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 1sz2_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKYALVGDVG GTNARLALCD IASGEISQAK TYSGLDYPSL EAVIRVYLEE DATA SEQUENCE HKVEVKDGCI AIACPITGDW VAXTNHTWAF SIAEXKKNLG FSHLEIINDF DATA SEQUENCE TAVSXAIPXL KKEHLIQFGG AEPVEGKPIA VYGAGTGLGV AHLVHVDKRW DATA SEQUENCE VSLPGEGGHV DFAPNSEEEA IILEILRAEI GHVSAERVLS GPGLVNLYRA DATA SEQUENCE IVKADNRLPE NLKPKDITER ALADSCTDCR RALSLFCVIX GRFGGNLALN DATA SEQUENCE LGTFGGVFIA GGIVPRFLEF FKASGFRAAF EDKGRFKEYV HDIPVYLIVH DATA SEQUENCE DNPGLLGSGA HLRQTLGHIL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.672 174.700 -0.046 0.000 1.109 2 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 2 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 3 K N 0.677 121.027 120.400 -0.083 0.000 2.103 3 K HA 0.148 4.466 4.320 -0.003 0.000 0.204 3 K C 0.070 176.435 176.600 -0.392 0.000 1.052 3 K CA 1.154 57.281 56.287 -0.266 0.000 0.945 3 K CB -0.175 32.080 32.500 -0.409 0.000 0.722 3 K HN 0.656 nan 8.250 nan 0.000 0.443 4 Y N -0.526 119.753 120.300 -0.035 0.000 2.446 4 Y HA 0.551 5.099 4.550 -0.003 0.000 0.338 4 Y C 0.151 176.009 175.900 -0.070 0.000 1.055 4 Y CA -1.278 56.796 58.100 -0.043 0.000 1.101 4 Y CB 1.765 40.211 38.460 -0.023 0.000 1.221 4 Y HN -0.118 nan 8.280 nan 0.000 0.460 5 A N 3.014 125.889 122.820 0.091 0.000 2.330 5 A HA 0.630 4.948 4.320 -0.003 0.000 0.329 5 A C -1.263 176.336 177.584 0.026 0.000 1.135 5 A CA -0.849 51.185 52.037 -0.005 0.000 0.817 5 A CB 1.084 20.056 19.000 -0.047 0.000 1.269 5 A HN 0.815 nan 8.150 nan 0.000 0.469 6 L N 1.812 123.032 121.223 -0.006 0.000 2.371 6 L HA 0.583 4.921 4.340 -0.003 0.000 0.272 6 L C -0.974 175.901 176.870 0.008 0.000 1.124 6 L CA -0.059 54.802 54.840 0.035 0.000 0.816 6 L CB 1.222 43.370 42.059 0.148 0.000 1.129 6 L HN 0.512 nan 8.230 nan 0.000 0.448 7 V N 2.995 122.876 119.914 -0.054 0.000 3.007 7 V HA 0.915 5.033 4.120 -0.003 0.000 0.311 7 V C 0.030 176.058 176.094 -0.111 0.000 1.120 7 V CA -0.222 62.043 62.300 -0.058 0.000 0.980 7 V CB 2.228 34.020 31.823 -0.052 0.000 1.033 7 V HN 0.974 nan 8.190 nan 0.000 0.429 8 G N 1.391 110.142 108.800 -0.083 0.000 2.623 8 G HA2 0.620 4.578 3.960 -0.003 0.000 0.290 8 G HA3 0.620 4.578 3.960 -0.003 0.000 0.290 8 G C -2.347 172.520 174.900 -0.055 0.000 1.437 8 G CA -0.312 44.735 45.100 -0.088 0.000 0.798 8 G HN 0.574 nan 8.290 nan 0.000 0.488 9 D N -0.416 119.961 120.400 -0.038 0.000 2.452 9 D HA 0.444 5.082 4.640 -0.003 0.000 0.226 9 D C -1.005 175.300 176.300 0.008 0.000 1.366 9 D CA -0.112 53.873 54.000 -0.026 0.000 0.986 9 D CB 1.737 42.505 40.800 -0.054 0.000 1.420 9 D HN 0.298 nan 8.370 nan 0.000 0.583 10 V N 2.081 122.021 119.914 0.043 0.000 2.448 10 V HA 0.933 5.051 4.120 -0.003 0.000 0.295 10 V C 0.686 176.810 176.094 0.050 0.000 1.025 10 V CA -0.677 61.666 62.300 0.072 0.000 0.859 10 V CB 1.901 33.827 31.823 0.172 0.000 0.988 10 V HN 0.642 nan 8.190 nan 0.000 0.431 11 G N 2.249 111.054 108.800 0.007 0.000 2.845 11 G HA2 0.596 4.554 3.960 -0.003 0.000 0.282 11 G HA3 0.596 4.554 3.960 -0.003 0.000 0.282 11 G C 0.360 175.231 174.900 -0.048 0.000 1.546 11 G CA 0.548 45.649 45.100 0.002 0.000 1.089 11 G HN 1.330 nan 8.290 nan 0.000 0.558 12 G N 2.325 111.098 108.800 -0.046 0.000 2.602 12 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.310 12 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.310 12 G C 1.403 176.121 174.900 -0.304 0.000 1.183 12 G CA 1.137 46.176 45.100 -0.103 0.000 0.979 12 G HN 1.131 nan 8.290 nan 0.000 0.545 13 T N 1.743 116.093 114.554 -0.339 0.000 3.067 13 T HA 0.149 4.497 4.350 -0.003 0.000 0.261 13 T C 0.843 175.329 174.700 -0.357 0.000 1.110 13 T CA 1.087 62.876 62.100 -0.519 0.000 1.113 13 T CB -0.280 68.374 68.868 -0.357 0.000 0.917 13 T HN 0.381 nan 8.240 nan 0.000 0.499 14 N N 1.599 120.178 118.700 -0.203 0.000 2.438 14 N HA 0.596 5.334 4.740 -0.003 0.000 0.282 14 N C -0.971 174.515 175.510 -0.040 0.000 1.037 14 N CA -0.270 52.725 53.050 -0.092 0.000 0.942 14 N CB 1.401 39.853 38.487 -0.059 0.000 1.136 14 N HN 0.137 nan 8.380 nan 0.000 0.481 15 A N 2.380 125.234 122.820 0.057 0.000 2.340 15 A HA 0.502 4.820 4.320 -0.003 0.000 0.297 15 A C -0.263 177.403 177.584 0.137 0.000 1.195 15 A CA -0.693 51.422 52.037 0.130 0.000 0.769 15 A CB 0.468 19.630 19.000 0.271 0.000 1.163 15 A HN 0.642 nan 8.150 nan 0.000 0.472 16 R N 2.965 123.494 120.500 0.049 0.000 2.294 16 R HA 0.708 5.046 4.340 -0.003 0.000 0.319 16 R C -1.328 174.933 176.300 -0.065 0.000 0.984 16 R CA -0.329 55.773 56.100 0.004 0.000 0.861 16 R CB 0.605 30.887 30.300 -0.030 0.000 1.104 16 R HN 0.708 nan 8.270 nan 0.000 0.451 17 L N 3.231 124.366 121.223 -0.146 0.000 2.333 17 L HA 0.880 5.218 4.340 -0.003 0.000 0.269 17 L C -0.386 176.158 176.870 -0.544 0.000 1.010 17 L CA -0.861 53.711 54.840 -0.448 0.000 0.818 17 L CB 2.081 43.667 42.059 -0.788 0.000 1.306 17 L HN 0.845 nan 8.230 nan 0.000 0.430 18 A N 1.918 124.436 122.820 -0.504 0.000 2.568 18 A HA 0.832 5.150 4.320 -0.003 0.000 0.291 18 A C -1.680 175.814 177.584 -0.149 0.000 1.159 18 A CA -0.574 51.318 52.037 -0.242 0.000 0.679 18 A CB 1.452 20.382 19.000 -0.117 0.000 1.285 18 A HN 0.546 nan 8.150 nan 0.000 0.428 19 L N 0.094 121.293 121.223 -0.041 0.000 2.334 19 L HA 0.601 4.939 4.340 -0.003 0.000 0.276 19 L C -0.581 176.332 176.870 0.073 0.000 1.014 19 L CA -0.670 54.171 54.840 0.002 0.000 0.815 19 L CB 1.718 43.680 42.059 -0.161 0.000 1.268 19 L HN 0.755 nan 8.230 nan 0.000 0.428 20 C N 2.082 121.456 119.300 0.123 0.000 2.319 20 C HA 0.355 4.813 4.460 -0.003 0.000 0.323 20 C C -0.045 175.024 174.990 0.132 0.000 1.277 20 C CA -0.839 58.233 59.018 0.089 0.000 1.517 20 C CB 0.682 28.425 27.740 0.006 0.000 2.206 20 C HN 0.871 nan 8.230 nan 0.000 0.486 21 D N 4.257 124.708 120.400 0.085 0.000 2.382 21 D HA 0.088 4.727 4.640 -0.003 0.000 0.259 21 D C 1.079 177.293 176.300 -0.144 0.000 1.224 21 D CA 0.101 54.040 54.000 -0.101 0.000 0.894 21 D CB 0.451 41.187 40.800 -0.106 0.000 1.127 21 D HN 0.606 nan 8.370 nan 0.000 0.487 22 I N 3.511 123.968 120.570 -0.188 0.000 2.335 22 I HA -0.262 3.906 4.170 -0.003 0.000 0.251 22 I C 2.206 178.173 176.117 -0.249 0.000 1.129 22 I CA 1.235 62.404 61.300 -0.218 0.000 1.402 22 I CB -0.058 37.849 38.000 -0.156 0.000 1.069 22 I HN 0.607 nan 8.210 nan 0.000 0.424 23 A N -0.260 122.473 122.820 -0.145 0.000 1.930 23 A HA -0.140 4.178 4.320 -0.003 0.000 0.215 23 A C 2.347 179.894 177.584 -0.062 0.000 1.176 23 A CA 1.838 53.838 52.037 -0.063 0.000 0.632 23 A CB -0.376 18.595 19.000 -0.049 0.000 0.819 23 A HN 0.481 nan 8.150 nan 0.000 0.445 24 S N -3.478 112.173 115.700 -0.081 0.000 2.559 24 S HA 0.421 4.889 4.470 -0.003 0.000 0.226 24 S C 1.366 175.929 174.600 -0.060 0.000 1.030 24 S CA 1.162 59.332 58.200 -0.051 0.000 0.956 24 S CB 0.230 63.410 63.200 -0.032 0.000 0.900 24 S HN 1.897 nan 8.310 nan 0.000 0.510 25 G N 1.287 110.032 108.800 -0.091 0.000 2.184 25 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.264 25 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.264 25 G C -0.161 174.712 174.900 -0.044 0.000 0.975 25 G CA 0.418 45.468 45.100 -0.084 0.000 0.642 25 G HN 0.730 nan 8.290 nan 0.000 0.536 26 E N 0.397 120.585 120.200 -0.019 0.000 2.360 26 E HA 0.398 4.746 4.350 -0.003 0.000 0.269 26 E C 0.542 177.163 176.600 0.035 0.000 1.022 26 E CA -0.633 55.775 56.400 0.013 0.000 0.887 26 E CB 0.264 29.979 29.700 0.025 0.000 0.990 26 E HN 0.175 nan 8.360 nan 0.000 0.426 27 I N 3.546 124.135 120.570 0.033 0.000 2.385 27 I HA 0.227 4.395 4.170 -0.003 0.000 0.294 27 I C 0.163 176.304 176.117 0.039 0.000 0.988 27 I CA -0.110 61.208 61.300 0.030 0.000 1.265 27 I CB 0.647 38.654 38.000 0.012 0.000 1.388 27 I HN 0.524 nan 8.210 nan 0.000 0.480 28 S N 5.047 120.767 115.700 0.033 0.000 2.570 28 S HA 0.447 4.915 4.470 -0.003 0.000 0.270 28 S C -0.706 173.887 174.600 -0.013 0.000 1.149 28 S CA -0.658 57.554 58.200 0.019 0.000 0.837 28 S CB 2.419 65.644 63.200 0.042 0.000 1.124 28 S HN 0.582 nan 8.310 nan 0.000 0.465 29 Q N -0.915 118.885 119.800 -0.001 0.000 2.481 29 Q HA -0.152 4.186 4.340 -0.003 0.000 0.283 29 Q C 0.255 176.288 176.000 0.054 0.000 1.292 29 Q CA 0.972 56.779 55.803 0.007 0.000 0.819 29 Q CB -2.339 26.319 28.738 -0.133 0.000 1.202 29 Q HN 1.348 nan 8.270 nan 0.000 0.446 30 A N 1.143 123.986 122.820 0.039 0.000 2.477 30 A HA 0.446 4.764 4.320 -0.003 0.000 0.246 30 A C 0.399 178.030 177.584 0.078 0.000 1.078 30 A CA 0.522 52.572 52.037 0.021 0.000 0.770 30 A CB 0.588 19.584 19.000 -0.007 0.000 1.011 30 A HN 0.262 nan 8.150 nan 0.000 0.494 31 K N 1.311 121.760 120.400 0.081 0.000 2.525 31 K HA 0.467 4.786 4.320 -0.003 0.000 0.254 31 K C -1.227 175.309 176.600 -0.106 0.000 0.934 31 K CA -0.397 55.910 56.287 0.033 0.000 0.802 31 K CB 1.897 34.517 32.500 0.200 0.000 1.295 31 K HN 0.670 nan 8.250 nan 0.000 0.433 32 T N 2.766 117.189 114.554 -0.219 0.000 2.867 32 T HA 0.478 4.826 4.350 -0.003 0.000 0.282 32 T C -1.203 173.249 174.700 -0.414 0.000 1.000 32 T CA -0.274 61.712 62.100 -0.189 0.000 1.042 32 T CB 0.356 69.169 68.868 -0.092 0.000 0.973 32 T HN 0.313 nan 8.240 nan 0.000 0.465 33 Y N 0.152 120.489 120.300 0.060 0.000 2.536 33 Y HA 0.562 5.110 4.550 -0.003 0.000 0.347 33 Y C 0.582 176.547 175.900 0.108 0.000 1.000 33 Y CA -1.086 57.088 58.100 0.124 0.000 1.051 33 Y CB 1.729 40.251 38.460 0.104 0.000 1.259 33 Y HN 0.546 nan 8.280 nan 0.000 0.468 34 S N 0.292 116.175 115.700 0.305 0.000 2.545 34 S HA 0.311 4.779 4.470 -0.003 0.000 0.275 34 S C 1.236 175.950 174.600 0.191 0.000 1.299 34 S CA 0.078 58.363 58.200 0.141 0.000 1.048 34 S CB 0.645 63.889 63.200 0.074 0.000 0.938 34 S HN 0.976 nan 8.310 nan 0.000 0.496 35 G N 3.982 112.705 108.800 -0.128 0.000 2.443 35 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.219 35 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.219 35 G C 1.057 175.940 174.900 -0.029 0.000 1.131 35 G CA 0.238 45.149 45.100 -0.314 0.000 0.775 35 G HN 0.634 nan 8.290 nan 0.000 0.547 36 L N 1.030 122.204 121.223 -0.081 0.000 2.362 36 L HA 0.055 4.394 4.340 -0.003 0.000 0.219 36 L C 1.480 178.399 176.870 0.082 0.000 1.134 36 L CA 1.112 55.976 54.840 0.040 0.000 0.807 36 L CB -0.440 41.611 42.059 -0.012 0.000 0.927 36 L HN 0.139 nan 8.230 nan 0.000 0.447 37 D N -2.299 118.154 120.400 0.087 0.000 2.379 37 D HA 0.063 4.701 4.640 -0.003 0.000 0.208 37 D C -0.147 175.950 176.300 -0.337 0.000 1.065 37 D CA 0.381 54.291 54.000 -0.149 0.000 0.848 37 D CB 0.464 41.105 40.800 -0.265 0.000 0.949 37 D HN 0.181 nan 8.370 nan 0.000 0.509 38 Y N -0.279 120.167 120.300 0.243 0.000 2.477 38 Y HA 0.271 4.819 4.550 -0.003 0.000 0.347 38 Y C -1.701 174.418 175.900 0.365 0.000 0.981 38 Y CA -1.938 56.304 58.100 0.238 0.000 1.033 38 Y CB 2.117 40.697 38.460 