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 1ed6_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLV LPRKLQTRPS DATA SEQUENCE PGPPPAEQLL SQARDFINQY YSSIKRSGSQ AHEERLQEVE AEVASTGTYH DATA SEQUENCE LRESELVFGA KQAWRNAPRC VGRIQWGKLQ VFDARDCSSA QEMFTYICNH DATA SEQUENCE IKYATNRGNL RSAITVFPQR APGRGDFRIW NSQLVRYAGY RQQDGSVRGD DATA SEQUENCE PANVEITELC IQHGWTPGNG RFDVLPLLLQ APDEAPELFV LPPELVLEVP DATA SEQUENCE LEHPTLEWFA ALGLRWYALP AVSNMLLEIG GLEFSAAPFS GWYMSTEIGT DATA SEQUENCE RNLCDPHRYN ILEDVAVCMD LDTRTTSSLW KDKAAVEINL AVLHSFQLAK DATA SEQUENCE VTIVDHHAAT VSFMKHLDNE QKARGGCPAD WAWIVPPISG SLTPVFHQEM DATA SEQUENCE VNYILSPAFR YQPDPW 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 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 67 G C 0.000 174.830 174.900 -0.116 0.000 0.946 67 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 68 P HA 0.273 nan 4.420 nan 0.000 0.264 68 P C -0.135 177.154 177.300 -0.018 0.000 1.193 68 P CA 0.138 63.129 63.100 -0.181 0.000 0.763 68 P CB 0.583 31.949 31.700 -0.556 0.000 0.810 69 K N 2.655 122.987 120.400 -0.113 0.000 2.836 69 K HA 0.150 4.475 4.320 0.008 0.000 0.236 69 K C -0.331 175.980 176.600 -0.481 0.000 1.015 69 K CA 0.220 56.329 56.287 -0.298 0.000 1.194 69 K CB -0.456 31.808 32.500 -0.392 0.000 1.002 69 K HN 0.389 nan 8.250 nan 0.000 0.479 70 F N 0.305 120.276 119.950 0.035 0.000 2.611 70 F HA 0.349 4.881 4.527 0.009 0.000 0.324 70 F C -2.199 173.691 175.800 0.150 0.000 1.061 70 F CA -3.336 54.705 58.000 0.068 0.000 0.954 70 F CB 0.352 39.391 39.000 0.064 0.000 1.301 70 F HN -0.171 nan 8.300 nan 0.000 0.482 71 P HA 0.026 nan 4.420 nan 0.000 0.261 71 P C -0.742 176.648 177.300 0.150 0.000 1.183 71 P CA -0.062 63.143 63.100 0.176 0.000 0.761 71 P CB 0.383 32.154 31.700 0.119 0.000 0.785 72 R N 3.312 123.845 120.500 0.054 0.000 2.265 72 R HA 0.376 4.721 4.340 0.008 0.000 0.314 72 R C -1.254 174.944 176.300 -0.170 0.000 1.053 72 R CA -0.456 55.501 56.100 -0.238 0.000 0.931 72 R CB 0.449 30.626 30.300 -0.206 0.000 1.024 72 R HN 0.211 nan 8.270 nan 0.000 0.457 73 V N 5.219 124.994 119.914 -0.232 0.000 2.448 73 V HA 0.357 4.482 4.120 0.008 0.000 0.295 73 V C -0.226 175.782 176.094 -0.144 0.000 1.025 73 V CA -0.715 61.523 62.300 -0.103 0.000 0.859 73 V CB 1.439 33.241 31.823 -0.035 0.000 0.988 73 V HN 0.766 nan 8.190 nan 0.000 0.431 74 K N 3.736 124.077 120.400 -0.098 0.000 2.267 74 K HA 0.461 4.786 4.320 0.008 0.000 0.246 74 K C -0.709 175.824 176.600 -0.112 0.000 0.954 74 K CA -0.746 55.417 56.287 -0.206 0.000 0.824 74 K CB 1.625 33.862 32.500 -0.439 0.000 1.167 74 K HN 0.696 nan 8.250 nan 0.000 0.431 75 N N 3.834 122.444 118.700 -0.151 0.000 2.476 75 N HA 0.119 4.864 4.740 0.008 0.000 0.257 75 N C -0.357 175.120 175.510 -0.054 0.000 0.970 75 N CA -0.399 52.668 53.050 0.029 0.000 0.938 75 N CB 0.500 39.021 38.487 0.055 0.000 1.144 75 N HN 0.670 nan 8.380 nan 0.000 0.500 76 W N 2.015 123.389 121.300 0.122 0.000 2.699 76 W HA 0.095 4.760 4.660 0.008 0.000 0.249 76 W C 2.056 178.618 176.519 0.071 0.000 1.280 76 W CA 0.010 57.418 57.345 0.106 0.000 1.345 76 W CB 0.244 29.793 29.460 0.148 0.000 1.128 76 W HN 0.647 nan 8.180 nan 0.000 0.642 77 E N 0.489 120.830 120.200 0.235 0.000 2.060 77 E HA -0.102 4.253 4.350 0.008 0.000 0.189 77 E C 1.657 178.284 176.600 0.045 0.000 0.974 77 E CA 0.974 57.415 56.400 0.069 0.000 0.808 77 E CB -0.237 29.477 29.700 0.023 0.000 0.768 77 E HN 0.248 nan 8.360 nan 0.000 0.453 78 L N -0.568 120.680 121.223 0.042 0.000 2.607 78 L HA 0.307 4.652 4.340 0.008 0.000 0.228 78 L C 1.470 178.322 176.870 -0.030 0.000 1.123 78 L CA 0.348 55.193 54.840 0.007 0.000 0.890 78 L CB 0.514 42.580 42.059 0.013 0.000 1.103 78 L HN 0.391 nan 8.230 nan 0.000 0.468 79 G N 0.600 109.360 108.800 -0.068 0.000 2.196 79 G HA2 -0.349 3.616 3.960 0.008 0.000 0.268 79 G HA3 -0.349 3.616 3.960 0.008 0.000 0.268 79 G C 0.473 175.283 174.900 -0.150 0.000 0.975 79 G CA 0.618 45.634 45.100 -0.140 0.000 0.648 79 G HN 0.507 nan 8.290 nan 0.000 0.538 80 S N -0.034 115.599 115.700 -0.111 0.000 2.592 80 S HA 0.752 5.227 4.470 0.008 0.000 0.271 80 S C 0.198 174.712 174.600 -0.144 0.000 1.326 80 S CA -0.611 57.530 58.200 -0.099 0.000 1.024 80 S CB 2.005 65.170 63.200 -0.058 0.000 0.921 80 S HN 0.402 nan 8.310 nan 0.000 0.527 81 I N 1.836 122.324 120.570 -0.137 0.000 2.740 81 I HA 0.616 4.791 4.170 0.008 0.000 0.303 81 I C 0.272 176.280 176.117 -0.182 0.000 1.044 81 I CA -0.239 60.941 61.300 -0.199 0.000 1.064 81 I CB 1.936 39.803 38.000 -0.222 0.000 1.249 81 I HN 1.083 nan 8.210 nan 0.000 0.433 82 T N 1.180 115.570 114.554 -0.274 0.000 2.816 82 T HA 0.675 5.030 4.350 0.008 0.000 0.299 82 T C -1.474 173.003 174.700 -0.372 0.000 1.230 82 T CA -0.713 61.275 62.100 -0.186 0.000 1.007 82 T CB 1.896 70.714 68.868 -0.082 0.000 1.289 82 T HN 0.266 nan 8.240 nan 0.000 0.508 83 Y N 0.239 120.518 120.300 -0.036 0.000 2.361 83 Y HA 0.483 5.038 4.550 0.008 0.000 0.337 83 Y C -0.144 175.707 175.900 -0.081 0.000 0.965 83 Y CA -0.959 57.126 58.100 -0.026 0.000 1.091 83 Y CB 1.745 40.194 38.460 -0.018 0.000 1.182 83 Y HN 0.729 nan 8.280 nan 0.000 0.450 84 D N 2.065 122.516 120.400 0.085 0.000 2.316 84 D HA 0.090 4.735 4.640 0.008 0.000 0.245 84 D C 0.692 176.949 176.300 -0.071 0.000 1.171 84 D CA 0.173 54.181 54.000 0.014 0.000 0.856 84 D CB 1.334 42.175 40.800 0.067 0.000 1.090 84 D HN 0.794 nan 8.370 nan 0.000 0.476 85 T N 1.102 115.502 114.554 -0.255 0.000 3.001 85 T HA -0.038 4.317 4.350 0.008 0.000 0.251 85 T C 1.791 176.386 174.700 -0.176 0.000 1.040 85 T CA -0.275 61.537 62.100 -0.480 0.000 0.985 85 T CB 0.114 68.475 68.868 -0.845 0.000 1.011 85 T HN 0.251 nan 8.240 nan 0.000 0.509 86 L N 2.500 123.650 121.223 -0.122 0.000 2.201 86 L HA 0.074 4.419 4.340 0.008 0.000 0.212 86 L C 2.597 179.362 176.870 -0.175 0.000 1.105 86 L CA 1.141 55.945 54.840 -0.059 0.000 0.775 86 L CB -0.947 41.146 42.059 0.058 0.000 0.913 86 L HN 0.655 nan 8.230 nan 0.000 0.440 87 C N -1.527 117.478 119.300 -0.492 0.000 2.419 87 C HA 0.038 4.503 4.460 0.008 0.000 0.281 87 C C 2.817 177.605 174.990 -0.337 0.000 1.336 87 C CA 0.172 58.611 59.018 -0.966 0.000 1.770 87 C CB -2.170 24.939 27.740 -1.052 0.000 1.929 87 C HN 0.582 nan 8.230 nan 0.000 0.509 88 A N 0.205 122.962 122.820 -0.106 0.000 2.076 88 A HA -0.147 4.178 4.320 0.008 0.000 0.220 88 A C 2.268 179.850 177.584 -0.002 0.000 1.160 88 A CA 1.645 53.688 52.037 0.010 0.000 0.653 88 A CB -0.486 18.608 19.000 0.156 0.000 0.801 88 A HN 0.741 nan 8.150 nan 0.000 0.455 89 Q N -0.094 119.696 119.800 -0.016 0.000 2.425 89 Q HA 0.058 4.403 4.340 0.008 0.000 0.204 89 Q C 0.743 176.771 176.000 0.047 0.000 0.933 89 Q CA 0.325 56.144 55.803 0.026 0.000 0.939 89 Q CB -0.214 28.549 28.738 0.042 0.000 1.044 89 Q HN 0.527 nan 8.270 nan 0.000 0.513 90 S N 1.493 117.211 115.700 0.029 0.000 2.515 90 S HA -0.010 4.465 4.470 0.008 0.000 0.285 90 S C 0.546 175.182 174.600 0.060 0.000 1.265 90 S CA 0.110 58.361 58.200 0.085 0.000 1.079 90 S CB 0.256 63.510 63.200 0.091 0.000 0.877 90 S HN 0.164 nan 8.310 nan 0.000 0.493 91 Q N 3.656 123.496 119.800 0.068 0.000 2.302 91 Q HA 0.291 4.636 4.340 0.008 0.000 0.332 91 Q C -0.382 175.647 176.000 0.048 0.000 0.913 91 Q CA -0.072 55.763 55.803 0.053 0.000 1.098 91 Q CB 0.500 29.272 28.738 0.056 0.000 1.236 91 Q HN 0.764 nan 8.270 nan 0.000 0.436 92 Q N 0.674 120.505 119.800 0.052 0.000 2.616 92 Q HA 0.121 4.466 4.340 0.008 0.000 0.254 92 Q C -1.831 174.201 176.000 0.052 0.000 0.975 92 Q CA -0.336 55.493 55.803 0.045 0.000 0.976 92 Q CB 1.675 30.437 28.738 0.039 0.000 1.594 92 Q HN 0.177 nan 8.270 nan 0.000 0.425 93 D N 1.311 121.737 120.400 0.043 0.000 2.312 93 D HA 0.460 5.105 4.640 0.008 0.000 0.248 93 D C 0.234 176.562 176.300 0.047 0.000 1.086 93 D CA -0.023 54.005 54.000 0.046 0.000 0.948 93 D CB 1.505 42.326 40.800 0.035 0.000 1.162 93 D HN 0.643 nan 8.370 nan 0.000 0.446 94 G N -0.027 108.805 108.800 0.054 0.000 2.736 94 G HA2 0.316 4.281 3.960 0.008 0.000 0.229 94 G HA3 0.316 4.281 3.960 0.008 0.000 0.229 94 G C -1.794 173.133 174.900 0.044 0.000 1.380 94 G CA -0.590 44.540 45.100 0.051 0.000 1.040 94 G HN 0.282 nan 8.290 nan 0.000 0.568 95 P HA 0.152 nan 4.420 nan 0.000 0.239 95 P C 0.421 177.744 177.300 0.038 0.000 1.188 95 P CA 0.027 63.152 63.100 0.041 0.000 0.794 95 P CB 0.189 31.916 31.700 0.046 0.000 0.937 96 C N 1.038 120.362 119.300 0.042 0.000 2.595 96 C HA 0.540 5.005 4.460 0.008 0.000 0.384 96 C C 1.140 176.149 174.990 0.030 0.000 1.289 96 C CA 0.279 59.319 59.018 0.037 0.000 2.372 96 C CB 0.425 28.191 27.740 0.042 0.000 2.593 96 C HN 0.368 nan 8.230 nan 0.000 0.639 97 T N -1.669 112.899 114.554 0.024 0.000 2.843 97 T HA 0.402 4.758 4.350 0.008 0.000 0.302 97 T C -2.479 172.230 174.700 0.016 0.000 1.232 97 T CA -1.101 61.011 62.100 0.019 0.000 1.009 97 T CB 1.363 70.240 68.868 0.016 0.000 1.254 97 T HN 0.266 nan 8.240 nan 0.000 0.504 98 P HA -0.013 nan 4.420 nan 0.000 0.220 98 P C 1.439 178.744 177.300 0.008 0.000 1.144 98 P CA 0.710 63.816 63.100 0.010 0.000 0.800 98 P CB 0.133 31.837 31.700 0.006 0.000 0.772 99 R N -0.263 120.243 120.500 0.009 0.000 2.093 99 R HA -0.028 4.317 4.340 0.008 0.000 0.224 99 R C 0.578 176.883 176.300 0.008 0.000 1.101 99 R CA 0.867 56.972 56.100 0.008 0.000 0.979 99 R CB 0.206 30.510 30.300 0.008 0.000 0.877 99 R HN 0.056 nan 8.270 nan 0.000 0.441 100 R N -0.343 120.164 120.500 0.011 0.000 2.594 100 R HA 0.139 4.484 4.340 0.008 0.000 0.265 100 R C -1.844 174.466 176.300 0.016 0.000 1.070 100 R CA -0.753 55.353 56.100 0.011 0.000 0.909 100 R CB 0.001 30.308 30.300 0.011 0.000 1.243 100 R HN 0.091 nan 8.270 nan 0.000 0.455 101 C N 4.363 123.672 119.300 0.015 0.000 2.325 101 C HA 0.517 4.982 4.460 0.008 0.000 0.347 101 C C 0.885 175.892 174.990 0.028 0.000 1.263 101 C CA -0.635 58.396 59.018 0.021 0.000 1.806 101 C CB -1.062 26.687 27.740 0.014 0.000 2.405 101 C HN 0.759 nan 8.230 nan 0.000 0.537 102 L N 5.808 127.054 121.223 0.038 0.000 3.017 102 L HA 0.274 4.619 4.340 0.008 0.000 0.255 102 L C 2.103 179.011 176.870 0.064 0.000 1.247 102 L CA 0.248 55.116 54.840 0.046 0.000 1.038 102 L CB -0.164 41.921 42.059 0.043 0.000 1.380 102 L HN 1.019 nan 8.230 nan 0.000 0.548 103 G N 0.245 109.085 108.800 0.067 0.000 2.498 103 G HA2 -0.249 3.716 3.960 0.008 0.000 0.219 103 G HA3 -0.249 3.716 3.960 0.008 0.000 0.219 103 G C 1.589 176.567 174.900 0.131 0.000 1.119 103 G CA 1.116 46.271 45.100 0.091 0.000 0.766 103 G HN 0.520 nan 8.290 nan 0.000 0.552 104 S N -0.551 115.221 115.700 0.120 0.000 2.528 104 S HA 0.286 4.761 4.470 0.008 0.000 0.219 104 S C 0.685 175.383 174.600 0.164 0.000 0.985 104 S CA -0.434 57.858 58.200 0.152 0.000 0.914 104 S CB 0.001 63.264 63.200 0.106 0.000 0.776 104 S HN -0.017 nan 8.310 nan 0.000 0.526 105 L N 2.447 123.749 121.223 0.131 0.000 2.455 105 L HA 0.216 4.561 4.340 0.008 0.000 0.272 105 L C 1.418 178.391 176.870 0.173 0.000 1.174 105 L CA 0.174 55.087 54.840 0.121 0.000 0.869 105 L CB 0.534 42.642 42.059 0.083 0.000 1.130 105 L HN -0.013 nan 8.230 nan 0.000 0.474 106 V N 4.018 124.046 119.914 0.189 0.000 2.307 106 V HA -0.124 4.001 4.120 0.008 0.000 0.245 106 V C 0.975 177.152 176.094 0.139 0.000 1.045 106 V CA 1.308 63.762 62.300 0.257 0.000 1.024 106 V CB -0.277 31.693 31.823 0.245 0.000 0.651 106 V HN 0.535 nan 8.190 nan 0.000 0.449 107 L N 2.897 124.151 121.223 0.051 0.000 2.502 107 L HA 0.381 4.726 4.340 0.008 0.000 0.247 107 L C -2.471 174.426 176.870 0.046 0.000 1.180 107 L CA -1.116 53.728 54.840 0.007 0.000 0.956 107 L CB 0.983 42.973 42.059 -0.115 0.000 1.282 107 L HN 0.208 nan 8.230 nan 0.000 0.470 108 P HA 0.223 nan 4.420 nan 0.000 0.292 108 P C -0.413 176.922 177.300 0.057 0.000 1.326 108 P CA -0.664 62.472 63.100 0.060 0.000 0.787 108 P CB 0.961 32.699 31.700 0.064 0.000 0.903 109 R N 3.994 124.518 120.500 0.040 0.000 2.816 109 R HA -0.000 4.345 4.340 0.008 0.000 0.344 109 R C 0.759 177.080 176.300 0.035 0.000 1.065 109 R CA 0.502 56.623 56.100 0.035 0.000 0.995 109 R CB -0.209 30.103 30.300 0.021 0.000 0.984 109 R HN 0.512 nan 8.270 nan 0.000 0.435 110 K N 1.013 121.438 120.400 0.042 0.000 2.873 110 K HA 0.100 4.425 4.320 0.008 0.000 0.241 110 K C 1.719 178.337 176.600 0.031 0.000 1.985 110 K CA -0.056 56.252 56.287 0.035 0.000 1.171 110 K CB -0.550 31.973 32.500 0.038 0.000 2.288 110 K HN 0.086 nan 8.250 nan 0.000 0.422 111 L N 2.411 123.655 121.223 0.034 0.000 2.141 111 L HA 0.025 4.370 4.340 0.008 0.000 0.209 111 L C 0.936 177.823 176.870 0.029 0.000 1.094 111 L CA 0.907 55.759 54.840 0.020 0.000 0.763 111 L CB -1.080 40.977 42.059 -0.003 0.000 0.908 111 L HN 0.286 nan 8.230 nan 0.000 0.437 112 Q N 1.626 121.459 119.800 0.055 0.000 3.892 112 Q HA -0.175 4.170 4.340 0.008 0.000 0.387 112 Q C 0.325 176.339 176.000 0.024 0.000 1.062 112 Q CA 0.681 56.516 55.803 0.054 0.000 1.333 112 Q CB -0.422 28.340 28.738 0.041 0.000 0.993 112 Q HN 0.492 nan 8.270 nan 0.000 0.454 113 T N 1.849 116.415 114.554 0.021 0.000 4.320 113 T HA 0.239 4.594 4.350 0.008 0.000 0.221 113 T C 0.310 175.003 174.700 -0.011 0.000 0.896 113 T CA -0.680 61.420 62.100 0.001 0.000 0.928 113 T CB -0.125 68.742 68.868 -0.002 0.000 1.369 113 T HN 0.406 nan 8.240 nan 0.000 0.836 114 R N 2.270 122.762 120.500 -0.013 0.000 2.678 114 R HA 0.127 4.472 4.340 0.008 0.000 0.264 114 R C -2.436 173.846 176.300 -0.030 0.000 0.995 114 R CA -1.448 54.636 56.100 -0.026 0.000 1.098 114 R CB -0.500 29.788 30.300 -0.021 0.000 0.949 114 R HN 0.229 nan 8.270 nan 0.000 0.422 115 P HA 0.010 nan 4.420 nan 0.000 0.258 115 P C -1.082 176.203 177.300 -0.026 0.000 1.214 115 P CA 0.488 63.566 63.100 -0.036 0.000 0.872 115 P CB 0.392 32.065 31.700 -0.045 0.000 0.890 116 S N 3.457 119.143 115.700 -0.023 0.000 2.790 116 S HA 0.341 4.816 4.470 0.008 0.000 0.202 116 S C -1.558 173.031 174.600 -0.017 0.000 1.383 116 S CA -1.219 56.970 58.200 -0.018 0.000 1.026 116 S CB 0.355 63.544 63.200 -0.018 0.000 1.253 116 S HN 0.163 nan 8.310 nan 0.000 0.489 117 P HA -0.028 nan 4.420 nan 0.000 0.214 117 P C 1.023 178.319 177.300 -0.007 0.000 1.169 117 P CA 1.249 64.344 63.100 -0.009 0.000 0.908 117 P CB -0.456 31.240 31.700 -0.006 0.000 0.791 118 G N 1.054 109.851 108.800 -0.005 0.000 2.340 118 G HA2 0.226 4.191 3.960 0.008 0.000 0.245 118 G HA3 0.226 4.191 3.960 0.008 0.000 0.245 118 G C -2.350 172.546 174.900 -0.005 0.000 1.294 118 G CA -0.583 44.515 45.100 -0.003 0.000 0.896 118 G HN 