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 1yxa_1_A DATA FIRST_RESID 47 DATA SEQUENCE LASINTDFAF SLYKELVLKN PDTNIVFSPL SISAALALVS LGAKGNTLEE DATA SEQUENCE ILEGLKFNLT ETSEADIHQG FGHLLQRLNQ PKDQVQISTG SALFIEKRQQ DATA SEQUENCE ILTEFQEKAK TLYQAEAFTA DFQQPRQAKK LINDYVRKQT QGMIKELVSD DATA SEQUENCE LDKRTLMVLV NYIYFKAKWK VPFDPLDTFK SEFYCGKRRP VIVPMMSMED DATA SEQUENCE LTTPYFRDEE LSCTVVELKY TGNASALFIL PDQGRMQQVE ASLQPETLRK DATA SEQUENCE WKNSLKPRMI DELHLPKFSI STDYSLEDVL SKLGIREVFS TQADLSAITG DATA SEQUENCE TKDLRVSQVV HKAVLDVAET GTEAAAATGV KFVPMSAKLY PLTVYFNRPF DATA SEQUENCE LIMIFDTETE IAPFIAKIAN PK 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 47 L HA 0.000 nan 4.340 nan 0.000 0.249 47 L C 0.000 176.849 176.870 -0.035 0.000 1.165 47 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 47 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 48 A N -0.274 122.538 122.820 -0.012 0.000 1.908 48 A HA -0.165 4.156 4.320 0.000 0.000 0.218 48 A C 2.298 179.878 177.584 -0.006 0.000 1.181 48 A CA 2.566 54.608 52.037 0.009 0.000 0.627 48 A CB -0.957 18.055 19.000 0.020 0.000 0.818 48 A HN 0.546 nan 8.150 nan 0.000 0.445 49 S N -0.714 114.974 115.700 -0.021 0.000 2.368 49 S HA -0.092 4.378 4.470 0.000 0.000 0.224 49 S C 1.931 176.500 174.600 -0.053 0.000 1.029 49 S CA 1.204 59.388 58.200 -0.026 0.000 0.988 49 S CB -0.423 62.765 63.200 -0.020 0.000 0.838 49 S HN 0.355 nan 8.310 nan 0.000 0.462 50 I N 2.919 123.430 120.570 -0.099 0.000 2.127 50 I HA -0.176 3.994 4.170 0.000 0.000 0.241 50 I C 2.481 178.504 176.117 -0.156 0.000 1.075 50 I CA 1.403 62.582 61.300 -0.202 0.000 1.334 50 I CB -1.765 35.973 38.000 -0.437 0.000 1.040 50 I HN 0.508 nan 8.210 nan 0.000 0.405 51 N N 0.352 118.990 118.700 -0.102 0.000 2.244 51 N HA -0.147 4.593 4.740 0.000 0.000 0.183 51 N C 1.611 177.138 175.510 0.028 0.000 1.016 51 N CA 1.828 54.891 53.050 0.020 0.000 0.866 51 N CB 0.248 38.785 38.487 0.083 0.000 0.980 51 N HN 0.346 nan 8.380 nan 0.000 0.430 52 T N 0.201 114.717 114.554 -0.064 0.000 2.821 52 T HA -0.122 4.228 4.350 0.000 0.000 0.267 52 T C 1.344 175.885 174.700 -0.266 0.000 1.046 52 T CA 1.051 63.011 62.100 -0.233 0.000 1.139 52 T CB -0.333 68.432 68.868 -0.172 0.000 0.871 52 T HN 0.276 nan 8.240 nan 0.000 0.454 53 D N 0.625 120.986 120.400 -0.064 0.000 2.117 53 D HA -0.087 4.553 4.640 0.000 0.000 0.198 53 D C 1.781 178.125 176.300 0.072 0.000 0.982 53 D CA 0.666 54.684 54.000 0.030 0.000 0.828 53 D CB -0.374 40.445 40.800 0.032 0.000 0.967 53 D HN 0.295 nan 8.370 nan 0.000 0.464 54 F N 1.313 121.220 119.950 -0.071 0.000 2.095 54 F HA -0.149 4.379 4.527 0.000 0.000 0.298 54 F C 2.162 177.978 175.800 0.027 0.000 1.104 54 F CA 1.937 59.918 58.000 -0.031 0.000 1.232 54 F CB -0.730 38.239 39.000 -0.053 0.000 0.987 54 F HN 0.016 nan 8.300 nan 0.000 0.475 55 A N 0.214 122.990 122.820 -0.073 0.000 1.892 55 A HA -0.216 4.105 4.320 0.000 0.000 0.218 55 A C 2.088 179.731 177.584 0.099 0.000 1.188 55 A CA 2.049 54.046 52.037 -0.065 0.000 0.631 55 A CB -1.493 17.350 19.000 -0.261 0.000 0.822 55 A HN 0.415 nan 8.150 nan 0.000 0.447 56 F N 0.513 120.512 119.950 0.082 0.000 2.259 56 F HA -0.024 4.503 4.527 0.000 0.000 0.298 56 F C 2.786 178.625 175.800 0.064 0.000 1.088 56 F CA 0.708 58.765 58.000 0.096 0.000 1.358 56 F CB -1.043 37.983 39.000 0.043 0.000 1.040 56 F HN 0.132 nan 8.300 nan 0.000 0.505 57 S N 0.450 116.232 115.700 0.137 0.000 2.348 57 S HA -0.170 4.300 4.470 0.000 0.000 0.221 57 S C 2.088 176.624 174.600 -0.106 0.000 1.033 57 S CA 1.130 59.337 58.200 0.011 0.000 1.010 57 S CB -0.689 62.493 63.200 -0.030 0.000 0.891 57 S HN 0.248 nan 8.310 nan 0.000 0.442 58 L N 0.778 121.815 121.223 -0.309 0.000 2.017 58 L HA -0.068 4.272 4.340 0.000 0.000 0.208 58 L C 1.980 178.612 176.870 -0.395 0.000 1.073 58 L CA 1.772 56.309 54.840 -0.506 0.000 0.745 58 L CB -1.103 40.411 42.059 -0.909 0.000 0.894 58 L HN 0.377 nan 8.230 nan 0.000 0.432 59 Y N 0.675 120.863 120.300 -0.187 0.000 2.069 59 Y HA -0.340 4.210 4.550 0.000 0.000 0.278 59 Y C 2.385 178.262 175.900 -0.038 0.000 1.175 59 Y CA 2.355 60.468 58.100 0.022 0.000 1.134 59 Y CB -0.148 38.522 38.460 0.351 0.000 0.965 59 Y HN 0.157 nan 8.280 nan 0.000 0.498 60 K N 0.029 120.498 120.400 0.115 0.000 2.063 60 K HA -0.173 4.147 4.320 0.000 0.000 0.208 60 K C 1.800 178.331 176.600 -0.114 0.000 1.048 60 K CA 1.605 57.907 56.287 0.026 0.000 0.928 60 K CB -0.410 32.139 32.500 0.081 0.000 0.713 60 K HN 0.465 nan 8.250 nan 0.000 0.442 61 E N 1.080 121.188 120.200 -0.152 0.000 2.106 61 E HA -0.075 4.275 4.350 0.000 0.000 0.192 61 E C 2.288 178.745 176.600 -0.237 0.000 0.984 61 E CA 0.623 56.918 56.400 -0.175 0.000 0.806 61 E CB -0.231 29.360 29.700 -0.180 0.000 0.750 61 E HN 0.292 nan 8.360 nan 0.000 0.458 62 L N 0.310 121.320 121.223 -0.356 0.000 2.056 62 L HA -0.129 4.211 4.340 0.000 0.000 0.207 62 L C 2.507 179.196 176.870 -0.301 0.000 1.078 62 L CA 0.592 55.193 54.840 -0.397 0.000 0.749 62 L CB -0.314 41.383 42.059 -0.603 0.000 0.901 62 L HN -0.020 nan 8.230 nan 0.000 0.433 63 V N 0.030 119.727 119.914 -0.361 0.000 2.343 63 V HA -0.297 3.823 4.120 0.000 0.000 0.247 63 V C 2.384 178.398 176.094 -0.135 0.000 1.051 63 V CA 1.554 63.699 62.300 -0.259 0.000 1.036 63 V CB -0.306 31.346 31.823 -0.284 0.000 0.654 63 V HN 0.343 nan 8.190 nan 0.000 0.451 64 L N -0.562 120.588 121.223 -0.122 0.000 2.083 64 L HA -0.170 4.170 4.340 0.000 0.000 0.209 64 L C 2.718 179.547 176.870 -0.069 0.000 1.083 64 L CA 1.440 56.235 54.840 -0.076 0.000 0.752 64 L CB -0.415 41.603 42.059 -0.068 0.000 0.899 64 L HN 0.271 nan 8.230 nan 0.000 0.433 65 K N -0.052 120.295 120.400 -0.090 0.000 2.062 65 K HA 0.008 4.328 4.320 0.000 0.000 0.205 65 K C 0.410 176.985 176.600 -0.042 0.000 1.051 65 K CA 0.871 57.118 56.287 -0.066 0.000 0.941 65 K CB -0.129 32.323 32.500 -0.080 0.000 0.719 65 K HN 0.358 nan 8.250 nan 0.000 0.440 66 N N 1.690 120.362 118.700 -0.047 0.000 2.904 66 N HA 0.249 4.989 4.740 0.000 0.000 0.257 66 N C -2.789 172.708 175.510 -0.022 0.000 1.363 66 N CA -1.192 51.848 53.050 -0.016 0.000 0.856 66 N CB 1.376 39.876 38.487 0.021 0.000 1.166 66 N HN -0.033 nan 8.380 nan 0.000 0.499 67 P HA 0.062 nan 4.420 nan 0.000 0.269 67 P C 0.091 177.397 177.300 0.009 0.000 1.215 67 P CA 0.219 63.315 63.100 -0.006 0.000 0.780 67 P CB 0.581 32.280 31.700 -0.001 0.000 0.898 68 D N -0.814 119.599 120.400 0.022 0.000 2.737 68 D HA -0.124 4.516 4.640 0.000 0.000 0.233 68 D C -0.551 175.768 176.300 0.031 0.000 1.155 68 D CA 1.192 55.214 54.000 0.037 0.000 0.667 68 D CB -1.402 39.422 40.800 0.040 0.000 1.060 68 D HN 0.382 nan 8.370 nan 0.000 0.427 69 T N -0.002 114.566 114.554 0.022 0.000 2.906 69 T HA 0.304 4.654 4.350 0.000 0.000 0.295 69 T C 0.259 174.969 174.700 0.017 0.000 1.061 69 T CA -0.976 61.133 62.100 0.016 0.000 1.000 69 T CB 1.743 70.623 68.868 0.020 0.000 1.103 69 T HN -0.091 nan 8.240 nan 0.000 0.486 70 N N 1.248 119.944 118.700 -0.007 0.000 2.407 70 N HA 0.228 4.968 4.740 0.000 0.000 0.250 70 N C -0.707 174.850 175.510 0.079 0.000 1.236 70 N CA 0.336 53.378 53.050 -0.013 0.000 0.879 70 N CB 0.186 38.633 38.487 -0.068 0.000 1.088 70 N HN 0.507 nan 8.380 nan 0.000 0.450 71 I N 1.064 121.715 120.570 0.135 0.000 2.533 71 I HA 0.356 4.526 4.170 0.000 0.000 0.290 71 I C -0.844 175.480 176.117 0.345 0.000 1.056 71 I CA -0.835 60.634 61.300 0.282 0.000 1.057 71 I CB 2.006 40.135 38.000 0.215 0.000 1.240 71 I HN 0.015 nan 8.210 nan 0.000 0.423 72 V N 6.607 126.814 119.914 0.488 0.000 2.655 72 V HA 0.575 4.695 4.120 0.000 0.000 0.301 72 V C -0.881 175.632 176.094 0.697 0.000 1.082 72 V CA -0.667 61.908 62.300 0.458 0.000 0.899 72 V CB 1.450 33.478 31.823 0.343 0.000 1.014 72 V HN 0.657 nan 8.190 nan 0.000 0.429 73 F N 1.256 121.450 119.950 0.407 0.000 2.711 73 F HA 0.856 5.384 4.527 0.000 0.000 0.313 73 F C -0.599 175.347 175.800 0.243 0.000 1.141 73 F CA -1.142 57.122 58.000 0.439 0.000 0.941 73 F CB 1.886 41.032 39.000 0.243 0.000 1.349 73 F HN 0.304 nan 8.300 nan 0.000 0.464 74 S N 2.135 117.969 115.700 0.223 0.000 2.474 74 S HA 0.497 4.967 4.470 0.000 0.000 0.321 74 S C -1.940 172.664 174.600 0.005 0.000 1.080 74 S CA -1.742 56.371 58.200 -0.145 0.000 1.106 74 S CB 1.099 64.195 63.200 -0.174 0.000 0.984 74 S HN 0.533 nan 8.310 nan 0.000 0.464 75 P HA -0.041 nan 4.420 nan 0.000 0.222 75 P C 1.596 178.998 177.300 0.168 0.000 1.153 75 P CA 0.351 63.598 63.100 0.244 0.000 0.798 75 P CB 0.142 31.940 31.700 0.163 0.000 0.796 76 L N 0.505 121.737 121.223 0.015 0.000 1.988 76 L HA -0.135 4.205 4.340 0.000 0.000 0.207 76 L C 2.582 179.401 176.870 -0.086 0.000 1.071 76 L CA 2.528 57.372 54.840 0.007 0.000 0.744 76 L CB -0.739 41.300 42.059 -0.034 0.000 0.893 76 L HN 0.073 nan 8.230 nan 0.000 0.433 77 S N -0.401 115.239 115.700 -0.099 0.000 2.402 77 S HA -0.153 4.317 4.470 0.000 0.000 0.229 77 S C 1.916 176.444 174.600 -0.121 0.000 1.021 77 S CA 1.041 59.179 58.200 -0.104 0.000 0.974 77 S CB -0.692 62.481 63.200 -0.044 0.000 0.800 77 S HN 0.471 nan 8.310 nan 0.000 0.484 78 I N 1.732 122.235 120.570 -0.111 0.000 2.202 78 I HA -0.136 4.034 4.170 0.000 0.000 0.242 78 I C 2.776 178.801 176.117 -0.155 0.000 1.091 78 I CA 1.276 62.512 61.300 -0.107 0.000 1.368 78 I CB -0.495 37.482 38.000 -0.039 0.000 1.058 78 I HN 0.308 nan 8.210 nan 0.000 0.410 79 S N 0.745 116.307 115.700 -0.230 0.000 2.370 79 S HA -0.204 4.266 4.470 0.000 0.000 0.226 79 S C 2.228 176.373 174.600 -0.759 0.000 1.033 79 S CA 1.421 59.310 58.200 -0.518 0.000 1.011 79 S CB -0.403 62.521 63.200 -0.461 0.000 0.852 79 S HN 0.553 nan 8.310 nan 0.000 0.457 80 A N 1.347 123.680 122.820 -0.812 0.000 1.933 80 A HA 0.144 4.464 4.320 0.000 0.000 0.218 80 A C 2.320 179.606 177.584 -0.497 0.000 1.175 80 A CA 1.641 53.242 52.037 -0.726 0.000 0.628 80 A CB -0.932 17.849 19.000 -0.366 0.000 0.814 80 A HN 0.516 nan 8.150 nan 0.000 0.444 81 A N -0.310 122.312 122.820 -0.330 0.000 1.897 81 A HA 0.054 4.374 4.320 0.000 0.000 0.215 81 A C 2.132 179.578 177.584 -0.231 0.000 1.181 81 A CA 1.317 53.214 52.037 -0.234 0.000 0.620 81 A CB -0.510 18.434 19.000 -0.093 0.000 0.821 81 A HN 0.454 nan 8.150 nan 0.000 0.443 82 L N -0.818 120.276 121.223 -0.215 0.000 2.093 82 L HA -0.143 4.197 4.340 0.000 0.000 0.208 82 L C 3.057 179.828 176.870 -0.165 0.000 1.085 82 L CA 0.920 55.663 54.840 -0.163 0.000 0.755 82 L CB -0.544 41.433 42.059 -0.136 0.000 0.904 82 L HN 0.433 nan 8.230 nan 0.000 0.435 83 A N 0.228 122.916 122.820 -0.219 0.000 1.933 83 A HA -0.222 4.098 4.320 0.000 0.000 0.218 83 A C 2.217 179.675 177.584 -0.210 0.000 1.175 83 A CA 1.552 53.545 52.037 -0.073 0.000 0.628 83 A CB -0.619 18.429 19.000 0.081 0.000 0.814 83 A HN 0.341 nan 8.150 nan 0.000 0.444 84 L N 0.096 120.941 121.223 -0.630 0.000 2.042 84 L HA -0.133 4.207 4.340 0.000 0.000 0.210 84 L C 2.293 179.074 176.870 -0.147 0.000 1.076 84 L CA 2.107 56.568 54.840 -0.632 0.000 0.749 84 L CB -0.540 41.145 42.059 -0.625 0.000 0.893 84 L HN 0.148 nan 8.230 nan 0.000 0.432 85 V N -0.233 119.618 119.914 -0.104 0.000 2.427 85 V HA -0.235 3.885 4.120 0.000 0.000 0.248 85 V C 2.802 178.890 176.094 -0.011 0.000 1.051 85 V CA 1.628 63.907 62.300 -0.036 0.000 1.048 85 V CB -1.108 30.662 31.823 -0.088 0.000 0.666 85 V HN 0.769 nan 8.190 nan 0.000 0.456 86 S N -0.071 115.631 115.700 0.002 0.000 2.442 86 S HA -0.155 4.315 4.470 0.000 0.000 0.236 86 S C 1.966 176.637 174.600 0.119 0.000 1.007 86 S CA 1.321 59.556 58.200 0.059 0.000 0.965 86 S CB -0.654 62.606 63.200 0.100 0.000 0.773 86 S HN 0.535 nan 8.310 nan 0.000 0.504 87 L N 0.795 122.084 121.223 0.109 0.000 2.127 87 L HA -0.008 4.332 4.340 0.000 0.000 0.211 87 L C 2.534 179.523 176.870 0.198 0.000 1.089 87 L CA 1.296 56.181 54.840 0.075 0.000 0.757 87 L CB -0.669 41.381 42.059 -0.015 0.000 0.899 87 L HN 0.607 nan 8.230 nan 0.000 0.434 88 G N -1.358 107.544 108.800 0.170 0.000 3.233 88 G HA2 0.399 4.360 3.960 0.000 0.000 0.234 88 G HA3 0.399 4.360 3.960 0.000 0.000 0.234 88 G C 0.329 175.172 174.900 -0.095 0.000 1.137 88 G CA 0.400 45.458 45.100 -0.071 0.000 0.763 88 G HN 0.319 nan 8.290 nan 0.000 0.549 89 A N 0.178 122.978 122.820 -0.034 0.000 2.281 89 A HA 0.884 5.204 4.320 0.000 0.000 0.329 89 A C -0.082 177.491 177.584 -0.017 0.000 1.122 89 A CA -0.505 51.505 52.037 -0.045 0.000 0.850 89 A CB 1.418 20.390 19.000 -0.046 0.000 1.207 89 A HN 0.210 nan 8.150 nan 0.000 0.495 90 K N -0.543 119.842 120.400 -0.025 0.000 2.495 90 K HA 0.635 4.955 4.320 0.000 0.000 0.268 90 K C 0.428 177.019 176.600 -0.015 0.000 1.008 90 K CA -0.249 56.030 56.287 -0.013 0.000 0.882 90 K CB 2.025 34.516 32.500 -0.016 0.000 1.443 90 K HN 1.636 nan 8.250 nan 0.000 0.447 91 G N 1.451 110.246 108.800 -0.008 0.000 2.582 91 G HA2 -0.403 3.557 3.960 0.000 0.000 0.288 91 G HA3 -0.403 3.557 3.960 0.000 0.000 0.288 91 G C 0.543 175.438 174.900 -0.008 0.000 1.247 91 G CA 0.643 45.739 45.100 -0.008 0.000 0.972 91 G HN 0.825 nan 8.290 nan 0.000 0.557 92 N N -0.132 118.563 118.700 -0.008 0.000 2.453 92 N HA -0.094 4.646 4.740 0.000 0.000 