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 2xd9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRDPR LYGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA DATA SEQUENCE FQ 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 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 K N 2.503 122.872 120.400 -0.052 0.000 2.248 2 K HA 0.732 5.006 4.320 -0.076 0.000 0.281 2 K C -1.280 175.333 176.600 0.022 0.000 1.054 2 K CA -0.267 55.983 56.287 -0.061 0.000 0.903 2 K CB 1.205 33.584 32.500 -0.201 0.000 1.077 2 K HN 0.599 nan 8.250 nan 0.000 0.474 3 I N 4.903 125.481 120.570 0.014 0.000 2.378 3 I HA 0.208 4.332 4.170 -0.076 0.000 0.291 3 I C -0.880 175.230 176.117 -0.012 0.000 0.992 3 I CA -1.179 60.131 61.300 0.017 0.000 1.154 3 I CB 1.452 39.445 38.000 -0.012 0.000 1.315 3 I HN 0.354 nan 8.210 nan 0.000 0.448 4 L N 8.617 129.846 121.223 0.010 0.000 2.272 4 L HA 0.485 4.779 4.340 -0.076 0.000 0.289 4 L C -0.696 176.128 176.870 -0.076 0.000 1.032 4 L CA -0.239 54.557 54.840 -0.072 0.000 0.810 4 L CB 1.459 43.409 42.059 -0.181 0.000 1.205 4 L HN 0.301 nan 8.230 nan 0.000 0.422 5 V N 7.354 127.198 119.914 -0.116 0.000 2.311 5 V HA 0.405 4.480 4.120 -0.076 0.000 0.275 5 V C 0.235 176.391 176.094 0.105 0.000 1.022 5 V CA -0.323 61.977 62.300 -0.000 0.000 0.830 5 V CB 0.840 32.651 31.823 -0.021 0.000 1.012 5 V HN 0.609 nan 8.190 nan 0.000 0.452 6 I N 5.108 125.766 120.570 0.147 0.000 2.321 6 I HA 0.416 4.541 4.170 -0.076 0.000 0.291 6 I C -0.221 176.011 176.117 0.193 0.000 0.998 6 I CA -0.346 61.078 61.300 0.206 0.000 1.227 6 I CB 1.442 39.557 38.000 0.191 0.000 1.368 6 I HN 0.472 nan 8.210 nan 0.000 0.466 7 Q N 5.460 125.357 119.800 0.161 0.000 2.333 7 Q HA 0.442 4.737 4.340 -0.076 0.000 0.268 7 Q C 0.135 176.160 176.000 0.042 0.000 1.007 7 Q CA -0.387 55.487 55.803 0.119 0.000 0.810 7 Q CB 2.454 31.259 28.738 0.111 0.000 1.264 7 Q HN 0.846 nan 8.270 nan 0.000 0.452 8 G N 3.028 111.843 108.800 0.026 0.000 2.531 8 G HA2 0.443 4.358 3.960 -0.076 0.000 0.253 8 G HA3 0.443 4.358 3.960 -0.076 0.000 0.253 8 G C -2.364 172.452 174.900 -0.139 0.000 1.439 8 G CA -1.016 44.070 45.100 -0.022 0.000 1.056 8 G HN 0.354 nan 8.290 nan 0.000 0.555 9 P HA 0.069 nan 4.420 nan 0.000 0.268 9 P C -0.225 176.925 177.300 -0.250 0.000 1.205 9 P CA 0.210 63.109 63.100 -0.336 0.000 0.771 9 P CB 0.943 32.249 31.700 -0.657 0.000 0.858 10 N N 0.133 118.726 118.700 -0.179 0.000 2.951 10 N HA -0.150 4.545 4.740 -0.076 0.000 0.213 10 N C 1.069 176.482 175.510 -0.161 0.000 0.877 10 N CA 0.691 53.648 53.050 -0.154 0.000 1.042 10 N CB -1.493 36.892 38.487 -0.169 0.000 1.005 10 N HN 0.323 nan 8.380 nan 0.000 0.604 11 L N 2.626 123.753 121.223 -0.159 0.000 2.127 11 L HA -0.105 4.189 4.340 -0.076 0.000 0.211 11 L C 2.311 179.100 176.870 -0.135 0.000 1.089 11 L CA 2.115 56.864 54.840 -0.152 0.000 0.757 11 L CB -1.223 40.778 42.059 -0.096 0.000 0.899 11 L HN 0.466 nan 8.230 nan 0.000 0.434 12 N N -0.708 117.933 118.700 -0.097 0.000 2.443 12 N HA -0.218 4.477 4.740 -0.076 0.000 0.184 12 N C 1.317 176.820 175.510 -0.011 0.000 1.037 12 N CA 0.944 53.958 53.050 -0.060 0.000 0.896 12 N CB -0.261 38.206 38.487 -0.033 0.000 0.959 12 N HN 0.251 nan 8.380 nan 0.000 0.442 13 M N 0.606 120.189 119.600 -0.028 0.000 2.618 13 M HA 0.232 4.667 4.480 -0.076 0.000 0.240 13 M C 0.584 176.839 176.300 -0.075 0.000 1.123 13 M CA -0.340 54.979 55.300 0.032 0.000 1.060 13 M CB -0.715 31.891 32.600 0.009 0.000 1.535 13 M HN 0.103 nan 8.290 nan 0.000 0.507 14 L N 0.480 121.596 121.223 -0.180 0.000 2.514 14 L HA 0.054 4.349 4.340 -0.076 0.000 0.280 14 L C 1.515 178.130 176.870 -0.424 0.000 1.223 14 L CA 0.784 55.488 54.840 -0.226 0.000 0.864 14 L CB 0.155 42.088 42.059 -0.210 0.000 1.118 14 L HN 0.671 nan 8.230 nan 0.000 0.494 15 G N 1.793 110.436 108.800 -0.261 0.000 2.196 15 G HA2 -0.346 3.568 3.960 -0.076 0.000 0.268 15 G HA3 -0.346 3.568 3.960 -0.076 0.000 0.268 15 G C 0.640 175.404 174.900 -0.226 0.000 0.975 15 G CA 1.006 45.948 45.100 -0.264 0.000 0.648 15 G HN 0.925 nan 8.290 nan 0.000 0.538 16 H N -1.015 118.053 119.070 -0.004 0.000 2.750 16 H HA 0.361 4.872 4.556 -0.075 0.000 0.263 16 H C 1.154 176.487 175.328 0.008 0.000 0.964 16 H CA 0.064 56.109 56.048 -0.004 0.000 1.205 16 H CB 0.542 30.295 29.762 -0.016 0.000 1.454 16 H HN 0.175 nan 8.280 nan 0.000 0.503 17 R N 0.825 121.384 120.500 0.098 0.000 2.626 17 R HA 0.123 4.417 4.340 -0.076 0.000 0.274 17 R C -1.107 175.251 176.300 0.097 0.000 1.031 17 R CA -0.784 55.367 56.100 0.086 0.000 0.898 17 R CB 1.291 31.640 30.300 0.083 0.000 1.222 17 R HN 0.141 nan 8.270 nan 0.000 0.455 18 D N 1.956 122.405 120.400 0.082 0.000 2.737 18 D HA -0.107 4.488 4.640 -0.076 0.000 0.238 18 D C -1.300 175.039 176.300 0.064 0.000 1.157 18 D CA 0.314 54.359 54.000 0.075 0.000 0.694 18 D CB 0.018 40.895 40.800 0.128 0.000 1.021 18 D HN 0.316 nan 8.370 nan 0.000 0.420 19 P HA -0.138 nan 4.420 nan 0.000 0.218 19 P C 1.437 178.733 177.300 -0.006 0.000 1.149 19 P CA 0.826 63.940 63.100 0.024 0.000 0.817 19 P CB 0.120 31.829 31.700 0.015 0.000 0.785 20 R N -1.160 119.323 120.500 -0.029 0.000 2.189 20 R HA -0.020 4.274 4.340 -0.076 0.000 0.218 20 R C 2.163 178.398 176.300 -0.108 0.000 1.074 20 R CA 0.541 56.608 56.100 -0.054 