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 3e1d_1_2 DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 K N -1.369 119.011 120.400 -0.034 0.000 2.533 2 K HA 0.697 5.017 4.320 0.000 0.000 0.272 2 K C 0.475 177.007 176.600 -0.115 0.000 0.985 2 K CA -0.019 56.183 56.287 -0.142 0.000 0.876 2 K CB 1.418 33.887 32.500 -0.051 0.000 1.452 2 K HN 0.955 nan 8.250 nan 0.000 0.439 3 L N 1.063 122.076 121.223 -0.350 0.000 5.494 3 L HA -0.442 3.898 4.340 0.000 0.000 0.449 3 L C 1.527 178.318 176.870 -0.131 0.000 0.949 3 L CA 2.625 57.336 54.840 -0.214 0.000 1.082 3 L CB -0.985 41.202 42.059 0.212 0.000 1.354 3 L HN 1.051 nan 8.230 nan 0.000 0.687 4 H N 0.425 119.241 119.070 -0.425 0.000 2.437 4 H HA -0.223 4.334 4.556 0.000 0.000 0.296 4 H C 1.872 177.041 175.328 -0.266 0.000 1.121 4 H CA 2.485 58.159 56.048 -0.623 0.000 1.255 4 H CB -0.131 29.192 29.762 -0.733 0.000 1.366 4 H HN 0.845 nan 8.280 nan 0.000 0.512 5 D N -0.702 119.535 120.400 -0.272 0.000 2.137 5 D HA -0.190 4.451 4.640 0.000 0.000 0.202 5 D C 1.939 178.208 176.300 -0.052 0.000 0.970 5 D CA 1.286 55.152 54.000 -0.224 0.000 0.837 5 D CB -1.189 39.490 40.800 -0.202 0.000 0.981 5 D HN 0.657 nan 8.370 nan 0.000 0.475 6 Y N -0.558 119.771 120.300 0.049 0.000 2.352 6 Y HA -0.133 4.417 4.550 0.000 0.000 0.292 6 Y C 2.540 178.509 175.900 0.114 0.000 1.136 6 Y CA 0.577 58.735 58.100 0.095 0.000 1.227 6 Y CB -0.564 37.991 38.460 0.160 0.000 0.991 6 Y HN -0.019 nan 8.280 nan 0.000 0.545 7 Y N 1.696 122.032 120.300 0.059 0.000 2.092 7 Y HA -0.237 4.314 4.550 0.000 0.000 0.282 7 Y C 2.274 178.122 175.900 -0.086 0.000 1.126 7 Y CA 1.618 59.707 58.100 -0.019 0.000 1.111 7 Y CB -0.226 38.156 38.460 -0.130 0.000 0.987 7 Y HN -0.131 nan 8.280 nan 0.000 0.489 8 K N -0.126 120.163 120.400 -0.185 0.000 2.009 8 K HA -0.200 4.120 4.320 0.000 0.000 0.210 8 K C 1.655 178.144 176.600 -0.185 0.000 1.049 8 K CA 1.834 57.952 56.287 -0.282 0.000 0.929 8 K CB -0.316 32.000 32.500 -0.308 0.000 0.714 8 K HN 0.387 nan 8.250 nan 0.000 0.440 9 D N -0.220 120.119 120.400 -0.101 0.000 2.269 9 D HA -0.087 4.553 4.640 0.000 0.000 0.208 9 D C 1.617 177.905 176.300 -0.021 0.000 0.963 9 D CA 1.016 54.990 54.000 -0.042 0.000 0.864 9 D CB 0.363 41.166 40.800 0.006 0.000 0.936 9 D HN 0.287 nan 8.370 nan 0.000 0.505 10 E N -0.609 119.581 120.200 -0.016 0.000 2.940 10 E HA 0.024 4.375 4.350 0.000 0.000 0.203 10 E C 1.893 178.476 176.600 -0.028 0.000 0.995 10 E CA -0.013 56.386 56.400 -0.002 0.000 1.396 10 E CB 0.354 30.078 29.700 0.041 0.000 1.310 10 E HN -0.119 nan 8.360 nan 0.000 0.613 11 V N 1.479 121.374 119.914 -0.031 0.000 2.270 11 V HA -0.195 3.925 4.120 0.000 0.000 0.245 11 V C 2.540 178.554 176.094 -0.133 0.000 1.043 11 V CA 1.548 63.826 62.300 -0.036 0.000 1.014 11 V CB -0.172 31.691 31.823 0.067 0.000 0.645 11 V HN 0.105 nan 8.190 nan 0.000 0.447 12 V N 0.404 120.108 119.914 -0.349 0.000 2.250 12 V HA -0.308 3.812 4.120 0.000 0.000 0.250 12 V C 2.569 178.570 176.094 -0.155 0.000 1.060 12 V CA 2.132 64.210 62.300 -0.370 0.000 1.030 12 V CB -0.873 30.604 31.823 -0.578 0.000 0.643 12 V HN 0.507 nan 8.190 nan 0.000 0.445 13 K N 0.219 120.546 120.400 -0.121 0.000 2.280 13 K HA -0.175 4.145 4.320 0.000 0.000 0.202 13 K C 1.970 178.557 176.600 -0.021 0.000 1.047 13 K CA 1.301 57.555 56.287 -0.056 0.000 0.942 13 K CB -0.356 32.115 32.500 -0.048 0.000 0.739 13 K HN 0.516 nan 8.250 nan 0.000 0.457 14 K N 0.523 120.914 120.400 -0.014 0.000 2.098 14 K HA 0.049 4.369 4.320 0.000 0.000 0.203 14 K C 1.829 178.449 176.600 0.034 0.000 1.051 14 K CA 0.128 56.420 56.287 0.007 0.000 0.957 14 K CB 0.156 32.659 32.500 0.006 0.000 0.738 14 K HN -0.101 nan 8.250 nan 0.000 0.447 15 L N 1.300 122.558 121.223 0.058 0.000 2.349 15 L HA -0.115 4.225 4.340 0.000 0.000 0.220 15 L C 1.937 178.903 176.870 0.161 0.000 1.130 15 L CA 1.484 56.408 54.840 0.141 0.000 0.791 15 L CB -0.637 41.547 42.059 0.209 0.000 0.918 15 L HN 0.417 nan 8.230 nan 0.000 0.444 16 M N -1.896 117.765 119.600 0.101 0.000 2.686 16 M HA -0.099 4.381 4.480 0.000 0.000 0.246 16 M C 1.357 177.679 176.300 0.036 0.000 1.096 16 M CA 0.882 56.228 55.300 0.076 0.000 1.076 16 M CB -0.196 32.434 32.600 0.050 0.000 1.504 16 M HN 0.180 nan 8.290 nan 0.000 0.524 17 T N -2.053 112.515 114.554 0.024 0.000 3.358 17 T HA 0.037 4.387 4.350 0.000 0.000 0.263 17 T C 0.301 174.998 174.700 -0.005 0.000 0.998 17 T CA -0.316 61.783 62.100 -0.001 0.000 1.130 17 T CB 0.424 69.290 68.868 -0.003 0.000 1.165 17 T HN 0.254 nan 8.240 nan 0.000 0.426 18 E N 1.233 121.445 120.200 0.019 0.000 2.238 18 E HA 0.143 4.493 4.350 0.000 0.000 0.264 18 E C -0.353 176.309 176.600 0.103 0.000 1.136 18 E CA -0.019 56.406 56.400 0.041 0.000 0.929 18 E CB -0.229 29.494 29.700 0.040 0.000 1.010 18 E HN 0.352 nan 8.360 nan 0.000 0.440 19 F N 3.488 123.366 119.950 -0.120 0.000 2.619 19 F HA -0.381 4.147 4.527 0.000 0.000 0.425 19 F C 0.648 176.287 175.800 -0.269 0.000 0.575 19 F CA 1.015 58.887 58.000 -0.213 0.000 1.289 19 F CB -1.075 37.762 39.000 -0.272 0.000 1.859 19 F HN 0.695 nan 8.300 nan 0.000 0.280 20 N N 0.737 119.356 118.700 -0.135 0.000 2.689 20 N HA -0.268 4.472 4.740 0.000 0.000 0.263 20 N C -0.497 174.975 175.510 -0.063 0.000 0.987 20 N CA 1.319 54.306 53.050 -0.105 0.000 0.782 20 N CB -1.085 37.324 38.487 -0.131 0.000 0.903 20 N HN 0.507 nan 8.380 nan 0.000 0.547 21 Y N 0.422 120.763 120.300 0.067 0.000 2.457 21 Y HA 0.010 4.560 4.550 0.000 0.000 0.341 21 Y C 2.059 177.974 175.900 0.026 0.000 1.240 21 Y CA 0.188 58.327 58.100 0.065 0.000 1.437 21 Y CB 0.363 38.876 38.460 0.088 0.000 1.328 21 Y HN 0.262 nan 8.280 nan 0.000 0.588 22 N N 0.063 118.900 118.700 0.228 0.000 2.463 22 N HA -0.076 4.664 4.740 0.000 0.000 0.181 22 N C -0.407 175.153 175.510 0.084 0.000 1.078 22 N CA 0.638 53.756 53.050 0.113 0.000 0.902 22 N CB 0.333 38.870 38.487 0.083 0.000 0.970 22 N HN 0.457 nan 8.380 nan 0.000 0.451 23 S N -0.603 115.148 115.700 0.085 0.000 2.533 23 S HA 0.172 4.642 4.470 0.000 0.000 0.271 23 S C 0.926 175.512 174.600 -0.023 0.000 1.143 23 S CA -0.601 57.613 58.200 0.023 0.000 0.891 23 S CB 1.240 64.444 63.200 0.005 