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 3h1p_1_B DATA FIRST_RESID 57 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGDRSKTLLE KPKLFFIQAC RGTELDDGIQ XXXXXXXXXX DATA SEQUENCE XXXXYKAPVE ADFLFAYSTV PGYYSWRSPG RGSWFVQALC SILEEHGKDL DATA SEQUENCE EIMQILTRVN DRVARHFESQ SDDPHFHEKK QIPCVVSMLT KELYFSQH 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 57 T HA 0.000 nan 4.350 nan 0.000 0.228 57 T C 0.000 174.272 174.700 -0.713 0.000 1.109 57 T CA 0.000 nan 62.100 nan 0.000 1.349 57 T CB 0.000 68.757 68.868 -0.185 0.000 0.612 58 Y N 0.355 120.631 120.300 -0.040 0.000 2.524 58 Y HA 0.278 4.833 4.550 0.009 0.000 0.270 58 Y C 1.417 177.281 175.900 -0.060 0.000 1.094 58 Y CA 0.074 58.146 58.100 -0.046 0.000 1.276 58 Y CB 0.430 38.883 38.460 -0.011 0.000 1.130 58 Y HN 0.616 nan 8.280 nan 0.000 0.536 59 Q N -0.616 119.234 119.800 0.084 0.000 2.257 59 Q HA 0.303 4.648 4.340 0.009 0.000 0.262 59 Q C -1.404 174.606 176.000 0.017 0.000 0.997 59 Q CA -1.099 54.760 55.803 0.092 0.000 0.873 59 Q CB 1.232 30.101 28.738 0.217 0.000 1.312 59 Q HN 0.142 nan 8.270 nan 0.000 0.450 60 Y N 1.363 121.727 120.300 0.107 0.000 2.526 60 Y HA -0.056 4.499 4.550 0.009 0.000 0.330 60 Y C 0.740 176.722 175.900 0.136 0.000 1.156 60 Y CA -0.054 58.107 58.100 0.102 0.000 1.419 60 Y CB 0.185 38.687 38.460 0.071 0.000 1.250 60 Y HN 0.600 nan 8.280 nan 0.000 0.540 61 N N 3.682 122.578 118.700 0.327 0.000 2.414 61 N HA -0.053 4.692 4.740 0.009 0.000 0.268 61 N C 0.036 175.795 175.510 0.415 0.000 1.286 61 N CA 0.378 53.607 53.050 0.299 0.000 0.896 61 N CB 0.357 39.001 38.487 0.262 0.000 1.093 61 N HN 0.527 nan 8.380 nan 0.000 0.480 62 M N 1.657 121.439 119.600 0.304 0.000 2.404 62 M HA 0.098 4.583 4.480 0.009 0.000 0.271 62 M C 0.186 176.660 176.300 0.289 0.000 1.128 62 M CA -0.080 55.412 55.300 0.320 0.000 0.982 62 M CB -1.238 31.493 32.600 0.218 0.000 1.445 62 M HN 0.488 nan 8.290 nan 0.000 0.495 63 N N 1.210 119.997 118.700 0.145 0.000 3.034 63 N HA 0.282 5.028 4.740 0.009 0.000 0.265 63 N C -1.575 173.777 175.510 -0.263 0.000 1.166 63 N CA 0.205 53.229 53.050 -0.043 0.000 1.081 63 N CB -0.012 38.410 38.487 -0.109 0.000 1.378 63 N HN -0.085 nan 8.380 nan 0.000 0.520 64 F N -0.743 119.228 119.950 0.036 0.000 2.650 64 F HA 0.319 4.851 4.527 0.009 0.000 0.320 64 F C 1.525 177.340 175.800 0.025 0.000 1.091 64 F CA -0.954 57.067 58.000 0.035 0.000 0.962 64 F CB 1.361 40.388 39.000 0.045 0.000 1.363 64 F HN 0.176 nan 8.300 nan 0.000 0.482 65 E N 0.755 121.086 120.200 0.218 0.000 2.051 65 E HA -0.122 4.233 4.350 0.009 0.000 0.192 65 E C -0.149 176.516 176.600 0.107 0.000 0.991 65 E CA 1.165 57.637 56.400 0.120 0.000 0.799 65 E CB 0.221 29.983 29.700 0.104 0.000 0.748 65 E HN 0.513 nan 8.360 nan 0.000 0.449 66 K N -0.543 119.932 120.400 0.125 0.000 2.340 66 K HA 0.199 4.524 4.320 0.009 0.000 0.244 66 K C 0.646 177.272 176.600 0.045 0.000 0.973 66 K CA -0.597 55.732 56.287 0.069 0.000 0.828 66 K CB 1.717 34.252 32.500 0.058 0.000 1.226 66 K HN -0.029 nan 8.250 nan 0.000 0.437 67 L N 0.532 121.724 121.223 -0.051 0.000 2.044 67 L HA 0.127 4.472 4.340 0.009 0.000 0.205 67 L C 0.605 177.382 176.870 -0.154 0.000 1.075 67 L CA 2.540 57.275 54.840 -0.175 0.000 0.747 67 L CB -0.388 41.408 42.059 -0.437 0.000 0.903 67 L HN 1.158 nan 8.230 nan 0.000 0.435 68 G N -1.304 107.471 108.800 -0.041 0.000 2.369 68 G HA2 0.096 4.061 3.960 0.009 0.000 0.295 68 G HA3 0.096 4.061 3.960 0.009 0.000 0.295 68 G C -1.634 173.483 174.900 0.362 0.000 1.298 68 G CA -0.402 44.811 45.100 0.188 0.000 0.940 68 G HN 0.221 nan 8.290 nan 0.000 0.536 69 K N -1.002 119.644 120.400 0.410 0.000 2.237 69 K HA 0.619 4.944 4.320 0.009 0.000 0.270 69 K C -0.356 176.310 176.600 0.110 0.000 1.015 69 K CA -0.146 56.343 56.287 0.337 0.000 0.949 69 K CB 1.088 33.878 32.500 0.484 0.000 0.976 69 K HN 1.290 nan 8.250 nan 0.000 0.472 70 C N 7.087 126.363 119.300 -0.040 0.000 2.547 70 C HA 0.530 4.995 4.460 0.009 0.000 0.327 70 C C -0.742 174.078 174.990 -0.283 0.000 1.076 70 C CA -0.901 57.867 59.018 -0.417 0.000 1.390 70 C CB -1.084 26.311 27.740 -0.574 0.000 1.918 70 C HN 0.842 nan 8.230 nan 0.000 0.438 71 I N 6.310 126.706 120.570 -0.289 0.000 2.371 71 I HA 0.385 4.560 4.170 0.009 0.000 0.290 71 I C -0.012 176.038 176.117 -0.112 0.000 1.028 71 I CA 0.129 61.402 61.300 -0.045 0.000 1.345 71 I CB 1.010 39.088 38.000 0.130 0.000 1.407 71 I HN 0.529 nan 8.210 nan 0.000 0.501 72 I N 7.582 128.142 120.570 -0.016 0.000 2.389 72 I HA 0.378 4.554 4.170 0.009 0.000 0.288 72 I C -0.339 175.829 176.117 0.084 0.000 0.999 72 I CA -0.471 60.802 61.300 -0.045 0.000 1.129 72 I CB 1.587 39.528 38.000 -0.098 0.000 1.288 72 I HN 0.380 nan 8.210 nan 0.000 0.444 73 I N 5.622 126.233 120.570 0.069 0.000 2.307 73 I HA 0.205 4.381 4.170 0.009 0.000 0.289 73 I C -0.196 175.963 176.117 0.069 0.000 1.021 73 I CA -0.337 61.022 61.300 0.098 0.000 1.224 73 I CB 1.015 39.064 38.000 0.082 0.000 1.376 73 I HN 0.521 nan 8.210 nan 0.000 0.470 74 N N 5.983 124.718 118.700 0.058 0.000 2.707 74 N HA 0.212 4.957 4.740 0.009 0.000 0.235 74 N C -0.983 174.531 175.510 0.006 0.000 1.028 74 N CA -0.442 52.627 53.050 0.031 0.000 0.906 74 N CB 0.447 38.943 38.487 0.015 0.000 1.131 74 N HN 0.341 nan 8.380 nan 0.000 0.509 75 N N 2.341 121.050 118.700 0.015 0.000 2.439 75 N HA 0.135 4.880 4.740 0.009 0.000 0.249 75 N C 0.479 175.934 175.510 -0.091 0.000 1.003 75 N CA -0.105 52.900 53.050 -0.075 0.000 0.942 75 N CB 1.677 40.180 38.487 0.026 0.000 1.115 75 N HN 0.642 nan 8.380 nan 0.000 0.505 76 K N 1.743 122.022 120.400 -0.201 0.000 2.424 76 K HA 0.213 4.538 4.320 0.009 0.000 0.198 76 K C -0.420 176.107 176.600 -0.122 0.000 1.190 76 K CA 0.228 56.470 56.287 -0.074 0.000 0.935 76 K CB 0.505 32.983 32.500 -0.037 0.000 1.087 76 K HN 0.305 nan 8.250 nan 0.000 0.524 77 N N 0.636 119.114 118.700 -0.370 0.000 2.372 77 N HA 0.268 5.014 4.740 0.009 0.000 0.291 77 N C -1.438 173.724 175.510 -0.579 0.000 1.024 77 N CA -0.285 52.607 53.050 -0.263 0.000 0.873 77 N CB 1.335 39.744 38.487 -0.129 0.000 1.206 77 N HN -0.064 nan 8.380 nan 0.000 0.486 78 F N -0.060 119.911 119.950 0.036 0.000 2.546 78 F HA 0.270 4.803 4.527 0.009 0.000 0.320 78 F C 0.580 176.397 175.800 0.028 0.000 1.076 78 F CA -0.987 57.039 58.000 0.042 0.000 0.928 78 F CB 1.100 40.124 39.000 0.041 0.000 1.189 78 F HN 0.177 nan 8.300 nan 0.000 0.465 79 D N 1.704 122.220 120.400 0.193 0.000 2.488 79 D HA -0.018 4.627 4.640 0.009 0.000 0.238 79 D C 1.147 177.516 176.300 0.115 0.000 1.138 79 D CA 0.209 54.282 54.000 0.122 0.000 0.873 79 D CB 0.943 41.805 40.800 0.105 0.000 1.183 79 D HN 0.557 nan 8.370 nan 0.000 0.458 80 K N 1.723 122.166 120.400 0.073 0.000 2.152 80 K HA -0.144 4.182 4.320 0.009 0.000 0.206 80 K C 1.656 178.279 176.600 0.038 0.000 1.048 80 K CA 0.965 57.281 56.287 0.048 0.000 0.933 80 K CB 0.021 32.541 32.500 0.032 0.000 0.721 80 K HN 0.412 nan 8.250 nan 0.000 0.447 81 V N -0.591 119.351 119.914 0.048 0.000 3.026 81 V HA -0.137 3.988 4.120 0.009 0.000 0.265 81 V C 1.857 177.980 176.094 0.050 0.000 1.121 81 V CA 1.973 64.298 62.300 0.042 0.000 1.142 81 V CB -1.284 30.565 31.823 0.043 0.000 0.730 81 V HN 0.403 nan 8.190 nan 0.000 0.503 82 T N -3.195 111.399 114.554 0.067 0.000 3.081 82 T HA 0.346 4.701 4.350 0.009 0.000 0.255 82 T C 1.813 176.508 174.700 -0.007 0.000 1.113 82 T CA 0.816 62.969 62.100 0.089 0.000 1.082 82 T CB 0.096 69.057 68.868 0.155 0.000 0.939 82 T HN 1.476 nan 8.240 nan 0.000 0.506 83 G N 1.532 110.309 108.800 -0.039 0.000 2.168 83 G HA2 -0.237 3.729 3.960 0.009 0.000 0.263 83 G HA3 -0.237 3.729 3.960 0.009 0.000 0.263 83 G C 0.089 174.854 174.900 -0.224 0.000 0.977 83 G CA 0.420 45.461 45.100 -0.098 0.000 0.659 83 G HN 0.483 nan 8.290 nan 0.000 0.533 84 M N 0.906 120.316 119.600 -0.317 0.000 2.277 84 M HA 0.546 5.032 4.480 0.009 0.000 0.350 84 M C 1.071 177.229 176.300 -0.236 0.000 1.180 84 M CA -0.471 54.475 55.300 -0.590 0.000 1.103 84 M CB 0.874 32.809 32.600 -1.107 0.000 1.577 84 M HN 0.239 nan 8.290 nan 0.000 0.459 85 G N 1.502 110.197 108.800 -0.176 0.000 2.504 85 G HA2 0.476 4.441 3.960 0.009 0.000 0.288 85 G HA3 