0.000 0.991 20 R CB -0.624 29.647 30.300 -0.049 0.000 0.883 20 R HN 0.180 nan 8.270 nan 0.000 0.457 21 L N -1.191 119.931 121.223 -0.169 0.000 2.200 21 L HA 0.030 4.325 4.340 -0.076 0.000 0.200 21 L C 1.000 177.600 176.870 -0.450 0.000 1.072 21 L CA 1.677 56.288 54.840 -0.382 0.000 0.787 21 L CB -0.024 41.699 42.059 -0.560 0.000 0.957 21 L HN 0.049 nan 8.230 nan 0.000 0.459 22 Y N -0.552 119.742 120.300 -0.010 0.000 2.481 22 Y HA 0.554 5.058 4.550 -0.077 0.000 0.247 22 Y C 1.221 177.113 175.900 -0.013 0.000 1.151 22 Y CA -0.038 58.058 58.100 -0.006 0.000 1.238 22 Y CB 0.256 38.713 38.460 -0.006 0.000 1.179 22 Y HN 0.244 nan 8.280 nan 0.000 0.524 23 G N 0.674 109.523 108.800 0.081 0.000 2.728 23 G HA2 -0.245 3.669 3.960 -0.076 0.000 0.294 23 G HA3 -0.245 3.669 3.960 -0.076 0.000 0.294 23 G C 0.159 175.071 174.900 0.019 0.000 1.342 23 G CA -0.116 45.009 45.100 0.041 0.000 0.866 23 G HN 0.137 nan 8.290 nan 0.000 0.534 24 M N -0.490 119.109 119.600 -0.001 0.000 2.367 24 M HA 0.212 4.646 4.480 -0.076 0.000 0.256 24 M C 0.797 177.066 176.300 -0.052 0.000 1.091 24 M CA 0.246 55.532 55.300 -0.022 0.000 1.049 24 M CB 0.954 33.549 32.600 -0.009 0.000 1.406 24 M HN 0.248 nan 8.290 nan 0.000 0.498 25 V N 2.479 122.364 119.914 -0.049 0.000 2.508 25 V HA 0.089 4.163 4.120 -0.076 0.000 0.281 25 V C 0.938 176.947 176.094 -0.141 0.000 1.041 25 V CA -0.391 61.864 62.300 -0.076 0.000 1.016 25 V CB 0.572 32.366 31.823 -0.048 0.000 0.984 25 V HN 0.443 nan 8.190 nan 0.000 0.478 26 T N 2.666 117.106 114.554 -0.189 0.000 2.788 26 T HA 0.242 4.547 4.350 -0.076 0.000 0.287 26 T C 1.006 175.533 174.700 -0.288 0.000 1.007 26 T CA -0.430 61.502 62.100 -0.281 0.000 1.005 26 T CB 0.773 69.490 68.868 -0.251 0.000 1.012 26 T HN 0.302 nan 8.240 nan 0.000 0.530 27 L N 0.531 121.555 121.223 -0.332 0.000 2.093 27 L HA 0.031 4.325 4.340 -0.076 0.000 0.208 27 L C 2.123 178.600 176.870 -0.654 0.000 1.085 27 L CA 1.799 56.341 54.840 -0.495 0.000 0.755 27 L CB -0.991 40.835 42.059 -0.389 0.000 0.904 27 L HN 0.704 nan 8.230 nan 0.000 0.435 28 D N -0.949 119.234 120.400 -0.361 0.000 2.117 28 D HA -0.201 4.394 4.640 -0.076 0.000 0.197 28 D C 2.190 178.338 176.300 -0.253 0.000 0.987 28 D CA 1.137 54.976 54.000 -0.267 0.000 0.829 28 D CB -0.029 40.698 40.800 -0.121 0.000 0.961 28 D HN 0.475 nan 8.370 nan 0.000 0.460 29 Q N -0.022 119.651 119.800 -0.212 0.000 2.119 29 Q HA -0.045 4.249 4.340 -0.076 0.000 0.201 29 Q C 2.445 178.345 176.000 -0.167 0.000 0.972 29 Q CA 0.666 56.379 55.803 -0.150 0.000 0.847 29 Q CB 0.038 28.712 28.738 -0.108 0.000 0.903 29 Q HN 0.347 nan 8.270 nan 0.000 0.433 30 I N -0.059 120.354 120.570 -0.263 0.000 2.163 30 I HA -0.322 3.803 4.170 -0.076 0.000 0.243 30 I C 1.928 177.927 176.117 -0.195 0.000 1.085 30 I CA 1.546 62.696 61.300 -0.251 0.000 1.347 30 I CB -0.429 37.322 38.000 -0.414 0.000 1.044 30 I HN 0.330 nan 8.210 nan 0.000 0.408 31 H N -0.343 118.502 119.070 -0.374 0.000 2.389 31 H HA -0.183 4.326 4.556 -0.078 0.000 0.299 31 H C 2.152 177.267 175.328 -0.355 0.000 1.081 31 H CA 1.025 56.705 56.048 -0.614 0.000 1.345 31 H CB 0.118 29.088 29.762 -1.320 0.000 1.393 31 H HN 0.205 nan 8.280 nan 0.000 0.520 32 E N 1.389 121.516 120.200 -0.122 0.000 2.204 32 E HA -0.094 4.210 4.350 -0.076 0.000 0.194 32 E C 1.931 178.553 176.600 0.037 0.000 0.989 32 E CA 0.627 57.012 56.400 -0.026 0.000 0.824 32 E CB -0.230 29.451 29.700 -0.032 0.000 0.756 32 E HN 0.479 nan 8.360 nan 0.000 0.477 33 I N -0.130 120.455 120.570 0.025 0.000 2.286 33 I HA -0.274 3.851 4.170 -0.076 0.000 0.248 33 I C 2.361 178.565 176.117 0.145 0.000 1.115 33 I CA 1.074 62.419 61.300 0.075 0.000 1.392 33 I CB -0.218 37.812 38.000 0.050 0.000 1.065 33 I HN 0.191 nan 8.210 nan 0.000 0.418 34 M N -0.497 119.193 119.600 0.152 0.000 2.132 34 M HA -0.210 4.224 4.480 -0.076 0.000 0.263 34 M C 2.352 178.820 176.300 0.279 0.000 1.065 34 M CA 1.519 56.948 55.300 0.216 0.000 1.122 34 M CB -0.406 32.358 32.600 0.274 0.000 1.365 34 M HN 0.220 nan 8.290 nan 0.000 0.411 35 Q N -0.276 119.680 119.800 0.261 0.000 2.084 35 Q HA -0.126 4.168 4.340 -0.076 0.000 0.202 35 Q C 2.073 178.178 176.000 0.175 0.000 0.978 35 Q CA 1.905 57.843 55.803 0.226 0.000 0.844 35 Q CB -0.691 28.164 28.738 0.195 0.000 0.898 35 Q HN 0.514 nan 8.270 nan 0.000 0.426 36 T N 1.023 115.672 114.554 0.158 0.000 2.777 36 T HA -0.113 4.191 4.350 -0.076 0.000 0.266 36 T C 1.492 176.277 174.700 0.141 0.000 1.040 36 T CA 0.890 63.063 62.100 0.122 0.000 1.141 36 T CB -0.436 68.491 68.868 0.099 0.000 0.868 36 T HN 0.249 nan 8.240 nan 0.000 0.444 37 F N 1.740 121.723 119.950 0.056 0.000 2.154 37 F HA -0.182 4.349 4.527 0.007 0.000 0.301 37 F C 2.140 177.967 175.800 0.045 0.000 1.087 37 F CA 1.005 59.035 58.000 0.051 0.000 1.274 37 F CB -0.364 38.673 39.000 0.062 0.000 1.009 37 F HN -0.083 nan 8.300 nan 0.000 0.485 38 V N 0.318 120.380 119.914 0.246 0.000 2.244 38 V HA -0.286 3.788 4.120 -0.076 0.000 0.244 38 V C 2.365 178.474 176.094 0.024 0.000 1.042 38 V CA 2.219 64.600 62.300 0.136 0.000 1.006 38 V CB -0.743 31.176 31.823 0.159 0.000 0.641 38 V HN 0.225 nan 8.190 nan 0.000 0.446 39 K N 0.348 120.774 120.400 0.042 0.000 2.001 39 K HA -0.221 4.053 4.320 -0.076 0.000 0.214 39 K C 2.187 178.773 176.600 -0.023 0.000 