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 1ppf_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGRRARPH AWPFMVSLQL RXGGHFcGAT LIAPNFVMSA AHcVANVAVR DATA SEQUENCE VVLGAHNLSR REPTRQVFAV QRIFEXNGYD PVNLLNDIVI LQLNGSATIN DATA SEQUENCE ANVQVAQLPA QGRRLGNGVQ cLAMGWGLLG RNRXGIASVL QELNVTVVTS DATA SEQUENCE LXcXXXXXXX XRRSNVcTLV RQAGVCFGDS GSPLVcNXXX XGLIHGIASF DATA SEQUENCE VRGGASGLYP DAFAPVAQFV NWIDSIIQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.110 176.117 -0.011 0.000 1.063 16 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 16 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 17 V N 4.653 124.558 119.914 -0.014 0.000 2.407 17 V HA 0.663 4.783 4.120 -0.000 0.000 0.278 17 V C 1.163 177.255 176.094 -0.003 0.000 1.037 17 V CA 0.792 63.089 62.300 -0.005 0.000 0.900 17 V CB 1.190 33.008 31.823 -0.008 0.000 0.983 17 V HN 1.145 nan 8.190 nan 0.000 0.459 18 G N 3.656 112.457 108.800 0.002 0.000 2.136 18 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.242 18 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.242 18 G C 0.440 175.340 174.900 -0.001 0.000 0.989 18 G CA 0.169 45.270 45.100 0.001 0.000 0.682 18 G HN 1.269 nan 8.290 nan 0.000 0.522 19 G N -0.537 108.261 108.800 -0.004 0.000 2.857 19 G HA2 0.898 4.858 3.960 -0.000 0.000 0.217 19 G HA3 0.898 4.858 3.960 -0.000 0.000 0.217 19 G C -0.015 174.885 174.900 0.000 0.000 1.357 19 G CA -0.149 44.947 45.100 -0.006 0.000 1.033 19 G HN 1.184 nan 8.290 nan 0.000 0.571 20 R N -1.299 119.203 120.500 0.002 0.000 2.739 20 R HA 0.488 4.828 4.340 -0.000 0.000 0.271 20 R C -0.647 175.664 176.300 0.019 0.000 1.010 20 R CA -0.993 55.115 56.100 0.014 0.000 0.897 20 R CB 1.274 31.587 30.300 0.022 0.000 1.236 20 R HN 0.668 nan 8.270 nan 0.000 0.466 21 R N 1.458 121.974 120.500 0.028 0.000 2.502 21 R HA 0.328 4.668 4.340 -0.000 0.000 0.292 21 R C -0.095 176.254 176.300 0.081 0.000 0.998 21 R CA 0.144 56.271 56.100 0.045 0.000 1.056 21 R CB 0.141 30.476 30.300 0.057 0.000 0.939 21 R HN 0.631 nan 8.270 nan 0.000 0.411 22 A N 3.955 126.844 122.820 0.115 0.000 2.366 22 A HA 0.186 4.506 4.320 -0.000 0.000 0.249 22 A C 0.179 177.831 177.584 0.112 0.000 1.084 22 A CA -0.573 51.563 52.037 0.165 0.000 0.794 22 A CB 0.397 19.530 19.000 0.223 0.000 1.034 22 A HN 0.711 nan 8.150 nan 0.000 0.491 23 R N 0.643 121.122 120.500 -0.036 0.000 2.539 23 R HA 0.224 4.564 4.340 -0.000 0.000 0.275 23 R C -2.566 173.472 176.300 -0.437 0.000 1.077 23 R CA -1.550 54.435 56.100 -0.192 0.000 1.097 23 R CB -0.177 30.009 30.300 -0.191 0.000 1.018 23 R HN 0.415 nan 8.270 nan 0.000 0.483 24 P HA -0.057 nan 4.420 nan 0.000 0.261 24 P C -0.663 176.201 177.300 -0.726 0.000 1.183 24 P CA 0.692 63.043 63.100 -1.249 0.000 0.761 24 P CB 0.193 31.403 31.700 -0.817 0.000 0.785 25 H N 1.254 120.159 119.070 -0.274 0.000 2.861 25 H HA -0.234 4.322 4.556 -0.000 0.000 0.289 25 H C 1.386 176.512 175.328 -0.335 0.000 1.176 25 H CA 0.724 56.658 56.048 -0.190 0.000 1.146 25 H CB -1.920 27.762 29.762 -0.132 0.000 1.330 25 H HN 0.561 nan 8.280 nan 0.000 0.379 26 A N -0.359 122.165 122.820 -0.493 0.000 1.940 26 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 26 A C 1.149 178.011 177.584 -1.204 0.000 1.176 26 A CA 1.523 53.007 52.037 -0.922 0.000 0.631 26 A CB -0.291 17.974 19.000 -1.224 0.000 0.814 26 A HN 0.458 nan 8.150 nan 0.000 0.446 27 W N -0.731 120.413 121.300 -0.260 0.000 1.950 27 W HA 0.376 5.036 4.660 -0.000 0.000 0.289 27 W C -2.278 173.705 176.519 -0.894 0.000 0.883 27 W CA -1.758 55.187 57.345 -0.666 0.000 2.031 27 W CB 0.734 29.843 29.460 -0.585 0.000 2.266 27 W HN 0.156 nan 8.180 nan 0.000 0.400 28 P HA -0.050 nan 4.420 nan 0.000 0.256 28 P C 0.456 177.687 177.300 -0.113 0.000 1.335 28 P CA 0.431 63.434 63.100 -0.163 0.000 0.808 28 P CB -0.519 31.155 31.700 -0.043 0.000 1.305 29 F N -3.569 116.497 119.950 0.192 0.000 2.678 29 F HA 0.480 5.007 4.527 -0.000 0.000 0.305 29 F C 0.644 176.549 175.800 0.175 0.000 1.090 29 F CA -1.402 56.694 58.000 0.160 0.000 1.272 29 F CB -0.729 38.350 39.000 0.131 0.000 1.060 29 F HN -0.256 nan 8.300 nan 0.000 0.576 30 M N 2.465 122.041 119.600 -0.040 0.000 2.185 30 M HA 0.527 5.007 4.480 -0.000 0.000 0.357 30 M C -1.049 175.421 176.300 0.284 0.000 1.260 30 M CA -1.026 54.358 55.300 0.141 0.000 1.124 30 M CB 0.968 33.551 32.600 -0.029 0.000 1.600 30 M HN -0.033 nan 8.290 nan 0.000 0.467 31 V N 3.526 123.645 119.914 0.343 0.000 2.769 31 V HA 0.652 4.772 4.120 -0.000 0.000 0.312 31 V C -0.543 175.822 176.094 0.451 0.000 1.061 31 V CA -0.848 61.657 62.300 0.341 0.000 0.931 31 V CB 2.139 34.104 31.823 0.236 0.000 1.010 31 V HN 0.865 nan 8.190 nan 0.000 0.433 32 S N 3.957 119.849 115.700 0.321 0.000 2.451 32 S HA 0.715 5.185 4.470 -0.000 0.000 0.301 32 S C -0.870 173.753 174.600 0.038 0.000 1.116 32 S CA -0.557 57.767 58.200 0.207 0.000 1.093 32 S CB 0.487 63.589 63.200 -0.163 0.000 1.017 32 S HN 0.538 nan 8.310 nan 0.000 0.482 33 L N 4.569 125.691 121.223 -0.168 0.000 2.309 33 L HA 0.568 4.908 4.340 -0.000 0.000 0.282 33 L C 0.042 176.787 176.870 -0.207 0.000 1.036 33 L CA -0.479 54.201 54.840 -0.266 0.000 0.806 33 L CB 1.519 43.218 42.059 -0.599 0.000 1.220 33 L HN 0.644 nan 8.230 nan 0.000 0.429 34 Q N 3.459 123.340 119.800 0.134 0.000 2.359 34 Q HA 0.606 4.946 4.340 -0.000 0.000 0.274 34 Q C -1.141 175.035 176.000 0.293 0.000 1.074 34 Q CA -0.688 55.263 55.803 0.248 0.000 0.810 34 Q CB 3.388 32.184 28.738 0.097 0.000 1.342 34 Q HN 0.521 nan 8.270 nan 0.000 0.427 35 L N 0.319 121.682 121.223 0.234 0.000 2.491 35 L HA 0.583 4.922 4.340 -0.000 0.000 0.264 35 L C 0.612 177.492 176.870 0.018 0.000 1.053 35 L CA -0.979 53.874 54.840 0.022 0.000 0.858 35 L CB 0.849 42.789 42.059 -0.199 0.000 1.519 35 L HN 0.517 nan 8.230 nan 0.000 0.508 39 G N -0.070 108.766 108.800 0.060 0.000 2.582 39 G HA2 0.144 4.103 3.960 -0.000 0.000 0.222 39 G HA3 0.144 4.103 3.960 -0.000 0.000 0.222 39 G C -0.184 174.813 174.900 0.162 0.000 1.311 39 G CA 0.121 45.270 45.100 0.083 0.000 0.915 39 G HN 1.488 nan 8.290 nan 0.000 0.528 40 H N 0.195 119.283 119.070 0.031 0.000 3.173 40 H HA 0.270 4.826 4.556 -0.000 0.000 0.311 40 H C 1.362 176.806 175.328 0.195 0.000 0.972 40 H CA 2.255 58.326 56.048 0.038 0.000 1.384 40 H CB 0.018 29.740 29.762 -0.066 0.000 1.349 40 H HN 1.103 nan 8.280 nan 0.000 0.582 41 F N 0.923 120.583 119.950 -0.483 0.000 2.856 41 F HA 0.409 4.936 4.527 -0.000 0.000 0.338 41 F C -0.358 175.208 175.800 -0.390 0.000 1.005 41 F CA -0.685 57.135 58.000 -0.300 0.000 1.155 41 F CB 0.015 38.948 39.000 -0.111 0.000 1.010 41 F HN 0.452 nan 8.300 nan 0.000 0.587 42 c N 0.603 118.414 118.600 -1.315 0.000 3.318 42 c HA 0.800 5.370 4.570 -0.000 0.000 0.322 42 c C 0.674 174.465 174.090 -0.498 0.000 1.398 42 c CA -0.501 55.387 56.329 -0.735 0.000 1.339 42 c CB 1.198 43.287 42.510 -0.701 0.000 1.668 42 c HN 0.696 nan 8.230 nan 0.000 0.462 43 G N 0.169 108.945 108.800 -0.040 0.000 2.531 43 G HA2 0.872 4.832 3.960 -0.000 0.000 0.313 43 G HA3 0.872 4.832 3.960 -0.000 0.000 0.313 43 G C -0.811 174.119 174.900 0.049 0.000 1.238 