472 50 I CB -1.420 36.575 38.000 -0.008 0.000 1.116 50 I HN 0.519 nan 8.210 nan 0.000 0.443 51 G N 2.966 111.764 108.800 -0.004 0.000 2.171 51 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.238 51 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.238 51 G C 0.342 175.241 174.900 -0.002 0.000 1.039 51 G CA 0.490 45.589 45.100 -0.003 0.000 0.759 51 G HN 0.617 nan 8.290 nan 0.000 0.501 52 R N -2.073 118.425 120.500 -0.002 0.000 2.712 52 R HA 0.497 4.836 4.340 -0.001 0.000 0.272 52 R C -1.184 175.115 176.300 -0.002 0.000 1.032 52 R CA -0.981 55.118 56.100 -0.002 0.000 0.874 52 R CB 0.257 30.557 30.300 -0.001 0.000 1.256 52 R HN 0.017 nan 8.270 nan 0.000 0.468 53 N N 0.675 119.374 118.700 -0.003 0.000 2.415 53 N HA 0.065 4.804 4.740 -0.001 0.000 0.250 53 N C 0.581 176.090 175.510 -0.003 0.000 1.127 53 N CA 0.314 53.362 53.050 -0.004 0.000 0.945 53 N CB 1.368 39.853 38.487 -0.004 0.000 1.196 53 N HN 0.679 nan 8.380 nan 0.000 0.499 54 T N -0.063 114.489 114.554 -0.004 0.000 3.033 54 T HA 0.090 4.440 4.350 -0.001 0.000 0.248 54 T C 0.875 175.574 174.700 -0.002 0.000 1.040 54 T CA 0.087 62.187 62.100 -0.001 0.000 1.133 54 T CB -0.014 68.855 68.868 0.001 0.000 0.895 54 T HN 0.473 nan 8.240 nan 0.000 0.465 55 N N 0.688 119.383 118.700 -0.008 0.000 2.829 55 N HA -0.134 4.606 4.740 -0.001 0.000 0.250 55 N C 0.905 176.409 175.510 -0.010 0.000 1.090 55 N CA 1.536 54.580 53.050 -0.010 0.000 0.781 55 N CB -1.551 36.933 38.487 -0.005 0.000 1.124 55 N HN 1.197 nan 8.380 nan 0.000 0.559 56 G N -2.786 106.006 108.800 -0.012 0.000 2.157 56 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.248 56 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.248 56 G C -0.175 174.735 174.900 0.017 0.000 0.979 56 G CA 0.348 45.442 45.100 -0.011 0.000 0.650 56 G HN 0.854 nan 8.290 nan 0.000 0.529 57 V N 1.728 121.653 119.914 0.019 0.000 2.709 57 V HA 0.785 4.905 4.120 -0.001 0.000 0.308 57 V C 0.361 176.471 176.094 0.027 0.000 1.062 57 V CA -0.407 61.911 62.300 0.030 0.000 0.901 57 V CB 1.977 33.815 31.823 0.024 0.000 1.003 57 V HN 0.773 nan 8.190 nan 0.000 0.425 58 I N 0.876 121.467 120.570 0.035 0.000 3.108 58 I HA 0.868 5.037 4.170 -0.001 0.000 0.312 58 I C 0.290 176.424 176.117 0.029 0.000 1.095 58 I CA -0.610 60.707 61.300 0.029 0.000 1.000 58 I CB 2.534 40.553 38.000 0.032 0.000 1.229 58 I HN 0.666 nan 8.210 nan 0.000 0.454 59 T N -0.698 113.869 114.554 0.023 0.000 2.816 59 T HA 0.260 4.609 4.350 -0.001 0.000 0.282 59 T C 0.807 175.523 174.700 0.027 0.000 0.993 59 T CA -0.372 61.741 62.100 0.021 0.000 0.994 59 T CB 1.546 70.423 68.868 0.016 0.000 1.025 59 T HN 0.910 nan 8.240 nan 0.000 0.529 60 K N 0.030 120.445 120.400 0.025 0.000 2.097 60 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 60 K C 1.411 178.033 176.600 0.036 0.000 1.049 60 K CA 1.742 58.046 56.287 0.029 0.000 0.933 60 K CB -0.333 32.179 32.500 0.020 0.000 0.717 60 K HN 0.614 nan 8.250 nan 0.000 0.442 61 D N 0.682 121.098 120.400 0.027 0.000 2.144 61 D HA -0.126 4.513 4.640 -0.001 0.000 0.200 61 D C 1.609 177.930 176.300 0.035 0.000 0.978 61 D CA 1.055 55.072 54.000 0.028 0.000 0.833 61 D CB 0.043 40.852 40.800 0.016 0.000 0.961 61 D HN 0.328 nan 8.370 nan 0.000 0.470 62 E N 0.204 120.422 120.200 0.029 0.000 2.077 62 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 62 E C 2.079 178.700 176.600 0.035 0.000 0.989 62 E CA 0.964 57.378 56.400 0.024 0.000 0.800 62 E CB -0.052 29.658 29.700 0.017 0.000 0.746 62 E HN 0.215 nan 8.360 nan 0.000 0.452 63 A N 1.141 123.992 122.820 0.052 0.000 1.902 63 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 63 A C 1.914 179.581 177.584 0.139 0.000 1.181 63 A CA 1.622 53.706 52.037 0.079 0.000 0.623 63 A CB -0.387 18.655 19.000 0.070 0.000 0.818 63 A HN 0.156 nan 8.150 nan 0.000 0.443 64 E N -0.870 119.411 120.200 0.135 0.000 2.208 64 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 64 E C 2.019 178.733 176.600 0.190 0.000 0.988 64 E CA 1.113 57.638 56.400 0.209 0.000 