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 2gb7_1_B DATA FIRST_RESID 3 DATA SEQUENCE RLSPGEFKTL ISKERKSHFI TPFALVYKTF CDLGYDQKNS DYFLNNPSEY DATA SEQUENCE IIAMRKNCWK EFEPFEKEFT TRMLSYLIDE ERIKDMSPYD AIRDFTMEYP DATA SEQUENCE THIYDLALSN TQSRRSRAGK EFESILELLM MGAGIPVDVQ GAIXXXXXXX DATA SEQUENCE XQIGKLVDLV MPGVVQYTSN KRNTMLISAK TTLRERWQEV PEEVNRTGIR DATA SEQUENCE EMYLATLDDS FSEETINILY EANVVVVTTV ENKNFKYKNN NRVLTFEDML DATA SEQUENCE QSAMELSRKW NNVSYTDSEK EEIQQSILKQ IEKYSDFPYV VNYYRNRLSA DATA SEQUENCE LFD 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.328 176.300 0.047 0.000 0.893 3 R CA 0.000 56.121 56.100 0.035 0.000 0.921 3 R CB 0.000 30.330 30.300 0.050 0.000 0.687 4 L N 3.365 124.597 121.223 0.014 0.000 2.410 4 L HA 0.155 4.491 4.340 -0.007 0.000 0.273 4 L C 1.242 178.240 176.870 0.215 0.000 1.144 4 L CA 0.181 55.065 54.840 0.073 0.000 0.863 4 L CB 1.011 43.096 42.059 0.042 0.000 1.140 4 L HN 0.622 nan 8.230 nan 0.000 0.463 5 S N 3.511 119.340 115.700 0.215 0.000 2.593 5 S HA 0.260 4.726 4.470 -0.007 0.000 0.269 5 S C -1.770 172.952 174.600 0.203 0.000 1.334 5 S CA -1.112 57.227 58.200 0.232 0.000 1.015 5 S CB 1.118 64.387 63.200 0.115 0.000 0.912 5 S HN 0.399 nan 8.310 nan 0.000 0.541 6 P HA 0.017 nan 4.420 nan 0.000 0.215 6 P C 1.657 178.979 177.300 0.036 0.000 1.153 6 P CA 1.659 64.634 63.100 -0.208 0.000 0.853 6 P CB -0.438 31.097 31.700 -0.274 0.000 0.788 7 G N -0.237 108.585 108.800 0.038 0.000 2.408 7 G HA2 -0.224 3.733 3.960 -0.007 0.000 0.217 7 G HA3 -0.224 3.733 3.960 -0.007 0.000 0.217 7 G C 1.448 176.391 174.900 0.073 0.000 1.150 7 G CA 0.524 45.652 45.100 0.047 0.000 0.776 7 G HN 0.269 nan 8.290 nan 0.000 0.542 8 E N -0.556 119.706 120.200 0.103 0.000 2.106 8 E HA -0.067 4.279 4.350 -0.007 0.000 0.192 8 E C 2.028 178.725 176.600 0.160 0.000 0.984 8 E CA 0.554 57.021 56.400 0.111 0.000 0.806 8 E CB -0.194 29.573 29.700 0.112 0.000 0.750 8 E HN 0.378 nan 8.360 nan 0.000 0.458 9 F N 1.991 121.959 119.950 0.030 0.000 2.146 9 F HA -0.117 4.406 4.527 -0.007 0.000 0.298 9 F C 1.767 177.565 175.800 -0.003 0.000 1.096 9 F CA 1.370 59.383 58.000 0.022 0.000 1.275 9 F CB -0.035 39.046 39.000 0.135 0.000 1.008 9 F HN -0.188 nan 8.300 nan 0.000 0.480 10 K N -0.742 119.668 120.400 0.018 0.000 2.063 10 K HA -0.157 4.160 4.320 -0.007 0.000 0.208 10 K C 1.973 178.532 176.600 -0.068 0.000 1.048 10 K CA 2.015 58.255 56.287 -0.079 0.000 0.928 10 K CB -0.606 31.883 32.500 -0.019 0.000 0.713 10 K HN 0.219 nan 8.250 nan 0.000 0.442 11 T N 1.895 116.437 114.554 -0.020 0.000 2.777 11 T HA -0.123 4.223 4.350 -0.007 0.000 0.266 11 T C 1.738 176.420 174.700 -0.030 0.000 1.040 11 T CA 1.023 63.116 62.100 -0.012 0.000 1.141 11 T CB -0.191 68.683 68.868 0.009 0.000 0.868 11 T HN 0.107 nan 8.240 nan 0.000 0.444 12 L N 1.075 122.263 121.223 -0.059 0.000 2.046 12 L HA 0.036 4.372 4.340 -0.007 0.000 0.208 12 L C 2.119 178.923 176.870 -0.110 0.000 1.077 12 L CA 1.548 56.322 54.840 -0.110 0.000 0.747 12 L CB -0.634 41.309 42.059 -0.194 0.000 0.896 12 L HN 0.257 nan 8.230 nan 0.000 0.432 13 I N -1.025 119.433 120.570 -0.186 0.000 2.226 13 I HA -0.305 3.861 4.170 -0.007 0.000 0.245 13 I C 2.403 178.578 176.117 0.097 0.000 1.100 13 I CA 1.473 62.712 61.300 -0.101 0.000 1.374 13 I CB -0.443 37.396 38.000 -0.268 0.000 1.057 13 I HN 0.228 nan 8.210 nan 0.000 0.413 14 S N 0.235 115.950 115.700 0.024 0.000 2.368 14 S HA -0.218 4.248 4.470 -0.007 0.000 0.225 14 S C 2.005 176.650 174.600 0.075 0.000 1.030 14 S CA 1.314 59.541 58.200 0.044 0.000 0.999 14 S CB -0.206 63.001 63.200 0.010 0.000 0.844 14 S HN 0.346 nan 8.310 nan 0.000 0.459 15 K N 1.026 121.465 120.400 0.064 0.000 2.026 15 K HA -0.116 4.200 4.320 -0.007 0.000 0.208 15 K C 1.928 178.612 176.600 0.140 0.000 1.048 15 K CA 1.240 57.572 56.287 0.074 0.000 0.929 15 K CB -0.022 32.504 32.500 0.044 0.000 0.713 15 K HN 0.185 nan 8.250 nan 0.000 0.439 16 E N 0.356 120.687 120.200 0.219 0.000 2.107 16 E HA -0.174 4.172 4.350 -0.007 0.000 0.191 16 E C 2.117 179.045 176.600 0.546 0.000 0.982 16 E CA 0.784 57.440 56.400 0.426 0.000 0.809 16 E CB -0.110 29.875 29.700 0.474 0.000 0.756 16 E HN 0.312 nan 8.360 nan 0.000 0.459 17 R N 1.345 122.103 120.500 0.430 0.000 2.073 17 R HA -0.130 4.207 4.340 -0.007 0.000 0.234 17 R C 2.387 178.862 176.300 0.291 0.000 1.134 17 R CA 1.640 57.899 56.100 0.265 0.000 0.952 17 R CB -0.052 30.242 30.300 -0.010 0.000 0.850 17 R HN -0.031 nan 8.270 nan 0.000 0.433 18 K N -0.238 120.266 120.400 0.173 0.000 2.063 18 K HA -0.098 4.218 4.320 -0.007 0.000 0.208 18 K C 1.854 178.520 176.600 0.110 0.000 1.048 18 K CA 1.896 58.256 56.287 0.122 0.000 0.928 18 K CB 0.010 32.553 32.500 0.071 0.000 0.713 18 K HN 0.112 nan 8.250 nan 0.000 0.442 19 S N -0.348 115.399 115.700 0.078 0.000 2.406 19 S HA -0.060 4.407 4.470 -0.007 0.000 0.228 19 S C 1.403 175.889 174.600 -0.189 0.000 1.020 19 S CA 0.653 58.796 58.200 -0.095 0.000 0.965 19 S CB -0.131 62.935 63.200 -0.223 0.000 0.798 19 S HN 0.425 nan 8.310 nan 0.000 0.488 20 H N -1.526 117.657 119.070 0.189 0.000 2.855 20 H HA 0.333 4.885 4.556 -0.006 0.000 0.259 20 H C -0.530 174.797 175.328 -0.002 0.000 0.972 20 H CA -0.037 56.099 56.048 0.147 0.000 1.213 20 H CB 0.326 30.195 29.762 0.179 0.000 1.451 20 H HN 0.299 nan 8.280 nan 0.000 0.484 21 F N 2.220 122.282 119.950 0.186 0.000 2.420 21 F HA 0.251 4.774 4.527 -0.006 0.000 0.342 21 F C 0.999 176.805 175.800 0.010 0.000 1.113 21 F CA -1.091 56.936 58.000 0.045 0.000 1.059 21 F CB 1.154 40.196 39.000 0.069 0.000 1.128 21 F HN -0.089 nan 8.300 nan 0.000 0.475 22 I N -0.045 120.592 120.570 0.112 0.000 2.882 22 I HA 0.332 4.498 4.170 -0.007 0.000 0.286 22 I C 0.602 176.819 176.117 0.167 0.000 1.139 22 I CA -0.706 60.666 61.300 0.120 0.000 1.379 22 I CB 0.731 38.777 38.000 0.076 0.000 1.410 22 I HN 0.638 nan 8.210 nan 0.000 0.594 23 T N 1.307 115.959 114.554 0.163 0.000 2.856 23 T HA 0.224 4.570 4.350 -0.007 0.000 0.306 23 T C -1.687 173.097 174.700 0.141 0.000 1.062 23 T CA -1.002 61.190 62.100 0.153 0.000 1.083 23 T CB 0.731 69.705 68.868 0.177 0.000 0.984 23 T HN 0.541 nan 8.240 nan 0.000 0.542 24 P HA -0.088 nan 4.420 nan 0.000 0.215 24 P C 1.227 178.580 177.300 0.089 0.000 1.157 24 P CA 0.927 64.072 63.100 0.075 0.000 0.874 24 P CB -0.146 31.591 31.700 0.062 0.000 0.790 25 F N 0.367 120.319 119.950 0.003 0.000 2.134 25 F HA -0.148 4.376 4.527 -0.006 0.000 0.299 25 F C 2.200 177.956 175.800 -0.073 0.000 1.097 25 F CA 1.511 59.475 58.000 -0.060 0.000 1.264 25 F CB -0.832 38.110 39.000 -0.096 0.000 1.001 25 F HN -0.154 nan 8.300 nan 0.000 0.479 26 A N 0.226 123.139 122.820 0.155 0.000 1.908 26 A HA -0.207 4.109 4.320 -0.007 0.000 0.218 26 A C 2.090 179.746 177.584 0.119 0.000 1.181 26 A CA 1.869 54.046 52.037 0.234 0.000 0.627 26 A CB -1.238 17.978 19.000 0.360 0.000 0.818 26 A HN 0.506 nan 8.150 nan 0.000 0.445 27 L N -0.250 121.012 121.223 0.065 0.000 2.056 27 L HA -0.063 4.273 4.340 -0.007 0.000 0.207 27 L C 2.348 179.215 176.870 -0.004 0.000 1.078 27 L CA 1.823 56.693 54.840 0.050 0.000 0.749 27 L CB -0.555 41.545 42.059 0.068 0.000 0.901 27 L HN 0.130 nan 8.230 nan 0.000 0.433 28 V N -0.882 118.972 119.914 -0.100 0.000 2.343 28 V HA -0.329 3.787 4.120 -0.007 0.000 0.247 28 V C 2.314 178.294 176.094 -0.189 0.000 1.051 28 V CA 2.153 64.358 62.300 -0.159 0.000 1.036 28 V CB -0.923 30.744 31.823 -0.259 0.000 0.654 28 V HN 0.624 nan 8.190 nan 0.000 0.451 29 Y N 1.043 121.043 120.300 -0.501 0.000 2.181 29 Y HA -0.251 4.295 4.550 -0.007 0.000 0.288 29 Y C 2.659 178.551 175.900 -0.013 0.000 1.146 29 Y CA 2.302 60.176 58.100 -0.378 0.000 1.164 29 Y CB -0.147 37.992 38.460 -0.535 0.000 0.982 29 Y HN 0.133 nan 8.280 nan 0.000 0.515 30 K N -0.757 119.741 120.400 0.163 0.000 2.063 30 K HA -0.188 4.128 4.320 -0.007 0.000 0.208 30 K C 1.876 178.495 176.600 0.032 0.000 1.048 30 K CA 2.091 58.450 56.287 0.121 0.000 0.928 30 K CB -0.289 32.287 32.500 0.127 0.000 0.713 30 K HN 0.316 nan 8.250 nan 0.000 0.442 31 T N 0.661 115.236 114.554 0.035 0.000 2.737 31 T HA -0.123 4.223 4.350 -0.007 0.000 0.265 31 T C 1.386 176.131 174.700 0.076 0.000 1.038 31 T CA 1.244 63.370 62.100 0.042 0.000 1.144 31 T CB -0.405 68.494 68.868 0.051 0.000 0.866 31 T HN 0.274 nan 8.240 nan 0.000 0.434 32 F N 1.553 121.454 119.950 -0.082 0.000 2.063 32 F HA -0.263 4.260 4.527 -0.007 0.000 0.298 32 F C 2.433 178.160 175.800 -0.122 0.000 1.109 32 F CA 1.234 59.217 58.000 -0.028 0.000 1.212 32 F CB -0.618 38.244 39.000 -0.230 0.000 0.973 32 F HN 0.183 nan 8.300 nan 0.000 0.480 33 C N 0.102 119.347 119.300 -0.091 0.000 2.457 33 C HA -0.127 4.329 4.460 -0.007 0.000 0.278 33 C C 2.420 177.313 174.990 -0.162 0.000 1.309 33 C CA 0.925 59.837 59.018 -0.177 0.000 1.735 33 C CB -1.125 26.521 27.740 -0.157 0.000 1.992 33 C HN 0.481 nan 8.230 nan 0.000 0.493 34 D N 1.055 121.390 120.400 -0.108 0.000 2.144 34 D HA -0.065 4.571 4.640 -0.007 0.000 0.199 34 D C 1.777 177.972 176.300 -0.176 0.000 0.984 34 D CA 1.084 55.022 54.000 -0.103 0.000 0.834 34 D CB -0.323 40.444 40.800 -0.054 0.000 0.955 34 D HN 0.452 nan 8.370 nan 0.000 0.465 35 L N -0.816 120.256 121.223 -0.252 0.000 2.591 35 L HA 0.185 4.521 4.340 -0.007 0.000 0.228 35 L C 1.481 177.940 176.870 -0.685 0.000 1.133 35 L CA 0.365 54.942 54.840 -0.439 0.000 0.880 35 L CB -0.016 41.764 42.059 -0.465 0.000 1.033 35 L HN 0.119 nan 8.230 nan 0.000 0.450 36 G N -1.175 107.305 108.800 -0.533 0.000 2.159 36 G HA2 -0.349 3.607 3.960 -0.007 0.000 0.256 36 G HA3 -0.349 3.607 3.960 -0.007 0.000 0.256 36 G C 0.448 175.003 174.900 -0.575 0.000 0.977 36 G CA 0.198 45.009 45.100 -0.482 0.000 0.652 36 G HN 0.293 nan 8.290 nan 0.000 0.531 37 Y N 1.638 121.560 120.300 -0.630 0.000 2.497 37 Y HA 0.010 4.556 4.550 -0.007 0.000 0.292 37 Y C 2.446 177.864 175.900 -0.805 0.000 1.137 37 Y CA 1.187 58.787 58.100 -0.834 0.000 1.285 37 Y CB -0.073 37.709 38.460 -1.130 0.000 0.991 37 Y HN 0.522 nan 8.280 nan 0.000 0.556 38 D N -0.931 119.086 120.400 -0.639 0.000 2.378 38 D HA -0.115 4.521 4.640 -0.007 0.000 0.227 38 D C 1.082 177.450 176.300 0.114 0.000 1.012 38 D CA 0.668 54.533 54.000 -0.224 0.000 0.905 38 D CB -0.027 40.699 40.800 -0.124 0.000 0.895 38 D HN 0.273 nan 8.370 nan 0.000 0.532 39 Q N -0.328 119.470 119.800 -0.004 0.000 2.189 39 Q HA 0.141 4.477 