0.183 92 N C 2.212 177.714 175.510 -0.013 0.000 1.041 92 N CA 1.788 54.835 53.050 -0.006 0.000 0.900 92 N CB -0.148 38.338 38.487 -0.002 0.000 0.961 92 N HN 0.583 nan 8.380 nan 0.000 0.443 93 T N 1.397 115.936 114.554 -0.025 0.000 2.737 93 T HA -0.120 4.230 4.350 0.000 0.000 0.265 93 T C 1.883 176.557 174.700 -0.042 0.000 1.038 93 T CA 0.681 62.754 62.100 -0.046 0.000 1.144 93 T CB -0.233 68.597 68.868 -0.062 0.000 0.866 93 T HN 0.159 nan 8.240 nan 0.000 0.434 94 L N 1.427 122.635 121.223 -0.025 0.000 1.976 94 L HA -0.028 4.312 4.340 0.000 0.000 0.209 94 L C 2.431 179.301 176.870 -0.000 0.000 1.071 94 L CA 1.997 56.833 54.840 -0.008 0.000 0.746 94 L CB -0.784 41.279 42.059 0.006 0.000 0.890 94 L HN 0.237 nan 8.230 nan 0.000 0.432 95 E N -0.588 119.614 120.200 0.002 0.000 2.114 95 E HA -0.300 4.050 4.350 0.000 0.000 0.199 95 E C 2.082 178.694 176.600 0.020 0.000 1.008 95 E CA 1.881 58.287 56.400 0.011 0.000 0.810 95 E CB -0.108 29.598 29.700 0.009 0.000 0.739 95 E HN 0.662 nan 8.360 nan 0.000 0.456 96 E N -0.081 120.126 120.200 0.011 0.000 2.106 96 E HA -0.165 4.185 4.350 0.000 0.000 0.192 96 E C 2.187 178.800 176.600 0.022 0.000 0.984 96 E CA 0.808 57.219 56.400 0.019 0.000 0.806 96 E CB -0.014 29.691 29.700 0.009 0.000 0.750 96 E HN 0.347 nan 8.360 nan 0.000 0.458 97 I N 0.943 121.513 120.570 0.001 0.000 2.113 97 I HA -0.312 3.858 4.170 0.000 0.000 0.238 97 I C 2.342 178.484 176.117 0.043 0.000 1.070 97 I CA 1.119 62.418 61.300 -0.002 0.000 1.332 97 I CB -0.245 37.736 38.000 -0.032 0.000 1.044 97 I HN 0.106 nan 8.210 nan 0.000 0.402 98 L N 0.172 121.434 121.223 0.066 0.000 2.046 98 L HA -0.216 4.124 4.340 0.000 0.000 0.208 98 L C 2.487 179.487 176.870 0.215 0.000 1.077 98 L CA 1.517 56.446 54.840 0.148 0.000 0.747 98 L CB -0.665 41.425 42.059 0.052 0.000 0.896 98 L HN 0.294 nan 8.230 nan 0.000 0.432 99 E N -0.016 120.258 120.200 0.123 0.000 2.107 99 E HA -0.120 4.230 4.350 0.000 0.000 0.191 99 E C 2.261 178.912 176.600 0.084 0.000 0.982 99 E CA 0.884 57.347 56.400 0.104 0.000 0.809 99 E CB -0.250 29.493 29.700 0.072 0.000 0.756 99 E HN 0.551 nan 8.360 nan 0.000 0.459 100 G N 1.362 110.210 108.800 0.080 0.000 2.448 100 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 100 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 100 G C 1.475 176.434 174.900 0.099 0.000 1.127 100 G CA 0.241 45.402 45.100 0.102 0.000 0.766 100 G HN 0.113 nan 8.290 nan 0.000 0.552 101 L N -0.521 120.687 121.223 -0.026 0.000 2.610 101 L HA 0.086 4.426 4.340 0.000 0.000 0.232 101 L C 0.984 177.683 176.870 -0.286 0.000 1.149 101 L CA 0.253 54.923 54.840 -0.282 0.000 0.872 101 L CB -0.004 41.986 42.059 -0.116 0.000 0.992 101 L HN 0.092 nan 8.230 nan 0.000 0.447 102 K N -1.974 118.361 120.400 -0.108 0.000 3.423 102 K HA -0.169 4.151 4.320 0.000 0.000 0.306 102 K C -0.320 176.142 176.600 -0.229 0.000 1.331 102 K CA 0.655 56.866 56.287 -0.125 0.000 0.905 102 K CB -2.469 29.979 32.500 -0.087 0.000 1.332 102 K HN 0.127 nan 8.250 nan 0.000 0.473 103 F N 1.697 121.647 119.950 0.000 0.000 2.418 103 F HA 0.258 4.785 4.527 0.000 0.000 0.341 103 F C 1.440 177.233 175.800 -0.011 0.000 1.120 103 F CA -0.654 57.334 58.000 -0.019 0.000 1.232 103 F CB 0.438 39.414 39.000 -0.041 0.000 1.175 103 F HN -0.093 nan 8.300 nan 0.000 0.569 104 N N 3.477 122.291 118.700 0.190 0.000 2.457 104 N HA 0.185 4.926 4.740 0.000 0.000 0.250 104 N C 0.356 175.917 175.510 0.085 0.000 0.982 104 N CA -0.112 53.000 53.050 0.103 0.000 0.941 104 N CB 0.814 39.339 38.487 0.064 0.000 1.120 104 N HN 0.682 nan 8.380 nan 0.000 0.505 105 L N 2.126 123.384 121.223 0.059 0.000 2.465 105 L HA -0.058 4.282 4.340 0.000 0.000 0.224 105 L C 2.182 179.055 176.870 0.005 0.000 1.145 105 L CA 0.943 55.795 54.840 0.019 0.000 0.834 105 L CB -0.370 41.695 42.059 0.010 0.000 0.944 105 L HN 0.607 nan 8.230 nan 0.000 0.451 106 T N -3.536 111.027 114.554 0.014 0.000 3.023 106 T HA -0.061 4.289 4.350 0.000 0.000 0.266 106 T C 1.668 176.370 174.700 0.003 0.000 1.093 106 T CA 1.294 63.398 62.100 0.006 0.000 1.129 106 T CB -0.003 68.871 68.868 0.009 0.000 0.899 106 T HN 0.441 nan 8.240 nan 0.000 0.491 107 E N 0.365 120.571 120.200 0.010 0.000 2.447 107 E HA 0.308 4.659 4.350 0.000 0.000 0.204 107 E C 1.003 177.601 176.600 -0.003 0.000 0.977 107 E CA 0.374 56.779 56.400 0.007 0.000 0.950 107 E CB 0.101 29.812 29.700 0.019 0.000 0.975 107 E HN 0.649 nan 8.360 nan 0.000 0.496 108 T N 1.101 115.648 114.554 -0.010 0.000 2.881 108 T HA 0.487 4.837 4.350 0.000 0.000 0.290 108 T C -0.124 174.516 174.700 -0.101 0.000 1.000 108 T CA -0.141 61.925 62.100 -0.055 0.000 0.978 108 T CB 1.622 70.462 68.868 -0.048 0.000 0.997 108 T HN 0.343 nan 8.240 nan 0.000 0.443 109 S N 1.429 117.057 115.700 -0.120 0.000 2.580 109 S HA 0.234 4.704 4.470 0.000 0.000 0.274 109 S C 1.207 175.685 174.600 -0.203 0.000 1.329 109 S CA -0.847 57.279 58.200 -0.124 0.000 1.036 109 S CB 1.431 64.576 63.200 -0.091 0.000 0.919 109 S HN 0.857 nan 8.310 nan 0.000 0.515 110 E N 2.036 122.131 120.200 -0.175 0.000 2.118 110 E HA -0.231 4.119 4.350 0.000 0.000 0.195 110 E C 2.020 178.462 176.600 -0.263 0.000 0.992 110 E CA 1.321 57.578 56.400 -0.239 0.000 0.804 110 E CB -0.425 29.221 29.700 -0.090 0.000 0.741 110 E HN 0.877 nan 8.360 nan 0.000 0.458 111 A N 1.025 123.782 122.820 -0.104 0.000 1.902 111 A HA -0.216 4.104 4.320 0.000 0.000 0.217 111 A C 2.094 179.614 177.584 -0.107 0.000 1.181 111 A CA 2.279 54.297 52.037 -0.032 0.000 0.623 111 A CB -1.310 17.680 19.000 -0.016 0.000 0.818 111 A HN 0.561 nan 8.150 nan 0.000 0.443 112 D N -0.056 120.246 120.400 -0.164 0.000 2.178 112 D HA -0.048 4.593 4.640 0.000 0.000 0.201 112 D C 1.823 177.950 176.300 -0.289 0.000 0.980 112 D CA 1.415 55.302 54.000 -0.188 0.000 0.842 112 D CB -0.606 40.091 40.800 -0.171 0.000 0.948 112 D HN 0.528 nan 8.370 nan 0.000 0.472 113 I N 0.218 120.519 120.570 -0.449 0.000 2.226 113 I HA -0.186 3.984 4.170 0.000 0.000 0.245 113 I C 2.489 178.400 176.117 -0.344 0.000 1.100 113 I CA 1.225 62.145 61.300 -0.632 0.000 1.374 113 I CB -0.369 37.079 38.000 -0.920 0.000 1.057 113 I HN 0.355 nan 8.210 nan 0.000 0.413 114 H N 0.560 119.593 119.070 -0.061 0.000 2.428 114 H HA -0.091 4.466 4.556 0.000 0.000 0.296 114 H C 2.541 177.765 175.328 -0.173 0.000 1.062 114 H CA 1.721 57.759 56.048 -0.016 0.000 1.350 114 H CB -0.529 29.233 29.762 0.000 0.000 1.403 114 H HN 0.489 nan 8.280 nan 0.000 0.533 115 Q N 1.268 121.032 119.800 -0.060 0.000 2.230 115 Q HA 0.036 4.376 4.340 0.000 0.000 0.202 115 Q C 2.650 178.580 176.000 -0.117 0.000 0.963 115 Q CA 1.160 56.904 55.803 -0.098 0.000 0.866 115 Q CB -1.031 27.654 28.738 -0.087 0.000 0.931 115 Q HN 0.586 nan 8.270 nan 0.000 0.452 116 G N -0.423 108.277 108.800 -0.168 0.000 2.454 116 G HA2 -0.048 3.912 3.960 0.000 0.000 0.214 116 G HA3 -0.048 3.912 3.960 0.000 0.000 0.214 116 G C 1.297 176.097 174.900 -0.167 0.000 1.217 116 G CA 0.869 45.834 45.100 -0.226 0.000 0.799 116 G HN 0.506 nan 8.290 nan 0.000 0.538 117 F N 2.042 121.989 119.950 -0.005 0.000 2.216 117 F HA 0.063 4.590 4.527 0.000 0.000 0.300 117 F C 2.808 178.564 175.800 -0.074 0.000 1.085 117 F CA 0.561 58.581 58.000 0.034 0.000 1.326 117 F CB -0.780 38.344 39.000 0.206 0.000 1.027 117 F HN 0.188 nan 8.300 nan 0.000 0.497 118 G N -1.122 107.652 108.800 -0.044 0.000 2.453 118 G HA2 -0.305 3.655 3.960 0.000 0.000 0.215 118 G HA3 -0.305 3.655 3.960 0.000 0.000 0.215 118 G C 1.679 176.528 174.900 -0.084 0.000 1.201 118 G CA 1.467 46.453 45.100 -0.190 0.000 0.784 118 G HN 0.511 nan 8.290 nan 0.000 0.545 119 H N 0.031 119.064 119.070 -0.062 0.000 2.352 119 H HA 0.079 4.635 4.556 0.000 0.000 0.299 119 H C 2.463 177.785 175.328 -0.009 0.000 1.097 119 H CA 1.810 57.835 56.048 -0.038 0.000 1.311 119 H CB -0.539 29.199 29.762 -0.041 0.000 1.377 119 H HN 0.315 nan 8.280 nan 0.000 0.504 120 L N 0.570 121.802 121.223 0.016 0.000 2.017 120 L HA -0.074 4.267 4.340 0.000 0.000 0.208 120 L C 2.463 179.359 176.870 0.045 0.000 1.073 120 L CA 1.849 56.715 54.840 0.043 0.000 0.745 120 L CB -0.675 41.435 42.059 0.085 0.000 0.894 120 L HN 0.540 nan 8.230 nan 0.000 0.432 121 L N -0.799 120.458 121.223 0.057 0.000 2.141 121 L HA -0.188 4.152 4.340 0.000 0.000 0.209 121 L C 2.981 179.860 176.870 0.014 0.000 1.094 121 L CA 1.330 56.194 54.840 0.040 0.000 0.763 121 L CB -1.156 40.941 42.059 0.063 0.000 0.908 121 L HN 0.514 nan 8.230 nan 0.000 0.437 122 Q N 0.129 119.929 119.800 0.001 0.000 2.291 122 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 122 Q C 2.262 178.264 176.000 0.002 0.000 0.976 122 Q CA 1.441 57.241 55.803 -0.005 0.000 0.875 122 Q CB -0.652 28.074 28.738 -0.021 0.000 0.927 122 Q HN 0.362 nan 8.270 nan 0.000 0.450 123 R N -1.084 119.420 120.500 0.007 0.000 2.156 123 R HA 0.146 4.486 4.340 0.000 0.000 0.207 123 R C 1.917 178.226 176.300 0.015 0.000 1.040 123 R CA 0.769 56.876 56.100 0.011 0.000 1.013 123 R CB -0.017 30.291 30.300 0.013 0.000 0.931 123 R HN 0.470 nan 8.270 nan 0.000 0.465 124 L N 1.457 122.689 121.223 0.014 0.000 2.127 124 L HA 0.002 4.343 4.340 0.000 0.000 0.203 124 L C 1.635 178.509 176.870 0.006 0.000 1.080 124 L CA 1.420 56.267 54.840 0.012 0.000 0.768 124 L CB -0.492 41.570 42.059 0.005 0.000 0.924 124 L HN 0.101 nan 8.230 nan 0.000 0.444 125 N N -0.534 118.166 118.700 -0.001 0.000 2.453 125 N HA -0.099 4.641 4.740 0.000 0.000 0.183 125 N C 0.271 175.787 175.510 0.010 0.000 1.041 125 N CA 0.421 53.469 53.050 -0.004 0.000 0.900 125 N CB -0.113 38.374 38.487 -0.000 0.000 0.961 125 N HN 0.430 nan 8.380 nan 0.000 0.443 126 Q N 1.732 121.540 119.800 0.014 0.000 2.286 126 Q HA 0.208 4.548 4.340 0.000 0.000 0.267 126 Q C -2.210 173.802 176.000 0.020 0.000 1.028 126 Q CA -1.381 54.433 55.803 0.017 0.000 0.901 126 Q CB 0.449 29.197 28.738 0.016 0.000 1.183 126 Q HN 0.132 nan 8.270 nan 0.000 0.392 127 P HA 0.046 nan 4.420 nan 0.000 0.267 127 P C -0.575 176.738 177.300 0.022 0.000 1.209 127 P CA 0.121 63.233 63.100 0.020 0.000 0.763 127 P CB 0.586 32.297 31.700 0.018 0.000 0.816 128 K N 2.867 123.283 120.400 0.026 0.000 2.581 128 K HA 0.259 4.579 4.320 0.000 0.000 0.249 128 K C -0.872 175.750 176.600 0.036 0.000 0.966 128 K CA -0.537 55.768 56.287 0.030 0.000 0.811 128 K CB 0.398 32.917 32.500 0.032 0.000 1.223 128 K HN 0.594 nan 8.250 nan 0.000 0.438 129 D N 2.366 122.788 120.400 0.036 0.000 2.837 129 D HA -0.251 4.390 4.640 0.000 0.000 0.230 129 D C 0.610 176.936 176.300 0.044 0.000 1.152 129 D CA 2.328 56.355 54.000 0.044 0.000 0.736 129 D CB -1.374 39.460 40.800 0.057 0.000 1.084 129 D HN 1.414 nan 8.370 nan 0.000 0.429 130 Q N -3.736 116.080 119.800 0.027 0.000 2.503 130 Q HA -0.194 4.146 4.340 0.000 0.000 0.267 130 Q C -0.081 175.915 176.000 -0.007 0.000 1.030 130 Q CA 1.536 57.345 55.803 0.010 0.000 1.041 130 Q CB -2.238 26.509 28.738 0.015 0.000 1.406 130 Q HN 0.647 nan 8.270 nan 0.000 0.524 131 V N 0.786 120.706 119.914 0.010 0.000 2.409 131 V HA 0.686 4.806 4.120 0.000 0.000 0.291 131 V C 0.109 176.219 176.094 0.027 0.000 1.020 131 V CA -0.146 62.158 62.300 0.007 0.000 0.848 131 V CB 1.963 33.814 31.823 0.046 0.000 0.990 131 V HN 0.645 nan 8.190 nan 0.000 0.430 132 Q N 4.702 124.520 119.800 0.030 0.000 2.303 132 Q HA 0.484 4.825 4.340 0.000 0.000 0.267 132 Q C -1.551 174.510 176.000 0.100 0.000 1.011 132 Q CA -0.637 55.193 55.803 0.045 0.000 0.740 132 Q CB 1.749 30.499 28.738 0.019 0.000 1.250 132 Q HN 0.626 nan 8.270 nan 0.000 0.458 133 I N 3.108 123.727 120.570 0.081 0.000 2.307 133 I HA 0.241 4.411 4.170 0.000 0.000 0.287 133 I C -0.167 175.910 176.117 -0.066 0.000 1.054 133 I CA -0.170 61.174 61.300 0.074 0.000 1.218 133 I CB 0.949 38.962 38.000 0.022 0.000 1.398 133 I HN 0.454 nan 8.210 nan 0.000 0.475 134 S N 4.595 120.158 115.700 -0.229 0.000 2.475 134 S HA 0.548 5.018 4.470 0.000 0.000 0.281 134 S C 0.277 174.706 174.600 -0.285 0.000 1.198 134 S CA -0.240 57.726 58.200 -0.389 0.000 1.063 134 S CB 1.532 64.154 63.200 -0.963 0.000 0.972 134 S HN 0.703 nan 8.310 nan 0.000 0.486 135 T N 1.829 116.287 114.554 -0.160 0.000 2.894 135 T HA 0.770 5.120 4.350 0.000 0.000 0.309 135 T C -0.695 173.695 174.700 -0.516 0.000 1.208 135 T CA -0.356 61.546 62.100 -0.330 0.000 1.016 135 T CB 1.575 70.311 68.868 -0.220 0.000 1.192 135 T HN 0.848 nan 8.240 nan 0.000 0.491 136 G N 1.245 109.445 108.800 -0.999 0.000 2.667 136 G HA2 0.580 4.540 3.960 0.000 0.000 0.294 136 G HA3 0.580 4.540 3.960 0.000 0.000 0.294 136 G C -1.614 173.052 174.900 -0.390 0.000 1.467 136 G CA -0.487 44.245 45.100 -0.613 0.000 0.852 136 G HN 0.777 nan 8.290 nan 0.000 0.521 137 S N -1.251 114.420 115.700 -0.049 0.000 2.599 137 S HA 0.966 5.436 4.470 0.000 0.000 0.287 137 S C -0.356 174.351 174.600 0.179 0.000 1.105 137 S CA -0.042 58.193 58.200 0.059 0.000 0.899 137 S CB 1.942 65.127 63.200 -0.026 0.000 1.100 137 S HN 1.926 nan 8.310 nan 0.000 0.482 138 A N 1.657 124.601 122.820 0.208 0.000 2.589 138 A HA 0.756 5.076 4.320 0.000 0.000 0.296 138 A C -1.921 175.702 177.584 0.065 0.000 1.062 138 A CA -0.643 51.461 