0.000 1.105 23 S HN 0.084 nan 8.310 nan 0.000 0.468 24 V N 3.286 123.180 119.914 -0.032 0.000 3.061 24 V HA -0.107 4.014 4.120 0.000 0.000 0.269 24 V C 1.427 177.477 176.094 -0.074 0.000 1.154 24 V CA 2.434 64.695 62.300 -0.065 0.000 1.168 24 V CB -0.963 30.828 31.823 -0.054 0.000 0.758 24 V HN 0.813 nan 8.190 nan 0.000 0.530 25 M N -0.500 119.055 119.600 -0.075 0.000 2.516 25 M HA 0.230 4.710 4.480 0.000 0.000 0.259 25 M C 1.981 178.207 176.300 -0.123 0.000 1.146 25 M CA 1.322 56.584 55.300 -0.065 0.000 1.122 25 M CB -0.085 32.497 32.600 -0.030 0.000 1.341 25 M HN 0.355 nan 8.290 nan 0.000 0.478 26 Q N -0.583 119.089 119.800 -0.214 0.000 2.331 26 Q HA 0.114 4.454 4.340 0.000 0.000 0.203 26 Q C -0.054 175.465 176.000 -0.802 0.000 0.944 26 Q CA 0.168 55.739 55.803 -0.386 0.000 0.892 26 Q CB 0.266 28.835 28.738 -0.282 0.000 0.983 26 Q HN 0.207 nan 8.270 nan 0.000 0.482 27 V N 4.516 124.002 119.914 -0.714 0.000 2.509 27 V HA 0.011 4.131 4.120 0.000 0.000 0.297 27 V C -1.987 174.013 176.094 -0.156 0.000 1.014 27 V CA -0.836 61.163 62.300 -0.501 0.000 1.127 27 V CB -0.118 31.623 31.823 -0.138 0.000 0.925 27 V HN 0.165 nan 8.190 nan 0.000 0.480 28 P HA 0.365 nan 4.420 nan 0.000 0.282 28 P C -0.489 176.888 177.300 0.129 0.000 1.262 28 P CA -0.607 62.526 63.100 0.055 0.000 0.773 28 P CB 0.987 32.731 31.700 0.074 0.000 0.879 29 R N 1.747 122.308 120.500 0.102 0.000 2.541 29 R HA 0.447 4.787 4.340 0.000 0.000 0.263 29 R C -0.265 176.059 176.300 0.040 0.000 1.112 29 R CA -1.015 55.126 56.100 0.068 0.000 1.170 29 R CB -0.004 30.330 30.300 0.056 0.000 1.167 29 R HN 0.213 nan 8.270 nan 0.000 0.582 30 V N 1.857 121.769 119.914 -0.003 0.000 2.389 30 V HA 0.065 4.185 4.120 0.000 0.000 0.264 30 V C 1.417 177.469 176.094 -0.071 0.000 1.049 30 V CA 0.053 62.316 62.300 -0.063 0.000 0.932 30 V CB 0.930 32.599 31.823 -0.257 0.000 1.011 30 V HN 0.740 nan 8.190 nan 0.000 0.475 31 E N 4.350 124.523 120.200 -0.045 0.000 2.028 31 E HA -0.049 4.301 4.350 0.000 0.000 0.190 31 E C 0.796 177.338 176.600 -0.095 0.000 0.984 31 E CA 1.056 57.436 56.400 -0.034 0.000 0.800 31 E CB 0.349 30.044 29.700 -0.009 0.000 0.758 31 E HN 0.806 nan 8.360 nan 0.000 0.448 32 K N -0.512 119.828 120.400 -0.100 0.000 2.571 32 K HA 0.347 4.667 4.320 0.000 0.000 0.289 32 K C -0.885 175.679 176.600 -0.060 0.000 1.028 32 K CA -0.795 55.429 56.287 -0.105 0.000 0.895 32 K CB 1.027 33.487 32.500 -0.067 0.000 1.534 32 K HN 0.103 nan 8.250 nan 0.000 0.421 33 I N -1.756 118.777 120.570 -0.062 0.000 2.797 33 I HA 0.602 4.772 4.170 0.000 0.000 0.307 33 I C -1.174 174.905 176.117 -0.064 0.000 1.033 33 I CA -0.736 60.543 61.300 -0.035 0.000 1.071 33 I CB 2.538 40.523 38.000 -0.026 0.000 1.255 33 I HN 0.563 nan 8.210 nan 0.000 0.445 34 T N 5.493 120.015 114.554 -0.053 0.000 2.965 34 T HA 0.494 4.844 4.350 0.000 0.000 0.306 34 T C -0.480 174.179 174.700 -0.068 0.000 0.991 34 T CA -0.352 61.710 62.100 -0.063 0.000 1.001 34 T CB 1.183 70.025 68.868 -0.044 0.000 0.984 34 T HN 0.368 nan 8.240 nan 0.000 0.446 35 L N 4.947 126.113 121.223 -0.095 0.000 2.360 35 L HA 0.415 4.755 4.340 0.000 0.000 0.276 35 L C 0.847 177.672 176.870 -0.075 0.000 1.121 35 L CA 0.099 54.879 54.840 -0.101 0.000 0.845 35 L CB 0.255 42.229 42.059 -0.142 0.000 1.143 35 L HN 0.596 nan 8.230 nan 0.000 0.452 36 N N 3.712 122.376 118.700 -0.061 0.000 3.184 36 N HA 0.654 5.395 4.740 0.000 0.000 0.353 36 N C -1.003 174.481 175.510 -0.044 0.000 1.441 36 N CA -0.734 52.288 53.050 -0.046 0.000 0.723 36 N CB 1.454 39.921 38.487 -0.033 0.000 1.547 36 N HN 0.353 nan 8.380 nan 0.000 0.624 37 M N 0.599 120.180 119.600 -0.032 0.000 2.272 37 M HA 0.208 4.689 4.480 0.000 0.000 0.240 37 M C -0.395 175.895 176.300 -0.016 0.000 0.991 37 M CA -0.564 54.721 55.300 -0.026 0.000 1.008 37 M CB 2.119 34.704 32.600 -0.025 0.000 2.221 37 M HN 0.639 nan 8.290 nan 0.000 0.469 38 G N 2.924 111.716 108.800 -0.012 0.000 2.178 38 G HA2 0.202 4.162 3.960 0.000 0.000 0.276 38 G HA3 0.202 4.162 3.960 0.000 0.000 0.276 38 G C 0.265 175.164 174.900 -0.002 0.000 1.038 38 G CA -0.261 44.836 45.100 -0.005 0.000 1.177 38 G HN 0.602 nan 8.290 nan 0.000 0.396 39 V N 3.148 123.061 119.914 -0.002 0.000 2.479 39 V HA 0.325 4.446 4.120 0.000 0.000 0.284 39 V C 1.279 177.377 176.094 0.008 0.000 0.981 39 V CA 1.122 63.422 62.300 -0.001 0.000 1.139 39 V CB -0.450 31.368 31.823 -0.007 0.000 0.947 39 V HN 0.926 nan 8.190 nan 0.000 0.468 40 G N 2.659 111.466 108.800 0.011 0.000 2.725 40 G HA2 0.586 4.547 3.960 0.000 0.000 0.288 40 G HA3 0.586 4.547 3.960 0.000 0.000 0.288 40 G C 0.144 175.058 174.900 0.023 0.000 1.399 40 G CA 0.279 45.391 45.100 0.020 0.000 0.859 40 G HN 0.606 nan 8.290 nan 0.000 0.479 41 E N -1.450 118.769 120.200 0.032 0.000 5.235 41 E HA -0.413 3.938 4.350 0.000 0.000 0.181 41 E C 1.706 178.334 176.600 0.047 0.000 1.139 41 E CA 2.416 58.838 56.400 0.037 0.000 1.955 41 E CB -1.291 28.424 29.700 0.025 0.000 1.828 41 E HN 2.406 nan 8.360 nan 0.000 0.385 42 A N -0.707 122.134 122.820 0.035 0.000 3.292 42 A HA -0.294 4.026 4.320 0.000 0.000 0.273 42 A C 1.420 179.007 177.584 0.005 0.000 1.153 42 A CA 1.921 53.965 52.037 0.011 0.000 0.998 42 A CB -2.166 16.860 19.000 0.043 0.000 0.977 42 A HN 0.653 nan 8.150 nan 0.000 0.707 43 I N -1.690 118.900 120.570 0.034 0.000 3.956 43 I HA 0.286 4.456 4.170 0.000 0.000 0.333 43 I C 2.031 178.177 176.117 0.047 0.000 1.302 43 I CA 0.906 62.229 61.300 0.039 0.000 1.122 43 I CB -0.010 38.012 38.000 0.038 0.000 1.013 43 I HN 0.426 nan 8.210 nan 0.000 0.405 44 A N -0.117 122.733 122.820 0.051 0.000 2.067 44 A HA -0.131 4.189 4.320 0.000 0.000 0.217 44 A C 0.921 178.522 177.584 0.029 0.000 1.156 44 A CA 0.231 52.289 52.037 0.035 0.000 0.683 44 A CB -0.478 18.538 19.000 0.028 0.000 0.808 44 A HN 0.493 nan 8.150 nan 0.000 0.455 45 D N -0.456 119.974 120.400 0.050 0.000 2.923 45 D HA -0.056 4.584 4.640 0.000 0.000 0.220 45 D C 0.782 177.062 176.300 -0.033 0.000 1.099 45 D CA 1.055 55.055 54.000 0.000 0.000 0.807 45 D CB 0.191 40.966 40.800 -0.043 0.000 1.155 45 D HN 0.202 nan 8.370 nan 0.000 0.524 46 K N 1.334 121.706 120.400 -0.047 0.000 3.580 46 K HA -0.242 