0.116 nan 8.290 nan 0.000 0.522 119 P HA 0.051 nan 4.420 nan 0.000 0.261 119 P C -1.655 175.643 177.300 -0.004 0.000 1.173 119 P CA -0.465 62.632 63.100 -0.006 0.000 0.760 119 P CB 0.142 31.843 31.700 0.000 0.000 0.783 120 P HA 0.107 nan 4.420 nan 0.000 0.268 120 P C -2.475 174.828 177.300 0.005 0.000 1.208 120 P CA -1.128 61.971 63.100 -0.003 0.000 0.777 120 P CB -0.617 31.079 31.700 -0.006 0.000 0.875 121 P HA 0.014 nan 4.420 nan 0.000 0.259 121 P C 0.959 178.266 177.300 0.012 0.000 1.211 121 P CA 0.314 63.419 63.100 0.008 0.000 0.810 121 P CB -0.120 31.584 31.700 0.008 0.000 0.815 122 A N 3.970 126.798 122.820 0.013 0.000 2.054 122 A HA -0.289 4.036 4.320 0.008 0.000 0.223 122 A C 2.126 179.718 177.584 0.013 0.000 1.169 122 A CA 1.932 53.979 52.037 0.016 0.000 0.655 122 A CB -0.836 18.172 19.000 0.014 0.000 0.812 122 A HN 0.576 nan 8.150 nan 0.000 0.462 123 E N -1.313 118.893 120.200 0.010 0.000 2.072 123 E HA -0.234 4.121 4.350 0.008 0.000 0.190 123 E C 2.198 178.805 176.600 0.012 0.000 0.982 123 E CA 1.301 57.706 56.400 0.007 0.000 0.803 123 E CB -0.082 29.621 29.700 0.006 0.000 0.755 123 E HN 0.658 nan 8.360 nan 0.000 0.453 124 Q N 0.399 120.208 119.800 0.015 0.000 2.083 124 Q HA -0.106 4.239 4.340 0.008 0.000 0.198 124 Q C 2.021 178.039 176.000 0.030 0.000 0.969 124 Q CA 0.945 56.760 55.803 0.020 0.000 0.838 124 Q CB -0.258 28.490 28.738 0.016 0.000 0.900 124 Q HN 0.329 nan 8.270 nan 0.000 0.436 125 L N -0.309 120.934 121.223 0.034 0.000 2.141 125 L HA -0.081 4.264 4.340 0.008 0.000 0.209 125 L C 1.891 178.797 176.870 0.059 0.000 1.094 125 L CA 1.362 56.238 54.840 0.059 0.000 0.763 125 L CB -0.545 41.555 42.059 0.068 0.000 0.908 125 L HN 0.346 nan 8.230 nan 0.000 0.437 126 L N -0.630 120.607 121.223 0.023 0.000 2.005 126 L HA -0.168 4.177 4.340 0.008 0.000 0.207 126 L C 2.746 179.618 176.870 0.003 0.000 1.072 126 L CA 2.178 57.011 54.840 -0.011 0.000 0.744 126 L CB -1.128 40.921 42.059 -0.017 0.000 0.895 126 L HN 0.626 nan 8.230 nan 0.000 0.433 127 S N -1.230 114.482 115.700 0.020 0.000 2.382 127 S HA -0.259 4.216 4.470 0.008 0.000 0.228 127 S C 1.808 176.445 174.600 0.062 0.000 1.027 127 S CA 1.117 59.336 58.200 0.032 0.000 0.991 127 S CB -0.430 62.787 63.200 0.029 0.000 0.823 127 S HN 0.495 nan 8.310 nan 0.000 0.469 128 Q N 0.958 120.803 119.800 0.074 0.000 2.119 128 Q HA 0.104 4.449 4.340 0.008 0.000 0.201 128 Q C 2.583 178.685 176.000 0.169 0.000 0.972 128 Q CA 1.271 57.140 55.803 0.110 0.000 0.847 128 Q CB -0.473 28.321 28.738 0.094 0.000 0.903 128 Q HN 0.769 nan 8.270 nan 0.000 0.433 129 A N 1.004 123.907 122.820 0.139 0.000 1.873 129 A HA -0.181 4.144 4.320 0.008 0.000 0.215 129 A C 1.960 179.623 177.584 0.131 0.000 1.186 129 A CA 1.205 53.324 52.037 0.137 0.000 0.616 129 A CB -0.370 18.510 19.000 -0.200 0.000 0.823 129 A HN 0.194 nan 8.150 nan 0.000 0.442 130 R N -0.608 119.928 120.500 0.060 0.000 2.091 130 R HA -0.186 4.159 4.340 0.008 0.000 0.238 130 R C 2.029 178.406 176.300 0.127 0.000 1.136 130 R CA 1.759 57.898 56.100 0.065 0.000 0.959 130 R CB -0.432 29.882 30.300 0.023 0.000 0.856 130 R HN 0.738 nan 8.270 nan 0.000 0.437 131 D N -0.100 120.386 120.400 0.143 0.000 2.097 131 D HA -0.210 4.435 4.640 0.008 0.000 0.195 131 D C 1.672 178.100 176.300 0.212 0.000 0.989 131 D CA 1.053 55.147 54.000 0.157 0.000 0.827 131 D CB -0.089 40.800 40.800 0.147 0.000 0.966 131 D HN 0.131 nan 8.370 nan 0.000 0.456 132 F N 0.974 121.019 119.950 0.158 0.000 2.102 132 F HA -0.128 4.404 4.527 0.007 0.000 0.298 132 F C 1.980 177.936 175.800 0.261 0.000 1.105 132 F CA 1.175 59.306 58.000 0.218 0.000 1.239 132 F CB -0.344 38.791 39.000 0.225 0.000 0.991 132 F HN -0.002 nan 8.300 nan 0.000 0.474 133 I N 1.048 121.644 120.570 0.044 0.000 2.208 133 I HA -0.335 3.840 4.170 0.008 0.000 0.245 133 I C 2.037 178.190 176.117 0.060 0.000 1.097 133 I CA 1.347 62.673 61.300 0.043 0.000 1.363 133 I CB -1.680 36.456 38.000 0.226 0.000 1.051 133 I HN 0.259 nan 8.210 nan 0.000 0.413 134 N N 0.917 119.688 118.700 0.117 0.000 2.120 134 N HA -0.193 4.552 4.740 0.008 0.000 0.188 134 N C 1.842 177.299 175.510 -0.088 0.000 1.024 134 N CA 1.105 54.203 53.050 0.079 0.000 0.852 134 N CB -0.383 38.199 38.487 0.157 0.000 1.003 134 N HN 0.501 nan 8.380 nan 0.000 0.424 135 Q N -0.586 119.175 119.800 -0.065 0.000 2.096 135 Q HA -0.199 4.146 4.340 0.008 0.000 0.204 135 Q C 1.794 177.582 176.000 -0.352 0.000 0.982 135 Q CA 1.398 57.167 55.803 -0.056 0.000 0.850 135 Q CB -0.268 28.566 28.738 0.159 0.000 0.901 135 Q HN 0.474 nan 8.270 nan 0.000 0.422 136 Y N -0.128 119.740 120.300 -0.720 0.000 2.163 136 Y HA -0.271 4.283 4.550 0.007 0.000 0.288 136 Y C 1.679 177.057 175.900 -0.870 0.000 1.136 136 Y CA 1.510 58.925 58.100 -1.142 0.000 1.147 136 Y CB -0.442 37.425 38.460 -0.989 0.000 0.987 136 Y HN 0.075 nan 8.280 nan 0.000 0.509 137 Y N -0.716 119.109 120.300 -0.792 0.000 2.352 137 Y HA -0.168 4.387 4.550 0.010 0.000 0.292 137 Y C 3.019 178.559 175.900 -0.599 0.000 1.136 137 Y CA 1.583 59.209 58.100 -0.790 0.000 1.227 137 Y CB -0.717 37.176 38.460 -0.945 0.000 0.991 137 Y HN 0.195 nan 8.280 nan 0.000 0.545 138 S N -0.403 115.066 115.700 -0.386 0.000 2.343 138 S HA -0.237 4.238 4.470 0.008 0.000 0.219 138 S C 2.468 176.887 174.600 -0.302 0.000 1.033 138 S CA 1.738 59.790 58.200 -0.247 0.000 1.014 138 S CB -0.816 62.293 63.200 -0.152 0.000 0.915 138 S HN 0.626 nan 8.310 nan 0.000 0.435 139 S N 2.051 117.499 115.700 -0.419 0.000 2.407 139 S HA -0.166 4.309 4.470 0.008 0.000 0.235 139 S C 1.624 175.990 174.600 -0.389 0.000 1.036 139 S CA 1.533 59.509 58.200 -0.373 0.000 1.013 139 S CB -1.110 61.741 63.200 -0.581 0.000 0.820 139 S HN 0.811 nan 8.310 nan 0.000 0.476 140 I N -3.298 116.929 120.570 -0.571 0.000 3.891 140 I HA 0.399 4.574 4.170 0.008 0.000 0.331 140 I C -0.425 175.520 176.117 -0.286 0.000 1.406 140 I CA -0.645 60.389 61.300 -0.444 0.000 1.139 140 I CB -0.140 37.493 38.000 -0.612 0.000 1.056 140 I HN -0.136 nan 8.210 nan 0.000 0.399 141 K N 2.546 122.804 120.400 -0.235 0.000 3.419 141 K HA -0.159 4.166 4.320 0.008 0.000 0.272 141 K C -0.057 176.481 176.600 -0.103 0.000 0.973 141 K CA 0.433 56.638 56.287 -0.138 0.000 0.749 141 K CB -1.306 31.135 32.500 -0.098 0.000 1.403 141 K HN 0.598 nan 8.250 nan 0.000 0.456 142 R N -0.967 119.477 120.500 -0.094 0.000 2.563 142 R HA 0.091 4.436 4.340 0.008 0.000 0.443 142 R C -0.320 176.022 176.300 0.070 0.000 0.956 142 R CA -0.286 55.820 56.100 0.011 0.000 1.141 142 R CB 0.581 30.923 30.300 0.070 0.000 1.553 142 R HN 0.095 nan 8.270 nan 0.000 0.577 143 S N 0.053 115.762 115.700 0.016 0.000 2.558 143 S HA 0.233 4.708 4.470 0.008 0.000 0.293 143 S C 1.348 176.044 174.600 0.161 0.000 1.292 143 S CA 1.282 59.539 58.200 0.094 0.000 1.063 143 S CB 0.719 63.944 63.200 0.041 0.000 0.831 143 S HN 0.654 nan 8.310 nan 0.000 0.499 144 G N 2.069 111.049 108.800 0.299 0.000 2.189 144 G HA2 -0.328 3.637 3.960 0.008 0.000 0.267 144 G HA3 -0.328 3.637 3.960 0.008 0.000 0.267 144 G C 0.350 175.263 174.900 0.021 0.000 0.975 144 G CA 0.467 45.606 45.100 0.065 0.000 0.644 144 G HN 1.208 nan 8.290 nan 0.000 0.537 145 S N -0.860 114.879 115.700 0.065 0.000 2.606 145 S HA 0.401 4.876 4.470 0.008 0.000 0.257 145 S C 1.334 175.920 174.600 -0.023 0.000 1.327 145 S CA 0.754 58.970 58.200 0.027 0.000 0.984 145 S CB 1.308 64.549 63.200 0.068 0.000 0.941 145 S HN 0.562 nan 8.310 nan 0.000 0.576 146 Q N 0.461 120.250 119.800 -0.017 0.000 2.123 146 Q HA -0.058 4.287 4.340 0.008 0.000 0.199 146 Q C 2.232 178.204 176.000 -0.047 0.000 0.966 146 Q CA 1.261 57.043 55.803 -0.036 0.000 0.845 146 Q CB -0.721 28.008 28.738 -0.014 0.000 0.907 146 Q HN 0.926 nan 8.270 nan 0.000 0.439 147 A N 0.316 123.132 122.820 -0.007 0.000 1.902 147 A HA -0.255 4.070 4.320 0.008 0.000 0.217 147 A C 1.875 179.330 177.584 -0.215 0.000 1.181 147 A CA 1.737 53.787 52.037 0.021 0.000 0.623 147 A CB -1.083 18.041 19.000 0.206 0.000 0.818 147 A HN 0.705 nan 8.150 nan 0.000 0.443 148 H N -0.913 117.755 119.070 -0.670 0.000 2.290 148 H HA -0.138 4.423 4.556 0.009 0.000 0.298 148 H C 2.077 177.071 175.328 -0.556 0.000 1.087 148 H CA 1.338 56.653 56.048 -1.221 0.000 1.291 148 H CB 0.097 29.363 29.762 -0.826 0.000 1.369 148 H HN 0.401 nan 8.280 nan 0.000 0.492 149 E N 0.633 120.639 120.200 -0.323 0.000 2.077 149 E HA -0.164 4.191 4.350 0.008 0.000 0.193 149 E C 2.140 178.641 176.600 -0.166 0.000 0.989 149 E CA 1.162 57.394 56.400 -0.279 0.000 0.800 149 E CB -0.123 29.456 29.700 -0.203 0.000 0.746 149 E HN 0.691 nan 8.360 nan 0.000 0.452 150 E N 0.274 120.404 120.200 -0.115 0.000 2.106 150 E HA -0.190 4.165 4.350 0.008 0.000 0.192 150 E C 2.178 178.759 176.600 -0.032 0.000 0.984 150 E CA 0.796 57.163 56.400 -0.055 0.000 0.806 150 E CB -0.090 29.597 29.700 -0.021 0.000 0.750 150 E HN -0.068 nan 8.360 nan 0.000 0.458 151 R N 1.389 121.869 120.500 -0.035 0.000 2.092 151 R HA -0.075 4.270 4.340 0.008 0.000 0.231 151 R C 2.038 178.345 176.300 0.012 0.000 1.119 151 R CA 1.072 57.198 56.100 0.044 0.000 0.970 151 R CB -0.506 29.885 30.300 0.151 0.000 0.864 151 R HN 0.163 nan 8.270 nan 0.000 0.440 152 L N 0.012 121.204 121.223 -0.052 0.000 2.017 152 L HA -0.186 4.159 4.340 0.008 0.000 0.208 152 L C 2.539 179.366 176.870 -0.072 0.000 1.073 152 L CA 1.719 56.516 54.840 -0.072 0.000 0.745 152 L CB -0.473 41.492 42.059 -0.155 0.000 0.894 152 L HN 0.309 nan 8.230 nan 0.000 0.432 153 Q N -0.405 119.354 119.800 -0.068 0.000 2.084 153 Q HA -0.263 4.082 4.340 0.008 0.000 0.202 153 Q C 2.135 178.117 176.000 -0.031 0.000 0.978 153 Q CA 1.622 57.395 55.803 -0.050 0.000 0.844 153 Q CB -0.131 28.581 28.738 -0.044 0.000 0.898 153 Q HN 0.450 nan 8.270 nan 0.000 0.426 154 E N 0.191 120.383 120.200 -0.014 0.000 2.049 154 E HA -0.215 4.140 4.350 0.008 0.000 0.198 154 E C 2.048 178.649 176.600 0.001 0.000 1.007 154 E CA 1.479 57.886 56.400 0.013 0.000 0.809 154 E CB 0.063 29.788 29.700 0.042 0.000 0.749 154 E HN 0.137 nan 8.360 nan 0.000 0.450 155 V N 1.329 121.218 119.914 -0.042 0.000 2.282 155 V HA -0.294 3.831 4.120 0.008 0.000 0.249 155 V C 2.129 178.138 176.094 -0.142 0.000 1.057 155 V CA 2.282 64.487 62.300 -0.158 0.000 1.032 155 V CB -0.519 31.101 31.823 -0.340 0.000 0.645 155 V HN 0.328 nan 8.190 nan 0.000 0.447 156 E N -0.156 119.981 120.200 -0.104 0.000 2.110 156 E HA -0.203 4.152 4.350 0.008 0.000 0.193 156 E C 2.288 178.870 176.600 -0.030 0.000 0.988 156 E CA 1.271 57.629 56.400 -0.070 0.000 0.804 156 E CB -0.319 29.346 29.700 -0.058 0.000 0.745 156 E HN 0.638 nan 8.360 nan 0.000 0.458 157 A N 1.523 124.334 122.820 -0.014 0.000 1.845 157 A HA -0.268 4.057 4.320 0.008 0.000 0.215 157 A C 2.094 179.695 177.584 0.027 0.000 1.195 157 A CA 1.745 53.786 52.037 0.007 0.000 0.616 157 A CB -0.624 18.384 19.000 0.014 0.000 0.832 157 A HN 0.270 nan 8.150 nan 0.000 0.443 158 E N -0.329 119.898 120.200 0.046 0.000 2.130 158 E HA -0.169 4.186 4.350 0.008 0.000 0.196 158 E C 1.719 178.369 176.600 0.084 0.000 0.998 158 E CA 1.681 58.134 56.400 0.088 0.000 0.806 158 E CB -0.179 29.610 29.700 0.148 0.000 0.738 158 E HN 0.304 nan 8.360 nan 0.000 0.459 159 V N 0.718 120.665 119.914 0.054 0.000 2.379 159 V HA -0.172 3.953 4.120 0.008 0.000 0.245 159 V C 2.408 178.523 176.094 0.035 0.000 1.044 159 V CA 1.508 63.840 62.300 0.053 0.000 1.036 159 V CB -0.706 31.128 31.823 0.020 0.000 0.664 159 V HN 0.482 nan 8.190 nan 0.000 0.453 160 A N 0.986 123.819 122.820 0.021 0.000 1.892 160 A HA -0.249 4.076 4.320 0.008 0.000 0.218 160 A C 2.525 180.123 177.584 0.024 0.000 1.188 160 A CA 2.772 54.819 52.037 0.017 0.000 0.631 160 A CB -0.718 18.287 19.000 0.009 0.000 0.822 160 A HN 0.684 nan 8.150 nan 0.000 0.447 161 S N -1.520 114.199 115.700 0.032 0.000 2.421 161 S HA -0.070 4.405 4.470 0.008 0.000 0.224 161 S C 1.785 176.410 174.600 0.042 0.000 1.035 161 S CA 1.540 59.761 58.200 0.035 0.000 0.953 161 S CB -0.757 62.466 63.200 0.037 0.000 0.810 161 S HN 0.812 nan 8.310 nan 0.000 0.497 162 T N -3.246 111.341 114.554 0.055 0.000 3.001 162 T HA 0.517 4.872 4.350 0.008 0.000 0.251 162 T C 1.636 176.366 174.700 0.049 0.000 1.040 162 T CA 0.845 62.981 62.100 0.060 0.000 0.985 162 T CB 0.044 68.965 68.868 0.089 0.000 1.011 162 T HN 1.181 nan 8.240 nan 0.000 0.509 163 G N 0.174 109.001 108.800 0.046 0.000 2.176 163 G HA2 -0.211 3.754 3.960 0.008 0.000 0.253 163 G HA3 -0.211 3.754 3.960 0.008 0.000 0.253 163 G C 0.226 175.150 174.900 0.040 0.000 0.979 163 G CA 0.606 45.728 45.100 0.036 0.000 0.641 163 G HN 0.983 nan 8.290 nan 0.000 0.530 164 T N -1.522 113.064 114.554 0.052 0.000 2.618 164 T HA 0.743 5.098 4.350 0.008 0.000 0.293 164 T C -1.150 173.616 174.700 0.110 0.000 1.093 164 T CA 0.529 62.649 62.100 0.033 0.000 1.061 164 T CB 1.415 70.228 68.868 -0.092 0.000 1.498 164 T HN 1.601 nan 8.240 nan 0.000 0.494 165 Y N -1.026 119.120 120.300 -0.257 0.000 2.818 165 Y HA 0.778 5.333 4.550 0.008 0.000 0.341 165 Y C -1.780 173.785 175.900 -0.560 0.000 1.283 165 Y CA -1.193 56.765 58.100 -0.237 0.000 1.075 165 Y CB 0.719 39.144 38.460 -0.058 0.000 1.370 165 Y HN 0.805 nan 8.280 nan 0.000 0.448 166 H N 0.537 119.653 119.070 0.077 0.000 2.821 166 H HA 0.698 5.260 4.556 0.008 0.000 0.373 166 H C -1.167 174.223 175.328 0.103 0.000 1.165 166 H CA -0.878 55.148 56.048 -0.037 0.000 1.154 166 H CB 2.122 31.898 29.762 0.022 0.000 1.765 166 H HN 0.701 nan 8.280 nan 0.000 0.549 167 L N 1.867 123.184 121.223 0.157 0.000 2.325 167 L HA 0.504 4.849 4.340 0.008 0.000 0.279 167 L C 0.510 177.459 176.870 0.131 0.000 1.054 167 L CA -0.769 54.176 54.840 0.176 0.000 0.804 167 L CB 1.072 43.207 42.059 0.126 0.000 1.200 167 L HN 0.411 nan 8.230 nan 0.000 0.436 168 R N 0.974 121.529 120.500 0.092 0.000 2.615 168 R HA 0.036 4.381 4.340 0.008 0.000 0.270 168 R C 1.073 177.373 176.300 -0.000 0.000 1.081 168 R CA -0.342 55.780 56.100 0.037 0.000 1.154 168 R CB 0.892 31.194 30.300 0.004 0.000 1.063 168 R HN 0.677 nan 8.270 nan 0.000 0.519 169 E N 1.104 121.302 120.200 -0.003 0.000 2.055 169 E HA -0.303 4.052 4.350 0.008 0.000 0.209 169 E C 1.617 178.203 176.600 -0.024 0.000 1.036 169 E CA 2.589 58.978 56.400 -0.017 0.000 0.849 169 E CB -0.037 29.656 29.700 -0.012 0.000 0.767 169 E HN 0.694 nan 8.360 nan 0.000 0.461 170 S N 0.170 115.856 115.700 -0.024 0.000 2.419 170 S HA -0.220 4.255 4.470 0.008 0.000 0.235 170 S C 1.718 176.302 174.600 -0.027 0.000 1.019 170 S CA 1.551 59.753 58.200 0.005 0.000 0.982 170 S CB -0.433 62.794 63.200 0.045 0.000 0.789 170 S HN 0.367 nan 8.310 nan 0.000 0.490 171 E N 0.804 120.886 120.200 -0.195 0.000 2.106 171 E HA -0.033 4.322 4.350 0.008 0.000 0.192 171 E C 2.051 178.775 176.600 0.207 0.000 0.984 171 E CA 1.038 57.339 56.400 -0.166 0.000 0.806 171 E CB -0.328 29.288 29.700 -0.141 0.000 0.750 171 E HN 0.470 nan 8.360 nan 0.000 0.458 172 L N 0.968 122.227 121.223 0.060 0.000 2.046 172 L HA -0.147 4.198 4.340 0.008 0.000 0.208 172 L C 2.210 179.067 176.870 -0.022 0.000 1.077 172 L CA 1.360 56.179 54.840 -0.035 0.000 0.747 172 L CB -0.311 41.670 42.059 -0.129 0.000 0.896 172 L HN -0.078 nan 8.230 nan 0.000 0.432 173 V N -0.394 119.535 119.914 0.025 0.000 2.295 173 V HA -0.310 3.815 4.120 0.008 0.000 0.246 173 V C 2.346 178.524 176.094 0.140 0.000 1.049 173 V CA 2.133 64.458 62.300 0.041 0.000 1.024 173 V CB -0.952 30.897 31.823 0.044 0.000 0.648 173 V HN 0.578 nan 8.190 nan 0.000 0.447 174 F N 2.113 122.138 119.950 0.125 0.000 2.102 174 F HA -0.064 4.467 4.527 0.007 0.000 0.298 174 F C 2.155 178.102 175.800 0.244 0.000 1.105 174 F CA 1.768 59.899 58.000 0.219 0.000 1.239 174 F CB -0.928 38.264 39.000 0.320 0.000 0.991 174 F HN 0.125 nan 8.300 nan 0.000 0.474 175 G N -0.358 108.501 108.800 0.098 0.000 2.408 175 G HA2 -0.154 3.811 3.960 0.008 0.000 0.217 175 G HA3 -0.154 3.811 3.960 0.008 0.000 0.217 175 G C 1.817 176.592 174.900 -0.209 0.000 1.150 175 G CA 0.776 45.830 45.100 -0.076 0.000 0.776 175 G HN 0.647 nan 8.290 nan 0.000 0.542 176 A N 1.188 123.919 122.820 -0.149 0.000 1.858 176 A HA -0.028 4.297 4.320 0.008 0.000 0.216 176 A C 2.301 179.895 177.584 0.016 0.000 1.190 176 A CA 1.993 53.955 52.037 -0.125 0.000 0.617 176 A CB -0.409 18.546 19.000 -0.075 0.000 0.827 176 A HN 0.367 nan 8.150 nan 0.000 0.443 177 K N -0.768 119.680 120.400 0.081 0.000 2.097 177 K HA -0.153 4.172 4.320 0.008 0.000 0.206 177 K C 2.300 178.987 176.600 0.145 0.000 1.049 177 K CA 1.336 57.781 56.287 0.265 0.000 0.933 177 K CB -0.146 32.550 32.500 0.328 0.000 0.717 177 K HN 0.374 nan 8.250 nan 0.000 0.442 178 Q N 0.331 120.029 119.800 -0.170 0.000 2.084 178 Q HA -0.088 4.257 4.340 0.008 0.000 0.202 178 Q C 2.250 178.137 176.000 -0.188 0.000 0.978 178 Q CA 1.653 57.263 55.803 -0.323 0.000 0.844 178 Q CB -0.370 28.064 28.738 -0.508 0.000 0.898 178 Q HN 0.346 nan 8.270 nan 0.000 0.426 179 A N 0.187 122.906 122.820 -0.169 0.000 1.908 179 A HA -0.197 4.128 4.320 0.008 0.000 0.218 179 A C 1.838 179.532 177.584 0.184 0.000 1.181 179 A CA 1.546 53.463 52.037 -0.200 0.000 0.627 179 A CB -1.004 17.545 19.000 -0.751 0.000 0.818 179 A HN 0.551 nan 8.150 nan 0.000 0.445 180 W N 0.869 122.253 121.300 0.140 0.000 2.379 180 W HA -0.109 4.554 4.660 0.006 0.000 0.307 180 W C 2.341 178.836 176.519 -0.040 0.000 1.200 180 W CA 1.472 58.881 57.345 0.106 0.000 1.297 180 W CB -0.755 28.740 29.460 0.057 0.000 1.140 180 W HN 0.371 nan 8.180 nan 0.000 0.507 181 R N 0.370 120.836 120.500 -0.056 0.000 2.117 181 R HA -0.208 4.137 4.340 0.008 0.000 0.243 181 R C 1.610 177.755 176.300 -0.258 0.000 1.143 181 R CA 1.944 57.774 56.100 -0.451 0.000 0.968 181 R CB -0.595 29.143 30.300 -0.936 0.000 0.863 181 R HN 0.084 nan 8.270 nan 0.000 0.444 182 N N 0.258 118.868 118.700 -0.151 0.000 2.467 182 N HA 0.022 4.767 4.740 0.008 0.000 0.184 182 N C -0.416 175.053 175.510 -0.068 0.000 1.106 182 N CA 0.678 53.657 53.050 -0.117 0.000 0.892 182 N CB 0.370 38.792 38.487 -0.108 0.000 0.969 182 N HN 0.195 nan 8.380 nan 0.000 0.454 183 A N 1.967 124.796 122.820 0.015 0.000 2.473 183 A HA 0.209 4.534 4.320 0.008 0.000 0.282 183 A C -1.238 176.319 177.584 -0.045 0.000 1.163 183 A CA -0.885 51.154 52.037 0.003 0.000 0.827 183 A CB 0.305 19.341 19.000 0.059 0.000 1.098 183 A HN 0.023 nan 8.150 nan 0.000 0.515 184 P HA -0.112 nan 4.420 nan 0.000 0.220 184 P C 1.093 178.331 177.300 -0.103 0.000 1.148 184 P CA 1.140 64.173 63.100 -0.112 0.000 0.803 184 P CB 0.162 31.763 31.700 -0.165 0.000 0.782 185 R N -2.123 118.276 120.500 -0.169 0.000 2.317 185 R HA 0.143 4.488 4.340 0.008 0.000 0.208 185 R C 0.282 176.562 176.300 -0.033 0.000 0.914 185 R CA -0.118 55.893 56.100 -0.148 0.000 1.060 185 R CB -0.430 29.593 30.300 -0.463 0.000 1.015 185 R HN 0.183 nan 8.270 nan 0.000 0.498 186 C N 0.470 119.744 119.300 -0.043 0.000 2.285 186 C HA 0.238 4.703 4.460 0.008 0.000 0.335 186 C C 1.817 176.751 174.990 -0.093 0.000 1.267 186 C CA -0.667 58.347 59.018 -0.007 0.000 1.762 186 C CB 0.712 28.512 27.740 0.099 0.000 2.365 186 C HN 0.276 nan 8.230 nan 0.000 0.527 187 V N 5.949 125.762 119.914 -0.169 0.000 3.541 187 V HA 0.235 4.360 4.120 0.008 0.000 0.267 187 V C 1.737 177.830 176.094 -0.002 0.000 1.213 187 V CA 1.959 64.049 62.300 -0.350 0.000 1.149 187 V CB -0.029 31.596 31.823 -0.330 0.000 0.822 187 V HN 1.077 nan 8.190 nan 0.000 0.462 188 G N -0.591 108.237 108.800 0.047 0.000 3.371 188 G HA2 0.043 4.008 3.960 0.008 0.000 0.248 188 G HA3 0.043 4.008 3.960 0.008 0.000 0.248 188 G C 1.204 176.115 174.900 0.017 0.000 1.161 188 G CA -0.343 44.797 45.100 0.068 0.000 0.796 188 G HN 0.432 nan 8.290 nan 0.000 0.539 189 R N -0.065 120.377 120.500 -0.097 0.000 2.377 189 R HA 0.085 4.430 4.340 0.008 0.000 0.207 189 R C 1.901 177.769 176.300 -0.721 0.000 1.075 189 R CA 0.186 55.952 56.100 -0.557 0.000 1.035 189 R CB -0.180 29.784 30.300 -0.561 0.000 0.857 189 R HN 0.454 nan 8.270 nan 0.000 0.475 190 I N 0.679 121.006 120.570 -0.406 0.000 3.001 190 I HA -0.201 3.974 4.170 0.008 0.000 0.268 190 I C 1.122 177.150 176.117 -0.149 0.000 1.267 190 I CA 1.118 62.338 61.300 -0.133 0.000 1.472 190 I CB 0.186 38.210 38.000 0.040 0.000 1.089 190 I HN 0.199 nan 8.210 nan 0.000 0.468 191 Q N 0.449 120.081 119.800 -0.281 0.000 2.319 191 Q HA -0.068 4.277 4.340 0.008 0.000 0.202 191 Q C 1.611 177.164 176.000 -0.745 0.000 0.896 191 Q CA 0.208 55.829 55.803 -0.303 0.000 0.942 191 Q CB -0.139 28.567 28.738 -0.053 0.000 1.083 191 Q HN 0.775 nan 8.270 nan 0.000 0.510 192 W N 0.279 120.834 121.300 -1.243 0.000 2.313 192 W HA -0.151 4.516 4.660 0.011 0.000 0.293 192 W C 1.103 177.310 176.519 -0.520 0.000 1.216 192 W CA 1.292 57.764 57.345 -1.455 0.000 1.223 192 W CB -1.227 27.601 29.460 -1.054 0.000 1.138 192 W HN 0.079 nan 8.180 nan 0.000 0.535 193 G N 1.077 109.061 108.800 -1.360 0.000 2.650 193 G HA2 -0.156 3.809 3.960 0.008 0.000 0.214 193 G HA3 -0.156 3.809 3.960 0.008 0.000 0.214 193 G C 0.794 175.431 174.900 -0.439 0.000 1.136 193 G CA -0.029 44.389 45.100 -1.137 0.000 0.789 193 G HN 0.247 nan 8.290 nan 0.000 0.536 194 K N 0.298 120.545 120.400 -0.256 0.000 2.423 194 K HA 0.505 4.830 4.320 0.008 0.000 0.234 194 K C -1.643 175.053 176.600 0.160 0.000 1.051 194 K CA -0.671 55.596 56.287 -0.034 0.000 1.021 194 K CB 0.364 32.870 32.500 0.010 0.000 1.474 194 K HN 0.078 nan 8.250 nan 0.000 0.474 195 L N 2.813 124.119 121.223 0.139 0.000 2.436 195 L HA 0.363 4.708 4.340 0.008 0.000 0.268 195 L C -1.382 175.491 176.870 0.005 0.000 0.974 195 L CA -0.390 54.556 54.840 0.178 0.000 0.826 195 L CB 2.002 44.246 42.059 0.308 0.000 1.291 195 L HN 0.423 nan 8.230 nan 0.000 0.406 196 Q N 3.390 123.142 119.800 -0.081 0.000 2.349 196 Q HA 0.504 4.849 4.340 0.008 0.000 0.254 196 Q C -1.601 174.105 176.000 -0.489 0.000 0.980 196 Q CA -0.204 55.395 55.803 -0.339 0.000 0.924 196 Q CB 1.200 29.674 28.738 -0.441 0.000 1.209 196 Q HN 0.522 nan 8.270 nan 0.000 0.445 197 V N 6.405 126.051 119.914 -0.447 0.000 2.318 197 V HA 0.329 4.454 4.120 0.008 0.000 0.271 197 V C -0.558 175.266 176.094 -0.450 0.000 1.030 197 V CA -0.502 61.585 62.300 -0.356 0.000 0.844 197 V CB -0.195 31.509 31.823 -0.198 0.000 1.015 197 V HN 0.633 nan 8.190 nan 0.000 0.460 198 F N 2.844 122.651 119.950 -0.238 0.000 2.421 198 F HA 0.317 4.846 4.527 0.004 0.000 0.358 198 F C 0.713 176.324 175.800 -0.315 0.000 1.115 198 F CA -0.721 57.126 58.000 -0.255 0.000 1.160 198 F CB 0.685 39.533 39.000 -0.253 0.000 1.123 198 F HN 0.406 nan 8.300 nan 0.000 0.508 199 D N 3.314 123.659 120.400 -0.091 0.000 2.339 199 D HA 0.390 5.035 4.640 0.008 0.000 0.241 199 D C 0.014 176.122 176.300 -0.321 0.000 1.183 199 D CA 0.086 53.965 54.000 -0.202 0.000 0.859 199 D CB 1.195 41.922 40.800 -0.122 0.000 1.067 199 D HN 0.620 nan 8.370 nan 0.000 0.484 200 A N 4.617 127.085 122.820 -0.588 0.000 2.631 200 A HA 0.159 4.484 4.320 0.008 0.000 0.294 200 A C 1.448 178.736 177.584 -0.494 0.000 1.156 200 A CA -0.401 51.067 52.037 -0.948 0.000 0.963 200 A CB 0.075 17.924 19.000 -1.918 0.000 1.202 200 A HN 0.545 nan 8.150 nan 0.000 0.523 201 R N 0.605 120.943 120.500 -0.270 0.000 2.339 201 R HA -0.072 4.273 4.340 0.008 0.000 0.199 201 R C 0.676 176.935 176.300 -0.069 0.000 1.018 201 R CA 1.169 57.191 56.100 -0.130 0.000 1.036 201 R CB 0.074 30.356 30.300 -0.030 0.000 0.899 201 R HN 0.685 nan 8.270 nan 0.000 0.473 202 D N -0.901 119.476 120.400 -0.037 0.000 2.367 202 D HA -0.062 4.583 4.640 0.008 0.000 0.207 202 D C 0.495 176.860 176.300 0.109 0.000 1.034 202 D CA -0.279 53.749 54.000 0.047 0.000 0.861 202 D CB -0.558 40.290 40.800 0.081 0.000 0.943 202 D HN -0.040 nan 8.370 nan 0.000 0.515 203 C N 1.897 121.264 119.300 0.113 0.000 2.538 203 C HA 0.245 4.710 4.460 0.008 0.000 0.408 203 C C 1.554 176.705 174.990 0.268 0.000 1.421 203 C CA 0.870 60.034 59.018 0.243 0.000 1.642 203 C CB -0.690 27.229 27.740 0.299 0.000 2.553 203 C HN 0.493 nan 8.230 nan 0.000 0.604 204 S N 2.145 118.040 115.700 0.325 0.000 2.900 204 S HA 0.343 4.818 4.470 0.008 0.000 0.253 204 S C -0.199 174.566 174.600 0.276 0.000 1.029 204 S CA 0.182 58.595 58.200 0.354 0.000 1.096 204 S CB -0.159 63.173 63.200 0.221 0.000 1.067 204 S HN 1.321 nan 8.310 nan 0.000 0.610 205 S N -0.263 115.607 115.700 0.283 0.000 2.547 205 S HA 0.767 5.242 4.470 0.008 0.000 0.270 205 S C 0.786 175.473 174.600 0.144 0.000 1.150 205 S CA -0.278 58.023 58.200 0.169 0.000 0.850 205 S CB 0.955 64.233 63.200 0.131 0.000 1.118 205 S HN 0.579 nan 8.310 nan 0.000 0.461 206 A N 1.241 124.117 122.820 0.093 0.000 1.940 206 A HA -0.140 4.185 4.320 0.008 0.000 0.219 206 A C 2.106 179.654 177.584 -0.060 0.000 1.176 206 A CA 2.416 54.487 52.037 0.056 0.000 0.631 206 A CB -1.163 17.942 19.000 0.176 0.000 0.814 206 A HN 0.976 nan 8.150 nan 0.000 0.446 207 Q N 0.083 119.941 119.800 0.096 0.000 2.084 207 Q HA -0.172 4.173 4.340 0.008 0.000 0.202 207 Q C 1.885 177.889 176.000 0.008 0.000 0.978 207 Q CA 2.304 58.146 55.803 0.065 0.000 0.844 207 Q CB -0.398 28.458 28.738 0.196 0.000 0.898 207 Q HN 0.738 nan 8.270 nan 0.000 0.426 208 E N -0.884 119.362 120.200 0.076 0.000 2.152 208 E HA -0.127 4.228 4.350 0.008 0.000 0.192 208 E C 1.896 178.613 176.600 0.195 0.000 0.983 208 E CA 0.920 57.386 56.400 0.110 0.000 0.818 208 E CB -0.049 29.763 29.700 0.186 0.000 0.758 208 E HN 0.464 nan 8.360 nan 0.000 0.467 209 M N -0.298 119.384 119.600 0.137 0.000 2.108 209 M HA -0.162 4.323 4.480 0.008 0.000 0.261 209 M C 2.104 178.448 176.300 0.074 0.000 1.066 209 M CA 1.417 56.767 55.300 0.083 0.000 1.107 209 M CB -0.325 32.115 32.600 -0.268 0.000 1.356 209 M HN 0.191 nan 8.290 nan 0.000 0.406 210 F N 0.759 120.511 119.950 -0.330 0.000 2.216 210 F HA -0.201 4.332 4.527 0.011 0.000 0.300 210 F C 2.160 177.857 175.800 -0.172 0.000 1.085 210 F CA 1.479 59.237 58.000 -0.402 0.000 1.326 210 F CB -0.063 38.370 39.000 -0.945 0.000 1.027 210 F HN 0.045 nan 8.300 nan 0.000 0.497 211 T N -0.622 113.814 114.554 -0.196 0.000 2.770 211 T HA -0.192 4.163 4.350 0.008 0.000 0.263 211 T C 1.565 176.109 174.700 -0.261 0.000 1.039 211 T CA 1.692 63.628 62.100 -0.273 0.000 1.142 211 T CB -0.701 68.034 68.868 -0.223 0.000 0.868 211 T HN 0.334 nan 8.240 nan 0.000 0.435 212 Y N 1.101 121.344 120.300 -0.095 0.000 2.128 212 Y HA -0.090 4.464 4.550 0.007 0.000 0.284 212 Y C 2.340 178.164 175.900 -0.128 0.000 1.154 212 Y CA 0.936 58.974 58.100 -0.102 0.000 1.149 212 Y CB -0.372 38.104 38.460 0.025 0.000 0.976 212 Y HN 0.142 nan 8.280 nan 0.000 0.505 213 I N -1.356 119.277 120.570 0.106 0.000 2.208 213 I HA -0.387 3.788 4.170 0.008 0.000 0.245 213 I C 2.345 178.372 176.117 -0.149 0.000 1.097 213 I CA 1.091 62.383 61.300 -0.012 0.000 1.363 213 I CB -0.575 37.404 38.000 -0.035 0.000 1.051 213 I HN 0.348 nan 8.210 nan 0.000 0.413 214 C N 0.618 119.718 119.300 -0.332 0.000 2.429 214 C HA -0.129 4.336 4.460 0.008 0.000 0.277 214 C C 2.643 177.525 174.990 -0.181 0.000 1.262 214 C CA 0.769 59.588 59.018 -0.331 0.000 1.733 214 C CB -1.397 26.039 27.740 -0.507 0.000 2.010 214 C HN 0.542 nan 8.230 nan 0.000 0.483 215 N N -0.172 118.411 118.700 -0.194 0.000 2.166 215 N HA -0.142 4.603 4.740 0.008 0.000 0.186 215 N C 1.465 176.869 175.510 -0.177 0.000 1.019 215 N CA 1.414 54.343 53.050 -0.202 0.000 0.856 215 N CB -0.698 37.607 38.487 -0.303 0.000 0.993 215 N HN 0.760 nan 8.380 nan 0.000 0.426 216 H N 0.812 119.717 119.070 -0.275 0.000 2.270 216 H HA 0.048 4.610 4.556 0.010 0.000 0.299 216 H C 2.214 177.557 175.328 0.024 0.000 1.077 216 H CA 1.555 57.510 56.048 -0.156 0.000 1.294 216 H CB -0.068 29.653 29.762 -0.069 0.000 1.371 216 H HN 0.058 nan 8.280 nan 0.000 0.491 217 I N 0.817 121.518 120.570 0.219 0.000 2.248 217 I HA -0.296 3.879 4.170 0.008 0.000 0.248 217 I C 2.304 178.495 176.117 0.123 0.000 1.107 217 I CA 1.465 62.851 61.300 0.144 0.000 1.373 217 I CB -0.269 37.733 38.000 0.004 0.000 1.055 217 I HN 0.369 nan 8.210 nan 0.000 0.418 218 K N -0.212 120.235 120.400 0.078 0.000 2.062 218 K HA -0.200 4.125 4.320 0.008 0.000 0.205 218 K C 2.182 178.850 176.600 0.113 0.000 1.051 218 K CA 1.461 57.786 56.287 0.063 0.000 0.941 218 K CB -0.268 32.244 32.500 0.021 0.000 0.719 218 K HN 0.293 nan 8.250 nan 0.000 0.440 219 Y N 1.258 121.586 120.300 0.047 0.000 2.243 219 Y HA -0.080 4.471 4.550 0.003 0.000 0.293 219 Y C 2.185 178.161 175.900 0.127 0.000 1.124 219 Y CA 1.103 59.265 58.100 0.103 0.000 1.159 219 Y CB -0.137 38.446 38.460 0.204 0.000 1.008 219 Y HN 0.004 nan 8.280 nan 0.000 0.527 220 A N -0.588 122.409 122.820 0.296 0.000 1.898 220 A HA -0.142 4.183 4.320 0.008 0.000 0.216 220 A C 2.182 179.844 177.584 0.129 0.000 1.181 220 A CA 2.197 54.377 52.037 0.237 0.000 0.620 220 A CB -1.261 17.964 19.000 0.374 0.000 0.819 220 A HN 0.487 nan 8.150 nan 0.000 0.442 221 T N -0.306 114.316 114.554 0.114 0.000 2.737 221 T HA -0.111 4.244 4.350 0.008 0.000 0.265 221 T C 1.110 175.822 174.700 0.021 0.000 1.038 221 T CA 1.333 63.483 62.100 0.082 0.000 1.144 221 T CB -0.433 68.478 68.868 0.071 