1.050 39 K CA 1.819 58.116 56.287 0.016 0.000 0.934 39 K CB -0.514 32.005 32.500 0.033 0.000 0.718 39 K HN 0.395 nan 8.250 nan 0.000 0.443 40 Q N -0.773 119.004 119.800 -0.040 0.000 2.226 40 Q HA -0.039 4.256 4.340 -0.076 0.000 0.204 40 Q C 1.933 177.859 176.000 -0.124 0.000 0.975 40 Q CA 1.578 57.339 55.803 -0.070 0.000 0.866 40 Q CB -0.249 28.452 28.738 -0.061 0.000 0.915 40 Q HN 0.538 nan 8.270 nan 0.000 0.440 41 G N 0.697 109.386 108.800 -0.185 0.000 3.042 41 G HA2 -0.084 3.831 3.960 -0.076 0.000 0.212 41 G HA3 -0.084 3.831 3.960 -0.076 0.000 0.212 41 G C 0.345 175.182 174.900 -0.105 0.000 1.166 41 G CA -0.402 44.577 45.100 -0.202 0.000 0.767 41 G HN 0.307 nan 8.290 nan 0.000 0.546 42 N N -0.049 118.612 118.700 -0.065 0.000 2.701 42 N HA -0.140 4.554 4.740 -0.076 0.000 0.252 42 N C 0.068 175.565 175.510 -0.023 0.000 1.002 42 N CA 0.543 53.574 53.050 -0.033 0.000 0.758 42 N CB -0.900 37.570 38.487 -0.028 0.000 0.937 42 N HN 0.355 nan 8.380 nan 0.000 0.538 43 L N 0.817 122.030 121.223 -0.017 0.000 2.417 43 L HA 0.089 4.384 4.340 -0.076 0.000 0.268 43 L C 1.217 178.097 176.870 0.016 0.000 1.158 43 L CA -0.135 54.710 54.840 0.008 0.000 0.819 43 L CB 0.470 42.553 42.059 0.041 0.000 1.112 43 L HN 0.133 nan 8.230 nan 0.000 0.458 44 D N 2.277 122.687 120.400 0.015 0.000 2.896 44 D HA 0.202 4.796 4.640 -0.076 0.000 0.240 44 D C -0.595 175.712 176.300 0.011 0.000 1.193 44 D CA -0.047 53.958 54.000 0.009 0.000 0.983 44 D CB 0.641 41.443 40.800 0.004 0.000 1.074 44 D HN 0.036 nan 8.370 nan 0.000 0.496 45 V N 1.046 120.971 119.914 0.019 0.000 2.531 45 V HA 0.193 4.268 4.120 -0.076 0.000 0.301 45 V C -0.533 175.564 176.094 0.006 0.000 1.034 45 V CA -0.831 61.480 62.300 0.019 0.000 0.865 45 V CB 2.176 34.028 31.823 0.048 0.000 0.995 45 V HN 0.180 nan 8.190 nan 0.000 0.424 46 E N 4.980 125.168 120.200 -0.020 0.000 2.102 46 E HA 0.538 4.842 4.350 -0.076 0.000 0.263 46 E C -0.935 175.619 176.600 -0.077 0.000 0.894 46 E CA -0.237 56.140 56.400 -0.039 0.000 0.746 46 E CB 1.464 31.133 29.700 -0.052 0.000 1.129 46 E HN 0.519 nan 8.360 nan 0.000 0.416 47 L N 2.495 123.645 121.223 -0.121 0.000 2.349 47 L HA 0.370 4.664 4.340 -0.076 0.000 0.275 47 L C 0.373 176.987 176.870 -0.426 0.000 1.115 47 L CA -0.235 54.408 54.840 -0.328 0.000 0.820 47 L CB 0.874 42.646 42.059 -0.478 0.000 1.135 47 L HN 0.555 nan 8.230 nan 0.000 0.445 48 E N 2.573 122.493 120.200 -0.467 0.000 2.199 48 E HA 0.452 4.756 4.350 -0.076 0.000 0.265 48 E C -1.640 174.642 176.600 -0.529 0.000 0.882 48 E CA -0.675 55.517 56.400 -0.347 0.000 0.759 48 E CB 1.337 31.038 29.700 0.000 0.000 1.148 48 E HN 0.277 nan 8.360 nan 0.000 0.412 49 F N 3.888 123.810 119.950 -0.048 0.000 2.443 49 F HA 0.519 4.998 4.527 -0.080 0.000 0.335 49 F C -0.445 175.399 175.800 0.073 0.000 1.104 49 F CA -0.827 57.087 58.000 -0.143 0.000 1.013 49 F CB 1.090 39.828 39.000 -0.437 0.000 1.136 49 F HN 0.353 nan 8.300 nan 0.000 0.470 50 F N 3.757 123.753 119.950 0.078 0.000 2.585 50 F HA 0.388 4.869 4.527 -0.077 0.000 0.319 50 F C -1.141 174.721 175.800 0.104 0.000 1.165 50 F CA -0.488 57.555 58.000 0.071 0.000 0.949 50 F CB 1.339 40.346 39.000 0.012 0.000 1.218 50 F HN 0.389 nan 8.300 nan 0.000 0.453 51 Q N 4.168 123.706 119.800 -0.436 0.000 2.342 51 Q HA 0.619 4.913 4.340 -0.076 0.000 0.267 51 Q C -1.524 174.126 176.000 -0.583 0.000 1.038 51 Q CA -0.243 55.347 55.803 -0.355 0.000 0.832 51 Q CB 2.362 31.029 28.738 -0.119 0.000 1.323 51 Q HN 0.871 nan 8.270 nan 0.000 0.448 52 T N 2.005 116.375 114.554 -0.307 0.000 2.886 52 T HA 0.364 4.669 4.350 -0.076 0.000 0.330 52 T C -0.498 174.237 174.700 0.058 0.000 1.488 52 T CA -0.472 61.561 62.100 -0.113 0.000 1.054 52 T CB 0.789 69.605 68.868 -0.087 0.000 1.348 52 T HN 0.604 nan 8.240 nan 0.000 0.489 53 N N 1.372 120.157 118.700 0.142 0.000 2.280 53 N HA 0.205 4.899 4.740 -0.076 0.000 0.192 53 N C -0.706 174.852 175.510 0.079 0.000 1.109 53 N CA 0.201 53.258 53.050 0.010 0.000 0.855 53 N CB 0.120 38.528 38.487 -0.131 0.000 0.974 53 N HN 0.440 nan 8.380 nan 0.000 0.482 54 F N 1.083 121.163 119.950 0.217 0.000 2.385 54 F HA 0.221 4.702 4.527 -0.076 0.000 0.360 54 F C 1.799 177.730 175.800 0.217 0.000 1.122 54 F CA -1.034 57.091 58.000 0.209 0.000 1.090 54 F CB 1.441 40.512 39.000 0.119 0.000 1.150 54 F HN -0.046 nan 8.300 nan 0.000 0.472 55 E N 2.807 123.085 120.200 0.131 0.000 2.070 55 E HA -0.202 4.103 4.350 -0.076 0.000 0.197 55 E C 2.218 178.824 176.600 0.010 0.000 1.004 55 E CA 1.725 57.997 56.400 -0.214 0.000 0.805 55 E CB -0.131 29.159 29.700 -0.685 0.000 0.744 55 E HN 0.930 nan 8.360 nan 0.000 0.451 56 G N 0.328 109.175 108.800 0.077 0.000 2.422 56 G HA2 -0.259 3.655 3.960 -0.076 0.000 0.218 56 G HA3 -0.259 3.655 3.960 -0.076 0.000 0.218 56 G C 1.288 176.247 174.900 0.099 0.000 1.140 56 G CA 0.740 45.882 45.100 0.070 0.000 0.775 56 G HN 0.326 nan 8.290 nan 0.000 0.545 57 E N -0.051 120.260 120.200 0.184 0.000 2.150 57 E HA -0.047 4.258 4.350 -0.076 0.000 0.193 57 E C 2.467 179.225 176.600 0.264 0.000 0.985 57 E CA 0.413 56.943 56.400 0.217 0.000 0.814 57 E CB -0.107 29.773 29.700 0.300 0.000 0.752 57 E HN 0.496 nan 8.360 nan 0.000 0.466 58 I N 0.920 121.656 120.570 0.276 0.000 2.179 58 I HA -0.281 3.844 4.170 -0.076 0.000 0.242 58 I C 2.353 