0.476 4.441 3.960 0.009 0.000 0.288 85 G C -0.372 174.679 174.900 0.250 0.000 1.182 85 G CA -0.626 44.505 45.100 0.051 0.000 0.894 85 G HN 0.539 nan 8.290 nan 0.000 0.521 86 V N 0.676 120.700 119.914 0.184 0.000 2.720 86 V HA -0.031 4.094 4.120 0.009 0.000 0.307 86 V C 0.821 176.994 176.094 0.131 0.000 1.071 86 V CA 0.677 63.082 62.300 0.175 0.000 1.199 86 V CB 0.381 32.258 31.823 0.090 0.000 0.900 86 V HN 0.653 nan 8.190 nan 0.000 0.494 87 R N 4.136 124.703 120.500 0.111 0.000 3.070 87 R HA 0.275 4.620 4.340 0.009 0.000 0.252 87 R C -0.247 176.061 176.300 0.015 0.000 1.370 87 R CA -0.495 55.606 56.100 0.001 0.000 1.482 87 R CB -0.115 30.131 30.300 -0.089 0.000 1.220 87 R HN 0.653 nan 8.270 nan 0.000 0.622 88 N N 0.721 119.435 118.700 0.023 0.000 2.441 88 N HA 0.025 4.770 4.740 0.009 0.000 0.251 88 N C 1.359 176.890 175.510 0.034 0.000 1.242 88 N CA 1.271 54.339 53.050 0.030 0.000 0.898 88 N CB 1.167 39.675 38.487 0.034 0.000 1.100 88 N HN 0.735 nan 8.380 nan 0.000 0.443 89 G N -0.185 108.641 108.800 0.043 0.000 2.213 89 G HA2 -0.315 3.650 3.960 0.009 0.000 0.226 89 G HA3 -0.315 3.650 3.960 0.009 0.000 0.226 89 G C 1.002 175.932 174.900 0.050 0.000 0.992 89 G CA 0.625 45.760 45.100 0.058 0.000 0.632 89 G HN 0.603 nan 8.290 nan 0.000 0.511 90 T N 0.191 114.765 114.554 0.034 0.000 2.896 90 T HA 0.036 4.392 4.350 0.009 0.000 0.263 90 T C 2.000 176.720 174.700 0.033 0.000 1.050 90 T CA 2.032 64.150 62.100 0.030 0.000 1.140 90 T CB -0.266 68.614 68.868 0.020 0.000 0.877 90 T HN 0.302 nan 8.240 nan 0.000 0.457 91 D N 1.196 121.615 120.400 0.030 0.000 2.117 91 D HA -0.055 4.591 4.640 0.009 0.000 0.197 91 D C 2.254 178.581 176.300 0.045 0.000 0.987 91 D CA 0.972 54.991 54.000 0.032 0.000 0.829 91 D CB -0.149 40.667 40.800 0.026 0.000 0.961 91 D HN 0.445 nan 8.370 nan 0.000 0.460 92 K N 0.504 120.932 120.400 0.047 0.000 2.074 92 K HA -0.167 4.159 4.320 0.009 0.000 0.209 92 K C 1.587 178.217 176.600 0.050 0.000 1.048 92 K CA 1.242 57.560 56.287 0.051 0.000 0.926 92 K CB -0.081 32.454 32.500 0.058 0.000 0.713 92 K HN 0.131 nan 8.250 nan 0.000 0.444 93 D N 0.447 120.877 120.400 0.050 0.000 2.097 93 D HA -0.101 4.544 4.640 0.009 0.000 0.197 93 D C 1.882 178.202 176.300 0.033 0.000 0.984 93 D CA 1.321 55.346 54.000 0.041 0.000 0.826 93 D CB -0.296 40.532 40.800 0.047 0.000 0.973 93 D HN 0.181 nan 8.370 nan 0.000 0.460 94 A N 1.196 124.041 122.820 0.041 0.000 1.883 94 A HA -0.234 4.092 4.320 0.009 0.000 0.217 94 A C 2.103 179.762 177.584 0.125 0.000 1.186 94 A CA 1.548 53.615 52.037 0.051 0.000 0.624 94 A CB -0.500 18.523 19.000 0.037 0.000 0.822 94 A HN 0.130 nan 8.150 nan 0.000 0.444 95 E N -0.487 119.796 120.200 0.138 0.000 2.051 95 E HA -0.170 4.185 4.350 0.009 0.000 0.192 95 E C 2.391 179.022 176.600 0.051 0.000 0.991 95 E CA 1.246 57.769 56.400 0.205 0.000 0.799 95 E CB -0.295 29.483 29.700 0.129 0.000 0.748 95 E HN 0.569 nan 8.360 nan 0.000 0.449 96 A N 0.944 123.768 122.820 0.007 0.000 1.930 96 A HA -0.111 4.214 4.320 0.009 0.000 0.217 96 A C 2.287 179.834 177.584 -0.062 0.000 1.175 96 A CA 0.821 52.826 52.037 -0.052 0.000 0.627 96 A CB -0.555 18.430 19.000 -0.025 0.000 0.815 96 A HN 0.154 nan 8.150 nan 0.000 0.443 97 L N -1.347 119.869 121.223 -0.011 0.000 2.017 97 L HA -0.154 4.191 4.340 0.009 0.000 0.208 97 L C 2.561 179.474 176.870 0.071 0.000 1.073 97 L CA 1.782 56.629 54.840 0.012 0.000 0.745 97 L CB -0.668 41.340 42.059 -0.086 0.000 0.894 97 L HN 0.611 nan 8.230 nan 0.000 0.432 98 F N 1.289 121.214 119.950 -0.042 0.000 2.075 98 F HA -0.220 4.312 4.527 0.009 0.000 0.297 98 F C 2.359 178.166 175.800 0.011 0.000 1.113 98 F CA 1.510 59.492 58.000 -0.031 0.000 1.218 98 F CB -0.669 38.300 39.000 -0.051 0.000 0.984 98 F HN -0.179 nan 8.300 nan 0.000 0.472 99 K N 0.163 119.859 120.400 -1.173 0.000 2.059 99 K HA -0.248 4.077 4.320 0.009 0.000 0.212 99 K C 2.326 178.712 176.600 -0.357 0.000 1.050 99 K CA 2.122 57.881 56.287 -0.881 0.000 0.927 99 K CB -1.102 31.028 32.500 -0.618 0.000 0.714 99 K HN 0.421 nan 8.250 nan 0.000 0.447 100 C N -0.193 118.985 119.300 -0.204 0.000 2.432 100 C HA -0.093 4.373 4.460 0.009 0.000 0.277 100 C C 2.379 177.259 174.990 -0.184 0.000 1.249 100 C CA 0.530 59.450 59.018 -0.163 0.000 1.725 100 C CB -0.903 26.758 27.740 -0.132 0.000 2.028 100 C HN 0.365 nan 8.230 nan 0.000 0.477 101 F N 0.735 120.574 119.950 -0.186 0.000 2.325 101 F HA -0.022 4.510 4.527 0.008 0.000 0.299 101 F C 2.497 178.325 175.800 0.046 0.000 1.090 101 F CA 1.336 59.272 58.000 -0.108 0.000 1.392 101 F CB -0.595 38.242 39.000 -0.271 0.000 1.053 101 F HN 0.181 nan 8.300 nan 0.000 0.521 102 R N 0.079 120.663 120.500 0.140 0.000 2.073 102 R HA -0.143 4.202 4.340 0.009 0.000 0.234 102 R C 2.290 178.596 176.300 0.011 0.000 1.134 102 R CA 1.816 57.980 56.100 0.106 0.000 0.952 102 R CB -0.448 29.910 30.300 0.096 0.000 0.850 102 R HN 0.116 nan 8.270 nan 0.000 0.433 103 S N 1.087 116.747 115.700 -0.067 0.000 2.402 103 S HA -0.128 4.347 4.470 0.009 0.000 0.233 103 S C 1.821 176.357 174.600 -0.107 0.000 1.030 103 S CA 1.197 59.342 58.200 -0.092 0.000 1.003 103 S CB -0.182 62.944 63.200 -0.123 0.000 0.813 103 S HN 0.326 nan 8.310 nan 0.000 0.477 104 L N 0.062 121.195 121.223 -0.151 0.000 2.291 104 L HA 0.064 4.410 4.340 0.009 0.000 0.214 104 L C 1.943 178.690 176.870 -0.206 0.000 1.120 104 L CA 0.880 55.581 54.840 -0.233 0.000 0.799 104 L CB -0.436 41.351 42.059 -0.453 0.000 0.925 104 L HN 0.576 nan 8.230 nan 0.000 0.446 105 G N -1.494 107.232 108.800 -0.124 0.000 2.205 105 G HA2 -0.206 3.759 3.960 0.009 0.000 0.180 105 G HA3 -0.206 3.759 3.960 0.009 0.000 0.180 105 G C 0.055 174.868 174.900 -0.144 0.000 1.004 105 G CA -0.724 44.292 45.100 -0.140 0.000 0.670 105 G HN 0.078 nan 8.290 nan 0.000 0.496 106 F N 2.126 122.063 119.950 -0.021 0.000 2.418 106 F HA 0.392 4.924 4.527 0.009 0.000 0.341 106 F C 0.631 176.456 175.800 0.041 0.000 1.120 106 F CA -0.427 57.586 58.000 0.022 0.000 1.232 106 F CB 0.687 39.718 39.000 0.051 0.000 1.175 106 F HN -0.080 nan 8.300 nan 0.000 0.569 107 D N 2.657 123.199 120.400 0.237 0.000 2.416 107 D HA 0.082 4.727 4.640 0.009 0.000 0.240 107 D C -0.231 176.157 176.300 0.146 0.000 1.250 107 D CA 0.157 54.254 54.000 0.161 0.000 0.967 107 D CB 0.908 41.781 40.800 0.121 0.000 1.059 107 D HN 0.254 nan 8.370 nan 0.000 0.512 108 V N 3.133 123.128 119.914 0.136 0.000 2.498 108 V HA 0.380 4.505 4.120 0.009 0.000 0.279 108 V C -0.228 175.851 176.094 -0.024 0.000 1.048 108 V CA -0.392 61.948 62.300 0.067 0.000 0.967 108 V CB 0.645 32.540 31.823 0.119 0.000 0.988 108 V HN 0.266 nan 8.190 nan 0.000 0.473 109 I N 6.315 126.853 120.570 -0.053 0.000 2.433 109 I HA 0.479 4.654 4.170 0.009 0.000 0.292 109 I C -0.707 175.300 176.117 -0.183 0.000 1.001 109 I CA -0.939 60.274 61.300 -0.146 0.000 1.119 109 I CB 2.051 40.005 38.000 -0.077 0.000 1.289 109 I HN 0.359 nan 8.210 nan 0.000 0.438 110 V N 6.573 126.299 119.914 -0.313 0.000 2.357 110 V HA 0.362 4.487 4.120 0.009 0.000 0.284 110 V C -0.704 175.226 176.094 -0.273 0.000 1.018 110 V CA -0.585 61.585 62.300 -0.217 0.000 0.841 110 V CB 0.878 32.570 31.823 -0.219 0.000 0.991 110 V HN 0.422 nan 8.190 nan 0.000 0.437 111 Y N 2.912 123.178 120.300 -0.056 0.000 2.453 111 Y HA 0.551 5.106 4.550 0.008 0.000 0.326 111 Y C 0.682 176.557 175.900 -0.042 0.000 1.186 111 Y CA -0.769 57.308 58.100 -0.039 0.000 1.200 111 Y CB 1.418 39.870 38.460 -0.013 0.000 1.247 111 Y HN 0.522 nan 8.280 nan 0.000 0.482 112 N N 1.217 119.983 118.700 0.110 0.000 2.260 112 N HA 0.140 4.886 4.740 0.009 0.000 0.293 112 N C -1.788 173.723 175.510 0.002 0.000 1.058 112 N CA -0.618 52.449 53.050 0.027 0.000 0.824 112 N CB 1.869 40.347 38.487 -0.015 0.000 1.551 112 N HN 0.653 nan 8.380 nan 0.000 0.475 113 D N 0.404 120.769 120.400 -0.058 0.000 2.740 113 D HA -0.150 4.496 4.640 0.009 0.000 0.231 113 D C -0.283 175.974 176.300 -0.072 0.000 1.194 113 D CA 0.785 54.708 54.000 -0.128 0.000 0.673 113 D CB -1.386 39.332 40.800 -0.137 0.000 0.995 113 D HN 0.398 nan 8.370 nan 0.000 0.411 114 C N 0.978 120.260 119.300 -0.030 0.000 2.536 114 C HA 0.516 4.982 4.460 0.009 0.000 0.396 114 C C 