0.201 0.000 1.245 38 Y HN -0.272 nan 8.280 nan 0.000 0.455 39 P HA 0.008 nan 4.420 nan 0.000 0.241 39 P C -0.348 176.964 177.300 0.021 0.000 1.191 39 P CA 0.735 63.980 63.100 0.241 0.000 0.771 39 P CB 0.675 32.435 31.700 0.100 0.000 0.929 40 S N -2.003 113.470 115.700 -0.379 0.000 2.578 40 S HA 0.194 4.662 4.470 -0.003 0.000 0.272 40 S C 0.322 173.941 174.600 -1.635 0.000 1.145 40 S CA -0.804 56.598 58.200 -1.330 0.000 0.835 40 S CB 0.623 63.412 63.200 -0.685 0.000 1.104 40 S HN -0.104 nan 8.310 nan 0.000 0.458 41 L N 1.558 121.519 121.223 -2.104 0.000 2.042 41 L HA 0.024 4.362 4.340 -0.003 0.000 0.210 41 L C 2.399 178.787 176.870 -0.802 0.000 1.076 41 L CA 2.667 56.724 54.840 -1.304 0.000 0.749 41 L CB -0.912 40.551 42.059 -0.992 0.000 0.893 41 L HN 1.013 nan 8.230 nan 0.000 0.432 42 E N -0.599 119.149 120.200 -0.754 0.000 2.085 42 E HA -0.274 4.074 4.350 -0.003 0.000 0.194 42 E C 2.070 178.428 176.600 -0.405 0.000 0.994 42 E CA 1.309 57.396 56.400 -0.522 0.000 0.801 42 E CB -0.199 29.240 29.700 -0.435 0.000 0.743 42 E HN 0.661 nan 8.360 nan 0.000 0.453 43 A N 0.837 123.424 122.820 -0.387 0.000 1.902 43 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 43 A C 2.432 179.797 177.584 -0.364 0.000 1.181 43 A CA 1.658 53.540 52.037 -0.257 0.000 0.623 43 A CB -0.928 18.006 19.000 -0.111 0.000 0.818 43 A HN 0.350 nan 8.150 nan 0.000 0.443 44 V N -0.844 118.747 119.914 -0.539 0.000 2.427 44 V HA -0.187 3.931 4.120 -0.003 0.000 0.248 44 V C 2.133 177.898 176.094 -0.549 0.000 1.051 44 V CA 2.053 63.867 62.300 -0.810 0.000 1.048 44 V CB -0.649 30.646 31.823 -0.881 0.000 0.666 44 V HN 0.485 nan 8.190 nan 0.000 0.456 45 I N 0.019 120.363 120.570 -0.378 0.000 2.163 45 I HA -0.215 3.953 4.170 -0.003 0.000 0.243 45 I C 3.023 179.072 176.117 -0.112 0.000 1.085 45 I CA 2.156 63.332 61.300 -0.207 0.000 1.347 45 I CB -0.489 37.371 38.000 -0.233 0.000 1.044 45 I HN 0.242 nan 8.210 nan 0.000 0.408 46 R N 0.222 120.620 120.500 -0.169 0.000 2.094 46 R HA -0.185 4.153 4.340 -0.003 0.000 0.239 46 R C 2.312 178.573 176.300 -0.065 0.000 1.137 46 R CA 1.848 57.889 56.100 -0.099 0.000 0.943 46 R CB -0.563 29.670 30.300 -0.112 0.000 0.850 46 R HN 0.227 nan 8.270 nan 0.000 0.433 47 V N 0.042 119.875 119.914 -0.135 0.000 2.332 47 V HA -0.288 3.830 4.120 -0.003 0.000 0.248 47 V C 1.933 178.027 176.094 -0.001 0.000 1.055 47 V CA 1.904 64.144 62.300 -0.099 0.000 1.038 47 V CB -0.648 31.032 31.823 -0.238 0.000 0.651 47 V HN 0.369 nan 8.190 nan 0.000 0.450 48 Y N 0.370 120.602 120.300 -0.113 0.000 2.163 48 Y HA -0.166 4.382 4.550 -0.003 0.000 0.288 48 Y C 2.204 178.200 175.900 0.159 0.000 1.136 48 Y CA 1.625 59.790 58.100 0.108 0.000 1.147 48 Y CB -0.195 38.298 38.460 0.054 0.000 0.987 48 Y HN 0.125 nan 8.280 nan 0.000 0.509 49 L N 0.439 121.742 121.223 0.132 0.000 1.994 49 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 49 L C 2.581 179.446 176.870 -0.009 0.000 1.071 49 L CA 2.082 56.957 54.840 0.059 0.000 0.745 49 L CB -0.893 41.252 42.059 0.142 0.000 0.892 49 L HN 0.383 nan 8.230 nan 0.000 0.431 50 E N 0.248 120.448 120.200 0.001 0.000 2.085 50 E HA -0.296 4.052 4.350 -0.003 0.000 0.194 50 E C 1.978 178.552 176.600 -0.042 0.000 0.994 50 E CA 1.508 57.901 56.400 -0.012 0.000 0.801 50 E CB -0.397 29.300 29.700 -0.005 0.000 0.743 50 E HN 0.484 nan 8.360 nan 0.000 0.453 51 E N 0.072 120.237 120.200 -0.058 0.000 2.106 51 E HA -0.127 4.221 4.350 -0.003 0.000 0.192 51 E C 0.540 176.964 176.600 -0.293 0.000 0.984 51 E CA 0.853 57.176 56.400 -0.128 0.000 0.806 51 E CB 0.119 29.771 29.700 -0.081 0.000 0.750 51 E HN 0.405 nan 8.360 nan 0.000 0.458 52 H N -0.589 118.311 119.070 -0.283 0.000 2.689 52 H HA 0.214 4.768 4.556 -0.003 0.000 0.240 52 H C 0.092 175.315 175.328 -0.175 0.000 1.561 52 H CA 0.074 55.958 56.048 -0.274 0.000 1.600 52 H CB 0.518 30.009 29.762 -0.452 0.000 1.620 52 H HN -0.208 nan 8.280 nan 0.000 0.865 53 K N 0.923 121.311 120.400 -0.019 0.000 3.301 53 K HA 0.277 4.595 4.320 -0.003 0.000 0.170 53 K C -1.336 175.258 176.600 -0.010 0.000 1.061 53 K CA -0.150 56.124 56.287 -0.022 0.000 0.807 53 K CB 0.665 33.152 32.500 -0.021 0.000 0.889 53 K HN 0.298 nan 8.250 nan 0.000 0.564 54 V N -1.891 118.014 119.914 -0.015 0.000 2.667 54 V HA 0.550 4.668 4.120 -0.003 0.000 0.308 54 V C -0.104 176.011 176.094 0.035 0.000 1.048 54 V CA -0.889 61.412 62.300 0.001 0.000 0.928 54 V CB 2.471 34.263 31.823 -0.050 0.000 1.004 54 V HN 0.128 nan 8.190 nan 0.000 0.444 55 E N 2.635 122.865 120.200 0.051 0.000 2.133 55 E HA 0.564 4.913 4.350 -0.003 0.000 0.274 55 E C -0.550 176.069 176.600 0.031 0.000 0.930 55 E CA -0.331 56.098 56.400 0.048 0.000 0.770 55 E CB 2.193 31.917 29.700 0.041 0.000 1.104 55 E HN 0.922 nan 8.360 nan 0.000 0.403 56 V N 0.319 120.228 119.914 -0.008 0.000 2.769 56 V HA 0.470 4.588 4.120 -0.003 0.000 0.312 56 V C 0.459 176.353 176.094 -0.334 0.000 1.061 56 V CA -0.688 61.520 62.300 -0.152 0.000 0.931 56 V CB 2.500 34.218 31.823 -0.174 0.000 1.010 56 V HN 0.522 nan 8.190 nan 0.000 0.433 57 K N 0.784 120.961 120.400 -0.372 0.000 2.365 57 K HA 0.313 4.631 4.320 -0.003 0.000 0.195 57 K C -0.383 175.851 176.600 -0.609 0.000 1.079 57 K CA 0.324 56.398 56.287 -0.355 0.000 0.979 57 K CB 0.442 32.874 32.500 -0.113 0.000 0.929 57 K HN 0.857 nan 8.250 nan 0.000 0.523 58 D N -0.098 119.946 120.400 -0.593 0.000 2.738 58 D HA 0.435 5.073 4.640 -0.003 0.000 0.237 58 D C -0.395 175.721 176.300 -0.308 0.000 1.123 58 D CA -0.302 53.503 54.000 -0.325 0.000 0.856 58 D CB 2.377 43.131 40.800 -0.076 0.000 1.552 58 D HN 0.086 nan 8.370 nan 0.000 0.480 59 G N -0.637 108.179 108.800 0.027 0.000 2.690 59 G HA2 0.535 4.493 3.960 -0.003 0.000 0.293 59 G HA3 0.535 4.493 3.960 -0.003 0.000 0.293 59 G C -1.579 173.431 174.900 0.183 0.000 1.399 59 G CA -0.574 44.630 45.100 0.174 0.000 0.890 59 G HN 0.580 nan 8.290 nan 0.000 0.485 60 C N 2.144 121.515 119.300 0.119 0.000 2.607 60 C HA 0.700 5.158 4.460 -0.003 0.000 0.350 60 C C -1.303 173.712 174.990 0.042 0.000 1.101 60 C CA -0.774 58.302 59.018 0.097 0.000 1.282 60 C CB -0.165 27.640 27.740 0.108 0.000 1.825 60 C HN 0.571 nan 8.230 nan 0.000 0.460 61 I N 5.609 126.200 120.570 0.035 0.000 2.389 61 I HA 0.491 4.659 4.170 -0.003 0.000 0.288 61 I C 0.757 176.881 176.117 0.013 0.000 0.999 61 I CA -0.359 60.947 61.300 0.010 0.000 1.129 61 I CB 1.010 39.011 38.000 0.000 0.000 1.288 61 I HN 0.861 nan 8.210 nan 0.000 0.444 62 A N 7.990 130.805 122.820 -0.009 0.000 2.366 62 A HA 0.760 5.078 4.320 -0.003 0.000 0.272 62 A C -0.191 177.416 177.584 0.038 0.000 1.135 62 A CA -0.222 51.810 52.037 -0.007 0.000 0.804 62 A CB 0.382 19.355 19.000 -0.046 0.000 1.064 62 A HN 0.663 nan 8.150 nan 0.000 0.499 63 I N 1.707 122.317 120.570 0.067 0.000 2.498 63 I HA 0.377 4.546 4.170 -0.003 0.000 0.290 63 I C 0.695 176.872 176.117 0.100 0.000 1.032 63 I CA -0.682 60.681 61.300 0.104 0.000 1.073 63 I CB 2.212 40.306 38.000 0.157 0.000 1.251 63 I HN 0.693 nan 8.210 nan 0.000 0.426 64 A N 5.648 128.530 122.820 0.103 0.000 3.029 64 A HA 0.406 4.724 4.320 -0.003 0.000 0.251 64 A C 0.094 177.747 177.584 0.115 0.000 1.749 64 A CA -0.190 51.920 52.037 0.120 0.000 1.386 64 A CB -1.129 17.938 19.000 0.110 0.000 1.043 64 A HN 0.833 nan 8.150 nan 0.000 0.638 65 C N -3.139 116.226 119.300 0.108 0.000 3.311 65 C HA 0.748 5.206 4.460 -0.003 0.000 0.325 65 C C -3.327 171.712 174.990 0.082 0.000 1.352 65 C CA -2.019 57.055 59.018 0.094 0.000 1.308 65 C CB 1.110 28.894 27.740 0.074 0.000 1.619 65 C HN 0.329 nan 8.230 nan 0.000 0.469 66 P HA 0.264 nan 4.420 nan 0.000 0.264 66 P C -0.638 176.684 177.300 0.036 0.000 1.193 66 P CA 0.375 63.513 63.100 0.063 0.000 0.763 66 P CB 0.144 31.876 31.700 0.053 0.000 0.810 67 I N 3.273 123.864 120.570 0.035 0.000 2.330 67 I HA 0.164 4.332 4.170 -0.003 0.000 0.286 67 I C 1.235 177.365 176.117 0.021 0.000 1.025 67 I CA 0.190 61.496 61.300 0.010 0.000 1.197 67 I CB 0.502 38.510 38.000 0.013 0.000 1.358 67 I HN 0.293 nan 8.210 nan 0.000 0.467 68 T N 3.554 118.117 114.554 0.014 0.000 2.975 68 T HA 0.502 4.850 4.350 -0.003 0.000 0.257 68 T C 0.543 175.262 174.700 0.033 0.000 1.003 68 T CA 0.439 62.556 62.100 0.029 0.000 0.932 68 T CB 0.596 69.483 68.868 0.031 0.000 1.087 68 T HN 0.888 nan 8.240 nan 0.000 0.512 69 G N 0.353 109.168 108.800 0.026 0.000 2.335 69 G HA2 0.186 4.144 3.960 -0.003 0.000 0.291 69 G HA3 0.186 4.144 3.960 -0.003 0.000 0.291 69 G C -0.256 174.660 174.900 0.027 0.000 1.261 69 G CA 0.196 45.319 45.100 0.038 0.000 0.871 69 G HN 0.006 nan 8.290 nan 0.000 0.491 70 D N -1.164 119.270 120.400 0.057 0.000 2.183 70 D HA -0.022 4.616 4.640 -0.003 0.000 0.203 70 D C 0.484 176.804 176.300 0.033 0.000 0.969 70 D CA 0.559 54.592 54.000 0.055 0.000 0.842 70 D CB 0.184 41.041 40.800 0.094 0.000 0.957 70 D HN 0.281 nan 8.370 nan 0.000 0.484 71 W N 1.392 122.622 121.300 -0.117 0.000 2.331 71 W HA 0.440 5.098 4.660 -0.004 0.000 0.306 71 W C -1.436 174.937 176.519 -0.242 0.000 1.162 71 W CA -0.693 56.548 57.345 -0.173 0.000 1.232 71 W CB 0.925 30.323 29.460 -0.104 0.000 1.235 71 W HN -0.388 nan 8.180 nan 0.000 0.479 72 V N 6.801 126.119 119.914 -0.993 0.000 2.378 72 V HA 0.605 4.723 4.120 -0.003 0.000 0.288 72 V C 0.381 176.016 176.094 -0.765 0.000 1.016 72 V CA -0.590 61.228 62.300 -0.802 0.000 0.840 72 V CB 0.527 31.715 31.823 -1.058 0.000 0.994 72 V HN 0.633 nan 8.190 nan 0.000 0.431 76 N N 1.087 119.824 118.700 0.060 0.000 2.295 76 N HA 0.322 5.060 4.740 -0.003 0.000 0.221 76 N C -0.448 175.111 175.510 0.082 0.000 1.129 76 N CA 0.032 53.113 53.050 0.052 0.000 0.836 76 N CB 0.413 38.921 38.487 0.034 0.000 1.040 76 N HN 0.370 nan 8.380 nan 0.000 0.494 77 H N -1.872 117.161 119.070 -0.061 0.000 2.935 77 H HA 0.085 4.639 4.556 -0.003 0.000 0.297 77 H C 0.144 175.445 175.328 -0.045 0.000 1.423 77 H CA -0.769 55.203 56.048 -0.125 0.000 1.161 77 H CB 0.524 30.107 29.762 -0.298 0.000 1.841 77 H HN -0.041 nan 8.280 nan 0.000 0.506 78 T N -1.793 112.392 114.554 -0.614 0.000 3.081 78 T HA 0.103 4.451 4.350 -0.003 0.000 0.250 78 T C 0.362 175.009 174.700 -0.090 0.000 1.100 78 T CA -0.342 61.600 62.100 -0.265 0.000 1.038 78 T CB -0.066 68.695 68.868 -0.178 0.000 0.962 78 T HN 0.177 nan 8.240 nan 0.000 0.516 79 W N 2.637 123.715 121.300 -0.369 0.000 2.257 79 W HA 0.562 5.220 4.660 -0.003 0.000 0.337 79 W C 0.384 176.888 176.519 -0.025 0.000 1.321 79 W CA -1.196 56.083 57.345 -0.110 0.000 1.267 79 W CB -0.550 28.921 29.460 0.019 0.000 1.187 79 W HN 0.345 nan 8.180 nan 0.000 0.565 80 A N 5.282 128.210 122.820 0.180 0.000 2.488 80 A HA 0.814 5.132 4.320 -0.003 0.000 0.295 80 A C -1.630 175.715 177.584 -0.398 0.000 1.045 80 A CA -0.677 51.281 52.037 -0.132 0.000 0.703 80 A CB 0.872 19.937 19.000 0.109 0.000 1.271 80 A HN 0.647 nan 8.150 nan 0.000 0.400 