0.000 0.866 221 T HN 0.655 nan 8.240 nan 0.000 0.434 222 N N 0.971 119.656 118.700 -0.025 0.000 2.716 222 N HA -0.252 4.493 4.740 0.008 0.000 0.250 222 N C -0.279 175.205 175.510 -0.043 0.000 1.033 222 N CA 0.565 53.572 53.050 -0.072 0.000 0.727 222 N CB -1.312 37.088 38.487 -0.145 0.000 0.950 222 N HN 0.483 nan 8.380 nan 0.000 0.541 223 R N -2.398 118.089 120.500 -0.020 0.000 3.627 223 R HA -0.223 4.122 4.340 0.008 0.000 0.281 223 R C 1.323 177.608 176.300 -0.025 0.000 1.140 223 R CA 1.152 57.240 56.100 -0.020 0.000 0.761 223 R CB -1.936 28.349 30.300 -0.026 0.000 1.181 223 R HN 0.954 nan 8.270 nan 0.000 0.472 224 G N -0.320 108.472 108.800 -0.013 0.000 2.284 224 G HA2 -0.327 3.638 3.960 0.008 0.000 0.216 224 G HA3 -0.327 3.638 3.960 0.008 0.000 0.216 224 G C 0.009 174.894 174.900 -0.024 0.000 1.009 224 G CA 0.035 45.126 45.100 -0.016 0.000 0.625 224 G HN 0.383 nan 8.290 nan 0.000 0.501 225 N N 1.566 120.239 118.700 -0.045 0.000 3.188 225 N HA 0.471 5.216 4.740 0.008 0.000 0.279 225 N C 0.316 175.790 175.510 -0.060 0.000 1.213 225 N CA -0.420 52.584 53.050 -0.076 0.000 1.138 225 N CB -0.340 38.098 38.487 -0.081 0.000 1.417 225 N HN 0.245 nan 8.380 nan 0.000 0.526 226 L N 1.934 123.148 121.223 -0.016 0.000 2.525 226 L HA 0.081 4.426 4.340 0.008 0.000 0.278 226 L C 0.815 177.782 176.870 0.163 0.000 1.218 226 L CA 0.972 55.871 54.840 0.099 0.000 0.878 226 L CB 0.142 42.342 42.059 0.236 0.000 1.127 226 L HN 0.331 nan 8.230 nan 0.000 0.492 227 R N 1.761 122.363 120.500 0.170 0.000 2.534 227 R HA 0.476 4.821 4.340 0.008 0.000 0.301 227 R C -0.451 176.019 176.300 0.282 0.000 0.961 227 R CA -0.681 55.547 56.100 0.214 0.000 0.871 227 R CB 1.618 31.912 30.300 -0.010 0.000 1.170 227 R HN 0.572 nan 8.270 nan 0.000 0.446 228 S N 1.356 117.235 115.700 0.299 0.000 2.572 228 S HA 0.494 4.969 4.470 0.008 0.000 0.279 228 S C -0.168 174.497 174.600 0.109 0.000 1.341 228 S CA -0.184 58.097 58.200 0.135 0.000 1.043 228 S CB 1.231 64.455 63.200 0.040 0.000 0.887 228 S HN 0.728 nan 8.310 nan 0.000 0.516 229 A N 2.038 124.880 122.820 0.037 0.000 2.601 229 A HA 0.805 5.130 4.320 0.008 0.000 0.291 229 A C -1.434 176.163 177.584 0.023 0.000 1.075 229 A CA -0.651 51.351 52.037 -0.058 0.000 0.671 229 A CB 1.112 20.021 19.000 -0.152 0.000 1.277 229 A HN 0.796 nan 8.150 nan 0.000 0.417 230 I N 0.400 120.970 120.570 -0.001 0.000 2.692 230 I HA 0.589 4.764 4.170 0.008 0.000 0.293 230 I C -1.256 174.932 176.117 0.118 0.000 1.200 230 I CA -0.107 61.301 61.300 0.181 0.000 1.036 230 I CB 2.365 40.452 38.000 0.145 0.000 1.258 230 I HN 0.626 nan 8.210 nan 0.000 0.421 231 T N 6.363 121.023 114.554 0.177 0.000 2.779 231 T HA 0.454 4.809 4.350 0.008 0.000 0.280 231 T C -0.665 173.838 174.700 -0.328 0.000 0.987 231 T CA -0.354 61.700 62.100 -0.077 0.000 0.966 231 T CB 1.565 70.386 68.868 -0.079 0.000 0.933 231 T HN 0.268 nan 8.240 nan 0.000 0.442 232 V N 5.168 124.801 119.914 -0.470 0.000 2.328 232 V HA 0.461 4.586 4.120 0.008 0.000 0.278 232 V C -0.469 175.298 176.094 -0.545 0.000 1.021 232 V CA -0.775 61.251 62.300 -0.458 0.000 0.838 232 V CB -0.037 31.473 31.823 -0.522 0.000 0.999 232 V HN 0.717 nan 8.190 nan 0.000 0.447 233 F N 5.182 125.028 119.950 -0.174 0.000 2.380 233 F HA 0.517 5.050 4.527 0.010 0.000 0.319 233 F C -1.815 173.866 175.800 -0.197 0.000 1.113 233 F CA -2.581 55.241 58.000 -0.297 0.000 1.056 233 F CB 0.382 39.206 39.000 -0.294 0.000 1.289 233 F HN 0.295 nan 8.300 nan 0.000 0.515 234 P HA -0.063 nan 4.420 nan 0.000 0.263 234 P C -0.902 176.431 177.300 0.056 0.000 1.175 234 P CA 0.091 63.106 63.100 -0.142 0.000 0.761 234 P CB 0.163 31.628 31.700 -0.392 0.000 0.794 235 Q N 3.564 123.350 119.800 -0.023 0.000 2.524 235 Q HA 0.138 4.483 4.340 0.008 0.000 0.246 235 Q C -0.229 175.702 176.000 -0.115 0.000 1.063 235 Q CA -0.291 55.297 55.803 -0.357 0.000 0.945 235 Q CB 0.530 28.812 28.738 -0.760 0.000 1.292 235 Q HN 0.339 nan 8.270 nan 0.000 0.518 236 R N -0.012 120.393 120.500 -0.157 0.000 2.590 236 R HA 0.427 4.772 4.340 0.008 0.000 0.274 236 R C -0.625 175.636 176.300 -0.065 0.000 1.061 236 R CA 0.316 56.384 56.100 -0.053 0.000 1.081 236 R CB 0.742 31.000 30.300 -0.070 0.000 0.984 236 R HN 0.710 nan 8.270 nan 0.000 0.448 237 A N 3.953 126.770 122.820 -0.006 0.000 2.423 237 A HA 0.573 4.898 4.320 0.008 0.000 0.304 237 A C -2.450 175.132 177.584 -0.002 0.000 1.104 237 A CA -1.999 50.036 52.037 -0.003 0.000 0.757 237 A CB 1.226 20.252 19.000 0.043 0.000 1.313 237 A HN 0.434 nan 8.150 nan 0.000 0.423 238 P HA 0.331 nan 4.420 nan 0.000 0.265 238 P C 0.719 178.025 177.300 0.010 0.000 1.222 238 P CA 1.809 64.909 63.100 0.001 0.000 0.767 238 P CB 0.517 32.220 31.700 0.005 0.000 0.801 239 G N 2.284 111.088 108.800 0.006 0.000 2.246 239 G HA2 -0.260 3.705 3.960 0.008 0.000 0.273 239 G HA3 -0.260 3.705 3.960 0.008 0.000 0.273 239 G C 0.057 174.963 174.900 0.010 0.000 1.055 239 G CA -0.251 44.854 45.100 0.009 0.000 0.851 239 G HN 0.702 nan 8.290 nan 0.000 0.500 240 R N -0.745 119.760 120.500 0.008 0.000 2.774 240 R HA 0.603 4.948 4.340 0.008 0.000 0.272 240 R C 0.640 176.938 176.300 -0.003 0.000 1.000 240 R CA -0.219 55.885 56.100 0.006 0.000 0.906 240 R CB 1.082 31.394 30.300 0.020 0.000 1.227 240 R HN 0.525 nan 8.270 nan 0.000 0.468 241 G N 1.224 110.009 108.800 -0.024 0.000 2.527 241 G HA2 0.141 4.106 3.960 0.008 0.000 0.248 241 G HA3 0.141 4.106 3.960 0.008 0.000 0.248 241 G C -0.630 174.245 174.900 -0.043 0.000 1.231 241 G CA -0.313 44.766 45.100 -0.034 0.000 0.838 241 G HN 0.531 nan 8.290 nan 0.000 0.570 242 D N -0.173 120.222 120.400 -0.008 0.000 2.329 242 D HA 0.308 4.953 4.640 0.008 0.000 0.246 242 D C -0.170 176.147 176.300 0.029 0.000 1.111 242 D CA 0.048 54.077 54.000 0.049 0.000 0.941 242 D CB 0.945 41.780 40.800 0.059 0.000 1.169 242 D HN 0.123 nan 8.370 nan 0.000 0.441 243 F N 1.341 121.316 119.950 0.042 0.000 2.427 243 F HA 0.312 4.845 4.527 0.010 0.000 0.352 243 F C 0.970 176.793 175.800 0.038 0.000 1.100 243 F CA 0.062 58.075 58.000 0.022 0.000 1.191 243 F CB 0.636 39.645 39.000 0.015 0.000 1.128 243 F HN -0.195 nan 8.300 nan 0.000 0.533 244 R N 4.127 124.739 120.500 0.188 0.000 2.604 244 R HA 0.492 4.837 4.340 0.008 0.000 0.281 244 R C -1.267 175.179 176.300 0.243 0.000 1.020 244 R CA -0.777 55.447 56.100 0.207 0.000 0.899 244 R CB 2.065 32.507 30.300 0.236 0.000 1.205 244 R HN 0.625 nan 8.270 nan 0.000 0.450 245 I N 2.488 123.184 120.570 0.209 0.000 2.328 245 I HA 0.163 4.338 4.170 0.008 0.000 0.287 245 I C 0.501 176.813 176.117 0.325 0.000 1.012 245 I CA -0.491 60.933 61.300 0.206 0.000 1.195 245 I CB 1.057 39.118 38.000 0.102 0.000 1.350 245 I HN 0.517 nan 8.210 nan 0.000 0.464 246 W N 3.505 124.844 121.300 0.066 0.000 2.363 246 W HA -0.114 4.551 4.660 0.008 0.000 0.296 246 W C 1.009 177.644 176.519 0.193 0.000 1.212 246 W CA 0.184 57.637 57.345 0.180 0.000 1.260 246 W CB -0.922 28.696 29.460 0.263 0.000 1.131 246 W HN 0.412 nan 8.180 nan 0.000 0.530 247 N N 0.099 118.986 118.700 0.310 0.000 2.479 247 N HA 0.014 4.759 4.740 0.008 0.000 0.257 247 N C 1.297 176.876 175.510 0.114 0.000 1.232 247 N CA 0.885 54.039 53.050 0.173 0.000 0.920 247 N CB 0.635 39.158 38.487 0.061 0.000 1.105 247 N HN -0.086 nan 8.380 nan 0.000 0.444 248 S N 0.436 116.192 115.700 0.094 0.000 2.461 248 S HA -0.011 4.464 4.470 0.008 0.000 0.228 248 S C 0.273 174.871 174.600 -0.003 0.000 1.005 248 S CA 0.578 58.814 58.200 0.060 0.000 0.942 248 S CB 0.070 63.325 63.200 0.092 0.000 0.776 248 S HN 0.650 nan 8.310 nan 0.000 0.514 249 Q N -0.623 119.159 119.800 -0.030 0.000 2.377 249 Q HA 0.463 4.808 4.340 0.008 0.000 0.279 249 Q C 0.021 175.938 176.000 -0.137 0.000 1.049 249 Q CA -0.488 55.257 55.803 -0.097 0.000 0.825 249 Q CB 1.992 30.696 28.738 -0.057 0.000 1.401 249 Q HN 0.120 nan 8.270 nan 0.000 0.404 250 L N 0.275 121.394 121.223 -0.173 0.000 2.187 250 L HA -0.029 4.316 4.340 0.008 0.000 0.213 250 L C 0.404 177.136 176.870 -0.231 0.000 1.100 250 L CA 0.911 55.648 54.840 -0.170 0.000 0.765 250 L CB -0.007 41.935 42.059 -0.194 0.000 0.904 250 L HN 0.253 nan 8.230 nan 0.000 0.437 251 V N 0.926 120.626 119.914 -0.357 0.000 2.409 251 V HA 0.465 4.590 4.120 0.008 0.000 0.290 251 V C -0.364 175.216 176.094 -0.858 0.000 1.017 251 V CA -0.701 61.215 62.300 -0.640 0.000 0.841 251 V CB 1.588 32.896 31.823 -0.859 0.000 1.003 251 V HN 0.128 nan 8.190 nan 0.000 0.426 252 R N 2.621 122.757 120.500 -0.606 0.000 2.808 252 R HA 0.585 4.930 4.340 0.008 0.000 0.272 252 R C -1.626 174.473 176.300 -0.335 0.000 0.995 252 R CA -0.846 55.003 56.100 -0.419 0.000 0.917 252 R CB 2.186 32.396 30.300 -0.149 0.000 1.217 252 R HN 0.504 nan 8.270 nan 0.000 0.471 253 Y N 0.033 120.298 120.300 -0.059 0.000 2.352 253 Y HA 0.512 5.067 4.550 0.009 0.000 0.326 253 Y C 0.867 176.716 175.900 -0.085 0.000 1.166 253 Y CA -0.937 57.142 58.100 -0.036 0.000 1.182 253 Y CB 1.262 39.759 38.460 0.062 0.000 1.216 253 Y HN 0.698 nan 8.280 nan 0.000 0.474 254 A N 1.374 124.216 122.820 0.036 0.000 2.425 254 A HA 0.534 4.859 4.320 0.008 0.000 0.242 254 A C 0.565 177.914 177.584 -0.390 0.000 1.077 254 A CA 0.304 52.211 52.037 -0.218 0.000 0.781 254 A CB -0.277 18.525 19.000 -0.331 0.000 1.020 254 A HN 0.946 nan 8.150 nan 0.000 0.494 255 G N 0.803 109.377 108.800 -0.377 0.000 2.814 255 G HA2 0.534 4.499 3.960 0.008 0.000 0.300 255 G HA3 0.534 4.499 3.960 0.008 0.000 0.300 255 G C -0.907 173.861 174.900 -0.219 0.000 1.406 255 G CA -0.274 44.656 45.100 -0.284 0.000 1.041 255 G HN 0.576 nan 8.290 nan 0.000 0.532 256 Y N 1.619 121.928 120.300 0.016 0.000 2.341 256 Y HA 0.455 5.010 4.550 0.008 0.000 0.340 256 Y C 0.932 176.829 175.900 -0.006 0.000 0.997 256 Y CA -1.161 56.947 58.100 0.014 0.000 1.149 256 Y CB 1.440 39.904 38.460 0.005 0.000 1.171 256 Y HN 0.393 nan 8.280 nan 0.000 0.494 257 R N 3.049 123.643 120.500 0.158 0.000 2.442 257 R HA 0.128 4.474 4.340 0.008 0.000 0.291 257 R C -0.480 175.860 176.300 0.066 0.000 1.069 257 R CA -0.080 56.068 56.100 0.080 0.000 1.022 257 R CB 0.341 30.676 30.300 0.058 0.000 0.976 257 R HN 0.582 nan 8.270 nan 0.000 0.443 258 Q N 2.313 122.138 119.800 0.042 0.000 2.204 258 Q HA 0.077 4.422 4.340 0.008 0.000 0.254 258 Q C 0.700 176.706 176.000 0.011 0.000 0.981 258 Q CA -0.667 55.150 55.803 0.023 0.000 0.897 258 Q CB 1.375 30.124 28.738 0.018 0.000 1.273 258 Q HN 0.698 nan 8.270 nan 0.000 0.464 259 Q N 1.198 120.999 119.800 0.001 0.000 2.050 259 Q HA -0.197 4.148 4.340 0.008 0.000 0.202 259 Q C 0.846 176.846 176.000 -0.000 0.000 0.980 259 Q CA 2.421 58.222 55.803 -0.003 0.000 0.840 259 Q CB -0.847 27.886 28.738 -0.009 0.000 0.898 259 Q HN 0.787 nan 8.270 nan 0.000 0.424 260 D N -0.248 120.152 120.400 -0.000 0.000 2.384 260 D HA 0.040 4.685 4.640 0.008 0.000 0.222 260 D C 1.209 177.512 176.300 0.004 0.000 0.976 260 D CA 1.577 55.578 54.000 0.001 0.000 0.915 260 D CB -0.224 40.576 40.800 0.000 0.000 0.896 260 D HN 0.570 nan 8.370 nan 0.000 0.523 261 G N -0.563 108.241 108.800 0.007 0.000 2.259 261 G HA2 -0.273 3.692 3.960 0.008 0.000 0.217 261 G HA3 -0.273 3.692 3.960 0.008 0.000 0.217 261 G C 0.592 175.499 174.900 0.012 0.000 1.001 261 G CA 0.207 45.313 45.100 0.010 0.000 0.627 261 G HN 0.830 nan 8.290 nan 0.000 0.501 262 S N -0.518 115.188 115.700 0.010 0.000 2.626 262 S HA 0.678 5.153 4.470 0.008 0.000 0.257 262 S C 0.156 174.762 174.600 0.009 0.000 1.288 262 S CA 0.203 58.407 58.200 0.007 0.000 0.980 262 S CB 1.985 65.187 63.200 0.003 0.000 0.975 262 S HN 1.153 nan 8.310 nan 0.000 0.577 263 V N 0.958 120.868 119.914 -0.007 0.000 2.540 263 V HA 0.548 4.673 4.120 0.008 0.000 0.302 263 V C 0.062 176.131 176.094 -0.041 0.000 1.035 263 V CA -0.841 61.451 62.300 -0.014 0.000 0.873 263 V CB 1.586 33.384 31.823 -0.041 0.000 0.992 263 V HN 0.930 nan 8.190 nan 0.000 0.428 264 R N 2.526 123.028 120.500 0.003 0.000 2.346 264 R HA 0.688 5.033 4.340 0.008 0.000 0.311 264 R C 0.660 176.883 176.300 -0.129 0.000 0.983 264 R CA 0.884 56.978 56.100 -0.010 0.000 0.880 264 R CB 1.220 31.597 30.300 0.128 0.000 1.100 264 R HN 1.161 nan 8.270 nan 0.000 0.453 265 G N 2.956 111.594 108.800 -0.270 0.000 2.578 265 G HA2 -0.258 3.707 3.960 0.008 0.000 0.232 265 G HA3 -0.258 3.707 3.960 0.008 0.000 0.232 265 G C -1.215 173.251 174.900 -0.724 0.000 1.176 265 G CA 0.086 44.928 45.100 -0.429 0.000 0.968 265 G HN 0.642 nan 8.290 nan 0.000 0.583 266 D N 1.769 121.895 120.400 -0.456 0.000 2.392 266 D HA 0.603 5.248 4.640 0.008 0.000 0.228 266 D C -1.234 174.967 176.300 -0.165 0.000 1.074 266 D CA -2.012 51.766 54.000 -0.371 0.000 0.838 266 D CB 1.615 42.500 40.800 0.141 0.000 1.067 266 D HN -0.011 nan 8.370 nan 0.000 0.511 267 P HA -0.078 nan 4.420 nan 0.000 0.221 267 P C 0.916 178.231 177.300 0.025 0.000 1.145 267 P CA 0.813 63.882 63.100 -0.051 0.000 0.795 267 P CB 0.300 31.981 31.700 -0.033 0.000 0.775 268 A N -0.260 122.595 122.820 0.059 0.000 2.015 268 A HA -0.126 4.199 4.320 0.008 0.000 0.219 268 A C 1.583 179.229 177.584 0.103 0.000 1.163 268 A CA 1.351 53.456 52.037 0.113 0.000 0.646 268 A CB -0.805 18.289 19.000 0.157 0.000 0.806 268 A HN 0.168 nan 8.150 nan 0.000 0.448 269 N N -0.190 118.554 118.700 0.073 0.000 2.321 269 N HA 0.164 4.909 4.740 0.008 0.000 0.242 269 N C 0.963 176.488 175.510 0.025 0.000 1.141 269 N CA 0.128 53.213 53.050 0.058 0.000 0.864 269 N CB 0.794 39.310 38.487 0.048 0.000 1.100 269 N HN 0.198 nan 8.380 nan 0.000 0.510 270 V N 0.858 120.787 119.914 0.025 0.000 2.343 270 V HA -0.241 3.884 4.120 0.008 0.000 0.247 270 V C 2.467 178.574 176.094 0.022 0.000 1.051 270 V CA 1.809 64.120 62.300 0.019 0.000 1.036 270 V CB -0.269 31.569 31.823 0.025 0.000 0.654 270 V HN 0.379 nan 8.190 nan 0.000 0.451 271 E N 0.068 120.282 120.200 0.022 0.000 2.017 271 E HA -0.273 4.082 4.350 0.008 0.000 0.193 271 E C 2.115 178.657 176.600 -0.098 0.000 0.997 271 E CA 1.882 58.264 56.400 -0.030 0.000 0.804 271 E CB -0.278 29.435 29.700 0.022 0.000 0.757 271 E HN 0.455 nan 8.360 nan 0.000 0.448 272 I N 0.834 121.380 120.570 -0.040 0.000 2.423 272 I HA -0.223 3.952 4.170 0.008 0.000 0.254 272 I C 1.901 178.007 176.117 -0.017 0.000 1.151 272 I CA 1.558 62.834 61.300 -0.041 0.000 1.421 272 I CB -0.248 37.793 38.000 0.068 0.000 1.079 272 I HN 0.153 nan 8.210 nan 0.000 0.431 273 T N 0.108 114.673 114.554 0.018 0.000 2.812 273 T HA -0.096 4.259 4.350 0.008 0.000 0.264 273 T C 1.668 176.469 174.700 0.169 0.000 1.042 273 T CA 1.509 63.671 62.100 0.103 0.000 