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 2zvw_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLELRLVQGS LLKKVLEAVK DLVNDANFDC STTGFSLQAM DSSHVALVSL DATA SEQUENCE LLRSEGFEHY RCDRNLSMGM NLGNMSKMLK CAGNDDIITI KADDGSDTVT DATA SEQUENCE FMFESPTQDK IADFEMKLMD IDSEHLGIPD AEYHSIVRMP SGEFSRICKD DATA SEQUENCE LSSIGDTVVI SVTKEGVKFS TAGDIGTANI VLRQNTTVDK PEDAIVIEMN DATA SEQUENCE EPVSLSFALR YMNSFTKATP LSETVTISLS SELPVVVEYK VAEMGYIRYY DATA SEQUENCE LAPKI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 L N 3.315 124.483 121.223 -0.092 0.000 2.362 2 L HA 0.699 5.039 4.340 0.000 0.000 0.275 2 L C -1.328 175.453 176.870 -0.147 0.000 0.998 2 L CA 0.314 55.069 54.840 -0.141 0.000 0.820 2 L CB 1.924 43.916 42.059 -0.112 0.000 1.270 2 L HN 0.778 nan 8.230 nan 0.000 0.415 3 E N 5.328 125.404 120.200 -0.208 0.000 2.432 3 E HA 0.410 4.760 4.350 0.000 0.000 0.272 3 E C -1.981 174.487 176.600 -0.219 0.000 0.937 3 E CA -0.379 55.932 56.400 -0.147 0.000 0.812 3 E CB 0.856 30.525 29.700 -0.053 0.000 1.377 3 E HN 0.633 nan 8.360 nan 0.000 0.399 4 L N 4.047 125.147 121.223 -0.205 0.000 2.298 4 L HA 0.599 4.939 4.340 0.000 0.000 0.284 4 L C 0.032 176.981 176.870 0.131 0.000 1.013 4 L CA -0.791 53.928 54.840 -0.201 0.000 0.824 4 L CB 1.472 43.253 42.059 -0.463 0.000 1.221 4 L HN 0.308 nan 8.230 nan 0.000 0.418 5 R N 3.349 124.023 120.500 0.290 0.000 2.295 5 R HA 0.602 4.942 4.340 0.000 0.000 0.324 5 R C -1.455 175.027 176.300 0.303 0.000 0.968 5 R CA -0.718 55.546 56.100 0.273 0.000 0.837 5 R CB 1.284 31.718 30.300 0.223 0.000 1.133 5 R HN 0.495 nan 8.270 nan 0.000 0.450 6 L N 6.025 127.325 121.223 0.129 0.000 2.319 6 L HA 0.273 4.613 4.340 0.000 0.000 0.281 6 L C 0.347 177.182 176.870 -0.058 0.000 1.005 6 L CA -0.217 54.570 54.840 -0.088 0.000 0.828 6 L CB 1.977 43.867 42.059 -0.282 0.000 1.227 6 L HN 0.590 nan 8.230 nan 0.000 0.415 7 V N 2.671 122.551 119.914 -0.056 0.000 2.295 7 V HA -0.187 3.933 4.120 0.000 0.000 0.246 7 V C 1.271 177.326 176.094 -0.064 0.000 1.049 7 V CA 1.526 63.802 62.300 -0.039 0.000 1.024 7 V CB -0.509 31.296 31.823 -0.029 0.000 0.648 7 V HN 0.869 nan 8.190 nan 0.000 0.447 8 Q N 0.489 120.232 119.800 -0.095 0.000 2.844 8 Q HA 0.223 4.563 4.340 0.000 0.000 0.235 8 Q C 1.431 177.358 176.000 -0.121 0.000 1.336 8 Q CA 0.179 55.923 55.803 -0.098 0.000 1.026 8 Q CB 0.463 29.143 28.738 -0.097 0.000 1.513 8 Q HN 0.543 nan 8.270 nan 0.000 0.577 9 G N 0.835 109.566 108.800 -0.115 0.000 2.462 9 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 9 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 9 G C 1.428 176.232 174.900 -0.161 0.000 1.121 9 G CA 0.921 45.937 45.100 -0.141 0.000 0.758 9 G HN 0.664 nan 8.290 nan 0.000 0.559 10 S N 0.522 116.138 115.700 -0.140 0.000 2.400 10 S HA -0.064 4.406 4.470 0.000 0.000 0.232 10 S C 2.274 176.809 174.600 -0.109 0.000 1.025 10 S CA 1.088 59.212 58.200 -0.128 0.000 0.993 10 S CB -0.371 62.769 63.200 -0.100 0.000 0.808 10 S HN 0.329 nan 8.310 nan 0.000 0.478 11 L N 0.033 121.194 121.223 -0.104 0.000 2.017 11 L HA -0.050 4.290 4.340 0.000 0.000 0.208 11 L C 2.669 179.495 176.870 -0.073 0.000 1.073 11 L CA 1.230 56.019 54.840 -0.084 0.000 0.745 11 L CB -0.601 41.398 42.059 -0.100 0.000 0.894 11 L HN 0.333 nan 8.230 nan 0.000 0.432 12 L N -0.001 121.162 121.223 -0.098 0.000 2.083 12 L HA -0.200 4.140 4.340 0.000 0.000 0.209 12 L C 2.442 179.260 176.870 -0.087 0.000 1.083 12 L CA 1.767 56.560 54.840 -0.079 0.000 0.752 12 L CB -0.521 41.462 42.059 -0.126 0.000 0.899 12 L HN 0.106 nan 8.230 nan 0.000 0.433 13 K N -0.550 119.773 120.400 -0.129 0.000 2.026 13 K HA -0.167 4.153 4.320 0.000 0.000 0.208 13 K C 2.066 178.623 176.600 -0.072 0.000 1.048 13 K CA 1.640 57.848 56.287 -0.131 0.000 0.929 13 K CB -0.169 32.231 32.500 -0.167 0.000 0.713 13 K HN 0.312 nan 8.250 nan 0.000 0.439 14 K N 0.606 120.970 120.400 -0.059 0.000 2.148 14 K HA -0.079 4.241 4.320 0.000 0.000 0.204 14 K C 2.089 178.687 176.600 -0.003 0.000 1.050 14 K CA 0.914 57.180 56.287 -0.035 0.000 0.942 14 K CB -0.033 32.444 32.500 -0.038 0.000 0.724 14 K HN -0.059 nan 8.250 nan 0.000 0.446 15 V N 1.686 121.609 119.914 0.015 0.000 2.270 15 V HA -0.224 3.896 4.120 0.000 0.000 0.245 15 V C 2.214 178.366 176.094 0.097 0.000 1.043 15 V CA 1.349 63.687 62.300 0.063 0.000 1.014 15 V CB -0.303 31.580 31.823 0.100 0.000 0.645 15 V HN 0.293 nan 8.190 nan 0.000 0.447 16 L N -0.229 121.050 121.223 0.094 0.000 2.083 16 L HA -0.143 4.197 4.340 0.000 0.000 0.209 16 L C 2.616 179.538 176.870 0.086 0.000 1.083 16 L CA 1.863 56.775 54.840 0.120 0.000 0.752 16 L CB -1.300 40.805 42.059 0.077 0.000 0.899 16 L HN 0.433 nan 8.230 nan 0.000 0.433 17 E N -0.369 119.857 120.200 0.043 0.000 2.153 17 E HA -0.152 4.198 4.350 0.000 0.000 0.194 17 E C 2.030 178.662 176.600 0.052 0.000 0.988 17 E CA 1.215 57.634 56.400 0.031 0.000 0.811 17 E CB 0.230 29.929 29.700 -0.001 0.000 0.746 17 E HN 0.435 nan 8.360 nan 0.000 0.466 18 A N 0.443 123.305 122.820 0.071 0.000 2.123 18 A HA -0.050 4.270 4.320 0.000 0.000 0.214 18 A C 2.209 179.922 177.584 0.215 0.000 1.152 18 A CA 1.161 53.269 52.037 0.118 0.000 0.728 18 A CB -0.020 19.045 19.000 0.109 0.000 0.814 18 A HN 0.201 nan 8.150 nan 0.000 0.464 19 V N -1.993 118.027 119.914 0.177 0.000 3.379 19 V HA 0.024 4.144 4.120 0.000 0.000 0.249 19 V C 1.977 178.166 176.094 0.158 0.000 1.184 19 V CA 1.143 63.562 62.300 0.198 0.000 1.106 19 V CB -0.561 31.345 31.823 0.138 0.000 0.826 19 V HN 0.577 nan 8.190 nan 0.000 0.465 20 K N 0.778 121.254 120.400 0.127 0.000 2.152 20 K HA -0.231 4.089 4.320 0.000 0.000 0.206 20 K C 1.367 178.021 176.600 0.090 0.000 1.048 20 K CA 2.416 58.767 56.287 0.106 0.000 0.933 20 K CB -0.533 32.022 32.500 0.092 0.000 0.721 20 K HN 0.423 nan 8.250 nan 0.000 0.447 21 D N 0.159 120.610 120.400 0.085 0.000 2.323 21 D HA -0.013 4.627 4.640 0.000 0.000 0.209 21 D C 1.441 177.783 176.300 0.070 0.000 0.973 21 D CA 0.357 54.391 54.000 0.057 0.000 0.874 21 D CB 0.265 41.081 40.800 0.026 0.000 0.930 21 D HN 0.195 nan 8.370 nan 0.000 0.521 22 L N -0.576 120.726 121.223 0.131 0.000 2.357 22 L HA 0.219 4.559 4.340 0.000 0.000 0.211 22 L C -0.163 176.810 176.870 0.171 0.000 1.075 22 L CA 0.644 55.593 54.840 0.181 0.000 0.830 22 L CB 0.731 42.979 42.059 0.315 0.000 0.996 22 L HN -0.286 nan 8.230 nan 0.000 0.467 23 V N 0.642 120.643 119.914 0.145 0.000 2.623 23 V HA 0.351 4.471 4.120 0.000 0.000 0.304 23 V C 0.285 176.434 176.094 0.092 0.000 1.054 23 V CA -0.805 61.566 62.300 0.118 0.000 0.882 23 V CB 1.515 33.403 31.823 0.108 0.000 1.002 23 V HN 0.104 nan 8.190 nan 0.000 0.424 24 N N 1.865 120.613 118.700 0.081 0.000 2.148 24 N HA 0.012 4.752 4.740 0.000 0.000 0.186 24 N C 0.080 175.636 175.510 0.077 0.000 1.031 24 N CA 1.105 54.199 53.050 0.074 0.000 0.848 24 N CB 0.323 38.848 38.487 0.063 0.000 1.005 24 N HN 0.719 nan 8.380 nan 0.000 0.427 25 D N -0.306 120.134 120.400 0.066 0.000 2.646 25 D HA 0.621 5.261 4.640 0.000 0.000 0.245 25 D C -0.792 175.529 176.300 0.034 0.000 1.099 25 D CA -0.357 53.680 54.000 0.062 0.000 0.849 25 D CB 2.775 43.612 40.800 0.061 0.000 1.448 25 D HN 0.109 nan 8.370 nan 0.000 0.489 26 A N 1.979 124.803 122.820 0.005 0.000 2.612 26 A HA 0.463 4.783 4.320 0.000 0.000 0.293 26 A C -1.242 176.281 177.584 -0.101 0.000 1.075 26 A CA -0.895 51.103 52.037 -0.065 0.000 0.680 26 A CB 1.527 20.439 19.000 -0.146 0.000 1.279 26 A HN 0.417 nan 8.150 nan 0.000 0.411 27 N N 0.126 118.760 118.700 -0.111 0.000 2.498 27 N HA 0.569 5.309 4.740 0.000 0.000 0.287 27 N C -1.598 173.785 175.510 -0.211 0.000 1.097 27 N CA 0.311 53.318 53.050 -0.072 0.000 0.973 27 N CB 0.740 39.206 38.487 -0.035 0.000 1.153 27 N HN 0.469 nan 8.380 nan 0.000 0.472 28 F N 0.872 120.794 119.950 -0.046 0.000 2.411 28 F HA 0.233 4.760 4.527 0.000 0.000 0.352 28 F C 0.333 176.044 175.800 -0.148 0.000 1.123 28 F CA -0.695 57.178 58.000 -0.211 0.000 1.044 28 F CB 1.158 40.000 39.000 -0.264 0.000 1.135 28 F HN 0.161 nan 8.300 nan 0.000 0.461 29 D N 3.708 124.101 120.400 -0.013 0.000 2.280 29 D HA 0.303 4.943 4.640 0.000 0.000 0.236 29 D C -0.825 175.514 176.300 0.065 0.000 1.082 29 D CA -0.091 53.934 54.000 0.041 0.000 0.834 29 D CB 1.570 42.405 40.800 0.058 0.000 1.100 29 D HN 0.336 nan 8.370 nan 0.000 0.486 30 C N 1.911 121.281 119.300 0.116 0.000 2.355 30 C HA 0.781 5.241 4.460 0.000 0.000 0.332 30 C C 0.571 175.633 174.990 0.119 0.000 1.255 30 C CA -0.538 58.578 59.018 0.164 0.000 1.792 30 C CB 0.452 28.286 27.740 0.156 0.000 2.300 30 C HN 0.760 nan 8.230 nan 0.000 0.515 31 S N 0.073 115.869 115.700 0.160 0.000 2.643 31 S HA 0.449 4.919 4.470 0.000 0.000 0.270 31 S C 0.567 175.284 174.600 0.195 0.000 1.166 31 S CA 0.215 58.490 58.200 0.126 0.000 0.815 31 S CB 0.771 64.022 63.200 0.086 0.000 1.139 31 S HN 0.865 nan 8.310 nan 0.000 0.472 32 T N -1.257 113.379 114.554 0.136 0.000 2.849 32 T HA -0.087 4.263 4.350 