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 1ktw_1_A DATA FIRST_RESID 28 DATA SEQUENCE VSPKTYKDAD FYVAPTQQDV NYDLVDDFGA NGNDTSDDSN ALQRAINAIS DATA SEQUENCE RKPNGGTLLI PNGTYHFLGI QMKSNVHIRV ESDVIIKPTW NGDGKNHRLF DATA SEQUENCE EVGVNNIVRN FSFQGLGNGF LVDFKDSRDK NLAVFKLGDV RNYKISNFTI DATA SEQUENCE DDNKTIFASI LVDVTERNGR LHWSRNGIIE RIKQNNALFG YGLIQTYGAD DATA SEQUENCE NILFRNLHSE GGIALRMETD NLLMKNYKQG GIRNIFADNI RcSKGLAAVM DATA SEQUENCE FGPHFMKNGD VQVTNVSSVS cGSAVRSDSG FVELFSPTDE VHTRQSWKQA DATA SEQUENCE VESKLGRGcA QTPYAXXXXX XXWAARVTQK DAcLDKAKLE YGIEPGSFGT DATA SEQUENCE VKVFDVTARF GYNADLKQDQ LDYFSTSNPM cKRVcLPTKE QWSKQGQIYI DATA SEQUENCE GPSLAAVIDT TPETSKYDYD VKTFNVKRIN FPVNSHKTID TNTESSRVcN DATA SEQUENCE YYGMSEcSSS RWER 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 176.046 176.094 -0.079 0.000 1.182 28 V CA 0.000 62.263 62.300 -0.062 0.000 1.235 28 V CB 0.000 31.756 31.823 -0.112 0.000 1.184 29 S N 1.962 117.600 115.700 -0.103 0.000 2.599 29 S HA 0.904 5.365 4.470 -0.015 0.000 0.287 29 S C -3.076 171.218 174.600 -0.511 0.000 1.105 29 S CA -1.468 56.550 58.200 -0.303 0.000 0.899 29 S CB 2.568 65.648 63.200 -0.200 0.000 1.100 29 S HN 0.679 nan 8.310 nan 0.000 0.482 30 P HA 0.348 nan 4.420 nan 0.000 0.276 30 P C -1.123 176.042 177.300 -0.226 0.000 1.244 30 P CA -0.611 62.068 63.100 -0.701 0.000 0.801 30 P CB 0.545 31.731 31.700 -0.858 0.000 1.006 31 K N 0.489 120.888 120.400 -0.001 0.000 2.237 31 K HA 0.330 4.640 4.320 -0.015 0.000 0.270 31 K C 0.839 177.470 176.600 0.052 0.000 1.015 31 K CA -0.315 56.022 56.287 0.082 0.000 0.949 31 K CB 0.360 33.009 32.500 0.248 0.000 0.976 31 K HN 0.519 nan 8.250 nan 0.000 0.472 32 T N -0.655 113.870 114.554 -0.050 0.000 2.927 32 T HA 0.527 4.868 4.350 -0.015 0.000 0.281 32 T C -0.551 174.053 174.700 -0.160 0.000 0.998 32 T CA -0.630 61.344 62.100 -0.210 0.000 1.019 32 T CB 0.463 69.207 68.868 -0.207 0.000 1.061 32 T HN 0.598 nan 8.240 nan 0.000 0.518 33 Y N -1.827 118.410 120.300 -0.105 0.000 2.705 33 Y HA 0.750 5.291 4.550 -0.016 0.000 0.332 33 Y C -1.071 174.795 175.900 -0.057 0.000 1.221 33 Y CA -1.692 56.324 58.100 -0.140 0.000 1.059 33 Y CB 1.104 39.426 38.460 -0.230 0.000 1.298 33 Y HN 0.992 nan 8.280 nan 0.000 0.459 34 K N -0.651 119.874 120.400 0.208 0.000 2.395 34 K HA 0.517 4.828 4.320 -0.015 0.000 0.247 34 K C -1.037 175.722 176.600 0.265 0.000 0.973 34 K CA -0.712 55.670 56.287 0.158 0.000 0.828 34 K CB 2.462 34.982 32.500 0.033 0.000 1.272 34 K HN 0.462 nan 8.250 nan 0.000 0.439 35 D N 1.179 121.715 120.400 0.227 0.000 2.158 35 D HA -0.172 4.458 4.640 -0.015 0.000 0.197 35 D C 1.691 178.117 176.300 0.210 0.000 0.995 35 D CA 2.098 56.251 54.000 0.255 0.000 0.846 35 D CB -0.317 40.581 40.800 0.163 0.000 0.941 35 D HN 0.692 nan 8.370 nan 0.000 0.456 36 A N 0.545 123.414 122.820 0.082 0.000 2.178 36 A HA -0.145 4.166 4.320 -0.015 0.000 0.218 36 A C 1.410 178.945 177.584 -0.083 0.000 1.157 36 A CA 1.125 53.161 52.037 -0.002 0.000 0.689 36 A CB -0.183 18.797 19.000 -0.034 0.000 0.787 36 A HN 0.039 nan 8.150 nan 0.000 0.465 37 D N -1.359 118.935 120.400 -0.177 0.000 2.312 37 D HA 0.002 4.633 4.640 -0.015 0.000 0.211 37 D C 0.910 176.813 176.300 -0.662 0.000 0.964 37 D CA 0.964 54.684 54.000 -0.466 0.000 0.877 37 D CB -0.073 40.294 40.800 -0.721 0.000 0.924 37 D HN 0.586 nan 8.370 nan 0.000 0.515 38 F N -1.536 118.381 119.950 -0.055 0.000 2.549 38 F HA 0.169 4.689 4.527 -0.013 0.000 0.275 38 F C 0.445 176.254 175.800 0.014 0.000 0.990 38 F CA -0.417 57.550 58.000 -0.055 0.000 1.274 38 F CB 0.271 39.198 39.000 -0.121 0.000 1.064 38 F HN -0.242 nan 8.300 nan 0.000 0.715 39 Y N 0.447 120.793 120.300 0.078 0.000 2.442 39 Y HA 0.685 5.227 4.550 -0.013 0.000 0.344 39 Y C -1.448 174.458 175.900 0.010 0.000 0.976 39 Y CA -2.001 56.109 58.100 0.017 0.000 1.040 39 Y CB 1.741 40.192 38.460 -0.015 0.000 1.228 39 Y HN -0.272 nan 8.280 nan 0.000 0.451 40 V N 6.339 125.838 119.914 -0.693 0.000 2.376 40 V HA 0.697 4.808 4.120 -0.015 0.000 0.287 40 V C 0.136 175.746 176.094 -0.807 0.000 1.015 40 V CA -0.687 61.281 62.300 -0.553 0.000 0.834 40 V CB 0.827 32.490 31.823 -0.266 0.000 1.001 40 V HN 1.019 nan 8.190 nan 0.000 0.428 41 A N 7.802 130.217 122.820 -0.675 0.000 2.406 41 A HA 0.656 4.967 4.320 -0.015 0.000 0.243 41 A C -1.822 175.602 177.584 -0.268 0.000 1.082 41 A CA -0.852 50.928 52.037 -0.428 0.000 0.786 41 A CB -0.173 18.734 19.000 -0.156 0.000 1.029 41 A HN 0.678 nan 8.150 nan 0.000 0.495 42 P HA 0.145 nan 4.420 nan 0.000 0.275 42 P C 0.398 177.608 177.300 -0.149 0.000 1.227 42 P CA 0.185 63.174 63.100 -0.185 0.000 0.781 42 P CB 0.854 32.412 31.700 -0.237 0.000 0.906 43 T N -1.556 112.935 114.554 -0.105 0.000 3.069 43 T HA 0.111 4.452 4.350 -0.015 0.000 0.252 43 T C 0.556 175.214 174.700 -0.070 0.000 1.053 43 T CA -0.043 62.007 62.100 -0.084 0.000 0.964 43 T CB -0.129 68.698 68.868 -0.068 0.000 1.005 43 T HN 0.675 nan 8.240 nan 0.000 0.532 44 Q N -0.259 119.499 119.800 -0.070 0.000 2.426 44 Q HA 0.592 4.923 4.340 -0.015 0.000 0.278 44 Q C -1.960 174.005 176.000 -0.057 0.000 1.007 44 Q CA -1.100 54.669 55.803 -0.056 0.000 0.850 44 Q CB 1.588 30.301 28.738 -0.041 0.000 1.427 44 Q HN 0.236 nan 8.270 nan 0.000 0.391 45 Q N 0.695 120.462 119.800 -0.055 0.000 2.456 45 Q HA 0.300 4.631 4.340 -0.015 0.000 0.283 45 Q C -0.794 175.176 176.000 -0.051 0.000 1.084 45 Q CA -0.783 54.989 55.803 -0.052 0.000 0.801 45 Q CB 2.118 30.815 28.738 -0.068 0.000 1.434 45 Q HN 0.691 nan 8.270 nan 0.000 0.419 46 D N -0.244 120.123 120.400 -0.055 0.000 2.262 46 D HA 0.062 4.693 4.640 -0.015 0.000 0.212 46 D C 0.554 176.793 176.300 -0.101 0.000 0.964 46 D CA 0.992 54.957 54.000 -0.059 0.000 0.875 46 D CB 0.829 41.605 40.800 -0.039 0.000 0.996 46 D HN 0.340 nan 8.370 nan 0.000 0.497 47 V N -2.403 117.407 119.914 -0.175 0.000 3.181 47 V HA 0.582 4.693 4.120 -0.015 0.000 0.308 47 V C -1.174 174.728 176.094 -0.319 0.000 1.214 47 V CA -1.017 61.097 62.300 -0.309 0.000 1.053 47 V CB 2.551 33.980 31.823 -0.656 0.000 1.069 47 V HN -0.120 nan 8.190 nan 0.000 0.441 48 N N 1.003 119.519 118.700 -0.307 0.000 2.549 48 N HA 0.559 5.290 4.740 -0.015 0.000 0.281 48 N C -2.095 173.400 175.510 -0.026 0.000 1.084 48 N CA -0.346 52.611 53.050 -0.154 0.000 0.862 48 N CB 1.644 40.098 38.487 -0.056 0.000 1.333 48 N HN 0.695 nan 8.380 nan 0.000 0.523 49 Y N 0.286 120.625 120.300 0.065 0.000 2.528 49 Y HA 0.365 4.906 4.550 -0.016 0.000 0.335 49 Y C 0.227 176.182 175.900 0.091 0.000 1.093 49 Y CA -1.202 56.971 58.100 0.121 0.000 1.134 49 Y CB 1.086 39.706 38.460 0.266 0.000 1.253 49 Y HN 0.341 nan 8.280 nan 0.000 0.478 50 D N 1.644 122.217 120.400 0.289 0.000 2.391 50 D HA 0.115 4.746 4.640 -0.015 0.000 0.245 50 D C 0.610 177.031 176.300 0.202 0.000 1.069 50 D CA -0.365 53.734 54.000 0.165 0.000 0.831 50 D CB 2.055 42.923 40.800 0.112 0.000 1.204 50 D HN 0.536 nan 8.370 nan 0.000 0.503 51 L N 4.653 125.952 121.223 0.126 0.000 2.042 51 L HA -0.168 4.163 4.340 -0.015 0.000 0.210 51 L C 1.796 178.777 176.870 0.185 0.000 1.076 51 L CA 1.815 56.735 54.840 0.133 0.000 0.749 51 L CB -0.267 41.778 42.059 -0.023 0.000 0.893 51 L HN 0.432 nan 8.230 nan 0.000 0.432 52 V N -0.632 119.373 119.914 0.152 0.000 2.331 52 V HA -0.172 3.939 4.120 -0.015 0.000 0.242 52 V C 2.179 178.333 176.094 0.100 0.000 1.034 52 V CA 1.704 64.096 62.300 0.154 0.000 1.027 52 V CB -0.656 31.267 31.823 0.167 0.000 0.667 52 V HN 0.391 nan 8.190 nan 0.000 0.457 53 D N 0.225 120.672 120.400 0.078 0.000 2.117 53 D HA -0.143 4.488 4.640 -0.015 0.000 0.197 53 D C 1.727 178.007 176.300 -0.033 0.000 0.987 53 D CA 1.444 55.462 54.000 0.030 0.000 0.829 53 D CB -0.197 40.624 40.800 0.034 0.000 0.961 53 D HN 0.445 nan 8.370 nan 0.000 0.460 54 D N -1.030 119.344 120.400 -0.044 0.000 2.338 54 D HA 0.031 4.662 4.640 -0.015 0.000 0.208 54 D C 1.090 177.016 176.300 -0.624 0.000 0.997 54 D CA 0.302 54.113 54.000 -0.315 0.000 0.880 54 D CB 0.116 40.701 40.800 -0.359 0.000 0.980 54 D HN 0.235 nan 8.370 nan 0.000 0.509 55 F N -0.201 119.710 119.950 -0.066 0.000 2.688 55 F HA 0.298 4.816 4.527 -0.015 0.000 0.310 55 F C 1.546 177.345 175.800 -0.001 0.000 1.098 55 F CA -0.120 57.851 58.000 -0.049 0.000 1.228 55 F CB 0.983 39.953 39.000 -0.049 0.000 1.042 55 F HN -0.065 nan 8.300 nan 0.000 0.557 56 G N 1.155 110.014 108.800 0.098 0.000 2.160 56 G HA2 -0.190 3.761 3.960 -0.015 0.000 0.251 56 G HA3 -0.190 3.761 3.960 -0.015 0.000 0.251 56 G C 0.470 175.448 174.900 0.130 0.000 1.008 56 G CA 0.011 45.164 45.100 0.089 0.000 0.724 56 G HN 0.648 nan 8.290 nan 0.000 0.514 57 A N -0.459 122.473 122.820 0.186 0.000 2.406 57 A HA 0.579 4.890 4.320 -0.015 0.000 0.243 57 A C 0.560 178.268 177.584 0.207 0.000 1.082 57 A CA 0.376 52.551 52.037 0.229 0.000 0.786 57 A CB 0.418 19.607 19.000 0.315 0.000 1.029 57 A HN 0.694 nan 8.150 nan 0.000 0.495 58 N N 0.436 119.240 118.700 0.173 0.000 2.483 58 N HA 0.346 5.077 4.740 -0.015 0.000 0.267 58 N C 0.328 175.802 175.510 -0.060 0.000 0.998 58 N CA 0.239 53.331 53.050 0.069 0.000 0.918 58 N CB 1.555 40.059 38.487 0.028 0.000 1.215 58 N HN 0.636 nan 8.380 nan 0.000 0.500 59 G N 2.247 110.938 108.800 -0.181 0.000 3.233 59 G HA2 0.022 3.973 3.960 -0.015 0.000 0.227 59 G HA3 0.022 3.973 3.960 -0.015 0.000 0.227 59 G C 0.429 175.136 174.900 -0.321 0.000 1.175 59 G CA -0.212 44.525 45.100 -0.606 0.000 0.781 59 G HN 0.653 nan 8.290 nan 0.000 0.542 60 N N 0.204 118.807 118.700 -0.161 0.000 2.177 60 N HA 0.159 4.889 4.740 -0.015 0.000 0.218 60 N C -0.479 174.988 175.510 -0.071 0.000 1.182 60 N CA -0.218 52.773 53.050 -0.097 0.000 0.882 60 N CB 0.838 39.292 38.487 -0.055 0.000 1.052 60 N HN 0.416 nan 8.380 nan 0.000 0.519 61 D N -1.284 119.070 120.400 -0.077 0.000 2.727 61 D HA 0.165 4.796 4.640 -0.015 0.000 0.264 61 D C 0.554 176.821 176.300 -0.055 0.000 1.101 61 D CA -0.546 53.420 54.000 -0.057 0.000 1.122 61 D CB 0.213 40.982 40.800 -0.051 0.000 1.390 61 D HN -0.061 nan 8.370 nan 0.000 0.606 62 T N -3.073 111.422 114.554 -0.098 0.000 3.174 62 T HA 0.346 4.687 4.350 -0.015 0.000 0.269 62 T C 0.115 174.548 174.700 -0.446 0.000 1.017 62 T CA -0.423 61.545 62.100 -0.220 0.000 0.899 62 T CB -0.547 68.226 68.868 -0.158 0.000 1.077 62 T HN 0.215 nan 8.240 nan 0.000 0.552 63 S N 1.973 117.527 115.700 -0.243 0.000 2.646 63 S HA 0.431 4.891 4.470 -0.015 0.000 0.276 63 S C -0.249 174.281 174.600 -0.116 0.000 1.222 63 S CA -0.677 57.413 58.200 -0.184 0.000 1.014 63 S CB 1.102 64.256 63.200 -0.078 0.000 0.991 63 S HN 0.569 nan 8.310 nan 0.000 0.533 64 D N 0.538 120.906 120.400 -0.054 0.000 2.493 64 D HA 0.026 4.657 4.640 -0.015 0.000 0.240 64 D C -0.135 176.219 176.300 0.089 0.000 1.142 64 D CA 0.487 54.511 54.000 0.040 0.000 0.872 64 D CB 0.425 41.251 40.800 0.043 0.000 1.173 64 D HN 0.372 nan 8.370 nan 0.000 0.467 65 D N 2.103 122.589 120.400 0.144 0.000 2.479 65 D HA 0.031 4.661 4.640 -0.015 0.000 0.218 65 D C 1.158 177.704 176.300 0.411 0.000 1.177 65 D CA 0.027 54.175 54.000 0.247 0.000 0.830 65 D CB 0.529 41.474 40.800 0.243 0.000 1.014 65 D HN 0.258 nan 8.370 nan 0.000 0.503 66 S N 0.997 116.911 115.700 0.357 0.000 2.370 66 S HA -0.172 4.289 4.470 -0.015 0.000 0.226 66 S C 1.776 176.463 174.600 0.145 0.000 1.033 66 S CA 0.787 59.163 58.200 0.293 0.000 1.011 66 S CB -0.117 63.191 63.200 0.180 0.000 0.852 66 S HN 0.427 nan 8.310 nan 0.000 0.457 67 N N 1.631 120.402 118.700 0.118 0.000 2.120 67 N HA -0.136 4.595 4.740 -0.015 0.000 0.188 67 N C 1.873 177.430 175.510 0.079 0.000 1.024 67 N CA 1.346 54.442 53.050 0.077 0.000 0.852 67 N CB -0.272 38.257 38.487 0.071 0.000 1.003 67 N HN 0.388 nan 8.380 nan 0.000 0.424 68 A N 1.369 124.264 122.820 0.125 0.000 1.902 68 A HA -0.125 4.186 4.320 -0.015 0.000 0.217 68 A C 2.178 179.765 177.584 0.006 0.000 1.181 68 A CA 0.985 53.103 52.037 0.135 0.000 0.623 68 A CB -0.734 18.385 19.000 0.198 0.000 0.818 68 A HN 0.387 nan 8.150 nan 0.000 0.443 69 L N -0.600 120.630 121.223 0.012 0.000 2.056 69 L HA -0.122 4.209 4.340 -0.015 0.000 0.207 69 L C 2.425 179.179 176.870 -0.193 0.000 1.078 69 L CA 2.645 57.392 54.840 -0.155 0.000 0.749 69 L CB -0.791 41.083 42.059 -0.308 0.000 0.901 69 L HN 0.468 nan 8.230 nan 0.000 0.433 70 Q N -0.330 119.404 119.800 -0.110 0.000 2.119 70 Q HA -0.165 4.166 4.340 -0.015 0.000 0.201 70 Q C 2.354 178.282 176.000 -0.120 0.000 0.972 70 Q CA 1.682 57.425 55.803 -0.099 0.000 0.847 70 Q CB -0.095 28.615 28.738 -0.047 0.000 0.903 70 Q HN 0.448 nan 8.270 nan 0.000 0.433 71 R N -0.695 119.734 120.500 -0.118 0.000 2.092 71 R HA -0.001 4.330 4.340 -0.015 0.000 0.231 71 R C 2.225 178.307 176.300 -0.363 0.000 1.119 71 R CA 0.950 56.986 56.100 -0.106 0.000 0.970 71 R CB -0.393 29.946 30.300 0.065 0.000 0.864 71 R HN 0.323 nan 8.270 nan 0.000 0.440 72 A N 1.427 123.776 122.820 -0.786 0.000 1.877 72 A HA -0.166 4.145 4.320 -0.015 0.000 0.216 72 A C 2.137 179.461 177.584 -0.435 0.000 1.186 72 A CA 1.296 52.606 52.037 -1.212 0.000 0.620 72 A CB -0.511 17.874 19.000 -1.025 0.000 0.822 72 A HN 0.170 nan 8.150 nan 0.000 0.443 73 I N 0.085 120.489 120.570 -0.276 0.000 2.179 73 I HA -0.281 3.880 4.170 -0.015 0.000 0.242 73 I C 2.139 178.213 176.117 -0.072 0.000 1.088 73 I CA 1.375 62.596 61.300 -0.132 0.000 1.357 73 I CB -0.502 37.434 38.000 -0.108 0.000 1.051 73 I HN 0.307 nan 8.210 nan 0.000 0.409 74 N N 1.181 119.837 118.700 -0.074 0.000 2.120 74 N HA -0.133 4.597 4.740 -0.015 0.000 0.188 74 N C 1.887 177.411 175.510 0.023 0.000 1.024 74 N CA 1.639 54.675 53.050 -0.023 0.000 0.852 74 N CB -0.494 37.982 38.487 -0.018 0.000 1.003 74 N HN 0.365 nan 8.380 nan 0.000 0.424 75 A N 1.114 123.961 122.820 0.046 0.000 1.902 75 A HA -0.046 4.265 4.320 -0.015 0.000 0.217 75 A C 2.324 180.023 177.584 0.192 0.000 1.181 75 A CA 0.880 53.013 52.037 0.160 0.000 0.623 75 A CB -0.610 18.564 19.000 0.289 0.000 0.818 75 A HN 0.212 nan 8.150 nan 0.000 0.443 76 I N -1.064 119.601 120.570 0.158 0.000 2.202 76 I HA -0.180 3.981 4.170 -0.015 0.000 0.242 76 I C 2.711 178.857 176.117 0.048 0.000 1.091 76 I CA 1.483 62.840 61.300 0.095 0.000 1.368 76 I CB -0.271 37.752 38.000 0.039 0.000 1.058 76 I HN 0.344 nan 8.210 nan 0.000 0.410 77 S N 0.461 116.181 115.700 0.035 0.000 2.442 77 S HA -0.103 4.358 4.470 -0.015 0.000 0.236 77 S C 1.971 176.588 174.600 0.029 0.000 1.007 77 S CA 1.123 59.338 58.200 0.025 0.000 0.965 77 S CB -0.240 62.966 63.200 0.010 0.000 0.773 77 S HN 0.315 nan 8.310 nan 0.000 0.504 78 R N 0.448 120.972 120.500 0.041 0.000 2.307 78 R HA 0.131 4.461 4.340 -0.015 0.000 0.199 78 R C 0.089 176.413 176.300 0.040 0.000 1.000 78 R CA 0.506 56.630 56.100 0.040 0.000 1.023 78 R CB 0.192 30.522 30.300 0.050 0.000 0.908 78 R HN 0.126 nan 8.270 nan 0.000 0.473 79 K N 0.552 120.977 120.400 0.041 0.000 2.205 79 K HA 0.128 4.439 4.320 -0.015 0.000 0.279 79 K C -1.905 174.707 176.600 0.020 0.000 1.027 79 K CA -2.128 54.177 56.287 0.030 0.000 0.932 79 K CB 0.881 33.393 32.500 0.019 0.000 1.032 79 K HN -0.228 nan 8.250 nan 0.000 0.466 80 P HA -0.161 nan 4.420 nan 0.000 0.216 80 P C 0.240 177.548 177.300 0.012 0.000 1.157 80 P CA 1.462 64.569 63.100 0.012 0.000 0.880 80 P CB 0.297 32.001 31.700 0.007 0.000 0.791 81 N N -1.242 117.463 118.700 0.008 0.000 2.238 81 N HA 0.151 4.882 4.740 -0.015 0.000 0.222 81 N C 1.113 176.634 175.510 0.018 0.000 1.133 81 N CA 0.773 53.828 53.050 0.008 0.000 0.854 81 N CB 0.475 38.958 38.487 -0.006 0.000 1.041 81 N HN 0.112 nan 8.380 nan 0.000 0.510 82 G N 0.651 109.464 108.800 0.022 0.000 2.574 82 G HA2 -0.096 3.855 3.960 -0.015 0.000 0.282 82 G HA3 -0.096 3.855 3.960 -0.015 0.000 0.282 82 G C 0.126 175.025 174.900 -0.001 0.000 1.257 82 G CA -0.065 45.055 45.100 0.032 0.000 0.956 82 G HN 0.706 nan 8.290 nan 0.000 0.560 83 G N -3.794 105.029 108.800 0.038 0.000 2.317 83 G HA2 0.653 4.604 3.960 -0.015 0.000 0.293 83 G HA3 0.653 4.604 3.960 -0.015 0.000 0.293 83 G C -0.891 174.021 174.900 0.019 0.000 1.287 83 G CA 0.688 45.771 45.100 -0.028 0.000 0.850 83 G HN 1.464 nan 8.290 nan 0.000 0.515 84 T N 0.134 114.658 114.554 -0.050 0.000 2.855 84 T HA 0.637 4.978 