43 G CA 0.318 45.525 45.100 0.178 0.000 0.994 43 G HN 1.586 nan 8.290 nan 0.000 0.493 44 A N -1.333 121.564 122.820 0.128 0.000 2.586 44 A HA 0.771 5.091 4.320 -0.000 0.000 0.291 44 A C -0.691 177.000 177.584 0.178 0.000 1.062 44 A CA -0.526 51.576 52.037 0.108 0.000 0.666 44 A CB 1.193 20.243 19.000 0.083 0.000 1.281 44 A HN 0.907 nan 8.150 nan 0.000 0.421 45 T N 1.143 115.797 114.554 0.167 0.000 2.824 45 T HA 0.500 4.850 4.350 -0.000 0.000 0.282 45 T C -0.769 174.045 174.700 0.190 0.000 0.993 45 T CA -0.345 61.889 62.100 0.223 0.000 0.967 45 T CB 1.209 70.165 68.868 0.146 0.000 0.960 45 T HN 0.747 nan 8.240 nan 0.000 0.441 46 L N 5.232 126.598 121.223 0.240 0.000 2.485 46 L HA 0.358 4.698 4.340 -0.000 0.000 0.279 46 L C 0.849 177.798 176.870 0.133 0.000 1.124 46 L CA 0.148 55.094 54.840 0.177 0.000 0.888 46 L CB -0.377 41.797 42.059 0.190 0.000 1.217 46 L HN 0.743 nan 8.230 nan 0.000 0.464 47 I N 1.949 122.573 120.570 0.089 0.000 4.057 47 I HA 0.649 4.819 4.170 -0.000 0.000 0.334 47 I C 0.547 176.688 176.117 0.041 0.000 1.308 47 I CA 0.083 61.403 61.300 0.033 0.000 1.125 47 I CB 0.046 38.038 38.000 -0.014 0.000 1.034 47 I HN 0.556 nan 8.210 nan 0.000 0.401 48 A N 0.897 123.775 122.820 0.097 0.000 2.581 48 A HA 0.629 4.949 4.320 -0.000 0.000 0.290 48 A C -2.398 175.233 177.584 0.079 0.000 1.119 48 A CA -0.881 51.219 52.037 0.106 0.000 0.670 48 A CB 0.265 19.384 19.000 0.199 0.000 1.280 48 A HN -0.133 nan 8.150 nan 0.000 0.425 49 P HA -0.114 nan 4.420 nan 0.000 0.218 49 P C 0.492 177.686 177.300 -0.177 0.000 1.148 49 P CA 1.877 64.946 63.100 -0.051 0.000 0.822 49 P CB 0.083 31.756 31.700 -0.045 0.000 0.784 50 N N -1.844 116.728 118.700 -0.214 0.000 2.282 50 N HA 0.116 4.855 4.740 -0.000 0.000 0.240 50 N C -0.762 174.432 175.510 -0.528 0.000 1.182 50 N CA -0.221 52.554 53.050 -0.458 0.000 0.874 50 N CB -0.207 37.947 38.487 -0.555 0.000 1.126 50 N HN 0.089 nan 8.380 nan 0.000 0.516 51 F N 0.474 120.365 119.950 -0.098 0.000 2.561 51 F HA 0.476 5.003 4.527 -0.000 0.000 0.313 51 F C -0.010 175.773 175.800 -0.029 0.000 1.126 51 F CA -1.281 56.686 58.000 -0.055 0.000 0.918 51 F CB 2.115 41.071 39.000 -0.073 0.000 1.199 51 F HN -0.117 nan 8.300 nan 0.000 0.444 52 V N 1.485 121.517 119.914 0.196 0.000 2.919 52 V HA 0.743 4.862 4.120 -0.000 0.000 0.316 52 V C -0.831 175.341 176.094 0.131 0.000 1.077 52 V CA -0.864 61.521 62.300 0.142 0.000 0.977 52 V CB 2.054 33.948 31.823 0.118 0.000 1.039 52 V HN 0.896 nan 8.190 nan 0.000 0.441 53 M N 3.166 122.826 119.600 0.099 0.000 2.456 53 M HA 0.763 5.242 4.480 -0.000 0.000 0.324 53 M C -0.394 175.943 176.300 0.063 0.000 1.124 53 M CA 0.065 55.413 55.300 0.081 0.000 0.959 53 M CB 1.912 34.548 32.600 0.060 0.000 1.692 53 M HN 1.083 nan 8.290 nan 0.000 0.444 54 S N 2.132 117.854 115.700 0.037 0.000 2.880 54 S HA 0.887 5.357 4.470 -0.000 0.000 0.308 54 S C -1.544 173.009 174.600 -0.078 0.000 1.195 54 S CA -0.475 57.713 58.200 -0.020 0.000 0.866 54 S CB 1.519 64.689 63.200 -0.049 0.000 1.254 54 S HN 0.884 nan 8.310 nan 0.000 0.571 55 A N 0.754 123.467 122.820 -0.178 0.000 2.331 55 A HA 0.716 5.035 4.320 -0.000 0.000 0.283 55 A C 1.199 178.534 177.584 -0.414 0.000 1.142 55 A CA 0.221 52.067 52.037 -0.318 0.000 0.812 55 A CB 0.318 19.017 19.000 -0.503 0.000 1.074 55 A HN 1.281 nan 8.150 nan 0.000 0.497 56 A N 1.601 124.154 122.820 -0.445 0.000 1.917 56 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 56 A C 1.826 179.077 177.584 -0.556 0.000 1.182 56 A CA 1.973 53.693 52.037 -0.527 0.000 0.633 56 A CB -1.098 17.459 19.000 -0.739 0.000 0.819 56 A HN 1.100 nan 8.150 nan 0.000 0.448 57 H N -1.833 116.910 119.070 -0.544 0.000 2.521 57 H HA -0.076 4.480 4.556 -0.000 0.000 0.286 57 H C 1.948 177.264 175.328 -0.019 0.000 1.034 57 H CA 1.302 57.206 56.048 -0.240 0.000 1.278 57 H CB -0.839 28.889 29.762 -0.056 0.000 1.386 57 H HN 0.442 nan 8.280 nan 0.000 0.567 58 c N 1.467 119.860 118.600 -0.345 0.000 2.422 58 c HA -0.063 4.507 4.570 -0.000 0.000 0.279 58 c C 2.849 177.050 174.090 0.186 0.000 1.305 58 c CA 1.004 57.346 56.329 0.023 0.000 1.757 58 c CB -0.701 41.761 42.510 -0.079 0.000 1.962 58 c HN 0.708 nan 8.230 nan 0.000 0.499 59 V N -1.664 118.288 119.914 0.064 0.000 3.660 59 V HA 0.469 4.588 4.120 -0.000 0.000 0.276 59 V C 0.996 177.125 176.094 0.058 0.000 1.317 59 V CA 0.338 62.691 62.300 0.087 0.000 1.097 59 V CB -1.119 30.744 31.823 0.067 0.000 0.863 59 V HN 0.315 nan 8.190 nan 0.000 0.438 60 A N 1.429 124.289 122.820 0.066 0.000 2.425 60 A HA 0.500 4.819 4.320 -0.000 0.000 0.249 60 A C 0.997 178.626 177.584 0.075 0.000 1.084 60 A CA 0.327 52.423 52.037 0.099 0.000 0.781 60 A CB -0.314 18.805 19.000 0.197 0.000 1.019 60 A HN 0.651 nan 8.150 nan 0.000 0.490 61 N N -1.486 117.245 118.700 0.053 0.000 2.713 61 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 61 N C 0.157 175.661 175.510 -0.011 0.000 1.117 61 N CA 1.460 54.524 53.050 0.024 0.000 0.770 61 N CB -2.196 36.310 38.487 0.031 0.000 1.137 61 N HN 1.287 nan 8.380 nan 0.000 0.566 62 V N -5.921 113.977 119.914 -0.027 0.000 3.707 62 V HA 0.933 5.053 4.120 -0.000 0.000 0.293 62 V C 1.403 177.464 176.094 -0.056 0.000 1.307 62 V CA 0.288 62.537 62.300 -0.085 0.000 0.971 62 V CB 1.165 32.873 31.823 -0.190 0.000 1.263 62 V HN 0.735 nan 8.190 nan 0.000 0.473 63 A N -1.563 121.258 122.820 0.001 0.000 3.526 63 A HA -0.117 4.203 4.320 -0.000 0.000 0.254 63 A C 0.442 178.038 177.584 0.021 0.000 1.109 63 A CA 0.714 52.749 52.037 -0.004 0.000 1.395 63 A CB -2.458 16.522 19.000 -0.035 0.000 1.057 63 A HN 1.650 nan 8.150 nan 0.000 0.901 64 V N 2.392 122.338 119.914 0.054 0.000 2.488 64 V HA 0.382 4.502 4.120 -0.000 0.000 0.277 64 V C 0.960 177.123 176.094 0.115 0.000 1.046 64 V CA 0.033 62.409 62.300 0.127 0.000 0.986 64 V CB 1.018 32.955 31.823 0.190 0.000 0.989 64 V HN 0.476 nan 8.190 nan 0.000 0.475 65 R N 3.402 123.970 120.500 0.113 0.000 2.428 65 R HA 0.617 4.957 4.340 -0.000 0.000 0.294 65 R C -1.125 175.234 176.300 0.098 0.000 1.000 65 R CA -0.658 55.492 56.100 0.084 0.000 0.960 65 R CB 1.932 32.259 30.300 0.045 0.000 1.076 65 R HN 0.495 nan 8.270 nan 0.000 0.475 66 V N 4.258 124.241 119.914 0.115 0.000 2.328 66 V HA 0.210 4.330 4.120 -0.000 0.000 0.278 66 V C -0.168 176.012 176.094 0.143 0.000 1.021 66 V CA -0.678 61.705 62.300 0.138 0.000 0.838 66 V CB 1.560 33.495 31.823 0.186 0.000 0.999 66 V HN 0.455 nan 8.190 nan 0.000 0.447 67 V N 7.151 127.128 119.914 0.104 0.000 2.394 67 V HA 0.483 4.603 4.120 -0.000 0.000 0.282 67 V C 0.040 176.223 176.094 0.148 0.000 1.031 67 V CA -0.386 61.965 62.300 0.085 0.000 0.881 67 V CB 1.374 33.202 31.823 0.008 0.000 0.982 67 V HN 0.616 nan 8.190 nan 0.000 0.451 68 L N 3.388 124.714 121.223 0.172 0.000 2.334 68 L HA 0.801 5.141 4.340 -0.000 0.000 0.270 68 L C 1.310 178.285 176.870 0.175 0.000 1.018 68 L CA -0.136 54.826 54.840 0.204 0.000 0.811 68 L CB 1.501 43.702 42.059 0.237 0.000 1.271 68 L HN 0.830 nan 8.230 nan 0.000 0.443 69 G N 0.751 109.670 108.800 0.199 0.000 2.179 69 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.260 