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 2rh7_1_A DATA FIRST_RESID 7 DATA SEQUENCE GLKEVMPTKI NLEGLVGDHA FSMEGVGEGN ILEGTQEVKI SVTKGAPLPF DATA SEQUENCE AFDIVSVAFX XXNRAYTGYP EEISDYFLQS FPEGFTYERN IRYQDGGTAI DATA SEQUENCE VKSDISLEXG KFIVNVDFKA KDLRRMGPVM QQDIVGMQPS YESMYTNVTS DATA SEQUENCE VIGECIIAFK LQTGKHFTYH MRTVYKSKKP VETMPLYHFI QHRLVKTNVX DATA SEQUENCE XXXXYVVQHE TAIAAHSTIK 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 7 G C 0.000 174.845 174.900 -0.092 0.000 0.946 7 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 8 L N -0.108 121.061 121.223 -0.092 0.000 2.260 8 L HA 0.853 5.198 4.340 0.008 0.000 0.265 8 L C 0.003 176.812 176.870 -0.101 0.000 1.015 8 L CA -1.259 53.489 54.840 -0.153 0.000 0.826 8 L CB 2.466 44.432 42.059 -0.155 0.000 1.373 8 L HN 0.196 nan 8.230 nan 0.000 0.450 9 K N -0.094 120.243 120.400 -0.106 0.000 2.523 9 K HA 0.160 4.485 4.320 0.008 0.000 0.257 9 K C 0.193 176.780 176.600 -0.022 0.000 0.932 9 K CA -0.531 55.721 56.287 -0.059 0.000 0.812 9 K CB 2.280 34.734 32.500 -0.077 0.000 1.326 9 K HN 0.674 nan 8.250 nan 0.000 0.433 10 E N 1.231 121.436 120.200 0.008 0.000 2.097 10 E HA -0.139 4.215 4.350 0.008 0.000 0.196 10 E C 0.123 176.765 176.600 0.069 0.000 1.000 10 E CA 1.530 57.954 56.400 0.040 0.000 0.804 10 E CB 0.179 29.902 29.700 0.038 0.000 0.740 10 E HN 0.349 nan 8.360 nan 0.000 0.454 11 V N 0.534 120.479 119.914 0.051 0.000 2.328 11 V HA 0.435 4.560 4.120 0.008 0.000 0.278 11 V C -0.290 175.839 176.094 0.058 0.000 1.021 11 V CA -0.740 61.606 62.300 0.076 0.000 0.838 11 V CB 1.323 33.176 31.823 0.050 0.000 0.999 11 V HN 0.036 nan 8.190 nan 0.000 0.447 12 M N 6.580 126.261 119.600 0.135 0.000 2.205 12 M HA 0.589 5.074 4.480 0.008 0.000 0.344 12 M C -2.735 173.663 176.300 0.163 0.000 1.085 12 M CA -2.388 52.937 55.300 0.041 0.000 1.001 12 M CB 1.773 34.321 32.600 -0.085 0.000 1.626 12 M HN 0.391 nan 8.290 nan 0.000 0.442 13 P HA 0.426 nan 4.420 nan 0.000 0.276 13 P C -0.611 176.800 177.300 0.186 0.000 1.244 13 P CA -0.166 62.997 63.100 0.105 0.000 0.801 13 P CB 0.652 32.374 31.700 0.037 0.000 1.006 14 T N -1.430 113.268 114.554 0.239 0.000 2.900 14 T HA 0.636 4.991 4.350 0.008 0.000 0.303 14 T C -0.980 173.845 174.700 0.209 0.000 1.142 14 T CA -0.976 61.302 62.100 0.296 0.000 1.007 14 T CB 1.523 70.657 68.868 0.444 0.000 1.156 14 T HN 0.106 nan 8.240 nan 0.000 0.490 15 K N 1.968 122.486 120.400 0.196 0.000 2.397 15 K HA 0.606 4.931 4.320 0.008 0.000 0.253 15 K C -1.209 175.497 176.600 0.176 0.000 0.932 15 K CA -0.556 55.831 56.287 0.167 0.000 0.795 15 K CB 2.480 35.053 32.500 0.121 0.000 1.159 15 K HN 0.695 nan 8.250 nan 0.000 0.424 16 I N 2.574 123.269 120.570 0.207 0.000 2.447 16 I HA 0.231 4.406 4.170 0.008 0.000 0.287 16 I C -0.591 175.614 176.117 0.146 0.000 1.023 16 I CA -0.732 60.671 61.300 0.172 0.000 1.083 16 I CB 1.598 39.747 38.000 0.248 0.000 1.245 16 I HN 0.274 nan 8.210 nan 0.000 0.434 17 N N 7.655 126.382 118.700 0.045 0.000 2.469 17 N HA 0.424 5.168 4.740 0.008 0.000 0.253 17 N C -1.022 174.452 175.510 -0.060 0.000 0.970 17 N CA -0.388 52.681 53.050 0.032 0.000 0.940 17 N CB 2.411 40.916 38.487 0.029 0.000 1.128 17 N HN 0.525 nan 8.380 nan 0.000 0.503 18 L N 1.576 122.760 121.223 -0.065 0.000 2.282 18 L HA 0.399 4.744 4.340 0.008 0.000 0.288 18 L C -0.464 176.374 176.870 -0.054 0.000 1.033 18 L CA -0.470 54.295 54.840 -0.125 0.000 0.807 18 L CB 0.883 42.785 42.059 -0.263 0.000 1.209 18 L HN 0.244 nan 8.230 nan 0.000 0.423 19 E N 4.039 124.173 120.200 -0.110 0.000 2.187 19 E HA 0.613 4.967 4.350 0.008 0.000 0.268 19 E C -0.525 175.891 176.600 -0.307 0.000 0.896 19 E CA -0.490 55.800 56.400 -0.183 0.000 0.766 19 E CB 2.108 31.732 29.700 -0.126 0.000 1.142 19 E HN 0.796 nan 8.360 nan 0.000 0.408 20 G N 1.240 109.626 108.800 -0.690 0.000 2.619 20 G HA2 0.697 4.662 3.960 0.008 0.000 0.296 20 G HA3 0.697 4.662 3.960 0.008 0.000 0.296 20 G C -1.520 172.959 174.900 -0.702 0.000 1.334 20 G CA -0.581 43.915 45.100 -1.006 0.000 0.934 20 G HN 0.332 nan 8.290 nan 0.000 0.476 21 L N 1.282 122.418 121.223 -0.144 0.000 2.611 21 L HA 0.503 4.847 4.340 0.008 0.000 0.263 21 L C -1.215 175.808 176.870 0.255 0.000 0.969 21 L CA -0.473 54.431 54.840 0.107 0.000 0.894 21 L CB 2.013 44.079 42.059 0.012 0.000 1.229 21 L HN 0.361 nan 8.230 nan 0.000 0.416 22 V N 5.619 125.768 119.914 0.391 0.000 2.357 22 V HA 0.778 4.903 4.120 0.008 0.000 0.284 22 V C 1.044 177.225 176.094 0.144 0.000 1.018 22 V CA 0.490 62.886 62.300 0.160 0.000 0.841 22 V CB 0.594 32.263 31.823 -0.256 0.000 0.991 22 V HN 1.022 nan 8.190 nan 0.000 0.437 23 G N 5.614 114.464 108.800 0.083 0.000 2.596 23 G HA2 -0.322 3.643 3.960 0.008 0.000 0.304 23 G HA3 -0.322 3.643 3.960 0.008 0.000 0.304 23 G C 0.308 175.273 174.900 0.109 0.000 1.189 23 G CA 0.841 45.991 45.100 0.084 0.000 0.986 23 G HN 0.708 nan 8.290 nan 0.000 0.548 24 D N 0.350 120.831 120.400 0.133 0.000 2.369 24 D HA 0.301 4.945 4.640 0.008 0.000 0.211 24 D C 0.669 177.075 176.300 0.177 0.000 1.077 24 D CA 0.384 54.457 54.000 0.123 0.000 0.842 24 D CB 0.234 41.092 40.800 0.097 0.000 0.947 24 D HN 0.579 nan 8.370 nan 0.000 0.509 25 H N 0.950 120.124 119.070 0.172 0.000 2.705 25 H HA 0.564 5.125 4.556 0.008 0.000 0.291 25 H C -0.433 175.107 175.328 0.352 0.000 1.085 25 H CA -0.652 55.544 56.048 0.246 0.000 1.357 25 H CB 0.410 30.350 29.762 0.295 0.000 1.419 25 H HN -0.019 nan 8.280 nan 0.000 0.462 26 A N 5.397 128.161 122.820 -0.093 0.000 2.327 26 A HA 0.549 4.873 4.320 0.008 0.000 0.283 26 A C -1.016 176.571 177.584 0.006 0.000 1.127 26 A CA -0.293 51.723 52.037 -0.036 0.000 0.810 26 A CB -0.209 18.744 19.000 -0.078 0.000 1.066 26 A HN 0.734 nan 8.150 nan 0.000 0.492 27 F N -0.730 119.226 119.950 0.009 0.000 2.693 27 F HA 0.764 5.296 4.527 0.008 0.000 0.309 27 F C -0.580 175.283 175.800 0.105 0.000 1.129 27 F CA -0.732 57.314 58.000 0.078 0.000 0.948 27 F CB 1.073 40.224 39.000 0.250 0.000 1.315 27 F HN 0.356 nan 8.300 nan 0.000 0.447 28 S N 2.288 118.123 115.700 0.226 0.000 2.541 28 S HA 0.846 5.321 4.470 0.008 0.000 0.280 28 S C -0.958 173.816 174.600 0.289 0.000 1.112 28 S CA -0.804 57.476 58.200 0.134 0.000 0.925 28 S CB 1.845 65.087 63.200 0.071 0.000 1.067 28 S HN 0.685 nan 8.310 nan 0.000 0.479 29 M N 1.871 121.654 119.600 0.305 0.000 2.593 29 M HA 0.542 5.027 4.480 0.008 0.000 0.290 29 M C -1.200 175.342 176.300 0.404 0.000 1.244 29 M CA -0.600 54.944 55.300 0.406 0.000 0.857 29 M CB 2.601 35.577 32.600 0.627 0.000 1.738 29 M HN 0.528 nan 8.290 nan 0.000 0.461 30 E N -0.106 120.340 120.200 0.411 0.000 2.367 30 E HA 0.750 5.105 4.350 0.008 0.000 0.273 30 E C -0.962 175.878 176.600 0.400 0.000 0.903 30 E CA -0.916 55.717 56.400 0.389 0.000 0.764 30 E CB 2.922 32.756 29.700 0.223 0.000 1.252 30 E HN 0.839 nan 8.360 nan 0.000 0.446 31 G N 0.401 109.489 108.800 0.480 0.000 2.638 31 G HA2 0.544 4.509 3.960 0.008 0.000 0.302 31 G HA3 0.544 4.509 3.960 0.008 0.000 0.302 31 G C -1.647 173.389 174.900 0.226 0.000 1.365 31 G CA -0.453 44.813 45.100 0.277 0.000 0.987 31 G HN 0.291 nan 8.290 nan 0.000 0.495 32 V N 1.151 121.143 119.914 