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 183l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI 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 0.000 175.739 176.300 -0.936 0.000 1.140 1 M CA 0.000 54.752 55.300 -0.913 0.000 0.988 1 M CB 0.000 31.670 32.600 -1.549 0.000 1.302 2 N N 1.946 120.176 118.700 -0.783 0.000 3.039 2 N HA 0.475 5.214 4.740 -0.002 0.000 0.257 2 N C -0.171 175.164 175.510 -0.293 0.000 1.497 2 N CA -0.783 52.019 53.050 -0.412 0.000 0.861 2 N CB 0.330 38.752 38.487 -0.108 0.000 1.479 2 N HN 0.568 nan 8.380 nan 0.000 0.547 3 I N -0.193 120.306 120.570 -0.119 0.000 2.194 3 I HA -0.041 4.128 4.170 -0.002 0.000 0.246 3 I C 1.196 177.120 176.117 -0.322 0.000 1.093 3 I CA 1.419 62.583 61.300 -0.226 0.000 1.355 3 I CB -0.705 37.105 38.000 -0.317 0.000 1.046 3 I HN 0.620 nan 8.210 nan 0.000 0.413 4 F N 0.914 120.777 119.950 -0.145 0.000 2.134 4 F HA -0.157 4.369 4.527 -0.001 0.000 0.299 4 F C 2.517 178.365 175.800 0.080 0.000 1.097 4 F CA 1.735 59.685 58.000 -0.083 0.000 1.264 4 F CB -0.723 38.205 39.000 -0.119 0.000 1.001 4 F HN 0.147 nan 8.300 nan 0.000 0.479 5 E N -0.220 120.049 120.200 0.115 0.000 2.107 5 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 5 E C 2.206 178.774 176.600 -0.053 0.000 0.982 5 E CA 1.062 57.472 56.400 0.016 0.000 0.809 5 E CB -0.263 29.366 29.700 -0.118 0.000 0.756 5 E HN 0.436 nan 8.360 nan 0.000 0.459 6 M N 0.751 120.243 119.600 -0.180 0.000 2.099 6 M HA -0.157 4.322 4.480 -0.002 0.000 0.262 6 M C 2.050 178.299 176.300 -0.085 0.000 1.067 6 M CA 1.476 56.613 55.300 -0.271 0.000 1.124 6 M CB 0.044 32.424 32.600 -0.367 0.000 1.353 6 M HN 0.108 nan 8.290 nan 0.000 0.410 7 L N -0.166 121.021 121.223 -0.059 0.000 2.141 7 L HA -0.159 4.180 4.340 -0.002 0.000 0.209 7 L C 2.645 179.511 176.870 -0.007 0.000 1.094 7 L CA 1.110 55.918 54.840 -0.053 0.000 0.763 7 L CB -0.548 41.402 42.059 -0.181 0.000 0.908 7 L HN 0.357 nan 8.230 nan 0.000 0.437 8 R N 0.644 121.178 120.500 0.057 0.000 2.127 8 R HA -0.167 4.172 4.340 -0.002 0.000 0.238 8 R C 2.091 178.381 176.300 -0.016 0.000 1.134 8 R CA 1.552 57.614 56.100 -0.063 0.000 0.975 8 R CB -0.311 29.983 30.300 -0.010 0.000 0.865 8 R HN 0.270 nan 8.270 nan 0.000 0.447 9 I N 0.463 121.063 120.570 0.050 0.000 2.286 9 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 9 I C 1.519 177.696 176.117 0.100 0.000 1.104 9 I CA 1.332 62.684 61.300 0.088 0.000 1.397 9 I CB -0.200 37.914 38.000 0.190 0.000 1.072 9 I HN 0.194 nan 8.210 nan 0.000 0.417 10 D N 0.383 120.869 120.400 0.144 0.000 2.178 10 D HA -0.131 4.508 4.640 -0.002 0.000 0.202 10 D C 2.074 178.434 176.300 0.100 0.000 0.974 10 D CA 1.057 55.144 54.000 0.145 0.000 0.841 10 D CB -0.006 40.912 40.800 0.197 0.000 0.953 10 D HN 0.348 nan 8.370 nan 0.000 0.478 11 E N 0.001 120.240 120.200 0.065 0.000 2.251 11 E HA 0.209 4.559 4.350 -0.002 0.000 0.194 11 E C 1.388 178.006 176.600 0.029 0.000 0.964 11 E CA 0.530 56.979 56.400 0.082 0.000 0.868 11 E CB 0.596 30.356 29.700 0.099 0.000 0.828 11 E HN 0.190 nan 8.360 nan 0.000 0.481 12 G N 1.537 110.320 108.800 -0.027 0.000 2.782 12 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.228 12 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.228 12 G C -0.954 173.894 174.900 -0.088 0.000 1.372 12 G CA -0.136 44.928 45.100 -0.060 0.000 0.862 12 G HN 0.199 nan 8.290 nan 0.000 0.547 13 L N -0.315 120.850 121.223 -0.097 0.000 2.476 13 L HA 0.873 5.212 4.340 -0.002 0.000 0.269 13 L C -0.162 176.655 176.870 -0.087 0.000 0.965 13 L CA -0.602 54.190 54.840 -0.080 0.000 0.845 13 L CB 1.706 43.721 42.059 -0.073 0.000 1.259 13 L HN 0.806 nan 8.230 nan 0.000 0.403 14 R N 5.177 125.645 120.500 -0.054 0.000 2.575 14 R HA 0.506 4.845 4.340 -0.002 0.000 0.293 14 R C -0.008 176.341 176.300 0.082 0.000 0.983 14 R CA -0.704 55.364 56.100 -0.053 0.000 0.887 14 R CB 1.927 32.061 30.300 -0.276 0.000 1.184 14 R HN 0.724 nan 8.270 nan 0.000 0.445 15 L N 1.410 122.667 121.223 0.057 0.000 2.592 15 L HA 0.187 4.526 4.340 -0.002 0.000 0.227 15 L C 0.363 177.286 176.870 0.089 0.000 1.127 15 L CA 0.291 55.172 54.840 0.068 0.000 0.884 15 L CB -0.149 41.931 42.059 0.035 0.000 1.065 15 L HN 0.329 nan 8.230 nan 0.000 0.457 16 K N 0.852 121.326 120.400 0.124 0.000 2.371 16 K HA 0.430 4.749 4.320 -0.002 0.000 0.251 16 K C -0.420 176.311 176.600 0.217 0.000 0.934 16 K CA -0.557 55.806 56.287 0.126 0.000 0.798 16 K CB 1.344 33.898 32.500 0.090 0.000 1.204 16 K HN -0.095 nan 8.250 nan 0.000 0.427 17 I N 5.195 125.859 120.570 0.157 0.000 2.919 17 I HA -0.069 4.100 4.170 -0.002 0.000 0.303 17 I C -0.099 176.185 176.117 0.279 0.000 1.221 17 I CA 0.812 62.207 61.300 0.159 0.000 1.444 17 I CB -0.236 37.788 38.000 0.040 0.000 1.331 17 I HN 0.694 nan 8.210 nan 0.000 0.572 18 Y N 4.364 124.773 120.300 0.183 0.000 2.818 18 Y HA 0.671 5.220 4.550 -0.002 0.000 0.322 18 Y C -1.170 174.839 175.900 0.181 0.000 1.323 18 Y CA -1.630 56.571 58.100 0.167 0.000 1.090 18 Y CB 0.905 39.423 38.460 0.096 0.000 1.328 18 Y HN 0.226 nan 8.280 nan 0.000 0.482 19 K N 2.126 122.629 120.400 0.171 0.000 2.206 19 K HA 0.218 4.538 4.320 -0.002 0.000 0.264 19 K C -0.936 175.703 176.600 0.065 0.000 0.967 19 K CA -0.844 55.422 56.287 -0.035 0.000 0.844 19 K CB 1.371 33.799 32.500 -0.120 0.000 1.099 19 K HN 0.834 nan 8.250 nan 0.000 0.441 20 D N 0.842 121.218 120.400 -0.039 0.000 2.356 20 D HA -0.089 4.550 4.640 -0.002 0.000 0.258 20 D C 1.104 177.428 176.300 0.041 0.000 1.279 20 D CA -0.060 53.987 54.000 0.079 0.000 1.016 20 D CB 0.131 40.981 40.800 0.082 0.000 1.107 20 D HN 0.567 nan 8.370 nan 0.000 0.544 21 T N -3.228 111.365 114.554 0.065 0.000 3.051 21 T HA -0.092 4.257 4.350 -0.002 0.000 0.269 21 T C 