0.000 0.000 0.270 32 T C 1.606 176.333 174.700 0.046 0.000 1.066 32 T CA 2.136 64.318 62.100 0.138 0.000 1.130 32 T CB -1.343 67.567 68.868 0.069 0.000 0.864 32 T HN 0.668 nan 8.240 nan 0.000 0.481 33 T N 0.817 115.387 114.554 0.026 0.000 2.770 33 T HA 0.456 4.806 4.350 0.000 0.000 0.263 33 T C 1.100 175.740 174.700 -0.100 0.000 1.039 33 T CA 0.954 63.035 62.100 -0.031 0.000 1.142 33 T CB -0.535 68.336 68.868 0.005 0.000 0.868 33 T HN 0.885 nan 8.240 nan 0.000 0.435 34 G N 0.049 108.843 108.800 -0.011 0.000 2.315 34 G HA2 0.379 4.339 3.960 0.000 0.000 0.294 34 G HA3 0.379 4.339 3.960 0.000 0.000 0.294 34 G C -2.052 172.996 174.900 0.247 0.000 1.300 34 G CA -1.099 44.009 45.100 0.014 0.000 0.843 34 G HN 0.108 nan 8.290 nan 0.000 0.527 35 F N 2.559 122.587 119.950 0.131 0.000 2.390 35 F HA 0.670 5.197 4.527 0.000 0.000 0.361 35 F C 0.767 176.677 175.800 0.183 0.000 1.124 35 F CA -0.042 58.068 58.000 0.183 0.000 1.149 35 F CB 0.890 40.026 39.000 0.226 0.000 1.160 35 F HN 0.759 nan 8.300 nan 0.000 0.501 36 S N 6.631 122.274 115.700 -0.095 0.000 2.841 36 S HA 0.899 5.369 4.470 0.000 0.000 0.318 36 S C -1.202 173.276 174.600 -0.204 0.000 1.127 36 S CA -0.818 57.312 58.200 -0.116 0.000 0.883 36 S CB 1.953 65.114 63.200 -0.065 0.000 1.271 36 S HN 0.973 nan 8.310 nan 0.000 0.567 37 L N -0.066 121.042 121.223 -0.192 0.000 2.781 37 L HA 0.489 4.829 4.340 0.000 0.000 0.256 37 L C -2.081 174.662 176.870 -0.210 0.000 0.930 37 L CA -0.199 54.479 54.840 -0.270 0.000 0.967 37 L CB 1.756 43.492 42.059 -0.539 0.000 1.551 37 L HN 0.997 nan 8.230 nan 0.000 0.445 38 Q N 3.345 123.023 119.800 -0.202 0.000 2.331 38 Q HA 0.885 5.225 4.340 0.000 0.000 0.272 38 Q C -1.802 174.152 176.000 -0.077 0.000 1.062 38 Q CA -0.256 55.401 55.803 -0.244 0.000 0.806 38 Q CB 2.628 31.017 28.738 -0.582 0.000 1.312 38 Q HN 0.924 nan 8.270 nan 0.000 0.431 39 A N 3.327 126.126 122.820 -0.035 0.000 2.590 39 A HA 0.579 4.899 4.320 0.000 0.000 0.294 39 A C -1.642 175.986 177.584 0.073 0.000 1.046 39 A CA -0.691 51.372 52.037 0.043 0.000 0.684 39 A CB 1.443 20.462 19.000 0.031 0.000 1.279 39 A HN 0.723 nan 8.150 nan 0.000 0.415 40 M N 2.032 121.700 119.600 0.113 0.000 2.598 40 M HA 0.344 4.824 4.480 0.000 0.000 0.317 40 M C 0.016 176.449 176.300 0.223 0.000 1.201 40 M CA -0.875 54.529 55.300 0.174 0.000 0.971 40 M CB 1.360 34.075 32.600 0.192 0.000 1.657 40 M HN 0.943 nan 8.290 nan 0.000 0.470 41 D N 0.456 121.007 120.400 0.252 0.000 2.369 41 D HA 0.014 4.654 4.640 0.000 0.000 0.241 41 D C 0.873 177.283 176.300 0.183 0.000 1.271 41 D CA 0.010 54.151 54.000 0.235 0.000 0.942 41 D CB 0.369 41.364 40.800 0.325 0.000 1.129 41 D HN 0.719 nan 8.370 nan 0.000 0.476 42 S N -0.396 115.373 115.700 0.114 0.000 2.400 42 S HA -0.207 4.263 4.470 0.000 0.000 0.232 42 S C 1.647 176.182 174.600 -0.109 0.000 1.025 42 S CA 1.273 59.480 58.200 0.012 0.000 0.993 42 S CB -0.762 62.449 63.200 0.017 0.000 0.808 42 S HN 0.587 nan 8.310 nan 0.000 0.478 43 S N -0.241 115.457 115.700 -0.004 0.000 2.634 43 S HA 0.205 4.675 4.470 0.000 0.000 0.221 43 S C 0.130 174.729 174.600 -0.001 0.000 0.952 43 S CA -0.077 58.096 58.200 -0.044 0.000 0.930 43 S CB -0.686 62.556 63.200 0.070 0.000 0.780 43 S HN 0.527 nan 8.310 nan 0.000 0.498 44 H N -0.623 118.489 119.070 0.070 0.000 2.921 44 H HA -0.121 4.435 4.556 0.000 0.000 0.281 44 H C 1.070 176.407 175.328 0.016 0.000 1.165 44 H CA 0.555 56.630 56.048 0.046 0.000 1.151 44 H CB -2.354 27.429 29.762 0.034 0.000 1.311 44 H HN 0.425 nan 8.280 nan 0.000 0.361 45 V N -1.224 118.736 119.914 0.076 0.000 2.446 45 V HA 0.153 4.273 4.120 0.000 0.000 0.244 45 V C 1.724 177.752 176.094 -0.111 0.000 1.039 45 V CA 1.425 63.665 62.300 -0.099 0.000 1.045 45 V CB -0.034 31.572 31.823 -0.362 0.000 0.681 45 V HN 0.622 nan 8.190 nan 0.000 0.459 46 A N -0.283 122.510 122.820 -0.044 0.000 2.330 46 A HA 0.816 5.136 4.320 0.000 0.000 0.329 46 A C -1.083 176.646 177.584 0.241 0.000 1.135 46 A CA -0.431 51.711 52.037 0.175 0.000 0.817 46 A CB 1.735 20.967 19.000 0.385 0.000 1.269 46 A HN 0.264 nan 8.150 nan 0.000 0.469 47 L N 1.228 122.616 121.223 0.276 0.000 2.409 47 L HA 0.789 5.129 4.340 0.000 0.000 0.262 47 L C -1.523 175.493 176.870 0.244 0.000 0.992 47 L CA -0.834 54.123 54.840 0.196 0.000 0.817 47 L CB 2.098 44.187 42.059 0.050 0.000 1.350 47 L HN 0.644 nan 8.230 nan 0.000 0.411 48 V N 3.092 123.094 119.914 0.147 0.000 2.540 48 V HA 0.668 4.788 4.120 0.000 0.000 0.302 48 V C -0.846 175.241 176.094 -0.012 0.000 1.035 48 V CA -0.031 62.294 62.300 0.041 0.000 0.873 48 V CB 2.098 33.948 31.823 0.045 0.000 0.992 48 V HN 0.785 nan 8.190 nan 0.000 0.428 49 S N 6.415 122.110 115.700 -0.008 0.000 2.659 49 S HA 0.725 5.195 4.470 0.000 0.000 0.312 49 S C -1.149 173.481 174.600 0.051 0.000 1.114 49 S CA -0.524 57.701 58.200 0.042 0.000 1.063 49 S CB 1.163 64.475 63.200 0.188 0.000 0.996 49 S HN 0.918 nan 8.310 nan 0.000 0.478 50 L N 5.639 126.847 121.223 -0.025 0.000 2.346 50 L HA 0.947 5.287 4.340 0.000 0.000 0.274 50 L C -1.696 175.079 176.870 -0.158 0.000 1.007 50 L CA -0.647 54.154 54.840 -0.065 0.000 0.818 50 L CB 1.794 43.822 42.059 -0.052 0.000 1.284 50 L HN 0.636 nan 8.230 nan 0.000 0.424 51 L N 5.532 126.548 121.223 -0.345 0.000 2.580 51 L HA 0.540 4.880 4.340 0.000 0.000 0.266 51 L C -2.011 174.714 176.870 -0.242 0.000 0.955 51 L CA -0.186 54.425 54.840 -0.381 0.000 0.886 51 L CB 1.792 43.414 42.059 -0.729 0.000 1.263 51 L HN 0.587 nan 8.230 nan 0.000 0.406 52 L N 5.837 127.090 121.223 0.049 0.000 2.337 52 L HA 0.544 4.884 4.340 0.000 0.000 0.269 52 L C 0.272 177.290 176.870 0.247 0.000 1.018 52 L CA -0.699 54.249 54.840 0.181 0.000 0.876 52 L CB 1.028 43.334 42.059 0.411 0.000 1.236 52 L HN 0.617 nan 8.230 nan 0.000 0.436 53 R N 0.708 121.252 120.500 0.074 0.000 2.698 53 R HA -0.036 4.304 4.340 0.000 0.000 0.266 53 R C 1.518 177.838 176.300 0.033 0.000 1.026 53 R CA 0.410 56.519 56.100 0.015 0.000 1.102 53 R CB 0.622 30.910 30.300 -0.020 0.000 0.978 53 R HN 0.744 nan 8.270 nan 0.000 0.436 54 S N 1.751 117.279 115.700 -0.286 0.000 2.402 54 S HA -0.223 4.247 4.470 0.000 0.000 0.233 54 S C 1.281 175.781 174.600 -0.166 0.000 1.030 54 S CA 1.487 59.258 58.200 -0.714 0.000 1.003 54 S CB -0.157 62.401 63.200 -1.070 0.000 0.813 54 S HN 0.653 nan 8.310 nan 0.000 0.477 55 E N 1.741 121.896 120.200 -0.074 0.000 2.160 55 E HA 0.005 4.355 4.350 0.000 0.000 0.195 55 E C 2.184 178.809 176.600 0.041 0.000 0.991 55 E CA 1.064 57.461 56.400 -0.005 0.000 0.810 55 E CB -0.873 28.820 29.700 -0.012 0.000 0.742 55 E HN 0.716 nan 8.360 nan 0.000 0.466 56 G N -0.165 108.668 108.800 0.054 0.000 2.534 56 G HA2 -0.102 3.858 3.960 0.000 0.000 0.217 56 G HA3 -0.102 3.858 3.960 0.000 0.000 0.217 56 G C 0.035 174.876 174.900 -0.099 0.000 1.128 56 G CA -0.080 44.994 45.100 -0.043 0.000 0.784 56 G HN 0.034 nan 8.290 nan 0.000 0.542 57 F N 0.170 120.120 119.950 -0.001 0.000 2.384 57 F HA 0.317 4.844 4.527 0.000 0.000 0.338 57 F C 1.482 177.331 175.800 0.082 0.000 1.103 57 F CA -0.950 57.092 58.000 0.070 0.000 1.157 57 F CB 1.495 40.614 39.000 0.198 0.000 1.167 57 F HN 0.062 nan 8.300 nan 0.000 0.529 58 E N 0.880 121.223 120.200 0.238 0.000 2.107 58 E HA -0.200 4.150 4.350 0.000 0.000 0.191 58 E C -0.279 176.490 176.600 0.282 0.000 0.982 58 E CA 0.983 57.495 56.400 0.188 0.000 0.809 58 E CB 0.165 29.940 29.700 0.125 0.000 0.756 58 E HN 0.612 nan 8.360 nan 0.000 0.459 59 H N -1.393 117.795 119.070 0.197 0.000 2.840 59 H HA 0.247 4.803 4.556 0.000 0.000 0.340 59 H C -2.130 173.318 175.328 0.200 0.000 1.004 59 H CA -0.682 55.459 56.048 0.155 0.000 1.288 59 H CB 0.864 30.678 29.762 0.088 0.000 1.607 59 H HN 0.008 nan 8.280 nan 0.000 0.522 60 Y N 4.851 125.002 120.300 -0.247 0.000 2.594 60 Y HA 0.360 4.910 4.550 0.000 0.000 0.338 60 Y C -0.718 174.990 175.900 -0.320 0.000 1.019 60 Y CA -0.642 57.300 58.100 -0.264 0.000 1.306 60 Y CB 0.562 38.915 38.460 -0.178 0.000 1.094 60 Y HN 0.568 nan 8.280 nan 0.000 0.534 61 R N 4.852 125.030 120.500 -0.536 0.000 2.272 61 R HA 0.538 4.878 4.340 0.000 0.000 0.323 61 R C -1.682 174.389 176.300 -0.382 0.000 1.002 61 R CA -0.208 55.664 56.100 -0.379 0.000 0.900 61 R CB 0.370 30.490 30.300 -0.300 0.000 1.151 61 R HN 0.668 nan 8.270 nan 0.000 0.507 62 C N 5.633 124.754 119.300 -0.299 0.000 2.534 62 C HA 0.281 4.741 4.460 0.000 0.000 0.309 62 C C 0.880 175.814 174.990 -0.093 0.000 1.072 62 C CA -0.827 58.057 59.018 -0.225 0.000 1.441 62 C CB 0.231 27.820 27.740 -0.251 0.000 1.906 62 C HN 0.878 nan 8.230 nan 0.000 0.429 63 D N 2.647 123.001 120.400 -0.077 0.000 2.103 63 D HA -0.102 4.538 4.640 0.000 0.000 0.190 63 D C 1.050 177.338 176.300 -0.021 0.000 0.997 63 D CA 1.519 55.494 54.000 -0.041 0.000 0.833 63 D CB 0.158 40.935 40.800 -0.037 0.000 0.961 63 D HN 0.818 nan 8.370 nan 0.000 0.447 64 R N -0.328 120.161 120.500 -0.018 0.000 2.867 64 R HA 0.464 4.804 4.340 0.000 0.000 