52.037 0.113 0.000 0.686 138 A CB 0.877 20.013 19.000 0.225 0.000 1.282 138 A HN 0.663 nan 8.150 nan 0.000 0.404 139 L N 0.894 122.033 121.223 -0.140 0.000 2.329 139 L HA 0.694 5.034 4.340 0.000 0.000 0.279 139 L C -1.361 175.346 176.870 -0.272 0.000 1.014 139 L CA -0.359 54.452 54.840 -0.048 0.000 0.814 139 L CB 1.573 43.631 42.059 -0.002 0.000 1.257 139 L HN 0.662 nan 8.230 nan 0.000 0.424 140 F N 3.641 123.721 119.950 0.216 0.000 2.496 140 F HA 0.505 5.032 4.527 0.000 0.000 0.341 140 F C -0.140 175.888 175.800 0.380 0.000 1.134 140 F CA -0.574 57.589 58.000 0.273 0.000 0.968 140 F CB 1.509 40.690 39.000 0.302 0.000 1.205 140 F HN 0.116 nan 8.300 nan 0.000 0.436 141 I N 2.510 123.302 120.570 0.370 0.000 2.441 141 I HA 0.245 4.415 4.170 0.000 0.000 0.295 141 I C 0.027 176.339 176.117 0.324 0.000 0.994 141 I CA -1.049 60.442 61.300 0.318 0.000 1.144 141 I CB 1.712 39.782 38.000 0.118 0.000 1.314 141 I HN 0.622 nan 8.210 nan 0.000 0.445 142 E N 4.074 124.523 120.200 0.414 0.000 2.442 142 E HA 0.125 4.475 4.350 0.000 0.000 0.262 142 E C 1.010 177.689 176.600 0.131 0.000 1.004 142 E CA 0.092 56.688 56.400 0.328 0.000 0.928 142 E CB 0.504 30.407 29.700 0.338 0.000 0.937 142 E HN 0.649 nan 8.360 nan 0.000 0.446 143 K N 3.815 124.255 120.400 0.068 0.000 2.160 143 K HA -0.203 4.117 4.320 0.000 0.000 0.206 143 K C 1.971 178.593 176.600 0.037 0.000 1.047 143 K CA 1.996 58.302 56.287 0.032 0.000 0.930 143 K CB -0.820 31.685 32.500 0.008 0.000 0.720 143 K HN 0.613 nan 8.250 nan 0.000 0.450 144 R N 0.402 120.931 120.500 0.048 0.000 2.159 144 R HA -0.062 4.278 4.340 0.000 0.000 0.237 144 R C 0.606 176.923 176.300 0.027 0.000 1.131 144 R CA 0.946 57.067 56.100 0.036 0.000 0.982 144 R CB -0.035 30.289 30.300 0.040 0.000 0.868 144 R HN 0.674 nan 8.270 nan 0.000 0.453 145 Q N 0.406 120.226 119.800 0.032 0.000 2.235 145 Q HA 0.244 4.585 4.340 0.000 0.000 0.256 145 Q C -0.732 175.273 176.000 0.009 0.000 0.951 145 Q CA -0.408 55.404 55.803 0.016 0.000 0.890 145 Q CB 1.952 30.699 28.738 0.015 0.000 1.279 145 Q HN 0.064 nan 8.270 nan 0.000 0.444 146 Q N 1.233 121.031 119.800 -0.004 0.000 2.230 146 Q HA 0.464 4.804 4.340 0.000 0.000 0.253 146 Q C -0.765 175.223 176.000 -0.020 0.000 0.919 146 Q CA -0.409 55.390 55.803 -0.007 0.000 0.908 146 Q CB 1.504 30.238 28.738 -0.006 0.000 1.245 146 Q HN 0.476 nan 8.270 nan 0.000 0.437 147 I N 2.680 123.241 120.570 -0.015 0.000 2.336 147 I HA 0.194 4.364 4.170 0.000 0.000 0.292 147 I C -0.368 175.754 176.117 0.008 0.000 0.991 147 I CA -0.476 60.814 61.300 -0.017 0.000 1.227 147 I CB 0.842 38.840 38.000 -0.005 0.000 1.366 147 I HN 0.353 nan 8.210 nan 0.000 0.466 148 L N 5.748 126.981 121.223 0.017 0.000 2.410 148 L HA 0.081 4.421 4.340 0.000 0.000 0.273 148 L C 1.764 178.678 176.870 0.073 0.000 1.144 148 L CA -0.138 54.725 54.840 0.038 0.000 0.863 148 L CB 0.978 43.058 42.059 0.035 0.000 1.140 148 L HN 0.802 nan 8.230 nan 0.000 0.463 149 T N -1.119 113.454 114.554 0.032 0.000 2.720 149 T HA -0.261 4.089 4.350 0.000 0.000 0.268 149 T C 1.536 176.242 174.700 0.010 0.000 1.037 149 T CA 1.400 63.507 62.100 0.012 0.000 1.144 149 T CB -0.101 68.765 68.868 -0.003 0.000 0.864 149 T HN 0.669 nan 8.240 nan 0.000 0.444 150 E N 0.811 121.027 120.200 0.026 0.000 2.086 150 E HA -0.201 4.149 4.350 0.000 0.000 0.200 150 E C 1.797 178.414 176.600 0.028 0.000 1.012 150 E CA 1.688 58.101 56.400 0.021 0.000 0.812 150 E CB -0.755 28.964 29.700 0.033 0.000 0.743 150 E HN 0.632 nan 8.360 nan 0.000 0.453 151 F N 0.880 120.793 119.950 -0.061 0.000 2.146 151 F HA -0.097 4.430 4.527 0.000 0.000 0.298 151 F C 2.267 178.017 175.800 -0.084 0.000 1.096 151 F CA 1.777 59.733 58.000 -0.073 0.000 1.275 151 F CB -0.309 38.646 39.000 -0.076 0.000 1.008 151 F HN 0.062 nan 8.300 nan 0.000 0.480 152 Q N 0.098 119.827 119.800 -0.119 0.000 2.124 152 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 152 Q C 2.120 177.971 176.000 -0.248 0.000 0.977 152 Q CA 1.907 57.569 55.803 -0.235 0.000 0.850 152 Q CB -0.184 28.497 28.738 -0.096 0.000 0.901 152 Q HN 0.593 nan 8.270 nan 0.000 0.429 153 E N 0.510 120.610 120.200 -0.167 0.000 2.051 153 E HA -0.170 4.181 4.350 0.000 0.000 0.192 153 E C 1.919 178.417 176.600 -0.170 0.000 0.991 153 E CA 0.910 57.228 56.400 -0.136 0.000 0.799 153 E CB 0.075 29.724 29.700 -0.086 0.000 0.748 153 E HN 0.202 nan 8.360 nan 0.000 0.449 154 K N 0.444 120.718 120.400 -0.210 0.000 2.097 154 K HA -0.118 4.203 4.320 0.000 0.000 0.206 154 K C 2.198 178.633 176.600 -0.274 0.000 1.049 154 K CA 1.015 57.167 56.287 -0.225 0.000 0.933 154 K CB -0.126 32.243 32.500 -0.218 0.000 0.717 154 K HN 0.051 nan 8.250 nan 0.000 0.442 155 A N 1.909 124.455 122.820 -0.457 0.000 1.877 155 A HA -0.228 4.093 4.320 0.000 0.000 0.216 155 A C 2.370 179.850 177.584 -0.174 0.000 1.186 155 A CA 2.523 54.320 52.037 -0.400 0.000 0.620 155 A CB -0.764 17.819 19.000 -0.695 0.000 0.822 155 A HN 0.343 nan 8.150 nan 0.000 0.443 156 K N -1.154 119.136 120.400 -0.183 0.000 2.025 156 K HA -0.077 4.243 4.320 0.000 0.000 0.207 156 K C 2.165 178.714 176.600 -0.084 0.000 1.049 156 K CA 2.168 58.392 56.287 -0.104 0.000 0.933 156 K CB -1.779 30.662 32.500 -0.099 0.000 0.714 156 K HN 0.469 nan 8.250 nan 0.000 0.438 157 T N 1.311 115.801 114.554 -0.107 0.000 2.622 157 T HA -0.066 4.284 4.350 0.000 0.000 0.266 157 T C 2.046 176.667 174.700 -0.132 0.000 1.047 157 T CA 1.659 63.697 62.100 -0.103 0.000 1.159 157 T CB -0.255 68.551 68.868 -0.103 0.000 0.863 157 T HN 0.342 nan 8.240 nan 0.000 0.422 158 L N -1.421 119.694 121.223 -0.181 0.000 2.179 158 L HA 0.071 4.411 4.340 0.000 0.000 0.208 158 L C 1.478 178.035 176.870 -0.521 0.000 1.096 158 L CA 1.141 55.768 54.840 -0.354 0.000 0.779 158 L CB -0.076 41.725 42.059 -0.431 0.000 0.922 158 L HN 0.306 nan 8.230 nan 0.000 0.443 159 Y N -1.926 118.325 120.300 -0.082 0.000 2.563 159 Y HA 0.166 4.716 4.550 0.000 0.000 0.250 159 Y C 0.433 176.300 175.900 -0.055 0.000 1.126 159 Y CA -0.792 57.270 58.100 -0.062 0.000 1.231 159 Y CB 0.418 38.827 38.460 -0.086 0.000 1.288 159 Y HN -0.033 nan 8.280 nan 0.000 0.537 160 Q N -0.269 119.559 119.800 0.045 0.000 2.461 160 Q HA -0.199 4.141 4.340 0.000 0.000 0.273 160 Q C -0.157 175.879 176.000 0.060 0.000 1.163 160 Q CA 0.956 56.781 55.803 0.037 0.000 0.929 160 Q CB -1.538 27.225 28.738 0.041 0.000 1.334 160 Q HN 0.461 nan 8.270 nan 0.000 0.499 161 A N -0.406 122.433 122.820 0.033 0.000 2.322 161 A HA 0.808 5.128 4.320 0.000 0.000 0.327 161 A C -0.183 177.337 177.584 -0.106 0.000 1.134 161 A CA -0.553 51.489 52.037 0.008 0.000 0.831 161 A CB 1.398 20.392 19.000 -0.011 0.000 1.288 161 A HN 0.195 nan 8.150 nan 0.000 0.472 162 E N -0.628 119.466 120.200 -0.176 0.000 2.369 162 E HA 0.611 4.961 4.350 0.000 0.000 0.270 162 E C -0.981 175.262 176.600 -0.594 0.000 0.909 162 E CA -0.958 55.172 56.400 -0.450 0.000 0.775 162 E CB 2.437 31.719 29.700 -0.697 0.000 1.270 162 E HN 0.819 nan 8.360 nan 0.000 0.445 163 A N 2.089 124.539 122.820 -0.617 0.000 2.303 163 A HA 0.691 5.011 4.320 0.000 0.000 0.320 163 A C -1.358 175.803 177.584 -0.706 0.000 1.192 163 A CA -0.398 51.353 52.037 -0.477 0.000 0.821 163 A CB 0.162 19.115 19.000 -0.078 0.000 1.188 163 A HN 0.423 nan 8.150 nan 0.000 0.492 164 F N 0.301 120.001 119.950 -0.416 0.000 2.538 164 F HA 0.510 5.037 4.527 0.000 0.000 0.325 164 F C 0.917 176.646 175.800 -0.119 0.000 1.066 164 F CA -0.348 57.471 58.000 -0.301 0.000 0.946 164 F CB 2.310 41.041 39.000 -0.447 0.000 1.199 164 F HN 0.431 nan 8.300 nan 0.000 0.473 165 T N 2.149 116.801 114.554 0.162 0.000 2.832 165 T HA 0.639 4.989 4.350 0.000 0.000 0.296 165 T C -0.379 174.358 174.700 0.062 0.000 0.968 165 T CA -0.227 61.928 62.100 0.091 0.000 1.107 165 T CB 0.549 69.450 68.868 0.055 0.000 0.916 165 T HN 0.688 nan 8.240 nan 0.000 0.517 166 A N 2.688 125.458 122.820 -0.083 0.000 2.435 166 A HA 0.593 4.913 4.320 0.000 0.000 0.304 166 A C -0.780 176.522 177.584 -0.469 0.000 1.064 166 A CA -0.809 51.009 52.037 -0.364 0.000 0.727 166 A CB 1.346 19.913 19.000 -0.721 0.000 1.284 166 A HN 0.660 nan 8.150 nan 0.000 0.415 167 D N 1.777 121.967 120.400 -0.350 0.000 2.479 167 D HA 0.408 5.048 4.640 0.000 0.000 0.218 167 D C -0.056 176.127 176.300 -0.194 0.000 1.131 167 D CA -0.268 53.615 54.000 -0.195 0.000 0.916 167 D CB -0.247 40.499 40.800 -0.090 0.000 1.022 167 D HN 0.301 nan 8.370 nan 0.000 0.515 168 F N 1.153 121.121 119.950 0.029 0.000 2.456 168 F HA -0.047 4.480 4.527 0.000 0.000 0.298 168 F C 2.354 178.161 175.800 0.012 0.000 1.104 168 F CA 0.398 58.410 58.000 0.019 0.000 1.435 168 F CB -0.056 38.961 39.000 0.029 0.000 1.078 168 F HN 0.380 nan 8.300 nan 0.000 0.546 169 Q N 0.432 120.328 119.800 0.160 0.000 2.368 169 Q HA -0.151 4.190 4.340 0.000 0.000 0.210 169 Q C 0.204 176.240 176.000 0.059 0.000 0.982 169 Q CA 0.976 56.834 55.803 0.093 0.000 0.884 169 Q CB -0.500 28.277 28.738 0.065 0.000 0.933 169 Q HN 0.539 nan 8.270 nan 0.000 0.460 170 Q N 0.437 120.263 119.800 0.043 0.000 2.626 170 Q HA 0.185 4.525 4.340 0.000 0.000 0.239 170 Q C -2.035 173.980 176.000 0.024 0.000 1.101 170 Q CA -1.754 54.062 55.803 0.021 0.000 0.918 170 Q CB 1.204 29.940 28.738 -0.003 0.000 1.151 170 Q HN -0.016 nan 8.270 nan 0.000 0.531 171 P HA -0.324 nan 4.420 nan 0.000 0.214 171 P C 1.602 178.916 177.300 0.023 0.000 1.169 171 P CA 2.202 65.335 63.100 0.056 0.000 0.908 171 P CB 0.262 31.989 31.700 0.046 0.000 0.791 172 R N 0.491 120.995 120.500 0.006 0.000 2.105 172 R HA -0.224 4.116 4.340 0.000 0.000 0.239 172 R C 2.250 178.535 176.300 -0.025 0.000 1.135 172 R CA 2.304 58.399 56.100 -0.009 0.000 0.967 172 R CB -2.240 28.055 30.300 -0.009 0.000 0.861 172 R HN 0.403 nan 8.270 nan 0.000 0.442 173 Q N -0.793 118.989 119.800 -0.030 0.000 2.049 173 Q HA -0.009 4.331 4.340 0.000 0.000 0.198 173 Q C 2.444 178.395 176.000 -0.082 0.000 0.971 173 Q CA 1.474 57.247 55.803 -0.050 0.000 0.833 173 Q CB -0.280 28.430 28.738 -0.047 0.000 0.896 173 Q HN 0.600 nan 8.270 nan 0.000 0.434 174 A N 1.411 124.176 122.820 -0.091 0.000 1.898 174 A HA -0.199 4.121 4.320 0.000 0.000 0.216 174 A C 2.053 179.561 177.584 -0.127 0.000 1.181 174 A CA 1.618 53.561 52.037 -0.157 0.000 0.620 174 A CB -0.576 18.319 19.000 -0.175 0.000 0.819 174 A HN 0.412 nan 8.150 nan 0.000 0.442 175 K N -0.072 120.295 120.400 -0.054 0.000 2.074 175 K HA -0.198 4.122 4.320 0.000 0.000 0.209 175 K C 2.190 178.738 176.600 -0.086 0.000 1.048 175 K CA 1.897 58.152 56.287 -0.054 0.000 0.926 175 K CB -0.120 32.367 32.500 -0.021 0.000 0.713 175 K HN 0.282 nan 8.250 nan 0.000 0.444 176 K N 0.471 120.825 120.400 -0.077 0.000 2.103 176 K HA -0.082 4.238 4.320 0.000 0.000 0.204 176 K C 1.986 178.530 176.600 -0.093 0.000 1.052 176 K CA 1.101 57.345 56.287 -0.072 0.000 0.945 176 K CB -0.649 31.819 32.500 -0.054 0.000 0.722 176 K HN 0.342 nan 8.250 nan 0.000 0.443 177 L N 0.816 121.962 121.223 -0.128 0.000 2.046 177 L HA -0.005 4.335 4.340 0.000 0.000 0.208 177 L C 2.008 178.753 176.870 -0.207 0.000 1.077 177 L CA 1.722 56.473 54.840 -0.149 0.000 0.747 177 L CB -0.357 41.603 42.059 -0.165 0.000 0.896 177 L HN 0.199 nan 8.230 nan 0.000 0.432 178 I N -0.119 120.223 120.570 -0.379 0.000 2.163 178 I HA -0.269 3.902 4.170 0.000 0.000 0.240 178 I C 2.100 178.145 176.117 -0.122 0.000 1.081 178 I CA 1.284 62.265 61.300 -0.531 0.000 1.353 178 I CB -0.638 36.990 38.000 -0.621 0.000 1.054 178 I HN 0.343 nan 8.210 nan 0.000 0.407 179 N N 0.800 119.443 118.700 -0.095 0.000 2.166 179 N HA -0.177 4.563 4.740 0.000 0.000 0.186 179 N C 1.449 176.945 175.510 -0.023 0.000 1.019 179 N CA 1.317 54.343 53.050 -0.040 0.000 0.856 179 N CB -0.465 37.992 38.487 -0.050 0.000 0.993 179 N HN 0.314 nan 8.380 nan 0.000 0.426 180 D N -0.244 120.143 120.400 -0.022 0.000 2.117 180 D HA -0.147 4.494 4.640 0.000 0.000 0.197 180 D C 1.796 178.113 176.300 0.029 0.000 0.987 180 D CA 0.643 54.637 54.000 -0.010 0.000 0.829 180 D CB -0.335 40.455 40.800 -0.016 0.000 0.961 180 D HN 0.318 nan 8.370 nan 0.000 0.460 181 Y N 1.120 121.394 120.300 -0.044 0.000 2.145 181 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 181 Y C 2.104 178.039 175.900 0.058 0.000 1.145 181 Y CA 1.178 59.287 58.100 0.014 0.000 1.148 181 Y CB -0.307 38.208 38.460 0.090 0.000 0.981 181 Y HN -0.189 nan 8.280 nan 0.000 0.507 182 V N 0.888 120.812 119.914 0.017 0.000 2.453 182 V HA -0.211 3.909 4.120 0.000 0.000 0.247 182 V C 2.517 178.489 176.094 -0.204 0.000 1.048 182 V CA 1.960 64.197 62.300 -0.105 0.000 1.049 182 V CB -0.679 31.166 31.823 0.037 0.000 0.672 182 V HN 0.328 nan 8.190 nan 0.000 0.457 183 R N 0.429 120.848 120.500 -0.135 0.000 2.091 183 R HA -0.214 4.126 4.340 0.000 0.000 0.238 183 R C 2.447 178.662 176.300 -0.140 0.000 1.136 183 R CA 1.940 57.958 56.100 -0.136 0.000 0.959 183 R CB -0.210 30.035 30.300 -0.091 0.000 0.856 183 R HN 0.447 nan 8.270 nan 0.000 0.437 184 K N -0.110 120.208 120.400 -0.138 0.000 2.025 184 K HA -0.155 4.165 4.320 0.000 0.000 0.207 184 K C 2.048 178.561 176.600 -0.147 0.000 1.049 184 K CA 1.263 57.477 56.287 -0.122 0.000 0.933 184 K CB 0.073 32.513 32.500 -0.099 0.000 0.714 184 K HN 0.155 nan 8.250 nan 0.000 0.438 185 Q N 0.048 119.699 119.800 -0.248 0.000 2.084 185 Q HA -0.107 4.234 4.340 0.000 0.000 0.202 185 Q C 1.931 177.886 176.000 -0.075 0.000 0.978 185 Q CA 2.066 57.755 55.803 -0.190 0.000 0.844 185 Q CB -0.488 28.078 28.738 -0.286 0.000 0.898 185 Q HN 0.550 nan 8.270 nan 0.000 0.426 186 T N -2.296 112.159 114.554 -0.165 0.000 3.169 186 T HA 0.067 4.418 4.350 0.000 0.000 0.250 186 T C 0.245 174.897 174.700 -0.080 0.000 1.111 186 T CA -0.106 61.936 62.100 -0.096 0.000 1.010 186 T CB -0.033 68.628 68.868 -0.346 0.000 0.984 186 T HN 0.281 nan 8.240 nan 0.000 0.537 187 Q N 0.499 120.256 119.800 -0.073 0.000 2.423 187 Q HA -0.236 4.104 4.340 0.000 0.000 0.332 187 Q C 1.190 177.129 176.000 -0.102 0.000 1.355 187 Q CA 0.488 56.253 55.803 -0.064 0.000 0.947 187 Q CB -2.111 26.615 28.738 -0.019 0.000 1.189 187 Q HN 1.003 nan 8.270 nan 0.000 0.418 188 G N -0.622 108.097 108.800 -0.136 0.000 2.225 188 G HA2 -0.412 3.548 3.960 0.000 0.000 0.254 188 G HA3 -0.412 3.548 3.960 0.000 0.000 0.254 188 G C 0.479 175.255 174.900 -0.206 0.000 0.988 188 G CA 0.630 45.643 45.100 -0.145 0.000 0.625 188 G HN 0.398 nan 8.290 nan 0.000 0.527 189 M N 0.440 119.856 119.600 -0.307 0.000 2.175 189 M HA 0.359 4.839 4.480 0.000 0.000 0.264 189 M C 0.922 176.979 176.300 -0.405 0.000 1.063 189 M CA 1.517 56.535 55.300 -0.469 0.000 1.119 189 M CB -0.025 31.986 32.600 -0.982 0.000 1.377 189 M HN 0.314 nan 8.290 nan 0.000 0.415 190 I N -0.096 120.262 120.570 -0.354 0.000 2.439 190 I HA 0.326 4.496 4.170 0.000 0.000 0.285 190 I C 0.710 176.720 176.117 -0.180 0.000 1.021 190 I CA -0.439 60.717 61.300 -0.242 0.000 1.091 190 I CB 1.610 39.466 38.000 -0.241 0.000 1.242 190 I HN 0.024 nan 8.210 nan 0.000 0.439 191 K N 4.063 124.385 120.400 -0.129 0.000 2.335 191 K HA 0.276 4.596 4.320 0.000 0.000 0.195 191 K C 0.895 177.451 176.600 -0.073 0.000 1.058 191 K CA 0.580 56.807 56.287 -0.100 0.000 0.988 191 K CB 0.450 32.897 32.500 -0.089 0.000 0.880 191 K HN 0.698 nan 8.250 nan 0.000 0.513 192 E N 0.333 120.495 120.200 -0.063 0.000 3.352 192 E HA 0.245 4.595 4.350 0.000 0.000 0.254 192 E C 0.263 176.843 176.600 -0.032 0.000 1.229 192 E CA -0.211 56.162 56.400 -0.045 0.000 0.949 192 E CB 0.624 30.299 29.700 -0.042 0.000 1.373 192 E HN 0.159 nan 8.360 nan 0.000 0.392 193 L N 1.962 123.174 121.223 -0.019 0.000 2.191 193 L HA 0.086 4.426 4.340 0.000 0.000 0.212 193 L C -0.085 176.794 176.870 0.016 0.000 1.103 193 L CA 1.462 56.309 54.840 0.011 0.000 0.769 193 L CB 0.455 42.548 42.059 0.057 0.000 0.908 193 L HN 0.221 nan 8.230 nan 0.000 0.438 194 V N -0.685 119.229 119.914 0.001 0.000 2.656 194 V HA 0.699 4.820 4.120 0.000 0.000 0.307 194 V C 0.716 176.806 176.094 -0.006 0.000 1.051 194 V CA -0.055 62.247 62.300 0.004 0.000 0.893 194 V CB 1.209 33.033 31.823 0.002 0.000 0.999 194 V HN 0.384 nan 8.190 nan 0.000 0.426 195 S N 2.531 118.231 115.700 -0.001 0.000 2.232 195 S HA 0.576 5.046 4.470 0.000 0.000 0.240 195 S C 0.693 175.294 174.600 0.002 0.000 1.224 195 S CA 0.384 58.581 58.200 -0.005 0.000 1.019 195 S CB -0.180 nan 63.200 nan 0.000 1.039 195 S HN 0.947 nan 8.310 nan 0.000 0.439 196 D N 1.151 121.552 120.400 0.002 0.000 2.336 196 D HA 0.557 5.197 4.640 0.000 0.000 0.249 196 D C -0.237 176.072 176.300 0.014 0.000 1.213 196 D CA -0.319 53.686 54.000 0.008 0.000 0.870 196 D CB -0.447 40.355 40.800 0.004 0.000 1.076 196 D HN 0.480 nan 8.370 nan 0.000 0.483 197 L N 1.811 123.054 121.223 0.032 0.000 2.350 197 L HA 0.288 4.628 4.340 0.000 0.000 0.275 197 L C 0.884 177.770 176.870 0.027 0.000 1.099 197 L CA -0.916 53.944 54.840 0.034 0.000 0.808 197 L CB 1.601 43.714 42.059 0.089 0.000 1.149 197 L HN 0.587 nan 8.230 nan 0.000 0.442 198 D N 1.842 122.234 120.400 -0.013 0.000 2.414 198 D HA -0.001 4.639 4.640 0.000 0.000 0.242 198 D C 0.855 177.158 176.300 0.005 0.000 1.129 198 D CA 0.372 54.364 54.000 -0.014 0.000 0.885 198 D CB 1.555 42.331 40.800 -0.039 0.000 1.198 198 D HN 0.609 nan 8.370 nan 0.000 0.437 199 K N 3.619 124.036 120.400 0.027 0.000 2.147 199 K HA -0.160 4.160 4.320 0.000 0.000 0.205 199 K C 2.010 178.642 176.600 0.052 0.000 1.049 199 K CA 1.330 57.653 56.287 0.060 0.000 0.936 199 K CB -0.425 32.103 32.500 0.046 0.000 0.722 199 K HN 0.492 nan 8.250 nan 0.000 0.446 200 R N 0.765 121.268 120.500 0.004 0.000 2.313 200 R HA 0.089 4.429 4.340 0.000 0.000 0.199 200 R C 0.380 176.639 176.300 -0.068 0.000 0.958 200 R CA 0.182 56.276 56.100 -0.011 0.000 1.047 200 R CB -0.464 29.828 30.300 -0.013 0.000 0.955 200 R HN 0.276 nan 8.270 nan 0.000 0.481 201 T N 1.211 115.664 114.554 -0.169 0.000 2.866 201 T HA -0.008 4.342 4.350 0.000 0.000 0.293 201 T C 1.274 175.739 174.700 -0.392 0.000 1.005 201 T CA 0.416 62.262 62.100 -0.425 0.000 1.162 201 T CB 0.510 68.831 68.868 -0.912 0.000 0.968 201 T HN 0.159 nan 8.240 nan 0.000 0.530 202 L N 2.463 123.543 121.223 -0.239 0.000 2.253 202 L HA 0.407 4.747 4.340 0.000 0.000 0.205 202 L C 0.952 177.804 176.870 -0.030 0.000 1.078 202 L CA 0.555 55.355 54.840 -0.067 0.000 0.805 202 L CB 0.113 42.160 42.059 -0.019 0.000 0.963 202 L HN 0.550 nan 8.230 nan 0.000 0.459 203 M N 0.383 119.911 119.600 -0.120 0.000 2.294 203 M HA 0.392 4.872 4.480 0.000 0.000 0.280 203 M C -2.114 174.183 176.300 -0.005 0.000 1.085 203 M CA -0.375 54.934 55.300 0.016 0.000 0.969 203 M CB 2.369 34.992 32.600 0.038 0.000 1.770 203 M HN -0.303 nan 8.290 nan 0.000 0.485 204 V N 4.868 124.861 119.914 0.131 0.000 2.417 204 V HA 0.504 4.624 4.120 0.000 0.000 0.291 204 V C -0.735 175.517 176.094 0.263 0.000 1.024 204 V CA -0.829 61.574 62.300 0.172 0.000 0.861 204 V CB 1.570 33.507 31.823 0.190 0.000 0.985 204 V HN 0.772 nan 8.190 nan 0.000 0.436 205 L N 6.389 127.732 121.223 0.200 0.000 2.275 205 L HA 0.690 5.030 4.340 0.000 0.000 0.288 205 L C -0.436 176.574 176.870 0.234 0.000 1.046 205 L CA 0.310 55.267 54.840 0.196 0.000 0.805 205 L CB 1.457 43.590 42.059 0.125 0.000 1.193 205 L HN 0.457 nan 8.230 nan 0.000 0.426 206 V N 6.424 126.510 119.914 0.287 0.000 2.555 206 V HA 0.593 4.713 4.120 0.000 0.000 0.302 206 V C -0.509 175.756 176.094 0.284 0.000 1.038 206 V CA -0.652 61.840 62.300 0.319 0.000 0.887 206 V CB 1.827 33.913 31.823 0.439 0.000 0.991 206 V HN 0.939 nan 8.190 nan 0.000 0.434 207 N N 3.556 122.426 118.700 0.282 0.000 2.371 207 N HA 0.437 5.177 4.740 0.000 0.000 0.280 207 N C -2.050 173.621 175.510 0.269 0.000 1.084 207 N CA -0.273 52.909 53.050 0.221 0.000 0.892 207 N CB 2.787 41.410 38.487 0.227 0.000 1.653 207 N HN 0.653 nan 8.380 nan 0.000 0.480 208 Y N 1.733 122.139 120.300 0.176 0.000 2.588 208 Y HA 0.823 5.373 4.550 0.000 0.000 0.343 208 Y C -1.549 174.419 175.900 0.115 0.000 1.065 208 Y CA -1.043 57.127 58.100 0.116 0.000 1.038 208 Y CB 1.310 39.864 38.460 0.158 0.000 1.297 208 Y HN 0.430 nan 8.280 nan 0.000 0.467 209 I N 3.257 124.034 120.570 0.345 0.000 2.722 209 I HA 0.613 4.783 4.170 0.000 0.000 0.292 209 I C -2.034 174.371 176.117 0.480 0.000 1.267 209 I CA -0.847 60.590 61.300 0.229 0.000 1.036 209 I CB 2.071 40.021 38.000 -0.083 0.000 1.281 209 I HN 0.854 nan 8.210 nan 0.000 0.423 210 Y N 5.280 125.825 120.300 0.409 0.000 2.670 210 Y HA 0.832 5.382 4.550 0.000 0.000 0.334 210 Y C -1.657 174.560 175.900 0.528 0.000 1.185 210 Y CA -1.411 56.972 58.100 0.471 0.000 1.053 210 Y CB 1.177 39.789 38.460 0.253 0.000 1.298 210 Y HN 0.546 nan 8.280 nan 0.000 0.459 211 F N -0.760 119.375 119.950 0.309 0.000 2.668 211 F HA 0.822 5.349 4.527 0.000 0.000 0.309 211 F C -1.897 173.914 175.800 0.017 0.000 1.117 211 F CA -1.237 56.827 58.000 0.106 0.000 0.951 211 F CB 1.969 41.052 39.000 0.139 0.000 1.323 211 F HN 0.626 nan 8.300 nan 0.000 0.451 212 K N 1.860 122.018 120.400 -0.403 0.000 2.468 212 K HA 0.975 5.295 4.320 0.000 0.000 0.252 212 K C -1.560 174.713 176.600 -0.545 0.000 0.932 212 K CA 0.186 56.161 56.287 -0.520 0.000 0.794 212 K CB 1.072 33.456 32.500 -0.193 0.000 1.241 212 K HN 2.044 nan 8.250 nan 0.000 0.428 213 A N 2.909 125.342 122.820 -0.644 0.000 2.586 213 A HA 0.723 5.043 4.320 0.000 0.000 0.291 213 A C -1.687 175.702 177.584 -0.325 0.000 1.062 213 A CA -0.908 50.839 52.037 -0.483 0.000 0.666 213 A CB 1.382 19.889 19.000 -0.822 0.000 1.281 213 A HN 0.660 nan 8.150 nan 0.000 0.421 214 K N 0.394 120.747 120.400 -0.078 0.000 2.378 214 K HA 0.364 4.684 4.320 0.000 0.000 0.252 214 K C -1.436 175.286 176.600 0.204 0.000 0.931 214 K CA -0.247 56.042 56.287 0.003 0.000 0.794 214 K CB 1.930 34.453 32.500 0.040 0.000 1.181 214 K HN 0.682 nan 8.250 nan 0.000 0.425 215 W N 3.095 124.541 121.300 0.242 0.000 2.223 215 W HA 0.028 4.689 4.660 0.000 0.000 0.334 215 W C 1.648 178.217 176.519 0.083 0.000 1.334 215 W CA -0.098 57.319 57.345 0.121 0.000 1.246 215 W CB 0.536 30.039 29.460 0.072 0.000 1.184 215 W HN 0.657 nan 8.180 nan 0.000 0.563 216 K N 1.254 121.864 120.400 0.351 0.000 2.063 216 K HA -0.136 4.184 4.320 0.000 0.000 0.208 216 K C 0.122 176.799 176.600 0.130 0.000 1.048 216 K CA 1.052 57.457 56.287 0.197 0.000 0.928 216 K CB -0.078 32.514 32.500 0.152 0.000 0.713 216 K HN 0.279 nan 8.250 nan 0.000 0.442 217 V N 4.277 124.242 119.914 0.084 0.000 2.284 217 V HA 0.248 4.369 4.120 0.000 0.000 0.274 217 V C -2.341 173.712 176.094 -0.068 0.000 1.023 217 V CA -1.833 60.446 62.300 -0.034 0.000 0.808 217 V CB 0.947 32.679 31.823 -0.151 0.000 1.035 217 V HN 0.223 nan 8.190 nan 0.000 0.445 218 P HA 0.287 nan 4.420 nan 0.000 0.272 218 P C -0.662 176.627 177.300 -0.019 0.000 1.230 218 P CA -0.272 62.930 63.100 0.170 0.000 0.788 218 P CB 0.723 32.550 31.700 0.211 0.000 0.949 219 F N 0.157 120.150 119.950 0.072 0.000 2.384 219 F HA 0.159 4.686 4.527 0.000 0.000 0.338 219 F C 1.372 177.200 175.800 0.048 0.000 1.103 219 F CA 0.091 58.105 58.000 0.024 0.000 1.157 219 F CB 0.288 39.298 39.000 0.016 0.000 1.167 219 F HN 0.207 nan 8.300 nan 0.000 0.529 220 D N 5.294 125.809 120.400 0.192 0.000 2.343 220 D HA 0.106 4.746 4.640 0.000 0.000 0.255 220 D C -1.558 174.828 176.300 0.143 0.000 1.187 220 D CA -2.214 51.865 54.000 0.131 0.000 0.875 220 D CB 1.425 42.273 40.800 0.080 0.000 1.136 220 D HN 0.168 nan 8.370 nan 0.000 0.469 221 P HA -0.102 nan 4.420 nan 0.000 0.222 221 P C 1.732 179.075 177.300 0.071 0.000 1.147 221 P CA 0.525 63.676 63.100 0.086 0.000 0.790 221 P CB 0.425 32.163 31.700 0.064 0.000 0.780 222 L N -0.221 121.042 121.223 0.067 0.000 2.362 222 L HA -0.071 4.269 4.340 0.000 0.000 0.219 222 L C 1.698 178.603 176.870 0.060 0.000 1.134 222 L CA 1.151 56.025 54.840 0.056 0.000 0.807 222 L CB -0.601 41.487 42.059 0.047 0.000 0.927 222 L HN -0.080 nan 8.230 nan 0.000 0.447 223 D N -0.999 119.448 120.400 0.078 0.000 2.349 223 D HA 0.001 4.641 4.640 0.000 0.000 0.215 223 D C 0.655 177.050 176.300 0.158 0.000 1.016 223 D CA 0.353 54.404 54.000 0.085 0.000 0.870 223 D CB 0.187 41.044 40.800 0.096 0.000 0.917 223 D HN 0.162 nan 8.370 nan 0.000 0.524 224 T N 1.732 116.367 114.554 0.134 0.000 2.870 224 T HA 0.319 4.669 4.350 0.000 0.000 0.300 224 T C 0.076 174.885 174.700 0.182 0.000 0.989 224 T CA -0.097 62.071 62.100 0.113 0.000 1.139 224 T CB 0.189 69.065 68.868 0.013 0.000 0.920 224 T HN 0.016 nan 8.240 nan 0.000 0.537 225 F N -0.846 119.048 119.950 -0.092 0.000 2.685 225 F HA 0.705 5.232 4.527 0.000 0.000 0.315 225 F C -0.886 174.870 175.800 -0.073 0.000 1.126 225 F CA -1.639 56.313 58.000 -0.079 0.000 0.950 225 F CB 0.925 39.867 39.000 -0.096 0.000 1.360 225 F HN 0.075 nan 8.300 nan 0.000 0.469 226 K N 1.315 121.651 120.400 -0.106 0.000 2.312 226 K HA 0.659 4.979 4.320 0.000 0.000 0.287 226 K C -0.497 175.940 176.600 -0.271 0.000 1.062 226 K CA -0.389 55.781 56.287 -0.196 0.000 0.934 226 K CB 0.678 33.151 32.500 -0.045 0.000 1.027 226 K HN 0.807 nan 8.250 nan 0.000 0.478 227 S N 1.018 116.478 115.700 -0.400 0.000 2.595 227 S HA 0.329 4.799 4.470 0.000 0.000 0.281 227 S C -1.035 173.477 174.600 -0.146 0.000 1.117 227 S CA -0.841 57.202 58.200 -0.263 0.000 0.873 227 S CB 1.402 64.325 63.200 -0.460 0.000 1.108 227 S HN 0.786 nan 8.310 nan 0.000 0.477 228 E N 1.693 121.816 120.200 -0.128 0.000 2.344 228 E HA 0.220 4.570 4.350 0.000 0.000 0.270 228 E C -1.352 175.099 176.600 -0.249 0.000 1.021 228 E CA -0.161 56.097 56.400 -0.237 0.000 0.887 228 E CB 0.433 29.882 29.700 -0.419 0.000 0.997 228 E HN 0.442 nan 8.360 nan 0.000 0.429 229 F N 5.129 124.913 119.950 -0.276 0.000 2.404 229 F HA 0.256 4.783 4.527 0.000 0.000 0.354 229 F C -0.952 174.729 175.800 -0.197 0.000 1.122 229 F CA -0.690 57.221 58.000 -0.149 0.000 1.080 229 F CB 0.580 39.568 39.000 -0.021 0.000 1.131 229 F HN 0.475 nan 8.300 nan 0.000 0.471 230 Y N 6.024 126.130 120.300 -0.323 0.000 2.568 230 Y HA 0.118 4.668 4.550 0.000 0.000 0.338 230 Y C 1.322 177.184 175.900 -0.062 0.000 1.245 230 Y CA -0.071 57.943 58.100 -0.142 0.000 1.667 230 Y CB 0.193 38.563 38.460 -0.150 0.000 1.568 230 Y HN 0.739 nan 8.280 nan 0.000 0.471 231 C N 0.898 120.341 119.300 0.239 0.000 2.618 231 C HA 0.260 4.720 