69 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.260 69 G C 0.315 175.392 174.900 0.295 0.000 0.977 69 G CA 0.108 45.316 45.100 0.179 0.000 0.641 69 G HN 0.940 nan 8.290 nan 0.000 0.533 70 A N -0.871 122.138 122.820 0.314 0.000 2.332 70 A HA 0.740 5.060 4.320 -0.000 0.000 0.258 70 A C 0.643 178.517 177.584 0.482 0.000 1.087 70 A CA 1.325 53.551 52.037 0.316 0.000 0.802 70 A CB 0.717 19.753 19.000 0.060 0.000 1.042 70 A HN 1.185 nan 8.150 nan 0.000 0.489 71 H N 0.148 119.385 119.070 0.277 0.000 1.955 71 H HA 0.200 4.756 4.556 -0.000 0.000 0.196 71 H C -0.131 175.376 175.328 0.299 0.000 0.891 71 H CA 0.621 56.777 56.048 0.181 0.000 1.001 71 H CB 0.419 30.024 29.762 -0.263 0.000 1.195 71 H HN 0.583 nan 8.280 nan 0.000 0.384 72 N N 1.351 120.056 118.700 0.009 0.000 2.479 72 N HA 0.125 4.865 4.740 -0.000 0.000 0.261 72 N C 0.325 175.788 175.510 -0.077 0.000 0.979 72 N CA -0.174 52.846 53.050 -0.050 0.000 0.930 72 N CB 1.087 39.569 38.487 -0.009 0.000 1.172 72 N HN 0.432 nan 8.380 nan 0.000 0.499 73 L N 1.808 122.915 121.223 -0.192 0.000 2.362 73 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 73 L C 1.886 178.668 176.870 -0.146 0.000 1.134 73 L CA 0.875 55.540 54.840 -0.293 0.000 0.807 73 L CB -0.202 41.564 42.059 -0.489 0.000 0.927 73 L HN 0.576 nan 8.230 nan 0.000 0.447 74 S N -1.366 114.283 115.700 -0.086 0.000 2.524 74 S HA 0.042 4.512 4.470 -0.000 0.000 0.216 74 S C 1.010 175.595 174.600 -0.025 0.000 0.987 74 S CA -0.338 57.834 58.200 -0.045 0.000 0.909 74 S CB 0.264 63.450 63.200 -0.024 0.000 0.781 74 S HN 0.240 nan 8.310 nan 0.000 0.521 75 R N 0.854 121.344 120.500 -0.018 0.000 2.782 75 R HA 0.581 4.921 4.340 -0.000 0.000 0.258 75 R C -0.656 175.646 176.300 0.004 0.000 1.055 75 R CA -0.812 55.291 56.100 0.005 0.000 1.065 75 R CB 0.839 31.156 30.300 0.029 0.000 1.172 75 R HN 0.117 nan 8.270 nan 0.000 0.510 76 R N 1.255 121.762 120.500 0.012 0.000 2.204 76 R HA 0.163 4.503 4.340 -0.000 0.000 0.341 76 R C -0.859 175.455 176.300 0.023 0.000 1.035 76 R CA -0.048 56.057 56.100 0.008 0.000 0.887 76 R CB 0.740 31.042 30.300 0.004 0.000 1.114 76 R HN 0.530 nan 8.270 nan 0.000 0.473 77 E N 4.456 124.672 120.200 0.027 0.000 2.145 77 E HA 0.167 4.517 4.350 -0.000 0.000 0.270 77 E C -1.776 174.841 176.600 0.028 0.000 0.906 77 E CA -2.015 54.416 56.400 0.053 0.000 0.761 77 E CB 1.985 31.747 29.700 0.102 0.000 1.116 77 E HN 0.376 nan 8.360 nan 0.000 0.408 78 P HA -0.122 nan 4.420 nan 0.000 0.220 78 P C 1.039 178.326 177.300 -0.020 0.000 1.148 78 P CA 0.986 64.083 63.100 -0.005 0.000 0.803 78 P CB 0.276 31.972 31.700 -0.007 0.000 0.782 79 T N -0.644 113.895 114.554 -0.026 0.000 2.849 79 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 79 T C 0.946 175.630 174.700 -0.027 0.000 1.066 79 T CA 0.876 62.932 62.100 -0.073 0.000 1.130 79 T CB -0.386 68.404 68.868 -0.130 0.000 0.864 79 T HN 0.197 nan 8.240 nan 0.000 0.481 80 R N 1.641 122.143 120.500 0.004 0.000 2.539 80 R HA 0.371 4.711 4.340 -0.000 0.000 0.275 80 R C -0.098 176.192 176.300 -0.017 0.000 1.077 80 R CA 0.092 56.201 56.100 0.016 0.000 1.097 80 R CB 0.491 30.796 30.300 0.009 0.000 1.018 80 R HN 0.417 nan 8.270 nan 0.000 0.483 81 Q N 1.146 120.945 119.800 -0.002 0.000 2.340 81 Q HA 0.435 4.775 4.340 -0.000 0.000 0.268 81 Q C -1.272 174.638 176.000 -0.149 0.000 1.031 81 Q CA -0.798 54.959 55.803 -0.077 0.000 0.804 81 Q CB 2.877 31.661 28.738 0.076 0.000 1.286 81 Q HN 0.273 nan 8.270 nan 0.000 0.448 82 V N 3.123 122.792 119.914 -0.408 0.000 2.483 82 V HA 0.565 4.685 4.120 -0.000 0.000 0.297 82 V C -0.930 174.786 176.094 -0.630 0.000 1.027 82 V CA -0.619 61.479 62.300 -0.336 0.000 0.855 82 V CB 0.561 32.278 31.823 -0.177 0.000 0.995 82 V HN 0.603 nan 8.190 nan 0.000 0.424 83 F N 1.814 121.772 119.950 0.013 0.000 2.618 83 F HA 0.916 5.443 4.527 -0.000 0.000 0.332 83 F C 0.522 176.329 175.800 0.012 0.000 1.061 83 F CA -0.657 57.347 58.000 0.007 0.000 0.974 83 F CB 1.893 40.894 39.000 0.002 0.000 1.310 83 F HN 0.594 nan 8.300 nan 0.000 0.491 84 A N 0.199 123.143 122.820 0.206 0.000 2.346 84 A HA 0.839 5.159 4.320 -0.000 0.000 0.313 84 A C -1.494 176.161 177.584 0.119 0.000 1.140 84 A CA -0.740 51.371 52.037 0.123 0.000 0.826 84 A CB 1.241 20.284 19.000 0.072 0.000 1.332 84 A HN 0.458 nan 8.150 nan 0.000 0.457 85 V N 0.911 120.874 119.914 0.082 0.000 2.427 85 V HA 0.249 4.369 4.120 -0.000 0.000 0.286 85 V C 1.012 177.124 176.094 0.030 0.000 1.034 85 V CA 0.049 62.385 62.300 0.060 0.000 0.893 85 V CB 1.097 32.958 31.823 0.064 0.000 0.982 85 V HN 1.125 nan 8.190 nan 0.000 0.452 86 Q N 4.000 123.805 119.800 0.008 0.000 2.226 86 Q HA 0.231 4.571 4.340 -0.000 0.000 0.199 86 Q C 0.952 176.931 176.000 -0.035 0.000 0.945 86 Q CA 0.771 56.567 55.803 -0.012 0.000 0.861 86 Q CB 0.545 29.265 28.738 -0.030 0.000 0.953 86 Q HN 0.731 nan 8.270 nan 0.000 0.490 87 R N -0.329 120.140 120.500 -0.051 0.000 2.692 87 R HA 0.463 4.803 4.340 -0.000 0.000 0.269 87 R C -1.685 174.525 176.300 -0.150 0.000 1.030 87 R CA -0.648 55.364 56.100 -0.146 0.000 0.882 87 R CB 1.150 31.300 30.300 -0.250 0.000 1.250 87 R HN 0.238 nan 8.270 nan 0.000 0.465 88 I N -1.089 119.347 120.570 -0.223 0.000 2.785 88 I HA 0.634 4.804 4.170 -0.000 0.000 0.302 88 I C -1.419 174.559 176.117 -0.232 0.000 1.069 88 I CA -0.987 60.259 61.300 -0.089 0.000 1.045 88 I CB 2.147 40.161 38.000 0.023 0.000 1.236 88 I HN 0.381 nan 8.210 nan 0.000 0.429 89 F N 2.753 122.803 119.950 0.166 0.000 2.493 89 F HA 0.569 5.096 4.527 -0.000 0.000 0.329 89 F C 0.210 176.248 175.800 0.397 0.000 1.126 89 F CA -0.437 57.715 58.000 0.254 0.000 0.937 89 F CB 1.781 40.885 39.000 0.173 0.000 1.146 89 F HN 0.594 nan 8.300 nan 0.000 0.442 93 G N 2.509 111.262 108.800 -0.078 0.000 2.370 93 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.293 93 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.293 93 G C -0.244 174.671 174.900 0.025 0.000 0.992 93 G CA 0.416 45.508 45.100 -0.014 0.000 1.247 93 G HN 0.646 nan 8.290 nan 0.000 0.505 94 Y N 1.099 121.347 120.300 -0.086 0.000 2.805 94 Y HA 0.338 4.888 4.550 -0.000 0.000 0.331 94 Y C 0.315 176.207 175.900 -0.014 0.000 1.241 94 Y CA -0.205 57.866 58.100 -0.048 0.000 1.546 94 Y CB 0.860 39.300 38.460 -0.033 0.000 1.248 94 Y HN 0.342 nan 8.280 nan 0.000 0.559 95 D N 9.233 129.370 120.400 -0.439 0.000 2.453 95 D HA 0.267 4.907 4.640 -0.000 0.000 0.238 95 D C -2.136 173.757 176.300 -0.679 0.000 1.088 95 D CA -2.427 51.280 54.000 -0.488 0.000 0.854 95 D CB 1.752 42.443 40.800 -0.181 0.000 1.076 95 D HN 0.347 nan 8.370 nan 0.000 0.533 96 P HA -0.085 nan 4.420 nan 0.000 0.226 96 P C 1.382 178.554 177.300 -0.214 0.000 1.153 96 P CA 0.259 63.080 63.100 -0.465 0.000 0.777 96 P CB 0.743 32.253 31.700 -0.317 0.000 0.794 97 V N 0.860 120.654 119.914 -0.201 0.000 2.346 97 V HA -0.080 4.040 4.120 -0.000 0.000 0.244 97 V C 2.133 178.144 176.094 -0.138 0.000 1.037 97 V CA 1.735 63.951 62.300 -0.141 0.000 1.029 97 V CB -0.913 30.839 31.823 -0.117 0.000 0.663 97 V HN 0.163 nan 8.190 nan 0.000 0.454 98 N N -0.415 118.208 118.700 -0.129 0.000 2.325 98 