81 F N 0.195 119.465 119.950 -1.134 0.000 2.713 81 F HA 0.826 5.351 4.527 -0.003 0.000 0.311 81 F C -0.458 174.700 175.800 -1.070 0.000 1.141 81 F CA -0.610 56.797 58.000 -0.989 0.000 0.939 81 F CB 1.303 40.009 39.000 -0.490 0.000 1.325 81 F HN 0.658 nan 8.300 nan 0.000 0.453 82 S N 2.127 117.657 115.700 -0.283 0.000 2.442 82 S HA 0.489 4.957 4.470 -0.003 0.000 0.297 82 S C 0.733 175.416 174.600 0.138 0.000 1.131 82 S CA -0.647 57.556 58.200 0.006 0.000 1.092 82 S CB 0.556 63.948 63.200 0.321 0.000 0.998 82 S HN 0.736 nan 8.310 nan 0.000 0.478 83 I N 4.430 125.044 120.570 0.073 0.000 2.127 83 I HA -0.161 4.007 4.170 -0.003 0.000 0.241 83 I C 2.801 178.986 176.117 0.114 0.000 1.075 83 I CA 1.746 63.149 61.300 0.172 0.000 1.334 83 I CB -0.615 37.448 38.000 0.105 0.000 1.040 83 I HN 0.836 nan 8.210 nan 0.000 0.405 84 A N -0.196 122.678 122.820 0.090 0.000 1.902 84 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 84 A C 1.590 179.206 177.584 0.054 0.000 1.181 84 A CA 1.002 53.079 52.037 0.067 0.000 0.623 84 A CB -0.536 18.504 19.000 0.066 0.000 0.818 84 A HN 0.439 nan 8.150 nan 0.000 0.443 88 K N 2.187 122.567 120.400 -0.033 0.000 1.991 88 K HA -0.003 4.315 4.320 -0.003 0.000 0.212 88 K C 1.308 177.881 176.600 -0.045 0.000 1.049 88 K CA 2.531 58.806 56.287 -0.020 0.000 0.932 88 K CB -0.764 31.733 32.500 -0.004 0.000 0.717 88 K HN 0.375 nan 8.250 nan 0.000 0.441 89 N N -0.310 118.347 118.700 -0.071 0.000 2.132 89 N HA -0.188 4.550 4.740 -0.003 0.000 0.191 89 N C 1.507 176.947 175.510 -0.116 0.000 1.015 89 N CA 1.520 54.517 53.050 -0.088 0.000 0.864 89 N CB -0.173 38.249 38.487 -0.108 0.000 1.006 89 N HN 0.128 nan 8.380 nan 0.000 0.430 90 L N -0.641 120.462 121.223 -0.199 0.000 2.509 90 L HA 0.183 4.521 4.340 -0.003 0.000 0.222 90 L C 1.257 178.097 176.870 -0.050 0.000 1.123 90 L CA 0.027 54.715 54.840 -0.254 0.000 0.856 90 L CB 0.098 41.730 42.059 -0.710 0.000 0.985 90 L HN 0.183 nan 8.230 nan 0.000 0.456 91 G N -0.147 108.655 108.800 0.004 0.000 2.198 91 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.260 91 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.260 91 G C 0.092 175.159 174.900 0.279 0.000 1.025 91 G CA -0.331 44.836 45.100 0.112 0.000 0.769 91 G HN 0.061 nan 8.290 nan 0.000 0.507 92 F N 0.702 120.649 119.950 -0.006 0.000 2.410 92 F HA 0.458 4.983 4.527 -0.003 0.000 0.334 92 F C 1.785 177.573 175.800 -0.019 0.000 1.134 92 F CA -0.470 57.533 58.000 0.005 0.000 1.227 92 F CB 1.338 40.347 39.000 0.016 0.000 1.194 92 F HN 0.039 nan 8.300 nan 0.000 0.571 93 S N 0.320 116.090 115.700 0.117 0.000 2.395 93 S HA -0.038 4.430 4.470 -0.003 0.000 0.225 93 S C -0.094 174.329 174.600 -0.295 0.000 1.027 93 S CA 0.827 58.987 58.200 -0.067 0.000 0.965 93 S CB -0.250 62.933 63.200 -0.028 0.000 0.812 93 S HN 0.569 nan 8.310 nan 0.000 0.482 94 H N -0.431 118.705 119.070 0.110 0.000 2.589 94 H HA 0.594 5.148 4.556 -0.003 0.000 0.351 94 H C -0.921 174.534 175.328 0.210 0.000 1.074 94 H CA -0.572 55.549 56.048 0.123 0.000 1.203 94 H CB 1.497 31.302 29.762 0.071 0.000 1.558 94 H HN 0.003 nan 8.280 nan 0.000 0.522 95 L N 2.877 124.273 121.223 0.288 0.000 2.529 95 L HA 0.292 4.630 4.340 -0.003 0.000 0.258 95 L C -0.927 176.063 176.870 0.201 0.000 1.032 95 L CA -0.495 54.506 54.840 0.268 0.000 0.899 95 L CB 0.964 43.144 42.059 0.202 0.000 1.174 95 L HN 0.678 nan 8.230 nan 0.000 0.458 96 E N 4.343 124.666 120.200 0.205 0.000 2.194 96 E HA 0.351 4.699 4.350 -0.003 0.000 0.284 96 E C -0.393 176.275 176.600 0.114 0.000 1.035 96 E CA -0.557 55.950 56.400 0.178 0.000 0.836 96 E CB 2.315 32.168 29.700 0.254 0.000 1.070 96 E HN 0.354 nan 8.360 nan 0.000 0.401 97 I N 5.425 126.053 120.570 0.097 0.000 2.339 97 I HA 0.380 4.548 4.170 -0.003 0.000 0.290 97 I C 0.583 176.709 176.117 0.015 0.000 0.994 97 I CA -0.683 60.666 61.300 0.081 0.000 1.191 97 I CB 0.387 38.479 38.000 0.153 0.000 1.343 97 I HN 0.406 nan 8.210 nan 0.000 0.458 98 I N 2.535 123.085 120.570 -0.034 0.000 3.002 98 I HA 0.611 4.779 4.170 -0.003 0.000 0.310 98 I C -0.115 175.992 176.117 -0.018 0.000 1.087 98 I CA -1.076 60.175 61.300 -0.082 0.000 1.017 98 I CB 2.029 39.865 38.000 -0.272 0.000 1.226 98 I HN 0.394 nan 8.210 nan 0.000 0.443 99 N N 1.977 120.682 118.700 0.009 0.000 2.453 99 N HA -0.022 4.716 4.740 -0.003 0.000 0.253 99 N C 0.797 176.344 175.510 0.061 0.000 1.252 99 N CA 0.323 53.412 53.050 0.064 0.000 0.917 99 N CB 0.717 39.266 38.487 0.103 0.000 1.117 99 N HN 0.799 nan 8.380 nan 0.000 0.442 100 D N 1.648 122.112 120.400 0.106 0.000 2.218 100 D HA -0.210 4.428 4.640 -0.003 0.000 0.204 100 D C 1.147 177.432 176.300 -0.025 0.000 0.976 100 D CA 1.491 55.520 54.000 0.049 0.000 0.853 100 D CB -0.445 40.409 40.800 0.089 0.000 0.939 100 D HN 0.561 nan 8.370 nan 0.000 0.481 101 F N 0.558 120.508 119.950 0.001 0.000 2.698 101 F HA 0.104 4.629 4.527 -0.003 0.000 0.295 101 F C 2.429 178.227 175.800 -0.004 0.000 1.124 101 F CA 0.422 58.424 58.000 0.003 0.000 1.426 101 F CB 0.187 39.207 39.000 0.033 0.000 1.120 101 F HN -0.132 nan 8.300 nan 0.000 0.583 102 T N -0.040 114.584 114.554 0.117 0.000 2.708 102 T HA -0.219 4.129 4.350 -0.003 0.000 0.266 102 T C 2.351 177.030 174.700 -0.036 0.000 1.037 102 T CA 1.430 63.557 62.100 0.046 0.000 1.146 102 T CB -0.540 68.330 68.868 0.003 0.000 0.865 102 T HN 0.283 nan 8.240 nan 0.000 0.435 103 A N 1.020 123.786 122.820 -0.089 0.000 1.877 103 A HA -0.066 4.252 4.320 -0.003 0.000 0.216 103 A C 2.601 180.067 177.584 -0.197 0.000 1.186 103 A CA 1.513 53.468 52.037 -0.137 0.000 0.620 103 A CB -1.101 17.814 19.000 -0.142 0.000 0.822 103 A HN 0.348 nan 8.150 nan 0.000 0.443 104 V N 1.274 121.018 119.914 -0.282 0.000 2.407 104 V HA -0.172 3.946 4.120 -0.003 0.000 0.248 104 V C 2.002 177.937 176.094 -0.266 0.000 1.055 104 V CA 1.513 63.597 62.300 -0.360 0.000 1.049 104 V CB -1.277 30.162 31.823 -0.640 0.000 0.662 104 V HN 0.775 nan 8.190 nan 0.000 0.455 108 I N 1.364 121.639 120.570 -0.493 0.000 2.151 108 I HA -0.111 4.057 4.170 -0.003 0.000 0.243 108 I C -1.209 174.546 176.117 -0.604 0.000 1.080 108 I CA 1.319 62.239 61.300 -0.634 0.000 1.339 108 I CB -1.118 36.333 38.000 -0.914 0.000 1.039 108 I HN 0.251 nan 8.210 nan 0.000 0.409 112 K N 0.870 121.359 120.400 0.149 0.000 2.313 112 K HA 0.554 4.872 4.320 -0.003 0.000 0.235 112 K C 0.274 176.794 176.600 -0.133 0.000 1.035 112 K CA -1.081 55.167 56.287 -0.064 0.000 0.868 112 K CB 1.550 33.961 32.500 -0.149 0.000 1.232 112 K HN 0.332 nan 8.250 nan 0.000 0.459 113 K N 1.010 121.333 120.400 -0.128 0.000 2.089 113 K HA -0.242 4.077 4.320 -0.003 0.000 0.210 113 K C 1.319 177.849 176.600 -0.117 0.000 1.048 113 K CA 1.918 58.143 56.287 -0.102 0.000 0.926 113 K CB -0.193 32.264 32.500 -0.072 0.000 0.714 113 K HN 0.485 nan 8.250 nan 0.000 0.448 114 E N 0.565 120.635 120.200 -0.215 0.000 2.160 114 E HA -0.149 4.199 4.350 -0.003 0.000 0.195 114 E C 1.630 178.166 176.600 -0.106 0.000 0.991 114 E CA 1.308 57.591 56.400 -0.195 0.000 0.810 114 E CB -0.452 29.087 29.700 -0.268 0.000 0.742 114 E HN 0.607 nan 8.360 nan 0.000 0.466 115 H N -0.865 118.201 119.070 -0.008 0.000 2.555 115 H HA 0.202 4.756 4.556 -0.003 0.000 0.269 115 H C -0.056 175.291 175.328 0.033 0.000 0.988 115 H CA -0.216 55.842 56.048 0.017 0.000 1.178 115 H CB 0.155 29.949 29.762 0.054 0.000 1.373 115 H HN 0.002 nan 8.280 nan 0.000 0.588 116 L N 1.417 122.705 121.223 0.108 0.000 2.385 116 L HA 0.447 4.785 4.340 -0.003 0.000 0.273 116 L C -0.842 176.084 176.870 0.093 0.000 0.990 116 L CA -0.689 54.218 54.840 0.110 0.000 0.821 116 L CB 2.716 44.789 42.059 0.023 0.000 1.279 116 L HN 0.065 nan 8.230 nan 0.000 0.412 117 I N 2.456 123.091 120.570 0.107 0.000 2.389 117 I HA 0.293 4.461 4.170 -0.003 0.000 0.288 117 I C -0.159 175.919 176.117 -0.065 0.000 0.999 117 I CA -0.427 60.862 61.300 -0.018 0.000 1.129 117 I CB 1.871 39.820 38.000 -0.084 0.000 1.288 117 I HN 0.649 nan 8.210 nan 0.000 0.444 118 Q N 5.557 125.269 119.800 -0.147 0.000 2.288 118 Q HA 0.362 4.700 4.340 -0.003 0.000 0.254 118 Q C -1.562 174.163 176.000 -0.459 0.000 0.932 118 Q CA -0.150 55.510 55.803 -0.239 0.000 0.902 118 Q CB 0.854 29.483 28.738 -0.180 0.000 1.203 118 Q HN 0.539 nan 8.270 nan 0.000 0.415 119 F N 3.375 123.226 119.950 -0.165 0.000 2.453 119 F HA 0.481 5.006 4.527 -0.003 0.000 0.358 119 F C 0.651 176.388 175.800 -0.105 0.000 1.129 119 F CA 0.319 58.278 58.000 -0.068 0.000 1.200 119 F CB 1.320 40.329 39.000 0.014 0.000 1.431 119 F HN 0.871 nan 8.300 nan 0.000 0.503 120 G N 0.708 109.502 108.800 -0.010 0.000 2.757 120 G HA2 0.384 4.342 3.960 -0.003 0.000 0.638 120 G HA3 0.384 4.342 3.960 -0.003 0.000 0.638 120 G C 0.067 174.892 174.900 -0.126 0.000 1.344 120 G CA -0.280 44.799 45.100 -0.034 0.000 0.855 120 G HN 1.562 nan 8.290 nan 0.000 0.537 121 G N -1.582 107.158 108.800 -0.099 0.000 2.750 121 G HA2 0.411 4.369 3.960 -0.003 0.000 0.228 121 G HA3 0.411 4.369 3.960 -0.003 0.000 0.228 121 G C 0.892 175.717 174.900 -0.125 0.000 1.367 121 G CA 1.440 46.460 45.100 -0.134 0.000 0.871 121 G HN 2.609 nan 8.290 nan 0.000 0.560 122 A N -0.745 122.012 122.820 -0.104 0.000 2.899 122 A HA 0.835 5.153 4.320 -0.003 0.000 0.209 122 A C 0.603 178.183 177.584 -0.007 0.000 2.128 122 A CA 1.556 53.559 52.037 -0.057 0.000 1.768 122 A CB 0.157 19.124 19.000 -0.056 0.000 1.238 122 A HN 1.237 nan 8.150 nan 0.000 0.375 123 E N -0.020 120.200 120.200 0.033 0.000 2.277 123 E HA 0.569 4.917 4.350 -0.003 0.000 0.266 123 E C -2.801 173.878 176.600 0.132 0.000 0.901 123 E CA -2.409 54.047 56.400 0.094 0.000 0.782 123 E CB 1.692 31.439 29.700 0.078 0.000 1.228 123 E HN 0.287 nan 8.360 nan 0.000 0.424 124 P HA 0.054 nan 4.420 nan 0.000 0.269 124 P C -0.745 176.668 177.300 0.188 0.000 1.215 124 P CA -0.207 63.036 63.100 0.238 0.000 0.780 124 P CB 0.534 32.412 31.700 0.297 0.000 0.898 125 V N 2.940 122.977 119.914 0.206 0.000 2.350 125 V HA 0.127 4.245 4.120 -0.003 0.000 0.276 125 V C 0.889 177.096 176.094 0.189 0.000 1.028 125 V CA -0.685 61.711 62.300 0.159 0.000 0.860 125 V CB 0.728 32.631 31.823 0.133 0.000 0.990 125 V HN 0.633 nan 8.190 nan 0.000 0.453 126 E N 4.257 124.555 120.200 0.162 0.000 2.415 126 E HA 0.195 4.543 4.350 -0.003 0.000 0.262 126 E C 1.100 177.805 176.600 0.175 0.000 1.038 126 E CA 0.738 57.250 56.400 0.188 0.000 0.921 126 E CB 1.078 30.875 29.700 0.161 0.000 0.950 126 E HN 1.045 nan 8.360 nan 0.000 0.438 127 G N 3.036 111.964 108.800 0.213 0.000 2.184 127 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.264 127 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.264 127 G C 0.079 175.075 174.900 0.161 0.000 0.975 127 G CA 0.726 45.919 45.100 0.154 0.000 0.642 127 G HN 0.518 nan 8.290 nan 0.000 0.536 128 K N 0.983 121.512 120.400 0.215 0.000 2.098 128 K HA 0.623 4.941 4.320 -0.003 