178.524 176.117 0.090 0.000 1.088 58 I CA 1.063 62.501 61.300 0.229 0.000 1.357 58 I CB -0.256 37.883 38.000 0.231 0.000 1.051 58 I HN 0.102 nan 8.210 nan 0.000 0.409 59 I N 0.681 121.283 120.570 0.053 0.000 2.142 59 I HA -0.312 3.812 4.170 -0.076 0.000 0.240 59 I C 2.155 178.258 176.117 -0.023 0.000 1.078 59 I CA 1.481 62.783 61.300 0.004 0.000 1.343 59 I CB -0.598 37.396 38.000 -0.011 0.000 1.046 59 I HN 0.199 nan 8.210 nan 0.000 0.405 60 D N 0.882 121.269 120.400 -0.021 0.000 2.149 60 D HA -0.257 4.337 4.640 -0.076 0.000 0.194 60 D C 2.075 178.303 176.300 -0.120 0.000 1.001 60 D CA 1.497 55.462 54.000 -0.058 0.000 0.849 60 D CB -0.216 40.553 40.800 -0.051 0.000 0.939 60 D HN 0.121 nan 8.370 nan 0.000 0.449 61 K N 0.180 120.482 120.400 -0.163 0.000 2.155 61 K HA 0.065 4.340 4.320 -0.076 0.000 0.203 61 K C 2.019 178.474 176.600 -0.241 0.000 1.052 61 K CA 0.486 56.591 56.287 -0.303 0.000 0.948 61 K CB -0.232 31.993 32.500 -0.458 0.000 0.728 61 K HN 0.144 nan 8.250 nan 0.000 0.448 62 I N 0.529 121.019 120.570 -0.134 0.000 2.315 62 I HA -0.281 3.844 4.170 -0.076 0.000 0.248 62 I C 2.194 178.254 176.117 -0.095 0.000 1.117 62 I CA 1.236 62.474 61.300 -0.104 0.000 1.404 62 I CB -0.159 37.813 38.000 -0.046 0.000 1.071 62 I HN 0.262 nan 8.210 nan 0.000 0.419 63 Q N 0.193 119.945 119.800 -0.081 0.000 2.123 63 Q HA -0.219 4.076 4.340 -0.076 0.000 0.199 63 Q C 2.087 178.048 176.000 -0.064 0.000 0.966 63 Q CA 1.080 56.847 55.803 -0.059 0.000 0.845 63 Q CB -0.146 28.564 28.738 -0.048 0.000 0.907 63 Q HN 0.457 nan 8.270 nan 0.000 0.439 64 E N 0.274 120.413 120.200 -0.101 0.000 2.265 64 E HA -0.172 4.132 4.350 -0.076 0.000 0.196 64 E C 1.728 178.290 176.600 -0.064 0.000 0.996 64 E CA 0.708 57.052 56.400 -0.094 0.000 0.832 64 E CB 0.087 29.690 29.700 -0.161 0.000 0.756 64 E HN 0.114 nan 8.360 nan 0.000 0.491 65 S N -0.506 115.122 115.700 -0.120 0.000 2.406 65 S HA -0.084 4.340 4.470 -0.076 0.000 0.228 65 S C 1.897 176.543 174.600 0.076 0.000 1.020 65 S CA 0.614 58.784 58.200 -0.051 0.000 0.965 65 S CB -0.075 63.045 63.200 -0.133 0.000 0.798 65 S HN 0.225 nan 8.310 nan 0.000 0.488 66 V N 1.181 121.110 119.914 0.025 0.000 2.357 66 V HA -0.212 3.862 4.120 -0.076 0.000 0.257 66 V C 1.491 177.610 176.094 0.042 0.000 1.082 66 V CA 1.684 64.000 62.300 0.027 0.000 1.078 66 V CB -1.211 30.616 31.823 0.007 0.000 0.663 66 V HN 0.567 nan 8.190 nan 0.000 0.455 67 G N -0.683 108.153 108.800 0.059 0.000 2.365 67 G HA2 0.249 4.164 3.960 -0.076 0.000 0.293 67 G HA3 0.249 4.164 3.960 -0.076 0.000 0.293 67 G C 0.443 175.365 174.900 0.037 0.000 1.128 67 G CA 0.472 45.597 45.100 0.042 0.000 0.971 67 G HN 0.334 nan 8.290 nan 0.000 0.422 68 S N 1.861 117.568 115.700 0.012 0.000 3.001 68 S HA -0.160 4.265 4.470 -0.076 0.000 0.246 68 S C 0.962 175.525 174.600 -0.061 0.000 0.618 68 S CA 1.045 59.237 58.200 -0.013 0.000 2.085 68 S CB -0.524 62.667 63.200 -0.015 0.000 1.113 68 S HN 0.753 nan 8.310 nan 0.000 0.603 69 D N 0.832 121.171 120.400 -0.102 0.000 3.099 69 D HA 0.197 4.791 4.640 -0.076 0.000 0.291 69 D C -0.564 175.522 176.300 -0.356 0.000 1.209 69 D CA 0.215 54.032 54.000 -0.305 0.000 1.032 69 D CB 0.204 40.701 40.800 -0.505 0.000 1.324 69 D HN 0.537 nan 8.370 nan 0.000 0.440 70 Y N 1.472 121.748 120.300 -0.040 0.000 2.308 70 Y HA 0.376 4.879 4.550 -0.077 0.000 0.329 70 Y C 1.397 177.278 175.900 -0.032 0.000 1.111 70 Y CA -0.014 58.060 58.100 -0.044 0.000 1.179 70 Y CB 1.462 39.890 38.460 -0.054 0.000 1.201 70 Y HN -0.025 nan 8.280 nan 0.000 0.483 71 E N 1.775 122.039 120.200 0.106 0.000 2.372 71 E HA 0.244 4.549 4.350 -0.076 0.000 0.201 71 E C 0.558 177.188 176.600 0.051 0.000 0.938 71 E CA 0.243 56.677 56.400 0.056 0.000 0.944 71 E CB 1.041 30.756 29.700 0.025 0.000 0.937 71 E HN 0.809 nan 8.360 nan 0.000 0.495 72 G N 0.994 109.828 108.800 0.057 0.000 2.704 72 G HA2 0.592 4.507 3.960 -0.076 0.000 0.293 72 G HA3 0.592 4.507 3.960 -0.076 0.000 0.293 72 G C -1.323 173.592 174.900 0.025 0.000 1.421 72 G CA -0.708 44.412 45.100 0.034 0.000 0.870 72 G HN -0.060 nan 8.290 nan 0.000 0.492 73 I N 0.742 121.317 120.570 0.009 0.000 2.474 73 I HA 0.443 4.568 4.170 -0.076 0.000 0.294 73 I C -0.478 175.645 176.117 0.011 0.000 1.005 73 I CA -0.785 60.515 61.300 -0.000 0.000 1.113 73 I CB 2.252 40.244 38.000 -0.013 0.000 1.289 73 I HN 0.187 nan 8.210 nan 0.000 0.436 74 I N 6.957 127.542 120.570 0.026 0.000 2.330 74 I HA 0.438 4.562 4.170 -0.076 0.000 0.289 74 I C -0.568 175.598 176.117 0.081 0.000 1.001 74 I CA -0.372 60.957 61.300 0.048 0.000 1.193 74 I CB 1.614 39.666 38.000 0.086 0.000 1.345 74 I HN 0.450 nan 8.210 nan 0.000 0.461 75 I N 6.858 127.454 120.570 0.044 0.000 2.465 75 I HA 0.382 4.507 4.170 -0.076 0.000 0.291 75 I C -0.783 175.336 176.117 0.004 0.000 1.014 75 I CA -0.446 60.889 61.300 0.059 0.000 1.093 75 I CB 1.541 39.568 38.000 0.045 0.000 1.267 75 I HN 0.474 nan 8.210 nan 0.000 0.431 76 N N 8.999 127.739 118.700 0.067 0.000 2.707 76 N HA 0.425 5.120 4.740 -0.076 0.000 0.235 76 N C -2.272 173.253 175.510 0.026 0.000 1.028 76 N CA -2.383 50.657 53.050 -0.016 0.000 0.906 76 N CB 1.419 39.969 38.487 0.105 0.000 1.131 76 N HN 0.304 nan 8.380 nan 0.000 0.509 77 P HA 0.126 nan 4.420 nan 0.000 0.242 77 P C 0.794 178.097 177.300 0.005 