1.643 176.636 174.990 0.005 0.000 1.279 114 C CA -0.710 58.307 59.018 -0.000 0.000 2.148 114 C CB 0.865 28.611 27.740 0.010 0.000 2.584 114 C HN 0.590 nan 8.230 nan 0.000 0.579 115 S N 1.286 116.994 115.700 0.014 0.000 2.626 115 S HA 0.077 4.552 4.470 0.009 0.000 0.257 115 S C 0.928 175.556 174.600 0.047 0.000 1.288 115 S CA -0.357 57.863 58.200 0.035 0.000 0.980 115 S CB 0.075 63.291 63.200 0.027 0.000 0.975 115 S HN 0.813 nan 8.310 nan 0.000 0.577 116 C N 0.334 119.668 119.300 0.057 0.000 2.450 116 C HA 0.175 4.640 4.460 0.009 0.000 0.279 116 C C 3.145 178.158 174.990 0.038 0.000 1.335 116 C CA 0.682 59.732 59.018 0.053 0.000 1.749 116 C CB -2.059 25.708 27.740 0.045 0.000 1.963 116 C HN 0.954 nan 8.230 nan 0.000 0.501 117 A N 0.836 123.673 122.820 0.028 0.000 1.898 117 A HA -0.166 4.159 4.320 0.009 0.000 0.216 117 A C 2.065 179.654 177.584 0.008 0.000 1.181 117 A CA 2.048 54.097 52.037 0.019 0.000 0.620 117 A CB -0.497 18.511 19.000 0.015 0.000 0.819 117 A HN 0.467 nan 8.150 nan 0.000 0.442 118 K N 0.059 120.461 120.400 0.003 0.000 2.034 118 K HA -0.152 4.174 4.320 0.009 0.000 0.214 118 K C 1.942 178.519 176.600 -0.040 0.000 1.051 118 K CA 2.378 58.654 56.287 -0.018 0.000 0.931 118 K CB -0.527 31.966 32.500 -0.011 0.000 0.715 118 K HN 0.504 nan 8.250 nan 0.000 0.446 119 M N 0.109 119.704 119.600 -0.009 0.000 2.159 119 M HA -0.197 4.289 4.480 0.009 0.000 0.263 119 M C 2.185 178.510 176.300 0.041 0.000 1.063 119 M CA 1.458 56.760 55.300 0.004 0.000 1.110 119 M CB -0.260 32.369 32.600 0.050 0.000 1.374 119 M HN 0.187 nan 8.290 nan 0.000 0.411 120 Q N 0.198 120.031 119.800 0.055 0.000 2.016 120 Q HA -0.187 4.158 4.340 0.009 0.000 0.200 120 Q C 1.609 177.610 176.000 0.002 0.000 0.978 120 Q CA 1.812 57.675 55.803 0.100 0.000 0.833 120 Q CB -0.532 28.262 28.738 0.093 0.000 0.895 120 Q HN 0.524 nan 8.270 nan 0.000 0.427 121 D N 0.466 120.846 120.400 -0.034 0.000 2.097 121 D HA -0.145 4.500 4.640 0.009 0.000 0.197 121 D C 2.140 178.381 176.300 -0.098 0.000 0.984 121 D CA 1.174 55.128 54.000 -0.077 0.000 0.826 121 D CB -0.105 40.666 40.800 -0.047 0.000 0.973 121 D HN 0.248 nan 8.370 nan 0.000 0.460 122 L N -1.141 120.021 121.223 -0.102 0.000 2.141 122 L HA 0.017 4.362 4.340 0.009 0.000 0.209 122 L C 2.124 178.961 176.870 -0.055 0.000 1.094 122 L CA 1.152 55.908 54.840 -0.139 0.000 0.763 122 L CB -0.479 41.348 42.059 -0.387 0.000 0.908 122 L HN 0.058 nan 8.230 nan 0.000 0.437 123 L N -0.027 121.200 121.223 0.007 0.000 2.072 123 L HA -0.106 4.239 4.340 0.009 0.000 0.205 123 L C 2.876 179.693 176.870 -0.088 0.000 1.079 123 L CA 1.349 56.294 54.840 0.174 0.000 0.752 123 L CB -0.500 41.794 42.059 0.392 0.000 0.906 123 L HN 0.364 nan 8.230 nan 0.000 0.436 124 K N 0.821 120.964 120.400 -0.428 0.000 2.032 124 K HA -0.244 4.081 4.320 0.009 0.000 0.209 124 K C 2.120 178.489 176.600 -0.385 0.000 1.048 124 K CA 1.653 57.483 56.287 -0.761 0.000 0.927 124 K CB 0.056 32.121 32.500 -0.726 0.000 0.712 124 K HN 0.146 nan 8.250 nan 0.000 0.441 125 K N -0.026 120.247 120.400 -0.211 0.000 2.063 125 K HA -0.137 4.188 4.320 0.009 0.000 0.208 125 K C 2.061 178.625 176.600 -0.060 0.000 1.048 125 K CA 1.441 57.663 56.287 -0.108 0.000 0.928 125 K CB -0.183 32.287 32.500 -0.051 0.000 0.713 125 K HN 0.240 nan 8.250 nan 0.000 0.442 126 A N 0.980 123.799 122.820 -0.002 0.000 1.972 126 A HA -0.162 4.163 4.320 0.009 0.000 0.219 126 A C 2.080 179.706 177.584 0.070 0.000 1.169 126 A CA 2.017 54.134 52.037 0.133 0.000 0.635 126 A CB -0.551 18.640 19.000 0.317 0.000 0.810 126 A HN 0.404 nan 8.150 nan 0.000 0.446 127 S N -0.575 114.938 115.700 -0.312 0.000 2.496 127 S HA -0.013 4.462 4.470 0.009 0.000 0.224 127 S C 1.252 175.733 174.600 -0.198 0.000 0.996 127 S CA 0.961 58.835 58.200 -0.543 0.000 0.927 127 S CB -0.213 62.329 63.200 -1.097 0.000 0.774 127 S HN 0.657 nan 8.310 nan 0.000 0.524 128 E N 0.962 121.080 120.200 -0.138 0.000 2.489 128 E HA 0.163 4.518 4.350 0.009 0.000 0.193 128 E C 0.330 176.916 176.600 -0.023 0.000 1.057 128 E CA -0.059 56.296 56.400 -0.075 0.000 0.866 128 E CB 0.219 29.866 29.700 -0.089 0.000 0.916 128 E HN 0.687 nan 8.360 nan 0.000 0.500 129 E N 1.113 121.315 120.200 0.003 0.000 2.397 129 E HA 0.018 4.374 4.350 0.009 0.000 0.254 129 E C -0.210 176.354 176.600 -0.060 0.000 1.231 129 E CA -0.192 56.171 56.400 -0.063 0.000 0.954 129 E CB 0.493 30.091 29.700 -0.169 0.000 1.024 129 E HN -0.075 nan 8.360 nan 0.000 0.481 130 D N 0.320 120.644 120.400 -0.128 0.000 2.317 130 D HA 0.057 4.702 4.640 0.009 0.000 0.234 130 D C -0.308 175.908 176.300 -0.141 0.000 1.112 130 D CA -0.066 53.899 54.000 -0.059 0.000 0.840 130 D CB 0.395 41.179 40.800 -0.027 0.000 1.078 130 D HN 0.487 nan 8.370 nan 0.000 0.486 131 H N 2.527 121.606 119.070 0.015 0.000 2.542 131 H HA 0.070 4.632 4.556 0.009 0.000 0.283 131 H C 1.107 176.435 175.328 -0.001 0.000 1.059 131 H CA 0.017 56.072 56.048 0.012 0.000 1.162 131 H CB 0.641 30.402 29.762 -0.000 0.000 1.539 131 H HN 0.387 nan 8.280 nan 0.000 0.543 132 T N 1.339 115.964 114.554 0.118 0.000 2.760 132 T HA -0.155 4.200 4.350 0.009 0.000 0.269 132 T C 1.531 176.350 174.700 0.199 0.000 1.047 132 T CA 1.272 63.452 62.100 0.134 0.000 1.139 132 T CB -0.045 68.894 68.868 0.119 0.000 0.855 132 T HN 0.534 nan 8.240 nan 0.000 0.471 133 N N 0.881 119.681 118.700 0.166 0.000 2.235 133 N HA 0.351 5.097 4.740 0.009 0.000 0.209 133 N C -0.110 175.521 175.510 0.201 0.000 1.122 133 N CA -0.048 53.157 53.050 0.258 0.000 0.845 133 N CB 0.575 39.163 38.487 0.168 0.000 1.004 133 N HN 0.331 nan 8.380 nan 0.000 0.499 134 A N 0.180 123.005 122.820 0.008 0.000 2.305 134 A HA 0.702 5.027 4.320 0.009 0.000 0.322 134 A C 1.061 178.350 177.584 -0.491 0.000 1.187 134 A CA -0.507 51.486 52.037 -0.074 0.000 0.825 134 A CB 1.078 20.128 19.000 0.082 0.000 1.164 134 A HN 0.152 nan 8.150 nan 0.000 0.498 135 A N 1.020 123.620 122.820 -0.367 0.000 2.066 135 A HA 0.320 4.645 4.320 0.009 0.000 0.218 135 A C 1.100 178.507 177.584 -0.295 0.000 1.157 135 A CA 1.493 53.249 52.037 -0.469 0.000 0.670 135 A CB -1.089 17.903 19.000 -0.012 0.000 0.804 135 A HN 2.189 nan 8.150 nan 0.000 0.453 136 C N -5.389 113.832 119.300 -0.133 0.000 3.211 136 C HA 0.738 5.204 4.460 0.009 0.000 0.350 136 C C -1.199 173.885 174.990 0.157 0.000 1.413 136 C CA -1.312 57.682 59.018 -0.040 0.000 1.203 136 C CB 0.407 28.151 27.740 0.007 0.000 1.506 136 C HN 0.743 nan 8.230 nan 0.000 0.448 137 F N 1.089 121.002 119.950 -0.062 0.000 2.599 137 F HA 0.872 5.404 4.527 0.009 0.000 0.311 137 F C -0.419 175.261 175.800 -0.199 0.000 1.076 137 F CA 0.254 58.201 58.000 -0.088 0.000 0.937 137 F CB 1.861 40.682 39.000 -0.298 0.000 1.282 137 F HN 1.414 nan 8.300 nan 0.000 0.460 138 A N 3.104 125.124 122.820 -1.333 0.000 2.486 138 A HA 0.709 5.034 4.320 0.009 0.000 0.300 138 A C -1.842 174.869 177.584 -1.455 0.000 1.048 138 A CA -0.594 50.748 52.037 -1.159 0.000 0.696 138 A CB 1.084 19.610 19.000 -0.789 0.000 1.278 138 A HN 1.202 nan 8.150 nan 0.000 0.405 139 C N 2.980 121.628 119.300 -1.085 0.000 2.547 139 C HA 0.840 5.306 4.460 0.009 0.000 0.313 139 C C -1.219 173.613 174.990 -0.264 0.000 1.191 139 C CA -0.554 58.073 59.018 -0.651 0.000 1.474 139 C CB -0.260 27.210 27.740 -0.450 0.000 2.081 139 C HN 0.712 nan 8.230 nan 0.000 0.476 140 I N 6.225 126.679 120.570 -0.194 0.000 2.418 140 I HA 0.450 4.626 4.170 0.009 0.000 0.287 140 I C -0.691 175.438 176.117 0.020 0.000 1.008 140 I CA -0.374 60.885 61.300 -0.068 0.000 1.104 140 I CB 1.547 39.380 38.000 -0.279 0.000 1.264 140 I HN 0.479 nan 8.210 nan 0.000 0.438 141 L N 7.159 128.446 121.223 0.107 0.000 2.322 141 L HA 0.622 4.967 4.340 0.009 0.000 0.281 141 L C -0.851 176.087 176.870 0.114 0.000 1.014 141 L CA -0.653 54.255 54.840 0.114 0.000 0.815 141 L CB 1.455 43.599 42.059 0.141 0.000 1.247 141 L HN 0.411 nan 8.230 nan 0.000 0.421 142 L N 2.975 124.258 121.223 0.100 0.000 2.377 142 L HA 0.697 5.042 4.340 0.009 0.000 0.270 142 L C -0.230 176.705 176.870 0.109 0.000 0.991 142 L CA -0.008 54.887 54.840 0.092 0.000 0.851 142 L CB 1.612 43.710 42.059 0.065 0.000 1.218 142 L HN 0.676 nan 8.230 nan 0.000 0.420 143 S