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 1a3q_1_B DATA FIRST_RESID 37 DATA SEQUENCE GPYLVIVEQP KQRGFRFRYG CEGPSHGGLP GASSEKGRKT YPTVKICNYE DATA SEQUENCE GPAKIEVDLV THSDPPRAHA HSLVGKQCSE LGICAVSVGP KDMTAQFNNL DATA SEQUENCE GVLHVTKKNM MGTMIQKLQR QRLRSRPQGL TEAEQRELEQ EAKELKKVMD DATA SEQUENCE LSIVRLRFSA FLRXXXXXXS LPLKPVISQP IHDSKSPGAS NLKISRMDKT DATA SEQUENCE AGSVRGGDEV YLLCDKVQKD DIEVRFYEDD ENGWQAFGDF SPTDVHKQYA DATA SEQUENCE IVFRTPPYHK MKIERPVTVF LQLKRKRGGD VSDSKQFTYY P 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 37 G C 0.000 174.956 174.900 0.094 0.000 0.946 37 G CA 0.000 45.143 45.100 0.072 0.000 0.502 38 P HA 0.451 nan 4.420 nan 0.000 0.268 38 P C -1.162 176.152 177.300 0.024 0.000 1.205 38 P CA 0.122 63.201 63.100 -0.035 0.000 0.771 38 P CB 0.247 31.930 31.700 -0.029 0.000 0.858 39 Y N 0.811 121.112 120.300 0.001 0.000 2.581 39 Y HA 0.719 5.268 4.550 -0.001 0.000 0.345 39 Y C -1.443 174.451 175.900 -0.010 0.000 1.036 39 Y CA -1.849 56.245 58.100 -0.010 0.000 1.042 39 Y CB 0.794 39.248 38.460 -0.009 0.000 1.289 39 Y HN 0.232 nan 8.280 nan 0.000 0.471 40 L N 2.618 123.938 121.223 0.163 0.000 2.344 40 L HA 0.891 5.230 4.340 -0.001 0.000 0.272 40 L C -1.263 175.730 176.870 0.204 0.000 1.035 40 L CA -1.009 53.879 54.840 0.080 0.000 0.807 40 L CB 1.706 43.792 42.059 0.044 0.000 1.237 40 L HN 0.787 nan 8.230 nan 0.000 0.442 41 V N 5.015 124.993 119.914 0.105 0.000 2.888 41 V HA 0.457 4.576 4.120 -0.001 0.000 0.309 41 V C -0.481 175.591 176.094 -0.037 0.000 1.114 41 V CA -0.586 61.777 62.300 0.105 0.000 0.940 41 V CB 2.280 34.236 31.823 0.223 0.000 1.021 41 V HN 0.622 nan 8.190 nan 0.000 0.426 42 I N 6.149 126.678 120.570 -0.068 0.000 2.352 42 I HA 0.221 4.390 4.170 -0.001 0.000 0.290 42 I C 0.828 176.901 176.117 -0.073 0.000 1.036 42 I CA -0.056 61.153 61.300 -0.152 0.000 1.336 42 I CB 1.541 39.460 38.000 -0.134 0.000 1.407 42 I HN 0.397 nan 8.210 nan 0.000 0.497 43 V N 4.266 124.132 119.914 -0.080 0.000 3.354 43 V HA 0.044 4.163 4.120 -0.001 0.000 0.258 43 V C 0.385 176.461 176.094 -0.031 0.000 1.159 43 V CA 0.793 63.068 62.300 -0.041 0.000 1.125 43 V CB -0.408 31.390 31.823 -0.041 0.000 0.774 43 V HN 0.800 nan 8.190 nan 0.000 0.464 44 E N 0.506 120.686 120.200 -0.033 0.000 2.378 44 E HA 0.260 4.609 4.350 -0.001 0.000 0.282 44 E C -0.577 176.028 176.600 0.008 0.000 0.910 44 E CA -0.327 56.066 56.400 -0.012 0.000 0.816 44 E CB 0.834 30.528 29.700 -0.011 0.000 1.359 44 E HN 0.173 nan 8.360 nan 0.000 0.397 45 Q N 4.377 124.188 119.800 0.017 0.000 2.421 45 Q HA 0.276 4.615 4.340 -0.001 0.000 0.255 45 Q C -1.956 174.079 176.000 0.058 0.000 1.013 45 Q CA -1.488 54.344 55.803 0.049 0.000 0.895 45 Q CB 0.511 29.277 28.738 0.046 0.000 1.271 45 Q HN 0.494 nan 8.270 nan 0.000 0.460 46 P HA 0.070 nan 4.420 nan 0.000 0.274 46 P C -0.639 176.690 177.300 0.047 0.000 1.231 46 P CA -0.180 62.960 63.100 0.067 0.000 0.790 46 P CB 0.722 32.474 31.700 0.087 0.000 0.951 47 K N 1.847 122.260 120.400 0.022 0.000 2.416 47 K HA -0.046 4.273 4.320 -0.001 0.000 0.283 47 K C 1.588 178.235 176.600 0.078 0.000 1.037 47 K CA 0.045 56.351 56.287 0.033 0.000 0.995 47 K CB 0.268 32.776 32.500 0.014 0.000 0.938 47 K HN 0.353 nan 8.250 nan 0.000 0.475 48 Q N 3.335 123.181 119.800 0.077 0.000 2.124 48 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 48 Q C -0.220 175.856 176.000 0.126 0.000 0.977 48 Q CA 1.402 57.274 55.803 0.114 0.000 0.850 48 Q CB 0.373 29.161 28.738 0.083 0.000 0.901 48 Q HN 0.410 nan 8.270 nan 0.000 0.429 49 R N -2.516 118.025 120.500 0.068 0.000 2.808 49 R HA 0.466 4.805 4.340 -0.001 0.000 0.272 49 R C 0.109 176.447 176.300 0.064 0.000 0.995 49 R CA -0.019 56.105 56.100 0.041 0.000 0.917 49 R CB 1.554 31.832 30.300 -0.036 0.000 1.217 49 R HN 0.247 nan 8.270 nan 0.000 0.471 50 G N 0.455 109.292 108.800 0.061 0.000 2.218 50 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.216 50 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.216 50 G C -0.511 174.488 174.900 0.165 0.000 0.994 50 G CA -0.179 44.970 45.100 0.081 0.000 0.637 50 G HN 0.408 nan 8.290 nan 0.000 0.505 51 F N 2.212 122.167 119.950 0.008 0.000 2.422 51 F HA 0.820 5.347 4.527 -0.001 0.000 0.333 51 F C 0.424 176.210 175.800 -0.023 0.000 1.095 51 F CA -1.651 56.371 58.000 0.038 0.000 1.038 51 F CB 1.351 40.417 39.000 0.110 0.000 1.156 51 F HN 0.146 nan 8.300 nan 0.000 0.483 52 R N 4.796 124.854 120.500 -0.738 0.000 2.514 52 R HA 0.451 4.790 4.340 -0.001 0.000 0.301 52 R C -1.608 174.410 176.300 -0.471 0.000 0.962 52 R CA -0.631 55.132 56.100 -0.562 0.000 0.882 52 R CB 0.710 30.795 30.300 -0.358 0.000 1.143 52 R HN 0.422 nan 8.270 nan 0.000 0.452 53 F N 3.119 122.867 119.950 -0.337 0.000 2.396 53 F HA 0.434 4.960 4.527 -0.001 0.000 0.343 53 F C 0.758 176.413 175.800 -0.242 0.000 1.104 53 F CA -0.712 57.113 58.000 -0.292 0.000 1.161 53 F CB 0.733 39.575 39.000 -0.263 0.000 1.146 53 F HN 0.263 nan 8.300 nan 0.000 0.522 54 R N 2.406 122.902 120.500 -0.007 0.000 2.532 54 R HA 0.364 4.703 4.340 -0.001 0.000 0.295 54 R C -0.888 175.399 176.300 -0.021 0.000 0.968 54 R CA -0.865 55.251 56.100 0.027 0.000 0.916 54 R CB 1.412 31.791 30.300 0.132 0.000 1.124 54 R HN 0.495 nan 8.270 nan 0.000 0.463 55 Y N -0.661 119.680 120.300 0.068 0.000 2.295 55 Y HA 0.150 4.700 4.550 -0.001 0.000 0.331 55 Y C 1.984 177.914 175.900 0.049 0.000 1.311 55 Y CA 0.560 58.695 58.100 0.059 0.000 1.430 55 Y CB 0.529 38.998 38.460 0.015 0.000 1.339 55 Y HN 0.797 nan 8.280 nan 0.000 0.552 56 G N 0.059 108.989 108.800 0.216 0.000 2.491 56 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.218 56 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.218 56 G C 1.650 176.611 174.900 0.102 0.000 1.180 56 G CA 1.359 46.531 45.100 0.120 0.000 0.774 56 G HN 0.977 nan 8.290 nan 0.000 0.562 57 C N 0.130 119.497 119.300 0.112 0.000 2.397 57 C HA 0.001 4.460 4.460 -0.001 0.000 0.286 57 C C 2.347 177.385 174.990 0.080 0.000 1.308 57 C CA 1.146 60.206 59.018 0.071 0.000 1.805 57 C CB -1.156 26.607 27.740 0.038 0.000 1.952 57 C HN 0.569 nan 8.230 nan 0.000 0.518 58 E N 1.171 121.449 120.200 0.129 0.000 2.076 58 E HA 0.368 4.717 4.350 -0.001 0.000 0.190 58 E C 1.350 177.963 176.600 0.022 0.000 0.979 58 E CA 0.869 57.375 56.400 0.177 0.000 0.807 58 E CB -0.172 29.719 29.700 0.319 0.000 0.761 58 E HN 0.879 nan 8.360 nan 0.000 0.454 59 G N 0.520 109.281 108.800 -0.066 0.000 2.355 59 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.619 59 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.619 59 G C -2.394 172.376 174.900 -0.216 0.000 1.337 59 G CA -0.336 44.654 45.100 -0.182 0.000 0.993 59 G HN -0.048 nan 8.290 nan 0.000 0.599 60 P HA 0.198 nan 4.420 nan 0.000 0.234 60 P C 0.789 178.033 177.300 -0.093 0.000 1.175 60 P CA 0.543 63.586 63.100 -0.095 0.000 0.801 60 P CB 0.547 32.217 31.700 -0.049 0.000 0.891 61 S N 0.353 115.959 115.700 -0.157 0.000 3.965 61 S HA 0.165 4.634 4.470 -0.001 0.000 0.195 61 S C 0.283 174.887 174.600 0.006 0.000 1.449 61 S CA -0.249 57.915 58.200 -0.060 0.000 0.965 61 S CB -1.162 62.018 63.200 -0.033 0.000 1.459 61 S HN 0.313 nan 8.310 nan 0.000 0.476 62 H N 0.805 119.922 119.070 0.077 0.000 2.784 62 H HA 0.386 4.941 4.556 -0.001 0.000 0.273 62 H C 0.888 176.303 175.328 0.146 0.000 1.112 62 H CA -0.242 55.858 56.048 0.086 0.000 1.162 62 H CB 0.845 30.640 29.762 0.056 0.000 1.586 62 H HN 0.676 nan 8.280 nan 0.000 0.548 63 G N 0.531 109.504 108.800 0.287 0.000 3.367 63 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.686 63 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.686 63 G C 0.017 175.151 174.900 0.391 0.000 1.146 63 G CA -0.579 44.707 45.100 0.310 0.000 0.913 63 G HN 0.409 nan 8.290 nan 0.000 0.554 64 G N 0.509 109.436 108.800 0.212 0.000 2.390 64 G HA2 0.653 4.612 3.960 -0.001 0.000 0.270 64 G HA3 0.653 4.612 3.960 -0.001 0.000 0.270 64 G C 0.602 175.396 174.900 -0.177 0.000 1.211 64 G CA -0.285 44.865 45.100 0.083 0.000 0.842 64 G HN 1.690 nan 8.290 nan 0.000 0.519 65 L N 4.885 125.756 121.223 -0.586 0.000 2.706 65 L HA 0.119 4.458 4.340 -0.001 0.000 0.282 65 L C -1.513 175.189 176.870 -0.281 0.000 1.219 65 L CA -0.355 53.895 54.840 -0.985 0.000 0.935 65 L CB 0.340 42.090 42.059 -0.516 0.000 1.204 65 L HN 0.317 nan 8.230 nan 0.000 0.491 66 P HA 0.290 nan 4.420 nan 0.000 0.285 66 P C -0.335 176.891 177.300 -0.124 0.000 1.269 66 P CA -0.582 62.429 63.100 -0.149 0.000 0.844 66 P CB 1.231 32.839 31.700 -0.152 0.000 1.094 67 G N 0.393 109.093 108.800 -0.166 0.000 2.667 67 G HA2 0.260 4.219 3.960 -0.001 0.000 0.250 67 G HA3 0.260 4.219 3.960 -0.001 0.000 0.250 67 G C 1.195 176.056 174.900 -0.065 0.000 1.212 67 G CA 0.008 45.056 45.100 -0.086 0.000 0.874 67 G HN 0.501 nan 8.290 nan 0.000 0.561 68 A N -0.329 122.473 122.820 -0.029 0.000 2.225 68 A HA 0.235 4.554 4.320 -0.001 0.000 0.215 68 A C 1.467 179.033 177.584 -0.031 0.000 1.164 68 A CA 1.424 53.451 52.037 -0.017 0.000 0.710 68 A CB -0.370 18.630 19.000 0.000 0.000 0.780 68 A HN 1.378 nan 8.150 nan 0.000 0.473 69 S N -0.172 115.497 115.700 -0.052 0.000 2.279 69 S HA 0.451 4.920 4.470 -0.001 0.000 0.176 69 S C -0.332 174.219 174.600 -0.081 0.000 1.554 69 S CA 0.153 58.320 58.200 -0.054 0.000 1.242 69 S CB 0.325 63.498 63.200 -0.044 0.000 1.163 69 S HN 0.704 nan 8.310 nan 0.000 0.449 70 S N 0.827 116.479 115.700 -0.081 0.000 2.128 70 S HA 0.385 4.854 4.470 -0.001 0.000 0.157 70 S C -0.085 174.476 174.600 -0.064 0.000 1.650 70 S CA -0.717 57.420 58.200 -0.106 0.000 1.269 70 S CB 0.238 63.341 63.200 -0.162 0.000 1.227 70 S HN 0.546 nan 8.310 nan 0.000 0.405 71 E N 2.183 122.355 120.200 -0.048 0.000 2.605 71 E HA 0.161 4.510 4.350 -0.001 0.000 0.255 71 E C 0.128 176.714 176.600 -0.023 0.000 1.369 71 E CA -0.497 55.886 56.400 -0.028 0.000 1.017 71 E CB 0.336 30.023 29.700 -0.022 0.000 1.086 71 E HN 0.711 nan 8.360 nan 0.000 0.605 72 K N -0.161 120.232 120.400 -0.011 0.000 