0.828 64 E CB -0.001 29.781 29.700 0.138 0.000 0.763 64 E HN 0.685 nan 8.360 nan 0.000 0.478 65 K N 0.694 121.160 120.400 0.110 0.000 2.103 65 K HA -0.080 4.240 4.320 -0.001 0.000 0.204 65 K C 1.925 178.580 176.600 0.091 0.000 1.052 65 K CA 0.658 56.993 56.287 0.079 0.000 0.945 65 K CB 0.044 32.566 32.500 0.036 0.000 0.722 65 K HN 0.069 nan 8.250 nan 0.000 0.443 66 L N 0.439 121.705 121.223 0.070 0.000 2.042 66 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 66 L C 2.402 179.394 176.870 0.204 0.000 1.076 66 L CA 1.495 56.342 54.840 0.011 0.000 0.749 66 L CB -0.500 41.450 42.059 -0.182 0.000 0.893 66 L HN 0.263 nan 8.230 nan 0.000 0.432 67 F N 0.887 120.915 119.950 0.129 0.000 2.095 67 F HA -0.287 4.240 4.527 -0.001 0.000 0.298 67 F C 2.541 178.517 175.800 0.293 0.000 1.104 67 F CA 1.322 59.471 58.000 0.249 0.000 1.232 67 F CB -0.055 39.086 39.000 0.235 0.000 0.987 67 F HN 0.157 nan 8.300 nan 0.000 0.475 68 N N 0.644 119.461 118.700 0.194 0.000 2.069 68 N HA -0.230 4.509 4.740 -0.001 0.000 0.191 68 N C 1.737 177.309 175.510 0.103 0.000 1.031 68 N CA 1.745 54.871 53.050 0.126 0.000 0.852 68 N CB -0.599 37.936 38.487 0.079 0.000 1.018 68 N HN 0.529 nan 8.380 nan 0.000 0.423 69 Q N 0.314 120.178 119.800 0.106 0.000 2.084 69 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 69 Q C 1.164 177.227 176.000 0.106 0.000 0.978 69 Q CA 1.232 57.086 55.803 0.085 0.000 0.844 69 Q CB -0.010 28.766 28.738 0.064 0.000 0.898 69 Q HN 0.356 nan 8.270 nan 0.000 0.426 70 D N -0.237 120.273 120.400 0.183 0.000 2.144 70 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 70 D C 1.962 178.397 176.300 0.225 0.000 0.978 70 D CA 0.809 54.944 54.000 0.224 0.000 0.833 70 D CB -0.157 40.856 40.800 0.354 0.000 0.961 70 D HN 0.051 nan 8.370 nan 0.000 0.470 71 V N 1.049 121.044 119.914 0.134 0.000 2.295 71 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 71 V C 2.140 178.211 176.094 -0.037 0.000 1.049 71 V CA 1.880 64.138 62.300 -0.069 0.000 1.024 71 V CB -0.475 30.971 31.823 -0.628 0.000 0.648 71 V HN 0.080 nan 8.190 nan 0.000 0.447 72 D N 0.122 120.522 120.400 -0.000 0.000 2.104 72 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 72 D C 2.123 178.425 176.300 0.002 0.000 0.994 72 D CA 1.640 55.646 54.000 0.010 0.000 0.830 72 D CB -0.187 40.634 40.800 0.036 0.000 0.959 72 D HN 0.377 nan 8.370 nan 0.000 0.452 73 A N 0.375 123.206 122.820 0.019 0.000 1.902 73 A HA -0.007 4.312 4.320 -0.001 0.000 0.217 73 A C 2.353 179.931 177.584 -0.010 0.000 1.181 73 A CA 2.282 54.322 52.037 0.005 0.000 0.623 73 A CB -1.088 17.921 19.000 0.015 0.000 0.818 73 A HN 0.325 nan 8.150 nan 0.000 0.443 74 A N -0.456 122.369 122.820 0.010 0.000 1.858 74 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 74 A C 2.251 179.806 177.584 -0.049 0.000 1.190 74 A CA 1.930 53.970 52.037 0.006 0.000 0.617 74 A CB -1.096 17.965 19.000 0.101 0.000 0.827 74 A HN 0.424 nan 8.150 nan 0.000 0.443 75 V N -0.180 119.694 119.914 -0.067 0.000 2.255 75 V HA -0.312 3.808 4.120 -0.001 0.000 0.247 75 V C 2.638 178.639 176.094 -0.155 0.000 1.051 75 V CA 2.453 64.669 62.300 -0.140 0.000 1.018 75 V CB -0.866 30.892 31.823 -0.110 0.000 0.641 75 V HN 0.539 nan 8.190 nan 0.000 0.445 76 R N -0.017 120.429 120.500 -0.090 0.000 2.091 76 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 76 R C 2.462 178.716 176.300 -0.077 0.000 1.136 76 R CA 1.613 57.668 56.100 -0.074 0.000 0.959 76 R CB -0.922 29.355 30.300 -0.040 0.000 0.856 76 R HN 0.626 nan 8.270 nan 0.000 0.437 77 G N 0.574 109.333 108.800 -0.067 0.000 2.446 77 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.217 77 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.217 77 G C 1.405 176.258 174.900 -0.079 0.000 1.168 77 G CA 0.861 45.925 45.100 -0.060 0.000 0.771 77 G HN 0.152 nan 8.290 nan 0.000 0.551 78 M N -0.009 119.522 119.600 -0.116 0.000 2.082 78 M HA -0.042 4.437 4.480 -0.001 0.000 0.258 78 M C 2.641 178.848 176.300 -0.155 0.000 1.069 78 M CA 1.259 56.469 55.300 -0.150 0.000 1.102 78 M CB -0.618 31.804 32.600 -0.297 0.000 1.336 78 M HN 0.181 nan 8.290 nan 0.000 0.404 79 L N -0.728 120.383 121.223 -0.186 0.000 2.362 79 L HA -0.151 4.189 4.340 -0.001 0.000 0.219 79 L C 2.156 178.986 176.870 -0.067 0.000 1.134 79 L CA 0.801 55.557 54.840 -0.140 0.000 0.807 79 L CB -0.410 41.568 42.059 -0.135 0.000 0.927 79 L HN 0.310 nan 8.230 nan 0.000 0.447 80 R N -0.696 119.769 120.500 -0.059 0.000 2.334 80 R HA 0.086 4.426 4.340 -0.001 0.000 0.216 80 R C 0.433 176.718 176.300 -0.025 0.000 0.905 80 R CA -0.123 55.957 56.100 -0.034 0.000 1.064 80 R CB -0.086 30.196 30.300 -0.031 0.000 1.046 80 R HN 0.160 nan 8.270 nan 0.000 0.508 81 N N 0.990 119.673 118.700 -0.029 0.000 2.437 81 N HA 0.146 4.886 4.740 -0.001 0.000 0.259 81 N C 0.465 175.973 175.510 -0.002 0.000 0.983 81 N CA 0.008 53.048 53.050 -0.015 0.000 0.937 81 N CB 1.762 40.238 38.487 -0.018 0.000 1.122 81 N HN 0.020 nan 8.380 nan 0.000 0.499 82 A N 4.472 127.294 122.820 0.002 0.000 1.972 82 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 82 A C 1.727 179.320 177.584 0.016 0.000 1.169 82 A CA 1.497 53.539 52.037 0.010 0.000 0.635 82 A CB -0.071 18.934 19.000 0.007 0.000 0.810 82 A HN 0.758 nan 8.150 nan 0.000 0.446 83 K N -0.239 120.171 120.400 0.016 0.000 2.243 83 K HA 0.221 4.541 4.320 -0.001 0.000 0.201 83 K C 1.576 178.195 176.600 0.033 0.000 1.051 83 K CA 0.718 57.019 56.287 0.023 0.000 0.970 83 K CB -0.208 32.307 32.500 0.024 0.000 0.755 83 K HN 0.442 nan 8.250 nan 0.000 0.465 84 L N 0.817 122.058 121.223 0.030 0.000 2.102 84 L HA 0.013 4.352 4.340 -0.001 0.000 0.202 84 L C 2.493 179.413 176.870 0.084 0.000 1.076 84 L CA 0.839 55.706 54.840 0.046 0.000 0.761 84 L CB -0.346 41.723 42.059 0.017 0.000 0.921 84 L HN 0.093 nan 8.230 nan 0.000 0.444 85 K N 0.519 120.953 120.400 0.056 0.000 2.034 85 K HA -0.209 4.110 4.320 -0.001 0.000 0.214 85 K C -0.586 176.099 176.600 0.141 0.000 1.051 85 K CA 2.135 58.473 56.287 0.084 0.000 0.931 85 K CB -0.859 31.666 32.500 0.042 0.000 0.715 85 K HN 0.166 nan 8.250 nan 0.000 0.446 86 P HA -0.121 nan 4.420 nan 0.000 0.217 86 P C 1.430 178.786 177.300 0.092 0.000 1.150 86 P CA 1.090 64.239 63.100 0.081 0.000 0.832 86 P CB -0.020 31.710 31.700 0.049 0.000 0.787 87 V N -1.133 118.842 119.914 0.101 0.000 2.358 87 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 87 V C 2.513 178.676 176.094 0.114 0.000 1.047 87 V CA 1.614 63.969 62.300 0.092 0.000 1.035 87 V CB -1.564 30.305 31.823 0.076 0.000 0.658 87 V HN -0.004 nan 8.190 nan 0.000 0.452 88 Y N 1.435 121.763 120.300 0.046 0.000 2.181 88 Y HA -0.249 4.300 4.550 -0.002 0.000 0.288 88 Y C 2.313 178.243 175.900 0.051 0.000 1.146 88 Y CA 2.096 60.228 58.100 0.054 0.000 1.164 88 Y CB -0.207 38.276 38.460 0.039 0.000 0.982 88 Y HN 0.276 nan 8.280 nan 0.000 0.515 89 D N -0.854 119.625 120.400 0.131 0.000 2.183 89 D HA -0.134 4.506 4.640 -0.001 0.000 0.203 89 D C 2.387 178.684 176.300 -0.004 0.000 0.969 89 D CA 1.456 55.494 54.000 0.063 0.000 0.842 89 D CB -0.322 40.546 40.800 0.114 0.000 0.957 89 D HN 0.492 nan 8.370 nan 0.000 0.484 90 S N -0.493 115.216 115.700 0.015 0.000 2.481 90 S HA -0.022 4.447 4.470 -0.001 0.000 0.231 90 S C 1.102 175.717 174.600 0.024 0.000 0.996 90 S CA 0.078 58.291 58.200 0.023 0.000 0.942 90 S CB -0.241 62.983 63.200 0.039 0.000 0.768 90 S HN 0.104 nan 8.310 nan 0.000 0.520 91 L N 2.833 124.035 121.223 -0.036 0.000 2.456 91 L HA 0.346 4.686 4.340 -0.001 0.000 0.257 91 L C 0.674 177.490 176.870 -0.089 0.000 1.162 91 L CA -0.820 54.002 54.840 -0.031 0.000 0.808 91 L CB 0.398 42.411 42.059 -0.077 0.000 1.136 91 L HN 0.388 nan 8.230 nan 0.000 0.466 92 D N 0.822 121.179 120.400 -0.071 0.000 2.411 92 D HA 0.148 4.788 4.640 -0.001 0.000 0.251 92 D C 0.682 176.898 176.300 -0.140 0.000 1.201 92 D CA -0.218 53.726 54.000 -0.094 0.000 0.996 92 D CB 1.522 42.264 40.800 -0.096 0.000 1.101 92 D HN 0.552 nan 8.370 nan 0.000 0.504 93 A N 0.627 123.385 122.820 -0.103 0.000 1.933 93 