0.268 64 R C -0.803 175.500 176.300 0.005 0.000 1.014 64 R CA -0.787 55.312 56.100 -0.003 0.000 0.946 64 R CB 0.927 31.226 30.300 -0.003 0.000 1.208 64 R HN -0.210 nan 8.270 nan 0.000 0.477 65 N N 0.671 119.381 118.700 0.017 0.000 2.483 65 N HA 0.267 5.007 4.740 0.000 0.000 0.264 65 N C -0.786 174.739 175.510 0.024 0.000 1.197 65 N CA -0.161 52.906 53.050 0.029 0.000 0.927 65 N CB 0.526 39.031 38.487 0.031 0.000 1.065 65 N HN 0.412 nan 8.380 nan 0.000 0.461 66 L N -1.317 119.928 121.223 0.035 0.000 2.540 66 L HA 0.692 5.032 4.340 0.000 0.000 0.256 66 L C -0.963 175.940 176.870 0.055 0.000 1.001 66 L CA -0.871 53.990 54.840 0.035 0.000 0.843 66 L CB 1.980 44.054 42.059 0.025 0.000 1.436 66 L HN 0.195 nan 8.230 nan 0.000 0.410 67 S N 1.716 117.446 115.700 0.049 0.000 2.503 67 S HA 0.821 5.291 4.470 0.000 0.000 0.301 67 S C -0.657 173.994 174.600 0.084 0.000 1.087 67 S CA -0.596 57.642 58.200 0.064 0.000 1.042 67 S CB 1.569 64.785 63.200 0.027 0.000 1.043 67 S HN 0.658 nan 8.310 nan 0.000 0.489 68 M N 2.655 122.338 119.600 0.138 0.000 2.046 68 M HA 0.335 4.815 4.480 0.000 0.000 0.309 68 M C 0.400 176.812 176.300 0.187 0.000 0.935 68 M CA -0.544 54.854 55.300 0.162 0.000 0.915 68 M CB 1.499 34.228 32.600 0.215 0.000 1.474 68 M HN 0.821 nan 8.290 nan 0.000 0.415 69 G N 4.887 113.759 108.800 0.120 0.000 2.334 69 G HA2 0.505 4.465 3.960 0.000 0.000 0.261 69 G HA3 0.505 4.465 3.960 0.000 0.000 0.261 69 G C -0.485 174.507 174.900 0.153 0.000 1.257 69 G CA -0.183 44.982 45.100 0.108 0.000 0.935 69 G HN 0.647 nan 8.290 nan 0.000 0.480 70 M N 2.170 121.881 119.600 0.186 0.000 2.433 70 M HA 0.212 4.692 4.480 0.000 0.000 0.290 70 M C -0.652 175.761 176.300 0.188 0.000 1.173 70 M CA -0.984 54.454 55.300 0.230 0.000 0.905 70 M CB 2.579 35.416 32.600 0.395 0.000 1.692 70 M HN 0.507 nan 8.290 nan 0.000 0.462 71 N N 3.097 121.901 118.700 0.173 0.000 2.401 71 N HA 0.214 4.954 4.740 0.000 0.000 0.255 71 N C 0.439 176.056 175.510 0.178 0.000 1.110 71 N CA 0.046 53.182 53.050 0.144 0.000 0.949 71 N CB 0.770 39.329 38.487 0.121 0.000 1.110 71 N HN 0.731 nan 8.380 nan 0.000 0.490 72 L N 3.008 124.332 121.223 0.167 0.000 2.083 72 L HA -0.047 4.293 4.340 0.000 0.000 0.209 72 L C 2.359 179.318 176.870 0.147 0.000 1.083 72 L CA 1.313 56.266 54.840 0.187 0.000 0.752 72 L CB -0.577 41.577 42.059 0.159 0.000 0.899 72 L HN 0.577 nan 8.230 nan 0.000 0.433 73 G N 0.050 108.920 108.800 0.116 0.000 2.422 73 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 73 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 73 G C 1.407 176.369 174.900 0.103 0.000 1.146 73 G CA 0.746 45.903 45.100 0.095 0.000 0.769 73 G HN 0.314 nan 8.290 nan 0.000 0.547 74 N N -0.035 118.739 118.700 0.125 0.000 2.171 74 N HA -0.016 4.724 4.740 0.000 0.000 0.184 74 N C 2.073 177.687 175.510 0.173 0.000 1.021 74 N CA 0.947 54.084 53.050 0.144 0.000 0.854 74 N CB -0.420 38.157 38.487 0.150 0.000 0.994 74 N HN 0.340 nan 8.380 nan 0.000 0.426 75 M N 0.184 119.899 119.600 0.193 0.000 2.086 75 M HA -0.143 4.337 4.480 0.000 0.000 0.261 75 M C 2.159 178.488 176.300 0.049 0.000 1.067 75 M CA 1.396 56.806 55.300 0.183 0.000 1.116 75 M CB -0.120 32.605 32.600 0.209 0.000 1.348 75 M HN 0.081 nan 8.290 nan 0.000 0.407 76 S N 0.128 115.863 115.700 0.059 0.000 2.382 76 S HA -0.216 4.254 4.470 0.000 0.000 0.228 76 S C 1.924 176.528 174.600 0.007 0.000 1.027 76 S CA 1.804 60.011 58.200 0.012 0.000 0.991 76 S CB -0.320 62.903 63.200 0.037 0.000 0.823 76 S HN 0.553 nan 8.310 nan 0.000 0.469 77 K N -0.082 120.351 120.400 0.055 0.000 2.147 77 K HA 0.015 4.335 4.320 0.000 0.000 0.205 77 K C 2.143 178.794 176.600 0.085 0.000 1.049 77 K CA 1.362 57.691 56.287 0.070 0.000 0.936 77 K CB -0.131 32.430 32.500 0.101 0.000 0.722 77 K HN 0.444 nan 8.250 nan 0.000 0.446 78 M N 0.140 119.805 119.600 0.108 0.000 2.236 78 M HA -0.070 4.410 4.480 0.000 0.000 0.266 78 M C 1.926 178.180 176.300 -0.077 0.000 1.070 78 M CA 1.085 56.450 55.300 0.107 0.000 1.137 78 M CB -0.047 32.743 32.600 0.317 0.000 1.378 78 M HN 0.132 nan 8.290 nan 0.000 0.426 79 L N 0.121 121.276 121.223 -0.113 0.000 2.275 79 L HA -0.156 4.184 4.340 0.000 0.000 0.215 79 L C 2.428 179.090 176.870 -0.347 0.000 1.119 79 L CA 0.900 55.570 54.840 -0.284 0.000 0.790 79 L CB -0.562 41.328 42.059 -0.283 0.000 0.919 79 L HN 0.323 nan 8.230 nan 0.000 0.443 80 K N -0.159 120.124 120.400 -0.194 0.000 2.362 80 K HA -0.135 4.185 4.320 0.000 0.000 0.200 80 K C 1.768 178.264 176.600 -0.173 0.000 1.046 80 K CA 0.923 57.119 56.287 -0.152 0.000 0.952 80 K CB -0.015 32.447 32.500 -0.062 0.000 0.753 80 K HN 0.374 nan 8.250 nan 0.000 0.466 81 C N 0.812 119.985 119.300 -0.212 0.000 2.626 81 C HA 0.306 4.766 4.460 0.000 0.000 0.266 81 C C 1.020 175.832 174.990 -0.298 0.000 1.317 81 C CA -0.559 58.372 59.018 -0.145 0.000 1.716 81 C CB -0.893 26.814 27.740 -0.054 0.000 1.819 81 C HN 0.394 nan 8.230 nan 0.000 0.578 82 A N 0.860 123.254 122.820 -0.709 0.000 2.301 82 A HA 0.599 4.919 4.320 0.000 0.000 0.298 82 A C 0.649 177.967 177.584 -0.443 0.000 1.185 82 A CA 0.131 51.611 52.037 -0.928 0.000 0.830 82 A CB 0.170 18.134 19.000 -1.726 0.000 1.112 82 A HN 0.456 nan 8.150 nan 0.000 0.508 83 G N 0.858 109.495 108.800 -0.272 0.000 2.544 83 G HA2 0.211 4.171 3.960 0.000 0.000 0.242 83 G HA3 0.211 4.171 3.960 0.000 0.000 0.242 83 G C 0.494 175.288 174.900 -0.177 0.000 1.247 83 G CA -0.223 44.778 45.100 -0.166 0.000 0.840 83 G HN 0.892 nan 8.290 nan 0.000 0.578 84 N N 0.190 118.810 118.700 -0.133 0.000 2.272 84 N HA -0.116 4.624 4.740 0.000 0.000 0.185 84 N C 0.936 176.385 175.510 -0.101 0.000 1.014 84 N CA 0.886 53.865 53.050 -0.119 0.000 0.870 84 N CB 0.226 38.661 38.487 -0.087 0.000 0.975 84 N HN 0.453 nan 8.380 nan 0.000 0.433 85 D N 0.244 120.594 120.400 -0.083 0.000 2.350 85 D HA 0.018 4.658 4.640 0.000 0.000 0.213 85 D C -0.266 175.999 176.300 -0.059 0.000 1.031 85 D CA 0.414 54.377 54.000 -0.062 0.000 0.861 85 D CB 0.047 40.822 40.800 -0.042 0.000 0.926 85 D HN 0.186 nan 8.370 nan 0.000 0.520 86 D N 0.595 120.948 120.400 -0.079 0.000 2.382 86 D HA 0.123 4.763 4.640 0.000 0.000 0.240 86 D C 0.669 176.943 176.300 -0.044 0.000 1.146 86 D CA 0.100 54.067 54.000 -0.055 0.000 0.897 86 D CB 1.397 42.148 40.800 -0.083 0.000 1.197 86 D HN 0.044 nan 8.370 nan 0.000 0.432 87 I N 2.188 122.761 120.570 0.005 0.000 2.325 87 I HA 0.225 4.395 4.170 0.000 0.000 0.291 87 I C 0.273 176.432 176.117 0.070 0.000 1.019 87 I CA -0.407 60.904 61.300 0.019 0.000 1.302 87 I CB 0.664 38.682 38.000 0.031 0.000 1.401 87 I HN 0.035 nan 8.210 nan 0.000 0.485 88 I N 5.670 126.276 120.570 0.059 0.000 2.412 88 I HA 0.365 4.535 4.170 0.000 0.000 0.296 88 I C -0.194 176.005 176.117 0.137 0.000 0.987 88 I CA -0.254 61.132 61.300 0.143 0.000 1.180 88 I CB 1.821 39.864 38.000 0.072 0.000 1.340 88 I HN 0.486 nan 8.210 nan 0.000 0.455 89 T N 6.637 121.296 114.554 0.174 0.000 2.841 89 T HA 0.566 4.916 4.350 0.000 0.000 0.285 89 T C -0.264 174.527 174.700 0.151 0.000 0.991 89 T CA -0.384 61.797 62.100 0.135 0.000 0.966 89 T CB 1.344 70.271 68.868 0.098 0.000 0.962 89 T HN 0.258 nan 8.240 nan 0.000 0.438 90 I N 3.449 124.079 120.570 0.100 0.000 2.321 90 I HA 0.420 4.590 4.170 0.000 0.000 0.291 90 I C 0.223 176.317 176.117 -0.039 0.000 0.998 90 I CA -0.667 60.685 61.300 0.087 0.000 1.227 90 I CB 1.052 39.067 38.000 0.025 0.000 1.368 90 I HN 0.299 nan 8.210 nan 0.000 0.466 91 K N 5.258 125.607 120.400 -0.085 0.000 2.259 91 K HA 0.886 5.206 4.320 0.000 0.000 0.252 91 K C -1.029 175.501 176.600 -0.118 0.000 0.936 91 K CA -0.808 55.422 56.287 -0.094 0.000 0.810 91 K CB 2.697 35.151 32.500 -0.078 0.000 1.143 91 K HN 0.703 nan 8.250 nan 0.000 0.427 92 A N 2.756 125.522 122.820 -0.091 0.000 2.491 92 A HA 0.303 4.623 4.320 0.000 0.000 0.293 92 A C -1.063 176.485 177.584 -0.059 0.000 1.047 92 A CA -0.893 51.098 52.037 -0.077 0.000 0.735 92 A CB 0.884 19.850 19.000 -0.057 0.000 1.281 92 A HN 0.723 nan 8.150 nan 0.000 0.398 93 D N 1.274 121.643 120.400 -0.052 0.000 2.403 93 D HA 0.164 4.804 4.640 0.000 0.000 0.278 93 D C 0.041 176.322 176.300 -0.031 0.000 1.230 93 D CA 0.035 54.011 54.000 -0.040 0.000 1.062 93 D CB 0.667 41.444 40.800 -0.037 0.000 1.119 93 D HN 0.592 nan 8.370 nan 0.000 0.557 94 D N -0.667 119.718 120.400 -0.025 0.000 2.255 94 D HA 0.089 4.729 4.640 0.000 0.000 0.224 94 D C 1.040 177.331 176.300 -0.015 0.000 0.997 94 D CA 0.435 54.424 54.000 -0.019 0.000 0.906 94 D CB -0.045 40.745 40.800 -0.017 0.000 1.047 94 D HN 0.362 nan 8.370 nan 0.000 0.458 95 G N -0.050 108.741 108.800 -0.015 0.000 4.126 95 G HA2 0.378 4.338 3.960 0.000 0.000 0.282 95 G HA3 0.378 4.338 3.960 0.000 0.000 0.282 95 G C -0.638 174.253 174.900 -0.015 0.000 1.221 95 G CA -0.189 44.903 45.100 -0.012 0.000 1.527 95 G HN 0.099 nan 8.290 nan 0.000 0.612 96 S N 0.901 116.590 115.700 -0.017 0.000 2.733 96 S HA 0.277 4.747 4.470 0.000 0.000 0.294 