2.473 72 K HA 0.067 4.386 4.320 -0.001 0.000 0.277 72 K C 0.948 177.545 176.600 -0.005 0.000 1.052 72 K CA 0.782 57.066 56.287 -0.004 0.000 1.114 72 K CB -0.431 32.070 32.500 0.000 0.000 0.869 72 K HN 0.656 nan 8.250 nan 0.000 0.481 73 G N 2.985 111.784 108.800 -0.000 0.000 3.078 73 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.227 73 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.227 73 G C 0.042 174.937 174.900 -0.007 0.000 1.306 73 G CA 0.359 45.460 45.100 0.002 0.000 0.841 73 G HN 0.627 nan 8.290 nan 0.000 0.530 74 R N 1.532 122.019 120.500 -0.021 0.000 2.419 74 R HA 0.569 4.908 4.340 -0.001 0.000 0.305 74 R C 0.193 176.445 176.300 -0.079 0.000 1.242 74 R CA 0.054 56.131 56.100 -0.038 0.000 1.105 74 R CB 0.853 31.132 30.300 -0.035 0.000 1.116 74 R HN 0.409 nan 8.270 nan 0.000 0.523 75 K N 1.406 121.742 120.400 -0.107 0.000 2.159 75 K HA 0.335 4.654 4.320 -0.001 0.000 0.266 75 K C -0.394 175.941 176.600 -0.442 0.000 0.975 75 K CA -0.481 55.658 56.287 -0.246 0.000 0.865 75 K CB 1.071 33.451 32.500 -0.199 0.000 1.087 75 K HN 0.529 nan 8.250 nan 0.000 0.446 76 T N -0.176 114.041 114.554 -0.561 0.000 2.942 76 T HA 0.525 4.874 4.350 -0.001 0.000 0.289 76 T C -0.940 173.207 174.700 -0.922 0.000 1.044 76 T CA -0.686 61.086 62.100 -0.548 0.000 1.023 76 T CB 0.732 69.461 68.868 -0.232 0.000 1.123 76 T HN 0.393 nan 8.240 nan 0.000 0.512 77 Y N -0.840 119.459 120.300 -0.002 0.000 2.524 77 Y HA 0.527 5.076 4.550 -0.001 0.000 0.347 77 Y C -2.690 173.240 175.900 0.050 0.000 1.005 77 Y CA -2.884 55.225 58.100 0.015 0.000 1.025 77 Y CB 1.416 39.890 38.460 0.023 0.000 1.275 77 Y HN 0.487 nan 8.280 nan 0.000 0.460 78 P HA -0.046 nan 4.420 nan 0.000 0.263 78 P C -0.256 177.189 177.300 0.241 0.000 1.168 78 P CA 0.636 63.872 63.100 0.227 0.000 0.759 78 P CB 0.385 32.285 31.700 0.334 0.000 0.782 79 T N 0.930 115.537 114.554 0.088 0.000 2.916 79 T HA 0.679 5.028 4.350 -0.001 0.000 0.305 79 T C -0.660 173.968 174.700 -0.120 0.000 1.119 79 T CA -0.659 61.446 62.100 0.009 0.000 1.008 79 T CB 1.082 69.938 68.868 -0.019 0.000 1.129 79 T HN 0.190 nan 8.240 nan 0.000 0.480 80 V N 0.083 119.906 119.914 -0.151 0.000 3.158 80 V HA 0.939 5.058 4.120 -0.001 0.000 0.311 80 V C -0.955 175.068 176.094 -0.118 0.000 1.181 80 V CA -1.178 60.995 62.300 -0.212 0.000 1.054 80 V CB 1.911 33.492 31.823 -0.403 0.000 1.085 80 V HN 1.314 nan 8.190 nan 0.000 0.446 81 K N 0.826 121.168 120.400 -0.096 0.000 2.562 81 K HA 0.617 4.936 4.320 -0.001 0.000 0.267 81 K C -2.151 174.396 176.600 -0.087 0.000 0.938 81 K CA -0.825 55.411 56.287 -0.084 0.000 0.840 81 K CB 2.684 35.136 32.500 -0.079 0.000 1.390 81 K HN 0.804 nan 8.250 nan 0.000 0.428 82 I N 3.368 123.880 120.570 -0.097 0.000 2.297 82 I HA 0.228 4.397 4.170 -0.001 0.000 0.291 82 I C -0.464 175.547 176.117 -0.178 0.000 1.033 82 I CA -0.530 60.698 61.300 -0.120 0.000 1.253 82 I CB 1.029 38.992 38.000 -0.061 0.000 1.396 82 I HN 0.500 nan 8.210 nan 0.000 0.476 83 C N 6.119 125.184 119.300 -0.392 0.000 2.350 83 C HA 0.326 4.785 4.460 -0.001 0.000 0.348 83 C C 0.768 175.502 174.990 -0.427 0.000 1.260 83 C CA -0.484 58.254 59.018 -0.468 0.000 1.966 83 C CB 0.148 27.434 27.740 -0.757 0.000 2.380 83 C HN 0.925 nan 8.230 nan 0.000 0.535 84 N N 1.090 119.691 118.700 -0.164 0.000 2.816 84 N HA -0.187 4.552 4.740 -0.001 0.000 0.247 84 N C -0.413 175.057 175.510 -0.067 0.000 1.100 84 N CA 0.502 53.491 53.050 -0.101 0.000 0.687 84 N CB -1.250 37.173 38.487 -0.106 0.000 1.003 84 N HN 0.993 nan 8.380 nan 0.000 0.554 85 Y N 0.812 121.041 120.300 -0.118 0.000 2.944 85 Y HA 0.104 4.653 4.550 -0.001 0.000 0.340 85 Y C 0.355 176.223 175.900 -0.053 0.000 1.275 85 Y CA 0.098 58.147 58.100 -0.085 0.000 1.590 85 Y CB 0.402 38.818 38.460 -0.073 0.000 1.218 85 Y HN 0.221 nan 8.280 nan 0.000 0.576 86 E N 4.286 124.555 120.200 0.114 0.000 2.246 86 E HA 0.501 4.851 4.350 -0.001 0.000 0.266 86 E C -0.187 176.474 176.600 0.101 0.000 0.880 86 E CA -0.538 55.888 56.400 0.044 0.000 0.762 86 E CB 1.222 30.922 29.700 0.000 0.000 1.180 86 E HN 1.291 nan 8.360 nan 0.000 0.416 87 G N 4.685 113.547 108.800 0.104 0.000 3.396 87 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.570 87 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.570 87 G C -2.304 172.652 174.900 0.092 0.000 0.746 87 G CA -0.758 44.398 45.100 0.093 0.000 1.148 87 G HN 0.479 nan 8.290 nan 0.000 0.549 88 P HA 0.245 nan 4.420 nan 0.000 0.260 88 P C 0.499 177.831 177.300 0.054 0.000 1.147 88 P CA 1.451 64.579 63.100 0.046 0.000 0.758 88 P CB 0.290 32.011 31.700 0.035 0.000 0.744 89 A N 3.680 126.527 122.820 0.046 0.000 2.312 89 A HA 0.753 5.072 4.320 -0.001 0.000 0.310 89 A C -0.358 177.276 177.584 0.083 0.000 1.139 89 A CA -0.389 51.690 52.037 0.070 0.000 0.886 89 A CB 1.243 20.279 19.000 0.061 0.000 1.350 89 A HN 0.453 nan 8.150 nan 0.000 0.479 90 K N 0.413 120.893 120.400 0.133 0.000 2.427 90 K HA 0.673 4.992 4.320 -0.001 0.000 0.252 90 K C -1.977 174.757 176.600 0.223 0.000 0.931 90 K CA -0.388 56.000 56.287 0.168 0.000 0.793 90 K CB 1.305 33.919 32.500 0.190 0.000 1.211 90 K HN 0.640 nan 8.250 nan 0.000 0.426 91 I N 2.746 123.456 120.570 0.233 0.000 2.498 91 I HA 0.293 4.462 4.170 -0.001 0.000 0.290 91 I C -0.533 175.769 176.117 0.308 0.000 1.032 91 I CA -0.754 60.720 61.300 0.291 0.000 1.073 91 I CB 2.075 40.294 38.000 0.364 0.000 1.251 91 I HN 0.650 nan 8.210 nan 0.000 0.426 92 E N 6.408 126.771 120.200 0.273 0.000 2.222 92 E HA 0.650 4.999 4.350 -0.001 0.000 0.267 92 E C -1.899 174.707 176.600 0.011 0.000 0.884 92 E CA -0.632 55.867 56.400 0.165 0.000 0.764 92 E CB 2.438 32.266 29.700 0.212 0.000 1.169 92 E HN 0.394 nan 8.360 nan 0.000 0.413 93 V N 4.182 124.000 119.914 -0.160 0.000 2.487 93 V HA 0.433 4.553 4.120 -0.001 0.000 0.298 93 V C -0.539 175.362 176.094 -0.321 0.000 1.028 93 V CA -0.807 61.227 62.300 -0.443 0.000 0.860 93 V CB 1.458 32.805 31.823 -0.794 0.000 0.991 93 V HN 0.803 nan 8.190 nan 0.000 0.427 94 D N 3.675 123.885 120.400 -0.317 0.000 2.570 94 D HA 0.449 5.089 4.640 -0.001 0.000 0.244 94 D C -0.972 175.191 176.300 -0.227 0.000 1.178 94 D CA -0.820 53.052 54.000 -0.213 0.000 0.881 94 D CB 2.338 43.067 40.800 -0.119 0.000 1.453 94 D HN 0.370 nan 8.370 nan 0.000 0.447 95 L N 1.057 122.177 121.223 -0.171 0.000 2.278 95 L HA 0.376 4.715 4.340 -0.001 0.000 0.287 95 L C 0.686 177.503 176.870 -0.088 0.000 1.072 95 L CA -0.822 53.917 54.840 -0.169 0.000 0.819 95 L CB 1.113 43.056 42.059 -0.193 0.000 1.176 95 L HN 0.353 nan 8.230 nan 0.000 0.435 96 V N 0.018 119.880 119.914 -0.086 0.000 3.193 96 V HA 0.684 4.803 4.120 -0.001 0.000 0.320 96 V C 0.552 176.672 176.094 0.043 0.000 1.112 96 V CA -0.581 61.711 62.300 -0.014 0.000 1.026 96 V CB 1.560 33.368 31.823 -0.025 0.000 1.128 96 V HN 0.766 nan 8.190 nan 0.000 0.452 97 T N -1.865 112.744 114.554 0.092 0.000 2.732 97 T HA 0.228 4.577 4.350 -0.001 0.000 0.287 97 T C 0.925 175.703 174.700 0.130 0.000 0.993 97 T CA 0.754 62.951 62.100 0.162 0.000 0.966 97 T CB 0.350 69.269 68.868 0.084 0.000 1.047 97 T HN 0.978 nan 8.240 nan 0.000 0.527 98 H N -0.227 118.858 119.070 0.025 0.000 2.486 98 H HA 0.114 4.670 4.556 -0.001 0.000 0.287 98 H C 1.006 176.334 175.328 0.001 0.000 1.010 98 H CA 0.317 56.363 56.048 -0.004 0.000 1.324 98 H CB -0.014 29.735 29.762 -0.020 0.000 1.446 98 H HN 0.752 nan 8.280 nan 0.000 0.537 99 S N 0.684 116.339 115.700 -0.076 0.000 2.572 99 S HA -0.084 4.385 4.470 -0.001 0.000 0.267 99 S C 0.831 175.372 174.600 -0.100 0.000 1.361 99 S CA -0.248 57.870 58.200 -0.137 0.000 1.009 99 S CB 1.136 64.295 63.200 -0.069 0.000 0.888 99 S HN 0.304 nan 8.310 nan 0.000 0.553 100 D N 1.881 122.225 120.400 -0.093 0.000 2.077 100 D HA 0.050 4.689 4.640 -0.001 0.000 0.193 100 D C -1.633 174.647 176.300 -0.034 0.000 0.989 100 D CA 0.736 54.700 54.000 -0.059 0.000 0.831 100 D CB -1.679 39.088 40.800 -0.055 0.000 0.979 100 D HN 0.441 nan 8.370 nan 0.000 0.449 101 P HA 0.109 nan 4.420 nan 0.000 0.263 101 P C -2.454 174.836 177.300 -0.017 0.000 1.247 101 P CA -0.620 62.469 63.100 -0.019 0.000 0.876 101 P CB 0.347 32.036 31.700 -0.019 0.000 0.928 102 P HA 0.058 nan 4.420 nan 0.000 0.261 102 P C -0.100 177.195 177.300 -0.009 0.000 1.203 102 P CA 0.227 63.322 63.100 -0.007 0.000 0.767 102 P CB 0.653 32.352 31.700 -0.003 0.000 0.785 103 R N 3.340 123.833 120.500 -0.011 0.000 2.832 103 R HA 0.679 5.018 4.340 -0.001 0.000 0.271 103 R C -0.598 175.692 176.300 -0.016 0.000 0.996 103 R CA -1.153 54.936 56.100 -0.019 0.000 0.977 103 R CB 1.219 31.500 30.300 -0.030 0.000 1.168 103 R HN 0.496 nan 8.270 nan 0.000 0.482 104 A N 2.182 124.988 122.820 -0.023 0.000 2.477 104 A HA 0.189 4.508 4.320 -0.001 0.000 0.246 104 A C -0.503 177.065 177.584 -0.027 0.000 1.078 104 A CA 0.167 52.193 52.037 -0.019 0.000 0.770 104 A CB -0.262 18.722 19.000 -0.026 0.000 1.011 104 A HN 0.813 nan 8.150 nan 0.000 0.494 105 H N 1.417 120.420 119.070 -0.112 0.000 2.505 105 H HA 0.482 5.037 4.556 -0.001 0.000 0.355 105 H C 1.214 176.440 175.328 -0.171 0.000 1.179 105 H CA 0.466 56.416 56.048 -0.164 0.000 1.343 105 H CB 1.399 31.041 29.762 -0.200 0.000 1.501 105 H HN 0.664 nan 8.280 nan 0.000 0.569 106 A N 2.757 125.361 122.820 -0.360 0.000 2.015 106 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 106 A C 0.457 178.055 177.584 0.023 0.000 1.163 106 A CA 0.771 52.702 52.037 -0.177 0.000 0.646 106 A CB -0.556 18.288 19.000 -0.260 0.000 0.806 106 A HN 0.682 nan 8.150 nan 0.000 0.448 107 H N -0.110 119.073 119.070 0.189 0.000 2.679 107 H HA 0.535 5.090 4.556 -0.001 0.000 0.369 107 H C -0.196 175.085 175.328 -0.078 0.000 1.178 107 H CA -0.410 55.621 56.048 -0.029 0.000 1.419 107 H CB 0.693 30.302 29.762 -0.255 0.000 1.458 107 H HN 0.190 nan 8.280 nan 0.000 0.605 108 S N 0.985 116.703 115.700 0.029 0.000 2.542 108 S HA 0.424 4.893 4.470 -0.001 0.000 0.293 108 S C 0.022 174.576 174.600 -0.076 0.000 1.089 108 S CA -0.851 