0.000 1.197 77 P CA 0.447 63.596 63.100 0.081 0.000 0.765 77 P CB -0.063 31.714 31.700 0.129 0.000 0.936 78 G N 0.776 109.576 108.800 0.001 0.000 2.566 78 G HA2 -0.320 3.595 3.960 -0.076 0.000 0.280 78 G HA3 -0.320 3.595 3.960 -0.076 0.000 0.280 78 G C 1.214 176.057 174.900 -0.094 0.000 1.225 78 G CA 0.238 45.298 45.100 -0.066 0.000 0.966 78 G HN 0.318 nan 8.290 nan 0.000 0.560 79 A N -1.310 121.417 122.820 -0.154 0.000 2.067 79 A HA 0.319 4.593 4.320 -0.076 0.000 0.219 79 A C 2.108 179.713 177.584 0.034 0.000 1.158 79 A CA 2.346 54.377 52.037 -0.011 0.000 0.661 79 A CB -0.445 18.554 19.000 -0.003 0.000 0.801 79 A HN 0.844 nan 8.150 nan 0.000 0.452 80 F N 0.892 120.835 119.950 -0.012 0.000 2.451 80 F HA -0.067 4.414 4.527 -0.076 0.000 0.299 80 F C 2.474 178.258 175.800 -0.026 0.000 1.101 80 F CA 0.527 58.530 58.000 0.005 0.000 1.436 80 F CB -1.176 37.838 39.000 0.024 0.000 1.074 80 F HN 0.145 nan 8.300 nan 0.000 0.553 81 S N -0.826 114.862 115.700 -0.020 0.000 2.387 81 S HA -0.208 4.217 4.470 -0.076 0.000 0.230 81 S C 1.652 176.196 174.600 -0.094 0.000 1.035 81 S CA 1.565 59.696 58.200 -0.116 0.000 1.014 81 S CB -0.456 62.571 63.200 -0.288 0.000 0.836 81 S HN 0.495 nan 8.310 nan 0.000 0.466 82 H N 0.154 119.330 119.070 0.177 0.000 2.563 82 H HA 0.187 4.697 4.556 -0.076 0.000 0.264 82 H C 2.158 177.581 175.328 0.158 0.000 0.957 82 H CA 1.538 57.637 56.048 0.084 0.000 1.173 82 H CB -0.174 29.645 29.762 0.095 0.000 1.420 82 H HN 0.629 nan 8.280 nan 0.000 0.551 83 T N -3.524 111.253 114.554 0.372 0.000 2.964 83 T HA 0.097 4.402 4.350 -0.076 0.000 0.250 83 T C 1.080 175.970 174.700 0.317 0.000 0.982 83 T CA -0.127 62.202 62.100 0.381 0.000 0.959 83 T CB -0.103 68.920 68.868 0.257 0.000 1.141 83 T HN 0.034 nan 8.240 nan 0.000 0.494 84 S N 1.231 117.084 115.700 0.254 0.000 2.642 84 S HA 0.427 4.852 4.470 -0.076 0.000 0.309 84 S C 1.128 175.705 174.600 -0.039 0.000 1.125 84 S CA -0.685 57.537 58.200 0.037 0.000 1.055 84 S CB -0.856 62.335 63.200 -0.016 0.000 1.157 84 S HN 0.422 nan 8.310 nan 0.000 0.513 85 I N 3.719 124.123 120.570 -0.276 0.000 2.361 85 I HA -0.164 3.961 4.170 -0.076 0.000 0.251 85 I C 2.641 178.659 176.117 -0.166 0.000 1.133 85 I CA 1.237 62.314 61.300 -0.372 0.000 1.413 85 I CB -0.397 37.308 38.000 -0.492 0.000 1.073 85 I HN 0.708 nan 8.210 nan 0.000 0.424 86 A N 1.124 123.864 122.820 -0.134 0.000 1.902 86 A HA -0.176 4.098 4.320 -0.076 0.000 0.217 86 A C 2.280 179.827 177.584 -0.062 0.000 1.181 86 A CA 1.602 53.581 52.037 -0.095 0.000 0.623 86 A CB -0.761 18.178 19.000 -0.103 0.000 0.818 86 A HN 0.400 nan 8.150 nan 0.000 0.443 87 I N -0.432 120.109 120.570 -0.048 0.000 2.353 87 I HA -0.202 3.923 4.170 -0.076 0.000 0.248 87 I C 2.944 179.070 176.117 0.015 0.000 1.119 87 I CA 0.790 62.087 61.300 -0.004 0.000 1.417 87 I CB -0.344 37.675 38.000 0.032 0.000 1.078 87 I HN 0.341 nan 8.210 nan 0.000 0.421 88 A N 0.875 123.708 122.820 0.022 0.000 1.892 88 A HA -0.283 3.992 4.320 -0.076 0.000 0.218 88 A C 1.986 179.576 177.584 0.011 0.000 1.188 88 A CA 2.345 54.405 52.037 0.038 0.000 0.631 88 A CB -0.702 18.331 19.000 0.056 0.000 0.822 88 A HN 0.344 nan 8.150 nan 0.000 0.447 89 D N -0.148 120.241 120.400 -0.018 0.000 2.117 89 D HA -0.057 4.538 4.640 -0.076 0.000 0.197 89 D C 2.257 178.549 176.300 -0.014 0.000 0.987 89 D CA 1.532 55.519 54.000 -0.021 0.000 0.829 89 D CB -0.500 40.277 40.800 -0.039 0.000 0.961 89 D HN 0.436 nan 8.370 nan 0.000 0.460 90 A N 0.774 123.585 122.820 -0.014 0.000 1.908 90 A HA -0.163 4.111 4.320 -0.076 0.000 0.218 90 A C 2.396 179.977 177.584 -0.005 0.000 1.181 90 A CA 0.992 53.022 52.037 -0.012 0.000 0.627 90 A CB -0.753 18.239 19.000 -0.013 0.000 0.818 90 A HN 0.208 nan 8.150 nan 0.000 0.445 91 I N -0.869 119.704 120.570 0.004 0.000 2.163 91 I HA -0.330 3.795 4.170 -0.076 0.000 0.243 91 I C 2.758 178.879 176.117 0.007 0.000 1.085 91 I CA 1.728 63.033 61.300 0.009 0.000 1.347 91 I CB -0.331 37.682 38.000 0.021 0.000 1.044 91 I HN 0.357 nan 8.210 nan 0.000 0.408 92 M N -0.019 119.586 119.600 0.007 0.000 2.117 92 M HA -0.209 4.226 4.480 -0.076 0.000 0.262 92 M C 2.103 178.404 176.300 0.002 0.000 1.065 92 M CA 1.840 57.144 55.300 0.007 0.000 1.114 92 M CB -0.296 32.307 32.600 0.006 0.000 1.361 92 M HN 0.226 nan 8.290 nan 0.000 0.408 93 L N -0.727 120.495 121.223 -0.002 0.000 2.554 93 L HA 0.044 4.338 4.340 -0.076 0.000 0.226 93 L C 2.533 179.401 176.870 -0.004 0.000 1.137 93 L CA 0.023 54.861 54.840 -0.004 0.000 0.863 93 L CB -0.690 41.364 42.059 -0.008 0.000 0.985 93 L HN 0.226 nan 8.230 nan 0.000 0.451 94 A N 0.201 123.019 122.820 -0.003 0.000 2.014 94 A HA 0.149 4.424 4.320 -0.076 0.000 0.218 94 A C 1.886 179.472 177.584 0.002 0.000 1.163 94 A CA 0.875 52.910 52.037 -0.004 0.000 0.652 94 A CB -0.594 18.401 19.000 -0.008 0.000 0.808 94 A HN 0.465 nan 8.150 nan 0.000 0.449 95 G N -0.206 108.596 108.800 0.004 0.000 2.273 95 G HA2 -0.282 3.633 3.960 -0.076 0.000 0.280 95 G HA3 -0.282 3.633 3.960 -0.076 0.000 0.280 95 G C 0.006 174.912 174.900 0.010 0.000 1.047 95 G CA 0.957 46.061 45.100 0.007 0.000 0.869 95 G HN 1.135 nan 8.290 nan 0.000 0.502 96 K N -2.029 118.376 120.400 0.009 0.000 2.555 96 K HA 0.634 4.908 4.320 -0.076 0.000 0.279 96 K C -3.306 173.298 176.600 0.008 0.000 