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 93 A C 2.337 179.856 177.584 -0.108 0.000 1.175 93 A CA 1.418 53.409 52.037 -0.076 0.000 0.628 93 A CB -0.864 18.136 19.000 -0.001 0.000 0.814 93 A HN 0.430 nan 8.150 nan 0.000 0.444 94 V N -0.085 119.700 119.914 -0.216 0.000 2.307 94 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 94 V C 2.617 178.421 176.094 -0.484 0.000 1.045 94 V CA 2.196 64.211 62.300 -0.475 0.000 1.024 94 V CB -0.783 30.627 31.823 -0.688 0.000 0.651 94 V HN 0.533 nan 8.190 nan 0.000 0.449 95 R N -0.325 119.960 120.500 -0.357 0.000 2.115 95 R HA -0.076 4.264 4.340 -0.001 0.000 0.230 95 R C 2.513 178.718 176.300 -0.158 0.000 1.111 95 R CA 1.072 57.008 56.100 -0.274 0.000 0.976 95 R CB -0.336 29.892 30.300 -0.121 0.000 0.870 95 R HN 0.465 nan 8.270 nan 0.000 0.445 96 R N 0.604 121.009 120.500 -0.158 0.000 2.103 96 R HA -0.147 4.192 4.340 -0.001 0.000 0.242 96 R C 2.383 178.687 176.300 0.007 0.000 1.142 96 R CA 1.581 57.604 56.100 -0.128 0.000 0.960 96 R CB -0.488 29.628 30.300 -0.306 0.000 0.858 96 R HN 0.218 nan 8.270 nan 0.000 0.439 97 A N 1.242 124.031 122.820 -0.053 0.000 1.917 97 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 97 A C 2.385 179.898 177.584 -0.118 0.000 1.182 97 A CA 1.930 53.959 52.037 -0.014 0.000 0.633 97 A CB -0.766 18.328 19.000 0.158 0.000 0.819 97 A HN 0.445 nan 8.150 nan 0.000 0.448 98 A N -1.005 121.612 122.820 -0.339 0.000 1.933 98 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 98 A C 2.122 179.507 177.584 -0.333 0.000 1.175 98 A CA 1.765 53.443 52.037 -0.598 0.000 0.628 98 A CB -0.489 17.598 19.000 -1.522 0.000 0.814 98 A HN 0.595 nan 8.150 nan 0.000 0.444 99 L N -0.183 121.021 121.223 -0.032 0.000 2.072 99 L HA 0.017 4.357 4.340 -0.001 0.000 0.205 99 L C 2.225 179.168 176.870 0.122 0.000 1.079 99 L CA 1.458 56.441 54.840 0.238 0.000 0.752 99 L CB -0.392 41.880 42.059 0.356 0.000 0.906 99 L HN 0.425 nan 8.230 nan 0.000 0.436 100 I N -0.245 120.394 120.570 0.114 0.000 2.264 100 I HA -0.315 3.855 4.170 -0.001 0.000 0.248 100 I C 2.340 178.492 176.117 0.059 0.000 1.111 100 I CA 1.308 62.653 61.300 0.075 0.000 1.382 100 I CB -0.605 37.428 38.000 0.055 0.000 1.060 100 I HN 0.443 nan 8.210 nan 0.000 0.418 101 N N 1.491 120.200 118.700 0.015 0.000 2.069 101 N HA -0.214 4.526 4.740 -0.001 0.000 0.191 101 N C 1.955 177.526 175.510 0.101 0.000 1.031 101 N CA 1.846 54.919 53.050 0.039 0.000 0.852 101 N CB -0.140 38.363 38.487 0.026 0.000 1.018 101 N HN 0.280 nan 8.380 nan 0.000 0.423 102 M N -0.086 119.529 119.600 0.024 0.000 2.080 102 M HA -0.150 4.330 4.480 -0.001 0.000 0.260 102 M C 2.268 178.525 176.300 -0.071 0.000 1.068 102 M CA 1.158 56.394 55.300 -0.108 0.000 1.109 102 M CB -0.261 32.173 32.600 -0.278 0.000 1.342 102 M HN -0.042 nan 8.290 nan 0.000 0.405 103 V N -0.133 119.773 119.914 -0.012 0.000 2.332 103 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 103 V C 2.093 178.228 176.094 0.070 0.000 1.055 103 V CA 1.985 64.287 62.300 0.003 0.000 1.038 103 V CB -0.670 31.158 31.823 0.008 0.000 0.651 103 V HN 0.400 nan 8.190 nan 0.000 0.450 104 F N 0.348 120.287 119.950 -0.019 0.000 2.171 104 F HA -0.212 4.314 4.527 -0.001 0.000 0.300 104 F C 2.536 178.357 175.800 0.036 0.000 1.090 104 F CA 2.296 60.307 58.000 0.018 0.000 1.293 104 F CB -0.137 38.892 39.000 0.049 0.000 1.013 104 F HN 0.152 nan 8.300 nan 0.000 0.486 105 Q N 0.079 120.047 119.800 0.280 0.000 2.083 105 Q HA -0.174 4.166 4.340 -0.001 0.000 0.198 105 Q C 2.044 178.094 176.000 0.083 0.000 0.969 105 Q CA 1.868 57.800 55.803 0.215 0.000 0.838 105 Q CB -0.093 28.796 28.738 0.252 0.000 0.900 105 Q HN 0.622 nan 8.270 nan 0.000 0.436 106 M N -2.295 117.313 119.600 0.014 0.000 2.308 106 M HA 0.364 4.843 4.480 -0.001 0.000 0.269 106 M C 0.208 176.497 176.300 -0.017 0.000 1.040 106 M CA 0.771 56.067 55.300 -0.006 0.000 1.024 106 M CB 1.513 34.082 32.600 -0.052 0.000 1.465 106 M HN 0.100 nan 8.290 nan 0.000 0.517 107 G N 2.182 110.961 108.800 -0.035 0.000 