57.331 58.200 -0.029 0.000 0.961 108 S CB 1.679 64.873 63.200 -0.010 0.000 1.062 108 S HN 0.305 nan 8.310 nan 0.000 0.483 109 L N 2.622 123.795 121.223 -0.083 0.000 2.371 109 L HA 0.597 4.936 4.340 -0.001 0.000 0.272 109 L C -0.296 176.548 176.870 -0.043 0.000 1.124 109 L CA -0.565 54.225 54.840 -0.083 0.000 0.816 109 L CB 0.974 42.969 42.059 -0.108 0.000 1.129 109 L HN 0.498 nan 8.230 nan 0.000 0.448 110 V N -0.251 119.651 119.914 -0.021 0.000 2.914 110 V HA 1.062 5.181 4.120 -0.001 0.000 0.314 110 V C 0.101 176.205 176.094 0.016 0.000 1.084 110 V CA 0.189 62.488 62.300 -0.001 0.000 0.963 110 V CB 1.137 32.962 31.823 0.002 0.000 1.025 110 V HN 1.021 nan 8.190 nan 0.000 0.432 111 G N 2.425 111.233 108.800 0.014 0.000 2.358 111 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.198 111 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.198 111 G C -0.279 174.632 174.900 0.020 0.000 1.220 111 G CA -0.187 44.924 45.100 0.018 0.000 1.187 111 G HN 1.539 nan 8.290 nan 0.000 0.544 112 K N 1.850 122.263 120.400 0.022 0.000 2.404 112 K HA 0.223 4.543 4.320 -0.001 0.000 0.271 112 K C 1.061 177.688 176.600 0.045 0.000 1.130 112 K CA 1.787 58.088 56.287 0.023 0.000 1.181 112 K CB -0.532 31.977 32.500 0.014 0.000 0.840 112 K HN 0.711 nan 8.250 nan 0.000 0.483 113 Q N 1.126 120.946 119.800 0.033 0.000 2.461 113 Q HA -0.278 4.061 4.340 -0.001 0.000 0.273 113 Q C -0.808 175.218 176.000 0.043 0.000 1.163 113 Q CA 0.977 56.805 55.803 0.042 0.000 0.929 113 Q CB -2.463 26.312 28.738 0.061 0.000 1.334 113 Q HN 0.610 nan 8.270 nan 0.000 0.499 114 C N 1.804 121.120 119.300 0.027 0.000 2.319 114 C HA 0.450 4.909 4.460 -0.001 0.000 0.335 114 C C 1.244 176.236 174.990 0.004 0.000 1.274 114 C CA -0.211 58.814 59.018 0.012 0.000 1.806 114 C CB 1.061 28.804 27.740 0.004 0.000 2.329 114 C HN 0.550 nan 8.230 nan 0.000 0.524 115 S N 1.963 117.662 115.700 -0.001 0.000 2.603 115 S HA 0.131 4.600 4.470 -0.001 0.000 0.268 115 S C 0.774 175.370 174.600 -0.007 0.000 1.317 115 S CA -0.326 57.871 58.200 -0.004 0.000 1.012 115 S CB 0.543 63.739 63.200 -0.008 0.000 0.926 115 S HN 0.840 nan 8.310 nan 0.000 0.539 116 E N 0.364 120.561 120.200 -0.005 0.000 2.501 116 E HA -0.043 4.306 4.350 -0.001 0.000 0.203 116 E C 0.529 177.126 176.600 -0.005 0.000 1.072 116 E CA 0.516 56.914 56.400 -0.003 0.000 0.885 116 E CB -0.175 29.524 29.700 -0.002 0.000 0.813 116 E HN 0.683 nan 8.360 nan 0.000 0.556 117 L N -1.158 120.059 121.223 -0.010 0.000 2.858 117 L HA 0.240 4.579 4.340 -0.001 0.000 0.251 117 L C 1.096 177.955 176.870 -0.018 0.000 1.149 117 L CA 0.596 55.429 54.840 -0.012 0.000 0.955 117 L CB 0.741 42.791 42.059 -0.015 0.000 1.289 117 L HN 0.333 nan 8.230 nan 0.000 0.542 118 G N 1.280 110.067 108.800 -0.022 0.000 2.132 118 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.228 118 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.228 118 G C 0.048 174.916 174.900 -0.053 0.000 1.000 118 G CA -0.369 44.709 45.100 -0.037 0.000 0.693 118 G HN 0.139 nan 8.290 nan 0.000 0.515 119 I N 0.510 121.056 120.570 -0.040 0.000 2.359 119 I HA 0.432 4.602 4.170 -0.001 0.000 0.294 119 I C 0.646 176.744 176.117 -0.033 0.000 0.987 119 I CA -0.978 60.295 61.300 -0.044 0.000 1.225 119 I CB 1.196 39.179 38.000 -0.027 0.000 1.366 119 I HN 0.218 nan 8.210 nan 0.000 0.466 120 C N 6.826 126.096 119.300 -0.051 0.000 2.281 120 C HA 0.849 5.309 4.460 -0.001 0.000 0.325 120 C C 0.216 175.242 174.990 0.060 0.000 1.282 120 C CA -0.134 58.883 59.018 -0.002 0.000 1.640 120 C CB -0.085 27.626 27.740 -0.049 0.000 2.288 120 C HN 0.894 nan 8.230 nan 0.000 0.507 121 A N 6.014 128.894 122.820 0.100 0.000 2.359 121 A HA 0.781 5.100 4.320 -0.001 0.000 0.303 121 A C -0.584 177.086 177.584 0.143 0.000 1.066 121 A CA -0.261 51.854 52.037 0.129 0.000 0.730 121 A CB 1.128 20.174 19.000 0.078 0.000 1.211 121 A HN 1.793 nan 8.150 nan 0.000 0.439 122 V N -0.435 119.589 119.914 0.184 0.000 3.074 122 V HA 0.898 5.017 4.120 -0.001 0.000 0.314 122 V C -0.077 176.076 176.094 0.098 0.000 1.117 122 V CA -0.739 61.637 62.300 0.126 0.000 1.014 122 V CB 1.744 33.638 31.823 0.117 0.000 1.057 122 V HN 0.719 nan 8.190 nan 0.000 0.438 123 S N 1.103 116.832 115.700 0.048 0.000 2.489 123 S HA 0.685 5.154 4.470 -0.001 0.000 0.291 123 S C -0.264 174.339 174.600 0.005 0.000 1.151 123 S CA -0.478 57.744 58.200 0.036 0.000 1.082 123 S CB 1.426 64.639 63.200 0.021 0.000 1.019 123 S HN 1.403 nan 8.310 nan 0.000 0.492 124 V N 1.518 121.435 119.914 0.004 0.000 2.294 124 V HA 0.712 4.831 4.120 -0.001 0.000 0.272 124 V C 0.901 176.966 176.094 -0.049 0.000 1.027 124 V CA -0.964 61.315 62.300 -0.036 0.000 0.823 124 V CB -0.085 31.715 31.823 -0.038 0.000 1.030 124 V HN 0.910 nan 8.190 nan 0.000 0.457 125 G N 5.712 114.477 108.800 -0.059 0.000 3.185 125 G HA2 0.027 3.986 3.960 -0.001 0.000 0.230 125 G HA3 0.027 3.986 3.960 -0.001 0.000 0.230 125 G C -1.082 173.769 174.900 -0.082 0.000 1.240 125 G CA 0.226 45.288 45.100 -0.062 0.000 0.859 125 G HN 0.649 nan 8.290 nan 0.000 0.589 126 P HA -0.079 nan 4.420 nan 0.000 0.215 126 P C 1.730 178.935 177.300 -0.159 0.000 1.157 126 P CA 1.879 64.946 63.100 -0.056 0.000 0.874 126 P CB 0.167 31.857 31.700 -0.017 0.000 0.790 127 K N -0.997 119.297 120.400 -0.177 0.000 2.161 127 K HA -0.013 4.306 4.320 -0.001 0.000 0.205 127 K C 0.498 176.895 176.600 -0.339 0.000 1.035 127 K CA 0.213 56.332 56.287 -0.280 0.000 0.970 127 K CB -0.302 32.109 32.500 -0.147 0.000 0.866 127 K HN -0.135 nan 8.250 nan 0.000 0.461 128 D N 1.568 121.842 120.400 -0.209 0.000 2.342 128 D HA -0.023 4.616 4.640 -0.001 0.000 0.260 128 D C 0.084 176.269 176.300 -0.192 0.000 1.278 128 D CA 0.203 54.094 54.000 -0.182 0.000 0.910 128 D CB 0.681 41.408 40.800 -0.123 0.000 1.079 128 D HN 0.160 nan 8.370 nan 0.000 0.496 129 M N 2.931 122.398 119.600 -0.221 0.000 2.626 129 M HA 0.075 4.554 4.480 -0.001 0.000 0.262 129 M C 0.334 176.557 176.300 -0.128 0.000 1.256 129 M CA -0.067 55.124 55.300 -0.181 0.000 0.981 129 M CB -0.957 31.517 32.600 -0.211 0.000 1.492 129 M HN 0.328 nan 8.290 nan 0.000 0.474 130 T N -1.144 113.336 114.554 -0.125 0.000 2.829 130 T HA 0.823 5.173 4.350 -0.001 0.000 0.280 130 T C -0.486 174.127 174.700 -0.145 0.000 0.999 130 T CA -0.746 61.284 62.100 -0.117 0.000 0.983 130 T CB 2.585 71.391 68.868 -0.103 0.000 0.968 130 T HN 0.264 nan 8.240 nan 0.000 0.446 131 A N 3.007 125.719 122.820 -0.181 0.000 2.331 131 A HA 0.689 5.008 4.320 -0.001 0.000 0.320 131 A C -0.256 177.066 177.584 -0.438 0.000 1.138 131 A CA -0.886 50.946 52.037 -0.343 0.000 0.790 131 A CB 1.450 20.203 19.000 -0.412 0.000 1.206 131 A HN 0.934 nan 8.150 nan 0.000 0.470 132 Q N 1.881 121.423 119.800 -0.429 0.000 2.325 132 Q HA 0.549 4.889 4.340 -0.001 0.000 0.262 132 Q C -1.776 173.977 176.000 -0.411 0.000 0.968 132 Q CA -0.424 55.218 55.803 -0.268 0.000 0.877 132 Q CB 0.598 29.276 28.738 -0.101 0.000 1.253 132 Q HN 0.595 nan 8.270 nan 0.000 0.448 133 F N 4.230 124.230 119.950 0.083 0.000 2.541 133 F HA 0.158 4.684 4.527 -0.001 0.000 0.351 133 F C 1.217 177.016 175.800 -0.001 0.000 1.209 133 F CA -0.535 57.505 58.000 0.066 0.000 1.277 133 F CB -0.144 38.941 39.000 0.141 0.000 1.632 133 F HN 0.673 nan 8.300 nan 0.000 0.619 134 N N 1.564 120.215 118.700 -0.082 0.000 2.060 134 N HA -0.237 4.502 4.740 -0.001 0.000 0.195 134 N C 0.415 175.655 175.510 -0.449 0.000 1.028 134 N CA 1.454 54.217 53.050 -0.478 0.000 0.861 134 N CB -0.002 38.262 38.487 -0.372 0.000 1.029 134 N HN 0.293 nan 8.380 nan 0.000 0.428 135 N N 0.190 118.807 118.700 -0.138 0.000 2.716 135 N HA 0.202 4.941 4.740 -0.001 0.000 0.253 135 N C -1.820 173.709 175.510 0.032 0.000 1.170 135 N CA -0.214 52.799 53.050 -0.061 0.000 0.807 135 N CB 0.110 38.564 38.487 -0.055 0.000 1.183 135 N HN 0.094 nan 8.380 nan 0.000 0.524 136 L N 1.730 122.978 121.223 0.043 0.000 2.298 136 L HA 0.643 4.982 4.340 -0.001 0.000 0.284 136 L C 0.845 177.779 176.870 0.107 0.000 1.013 136 L CA -0.900 53.969 54.840 0.048 0.000 0.824 136 L CB 1.830 43.898 42.059 0.015 0.000 1.221 136 L HN 0.374 nan 8.230 nan 0.000 0.418 137 G N 2.620 111.494 108.800 0.123 0.000 2.432 137 G HA2 0.606 4.565 3.960 -0.001 0.000 0.331 137 G HA3 0.606 4.565 3.960 -0.001 0.000 0.331 137 G C -1.064 173.896 174.900 0.099 0.000 1.170 137 G CA -0.395 44.832 45.100 0.211 0.000 0.943 137 G HN 0.262 nan 8.290 nan 0.000 0.483 138 V N 1.938 121.899 119.914 0.078 0.000 2.384 138 V HA 0.336 4.456 4.120 -0.001 0.000 0.287 138 V C -0.105 175.846 176.094 -0.239 0.000 1.020 138 V CA -0.656 61.525 62.300 -0.200 0.000 0.850 138 V CB 1.314 32.803 31.823 -0.555 0.000 0.987 138 V HN 0.654 nan 8.190 nan 0.000 0.436 139 L N 5.000 126.084 121.223 -0.232 0.000 2.281 139 L HA 0.445 4.785 4.340 -0.001 0.000 0.285 139 L C 0.131 176.777 176.870 -0.373 0.000 1.074 139 L CA -0.110 54.619 54.840 -0.185 0.000 0.817 139 L CB 0.494 42.512 42.059 -0.068 0.000 1.168 139 L HN 0.630 nan 8.230 nan 0.000 0.434 140 H N 5.174 123.948 119.070 -0.493 0.000 2.761 140 H HA 0.201 4.756 4.556 -0.001 0.000 0.284 140 H C -0.682 174.503 175.328 -0.238 0.000 1.105 140 H CA -0.133 55.489 56.048 -0.710 0.000 1.352 140 H CB 1.184 30.329 29.762 -1.028 0.000 1.423 140 H HN 0.423 nan 8.280 nan 0.000 0.464 141 V N 5.511 125.592 119.914 0.280 0.000 2.715 141 V HA 0.050 4.169 4.120 -0.001 0.000 0.299 141 V C 0.838 177.205 176.094 0.457 0.000 1.054 141 V CA 0.032 62.530 62.300 0.330 0.000 1.077 141 V CB 1.304 33.278 31.823 0.253 0.000 0.972 141 V HN 0.995 nan 8.190 nan 0.000 0.484 142 T N 3.072 117.840 114.554 0.358 0.000 2.849 142 T HA 0.302 4.651 4.350 -0.001 0.000 0.284 142 T C 0.980 175.813 174.700 0.222 0.000 1.004 142 T CA -0.398 61.903 62.100 0.335 0.000 1.021 142 T CB 0.886 69.884 68.868 0.216 0.000 1.013 142 T HN 0.676 nan 8.240 nan 0.000 0.527 143 K N 0.486 120.994 120.400 0.181 0.000 2.097 143 K HA -0.022 4.298 4.320 -0.001 0.000 0.206 143 K C 1.197 177.844 176.600 0.080 