0.130 0.000 2.709 32 V HA 1.015 5.140 4.120 0.008 0.000 0.308 32 V C 0.256 176.401 176.094 0.086 0.000 1.062 32 V CA 0.703 63.071 62.300 0.113 0.000 0.901 32 V CB 1.702 33.572 31.823 0.078 0.000 1.003 32 V HN 1.662 nan 8.190 nan 0.000 0.425 33 G N 4.868 113.726 108.800 0.096 0.000 2.494 33 G HA2 0.689 4.653 3.960 0.008 0.000 0.308 33 G HA3 0.689 4.653 3.960 0.008 0.000 0.308 33 G C -1.306 173.633 174.900 0.066 0.000 1.263 33 G CA 0.085 45.221 45.100 0.060 0.000 0.840 33 G HN 1.138 nan 8.290 nan 0.000 0.479 34 E N -2.095 118.108 120.200 0.007 0.000 2.447 34 E HA 0.708 5.063 4.350 0.008 0.000 0.279 34 E C -0.361 176.139 176.600 -0.167 0.000 1.053 34 E CA -0.751 55.657 56.400 0.013 0.000 0.840 34 E CB 1.633 31.354 29.700 0.035 0.000 1.409 34 E HN 1.703 nan 8.360 nan 0.000 0.461 35 G N -0.049 108.679 108.800 -0.119 0.000 2.495 35 G HA2 0.362 4.326 3.960 0.008 0.000 0.294 35 G HA3 0.362 4.326 3.960 0.008 0.000 0.294 35 G C -1.944 173.021 174.900 0.107 0.000 1.397 35 G CA -0.913 44.024 45.100 -0.272 0.000 0.790 35 G HN 0.574 nan 8.290 nan 0.000 0.486 36 N N -0.182 118.593 118.700 0.125 0.000 2.518 36 N HA 0.377 5.122 4.740 0.008 0.000 0.254 36 N C 1.441 177.117 175.510 0.278 0.000 0.979 36 N CA -0.761 52.401 53.050 0.185 0.000 0.930 36 N CB 0.947 39.496 38.487 0.103 0.000 1.152 36 N HN 0.558 nan 8.380 nan 0.000 0.505 37 I N 0.758 121.504 120.570 0.294 0.000 3.444 37 I HA 0.043 4.217 4.170 0.008 0.000 0.287 37 I C 0.148 176.365 176.117 0.167 0.000 1.302 37 I CA 0.348 61.796 61.300 0.246 0.000 1.368 37 I CB 0.084 38.183 38.000 0.165 0.000 1.048 37 I HN 0.410 nan 8.210 nan 0.000 0.487 38 L N 0.590 121.896 121.223 0.139 0.000 2.221 38 L HA 0.161 4.506 4.340 0.008 0.000 0.202 38 L C 2.476 179.408 176.870 0.103 0.000 1.074 38 L CA 1.351 56.257 54.840 0.111 0.000 0.795 38 L CB -0.794 41.315 42.059 0.084 0.000 0.960 38 L HN 0.167 nan 8.230 nan 0.000 0.458 39 E N -0.185 120.075 120.200 0.099 0.000 2.385 39 E HA 0.122 4.477 4.350 0.008 0.000 0.194 39 E C 0.844 177.487 176.600 0.072 0.000 1.013 39 E CA 0.749 57.194 56.400 0.076 0.000 0.866 39 E CB 0.148 29.889 29.700 0.069 0.000 0.832 39 E HN 0.407 nan 8.360 nan 0.000 0.500 40 G N 2.731 111.593 108.800 0.104 0.000 2.341 40 G HA2 -0.231 3.733 3.960 0.008 0.000 0.278 40 G HA3 -0.231 3.733 3.960 0.008 0.000 0.278 40 G C 0.214 175.145 174.900 0.051 0.000 1.111 40 G CA 0.684 45.840 45.100 0.093 0.000 0.982 40 G HN 0.286 nan 8.290 nan 0.000 0.502 41 T N -2.803 111.769 114.554 0.030 0.000 2.906 41 T HA 0.847 5.202 4.350 0.008 0.000 0.295 41 T C -0.661 173.858 174.700 -0.303 0.000 1.061 41 T CA 0.059 62.098 62.100 -0.101 0.000 1.000 41 T CB 2.623 71.495 68.868 0.007 0.000 1.103 41 T HN 1.578 nan 8.240 nan 0.000 0.486 42 Q N 0.295 119.767 119.800 -0.546 0.000 2.479 42 Q HA 0.540 4.885 4.340 0.008 0.000 0.276 42 Q C -2.000 173.687 176.000 -0.522 0.000 0.989 42 Q CA -1.079 54.366 55.803 -0.596 0.000 0.864 42 Q CB 1.795 30.056 28.738 -0.794 0.000 1.444 42 Q HN 0.892 nan 8.270 nan 0.000 0.388 43 E N 0.719 120.748 120.200 -0.283 0.000 2.256 43 E HA 0.685 5.040 4.350 0.008 0.000 0.268 43 E C -1.480 175.090 176.600 -0.049 0.000 0.877 43 E CA -1.118 55.219 56.400 -0.105 0.000 0.757 43 E CB 2.760 32.479 29.700 0.031 0.000 1.183 43 E HN 0.394 nan 8.360 nan 0.000 0.418 44 V N 2.900 122.810 119.914 -0.006 0.000 2.588 44 V HA 0.399 4.524 4.120 0.008 0.000 0.304 44 V C -1.209 174.880 176.094 -0.010 0.000 1.042 44 V CA -0.713 61.599 62.300 0.020 0.000 0.877 44 V CB 1.747 33.615 31.823 0.076 0.000 0.996 44 V HN 0.691 nan 8.190 nan 0.000 0.425 45 K N 6.750 127.140 120.400 -0.016 0.000 2.234 45 K HA 0.603 4.928 4.320 0.008 0.000 0.277 45 K C -1.068 175.482 176.600 -0.082 0.000 1.038 45 K CA -0.310 55.947 56.287 -0.050 0.000 0.888 45 K CB 1.434 33.911 32.500 -0.038 0.000 1.091 45 K HN 0.619 nan 8.250 nan 0.000 0.467 46 I N 1.755 122.236 120.570 -0.149 0.000 2.569 46 I HA 0.237 4.412 4.170 0.008 0.000 0.296 46 I C -0.203 175.870 176.117 -0.073 0.000 1.028 46 I CA -0.521 60.637 61.300 -0.238 0.000 1.082 46 I CB 2.126 39.809 38.000 -0.529 0.000 1.264 46 I HN 0.566 nan 8.210 nan 0.000 0.429 47 S N 3.882 119.603 115.700 0.035 0.000 2.546 47 S HA 0.676 5.151 4.470 0.008 0.000 0.274 47 S C -0.874 173.813 174.600 0.145 0.000 1.121 47 S CA -0.878 57.424 58.200 0.171 0.000 0.887 47 S CB 1.714 65.106 63.200 0.319 0.000 1.094 47 S HN 0.243 nan 8.310 nan 0.000 0.474 48 V N 2.630 122.585 119.914 0.068 0.000 2.530 48 V HA 0.358 4.483 4.120 0.008 0.000 0.282 48 V C 1.533 177.703 176.094 0.126 0.000 1.048 48 V CA 0.273 62.636 62.300 0.106 0.000 0.997 48 V CB 0.789 32.616 31.823 0.007 0.000 0.987 48 V HN 1.183 nan 8.190 nan 0.000 0.477 49 T N 0.616 115.265 114.554 0.159 0.000 3.023 49 T HA 0.338 4.693 4.350 0.008 0.000 0.253 49 T C 0.283 175.047 174.700 0.107 0.000 1.038 49 T CA -0.142 62.035 62.100 0.128 0.000 0.962 49 T CB 0.211 69.155 68.868 0.126 0.000 1.018 49 T HN 0.504 nan 8.240 nan 0.000 0.521 50 K N -0.347 120.131 120.400 0.130 0.000 2.583 50 K HA 0.483 4.808 4.320 0.008 0.000 0.260 50 K C 0.041 176.737 176.600 0.159 0.000 0.931 50 K CA 0.036 56.390 56.287 0.112 0.000 0.849 50 K CB 1.394 33.947 32.500 0.089 0.000 1.347 50 K HN 0.201 nan 8.250 nan 0.000 0.425 51 G N 1.055 109.925 108.800 0.116 0.000 2.149 51 G HA2 -0.192 3.773 3.960 0.008 0.000 0.235 51 G HA3 -0.192 3.773 3.960 0.008 0.000 0.235 51 G C -0.048 174.994 174.900 0.237 0.000 1.018 51 G CA 0.106 45.294 45.100 0.147 0.000 0.728 51 G HN 0.752 nan 8.290 nan 0.000 0.508 52 A N 0.134 123.017 122.820 0.105 0.000 2.322 52 A HA 0.800 5.125 4.320 0.008 0.000 0.269 52 A C -0.854 176.730 177.584 -0.000 0.000 1.094 52 A CA -0.574 51.468 52.037 0.009 0.000 0.807 52 A CB 0.264 19.230 19.000 -0.055 0.000 1.047 52 A HN 0.358 nan 8.150 nan 0.000 0.487 53 P HA 0.556 nan 4.420 nan 0.000 0.282 53 P C -1.156 175.969 177.300 -0.291 0.000 1.259 53 P CA -0.690 62.300 63.100 -0.182 0.000 0.826 53 P CB 0.364 31.947 31.700 -0.194 0.000 1.064 54 L N 2.755 123.695 121.223 -0.471 0.000 2.416 54 L HA 0.238 4.582 4.340 0.008 0.000 0.272 54 L C -1.513 174.862 176.870 -0.825 0.000 1.161 54 L CA -0.945 53.363 54.840 -0.886 0.000 0.845 54 L CB -0.412 40.824 42.059 -1.371 0.000 1.119 54 L HN 0.345 nan 8.230 nan 0.000 0.464 55 P HA 0.114 nan 4.420 nan 0.000 0.257 55 P C -0.859 176.296 177.300 -0.242 0.000 1.325 55 P CA 0.241 63.092 63.100 -0.414 0.000 0.850 55 P CB -0.049 31.476 31.700 -0.293 0.000 1.324 56 F N -2.787 116.998 119.950 -0.275 0.000 2.650 56 F HA 0.823 5.355 4.527 0.008 0.000 0.320 56 F C -0.456 175.201 175.800 -0.239 0.000 1.091 56 F CA -2.589 55.263 58.000 -0.247 0.000 0.962 56 F CB 0.400 39.256 39.000 -0.240 0.000 1.363 56 F HN -0.303 nan 8.300 nan 0.000 0.482 57 A N 1.417 124.234 122.820 -0.005 0.000 2.488 57 A HA 0.252 4.577 4.320 0.008 0.000 0.249 57 A C 0.659 178.257 177.584 0.022 0.000 1.083 57 A CA -0.180 51.806 52.037 -0.087 0.000 0.768 57 A CB -0.528 18.338 19.000 -0.224 0.000 1.017 57 A HN 1.013 nan 8.150 nan 0.000 0.496 58 F N 2.331 122.192 119.950 -0.148 0.000 2.126 58 F HA -0.228 4.304 4.527 0.009 0.000 0.299 58 F C 1.603 177.397 175.800 -0.010 0.000 