1.140 273 T CB -0.203 68.728 68.868 0.104 0.000 0.870 273 T HN 0.471 nan 8.240 nan 0.000 0.445 274 E N 0.864 121.117 120.200 0.089 0.000 2.204 274 E HA 0.045 4.400 4.350 0.008 0.000 0.194 274 E C 2.055 178.690 176.600 0.059 0.000 0.989 274 E CA 0.530 56.977 56.400 0.078 0.000 0.824 274 E CB -0.183 29.533 29.700 0.026 0.000 0.756 274 E HN 0.400 nan 8.360 nan 0.000 0.477 275 L N 0.190 121.417 121.223 0.006 0.000 2.156 275 L HA -0.139 4.206 4.340 0.008 0.000 0.208 275 L C 2.328 179.305 176.870 0.179 0.000 1.095 275 L CA 0.509 55.375 54.840 0.043 0.000 0.770 275 L CB -0.161 41.813 42.059 -0.141 0.000 0.914 275 L HN 0.312 nan 8.230 nan 0.000 0.439 276 C N -0.192 119.188 119.300 0.133 0.000 2.476 276 C HA -0.100 4.365 4.460 0.008 0.000 0.278 276 C C 2.664 177.829 174.990 0.293 0.000 1.274 276 C CA 0.136 59.252 59.018 0.164 0.000 1.713 276 C CB -0.518 27.263 27.740 0.068 0.000 2.039 276 C HN 0.405 nan 8.230 nan 0.000 0.484 277 I N 0.873 121.636 120.570 0.321 0.000 2.118 277 I HA -0.326 3.849 4.170 0.008 0.000 0.241 277 I C 2.622 178.803 176.117 0.107 0.000 1.070 277 I CA 1.739 63.169 61.300 0.217 0.000 1.327 277 I CB -0.725 37.364 38.000 0.149 0.000 1.034 277 I HN 0.473 nan 8.210 nan 0.000 0.405 278 Q N -0.418 119.430 119.800 0.080 0.000 2.443 278 Q HA -0.215 4.130 4.340 0.008 0.000 0.213 278 Q C 0.825 176.726 176.000 -0.164 0.000 0.982 278 Q CA 1.142 56.923 55.803 -0.038 0.000 0.894 278 Q CB -0.150 28.558 28.738 -0.051 0.000 0.947 278 Q HN 0.647 nan 8.270 nan 0.000 0.480 279 H N -1.909 117.158 119.070 -0.006 0.000 2.486 279 H HA 0.249 4.811 4.556 0.009 0.000 0.284 279 H C 0.760 176.069 175.328 -0.031 0.000 1.103 279 H CA 0.458 56.478 56.048 -0.047 0.000 1.089 279 H CB 1.011 30.709 29.762 -0.108 0.000 1.603 279 H HN 0.330 nan 8.280 nan 0.000 0.557 280 G N -0.167 108.673 108.800 0.067 0.000 2.195 280 G HA2 -0.267 3.698 3.960 0.008 0.000 0.224 280 G HA3 -0.267 3.698 3.960 0.008 0.000 0.224 280 G C 0.023 174.988 174.900 0.108 0.000 0.990 280 G CA -0.166 44.961 45.100 0.045 0.000 0.639 280 G HN 0.355 nan 8.290 nan 0.000 0.514 281 W N 2.724 124.008 121.300 -0.028 0.000 2.216 281 W HA 0.612 5.278 4.660 0.009 0.000 0.326 281 W C 0.243 176.755 176.519 -0.012 0.000 1.319 281 W CA 0.470 57.802 57.345 -0.022 0.000 1.213 281 W CB 0.713 30.173 29.460 -0.000 0.000 1.171 281 W HN 0.023 nan 8.180 nan 0.000 0.557 282 T N 9.789 124.001 114.554 -0.569 0.000 2.875 282 T HA 0.169 4.524 4.350 0.008 0.000 0.307 282 T C -2.067 171.871 174.700 -1.269 0.000 1.013 282 T CA -0.921 60.800 62.100 -0.632 0.000 0.970 282 T CB 0.121 68.782 68.868 -0.344 0.000 0.986 282 T HN 0.228 nan 8.240 nan 0.000 0.536 283 P HA 0.215 nan 4.420 nan 0.000 0.269 283 P C 0.451 177.309 177.300 -0.736 0.000 1.215 283 P CA -0.135 62.132 63.100 -1.388 0.000 0.780 283 P CB 0.886 32.203 31.700 -0.638 0.000 0.898 284 G N 1.214 109.763 108.800 -0.419 0.000 2.641 284 G HA2 0.335 4.301 3.960 0.008 0.000 0.239 284 G HA3 0.335 4.301 3.960 0.008 0.000 0.239 284 G C -0.007 174.666 174.900 -0.377 0.000 1.402 284 G CA -0.751 44.246 45.100 -0.172 0.000 1.046 284 G HN 0.763 nan 8.290 nan 0.000 0.565 285 N N -1.401 117.212 118.700 -0.144 0.000 2.471 285 N HA 0.269 5.014 4.740 0.008 0.000 0.270 285 N C 0.337 175.916 175.510 0.114 0.000 1.490 285 N CA -0.519 52.407 53.050 -0.207 0.000 0.850 285 N CB 0.881 39.236 38.487 -0.220 0.000 1.411 285 N HN 0.653 nan 8.380 nan 0.000 0.488 286 G N 0.341 109.319 108.800 0.296 0.000 2.531 286 G HA2 0.239 4.204 3.960 0.008 0.000 0.313 286 G HA3 0.239 4.204 3.960 0.008 0.000 0.313 286 G C 0.216 175.216 174.900 0.167 0.000 1.238 286 G CA -0.684 44.542 45.100 0.210 0.000 0.994 286 G HN 0.169 nan 8.290 nan 0.000 0.493 287 R N -1.342 119.174 120.500 0.027 0.000 2.254 287 R HA 0.188 4.534 4.340 0.008 0.000 0.195 287 R C -0.146 175.746 176.300 -0.679 0.000 0.957 287 R CA 0.379 56.316 56.100 -0.271 0.000 1.024 287 R CB 0.044 30.171 30.300 -0.288 0.000 0.952 287 R HN 0.388 nan 8.270 nan 0.000 0.484 288 F N 0.934 120.805 119.950 -0.133 0.000 2.564 288 F HA 0.288 4.820 4.527 0.008 0.000 0.329 288 F C -1.038 174.652 175.800 -0.182 0.000 1.458 288 F CA -1.147 56.517 58.000 -0.560 0.000 1.117 288 F CB 0.827 39.311 39.000 -0.860 0.000 1.383 288 F HN -0.277 nan 8.300 nan 0.000 0.571 289 D N 1.636 122.139 120.400 0.172 0.000 2.295 289 D HA 0.216 4.861 4.640 0.008 0.000 0.248 289 D C 0.171 176.678 176.300 0.346 0.000 1.154 289 D CA -0.008 54.174 54.000 0.303 0.000 0.857 289 D CB 2.320 43.361 40.800 0.402 0.000 1.117 289 D HN -0.030 nan 8.370 nan 0.000 0.468 290 V N 3.749 123.845 119.914 0.303 0.000 2.529 290 V HA 0.010 4.135 4.120 0.008 0.000 0.292 290 V C 0.978 177.049 176.094 -0.039 0.000 1.028 290 V CA -0.262 62.111 62.300 0.122 0.000 1.074 290 V CB 0.118 31.976 31.823 0.058 0.000 0.958 290 V HN 0.333 nan 8.190 nan 0.000 0.481 291 L N 8.267 129.378 121.223 -0.188 0.000 2.453 291 L HA 0.363 4.709 4.340 0.008 0.000 0.261 291 L C -1.625 174.989 176.870 -0.428 0.000 1.179 291 L CA -1.307 53.271 54.840 -0.436 0.000 0.813 291 L CB 0.676 42.522 42.059 -0.356 0.000 1.110 291 L HN 0.489 nan 8.230 nan 0.000 0.466 292 P HA 0.300 nan 4.420 nan 0.000 0.279 292 P C -1.271 175.882 177.300 -0.245 0.000 1.276 292 P CA -0.540 62.310 63.100 -0.416 0.000 0.801 292 P CB 1.091 32.421 31.700 -0.617 0.000 1.127 293 L N 0.439 121.607 121.223 -0.092 0.000 2.317 293 L HA 0.449 4.795 4.340 0.008 0.000 0.281 293 L C 0.286 177.152 176.870 -0.006 0.000 1.024 293 L CA -0.843 53.991 54.840 -0.010 0.000 0.810 293 L CB 1.081 43.198 42.059 0.097 0.000 1.240 293 L HN 0.184 nan 8.230 nan 0.000 0.427 294 L N 4.985 126.184 121.223 -0.039 0.000 2.283 294 L HA 0.453 4.798 4.340 0.008 0.000 0.281 294 L C -0.701 176.077 176.870 -0.154 0.000 1.033 294 L CA -0.276 54.455 54.840 -0.182 0.000 0.848 294 L CB 0.898 42.758 42.059 -0.331 0.000 1.226 294 L HN 0.441 nan 8.230 nan 0.000 0.429 295 L N 4.070 125.253 121.223 -0.066 0.000 2.282 295 L HA 0.447 4.792 4.340 0.008 0.000 0.288 295 L C -0.103 176.706 176.870 -0.103 0.000 1.033 295 L CA -0.282 54.531 54.840 -0.046 0.000 0.807 295 L CB 1.602 43.645 42.059 -0.026 0.000 1.209 295 L HN 0.575 nan 8.230 nan 0.000 0.423 296 Q N 3.085 122.841 119.800 -0.072 0.000 2.368 296 Q HA 0.641 4.986 4.340 0.008 0.000 0.263 296 Q C -0.846 175.094 176.000 -0.099 0.000 1.009 296 Q CA -0.550 55.214 55.803 -0.064 0.000 0.818 296 Q CB 1.883 30.681 28.738 0.099 0.000 1.239 296 Q HN 0.780 nan 8.270 nan 0.000 0.464 297 A N 5.100 127.817 122.820 -0.171 0.000 2.271 297 A HA 0.606 4.931 4.320 0.008 0.000 0.288 297 A C -2.382 174.956 177.584 -0.410 0.000 1.094 297 A CA -1.606 50.190 52.037 -0.401 0.000 0.828 297 A CB 0.063 18.925 19.000 -0.230 0.000 1.091 297 A HN 0.657 nan 8.150 nan 0.000 0.493 298 P HA 0.018 nan 4.420 nan 0.000 0.260 298 P C -0.789 176.415 177.300 -0.161 0.000 1.172 298 P CA 0.829 63.720 63.100 -0.348 0.000 0.760 298 P CB 0.070 31.561 31.700 -0.347 0.000 0.773 299 D N 1.251 121.600 120.400 -0.085 0.000 2.697 299 D HA -0.196 4.449 4.640 0.008 0.000 0.238 299 D C -0.276 176.008 176.300 -0.028 0.000 1.152 299 D CA 1.324 55.304 54.000 -0.034 0.000 0.666 299 D CB -0.738 40.047 40.800 -0.026 0.000 1.037 299 D HN 0.575 nan 8.370 nan 0.000 0.423 300 E N -1.091 119.094 120.200 -0.026 0.000 2.372 300 E HA 0.562 4.917 4.350 0.008 0.000 0.279 300 E C -0.484 176.111 176.600 -0.008 0.000 0.946 300 E CA -0.821 55.566 56.400 -0.021 0.000 0.769 300 E CB 1.653 31.325 29.700 -0.045 0.000 1.230 300 E HN 0.151 nan 8.360 nan 0.000 0.442 301 A N 3.046 125.864 122.820 -0.004 0.000 2.483 301 A HA 0.304 4.629 4.320 0.008 0.000 0.238 301 A C -2.021 175.486 177.584 -0.128 0.000 1.070 301 A CA -0.719 51.309 52.037 -0.015 0.000 0.770 301 A CB -0.461 18.550 19.000 0.017 0.000 1.008 301 A HN 0.281 nan 8.150 nan 0.000 0.497 302 P HA 0.184 nan 4.420 nan 0.000 0.271 302 P C -0.507 176.590 177.300 -0.338 0.000 1.218 302 P CA 0.099 62.901 63.100 -0.497 0.000 0.780 302 P CB 0.790 31.751 31.700 -1.232 0.000 0.901 303 E N 0.648 120.729 120.200 -0.197 0.000 2.232 303 E HA 0.456 4.811 4.350 0.008 0.000 0.265 303 E C -0.688 175.742 176.600 -0.283 0.000 1.001 303 E CA -1.002 55.278 56.400 -0.200 0.000 0.870 303 E CB 1.029 30.674 29.700 -0.092 0.000 1.175 303 E HN 0.270 nan 8.360 nan 0.000 0.407 304 L N 1.957 122.874 121.223 -0.510 0.000 2.322 304 L HA 0.510 4.855 4.340 0.008 0.000 0.279 304 L C -1.579 174.764 176.870 -0.879 0.000 1.036 304 L CA -0.010 54.555 54.840 -0.458 0.000 0.807 304 L CB 0.503 42.397 42.059 -0.275 0.000 1.226 304 L HN 0.407 nan 8.230 nan 0.000 0.433 305 F N 3.293 123.045 119.950 -0.331 0.000 2.596 305 F HA 0.531 5.064 4.527 0.010 0.000 0.311 305 F C -0.558 175.005 175.800 -0.396 0.000 1.116 305 F CA -0.860 56.799 58.000 -0.570 0.000 0.957 305 F CB 2.011 40.365 39.000 -1.077 0.000 1.250 305 F HN 0.013 nan 8.300 nan 0.000 0.444 306 V N 4.253 124.069 119.914 -0.164 0.000 2.398 306 V HA 0.368 4.493 4.120 0.008 0.000 0.286 306 V C -0.019 176.183 176.094 0.179 0.000 1.026 306 V CA -0.821 61.479 62.300 0.001 0.000 0.868 306 V CB 1.668 33.516 31.823 0.041 0.000 0.982 306 V HN 0.541 nan 8.190 nan 0.000 0.443 307 L N 6.993 128.341 121.223 0.210 0.000 2.410 307 L HA 0.262 4.607 4.340 0.008 0.000 0.273 307 L C -2.122 174.850 176.870 0.170 0.000 1.144 307 L CA -1.462 53.529 54.840 0.253 0.000 0.863 307 L CB 0.504 42.636 42.059 0.122 0.000 1.140 307 L HN 0.419 nan 8.230 nan 0.000 0.463 308 P HA 0.042 nan 4.420 nan 0.000 0.260 308 P C -1.939 175.406 177.300 0.076 0.000 1.207 308 P CA -0.830 62.339 63.100 0.114 0.000 0.780 308 P CB 0.369 32.126 31.700 0.094 0.000 0.789 309 P HA -0.277 nan 4.420 nan 0.000 0.218 309 P C 1.436 178.764 177.300 0.047 0.000 1.152 309 P CA 1.456 64.594 63.100 0.063 0.000 0.857 309 P CB -0.155 31.586 31.700 0.068 0.000 0.787 310 E N -0.268 119.957 120.200 0.041 0.000 2.204 310 E HA -0.141 4.214 4.350 0.008 0.000 0.194 310 E C 1.834 178.448 176.600 0.023 0.000 0.989 310 E CA 1.092 57.510 56.400 0.029 0.000 0.824 310 E CB -1.119 28.596 29.700 0.026 0.000 0.756 310 E HN 0.317 nan 8.360 nan 0.000 0.477 311 L N 1.076 122.313 121.223 0.023 0.000 2.270 311 L HA 0.057 4.402 4.340 0.008 0.000 0.210 311 L C 0.936 177.816 176.870 0.016 0.000 1.104 311 L CA 0.221 55.068 54.840 0.012 0.000 0.804 311 L CB 0.191 42.247 42.059 -0.005 0.000 0.937 311 L HN -0.086 nan 8.230 nan 0.000 0.450 312 V N 2.572 122.499 119.914 0.020 0.000 2.338 312 V HA 0.067 4.192 4.120 0.008 0.000 0.255 312 V C 0.157 176.275 176.094 0.041 0.000 1.082 312 V CA -0.396 61.915 62.300 0.018 0.000 0.951 312 V CB 0.752 32.577 31.823 0.003 0.000 1.102 312 V HN 0.073 nan 8.190 nan 0.000 0.489 313 L N 6.149 127.403 121.223 0.052 0.000 2.361 313 L HA 0.383 4.728 4.340 0.008 0.000 0.278 313 L C 0.260 177.169 176.870 0.065 0.000 1.113 313 L CA 0.788 55.655 54.840 0.045 0.000 0.849 313 L CB 0.228 42.310 42.059 0.038 0.000 1.155 313 L HN 0.646 nan 8.230 nan 0.000 0.452 314 E N 3.372 123.591 120.200 0.031 0.000 2.320 314 E HA 0.631 4.986 4.350 0.008 0.000 0.264 314 E C -1.427 175.126 176.600 -0.077 0.000 0.923 314 E CA -1.063 55.355 56.400 0.030 0.000 0.796 314 E CB 2.492 32.236 29.700 0.073 0.000 1.262 314 E HN 0.349 nan 8.360 nan 0.000 0.428 315 V N 2.583 122.426 119.914 -0.120 0.000 2.443 315 V HA 0.297 4.422 4.120 0.008 0.000 0.293 315 V C -2.465 173.568 176.094 -0.102 0.000 1.021 315 V CA -1.963 60.207 62.300 -0.217 0.000 0.848 315 V CB 1.488 32.952 31.823 -0.598 0.000 0.998 315 V HN 0.525 nan 8.190 nan 0.000 0.424 316 P HA 0.314 nan 4.420 nan 0.000 0.275 316 P C -0.769 176.542 177.300 0.018 0.000 1.227 316 P CA -0.162 62.913 63.100 -0.041 0.000 0.781 316 P CB 0.609 32.291 31.700 -0.030 0.000 0.906 317 L N 3.343 124.614 121.223 0.079 0.000 2.264 317 L HA 0.448 4.793 4.340 0.008 0.000 0.289 317 L C 0.873 177.907 176.870 0.272 0.000 1.044 317 L CA -0.263 54.690 54.840 0.189 0.000 0.807 317 L CB 0.563 42.802 42.059 0.301 0.000 1.192 317 L HN 0.474 nan 8.230 nan 0.000 0.425 318 E N 2.110 122.424 120.200 0.191 0.000 2.343 318 E HA 0.400 4.755 4.350 0.008 0.000 0.270 318 E C -1.198 175.394 176.600 -0.012 0.000 0.895 318 E CA -0.926 55.583 56.400 0.182 0.000 0.767 318 E CB 2.187 31.980 29.700 0.155 0.000 1.248 318 E HN 0.454 nan 8.360 nan 0.000 0.440 319 H N 2.142 121.040 119.070 -0.286 0.000 2.482 319 H HA 0.210 4.772 4.556 0.009 0.000 0.344 319 H C -1.687 173.304 175.328 -0.561 0.000 1.151 319 H CA -2.216 53.510 56.048 -0.538 0.000 1.300 319 H CB 1.853 31.227 29.762 -0.646 0.000 1.494 319 H HN 0.464 nan 8.280 nan 0.000 0.542 320 P HA -0.092 nan 4.420 nan 0.000 0.219 320 P C 0.922 178.059 177.300 -0.272 0.000 1.150 320 P CA 1.591 64.166 63.100 -0.875 0.000 0.814 320 P CB 0.449 31.630 31.700 -0.866 0.000 0.787 321 T N -4.607 109.969 114.554 0.036 0.000 2.954 321 T HA 0.221 4.576 4.350 0.008 0.000 0.252 321 T C 0.777 175.434 174.700 -0.071 0.000 0.983 321 T CA -0.189 61.919 62.100 0.013 0.000 0.941 321 T CB -0.553 68.331 68.868 0.027 0.000 1.141 321 T HN -0.077 nan 8.240 nan 0.000 0.500 322 L N 2.757 123.855 121.223 -0.208 0.000 2.312 322 L HA 0.403 4.748 4.340 0.008 0.000 0.287 322 L C 1.235 177.789 176.870 -0.526 0.000 1.091 322 L CA -0.387 54.086 54.840 -0.612 0.000 0.846 322 L CB 0.710 42.002 42.059 -1.278 0.000 1.219 322 L HN 0.234 nan 8.230 nan 0.000 0.439 323 E N 3.512 123.549 120.200 -0.272 0.000 2.204 323 E HA -0.195 4.160 4.350 0.008 0.000 0.195 323 E C 1.528 178.102 176.600 -0.043 0.000 0.990 323 E CA 1.384 57.723 56.400 -0.102 0.000 0.821 323 E CB 0.053 29.759 29.700 0.010 0.000 0.750 323 E HN 0.821 nan 8.360 nan 0.000 0.477 324 W N -0.050 121.297 121.300 0.078 0.000 2.518 324 W HA -0.024 4.641 4.660 0.009 0.000 0.273 324 W C 1.593 178.169 176.519 0.094 0.000 1.247 324 W CA -0.170 57.214 57.345 0.065 0.000 1.288 324 W CB -0.993 28.484 29.460 0.028 0.000 1.107 324 W HN -0.058 nan 8.180 nan 0.000 0.586 325 F N 3.039 122.734 119.950 -0.426 0.000 2.120 325 F HA -0.207 4.325 4.527 0.008 0.000 0.300 325 F C 2.718 178.530 175.800 0.021 0.000 1.095 325 F CA 3.264 61.127 58.000 -0.229 0.000 1.249 325 F CB -0.535 38.177 39.000 -0.481 0.000 0.995 325 F HN -0.077 nan 8.300 nan 0.000 0.480 326 A N -0.014 122.948 122.820 0.236 0.000 1.978 326 A HA -0.098 4.227 4.320 0.008 0.000 0.220 326 A C 2.259 179.909 177.584 0.110 0.000 1.170 326 A CA 1.506 53.652 52.037 0.181 0.000 0.636 326 A CB -1.410 17.667 19.000 0.129 0.000 0.810 326 A HN 0.470 nan 8.150 nan 0.000 0.448 327 A N -0.974 121.918 122.820 