4.460 0.000 0.000 0.264 231 C C 1.890 176.988 174.990 0.180 0.000 1.334 231 C CA 1.002 60.202 59.018 0.303 0.000 1.731 231 C CB -1.591 26.345 27.740 0.328 0.000 1.852 231 C HN 1.113 nan 8.230 nan 0.000 0.566 232 G N 2.148 111.038 108.800 0.149 0.000 2.246 232 G HA2 -0.174 3.786 3.960 0.000 0.000 0.273 232 G HA3 -0.174 3.786 3.960 0.000 0.000 0.273 232 G C -0.039 174.912 174.900 0.087 0.000 1.055 232 G CA 0.263 45.428 45.100 0.109 0.000 0.851 232 G HN 0.506 nan 8.290 nan 0.000 0.500 233 K N -1.081 119.371 120.400 0.086 0.000 2.148 233 K HA 0.783 5.103 4.320 0.000 0.000 0.239 233 K C 1.820 178.451 176.600 0.051 0.000 1.018 233 K CA 0.037 56.361 56.287 0.062 0.000 0.923 233 K CB 0.123 32.656 32.500 0.056 0.000 1.117 233 K HN 0.382 nan 8.250 nan 0.000 0.477 234 R N 0.974 121.497 120.500 0.038 0.000 2.073 234 R HA -0.081 4.259 4.340 0.000 0.000 0.234 234 R C 1.508 177.827 176.300 0.031 0.000 1.134 234 R CA 2.346 58.465 56.100 0.032 0.000 0.952 234 R CB -1.289 nan 30.300 nan 0.000 0.850 234 R HN 0.659 nan 8.270 nan 0.000 0.433 235 R N 1.898 122.414 120.500 0.028 0.000 2.598 235 R HA 0.553 4.893 4.340 0.000 0.000 0.279 235 R C -2.424 173.890 176.300 0.023 0.000 0.984 235 R CA -1.808 54.305 56.100 0.023 0.000 0.999 235 R CB -0.251 nan 30.300 nan 0.000 1.114 235 R HN 0.480 nan 8.270 nan 0.000 0.493 236 P HA 0.128 nan 4.420 nan 0.000 0.265 236 P C -0.798 176.494 177.300 -0.012 0.000 1.187 236 P CA -0.154 62.941 63.100 -0.008 0.000 0.766 236 P CB 0.729 32.419 31.700 -0.018 0.000 0.820 237 V N 4.880 124.782 119.914 -0.019 0.000 2.357 237 V HA 0.270 4.390 4.120 0.000 0.000 0.284 237 V C 0.345 176.429 176.094 -0.017 0.000 1.018 237 V CA -0.577 61.725 62.300 0.004 0.000 0.841 237 V CB 1.300 33.158 31.823 0.058 0.000 0.991 237 V HN 0.368 nan 8.190 nan 0.000 0.437 238 I N 6.694 127.247 120.570 -0.029 0.000 2.339 238 I HA 0.593 4.763 4.170 0.000 0.000 0.290 238 I C -0.011 176.076 176.117 -0.050 0.000 0.994 238 I CA -0.395 60.877 61.300 -0.046 0.000 1.191 238 I CB 1.594 39.568 38.000 -0.044 0.000 1.343 238 I HN 0.488 nan 8.210 nan 0.000 0.458 239 V N 4.843 124.716 119.914 -0.068 0.000 3.040 239 V HA 0.705 4.825 4.120 0.000 0.000 0.312 239 V C -2.721 173.289 176.094 -0.140 0.000 1.115 239 V CA -2.386 59.866 62.300 -0.079 0.000 0.998 239 V CB 1.991 33.778 31.823 -0.061 0.000 1.042 239 V HN 0.502 nan 8.190 nan 0.000 0.433 240 P HA 0.240 nan 4.420 nan 0.000 0.265 240 P C -0.859 176.308 177.300 -0.221 0.000 1.222 240 P CA 0.287 63.288 63.100 -0.166 0.000 0.767 240 P CB 0.584 32.227 31.700 -0.096 0.000 0.801 241 M N 5.350 124.697 119.600 -0.422 0.000 2.167 241 M HA 0.348 4.828 4.480 0.000 0.000 0.333 241 M C -0.359 175.716 176.300 -0.375 0.000 1.030 241 M CA -0.635 54.376 55.300 -0.482 0.000 0.963 241 M CB 0.900 32.970 32.600 -0.883 0.000 1.589 241 M HN 0.206 nan 8.290 nan 0.000 0.431 242 M N 2.670 122.098 119.600 -0.286 0.000 2.255 242 M HA 0.575 5.055 4.480 0.000 0.000 0.336 242 M C -0.067 176.216 176.300 -0.029 0.000 1.135 242 M CA -0.373 54.770 55.300 -0.261 0.000 1.145 242 M CB 1.380 33.486 32.600 -0.823 0.000 1.473 242 M HN 0.796 nan 8.290 nan 0.000 0.462 243 S N 2.783 118.645 115.700 0.271 0.000 2.537 243 S HA 0.847 5.317 4.470 0.000 0.000 0.270 243 S C -0.968 173.864 174.600 0.387 0.000 1.142 243 S CA -1.058 57.370 58.200 0.381 0.000 0.870 243 S CB 1.838 65.104 63.200 0.110 0.000 1.112 243 S HN 0.836 nan 8.310 nan 0.000 0.466 244 M N 0.551 120.306 119.600 0.258 0.000 2.664 244 M HA 0.774 5.254 4.480 0.000 0.000 0.279 244 M C -1.393 174.932 176.300 0.040 0.000 1.275 244 M CA -0.720 54.602 55.300 0.037 0.000 0.829 244 M CB 1.866 34.316 32.600 -0.249 0.000 1.727 244 M HN 0.614 nan 8.290 nan 0.000 0.459 245 E N -0.082 120.108 120.200 -0.015 0.000 2.299 245 E HA 0.344 4.694 4.350 0.000 0.000 0.265 245 E C -1.356 175.214 176.600 -0.049 0.000 0.911 245 E CA -0.799 55.592 56.400 -0.015 0.000 0.789 245 E CB 1.328 31.019 29.700 -0.014 0.000 1.246 245 E HN 0.800 nan 8.360 nan 0.000 0.427 246 D N 1.311 121.683 120.400 -0.047 0.000 2.697 246 D HA -0.196 4.444 4.640 0.000 0.000 0.235 246 D C -0.875 175.382 176.300 -0.070 0.000 1.167 246 D CA 0.645 54.612 54.000 -0.055 0.000 0.656 246 D CB -0.985 39.788 40.800 -0.045 0.000 1.025 246 D HN 0.118 nan 8.370 nan 0.000 0.419 247 L N 0.419 121.591 121.223 -0.085 0.000 2.290 247 L HA 0.338 4.678 4.340 0.000 0.000 0.284 247 L C 0.114 176.939 176.870 -0.075 0.000 1.078 247 L CA 0.196 54.974 54.840 -0.102 0.000 0.815 247 L CB 1.447 43.421 42.059 -0.143 0.000 1.162 247 L HN -0.030 nan 8.230 nan 0.000 0.435 248 T N 4.242 118.760 114.554 -0.060 0.000 2.733 248 T HA 0.532 4.882 4.350 0.000 0.000 0.294 248 T C -0.177 174.510 174.700 -0.022 0.000 0.956 248 T CA -0.169 61.909 62.100 -0.037 0.000 0.987 248 T CB 0.577 69.430 68.868 -0.025 0.000 0.920 248 T HN 0.780 nan 8.240 nan 0.000 0.470 249 T N 3.959 118.515 114.554 0.003 0.000 2.840 249 T HA 0.494 4.844 4.350 0.000 0.000 0.317 249 T C -2.920 171.834 174.700 0.091 0.000 1.401 249 T CA -1.615 60.505 62.100 0.034 0.000 1.028 249 T CB 1.603 70.476 68.868 0.008 0.000 1.317 249 T HN 0.117 nan 8.240 nan 0.000 0.495 250 P HA 0.328 nan 4.420 nan 0.000 0.271 250 P C -1.804 175.631 177.300 0.226 0.000 1.216 250 P CA 0.107 63.297 63.100 0.150 0.000 0.771 250 P CB 0.064 31.838 31.700 0.123 0.000 0.864 251 Y N 4.151 124.510 120.300 0.098 0.000 2.534 251 Y HA 0.688 5.238 4.550 0.000 0.000 0.345 251 Y C -2.003 174.019 175.900 0.204 0.000 1.031 251 Y CA -1.344 56.821 58.100 0.109 0.000 1.022 251 Y CB 1.491 39.983 38.460 0.054 0.000 1.292 251 Y HN 0.263 nan 8.280 nan 0.000 0.459 252 F N 6.088 125.753 119.950 -0.475 0.000 2.607 252 F HA 0.530 5.058 4.527 0.000 0.000 0.322 252 F C -1.655 173.794 175.800 -0.585 0.000 1.176 252 F CA -0.899 56.904 58.000 -0.329 0.000 0.977 252 F CB 1.109 40.046 39.000 -0.104 0.000 1.242 252 F HN 0.540 nan 8.300 nan 0.000 0.465 253 R N 4.244 124.161 120.500 -0.971 0.000 2.196 253 R HA 0.276 4.616 4.340 0.000 0.000 0.340 253 R C -1.218 174.354 176.300 -1.213 0.000 1.043 253 R CA -0.147 55.446 56.100 -0.844 0.000 0.883 253 R CB 0.166 30.275 30.300 -0.318 0.000 1.078 253 R HN 0.561 nan 8.270 nan 0.000 0.462 254 D N 3.702 123.569 120.400 -0.889 0.000 2.456 254 D HA 0.072 4.712 4.640 0.000 0.000 0.219 254 D C 0.003 176.190 176.300 -0.189 0.000 1.126 254 D CA -0.101 53.600 54.000 -0.498 0.000 0.890 254 D CB 0.906 41.726 40.800 0.033 0.000 1.025 254 D HN 0.543 nan 8.370 nan 0.000 0.511 255 E N 2.407 122.518 120.200 -0.149 0.000 2.152 255 E HA -0.119 4.231 4.350 0.000 0.000 0.192 255 E C 1.193 177.788 176.600 -0.007 0.000 0.983 255 E CA 0.662 57.020 56.400 -0.070 0.000 0.818 255 E CB 0.388 30.056 29.700 -0.053 0.000 0.758 255 E HN 0.677 nan 8.360 nan 0.000 0.467 256 E N 0.366 120.589 120.200 0.038 0.000 2.051 256 E HA -0.086 4.265 4.350 0.000 0.000 0.192 256 E C 1.819 178.456 176.600 0.061 0.000 0.991 256 E CA 0.719 57.152 56.400 0.055 0.000 0.799 256 E CB 0.079 29.828 29.700 0.082 0.000 0.748 256 E HN 0.192 nan 8.360 nan 0.000 0.449 257 L N 0.119 121.402 121.223 0.099 0.000 2.607 257 L HA 0.148 4.489 4.340 0.000 0.000 0.228 257 L C 0.306 177.221 176.870 0.076 0.000 1.123 257 L CA -0.251 54.660 54.840 0.119 0.000 0.890 257 L CB 0.346 42.550 42.059 0.241 0.000 1.103 257 L HN -0.083 nan 8.230 nan 0.000 0.468 258 S N 0.547 116.259 115.700 0.021 0.000 3.711 258 S HA -0.166 4.304 4.470 0.000 0.000 0.374 258 S C -0.013 174.564 174.600 -0.038 0.000 0.969 258 S CA 0.694 58.882 58.200 -0.020 0.000 1.198 258 S CB -1.550 61.646 63.200 -0.007 0.000 0.903 258 S HN 0.713 nan 8.310 nan 0.000 0.493 259 C N -1.219 118.034 119.300 -0.077 0.000 3.173 259 C HA 0.860 5.320 4.460 0.000 0.000 0.310 259 C C -0.050 174.784 174.990 -0.260 0.000 1.306 259 C CA -0.732 58.208 59.018 -0.131 0.000 1.426 259 C CB 1.616 29.305 27.740 -0.085 0.000 1.800 259 C HN 0.407 nan 8.230 nan 0.000 0.470 260 T N 1.767 116.146 114.554 -0.292 0.000 2.797 260 T HA 0.646 4.996 4.350 0.000 0.000 0.279 260 T C -0.469 174.011 174.700 -0.367 0.000 0.991 260 T CA -0.286 61.572 62.100 -0.404 0.000 0.979 260 T CB 1.403 70.062 68.868 -0.349 0.000 0.943 260 T HN 0.758 nan 8.240 nan 0.000 0.444 261 V N 3.977 123.618 119.914 -0.454 0.000 2.409 261 V HA 0.545 4.665 4.120 0.000 0.000 0.291 261 V C -0.353 175.662 176.094 -0.131 0.000 1.020 261 V CA -0.726 61.400 62.300 -0.290 0.000 0.848 261 V CB 1.665 33.239 31.823 -0.415 0.000 0.990 261 V HN 0.678 nan 8.190 nan 0.000 0.430 262 V N 4.134 124.117 119.914 0.115 0.000 2.487 262 V HA 0.435 4.555 4.120 0.000 0.000 0.298 262 V C -0.147 176.109 176.094 0.271 0.000 1.028 262 V CA -0.620 61.805 62.300 0.208 0.000 0.860 262 V CB 1.932 33.935 31.823 0.301 0.000 0.991 262 V HN 0.967 nan 8.190 nan 0.000 0.427 263 E N 4.958 125.289 120.200 0.218 0.000 2.134 263 E HA 0.536 4.886 4.350 0.000 0.000 0.278 263 E C -1.397 175.315 176.600 0.186 0.000 0.959 263 E CA -0.538 56.003 56.400 0.235 0.000 0.783 263 E CB 1.114 30.925 29.700 0.186 0.000 1.095 263 E HN 0.605 nan 8.360 nan 0.000 0.399 264 L N 4.906 126.267 121.223 0.229 0.000 2.287 264 L HA 0.418 4.758 4.340 0.000 0.000 0.287 264 L C -0.039 176.923 176.870 0.152 0.000 1.022 264 L CA -0.792 54.084 54.840 0.059 0.000 0.814 264 L CB 1.410 43.321 42.059 -0.247 0.000 1.217 264 L HN 0.440 nan 8.230 nan 0.000 0.420 265 K N 2.655 123.135 120.400 0.132 0.000 2.218 265 K HA 0.391 4.711 4.320 0.000 0.000 0.276 265 K C -1.017 175.735 176.600 0.253 0.000 1.022 265 K CA -0.378 56.026 56.287 0.195 0.000 0.946 265 K CB 0.974 33.575 32.500 0.169 0.000 1.000 265 K HN 0.218 nan 8.250 nan 0.000 0.468 266 Y N -0.147 120.382 120.300 0.383 0.000 2.374 266 Y HA -0.000 4.550 4.550 0.000 0.000 0.322 266 Y C 2.098 178.114 175.900 0.194 0.000 1.275 266 Y CA -0.335 57.930 58.100 0.275 0.000 1.307 266 Y CB 0.940 39.501 38.460 0.168 0.000 1.282 266 Y HN 0.758 nan 8.280 nan 0.000 0.509 267 T N -2.435 112.309 114.554 0.315 0.000 2.915 267 T HA 0.064 4.414 4.350 0.000 0.000 0.269 267 T C 1.080 175.880 174.700 0.166 0.000 1.071 267 T CA 0.772 62.991 62.100 0.199 0.000 1.132 267 T CB -0.647 68.309 68.868 0.147 0.000 0.878 267 T HN 0.724 nan 8.240 nan 0.000 0.479 268 G N 1.287 110.191 108.800 0.174 0.000 2.582 268 G HA2 0.332 4.293 3.960 0.000 0.000 0.232 268 G HA3 0.332 4.293 3.960 0.000 0.000 0.232 268 G C -0.142 174.851 174.900 0.155 0.000 1.458 268 G CA -0.851 44.330 45.100 0.134 0.000 1.062 268 G HN 0.317 nan 8.290 nan 0.000 0.566 269 N N 1.454 120.231 118.700 0.129 0.000 3.178 269 N HA 0.472 5.212 4.740 0.000 0.000 0.300 269 N C -0.197 175.414 175.510 0.170 0.000 1.242 269 N CA 0.232 53.362 53.050 0.134 0.000 1.192 269 N CB 0.366 38.912 38.487 0.098 0.000 1.463 269 N HN 0.682 nan 8.380 nan 0.000 0.539 270 A N -0.079 122.887 122.820 0.244 0.000 2.604 270 A HA 0.736 5.056 4.320 0.000 0.000 0.295 270 A C -0.655 177.225 177.584 0.494 0.000 1.067 270 A CA -0.676 51.557 52.037 0.327 0.000 0.683 270 A CB 1.199 20.353 19.000 0.257 0.000 1.281 270 A HN 0.262 nan 8.150 nan 0.000 0.407 271 S N -0.108 115.906 115.700 0.524 0.000 2.570 271 S HA 0.878 5.348 4.470 0.000 0.000 0.270 271 S C -0.616 174.283 174.600 0.498 0.000 1.149 271 S CA -0.092 58.407 58.200 0.499 0.000 0.837 271 S CB 1.582 64.991 63.200 0.348 0.000 1.124 271 S HN 2.377 nan 8.310 nan 0.000 0.465 272 A N 1.337 124.385 122.820 0.380 0.000 2.303 272 A HA 0.778 5.098 4.320 0.000 0.000 0.320 272 A C -1.118 176.558 177.584 0.152 0.000 1.192 272 A CA -0.612 51.560 52.037 0.224 0.000 0.821 272 A CB 0.840 20.000 19.000 0.267 0.000 1.188 272 A HN 0.949 nan 8.150 nan 0.000 0.492 273 L N 2.798 124.066 121.223 0.073 0.000 2.287 273 L HA 0.690 5.030 4.340 0.000 0.000 0.287 273 L C -1.460 175.373 176.870 -0.061 0.000 1.022 273 L CA -0.127 54.812 54.840 0.164 0.000 0.814 273 L CB 0.432 42.734 42.059 0.405 0.000 1.217 273 L HN 0.564 nan 8.230 nan 0.000 0.420 274 F N 5.827 125.863 119.950 0.144 0.000 2.426 274 F HA 0.535 5.062 4.527 0.000 0.000 0.348 274 F C -0.205 175.721 175.800 0.210 0.000 1.124 274 F CA -0.471 57.616 58.000 0.146 0.000 1.008 274 F CB 1.271 40.158 39.000 -0.189 0.000 1.139 274 F HN 0.189 nan 8.300 nan 0.000 0.452 275 I N 4.819 125.617 120.570 0.379 0.000 2.355 275 I HA 0.293 4.463 4.170 0.000 0.000 0.288 275 I C -0.988 175.316 176.117 0.311 0.000 0.999 275 I CA -0.490 60.893 61.300 0.138 0.000 1.163 275 I CB 1.568 39.498 38.000 -0.118 0.000 1.316 275 I HN 0.374 nan 8.210 nan 0.000 0.454 276 L N 9.954 131.275 121.223 0.163 0.000 2.297 276 L HA 0.630 4.970 4.340 0.000 0.000 0.277 276 L C -2.447 174.411 176.870 -0.019 0.000 1.040 276 L CA -1.752 53.134 54.840 0.078 0.000 0.867 276 L CB 0.516 42.375 42.059 -0.334 0.000 1.244 276 L HN 0.275 nan 8.230 nan 0.000 0.433 277 P HA 0.081 nan 4.420 nan 0.000 0.269 277 P C -0.807 176.481 177.300 -0.021 0.000 1.209 277 P CA -0.131 62.980 63.100 0.018 0.000 0.776 277 P CB 0.454 32.195 31.700 0.067 0.000 0.876 278 D N 0.988 121.363 120.400 -0.042 0.000 2.364 278 D HA -0.019 4.621 4.640 0.000 0.000 0.236 278 D C 0.525 176.802 176.300 -0.039 0.000 1.221 278 D CA 0.301 