1.096 58 F CA 2.416 60.358 58.000 -0.097 0.000 1.255 58 F CB -0.159 38.764 39.000 -0.129 0.000 0.997 58 F HN 0.709 nan 8.300 nan 0.000 0.479 59 D N 1.497 121.699 120.400 -0.331 0.000 2.280 59 D HA -0.236 4.409 4.640 0.008 0.000 0.206 59 D C 2.345 178.567 176.300 -0.130 0.000 0.988 59 D CA 1.923 55.724 54.000 -0.332 0.000 0.886 59 D CB -0.551 40.183 40.800 -0.110 0.000 0.914 59 D HN 0.641 nan 8.370 nan 0.000 0.473 60 I N -0.631 119.856 120.570 -0.138 0.000 2.493 60 I HA -0.167 4.008 4.170 0.008 0.000 0.254 60 I C 2.150 178.234 176.117 -0.056 0.000 1.160 60 I CA 0.896 62.252 61.300 0.093 0.000 1.445 60 I CB -0.385 37.639 38.000 0.040 0.000 1.086 60 I HN -0.124 nan 8.210 nan 0.000 0.433 61 V N -2.027 117.679 119.914 -0.347 0.000 3.649 61 V HA 0.093 4.217 4.120 0.008 0.000 0.275 61 V C 2.305 178.382 176.094 -0.028 0.000 1.281 61 V CA 0.877 62.984 62.300 -0.321 0.000 1.143 61 V CB -0.414 31.257 31.823 -0.254 0.000 0.892 61 V HN 0.456 nan 8.190 nan 0.000 0.441 62 S N 0.797 116.419 115.700 -0.129 0.000 2.370 62 S HA -0.156 4.319 4.470 0.008 0.000 0.226 62 S C 1.820 176.526 174.600 0.178 0.000 1.033 62 S CA 2.124 60.327 58.200 0.005 0.000 1.011 62 S CB -0.298 62.899 63.200 -0.006 0.000 0.852 62 S HN 0.507 nan 8.310 nan 0.000 0.457 63 V N 1.757 121.785 119.914 0.190 0.000 2.759 63 V HA -0.042 4.083 4.120 0.008 0.000 0.256 63 V C 2.669 178.898 176.094 0.225 0.000 1.080 63 V CA 1.457 63.868 62.300 0.184 0.000 1.101 63 V CB -1.050 30.895 31.823 0.202 0.000 0.698 63 V HN 0.608 nan 8.190 nan 0.000 0.477 64 A N -0.893 122.081 122.820 0.257 0.000 1.929 64 A HA 0.044 4.368 4.320 0.008 0.000 0.216 64 A C 1.139 178.794 177.584 0.118 0.000 1.176 64 A CA 0.603 52.781 52.037 0.235 0.000 0.628 64 A CB -0.378 18.745 19.000 0.205 0.000 0.816 64 A HN 0.393 nan 8.150 nan 0.000 0.444 70 R N 1.371 121.866 120.500 -0.009 0.000 2.328 70 R HA 0.071 4.416 4.340 0.008 0.000 0.207 70 R C 1.502 177.548 176.300 -0.424 0.000 1.056 70 R CA 0.881 56.630 56.100 -0.585 0.000 1.016 70 R CB -0.330 28.744 30.300 -2.043 0.000 0.872 70 R HN 0.601 nan 8.270 nan 0.000 0.471 71 A N 0.155 122.893 122.820 -0.137 0.000 1.978 71 A HA -0.153 4.172 4.320 0.008 0.000 0.220 71 A C 0.863 178.358 177.584 -0.148 0.000 1.170 71 A CA 0.854 52.817 52.037 -0.123 0.000 0.636 71 A CB -0.468 18.275 19.000 -0.428 0.000 0.810 71 A HN 0.337 nan 8.150 nan 0.000 0.448 72 Y N 1.182 121.479 120.300 -0.007 0.000 2.851 72 Y HA 0.310 4.866 4.550 0.010 0.000 0.369 72 Y C 0.937 176.836 175.900 -0.001 0.000 1.226 72 Y CA 0.231 58.346 58.100 0.025 0.000 1.949 72 Y CB -0.119 38.354 38.460 0.022 0.000 2.059 72 Y HN 0.233 nan 8.280 nan 0.000 0.420 73 T N -1.690 112.949 114.554 0.142 0.000 2.912 73 T HA 0.606 4.961 4.350 0.008 0.000 0.299 73 T C 0.075 174.856 174.700 0.135 0.000 1.052 73 T CA -0.848 61.303 62.100 0.085 0.000 0.996 73 T CB 1.561 70.425 68.868 -0.007 0.000 1.070 73 T HN 0.428 nan 8.240 nan 0.000 0.465 74 G N 2.514 111.332 108.800 0.030 0.000 2.372 74 G HA2 0.480 4.445 3.960 0.008 0.000 0.286 74 G HA3 0.480 4.445 3.960 0.008 0.000 0.286 74 G C -1.211 173.667 174.900 -0.037 0.000 1.153 74 G CA -0.222 44.900 45.100 0.037 0.000 0.985 74 G HN 0.678 nan 8.290 nan 0.000 0.429 75 Y N 3.556 123.866 120.300 0.017 0.000 2.328 75 Y HA 0.363 4.920 4.550 0.012 0.000 0.337 75 Y C -1.483 174.415 175.900 -0.003 0.000 0.966 75 Y CA -1.791 56.306 58.100 -0.004 0.000 1.136 75 Y CB 2.308 40.766 38.460 -0.002 0.000 1.170 75 Y HN 0.450 nan 8.280 nan 0.000 0.470 76 P HA 0.064 nan 4.420 nan 0.000 0.271 76 P C -0.244 177.118 177.300 0.103 0.000 1.218 76 P CA -0.111 63.036 63.100 0.079 0.000 0.780 76 P CB 1.428 33.158 31.700 0.050 0.000 0.901 77 E N 1.360 121.607 120.200 0.077 0.000 2.171 77 E HA -0.228 4.127 4.350 0.008 0.000 0.197 77 E C 1.387 178.025 176.600 0.064 0.000 0.997 77 E CA 1.609 58.047 56.400 0.064 0.000 0.810 77 E CB -0.478 29.251 29.700 0.049 0.000 0.738 77 E HN 0.551 nan 8.360 nan 0.000 0.467 78 E N 0.042 120.288 120.200 0.077 0.000 2.347 78 E HA 0.042 4.397 4.350 0.008 0.000 0.196 78 E C 0.079 176.741 176.600 0.104 0.000 1.008 78 E CA 0.474 56.926 56.400 0.088 0.000 0.852 78 E CB 0.119 29.883 29.700 0.108 0.000 0.783 78 E HN 0.311 nan 8.360 nan 0.000 0.505 79 I N 0.998 121.621 120.570 0.089 0.000 2.362 79 I HA 0.159 4.334 4.170 0.008 0.000 0.289 79 I C -0.267 175.857 176.117 0.011 0.000 0.994 79 I CA -0.758 60.564 61.300 0.036 0.000 1.158 79 I CB 1.756 39.700 38.000 -0.093 0.000 1.315 79 I HN -0.191 nan 8.210 nan 0.000 0.451 80 S N 4.319 119.988 115.700 -0.052 0.000 2.575 80 S HA -0.069 4.406 4.470 0.008 0.000 0.295 80 S C 0.086 174.487 174.600 -0.332 0.000 1.267 80 S CA 0.041 58.167 58.200 -0.123 0.000 1.074 80 S CB 0.013 63.167 63.200 -0.077 0.000 0.829 80 S HN 0.497 nan 8.310 nan 0.000 0.497 81 D N 1.920 122.045 120.400 -0.459 0.000 2.456 81 D HA 0.099 4.744 4.640 0.008 0.000 0.219 81 D C 0.494 176.480 176.300 -0.523 0.000 1.126 81 D CA -0.506 52.968 54.000 -0.877 0.000 0.890 81 D CB 0.130 40.535 40.800 -0.659 0.000 1.025 81 D HN 0.621 nan 8.370 nan 0.000 0.511 82 Y N 3.892 123.739 120.300 -0.755 0.000 2.274 82 Y HA -0.168 4.378 4.550 -0.008 0.000 0.290 82 Y C 1.042 176.482 175.900 -0.766 0.000 1.145 82 Y CA 1.616 59.266 58.100 -0.750 0.000 1.203 82 Y CB -0.076 37.814 38.460 -0.949 0.000 0.984 82 Y HN 0.340 nan 8.280 nan 0.000 0.533 83 F N -1.065 118.648 119.950 -0.396 0.000 2.149 83 F HA -0.095 4.444 4.527 0.020 0.000 0.294 83 F C 2.208 177.928 175.800 -0.134 0.000 1.095 83 F CA 0.840 58.554 58.000 -0.476 0.000 1.276 83 F CB -0.829 37.868 39.000 -0.505 0.000 1.023 83 F HN -0.103 nan 8.300 nan 0.000 0.480 84 L N -0.033 121.248 121.223 0.097 0.000 2.079 84 L HA -0.255 4.090 4.340 0.008 0.000 0.210 84 L C 2.270 179.209 176.870 0.115 0.000 1.081 84 L CA 1.437 56.381 54.840 0.173 0.000 0.752 84 L CB -0.688 41.412 42.059 0.069 0.000 0.896 84 L HN 0.244 nan 8.230 nan 0.000 0.433 85 Q N -0.785 118.964 119.800 -0.085 0.000 2.500 85 Q HA -0.132 4.213 4.340 0.008 0.000 0.213 85 Q C 2.094 177.985 176.000 -0.182 0.000 0.974 85 Q CA 1.304 57.027 55.803 -0.134 0.000 0.918 85 Q CB 0.008 28.622 28.738 -0.207 0.000 0.980 85 Q HN 0.582 nan 8.270 nan 0.000 0.505 86 S N -1.015 114.546 115.700 -0.231 0.000 2.503 86 S HA 0.079 4.554 4.470 0.008 0.000 0.217 86 S C 0.359 174.781 174.600 -0.296 0.000 0.999 86 S CA -0.397 57.593 58.200 -0.351 0.000 0.914 86 S CB 0.100 63.008 63.200 -0.485 0.000 0.782 86 S HN 0.077 nan 8.310 nan 0.000 0.520 87 F N 2.354 122.320 119.950 0.026 0.000 2.370 87 F HA 0.439 4.973 4.527 0.012 0.000 0.319 87 F C -1.445 174.370 175.800 0.026 0.000 1.129 87 F CA -2.231 55.809 58.000 0.067 0.000 1.109 87 F CB 0.479 39.554 39.000 0.125 0.000 1.262 87 F HN -0.071 nan 8.300 nan 0.000 0.534 88 P HA -0.039 nan 4.420 nan 0.000 0.229 88 P C 0.772 178.240 177.300 0.280 0.000 1.160 88 P CA 0.901 64.192 63.100 0.320 0.000 0.777 88 P CB 0.215 32.011 31.700 0.161 0.000 0.814 89 E N -0.148 120.098 120.200 0.076 0.000 2.072 89 E HA 0.141 4.496 4.350 0.008 0.000 0.191 89 E C 1.409 177.940 176.600 -0.115 0.000 0.985 89 E CA 1.440 57.837 56.400 -0.005 0.000 0.801 89 E CB -0.722 28.950 29.700 -0.047 0.000 0.750 89 E HN 0.230 nan 8.360 nan 0.000 0.452 90 G N -0.795 107.718 108.800 -0.478 0.000 2.512 90 G HA2 -0.063 3.902 3.960 0.008 0.000 0.210 90 G HA3 -0.063 3.902 3.960 0.008 0.000 0.210 90 G C -0.569 174.135 174.900 -0.326 0.000 1.295 90 G CA -0.457 44.107 45.100 -0.893 0.000 0.934 90 G HN 0.397 nan 8.290 nan 0.000 0.554 91 F N -1.736 118.017 119.950 -0.328 0.000 2.711 91 F HA 0.912 5.444 4.527 0.009 0.000 0.313 91 F C 0.074 175.882 175.800 0.014 0.000 1.141 91 F CA -0.143 57.790 58.000 -0.112 0.000 0.941 91 F CB 1.509 40.496 39.000 -0.022 0.000 1.349 91 F HN 1.294 nan 8.300 nan 0.000 0.464 92 T N -1.064 113.609 114.554 0.198 0.000 2.888 92 T HA 0.802 5.157 4.350 0.008 0.000 0.288 92 T C -1.437 173.470 174.700 0.346 0.000 1.063 92 T CA -0.727 61.411 62.100 0.064 0.000 1.010 92 T CB 2.101 70.962 68.868 -0.012 0.000 1.214 92 T HN 1.332 nan 8.240 nan 0.000 0.533 93 Y N -1.840 118.533 120.300 0.121 0.000 2.597 93 Y HA 0.803 5.357 4.550 0.006 0.000 0.340 93 Y C -1.186 174.685 175.900 -0.048 0.000 1.097 93 Y CA -1.157 56.969 58.100 0.043 0.000 1.037 93 Y CB 1.601 40.055 38.460 -0.008 0.000 1.305 93 Y HN 0.723 nan 8.280 nan 0.000 0.463 94 E N 2.631 122.907 120.200 0.127 0.000 2.199 94 E HA 0.400 4.755 4.350 0.008 0.000 0.265 94 E C -1.492 175.146 176.600 0.064 0.000 0.882 94 E CA -1.085 55.347 56.400 0.054 0.000 0.759 94 E CB 2.396 32.085 29.700 -0.019 0.000 1.148 94 E HN 0.671 nan 8.360 nan 0.000 0.412 95 R N 3.235 123.788 120.500 0.087 0.000 2.532 95 R HA 0.363 4.708 4.340 0.008 0.000 0.297 95 R C -1.323 174.938 176.300 -0.065 0.000 0.984 95 R CA -0.485 55.618 56.100 0.005 0.000 0.884 95 R CB 0.961 31.322 30.300 0.101 0.000 1.182 95 R HN 0.439 nan 8.270 nan 0.000 0.442 96 N N 3.762 122.390 118.700 -0.119 0.000 2.362 96 N HA 0.474 5.219 4.740 0.008 0.000 0.298 96 N C -1.195 174.193 175.510 -0.202 0.000 1.048 96 N CA -0.501 52.454 53.050 -0.159 0.000 0.858 96 N CB 2.157 40.552 38.487 -0.153 0.000 1.218 96 N HN 0.386 nan 8.380 nan 0.000 0.488 97 I N 1.640 122.063 120.570 -0.245 0.000 2.498 97 I HA 0.430 4.605 4.170 0.008 0.000 0.290 97 I C -0.737 175.144 176.117 -0.393 0.000 1.032 97 I CA -0.778 60.329 61.300 -0.321 0.000 1.073 97 I CB 1.756 39.457 38.000 -0.498 0.000 1.251 97 I HN 0.287 nan 8.210 nan 0.000 0.426 98 R N 5.504 125.826 120.500 -0.296 0.000 2.388 98 R HA 0.467 4.812 4.340 0.008 0.000 0.314 98 R C -1.351 174.873 176.300 -0.128 0.000 0.959 98 R CA -0.584 55.409 56.100 -0.178 0.000 0.851 98 R CB 0.834 31.111 30.300 -0.039 0.000 1.168 98 R HN 0.359 nan 8.270 nan 0.000 0.472 99 Y N 1.408 121.780 120.300 0.120 0.000 2.314 99 Y HA -0.054 4.501 4.550 0.009 0.000 0.334 99 Y C 1.938 177.857 175.900 0.031 0.000 1.266 99 Y CA -0.189 58.011 58.100 0.166 0.000 1.391 99 Y CB 0.973 39.629 38.460 0.327 0.000 1.306 99 Y HN 0.592 nan 8.280 nan 0.000 0.558 100 Q N 0.301 120.067 119.800 -0.058 0.000 2.364 100 Q HA -0.158 4.186 4.340 0.008 0.000 0.207 100 Q C 0.273 176.261 176.000 -0.020 0.000 0.970 100 Q CA 1.606 57.322 55.803 -0.146 0.000 0.888 100 Q CB -0.213 28.301 28.738 -0.374 0.000 0.951 100 Q HN 0.785 nan 8.270 nan 0.000 0.469 101 D N -0.693 119.780 120.400 0.121 0.000 2.358 101 D HA 0.150 4.795 4.640 0.008 0.000 0.224 101 D C 1.089 177.501 176.300 0.186 0.000 1.123 101 D CA 0.410 54.535 54.000 0.209 0.000 0.833 101 D CB 0.344 41.368 40.800 0.372 0.000 0.946 101 D HN 0.401 nan 8.370 nan 0.000 0.505 102 G N -0.477 108.427 108.800 0.172 0.000 2.217 102 G HA2 -0.201 3.764 3.960 0.008 0.000 0.246 102 G HA3 -0.201 3.764 3.960 0.008 0.000 0.246 102 G C 0.751 175.751 174.900 0.167 0.000 0.990 102 G CA -0.005 45.178 45.100 0.138 0.000 0.627 102 G HN 0.793 nan 8.290 nan 0.000 0.522 103 G N 0.420 109.374 108.800 0.256 0.000 2.484 103 G HA2 0.574 4.538 3.960 0.008 0.000 0.235 103 G HA3 0.574 4.538 3.960 0.008 0.000 0.235 103 G C 0.428 175.538 174.900 0.351 0.000 1.282 103 G CA 1.484 46.763 45.100 0.299 0.000 0.857 103 G HN 1.542 nan 8.290 nan 0.000 0.571 104 T N -1.880 112.802 114.554 0.214 0.000 2.916 104 T HA 0.813 5.168 4.350 0.008 0.000 0.292 104 T C -0.377 174.338 174.700 0.025 0.000 1.064 104 T CA -0.272 61.860 62.100 0.054 0.000 1.011 104 T CB 2.259 71.112 68.868 -0.025 0.000 1.152 104 T HN 1.581 nan 8.240 nan 0.000 0.510 105 A N 1.104 123.830 122.820 -0.156 0.000 2.515 105 A HA 0.828 5.153 4.320 0.008 0.000 0.298 105 A C -1.181 176.221 177.584 -0.304 0.000 1.059 105 A CA -1.022 50.842 52.037 -0.288 0.000 0.698 105 A CB 1.189 19.944 19.000 -0.408 0.000 1.289 105 A HN 0.911 nan 8.150 nan 0.000 0.404 106 I N 1.271 121.636 120.570 -0.342 0.000 2.498 106 I HA 0.573 4.748 4.170 0.008 0.000 0.290 106 I C -1.059 174.892 176.117 -0.277 0.000 1.032 106 I CA -0.979 60.175 61.300 -0.244 0.000 1.073 106 I CB 2.221 40.120 38.000 -0.168 0.000 1.251 106 I HN 0.321 nan 8.210 nan 0.000 0.426 107 V N 5.688 125.513 119.914 -0.147 0.000 2.623 107 V HA 0.471 4.595 4.120 0.008 0.000 0.304 107 V C -0.550 175.523 176.094 -0.036 0.000 1.054 107 V CA -0.826 61.444 62.300 -0.050 0.000 0.882 107 V CB 1.961 33.863 31.823 0.132 0.000 1.002 107 V HN 0.659 nan 8.190 nan 0.000 0.424 108 K N 2.311 122.623 120.400 -0.146 0.000 2.378 108 K HA 0.823 5.148 4.320 0.008 0.000 0.252 108 K C -0.840 175.511 176.600 -0.416 0.000 0.931 108 K CA -0.516 55.607 56.287 -0.273 0.000 0.794 108 K CB 2.368 34.765 32.500 -0.173 0.000 1.181 108 K HN 0.646 nan 8.250 nan 0.000 0.425 109 S N 1.413 116.702 115.700 -0.685 0.000 2.541 109 S HA 0.295 4.770 4.470 0.008 0.000 0.271 109 S C -2.050 172.278 174.600 -0.452 0.000 1.133 109 S CA -0.780 57.045 58.200 -0.624 0.000 0.876 109 S CB 1.486 64.150 63.200 -0.894 0.000 1.105 109 S HN 0.646 nan 8.310 nan 0.000 0.470 110 D N 2.385 122.608 120.400 -0.295 0.000 2.408 110 D HA 0.568 5.213 4.640 0.008 0.000 0.243 110 D C -1.151 175.006 176.300 -0.238 0.000 1.075 110 D CA -0.371 53.488 54.000 -0.235 0.000 0.832 110 D CB 0.816 41.528 40.800 -0.148 0.000 1.162 110 D HN 0.367 nan 8.370 nan 0.000 0.515 111 I N 3.547 123.902 120.570 -0.359 0.000 2.328 111 I HA 0.302 4.477 4.170 0.008 0.000 0.287 111 I C 0.108 176.149 176.117 -0.127 0.000 1.012 111 I CA -0.163 60.938 61.300 -0.332 0.000 1.195 111 I CB 1.310 38.832 38.000 -0.797 0.000 1.350 111 I HN 0.370 nan 8.210 nan 0.000 0.464 112 S N 6.049 121.792 115.700 0.072 0.000 2.751 112 S HA 0.867 5.342 4.470 0.008 0.000 0.310 112 S C -0.997 173.815 174.600 0.354 0.000 1.128 112 S CA -0.874 57.436 58.200 0.183 0.000 0.931 112 S CB 2.008 65.256 63.200 0.080 0.000 1.177 112 S HN 0.363 nan 8.310 nan 0.000 0.530 113 L N 1.147 122.554 121.223 0.307 0.000 2.381 113 L HA 0.662 5.006 4.340 0.008 0.000 0.274 113 L C -0.342 176.584 176.870 0.094 0.000 0.988 113 L CA -0.324 54.654 54.840 0.230 0.000 0.824 113 L CB 1.434 43.668 42.059 0.292 0.000 1.263 113 L HN 1.055 nan 8.230 nan 0.000 0.410 117 K N 0.637 120.911 120.400 -0.210 0.000 2.324 117 K HA 0.698 5.023 4.320 0.008 0.000 0.253 117 K C -0.856 175.652 176.600 -0.154 0.000 0.932 117 K CA -1.030 55.146 56.287 -0.185 0.000 0.799 117 K CB 1.400 33.872 32.500 -0.046 0.000 1.154 117 K HN -0.022 nan 8.250 nan 0.000 0.425 118 F N 4.998 