4.350 -0.015 0.000 0.281 84 T C -1.032 173.639 174.700 -0.049 0.000 1.007 84 T CA -0.263 61.821 62.100 -0.028 0.000 1.009 84 T CB 1.645 70.490 68.868 -0.037 0.000 0.983 84 T HN 0.814 nan 8.240 nan 0.000 0.455 85 L N 3.751 124.937 121.223 -0.060 0.000 2.376 85 L HA 0.718 5.049 4.340 -0.015 0.000 0.275 85 L C -1.437 175.370 176.870 -0.104 0.000 0.987 85 L CA -0.880 53.929 54.840 -0.051 0.000 0.828 85 L CB 1.399 43.399 42.059 -0.098 0.000 1.249 85 L HN 0.541 nan 8.230 nan 0.000 0.409 86 L N 6.166 127.357 121.223 -0.054 0.000 2.289 86 L HA 0.576 4.907 4.340 -0.015 0.000 0.285 86 L C -0.807 175.994 176.870 -0.114 0.000 1.049 86 L CA 0.097 54.886 54.840 -0.086 0.000 0.804 86 L CB 1.042 43.083 42.059 -0.029 0.000 1.195 86 L HN 0.571 nan 8.230 nan 0.000 0.428 87 I N 8.135 128.589 120.570 -0.194 0.000 2.330 87 I HA 0.337 4.498 4.170 -0.015 0.000 0.286 87 I C -2.037 174.006 176.117 -0.124 0.000 1.025 87 I CA -1.779 59.372 61.300 -0.250 0.000 1.197 87 I CB 1.223 38.982 38.000 -0.402 0.000 1.358 87 I HN 0.525 nan 8.210 nan 0.000 0.467 88 P HA 0.083 nan 4.420 nan 0.000 0.276 88 P C -0.702 176.712 177.300 0.189 0.000 1.252 88 P CA -0.547 62.606 63.100 0.088 0.000 0.802 88 P CB 0.602 32.362 31.700 0.100 0.000 1.035 89 N N -0.083 118.697 118.700 0.134 0.000 2.292 89 N HA 0.259 4.990 4.740 -0.015 0.000 0.258 89 N C 0.905 176.492 175.510 0.128 0.000 1.261 89 N CA 1.420 54.550 53.050 0.133 0.000 0.845 89 N CB -0.235 38.303 38.487 0.084 0.000 1.064 89 N HN 0.782 nan 8.380 nan 0.000 0.471 90 G N 0.283 109.131 108.800 0.080 0.000 2.359 90 G HA2 0.122 4.073 3.960 -0.015 0.000 0.293 90 G HA3 0.122 4.073 3.960 -0.015 0.000 0.293 90 G C -1.538 173.211 174.900 -0.252 0.000 1.300 90 G CA -0.769 44.249 45.100 -0.136 0.000 0.888 90 G HN 0.393 nan 8.290 nan 0.000 0.541 91 T N 0.877 115.155 114.554 -0.459 0.000 2.779 91 T HA 0.692 5.033 4.350 -0.015 0.000 0.280 91 T C -1.251 173.077 174.700 -0.621 0.000 0.987 91 T CA 0.014 61.905 62.100 -0.348 0.000 0.966 91 T CB 0.806 69.578 68.868 -0.159 0.000 0.933 91 T HN 0.413 nan 8.240 nan 0.000 0.442 92 Y N 0.892 121.076 120.300 -0.195 0.000 2.524 92 Y HA 0.553 5.093 4.550 -0.017 0.000 0.344 92 Y C 0.094 175.636 175.900 -0.596 0.000 1.012 92 Y CA -1.198 56.681 58.100 -0.368 0.000 1.068 92 Y CB 1.501 39.603 38.460 -0.595 0.000 1.249 92 Y HN 0.629 nan 8.280 nan 0.000 0.468 93 H N 1.526 120.344 119.070 -0.420 0.000 2.539 93 H HA 0.582 5.130 4.556 -0.013 0.000 0.332 93 H C -1.478 173.625 175.328 -0.374 0.000 1.031 93 H CA -0.739 55.127 56.048 -0.302 0.000 1.206 93 H CB 0.737 30.430 29.762 -0.115 0.000 1.446 93 H HN 0.370 nan 8.280 nan 0.000 0.496 94 F N 2.173 122.178 119.950 0.091 0.000 2.613 94 F HA 0.632 5.150 4.527 -0.016 0.000 0.314 94 F C -1.022 174.710 175.800 -0.114 0.000 1.075 94 F CA -1.076 56.928 58.000 0.006 0.000 0.945 94 F CB 1.672 40.669 39.000 -0.004 0.000 1.310 94 F HN 0.302 nan 8.300 nan 0.000 0.467 95 L N 0.317 121.587 121.223 0.079 0.000 2.643 95 L HA 0.594 4.925 4.340 -0.015 0.000 0.256 95 L C 0.086 176.892 176.870 -0.107 0.000 0.931 95 L CA 0.150 54.930 54.840 -0.100 0.000 0.895 95 L CB 2.205 44.173 42.059 -0.152 0.000 1.430 95 L HN 0.845 nan 8.230 nan 0.000 0.419 96 G N 3.745 112.456 108.800 -0.149 0.000 2.225 96 G HA2 -0.222 3.729 3.960 -0.015 0.000 0.267 96 G HA3 -0.222 3.729 3.960 -0.015 0.000 0.267 96 G C 0.256 175.115 174.900 -0.069 0.000 1.024 96 G CA 0.338 45.373 45.100 -0.109 0.000 0.784 96 G HN 0.443 nan 8.290 nan 0.000 0.507 97 I N 0.310 120.850 120.570 -0.050 0.000 2.556 97 I HA 0.153 4.313 4.170 -0.015 0.000 0.284 97 I C 0.482 176.593 176.117 -0.010 0.000 1.114 97 I CA 0.079 61.375 61.300 -0.006 0.000 1.418 97 I CB 0.841 38.887 38.000 0.076 0.000 1.394 97 I HN 0.143 nan 8.210 nan 0.000 0.552 98 Q N 6.208 125.983 119.800 -0.041 0.000 2.368 98 Q HA 0.405 4.736 4.340 -0.015 0.000 0.256 98 Q C -0.143 175.801 176.000 -0.094 0.000 0.980 98 Q CA -0.644 55.120 55.803 -0.066 0.000 0.887 98 Q CB 1.840 30.539 28.738 -0.064 0.000 1.221 98 Q HN 0.445 nan 8.270 nan 0.000 0.458 99 M N 1.743 121.251 119.600 -0.154 0.000 2.228 99 M HA 0.330 4.801 4.480 -0.015 0.000 0.326 99 M C 0.326 176.497 176.300 -0.216 0.000 1.122 99 M CA 0.192 55.347 55.300 -0.242 0.000 1.161 99 M CB 0.268 32.501 32.600 -0.612 0.000 1.437 99 M HN 0.215 nan 8.290 nan 0.000 0.465 100 K N 0.349 120.660 120.400 -0.148 0.000 2.480 100 K HA 0.463 4.774 4.320 -0.015 0.000 0.258 100 K C -0.753 175.834 176.600 -0.022 0.000 0.990 100 K CA -0.714 55.523 56.287 -0.083 0.000 0.857 100 K CB 1.389 33.861 32.500 -0.045 0.000 1.384 100 K HN 0.560 nan 8.250 nan 0.000 0.446 101 S N 2.071 117.766 115.700 -0.010 0.000 2.558 101 S HA 0.015 4.476 4.470 -0.015 0.000 0.288 101 S C 0.420 175.049 174.600 0.048 0.000 1.318 101 S CA -0.029 58.190 58.200 0.032 0.000 1.056 101 S CB -0.133 63.079 63.200 0.020 0.000 0.853 101 S HN 0.619 nan 8.310 nan 0.000 0.505 102 N N -0.699 118.042 118.700 0.068 0.000 2.747 102 N HA -0.147 4.584 4.740 -0.015 0.000 0.249 102 N C -1.000 174.519 175.510 0.015 0.000 1.107 102 N CA 0.482 53.583 53.050 0.085 0.000 0.707 102 N CB -1.455 37.089 38.487 0.095 0.000 1.054 102 N HN 0.320 nan 8.380 nan 0.000 0.555 103 V N 1.488 121.336 119.914 -0.111 0.000 2.417 103 V HA 0.301 4.412 4.120 -0.015 0.000 0.291 103 V C 0.168 175.965 176.094 -0.494 0.000 1.024 103 V CA -0.536 61.694 62.300 -0.117 0.000 0.861 103 V CB 1.880 33.732 31.823 0.049 0.000 0.985 103 V HN 0.171 nan 8.190 nan 0.000 0.436 104 H N 5.500 124.513 119.070 -0.094 0.000 2.860 104 H HA 0.485 5.032 4.556 -0.015 0.000 0.312 104 H C -0.633 174.556 175.328 -0.231 0.000 0.995 104 H CA -0.327 55.603 56.048 -0.196 0.000 1.311 104 H CB 1.722 31.414 29.762 -0.116 0.000 1.478 104 H HN 0.473 nan 8.280 nan 0.000 0.508 105 I N 3.929 124.316 120.570 -0.305 0.000 2.353 105 I HA 0.245 4.406 4.170 -0.015 0.000 0.293 105 I C 0.246 176.114 176.117 -0.414 0.000 0.992 105 I CA -0.555 60.494 61.300 -0.420 0.000 1.268 105 I CB 0.710 38.279 38.000 -0.718 0.000 1.387 105 I HN 0.219 nan 8.210 nan 0.000 0.478 106 R N 5.362 125.668 120.500 -0.324 0.000 2.599 106 R HA 0.684 5.015 4.340 -0.015 0.000 0.295 106 R C -1.239 174.896 176.300 -0.274 0.000 0.963 106 R CA -0.920 55.044 56.100 -0.226 0.000 0.883 106 R CB 2.265 32.499 30.300 -0.111 0.000 1.171 106 R HN 0.308 nan 8.270 nan 0.000 0.450 107 V N 2.416 122.194 119.914 -0.227 0.000 2.487 107 V HA 0.284 4.395 4.120 -0.015 0.000 0.298 107 V C 0.372 176.421 176.094 -0.075 0.000 1.028 107 V CA -0.942 61.185 62.300 -0.288 0.000 0.860 107 V CB 2.056 33.450 31.823 -0.714 0.000 0.991 107 V HN 0.609 nan 8.190 nan 0.000 0.427 108 E N 1.630 121.804 120.200 -0.042 0.000 2.404 108 E HA 0.057 4.397 4.350 -0.015 0.000 0.261 108 E C 0.961 177.635 176.600 0.123 0.000 1.074 108 E CA 0.074 56.503 56.400 0.049 0.000 0.917 108 E CB 0.805 30.535 29.700 0.049 0.000 0.965 108 E HN 0.679 nan 8.360 nan 0.000 0.433 109 S N 1.204 116.986 115.700 0.137 0.000 2.469 109 S HA -0.131 4.330 4.470 -0.015 0.000 0.238 109 S C 0.617 175.319 174.600 0.171 0.000 0.998 109 S CA 1.111 59.413 58.200 0.170 0.000 0.957 109 S CB 0.061 63.334 63.200 0.122 0.000 0.764 109 S HN 0.371 nan 8.310 nan 0.000 0.514 110 D N 0.821 121.306 120.400 0.142 0.000 2.462 110 D HA 0.236 4.867 4.640 -0.015 0.000 0.221 110 D C -0.335 176.051 176.300 0.144 0.000 1.173 110 D CA -0.022 54.055 54.000 0.128 0.000 0.831 110 D CB 0.771 41.623 40.800 0.088 0.000 1.001 110 D HN 0.162 nan 8.370 nan 0.000 0.499 111 V N 1.442 121.468 119.914 0.187 0.000 2.775 111 V HA 0.210 4.321 4.120 -0.015 0.000 0.299 111 V C 0.569 176.807 176.094 0.239 0.000 1.062 111 V CA -0.052 62.365 62.300 0.194 0.000 1.063 111 V CB 1.641 33.532 31.823 0.114 0.000 0.994 111 V HN 0.008 nan 8.190 nan 0.000 0.483 112 I N 5.437 126.119 120.570 0.187 0.000 2.466 112 I HA 0.489 4.650 4.170 -0.015 0.000 0.289 112 I C -0.667 175.535 176.117 0.142 0.000 1.026 112 I CA -0.300 61.097 61.300 0.162 0.000 1.078 112 I CB 1.881 39.923 38.000 0.070 0.000 1.249 112 I HN 0.396 nan 8.210 nan 0.000 0.429 113 I N 6.532 127.212 120.570 0.183 0.000 2.406 113 I HA 0.407 4.567 4.170 -0.015 0.000 0.290 113 I C -0.434 175.709 176.117 0.042 0.000 0.999 113 I CA -0.577 60.803 61.300 0.135 0.000 1.124 113 I CB 1.674 39.871 38.000 0.329 0.000 1.289 113 I HN 0.476 nan 8.210 nan 0.000 0.441 114 K N 7.040 127.354 120.400 -0.144 0.000 2.385 114 K HA 0.551 4.862 4.320 -0.015 0.000 0.248 114 K C -2.684 173.864 176.600 -0.086 0.000 0.955 114 K CA -1.733 54.480 56.287 -0.124 0.000 0.816 114 K CB 2.339 34.625 32.500 -0.357 0.000 1.250 114 K HN 0.253 nan 8.250 nan 0.000 0.434 115 P HA 0.055 nan 4.420 nan 0.000 0.280 115 P C -0.727 176.645 177.300 0.121 0.000 1.244 115 P CA -0.251 62.872 63.100 0.037 0.000 0.784 115 P CB 0.751 32.427 31.700 -0.040 0.000 0.913 116 T N 3.785 118.401 114.554 0.104 0.000 2.884 116 T HA 0.049 4.390 4.350 -0.015 0.000 0.298 116 T C 0.029 174.793 174.700 0.107 0.000 0.998 116 T CA -0.228 61.959 62.100 0.146 0.000 1.124 116 T CB 0.271 69.184 68.868 0.075 0.000 0.931 116 T HN 0.429 nan 8.240 nan 0.000 0.531 117 W N 4.737 126.030 121.300 -0.012 0.000 2.251 117 W HA 0.146 4.795 4.660 -0.017 0.000 0.327 117 W C -0.283 176.195 176.519 -0.069 0.000 1.361 117 W CA -0.218 57.107 57.345 -0.034 0.000 1.234 117 W CB 0.276 29.725 29.460 -0.018 0.000 1.212 117 W HN 0.486 nan 8.180 nan 0.000 0.557 118 N N 4.185 122.221 118.700 -1.107 0.000 2.533 118 N HA 0.203 4.934 4.740 -0.015 0.000 0.289 118 N C -0.061 174.640 175.510 -1.348 0.000 1.103 118 N CA -0.295 52.133 53.050 -1.037 0.000 0.877 118 N CB 1.477 39.474 38.487 -0.816 0.000 1.419 118 N HN 0.584 nan 8.380 nan 0.000 0.517 119 G N 1.470 109.575 108.800 -1.157 0.000 3.518 119 G HA2 -0.028 3.923 3.960 -0.015 0.000 0.273 119 G HA3 -0.028 3.923 3.960 -0.015 0.000 0.273 119 G C 0.522 175.304 174.900 -0.197 0.000 1.199 119 G CA -0.209 44.508 45.100 -0.639 0.000 0.899 119 G HN 0.677 nan 8.290 nan 0.000 0.533 120 D N -0.709 119.597 120.400 -0.157 0.000 2.324 120 D HA 0.134 4.765 4.640 -0.015 0.000 0.235 120 D C 1.785 178.058 176.300 -0.045 0.000 1.095 120 D CA 0.100 54.066 54.000 -0.057 0.000 0.871 120 D CB -0.459 40.323 40.800 -0.030 0.000 0.906 120 D HN 0.278 nan 8.370 nan 0.000 0.522 121 G N 0.090 108.848 108.800 -0.070 0.000 2.205 121 G HA2 -0.388 3.563 3.960 -0.015 0.000 0.269 121 G HA3 -0.388 3.563 3.960 -0.015 0.000 0.269 121 G C 0.384 175.182 174.900 -0.169 0.000 0.977 121 G CA 0.821 45.868 45.100 -0.088 0.000 0.652 121 G HN 0.522 nan 8.290 nan 0.000 0.539 122 K N -0.012 120.235 120.400 -0.256 0.000 2.127 122 K HA 0.343 4.654 4.320 -0.015 0.000 0.240 122 K C 0.201 176.415 176.600 -0.643 0.000 1.024 122 K CA -0.813 55.285 56.287 -0.315 0.000 0.918 122 K CB 0.250 32.658 32.500 -0.153 0.000 1.108 122 K HN 0.093 nan 8.250 nan 0.000 0.485 123 N N 1.876 120.354 118.700 -0.369 0.000 2.470 123 N HA 0.099 4.830 4.740 -0.015 0.000 0.268 123 N C -0.777 174.512 175.510 -0.368 0.000 1.136 123 N CA 0.156 53.005 53.050 -0.335 0.000 0.961 123 N CB 0.414 38.765 38.487 -0.226 0.000 1.067 123 N HN 0.428 nan 8.380 nan 0.000 0.468 124 H N 0.873 119.836 119.070 -0.178 0.000 2.670 124 H HA 0.631 5.177 4.556 -0.017 0.000 0.361 124 H C -0.266 174.930 175.328 -0.220 0.000 1.169 124 H CA -0.943 54.988 56.048 -0.195 0.000 1.198 124 H CB 1.603 31.253 29.762 -0.187 0.000 1.700 124 H HN 0.283 nan 8.280 nan 0.000 0.542 125 R N 0.843 121.301 120.500 -0.069 0.000 2.725 125 R HA 0.251 4.582 4.340 -0.015 0.000 0.277 125 R C 0.248 176.404 176.300 -0.240 0.000 0.987 125 R CA -0.723 55.289 56.100 -0.147 0.000 0.901 125 R CB 1.411 31.631 30.300 -0.134 0.000 1.207 125 R HN 0.457 nan 8.270 nan 0.000 0.463 126 L N 0.649 121.632 121.223 -0.400 0.000 2.044 126 L HA 0.175 4.506 4.340 -0.015 0.000 0.205 126 L C -0.099 176.216 176.870 -0.926 0.000 1.075 126 L CA 1.473 55.852 54.840 -0.768 0.000 0.747 126 L CB -0.032 41.291 42.059 -1.227 0.000 0.903 126 L HN 0.409 nan 8.230 nan 0.000 0.435 127 F N -0.991 118.769 119.950 -0.317 0.000 2.556 127 F HA 0.450 4.967 4.527 -0.017 0.000 0.314 127 F C -0.236 175.454 175.800 -0.184 0.000 1.106 127 F CA -1.139 56.663 58.000 -0.330 0.000 0.911 127 F CB 1.368 39.986 39.000 -0.637 0.000 1.190 127 F HN -0.176 nan 8.300 nan 0.000 0.448 128 E N 1.896 122.125 120.200 0.048 0.000 2.210 128 E HA 0.660 5.001 4.350 -0.015 0.000 0.266 128 E C -1.457 175.107 176.600 -0.060 0.000 0.883 128 E CA -0.959 55.442 56.400 0.001 0.000 0.761 128 E CB 3.089 32.765 29.700 -0.041 0.000 1.156 128 E HN 0.354 nan 8.360 nan 0.000 0.412 129 V N 1.770 121.629 119.914 -0.092 0.000 2.357 129 V HA 0.455 4.566 4.120 -0.015 0.000 0.281 129 V C 0.800 176.775 176.094 -0.197 0.000 1.015 129 V CA -0.176 61.978 62.300 -0.244 0.000 0.827 129 V CB 0.855 32.459 31.823 -0.367 0.000 1.018 129 V HN 1.041 nan 8.190 nan 0.000 0.432 130 G N 3.416 112.113 108.800 -0.172 0.000 2.136 130 G HA2 -0.226 3.725 3.960 -0.015 0.000 0.242 130 G HA3 -0.226 3.725 3.960 -0.015 0.000 0.242 130 G C 0.480 175.331 174.900 -0.081 0.000 0.989 130 G CA 0.366 45.391 45.100 -0.125 0.000 0.682 130 G HN 0.639 nan 8.290 nan 0.000 0.522 131 V N 0.126 119.996 119.914 -0.073 0.000 2.407 131 V HA 0.001 4.112 4.120 -0.015 0.000 0.245 131 V C 1.927 177.991 176.094 -0.049 0.000 1.041 131 V CA 2.035 64.305 62.300 -0.050 0.000 1.040 131 V CB -0.166 31.627 31.823 -0.050 0.000 0.671 131 V HN 0.504 nan 8.190 nan 0.000 0.455 132 N N 0.883 119.548 118.700 -0.058 0.000 2.204 132 N HA 0.134 4.865 4.740 -0.015 0.000 0.219 132 N C -0.230 175.245 175.510 -0.059 0.000 1.151 132 N CA 0.149 53.167 53.050 -0.052 0.000 0.867 132 N CB 0.557 39.015 38.487 -0.048 0.000 1.043 132 N HN 0.735 nan 8.380 nan 0.000 0.516 133 N N -0.481 118.175 118.700 -0.073 0.000 3.387 133 N HA 0.251 4.982 4.740 -0.015 0.000 0.294 133 N C -1.535 173.915 175.510 -0.099 0.000 1.519 133 N CA -0.559 52.442 53.050 -0.081 0.000 0.875 133 N CB 0.706 39.150 38.487 -0.072 0.000 1.657 133 N HN -0.202 nan 8.380 nan 0.000 0.527 134 I N 0.449 120.960 120.570 -0.099 0.000 2.354 134 I HA 0.518 4.679 4.170 -0.015 0.000 0.292 134 I C -0.648 175.419 176.117 -0.083 0.000 0.989 134 I CA -1.118 60.119 61.300 -0.104 0.000 1.188 134 I CB 1.679 39.613 38.000 -0.110 0.000 1.342 134 I HN 0.233 nan 8.210 nan 0.000 0.457 135 V N 6.807 126.671 119.914 -0.083 0.000 2.540 135 V HA 0.595 4.706 4.120 -0.015 0.000 0.302 135 V C -0.223 175.867 176.094 -0.007 0.000 1.035 135 V CA -0.741 61.519 62.300 -0.067 0.000 0.873 135 V CB 1.921 33.657 31.823 -0.145 0.000 0.992 135 V HN 0.624 nan 8.190 nan 0.000 0.428 136 R N 3.576 124.097 120.500 0.036 0.000 2.628 136 R HA 0.484 4.815 4.340 -0.015 0.000 0.288 136 R C -0.879 175.504 176.300 0.139 0.000 0.980 136 R CA -0.826 55.325 56.100 0.086 0.000 0.891 136 R CB 1.764 32.095 30.300 0.052 0.000 1.188 136 R HN 0.885 nan 8.270 nan 0.000 0.450 137 N N 1.436 120.260 118.700 0.207 0.000 2.522 137 N HA -0.245 4.485 4.740 -0.015 0.000 0.281 137 N C -1.038 174.623 175.510 0.251 0.000 1.267 137 N CA 0.804 54.012 53.050 0.264 0.000 0.675 137 N CB -1.004 37.606 38.487 0.205 0.000 0.890 137 N HN 0.551 nan 8.380 nan 0.000 0.542 138 F N 0.611 120.644 119.950 0.138 0.000 2.601 138 F HA 0.723 5.240 4.527 -0.017 0.000 0.309 138 F C -0.702 175.129 175.800 0.052 0.000 1.089 138 F CA -0.377 57.575 58.000 -0.079 0.000 0.940 138 F CB 1.816 40.795 39.000 -0.034 0.000 1.273 138 F HN 0.278 nan 8.300 nan 0.000 0.450 139 S N 4.160 119.120 115.700 -1.234 0.000 2.556 139 S HA 0.769 5.230 4.470 -0.015 0.000 0.271 139 S C -1.904 172.218 174.600 -0.797 0.000 1.135 139 S CA -0.638 57.107 58.200 -0.759 0.000 0.858 139 S CB 1.975 65.089 63.200 -0.143 0.000 1.114 139 S HN 0.810 nan 8.310 nan 0.000 0.468 140 F N 1.691 121.344 119.950 -0.496 0.000 2.745 140 F HA 0.591 5.108 4.527 -0.016 0.000 0.343 140 F C -0.720 175.077 175.800 -0.005 0.000 1.196 140 F CA -0.066 57.805 58.000 -0.214 0.000 1.021 140 F CB 1.722 40.712 39.000 -0.016 0.000 1.297 140 F HN 0.919 nan 8.300 nan 0.000 0.486 141 Q N 3.910 123.816 119.800 0.176 0.000 2.331 141 Q HA 0.657 4.988 4.340 -0.015 0.000 0.272 141 Q C -0.774 175.401 176.000 0.290 0.000 1.062 