4.340 -0.007 0.000 0.223 39 Q C 0.047 176.074 176.000 0.046 0.000 0.828 39 Q CA -0.004 55.827 55.803 0.045 0.000 0.967 39 Q CB 0.969 29.688 28.738 -0.031 0.000 1.139 39 Q HN 0.172 nan 8.270 nan 0.000 0.497 40 K N 2.658 123.088 120.400 0.049 0.000 2.218 40 K HA 0.149 4.465 4.320 -0.007 0.000 0.276 40 K C 0.516 177.282 176.600 0.278 0.000 1.022 40 K CA -0.361 55.938 56.287 0.020 0.000 0.946 40 K CB 0.637 32.939 32.500 -0.330 0.000 1.000 40 K HN 0.150 nan 8.250 nan 0.000 0.468 41 N N -0.394 118.431 118.700 0.209 0.000 2.347 41 N HA -0.036 4.700 4.740 -0.007 0.000 0.253 41 N C 0.760 176.501 175.510 0.385 0.000 1.274 41 N CA 0.028 53.232 53.050 0.257 0.000 0.941 41 N CB 0.291 38.873 38.487 0.157 0.000 1.200 41 N HN 0.434 nan 8.380 nan 0.000 0.514 42 S N -0.973 114.909 115.700 0.303 0.000 2.382 42 S HA -0.166 4.300 4.470 -0.007 0.000 0.228 42 S C 0.971 175.730 174.600 0.264 0.000 1.027 42 S CA 1.071 59.457 58.200 0.310 0.000 0.991 42 S CB -0.434 62.869 63.200 0.172 0.000 0.823 42 S HN 0.573 nan 8.310 nan 0.000 0.469 43 D N 0.733 121.241 120.400 0.179 0.000 2.149 43 D HA -0.108 4.528 4.640 -0.007 0.000 0.198 43 D C 1.525 177.872 176.300 0.079 0.000 0.990 43 D CA 1.241 55.308 54.000 0.112 0.000 0.839 43 D CB -0.569 40.283 40.800 0.087 0.000 0.948 43 D HN 0.610 nan 8.370 nan 0.000 0.460 44 Y N 0.422 120.717 120.300 -0.009 0.000 2.128 44 Y HA -0.280 4.266 4.550 -0.007 0.000 0.284 44 Y C 1.953 177.705 175.900 -0.246 0.000 1.154 44 Y CA 1.625 59.621 58.100 -0.174 0.000 1.149 44 Y CB -0.611 37.644 38.460 -0.341 0.000 0.976 44 Y HN -0.107 nan 8.280 nan 0.000 0.505 45 F N -0.987 118.867 119.950 -0.160 0.000 2.259 45 F HA -0.119 4.404 4.527 -0.007 0.000 0.298 45 F C 2.138 177.795 175.800 -0.239 0.000 1.088 45 F CA 0.932 58.753 58.000 -0.298 0.000 1.358 45 F CB -0.790 38.112 39.000 -0.163 0.000 1.040 45 F HN 0.164 nan 8.300 nan 0.000 0.505 46 L N 0.460 121.707 121.223 0.040 0.000 2.093 46 L HA -0.151 4.185 4.340 -0.007 0.000 0.208 46 L C 1.807 178.653 176.870 -0.040 0.000 1.085 46 L CA 1.873 56.723 54.840 0.015 0.000 0.755 46 L CB -0.844 41.239 42.059 0.041 0.000 0.904 46 L HN 0.011 nan 8.230 nan 0.000 0.435 47 N N -0.552 118.084 118.700 -0.108 0.000 2.409 47 N HA 0.040 4.776 4.740 -0.007 0.000 0.174 47 N C 0.354 175.769 175.510 -0.158 0.000 1.037 47 N CA 0.605 53.593 53.050 -0.104 0.000 0.898 47 N CB -0.017 38.421 38.487 -0.082 0.000 1.010 47 N HN 0.467 nan 8.380 nan 0.000 0.445 48 N N 0.803 119.303 118.700 -0.334 0.000 2.497 48 N HA 0.152 4.888 4.740 -0.007 0.000 0.284 48 N C -1.938 173.415 175.510 -0.262 0.000 1.459 48 N CA -0.793 52.042 53.050 -0.358 0.000 0.899 48 N CB 1.574 39.649 38.487 -0.686 0.000 1.316 48 N HN 0.181 nan 8.380 nan 0.000 0.500 49 P HA -0.051 nan 4.420 nan 0.000 0.216 49 P C 1.396 178.722 177.300 0.044 0.000 1.153 49 P CA 1.212 64.307 63.100 -0.008 0.000 0.848 49 P CB 0.347 32.082 31.700 0.058 0.000 0.787 50 S N 0.319 116.076 115.700 0.095 0.000 2.368 50 S HA -0.152 4.314 4.470 -0.007 0.000 0.225 50 S C 1.884 176.520 174.600 0.059 0.000 1.030 50 S CA 1.520 59.796 58.200 0.128 0.000 0.999 50 S CB -0.781 62.546 63.200 0.212 0.000 0.844 50 S HN 0.221 nan 8.310 nan 0.000 0.459 51 E N 0.434 120.664 120.200 0.050 0.000 2.077 51 E HA -0.140 4.207 4.350 -0.007 0.000 0.193 51 E C 1.768 178.404 176.600 0.060 0.000 0.989 51 E CA 1.195 57.629 56.400 0.055 0.000 0.800 51 E CB -0.441 29.297 29.700 0.064 0.000 0.746 51 E HN 0.719 nan 8.360 nan 0.000 0.452 52 Y N 0.876 121.125 120.300 -0.085 0.000 2.145 52 Y HA -0.213 4.334 4.550 -0.006 0.000 0.286 52 Y C 1.881 177.701 175.900 -0.133 0.000 1.145 52 Y CA 1.564 59.563 58.100 -0.168 0.000 1.148 52 Y CB -0.279 38.011 38.460 -0.284 0.000 0.981 52 Y HN -0.024 nan 8.280 nan 0.000 0.507 53 I N 0.050 120.449 120.570 -0.285 0.000 2.163 53 I HA -0.333 3.833 4.170 -0.007 0.000 0.243 53 I C 2.204 178.184 176.117 -0.228 0.000 1.085 53 I CA 1.118 62.212 61.300 -0.343 0.000 1.347 53 I CB -0.418 37.434 38.000 -0.247 0.000 1.044 53 I HN 0.298 nan 8.210 nan 0.000 0.408 54 I N 0.909 121.408 120.570 -0.117 0.000 2.252 54 I HA -0.241 3.925 4.170 -0.007 0.000 0.245 54 I C 2.834 178.916 176.117 -0.059 0.000 1.102 54 I CA 1.649 62.912 61.300 -0.063 0.000 1.385 54 I CB -1.538 36.453 38.000 -0.014 0.000 1.064 54 I HN 0.187 nan 8.210 nan 0.000 0.414 55 A N 0.658 123.446 122.820 -0.053 0.000 1.902 55 A HA -0.183 4.133 4.320 -0.007 0.000 0.217 55 A C 2.331 179.902 177.584 -0.023 0.000 1.181 55 A CA 1.327 53.368 52.037 0.006 0.000 0.623 55 A CB -0.413 18.656 19.000 0.114 0.000 0.818 55 A HN 0.236 nan 8.150 nan 0.000 0.443 56 M N -0.619 118.881 119.600 -0.167 0.000 2.086 56 M HA -0.118 4.358 4.480 -0.007 0.000 0.261 56 M C 2.260 178.526 176.300 -0.058 0.000 1.067 56 M CA 1.398 56.603 55.300 -0.158 0.000 1.116 56 M CB -1.180 31.172 32.600 -0.412 0.000 1.348 56 M HN 0.359 nan 8.290 nan 0.000 0.407 57 R N 0.502 120.960 120.500 -0.071 0.000 2.080 57 R HA -0.136 4.200 4.340 -0.007 0.000 0.236 57 R C 2.192 178.523 176.300 0.052 0.000 1.137 57 R CA 1.424 57.511 56.100 -0.022 0.000 0.943 57 R CB -0.635 29.621 30.300 -0.074 0.000 0.846 57 R HN 0.455 nan 8.270 nan 0.000 0.431 58 K N 0.282 120.707 120.400 0.043 0.000 2.032 58 K HA -0.093 4.223 4.320 -0.007 0.000 0.209 58 K C 1.947 178.635 176.600 0.147 0.000 1.048 58 K CA 1.361 57.709 56.287 0.101 0.000 0.927 58 K CB -0.124 32.413 32.500 0.061 0.000 0.712 58 K HN 0.235 nan 8.250 nan 0.000 0.441 59 N N 0.508 119.266 118.700 0.097 0.000 2.216 59 N HA -0.124 4.612 4.740 -0.007 0.000 0.183 59 N C 1.946 177.525 175.510 0.114 0.000 1.017 59 N CA 1.027 54.131 53.050 0.090 0.000 0.861 59 N CB -0.298 38.222 38.487 0.055 0.000 0.986 59 N HN 0.219 nan 8.380 nan 0.000 0.428 60 C N 0.564 119.938 119.300 0.123 0.000 2.398 60 C HA -0.130 4.326 4.460 -0.007 0.000 0.276 60 C C 2.495 177.641 174.990 0.259 0.000 1.222 60 C CA 0.262 59.371 59.018 0.153 0.000 1.746 60 C CB -1.333 26.479 27.740 0.120 0.000 2.039 60 C HN 0.619 nan 8.230 nan 0.000 0.470 61 W N 1.468 122.815 121.300 0.079 0.000 2.418 61 W HA -0.112 4.545 4.660 -0.006 0.000 0.292 61 W C 2.517 179.133 176.519 0.162 0.000 1.213 61 W CA 1.493 58.923 57.345 0.140 0.000 1.283 61 W CB -0.415 29.097 29.460 0.085 0.000 1.119 61 W HN 0.367 nan 8.180 nan 0.000 0.542 62 K N 0.874 121.378 120.400 0.174 0.000 2.103 62 K HA -0.289 4.027 4.320 -0.007 0.000 0.207 62 K C 2.002 178.598 176.600 -0.008 0.000 1.048 62 K CA 2.100 58.419 56.287 0.053 0.000 0.930 62 K CB -0.362 32.187 32.500 0.082 0.000 0.716 62 K HN 0.191 nan 8.250 nan 0.000 0.444 63 E N -0.554 119.666 120.200 0.034 0.000 2.051 63 E HA -0.169 4.177 4.350 -0.007 0.000 0.189 63 E C 1.880 178.488 176.600 0.014 0.000 0.979 63 E CA 0.771 57.183 56.400 0.021 0.000 0.803 63 E CB -0.218 29.504 29.700 0.035 0.000 0.761 63 E HN 0.336 nan 8.360 nan 0.000 0.451 64 F N 1.722 121.605 119.950 -0.112 0.000 2.113 64 F HA -0.129 4.395 4.527 -0.005 0.000 0.297 64 F C 2.264 177.947 175.800 -0.194 0.000 1.103 64 F CA 1.775 59.714 58.000 -0.101 0.000 1.248 64 F CB -0.160 38.791 39.000 -0.082 0.000 0.999 64 F HN 0.033 nan 8.300 nan 0.000 0.475 65 E N 0.720 120.587 120.200 -0.554 0.000 2.051 65 E HA -0.127 4.219 4.350 -0.007 0.000 0.192 65 E C -0.372 175.994 176.600 -0.391 0.000 0.991 65 E CA 1.552 57.523 56.400 -0.714 0.000 0.799 65 E CB -1.649 27.457 29.700 -0.991 0.000 0.748 65 E HN 0.247 nan 8.360 nan 0.000 0.449 66 P HA -0.108 nan 4.420 nan 0.000 0.216 66 P C 1.280 178.508 177.300 -0.119 0.000 1.150 66 P CA 1.003 64.023 63.100 -0.133 0.000 0.837 66 P CB -0.203 31.453 31.700 -0.072 0.000 0.786 67 F N 0.773 120.552 119.950 -0.286 0.000 2.146 67 F HA -0.124 4.400 4.527 -0.006 0.000 0.298 67 F C 2.341 177.982 175.800 -0.265 0.000 1.096 67 F CA 1.459 59.284 58.000 -0.291 0.000 1.275 67 F CB -0.342 38.452 39.000 -0.342 0.000 1.008 67 F HN -0.116 nan 8.300 nan 0.000 0.480 68 E N 0.450 120.502 120.200 -0.247 0.000 2.110 68 E HA -0.281 4.065 4.350 -0.007 0.000 0.193 68 E C 2.311 178.897 176.600 -0.023 0.000 0.988 68 E CA 1.226 57.539 56.400 -0.145 0.000 0.804 68 E CB -0.205 29.152 29.700 -0.572 0.000 0.745 68 E HN 0.402 nan 8.360 nan 0.000 0.458 69 K N 0.657 120.990 120.400 -0.111 0.000 2.026 69 K HA -0.210 4.106 4.320 -0.007 0.000 0.208 69 K C 2.153 178.711 176.600 -0.071 0.000 1.048 69 K CA 1.937 58.189 56.287 -0.058 0.000 0.929 69 K CB -0.130 32.329 32.500 -0.068 0.000 0.713 69 K HN 0.249 nan 8.250 nan 0.000 0.439 70 E N -0.318 119.794 120.200 -0.146 0.000 2.110 70 E HA -0.222 4.124 4.350 -0.007 0.000 0.193 70 E C 2.027 178.508 176.600 -0.197 0.000 0.988 70 E CA 1.013 57.294 56.400 -0.197 0.000 0.804 70 E CB -0.618 28.918 29.700 -0.275 0.000 0.745 70 E HN 0.332 nan 8.360 nan 0.000 0.458 71 F N 2.757 122.488 119.950 -0.366 0.000 2.102 71 F HA -0.165 4.358 4.527 -0.006 0.000 0.298 71 F C 2.213 177.970 175.800 -0.071 0.000 1.105 71 F CA 2.160 60.014 58.000 -0.243 0.000 1.239 71 F CB -0.552 38.389 39.000 -0.099 0.000 0.991 71 F HN -0.090 nan 8.300 nan 0.000 0.474 72 T N -0.454 114.103 114.554 0.005 0.000 2.684 72 T HA -0.203 4.144 4.350 -0.007 0.000 0.267 72 T C 1.883 176.534 174.700 -0.081 0.000 1.036 72 T CA 2.179 64.254 62.100 -0.041 0.000 1.148 72 T CB -0.787 68.128 68.868 0.077 0.000 0.863 72 T HN 0.316 nan 8.240 nan 0.000 0.436 73 T N 1.348 115.859 114.554 -0.072 0.000 2.720 73 T HA -0.113 4.233 4.350 -0.007 0.000 0.268 73 T C 2.058 176.700 174.700 -0.097 0.000 1.037 73 T CA 1.294 63.351 62.100 -0.072 0.000 1.144 73 T CB -0.187 68.630 68.868 -0.085 0.000 0.864 73 T HN 0.310 nan 8.240 nan 0.000 0.444 74 R N 0.147 120.553 120.500 -0.156 0.000 2.081 74 R HA -0.039 4.298 4.340 -0.007 0.000 0.235 74 R C 2.408 178.688 176.300 -0.033 0.000 1.131 74 R CA 1.235 57.246 56.100 -0.147 0.000 0.960 74 R CB -0.181 30.001 30.300 -0.198 0.000 0.856 74 R HN 0.225 nan 8.270 nan 0.000 0.436 75 M N 0.460 119.977 119.600 -0.139 0.000 2.080 75 M HA -0.167 4.309 4.480 -0.007 0.000 0.260 75 M C 2.271 178.781 176.300 0.350 0.000 1.068 75 M CA 1.539 56.870 55.300 0.051 0.000 1.109 75 M CB -0.906 31.501 32.600 -0.321 0.000 1.342 75 M HN 0.236 nan 8.290 nan 0.000 0.405 76 L N -0.455 120.890 121.223 0.205 0.000 2.191 76 L HA -0.181 4.155 4.340 -0.007 0.000 0.212 76 L C 2.244 179.172 176.870 0.097 0.000 1.103 76 L CA 0.789 55.757 54.840 0.212 0.000 0.769 76 L CB -0.579 41.595 42.059 0.193 0.000 