124.957 119.950 0.014 0.000 2.466 118 F HA 0.220 4.752 4.527 0.007 0.000 0.363 118 F C 0.308 176.142 175.800 0.057 0.000 1.109 118 F CA -0.898 57.117 58.000 0.025 0.000 1.161 118 F CB 0.505 39.513 39.000 0.013 0.000 1.117 118 F HN 0.188 nan 8.300 nan 0.000 0.539 119 I N 5.614 126.327 120.570 0.238 0.000 2.297 119 I HA 0.227 4.402 4.170 0.008 0.000 0.291 119 I C -0.160 176.020 176.117 0.106 0.000 1.033 119 I CA -0.673 60.715 61.300 0.145 0.000 1.253 119 I CB 0.756 38.812 38.000 0.094 0.000 1.396 119 I HN 0.143 nan 8.210 nan 0.000 0.476 120 V N 7.112 127.078 119.914 0.085 0.000 2.459 120 V HA 0.417 4.542 4.120 0.008 0.000 0.295 120 V C -0.113 175.969 176.094 -0.020 0.000 1.029 120 V CA -0.745 61.563 62.300 0.013 0.000 0.874 120 V CB 1.831 33.669 31.823 0.026 0.000 0.985 120 V HN 0.674 nan 8.190 nan 0.000 0.438 121 N N 2.746 121.405 118.700 -0.068 0.000 2.442 121 N HA 0.664 5.409 4.740 0.008 0.000 0.274 121 N C -1.150 174.280 175.510 -0.132 0.000 1.002 121 N CA -0.343 52.657 53.050 -0.083 0.000 0.910 121 N CB 2.198 40.646 38.487 -0.065 0.000 1.244 121 N HN 0.468 nan 8.380 nan 0.000 0.492 122 V N 1.157 120.987 119.914 -0.139 0.000 2.604 122 V HA 0.459 4.584 4.120 0.008 0.000 0.305 122 V C -0.732 175.299 176.094 -0.105 0.000 1.043 122 V CA -0.868 61.342 62.300 -0.150 0.000 0.888 122 V CB 2.018 33.752 31.823 -0.150 0.000 0.995 122 V HN 0.528 nan 8.190 nan 0.000 0.429 123 D N 2.911 123.256 120.400 -0.091 0.000 2.217 123 D HA 0.504 5.149 4.640 0.008 0.000 0.243 123 D C -1.057 175.256 176.300 0.022 0.000 1.054 123 D CA 0.009 53.975 54.000 -0.058 0.000 0.838 123 D CB 2.134 42.882 40.800 -0.087 0.000 1.162 123 D HN 0.463 nan 8.370 nan 0.000 0.472 124 F N 2.150 122.037 119.950 -0.105 0.000 2.496 124 F HA 0.323 4.855 4.527 0.008 0.000 0.341 124 F C -0.527 175.245 175.800 -0.047 0.000 1.134 124 F CA -0.776 57.202 58.000 -0.038 0.000 0.968 124 F CB 1.096 40.124 39.000 0.045 0.000 1.205 124 F HN 0.008 nan 8.300 nan 0.000 0.436 125 K N 5.626 125.826 120.400 -0.335 0.000 2.450 125 K HA 0.823 5.148 4.320 0.008 0.000 0.257 125 K C -1.644 174.775 176.600 -0.302 0.000 0.953 125 K CA -0.562 55.607 56.287 -0.195 0.000 0.844 125 K CB 1.408 33.831 32.500 -0.128 0.000 1.103 125 K HN 0.705 nan 8.250 nan 0.000 0.429 126 A N 3.680 126.420 122.820 -0.133 0.000 2.380 126 A HA 0.818 5.143 4.320 0.008 0.000 0.315 126 A C -1.211 176.368 177.584 -0.008 0.000 1.101 126 A CA -0.748 51.239 52.037 -0.083 0.000 0.771 126 A CB 1.413 20.421 19.000 0.014 0.000 1.287 126 A HN 0.597 nan 8.150 nan 0.000 0.436 127 K N 0.034 120.441 120.400 0.012 0.000 2.499 127 K HA 0.442 4.767 4.320 0.008 0.000 0.277 127 K C -1.211 175.415 176.600 0.044 0.000 1.025 127 K CA -0.468 55.833 56.287 0.023 0.000 0.900 127 K CB 1.285 33.793 32.500 0.013 0.000 1.494 127 K HN 0.681 nan 8.250 nan 0.000 0.442 128 D N 0.254 120.677 120.400 0.038 0.000 2.945 128 D HA -0.188 4.457 4.640 0.008 0.000 0.225 128 D C -0.388 175.945 176.300 0.055 0.000 1.158 128 D CA 0.651 54.680 54.000 0.050 0.000 0.805 128 D CB -1.088 39.749 40.800 0.062 0.000 1.098 128 D HN 0.121 nan 8.370 nan 0.000 0.426 129 L N 0.625 121.859 121.223 0.018 0.000 2.416 129 L HA 0.168 4.513 4.340 0.008 0.000 0.272 129 L C 1.092 177.958 176.870 -0.007 0.000 1.161 129 L CA 0.187 55.013 54.840 -0.024 0.000 0.845 129 L CB 0.526 42.523 42.059 -0.103 0.000 1.119 129 L HN -0.143 nan 8.230 nan 0.000 0.464 130 R N 2.311 122.811 120.500 -0.001 0.000 2.449 130 R HA 0.034 4.378 4.340 0.008 0.000 0.296 130 R C 1.152 177.437 176.300 -0.025 0.000 1.047 130 R CA -0.207 55.897 56.100 0.006 0.000 1.018 130 R CB 0.066 30.386 30.300 0.034 0.000 0.962 130 R HN 0.402 nan 8.270 nan 0.000 0.428 131 R N 2.373 122.867 120.500 -0.011 0.000 2.103 131 R HA -0.043 4.302 4.340 0.008 0.000 0.242 131 R C 1.215 177.496 176.300 -0.032 0.000 1.142 131 R CA 1.753 57.842 56.100 -0.018 0.000 0.960 131 R CB 0.053 30.349 30.300 -0.006 0.000 0.858 131 R HN 0.408 nan 8.270 nan 0.000 0.439 132 M N -0.425 119.161 119.600 -0.023 0.000 2.431 132 M HA 0.305 4.790 4.480 0.008 0.000 0.237 132 M C 0.586 176.861 176.300 -0.043 0.000 1.130 132 M CA -0.026 55.257 55.300 -0.028 0.000 1.002 132 M CB -0.028 32.566 32.600 -0.010 0.000 1.524 132 M HN 0.060 nan 8.290 nan 0.000 0.482 133 G N 1.106 109.867 108.800 -0.065 0.000 2.580 133 G HA2 0.373 4.338 3.960 0.008 0.000 0.278 133 G HA3 0.373 4.338 3.960 0.008 0.000 0.278 133 G C -1.937 172.834 174.900 -0.215 0.000 1.212 133 G CA -0.897 44.135 45.100 -0.114 0.000 0.939 133 G HN 0.129 nan 8.290 nan 0.000 0.513 134 P HA -0.007 nan 4.420 nan 0.000 0.226 134 P C 1.659 178.720 177.300 -0.398 0.000 1.153 134 P CA 0.161 63.050 63.100 -0.352 0.000 0.777 134 P CB 0.236 31.693 31.700 -0.405 0.000 0.794 135 V N -1.040 118.585 119.914 -0.482 0.000 2.446 135 V HA -0.111 4.014 4.120 0.008 0.000 0.244 135 V C 2.230 178.197 176.094 -0.212 0.000 1.039 135 V CA 1.461 63.521 62.300 -0.399 0.000 1.045 135 V CB -0.883 30.652 31.823 -0.480 0.000 0.681 135 V HN 0.051 nan 8.190 nan 0.000 0.459 136 M N -0.634 118.859 119.600 -0.179 0.000 2.349 136 M HA 0.005 4.490 4.480 0.008 0.000 0.266 136 M C 1.966 178.203 176.300 -0.106 0.000 1.076 136 M CA 1.221 56.463 55.300 -0.097 0.000 1.126 136 M CB -0.915 31.639 32.600 -0.077 0.000 1.392 136 M HN 0.294 nan 8.290 nan 0.000 0.440 137 Q N 0.469 120.191 119.800 -0.130 0.000 2.425 137 Q HA 0.073 4.418 4.340 0.008 0.000 0.204 137 Q C 0.076 176.001 176.000 -0.125 0.000 0.933 137 Q CA 0.153 55.888 55.803 -0.114 0.000 0.939 137 Q CB 0.150 28.828 28.738 -0.101 0.000 1.044 137 Q HN 0.561 nan 8.270 nan 0.000 0.513 138 Q N 0.629 120.338 119.800 -0.153 0.000 2.470 138 Q HA -0.157 4.188 4.340 0.008 0.000 0.294 138 Q C -0.829 175.089 176.000 -0.137 0.000 1.356 138 Q CA 0.569 56.280 55.803 -0.153 0.000 0.805 138 Q CB -1.370 27.284 28.738 -0.139 0.000 1.157 138 Q HN 0.320 nan 8.270 nan 0.000 0.431 139 D N 0.211 120.519 120.400 -0.153 0.000 2.342 139 D HA 0.201 4.846 4.640 0.008 0.000 0.221 139 D C 0.432 176.666 176.300 -0.110 0.000 1.101 139 D CA 0.220 54.151 54.000 -0.116 0.000 0.837 139 D CB 0.310 41.046 40.800 -0.105 0.000 0.938 139 D HN 0.435 nan 8.370 nan 0.000 0.508 140 I N 1.124 121.607 120.570 -0.144 0.000 2.312 140 I HA 0.028 4.203 4.170 0.008 0.000 0.291 140 I C 1.562 177.650 176.117 -0.050 0.000 1.031 140 I CA -0.495 60.727 61.300 -0.130 0.000 1.293 140 I CB 2.057 39.866 38.000 -0.318 0.000 1.403 140 I HN -0.262 nan 8.210 nan 0.000 0.484 141 V N 5.781 125.696 119.914 0.002 0.000 2.323 141 V HA 0.088 4.213 4.120 0.008 0.000 0.244 141 V C 1.113 177.256 176.094 0.082 0.000 1.041 141 V CA 1.522 63.841 62.300 0.031 0.000 1.025 141 V CB -0.788 31.052 31.823 0.028 0.000 0.656 141 V HN 1.008 nan 8.190 nan 0.000 0.451 142 G N -1.867 107.021 108.800 0.147 0.000 2.315 142 G HA2 0.379 4.344 3.960 0.008 0.000 0.294 142 G HA3 0.379 4.344 3.960 0.008 0.000 0.294 142 G C -1.293 173.818 174.900 0.351 0.000 1.300 142 G CA -0.896 44.340 45.100 0.227 0.000 0.843 142 G HN 0.017 nan 8.290 nan 0.000 0.527 143 M N 1.167 120.966 119.600 0.332 0.000 2.250 143 M HA 0.349 4.834 4.480 0.008 0.000 0.344 143 M C 0.441 176.842 176.300 0.168 0.000 