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 3gdu_1_B DATA FIRST_RESID 37 DATA SEQUENCE FDSTDETPAS YNLAVRRAAP AVVNVYNRGL NTNSHNQLEI RTLGSGVIMD DATA SEQUENCE QRGYIITNKH VINDADQIIV ALQDGRVFEA LLVGSDSLTD LAVLKINATG DATA SEQUENCE GLPTIPINAR RVPHIGDVVL AIGNPYNLGQ TITQGIISAT GRIXXXXTGR DATA SEQUENCE QNFLQTDASI NPGNXGGALV NSLGELMGIN TLSFDKSNDG ETPEGIGFAI DATA SEQUENCE PFQLATKIMD KLIRDGRVIR GYIGIXXXXX XXXXXXXXXX XXXXGIVVNE DATA SEQUENCE VSPXGPAANA GIQVNDLXIS VDNKPXXXXL ETMAQVAEIR PGSVIPXXXX DATA SEQUENCE XXXXXXTLQV TIQEYPAT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 37 F C 0.000 175.798 175.800 -0.003 0.000 0.967 37 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 37 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 38 D N 1.622 122.124 120.400 0.171 0.000 2.391 38 D HA 0.439 5.079 4.640 0.000 0.000 0.245 38 D C 0.108 176.517 176.300 0.182 0.000 1.069 38 D CA -0.110 53.946 54.000 0.093 0.000 0.831 38 D CB 2.279 43.094 40.800 0.025 0.000 1.204 38 D HN 0.694 nan 8.370 nan 0.000 0.503 39 S N 0.952 116.762 115.700 0.184 0.000 2.540 39 S HA -0.034 4.436 4.470 0.000 0.000 0.218 39 S C 1.697 176.342 174.600 0.074 0.000 0.977 39 S CA 0.442 58.730 58.200 0.146 0.000 0.918 39 S CB -0.213 63.096 63.200 0.181 0.000 0.806 39 S HN 0.549 nan 8.310 nan 0.000 0.496 40 T N 1.899 116.485 114.554 0.054 0.000 2.720 40 T HA -0.241 4.109 4.350 0.000 0.000 0.268 40 T C 1.530 176.245 174.700 0.025 0.000 1.037 40 T CA 1.791 63.909 62.100 0.030 0.000 1.144 40 T CB -0.958 67.921 68.868 0.018 0.000 0.864 40 T HN 0.583 nan 8.240 nan 0.000 0.444 41 D N 1.591 122.007 120.400 0.027 0.000 2.178 41 D HA -0.054 4.586 4.640 0.000 0.000 0.202 41 D C 0.874 177.184 176.300 0.017 0.000 0.974 41 D CA 0.630 54.642 54.000 0.020 0.000 0.841 41 D CB -0.763 40.050 40.800 0.021 0.000 0.953 41 D HN 0.609 nan 8.370 nan 0.000 0.478 42 E N -0.130 120.084 120.200 0.023 0.000 2.408 42 E HA 0.272 4.622 4.350 0.000 0.000 0.259 42 E C -0.398 176.204 176.600 0.004 0.000 1.110 42 E CA 0.295 56.703 56.400 0.013 0.000 0.929 42 E CB 0.644 30.354 29.700 0.017 0.000 0.971 42 E HN -0.031 nan 8.360 nan 0.000 0.438 43 T N 3.168 117.716 114.554 -0.009 0.000 2.807 43 T HA 0.336 4.686 4.350 0.000 0.000 0.279 43 T C -2.182 172.501 174.700 -0.029 0.000 0.993 43 T CA -1.361 60.729 62.100 -0.017 0.000 0.970 43 T CB 1.147 70.001 68.868 -0.022 0.000 0.950 43 T HN 0.343 nan 8.240 nan 0.000 0.441 44 P HA 0.465 nan 4.420 nan 0.000 0.280 44 P C -0.775 176.481 177.300 -0.075 0.000 1.244 44 P CA -0.640 62.435 63.100 -0.041 0.000 0.784 44 P CB 0.538 32.222 31.700 -0.026 0.000 0.913 45 A N 2.166 124.928 122.820 -0.096 0.000 2.526 45 A HA 0.354 4.674 4.320 0.000 0.000 0.267 45 A C 0.550 178.000 177.584 -0.223 0.000 1.095 45 A CA 0.339 52.275 52.037 -0.169 0.000 0.775 45 A CB -0.812 18.092 19.000 -0.160 0.000 1.036 45 A HN 0.568 nan 8.150 nan 0.000 0.510 46 S N 2.103 117.632 115.700 -0.285 0.000 2.547 46 S HA 0.571 5.041 4.470 0.000 0.000 0.281 46 S C -0.517 173.891 174.600 -0.319 0.000 1.118 46 S CA -0.537 57.520 58.200 -0.239 0.000 0.947 46 S CB 0.653 63.797 63.200 -0.093 0.000 1.053 46 S HN 0.515 nan 8.310 nan 0.000 0.482 47 Y N 3.590 123.890 120.300 0.001 0.000 2.583 47 Y HA 0.315 4.865 4.550 0.000 0.000 0.294 47 Y C 2.095 177.994 175.900 -0.001 0.000 1.170 47 Y CA -0.243 57.856 58.100 -0.001 0.000 1.265 47 Y CB -0.193 38.266 38.460 -0.001 0.000 1.119 47 Y HN 0.759 nan 8.280 nan 0.000 0.522 48 N N 0.654 119.404 118.700 0.082 0.000 2.223 48 N HA -0.202 4.538 4.740 0.000 0.000 0.185 48 N C 1.949 177.488 175.510 0.049 0.000 1.016 48 N CA 0.736 53.821 53.050 0.057 0.000 0.863 48 N CB 0.036 38.539 38.487 0.027 0.000 0.983 48 N HN 0.432 nan 8.380 nan 0.000 0.429 49 L N 1.740 122.989 121.223 0.044 0.000 1.971 49 L HA -0.140 4.201 4.340 0.000 0.000 0.215 49 L C 2.425 179.321 176.870 0.043 0.000 1.072 49 L CA 2.183 57.044 54.840 0.036 0.000 0.758 49 L CB -1.107 40.970 42.059 0.030 0.000 0.889 49 L HN 0.185 nan 8.230 nan 0.000 0.433 50 A N -1.323 121.539 122.820 0.069 0.000 1.978 50 A HA -0.158 4.162 4.320 0.000 0.000 0.220 50 A C 2.244 179.849 177.584 0.034 0.000 1.170 50 A CA 2.058 54.125 52.037 0.050 0.000 0.636 50 A CB -1.099 17.941 19.000 0.066 0.000 0.810 50 A HN 0.378 nan 8.150 nan 0.000 0.448 51 V N 0.051 119.993 119.914 0.047 0.000 2.270 51 V HA -0.249 3.871 4.120 0.000 0.000 0.245 51 V C 2.545 178.653 176.094 0.024 0.000 1.043 51 V CA 2.138 64.459 62.300 0.034 0.000 1.014 51 V CB -0.821 31.028 31.823 0.044 0.000 0.645 51 V HN 0.558 nan 8.190 nan 0.000 0.447 52 R N -0.192 120.323 120.500 0.025 0.000 2.159 52 R HA -0.121 4.219 4.340 0.000 0.000 0.237 52 R C 2.434 178.742 176.300 0.014 0.000 1.131 52 R CA 1.211 57.322 56.100 0.019 0.000 0.982 52 R CB -0.318 29.993 30.300 0.017 0.000 0.868 52 R HN 0.509 nan 8.270 nan 0.000 0.453 53 R N 0.001 120.509 120.500 0.012 0.000 2.066 53 R HA 0.071 4.411 4.340 0.000 0.000 0.224 53 R C 2.218 178.517 176.300 -0.001 0.000 1.122 53 R CA 1.230 57.332 56.100 0.004 0.000 0.974 53 R CB -0.087 30.214 30.300 0.001 0.000 0.871 53 R HN 0.162 nan 8.270 nan 0.000 0.435 54 A N 0.889 123.708 122.820 -0.001 0.000 1.901 54 A HA 0.189 4.510 4.320 0.000 0.000 0.210 54 A C 2.289 179.873 177.584 -0.000 0.000 1.208 54 A CA 0.829 52.862 52.037 -0.008 0.000 0.644 54 A CB -0.594 18.397 19.000 -0.016 0.000 0.863 54 A HN 0.303 nan 8.150 nan 0.000 0.454 55 A N 0.861 123.684 122.820 0.005 0.000 1.896 55 A HA -0.157 4.163 4.320 0.000 0.000 0.220 55 A C 0.078 177.670 177.584 0.013 0.000 1.206 55 A CA 2.341 54.384 52.037 0.010 0.000 0.647 55 A CB -1.985 17.024 19.000 0.015 0.000 0.828 55 A HN 0.435 nan 8.150 nan 0.000 0.455 56 P HA -0.064 nan 4.420 nan 0.000 0.223 56 P C 1.240 178.553 177.300 0.021 0.000 1.144 56 P CA 1.642 64.755 63.100 0.021 0.000 0.783 56 P CB -0.061 31.651 31.700 0.020 0.000 0.771 57 A N -1.282 121.545 122.820 0.012 0.000 2.132 57 A HA 0.098 4.418 4.320 0.000 0.000 0.213 57 A C 0.896 178.485 177.584 0.008 0.000 1.154 57 A CA 0.315 52.357 52.037 0.009 0.000 0.753 57 A CB -0.476 18.525 19.000 0.002 0.000 0.826 57 A HN 0.008 nan 8.150 nan 0.000 0.469 58 V N 1.823 121.741 119.914 0.007 0.000 2.488 58 V HA 0.387 4.507 4.120 0.000 0.000 0.277 58 V C 0.258 176.355 176.094 0.006 0.000 1.046 58 V CA -0.336 61.965 62.300 0.002 0.000 0.986 58 V CB 0.738 32.559 31.823 -0.004 0.000 0.989 58 V HN 0.358 nan 8.190 nan 0.000 0.475 59 V N 2.205 122.119 119.914 -0.000 0.000 2.881 59 V HA 0.688 4.808 4.120 0.000 0.000 0.316 59 V C -0.301 175.772 176.094 -0.036 0.000 1.070 59 V CA -1.134 61.171 62.300 0.009 0.000 0.976 59 V CB 2.128 33.969 31.823 0.029 0.000 1.038 59 V HN 0.709 nan 8.190 nan 0.000 0.446 60 N N 1.676 120.351 118.700 -0.041 0.000 2.414 60 N HA 0.498 5.239 4.740 0.000 0.000 0.256 60 N C -0.532 174.788 175.510 -0.316 0.000 1.029 60 N CA -0.180 52.750 53.050 -0.200 0.000 0.948 60 N CB 1.373 39.769 38.487 -0.153 0.000 1.102 60 N HN 0.663 nan 8.380 nan 0.000 0.496 61 V N 3.262 122.951 119.914 -0.375 0.000 2.509 61 V HA 0.295 4.415 4.120 0.000 0.000 0.284 61 V C -0.620 175.192 176.094 -0.469 0.000 1.047 61 V CA -0.445 61.689 62.300 -0.275 0.000 0.952 61 V CB 0.149 31.881 31.823 -0.152 0.000 0.988 61 V HN 0.492 nan 8.190 nan 0.000 0.469 62 Y N 2.983 123.287 120.300 0.007 0.000 2.363 62 Y HA 0.352 4.902 4.550 0.000 0.000 0.325 62 Y C 0.451 176.355 175.900 0.005 0.000 0.984 62 Y CA -0.781 57.323 58.100 0.007 0.000 1.248 62 Y CB 1.127 39.594 38.460 0.012 0.000 1.116 62 Y HN 0.603 nan 8.280 nan 0.000 0.470 63 N N 4.509 123.274 118.700 0.108 0.000 2.399 63 N HA 0.132 4.873 4.740 0.000 0.000 0.259 63 N C -0.770 174.792 175.510 0.086 0.000 1.160 63 N CA 0.062 53.156 53.050 0.072 0.000 0.946 63 N CB 0.264 38.771 38.487 0.033 0.000 1.156 63 N HN 0.683 nan 8.380 nan 0.000 0.489 64 R N 1.719 122.265 120.500 0.076 0.000 2.562 64 R HA 0.673 5.013 4.340 0.000 0.000 0.298 64 R C -0.142 176.182 176.300 0.040 0.000 0.961 64 R CA -0.948 55.187 56.100 0.058 0.000 0.881 64 R CB 1.892 32.223 30.300 0.051 0.000 1.159 64 R HN 0.554 nan 8.270 nan 0.000 0.450 65 G N 2.579 111.398 108.800 0.033 0.000 2.638 65 G HA2 0.420 4.380 3.960 0.000 0.000 0.302 65 G HA3 0.420 4.380 3.960 0.000 0.000 0.302 65 G C -0.742 174.171 174.900 0.022 0.000 1.365 65 G CA -0.856 44.260 45.100 0.026 0.000 0.987 65 G HN 0.356 nan 8.290 nan 0.000 0.495 66 L N 1.559 122.794 121.223 0.019 0.000 2.490 66 L HA 0.089 4.429 4.340 0.000 0.000 0.274 66 L C 0.559 177.438 176.870 0.016 0.000 1.201 66 L CA -0.674 54.177 54.840 0.018 0.000 0.869 66 L CB 0.464 42.533 42.059 0.017 0.000 1.123 66 L HN 0.446 nan 8.230 nan 0.000 0.484 67 N N 1.865 120.576 118.700 0.017 0.000 2.508 67 N HA -0.008 4.733 4.740 0.000 0.000 0.253 67 N C 1.134 176.643 175.510 -0.002 0.000 1.145 67 N CA 0.079 53.134 53.050 0.009 0.000 0.973 67 N CB 0.842 39.336 38.487 0.012 0.000 1.305 67 N HN 0.716 nan 8.380 nan 0.000 0.506 68 T N 0.566 115.117 114.554 -0.006 0.000 2.833 68 T HA -0.105 4.246 4.350 0.000 0.000 0.269 68 T C 1.347 176.023 174.700 -0.040 0.000 1.054 68 T CA 0.830 62.920 62.100 -0.016 0.000 1.135 68 T CB -0.029 68.833 68.868 -0.010 0.000 0.869 68 T HN 0.323 nan 8.240 nan 0.000 0.466 69 N N 1.442 120.119 118.700 -0.038 0.000 2.120 69 N HA -0.041 4.699 4.740 0.000 0.000 