N -0.040 115.724 115.700 0.107 0.000 2.683 143 S HA 0.470 4.945 4.470 0.009 0.000 0.269 143 S C -1.265 173.344 174.600 0.015 0.000 1.165 143 S CA -0.697 57.603 58.200 0.166 0.000 0.840 143 S CB 1.195 64.575 63.200 0.300 0.000 1.169 143 S HN 0.579 nan 8.310 nan 0.000 0.490 144 H N 0.099 119.168 119.070 -0.001 0.000 2.607 144 H HA 0.606 5.166 4.556 0.008 0.000 0.367 144 H C 0.600 176.051 175.328 0.206 0.000 1.181 144 H CA 0.793 56.745 56.048 -0.159 0.000 1.402 144 H CB 1.012 30.291 29.762 -0.806 0.000 1.474 144 H HN 0.844 nan 8.280 nan 0.000 0.596 145 G N 0.331 109.346 108.800 0.358 0.000 2.645 145 G HA2 0.489 4.454 3.960 0.009 0.000 0.292 145 G HA3 0.489 4.454 3.960 0.009 0.000 0.292 145 G C -1.262 173.759 174.900 0.202 0.000 1.415 145 G CA -0.610 44.672 45.100 0.304 0.000 0.785 145 G HN 0.529 nan 8.290 nan 0.000 0.483 146 E N -0.903 119.341 120.200 0.075 0.000 2.437 146 E HA 0.221 4.576 4.350 0.009 0.000 0.280 146 E C -1.139 175.430 176.600 -0.052 0.000 1.044 146 E CA -0.835 55.565 56.400 -0.000 0.000 0.826 146 E CB 2.489 32.184 29.700 -0.008 0.000 1.358 146 E HN 0.487 nan 8.360 nan 0.000 0.459 147 E N 0.884 121.031 120.200 -0.087 0.000 2.585 147 E HA -0.078 4.277 4.350 0.009 0.000 0.252 147 E C -0.619 175.918 176.600 -0.106 0.000 0.981 147 E CA 0.821 57.156 56.400 -0.109 0.000 0.943 147 E CB -0.163 29.464 29.700 -0.121 0.000 0.923 147 E HN 0.539 nan 8.360 nan 0.000 0.486 148 N N 0.603 119.235 118.700 -0.113 0.000 2.878 148 N HA -0.192 4.553 4.740 0.009 0.000 0.247 148 N C -1.343 174.119 175.510 -0.080 0.000 1.021 148 N CA 0.507 53.492 53.050 -0.108 0.000 0.873 148 N CB -0.613 37.801 38.487 -0.121 0.000 1.128 148 N HN 0.151 nan 8.380 nan 0.000 0.571 149 V N 0.481 120.359 119.914 -0.059 0.000 2.891 149 V HA 0.657 4.783 4.120 0.009 0.000 0.304 149 V C -1.192 174.880 176.094 -0.036 0.000 1.171 149 V CA -0.895 61.358 62.300 -0.078 0.000 0.943 149 V CB 1.781 33.523 31.823 -0.134 0.000 1.037 149 V HN 0.204 nan 8.190 nan 0.000 0.427 150 I N 2.980 123.542 120.570 -0.014 0.000 2.740 150 I HA 0.585 4.761 4.170 0.009 0.000 0.303 150 I C -0.932 175.215 176.117 0.050 0.000 1.044 150 I CA -0.996 60.355 61.300 0.084 0.000 1.064 150 I CB 1.171 39.250 38.000 0.132 0.000 1.249 150 I HN 0.405 nan 8.210 nan 0.000 0.433 151 Y N 2.325 122.701 120.300 0.127 0.000 2.335 151 Y HA 0.586 5.141 4.550 0.009 0.000 0.331 151 Y C 1.170 177.236 175.900 0.277 0.000 1.094 151 Y CA 0.290 58.502 58.100 0.187 0.000 1.253 151 Y CB 1.119 39.689 38.460 0.184 0.000 1.203 151 Y HN 0.843 nan 8.280 nan 0.000 0.508 152 G N 2.249 111.250 108.800 0.335 0.000 2.553 152 G HA2 0.161 4.126 3.960 0.009 0.000 0.278 152 G HA3 0.161 4.126 3.960 0.009 0.000 0.278 152 G C 0.410 175.546 174.900 0.392 0.000 1.349 152 G CA -0.654 44.614 45.100 0.281 0.000 1.037 152 G HN 0.807 nan 8.290 nan 0.000 0.508 153 K N -1.445 119.055 120.400 0.167 0.000 2.365 153 K HA 0.135 4.460 4.320 0.009 0.000 0.197 153 K C 1.087 177.822 176.600 0.226 0.000 1.042 153 K CA 0.972 57.342 56.287 0.137 0.000 0.987 153 K CB 0.330 32.755 32.500 -0.125 0.000 0.779 153 K HN 0.245 nan 8.250 nan 0.000 0.484 154 D N 0.557 121.064 120.400 0.179 0.000 2.289 154 D HA 0.112 4.757 4.640 0.009 0.000 0.207 154 D C 0.712 177.104 176.300 0.154 0.000 0.966 154 D CA 1.147 55.224 54.000 0.129 0.000 0.868 154 D CB 0.638 41.492 40.800 0.090 0.000 0.943 154 D HN 0.432 nan 8.370 nan 0.000 0.514 155 G N -1.433 107.502 108.800 0.224 0.000 2.373 155 G HA2 0.206 4.171 3.960 0.009 0.000 0.250 155 G HA3 0.206 4.171 3.960 0.009 0.000 0.250 155 G C -1.784 173.122 174.900 0.010 0.000 1.304 155 G CA -0.209 44.970 45.100 0.133 0.000 0.948 155 G HN 0.038 nan 8.290 nan 0.000 0.474 156 V N 0.073 119.904 119.914 -0.139 0.000 2.789 156 V HA 0.857 4.982 4.120 0.009 0.000 0.311 156 V C -0.385 175.621 176.094 -0.146 0.000 1.073 156 V CA 0.307 62.422 62.300 -0.308 0.000 0.921 156 V CB 2.076 33.603 31.823 -0.493 0.000 1.009 156 V HN 1.444 nan 8.190 nan 0.000 0.426 157 T N 6.173 120.659 114.554 -0.114 0.000 2.933 157 T HA 0.627 4.983 4.350 0.009 0.000 0.305 157 T C -3.092 171.571 174.700 -0.061 0.000 1.092 157 T CA -1.878 60.187 62.100 -0.059 0.000 1.008 157 T CB 2.349 71.213 68.868 -0.007 0.000 1.102 157 T HN 0.402 nan 8.240 nan 0.000 0.469 158 P HA 0.328 nan 4.420 nan 0.000 0.271 158 P C 1.007 178.270 177.300 -0.063 0.000 1.220 158 P CA -0.228 62.828 63.100 -0.073 0.000 0.768 158 P CB 0.389 32.040 31.700 -0.081 0.000 0.848 159 I N 2.321 122.852 120.570 -0.064 0.000 2.208 159 I HA -0.296 3.880 4.170 0.009 0.000 0.245 159 I C 2.349 178.386 176.117 -0.132 0.000 1.097 159 I CA 1.570 62.828 61.300 -0.070 0.000 1.363 159 I CB -0.336 37.634 38.000 -0.050 0.000 1.051 159 I HN 0.482 nan 8.210 nan 0.000 0.413 160 K N 0.725 121.027 120.400 -0.163 0.000 2.113 160 K HA -0.245 4.080 4.320 0.009 0.000 0.208 160 K C 1.528 178.025 176.600 -0.171 0.000 1.047 160 K CA 1.946 58.117 56.287 -0.194 0.000 0.928 160 K CB -0.134 32.260 32.500 -0.178 0.000 0.716 160 K HN 0.309 nan 8.250 nan 0.000 0.446 161 D N 0.713 121.029 120.400 -0.141 0.000 2.178 161 D HA -0.115 4.530 4.640 0.009 0.000 0.202 161 D C 1.977 178.146 176.300 -0.218 0.000 0.974 161 D CA 0.678 54.575 54.000 -0.171 0.000 0.841 161 D CB -0.077 40.661 40.800 -0.102 0.000 0.953 161 D HN 0.221 nan 8.370 nan 0.000 0.478 162 L N 0.632 121.818 121.223 -0.062 0.000 2.027 162 L HA -0.127 4.218 4.340 0.009 0.000 0.206 162 L C 2.554 179.533 176.870 0.182 0.000 1.074 162 L CA 1.692 56.597 54.840 0.108 0.000 0.745 162 L CB -0.779 41.364 42.059 0.141 0.000 0.898 162 L HN 0.156 nan 8.230 nan 0.000 0.433 163 T N -3.306 111.257 114.554 0.015 0.000 3.067 163 T HA 0.090 4.445 4.350 0.009 0.000 0.261 163 T C 1.742 176.579 174.700 0.228 0.000 1.110 163 T CA 0.600 62.738 62.100 0.062 0.000 1.113 163 T CB 0.031 68.697 68.868 -0.337 0.000 0.917 163 T HN 0.258 nan 8.240 nan 0.000 0.499 164 A N 1.443 124.235 122.820 -0.047 0.000 2.066 164 A HA -0.038 4.287 4.320 0.009 0.000 0.218 164 A C 2.096 179.701 177.584 0.035 0.000 1.157 164 A CA 0.823 52.828 52.037 -0.053 0.000 0.670 164 A CB -0.907 17.995 19.000 -0.163 0.000 0.804 164 A HN 0.651 nan 8.150 nan 0.000 0.453 165 H N -1.173 117.954 119.070 0.094 0.000 2.492 165 H HA -0.144 4.418 4.556 0.009 0.000 0.296 165 H C 0.617 175.776 175.328 -0.282 0.000 1.095 165 H CA 1.317 57.268 56.048 -0.161 0.000 1.281 165 H CB -0.270 29.266 29.762 -0.377 0.000 1.374 165 H HN 0.641 nan 8.280 nan 0.000 0.545 166 F N 0.364 120.486 119.950 0.287 0.000 2.641 166 F HA 0.222 4.754 4.527 0.009 0.000 0.302 166 F C 1.248 177.221 175.800 0.288 0.000 1.098 166 F CA -0.428 57.688 58.000 0.193 0.000 1.318 166 F CB 0.074 39.143 39.000 0.116 0.000 1.035 166 F HN -0.211 nan 8.300 nan 0.000 0.551 167 R N 0.065 120.848 120.500 0.472 0.000 2.861 167 R HA 0.099 4.444 4.340 0.009 0.000 0.268 167 R C 1.829 178.263 176.300 0.224 0.000 1.027 167 R CA 0.505 56.853 56.100 0.413 0.000 1.163 167 R CB 0.043 30.471 30.300 0.212 0.000 1.060 167 R HN 0.344 nan 8.270 nan 0.000 0.483 168 G N 1.195 110.108 108.800 0.188 0.000 2.442 168 G HA2 -0.289 3.676 3.960 0.009 0.000 0.219 168 G HA3 -0.289 3.676 3.960 0.009 0.000 0.219 168 G C 0.831 175.762 174.900 0.051 0.000 1.141 168 G CA 1.045 46.199 45.100 0.090 0.000 0.763 168 G HN 0.833 nan 8.290 nan 0.000 0.554 169 D N 0.088 120.519 120.400 0.051 0.000 2.363 169 D HA -0.021 4.624 4.640 0.009 0.000 0.226 169 D C 1.867 178.179 176.300 0.020 0.000 1.020 169 D CA 0.279 54.294 54.000 0.026 0.000 0.892 169 D CB -0.196 40.617 40.800 0.020 0.000 0.900 169 D HN 0.448 nan 8.370 nan 0.000 0.531 170 R N -0.928 119.588 120.500 0.025 0.000 2.544 170 R HA 0.184 4.530 4.340 0.009 0.000 0.303 170 R C 0.252 176.529 176.300 -0.038 0.000 0.939 170 R CA -0.110 55.990 56.100 -0.000 0.000 1.102 170 R CB 0.660 30.964 30.300 0.008 0.000 1.440 170 R HN -0.026 nan 8.270 nan 0.000 0.532 171 S N 1.426 117.108 115.700 -0.029 0.000 2.158 171 S HA 0.240 4.716 4.470 0.009 0.000 0.160 171 S C 0.568 175.159 174.600 -0.016 0.000 1.693 171 S CA -0.605 57.560 58.200 -0.058 0.000 1.251 171 S CB 0.355 63.482 63.200 -0.123 0.000 1.153 171 S HN 0.116 nan 8.310 nan 0.000 0.439 172 K N 0.656 