N HA 0.211 4.951 4.740 -0.000 0.000 0.182 98 N C 0.460 175.919 175.510 -0.085 0.000 1.088 98 N CA 0.085 53.075 53.050 -0.101 0.000 0.879 98 N CB 0.800 39.254 38.487 -0.054 0.000 0.983 98 N HN 0.299 nan 8.380 nan 0.000 0.471 99 L N 1.114 122.298 121.223 -0.066 0.000 3.533 99 L HA -0.199 4.141 4.340 -0.000 0.000 0.477 99 L C -0.788 176.209 176.870 0.212 0.000 1.306 99 L CA 0.275 55.161 54.840 0.078 0.000 0.850 99 L CB -1.674 40.300 42.059 -0.142 0.000 1.654 99 L HN 0.167 nan 8.230 nan 0.000 0.863 100 L N -0.073 121.249 121.223 0.166 0.000 2.322 100 L HA 0.512 4.852 4.340 -0.000 0.000 0.269 100 L C 0.904 177.917 176.870 0.239 0.000 1.012 100 L CA -0.909 54.043 54.840 0.186 0.000 0.815 100 L CB 1.531 43.649 42.059 0.097 0.000 1.295 100 L HN 0.255 nan 8.230 nan 0.000 0.438 101 N N 1.237 120.072 118.700 0.224 0.000 2.699 101 N HA -0.222 4.518 4.740 -0.000 0.000 0.256 101 N C -0.440 175.048 175.510 -0.036 0.000 0.993 101 N CA 0.696 53.778 53.050 0.053 0.000 0.759 101 N CB -1.180 37.328 38.487 0.036 0.000 0.906 101 N HN 0.552 nan 8.380 nan 0.000 0.541 102 D N 0.745 121.160 120.400 0.025 0.000 2.896 102 D HA 0.309 4.949 4.640 -0.000 0.000 0.240 102 D C -0.054 176.128 176.300 -0.196 0.000 1.193 102 D CA -0.174 53.811 54.000 -0.024 0.000 0.983 102 D CB -0.262 40.646 40.800 0.180 0.000 1.074 102 D HN 0.569 nan 8.370 nan 0.000 0.496 103 I N 0.688 121.060 120.570 -0.329 0.000 2.647 103 I HA 0.535 4.705 4.170 -0.000 0.000 0.295 103 I C -1.282 174.749 176.117 -0.143 0.000 1.078 103 I CA -0.844 60.293 61.300 -0.271 0.000 1.048 103 I CB 1.917 39.665 38.000 -0.420 0.000 1.239 103 I HN -0.066 nan 8.210 nan 0.000 0.421 104 V N 5.147 125.070 119.914 0.014 0.000 3.078 104 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 104 V C -1.097 175.141 176.094 0.239 0.000 1.138 104 V CA -0.709 61.694 62.300 0.171 0.000 1.007 104 V CB 2.031 33.906 31.823 0.086 0.000 1.045 104 V HN 0.527 nan 8.190 nan 0.000 0.432 105 I N 3.196 123.967 120.570 0.335 0.000 2.465 105 I HA 0.548 4.718 4.170 -0.000 0.000 0.291 105 I C -0.649 175.669 176.117 0.336 0.000 1.014 105 I CA -0.535 60.908 61.300 0.238 0.000 1.093 105 I CB 1.771 39.788 38.000 0.028 0.000 1.267 105 I HN 0.595 nan 8.210 nan 0.000 0.431 106 L N 5.333 126.720 121.223 0.273 0.000 2.313 106 L HA 0.457 4.797 4.340 -0.000 0.000 0.283 106 L C 0.173 177.209 176.870 0.276 0.000 1.013 106 L CA -0.564 54.418 54.840 0.236 0.000 0.816 106 L CB 1.626 43.770 42.059 0.142 0.000 1.236 106 L HN 0.549 nan 8.230 nan 0.000 0.419 107 Q N 3.430 123.385 119.800 0.258 0.000 2.295 107 Q HA 0.411 4.751 4.340 -0.000 0.000 0.259 107 Q C -0.891 175.042 176.000 -0.112 0.000 0.976 107 Q CA -0.449 55.355 55.803 0.001 0.000 0.923 107 Q CB 0.982 29.757 28.738 0.062 0.000 1.185 107 Q HN 0.559 nan 8.270 nan 0.000 0.410 108 L N 3.379 124.452 121.223 -0.250 0.000 2.436 108 L HA 0.128 4.468 4.340 -0.000 0.000 0.265 108 L C 1.305 178.087 176.870 -0.146 0.000 1.168 108 L CA -0.557 54.175 54.840 -0.180 0.000 0.815 108 L CB 0.444 42.260 42.059 -0.404 0.000 1.109 108 L HN 0.796 nan 8.230 nan 0.000 0.462 109 N N 0.790 119.499 118.700 0.015 0.000 2.485 109 N HA 0.054 4.794 4.740 -0.000 0.000 0.199 109 N C 0.138 175.684 175.510 0.061 0.000 1.236 109 N CA 0.218 53.289 53.050 0.035 0.000 0.852 109 N CB 0.406 38.947 38.487 0.091 0.000 1.018 109 N HN 0.719 nan 8.380 nan 0.000 0.457 110 G N -1.551 107.238 108.800 -0.019 0.000 2.731 110 G HA2 0.491 4.451 3.960 -0.000 0.000 0.309 110 G HA3 0.491 4.451 3.960 -0.000 0.000 0.309 110 G C -1.908 172.810 174.900 -0.303 0.000 1.273 110 G CA -0.544 44.557 45.100 0.003 0.000 0.798 110 G HN 0.146 nan 8.290 nan 0.000 0.509 111 S N -0.974 114.588 115.700 -0.230 0.000 2.571 111 S HA 0.679 5.149 4.470 -0.000 0.000 0.284 111 S C 0.288 174.762 174.600 -0.210 0.000 1.128 111 S CA 0.310 58.313 58.200 -0.328 0.000 0.970 111 S CB 0.915 64.022 63.200 -0.155 0.000 1.039 111 S HN 1.667 nan 8.310 nan 0.000 0.485 112 A N 3.354 125.989 122.820 -0.309 0.000 2.507 112 A HA 0.437 4.756 4.320 -0.000 0.000 0.235 112 A C 0.474 178.109 177.584 0.084 0.000 1.070 112 A CA 0.285 52.334 52.037 0.021 0.000 0.768 112 A CB -0.198 18.808 19.000 0.009 0.000 1.011 112 A HN 0.755 nan 8.150 nan 0.000 0.502 113 T N 2.185 116.824 114.554 0.141 0.000 2.743 113 T HA 0.397 4.747 4.350 -0.000 0.000 0.293 113 T C 0.056 174.794 174.700 0.062 0.000 0.945 113 T CA 0.192 62.341 62.100 0.080 0.000 1.030 113 T CB -0.035 68.877 68.868 0.074 0.000 0.912 113 T HN 0.376 nan 8.240 nan 0.000 0.483 114 I N 6.276 126.871 120.570 0.043 0.000 2.396 114 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 114 I C 0.949 177.082 176.117 0.025 0.000 1.056 114 I CA 0.366 61.689 61.300 0.038 0.000 1.365 114 I CB 0.040 38.061 38.000 0.036 0.000 1.407 114 I HN 0.729 nan 8.210 nan 0.000 0.509 115 N N 4.642 123.354 118.700 0.020 0.000 3.506 115 N HA 0.457 5.196 4.740 -0.000 0.000 0.331 115 N C 0.524 176.028 175.510 -0.010 0.000 1.631 115 N CA -0.536 52.514 53.050 0.000 0.000 0.786 115 N CB 0.807 39.287 38.487 -0.013 0.000 2.023 115 N HN 0.299 nan 8.380 nan 0.000 0.621 116 A N 0.168 122.969 122.820 -0.032 0.000 1.972 116 A HA -0.121 4.198 4.320 -0.000 0.000 0.219 116 A C 1.432 178.984 177.584 -0.053 0.000 1.169 116 A CA 1.661 53.674 52.037 -0.041 0.000 0.635 116 A CB -1.219 17.749 19.000 -0.053 0.000 0.810 116 A HN 0.741 nan 8.150 nan 0.000 0.446 117 N N -1.458 117.184 118.700 -0.097 0.000 2.422 117 N HA 0.195 4.935 4.740 -0.000 0.000 0.181 117 N C -0.627 174.881 175.510 -0.003 0.000 1.080 117 N CA 0.499 53.472 53.050 -0.128 0.000 0.893 117 N CB 0.697 38.982 38.487 -0.336 0.000 0.973 117 N HN 0.206 nan 8.380 nan 0.000 0.456 118 V N 0.966 120.891 119.914 0.019 0.000 2.524 118 V HA 0.360 4.480 4.120 -0.000 0.000 0.297 118 V C -0.895 175.246 176.094 0.078 0.000 1.035 118 V CA -0.696 61.646 62.300 0.069 0.000 0.867 118 V CB 1.712 33.587 31.823 0.087 0.000 1.004 118 V HN 0.056 nan 8.190 nan 0.000 0.426 119 Q N 2.231 122.100 119.800 0.115 0.000 2.418 119 Q HA 0.664 5.004 4.340 -0.000 0.000 0.282 119 Q C -1.365 174.757 176.000 0.204 0.000 1.044 119 Q CA -0.780 55.104 55.803 0.136 0.000 0.813 119 Q CB 3.246 32.065 28.738 0.135 0.000 1.428 119 Q HN 0.543 nan 8.270 nan 0.000 0.402 120 V N 1.373 121.380 119.914 0.155 0.000 2.546 120 V HA 0.551 4.671 4.120 -0.000 0.000 0.284 120 V C 0.137 176.313 176.094 0.136 0.000 1.050 120 V CA -0.367 62.016 62.300 0.140 0.000 0.981 120 V CB 1.048 32.918 31.823 0.079 0.000 0.990 120 V HN 0.868 nan 8.190 nan 0.000 0.474 121 A N 4.349 127.214 122.820 0.076 0.000 2.287 121 A HA 0.539 4.859 4.320 -0.000 0.000 0.273 121 A C -0.061 177.453 177.584 -0.117 0.000 1.091 121 A CA -0.455 51.499 52.037 -0.138 0.000 0.817 121 A CB 0.374 19.149 19.000 -0.376 0.000 1.069 121 A HN 0.840 nan 8.150 nan 0.000 0.492 122 Q N 0.003 119.707 119.800 -0.160 0.000 2.271 122 Q HA 0.589 4.929 4.340 -0.000 0.000 0.258 122 Q C -1.193 174.704 176.000 -0.172 0.000 0.936 122 Q CA -0.136 55.592 55.803 -0.124 0.000 0.909 122 Q CB 1.685 30.367 28.738 -0.092 0.000 1.253 122 Q HN 0.627 nan 8.270 nan 0.000 0.440 123 L N 