0.000 1.049 143 K CA 1.132 57.490 56.287 0.118 0.000 0.933 143 K CB -0.076 32.482 32.500 0.097 0.000 0.717 143 K HN 0.543 nan 8.250 nan 0.000 0.442 144 K N 1.046 121.490 120.400 0.074 0.000 3.216 144 K HA 0.085 4.404 4.320 -0.001 0.000 0.277 144 K C 0.096 176.730 176.600 0.058 0.000 1.246 144 K CA 0.110 56.428 56.287 0.051 0.000 1.227 144 K CB -0.086 32.437 32.500 0.038 0.000 1.487 144 K HN 0.237 nan 8.250 nan 0.000 0.341 145 N N -0.812 117.928 118.700 0.067 0.000 2.050 145 N HA 0.047 4.786 4.740 -0.001 0.000 0.293 145 N C 1.127 176.671 175.510 0.056 0.000 1.155 145 N CA -0.062 53.029 53.050 0.068 0.000 0.731 145 N CB 0.197 38.746 38.487 0.104 0.000 1.741 145 N HN 0.089 nan 8.380 nan 0.000 0.662 146 M N 0.917 120.551 119.600 0.057 0.000 2.115 146 M HA -0.237 4.242 4.480 -0.001 0.000 0.258 146 M C 2.244 178.544 176.300 -0.000 0.000 1.071 146 M CA 2.005 57.319 55.300 0.022 0.000 1.100 146 M CB -0.186 32.421 32.600 0.010 0.000 1.292 146 M HN 0.213 nan 8.290 nan 0.000 0.415 147 M N 0.292 119.893 119.600 0.002 0.000 2.151 147 M HA -0.192 4.287 4.480 -0.001 0.000 0.256 147 M C 1.951 178.249 176.300 -0.003 0.000 1.072 147 M CA 2.461 57.759 55.300 -0.005 0.000 1.090 147 M CB -1.387 31.214 32.600 0.002 0.000 1.294 147 M HN 0.407 nan 8.290 nan 0.000 0.415 148 G N -2.119 106.685 108.800 0.007 0.000 2.480 148 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.216 148 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.216 148 G C 1.451 176.354 174.900 0.004 0.000 1.200 148 G CA 1.957 47.061 45.100 0.007 0.000 0.782 148 G HN 0.598 nan 8.290 nan 0.000 0.554 149 T N -1.475 113.084 114.554 0.008 0.000 2.995 149 T HA -0.006 4.343 4.350 -0.001 0.000 0.269 149 T C 2.332 177.024 174.700 -0.013 0.000 1.091 149 T CA 1.625 63.727 62.100 0.004 0.000 1.128 149 T CB -0.188 68.691 68.868 0.019 0.000 0.891 149 T HN 0.048 nan 8.240 nan 0.000 0.492 150 M N 0.942 120.528 119.600 -0.024 0.000 2.132 150 M HA 0.292 4.772 4.480 -0.001 0.000 0.263 150 M C 1.953 178.235 176.300 -0.031 0.000 1.065 150 M CA 1.012 56.287 55.300 -0.042 0.000 1.122 150 M CB -0.683 31.884 32.600 -0.056 0.000 1.365 150 M HN 0.347 nan 8.290 nan 0.000 0.411 151 I N -1.074 119.483 120.570 -0.021 0.000 2.252 151 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 151 I C 2.348 178.456 176.117 -0.014 0.000 1.102 151 I CA 1.214 62.504 61.300 -0.017 0.000 1.385 151 I CB -0.417 37.577 38.000 -0.012 0.000 1.064 151 I HN 0.382 nan 8.210 nan 0.000 0.414 152 Q N 0.717 120.510 119.800 -0.011 0.000 2.226 152 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 152 Q C 2.091 178.083 176.000 -0.013 0.000 0.975 152 Q CA 1.242 57.039 55.803 -0.009 0.000 0.866 152 Q CB 0.232 28.967 28.738 -0.005 0.000 0.915 152 Q HN 0.383 nan 8.270 nan 0.000 0.440 153 K N -0.309 120.080 120.400 -0.018 0.000 2.044 153 K HA -0.080 4.239 4.320 -0.001 0.000 0.204 153 K C 1.924 178.512 176.600 -0.021 0.000 1.049 153 K CA 0.514 56.788 56.287 -0.021 0.000 0.945 153 K CB -0.083 32.400 32.500 -0.028 0.000 0.724 153 K HN 0.184 nan 8.250 nan 0.000 0.440 154 L N 2.302 123.511 121.223 -0.023 0.000 2.083 154 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 154 L C 2.385 179.246 176.870 -0.016 0.000 1.083 154 L CA 1.593 56.421 54.840 -0.021 0.000 0.752 154 L CB -1.000 41.045 42.059 -0.023 0.000 0.899 154 L HN 0.234 nan 8.230 nan 0.000 0.433 155 Q N -1.097 118.694 119.800 -0.015 0.000 1.993 155 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 155 Q C 2.346 178.339 176.000 -0.013 0.000 0.984 155 Q CA 1.213 57.009 55.803 -0.012 0.000 0.837 155 Q CB -0.207 28.524 28.738 -0.011 0.000 0.902 155 Q HN 0.348 nan 8.270 nan 0.000 0.423 156 R N 0.548 121.040 120.500 -0.014 0.000 2.159 156 R HA -0.171 4.168 4.340 -0.001 0.000 0.237 156 R C 2.270 178.561 176.300 -0.016 0.000 1.131 156 R CA 1.259 57.350 56.100 -0.015 0.000 0.982 156 R CB -0.090 30.200 30.300 -0.016 0.000 0.868 156 R HN 0.394 nan 8.270 nan 0.000 0.453 157 Q N 0.354 120.145 119.800 -0.015 0.000 2.250 157 Q HA -0.090 4.249 4.340 -0.001 0.000 0.200 157 Q C 1.941 177.935 176.000 -0.011 0.000 0.941 157 Q CA 0.812 56.607 55.803 -0.013 0.000 0.872 157 Q CB 0.069 28.798 28.738 -0.014 0.000 0.965 157 Q HN 0.216 nan 8.270 nan 0.000 0.480 158 R N 0.980 121.474 120.500 -0.011 0.000 2.052 158 R HA -0.016 4.323 4.340 -0.001 0.000 0.226 158 R C 2.452 178.746 176.300 -0.009 0.000 1.145 158 R CA 1.156 57.250 56.100 -0.010 0.000 0.952 158 R CB -0.449 29.845 30.300 -0.010 0.000 0.847 158 R HN 0.404 nan 8.270 nan 0.000 0.431 159 L N 0.500 121.716 121.223 -0.010 0.000 2.737 159 L HA 0.093 4.432 4.340 -0.001 0.000 0.246 159 L C 1.580 178.443 176.870 -0.012 0.000 1.153 159 L CA 0.332 55.165 54.840 -0.010 0.000 0.920 159 L CB -0.155 41.898 42.059 -0.010 0.000 1.090 159 L HN 0.060 nan 8.230 nan 0.000 0.430 160 R N 0.562 121.054 120.500 -0.013 0.000 2.060 160 R HA 0.030 4.369 4.340 -0.001 0.000 0.206 160 R C 2.393 178.685 176.300 -0.013 0.000 1.226 160 R CA 1.868 57.959 56.100 -0.015 0.000 1.002 160 R CB -0.761 29.531 30.300 -0.014 0.000 0.791 160 R HN 0.372 nan 8.270 nan 0.000 0.489 161 S N 0.418 116.113 115.700 -0.009 0.000 2.359 161 S HA -0.138 4.331 4.470 -0.001 0.000 0.223 161 S C 0.835 175.432 174.600 -0.005 0.000 1.039 161 S CA 1.447 59.643 58.200 -0.005 0.000 1.042 161 S CB -0.433 62.768 63.200 0.001 0.000 0.915 161 S HN 0.251 nan 8.310 nan 0.000 0.439 162 R N 1.366 121.863 120.500 -0.005 0.000 2.531 162 R HA 0.345 4.685 4.340 -0.001 0.000 0.260 162 R C -2.421 173.875 176.300 -0.006 0.000 1.144 162 R CA -1.915 54.182 56.100 -0.005 0.000 1.171 162 R CB -0.452 29.846 30.300 -0.004 0.000 1.199 162 R HN 0.172 nan 8.270 nan 0.000 0.594 163 P HA -0.112 nan 4.420 nan 0.000 0.270 163 P C -0.329 176.967 177.300 -0.007 0.000 1.221 163 P CA 0.250 63.346 63.100 -0.006 0.000 0.788 163 P CB 0.452 32.149 31.700 -0.005 0.000 0.904 164 Q N -0.221 119.575 119.800 -0.007 0.000 2.197 164 Q HA -0.071 4.268 4.340 -0.001 0.000 0.207 164 Q C 1.295 177.290 176.000 -0.007 0.000 0.984 164 Q CA 1.571 57.369 55.803 -0.008 0.000 0.869 164 Q CB -0.416 28.318 28.738 -0.008 0.000 0.906 164 Q HN 0.656 nan 8.270 nan 0.000 0.426 165 G N -0.432 108.364 108.800 -0.006 0.000 3.042 165 G HA2 0.670 4.630 3.960 -0.001 0.000 0.278 165 G HA3 0.670 4.630 3.960 -0.001 0.000 0.278 165 G C -1.512 173.384 174.900 -0.006 0.000 1.371 165 G CA -0.861 44.235 45.100 -0.006 0.000 1.009 165 G HN 0.043 nan 8.290 nan 0.000 0.523 166 L N 0.608 121.828 121.223 -0.006 0.000 2.406 166 L HA 0.413 4.753 4.340 -0.001 0.000 0.272 166 L C 0.507 177.374 176.870 -0.005 0.000 0.980 166 L CA -0.713 54.124 54.840 -0.006 0.000 0.831 166 L CB 2.093 44.148 42.059 -0.006 0.000 1.253 166 L HN 0.600 nan 8.230 nan 0.000 0.406 167 T N 0.103 114.654 114.554 -0.005 0.000 2.726 167 T HA 0.048 4.397 4.350 -0.001 0.000 0.294 167 T C 1.209 175.906 174.700 -0.004 0.000 1.013 167 T CA -0.072 62.026 62.100 -0.004 0.000 0.996 167 T CB 0.848 69.713 68.868 -0.004 0.000 1.016 167 T HN 0.719 nan 8.240 nan 0.000 0.529 168 E N 0.569 120.767 120.200 -0.004 0.000 2.118 168 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 168 E C 2.207 178.804 176.600 -0.004 0.000 0.992 168 E CA 1.339 57.736 56.400 -0.004 0.000 0.804 168 E CB -0.359 29.339 29.700 -0.003 0.000 0.741 168 E HN 0.708 nan 8.360 nan 0.000 0.458 169 A N 1.551 124.368 122.820 -0.004 0.000 1.865 169 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 169 A C 1.936 179.517 177.584 -0.005 0.000 1.191 169 A CA 1.668 53.703 52.037 -0.004 0.000 0.623 169 A CB -0.567 18.430 19.000 -0.004 0.000 0.826 169 A HN 0.228 nan 8.150 nan 0.000 0.444 170 E N -1.137 119.060 120.200 -0.005 0.000 2.160 170 E HA -0.265 4.084 4.350 -0.001 0.000 0.195 170 E C 2.142 178.738 176.600 -0.007 0.000 0.991 170 E CA 1.430 57.826 56.400 -0.006 0.000 0.810 170 E CB -0.093 29.603 29.700 -0.006 0.000 0.742 170 E HN 0.687 nan 8.360 nan 0.000 0.466 171 Q N 0.768 120.564 119.800 -0.006 0.000 2.331 171 Q HA -0.051 4.289 4.340 -0.001 0.000 0.203 171 Q C 1.773 177.769 176.000 -0.006 0.000 0.944 171 Q CA 0.985 56.785 55.803 -0.006 0.000 0.892 171 Q CB 0.159 28.893 28.738 -0.005 0.000 0.983 171 Q HN -0.051 nan 8.270 nan 0.000 0.482 172 R N 0.637 121.133 120.500 -0.006 0.000 2.075 172 R HA -0.042 4.297 4.340 -0.001 0.000 0.226 172 R C 1.850 178.145 176.300 -0.007 0.000 1.114 172 R CA 1.722 57.818 56.100 -0.006 0.000 0.972 172 R CB -0.139 30.158 30.300 -0.005 0.000 0.869 172 R HN 0.611 nan 8.270 nan 0.000 0.437 173 E N 0.008 120.203 120.200 -0.008 0.000 2.268 173 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 173 E C 1.730 178.324 176.600 -0.011 0.000 0.995 173 E CA 0.748 57.143 56.400 -0.009 0.000 0.836 173 E CB -0.256 29.439 29.700 -0.008 0.000 0.763 173 E HN 0.299 nan 8.360 nan 0.000 0.491 174 L N 1.022 122.239 121.223 -0.011 0.000 2.056 174 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 174 L C 1.986 178.848 176.870 -0.014 0.000 1.078 174 L CA 1.543 56.375 54.840 -0.013 0.000 0.749 174 L CB -0.276 41.776 42.059 -0.011 0.000 0.901 174 L HN 0.207 nan 8.230 nan 0.000 0.433 175 E N -0.880 119.313 120.200 -0.011 0.000 2.516 175 E HA -0.165 4.184 4.350 -0.001 0.000 0.199 175 E C 1.874 178.467 176.600 -0.012 0.000 1.069 175 E CA 0.148 56.542 56.400 -0.011 0.000 0.876 175 E CB 0.215 29.910 29.700 -0.008 0.000 0.843 175 E HN 0.441 nan 8.360 nan 0.000 0.530 176 Q N 0.559 120.352 119.800 -0.013 0.000 2.304 176 Q HA -0.070 4.269 4.340 -0.001 0.000 0.204 176 Q C 1.253 177.243 176.000 -0.017 0.000 0.936 176 Q CA 0.706 56.501 55.803 -0.013 0.000 0.878 176 Q CB 0.411 29.142 28.738 -0.011 0.000 0.983 176 Q HN 0.425 nan 8.270 nan 0.000 0.516 177 E N -0.671 119.518 120.200 -0.019 0.000 2.382 177 E HA 0.166 4.516 4.350 -0.001 0.000 0.190 177 E C 0.790 177.372 176.600 -0.031 0.000 1.125 177 E CA 0.449 56.835 56.400 -0.024 0.000 0.929 177 E CB 0.280 29.966 29.700 -0.023 0.000 1.053 177 E HN 0.162 nan 8.360 nan 0.000 0.475 178 