0.908 76 L HN 0.278 nan 8.230 nan 0.000 0.438 77 S N -1.595 114.117 115.700 0.020 0.000 2.481 77 S HA -0.095 4.371 4.470 -0.007 0.000 0.231 77 S C 1.584 176.108 174.600 -0.126 0.000 0.996 77 S CA 0.444 58.584 58.200 -0.101 0.000 0.942 77 S CB -0.247 62.853 63.200 -0.168 0.000 0.768 77 S HN 0.380 nan 8.310 nan 0.000 0.520 78 Y N 1.319 121.581 120.300 -0.064 0.000 2.574 78 Y HA 0.098 4.645 4.550 -0.005 0.000 0.294 78 Y C 1.557 177.330 175.900 -0.211 0.000 1.142 78 Y CA 0.639 58.695 58.100 -0.074 0.000 1.314 78 Y CB -0.260 38.228 38.460 0.047 0.000 0.991 78 Y HN 0.231 nan 8.280 nan 0.000 0.555 79 L N -0.732 120.367 121.223 -0.206 0.000 2.664 79 L HA 0.191 4.527 4.340 -0.007 0.000 0.233 79 L C 0.218 176.838 176.870 -0.417 0.000 1.113 79 L CA -0.162 54.359 54.840 -0.533 0.000 0.896 79 L CB 0.177 41.590 42.059 -1.076 0.000 1.163 79 L HN -0.002 nan 8.230 nan 0.000 0.497 80 I N 1.323 121.795 120.570 -0.162 0.000 2.618 80 I HA -0.041 4.125 4.170 -0.007 0.000 0.284 80 I C -0.032 176.053 176.117 -0.052 0.000 1.146 80 I CA 0.535 61.791 61.300 -0.073 0.000 1.425 80 I CB 0.313 38.242 38.000 -0.118 0.000 1.383 80 I HN 0.004 nan 8.210 nan 0.000 0.562 81 D N 6.089 126.502 120.400 0.022 0.000 2.454 81 D HA 0.079 4.715 4.640 -0.007 0.000 0.247 81 D C 0.691 177.007 176.300 0.027 0.000 1.129 81 D CA -0.379 53.641 54.000 0.034 0.000 0.877 81 D CB 1.325 42.182 40.800 0.096 0.000 1.082 81 D HN 0.517 nan 8.370 nan 0.000 0.537 82 E N 2.926 123.125 120.200 -0.001 0.000 2.077 82 E HA -0.176 4.170 4.350 -0.007 0.000 0.193 82 E C 1.175 177.777 176.600 0.004 0.000 0.989 82 E CA 1.492 57.888 56.400 -0.007 0.000 0.800 82 E CB 0.194 29.882 29.700 -0.021 0.000 0.746 82 E HN 0.421 nan 8.360 nan 0.000 0.452 83 E N 0.281 120.486 120.200 0.007 0.000 2.153 83 E HA -0.166 4.180 4.350 -0.007 0.000 0.194 83 E C 2.191 178.800 176.600 0.015 0.000 0.988 83 E CA 0.725 57.130 56.400 0.009 0.000 0.811 83 E CB -0.226 29.480 29.700 0.009 0.000 0.746 83 E HN 0.272 nan 8.360 nan 0.000 0.466 84 R N 0.305 120.820 120.500 0.026 0.000 2.066 84 R HA -0.029 4.307 4.340 -0.007 0.000 0.232 84 R C 2.087 178.404 176.300 0.029 0.000 1.131 84 R CA 1.038 57.157 56.100 0.032 0.000 0.955 84 R CB -0.041 30.293 30.300 0.056 0.000 0.851 84 R HN 0.091 nan 8.270 nan 0.000 0.432 85 I N 0.652 121.241 120.570 0.032 0.000 3.883 85 I HA -0.045 4.121 4.170 -0.007 0.000 0.326 85 I C 1.606 177.732 176.117 0.015 0.000 1.283 85 I CA 0.046 61.363 61.300 0.029 0.000 1.161 85 I CB 0.169 38.190 38.000 0.035 0.000 1.012 85 I HN 0.058 nan 8.210 nan 0.000 0.421 86 K N 1.069 121.475 120.400 0.010 0.000 2.097 86 K HA -0.251 4.065 4.320 -0.007 0.000 0.214 86 K C 0.456 177.060 176.600 0.006 0.000 1.052 86 K CA 1.785 58.075 56.287 0.004 0.000 0.932 86 K CB -0.141 32.361 32.500 0.004 0.000 0.716 86 K HN 0.341 nan 8.250 nan 0.000 0.455 87 D N -0.615 119.791 120.400 0.009 0.000 2.501 87 D HA 0.143 4.779 4.640 -0.007 0.000 0.224 87 D C 0.175 176.484 176.300 0.016 0.000 1.202 87 D CA 0.134 54.141 54.000 0.010 0.000 0.829 87 D CB 0.305 41.111 40.800 0.009 0.000 1.023 87 D HN 0.169 nan 8.370 nan 0.000 0.499 88 M N 0.556 120.167 119.600 0.019 0.000 2.359 88 M HA 0.207 4.683 4.480 -0.007 0.000 0.322 88 M C 0.934 177.254 176.300 0.032 0.000 1.166 88 M CA -0.609 54.708 55.300 0.028 0.000 1.067 88 M CB 1.441 34.059 32.600 0.030 0.000 1.523 88 M HN -0.189 nan 8.290 nan 0.000 0.467 89 S N 1.295 117.024 115.700 0.049 0.000 2.576 89 S HA 0.159 4.625 4.470 -0.007 0.000 0.272 89 S C -1.819 172.820 174.600 0.064 0.000 1.352 89 S CA -1.035 57.202 58.200 0.061 0.000 1.021 89 S CB -0.055 63.200 63.200 0.091 0.000 0.887 89 S HN 0.533 nan 8.310 nan 0.000 0.542 90 P HA -0.184 nan 4.420 nan 0.000 0.216 90 P C 1.204 178.541 177.300 0.063 0.000 1.150 90 P CA 1.398 64.524 63.100 0.044 0.000 0.843 90 P CB -0.194 31.530 31.700 0.040 0.000 0.787 91 Y N 1.472 121.774 120.300 0.003 0.000 2.145 91 Y HA -0.175 4.370 4.550 -0.008 0.000 0.286 91 Y C 2.013 177.925 175.900 0.021 0.000 1.145 91 Y CA 1.861 59.968 58.100 0.011 0.000 1.148 91 Y CB -0.760 37.706 38.460 0.010 0.000 0.981 91 Y HN -0.157 nan 8.280 nan 0.000 0.507 92 D N 0.011 120.481 120.400 0.117 0.000 2.178 92 D HA -0.139 4.497 4.640 -0.007 0.000 0.202 92 D C 2.221 178.511 176.300 -0.017 0.000 0.974 92 D CA 1.206 55.231 54.000 0.042 0.000 0.841 92 D CB -0.448 40.407 40.800 0.093 0.000 0.953 92 D HN 0.496 nan 8.370 nan 0.000 0.478 93 A N 0.718 123.535 122.820 -0.005 0.000 1.858 93 A HA -0.159 4.157 4.320 -0.007 0.000 0.216 93 A C 2.359 179.949 177.584 0.010 0.000 1.190 93 A CA 1.051 53.092 52.037 0.006 0.000 0.617 93 A CB -0.782 18.215 19.000 -0.005 0.000 0.827 93 A HN 0.187 nan 8.150 nan 0.000 0.443 94 I N -1.203 119.331 120.570 -0.060 0.000 2.179 94 I HA -0.254 3.912 4.170 -0.007 0.000 0.242 94 I C 2.763 178.864 176.117 -0.026 0.000 1.088 94 I CA 1.179 62.450 61.300 -0.049 0.000 1.357 94 I CB -0.338 37.585 38.000 -0.129 0.000 1.051 94 I HN 0.191 nan 8.210 nan 0.000 0.409 95 R N 0.746 121.132 120.500 -0.189 0.000 2.096 95 R HA -0.253 4.083 4.340 -0.007 0.000 0.240 95 R C 1.893 178.170 176.300 -0.039 0.000 1.139 95 R CA 2.208 58.208 56.100 -0.166 0.000 0.952 95 R CB -0.934 29.220 30.300 -0.243 0.000 0.854 95 R HN 0.428 nan 8.270 nan 0.000 0.436 96 D N -0.742 119.655 120.400 -0.006 0.000 2.097 96 D HA -0.178 4.458 4.640 -0.007 0.000 0.195 96 D C 1.856 178.183 176.300 0.045 0.000 0.989 96 D CA 1.023 55.027 54.000 0.005 0.000 0.827 96 D CB -0.209 40.606 40.800 0.025 0.000 0.966 96 D HN 0.141 nan 8.370 nan 0.000 0.456 97 F N 0.999 120.956 119.950 0.012 0.000 2.091 97 F HA -0.235 4.290 4.527 -0.004 0.000 0.299 97 F C 2.499 178.360 175.800 0.101 0.000 1.103 97 F CA 2.403 60.485 58.000 0.137 0.000 1.228 97 F CB -0.961 38.095 39.000 0.093 0.000 0.984 97 F HN 0.108 nan 8.300 nan 0.000 0.477 98 T N -2.149 112.491 114.554 0.144 0.000 3.007 98 T HA -0.176 4.170 4.350 -0.007 0.000 0.270 98 T C 1.768 176.439 174.700 -0.048 0.000 1.107 98 T CA 1.513 63.638 62.100 0.041 0.000 1.118 98 T CB -0.378 68.527 68.868 0.061 0.000 0.889 98 T HN 0.395 nan 8.240 nan 0.000 0.506 99 M N -0.167 119.380 119.600 -0.089 0.000 2.552 99 M HA 0.297 4.773 4.480 -0.007 0.000 0.264 99 M C 2.265 178.432 176.300 -0.222 0.000 1.159 99 M CA 0.781 56.008 55.300 -0.121 0.000 1.176 99 M CB 0.015 32.560 32.600 -0.092 0.000 1.327 99 M HN 0.133 nan 8.290 nan 0.000 0.481 100 E N 0.220 120.171 120.200 -0.415 0.000 2.230 100 E HA -0.033 4.313 4.350 -0.007 0.000 0.192 100 E C -0.045 176.049 176.600 -0.844 0.000 0.987 100 E CA 1.063 57.028 56.400 -0.726 0.000 0.841 100 E CB 0.203 29.220 29.700 -1.137 0.000 0.783 100 E HN 0.521 nan 8.360 nan 0.000 0.481 101 Y N -1.527 118.623 120.300 -0.249 0.000 2.722 101 Y HA 0.322 4.868 4.550 -0.007 0.000 0.314 101 Y C -1.901 173.982 175.900 -0.028 0.000 1.008 101 Y CA -1.834 56.150 58.100 -0.193 0.000 1.294 101 Y CB 0.731 38.842 38.460 -0.582 0.000 1.231 101 Y HN 0.100 nan 8.280 nan 0.000 0.558 102 P HA -0.086 nan 4.420 nan 0.000 0.217 102 P C 1.443 178.832 177.300 0.150 0.000 1.151 102 P CA 1.589 64.735 63.100 0.077 0.000 0.828 102 P CB 0.318 32.026 31.700 0.015 0.000 0.788 103 T N -1.547 113.086 114.554 0.133 0.000 2.821 103 T HA -0.136 4.210 4.350 -0.007 0.000 0.267 103 T C 1.452 176.251 174.700 0.166 0.000 1.046 103 T CA 1.447 63.614 62.100 0.112 0.000 1.139 103 T CB -1.036 67.822 68.868 -0.016 0.000 0.871 103 T HN 0.254 nan 8.240 nan 0.000 0.454 104 H N 1.014 120.190 119.070 0.177 0.000 2.290 104 H HA 0.032 4.584 4.556 -0.006 0.000 0.298 104 H C 2.207 177.736 175.328 0.335 0.000 1.087 104 H CA 1.543 57.740 56.048 0.248 0.000 1.291 104 H CB -0.467 29.263 29.762 -0.053 0.000 1.369 104 H HN 0.256 nan 8.280 nan 0.000 0.492 105 I N -0.469 120.305 120.570 0.340 0.000 2.179 105 I HA -0.311 3.855 4.170 -0.007 0.000 0.242 105 I C 2.169 178.435 176.117 0.248 0.000 1.088 105 I CA 1.416 62.877 61.300 0.268 0.000 1.357 105 I CB -0.309 37.789 38.000 0.164 0.000 1.051 105 I HN 0.251 nan 8.210 nan 0.000 0.409 106 Y N 2.110 122.492 120.300 0.136 0.000 2.145 106 Y HA -0.317 4.229 4.550 -0.007 0.000 0.286 106 Y C 2.171 178.130 175.900 0.099 0.000 1.145 106 Y CA 1.869 60.029 58.100 0.099 0.000 1.148 106 Y CB -0.351 38.150 38.460 0.068 0.000 0.981 106 Y HN 0.187 nan 8.280 nan 0.000 0.507 107 D N 0.167 120.610 120.400 0.072 0.000 2.123 107 D HA -0.185 4.451 4.640 -0.007 0.000 0.196 107 D C 2.167 178.415 176.300 -0.087 0.000 0.992 107 D CA 1.414 55.392 54.000 -0.036 0.000 0.833 107 D CB -0.591 40.264 40.800 0.091 0.000 0.954 107 D HN 0.415 nan 8.370 nan 0.000 0.455 108 L N 0.941 122.168 121.223 0.008 0.000 1.994 108 L HA -0.102 4.234 4.340 -0.007 0.000 0.208 108 L C 2.111 178.966 176.870 -0.025 0.000 1.071 108 L CA 2.049 56.865 54.840 -0.039 0.000 0.745 108 L CB -0.896 41.202 42.059 0.064 0.000 0.892 108 L HN -0.009 nan 8.230 nan 0.000 0.431 109 A N -0.720 122.082 122.820 -0.028 0.000 1.902 109 A HA -0.192 4.124 4.320 -0.007 0.000 0.217 109 A C 2.247 179.760 177.584 -0.117 0.000 1.181 109 A CA 1.845 53.862 52.037 -0.034 0.000 0.623 109 A CB -1.056 17.939 19.000 -0.009 0.000 0.818 109 A HN 0.512 nan 8.150 nan 0.000 0.443 110 L N -0.092 120.950 121.223 -0.302 0.000 2.012 110 L HA -0.142 4.194 4.340 -0.007 0.000 0.210 110 L C 2.591 179.379 176.870 -0.136 0.000 1.073 110 L CA 2.688 57.343 54.840 -0.309 0.000 0.748 110 L CB -0.937 40.813 42.059 -0.515 0.000 0.891 110 L HN 0.344 nan 8.230 nan 0.000 0.431 111 S N -0.546 115.089 115.700 -0.109 0.000 2.370 111 S HA -0.215 4.251 4.470 -0.007 0.000 0.226 111 S C 1.889 176.475 174.600 -0.023 0.000 1.033 111 S CA 1.596 59.763 58.200 -0.056 0.000 1.011 111 S CB -0.442 62.729 63.200 -0.049 0.000 0.852 111 S HN 0.645 nan 8.310 nan 0.000 0.457 112 N N 0.646 119.353 118.700 0.012 0.000 2.069 112 N HA -0.094 4.642 4.740 -0.007 0.000 0.191 112 N C 1.926 177.473 175.510 0.062 0.000 1.031 112 N CA 1.862 54.947 53.050 0.060 0.000 0.852 112 N CB -1.289 37.266 38.487 0.114 0.000 1.018 112 N HN 0.480 nan 8.380 nan 0.000 0.423 113 T N 0.799 115.375 114.554 0.038 0.000 2.904 113 T HA -0.053 4.293 4.350 -0.007 0.000 0.267 113 T C 1.577 176.288 174.700 0.017 0.000 1.059 113 T CA 0.889 63.016 62.100 0.045 0.000 1.137 113 T CB 0.036 68.924 68.868 0.035 0.000 0.879 113 T HN 0.142 nan 8.240 nan 0.000 0.467 114 Q N 0.625 120.421 119.800 -0.007 0.000 2.119 114 