0.939 175.611 174.700 -0.048 0.000 1.127 21 T CA 0.823 62.937 62.100 0.023 0.000 1.107 21 T CB -0.186 68.714 68.868 0.054 0.000 0.898 21 T HN 0.437 nan 8.240 nan 0.000 0.517 22 E N 0.561 120.693 120.200 -0.113 0.000 2.498 22 E HA 0.277 4.626 4.350 -0.002 0.000 0.203 22 E C 1.460 177.722 176.600 -0.564 0.000 1.013 22 E CA 0.437 56.661 56.400 -0.293 0.000 0.927 22 E CB 0.508 30.043 29.700 -0.276 0.000 1.012 22 E HN 0.678 nan 8.360 nan 0.000 0.482 23 G N 1.462 110.025 108.800 -0.395 0.000 2.132 23 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.234 23 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.234 23 G C -0.343 174.279 174.900 -0.463 0.000 0.989 23 G CA -0.087 44.776 45.100 -0.396 0.000 0.676 23 G HN 0.129 nan 8.290 nan 0.000 0.522 24 Y N -0.410 119.765 120.300 -0.208 0.000 2.334 24 Y HA 0.623 5.172 4.550 -0.001 0.000 0.328 24 Y C 0.721 176.458 175.900 -0.272 0.000 1.130 24 Y CA -1.880 56.076 58.100 -0.240 0.000 1.163 24 Y CB 0.557 38.942 38.460 -0.125 0.000 1.207 24 Y HN 0.164 nan 8.280 nan 0.000 0.471 25 Y N 1.564 121.914 120.300 0.084 0.000 2.569 25 Y HA 0.238 4.787 4.550 -0.002 0.000 0.332 25 Y C 0.682 176.501 175.900 -0.135 0.000 1.120 25 Y CA 0.198 58.269 58.100 -0.049 0.000 1.416 25 Y CB 0.117 38.568 38.460 -0.016 0.000 1.210 25 Y HN 0.518 nan 8.280 nan 0.000 0.528 26 T N 4.508 118.962 114.554 -0.166 0.000 2.865 26 T HA 0.750 5.099 4.350 -0.002 0.000 0.294 26 T C -1.210 173.254 174.700 -0.393 0.000 1.119 26 T CA -0.715 61.183 62.100 -0.337 0.000 1.007 26 T CB 2.133 70.611 68.868 -0.649 0.000 1.225 26 T HN 0.515 nan 8.240 nan 0.000 0.515 27 I N -0.825 119.688 120.570 -0.094 0.000 3.149 27 I HA 0.574 4.744 4.170 -0.002 0.000 0.310 27 I C 0.465 176.767 176.117 0.309 0.000 1.343 27 I CA 0.396 61.807 61.300 0.185 0.000 0.955 27 I CB 1.530 39.620 38.000 0.150 0.000 1.309 27 I HN 0.920 nan 8.210 nan 0.000 0.478 28 G N 3.842 112.819 108.800 0.295 0.000 2.556 28 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.283 28 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.283 28 G C -0.109 174.894 174.900 0.172 0.000 1.177 28 G CA 0.313 45.524 45.100 0.185 0.000 0.978 28 G HN 0.801 nan 8.290 nan 0.000 0.554 29 I N 2.668 123.295 120.570 0.095 0.000 2.325 29 I HA 0.468 4.637 4.170 -0.002 0.000 0.285 29 I C 1.447 177.706 176.117 0.236 0.000 1.128 29 I CA 0.779 62.059 61.300 -0.033 0.000 1.261 29 I CB 0.108 37.741 38.000 -0.611 0.000 1.529 29 I HN 1.805 nan 8.210 nan 0.000 0.557 30 G N 2.734 111.731 108.800 0.327 0.000 2.179 30 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.257 30 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.257 30 G C 0.201 175.244 174.900 0.239 0.000 1.010 30 G CA 0.079 45.402 45.100 0.371 0.000 0.736 30 G HN 0.745 nan 8.290 nan 0.000 0.513 31 H N -0.262 118.890 119.070 0.137 0.000 2.934 31 H HA 0.522 5.077 4.556 -0.002 0.000 0.273 31 H C 0.690 176.005 175.328 -0.023 0.000 1.121 31 H CA -0.781 55.288 56.048 0.035 0.000 1.451 31 H CB 0.413 30.222 29.762 0.079 0.000 1.469 31 H HN 0.371 nan 8.280 nan 0.000 0.476 32 L N 5.698 126.656 121.223 -0.443 0.000 2.462 32 L HA 0.064 4.403 4.340 -0.002 0.000 0.272 32 L C -0.174 176.497 176.870 -0.331 0.000 1.166 32 L CA 0.478 55.137 54.840 -0.303 0.000 0.880 32 L CB 0.276 42.176 42.059 -0.264 0.000 1.142 32 L HN 0.881 nan 8.230 nan 0.000 0.473 33 L N 3.262 124.416 121.223 -0.114 0.000 2.253 33 L HA 0.261 4.600 4.340 -0.002 0.000 0.205 33 L C 0.748 177.593 176.870 -0.043 0.000 1.078 33 L CA 0.676 55.498 54.840 -0.030 0.000 0.805 33 L CB 0.055 42.153 42.059 0.065 0.000 0.963 33 L HN 0.818 nan 8.230 nan 0.000 0.459 34 T N -2.034 112.499 114.554 -0.034 0.000 2.907 34 T HA 0.171 4.520 4.350 -0.002 0.000 0.344 34 T C -0.306 174.342 174.700 -0.088 0.000 1.675 34 T CA -0.625 61.445 62.100 -0.049 0.000 1.076 34 T CB 1.484 70.369 68.868 0.028 0.000 1.483 34 T HN -0.055 nan 8.240 nan 0.000 0.487 35 K N 0.967 121.241 120.400 -0.211 0.000 2.361 35 K HA 0.191 4.510 4.320 -0.002 0.000 0.196 35 K C 1.068 177.691 176.600 0.038 0.000 1.039 35 K CA 0.168 56.252 56.287 -0.338 0.000 1.001 35 K CB 0.217 32.389 32.500 -0.547 0.000 0.795 35 K HN 0.534 nan 8.250 nan 0.000 0.495 36 S N 1.489 117.223 115.700 0.057 0.000 2.579 36 S HA 0.096 4.565 4.470 -0.002 0.000 0.275 36 S C -1.753 172.964 174.600 0.195 0.000 1.345 36 S CA -1.294 56.970 58.200 0.107 0.000 1.031 36 S CB 0.723 63.966 63.200 0.072 0.000 0.892 36 S HN -0.074 nan 8.310 nan 0.000 0.529 37 P HA 0.090 nan 4.420 nan 0.000 0.233 37 P C 0.202 177.686 177.300 0.308 0.000 1.167 37 P CA 0.243 63.457 63.100 0.189 0.000 0.770 37 P CB -0.076 31.687 31.700 0.104 0.000 0.837 38 S N 0.589 116.423 115.700 0.224 0.000 2.455 38 S HA 0.141 4.610 4.470 -0.002 0.000 0.278 38 S C 1.112 175.727 174.600 0.026 0.000 1.216 38 S CA -0.619 57.656 58.200 0.125 0.000 1.055 38 S CB -0.157 63.076 63.200 0.055 0.000 0.939 38 S HN -0.123 nan 8.310 nan 0.000 0.494 39 L N 6.161 127.317 121.223 -0.112 0.000 2.275 39 L HA 0.034 4.373 4.340 -0.002 0.000 0.215 39 L C 1.686 178.385 176.870 -0.284 0.000 1.119 39 L CA 1.717 56.261 54.840 -0.493 0.000 0.790 39 L CB -0.560 41.295 42.059 -0.340 0.000 0.919 39 L HN 0.608 nan 8.230 nan 0.000 0.443 40 N N -0.001 118.622 118.700 -0.129 0.000 2.250 40 N HA -0.026 4.713 4.740 -0.002 0.000 0.181 40 N C 1.850 177.317 175.510 -0.071 0.000 1.017 40 N CA 1.293 54.292 53.050 -0.085 0.000 0.866 40 N CB -0.256 38.205 38.487 -0.043 0.000 0.985 40 N HN 0.469 nan 8.380 nan 0.000 0.429 41 A N 1.192 123.982 122.820 -0.050 0.000 1.933 41 A HA 0.002 4.321 4.320 -0.002 0.000 0.218 41 A C 2.355 179.916 177.584 -0.038 0.000 1.175 41 A CA 1.898 53.921 52.037 -0.024 0.000 0.628 41 A CB -0.678 18.328 19.000 0.010 0.000 0.814 41 A HN 