2.785 107 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.686 107 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.686 107 G C -0.180 174.703 174.900 -0.028 0.000 1.155 107 G CA 0.030 45.108 45.100 -0.038 0.000 0.760 107 G HN 0.564 nan 8.290 nan 0.000 0.624 108 E N 0.019 120.202 120.200 -0.027 0.000 2.118 108 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 108 E C 2.589 179.189 176.600 -0.000 0.000 0.992 108 E CA 2.294 58.683 56.400 -0.020 0.000 0.804 108 E CB -0.070 29.616 29.700 -0.024 0.000 0.741 108 E HN 0.763 nan 8.360 nan 0.000 0.458 109 T N -1.667 112.889 114.554 0.003 0.000 2.812 109 T HA -0.028 4.322 4.350 -0.001 0.000 0.264 109 T C 1.962 176.692 174.700 0.050 0.000 1.042 109 T CA 0.860 62.972 62.100 0.019 0.000 1.140 109 T CB -0.778 68.094 68.868 0.007 0.000 0.870 109 T HN 0.250 nan 8.240 nan 0.000 0.445 110 G N 1.521 110.352 108.800 0.052 0.000 2.459 110 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.217 110 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.217 110 G C 1.671 176.693 174.900 0.203 0.000 1.183 110 G CA 1.072 46.238 45.100 0.110 0.000 0.776 110 G HN 0.453 nan 8.290 nan 0.000 0.552 111 V N 1.589 121.544 119.914 0.067 0.000 2.358 111 V HA -0.074 4.045 4.120 -0.001 0.000 0.246 111 V C 3.310 179.481 176.094 0.128 0.000 1.047 111 V CA 1.825 64.115 62.300 -0.018 0.000 1.035 111 V CB -0.812 30.913 31.823 -0.163 0.000 0.658 111 V HN 0.478 nan 8.190 nan 0.000 0.452 112 A N 0.617 123.490 122.820 0.088 0.000 2.076 112 A HA -0.087 4.232 4.320 -0.001 0.000 0.220 112 A C 2.209 179.859 177.584 0.110 0.000 1.160 112 A CA 1.617 53.700 52.037 0.077 0.000 0.653 112 A CB -0.879 18.145 19.000 0.041 0.000 0.801 112 A HN 0.570 nan 8.150 nan 0.000 0.455 113 G N -2.193 106.701 108.800 0.156 0.000 2.848 113 G HA2 0.148 4.107 3.960 -0.001 0.000 0.208 113 G HA3 0.148 4.107 3.960 -0.001 0.000 0.208 113 G C 0.423 175.362 174.900 0.065 0.000 1.152 113 G CA -0.033 45.123 45.100 0.095 0.000 0.789 113 G HN 0.458 nan 8.290 nan 0.000 0.531 114 F N 1.503 121.436 119.950 -0.027 0.000 2.899 114 F HA 0.197 4.723 4.527 -0.002 0.000 0.308 114 F C 1.947 177.730 175.800 -0.029 0.000 1.221 114 F CA -0.618 57.367 58.000 -0.025 0.000 1.265 114 F CB 0.213 39.185 39.000 -0.047 0.000 1.253 114 F HN -0.050 nan 8.300 nan 0.000 0.534 115 T N -0.291 114.322 114.554 0.098 0.000 2.592 115 T HA -0.295 4.054 4.350 -0.001 0.000 0.267 115 T C 1.968 176.691 174.700 0.038 0.000 1.060 115 T CA 1.980 64.111 62.100 0.051 0.000 1.167 115 T CB -0.147 68.731 68.868 0.017 0.000 0.863 115 T HN 0.400 nan 8.240 nan 0.000 0.431 116 N N 0.913 119.630 118.700 0.028 0.000 2.120 116 N HA -0.040 4.699 4.740 -0.001 0.000 0.188 116 N C 2.216 177.737 175.510 0.019 0.000 1.024 116 N CA 1.147 54.206 53.050 0.014 0.000 0.852 116 N CB -0.544 37.944 38.487 0.002 0.000 1.003 116 N HN 0.301 nan 8.380 nan 0.000 0.424 117 S N 1.436 117.171 115.700 0.058 0.000 2.355 117 S HA 0.061 4.530 4.470 -0.001 0.000 0.222 117 S C 2.193 176.779 174.600 -0.023 0.000 1.031 117 S CA 0.473 58.697 58.200 0.040 0.000 0.993 117 S CB -0.265 63.017 63.200 0.138 0.000 0.859 117 S HN 0.221 nan 8.310 nan 0.000 0.453 118 L N 1.129 122.354 121.223 0.002 0.000 2.043 118 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 118 L C 2.739 179.592 176.870 -0.028 0.000 1.075 118 L CA 1.518 56.343 54.840 -0.024 0.000 0.752 118 L CB -0.433 41.636 42.059 0.017 0.000 0.891 118 L HN 0.299 nan 8.230 nan 0.000 0.432 119 R N 0.077 120.566 120.500 -0.019 0.000 2.073 119 R HA -0.119 4.221 4.340 -0.001 0.000 0.229 119 R C 2.304 178.569 176.300 -0.058 0.000 1.120 119 R CA 1.154 57.236 56.100 -0.030 0.000 0.967 119 R CB -0.124 30.163 30.300 -0.021 0.000 0.862 119 R HN 0.252 nan 8.270 nan 0.000 0.436 120 M N 0.534 120.097 119.600 -0.062 0.000 2.175 120 M HA -0.131 4.349 4.480 -0.001 0.000 0.264 120 M C 2.081 178.300 176.300 -0.135 0.000 1.063 120 M CA 1.440 56.684 55.300 -0.094 0.000 1.119 120 M CB -0.012 32.550 32.600 -0.063 0.000 1.377 120 M HN 0.202 