Q HA -0.022 4.314 4.340 -0.007 0.000 0.201 114 Q C 2.577 178.563 176.000 -0.024 0.000 0.972 114 Q CA 1.357 57.151 55.803 -0.016 0.000 0.847 114 Q CB -0.785 27.939 28.738 -0.024 0.000 0.903 114 Q HN 0.556 nan 8.270 nan 0.000 0.433 115 S N 0.726 116.405 115.700 -0.034 0.000 2.355 115 S HA -0.129 4.337 4.470 -0.007 0.000 0.222 115 S C 1.942 176.504 174.600 -0.064 0.000 1.031 115 S CA 0.801 58.961 58.200 -0.066 0.000 0.993 115 S CB 0.043 63.173 63.200 -0.116 0.000 0.859 115 S HN 0.290 nan 8.310 nan 0.000 0.453 116 R N 0.439 120.931 120.500 -0.014 0.000 2.103 116 R HA -0.084 4.252 4.340 -0.007 0.000 0.242 116 R C 2.749 179.028 176.300 -0.035 0.000 1.142 116 R CA 1.924 58.019 56.100 -0.009 0.000 0.960 116 R CB -0.342 30.026 30.300 0.114 0.000 0.858 116 R HN 0.433 nan 8.270 nan 0.000 0.439 117 R N -0.339 120.150 120.500 -0.017 0.000 2.073 117 R HA -0.091 4.245 4.340 -0.007 0.000 0.234 117 R C 2.589 178.876 176.300 -0.021 0.000 1.134 117 R CA 1.647 57.736 56.100 -0.018 0.000 0.952 117 R CB -0.439 29.857 30.300 -0.006 0.000 0.850 117 R HN 0.108 nan 8.270 nan 0.000 0.433 118 S N 0.382 116.067 115.700 -0.025 0.000 2.356 118 S HA -0.130 4.336 4.470 -0.007 0.000 0.223 118 S C 1.936 176.521 174.600 -0.025 0.000 1.032 118 S CA 1.211 59.398 58.200 -0.021 0.000 1.005 118 S CB -0.011 63.174 63.200 -0.025 0.000 0.867 118 S HN 0.240 nan 8.310 nan 0.000 0.449 119 R N 0.657 121.122 120.500 -0.059 0.000 2.081 119 R HA -0.010 4.326 4.340 -0.007 0.000 0.235 119 R C 2.631 178.895 176.300 -0.059 0.000 1.131 119 R CA 1.264 57.315 56.100 -0.081 0.000 0.960 119 R CB -0.592 29.594 30.300 -0.189 0.000 0.856 119 R HN 0.488 nan 8.270 nan 0.000 0.436 120 A N 0.825 123.607 122.820 -0.062 0.000 1.902 120 A HA -0.101 4.215 4.320 -0.007 0.000 0.217 120 A C 2.386 179.987 177.584 0.028 0.000 1.181 120 A CA 1.842 53.851 52.037 -0.046 0.000 0.623 120 A CB -1.116 17.834 19.000 -0.083 0.000 0.818 120 A HN 0.473 nan 8.150 nan 0.000 0.443 121 G N -0.373 108.453 108.800 0.043 0.000 2.404 121 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.215 121 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.215 121 G C 1.634 176.603 174.900 0.115 0.000 1.174 121 G CA 1.387 46.552 45.100 0.109 0.000 0.780 121 G HN 0.529 nan 8.290 nan 0.000 0.537 122 K N 0.897 121.337 120.400 0.066 0.000 2.097 122 K HA -0.036 4.280 4.320 -0.007 0.000 0.206 122 K C 2.333 178.985 176.600 0.088 0.000 1.049 122 K CA 1.589 57.917 56.287 0.068 0.000 0.933 122 K CB -0.295 32.236 32.500 0.051 0.000 0.717 122 K HN 0.452 nan 8.250 nan 0.000 0.442 123 E N -0.962 119.283 120.200 0.076 0.000 2.072 123 E HA -0.156 4.190 4.350 -0.007 0.000 0.191 123 E C 1.791 178.468 176.600 0.127 0.000 0.985 123 E CA 0.978 57.420 56.400 0.070 0.000 0.801 123 E CB -0.265 29.455 29.700 0.033 0.000 0.750 123 E HN 0.258 nan 8.360 nan 0.000 0.452 124 F N 2.465 122.400 119.950 -0.025 0.000 2.102 124 F HA -0.172 4.352 4.527 -0.006 0.000 0.298 124 F C 1.842 177.638 175.800 -0.007 0.000 1.105 124 F CA 1.641 59.625 58.000 -0.026 0.000 1.239 124 F CB -0.322 38.672 39.000 -0.010 0.000 0.991 124 F HN -0.067 nan 8.300 nan 0.000 0.474 125 E N -0.429 119.758 120.200 -0.023 0.000 2.085 125 E HA -0.204 4.142 4.350 -0.007 0.000 0.194 125 E C 2.353 178.918 176.600 -0.058 0.000 0.994 125 E CA 1.788 58.119 56.400 -0.115 0.000 0.801 125 E CB -0.370 29.317 29.700 -0.023 0.000 0.743 125 E HN 0.296 nan 8.360 nan 0.000 0.453 126 S N 0.534 116.255 115.700 0.035 0.000 2.368 126 S HA -0.103 4.363 4.470 -0.007 0.000 0.224 126 S C 2.022 176.601 174.600 -0.035 0.000 1.029 126 S CA 0.736 58.986 58.200 0.084 0.000 0.988 126 S CB -0.158 63.116 63.200 0.123 0.000 0.838 126 S HN 0.192 nan 8.310 nan 0.000 0.462 127 I N 1.413 121.964 120.570 -0.033 0.000 2.208 127 I HA -0.195 3.971 4.170 -0.007 0.000 0.245 127 I C 1.964 178.096 176.117 0.026 0.000 1.097 127 I CA 1.166 62.465 61.300 -0.001 0.000 1.363 127 I CB -0.341 37.656 38.000 -0.006 0.000 1.051 127 I HN 0.239 nan 8.210 nan 0.000 0.413 128 L N 0.102 121.255 121.223 -0.118 0.000 2.156 128 L HA -0.180 4.156 4.340 -0.007 0.000 0.208 128 L C 2.547 179.324 176.870 -0.155 0.000 1.095 128 L CA 1.101 55.843 54.840 -0.164 0.000 0.770 128 L CB -0.553 41.324 42.059 -0.302 0.000 0.914 128 L HN 0.305 nan 8.230 nan 0.000 0.439 129 E N 0.947 121.059 120.200 -0.147 0.000 2.031 129 E HA -0.226 4.120 4.350 -0.007 0.000 0.193 129 E C 2.337 178.759 176.600 -0.296 0.000 0.994 129 E CA 1.208 57.498 56.400 -0.183 0.000 0.800 129 E CB -0.047 29.593 29.700 -0.100 0.000 0.752 129 E HN 0.436 nan 8.360 nan 0.000 0.447 130 L N 0.707 121.754 121.223 -0.294 0.000 2.131 130 L HA -0.165 4.172 4.340 -0.007 0.000 0.210 130 L C 2.631 179.202 176.870 -0.498 0.000 1.092 130 L CA 0.253 54.796 54.840 -0.496 0.000 0.759 130 L CB -0.384 41.230 42.059 -0.742 0.000 0.903 130 L HN 0.294 nan 8.230 nan 0.000 0.435 131 L N -0.386 120.633 121.223 -0.339 0.000 1.989 131 L HA -0.234 4.102 4.340 -0.007 0.000 0.211 131 L C 2.511 179.121 176.870 -0.434 0.000 1.071 131 L CA 1.946 56.518 54.840 -0.447 0.000 0.749 131 L CB -0.404 41.539 42.059 -0.193 0.000 0.890 131 L HN 0.150 nan 8.230 nan 0.000 0.431 132 M N -1.207 118.199 119.600 -0.324 0.000 2.117 132 M HA -0.200 4.277 4.480 -0.007 0.000 0.262 132 M C 2.341 178.415 176.300 -0.377 0.000 1.065 132 M CA 1.839 56.973 55.300 -0.277 0.000 1.114 132 M CB -1.162 31.307 32.600 -0.218 0.000 1.361 132 M HN 0.361 nan 8.290 nan 0.000 0.408 133 M N -0.494 118.745 119.600 -0.602 0.000 2.086 133 M HA -0.093 4.383 4.480 -0.007 0.000 0.261 133 M C 2.326 178.349 176.300 -0.461 0.000 1.067 133 M CA 1.793 56.570 55.300 -0.872 0.000 1.116 133 M CB -1.110 30.815 32.600 -1.125 0.000 1.348 133 M HN 0.410 nan 8.290 nan 0.000 0.407 134 G N 0.113 108.532 108.800 -0.634 0.000 2.442 134 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.219 134 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.219 134 G C 1.552 176.159 174.900 -0.489 0.000 1.141 134 G CA 0.956 45.471 45.100 -0.974 0.000 0.763 134 G HN 0.562 nan 8.290 nan 0.000 0.554 135 A N -0.150 122.456 122.820 -0.357 0.000 2.209 135 A HA 0.402 4.718 4.320 -0.007 0.000 0.212 135 A C 2.179 179.774 177.584 0.018 0.000 1.158 135 A CA 1.447 53.466 52.037 -0.030 0.000 0.742 135 A CB -0.617 18.363 19.000 -0.034 0.000 0.790 135 A HN 1.664 nan 8.150 nan 0.000 0.472 136 G N -1.073 107.731 108.800 0.007 0.000 2.153 136 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.252 136 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.252 136 G C 0.101 175.068 174.900 0.111 0.000 0.994 136 G CA 0.386 45.544 45.100 0.097 0.000 0.698 136 G HN 0.506 nan 8.290 nan 0.000 0.521 137 I N 2.462 123.078 120.570 0.075 0.000 2.395 137 I HA 0.263 4.429 4.170 -0.007 0.000 0.289 137 I C -1.537 174.643 176.117 0.105 0.000 1.023 137 I CA -2.273 59.061 61.300 0.057 0.000 1.350 137 I CB 1.241 39.242 38.000 0.003 0.000 1.409 137 I HN -0.084 nan 8.210 nan 0.000 0.507 138 P HA 0.121 nan 4.420 nan 0.000 0.276 138 P C -0.877 176.431 177.300 0.014 0.000 1.253 138 P CA 0.015 63.136 63.100 0.036 0.000 0.766 138 P CB 0.821 32.495 31.700 -0.044 0.000 0.845 139 V N 0.211 120.174 119.914 0.081 0.000 2.925 139 V HA 0.594 4.710 4.120 -0.007 0.000 0.311 139 V C -0.835 175.316 176.094 0.096 0.000 1.104 139 V CA -0.996 61.318 62.300 0.023 0.000 0.954 139 V CB 2.502 34.308 31.823 -0.029 0.000 1.022 139 V HN 0.158 nan 8.190 nan 0.000 0.427 140 D N 2.015 122.442 120.400 0.046 0.000 2.175 140 D HA 0.623 5.259 4.640 -0.007 0.000 0.248 140 D C -0.445 175.886 176.300 0.052 0.000 1.047 140 D CA -0.106 53.945 54.000 0.084 0.000 0.883 140 D CB 2.111 42.921 40.800 0.016 0.000 1.180 140 D HN 0.574 nan 8.370 nan 0.000 0.438 141 V N 3.941 123.914 119.914 0.099 0.000 2.328 141 V HA 0.058 4.174 4.120 -0.007 0.000 0.278 141 V C 1.407 177.513 176.094 0.021 0.000 1.021 141 V CA -0.569 61.770 62.300 0.065 0.000 0.838 141 V CB 1.412 33.324 31.823 0.147 0.000 0.999 141 V HN 0.432 nan 8.190 nan 0.000 0.447 142 Q N 3.767 123.556 119.800 -0.018 0.000 2.197 142 Q HA -0.161 4.175 4.340 -0.007 0.000 0.207 142 Q C 2.078 178.053 176.000 -0.042 0.000 0.984 142 Q CA 1.784 57.564 55.803 -0.038 0.000 0.869 142 Q CB -0.076 28.631 28.738 -0.053 0.000 0.906 142 Q HN 0.981 nan 8.270 nan 0.000 0.426 143 G N -0.476 108.302 108.800 -0.035 0.000 2.882 143 G HA2 0.130 4.086 3.960 -0.007 0.000 0.206 143 G HA3 0.130 4.086 3.960 -0.007 0.000 0.206 143 G C 1.029 175.864 174.900 -0.108 0.000 1.155 143 G CA 0.699 45.763 45.100 -0.059 0.000 0.800 143 G HN 0.366 nan 8.290 nan 0.000 0.524 144 A N -0.612 122.149 122.820 -0.098 0.000 2.390 144 A HA 0.591 4.907 4.320 -0.007 0.000 0.225 144 A C 0.781 178.274 177.584 -0.152 0.000 1.232 144 A CA -0.216 51.717 52.037 -0.173 0.000 0.964 144 A CB 0.482 19.419 19.000 -0.106 0.000 1.064 144 A HN 0.237 nan 8.150 nan 0.000 0.525 155 I N 1.513 122.086 120.570 0.005 0.000 2.406 155 I HA 0.415 4.582 4.170 -0.007 0.000 0.290 155 I C 0.415 176.501 176.117 -0.052 0.000 0.999 155 I CA -0.533 60.726 61.300 -0.068 0.000 1.124 155 I CB 1.878 39.782 38.000 -0.161 0.000 1.289 155 I HN 0.553 nan 8.210 nan 0.000 0.441 156 G N 4.534 113.304 108.800 -0.049 0.000 2.491 156 G HA2 0.055 4.011 3.960 -0.007 0.000 0.238 156 G HA3 0.055 4.011 3.960 -0.007 0.000 0.238 156 G C 0.734 175.609 174.900 -0.041 0.000 1.277 156 G CA -0.402 44.677 45.100 -0.034 0.000 0.851 156 G HN 0.579 nan 8.290 nan 0.000 0.573 157 K N 1.228 121.609 120.400 -0.031 0.000 2.442 157 K HA -0.059 4.257 4.320 -0.007 0.000 0.198 157 K C 2.076 178.659 176.600 -0.028 0.000 1.042 157 K CA 0.342 56.610 56.287 -0.031 0.000 0.958 157 K CB -0.228 32.256 32.500 -0.026 0.000 0.766 157 K HN 0.611 nan 8.250 nan 0.000 0.474 158 L N -0.785 120.424 121.223 -0.024 0.000 2.558 158 L HA 0.149 4.485 4.340 -0.007 0.000 0.225 158 L C -0.032 176.825 176.870 -0.022 0.000 1.128 158 L CA 0.028 54.858 54.840 -0.016 0.000 0.868 158 L CB 0.314 42.369 42.059 -0.007 0.000 1.006 158 L HN -0.315 nan 8.230 nan 0.000 0.454 159 V N 2.202 122.092 119.914 -0.041 0.000 2.508 159 V HA 0.065 4.181 4.120 -0.007 0.000 0.281 159 V C 0.595 176.655 176.094 -0.056 0.000 1.041 159 V CA -0.035 62.231 62.300 -0.056 0.000 1.016 159 V CB 1.166 32.929 31.823 -0.099 0.000 0.984 159 V HN 0.308 nan 8.190 nan 0.000 0.478 160 D N 3.452 123.821 120.400 -0.051 0.000 2.259 160 D HA 0.209 4.845 4.640 -0.007 0.000 0.216 160 D C 0.243 176.510 176.300 -0.056 0.000 0.961 160 D CA 0.934 54.904 54.000 -0.050 0.000 0.878 160 D CB 0.598 41.364 40.800 -0.057 0.000 1.009 160 D HN 0.346 nan 8.370 nan 0.000 0.490 161 L N 0.793 121.977 121.223 -0.065 0.000 2.386 161 L HA 0.471 4.807 4.340 -0.007 0.000 0.271 161 L C -0.960 175.860 176.870 -0.084 0.000 0.993 161 L CA -0.820 53.980 54.840 -0.068 0.000 0.819 161 L CB 3.221 45.236 42.059 -0.075 0.000 1.294 161 L HN -0.365 nan 8.230 nan 0.000 0.414 162 V N 3.698 123.559 119.914 -0.088 0.000 2.443 162 V HA 0.452 4.568 4.120 -0.007 0.000 0.293 162 V C -0.210 175.829 176.094 -0.093 0.000 1.021 162 V CA -0.363 61.867 62.300 -0.116 0.000 0.848 162 V CB 1.828 33.557 31.823 -0.158 0.000 0.998 162 V HN 0.662 nan 8.190 nan 0.000 0.424 163 M N 8.709 128.259 119.600 -0.084 0.000 2.205 163 M HA 0.500 4.976 4.480 -0.007 0.000 0.344 163 M C -2.113 174.061 176.300 -0.210 0.000 1.085 163 M CA -2.453 52.775 55.300 -0.121 0.000 1.001 163 M CB 2.538 35.096 32.600 -0.069 0.000 1.626 163 M HN 0.339 nan 8.290 nan 0.000 0.442 164 P HA 0.249 nan 4.420 nan 0.000 0.252 164 P C 0.211 177.340 177.300 -0.286 0.000 1.218 164 P CA 0.518 63.340 63.100 -0.464 0.000 0.807 164 P CB 0.765 31.930 31.700 -0.891 0.000 1.072 165 G N -0.535 108.118 108.800 -0.246 0.000 2.387 165 G HA2 0.256 4.212 3.960 -0.007 0.000 0.294 165 G HA3 0.256 4.212 3.960 -0.007 0.000 0.294 165 G C 0.410 175.262 174.900 -0.080 0.000 1.509 165 G CA -0.150 44.867 45.100 -0.138 0.000 0.806 165 G HN -0.137 nan 8.290 nan 0.000 0.546 166 V N -0.985 118.901 119.914 -0.048 0.000 2.407 166 V HA -0.081 4.035 4.120 -0.007 0.000 0.248 166 V C 2.497 178.609 176.094 0.029 0.000 1.055 166 V CA 2.288 64.588 62.300 0.000 0.000 1.049 166 V CB -1.127 30.682 31.823 -0.023 0.000 0.662 166 V HN 0.628 nan 8.190 nan 0.000 0.455 167 V N 0.612 120.508 119.914 -0.031 0.000 2.295 167 V HA -0.281 3.836 4.120 -0.007 0.000 0.246 167 V C 2.820 178.908 176.094 -0.010 0.000 1.049 167 V CA 2.574 64.852 62.300 -0.036 0.000 1.024 167 V CB -0.876 30.890 31.823 -0.095 0.000 0.648 167 V HN 0.533 nan 8.190 nan 0.000 0.447 168 Q N -1.143 118.628 119.800 -0.048 0.000 2.084 168 Q HA -0.212 4.124 4.340 -0.007 0.000 0.202 168 Q C 2.071 178.099 176.000 0.047 0.000 0.978 168 Q CA 2.149 57.950 55.803 -0.005 0.000 0.844 168 Q CB -0.583 28.003 28.738 -0.252 0.000 0.898 168 Q HN 0.770 nan 8.270 nan 0.000 0.426 169 Y N 0.927 121.189 120.300 -0.063 0.000 2.165 169 Y HA -0.289 4.257 4.550 -0.006 0.000 0.286 169 Y C 2.153 178.064 175.900 0.019 0.000 1.155 169 Y CA 1.963 60.056 58.100 -0.011 0.000 1.164 169 Y CB -0.287 38.152 38.460 -0.034 0.000 0.978 169 Y HN 0.065 nan 8.280 nan 0.000 0.513 170 T N -1.136 113.487 114.554 0.116 0.000 2.821 170 T HA -0.204 4.142 4.350 -0.007 0.000 0.267 170 T C 2.134 176.826 174.700 -0.013 0.000 1.046 170 T CA 1.422 63.559 62.100 0.062 0.000 1.139 170 T CB -0.528 68.388 68.868 0.080 0.000 0.871 170 T HN 0.388 nan 8.240 nan 0.000 0.454 171 S N 0.731 116.434 115.700 0.006 0.000 2.348 171 S HA -0.029 4.437 4.470 -0.007 0.000 0.221 171 S C 0.791 175.381 174.600 -0.015 0.000 1.033 171 S CA 0.818 59.028 58.200 0.017 0.000 1.010 171 S CB -0.088 63.154 63.200 0.070 0.000 0.891 171 S HN 0.424 nan 8.310 nan 0.000 0.442 172 N N -0.472 118.210 118.700 -0.031 0.000 2.493 172 N HA 0.139 4.875 4.740 -0.007 0.000 0.279 172 N C -0.288 175.144 175.510 -0.131 0.000 1.082 172 N CA -0.350 52.660 53.050 -0.066 0.000 0.963 172 N CB 1.514 40.011 38.487 0.017 0.000 1.627 172 N HN 0.350 nan 8.380 nan 0.000 0.499 173 K N 1.611 121.827 120.400 -0.305 0.000 2.486 173 K HA 0.046 4.362 4.320 -0.007 0.000 0.194 173 K C 0.696 177.273 176.600 -0.037 0.000 1.033 173 K CA -0.022 56.019 56.287 -0.409 0.000 1.004 173 K CB 0.645 32.780 32.500 -0.608 0.000 0.798 173 K HN 0.335 nan 8.250 nan 0.000 0.495 174 R N 1.908 122.415 120.500 0.013 0.000 2.583 174 R HA -0.097 4.239 4.340 -0.007 0.000 0.274 174 R C -0.366 176.046 176.300 0.187 0.000 0.998 174 R CA 0.611 56.754 56.100 0.071 0.000 1.081 174 R CB 0.035 30.351 30.300 0.025 0.000 0.940 174 R HN 0.328 nan 8.270 nan 0.000 0.413 175 N N 0.722 119.529 118.700 0.177 0.000 2.741 175 N HA -0.184 4.552 4.740 -0.007 0.000 0.251 175 N C -0.633 175.171 175.510 0.491 0.000 1.112 175 N CA 1.733 54.941 53.050 0.263 0.000 0.750 175 N CB -1.412 37.135 38.487 0.099 0.000 1.119 175 N HN 0.845 nan 8.380 nan 0.000 0.561 176 T N -2.504 112.266 114.554 0.361 0.000 2.936 176 T HA 0.733 5.079 4.350 -0.007 0.000 0.282 176 T C 0.343 175.185 174.700 0.237 0.000 1.003 176 T CA -0.852 61.432 62.100 0.307 0.000 1.005 176 T CB 2.694 71.776 68.868 0.357 0.000 1.097 176 T HN 0.202 nan 8.240 nan 0.000 0.532 177 M N 1.739 121.434 119.600 0.159 0.000 2.386 177 M HA 0.576 5.052 4.480 -0.007 0.000 0.293 177 M C -2.263 174.080 176.300 0.071 0.000 1.120 177 M CA -0.922 54.451 55.300 0.121 0.000 0.909 177 M CB 1.598 34.195 32.600 -0.004 0.000 1.661 177 M HN 0.644 nan 8.290 nan 0.000 0.452 178 L N 5.835 127.129 121.223 0.117 0.000 2.346 178 L HA 0.664 5.000 4.340 -0.007 0.000 0.276 178 L C -1.156 175.774 176.870 0.100 0.000 1.006 178 L CA -0.771 54.090 54.840 0.035 0.000 0.817 178 L CB 2.161 44.211 42.059 -0.016 0.000 1.272 178 L HN 0.705 nan 8.230 nan 0.000 0.421 179 I N 1.628 122.215 120.570 0.027 0.000 2.466 179 I HA 0.360 4.526 4.170 -0.007 0.000 0.289 179 I C -0.181 175.941 176.117 0.008 0.000 1.026 179 I CA -0.181 61.147 61.300 0.046 0.000 1.078 179 I CB 2.176 40.175 38.000 -0.002 0.000 1.249 179 I HN 0.518 nan 8.210 nan 0.000 0.429 180 S N 4.350 120.067 115.700 0.029 0.000 2.621 180 S HA 0.928 5.394 4.470 -0.007 0.000 0.302 180 S C -0.811 173.800 174.600 0.018 0.000 1.093 180 S CA -0.386 57.821 58.200 0.011 0.000 1.017 180 S CB 1.729 64.942 63.200 0.021 0.000 1.077 180 S HN 0.732 nan 8.310 nan 0.000 0.517 181 A N 2.893 125.725 122.820 0.019 0.000 2.455 181 A HA 0.780 5.097 4.320 -0.007 0.000 0.300 181 A C -1.380 176.318 177.584 0.190 0.000 1.040 181 A CA -0.770 51.303 52.037 0.060 0.000 0.697 181 A CB 1.276 20.157 19.000 -0.199 0.000 1.265 181 A HN 0.730 nan 8.150 nan 0.000 0.407 182 K N 1.540 122.131 120.400 0.318 0.000 2.565 182 K HA 0.338 4.654 4.320 -0.007 0.000 0.249 182 K C 0.844 177.601 176.600 0.262 0.000 0.958 182 K CA -0.030 56.406 56.287 0.248 0.000 0.806 182 K CB 1.963 34.551 32.500 0.146 0.000 1.194 182 K HN 0.863 nan 8.250 nan 0.000 0.434 183 T N -1.679 112.955 114.554 0.133 0.000 2.746 183 T HA -0.134 4.212 4.350 -0.007 0.000 0.267 183 T C 1.056 175.712 174.700 -0.073 0.000 1.039 183 T CA 1.331 63.330 62.100 -0.169 0.000 1.142 183 T CB -0.331 68.400 68.868 -0.229 0.000 0.866 183 T HN 0.639 nan 8.240 nan 0.000 0.444 184 T N -1.263 113.297 114.554 0.010 0.000 2.916 184 T HA 0.703 5.049 4.350 -0.007 0.000 0.292 184 T C 0.786 175.546 174.700 0.100 0.000 1.055 184 T CA -1.070 61.065 62.100 0.059 0.000 1.009 184 T CB 1.922 70.817 68.868 0.044 0.000 1.118 184 T HN 0.083 nan 8.240 nan 0.000 0.497 185 L N -0.108 121.204 121.223 0.148 0.000 2.286 185 L HA 0.210 4.546 4.340 -0.007 0.000 0.203 185 L C 1.938 178.943 176.870 0.224 0.000 1.068 185 L CA -0.355 54.608 54.840 0.205 0.000 0.811 185 L CB -0.434 41.772 42.059 0.245 0.000 0.989 185 L HN 0.672 nan 8.230 nan 0.000 0.467 186 R N 0.892 121.514 120.500 0.204 0.000 3.587 186 R HA -0.290 4.046 4.340 -0.007 0.000 0.556 186 R C 1.510 177.946 176.300 0.226 0.000 0.241 186 R CA 2.141 58.347 56.100 0.176 0.000 1.724 186 R CB -1.463 28.890 30.300 0.088 0.000 0.885 186 R HN 0.456 nan 8.270 nan 0.000 0.613 187 E N 2.374 122.599 120.200 0.042 0.000 2.474 187 E HA 0.003 4.349 4.350 -0.007 0.000 0.194 187 E C 1.526 177.826 176.600 -0.500 0.000 1.041 187 E CA 0.646 56.916 56.400 -0.216 0.000 0.874 187 E CB -0.081 29.518 29.700 -0.168 0.000 0.914 187 E HN 0.455 nan 8.360 nan 0.000 0.498 188 R N 0.870 121.247 120.500 -0.206 0.000 2.241 188 R HA -0.050 4.286 4.340 -0.007 0.000 0.224 188 R C 2.069 178.287 176.300 -0.137 0.000 1.101 188 R CA 1.479 57.484 56.100 -0.157 0.000 0.995 188 R CB -0.487 29.794 30.300 -0.033 0.000 0.870 188 R HN 0.453 nan 8.270 nan 0.000 0.463 189 W N 1.195 122.486 121.300 -0.014 0.000 2.364 189 W HA -0.200 4.456 4.660 -0.007 0.000 0.281 189 W C 0.740 177.242 176.519 -0.029 0.000 1.219 189 W CA 0.532 57.855 57.345 -0.036 0.000 1.220 189 W CB -0.665 28.755 29.460 -0.065 0.000 1.127 189 W HN 0.158 nan 8.180 nan 0.000 0.556 190 Q N 1.154 120.481 119.800 -0.789 0.000 2.297 190 Q HA -0.175 4.161 4.340 -0.007 0.000 0.208 190 Q C 1.953 177.822 176.000 -0.217 0.000 0.981 190 Q CA 1.986 57.389 55.803 -0.666 0.000 0.876 190 Q CB -0.279 27.935 28.738 -0.873 0.000 0.921 190 Q HN 0.507 nan 8.270 nan 0.000 0.446 191 E N -0.217 119.892 120.200 -0.152 0.000 2.204 191 E HA -0.146 4.200 4.350 -0.007 0.000 0.195 191 E C 1.917 178.508 176.600 -0.014 0.000 0.990 191 E CA 1.122 57.480 56.400 -0.070 0.000 0.821 191 E CB 0.113 29.781 29.700 -0.053 0.000 0.750 191 E HN 0.166 nan 8.360 nan 0.000 0.477 192 V N 1.109 121.042 119.914 0.032 0.000 2.283 192 V HA -0.148 3.968 4.120 -0.007 0.000 0.243 192 V C -0.866 175.256 176.094 0.046 0.000 1.039 192 V CA 1.637 63.967 62.300 0.050 0.000 1.016 192 V CB -1.351 30.519 31.823 0.077 0.000 0.650 192 V HN 0.162 nan 8.190 nan 0.000 0.449 193 P HA -0.172 nan 4.420 nan 0.000 0.218 193 P C 1.713 179.029 177.300 0.028 0.000 1.148 193 P CA 1.298 64.433 63.100 0.059 0.000 0.822 193 P CB -0.003 31.761 31.700 0.106 0.000 0.784 194 E N 0.303 120.509 120.200 0.011 0.000 2.085 194 E HA -0.235 4.111 4.350 -0.007 0.000 0.194 194 E C 1.676 178.276 176.600 0.000 0.000 0.994 194 E CA 1.401 57.799 56.400 -0.004 0.000 0.801 194 E CB -0.271 29.415 29.700 -0.023 0.000 0.743 194 E HN 0.206 nan 8.360 nan 0.000 0.453 195 E N 0.227 120.428 120.200 0.001 0.000 2.107 195 E HA -0.079 4.267 4.350 -0.007 0.000 0.191 195 E C 2.339 178.944 176.600 0.008 0.000 0.982 195 E CA 0.532 56.932 56.400 0.001 0.000 0.809 195 E CB -0.186 29.511 29.700 -0.004 0.000 0.756 195 E HN 0.150 nan 8.360 nan 0.000 0.459 196 V N 2.047 121.968 119.914 0.011 0.000 2.295 196 V HA -0.289 3.827 4.120 -0.007 0.000 0.246 196 V C 1.801 177.906 176.094 0.017 0.000 1.049 196 V CA 2.085 64.394 62.300 0.015 0.000 1.024 196 V CB -0.641 31.186 31.823 0.008 0.000 0.648 196 V HN 0.280 nan 8.190 nan 0.000 0.447 197 N N -0.565 118.143 118.700 