0.312 nan 8.150 nan 0.000 0.444 42 A N -0.370 122.396 122.820 -0.090 0.000 1.898 42 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 42 A C 2.096 179.617 177.584 -0.105 0.000 1.181 42 A CA 1.796 53.766 52.037 -0.112 0.000 0.620 42 A CB -0.376 18.433 19.000 -0.319 0.000 0.819 42 A HN 0.504 nan 8.150 nan 0.000 0.442 43 K N -0.114 120.208 120.400 -0.130 0.000 2.148 43 K HA -0.090 4.229 4.320 -0.002 0.000 0.204 43 K C 2.399 178.973 176.600 -0.043 0.000 1.050 43 K CA 1.285 57.523 56.287 -0.082 0.000 0.942 43 K CB -0.120 32.332 32.500 -0.081 0.000 0.724 43 K HN 0.530 nan 8.250 nan 0.000 0.446 44 S N 0.795 116.473 115.700 -0.037 0.000 2.371 44 S HA -0.128 4.341 4.470 -0.002 0.000 0.224 44 S C 1.830 176.425 174.600 -0.008 0.000 1.029 44 S CA 0.965 59.153 58.200 -0.020 0.000 0.978 44 S CB -0.085 63.104 63.200 -0.017 0.000 0.833 44 S HN 0.146 nan 8.310 nan 0.000 0.466 45 E N 1.136 121.333 120.200 -0.004 0.000 2.051 45 E HA -0.090 4.260 4.350 -0.002 0.000 0.192 45 E C 2.071 178.686 176.600 0.025 0.000 0.991 45 E CA 1.010 57.419 56.400 0.015 0.000 0.799 45 E CB -0.839 28.874 29.700 0.022 0.000 0.748 45 E HN 0.487 nan 8.360 nan 0.000 0.449 46 L N 1.970 123.203 121.223 0.017 0.000 2.013 46 L HA -0.222 4.117 4.340 -0.002 0.000 0.212 46 L C 1.559 178.430 176.870 0.001 0.000 1.073 46 L CA 2.043 56.892 54.840 0.015 0.000 0.753 46 L CB -0.651 41.411 42.059 0.004 0.000 0.890 46 L HN 0.007 nan 8.230 nan 0.000 0.432 47 D N -0.722 119.676 120.400 -0.004 0.000 2.144 47 D HA -0.214 4.425 4.640 -0.002 0.000 0.200 47 D C 2.121 178.419 176.300 -0.004 0.000 0.978 47 D CA 1.328 55.324 54.000 -0.006 0.000 0.833 47 D CB -0.074 40.722 40.800 -0.008 0.000 0.961 47 D HN 0.434 nan 8.370 nan 0.000 0.470 48 K N 0.951 121.351 120.400 0.000 0.000 2.057 48 K HA -0.085 4.234 4.320 -0.002 0.000 0.207 48 K C 1.991 178.593 176.600 0.003 0.000 1.049 48 K CA 1.293 57.582 56.287 0.003 0.000 0.931 48 K CB 0.006 32.510 32.500 0.007 0.000 0.714 48 K HN 0.011 nan 8.250 nan 0.000 0.440 49 A N 1.032 123.854 122.820 0.004 0.000 1.898 49 A HA -0.077 4.242 4.320 -0.002 0.000 0.216 49 A C 1.966 179.532 177.584 -0.030 0.000 1.181 49 A CA 1.166 53.196 52.037 -0.012 0.000 0.620 49 A CB -0.341 18.646 19.000 -0.022 0.000 0.819 49 A HN 0.301 nan 8.150 nan 0.000 0.442 50 I N -1.065 119.489 120.570 -0.028 0.000 2.716 50 I HA 0.060 4.229 4.170 -0.002 0.000 0.259 50 I C 1.815 177.924 176.117 -0.013 0.000 1.172 50 I CA 1.331 62.617 61.300 -0.024 0.000 1.478 50 I CB -1.639 36.349 38.000 -0.019 0.000 1.104 50 I HN 0.538 nan 8.210 nan 0.000 0.439 51 G N 2.731 111.526 108.800 -0.009 0.000 2.149 51 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.235 51 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.235 51 G C 0.370 175.267 174.900 -0.005 0.000 1.018 51 G CA 0.494 45.590 45.100 -0.006 0.000 0.728 51 G HN 0.622 nan 8.290 nan 0.000 0.508 52 R N -1.854 118.643 120.500 -0.005 0.000 2.728 52 R HA 0.411 4.750 4.340 -0.002 0.000 0.274 52 R C -1.258 175.039 176.300 -0.005 0.000 1.030 52 R CA -0.811 55.286 56.100 -0.004 0.000 0.876 52 R CB 0.102 30.399 30.300 -0.004 0.000 1.259 52 R HN 0.037 nan 8.270 nan 0.000 0.468 53 N N 0.765 119.462 118.700 -0.005 0.000 2.402 53 N HA 0.027 4.766 4.740 -0.002 0.000 0.259 53 N C 0.844 176.351 175.510 -0.005 0.000 1.167 53 N CA 0.380 53.426 53.050 -0.006 0.000 0.949 53 N CB 1.197 39.681 38.487 -0.005 0.000 1.212 53 N HN 0.651 nan 8.380 nan 0.000 0.493 54 T N 0.357 114.907 114.554 -0.005 0.000 3.009 54 T HA 0.013 4.362 4.350 -0.002 0.000 0.258 54 T C 0.994 175.692 174.700 -0.003 0.000 1.063 54 T CA 0.284 62.382 62.100 -0.003 0.000 1.139 54 T CB -0.087 68.779 68.868 -0.002 0.000 0.890 54 T HN 0.539 nan 8.240 nan 0.000 0.471 55 N N 0.679 119.375 118.700 -0.008 0.000 2.782 55 N HA -0.151 4.588 4.740 -0.002 0.000 0.251 55 N C 0.927 176.432 175.510 -0.009 0.000 1.101 55 N CA 1.530 54.574 53.050 -0.009 0.000 0.764 55 N CB -1.573 36.911 38.487 -0.005 0.000 1.122 55 N HN 1.233 nan 8.380 nan 0.000 0.561 56 G N -2.920 105.874 108.800 -0.010 0.000 2.157 56 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.248 56 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.248 56 G C -0.132 174.778 174.900 0.018 0.000 0.979 56 G CA 0.368 45.465 45.100 -0.006 0.000 0.650 56 G HN 0.940 nan 8.290 nan 0.000 0.529 57 V N 1.575 121.499 119.914 0.017 0.000 2.709 57 V HA 0.808 4.927 4.120 -0.002 0.000 0.308 57 V C 0.392 176.499 176.094 0.022 0.000 1.062 57 V CA -0.374 61.941 62.300 0.026 0.000 0.901 57 V CB 1.889 33.724 31.823 0.020 0.000 1.003 57 V HN 0.756 nan 8.190 nan 0.000 0.425 58 I N 0.733 121.320 120.570 0.028 0.000 3.239 58 I HA 0.892 5.062 4.170 -0.002 0.000 0.314 58 I C 0.212 176.341 176.117 0.020 0.000 1.126 58 I CA -0.693 60.619 61.300 0.020 0.000 0.973 58 I CB 2.487 40.500 38.000 0.020 0.000 1.252 58 I HN 0.639 nan 8.210 nan 0.000 0.463 59 T N -1.225 113.338 114.554 0.015 0.000 2.881 59 T HA 0.327 4.677 4.350 -0.002 0.000 0.278 59 T C 0.751 175.462 174.700 0.018 0.000 0.982 59 T CA -0.441 61.668 62.100 0.014 0.000 0.989 59 T CB 1.778 70.652 68.868 0.010 0.000 1.058 59 T HN 0.890 nan 8.240 nan 0.000 0.529 60 K N 0.349 120.758 120.400 0.015 0.000 2.032 60 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 60 K C 1.633 178.247 176.600 0.024 0.000 1.048 60 K CA 2.053 58.350 56.287 0.016 0.000 0.927 60 K CB -0.425 32.081 32.500 0.009 0.000 0.712 60 K HN 0.625 nan 8.250 nan 0.000 0.441 61 D N 0.546 120.958 120.400 0.018 0.000 2.104 61 D HA -0.171 4.469 4.640 -0.002 0.000 0.194 61 D C 1.781 178.097 176.300 0.027 0.000 0.994 61 D CA 1.372 55.384 54.000 0.020 0.000 0.830 61 D CB -0.121 40.686 40.800 0.011 0.000 0.959 61 D HN 0.431 nan 8.370 nan 0.000 0.452 62 E N 0.613 120.825 