3.755 124.890 121.223 -0.147 0.000 2.330 123 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 123 L C -2.001 174.766 176.870 -0.173 0.000 1.013 123 L CA -2.154 52.580 54.840 -0.177 0.000 0.816 123 L CB 1.373 43.356 42.059 -0.127 0.000 1.287 123 L HN 0.485 nan 8.230 nan 0.000 0.435 124 P HA 0.193 nan 4.420 nan 0.000 0.274 124 P C -0.801 176.442 177.300 -0.094 0.000 1.256 124 P CA -0.468 62.521 63.100 -0.185 0.000 0.795 124 P CB 0.693 32.193 31.700 -0.333 0.000 1.038 125 A N 0.657 123.449 122.820 -0.046 0.000 2.346 125 A HA 0.168 4.488 4.320 -0.000 0.000 0.252 125 A C 0.543 178.115 177.584 -0.021 0.000 1.089 125 A CA -0.155 51.865 52.037 -0.028 0.000 0.797 125 A CB -0.468 18.524 19.000 -0.013 0.000 1.047 125 A HN 0.595 nan 8.150 nan 0.000 0.494 126 Q N 0.396 120.185 119.800 -0.018 0.000 2.304 126 Q HA 0.361 4.701 4.340 -0.000 0.000 0.301 126 Q C 1.127 177.116 176.000 -0.020 0.000 1.063 126 Q CA 1.595 57.387 55.803 -0.019 0.000 0.947 126 Q CB 0.009 28.737 28.738 -0.016 0.000 1.201 126 Q HN 1.977 nan 8.270 nan 0.000 0.389 127 G N 3.265 112.045 108.800 -0.032 0.000 2.361 127 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.294 127 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.294 127 G C -0.080 174.818 174.900 -0.003 0.000 1.004 127 G CA 0.711 45.793 45.100 -0.030 0.000 0.870 127 G HN 0.644 nan 8.290 nan 0.000 0.510 128 R N 0.063 120.577 120.500 0.025 0.000 2.449 128 R HA 0.466 4.805 4.340 -0.000 0.000 0.296 128 R C 0.886 177.221 176.300 0.059 0.000 1.047 128 R CA 0.076 56.208 56.100 0.053 0.000 1.018 128 R CB 0.280 30.651 30.300 0.118 0.000 0.962 128 R HN 0.406 nan 8.270 nan 0.000 0.428 129 R N 3.963 124.468 120.500 0.009 0.000 2.407 129 R HA 0.359 4.698 4.340 -0.000 0.000 0.303 129 R C -0.460 175.786 176.300 -0.090 0.000 0.981 129 R CA -0.755 55.329 56.100 -0.027 0.000 0.905 129 R CB 1.059 31.342 30.300 -0.028 0.000 1.099 129 R HN 0.464 nan 8.270 nan 0.000 0.459 130 L N 1.851 122.981 121.223 -0.156 0.000 2.371 130 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 130 L C 1.056 177.852 176.870 -0.123 0.000 1.124 130 L CA -0.308 54.406 54.840 -0.210 0.000 0.816 130 L CB 1.270 43.139 42.059 -0.317 0.000 1.129 130 L HN 0.720 nan 8.230 nan 0.000 0.448 131 G N 0.995 109.730 108.800 -0.107 0.000 2.552 131 G HA2 0.107 4.066 3.960 -0.000 0.000 0.318 131 G HA3 0.107 4.066 3.960 -0.000 0.000 0.318 131 G C -0.578 174.279 174.900 -0.073 0.000 1.240 131 G CA -0.659 44.397 45.100 -0.074 0.000 1.002 131 G HN 0.640 nan 8.290 nan 0.000 0.493 132 N N 0.112 118.781 118.700 -0.052 0.000 2.438 132 N HA 0.276 5.016 4.740 -0.000 0.000 0.267 132 N C 1.106 176.588 175.510 -0.047 0.000 1.222 132 N CA 1.388 54.412 53.050 -0.045 0.000 0.930 132 N CB 0.567 39.035 38.487 -0.030 0.000 1.083 132 N HN 1.112 nan 8.380 nan 0.000 0.476 133 G N 2.181 110.950 108.800 -0.051 0.000 2.179 133 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 133 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 133 G C 0.004 174.866 174.900 -0.062 0.000 0.990 133 G CA -0.004 45.067 45.100 -0.049 0.000 0.646 133 G HN 0.548 nan 8.290 nan 0.000 0.517 134 V N 2.246 122.110 119.914 -0.083 0.000 2.585 134 V HA 0.284 4.404 4.120 -0.000 0.000 0.296 134 V C 0.620 176.655 176.094 -0.098 0.000 1.035 134 V CA 0.028 62.268 62.300 -0.099 0.000 1.084 134 V CB 1.489 33.228 31.823 -0.140 0.000 0.953 134 V HN 0.353 nan 8.190 nan 0.000 0.483 135 Q N 3.465 123.216 119.800 -0.082 0.000 2.307 135 Q HA 0.383 4.723 4.340 -0.000 0.000 0.259 135 Q C -0.431 175.516 176.000 -0.090 0.000 0.998 135 Q CA 0.033 55.791 55.803 -0.075 0.000 0.923 135 Q CB 1.239 29.947 28.738 -0.050 0.000 1.196 135 Q HN 0.880 nan 8.270 nan 0.000 0.416 136 c N 1.760 120.294 118.600 -0.111 0.000 3.108 136 c HA 0.685 5.255 4.570 -0.000 0.000 0.321 136 c C -0.524 173.476 174.090 -0.149 0.000 1.357 136 c CA -0.834 55.410 56.329 -0.141 0.000 1.562 136 c CB 1.580 43.972 42.510 -0.197 0.000 2.003 136 c HN 0.711 nan 8.230 nan 0.000 0.460 137 L N 1.472 122.577 121.223 -0.197 0.000 2.365 137 L HA 0.826 5.166 4.340 -0.000 0.000 0.273 137 L C 0.008 176.728 176.870 -0.250 0.000 1.000 137 L CA -0.001 54.700 54.840 -0.231 0.000 0.819 137 L CB 1.372 43.224 42.059 -0.345 0.000 1.284 137 L HN 0.956 nan 8.230 nan 0.000 0.418 138 A N 5.526 128.236 122.820 -0.184 0.000 2.350 138 A HA 1.016 5.335 4.320 -0.000 0.000 0.318 138 A C -0.799 176.697 177.584 -0.147 0.000 1.132 138 A CA -0.458 51.511 52.037 -0.114 0.000 0.811 138 A CB 1.604 20.630 19.000 0.043 0.000 1.313 138 A HN 0.847 nan 8.150 nan 0.000 0.454 139 M N -0.645 118.890 119.600 -0.107 0.000 2.833 139 M HA 0.807 5.287 4.480 -0.000 0.000 0.270 139 M C -0.420 175.795 176.300 -0.142 0.000 1.209 139 M CA -0.119 55.080 55.300 -0.168 0.000 0.826 139 M CB 1.735 34.161 32.600 -0.289 0.000 1.657 139 M HN 1.978 nan 8.290 nan 0.000 0.492 140 G N -0.083 108.567 108.800 -0.251 0.000 2.325 140 G HA2 0.365 4.325 3.960 -0.000 0.000 0.297 140 G HA3 0.365 4.325 3.960 -0.000 0.000 0.297 140 G C -2.143 172.570 174.900 -0.311 0.000 1.448 140 G CA -0.736 44.239 45.100 -0.207 0.000 0.838 140 G HN 0.851 nan 8.290 nan 0.000 0.579 141 W N 1.392 122.618 121.300 -0.123 0.000 2.862 141 W HA 0.421 5.081 4.660 -0.000 0.000 0.426 141 W C 0.961 177.381 176.519 -0.166 0.000 0.950 141 W CA -0.123 57.068 57.345 -0.256 0.000 2.150 141 W CB 0.923 29.998 29.460 -0.643 0.000 1.161 141 W HN 0.831 nan 8.180 nan 0.000 0.696 142 G N 0.486 109.372 108.800 0.143 0.000 2.535 142 G HA2 0.389 4.349 3.960 -0.000 0.000 0.282 142 G HA3 0.389 4.349 3.960 -0.000 0.000 0.282 142 G C 0.079 175.047 174.900 0.114 0.000 1.350 142 G CA -0.780 44.420 45.100 0.168 0.000 1.039 142 G HN -0.062 nan 8.290 nan 0.000 0.509 143 L N -0.451 120.852 121.223 0.133 0.000 2.554 143 L HA -0.034 4.306 4.340 -0.000 0.000 0.293 143 L C 1.131 178.040 176.870 0.065 0.000 1.252 143 L CA 0.112 55.021 54.840 0.114 0.000 0.862 143 L CB 0.347 42.498 42.059 0.154 0.000 1.113 143 L HN 0.376 nan 8.230 nan 0.000 0.510 144 L N 2.198 123.456 121.223 0.060 0.000 2.611 144 L HA 0.329 4.669 4.340 -0.000 0.000 0.229 144 L C 0.749 177.641 176.870 0.037 0.000 1.137 144 L CA 0.055 54.918 54.840 0.039 0.000 0.901 144 L CB -0.354 41.726 42.059 0.035 0.000 1.098 144 L HN 0.863 nan 8.230 nan 0.000 0.456 145 G N 0.267 109.097 108.800 0.049 0.000 2.337 145 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.310 145 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.310 145 G C -1.305 173.637 174.900 0.071 0.000 1.534 145 G CA -1.038 44.090 45.100 0.047 0.000 0.982 145 G HN -0.013 nan 8.290 nan 0.000 0.672 146 R N 1.603 122.145 120.500 0.071 0.000 2.402 146 R HA 0.079 4.418 4.340 -0.000 0.000 0.331 146 R C 0.401 176.745 176.300 0.074 0.000 1.040 146 R CA 0.510 56.666 56.100 0.093 0.000 0.980 146 R CB -0.993 29.361 30.300 0.091 0.000 0.967 146 R HN 0.893 nan 8.270 nan 0.000 0.440 147 N N 3.055 121.804 118.700 0.082 0.000 2.688 147 N HA -0.232 4.508 4.740 -0.000 0.000 0.258 147 N C -0.712 174.830 175.510 0.053 0.000 1.016 147 N CA 0.934 54.023 53.050 0.065 0.000 0.747 147 N CB -0.907 37.611 38.487 0.052 