54.267 54.000 -0.057 0.000 0.891 278 D CB 0.153 40.920 40.800 -0.055 0.000 1.190 278 D HN 0.277 nan 8.370 nan 0.000 0.449 279 Q N 0.166 119.932 119.800 -0.057 0.000 2.264 279 Q HA 0.259 4.599 4.340 0.000 0.000 0.296 279 Q C 0.866 176.847 176.000 -0.031 0.000 1.103 279 Q CA 1.063 56.834 55.803 -0.054 0.000 0.967 279 Q CB -0.256 28.432 28.738 -0.083 0.000 1.090 279 Q HN 0.653 nan 8.270 nan 0.000 0.379 280 G N 4.465 113.257 108.800 -0.012 0.000 2.194 280 G HA2 -0.222 3.738 3.960 0.000 0.000 0.236 280 G HA3 -0.222 3.738 3.960 0.000 0.000 0.236 280 G C 0.593 175.502 174.900 0.015 0.000 0.987 280 G CA 0.194 45.295 45.100 0.001 0.000 0.635 280 G HN 0.554 nan 8.290 nan 0.000 0.520 281 R N -0.540 119.971 120.500 0.019 0.000 2.468 281 R HA 0.401 4.741 4.340 0.000 0.000 0.280 281 R C 1.966 178.298 176.300 0.052 0.000 0.963 281 R CA 0.452 56.570 56.100 0.029 0.000 1.083 281 R CB -0.239 30.073 30.300 0.019 0.000 1.200 281 R HN 0.506 nan 8.270 nan 0.000 0.541 282 M N 1.311 120.949 119.600 0.064 0.000 2.080 282 M HA -0.160 4.320 4.480 0.000 0.000 0.260 282 M C 1.782 178.139 176.300 0.094 0.000 1.068 282 M CA 1.987 57.341 55.300 0.091 0.000 1.109 282 M CB -0.196 32.466 32.600 0.104 0.000 1.342 282 M HN 0.054 nan 8.290 nan 0.000 0.405 283 Q N -0.590 119.257 119.800 0.077 0.000 2.096 283 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 283 Q C 2.252 178.291 176.000 0.066 0.000 0.982 283 Q CA 2.143 57.990 55.803 0.073 0.000 0.850 283 Q CB -0.293 28.477 28.738 0.053 0.000 0.901 283 Q HN 0.682 nan 8.270 nan 0.000 0.422 284 Q N -0.386 119.448 119.800 0.056 0.000 2.119 284 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 284 Q C 2.178 178.214 176.000 0.060 0.000 0.972 284 Q CA 1.339 57.170 55.803 0.048 0.000 0.847 284 Q CB 0.113 28.876 28.738 0.041 0.000 0.903 284 Q HN 0.222 nan 8.270 nan 0.000 0.433 285 V N 1.107 121.071 119.914 0.083 0.000 2.358 285 V HA -0.244 3.876 4.120 0.000 0.000 0.246 285 V C 1.826 177.970 176.094 0.082 0.000 1.047 285 V CA 1.847 64.218 62.300 0.117 0.000 1.035 285 V CB -0.472 31.440 31.823 0.148 0.000 0.658 285 V HN 0.358 nan 8.190 nan 0.000 0.452 286 E N 0.377 120.630 120.200 0.089 0.000 2.160 286 E HA -0.200 4.151 4.350 0.000 0.000 0.195 286 E C 2.250 178.879 176.600 0.048 0.000 0.991 286 E CA 1.299 57.757 56.400 0.097 0.000 0.810 286 E CB -0.276 29.553 29.700 0.216 0.000 0.742 286 E HN 0.622 nan 8.360 nan 0.000 0.466 287 A N 1.188 124.031 122.820 0.038 0.000 1.970 287 A HA -0.102 4.218 4.320 0.000 0.000 0.216 287 A C 2.213 179.776 177.584 -0.035 0.000 1.170 287 A CA 1.322 53.367 52.037 0.013 0.000 0.645 287 A CB -0.217 18.796 19.000 0.020 0.000 0.816 287 A HN 0.280 nan 8.150 nan 0.000 0.447 288 S N -0.475 115.193 115.700 -0.052 0.000 2.603 288 S HA 0.241 4.712 4.470 0.000 0.000 0.220 288 S C 0.456 174.911 174.600 -0.243 0.000 0.967 288 S CA -0.330 57.807 58.200 -0.105 0.000 0.920 288 S CB -0.647 62.519 63.200 -0.057 0.000 0.773 288 S HN 0.349 nan 8.310 nan 0.000 0.529 289 L N 2.789 123.815 121.223 -0.329 0.000 2.456 289 L HA 0.326 4.666 4.340 0.000 0.000 0.277 289 L C 0.174 176.661 176.870 -0.639 0.000 1.124 289 L CA 0.090 54.487 54.840 -0.738 0.000 0.880 289 L CB 0.048 41.496 42.059 -1.019 0.000 1.192 289 L HN 0.335 nan 8.230 nan 0.000 0.463 290 Q N 3.508 123.019 119.800 -0.481 0.000 2.482 290 Q HA 0.291 4.631 4.340 0.000 0.000 0.286 290 Q C -2.098 174.002 176.000 0.167 0.000 1.007 290 Q CA -1.676 54.122 55.803 -0.009 0.000 0.801 290 Q CB 1.789 30.496 28.738 -0.052 0.000 1.455 290 Q HN 0.088 nan 8.270 nan 0.000 0.398 291 P HA -0.204 nan 4.420 nan 0.000 0.217 291 P C 1.196 178.520 177.300 0.041 0.000 1.148 291 P CA 1.661 64.871 63.100 0.183 0.000 0.828 291 P CB 0.351 32.108 31.700 0.095 0.000 0.783 292 E N -0.877 119.310 120.200 -0.021 0.000 2.077 292 E HA -0.173 4.177 4.350 0.000 0.000 0.193 292 E C 1.899 178.390 176.600 -0.180 0.000 0.989 292 E CA 2.042 58.393 56.400 -0.081 0.000 0.800 292 E CB -1.697 27.960 29.700 -0.071 0.000 0.746 292 E HN 0.316 nan 8.360 nan 0.000 0.452 293 T N 0.947 115.328 114.554 -0.288 0.000 2.737 293 T HA -0.089 4.261 4.350 0.000 0.000 0.265 293 T C 1.825 176.059 174.700 -0.777 0.000 1.038 293 T CA 1.360 63.098 62.100 -0.602 0.000 1.144 293 T CB -0.495 67.921 68.868 -0.753 0.000 0.866 293 T HN 0.260 nan 8.240 nan 0.000 0.434 294 L N 1.249 122.223 121.223 -0.416 0.000 2.046 294 L HA 0.027 4.367 4.340 0.000 0.000 0.208 294 L C 2.454 179.305 176.870 -0.032 0.000 1.077 294 L CA 1.673 56.462 54.840 -0.086 0.000 0.747 294 L CB -0.537 41.680 42.059 0.264 0.000 0.896 294 L HN -0.044 nan 8.230 nan 0.000 0.432 295 R N 0.313 120.771 120.500 -0.070 0.000 2.083 295 R HA -0.203 4.137 4.340 0.000 0.000 0.237 295 R C 2.339 178.588 176.300 -0.084 0.000 1.137 295 R CA 1.761 57.822 56.100 -0.065 0.000 0.951 295 R CB -0.566 29.698 30.300 -0.061 0.000 0.851 295 R HN 0.494 nan 8.270 nan 0.000 0.434 296 K N -0.605 119.708 120.400 -0.144 0.000 2.009 296 K HA -0.185 4.135 4.320 0.000 0.000 0.210 296 K C 2.032 178.579 176.600 -0.088 0.000 1.049 296 K CA 1.630 57.829 56.287 -0.146 0.000 0.929 296 K CB -0.244 32.149 32.500 -0.179 0.000 0.714 296 K HN 0.136 nan 8.250 nan 0.000 0.440 297 W N 1.366 122.620 121.300 -0.076 0.000 2.335 297 W HA -0.120 4.540 4.660 0.000 0.000 0.311 297 W C 2.025 178.464 176.519 -0.134 0.000 1.213 297 W CA 0.925 58.228 57.345 -0.070 0.000 1.274 297 W CB -0.732 28.782 29.460 0.089 0.000 1.148 297 W HN 0.171 nan 8.180 nan 0.000 0.498 298 K N -0.262 120.217 120.400 0.131 0.000 2.147 298 K HA -0.145 4.175 4.320 0.000 0.000 0.205 298 K C 1.623 178.197 176.600 -0.043 0.000 1.049 298 K CA 1.238 57.536 56.287 0.018 0.000 0.936 298 K CB -0.284 32.188 32.500 -0.047 0.000 0.722 298 K HN 0.036 nan 8.250 nan 0.000 0.446 299 N N 0.234 118.887 118.700 -0.077 0.000 2.270 299 N HA -0.060 4.681 4.740 0.000 0.000 0.181 299 N C 1.347 176.762 175.510 -0.158 0.000 1.016 299 N CA 1.036 54.025 53.050 -0.101 0.000 0.870 299 N CB 0.076 38.503 38.487 -0.100 0.000 0.979 299 N HN 0.005 nan 8.380 nan 0.000 0.431 300 S N 0.285 115.804 115.700 -0.302 0.000 2.548 300 S HA 0.206 4.676 4.470 0.000 0.000 0.215 300 S C 0.821 175.217 174.600 -0.341 0.000 0.976 300 S CA -0.258 57.612 58.200 -0.551 0.000 0.908 300 S CB 0.370 62.685 63.200 -1.474 0.000 0.781 300 S HN 0.187 nan 8.310 nan 0.000 0.519 301 L N 2.423 123.569 121.223 -0.128 0.000 2.490 301 L HA 0.154 4.494 4.340 0.000 0.000 0.274 301 L C 0.110 177.025 176.870 0.075 0.000 1.201 301 L CA 0.504 55.375 54.840 0.053 0.000 0.869 301 L CB 0.286 42.390 42.059 0.076 0.000 1.123 301 L HN 0.061 nan 8.230 nan 0.000 0.484 302 K N 3.884 124.373 120.400 0.148 0.000 2.464 302 K HA 0.430 4.750 4.320 0.000 0.000 0.253 302 K C -2.596 174.087 176.600 0.139 0.000 0.933 302 K CA -1.975 54.386 56.287 0.124 0.000 0.801 302 K CB 1.908 34.487 32.500 0.131 0.000 1.271 302 K HN 0.169 nan 8.250 nan 0.000 0.430 303 P HA 0.044 nan 4.420 nan 0.000 0.261 303 P C -1.010 176.322 177.300 0.052 0.000 1.183 303 P CA 0.064 63.206 63.100 0.071 0.000 0.761 303 P CB 0.533 32.258 31.700 0.043 0.000 0.785 304 R N 3.356 123.874 120.500 0.030 0.000 2.725 304 R HA 0.666 5.006 4.340 0.000 0.000 0.277 304 R C -1.098 175.148 176.300 -0.090 0.000 0.987 304 R CA -1.025 55.038 56.100 -0.061 0.000 0.901 304 R CB 1.148 31.349 30.300 -0.166 0.000 1.207 304 R HN 0.318 nan 8.270 nan 0.000 0.463 305 M N 4.849 124.377 119.600 -0.120 0.000 2.094 305 M HA 0.431 4.911 4.480 0.000 0.000 0.348 305 M C -1.367 174.842 176.300 -0.151 0.000 1.267 305 M CA 0.225 55.461 55.300 -0.106 0.000 1.125 305 M CB 0.312 32.862 32.600 -0.083 0.000 1.527 305 M HN 0.537 nan 8.290 nan 0.000 0.447 306 I N 5.767 126.260 120.570 -0.127 0.000 2.297 306 I HA 0.134 4.304 4.170 0.000 0.000 0.291 306 I C 0.502 176.565 176.117 -0.091 0.000 1.033 306 I CA -0.373 60.849 61.300 -0.130 0.000 1.253 306 I CB 0.924 38.876 38.000 -0.081 0.000 1.396 306 I HN 0.705 nan 8.210 nan 0.000 0.476 307 D N 4.531 124.874 120.400 -0.096 0.000 2.144 307 D HA -0.107 4.533 4.640 0.000 0.000 0.200 307 D C 0.596 176.879 176.300 -0.028 0.000 0.978 307 D CA 1.510 55.471 54.000 -0.064 0.000 0.833 307 D CB 0.446 41.205 40.800 -0.069 0.000 0.961 307 D HN 0.587 nan 8.370 nan 0.000 0.470 308 E N -0.252 119.938 120.200 -0.017 0.000 2.304 308 E HA 0.372 4.722 4.350 0.000 0.000 0.277 308 E C -1.896 174.782 176.600 0.131 0.000 0.898 308 E CA -0.632 55.822 56.400 0.091 0.000 0.764 308 E CB 1.796 31.593 29.700 0.162 0.000 1.216 308 E HN -0.135 nan 8.360 nan 0.000 0.419 309 L N 4.342 125.713 121.223 0.247 0.000 2.356 309 L HA 0.528 4.868 4.340 0.000 0.000 0.277 309 L C -1.792 175.448 176.870 0.617 0.000 0.996 309 L CA -0.432 54.601 54.840 0.322 0.000 0.822 309 L CB 1.296 43.459 42.059 0.172 0.000 1.256 309 L HN 0.585 nan 8.230 nan 0.000 0.413 310 H N 5.345 124.673 119.070 0.430 0.000 2.539 310 H HA 0.704 5.260 4.556 0.000 0.000 0.332 310 H C -1.240 174.229 175.328 0.234 0.000 1.031 310 H CA -0.522 55.706 56.048 0.301 0.000 1.206 310 H CB 1.804 31.670 29.762 0.174 0.000 1.446 310 H HN 0.564 nan 8.280 nan 0.000 0.496 311 L N 5.856 127.157 121.223 0.129 0.000 2.409 311 L HA 0.522 4.862 4.340 0.000 0.000 0.272 311 L C -2.764 174.039 176.870 -0.112 0.000 0.980 311 L CA -1.994 52.792 54.840 -0.091 0.000 0.826 311 L CB 2.025 43.869 42.059 -0.359 0.000 1.268 311 L HN 0.339 nan 8.230 nan 0.000 0.407 312 P HA 0.084 nan 4.420 nan 0.000 0.267 312 P C -1.509 175.875 177.300 0.141 0.000 1.200 312 P CA -0.112 63.081 63.100 0.154 0.000 0.772 312 P CB 0.387 32.301 31.700 0.358 0.000 0.855 313 K N 4.204 124.617 120.400 0.022 0.000 2.234 313 K HA 0.498 4.819 4.320 0.000 0.000 0.277 313 K C -1.051 175.594 176.600 0.075 0.000 1.038 313 K CA -0.447 55.802 56.287 -0.063 0.000 0.888 313 K CB 0.060 32.493 32.500 -0.112 0.000 1.091 313 K HN 0.454 nan 8.250 nan 0.000 0.467 314 F N -0.242 119.707 119.950 -0.001 0.000 2.693 314 F HA 0.420 4.947 4.527 0.000 0.000 0.309 314 F C -1.277 174.522 175.800 -0.001 0.000 1.129 314 F CA -1.055 56.938 58.000 -0.012 0.000 0.948 314 F CB 1.619 40.612 39.000 -0.012 0.000 1.315 314 F HN 0.246 nan 8.300 nan 0.000 0.447 315 S N 2.903 118.736 115.700 0.222 0.000 2.774 315 S HA 0.739 5.209 4.470 0.000 0.000 0.297 315 S C -1.567 173.154 174.600 0.201 0.000 1.143 315 S CA -0.509 57.777 58.200 0.142 0.000 1.090 315 S CB 0.195 63.412 63.200 0.029 0.000 1.019 315 S HN 0.575 nan 8.310 nan 0.000 0.482 316 I N 4.793 125.526 120.570 0.271 0.000 2.389 316 I HA 0.436 4.606 4.170 0.000 0.000 0.288 316 I C 0.329 176.520 176.117 0.124 0.000 0.999 316 I CA -0.457 60.940 61.300 0.161 0.000 1.129 316 I CB 1.439 39.512 38.000 0.122 0.000 1.288 316 I HN 0.734 nan 8.210 nan 0.000 0.444 317 S N 4.189 119.928 115.700 0.065 0.000 2.503 317 S HA 0.881 5.351 4.470 0.000 0.000 0.301 317 S C -0.210 174.385 174.600 -0.010 0.000 1.087 317 S CA -0.489 57.741 58.200 0.050 0.000 1.042 317 S CB 2.141 65.356 63.200 0.025 0.000 1.043 317 S HN 0.662 nan 8.310 nan 0.000 0.489 318 T N -0.610 113.920 114.554 -0.040 0.000 2.907 318 T HA 0.711 5.062 4.350 0.000 0.000 0.292 318 T C -1.656 172.856 174.700 -0.313 0.000 1.043 318 T CA -0.808 61.157 62.100 -0.226 0.000 1.003 318 T CB 1.289 69.971 68.868 -0.310 0.000 1.084 318 T HN 0.587 nan 8.240 nan 0.000 0.483 319 D N 0.552 120.679 120.400 -0.455 0.000 2.629 319 D HA 0.532 5.173 4.640 0.000 0.000 0.250 319 D C -1.468 174.566 176.300 -0.443 0.000 1.126 319 D CA -0.297 53.519 54.000 -0.307 0.000 0.852 319 D CB 1.151 41.864 40.800 -0.146 0.000 1.335 319 D HN 0.491 nan 8.370 nan 0.000 0.518 320 Y N 0.279 120.636 120.300 0.095 0.000 2.425 320 Y HA 0.493 5.043 4.550 0.000 0.000 0.344 320 Y C 0.076 176.022 175.900 0.078 0.000 0.969 320 Y CA -1.123 57.026 58.100 0.082 0.000 1.052 320 Y CB 2.298 40.821 38.460 0.105 0.000 1.215 320 Y HN 0.219 nan 8.280 nan 0.000 0.451 321 S N 3.595 119.411 115.700 0.193 0.000 2.404 321 S HA 0.371 4.841 4.470 0.000 0.000 0.309 321 S C 0.465 175.108 174.600 0.070 0.000 1.076 321 S CA -0.468 57.799 58.200 0.111 0.000 1.095 321 S CB -0.078 63.152 63.200 0.049 0.000 0.972 321 S HN 0.771 nan 8.310 nan 0.000 0.484 322 L N 4.156 125.422 121.223 0.071 0.000 2.592 322 L HA 0.198 4.538 4.340 0.000 0.000 0.227 322 L C 2.322 179.149 176.870 -0.072 0.000 1.127 322 L CA 0.156 55.003 54.840 0.011 0.000 0.884 322 L CB -0.154 41.934 42.059 0.049 0.000 1.065 322 L HN 0.691 nan 8.230 nan 0.000 0.457 323 E N 1.021 121.106 120.200 -0.192 0.000 2.065 323 E HA -0.291 4.060 4.350 0.000 0.000 0.201 323 E C 1.297 177.647 176.600 -0.416 0.000 1.016 323 E CA 2.033 58.078 56.400 -0.592 0.000 0.818 323 E CB 0.163 29.357 29.700 -0.844 0.000 0.749 323 E HN 0.450 nan 8.360 nan 0.000 0.453 324 D N 0.124 120.369 120.400 -0.257 0.000 2.092 324 D HA -0.178 4.462 4.640 0.000 0.000 0.193 324 D C 2.178 178.401 176.300 -0.129 0.000 0.994 324 D CA 2.093 55.988 54.000 -0.175 0.000 0.828 324 D CB -0.416 40.309 40.800 -0.126 0.000 0.963 324 D HN 0.357 nan 8.370 nan 0.000 0.450 325 V N -0.594 119.244 119.914 -0.128 0.000 2.427 325 V HA -0.140 3.980 4.120 0.000 0.000 0.248 325 V C 2.552 