0.000 0.261 128 K C -2.168 174.588 176.600 0.260 0.000 0.987 128 K CA -2.569 53.862 56.287 0.240 0.000 0.916 128 K CB 0.707 33.390 32.500 0.304 0.000 1.039 128 K HN 0.043 nan 8.250 nan 0.000 0.455 129 P HA 0.160 nan 4.420 nan 0.000 0.269 129 P C -0.504 176.960 177.300 0.273 0.000 1.215 129 P CA 0.082 63.324 63.100 0.236 0.000 0.780 129 P CB 0.456 32.264 31.700 0.181 0.000 0.898 130 I N 0.996 121.751 120.570 0.308 0.000 2.509 130 I HA 0.568 4.736 4.170 -0.003 0.000 0.293 130 I C -0.085 176.214 176.117 0.305 0.000 1.020 130 I CA -0.763 60.736 61.300 0.332 0.000 1.088 130 I CB 1.959 40.132 38.000 0.288 0.000 1.267 130 I HN 0.281 nan 8.210 nan 0.000 0.430 131 A N 5.583 128.588 122.820 0.308 0.000 2.337 131 A HA 0.815 5.133 4.320 -0.003 0.000 0.329 131 A C -1.177 176.581 177.584 0.290 0.000 1.146 131 A CA -0.597 51.523 52.037 0.138 0.000 0.800 131 A CB 1.762 20.850 19.000 0.147 0.000 1.220 131 A HN 0.487 nan 8.150 nan 0.000 0.472 132 V N 3.760 123.798 119.914 0.206 0.000 2.638 132 V HA 0.837 4.955 4.120 -0.003 0.000 0.306 132 V C -1.341 175.056 176.094 0.505 0.000 1.052 132 V CA -0.473 62.064 62.300 0.394 0.000 0.885 132 V CB 1.433 33.420 31.823 0.273 0.000 0.999 132 V HN 1.177 nan 8.190 nan 0.000 0.424 133 Y N 3.462 123.962 120.300 0.334 0.000 2.670 133 Y HA 0.977 5.525 4.550 -0.002 0.000 0.334 133 Y C -0.373 175.711 175.900 0.307 0.000 1.185 133 Y CA -0.601 57.621 58.100 0.204 0.000 1.053 133 Y CB 1.992 40.562 38.460 0.184 0.000 1.298 133 Y HN 0.970 nan 8.280 nan 0.000 0.459 134 G N 0.240 109.051 108.800 0.020 0.000 2.657 134 G HA2 0.570 4.528 3.960 -0.003 0.000 0.303 134 G HA3 0.570 4.528 3.960 -0.003 0.000 0.303 134 G C -2.060 172.853 174.900 0.023 0.000 1.457 134 G CA -0.355 44.798 45.100 0.088 0.000 0.982 134 G HN 1.112 nan 8.290 nan 0.000 0.583 135 A N 1.046 123.888 122.820 0.037 0.000 2.252 135 A HA 0.915 5.233 4.320 -0.003 0.000 0.309 135 A C 0.855 178.506 177.584 0.111 0.000 1.285 135 A CA 0.530 52.623 52.037 0.092 0.000 0.900 135 A CB 0.943 20.092 19.000 0.248 0.000 1.157 135 A HN 1.770 nan 8.150 nan 0.000 0.536 136 G N 0.436 109.286 108.800 0.084 0.000 3.359 136 G HA2 0.346 4.304 3.960 -0.003 0.000 0.187 136 G HA3 0.346 4.304 3.960 -0.003 0.000 0.187 136 G C 0.885 175.810 174.900 0.042 0.000 1.294 136 G CA 0.731 45.870 45.100 0.064 0.000 0.769 136 G HN 0.405 nan 8.290 nan 0.000 0.733 137 T N 0.508 115.085 114.554 0.038 0.000 2.788 137 T HA 0.201 4.549 4.350 -0.003 0.000 0.268 137 T C 1.088 175.808 174.700 0.033 0.000 1.044 137 T CA 1.572 63.689 62.100 0.028 0.000 1.139 137 T CB -0.329 68.555 68.868 0.028 0.000 0.867 137 T HN 0.663 nan 8.240 nan 0.000 0.454 138 G N -0.107 108.715 108.800 0.036 0.000 3.042 138 G HA2 0.597 4.555 3.960 -0.003 0.000 0.278 138 G HA3 0.597 4.555 3.960 -0.003 0.000 0.278 138 G C -1.805 173.060 174.900 -0.059 0.000 1.371 138 G CA -0.750 44.353 45.100 0.005 0.000 1.009 138 G HN 0.209 nan 8.290 nan 0.000 0.523 139 L N 1.326 122.450 121.223 -0.164 0.000 2.262 139 L HA 0.722 5.060 4.340 -0.003 0.000 0.288 139 L C 0.552 177.187 176.870 -0.391 0.000 1.035 139 L CA -0.563 54.118 54.840 -0.265 0.000 0.820 139 L CB 0.724 42.584 42.059 -0.332 0.000 1.204 139 L HN 0.612 nan 8.230 nan 0.000 0.424 140 G N 3.889 112.286 108.800 -0.671 0.000 2.389 140 G HA2 0.576 4.535 3.960 -0.003 0.000 0.317 140 G HA3 0.576 4.535 3.960 -0.003 0.000 0.317 140 G C -1.424 172.885 174.900 -0.985 0.000 1.137 140 G CA -0.319 44.057 45.100 -1.205 0.000 0.870 140 G HN 0.854 nan 8.290 nan 0.000 0.496 141 V N 0.667 120.307 119.914 -0.457 0.000 2.668 141 V HA 0.886 5.004 4.120 -0.003 0.000 0.304 141 V C -0.458 175.666 176.094 0.050 0.000 1.071 141 V CA -0.045 62.198 62.300 -0.096 0.000 0.894 141 V CB 1.233 33.108 31.823 0.088 0.000 1.008 141 V HN 1.558 nan 8.190 nan 0.000 0.425 142 A N 4.514 127.402 122.820 0.112 0.000 2.485 142 A HA 1.010 5.328 4.320 -0.003 0.000 0.292 142 A C -1.328 176.191 177.584 -0.109 0.000 1.147 142 A CA -0.652 51.456 52.037 0.118 0.000 0.750 142 A CB 1.807 20.932 19.000 0.207 0.000 1.331 142 A HN 1.156 nan 8.150 nan 0.000 0.419 143 H N -1.308 117.859 119.070 0.163 0.000 2.797 143 H HA 0.755 5.309 4.556 -0.003 0.000 0.372 143 H C -1.346 174.076 175.328 0.156 0.000 1.168 143 H CA -0.493 55.649 56.048 0.156 0.000 1.163 143 H CB 1.893 31.731 29.762 0.126 0.000 1.778 143 H HN 0.551 nan 8.280 nan 0.000 0.551 144 L N 2.239 123.639 121.223 0.295 0.000 2.436 144 L HA 0.660 4.998 4.340 -0.003 0.000 0.268 144 L C -1.413 175.651 176.870 0.324 0.000 0.974 144 L CA -0.787 54.222 54.840 0.282 0.000 0.826 144 L CB 1.813 44.000 42.059 0.212 0.000 1.291 144 L HN 0.585 nan 8.230 nan 0.000 0.406 145 V N 0.478 120.575 119.914 0.306 0.000 2.789 145 V HA 0.562 4.680 4.120 -0.003 0.000 0.311 145 V C -0.857 175.326 176.094 0.149 0.000 1.073 145 V CA -0.632 61.806 62.300 0.230 0.000 0.921 145 V CB 1.695 33.610 31.823 0.153 0.000 1.009 145 V HN 0.885 nan 8.190 nan 0.000 0.426 146 H N 2.283 121.261 119.070 -0.153 0.000 2.640 146 H HA 0.706 5.260 4.556 -0.003 0.000 0.297 146 H C -1.247 173.923 175.328 -0.263 0.000 1.073 146 H CA -0.551 55.194 56.048 -0.506 0.000 1.305 146 H CB 1.634 30.949 29.762 -0.745 0.000 1.404 146 H HN 0.672 nan 8.280 nan 0.000 0.459 147 V N 7.026 126.857 119.914 -0.138 0.000 2.349 147 V HA 0.106 4.224 4.120 -0.003 0.000 0.284 147 V C 0.192 176.161 176.094 -0.209 0.000 1.014 147 V CA -0.520 61.694 62.300 -0.142 0.000 0.826 147 V CB 0.980 32.773 31.823 -0.049 0.000 1.009 147 V HN 1.078 nan 8.190 nan 0.000 0.431 148 D N 3.394 123.626 120.400 -0.281 0.000 4.486 148 D HA -0.246 4.392 4.640 -0.003 0.000 0.134 148 D C 0.969 177.050 176.300 -0.365 0.000 0.739 148 D CA 1.541 55.389 54.000 -0.252 0.000 1.119 148 D CB -0.306 40.413 40.800 -0.135 0.000 0.594 148 D HN 0.601 nan 8.370 nan 0.000 0.569 149 K N 0.805 121.079 120.400 -0.210 0.000 2.387 149 K HA 0.208 4.526 4.320 -0.003 0.000 0.203 149 K C 0.569 177.144 176.600 -0.042 0.000 1.030 149 K CA -0.075 56.133 56.287 -0.132 0.000 1.099 149 K CB 0.934 33.408 32.500 -0.043 0.000 0.863 149 K HN 0.059 nan 8.250 nan 0.000 0.529 150 R N 0.300 120.756 120.500 -0.073 0.000 2.294 150 R HA 0.163 4.501 4.340 -0.003 0.000 0.319 150 R C -1.329 174.966 176.300 -0.008 0.000 0.984 150 R CA -0.593 55.509 56.100 0.004 0.000 0.861 150 R CB 0.620 30.929 30.300 0.015 0.000 1.104 150 R HN 0.017 nan 8.270 nan 0.000 0.451 151 W N 4.258 125.629 121.300 0.118 0.000 2.388 151 W HA 0.221 4.879 4.660 -0.004 0.000 0.308 151 W C -0.299 176.260 176.519 0.067 0.000 1.263 151 W CA -0.447 56.935 57.345 0.062 0.000 1.286 151 W CB 1.196 30.636 29.460 -0.033 0.000 1.294 151 W HN 0.136 nan 8.180 nan 0.000 0.493 152 V N 4.922 125.009 119.914 0.289 0.000 2.328 152 V HA 0.228 4.346 4.120 -0.003 0.000 0.278 152 V C 0.252 176.485 176.094 0.232 0.000 1.021 152 V CA -0.923 61.504 62.300 0.212 0.000 0.838 152 V CB 0.516 32.423 31.823 0.140 0.000 0.999 152 V HN 0.532 nan 8.190 nan 0.000 0.447 153 S N 6.164 121.993 115.700 0.215 0.000 2.586 153 S HA 0.761 5.229 4.470 -0.003 0.000 0.274 153 S C -0.591 174.117 174.600 0.180 0.000 1.281 153 S CA -0.722 57.595 58.200 0.194 0.000 1.035 153 S CB 1.183 64.482 63.200 0.165 0.000 0.962 153 S HN 0.497 nan 8.310 nan 0.000 0.512 154 L N 2.723 124.062 121.223 0.194 0.000 2.353 154 L HA 0.456 4.794 4.340 -0.003 0.000 0.270 154 L C -2.594 174.393 176.870 0.195 0.000 1.003 154 L CA -2.010 52.937 54.840 0.179 0.000 0.862 154 L CB 1.386 43.552 42.059 0.177 0.000 1.221 154 L HN 0.453 nan 8.230 nan 0.000 0.430 155 P HA 0.536 nan 4.420 nan 0.000 0.276 155 P C -0.096 177.296 177.300 0.152 0.000 1.244 155 P CA -0.234 62.959 63.100 0.155 0.000 0.801 155 P CB 1.666 33.438 31.700 0.120 0.000 1.006 156 G N 0.108 109.000 108.800 0.153 0.000 2.619 156 G HA2 0.414 4.372 3.960 -0.003 0.000 0.305 156 G HA3 0.414 4.372 3.960 -0.003 0.000 0.305 156 G C -1.172 173.810 174.900 0.136 0.000 1.330 156 G CA -0.394 44.791 45.100 0.141 0.000 0.789 156 G HN 0.309 nan 8.290 nan 0.000 0.487 157 E N 0.244 120.532 120.200 0.147 0.000 3.385 157 E HA 0.234 4.582 4.350 -0.003 0.000 0.206 157 E C 1.405 178.110 176.600 0.175 0.000 0.997 157 E CA 0.042 56.562 56.400 0.200 0.000 1.278 157 E CB 0.766 30.619 29.700 0.256 0.000 1.165 157 E HN 0.601 nan 8.360 nan 0.000 0.452 158 G N 0.275 109.152 108.800 0.129 0.000 2.559 158 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.216 158 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.216 158 G C 1.360 176.367 174.900 0.178 0.000 1.126 158 G CA 0.627 45.822 45.100 0.159 0.000 0.778 158 G HN 0.375 nan 8.290 nan 0.000 0.543 159 G N -0.529 108.249 108.800 -0.038 0.000 2.559 159 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.216 159 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.216 159 G C 1.221 175.927 174.900 -0.323 0.000 1.126 159 G CA 0.310 45.264 45.100 -0.243 0.000 0.778 159 G HN 0.564 nan 8.290 nan 0.000 0.543 160 H N -0.257 118.891 119.070 0.130 0.000 2.549 160 H HA 0.171 4.725 4.556 -0.004 0.000 0.279 160 H C 1.374 176.831 175.328 0.215 0.000 1.018 160 H CA -0.058 56.079 56.048 0.148 0.000 1.175 160 H CB -0.129 29.698 29.762 0.108 0.000 1.485 160 H HN 0.276 nan 8.280 nan 0.000 0.543 161 V N -0.087 119.993 119.914 0.276 0.000 3.432 161 V HA 0.012 4.130 4.120 -0.003 0.000 0.304 161 V C 0.468 176.740 176.094 0.297 0.000 1.107 161 V CA -0.871 61.585 62.300 0.259 0.000 1.153 161 V CB 0.752 32.691 31.823 0.194 0.000 1.072 161 V HN 0.020 nan 8.190 nan 0.000 0.485 162 D N 1.497 122.059 120.400 0.270 0.000 2.488 162 D HA 0.079 4.717 4.640 -0.003 0.000 0.238 162 D C -0.240 176.177 176.300 0.195 0.000 1.138 162 D CA 0.268 54.382 54.000 0.189 0.000 0.873 162 D CB 0.252 41.137 40.800 0.142 0.000 1.183 162 D HN 0.654 nan 8.370 nan 0.000 0.458 163 F N 1.533 121.486 119.950 0.005 0.000 2.538 163 F HA 0.294 4.820 4.527 -0.002 0.000 0.371 163 F C -0.150 175.664 175.800 0.023 0.000 1.087 163 F CA -1.476 56.539 58.000 0.026 0.000 1.250 163 F CB 0.405 39.396 39.000 -0.014 0.000 1.110 163 F HN 0.275 nan 8.300 nan 0.000 0.570 164 A N 8.894 131.539 122.820 -0.292 0.000 2.511 164 A HA 0.503 4.821 4.320 -0.003 0.000 0.340 164 A C -2.567 174.581 177.584 -0.726 0.000 1.396 164 A CA -1.527 50.255 52.037 -0.425 0.000 0.887 164 A CB -0.625 18.283 19.000 -0.154 0.000 1.145 164 A HN 0.583 nan 8.150 nan 0.000 0.497 165 P HA 0.146 nan 4.420 nan 0.000 0.271 165 P C -0.141 176.998 177.300 -0.268 0.000 1.216 165 P CA 0.054 62.755 63.100 -0.665 0.000 0.776 165 P CB 1.009 32.400 31.700 -0.515 0.000 0.881 166 N N -0.406 118.219 118.700 -0.125 0.000 2.184 166 N HA 0.046 4.784 4.740 -0.003 0.000 0.206 166 N C -0.316 175.174 175.510 -0.034 0.000 1.151 166 N CA -0.108 52.903 53.050 -0.064 0.000 0.878 166 N CB 0.403 38.875 38.487 -0.026 0.000 1.014 166 N HN 0.440 nan 8.380 nan 0.000 0.512 167 S N -1.852 113.834 115.700 -0.023 0.000 2.595 167 S HA 0.334 4.802 4.470 -0.003 0.000 0.281 167 S C 0.552 175.150 174.600 -0.003 0.000 1.117 167 S CA -0.773 57.426 58.200 -0.001 0.000 0.873 167 S CB 1.963 65.178 63.200 0.026 0.000 1.108 167 S HN 0.029 nan 8.310 nan 0.000 0.477 168 E N 0.620 120.821 120.200 0.001 0.000 2.160 168 E HA -0.209 4.139 4.350 -0.003 0.000 0.195 168 E C 1.743 178.353 176.600 0.016 0.000 0.991 168 E CA 1.622 58.023 56.400 0.003 0.000 0.810 168 E CB -0.019 29.683 29.700 0.003 0.000 0.742 168 E HN 0.807 nan 8.360 nan 0.000 0.466 169 E N 0.548 120.765 120.200 0.028 0.000 2.015 169 E HA -0.228 4.120 4.350 -0.003 0.000 0.191 169 E C 1.787 178.428 176.600 0.070 0.000 0.991 169 E CA 1.183 57.608 56.400 0.043 0.000 0.802 169 E CB 0.005 29.733 29.700 0.047 0.000 0.759 169 E HN 0.242 nan 8.360 nan 0.000 0.447 170 E N 0.076 120.331 120.200 0.092 0.000 2.209 170 E HA -0.208 4.140 4.350 -0.003 0.000 0.196 170 E C 1.900 178.582 176.600 0.136 0.000 0.993 170 E CA 0.828 57.330 56.400 0.170 0.000 0.819 170 E CB -0.100 29.720 29.700 0.200 0.000 0.745 170 E HN 0.390 nan 8.360 nan 0.000 0.477 171 A N 0.866 123.712 122.820 0.042 0.000 1.898 171 A HA -0.158 4.160 4.320 -0.003 0.000 0.216 171 A C 2.121 179.730 177.584 0.041 0.000 1.181 171 A CA 1.002 53.047 52.037 0.013 0.000 0.620 171 A CB -0.465 18.524 19.000 -0.019 0.000 0.819 171 A HN 0.130 nan 8.150 nan 0.000 0.442 172 I N 0.089 120.683 120.570 0.040 0.000 2.208 172 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 172 I C 2.279 178.428 176.117 0.052 0.000 1.097 172 I CA 1.302 62.623 61.300 0.036 0.000 1.363 172 I CB -0.325 37.690 38.000 0.024 0.000 1.051 172 I HN 0.317 nan 8.210 nan 0.000 0.413 173 I N 0.021 120.638 120.570 0.080 0.000 2.163 173 I HA -0.311 3.857 4.170 -0.003 0.000 0.243 173 I C 2.569 178.762 176.117 0.127 0.000 1.085 173 I CA 1.311 62.668 61.300 0.094 0.000 1.347 173 I CB -0.427 37.647 38.000 0.123 0.000 1.044 173 I HN 0.272 nan 8.210 nan 0.000 0.408 174 L N 1.404 122.745 121.223 0.197 0.000 2.012 174 L HA -0.251 4.087 4.340 -0.003 0.000 0.210 174 L C 2.542 179.467 176.870 0.092 0.000 1.073 174 L CA 1.953 56.909 54.840 0.193 0.000 0.748 174 L CB -0.714 41.429 42.059 0.140 0.000 0.891 174 L HN 0.287 nan 8.230 nan 0.000 0.431 175 E N -0.251 119.984 120.200 0.059 0.000 2.058 175 E HA -0.270 4.078 4.350 -0.003 0.000 0.194 175 E C 2.351 178.969 176.600 0.031 0.000 0.997 175 E CA 1.804 58.225 56.400 0.035 0.000 0.801 175 E CB -0.596 29.117 29.700 0.023 0.000 0.746 175 E HN 0.592 nan 8.360 nan 0.000 0.450 176 I N 1.446 122.034 120.570 0.030 0.000 2.151 176 I HA -0.304 3.864 4.170 -0.003 0.000 0.243 176 I C 2.557 178.685 176.117 0.019 0.000 1.080 176 I CA 1.294 62.605 61.300 0.018 0.000 1.339 176 I CB -0.246 37.760 38.000 0.010 0.000 1.039 176 I HN 0.097 nan 8.210 nan 0.000 0.409 177 L N -0.216 121.023 121.223 0.027 0.000 2.109 177 L HA -0.161 4.177 4.340 -0.003 0.000 0.207 177 L C 2.735 179.621 176.870 0.026 0.000 1.086 177 L CA 0.952 55.805 54.840 0.023 0.000 0.760 177 L CB -0.716 41.355 42.059 0.020 0.000 0.910 177 L HN 0.253 nan 8.230 nan 0.000 0.437 178 R N 0.979 121.499 120.500 0.033 0.000 2.096 178 R HA -0.166 4.172 4.340 -0.003 0.000 0.235 178 R C 2.257 178.574 176.300 0.028 0.000 1.127 178 R CA 1.495 57.613 56.100 0.031 0.000 0.968 178 R CB -0.207 30.112 30.300 0.032 0.000 0.861 178 R HN 0.331 nan 8.270 nan 0.000 0.440 179 A N 1.175 124.010 122.820 0.024 0.000 1.978 179 A HA -0.220 4.098 4.320 -0.003 0.000 0.220 179 A C 1.976 179.571 177.584 0.019 0.000 1.170 179 A CA 1.829 53.878 52.037 0.019 0.000 0.636 179 A CB -0.384 18.625 19.000 0.014 0.000 0.810 179 A HN 0.683 nan 8.150 nan 0.000 0.448 180 E N -0.486 119.725 120.200 0.019 0.000 2.132 180 E HA 0.123 4.471 4.350 -0.003 0.000 0.193 180 E C 0.743 177.357 176.600 0.022 0.000 0.951 180 E CA 0.430 56.840 56.400 0.017 0.000 0.843 180 E CB -0.191 29.517 29.700 0.013 0.000 0.807 180 E HN 0.676 nan 8.360 nan 0.000 0.467 181 I N -2.004 118.583 120.570 0.027 0.000 3.205 181 I HA 0.608 4.776 4.170 -0.003 0.000 0.310 181 I C 1.049 177.193 176.117 0.046 0.000 1.089 181 I CA -0.573 60.749 61.300 0.036 0.000 1.023 181 I CB 1.393 39.415 38.000 0.038 0.000 1.269 181 I HN -0.068 nan 8.210 nan 0.000 0.512 182 G N -0.466 108.373 108.800 0.064 0.000 2.722 182 G HA2 0.041 3.999 3.960 -0.003 0.000 0.201 182 G HA3 0.041 3.999 3.960 -0.003 0.000 0.201 182 G C 0.070 175.032 174.900 0.104 0.000 1.926 182 G CA -0.003 45.145 45.100 0.080 0.000 0.872 182 G HN 0.892 nan 8.290 nan 0.000 0.581 183 H N 0.487 119.584 119.070 0.044 0.000 3.125 183 H HA 0.119 4.672 4.556 -0.004 0.000 0.310 183 H C -0.708 174.666 175.328 0.076 0.000 0.980 183 H CA 0.109 56.191 56.048 0.058 0.000 1.422 183 H CB 0.360 30.155 29.762 0.054 0.000 1.432 183 H HN -0.058 nan 8.280 nan 0.000 0.577 184 V N 6.752 126.415 119.914 -0.418 0.000 2.348 184 V HA 0.087 4.206 4.120 -0.003 0.000 0.270 184 V C 0.459 176.335 176.094 -0.363 0.000 1.037 184 V CA -0.390 61.767 62.300 -0.239 0.000 0.872 184 V CB 0.912 32.719 31.823 -0.027 0.000 1.002 184 V HN 0.840 nan 8.190 nan 0.000 0.464 185 S N 4.260 119.875 115.700 -0.141 0.000 2.713 185 S HA 0.684 5.152 4.470 -0.003 0.000 0.283 185 S C 1.357 175.992 174.600 0.059 0.000 1.161 185 S CA -0.036 58.189 58.200 0.042 0.000 0.999 185 S CB 1.855 65.198 63.200 0.237 0.000 1.039 185 S HN 0.901 nan 8.310 nan 0.000 0.548 186 A N 0.472 123.355 122.820 0.105 0.000 1.908 186 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 186 A C 2.063 179.545 177.584 -0.169 0.000 1.181 186 A CA 1.942 53.974 52.037 -0.008 0.000 0.627 186 A CB -1.324 17.660 19.000 -0.027 0.000 0.818 186 A HN 1.022 nan 8.150 nan 0.000 0.445 187 E N -0.652 119.466 120.200 -0.137 0.000 2.160 187 E HA -0.269 4.079 4.350 -0.003 0.000 0.195 187 E C 2.082 178.638 176.600 -0.075 0.000 0.991 187 E CA 1.194 57.513 56.400 -0.136 0.000 0.810 187 E CB -0.080 29.547 29.700 -0.120 0.000 0.742 187 E HN 0.420 nan 8.360 nan 0.000 0.466 188 R N -0.310 120.156 120.500 -0.058 0.000 2.200 188 R HA -0.137 4.201 4.340 -0.003 0.000 0.234 188 R C 2.061 178.288 176.300 -0.122 0.000 1.127 188 R CA 1.505 57.566 56.100 -0.064 0.000 0.989 188 R CB 0.008 30.272 30.300 -0.061 0.000 0.869 188 R HN 0.341 nan 8.270 nan 0.000 0.459 189 V N -4.365 115.426 119.914 -0.204 0.000 3.359 189 V HA 0.296 4.414 4.120 -0.003 0.000 0.245 189 V C 0.659 176.724 176.094 -0.048 0.000 1.247 189 V CA 0.000 62.167 62.300 -0.223 0.000 1.145 189 V CB 0.123 31.598 31.823 -0.580 0.000 0.906 189 V HN -0.058 nan 8.190 nan 0.000 0.464 190 L N 3.559 124.724 121.223 -0.096 0.000 2.417 190 L HA 0.741 5.079 4.340 -0.003 0.000 0.258 190 L C -0.211 176.711 176.870 0.086 0.000 1.088 190 L CA 0.285 55.122 54.840 -0.005 0.000 0.975 190 L CB 0.355 42.253 42.059 -0.268 0.000 1.341 190 L HN 0.630 nan 8.230 nan 0.000 0.431 191 S N -1.091 114.744 115.700 0.225 0.000 2.656 191 S HA 0.371 4.839 4.470 -0.003 0.000 0.265 191 S C 0.648 175.286 174.600 0.065 0.000 1.110 191 S CA -0.336 57.938 58.200 0.124 0.000 0.821 191 S CB 0.871 64.090 63.200 0.032 0.000 1.099 191 S HN 0.345 nan 8.310 nan 0.000 0.471 192 G N 1.270 110.076 108.800 0.010 0.000 2.672 192 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.218 192 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.218 192 G C -1.031 173.842 174.900 -0.044 0.000 1.238 192 G CA 1.819 46.893 45.100 -0.043 0.000 0.791 192 G HN 0.632 nan 8.290 nan 0.000 0.606 193 P HA -0.053 nan 4.420 nan 0.000 0.217 193 P C 1.965 179.260 177.300 -0.008 0.000 1.148 193 P CA 1.778 64.871 63.100 -0.012 0.000 0.828 193 P CB -0.433 31.269 31.700 0.003 0.000 0.783 194 G N -0.626 108.175 108.800 0.000 0.000 2.430 194 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.216 194 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.216 194 G C 1.476 176.386 174.900 0.016 0.000 1.146 194 G CA 0.033 45.134 45.100 0.002 0.000 0.793 194 G HN 0.232 nan 8.290 nan 0.000 0.537 195 L N 0.657 121.876 121.223 -0.008 0.000 2.012 195 L HA -0.116 4.222 4.340 -0.003 0.000 0.210 195 L C 2.949 179.797 176.870 -0.038 0.000 1.073 195 L CA 1.209 56.001 54.840 -0.080 0.000 0.748 195 L CB -0.240 41.636 42.059 -0.305 0.000 0.891 195 L HN 0.143 nan 8.230 nan 0.000 0.431 196 V N 0.272 120.166 119.914 -0.034 0.000 2.343 196 V HA -0.328 3.790 4.120 -0.003 0.000 0.247 196 V C 2.033 178.174 176.094 0.078 0.000 1.051 196 V CA 2.356 64.672 62.300 0.028 0.000 1.036 196 V CB -0.956 30.867 31.823 0.000 0.000 0.654 196 V HN 0.563 nan 8.190 nan 0.000 0.451 197 N N 0.179 118.897 118.700 0.030 0.000 2.069 197 N HA -0.181 4.557 4.740 -0.003 0.000 0.191 197 N C 1.868 177.386 175.510 0.014 0.000 1.031 197 N CA 1.353 54.412 53.050 0.015 0.000 0.852 197 N CB -0.279 38.199 38.487 -0.015 0.000 1.018 197 N HN 0.363 nan 8.380 nan 0.000 0.423 198 L N -0.113 121.122 121.223 0.019 0.000 2.012 198 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 198 L C 2.396 179.295 176.870 0.048 0.000 1.073 198 L CA 1.337 56.192 54.840 0.025 0.000 0.748 198 L CB -0.586 41.501 42.059 0.047 0.000 0.891 198 L HN 0.313 nan 8.230 nan 0.000 0.431 199 Y N 0.952 121.229 120.300 -0.039 0.000 2.097 199 Y HA -0.280 4.268 4.550 -0.003 0.000 0.282 199 Y C 2.770 178.654 175.900 -0.026 0.000 1.152 199 Y CA 1.553 59.630 58.100 -0.039 0.000 1.136 199 Y CB -0.289 38.134 38.460 -0.061 0.000 0.975 199 Y HN -0.041 nan 8.280 nan 0.000 0.498 200 R N 0.112 120.526 120.500 -0.143 0.000 2.139 200 R HA -0.185 4.153 4.340 -0.003 0.000 0.243 200 R C 2.418 178.596 176.300 -0.204 0.000 1.145 200 R CA 1.245 57.208 56.100 -0.228 0.000 0.976 200 R CB -0.609 29.673 30.300 -0.030 0.000 0.866 200 R HN 0.519 nan 8.270 nan 0.000 0.449 201 A N 0.746 123.495 122.820 -0.119 0.000 1.930 201 A HA -0.030 4.288 4.320 -0.003 0.000 0.215 201 A C 2.080 179.613 177.584 -0.085 0.000 1.176 201 A CA 0.690 52.681 52.037 -0.075 0.000 0.632 201 A CB -0.185 18.799 19.000 -0.027 0.000 0.819 201 A HN 0.125 nan 8.150 nan 0.000 0.445 202 I N -0.385 120.121 120.570 -0.105 0.000 2.179 202 I HA -0.209 3.959 4.170 -0.003 0.000 0.242 202 I C 2.351 178.388 176.117 -0.134 0.000 1.088 202 I CA 1.133 62.380 61.300 -0.088 0.000 1.357 202 I CB -0.279 37.684 38.000 -0.060 0.000 1.051 202 I HN 0.142 nan 8.210 nan 0.000 0.409 203 V N 0.614 120.373 119.914 -0.257 0.000 2.295 203 V HA -0.301 3.817 4.120 -0.003 0.000 0.246 203 V C 2.456 178.457 176.094 -0.155 0.000 1.049 203 V CA 1.821 63.969 62.300 -0.254 0.000 1.024 203 V CB -0.688 30.857 31.823 -0.464 0.000 0.648 203 V HN 0.357 nan 8.190 nan 0.000 0.447 204 K N -0.101 120.211 120.400 -0.147 0.000 2.147 204 K HA -0.129 4.189 4.320 -0.003 0.000 0.205 204 K C 2.207 178.773 176.600 -0.056 0.000 1.049 204 K CA 1.339 57.574 56.287 -0.085 0.000 0.936 204 K CB -0.336 32.122 32.500 -0.071 0.000 0.722 204 K HN 0.483 