96 S C 0.127 174.715 174.600 -0.020 0.000 1.149 96 S CA -0.754 57.432 58.200 -0.022 0.000 1.034 96 S CB 1.054 64.235 63.200 -0.032 0.000 1.015 96 S HN 0.448 nan 8.310 nan 0.000 0.486 97 D N 3.186 123.578 120.400 -0.014 0.000 2.494 97 D HA 0.060 4.700 4.640 0.000 0.000 0.249 97 D C 0.318 176.610 176.300 -0.014 0.000 1.223 97 D CA -0.078 53.918 54.000 -0.007 0.000 0.865 97 D CB -0.621 40.178 40.800 -0.000 0.000 0.974 97 D HN 0.465 nan 8.370 nan 0.000 0.491 98 T N -3.594 110.940 114.554 -0.034 0.000 2.933 98 T HA 0.496 4.846 4.350 0.000 0.000 0.305 98 T C -0.744 173.894 174.700 -0.104 0.000 1.092 98 T CA -1.011 61.053 62.100 -0.060 0.000 1.008 98 T CB 2.059 70.888 68.868 -0.065 0.000 1.102 98 T HN -0.043 nan 8.240 nan 0.000 0.469 99 V N 1.988 121.800 119.914 -0.170 0.000 2.513 99 V HA 0.729 4.849 4.120 0.000 0.000 0.299 99 V C -0.518 175.277 176.094 -0.499 0.000 1.035 99 V CA -0.150 61.970 62.300 -0.301 0.000 0.889 99 V CB 1.983 33.613 31.823 -0.322 0.000 0.988 99 V HN 1.184 nan 8.190 nan 0.000 0.440 100 T N 7.571 121.849 114.554 -0.461 0.000 2.794 100 T HA 0.589 4.939 4.350 0.000 0.000 0.280 100 T C -0.819 173.596 174.700 -0.475 0.000 0.987 100 T CA 0.125 61.971 62.100 -0.423 0.000 0.993 100 T CB 0.651 69.397 68.868 -0.203 0.000 0.939 100 T HN 0.451 nan 8.240 nan 0.000 0.449 101 F N 3.495 123.394 119.950 -0.084 0.000 2.426 101 F HA 0.501 5.028 4.527 0.000 0.000 0.348 101 F C 0.389 176.000 175.800 -0.316 0.000 1.124 101 F CA -1.248 56.660 58.000 -0.152 0.000 1.008 101 F CB 1.263 40.170 39.000 -0.155 0.000 1.139 101 F HN 0.095 nan 8.300 nan 0.000 0.452 102 M N 4.637 124.245 119.600 0.014 0.000 2.129 102 M HA 0.359 4.839 4.480 0.000 0.000 0.348 102 M C -1.165 175.231 176.300 0.160 0.000 1.116 102 M CA -0.664 54.623 55.300 -0.021 0.000 1.022 102 M CB 0.858 33.480 32.600 0.037 0.000 1.599 102 M HN 0.293 nan 8.290 nan 0.000 0.449 103 F N 1.764 121.767 119.950 0.089 0.000 2.411 103 F HA 0.519 5.046 4.527 0.000 0.000 0.352 103 F C 0.445 176.268 175.800 0.037 0.000 1.123 103 F CA -1.224 56.794 58.000 0.030 0.000 1.044 103 F CB 0.849 39.845 39.000 -0.006 0.000 1.135 103 F HN 0.529 nan 8.300 nan 0.000 0.461 104 E N 1.741 122.063 120.200 0.203 0.000 2.246 104 E HA 0.440 4.790 4.350 0.000 0.000 0.266 104 E C -0.876 175.765 176.600 0.069 0.000 0.880 104 E CA -0.583 55.887 56.400 0.116 0.000 0.762 104 E CB 1.560 31.311 29.700 0.085 0.000 1.180 104 E HN 0.606 nan 8.360 nan 0.000 0.416 105 S N 3.482 119.216 115.700 0.056 0.000 2.585 105 S HA 0.181 4.651 4.470 0.000 0.000 0.273 105 S C -1.825 172.788 174.600 0.020 0.000 1.339 105 S CA -0.916 57.302 58.200 0.029 0.000 1.028 105 S CB 1.113 64.329 63.200 0.028 0.000 0.906 105 S HN 0.437 nan 8.310 nan 0.000 0.528 106 P HA -0.134 nan 4.420 nan 0.000 0.216 106 P C 1.676 178.980 177.300 0.007 0.000 1.153 106 P CA 1.930 65.033 63.100 0.004 0.000 0.858 106 P CB -0.338 31.360 31.700 -0.002 0.000 0.789 107 T N -4.899 109.660 114.554 0.008 0.000 3.023 107 T HA -0.059 4.291 4.350 0.000 0.000 0.266 107 T C 1.101 175.808 174.700 0.011 0.000 1.093 107 T CA 0.504 62.609 62.100 0.008 0.000 1.129 107 T CB -0.717 68.156 68.868 0.008 0.000 0.899 107 T HN 0.178 nan 8.240 nan 0.000 0.491 108 Q N 0.304 120.114 119.800 0.017 0.000 2.429 108 Q HA -0.173 4.167 4.340 0.000 0.000 0.232 108 Q C 0.065 176.078 176.000 0.022 0.000 0.724 108 Q CA 0.934 56.750 55.803 0.021 0.000 1.287 108 Q CB -1.854 26.893 28.738 0.015 0.000 1.429 108 Q HN 0.846 nan 8.270 nan 0.000 0.721 109 D N 0.959 121.372 120.400 0.022 0.000 2.363 109 D HA 0.028 4.668 4.640 0.000 0.000 0.226 109 D C 0.398 176.716 176.300 0.030 0.000 1.020 109 D CA 0.998 55.011 54.000 0.021 0.000 0.892 109 D CB 0.203 41.013 40.800 0.017 0.000 0.900 109 D HN 0.312 nan 8.370 nan 0.000 0.531 110 K N 0.407 120.831 120.400 0.040 0.000 2.615 110 K HA 0.465 4.785 4.320 0.000 0.000 0.249 110 K C -1.784 174.860 176.600 0.074 0.000 0.977 110 K CA -0.598 55.723 56.287 0.056 0.000 0.833 110 K CB 0.953 33.489 32.500 0.060 0.000 1.208 110 K HN -0.002 nan 8.250 nan 0.000 0.443 111 I N 3.258 123.873 120.570 0.075 0.000 2.436 111 I HA 0.681 4.851 4.170 0.000 0.000 0.289 111 I C -0.740 175.438 176.117 0.100 0.000 1.010 111 I CA -1.173 60.177 61.300 0.083 0.000 1.098 111 I CB 2.141 40.171 38.000 0.050 0.000 1.266 111 I HN 0.884 nan 8.210 nan 0.000 0.434 112 A N 4.759 127.664 122.820 0.140 0.000 2.365 112 A HA 0.604 4.924 4.320 0.000 0.000 0.318 112 A C -1.265 176.350 177.584 0.051 0.000 1.091 112 A CA -0.500 51.634 52.037 0.161 0.000 0.763 112 A CB 1.513 20.736 19.000 0.372 0.000 1.248 112 A HN 0.677 nan 8.150 nan 0.000 0.442 113 D N 1.989 122.404 120.400 0.025 0.000 2.462 113 D HA 0.503 5.143 4.640 0.000 0.000 0.245 113 D C -1.809 174.449 176.300 -0.069 0.000 1.122 113 D CA -0.013 53.962 54.000 -0.043 0.000 0.864 113 D CB 0.573 41.333 40.800 -0.066 0.000 1.098 113 D HN 0.199 nan 8.370 nan 0.000 0.541 114 F N 2.302 122.085 119.950 -0.277 0.000 2.402 114 F HA 0.324 4.851 4.527 0.000 0.000 0.355 114 F C 0.671 176.380 175.800 -0.151 0.000 1.123 114 F CA -0.653 57.248 58.000 -0.166 0.000 1.021 114 F CB 1.513 40.428 39.000 -0.141 0.000 1.160 114 F HN 0.113 nan 8.300 nan 0.000 0.451 115 E N 4.194 124.373 120.200 -0.035 0.000 2.179 115 E HA 0.589 4.939 4.350 0.000 0.000 0.275 115 E C -0.743 175.834 176.600 -0.038 0.000 0.945 115 E CA -0.754 55.590 56.400 -0.094 0.000 0.792 115 E CB 2.531 32.169 29.700 -0.102 0.000 1.125 115 E HN 0.550 nan 8.360 nan 0.000 0.397 116 M N 1.843 121.395 119.600 -0.079 0.000 2.501 116 M HA 0.358 4.838 4.480 0.000 0.000 0.293 116 M C -1.435 174.856 176.300 -0.015 0.000 1.192 116 M CA -0.798 54.504 55.300 0.004 0.000 0.886 116 M CB 1.776 34.430 32.600 0.090 0.000 1.710 116 M HN 0.224 nan 8.290 nan 0.000 0.457 117 K N 3.805 124.217 120.400 0.020 0.000 2.276 117 K HA 0.448 4.768 4.320 0.000 0.000 0.283 117 K C -0.758 175.866 176.600 0.040 0.000 1.044 117 K CA -0.313 55.984 56.287 0.017 0.000 0.944 117 K CB 0.949 33.461 32.500 0.021 0.000 1.012 117 K HN 0.654 nan 8.250 nan 0.000 0.472 118 L N 3.321 124.563 121.223 0.031 0.000 2.479 118 L HA 0.446 4.786 4.340 0.000 0.000 0.249 118 L C 0.487 177.388 176.870 0.052 0.000 1.178 118 L CA -0.527 54.346 54.840 0.054 0.000 0.811 118 L CB 0.414 42.500 42.059 0.044 0.000 1.187 118 L HN 0.618 nan 8.230 nan 0.000 0.480 119 M N -1.508 118.129 119.600 0.060 0.000 2.575 119 M HA 0.502 4.982 4.480 0.000 0.000 0.284 119 M C -1.739 174.586 176.300 0.041 0.000 1.253 119 M CA -0.921 54.407 55.300 0.048 0.000 0.861 119 M CB 2.226 34.858 32.600 0.054 0.000 1.733 119 M HN 0.142 nan 8.290 nan 0.000 0.462 120 D N 2.546 122.964 120.400 0.030 0.000 2.295 120 D HA 0.588 5.228 4.640 0.000 0.000 0.248 120 D C -0.983 175.329 176.300 0.019 0.000 1.154 120 D CA 0.230 54.243 54.000 0.021 0.000 0.857 120 D CB 0.956 41.764 40.800 0.014 0.000 1.117 120 D HN 0.542 nan 8.370 nan 0.000 0.468 121 I N 1.816 122.393 120.570 0.013 0.000 2.466 121 I HA 0.137 4.307 4.170 0.000 0.000 0.289 121 I C -0.324 175.783 176.117 -0.016 0.000 1.026 121 I CA -0.881 60.423 61.300 0.007 0.000 1.078 121 I CB 2.205 40.212 38.000 0.013 0.000 1.249 121 I HN 0.041 nan 8.210 nan 0.000 0.429 122 D N 5.232 125.623 120.400 -0.015 0.000 2.467 122 D HA 0.235 4.875 4.640 0.000 0.000 0.220 122 D C -0.233 176.045 176.300 -0.037 0.000 1.103 122 D CA -0.055 53.926 54.000 -0.033 0.000 0.886 122 D CB 0.944 41.734 40.800 -0.017 0.000 1.025 122 D HN 0.522 nan 8.370 nan 0.000 0.514 123 S N 2.281 117.929 115.700 -0.085 0.000 2.541 123 S HA 0.365 4.835 4.470 0.000 0.000 0.283 123 S C 0.164 174.703 174.600 -0.103 0.000 1.196 123 S CA -0.959 57.193 58.200 -0.081 0.000 1.062 123 S CB 1.843 64.974 63.200 -0.115 0.000 1.009 123 S HN 0.445 nan 8.310 nan 0.000 0.502 124 E N 1.697 121.885 120.200 -0.019 0.000 2.089 124 E HA 0.144 4.494 4.350 0.000 0.000 0.284 124 E C -0.853 175.794 176.600 0.078 0.000 1.023 124 E CA -0.388 56.001 56.400 -0.019 0.000 0.819 124 E CB 0.334 29.997 29.700 -0.061 0.000 1.076 124 E HN 0.770 nan 8.360 nan 0.000 0.396 125 H N 4.900 123.928 119.070 -0.070 0.000 2.519 125 H HA 0.282 4.838 4.556 0.000 0.000 0.316 125 H C -0.284 174.992 175.328 -0.086 0.000 1.065 125 H CA -0.867 55.136 56.048 -0.076 0.000 1.264 125 H CB 1.061 30.787 29.762 -0.059 0.000 1.413 125 H HN 0.346 nan 8.280 nan 0.000 0.465 126 L N 2.452 123.658 121.223 -0.028 0.000 2.325 126 L HA 0.335 4.675 4.340 0.000 0.000 0.279 126 L C 0.958 177.768 176.870 -0.101 0.000 1.054 126 L CA -0.784 54.008 54.840 -0.080 0.000 0.804 126 L CB 1.355 43.336 42.059 -0.130 0.000 1.200 126 L HN 0.689 nan 8.230 nan 0.000 0.436 127 G N 3.742 112.496 108.800 -0.076 0.000 2.338 127 G HA2 0.532 4.492 3.960 0.000 0.000 0.295 127 G HA3 0.532 4.492 3.960 0.000 0.000 0.295 127 G C -0.393 174.451 174.900 -0.094 0.000 1.132 127 G CA -0.383 44.674 45.100 -0.072 0.000 0.922 127 G HN 0.463 nan 8.290 nan 0.000 0.427 128 I N 4.092 124.593 120.570 -0.114 0.000 2.328 128 I HA 0.211 4.381 4.170 0.000 0.000 0.287 128 I C -1.907 174.183 176.117 -0.045 0.000 1.012 128 I CA -1.726 59.506 61.300 -0.114 0.000 1.195 128 I CB 1.768 39.634 38.000 -0.223 0.000 1.350 128 I HN 0.305 nan 8.210 nan 0.000 0.464 129 P HA 0.211 nan 4.420 nan 0.000 0.275 129 P C -0.764 176.535 177.300 -0.002 0.000 1.227 129 P CA -0.421 62.667 63.100 -0.020 0.000 0.781 129 P CB 0.549 32.229 31.700 -0.033 0.000 0.906 130 D N 0.627 121.030 120.400 0.006 0.000 2.399 130 D HA 0.436 5.076 4.640 0.000 0.000 0.241 130 D C -0.053 176.232 176.300 -0.026 0.000 1.133 130 D CA 0.629 54.643 54.000 0.022 0.000 0.890 130 D CB 0.734 41.546 40.800 0.020 0.000 1.201 130 D HN 0.461 nan 8.370 nan 0.000 0.432 131 A N 1.592 124.382 122.820 -0.050 0.000 2.609 131 A HA 0.478 4.798 4.320 0.000 0.000 0.291 131 A C -1.039 176.456 177.584 -0.148 0.000 1.096 131 A CA -0.672 51.261 52.037 -0.173 0.000 0.684 131 A CB 1.553 20.332 19.000 -0.369 0.000 1.282 131 A HN 0.323 nan 8.150 nan 0.000 0.412 132 E N 0.660 120.785 120.200 -0.125 0.000 2.055 132 E HA 0.552 4.902 4.350 0.000 0.000 0.274 132 E C -1.561 175.027 176.600 -0.021 0.000 0.949 132 E CA -0.085 56.314 56.400 -0.001 0.000 0.775 132 E CB -0.032 29.683 29.700 0.025 0.000 1.097 132 E HN 0.385 nan 8.360 nan 0.000 0.404 133 Y N 2.041 122.363 120.300 0.038 0.000 2.379 133 Y HA 0.054 4.604 4.550 0.000 0.000 0.337 133 Y C 1.644 177.631 175.900 0.145 0.000 1.238 133 Y CA 0.423 58.544 58.100 0.035 0.000 1.405 133 Y CB 0.628 39.075 38.460 -0.021 0.000 1.310 133 Y HN 0.676 nan 8.280 nan 0.000 0.569 134 H N -0.436 118.707 119.070 0.122 0.000 2.491 134 H HA 0.054 4.610 4.556 0.000 0.000 0.290 134 H C -0.097 175.266 175.328 0.059 0.000 1.050 134 H CA 0.685 56.771 56.048 0.064 0.000 1.309 134 H CB 0.419 30.207 29.762 0.043 0.000 1.392 134 H HN 0.332 nan 8.280 nan 0.000 0.554 135 S N 0.320 116.137 115.700 0.195 0.000 2.546 135 S HA 0.442 4.912 4.470 0.000 0.000 0.272 135 S C -0.873 173.754 174.600 0.044 0.000 1.140 135 S CA -0.729 57.528 58.200 0.094 0.000 0.920 135 S CB 2.211 65.452 63.200 0.067 0.000 1.083 135 S HN 0.108 nan 8.310 nan 0.000 0.476 136 I N 2.310 122.883 120.570 0.005 0.000 2.478 136 I HA 0.470 4.640 4.170 0.000 0.000 0.287 136 I C -1.061 175.021 176.117 -0.058 0.000 1.042 136 I CA -0.900 60.369 61.300 -0.051 0.000 1.067 136 I CB 1.940 39.912 38.000 -0.047 0.000 1.233 136 I HN 0.242 nan 8.210 nan 0.000 0.431 137 V N 6.658 126.518 119.914 -0.089 0.000 2.357 137 V HA 0.437 4.557 4.120 0.000 0.000 0.284 137 V C -0.007 176.020 176.094 -0.111 0.000 1.018 137 V CA -0.535 61.724 62.300 -0.068 0.000 0.841 137 V CB 1.655 33.460 31.823 -0.030 0.000 0.991 137 V HN 0.635 nan 8.190 nan 0.000 0.437 138 R N 6.043 126.493 120.500 -0.083 0.000 2.295 138 R HA 0.823 5.163 4.340 0.000 0.000 0.324 138 R C -0.413 175.847 176.300 -0.068 0.000 0.968 138 R CA -0.258 55.781 56.100 -0.101 0.000 0.837 138 R CB 1.430 31.683 30.300 -0.080 0.000 1.133 138 R HN 0.878 nan 8.270 nan 0.000 0.450 139 M N 1.013 120.562 119.600 -0.086 0.000 2.683 139 M HA 0.609 5.089 4.480 0.000 0.000 0.274 139 M C -2.743 173.538 176.300 -0.031 0.000 1.272 139 M CA -2.667 52.610 55.300 -0.037 0.000 0.833 139 M CB 2.328 34.926 32.600 -0.004 0.000 1.708 139 M HN 0.127 nan 8.290 nan 0.000 0.463 140 P HA 0.080 nan 4.420 nan 0.000 0.263 140 P C 0.431 177.766 177.300 0.058 0.000 1.195 140 P CA 0.194 63.309 63.100 0.025 0.000 0.762 140 P CB 0.841 32.557 31.700 0.027 0.000 0.799 141 S N 2.789 118.540 115.700 0.085 0.000 2.383 141 S HA -0.152 4.318 4.470 0.000 0.000 0.229 141 S C 2.207 176.920 174.600 0.188 0.000 1.030 141 S CA 1.426 59.736 58.200 0.184 0.000 1.002 141 S CB -1.618 61.747 63.200 0.274 0.000 0.829 141 S HN 0.504 nan 8.310 nan 0.000 0.467 142 G N 1.334 110.200 108.800 0.110 0.000 2.448 142 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 142 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 142 G C 1.425 176.350 174.900 0.043 0.000 1.127 142 G CA 1.020 46.160 45.100 0.066 0.000 0.766 142 G HN 0.605 nan 8.290 nan 0.000 0.552 143 E N -0.169 120.062 120.200 0.052 0.000 2.158 143 E HA -0.008 4.342 4.350 0.000 0.000 0.191 143 E C 1.856 178.462 176.600 0.009 0.000 0.982 143 E CA 0.254 56.664 56.400 0.018 0.000 0.823 143 E CB -0.428 29.284 29.700 0.021 0.000 0.766 143 E HN 0.322 nan 8.360 nan 0.000 0.468 144 F N 0.170 120.058 119.950 -0.102 0.000 2.206 144 F HA 0.036 4.563 4.527 0.000 0.000 0.298 144 F C 2.396 178.129 175.800 -0.111 0.000 1.090 144 F CA 1.399 59.306 58.000 -0.154 0.000 1.323 144 F CB -0.746 38.205 39.000 -0.082 0.000 1.028 144 F HN 0.061 nan 8.300 nan 0.000 0.492 145 S N 0.233 115.891 115.700 -0.071 0.000 2.368 145 S HA -0.186 4.284 4.470 0.000 0.000 0.225 145 S C 2.292 176.773 174.600 -0.198 0.000 1.030 145 S CA 1.426 59.532 58.200 -0.156 0.000 0.999 145 S CB -0.268 62.917 63.200 -0.025 0.000 0.844 145 S HN 0.453 nan 8.310 nan 0.000 0.459 146 R N 0.209 120.627 120.500 -0.137 0.000 2.073 146 R HA 0.029 4.369 4.340 0.000 0.000 0.234 146 R C 2.340 178.534 176.300 -0.177 0.000 1.134 146 R CA 1.753 57.777 56.100 -0.127 0.000 0.952 146 R CB -0.507 29.744 30.300 -0.081 0.000 0.850 146 R HN 0.461 nan 8.270 nan 0.000 0.433 147 I N 0.193 120.615 120.570 -0.245 0.000 2.127 147 I HA -0.396 3.774 4.170 0.000 0.000 0.241 147 I C 2.436 178.369 176.117 -0.307 0.000 1.075 147 I CA 1.247 62.365 61.300 -0.304 0.000 1.334 147 I CB -0.370 37.322 38.000 -0.514 0.000 1.040 147 I HN 0.301 nan 8.210 nan 0.000 0.405 148 C N 0.380 119.417 119.300 -0.439 0.000 2.429 148 C HA -0.176 4.284 4.460 0.000 0.000 0.277 148 C C 2.844 177.695 174.990 -0.232 0.000 1.262 148 C CA 0.903 59.693 59.018 -0.380 0.000 1.733 148 C CB -0.952 26.436 27.740 -0.587 0.000 2.010 148 C HN 0.452 nan 8.230 nan 0.000 0.483 149 K N 0.819 121.092 120.400 -0.211 0.000 2.057 149 K HA -0.153 4.167 4.320 0.000 0.000 0.206 149 K C 1.511 178.047 176.600 -0.107 0.000 1.050 149 K CA 1.787 57.988 56.287 -0.143 0.000 0.935 149 K CB -0.166 32.259 32.500 -0.125 0.000 0.715 149 K HN 0.403 nan 8.250 nan 0.000 0.439 150 D N 0.882 121.219 120.400 -0.106 0.000 2.097 150 D HA -0.159 4.481 4.640 0.000 0.000 0.195 150 D C 1.984 178.250 176.300 -0.057 0.000 0.989 150 D CA 1.098 55.054 54.000 -0.073 0.000 0.827 150 D CB -0.216 40.544 40.800 -0.068 0.000 0.966 150 D HN 0.225 nan 8.370 nan 0.000 0.456 151 L N 0.545 121.731 121.223 -0.063 0.000 2.131 151 L HA -0.122 4.218 4.340 0.000 0.000 0.210 151 L C 2.443 179.296 176.870 -0.029 0.000 1.092 151 L CA 0.808 55.632 54.840 -0.028 0.000 0.759 151 L CB -0.419 41.636 42.059 -0.006 0.000 0.903 151 L HN -0.005 nan 8.230 nan 0.000 0.435 152 S N -0.336 115.330 115.700 -0.056 0.000 2.469 152 S HA -0.136 4.334 4.470 0.000 0.000 0.238 152 S C 2.065 176.638 174.600 -0.044 0.000 0.998 152 S CA 1.310 59.477 58.200 -0.055 0.000 0.957 152 S CB -0.150 62.999 63.200 -0.085 0.000 0.764 152 S HN 0.593 nan 8.310 nan 0.000 0.514 153 S N -0.123 115.553 115.700 -0.041 0.000 2.558 153 S HA 0.215 4.685 4.470 0.000 0.000 0.217 153 S C 1.407 175.994 174.600 -0.021 0.000 0.975 153 S CA -0.140 58.040 58.200 -0.033 0.000 0.912 153 S CB -0.154 63.026 63.200 -0.034 0.000 0.776 153 S HN 0.474 nan 8.310 nan 0.000 0.526 154 I N 1.016 121.576 120.570 -0.016 0.000 3.300 154 I HA 0.403 4.573 4.170 0.000 0.000 0.279 154 I C 1.355 177.471 176.117 -0.002 0.000 1.172 154 I CA 0.744 62.040 61.300 -0.006 0.000 1.431 154 I CB -0.863 37.138 38.000 0.001 0.000 1.240 154 I HN 0.475 nan 8.210 nan 0.000 0.453 155 G N 0.061 108.861 108.800 -0.000 0.000 2.687 155 G HA2 0.376 4.336 3.960 0.000 0.000 0.291 155 G HA3 0.376 4.336 3.960 0.000 0.000 0.291 155 G C -0.776 174.126 174.900 0.004 0.000 1.420 155 G CA -0.207 44.896 45.100 0.005 0.000 0.796 155 G HN -0.060 nan 8.290 nan 0.000 0.485 156 D N -0.442 119.965 120.400 0.012 0.000 2.389 156 D HA 0.160 4.800 4.640 0.000 0.000 0.206 156 D C 0.499 176.823 176.300 0.040 0.000 1.055 156 D CA 0.860 54.869 54.000 0.015 0.000 0.856 156 D CB 0.852 41.661 40.800 0.015 0.000 0.957 156 D HN 0.226 nan 8.370 nan 0.000 0.509 157 T N 0.610 115.193 114.554 0.048 0.000 2.829 157 T HA 0.441 4.791 4.350 0.000 0.000 0.280 157 T C -0.648 174.105 174.700 0.088 0.000 0.999 157 T CA -0.548 61.595 62.100 0.071 0.000 0.983 157 T CB 3.005 71.903 68.868 0.050 0.000 0.968 157 T HN -0.261 nan 8.240 nan 0.000 0.446 158 V N 3.951 123.949 119.914 0.139 0.000 2.540 158 V HA 0.611 4.731 4.120 0.000 0.000 0.302 158 V C -0.841 175.362 176.094 0.183 0.000 1.035 158 V CA -0.573 61.832 62.300 0.175 0.000 0.873 158 V CB 1.700 33.666 31.823 0.238 0.000 0.992 158 V HN 0.727 nan 8.190 nan 0.000 0.428 159 V N 8.457 128.447 119.914 0.126 0.000 2.333 159 V HA 0.451 4.571 4.120 0.000 0.000 0.274 159 V C 0.121 176.243 176.094 0.048 0.000 1.028 159 V CA -0.276 62.067 62.300 0.071 0.000 0.851 159 V CB 1.152 32.989 31.823 0.024 0.000 1.000 159 V HN 0.679 nan 8.190 nan 0.000 0.456 