nan 8.290 nan 0.000 0.415 121 L N -0.715 120.456 121.223 -0.087 0.000 2.056 121 L HA -0.222 4.117 4.340 -0.001 0.000 0.207 121 L C 2.573 179.410 176.870 -0.056 0.000 1.078 121 L CA 1.287 56.112 54.840 -0.024 0.000 0.749 121 L CB -0.597 41.428 42.059 -0.057 0.000 0.901 121 L HN 0.361 nan 8.230 nan 0.000 0.433 122 Q N -0.244 119.520 119.800 -0.059 0.000 2.170 122 Q HA -0.243 4.097 4.340 -0.001 0.000 0.203 122 Q C 1.961 177.889 176.000 -0.121 0.000 0.976 122 Q CA 1.384 57.156 55.803 -0.051 0.000 0.858 122 Q CB 0.094 28.815 28.738 -0.029 0.000 0.907 122 Q HN 0.548 nan 8.270 nan 0.000 0.433 123 Q N -0.162 119.532 119.800 -0.177 0.000 2.444 123 Q HA -0.001 4.339 4.340 -0.001 0.000 0.206 123 Q C -0.441 175.325 176.000 -0.389 0.000 0.948 123 Q CA 0.207 55.879 55.803 -0.217 0.000 0.946 123 Q CB 0.454 29.084 28.738 -0.180 0.000 1.027 123 Q HN 0.142 nan 8.270 nan 0.000 0.513 124 K N -0.209 119.794 120.400 -0.662 0.000 3.192 124 K HA -0.212 4.108 4.320 -0.001 0.000 0.278 124 K C -0.764 174.890 176.600 -1.577 0.000 1.164 124 K CA 0.551 55.887 56.287 -1.585 0.000 0.816 124 K CB -1.632 30.234 32.500 -1.055 0.000 1.256 124 K HN 0.226 nan 8.250 nan 0.000 0.497 125 R N 0.509 120.495 120.500 -0.857 0.000 3.657 125 R HA 0.122 4.461 4.340 -0.001 0.000 0.220 125 R C 0.887 177.060 176.300 -0.212 0.000 1.548 125 R CA -0.310 55.509 56.100 -0.468 0.000 1.465 125 R CB -0.316 29.835 30.300 -0.248 0.000 1.330 125 R HN 0.293 nan 8.270 nan 0.000 0.707 126 W N 0.662 121.958 121.300 -0.007 0.000 2.315 126 W HA -0.215 4.446 4.660 0.000 0.000 0.323 126 W C 1.220 177.747 176.519 0.014 0.000 1.233 126 W CA 0.591 57.941 57.345 0.008 0.000 1.267 126 W CB -0.205 29.269 29.460 0.024 0.000 1.160 126 W HN 0.339 nan 8.180 nan 0.000 0.474 127 D N 0.260 120.800 120.400 0.233 0.000 2.123 127 D HA -0.181 4.459 4.640 -0.001 0.000 0.196 127 D C 1.765 178.114 176.300 0.082 0.000 0.992 127 D CA 1.793 55.872 54.000 0.132 0.000 0.833 127 D CB -0.472 40.382 40.800 0.089 0.000 0.954 127 D HN 0.258 nan 8.370 nan 0.000 0.455 128 E N 0.137 120.366 120.200 0.047 0.000 2.051 128 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 128 E C 2.094 178.713 176.600 0.031 0.000 0.991 128 E CA 1.179 57.590 56.400 0.018 0.000 0.799 128 E CB -0.123 29.566 29.700 -0.018 0.000 0.748 128 E HN 0.254 nan 8.360 nan 0.000 0.449 129 A N 1.094 123.943 122.820 0.049 0.000 1.933 129 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 129 A C 2.346 179.980 177.584 0.083 0.000 1.175 129 A CA 1.693 53.760 52.037 0.050 0.000 0.628 129 A CB -0.705 18.315 19.000 0.034 0.000 0.814 129 A HN 0.306 nan 8.150 nan 0.000 0.444 130 A N -0.568 122.320 122.820 0.115 0.000 1.902 130 A HA -0.001 4.319 4.320 -0.001 0.000 0.217 130 A C 2.234 179.854 177.584 0.059 0.000 1.181 130 A CA 1.776 53.889 52.037 0.126 0.000 0.623 130 A CB -0.925 18.157 19.000 0.138 0.000 0.818 130 A HN 0.375 nan 8.150 nan 0.000 0.443 131 V N 1.042 120.976 119.914 0.033 0.000 2.295 131 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 131 V C 2.503 178.590 176.094 -0.012 0.000 1.049 131 V CA 2.175 64.467 62.300 -0.012 0.000 1.024 131 V CB -0.906 30.913 31.823 -0.005 0.000 0.648 131 V HN 0.725 nan 8.190 nan 0.000 0.447 132 N N 0.070 118.785 118.700 0.026 0.000 2.142 132 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 132 N C 1.914 177.485 175.510 0.102 0.000 1.023 132 N CA 1.333 54.409 53.050 0.042 0.000 0.852 132 N CB -0.066 38.450 38.487 0.048 0.000 0.998 132 N HN 0.412 nan 8.380 nan 0.000 0.424 133 L N 0.839 122.155 121.223 0.157 0.000 2.127 133 L HA -0.129 4.210 4.340 -0.001 0.000 0.211 133 L C 2.408 179.451 176.870 0.287 0.000 1.089 133 L CA 1.141 56.182 54.840 0.337 0.000 0.757 133 L CB -0.343 41.954 42.059 0.397 0.000 0.899 133 L HN 0.178 nan 8.230 nan 0.000 0.434 134 A N -0.594 122.211 122.820 -0.025 0.000 2.168 134 A HA -0.096 4.223 4.320 -0.001 0.000 0.215 134 A C 1.308 178.687 177.584 -0.341 0.000 1.152 134 A CA 0.682 52.421 52.037 -0.496 0.000 0.716 134 A CB -0.244 18.280 