120.200 0.020 0.000 2.077 62 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 62 E C 2.161 178.777 176.600 0.027 0.000 0.989 62 E CA 0.909 57.319 56.400 0.016 0.000 0.800 62 E CB -0.053 29.651 29.700 0.007 0.000 0.746 62 E HN 0.183 nan 8.360 nan 0.000 0.452 63 A N 1.404 124.247 122.820 0.038 0.000 1.883 63 A HA -0.276 4.043 4.320 -0.002 0.000 0.217 63 A C 1.928 179.580 177.584 0.113 0.000 1.186 63 A CA 1.744 53.816 52.037 0.059 0.000 0.624 63 A CB -0.487 18.542 19.000 0.048 0.000 0.822 63 A HN 0.175 nan 8.150 nan 0.000 0.444 64 E N -0.804 119.465 120.200 0.116 0.000 2.204 64 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 64 E C 2.057 178.771 176.600 0.189 0.000 0.989 64 E CA 1.130 57.647 56.400 0.195 0.000 0.824 64 E CB -0.051 29.727 29.700 0.130 0.000 0.756 64 E HN 0.678 nan 8.360 nan 0.000 0.477 65 K N 0.924 121.389 120.400 0.109 0.000 2.057 65 K HA -0.114 4.205 4.320 -0.002 0.000 0.206 65 K C 2.035 178.698 176.600 0.105 0.000 1.050 65 K CA 0.768 57.103 56.287 0.081 0.000 0.935 65 K CB 0.012 32.534 32.500 0.037 0.000 0.715 65 K HN 0.091 nan 8.250 nan 0.000 0.439 66 L N 0.437 121.713 121.223 0.088 0.000 2.079 66 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 66 L C 2.506 179.542 176.870 0.276 0.000 1.081 66 L CA 0.975 55.855 54.840 0.066 0.000 0.752 66 L CB -0.571 41.420 42.059 -0.113 0.000 0.896 66 L HN 0.215 nan 8.230 nan 0.000 0.433 67 F N 1.563 121.614 119.950 0.168 0.000 2.075 67 F HA -0.210 4.316 4.527 -0.001 0.000 0.297 67 F C 2.511 178.511 175.800 0.334 0.000 1.113 67 F CA 1.436 59.610 58.000 0.290 0.000 1.218 67 F CB -0.700 38.455 39.000 0.257 0.000 0.984 67 F HN 0.118 nan 8.300 nan 0.000 0.472 68 N N 0.551 119.405 118.700 0.256 0.000 2.094 68 N HA -0.229 4.510 4.740 -0.002 0.000 0.191 68 N C 1.827 177.427 175.510 0.150 0.000 1.023 68 N CA 1.848 54.998 53.050 0.166 0.000 0.857 68 N CB -0.541 37.992 38.487 0.076 0.000 1.013 68 N HN 0.546 nan 8.380 nan 0.000 0.426 69 Q N 0.235 120.123 119.800 0.146 0.000 2.119 69 Q HA -0.090 4.249 4.340 -0.002 0.000 0.201 69 Q C 1.075 177.152 176.000 0.130 0.000 0.972 69 Q CA 0.955 56.826 55.803 0.112 0.000 0.847 69 Q CB 0.025 28.816 28.738 0.088 0.000 0.903 69 Q HN 0.324 nan 8.270 nan 0.000 0.433 70 D N -0.038 120.485 120.400 0.205 0.000 2.183 70 D HA -0.089 4.550 4.640 -0.002 0.000 0.203 70 D C 1.957 178.386 176.300 0.216 0.000 0.969 70 D CA 0.691 54.811 54.000 0.200 0.000 0.842 70 D CB 0.033 40.997 40.800 0.273 0.000 0.957 70 D HN 0.033 nan 8.370 nan 0.000 0.484 71 V N 1.138 121.157 119.914 0.175 0.000 2.307 71 V HA -0.216 3.903 4.120 -0.002 0.000 0.245 71 V C 2.176 178.272 176.094 0.003 0.000 1.045 71 V CA 1.679 63.978 62.300 -0.002 0.000 1.024 71 V CB -0.377 31.167 31.823 -0.465 0.000 0.651 71 V HN 0.076 nan 8.190 nan 0.000 0.449 72 D N 0.375 120.800 120.400 0.042 0.000 2.116 72 D HA -0.182 4.457 4.640 -0.002 0.000 0.193 72 D C 2.173 178.480 176.300 0.013 0.000 0.998 72 D CA 1.809 55.830 54.000 0.034 0.000 0.836 72 D CB -0.224 40.608 40.800 0.054 0.000 0.951 72 D HN 0.360 nan 8.370 nan 0.000 0.449 73 A N 0.550 123.384 122.820 0.024 0.000 1.908 73 A HA -0.076 4.243 4.320 -0.002 0.000 0.218 73 A C 2.381 179.952 177.584 -0.021 0.000 1.181 73 A CA 2.699 54.737 52.037 0.001 0.000 0.627 73 A CB -1.008 17.994 19.000 0.004 0.000 0.818 73 A HN 0.326 nan 8.150 nan 0.000 0.445 74 A N -0.616 122.200 122.820 -0.006 0.000 1.877 74 A HA 0.008 4.327 4.320 -0.002 0.000 0.216 74 A C 2.254 179.790 177.584 -0.081 0.000 1.186 74 A CA 1.835 53.859 52.037 -0.022 0.000 0.620 74 A CB -1.021 18.013 19.000 0.056 0.000 0.822 74 A HN 0.418 nan 8.150 nan 0.000 0.443 75 V N -0.108 119.753 119.914 -0.088 0.000 2.261 75 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 75 V C 2.620 178.617 176.094 -0.162 0.000 1.047 75 V CA 2.357 64.561 62.300 -0.161 0.000 1.015 75 V CB -0.876 30.894 31.823 -0.088 0.000 0.642 75 V HN 0.523 nan 8.190 nan 0.000 0.446 76 R N 0.055 120.503 120.500 -0.086 0.000 2.103 76 R HA -0.152 4.187 4.340 -0.002 0.000 0.242 76 R C 2.449 178.700 176.300 -0.082 0.000 1.142 76 R CA 1.598 57.657 56.100 -0.068 0.000 0.960 76 R CB -0.877 29.403 30.300 -0.034 0.000 0.858 76 R HN 0.627 nan 8.270 nan 0.000 0.439 77 G N 0.874 109.624 108.800 -0.083 0.000 2.421 77 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.216 77 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.216 77 G C 1.422 176.258 174.900 -0.107 0.000 1.171 77 G CA 0.737 45.788 45.100 -0.081 0.000 0.775 77 G HN 0.193 nan 8.290 nan 0.000 0.543 78 I N 0.536 121.006 120.570 -0.167 0.000 2.151 78 I HA -0.185 3.984 4.170 -0.002 0.000 0.243 78 I C 2.656 178.656 176.117 -0.194 0.000 1.080 78 I CA 0.892 62.057 61.300 -0.224 0.000 1.339 78 I CB -0.179 37.545 38.000 -0.460 0.000 1.039 78 I HN 0.130 nan 8.210 nan 0.000 0.409 79 L N 0.025 121.126 121.223 -0.203 0.000 2.265 79 L HA -0.153 4.186 4.340 -0.002 0.000 0.215 79 L C 2.318 179.155 176.870 -0.056 0.000 1.117 79 L CA 1.114 55.886 54.840 -0.113 0.000 0.782 79 L CB -0.484 41.523 42.059 -0.086 0.000 0.914 79 L HN 0.249 nan 8.230 nan 0.000 0.441 80 R N -0.973 119.492 120.500 -0.057 0.000 2.290 80 R HA 0.075 4.414 4.340 -0.002 0.000 0.197 80 R C 0.581 176.864 176.300 -0.029 0.000 0.913 80 R CA -0.177 55.902 56.100 -0.034 0.000 1.040 80 R CB -0.038 30.243 30.300 -0.033 0.000 0.992 80 R HN 0.156 nan 8.270 nan 0.000 0.500 81 N N 1.156 119.834 118.700 -0.038 0.000 2.422 81 N HA 0.107 4.846 4.740 -0.002 0.000 0.264 81 N C 0.441 175.944 175.510 -0.011 0.000 1.063 81 N CA 0.007 53.041 53.050 -0.026 0.000 0.959 81 N CB 1.682 40.149 38.487 -0.033 0.000 1.087 81 N HN 0.068 nan 8.380 nan 0.000 0.483 82 A N 4.156 126.974 122.820 -0.004 0.000 2.015 82 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 