121.056 120.400 0.000 0.000 2.211 172 K HA -0.100 4.225 4.320 0.009 0.000 0.204 172 K C 1.942 178.556 176.600 0.023 0.000 1.047 172 K CA 1.788 58.083 56.287 0.013 0.000 0.935 172 K CB -0.369 32.140 32.500 0.015 0.000 0.728 172 K HN 0.739 nan 8.250 nan 0.000 0.452 173 T N -1.254 113.322 114.554 0.037 0.000 3.113 173 T HA 0.065 4.420 4.350 0.009 0.000 0.256 173 T C 1.565 176.280 174.700 0.024 0.000 1.131 173 T CA 0.335 62.473 62.100 0.063 0.000 1.074 173 T CB -0.045 68.892 68.868 0.116 0.000 0.944 173 T HN 0.088 nan 8.240 nan 0.000 0.516 174 L N 0.165 121.361 121.223 -0.045 0.000 2.607 174 L HA 0.434 4.779 4.340 0.009 0.000 0.228 174 L C 0.538 177.368 176.870 -0.068 0.000 1.123 174 L CA -0.554 54.219 54.840 -0.111 0.000 0.890 174 L CB -0.001 41.930 42.059 -0.212 0.000 1.103 174 L HN 0.246 nan 8.230 nan 0.000 0.468 175 L N 1.468 122.681 121.223 -0.016 0.000 2.640 175 L HA -0.133 4.213 4.340 0.009 0.000 0.280 175 L C 1.036 177.939 176.870 0.055 0.000 1.229 175 L CA 1.096 55.947 54.840 0.018 0.000 0.919 175 L CB -0.443 41.630 42.059 0.023 0.000 1.168 175 L HN 0.316 nan 8.230 nan 0.000 0.496 176 E N 0.763 121.021 120.200 0.096 0.000 3.628 176 E HA -0.258 4.098 4.350 0.009 0.000 0.309 176 E C -0.501 176.214 176.600 0.192 0.000 0.839 176 E CA 1.079 57.598 56.400 0.198 0.000 1.123 176 E CB -0.692 29.150 29.700 0.237 0.000 1.568 176 E HN 0.693 nan 8.360 nan 0.000 0.440 177 K N 0.716 121.118 120.400 0.004 0.000 2.259 177 K HA 0.434 4.760 4.320 0.009 0.000 0.249 177 K C -2.635 173.734 176.600 -0.384 0.000 0.942 177 K CA -2.077 54.094 56.287 -0.193 0.000 0.816 177 K CB 1.718 34.090 32.500 -0.213 0.000 1.155 177 K HN -0.168 nan 8.250 nan 0.000 0.428 178 P HA 0.037 nan 4.420 nan 0.000 0.271 178 P C -1.315 175.781 177.300 -0.340 0.000 1.216 178 P CA -0.147 62.616 63.100 -0.562 0.000 0.771 178 P CB 0.510 31.790 31.700 -0.699 0.000 0.864 179 K N 3.625 123.802 120.400 -0.372 0.000 2.507 179 K HA 0.476 4.801 4.320 0.009 0.000 0.253 179 K C -0.399 175.970 176.600 -0.385 0.000 0.969 179 K CA -0.541 55.511 56.287 -0.391 0.000 0.908 179 K CB 1.179 33.306 32.500 -0.622 0.000 1.127 179 K HN 0.402 nan 8.250 nan 0.000 0.437 180 L N 3.194 124.126 121.223 -0.485 0.000 2.317 180 L HA 0.595 4.940 4.340 0.009 0.000 0.281 180 L C -0.720 175.656 176.870 -0.823 0.000 1.024 180 L CA -0.929 53.630 54.840 -0.467 0.000 0.810 180 L CB 0.550 42.476 42.059 -0.222 0.000 1.240 180 L HN 0.399 nan 8.230 nan 0.000 0.427 181 F N 1.975 121.658 119.950 -0.446 0.000 2.536 181 F HA 0.524 5.056 4.527 0.008 0.000 0.322 181 F C -0.536 175.036 175.800 -0.381 0.000 1.144 181 F CA -0.431 57.416 58.000 -0.254 0.000 0.924 181 F CB 1.540 40.512 39.000 -0.046 0.000 1.181 181 F HN 0.118 nan 8.300 nan 0.000 0.438 182 F N 4.194 124.186 119.950 0.069 0.000 2.444 182 F HA 0.648 5.180 4.527 0.008 0.000 0.342 182 F C -0.240 175.632 175.800 0.120 0.000 1.121 182 F CA -0.972 57.115 58.000 0.145 0.000 0.997 182 F CB 1.348 40.421 39.000 0.121 0.000 1.130 182 F HN 0.177 nan 8.300 nan 0.000 0.454 183 I N 2.990 123.680 120.570 0.199 0.000 2.411 183 I HA 0.255 4.430 4.170 0.009 0.000 0.284 183 I C -0.793 175.389 176.117 0.109 0.000 1.012 183 I CA -0.794 60.557 61.300 0.085 0.000 1.119 183 I CB 1.752 39.671 38.000 -0.134 0.000 1.261 183 I HN 0.437 nan 8.210 nan 0.000 0.448 184 Q N 6.527 126.434 119.800 0.179 0.000 2.430 184 Q HA 0.799 5.144 4.340 0.009 0.000 0.245 184 Q C -1.256 174.798 176.000 0.089 0.000 1.021 184 Q CA -0.288 55.604 55.803 0.148 0.000 0.867 184 Q CB 1.288 30.160 28.738 0.224 0.000 1.210 184 Q HN 0.751 nan 8.270 nan 0.000 0.487 185 A N 2.458 125.317 122.820 0.065 0.000 2.604 185 A HA 0.586 4.911 4.320 0.009 0.000 0.295 185 A C -0.808 176.808 177.584 0.055 0.000 1.067 185 A CA -0.796 51.285 52.037 0.074 0.000 0.683 185 A CB 0.722 19.798 19.000 0.125 0.000 1.281 185 A HN 0.723 nan 8.150 nan 0.000 0.407 186 C N 0.374 119.710 119.300 0.060 0.000 2.689 186 C HA 0.418 4.883 4.460 0.009 0.000 0.409 186 C C 1.399 176.409 174.990 0.033 0.000 1.293 186 C CA -0.035 59.015 59.018 0.053 0.000 2.136 186 C CB -0.218 27.590 27.740 0.113 0.000 2.719 186 C HN 0.811 nan 8.230 nan 0.000 0.644 187 R N 1.333 121.823 120.500 -0.018 0.000 2.700 187 R HA 0.456 4.802 4.340 0.009 0.000 0.399 187 R C 0.571 176.801 176.300 -0.117 0.000 1.115 187 R CA 0.406 56.470 56.100 -0.060 0.000 1.058 187 R CB 0.424 30.672 30.300 -0.087 0.000 1.389 187 R HN 1.071 nan 8.270 nan 0.000 0.582 188 G N 0.161 108.858 108.800 -0.172 0.000 2.260 188 G HA2 -0.191 3.774 3.960 0.009 0.000 0.250 188 G HA3 -0.191 3.774 3.960 0.009 0.000 0.250 188 G C 0.082 174.661 174.900 -0.535 0.000 1.340 188 G CA -0.095 44.847 45.100 -0.263 0.000 1.056 188 G HN 0.062 nan 8.290 nan 0.000 0.471 189 T N -1.846 112.326 114.554 -0.636 0.000 3.209 189 T HA 0.475 4.830 4.350 0.009 0.000 0.295 189 T C 0.270 174.495 174.700 -0.793 0.000 0.977 189 T CA 0.554 61.988 62.100 -1.110 0.000 0.922 189 T CB 0.539 69.062 68.868 -0.574 0.000 1.152 189 T HN 0.550 nan 8.240 nan 0.000 0.527 190 E N 1.313 121.142 120.200 -0.618 0.000 2.398 190 E HA 0.445 4.800 4.350 0.009 0.000 0.263 190 E C -0.692 175.776 176.600 -0.219 0.000 1.046 190 E CA -0.125 55.938 56.400 -0.562 0.000 0.908 190 E CB 0.748 29.763 29.700 -1.143 0.000 0.963 190 E HN 0.407 nan 8.360 nan 0.000 0.431 191 L N 2.254 123.493 121.223 0.028 0.000 2.325 191 L HA 0.287 4.632 4.340 0.009 0.000 0.278 191 L C -0.120 177.011 176.870 0.435 0.000 1.023 191 L CA -0.772 54.266 54.840 0.330 0.000 0.811 191 L CB 1.428 43.629 42.059 0.238 0.000 1.249 191 L HN 0.459 nan 8.230 nan 0.000 0.431 192 D N 1.647 122.363 120.400 0.526 0.000 2.317 192 D HA 0.066 4.711 4.640 0.009 0.000 0.234 192 D C 0.140 176.585 176.300 0.242 0.000 1.112 192 D CA -0.144 54.083 54.000 0.378 0.000 0.840 192 D CB 1.396 42.314 40.800 0.196 0.000 1.078 192 D HN 0.482 nan 8.370 nan 0.000 0.486 193 D N 2.733 123.242 120.400 0.181 0.000 2.277 193 D HA 0.095 4.740 4.640 0.009 0.000 0.208 193 D C 1.234 177.584 176.300 0.085 0.000 0.962 193 D CA 0.775 54.847 54.000 0.121 0.000 0.865 193 D CB 0.210 41.070 40.800 0.101 0.000 0.939 193 D HN 0.733 nan 8.370 nan 0.000 0.510 194 G N 0.822 109.671 108.800 0.083 0.000 2.795 194 G HA2 -0.127 3.838 3.960 0.009 0.000 0.664 194 G HA3 -0.127 3.838 3.960 0.009 0.000 0.664 194 G C -0.927 174.000 174.900 0.044 0.000 1.381 194 G CA -0.268 44.866 45.100 0.056 0.000 0.853 194 G HN 0.267 nan 8.290 nan 0.000 0.545 195 I N -1.025 119.564 120.570 0.032 0.000 2.787 195 I HA 0.619 4.794 4.170 0.009 0.000 0.294 195 I C -0.224 175.904 176.117 0.017 0.000 1.365 195 I CA -0.581 60.735 61.300 0.026 0.000 1.029 195 I CB 2.039 40.057 38.000 0.029 0.000 1.313 195 I HN 0.999 nan 8.210 nan 0.000 0.431 212 K N 4.540 124.872 120.400 -0.114 0.000 2.312 212 K HA 0.609 4.934 4.320 0.009 0.000 0.287 212 K C -0.268 175.974 176.600 -0.597 0.000 1.062 212 K CA 0.044 56.169 56.287 -0.270 0.000 0.934 212 K CB 1.091 33.545 32.500 -0.076 0.000 1.027 212 K HN 0.601 nan 8.250 nan 0.000 0.478 213 A N 5.610 127.982 122.820 -0.746 0.000 2.310 213 A HA 0.448 4.773 4.320 0.009 0.000 0.299 213 A C -2.250 175.251 177.584 -0.138 0.000 1.147 213 A CA -1.502 50.176 52.037 -0.600 0.000 0.818 213 A CB 0.111 18.807 19.000 -0.508 0.000 1.096 213 A HN 0.447 nan 8.150 nan 0.000 0.495 214 P HA 0.101 nan 4.420 nan 0.000 0.264 214 P C 1.181 178.527 177.300 0.078 0.000 1.193 214 P CA -0.096 63.041 63.100 0.062 0.000 0.763 214 P CB 0.568 32.334 31.700 0.111 0.000 0.810 215 V N 0.881 120.835 119.914 0.068 0.000 2.720 215 V HA -0.171 3.954 4.120 0.009 0.000 0.256 215 V C 1.196 177.399 176.094 0.182 0.000 1.082 215 V CA 1.595 63.956 62.300 0.100 0.000 1.101 215 V CB -0.894 30.971 31.823 0.069 0.000 0.693 215 V HN 0.400 nan 8.190 nan 0.000 0.479 216 E N 1.124 121.419 120.200 0.159 0.000 2.479 216 E HA 0.389 4.744 4.350 0.009 0.000 0.193 216 E C 1.194 177.986 176.600 0.320 0.000 1.049 216 E CA 0.612 57.122 56.400 0.183 0.000 0.870 216 E CB 0.344 30.075 29.700 0.053 0.000 0.944 216 E HN 0.783 nan 8.360 nan 0.000 0.492 217 A N 1.715 124.705 122.820 0.282 0.000 2.406 217 A HA 0.059 4.385 4.320 0.009 0.000 0.243 217 A C 0.402 178.176 177.584 