A N 0.658 123.461 122.820 -0.029 0.000 2.263 178 A HA 0.119 4.439 4.320 -0.001 0.000 0.200 178 A C 1.844 179.410 177.584 -0.030 0.000 1.428 178 A CA -0.049 51.968 52.037 -0.034 0.000 1.050 178 A CB 0.170 19.153 19.000 -0.028 0.000 1.226 178 A HN 0.094 nan 8.150 nan 0.000 0.501 179 K N 0.386 120.773 120.400 -0.022 0.000 2.098 179 K HA 0.046 4.366 4.320 -0.001 0.000 0.203 179 K C 1.027 177.615 176.600 -0.020 0.000 1.051 179 K CA 1.044 57.320 56.287 -0.018 0.000 0.957 179 K CB 0.015 32.507 32.500 -0.012 0.000 0.738 179 K HN 0.364 nan 8.250 nan 0.000 0.447 180 E N 0.653 120.839 120.200 -0.022 0.000 2.476 180 E HA -0.058 4.291 4.350 -0.001 0.000 0.191 180 E C 1.222 177.803 176.600 -0.031 0.000 1.064 180 E CA 0.050 56.436 56.400 -0.023 0.000 0.866 180 E CB 0.468 30.157 29.700 -0.019 0.000 0.952 180 E HN 0.174 nan 8.360 nan 0.000 0.492 181 L N 0.539 121.738 121.223 -0.040 0.000 2.388 181 L HA 0.081 4.420 4.340 -0.001 0.000 0.209 181 L C 2.093 178.922 176.870 -0.068 0.000 1.061 181 L CA 1.265 56.071 54.840 -0.057 0.000 0.834 181 L CB -0.074 41.946 42.059 -0.065 0.000 1.029 181 L HN -0.170 nan 8.230 nan 0.000 0.473 182 K N -0.187 120.179 120.400 -0.057 0.000 2.009 182 K HA -0.198 4.121 4.320 -0.001 0.000 0.210 182 K C 1.826 178.403 176.600 -0.039 0.000 1.049 182 K CA 1.450 57.705 56.287 -0.053 0.000 0.929 182 K CB 0.059 32.541 32.500 -0.030 0.000 0.714 182 K HN 0.088 nan 8.250 nan 0.000 0.440 183 K N 0.264 120.648 120.400 -0.026 0.000 2.286 183 K HA -0.104 4.215 4.320 -0.001 0.000 0.203 183 K C 1.818 178.408 176.600 -0.017 0.000 1.045 183 K CA 0.991 57.268 56.287 -0.016 0.000 0.935 183 K CB -0.128 32.365 32.500 -0.013 0.000 0.737 183 K HN 0.149 nan 8.250 nan 0.000 0.460 184 V N 0.123 120.020 119.914 -0.029 0.000 3.605 184 V HA 0.182 4.302 4.120 -0.001 0.000 0.284 184 V C 0.814 176.887 176.094 -0.034 0.000 1.386 184 V CA -0.158 62.126 62.300 -0.025 0.000 1.053 184 V CB -0.063 31.743 31.823 -0.028 0.000 0.857 184 V HN 0.211 nan 8.190 nan 0.000 0.436 185 M N 1.788 121.351 119.600 -0.062 0.000 2.120 185 M HA 0.269 4.749 4.480 -0.001 0.000 0.354 185 M C -0.494 175.775 176.300 -0.052 0.000 1.287 185 M CA -0.159 55.079 55.300 -0.102 0.000 1.103 185 M CB 0.657 33.121 32.600 -0.227 0.000 1.623 185 M HN 0.071 nan 8.290 nan 0.000 0.471 186 D N 5.338 125.746 120.400 0.014 0.000 2.352 186 D HA 0.137 4.776 4.640 -0.001 0.000 0.245 186 D C 0.574 176.963 176.300 0.150 0.000 1.224 186 D CA 0.017 54.068 54.000 0.084 0.000 0.879 186 D CB 0.575 41.443 40.800 0.113 0.000 1.057 186 D HN 0.693 nan 8.370 nan 0.000 0.491 187 L N 2.584 123.892 121.223 0.142 0.000 2.627 187 L HA -0.014 4.325 4.340 -0.001 0.000 0.233 187 L C 1.653 178.739 176.870 0.361 0.000 1.144 187 L CA 0.216 55.192 54.840 0.228 0.000 0.892 187 L CB -0.260 41.932 42.059 0.221 0.000 1.039 187 L HN 0.311 nan 8.230 nan 0.000 0.442 188 S N -1.187 114.662 115.700 0.249 0.000 2.539 188 S HA 0.378 4.847 4.470 -0.001 0.000 0.221 188 S C 0.371 175.035 174.600 0.108 0.000 0.987 188 S CA -0.370 57.937 58.200 0.178 0.000 0.929 188 S CB 0.143 63.397 63.200 0.089 0.000 0.832 188 S HN 0.200 nan 8.310 nan 0.000 0.492 189 I N 2.033 122.663 120.570 0.101 0.000 2.569 189 I HA 0.561 4.731 4.170 -0.001 0.000 0.290 189 I C -0.924 175.143 176.117 -0.083 0.000 1.088 189 I CA -1.140 60.093 61.300 -0.112 0.000 1.047 189 I CB 2.439 40.206 38.000 -0.390 0.000 1.237 189 I HN 0.110 nan 8.210 nan 0.000 0.421 190 V N 2.640 122.482 119.914 -0.120 0.000 3.130 190 V HA 0.720 4.839 4.120 -0.001 0.000 0.310 190 V C -0.849 175.170 176.094 -0.125 0.000 1.158 190 V CA -0.854 61.291 62.300 -0.258 0.000 1.029 190 V CB 2.400 33.940 31.823 -0.470 0.000 1.057 190 V HN 0.735 nan 8.190 nan 0.000 0.436 191 R N 1.349 121.786 120.500 -0.105 0.000 2.750 191 R HA 0.708 5.048 4.340 -0.001 0.000 0.281 191 R C -1.391 174.838 176.300 -0.119 0.000 0.972 191 R CA -0.869 55.199 56.100 -0.054 0.000 0.912 191 R CB 2.400 32.705 30.300 0.009 0.000 1.187 191 R HN 0.728 nan 8.270 nan 0.000 0.464 192 L N 2.560 123.707 121.223 -0.127 0.000 2.292 192 L HA 0.476 4.815 4.340 -0.001 0.000 0.284 192 L C 0.288 176.918 176.870 -0.401 0.000 1.065 192 L CA -0.373 54.272 54.840 -0.325 0.000 0.806 192 L CB 0.981 42.819 42.059 -0.368 0.000 1.175 192 L HN 0.385 nan 8.230 nan 0.000 0.431 193 R N 3.090 123.275 120.500 -0.526 0.000 2.437 193 R HA 0.497 4.836 4.340 -0.001 0.000 0.310 193 R C -1.629 174.341 176.300 -0.549 0.000 0.955 193 R CA -0.490 55.395 56.100 -0.359 0.000 0.851 193 R CB 0.948 31.149 30.300 -0.166 0.000 1.161 193 R HN 0.331 nan 8.270 nan 0.000 0.446 194 F N 2.295 122.215 119.950 -0.050 0.000 2.375 194 F HA 0.351 4.877 4.527 -0.001 0.000 0.361 194 F C -0.115 175.670 175.800 -0.026 0.000 1.117 194 F CA -0.597 57.381 58.000 -0.036 0.000 1.037 194 F CB 2.238 41.237 39.000 -0.001 0.000 1.192 194 F HN 0.335 nan 8.300 nan 0.000 0.452 195 S N 2.769 118.537 115.700 0.113 0.000 2.520 195 S HA 0.729 5.198 4.470 -0.001 0.000 0.324 195 S C -0.062 174.463 174.600 -0.125 0.000 1.069 195 S CA -0.674 57.511 58.200 -0.024 0.000 1.121 195 S CB 0.997 64.263 63.200 0.110 0.000 0.971 195 S HN 0.684 nan 8.310 nan 0.000 0.463 196 A N 3.061 125.701 122.820 -0.299 0.000 2.304 196 A HA 0.856 5.176 4.320 -0.001 0.000 0.301 196 A C -0.876 176.344 177.584 -0.607 0.000 1.132 196 A CA -0.445 51.455 52.037 -0.229 0.000 0.819 196 A CB 0.205 19.163 19.000 -0.071 0.000 1.094 196 A HN 0.686 nan 8.150 nan 0.000 0.492 197 F N 1.747 121.733 119.950 0.060 0.000 2.659 197 F HA 0.362 4.888 4.527 -0.001 0.000 0.342 197 F C -0.266 175.558 175.800 0.040 0.000 1.168 197 F CA -0.336 57.692 58.000 0.045 0.000 1.003 197 F CB 1.443 40.466 39.000 0.039 0.000 1.267 197 F HN 0.368 nan 8.300 nan 0.000 0.463 198 L N 4.440 125.757 121.223 0.157 0.000 2.380 198 L HA 0.455 4.794 4.340 -0.001 0.000 0.273 198 L C 0.809 177.750 176.870 0.117 0.000 1.138 198 L CA -0.708 54.199 54.840 0.110 0.000 0.832 198 L CB 0.275 42.377 42.059 0.072 0.000 1.124 198 L HN 0.545 nan 8.230 nan 0.000 0.454 207 L N 3.226 124.583 121.223 0.223 0.000 2.315 207 L HA 0.392 4.731 4.340 -0.001 0.000 0.283 207 L C -2.159 174.855 176.870 0.240 0.000 1.089 207 L CA -1.521 53.438 54.840 0.197 0.000 0.833 207 L CB 0.265 42.389 42.059 0.108 0.000 1.170 207 L HN 0.336 nan 8.230 nan 0.000 0.442 208 P HA 0.265 nan 4.420 nan 0.000 0.286 208 P C -0.780 176.415 177.300 -0.176 0.000 1.269 208 P CA -0.322 62.699 63.100 -0.132 0.000 0.787 208 P CB 1.365 33.127 31.700 0.102 0.000 0.920 209 L N 2.837 123.880 121.223 -0.300 0.000 2.379 209 L HA 0.387 4.726 4.340 -0.001 0.000 0.269 209 L C 1.242 178.029 176.870 -0.139 0.000 1.084 209 L CA -1.021 53.733 54.840 -0.143 0.000 0.802 209 L CB 0.850 42.843 42.059 -0.110 0.000 1.175 209 L HN 0.341 nan 8.230 nan 0.000 0.448 210 K N 2.411 122.782 120.400 -0.048 0.000 2.511 210 K HA 0.078 4.397 4.320 -0.001 0.000 0.280 210 K C -2.226 174.362 176.600 -0.021 0.000 1.008 210 K CA -1.206 55.066 56.287 -0.026 0.000 1.050 210 K CB 0.472 32.975 32.500 0.005 0.000 0.889 210 K HN 0.223 nan 8.250 nan 0.000 0.484 211 P HA 0.011 nan 4.420 nan 0.000 0.268 211 P C -1.118 176.215 177.300 0.054 0.000 1.204 211 P CA -0.307 62.802 63.100 0.015 0.000 0.768 211 P CB 0.735 32.443 31.700 0.014 0.000 0.842 212 V N 5.442 125.425 119.914 0.114 0.000 2.357 212 V HA 0.331 4.450 4.120 -0.001 0.000 0.284 212 V C 0.328 176.547 176.094 0.209 0.000 1.018 212 V CA -0.456 61.927 62.300 0.139 0.000 0.841 212 V CB 1.010 32.912 31.823 0.133 0.000 0.991 212 V HN 0.411 nan 8.190 nan 0.000 0.437 213 I N 4.430 125.080 120.570 0.134 0.000 2.353 213 I HA 0.395 4.564 4.170 -0.001 0.000 0.293 213 I C 0.893 177.098 176.117 0.146 0.000 0.992 213 I CA -0.071 61.303 61.300 0.123 0.000 1.268 213 I CB 1.956 39.991 38.000 0.059 0.000 1.387 213 I HN 0.732 nan 8.210 nan 0.000 0.478 214 S N 5.325 121.133 115.700 0.181 0.000 2.661 214 S HA 0.277 4.746 4.470 -0.001 0.000 0.265 214 S C -0.149 174.517 174.600 0.110 0.000 1.225 214 S CA -0.796 57.508 58.200 0.172 0.000 0.986 214 S CB 0.913 64.254 63.200 0.235 0.000 1.008 214 S HN 0.659 nan 8.310 nan 0.000 0.565 215 Q N -0.289 119.571 119.800 0.100 0.000 2.417 215 Q HA 0.434 4.774 4.340 -0.001 0.000 0.241 215 Q C -2.682 173.368 176.000 0.084 0.000 1.008 215 Q CA -1.783 54.075 55.803 0.092 0.000 0.901 215 Q CB -0.927 27.861 28.738 0.083 0.000 1.259 215 Q HN 0.345 nan 8.270 nan 0.000 0.489 216 P HA 0.046 nan 4.420 nan 0.000 0.267 216 P C -0.948 176.371 177.300 0.032 0.000 1.200 216 P CA 0.362 63.453 63.100 -0.015 0.000 0.772 216 P CB 0.419 32.009 31.700 -0.183 0.000 0.855 217 I N 2.617 123.188 120.570 0.003 0.000 2.418 217 I HA 0.283 4.452 4.170 -0.001 0.000 0.287 217 I C 0.465 176.659 176.117 0.130 0.000 1.008 217 I CA -0.592 60.794 61.300 0.143 0.000 1.104 217 I CB 1.033 39.154 38.000 0.200 0.000 1.264 217 I HN 0.324 nan 8.210 nan 0.000 0.438 218 H N 3.591 122.696 119.070 0.058 0.000 2.479 218 H HA 0.179 4.735 4.556 -0.001 0.000 0.335 218 H C -0.898 174.263 175.328 -0.277 0.000 1.142 218 H CA -0.733 55.279 56.048 -0.060 0.000 1.234 218 H CB 2.252 31.963 29.762 -0.084 0.000 1.503 218 H HN 0.467 nan 8.280 nan 0.000 0.510 219 D N 1.367 121.472 120.400 -0.492 0.000 2.338 219 D HA -0.061 4.579 4.640 -0.001 0.000 0.255 219 D C 0.996 177.065 176.300 -0.384 0.000 1.237 219 D CA -0.027 53.414 54.000 -0.931 0.000 0.883 219 D CB 0.724 40.903 40.800 -1.036 0.000 1.087 219 D HN 0.545 nan 8.370 nan 0.000 0.485 220 S N 2.998 118.511 115.700 -0.311 0.000 2.660 220 S HA -0.082 4.387 4.470 -0.001 0.000 0.228 220 S C 1.367 175.882 174.600 -0.140 0.000 0.966 220 S CA 0.318 58.421 58.200 -0.161 0.000 0.940 220 S CB 0.082 63.218 63.200 -0.106 0.000 0.773 220 S HN 0.377 nan 8.310 nan 0.000 0.535 221 K N 1.428 121.726 120.400 -0.170 0.000 2.387 221 K HA 0.333 4.652 4.320 -0.001 0.000 0.197 221 K C 0.681 177.238 176.600 -0.071 0.000 1.127 221 K CA 0.150 56.374 56.287 -0.103 0.000 0.950 221 K CB 0.128 32.569 32.500 -0.099 