0.188 69 N C 1.892 177.341 175.510 -0.101 0.000 1.024 69 N CA 1.353 54.370 53.050 -0.054 0.000 0.852 69 N CB -0.406 38.061 38.487 -0.033 0.000 1.003 69 N HN 0.531 nan 8.380 nan 0.000 0.424 70 S N -0.516 115.122 115.700 -0.104 0.000 2.970 70 S HA 0.104 4.574 4.470 0.000 0.000 0.165 70 S C 0.547 174.946 174.600 -0.334 0.000 0.813 70 S CA -0.069 58.017 58.200 -0.189 0.000 1.195 70 S CB 0.018 63.187 63.200 -0.051 0.000 0.633 70 S HN 0.270 nan 8.310 nan 0.000 0.543 71 H N 1.096 120.168 119.070 0.003 0.000 2.549 71 H HA 0.419 4.975 4.556 0.000 0.000 0.253 71 H C -0.263 175.066 175.328 0.001 0.000 1.170 71 H CA -0.119 55.930 56.048 0.002 0.000 0.943 71 H CB -0.054 29.709 29.762 0.001 0.000 1.849 71 H HN 0.489 nan 8.280 nan 0.000 0.603 72 N N 1.319 120.062 118.700 0.071 0.000 2.800 72 N HA -0.155 4.585 4.740 0.000 0.000 0.250 72 N C 0.413 175.951 175.510 0.047 0.000 1.078 72 N CA 0.664 53.744 53.050 0.049 0.000 0.804 72 N CB -0.646 37.870 38.487 0.048 0.000 1.135 72 N HN 0.623 nan 8.380 nan 0.000 0.565 73 Q N 0.737 120.572 119.800 0.058 0.000 2.337 73 Q HA 0.180 4.521 4.340 0.000 0.000 0.270 73 Q C 0.347 176.363 176.000 0.026 0.000 1.002 73 Q CA 0.097 55.925 55.803 0.041 0.000 0.888 73 Q CB 0.906 29.672 28.738 0.046 0.000 1.222 73 Q HN 0.421 nan 8.270 nan 0.000 0.400 74 L N 2.794 124.027 121.223 0.016 0.000 2.462 74 L HA 0.122 4.462 4.340 0.000 0.000 0.272 74 L C 0.456 177.332 176.870 0.011 0.000 1.166 74 L CA 0.559 55.406 54.840 0.012 0.000 0.880 74 L CB 0.290 42.351 42.059 0.003 0.000 1.142 74 L HN 0.696 nan 8.230 nan 0.000 0.473 75 E N 4.089 124.300 120.200 0.017 0.000 2.393 75 E HA 0.429 4.779 4.350 0.000 0.000 0.273 75 E C -1.007 175.613 176.600 0.033 0.000 0.918 75 E CA -0.912 55.501 56.400 0.021 0.000 0.773 75 E CB 2.517 32.232 29.700 0.025 0.000 1.275 75 E HN 0.419 nan 8.360 nan 0.000 0.451 76 I N 3.009 123.605 120.570 0.044 0.000 2.278 76 I HA 0.130 4.300 4.170 0.000 0.000 0.296 76 I C 1.521 177.680 176.117 0.071 0.000 1.121 76 I CA -0.084 61.262 61.300 0.077 0.000 1.267 76 I CB 0.016 38.085 38.000 0.116 0.000 1.447 76 I HN 0.348 nan 8.210 nan 0.000 0.509 77 R N 2.976 123.513 120.500 0.061 0.000 2.073 77 R HA -0.009 4.331 4.340 0.000 0.000 0.234 77 R C 0.092 176.426 176.300 0.056 0.000 1.134 77 R CA 1.079 57.210 56.100 0.051 0.000 0.952 77 R CB -0.186 30.139 30.300 0.042 0.000 0.850 77 R HN 0.529 nan 8.270 nan 0.000 0.433 78 T N 0.899 115.490 114.554 0.060 0.000 2.923 78 T HA 0.477 4.827 4.350 0.000 0.000 0.311 78 T C -1.330 173.394 174.700 0.041 0.000 1.183 78 T CA -0.885 61.243 62.100 0.047 0.000 1.020 78 T CB 2.211 71.097 68.868 0.031 0.000 1.165 78 T HN 0.097 nan 8.240 nan 0.000 0.482 79 L N -0.259 120.970 121.223 0.011 0.000 2.385 79 L HA 1.065 5.406 4.340 0.000 0.000 0.273 79 L C -0.044 176.748 176.870 -0.131 0.000 0.990 79 L CA -0.285 54.512 54.840 -0.071 0.000 0.821 79 L CB 1.591 43.636 42.059 -0.024 0.000 1.279 79 L HN 0.835 nan 8.230 nan 0.000 0.412 80 G N 0.955 109.634 108.800 -0.201 0.000 3.166 80 G HA2 0.785 4.746 3.960 0.000 0.000 0.267 80 G HA3 0.785 4.746 3.960 0.000 0.000 0.267 80 G C -1.328 173.450 174.900 -0.203 0.000 1.256 80 G CA -0.572 44.421 45.100 -0.177 0.000 0.859 80 G HN 0.712 nan 8.290 nan 0.000 0.590 81 S N -2.188 113.425 115.700 -0.146 0.000 2.715 81 S HA 0.889 5.359 4.470 0.000 0.000 0.307 81 S C -0.138 174.410 174.600 -0.087 0.000 1.119 81 S CA -0.009 58.119 58.200 -0.119 0.000 0.937 81 S CB 1.810 64.962 63.200 -0.080 0.000 1.150 81 S HN 1.264 nan 8.310 nan 0.000 0.521 82 G N -0.285 108.480 108.800 -0.058 0.000 2.690 82 G HA2 0.618 4.579 3.960 0.000 0.000 0.291 82 G HA3 0.618 4.579 3.960 0.000 0.000 0.291 82 G C -2.000 172.892 174.900 -0.012 0.000 1.403 82 G CA -0.485 44.596 45.100 -0.031 0.000 0.864 82 G HN 0.611 nan 8.290 nan 0.000 0.480 83 V N 1.259 121.174 119.914 0.002 0.000 2.483 83 V HA 0.367 4.487 4.120 0.000 0.000 0.297 83 V C -0.020 176.083 176.094 0.015 0.000 1.027 83 V CA -0.575 61.730 62.300 0.009 0.000 0.855 83 V CB 1.466 33.299 31.823 0.017 0.000 0.995 83 V HN 0.664 nan 8.190 nan 0.000 0.424 84 I N 5.908 126.483 120.570 0.009 0.000 2.436 84 I HA 0.112 4.282 4.170 0.000 0.000 0.289 84 I C 1.179 177.309 176.117 0.021 0.000 1.083 84 I CA 0.075 61.380 61.300 0.008 0.000 1.372 84 I CB 0.951 38.944 38.000 -0.010 0.000 1.408 84 I HN 0.611 nan 8.210 nan 0.000 0.516 85 M N 3.884 123.510 119.600 0.044 0.000 2.466 85 M HA 0.117 4.598 4.480 0.000 0.000 0.265 85 M C 0.074 176.404 176.300 0.050 0.000 1.122 85 M CA 0.786 56.116 55.300 0.049 0.000 1.157 85 M CB -0.923 31.714 32.600 0.061 0.000 1.352 85 M HN 0.640 nan 8.290 nan 0.000 0.464 86 D N -1.934 118.507 120.400 0.069 0.000 2.583 86 D HA 0.225 4.865 4.640 0.000 0.000 0.248 86 D C 0.130 176.456 176.300 0.043 0.000 1.209 86 D CA -0.577 53.462 54.000 0.064 0.000 0.848 86 D CB 0.605 41.461 40.800 0.093 0.000 1.431 86 D HN -0.074 nan 8.370 nan 0.000 0.436 87 Q N -0.522 119.294 119.800 0.028 0.000 2.297 87 Q HA -0.076 4.264 4.340 0.000 0.000 0.208 87 Q C 1.529 177.515 176.000 -0.024 0.000 0.981 87 Q CA 1.092 56.894 55.803 -0.001 0.000 0.876 87 Q CB -0.080 28.661 28.738 0.005 0.000 0.921 87 Q HN 0.374 nan 8.270 nan 0.000 0.446 88 R N -0.494 120.014 120.500 0.013 0.000 2.189 88 R HA -0.060 4.280 4.340 0.000 0.000 0.223 88 R C 1.120 177.287 176.300 -0.221 0.000 1.092 88 R CA 0.826 56.902 56.100 -0.041 0.000 0.989 88 R CB 0.033 30.407 30.300 0.124 0.000 0.876 88 R HN 0.412 nan 8.270 nan 0.000 0.457 89 G N -0.642 108.047 108.800 -0.185 0.000 2.138 89 G HA2 -0.251 3.709 3.960 0.000 0.000 0.193 89 G HA3 -0.251 3.709 3.960 0.000 0.000 0.193 89 G C -0.469 174.254 174.900 -0.296 0.000 0.998 89 G CA -0.657 44.278 45.100 -0.276 0.000 0.668 89 G HN 0.270 nan 8.290 nan 0.000 0.516 90 Y N 0.380 120.643 120.300 -0.062 0.000 2.436 90 Y HA 0.575 5.125 4.550 0.000 0.000 0.343 90 Y C 1.215 177.093 175.900 -0.037 0.000 1.008 90 Y CA -0.339 57.735 58.100 -0.043 0.000 1.241 90 Y CB 0.567 39.011 38.460 -0.027 0.000 1.153 90 Y HN 0.151 nan 8.280 nan 0.000 0.521 91 I N 5.128 125.751 120.570 0.089 0.000 2.377 91 I HA 0.328 4.498 4.170 0.000 0.000 0.293 91 I C -0.269 175.881 176.117 0.055 0.000 0.987 91 I CA -0.638 60.689 61.300 0.046 0.000 1.185 91 I CB 1.478 39.480 38.000 0.003 0.000 1.341 91 I HN 0.456 nan 8.210 nan 0.000 0.455 92 I N 4.619 125.215 120.570 0.044 0.000 2.440 92 I HA 0.394 4.564 4.170 0.000 0.000 0.294 92 I C 0.295 176.423 176.117 0.018 0.000 0.995 92 I CA 0.179 61.501 61.300 0.037 0.000 1.306 92 I CB 1.846 39.872 38.000 0.044 0.000 1.407 92 I HN 0.603 nan 8.210 nan 0.000 0.501 93 T N 4.102 118.662 114.554 0.010 0.000 2.665 93 T HA 0.304 4.654 4.350 0.000 0.000 0.303 93 T C -1.088 173.600 174.700 -0.020 0.000 1.334 93 T CA -0.750 61.340 62.100 -0.018 0.000 1.011 93 T CB 1.242 70.084 68.868 -0.044 0.000 1.573 93 T HN 0.624 nan 8.240 nan 0.000 0.492 94 N N 1.503 120.158 118.700 -0.075 0.000 2.499 94 N HA 0.278 5.018 4.740 0.000 0.000 0.281 94 N C 1.053 176.494 175.510 -0.115 0.000 1.098 94 N CA -0.561 52.440 53.050 -0.082 0.000 0.979 94 N CB 1.189 39.554 38.487 -0.203 0.000 1.121 94 N HN 0.494 nan 8.380 nan 0.000 0.466 95 K N 1.574 121.971 120.400 -0.004 0.000 2.097 95 K HA -0.204 4.116 4.320 0.000 0.000 0.206 95 K C 1.656 178.258 176.600 0.004 0.000 1.049 95 K CA 1.194 57.487 56.287 0.010 0.000 0.933 95 K CB -0.077 32.454 32.500 0.052 0.000 0.717 95 K HN 0.711 nan 8.250 nan 0.000 0.442 96 H N -0.967 118.116 119.070 0.022 0.000 2.559 96 H HA -0.008 4.548 4.556 0.000 0.000 0.273 96 H C 1.439 176.773 175.328 0.010 0.000 1.000 96 H CA 0.707 56.765 56.048 0.016 0.000 1.195 96 H CB 0.060 29.833 29.762 0.018 0.000 1.368 96 H HN 0.003 nan 8.280 nan 0.000 0.592 97 V N 1.564 121.217 119.914 -0.435 0.000 2.878 97 V HA -0.094 4.026 4.120 0.000 0.000 0.250 97 V C 1.992 178.015 176.094 -0.117 0.000 1.075 97 V CA 1.164 63.280 62.300 -0.308 0.000 1.096 97 V CB -0.110 31.502 31.823 -0.352 0.000 0.724 97 V HN 0.490 nan 8.190 nan 0.000 0.467 98 I N -3.189 117.334 120.570 -0.079 0.000 4.082 98 I HA 0.368 4.538 4.170 0.000 0.000 0.337 98 I C 0.419 176.535 176.117 -0.001 0.000 1.352 98 I CA -0.627 60.657 61.300 -0.028 0.000 1.097 98 I CB -0.611 37.377 38.000 -0.021 0.000 1.048 98 I HN -0.049 nan 8.210 nan 0.000 0.393 99 N N 2.864 121.568 118.700 0.007 0.000 2.454 99 N HA -0.032 4.709 4.740 0.000 0.000 0.254 99 N C 0.137 175.661 175.510 0.023 0.000 1.228 99 N CA 0.772 53.835 53.050 0.023 0.000 0.900 99 N CB 0.055 38.566 38.487 0.040 0.000 1.089 99 N HN 0.208 nan 8.380 nan 0.000 0.449 100 D N -1.440 118.972 120.400 0.021 0.000 2.911 100 D HA -0.195 4.445 4.640 0.000 0.000 0.227 100 D C -0.516 175.796 176.300 0.021 0.000 1.164 100 D CA 0.817 54.829 54.000 0.020 0.000 0.782 100 D CB -1.253 39.560 40.800 0.021 0.000 1.094 100 D HN 0.611 nan 8.370 nan 0.000 0.425 101 A N 0.508 123.341 122.820 0.021 0.000 2.302 101 A HA 0.283 4.603 4.320 0.000 0.000 0.295 101 A C 1.159 178.757 177.584 0.023 0.000 1.235 101 A CA -0.343 51.709 52.037 0.025 0.000 0.876 101 A CB 0.618 19.633 19.000 0.025 0.000 1.133 101 A HN -0.083 nan 8.150 nan 0.000 0.533 102 D N 0.670 121.084 120.400 0.024 0.000 2.224 102 D HA -0.029 4.611 4.640 0.000 0.000 0.205 102 D C 0.622 176.936 176.300 0.024 0.000 0.965 102 D CA 1.418 55.431 