82 A C 1.900 179.490 177.584 0.011 0.000 1.163 82 A CA 1.284 53.323 52.037 0.005 0.000 0.646 82 A CB -0.022 18.980 19.000 0.003 0.000 0.806 82 A HN 0.645 nan 8.150 nan 0.000 0.448 83 K N -0.723 119.682 120.400 0.009 0.000 2.305 83 K HA 0.270 4.589 4.320 -0.002 0.000 0.199 83 K C 1.560 178.174 176.600 0.023 0.000 1.047 83 K CA 0.557 56.853 56.287 0.015 0.000 0.976 83 K CB -0.073 32.434 32.500 0.013 0.000 0.765 83 K HN 0.496 nan 8.250 nan 0.000 0.474 84 L N -0.528 120.706 121.223 0.019 0.000 2.286 84 L HA 0.079 4.418 4.340 -0.002 0.000 0.203 84 L C 2.199 179.111 176.870 0.070 0.000 1.068 84 L CA 0.398 55.257 54.840 0.032 0.000 0.811 84 L CB -0.274 41.781 42.059 -0.007 0.000 0.989 84 L HN 0.056 nan 8.230 nan 0.000 0.467 85 K N 0.760 121.188 120.400 0.045 0.000 2.034 85 K HA -0.202 4.117 4.320 -0.002 0.000 0.214 85 K C -0.589 176.088 176.600 0.130 0.000 1.051 85 K CA 2.027 58.362 56.287 0.080 0.000 0.931 85 K CB -0.780 31.745 32.500 0.041 0.000 0.715 85 K HN 0.181 nan 8.250 nan 0.000 0.446 86 P HA -0.102 nan 4.420 nan 0.000 0.218 86 P C 1.473 178.826 177.300 0.088 0.000 1.149 86 P CA 0.996 64.141 63.100 0.075 0.000 0.817 86 P CB 0.004 31.731 31.700 0.044 0.000 0.785 87 V N -1.009 118.965 119.914 0.100 0.000 2.307 87 V HA -0.239 3.880 4.120 -0.002 0.000 0.245 87 V C 2.528 178.704 176.094 0.138 0.000 1.045 87 V CA 1.605 63.964 62.300 0.098 0.000 1.024 87 V CB -1.560 30.311 31.823 0.080 0.000 0.651 87 V HN -0.016 nan 8.190 nan 0.000 0.449 88 Y N 1.484 121.810 120.300 0.044 0.000 2.207 88 Y HA -0.251 4.297 4.550 -0.003 0.000 0.287 88 Y C 2.291 178.222 175.900 0.051 0.000 1.156 88 Y CA 1.999 60.132 58.100 0.054 0.000 1.182 88 Y CB -0.233 38.249 38.460 0.037 0.000 0.979 88 Y HN 0.305 nan 8.280 nan 0.000 0.521 89 D N -0.799 119.676 120.400 0.126 0.000 2.219 89 D HA -0.141 4.498 4.640 -0.002 0.000 0.205 89 D C 2.364 178.657 176.300 -0.012 0.000 0.970 89 D CA 1.470 55.496 54.000 0.043 0.000 0.851 89 D CB -0.328 40.528 40.800 0.093 0.000 0.943 89 D HN 0.517 nan 8.370 nan 0.000 0.488 90 S N -0.277 115.431 115.700 0.013 0.000 2.453 90 S HA -0.023 4.446 4.470 -0.002 0.000 0.231 90 S C 1.173 175.793 174.600 0.033 0.000 1.005 90 S CA 0.074 58.289 58.200 0.025 0.000 0.949 90 S CB -0.299 62.925 63.200 0.040 0.000 0.774 90 S HN 0.119 nan 8.310 nan 0.000 0.510 91 L N 3.129 124.344 121.223 -0.013 0.000 2.453 91 L HA 0.325 4.664 4.340 -0.002 0.000 0.261 91 L C 0.691 177.513 176.870 -0.079 0.000 1.179 91 L CA -0.784 54.053 54.840 -0.005 0.000 0.813 91 L CB 0.285 42.320 42.059 -0.040 0.000 1.110 91 L HN 0.364 nan 8.230 nan 0.000 0.466 92 D N 1.016 121.376 120.400 -0.067 0.000 2.383 92 D HA 0.141 4.781 4.640 -0.002 0.000 0.248 92 D C 0.733 176.945 176.300 -0.146 0.000 1.170 92 D CA -0.190 53.753 54.000 -0.095 0.000 0.977 92 D CB 1.559 42.301 40.800 -0.098 0.000 1.120 92 D HN 0.567 nan 8.370 nan 0.000 0.481 93 A N 0.854 123.605 122.820 -0.115 0.000 1.940 93 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 93 A C 2.331 179.832 177.584 -0.139 0.000 1.176 93 A CA 1.482 53.461 52.037 -0.098 0.000 0.631 93 A CB -0.858 18.127 19.000 -0.025 0.000 0.814 93 A HN 0.448 nan 8.150 nan 0.000 0.446 94 V N 0.096 119.869 119.914 -0.235 0.000 2.307 94 V HA -0.267 3.852 4.120 -0.002 0.000 0.245 94 V C 2.586 178.375 176.094 -0.508 0.000 1.045 94 V CA 2.217 64.223 62.300 -0.490 0.000 1.024 94 V CB -0.864 30.545 31.823 -0.690 0.000 0.651 94 V HN 0.558 nan 8.190 nan 0.000 0.449 95 R N -0.090 120.179 120.500 -0.386 0.000 2.120 95 R HA -0.114 4.225 4.340 -0.002 0.000 0.234 95 R C 2.475 178.651 176.300 -0.207 0.000 1.123 95 R CA 1.204 57.115 56.100 -0.314 0.000 0.975 95 R CB -0.403 29.832 30.300 -0.107 0.000 0.866 95 R HN 0.483 nan 8.270 nan 0.000 0.446 96 R N 0.643 121.032 120.500 -0.185 0.000 2.105 96 R HA -0.113 4.226 4.340 -0.002 0.000 0.239 96 R C 2.397 178.696 176.300 -0.002 0.000 1.135 96 R CA 1.435 57.450 56.100 -0.140 0.000 0.967 96 R CB -0.438 29.668 30.300 -0.323 0.000 0.861 96 R HN 0.233 nan 8.270 nan 0.000 0.442 97 A N 1.334 124.095 122.820 -0.099 0.000 1.908 97 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 97 A C 2.398 179.885 177.584 -0.161 0.000 1.181 97 A CA 1.800 53.796 52.037 -0.068 0.000 0.627 97 A CB -0.679 18.360 19.000 0.066 0.000 0.818 97 A HN 0.414 nan 8.150 nan 0.000 0.445 98 A N -0.216 122.376 122.820 -0.380 0.000 1.902 98 A HA 0.140 4.459 4.320 -0.002 0.000 0.217 98 A C 2.489 179.891 177.584 -0.304 0.000 1.181 98 A CA 2.133 53.825 52.037 -0.575 0.000 0.623 98 A CB -0.989 17.176 19.000 -1.392 0.000 0.818 98 A HN 1.116 nan 8.150 nan 0.000 0.443 99 A N -0.289 122.513 122.820 -0.029 0.000 1.972 99 A HA -0.031 4.288 4.320 -0.002 0.000 0.219 99 A C 2.059 179.717 177.584 0.122 0.000 1.169 99 A CA 1.472 53.666 52.037 0.262 0.000 0.635 99 A CB -0.557 18.691 19.000 0.413 0.000 0.810 99 A HN 0.516 nan 8.150 nan 0.000 0.446 100 I N -0.305 120.316 120.570 0.085 0.000 2.353 100 I HA -0.192 3.977 4.170 -0.002 0.000 0.248 100 I C 2.431 178.575 176.117 0.045 0.000 1.119 100 I CA 0.998 62.324 61.300 0.043 0.000 1.417 100 I CB -0.415 37.590 38.000 0.008 0.000 1.078 100 I HN 0.358 nan 8.210 nan 0.000 0.421 101 N N 1.545 120.245 118.700 0.001 0.000 2.061 101 N HA -0.216 4.523 4.740 -0.002 0.000 0.193 101 N C 1.942 177.508 175.510 0.093 0.000 1.030 101 N CA 1.891 54.958 53.050 0.028 0.000 0.856 101 N CB -0.117 38.380 38.487 0.017 0.000 1.023 101 N HN 0.274 nan 8.380 nan 0.000 0.424 102 M N -0.132 119.473 119.600 0.008 0.000 2.065 102 M HA -0.148 4.331 4.480 -0.002 0.000 0.259 102 M C 2.273 178.514 176.300 -0.098 0.000 1.069 102 M CA 1.224 56.440 55.300 -0.141 0.000 1.110 102 M CB -0.357 32.047 32.600 -0.327 0.000 1.328 102 M HN -0.047 nan 8.290 