160 I N 5.370 125.982 120.570 0.070 0.000 2.304 160 I HA 0.418 4.588 4.170 0.000 0.000 0.291 160 I C 0.266 176.324 176.117 -0.098 0.000 1.018 160 I CA 0.121 61.350 61.300 -0.118 0.000 1.260 160 I CB 1.357 39.356 38.000 -0.001 0.000 1.390 160 I HN 0.671 nan 8.210 nan 0.000 0.475 161 S N 5.632 121.228 115.700 -0.174 0.000 2.532 161 S HA 0.735 5.205 4.470 0.000 0.000 0.299 161 S C -0.767 173.768 174.600 -0.108 0.000 1.105 161 S CA -0.745 57.397 58.200 -0.095 0.000 1.018 161 S CB 1.963 65.128 63.200 -0.058 0.000 1.021 161 S HN 0.241 nan 8.310 nan 0.000 0.483 162 V N 3.167 123.046 119.914 -0.058 0.000 2.417 162 V HA 0.812 4.932 4.120 0.000 0.000 0.291 162 V C 0.465 176.551 176.094 -0.014 0.000 1.024 162 V CA -0.267 62.008 62.300 -0.042 0.000 0.861 162 V CB 1.167 32.975 31.823 -0.025 0.000 0.985 162 V HN 1.191 nan 8.190 nan 0.000 0.436 163 T N 0.582 115.129 114.554 -0.013 0.000 2.716 163 T HA 0.426 4.776 4.350 0.000 0.000 0.286 163 T C 0.636 175.335 174.700 -0.001 0.000 1.052 163 T CA -0.551 61.546 62.100 -0.004 0.000 1.024 163 T CB 1.799 70.664 68.868 -0.005 0.000 1.349 163 T HN 0.648 nan 8.240 nan 0.000 0.525 164 K N -0.127 120.273 120.400 -0.000 0.000 2.555 164 K HA 0.057 4.377 4.320 0.000 0.000 0.193 164 K C 0.859 177.461 176.600 0.003 0.000 1.032 164 K CA 0.743 57.031 56.287 0.001 0.000 1.004 164 K CB 0.034 32.534 32.500 -0.000 0.000 0.804 164 K HN 0.414 nan 8.250 nan 0.000 0.496 165 E N 1.052 121.254 120.200 0.003 0.000 2.479 165 E HA 0.120 4.470 4.350 0.000 0.000 0.193 165 E C 0.808 177.415 176.600 0.010 0.000 1.049 165 E CA 0.623 57.027 56.400 0.006 0.000 0.870 165 E CB 0.892 30.596 29.700 0.006 0.000 0.944 165 E HN 0.550 nan 8.360 nan 0.000 0.492 166 G N 0.312 109.116 108.800 0.007 0.000 2.318 166 G HA2 -0.165 3.795 3.960 0.000 0.000 0.367 166 G HA3 -0.165 3.795 3.960 0.000 0.000 0.367 166 G C -1.358 173.541 174.900 -0.002 0.000 1.260 166 G CA -0.329 44.779 45.100 0.013 0.000 1.055 166 G HN 0.129 nan 8.290 nan 0.000 0.484 167 V N 0.603 120.520 119.914 0.005 0.000 2.448 167 V HA 0.824 4.944 4.120 0.000 0.000 0.295 167 V C -0.049 175.999 176.094 -0.077 0.000 1.025 167 V CA -0.204 62.056 62.300 -0.067 0.000 0.859 167 V CB 1.331 33.118 31.823 -0.060 0.000 0.988 167 V HN 1.035 nan 8.190 nan 0.000 0.431 168 K N 5.708 125.994 120.400 -0.189 0.000 2.292 168 K HA 0.588 4.908 4.320 0.000 0.000 0.257 168 K C -1.743 174.683 176.600 -0.290 0.000 0.940 168 K CA -0.516 55.705 56.287 -0.111 0.000 0.811 168 K CB 1.341 33.821 32.500 -0.034 0.000 1.120 168 K HN 0.572 nan 8.250 nan 0.000 0.428 169 F N 2.063 122.052 119.950 0.066 0.000 2.388 169 F HA 0.354 4.881 4.527 0.000 0.000 0.358 169 F C -0.093 175.739 175.800 0.053 0.000 1.122 169 F CA -0.446 57.599 58.000 0.076 0.000 1.056 169 F CB 2.049 41.096 39.000 0.079 0.000 1.155 169 F HN 0.324 nan 8.300 nan 0.000 0.461 170 S N 1.634 117.429 115.700 0.159 0.000 2.513 170 S HA 0.749 5.219 4.470 0.000 0.000 0.299 170 S C -0.436 174.222 174.600 0.097 0.000 1.087 170 S CA -0.695 57.569 58.200 0.106 0.000 1.012 170 S CB 2.144 65.378 63.200 0.057 0.000 1.044 170 S HN 0.602 nan 8.310 nan 0.000 0.485 171 T N 1.058 115.656 114.554 0.073 0.000 2.894 171 T HA 0.747 5.097 4.350 0.000 0.000 0.309 171 T C -1.801 172.921 174.700 0.036 0.000 1.208 171 T CA -0.372 61.762 62.100 0.056 0.000 1.016 171 T CB 1.371 70.271 68.868 0.053 0.000 1.192 171 T HN 0.829 nan 8.240 nan 0.000 0.491 172 A N 1.672 124.509 122.820 0.028 0.000 2.449 172 A HA 0.984 5.304 4.320 0.000 0.000 0.302 172 A C 0.030 177.623 177.584 0.014 0.000 1.048 172 A CA -0.081 51.968 52.037 0.019 0.000 0.708 172 A CB 1.671 20.681 19.000 0.017 0.000 1.274 172 A HN 1.323 nan 8.150 nan 0.000 0.410 173 G N -0.409 108.397 108.800 0.010 0.000 2.706 173 G HA2 0.483 4.443 3.960 0.000 0.000 0.307 173 G HA3 0.483 4.443 3.960 0.000 0.000 0.307 173 G C -0.482 174.421 174.900 0.004 0.000 1.307 173 G CA -0.117 44.987 45.100 0.006 0.000 0.790 173 G HN 0.382 nan 8.290 nan 0.000 0.503 174 D N -0.170 120.231 120.400 0.002 0.000 2.144 174 D HA -0.123 4.517 4.640 0.000 0.000 0.199 174 D C 2.434 178.734 176.300 0.000 0.000 0.984 174 D CA 1.686 55.687 54.000 0.001 0.000 0.834 174 D CB 0.087 40.887 40.800 -0.001 0.000 0.955 174 D HN 0.462 nan 8.370 nan 0.000 0.465 175 I N -2.979 117.591 120.570 -0.000 0.000 3.419 175 I HA 0.316 4.486 4.170 0.000 0.000 0.286 175 I C 1.017 177.135 176.117 0.002 0.000 1.268 175 I CA 0.390 61.690 61.300 -0.000 0.000 1.414 175 I CB 0.394 38.392 38.000 -0.002 0.000 1.074 175 I HN -0.038 nan 8.210 nan 0.000 0.457 176 G N 0.952 109.754 108.800 0.003 0.000 2.350 176 G HA2 0.268 4.228 3.960 0.000 0.000 0.276 176 G HA3 0.268 4.228 3.960 0.000 0.000 0.276 176 G C -0.820 174.085 174.900 0.009 0.000 1.313 176 G CA -0.151 44.953 45.100 0.006 0.000 0.903 176 G HN 0.339 nan 8.290 nan 0.000 0.490 177 T N -2.128 112.433 114.554 0.011 0.000 2.918 177 T HA 0.946 5.296 4.350 0.000 0.000 0.286 177 T C -0.172 174.540 174.700 0.020 0.000 1.026 177 T CA 0.210 62.319 62.100 0.016 0.000 1.031 177 T CB 1.938 70.816 68.868 0.017 0.000 1.046 177 T HN 2.332 nan 8.240 nan 0.000 0.479 178 A N 2.466 125.303 122.820 0.028 0.000 2.488 178 A HA 0.733 5.053 4.320 0.000 0.000 0.295 178 A C -1.043 176.573 177.584 0.053 0.000 1.045 178 A CA -1.126 50.931 52.037 0.034 0.000 0.703 178 A CB 1.094 20.111 19.000 0.027 0.000 1.271 178 A HN 1.154 nan 8.150 nan 0.000 0.400 179 N N 0.762 119.496 118.700 0.058 0.000 2.225 179 N HA 0.724 5.464 4.740 0.000 0.000 0.298 179 N C -1.442 174.126 175.510 0.097 0.000 1.076 179 N CA -0.569 52.531 53.050 0.084 0.000 0.792 179 N CB 1.412 39.938 38.487 0.065 0.000 1.498 179 N HN 0.426 nan 8.380 nan 0.000 0.474 180 I N 1.539 122.204 120.570 0.158 0.000 2.410 180 I HA 0.365 4.535 4.170 0.000 0.000 0.286 180 I C -0.837 175.418 176.117 0.229 0.000 1.009 180 I CA -1.199 60.201 61.300 0.168 0.000 1.111 180 I CB 1.850 39.941 38.000 0.152 0.000 1.262 180 I HN 0.291 nan 8.210 nan 0.000 0.443 181 V N 7.399 127.402 119.914 0.147 0.000 2.427 181 V HA 0.479 4.599 4.120 0.000 0.000 0.286 181 V C -0.016 176.156 176.094 0.129 0.000 1.034 181 V CA -0.488 61.890 62.300 0.130 0.000 0.893 181 V CB 1.822 33.689 31.823 0.073 0.000 0.982 181 V HN 0.478 nan 8.190 nan 0.000 0.452 182 L N 5.709 127.022 121.223 0.149 0.000 2.362 182 L HA 0.721 5.061 4.340 0.000 0.000 0.275 182 L C -0.335 176.585 176.870 0.083 0.000 0.998 182 L CA -0.709 54.205 54.840 0.125 0.000 0.820 182 L CB 2.149 44.314 42.059 0.177 0.000 1.270 182 L HN 0.603 nan 8.230 nan 0.000 0.415 183 R N 1.150 121.685 120.500 0.058 0.000 2.854 183 R HA 0.470 4.810 4.340 0.000 0.000 0.271 183 R C -1.014 175.306 176.300 0.033 0.000 0.994 183 R CA -0.877 55.247 56.100 0.040 0.000 0.945 183 R CB 1.329 31.647 30.300 0.030 0.000 1.194 183 R HN 0.449 nan 8.270 nan 0.000 0.476 184 Q N 0.852 120.666 119.800 0.024 0.000 2.392 184 Q HA 0.057 4.397 4.340 0.000 0.000 0.262 184 Q C -0.155 175.855 176.000 0.016 0.000 1.003 184 Q CA 0.188 56.002 55.803 0.018 0.000 0.888 184 Q CB 0.729 29.474 28.738 0.012 0.000 1.260 184 Q HN 0.434 nan 8.270 nan 0.000 0.435 185 N N 0.001 118.710 118.700 0.014 0.000 2.379 185 N HA 0.041 4.781 4.740 0.000 0.000 0.260 185 N C 0.488 176.003 175.510 0.009 0.000 1.254 185 N CA -0.233 52.825 53.050 0.012 0.000 0.958 185 N CB 0.878 39.372 38.487 0.011 0.000 1.208 185 N HN 0.445 nan 8.380 nan 0.000 0.532 186 T N -0.482 114.077 114.554 0.008 0.000 2.737 186 T HA -0.110 4.240 4.350 0.000 0.000 0.269 186 T C 0.607 175.310 174.700 0.005 0.000 1.040 186 T CA 1.654 63.758 62.100 0.006 0.000 1.142 186 T CB -0.284 68.587 68.868 0.005 0.000 0.861 186 T HN 0.826 nan 8.240 nan 0.000 0.456 187 T N -2.121 112.436 114.554 0.005 0.000 2.821 187 T HA 0.501 4.851 4.350 0.000 0.000 0.306 187 T C -1.034 173.668 174.700 0.004 0.000 1.313 187 T CA -0.941 61.161 62.100 0.004 0.000 1.012 187 T CB 1.721 70.591 68.868 0.003 0.000 1.298 187 T HN -0.210 nan 8.240 nan 0.000 0.502 188 V N 3.310 123.225 119.914 0.003 0.000 2.313 188 V HA 0.243 4.363 4.120 0.000 0.000 0.252 188 V C 0.786 176.881 176.094 0.002 0.000 1.112 188 V CA -0.074 62.227 62.300 0.003 0.000 0.984 188 V CB -0.011 31.813 31.823 0.001 0.000 1.157 188 V HN 1.026 nan 8.190 nan 0.000 0.493 189 D N 3.628 124.030 120.400 0.003 0.000 2.369 189 D HA 0.080 4.720 4.640 0.000 0.000 0.211 189 D C 0.354 176.656 176.300 0.003 0.000 1.077 189 D CA -0.092 53.910 54.000 0.003 0.000 0.842 189 D CB 0.711 41.513 40.800 0.003 0.000 0.947 189 D HN 0.664 nan 8.370 nan 0.000 0.509 190 K N -1.417 118.985 120.400 0.004 0.000 2.625 190 K HA 0.308 4.628 4.320 0.000 0.000 0.284 190 K C -2.878 173.724 176.600 0.005 0.000 0.984 190 K CA -1.272 55.017 56.287 0.004 0.000 0.865 190 K CB 1.222 33.724 32.500 0.004 0.000 1.468 190 K HN -0.458 nan 8.250 nan 0.000 0.407 191 P HA -0.285 nan 4.420 nan 0.000 0.216 191 P C 1.037 178.342 177.300 0.008 0.000 1.157 191 P CA 1.604 64.708 63.100 0.007 0.000 