54.000 0.021 0.000 0.852 102 D CB 0.368 41.180 40.800 0.020 0.000 0.947 102 D HN 0.745 nan 8.370 nan 0.000 0.494 103 Q N 0.011 119.829 119.800 0.031 0.000 2.320 103 Q HA 0.404 4.744 4.340 0.000 0.000 0.272 103 Q C -1.690 174.339 176.000 0.050 0.000 1.023 103 Q CA -0.448 55.377 55.803 0.036 0.000 0.855 103 Q CB 1.868 30.626 28.738 0.033 0.000 1.367 103 Q HN -0.064 nan 8.270 nan 0.000 0.406 104 I N 4.783 125.385 120.570 0.053 0.000 2.359 104 I HA 0.328 4.499 4.170 0.000 0.000 0.284 104 I C -0.526 175.646 176.117 0.092 0.000 1.018 104 I CA -0.724 60.615 61.300 0.066 0.000 1.173 104 I CB 1.000 39.027 38.000 0.045 0.000 1.326 104 I HN 0.459 nan 8.210 nan 0.000 0.462 105 I N 7.302 127.953 120.570 0.136 0.000 2.315 105 I HA 0.287 4.457 4.170 0.000 0.000 0.291 105 I C 0.112 176.369 176.117 0.233 0.000 1.006 105 I CA -0.634 60.769 61.300 0.171 0.000 1.265 105 I CB 1.550 39.642 38.000 0.153 0.000 1.387 105 I HN 0.132 nan 8.210 nan 0.000 0.475 106 V N 6.251 126.288 119.914 0.206 0.000 2.370 106 V HA 0.639 4.760 4.120 0.000 0.000 0.283 106 V C 0.405 176.650 176.094 0.251 0.000 1.023 106 V CA -0.637 61.784 62.300 0.201 0.000 0.857 106 V CB 1.495 33.414 31.823 0.160 0.000 0.985 106 V HN 0.859 nan 8.190 nan 0.000 0.443 107 A N 6.137 129.101 122.820 0.240 0.000 2.303 107 A HA 0.854 5.174 4.320 0.000 0.000 0.320 107 A C -0.920 176.762 177.584 0.164 0.000 1.192 107 A CA -0.486 51.679 52.037 0.213 0.000 0.821 107 A CB 0.742 19.915 19.000 0.289 0.000 1.188 107 A HN 0.648 nan 8.150 nan 0.000 0.492 108 L N 1.568 122.887 121.223 0.159 0.000 2.379 108 L HA 0.319 4.659 4.340 0.000 0.000 0.269 108 L C 1.463 178.386 176.870 0.089 0.000 1.084 108 L CA 0.024 54.941 54.840 0.130 0.000 0.802 108 L CB 0.821 42.983 42.059 0.172 0.000 1.175 108 L HN 0.725 nan 8.230 nan 0.000 0.448 109 Q N 0.941 120.783 119.800 0.069 0.000 2.364 109 Q HA -0.142 4.198 4.340 0.000 0.000 0.209 109 Q C 0.781 176.809 176.000 0.046 0.000 0.977 109 Q CA 0.875 56.710 55.803 0.054 0.000 0.885 109 Q CB -0.398 28.365 28.738 0.042 0.000 0.941 109 Q HN 0.801 nan 8.270 nan 0.000 0.464 110 D N -1.228 119.204 120.400 0.052 0.000 2.336 110 D HA 0.099 4.740 4.640 0.000 0.000 0.229 110 D C 1.208 177.526 176.300 0.030 0.000 1.061 110 D CA 0.762 54.787 54.000 0.042 0.000 0.875 110 D CB 0.046 40.876 40.800 0.050 0.000 0.904 110 D HN 0.220 nan 8.370 nan 0.000 0.525 111 G N 0.161 108.979 108.800 0.029 0.000 2.345 111 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 111 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 111 G C 0.485 175.369 174.900 -0.026 0.000 1.058 111 G CA -0.174 44.928 45.100 0.004 0.000 0.632 111 G HN 0.440 nan 8.290 nan 0.000 0.508 112 R N 0.292 120.772 120.500 -0.032 0.000 2.638 112 R HA 0.379 4.719 4.340 0.000 0.000 0.268 112 R C -0.349 175.826 176.300 -0.209 0.000 1.006 112 R CA 0.740 56.743 56.100 -0.162 0.000 1.088 112 R CB 0.730 30.972 30.300 -0.097 0.000 0.950 112 R HN 0.198 nan 8.270 nan 0.000 0.419 113 V N 4.725 124.370 119.914 -0.448 0.000 2.577 113 V HA 0.445 4.565 4.120 0.000 0.000 0.303 113 V C -0.864 174.919 176.094 -0.518 0.000 1.042 113 V CA -0.631 61.495 62.300 -0.290 0.000 0.872 113 V CB 1.475 33.210 31.823 -0.146 0.000 0.998 113 V HN 0.515 nan 8.190 nan 0.000 0.423 114 F N 1.361 121.325 119.950 0.022 0.000 2.561 114 F HA 0.518 5.045 4.527 0.000 0.000 0.321 114 F C 0.347 176.157 175.800 0.016 0.000 1.065 114 F CA -0.832 57.175 58.000 0.010 0.000 0.934 114 F CB 1.913 40.913 39.000 -0.000 0.000 1.215 114 F HN 0.459 nan 8.300 nan 0.000 0.471 115 E N 1.774 122.090 120.200 0.195 0.000 1.963 115 E HA 0.542 4.892 4.350 0.000 0.000 0.274 115 E C -0.727 175.936 176.600 0.106 0.000 1.061 115 E CA -0.519 55.952 56.400 0.118 0.000 0.847 115 E CB 0.562 30.305 29.700 0.072 0.000 1.083 115 E HN 0.698 nan 8.360 nan 0.000 0.402 116 A N 4.341 127.217 122.820 0.093 0.000 2.440 116 A HA 0.253 4.574 4.320 0.000 0.000 0.251 116 A C -0.462 177.138 177.584 0.027 0.000 1.089 116 A CA -0.489 51.575 52.037 0.045 0.000 0.779 116 A CB 0.376 19.399 19.000 0.038 0.000 1.022 116 A HN 0.665 nan 8.150 nan 0.000 0.492 117 L N 2.685 123.911 121.223 0.004 0.000 2.312 117 L HA 0.527 4.867 4.340 0.000 0.000 0.281 117 L C -0.313 176.567 176.870 0.016 0.000 1.070 117 L CA -0.616 54.229 54.840 0.008 0.000 0.805 117 L CB 1.308 43.365 42.059 -0.002 0.000 1.174 117 L HN 0.602 nan 8.230 nan 0.000 0.434 118 L N 6.034 127.271 121.223 0.023 0.000 2.385 118 L HA 0.202 4.542 4.340 0.000 0.000 0.285 118 L C 0.699 177.592 176.870 0.039 0.000 1.125 118 L CA 0.478 55.335 54.840 0.028 0.000 0.890 118 L CB 0.524 42.596 42.059 0.022 0.000 1.251 118 L HN 0.678 nan 8.230 nan 0.000 0.445 119 V N 4.378 124.330 119.914 0.063 0.000 2.407 119 V HA 0.164 4.285 4.120 0.000 0.000 0.248 119 V C 1.310 177.437 176.094 0.055 0.000 1.055 119 V CA 1.405 63.758 62.300 0.089 0.000 1.049 119 V CB -1.112 30.818 31.823 0.178 0.000 0.662 119 V HN 0.963 nan 8.190 nan 0.000 0.455 120 G N -1.246 107.580 108.800 0.042 0.000 2.338 120 G HA2 0.510 4.470 3.960 0.000 0.000 0.295 120 G HA3 0.510 4.470 3.960 0.000 0.000 0.295 120 G C -1.053 173.859 174.900 0.020 0.000 1.461 120 G CA 0.142 45.257 45.100 0.024 0.000 0.817 120 G HN 0.535 nan 8.290 nan 0.000 0.556 121 S N -0.918 114.790 115.700 0.014 0.000 2.685 121 S HA 0.836 5.306 4.470 0.000 0.000 0.282 121 S C -1.968 172.640 174.600 0.013 0.000 1.159 121 S CA -0.708 57.501 58.200 0.015 0.000 0.833 121 S CB 2.773 65.983 63.200 0.017 0.000 1.151 121 S HN 0.941 nan 8.310 nan 0.000 0.485 122 D N -0.120 120.291 120.400 0.019 0.000 2.602 122 D HA 0.442 5.083 4.640 0.000 0.000 0.245 122 D C 1.006 177.324 176.300 0.029 0.000 1.325 122 D CA -0.081 53.931 54.000 0.020 0.000 0.952 122 D CB 1.961 42.770 40.800 0.015 0.000 1.317 122 D HN 0.484 nan 8.370 nan 0.000 0.577 123 S N 3.113 118.831 115.700 0.030 0.000 2.368 123 S HA -0.183 4.287 4.470 0.000 0.000 0.225 123 S C 1.875 176.497 174.600 0.037 0.000 1.030 123 S CA 0.580 58.803 58.200 0.037 0.000 0.999 123 S CB -0.224 62.995 63.200 0.031 0.000 0.844 123 S HN 0.436 nan 8.310 nan 0.000 0.459 124 L N 2.558 123.799 121.223 0.030 0.000 1.989 124 L HA -0.054 4.287 4.340 0.000 0.000 0.211 124 L C 3.015 179.880 176.870 -0.009 0.000 1.071 124 L CA 2.374 57.222 54.840 0.014 0.000 0.749 124 L CB -1.693 40.376 42.059 0.017 0.000 0.890 124 L HN 0.729 nan 8.230 nan 0.000 0.431 125 T N -4.827 109.721 114.554 -0.010 0.000 3.129 125 T HA 0.053 4.403 4.350 0.000 0.000 0.251 125 T C 0.887 175.607 174.700 0.032 0.000 1.117 125 T CA 0.415 62.497 62.100 -0.030 0.000 1.034 125 T CB -0.307 68.537 68.868 -0.040 0.000 0.968 125 T HN 0.297 nan 8.240 nan 0.000 0.526 126 D N 0.179 120.615 120.400 0.061 0.000 2.811 126 D HA -0.147 4.494 4.640 0.000 0.000 0.231 126 D C -0.543 175.817 176.300 0.101 0.000 1.157 126 D CA 0.466 54.533 54.000 0.111 0.000 0.716 126 D CB -1.785 39.125 40.800 0.184 0.000 1.077 126 D HN 0.598 nan 8.370 nan 0.000 0.428 127 L N -0.642 120.617 121.223 0.059 0.000 2.344 127 L HA 0.828 5.168 4.340 0.000 0.000 0.272 127 L C 0.440 177.328 176.870 0.030 0.000 1.035 127 L CA -0.478 54.389 54.840 0.045 0.000 0.807 127 L CB 1.820 43.898 42.059 0.033 0.000 1.237 127 L HN 0.142 nan 8.230 nan 0.000 0.442 128 A N 1.962 124.796 122.820 0.023 0.000 2.488 128 A HA 0.705 5.025 4.320 0.000 0.000 0.298 128 A C -1.328 176.271 177.584 0.026 0.000 1.044 128 A CA -0.434 51.614 52.037 0.019 0.000 0.693 128 A CB 1.778 20.782 19.000 0.008 0.000 1.272 128 A HN 0.318 nan 8.150 nan 0.000 0.402 129 V N 3.370 123.307 119.914 0.038 0.000 2.398 129 V HA 0.505 4.625 4.120 0.000 0.000 0.286 129 V C -0.061 176.081 176.094 0.080 0.000 1.026 129 V CA -0.253 62.088 62.300 0.068 0.000 0.868 129 V CB 1.102 32.974 31.823 0.081 0.000 0.982 129 V HN 0.769 nan 8.190 nan 0.000 0.443 130 L N 3.691 124.958 121.223 0.074 0.000 2.313 130 L HA 0.777 5.117 4.340 0.000 0.000 0.268 130 L C -0.412 176.466 176.870 0.014 0.000 1.010 130 L CA -0.989 53.875 54.840 0.040 0.000 0.814 130 L CB 1.862 43.929 42.059 0.012 0.000 1.304 130 L HN 0.496 nan 8.230 nan 0.000 0.441 131 K N 2.105 122.467 120.400 -0.064 0.000 2.468 131 K HA 0.653 4.974 4.320 0.000 0.000 0.252 131 K C -1.378 175.100 176.600 -0.203 0.000 0.932 131 K CA -0.394 55.757 56.287 -0.226 0.000 0.794 131 K CB 1.571 33.904 32.500 -0.278 0.000 1.241 131 K HN 0.563 nan 8.250 nan 0.000 0.428 132 I N 0.777 121.167 120.570 -0.299 0.000 2.447 132 I HA 0.546 4.716 4.170 0.000 0.000 0.287 132 I C -0.770 175.129 176.117 -0.363 0.000 1.023 132 I CA -0.909 60.193 61.300 -0.329 0.000 1.083 132 I CB 2.042 39.708 38.000 -0.557 0.000 1.245 132 I HN 0.354 nan 8.210 nan 0.000 0.434 133 N N 5.458 124.044 118.700 -0.191 0.000 3.050 133 N HA 0.307 5.047 4.740 0.000 0.000 0.289 133 N C -0.027 175.448 175.510 -0.059 0.000 1.209 133 N CA 0.018 53.000 53.050 -0.113 0.000 1.154 133 N CB 0.794 39.266 38.487 -0.025 0.000 1.444 133 N HN 0.790 nan 8.380 nan 0.000 0.529 134 A N 0.391 123.089 122.820 -0.203 0.000 2.347 134 A HA 0.214 4.534 4.320 0.000 0.000 0.287 134 A C 1.637 179.230 177.584 0.014 0.000 1.199 134 A CA -0.478 51.530 52.037 -0.048 0.000 0.851 134 A CB 0.070 18.926 19.000 -0.241 0.000 1.118 134 A HN 0.531 nan 8.150 nan 0.000 0.525 135 T N 1.889 116.491 114.554 0.081 0.000 2.684 135 T HA -0.021 4.330 4.350 0.000 0.000 0.267 135 T C 1.271 175.992 174.700 0.035 0.000 1.036 135 T CA 1.219 63.347 62.100 0.047 0.000 1.148 135 T CB -0.777 68.123 68.868 0.054 0.000 0.863 135 T HN 0.913 nan 8.240 nan 0.000 0.436 136 G N 0.653 109.487 108.800 0.056 0.000 2.516 136 G HA2 0.518 4.479 3.960 0.000 0.000 0.276 136 G HA3 0.518 4.479 3.960 0.000 0.000 0.276 136 G C 0.433 175.346 174.900 0.022 0.000 1.390 136 G CA -0.424 44.702 45.100 0.042 0.000 1.050 136 G HN 0.658 nan 8.290 nan 0.000 0.519 137 G N -1.771 107.041 108.800 0.020 0.000 2.525 137 G HA2 0.633 4.593 3.960 0.000 0.000 0.287 137 G HA3 0.633 4.593 3.960 0.000 0.000 0.287 137 G C -0.931 173.971 174.900 0.004 0.000 1.350 137 G CA 0.005 45.107 45.100 0.003 0.000 1.039 137 G HN 1.242 nan 8.290 nan 0.000 0.513 138 L N -3.798 117.420 121.223 -0.009 0.000 2.710 138 L HA 0.616 4.956 4.340 0.000 0.000 0.260 138 L C -2.992 173.876 176.870 -0.003 0.000 0.993 138 L CA -2.151 52.685 54.840 -0.007 0.000 0.877 138 L CB 0.712 42.737 42.059 -0.058 0.000 1.461 138 L HN 0.282 nan 8.230 nan 0.000 0.413 139 P HA 0.490 nan 4.420 nan 0.000 0.271 139 P C -0.716 176.585 177.300 0.001 0.000 1.218 139 P CA -0.173 62.931 63.100 0.008 0.000 0.780 139 P CB 0.818 32.528 31.700 0.016 0.000 0.901 140 T N -0.703 113.853 114.554 0.002 0.000 2.908 140 T HA 0.541 4.892 4.350 0.000 0.000 0.290 140 T C -0.162 174.537 174.700 -0.002 0.000 1.034 140 T CA -0.939 61.163 62.100 0.002 0.000 1.010 140 T CB 0.936 69.807 68.868 0.006 0.000 1.068 140 T HN 0.184 nan 8.240 nan 0.000 0.481 141 I N 2.932 123.499 120.570 -0.004 0.000 2.471 141 I HA 0.348 4.518 4.170 0.000 0.000 0.286 141 I C -2.359 173.739 176.117 -0.031 0.000 1.079 141 I CA -2.389 58.901 61.300 -0.016 0.000 1.398 141 I CB 0.485 38.476 38.000 -0.015 0.000 1.403 141 I HN 0.470 nan 8.210 nan 0.000 0.530 142 P HA 0.153 nan 4.420 nan 0.000 0.261 142 P C -1.013 176.222 177.300 -0.109 0.000 1.203 142 P CA 0.604 63.668 63.100 -0.060 0.000 0.767 142 P CB -0.036 31.630 31.700 -0.057 0.000 0.785 143 I N 3.358 123.868 120.570 -0.099 0.000 2.389 143 I HA 0.306 4.477 4.170 0.000 0.000 0.288 143 I C 0.287 176.330 176.117 -0.124 0.000 0.999 143 I CA -0.643 60.564 61.300 -0.155 0.000 1.129 143 I CB 1.792 39.763 38.000 -0.049 0.000 1.288 143 I HN 0.164 nan 8.210 nan 0.000 0.444 144 N N 5.012 123.578 118.700 -0.224 0.000 2.626 144 N HA 0.402 5.142 4.740 0.000 0.000 0.242 144 N C 0.529 176.082 175.510 0.071 0.000 1.005 144 N CA -0.283 52.717 53.050 -0.083 0.000 0.905 144 N CB 1.699 40.129 38.487 -0.094 0.000 1.128 144 N HN 0.733 nan 8.380 nan 0.000 0.512 145 A N 3.811 126.743 122.820 0.186 0.000 1.940 145 A HA -0.119 4.201 4.320 0.000 0.000 0.219 145 A C 1.837 179.560 177.584 0.232 0.000 1.176 145 A CA 1.225 53.449 52.037 0.311 0.000 0.631 145 A CB -0.149 18.948 19.000 0.162 0.000 0.814 145 A HN 0.708 nan 8.150 nan 0.000 0.446 146 R N -1.161 119.421 120.500 0.136 0.000 2.323 146 R HA 0.048 4.388 4.340 0.000 0.000 0.198 146 R C 0.526 176.889 176.300 0.104 0.000 0.988 146 R CA 0.044 56.201 56.100 0.095 0.000 1.041 146 R CB -0.090 30.246 30.300 0.059 0.000 0.926 146 R HN 0.301 nan 8.270 nan 0.000 0.476 147 R N 1.140 121.731 120.500 0.152 0.000 2.298 147 R HA 0.116 4.456 4.340 0.000 0.000 0.310 147 R C -0.995 175.390 176.300 0.143 0.000 1.068 147 R CA 0.000 56.168 56.100 0.113 0.000 0.957 147 R CB 0.806 31.129 30.300 0.038 0.000 1.003 147 R HN -0.197 nan 8.270 nan 0.000 0.454 148 V N 8.637 128.548 119.914 -0.006 0.000 2.328 148 V HA 0.370 4.490 4.120 0.000 0.000 0.278 148 V C -2.079 173.772 176.094 -0.405 0.000 1.021 148 V CA -2.081 60.140 62.300 -0.131 0.000 0.838 148 V CB 1.454 33.199 31.823 -0.130 0.000 0.999 148 V HN 0.833 nan 8.190 nan 0.000 0.447 149 P HA 0.237 nan 4.420 nan 0.000 0.267 149 P C -0.757 176.380 177.300 -0.272 0.000 1.209 149 P CA 0.187 63.185 63.100 -0.171 0.000 0.763 149 P CB 0.163 31.874 31.700 0.018 0.000 0.816 150 H N 1.176 120.277 119.070 0.050 0.000 2.529 150 H HA 0.396 4.952 4.556 0.000 0.000 0.348 150 H C 0.328 175.674 175.328 0.029 0.000 1.152 150 H CA -1.022 55.048 56.048 0.036 0.000 1.202 150 H CB 0.972 30.752 29.762 0.029 0.000 1.562 150 H HN 0.304 nan 8.280 nan 0.000 0.515 151 I N 2.770 123.432 120.570 0.154 0.000 2.671 151 I HA -0.009 4.161 4.170 0.000 0.000 0.285 151 I C 1.076 177.236 176.117 0.073 0.000 1.148 151 I CA 1.220 62.571 61.300 0.086 0.000 1.386 151 I CB -0.044 37.994 38.000 0.063 0.000 1.406 151 I HN 1.126 nan 8.210 nan 0.000 0.540 152 G N 4.403 113.234 108.800 0.052 0.000 2.284 152 G HA2 -0.195 3.765 3.960 0.000 0.000 0.201 152 G HA3 -0.195 3.765 3.960 0.000 0.000 0.201 152 G C -0.038 174.886 174.900 0.041 0.000 0.998 152 G CA -0.689 44.433 45.100 0.037 0.000 0.651 152 G HN 0.541 nan 8.290 nan 0.000 0.489 153 D N 1.496 121.933 120.400 0.063 0.000 2.472 153 D HA 0.355 4.996 4.640 0.000 0.000 0.248 153 D C 1.011 177.312 176.300 0.002 0.000 1.174 153 D CA 0.172 54.204 54.000 0.053 0.000 0.883 153 D CB 1.390 42.227 40.800 0.063 0.000 1.149 153 D HN 0.222 nan 8.370 nan 0.000 0.488 154 V N 3.558 123.464 119.914 -0.014 0.000 2.540 154 V HA 0.088 4.208 4.120 0.000 0.000 0.297 154 V C 0.651 176.661 176.094 -0.139 0.000 1.024 154 V CA 0.041 62.283 62.300 -0.098 0.000 1.105 154 V CB 0.554 32.300 31.823 -0.127 0.000 0.938 154 V HN 0.360 nan 8.190 nan 0.000 0.482 155 V N 4.371 124.188 119.914 -0.163 0.000 2.960 155 V HA 0.741 4.862 4.120 0.000 0.000 0.315 155 V C -0.726 175.257 176.094 -0.185 0.000 1.087 155 V CA -1.034 61.181 62.300 -0.141 0.000 0.982 155 V CB 2.188 33.965 31.823 -0.077 0.000 1.039 155 V HN 0.578 nan 8.190 nan 0.000 0.437 156 L N 2.708 123.845 121.223 -0.143 0.000 2.356 156 L HA 0.847 5.187 4.340 0.000 0.000 0.277 156 L C 0.229 177.058 176.870 -0.069 0.000 0.996 156 L CA -0.822 53.945 54.840 -0.121 0.000 0.822 156 L CB 1.854 43.845 42.059 -0.113 0.000 1.256 156 L HN 0.955 nan 8.230 nan 0.000 0.413 157 A N 5.221 128.006 122.820 -0.057 0.000 2.301 157 A HA 0.771 5.091 4.320 0.000 0.000 0.298 157 A C -0.415 177.152 177.584 -0.028 0.000 1.185 157 A CA -0.296 51.718 52.037 -0.038 0.000 0.830 157 A CB 0.252 19.227 19.000 -0.040 0.000 1.112 157 A HN 0.676 nan 8.150 nan 0.000 0.508 158 I N 2.736 123.293 120.570 -0.022 0.000 2.410 158 I HA 0.637 4.807 4.170 0.000 0.000 0.286 158 I C 0.615 176.719 176.117 -0.021 0.000 1.009 158 I CA -0.157 61.133 61.300 -0.017 0.000 1.111 158 I CB 1.824 39.817 38.000 -0.011 0.000 1.262 158 I HN 0.802 nan 8.210 nan 0.000 0.443 159 G N 4.032 112.817 108.800 -0.025 0.000 2.634 159 G HA2 0.223 4.184 3.960 0.000 0.000 0.309 159 G HA3 0.223 4.184 3.960 0.000 0.000 0.309 159 G C -1.644 173.230 174.900 -0.043 0.000 1.299 159 G CA -0.482 44.593 45.100 -0.041 0.000 0.798 159 G HN 0.453 nan 8.290 nan 0.000 0.490 160 N N 1.013 119.672 118.700 -0.068 0.000 2.886 160 N HA 0.473 5.213 4.740 0.000 0.000 0.285 160 N C -2.801 172.664 175.510 -0.074 0.000 1.706 160 N CA -1.561 51.455 53.050 -0.058 0.000 0.904 160 N CB 1.463 39.894 38.487 -0.093 0.000 1.224 160 N HN 0.076 nan 8.380 nan 0.000 0.488 161 P HA 0.090 nan 4.420 nan 0.000 0.271 161 P C -0.537 176.726 177.300 -0.061 0.000 1.226 161 P CA 0.362 63.344 63.100 -0.197 0.000 0.765 161 P CB -0.111 31.518 31.700 -0.118 0.000 0.835 162 Y N 1.421 121.733 120.300 0.020 0.000 4.079 162 Y HA -0.344 4.206 4.550 0.000 0.000 0.223 162 Y C 1.278 177.205 175.900 0.044 0.000 1.155 162 Y CA 0.563 58.681 58.100 0.030 0.000 1.805 162 Y CB -2.671 35.804 38.460 0.025 0.000 1.571 162 Y HN 0.452 nan 8.280 nan 0.000 0.654 163 N N -0.365 118.412 118.700 0.130 0.000 2.681 163 N HA -0.250 4.490 4.740 0.000 0.000 0.250 163 N C 0.592 176.183 175.510 0.134 0.000 1.133 163 N CA 1.394 54.528 53.050 0.140 0.000 0.732 163 N CB -1.087 37.514 38.487 0.190 0.000 1.107 163 N HN 0.735 nan 8.380 nan 0.000 0.559 164 L N -1.413 119.889 121.223 0.131 0.000 2.265 164 L HA 0.079 4.420 4.340 0.000 0.000 0.215 164 L C 1.580 178.500 176.870 0.083 0.000 1.117 164 L CA 1.071 55.975 54.840 0.106 0.000 0.782 164 L CB -0.604 41.523 42.059 0.114 0.000 0.914 164 L HN 0.547 nan 8.230 nan 0.000 0.441 165 G N -0.855 107.993 108.800 0.079 0.000 2.381 165 G HA2 -0.166 3.794 3.960 0.000 0.000 0.672 165 G HA3 -0.166 3.794 3.960 0.000 0.000 0.672 165 G C -0.857 174.069 174.900 0.044 0.000 1.324 165 G CA -0.793 44.346 45.100 0.066 0.000 0.975 165 G HN -0.003 nan 8.290 nan 0.000 0.593 166 Q N 0.342 120.164 119.800 0.036 0.000 2.256 166 Q HA 0.324 4.664 4.340 0.000 0.000 0.281 166 Q C -0.146 175.867 176.000 0.022 0.000 1.162 166 Q CA 0.806 56.621 55.803 0.021 0.000 0.943 166 Q CB -0.069 28.682 28.738 0.022 0.000 1.195 166 Q HN 0.503 nan 8.270 nan 0.000 0.403 167 T N 5.234 119.797 114.554 0.015 0.000 2.794 167 T HA 0.462 4.812 4.350 0.000 0.000 0.280 167 T C -0.283 174.422 174.700 0.009 0.000 0.987 167 T CA -0.620 61.491 62.100 0.019 0.000 0.993 167 T CB 0.698 69.581 68.868 0.025 0.000 0.939 167 T HN 0.406 nan 8.240 nan 0.000 0.449 168 I N 4.190 124.768 120.570 0.014 0.000 2.354 168 I HA 0.416 4.587 4.170 0.000 0.000 0.292 168 I C 0.751 176.869 176.117 0.003 0.000 0.989 168 I CA -0.731 60.572 61.300 0.006 0.000 1.188 168 I CB 1.025 39.035 38.000 0.017 0.000 1.342 168 I HN 0.714 nan 8.210 nan 0.000 0.457 169 T N 3.161 117.706 114.554 -0.015 0.000 