0.000 1.017 221 K HN 0.238 nan 8.250 nan 0.000 0.519 222 S N 1.740 117.386 115.700 -0.090 0.000 2.552 222 S HA 0.080 4.549 4.470 -0.001 0.000 0.289 222 S C -1.810 172.769 174.600 -0.035 0.000 1.304 222 S CA -1.092 57.085 58.200 -0.037 0.000 1.063 222 S CB 0.609 63.790 63.200 -0.031 0.000 0.848 222 S HN 0.077 nan 8.310 nan 0.000 0.499 223 P HA -0.070 nan 4.420 nan 0.000 0.216 223 P C 1.192 178.470 177.300 -0.038 0.000 1.154 223 P CA 1.463 64.541 63.100 -0.036 0.000 0.865 223 P CB -0.130 31.552 31.700 -0.030 0.000 0.789 224 G N -1.757 107.030 108.800 -0.021 0.000 3.124 224 G HA2 0.214 4.173 3.960 -0.001 0.000 0.212 224 G HA3 0.214 4.173 3.960 -0.001 0.000 0.212 224 G C 0.832 175.716 174.900 -0.027 0.000 1.181 224 G CA 0.583 45.672 45.100 -0.019 0.000 0.803 224 G HN 0.381 nan 8.290 nan 0.000 0.529 225 A N -0.495 122.302 122.820 -0.040 0.000 2.622 225 A HA 0.614 4.934 4.320 -0.001 0.000 0.283 225 A C 0.644 178.184 177.584 -0.073 0.000 0.998 225 A CA -0.006 51.993 52.037 -0.064 0.000 0.985 225 A CB 0.044 19.033 19.000 -0.019 0.000 1.236 225 A HN 0.214 nan 8.150 nan 0.000 0.559 226 S N 0.707 116.370 115.700 -0.062 0.000 2.593 226 S HA 0.256 4.725 4.470 -0.001 0.000 0.269 226 S C 0.129 174.701 174.600 -0.047 0.000 1.334 226 S CA -0.387 57.781 58.200 -0.053 0.000 1.015 226 S CB 0.145 63.319 63.200 -0.042 0.000 0.912 226 S HN 0.461 nan 8.310 nan 0.000 0.541 227 N N 2.617 121.297 118.700 -0.033 0.000 2.452 227 N HA 0.176 4.915 4.740 -0.001 0.000 0.266 227 N C -0.713 174.786 175.510 -0.019 0.000 1.209 227 N CA 0.205 53.240 53.050 -0.025 0.000 0.929 227 N CB -0.031 38.448 38.487 -0.012 0.000 1.063 227 N HN 0.500 nan 8.380 nan 0.000 0.472 228 L N 2.475 123.683 121.223 -0.026 0.000 2.319 228 L HA 0.320 4.659 4.340 -0.001 0.000 0.280 228 L C 0.747 177.612 176.870 -0.008 0.000 1.099 228 L CA -0.010 54.818 54.840 -0.021 0.000 0.828 228 L CB 0.548 42.588 42.059 -0.032 0.000 1.150 228 L HN 0.328 nan 8.230 nan 0.000 0.442 229 K N 4.431 124.833 120.400 0.004 0.000 2.501 229 K HA 0.493 4.812 4.320 -0.001 0.000 0.252 229 K C -1.304 175.310 176.600 0.023 0.000 0.934 229 K CA -0.634 55.662 56.287 0.014 0.000 0.797 229 K CB 2.003 34.515 32.500 0.020 0.000 1.270 229 K HN 0.494 nan 8.250 nan 0.000 0.431 230 I N 3.673 124.256 120.570 0.023 0.000 2.291 230 I HA 0.020 4.189 4.170 -0.001 0.000 0.290 230 I C 1.202 177.344 176.117 0.042 0.000 1.050 230 I CA -0.092 61.228 61.300 0.033 0.000 1.245 230 I CB 1.602 39.620 38.000 0.030 0.000 1.405 230 I HN 0.766 nan 8.210 nan 0.000 0.478 231 S N 7.048 122.779 115.700 0.050 0.000 2.325 231 S HA 0.172 4.641 4.470 -0.001 0.000 0.213 231 S C 0.967 175.598 174.600 0.052 0.000 1.031 231 S CA 0.896 59.125 58.200 0.047 0.000 0.984 231 S CB 0.342 63.572 63.200 0.048 0.000 0.939 231 S HN 0.605 nan 8.310 nan 0.000 0.438 232 R N -0.673 119.866 120.500 0.065 0.000 2.837 232 R HA 0.622 4.961 4.340 -0.001 0.000 0.271 232 R C -1.368 174.990 176.300 0.096 0.000 0.993 232 R CA -0.510 55.632 56.100 0.070 0.000 0.931 232 R CB 1.836 32.174 30.300 0.063 0.000 1.206 232 R HN 0.359 nan 8.270 nan 0.000 0.474 233 M N 0.916 120.576 119.600 0.100 0.000 2.326 233 M HA 0.162 4.641 4.480 -0.001 0.000 0.292 233 M C -0.198 176.169 176.300 0.111 0.000 1.081 233 M CA -0.487 54.893 55.300 0.133 0.000 0.919 233 M CB 2.072 34.765 32.600 0.155 0.000 1.634 233 M HN 0.578 nan 8.290 nan 0.000 0.451 234 D N 2.721 123.193 120.400 0.120 0.000 2.177 234 D HA -0.159 4.480 4.640 -0.001 0.000 0.189 234 D C -0.116 176.212 176.300 0.048 0.000 1.002 234 D CA 1.941 55.982 54.000 0.068 0.000 0.845 234 D CB 0.335 41.175 40.800 0.068 0.000 0.960 234 D HN 0.612 nan 8.370 nan 0.000 0.447 235 K N -2.386 118.069 120.400 0.092 0.000 2.502 235 K HA 0.498 4.817 4.320 -0.001 0.000 0.257 235 K C -0.447 176.260 176.600 0.178 0.000 0.938 235 K CA -0.581 55.759 56.287 0.088 0.000 0.819 235 K CB 1.949 34.489 32.500 0.068 0.000 1.333 235 K HN -0.066 nan 8.250 nan 0.000 0.434 236 T N -1.754 112.833 114.554 0.054 0.000 3.174 236 T HA 0.514 4.863 4.350 -0.001 0.000 0.269 236 T C 0.101 174.506 174.700 -0.491 0.000 1.017 236 T CA -0.094 62.001 62.100 -0.008 0.000 0.899 236 T CB 0.252 69.112 68.868 -0.013 0.000 1.077 236 T HN 0.712 nan 8.240 nan 0.000 0.552 237 A N -0.435 122.023 122.820 -0.604 0.000 2.606 237 A HA 0.980 5.299 4.320 -0.001 0.000 0.293 237 A C -0.205 177.094 177.584 -0.475 0.000 1.082 237 A CA -0.425 51.153 52.037 -0.765 0.000 0.685 237 A CB 1.364 20.322 19.000 -0.070 0.000 1.284 237 A HN 0.901 nan 8.150 nan 0.000 0.408 238 G N -0.783 107.879 108.800 -0.232 0.000 2.488 238 G HA2 0.618 4.577 3.960 -0.001 0.000 0.301 238 G HA3 0.618 4.577 3.960 -0.001 0.000 0.301 238 G C -0.436 174.626 174.900 0.270 0.000 1.339 238 G CA 0.356 45.549 45.100 0.154 0.000 0.803 238 G HN 1.713 nan 8.290 nan 0.000 0.482 239 S N -1.365 114.497 115.700 0.270 0.000 2.603 239 S HA 0.304 4.774 4.470 -0.001 0.000 0.268 239 S C 1.653 176.473 174.600 0.367 0.000 1.317 239 S CA 0.134 58.492 58.200 0.263 0.000 1.012 239 S CB 1.270 64.569 63.200 0.165 0.000 0.926 239 S HN 1.021 nan 8.310 nan 0.000 0.539 240 V N 4.773 124.832 119.914 0.241 0.000 2.594 240 V HA -0.101 4.018 4.120 -0.001 0.000 0.253 240 V C 2.594 178.714 176.094 0.044 0.000 1.069 240 V CA 1.670 64.028 62.300 0.097 0.000 1.082 240 V CB -0.921 30.901 31.823 -0.000 0.000 0.680 240 V HN 0.778 nan 8.190 nan 0.000 0.469 241 R N 0.183 120.738 120.500 0.092 0.000 2.241 241 R HA 0.117 4.456 4.340 -0.001 0.000 0.224 241 R C 1.366 177.725 176.300 0.098 0.000 1.101 241 R CA 0.696 56.837 56.100 0.068 0.000 0.995 241 R CB -0.374 29.967 30.300 0.069 0.000 0.870 241 R HN 0.634 nan 8.270 nan 0.000 0.463 242 G N -1.307 107.603 108.800 0.183 0.000 2.750 242 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.228 242 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.228 242 G C 0.500 175.477 174.900 0.128 0.000 1.367 242 G CA -0.117 45.102 45.100 0.198 0.000 0.871 242 G HN 0.538 nan 8.290 nan 0.000 0.560 243 G N -1.615 107.241 108.800 0.094 0.000 2.157 243 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.239 243 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.239 243 G C 0.059 174.996 174.900 0.061 0.000 0.982 243 G CA 1.048 46.193 45.100 0.075 0.000 0.650 243 G HN 1.183 nan 8.290 nan 0.000 0.527 244 D N 0.966 121.404 120.400 0.063 0.000 2.308 244 D HA 0.327 4.966 4.640 -0.001 0.000 0.251 244 D C 0.514 176.793 176.300 -0.035 0.000 1.127 244 D CA 0.002 54.031 54.000 0.049 0.000 0.876 244 D CB 1.263 42.141 40.800 0.129 0.000 1.176 244 D HN 0.547 nan 8.370 nan 0.000 0.446 245 E N 1.741 121.923 120.200 -0.030 0.000 2.316 245 E HA 0.270 4.619 4.350 -0.001 0.000 0.275 245 E C -1.167 175.357 176.600 -0.126 0.000 1.029 245 E CA -0.501 55.857 56.400 -0.069 0.000 0.871 245 E CB 0.806 30.527 29.700 0.035 0.000 1.022 245 E HN 0.057 nan 8.360 nan 0.000 0.418 246 V N 5.158 124.861 119.914 -0.352 0.000 2.656 246 V HA 0.230 4.349 4.120 -0.001 0.000 0.307 246 V C -1.194 174.866 176.094 -0.056 0.000 1.051 246 V CA -0.858 61.241 62.300 -0.335 0.000 0.893 246 V CB 1.367 32.718 31.823 -0.787 0.000 0.999 246 V HN 0.614 nan 8.190 nan 0.000 0.426 247 Y N 4.616 124.850 120.300 -0.110 0.000 2.593 247 Y HA 0.603 5.152 4.550 -0.001 0.000 0.331 247 Y C -0.188 175.750 175.900 0.064 0.000 0.986 247 Y CA -1.077 57.018 58.100 -0.008 0.000 1.262 247 Y CB 1.489 39.943 38.460 -0.009 0.000 1.098 247 Y HN 0.547 nan 8.280 nan 0.000 0.506 248 L N 4.974 126.336 121.223 0.231 0.000 2.295 248 L HA 0.639 4.978 4.340 -0.001 0.000 0.285 248 L C -1.365 175.584 176.870 0.131 0.000 1.035 248 L CA -0.621 54.346 54.840 0.211 0.000 0.806 248 L CB 0.794 43.025 42.059 0.285 0.000 1.214 248 L HN 0.419 nan 8.230 nan 0.000 0.426 249 L N 5.659 126.954 121.223 0.119 0.000 2.307 249 L HA 0.690 5.029 4.340 -0.001 0.000 0.284 249 L C -0.314 176.612 176.870 0.094 0.000 1.023 249 L CA -0.651 54.254 54.840 0.108 0.000 0.810 249 L CB 1.452 43.574 42.059 0.104 0.000 1.231 249 L HN 0.907 nan 8.230 nan 0.000 0.423 250 C N -1.222 118.142 119.300 0.106 0.000 3.318 250 C HA 0.621 5.080 4.460 -0.001 0.000 0.329 250 C C -0.542 174.547 174.990 0.165 0.000 1.449 250 C CA -1.043 58.031 59.018 0.093 0.000 1.397 250 C CB 1.671 29.437 27.740 0.043 0.000 1.810 250 C HN 0.617 nan 8.230 nan 0.000 0.449 251 D N 0.879 121.357 120.400 0.130 0.000 2.313 251 D HA 0.292 4.931 4.640 -0.001 0.000 0.247 251 D C -0.171 176.199 176.300 0.116 0.000 1.094 251 D CA 0.049 54.163 54.000 0.190 0.000 0.925 251 D CB 0.884 41.744 40.800 0.099 0.000 1.188 251 D HN 0.721 nan 8.370 nan 0.000 0.430 252 K N 0.672 121.123 120.400 0.086 0.000 2.548 252 K HA 0.041 4.360 4.320 -0.001 0.000 0.277 252 K C -0.541 175.949 176.600 -0.183 0.000 1.001 252 K CA 0.246 56.341 56.287 -0.320 0.000 1.102 252 K CB 0.049 32.355 32.500 -0.323 0.000 0.848 252 K HN 0.249 nan 8.250 nan 0.000 0.487 253 V N 0.657 120.438 119.914 -0.222 0.000 3.141 253 V HA 0.428 4.547 4.120 -0.001 0.000 0.312 253 V C -1.165 174.850 176.094 -0.132 0.000 1.157 253 V CA -1.114 61.108 62.300 -0.130 0.000 1.041 253 V CB 1.935 33.700 31.823 -0.096 0.000 1.071 253 V HN 0.814 nan 8.190 nan 0.000 0.441 254 Q N 1.243 120.996 119.800 -0.078 0.000 2.333 254 Q HA 0.360 4.699 4.340 -0.001 0.000 0.265 254 Q C 0.704 176.690 176.000 -0.023 0.000 0.989 254 Q CA -0.640 55.127 55.803 -0.060 0.000 0.842 254 Q CB 2.360 31.071 28.738 -0.046 0.000 1.262 254 Q HN 0.904 nan 8.270 nan 0.000 0.451 255 K N 1.832 122.225 120.400 -0.011 0.000 2.173 255 K HA -0.225 4.094 4.320 -0.001 0.000 0.207 255 K C 0.047 176.684 176.600 0.062 0.000 1.046 255 K CA 1.726 58.042 56.287 0.049 0.000 0.929 255 K CB 0.176 32.704 32.500 0.047 0.000 0.720 255 K HN 0.507 nan 8.250 nan 0.000 0.453 256 D N 0.480 120.890 120.400 0.017 0.000 2.328 256 D HA -0.013 4.626 4.640 -0.001 0.000 0.221 256 D C -0.013 176.278 176.300 -0.015 0.000 1.072 256 D CA 0.487 54.486 54.000 -0.002 0.000 0.850 256 D CB 0.351 41.143 