nan 0.000 0.405 103 V N -0.117 119.774 119.914 -0.037 0.000 2.407 103 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 103 V C 2.118 178.236 176.094 0.041 0.000 1.055 103 V CA 1.792 64.077 62.300 -0.025 0.000 1.049 103 V CB -0.729 31.076 31.823 -0.030 0.000 0.662 103 V HN 0.363 nan 8.190 nan 0.000 0.455 104 F N 0.551 120.478 119.950 -0.039 0.000 2.134 104 F HA -0.221 4.305 4.527 -0.002 0.000 0.299 104 F C 2.540 178.352 175.800 0.020 0.000 1.097 104 F CA 2.351 60.352 58.000 0.002 0.000 1.264 104 F CB -0.158 38.862 39.000 0.033 0.000 1.001 104 F HN 0.132 nan 8.300 nan 0.000 0.479 105 Q N 0.053 120.027 119.800 0.290 0.000 2.096 105 Q HA -0.139 4.200 4.340 -0.002 0.000 0.197 105 Q C 1.822 177.870 176.000 0.081 0.000 0.964 105 Q CA 1.791 57.726 55.803 0.220 0.000 0.838 105 Q CB -0.017 28.874 28.738 0.255 0.000 0.906 105 Q HN 0.632 nan 8.270 nan 0.000 0.444 106 M N -2.679 116.924 119.600 0.006 0.000 2.306 106 M HA 0.426 4.905 4.480 -0.002 0.000 0.292 106 M C 0.459 176.734 176.300 -0.041 0.000 1.018 106 M CA 0.328 55.618 55.300 -0.016 0.000 1.007 106 M CB 1.420 33.988 32.600 -0.053 0.000 1.510 106 M HN 0.074 nan 8.290 nan 0.000 0.537 107 G N 1.779 110.543 108.800 -0.061 0.000 2.787 107 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.685 107 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.685 107 G C -0.167 174.698 174.900 -0.058 0.000 1.437 107 G CA 0.066 45.126 45.100 -0.067 0.000 0.872 107 G HN 0.558 nan 8.290 nan 0.000 0.566 108 E N -0.611 119.557 120.200 -0.053 0.000 2.118 108 E HA -0.113 4.236 4.350 -0.002 0.000 0.195 108 E C 2.680 179.267 176.600 -0.021 0.000 0.992 108 E CA 1.727 58.102 56.400 -0.043 0.000 0.804 108 E CB -0.067 29.609 29.700 -0.040 0.000 0.741 108 E HN 0.528 nan 8.360 nan 0.000 0.458 109 T N -0.751 113.794 114.554 -0.016 0.000 2.951 109 T HA -0.051 4.298 4.350 -0.002 0.000 0.268 109 T C 1.614 176.333 174.700 0.031 0.000 1.073 109 T CA 1.007 63.110 62.100 0.004 0.000 1.134 109 T CB -0.126 68.738 68.868 -0.006 0.000 0.884 109 T HN 0.345 nan 8.240 nan 0.000 0.479 110 G N 0.298 109.112 108.800 0.022 0.000 2.403 110 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.216 110 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.216 110 G C 1.383 176.356 174.900 0.120 0.000 1.154 110 G CA 0.374 45.512 45.100 0.062 0.000 0.784 110 G HN 0.452 nan 8.290 nan 0.000 0.538 111 V N 1.441 121.369 119.914 0.023 0.000 3.630 111 V HA 0.176 4.295 4.120 -0.002 0.000 0.273 111 V C 2.745 178.944 176.094 0.175 0.000 1.248 111 V CA 0.790 63.082 62.300 -0.012 0.000 1.170 111 V CB -0.142 31.582 31.823 -0.166 0.000 0.899 111 V HN 0.455 nan 8.190 nan 0.000 0.457 112 A N 1.103 124.017 122.820 0.158 0.000 1.855 112 A HA -0.049 4.270 4.320 -0.002 0.000 0.215 112 A C 2.260 179.920 177.584 0.127 0.000 1.191 112 A CA 1.650 53.756 52.037 0.115 0.000 0.613 112 A CB -0.935 18.102 19.000 0.062 0.000 0.829 112 A HN 0.543 nan 8.150 nan 0.000 0.442 113 G N -2.253 106.616 108.800 0.114 0.000 2.990 113 G HA2 0.124 4.083 3.960 -0.002 0.000 0.206 113 G HA3 0.124 4.083 3.960 -0.002 0.000 0.206 113 G C 0.529 175.310 174.900 -0.198 0.000 1.169 113 G CA 0.126 45.196 45.100 -0.049 0.000 0.819 113 G HN 0.382 nan 8.290 nan 0.000 0.517 114 F N 0.616 120.554 119.950 -0.019 0.000 2.660 114 F HA 0.159 4.685 4.527 -0.003 0.000 0.302 114 F C 2.327 178.108 175.800 -0.031 0.000 1.103 114 F CA 0.018 58.002 58.000 -0.027 0.000 1.340 114 F CB 0.012 38.979 39.000 -0.055 0.000 1.048 114 F HN -0.004 nan 8.300 nan 0.000 0.551 115 T N -0.120 114.481 114.554 0.078 0.000 2.649 115 T HA -0.277 4.072 4.350 -0.002 0.000 0.268 115 T C 1.883 176.595 174.700 0.020 0.000 1.036 115 T CA 1.952 64.076 62.100 0.039 0.000 1.157 115 T CB -0.225 68.648 68.868 0.009 0.000 0.861 115 T HN 0.284 nan 8.240 nan 0.000 0.445 116 N N 0.945 119.645 118.700 -0.001 0.000 2.244 116 N HA -0.011 4.728 4.740 -0.002 0.000 0.183 116 N C 2.136 177.648 175.510 0.003 0.000 1.016 116 N CA 0.987 54.031 53.050 -0.010 0.000 0.866 116 N CB -0.420 38.051 38.487 -0.027 0.000 0.980 116 N HN 0.345 nan 8.380 nan 0.000 0.430 117 S N 1.380 117.105 115.700 0.042 0.000 2.387 117 S HA 0.085 4.554 4.470 -0.002 0.000 0.226 117 S C 2.167 176.764 174.600 -0.005 0.000 1.026 117 S CA 0.377 58.606 58.200 0.048 0.000 0.972 117 S CB -0.180 63.121 63.200 0.168 0.000 0.814 117 S HN 0.224 nan 8.310 nan 0.000 0.477 118 L N 1.320 122.554 121.223 0.019 0.000 2.012 118 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 118 L C 2.807 179.661 176.870 -0.027 0.000 1.073 118 L CA 1.614 56.448 54.840 -0.010 0.000 0.748 118 L CB -0.520 41.551 42.059 0.021 0.000 0.891 118 L HN 0.292 nan 8.230 nan 0.000 0.431 119 R N 0.232 120.718 120.500 -0.023 0.000 2.081 119 R HA -0.180 4.159 4.340 -0.002 0.000 0.235 119 R C 2.298 178.555 176.300 -0.071 0.000 1.131 119 R CA 1.562 57.639 56.100 -0.039 0.000 0.960 119 R CB -0.165 30.117 30.300 -0.031 0.000 0.856 119 R HN 0.284 nan 8.270 nan 0.000 0.436 120 M N 0.370 119.925 119.600 -0.075 0.000 2.175 120 M HA -0.137 4.342 4.480 -0.002 0.000 0.264 120 M C 2.180 178.376 176.300 -0.173 0.000 1.063 120 M CA 1.382 56.614 55.300 -0.114 0.000 1.119 120 M CB -0.055 32.496 32.600 -0.082 0.000 1.377 120 M HN 0.212 nan 8.290 nan 0.000 0.415 121 L N -0.392 120.757 121.223 -0.124 0.000 2.017 121 L HA -0.253 4.086 4.340 -0.002 0.000 0.208 121 L C 2.626 179.407 176.870 -0.149 0.000 1.073 121 L CA 1.524 56.301 54.840 -0.103 0.000 0.745 121 L CB -0.644 41.372 42.059 -0.071 0.000 0.894 121 L HN 0.389 nan 8.230 nan 0.000 0.432 122 Q N -0.120 119.626 119.800 -0.090 0.000 2.135 122 Q HA -0.271 4.068 4.340 -0.002 0.000 0.204 122 Q C 2.043 177.958 176.000 -0.142 0.000 0.981 122 Q CA 1.608 57.369 55.803 -0.071 0.000 0.856 