0.000 0.895 147 N HN 0.687 nan 8.380 nan 0.000 0.543 151 I N 1.340 121.964 120.570 0.090 0.000 2.648 151 I HA 0.361 4.531 4.170 -0.000 0.000 0.284 151 I C 1.326 177.489 176.117 0.077 0.000 1.153 151 I CA -0.195 61.164 61.300 0.099 0.000 1.426 151 I CB 1.268 39.339 38.000 0.118 0.000 1.381 151 I HN 0.727 nan 8.210 nan 0.000 0.571 152 A N 5.126 127.999 122.820 0.089 0.000 2.445 152 A HA 0.210 4.530 4.320 -0.000 0.000 0.242 152 A C 1.061 178.710 177.584 0.107 0.000 1.075 152 A CA -0.077 52.015 52.037 0.092 0.000 0.777 152 A CB 0.522 19.574 19.000 0.088 0.000 1.013 152 A HN 0.855 nan 8.150 nan 0.000 0.493 153 S N 0.293 116.036 115.700 0.072 0.000 2.356 153 S HA 0.012 4.482 4.470 -0.000 0.000 0.219 153 S C 0.725 175.395 174.600 0.117 0.000 1.036 153 S CA 0.727 58.953 58.200 0.044 0.000 0.965 153 S CB -0.108 63.098 63.200 0.009 0.000 0.864 153 S HN 0.556 nan 8.310 nan 0.000 0.471 154 V N 3.891 123.833 119.914 0.047 0.000 2.432 154 V HA 0.238 4.358 4.120 -0.000 0.000 0.271 154 V C -0.008 176.020 176.094 -0.108 0.000 1.046 154 V CA -0.692 61.548 62.300 -0.100 0.000 0.945 154 V CB 0.681 32.426 31.823 -0.129 0.000 0.992 154 V HN 0.355 nan 8.190 nan 0.000 0.471 155 L N 6.328 127.388 121.223 -0.273 0.000 2.706 155 L HA -0.033 4.307 4.340 -0.000 0.000 0.282 155 L C 0.377 177.081 176.870 -0.276 0.000 1.219 155 L CA 1.154 55.606 54.840 -0.646 0.000 0.935 155 L CB -0.007 41.636 42.059 -0.693 0.000 1.204 155 L HN 0.653 nan 8.230 nan 0.000 0.491 156 Q N 5.363 125.006 119.800 -0.263 0.000 2.235 156 Q HA 0.429 4.769 4.340 -0.000 0.000 0.256 156 Q C -0.525 175.405 176.000 -0.117 0.000 0.951 156 Q CA -0.440 55.289 55.803 -0.123 0.000 0.890 156 Q CB 1.824 30.505 28.738 -0.095 0.000 1.279 156 Q HN 0.782 nan 8.270 nan 0.000 0.444 157 E N 0.786 120.956 120.200 -0.049 0.000 2.378 157 E HA 0.780 5.130 4.350 -0.000 0.000 0.265 157 E C -1.257 175.314 176.600 -0.047 0.000 0.932 157 E CA -1.123 55.236 56.400 -0.069 0.000 0.795 157 E CB 1.917 31.610 29.700 -0.011 0.000 1.296 157 E HN 0.225 nan 8.360 nan 0.000 0.438 158 L N 1.404 122.586 121.223 -0.067 0.000 2.543 158 L HA 0.400 4.740 4.340 -0.000 0.000 0.265 158 L C -1.941 174.896 176.870 -0.055 0.000 0.945 158 L CA -0.318 54.497 54.840 -0.042 0.000 0.869 158 L CB 2.053 44.094 42.059 -0.030 0.000 1.294 158 L HN 0.606 nan 8.230 nan 0.000 0.405 159 N N 2.905 121.582 118.700 -0.039 0.000 2.452 159 N HA 0.512 5.252 4.740 -0.000 0.000 0.266 159 N C -0.390 175.092 175.510 -0.047 0.000 1.175 159 N CA 0.053 53.075 53.050 -0.047 0.000 0.945 159 N CB 1.051 39.521 38.487 -0.028 0.000 1.063 159 N HN 0.498 nan 8.380 nan 0.000 0.472 160 V N -0.319 119.554 119.914 -0.068 0.000 3.103 160 V HA 0.710 4.830 4.120 -0.000 0.000 0.318 160 V C 0.111 176.162 176.094 -0.071 0.000 1.114 160 V CA -0.675 61.590 62.300 -0.059 0.000 1.020 160 V CB 2.013 33.803 31.823 -0.056 0.000 1.085 160 V HN 0.431 nan 8.190 nan 0.000 0.446 161 T N 1.441 115.960 114.554 -0.058 0.000 2.807 161 T HA 0.584 4.934 4.350 -0.000 0.000 0.279 161 T C -0.277 174.380 174.700 -0.072 0.000 0.993 161 T CA -0.328 61.733 62.100 -0.065 0.000 0.970 161 T CB 1.461 70.303 68.868 -0.044 0.000 0.950 161 T HN 0.741 nan 8.240 nan 0.000 0.441 162 V N 4.068 123.925 119.914 -0.095 0.000 2.740 162 V HA 0.381 4.501 4.120 -0.000 0.000 0.303 162 V C 0.482 176.543 176.094 -0.055 0.000 1.054 162 V CA -0.242 62.004 62.300 -0.089 0.000 1.106 162 V CB 0.690 32.441 31.823 -0.120 0.000 0.957 162 V HN 0.750 nan 8.190 nan 0.000 0.486 163 V N 1.487 121.380 119.914 -0.036 0.000 2.876 163 V HA 0.695 4.815 4.120 -0.000 0.000 0.312 163 V C 0.395 176.484 176.094 -0.008 0.000 1.085 163 V CA 0.222 62.511 62.300 -0.017 0.000 0.945 163 V CB 1.807 33.629 31.823 -0.003 0.000 1.017 163 V HN 0.892 nan 8.190 nan 0.000 0.428 164 T N -0.651 113.900 114.554 -0.005 0.000 2.990 164 T HA 0.228 4.577 4.350 -0.000 0.000 0.249 164 T C 0.869 175.579 174.700 0.017 0.000 1.039 164 T CA 0.600 62.702 62.100 0.003 0.000 1.036 164 T CB -0.029 68.836 68.868 -0.005 0.000 0.994 164 T HN 0.708 nan 8.240 nan 0.000 0.489 165 S N 1.898 117.607 115.700 0.016 0.000 2.592 165 S HA 0.569 5.038 4.470 -0.000 0.000 0.271 165 S C -0.117 174.510 174.600 0.045 0.000 1.326 165 S CA -0.656 57.559 58.200 0.025 0.000 1.024 165 S CB 0.383 63.593 63.200 0.016 0.000 0.921 165 S HN 0.445 nan 8.310 nan 0.000 0.527 178 R N 0.396 120.926 120.500 0.050 0.000 2.235 178 R HA -0.014 4.326 4.340 -0.000 0.000 0.213 178 R C 0.805 177.131 176.300 0.043 0.000 1.059 178 R CA 1.726 57.847 56.100 0.036 0.000 0.997 178 R CB 0.057 30.369 30.300 0.020 0.000 0.884 178 R HN 0.677 nan 8.270 nan 0.000 0.462 179 S N -1.074 114.667 115.700 0.067 0.000 2.622 179 S HA 0.175 4.645 4.470 -0.000 0.000 0.236 179 S C -0.182 174.500 174.600 0.137 0.000 0.956 179 S CA -0.627 57.627 58.200 0.089 0.000 0.971 179 S CB -0.056 63.205 63.200 0.101 0.000 0.782 179 S HN 0.161 nan 8.310 nan 0.000 0.468 180 N N -0.234 118.534 118.700 0.114 0.000 2.284 180 N HA 0.570 5.310 4.740 -0.000 0.000 0.289 180 N C -1.768 173.795 175.510 0.088 0.000 1.179 180 N CA -0.827 52.290 53.050 0.113 0.000 0.774 180 N CB 2.301 40.835 38.487 0.078 0.000 1.548 180 N HN -0.024 nan 8.380 nan 0.000 0.473 181 V N 1.220 121.200 119.914 0.110 0.000 2.394 181 V HA 0.462 4.582 4.120 -0.000 0.000 0.282 181 V C -0.412 175.753 176.094 0.118 0.000 1.031 181 V CA -0.459 61.887 62.300 0.077 0.000 0.881 181 V CB 0.720 32.573 31.823 0.051 0.000 0.982 181 V HN 0.754 nan 8.190 nan 0.000 0.451 182 c N 3.638 122.276 118.600 0.063 0.000 2.561 182 c HA 0.905 5.475 4.570 -0.000 0.000 0.319 182 c C 0.477 174.601 174.090 0.056 0.000 1.198 182 c CA -0.487 55.895 56.329 0.089 0.000 1.665 182 c CB 1.655 44.195 42.510 0.049 0.000 2.258 182 c HN 1.012 nan 8.230 nan 0.000 0.493 183 T N 0.451 115.070 114.554 0.108 0.000 2.896 183 T HA 0.848 5.198 4.350 -0.000 0.000 0.297 183 T C -1.303 173.432 174.700 0.059 0.000 1.108 183 T CA -0.650 61.480 62.100 0.051 0.000 1.004 183 T CB 1.658 70.536 68.868 0.017 0.000 1.159 183 T HN 0.585 nan 8.240 nan 0.000 0.499 184 L N 1.818 123.055 121.223 0.023 0.000 2.505 184 L HA 0.724 5.064 4.340 -0.000 0.000 0.259 184 L C -0.482 176.389 176.870 0.001 0.000 0.952 184 L CA -0.540 54.310 54.840 0.017 0.000 0.840 184 L CB 2.037 44.100 42.059 0.007 0.000 1.358 184 L HN 0.756 nan 8.230 nan 0.000 0.409 185 V N 2.452 122.366 119.914 0.001 0.000 5.985 185 V HA 0.603 4.723 4.120 -0.000 0.000 0.167 185 V C -0.035 176.054 176.094 -0.009 0.000 1.424 185 V CA -0.572 61.725 62.300 -0.006 0.000 1.184 185 V CB -0.020 31.801 31.823 -0.004 0.000 1.929 185 V HN 0.871 nan 8.190 nan 0.000 0.348 186 R N 0.296 120.792 120.500 -0.007 0.000 1.083 186 R HA -0.172 4.168 4.340 -0.000 0.000 0.424 186 R C -0.517 175.781 176.300 -0.003 0.000 1.365 186 R CA 0.158 56.256 56.100 -0.004 0.000 1.384 186 R CB -0.583 29.715 30.300 -0.003 0.000 3.781 186 R HN 0.710 nan 8.270 nan 0.000 0.496 187 Q N 0.828 120.628 119.800 -0.000 0.000 2.534 187 Q HA 0.471 4.811 4.340 -0.000 0.000 0.223 187 Q C -0.311 175.690 176.000 0.003 0.000 1.239 187 Q CA 0.125 55.930 55.803 0.003 0.000 0.936 