141 Q CA -0.969 54.994 55.803 0.266 0.000 0.806 141 Q CB 2.244 31.048 28.738 0.109 0.000 1.312 141 Q HN 0.873 nan 8.270 nan 0.000 0.431 142 G N 3.077 112.171 108.800 0.491 0.000 2.395 142 G HA2 0.480 4.431 3.960 -0.015 0.000 0.283 142 G HA3 0.480 4.431 3.960 -0.015 0.000 0.283 142 G C -0.539 174.524 174.900 0.270 0.000 1.178 142 G CA -0.510 44.905 45.100 0.525 0.000 0.837 142 G HN 0.572 nan 8.290 nan 0.000 0.518 143 L N 1.403 122.751 121.223 0.207 0.000 2.421 143 L HA 0.575 4.906 4.340 -0.015 0.000 0.263 143 L C 1.549 178.497 176.870 0.130 0.000 1.122 143 L CA 0.509 55.425 54.840 0.128 0.000 0.804 143 L CB 0.915 43.024 42.059 0.083 0.000 1.150 143 L HN 0.978 nan 8.230 nan 0.000 0.457 144 G N 2.112 110.966 108.800 0.090 0.000 2.611 144 G HA2 -0.420 3.531 3.960 -0.015 0.000 0.301 144 G HA3 -0.420 3.531 3.960 -0.015 0.000 0.301 144 G C 0.462 175.409 174.900 0.080 0.000 1.233 144 G CA 0.654 45.801 45.100 0.078 0.000 0.993 144 G HN 0.986 nan 8.290 nan 0.000 0.553 145 N N 2.480 121.227 118.700 0.078 0.000 2.434 145 N HA 0.468 5.199 4.740 -0.015 0.000 0.196 145 N C 1.071 176.626 175.510 0.076 0.000 1.183 145 N CA 1.646 54.735 53.050 0.065 0.000 0.849 145 N CB -0.100 38.417 38.487 0.051 0.000 0.992 145 N HN 2.416 nan 8.380 nan 0.000 0.460 146 G N -0.572 108.304 108.800 0.126 0.000 2.730 146 G HA2 -0.012 3.939 3.960 -0.015 0.000 0.686 146 G HA3 -0.012 3.939 3.960 -0.015 0.000 0.686 146 G C -0.543 174.487 174.900 0.215 0.000 1.343 146 G CA -0.433 44.757 45.100 0.150 0.000 0.826 146 G HN 0.503 nan 8.290 nan 0.000 0.582 147 F N -1.223 118.851 119.950 0.206 0.000 2.629 147 F HA 0.941 5.461 4.527 -0.011 0.000 0.386 147 F C -0.129 175.785 175.800 0.190 0.000 1.135 147 F CA -1.847 56.258 58.000 0.175 0.000 1.116 147 F CB 1.139 40.242 39.000 0.170 0.000 1.426 147 F HN 0.741 nan 8.300 nan 0.000 0.501 148 L N 1.172 122.602 121.223 0.346 0.000 2.365 148 L HA 0.739 5.070 4.340 -0.015 0.000 0.273 148 L C -1.435 175.584 176.870 0.249 0.000 1.000 148 L CA -0.729 54.221 54.840 0.184 0.000 0.819 148 L CB 1.953 44.090 42.059 0.130 0.000 1.284 148 L HN 0.558 nan 8.230 nan 0.000 0.418 149 V N 3.912 123.890 119.914 0.106 0.000 2.357 149 V HA 0.431 4.542 4.120 -0.015 0.000 0.284 149 V C -0.961 175.081 176.094 -0.086 0.000 1.018 149 V CA -0.498 61.830 62.300 0.046 0.000 0.841 149 V CB 1.404 33.200 31.823 -0.044 0.000 0.991 149 V HN 0.733 nan 8.190 nan 0.000 0.437 150 D N 3.739 124.139 120.400 -0.000 0.000 2.425 150 D HA 0.425 5.056 4.640 -0.015 0.000 0.240 150 D C -0.074 176.363 176.300 0.228 0.000 1.080 150 D CA -0.431 53.589 54.000 0.035 0.000 0.836 150 D CB 1.307 42.141 40.800 0.058 0.000 1.125 150 D HN 0.260 nan 8.370 nan 0.000 0.525 151 F N 2.178 122.153 119.950 0.041 0.000 2.678 151 F HA 0.230 4.749 4.527 -0.014 0.000 0.305 151 F C 1.927 177.754 175.800 0.046 0.000 1.090 151 F CA -0.174 57.853 58.000 0.046 0.000 1.272 151 F CB 0.012 39.043 39.000 0.052 0.000 1.060 151 F HN 0.339 nan 8.300 nan 0.000 0.576 152 K N 0.072 120.596 120.400 0.207 0.000 2.280 152 K HA -0.134 4.177 4.320 -0.015 0.000 0.202 152 K C 0.575 177.236 176.600 0.103 0.000 1.047 152 K CA 1.317 57.682 56.287 0.130 0.000 0.942 152 K CB -0.007 32.544 32.500 0.085 0.000 0.739 152 K HN 0.147 nan 8.250 nan 0.000 0.457 153 D N 0.235 120.699 120.400 0.105 0.000 2.369 153 D HA 0.004 4.635 4.640 -0.015 0.000 0.211 153 D C 0.174 176.514 176.300 0.066 0.000 1.077 153 D CA 0.250 54.294 54.000 0.073 0.000 0.842 153 D CB 0.522 41.365 40.800 0.072 0.000 0.947 153 D HN -0.066 nan 8.370 nan 0.000 0.509 154 S N 0.257 116.011 115.700 0.090 0.000 2.562 154 S HA 0.210 4.671 4.470 -0.015 0.000 0.275 154 S C 1.188 175.819 174.600 0.052 0.000 1.281 154 S CA -0.543 57.703 58.200 0.077 0.000 1.045 154 S CB 1.103 64.338 63.200 0.058 0.000 0.962 154 S HN 0.030 nan 8.310 nan 0.000 0.503 155 R N 1.692 122.214 120.500 0.037 0.000 2.300 155 R HA 0.170 4.501 4.340 -0.015 0.000 0.199 155 R C -0.374 176.059 176.300 0.221 0.000 0.920 155 R CA -0.175 55.928 56.100 0.005 0.000 1.046 155 R CB -0.021 30.087 30.300 -0.319 0.000 0.984 155 R HN 0.502 nan 8.270 nan 0.000 0.493 156 D N 1.532 122.127 120.400 0.324 0.000 2.295 156 D HA 0.070 4.701 4.640 -0.015 0.000 0.248 156 D C 0.524 176.870 176.300 0.077 0.000 1.154 156 D CA 0.039 54.203 54.000 0.275 0.000 0.857 156 D CB 1.144 42.079 40.800 0.225 0.000 1.117 156 D HN -0.202 nan 8.370 nan 0.000 0.468 157 K N 2.427 122.869 120.400 0.071 0.000 2.356 157 K HA 0.080 4.391 4.320 -0.015 0.000 0.195 157 K C -0.014 176.588 176.600 0.003 0.000 1.037 157 K CA 0.193 56.499 56.287 0.032 0.000 1.014 157 K CB 0.315 32.846 32.500 0.052 0.000 0.815 157 K HN 0.384 nan 8.250 nan 0.000 0.507 158 N N 1.726 120.434 118.700 0.013 0.000 3.229 158 N HA 0.181 4.912 4.740 -0.015 0.000 0.275 158 N C -0.658 174.892 175.510 0.067 0.000 1.225 158 N CA 0.114 53.226 53.050 0.103 0.000 1.119 158 N CB 0.516 39.044 38.487 0.068 0.000 1.392 158 N HN 0.033 nan 8.380 nan 0.000 0.520 159 L N 0.616 121.864 121.223 0.042 0.000 2.386 159 L HA 0.788 5.119 4.340 -0.015 0.000 0.271 159 L C -0.258 176.644 176.870 0.054 0.000 0.993 159 L CA -0.876 53.910 54.840 -0.090 0.000 0.819 159 L CB 2.001 43.766 42.059 -0.490 0.000 1.294 159 L HN 0.172 nan 8.230 nan 0.000 0.414 160 A N 2.250 125.085 122.820 0.026 0.000 2.454 160 A HA 0.701 5.012 4.320 -0.015 0.000 0.302 160 A C 0.323 177.989 177.584 0.135 0.000 1.079 160 A CA -0.493 51.616 52.037 0.120 0.000 0.731 160 A CB 1.788 20.787 19.000 -0.002 0.000 1.299 160 A HN 0.436 nan 8.150 nan 0.000 0.413 161 V N 0.085 120.129 119.914 0.216 0.000 2.331 161 V HA 0.105 4.216 4.120 -0.015 0.000 0.242 161 V C 0.168 176.213 176.094 -0.082 0.000 1.034 161 V CA 1.411 63.767 62.300 0.094 0.000 1.027 161 V CB -0.638 31.329 31.823 0.241 0.000 0.667 161 V HN 0.649 nan 8.190 nan 0.000 0.457 162 F N -0.221 119.820 119.950 0.151 0.000 2.540 162 F HA 0.588 5.104 4.527 -0.018 0.000 0.317 162 F C -0.058 175.786 175.800 0.073 0.000 1.104 162 F CA -0.727 57.353 58.000 0.134 0.000 0.913 162 F CB 1.823 40.909 39.000 0.144 0.000 1.170 162 F HN -0.192 nan 8.300 nan 0.000 0.450 163 K N 5.106 125.640 120.400 0.223 0.000 2.450 163 K HA 0.639 4.950 4.320 -0.015 0.000 0.257 163 K C -1.728 174.926 176.600 0.090 0.000 0.953 163 K CA -0.414 55.942 56.287 0.115 0.000 0.844 163 K CB 0.993 33.498 32.500 0.009 0.000 1.103 163 K HN 0.672 nan 8.250 nan 0.000 0.429 164 L N 3.008 124.279 121.223 0.079 0.000 2.331 164 L HA 0.640 4.971 4.340 -0.015 0.000 0.275 164 L C 0.668 177.552 176.870 0.022 0.000 1.022 164 L CA -0.687 54.152 54.840 -0.002 0.000 0.812 164 L CB 1.777 43.802 42.059 -0.057 0.000 1.257 164 L HN 0.916 nan 8.230 nan 0.000 0.435 165 G N -0.108 108.682 108.800 -0.016 0.000 3.190 165 G HA2 0.040 3.991 3.960 -0.015 0.000 0.191 165 G HA3 0.040 3.991 3.960 -0.015 0.000 0.191 165 G C -0.915 174.005 174.900 0.034 0.000 1.523 165 G CA -0.047 45.074 45.100 0.034 0.000 0.842 165 G HN 0.491 nan 8.290 nan 0.000 0.782 166 D N 1.175 121.570 120.400 -0.009 0.000 2.517 166 D HA 0.383 5.014 4.640 -0.015 0.000 0.220 166 D C -0.770 175.488 176.300 -0.070 0.000 1.158 166 D CA 0.047 54.024 54.000 -0.039 0.000 0.992 166 D CB 0.358 41.100 40.800 -0.095 0.000 1.058 166 D HN 0.138 nan 8.370 nan 0.000 0.516 167 V N 4.113 123.994 119.914 -0.055 0.000 2.760 167 V HA 0.605 4.715 4.120 -0.015 0.000 0.309 167 V C -1.233 174.914 176.094 0.088 0.000 1.077 167 V CA -0.741 61.525 62.300 -0.056 0.000 0.910 167 V CB 1.872 33.557 31.823 -0.230 0.000 1.008 167 V HN 0.342 nan 8.190 nan 0.000 0.424 168 R N 4.372 124.968 120.500 0.160 0.000 2.744 168 R HA 0.538 4.869 4.340 -0.015 0.000 0.279 168 R C -0.615 175.870 176.300 0.309 0.000 0.977 168 R CA -0.856 55.392 56.100 0.248 0.000 0.906 168 R CB 1.422 31.798 30.300 0.126 0.000 1.197 168 R HN 0.873 nan 8.270 nan 0.000 0.463 169 N N 1.321 120.221 118.700 0.333 0.000 2.643 169 N HA -0.211 4.520 4.740 -0.015 0.000 0.267 169 N C -1.792 174.047 175.510 0.548 0.000 1.158 169 N CA 0.775 54.023 53.050 0.330 0.000 0.684 169 N CB -0.824 37.778 38.487 0.192 0.000 0.879 169 N HN 0.599 nan 8.380 nan 0.000 0.553 170 Y N -0.859 119.653 120.300 0.352 0.000 2.638 170 Y HA 0.820 5.360 4.550 -0.016 0.000 0.339 170 Y C -0.429 175.321 175.900 -0.250 0.000 1.084 170 Y CA -1.303 56.905 58.100 0.180 0.000 1.068 170 Y CB 1.349 39.942 38.460 0.221 0.000 1.294 170 Y HN 0.244 nan 8.280 nan 0.000 0.480 171 K N 2.191 122.397 120.400 -0.324 0.000 2.553 171 K HA 0.642 4.953 4.320 -0.015 0.000 0.250 171 K C -2.350 174.138 176.600 -0.186 0.000 0.953 171 K CA -0.515 55.470 56.287 -0.505 0.000 0.800 171 K CB 1.796 33.705 32.500 -0.984 0.000 1.243 171 K HN 0.893 nan 8.250 nan 0.000 0.435 172 I N 2.580 123.085 120.570 -0.109 0.000 2.466 172 I HA 0.352 4.513 4.170 -0.015 0.000 0.289 172 I C -0.812 175.324 176.117 0.032 0.000 1.026 172 I CA -0.540 60.743 61.300 -0.028 0.000 1.078 172 I CB 2.073 39.952 38.000 -0.202 0.000 1.249 172 I HN 0.631 nan 8.210 nan 0.000 0.429 173 S N 5.134 120.957 115.700 0.206 0.000 2.543 173 S HA 0.512 4.973 4.470 -0.015 0.000 0.274 173 S C -0.872 173.880 174.600 0.253 0.000 1.149 173 S CA -0.538 57.738 58.200 0.127 0.000 0.866 173 S CB 1.331 64.551 63.200 0.033 0.000 1.111 173 S HN 0.707 nan 8.310 nan 0.000 0.457 174 N N 1.210 119.917 118.700 0.013 0.000 2.590 174 N HA -0.101 4.630 4.740 -0.015 0.000 0.273 174 N C -0.943 174.592 175.510 0.041 0.000 1.210 174 N CA 1.630 54.694 53.050 0.023 0.000 0.676 174 N CB -1.913 36.649 38.487 0.126 0.000 0.881 174 N HN 1.004 nan 8.380 nan 0.000 0.550 175 F N -2.421 117.363 119.950 -0.277 0.000 2.807 175 F HA 0.672 5.186 4.527 -0.022 0.000 0.316 175 F C -0.430 175.187 175.800 -0.305 0.000 1.162 175 F CA -0.993 56.684 58.000 -0.538 0.000 0.910 175 F CB 0.813 39.064 39.000 -1.249 0.000 1.314 175 F HN -0.052 nan 8.300 nan 0.000 0.454 176 T N 2.146 116.662 114.554 -0.063 0.000 2.856 176 T HA 0.704 5.045 4.350 -0.015 0.000 0.283 176 T C -0.723 173.982 174.700 0.008 0.000 1.008 176 T CA -0.481 61.581 62.100 -0.064 0.000 0.997 176 T CB 1.576 70.409 68.868 -0.058 0.000 0.992 176 T HN 0.559 nan 8.240 nan 0.000 0.454 177 I N 2.489 123.033 120.570 -0.043 0.000 2.382 177 I HA 0.279 4.440 4.170 -0.015 0.000 0.286 177 I C -0.625 175.406 176.117 -0.144 0.000 1.002 177 I CA -0.752 60.483 61.300 -0.108 0.000 1.135 177 I CB 1.492 39.422 38.000 -0.117 0.000 1.288 177 I HN 0.462 nan 8.210 nan 0.000 0.448 178 D N 5.583 125.894 120.400 -0.148 0.000 2.468 178 D HA 0.147 4.778 4.640 -0.015 0.000 0.218 178 D C -0.086 176.165 176.300 -0.082 0.000 1.155 178 D CA 0.016 53.965 54.000 -0.085 0.000 0.924 178 D CB 0.511 41.291 40.800 -0.033 0.000 1.029 178 D HN 0.351 nan 8.370 nan 0.000 0.515 179 D N 0.642 121.010 120.400 -0.054 0.000 2.398 179 D HA 0.111 4.742 4.640 -0.015 0.000 0.247 179 D C 0.082 176.454 176.300 0.119 0.000 1.227 179 D CA -0.238 53.802 54.000 0.066 0.000 0.980 179 D CB 0.759 41.596 40.800 0.062 0.000 1.106 179 D HN 0.108 nan 8.370 nan 0.000 0.493 180 N N 0.457 119.268 118.700 0.185 0.000 2.628 180 N HA 0.058 4.789 4.740 -0.015 0.000 0.299 180 N C -1.121 174.465 175.510 0.126 0.000 1.834 180 N CA -0.291 52.840 53.050 0.136 0.000 0.871 180 N CB -0.297 38.285 38.487 0.159 0.000 1.377 180 N HN 0.364 nan 8.380 nan 0.000 0.493 181 K N -0.098 120.357 120.400 0.092 0.000 3.077 181 K HA -0.181 4.130 4.320 -0.015 0.000 0.264 181 K C -0.196 176.477 176.600 0.122 0.000 1.008 181 K CA 1.167 57.507 56.287 0.089 0.000 0.740 181 K CB -2.239 30.318 32.500 0.095 0.000 1.273 181 K HN 0.684 nan 8.250 nan 0.000 0.477 182 T N -2.084 112.539 114.554 0.114 0.000 2.766 182 T HA 0.401 4.742 4.350 -0.015 0.000 0.295 182 T C 0.878 175.526 174.700 -0.086 0.000 1.024 182 T CA -0.995 61.139 62.100 0.056 0.000 1.018 182 T CB 1.057 69.968 68.868 0.072 0.000 1.002 182 T HN 0.088 nan 8.240 nan 0.000 0.532 183 I N 1.352 121.794 120.570 -0.213 0.000 2.764 183 I HA 0.409 4.570 4.170 -0.015 0.000 0.294 183 I C 0.072 175.732 176.117 -0.762 0.000 1.045 183 I CA -0.294 60.583 61.300 -0.705 0.000 1.340 183 I CB -0.578 37.043 38.000 -0.632 0.000 1.436 183 I HN 0.810 nan 8.210 nan 0.000 0.567 184 F N 0.629 119.755 119.950 -1.373 0.000 2.168 184 F HA -0.079 4.438 4.527 -0.018 0.000 0.408 184 F C 0.441 176.121 175.800 -0.200 0.000 1.284 184 F CA -0.102 57.546 58.000 -0.586 0.000 1.258 184 F CB -1.248 37.629 39.000 -0.205 0.000 3.622 184 F HN 0.662 nan 8.300 nan 0.000 0.466 185 A N 2.271 125.290 122.820 0.331 0.000 2.366 185 A HA 0.546 4.857 4.320 -0.015 0.000 0.249 185 A C 1.134 178.863 177.584 0.242 0.000 1.084 185 A CA 0.326 52.529 52.037 0.277 0.000 0.794 185 A CB 0.402 19.548 19.000 0.243 0.000 1.034 185 A HN 0.928 nan 8.150 nan 0.000 0.491 186 S N 0.072 115.899 115.700 0.211 0.000 2.383 186 S HA 0.022 4.483 4.470 -0.015 0.000 0.227 186 S C 0.584 175.346 174.600 0.271 0.000 1.026 186 S CA 1.060 59.402 58.200 0.238 0.000 0.981 186 S CB -0.280 63.040 63.200 0.201 0.000 0.818 186 S HN 0.561 nan 8.310 nan 0.000 0.472 187 I N 2.038 122.754 120.570 0.244 0.000 2.411 187 I HA 0.309 4.470 4.170 -0.015 0.000 0.284 187 I C -1.274 174.979 176.117 0.227 0.000 1.012 187 I CA -0.371 61.091 61.300 0.270 0.000 1.119 187 I CB 1.641 39.791 38.000 0.251 0.000 1.261 187 I HN -0.010 nan 8.210 nan 0.000 0.448 188 L N 7.114 128.481 121.223 0.241 0.000 2.264 188 L HA 0.379 4.710 4.340 -0.015 0.000 0.287 188 L C -0.120 176.908 176.870 0.262 0.000 1.039 188 L CA -0.758 54.244 54.840 0.270 0.000 0.829 188 L CB 1.221 43.438 42.059 0.262 0.000 1.211 188 L HN 0.317 nan 8.230 nan 0.000 0.427 189 V N 2.230 122.304 119.914 0.268 0.000 2.222 189 V HA 0.171 4.282 4.120 -0.015 0.000 0.253 189 V C 0.132 176.426 176.094 0.334 0.000 1.210 189 V CA -0.082 62.379 62.300 0.267 0.000 1.079 189 V CB 0.191 32.187 31.823 0.288 0.000 1.265 189 V HN 0.646 nan 8.190 nan 0.000 0.494 190 D N 1.660 122.239 120.400 0.298 0.000 2.494 190 D HA 0.642 5.273 4.640 -0.015 0.000 0.259 190 D C -0.237 176.175 176.300 0.186 0.000 1.109 190 D CA -0.160 53.987 54.000 0.246 0.000 1.040 190 D CB 2.577 43.433 40.800 0.093 0.000 1.175 190 D HN 0.355 nan 8.370 nan 0.000 0.584 191 V N -2.227 117.746 119.914 0.099 0.000 2.994 191 V HA 0.874 4.984 4.120 -0.015 0.000 0.318 191 V C -0.235 175.893 176.094 0.058 0.000 1.085 191 V CA -0.361 62.027 62.300 0.146 0.000 0.998 191 V CB 1.658 33.543 31.823 0.104 0.000 1.063 191 V HN 0.526 nan 8.190 nan 0.000 0.447 192 T N 0.878 115.477 114.554 0.076 0.000 2.982 192 T HA 0.325 4.666 4.350 -0.015 0.000 0.321 192 T C -1.232 173.472 174.700 0.007 0.000 1.229 192 T CA -0.373 61.737 62.100 0.017 0.000 1.044 192 T CB 1.667 70.551 68.868 0.027 0.000 1.184 192 T HN 1.129 nan 8.240 nan 0.000 0.477 193 E N 3.175 123.343 120.200 -0.054 0.000 2.301 193 E HA 0.491 4.832 4.350 -0.015 0.000 0.275 193 E C -0.635 175.992 176.600 0.045 0.000 1.030 193 E CA -0.388 55.967 56.400 -0.076 0.000 0.852 193 E CB 1.018 30.637 29.700 -0.135 0.000 1.060 193 E HN 0.662 nan 8.360 nan 0.000 0.401 194 R N 3.507 124.076 120.500 0.116 0.000 2.633 194 R HA 0.119 4.450 4.340 -0.015 0.000 0.256 194 R C -0.691 175.704 176.300 0.158 0.000 1.131 194 R CA -0.112 56.061 56.100 0.121 0.000 0.994 194 R CB 0.471 30.814 30.300 0.073 0.000 1.261 194 R HN 0.879 nan 8.270 nan 0.000 0.446 195 N N 2.089 120.849 118.700 0.100 0.000 2.725 195 N HA -0.245 4.486 4.740 -0.015 0.000 0.249 195 N C 0.419 175.997 175.510 0.114 0.000 1.103 195 N CA 0.792 53.900 53.050 0.096 0.000 0.707 195 N CB -0.594 37.949 38.487 0.093 0.000 1.043 195 N HN 1.040 nan 8.380 nan 0.000 0.553 196 G N -0.264 108.618 108.800 0.136 0.000 2.157 196 G HA2 -0.345 3.606 3.960 -0.015 0.000 0.248 196 G HA3 -0.345 3.606 3.960 -0.015 0.000 0.248 196 G C 0.052 175.105 174.900 0.256 0.000 0.979 196 G CA 0.827 46.035 45.100 0.181 0.000 0.650 196 G HN 0.854 nan 8.290 nan 0.000 0.529 197 R N -1.465 119.127 120.500 0.154 0.000 2.766 197 R HA 0.831 5.162 4.340 -0.015 0.000 0.270 197 R C -0.709 175.435 176.300 -0.260 0.000 1.035 197 R CA -1.277 54.848 56.100 0.041 0.000 0.911 197 R CB 0.797 31.085 30.300 -0.020 0.000 1.243 197 R HN 0.153 nan 8.270 nan 0.000 0.460 198 L N 1.153 122.184 