0.317 0.000 1.082 217 A CA 0.122 52.326 52.037 0.279 0.000 0.786 217 A CB 0.143 19.282 19.000 0.232 0.000 1.029 217 A HN 0.252 nan 8.150 nan 0.000 0.495 218 D N -1.581 118.976 120.400 0.261 0.000 3.041 218 D HA -0.153 4.492 4.640 0.009 0.000 0.220 218 D C -0.639 175.660 176.300 -0.002 0.000 1.157 218 D CA 1.312 55.408 54.000 0.160 0.000 0.876 218 D CB -1.700 39.163 40.800 0.105 0.000 1.107 218 D HN 0.379 nan 8.370 nan 0.000 0.422 219 F N 0.165 120.114 119.950 -0.002 0.000 2.403 219 F HA 0.654 5.186 4.527 0.009 0.000 0.326 219 F C 0.711 176.380 175.800 -0.219 0.000 1.081 219 F CA -0.735 57.169 58.000 -0.160 0.000 1.041 219 F CB 1.253 40.066 39.000 -0.312 0.000 1.234 219 F HN -0.103 nan 8.300 nan 0.000 0.503 220 L N 2.266 123.387 121.223 -0.170 0.000 2.470 220 L HA 0.563 4.908 4.340 0.009 0.000 0.268 220 L C -1.936 174.740 176.870 -0.323 0.000 0.964 220 L CA -0.304 54.437 54.840 -0.165 0.000 0.839 220 L CB 1.204 43.203 42.059 -0.100 0.000 1.276 220 L HN 0.443 nan 8.230 nan 0.000 0.403 221 F N 4.215 124.204 119.950 0.065 0.000 2.449 221 F HA 0.674 5.206 4.527 0.009 0.000 0.342 221 F C 0.447 176.197 175.800 -0.084 0.000 1.127 221 F CA -0.622 57.340 58.000 -0.064 0.000 0.975 221 F CB 2.055 41.017 39.000 -0.064 0.000 1.146 221 F HN 0.509 nan 8.300 nan 0.000 0.444 222 A N 4.397 127.182 122.820 -0.058 0.000 2.412 222 A HA 0.573 4.898 4.320 0.009 0.000 0.334 222 A C -1.303 176.308 177.584 0.044 0.000 1.419 222 A CA -0.410 51.682 52.037 0.092 0.000 0.930 222 A CB -0.479 18.607 19.000 0.143 0.000 1.149 222 A HN 0.672 nan 8.150 nan 0.000 0.515 223 Y N 1.135 121.421 120.300 -0.023 0.000 2.301 223 Y HA 0.222 4.777 4.550 0.008 0.000 0.325 223 Y C 1.906 177.421 175.900 -0.642 0.000 1.203 223 Y CA 0.545 58.522 58.100 -0.204 0.000 1.255 223 Y CB 1.393 39.777 38.460 -0.126 0.000 1.232 223 Y HN 0.768 nan 8.280 nan 0.000 0.501 224 S N -0.786 114.483 115.700 -0.719 0.000 2.474 224 S HA -0.016 4.459 4.470 0.009 0.000 0.235 224 S C 0.675 175.050 174.600 -0.375 0.000 0.997 224 S CA 1.001 58.540 58.200 -1.103 0.000 0.949 224 S CB -0.116 62.746 63.200 -0.563 0.000 0.766 224 S HN 0.707 nan 8.310 nan 0.000 0.517 225 T N 0.420 114.876 114.554 -0.163 0.000 2.762 225 T HA 0.532 4.888 4.350 0.009 0.000 0.301 225 T C -0.997 173.661 174.700 -0.070 0.000 1.299 225 T CA -0.365 61.694 62.100 -0.068 0.000 1.005 225 T CB 1.389 70.249 68.868 -0.014 0.000 1.377 225 T HN 0.385 nan 8.240 nan 0.000 0.504 226 V N 1.063 120.927 119.914 -0.084 0.000 2.904 226 V HA 0.637 4.763 4.120 0.009 0.000 0.305 226 V C -2.506 173.568 176.094 -0.034 0.000 1.067 226 V CA -2.217 60.026 62.300 -0.095 0.000 1.044 226 V CB 0.054 31.788 31.823 -0.148 0.000 1.050 226 V HN 0.711 nan 8.190 nan 0.000 0.475 227 P HA 0.236 nan 4.420 nan 0.000 0.266 227 P C 1.072 178.391 177.300 0.031 0.000 1.193 227 P CA 1.780 64.821 63.100 -0.098 0.000 0.770 227 P CB 0.593 32.213 31.700 -0.133 0.000 0.836 228 G N 0.365 109.133 108.800 -0.054 0.000 2.234 228 G HA2 -0.276 3.689 3.960 0.009 0.000 0.260 228 G HA3 -0.276 3.689 3.960 0.009 0.000 0.260 228 G C -0.177 174.585 174.900 -0.230 0.000 0.987 228 G CA -0.123 44.894 45.100 -0.137 0.000 0.625 228 G HN 0.447 nan 8.290 nan 0.000 0.532 229 Y N -0.352 119.862 120.300 -0.142 0.000 2.354 229 Y HA 0.683 5.237 4.550 0.007 0.000 0.322 229 Y C 0.970 176.781 175.900 -0.148 0.000 1.253 229 Y CA -1.225 56.799 58.100 -0.126 0.000 1.272 229 Y CB 0.478 38.921 38.460 -0.028 0.000 1.255 229 Y HN 0.140 nan 8.280 nan 0.000 0.500 230 Y N 0.229 120.549 120.300 0.033 0.000 2.335 230 Y HA 0.249 4.804 4.550 0.009 0.000 0.348 230 Y C 0.675 176.456 175.900 -0.198 0.000 1.280 230 Y CA 0.003 58.012 58.100 -0.151 0.000 1.504 230 Y CB 0.699 38.974 38.460 -0.309 0.000 1.366 230 Y HN 0.438 nan 8.280 nan 0.000 0.621 231 S N 0.107 115.728 115.700 -0.131 0.000 2.548 231 S HA 0.527 5.003 4.470 0.009 0.000 0.286 231 S C -1.738 172.547 174.600 -0.527 0.000 1.098 231 S CA -0.702 57.359 58.200 -0.232 0.000 0.930 231 S CB 0.455 63.590 63.200 -0.108 0.000 1.070 231 S HN 0.501 nan 8.310 nan 0.000 0.480 232 W N 2.713 123.702 121.300 -0.519 0.000 2.469 232 W HA 0.653 5.320 4.660 0.012 0.000 0.320 232 W C 0.465 176.482 176.519 -0.837 0.000 1.086 232 W CA -0.658 56.141 57.345 -0.910 0.000 1.211 232 W CB 1.037 29.302 29.460 -1.992 0.000 1.298 232 W HN 0.544 nan 8.180 nan 0.000 0.525 233 R N 2.254 122.597 120.500 -0.261 0.000 2.532 233 R HA 0.405 4.750 4.340 0.009 0.000 0.297 233 R C -0.786 175.574 176.300 0.101 0.000 0.984 233 R CA -0.562 55.479 56.100 -0.098 0.000 0.884 233 R CB 1.706 31.961 30.300 -0.075 0.000 1.182 233 R HN 0.397 nan 8.270 nan 0.000 0.442 234 S N 5.396 121.247 115.700 0.252 0.000 2.416 234 S HA 0.259 4.734 4.470 0.009 0.000 0.287 234 S C -1.724 172.982 174.600 0.177 0.000 1.139 234 S CA -1.543 56.832 58.200 0.291 0.000 1.058 234 S CB 1.197 64.641 63.200 0.407 0.000 0.967 234 S HN 0.558 nan 8.310 nan 0.000 0.495 235 P HA -0.052 nan 4.420 nan 0.000 0.217 235 P C 1.313 178.667 177.300 0.090 0.000 1.148 235 P CA 1.352 64.505 63.100 0.089 0.000 0.834 235 P CB -0.035 31.708 31.700 0.072 0.000 0.783 236 G N -1.613 107.250 108.800 0.106 0.000 2.595 236 G HA2 -0.059 3.906 3.960 0.009 0.000 0.213 236 G HA3 -0.059 3.906 3.960 0.009 0.000 0.213 236 G C 1.656 176.618 174.900 0.104 0.000 1.141 236 G CA 0.088 45.244 45.100 0.092 0.000 0.806 236 G HN 0.184 nan 8.290 nan 0.000 0.530 237 R N -0.530 120.056 120.500 0.142 0.000 2.344 237 R HA 0.350 4.695 4.340 0.009 0.000 0.209 237 R C 0.836 177.237 176.300 0.168 0.000 0.886 237 R CA 0.657 56.850 56.100 0.155 0.000 1.040 237 R CB 0.938 31.354 30.300 0.193 0.000 1.114 237 R HN 0.392 nan 8.270 nan 0.000 0.547 238 G N 0.786 109.690 108.800 0.172 0.000 2.497 238 G HA2 -0.218 3.747 3.960 0.009 0.000 0.686 238 G HA3 -0.218 3.747 3.960 0.009 0.000 0.686 238 G C -0.473 174.545 174.900 0.198 0.000 1.288 238 G CA -0.425 44.768 45.100 0.155 0.000 0.899 238 G HN 0.170 nan 8.290 nan 0.000 0.608 239 S N -0.285 115.498 115.700 0.138 0.000 2.573 239 S HA 0.272 4.747 4.470 0.009 0.000 0.277 239 S C 1.196 175.926 174.600 0.216 0.000 1.346 239 S CA 0.905 59.177 58.200 0.120 0.000 1.034 239 S CB 0.537 63.790 63.200 0.088 0.000 0.879 239 S HN 0.875 nan 8.310 nan 0.000 0.528 240 W N 1.435 122.688 121.300 -0.078 0.000 2.409 240 W HA 0.053 4.717 4.660 0.005 0.000 0.299 240 W C 2.057 178.433 176.519 -0.237 0.000 1.203 240 W CA -0.400 56.647 57.345 -0.498 0.000 1.298 240 W CB -1.721 27.117 29.460 -1.037 0.000 1.127 240 W HN 0.875 nan 8.180 nan 0.000 0.528 241 F N 1.121 121.101 119.950 0.049 0.000 2.065 241 F HA -0.258 4.274 4.527 0.008 0.000 0.298 241 F C 2.186 178.042 175.800 0.094 0.000 1.112 241 F CA 1.903 59.951 58.000 0.080 0.000 1.212 241 F CB -0.953 38.105 39.000 0.096 0.000 0.975 241 F HN -0.310 nan 8.300 nan 0.000 0.476 242 V N 0.403 120.346 119.914 0.049 0.000 2.307 242 V HA -0.312 3.813 4.120 0.009 0.000 0.245 242 V C 2.388 178.454 176.094 -0.046 0.000 1.045 242 V CA 2.151 64.399 62.300 -0.087 0.000 1.024 242 V CB -0.831 31.008 31.823 0.026 0.000 0.651 242 V HN 0.388 nan 8.190 nan 0.000 0.449 243 Q N -0.087 119.752 119.800 0.066 0.000 2.014 243 Q HA -0.275 4.071 4.340 0.009 0.000 0.207 243 Q C 2.460 178.510 176.000 0.083 0.000 0.993 243 Q CA 2.135 58.006 55.803 0.113 0.000 0.850 243 Q CB -0.525 28.369 28.738 0.260 0.000 0.916 243 Q HN 0.665 nan 8.270 nan 0.000 0.417 244 A N 0.954 123.844 122.820 0.116 0.000 1.873 244 A HA -0.229 4.097 4.320 0.009 0.000 0.218 244 A C 2.091 179.661 177.584 -0.022 0.000 1.193 244 A CA 1.637 53.733 52.037 0.098 0.000 0.629 244 A CB -0.884 18.221 19.000 0.176 0.000 0.826 244 A HN 0.376 nan 8.150 nan 0.000 0.447 245 L N -0.208 120.920 121.223 -0.158 0.000 2.013 245 L HA -0.210 4.135 4.340 0.009 0.000 0.212 245 L C 2.526 179.320 176.870 -0.126 0.000 1.073 245 L CA 2.392 57.106 54.840 -0.210 0.000 0.753 245 L CB -0.989 40.809 42.059 -0.434 0.000 0.890 245 L HN 0.486 nan 8.230 nan 0.000 0.432 246 C N -1.498 117.737 119.300 -0.108 0.000 2.453 246 C HA -0.127 4.338 4.460 0.009 0.000 0.277 246 C C 3.168 178.116 174.990 -0.069 0.000 1.262 246 C CA 1.086 60.050 59.018 -0.090 0.000 1.718 246 C CB -0.831 