4.078 4.320 0.000 0.000 0.288 46 K C 0.926 177.509 176.600 -0.028 0.000 1.160 46 K CA 2.001 58.262 56.287 -0.043 0.000 1.053 46 K CB -0.764 31.703 32.500 -0.055 0.000 1.362 46 K HN 0.504 nan 8.250 nan 0.000 0.436 47 K N -0.782 119.607 120.400 -0.018 0.000 2.436 47 K HA 0.358 4.678 4.320 0.000 0.000 0.198 47 K C 0.681 177.274 176.600 -0.010 0.000 1.174 47 K CA 0.370 56.650 56.287 -0.013 0.000 0.951 47 K CB 0.807 33.303 32.500 -0.008 0.000 1.040 47 K HN 0.173 nan 8.250 nan 0.000 0.536 48 L N -0.436 120.783 121.223 -0.008 0.000 2.503 48 L HA 0.235 4.576 4.340 0.000 0.000 0.248 48 L C 0.614 177.479 176.870 -0.008 0.000 1.126 48 L CA -0.659 54.177 54.840 -0.007 0.000 0.929 48 L CB 1.574 43.633 42.059 -0.001 0.000 1.544 48 L HN -0.198 nan 8.230 nan 0.000 0.404 49 L N 0.273 121.490 121.223 -0.010 0.000 3.737 49 L HA -0.362 3.978 4.340 0.000 0.000 0.370 49 L C 1.400 178.257 176.870 -0.022 0.000 0.709 49 L CA 2.594 57.426 54.840 -0.013 0.000 2.983 49 L CB -1.198 40.861 42.059 0.000 0.000 0.704 49 L HN 1.019 nan 8.230 nan 0.000 0.728 50 D N 0.451 120.838 120.400 -0.022 0.000 2.144 50 D HA -0.166 4.474 4.640 0.000 0.000 0.199 50 D C 1.887 178.167 176.300 -0.034 0.000 0.984 50 D CA 1.792 55.775 54.000 -0.028 0.000 0.834 50 D CB -0.111 40.672 40.800 -0.028 0.000 0.955 50 D HN 0.776 nan 8.370 nan 0.000 0.465 51 N N 0.691 119.371 118.700 -0.033 0.000 2.137 51 N HA -0.244 4.496 4.740 0.000 0.000 0.190 51 N C 1.721 177.200 175.510 -0.052 0.000 1.017 51 N CA 1.677 54.703 53.050 -0.040 0.000 0.859 51 N CB -0.418 38.047 38.487 -0.036 0.000 1.002 51 N HN 0.320 nan 8.380 nan 0.000 0.428 52 A N 0.725 123.514 122.820 -0.051 0.000 2.044 52 A HA 0.499 4.820 4.320 0.000 0.000 0.213 52 A C 2.410 179.957 177.584 -0.061 0.000 1.169 52 A CA 0.759 52.759 52.037 -0.062 0.000 0.724 52 A CB -0.423 18.544 19.000 -0.055 0.000 0.840 52 A HN 0.420 nan 8.150 nan 0.000 0.463 53 A N -0.000 122.789 122.820 -0.051 0.000 2.139 53 A HA 0.123 4.443 4.320 0.000 0.000 0.221 53 A C 2.220 179.769 177.584 -0.058 0.000 1.159 53 A CA 2.016 54.022 52.037 -0.052 0.000 0.662 53 A CB -0.545 18.431 19.000 -0.040 0.000 0.796 53 A HN 0.922 nan 8.150 nan 0.000 0.463 54 A N -0.535 122.250 122.820 -0.058 0.000 1.924 54 A HA 0.007 4.327 4.320 0.000 0.000 0.211 54 A C 1.715 179.258 177.584 -0.068 0.000 1.198 54 A CA 1.068 53.070 52.037 -0.058 0.000 0.657 54 A CB -0.303 18.668 19.000 -0.048 0.000 0.852 54 A HN 0.404 nan 8.150 nan 0.000 0.454 55 D N 0.483 120.836 120.400 -0.079 0.000 2.149 55 D HA -0.199 4.441 4.640 0.000 0.000 0.194 55 D C 1.848 178.086 176.300 -0.103 0.000 1.001 55 D CA 1.174 55.116 54.000 -0.097 0.000 0.849 55 D CB -0.351 40.377 40.800 -0.119 0.000 0.939 55 D HN 0.303 nan 8.370 nan 0.000 0.449 56 L N 1.011 122.172 121.223 -0.104 0.000 2.089 56 L HA -0.257 4.083 4.340 0.000 0.000 0.213 56 L C 2.219 179.013 176.870 -0.126 0.000 1.079 56 L CA 1.804 56.573 54.840 -0.119 0.000 0.758 56 L CB -0.792 41.206 42.059 -0.101 0.000 0.891 56 L HN -0.066 nan 8.230 nan 0.000 0.433 57 A N -0.071 122.688 122.820 -0.102 0.000 1.835 57 A HA -0.151 4.169 4.320 0.000 0.000 0.215 57 A C 2.370 179.892 177.584 -0.103 0.000 1.199 57 A CA 2.167 54.147 52.037 -0.095 0.000 0.615 57 A CB -1.004 17.952 19.000 -0.073 0.000 0.838 57 A HN 0.541 nan 8.150 nan 0.000 0.444 58 A N -1.517 121.250 122.820 -0.089 0.000 2.119 58 A HA 0.162 4.482 4.320 0.000 0.000 0.216 58 A C 1.944 179.463 177.584 -0.107 0.000 1.152 58 A CA 1.316 53.304 52.037 -0.081 0.000 0.708 58 A CB -0.405 18.564 19.000 -0.051 0.000 0.805 58 A HN 0.519 nan 8.150 nan 0.000 0.460 59 I N 0.040 120.525 120.570 -0.142 0.000 2.716 59 I HA -0.080 4.090 4.170 0.000 0.000 0.259 59 I C 2.309 178.222 176.117 -0.340 0.000 1.172 59 I CA 1.851 63.032 61.300 -0.198 0.000 1.478 59 I CB 0.018 37.902 38.000 -0.193 0.000 1.104 59 I HN 0.358 nan 8.210 nan 0.000 0.439 60 S N -0.990 114.519 115.700 -0.317 0.000 2.599 60 S HA 0.353 4.824 4.470 0.000 0.000 0.236 60 S C 1.741 176.167 174.600 -0.290 0.000 1.077 60 S CA 0.379 58.341 58.200 -0.397 0.000 0.906 60 S CB 0.099 63.098 63.200 -0.335 0.000 0.804 60 S HN 0.655 nan 8.310 nan 0.000 0.497 61 G N 0.499 109.184 108.800 -0.192 0.000 2.143 61 G HA2 -0.202 3.758 3.960 0.000 0.000 0.249 61 G HA3 -0.202 3.758 3.960 0.000 0.000 0.249 61 G C -0.125 174.702 174.900 -0.121 0.000 0.981 61 G CA 0.558 45.574 45.100 -0.140 0.000 0.665 61 G HN 0.761 nan 8.290 nan 0.000 0.528 62 Q N -0.923 118.801 119.800 -0.125 0.000 3.146 62 Q HA 0.740 5.080 4.340 0.000 0.000 0.318 62 Q C -0.451 175.495 176.000 -0.089 0.000 0.992 62 Q CA -0.761 54.981 55.803 -0.101 0.000 0.809 62 Q CB 0.845 29.518 28.738 -0.107 0.000 1.490 62 Q HN 0.073 nan 8.270 nan 0.000 0.493 63 K N 1.493 121.848 120.400 -0.076 0.000 2.138 63 K HA 0.365 4.685 4.320 0.000 0.000 0.263 63 K C -2.030 174.530 176.600 -0.066 0.000 0.965 63 K CA -1.736 54.512 56.287 -0.065 0.000 0.868 63 K CB 1.233 33.701 32.500 -0.052 0.000 1.083 63 K HN 0.481 nan 8.250 nan 0.000 0.443 64 P HA 0.054 nan 4.420 nan 0.000 0.255 64 P C 0.863 178.134 177.300 -0.048 0.000 1.248 64 P CA 0.150 63.214 63.100 -0.060 0.000 0.807 64 P CB 0.575 32.241 31.700 -0.057 0.000 1.150 65 L N -1.212 119.985 121.223 -0.042 0.000 3.153 65 L HA -0.283 4.058 4.340 0.000 0.000 0.369 65 L C 0.188 177.042 176.870 -0.026 0.000 3.110 65 L CA 1.196 56.016 54.840 -0.033 0.000 2.423 65 L CB -2.049 39.990 42.059 -0.032 0.000 2.474 65 L HN -0.165 nan 8.230 nan 0.000 0.797 66 I N 1.026 121.582 120.570 -0.023 0.000 3.061 66 I HA -0.269 3.902 4.170 0.000 0.000 0.126 66 I C 0.739 176.851 176.117 -0.008 0.000 0.923 66 I CA 1.111 62.403 61.300 -0.013 0.000 2.772 66 I CB -1.177 36.814 38.000 -0.015 0.000 0.844 66 I HN 0.486 nan 8.210 nan 0.000 0.349 67 T N 5.091 119.643 114.554 -0.004 0.000 2.788 67 T HA 0.289 4.639 4.350 0.000 0.000 0.287 67 T C 0.635 175.346 174.700 0.018 0.000 1.007 67 T CA -0.490 61.612 62.100 0.003 0.000 1.005 67 T CB 0.678 69.546 68.868 0.000 0.000 1.012 67 T HN 0.404 nan 8.240 nan 0.000 0.530 68 K N 1.231 121.644 120.400 0.021 0.000 2.276 68 K HA 0.498 4.818 4.320 0.000 0.000 0.259 68 K C 0.413 177.039 176.600 0.044 0.000 1.001 68 K CA -0.580 55.733 56.287 0.043 0.000 0.927 68 K CB 0.315 32.835 32.500 0.033 0.000 0.969 68 K HN 0.726 nan 8.250 nan 0.000 0.490 69 A N 1.301 124.157 122.820 0.060 0.000 2.448 69 A HA 0.003 4.323 4.320 0.000 0.000 0.239 69 A C 1.045 178.640 177.584 0.018 0.000 1.080 69 A CA 0.116 52.170 52.037 0.029 0.000 0.779 69 A CB 0.384 19.389 19.000 0.008 0.000 1.026 69 A HN 0.793 nan 8.150 nan 0.000 0.499 70 R N 0.124 120.629 120.500 0.009 0.000 2.140 70 R HA 0.045 4.385 4.340 0.000 0.000 0.213 70 R C 0.846 177.150 176.300 0.006 0.000 1.059 70 R CA 1.016 57.121 56.100 0.008 0.000 1.000 70 R CB -0.222 30.082 30.300 0.006 0.000 0.910 70 R HN 0.702 nan 8.270 nan 0.000 0.455 71 K N 0.836 121.238 120.400 0.002 0.000 2.036 71 K HA -0.073 4.247 4.320 0.000 0.000 0.246 71 K C 0.553 177.157 176.600 0.006 0.000 1.189 71 K CA 0.292 56.580 56.287 0.002 0.000 1.255 71 K CB -0.161 32.337 32.500 -0.004 0.000 0.909 71 K HN 0.038 nan 8.250 nan 0.000 0.382 72 S N 2.603 118.308 115.700 0.009 0.000 2.447 72 S HA -0.033 4.437 4.470 0.000 0.000 0.233 72 S C 0.543 175.150 174.600 0.011 0.000 1.006 72 S CA 0.120 58.327 58.200 0.010 0.000 0.957 72 S CB 0.203 63.409 63.200 0.010 0.000 0.773 72 S HN 0.391 nan 8.310 nan 0.000 0.507 73 V N 2.276 122.196 119.914 0.011 0.000 2.740 73 V HA 0.272 4.392 4.120 0.000 0.000 0.303 73 V C 0.652 176.756 176.094 0.016 0.000 1.054 73 V CA -0.205 62.103 62.300 0.014 0.000 1.106 73 V CB 0.701 32.533 31.823 0.015 0.000 0.957 73 V HN 0.413 nan 8.190 nan 0.000 0.486 74 A N 4.242 127.073 122.820 0.019 0.000 2.655 74 A HA 0.541 4.861 4.320 0.000 0.000 0.297 74 A C 0.788 178.395 177.584 0.037 0.000 1.461 74 A CA 0.464 52.515 52.037 0.023 0.000 1.146 74 A CB -0.668 18.345 19.000 0.022 0.000 1.108 74 A HN 1.199 nan 8.150 nan 0.000 0.550 75 G N 1.311 110.139 108.800 0.047 0.000 3.598 75 G HA2 0.471 4.431 3.960 0.000 0.000 0.320 75 G HA3 0.471 4.431 3.960 0.000 0.000 0.320 75 G C -0.312 174.682 174.900 0.157 0.000 1.560 75 G CA -0.652 44.499 45.100 0.085 0.000 0.904 75 G HN 1.172 nan 8.290 nan 0.000 0.489 76 F N 1.923 121.852 119.950 -0.035 0.000 2.110 76 F HA -0.382 4.145 4.527 0.000 0.000 0.384 76 F C 1.711 177.462 175.800 -0.081 0.000 1.145 76 F CA 1.179 59.152 58.000 -0.045 0.000 1.279 76 F CB 0.020 38.994 39.000 -0.043 0.000 1.963 76 F HN 1.005 nan 8.300 nan 0.000 0.745 77 K N 2.133 122.246 120.400 -0.479 0.000 7.765 77 K HA -0.337 3.983 4.320 0.000 0.000 0.460 77 K C 0.145 176.497 176.600 -0.414 0.000 0.476 77 K CA 2.304 58.309 56.287 -0.470 0.000 1.792 77 K CB -1.442 30.629 32.500 -0.716 0.000 1.023 77 K HN 0.591 nan 8.250 nan 0.000 0.890 78 I N 2.663 122.911 120.570 -0.536 0.000 2.282 78 I HA 0.208 4.378 4.170 0.000 0.000 0.290 78 I C 0.183 176.158 176.117 -0.237 0.000 1.090 78 I CA -0.365 60.545 61.300 -0.649 0.000 1.231 78 I CB 0.788 38.353 38.000 -0.725 0.000 1.434 78 I HN 0.238 nan 8.210 nan 0.000 0.487 79 R N 4.848 125.295 120.500 -0.089 0.000 2.686 79 R HA 0.229 4.569 4.340 0.000 0.000 0.283 79 R C 0.848 177.180 176.300 0.053 0.000 0.978 79 R CA -0.386 55.712 56.100 -0.004 0.000 0.897 79 R CB 1.408 31.715 30.300 0.011 0.000 1.192 79 R HN 0.561 nan 8.270 nan 0.000 0.457 80 Q N 1.205 121.026 119.800 0.035 0.000 1.802 80 Q HA -0.300 4.041 4.340 0.000 0.000 0.168 80 Q C 0.728 176.756 176.000 0.047 0.000 2.877 80 Q CA 2.807 58.632 55.803 0.036 0.000 0.455 80 Q CB -0.967 27.786 28.738 0.024 0.000 0.462 80 Q HN 0.945 nan 8.270 nan 0.000 0.419 81 G N -1.960 106.879 108.800 0.064 0.000 2.719 81 G HA2 -0.040 3.921 3.960 0.000 0.000 0.211 81 G HA3 -0.040 3.921 3.960 0.000 0.000 0.211 81 G C 0.081 175.024 174.900 0.072 0.000 1.140 81 G CA 0.111 45.241 45.100 0.050 0.000 0.790 81 G HN 0.332 nan 8.290 nan 0.000 0.529 82 Y N 3.685 123.968 120.300 -0.029 0.000 2.697 82 Y HA 0.273 4.823 4.550 0.000 0.000 0.349 82 Y C -1.871 174.010 175.900 -0.030 0.000 1.120 82 Y CA -2.814 55.265 58.100 -0.035 0.000 1.468 82 Y CB 0.844 39.277 38.460 -0.044 0.000 1.182 82 Y HN 0.016 nan 8.280 nan 0.000 0.525 83 P HA 0.086 nan 4.420 nan 0.000 0.275 83 P C -0.312 177.078 177.300 0.150 0.000 1.276 83 P CA 0.294 63.434 63.100 0.068 0.000 0.782 83 P CB 0.619 32.301 31.700 -0.031 0.000 0.851 84 I N 0.130 120.780 120.570 0.134 0.000 4.887 84 I HA 0.331 4.501 4.170 0.000 0.000 0.349 84 I C 1.138 177.279 176.117 0.039 0.000 1.266 84 I CA -0.056 61.302 61.300 0.097 0.000 1.376 84 I CB -0.451 37.601 38.000 0.086 0.000 1.556 84 I HN 0.184 nan 8.210 nan 0.000 0.530 85 G N 3.194 112.012 108.800 0.029 0.000 2.985 85 G HA2 0.379 4.339 3.960 0.000 0.000 0.282 85 G HA3 0.379 4.339 3.960 0.000 0.000 0.282 85 G C 0.341 175.238 174.900 -0.005 0.000 0.791 85 G CA -0.051 45.056 45.100 0.010 0.000 1.934 85 G HN 0.614 nan 8.290 nan 0.000 0.563 86 C N 1.703 120.996 119.300 -0.012 0.000 2.601 86 C HA 0.808 5.268 4.460 0.000 0.000 0.409 86 C C 0.169 175.140 174.990 -0.031 0.000 1.293 86 C CA -1.330 57.673 59.018 -0.025 0.000 2.101 86 C CB 0.329 28.050 27.740 -0.031 0.000 2.639 86 C HN 0.572 nan 8.230 nan 0.000 0.592 87 K N 2.624 123.001 120.400 -0.040 0.000 2.482 87 K HA 0.798 5.118 4.320 0.000 0.000 0.257 87 K C -1.658 174.902 176.600 -0.066 0.000 0.969 87 K CA -0.764 55.493 56.287 -0.050 0.000 0.842 87 K CB 2.463 34.937 32.500 -0.043 0.000 1.359 87 K HN 0.493 nan 8.250 nan 0.000 0.441 88 V N 1.696 121.560 119.914 -0.084 0.000 2.524 88 V HA 0.279 4.400 4.120 0.000 0.000 0.297 88 V C -0.969 175.060 176.094 -0.108 0.000 1.035 88 V CA -0.662 61.577 62.300 -0.101 0.000 0.867 88 V CB 1.945 33.689 31.823 -0.131 0.000 1.004 88 V HN 0.811 nan 8.190 nan 0.000 0.426 89 T N 6.587 121.085 114.554 -0.093 0.000 2.824 89 T HA 0.790 5.140 4.350 0.000 0.000 0.280 89 T C -0.601 174.036 174.700 -0.105 0.000 0.995 89 T CA -0.337 61.708 62.100 -0.092 0.000 1.009 89 T CB 1.335 70.163 68.868 -0.067 0.000 0.955 89 T HN 0.272 nan 8.240 nan 0.000 0.452 90 L N 3.471 124.621 121.223 -0.123 0.000 2.386 90 L HA 0.644 4.984 4.340 0.000 0.000 0.271 90 L C 0.595 177.380 176.870 -0.141 0.000 0.993 90 L CA -0.554 54.205 54.840 -0.134 0.000 0.819 90 L CB 1.783 43.738 42.059 -0.174 0.000 1.294 90 L HN 0.720 nan 8.230 nan 0.000 0.414 91 R N 0.937 