187 Q CB 1.206 29.948 28.738 0.006 0.000 1.457 187 Q HN 0.500 nan 8.270 nan 0.000 0.547 188 A N 1.154 123.975 122.820 0.001 0.000 2.569 188 A HA 1.001 5.321 4.320 -0.000 0.000 0.290 188 A C -0.221 177.362 177.584 -0.002 0.000 1.136 188 A CA -0.087 51.950 52.037 -0.001 0.000 0.710 188 A CB 2.004 21.003 19.000 -0.001 0.000 1.303 188 A HN 0.631 nan 8.150 nan 0.000 0.413 189 G N -1.603 107.193 108.800 -0.007 0.000 2.352 189 G HA2 0.570 4.530 3.960 -0.000 0.000 0.283 189 G HA3 0.570 4.530 3.960 -0.000 0.000 0.283 189 G C -0.384 174.500 174.900 -0.028 0.000 1.308 189 G CA 0.264 45.362 45.100 -0.003 0.000 0.892 189 G HN 2.173 nan 8.290 nan 0.000 0.504 190 V N -2.061 117.826 119.914 -0.045 0.000 2.811 190 V HA 0.677 4.797 4.120 -0.000 0.000 0.302 190 V C 0.678 176.668 176.094 -0.172 0.000 1.063 190 V CA -0.072 62.172 62.300 -0.093 0.000 1.088 190 V CB 0.559 32.297 31.823 -0.141 0.000 0.982 190 V HN 1.519 nan 8.190 nan 0.000 0.485 191 C N 3.453 122.647 119.300 -0.176 0.000 3.318 191 C HA 0.698 5.158 4.460 -0.000 0.000 0.329 191 C C -0.321 174.519 174.990 -0.249 0.000 1.449 191 C CA -0.862 57.954 59.018 -0.338 0.000 1.397 191 C CB 1.715 29.340 27.740 -0.192 0.000 1.810 191 C HN 0.862 nan 8.230 nan 0.000 0.449 192 F N 2.232 122.227 119.950 0.075 0.000 2.593 192 F HA 0.416 4.943 4.527 -0.000 0.000 0.393 192 F C 1.593 177.479 175.800 0.143 0.000 1.037 192 F CA 1.865 59.925 58.000 0.101 0.000 1.195 192 F CB -0.369 38.685 39.000 0.089 0.000 1.034 192 F HN 0.970 nan 8.300 nan 0.000 0.552 193 G N 2.166 111.169 108.800 0.339 0.000 2.201 193 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.212 193 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.212 193 G C 0.702 175.817 174.900 0.358 0.000 0.994 193 G CA 0.048 45.368 45.100 0.367 0.000 0.644 193 G HN 0.546 nan 8.290 nan 0.000 0.508 194 D N 0.911 121.431 120.400 0.200 0.000 2.369 194 D HA 0.249 4.889 4.640 -0.000 0.000 0.211 194 D C 1.244 177.599 176.300 0.092 0.000 1.077 194 D CA 0.418 54.504 54.000 0.143 0.000 0.842 194 D CB 0.424 41.248 40.800 0.041 0.000 0.947 194 D HN 0.297 nan 8.370 nan 0.000 0.509 195 S N -0.467 115.299 115.700 0.110 0.000 2.553 195 S HA 0.206 4.676 4.470 -0.000 0.000 0.293 195 S C 1.613 176.218 174.600 0.010 0.000 1.296 195 S CA 1.081 59.335 58.200 0.091 0.000 1.046 195 S CB 0.697 64.023 63.200 0.211 0.000 0.810 195 S HN 0.511 nan 8.310 nan 0.000 0.505 196 G N 2.369 111.154 108.800 -0.025 0.000 2.257 196 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.267 196 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.267 196 G C 0.248 175.182 174.900 0.056 0.000 0.984 196 G CA 0.445 45.529 45.100 -0.027 0.000 0.626 196 G HN 0.785 nan 8.290 nan 0.000 0.540 197 S N 2.856 118.611 115.700 0.091 0.000 2.592 197 S HA 0.555 5.025 4.470 -0.000 0.000 0.271 197 S C -1.723 172.977 174.600 0.168 0.000 1.326 197 S CA -0.593 57.684 58.200 0.128 0.000 1.024 197 S CB 1.814 65.078 63.200 0.108 0.000 0.921 197 S HN 0.417 nan 8.310 nan 0.000 0.527 198 P HA 0.298 nan 4.420 nan 0.000 0.276 198 P C -1.068 176.269 177.300 0.060 0.000 1.244 198 P CA -0.630 62.535 63.100 0.108 0.000 0.801 198 P CB 0.492 32.239 31.700 0.079 0.000 1.006 199 L N 3.425 124.616 121.223 -0.053 0.000 2.316 199 L HA 0.461 4.800 4.340 -0.000 0.000 0.280 199 L C -0.855 175.887 176.870 -0.212 0.000 1.006 199 L CA -0.824 53.849 54.840 -0.278 0.000 0.836 199 L CB 1.212 42.824 42.059 -0.745 0.000 1.221 199 L HN 0.183 nan 8.230 nan 0.000 0.418 200 V N 4.996 124.782 119.914 -0.213 0.000 2.435 200 V HA 0.730 4.850 4.120 -0.000 0.000 0.290 200 V C -0.905 175.119 176.094 -0.117 0.000 1.030 200 V CA -0.183 62.017 62.300 -0.166 0.000 0.881 200 V CB 1.240 32.944 31.823 -0.199 0.000 0.983 200 V HN 0.926 nan 8.190 nan 0.000 0.445 201 c N 7.145 125.740 118.600 -0.009 0.000 2.446 201 c HA 0.630 5.200 4.570 -0.000 0.000 0.329 201 c C 0.126 174.250 174.090 0.057 0.000 1.166 201 c CA -0.967 55.359 56.329 -0.004 0.000 1.341 201 c CB 0.088 42.559 42.510 -0.064 0.000 1.970 201 c HN 1.179 nan 8.230 nan 0.000 0.452 208 L N 1.824 123.023 121.223 -0.039 0.000 2.322 208 L HA 0.644 4.984 4.340 -0.000 0.000 0.269 208 L C -0.097 176.642 176.870 -0.218 0.000 1.012 208 L CA -1.464 53.291 54.840 -0.142 0.000 0.815 208 L CB 1.530 43.500 42.059 -0.149 0.000 1.295 208 L HN -0.058 nan 8.230 nan 0.000 0.438 209 I N 2.690 123.072 120.570 -0.313 0.000 2.291 209 I HA 0.137 4.306 4.170 -0.000 0.000 0.292 209 I C 1.097 177.031 176.117 -0.305 0.000 1.064 209 I CA -0.029 61.103 61.300 -0.280 0.000 1.269 209 I CB 0.205 38.052 38.000 -0.255 0.000 1.418 209 I HN 0.542 nan 8.210 nan 0.000 0.485 210 H N 4.029 123.029 119.070 -0.117 0.000 2.604 210 H HA 0.286 4.842 4.556 -0.000 0.000 0.273 210 H C 1.021 176.316 175.328 -0.055 0.000 0.971 210 H CA 0.340 56.335 56.048 -0.089 0.000 1.249 210 H CB 1.771 31.457 29.762 -0.127 0.000 1.449 210 H HN 0.647 nan 8.280 nan 0.000 0.512 211 G N 0.124 108.934 108.800 0.017 0.000 2.680 211 G HA2 0.564 4.524 3.960 -0.000 0.000 0.290 211 G HA3 0.564 4.524 3.960 -0.000 0.000 0.290 211 G C -1.240 173.805 174.900 0.241 0.000 1.355 211 G CA -0.582 44.605 45.100 0.144 0.000 0.903 211 G HN 0.051 nan 8.290 nan 0.000 0.474 212 I N 1.223 122.001 120.570 0.348 0.000 2.439 212 I HA 0.447 4.617 4.170 -0.000 0.000 0.285 212 I C 0.670 176.912 176.117 0.209 0.000 1.021 212 I CA -0.817 60.639 61.300 0.260 0.000 1.091 212 I CB 1.928 39.998 38.000 0.117 0.000 1.242 212 I HN 0.622 nan 8.210 nan 0.000 0.439 213 A N 4.148 127.024 122.820 0.095 0.000 2.548 213 A HA 0.240 4.560 4.320 -0.000 0.000 0.247 213 A C 0.899 178.360 177.584 -0.206 0.000 1.067 213 A CA 0.631 52.370 52.037 -0.496 0.000 0.757 213 A CB 0.536 19.298 19.000 -0.397 0.000 0.996 213 A HN 0.796 nan 8.150 nan 0.000 0.504 214 S N 1.553 117.080 115.700 -0.289 0.000 3.249 214 S HA 0.589 5.059 4.470 -0.000 0.000 0.237 214 S C 0.110 174.764 174.600 0.089 0.000 1.007 214 S CA 0.785 59.019 58.200 0.057 0.000 0.811 214 S CB -0.033 63.218 63.200 0.084 0.000 0.832 214 S HN 1.268 nan 8.310 nan 0.000 0.573 215 F N 1.256 121.122 119.950 -0.140 0.000 2.685 215 F HA 0.823 5.350 4.527 -0.001 0.000 0.315 215 F C -0.845 174.869 175.800 -0.145 0.000 1.126 215 F CA -1.293 56.626 58.000 -0.135 0.000 0.950 215 F CB 1.263 40.202 39.000 -0.102 0.000 1.360 215 F HN 0.076 nan 8.300 nan 0.000 0.469 216 V N -0.235 119.769 119.914 0.150 0.000 3.103 216 V HA 0.920 5.040 4.120 -0.000 0.000 0.318 216 V C -1.046 175.154 176.094 0.177 0.000 1.114 216 V CA -1.063 61.283 62.300 0.077 0.000 1.020 216 V CB 1.918 33.707 31.823 -0.057 0.000 1.085 216 V HN 1.263 nan 8.190 nan 0.000 0.446 217 R N 0.710 121.266 120.500 0.093 0.000 2.584 217 R HA 0.691 5.030 4.340 -0.000 0.000 0.276 217 R C 0.312 176.624 176.300 0.021 0.000 1.046 217 R CA -0.288 55.799 56.100 -0.021 0.000 0.906 217 R CB 1.416 31.608 30.300 -0.182 0.000 1.215 217 R HN 2.220 nan 8.270 nan 0.000 0.449 218 G N 0.688 109.495 108.800 0.012 0.000 2.141 218 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.242 218 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.242 218 G C 0.775 175.752 