122 Q CB 0.031 28.746 28.738 -0.038 0.000 0.902 122 Q HN 0.521 nan 8.270 nan 0.000 0.425 123 Q N -0.279 119.404 119.800 -0.195 0.000 2.472 123 Q HA -0.036 4.304 4.340 -0.002 0.000 0.208 123 Q C -0.232 175.541 176.000 -0.378 0.000 0.958 123 Q CA 0.497 56.165 55.803 -0.225 0.000 0.932 123 Q CB 0.362 28.988 28.738 -0.186 0.000 1.007 123 Q HN 0.284 nan 8.270 nan 0.000 0.508 124 K N -0.166 119.840 120.400 -0.656 0.000 3.281 124 K HA -0.186 4.133 4.320 -0.002 0.000 0.295 124 K C -0.654 175.097 176.600 -1.414 0.000 1.233 124 K CA 0.572 56.033 56.287 -1.377 0.000 0.866 124 K CB -1.319 30.706 32.500 -0.792 0.000 1.265 124 K HN 0.241 nan 8.250 nan 0.000 0.482 125 R N 0.507 120.513 120.500 -0.823 0.000 3.235 125 R HA 0.093 4.432 4.340 -0.002 0.000 0.232 125 R C 0.745 176.862 176.300 -0.305 0.000 1.475 125 R CA -0.312 55.501 56.100 -0.478 0.000 1.405 125 R CB -0.276 29.874 30.300 -0.251 0.000 1.266 125 R HN 0.259 nan 8.270 nan 0.000 0.650 126 W N 0.952 122.251 121.300 -0.002 0.000 2.333 126 W HA -0.196 4.464 4.660 -0.000 0.000 0.316 126 W C 1.247 177.777 176.519 0.017 0.000 1.215 126 W CA 0.614 57.966 57.345 0.012 0.000 1.278 126 W CB -0.171 29.306 29.460 0.028 0.000 1.154 126 W HN 0.370 nan 8.180 nan 0.000 0.486 127 D N 0.270 120.800 120.400 0.217 0.000 2.117 127 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 127 D C 1.795 178.144 176.300 0.082 0.000 0.987 127 D CA 1.650 55.731 54.000 0.134 0.000 0.829 127 D CB -0.539 40.318 40.800 0.095 0.000 0.961 127 D HN 0.263 nan 8.370 nan 0.000 0.460 128 E N 0.381 120.606 120.200 0.041 0.000 2.110 128 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 128 E C 2.060 178.675 176.600 0.025 0.000 0.988 128 E CA 1.116 57.524 56.400 0.013 0.000 0.804 128 E CB -0.093 29.593 29.700 -0.022 0.000 0.745 128 E HN 0.231 nan 8.360 nan 0.000 0.458 129 A N 1.292 124.137 122.820 0.040 0.000 1.933 129 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 129 A C 2.383 180.020 177.584 0.088 0.000 1.175 129 A CA 1.578 53.643 52.037 0.047 0.000 0.628 129 A CB -0.703 18.328 19.000 0.051 0.000 0.814 129 A HN 0.296 nan 8.150 nan 0.000 0.444 130 A N -0.583 122.312 122.820 0.124 0.000 1.908 130 A HA -0.044 4.275 4.320 -0.002 0.000 0.218 130 A C 2.256 179.884 177.584 0.074 0.000 1.181 130 A CA 1.896 54.015 52.037 0.137 0.000 0.627 130 A CB -0.939 18.150 19.000 0.148 0.000 0.818 130 A HN 0.377 nan 8.150 nan 0.000 0.445 131 V N 0.942 120.880 119.914 0.041 0.000 2.307 131 V HA -0.246 3.873 4.120 -0.002 0.000 0.245 131 V C 2.502 178.589 176.094 -0.011 0.000 1.045 131 V CA 2.108 64.404 62.300 -0.007 0.000 1.024 131 V CB -0.853 30.967 31.823 -0.004 0.000 0.651 131 V HN 0.736 nan 8.190 nan 0.000 0.449 132 N N 0.118 118.829 118.700 0.020 0.000 2.166 132 N HA -0.141 4.598 4.740 -0.002 0.000 0.186 132 N C 1.840 177.401 175.510 0.085 0.000 1.019 132 N CA 1.373 54.439 53.050 0.027 0.000 0.856 132 N CB -0.074 38.429 38.487 0.027 0.000 0.993 132 N HN 0.431 nan 8.380 nan 0.000 0.426 133 L N 0.628 121.948 121.223 0.163 0.000 2.141 133 L HA -0.081 4.258 4.340 -0.002 0.000 0.209 133 L C 2.458 179.533 176.870 0.341 0.000 1.094 133 L CA 0.949 56.013 54.840 0.374 0.000 0.763 133 L CB -0.327 42.007 42.059 0.458 0.000 0.908 133 L HN 0.147 nan 8.230 nan 0.000 0.437 134 A N -0.532 122.295 122.820 0.012 0.000 2.119 134 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 134 A C 1.348 178.753 177.584 -0.298 0.000 1.153 134 A CA 0.742 52.507 52.037 -0.454 0.000 0.692 134 A CB -0.215 18.319 19.000 -0.777 0.000 0.799 134 A HN 0.240 nan 8.150 nan 0.000 0.458 135 K N 1.797 122.150 120.400 -0.078 0.000 2.502 135 K HA 0.223 4.542 4.320 -0.002 0.000 0.244 135 K C -0.569 176.054 176.600 0.038 0.000 1.249 135 K CA 0.243 56.513 56.287 -0.029 0.000 1.193 135 K CB -0.205 32.273 32.500 -0.036 0.000 1.674 135 K HN 0.535 nan 8.250 nan 0.000 0.302 136 S N -1.232 114.552 115.700 0.140 0.000 2.596 136 S HA 0.286 4.755 4.470 -0.002 0.000 0.270 136 S C 0.604 175.359 174.600 0.258 0.000 1.155 136 S CA -1.138 57.174 58.200 0.187 0.000 0.827 136 S CB 2.068 65.482 63.200 0.356 0.000 1.130 136 S HN 0.472 nan 8.310 nan 0.000 0.467 137 R N -0.176 120.461 120.500 0.227 0.000 2.091 137 R HA -0.125 4.214 4.340 -0.002 0.000 0.238 137 R C 1.950 178.433 176.300 0.305 0.000 1.136 137 R CA 2.121 58.354 56.100 0.221 0.000 0.959 137 R CB -0.589 29.819 30.300 0.181 0.000 0.856 137 R HN 0.786 nan 8.270 nan 0.000 0.437 138 W N 0.748 122.181 121.300 0.222 0.000 2.302 138 W HA -0.342 4.317 4.660 -0.000 0.000 0.320 138 W C 1.896 178.545 176.519 0.217 0.000 1.241 138 W CA 2.117 59.603 57.345 0.234 0.000 1.264 138 W CB -1.067 28.597 29.460 0.340 0.000 1.154 138 W HN 0.239 nan 8.180 nan 0.000 0.483 139 Y N 1.627 121.896 120.300 -0.052 0.000 2.145 139 Y HA -0.270 4.279 4.550 -0.001 0.000 0.286 139 Y C 2.215 178.015 175.900 -0.166 0.000 1.145 139 Y CA 2.813 60.720 58.100 -0.321 0.000 1.148 139 Y CB -1.022 37.358 38.460 -0.134 0.000 0.981 139 Y HN 0.090 nan 8.280 nan 0.000 0.507 140 N N -0.652 118.095 118.700 0.077 0.000 2.188 140 N HA -0.187 4.552 4.740 -0.002 0.000 0.184 140 N C 1.705 177.167 175.510 -0.080 0.000 1.018 140 N CA 1.317 54.366 53.050 -0.002 0.000 0.858 140 N CB -0.103 38.439 38.487 0.092 0.000 0.989 140 N HN 0.342 nan 8.380 nan 0.000 0.426 141 Q N -0.230 119.550 119.800 -0.034 0.000 2.062 141 Q HA 0.018 4.357 4.340 -0.002 0.000 0.196 141 Q C 0.687 176.633 176.000 -0.090 0.000 0.967 141 Q CA 1.209 56.994 55.803 -0.029 0.000 0.832 141 Q CB -0.294 28.475 28.738 0.051 0.000 0.899 141 Q HN 0.452 nan 8.270 nan 0.000 0.442 142 T N -1.923 112.535 114.554 -0.161 0.000 3.401 142 T HA 0.331 4.680 4.350 -0.002 0.000 0.341 142 T C -2.369 172.105 174.700 -0.378 0.000 1.674 142 T CA -1.717 