26.870 27.740 -0.065 0.000 2.031 246 C HN 0.776 nan 8.230 nan 0.000 0.480 247 S N 1.004 116.679 115.700 -0.042 0.000 2.369 247 S HA -0.179 4.296 4.470 0.009 0.000 0.225 247 S C 1.711 176.300 174.600 -0.019 0.000 1.043 247 S CA 2.113 60.294 58.200 -0.032 0.000 1.074 247 S CB -0.339 62.848 63.200 -0.022 0.000 0.962 247 S HN 0.467 nan 8.310 nan 0.000 0.433 248 I N 1.291 121.864 120.570 0.004 0.000 2.286 248 I HA -0.105 4.071 4.170 0.009 0.000 0.248 248 I C 2.390 178.534 176.117 0.046 0.000 1.115 248 I CA 1.075 62.409 61.300 0.057 0.000 1.392 248 I CB -1.358 36.681 38.000 0.065 0.000 1.065 248 I HN 0.365 nan 8.210 nan 0.000 0.418 249 L N 0.506 121.713 121.223 -0.027 0.000 2.093 249 L HA -0.166 4.180 4.340 0.009 0.000 0.208 249 L C 2.555 179.374 176.870 -0.084 0.000 1.085 249 L CA 1.157 55.955 54.840 -0.069 0.000 0.755 249 L CB -0.355 41.585 42.059 -0.199 0.000 0.904 249 L HN 0.269 nan 8.230 nan 0.000 0.435 250 E N 0.210 120.355 120.200 -0.092 0.000 2.085 250 E HA -0.264 4.091 4.350 0.009 0.000 0.194 250 E C 1.863 178.396 176.600 -0.111 0.000 0.994 250 E CA 1.757 58.097 56.400 -0.100 0.000 0.801 250 E CB 0.016 29.662 29.700 -0.090 0.000 0.743 250 E HN 0.616 nan 8.360 nan 0.000 0.453 251 E N -0.819 119.309 120.200 -0.120 0.000 2.318 251 E HA -0.006 4.349 4.350 0.009 0.000 0.193 251 E C 1.081 177.390 176.600 -0.484 0.000 0.998 251 E CA 0.706 56.932 56.400 -0.289 0.000 0.859 251 E CB 0.299 29.820 29.700 -0.297 0.000 0.812 251 E HN 0.297 nan 8.360 nan 0.000 0.492 252 H N -1.265 117.803 119.070 -0.005 0.000 3.367 252 H HA 0.216 4.777 4.556 0.008 0.000 0.257 252 H C 1.642 176.994 175.328 0.040 0.000 1.201 252 H CA 0.418 56.479 56.048 0.022 0.000 1.102 252 H CB 0.886 30.664 29.762 0.028 0.000 1.656 252 H HN 0.233 nan 8.280 nan 0.000 0.662 253 G N 1.369 110.226 108.800 0.095 0.000 2.503 253 G HA2 -0.290 3.676 3.960 0.009 0.000 0.221 253 G HA3 -0.290 3.676 3.960 0.009 0.000 0.221 253 G C 1.659 176.670 174.900 0.186 0.000 1.131 253 G CA 0.897 46.056 45.100 0.099 0.000 0.756 253 G HN 0.173 nan 8.290 nan 0.000 0.572 254 K N -0.139 120.335 120.400 0.123 0.000 2.358 254 K HA 0.188 4.513 4.320 0.009 0.000 0.197 254 K C 0.979 177.667 176.600 0.147 0.000 1.025 254 K CA 0.851 57.215 56.287 0.128 0.000 1.104 254 K CB 0.596 33.139 32.500 0.072 0.000 0.855 254 K HN 0.534 nan 8.250 nan 0.000 0.531 255 D N -1.892 118.618 120.400 0.184 0.000 2.510 255 D HA 0.073 4.718 4.640 0.009 0.000 0.234 255 D C -0.050 176.417 176.300 0.278 0.000 1.178 255 D CA -0.242 53.894 54.000 0.226 0.000 0.816 255 D CB 0.343 41.270 40.800 0.212 0.000 1.143 255 D HN -0.087 nan 8.370 nan 0.000 0.526 256 L N 0.956 122.305 121.223 0.209 0.000 2.334 256 L HA 0.414 4.759 4.340 0.009 0.000 0.272 256 L C 0.476 177.239 176.870 -0.179 0.000 1.020 256 L CA -1.101 53.795 54.840 0.093 0.000 0.812 256 L CB 1.760 43.829 42.059 0.017 0.000 1.264 256 L HN 0.089 nan 8.230 nan 0.000 0.439 257 E N 1.154 121.089 120.200 -0.441 0.000 2.390 257 E HA -0.023 4.332 4.350 0.009 0.000 0.261 257 E C 0.708 177.075 176.600 -0.389 0.000 1.076 257 E CA -0.067 55.825 56.400 -0.847 0.000 0.905 257 E CB 1.353 30.635 29.700 -0.698 0.000 0.984 257 E HN 0.517 nan 8.360 nan 0.000 0.427 258 I N 3.816 124.157 120.570 -0.381 0.000 2.194 258 I HA -0.315 3.860 4.170 0.009 0.000 0.246 258 I C 1.905 177.996 176.117 -0.044 0.000 1.093 258 I CA 1.475 62.677 61.300 -0.164 0.000 1.355 258 I CB -0.015 37.894 38.000 -0.152 0.000 1.046 258 I HN 0.532 nan 8.210 nan 0.000 0.413 259 M N -0.362 119.200 119.600 -0.064 0.000 2.159 259 M HA -0.197 4.289 4.480 0.009 0.000 0.263 259 M C 2.204 178.502 176.300 -0.004 0.000 1.063 259 M CA 1.609 56.904 55.300 -0.009 0.000 1.110 259 M CB -1.393 31.201 32.600 -0.011 0.000 1.374 259 M HN 0.406 nan 8.290 nan 0.000 0.411 260 Q N -0.133 119.641 119.800 -0.044 0.000 2.084 260 Q HA -0.100 4.246 4.340 0.009 0.000 0.202 260 Q C 2.158 178.150 176.000 -0.014 0.000 0.978 260 Q CA 1.216 56.998 55.803 -0.035 0.000 0.844 260 Q CB -0.224 28.477 28.738 -0.062 0.000 0.898 260 Q HN 0.470 nan 8.270 nan 0.000 0.426 261 I N 0.684 121.254 120.570 -0.001 0.000 2.179 261 I HA -0.298 3.877 4.170 0.009 0.000 0.242 261 I C 2.140 178.306 176.117 0.082 0.000 1.088 261 I CA 1.246 62.573 61.300 0.045 0.000 1.357 261 I CB -0.183 37.869 38.000 0.087 0.000 1.051 261 I HN 0.168 nan 8.210 nan 0.000 0.409 262 L N -0.463 120.825 121.223 0.109 0.000 2.217 262 L HA -0.127 4.218 4.340 0.009 0.000 0.211 262 L C 2.539 179.492 176.870 0.138 0.000 1.107 262 L CA 1.029 55.965 54.840 0.161 0.000 0.783 262 L CB -0.782 41.392 42.059 0.192 0.000 0.919 262 L HN 0.225 nan 8.230 nan 0.000 0.442 263 T N -0.388 114.220 114.554 0.090 0.000 2.746 263 T HA -0.174 4.181 4.350 0.009 0.000 0.267 263 T C 2.036 176.783 174.700 0.077 0.000 1.039 263 T CA 1.279 63.425 62.100 0.077 0.000 1.142 263 T CB -0.125 68.770 68.868 0.045 0.000 0.866 263 T HN 0.290 nan 8.240 nan 0.000 0.444 264 R N 0.347 120.881 120.500 0.057 0.000 2.120 264 R HA -0.017 4.329 4.340 0.009 0.000 0.234 264 R C 2.420 178.774 176.300 0.089 0.000 1.123 264 R CA 0.842 56.972 56.100 0.051 0.000 0.975 264 R CB -0.500 29.807 30.300 0.012 0.000 0.866 264 R HN 0.265 nan 8.270 nan 0.000 0.446 265 V N 1.536 121.519 119.914 0.115 0.000 2.453 265 V HA -0.207 3.918 4.120 0.009 0.000 0.247 265 V C 1.703 177.924 176.094 0.211 0.000 1.048 265 V CA 1.511 63.902 62.300 0.152 0.000 1.049 265 V CB -0.522 31.394 31.823 0.154 0.000 0.672 265 V HN 0.300 nan 8.190 nan 0.000 0.457 266 N N 0.611 119.431 118.700 0.199 0.000 2.036 266 N HA -0.214 4.531 4.740 0.009 0.000 0.195 266 N C 1.711 177.319 175.510 0.164 0.000 1.037 266 N CA 1.946 55.108 53.050 0.187 0.000 0.855 266 N CB -0.572 38.001 38.487 0.144 0.000 1.033 266 N HN 0.475 nan 8.380 nan 0.000 0.423 267 D N 0.408 120.885 120.400 0.128 0.000 2.149 267 D HA -0.090 4.556 4.640 0.009 0.000 0.198 267 D C 1.981 178.365 176.300 0.140 0.000 0.990 267 D CA 0.795 54.861 54.000 0.110 0.000 0.839 267 D CB 0.052 40.898 40.800 0.076 0.000 0.948 267 D HN 0.141 nan 8.370 nan 0.000 0.460 268 R N -0.218 120.381 120.500 0.165 0.000 2.062 268 R HA -0.044 4.301 4.340 0.009 0.000 0.229 268 R C 2.293 178.819 176.300 0.377 0.000 1.128 268 R CA 0.767 56.991 56.100 0.207 0.000 0.960 268 R CB -0.294 30.109 30.300 0.172 0.000 0.855 268 R HN 0.126 nan 8.270 nan 0.000 0.432 269 V N 0.940 121.086 119.914 0.386 0.000 2.407 269 V HA -0.224 3.901 4.120 0.009 0.000 0.248 269 V C 2.447 178.784 176.094 0.406 0.000 1.055 269 V CA 1.894 64.459 62.300 0.442 0.000 1.049 269 V CB -0.619 31.406 31.823 0.337 0.000 0.662 269 V HN 0.417 nan 8.190 nan 0.000 0.455 270 A N 0.100 123.082 122.820 0.270 0.000 1.855 270 A HA -0.180 4.146 4.320 0.009 0.000 0.215 270 A C 2.356 180.025 177.584 0.143 0.000 1.191 270 A CA 1.636 53.786 52.037 0.188 0.000 0.613 270 A CB -0.444 18.636 19.000 0.133 0.000 0.829 270 A HN 0.487 nan 8.150 nan 0.000 0.442 271 R N -2.229 118.349 120.500 0.131 0.000 2.193 271 R HA -0.037 4.308 4.340 0.009 0.000 0.213 271 R C 1.718 178.026 176.300 0.013 0.000 1.055 271 R CA 1.366 57.505 56.100 0.065 0.000 0.995 271 R CB -0.180 30.154 30.300 0.057 0.000 0.893 271 R HN 0.801 nan 8.270 nan 0.000 0.459 272 H N -1.267 117.745 119.070 -0.097 0.000 2.827 272 H HA 0.252 4.815 4.556 0.012 0.000 0.269 272 H C -0.753 174.118 175.328 -0.762 0.000 1.031 272 H CA -0.111 55.678 56.048 -0.432 0.000 1.202 272 H CB 0.527 29.939 29.762 -0.584 0.000 1.511 272 H HN -0.135 nan 8.280 nan 0.000 0.517 273 F N 0.357 120.051 119.950 -0.427 0.000 2.563 273 F HA 0.457 4.988 4.527 0.007 0.000 0.316 273 F C -0.479 174.870 175.800 -0.752 0.000 1.076 273 F CA -0.957 56.500 58.000 -0.905 0.000 0.921 273 F CB 2.125 40.060 39.000 -1.776 0.000 1.209 273 F HN -0.041 nan 8.300 nan 0.000 0.462 274 E N 0.858 120.723 120.200 -0.559 0.000 2.311 274 E HA 0.322 4.678 4.350 0.009 0.000 0.281 274 E C -1.267 175.199 176.600 -0.222 0.000 0.905 274 E CA -0.610 55.611 56.400 -0.298 0.000 0.778 274 E CB 1.768 31.326 29.700 -0.237 0.000 1.240 274 E HN 0.667 nan 8.360 nan 0.000 0.410 275 S N 3.640 119.216 115.700 -0.207 0.000 2.549 275 S HA 0.123 4.598 4.470 0.009 0.000 0.286 275 S C -0.143 174.320 