19.000 -0.794 0.000 0.794 134 A HN 0.264 nan 8.150 nan 0.000 0.465 135 K N 1.720 122.075 120.400 -0.075 0.000 2.502 135 K HA 0.229 4.549 4.320 -0.001 0.000 0.244 135 K C -0.497 176.140 176.600 0.062 0.000 1.249 135 K CA 0.209 56.484 56.287 -0.019 0.000 1.193 135 K CB -0.134 32.355 32.500 -0.018 0.000 1.674 135 K HN 0.499 nan 8.250 nan 0.000 0.302 136 S N -1.226 114.567 115.700 0.155 0.000 2.570 136 S HA 0.292 4.762 4.470 -0.001 0.000 0.270 136 S C 0.595 175.365 174.600 0.284 0.000 1.149 136 S CA -1.143 57.195 58.200 0.230 0.000 0.837 136 S CB 2.108 65.573 63.200 0.441 0.000 1.124 136 S HN 0.461 nan 8.310 nan 0.000 0.465 137 R N 0.012 120.654 120.500 0.237 0.000 2.073 137 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 137 R C 1.957 178.442 176.300 0.308 0.000 1.134 137 R CA 2.142 58.376 56.100 0.224 0.000 0.952 137 R CB -0.612 29.795 30.300 0.178 0.000 0.850 137 R HN 0.805 nan 8.270 nan 0.000 0.433 138 W N 0.781 122.216 121.300 0.224 0.000 2.304 138 W HA -0.335 4.325 4.660 0.001 0.000 0.315 138 W C 1.873 178.526 176.519 0.222 0.000 1.233 138 W CA 2.035 59.529 57.345 0.247 0.000 1.261 138 W CB -1.015 28.670 29.460 0.376 0.000 1.150 138 W HN 0.250 nan 8.180 nan 0.000 0.494 139 Y N 1.692 121.918 120.300 -0.123 0.000 2.181 139 Y HA -0.240 4.310 4.550 -0.000 0.000 0.288 139 Y C 2.179 177.967 175.900 -0.187 0.000 1.146 139 Y CA 2.768 60.647 58.100 -0.368 0.000 1.164 139 Y CB -1.022 37.365 38.460 -0.121 0.000 0.982 139 Y HN 0.055 nan 8.280 nan 0.000 0.515 140 N N -0.597 118.133 118.700 0.050 0.000 2.244 140 N HA -0.169 4.571 4.740 -0.001 0.000 0.183 140 N C 1.698 177.159 175.510 -0.082 0.000 1.016 140 N CA 1.279 54.320 53.050 -0.015 0.000 0.866 140 N CB -0.083 38.467 38.487 0.105 0.000 0.980 140 N HN 0.354 nan 8.380 nan 0.000 0.430 141 Q N -0.309 119.469 119.800 -0.037 0.000 2.049 141 Q HA 0.013 4.352 4.340 -0.001 0.000 0.198 141 Q C 0.647 176.590 176.000 -0.094 0.000 0.971 141 Q CA 1.280 57.064 55.803 -0.031 0.000 0.833 141 Q CB -0.361 28.409 28.738 0.053 0.000 0.896 141 Q HN 0.456 nan 8.270 nan 0.000 0.434 142 T N -1.996 112.457 114.554 -0.169 0.000 3.466 142 T HA 0.301 4.650 4.350 -0.001 0.000 0.297 142 T C -2.331 172.135 174.700 -0.390 0.000 1.640 142 T CA -1.667 60.315 62.100 -0.197 0.000 1.631 142 T CB 1.242 70.071 68.868 -0.065 0.000 0.928 142 T HN -0.118 nan 8.240 nan 0.000 0.688 143 P HA -0.166 nan 4.420 nan 0.000 0.216 143 P C 1.306 178.323 177.300 -0.472 0.000 1.157 143 P CA 1.338 64.020 63.100 -0.697 0.000 0.880 143 P CB 0.185 31.555 31.700 -0.549 0.000 0.791 144 N N -0.645 117.882 118.700 -0.287 0.000 2.135 144 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 144 N C 1.963 177.373 175.510 -0.166 0.000 1.027 144 N CA 1.001 53.935 53.050 -0.194 0.000 0.849 144 N CB -0.829 37.576 38.487 -0.137 0.000 1.002 144 N HN 0.143 nan 8.380 nan 0.000 0.425 145 R N 1.120 121.540 120.500 -0.132 0.000 2.082 145 R HA -0.071 4.269 4.340 -0.001 0.000 0.234 145 R C 2.075 178.335 176.300 -0.068 0.000 1.136 145 R CA 1.861 57.938 56.100 -0.039 0.000 0.935 145 R CB -0.553 29.777 30.300 0.052 0.000 0.842 145 R HN 0.145 nan 8.270 nan 0.000 0.430 146 A N 1.100 123.739 122.820 -0.302 0.000 1.927 146 A HA -0.248 4.072 4.320 -0.001 0.000 0.220 146 A C 2.075 179.526 177.584 -0.223 0.000 1.185 146 A CA 2.098 53.750 52.037 -0.640 0.000 0.639 146 A CB -0.574 17.670 19.000 -1.260 0.000 0.820 146 A HN 0.476 nan 8.150 nan 0.000 0.451 147 K N -0.973 119.337 120.400 -0.149 0.000 2.148 147 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 147 K C 2.329 178.920 176.600 -0.015 0.000 1.050 147 K CA 1.150 57.429 56.287 -0.013 0.000 0.942 147 K CB -0.180 32.298 32.500 -0.038 0.000 0.724 147 K HN 0.422 nan 8.250 nan 0.000 0.446 148 R N 0.557 121.012 120.500 -0.075 0.000 2.070 148 R HA -0.112 4.227 4.340 -0.001 0.000 0.233 148 R C 2.343 178.682 176.300 0.064 0.000 1.137 148 R CA 1.377 57.397 56.100 -0.133 0.000 0.945 148 R CB -0.531 29.533 30.300 -0.393 0.000 0.845 148 R HN 0.004 nan 8.270 nan 