0.120 0.000 2.121 327 A HA 0.115 4.440 4.320 0.008 0.000 0.218 327 A C 1.729 179.357 177.584 0.074 0.000 1.154 327 A CA 1.147 53.246 52.037 0.103 0.000 0.679 327 A CB -0.384 18.697 19.000 0.136 0.000 0.795 327 A HN 0.370 nan 8.150 nan 0.000 0.458 328 L N -0.849 120.397 121.223 0.038 0.000 2.362 328 L HA 0.070 4.415 4.340 0.008 0.000 0.219 328 L C 1.898 178.783 176.870 0.026 0.000 1.134 328 L CA 1.214 56.048 54.840 -0.010 0.000 0.807 328 L CB -1.109 40.842 42.059 -0.179 0.000 0.927 328 L HN 0.641 nan 8.230 nan 0.000 0.447 329 G N -0.587 108.229 108.800 0.027 0.000 2.198 329 G HA2 -0.292 3.673 3.960 0.008 0.000 0.260 329 G HA3 -0.292 3.673 3.960 0.008 0.000 0.260 329 G C 0.338 175.214 174.900 -0.040 0.000 1.025 329 G CA 0.326 45.440 45.100 0.024 0.000 0.769 329 G HN 0.315 nan 8.290 nan 0.000 0.507 330 L N -0.125 121.065 121.223 -0.054 0.000 2.395 330 L HA 0.759 5.104 4.340 0.008 0.000 0.269 330 L C 1.123 177.811 176.870 -0.304 0.000 1.133 330 L CA -0.546 54.201 54.840 -0.154 0.000 0.812 330 L CB 0.858 42.939 42.059 0.037 0.000 1.125 330 L HN 0.562 nan 8.230 nan 0.000 0.452 331 R N 1.599 121.716 120.500 -0.638 0.000 2.733 331 R HA 0.531 4.876 4.340 0.008 0.000 0.272 331 R C -2.084 174.180 176.300 -0.061 0.000 1.029 331 R CA -1.031 54.858 56.100 -0.353 0.000 0.888 331 R CB 1.875 31.911 30.300 -0.441 0.000 1.251 331 R HN 0.637 nan 8.270 nan 0.000 0.464 332 W N 1.424 122.698 121.300 -0.042 0.000 3.248 332 W HA 0.328 4.993 4.660 0.008 0.000 0.311 332 W C -1.350 175.242 176.519 0.121 0.000 1.258 332 W CA -0.958 56.451 57.345 0.107 0.000 1.191 332 W CB 1.917 31.335 29.460 -0.070 0.000 1.389 332 W HN 0.695 nan 8.180 nan 0.000 0.561 333 Y N 1.077 121.287 120.300 -0.149 0.000 2.301 333 Y HA 0.573 5.127 4.550 0.008 0.000 0.328 333 Y C 0.768 176.883 175.900 0.358 0.000 1.242 333 Y CA 0.101 58.208 58.100 0.012 0.000 1.323 333 Y CB 0.417 38.757 38.460 -0.200 0.000 1.266 333 Y HN 0.340 nan 8.280 nan 0.000 0.527 334 A N 2.387 125.448 122.820 0.402 0.000 2.021 334 A HA 0.064 4.389 4.320 0.008 0.000 0.216 334 A C 0.578 178.500 177.584 0.563 0.000 1.163 334 A CA 0.234 52.559 52.037 0.481 0.000 0.676 334 A CB -0.287 18.844 19.000 0.219 0.000 0.818 334 A HN 0.677 nan 8.150 nan 0.000 0.453 335 L N 2.396 123.913 121.223 0.490 0.000 2.282 335 L HA 0.362 4.707 4.340 0.008 0.000 0.287 335 L C -2.470 174.588 176.870 0.313 0.000 1.075 335 L CA -2.243 52.800 54.840 0.338 0.000 0.839 335 L CB 1.121 43.304 42.059 0.207 0.000 1.219 335 L HN -0.001 nan 8.230 nan 0.000 0.434 336 P HA 0.266 nan 4.420 nan 0.000 0.286 336 P C -1.264 175.967 177.300 -0.115 0.000 1.321 336 P CA -0.313 62.674 63.100 -0.189 0.000 0.790 336 P CB 1.276 32.410 31.700 -0.944 0.000 0.897 337 A N 4.774 127.538 122.820 -0.094 0.000 2.709 337 A HA 0.363 4.688 4.320 0.008 0.000 0.332 337 A C -0.046 177.317 177.584 -0.368 0.000 1.241 337 A CA -0.655 51.238 52.037 -0.240 0.000 0.782 337 A CB 0.421 19.292 19.000 -0.215 0.000 1.109 337 A HN 0.306 nan 8.150 nan 0.000 0.472 338 V N 2.493 122.031 119.914 -0.626 0.000 2.557 338 V HA 0.122 4.247 4.120 0.008 0.000 0.301 338 V C 1.315 177.039 176.094 -0.617 0.000 1.026 338 V CA 1.501 63.412 62.300 -0.647 0.000 1.137 338 V CB 0.862 32.118 31.823 -0.945 0.000 0.917 338 V HN 1.058 nan 8.190 nan 0.000 0.484 339 S N 1.607 117.136 115.700 -0.285 0.000 2.780 339 S HA 0.068 4.543 4.470 0.008 0.000 0.248 339 S C 0.770 175.352 174.600 -0.030 0.000 1.036 339 S CA 0.064 58.173 58.200 -0.152 0.000 1.061 339 S CB -0.377 62.764 63.200 -0.097 0.000 1.037 339 S HN 0.921 nan 8.310 nan 0.000 0.584 340 N N 0.370 119.060 118.700 -0.018 0.000 2.184 340 N HA 0.298 5.043 4.740 0.008 0.000 0.206 340 N C 0.175 175.733 175.510 0.079 0.000 1.151 340 N CA -0.502 52.569 53.050 0.035 0.000 0.878 340 N CB 0.091 38.595 38.487 0.028 0.000 1.014 340 N HN 0.260 nan 8.380 nan 0.000 0.512 341 M N 1.420 121.087 119.600 0.112 0.000 2.288 341 M HA 0.263 4.748 4.480 0.008 0.000 0.334 341 M C -0.489 175.942 176.300 0.218 0.000 1.150 341 M CA -0.800 54.613 55.300 0.188 0.000 1.118 341 M CB 2.151 34.903 32.600 0.255 0.000 1.501 341 M HN 0.136 nan 8.290 nan 0.000 0.462 342 L N 3.125 124.452 121.223 0.174 0.000 2.312 342 L HA 0.445 4.790 4.340 0.008 0.000 0.281 342 L C -1.109 175.843 176.870 0.136 0.000 1.070 342 L CA -0.716 54.210 54.840 0.143 0.000 0.805 342 L CB 0.919 43.020 42.059 0.070 0.000 1.174 342 L HN 0.582 nan 8.230 nan 0.000 0.434 343 L N 5.412 126.708 121.223 0.121 0.000 2.262 343 L HA 0.448 4.793 4.340 0.008 0.000 0.288 343 L C -0.503 176.363 176.870 -0.007 0.000 1.035 343 L CA 0.263 55.062 54.840 -0.069 0.000 0.820 343 L CB 0.902 42.920 42.059 -0.068 0.000 1.204 343 L HN 0.652 nan 8.230 nan 0.000 0.424 344 E N 6.389 126.510 120.200 -0.132 0.000 2.151 344 E HA 0.432 4.787 4.350 0.008 0.000 0.275 344 E C -1.539 174.973 176.600 -0.147 0.000 0.936 344 E CA -0.462 55.880 56.400 -0.097 0.000 0.777 344 E CB 1.233 30.878 29.700 -0.092 0.000 1.108 344 E HN 0.726 nan 8.360 nan 0.000 0.401 345 I N 2.458 122.942 120.570 -0.144 0.000 2.512 345 I HA 0.240 4.415 4.170 0.008 0.000 0.287 345 I C 0.837 176.745 176.117 -0.348 0.000 1.069 345 I CA -0.673 60.434 61.300 -0.322 0.000 1.056 345 I CB 2.049 39.803 38.000 -0.409 0.000 1.229 345 I HN 0.801 nan 8.210 nan 0.000 0.429 346 G N 4.096 112.739 108.800 -0.260 0.000 2.337 346 G HA2 -0.149 3.816 3.960 0.008 0.000 0.290 346 G HA3 -0.149 3.816 3.960 0.008 0.000 0.290 346 G C 1.040 176.009 174.900 0.116 0.000 1.003 346 G CA 0.963 46.096 45.100 0.055 0.000 0.825 346 G HN 1.565 nan 8.290 nan 0.000 0.509 347 G N -1.748 107.055 108.800 0.006 0.000 2.308 347 G HA2 -0.222 3.743 3.960 0.008 0.000 0.221 347 G HA3 -0.222 3.743 3.960 0.008 0.000 0.221 347 G C 0.575 175.409 174.900 -0.110 0.000 1.032 347 G CA 0.194 45.295 45.100 0.001 0.000 0.623 347 G HN 1.231 nan 8.290 nan 0.000 0.506 348 L N 1.309 122.395 121.223 -0.229 0.000 2.456 348 L HA 0.471 4.816 4.340 0.008 0.000 0.272 348 L C 0.337 176.950 176.870 -0.428 0.000 1.189 348 L CA 0.190 54.769 54.840 -0.434 0.000 0.846 348 L CB 0.612 42.276 42.059 -0.658 0.000 1.111 348 L HN 0.263 nan 8.230 nan 0.000 0.475 349 E N 2.793 122.700 120.200 -0.489 0.000 2.155 349 E HA 0.304 4.659 4.350 0.008 0.000 0.264 349 E C -1.365 174.971 176.600 -0.440 0.000 0.886 349 E CA -0.388 55.804 56.400 -0.346 0.000 0.752 349 E CB 1.292 30.885 29.700 -0.179 0.000 1.133 349 E HN 0.277 nan 8.360 nan 0.000 0.414 350 F N 2.311 122.219 119.950 -0.068 0.000 2.384 350 F HA 0.063 4.596 4.527 0.010 0.000 0.359 350 F C 1.699 177.521 175.800 0.036 0.000 1.143 350 F CA -0.390 57.597 58.000 -0.022 0.000 1.216 350 F CB 0.614 39.582 39.000 -0.053 0.000 1.512 350 F HN 0.424 nan 8.300 nan 0.000 0.573 351 S N 1.196 116.985 115.700 0.149 0.000 2.442 351 S HA 0.042 4.517 4.470 0.008 0.000 0.236 351 S C 0.890 175.605 174.600 0.192 0.000 1.007 351 S CA 0.491 58.776 58.200 0.140 0.000 0.965 351 S CB -0.074 63.188 63.200 0.103 0.000 0.773 351 S HN 0.472 nan 8.310 nan 0.000 0.504 352 A N 0.354 123.335 122.820 0.268 0.000 2.410 352 A HA 0.824 5.149 4.320 0.008 0.000 0.289 352 A C -0.213 177.610 177.584 0.397 0.000 1.200 352 A CA -0.163 52.055 52.037 0.301 0.000 0.751 352 A CB 1.010 20.169 19.000 0.265 0.000 1.161 352 A HN 1.055 nan 8.150 nan 0.000 0.459 353 A N 4.186 127.193 122.820 0.311 0.000 3.277 353 A HA 0.627 4.952 4.320 0.008 0.000 0.281 353 A C -3.001 174.731 177.584 0.246 0.000 1.179 353 A CA -0.887 51.296 52.037 0.243 0.000 0.879 353 A CB 0.393 19.504 19.000 0.186 0.000 1.374 353 A HN 0.523 nan 8.150 nan 0.000 0.590 354 P HA 0.437 nan 4.420 nan 0.000 0.268 354 P C -0.710 176.625 177.300 0.058 0.000 1.205 354 P CA 0.402 63.489 63.100 -0.021 0.000 0.771 354 P CB 0.387 32.042 31.700 -0.075 0.000 0.858 355 F N -0.460 119.466 119.950 -0.040 0.000 2.620 355 F HA 0.800 5.331 4.527 0.007 0.000 0.320 355 F C -0.677 175.058 175.800 -0.108 0.000 1.069 355 F CA -1.235 56.738 58.000 -0.045 0.000 0.953 355 F CB 1.497 40.342 39.000 -0.259 0.000 1.322 355 F HN 0.448 nan 8.300 nan 0.000 0.479 356 S N -0.233 115.596 115.700 0.215 0.000 2.570 356 S HA 0.940 5.415 4.470 0.008 0.000 0.270 356 S C -0.791 173.806 174.600 -0.006 0.000 1.149 356 S CA -0.168 58.083 58.200 0.084 0.000 0.837 356 S CB 1.452 64.749 63.200 0.161 0.000 1.124 356 S HN 1.583 nan 8.310 nan 0.000 0.465 357 G N -0.170 108.584 108.800 -0.076 0.000 3.418 357 G HA2 0.710 4.675 3.960 0.008 0.000 0.179 357 G HA3 0.710 4.675 3.960 0.008 0.000 0.179 357 G C -1.683 173.263 174.900 0.078 0.000 1.212 357 G CA -0.132 44.862 45.100 -0.177 0.000 0.935 357 G HN 1.311 nan 8.290 nan 0.000 0.716 358 W N -1.207 120.095 121.300 0.003 0.000 3.167 358 W HA 0.800 5.464 4.660 0.006 0.000 0.324 358 W C -1.738 174.785 176.519 0.006 0.000 1.230 358 W CA -2.189 55.176 57.345 0.034 0.000 1.184 358 W CB 0.347 29.869 29.460 0.103 0.000 1.414 358 W HN 0.426 nan 8.180 nan 0.000 0.551 359 Y N 3.001 123.492 120.300 0.318 0.000 2.457 359 Y HA 0.238 4.793 4.550 0.009 0.000 0.341 359 Y C 0.902 176.863 175.900 0.102 0.000 1.240 359 Y CA -0.319 57.850 58.100 0.116 0.000 1.437 359 Y CB 1.001 39.442 38.460 -0.031 0.000 1.328 359 Y HN 0.505 nan 8.280 nan 0.000 0.588 360 M N 2.508 122.252 119.600 0.240 0.000 2.101 360 M HA 0.212 4.697 4.480 0.008 0.000 0.340 360 M C 0.983 177.285 176.300 0.003 0.000 1.057 360 M CA -0.358 55.014 55.300 0.119 0.000 0.984 360 M CB 1.114 33.762 32.600 0.080 0.000 1.560 360 M HN 0.855 nan 8.290 nan 0.000 0.435 361 S N 1.765 117.419 115.700 -0.076 0.000 2.399 361 S HA -0.260 4.215 4.470 0.008 0.000 0.235 361 S C 1.517 175.985 174.600 -0.221 0.000 1.063 361 S CA 2.543 60.622 58.200 -0.202 0.000 1.070 361 S CB -1.574 61.544 63.200 -0.136 0.000 0.904 361 S HN 0.929 nan 8.310 nan 0.000 0.456 362 T N -0.294 114.159 114.554 -0.169 0.000 2.929 362 T HA -0.020 4.335 4.350 0.008 0.000 0.271 362 T C 1.553 176.107 174.700 -0.243 0.000 1.085 362 T CA 1.241 63.188 62.100 -0.254 0.000 1.125 362 T CB -0.595 68.071 68.868 -0.338 0.000 0.874 362 T HN 0.643 nan 8.240 nan 0.000 0.494 363 E N 0.796 120.881 120.200 -0.191 0.000 2.077 363 E HA -0.031 4.324 4.350 0.008 0.000 0.193 363 E C 2.056 178.424 176.600 -0.386 0.000 0.989 363 E CA 1.386 57.685 56.400 -0.169 0.000 0.800 363 E CB -0.234 29.507 29.700 0.068 0.000 0.746 363 E HN 0.601 nan 8.360 nan 0.000 0.452 364 I N 0.087 120.296 120.570 -0.602 0.000 2.364 364 I HA -0.052 4.123 4.170 0.008 0.000 0.241 364 I C 2.594 178.358 176.117 -0.587 0.000 1.082 364 I CA 0.882 61.636 61.300 -0.909 0.000 1.401 364 I CB -0.553 36.790 38.000 -1.095 0.000 1.126 364 I HN 0.111 nan 8.210 nan 0.000 0.429 365 G N 0.213 108.768 108.800 -0.409 0.000 2.432 365 G HA2 -0.174 3.791 3.960 0.008 0.000 0.219 365 G HA3 -0.174 3.791 3.960 0.008 0.000 0.219 365 G C 1.609 176.391 174.900 -0.196 0.000 1.135 365 G CA 1.558 46.508 45.100 -0.249 0.000 0.767 365 G HN 0.306 nan 8.290 nan 0.000 0.550 366 T N -0.399 114.017 114.554 -0.229 0.000 3.044 366 T HA 0.119 4.474 4.350 0.008 0.000 0.237 366 T C 2.514 177.110 174.700 -0.174 0.000 1.001 366 T CA 0.133 62.121 62.100 -0.187 0.000 1.160 366 T CB 0.141 68.880 68.868 -0.215 0.000 0.889 366 T HN 0.012 nan 8.240 nan 0.000 0.442 367 R N 1.982 122.360 120.500 -0.205 0.000 2.055 367 R HA 0.187 4.532 4.340 0.008 0.000 0.226 367 R C 2.116 178.311 176.300 -0.175 0.000 1.135 367 R CA 0.987 56.980 56.100 -0.178 0.000 0.959 367 R CB -1.045 29.154 30.300 -0.167 0.000 0.854 367 R HN 0.316 nan 8.270 nan 0.000 0.431 368 N N 0.994 119.541 118.700 -0.255 0.000 2.106 368 N HA -0.063 4.682 4.740 0.008 0.000 0.188 368 N C 1.940 177.394 175.510 -0.094 0.000 1.029 368 N CA 1.048 53.950 53.050 -0.246 0.000 0.848 368 N CB -0.227 37.791 38.487 -0.782 0.000 1.007 368 N HN 0.170 nan 8.380 nan 0.000 0.423 369 L N -0.670 120.445 121.223 -0.179 0.000 2.375 369 L HA 0.089 4.435 4.340 0.008 0.000 0.215 369 L C 1.091 177.996 176.870 0.059 0.000 1.108 369 L CA 0.342 55.173 54.840 -0.015 0.000 0.830 369 L CB 0.199 42.225 42.059 -0.056 0.000 0.959 369 L HN 0.172 nan 8.230 nan 0.000 0.457 370 C N -1.792 117.503 119.300 -0.009 0.000 3.392 370 C HA 0.206 4.671 4.460 0.008 0.000 0.301 370 C C 0.715 175.695 174.990 -0.016 0.000 1.354 370 C CA -0.893 58.129 59.018 0.007 0.000 1.732 370 C CB -0.140 27.592 27.740 -0.014 0.000 2.269 370 C HN 0.275 nan 8.230 nan 0.000 0.673 371 D N 2.467 122.826 120.400 -0.068 0.000 2.423 371 D HA 0.095 4.740 4.640 0.008 0.000 0.238 371 D C -1.437 174.834 176.300 -0.047 0.000 1.142 371 D CA -1.109 52.824 54.000 -0.111 0.000 0.884 371 D CB 0.686 41.272 40.800 -0.356 0.000 1.199 371 D HN 0.101 nan 8.370 nan 0.000 0.438 372 P HA -0.120 nan 4.420 nan 0.000 0.217 372 P C 0.708 178.091 177.300 0.138 0.000 1.150 372 P CA 1.235 64.409 63.100 0.123 0.000 0.832 372 P CB -0.001 31.795 31.700 0.161 0.000 0.787 373 H N -2.413 116.671 119.070 0.024 0.000 2.524 373 H HA 0.329 4.890 4.556 0.008 0.000 0.280 373 H C 0.830 176.173 175.328 0.025 0.000 1.018 373 H CA 0.015 56.074 56.048 0.020 0.000 1.165 373 H CB -0.116 29.658 29.762 0.019 0.000 1.411 373 H HN -0.015 nan 8.280 nan 0.000 0.569 374 R N -0.238 120.162 120.500 -0.167 0.000 3.237 374 R HA 0.176 4.521 4.340 0.008 0.000 0.193 374 R C 1.180 177.458 176.300 -0.037 0.000 1.551 374 R CA -0.797 55.252 56.100 -0.085 0.000 0.855 374 R CB -0.843 29.431 30.300 -0.042 0.000 2.062 374 R HN 0.073 nan 8.270 nan 0.000 0.507 375 Y N 1.627 121.946 120.300 0.032 0.000 2.333 375 Y HA -0.109 4.446 4.550 0.009 0.000 0.290 375 Y C 0.877 176.802 175.900 0.042 0.000 1.144 375 Y CA 1.638 59.770 58.100 0.053 0.000 1.228 375 Y CB -0.320 38.213 38.460 0.120 0.000 0.985 375 Y HN 0.579 nan 8.280 nan 0.000 0.542 376 N N 0.714 119.508 118.700 0.156 0.000 2.705 376 N HA -0.225 4.520 4.740 0.008 0.000 0.255 376 N C 0.562 176.156 175.510 0.139 0.000 1.008 376 N CA 0.320 53.437 53.050 0.112 0.000 0.742 376 N CB -1.028 37.507 38.487 0.079 0.000 0.906 376 N HN 0.626 nan 8.380 nan 0.000 0.541 377 I N -3.035 117.634 120.570 0.165 0.000 3.684 377 I HA -0.022 4.153 4.170 0.008 0.000 0.304 377 I C 1.830 178.045 176.117 0.164 0.000 1.278 377 I CA -0.272 61.123 61.300 0.159 0.000 1.272 377 I CB -0.056 38.045 38.000 0.167 0.000 1.029 377 I HN 0.129 nan 8.210 nan 0.000 0.458 378 L N 1.846 123.175 121.223 0.177 0.000 1.978 378 L HA -0.267 4.078 4.340 0.008 0.000 0.218 378 L C 2.617 179.691 176.870 0.341 0.000 1.075 378 L CA 2.245 57.227 54.840 0.237 0.000 0.767 378 L CB -0.967 41.207 42.059 0.191 0.000 0.890 378 L HN 0.483 nan 8.230 