2.876 169 T HA 0.485 4.835 4.350 0.000 0.000 0.289 169 T C -0.519 174.149 174.700 -0.053 0.000 1.014 169 T CA -0.836 61.251 62.100 -0.021 0.000 0.986 169 T CB 2.797 71.653 68.868 -0.020 0.000 1.021 169 T HN 0.533 nan 8.240 nan 0.000 0.458 170 Q N 1.240 121.004 119.800 -0.060 0.000 2.245 170 Q HA 0.692 5.032 4.340 0.000 0.000 0.256 170 Q C -0.341 175.599 176.000 -0.100 0.000 0.942 170 Q CA -0.385 55.346 55.803 -0.120 0.000 0.896 170 Q CB 1.536 30.197 28.738 -0.129 0.000 1.272 170 Q HN 1.142 nan 8.270 nan 0.000 0.442 171 G N 2.430 111.154 108.800 -0.127 0.000 2.753 171 G HA2 0.611 4.571 3.960 0.000 0.000 0.303 171 G HA3 0.611 4.571 3.960 0.000 0.000 0.303 171 G C -1.173 173.668 174.900 -0.098 0.000 1.242 171 G CA -0.303 44.740 45.100 -0.094 0.000 0.810 171 G HN 0.740 nan 8.290 nan 0.000 0.515 172 I N -2.534 117.993 120.570 -0.071 0.000 3.095 172 I HA 0.624 4.794 4.170 0.000 0.000 0.310 172 I C -0.804 175.289 176.117 -0.040 0.000 1.196 172 I CA -1.454 59.815 61.300 -0.052 0.000 0.985 172 I CB 2.407 40.389 38.000 -0.031 0.000 1.250 172 I HN 0.396 nan 8.210 nan 0.000 0.446 173 I N 2.973 123.534 120.570 -0.015 0.000 2.460 173 I HA 0.057 4.227 4.170 0.000 0.000 0.297 173 I C 0.992 177.110 176.117 0.002 0.000 1.139 173 I CA 0.237 61.538 61.300 0.002 0.000 1.340 173 I CB 0.830 38.847 38.000 0.029 0.000 1.444 173 I HN 0.672 nan 8.210 nan 0.000 0.557 174 S N 4.629 120.316 115.700 -0.022 0.000 2.447 174 S HA 0.118 4.588 4.470 0.000 0.000 0.233 174 S C 0.749 175.351 174.600 0.003 0.000 1.006 174 S CA 0.758 58.942 58.200 -0.027 0.000 0.957 174 S CB 0.089 63.246 63.200 -0.071 0.000 0.773 174 S HN 0.832 nan 8.310 nan 0.000 0.507 175 A N 0.305 123.142 122.820 0.029 0.000 2.540 175 A HA 0.633 4.953 4.320 0.000 0.000 0.291 175 A C -0.758 176.879 177.584 0.088 0.000 1.083 175 A CA -0.590 51.483 52.037 0.060 0.000 0.650 175 A CB 0.650 19.695 19.000 0.074 0.000 1.292 175 A HN 0.235 nan 8.150 nan 0.000 0.435 176 T N -2.622 111.987 114.554 0.091 0.000 2.903 176 T HA 0.646 4.996 4.350 0.000 0.000 0.299 176 T C 0.700 175.454 174.700 0.089 0.000 1.093 176 T CA 0.285 62.441 62.100 0.093 0.000 1.002 176 T CB 1.204 70.110 68.868 0.063 0.000 1.127 176 T HN 2.652 nan 8.240 nan 0.000 0.488 177 G N 1.751 110.602 108.800 0.085 0.000 2.323 177 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 177 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 177 G C 1.025 175.973 174.900 0.079 0.000 1.040 177 G CA 0.325 45.457 45.100 0.054 0.000 0.942 177 G HN 0.692 nan 8.290 nan 0.000 0.506 178 R N -0.312 120.284 120.500 0.159 0.000 2.090 178 R HA 0.208 4.548 4.340 0.000 0.000 0.228 178 R C 1.943 178.301 176.300 0.097 0.000 1.110 178 R CA 1.418 57.620 56.100 0.170 0.000 0.973 178 R CB -0.906 29.588 30.300 0.323 0.000 0.869 178 R HN 1.713 nan 8.270 nan 0.000 0.440 185 G N 0.653 109.441 108.800 -0.020 0.000 2.757 185 G HA2 0.368 4.328 3.960 0.000 0.000 0.638 185 G HA3 0.368 4.328 3.960 0.000 0.000 0.638 185 G C 0.354 175.225 174.900 -0.048 0.000 1.344 185 G CA 0.940 46.021 45.100 -0.031 0.000 0.855 185 G HN 1.686 nan 8.290 nan 0.000 0.537 186 R N -0.257 120.205 120.500 -0.064 0.000 2.359 186 R HA 0.423 4.763 4.340 0.000 0.000 0.231 186 R C 1.079 177.309 176.300 -0.117 0.000 0.913 186 R CA 1.524 57.577 56.100 -0.077 0.000 1.075 186 R CB -0.302 29.955 30.300 -0.073 0.000 1.087 186 R HN 0.799 nan 8.270 nan 0.000 0.515 187 Q N 0.287 119.993 119.800 -0.158 0.000 2.394 187 Q HA 0.222 4.562 4.340 0.000 0.000 0.248 187 Q C -0.982 174.829 176.000 -0.315 0.000 0.992 187 Q CA -0.391 55.236 55.803 -0.293 0.000 0.888 187 Q CB 0.808 29.281 28.738 -0.442 0.000 1.257 187 Q HN 0.407 nan 8.270 nan 0.000 0.462 188 N N 0.511 118.978 118.700 -0.388 0.000 2.407 188 N HA 0.455 5.195 4.740 0.000 0.000 0.277 188 N C -1.790 173.537 175.510 -0.305 0.000 0.995 188 N CA -0.201 52.701 53.050 -0.246 0.000 0.903 188 N CB 0.602 38.999 38.487 -0.151 0.000 1.218 188 N HN 0.214 nan 8.380 nan 0.000 0.487 189 F N 2.021 121.985 119.950 0.022 0.000 2.532 189 F HA 0.491 5.019 4.527 0.001 0.000 0.321 189 F C -0.240 175.638 175.800 0.130 0.000 1.089 189 F CA -0.838 57.214 58.000 0.087 0.000 0.926 189 F CB 1.388 40.452 39.000 0.106 0.000 1.168 189 F HN 0.193 nan 8.300 nan 0.000 0.459 190 L N 3.201 124.667 121.223 0.404 0.000 2.278 190 L HA 0.332 4.672 4.340 0.000 0.000 0.287 190 L C 0.085 177.097 176.870 0.236 0.000 1.072 190 L CA -0.364 54.625 54.840 0.249 0.000 0.819 190 L CB 0.924 43.088 42.059 0.175 0.000 1.176 190 L HN 0.604 nan 8.230 nan 0.000 0.435 191 Q N 2.480 122.389 119.800 0.181 0.000 2.299 191 Q HA 0.361 4.701 4.340 0.000 0.000 0.246 191 Q C -0.501 175.443 176.000 -0.093 0.000 0.935 191 Q CA -0.077 55.718 55.803 -0.014 0.000 0.887 191 Q CB 1.497 30.236 28.738 0.002 0.000 1.223 191 Q HN 0.584 nan 8.270 nan 0.000 0.439 192 T N 1.087 115.515 114.554 -0.210 0.000 2.932 192 T HA 0.168 4.519 4.350 0.000 0.000 0.318 192 T C -0.637 173.956 174.700 -0.177 0.000 1.265 192 T CA -0.563 61.450 62.100 -0.146 0.000 1.036 192 T CB 1.003 69.812 68.868 -0.099 0.000 1.209 192 T HN 0.795 nan 8.240 nan 0.000 0.484 193 D N 2.231 122.556 120.400 -0.125 0.000 2.349 193 D HA 0.223 4.863 4.640 0.000 0.000 0.214 193 D C 0.855 177.102 176.300 -0.088 0.000 1.063 193 D CA -0.242 53.691 54.000 -0.112 0.000 0.847 193 D CB -0.155 40.594 40.800 -0.086 0.000 0.933 193 D HN 0.655 nan 8.370 nan 0.000 0.513 194 A N 0.739 123.506 122.820 -0.088 0.000 2.515 194 A HA 0.236 4.556 4.320 0.000 0.000 0.263 194 A C 0.617 178.161 177.584 -0.065 0.000 1.096 194 A CA -0.228 51.765 52.037 -0.074 0.000 0.769 194 A CB -0.141 18.813 19.000 -0.077 0.000 1.040 194 A HN 0.159 nan 8.150 nan 0.000 0.505 195 S N 1.806 117.479 115.700 -0.045 0.000 2.811 195 S HA 0.088 4.558 4.470 0.000 0.000 0.325 195 S C -0.020 174.561 174.600 -0.033 0.000 1.224 195 S CA 0.478 58.660 58.200 -0.030 0.000 1.125 195 S CB -0.507 62.690 63.200 -0.007 0.000 0.867 195 S HN 0.549 nan 8.310 nan 0.000 0.512 196 I N 4.796 125.341 120.570 -0.042 0.000 2.441 196 I HA 0.474 4.644 4.170 0.000 0.000 0.295 196 I C -0.209 175.878 176.117 -0.050 0.000 0.994 196 I CA -0.217 61.052 61.300 -0.051 0.000 1.144 196 I CB 1.348 39.309 38.000 -0.065 0.000 1.314 196 I HN 0.506 nan 8.210 nan 0.000 0.445 197 N N 6.175 124.821 118.700 -0.090 0.000 2.525 197 N HA 0.471 5.212 4.740 0.000 0.000 0.270 197 N C -2.798 172.551 175.510 -0.269 0.000 1.321 197 N CA -1.518 51.429 53.050 -0.170 0.000 0.797 197 N CB 1.723 40.083 38.487 -0.212 0.000 1.529 197 N HN 0.137 nan 8.380 nan 0.000 0.491 198 P HA 0.087 nan 4.420 nan 0.000 0.260 198 P C 0.691 177.787 177.300 -0.339 0.000 1.185 198 P CA 1.073 63.996 63.100 -0.296 0.000 0.763 198 P CB 0.009 31.539 31.700 -0.284 0.000 0.776 199 G N 2.398 111.094 108.800 -0.174 0.000 2.316 199 G HA2 -0.191 3.769 3.960 0.000 0.000 0.203 199 G HA3 -0.191 3.769 3.960 0.000 0.000 0.203 199 G C 0.419 175.245 174.900 -0.123 0.000 0.999 199 G CA -0.422 44.585 45.100 -0.155 0.000 0.649 199 G HN 0.522 nan 8.290 nan 0.000 0.489 203 G N 0.375 109.170 108.800 -0.009 0.000 2.634 203 G HA2 0.626 4.586 3.960 0.000 0.000 0.255 203 G HA3 0.626 4.586 3.960 0.000 0.000 0.255 203 G C 0.363 175.268 174.900 0.008 0.000 1.205 203 G CA 0.462 45.555 45.100 -0.011 0.000 0.884 203 G HN 1.019 nan 8.290 nan 0.000 0.549 204 A N -0.353 122.469 122.820 0.002 0.000 2.331 204 A HA 0.572 4.892 4.320 0.000 0.000 0.283 204 A C -0.517 177.068 177.584 0.001 0.000 1.142 204 A CA -0.381 51.660 52.037 0.007 0.000 0.812 204 A CB 1.051 20.049 19.000 -0.004 0.000 1.074 204 A HN 0.818 nan 8.150 nan 0.000 0.497 205 L N 4.233 125.463 121.223 0.012 0.000 2.305 205 L HA 0.673 5.013 4.340 0.000 0.000 0.284 205 L C -0.193 176.667 176.870 -0.017 0.000 1.013 205 L CA -0.253 54.587 54.840 -0.000 0.000 0.819 205 L CB 1.495 43.569 42.059 0.024 0.000 1.227 205 L HN 0.766 nan 8.230 nan 0.000 0.417 206 V N 2.224 122.114 119.914 -0.041 0.000 3.074 206 V HA 0.768 4.888 4.120 0.000 0.000 0.314 206 V C -0.398 175.656 176.094 -0.066 0.000 1.117 206 V CA -0.812 61.452 62.300 -0.060 0.000 1.014 206 V CB 1.805 33.594 31.823 -0.057 0.000 1.057 206 V HN 0.911 nan 8.190 nan 0.000 0.438 207 N N 0.475 119.135 118.700 -0.066 0.000 2.476 207 N HA 0.288 5.028 4.740 0.000 0.000 0.287 207 N C 1.327 176.818 175.510 -0.031 0.000 1.262 207 N CA 0.108 53.127 53.050 -0.051 0.000 0.980 207 N CB 0.647 39.114 38.487 -0.033 0.000 1.163 207 N HN 0.811 nan 8.380 nan 0.000 0.592 208 S N -0.816 114.889 115.700 0.008 0.000 2.387 208 S HA -0.092 4.378 4.470 0.000 0.000 0.230 208 S C 1.526 176.181 174.600 0.092 0.000 1.035 208 S CA 0.944 59.213 58.200 0.115 0.000 1.014 208 S CB -0.682 62.636 63.200 0.197 0.000 0.836 208 S HN 0.484 nan 8.310 nan 0.000 0.466 209 L N 0.355 121.602 121.223 0.040 0.000 2.376 209 L HA 0.193 4.533 4.340 0.000 0.000 0.219 209 L C 2.075 178.945 176.870 0.000 0.000 1.133 209 L CA 0.595 55.447 54.840 0.019 0.000 0.816 209 L CB -0.654 41.406 42.059 0.001 0.000 0.933 209 L HN 0.614 nan 8.230 nan 0.000 0.449 210 G N -0.153 108.640 108.800 -0.012 0.000 2.175 210 G HA2 -0.234 3.727 3.960 0.000 0.000 0.244 210 G HA3 -0.234 3.727 3.960 0.000 0.000 0.244 210 G C 0.052 174.913 174.900 -0.065 0.000 0.982 210 G CA -0.195 44.889 45.100 -0.027 0.000 0.641 210 G HN 0.471 nan 