1.150 143 M CA -0.544 54.911 55.300 0.257 0.000 1.147 143 M CB 1.290 33.994 32.600 0.173 0.000 1.498 143 M HN 0.403 nan 8.290 nan 0.000 0.461 144 Q N 2.108 121.987 119.800 0.132 0.000 2.318 144 Q HA 0.432 4.777 4.340 0.008 0.000 0.222 144 Q C -2.155 173.870 176.000 0.041 0.000 1.003 144 Q CA -1.499 54.364 55.803 0.101 0.000 0.936 144 Q CB 0.027 28.826 28.738 0.103 0.000 1.204 144 Q HN 0.362 nan 8.270 nan 0.000 0.524 145 P HA 0.029 nan 4.420 nan 0.000 0.270 145 P C -0.737 176.544 177.300 -0.031 0.000 1.223 145 P CA 0.044 63.139 63.100 -0.009 0.000 0.785 145 P CB 0.598 32.281 31.700 -0.029 0.000 0.923 146 S N -0.136 115.526 115.700 -0.063 0.000 2.607 146 S HA 0.634 5.109 4.470 0.008 0.000 0.273 146 S C -1.799 172.747 174.600 -0.089 0.000 1.148 146 S CA -0.717 57.470 58.200 -0.022 0.000 0.833 146 S CB 0.902 64.086 63.200 -0.026 0.000 1.130 146 S HN 0.252 nan 8.310 nan 0.000 0.470 147 Y N 0.604 120.946 120.300 0.070 0.000 2.338 147 Y HA 0.501 5.055 4.550 0.007 0.000 0.328 147 Y C 0.109 176.112 175.900 0.171 0.000 0.965 147 Y CA -0.441 57.717 58.100 0.096 0.000 1.208 147 Y CB 1.696 40.150 38.460 -0.011 0.000 1.132 147 Y HN 0.856 nan 8.280 nan 0.000 0.469 148 E N 2.427 122.819 120.200 0.320 0.000 2.115 148 E HA 0.343 4.698 4.350 0.008 0.000 0.282 148 E C -0.793 175.898 176.600 0.151 0.000 0.987 148 E CA -0.414 56.127 56.400 0.235 0.000 0.797 148 E CB 0.794 30.652 29.700 0.264 0.000 1.086 148 E HN 0.528 nan 8.360 nan 0.000 0.397 149 S N 5.585 121.348 115.700 0.104 0.000 2.465 149 S HA 0.194 4.669 4.470 0.008 0.000 0.280 149 S C -0.071 174.382 174.600 -0.246 0.000 1.232 149 S CA -0.322 57.778 58.200 -0.167 0.000 1.066 149 S CB 0.227 63.437 63.200 0.016 0.000 0.929 149 S HN 0.481 nan 8.310 nan 0.000 0.494 150 M N 4.465 123.699 119.600 -0.611 0.000 2.336 150 M HA 0.494 4.979 4.480 0.008 0.000 0.342 150 M C -0.642 175.382 176.300 -0.460 0.000 1.128 150 M CA -0.716 54.247 55.300 -0.562 0.000 1.016 150 M CB 0.601 32.686 32.600 -0.858 0.000 1.665 150 M HN 0.718 nan 8.290 nan 0.000 0.445 151 Y N -1.549 118.583 120.300 -0.280 0.000 2.592 151 Y HA 0.636 5.188 4.550 0.004 0.000 0.334 151 Y C -0.349 175.501 175.900 -0.084 0.000 1.136 151 Y CA -1.314 56.715 58.100 -0.119 0.000 1.042 151 Y CB 0.662 39.162 38.460 0.066 0.000 1.325 151 Y HN 0.645 nan 8.280 nan 0.000 0.457 152 T N 1.911 116.515 114.554 0.085 0.000 2.869 152 T HA 0.351 4.706 4.350 0.008 0.000 0.295 152 T C -0.863 173.867 174.700 0.049 0.000 0.987 152 T CA -0.143 61.940 62.100 -0.029 0.000 1.109 152 T CB -0.069 68.791 68.868 -0.014 0.000 0.932 152 T HN 0.748 nan 8.240 nan 0.000 0.518 153 N N 4.170 122.848 118.700 -0.036 0.000 2.617 153 N HA 0.452 5.197 4.740 0.008 0.000 0.263 153 N C 0.456 175.959 175.510 -0.012 0.000 1.074 153 N CA -0.038 53.021 53.050 0.014 0.000 0.841 153 N CB 0.320 38.820 38.487 0.021 0.000 1.221 153 N HN 0.595 nan 8.380 nan 0.000 0.529 154 V N 1.930 121.847 119.914 0.005 0.000 0.685 154 V HA -0.441 3.684 4.120 0.008 0.000 0.092 154 V C 1.397 177.491 176.094 0.000 0.000 0.864 154 V CA 2.122 64.426 62.300 0.006 0.000 3.115 154 V CB -1.720 30.109 31.823 0.010 0.000 0.240 154 V HN 0.674 nan 8.190 nan 0.000 0.180 155 T N 0.534 115.093 114.554 0.008 0.000 3.054 155 T HA 0.327 4.682 4.350 0.008 0.000 0.255 155 T C 0.364 175.092 174.700 0.046 0.000 1.035 155 T CA 0.969 63.095 62.100 0.042 0.000 0.941 155 T CB 0.132 69.033 68.868 0.056 0.000 1.026 155 T HN 0.629 nan 8.240 nan 0.000 0.533 156 S N 0.598 116.267 115.700 -0.053 0.000 2.718 156 S HA 0.690 5.165 4.470 0.008 0.000 0.300 156 S C -0.806 173.553 174.600 -0.403 0.000 1.117 156 S CA -0.668 57.444 58.200 -0.145 0.000 1.002 156 S CB 2.276 65.442 63.200 -0.057 0.000 1.092 156 S HN 0.118 nan 8.310 nan 0.000 0.542 157 V N 2.170 121.756 119.914 -0.547 0.000 2.540 157 V HA 0.590 4.715 4.120 0.008 0.000 0.302 157 V C -1.273 174.694 176.094 -0.212 0.000 1.035 157 V CA -0.744 61.257 62.300 -0.500 0.000 0.873 157 V CB 1.065 32.424 31.823 -0.773 0.000 0.992 157 V HN 0.791 nan 8.190 nan 0.000 0.428 158 I N 6.039 126.361 120.570 -0.413 0.000 2.392 158 I HA 0.665 4.840 4.170 0.008 0.000 0.295 158 I C 0.727 176.601 176.117 -0.405 0.000 0.985 158 I CA -0.277 60.748 61.300 -0.458 0.000 1.221 158 I CB 1.788 39.316 38.000 -0.786 0.000 1.366 158 I HN 0.744 nan 8.210 nan 0.000 0.467 159 G N 4.546 113.310 108.800 -0.060 0.000 2.461 159 G HA2 0.655 4.620 3.960 0.008 0.000 0.323 159 G HA3 0.655 4.620 3.960 0.008 0.000 0.323 159 G C -1.124 173.802 174.900 0.043 0.000 1.229 159 G CA -0.303 44.834 45.100 0.061 0.000 0.941 159 G HN 0.603 nan 8.290 nan 0.000 0.477 160 E N -0.223 120.041 120.200 0.106 0.000 2.292 160 E HA 0.533 4.887 4.350 0.008 0.000 0.272 160 E C -0.891 175.803 176.600 0.157 0.000 0.881 160 E CA -0.711 55.789 56.400 0.168 0.000 0.754 160 E CB 2.367 32.230 29.700 0.272 0.000 1.201 160 E HN 0.828 nan 8.360 nan 0.000 0.425 161 C N 0.610 119.996 119.300 0.143 0.000 3.285 161 C HA 0.587 5.052 4.460 0.008 0.000 0.325 161 C C -1.188 173.813 174.990 0.019 0.000 1.304 161 C CA -1.051 58.014 59.018 0.079 0.000 1.319 161 C CB 0.360 28.123 27.740 0.039 0.000 1.640 161 C HN 0.581 nan 8.230 nan 0.000 0.477 162 I N 3.098 123.641 120.570 -0.045 0.000 2.315 162 I HA 0.409 4.584 4.170 0.008 0.000 0.291 162 I C 0.027 175.990 176.117 -0.255 0.000 1.006 162 I CA -0.983 60.235 61.300 -0.137 0.000 1.265 162 I CB 0.871 38.810 38.000 -0.102 0.000 1.387 162 I HN 0.510 nan 8.210 nan 0.000 0.475 163 I N 5.297 125.543 120.570 -0.540 0.000 2.385 163 I HA 0.497 4.672 4.170 0.008 0.000 0.294 163 I C 0.516 176.301 176.117 -0.553 0.000 0.988 163 I CA -0.695 60.194 61.300 -0.685 0.000 1.265 163 I CB 1.445 38.675 38.000 -1.284 0.000 1.388 163 I HN 0.586 nan 8.210 nan 0.000 0.480 164 A N 6.797 129.423 122.820 -0.323 0.000 2.319 164 A HA 0.696 5.021 4.320 0.008 0.000 0.310 164 A C -1.034 176.565 177.584 0.025 0.000 1.152 164 A CA -0.436 51.544 52.037 -0.095 0.000 0.783 164 A CB 0.357 19.358 19.000 0.002 0.000 1.184 164 A HN 0.383 nan 8.150 nan 0.000 0.474 165 F N 1.888 122.034 119.950 0.328 0.000 2.424 165 F HA 0.324 4.856 4.527 0.009 0.000 0.356 165 F C 0.958 176.884 175.800 0.210 0.000 1.110 165 F CA -0.208 57.964 58.000 0.286 0.000 1.161 165 F CB 1.332 40.520 39.000 0.312 0.000 1.115 165 F HN 0.568 nan 8.300 nan 0.000 0.507 166 K N 5.270 125.849 120.400 0.298 0.000 2.349 166 K HA 0.351 4.676 4.320 0.008 0.000 0.288 166 K C -0.690 175.897 176.600 -0.021 0.000 1.058 166 K CA -0.268 55.975 56.287 -0.074 0.000 0.953 166 K CB 0.363 32.851 32.500 -0.021 0.000 0.997 166 K HN 0.646 nan 8.250 nan 0.000 0.477 167 L N 3.743 124.907 121.223 -0.098 0.000 2.421 167 L HA 0.127 4.472 4.340 0.008 0.000 0.263 167 L C 1.815 178.653 176.870 -0.053 0.000 1.122 167 L CA -0.411 54.404 54.840 -0.041 0.000 0.804 167 L CB 1.090 43.145 42.059 -0.007 0.000 1.150 167 L HN 0.812 nan 8.230 nan 0.000 0.457 168 Q N 0.511 120.289 119.800 -0.037 0.000 2.173 168 Q HA -0.234 4.111 4.340 0.008 0.000 0.208 168 Q C 1.636 177.622 176.000 -0.023 0.000 0.989 168 Q CA 2.554 58.340 55.803 -0.029 0.000 0.872 168 Q CB 0.056 28.776 28.738 -0.030 0.000 0.909 168 Q HN 0.937 nan 