0.986 96 K CA -2.241 54.053 56.287 0.011 0.000 0.880 96 K CB 0.986 33.498 32.500 0.020 0.000 1.474 96 K HN -0.095 nan 8.250 nan 0.000 0.433 97 P HA 0.027 nan 4.420 nan 0.000 0.261 97 P C -1.135 176.167 177.300 0.004 0.000 1.183 97 P CA -0.163 62.939 63.100 0.003 0.000 0.761 97 P CB 0.463 32.166 31.700 0.004 0.000 0.785 98 V N 5.476 125.391 119.914 0.001 0.000 2.577 98 V HA 0.411 4.485 4.120 -0.076 0.000 0.303 98 V C 0.077 176.168 176.094 -0.004 0.000 1.042 98 V CA -0.470 61.830 62.300 0.001 0.000 0.872 98 V CB 1.927 33.753 31.823 0.005 0.000 0.998 98 V HN 0.365 nan 8.190 nan 0.000 0.423 99 I N 3.340 123.903 120.570 -0.011 0.000 2.404 99 I HA 0.474 4.598 4.170 -0.076 0.000 0.293 99 I C 0.037 176.126 176.117 -0.047 0.000 0.992 99 I CA -0.446 60.837 61.300 -0.027 0.000 1.149 99 I CB 2.010 39.990 38.000 -0.034 0.000 1.315 99 I HN 0.699 nan 8.210 nan 0.000 0.446 100 E N 5.658 125.819 120.200 -0.066 0.000 2.197 100 E HA 0.536 4.840 4.350 -0.076 0.000 0.281 100 E C -1.549 174.918 176.600 -0.221 0.000 0.995 100 E CA -0.543 55.775 56.400 -0.135 0.000 0.808 100 E CB 1.545 31.182 29.700 -0.104 0.000 1.093 100 E HN 0.349 nan 8.360 nan 0.000 0.394 101 V N 4.976 124.677 119.914 -0.355 0.000 2.680 101 V HA 0.357 4.431 4.120 -0.076 0.000 0.309 101 V C -0.699 175.043 176.094 -0.587 0.000 1.052 101 V CA -0.811 61.224 62.300 -0.443 0.000 0.908 101 V CB 1.820 33.232 31.823 -0.685 0.000 1.001 101 V HN 0.724 nan 8.190 nan 0.000 0.431 102 H N 4.282 123.296 119.070 -0.095 0.000 2.589 102 H HA 0.454 4.965 4.556 -0.075 0.000 0.351 102 H C 0.531 175.860 175.328 0.002 0.000 1.074 102 H CA -0.585 55.452 56.048 -0.019 0.000 1.203 102 H CB 2.435 32.218 29.762 0.035 0.000 1.558 102 H HN 0.457 nan 8.280 nan 0.000 0.522 103 L N 1.217 122.550 121.223 0.182 0.000 2.017 103 L HA -0.113 4.182 4.340 -0.076 0.000 0.208 103 L C 1.375 178.337 176.870 0.154 0.000 1.073 103 L CA 1.489 56.441 54.840 0.186 0.000 0.745 103 L CB -0.163 42.054 42.059 0.264 0.000 0.894 103 L HN 0.584 nan 8.230 nan 0.000 0.432 104 T N -3.413 111.246 114.554 0.175 0.000 2.912 104 T HA 0.175 4.479 4.350 -0.076 0.000 0.280 104 T C 0.127 174.836 174.700 0.014 0.000 0.989 104 T CA -0.821 61.316 62.100 0.063 0.000 0.995 104 T CB 1.351 70.247 68.868 0.047 0.000 1.077 104 T HN -0.062 nan 8.240 nan 0.000 0.531 105 N N 1.287 119.950 118.700 -0.062 0.000 2.448 105 N HA 0.089 4.784 4.740 -0.076 0.000 0.250 105 N C 1.159 176.615 175.510 -0.091 0.000 1.136 105 N CA -0.906 52.093 53.050 -0.086 0.000 0.953 105 N CB -0.239 38.174 38.487 -0.124 0.000 1.251 105 N HN 0.752 nan 8.380 nan 0.000 0.502 106 I N 0.463 120.975 120.570 -0.097 0.000 3.334 106 I HA -0.098 4.026 4.170 -0.076 0.000 0.282 106 I C 0.995 177.032 176.117 -0.133 0.000 1.313 106 I CA 0.726 61.942 61.300 -0.140 0.000 1.396 106 I CB -0.014 37.865 38.000 -0.201 0.000 1.054 106 I HN 0.364 nan 8.210 nan 0.000 0.495 107 Q N 1.749 121.488 119.800 -0.102 0.000 2.432 107 Q HA 0.193 4.487 4.340 -0.076 0.000 0.205 107 Q C 1.670 177.604 176.000 -0.111 0.000 0.945 107 Q CA 0.858 56.603 55.803 -0.096 0.000 0.924 107 Q CB 0.223 28.920 28.738 -0.068 0.000 1.016 107 Q HN 0.712 nan 8.270 nan 0.000 0.503 108 A N 0.460 123.208 122.820 -0.119 0.000 2.574 108 A HA 0.278 4.553 4.320 -0.076 0.000 0.283 108 A C 0.304 177.803 177.584 -0.141 0.000 1.270 108 A CA -0.339 51.626 52.037 -0.119 0.000 0.945 108 A CB 0.294 19.230 19.000 -0.107 0.000 1.127 108 A HN 0.055 nan 8.150 nan 0.000 0.522 109 R N -0.382 120.012 120.500 -0.177 0.000 3.412 109 R HA 0.476 4.770 4.340 -0.076 0.000 0.216 109 R C -0.740 175.384 176.300 -0.294 0.000 1.677 109 R CA -0.972 54.997 56.100 -0.218 0.000 0.931 109 R CB 0.045 30.215 30.300 -0.216 0.000 2.019 109 R HN 0.251 nan 8.270 nan 0.000 0.537 110 E N 1.755 121.688 120.200 -0.444 0.000 2.418 110 E HA -0.066 4.238 4.350 -0.076 0.000 0.261 110 E C 0.713 176.979 176.600 -0.556 0.000 1.070 110 E CA 0.136 56.167 56.400 -0.615 0.000 0.931 110 E CB 0.402 29.364 29.700 -1.231 0.000 0.954 110 E HN 0.330 nan 8.360 nan 0.000 0.439 111 E N 1.279 121.246 120.200 -0.388 0.000 2.160 111 E HA -0.180 4.124 4.350 -0.076 0.000 0.195 111 E C 1.673 178.151 176.600 -0.203 0.000 0.991 111 E CA 0.982 57.245 56.400 -0.228 0.000 0.810 111 E CB -0.324 29.309 29.700 -0.112 0.000 0.742 111 E HN 0.633 nan 8.360 nan 0.000 0.466 112 F N 0.115 119.983 119.950 -0.137 0.000 2.699 112 F HA 0.130 4.611 4.527 -0.076 0.000 0.298 112 F C 1.664 177.262 175.800 -0.336 0.000 1.154 112 F CA 0.326 58.229 58.000 -0.162 0.000 1.457 112 F CB -0.408 38.532 39.000 -0.100 0.000 1.106 112 F HN -0.168 nan 8.300 nan 0.000 0.585 113 R N 0.612 120.857 120.500 -0.424 0.000 2.300 113 R HA 0.126 4.421 4.340 -0.076 0.000 0.199 113 R C 1.664 177.681 176.300 -0.471 0.000 0.920 113 R CA 0.088 55.717 56.100 -0.784 0.000 1.046 113 R CB -0.086 29.857 30.300 -0.596 0.000 0.984 113 R HN 0.343 nan 8.270 nan 0.000 0.493 114 K N 0.870 121.118 120.400 -0.253 0.000 2.103 114 K HA -0.066 4.209 4.320 -0.076 0.000 0.204 114 K C 0.717 177.279 176.600 -0.063 0.000 1.052 114 K CA 0.545 56.752 56.287 -0.134 0.000 0.945 114 K CB -0.138 32.293 32.500 -0.116 0.000 0.722 114 K HN -0.009 nan 8.250 nan 0.000 0.443 115 N N 1.016 119.677 118.700 -0.065 0.000 2.483 115 N HA -0.055 4.639 4.740 -0.076 0.000 