40.800 -0.013 0.000 0.922 256 D HN 0.275 nan 8.370 nan 0.000 0.516 257 D N 0.528 120.924 120.400 -0.006 0.000 2.740 257 D HA 0.156 4.796 4.640 -0.001 0.000 0.301 257 D C -0.926 175.368 176.300 -0.011 0.000 1.408 257 D CA -0.332 53.657 54.000 -0.020 0.000 0.808 257 D CB 0.328 41.113 40.800 -0.025 0.000 1.128 257 D HN -0.050 nan 8.370 nan 0.000 0.465 258 I N 1.071 121.659 120.570 0.030 0.000 2.730 258 I HA 0.448 4.617 4.170 -0.001 0.000 0.298 258 I C -1.419 174.777 176.117 0.133 0.000 1.089 258 I CA -0.655 60.677 61.300 0.053 0.000 1.041 258 I CB 1.753 39.782 38.000 0.047 0.000 1.235 258 I HN 0.047 nan 8.210 nan 0.000 0.423 259 E N 5.783 126.037 120.200 0.090 0.000 2.356 259 E HA 0.608 4.957 4.350 -0.001 0.000 0.275 259 E C -1.834 174.840 176.600 0.124 0.000 0.904 259 E CA -0.946 55.541 56.400 0.145 0.000 0.757 259 E CB 2.080 31.766 29.700 -0.023 0.000 1.232 259 E HN 0.235 nan 8.360 nan 0.000 0.442 260 V N 1.892 121.905 119.914 0.165 0.000 2.294 260 V HA 0.374 4.493 4.120 -0.001 0.000 0.272 260 V C 0.105 176.340 176.094 0.235 0.000 1.027 260 V CA -0.719 61.585 62.300 0.006 0.000 0.823 260 V CB 0.484 32.052 31.823 -0.425 0.000 1.030 260 V HN 0.653 nan 8.190 nan 0.000 0.457 261 R N 4.350 124.979 120.500 0.214 0.000 2.198 261 R HA 0.484 4.824 4.340 -0.001 0.000 0.339 261 R C -1.274 175.109 176.300 0.138 0.000 1.020 261 R CA -0.447 55.773 56.100 0.199 0.000 0.864 261 R CB 0.485 30.944 30.300 0.264 0.000 1.105 261 R HN 0.464 nan 8.270 nan 0.000 0.463 262 F N 5.219 125.094 119.950 -0.124 0.000 2.379 262 F HA 0.377 4.903 4.527 -0.001 0.000 0.332 262 F C -0.062 175.684 175.800 -0.090 0.000 1.096 262 F CA 0.106 58.103 58.000 -0.005 0.000 1.105 262 F CB 0.996 40.015 39.000 0.031 0.000 1.189 262 F HN 0.507 nan 8.300 nan 0.000 0.515 263 Y N -0.737 119.655 120.300 0.154 0.000 2.741 263 Y HA 0.639 5.189 4.550 -0.001 0.000 0.339 263 Y C -1.997 174.195 175.900 0.487 0.000 1.226 263 Y CA -2.061 56.136 58.100 0.161 0.000 1.072 263 Y CB 1.003 39.490 38.460 0.044 0.000 1.331 263 Y HN 0.607 nan 8.280 nan 0.000 0.453 264 E N 0.385 120.893 120.200 0.514 0.000 2.352 264 E HA 0.412 4.762 4.350 -0.001 0.000 0.280 264 E C -2.121 174.747 176.600 0.445 0.000 0.930 264 E CA -1.005 55.644 56.400 0.415 0.000 0.765 264 E CB 2.800 32.762 29.700 0.437 0.000 1.219 264 E HN 0.601 nan 8.360 nan 0.000 0.434 265 D N 2.732 123.361 120.400 0.381 0.000 2.432 265 D HA 0.224 4.863 4.640 -0.001 0.000 0.265 265 D C -0.998 175.429 176.300 0.211 0.000 1.160 265 D CA -0.412 53.767 54.000 0.297 0.000 0.911 265 D CB 0.482 41.458 40.800 0.294 0.000 1.052 265 D HN 0.421 nan 8.370 nan 0.000 0.508 266 D N 0.308 120.816 120.400 0.181 0.000 2.541 266 D HA 0.149 4.788 4.640 -0.001 0.000 0.276 266 D C 1.008 177.371 176.300 0.104 0.000 1.190 266 D CA -0.703 53.374 54.000 0.129 0.000 1.095 266 D CB 0.567 41.436 40.800 0.115 0.000 1.173 266 D HN 0.014 nan 8.370 nan 0.000 0.604 267 E N -0.508 119.738 120.200 0.076 0.000 2.516 267 E HA -0.015 4.335 4.350 -0.001 0.000 0.199 267 E C 0.013 176.647 176.600 0.056 0.000 1.069 267 E CA 0.454 56.889 56.400 0.059 0.000 0.876 267 E CB -0.356 29.370 29.700 0.043 0.000 0.843 267 E HN 0.390 nan 8.360 nan 0.000 0.530 268 N N -0.300 118.441 118.700 0.069 0.000 3.251 268 N HA 0.294 5.034 4.740 -0.001 0.000 0.227 268 N C 0.412 175.981 175.510 0.098 0.000 1.084 268 N CA 0.136 53.222 53.050 0.060 0.000 1.167 268 N CB 0.394 38.897 38.487 0.027 0.000 1.548 268 N HN 0.052 nan 8.380 nan 0.000 0.592 269 G N -0.036 108.851 108.800 0.146 0.000 2.784 269 G HA2 0.056 4.015 3.960 -0.001 0.000 0.686 269 G HA3 0.056 4.015 3.960 -0.001 0.000 0.686 269 G C -1.864 173.207 174.900 0.285 0.000 1.156 269 G CA -0.620 44.614 45.100 0.223 0.000 0.757 269 G HN 0.498 nan 8.290 nan 0.000 0.642 270 W N 3.455 124.849 121.300 0.156 0.000 3.217 270 W HA 0.738 5.398 4.660 -0.001 0.000 0.323 270 W C -0.666 175.972 176.519 0.197 0.000 1.216 270 W CA -0.597 56.843 57.345 0.158 0.000 1.194 270 W CB 1.370 30.990 29.460 0.266 0.000 1.397 270 W HN 1.165 nan 8.180 nan 0.000 0.537 271 Q N 3.668 122.927 119.800 -0.901 0.000 2.418 271 Q HA 0.914 5.253 4.340 -0.001 0.000 0.282 271 Q C -1.696 173.490 176.000 -1.357 0.000 1.044 271 Q CA -1.109 54.062 55.803 -1.053 0.000 0.813 271 Q CB 2.428 30.867 28.738 -0.497 0.000 1.428 271 Q HN 0.885 nan 8.270 nan 0.000 0.402 272 A N 1.141 123.178 122.820 -1.306 0.000 2.599 272 A HA 0.832 5.151 4.320 -0.001 0.000 0.290 272 A C -1.994 174.964 177.584 -1.044 0.000 1.101 272 A CA -0.731 50.750 52.037 -0.927 0.000 0.674 272 A CB 1.380 20.134 19.000 -0.411 0.000 1.277 272 A HN 0.544 nan 8.150 nan 0.000 0.419 273 F N 0.288 120.242 119.950 0.007 0.000 2.540 273 F HA 0.592 5.118 4.527 -0.001 0.000 0.317 273 F C 1.029 176.888 175.800 0.097 0.000 1.104 273 F CA -0.438 57.604 58.000 0.070 0.000 0.913 273 F CB 2.067 41.079 39.000 0.020 0.000 1.170 273 F HN 0.836 nan 8.300 nan 0.000 0.450 274 G N 0.939 109.921 108.800 0.304 0.000 2.432 274 G HA2 0.234 4.193 3.960 -0.001 0.000 0.239 274 G HA3 0.234 4.193 3.960 -0.001 0.000 0.239 274 G C -1.038 174.114 174.900 0.419 0.000 1.291 274 G CA -0.162 45.144 45.100 0.344 0.000 0.863 274 G HN 0.629 nan 8.290 nan 0.000 0.560 275 D N 0.790 121.443 120.400 0.422 0.000 2.232 275 D HA 0.607 5.246 4.640 -0.001 0.000 0.242 275 D C -0.237 176.313 176.300 0.418 0.000 1.093 275 D CA -0.280 53.886 54.000 0.276 0.000 0.845 275 D CB 0.517 41.418 40.800 0.169 0.000 1.124 275 D HN 0.299 nan 8.370 nan 0.000 0.467 276 F N 0.577 120.605 119.950 0.130 0.000 2.773 276 F HA 0.605 5.130 4.527 -0.002 0.000 0.314 276 F C -0.950 174.888 175.800 0.064 0.000 1.160 276 F CA -1.169 56.899 58.000 0.114 0.000 0.920 276 F CB 0.449 39.540 39.000 0.151 0.000 1.323 276 F HN 0.191 nan 8.300 nan 0.000 0.457 277 S N -0.777 115.026 115.700 0.172 0.000 2.739 277 S HA 0.681 5.150 4.470 -0.001 0.000 0.306 277 S C -2.564 172.146 174.600 0.184 0.000 1.115 277 S CA -1.649 56.584 58.200 0.055 0.000 0.985 277 S CB 2.093 65.329 63.200 0.059 0.000 1.133 277 S HN 0.479 nan 8.310 nan 0.000 0.541 278 P HA 0.012 nan 4.420 nan 0.000 0.222 278 P C 1.047 178.417 177.300 0.118 0.000 1.147 278 P CA 1.138 64.309 63.100 0.119 0.000 0.790 278 P CB -0.333 31.397 31.700 0.051 0.000 0.780 279 T N -2.213 112.403 114.554 0.104 0.000 2.995 279 T HA -0.068 4.281 4.350 -0.001 0.000 0.269 279 T C 1.134 175.894 174.700 0.100 0.000 1.091 279 T CA 1.002 63.154 62.100 0.087 0.000 1.128 279 T CB -0.587 68.322 68.868 0.069 0.000 0.891 279 T HN 0.123 nan 8.240 nan 0.000 0.492 280 D N 1.189 121.676 120.400 0.145 0.000 2.323 280 D HA 0.059 4.698 4.640 -0.001 0.000 0.209 280 D C 0.354 176.685 176.300 0.051 0.000 0.973 280 D CA 0.289 54.360 54.000 0.118 0.000 0.874 280 D CB 0.073 41.010 40.800 0.228 0.000 0.930 280 D HN 0.257 nan 8.370 nan 0.000 0.521 281 V N 2.087 122.052 119.914 0.084 0.000 2.339 281 V HA 0.028 4.148 4.120 -0.001 0.000 0.261 281 V C 0.017 176.142 176.094 0.051 0.000 1.058 281 V CA -0.664 61.644 62.300 0.012 0.000 0.897 281 V CB 0.219 32.056 31.823 0.023 0.000 1.052 281 V HN 0.082 nan 8.190 nan 0.000 0.480 282 H N 7.110 126.148 119.070 -0.054 0.000 3.086 282 H HA 0.188 4.743 4.556 -0.001 0.000 0.265 282 H C 0.934 176.264 175.328 0.003 0.000 1.092 282 H CA -0.124 55.908 56.048 -0.025 0.000 1.487 282 H CB 0.064 29.804 29.762 -0.037 0.000 1.514 282 H HN 0.583 nan 8.280 nan 0.000 0.497 283 K N 4.824 125.031 120.400 -0.321 0.000 3.012 283 K HA -0.361 3.958 4.320 -0.001 0.000 0.259 283 K C 0.265 176.724 176.600 -0.235 0.000 0.989 283 K CA 1.238 57.354 56.287 -0.285 0.000 0.728 283 K CB -1.448 30.808 32.500 -0.408 0.000 1.260 283 K HN 1.041 nan 8.250 nan 0.000 0.480 284 Q N -3.869 115.784 119.800 -0.245 0.000 2.305 284 Q HA -0.274 4.065 4.340 -0.001 0.000 0.203 284 Q C 0.043 175.719 176.000 -0.539 0.000 0.663 284 Q CA 2.198 57.761 55.803 -0.401 0.000 1.389 284 Q CB -1.487 26.914 28.738 -0.562 0.000 1.566 284 Q HN 0.590 nan 8.270 nan 0.000 0.755 285 Y N -1.074 119.195 120.300 -0.052 0.000 2.641 285 Y HA 0.646 5.195 4.550 -0.002 0.000 0.248 285 Y C 0.538 176.445 175.900 0.012 0.000 1.170 285 Y CA 0.356 58.444 58.100 -0.020 0.000 1.201 285 Y CB 1.530 39.979 38.460 -0.018 0.000 1.232 285 Y HN 0.260 nan 8.280 nan 0.000 0.537 286 A N 0.363 123.255 122.820 0.119 0.000 2.589 286 A HA 0.782 5.101 4.320 -0.001 0.000 0.296 286 A C -1.549 176.028 177.584 -0.012 0.000 1.062 286 A CA -0.494 51.594 52.037 0.087 0.000 0.686 286 A CB 1.045 20.134 19.000 0.149 0.000 1.282 286 A HN 0.145 nan 8.150 nan 0.000 0.404 287 I N 1.721 122.254 120.570 -0.062 0.000 2.478 287 I HA 0.396 4.565 4.170 -0.001 0.000 0.287 287 I C -0.884 175.185 176.117 -0.079 0.000 1.042 287 I CA -0.970 60.227 61.300 -0.172 0.000 1.067 287 I CB 2.160 39.948 38.000 -0.354 0.000 1.233 287 I HN 0.322 nan 8.210 nan 0.000 0.431 288 V N 7.305 127.131 119.914 -0.147 0.000 2.333 288 V HA 0.450 4.569 4.120 -0.001 0.000 0.274 288 V C -0.428 175.725 176.094 0.099 0.000 1.028 288 V CA -0.367 61.833 62.300 -0.167 0.000 0.851 288 V CB 0.505 32.106 31.823 -0.370 0.000 1.000 288 V HN 0.563 nan 8.190 nan 0.000 0.456 289 F N 3.141 123.096 119.950 0.007 0.000 2.629 289 F HA 0.801 5.328 4.527 -0.001 0.000 0.316 289 F C -0.482 175.402 175.800 0.140 0.000 1.081 289 F CA -1.632 56.443 58.000 0.125 0.000 0.954 289 F CB 1.578 40.662 39.000 0.141 0.000 1.337 289 F HN 0.168 nan 8.300 nan 0.000 0.474 290 R N 1.347 122.003 120.500 0.260 0.000 2.346 290 R HA 0.427 4.767 4.340 -0.001 0.000 0.311 290 R C -0.283 176.148 176.300 0.219 0.000 0.983 290 R CA -0.596 55.563 56.100 0.098 0.000 0.880 290 R CB 1.695 32.065 30.300 0.117 0.000 1.100 290 R HN 0.948 nan 8.270 nan 0.000 0.453 291 T N 1.022 115.590 114.554 0.022 0.000 2.855 291 T HA 0.201 4.550 4.350 -0.001 0.000 0.314 291 T C -1.886 172.776 174.700 -0.062 0.000 1.077 291 T CA -1.098 60.946 62.100 -0.093 0.000 1.095 291 T CB 0.842 69.482 68.868 -0.380 0.000 0.987 291 T HN 0.351 nan 8.240 nan 0.000 0.546 