178.601 176.094 -0.075 0.000 1.051 325 V CA 1.006 63.229 62.300 -0.128 0.000 1.048 325 V CB -1.000 30.699 31.823 -0.206 0.000 0.666 325 V HN 0.088 nan 8.190 nan 0.000 0.456 326 L N 0.775 121.982 121.223 -0.026 0.000 2.093 326 L HA -0.098 4.242 4.340 0.000 0.000 0.208 326 L C 2.882 179.832 176.870 0.133 0.000 1.085 326 L CA 1.748 56.650 54.840 0.103 0.000 0.755 326 L CB -0.787 41.417 42.059 0.242 0.000 0.904 326 L HN 0.339 nan 8.230 nan 0.000 0.435 327 S N -0.089 115.652 115.700 0.068 0.000 2.370 327 S HA -0.173 4.297 4.470 0.000 0.000 0.226 327 S C 1.890 176.514 174.600 0.041 0.000 1.033 327 S CA 1.237 59.479 58.200 0.069 0.000 1.011 327 S CB -0.158 63.029 63.200 -0.021 0.000 0.852 327 S HN 0.372 nan 8.310 nan 0.000 0.457 328 K N 0.872 121.273 120.400 0.001 0.000 2.280 328 K HA 0.042 4.362 4.320 0.000 0.000 0.202 328 K C 1.402 178.009 176.600 0.013 0.000 1.047 328 K CA 0.726 57.010 56.287 -0.005 0.000 0.942 328 K CB -0.287 32.191 32.500 -0.036 0.000 0.739 328 K HN 0.387 nan 8.250 nan 0.000 0.457 329 L N -0.111 121.132 121.223 0.034 0.000 2.591 329 L HA 0.103 4.443 4.340 0.000 0.000 0.228 329 L C 1.015 177.936 176.870 0.086 0.000 1.133 329 L CA 0.250 55.128 54.840 0.064 0.000 0.880 329 L CB -0.053 42.066 42.059 0.100 0.000 1.033 329 L HN 0.358 nan 8.230 nan 0.000 0.450 330 G N 0.923 109.770 108.800 0.079 0.000 2.141 330 G HA2 -0.259 3.701 3.960 0.000 0.000 0.242 330 G HA3 -0.259 3.701 3.960 0.000 0.000 0.242 330 G C 0.160 175.115 174.900 0.091 0.000 0.982 330 G CA -0.376 44.770 45.100 0.076 0.000 0.662 330 G HN 0.303 nan 8.290 nan 0.000 0.527 331 I N 0.647 121.294 120.570 0.129 0.000 2.282 331 I HA 0.417 4.587 4.170 0.000 0.000 0.290 331 I C 1.325 177.573 176.117 0.218 0.000 1.090 331 I CA -0.418 60.961 61.300 0.131 0.000 1.231 331 I CB 0.720 38.803 38.000 0.139 0.000 1.434 331 I HN 0.148 nan 8.210 nan 0.000 0.487 332 R N 2.963 123.550 120.500 0.144 0.000 2.437 332 R HA 0.071 4.411 4.340 0.000 0.000 0.184 332 R C 1.776 178.159 176.300 0.138 0.000 0.850 332 R CA -0.153 56.075 56.100 0.214 0.000 1.073 332 R CB 0.099 30.477 30.300 0.130 0.000 1.336 332 R HN 0.465 nan 8.270 nan 0.000 0.640 333 E N 1.438 121.660 120.200 0.037 0.000 2.085 333 E HA -0.183 4.167 4.350 0.000 0.000 0.194 333 E C 1.779 178.347 176.600 -0.053 0.000 0.994 333 E CA 1.319 57.721 56.400 0.003 0.000 0.801 333 E CB 0.077 29.770 29.700 -0.012 0.000 0.743 333 E HN 0.067 nan 8.360 nan 0.000 0.453 334 V N 0.105 119.913 119.914 -0.177 0.000 2.660 334 V HA -0.230 3.890 4.120 0.000 0.000 0.257 334 V C 1.176 177.062 176.094 -0.347 0.000 1.088 334 V CA 1.657 63.759 62.300 -0.329 0.000 1.106 334 V CB -0.433 31.093 31.823 -0.496 0.000 0.686 334 V HN 0.317 nan 8.190 nan 0.000 0.481 335 F N 0.042 119.984 119.950 -0.013 0.000 2.727 335 F HA 0.303 4.831 4.527 0.000 0.000 0.302 335 F C 1.369 177.158 175.800 -0.018 0.000 1.097 335 F CA 0.383 58.374 58.000 -0.016 0.000 1.330 335 F CB -0.260 38.733 39.000 -0.012 0.000 1.084 335 F HN 0.265 nan 8.300 nan 0.000 0.578 336 S N -1.372 114.402 115.700 0.123 0.000 2.767 336 S HA 0.267 4.737 4.470 0.000 0.000 0.300 336 S C 1.342 175.964 174.600 0.036 0.000 1.123 336 S CA 0.089 58.336 58.200 0.078 0.000 0.992 336 S CB 1.112 64.351 63.200 0.065 0.000 1.138 336 S HN 0.170 nan 8.310 nan 0.000 0.550 337 T N -1.698 112.871 114.554 0.025 0.000 3.007 337 T HA -0.056 4.294 4.350 0.000 0.000 0.270 337 T C 1.217 175.919 174.700 0.003 0.000 1.107 337 T CA 1.156 63.263 62.100 0.011 0.000 1.118 337 T CB -0.556 68.317 68.868 0.010 0.000 0.889 337 T HN 0.648 nan 8.240 nan 0.000 0.506 338 Q N 0.759 120.562 119.800 0.005 0.000 2.360 338 Q HA 0.530 4.870 4.340 0.000 0.000 0.202 338 Q C 0.862 176.853 176.000 -0.015 0.000 0.915 338 Q CA -0.125 55.676 55.803 -0.003 0.000 0.943 338 Q CB 0.130 28.869 28.738 0.002 0.000 1.064 338 Q HN 0.696 nan 8.270 nan 0.000 0.511 339 A N 1.444 124.251 122.820 -0.022 0.000 2.567 339 A HA -0.048 4.272 4.320 0.000 0.000 0.240 339 A C -0.181 177.374 177.584 -0.048 0.000 1.053 339 A CA 0.291 52.300 52.037 -0.046 0.000 0.755 339 A CB 0.126 19.091 19.000 -0.058 0.000 0.978 339 A HN 0.119 nan 8.150 nan 0.000 0.507 340 D N 2.898 123.264 120.400 -0.056 0.000 2.472 340 D HA 0.397 5.037 4.640 0.000 0.000 0.234 340 D C -0.184 176.071 176.300 -0.075 0.000 1.088 340 D CA -0.097 53.870 54.000 -0.055 0.000 0.882 340 D CB 0.407 41.183 40.800 -0.040 0.000 1.037 340 D HN 0.442 nan 8.370 nan 0.000 0.520 341 L N 2.783 123.951 121.223 -0.092 0.000 3.062 341 L HA 0.079 4.419 4.340 0.000 0.000 0.255 341 L C 1.884 178.671 176.870 -0.139 0.000 1.274 341 L CA -0.151 54.609 54.840 -0.133 0.000 1.047 341 L CB 0.259 42.223 42.059 -0.160 0.000 1.402 341 L HN 0.235 nan 8.230 nan 0.000 0.550 342 S N -0.326 115.317 115.700 -0.095 0.000 2.469 342 S HA -0.146 4.324 4.470 0.000 0.000 0.238 342 S C 1.888 176.437 174.600 -0.086 0.000 0.998 342 S CA 0.873 59.026 58.200 -0.080 0.000 0.957 342 S CB -0.044 63.126 63.200 -0.050 0.000 0.764 342 S HN 0.435 nan 8.310 nan 0.000 0.514 343 A N 0.914 123.677 122.820 -0.096 0.000 2.208 343 A HA 0.389 4.710 4.320 0.000 0.000 0.209 343 A C 1.901 179.382 177.584 -0.171 0.000 1.161 343 A CA 0.340 52.333 52.037 -0.073 0.000 0.782 343 A CB -0.551 18.441 19.000 -0.013 0.000 0.816 343 A HN 0.611 nan 8.150 nan 0.000 0.477 344 I N -0.797 119.568 120.570 -0.342 0.000 2.628 344 I HA -0.072 4.098 4.170 0.000 0.000 0.255 344 I C 2.360 178.316 176.117 -0.268 0.000 1.119 344 I CA 1.713 62.671 61.300 -0.570 0.000 1.448 344 I CB -0.094 37.449 38.000 -0.762 0.000 1.133 344 I HN 0.434 nan 8.210 nan 0.000 0.438 345 T N -3.188 111.261 114.554 -0.176 0.000 2.959 345 T HA 0.318 4.668 4.350 0.000 0.000 0.254 345 T C 1.580 176.242 174.700 -0.063 0.000 1.003 345 T CA 0.504 62.543 62.100 -0.102 0.000 0.950 345 T CB 0.871 69.687 68.868 -0.087 0.000 1.090 345 T HN 0.420 nan 8.240 nan 0.000 0.503 346 G N 1.795 110.557 108.800 -0.062 0.000 2.168 346 G HA2 -0.242 3.718 3.960 0.000 0.000 0.263 346 G HA3 -0.242 3.718 3.960 0.000 0.000 0.263 346 G C 0.296 175.175 174.900 -0.034 0.000 0.977 346 G CA 0.963 46.040 45.100 -0.039 0.000 0.659 346 G HN 1.263 nan 8.290 nan 0.000 0.533 347 T N -3.934 110.596 114.554 -0.041 0.000 2.858 347 T HA 0.739 5.089 4.350 0.000 0.000 0.285 347 T C 0.415 175.092 174.700 -0.039 0.000 1.052 347 T CA -0.437 61.644 62.100 -0.033 0.000 1.009 347 T CB 1.829 70.681 68.868 -0.027 0.000 1.241 347 T HN -0.060 nan 8.240 nan 0.000 0.542 348 K N 0.408 120.790 120.400 -0.031 0.000 2.498 348 K HA 0.196 4.516 4.320 0.000 0.000 0.207 348 K C -0.164 176.420 176.600 -0.028 0.000 1.033 348 K CA -0.142 56.126 56.287 -0.032 0.000 1.138 348 K CB 0.340 32.825 32.500 -0.024 0.000 0.860 348 K HN 0.517 nan 8.250 nan 0.000 0.490 349 D N 0.517 120.901 120.400 -0.027 0.000 2.348 349 D HA -0.011 4.629 4.640 0.000 0.000 0.211 349 D C 0.272 176.560 176.300 -0.020 0.000 0.998 349 D CA 0.156 54.145 54.000 -0.018 0.000 0.873 349 D CB 0.377 41.171 40.800 -0.010 0.000 0.925 349 D HN 0.063 nan 8.370 nan 0.000 0.524 350 L N 1.433 122.634 121.223 -0.037 0.000 2.325 350 L HA 0.380 4.720 4.340 0.000 0.000 0.279 350 L C 0.031 176.872 176.870 -0.048 0.000 1.054 350 L CA -0.341 54.474 54.840 -0.043 0.000 0.804 350 L CB 0.884 42.902 42.059 -0.069 0.000 1.200 350 L HN -0.060 nan 8.230 nan 0.000 0.436 351 R N 2.655 123.133 120.500 -0.036 0.000 2.710 351 R HA 0.623 4.963 4.340 0.000 0.000 0.270 351 R C -1.808 174.481 176.300 -0.019 0.000 1.021 351 R CA -0.985 55.093 56.100 -0.037 0.000 0.889 351 R CB 0.991 31.288 30.300 -0.005 0.000 1.243 351 R HN 0.260 nan 8.270 nan 0.000 0.464 352 V N 2.383 122.281 119.914 -0.027 0.000 2.508 352 V HA 0.071 4.191 4.120 0.000 0.000 0.281 352 V C 0.753 176.960 176.094 0.188 0.000 1.041 352 V CA 0.204 62.532 62.300 0.046 0.000 1.016 352 V CB 1.300 33.107 31.823 -0.027 0.000 0.984 352 V HN 0.955 nan 8.190 nan 0.000 0.478 353 S N 3.277 119.034 115.700 0.095 0.000 2.427 353 S HA 0.141 4.612 4.470 0.000 0.000 0.224 353 S C 0.482 175.119 174.600 0.062 0.000 1.047 353 S CA 0.326 58.555 58.200 0.048 0.000 0.953 353 S CB 0.169 63.320 63.200 -0.082 0.000 0.824 353 S HN 0.817 nan 8.310 nan 0.000 0.502 354 Q N 0.304 120.149 119.800 0.076 0.000 2.379 354 Q HA 0.554 4.894 4.340 0.000 0.000 0.278 354 Q C -1.858 174.234 176.000 0.154 0.000 1.068 354 Q CA -0.437 55.415 55.803 0.082 0.000 0.816 354 Q CB 2.927 31.684 28.738 0.032 0.000 1.387 354 Q HN 0.026 nan 8.270 nan 0.000 0.413 355 V N 2.276 122.291 119.914 0.168 0.000 2.350 355 V HA 0.380 4.501 4.120 0.000 0.000 0.285 355 V C -0.583 175.618 176.094 0.179 0.000 1.014 355 V CA -0.634 61.781 62.300 0.192 0.000 0.831 355 V CB 1.610 33.572 31.823 0.233 0.000 1.000 355 V HN 0.494 nan 8.190 nan 0.000 0.433 356 V N 4.481 124.513 119.914 0.196 0.000 2.398 356 V HA 0.476 4.596 4.120 0.000 0.000 0.286 356 V C -0.641 175.620 176.094 0.279 0.000 1.026 356 V CA -0.584 61.840 62.300 0.206 0.000 0.868 356 V CB 1.635 33.555 31.823 0.162 0.000 0.982 356 V HN 0.952 nan 8.190 nan 0.000 0.443 357 H N 4.026 123.212 119.070 0.193 0.000 2.658 357 H HA 0.597 5.153 4.556 0.000 0.000 0.337 357 H C -0.656 174.803 175.328 0.219 0.000 1.009 357 H CA -0.646 55.537 56.048 0.225 0.000 1.231 357 H CB 1.416 31.337 29.762 0.265 0.000 1.508 357 H HN 0.601 nan 8.280 nan 0.000 0.517 358 K N 3.989 124.220 120.400 -0.282 0.000 2.358 358 K HA 0.764 5.084 4.320 0.000 0.000 0.260 358 K C -1.577 174.860 176.600 -0.273 0.000 0.956 358 K CA -0.789 55.372 56.287 -0.211 0.000 0.834 358 K CB 1.143 33.638 32.500 -0.008 0.000 1.102 358 K HN 0.642 nan 8.250 nan 0.000 0.431 359 A N 3.311 126.056 122.820 -0.124 0.000 2.342 359 A HA 0.654 4.974 4.320 0.000 0.000 0.323 359 A C -1.226 176.518 177.584 0.268 0.000 1.125 359 A CA -0.720 51.414 52.037 0.162 0.000 0.785 359 A CB 1.447 20.648 19.000 0.336 0.000 1.221 359 A HN 0.442 nan 8.150 nan 0.000 0.463 360 V N 2.800 122.954 119.914 0.400 0.000 2.444 360 V HA 0.529 4.649 4.120 0.000 0.000 0.294 360 V C -0.931 175.326 176.094 0.272 0.000 1.022 360 V CA -0.485 61.986 62.300 0.285 0.000 0.850 360 V CB 1.231 33.177 31.823 0.204 0.000 0.992 360 V HN 0.798 nan 8.190 nan 0.000 0.426 361 L N 4.627 125.931 121.223 0.135 0.000 2.349 361 L HA 0.727 5.068 4.340 0.000 0.000 0.278 361 L C -0.861 176.032 176.870 0.039 0.000 0.996 361 L CA 0.108 54.928 54.840 -0.033 0.000 0.825 361 L CB 1.680 43.706 42.059 -0.056 0.000 1.243 361 L HN 0.598 nan 8.230 nan 0.000 0.412 362 D N 4.554 124.906 120.400 -0.080 0.000 2.256 362 D HA 0.520 5.160 4.640 0.000 0.000 0.246 362 D C -0.998 175.105 176.300 -0.328 0.000 1.042 362 D CA -0.145 53.737 54.000 -0.197 0.000 0.841 362 D CB 2.818 43.510 40.800 -0.180 0.000 1.223 362 D HN 0.267 nan 8.370 nan 0.000 0.470 363 V N 1.261 120.812 119.914 -0.606 0.000 2.482 363 V HA 0.750 4.870 4.120 0.000 0.000 0.295 363 V C -0.110 175.803 176.094 -0.302 0.000 1.026 363 V CA -0.342 61.691 62.300 -0.446 0.000 0.856 363 V CB 1.289 32.763 31.823 -0.582 0.000 1.001 363 V HN 0.813 nan 8.190 nan 0.000 0.424 364 A N 3.659 126.432 122.820 -0.078 0.000 2.583 364 A HA 0.801 5.121 4.320 0.000 0.000 0.299 364 A C 0.416 178.099 177.584 0.165 0.000 1.258 364 A CA -0.357 51.657 52.037 -0.037 0.000 0.682 364 A CB 0.932 19.888 19.000 -0.073 0.000 1.332 364 A HN 0.595 nan 8.150 nan 0.000 0.485 365 E N -0.404 119.877 120.200 0.134 0.000 2.106 365 E HA -0.038 4.312 4.350 0.000 0.000 0.192 365 E C 1.483 178.364 176.600 0.469 0.000 0.984 365 E CA 2.197 58.779 56.400 0.302 0.000 0.806 365 E CB -0.122 29.695 29.700 0.195 0.000 0.750 365 E HN 0.638 nan 8.360 nan 0.000 0.458 366 T N -1.408 113.294 114.554 0.246 0.000 3.067 366 T HA 0.288 4.638 4.350 0.000 0.000 0.257 366 T C 1.052 175.771 174.700 0.032 0.000 1.105 366 T CA 0.668 62.875 62.100 0.179 0.000 1.104 366 T CB 0.562 69.469 68.868 0.066 0.000 0.925 366 T HN 0.371 nan 8.240 nan 0.000 0.498 367 G N 1.438 110.103 108.800 -0.225 0.000 2.010 367 G HA2 -0.121 3.839 3.960 0.000 0.000 0.088 367 G HA3 -0.121 3.839 3.960 0.000 0.000 0.088 367 G C 1.050 175.594 174.900 -0.593 0.000 1.216 367 G CA 0.433 44.981 45.100 -0.920 0.000 1.074 367 G HN 0.307 nan 8.290 nan 0.000 0.300 368 T N -0.601 113.663 114.554 -0.484 0.000 3.051 368 T HA 0.382 4.732 4.350 0.000 0.000 0.255 368 T C 0.729 175.272 174.700 -0.262 0.000 1.085 368 T CA 1.152 62.996 62.100 -0.427 0.000 1.109 368 T CB 0.733 69.219 68.868 -0.638 0.000 0.921 368 T HN 0.356 nan 8.240 nan 0.000 0.488 369 E N 1.056 121.132 120.200 -0.205 0.000 2.191 369 E HA 0.630 4.980 4.350 0.000 0.000 0.278 369 E C -0.462 176.097 176.600 -0.067 0.000 0.972 369 E CA -0.724 55.602 56.400 -0.124 0.000 0.804 369 E CB 1.491 31.127 29.700 -0.106 0.000 1.110 369 E HN 0.498 nan 8.360 nan 0.000 0.394 370 A N 2.441 125.229 122.820 -0.053 0.000 2.445 370 A HA 0.523 4.843 4.320 0.000 0.000 0.242 370 A C -0.219 177.366 177.584 0.000 0.000 1.075 370 A CA 0.038 52.061 52.037 -0.023 0.000 0.777 370 A CB 0.519 19.500 19.000 -0.031 0.000 1.013 370 A HN 0.617 nan 8.150 nan 0.000 0.493 371 A N 1.084 123.920 122.820 0.026 0.000 2.312 371 A HA 0.701 5.021 4.320 0.000 