8.270 nan 0.000 0.420 169 T N -4.295 110.248 114.554 -0.019 0.000 3.085 169 T HA 0.203 4.558 4.350 0.008 0.000 0.263 169 T C 1.335 176.031 174.700 -0.007 0.000 1.127 169 T CA 0.743 62.839 62.100 -0.007 0.000 1.103 169 T CB 0.299 69.169 68.868 0.005 0.000 0.921 169 T HN 0.567 nan 8.240 nan 0.000 0.510 170 G N 1.171 109.950 108.800 -0.034 0.000 2.213 170 G HA2 -0.278 3.687 3.960 0.008 0.000 0.236 170 G HA3 -0.278 3.687 3.960 0.008 0.000 0.236 170 G C 0.132 174.997 174.900 -0.059 0.000 0.991 170 G CA 0.247 45.322 45.100 -0.041 0.000 0.629 170 G HN 0.909 nan 8.290 nan 0.000 0.517 171 K N 0.823 121.207 120.400 -0.026 0.000 2.187 171 K HA 0.550 4.875 4.320 0.008 0.000 0.247 171 K C 0.096 176.647 176.600 -0.081 0.000 1.019 171 K CA -0.215 56.097 56.287 0.041 0.000 0.893 171 K CB 0.160 32.709 32.500 0.082 0.000 1.025 171 K HN 0.448 nan 8.250 nan 0.000 0.500 172 H N -0.172 118.985 119.070 0.145 0.000 2.679 172 H HA 0.461 5.022 4.556 0.008 0.000 0.367 172 H C -1.606 173.887 175.328 0.276 0.000 1.162 172 H CA -0.530 55.636 56.048 0.197 0.000 1.181 172 H CB 1.257 31.100 29.762 0.135 0.000 1.693 172 H HN 0.477 nan 8.280 nan 0.000 0.538 173 F N 2.098 122.233 119.950 0.308 0.000 2.507 173 F HA 0.443 4.975 4.527 0.008 0.000 0.328 173 F C -0.476 175.534 175.800 0.350 0.000 1.136 173 F CA -0.430 57.753 58.000 0.305 0.000 0.930 173 F CB 1.238 40.422 39.000 0.308 0.000 1.166 173 F HN 0.617 nan 8.300 nan 0.000 0.436 174 T N 2.546 117.066 114.554 -0.057 0.000 2.942 174 T HA 0.734 5.089 4.350 0.008 0.000 0.289 174 T C -1.113 173.630 174.700 0.071 0.000 1.044 174 T CA -0.536 61.569 62.100 0.009 0.000 1.023 174 T CB 1.993 70.825 68.868 -0.060 0.000 1.123 174 T HN 0.649 nan 8.240 nan 0.000 0.512 175 Y N -1.694 118.588 120.300 -0.030 0.000 2.615 175 Y HA 0.628 5.183 4.550 0.007 0.000 0.341 175 Y C -0.683 175.210 175.900 -0.011 0.000 1.089 175 Y CA -1.431 56.647 58.100 -0.036 0.000 1.049 175 Y CB 1.204 39.621 38.460 -0.071 0.000 1.296 175 Y HN 1.034 nan 8.280 nan 0.000 0.470 176 H N 4.076 123.163 119.070 0.029 0.000 2.519 176 H HA 0.534 5.094 4.556 0.007 0.000 0.316 176 H C -1.390 173.960 175.328 0.037 0.000 1.065 176 H CA -0.931 55.101 56.048 -0.027 0.000 1.264 176 H CB 1.195 30.946 29.762 -0.018 0.000 1.413 176 H HN 0.896 nan 8.280 nan 0.000 0.465 177 M N 6.149 125.788 119.600 0.066 0.000 2.243 177 M HA 0.325 4.810 4.480 0.008 0.000 0.324 177 M C -1.340 174.909 176.300 -0.085 0.000 1.031 177 M CA -0.785 54.501 55.300 -0.025 0.000 0.949 177 M CB 1.143 33.780 32.600 0.062 0.000 1.615 177 M HN 0.646 nan 8.290 nan 0.000 0.430 178 R N 3.025 123.411 120.500 -0.189 0.000 2.513 178 R HA 0.598 4.943 4.340 0.008 0.000 0.301 178 R C -1.688 174.516 176.300 -0.160 0.000 0.968 178 R CA -0.300 55.720 56.100 -0.132 0.000 0.872 178 R CB 1.941 32.146 30.300 -0.157 0.000 1.177 178 R HN 0.740 nan 8.270 nan 0.000 0.444 179 T N 3.456 117.887 114.554 -0.205 0.000 2.841 179 T HA 0.196 4.550 4.350 0.008 0.000 0.285 179 T C -1.231 173.194 174.700 -0.457 0.000 0.991 179 T CA -0.527 61.332 62.100 -0.401 0.000 0.966 179 T CB 1.695 70.149 68.868 -0.690 0.000 0.962 179 T HN 0.353 nan 8.240 nan 0.000 0.438 180 V N 5.815 125.532 119.914 -0.328 0.000 2.348 180 V HA 0.477 4.601 4.120 0.008 0.000 0.270 180 V C -1.397 174.602 176.094 -0.158 0.000 1.037 180 V CA -0.536 61.637 62.300 -0.212 0.000 0.872 180 V CB -0.293 31.474 31.823 -0.092 0.000 1.002 180 V HN 0.811 nan 8.190 nan 0.000 0.464 181 Y N 5.521 125.879 120.300 0.097 0.000 2.327 181 Y HA 0.561 5.114 4.550 0.005 0.000 0.336 181 Y C 0.564 176.610 175.900 0.243 0.000 1.035 181 Y CA -0.410 57.848 58.100 0.263 0.000 1.165 181 Y CB 1.259 39.904 38.460 0.308 0.000 1.181 181 Y HN 0.453 nan 8.280 nan 0.000 0.494 182 K N 2.035 122.725 120.400 0.483 0.000 2.463 182 K HA 0.339 4.664 4.320 0.008 0.000 0.255 182 K C -0.631 176.158 176.600 0.314 0.000 0.942 182 K CA -0.683 55.816 56.287 0.354 0.000 0.814 182 K CB 2.029 34.645 32.500 0.194 0.000 1.122 182 K HN 0.586 nan 8.250 nan 0.000 0.425 183 S N 1.895 117.705 115.700 0.184 0.000 2.564 183 S HA 0.087 4.562 4.470 0.008 0.000 0.278 183 S C 0.801 175.384 174.600 -0.028 0.000 1.333 183 S CA -0.177 57.966 58.200 -0.094 0.000 1.048 183 S CB 0.589 63.504 63.200 -0.475 0.000 0.900 183 S HN 0.550 nan 8.310 nan 0.000 0.505 184 K N 2.241 122.608 120.400 -0.055 0.000 2.296 184 K HA 0.076 4.400 4.320 0.008 0.000 0.200 184 K C 0.660 177.227 176.600 -0.055 0.000 1.048 184 K CA 0.703 56.963 56.287 -0.044 0.000 0.966 184 K CB 0.108 32.574 32.500 -0.057 0.000 0.754 184 K HN 0.430 nan 8.250 nan 0.000 0.466 185 K N 1.345 121.690 120.400 -0.092 0.000 2.203 185 K HA 0.277 4.601 4.320 0.008 0.000 0.251 185 K C -2.769 173.778 176.600 -0.089 0.000 0.944 185 K CA -2.554 53.686 56.287 -0.079 0.000 0.829 185 K CB 1.486 33.936 32.500 -0.084 0.000 1.125 185 K HN -0.329 nan 8.250 nan 0.000 0.430 186 P HA -0.091 nan 4.420 nan 0.000 0.267 186 P C -1.301 175.957 177.300 -0.071 0.000 1.200 186 P CA -0.357 62.717 63.100 -0.044 0.000 0.772 186 P CB 0.696 32.381 31.700 -0.025 0.000 0.855 187 V N 2.948 122.831 119.914 -0.053 0.000 2.378 187 V HA 0.150 4.274 4.120 0.008 0.000 0.288 187 V C 0.787 176.869 176.094 -0.021 0.000 1.016 187 V CA -0.385 61.873 62.300 -0.070 0.000 0.840 187 V CB 1.007 32.779 31.823 -0.085 0.000 0.994 187 V HN 0.451 nan 8.190 nan 0.000 0.431 188 E N 3.754 123.935 120.200 -0.032 0.000 2.002 188 E HA -0.120 4.235 4.350 0.008 0.000 0.205 188 E C 1.007 177.604 176.600 -0.004 0.000 1.020 188 E CA 1.863 58.253 56.400 -0.016 0.000 0.856 188 E CB -0.460 29.227 29.700 -0.021 0.000 0.788 188 E HN 0.696 nan 8.360 nan 0.000 0.477 189 T N 1.649 116.197 114.554 -0.010 0.000 2.753 189 T HA 0.266 4.621 4.350 0.008 0.000 0.297 189 T C -0.412 174.293 174.700 0.008 0.000 0.981 189 T CA -0.718 61.382 62.100 -0.001 0.000 0.956 189 T CB -0.000 68.864 68.868 -0.006 0.000 0.936 189 T HN -0.002 nan 8.240 nan 0.000 0.463 190 M N 7.015 126.628 119.600 0.022 0.000 2.242 190 M HA 0.346 4.831 4.480 0.008 0.000 0.344 190 M C -1.905 174.400 176.300 0.010 0.000 1.140 190 M CA -2.947 52.364 55.300 0.019 0.000 1.160 190 M CB 0.432 33.035 32.600 0.004 0.000 1.491 190 M HN 0.447 nan 8.290 nan 0.000 0.459 191 P HA 0.304 nan 4.420 nan 0.000 0.275 191 P C -0.704 176.665 177.300 0.116 0.000 1.228 191 P CA -0.308 62.816 63.100 0.039 0.000 0.786 191 P CB 0.734 32.474 31.700 0.066 0.000 0.927 192 L N 1.740 123.063 121.223 0.166 0.000 2.466 192 L HA 0.220 4.564 4.340 0.008 0.000 0.257 192 L C 1.022 178.099 176.870 0.345 0.000 1.189 192 L CA -0.978 54.005 54.840 0.239 0.000 0.813 192 L CB -0.188 42.027 42.059 0.261 0.000 1.118 192 L HN 0.361 nan 8.230 nan 0.000 0.471 193 Y N 3.119 123.526 120.300 0.178 0.000 2.865 193 Y HA -0.074 4.479 4.550 0.004 0.000 0.338 193 Y C 0.456 176.399 175.900 0.073 0.000 1.269 193 Y CA 0.443 58.590 58.100 0.078 0.000 1.585 193 Y CB -0.339 38.116 38.460 -0.008 0.000 1.224 193 Y HN 0.457 nan 8.280 nan 0.000 0.554 194 H N 3.814 122.527 119.070 -0.596 0.000 2.942 194 H HA 0.465 5.024 4.556 0.005 0.000 0.316 194 H C -1.883 172.976 175.328 -0.782 0.000 1.323 194 H CA -1.291 54.399 56.048 -0.597 0.000 1.144 