121.223 -0.320 0.000 2.360 198 L HA 0.559 4.890 4.340 -0.015 0.000 0.271 198 L C -0.207 176.400 176.870 -0.438 0.000 1.057 198 L CA -0.937 53.741 54.840 -0.271 0.000 0.803 198 L CB 1.284 43.303 42.059 -0.067 0.000 1.207 198 L HN 0.565 nan 8.230 nan 0.000 0.445 199 H N 0.590 119.700 119.070 0.067 0.000 2.895 199 H HA 0.455 5.002 4.556 -0.015 0.000 0.373 199 H C -1.319 174.087 175.328 0.130 0.000 1.174 199 H CA -0.599 55.366 56.048 -0.139 0.000 1.144 199 H CB 2.357 32.024 29.762 -0.158 0.000 1.793 199 H HN 0.711 nan 8.280 nan 0.000 0.551 200 W N -0.039 121.333 121.300 0.120 0.000 2.961 200 W HA 0.511 5.162 4.660 -0.015 0.000 0.368 200 W C -0.840 175.741 176.519 0.103 0.000 1.213 200 W CA -1.104 56.294 57.345 0.089 0.000 1.173 200 W CB 0.098 29.608 29.460 0.083 0.000 1.487 200 W HN 0.532 nan 8.180 nan 0.000 0.585 201 S N 1.165 117.096 115.700 0.385 0.000 2.584 201 S HA 0.825 5.286 4.470 -0.015 0.000 0.273 201 S C -0.421 174.407 174.600 0.381 0.000 1.311 201 S CA -0.661 57.720 58.200 0.302 0.000 1.034 201 S CB 0.962 64.320 63.200 0.263 0.000 0.939 201 S HN 0.604 nan 8.310 nan 0.000 0.513 202 R N 1.132 121.827 120.500 0.326 0.000 2.668 202 R HA 0.470 4.801 4.340 -0.015 0.000 0.272 202 R C -1.258 175.183 176.300 0.236 0.000 1.019 202 R CA -1.003 55.255 56.100 0.263 0.000 0.894 202 R CB 1.090 31.483 30.300 0.156 0.000 1.228 202 R HN 0.787 nan 8.270 nan 0.000 0.460 203 N N 0.046 118.847 118.700 0.169 0.000 2.471 203 N HA -0.132 4.599 4.740 -0.015 0.000 0.286 203 N C -0.842 174.651 175.510 -0.029 0.000 1.327 203 N CA 1.389 54.508 53.050 0.116 0.000 0.657 203 N CB -0.567 37.985 38.487 0.108 0.000 0.901 203 N HN 0.969 nan 8.380 nan 0.000 0.531 204 G N -0.151 108.518 108.800 -0.218 0.000 2.623 204 G HA2 0.740 4.691 3.960 -0.015 0.000 0.290 204 G HA3 0.740 4.691 3.960 -0.015 0.000 0.290 204 G C -1.077 173.455 174.900 -0.613 0.000 1.437 204 G CA -0.805 43.834 45.100 -0.769 0.000 0.798 204 G HN 0.243 nan 8.290 nan 0.000 0.488 205 I N 0.442 120.616 120.570 -0.659 0.000 2.533 205 I HA 0.469 4.629 4.170 -0.015 0.000 0.290 205 I C -0.881 174.974 176.117 -0.437 0.000 1.056 205 I CA -0.678 60.302 61.300 -0.532 0.000 1.057 205 I CB 2.337 40.118 38.000 -0.366 0.000 1.240 205 I HN 0.213 nan 8.210 nan 0.000 0.423 206 I N 6.399 126.730 120.570 -0.399 0.000 2.439 206 I HA 0.359 4.520 4.170 -0.015 0.000 0.285 206 I C -0.595 175.444 176.117 -0.131 0.000 1.021 206 I CA -0.220 60.962 61.300 -0.197 0.000 1.091 206 I CB 1.617 39.567 38.000 -0.082 0.000 1.242 206 I HN 0.672 nan 8.210 nan 0.000 0.439 207 E N 5.182 125.309 120.200 -0.121 0.000 2.445 207 E HA 0.617 4.958 4.350 -0.015 0.000 0.279 207 E C -0.899 175.618 176.600 -0.139 0.000 1.018 207 E CA -1.207 55.130 56.400 -0.105 0.000 0.816 207 E CB 1.306 30.947 29.700 -0.098 0.000 1.356 207 E HN 0.383 nan 8.360 nan 0.000 0.462 208 R N 0.278 120.708 120.500 -0.117 0.000 3.146 208 R HA -0.151 4.180 4.340 -0.015 0.000 0.250 208 R C -0.900 175.243 176.300 -0.263 0.000 0.912 208 R CA 0.752 56.771 56.100 -0.135 0.000 0.633 208 R CB -1.951 28.296 30.300 -0.089 0.000 1.180 208 R HN 0.494 nan 8.270 nan 0.000 0.464 209 I N 0.347 120.748 120.570 -0.283 0.000 2.533 209 I HA 0.334 4.495 4.170 -0.015 0.000 0.290 209 I C -0.243 175.733 176.117 -0.235 0.000 1.056 209 I CA -1.091 59.952 61.300 -0.429 0.000 1.057 209 I CB 2.169 39.820 38.000 -0.582 0.000 1.240 209 I HN -0.051 nan 8.210 nan 0.000 0.423 210 K N 5.412 125.677 120.400 -0.225 0.000 2.292 210 K HA 0.494 4.805 4.320 -0.015 0.000 0.257 210 K C -1.205 175.292 176.600 -0.172 0.000 0.940 210 K CA -0.463 55.720 56.287 -0.174 0.000 0.811 210 K CB 1.763 34.163 32.500 -0.166 0.000 1.120 210 K HN 0.579 nan 8.250 nan 0.000 0.428 211 Q N 3.387 123.086 119.800 -0.169 0.000 2.340 211 Q HA 0.440 4.771 4.340 -0.015 0.000 0.268 211 Q C -1.140 174.769 176.000 -0.150 0.000 1.031 211 Q CA -0.770 54.956 55.803 -0.128 0.000 0.804 211 Q CB 1.159 29.852 28.738 -0.075 0.000 1.286 211 Q HN 0.663 nan 8.270 nan 0.000 0.448 212 N N 2.861 121.488 118.700 -0.122 0.000 2.405 212 N HA 0.215 4.946 4.740 -0.015 0.000 0.299 212 N C -0.827 174.638 175.510 -0.075 0.000 1.075 212 N CA -0.388 52.596 53.050 -0.110 0.000 0.884 212 N CB 1.289 39.719 38.487 -0.095 0.000 1.194 212 N HN 0.786 nan 8.380 nan 0.000 0.491 213 N N -0.051 118.601 118.700 -0.079 0.000 2.696 213 N HA -0.211 4.520 4.740 -0.015 0.000 0.256 213 N C -1.212 174.263 175.510 -0.059 0.000 1.031 213 N CA 0.470 53.473 53.050 -0.079 0.000 0.730 213 N CB -0.807 37.645 38.487 -0.059 0.000 0.894 213 N HN 0.690 nan 8.380 nan 0.000 0.544 214 A N 0.398 123.185 122.820 -0.056 0.000 2.302 214 A HA 0.585 4.896 4.320 -0.015 0.000 0.285 214 A C 0.365 177.919 177.584 -0.051 0.000 1.105 214 A CA -0.578 51.448 52.037 -0.019 0.000 0.816 214 A CB 0.656 19.656 19.000 -0.000 0.000 1.067 214 A HN 0.521 nan 8.150 nan 0.000 0.489 215 L N 2.507 123.723 121.223 -0.011 0.000 2.397 215 L HA 0.358 4.688 4.340 -0.015 0.000 0.271 215 L C 1.065 177.859 176.870 -0.127 0.000 1.148 215 L CA -0.067 54.736 54.840 -0.063 0.000 0.825 215 L CB 0.089 42.147 42.059 -0.001 0.000 1.117 215 L HN 0.794 nan 8.230 nan 0.000 0.456 216 F N 2.092 121.912 119.950 -0.218 0.000 2.154 216 F HA 0.013 4.528 4.527 -0.021 0.000 0.301 216 F C 1.614 177.273 175.800 -0.234 0.000 1.087 216 F CA 1.232 59.105 58.000 -0.212 0.000 1.274 216 F CB -1.383 37.476 39.000 -0.234 0.000 1.009 216 F HN 0.491 nan 8.300 nan 0.000 0.485 217 G N -1.981 106.041 108.800 -1.296 0.000 2.848 217 G HA2 0.139 4.090 3.960 -0.015 0.000 0.208 217 G HA3 0.139 4.090 3.960 -0.015 0.000 0.208 217 G C -0.003 174.189 174.900 -1.180 0.000 1.152 217 G CA 0.516 44.910 45.100 -1.177 0.000 0.789 217 G HN 0.488 nan 8.290 nan 0.000 0.531 218 Y N -1.158 118.999 120.300 -0.238 0.000 3.253 218 Y HA 0.670 5.209 4.550 -0.019 0.000 0.267 218 Y C 1.100 176.958 175.900 -0.070 0.000 2.071 218 Y CA -0.087 57.948 58.100 -0.108 0.000 0.845 218 Y CB 0.380 38.796 38.460 -0.073 0.000 1.446 218 Y HN 0.277 nan 8.280 nan 0.000 0.587 219 G N -0.524 108.378 108.800 0.169 0.000 2.260 219 G HA2 0.029 3.980 3.960 -0.015 0.000 0.250 219 G HA3 0.029 3.980 3.960 -0.015 0.000 0.250 219 G C -0.669 174.276 174.900 0.075 0.000 1.340 219 G CA -0.222 44.920 45.100 0.070 0.000 1.056 219 G HN 0.496 nan 8.290 nan 0.000 0.471 220 L N 0.134 121.373 121.223 0.027 0.000 2.022 220 L HA 0.489 4.820 4.340 -0.015 0.000 0.204 220 L C 1.092 177.987 176.870 0.041 0.000 1.076 220 L CA 1.445 56.301 54.840 0.028 0.000 0.749 220 L CB -0.468 41.584 42.059 -0.012 0.000 0.903 220 L HN 0.515 nan 8.230 nan 0.000 0.439 221 I N 0.487 121.041 120.570 -0.025 0.000 2.441 221 I HA 0.374 4.535 4.170 -0.015 0.000 0.295 221 I C -0.385 175.671 176.117 -0.101 0.000 0.994 221 I CA -0.273 60.996 61.300 -0.051 0.000 1.144 221 I CB 1.221 39.101 38.000 -0.200 0.000 1.314 221 I HN 0.313 nan 8.210 nan 0.000 0.445 222 Q N 3.902 123.657 119.800 -0.075 0.000 2.292 222 Q HA 0.478 4.809 4.340 -0.015 0.000 0.270 222 Q C -0.899 174.900 176.000 -0.335 0.000 1.024 222 Q CA -0.552 55.124 55.803 -0.212 0.000 0.768 222 Q CB 1.922 30.572 28.738 -0.147 0.000 1.250 222 Q HN 0.810 nan 8.270 nan 0.000 0.447 223 T N 1.044 115.347 114.554 -0.420 0.000 2.795 223 T HA 0.427 4.768 4.350 -0.015 0.000 0.282 223 T C -0.281 174.139 174.700 -0.465 0.000 0.980 223 T CA -0.231 61.688 62.100 -0.301 0.000 1.012 223 T CB 0.671 69.458 68.868 -0.135 0.000 0.936 223 T HN 0.607 nan 8.240 nan 0.000 0.457 224 Y N 2.507 122.798 120.300 -0.014 0.000 2.569 224 Y HA 0.548 5.088 4.550 -0.016 0.000 0.278 224 Y C 1.621 177.416 175.900 -0.175 0.000 1.130 224 Y CA -0.051 58.000 58.100 -0.082 0.000 1.280 224 Y CB 0.238 38.671 38.460 -0.045 0.000 1.379 224 Y HN 0.920 nan 8.280 nan 0.000 0.508 225 G N -0.066 108.737 108.800 0.005 0.000 2.666 225 G HA2 0.700 4.651 3.960 -0.015 0.000 0.303 225 G HA3 0.700 4.651 3.960 -0.015 0.000 0.303 225 G C -1.539 173.308 174.900 -0.088 0.000 1.412 225 G CA -0.187 44.697 45.100 -0.361 0.000 0.979 225 G HN 0.348 nan 8.290 nan 0.000 0.507 226 A N 2.298 125.072 122.820 -0.077 0.000 2.582 226 A HA 0.720 5.031 4.320 -0.015 0.000 0.297 226 A C -1.909 175.860 177.584 0.308 0.000 1.059 226 A CA -0.729 51.480 52.037 0.286 0.000 0.705 226 A CB 1.699 20.861 19.000 0.269 0.000 1.279 226 A HN 0.509 nan 8.150 nan 0.000 0.404 227 D N 1.389 122.023 120.400 0.389 0.000 2.757 227 D HA 0.420 5.051 4.640 -0.015 0.000 0.249 227 D C -0.590 175.869 176.300 0.264 0.000 1.168 227 D CA 0.009 54.198 54.000 0.316 0.000 0.870 227 D CB 1.712 42.719 40.800 0.346 0.000 1.411 227 D HN 0.731 nan 8.370 nan 0.000 0.525 228 N N 2.138 120.995 118.700 0.263 0.000 2.648 228 N HA -0.159 4.572 4.740 -0.015 0.000 0.265 228 N C -1.417 174.297 175.510 0.340 0.000 1.100 228 N CA 0.525 53.763 53.050 0.314 0.000 0.715 228 N CB -0.746 37.860 38.487 0.198 0.000 0.881 228 N HN 0.364 nan 8.380 nan 0.000 0.548 229 I N 0.780 121.487 120.570 0.229 0.000 2.569 229 I HA 0.469 4.630 4.170 -0.015 0.000 0.296 229 I C 0.013 175.869 176.117 -0.436 0.000 1.028 229 I CA -0.955 60.263 61.300 -0.137 0.000 1.082 229 I CB 1.528 39.377 38.000 -0.252 0.000 1.264 229 I HN 0.220 nan 8.210 nan 0.000 0.429 230 L N 6.107 126.777 121.223 -0.921 0.000 2.313 230 L HA 0.609 4.940 4.340 -0.015 0.000 0.283 230 L C -1.567 174.828 176.870 -0.792 0.000 1.013 230 L CA 0.075 54.317 54.840 -0.996 0.000 0.816 230 L CB 1.091 42.205 42.059 -1.575 0.000 1.236 230 L HN 0.241 nan 8.230 nan 0.000 0.419 231 F N 5.015 124.819 119.950 -0.244 0.000 2.426 231 F HA 0.687 5.204 4.527 -0.016 0.000 0.348 231 F C 0.190 175.915 175.800 -0.125 0.000 1.124 231 F CA -0.448 57.458 58.000 -0.156 0.000 1.008 231 F CB 1.480 40.415 39.000 -0.108 0.000 1.139 231 F HN 0.461 nan 8.300 nan 0.000 0.452 232 R N 2.791 123.312 120.500 0.035 0.000 2.604 232 R HA 0.372 4.702 4.340 -0.015 0.000 0.281 232 R C -0.998 175.302 176.300 0.000 0.000 1.020 232 R CA -0.613 55.495 56.100 0.015 0.000 0.899 232 R CB 1.050 31.337 30.300 -0.022 0.000 1.205 232 R HN 0.736 nan 8.270 nan 0.000 0.450 233 N N 3.076 121.780 118.700 0.007 0.000 2.681 233 N HA -0.184 4.547 4.740 -0.015 0.000 0.259 233 N C -1.332 174.168 175.510 -0.017 0.000 1.066 233 N CA 1.018 54.064 53.050 -0.006 0.000 0.717 233 N CB -0.933 37.544 38.487 -0.015 0.000 0.885 233 N HN 0.469 nan 8.380 nan 0.000 0.547 234 L N 0.304 121.524 121.223 -0.005 0.000 2.362 234 L HA 0.551 4.882 4.340 -0.015 0.000 0.271 234 L C 0.219 177.118 176.870 0.048 0.000 1.002 234 L CA -0.720 54.116 54.840 -0.007 0.000 0.818 234 L CB 2.390 44.440 42.059 -0.016 0.000 1.298 234 L HN 0.296 nan 8.230 nan 0.000 0.420 235 H N 1.185 120.210 119.070 -0.076 0.000 2.947 235 H HA 0.442 4.999 4.556 0.001 0.000 0.354 235 H C -1.676 173.613 175.328 -0.065 0.000 1.085 235 H CA -0.377 55.633 56.048 -0.063 0.000 1.253 235 H CB 2.178 31.907 29.762 -0.055 0.000 1.757 235 H HN 0.542 nan 8.280 nan 0.000 0.523 236 S N 3.625 119.494 115.700 0.281 0.000 2.561 236 S HA 0.124 4.585 4.470 -0.015 0.000 0.303 236 S C -0.985 173.658 174.600 0.072 0.000 1.110 236 S CA -0.817 57.419 58.200 0.060 0.000 1.034 236 S CB 1.544 64.759 63.200 0.025 0.000 1.010 236 S HN 0.765 nan 8.310 nan 0.000 0.482 237 E N 3.442 123.604 120.200 -0.064 0.000 2.046 237 E HA 0.524 4.865 4.350 -0.015 0.000 0.279 237 E C 0.117 176.690 176.600 -0.045 0.000 0.989 237 E CA 0.006 56.379 56.400 -0.046 0.000 0.798 237 E CB 0.210 29.845 29.700 -0.109 0.000 1.086 237 E HN 1.068 nan 8.360 nan 0.000 0.399 238 G N 2.783 111.567 108.800 -0.027 0.000 2.675 238 G HA2 0.190 4.141 3.960 -0.015 0.000 0.686 238 G HA3 0.190 4.141 3.960 -0.015 0.000 0.686 238 G C 0.463 175.351 174.900 -0.019 0.000 1.215 238 G CA -0.645 44.430 45.100 -0.042 0.000 0.777 238 G HN 1.192 nan 8.290 nan 0.000 0.638 239 G N -0.028 108.767 108.800 -0.009 0.000 2.566 239 G HA2 0.024 3.975 3.960 -0.015 0.000 0.280 239 G HA3 0.024 3.975 3.960 -0.015 0.000 0.280 239 G C 0.245 175.131 174.900 -0.022 0.000 1.225 239 G CA 0.669 45.759 45.100 -0.016 0.000 0.966 239 G HN 1.808 nan 8.290 nan 0.000 0.560 240 I N 1.176 121.723 120.570 -0.038 0.000 2.498 240 I HA 0.553 4.714 4.170 -0.015 0.000 0.290 240 I C 1.270 177.350 176.117 -0.062 0.000 1.032 240 I CA -0.283 60.983 61.300 -0.058 0.000 1.073 240 I CB 1.833 39.781 38.000 -0.087 0.000 1.251 240 I HN 0.838 nan 8.210 nan 0.000 0.426 241 A N 5.879 128.658 122.820 -0.067 0.000 1.840 241 A HA 0.019 4.330 4.320 -0.015 0.000 0.214 241 A C 0.782 178.283 177.584 -0.138 0.000 1.198 241 A CA 1.321 53.317 52.037 -0.070 0.000 0.608 241 A CB -0.028 18.945 19.000 -0.045 0.000 0.839 241 A HN 0.503 nan 8.150 nan 0.000 0.443 242 L N 0.230 121.330 121.223 -0.206 0.000 2.356 242 L HA 0.413 4.744 4.340 -0.015 0.000 0.264 242 L C 0.051 176.708 176.870 -0.356 0.000 1.029 242 L CA -0.362 54.276 54.840 -0.337 0.000 0.897 242 L CB 0.689 42.507 42.059 -0.402 0.000 1.256 242 L HN 0.311 nan 8.230 nan 0.000 0.444 243 R N 5.232 125.551 120.500 -0.301 0.000 2.287 243 R HA 0.370 4.701 4.340 -0.015 0.000 0.327 243 R C -0.656 175.466 176.300 -0.297 0.000 1.109 243 R CA -0.291 55.651 56.100 -0.264 0.000 1.013 243 R CB 0.368 30.565 30.300 -0.172 0.000 1.126 243 R HN 0.669 nan 8.270 nan 0.000 0.503 244 M N 3.740 123.143 119.600 -0.328 0.000 3.561 244 M HA 0.132 4.603 4.480 -0.015 0.000 0.230 244 M C -0.340 175.926 176.300 -0.056 0.000 1.387 244 M CA 0.352 55.521 55.300 -0.218 0.000 1.570 244 M CB 0.499 32.947 32.600 -0.255 0.000 1.057 244 M HN 0.399 nan 8.290 nan 0.000 0.607 245 E N 1.881 121.999 120.200 -0.137 0.000 2.121 245 E HA 0.153 4.493 4.350 -0.015 0.000 0.255 245 E C -0.276 176.189 176.600 -0.225 0.000 0.906 245 E CA -0.329 56.024 56.400 -0.078 0.000 0.745 245 E CB 0.898 30.578 29.700 -0.033 0.000 1.155 245 E HN 0.389 nan 8.360 nan 0.000 0.424 246 T N 1.590 116.017 114.554 -0.211 0.000 3.688 246 T HA 0.131 4.472 4.350 -0.015 0.000 0.307 246 T C -0.011 174.458 174.700 -0.384 0.000 1.382 246 T CA -0.730 61.215 62.100 -0.258 0.000 1.136 246 T CB -0.008 68.684 68.868 -0.294 0.000 1.207 246 T HN 0.382 nan 8.240 nan 0.000 0.854 247 D N 0.284 120.551 120.400 -0.221 0.000 2.535 247 D HA 0.057 4.688 4.640 -0.015 0.000 0.229 247 D C 0.166 176.557 176.300 0.153 0.000 1.238 247 D CA -0.643 53.210 54.000 -0.244 0.000 0.824 247 D CB -0.279 40.084 40.800 -0.727 0.000 1.045 247 D HN 0.373 nan 8.370 nan 0.000 0.500 248 N N 1.618 120.432 118.700 0.190 0.000 2.447 248 N HA -0.021 4.710 4.740 -0.015 0.000 0.263 248 N C 1.294 176.866 175.510 0.103 0.000 1.226 248 N CA -0.020 53.030 53.050 0.000 0.000 0.906 248 N CB 0.905 39.252 38.487 -0.234 0.000 1.060 248 N HN 0.161 nan 8.380 nan 0.000 0.468 249 L N 3.839 125.054 121.223 -0.013 0.000 2.127 249 L HA -0.192 4.139 4.340 -0.015 0.000 0.211 249 L C 2.228 179.070 176.870 -0.047 0.000 1.089 249 L CA 0.826 55.615 54.840 -0.085 0.000 0.757 249 L CB -0.206 41.769 42.059 -0.140 0.000 0.899 249 L HN 0.596 nan 8.230 nan 0.000 0.434 250 L N -0.815 120.403 121.223 -0.009 0.000 2.079 250 L HA -0.260 4.071 4.340 -0.015 0.000 0.210 250 L C 2.656 179.590 176.870 0.106 0.000 1.081 250 L CA 1.436 56.308 54.840 0.053 0.000 0.752 250 L CB -0.288 41.747 42.059 -0.040 0.000 0.896 250 L HN 0.351 nan 8.230 nan 0.000 0.433 251 M N -0.949 118.699 119.600 0.080 0.000 2.296 251 M HA -0.213 4.258 4.480 -0.015 0.000 0.265 251 M C 2.252 178.630 176.300 0.130 0.000 1.064 251 M CA 1.415 56.797 55.300 0.137 0.000 1.109 251 M CB -0.322 32.387 32.600 0.183 0.000 1.396 251 M HN 0.151 nan 8.290 nan 0.000 0.430 252 K N 0.489 120.829 120.400 -0.099 0.000 2.103 252 K HA -0.108 4.203 4.320 -0.015 0.000 0.204 252 K C 1.534 178.013 176.600 -0.203 0.000 1.052 252 K CA 1.061 57.039 56.287 -0.514 0.000 0.945 252 K CB 0.149 32.037 32.500 -1.021 0.000 0.722 252 K HN 0.316 nan 8.250 nan 0.000 0.443 253 N N -0.054 118.607 118.700 -0.065 0.000 2.148 253 N HA -0.126 4.605 4.740 -0.015 0.000 0.186 253 N C 1.584 177.079 175.510 -0.026 0.000 1.031 253 N CA 1.277 54.304 53.050 -0.038 0.000 0.848 253 N CB -0.396 38.089 38.487 -0.004 0.000 1.005 253 N HN 0.224 nan 8.380 nan 0.000 0.427 254 Y N 0.842 121.126 120.300 -0.026 0.000 2.519 254 Y HA 0.148 4.689 4.550 -0.015 0.000 0.287 254 Y C 0.450 176.358 175.900 0.013 0.000 1.128 254 Y CA 0.195 58.296 58.100 0.001 0.000 1.282 254 Y CB 0.003 38.474 38.460 0.018 0.000 1.027 254 Y HN -0.066 nan 8.280 nan 0.000 0.551 255 K N 0.964 121.457 120.400 0.155 0.000 3.096 255 K HA -0.247 4.064 4.320 -0.015 0.000 0.266 255 K C -0.768 175.902 176.600 0.116 0.000 1.043 255 K CA 0.534 56.887 56.287 0.111 0.000 0.758 255 K CB -1.818 30.727 32.500 0.074 0.000 1.260 255 K HN 0.472 nan 8.250 nan 0.000 0.481 256 Q N -0.954 118.916 119.800 0.118 0.000 2.379 256 Q HA 0.710 5.041 4.340 -0.015 0.000 0.278 256 Q C 0.337 176.259 176.000 -0.129 0.000 1.068 256 Q CA -0.470 55.385 55.803 0.086 0.000 0.816 256 Q CB 2.771 31.643 28.738 0.223 0.000 1.387 256 Q HN 0.311 nan 8.270 nan 0.000 0.413 257 G N 0.119 108.605 108.800 -0.523 0.000 2.301 257 G HA2 0.358 4.309 3.960 -0.015 0.000 0.194 257 G HA3 0.358 4.309 3.960 -0.015 0.000 0.194 257 G C -0.124 174.323 174.900 -0.754 0.000 1.266 257 G CA -0.061 44.411 45.100 -1.047 0.000 1.210 257 G HN 1.431 nan 8.290 nan 0.000 0.524 258 G N -1.054 107.429 108.800 -0.528 0.000 2.795 258 G HA2 0.409 4.359 3.960 -0.015 0.000 0.664 258 G HA3 0.409 4.359 3.960 -0.015 0.000 0.664 258 G C -0.040 174.664 174.900 -0.326 0.000 1.381 258 G CA 0.269 45.148 45.100 -0.370 0.000 0.853 258 G HN 2.341 nan 8.290 nan 0.000 0.545 259 I N -2.357 118.104 120.570 -0.182 0.000 2.530 259 I HA 0.972 5.133 4.170 -0.015 0.000 0.297 259 I C -0.075 176.063 176.117 0.034 0.000 1.011 259 I CA -1.326 59.957 61.300 -0.028 0.000 1.107 259 I CB 2.168 40.213 38.000 0.074 0.000 1.285 259 I HN 0.747 nan 8.210 nan 0.000 0.436 260 R N 3.506 124.067 120.500 0.101 0.000 2.651 260 R HA 0.434 4.765 4.340 -0.015 0.000 0.278 260 R C -0.886 175.503 176.300 0.148 0.000 1.010 260 R CA -0.947 55.220 56.100 0.113 0.000 0.896 260 R CB 1.441 31.806 30.300 0.108 0.000 1.211 260 R HN 0.803 nan 8.270 nan 0.000 0.456 261 N N 1.660 120.428 118.700 0.115 0.000 2.727 261 N HA -0.162 4.569 4.740 -0.015 0.000 0.251 261 N C -0.915 174.694 175.510 0.165 0.000 1.040 261 N CA 0.868 53.994 53.050 0.128 0.000 0.712 261 N CB -0.659 37.955 38.487 0.212 0.000 0.912 261 N HN 0.379 nan 8.380 nan 0.000 0.545 262 I N 0.607 121.198 120.570 0.035 0.000 2.392 262 I HA 0.457 4.618 4.170 -0.015 0.000 0.295 262 I C 0.599 176.632 176.117 -0.140 0.000 0.985 262 I CA -0.256 61.110 61.300 0.109 0.000 1.221 262 I CB 0.624 38.743 38.000 0.197 0.000 1.366 262 I HN -0.075 nan 8.210 nan 0.000 0.467 263 F N 3.414 123.414 119.950 0.084 0.000 2.551 263 F HA 0.780 5.297 4.527 -0.016 0.000 0.316 263 F C 0.199 175.992 175.800 -0.011 0.000 1.089 263 F CA -0.617 57.386 58.000 0.004 0.000 0.915 263 F CB 2.190 41.065 39.000 -0.207 0.000 1.186 263 F HN 0.527 nan 8.300 nan 0.000 0.456 264 A N 1.887 124.843 122.820 0.227 0.000 2.549 264 A HA 0.690 5.001 4.320 -0.015 0.000 0.297 264 A C -2.104 175.591 177.584 0.184 0.000 1.061 264 A CA -0.566 51.580 52.037 0.180 0.000 0.690 264 A CB 2.006 21.093 19.000 0.145 0.000 1.287 264 A HN 0.721 nan 8.150 nan 0.000 0.402 265 D N 0.406 120.891 120.400 0.142 0.000 2.927 265 D HA 0.468 5.098 4.640 -0.015 0.000 0.219 265 D C -0.520 175.826 176.300 0.076 0.000 1.248 265 D CA 0.170 54.250 54.000 0.133 0.000 0.861 265 D CB 0.985 41.891 40.800 0.176 0.000 1.677 265 D HN 0.727 nan 8.370 nan 0.000 0.511 266 N N 2.971 121.705 118.700 0.056 0.000 2.648 266 N HA -0.131 4.600 4.740 -0.015 0.000 0.265 266 N C -1.489 174.022 175.510 0.002 0.000 1.100 266 N CA 0.478 53.541 53.050 0.022 0.000 0.715 266 N CB -0.713 37.785 38.487 0.018 0.000 0.881 266 N HN 0.406 nan 8.380 nan 0.000 0.548 267 I N 2.001 122.564 120.570 -0.011 0.000 2.378 267 I HA 0.428 4.589 4.170 -0.015 0.000 0.291 267 I C 0.791 176.864 176.117 -0.075 0.000 0.992 267 I CA -0.230 61.047 61.300 -0.038 0.000 1.154 267 I CB 1.518 39.490 38.000 -0.047 0.000 1.315 267 I HN 0.233 nan 8.210 nan 0.000 0.448 268 R N 3.866 124.296 120.500 -0.116 0.000 2.795 268 R HA 0.735 5.066 4.340 -0.015 0.000 0.275 268 R C -1.261 174.918 176.300 -0.202 0.000 0.981 268 R CA -0.586 55.372 56.100 -0.237 0.000 0.917 268 R CB 2.648 32.661 30.300 -0.479 0.000 1.202 268 R HN 0.686 nan 8.270 nan 0.000 0.469 269 c N 1.170 119.663 118.600 -0.179 0.000 2.712 269 c HA 0.798 5.359 4.570 -0.015 0.000 0.308 269 c C -0.832 173.255 174.090 -0.005 0.000 1.201 269 c CA -0.288 56.023 56.329 -0.029 0.000 1.554 269 c CB 1.523 44.018 42.510 -0.024 0.000 2.117 269 c HN 0.922 nan 8.230 nan 0.000 0.480 270 S N 3.353 119.125 115.700 0.119 0.000 2.575 270 S HA 0.580 5.041 4.470 -0.015 0.000 0.278 270 S C -0.753 173.871 174.600 0.039 0.000 1.139 270 S CA -0.650 57.609 58.200 0.099 0.000 0.954 270 S CB 1.188 64.523 63.200 0.225 0.000 1.054 270 S HN 1.016 nan 8.310 nan 0.000 0.483 271 K N 0.793 121.189 120.400 -0.006 0.000 3.071 271 K HA -0.180 4.131 4.320 -0.015 0.000 0.262 271 K C 0.571 177.155 176.600 -0.026 0.000 0.977 271 K CA 0.964 57.234 56.287 -0.028 0.000 0.721 271 K CB -1.919 30.561 32.500 -0.034 0.000 1.293 271 K HN 1.027 nan 8.250 nan 0.000 0.475 272 G N -0.762 108.029 108.800 -0.014 0.000 3.135 272 G HA2 0.554 4.505 3.960 -0.015 0.000 0.278 272 G HA3 0.554 4.505 3.960 -0.015 0.000 0.278 272 G C 0.522 175.421 174.900 -0.002 0.000 1.302 272 G CA -0.876 44.219 45.100 -0.008 0.000 0.880 272 G HN 0.038 nan 8.290 nan 0.000 0.574 273 L N -0.081 121.144 121.223 0.003 0.000 2.084 273 L HA 0.486 4.817 4.340 -0.015 0.000 0.202 273 L C 1.247 178.112 176.870 -0.009 0.000 1.074 273 L CA 1.434 56.276 54.840 0.004 0.000 0.757 273 L CB -0.166 41.900 42.059 0.012 0.000 0.918 273 L HN 0.682 nan 8.230 nan 0.000 0.444 274 A N -2.213 120.593 122.820 -0.022 0.000 2.597 274 A HA 0.646 4.957 4.320 -0.015 0.000 0.292 274 A C -0.003 177.550 177.584 -0.052 0.000 1.057 274 A CA 0.017 52.033 52.037 -0.034 0.000 0.674 274 A CB 0.489 19.463 19.000 -0.043 0.000 1.278 274 A HN 0.011 nan 8.150 nan 0.000 0.416 275 A N -0.046 122.739 122.820 -0.059 0.000 1.903 275 A HA 0.486 4.797 4.320 -0.015 0.000 0.213 275 A C 0.628 178.139 177.584 -0.122 0.000 1.185 275 A CA 1.751 53.742 52.037 -0.076 0.000 0.628 275 A CB -0.216 18.742 19.000 -0.070 0.000 0.830 275 A HN 1.414 nan 8.150 nan 0.000 0.446 276 V N 0.896 120.726 119.914 -0.139 0.000 2.588 276 V HA 0.555 4.666 4.120 -0.015 0.000 0.304 276 V C -0.521 175.398 176.094 -0.290 0.000 1.042 276 V CA -0.362 61.788 62.300 -0.250 0.000 0.877 276 V CB 1.634 33.325 31.823 -0.220 0.000 0.996 276 V HN 0.571 nan 8.190 nan 0.000 0.425 277 M N 5.630 124.964 119.600 -0.444 0.000 2.386 277 M HA 0.623 5.094 4.480 -0.015 0.000 0.293 277 M C -2.452 173.524 176.300 -0.540 0.000 1.120 277 M CA -0.331 54.762 55.300 -0.345 0.000 0.909 277 M CB 2.091 34.592 32.600 -0.166 0.000 1.661 277 M HN 0.517 nan 8.290 nan 0.000 0.452 278 F N 2.105 121.987 119.950 -0.114 0.000 2.444 278 F HA 0.717 5.236 4.527 -0.013 0.000 0.342 278 F C 0.809 176.664 175.800 0.092 0.000 1.121 278 F CA -0.552 57.363 58.000 -0.143 0.000 0.997 278 F CB 2.237 41.033 39.000 -0.339 0.000 1.130 278 F HN 0.687 nan 8.300 nan 0.000 0.454 279 G N 4.093 113.091 108.800 0.331 0.000 2.770 279 G HA2 0.305 4.256 3.960 -0.015 0.000 0.298 279 G HA3 0.305 4.256 3.960 -0.015 0.000 0.298 279 G C -2.402 172.628 174.900 0.216 0.000 1.534 279 G CA -1.066 44.192 45.100 0.263 0.000 1.046 279 G HN 0.349 nan 8.290 nan 0.000 0.548 280 P HA -0.111 nan 4.420 nan 0.000 0.229 280 P C 1.024 178.122 177.300 -0.337 0.000 1.160 280 P CA 0.665 63.627 63.100 -0.231 0.000 0.777 280 P CB 0.417 31.846 31.700 -0.452 0.000 0.814 281 H N -0.221 118.469 119.070 -0.634 0.000 1.452 281 H HA -0.259 4.288 4.556 -0.016 0.000 0.090 281 H C 1.135 176.139 175.328 -0.541 0.000 0.740 281 H CA 2.022 57.583 56.048 -0.812 0.000 1.901 281 H CB -2.105 27.305 29.762 -0.588 0.000 2.257 281 H HN 0.281 nan 8.280 nan 0.000 0.961 282 F N 0.562 120.488 119.950 -0.039 0.000 2.727 282 F HA 0.404 4.922 4.527 -0.015 0.000 0.302 282 F C 0.894 176.652 175.800 -0.069 0.000 1.097 282 F CA -0.194 57.782 58.000 -0.040 0.000 1.330 282 F CB 0.211 39.217 39.000 0.011 0.000 1.084 282 F HN 0.080 nan 8.300 nan 0.000 0.578 283 M N 2.608 121.892 119.600 -0.527 0.000 2.233 283 M HA 0.268 4.739 4.480 -0.015 0.000 0.355 283 M C -0.260 175.852 176.300 -0.314 0.000 1.191 283 M CA -0.689 54.410 55.300 -0.336 0.000 1.101 283 M CB 0.915 33.213 32.600 -0.503 0.000 1.592 283 M HN 0.107 nan 8.290 nan 0.000 0.461 284 K N 4.802 125.079 120.400 -0.205 0.000 2.263 284 K HA 0.249 4.560 4.320 -0.015 0.000 0.282 284 K C -0.941 175.484 176.600 -0.292 0.000 1.089 284 K CA -0.263 55.890 56.287 -0.224 0.000 0.907 284 K CB 0.153 32.592 32.500 -0.102 0.000 1.148 284 K HN 0.775 nan 8.250 nan 0.000 0.470 285 N N 1.715 120.127 118.700 -0.479 0.000 2.491 285 N HA 0.294 5.025 4.740 -0.015 0.000 0.279 285 N C 0.276 175.633 175.510 -0.255 0.000 1.236 285 N CA -0.448 52.316 53.050 -0.477 0.000 0.982 285 N CB 1.548 39.440 38.487 -0.992 0.000 1.194 285 N HN 0.672 nan 8.380 nan 0.000 0.582 286 G N -0.509 108.232 108.800 -0.099 0.000 3.075 286 G HA2 0.200 4.151 3.960 -0.015 0.000 0.156 286 G HA3 0.200 4.151 3.960 -0.015 0.000 0.156 286 G C -0.727 174.242 174.900 0.114 0.000 1.403 286 G CA -0.163 44.947 45.100 0.016 0.000 1.033 286 G HN 0.429 nan 8.290 nan 0.000 0.589 287 D N -0.215 120.241 120.400 0.094 0.000 2.225 287 D HA 0.538 5.169 4.640 -0.015 0.000 0.249 287 D C -0.414 175.914 176.300 0.047 0.000 1.052 287 D CA 0.026 54.070 54.000 0.075 0.000 0.909 287 D CB 2.115 42.933 40.800 0.030 0.000 1.186 287 D HN 0.064 nan 8.370 nan 0.000 0.431 288 V N 1.231 121.155 119.914 0.016 0.000 2.808 288 V HA 0.336 4.447 4.120 -0.015 0.000 0.308 288 V C -0.546 175.520 176.094 -0.048 0.000 1.099 288 V CA -0.870 61.420 62.300 -0.015 0.000 0.920 288 V CB 2.153 34.064 31.823 0.147 0.000 1.014 288 V HN 0.445 nan 8.190 nan 0.000 0.425 289 Q N 2.724 122.446 119.800 -0.129 0.000 2.340 289 Q HA 0.804 5.135 4.340 -0.015 0.000 0.268 289 Q C -2.068 174.032 176.000 0.167 0.000 1.031 289 Q CA -0.445 55.384 55.803 0.044 0.000 0.804 289 Q CB 2.383 31.139 28.738 0.030 0.000 1.286 289 Q HN 0.608 nan 8.270 nan 0.000 0.448 290 V N 2.784 122.856 119.914 0.263 0.000 2.709 290 V HA 0.616 4.727 4.120 -0.015 0.000 0.308 290 V C -0.445 175.839 176.094 0.317 0.000 1.062 290 V CA -0.615 61.834 62.300 0.248 0.000 0.901 290 V CB 1.981 33.917 31.823 0.188 0.000 1.003 290 V HN 0.958 nan 8.190 nan 0.000 0.425 291 T N 0.431 115.137 114.554 0.254 0.000 2.876 291 T HA 0.583 4.923 4.350 -0.015 0.000 0.289 291 T C -0.397 174.392 174.700 0.148 0.000 1.014 291 T CA -0.752 61.486 62.100 0.229 0.000 0.986 291 T CB 1.515 70.480 68.868 0.163 0.000 1.021 291 T HN 0.642 nan 8.240 nan 0.000 0.458 292 N N 0.319 119.096 118.700 0.130 0.000 2.621 292 N HA -0.105 4.626 4.740 -0.015 0.000 0.269 292 N C -0.802 174.739 175.510 0.052 0.000 1.154 292 N CA 0.292 53.389 53.050 0.079 0.000 0.696 292 N CB -1.172 37.349 38.487 0.057 0.000 0.878 292 N HN 0.681 nan 8.380 nan 0.000 0.550 293 V N 0.697 120.640 119.914 0.049 0.000 2.483 293 V HA 0.746 4.857 4.120 -0.015 0.000 0.295 293 V C 0.597 176.690 176.094 -0.001 0.000 1.035 293 V CA -0.485 61.824 62.300 0.015 0.000 0.896 293 V CB 2.027 33.862 31.823 0.020 0.000 0.986 293 V HN 0.616 nan 8.190 nan 0.000 0.447 294 S N 2.585 118.266 115.700 -0.033 0.000 2.588 294 S HA 0.931 5.392 4.470 -0.015 0.000 0.275 294 S C -0.662 173.901 174.600 -0.063 0.000 1.130 294 S CA -0.445 57.733 58.200 -0.037 0.000 0.855 294 S CB 2.241 65.414 63.200 -0.045 0.000 1.116 294 S HN 1.226 nan 8.310 nan 0.000 0.472 295 S N -0.071 115.610 115.700 -0.033 0.000 2.556 295 S HA 0.803 5.264 4.470 -0.015 0.000 0.271 295 S C -1.525 173.069 174.600 -0.010 0.000 1.135 295 S CA -0.812 57.367 58.200 -0.034 0.000 0.858 295 S CB 1.335 64.532 63.200 -0.005 0.000 1.114 295 S HN 1.216 nan 8.310 nan 0.000 0.468 296 V N 1.731 121.630 119.914 -0.025 0.000 2.524 296 V HA 0.720 4.831 4.120 -0.015 0.000 0.297 296 V C 0.455 176.512 176.094 -0.061 0.000 1.035 296 V CA -0.031 62.252 62.300 -0.030 0.000 0.867 296 V CB 0.747 32.558 31.823 -0.020 0.000 1.004 296 V HN 1.537 nan 8.190 nan 0.000 0.426 297 S N 2.356 117.979 115.700 -0.129 0.000 3.682 297 S HA -0.173 4.288 4.470 -0.015 0.000 0.354 297 S C 0.029 174.560 174.600 -0.116 0.000 1.034 297 S CA 0.787 58.868 58.200 -0.199 0.000 1.084 297 S CB -1.051 62.041 63.200 -0.180 0.000 0.903 297 S HN 0.910 nan 8.310 nan 0.000 0.470 298 c N -0.117 118.443 118.600 -0.066 0.000 2.595 298 c HA 0.753 5.314 4.570 -0.015 0.000 0.338 298 c C 2.317 176.407 174.090 -0.000 0.000 1.219 298 c CA -0.282 56.033 56.329 -0.025 0.000 1.811 298 c CB 0.914 43.420 42.510 -0.008 0.000 2.313 298 c HN 0.736 nan 8.230 nan 0.000 0.499 299 G N 0.975 109.780 108.800 0.009 0.000 2.476 299 G HA2 0.102 4.053 3.960 -0.015 0.000 0.218 299 G HA3 0.102 4.053 3.960 -0.015 0.000 0.218 299 G C 0.438 175.363 174.900 0.042 0.000 1.164 299 G CA 1.670 46.783 45.100 0.020 0.000 0.768 299 G HN 1.122 nan 8.290 nan 0.000 0.560 300 S N -3.165 112.553 115.700 0.029 0.000 2.611 300 S HA 0.660 5.121 4.470 -0.015 0.000 0.268 300 S C 0.522 175.131 174.600 0.015 0.000 1.156 300 S CA 0.316 58.536 58.200 0.032 0.000 0.817 300 S CB 1.253 64.443 63.200 -0.016 0.000 1.122 300 S HN 0.776 nan 8.310 nan 0.000 0.466 301 A N 0.542 123.369 122.820 0.011 0.000 1.935 301 A HA 0.548 4.859 4.320 -0.015 0.000 0.214 301 A C 0.611 178.183 177.584 -0.021 0.000 1.178 301 A CA 1.100 53.135 52.037 -0.004 0.000 0.640 301 A CB -0.420 18.581 19.000 0.001 0.000 0.825 301 A HN 1.043 nan 8.150 nan 0.000 0.447 302 V N -0.229 119.674 119.914 -0.019 0.000 2.656 302 V HA 0.571 4.682 4.120 -0.015 0.000 0.307 302 V C -0.249 175.840 176.094 -0.007 0.000 1.051 302 V CA -0.797 61.499 62.300 -0.007 0.000 0.893 302 V CB 1.687 33.520 31.823 0.017 0.000 0.999 302 V HN 0.531 nan 8.190 nan 0.000 0.426 303 R N 2.252 122.760 120.500 0.014 0.000 2.621 303 R HA 0.732 5.063 4.340 -0.015 0.000 0.284 303 R C -1.401 174.960 176.300 0.103 0.000 0.998 303 R CA -0.223 55.889 56.100 0.020 0.000 0.895 303 R CB 2.154 32.452 30.300 -0.004 0.000 1.195 303 R HN 0.727 nan 8.270 nan 0.000 0.450 304 S N 2.665 118.415 115.700 0.084 0.000 2.647 304 S HA 0.326 4.787 4.470 -0.015 0.000 0.300 304 S C -1.521 173.137 174.600 0.098 0.000 1.129 304 S CA -0.870 57.416 58.200 0.143 0.000 1.029 304 S CB 1.649 64.863 63.200 0.023 0.000 1.007 304 S HN 0.554 nan 8.310 nan 0.000 0.484 305 D N 1.558 122.074 120.400 0.193 0.000 2.217 305 D HA 0.431 5.062 4.640 -0.015 0.000 0.248 305 D C 0.242 176.687 176.300 0.242 0.000 1.008 305 D CA -0.218 53.895 54.000 0.187 0.000 0.914 305 D CB 1.585 42.519 40.800 0.223 0.000 1.182 305 D HN 0.402 nan 8.370 nan 0.000 0.451 306 S N -0.199 115.629 115.700 0.214 0.000 2.593 306 S HA 0.506 4.967 4.470 -0.015 0.000 0.269 306 S C 0.545 175.276 174.600 0.218 0.000 1.334 306 S CA -0.511 57.832 58.200 0.239 0.000 1.015 306 S CB 0.511 63.829 63.200 0.197 0.000 0.912 306 S HN 0.410 nan 8.310 nan 0.000 0.541 307 G N 1.378 110.289 108.800 0.184 0.000 2.539 307 G HA2 0.583 4.534 3.960 -0.015 0.000 0.258 307 G HA3 0.583 4.534 3.960 -0.015 0.000 0.258 307 G C -0.882 173.990 174.900 -0.047 0.000 1.202 307 G CA -0.506 44.534 45.100 -0.100 0.000 0.851 307 G HN 0.830 nan 8.290 nan 0.000 0.556 308 F N -1.622 118.337 119.950 0.015 0.000 2.741 308 F HA 0.596 5.114 4.527 -0.016 0.000 0.311 308 F C -1.133 174.707 175.800 0.068 0.000 1.149 308 F CA -1.772 56.233 58.000 0.008 0.000 0.930 308 F CB 1.114 40.114 39.000 0.000 0.000 1.312 308 F HN 0.400 nan 8.300 nan 0.000 0.450 309 V N 1.496 121.630 119.914 0.367 0.000 2.370 309 V HA 0.471 4.582 4.120 -0.015 0.000 0.283 309 V C -0.640 175.633 176.094 0.298 0.000 1.023 309 V CA -0.493 61.972 62.300 0.276 0.000 0.857 309 V CB 1.196 33.083 31.823 0.106 0.000 0.985 309 V HN 0.761 nan 8.190 nan 0.000 0.443 310 E N 4.992 125.419 120.200 0.378 0.000 2.210 310 E HA 0.589 4.930 4.350 -0.015 0.000 0.266 310 E C -1.338 175.473 176.600 0.352 0.000 0.883 310 E CA -0.707 55.911 56.400 0.363 0.000 0.761 310 E CB 2.643 32.673 29.700 0.550 0.000 1.156 310 E HN 0.518 nan 8.360 nan 0.000 0.412 311 L