121.360 120.500 -0.129 0.000 2.522 91 R HA 0.666 5.006 4.340 0.000 0.000 0.373 91 R C -0.345 175.906 176.300 -0.083 0.000 1.062 91 R CA -0.261 55.759 56.100 -0.133 0.000 1.167 91 R CB 0.523 30.775 30.300 -0.081 0.000 1.378 91 R HN 0.713 nan 8.270 nan 0.000 0.662 92 G N 0.423 109.160 108.800 -0.105 0.000 2.772 92 G HA2 0.058 4.019 3.960 0.000 0.000 0.284 92 G HA3 0.058 4.019 3.960 0.000 0.000 0.284 92 G C -0.319 174.594 174.900 0.023 0.000 1.217 92 G CA -0.373 44.737 45.100 0.016 0.000 0.831 92 G HN 0.092 nan 8.290 nan 0.000 0.523 93 E N -0.353 119.909 120.200 0.103 0.000 2.049 93 E HA -0.205 4.145 4.350 0.000 0.000 0.198 93 E C 2.348 179.033 176.600 0.142 0.000 1.007 93 E CA 1.734 58.243 56.400 0.182 0.000 0.809 93 E CB -0.056 29.695 29.700 0.084 0.000 0.749 93 E HN 0.415 nan 8.360 nan 0.000 0.450 94 R N 0.188 120.714 120.500 0.043 0.000 2.117 94 R HA -0.196 4.145 4.340 0.000 0.000 0.243 94 R C 2.454 178.761 176.300 0.013 0.000 1.143 94 R CA 1.799 57.916 56.100 0.028 0.000 0.968 94 R CB -0.302 29.985 30.300 -0.022 0.000 0.863 94 R HN 0.324 nan 8.270 nan 0.000 0.444 95 M N -0.368 119.158 119.600 -0.122 0.000 2.144 95 M HA -0.220 4.261 4.480 0.000 0.000 0.260 95 M C 1.157 177.384 176.300 -0.122 0.000 1.067 95 M CA 2.011 57.188 55.300 -0.203 0.000 1.095 95 M CB -0.166 32.113 32.600 -0.535 0.000 1.365 95 M HN 0.275 nan 8.290 nan 0.000 0.406 96 W N -0.009 121.357 121.300 0.110 0.000 2.476 96 W HA -0.036 4.624 4.660 0.000 0.000 0.281 96 W C 2.314 178.900 176.519 0.112 0.000 1.230 96 W CA 0.838 58.233 57.345 0.083 0.000 1.287 96 W CB -0.451 29.002 29.460 -0.012 0.000 1.108 96 W HN 0.312 nan 8.180 nan 0.000 0.567 97 E N 0.526 120.892 120.200 0.276 0.000 2.047 97 E HA -0.233 4.117 4.350 0.000 0.000 0.191 97 E C 1.968 178.686 176.600 0.196 0.000 0.987 97 E CA 1.168 57.691 56.400 0.205 0.000 0.799 97 E CB -0.523 29.272 29.700 0.158 0.000 0.752 97 E HN 0.268 nan 8.360 nan 0.000 0.449 98 F N 0.037 120.011 119.950 0.039 0.000 2.184 98 F HA -0.271 4.256 4.527 0.000 0.000 0.301 98 F C 1.855 177.636 175.800 -0.032 0.000 1.076 98 F CA 1.297 59.277 58.000 -0.034 0.000 1.295 98 F CB -0.086 38.833 39.000 -0.135 0.000 1.026 98 F HN 0.088 nan 8.300 nan 0.000 0.494 99 F N 0.642 120.541 119.950 -0.085 0.000 2.206 99 F HA -0.106 4.421 4.527 0.000 0.000 0.298 99 F C 2.484 178.258 175.800 -0.043 0.000 1.090 99 F CA 1.703 59.620 58.000 -0.139 0.000 1.323 99 F CB -0.647 38.273 39.000 -0.133 0.000 1.028 99 F HN 0.002 nan 8.300 nan 0.000 0.492 100 E N 0.059 120.400 120.200 0.234 0.000 2.058 100 E HA -0.246 4.104 4.350 0.000 0.000 0.194 100 E C 2.397 179.058 176.600 0.101 0.000 0.997 100 E CA 1.220 57.756 56.400 0.227 0.000 0.801 100 E CB -0.013 29.851 29.700 0.274 0.000 0.746 100 E HN 0.298 nan 8.360 nan 0.000 0.450 101 R N 0.118 120.637 120.500 0.032 0.000 2.154 101 R HA -0.247 4.093 4.340 0.000 0.000 0.236 101 R C 2.601 178.846 176.300 -0.091 0.000 1.121 101 R CA 1.919 58.016 56.100 -0.006 0.000 0.915 101 R CB -0.901 29.425 30.300 0.044 0.000 0.856 101 R HN 0.222 nan 8.270 nan 0.000 0.431 102 L N 1.489 122.539 121.223 -0.288 0.000 2.058 102 L HA -0.242 4.098 4.340 0.000 0.000 0.226 102 L C 2.129 178.911 176.870 -0.146 0.000 1.089 102 L CA 2.115 56.776 54.840 -0.298 0.000 0.799 102 L CB -0.501 41.159 42.059 -0.666 0.000 0.900 102 L HN 0.454 nan 8.230 nan 0.000 0.442 103 I N -3.991 116.571 120.570 -0.013 0.000 3.564 103 I HA -0.005 4.165 4.170 0.000 0.000 0.294 103 I C 1.441 177.583 176.117 0.041 0.000 1.289 103 I CA 1.071 62.432 61.300 0.100 0.000 1.325 103 I CB -0.559 37.624 38.000 0.305 0.000 1.039 103 I HN 0.458 nan 8.210 nan 0.000 0.474 104 T N -1.560 112.972 114.554 -0.036 0.000 3.272 104 T HA 0.361 4.711 4.350 0.000 0.000 0.247 104 T C 0.535 175.149 174.700 -0.144 0.000 0.990 104 T CA -0.051 62.010 62.100 -0.065 0.000 1.213 104 T CB -0.253 68.600 68.868 -0.026 0.000 1.124 104 T HN 0.116 nan 8.240 nan 0.000 0.401 105 I N 0.945 121.394 120.570 -0.202 0.000 3.062 105 I HA 0.671 4.841 4.170 0.000 0.000 0.318 105 I C 1.471 177.251 176.117 -0.562 0.000 1.026 105 I CA 0.420 61.539 61.300 -0.302 0.000 1.096 105 I CB 1.418 39.295 38.000 -0.205 0.000 1.348 105 I HN 0.675 nan 8.210 nan 0.000 0.543 106 A N 1.530 124.004 122.820 -0.577 0.000 2.070 106 A HA -0.263 4.057 4.320 0.000 0.000 0.231 106 A C 1.736 179.061 177.584 -0.432 0.000 0.501 106 A CA 1.849 53.492 52.037 -0.657 0.000 1.119 106 A CB -2.474 15.690 19.000 -1.393 0.000 1.430 106 A HN 0.602 nan 8.150 nan 0.000 0.706 107 V N 0.662 120.301 119.914 -0.458 0.000 2.407 107 V HA -0.156 3.964 4.120 0.000 0.000 0.248 107 V C -0.058 175.858 176.094 -0.297 0.000 1.055 107 V CA 2.631 64.669 62.300 -0.436 0.000 1.049 107 V CB -1.448 29.947 31.823 -0.712 0.000 0.662 107 V HN 0.548 nan 8.190 nan 0.000 0.455 108 P HA -0.117 nan 4.420 nan 0.000 0.234 108 P C 1.372 178.625 177.300 -0.077 0.000 1.162 108 P CA 0.701 63.742 63.100 -0.098 0.000 0.759 108 P CB -0.143 31.505 31.700 -0.086 0.000 0.813 109 R N -0.596 119.842 120.500 -0.103 0.000 2.211 109 R HA -0.072 4.268 4.340 0.000 0.000 0.240 109 R C 0.855 177.135 176.300 -0.034 0.000 1.144 109 R CA 0.634 56.691 56.100 -0.072 0.000 0.992 109 R CB -1.187 29.064 30.300 -0.082 0.000 0.869 109 R HN 0.337 nan 8.270 nan 0.000 0.462 110 I N 1.807 122.365 120.570 -0.020 0.000 2.494 110 I HA -0.002 4.168 4.170 0.000 0.000 0.289 110 I C 1.987 178.132 176.117 0.046 0.000 1.106 110 I CA 0.057 61.377 61.300 0.034 0.000 1.369 110 I CB 0.650 38.709 38.000 0.098 0.000 1.410 110 I HN 0.014 nan 8.210 nan 0.000 0.523 111 R N 3.732 124.253 120.500 0.034 0.000 2.200 111 R HA -0.149 4.191 4.340 0.000 0.000 0.234 111 R C -0.121 176.201 176.300 0.037 0.000 1.127 111 R CA 1.321 57.436 56.100 0.026 0.000 0.989 111 R CB 0.080 30.390 30.300 0.017 0.000 0.869 111 R HN 0.673 nan 8.270 nan 0.000 0.459 112 D N -0.530 119.905 120.400 0.057 0.000 2.336 112 D HA 0.059 4.699 4.640 0.000 0.000 0.248 112 D C -1.536 174.836 176.300 0.120 0.000 1.326 112 D CA -0.544 53.496 54.000 0.066 0.000 0.973 112 D CB 0.384 41.203 40.800 0.031 0.000 1.255 112 D HN -0.039 nan 8.370 nan 0.000 0.558 113 F N 3.056 123.002 119.950 -0.007 0.000 2.543 