174.900 0.128 0.000 0.982 218 G CA 0.453 45.638 45.100 0.142 0.000 0.662 218 G HN 1.705 nan 8.290 nan 0.000 0.527 219 G N 0.610 109.473 108.800 0.105 0.000 3.487 219 G HA2 0.148 4.108 3.960 -0.000 0.000 0.295 219 G HA3 0.148 4.108 3.960 -0.000 0.000 0.295 219 G C 1.729 176.647 174.900 0.031 0.000 1.454 219 G CA 2.589 47.754 45.100 0.108 0.000 1.039 219 G HN 2.226 nan 8.290 nan 0.000 0.624 220 A N 0.320 123.129 122.820 -0.018 0.000 2.067 220 A HA 0.024 4.344 4.320 -0.000 0.000 0.273 220 A C 2.223 179.821 177.584 0.023 0.000 1.279 220 A CA 2.393 54.432 52.037 0.003 0.000 0.871 220 A CB -1.437 17.562 19.000 -0.001 0.000 1.023 220 A HN 2.432 nan 8.150 nan 0.000 0.347 221 S N -1.164 114.563 115.700 0.045 0.000 2.423 221 S HA 0.214 4.683 4.470 -0.000 0.000 0.231 221 S C 2.035 176.646 174.600 0.017 0.000 1.014 221 S CA 1.120 59.353 58.200 0.055 0.000 0.965 221 S CB -0.590 62.683 63.200 0.122 0.000 0.785 221 S HN 2.418 nan 8.310 nan 0.000 0.495 222 G N 0.410 109.214 108.800 0.006 0.000 2.179 222 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 222 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 222 G C 0.446 175.314 174.900 -0.054 0.000 0.977 222 G CA 0.640 45.730 45.100 -0.016 0.000 0.641 222 G HN 0.538 nan 8.290 nan 0.000 0.533 223 L N -1.768 119.402 121.223 -0.089 0.000 2.519 223 L HA 0.460 4.799 4.340 -0.000 0.000 0.194 223 L C 0.822 177.512 176.870 -0.300 0.000 1.072 223 L CA 0.321 55.007 54.840 -0.256 0.000 0.845 223 L CB -0.025 41.761 42.059 -0.455 0.000 1.138 223 L HN 0.181 nan 8.230 nan 0.000 0.487 224 Y N 1.054 121.366 120.300 0.020 0.000 2.330 224 Y HA 0.461 5.011 4.550 -0.001 0.000 0.336 224 Y C -2.102 173.807 175.900 0.015 0.000 1.036 224 Y CA -3.200 54.916 58.100 0.026 0.000 1.125 224 Y CB -0.081 38.406 38.460 0.046 0.000 1.194 224 Y HN -0.091 nan 8.280 nan 0.000 0.469 225 P HA 0.020 nan 4.420 nan 0.000 0.272 225 P C -0.765 176.568 177.300 0.056 0.000 1.223 225 P CA -0.205 62.947 63.100 0.087 0.000 0.784 225 P CB 0.955 32.696 31.700 0.069 0.000 0.923 226 D N -0.045 120.375 120.400 0.033 0.000 2.304 226 D HA 0.384 5.024 4.640 -0.000 0.000 0.247 226 D C 0.085 176.306 176.300 -0.133 0.000 1.089 226 D CA 0.147 54.102 54.000 -0.076 0.000 0.910 226 D CB 0.721 41.492 40.800 -0.049 0.000 1.199 226 D HN 0.339 nan 8.370 nan 0.000 0.426 227 A N 1.986 124.521 122.820 -0.475 0.000 2.304 227 A HA 0.602 4.922 4.320 -0.000 0.000 0.323 227 A C -0.968 176.265 177.584 -0.585 0.000 1.195 227 A CA -0.556 51.132 52.037 -0.582 0.000 0.826 227 A CB 0.293 18.367 19.000 -1.544 0.000 1.184 227 A HN 0.366 nan 8.150 nan 0.000 0.496 228 F N 0.986 120.810 119.950 -0.210 0.000 2.507 228 F HA 0.636 5.163 4.527 -0.000 0.000 0.327 228 F C 0.838 176.631 175.800 -0.011 0.000 1.068 228 F CA -0.531 57.419 58.000 -0.082 0.000 0.965 228 F CB 1.936 40.915 39.000 -0.036 0.000 1.192 228 F HN 0.683 nan 8.300 nan 0.000 0.476 229 A N 3.164 126.105 122.820 0.201 0.000 2.409 229 A HA 0.452 4.772 4.320 -0.000 0.000 0.262 229 A C -2.428 175.326 177.584 0.283 0.000 1.113 229 A CA -1.362 50.815 52.037 0.232 0.000 0.790 229 A CB -0.494 18.598 19.000 0.153 0.000 1.046 229 A HN 0.406 nan 8.150 nan 0.000 0.496 230 P HA 0.153 nan 4.420 nan 0.000 0.266 230 P C 0.911 178.385 177.300 0.290 0.000 1.586 230 P CA -0.137 63.107 63.100 0.240 0.000 1.088 230 P CB 0.781 32.573 31.700 0.154 0.000 1.584 231 V N 3.867 123.930 119.914 0.248 0.000 2.370 231 V HA -0.316 3.804 4.120 -0.000 0.000 0.252 231 V C 2.626 178.822 176.094 0.169 0.000 1.068 231 V CA 2.743 65.191 62.300 0.247 0.000 1.061 231 V CB -1.420 30.452 31.823 0.082 0.000 0.656 231 V HN 0.472 nan 8.190 nan 0.000 0.455 232 A N -1.160 121.700 122.820 0.067 0.000 2.131 232 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 232 A C 2.107 179.659 177.584 -0.053 0.000 1.158 232 A CA 1.622 53.664 52.037 0.009 0.000 0.665 232 A CB -0.446 18.587 19.000 0.054 0.000 0.795 232 A HN 0.671 nan 8.150 nan 0.000 0.460 233 Q N -2.174 117.527 119.800 -0.166 0.000 2.451 233 Q HA 0.058 4.398 4.340 -0.000 0.000 0.206 233 Q C 0.054 175.700 176.000 -0.590 0.000 0.947 233 Q CA 0.590 56.115 55.803 -0.463 0.000 0.937 233 Q CB 0.069 28.367 28.738 -0.733 0.000 1.025 233 Q HN 0.778 nan 8.270 nan 0.000 0.511 234 F N -2.257 117.739 119.950 0.076 0.000 2.729 234 F HA 0.118 4.645 4.527 -0.000 0.000 0.315 234 F C 1.381 177.292 175.800 0.184 0.000 1.102 234 F CA -0.244 57.848 58.000 0.153 0.000 1.204 234 F CB 0.477 39.594 39.000 0.196 0.000 1.052 234 F HN -0.194 nan 8.300 nan 0.000 0.551 235 V N 0.532 120.545 119.914 0.166 0.000 2.343 235 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 235 V C 2.134 178.266 176.094 0.064 0.000 1.051 235 V CA 1.948 64.301 62.300 0.090 0.000 1.036 235 V CB -0.441 31.393 31.823 0.017 0.000 0.654 235 V HN 0.358 nan 8.190 nan 0.000 0.451 236 N N -0.861 117.883 118.700 0.073 0.000 2.094 236 N HA -0.252 4.488 4.740 -0.000 0.000 0.191 236 N C 1.471 177.051 175.510 0.117 0.000 1.023 236 N CA 1.964 55.053 53.050 0.065 0.000 0.857 236 N CB -0.506 38.016 38.487 0.058 0.000 1.013 236 N HN 0.755 nan 8.380 nan 0.000 0.426 237 W N 1.735 123.040 121.300 0.009 0.000 2.418 237 W HA 0.125 4.785 4.660 -0.000 0.000 0.292 237 W C 1.934 178.408 176.519 -0.076 0.000 1.213 237 W CA 0.551 57.898 57.345 0.003 0.000 1.283 237 W CB -0.361 29.158 29.460 0.098 0.000 1.119 237 W HN -0.073 nan 8.180 nan 0.000 0.542 238 I N 0.658 121.163 120.570 -0.108 0.000 2.226 238 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 238 I C 1.980 177.837 176.117 -0.434 0.000 1.100 238 I CA 1.713 62.767 61.300 -0.411 0.000 1.374 238 I CB -0.529 37.381 38.000 -0.149 0.000 1.057 238 I HN -0.132 nan 8.210 nan 0.000 0.413 239 D N 0.235 120.484 120.400 -0.251 0.000 2.144 239 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 239 D C 2.367 178.507 176.300 -0.267 0.000 0.978 239 D CA 1.641 55.508 54.000 -0.223 0.000 0.833 239 D CB -0.180 40.548 40.800 -0.120 0.000 0.961 239 D HN 0.310 nan 8.370 nan 0.000 0.470 240 S N -0.344 115.194 115.700 -0.270 0.000 2.469 240 S HA -0.090 4.380 4.470 -0.000 0.000 0.238 240 S C 1.952 176.308 174.600 -0.407 0.000 0.998 240 S CA 0.559 58.600 58.200 -0.265 0.000 0.957 240 S CB -0.366 62.728 63.200 -0.175 0.000 0.764 240 S HN 0.267 nan 8.310 nan 0.000 0.514 241 I N 1.156 121.338 120.570 -0.646 0.000 2.685 241 I HA 0.181 4.350 4.170 -0.000 0.000 0.251 241 I C 2.224 177.908 176.117 -0.721 0.000 1.102 241 I CA 0.791 61.586 61.300 -0.841 0.000 1.442 241 I CB -0.194 36.982 38.000 -1.372 0.000 1.194 241 I HN 0.337 nan 8.210 nan 0.000 0.448 242 I N -0.417 119.746 120.570 -0.679 0.000 3.793 242 I HA 0.221 4.391 4.170 -0.000 0.000 0.315 242 I C 0.602 176.574 176.117 -0.242 0.000 1.275 242 I CA -0.045 60.920 61.300 -0.559 0.000 1.214 242 I CB 0.022 37.699 38.000 -0.537 0.000 1.018 242 I HN 0.513 nan 8.210 nan 0.000 0.439 243 Q N 0.000 119.671 119.800 -0.215 0.000 2.315 243 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 243 Q CA 0.000 55.728 55.803 -0.125 0.000 1.022 243 Q CB 0.000 28.695 28.738 -0.072 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481