0.880 191 P CB 0.179 31.884 31.700 0.008 0.000 0.791 192 E N -0.506 119.700 120.200 0.009 0.000 2.209 192 E HA -0.207 4.143 4.350 0.000 0.000 0.196 192 E C 0.451 177.057 176.600 0.011 0.000 0.993 192 E CA 1.109 57.515 56.400 0.010 0.000 0.819 192 E CB -0.314 29.391 29.700 0.008 0.000 0.745 192 E HN 0.201 nan 8.360 nan 0.000 0.477 193 D N -0.243 120.162 120.400 0.009 0.000 2.368 193 D HA 0.119 4.759 4.640 0.000 0.000 0.218 193 D C -0.316 175.989 176.300 0.008 0.000 1.112 193 D CA 0.159 54.164 54.000 0.010 0.000 0.834 193 D CB 0.834 41.640 40.800 0.009 0.000 0.953 193 D HN 0.131 nan 8.370 nan 0.000 0.505 194 A N 1.269 124.093 122.820 0.006 0.000 3.063 194 A HA 0.279 4.599 4.320 0.000 0.000 0.263 194 A C 0.296 177.880 177.584 0.000 0.000 1.736 194 A CA -0.112 51.926 52.037 0.001 0.000 1.408 194 A CB -1.015 17.984 19.000 -0.001 0.000 1.108 194 A HN 0.136 nan 8.150 nan 0.000 0.621 195 I N 1.435 122.008 120.570 0.005 0.000 2.355 195 I HA 0.333 4.503 4.170 0.000 0.000 0.288 195 I C -0.806 175.313 176.117 0.004 0.000 0.999 195 I CA -0.639 60.667 61.300 0.009 0.000 1.163 195 I CB 1.940 39.954 38.000 0.025 0.000 1.316 195 I HN 0.062 nan 8.210 nan 0.000 0.454 196 V N 7.792 127.703 119.914 -0.005 0.000 2.483 196 V HA 0.476 4.596 4.120 0.000 0.000 0.297 196 V C -0.179 175.909 176.094 -0.010 0.000 1.027 196 V CA -0.408 61.887 62.300 -0.009 0.000 0.855 196 V CB 2.055 33.867 31.823 -0.018 0.000 0.995 196 V HN 0.487 nan 8.190 nan 0.000 0.424 197 I N 4.146 124.715 120.570 -0.002 0.000 2.382 197 I HA 0.451 4.621 4.170 0.000 0.000 0.285 197 I C -0.045 176.071 176.117 -0.002 0.000 1.007 197 I CA -0.332 60.967 61.300 -0.002 0.000 1.142 197 I CB 1.699 39.704 38.000 0.009 0.000 1.289 197 I HN 0.571 nan 8.210 nan 0.000 0.453 198 E N 6.448 126.645 120.200 -0.005 0.000 2.156 198 E HA 0.480 4.830 4.350 0.000 0.000 0.279 198 E C -0.706 175.901 176.600 0.012 0.000 0.965 198 E CA -0.610 55.791 56.400 0.002 0.000 0.789 198 E CB 1.851 31.552 29.700 0.002 0.000 1.098 198 E HN 0.360 nan 8.360 nan 0.000 0.397 199 M N 3.836 123.444 119.600 0.012 0.000 2.053 199 M HA 0.269 4.749 4.480 0.000 0.000 0.297 199 M C -0.669 175.638 176.300 0.010 0.000 0.921 199 M CA -0.371 54.940 55.300 0.018 0.000 0.918 199 M CB 1.061 33.667 32.600 0.010 0.000 1.499 199 M HN 0.447 nan 8.290 nan 0.000 0.422 200 N N 2.401 121.112 118.700 0.018 0.000 2.197 200 N HA 0.061 4.801 4.740 0.000 0.000 0.184 200 N C -0.680 174.795 175.510 -0.058 0.000 1.030 200 N CA 0.945 53.982 53.050 -0.022 0.000 0.851 200 N CB 0.445 38.915 38.487 -0.028 0.000 1.003 200 N HN 0.593 nan 8.380 nan 0.000 0.430 201 E N -1.145 119.028 120.200 -0.046 0.000 2.343 201 E HA 0.387 4.737 4.350 0.000 0.000 0.278 201 E C -2.782 173.841 176.600 0.039 0.000 0.910 201 E CA -1.933 54.434 56.400 -0.055 0.000 0.757 201 E CB 2.630 32.206 29.700 -0.206 0.000 1.218 201 E HN -0.090 nan 8.360 nan 0.000 0.435 202 P HA -0.042 nan 4.420 nan 0.000 0.264 202 P C -1.065 176.281 177.300 0.076 0.000 1.179 202 P CA 0.192 63.316 63.100 0.041 0.000 0.763 202 P CB 0.472 32.184 31.700 0.020 0.000 0.806 203 V N 1.834 121.784 119.914 0.061 0.000 2.962 203 V HA 0.709 4.829 4.120 0.000 0.000 0.313 203 V C -0.268 175.842 176.094 0.027 0.000 1.099 203 V CA -0.524 61.814 62.300 0.064 0.000 0.971 203 V CB 2.309 34.181 31.823 0.081 0.000 1.028 203 V HN 0.487 nan 8.190 nan 0.000 0.430 204 S N 2.858 118.570 115.700 0.019 0.000 2.614 204 S HA 0.718 5.188 4.470 0.000 0.000 0.259 204 S C -1.440 173.142 174.600 -0.029 0.000 1.118 204 S CA -0.362 57.834 58.200 -0.005 0.000 1.065 204 S CB 0.309 63.501 63.200 -0.013 0.000 1.121 204 S HN 0.609 nan 8.310 nan 0.000 0.458 205 L N 2.456 123.657 121.223 -0.036 0.000 2.327 205 L HA 0.717 5.057 4.340 0.000 0.000 0.258 205 L C -0.213 176.484 176.870 -0.288 0.000 1.024 205 L CA -0.917 53.802 54.840 -0.201 0.000 0.825 205 L CB 2.521 44.428 42.059 -0.253 0.000 1.386 205 L HN 0.483 nan 8.230 nan 0.000 0.417 206 S N 0.409 115.801 115.700 -0.513 0.000 2.501 206 S HA 0.837 5.307 4.470 0.000 0.000 0.301 206 S C -1.163 173.067 174.600 -0.616 0.000 1.096 206 S CA -0.415 57.582 58.200 -0.337 0.000 1.063 206 S CB 1.328 64.421 63.200 -0.178 0.000 1.042 206 S HN 0.286 nan 8.310 nan 0.000 0.494 207 F N 0.357 120.347 119.950 0.067 0.000 2.645 207 F HA 0.620 5.147 4.527 0.000 0.000 0.310 207 F C 0.031 175.879 175.800 0.079 0.000 1.102 207 F CA -1.143 56.905 58.000 0.080 0.000 0.952 207 F CB 1.250 40.319 39.000 0.115 0.000 1.326 207 F HN 0.606 nan 8.300 nan 0.000 0.456 208 A N 2.257 125.263 122.820 0.309 0.000 2.404 208 A HA 0.443 4.763 4.320 0.000 0.000 0.273 208 A C 0.830 178.513 177.584 0.165 0.000 1.144 208 A CA -0.255 51.917 52.037 0.224 0.000 0.806 208 A CB 0.032 19.220 19.000 0.312 0.000 1.080 208 A HN 0.960 nan 8.150 nan 0.000 0.509 209 L N 2.154 123.424 121.223 0.078 0.000 2.191 209 L HA -0.154 4.186 4.340 0.000 0.000 0.212 209 L C 2.752 179.559 176.870 -0.104 0.000 1.103 209 L CA 1.239 56.071 54.840 -0.013 0.000 0.769 209 L CB -0.320 41.725 42.059 -0.023 0.000 0.908 209 L HN 0.921 nan 8.230 nan 0.000 0.438 210 R N -0.466 119.970 120.500 -0.108 0.000 2.105 210 R HA -0.219 4.121 4.340 0.000 0.000 0.239 210 R C 2.223 178.286 176.300 -0.395 0.000 1.135 210 R CA 1.875 57.827 56.100 -0.245 0.000 0.967 210 R CB -0.255 29.872 30.300 -0.289 0.000 0.861 210 R HN 0.313 nan 8.270 nan 0.000 0.442 211 Y N -0.551 119.569 120.300 -0.300 0.000 2.337 211 Y HA -0.081 4.469 4.550 0.000 0.000 0.293 211 Y C 2.431 177.632 175.900 -1.164 0.000 1.123 211 Y CA 0.755 58.498 58.100 -0.596 0.000 1.201 211 Y CB -0.033 38.165 38.460 -0.437 0.000 1.011 211 Y HN -0.019 nan 8.280 nan 0.000 0.545 212 M N -0.036 119.216 119.600 -0.580 0.000 2.086 212 M HA -0.223 4.257 4.480 0.000 0.000 0.261 212 M C 1.675 177.743 176.300 -0.385 0.000 1.067 212 M CA 1.335 56.355 55.300 -0.467 0.000 1.116 212 M CB -1.122 31.369 32.600 -0.182 0.000 1.348 212 M HN 0.300 nan 8.290 nan 0.000 0.407 213 N N -0.074 118.427 118.700 -0.333 0.000 2.223 213 N HA -0.116 4.624 4.740 0.000 0.000 0.185 213 N C 1.883 177.257 175.510 -0.228 0.000 1.016 213 N CA 1.302 54.199 53.050 -0.255 0.000 0.863 213 N CB -0.151 38.208 38.487 -0.213 0.000 0.983 213 N HN 0.304 nan 8.380 nan 0.000 0.429 214 S N 0.011 115.528 115.700 -0.304 0.000 2.371 214 S HA -0.014 4.456 4.470 0.000 0.000 0.224 214 S C 1.670 176.183 174.600 -0.145 0.000 1.029 214 S CA 0.519 58.595 58.200 -0.207 0.000 0.978 214 S CB -0.174 62.900 63.200 -0.210 0.000 0.833 214 S HN 0.119 nan 8.310 nan 0.000 0.466 215 F N 2.612 122.342 119.950 -0.366 0.000 2.126 215 F HA -0.045 4.482 4.527 0.000 0.000 0.299 215 F C 2.890 178.458 175.800 -0.387 0.000 1.096 215 F CA 1.437 58.971 58.000 -0.775 0.000 1.255 215 F CB -1.972 36.729 39.000 -0.498 0.000 0.997 215 F HN 0.371 nan 8.300 nan 0.000 0.479 216 T N -2.141 112.442 114.554 0.050 0.000 3.139 216 T HA -0.126 4.224 4.350 0.000 0.000 0.267 216 T C 1.618 176.273 174.700 -0.074 0.000 1.164 216 T CA 0.608 62.737 62.100 0.048 0.000 1.075 216 T CB -0.319 68.553 68.868 0.007 0.000 0.904 216 T HN 0.040 nan 8.240 nan 0.000 0.540 217 K N 0.969 121.314 120.400 -0.092 0.000 2.439 217 K HA 0.271 4.591 4.320 0.000 0.000 0.197 217 K C 2.203 178.740 176.600 -0.105 0.000 1.041 217 K CA 0.892 57.138 56.287 -0.070 0.000 0.970 217 K CB -0.416 32.070 32.500 -0.023 0.000 0.773 217 K HN 0.583 nan 8.250 nan 0.000 0.479 218 A N 0.595 123.276 122.820 -0.232 0.000 2.218 218 A HA -0.009 4.311 4.320 0.000 0.000 0.209 218 A C 1.951 179.225 177.584 -0.518 0.000 1.168 218 A CA 0.758 52.564 52.037 -0.385 0.000 0.804 218 A CB -0.431 18.266 19.000 -0.506 0.000 0.834 218 A HN 0.169 nan 8.150 nan 0.000 0.482 219 T N 1.882 116.216 114.554 -0.367 0.000 2.649 219 T HA -0.150 4.200 4.350 0.000 0.000 0.268 219 T C -0.246 174.450 174.700 -0.005 0.000 1.036 219 T CA 2.093 64.151 62.100 -0.070 0.000 1.157 219 T CB -1.187 67.701 68.868 0.033 0.000 0.861 219 T HN 0.543 nan 8.240 nan 0.000 0.445 220 P HA 0.047 nan 4.420 nan 0.000 0.228 220 P C 1.288 178.589 177.300 0.000 0.000 1.151 220 P CA 0.751 63.844 63.100 -0.011 0.000 0.770 220 P CB -0.287 31.398 31.700 -0.026 0.000 0.786 221 L N -1.690 119.532 121.223 -0.002 0.000 2.395 221 L HA 0.068 4.408 4.340 0.000 0.000 0.218 221 L C 1.305 178.221 176.870 0.077 0.000 1.130 221 L CA 0.646 55.503 54.840 0.029 0.000 0.826 221 L CB -0.096 41.981 42.059 0.030 0.000 0.941 221 L HN 0.025 nan 8.230 nan 0.000 0.451 222 S N -1.964 113.810 115.700 0.124 0.000 2.567 222 S HA 0.220 4.690 4.470 0.000 0.000 0.270 222 S C 0.034 174.710 174.600 0.127 0.000 1.152 222 S CA -0.661 57.615 58.200 0.127 0.000 0.835 222 S CB 1.281 64.579 63.200 0.165 0.000 1.115 222 S HN 0.010 nan 8.310 nan 0.000 0.459 223 E N 1.109 121.356 120.200 0.078 0.000 2.478 223 E HA 0.160 4.510 4.350 0.000 0.000 0.194 223 E C -0.097 176.535 176.600 0.053 0.000 1.045 223 E CA 0.547 56.985 56.400 0.064 0.000 0.868 223 E CB 0.526 30.247 29.700 