0.000 0.430 149 V N 1.526 121.542 119.914 0.169 0.000 2.343 149 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 149 V C 2.298 178.475 176.094 0.139 0.000 1.051 149 V CA 1.744 64.151 62.300 0.179 0.000 1.036 149 V CB -0.421 31.625 31.823 0.371 0.000 0.654 149 V HN 0.289 nan 8.190 nan 0.000 0.451 150 I N 0.007 120.746 120.570 0.281 0.000 2.208 150 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 150 I C 2.531 178.768 176.117 0.200 0.000 1.097 150 I CA 1.960 63.457 61.300 0.328 0.000 1.363 150 I CB -0.701 37.461 38.000 0.270 0.000 1.051 150 I HN 0.313 nan 8.210 nan 0.000 0.413 151 T N -0.144 114.469 114.554 0.098 0.000 2.746 151 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 151 T C 1.909 176.603 174.700 -0.010 0.000 1.039 151 T CA 1.956 64.081 62.100 0.041 0.000 1.142 151 T CB -0.305 68.568 68.868 0.009 0.000 0.866 151 T HN 0.377 nan 8.240 nan 0.000 0.444 152 T N 1.403 115.931 114.554 -0.043 0.000 2.746 152 T HA 0.014 4.363 4.350 -0.001 0.000 0.267 152 T C 1.597 176.152 174.700 -0.242 0.000 1.039 152 T CA 1.046 63.027 62.100 -0.198 0.000 1.142 152 T CB -0.492 68.239 68.868 -0.230 0.000 0.866 152 T HN 0.385 nan 8.240 nan 0.000 0.444 153 F N 0.805 120.682 119.950 -0.121 0.000 2.206 153 F HA 0.059 4.586 4.527 0.000 0.000 0.298 153 F C 2.780 178.420 175.800 -0.266 0.000 1.090 153 F CA 0.658 58.553 58.000 -0.176 0.000 1.323 153 F CB -0.059 38.943 39.000 0.003 0.000 1.028 153 F HN -0.058 nan 8.300 nan 0.000 0.492 154 R N 0.190 120.739 120.500 0.082 0.000 2.075 154 R HA -0.142 4.198 4.340 -0.001 0.000 0.232 154 R C 2.146 178.360 176.300 -0.143 0.000 1.126 154 R CA 1.927 58.050 56.100 0.037 0.000 0.963 154 R CB -0.340 30.016 30.300 0.094 0.000 0.858 154 R HN 0.328 nan 8.270 nan 0.000 0.435 155 T N -4.356 110.097 114.554 -0.168 0.000 3.037 155 T HA 0.187 4.536 4.350 -0.001 0.000 0.251 155 T C 1.334 175.858 174.700 -0.294 0.000 1.079 155 T CA 0.530 62.519 62.100 -0.185 0.000 1.067 155 T CB 0.658 69.463 68.868 -0.106 0.000 0.948 155 T HN 0.382 nan 8.240 nan 0.000 0.496 156 G N 1.732 110.285 108.800 -0.412 0.000 2.175 156 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.265 156 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.265 156 G C 0.313 174.978 174.900 -0.393 0.000 0.979 156 G CA 0.985 45.821 45.100 -0.440 0.000 0.663 156 G HN 1.257 nan 8.290 nan 0.000 0.533 157 T N -4.321 110.030 114.554 -0.340 0.000 2.940 157 T HA 0.553 4.902 4.350 -0.001 0.000 0.288 157 T C 0.644 175.122 174.700 -0.371 0.000 1.045 157 T CA -0.317 61.600 62.100 -0.305 0.000 1.018 157 T CB 1.326 70.129 68.868 -0.109 0.000 1.151 157 T HN 0.258 nan 8.240 nan 0.000 0.529 158 W N 0.245 121.550 121.300 0.008 0.000 3.292 158 W HA 0.193 4.853 4.660 -0.000 0.000 0.263 158 W C 1.183 177.767 176.519 0.108 0.000 1.318 158 W CA -0.455 56.932 57.345 0.069 0.000 1.663 158 W CB -0.291 29.192 29.460 0.037 0.000 1.114 158 W HN 0.736 nan 8.180 nan 0.000 0.706 159 D N 1.109 121.621 120.400 0.188 0.000 2.191 159 D HA -0.286 4.354 4.640 -0.001 0.000 0.190 159 D C 2.205 178.574 176.300 0.116 0.000 1.007 159 D CA 2.203 56.281 54.000 0.129 0.000 0.865 159 D CB -0.833 39.999 40.800 0.053 0.000 0.929 159 D HN 0.205 nan 8.370 nan 0.000 0.447 160 A N -0.639 122.237 122.820 0.093 0.000 2.121 160 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 160 A C 1.468 178.924 177.584 -0.212 0.000 1.154 160 A CA 0.835 52.822 52.037 -0.082 0.000 0.679 160 A CB -0.630 18.260 19.000 -0.183 0.000 0.795 160 A HN 0.310 nan 8.150 nan 0.000 0.458 161 Y N -0.141 120.235 120.300 0.127 0.000 2.457 161 Y HA 0.206 4.756 4.550 -0.001 0.000 0.263 161 Y C 0.946 176.888 175.900 0.071 0.000 1.164 161 Y CA 0.157 58.328 58.100 0.119 0.000 1.274 161 Y CB 0.275 38.853 38.460 0.197 0.000 1.097 161 Y HN 0.177 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.497 120.400 0.162 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.094 0.000 0.838 162 K CB 0.000 32.559 32.500 0.099 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543