174.600 -0.228 0.000 1.314 275 S CA -0.359 57.629 58.200 -0.355 0.000 1.062 275 S CB 0.835 63.349 63.200 -1.142 0.000 0.865 275 S HN 0.455 nan 8.310 nan 0.000 0.498 276 Q N 1.687 121.465 119.800 -0.037 0.000 2.331 276 Q HA 0.639 4.984 4.340 0.009 0.000 0.267 276 Q C -0.858 175.287 176.000 0.241 0.000 1.006 276 Q CA -0.553 55.328 55.803 0.130 0.000 0.818 276 Q CB 1.976 30.785 28.738 0.118 0.000 1.276 276 Q HN 0.759 nan 8.270 nan 0.000 0.450 277 S N 1.222 117.194 115.700 0.454 0.000 2.537 277 S HA 0.199 4.674 4.470 0.009 0.000 0.271 277 S C -0.462 174.235 174.600 0.162 0.000 1.148 277 S CA -0.497 57.883 58.200 0.300 0.000 0.868 277 S CB 1.522 64.936 63.200 0.357 0.000 1.115 277 S HN 0.562 nan 8.310 nan 0.000 0.461 278 D N 1.517 121.979 120.400 0.103 0.000 2.075 278 D HA -0.001 4.644 4.640 0.009 0.000 0.196 278 D C 0.294 176.636 176.300 0.069 0.000 0.985 278 D CA 1.157 55.181 54.000 0.040 0.000 0.834 278 D CB -0.273 40.552 40.800 0.041 0.000 0.987 278 D HN 0.699 nan 8.370 nan 0.000 0.452 279 D N 0.895 121.386 120.400 0.151 0.000 2.502 279 D HA -0.066 4.579 4.640 0.009 0.000 0.249 279 D C -1.653 174.802 176.300 0.258 0.000 1.188 279 D CA -0.941 53.193 54.000 0.223 0.000 0.890 279 D CB 1.265 42.277 40.800 0.353 0.000 1.140 279 D HN 0.082 nan 8.370 nan 0.000 0.505 280 P HA -0.106 nan 4.420 nan 0.000 0.231 280 P C 1.337 178.780 177.300 0.239 0.000 1.168 280 P CA 0.695 63.914 63.100 0.198 0.000 0.779 280 P CB -0.029 31.735 31.700 0.108 0.000 0.844 281 H N -0.750 118.368 119.070 0.080 0.000 2.426 281 H HA -0.100 4.459 4.556 0.006 0.000 0.298 281 H C 0.529 175.790 175.328 -0.111 0.000 1.107 281 H CA 1.048 57.056 56.048 -0.066 0.000 1.298 281 H CB -0.089 29.558 29.762 -0.192 0.000 1.377 281 H HN 0.059 nan 8.280 nan 0.000 0.519 282 F N -0.432 119.592 119.950 0.124 0.000 2.653 282 F HA 0.136 4.666 4.527 0.005 0.000 0.304 282 F C 0.260 176.198 175.800 0.230 0.000 1.092 282 F CA -0.256 57.838 58.000 0.157 0.000 1.279 282 F CB 0.111 39.221 39.000 0.183 0.000 1.044 282 F HN 0.135 nan 8.300 nan 0.000 0.564 283 H N 0.566 119.761 119.070 0.209 0.000 2.502 283 H HA 0.258 4.820 4.556 0.010 0.000 0.327 283 H C 0.593 175.957 175.328 0.060 0.000 1.099 283 H CA -0.290 55.829 56.048 0.118 0.000 1.323 283 H CB 0.476 30.300 29.762 0.103 0.000 1.450 283 H HN 0.266 nan 8.280 nan 0.000 0.502 284 E N 0.770 120.640 120.200 -0.551 0.000 3.070 284 E HA -0.219 4.136 4.350 0.009 0.000 0.285 284 E C -0.347 176.162 176.600 -0.152 0.000 0.972 284 E CA 0.271 56.435 56.400 -0.394 0.000 0.915 284 E CB -0.553 28.933 29.700 -0.356 0.000 1.466 284 E HN 0.443 nan 8.360 nan 0.000 0.432 285 K N 1.100 121.437 120.400 -0.106 0.000 2.180 285 K HA 0.312 4.638 4.320 0.009 0.000 0.251 285 K C 0.677 177.300 176.600 0.038 0.000 1.014 285 K CA 0.098 56.405 56.287 0.033 0.000 0.913 285 K CB 0.555 33.191 32.500 0.227 0.000 1.008 285 K HN -0.055 nan 8.250 nan 0.000 0.490 286 K N 0.912 121.415 120.400 0.173 0.000 2.346 286 K HA 0.404 4.730 4.320 0.009 0.000 0.238 286 K C -0.698 176.115 176.600 0.355 0.000 1.039 286 K CA -0.792 55.634 56.287 0.232 0.000 0.861 286 K CB 1.850 34.436 32.500 0.142 0.000 1.278 286 K HN 0.532 nan 8.250 nan 0.000 0.460 287 Q N 0.680 120.705 119.800 0.375 0.000 2.340 287 Q HA 0.552 4.897 4.340 0.009 0.000 0.276 287 Q C -1.836 174.293 176.000 0.215 0.000 1.048 287 Q CA -0.793 55.213 55.803 0.337 0.000 0.832 287 Q CB 2.117 31.152 28.738 0.495 0.000 1.373 287 Q HN 0.488 nan 8.270 nan 0.000 0.409 288 I N 4.157 124.786 120.570 0.098 0.000 2.534 288 I HA 0.568 4.743 4.170 0.009 0.000 0.288 288 I C -2.783 173.358 176.117 0.040 0.000 1.077 288 I CA -2.257 59.087 61.300 0.074 0.000 1.051 288 I CB 2.122 40.130 38.000 0.012 0.000 1.234 288 I HN 0.505 nan 8.210 nan 0.000 0.425 289 P HA 0.372 nan 4.420 nan 0.000 0.282 289 P C -1.465 175.862 177.300 0.045 0.000 1.287 289 P CA -0.583 62.532 63.100 0.025 0.000 0.792 289 P CB 0.814 32.592 31.700 0.129 0.000 1.163 290 C N 0.875 120.207 119.300 0.052 0.000 2.620 290 C HA 0.486 4.951 4.460 0.009 0.000 0.356 290 C C -1.136 173.955 174.990 0.168 0.000 1.082 290 C CA -0.340 58.723 59.018 0.076 0.000 1.293 290 C CB -0.417 27.327 27.740 0.008 0.000 1.836 290 C HN 0.266 nan 8.230 nan 0.000 0.453 291 V N 6.640 126.649 119.914 0.159 0.000 2.394 291 V HA 0.533 4.659 4.120 0.009 0.000 0.282 291 V C -0.065 176.138 176.094 0.182 0.000 1.031 291 V CA -0.321 62.090 62.300 0.184 0.000 0.881 291 V CB 1.606 33.520 31.823 0.150 0.000 0.982 291 V HN 0.689 nan 8.190 nan 0.000 0.451 292 V N 3.997 124.061 119.914 0.249 0.000 2.378 292 V HA 0.490 4.615 4.120 0.009 0.000 0.288 292 V C 0.135 176.370 176.094 0.235 0.000 1.016 292 V CA -0.245 62.209 62.300 0.256 0.000 0.840 292 V CB 1.612 33.654 31.823 0.366 0.000 0.994 292 V HN 0.850 nan 8.190 nan 0.000 0.431 293 S N 5.121 120.921 115.700 0.166 0.000 2.498 293 S HA 0.618 5.093 4.470 0.009 0.000 0.317 293 S C 0.099 174.788 174.600 0.148 0.000 1.090 293 S CA -0.636 57.646 58.200 0.137 0.000 1.089 293 S CB 1.123 64.383 63.200 0.100 0.000 0.997 293 S HN 0.610 nan 8.310 nan 0.000 0.470 294 M N 5.080 124.783 119.600 0.171 0.000 2.475 294 M HA 0.405 4.890 4.480 0.009 0.000 0.261 294 M C -0.309 176.103 176.300 0.186 0.000 1.177 294 M CA 0.171 55.582 55.300 0.184 0.000 0.979 294 M CB -0.014 32.729 32.600 0.238 0.000 1.482 294 M HN 0.517 nan 8.290 nan 0.000 0.484 295 L N -0.141 121.184 121.223 0.170 0.000 2.436 295 L HA 0.243 4.588 4.340 0.009 0.000 0.265 295 L C 1.275 178.245 176.870 0.167 0.000 1.168 295 L CA -0.055 54.919 54.840 0.224 0.000 0.815 295 L CB 0.660 42.866 42.059 0.245 0.000 1.109 295 L HN 0.355 nan 8.230 nan 0.000 0.462 296 T N -2.873 111.774 114.554 0.154 0.000 3.044 296 T HA 0.268 4.623 4.350 0.009 0.000 0.260 296 T C 0.389 175.007 174.700 -0.135 0.000 1.019 296 T CA -0.251 61.865 62.100 0.027 0.000 0.921 296 T CB 0.308 69.209 68.868 0.055 0.000 1.053 296 T HN 0.332 nan 8.240 nan 0.000 0.533 297 K N 1.146 121.352 120.400 -0.323 0.000 2.533 297 K HA 0.430 4.756 4.320 0.009 0.000 0.272 297 K C -0.873 175.593 176.600 -0.224 0.000 0.985 297 K CA -0.553 55.471 56.287 -0.438 0.000 0.876 297 K CB 2.102 33.991 32.500 -1.019 0.000 1.452 297 K HN 0.241 nan 8.250 nan 0.000 0.439 298 E N 0.907 121.065 120.200 -0.070 0.000 2.398 298 E HA 0.150 4.505 4.350 0.009 0.000 0.263 298 E C -0.474 176.183 176.600 0.094 0.000 1.046 298 E CA -0.454 55.953 56.400 0.013 0.000 0.908 298 E CB 0.541 30.295 29.700 0.089 0.000 0.963 298 E HN 0.106 nan 8.360 nan 0.000 0.431 299 L N 3.666 124.867 121.223 -0.036 0.000 2.372 299 L HA 0.337 4.683 4.340 0.009 0.000 0.273 299 L C -1.862 174.740 176.870 -0.445 0.000 0.989 299 L CA -0.560 54.241 54.840 -0.064 0.000 0.841 299 L CB 0.442 42.429 42.059 -0.121 0.000 1.225 299 L HN 0.398 nan 8.230 nan 0.000 0.414 300 Y N 4.253 124.404 120.300 -0.249 0.000 2.446 300 Y HA 0.382 4.937 4.550 0.009 0.000 0.338 300 Y C 0.402 176.080 175.900 -0.369 0.000 1.055 300 Y CA -0.219 57.644 58.100 -0.395 0.000 1.101 300 Y CB 1.497 39.628 38.460 -0.548 0.000 1.221 300 Y HN 0.538 nan 8.280 nan 0.000 0.460 301 F N -0.654 119.309 119.950 0.021 0.000 2.664 301 F HA 0.089 4.621 4.527 0.008 0.000 0.296 301 F C 1.131 176.919 175.800 -0.019 0.000 1.125 301 F CA 0.319 58.305 58.000 -0.023 0.000 1.444 301 F CB 0.094 39.058 39.000 -0.060 0.000 1.114 301 F HN 0.228 nan 8.300 nan 0.000 0.576 302 S N 0.679 116.466 115.700 0.145 0.000 2.499 302 S HA 0.116 4.591 4.470 0.009 0.000 0.279 302 S C 1.106 175.837 174.600 0.217 0.000 1.219 302 S CA -0.559 57.734 58.200 0.155 0.000 1.062 302 S CB 1.086 64.402 63.200 0.193 0.000 0.978 302 S HN 0.246 nan 8.310 nan 0.000 0.489 303 Q N 2.444 122.354 119.800 0.183 0.000 2.248 303 Q HA -0.157 4.188 4.340 0.009 0.000 0.208 303 Q C 0.700 176.810 176.000 0.183 0.000 0.984 303 Q CA 1.397 57.309 55.803 0.182 0.000 0.875 303 Q CB -0.429 28.370 28.738 0.101 0.000 0.910 303 Q HN 0.948 nan 8.270 nan 0.000 0.433 304 H N 0.000 119.072 119.070 0.004 0.000 2.539 304 H HA 0.000 4.561 4.556 0.009 0.000 0.296 304 H CA 0.000 56.036 56.048 -0.019 0.000 1.023 304 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 304 H HN 0.000 nan 8.280 nan 0.000 0.496