292 P HA 0.446 nan 4.420 nan 0.000 0.283 292 P C -2.808 174.559 177.300 0.111 0.000 1.271 292 P CA -2.402 60.693 63.100 -0.008 0.000 0.841 292 P CB 0.637 32.311 31.700 -0.044 0.000 1.122 293 P HA 0.080 nan 4.420 nan 0.000 0.274 293 P C -0.536 176.752 177.300 -0.020 0.000 1.231 293 P CA 0.038 63.166 63.100 0.048 0.000 0.790 293 P CB 0.344 32.063 31.700 0.031 0.000 0.951 294 Y N 2.551 122.429 120.300 -0.702 0.000 2.299 294 Y HA 0.026 4.575 4.550 -0.002 0.000 0.335 294 Y C 2.349 177.774 175.900 -0.791 0.000 1.287 294 Y CA -0.243 57.132 58.100 -1.208 0.000 1.424 294 Y CB 0.313 37.796 38.460 -1.627 0.000 1.326 294 Y HN 0.504 nan 8.280 nan 0.000 0.567 295 H N 1.145 119.322 119.070 -1.488 0.000 2.395 295 H HA 0.046 4.601 4.556 -0.001 0.000 0.299 295 H C 0.020 174.929 175.328 -0.698 0.000 1.070 295 H CA 0.694 56.193 56.048 -0.915 0.000 1.356 295 H CB 0.237 29.445 29.762 -0.924 0.000 1.401 295 H HN 0.276 nan 8.280 nan 0.000 0.524 296 K N 0.778 120.669 120.400 -0.847 0.000 2.240 296 K HA 0.144 4.463 4.320 -0.001 0.000 0.271 296 K C 0.692 177.152 176.600 -0.234 0.000 1.018 296 K CA -0.535 55.544 56.287 -0.346 0.000 0.874 296 K CB 1.404 33.781 32.500 -0.206 0.000 1.098 296 K HN 0.067 nan 8.250 nan 0.000 0.458 297 M N 2.146 121.668 119.600 -0.130 0.000 2.287 297 M HA 0.005 4.485 4.480 -0.001 0.000 0.266 297 M C 0.653 176.934 176.300 -0.031 0.000 1.079 297 M CA 1.052 56.310 55.300 -0.070 0.000 1.146 297 M CB -0.061 32.509 32.600 -0.051 0.000 1.374 297 M HN 0.372 nan 8.290 nan 0.000 0.435 298 K N 2.560 122.941 120.400 -0.032 0.000 3.322 298 K HA 0.228 4.548 4.320 -0.001 0.000 0.291 298 K C 0.196 176.793 176.600 -0.004 0.000 1.131 298 K CA 0.022 56.300 56.287 -0.014 0.000 1.185 298 K CB -1.388 31.102 32.500 -0.016 0.000 1.338 298 K HN 0.513 nan 8.250 nan 0.000 0.380 299 I N -2.347 118.227 120.570 0.006 0.000 2.496 299 I HA 0.095 4.265 4.170 -0.001 0.000 0.285 299 I C 0.657 176.775 176.117 0.001 0.000 1.080 299 I CA -0.248 61.058 61.300 0.011 0.000 1.404 299 I CB 0.891 38.903 38.000 0.020 0.000 1.403 299 I HN 0.062 nan 8.210 nan 0.000 0.539 300 E N 3.928 124.127 120.200 -0.002 0.000 2.318 300 E HA 0.105 4.454 4.350 -0.001 0.000 0.193 300 E C 0.179 176.775 176.600 -0.007 0.000 0.998 300 E CA 0.344 56.743 56.400 -0.002 0.000 0.859 300 E CB 0.378 30.077 29.700 -0.001 0.000 0.812 300 E HN 0.563 nan 8.360 nan 0.000 0.492 301 R N 0.445 120.930 120.500 -0.026 0.000 2.873 301 R HA 0.427 4.766 4.340 -0.001 0.000 0.264 301 R C -2.678 173.554 176.300 -0.113 0.000 1.026 301 R CA -2.492 53.579 56.100 -0.049 0.000 1.002 301 R CB 0.387 30.657 30.300 -0.050 0.000 1.174 301 R HN -0.157 nan 8.270 nan 0.000 0.488 302 P HA 0.196 nan 4.420 nan 0.000 0.280 302 P C -0.742 176.337 177.300 -0.368 0.000 1.244 302 P CA -0.301 62.549 63.100 -0.417 0.000 0.784 302 P CB 0.836 32.143 31.700 -0.655 0.000 0.913 303 V N 3.137 122.803 119.914 -0.413 0.000 2.581 303 V HA 0.435 4.554 4.120 -0.001 0.000 0.303 303 V C 0.150 176.016 176.094 -0.379 0.000 1.041 303 V CA -0.405 61.667 62.300 -0.380 0.000 0.907 303 V CB 1.989 33.505 31.823 -0.511 0.000 0.994 303 V HN 0.447 nan 8.190 nan 0.000 0.442 304 T N 4.123 118.488 114.554 -0.314 0.000 2.771 304 T HA 0.621 4.970 4.350 -0.001 0.000 0.281 304 T C -0.102 174.403 174.700 -0.324 0.000 0.982 304 T CA -0.391 61.523 62.100 -0.309 0.000 0.978 304 T CB 1.409 70.100 68.868 -0.295 0.000 0.930 304 T HN 0.752 nan 8.240 nan 0.000 0.447 305 V N 0.368 120.135 119.914 -0.244 0.000 3.204 305 V HA 0.864 4.983 4.120 -0.001 0.000 0.316 305 V C -1.041 174.798 176.094 -0.426 0.000 1.160 305 V CA -1.198 60.976 62.300 -0.211 0.000 1.044 305 V CB 1.211 33.211 31.823 0.295 0.000 1.136 305 V HN 0.606 nan 8.190 nan 0.000 0.455 306 F N 1.341 121.127 119.950 -0.274 0.000 2.483 306 F HA 0.864 5.391 4.527 -0.001 0.000 0.329 306 F C -0.000 175.545 175.800 -0.424 0.000 1.064 306 F CA -0.800 56.934 58.000 -0.443 0.000 0.986 306 F CB 1.788 40.279 39.000 -0.849 0.000 1.218 306 F HN 0.772 nan 8.300 nan 0.000 0.484 307 L N 1.078 122.274 121.223 -0.044 0.000 2.434 307 L HA 0.802 5.141 4.340 -0.001 0.000 0.260 307 L C -1.455 175.433 176.870 0.031 0.000 0.983 307 L CA -0.762 53.942 54.840 -0.227 0.000 0.820 307 L CB 2.397 43.910 42.059 -0.911 0.000 1.361 307 L HN 0.770 nan 8.230 nan 0.000 0.410 308 Q N 2.343 122.168 119.800 0.041 0.000 2.462 308 Q HA 0.603 4.942 4.340 -0.001 0.000 0.285 308 Q C -1.887 174.104 176.000 -0.015 0.000 1.035 308 Q CA -1.048 54.776 55.803 0.035 0.000 0.799 308 Q CB 2.564 31.341 28.738 0.065 0.000 1.452 308 Q HN 0.783 nan 8.270 nan 0.000 0.404 309 L N 1.367 122.574 121.223 -0.026 0.000 2.350 309 L HA 0.588 4.927 4.340 -0.001 0.000 0.275 309 L C -0.228 176.630 176.870 -0.020 0.000 1.099 309 L CA -0.395 54.426 54.840 -0.031 0.000 0.808 309 L CB 1.188 43.224 42.059 -0.039 0.000 1.149 309 L HN 0.660 nan 8.230 nan 0.000 0.442 310 K N 2.505 122.899 120.400 -0.009 0.000 2.525 310 K HA 0.398 4.717 4.320 -0.001 0.000 0.254 310 K C -1.305 175.277 176.600 -0.030 0.000 0.934 310 K CA -0.852 55.422 56.287 -0.021 0.000 0.802 310 K CB 1.979 34.479 32.500 -0.000 0.000 1.295 310 K HN 0.571 nan 8.250 nan 0.000 0.433 311 R N 3.353 123.826 120.500 -0.046 0.000 2.221 311 R HA 0.258 4.598 4.340 -0.001 0.000 0.327 311 R C 0.522 176.785 176.300 -0.062 0.000 1.033 311 R CA -0.735 55.335 56.100 -0.049 0.000 0.887 311 R CB 1.111 31.379 30.300 -0.053 0.000 1.057 311 R HN 0.530 nan 8.270 nan 0.000 0.455 312 K N 1.560 121.916 120.400 -0.074 0.000 2.077 312 K HA -0.254 4.065 4.320 -0.001 0.000 0.213 312 K C 1.692 178.246 176.600 -0.076 0.000 1.051 312 K CA 1.805 58.032 56.287 -0.099 0.000 0.929 312 K CB -0.041 32.394 32.500 -0.108 0.000 0.715 312 K HN 0.524 nan 8.250 nan 0.000 0.451 313 R N -0.394 120.073 120.500 -0.056 0.000 2.065 313 R HA -0.034 4.305 4.340 -0.001 0.000 0.224 313 R C 2.592 178.869 176.300 -0.038 0.000 1.161 313 R CA 1.568 57.645 56.100 -0.038 0.000 0.923 313 R CB -1.494 28.793 30.300 -0.023 0.000 0.822 313 R HN 0.366 nan 8.270 nan 0.000 0.437 314 G N -0.024 108.747 108.800 -0.049 0.000 2.469 314 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.220 314 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.220 314 G C 1.045 175.903 174.900 -0.070 0.000 1.136 314 G CA 1.655 46.712 45.100 -0.070 0.000 0.759 314 G HN 0.632 nan 8.290 nan 0.000 0.562 315 G N -0.578 108.184 108.800 -0.064 0.000 2.148 315 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.254 315 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.254 315 G C 0.022 174.880 174.900 -0.071 0.000 0.981 315 G CA 0.476 45.539 45.100 -0.061 0.000 0.670 315 G HN 0.619 nan 8.290 nan 0.000 0.528 316 D N -0.053 120.299 120.400 -0.080 0.000 2.345 316 D HA 0.553 5.192 4.640 -0.001 0.000 0.247 316 D C 0.744 177.002 176.300 -0.071 0.000 1.108 316 D CA 0.727 54.676 54.000 -0.085 0.000 0.894 316 D CB 1.639 42.377 40.800 -0.102 0.000 1.203 316 D HN 0.898 nan 8.370 nan 0.000 0.430 317 V N -0.454 119.420 119.914 -0.068 0.000 3.141 317 V HA 0.817 4.936 4.120 -0.001 0.000 0.312 317 V C -0.057 176.008 176.094 -0.047 0.000 1.157 317 V CA -0.844 61.420 62.300 -0.060 0.000 1.041 317 V CB 1.529 33.304 31.823 -0.080 0.000 1.071 317 V HN 0.588 nan 8.190 nan 0.000 0.441 318 S N 0.218 115.896 115.700 -0.036 0.000 2.738 318 S HA 0.521 4.990 4.470 -0.001 0.000 0.284 318 S C -0.269 174.320 174.600 -0.019 0.000 1.146 318 S CA -0.620 57.566 58.200 -0.023 0.000 0.997 318 S CB 1.065 64.256 63.200 -0.014 0.000 1.081 318 S HN 0.858 nan 8.310 nan 0.000 0.553 319 D N 1.040 121.434 120.400 -0.011 0.000 2.361 319 D HA 0.343 4.982 4.640 -0.001 0.000 0.239 319 D C -0.143 176.161 176.300 0.007 0.000 1.200 319 D CA 0.292 54.286 54.000 -0.011 0.000 0.915 319 D CB 0.853 41.650 40.800 -0.005 0.000 1.170 319 D HN 0.488 nan 8.370 nan 0.000 0.444 320 S N 0.771 116.474 115.700 0.005 0.000 2.541 320 S HA 0.347 4.816 4.470 -0.001 0.000 0.283 320 S C 0.301 174.960 174.600 0.099 0.000 1.196 320 S CA -0.756 57.478 58.200 0.057 0.000 1.062 320 S CB 1.426 64.638 63.200 0.020 0.000 1.009 320 S HN 0.184 nan 8.310 nan 0.000 0.502 321 K N 1.704 122.178 120.400 0.123 0.000 2.303 321 K HA 0.533 4.853 4.320 -0.001 0.000 0.233 321 K C -0.434 176.262 176.600 0.161 0.000 1.046 321 K CA -0.729 55.632 56.287 0.122 0.000 0.895 321 K CB 1.020 33.563 32.500 0.072 0.000 1.220 321 K HN 0.628 nan 8.250 nan 0.000 0.470 322 Q N 0.068 119.930 119.800 0.103 0.000 2.387 322 Q HA 0.555 4.894 4.340 -0.001 0.000 0.273 322 Q C -1.362 174.685 176.000 0.078 0.000 1.089 322 Q CA -0.841 54.978 55.803 0.028 0.000 0.824 322 Q CB 2.356 31.062 28.738 -0.054 0.000 1.367 322 Q HN 0.405 nan 8.270 nan 0.000 0.443 323 F N 0.017 119.883 119.950 -0.141 0.000 2.591 323 F HA 0.465 4.991 4.527 -0.002 0.000 0.309 323 F C -1.188 174.471 175.800 -0.235 0.000 1.098 323 F CA -0.298 57.634 58.000 -0.113 0.000 0.937 323 F CB 2.248 41.270 39.000 0.036 0.000 1.250 323 F HN 0.347 nan 8.300 nan 0.000 0.447 324 T N 4.952 119.032 114.554 -0.790 0.000 2.792 324 T HA 0.380 4.729 4.350 -0.001 0.000 0.280 324 T C -1.279 172.963 174.700 -0.764 0.000 0.990 324 T CA -0.247 61.464 62.100 -0.647 0.000 0.960 324 T CB 0.480 69.029 68.868 -0.531 0.000 0.939 324 T HN 0.319 nan 8.240 nan 0.000 0.439 325 Y N 2.024 122.046 120.300 -0.462 0.000 2.316 325 Y HA 0.417 4.966 4.550 -0.002 0.000 0.331 325 Y C -0.101 175.514 175.900 -0.475 0.000 1.083 325 Y CA -0.617 57.294 58.100 -0.315 0.000 1.206 325 Y CB 0.577 38.837 38.460 -0.334 0.000 1.195 325 Y HN 0.567 nan 8.280 nan 0.000 0.497 326 Y N 4.008 124.331 120.300 0.037 0.000 2.387 326 Y HA 0.386 4.935 4.550 -0.001 0.000 0.336 326 Y C -1.722 174.186 175.900 0.013 0.000 1.067 326 Y CA -2.522 55.569 58.100 -0.014 0.000 1.114 326 Y CB 0.900 39.334 38.460 -0.043 0.000 1.208 326 Y HN 0.518 nan 8.280 nan 0.000 0.458 327 P HA 0.000 nan 4.420 nan 0.000 0.216 327 P CA 0.000 63.142 63.100 0.070 0.000 0.800 327 P CB 0.000 31.739 31.700 0.065 0.000 0.726