0.036 0.000 0.885 223 E HN 0.573 nan 8.360 nan 0.000 0.505 224 T N 0.276 114.856 114.554 0.042 0.000 2.887 224 T HA 0.457 4.807 4.350 0.000 0.000 0.288 224 T C -0.759 173.881 174.700 -0.100 0.000 1.021 224 T CA -0.518 61.569 62.100 -0.021 0.000 1.000 224 T CB 2.734 71.579 68.868 -0.038 0.000 1.034 224 T HN -0.155 nan 8.240 nan 0.000 0.467 225 V N 2.150 121.933 119.914 -0.220 0.000 2.789 225 V HA 0.725 4.845 4.120 0.000 0.000 0.311 225 V C -1.007 174.835 176.094 -0.421 0.000 1.073 225 V CA -0.320 61.676 62.300 -0.506 0.000 0.921 225 V CB 2.384 33.816 31.823 -0.651 0.000 1.009 225 V HN 0.990 nan 8.190 nan 0.000 0.426 226 T N 7.853 122.129 114.554 -0.465 0.000 2.786 226 T HA 0.609 4.959 4.350 0.000 0.000 0.283 226 T C -0.456 173.990 174.700 -0.424 0.000 0.992 226 T CA -0.002 61.880 62.100 -0.363 0.000 0.954 226 T CB 0.797 69.493 68.868 -0.287 0.000 0.934 226 T HN 0.517 nan 8.240 nan 0.000 0.440 227 I N 2.765 123.113 120.570 -0.370 0.000 2.354 227 I HA 0.321 4.491 4.170 0.000 0.000 0.286 227 I C 0.208 176.147 176.117 -0.296 0.000 1.007 227 I CA -0.459 60.623 61.300 -0.363 0.000 1.167 227 I CB 1.382 39.188 38.000 -0.323 0.000 1.320 227 I HN 0.479 nan 8.210 nan 0.000 0.458 228 S N 7.431 122.891 115.700 -0.400 0.000 2.442 228 S HA 0.726 5.196 4.470 0.000 0.000 0.297 228 S C -0.390 174.008 174.600 -0.336 0.000 1.131 228 S CA -0.538 57.381 58.200 -0.470 0.000 1.092 228 S CB 0.949 63.562 63.200 -0.978 0.000 0.998 228 S HN 0.328 nan 8.310 nan 0.000 0.478 229 L N 2.241 123.432 121.223 -0.054 0.000 2.401 229 L HA 0.702 5.042 4.340 0.000 0.000 0.266 229 L C -0.206 176.778 176.870 0.190 0.000 0.991 229 L CA -0.333 54.571 54.840 0.106 0.000 0.818 229 L CB 2.324 44.432 42.059 0.081 0.000 1.321 229 L HN 0.519 nan 8.230 nan 0.000 0.413 230 S N -0.513 115.273 115.700 0.143 0.000 2.546 230 S HA 0.245 4.715 4.470 0.000 0.000 0.272 230 S C 0.466 175.016 174.600 -0.084 0.000 1.140 230 S CA -0.599 57.518 58.200 -0.139 0.000 0.920 230 S CB 2.056 65.078 63.200 -0.296 0.000 1.083 230 S HN 0.642 nan 8.310 nan 0.000 0.476 231 S N 1.919 117.541 115.700 -0.131 0.000 2.387 231 S HA -0.129 4.341 4.470 0.000 0.000 0.230 231 S C 1.522 176.101 174.600 -0.035 0.000 1.035 231 S CA 1.872 60.048 58.200 -0.039 0.000 1.014 231 S CB -0.163 63.040 63.200 0.005 0.000 0.836 231 S HN 0.933 nan 8.310 nan 0.000 0.466 232 E N 0.341 120.504 120.200 -0.062 0.000 2.723 232 E HA 0.667 5.017 4.350 0.000 0.000 0.219 232 E C -0.137 176.456 176.600 -0.012 0.000 1.060 232 E CA -0.202 56.179 56.400 -0.032 0.000 1.291 232 E CB -0.259 29.420 29.700 -0.034 0.000 1.265 232 E HN 0.437 nan 8.360 nan 0.000 0.438 233 L N -1.311 119.932 121.223 0.034 0.000 2.671 233 L HA 0.527 4.867 4.340 0.000 0.000 0.259 233 L C -2.786 174.205 176.870 0.203 0.000 1.021 233 L CA -2.480 52.419 54.840 0.099 0.000 0.871 233 L CB 2.882 44.997 42.059 0.093 0.000 1.472 233 L HN -0.029 nan 8.230 nan 0.000 0.410 234 P HA 0.097 nan 4.420 nan 0.000 0.271 234 P C -0.798 176.683 177.300 0.301 0.000 1.218 234 P CA -0.194 63.097 63.100 0.319 0.000 0.780 234 P CB 0.975 32.850 31.700 0.293 0.000 0.901 235 V N 3.976 124.027 119.914 0.228 0.000 2.775 235 V HA 0.185 4.305 4.120 0.000 0.000 0.299 235 V C -0.446 175.530 176.094 -0.197 0.000 1.062 235 V CA -0.137 62.136 62.300 -0.045 0.000 1.063 235 V CB 0.986 32.564 31.823 -0.409 0.000 0.994 235 V HN 0.160 nan 8.190 nan 0.000 0.483 236 V N 6.451 126.127 119.914 -0.396 0.000 2.459 236 V HA 0.492 4.612 4.120 0.000 0.000 0.295 236 V C -0.319 175.456 176.094 -0.532 0.000 1.029 236 V CA -0.546 61.371 62.300 -0.639 0.000 0.874 236 V CB 1.645 32.971 31.823 -0.829 0.000 0.985 236 V HN 0.649 nan 8.190 nan 0.000 0.438 237 V N 4.315 123.935 119.914 -0.489 0.000 2.376 237 V HA 0.463 4.583 4.120 0.000 0.000 0.287 237 V C -0.177 175.717 176.094 -0.333 0.000 1.015 237 V CA -0.442 61.629 62.300 -0.382 0.000 0.834 237 V CB 1.540 33.260 31.823 -0.173 0.000 1.001 237 V HN 0.985 nan 8.190 nan 0.000 0.428 238 E N 3.781 123.722 120.200 -0.432 0.000 2.212 238 E HA 0.613 4.963 4.350 0.000 0.000 0.268 238 E C -1.955 174.409 176.600 -0.393 0.000 0.902 238 E CA -0.654 55.551 56.400 -0.324 0.000 0.779 238 E CB 1.834 31.335 29.700 -0.332 0.000 1.172 238 E HN 0.612 nan 8.360 nan 0.000 0.409 239 Y N 2.455 122.734 120.300 -0.035 0.000 2.338 239 Y HA 0.296 4.846 4.550 0.000 0.000 0.333 239 Y C -0.098 175.823 175.900 0.035 0.000 0.968 239 Y CA -1.143 56.966 58.100 0.015 0.000 1.123 239 Y CB 1.478 39.982 38.460 0.073 0.000 1.165 239 Y HN 0.236 nan 8.280 nan 0.000 0.452 240 K N 2.635 123.124 120.400 0.149 0.000 2.368 240 K HA 0.248 4.568 4.320 0.000 0.000 0.282 240 K C -0.505 176.163 176.600 0.115 0.000 1.035 240 K CA -0.303 56.059 56.287 0.125 0.000 0.973 240 K CB 1.330 33.873 32.500 0.071 0.000 0.957 240 K HN 0.447 nan 8.250 nan 0.000 0.474 241 V N 4.220 124.190 119.914 0.092 0.000 2.276 241 V HA 0.114 4.234 4.120 0.000 0.000 0.249 241 V C 1.013 177.116 176.094 0.016 0.000 1.160 241 V CA 0.474 62.801 62.300 0.045 0.000 1.042 241 V CB -0.772 31.063 31.823 0.020 0.000 1.224 241 V HN 1.004 nan 8.190 nan 0.000 0.496 242 A N 4.941 127.772 122.820 0.018 0.000 5.391 242 A HA -0.307 4.013 4.320 0.000 0.000 0.315 242 A C 1.200 178.790 177.584 0.009 0.000 1.874 242 A CA 1.652 53.691 52.037 0.003 0.000 0.714 242 A CB -1.033 17.953 19.000 -0.024 0.000 1.335 242 A HN 0.705 nan 8.150 nan 0.000 0.382 243 E N -0.518 119.679 120.200 -0.005 0.000 2.603 243 E HA 0.383 4.733 4.350 0.000 0.000 0.211 243 E C 1.209 177.808 176.600 -0.001 0.000 0.995 243 E CA 0.685 57.087 56.400 0.003 0.000 0.990 243 E CB 0.122 29.821 29.700 -0.002 0.000 1.036 243 E HN 0.608 nan 8.360 nan 0.000 0.475 244 M N -2.956 116.635 119.600 -0.016 0.000 2.405 244 M HA 0.535 5.015 4.480 0.000 0.000 0.292 244 M C 0.663 176.947 176.300 -0.027 0.000 1.111 244 M CA -0.044 55.241 55.300 -0.024 0.000 0.979 244 M CB 1.096 33.659 32.600 -0.062 0.000 1.426 244 M HN -0.017 nan 8.290 nan 0.000 0.509 245 G N 0.994 109.783 108.800 -0.018 0.000 2.455 245 G HA2 0.352 4.312 3.960 0.000 0.000 0.223 245 G HA3 0.352 4.312 3.960 0.000 0.000 0.223 245 G C -2.019 172.871 174.900 -0.016 0.000 1.226 245 G CA -0.305 44.732 45.100 -0.105 0.000 0.948 245 G HN 0.642 nan 8.290 nan 0.000 0.478 246 Y N -2.017 118.295 120.300 0.021 0.000 2.741 246 Y HA 0.786 5.336 4.550 0.000 0.000 0.339 246 Y C -1.365 174.520 175.900 -0.024 0.000 1.226 246 Y CA -1.669 56.431 58.100 0.001 0.000 1.072 246 Y CB 1.179 39.624 38.460 -0.024 0.000 1.331 246 Y HN 0.596 nan 8.280 nan 0.000 0.453 247 I N 2.737 123.458 120.570 0.251 0.000 2.439 247 I HA 0.504 4.674 4.170 0.000 0.000 0.285 247 I C -0.975 175.101 176.117 -0.068 0.000 1.021 247 I CA -0.813 60.507 61.300 0.032 0.000 1.091 247 I CB 1.975 39.911 38.000 -0.105 0.000 1.242 247 I HN 0.608 nan 8.210 nan 0.000 0.439 248 R N 5.493 125.896 120.500 -0.162 0.000 2.437 248 R HA 0.535 4.875 4.340 0.000 0.000 0.310 248 R C -1.609 174.409 176.300 -0.470 0.000 0.955 248 R CA -0.751 55.151 56.100 -0.330 0.000 0.851 248 R CB 1.931 32.050 30.300 -0.303 0.000 1.161 248 R HN 0.387 nan 8.270 nan 0.000 0.446 249 Y N 2.268 122.281 120.300 -0.479 0.000 2.341 249 Y HA 0.327 4.877 4.550 0.000 0.000 0.337 249 Y C -0.489 174.975 175.900 -0.726 0.000 1.014 249 Y CA -0.571 57.114 58.100 -0.692 0.000 1.111 249 Y CB 1.147 38.721 38.460 -1.477 0.000 1.194 249 Y HN 0.415 nan 8.280 nan 0.000 0.462 250 Y N 3.451 123.651 120.300 -0.168 0.000 2.364 250 Y HA 0.580 5.130 4.550 0.000 0.000 0.340 250 Y C -0.873 175.092 175.900 0.108 0.000 0.975 250 Y CA -1.119 56.955 58.100 -0.044 0.000 1.089 250 Y CB 1.754 40.208 38.460 -0.010 0.000 1.192 250 Y HN 0.442 nan 8.280 nan 0.000 0.454 251 L N 3.118 124.509 121.223 0.280 0.000 2.404 251 L HA 0.850 5.190 4.340 0.000 0.000 0.272 251 L C -0.514 176.559 176.870 0.339 0.000 0.980 251 L CA -0.782 54.241 54.840 0.305 0.000 0.836 251 L CB 1.232 43.497 42.059 0.343 0.000 1.238 251 L HN 0.705 nan 8.230 nan 0.000 0.408 252 A N 7.448 130.408 122.820 0.234 0.000 2.477 252 A HA 0.584 4.904 4.320 0.000 0.000 0.246 252 A C -2.329 175.406 177.584 0.251 0.000 1.078 252 A CA -0.728 51.436 52.037 0.211 0.000 0.770 252 A CB -0.697 18.361 19.000 0.096 0.000 1.011 252 A HN 0.609 nan 8.150 nan 0.000 0.494 253 P HA 0.227 nan 4.420 nan 0.000 0.276 253 P C -0.959 176.262 177.300 -0.131 0.000 1.261 253 P CA -0.385 62.594 63.100 -0.202 0.000 0.800 253 P CB 0.725 32.198 31.700 -0.378 0.000 1.066 254 K N 1.516 121.796 120.400 -0.200 0.000 2.264 254 K HA 0.456 4.776 4.320 0.000 0.000 0.277 254 K C 0.146 176.677 176.600 -0.114 0.000 1.067 254 K CA -0.376 55.851 56.287 -0.101 0.000 0.900 254 K CB 0.499 32.957 32.500 -0.070 0.000 1.124 254 K HN 0.418 nan 8.250 nan 0.000 0.469 255 I N 0.000 120.527 120.570 -0.071 0.000 2.984 255 I HA 0.000 4.170 4.170 0.000 0.000 0.288 255 I CA 0.000 61.263 61.300 -0.061 0.000 1.566 255 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494