0.264 115 N C -1.328 174.199 175.510 0.029 0.000 1.197 115 N CA 0.287 53.286 53.050 -0.084 0.000 0.927 115 N CB 0.883 39.251 38.487 -0.198 0.000 1.065 115 N HN -0.162 nan 8.380 nan 0.000 0.461 116 S N 3.471 119.155 115.700 -0.026 0.000 2.664 116 S HA 0.272 4.696 4.470 -0.076 0.000 0.262 116 S C 0.184 174.796 174.600 0.020 0.000 1.229 116 S CA -0.632 57.588 58.200 0.035 0.000 1.151 116 S CB -0.219 63.049 63.200 0.114 0.000 1.054 116 S HN 0.551 nan 8.310 nan 0.000 0.483 117 Y N 2.516 122.871 120.300 0.091 0.000 2.128 117 Y HA -0.177 4.328 4.550 -0.076 0.000 0.284 117 Y C 3.045 178.979 175.900 0.055 0.000 1.154 117 Y CA 2.061 60.200 58.100 0.064 0.000 1.149 117 Y CB -1.122 37.372 38.460 0.056 0.000 0.976 117 Y HN 0.753 nan 8.280 nan 0.000 0.505 118 T N -3.237 111.449 114.554 0.221 0.000 2.746 118 T HA -0.109 4.196 4.350 -0.076 0.000 0.267 118 T C 2.343 177.106 174.700 0.106 0.000 1.039 118 T CA 1.249 63.433 62.100 0.140 0.000 1.142 118 T CB -1.140 67.800 68.868 0.119 0.000 0.866 118 T HN 0.364 nan 8.240 nan 0.000 0.444 119 G N 1.126 109.994 108.800 0.113 0.000 2.422 119 G HA2 0.138 4.053 3.960 -0.076 0.000 0.218 119 G HA3 0.138 4.053 3.960 -0.076 0.000 0.218 119 G C 1.896 176.842 174.900 0.076 0.000 1.140 119 G CA 0.653 45.810 45.100 0.094 0.000 0.775 119 G HN 0.736 nan 8.290 nan 0.000 0.545 120 A N 0.956 123.826 122.820 0.085 0.000 1.972 120 A HA 0.288 4.563 4.320 -0.076 0.000 0.219 120 A C 2.634 180.258 177.584 0.066 0.000 1.169 120 A CA 2.116 54.197 52.037 0.075 0.000 0.635 120 A CB -0.433 18.622 19.000 0.092 0.000 0.810 120 A HN 0.719 nan 8.150 nan 0.000 0.446 121 A N -1.673 121.191 122.820 0.072 0.000 2.132 121 A HA 0.245 4.520 4.320 -0.076 0.000 0.213 121 A C 1.079 178.685 177.584 0.036 0.000 1.154 121 A CA 0.505 52.574 52.037 0.053 0.000 0.753 121 A CB -0.616 18.418 19.000 0.056 0.000 0.826 121 A HN 0.499 nan 8.150 nan 0.000 0.469 122 C N -1.162 118.160 119.300 0.036 0.000 2.520 122 C HA 0.505 4.920 4.460 -0.076 0.000 0.376 122 C C 2.288 177.288 174.990 0.016 0.000 1.268 122 C CA -0.069 58.961 59.018 0.021 0.000 2.414 122 C CB 0.657 28.407 27.740 0.016 0.000 2.521 122 C HN 0.580 nan 8.230 nan 0.000 0.618 123 G N 0.616 109.420 108.800 0.006 0.000 2.408 123 G HA2 0.373 4.288 3.960 -0.076 0.000 0.217 123 G HA3 0.373 4.288 3.960 -0.076 0.000 0.217 123 G C 0.583 175.485 174.900 0.002 0.000 1.150 123 G CA 1.022 46.123 45.100 0.001 0.000 0.776 123 G HN 1.073 nan 8.290 nan 0.000 0.542 124 G N -1.741 107.060 108.800 0.001 0.000 2.696 124 G HA2 0.521 4.436 3.960 -0.076 0.000 0.295 124 G HA3 0.521 4.436 3.960 -0.076 0.000 0.295 124 G C -1.993 172.909 174.900 0.003 0.000 1.398 124 G CA -0.379 44.722 45.100 0.002 0.000 0.920 124 G HN 0.336 nan 8.290 nan 0.000 0.492 125 V N 1.026 120.950 119.914 0.017 0.000 2.709 125 V HA 0.616 4.690 4.120 -0.076 0.000 0.308 125 V C -0.572 175.550 176.094 0.046 0.000 1.062 125 V CA -0.608 61.709 62.300 0.028 0.000 0.901 125 V CB 1.825 33.691 31.823 0.070 0.000 1.003 125 V HN 0.682 nan 8.190 nan 0.000 0.425 126 I N 5.463 126.056 120.570 0.038 0.000 2.533 126 I HA 0.706 4.830 4.170 -0.076 0.000 0.290 126 I C -0.499 175.708 176.117 0.150 0.000 1.056 126 I CA -0.480 60.881 61.300 0.101 0.000 1.057 126 I CB 1.897 39.895 38.000 -0.003 0.000 1.240 126 I HN 0.743 nan 8.210 nan 0.000 0.423 127 M N 3.502 123.251 119.600 0.249 0.000 2.413 127 M HA 0.754 5.189 4.480 -0.076 0.000 0.287 127 M C 0.093 176.371 176.300 -0.037 0.000 1.186 127 M CA -0.364 55.036 55.300 0.166 0.000 0.927 127 M CB 2.356 35.052 32.600 0.160 0.000 1.715 127 M HN 0.710 nan 8.290 nan 0.000 0.478 128 G N 1.466 110.220 108.800 -0.077 0.000 2.176 128 G HA2 -0.217 3.697 3.960 -0.076 0.000 0.232 128 G HA3 -0.217 3.697 3.960 -0.076 0.000 0.232 128 G C -0.230 174.423 174.900 -0.411 0.000 0.986 128 G CA 0.396 45.326 45.100 -0.283 0.000 0.643 128 G HN 0.752 nan 8.290 nan 0.000 0.522 129 F N 1.732 121.687 119.950 0.009 0.000 2.693 129 F HA 0.449 4.937 4.527 -0.066 0.000 0.303 129 F C 2.042 177.858 175.800 0.026 0.000 1.097 129 F CA 0.857 58.862 58.000 0.009 0.000 1.330 129 F CB 0.262 39.259 39.000 -0.005 0.000 1.067 129 F HN 0.692 nan 8.300 nan 0.000 0.565 130 G N 1.577 110.469 108.800 0.153 0.000 2.574 130 G HA2 -0.319 3.595 3.960 -0.076 0.000 0.282 130 G HA3 -0.319 3.595 3.960 -0.076 0.000 0.282 130 G C -1.592 173.426 174.900 0.198 0.000 1.257 130 G CA -0.119 45.074 45.100 0.155 0.000 0.956 130 G HN 0.178 nan 8.290 nan 0.000 0.560 131 P HA -0.050 nan 4.420 nan 0.000 0.216 131 P C 2.241 179.685 177.300 0.240 0.000 1.150 131 P CA 1.431 64.683 63.100 0.253 0.000 0.843 131 P CB -0.068 31.707 31.700 0.124 0.000 0.787 132 L N -0.204 121.111 121.223 0.154 0.000 2.189 132 L HA -0.106 4.189 4.340 -0.076 0.000 0.214 132 L C 2.163 179.044 176.870 0.018 0.000 1.097 132 L CA 2.180 57.070 54.840 0.084 0.000 0.764 132 L CB -1.589 40.523 42.059 0.088 0.000 0.900 132 L HN -0.034 nan 8.230 nan 0.000 0.436 133 G N -1.688 107.149 108.800 0.061 0.000 2.450 133 G HA2 -0.332 3.583 3.960 -0.076 0.000 0.220 133 G HA3 -0.332 3.583 3.960 -0.076 0.000 0.220 133 G C 1.309 176.109 174.900 -0.167 0.000 1.130 133 G CA 1.154 46.211 45.100 -0.071 0.000 0.760 133 G HN 0.527 nan 8.290 nan 0.000 0.557 134 Y N 0.665 120.944 120.300 -0.036 0.000 2.314 134 Y HA -0.001 