113 F HA 0.333 4.860 4.527 0.000 0.000 0.375 113 F C 0.751 176.561 175.800 0.016 0.000 1.075 113 F CA -0.177 57.823 58.000 0.001 0.000 1.225 113 F CB 0.998 39.992 39.000 -0.011 0.000 1.099 113 F HN 0.343 nan 8.300 nan 0.000 0.561 114 R N 3.546 123.725 120.500 -0.535 0.000 2.543 114 R HA 0.383 4.723 4.340 0.000 0.000 0.323 114 R C 0.270 176.279 176.300 -0.485 0.000 1.002 114 R CA 0.423 56.302 56.100 -0.369 0.000 1.106 114 R CB 0.015 30.236 30.300 -0.132 0.000 1.280 114 R HN 1.049 nan 8.270 nan 0.000 0.549 115 G N -0.011 108.182 108.800 -1.012 0.000 2.828 115 G HA2 -0.240 3.721 3.960 0.000 0.000 0.463 115 G HA3 -0.240 3.721 3.960 0.000 0.000 0.463 115 G C -0.885 173.949 174.900 -0.110 0.000 1.394 115 G CA -0.467 44.284 45.100 -0.583 0.000 0.862 115 G HN 0.121 nan 8.290 nan 0.000 0.540 116 L N -0.511 120.824 121.223 0.187 0.000 2.257 116 L HA 0.719 5.059 4.340 0.000 0.000 0.257 116 L C 1.210 178.297 176.870 0.361 0.000 1.033 116 L CA -0.688 54.359 54.840 0.344 0.000 0.835 116 L CB 1.842 44.195 42.059 0.489 0.000 1.398 116 L HN 0.874 nan 8.230 nan 0.000 0.429 117 S N -0.368 115.517 115.700 0.307 0.000 2.566 117 S HA 0.291 4.761 4.470 0.000 0.000 0.280 117 S C 0.538 175.145 174.600 0.011 0.000 1.343 117 S CA 0.540 58.825 58.200 0.142 0.000 1.036 117 S CB 1.104 64.369 63.200 0.109 0.000 0.866 117 S HN 0.702 nan 8.310 nan 0.000 0.526 118 A N 3.828 126.432 122.820 -0.360 0.000 2.066 118 A HA 0.335 4.656 4.320 0.000 0.000 0.198 118 A C 1.856 178.632 177.584 -1.347 0.000 1.405 118 A CA -0.219 51.278 52.037 -0.899 0.000 0.973 118 A CB -0.233 18.421 19.000 -0.577 0.000 1.026 118 A HN 0.667 nan 8.150 nan 0.000 0.474 119 K N 1.061 120.998 120.400 -0.771 0.000 2.362 119 K HA 0.062 4.382 4.320 0.000 0.000 0.200 119 K C 1.155 177.354 176.600 -0.668 0.000 1.046 119 K CA 0.971 56.865 56.287 -0.656 0.000 0.952 119 K CB -0.185 32.111 32.500 -0.340 0.000 0.753 119 K HN 0.393 nan 8.250 nan 0.000 0.466 120 S N 1.074 116.378 115.700 -0.661 0.000 2.650 120 S HA 0.079 4.550 4.470 0.000 0.000 0.219 120 S C 0.222 174.732 174.600 -0.150 0.000 0.960 120 S CA -0.213 57.828 58.200 -0.265 0.000 0.925 120 S CB -0.205 63.006 63.200 0.019 0.000 0.775 120 S HN 0.029 nan 8.310 nan 0.000 0.525 121 F N 3.029 122.744 119.950 -0.392 0.000 2.527 121 F HA 0.077 4.605 4.527 0.000 0.000 0.316 121 F C 1.899 177.707 175.800 0.012 0.000 1.258 121 F CA -1.735 56.175 58.000 -0.150 0.000 1.314 121 F CB -0.128 38.751 39.000 -0.203 0.000 1.200 121 F HN 0.160 nan 8.300 nan 0.000 0.577 122 D N -0.693 119.874 120.400 0.279 0.000 2.354 122 D HA -0.041 4.599 4.640 0.000 0.000 0.216 122 D C 1.544 177.911 176.300 0.111 0.000 0.970 122 D CA 1.253 55.357 54.000 0.174 0.000 0.905 122 D CB -0.148 40.742 40.800 0.151 0.000 0.903 122 D HN 0.809 nan 8.370 nan 0.000 0.508 123 G N 0.285 109.145 108.800 0.100 0.000 2.296 123 G HA2 -0.231 3.729 3.960 0.000 0.000 0.188 123 G HA3 -0.231 3.729 3.960 0.000 0.000 0.188 123 G C 1.354 176.290 174.900 0.060 0.000 1.000 123 G CA 0.117 45.247 45.100 0.050 0.000 0.672 123 G HN 0.436 nan 8.290 nan 0.000 0.483 124 R N -0.814 119.745 120.500 0.099 0.000 2.383 124 R HA 0.519 4.859 4.340 0.000 0.000 0.205 124 R C 1.845 178.234 176.300 0.148 0.000 0.875 124 R CA 1.050 57.207 56.100 0.095 0.000 1.039 124 R CB 0.836 31.181 30.300 0.075 0.000 1.267 124 R HN 0.905 nan 8.270 nan 0.000 0.635 125 G N -0.109 108.805 108.800 0.190 0.000 3.743 125 G HA2 -0.121 3.840 3.960 0.000 0.000 0.220 125 G HA3 -0.121 3.840 3.960 0.000 0.000 0.220 125 G C -0.739 174.160 174.900 -0.001 0.000 0.914 125 G CA -0.732 44.430 45.100 0.104 0.000 0.851 125 G HN 0.045 nan 8.290 nan 0.000 0.573 126 N N 1.001 119.761 118.700 0.099 0.000 2.431 126 N HA 0.453 5.193 4.740 0.000 0.000 0.265 126 N C -1.211 174.433 175.510 0.223 0.000 1.184 126 N CA 0.517 53.636 53.050 0.116 0.000 0.943 126 N CB 1.325 39.873 38.487 0.101 0.000 1.080 126 N HN 0.396 nan 8.380 nan 0.000 0.477 127 Y N 0.139 120.444 120.300 0.009 0.000 2.670 127 Y HA 0.322 4.872 4.550 0.000 0.000 0.334 127 Y C -1.207 174.742 175.900 0.082 0.000 1.185 127 Y CA -1.027 57.114 58.100 0.068 0.000 1.053 127 Y CB 1.611 40.082 38.460 0.019 0.000 1.298 127 Y HN 0.278 nan 8.280 nan 0.000 0.459 128 S N 3.748 119.112 115.700 -0.560 0.000 2.664 128 S HA 0.236 4.706 4.470 0.000 0.000 0.262 128 S C 0.243 174.391 174.600 -0.753 0.000 1.229 128 S CA -0.639 57.270 58.200 -0.484 0.000 1.151 128 S CB 0.729 63.804 63.200 -0.209 0.000 1.054 128 S HN 0.742 nan 8.310 nan 0.000 0.483 129 M N 2.162 121.449 119.600 -0.522 0.000 2.202 129 M HA 0.122 4.602 4.480 0.000 0.000 0.262 129 M C 1.367 177.605 176.300 -0.103 0.000 1.063 129 M CA 1.446 56.617 55.300 -0.216 0.000 1.097 129 M CB -0.684 31.911 32.600 -0.008 0.000 1.382 129 M HN 0.869 nan 8.290 nan 0.000 0.413 130 G N -0.611 108.130 108.800 -0.100 0.000 2.757 130 G HA2 -0.056 3.904 3.960 0.000 0.000 0.638 130 G HA3 -0.056 3.904 3.960 0.000 0.000 0.638 130 G C -0.037 174.862 174.900 -0.003 0.000 1.344 130 G CA -0.302 44.774 45.100 -0.040 0.000 0.855 130 G HN 0.858 nan 8.290 nan 0.000 0.537 131 V N -3.351 116.570 119.914 0.012 0.000 3.337 131 V HA 0.600 4.720 4.120 0.000 0.000 0.307 131 V C 1.606 177.721 176.094 0.035 0.000 1.505 131 V CA 1.230 63.549 62.300 0.032 0.000 1.072 131 V CB 0.272 32.120 31.823 0.042 0.000 0.929 131 V HN 2.387 nan 8.190 nan 0.000 0.455 132 R N 1.729 122.247 120.500 0.030 0.000 1.422 132 R HA -0.376 3.964 4.340 0.000 0.000 0.053 132 R C 1.448 177.767 176.300 0.032 0.000 0.951 132 R CA 3.114 59.234 56.100 0.034 0.000 1.793 132 R CB -1.533 28.791 30.300 0.041 0.000 0.392 132 R HN 0.736 nan 8.270 nan 0.000 0.663 133 E N -2.006 118.216 120.200 0.037 0.000 2.684 133 E HA 0.187 4.537 4.350 0.000 0.000 0.204 133 E C -0.392 176.232 176.600 0.040 0.000 0.900 133 E CA 0.023 56.445 56.400 0.036 0.000 1.481 133 E CB 0.657 30.380 29.700 0.040 0.000 1.468 133 E HN 0.480 nan 8.360 nan 0.000 0.778 134 Q N 0.168 120.003 119.800 0.058 0.000 2.528 134 Q HA 0.295 4.636 4.340 0.000 0.000 0.289 134 Q C 0.847 176.901 176.000 0.091 0.000 1.091 134 Q CA -0.835 55.011 55.803 0.072 0.000 0.797 134 Q CB 1.688 30.505 28.738 0.132 0.000 1.466 