0.000 0.328 371 A C 0.481 178.082 177.584 0.027 0.000 1.158 371 A CA 0.024 52.083 52.037 0.037 0.000 0.821 371 A CB 0.594 nan 19.000 nan 0.000 1.170 371 A HN 2.107 nan 8.150 nan 0.000 0.490 372 A N 0.982 123.816 122.820 0.022 0.000 2.401 372 A HA 0.618 4.938 4.320 0.000 0.000 0.259 372 A C 0.446 178.045 177.584 0.026 0.000 1.103 372 A CA 0.334 52.382 52.037 0.018 0.000 0.789 372 A CB 0.045 19.053 19.000 0.013 0.000 1.035 372 A HN 2.081 nan 8.150 nan 0.000 0.491 373 A N 2.242 125.076 122.820 0.024 0.000 2.330 373 A HA 0.752 5.073 4.320 0.000 0.000 0.327 373 A C -0.048 177.551 177.584 0.024 0.000 1.155 373 A CA -0.401 51.653 52.037 0.028 0.000 0.803 373 A CB 1.004 20.023 19.000 0.032 0.000 1.208 373 A HN 0.784 nan 8.150 nan 0.000 0.477 374 T N 1.320 115.889 114.554 0.026 0.000 2.841 374 T HA 0.700 5.050 4.350 0.000 0.000 0.285 374 T C 0.427 175.142 174.700 0.025 0.000 0.991 374 T CA 0.654 62.767 62.100 0.022 0.000 0.966 374 T CB 1.195 70.075 68.868 0.020 0.000 0.962 374 T HN 2.351 nan 8.240 nan 0.000 0.438 375 G N 2.007 110.821 108.800 0.024 0.000 2.508 375 G HA2 -0.016 3.944 3.960 0.000 0.000 0.220 375 G HA3 -0.016 3.944 3.960 0.000 0.000 0.220 375 G C -1.285 173.634 174.900 0.031 0.000 1.287 375 G CA -0.408 44.707 45.100 0.026 0.000 0.916 375 G HN 1.016 nan 8.290 nan 0.000 0.574 376 V N 0.626 120.562 119.914 0.037 0.000 2.623 376 V HA 0.618 4.738 4.120 0.000 0.000 0.304 376 V C 0.169 176.299 176.094 0.061 0.000 1.054 376 V CA -0.548 61.779 62.300 0.045 0.000 0.882 376 V CB 1.709 33.558 31.823 0.044 0.000 1.002 376 V HN 0.920 nan 8.190 nan 0.000 0.424 377 K N 3.554 123.990 120.400 0.060 0.000 2.201 377 K HA 0.480 4.800 4.320 0.000 0.000 0.278 377 K C -0.867 175.798 176.600 0.109 0.000 1.027 377 K CA -0.574 55.757 56.287 0.073 0.000 0.909 377 K CB 0.926 33.449 32.500 0.037 0.000 1.062 377 K HN 0.530 nan 8.250 nan 0.000 0.465 378 F N 5.121 125.065 119.950 -0.010 0.000 2.445 378 F HA 0.360 4.887 4.527 0.000 0.000 0.359 378 F C -0.485 175.303 175.800 -0.020 0.000 1.101 378 F CA -0.534 57.457 58.000 -0.015 0.000 1.177 378 F CB 0.509 39.502 39.000 -0.012 0.000 1.110 378 F HN 0.323 nan 8.300 nan 0.000 0.522 379 V N 8.216 127.766 119.914 -0.607 0.000 2.277 379 V HA 0.485 4.605 4.120 0.000 0.000 0.269 379 V C -2.389 173.192 176.094 -0.855 0.000 1.036 379 V CA -1.792 60.163 62.300 -0.574 0.000 0.821 379 V CB 0.114 nan 31.823 nan 0.000 1.052 379 V HN 0.595 nan 8.190 nan 0.000 0.462 380 P HA 0.487 nan 4.420 nan 0.000 0.286 380 P C -0.108 177.026 177.300 -0.277 0.000 1.269 380 P CA -0.410 62.321 63.100 -0.616 0.000 0.787 380 P CB 1.213 32.700 31.700 -0.354 0.000 0.920 381 M N 1.582 121.076 119.600 -0.177 0.000 2.260 381 M HA 0.098 4.578 4.480 0.000 0.000 0.348 381 M C 1.195 177.449 176.300 -0.077 0.000 1.342 381 M CA -0.087 55.150 55.300 -0.106 0.000 1.040 381 M CB -0.762 31.796 32.600 -0.069 0.000 1.810 381 M HN 0.626 nan 8.290 nan 0.000 0.453 382 S N 2.123 117.782 115.700 -0.068 0.000 2.601 382 S HA 0.587 5.057 4.470 0.000 0.000 0.271 382 S C 1.246 175.818 174.600 -0.047 0.000 1.305 382 S CA -0.396 57.772 58.200 -0.053 0.000 1.022 382 S CB 1.150 64.320 63.200 -0.049 0.000 0.940 382 S HN 0.994 nan 8.310 nan 0.000 0.525 383 A N 1.749 124.546 122.820 -0.038 0.000 2.015 383 A HA 0.081 4.401 4.320 0.000 0.000 0.219 383 A C 1.195 178.747 177.584 -0.053 0.000 1.163 383 A CA 0.994 53.007 52.037 -0.040 0.000 0.646 383 A CB -0.827 18.157 19.000 -0.027 0.000 0.806 383 A HN 0.926 nan 8.150 nan 0.000 0.448 384 K N -0.371 120.000 120.400 -0.048 0.000 2.472 384 K HA 0.057 4.377 4.320 0.000 0.000 0.269 384 K C 0.880 177.428 176.600 -0.086 0.000 1.056 384 K CA 0.830 57.087 56.287 -0.050 0.000 1.158 384 K CB -0.018 32.456 32.500 -0.044 0.000 0.821 384 K HN 0.379 nan 8.250 nan 0.000 0.486 385 L N 4.443 125.614 121.223 -0.087 0.000 2.049 385 L HA 0.099 4.439 4.340 0.000 0.000 0.203 385 L C 1.040 177.657 176.870 -0.421 0.000 1.074 385 L CA 1.235 55.941 54.840 -0.223 0.000 0.749 385 L CB -1.165 40.815 42.059 -0.132 0.000 0.907 385 L HN 0.845 nan 8.230 nan 0.000 0.439 386 Y N 1.640 121.910 120.300 -0.049 0.000 2.638 386 Y HA 0.471 5.021 4.550 0.000 0.000 0.367 386 Y C -2.102 173.752 175.900 -0.076 0.000 1.001 386 Y CA -3.182 54.883 58.100 -0.059 0.000 1.133 386 Y CB 0.090 38.516 38.460 -0.056 0.000 1.199 386 Y HN 0.320 nan 8.280 nan 0.000 0.642 387 P HA 0.069 nan 4.420 nan 0.000 0.275 387 P C -0.542 176.712 177.300 -0.077 0.000 1.227 387 P CA -0.365 62.707 63.100 -0.046 0.000 0.781 387 P CB 1.862 33.522 31.700 -0.066 0.000 0.906 388 L N 4.011 125.167 121.223 -0.110 0.000 2.315 388 L HA 0.334 4.674 4.340 0.000 0.000 0.283 388 L C 0.141 176.886 176.870 -0.208 0.000 1.089 388 L CA 0.450 55.188 54.840 -0.170 0.000 0.833 388 L CB -0.124 41.800 42.059 -0.226 0.000 1.170 388 L HN 0.545 nan 8.230 nan 0.000 0.442 389 T N 2.320 116.699 114.554 -0.291 0.000 2.856 389 T HA 0.791 5.141 4.350 0.000 0.000 0.283 389 T C -0.660 173.718 174.700 -0.537 0.000 1.008 389 T CA -0.783 61.031 62.100 -0.478 0.000 0.997 389 T CB 1.675 70.080 68.868 -0.771 0.000 0.992 389 T HN 0.310 nan 8.240 nan 0.000 0.454 390 V N 3.560 123.188 119.914 -0.476 0.000 2.488 390 V HA 0.409 4.529 4.120 0.000 0.000 0.293 390 V C -1.598 174.373 176.094 -0.205 0.000 1.027 390 V CA -0.929 61.154 62.300 -0.361 0.000 0.862 390 V CB 0.971 32.713 31.823 -0.135 0.000 1.008 390 V HN 0.876 nan 8.190 nan 0.000 0.428 391 Y N 4.015 124.154 120.300 -0.268 0.000 2.338 391 Y HA 0.548 5.098 4.550 0.000 0.000 0.328 391 Y C -0.143 175.641 175.900 -0.194 0.000 0.965 391 Y CA -2.197 55.826 58.100 -0.128 0.000 1.208 391 Y CB 1.315 39.709 38.460 -0.109 0.000 1.132 391 Y HN 0.578 nan 8.280 nan 0.000 0.469 392 F N 3.673 123.663 119.950 0.067 0.000 2.640 392 F HA 0.166 4.694 4.527 0.000 0.000 0.354 392 F C 0.740 176.585 175.800 0.076 0.000 1.213 392 F CA -0.443 57.483 58.000 -0.123 0.000 1.314 392 F CB -0.272 38.355 39.000 -0.621 0.000 1.679 392 F HN 0.432 nan 8.300 nan 0.000 0.622 393 N N 1.335 120.122 118.700 0.145 0.000 2.338 393 N HA 0.145 4.886 4.740 0.000 0.000 0.251 393 N C -0.271 174.938 175.510 -0.502 0.000 1.199 393 N CA -0.525 52.520 53.050 -0.008 0.000 0.879 393 N CB 0.259 38.831 38.487 0.141 0.000 1.159 393 N HN 0.505 nan 8.380 nan 0.000 0.514 394 R N -2.446 117.785 120.500 -0.450 0.000 2.752 394 R HA 0.630 4.970 4.340 0.000 0.000 0.271 394 R C -3.265 173.086 176.300 0.084 0.000 1.026 394 R CA -1.790 54.024 56.100 -0.476 0.000 0.901 394 R CB -0.021 30.201 30.300 -0.130 0.000 1.243 394 R HN -0.221 nan 8.270 nan 0.000 0.463 395 P HA -0.020 nan 4.420 nan 0.000 0.263 395 P C -1.220 176.363 177.300 0.472 0.000 1.175 395 P CA 0.381 63.730 63.100 0.416 0.000 0.761 395 P CB 0.096 31.946 31.700 0.249 0.000 0.794 396 F N 1.157 121.304 119.950 0.329 0.000 2.692 396 F HA 0.730 5.257 4.527 0.000 0.000 0.320 396 F C -1.740 174.223 175.800 0.271 0.000 1.123 396 F CA -1.534 56.663 58.000 0.328 0.000 0.961 396 F CB 0.832 40.160 39.000 0.546 0.000 1.383 396 F HN -0.042 nan 8.300 nan 0.000 0.483 397 L N 2.185 123.629 121.223 0.369 0.000 2.342 397 L HA 0.716 5.056 4.340 0.000 0.000 0.271 397 L C -0.792 176.224 176.870 0.244 0.000 1.008 397 L CA -0.927 54.025 54.840 0.185 0.000 0.818 397 L CB 2.184 44.323 42.059 0.134 0.000 1.296 397 L HN 0.582 nan 8.230 nan 0.000 0.427 398 I N 2.004 122.631 120.570 0.094 0.000 2.608 398 I HA 0.527 4.697 4.170 0.000 0.000 0.295 398 I C -0.815 175.257 176.117 -0.076 0.000 1.049 398 I CA -0.569 60.704 61.300 -0.044 0.000 1.063 398 I CB 2.286 40.239 38.000 -0.078 0.000 1.248 398 I HN 0.508 nan 8.210 nan 0.000 0.424 399 M N 5.977 125.491 119.600 -0.143 0.000 2.263 399 M HA 0.526 5.006 4.480 0.000 0.000 0.295 399 M C -1.156 174.891 176.300 -0.421 0.000 1.028 399 M CA -0.708 54.419 55.300 -0.290 0.000 0.921 399 M CB 2.699 35.138 32.600 -0.268 0.000 1.601 399 M HN 0.263 nan 8.290 nan 0.000 0.440 400 I N 3.073 123.390 120.570 -0.422 0.000 2.353 400 I HA 0.469 4.639 4.170 0.000 0.000 0.293 400 I C -0.783 175.064 176.117 -0.450 0.000 0.992 400 I CA -0.340 60.803 61.300 -0.262 0.000 1.268 400 I CB 0.444 38.346 38.000 -0.163 0.000 1.387 400 I HN 0.542 nan 8.210 nan 0.000 0.478 401 F N 2.848 122.853 119.950 0.090 0.000 2.508 401 F HA 0.275 4.802 4.527 0.000 0.000 0.325 401 F C 0.439 176.283 175.800 0.074 0.000 1.090 401 F CA -1.075 56.967 58.000 0.070 0.000 0.945 401 F CB 1.384 40.438 39.000 0.089 0.000 1.156 401 F HN 0.413 nan 8.300 nan 0.000 0.463 402 D N 0.758 121.304 120.400 0.242 0.000 2.325 402 D HA 0.131 4.771 4.640 0.000 0.000 0.251 402 D C 1.095 177.503 176.300 0.179 0.000 1.196 402 D CA -0.062 54.038 54.000 0.167 0.000 0.866 402 D CB 1.084 41.945 40.800 0.102 0.000 1.101 402 D HN 0.638 nan 8.370 nan 0.000 0.476 403 T N 0.586 115.237 114.554 0.162 0.000 2.995 403 T HA -0.141 4.209 4.350 0.000 0.000 0.269 403 T C 1.500 176.247 174.700 0.079 0.000 1.091 403 T CA 0.801 62.974 62.100 0.123 0.000 1.128 403 T CB -0.188 68.755 68.868 0.126 0.000 0.891 403 T HN 0.581 nan 8.240 nan 0.000 0.492 404 E N 1.471 121.717 120.200 0.075 0.000 2.106 404 E HA -0.160 4.191 4.350 0.000 0.000 0.192 404 E C 2.092 178.717 176.600 0.042 0.000 0.984 404 E CA 1.749 58.180 56.400 0.052 0.000 0.806 404 E CB -0.033 29.696 29.700 0.047 0.000 0.750 404 E HN 0.809 nan 8.360 nan 0.000 0.458 405 T N -3.782 110.804 114.554 0.054 0.000 2.978 405 T HA 0.171 4.521 4.350 0.000 0.000 0.248 405 T C 0.711 175.441 174.700 0.051 0.000 1.018 405 T CA 0.305 62.431 62.100 0.044 0.000 1.026 405 T CB 0.394 69.289 68.868 0.045 0.000 1.032 405 T HN 0.217 nan 8.240 nan 0.000 0.485 406 E N 0.418 120.669 120.200 0.085 0.000 3.763 406 E HA -0.117 4.233 4.350 0.000 0.000 0.319 406 E C -0.518 176.220 176.600 0.230 0.000 0.804 406 E CA 0.171 56.631 56.400 0.101 0.000 1.196 406 E CB -1.088 28.597 29.700 -0.025 0.000 1.607 406 E HN 0.564 nan 8.360 nan 0.000 0.431 407 I N 0.837 121.519 120.570 0.187 0.000 2.638 407 I HA 0.239 4.409 4.170 0.000 0.000 0.286 407 I C 0.964 177.186 176.117 0.176 0.000 1.088 407 I CA 0.292 61.686 61.300 0.157 0.000 1.397 407 I CB 0.879 38.937 38.000 0.097 0.000 1.414 407 I HN 0.051 nan 8.210 nan 0.000 0.566 408 A N 8.438 131.278 122.820 0.034 0.000 2.280 408 A HA 0.507 4.827 4.320 0.000 0.000 0.320 408 A C -1.461 175.983 177.584 -0.234 0.000 1.366 408 A CA -1.367 50.529 52.037 -0.234 0.000 0.938 408 A CB 0.183 18.901 19.000 -0.469 0.000 1.157 408 A HN 0.549 nan 8.150 nan 0.000 0.536 409 P HA -0.059 nan 4.420 nan 0.000 0.222 409 P C -0.213 176.691 177.300 -0.660 0.000 1.147 409 P CA 1.276 64.139 63.100 -0.396 0.000 0.790 409 P CB 0.020 31.500 31.700 -0.367 0.000 0.780 410 F N -1.137 118.602 119.950 -0.351 0.000 2.591 410 F HA 0.495 5.022 4.527 0.000 0.000 0.309 410 F C 0.164 175.716 175.800 -0.414 0.000 1.098 410 F CA -0.989 56.811 58.000 -0.333 0.000 0.937 410 F CB 1.982 40.821 39.000 -0.269 0.000 1.250 410 F HN -0.390 nan 8.300 nan 0.000 0.447 411 I N 2.256 122.654 120.570 -0.286 0.000 2.569 411 I HA 0.787 4.957 4.170 0.000 0.000 0.290 411 I C -0.958 175.112 176.117 -0.078 0.000 1.088 411 I CA -0.761 60.374 61.300 -0.276 0.000 1.047 411 I CB 2.037 39.759 38.000 -0.463 0.000 1.237 411 I HN 0.709 nan 8.210 nan 0.000 0.421 412 A N 5.542 128.402 122.820 0.068 0.000 2.539 412 A HA 0.729 5.050 4.320 0.000 0.000 0.296 412 A C -1.333 176.352 177.584 0.167 0.000 1.073 412 A CA -0.719 51.414 52.037 0.159 0.000 0.700 412 A CB 2.235 21.298 19.000 0.106 0.000 1.296 412 A HN 0.682 nan 8.150 nan 0.000 0.405 413 K N 1.962 122.478 120.400 0.193 0.000 2.323 413 K HA 0.564 4.884 4.320 0.000 0.000 0.259 413 K C -1.230 175.293 176.600 -0.128 0.000 0.947 413 K CA -0.620 55.719 56.287 0.087 0.000 0.819 413 K CB 0.811 33.466 32.500 0.259 0.000 1.109 413 K HN 0.508 nan 8.250 nan 0.000 0.429 414 I N 4.983 125.303 120.570 -0.416 0.000 2.282 414 I HA 0.168 4.339 4.170 0.000 0.000 0.290 414 I C 0.912 176.843 176.117 -0.310 0.000 1.090 414 I CA -0.137 60.795 61.300 -0.614 0.000 1.231 414 I CB 0.008 37.242 38.000 -1.276 0.000 1.434 414 I HN 0.819 nan 8.210 nan 0.000 0.487 415 A N 5.379 128.117 122.820 -0.137 0.000 1.975 415 A HA 0.059 4.379 4.320 0.000 0.000 0.215 415 A C 0.903 178.533 177.584 0.077 0.000 1.170 415 A CA 0.819 52.885 52.037 0.049 0.000 0.656 415 A CB 0.038 19.064 19.000 0.042 0.000 0.821 415 A HN 0.635 nan 8.150 nan 0.000 0.449 416 N N -1.286 117.293 118.700 -0.203 0.000 2.752 416 N HA 0.220 4.960 4.740 0.000 0.000 0.268 416 N C -3.104 172.127 175.510 -0.465 0.000 1.190 416 N CA -1.161 51.678 53.050 -0.351 0.000 0.897 416 N CB 1.712 40.133 38.487 -0.110 0.000 1.515 416 N HN -0.133 nan 8.380 nan 0.000 0.567 417 P HA 0.114 nan 4.420 nan 0.000 0.257 417 P C 0.343 177.510 177.300 -0.222 0.000 1.281 417 P CA 0.068 62.892 63.100 -0.460 0.000 0.826 417 P CB 0.394 31.821 31.700 -0.456 0.000 1.237 418 K N 0.000 120.273 120.400 -0.212 0.000 2.780 418 K HA 0.000 4.320 4.320 0.000 0.000 0.191 418 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 418 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 418 K HN 0.000 nan 8.250 nan 0.000 0.543