nan 8.250 nan 0.000 0.446 205 A N 0.913 123.701 122.820 -0.053 0.000 2.070 205 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 205 A C 1.410 178.978 177.584 -0.027 0.000 1.159 205 A CA 1.745 53.764 52.037 -0.030 0.000 0.656 205 A CB -0.141 18.848 19.000 -0.019 0.000 0.800 205 A HN 0.244 nan 8.150 nan 0.000 0.453 206 D N -0.934 119.443 120.400 -0.039 0.000 2.368 206 D HA 0.085 4.723 4.640 -0.003 0.000 0.218 206 D C 0.098 176.381 176.300 -0.029 0.000 1.112 206 D CA 0.028 54.010 54.000 -0.030 0.000 0.834 206 D CB -0.225 40.553 40.800 -0.036 0.000 0.953 206 D HN 0.309 nan 8.370 nan 0.000 0.505 207 N N 0.530 119.211 118.700 -0.031 0.000 2.741 207 N HA -0.206 4.532 4.740 -0.003 0.000 0.251 207 N C -0.217 175.277 175.510 -0.028 0.000 1.112 207 N CA 0.719 53.753 53.050 -0.026 0.000 0.750 207 N CB -0.772 37.706 38.487 -0.016 0.000 1.119 207 N HN 0.446 nan 8.380 nan 0.000 0.561 208 R N 0.132 120.608 120.500 -0.041 0.000 2.705 208 R HA 0.656 4.994 4.340 -0.003 0.000 0.246 208 R C 0.437 176.707 176.300 -0.049 0.000 1.142 208 R CA -0.738 55.339 56.100 -0.040 0.000 1.114 208 R CB 0.825 31.100 30.300 -0.042 0.000 1.256 208 R HN -0.007 nan 8.270 nan 0.000 0.536 209 L N 2.348 123.549 121.223 -0.036 0.000 2.294 209 L HA 0.410 4.748 4.340 -0.003 0.000 0.283 209 L C -2.184 174.671 176.870 -0.025 0.000 1.015 209 L CA -2.317 52.506 54.840 -0.029 0.000 0.831 209 L CB 1.250 43.305 42.059 -0.008 0.000 1.217 209 L HN 0.248 nan 8.230 nan 0.000 0.420 210 P HA 0.069 nan 4.420 nan 0.000 0.268 210 P C -0.524 176.850 177.300 0.123 0.000 1.205 210 P CA -0.212 62.876 63.100 -0.019 0.000 0.771 210 P CB 0.512 32.176 31.700 -0.060 0.000 0.858 211 E N 1.224 121.572 120.200 0.248 0.000 2.345 211 E HA 0.159 4.507 4.350 -0.003 0.000 0.259 211 E C -0.059 176.623 176.600 0.138 0.000 1.117 211 E CA -0.827 55.662 56.400 0.148 0.000 0.913 211 E CB 0.254 30.013 29.700 0.099 0.000 1.057 211 E HN 0.209 nan 8.360 nan 0.000 0.432 212 N N 2.043 120.776 118.700 0.056 0.000 2.739 212 N HA 0.089 4.827 4.740 -0.003 0.000 0.266 212 N C -1.244 174.254 175.510 -0.020 0.000 1.168 212 N CA 0.007 53.075 53.050 0.030 0.000 1.055 212 N CB -0.340 38.155 38.487 0.014 0.000 1.393 212 N HN 0.408 nan 8.380 nan 0.000 0.514 213 L N 1.984 123.173 121.223 -0.057 0.000 2.334 213 L HA 0.404 4.742 4.340 -0.003 0.000 0.277 213 L C 0.850 177.642 176.870 -0.130 0.000 1.075 213 L CA -0.779 53.962 54.840 -0.165 0.000 0.804 213 L CB 1.162 42.979 42.059 -0.404 0.000 1.174 213 L HN 0.200 nan 8.230 nan 0.000 0.438 214 K N 2.417 122.739 120.400 -0.130 0.000 2.090 214 K HA 0.298 4.616 4.320 -0.003 0.000 0.249 214 K C -1.695 174.819 176.600 -0.143 0.000 0.995 214 K CA -1.559 54.663 56.287 -0.108 0.000 0.914 214 K CB 0.970 33.418 32.500 -0.086 0.000 1.057 214 K HN 0.201 nan 8.250 nan 0.000 0.462 215 P HA -0.232 nan 4.420 nan 0.000 0.216 215 P C 0.392 177.587 177.300 -0.174 0.000 1.153 215 P CA 1.481 64.485 63.100 -0.159 0.000 0.858 215 P CB 0.223 31.847 31.700 -0.126 0.000 0.789 216 K N -0.515 119.806 120.400 -0.131 0.000 2.209 216 K HA -0.106 4.212 4.320 -0.003 0.000 0.204 216 K C 1.445 177.958 176.600 -0.145 0.000 1.048 216 K CA 1.145 57.361 56.287 -0.119 0.000 0.940 216 K CB -1.102 31.348 32.500 -0.083 0.000 0.729 216 K HN 0.286 nan 8.250 nan 0.000 0.451 217 D N 1.252 121.554 120.400 -0.164 0.000 2.097 217 D HA -0.056 4.582 4.640 -0.003 0.000 0.197 217 D C 2.176 178.330 176.300 -0.244 0.000 0.984 217 D CA 0.837 54.724 54.000 -0.187 0.000 0.826 217 D CB -0.199 40.483 40.800 -0.196 0.000 0.973 217 D HN 0.176 nan 8.370 nan 0.000 0.460 218 I N 1.107 121.496 120.570 -0.301 0.000 2.179 218 I HA -0.243 3.925 4.170 -0.003 0.000 0.242 218 I C 2.487 178.397 176.117 -0.345 0.000 1.088 218 I CA 1.086 62.178 61.300 -0.346 0.000 1.357 218 I CB -0.470 37.317 38.000 -0.354 0.000 1.051 218 I HN -0.054 nan 8.210 nan 0.000 0.409 219 T N 0.456 114.797 114.554 -0.354 0.000 2.684 219 T HA -0.241 4.107 4.350 -0.003 0.000 0.267 219 T C 1.799 176.344 174.700 -0.258 0.000 1.036 219 T CA 1.874 63.744 62.100 -0.384 0.000 1.148 219 T CB -0.354 68.349 68.868 -0.276 0.000 0.863 219 T HN 0.592 nan 8.240 nan 0.000 0.436 220 E N 1.474 121.566 120.200 -0.181 0.000 2.033 220 E HA -0.266 4.082 4.350 -0.003 0.000 0.199 220 E C 2.256 178.780 176.600 -0.126 0.000 1.011 220 E CA 1.384 57.709 56.400 -0.124 0.000 0.815 220 E CB -0.270 29.369 29.700 -0.101 0.000 0.755 220 E HN 0.403 nan 8.360 nan 0.000 0.451 221 R N 0.528 120.938 120.500 -0.150 0.000 2.092 221 R HA -0.013 4.325 4.340 -0.003 0.000 0.231 221 R C 2.594 178.821 176.300 -0.123 0.000 1.119 221 R CA 1.266 57.293 56.100 -0.122 0.000 0.970 221 R CB -0.451 29.772 30.300 -0.128 0.000 0.864 221 R HN 0.352 nan 8.270 nan 0.000 0.440 222 A N 1.277 123.975 122.820 -0.204 0.000 1.883 222 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 222 A C 2.119 179.608 177.584 -0.158 0.000 1.186 222 A CA 1.302 53.192 52.037 -0.246 0.000 0.624 222 A CB -0.581 18.106 19.000 -0.522 0.000 0.822 222 A HN 0.183 nan 8.150 nan 0.000 0.444 223 L N -1.324 119.805 121.223 -0.157 0.000 2.156 223 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 223 L C 2.909 179.798 176.870 0.033 0.000 1.095 223 L CA 1.064 55.900 54.840 -0.007 0.000 0.770 223 L CB -0.618 41.442 42.059 0.001 0.000 0.914 223 L HN 0.464 nan 8.230 nan 0.000 0.439 224 A N -1.691 121.124 122.820 -0.008 0.000 2.072 224 A HA -0.139 4.180 4.320 -0.003 0.000 0.216 224 A C 1.088 178.681 177.584 0.016 0.000 1.156 224 A CA 0.771 52.810 52.037 0.004 0.000 0.701 224 A CB -0.006 18.984 19.000 -0.017 0.000 0.816 224 A HN 0.496 nan 8.150 nan 0.000 0.458 225 D N -1.661 118.749 120.400 0.017 0.000 3.070 225 D HA -0.144 4.494 4.640 -0.003 0.000 0.210 225 D C 1.150 177.459 176.300 0.016 0.000 1.103 225 D CA 1.090 55.109 54.000 0.031 0.000 0.980 225 D CB -1.433 39.395 40.800 0.048 0.000 1.100 225 D HN 0.564 nan 8.370 nan 0.000 0.423 226 S N -1.023 114.675 115.700 -0.002 0.000 2.481 226 S HA 0.038 4.506 4.470 -0.003 0.000 0.231 226 S C 1.120 175.719 174.600 -0.002 0.000 0.996 226 S CA 0.402 58.599 58.200 -0.005 0.000 0.942 226 S CB 0.678 63.867 63.200 -0.019 0.000 0.768 226 S HN 0.526 nan 8.310 nan 0.000 0.520 227 C N 2.998 122.297 119.300 -0.002 0.000 2.522 227 C HA 0.531 4.989 4.460 -0.003 0.000 0.344 227 C C 1.647 176.657 174.990 0.033 0.000 1.104 227 C CA -0.214 58.813 59.018 0.015 0.000 1.317 227 C CB 0.222 27.959 27.740 -0.005 0.000 1.896 227 C HN 0.586 nan 8.230 nan 0.000 0.443 228 T N 0.234 114.816 114.554 0.047 0.000 2.962 228 T HA -0.095 4.253 4.350 -0.003 0.000 0.270 228 T C 1.028 175.770 174.700 0.071 0.000 1.088 228 T CA 1.788 63.922 62.100 0.056 0.000 1.127 228 T CB -0.140 68.757 68.868 0.048 0.000 0.883 228 T HN 0.735 nan 8.240 nan 0.000 0.493 229 D N 0.853 121.312 120.400 0.098 0.000 2.091 229 D HA 0.001 4.639 4.640 -0.003 0.000 0.199 229 D C 2.382 178.793 176.300 0.184 0.000 0.980 229 D CA 0.877 54.961 54.000 0.139 0.000 0.831 229 D CB -0.741 40.179 40.800 0.199 0.000 0.987 229 D HN 0.423 nan 8.370 nan 0.000 0.460 230 C N 0.835 120.229 119.300 0.157 0.000 2.401 230 C HA -0.132 4.326 4.460 -0.003 0.000 0.276 230 C C 2.677 177.633 174.990 -0.056 0.000 1.233 230 C CA 0.617 59.638 59.018 0.004 0.000 1.753 230 C CB -0.822 26.845 27.740 -0.122 0.000 2.029 230 C HN 0.338 nan 8.230 nan 0.000 0.478 231 R N 0.476 120.970 120.500 -0.009 0.000 2.090 231 R HA -0.091 4.247 4.340 -0.003 0.000 0.228 231 R C 2.391 178.756 176.300 0.108 0.000 1.110 231 R CA 1.291 57.404 56.100 0.022 0.000 0.973 231 R CB -0.278 30.079 30.300 0.096 0.000 0.869 231 R HN 0.405 nan 8.270 nan 0.000 0.440 232 R N 0.536 121.096 120.500 0.099 0.000 2.073 232 R HA -0.070 4.268 4.340 -0.003 0.000 0.234 232 R C 2.052 178.416 176.300 0.106 0.000 1.134 232 R CA 1.861 58.026 56.100 0.109 0.000 0.952 232 R CB -0.565 29.785 30.300 0.083 0.000 0.850 232 R HN 0.312 nan 8.270 nan 0.000 0.433 233 A N 0.854 123.724 122.820 0.082 0.000 1.873 233 A HA -0.201 4.117 4.320 -0.003 0.000 0.218 233 A C 2.261 179.880 177.584 0.058 0.000 1.193 233 A CA 1.690 53.770 52.037 0.072 0.000 0.629 233 A CB -0.952 18.093 19.000 0.074 0.000 0.826 233 A HN 0.407 nan 8.150 nan 0.000 0.447 234 L N -0.395 120.786 121.223 -0.069 0.000 2.127 234 L HA -0.171 4.167 4.340 -0.003 0.000 0.211 234 L C 2.719 179.740 176.870 0.251 0.000 1.089 234 L CA 1.910 56.653 54.840 -0.162 0.000 0.757 234 L CB -0.429 41.205 42.059 -0.708 0.000 0.899 234 L HN 0.418 nan 8.230 nan 0.000 0.434 235 S N -0.370 115.526 115.700 0.328 0.000 2.371 235 S HA -0.091 4.377 4.470 -0.003 0.000 0.224 235 S C 1.893 176.659 174.600 0.276 0.000 1.029 235 S CA 0.689 59.120 58.200 0.384 0.000 0.978 235 S CB 0.005 63.372 63.200 0.279 0.000 0.833 235 S HN 0.321 nan 8.310 nan 0.000 0.466 236 L N 0.053 121.411 121.223 0.226 0.000 2.056 236 L HA -0.091 4.247 4.340 -0.003 0.000 0.207 236 L C 2.202 179.207 176.870 0.225 0.000 1.078 236 L CA 1.426 56.382 54.840 0.193 0.000 0.749 236 L CB -0.480 41.672 42.059 0.155 0.000 0.901 236 L HN 0.353 nan 8.230 nan 0.000 0.433 237 F N 0.233 120.251 119.950 0.113 0.000 2.126 237 F HA -0.312 4.214 4.527 -0.003 0.000 0.299 237 F C 2.572 178.520 175.800 0.247 0.000 1.096 237 F CA 1.827 59.903 58.000 0.127 0.000 1.255 237 F CB -0.440 38.598 39.000 0.064 0.000 0.997 237 F HN 0.076 nan 8.300 nan 0.000 0.479 238 C N -0.342 119.221 119.300 0.438 0.000 2.429 238 C HA -0.130 4.328 4.460 -0.003 0.000 0.277 238 C C 2.826 177.981 174.990 0.276 0.000 1.262 238 C CA 1.013 60.285 59.018 0.423 0.000 1.733 238 C CB -1.122 26.884 27.740 0.445 0.000 2.010 238 C HN 0.449 nan 8.230 nan 0.000 0.483 239 V N 1.068 121.098 119.914 0.193 0.000 2.255 239 V HA -0.170 3.948 4.120 -0.003 0.000 0.247 239 V C 1.408 177.570 176.094 0.113 0.000 1.051 239 V CA 1.409 63.783 62.300 0.124 0.000 1.018 239 V CB -0.519 31.372 31.823 0.113 0.000 0.641 239 V HN 0.479 nan 8.190 nan 0.000 0.445 243 R N -0.322 120.195 120.500 0.030 0.000 2.091 243 R HA 0.017 4.355 4.340 -0.003 0.000 0.238 243 R C 2.219 178.524 176.300 0.008 0.000 1.136 243 R CA 1.665 57.764 56.100 -0.001 0.000 0.959 243 R CB -0.440 29.887 30.300 0.045 0.000 0.856 243 R HN 0.365 nan 8.270 nan 0.000 0.437 244 F N 0.781 120.715 119.950 -0.026 0.000 2.102 244 F HA -0.078 4.447 4.527 -0.002 0.000 0.298 244 F C 2.283 177.943 175.800 -0.234 0.000 1.105 244 F CA 1.802 59.750 58.000 -0.088 0.000 1.239 244 F CB -0.584 38.395 39.000 -0.036 0.000 0.991 244 F HN 0.003 nan 8.300 nan 0.000 0.474 245 G N -0.599 108.180 108.800 -0.035 0.000 2.422 245 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.218 245 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.218 245 G C 1.904 176.795 174.900 -0.015 0.000 1.146 245 G CA 0.633 45.668 45.100 -0.108 0.000 0.769 245 G HN 0.603 nan 8.290 nan 0.000 0.547 246 G N 0.870 109.499 108.800 -0.286 