4.501 4.550 -0.080 0.000 0.293 134 Y C 2.757 178.565 175.900 -0.154 0.000 1.129 134 Y CA 1.060 59.131 58.100 -0.048 0.000 1.201 134 Y CB -0.028 38.445 38.460 0.021 0.000 0.999 134 Y HN 0.098 nan 8.280 nan 0.000 0.541 135 N N -0.199 118.446 118.700 -0.092 0.000 2.188 135 N HA -0.129 4.565 4.740 -0.076 0.000 0.184 135 N C 1.672 176.880 175.510 -0.503 0.000 1.018 135 N CA 1.335 54.101 53.050 -0.475 0.000 0.858 135 N CB -0.343 37.880 38.487 -0.439 0.000 0.989 135 N HN 0.364 nan 8.380 nan 0.000 0.426 136 M N 0.229 119.655 119.600 -0.290 0.000 2.117 136 M HA -0.091 4.344 4.480 -0.076 0.000 0.262 136 M C 2.167 178.352 176.300 -0.192 0.000 1.065 136 M CA 1.598 56.749 55.300 -0.248 0.000 1.114 136 M CB -0.266 32.148 32.600 -0.309 0.000 1.361 136 M HN 0.137 nan 8.290 nan 0.000 0.408 137 A N 0.299 123.019 122.820 -0.167 0.000 1.902 137 A HA -0.126 4.149 4.320 -0.076 0.000 0.217 137 A C 2.173 179.708 177.584 -0.081 0.000 1.181 137 A CA 1.308 53.281 52.037 -0.107 0.000 0.623 137 A CB -0.919 18.029 19.000 -0.087 0.000 0.818 137 A HN 0.450 nan 8.150 nan 0.000 0.443 138 L N -0.964 120.186 121.223 -0.123 0.000 2.012 138 L HA -0.244 4.051 4.340 -0.076 0.000 0.210 138 L C 2.863 179.725 176.870 -0.014 0.000 1.073 138 L CA 2.117 56.904 54.840 -0.087 0.000 0.748 138 L CB -0.363 41.581 42.059 -0.191 0.000 0.891 138 L HN 0.688 nan 8.230 nan 0.000 0.431 139 M N -0.594 118.967 119.600 -0.064 0.000 2.106 139 M HA -0.246 4.189 4.480 -0.076 0.000 0.259 139 M C 2.176 178.503 176.300 0.045 0.000 1.068 139 M CA 2.265 57.620 55.300 0.092 0.000 1.100 139 M CB -0.189 32.463 32.600 0.086 0.000 1.351 139 M HN 0.224 nan 8.290 nan 0.000 0.404 140 A N 0.315 123.130 122.820 -0.009 0.000 1.872 140 A HA -0.151 4.123 4.320 -0.076 0.000 0.214 140 A C 2.094 179.680 177.584 0.004 0.000 1.187 140 A CA 1.772 53.803 52.037 -0.010 0.000 0.614 140 A CB -0.733 18.247 19.000 -0.034 0.000 0.826 140 A HN 0.656 nan 8.150 nan 0.000 0.442 141 M N 0.018 119.620 119.600 0.004 0.000 2.117 141 M HA -0.081 4.353 4.480 -0.076 0.000 0.262 141 M C 1.856 178.172 176.300 0.026 0.000 1.065 141 M CA 1.706 57.013 55.300 0.012 0.000 1.114 141 M CB -0.600 32.008 32.600 0.013 0.000 1.361 141 M HN 0.115 nan 8.290 nan 0.000 0.408 142 V N 0.811 120.751 119.914 0.045 0.000 2.358 142 V HA -0.254 3.821 4.120 -0.076 0.000 0.246 142 V C 2.239 178.358 176.094 0.042 0.000 1.047 142 V CA 1.886 64.219 62.300 0.054 0.000 1.035 142 V CB -1.065 30.811 31.823 0.087 0.000 0.658 142 V HN 0.501 nan 8.190 nan 0.000 0.452 143 N N 0.037 118.761 118.700 0.039 0.000 2.188 143 N HA -0.055 4.639 4.740 -0.076 0.000 0.184 143 N C 1.829 177.350 175.510 0.018 0.000 1.018 143 N CA 1.461 54.528 53.050 0.028 0.000 0.858 143 N CB -0.121 38.381 38.487 0.025 0.000 0.989 143 N HN 0.428 nan 8.380 nan 0.000 0.426 144 I N 1.065 121.642 120.570 0.012 0.000 2.202 144 I HA -0.220 3.904 4.170 -0.076 0.000 0.242 144 I C 2.154 178.276 176.117 0.008 0.000 1.091 144 I CA 0.765 62.066 61.300 0.002 0.000 1.368 144 I CB -0.090 37.908 38.000 -0.004 0.000 1.058 144 I HN 0.040 nan 8.210 nan 0.000 0.410 145 L N 0.227 121.460 121.223 0.016 0.000 1.973 145 L HA -0.182 4.112 4.340 -0.076 0.000 0.208 145 L C 2.894 179.780 176.870 0.027 0.000 1.073 145 L CA 1.335 56.188 54.840 0.021 0.000 0.746 145 L CB -0.954 41.118 42.059 0.022 0.000 0.891 145 L HN 0.224 nan 8.230 nan 0.000 0.433 146 A N 0.334 123.170 122.820 0.028 0.000 1.893 146 A HA -0.356 3.918 4.320 -0.076 0.000 0.222 146 A C 2.130 179.738 177.584 0.040 0.000 1.309 146 A CA 2.573 54.629 52.037 0.031 0.000 0.681 146 A CB -0.980 18.038 19.000 0.029 0.000 0.842 146 A HN 0.536 nan 8.150 nan 0.000 0.468 147 E N -1.248 118.973 120.200 0.036 0.000 2.209 147 E HA -0.190 4.115 4.350 -0.076 0.000 0.196 147 E C 2.057 178.698 176.600 0.068 0.000 0.993 147 E CA 1.336 57.763 56.400 0.045 0.000 0.819 147 E CB -0.227 29.483 29.700 0.017 0.000 0.745 147 E HN 0.724 nan 8.360 nan 0.000 0.477 148 M N 0.027 119.658 119.600 0.052 0.000 2.236 148 M HA -0.108 4.327 4.480 -0.076 0.000 0.266 148 M C 2.308 178.674 176.300 0.111 0.000 1.070 148 M CA 1.058 56.402 55.300 0.073 0.000 1.137 148 M CB 0.086 32.710 32.600 0.039 0.000 1.378 148 M HN -0.110 nan 8.290 nan 0.000 0.426 149 K N 0.241 120.687 120.400 0.077 0.000 2.167 149 K HA -0.020 4.254 4.320 -0.076 0.000 0.203 149 K C 1.882 178.523 176.600 0.068 0.000 1.052 149 K CA 1.045 57.369 56.287 0.063 0.000 0.956 149 K CB 0.060 32.584 32.500 0.039 0.000 0.735 149 K HN 0.244 nan 8.250 nan 0.000 0.451 150 A N 0.487 123.356 122.820 0.082 0.000 1.902 150 A HA -0.156 4.118 4.320 -0.076 0.000 0.217 150 A C 1.863 179.510 177.584 0.105 0.000 1.181 150 A CA 1.091 53.175 52.037 0.079 0.000 0.623 150 A CB -0.705 18.344 19.000 0.082 0.000 0.818 150 A HN 0.455 nan 8.150 nan 0.000 0.443 151 F N 0.487 120.439 119.950 0.003 0.000 2.699 151 F HA 0.038 4.519 4.527 -0.077 0.000 0.298 151 F C 1.336 177.138 175.800 0.002 0.000 1.154 151 F CA 0.571 58.573 58.000 0.003 0.000 1.457 151 F CB 0.049 39.052 39.000 0.004 0.000 1.106 151 F HN 0.292 nan 8.300 nan 0.000 0.585 152 Q N 0.000 119.852 119.800 0.087 0.000 2.315 152 Q HA 0.000 4.295 4.340 -0.076 0.000 0.214 152 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 152 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481