nan 0.000 0.434 379 E N -1.049 119.349 120.200 0.329 0.000 2.077 379 E HA -0.243 4.113 4.350 0.008 0.000 0.193 379 E C 1.763 178.395 176.600 0.053 0.000 0.989 379 E CA 1.420 57.932 56.400 0.187 0.000 0.800 379 E CB -0.002 29.754 29.700 0.093 0.000 0.746 379 E HN 0.539 nan 8.360 nan 0.000 0.452 380 D N 0.000 120.438 120.400 0.063 0.000 2.123 380 D HA -0.153 4.492 4.640 0.008 0.000 0.196 380 D C 2.058 178.360 176.300 0.003 0.000 0.992 380 D CA 1.003 55.010 54.000 0.011 0.000 0.833 380 D CB -0.190 40.626 40.800 0.028 0.000 0.954 380 D HN 0.137 nan 8.370 nan 0.000 0.455 381 V N 1.449 121.421 119.914 0.096 0.000 2.379 381 V HA -0.170 3.955 4.120 0.008 0.000 0.245 381 V C 2.563 178.739 176.094 0.137 0.000 1.044 381 V CA 1.548 63.952 62.300 0.174 0.000 1.036 381 V CB -0.691 31.325 31.823 0.322 0.000 0.664 381 V HN 0.166 nan 8.190 nan 0.000 0.453 382 A N -0.123 122.793 122.820 0.159 0.000 1.908 382 A HA -0.177 4.148 4.320 0.008 0.000 0.218 382 A C 2.386 179.942 177.584 -0.046 0.000 1.181 382 A CA 2.157 54.277 52.037 0.139 0.000 0.627 382 A CB -0.677 18.479 19.000 0.260 0.000 0.818 382 A HN 0.342 nan 8.150 nan 0.000 0.445 383 V N -0.918 118.920 119.914 -0.127 0.000 2.358 383 V HA -0.303 3.822 4.120 0.008 0.000 0.246 383 V C 2.578 178.510 176.094 -0.270 0.000 1.047 383 V CA 2.008 64.191 62.300 -0.195 0.000 1.035 383 V CB -0.992 30.720 31.823 -0.185 0.000 0.658 383 V HN 0.716 nan 8.190 nan 0.000 0.452 384 C N -0.459 118.605 119.300 -0.393 0.000 2.432 384 C HA -0.076 4.389 4.460 0.008 0.000 0.280 384 C C 2.613 177.133 174.990 -0.784 0.000 1.353 384 C CA 0.782 59.306 59.018 -0.824 0.000 1.766 384 C CB -1.041 25.830 27.740 -1.449 0.000 1.924 384 C HN 0.526 nan 8.230 nan 0.000 0.509 385 M N 0.044 119.459 119.600 -0.308 0.000 2.595 385 M HA 0.027 4.512 4.480 0.008 0.000 0.248 385 M C 0.604 176.880 176.300 -0.039 0.000 1.119 385 M CA 0.928 56.228 55.300 -0.000 0.000 1.079 385 M CB -0.298 32.411 32.600 0.183 0.000 1.472 385 M HN 0.245 nan 8.290 nan 0.000 0.501 386 D N 1.184 121.512 120.400 -0.120 0.000 2.835 386 D HA -0.140 4.505 4.640 0.008 0.000 0.230 386 D C -0.875 175.392 176.300 -0.055 0.000 1.130 386 D CA 0.420 54.361 54.000 -0.098 0.000 0.738 386 D CB -1.055 39.699 40.800 -0.077 0.000 1.090 386 D HN 0.289 nan 8.370 nan 0.000 0.433 387 L N -0.147 121.048 121.223 -0.047 0.000 2.439 387 L HA 0.368 4.713 4.340 0.008 0.000 0.259 387 L C 0.962 177.773 176.870 -0.098 0.000 1.129 387 L CA -0.726 54.108 54.840 -0.009 0.000 0.803 387 L CB 0.596 42.712 42.059 0.095 0.000 1.161 387 L HN 0.015 nan 8.230 nan 0.000 0.462 388 D N 0.468 120.833 120.400 -0.058 0.000 2.435 388 D HA 0.015 4.660 4.640 0.008 0.000 0.230 388 D C 0.951 177.069 176.300 -0.303 0.000 1.215 388 D CA -0.218 53.712 54.000 -0.116 0.000 0.947 388 D CB 0.680 41.470 40.800 -0.016 0.000 1.048 388 D HN 0.579 nan 8.370 nan 0.000 0.512 389 T N 0.604 114.789 114.554 -0.615 0.000 3.219 389 T HA 0.108 4.463 4.350 0.008 0.000 0.249 389 T C 1.206 175.538 174.700 -0.613 0.000 1.099 389 T CA -0.024 61.286 62.100 -1.317 0.000 0.988 389 T CB -0.062 67.953 68.868 -1.421 0.000 0.999 389 T HN 0.273 nan 8.240 nan 0.000 0.550 390 R N 0.166 120.515 120.500 -0.252 0.000 2.334 390 R HA 0.271 4.616 4.340 0.008 0.000 0.212 390 R C 0.642 176.968 176.300 0.043 0.000 0.897 390 R CA 0.050 56.103 56.100 -0.078 0.000 1.056 390 R CB 0.563 30.822 30.300 -0.069 0.000 1.046 390 R HN 0.299 nan 8.270 nan 0.000 0.513 391 T N -0.470 114.150 114.554 0.109 0.000 2.886 391 T HA 0.140 4.495 4.350 0.008 0.000 0.292 391 T C 1.143 176.021 174.700 0.297 0.000 1.012 391 T CA -0.602 61.596 62.100 0.163 0.000 0.982 391 T CB 1.755 70.684 68.868 0.102 0.000 1.018 391 T HN 0.202 nan 8.240 nan 0.000 0.451 392 T N 0.917 115.595 114.554 0.207 0.000 2.857 392 T HA -0.066 4.289 4.350 0.008 0.000 0.266 392 T C 2.039 176.792 174.700 0.089 0.000 1.048 392 T CA 1.397 63.582 62.100 0.141 0.000 1.139 392 T CB -0.618 68.287 68.868 0.061 0.000 0.874 392 T HN 0.627 nan 8.240 nan 0.000 0.455 393 S N 2.407 118.159 115.700 0.087 0.000 2.537 393 S HA -0.069 4.406 4.470 0.008 0.000 0.240 393 S C 2.082 176.728 174.600 0.077 0.000 0.981 393 S CA 0.816 59.053 58.200 0.061 0.000 0.948 393 S CB -0.820 62.409 63.200 0.050 0.000 0.759 393 S HN 0.775 nan 8.310 nan 0.000 0.531 394 S N 1.591 117.372 115.700 0.135 0.000 2.603 394 S HA 0.235 4.710 4.470 0.008 0.000 0.220 394 S C 0.843 175.527 174.600 0.139 0.000 0.967 394 S CA -0.173 58.114 58.200 0.146 0.000 0.920 394 S CB -0.960 62.357 63.200 0.196 0.000 0.773 394 S HN 0.539 nan 8.310 nan 0.000 0.529 395 L N 1.166 122.435 121.223 0.078 0.000 3.742 395 L HA -0.177 4.168 4.340 0.008 0.000 0.431 395 L C 1.581 178.468 176.870 0.028 0.000 1.220 395 L CA 0.674 55.505 54.840 -0.015 0.000 0.863 395 L CB -2.280 39.778 42.059 -0.002 0.000 1.751 395 L HN 0.750 nan 8.230 nan 0.000 0.922 396 W N -0.338 120.975 121.300 0.021 0.000 2.402 396 W HA -0.090 4.575 4.660 0.008 0.000 0.286 396 W C 1.684 178.223 176.519 0.032 0.000 1.221 396 W CA 1.015 58.376 57.345 0.026 0.000 1.257 396 W CB -0.547 28.925 29.460 0.020 0.000 1.120 396 W HN 0.287 nan 8.180 nan 0.000 0.551 397 K N 1.120 121.127 120.400 -0.656 0.000 2.057 397 K HA -0.137 4.188 4.320 0.008 0.000 0.206 397 K C 1.532 178.008 176.600 -0.206 0.000 1.050 397 K CA 2.250 58.176 56.287 -0.602 0.000 0.935 397 K CB -0.280 31.705 32.500 -0.858 0.000 0.715 397 K HN 0.016 nan 8.250 nan 0.000 0.439 398 D N 0.795 121.092 120.400 -0.172 0.000 2.097 398 D HA -0.138 4.507 4.640 0.008 0.000 0.195 398 D C 1.676 177.974 176.300 -0.003 0.000 0.989 398 D CA 1.258 55.211 54.000 -0.078 0.000 0.827 398 D CB 0.011 40.772 40.800 -0.066 0.000 0.966 398 D HN 0.091 nan 8.370 nan 0.000 0.456 399 K N 0.502 120.926 120.400 0.041 0.000 2.032 399 K HA -0.091 4.234 4.320 0.008 0.000 0.209 399 K C 2.220 178.891 176.600 0.118 0.000 1.048 399 K CA 1.249 57.589 56.287 0.088 0.000 0.927 399 K CB -0.217 32.355 32.500 0.120 0.000 0.712 399 K HN 0.106 nan 8.250 nan 0.000 0.441 400 A N 1.465 124.376 122.820 0.152 0.000 1.930 400 A HA -0.079 4.246 4.320 0.008 0.000 0.217 400 A C 2.370 180.043 177.584 0.149 0.000 1.175 400 A CA 1.709 53.865 52.037 0.199 0.000 0.627 400 A CB -0.595 18.562 19.000 0.262 0.000 0.815 400 A HN 0.338 nan 8.150 nan 0.000 0.443 401 A N -0.413 122.451 122.820 0.073 0.000 1.877 401 A HA -0.013 4.313 4.320 0.008 0.000 0.216 401 A C 2.232 179.831 177.584 0.025 0.000 1.186 401 A CA 1.805 53.858 52.037 0.027 0.000 0.620 401 A CB -1.005 17.973 19.000 -0.037 0.000 0.822 401 A HN 0.377 nan 8.150 nan 0.000 0.443 402 V N 0.417 120.352 119.914 0.035 0.000 2.255 402 V HA -0.254 3.871 4.120 0.008 0.000 0.247 402 V C 2.602 178.728 176.094 0.052 0.000 1.051 402 V CA 2.281 64.606 62.300 0.041 0.000 1.018 402 V CB -0.803 31.053 31.823 0.055 0.000 0.641 402 V HN 0.520 nan 8.190 nan 0.000 0.445 403 E N -0.108 120.151 120.200 0.099 0.000 2.110 403 E HA -0.156 4.199 4.350 0.008 0.000 0.193 403 E C 2.084 178.712 176.600 0.047 0.000 0.988 403 E CA 1.307 57.793 56.400 0.144 0.000 0.804 403 E CB -0.371 29.436 29.700 0.178 0.000 0.745 403 E HN 0.613 nan 8.360 nan 0.000 0.458 404 I N 1.308 121.928 120.570 0.084 0.000 2.315 404 I HA -0.222 3.953 4.170 0.008 0.000 0.248 404 I C 2.074 178.157 176.117 -0.057 0.000 1.117 404 I CA 0.725 62.066 61.300 0.068 0.000 1.404 404 I CB -0.274 37.842 38.000 0.194 0.000 1.071 404 I HN 0.061 nan 8.210 nan 0.000 0.419 405 N N 0.750 119.417 118.700 -0.055 0.000 2.188 405 N HA -0.144 4.601 4.740 0.008 0.000 0.184 405 N C 1.902 177.352 175.510 -0.100 0.000 1.018 405 N CA 1.077 54.074 53.050 -0.088 0.000 0.858 405 N CB -0.103 38.343 38.487 -0.068 0.000 0.989 405 N HN 0.199 nan 8.380 nan 0.000 0.426 406 L N 1.594 122.751 121.223 -0.110 0.000 2.046 406 L HA -0.033 4.312 4.340 0.008 0.000 0.208 406 L C 2.226 178.938 176.870 -0.263 0.000 1.077 406 L CA 1.400 56.136 54.840 -0.172 0.000 0.747 406 L CB -0.908 41.020 42.059 -0.219 0.000 0.896 406 L HN 0.051 nan 8.230 nan 0.000 0.432 407 A N -1.202 121.395 122.820 -0.372 0.000 1.877 407 A HA -0.155 4.170 4.320 0.008 0.000 0.216 407 A C 2.282 179.774 177.584 -0.152 0.000 1.186 407 A CA 2.036 53.811 52.037 -0.438 0.000 0.620 407 A CB -1.110 17.339 19.000 -0.918 0.000 0.822 407 A HN 0.289 nan 8.150 nan 0.000 0.443 408 V N 0.059 119.902 119.914 -0.119 0.000 2.295 408 V HA -0.277 3.848 4.120 0.008 0.000 0.246 408 V C 2.595 178.674 176.094 -0.026 0.000 1.049 408 V CA 2.051 64.322 62.300 -0.048 0.000 1.024 408 V CB -0.784 30.922 31.823 -0.194 0.000 0.648 408 V HN 0.571 nan 8.190 nan 0.000 0.447 409 L N -0.540 120.630 121.223 -0.088 0.000 2.012 409 L HA -0.252 4.093 4.340 0.008 0.000 0.210 409 L C 2.627 179.513 176.870 0.026 0.000 1.073 409 L CA 2.331 57.138 54.840 -0.055 0.000 0.748 409 L CB -0.809 41.219 42.059 -0.051 0.000 0.891 409 L HN 0.501 nan 8.230 nan 0.000 0.431 410 H N -0.495 118.524 119.070 -0.086 0.000 2.352 410 H HA -0.148 4.413 4.556 0.009 0.000 0.299 410 H C 2.318 177.633 175.328 -0.021 0.000 1.097 410 H CA 1.970 57.965 56.048 -0.089 0.000 1.311 410 H CB 0.040 29.684 29.762 -0.197 0.000 1.377 410 H HN 0.159 nan 8.280 nan 0.000 0.504 411 S N -0.570 115.101 115.700 -0.047 0.000 2.383 411 S HA -0.103 4.372 4.470 0.008 0.000 0.227 411 S C 1.886 176.473 174.600 -0.020 0.000 1.026 411 S CA 1.227 59.395 58.200 -0.053 0.000 0.981 411 S CB -0.374 62.883 63.200 0.095 0.000 0.818 411 S HN 0.403 nan 8.310 nan 0.000 0.472 412 F N 1.731 121.611 119.950 -0.117 0.000 2.206 412 F HA -0.049 4.482 4.527 0.008 0.000 0.298 412 F C 2.730 178.466 175.800 -0.105 0.000 1.090 412 F CA 0.745 58.698 58.000 -0.078 0.000 1.323 412 F CB -0.220 38.757 39.000 -0.038 0.000 1.028 412 F HN 0.171 nan 8.300 nan 0.000 0.492 413 Q N 0.133 119.962 119.800 0.049 0.000 2.119 413 Q HA -0.178 4.167 4.340 0.008 0.000 0.201 413 Q C 2.282 178.215 176.000 -0.112 0.000 0.972 413 Q CA 1.173 56.952 55.803 -0.039 0.000 0.847 413 Q CB -0.200 28.506 28.738 -0.054 0.000 0.903 413 Q HN 0.481 nan 8.270 nan 0.000 0.433 414 L N 0.003 121.100 121.223 -0.211 0.000 2.027 414 L HA -0.114 4.231 4.340 0.008 0.000 0.206 414 L C 2.068 178.851 176.870 -0.145 0.000 1.074 414 L CA 0.974 55.681 54.840 -0.222 0.000 0.745 414 L CB -0.245 41.606 42.059 -0.346 0.000 0.898 414 L HN 0.184 nan 8.230 nan 0.000 0.433 415 A N -1.356 121.374 122.820 -0.150 0.000 2.235 415 A HA -0.076 4.249 4.320 0.008 0.000 0.208 415 A C 0.715 178.232 177.584 -0.111 0.000 1.172 415 A CA 0.142 52.094 52.037 -0.141 0.000 0.786 415 A CB -0.110 18.764 19.000 -0.211 0.000 0.804 415 A HN 0.383 nan 8.150 nan 0.000 0.479 416 K N -1.160 119.188 120.400 -0.086 0.000 3.096 416 K HA -0.133 4.192 4.320 0.008 0.000 0.266 416 K C -0.606 175.964 176.600 -0.051 0.000 1.043 416 K CA 0.796 57.047 56.287 -0.061 0.000 0.758 416 K CB -2.687 29.777 32.500 -0.060 0.000 1.260 416 K HN 0.302 nan 8.250 nan 0.000 0.481 417 V N 1.014 120.911 119.914 -0.029 0.000 2.459 417 V HA 0.193 4.318 4.120 0.008 0.000 0.295 417 V C 0.790 176.969 176.094 0.142 0.000 1.029 417 V CA -0.756 61.555 62.300 0.019 0.000 0.874 417 V CB 2.042 33.811 31.823 -0.089 0.000 0.985 417 V HN 0.303 nan 8.190 nan 0.000 0.438 418 T N 6.420 121.009 114.554 0.058 0.000 2.905 418 T HA 0.324 4.679 4.350 0.008 0.000 0.299 418 T C -0.246 174.511 174.700 0.095 0.000 1.024 418 T CA 1.044 63.106 62.100 -0.063 0.000 1.151 418 T CB -0.097 68.596 68.868 -0.291 0.000 0.987 418 T HN 0.567 nan 8.240 nan 0.000 0.535 419 I N 2.463 123.026 120.570 -0.013 0.000 2.882 419 I HA 0.586 4.761 4.170 0.008 0.000 0.298 419 I C -1.640 174.495 176.117 0.029 0.000 1.462 419 I CA -0.924 60.407 61.300 0.051 0.000 1.000 419 I CB 1.910 39.858 38.000 -0.086 0.000 1.340 419 I HN 0.443 nan 8.210 nan 0.000 0.462 420 V N 5.266 125.255 119.914 0.124 0.000 2.638 420 V HA 0.462 4.587 4.120 0.008 0.000 0.306 420 V C -1.169 174.970 176.094 0.074 0.000 1.052 420 V CA -0.309 62.064 62.300 0.121 0.000 0.885 420 V CB 2.255 34.232 31.823 0.257 0.000 0.999 420 V HN 0.873 nan 8.190 nan 0.000 0.424 421 D N 4.100 124.521 120.400 0.035 0.000 2.344 421 D HA 0.167 4.812 4.640 0.008 0.000 0.244 421 D C 1.322 177.610 176.300 -0.019 0.000 1.134 421 D CA 0.173 54.178 54.000 0.008 0.000 0.930 421 D CB 0.496 41.271 40.800 -0.041 0.000 1.175 421 D HN 0.738 nan 8.370 nan 0.000 0.437 422 H N 0.411 119.393 119.070 -0.146 0.000 2.457 422 H HA -0.179 4.382 4.556 0.008 0.000 0.297 422 H C 1.016 176.228 175.328 -0.193 0.000 1.092 422 H CA 1.514 57.442 56.048 -0.200 0.000 1.309 422 H CB -0.678 28.909 29.762 -0.291 0.000 1.382 422 H HN 0.542 nan 8.280 nan 0.000 0.535 423 H N 1.237 120.113 119.070 -0.323 0.000 2.307 423 H HA 0.126 4.687 4.556 0.008 0.000 0.303 423 H C 2.606 177.909 175.328 -0.042 0.000 1.073 423 H CA 1.295 57.243 56.048 -0.167 0.000 1.338 423 H CB -0.490 29.142 29.762 -0.216 0.000 1.389 423 H HN 0.485 nan 8.280 nan 0.000 0.503 424 A N 1.666 124.538 122.820 0.087 0.000 1.892 424 A HA -0.186 4.139 4.320 0.008 0.000 0.218 424 A C 2.734 180.383 177.584 0.108 0.000 1.188 424 A CA 2.267 54.356 52.037 0.087 0.000 0.631 424 A CB -1.037 18.007 19.000 0.072 0.000 0.822 424 A HN 0.459 nan 8.150 nan 0.000 0.447 425 A N -0.359 122.523 122.820 0.104 0.000 1.865 425 A HA -0.157 4.168 4.320 0.008 0.000 0.217 425 A C 2.473 180.146 177.584 0.148 0.000 1.191 425 A CA 2.924 55.038 52.037 0.129 0.000 0.623 425 A CB -1.589 17.473 19.000 0.104 0.000 0.826 425 A HN 0.831 nan 8.150 nan 0.000 0.444 426 T N -2.460 112.166 114.554 0.121 0.000 2.788 426 T HA -0.094 4.261 4.350 0.008 0.000 0.268 426 T C 1.690 176.517 174.700 0.213 0.000 1.044 426 T CA 1.402 63.601 62.100 0.164 0.000 1.139 426 T CB -0.794 68.141 68.868 0.112 0.000 0.867 426 T HN 0.065 nan 8.240 nan 0.000 0.454 427 V N 2.785 122.797 119.914 0.163 0.000 2.343 427 V HA -0.179 3.946 4.120 0.008 0.000 0.247 427 V C 3.202 179.384 176.094 0.146 0.000 1.051 427 V CA 2.139 64.525 62.300 0.144 0.000 1.036 427 V CB -0.957 30.932 31.823 0.109 0.000 0.654 427 V HN 0.806 nan 8.190 nan 0.000 0.451 428 S N -0.384 115.411 115.700 0.158 0.000 2.423 428 S HA -0.196 4.279 4.470 0.008 0.000 0.231 428 S C 1.934 176.649 174.600 0.192 0.000 1.014 428 S CA 1.389 59.681 58.200 0.153 0.000 0.965 428 S CB -0.693 62.599 63.200 0.154 0.000 0.785 428 S HN 0.523 nan 8.310 nan 0.000 0.495 429 F N 1.978 121.984 119.950 0.092 0.000 2.293 429 F HA 0.177 4.709 4.527 0.008 0.000 0.300 429 F C 2.148 178.030 175.800 0.138 0.000 1.086 429 F CA 0.948 59.015 58.000 0.112 0.000 1.375 429 F CB -0.283 