0.013 0.000 2.270 197 N HA -0.147 4.589 4.740 -0.007 0.000 0.181 197 N C 2.025 177.543 175.510 0.013 0.000 1.016 197 N CA 0.749 53.806 53.050 0.012 0.000 0.870 197 N CB -0.168 38.325 38.487 0.010 0.000 0.979 197 N HN 0.348 nan 8.380 nan 0.000 0.431 198 R N 0.666 121.173 120.500 0.012 0.000 2.115 198 R HA -0.068 4.268 4.340 -0.007 0.000 0.230 198 R C 1.277 177.589 176.300 0.019 0.000 1.111 198 R CA 1.727 57.834 56.100 0.011 0.000 0.976 198 R CB -0.009 30.295 30.300 0.006 0.000 0.870 198 R HN 0.312 nan 8.270 nan 0.000 0.445 199 T N -4.677 109.894 114.554 0.028 0.000 3.044 199 T HA 0.267 4.613 4.350 -0.007 0.000 0.260 199 T C 0.987 175.724 174.700 0.061 0.000 1.019 199 T CA 0.242 62.370 62.100 0.046 0.000 0.921 199 T CB 1.148 70.049 68.868 0.056 0.000 1.053 199 T HN 0.322 nan 8.240 nan 0.000 0.533 200 G N 1.956 110.784 108.800 0.046 0.000 2.147 200 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.244 200 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.244 200 G C 0.048 174.988 174.900 0.066 0.000 1.005 200 G CA -0.070 45.056 45.100 0.043 0.000 0.713 200 G HN 0.684 nan 8.290 nan 0.000 0.515 201 I N 0.079 120.699 120.570 0.083 0.000 2.752 201 I HA -0.009 4.157 4.170 -0.007 0.000 0.289 201 I C 1.948 178.106 176.117 0.069 0.000 1.197 201 I CA 0.427 61.795 61.300 0.113 0.000 1.432 201 I CB 0.594 38.645 38.000 0.085 0.000 1.359 201 I HN 0.322 nan 8.210 nan 0.000 0.571 202 R N 5.659 126.210 120.500 0.085 0.000 2.066 202 R HA -0.053 4.283 4.340 -0.007 0.000 0.232 202 R C -0.049 176.254 176.300 0.006 0.000 1.131 202 R CA 1.307 57.431 56.100 0.041 0.000 0.955 202 R CB 0.300 30.634 30.300 0.056 0.000 0.851 202 R HN 0.828 nan 8.270 nan 0.000 0.432 203 E N -0.626 119.586 120.200 0.021 0.000 2.380 203 E HA 0.238 4.584 4.350 -0.007 0.000 0.281 203 E C -1.537 175.047 176.600 -0.026 0.000 0.999 203 E CA -0.773 55.595 56.400 -0.053 0.000 0.800 203 E CB 1.270 30.911 29.700 -0.098 0.000 1.228 203 E HN 0.024 nan 8.360 nan 0.000 0.436 204 M N 2.341 121.877 119.600 -0.107 0.000 2.457 204 M HA 0.413 4.889 4.480 -0.007 0.000 0.300 204 M C -2.000 174.201 176.300 -0.164 0.000 1.141 204 M CA -0.788 54.491 55.300 -0.035 0.000 0.901 204 M CB 2.105 34.701 32.600 -0.006 0.000 1.687 204 M HN 0.663 nan 8.290 nan 0.000 0.449 205 Y N 3.476 123.763 120.300 -0.022 0.000 2.313 205 Y HA 0.464 5.010 4.550 -0.007 0.000 0.332 205 Y C -0.457 175.421 175.900 -0.037 0.000 1.071 205 Y CA -0.628 57.451 58.100 -0.034 0.000 1.169 205 Y CB 1.177 39.624 38.460 -0.022 0.000 1.192 205 Y HN 0.500 nan 8.280 nan 0.000 0.487 206 L N 4.225 125.471 121.223 0.038 0.000 2.337 206 L HA 0.703 5.039 4.340 -0.007 0.000 0.269 206 L C -0.306 176.574 176.870 0.018 0.000 1.018 206 L CA -0.724 54.125 54.840 0.014 0.000 0.876 206 L CB 0.147 42.178 42.059 -0.046 0.000 1.236 206 L HN 0.652 nan 8.230 nan 0.000 0.436 207 A N 3.286 126.164 122.820 0.098 0.000 2.401 207 A HA 0.667 4.983 4.320 -0.007 0.000 0.259 207 A C 0.169 177.972 177.584 0.365 0.000 1.103 207 A CA 0.119 52.279 52.037 0.205 0.000 0.789 207 A CB 0.405 19.589 19.000 0.307 0.000 1.035 207 A HN 0.727 nan 8.150 nan 0.000 0.491 208 T N 1.286 116.070 114.554 0.383 0.000 2.853 208 T HA 0.492 4.838 4.350 -0.007 0.000 0.311 208 T C 0.136 175.004 174.700 0.280 0.000 1.307 208 T CA -0.539 61.762 62.100 0.335 0.000 1.019 208 T CB 0.696 69.624 68.868 0.100 0.000 1.264 208 T HN 0.440 nan 8.240 nan 0.000 0.497 209 L N 1.065 122.319 121.223 0.052 0.000 2.640 209 L HA 0.346 4.682 4.340 -0.007 0.000 0.230 209 L C 0.777 177.704 176.870 0.096 0.000 1.123 209 L CA -0.200 54.654 54.840 0.024 0.000 0.900 209 L CB 0.272 42.199 42.059 -0.220 0.000 1.146 209 L HN 0.600 nan 8.230 nan 0.000 0.484 210 D N 1.778 122.276 120.400 0.163 0.000 2.458 210 D HA -0.066 4.570 4.640 -0.007 0.000 0.243 210 D C 0.229 176.728 176.300 0.332 0.000 1.146 210 D CA 0.281 54.426 54.000 0.242 0.000 0.877 210 D CB 1.364 42.361 40.800 0.329 0.000 1.176 210 D HN 0.233 nan 8.370 nan 0.000 0.461 211 D N 0.271 120.795 120.400 0.208 0.000 2.368 211 D HA -0.042 4.594 4.640 -0.007 0.000 0.218 211 D C 0.864 177.193 176.300 0.049 0.000 1.112 211 D CA -0.107 53.989 54.000 0.159 0.000 0.834 211 D CB -0.035 40.837 40.800 0.120 0.000 0.953 211 D HN 0.170 nan 8.370 nan 0.000 0.505 212 S N -0.777 114.970 115.700 0.079 0.000 2.733 212 S HA 0.216 4.682 4.470 -0.007 0.000 0.247 212 S C 0.298 174.939 174.600 0.067 0.000 1.043 212 S CA -0.975 57.250 58.200 0.041 0.000 1.066 212 S CB -1.048 62.202 63.200 0.084 0.000 1.045 212 S HN 0.218 nan 8.310 nan 0.000 0.586 213 F N 3.483 123.536 119.950 0.172 0.000 2.450 213 F HA 0.750 5.273 4.527 -0.007 0.000 0.339 213 F C 0.439 176.302 175.800 0.105 0.000 1.146 213 F CA -0.861 57.184 58.000 0.075 0.000 1.267 213 F CB 0.099 39.065 39.000 -0.057 0.000 1.178 213 F HN 0.145 nan 8.300 nan 0.000 0.585 214 S N 0.424 116.234 115.700 0.183 0.000 2.652 214 S HA 0.229 4.695 4.470 -0.007 0.000 0.270 214 S C 0.853 175.508 174.600 0.093 0.000 1.243 214 S CA -0.223 58.032 58.200 0.093 0.000 0.999 214 S CB 1.543 64.780 63.200 0.062 0.000 0.973 214 S HN 0.817 nan 8.310 nan 0.000 0.544 215 E N 0.682 120.914 120.200 0.052 0.000 2.110 215 E HA -0.176 4.170 4.350 -0.007 0.000 0.193 215 E C 1.764 178.353 176.600 -0.018 0.000 0.988 215 E CA 1.766 58.180 56.400 0.024 0.000 0.804 215 E CB -0.390 29.312 29.700 0.003 0.000 0.745 215 E HN 0.801 nan 8.360 nan 0.000 0.458 216 E N -0.394 119.797 120.200 -0.015 0.000 2.058 216 E HA -0.156 4.190 4.350 -0.007 0.000 0.194 216 E C 1.935 178.466 176.600 -0.115 0.000 0.997 216 E CA 2.144 58.527 56.400 -0.029 0.000 0.801 216 E CB -0.763 28.946 29.700 0.015 0.000 0.746 216 E HN 0.286 nan 8.360 nan 0.000 0.450 217 T N 0.718 115.152 114.554 -0.201 0.000 2.684 217 T HA -0.133 4.213 4.350 -0.007 0.000 0.267 217 T C 1.937 176.340 174.700 -0.496 0.000 1.036 217 T CA 1.630 63.369 62.100 -0.601 0.000 1.148 217 T CB -0.369 68.081 68.868 -0.696 0.000 0.863 217 T HN 0.166 nan 8.240 nan 0.000 0.436 218 I N 1.604 122.036 120.570 -0.230 0.000 2.151 218 I HA -0.255 3.911 4.170 -0.007 0.000 0.243 218 I C 2.383 178.433 176.117 -0.113 0.000 1.080 218 I CA 1.157 62.363 61.300 -0.157 0.000 1.339 218 I CB -0.381 37.596 38.000 -0.037 0.000 1.039 218 I HN 0.192 nan 8.210 nan 0.000 0.409 219 N N 0.752 119.397 118.700 -0.090 0.000 2.188 219 N HA -0.069 4.668 4.740 -0.007 0.000 0.184 219 N C 1.879 177.403 175.510 0.024 0.000 1.018 219 N CA 1.263 54.298 53.050 -0.026 0.000 0.858 219 N CB -0.265 38.200 38.487 -0.037 0.000 0.989 219 N HN 0.354 nan 8.380 nan 0.000 0.426 220 I N 0.759 121.297 120.570 -0.053 0.000 2.252 220 I HA -0.202 3.965 4.170 -0.007 0.000 0.245 220 I C 1.991 178.105 176.117 -0.004 0.000 1.102 220 I CA 0.716 62.014 61.300 -0.003 0.000 1.385 220 I CB -0.184 37.829 38.000 0.022 0.000 1.064 220 I HN 0.049 nan 8.210 nan 0.000 0.414 221 L N -0.509 120.643 121.223 -0.119 0.000 2.042 221 L HA -0.274 4.062 4.340 -0.007 0.000 0.210 221 L C 2.700 179.557 176.870 -0.022 0.000 1.076 221 L CA 1.588 56.381 54.840 -0.080 0.000 0.749 221 L CB -0.799 41.142 42.059 -0.197 0.000 0.893 221 L HN 0.254 nan 8.230 nan 0.000 0.432 222 Y N 0.865 121.095 120.300 -0.118 0.000 2.165 222 Y HA -0.309 4.237 4.550 -0.007 0.000 0.286 222 Y C 2.724 178.587 175.900 -0.060 0.000 1.155 222 Y CA 1.943 59.987 58.100 -0.092 0.000 1.164 222 Y CB -0.112 38.299 38.460 -0.082 0.000 0.978 222 Y HN 0.152 nan 8.280 nan 0.000 0.513 223 E N 0.494 120.716 120.200 0.036 0.000 2.204 223 E HA -0.142 4.204 4.350 -0.007 0.000 0.194 223 E C 1.811 178.362 176.600 -0.082 0.000 0.989 223 E CA 1.005 57.385 56.400 -0.035 0.000 0.824 223 E CB -0.214 29.518 29.700 0.053 0.000 0.756 223 E HN 0.533 nan 8.360 nan 0.000 0.477 224 A N 0.846 123.634 122.820 -0.053 0.000 2.251 224 A HA 0.017 4.333 4.320 -0.007 0.000 0.209 224 A C 0.448 177.979 177.584 -0.088 0.000 1.187 224 A CA 0.204 52.216 52.037 -0.041 0.000 0.823 224 A CB -0.196 18.815 19.000 0.019 0.000 0.846 224 A HN 0.327 nan 8.150 nan 0.000 0.486 225 N N -0.931 117.666 118.700 -0.172 0.000 2.735 225 N HA -0.129 4.607 4.740 -0.007 0.000 0.248 225 N C -0.619 174.785 175.510 -0.176 0.000 1.083 225 N CA 1.048 53.974 53.050 -0.207 0.000 0.703 225 N CB -1.474 36.916 38.487 -0.162 0.000 1.005 225 N HN 0.256 nan 8.380 nan 0.000 0.550 226 V N 0.951 120.774 119.914 -0.152 0.000 2.417 226 V HA 0.455 4.571 4.120 -0.007 0.000 0.291 226 V C 0.504 176.488 176.094 -0.184 0.000 1.024 226 V CA -0.715 61.494 62.300 -0.152 0.000 0.861 226 V CB 2.317 34.093 31.823 -0.078 0.000 0.985 226 V HN -0.031 nan 8.190 nan 0.000 0.436 227 V N 5.694 125.450 119.914 -0.264 0.000 2.417 227 V HA 0.407 4.523 4.120 -0.007 0.000 0.291 227 V C 0.026 175.997 176.094 -0.205 0.000 1.024 227 V CA -0.711 61.446 62.300 -0.238 0.000 0.861 227 V CB 1.892 33.514 31.823 -0.335 0.000 0.985 227 V HN 0.610 nan 8.190 nan 0.000 0.436 228 V N 5.685 125.469 119.914 -0.216 0.000 2.614 228 V HA 0.329 4.445 4.120 -0.007 0.000 0.291 228 V C 0.075 176.052 176.094 -0.195 0.000 1.049 228 V CA -0.191 61.946 62.300 -0.271 0.000 1.038 228 V CB 1.495 33.013 31.823 -0.508 0.000 0.980 228 V HN 0.611 nan 8.190 nan 0.000 0.481 229 V N 4.307 124.098 119.914 -0.206 0.000 2.487 229 V HA 0.670 4.786 4.120 -0.007 0.000 0.298 229 V C 0.037 175.814 176.094 -0.528 0.000 1.028 229 V CA -0.097 62.006 62.300 -0.328 0.000 0.860 229 V CB 1.847 33.488 31.823 -0.303 0.000 0.991 229 V HN 1.029 nan 8.190 nan 0.000 0.427 230 T N 2.163 116.407 114.554 -0.517 0.000 2.654 230 T HA 0.542 4.889 4.350 -0.007 0.000 0.289 230 T C 0.069 174.685 174.700 -0.139 0.000 1.062 230 T CA 0.222 62.143 62.100 -0.300 0.000 1.041 230 T CB 1.920 70.835 68.868 0.079 0.000 1.417 230 T HN 0.884 nan 8.240 nan 0.000 0.510 231 T N 0.143 114.871 114.554 0.290 0.000 2.813 231 T HA 0.289 4.635 4.350 -0.007 0.000 0.297 231 T C 1.621 176.447 174.700 0.211 0.000 1.036 231 T CA -0.275 62.048 62.100 0.372 0.000 1.044 231 T CB 0.348 69.400 68.868 0.306 0.000 0.993 231 T HN 0.311 nan 8.240 nan 0.000 0.535 232 V N 1.019 121.048 119.914 0.192 0.000 2.295 232 V HA -0.144 3.972 4.120 -0.007 0.000 0.246 232 V C 2.842 179.016 176.094 0.132 0.000 1.049 232 V CA 2.364 64.746 62.300 0.136 0.000 1.024 232 V CB -1.105 30.784 31.823 0.110 0.000 0.648 232 V HN 1.073 nan 8.190 nan 0.000 0.447 233 E N 0.436 120.710 120.200 0.124 0.000 2.058 233 E HA -0.307 