N 3.492 124.885 121.223 0.284 0.000 2.287 311 L HA 0.457 4.788 4.340 -0.015 0.000 0.287 311 L C -0.708 176.559 176.870 0.661 0.000 1.022 311 L CA -0.749 54.294 54.840 0.338 0.000 0.814 311 L CB 0.424 42.504 42.059 0.036 0.000 1.217 311 L HN 0.385 nan 8.230 nan 0.000 0.420 312 F N 0.759 120.830 119.950 0.202 0.000 2.379 312 F HA 0.307 4.825 4.527 -0.016 0.000 0.332 312 F C 0.884 176.474 175.800 -0.350 0.000 1.096 312 F CA -0.950 57.032 58.000 -0.030 0.000 1.105 312 F CB 1.773 40.740 39.000 -0.054 0.000 1.189 312 F HN 0.417 nan 8.300 nan 0.000 0.515 313 S N 3.946 119.072 115.700 -0.957 0.000 2.545 313 S HA 0.494 4.955 4.470 -0.015 0.000 0.275 313 S C -2.584 171.713 174.600 -0.505 0.000 1.299 313 S CA -1.300 55.962 58.200 -1.563 0.000 1.048 313 S CB 0.587 62.735 63.200 -1.753 0.000 0.938 313 S HN 0.377 nan 8.310 nan 0.000 0.496 314 P HA 0.090 nan 4.420 nan 0.000 0.268 314 P C 1.065 178.352 177.300 -0.021 0.000 1.205 314 P CA -0.222 62.851 63.100 -0.044 0.000 0.771 314 P CB 0.600 32.333 31.700 0.056 0.000 0.858 315 T N -2.481 112.072 114.554 -0.001 0.000 3.023 315 T HA -0.116 4.225 4.350 -0.015 0.000 0.266 315 T C 1.336 176.050 174.700 0.024 0.000 1.093 315 T CA 0.870 62.974 62.100 0.006 0.000 1.129 315 T CB -0.455 68.415 68.868 0.004 0.000 0.899 315 T HN 0.267 nan 8.240 nan 0.000 0.491 316 D N 1.718 122.138 120.400 0.033 0.000 2.224 316 D HA 0.004 4.634 4.640 -0.015 0.000 0.205 316 D C 0.760 177.088 176.300 0.048 0.000 0.965 316 D CA 0.602 54.625 54.000 0.038 0.000 0.852 316 D CB 0.069 40.895 40.800 0.043 0.000 0.947 316 D HN 0.729 nan 8.370 nan 0.000 0.494 317 E N -0.279 119.965 120.200 0.073 0.000 2.183 317 E HA 0.342 4.683 4.350 -0.015 0.000 0.271 317 E C -1.058 175.593 176.600 0.084 0.000 0.919 317 E CA -0.720 55.731 56.400 0.085 0.000 0.781 317 E CB 2.010 31.813 29.700 0.171 0.000 1.140 317 E HN -0.263 nan 8.360 nan 0.000 0.402 318 V N 5.454 125.362 119.914 -0.010 0.000 2.432 318 V HA 0.238 4.349 4.120 -0.015 0.000 0.271 318 V C 0.011 176.026 176.094 -0.131 0.000 1.046 318 V CA -0.033 62.260 62.300 -0.012 0.000 0.945 318 V CB 0.596 32.405 31.823 -0.023 0.000 0.992 318 V HN 0.646 nan 8.190 nan 0.000 0.471 319 H N 2.075 121.188 119.070 0.073 0.000 2.949 319 H HA 0.673 5.220 4.556 -0.015 0.000 0.356 319 H C -0.089 175.219 175.328 -0.032 0.000 1.212 319 H CA -0.234 55.837 56.048 0.039 0.000 1.136 319 H CB 2.658 32.449 29.762 0.050 0.000 1.869 319 H HN 0.730 nan 8.280 nan 0.000 0.556 320 T N -2.421 112.109 114.554 -0.040 0.000 2.773 320 T HA 0.326 4.667 4.350 -0.015 0.000 0.278 320 T C 1.192 175.424 174.700 -0.779 0.000 1.011 320 T CA -0.871 61.041 62.100 -0.314 0.000 1.014 320 T CB 2.549 71.326 68.868 -0.151 0.000 1.293 320 T HN 0.532 nan 8.240 nan 0.000 0.554 321 R N 0.355 120.296 120.500 -0.930 0.000 2.096 321 R HA -0.115 4.216 4.340 -0.015 0.000 0.229 321 R C 2.467 178.535 176.300 -0.387 0.000 1.134 321 R CA 2.215 57.773 56.100 -0.903 0.000 0.917 321 R CB -1.002 28.975 30.300 -0.539 0.000 0.832 321 R HN 0.701 nan 8.270 nan 0.000 0.430 322 Q N -0.194 119.470 119.800 -0.228 0.000 2.291 322 Q HA -0.066 4.265 4.340 -0.015 0.000 0.206 322 Q C 1.992 177.953 176.000 -0.065 0.000 0.976 322 Q CA 1.839 57.573 55.803 -0.115 0.000 0.875 322 Q CB -0.270 28.421 28.738 -0.079 0.000 0.927 322 Q HN 0.404 nan 8.270 nan 0.000 0.450 323 S N -1.138 114.537 115.700 -0.041 0.000 2.406 323 S HA -0.099 4.362 4.470 -0.015 0.000 0.228 323 S C 1.384 176.121 174.600 0.228 0.000 1.020 323 S CA 0.807 59.074 58.200 0.112 0.000 0.965 323 S CB -0.445 62.862 63.200 0.178 0.000 0.798 323 S HN 0.730 nan 8.310 nan 0.000 0.488 324 W N 1.819 123.032 121.300 -0.146 0.000 2.494 324 W HA 0.035 4.686 4.660 -0.015 0.000 0.286 324 W C 2.114 178.537 176.519 -0.159 0.000 1.218 324 W CA 0.960 58.144 57.345 -0.269 0.000 1.313 324 W CB -0.195 29.059 29.460 -0.344 0.000 1.105 324 W HN 0.316 nan 8.180 nan 0.000 0.561 325 K N 0.586 120.907 120.400 -0.131 0.000 2.063 325 K HA -0.246 4.065 4.320 -0.015 0.000 0.208 325 K C 2.108 178.586 176.600 -0.203 0.000 1.048 325 K CA 1.791 57.966 56.287 -0.188 0.000 0.928 325 K CB -0.326 32.117 32.500 -0.096 0.000 0.713 325 K HN 0.138 nan 8.250 nan 0.000 0.442 326 Q N -0.230 119.491 119.800 -0.131 0.000 2.079 326 Q HA -0.126 4.205 4.340 -0.015 0.000 0.200 326 Q C 2.192 178.109 176.000 -0.137 0.000 0.974 326 Q CA 1.379 57.123 55.803 -0.099 0.000 0.840 326 Q CB -0.182 28.531 28.738 -0.042 0.000 0.898 326 Q HN 0.439 nan 8.270 nan 0.000 0.430 327 A N 0.568 123.276 122.820 -0.186 0.000 1.978 327 A HA -0.122 4.189 4.320 -0.015 0.000 0.220 327 A C 2.345 179.719 177.584 -0.351 0.000 1.170 327 A CA 1.389 53.285 52.037 -0.234 0.000 0.636 327 A CB -0.448 18.390 19.000 -0.270 0.000 0.810 327 A HN 0.200 nan 8.150 nan 0.000 0.448 328 V N -0.145 119.475 119.914 -0.490 0.000 2.379 328 V HA -0.166 3.945 4.120 -0.015 0.000 0.243 328 V C 2.223 178.207 176.094 -0.183 0.000 1.035 328 V CA 1.790 63.855 62.300 -0.392 0.000 1.035 328 V CB -0.770 30.753 31.823 -0.499 0.000 0.673 328 V HN 0.606 nan 8.190 nan 0.000 0.457 329 E N 1.121 121.225 120.200 -0.160 0.000 2.265 329 E HA -0.158 4.183 4.350 -0.015 0.000 0.196 329 E C 2.175 178.738 176.600 -0.061 0.000 0.996 329 E CA 1.416 57.763 56.400 -0.089 0.000 0.832 329 E CB -0.203 29.451 29.700 -0.076 0.000 0.756 329 E HN 0.736 nan 8.360 nan 0.000 0.491 330 S N 0.326 115.983 115.700 -0.072 0.000 2.555 330 S HA -0.008 4.453 4.470 -0.015 0.000 0.230 330 S C 1.571 176.153 174.600 -0.031 0.000 0.978 330 S CA 0.547 58.719 58.200 -0.045 0.000 0.934 330 S CB 0.149 63.323 63.200 -0.044 0.000 0.766 330 S HN 0.138 nan 8.310 nan 0.000 0.533 331 K N 0.101 120.486 120.400 -0.025 0.000 2.380 331 K HA 0.402 4.713 4.320 -0.015 0.000 0.200 331 K C 1.653 178.268 176.600 0.024 0.000 1.201 331 K CA 0.210 56.497 56.287 0.001 0.000 0.916 331 K CB 0.021 32.539 32.500 0.029 0.000 1.187 331 K HN 0.247 nan 8.250 nan 0.000 0.498 332 L N 0.205 121.447 121.223 0.031 0.000 2.202 332 L HA 0.184 4.515 4.340 -0.015 0.000 0.205 332 L C 0.918 177.795 176.870 0.011 0.000 1.083 332 L CA 0.455 55.318 54.840 0.037 0.000 0.790 332 L CB 0.080 42.158 42.059 0.032 0.000 0.942 332 L HN 0.310 nan 8.230 nan 0.000 0.452 333 G N 0.436 109.231 108.800 -0.007 0.000 2.357 333 G HA2 -0.038 3.913 3.960 -0.015 0.000 0.643 333 G HA3 -0.038 3.913 3.960 -0.015 0.000 0.643 333 G C -1.159 173.730 174.900 -0.018 0.000 1.358 333 G CA -1.103 43.992 45.100 -0.009 0.000 0.986 333 G HN 0.078 nan 8.290 nan 0.000 0.620 334 R N 0.469 120.960 120.500 -0.015 0.000 2.442 334 R HA 0.532 4.863 4.340 -0.015 0.000 0.291 334 R C 1.227 177.519 176.300 -0.013 0.000 1.069 334 R CA 0.212 56.301 56.100 -0.017 0.000 1.022 334 R CB 0.204 30.496 30.300 -0.013 0.000 0.976 334 R HN 2.627 nan 8.270 nan 0.000 0.443 335 G N 1.328 110.118 108.800 -0.017 0.000 2.162 335 G HA2 -0.318 3.633 3.960 -0.015 0.000 0.260 335 G HA3 -0.318 3.633 3.960 -0.015 0.000 0.260 335 G C 0.570 175.463 174.900 -0.012 0.000 0.976 335 G CA 0.209 45.302 45.100 -0.012 0.000 0.655 335 G HN 0.657 nan 8.290 nan 0.000 0.533 336 c N 0.783 119.372 118.600 -0.019 0.000 2.696 336 c HA 0.701 5.262 4.570 -0.015 0.000 0.264 336 c C 1.654 175.725 174.090 -0.032 0.000 1.288 336 c CA 0.663 56.981 56.329 -0.018 0.000 1.717 336 c CB -0.849 41.653 42.510 -0.014 0.000 1.893 336 c HN 1.078 nan 8.230 nan 0.000 0.577 337 A N 0.751 123.546 122.820 -0.042 0.000 2.330 337 A HA 0.628 4.939 4.320 -0.015 0.000 0.313 337 A C -0.472 177.094 177.584 -0.029 0.000 1.124 337 A CA -0.214 51.791 52.037 -0.053 0.000 0.774 337 A CB 0.646 19.585 19.000 -0.101 0.000 1.198 337 A HN 0.330 nan 8.150 nan 0.000 0.465 338 Q N 0.762 120.555 119.800 -0.011 0.000 2.368 338 Q HA 0.251 4.582 4.340 -0.015 0.000 0.237 338 Q C 0.054 176.073 176.000 0.032 0.000 0.987 338 Q CA 0.172 55.982 55.803 0.012 0.000 0.896 338 Q CB 0.502 29.249 28.738 0.016 0.000 1.241 338 Q HN 0.735 nan 8.270 nan 0.000 0.485 339 T N 3.983 118.568 114.554 0.051 0.000 2.831 339 T HA 0.119 4.460 4.350 -0.015 0.000 0.291 339 T C -2.117 172.666 174.700 0.138 0.000 0.981 339 T CA -0.655 61.489 62.100 0.072 0.000 1.174 339 T CB -0.142 68.776 68.868 0.083 0.000 0.929 339 T HN 0.271 nan 8.240 nan 0.000 0.532 340 P HA 0.258 nan 4.420 nan 0.000 0.272 340 P C -0.981 176.529 177.300 0.350 0.000 1.223 340 P CA -0.336 62.877 63.100 0.187 0.000 0.784 340 P CB 0.297 32.099 31.700 0.169 0.000 0.923 341 Y N -0.083 120.383 120.300 0.277 0.000 2.576 341 Y HA 0.805 5.346 4.550 -0.015 0.000 0.346 341 Y C -0.098 175.881 175.900 0.131 0.000 1.018 341 Y CA -1.912 56.347 58.100 0.265 0.000 1.050 341 Y CB 0.385 38.922 38.460 0.128 0.000 1.280 341 Y HN 0.488 nan 8.280 nan 0.000 0.474 351 A N 2.100 124.570 122.820 -0.584 0.000 2.304 351 A HA 0.949 5.260 4.320 -0.015 0.000 0.314 351 A C -0.654 176.756 177.584 -0.290 0.000 1.187 351 A CA -0.483 51.094 52.037 -0.767 0.000 0.810 351 A CB 0.825 19.066 19.000 -1.266 0.000 1.183 351 A HN 1.022 nan 8.150 nan 0.000 0.487 352 A N 2.964 125.824 122.820 0.066 0.000 2.258 352 A HA 0.658 4.969 4.320 -0.015 0.000 0.316 352 A C 0.173 177.790 177.584 0.054 0.000 1.279 352 A CA -0.598 51.497 52.037 0.097 0.000 0.876 352 A CB 0.368 19.424 19.000 0.093 0.000 1.170 352 A HN 0.868 nan 8.150 nan 0.000 0.520 353 R N 2.918 123.436 120.500 0.030 0.000 2.254 353 R HA 0.469 4.800 4.340 -0.015 0.000 0.318 353 R C -0.778 175.520 176.300 -0.004 0.000 1.031 353 R CA -0.405 55.700 56.100 0.008 0.000 0.905 353 R CB 0.789 31.039 30.300 -0.084 0.000 1.050 353 R HN 0.506 nan 8.270 nan 0.000 0.456 354 V N 4.325 124.244 119.914 0.009 0.000 2.585 354 V HA -0.020 4.091 4.120 -0.015 0.000 0.296 354 V C 0.482 176.572 176.094 -0.006 0.000 1.035 354 V CA 0.146 62.441 62.300 -0.010 0.000 1.084 354 V CB 1.142 32.959 31.823 -0.010 0.000 0.953 354 V HN 0.847 nan 8.190 nan 0.000 0.483 355 T N 4.637 119.185 114.554 -0.011 0.000 2.905 355 T HA -0.032 4.309 4.350 -0.015 0.000 0.299 355 T C 0.575 175.275 174.700 -0.000 0.000 1.024 355 T CA 0.131 62.229 62.100 -0.004 0.000 1.151 355 T CB 0.129 68.995 68.868 -0.003 0.000 0.987 355 T HN 0.755 nan 8.240 nan 0.000 0.535 356 Q N 3.084 122.888 119.800 0.007 0.000 2.903 356 Q HA 0.118 4.449 4.340 -0.015 0.000 0.243 356 Q C -0.403 175.612 176.000 0.025 0.000 1.366 356 Q CA 0.817 56.629 55.803 0.015 0.000 0.898 356 Q CB -0.420 28.337 28.738 0.031 0.000 1.718 356 Q HN 0.483 nan 8.270 nan 0.000 0.557 357 K N 2.344 122.757 120.400 0.021 0.000 2.687 357 K HA 0.118 4.429 4.320 -0.015 0.000 0.249 357 K C -0.483 176.153 176.600 0.059 0.000 0.994 357 K CA -0.494 55.819 56.287 0.042 0.000 0.913 357 K CB 0.984 33.503 32.500 0.031 0.000 1.202 357 K HN 0.288 nan 8.250 nan 0.000 0.460 358 D N 1.707 122.175 120.400 0.114 0.000 2.345 358 D HA -0.348 4.282 4.640 -0.015 0.000 0.190 358 D C 1.634 178.010 176.300 0.127 0.000 1.024 358 D CA 2.276 56.387 54.000 0.186 0.000 0.893 358 D CB 0.086 41.001 40.800 0.191 0.000 0.907 358 D HN 0.644 nan 8.370 nan 0.000 0.452 359 A N 0.007 122.876 122.820 0.082 0.000 1.851 359 A HA -0.244 4.067 4.320 -0.015 0.000 0.216 359 A C 2.490 180.107 177.584 0.055 0.000 1.195 359 A CA 1.775 53.850 52.037 0.063 0.000 0.622 359 A CB -1.088 17.938 19.000 0.044 0.000 0.831 359 A HN 0.458 nan 8.150 nan 0.000 0.444 360 c N -0.723 117.901 118.600 0.040 0.000 2.429 360 c HA -0.043 4.518 4.570 -0.015 0.000 0.277 360 c C 2.648 176.757 174.090 0.031 0.000 1.262 360 c CA 0.961 57.308 56.329 0.029 0.000 1.733 360 c CB -1.605 40.912 42.510 0.013 0.000 2.010 360 c HN 0.613 nan 8.230 nan 0.000 0.483 361 L N 0.682 121.915 121.223 0.016 0.000 2.131 361 L HA -0.169 4.162 4.340 -0.015 0.000 0.210 361 L C 2.203 179.110 176.870 0.062 0.000 1.092 361 L CA 1.396 56.225 54.840 -0.019 0.000 0.759 361 L CB -0.713 41.241 42.059 -0.176 0.000 0.903 361 L HN 0.388 nan 8.230 nan 0.000 0.435 362 D N 0.130 120.593 120.400 0.105 0.000 2.224 362 D HA -0.121 4.510 4.640 -0.015 0.000 0.205 362 D C 2.080 178.434 176.300 0.090 0.000 0.965 362 D CA 0.981 55.052 54.000 0.119 0.000 0.852 362 D CB 0.122 40.989 40.800 0.111 0.000 0.947 362 D HN 0.401 nan 8.370 nan 0.000 0.494 363 K N 0.762 121.208 120.400 0.077 0.000 2.116 363 K HA 0.089 4.400 4.320 -0.015 0.000 0.203 363 K C 2.159 178.826 176.600 0.111 0.000 1.052 363 K CA 0.751 57.082 56.287 0.075 0.000 0.952 363 K CB 0.086 32.623 32.500 0.060 0.000 0.729 363 K HN -0.052 nan 8.250 nan 0.000 0.446 364 A N 2.219 125.115 122.820 0.128 0.000 1.972 364 A HA -0.177 4.134 4.320 -0.015 0.000 0.219 364 A C 1.820 179.538 177.584 0.222 0.000 1.169 364 A CA 1.411 53.574 52.037 0.210 0.000 0.635 364 A CB -0.250 18.810 19.000 0.100 0.000 0.810 364 A HN 0.191 nan 8.150 nan 0.000 0.446 365 K N -0.276 120.210 120.400 0.142 0.000 2.062 365 K HA 0.035 4.346 4.320 -0.015 0.000 0.205 365 K C 1.758 178.417 176.600 0.099 0.000 1.051 365 K CA 1.219 57.581 56.287 0.125 0.000 0.941 365 K CB -0.347 32.223 32.500 0.117 0.000 0.719 365 K HN 0.471 nan 8.250 nan 0.000 0.440 366 L N 0.831 122.101 121.223 0.078 0.000 2.093 366 L HA -0.127 4.204 4.340 -0.015 0.000 0.208 366 L C 2.521 179.391 176.870 0.000 0.000 1.085 366 L CA 1.002 55.865 54.840 0.038 0.000 0.755 366 L CB -0.279 41.798 42.059 0.030 0.000 0.904 366 L HN 0.176 nan 8.230 nan 0.000 0.435 367 E N -0.427 119.768 120.200 -0.008 0.000 2.075 367 E HA -0.084 4.257 4.350 -0.015 0.000 0.190 367 E C 1.873 178.292 176.600 -0.301 0.000 0.969 367 E CA 1.244 57.530 56.400 -0.189 0.000 0.815 367 E CB 0.178 29.702 29.700 -0.293 0.000 0.776 367 E HN 0.490 nan 8.360 nan 0.000 0.457 368 Y N -0.806 119.501 120.300 0.012 0.000 2.458 368 Y HA 0.291 4.832 4.550 -0.015 0.000 0.254 368 Y C 1.333 177.236 175.900 0.005 0.000 1.120 368 Y CA 0.393 58.499 58.100 0.011 0.000 1.282 368 Y CB 0.730 39.202 38.460 0.020 0.000 1.109 368 Y HN 0.098 nan 8.280 nan 0.000 0.526 369 G N 1.596 110.482 108.800 0.143 0.000 2.246 369 G HA2 -0.280 3.671 3.960 -0.015 0.000 0.273 369 G HA3 -0.280 3.671 3.960 -0.015 0.000 0.273 369 G C -0.262 174.695 174.900 0.095 0.000 1.055 369 G CA 0.358 45.513 45.100 0.091 0.000 0.851 369 G HN 0.343 nan 8.290 nan 0.000 0.500 370 I N -0.975 119.667 120.570 0.120 0.000 2.689 370 I HA 0.662 4.823 4.170 -0.015 0.000 0.299 370 I C -0.006 176.177 176.117 0.111 0.000 1.059 370 I CA -0.985 60.375 61.300 0.100 0.000 1.055 370 I CB 2.265 40.310 38.000 0.074 0.000 1.243 370 I HN 0.154 nan 8.210 nan 0.000 0.425 371 E N 4.066 124.340 120.200 0.124 0.000 2.416 371 E HA 0.445 4.785 4.350 -0.015 0.000 0.273 371 E C -2.692 173.968 176.600 0.101 0.000 0.935 371 E CA -1.996 54.473 56.400 0.115 0.000 0.784 371 E CB 2.207 32.011 29.700 0.173 0.000 1.301 371 E HN 0.252 nan 8.360 nan 0.000 0.454 372 P HA 0.076 nan 4.420 nan 0.000 0.268 372 P C -0.304 177.028 177.300 0.053 0.000 1.205 372 P CA 0.091 63.198 63.100 0.011 0.000 0.771 372 P CB 0.624 32.267 31.700 -0.096 0.000 0.858 373 G N 1.274 110.045 108.800 -0.048 0.000 2.525 373 G HA2 0.604 4.555 3.960 -0.015 0.000 0.287 373 G HA3 0.604 4.555 3.960 -0.015 0.000 0.287 373 G C -0.619 174.187 174.900 -0.157 0.000 1.350 373 G CA -0.242 44.778 45.100 -0.134 0.000 1.039 373 G HN 0.648 nan 8.290 nan 0.000 0.513 374 S N -2.400 113.091 115.700 -0.348 0.000 2.655 374 S HA 0.664 5.125 4.470 -0.015 0.000 0.266 374 S C -1.573 172.567 174.600 -0.767 0.000 1.149 374 S CA -0.900 56.990 58.200 -0.517 0.000 0.818 374 S CB 1.054 64.170 63.200 -0.139 0.000 1.130 374 S HN 0.457 nan 8.310 nan 0.000 0.476 375 F N 0.023 119.547 119.950 -0.709 0.000 2.579 375 F HA 0.778 5.296 4.527 -0.015 0.000 0.324 375 F C 1.327 177.027 175.800 -0.166 0.000 1.058 375 F CA 0.112 57.881 58.000 -0.386 0.000 0.944 375 F CB 2.063 40.822 39.000 -0.401 0.000 1.245 375 F HN 0.962 nan 8.300 nan 0.000 0.477 376 G N 0.041 108.896 108.800 0.092 0.000 2.832 376 G HA2 0.165 4.116 3.960 -0.015 0.000 0.187 376 G HA3 0.165 4.116 3.960 -0.015 0.000 0.187 376 G C -0.406 174.544 174.900 0.083 0.000 1.817 376 G CA 0.010 45.151 45.100 0.068 0.000 0.896 376 G HN 0.463 nan 8.290 nan 0.000 0.453 377 T N 0.544 115.136 114.554 0.063 0.000 2.767 377 T HA 0.532 4.873 4.350 -0.015 0.000 0.288 377 T C -0.757 173.948 174.700 0.009 