194 H CB 0.680 30.135 29.762 -0.511 0.000 1.866 194 H HN 0.452 nan 8.280 nan 0.000 0.545 195 F N -0.078 119.773 119.950 -0.165 0.000 2.538 195 F HA 0.568 5.102 4.527 0.013 0.000 0.325 195 F C 0.211 175.956 175.800 -0.092 0.000 1.066 195 F CA -0.920 57.001 58.000 -0.131 0.000 0.946 195 F CB 1.925 40.962 39.000 0.061 0.000 1.199 195 F HN 0.266 nan 8.300 nan 0.000 0.473 196 I N 1.855 122.456 120.570 0.051 0.000 2.382 196 I HA 0.234 4.409 4.170 0.008 0.000 0.286 196 I C -0.563 175.402 176.117 -0.255 0.000 1.002 196 I CA -0.552 60.657 61.300 -0.150 0.000 1.135 196 I CB 1.602 39.459 38.000 -0.239 0.000 1.288 196 I HN 0.543 nan 8.210 nan 0.000 0.448 197 Q N 6.492 126.092 119.800 -0.334 0.000 2.274 197 Q HA 0.311 4.656 4.340 0.008 0.000 0.256 197 Q C -1.123 174.566 176.000 -0.519 0.000 0.927 197 Q CA -0.430 55.056 55.803 -0.528 0.000 0.939 197 Q CB 0.837 29.206 28.738 -0.615 0.000 1.201 197 Q HN 0.574 nan 8.270 nan 0.000 0.426 198 H N 3.384 122.300 119.070 -0.256 0.000 2.573 198 H HA 0.507 5.067 4.556 0.007 0.000 0.351 198 H C -0.698 174.556 175.328 -0.124 0.000 1.163 198 H CA -0.768 55.195 56.048 -0.140 0.000 1.205 198 H CB 1.766 31.475 29.762 -0.088 0.000 1.605 198 H HN 0.497 nan 8.280 nan 0.000 0.525 199 R N 2.473 123.021 120.500 0.081 0.000 2.518 199 R HA 0.303 4.648 4.340 0.008 0.000 0.296 199 R C -1.862 174.508 176.300 0.117 0.000 1.080 199 R CA -0.556 55.587 56.100 0.071 0.000 0.922 199 R CB 1.324 31.647 30.300 0.039 0.000 1.184 199 R HN 0.565 nan 8.270 nan 0.000 0.445 200 L N 5.519 126.810 121.223 0.114 0.000 2.333 200 L HA 0.650 4.995 4.340 0.008 0.000 0.280 200 L C -1.399 175.557 176.870 0.144 0.000 1.004 200 L CA -0.755 54.166 54.840 0.136 0.000 0.820 200 L CB 1.844 43.974 42.059 0.118 0.000 1.247 200 L HN 0.454 nan 8.230 nan 0.000 0.416 201 V N 4.441 124.451 119.914 0.160 0.000 2.962 201 V HA 0.497 4.622 4.120 0.008 0.000 0.313 201 V C -0.908 175.277 176.094 0.152 0.000 1.099 201 V CA -0.816 61.569 62.300 0.142 0.000 0.971 201 V CB 2.577 34.462 31.823 0.102 0.000 1.028 201 V HN 0.727 nan 8.190 nan 0.000 0.430 202 K N 2.480 122.964 120.400 0.139 0.000 2.312 202 K HA 0.365 4.690 4.320 0.008 0.000 0.287 202 K C 0.948 177.588 176.600 0.066 0.000 1.062 202 K CA 0.601 56.956 56.287 0.114 0.000 0.934 202 K CB 1.087 33.652 32.500 0.107 0.000 1.027 202 K HN 0.876 nan 8.250 nan 0.000 0.478 203 T N -0.964 113.622 114.554 0.052 0.000 3.060 203 T HA 0.136 4.491 4.350 0.008 0.000 0.249 203 T C 0.245 174.947 174.700 0.004 0.000 1.079 203 T CA -0.237 61.878 62.100 0.026 0.000 1.013 203 T CB -0.087 68.798 68.868 0.028 0.000 0.975 203 T HN 0.425 nan 8.240 nan 0.000 0.518 204 N N -0.027 118.669 118.700 -0.007 0.000 2.635 204 N HA 0.327 5.072 4.740 0.008 0.000 0.260 204 N C -1.198 174.283 175.510 -0.048 0.000 1.078 204 N CA -0.448 52.587 53.050 -0.025 0.000 1.012 204 N CB 1.728 40.199 38.487 -0.027 0.000 1.677 204 N HN -0.031 nan 8.380 nan 0.000 0.514 212 V N 1.433 121.202 119.914 -0.242 0.000 2.785 212 V HA 0.485 4.610 4.120 0.008 0.000 0.300 212 V C 0.052 176.038 176.094 -0.180 0.000 1.062 212 V CA -0.751 61.367 62.300 -0.304 0.000 1.029 212 V CB 1.842 33.254 31.823 -0.685 0.000 1.024 212 V HN 0.138 nan 8.190 nan 0.000 0.477 213 V N 4.182 124.037 119.914 -0.098 0.000 2.417 213 V HA 0.495 4.620 4.120 0.008 0.000 0.291 213 V C -0.307 175.803 176.094 0.026 0.000 1.024 213 V CA -0.182 62.098 62.300 -0.034 0.000 0.861 213 V CB 1.505 33.319 31.823 -0.015 0.000 0.985 213 V HN 1.032 nan 8.190 nan 0.000 0.436 214 Q N 4.343 124.184 119.800 0.068 0.000 2.306 214 Q HA 0.510 4.855 4.340 0.008 0.000 0.265 214 Q C -1.436 174.642 176.000 0.129 0.000 1.022 214 Q CA -0.649 55.233 55.803 0.133 0.000 0.853 214 Q CB 2.570 31.420 28.738 0.186 0.000 1.327 214 Q HN 0.921 nan 8.270 nan 0.000 0.449 215 H N 0.649 119.752 119.070 0.054 0.000 2.547 215 H HA 0.310 4.872 4.556 0.009 0.000 0.342 215 H C -1.485 173.870 175.328 0.046 0.000 1.048 215 H CA -0.451 55.615 56.048 0.031 0.000 1.204 215 H CB 1.322 31.094 29.762 0.017 0.000 1.493 215 H HN 0.558 nan 8.280 nan 0.000 0.511 216 E N 3.909 123.994 120.200 -0.191 0.000 2.212 216 E HA 0.347 4.702 4.350 0.008 0.000 0.268 216 E C -1.095 175.454 176.600 -0.085 0.000 0.902 216 E CA -0.888 55.503 56.400 -0.015 0.000 0.779 216 E CB 1.592 31.311 29.700 0.032 0.000 1.172 216 E HN 0.650 nan 8.360 nan 0.000 0.409 217 T N 1.749 116.351 114.554 0.080 0.000 2.823 217 T HA 0.686 5.041 4.350 0.008 0.000 0.279 217 T C -1.006 173.693 174.700 -0.002 0.000 0.998 217 T CA -0.616 61.517 62.100 0.055 0.000 0.994 217 T CB 1.452 70.383 68.868 0.105 0.000 0.960 217 T HN 0.499 nan 8.240 nan 0.000 0.448 218 A N 3.600 126.390 122.820 -0.050 0.000 2.414 218 A HA 0.716 5.040 4.320 0.008 0.000 0.286 218 A C -1.148 176.329 177.584 -0.177 0.000 1.073 218 A CA -0.681 51.247 52.037 -0.181 0.000 0.727 218 A CB 0.680 19.593 19.000 -0.144 0.000 1.215 218 A HN 0.658 nan 8.150 nan 0.000 0.430 219 I N 2.287 122.713 120.570 -0.239 0.000 2.439 219 I HA 0.504 4.679 4.170 0.008 0.000 0.285 219 I C 0.632 176.592 176.117 -0.261 0.000 1.021 219 I CA -0.593 60.587 61.300 -0.201 0.000 1.091 219 I CB 1.051 38.976 38.000 -0.126 0.000 1.242 219 I HN 0.748 nan 8.210 nan 0.000 0.439 220 A N 5.229 127.811 122.820 -0.397 0.000 2.401 220 A HA 0.842 5.167 4.320 0.008 0.000 0.259 220 A C 0.105 177.554 177.584 -0.225 0.000 1.103 220 A CA -0.031 51.735 52.037 -0.451 0.000 0.789 220 A CB 0.557 18.806 19.000 -1.252 0.000 1.035 220 A HN 1.042 nan 8.150 nan 0.000 0.491 221 A N 2.049 124.830 122.820 -0.064 0.000 2.605 221 A HA 0.612 4.937 4.320 0.008 0.000 0.294 221 A C -0.623 177.033 177.584 0.121 0.000 1.062 221 A CA -0.751 51.298 52.037 0.021 0.000 0.682 221 A CB 0.538 19.582 19.000 0.073 0.000 1.278 221 A HN 0.904 nan 8.150 nan 0.000 0.410 222 H N 0.491 119.690 119.070 0.214 0.000 2.597 222 H HA 0.347 4.906 4.556 0.006 0.000 0.370 222 H C 1.200 176.707 175.328 0.298 0.000 1.281 222 H CA 0.966 57.190 56.048 0.293 0.000 1.422 222 H CB 1.343 31.220 29.762 0.190 0.000 1.524 222 H HN 0.768 nan 8.280 nan 0.000 0.607 223 S N 0.037 116.048 115.700 0.517 0.000 2.558 223 S HA -0.072 4.403 4.470 0.008 0.000 0.287 223 S C 1.223 175.904 174.600 0.135 0.000 1.321 223 S CA 0.340 58.683 58.200 0.239 0.000 1.048 223 S CB 0.224 63.585 63.200 0.268 0.000 0.844 223 S HN 0.812 nan 8.310 nan 0.000 0.512 224 T N 2.256 116.828 114.554 0.030 0.000 3.105 224 T HA 0.346 4.701 4.350 0.008 0.000 0.253 224 T C 0.477 175.182 174.700 0.009 0.000 1.047 224 T CA -0.248 61.867 62.100 0.025 0.000 0.944 224 T CB -0.490 68.381 68.868 0.006 0.000 1.016 224 T HN 0.521 nan 8.240 nan 0.000 0.544 225 I N 2.338 122.911 120.570 0.004 0.000 2.371 225 I HA 0.334 4.509 4.170 0.008 0.000 0.290 225 I C 0.575 176.702 176.117 0.016 0.000 1.028 225 I CA -0.909 60.391 61.300 0.001 0.000 1.345 225 I CB 1.197 39.190 38.000 -0.011 0.000 1.407 225 I HN 0.127 nan 8.210 nan 0.000 0.501 226 K N 0.000 120.406 120.400 0.009 0.000 2.780 226 K HA 0.000 4.325 4.320 0.008 0.000 0.191 226 K CA 0.000 56.293 56.287 0.009 0.000 0.838 226 K CB 0.000 32.503 32.500 0.005 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543