0.000 2.432 246 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.219 246 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.219 246 G C 1.725 176.349 174.900 -0.460 0.000 1.135 246 G CA 0.952 45.516 45.100 -0.894 0.000 0.767 246 G HN 0.378 nan 8.290 nan 0.000 0.550 247 N N 0.422 118.903 118.700 -0.366 0.000 2.244 247 N HA -0.005 4.733 4.740 -0.003 0.000 0.183 247 N C 2.240 177.569 175.510 -0.301 0.000 1.016 247 N CA 0.546 53.397 53.050 -0.333 0.000 0.866 247 N CB -0.223 38.041 38.487 -0.371 0.000 0.980 247 N HN 0.310 nan 8.380 nan 0.000 0.430 248 L N 0.454 121.485 121.223 -0.320 0.000 2.072 248 L HA -0.029 4.309 4.340 -0.003 0.000 0.205 248 L C 2.426 179.278 176.870 -0.030 0.000 1.079 248 L CA 0.855 55.599 54.840 -0.161 0.000 0.752 248 L CB -0.490 41.466 42.059 -0.172 0.000 0.906 248 L HN 0.080 nan 8.230 nan 0.000 0.436 249 A N 0.488 123.284 122.820 -0.040 0.000 1.883 249 A HA -0.197 4.122 4.320 -0.003 0.000 0.217 249 A C 2.252 179.825 177.584 -0.018 0.000 1.186 249 A CA 1.589 53.628 52.037 0.003 0.000 0.624 249 A CB -0.789 18.241 19.000 0.050 0.000 0.822 249 A HN 0.341 nan 8.150 nan 0.000 0.444 250 L N -0.641 120.551 121.223 -0.051 0.000 2.046 250 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 250 L C 2.527 179.333 176.870 -0.106 0.000 1.077 250 L CA 1.754 56.557 54.840 -0.060 0.000 0.747 250 L CB -0.543 41.387 42.059 -0.214 0.000 0.896 250 L HN 0.574 nan 8.230 nan 0.000 0.432 251 N N -0.021 118.604 118.700 -0.124 0.000 2.216 251 N HA -0.166 4.572 4.740 -0.003 0.000 0.183 251 N C 1.318 176.769 175.510 -0.098 0.000 1.017 251 N CA 1.028 53.999 53.050 -0.131 0.000 0.861 251 N CB 0.121 38.519 38.487 -0.148 0.000 0.986 251 N HN 0.108 nan 8.380 nan 0.000 0.428 252 L N -0.309 120.871 121.223 -0.071 0.000 2.728 252 L HA 0.445 4.783 4.340 -0.003 0.000 0.238 252 L C 0.485 177.350 176.870 -0.008 0.000 1.143 252 L CA 0.322 55.129 54.840 -0.055 0.000 0.937 252 L CB -0.051 41.940 42.059 -0.114 0.000 1.225 252 L HN 0.256 nan 8.230 nan 0.000 0.507 253 G N 0.163 108.947 108.800 -0.026 0.000 2.333 253 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.296 253 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.296 253 G C 0.590 175.236 174.900 -0.424 0.000 1.059 253 G CA 0.610 45.612 45.100 -0.164 0.000 1.050 253 G HN 0.241 nan 8.290 nan 0.000 0.508 254 T N 0.659 114.988 114.554 -0.376 0.000 3.607 254 T HA 0.336 4.684 4.350 -0.003 0.000 0.225 254 T C 1.679 176.304 174.700 -0.125 0.000 0.904 254 T CA -0.060 61.970 62.100 -0.116 0.000 0.962 254 T CB -0.540 68.367 68.868 0.063 0.000 1.221 254 T HN 0.397 nan 8.240 nan 0.000 0.641 255 F N -0.079 119.950 119.950 0.131 0.000 2.546 255 F HA 0.117 4.642 4.527 -0.004 0.000 0.298 255 F C 2.463 178.358 175.800 0.159 0.000 1.120 255 F CA -0.054 58.005 58.000 0.099 0.000 1.456 255 F CB -0.079 38.940 39.000 0.032 0.000 1.088 255 F HN 0.418 nan 8.300 nan 0.000 0.572 256 G N -0.004 108.995 108.800 0.332 0.000 2.679 256 G HA2 0.336 4.294 3.960 -0.003 0.000 0.212 256 G HA3 0.336 4.294 3.960 -0.003 0.000 0.212 256 G C 0.700 175.848 174.900 0.414 0.000 1.137 256 G CA 0.559 45.870 45.100 0.352 0.000 0.787 256 G HN 0.626 nan 8.290 nan 0.000 0.534 257 G N -2.086 106.932 108.800 0.363 0.000 2.484 257 G HA2 0.191 4.149 3.960 -0.003 0.000 0.685 257 G HA3 0.191 4.149 3.960 -0.003 0.000 0.685 257 G C -1.140 173.982 174.900 0.370 0.000 1.294 257 G CA -0.514 44.794 45.100 0.347 0.000 0.879 257 G HN 0.699 nan 8.290 nan 0.000 0.646 258 V N 1.020 121.051 119.914 0.196 0.000 2.417 258 V HA 0.726 4.845 4.120 -0.003 0.000 0.291 258 V C -0.430 175.741 176.094 0.129 0.000 1.024 258 V CA -0.572 61.906 62.300 0.295 0.000 0.861 258 V CB 1.214 33.245 31.823 0.348 0.000 0.985 258 V HN 0.602 nan 8.190 nan 0.000 0.436 259 F N 4.576 124.712 119.950 0.310 0.000 2.458 259 F HA 0.614 5.139 4.527 -0.004 0.000 0.336 259 F C 0.187 176.078 175.800 0.152 0.000 1.114 259 F CA -0.720 57.422 58.000 0.237 0.000 0.987 259 F CB 1.575 40.676 39.000 0.168 0.000 1.130 259 F HN 0.253 nan 8.300 nan 0.000 0.458 260 I N 3.345 123.984 120.570 0.116 0.000 2.321 260 I HA 0.442 4.610 4.170 -0.003 0.000 0.291 260 I C -0.031 176.069 176.117 -0.029 0.000 0.998 260 I CA -0.769 60.449 61.300 -0.137 0.000 1.227 260 I CB 1.310 39.095 38.000 -0.358 0.000 1.368 260 I HN 0.672 nan 8.210 nan 0.000 0.466 261 A N 5.274 128.108 122.820 0.024 0.000 2.350 261 A HA 0.501 4.819 4.320 -0.003 0.000 0.293 261 A C 1.389 178.941 177.584 -0.054 0.000 1.231 261 A CA 0.143 52.166 52.037 -0.023 0.000 0.883 261 A CB 0.265 19.179 19.000 -0.144 0.000 1.133 261 A HN 1.003 nan 8.150 nan 0.000 0.533 262 G N 3.197 111.940 108.800 -0.095 0.000 2.864 262 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.250 262 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.250 262 G C 1.654 176.473 174.900 -0.135 0.000 1.154 262 G CA 1.920 46.937 45.100 -0.137 0.000 0.755 262 G HN 2.381 nan 8.290 nan 0.000 0.697 263 G N 0.500 109.256 108.800 -0.074 0.000 2.660 263 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.321 263 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.321 263 G C 1.406 176.260 174.900 -0.077 0.000 1.246 263 G CA 2.198 47.275 45.100 -0.039 0.000 1.000 263 G HN 1.658 nan 8.290 nan 0.000 0.550 264 I N -0.775 119.766 120.570 -0.048 0.000 2.761 264 I HA 0.086 4.254 4.170 -0.003 0.000 0.261 264 I C 2.473 178.451 176.117 -0.231 0.000 1.198 264 I CA 1.504 62.780 61.300 -0.040 0.000 1.482 264 I CB -0.579 37.448 38.000 0.045 0.000 1.100 264 I HN 0.291 nan 8.210 nan 0.000 0.445 265 V N 2.349 121.994 119.914 -0.448 0.000 2.287 265 V HA -0.148 3.970 4.120 -0.003 0.000 0.248 265 V C 0.108 175.644 176.094 -0.929 0.000 1.053 265 V CA 2.364 64.043 62.300 -1.035 0.000 1.027 265 V CB -2.089 29.174 31.823 -0.935 0.000 0.646 265 V HN 0.387 nan 8.190 nan 0.000 0.447 266 P HA -0.144 nan 4.420 nan 0.000 0.218 266 P C 1.673 178.847 177.300 -0.210 0.000 1.148 266 P CA 1.235 64.161 63.100 -0.290 0.000 0.822 266 P CB -0.138 31.457 31.700 -0.175 0.000 0.784 267 R N -0.985 119.408 120.500 -0.177 0.000 2.185 267 R HA -0.146 4.193 4.340 -0.003 0.000 0.247 267 R C 0.653 177.015 176.300 0.102 0.000 1.159 267 R CA 1.352 57.441 56.100 -0.017 0.000 0.988 267 R CB -0.624 29.712 30.300 0.061 0.000 0.871 267 R HN 0.363 nan 8.270 nan 0.000 0.458 268 F N -3.476 116.460 119.950 -0.023 0.000 2.619 268 F HA 0.294 4.818 4.527 -0.004 0.000 0.382 268 F C 0.616 176.512 175.800 0.160 0.000 1.466 268 F CA -0.661 57.367 58.000 0.047 0.000 1.137 268 F CB -0.319 38.671 39.000 -0.016 0.000 1.205 268 F HN -0.230 nan 8.300 nan 0.000 0.525 269 L N 0.055 121.297 121.223 0.032 0.000 2.013 269 L HA -0.185 4.153 4.340 -0.003 0.000 0.212 269 L C 2.391 179.425 176.870 0.274 0.000 1.073 269 L CA 1.953 56.847 54.840 0.089 0.000 0.753 269 L CB 0.007 42.102 42.059 0.060 0.000 0.890 269 L HN 0.419 nan 8.230 nan 0.000 0.432 270 E N -0.722 119.631 120.200 0.256 0.000 2.216 270 E HA -0.201 4.147 4.350 -0.003 0.000 0.192 270 E C 1.755 178.526 176.600 0.285 0.000 0.988 270 E CA 0.776 57.319 56.400 0.238 0.000 0.834 270 E CB -0.248 29.553 29.700 0.169 0.000 0.772 270 E HN 0.426 nan 8.360 nan 0.000 0.479 271 F N -0.459 119.636 119.950 0.242 0.000 2.102 271 F HA -0.157 4.368 4.527 -0.003 0.000 0.298 271 F C 1.925 177.905 175.800 0.300 0.000 1.105 271 F CA 1.322 59.475 58.000 0.256 0.000 1.239 271 F CB -0.315 38.861 39.000 0.293 0.000 0.991 271 F HN 0.124 nan 8.300 nan 0.000 0.474 272 F N 1.401 121.638 119.950 0.479 0.000 2.046 272 F HA -0.217 4.308 4.527 -0.003 0.000 0.297 272 F C 2.368 178.213 175.800 0.074 0.000 1.123 272 F CA 2.198 60.347 58.000 0.249 0.000 1.199 272 F CB -0.728 38.269 39.000 -0.005 0.000 0.972 272 F HN -0.188 nan 8.300 nan 0.000 0.474 273 K N -0.047 120.534 120.400 0.302 0.000 2.127 273 K HA -0.252 4.066 4.320 -0.003 0.000 0.212 273 K C 1.888 178.544 176.600 0.094 0.000 1.050 273 K CA 1.683 58.164 56.287 0.323 0.000 0.929 273 K CB -0.579 32.130 32.500 0.348 0.000 0.715 273 K HN 0.405 nan 8.250 nan 0.000 0.457 274 A N 0.796 123.615 122.820 -0.002 0.000 2.275 274 A HA 0.059 4.377 4.320 -0.003 0.000 0.212 274 A C 0.819 178.304 177.584 -0.164 0.000 1.201 274 A CA 0.064 52.051 52.037 -0.083 0.000 0.843 274 A CB -0.165 18.767 19.000 -0.115 0.000 0.873 274 A HN 0.332 nan 8.150 nan 0.000 0.492 275 S N -1.348 114.232 115.700 -0.200 0.000 2.661 275 S HA 0.442 4.910 4.470 -0.003 0.000 0.265 275 S C 1.181 175.728 174.600 -0.087 0.000 1.225 275 S CA 0.085 58.173 58.200 -0.188 0.000 0.986 275 S CB 0.892 64.010 63.200 -0.138 0.000 1.008 275 S HN 0.526 nan 8.310 nan 0.000 0.565 276 G N -0.600 108.179 108.800 -0.034 0.000 3.061 276 G HA2 0.062 4.020 3.960 -0.003 0.000 0.208 276 G HA3 0.062 4.020 3.960 -0.003 0.000 0.208 276 G C 0.626 175.527 174.900 0.002 0.000 1.175 276 G CA -0.128 44.969 45.100 -0.005 0.000 0.812 276 G HN 0.679 nan 8.290 nan 0.000 0.523 277 F N 1.780 121.620 119.950 -0.184 0.000 2.043 277 F HA -0.225 4.300 4.527 -0.002 0.000 0.297 277 F C 2.624 178.401 175.800 -0.037 0.000 1.118 277 F CA 2.018 59.898 58.000 -0.199 0.000 1.202 277 F CB 0.020 38.641 39.000 -0.630 0.000 0.965 277 F HN 0.191 nan 8.300 nan 0.000 0.482 278 R N 0.941 121.400 120.500 -0.069 0.000 2.091 278 R HA -0.086 4.252 4.340 -0.003 0.000 0.238 278 R C 2.184 178.474 176.300 -0.017 0.000 1.136 278 R CA 1.735 57.798 56.100 -0.061 0.000 0.959 278 R CB -1.312 29.064 30.300 0.126 0.000 0.856 278 R HN 0.436 nan 8.270 nan 0.000 0.437 279 A N -0.325 122.491 122.820 -0.006 0.000 1.968 279 A HA 0.102 4.420 4.320 -0.003 0.000 0.217 279 A C 2.263 179.843 177.584 -0.007 0.000 1.169 279 A CA 1.382 53.429 52.037 0.017 0.000 0.638 279 A CB -0.714 18.296 19.000 0.015 0.000 0.812 279 A HN 0.431 nan 8.150 nan 0.000 0.446 280 A N -1.015 121.775 122.820 -0.050 0.000 1.898 280 A HA -0.029 4.289 4.320 -0.003 0.000 0.216 280 A C 1.966 179.502 177.584 -0.080 0.000 1.181 280 A CA 1.411 53.413 52.037 -0.059 0.000 0.620 280 A CB -0.753 18.213 19.000 -0.057 0.000 0.819 280 A HN 0.630 nan 8.150 nan 0.000 0.442 281 F N 0.913 120.679 119.950 -0.307 0.000 2.192 281 F HA -0.201 4.325 4.527 -0.002 0.000 0.301 281 F C 1.928 177.669 175.800 -0.097 0.000 1.079 281 F CA 2.278 60.120 58.000 -0.262 0.000 1.303 281 F CB 0.070 38.840 39.000 -0.384 0.000 1.024 281 F HN 0.368 nan 8.300 nan 0.000 0.494 282 E N -1.203 119.005 120.200 0.013 0.000 2.498 282 E HA -0.029 4.319 4.350 -0.003 0.000 0.203 282 E C -0.046 176.549 176.600 -0.007 0.000 1.013 282 E CA 0.081 56.498 56.400 0.029 0.000 0.927 282 E CB 0.053 29.849 29.700 0.158 0.000 1.012 282 E HN 0.207 nan 8.360 nan 0.000 0.482 283 D N 1.609 121.988 120.400 -0.035 0.000 2.608 283 D HA 0.004 4.642 4.640 -0.003 0.000 0.224 283 D C -0.068 176.210 176.300 -0.036 0.000 1.123 283 D CA 0.142 54.128 54.000 -0.023 0.000 1.030 283 D CB 0.037 40.824 