0.000 0.963 377 T CA -0.124 62.000 62.100 0.041 0.000 1.019 377 T CB 1.683 70.579 68.868 0.047 0.000 0.923 377 T HN 0.155 nan 8.240 nan 0.000 0.468 378 V N 4.787 124.671 119.914 -0.050 0.000 2.525 378 V HA 0.498 4.609 4.120 -0.015 0.000 0.299 378 V C -0.341 175.684 176.094 -0.115 0.000 1.034 378 V CA -0.916 61.293 62.300 -0.151 0.000 0.863 378 V CB 1.852 33.395 31.823 -0.466 0.000 0.999 378 V HN 0.753 nan 8.190 nan 0.000 0.423 379 K N 3.514 123.898 120.400 -0.026 0.000 2.443 379 K HA 0.809 5.120 4.320 -0.015 0.000 0.252 379 K C -1.584 175.021 176.600 0.007 0.000 0.933 379 K CA -0.778 55.498 56.287 -0.018 0.000 0.792 379 K CB 2.938 35.483 32.500 0.074 0.000 1.185 379 K HN 0.408 nan 8.250 nan 0.000 0.425 380 V N 3.947 123.804 119.914 -0.095 0.000 2.443 380 V HA 0.451 4.562 4.120 -0.015 0.000 0.293 380 V C -1.191 174.908 176.094 0.008 0.000 1.021 380 V CA -0.838 61.490 62.300 0.047 0.000 0.848 380 V CB 0.608 32.462 31.823 0.052 0.000 0.998 380 V HN 0.560 nan 8.190 nan 0.000 0.424 381 F N 2.895 122.958 119.950 0.188 0.000 2.444 381 F HA 0.610 5.127 4.527 -0.016 0.000 0.342 381 F C 0.245 176.109 175.800 0.106 0.000 1.121 381 F CA -0.852 57.249 58.000 0.168 0.000 0.997 381 F CB 1.330 40.370 39.000 0.067 0.000 1.130 381 F HN 0.555 nan 8.300 nan 0.000 0.454 382 D N 1.901 122.458 120.400 0.262 0.000 4.248 382 D HA -0.103 4.528 4.640 -0.015 0.000 0.248 382 D C -1.218 175.143 176.300 0.102 0.000 1.056 382 D CA 0.221 54.314 54.000 0.155 0.000 1.191 382 D CB -0.821 40.060 40.800 0.136 0.000 0.870 382 D HN 0.213 nan 8.370 nan 0.000 0.410 383 V N 2.050 122.005 119.914 0.067 0.000 2.448 383 V HA 0.622 4.732 4.120 -0.015 0.000 0.295 383 V C 0.530 176.636 176.094 0.019 0.000 1.025 383 V CA -0.188 62.132 62.300 0.034 0.000 0.859 383 V CB 2.335 34.165 31.823 0.012 0.000 0.988 383 V HN 0.427 nan 8.190 nan 0.000 0.431 384 T N 4.068 118.633 114.554 0.019 0.000 2.890 384 T HA 0.701 5.042 4.350 -0.015 0.000 0.295 384 T C -0.264 174.460 174.700 0.041 0.000 0.993 384 T CA -0.331 61.784 62.100 0.024 0.000 0.979 384 T CB 1.549 70.433 68.868 0.027 0.000 0.967 384 T HN 0.886 nan 8.240 nan 0.000 0.441 385 A N 3.495 126.357 122.820 0.070 0.000 2.304 385 A HA 0.761 5.072 4.320 -0.015 0.000 0.314 385 A C -0.038 177.728 177.584 0.304 0.000 1.187 385 A CA -0.838 51.295 52.037 0.159 0.000 0.810 385 A CB 0.827 19.929 19.000 0.169 0.000 1.183 385 A HN 0.773 nan 8.150 nan 0.000 0.487 386 R N 2.884 123.516 120.500 0.221 0.000 2.346 386 R HA 0.476 4.807 4.340 -0.015 0.000 0.311 386 R C -1.001 175.348 176.300 0.083 0.000 0.983 386 R CA -0.544 55.671 56.100 0.192 0.000 0.880 386 R CB 0.635 30.985 30.300 0.083 0.000 1.100 386 R HN 0.638 nan 8.270 nan 0.000 0.453 387 F N 2.671 122.473 119.950 -0.247 0.000 2.496 387 F HA 0.423 4.945 4.527 -0.009 0.000 0.344 387 F C 0.383 175.929 175.800 -0.424 0.000 1.155 387 F CA 1.463 59.059 58.000 -0.674 0.000 1.302 387 F CB 0.989 39.454 39.000 -0.892 0.000 1.159 387 F HN 0.652 nan 8.300 nan 0.000 0.595 388 G N 3.484 111.446 108.800 -1.396 0.000 2.623 388 G HA2 0.296 4.247 3.960 -0.015 0.000 0.290 388 G HA3 0.296 4.247 3.960 -0.015 0.000 0.290 388 G C -1.599 172.557 174.900 -1.240 0.000 1.437 388 G CA -0.623 43.881 45.100 -0.993 0.000 0.798 388 G HN 0.538 nan 8.290 nan 0.000 0.488 389 Y N -0.139 119.888 120.300 -0.455 0.000 2.458 389 Y HA 0.293 4.831 4.550 -0.019 0.000 0.256 389 Y C 1.465 177.263 175.900 -0.170 0.000 1.159 389 Y CA -0.372 57.550 58.100 -0.296 0.000 1.261 389 Y CB 0.743 39.115 38.460 -0.147 0.000 1.119 389 Y HN 0.313 nan 8.280 nan 0.000 0.524 390 N N 0.832 119.494 118.700 -0.063 0.000 2.598 390 N HA 0.354 5.085 4.740 -0.015 0.000 0.309 390 N C -0.330 175.157 175.510 -0.038 0.000 1.645 390 N CA 0.032 53.071 53.050 -0.020 0.000 0.936 390 N CB 0.733 39.217 38.487 -0.006 0.000 1.323 390 N HN 0.058 nan 8.380 nan 0.000 0.497 391 A N 0.232 123.026 122.820 -0.043 0.000 2.286 391 A HA 0.355 4.666 4.320 -0.015 0.000 0.286 391 A C -0.020 177.574 177.584 0.016 0.000 1.097 391 A CA -0.318 51.705 52.037 -0.024 0.000 0.821 391 A CB 0.743 19.726 19.000 -0.027 0.000 1.076 391 A HN 0.085 nan 8.150 nan 0.000 0.490 392 D N 0.574 120.979 120.400 0.009 0.000 2.264 392 D HA 0.560 5.191 4.640 -0.015 0.000 0.250 392 D C -0.516 175.802 176.300 0.029 0.000 1.113 392 D CA 0.554 54.562 54.000 0.012 0.000 0.871 392 D CB 0.991 41.801 40.800 0.017 0.000 1.167 392 D HN 0.378 nan 8.370 nan 0.000 0.447 393 L N 1.910 123.160 121.223 0.045 0.000 2.388 393 L HA 0.441 4.772 4.340 -0.015 0.000 0.264 393 L C 0.127 177.033 176.870 0.060 0.000 0.998 393 L CA -1.094 53.783 54.840 0.062 0.000 0.817 393 L CB 1.969 44.098 42.059 0.117 0.000 1.338 393 L HN -0.047 nan 8.230 nan 0.000 0.414 394 K N 1.047 121.461 120.400 0.023 0.000 2.095 394 K HA 0.257 4.568 4.320 -0.015 0.000 0.252 394 K C 0.346 176.912 176.600 -0.057 0.000 0.977 394 K CA -0.552 55.742 56.287 0.010 0.000 0.900 394 K CB 1.837 34.330 32.500 -0.012 0.000 1.060 394 K HN 0.588 nan 8.250 nan 0.000 0.449 395 Q N 0.797 120.548 119.800 -0.081 0.000 2.084 395 Q HA -0.179 4.151 4.340 -0.015 0.000 0.202 395 Q C 0.006 175.793 176.000 -0.354 0.000 0.978 395 Q CA 1.853 57.440 55.803 -0.360 0.000 0.844 395 Q CB 0.152 28.695 28.738 -0.326 0.000 0.898 395 Q HN 0.494 nan 8.270 nan 0.000 0.426 396 D N -0.248 120.039 120.400 -0.187 0.000 2.371 396 D HA -0.083 4.548 4.640 -0.015 0.000 0.234 396 D C 0.810 177.066 176.300 -0.073 0.000 1.049 396 D CA 0.640 54.567 54.000 -0.122 0.000 0.907 396 D CB 0.213 40.973 40.800 -0.067 0.000 0.891 396 D HN 0.348 nan 8.370 nan 0.000 0.531 397 Q N -0.883 118.871 119.800 -0.077 0.000 2.316 397 Q HA 0.228 4.558 4.340 -0.015 0.000 0.235 397 Q C 1.726 177.683 176.000 -0.072 0.000 0.863 397 Q CA -0.102 55.723 55.803 0.037 0.000 0.939 397 Q CB 0.638 29.391 28.738 0.025 0.000 1.108 397 Q HN 0.277 nan 8.270 nan 0.000 0.522 398 L N 1.069 122.204 121.223 -0.146 0.000 2.191 398 L HA -0.174 4.157 4.340 -0.015 0.000 0.212 398 L C 1.009 177.884 176.870 0.008 0.000 1.103 398 L CA 0.809 55.623 54.840 -0.044 0.000 0.769 398 L CB -0.245 41.753 42.059 -0.101 0.000 0.908 398 L HN 0.166 nan 8.230 nan 0.000 0.438 399 D N -0.903 119.404 120.400 -0.154 0.000 2.348 399 D HA -0.141 4.490 4.640 -0.015 0.000 0.216 399 D C 1.532 177.684 176.300 -0.246 0.000 0.970 399 D CA 0.932 54.820 54.000 -0.187 0.000 0.889 399 D CB -0.055 40.576 40.800 -0.281 0.000 0.912 399 D HN 0.336 nan 8.370 nan 0.000 0.524 400 Y N -0.949 119.316 120.300 -0.059 0.000 2.529 400 Y HA 0.070 4.610 4.550 -0.016 0.000 0.290 400 Y C 1.265 177.197 175.900 0.054 0.000 1.177 400 Y CA -0.082 57.993 58.100 -0.041 0.000 1.305 400 Y CB -0.422 37.900 38.460 -0.230 0.000 1.047 400 Y HN -0.076 nan 8.280 nan 0.000 0.522 401 F N -0.723 119.347 119.950 0.199 0.000 2.789 401 F HA -0.057 4.459 4.527 -0.017 0.000 0.300 401 F C 2.405 178.271 175.800 0.109 0.000 1.132 401 F CA 0.404 58.499 58.000 0.158 0.000 1.404 401 F CB -0.609 38.452 39.000 0.102 0.000 1.114 401 F HN 0.045 nan 8.300 nan 0.000 0.584 402 S N -0.809 115.041 115.700 0.250 0.000 2.420 402 S HA -0.242 4.219 4.470 -0.015 0.000 0.237 402 S C 2.106 176.778 174.600 0.119 0.000 1.023 402 S CA 1.790 60.081 58.200 0.151 0.000 0.991 402 S CB -1.228 62.031 63.200 0.100 0.000 0.792 402 S HN 0.504 nan 8.310 nan 0.000 0.488 403 T N 0.209 114.834 114.554 0.117 0.000 2.814 403 T HA 0.026 4.367 4.350 -0.015 0.000 0.254 403 T C 2.091 176.809 174.700 0.030 0.000 1.037 403 T CA 1.219 63.336 62.100 0.029 0.000 1.143 403 T CB -0.891 67.913 68.868 -0.107 0.000 0.866 403 T HN 0.641 nan 8.240 nan 0.000 0.431 404 S N 0.441 116.181 115.700 0.067 0.000 2.502 404 S HA 0.247 4.708 4.470 -0.015 0.000 0.215 404 S C 0.865 175.534 174.600 0.114 0.000 1.009 404 S CA -0.193 58.053 58.200 0.077 0.000 0.908 404 S CB -0.296 62.952 63.200 0.080 0.000 0.801 404 S HN 0.440 nan 8.310 nan 0.000 0.505 405 N N 1.922 120.723 118.700 0.169 0.000 2.733 405 N HA 0.370 5.101 4.740 -0.015 0.000 0.271 405 N C -2.215 173.341 175.510 0.076 0.000 1.720 405 N CA -1.982 51.128 53.050 0.100 0.000 0.803 405 N CB 1.363 39.882 38.487 0.054 0.000 1.208 405 N HN 0.048 nan 8.380 nan 0.000 0.498 406 P HA -0.101 nan 4.420 nan 0.000 0.221 406 P C 0.705 178.015 177.300 0.017 0.000 1.145 406 P CA 1.066 64.194 63.100 0.046 0.000 0.795 406 P CB 0.286 32.005 31.700 0.033 0.000 0.775 407 M N -1.634 117.964 119.600 -0.004 0.000 2.419 407 M HA 0.142 4.613 4.480 -0.015 0.000 0.252 407 M C 0.475 176.746 176.300 -0.048 0.000 1.143 407 M CA -0.238 55.049 55.300 -0.020 0.000 0.985 407 M CB -0.540 32.048 32.600 -0.019 0.000 1.489 407 M HN -0.108 nan 8.290 nan 0.000 0.484 408 c N 3.573 122.126 118.600 -0.079 0.000 3.899 408 c HA -0.182 4.379 4.570 -0.015 0.000 0.297 408 c C 0.558 174.548 174.090 -0.166 0.000 1.371 408 c CA 0.683 56.911 56.329 -0.168 0.000 2.088 408 c CB -1.926 40.528 42.510 -0.094 0.000 1.346 408 c HN 0.478 nan 8.230 nan 0.000 0.658 409 K N 1.376 121.685 120.400 -0.151 0.000 2.237 409 K HA 0.430 4.741 4.320 -0.015 0.000 0.270 409 K C 1.106 177.632 176.600 -0.123 0.000 1.015 409 K CA -0.371 55.852 56.287 -0.107 0.000 0.949 409 K CB 0.301 32.761 32.500 -0.067 0.000 0.976 409 K HN 0.426 nan 8.250 nan 0.000 0.472 410 R N -1.585 118.859 120.500 -0.094 0.000 3.989 410 R HA -0.145 4.186 4.340 -0.015 0.000 0.377 410 R C -0.702 175.573 176.300 -0.041 0.000 1.158 410 R CA 0.435 56.491 56.100 -0.073 0.000 1.035 410 R CB -2.747 27.522 30.300 -0.050 0.000 1.557 410 R HN 0.384 nan 8.270 nan 0.000 0.551 411 V N 1.347 121.220 119.914 -0.069 0.000 2.472 411 V HA 0.577 4.687 4.120 -0.015 0.000 0.290 411 V C 1.026 177.147 176.094 0.045 0.000 1.037 411 V CA -0.287 62.002 62.300 -0.018 0.000 0.908 411 V CB 2.133 33.906 31.823 -0.083 0.000 0.985 411 V HN 0.429 nan 8.190 nan 0.000 0.454 412 c N 4.253 122.917 118.600 0.106 0.000 2.994 412 c HA 0.877 5.438 4.570 -0.015 0.000 0.304 412 c C -0.831 173.344 174.090 0.143 0.000 1.273 412 c CA -1.114 55.279 56.329 0.107 0.000 1.537 412 c CB 1.134 43.684 42.510 0.067 0.000 2.001 412 c HN 0.825 nan 8.230 nan 0.000 0.471 413 L N 2.292 123.559 121.223 0.073 0.000 2.287 413 L HA 0.707 5.038 4.340 -0.015 0.000 0.287 413 L C -2.610 174.189 176.870 -0.118 0.000 1.022 413 L CA -2.057 52.736 54.840 -0.078 0.000 0.814 413 L CB 0.904 42.932 42.059 -0.052 0.000 1.217 413 L HN 0.566 nan 8.230 nan 0.000 0.420 414 P HA 0.114 nan 4.420 nan 0.000 0.266 414 P C -0.570 176.575 177.300 -0.258 0.000 1.195 414 P CA -0.071 62.861 63.100 -0.279 0.000 0.768 414 P CB 0.339 31.734 31.700 -0.508 0.000 0.838 415 T N 0.248 114.650 114.554 -0.253 0.000 2.748 415 T HA 0.111 4.452 4.350 -0.015 0.000 0.304 415 T C 1.172 175.760 174.700 -0.188 0.000 1.041 415 T CA -0.183 61.813 62.100 -0.173 0.000 1.033 415 T CB 0.451 69.237 68.868 -0.137 0.000 0.995 415 T HN 0.109 nan 8.240 nan 0.000 0.536 416 K N 0.551 120.877 120.400 -0.124 0.000 2.147 416 K HA -0.042 4.269 4.320 -0.015 0.000 0.205 416 K C 2.311 178.830 176.600 -0.135 0.000 1.049 416 K CA 1.583 57.799 56.287 -0.118 0.000 0.936 416 K CB -0.333 32.116 32.500 -0.085 0.000 0.722 416 K HN 0.764 nan 8.250 nan 0.000 0.446 417 E N 0.408 120.533 120.200 -0.125 0.000 2.150 417 E HA -0.182 4.159 4.350 -0.015 0.000 0.193 417 E C 2.023 178.546 176.600 -0.128 0.000 0.985 417 E CA 0.985 57.324 56.400 -0.102 0.000 0.814 417 E CB -0.007 29.649 29.700 -0.073 0.000 0.752 417 E HN 0.406 nan 8.360 nan 0.000 0.466 418 Q N -0.841 118.794 119.800 -0.275 0.000 2.062 418 Q HA -0.038 4.293 4.340 -0.015 0.000 0.196 418 Q C 0.454 176.299 176.000 -0.258 0.000 0.967 418 Q CA 0.703 56.180 55.803 -0.543 0.000 0.832 418 Q CB 0.376 28.328 28.738 -1.310 0.000 0.899 418 Q HN 0.266 nan 8.270 nan 0.000 0.442 419 W N 0.564 121.603 121.300 -0.434 0.000 3.089 419 W HA 0.148 4.799 4.660 -0.014 0.000 0.333 419 W C 0.272 176.715 176.519 -0.125 0.000 1.053 419 W CA -0.238 57.004 57.345 -0.173 0.000 1.257 419 W CB 1.362 30.738 29.460 -0.140 0.000 1.281 419 W HN 0.078 nan 8.180 nan 0.000 0.427 420 S N 3.063 118.459 115.700 -0.506 0.000 2.442 420 S HA -0.111 4.350 4.470 -0.015 0.000 0.236 420 S C 0.509 174.928 174.600 -0.303 0.000 1.007 420 S CA 0.923 58.904 58.200 -0.365 0.000 0.965 420 S CB -0.029 62.967 63.200 -0.340 0.000 0.773 420 S HN 0.475 nan 8.310 nan 0.000 0.504 421 K N 2.544 122.691 120.400 -0.421 0.000 2.180 421 K HA 0.234 4.545 4.320 -0.015 0.000 0.250 421 K C -0.441 176.235 176.600 0.126 0.000 1.135 421 K CA -0.074 56.160 56.287 -0.088 0.000 1.037 421 K CB 0.402 32.907 32.500 0.008 0.000 1.624 421 K HN 0.478 nan 8.250 nan 0.000 0.382 422 Q N 0.229 120.075 119.800 0.078 0.000 2.300 422 Q HA 0.042 4.373 4.340 -0.015 0.000 0.280 422 Q C 1.013 177.135 176.000 0.204 0.000 1.033 422 Q CA 0.852 56.719 55.803 0.107 0.000 0.903 422 Q CB 0.771 29.581 28.738 0.120 0.000 1.195 422 Q HN 0.921 nan 8.270 nan 0.000 0.386 423 G N 1.977 110.777 108.800 -0.000 0.000 2.278 423 G HA2 -0.257 3.694 3.960 -0.015 0.000 0.210 423 G HA3 -0.257 3.694 3.960 -0.015 0.000 0.210 423 G C 0.751 175.651 174.900 0.001 0.000 1.000 423 G CA -0.025 45.090 45.100 0.026 0.000 0.635 423 G HN 0.606 nan 8.290 nan 0.000 0.495 424 Q N -0.685 119.125 119.800 0.016 0.000 2.311 424 Q HA 0.358 4.689 4.340 -0.015 0.000 0.203 424 Q C 0.516 176.321 176.000 -0.325 0.000 0.954 424 Q CA 1.158 56.970 55.803 0.013 0.000 0.885 424 Q CB 0.576 29.506 28.738 0.321 0.000 0.963 424 Q HN 0.616 nan 8.270 nan 0.000 0.471 425 I N -0.848 119.395 120.570 -0.544 0.000 2.692 425 I HA 0.308 4.469 4.170 -0.015 0.000 0.293 425 I C -1.855 173.933 176.117 -0.549 0.000 1.200 425 I CA -1.001 59.873 61.300 -0.709 0.000 1.036 425 I CB 1.519 38.654 38.000 -1.442 0.000 1.258 425 I HN -0.166 nan 8.210 nan 0.000 0.421 426 Y N 5.922 126.105 120.300 -0.196 0.000 2.576 426 Y HA 0.714 5.254 4.550 -0.015 0.000 0.346 426 Y C -0.576 175.310 175.900 -0.022 0.000 1.018 426 Y CA -0.789 57.265 58.100 -0.077 0.000 1.050 426 Y CB 2.024 40.450 38.460 -0.056 0.000 1.280 426 Y HN 0.318 nan 8.280 nan 0.000 0.474 427 I N 1.371 122.050 120.570 0.182 0.000 2.465 427 I HA 0.808 4.969 4.170 -0.015 0.000 0.291 427 I C 0.165 176.363 176.117 0.134 0.000 1.014 427 I CA -0.289 61.090 61.300 0.132 0.000 1.093 427 I CB 1.826 39.899 38.000 0.122 0.000 1.267 427 I HN 0.793 nan 8.210 nan 0.000 0.431 428 G N 5.807 114.679 108.800 0.120 0.000 2.427 428 G HA2 0.412 4.363 3.960 -0.015 0.000 0.306 428 G HA3 0.412 4.363 3.960 -0.015 0.000 0.306 428 G C -3.325 171.641 174.900 0.110 0.000 1.280 428 G CA -0.771 44.400 45.100 0.117 0.000 0.837 428 G HN 0.238 nan 8.290 nan 0.000 0.482 429 P HA 0.305 nan 4.420 nan 0.000 0.269 429 P C 0.080 177.448 177.300 0.113 0.000 1.215 429 P CA 0.007 63.117 63.100 0.018 0.000 0.780 429 P CB 0.762 32.611 31.700 0.248 0.000 0.898 430 S N 1.435 116.995 115.700 -0.233 0.000 2.568 430 S HA 0.074 4.535 4.470 -0.015 0.000 0.282 430 S C 1.388 176.129 174.600 0.235 0.000 1.338 430 S CA -0.137 58.033 58.200 -0.051 0.000 1.045 430 S CB -0.075 62.984 63.200 -0.233 0.000 0.873 430 S HN 0.375 nan 8.310 nan 0.000 0.516 431 L N 1.124 122.471 121.223 0.206 0.000 2.388 431 L HA 0.400 4.731 4.340 -0.015 0.000 0.209 431 L C 0.886 177.924 176.870 0.281 0.000 1.061 431 L CA 0.470 55.405 54.840 0.159 0.000 0.834 431 L CB -0.083 41.920 42.059 -0.093 0.000 1.029 431 L HN 0.770 nan 8.230 nan 0.000 0.473 432 A N -1.786 121.178 122.820 0.240 0.000 2.493 432 A HA 0.686 4.997 4.320 -0.015 0.000 0.300 432 A C -0.026 177.546 177.584 -0.019 0.000 1.152 432 A CA 0.156 52.221 52.037 0.048 0.000 0.643 432 A CB 0.263 19.223 19.000 -0.066 0.000 1.316 432 A HN -0.072 nan 8.150 nan 0.000 0.469 433 A N -0.946 121.775 122.820 -0.165 0.000 1.943 433 A HA 0.533 4.843 4.320 -0.015 0.000 0.213 433 A C 0.466 178.002 177.584 -0.079 0.000 1.181 433 A CA 1.597 53.560 52.037 -0.123 0.000 0.653 433 A CB -0.173 18.718 19.000 -0.183 0.000 0.833 433 A HN 1.396 nan 8.150 nan 0.000 0.451 434 V N 0.261 120.110 119.914 -0.108 0.000 2.760 434 V HA 0.464 4.575 4.120 -0.015 0.000 0.309 434 V C -1.096 174.915 176.094 -0.137 0.000 1.077 434 V CA -0.388 61.849 62.300 -0.105 0.000 0.910 434 V CB 1.879 33.631 31.823 -0.118 0.000 1.008 