134 Q HN 0.027 nan 8.270 nan 0.000 0.436 135 I N 0.541 121.155 120.570 0.074 0.000 2.113 135 I HA -0.316 3.854 4.170 0.000 0.000 0.242 135 I C 1.846 178.146 176.117 0.306 0.000 1.057 135 I CA 1.770 63.147 61.300 0.128 0.000 1.314 135 I CB -0.749 37.265 38.000 0.023 0.000 1.022 135 I HN 0.877 nan 8.210 nan 0.000 0.408 136 I N -2.093 118.706 120.570 0.380 0.000 3.700 136 I HA -0.347 3.824 4.170 0.000 0.000 0.172 136 I C 0.228 176.484 176.117 0.232 0.000 0.369 136 I CA 0.527 62.011 61.300 0.306 0.000 1.256 136 I CB -1.129 36.949 38.000 0.131 0.000 1.088 136 I HN -0.043 nan 8.210 nan 0.000 0.249 137 F N 3.545 123.581 119.950 0.144 0.000 2.541 137 F HA 0.244 4.771 4.527 0.000 0.000 0.378 137 F C -0.804 175.087 175.800 0.151 0.000 1.068 137 F CA -1.267 56.797 58.000 0.106 0.000 1.199 137 F CB -0.085 38.978 39.000 0.106 0.000 1.091 137 F HN 0.008 nan 8.300 nan 0.000 0.555 138 P HA -0.027 nan 4.420 nan 0.000 0.255 138 P C 0.920 178.310 177.300 0.149 0.000 1.248 138 P CA 0.501 63.661 63.100 0.100 0.000 0.807 138 P CB 0.312 31.988 31.700 -0.039 0.000 1.150 139 E N -0.339 119.980 120.200 0.198 0.000 2.409 139 E HA -0.026 4.324 4.350 0.000 0.000 0.198 139 E C 0.806 177.477 176.600 0.118 0.000 1.024 139 E CA 0.206 56.695 56.400 0.149 0.000 0.861 139 E CB -0.412 29.394 29.700 0.177 0.000 0.788 139 E HN 0.204 nan 8.360 nan 0.000 0.521 140 I N -0.389 120.273 120.570 0.153 0.000 2.918 140 I HA 0.098 4.268 4.170 0.000 0.000 0.316 140 I C 0.477 176.688 176.117 0.157 0.000 1.001 140 I CA -0.257 61.113 61.300 0.118 0.000 1.142 140 I CB 1.379 39.419 38.000 0.066 0.000 1.356 140 I HN -0.142 nan 8.210 nan 0.000 0.524 141 D N 1.831 122.293 120.400 0.105 0.000 2.144 141 D HA -0.126 4.514 4.640 0.000 0.000 0.200 141 D C 0.737 177.142 176.300 0.175 0.000 0.978 141 D CA 2.148 56.211 54.000 0.105 0.000 0.833 141 D CB -0.126 40.705 40.800 0.052 0.000 0.961 141 D HN 0.612 nan 8.370 nan 0.000 0.470 142 Y N 0.146 120.451 120.300 0.009 0.000 2.902 142 Y HA -0.435 4.115 4.550 0.000 0.000 0.486 142 Y C 1.271 177.176 175.900 0.008 0.000 1.163 142 Y CA 1.535 59.642 58.100 0.012 0.000 2.765 142 Y CB -1.059 37.413 38.460 0.019 0.000 0.870 142 Y HN 0.229 nan 8.280 nan 0.000 0.536 143 D N 1.785 122.308 120.400 0.205 0.000 2.392 143 D HA -0.146 4.494 4.640 0.000 0.000 0.228 143 D C 1.431 177.785 176.300 0.090 0.000 1.003 143 D CA 1.388 55.470 54.000 0.137 0.000 0.917 143 D CB -0.436 40.413 40.800 0.082 0.000 0.890 143 D HN 0.780 nan 8.370 nan 0.000 0.532 144 K N 0.508 120.946 120.400 0.063 0.000 2.209 144 K HA -0.057 4.263 4.320 0.000 0.000 0.204 144 K C 0.977 177.597 176.600 0.033 0.000 1.048 144 K CA 0.521 56.826 56.287 0.030 0.000 0.940 144 K CB -0.574 31.927 32.500 0.002 0.000 0.729 144 K HN -0.068 nan 8.250 nan 0.000 0.451 145 V N 4.187 124.136 119.914 0.058 0.000 5.771 145 V HA -0.257 3.863 4.120 0.000 0.000 0.180 145 V C 0.976 177.084 176.094 0.024 0.000 0.710 145 V CA 1.446 63.788 62.300 0.069 0.000 0.522 145 V CB -1.735 30.149 31.823 0.102 0.000 0.231 145 V HN 0.654 nan 8.190 nan 0.000 0.424 146 D N 2.103 122.497 120.400 -0.009 0.000 2.154 146 D HA -0.075 4.565 4.640 0.000 0.000 0.211 146 D C 1.832 178.125 176.300 -0.012 0.000 0.977 146 D CA 1.106 55.097 54.000 -0.015 0.000 0.869 146 D CB 0.422 41.203 40.800 -0.031 0.000 1.022 146 D HN 0.600 nan 8.370 nan 0.000 0.461 147 R N -0.328 120.156 120.500 -0.027 0.000 2.729 147 R HA 0.112 4.453 4.340 0.000 0.000 0.215 147 R C -0.100 176.168 176.300 -0.052 0.000 0.970 147 R CA 0.454 56.542 56.100 -0.020 0.000 1.196 147 R CB 1.092 31.385 30.300 -0.012 0.000 1.670 147 R HN -0.045 nan 8.270 nan 0.000 0.575 148 V N 3.513 123.355 119.914 -0.121 0.000 5.616 148 V HA -0.335 3.785 4.120 0.000 0.000 0.301 148 V C 1.270 177.287 176.094 -0.129 0.000 0.564 148 V CA 1.687 63.852 62.300 -0.225 0.000 0.653 148 V CB -2.343 29.181 31.823 -0.498 0.000 0.372 148 V HN 0.574 nan 8.190 nan 0.000 1.029 149 R N 0.991 121.441 120.500 -0.082 0.000 2.189 149 R HA 0.382 4.722 4.340 0.000 0.000 0.218 149 R C 0.930 177.215 176.300 -0.024 0.000 1.074 149 R CA 1.098 57.174 56.100 -0.040 0.000 0.991 149 R CB 0.162 30.442 30.300 -0.034 0.000 0.883 149 R HN 1.931 nan 8.270 nan 0.000 0.457 150 G N 0.349 109.130 108.800 -0.032 0.000 2.576 150 G HA2 0.006 3.966 3.960 0.000 0.000 0.686 150 G HA3 0.006 3.966 3.960 0.000 0.000 0.686 150 G C -1.201 173.679 174.900 -0.033 0.000 1.242 150 G CA -0.753 44.336 45.100 -0.019 0.000 0.819 150 G HN 0.112 nan 8.290 nan 0.000 0.655 151 L N 1.179 122.381 121.223 -0.035 0.000 2.401 151 L HA 0.320 4.660 4.340 0.000 0.000 0.263 151 L C -0.443 176.403 176.870 -0.040 0.000 1.004 151 L CA -0.878 53.931 54.840 -0.052 0.000 0.881 151 L CB 1.522 43.531 42.059 -0.083 0.000 1.219 151 L HN 0.545 nan 8.230 nan 0.000 0.441 152 D N 3.252 123.630 120.400 -0.035 0.000 2.750 152 D HA -0.006 4.634 4.640 0.000 0.000 0.225 152 D C 0.518 176.789 176.300 -0.048 0.000 1.067 152 D CA 0.485 54.462 54.000 -0.039 0.000 1.223 152 D CB -0.119 40.663 40.800 -0.030 0.000 1.143 152 D HN 0.366 nan 8.370 nan 0.000 0.460 153 I N 0.771 121.310 120.570 -0.052 0.000 2.710 153 I HA -0.058 4.113 4.170 0.000 0.000 0.286 153 I C 0.031 176.117 176.117 -0.052 0.000 1.181 153 I CA 0.462 61.729 61.300 -0.054 0.000 1.430 153 I CB 0.549 38.520 38.000 -0.049 0.000 1.367 153 I HN 0.082 nan 8.210 nan 0.000 0.577 154 T N 8.262 122.794 114.554 -0.036 0.000 2.758 154 T HA 0.450 4.801 4.350 0.000 0.000 0.285 154 T C -0.208 174.500 174.700 0.014 0.000 0.981 154 T CA -0.378 61.714 62.100 -0.012 0.000 0.965 154 T CB 0.872 69.742 68.868 0.004 0.000 0.927 154 T HN 0.233 nan 8.240 nan 0.000 0.448 155 I N 3.276 123.879 120.570 0.055 0.000 2.395 155 I HA 0.263 4.433 4.170 0.000 0.000 0.289 155 I C 0.821 176.994 176.117 0.094 0.000 1.023 155 I CA 0.167 61.536 61.300 0.115 0.000 1.350 155 I CB 1.137 39.265 38.000 0.213 0.000 1.409 155 I HN 0.571 nan 8.210 nan 0.000 0.507 156 T N 4.579 119.176 114.554 0.071 0.000 2.824 156 T HA 0.633 4.983 4.350 0.000 0.000 0.280 156 T C -0.238 174.485 174.700 0.039 0.000 0.995 156 T CA -0.583 61.544 62.100 0.045 0.000 1.009 156 T CB 1.166 70.046 68.868 0.019 0.000 0.955 