8.290 nan 0.000 0.527 211 E N 0.136 120.278 120.200 -0.096 0.000 2.360 211 E HA 0.423 4.774 4.350 0.000 0.000 0.269 211 E C 0.397 176.859 176.600 -0.230 0.000 1.022 211 E CA -0.772 55.522 56.400 -0.176 0.000 0.887 211 E CB 1.522 31.098 29.700 -0.206 0.000 0.990 211 E HN 0.270 nan 8.360 nan 0.000 0.426 212 L N 3.549 124.596 121.223 -0.293 0.000 2.513 212 L HA -0.080 4.260 4.340 0.000 0.000 0.272 212 L C 0.606 177.236 176.870 -0.401 0.000 1.187 212 L CA 0.666 55.349 54.840 -0.262 0.000 0.895 212 L CB 0.317 42.264 42.059 -0.187 0.000 1.147 212 L HN 0.702 nan 8.230 nan 0.000 0.483 213 M N 3.452 122.985 119.600 -0.112 0.000 2.657 213 M HA 0.408 4.888 4.480 0.000 0.000 0.262 213 M C 0.780 177.242 176.300 0.270 0.000 1.213 213 M CA 0.715 56.062 55.300 0.077 0.000 1.182 213 M CB -0.128 32.499 32.600 0.045 0.000 1.303 213 M HN 0.704 nan 8.290 nan 0.000 0.501 214 G N 0.119 109.018 108.800 0.166 0.000 2.576 214 G HA2 0.514 4.474 3.960 0.000 0.000 0.290 214 G HA3 0.514 4.474 3.960 0.000 0.000 0.290 214 G C -1.570 173.410 174.900 0.133 0.000 1.442 214 G CA -0.586 44.623 45.100 0.183 0.000 0.792 214 G HN -0.009 nan 8.290 nan 0.000 0.491 215 I N 2.274 122.932 120.570 0.147 0.000 2.330 215 I HA 0.232 4.402 4.170 0.000 0.000 0.286 215 I C -0.303 175.893 176.117 0.132 0.000 1.025 215 I CA -1.211 60.160 61.300 0.118 0.000 1.197 215 I CB 0.744 38.812 38.000 0.114 0.000 1.358 215 I HN 0.316 nan 8.210 nan 0.000 0.467 216 N N 4.949 123.700 118.700 0.085 0.000 2.359 216 N HA 0.022 4.763 4.740 0.000 0.000 0.261 216 N C 0.818 176.386 175.510 0.097 0.000 1.267 216 N CA 0.500 53.590 53.050 0.067 0.000 0.864 216 N CB 1.060 39.560 38.487 0.021 0.000 1.063 216 N HN 0.562 nan 8.380 nan 0.000 0.474 217 T N 0.651 115.266 114.554 0.102 0.000 3.340 217 T HA 0.176 4.527 4.350 0.000 0.000 0.272 217 T C 0.195 174.947 174.700 0.087 0.000 0.965 217 T CA 0.052 62.252 62.100 0.166 0.000 1.040 217 T CB 0.387 69.417 68.868 0.271 0.000 1.183 217 T HN 0.238 nan 8.240 nan 0.000 0.478 218 L N 0.445 121.653 121.223 -0.026 0.000 2.257 218 L HA 0.842 5.182 4.340 0.000 0.000 0.257 218 L C -1.264 175.628 176.870 0.037 0.000 1.033 218 L CA -0.457 54.366 54.840 -0.029 0.000 0.835 218 L CB 2.446 44.440 42.059 -0.108 0.000 1.398 218 L HN 0.085 nan 8.230 nan 0.000 0.429 219 S N 0.470 116.214 115.700 0.074 0.000 2.603 219 S HA 0.450 4.920 4.470 0.000 0.000 0.274 219 S C -1.249 173.436 174.600 0.142 0.000 1.168 219 S CA -0.525 57.712 58.200 0.062 0.000 0.963 219 S CB 0.397 63.597 63.200 -0.000 0.000 1.078 219 S HN 0.378 nan 8.310 nan 0.000 0.477 220 F N 4.409 124.389 119.950 0.050 0.000 2.571 220 F HA 0.202 4.729 4.527 0.000 0.000 0.384 220 F C 1.269 177.089 175.800 0.034 0.000 1.058 220 F CA 0.640 58.700 58.000 0.100 0.000 1.200 220 F CB 0.821 39.875 39.000 0.090 0.000 1.077 220 F HN 0.790 nan 8.300 nan 0.000 0.558 221 D N 2.024 122.279 120.400 -0.241 0.000 2.473 221 D HA 0.110 4.750 4.640 0.000 0.000 0.242 221 D C 0.636 176.835 176.300 -0.167 0.000 1.106 221 D CA 0.061 53.984 54.000 -0.129 0.000 0.854 221 D CB -0.555 40.176 40.800 -0.115 0.000 1.192 221 D HN 0.379 nan 8.370 nan 0.000 0.503 222 K N 0.635 120.791 120.400 -0.407 0.000 2.448 222 K HA 0.447 4.767 4.320 0.000 0.000 0.278 222 K C 0.147 176.735 176.600 -0.020 0.000 1.009 222 K CA -0.173 55.962 56.287 -0.255 0.000 0.995 222 K CB 0.247 32.514 32.500 -0.387 0.000 0.917 222 K HN 0.176 nan 8.250 nan 0.000 0.481 223 S N 1.066 116.774 115.700 0.014 0.000 2.561 223 S HA 0.341 4.812 4.470 0.000 0.000 0.303 223 S C 0.800 175.432 174.600 0.053 0.000 1.110 223 S CA -0.514 57.723 58.200 0.061 0.000 1.034 223 S CB 0.722 63.946 63.200 0.040 0.000 1.010 223 S HN 0.759 nan 8.310 nan 0.000 0.482 224 N N 3.954 122.698 118.700 0.072 0.000 2.216 224 N HA -0.052 4.688 4.740 0.000 0.000 0.183 224 N C 0.614 176.146 175.510 0.036 0.000 1.017 224 N CA 1.057 54.140 53.050 0.054 0.000 0.861 224 N CB -0.198 38.325 38.487 0.060 0.000 0.986 224 N HN 0.595 nan 8.380 nan 0.000 0.428 225 D N -1.445 118.977 120.400 0.035 0.000 2.462 225 D HA 0.233 4.873 4.640 0.000 0.000 0.221 225 D C 0.894 177.207 176.300 0.022 0.000 1.173 225 D CA 0.177 54.192 54.000 0.026 0.000 0.831 225 D CB -0.080 40.735 40.800 0.024 0.000 1.001 225 D HN 0.390 nan 8.370 nan 0.000 0.499 226 G N 1.272 110.086 108.800 0.024 0.000 2.199 226 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 226 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 226 G C 0.221 175.135 174.900 0.023 0.000 0.982 226 G CA 0.403 45.514 45.100 0.019 0.000 0.632 226 G HN 0.537 nan 8.290 nan 0.000 0.529 227 E N 1.178 121.396 120.200 0.030 0.000 2.390 227 E HA 0.463 4.813 4.350 0.000 0.000 0.261 227 E C 0.173 176.800 176.600 0.044 0.000 1.076 227 E CA 0.167 56.587 56.400 0.033 0.000 0.905 227 E CB 0.458 30.177 29.700 0.033 0.000 0.984 227 E HN 0.459 nan 8.360 nan 0.000 0.427 228 T N 0.811 115.390 114.554 0.042 0.000 2.771 228 T HA 0.345 4.695 4.350 0.000 0.000 0.291 228 T C -2.249 172.492 174.700 0.067 0.000 0.954 228 T CA -1.954 60.178 62.100 0.053 0.000 1.045 228 T CB 0.743 69.636 68.868 0.042 0.000 0.917 228 T HN 0.292 nan 8.240 nan 0.000 0.484 229 P HA 0.191 nan 4.420 nan 0.000 0.265 229 P C -0.358 176.978 177.300 0.060 0.000 1.187 229 P CA -0.107 63.065 63.100 0.120 0.000 0.766 229 P CB 0.456 32.326 31.700 0.282 0.000 0.820 230 E N 0.996 121.207 120.200 0.018 0.000 2.210 230 E HA 0.433 4.783 4.350 0.000 0.000 0.266 230 E C 0.124 176.701 176.600 -0.039 0.000 0.883 230 E CA -0.705 55.693 56.400 -0.004 0.000 0.761 230 E CB 0.795 30.492 29.700 -0.004 0.000 1.156 230 E HN 0.681 nan 8.360 nan 0.000 0.412 231 G N 4.743 113.514 108.800 -0.048 0.000 2.338 231 G HA2 -0.228 3.732 3.960 0.000 0.000 0.296 231 G HA3 -0.228 3.732 3.960 0.000 0.000 0.296 231 G C -0.026 174.791 174.900 -0.140 0.000 1.040 231 G CA 0.485 45.536 45.100 -0.081 0.000 1.004 231 G HN 0.531 nan 8.290 nan 0.000 0.509 232 I N 0.934 121.403 120.570 -0.167 0.000 2.782 232 I HA 0.441 4.611 4.170 0.000 0.000 0.279 232 I C 0.900 176.741 176.117 -0.460 0.000 1.247 232 I CA -0.328 60.784 61.300 -0.313 0.000 1.062 232 I CB 1.002 38.843 38.000 -0.266 0.000 1.421 232 I HN 0.263 nan 8.210 nan 0.000 0.558 233 G N 2.836 111.329 108.800 -0.512 0.000 2.471 233 G HA2 0.793 4.753 3.960 0.000 0.000 0.332 233 G HA3 0.793 4.753 3.960 0.000 0.000 0.332 233 G C -1.247 173.186 174.900 -0.779 0.000 1.176 233 G CA -0.286 44.513 45.100 -0.502 0.000 0.949 233 G HN 0.163 nan 8.290 nan 0.000 0.488 234 F N -0.305 119.519 119.950 -0.211 0.000 2.563 234 F HA 0.752 5.279 4.527 0.000 0.000 0.316 234 F C 0.420 176.047 175.800 -0.288 0.000 1.076 234 F CA -0.763 57.010 58.000 -0.379 0.000 0.921 234 F CB 2.671 41.123 39.000 -0.913 0.000 1.209 234 F HN 0.689 nan 8.300 nan 0.000 0.462 235 A N 2.539 125.457 122.820 0.162 0.000 2.498 235 A HA 0.796 5.117 4.320 0.000 0.000 0.298 235 A C -1.230 176.703 177.584 0.582 0.000 1.075 235 A CA -0.730 51.481 52.037 0.290 0.000 0.714 235 A CB 1.204 20.307 19.000 0.172 0.000 1.299 235 A HN 0.595 nan 8.150 nan 0.000 0.407 236 I N 2.114 122.950 120.570 0.443 0.000 2.396 236 I HA 0.213 4.383 4.170 0.000 0.000 0.289 236 I C -2.276 173.939 176.117 0.163 0.000 1.056 236 I CA -1.831 59.619 61.300 0.250 0.000 1.365 236 I CB 0.425 38.515 38.000 0.151 0.000 1.407 236 I HN 0.280 nan 8.210 nan 0.000 0.509 237 P HA -0.063 nan 4.420 nan 0.000 0.264 237 P C 0.834 178.147 177.300 0.021 0.000 1.183 237 P CA 0.081 63.216 63.100 0.059 0.000 0.763 237 P CB 0.213 31.886 31.700 -0.046 0.000 0.807 238 F N 2.584 122.542 119.950 0.013 0.000 2.269 238 F HA -0.224 4.303 4.527 0.000 0.000 0.301 238 F C 1.614 177.410 175.800 -0.006 0.000 1.082 238 F CA 1.114 59.117 58.000 0.006 0.000 1.360 238 F CB -1.241 37.761 39.000 0.003 0.000 1.041 238 F HN 0.176 nan 8.300 nan 0.000 0.512 239 Q N 1.010 120.261 119.800 -0.915 0.000 2.096 239 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 239 Q C 2.158 177.999 176.000 -0.264 0.000 0.982 239 Q CA 1.905 57.331 55.803 -0.628 0.000 0.850 239 Q CB -0.719 27.663 28.738 -0.593 0.000 0.901 239 Q HN 0.550 nan 8.270 nan 0.000 0.422 240 L N 0.070 121.173 121.223 -0.201 0.000 2.109 240 L HA 0.046 4.386 4.340 0.000 0.000 0.207 240 L C 1.971 178.802 176.870 -0.066 0.000 1.086 240 L CA 1.815 56.584 54.840 -0.119 0.000 0.760 240 L CB -0.936 41.053 42.059 -0.117 0.000 0.910 240 L HN 0.171 nan 8.230 nan 0.000 0.437 241 A N -1.323 121.480 122.820 -0.028 0.000 1.858 241 A HA -0.197 4.123 4.320 0.000 0.000 0.216 241 A C 2.249 179.844 177.584 0.017 0.000 1.190 241 A CA 2.346 54.395 52.037 0.020 0.000 0.617 241 A CB -1.255 17.791 19.000 0.077 0.000 0.827 241 A HN 0.476 nan 8.150 nan 0.000 0.443 242 T N -0.311 114.260 114.554 0.029 0.000 2.788 242 T HA -0.152 4.198 4.350 0.000 0.000 0.268 242 T C 1.955 176.647 174.700 -0.014 0.000 1.044 242 T CA 1.687 63.803 62.100 0.026 0.000 1.139 242 T CB -0.194 68.712 68.868 0.063 0.000 0.867 242 T HN 0.617 nan 8.240 nan 0.000 0.454 243 K N 0.662 121.041 120.400 -0.035 0.000 2.026 243 K HA -0.087 4.233 4.320 0.000 0.000 0.208 243 K C 2.115 178.692 176.600 -0.038 0.000 1.048 243 K CA 1.233 57.493 56.287 -0.044 0.000 0.929 243 K CB -0.172 32.293 32.500 -0.060 0.000 0.713 243 K HN 0.163 nan 8.250 nan 0.000 0.439 244 I N 1.463 122.013 120.570 -0.033 0.000 2.315 244 I HA -0.251 3.920 4.170 0.000 0.000 0.248 244 I C 2.437 178.538 176.117 -0.027 0.000 1.117 244 I CA 1.173 62.457 61.300 -0.026 0.000 1.404 244 I CB -0.875 37.113 38.000 -0.019 0.000 1.071 244 I HN 0.467 nan 8.210 nan 0.000 0.419 245 M N 0.747 120.331 119.600 -0.027 0.000 2.059 245 M HA -0.245 4.236 4.480 0.000 0.000 0.259 245 M C 1.803 178.051 176.300 -0.086 0.000 1.072 245 M CA 2.020 57.295 55.300 -0.042 0.000 1.117 245 M CB -0.306 32.279 32.600 -0.025 0.000 1.320 245 M HN 0.069 nan 8.290 nan 0.000 0.408 246 D N 0.740 121.090 120.400 -0.082 0.000 2.158 246 D HA -0.185 4.456 4.640 0.000 0.000 0.197 246 D C 1.928 178.171 176.300 -0.094 0.000 0.995 246 D CA 1.402 55.340 54.000 -0.103 0.000 0.846 246 D CB -0.276 40.482 40.800 -0.070 0.000 0.941 246 D HN 0.472 nan 8.370 nan 0.000 0.456 247 K N 0.045 120.406 120.400 -0.064 0.000 2.025 247 K HA -0.029 4.291 4.320 0.000 0.000 0.207 247 K C 2.398 178.967 176.600 -0.052 0.000 1.049 247 K CA 0.482 56.740 56.287 -0.049 0.000 0.933 247 K CB -0.196 32.285 32.500 -0.032 0.000 0.714 247 K HN 0.144 nan 8.250 nan 0.000 0.438 248 L N 1.009 122.201 121.223 -0.052 0.000 2.042 248 L HA -0.193 4.147 4.340 0.000 0.000 0.210 248 L C 2.316 179.148 176.870 -0.062 0.000 1.076 248 L CA 1.162 55.978 54.840 -0.041 0.000 0.749 248 L CB -0.423 41.622 42.059 -0.024 0.000 0.893 248 L HN 0.190 nan 8.230 nan 0.000 0.432 249 I N -0.652 119.837 120.570 -0.136 0.000 2.361 249 I HA -0.278 3.892 4.170 0.000 0.000 0.251 249 I C 2.757 178.795 176.117 -0.132 0.000 1.133 249 I CA 1.156 62.320 61.300 -0.228 0.000 1.413 249 I CB -0.316 37.363 38.000 -0.536 0.000 1.073 249 I HN 0.275 nan 8.210 nan 0.000 0.424 250 R N 0.776 121.217 120.500 -0.099 0.000 2.075 250 R HA -0.062 4.279 4.340 0.000 0.000 0.220 250 R C 1.129 177.409 176.300 -0.033 0.000 1.118 250 R CA 1.302 57.366 56.100 -0.061 0.000 0.986 250 R CB 0.232 30.498 30.300 -0.056 0.000 0.884 250 R HN 0.206 nan 8.270 nan 0.000 0.439 251 D N -1.391 118.992 120.400 -0.029 0.000 2.398 251 D HA 0.188 4.828 4.640 0.000 0.000 0.210 251 D C 0.925 177.218 176.300 -0.012 0.000 1.094 251 D CA 0.794 54.784 54.000 -0.017 0.000 0.839 251 D CB 1.222 42.013 40.800 -0.016 0.000 0.963 251 D HN 0.505 nan 8.370 nan 0.000 0.506 252 G N 2.104 110.898 108.800 -0.010 0.000 2.302 252 G HA2 -0.345 3.615 3.960 0.000 0.000 0.263 252 G HA3 -0.345 3.615 3.960 0.000 0.000 0.263 252 G C 0.602 175.500 174.900 -0.003 0.000 0.995 252 G CA 0.996 46.096 45.100 0.000 0.000 0.622 252 G HN 0.555 nan 8.290 nan 0.000 0.538 253 R N -2.044 118.450 120.500 -0.009 0.000 2.846 253 R HA 0.751 5.091 4.340 0.000 0.000 0.263 253 R C -1.138 175.156 176.300 -0.009 0.000 1.080 253 R CA -0.418 55.676 56.100 -0.010 0.000 0.961 253 R CB 1.587 31.877 30.300 -0.016 0.000 1.231 253 R HN 0.648 nan 8.270 nan 0.000 0.465 254 V N 3.039 122.951 119.914 -0.003 0.000 2.240 254 V HA 0.330 4.451 4.120 0.000 0.000 0.265 254 V C -0.382 175.722 176.094 0.017 0.000 1.073 254 V CA -0.854 61.448 62.300 0.003 0.000 0.857 254 V CB 0.100 31.927 31.823 0.007 0.000 1.114 254 V HN 0.594 nan 8.190 nan 0.000 0.469 255 I N 5.371 125.949 120.570 0.013 0.000 2.452 255 I HA 0.587 4.758 4.170 0.000 0.000 0.287 255 I C 0.235 176.380 176.117 0.046 0.000 1.079 255 I CA 0.098 61.414 61.300 0.027 0.000 1.387 255 I CB 0.419 38.427 38.000 0.013 0.000 1.404 255 I HN 0.690 nan 8.210 nan 0.000 0.522 256 R N 4.142 124.695 120.500 0.089 0.000 2.686 256 R HA 0.766 5.106 4.340 0.000 0.000 0.283 256 R C 0.011 176.388 176.300 0.128 0.000 0.978 256 R CA -0.958 55.194 56.100 0.087 0.000 0.897 256 R CB 0.968 31.311 30.300 0.071 0.000 1.192 256 R HN 0.786 nan 8.270 nan 0.000 0.457 257 G N 1.265 110.117 108.800 0.087 0.000 2.464 257 G HA2 0.004 3.964 3.960 0.000 0.000 0.231 257 G HA3 0.004 3.964 3.960 0.000 0.000 0.231 257 G C -1.323 173.678 174.900 0.169 0.000 1.267 257 G CA 0.223 45.384 45.100 0.102 0.000 0.863 257 G HN 0.575 nan 8.290 nan 0.000 0.559 258 Y N 2.187 122.506 120.300 0.031 0.000 2.406 258 Y HA 0.483 5.033 4.550 0.000 0.000 0.340 258 Y C 0.359 176.263 175.900 0.006 0.000 0.975 258 Y CA -1.371 56.744 58.100 0.024 0.000 1.056 258 Y CB 1.999 40.545 38.460 0.143 0.000 1.210 258 Y HN 0.342 nan 8.280 nan 0.000 0.448 259 I N 3.528 123.765 120.570 -0.555 0.000 3.526 259 I HA 0.347 4.518 4.170 0.000 0.000 0.294 259 I C 1.420 177.149 176.117 -0.647 0.000 1.229 259 I CA 1.221 62.254 61.300 -0.444 0.000 1.408 259 I CB 0.219 38.057 38.000 -0.271 0.000 1.127 259 I HN 0.982 nan 8.210 nan 0.000 0.439 260 G N 1.481 109.536 108.800 -1.241 0.000 2.149 260 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 260 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 260 G C 0.204 174.917 174.900 -0.311 0.000 1.018 260 G CA 0.573 45.187 45.100 -0.810 0.000 0.728 260 G HN 0.392 nan 8.290 nan 0.000 0.508 282 I N 1.593 122.152 120.570 -0.018 0.000 2.410 282 I HA 0.438 4.608 4.170 0.000 0.000 0.286 282 I C -0.126 175.978 176.117 -0.022 0.000 1.009 282 I CA -1.191 60.097 61.300 -0.021 0.000 1.111 282 I CB 1.399 39.384 38.000 -0.026 0.000 1.262 282 I HN -0.133 nan 8.210 nan 0.000 0.443 283 V N 6.817 126.719 119.914 -0.020 0.000 2.472 283 V HA 0.360 4.481 4.120 0.000 0.000 0.290 283 V C 0.270 176.350 176.094 -0.023 0.000 1.037 283 V CA -0.771 61.517 62.300 -0.020 0.000 0.908 283 V CB 2.418 34.231 31.823 -0.016 0.000 0.985 283 V HN 0.405 nan 8.190 nan 0.000 0.454 284 V N 6.179 126.078 119.914 -0.025 0.000 2.304 284 V HA 0.130 4.251 4.120 0.000 0.000 0.262 284 V C 1.303 177.383 176.094 -0.022 0.000 1.061 284 V CA -0.488 61.794 62.300 -0.029 0.000 0.872 284 V CB 0.475 32.276 31.823 -0.037 0.000 1.077 284 V HN 1.072 nan 8.190 nan 0.000 0.480 285 N N 4.712 123.401 118.700 -0.018 0.000 2.061 285 N HA -0.205 4.535 4.740 0.000 0.000 0.193 285 N C 0.566 176.069 175.510 -0.011 0.000 1.030 285 N CA 1.562 54.605 53.050 -0.012 0.000 0.856 285 N CB 0.092 38.573 38.487 -0.009 0.000 1.023 285 N HN 0.849 nan 8.380 nan 0.000 0.424 286 E N -1.485 118.708 120.200 -0.012 0.000 2.416 286 E HA 0.635 4.985 4.350 0.000 0.000 0.273 286 E C -1.513 175.079 176.600 -0.013 0.000 0.935 286 E CA -1.188 55.208 56.400 -0.007 0.000 0.784 286 E CB 2.218 31.920 29.700 0.003 0.000 1.301 286 E HN -0.152 nan 8.360 nan 0.000 0.454 287 V N 1.534 121.444 119.914 -0.007 0.000 2.483 287 V HA 0.239 4.359 4.120 0.000 0.000 0.297 287 V C -0.077 176.022 176.094 0.008 0.000 1.027 287 V CA -0.700 61.591 62.300 -0.015 0.000 0.855 287 V CB 1.676 33.489 31.823 -0.018 0.000 0.995 287 V HN 0.831 nan 8.190 nan 0.000 0.424 288 S N 7.320 123.030 115.700 0.016 0.000 2.554 288 S HA 0.160 4.630 4.470 0.000 0.000 0.290 288 S C -2.031 172.612 174.600 0.072 0.000 1.309 288 S CA -0.283 57.969 58.200 0.086 0.000 1.047 288 S CB 0.747 64.054 63.200 0.179 0.000 0.828 288 S HN 0.572 nan 8.310 nan 0.000 0.509 292 P HA 0.047 nan 4.420 nan 0.000 0.218 292 P C 1.962 179.235 177.300 -0.046 0.000 1.148 292 P CA 2.508 65.603 63.100 -0.009 0.000 0.822 292 P CB 0.012 31.691 31.700 -0.035 0.000 0.784 293 A N 0.302 123.076 122.820 -0.078 0.000 1.841 293 A HA -0.057 4.264 4.320 0.000 0.000 0.214 293 A C 2.365 179.928 177.584 -0.035 0.000 1.195 293 A CA 2.018 54.011 52.037 -0.073 0.000 0.611 293 A CB -1.653 17.288 19.000 -0.098 0.000 0.835 293 A HN 0.166 nan 8.150 nan 0.000 0.443 294 A N 0.164 122.974 122.820 -0.017 0.000 1.948 294 A HA -0.159 4.162 4.320 0.000 0.000 0.220 294 A C 1.239 178.820 177.584 -0.004 0.000 1.177 294 A CA 1.424 53.458 52.037 -0.004 0.000 0.636 294 A CB -0.767 18.239 19.000 0.010 0.000 0.815 294 A HN 0.587 nan 8.150 nan 0.000 0.449 295 N N -2.218 116.481 118.700 -0.003 0.000 2.354 295 N HA 0.374 5.115 4.740 0.000 0.000 0.246 295 N C 1.108 176.612 175.510 -0.009 0.000 1.285 295 N CA 1.062 54.110 53.050 -0.002 0.000 0.925 295 N CB 0.525 39.014 38.487 0.003 0.000 1.174 295 N HN 0.789 nan 8.380 nan 0.000 0.478 296 A N -0.810 122.005 122.820 -0.007 0.000 4.219 296 A HA -0.175 4.145 4.320 0.000 0.000 0.252 296 A C 1.184 178.762 177.584 -0.010 0.000 0.737 296 A CA 2.558 54.589 52.037 -0.010 0.000 1.245 296 A CB -2.029 16.962 19.000 -0.015 0.000 1.105 296 A HN 1.871 nan 8.150 nan 0.000 0.713 297 G N -1.549 107.244 108.800 -0.011 0.000 2.215 297 G HA2 0.002 3.962 3.960 0.000 0.000 0.198 297 G HA3 0.002 3.962 3.960 0.000 0.000 0.198 297 G C 0.023 174.915 174.900 -0.013 0.000 1.047 297 G CA 0.416 45.510 45.100 -0.010 0.000 0.747 297 G HN 2.001 nan 8.290 nan 0.000 0.495 298 I N 1.016 121.576 120.570 -0.018 0.000 2.436 298 I HA 0.292 4.462 4.170 0.000 0.000 0.289 298 I C 1.025 177.131 176.117 -0.019 0.000 1.083 298 I CA -0.351 60.936 61.300 -0.022 0.000 1.372 298 I CB 0.582 38.563 38.000 -0.031 0.000 1.408 298 I HN 0.453 nan 8.210 nan 0.000 0.516 299 Q N 4.483 124.274 119.800 -0.016 0.000 2.500 299 Q HA 0.064 4.404 4.340 0.000 0.000 0.215 299 Q C 1.087 177.078 176.000 -0.015 0.000 1.062 299 Q CA 0.086 55.882 55.803 -0.013 0.000 0.996 299 Q CB 1.400 30.131 28.738 -0.011 0.000 1.239 299 Q HN 0.701 nan 8.270 nan 0.000 0.578 300 V N -0.549 119.358 119.914 -0.012 0.000 2.323 300 V HA -0.119 4.001 4.120 0.000 0.000 0.244 300 V C 1.146 177.233 176.094 -0.013 0.000 1.041 300 V CA 1.653 63.946 62.300 -0.011 0.000 1.025 300 V CB -0.590 31.229 31.823 -0.008 0.000 