434 V HN 0.328 nan 8.190 nan 0.000 0.424 435 I N 3.394 123.890 120.570 -0.123 0.000 2.465 435 I HA 0.548 4.709 4.170 -0.015 0.000 0.291 435 I C -1.344 174.698 176.117 -0.125 0.000 1.014 435 I CA -0.219 60.986 61.300 -0.157 0.000 1.093 435 I CB 2.087 40.002 38.000 -0.141 0.000 1.267 435 I HN 0.587 nan 8.210 nan 0.000 0.431 436 D N 4.405 124.715 120.400 -0.151 0.000 2.479 436 D HA 0.178 4.809 4.640 -0.015 0.000 0.246 436 D C 0.023 176.245 176.300 -0.130 0.000 1.336 436 D CA -0.294 53.623 54.000 -0.137 0.000 0.967 436 D CB 1.532 42.232 40.800 -0.167 0.000 1.275 436 D HN 0.578 nan 8.370 nan 0.000 0.577 437 T N -0.195 114.305 114.554 -0.090 0.000 3.258 437 T HA 0.212 4.553 4.350 -0.015 0.000 0.263 437 T C 0.718 175.384 174.700 -0.057 0.000 0.983 437 T CA -0.456 61.609 62.100 -0.058 0.000 0.907 437 T CB -0.477 68.386 68.868 -0.009 0.000 1.096 437 T HN 0.325 nan 8.240 nan 0.000 0.556 438 T N 1.155 115.626 114.554 -0.139 0.000 2.919 438 T HA 0.322 4.663 4.350 -0.015 0.000 0.302 438 T C -2.398 172.243 174.700 -0.099 0.000 1.031 438 T CA -1.678 60.313 62.100 -0.182 0.000 1.127 438 T CB 0.741 69.330 68.868 -0.464 0.000 0.952 438 T HN 0.046 nan 8.240 nan 0.000 0.540 439 P HA 0.137 nan 4.420 nan 0.000 0.249 439 P C 0.770 178.067 177.300 -0.005 0.000 1.737 439 P CA -0.119 62.986 63.100 0.008 0.000 1.128 439 P CB 0.235 31.975 31.700 0.067 0.000 1.942 440 E N 2.573 122.750 120.200 -0.038 0.000 2.086 440 E HA -0.236 4.105 4.350 -0.015 0.000 0.205 440 E C 1.057 177.647 176.600 -0.018 0.000 1.027 440 E CA 2.391 58.765 56.400 -0.044 0.000 0.830 440 E CB -0.104 29.564 29.700 -0.054 0.000 0.751 440 E HN 0.401 nan 8.360 nan 0.000 0.456 441 T N -1.549 113.003 114.554 -0.003 0.000 3.219 441 T HA 0.141 4.482 4.350 -0.015 0.000 0.249 441 T C 0.496 175.211 174.700 0.025 0.000 1.099 441 T CA 0.078 62.181 62.100 0.006 0.000 0.988 441 T CB 0.455 69.327 68.868 0.007 0.000 0.999 441 T HN 0.001 nan 8.240 nan 0.000 0.550 442 S N 0.023 115.748 115.700 0.043 0.000 2.651 442 S HA 0.406 4.867 4.470 -0.015 0.000 0.291 442 S C 0.978 175.611 174.600 0.054 0.000 1.141 442 S CA -0.928 57.321 58.200 0.083 0.000 1.027 442 S CB 1.348 64.640 63.200 0.153 0.000 1.043 442 S HN 0.316 nan 8.310 nan 0.000 0.530 443 K N 1.517 121.926 120.400 0.016 0.000 2.439 443 K HA -0.003 4.308 4.320 -0.015 0.000 0.197 443 K C 0.100 176.572 176.600 -0.213 0.000 1.041 443 K CA 1.030 57.233 56.287 -0.139 0.000 0.970 443 K CB -0.086 32.253 32.500 -0.267 0.000 0.773 443 K HN 0.662 nan 8.250 nan 0.000 0.479 444 Y N 0.717 121.047 120.300 0.051 0.000 2.524 444 Y HA 0.105 4.646 4.550 -0.015 0.000 0.266 444 Y C 0.337 176.296 175.900 0.097 0.000 1.180 444 Y CA -0.960 57.183 58.100 0.071 0.000 1.244 444 Y CB -0.016 38.491 38.460 0.079 0.000 1.125 444 Y HN -0.016 nan 8.280 nan 0.000 0.524 445 D N 0.493 120.995 120.400 0.170 0.000 2.357 445 D HA 0.142 4.773 4.640 -0.015 0.000 0.242 445 D C -0.583 175.813 176.300 0.161 0.000 1.153 445 D CA 0.131 54.198 54.000 0.111 0.000 0.918 445 D CB 0.519 41.332 40.800 0.022 0.000 1.181 445 D HN 0.222 nan 8.370 nan 0.000 0.435 446 Y N -1.046 119.269 120.300 0.025 0.000 2.597 446 Y HA 0.591 5.131 4.550 -0.016 0.000 0.340 446 Y C -1.647 174.233 175.900 -0.034 0.000 1.097 446 Y CA -1.139 56.966 58.100 0.008 0.000 1.037 446 Y CB 1.382 39.868 38.460 0.044 0.000 1.305 446 Y HN 0.107 nan 8.280 nan 0.000 0.463 447 D N 1.432 121.823 120.400 -0.015 0.000 2.457 447 D HA 0.556 5.187 4.640 -0.015 0.000 0.240 447 D C -1.290 174.912 176.300 -0.163 0.000 1.041 447 D CA -0.522 53.376 54.000 -0.169 0.000 0.861 447 D CB 2.884 43.612 40.800 -0.119 0.000 1.394 447 D HN 0.481 nan 8.370 nan 0.000 0.473 448 V N 2.195 121.944 119.914 -0.275 0.000 2.380 448 V HA 0.218 4.329 4.120 -0.015 0.000 0.286 448 V C -0.117 175.804 176.094 -0.287 0.000 1.015 448 V CA -0.786 61.310 62.300 -0.338 0.000 0.834 448 V CB 1.303 32.860 31.823 -0.443 0.000 1.009 448 V HN 0.275 nan 8.190 nan 0.000 0.428 449 K N 2.992 123.229 120.400 -0.273 0.000 2.201 449 K HA 0.614 4.925 4.320 -0.015 0.000 0.278 449 K C 0.204 176.524 176.600 -0.468 0.000 1.027 449 K CA -0.372 55.689 56.287 -0.376 0.000 0.909 449 K CB 1.525 33.817 32.500 -0.348 0.000 1.062 449 K HN 0.760 nan 8.250 nan 0.000 0.465 450 T N -0.397 113.810 114.554 -0.578 0.000 2.856 450 T HA 0.650 4.991 4.350 -0.015 0.000 0.283 450 T C -0.547 173.737 174.700 -0.693 0.000 1.008 450 T CA -0.783 61.042 62.100 -0.458 0.000 0.997 450 T CB 0.462 69.180 68.868 -0.251 0.000 0.992 450 T HN 0.279 nan 8.240 nan 0.000 0.454 451 F N 1.065 120.885 119.950 -0.217 0.000 2.565 451 F HA 0.567 5.084 4.527 -0.016 0.000 0.313 451 F C 0.631 176.412 175.800 -0.032 0.000 1.091 451 F CA -0.986 56.935 58.000 -0.131 0.000 0.915 451 F CB 1.656 40.564 39.000 -0.154 0.000 1.208 451 F HN 0.772 nan 8.300 nan 0.000 0.453 452 N N 1.227 120.023 118.700 0.160 0.000 2.681 452 N HA -0.160 4.571 4.740 -0.015 0.000 0.259 452 N C -1.651 173.889 175.510 0.051 0.000 1.066 452 N CA 0.137 53.250 53.050 0.104 0.000 0.717 452 N CB -0.753 37.818 38.487 0.140 0.000 0.885 452 N HN 0.357 nan 8.380 nan 0.000 0.547 453 V N 1.934 121.848 119.914 0.001 0.000 2.432 453 V HA 0.424 4.535 4.120 -0.015 0.000 0.275 453 V C 0.694 176.764 176.094 -0.040 0.000 1.043 453 V CA -0.080 62.202 62.300 -0.030 0.000 0.925 453 V CB 1.526 33.306 31.823 -0.073 0.000 0.985 453 V HN 0.276 nan 8.190 nan 0.000 0.466 454 K N 4.640 125.019 120.400 -0.036 0.000 2.435 454 K HA 0.734 5.044 4.320 -0.015 0.000 0.251 454 K C -0.960 175.607 176.600 -0.056 0.000 0.954 454 K CA -0.957 55.306 56.287 -0.039 0.000 0.820 454 K CB 3.000 35.496 32.500 -0.005 0.000 1.292 454 K HN 0.516 nan 8.250 nan 0.000 0.436 455 R N 1.506 121.962 120.500 -0.074 0.000 2.670 455 R HA 0.577 4.908 4.340 -0.015 0.000 0.289 455 R C -0.750 175.602 176.300 0.087 0.000 0.965 455 R CA -0.757 55.300 56.100 -0.071 0.000 0.899 455 R CB 1.552 31.617 30.300 -0.392 0.000 1.173 455 R HN 0.491 nan 8.270 nan 0.000 0.456 456 I N 2.515 123.236 120.570 0.253 0.000 2.466 456 I HA 0.197 4.358 4.170 -0.015 0.000 0.289 456 I C -0.205 176.074 176.117 0.270 0.000 1.026 456 I CA -0.735 60.689 61.300 0.207 0.000 1.078 456 I CB 1.882 39.965 38.000 0.138 0.000 1.249 456 I HN 0.685 nan 8.210 nan 0.000 0.429 457 N N 3.117 121.912 118.700 0.157 0.000 2.741 457 N HA -0.213 4.518 4.740 -0.015 0.000 0.251 457 N C -0.556 174.906 175.510 -0.080 0.000 1.112 457 N CA 0.978 54.067 53.050 0.065 0.000 0.750 457 N CB -1.191 37.338 38.487 0.070 0.000 1.119 457 N HN 0.367 nan 8.380 nan 0.000 0.561 458 F N 1.710 121.539 119.950 -0.201 0.000 2.418 458 F HA 0.310 4.829 4.527 -0.013 0.000 0.341 458 F C -0.934 174.580 175.800 -0.477 0.000 1.120 458 F CA -1.402 56.327 58.000 -0.452 0.000 1.232 458 F CB 0.143 39.034 39.000 -0.180 0.000 1.175 458 F HN -0.066 nan 8.300 nan 0.000 0.569 459 P HA 0.068 nan 4.420 nan 0.000 0.274 459 P C -0.455 176.783 177.300 -0.103 0.000 1.237 459 P CA -0.287 62.645 63.100 -0.280 0.000 0.793 459 P CB 1.236 32.755 31.700 -0.302 0.000 0.977 460 V N 2.804 122.676 119.914 -0.071 0.000 2.788 460 V HA -0.084 4.027 4.120 -0.015 0.000 0.307 460 V C 0.912 176.982 176.094 -0.040 0.000 1.069 460 V CA 0.835 63.108 62.300 -0.044 0.000 1.173 460 V CB -0.963 30.840 31.823 -0.033 0.000 0.925 460 V HN 0.778 nan 8.190 nan 0.000 0.492 461 N N 2.243 120.914 118.700 -0.049 0.000 2.850 461 N HA -0.153 4.578 4.740 -0.015 0.000 0.249 461 N C 0.330 175.768 175.510 -0.120 0.000 1.060 461 N CA 1.241 54.247 53.050 -0.073 0.000 0.825 461 N CB -1.555 36.900 38.487 -0.053 0.000 1.132 461 N HN 1.039 nan 8.380 nan 0.000 0.564 462 S N -0.259 115.399 115.700 -0.071 0.000 2.634 462 S HA 0.331 4.792 4.470 -0.015 0.000 0.261 462 S C 0.255 174.749 174.600 -0.176 0.000 1.271 462 S CA -0.470 57.701 58.200 -0.048 0.000 0.985 462 S CB 1.339 64.664 63.200 0.210 0.000 0.968 462 S HN 0.198 nan 8.310 nan 0.000 0.568 463 H N 0.124 119.200 119.070 0.010 0.000 2.482 463 H HA 0.369 4.916 4.556 -0.016 0.000 0.344 463 H C 0.732 175.949 175.328 -0.185 0.000 1.151 463 H CA -0.522 55.477 56.048 -0.083 0.000 1.300 463 H CB 1.494 31.194 29.762 -0.103 0.000 1.494 463 H HN 0.756 nan 8.280 nan 0.000 0.542 464 K N 0.803 121.169 120.400 -0.056 0.000 2.216 464 K HA 0.091 4.402 4.320 -0.015 0.000 0.207 464 K C -0.157 176.355 176.600 -0.146 0.000 1.041 464 K CA 0.637 56.823 56.287 -0.169 0.000 0.966 464 K CB 0.643 33.053 32.500 -0.149 0.000 0.955 464 K HN 0.407 nan 8.250 nan 0.000 0.468 465 T N 1.253 115.734 114.554 -0.122 0.000 2.824 465 T HA 0.469 4.810 4.350 -0.015 0.000 0.282 465 T C -0.671 173.906 174.700 -0.204 0.000 0.993 465 T CA -0.563 61.443 62.100 -0.157 0.000 0.967 465 T CB 1.533 70.312 68.868 -0.149 0.000 0.960 465 T HN 0.079 nan 8.240 nan 0.000 0.441 466 I N 4.246 124.637 120.570 -0.299 0.000 2.339 466 I HA 0.414 4.575 4.170 -0.015 0.000 0.290 466 I C -0.287 175.623 176.117 -0.345 0.000 0.994 466 I CA -0.628 60.390 61.300 -0.470 0.000 1.191 466 I CB 1.367 38.895 38.000 -0.788 0.000 1.343 466 I HN 0.721 nan 8.210 nan 0.000 0.458 467 D N 1.893 122.131 120.400 -0.271 0.000 2.758 467 D HA 0.197 4.828 4.640 -0.015 0.000 0.279 467 D C 0.886 177.113 176.300 -0.121 0.000 1.111 467 D CA -0.424 53.469 54.000 -0.180 0.000 1.109 467 D CB 0.466 41.180 40.800 -0.143 0.000 1.428 467 D HN 0.450 nan 8.370 nan 0.000 0.586 468 T N -2.944 111.564 114.554 -0.076 0.000 3.051 468 T HA -0.047 4.294 4.350 -0.015 0.000 0.269 468 T C 0.580 175.275 174.700 -0.009 0.000 1.127 468 T CA 0.677 62.761 62.100 -0.027 0.000 1.107 468 T CB -0.489 68.367 68.868 -0.021 0.000 0.898 468 T HN 0.340 nan 8.240 nan 0.000 0.517 469 N N 0.722 119.407 118.700 -0.025 0.000 2.254 469 N HA 0.078 4.809 4.740 -0.015 0.000 0.190 469 N C -0.043 175.473 175.510 0.009 0.000 1.107 469 N CA 0.133 53.179 53.050 -0.007 0.000 0.869 469 N CB 0.337 38.813 38.487 -0.018 0.000 0.983 469 N HN 0.370 nan 8.380 nan 0.000 0.487 470 T N 1.795 116.347 114.554 -0.003 0.000 2.867 470 T HA -0.024 4.317 4.350 -0.015 0.000 0.297 470 T C 0.554 175.332 174.700 0.130 0.000 0.989 470 T CA 0.184 62.297 62.100 0.023 0.000 1.159 470 T CB 1.136 69.924 68.868 -0.134 0.000 0.928 470 T HN 0.179 nan 8.240 nan 0.000 0.538 471 E N 2.268 122.545 120.200 0.128 0.000 2.390 471 E HA 0.349 4.690 4.350 -0.015 0.000 0.261 471 E C -0.113 176.581 176.600 0.156 0.000 1.076 471 E CA -0.477 55.994 56.400 0.118 0.000 0.905 471 E CB 0.489 30.242 29.700 0.089 0.000 0.984 471 E HN 0.740 nan 8.360 nan 0.000 0.427 472 S N 1.618 117.347 115.700 0.049 0.000 2.615 472 S HA 0.668 5.129 4.470 -0.015 0.000 0.269 472 S C -1.152 173.414 174.600 -0.056 0.000 1.161 472 S CA -0.486 57.687 58.200 -0.045 0.000 0.817 472 S CB 1.484 64.458 63.200 -0.376 0.000 1.131 472 S HN 0.705 nan 8.310 nan 0.000 0.467 473 S N 0.132 115.793 115.700 -0.064 0.000 2.552 473 S HA 0.617 5.078 4.470 -0.015 0.000 0.272 473 S C -1.131 173.444 174.600 -0.043 0.000 1.150 473 S CA -1.035 57.139 58.200 -0.044 0.000 0.849 473 S CB 1.511 64.704 63.200 -0.012 0.000 1.113 473 S HN 1.043 nan 8.310 nan 0.000 0.458 474 R N 1.263 121.732 120.500 -0.052 0.000 2.296 474 R HA 0.489 4.820 4.340 -0.015 0.000 0.323 474 R C 0.650 176.921 176.300 -0.048 0.000 1.067 474 R CA 0.075 56.136 56.100 -0.064 0.000 0.946 474 R CB 0.356 30.567 30.300 -0.147 0.000 0.991 474 R HN 0.824 nan 8.270 nan 0.000 0.448 475 V N 0.520 120.431 119.914 -0.005 0.000 3.432 475 V HA 0.297 4.408 4.120 -0.015 0.000 0.298 475 V C 0.138 176.231 176.094 -0.002 0.000 1.464 475 V CA -0.442 61.860 62.300 0.004 0.000 1.046 475 V CB -0.078 31.773 31.823 0.046 0.000 0.887 475 V HN 0.541 nan 8.190 nan 0.000 0.441 476 c N 1.953 120.557 118.600 0.007 0.000 2.391 476 c HA 0.576 5.137 4.570 -0.015 0.000 0.339 476 c C 0.328 174.396 174.090 -0.038 0.000 1.205 476 c CA -0.371 55.968 56.329 0.017 0.000 1.937 476 c CB 0.919 43.478 42.510 0.081 0.000 2.341 476 c HN 0.538 nan 8.230 nan 0.000 0.516 477 N N 1.345 120.044 118.700 -0.001 0.000 2.602 477 N HA 0.127 4.858 4.740 -0.015 0.000 0.238 477 N C 0.720 176.289 175.510 0.099 0.000 1.084 477 N CA -0.074 52.973 53.050 -0.004 0.000 0.952 477 N CB 0.007 38.507 38.487 0.021 0.000 1.244 477 N HN 0.577 nan 8.380 nan 0.000 0.512 478 Y N 2.440 122.677 120.300 -0.106 0.000 2.062 478 Y HA -0.262 4.279 4.550 -0.014 0.000 0.276 478 Y C 0.906 176.622 175.900 -0.307 0.000 1.189 478 Y CA 1.627 59.568 58.100 -0.264 0.000 1.130 478 Y CB -0.540 37.659 38.460 -0.434 0.000 0.959 478 Y HN 0.595 nan 8.280 nan 0.000 0.499 479 Y N -2.454 118.017 120.300 0.285 0.000 2.445 479 Y HA 0.360 4.901 4.550 -0.015 0.000 0.247 479 Y C 2.140 178.108 175.900 0.113 0.000 1.129 479 Y CA 0.219 58.428 58.100 0.181 0.000 1.251 479 Y CB 0.141 38.686 38.460 0.141 0.000 1.176 479 Y HN 0.000 nan 8.280 nan 0.000 0.522 480 G N 0.159 109.079 108.800 0.200 0.000 3.159 480 G HA2 0.162 4.113 3.960 -0.015 0.000 0.232 480 G HA3 0.162 4.113 3.960 -0.015 0.000 0.232 480 G C 0.719 175.673 174.900 0.089 0.000 1.116 480 G CA -0.279 44.896 45.100 0.125 0.000 0.767 480 G HN 0.206 nan 8.290 nan 0.000 0.547 481 M N 0.029 119.689 119.600 0.101 0.000 2.167 481 M HA 0.499 4.970 4.480 -0.015 0.000 0.300 481 M C 0.245 176.583 176.300 0.063 0.000 1.171 481 M CA -0.228 55.118 55.300 0.077 0.000 1.171 481 M CB 0.176 32.834 32.600 0.097 0.000 1.396 481 M HN -0.144 nan 8.290 nan 0.000 0.466 482 S N 0.827 116.554 115.700 0.044 0.000 2.558 482 S HA 0.036 4.497 4.470 -0.015 0.000 0.287 482 S C -0.158 174.463 174.600 0.035 0.000 1.321 482 S CA -0.316 57.903 58.200 0.031 0.000 1.048 482 S CB -0.044 63.167 63.200 0.018 0.000 0.844 482 S HN 0.610 nan 8.310 nan 0.000 0.512 483 E N 0.326 120.538 120.200 0.021 0.000 2.277 483 E HA 0.238 4.579 4.350 -0.015 0.000 0.274 483 E C -0.579 176.029 176.600 0.014 0.000 1.022 483 E CA -0.678 55.727 56.400 0.008 0.000 0.853 483 E CB 0.778 30.474 29.700 -0.007 0.000 1.086 483 E HN 0.519 nan 8.360 nan 0.000 0.397 484 c N 2.524 121.131 118.600 0.012 0.000 2.637 484 c HA 0.137 4.698 4.570 -0.015 0.000 0.418 484 c C 1.153 175.271 174.090 0.048 0.000 1.319 484 c CA -0.611 55.748 56.329 0.048 0.000 1.949 484 c CB -0.573 41.994 42.510 0.096 0.000 2.639 484 c HN 0.733 nan 8.230 nan 0.000 0.594 485 S N 2.637 118.374 115.700 0.062 0.000 2.600 485 S HA 0.109 4.569 4.470 -0.015 0.000 0.265 485 S C 1.009 175.671 174.600 0.102 0.000 1.325 485 S CA -0.340 57.896 58.200 0.060 0.000 1.002 485 S CB 0.716 63.946 63.200 0.050 0.000 0.921 485 S HN 0.749 nan 8.310 nan 0.000 0.554 486 S N 1.288 117.043 115.700 0.092 0.000 2.370 486 S HA -0.136 4.325 4.470 -0.015 0.000 0.226 486 S C 2.137 176.833 174.600 0.160 0.000 1.033 486 S CA 1.470 59.752 58.200 0.136 0.000 1.011 486 S CB -0.781 62.477 63.200 0.097 0.000 0.852 486 S HN 0.832 nan 8.310 nan 0.000 0.457 487 S N 0.976 116.739 115.700 0.105 0.000 2.382 487 S HA -0.108 4.353 4.470 -0.015 0.000 0.228 487 S C 1.955 176.610 174.600 0.090 0.000 1.027 487 S CA 1.234 59.484 58.200 0.084 0.000 0.991 487 S CB -0.195 63.038 63.200 0.055 0.000 0.823 487 S HN 0.470 nan 8.310 nan 0.000 0.469 488 R N -0.569 119.997 120.500 0.110 0.000 2.090 488 R HA -0.038 4.293 4.340 -0.015 0.000 0.228 488 R C 2.362 178.754 176.300 0.154 0.000 1.110 488 R CA 1.443 57.608 56.100 0.109 0.000 0.973 488 R CB -0.432 29.931 30.300 0.104 0.000 0.869 488 R HN 0.728 nan 8.270 nan 0.000 0.440 489 W N 1.515 122.827 121.300 0.019 0.000 2.443 489 W HA -0.103 4.562 4.660 0.009 0.000 0.296 489 W C 0.817 177.358 176.519 0.036 0.000 1.202 489 W CA 1.181 58.542 57.345 0.026 0.000 1.312 489 W CB -0.001 29.481 29.460 0.036 0.000 1.120 489 W HN 0.124 nan 8.180 nan 0.000 0.536 490 E N 0.455 120.707 120.200 0.086 0.000 2.268 490 E HA -0.102 4.239 4.350 -0.015 0.000 0.195 490 E C 0.548 177.101 176.600 -0.078 0.000 0.995 490 E CA 0.569 56.955 56.400 -0.023 0.000 0.836 490 E CB 0.003 29.761 29.700 0.097 0.000 0.763 490 E HN 0.137 nan 8.360 nan 0.000 0.491 491 R N 0.000 120.468 120.500 -0.054 0.000 2.786 491 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 491 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 491 R CB 0.000 30.241 30.300 -0.098 0.000 0.687 491 R HN 0.000 nan 8.270 nan 0.000 0.535