156 T HN 0.670 nan 8.240 nan 0.000 0.452 157 T N 0.764 115.344 114.554 0.043 0.000 3.435 157 T HA 0.270 4.620 4.350 0.000 0.000 0.344 157 T C 1.243 175.975 174.700 0.053 0.000 1.211 157 T CA -0.173 61.954 62.100 0.045 0.000 1.104 157 T CB 1.523 70.426 68.868 0.059 0.000 1.196 157 T HN 0.588 nan 8.240 nan 0.000 0.471 158 T N 3.882 118.466 114.554 0.050 0.000 2.620 158 T HA -0.184 4.166 4.350 0.000 0.000 0.267 158 T C 2.083 176.820 174.700 0.062 0.000 1.044 158 T CA 3.617 65.748 62.100 0.053 0.000 1.161 158 T CB -1.031 67.865 68.868 0.047 0.000 0.862 158 T HN 2.142 nan 8.240 nan 0.000 0.438 159 A N 0.415 123.276 122.820 0.069 0.000 4.176 159 A HA -0.402 3.918 4.320 0.000 0.000 0.267 159 A C 1.515 179.141 177.584 0.070 0.000 0.896 159 A CA 2.951 55.031 52.037 0.071 0.000 1.058 159 A CB -2.315 16.724 19.000 0.066 0.000 1.051 159 A HN 0.865 nan 8.150 nan 0.000 0.794 160 K N -2.934 117.512 120.400 0.077 0.000 4.812 160 K HA -0.376 3.945 4.320 0.000 0.000 0.358 160 K C 0.633 177.272 176.600 0.065 0.000 0.655 160 K CA 2.264 58.600 56.287 0.082 0.000 1.499 160 K CB -1.873 30.699 32.500 0.120 0.000 1.398 160 K HN 2.031 nan 8.250 nan 0.000 0.574 161 S N -1.352 114.371 115.700 0.039 0.000 2.607 161 S HA 0.329 4.799 4.470 0.000 0.000 0.273 161 S C 0.218 174.813 174.600 -0.008 0.000 1.148 161 S CA -0.249 57.964 58.200 0.021 0.000 0.833 161 S CB 2.325 65.547 63.200 0.036 0.000 1.130 161 S HN 0.120 nan 8.310 nan 0.000 0.470 162 D N 0.625 121.021 120.400 -0.007 0.000 2.123 162 D HA -0.172 4.468 4.640 0.000 0.000 0.196 162 D C 1.606 177.865 176.300 -0.068 0.000 0.992 162 D CA 2.065 56.046 54.000 -0.031 0.000 0.833 162 D CB 0.024 40.801 40.800 -0.038 0.000 0.954 162 D HN 0.648 nan 8.370 nan 0.000 0.455 163 E N 0.537 120.694 120.200 -0.072 0.000 2.015 163 E HA -0.217 4.133 4.350 0.000 0.000 0.191 163 E C 2.010 178.445 176.600 -0.276 0.000 0.991 163 E CA 1.796 58.137 56.400 -0.098 0.000 0.802 163 E CB -0.378 29.332 29.700 0.017 0.000 0.759 163 E HN 0.554 nan 8.360 nan 0.000 0.447 164 E N -0.670 119.222 120.200 -0.513 0.000 2.150 164 E HA -0.103 4.247 4.350 0.000 0.000 0.193 164 E C 2.087 178.486 176.600 -0.336 0.000 0.985 164 E CA 1.133 57.021 56.400 -0.853 0.000 0.814 164 E CB -0.519 28.366 29.700 -1.359 0.000 0.752 164 E HN 0.310 nan 8.360 nan 0.000 0.466 165 G N 0.909 109.615 108.800 -0.156 0.000 2.470 165 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 165 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 165 G C 1.649 176.559 174.900 0.017 0.000 1.121 165 G CA 0.432 45.522 45.100 -0.018 0.000 0.766 165 G HN 0.100 nan 8.290 nan 0.000 0.553 166 R N 0.064 120.539 120.500 -0.041 0.000 2.237 166 R HA 0.389 4.729 4.340 0.000 0.000 0.195 166 R C 2.626 178.873 176.300 -0.087 0.000 0.956 166 R CA 0.745 56.817 56.100 -0.048 0.000 1.029 166 R CB -0.483 29.756 30.300 -0.102 0.000 0.972 166 R HN 0.227 nan 8.270 nan 0.000 0.493 167 A N 0.642 123.389 122.820 -0.122 0.000 2.066 167 A HA -0.061 4.260 4.320 0.000 0.000 0.218 167 A C 1.835 179.381 177.584 -0.064 0.000 1.157 167 A CA 0.739 52.718 52.037 -0.096 0.000 0.670 167 A CB -0.406 18.521 19.000 -0.122 0.000 0.804 167 A HN 0.249 nan 8.150 nan 0.000 0.453 168 L N -0.556 120.639 121.223 -0.046 0.000 2.261 168 L HA -0.072 4.268 4.340 0.000 0.000 0.216 168 L C 1.822 178.691 176.870 -0.002 0.000 1.114 168 L CA 1.556 56.417 54.840 0.036 0.000 0.777 168 L CB -0.286 41.813 42.059 0.067 0.000 0.910 168 L HN 0.400 nan 8.230 nan 0.000 0.440 169 L N -0.949 120.189 121.223 -0.141 0.000 2.509 169 L HA 0.127 4.467 4.340 0.000 0.000 0.222 169 L C 2.231 178.762 176.870 -0.565 0.000 1.123 169 L CA 0.526 55.082 54.840 -0.472 0.000 0.856 169 L CB -0.564 41.292 42.059 -0.339 0.000 0.985 169 L HN 0.285 nan 8.230 nan 0.000 0.456 170 A N 0.032 122.701 122.820 -0.252 0.000 2.252 170 A HA 0.228 4.548 4.320 0.000 0.000 0.207 170 A C 2.140 179.621 177.584 -0.172 0.000 1.194 170 A CA 0.977 52.883 52.037 -0.218 0.000 0.809 170 A CB -0.340 18.583 19.000 -0.128 0.000 0.814 170 A HN 0.331 nan 8.150 nan 0.000 0.482 171 A N -0.892 121.904 122.820 -0.040 0.000 2.195 171 A HA 0.396 4.716 4.320 0.000 0.000 0.210 171 A C 1.035 178.766 177.584 0.246 0.000 1.165 171 A CA 0.900 53.019 52.037 0.136 0.000 0.806 171 A CB -0.317 18.902 19.000 0.365 0.000 0.847 171 A HN 1.106 nan 8.150 nan 0.000 0.482 172 F N -1.526 118.454 119.950 0.049 0.000 2.859 172 F HA 0.252 4.780 4.527 0.000 0.000 0.324 172 F C 0.655 176.514 175.800 0.098 0.000 1.158 172 F CA -0.120 57.973 58.000 0.154 0.000 1.147 172 F CB -0.086 39.056 39.000 0.236 0.000 1.137 172 F HN 0.141 nan 8.300 nan 0.000 0.516 173 D N 0.880 121.045 120.400 -0.391 0.000 2.363 173 D HA -0.157 4.484 4.640 0.000 0.000 0.226 173 D C 1.395 177.649 176.300 -0.077 0.000 1.020 173 D CA 0.270 54.152 54.000 -0.196 0.000 0.892 173 D CB -0.585 40.059 40.800 -0.259 0.000 0.900 173 D HN 0.426 nan 8.370 nan 0.000 0.531 174 F N 1.684 121.688 119.950 0.090 0.000 2.106 174 F HA -0.190 4.338 4.527 0.000 0.000 0.299 174 F C -0.273 175.594 175.800 0.111 0.000 1.082 174 F CA 1.282 59.339 58.000 0.095 0.000 1.244 174 F CB -1.891 37.169 39.000 0.100 0.000 0.997 174 F HN 0.181 nan 8.300 nan 0.000 0.486 175 P HA -0.166 nan 4.420 nan 0.000 0.218 175 P C 1.208 178.559 177.300 0.085 0.000 1.148 175 P CA 1.510 64.725 63.100 0.193 0.000 0.822 175 P CB -0.177 31.443 31.700 -0.132 0.000 0.784 176 F N -0.990 119.087 119.950 0.213 0.000 2.746 176 F HA 0.235 4.763 4.527 0.000 0.000 0.297 176 F C 1.341 177.165 175.800 0.039 0.000 1.113 176 F CA -0.156 57.922 58.000 0.129 0.000 1.367 176 F CB -0.352 38.724 39.000 0.125 0.000 1.111 176 F HN -0.122 nan 8.300 nan 0.000 0.590 177 R N 0.633 121.231 120.500 0.163 0.000 3.886 177 R HA -0.230 4.110 4.340 0.000 0.000 0.485 177 R C -0.034 176.297 176.300 0.052 0.000 0.294 177 R CA 0.284 56.431 56.100 0.077 0.000 1.518 177 R CB -0.873 29.434 30.300 0.012 0.000 1.161 177 R HN 0.239 nan 8.270 nan 0.000 0.516 178 K N 0.000 120.420 120.400 0.033 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.291 56.287 0.006 0.000 0.838 178 K CB 0.000 32.512 32.500 0.019 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543