60.270 62.100 -0.187 0.000 1.600 142 T CB 1.317 70.148 68.868 -0.062 0.000 0.974 142 T HN -0.110 nan 8.240 nan 0.000 0.672 143 P HA -0.072 nan 4.420 nan 0.000 0.216 143 P C 1.392 178.421 177.300 -0.452 0.000 1.153 143 P CA 1.049 63.756 63.100 -0.655 0.000 0.848 143 P CB 0.190 31.552 31.700 -0.563 0.000 0.787 144 N N -0.409 118.128 118.700 -0.272 0.000 2.142 144 N HA -0.132 4.607 4.740 -0.002 0.000 0.186 144 N C 1.965 177.378 175.510 -0.163 0.000 1.023 144 N CA 0.868 53.806 53.050 -0.187 0.000 0.852 144 N CB -0.637 37.772 38.487 -0.131 0.000 0.998 144 N HN 0.146 nan 8.380 nan 0.000 0.424 145 R N 1.003 121.421 120.500 -0.138 0.000 2.066 145 R HA 0.007 4.346 4.340 -0.002 0.000 0.232 145 R C 2.004 178.265 176.300 -0.066 0.000 1.131 145 R CA 1.282 57.353 56.100 -0.048 0.000 0.955 145 R CB -0.246 30.079 30.300 0.042 0.000 0.851 145 R HN 0.158 nan 8.270 nan 0.000 0.432 146 A N 1.627 124.257 122.820 -0.316 0.000 1.908 146 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 146 A C 2.010 179.493 177.584 -0.168 0.000 1.181 146 A CA 1.717 53.402 52.037 -0.587 0.000 0.627 146 A CB -0.349 17.890 19.000 -1.269 0.000 0.818 146 A HN 0.364 nan 8.150 nan 0.000 0.445 147 K N -0.639 119.695 120.400 -0.111 0.000 2.097 147 K HA -0.137 4.182 4.320 -0.002 0.000 0.206 147 K C 2.278 178.890 176.600 0.021 0.000 1.049 147 K CA 1.369 57.669 56.287 0.023 0.000 0.933 147 K CB -0.220 32.276 32.500 -0.005 0.000 0.717 147 K HN 0.416 nan 8.250 nan 0.000 0.442 148 R N 0.641 121.116 120.500 -0.042 0.000 2.073 148 R HA -0.101 4.238 4.340 -0.002 0.000 0.234 148 R C 2.371 178.747 176.300 0.126 0.000 1.134 148 R CA 1.334 57.386 56.100 -0.080 0.000 0.952 148 R CB -0.507 29.590 30.300 -0.339 0.000 0.850 148 R HN 0.012 nan 8.270 nan 0.000 0.433 149 V N 1.327 121.376 119.914 0.224 0.000 2.427 149 V HA -0.211 3.908 4.120 -0.002 0.000 0.248 149 V C 2.248 178.482 176.094 0.234 0.000 1.051 149 V CA 1.563 64.015 62.300 0.253 0.000 1.048 149 V CB -0.346 31.742 31.823 0.442 0.000 0.666 149 V HN 0.273 nan 8.190 nan 0.000 0.456 150 I N -0.094 120.682 120.570 0.343 0.000 2.179 150 I HA -0.231 3.938 4.170 -0.002 0.000 0.242 150 I C 2.544 178.799 176.117 0.230 0.000 1.088 150 I CA 1.848 63.370 61.300 0.369 0.000 1.357 150 I CB -0.641 37.541 38.000 0.304 0.000 1.051 150 I HN 0.288 nan 8.210 nan 0.000 0.409 151 T N 0.029 114.664 114.554 0.134 0.000 2.759 151 T HA -0.168 4.181 4.350 -0.002 0.000 0.269 151 T C 1.867 176.578 174.700 0.019 0.000 1.042 151 T CA 1.984 64.126 62.100 0.071 0.000 1.140 151 T CB -0.352 68.540 68.868 0.040 0.000 0.864 151 T HN 0.385 nan 8.240 nan 0.000 0.455 152 T N 1.529 116.078 114.554 -0.009 0.000 2.788 152 T HA -0.025 4.324 4.350 -0.002 0.000 0.268 152 T C 1.526 176.085 174.700 -0.235 0.000 1.044 152 T CA 0.969 62.961 62.100 -0.181 0.000 1.139 152 T CB -0.411 68.311 68.868 -0.244 0.000 0.867 152 T HN 0.274 nan 8.240 nan 0.000 0.454 153 F N 1.166 121.056 119.950 -0.099 0.000 2.163 153 F HA 0.166 4.693 4.527 -0.001 0.000 0.297 153 F C 2.562 178.230 175.800 -0.220 0.000 1.094 153 F CA 0.420 58.331 58.000 -0.148 0.000 1.290 153 F CB -0.427 38.595 39.000 0.038 0.000 1.017 153 F HN -0.045 nan 8.300 nan 0.000 0.483 154 R N -0.059 120.525 120.500 0.140 0.000 2.080 154 R HA -0.179 4.160 4.340 -0.002 0.000 0.236 154 R C 2.214 178.455 176.300 -0.100 0.000 1.137 154 R CA 2.283 58.438 56.100 0.091 0.000 0.943 154 R CB -0.551 29.820 30.300 0.117 0.000 0.846 154 R HN 0.417 nan 8.270 nan 0.000 0.431 155 T N -4.206 110.264 114.554 -0.140 0.000 3.051 155 T HA 0.146 4.495 4.350 -0.002 0.000 0.255 155 T C 1.326 175.847 174.700 -0.300 0.000 1.085 155 T CA 0.668 62.660 62.100 -0.178 0.000 1.109 155 T CB 0.515 69.324 68.868 -0.098 0.000 0.921 155 T HN 0.436 nan 8.240 nan 0.000 0.488 156 G N 1.761 110.321 108.800 -0.401 0.000 2.168 156 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.257 156 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.257 156 G C 0.273 174.946 174.900 -0.379 0.000 0.997 156 G CA 0.941 45.775 45.100 -0.443 0.000 0.708 156 G HN 1.246 nan 8.290 nan 0.000 0.520 157 T N -4.878 109.478 114.554 -0.330 0.000 2.858 157 T HA 0.589 4.938 4.350 -0.002 0.000 0.285 157 T C 0.326 174.844 174.700 -0.303 0.000 1.052 157 T CA -0.477 61.462 62.100 -0.269 0.000 1.009 157 T CB 1.335 70.149 68.868 -0.089 0.000 1.241 157 T HN 0.269 nan 8.240 nan 0.000 0.542 158 W N 0.378 121.676 121.300 -0.003 0.000 3.325 158 W HA 0.257 4.916 4.660 -0.001 0.000 0.370 158 W C 0.929 177.509 176.519 0.101 0.000 1.169 158 W CA -0.526 56.849 57.345 0.050 0.000 1.874 158 W CB 0.033 29.505 29.460 0.020 0.000 1.076 158 W HN 0.729 nan 8.180 nan 0.000 0.684 159 D N 0.961 121.484 120.400 0.205 0.000 2.133 159 D HA -0.265 4.374 4.640 -0.002 0.000 0.192 159 D C 2.228 178.604 176.300 0.127 0.000 1.001 159 D CA 2.015 56.100 54.000 0.141 0.000 0.844 159 D CB -0.767 40.074 40.800 0.068 0.000 0.944 159 D HN 0.204 nan 8.370 nan 0.000 0.447 160 A N -0.169 122.719 122.820 0.113 0.000 2.024 160 A HA -0.191 4.128 4.320 -0.002 0.000 0.220 160 A C 1.591 179.090 177.584 -0.141 0.000 1.164 160 A CA 1.063 53.079 52.037 -0.035 0.000 0.643 160 A CB -0.780 18.162 19.000 -0.098 0.000 0.806 160 A HN 0.300 nan 8.150 nan 0.000 0.451 161 Y N -0.079 120.296 120.300 0.125 0.000 2.466 161 Y HA 0.194 4.743 4.550 -0.002 0.000 0.272 161 Y C 0.948 176.889 175.900 0.068 0.000 1.169 161 Y CA 0.174 58.340 58.100 0.111 0.000 1.285 161 Y CB 0.150 38.714 38.460 0.174 0.000 1.078 161 Y HN 0.222 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.499 120.400 0.165 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.347 56.287 0.100 0.000 0.838 162 K CB 0.000 32.560 32.500 0.101 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543