38.763 39.000 0.076 0.000 1.045 429 F HN 0.114 nan 8.300 nan 0.000 0.516 430 M N -0.016 119.642 119.600 0.097 0.000 2.229 430 M HA -0.125 4.360 4.480 0.008 0.000 0.264 430 M C 2.157 178.429 176.300 -0.048 0.000 1.063 430 M CA 1.272 56.579 55.300 0.011 0.000 1.114 430 M CB -1.070 31.588 32.600 0.096 0.000 1.387 430 M HN 0.060 nan 8.290 nan 0.000 0.420 431 K N -0.185 120.217 120.400 0.004 0.000 2.097 431 K HA -0.190 4.135 4.320 0.008 0.000 0.205 431 K C 1.947 178.531 176.600 -0.027 0.000 1.050 431 K CA 1.706 57.995 56.287 0.004 0.000 0.938 431 K CB -0.633 31.894 32.500 0.045 0.000 0.718 431 K HN 0.373 nan 8.250 nan 0.000 0.442 432 H N -0.094 118.885 119.070 -0.152 0.000 2.389 432 H HA 0.056 4.617 4.556 0.008 0.000 0.299 432 H C 1.664 176.822 175.328 -0.282 0.000 1.081 432 H CA 1.951 57.883 56.048 -0.193 0.000 1.345 432 H CB -0.079 29.546 29.762 -0.227 0.000 1.393 432 H HN 0.162 nan 8.280 nan 0.000 0.520 433 L N -0.300 120.644 121.223 -0.464 0.000 2.131 433 L HA -0.130 4.215 4.340 0.008 0.000 0.210 433 L C 2.152 178.863 176.870 -0.265 0.000 1.092 433 L CA 1.727 56.310 54.840 -0.429 0.000 0.759 433 L CB -0.339 41.515 42.059 -0.341 0.000 0.903 433 L HN 0.390 nan 8.230 nan 0.000 0.435 434 D N -0.204 120.084 120.400 -0.186 0.000 2.123 434 D HA -0.167 4.478 4.640 0.008 0.000 0.200 434 D C 1.941 178.165 176.300 -0.125 0.000 0.976 434 D CA 0.988 54.917 54.000 -0.119 0.000 0.831 434 D CB 0.156 40.914 40.800 -0.070 0.000 0.974 434 D HN 0.132 nan 8.370 nan 0.000 0.469 435 N N 0.646 119.262 118.700 -0.141 0.000 2.069 435 N HA -0.143 4.602 4.740 0.008 0.000 0.191 435 N C 1.594 177.013 175.510 -0.150 0.000 1.031 435 N CA 0.902 53.886 53.050 -0.110 0.000 0.852 435 N CB -0.291 38.157 38.487 -0.064 0.000 1.018 435 N HN 0.338 nan 8.380 nan 0.000 0.423 436 E N 0.705 120.735 120.200 -0.283 0.000 2.150 436 E HA -0.147 4.208 4.350 0.008 0.000 0.193 436 E C 1.910 178.407 176.600 -0.170 0.000 0.985 436 E CA 0.537 56.772 56.400 -0.275 0.000 0.814 436 E CB -0.165 29.271 29.700 -0.439 0.000 0.752 436 E HN 0.322 nan 8.360 nan 0.000 0.466 437 Q N 1.537 121.246 119.800 -0.152 0.000 2.096 437 Q HA -0.141 4.204 4.340 0.008 0.000 0.204 437 Q C 1.799 177.750 176.000 -0.082 0.000 0.982 437 Q CA 1.754 57.497 55.803 -0.100 0.000 0.850 437 Q CB 0.025 28.713 28.738 -0.084 0.000 0.901 437 Q HN 0.162 nan 8.270 nan 0.000 0.422 438 K N -0.869 119.485 120.400 -0.077 0.000 2.031 438 K HA 0.037 4.362 4.320 0.008 0.000 0.205 438 K C 2.048 178.616 176.600 -0.053 0.000 1.049 438 K CA 1.035 57.287 56.287 -0.057 0.000 0.939 438 K CB -0.205 32.268 32.500 -0.046 0.000 0.717 438 K HN 0.219 nan 8.250 nan 0.000 0.438 439 A N 1.330 124.118 122.820 -0.055 0.000 1.968 439 A HA -0.067 4.259 4.320 0.008 0.000 0.217 439 A C 1.738 179.293 177.584 -0.047 0.000 1.169 439 A CA 1.120 53.134 52.037 -0.037 0.000 0.638 439 A CB -0.015 18.976 19.000 -0.015 0.000 0.812 439 A HN 0.187 nan 8.150 nan 0.000 0.446 440 R N -2.784 117.674 120.500 -0.069 0.000 2.539 440 R HA 0.247 4.592 4.340 0.008 0.000 0.342 440 R C 0.794 177.054 176.300 -0.067 0.000 0.941 440 R CA 0.490 56.552 56.100 -0.063 0.000 1.146 440 R CB 0.638 30.896 30.300 -0.071 0.000 1.541 440 R HN 0.677 nan 8.270 nan 0.000 0.525 441 G N 1.048 109.800 108.800 -0.079 0.000 2.160 441 G HA2 -0.167 3.798 3.960 0.008 0.000 0.244 441 G HA3 -0.167 3.798 3.960 0.008 0.000 0.244 441 G C 0.245 175.105 174.900 -0.067 0.000 1.022 441 G CA 0.179 45.223 45.100 -0.093 0.000 0.741 441 G HN 0.744 nan 8.290 nan 0.000 0.508 442 G N -2.398 106.373 108.800 -0.048 0.000 2.362 442 G HA2 0.533 4.498 3.960 0.008 0.000 0.288 442 G HA3 0.533 4.498 3.960 0.008 0.000 0.288 442 G C -0.697 174.201 174.900 -0.003 0.000 1.305 442 G CA 0.548 45.650 45.100 0.003 0.000 0.910 442 G HN 2.082 nan 8.290 nan 0.000 0.518 443 C N 1.682 121.018 119.300 0.060 0.000 2.947 443 C HA 0.679 5.144 4.460 0.008 0.000 0.401 443 C C -2.643 172.336 174.990 -0.019 0.000 1.019 443 C CA -0.902 58.108 59.018 -0.014 0.000 1.230 443 C CB 1.348 29.021 27.740 -0.112 0.000 1.644 443 C HN 0.746 nan 8.230 nan 0.000 0.523 444 P HA 0.439 nan 4.420 nan 0.000 0.276 444 P C -0.660 176.539 177.300 -0.169 0.000 1.253 444 P CA 0.510 63.251 63.100 -0.598 0.000 0.766 444 P CB 1.171 32.212 31.700 -1.099 0.000 0.845 445 A N 2.798 125.597 122.820 -0.035 0.000 2.486 445 A HA 0.445 4.770 4.320 0.008 0.000 0.300 445 A C -1.028 176.611 177.584 0.092 0.000 1.048 445 A CA -0.558 51.536 52.037 0.094 0.000 0.696 445 A CB 1.384 20.556 19.000 0.287 0.000 1.278 445 A HN 0.444 nan 8.150 nan 0.000 0.405 446 D N 1.773 122.217 120.400 0.073 0.000 2.473 446 D HA 0.138 4.783 4.640 0.008 0.000 0.226 446 D C 0.817 177.260 176.300 0.239 0.000 1.089 446 D CA -0.494 53.587 54.000 0.135 0.000 0.883 446 D CB 0.351 41.165 40.800 0.024 0.000 1.029 446 D HN 0.593 nan 8.370 nan 0.000 0.517 447 W N 4.315 125.664 121.300 0.083 0.000 2.290 447 W HA -0.380 4.285 4.660 0.009 0.000 0.328 447 W C 2.063 178.626 176.519 0.072 0.000 1.272 447 W CA 2.958 60.337 57.345 0.056 0.000 1.262 447 W CB -0.215 29.253 29.460 0.012 0.000 1.151 447 W HN 0.551 nan 8.180 nan 0.000 0.473 448 A N -1.204 121.912 122.820 0.494 0.000 1.986 448 A HA -0.247 4.078 4.320 0.008 0.000 0.220 448 A C 1.547 179.172 177.584 0.069 0.000 1.171 448 A CA 1.902 54.124 52.037 0.308 0.000 0.640 448 A CB -1.416 17.790 19.000 0.344 0.000 0.811 448 A HN 0.578 nan 8.150 nan 0.000 0.451 449 W N -0.967 120.310 121.300 -0.038 0.000 2.640 449 W HA 0.179 4.844 4.660 0.008 0.000 0.268 449 W C 1.884 178.290 176.519 -0.188 0.000 1.263 449 W CA -0.043 57.251 57.345 -0.084 0.000 1.344 449 W CB -0.081 29.356 29.460 -0.039 0.000 1.093 449 W HN 0.151 nan 8.180 nan 0.000 0.603 450 I N -0.329 120.201 120.570 -0.066 0.000 2.333 450 I HA -0.059 4.116 4.170 0.008 0.000 0.246 450 I C 0.698 176.614 176.117 -0.336 0.000 1.106 450 I CA 0.739 61.867 61.300 -0.287 0.000 1.411 450 I CB -1.412 36.350 38.000 -0.395 0.000 1.082 450 I HN -0.413 nan 8.210 nan 0.000 0.420 451 V N 3.892 123.523 119.914 -0.473 0.000 2.521 451 V HA 0.080 4.205 4.120 0.008 0.000 0.286 451 V C -1.941 173.978 176.094 -0.291 0.000 1.034 451 V CA -1.050 60.969 62.300 -0.468 0.000 1.045 451 V CB 0.229 31.535 31.823 -0.863 0.000 0.974 451 V HN 0.127 nan 8.190 nan 0.000 0.480 452 P HA 0.108 nan 4.420 nan 0.000 0.267 452 P C -1.767 175.407 177.300 -0.211 0.000 1.200 452 P CA -1.089 61.894 63.100 -0.196 0.000 0.772 452 P CB 0.058 31.659 31.700 -0.164 0.000 0.855 453 P HA -0.051 nan 4.420 nan 0.000 0.228 453 P C 0.141 177.323 177.300 -0.197 0.000 1.151 453 P CA 1.244 64.223 63.100 -0.203 0.000 0.770 453 P CB -0.028 31.546 31.700 -0.210 0.000 0.786 454 I N -6.845 113.571 120.570 -0.257 0.000 2.769 454 I HA 0.457 4.632 4.170 0.008 0.000 0.298 454 I C -0.155 175.850 176.117 -0.187 0.000 1.128 454 I CA -1.225 59.940 61.300 -0.225 0.000 1.031 454 I CB 2.074 39.915 38.000 -0.266 0.000 1.235 454 I HN -0.401 nan 8.210 nan 0.000 0.423 455 S N 2.348 117.993 115.700 -0.092 0.000 3.641 455 S HA -0.186 4.289 4.470 0.008 0.000 0.346 455 S C 1.373 175.938 174.600 -0.058 0.000 1.074 455 S CA 0.788 58.974 58.200 -0.024 0.000 1.026 455 S CB -1.677 61.593 63.200 0.118 0.000 0.908 455 S HN 1.306 nan 8.310 nan 0.000 0.479 456 G N 2.511 111.241 108.800 -0.116 0.000 2.672 456 G HA2 -0.343 3.622 3.960 0.008 0.000 0.218 456 G HA3 -0.343 3.622 3.960 0.008 0.000 0.218 456 G C 1.469 176.177 174.900 -0.320 0.000 1.238 456 G CA 1.667 46.692 45.100 -0.125 0.000 0.791 456 G HN 1.367 nan 8.290 nan 0.000 0.606 457 S N 0.419 115.592 115.700 -0.878 0.000 2.547 457 S HA 0.134 4.609 4.470 0.008 0.000 0.235 457 S C 2.105 176.611 174.600 -0.157 0.000 0.980 457 S CA 0.828 58.391 58.200 -1.061 0.000 0.941 457 S CB -0.216 62.277 63.200 -1.178 0.000 0.763 457 S HN 0.340 nan 8.310 nan 0.000 0.532 458 L N 1.748 122.934 121.223 -0.061 0.000 2.492 458 L HA 0.121 4.466 4.340 0.008 0.000 0.223 458 L C 1.343 178.322 176.870 0.182 0.000 1.132 458 L CA 0.611 55.508 54.840 0.094 0.000 0.850 458 L CB -0.944 41.193 42.059 0.129 0.000 0.966 458 L HN 0.488 nan 8.230 nan 0.000 0.454 459 T N -4.037 110.616 114.554 0.164 0.000 2.929 459 T HA 0.294 4.649 4.350 0.008 0.000 0.284 459 T C -1.607 173.248 174.700 0.258 0.000 1.014 459 T CA -1.990 60.229 62.100 0.198 0.000 1.051 459 T CB 1.868 70.808 68.868 0.120 0.000 1.028 459 T HN -0.182 nan 8.240 nan 0.000 0.485 460 P HA -0.095 nan 4.420 nan 0.000 0.218 460 P C 1.812 179.306 177.300 0.323 0.000 1.149 460 P CA 1.116 64.402 63.100 0.310 0.000 0.817 460 P CB -0.347 31.485 31.700 0.220 0.000 0.785 461 V N -3.607 116.450 119.914 0.238 0.000 2.594 461 V HA -0.205 3.920 4.120 0.008 0.000 0.253 461 V C 2.408 178.595 176.094 0.154 0.000 1.069 461 V CA 1.239 63.657 62.300 0.197 0.000 1.082 461 V CB -2.284 29.596 31.823 0.095 0.000 0.680 461 V HN -0.117 nan 8.190 nan 0.000 0.469 462 F N 1.953 121.866 119.950 -0.061 0.000 2.120 462 F HA -0.212 4.320 4.527 0.008 0.000 0.300 462 F C 2.505 178.397 175.800 0.154 0.000 1.095 462 F CA 2.392 60.346 58.000 -0.076 0.000 1.249 462 F CB -0.312 38.509 39.000 -0.298 0.000 0.995 462 F HN 0.281 nan 8.300 nan 0.000 0.480 463 H N -1.044 118.345 119.070 0.532 0.000 2.547 463 H HA 0.082 4.643 4.556 0.008 0.000 0.266 463 H C 0.330 175.906 175.328 0.412 0.000 0.988 463 H CA 0.313 56.633 56.048 0.453 0.000 1.147 463 H CB -0.256 29.760 29.762 0.424 0.000 1.365 463 H HN 0.260 nan 8.280 nan 0.000 0.589 464 Q N 2.154 122.222 119.800 0.446 0.000 2.368 464 Q HA 0.146 4.491 4.340 0.008 0.000 0.256 464 Q C -0.517 175.711 176.000 0.379 0.000 0.980 464 Q CA -0.402 55.620 55.803 0.365 0.000 0.887 464 Q CB 0.639 29.558 28.738 0.303 0.000 1.221 464 Q HN 0.260 nan 8.270 nan 0.000 0.458 465 E N 3.257 123.640 120.200 0.304 0.000 2.408 465 E HA 0.234 4.589 4.350 0.008 0.000 0.259 465 E C -0.436 176.303 176.600 0.232 0.000 1.110 465 E CA 0.331 56.864 56.400 0.222 0.000 0.929 465 E CB 0.761 30.571 29.700 0.184 0.000 0.971 465 E HN 0.593 nan 8.360 nan 0.000 0.438 466 M N 1.155 120.888 119.600 0.221 0.000 2.433 466 M HA 0.316 4.801 4.480 0.008 0.000 0.290 466 M C -1.308 175.104 176.300 0.188 0.000 1.173 466 M CA -0.889 54.552 55.300 0.235 0.000 0.905 466 M CB 2.467 35.265 32.600 0.329 0.000 1.692 466 M HN 0.166 nan 8.290 nan 0.000 0.462 467 V N 1.905 121.940 119.914 0.202 0.000 2.435 467 V HA 0.426 4.551 4.120 0.008 0.000 0.290 467 V C -0.497 175.746 176.094 0.249 0.000 1.030 467 V CA -0.664 61.781 62.300 0.243 0.000 0.881 467 V CB 1.634 33.641 31.823 0.307 0.000 0.983 467 V HN 0.870 nan 8.190 nan 0.000 0.445 468 N N 3.211 122.047 118.700 0.227 0.000 2.362 468 N HA 0.726 5.471 4.740 0.008 0.000 0.298 468 N C -1.690 173.947 175.510 0.212 0.000 1.048 468 N CA -0.436 52.670 53.050 0.094 0.000 0.858 468 N CB 1.931 40.462 38.487 0.073 0.000 1.218 468 N HN 0.744 nan 8.380 nan 0.000 0.488 469 Y N 0.424 120.743 120.300 0.032 0.000 2.702 469 Y HA 0.451 5.006 4.550 0.008 0.000 0.336 469 Y C -1.623 174.281 175.900 0.008 0.000 1.203 469 Y CA -1.167 56.946 58.100 0.023 0.000 1.072 469 Y CB 0.625 39.104 38.460 0.031 0.000 1.327 469 Y HN 0.188 nan 8.280 nan 0.000 0.456 470 I N 3.516 124.173 120.570 0.144 0.000 2.331 470 I HA 0.443 4.618 4.170 0.008 0.000 0.292 470 I C -0.634 175.548 176.117 0.108 0.000 0.998 470 I CA -0.513 60.818 61.300 0.051 0.000 1.267 470 I CB 1.111 39.131 38.000 0.032 0.000 1.386 470 I HN 0.445 nan 8.210 nan 0.000 0.476 471 L N 4.861 126.110 121.223 0.043 0.000 2.333 471 L HA 0.586 4.931 4.340 0.008 0.000 0.269 471 L C -0.119 176.758 176.870 0.012 0.000 1.010 471 L CA -0.537 54.341 54.840 0.064 0.000 0.818 471 L CB 2.141 44.234 42.059 0.058 0.000 1.306 471 L HN 0.521 nan 8.230 nan 0.000 0.430 472 S N 1.250 116.968 115.700 0.031 0.000 2.542 472 S HA 0.640 5.115 4.470 0.008 0.000 0.293 472 S C -2.590 172.042 174.600 0.054 0.000 1.089 472 S CA -1.436 56.772 58.200 0.012 0.000 0.961 472 S CB 1.950 65.166 63.200 0.028 0.000 1.062 472 S HN 0.235 nan 8.310 nan 0.000 0.483 473 P HA 0.338 nan 4.420 nan 0.000 0.269 473 P C -1.279 175.923 177.300 -0.163 0.000 1.205 473 P CA 0.081 63.114 63.100 -0.112 0.000 0.780 473 P CB 0.372 31.967 31.700 -0.175 0.000 0.858 474 A N 1.023 123.699 122.820 -0.240 0.000 2.608 474 A HA 0.661 4.986 4.320 0.008 0.000 0.292 474 A C -1.685 175.698 177.584 -0.335 0.000 1.066 474 A CA -0.513 51.386 52.037 -0.229 0.000 0.676 474 A CB 0.721 19.654 19.000 -0.112 0.000 1.277 474 A HN 0.314 nan 8.150 nan 0.000 0.413 475 F N 1.159 121.037 119.950 -0.120 0.000 2.415 475 F HA 0.663 5.195 4.527 0.007 0.000 0.348 475 F C 0.984 176.675 175.800 -0.182 0.000 1.119 475 F CA 0.129 58.060 58.000 -0.115 0.000 1.069 475 F CB 1.745 40.661 39.000 -0.139 0.000 1.124 475 F HN 0.552 nan 8.300 nan 0.000 0.472 476 R N 1.735 122.238 120.500 0.004 0.000 2.888 476 R HA 0.489 4.834 4.340 0.008 0.000 0.266 476 R C -1.540 174.700 176.300 -0.099 0.000 1.020 476 R CA -1.260 54.763 56.100 -0.129 0.000 0.963 476 R CB 1.619 31.885 30.300 -0.057 0.000 1.197 476 R HN 0.383 nan 8.270 nan 0.000 0.481 477 Y N 1.267 121.583 120.300 0.027 0.000 2.301 477 Y HA 0.167 4.722 4.550 0.009 0.000 0.328 477 Y C 0.532 176.426 175.900 -0.010 0.000 1.242 477 Y CA -0.233 57.873 58.100 0.010 0.000 1.323 477 Y CB 0.872 39.329 38.460 -0.006 0.000 1.266 477 Y HN 0.429 nan 8.280 nan 0.000 0.527 478 Q N 1.374 121.259 119.800 0.142 0.000 2.379 478 Q HA 0.621 4.966 4.340 0.008 0.000 0.278 478 Q C -3.151 172.814 176.000 -0.058 0.000 1.068 478 Q CA -2.461 53.358 55.803 0.027 0.000 0.816 478 Q CB 2.154 30.896 28.738 0.007 0.000 1.387 478 Q HN 0.281 nan 8.270 nan 0.000 0.413 479 P HA 0.016 nan 4.420 nan 0.000 0.268 479 P C -0.814 176.277 177.300 -0.349 0.000 1.208 479 P CA 0.090 63.071 63.100 -0.198 0.000 0.777 479 P CB 0.421 32.021 31.700 -0.167 0.000 0.875 480 D N 3.240 123.313 120.400 -0.545 0.000 2.423 480 D HA -0.017 4.628 4.640 0.008 0.000 0.238 480 D C -0.988 174.712 176.300 -1.001 0.000 1.142 480 D CA -0.789 52.602 54.000 -1.015 0.000 0.884 480 D CB 0.343 40.150 40.800 -1.655 0.000 1.199 480 D HN 0.294 nan 8.370 nan 0.000 0.438 481 P HA -0.103 nan 4.420 nan 0.000 0.218 481 P C 0.537 177.427 177.300 -0.683 0.000 1.149 481 P CA 0.986 63.606 63.100 -0.801 0.000 0.817 481 P CB 0.078 31.226 31.700 -0.921 0.000 0.785 482 W N 0.000 120.815 121.300 -0.809 0.000 2.388 482 W HA 0.000 4.665 4.660 0.008 0.000 0.303 482 W CA 0.000 57.066 57.345 -0.465 0.000 1.226 482 W CB 0.000 29.182 29.460 -0.464 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535