4.039 4.350 -0.007 0.000 0.194 233 E C 2.118 178.806 176.600 0.147 0.000 0.997 233 E CA 1.845 58.307 56.400 0.104 0.000 0.801 233 E CB -0.197 29.538 29.700 0.058 0.000 0.746 233 E HN 0.591 nan 8.360 nan 0.000 0.450 234 N N 0.682 119.485 118.700 0.171 0.000 2.142 234 N HA -0.175 4.561 4.740 -0.007 0.000 0.186 234 N C 1.598 177.279 175.510 0.286 0.000 1.023 234 N CA 1.309 54.498 53.050 0.231 0.000 0.852 234 N CB -0.082 38.553 38.487 0.247 0.000 0.998 234 N HN 0.083 nan 8.380 nan 0.000 0.424 235 K N 0.056 120.606 120.400 0.251 0.000 2.032 235 K HA -0.090 4.227 4.320 -0.007 0.000 0.209 235 K C 1.176 177.882 176.600 0.177 0.000 1.048 235 K CA 1.326 57.767 56.287 0.256 0.000 0.927 235 K CB -0.072 32.526 32.500 0.163 0.000 0.712 235 K HN 0.211 nan 8.250 nan 0.000 0.441 236 N N -0.005 118.781 118.700 0.144 0.000 2.331 236 N HA -0.122 4.614 4.740 -0.007 0.000 0.180 236 N C 1.441 177.010 175.510 0.099 0.000 1.019 236 N CA 0.718 53.830 53.050 0.103 0.000 0.881 236 N CB -0.214 38.331 38.487 0.096 0.000 0.972 236 N HN 0.175 nan 8.380 nan 0.000 0.435 237 F N 1.339 121.268 119.950 -0.035 0.000 2.187 237 F HA 0.082 4.605 4.527 -0.006 0.000 0.295 237 F C 1.764 177.455 175.800 -0.181 0.000 1.091 237 F CA 1.187 59.136 58.000 -0.084 0.000 1.308 237 F CB 0.374 39.334 39.000 -0.067 0.000 1.030 237 F HN -0.184 nan 8.300 nan 0.000 0.487 238 K N -1.585 118.623 120.400 -0.320 0.000 2.435 238 K HA 0.129 4.445 4.320 -0.007 0.000 0.199 238 K C -0.345 175.627 176.600 -1.046 0.000 1.153 238 K CA 0.427 56.227 56.287 -0.811 0.000 0.974 238 K CB 0.547 32.489 32.500 -0.931 0.000 0.997 238 K HN 0.305 nan 8.250 nan 0.000 0.547 239 Y N 0.431 120.657 120.300 -0.123 0.000 2.696 239 Y HA 0.286 4.832 4.550 -0.007 0.000 0.255 239 Y C 1.465 177.332 175.900 -0.055 0.000 1.103 239 Y CA -0.435 57.608 58.100 -0.096 0.000 1.126 239 Y CB 0.719 39.140 38.460 -0.064 0.000 1.197 239 Y HN -0.180 nan 8.280 nan 0.000 0.574 240 K N 1.700 122.098 120.400 -0.004 0.000 2.032 240 K HA -0.217 4.099 4.320 -0.007 0.000 0.209 240 K C 1.855 178.465 176.600 0.017 0.000 1.048 240 K CA 2.139 58.432 56.287 0.010 0.000 0.927 240 K CB -0.032 32.449 32.500 -0.031 0.000 0.712 240 K HN 0.536 nan 8.250 nan 0.000 0.441 241 N N 0.459 119.156 118.700 -0.004 0.000 2.309 241 N HA -0.173 4.563 4.740 -0.007 0.000 0.182 241 N C 0.307 175.821 175.510 0.007 0.000 1.018 241 N CA 0.693 53.740 53.050 -0.006 0.000 0.876 241 N CB -0.557 37.915 38.487 -0.025 0.000 0.972 241 N HN 0.043 nan 8.380 nan 0.000 0.434 242 N N 2.231 120.950 118.700 0.033 0.000 2.439 242 N HA -0.003 4.733 4.740 -0.007 0.000 0.243 242 N C 0.353 175.872 175.510 0.015 0.000 1.088 242 N CA -0.273 52.792 53.050 0.026 0.000 0.940 242 N CB 0.282 38.816 38.487 0.080 0.000 1.180 242 N HN 0.309 nan 8.380 nan 0.000 0.505 243 N N 3.567 122.261 118.700 -0.011 0.000 2.571 243 N HA -0.095 4.641 4.740 -0.007 0.000 0.189 243 N C 0.689 176.194 175.510 -0.009 0.000 1.154 243 N CA 0.831 53.879 53.050 -0.004 0.000 0.907 243 N CB -0.025 38.458 38.487 -0.006 0.000 0.977 243 N HN 0.468 nan 8.380 nan 0.000 0.449 244 R N -0.536 119.941 120.500 -0.038 0.000 2.276 244 R HA 0.225 4.561 4.340 -0.007 0.000 0.196 244 R C -0.284 176.003 176.300 -0.021 0.000 0.961 244 R CA 0.100 56.181 56.100 -0.032 0.000 1.024 244 R CB 0.552 30.779 30.300 -0.121 0.000 0.940 244 R HN 0.068 nan 8.270 nan 0.000 0.480 245 V N 2.213 122.116 119.914 -0.018 0.000 2.398 245 V HA 0.314 4.430 4.120 -0.007 0.000 0.286 245 V C -0.057 176.031 176.094 -0.011 0.000 1.026 245 V CA -0.538 61.739 62.300 -0.038 0.000 0.868 245 V CB 1.849 33.639 31.823 -0.054 0.000 0.982 245 V HN 0.102 nan 8.190 nan 0.000 0.443 246 L N 3.747 124.949 121.223 -0.034 0.000 2.332 246 L HA 0.686 5.022 4.340 -0.007 0.000 0.269 246 L C 0.622 177.453 176.870 -0.065 0.000 1.016 246 L CA -0.530 54.301 54.840 -0.015 0.000 0.809 246 L CB 2.467 44.539 42.059 0.021 0.000 1.280 246 L HN 0.769 nan 8.230 nan 0.000 0.447 247 T N -3.315 111.217 114.554 -0.036 0.000 2.927 247 T HA 0.328 4.674 4.350 -0.007 0.000 0.281 247 T C 0.940 175.583 174.700 -0.095 0.000 0.998 247 T CA -0.492 61.571 62.100 -0.061 0.000 1.019 247 T CB 0.799 69.697 68.868 0.049 0.000 1.061 247 T HN 0.271 nan 8.240 nan 0.000 0.518 248 F N 0.574 120.574 119.950 0.082 0.000 2.202 248 F HA 0.001 4.524 4.527 -0.006 0.000 0.301 248 F C 2.424 178.243 175.800 0.032 0.000 1.082 248 F CA 1.276 59.313 58.000 0.061 0.000 1.313 248 F CB -0.852 38.193 39.000 0.076 0.000 1.024 248 F HN 0.602 nan 8.300 nan 0.000 0.495 249 E N 0.280 120.595 120.200 0.192 0.000 2.077 249 E HA -0.182 4.164 4.350 -0.007 0.000 0.193 249 E C 1.911 178.553 176.600 0.071 0.000 0.989 249 E CA 1.534 57.997 56.400 0.106 0.000 0.800 249 E CB -0.429 29.320 29.700 0.081 0.000 0.746 249 E HN 0.287 nan 8.360 nan 0.000 0.452 250 D N -0.134 120.304 120.400 0.063 0.000 2.097 250 D HA -0.180 4.456 4.640 -0.007 0.000 0.195 250 D C 1.945 178.271 176.300 0.045 0.000 0.989 250 D CA 0.993 55.025 54.000 0.055 0.000 0.827 250 D CB -0.323 40.513 40.800 0.059 0.000 0.966 250 D HN 0.178 nan 8.370 nan 0.000 0.456 251 M N 0.217 119.837 119.600 0.034 0.000 2.080 251 M HA -0.167 4.309 4.480 -0.007 0.000 0.260 251 M C 1.878 178.135 176.300 -0.072 0.000 1.068 251 M CA 1.176 56.442 55.300 -0.056 0.000 1.109 251 M CB 0.073 32.644 32.600 -0.048 0.000 1.342 251 M HN -0.034 nan 8.290 nan 0.000 0.405 252 L N 0.176 121.403 121.223 0.008 0.000 2.083 252 L HA -0.213 4.123 4.340 -0.007 0.000 0.209 252 L C 2.455 179.325 176.870 0.001 0.000 1.083 252 L CA 1.745 56.587 54.840 0.003 0.000 0.752 252 L CB -1.442 40.636 42.059 0.033 0.000 0.899 252 L HN 0.451 nan 8.230 nan 0.000 0.433 253 Q N -0.106 119.702 119.800 0.013 0.000 2.084 253 Q HA -0.144 4.192 4.340 -0.007 0.000 0.202 253 Q C 2.355 178.364 176.000 0.015 0.000 0.978 253 Q CA 2.192 58.007 55.803 0.020 0.000 0.844 253 Q CB -0.116 28.639 28.738 0.029 0.000 0.898 253 Q HN 0.312 nan 8.270 nan 0.000 0.426 254 S N 0.014 115.715 115.700 0.002 0.000 2.368 254 S HA -0.112 4.354 4.470 -0.007 0.000 0.225 254 S C 1.894 176.484 174.600 -0.016 0.000 1.030 254 S CA 0.967 59.168 58.200 0.002 0.000 0.999 254 S CB -0.562 62.638 63.200 -0.001 0.000 0.844 254 S HN 0.594 nan 8.310 nan 0.000 0.459 255 A N 1.100 123.884 122.820 -0.060 0.000 1.930 255 A HA -0.076 4.240 4.320 -0.007 0.000 0.217 255 A C 2.094 179.689 177.584 0.018 0.000 1.175 255 A CA 1.749 53.760 52.037 -0.043 0.000 0.627 255 A CB -0.553 18.400 19.000 -0.079 0.000 0.815 255 A HN 0.449 nan 8.150 nan 0.000 0.443 256 M N 0.222 119.834 119.600 0.020 0.000 2.132 256 M HA -0.086 4.391 4.480 -0.007 0.000 0.263 256 M C 1.696 178.029 176.300 0.054 0.000 1.065 256 M CA 1.933 57.258 55.300 0.041 0.000 1.122 256 M CB -0.603 32.018 32.600 0.035 0.000 1.365 256 M HN 0.525 nan 8.290 nan 0.000 0.411 257 E N -0.384 119.843 120.200 0.046 0.000 2.077 257 E HA -0.177 4.169 4.350 -0.007 0.000 0.193 257 E C 2.032 178.672 176.600 0.066 0.000 0.989 257 E CA 1.544 57.972 56.400 0.047 0.000 0.800 257 E CB -0.341 29.383 29.700 0.039 0.000 0.746 257 E HN 0.489 nan 8.360 nan 0.000 0.452 258 L N 0.965 122.243 121.223 0.092 0.000 2.093 258 L HA -0.155 4.181 4.340 -0.007 0.000 0.208 258 L C 2.711 179.738 176.870 0.262 0.000 1.085 258 L CA 1.172 56.105 54.840 0.154 0.000 0.755 258 L CB -0.478 41.692 42.059 0.185 0.000 0.904 258 L HN 0.201 nan 8.230 nan 0.000 0.435 259 S N 0.117 115.956 115.700 0.231 0.000 2.400 259 S HA -0.222 4.244 4.470 -0.007 0.000 0.232 259 S C 2.045 176.793 174.600 0.247 0.000 1.025 259 S CA 0.886 59.257 58.200 0.286 0.000 0.993 259 S CB -0.421 62.868 63.200 0.149 0.000 0.808 259 S HN 0.384 nan 8.310 nan 0.000 0.478 260 R N 1.427 122.006 120.500 0.131 0.000 2.152 260 R HA 0.033 4.369 4.340 -0.007 0.000 0.232 260 R C 2.174 178.483 176.300 0.015 0.000 1.117 260 R CA 1.406 57.548 56.100 0.069 0.000 0.981 260 R CB -0.299 30.022 30.300 0.035 0.000 0.870 260 R HN 0.540 nan 8.270 nan 0.000 0.451 261 K N -0.832 119.543 120.400 -0.042 0.000 2.439 261 K HA -0.116 4.200 4.320 -0.007 0.000 0.197 261 K C 0.827 177.163 176.600 -0.440 0.000 1.041 261 K CA 0.883 57.008 56.287 -0.270 0.000 0.970 261 K CB 0.117 32.388 32.500 -0.380 0.000 0.773 261 K HN 0.301 nan 8.250 nan 0.000 0.479 262 W N 0.588 121.889 121.300 0.002 0.000 3.127 262 W HA 0.187 4.843 4.660 -0.006 0.000 0.344 262 W C 1.501 178.019 176.519 -0.001 0.000 1.151 262 W CA -0.729 56.622 57.345 0.010 0.000 1.765 262 W CB 0.079 29.570 29.460 0.053 0.000 1.085 262 W HN 0.018 nan 8.180 nan 0.000 0.596 263 N N 1.531 120.315 118.700 0.141 0.000 2.013 263 N HA -0.145 4.591 4.740 -0.007 0.000 0.195 263 N C 0.475 176.015 175.510 0.050 0.000 1.051 263 N CA 1.599 54.703 53.050 0.090 0.000 0.851 263 N CB -0.639 37.877 38.487 0.048 0.000 1.044 263 N HN 0.395 nan 8.380 nan 0.000 0.422 264 N N 0.520 119.217 118.700 -0.006 0.000 2.914 264 N HA 0.131 4.867 4.740 -0.007 0.000 0.304 264 N C -0.765 174.684 175.510 -0.102 0.000 1.727 264 N CA -0.299 52.729 53.050 -0.036 0.000 0.986 264 N CB 1.102 39.570 38.487 -0.032 0.000 1.297 264 N HN -0.113 nan 8.380 nan 0.000 0.490 265 V N 1.706 121.531 119.914 -0.148 0.000 2.461 265 V HA 0.273 4.389 4.120 -0.007 0.000 0.275 265 V C 0.252 176.081 176.094 -0.442 0.000 1.047 265 V CA -0.347 61.756 62.300 -0.327 0.000 0.955 265 V CB 1.145 32.729 31.823 -0.398 0.000 0.988 265 V HN 0.557 nan 8.190 nan 0.000 0.471 266 S N 6.940 122.433 115.700 -0.344 0.000 2.452 266 S HA 0.580 5.046 4.470 -0.007 0.000 0.284 266 S C -0.886 173.535 174.600 -0.298 0.000 1.171 266 S CA -0.519 57.532 58.200 -0.249 0.000 1.064 266 S CB 0.488 63.616 63.200 -0.120 0.000 0.967 266 S HN 0.635 nan 8.310 nan 0.000 0.484 267 Y N 1.542 121.838 120.300 -0.007 0.000 2.352 267 Y HA 0.436 4.982 4.550 -0.007 0.000 0.326 267 Y C 1.535 177.423 175.900 -0.020 0.000 1.166 267 Y CA -0.866 57.232 58.100 -0.003 0.000 1.182 267 Y CB 0.866 39.321 38.460 -0.009 0.000 1.216 267 Y HN 0.831 nan 8.280 nan 0.000 0.474 268 T N -1.914 112.736 114.554 0.160 0.000 2.855 268 T HA -0.035 4.311 4.350 -0.007 0.000 0.322 268 T C 0.694 175.433 174.700 0.065 0.000 1.088 268 T CA -0.437 61.712 62.100 0.082 0.000 1.104 268 T CB 0.611 69.516 68.868 0.063 0.000 0.996 268 T HN 0.602 nan 8.240 nan 0.000 0.549 269 D N 0.673 121.091 120.400 0.030 0.000 2.144 269 D HA -0.114 4.522 4.640 -0.007 0.000 0.199 269 D C 2.247 178.545 176.300 -0.004 0.000 0.984 269 D CA 1.515 55.520 54.000 0.007 0.000 0.834 269 D CB -0.606 40.199 40.800 0.008 0.000 0.955 269 D HN 0.633 nan 8.370 nan 0.000 0.465 270 S N 0.494 116.197 115.700 0.005 0.000 2.353 270 S HA -0.243 4.223 4.470 -0.007 0.000 0.222 270 S C 1.917 176.504 174.600 -0.021 0.000 1.035 270 S CA 1.751 59.949 58.200 -0.004 0.000 1.025 270 S CB -0.107 63.096 63.200 0.005 0.000 0.902 270 S HN 0.272 nan 8.310 nan 0.000 0.440 271 E N 0.436 120.632 120.200 -0.007 0.000 2.072 271 E HA -0.169 4.177 4.350 -0.007 0.000 0.191 271 E C 2.211 178.712 176.600 -0.165 0.000 0.985 271 E CA 1.118 57.486 56.400 -0.054 0.000 0.801 271 E CB -0.204 29.513 29.700 0.028 0.000 0.750 271 E HN 0.559 nan 8.360 nan 0.000 0.452 272 K N 0.667 120.994 120.400 -0.122 0.000 2.063 272 K HA -0.239 4.077 4.320 -0.007 0.000 0.208 272 K C 2.150 178.650 176.600 -0.167 0.000 1.048 272 K CA 1.918 58.091 56.287 -0.189 0.000 0.928 272 K CB -0.121 32.313 32.500 -0.111 0.000 0.713 272 K HN 0.275 nan 8.250 nan 0.000 0.442 273 E N 0.077 120.218 120.200 -0.098 0.000 2.152 273 E HA -0.192 4.154 4.350 -0.007 0.000 0.192 273 E C 1.455 178.013 176.600 -0.069 0.000 0.983 273 E CA 1.072 57.434 56.400 -0.063 0.000 0.818 273 E CB -0.056 29.629 29.700 -0.026 0.000 0.758 273 E HN 0.411 nan 8.360 nan 0.000 0.467 274 E N 0.897 121.046 120.200 -0.085 0.000 2.072 274 E HA -0.112 4.234 4.350 -0.007 0.000 0.191 274 E C 2.193 178.728 176.600 -0.109 0.000 0.985 274 E CA 1.158 57.508 56.400 -0.083 0.000 0.801 274 E CB -0.100 29.554 29.700 -0.076 0.000 0.750 274 E HN 0.370 nan 8.360 nan 0.000 0.452 275 I N 1.243 121.711 120.570 -0.170 0.000 2.179 275 I HA -0.323 3.843 4.170 -0.007 0.000 0.242 275 I C 2.855 178.896 176.117 -0.126 0.000 1.088 275 I CA 1.257 62.440 61.300 -0.194 0.000 1.357 275 I CB -0.291 37.503 38.000 -0.344 0.000 1.051 275 I HN 0.149 nan 8.210 nan 0.000 0.409 276 Q N 0.949 120.684 119.800 -0.108 0.000 2.077 276 Q HA -0.313 4.023 4.340 -0.007 0.000 0.206 276 Q C 2.226 178.205 176.000 -0.036 0.000 0.989 276 Q CA 2.017 57.796 55.803 -0.041 0.000 0.853 276 Q CB -0.100 28.637 28.738 -0.001 0.000 0.907 276 Q HN 0.540 nan 8.270 nan 0.000 0.418 277 Q N -0.348 119.423 119.800 -0.047 0.000 2.061 277 Q HA -0.182 4.154 4.340 -0.007 0.000 0.204 277 Q C 2.313 178.272 176.000 -0.068 0.000 0.984 277 Q CA 1.641 57.414 55.803 -0.049 0.000 0.846 277 Q CB -0.242 28.468 28.738 -0.047 0.000 0.902 277 Q HN 0.333 nan 8.270 nan 0.000 0.421 278 S N 0.307 115.961 115.700 -0.075 0.000 2.359 278 S HA -0.150 4.316 4.470 -0.007 0.000 0.224 278 S C 1.893 176.427 174.600 -0.109 0.000 1.035 278 S CA 1.005 59.155 58.200 -0.084 0.000 1.018 278 S CB -0.200 62.955 63.200 -0.074 0.000 0.876 278 S HN 0.289 nan 8.310 nan 0.000 0.448 279 I N 1.091 121.606 120.570 -0.091 0.000 2.179 279 I HA -0.174 3.992 4.170 -0.007 0.000 0.242 279 I C 2.243 178.245 176.117 -0.192 0.000 1.088 279 I CA 1.108 62.339 61.300 -0.116 0.000 1.357 279 I CB -0.379 37.620 38.000 -0.001 0.000 1.051 279 I HN 0.291 nan 8.210 nan 0.000 0.409 280 L N 0.486 121.646 121.223 -0.105 0.000 2.079 280 L HA -0.251 4.085 4.340 -0.007 0.000 0.210 280 L C 2.579 179.370 176.870 -0.131 0.000 1.081 280 L CA 1.371 56.156 54.840 -0.092 0.000 0.752 280 L CB -0.531 41.500 42.059 -0.047 0.000 0.896 280 L HN 0.183 nan 8.230 nan 0.000 0.433 281 K N 0.075 120.391 120.400 -0.140 0.000 2.063 281 K HA -0.221 4.095 4.320 -0.007 0.000 0.208 281 K C 2.159 178.629 176.600 -0.218 0.000 1.048 281 K CA 1.517 57.713 56.287 -0.151 0.000 0.928 281 K CB -0.011 32.412 32.500 -0.129 0.000 0.713 281 K HN 0.300 nan 8.250 nan 0.000 0.442 282 Q N -0.228 119.384 119.800 -0.314 0.000 2.123 282 Q HA -0.045 4.291 4.340 -0.007 0.000 0.199 282 Q C 2.084 177.837 176.000 -0.412 0.000 0.966 282 Q CA 1.362 56.902 55.803 -0.438 0.000 0.845 282 Q CB -0.026 28.284 28.738 -0.713 0.000 0.907 282 Q HN 0.345 nan 8.270 nan 0.000 0.439 283 I N 0.831 121.164 120.570 -0.394 0.000 2.264 283 I HA -0.293 3.874 4.170 -0.007 0.000 0.248 283 I C 2.377 178.458 176.117 -0.061 0.000 1.111 283 I CA 1.173 62.398 61.300 -0.125 0.000 1.382 283 I CB -0.184 37.785 38.000 -0.052 0.000 1.060 283 I HN 0.289 nan 8.210 nan 0.000 0.418 284 E N 1.132 121.260 120.200 -0.120 0.000 2.051 284 E HA -0.272 4.074 4.350 -0.007 0.000 0.192 284 E C 2.073 178.583 176.600 -0.148 0.000 0.991 284 E CA 1.363 57.697 56.400 -0.110 0.000 0.799 284 E CB 0.164 29.794 29.700 -0.117 0.000 0.748 284 E HN 0.157 nan 8.360 nan 0.000 0.449 285 K N -0.270 119.975 120.400 -0.259 0.000 2.103 285 K HA -0.145 4.171 4.320 -0.007 0.000 0.207 285 K C 0.969 177.276 176.600 -0.490 0.000 1.048 285 K CA 1.227 57.245 56.287 -0.449 0.000 0.930 285 K CB -0.236 31.849 32.500 -0.691 0.000 0.716 285 K HN 0.274 nan 8.250 nan 0.000 0.444 286 Y N -0.273 120.013 120.300 -0.023 0.000 2.708 286 Y HA 0.257 4.803 4.550 -0.007 0.000 0.287 286 Y C 1.684 177.679 175.900 0.158 0.000 1.145 286 Y CA -0.562 57.623 58.100 0.142 0.000 1.249 286 Y CB 0.048 38.585 38.460 0.128 0.000 1.152 286 Y HN -0.070 nan 8.280 nan 0.000 0.532 287 S N 0.281 116.044 115.700 0.105 0.000 2.407 287 S HA -0.237 4.229 4.470 -0.007 0.000 0.235 287 S C 1.221 175.788 174.600 -0.056 0.000 1.036 287 S CA 2.182 60.395 58.200 0.021 0.000 1.013 287 S CB -0.122 63.055 63.200 -0.039 0.000 0.820 287 S HN 0.553 nan 8.310 nan 0.000 0.476 288 D N -0.815 119.447 120.400 -0.229 0.000 2.340 288 D HA 0.177 4.813 4.640 -0.007 0.000 0.220 288 D C -0.639 175.175 176.300 -0.810 0.000 1.039 288 D CA 0.328 53.980 54.000 -0.580 0.000 0.866 288 D CB 0.184 40.471 40.800 -0.854 0.000 0.913 288 D HN 0.327 nan 8.370 nan 0.000 0.523 289 F N -0.387 119.524 119.950 -0.065 0.000 2.564 289 F HA 0.327 4.850 4.527 -0.007 0.000 0.368 289 F C -1.767 174.066 175.800 0.055 0.000 1.127 289 F CA -2.459 55.377 58.000 -0.273 0.000 1.170 289 F CB 1.739 40.496 39.000 -0.404 0.000 1.397 289 F HN -0.211 nan 8.300 nan 0.000 0.493 290 P HA -0.279 nan 4.420 nan 0.000 0.216 290 P C 1.781 179.307 177.300 0.376 0.000 1.154 290 P CA 1.620 64.894 63.100 0.290 0.000 0.865 290 P CB 0.015 31.884 31.700 0.281 0.000 0.789 291 Y N -0.074 120.491 120.300 0.442 0.000 2.224 291 Y HA -0.194 4.352 4.550 -0.006 0.000 0.289 291 Y C 2.000 178.060 175.900 0.266 0.000 1.146 291 Y CA 1.332 59.644 58.100 0.354 0.000 1.182 291 Y CB -0.691 37.999 38.460 0.383 0.000 0.983 291 Y HN -0.267 nan 8.280 nan 0.000 0.524 292 V N -1.303 118.878 119.914 0.444 0.000 2.407 292 V HA -0.236 3.880 4.120 -0.007 0.000 0.245 292 V C 2.280 178.561 176.094 0.313 0.000 1.041 292 V CA 1.428 63.874 62.300 0.243 0.000 1.040 292 V CB -0.625 31.296 31.823 0.163 0.000 0.671 292 V HN 0.300 nan 8.190 nan 0.000 0.455 293 V N 1.070 121.185 119.914 0.335 0.000 2.287 293 V HA -0.275 3.841 4.120 -0.007 0.000 0.248 293 V C 2.353 178.567 176.094 0.200 0.000 1.053 293 V CA 2.292 64.769 62.300 0.296 0.000 1.027 293 V CB -0.900 31.047 31.823 0.206 0.000 0.646 293 V HN 0.575 nan 8.190 nan 0.000 0.447 294 N N -0.627 118.145 118.700 0.120 0.000 2.166 294 N HA -0.189 4.547 4.740 -0.007 0.000 0.186 294 N C 1.705 177.201 175.510 -0.024 0.000 1.019 294 N CA 1.710 54.781 53.050 0.035 0.000 0.856 294 N CB -0.578 37.913 38.487 0.006 0.000 0.993 294 N HN 0.705 nan 8.380 nan 0.000 0.426 295 Y N 0.512 120.683 120.300 -0.215 0.000 2.128 295 Y HA -0.252 4.294 4.550 -0.006 0.000 0.284 295 Y C 1.926 177.695 175.900 -0.219 0.000 1.154 295 Y CA 1.587 59.503 58.100 -0.308 0.000 1.149 295 Y CB -0.655 37.518 38.460 -0.478 0.000 0.976 295 Y HN 0.049 nan 8.280 nan 0.000 0.505 296 Y N 0.861 121.104 120.300 -0.095 0.000 2.242 296 Y HA -0.203 4.343 4.550 -0.007 0.000 0.291 296 Y C 2.662 178.478 175.900 -0.140 0.000 1.137 296 Y CA 1.632 59.635 58.100 -0.162 0.000 1.181 296 Y CB -0.270 38.210 38.460 0.033 0.000 0.989 296 Y HN 0.168 nan 8.280 nan 0.000 0.527 297 R N 0.204 120.751 120.500 0.078 0.000 2.148 297 R HA -0.113 4.223 4.340 -0.007 0.000 0.227 297 R C 1.456 177.751 176.300 -0.008 0.000 1.103 297 R CA 1.509 57.635 56.100 0.043 0.000 0.983 297 R CB -0.538 29.791 30.300 0.048 0.000 0.874 297 R HN 0.233 nan 8.270 nan 0.000 0.451 298 N N 1.419 120.073 118.700 -0.077 0.000 2.120 298 N HA -0.126 4.610 4.740 -0.007 0.000 0.188 298 N C 1.721 177.176 175.510 -0.093 0.000 1.024 298 N CA 1.425 54.421 53.050 -0.091 0.000 0.852 298 N CB -0.230 38.171 38.487 -0.143 0.000 1.003 298 N HN 0.380 nan 8.380 nan 0.000 0.424 299 R N 0.052 120.450 120.500 -0.170 0.000 2.075 299 R HA 0.000 4.336 4.340 -0.007 0.000 0.232 299 R C 1.974 178.270 176.300 -0.008 0.000 1.126 299 R CA 0.521 56.549 56.100 -0.120 0.000 0.963 299 R CB -0.350 29.832 30.300 -0.197 0.000 0.858 299 R HN 0.079 nan 8.270 nan 0.000 0.435 300 L N 0.529 121.773 121.223 0.036 0.000 2.017 300 L HA -0.170 4.166 4.340 -0.007 0.000 0.208 300 L C 2.382 179.388 176.870 0.227 0.000 1.073 300 L CA 1.763 56.677 54.840 0.123 0.000 0.745 300 L CB -0.844 41.288 42.059 0.123 0.000 0.894 300 L HN 0.076 nan 8.230 nan 0.000 0.432 301 S N -1.027 114.768 115.700 0.158 0.000 2.370 301 S HA -0.216 4.250 4.470 -0.007 0.000 0.226 301 S C 2.134 176.844 174.600 0.183 0.000 1.033 301 S CA 1.243 59.550 58.200 0.179 0.000 1.011 301 S CB -0.357 62.889 63.200 0.077 0.000 0.852 301 S HN 0.546 nan 8.310 nan 0.000 0.457 302 A N 0.966 123.846 122.820 0.099 0.000 2.076 302 A HA 0.057 4.373 4.320 -0.007 0.000 0.220 302 A C 2.032 179.656 177.584 0.066 0.000 1.160 302 A CA 1.174 53.256 52.037 0.075 0.000 0.653 302 A CB -0.636 18.392 19.000 0.047 0.000 0.801 302 A HN 0.608 nan 8.150 nan 0.000 0.455 303 L N -2.403 118.835 121.223 0.025 0.000 2.465 303 L HA 0.001 4.337 4.340 -0.007 0.000 0.224 303 L C 1.249 177.896 176.870 -0.372 0.000 1.145 303 L CA 0.623 55.360 54.840 -0.171 0.000 0.834 303 L CB -0.170 41.679 42.059 -0.350 0.000 0.944 303 L HN 0.425 nan 8.230 nan 0.000 0.451 304 F N -1.887 118.088 119.950 0.041 0.000 2.706 304 F HA 0.184 4.707 4.527 -0.007 0.000 0.313 304 F C 0.987 176.803 175.800 0.026 0.000 1.096 304 F CA -0.659 57.360 58.000 0.031 0.000 1.219 304 F CB 0.231 39.243 39.000 0.019 0.000 1.051 304 F HN -0.082 nan 8.300 nan 0.000 0.568 305 D N 0.000 120.493 120.400 0.155 0.000 6.856 305 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 305 D CA 0.000 54.058 54.000 0.097 0.000 0.868 305 D CB 0.000 40.846 40.800 0.076 0.000 0.688 305 D HN 0.000 nan 8.370 nan 0.000 0.683