0.656 300 V HN 0.675 nan 8.190 nan 0.000 0.451 301 N N 0.528 119.222 118.700 -0.011 0.000 2.461 301 N HA 0.030 4.770 4.740 0.000 0.000 0.188 301 N C 0.550 176.052 175.510 -0.014 0.000 1.134 301 N CA 0.344 53.387 53.050 -0.012 0.000 0.878 301 N CB -0.622 37.860 38.487 -0.009 0.000 0.972 301 N HN 0.625 nan 8.380 nan 0.000 0.456 302 D N 1.382 121.773 120.400 -0.016 0.000 2.571 302 D HA -0.100 4.541 4.640 0.000 0.000 0.231 302 D C 0.041 176.330 176.300 -0.019 0.000 1.133 302 D CA 0.393 54.382 54.000 -0.017 0.000 0.862 302 D CB 0.876 41.664 40.800 -0.020 0.000 1.179 302 D HN -0.028 nan 8.370 nan 0.000 0.474 306 S N 0.679 116.366 115.700 -0.021 0.000 2.521 306 S HA 0.916 5.386 4.470 0.000 0.000 0.295 306 S C -0.877 173.709 174.600 -0.023 0.000 1.098 306 S CA -0.536 57.651 58.200 -0.020 0.000 0.999 306 S CB 2.346 65.536 63.200 -0.017 0.000 1.034 306 S HN 0.040 nan 8.310 nan 0.000 0.483 307 V N 2.320 122.219 119.914 -0.024 0.000 2.567 307 V HA 0.444 4.565 4.120 0.000 0.000 0.298 307 V C -0.431 175.648 176.094 -0.024 0.000 1.047 307 V CA -0.404 61.879 62.300 -0.027 0.000 0.880 307 V CB 1.325 33.128 31.823 -0.033 0.000 1.009 307 V HN 1.170 nan 8.190 nan 0.000 0.429 308 D N 4.729 125.116 120.400 -0.022 0.000 2.723 308 D HA -0.202 4.439 4.640 0.000 0.000 0.236 308 D C 0.650 176.940 176.300 -0.017 0.000 1.138 308 D CA 1.274 55.263 54.000 -0.019 0.000 0.676 308 D CB -0.911 39.877 40.800 -0.020 0.000 1.069 308 D HN 0.870 nan 8.370 nan 0.000 0.430 309 N N -0.961 117.730 118.700 -0.016 0.000 2.735 309 N HA -0.218 4.522 4.740 0.000 0.000 0.248 309 N C -0.856 174.645 175.510 -0.015 0.000 1.083 309 N CA 1.264 54.306 53.050 -0.014 0.000 0.703 309 N CB -0.506 37.974 38.487 -0.012 0.000 1.005 309 N HN 0.539 nan 8.380 nan 0.000 0.550 310 K N -0.692 119.698 120.400 -0.017 0.000 2.469 310 K HA 0.558 4.879 4.320 0.000 0.000 0.254 310 K C -2.301 174.288 176.600 -0.019 0.000 0.939 310 K CA -1.470 54.806 56.287 -0.018 0.000 0.812 310 K CB 1.963 34.451 32.500 -0.020 0.000 1.301 310 K HN -0.163 nan 8.250 nan 0.000 0.433 317 E N 1.350 121.527 120.200 -0.038 0.000 2.153 317 E HA -0.089 4.261 4.350 0.000 0.000 0.194 317 E C 1.530 178.106 176.600 -0.040 0.000 0.988 317 E CA 1.967 58.345 56.400 -0.037 0.000 0.811 317 E CB -0.225 29.457 29.700 -0.031 0.000 0.746 317 E HN 0.721 nan 8.360 nan 0.000 0.466 318 T N 1.762 116.291 114.554 -0.042 0.000 2.866 318 T HA -0.048 4.303 4.350 0.000 0.000 0.250 318 T C 2.049 176.717 174.700 -0.053 0.000 1.033 318 T CA 1.218 63.291 62.100 -0.045 0.000 1.145 318 T CB -0.187 68.653 68.868 -0.046 0.000 0.866 318 T HN 0.290 nan 8.240 nan 0.000 0.434 319 M N 1.042 120.606 119.600 -0.060 0.000 2.446 319 M HA 0.205 4.685 4.480 0.000 0.000 0.263 319 M C 2.182 178.443 176.300 -0.066 0.000 1.066 319 M CA 1.414 56.671 55.300 -0.071 0.000 1.087 319 M CB -0.447 32.106 32.600 -0.079 0.000 1.406 319 M HN 0.168 nan 8.290 nan 0.000 0.459 320 A N 0.290 123.074 122.820 -0.059 0.000 2.030 320 A HA -0.051 4.270 4.320 0.000 0.000 0.215 320 A C 2.169 179.725 177.584 -0.047 0.000 1.164 320 A CA 0.964 52.968 52.037 -0.056 0.000 0.697 320 A CB -0.468 18.497 19.000 -0.058 0.000 0.827 320 A HN 0.699 nan 8.150 nan 0.000 0.457 321 Q N -0.330 119.443 119.800 -0.044 0.000 2.049 321 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 321 Q C 1.903 177.882 176.000 -0.034 0.000 0.971 321 Q CA 1.746 57.527 55.803 -0.038 0.000 0.833 321 Q CB -0.176 28.540 28.738 -0.036 0.000 0.896 321 Q HN 0.381 nan 8.270 nan 0.000 0.434 322 V N 0.720 120.611 119.914 -0.039 0.000 2.626 322 V HA -0.105 4.016 4.120 0.000 0.000 0.252 322 V C 2.013 178.094 176.094 -0.021 0.000 1.067 322 V CA 1.705 63.984 62.300 -0.035 0.000 1.081 322 V CB -0.484 31.308 31.823 -0.052 0.000 0.686 322 V HN 0.487 nan 8.190 nan 0.000 0.468 323 A N -0.780 122.024 122.820 -0.027 0.000 2.067 323 A HA -0.179 4.141 4.320 0.000 0.000 0.219 323 A C 2.115 179.698 177.584 -0.001 0.000 1.158 323 A CA 1.633 53.663 52.037 -0.012 0.000 0.661 323 A CB -0.411 18.572 19.000 -0.028 0.000 0.801 323 A HN 0.689 nan 8.150 nan 0.000 0.452 324 E N -0.517 119.676 120.200 -0.012 0.000 2.444 324 E HA 0.207 4.558 4.350 0.000 0.000 0.191 324 E C -0.617 175.980 176.600 -0.005 0.000 1.041 324 E CA -0.332 56.061 56.400 -0.011 0.000 0.883 324 E CB -0.002 29.685 29.700 -0.021 0.000 1.024 324 E HN 0.602 nan 8.360 nan 0.000 0.470 325 I N 1.900 122.471 120.570 0.001 0.000 2.325 325 I HA 0.191 4.361 4.170 0.000 0.000 0.291 325 I C 0.753 176.879 176.117 0.015 0.000 1.019 325 I CA -0.394 60.908 61.300 0.004 0.000 1.302 325 I CB 1.133 39.133 38.000 0.001 0.000 1.401 325 I HN 0.021 nan 8.210 nan 0.000 0.485 326 R N 7.388 127.894 120.500 0.010 0.000 2.522 326 R HA 0.278 4.618 4.340 0.000 0.000 0.284 326 R C -2.726 173.587 176.300 0.022 0.000 1.032 326 R CA -1.279 54.829 56.100 0.014 0.000 1.049 326 R CB -1.255 29.049 30.300 0.007 0.000 0.956 326 R HN 0.360 nan 8.270 nan 0.000 0.422 327 P HA 0.207 nan 4.420 nan 0.000 0.264 327 P C 1.012 178.327 177.300 0.025 0.000 1.193 327 P CA 1.579 64.701 63.100 0.037 0.000 0.763 327 P CB 1.233 32.957 31.700 0.039 0.000 0.810 328 G N 1.684 110.499 108.800 0.025 0.000 2.284 328 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 328 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 328 G C 0.302 175.210 174.900 0.012 0.000 1.009 328 G CA -0.231 44.879 45.100 0.017 0.000 0.625 328 G HN 0.554 nan 8.290 nan 0.000 0.501 329 S N 0.277 115.984 115.700 0.011 0.000 2.565 329 S HA 0.563 5.033 4.470 0.000 0.000 0.276 329 S C 0.345 174.947 174.600 0.004 0.000 1.326 329 S CA -0.101 58.103 58.200 0.006 0.000 1.045 329 S CB 2.134 65.337 63.200 0.004 0.000 0.918 329 S HN 0.782 nan 8.310 nan 0.000 0.505 330 V N 4.152 124.067 119.914 0.001 0.000 2.483 330 V HA 0.544 4.664 4.120 0.000 0.000 0.295 330 V C -0.213 175.878 176.094 -0.007 0.000 1.035 330 V CA -0.522 61.777 62.300 -0.002 0.000 0.896 330 V CB 1.199 33.021 31.823 -0.002 0.000 0.986 330 V HN 0.751 nan 8.190 nan 0.000 0.447 331 I N 5.724 126.288 120.570 -0.011 0.000 2.534 331 I HA 0.380 4.550 4.170 0.000 0.000 0.286 331 I C -2.475 173.632 176.117 -0.017 0.000 1.094 331 I CA -1.732 59.559 61.300 -0.014 0.000 1.055 331 I CB 2.848 40.837 38.000 -0.018 0.000 1.225 331 I HN 0.468 nan 8.210 nan 0.000 0.435 344 L N 1.700 122.914 121.223 -0.014 0.000 2.305 344 L HA 0.752 5.092 4.340 0.000 0.000 0.281 344 L C 0.031 176.891 176.870 -0.016 0.000 1.085 344 L CA -0.098 54.733 54.840 -0.015 0.000 0.813 344 L CB 0.418 42.466 42.059 -0.019 0.000 1.157 344 L HN 0.541 nan 8.230 nan 0.000 0.436 345 Q N 3.292 123.084 119.800 -0.014 0.000 2.425 345 Q HA 0.542 4.882 4.340 0.000 0.000 0.254 345 Q C -0.915 175.077 176.000 -0.013 0.000 1.032 345 Q CA -0.548 55.247 55.803 -0.013 0.000 0.798 345 Q CB 2.416 31.149 28.738 -0.009 0.000 1.210 345 Q HN 0.721 nan 8.270 nan 0.000 0.491 346 V N 2.644 122.548 119.914 -0.018 0.000 2.483 346 V HA 0.463 4.583 4.120 0.000 0.000 0.295 346 V C -0.498 175.589 176.094 -0.013 0.000 1.035 346 V CA -0.133 62.156 62.300 -0.019 0.000 0.896 346 V CB 1.992 33.795 31.823 -0.033 0.000 0.986 346 V HN 0.677 nan 8.190 nan 0.000 0.447 347 T N 8.501 123.052 114.554 -0.005 0.000 2.738 347 T HA 0.449 4.799 4.350 0.000 0.000 0.298 347 T C 0.030 174.738 174.700 0.013 0.000 0.962 347 T CA -0.231 61.871 62.100 0.005 0.000 0.972 347 T CB 0.162 69.037 68.868 0.011 0.000 0.928 347 T HN 0.493 nan 8.240 nan 0.000 0.474 348 I N 4.550 125.127 120.570 0.012 0.000 2.598 348 I HA 0.093 4.263 4.170 0.000 0.000 0.284 348 I C 0.844 176.995 176.117 0.057 0.000 1.140 348 I CA 0.260 61.577 61.300 0.029 0.000 1.420 348 I CB 0.163 38.175 38.000 0.019 0.000 1.387 348 I HN 0.570 nan 8.210 nan 0.000 0.553 349 Q N 4.475 124.336 119.800 0.103 0.000 2.934 349 Q HA 0.391 4.731 4.340 0.000 0.000 0.219 349 Q C -0.263 175.820 176.000 0.138 0.000 1.024 349 Q CA -0.760 55.108 55.803 0.109 0.000 0.928 349 Q CB 0.909 29.717 28.738 0.118 0.000 1.594 349 Q HN 0.555 nan 8.270 nan 0.000 0.485 350 E N 0.488 120.750 120.200 0.104 0.000 2.249 350 E HA 0.119 4.469 4.350 0.000 0.000 0.280 350 E C -1.383 175.264 176.600 0.079 0.000 1.016 350 E CA -0.265 56.187 56.400 0.086 0.000 0.830 350 E CB 0.661 30.374 29.700 0.021 0.000 1.081 350 E HN 0.496 nan 8.360 nan 0.000 0.395 351 Y N 5.960 126.235 120.300 -0.042 0.000 2.452 351 Y HA 0.330 4.880 4.550 0.000 0.000 0.348 351 Y C -2.145 173.628 175.900 -0.212 0.000 0.985 351 Y CA -2.382 55.579 58.100 -0.231 0.000 1.214 351 Y CB 0.809 39.215 38.460 -0.090 0.000 1.136 351 Y HN 0.439 nan 8.280 nan 0.000 0.523 352 P HA 0.147 nan 4.420 nan 0.000 0.266 352 P C -0.605 176.093 177.300 -1.003 0.000 1.215 352 P CA 0.301 63.002 63.100 -0.665 0.000 0.763 352 P CB 1.554 32.982 31.700 -0.454 0.000 0.806 353 A N 2.796 125.250 122.820 -0.609 0.000 2.417 353 A HA 0.402 4.723 4.320 0.000 0.000 0.224 353 A C 0.947 178.396 177.584 -0.225 0.000 2.273 353 A CA 1.076 52.848 52.037 -0.442 0.000 1.018 353 A CB -1.028 17.850 19.000 -0.203 0.000 1.400 353 A HN 0.539 nan 8.150 nan 0.000 0.580 354 T N 0.000 114.470 114.554 -0.140 0.000 3.816 354 T HA 0.000 4.350 4.350 0.000 0.000 0.228 354 T CA 0.000 62.049 62.100 -0.084 0.000 1.349 354 T CB 0.000 68.817 68.868 -0.085 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658