40.800 -0.021 0.000 1.093 283 D HN -0.232 nan 8.370 nan 0.000 0.497 284 K N 1.648 122.040 120.400 -0.014 0.000 2.792 284 K HA 0.353 4.672 4.320 -0.003 0.000 0.207 284 K C 1.048 177.688 176.600 0.067 0.000 1.103 284 K CA -0.154 56.135 56.287 0.004 0.000 1.048 284 K CB 0.530 33.034 32.500 0.006 0.000 0.777 284 K HN 0.465 nan 8.250 nan 0.000 0.468 285 G N 3.012 111.835 108.800 0.038 0.000 2.611 285 G HA2 -0.455 3.503 3.960 -0.003 0.000 0.301 285 G HA3 -0.455 3.503 3.960 -0.003 0.000 0.301 285 G C 0.813 175.738 174.900 0.042 0.000 1.233 285 G CA 0.724 45.850 45.100 0.043 0.000 0.993 285 G HN 0.489 nan 8.290 nan 0.000 0.553 286 R N -0.142 120.382 120.500 0.040 0.000 2.293 286 R HA 0.173 4.511 4.340 -0.003 0.000 0.219 286 R C 1.996 178.157 176.300 -0.232 0.000 1.091 286 R CA 2.005 58.052 56.100 -0.088 0.000 1.004 286 R CB -0.330 29.886 30.300 -0.141 0.000 0.865 286 R HN 0.361 nan 8.270 nan 0.000 0.469 287 F N 1.879 121.822 119.950 -0.012 0.000 2.797 287 F HA 0.190 4.714 4.527 -0.005 0.000 0.302 287 F C 2.214 178.054 175.800 0.067 0.000 1.130 287 F CA 0.075 58.083 58.000 0.013 0.000 1.387 287 F CB 0.154 39.104 39.000 -0.083 0.000 1.107 287 F HN 0.023 nan 8.300 nan 0.000 0.577 288 K N 1.832 122.295 120.400 0.105 0.000 2.059 288 K HA -0.302 4.016 4.320 -0.003 0.000 0.212 288 K C 1.932 178.620 176.600 0.147 0.000 1.050 288 K CA 2.396 58.740 56.287 0.094 0.000 0.927 288 K CB -0.344 32.175 32.500 0.032 0.000 0.714 288 K HN 0.520 nan 8.250 nan 0.000 0.447 289 E N -0.856 119.396 120.200 0.086 0.000 2.208 289 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 289 E C 2.026 178.773 176.600 0.244 0.000 0.988 289 E CA 0.775 57.254 56.400 0.132 0.000 0.828 289 E CB -0.566 29.147 29.700 0.021 0.000 0.763 289 E HN 0.521 nan 8.360 nan 0.000 0.478 290 Y N 2.066 122.441 120.300 0.124 0.000 2.181 290 Y HA -0.198 4.352 4.550 -0.001 0.000 0.288 290 Y C 2.252 178.348 175.900 0.327 0.000 1.146 290 Y CA 2.056 60.312 58.100 0.260 0.000 1.164 290 Y CB 0.118 38.801 38.460 0.370 0.000 0.982 290 Y HN 0.116 nan 8.280 nan 0.000 0.515 291 V N -2.249 117.903 119.914 0.396 0.000 3.590 291 V HA 0.028 4.147 4.120 -0.003 0.000 0.265 291 V C 2.011 178.309 176.094 0.339 0.000 1.239 291 V CA 1.302 63.778 62.300 0.293 0.000 1.117 291 V CB -0.924 30.948 31.823 0.083 0.000 0.818 291 V HN 0.539 nan 8.190 nan 0.000 0.451 292 H N 1.312 120.508 119.070 0.209 0.000 2.387 292 H HA -0.101 4.453 4.556 -0.003 0.000 0.299 292 H C 1.659 177.080 175.328 0.155 0.000 1.090 292 H CA 2.290 58.443 56.048 0.176 0.000 1.332 292 H CB -0.189 29.640 29.762 0.111 0.000 1.386 292 H HN 0.389 nan 8.280 nan 0.000 0.516 293 D N 0.249 120.505 120.400 -0.239 0.000 2.349 293 D HA 0.061 4.699 4.640 -0.003 0.000 0.215 293 D C 0.264 176.552 176.300 -0.020 0.000 1.016 293 D CA 0.128 53.985 54.000 -0.239 0.000 0.870 293 D CB 0.076 40.773 40.800 -0.173 0.000 0.917 293 D HN 0.436 nan 8.370 nan 0.000 0.524 294 I N 3.791 124.435 120.570 0.123 0.000 2.587 294 I HA 0.014 4.182 4.170 -0.003 0.000 0.284 294 I C -1.992 174.122 176.117 -0.003 0.000 1.134 294 I CA -1.277 60.118 61.300 0.159 0.000 1.410 294 I CB 0.553 38.720 38.000 0.279 0.000 1.392 294 I HN -0.243 nan 8.210 nan 0.000 0.545 295 P HA 0.184 nan 4.420 nan 0.000 0.278 295 P C -0.723 176.267 177.300 -0.516 0.000 1.238 295 P CA -0.220 62.657 63.100 -0.372 0.000 0.794 295 P CB 1.376 32.780 31.700 -0.492 0.000 0.955 296 V N 3.736 123.295 119.914 -0.592 0.000 2.483 296 V HA 0.342 4.460 4.120 -0.003 0.000 0.295 296 V C -0.575 175.150 176.094 -0.615 0.000 1.035 296 V CA -0.374 61.648 62.300 -0.463 0.000 0.896 296 V CB 0.797 32.526 31.823 -0.156 0.000 0.986 296 V HN 0.406 nan 8.190 nan 0.000 0.447 297 Y N 3.815 123.944 120.300 -0.285 0.000 2.338 297 Y HA 0.517 5.065 4.550 -0.003 0.000 0.333 297 Y C -0.159 175.701 175.900 -0.066 0.000 0.968 297 Y CA -0.907 57.065 58.100 -0.214 0.000 1.123 297 Y CB 1.735 39.909 38.460 -0.477 0.000 1.165 297 Y HN 0.515 nan 8.280 nan 0.000 0.452 298 L N 5.115 126.472 121.223 0.222 0.000 2.477 298 L HA 0.228 4.566 4.340 -0.003 0.000 0.272 298 L C -0.429 176.518 176.870 0.129 0.000 1.157 298 L CA 0.368 55.270 54.840 0.103 0.000 0.889 298 L CB -0.204 41.936 42.059 0.134 0.000 1.158 298 L HN 0.517 nan 8.230 nan 0.000 0.473 299 I N 6.044 126.678 120.570 0.106 0.000 2.396 299 I HA 0.063 4.231 4.170 -0.003 0.000 0.289 299 I C 0.871 177.016 176.117 0.047 0.000 1.056 299 I CA -0.165 61.203 61.300 0.114 0.000 1.365 299 I CB 0.956 39.012 38.000 0.092 0.000 1.407 299 I HN 0.619 nan 8.210 nan 0.000 0.509 300 V N 2.600 122.560 119.914 0.078 0.000 3.380 300 V HA 0.189 4.307 4.120 -0.003 0.000 0.307 300 V C 0.953 177.078 176.094 0.053 0.000 1.434 300 V CA -0.333 61.992 62.300 0.043 0.000 1.075 300 V CB -0.657 31.185 31.823 0.032 0.000 0.954 300 V HN 0.725 nan 8.190 nan 0.000 0.444 301 H N 2.345 121.377 119.070 -0.062 0.000 2.998 301 H HA 0.031 4.585 4.556 -0.003 0.000 0.353 301 H C 0.440 175.689 175.328 -0.132 0.000 1.099 301 H CA 1.874 57.816 56.048 -0.176 0.000 1.393 301 H CB 1.466 31.019 29.762 -0.349 0.000 1.343 301 H HN 0.489 nan 8.280 nan 0.000 0.609 302 D N 1.443 121.841 120.400 -0.003 0.000 2.271 302 D HA -0.028 4.610 4.640 -0.003 0.000 0.206 302 D C 0.031 176.396 176.300 0.108 0.000 0.967 302 D CA 0.532 54.545 54.000 0.021 0.000 0.867 302 D CB 0.427 41.187 40.800 -0.067 0.000 0.960 302 D HN 0.322 nan 8.370 nan 0.000 0.509 303 N N 0.261 119.175 118.700 0.355 0.000 2.703 303 N HA 0.136 4.874 4.740 -0.003 0.000 0.283 303 N C -2.102 173.267 175.510 -0.234 0.000 1.851 303 N CA -0.974 52.124 53.050 0.079 0.000 0.826 303 N CB 1.592 40.128 38.487 0.082 0.000 1.239 303 N HN 0.007 nan 8.380 nan 0.000 0.495 304 P HA -0.009 nan 4.420 nan 0.000 0.219 304 P C 1.545 178.631 177.300 -0.357 0.000 1.150 304 P CA 0.820 63.611 63.100 -0.515 0.000 0.814 304 P CB 0.396 31.868 31.700 -0.381 0.000 0.787 305 G N 0.931 109.572 108.800 -0.266 0.000 2.459 305 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.217 305 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.217 305 G C 1.625 176.420 174.900 -0.174 0.000 1.183 305 G CA 0.772 45.745 45.100 -0.212 0.000 0.776 305 G HN 0.214 nan 8.290 nan 0.000 0.552 306 L N -0.148 120.983 121.223 -0.154 0.000 1.990 306 L HA -0.087 4.251 4.340 -0.003 0.000 0.213 306 L C 2.881 179.666 176.870 -0.142 0.000 1.072 306 L CA 0.825 55.590 54.840 -0.125 0.000 0.755 306 L CB -0.532 41.470 42.059 -0.094 0.000 0.889 306 L HN 0.177 nan 8.230 nan 0.000 0.432 307 L N -0.272 120.823 121.223 -0.212 0.000 2.042 307 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 307 L C 2.478 179.231 176.870 -0.194 0.000 1.076 307 L CA 1.893 56.597 54.840 -0.228 0.000 0.749 307 L CB -0.842 40.975 42.059 -0.402 0.000 0.893 307 L HN 0.370 nan 8.230 nan 0.000 0.432 308 G N -1.664 107.007 108.800 -0.216 0.000 2.408 308 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.217 308 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.217 308 G C 1.648 176.496 174.900 -0.087 0.000 1.150 308 G CA 0.792 45.788 45.100 -0.172 0.000 0.776 308 G HN 0.402 nan 8.290 nan 0.000 0.542 309 S N 0.668 116.317 115.700 -0.084 0.000 2.382 309 S HA -0.060 4.409 4.470 -0.003 0.000 0.228 309 S C 2.486 177.087 174.600 0.003 0.000 1.027 309 S CA 1.207 59.388 58.200 -0.032 0.000 0.991 309 S CB -0.472 62.699 63.200 -0.049 0.000 0.823 309 S HN 0.523 nan 8.310 nan 0.000 0.469 310 G N 1.261 110.036 108.800 -0.042 0.000 2.402 310 G HA2 -0.010 3.948 3.960 -0.003 0.000 0.216 310 G HA3 -0.010 3.948 3.960 -0.003 0.000 0.216 310 G C 1.570 176.439 174.900 -0.051 0.000 1.162 310 G CA 0.829 45.901 45.100 -0.047 0.000 0.777 310 G HN 0.563 nan 8.290 nan 0.000 0.539 311 A N 0.597 123.383 122.820 -0.057 0.000 1.877 311 A HA -0.131 4.188 4.320 -0.003 0.000 0.216 311 A C 2.085 179.664 177.584 -0.007 0.000 1.186 311 A CA 2.113 54.116 52.037 -0.057 0.000 0.620 311 A CB -0.949 17.992 19.000 -0.098 0.000 0.822 311 A HN 0.574 nan 8.150 nan 0.000 0.443 312 H N -0.934 118.105 119.070 -0.051 0.000 2.352 312 H HA -0.134 4.419 4.556 -0.003 0.000 0.299 312 H C 1.804 177.128 175.328 -0.006 0.000 1.097 312 H CA 1.883 57.924 56.048 -0.013 0.000 1.311 312 H CB -0.163 29.595 29.762 -0.007 0.000 1.377 312 H HN 0.321 nan 8.280 nan 0.000 0.504 313 L N 0.782 122.037 121.223 0.054 0.000 2.027 313 L HA -0.089 4.249 4.340 -0.003 0.000 0.206 313 L C 2.278 179.095 176.870 -0.088 0.000 1.074 313 L CA 1.639 56.477 54.840 -0.004 0.000 0.745 313 L CB -0.620 41.451 42.059 0.019 0.000 0.898 313 L HN 0.228 nan 8.230 nan 0.000 0.433 314 R N -1.008 119.433 120.500 -0.098 0.000 2.075 314 R HA -0.177 4.161 4.340 -0.003 0.000 0.232 314 R C 2.289 178.596 176.300 0.011 0.000 1.126 314 R CA 1.543 57.567 56.100 -0.126 0.000 0.963 314 R CB -0.406 29.735 30.300 -0.264 0.000 0.858 314 R HN 0.537 nan 8.270 nan 0.000 0.435 315 Q N 0.005 119.791 119.800 -0.023 0.000 2.096 315 Q HA -0.150 4.188 4.340 -0.003 0.000 0.204 315 Q C 1.674 177.638 176.000 -0.060 0.000 0.982 315 Q CA 2.037 57.834 55.803 -0.010 0.000 0.850 315 Q CB 0.075 28.799 28.738 -0.025 0.000 0.901 315 Q HN 0.261 nan 8.270 nan 0.000 0.422 316 T N 0.845 115.310 114.554 -0.148 0.000 2.821 316 T HA -0.083 4.265 4.350 -0.003 0.000 0.267 316 T C 1.602 176.226 174.700 -0.127 0.000 1.046 316 T CA 0.807 62.818 62.100 -0.148 0.000 1.139 316 T CB -0.074 68.686 68.868 -0.180 0.000 0.871 316 T HN 0.252 nan 8.240 nan 0.000 0.454 317 L N 0.109 121.271 121.223 -0.103 0.000 2.362 317 L HA 0.122 4.460 4.340 -0.003 0.000 0.219 317 L C 2.071 178.930 176.870 -0.017 0.000 1.134 317 L CA 0.872 55.662 54.840 -0.083 0.000 0.807 317 L CB -0.325 41.751 42.059 0.027 0.000 0.927 317 L HN 0.560 nan 8.230 nan 0.000 0.447 318 G N -2.086 106.717 108.800 0.005 0.000 2.192 318 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.193 318 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.193 318 G C 0.229 175.092 174.900 -0.061 0.000 0.999 318 G CA -0.566 44.506 45.100 -0.046 0.000 0.659 318 G HN 0.368 nan 8.290 nan 0.000 0.503 319 H N -0.194 118.852 119.070 -0.040 0.000 2.679 319 H HA 0.504 5.058 4.556 -0.003 0.000 0.369 319 H C 0.071 175.402 175.328 0.005 0.000 1.178 319 H CA 0.431 56.467 56.048 -0.020 0.000 1.419 319 H CB 1.312 31.059 29.762 -0.025 0.000 1.458 319 H HN 0.169 nan 8.280 nan 0.000 0.605 320 I N 2.531 123.186 120.570 0.140 0.000 2.404 320 I HA 0.105 4.273 4.170 -0.003 0.000 0.293 320 I C 0.372 176.574 176.117 0.143 0.000 0.992 320 I CA -0.282 61.093 61.300 0.125 0.000 1.149 320 I CB 1.372 39.422 38.000 0.083 0.000 1.315 320 I HN 0.206 nan 8.210 nan 0.000 0.446 321 L N 0.000 121.329 121.223 0.176 0.000 2.949 321 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 321 L CA 0.000 54.925 54.840 0.141 0.000 0.813 321 L CB 0.000 42.145 42.059 0.142 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502