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 3cky_1_D DATA FIRST_RESID 9 DATA SEQUENCE FIGLGAXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXQKVA DATA SEQUENCE AASDIIFTSL PNAGIVETVM NXXXXXXXXX XXXTVIVDMS SVSPSSTLKM DATA SEQUENCE AKVAAEKGID YVDAPVSGGT KGAEAGTLTI MVGASEAVFE KIQPVLSVIG DATA SEQUENCE KDIYHVGDTG AGDAVKIVNN LLLGCNMASL AEALVLGVKC GLKPETMQEI DATA SEQUENCE IGKSSGRSYA MEAKMEKFIM SGDFAGGFAM DLQHKDLGLA LEAGKEGNVP DATA SEQUENCE LPMTAMATQI FEGGRAMGLG REDMSAVIKV WEQMTGVSVS GG 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.840 175.800 0.066 0.000 0.967 9 F CA 0.000 58.062 58.000 0.104 0.000 1.383 9 F CB 0.000 39.040 39.000 0.067 0.000 1.145 10 I N 3.643 124.317 120.570 0.173 0.000 2.389 10 I HA 0.465 4.636 4.170 0.001 0.000 0.295 10 I C 0.842 177.051 176.117 0.154 0.000 1.117 10 I CA 0.466 61.842 61.300 0.128 0.000 1.317 10 I CB -0.063 37.982 38.000 0.075 0.000 1.431 10 I HN 0.745 nan 8.210 nan 0.000 0.521 11 G N 6.215 115.100 108.800 0.141 0.000 2.721 11 G HA2 -0.152 3.809 3.960 0.001 0.000 0.686 11 G HA3 -0.152 3.809 3.960 0.001 0.000 0.686 11 G C -0.888 174.092 174.900 0.134 0.000 1.236 11 G CA -0.949 44.221 45.100 0.116 0.000 0.786 11 G HN 0.514 nan 8.290 nan 0.000 0.616 12 L N 2.721 123.981 121.223 0.060 0.000 2.475 12 L HA 0.525 4.866 4.340 0.001 0.000 0.253 12 L C 1.322 178.183 176.870 -0.014 0.000 1.483 12 L CA 0.133 54.968 54.840 -0.008 0.000 0.869 12 L CB 0.747 42.758 42.059 -0.080 0.000 1.086 12 L HN 1.082 nan 8.230 nan 0.000 0.514 13 G N 0.233 109.041 108.800 0.015 0.000 2.514 13 G HA2 0.570 4.530 3.960 0.001 0.000 0.245 13 G HA3 0.570 4.530 3.960 0.001 0.000 0.245 13 G C 0.472 175.370 174.900 -0.003 0.000 1.488 13 G CA 0.227 45.335 45.100 0.014 0.000 1.063 13 G HN 0.508 nan 8.290 nan 0.000 0.557 56 K N 0.098 120.510 120.400 0.021 0.000 2.002 56 K HA -0.056 4.264 4.320 0.001 0.000 0.209 56 K C 1.611 178.225 176.600 0.024 0.000 1.048 56 K CA 1.835 58.135 56.287 0.021 0.000 0.930 56 K CB -0.005 32.510 32.500 0.024 0.000 0.714 56 K HN -0.005 nan 8.250 nan 0.000 0.438 57 V N 1.455 121.387 119.914 0.030 0.000 2.358 57 V HA -0.221 3.900 4.120 0.001 0.000 0.246 57 V C 2.375 178.479 176.094 0.017 0.000 1.047 57 V CA 1.930 64.251 62.300 0.035 0.000 1.035 57 V CB -0.777 31.078 31.823 0.053 0.000 0.658 57 V HN 0.372 nan 8.190 nan 0.000 0.452 58 A N 0.384 123.211 122.820 0.011 0.000 1.883 58 A HA -0.203 4.118 4.320 0.001 0.000 0.217 58 A C 2.433 180.015 177.584 -0.004 0.000 1.186 58 A CA 2.432 54.468 52.037 -0.002 0.000 0.624 58 A CB -0.931 18.072 19.000 0.004 0.000 0.822 58 A HN 0.592 nan 8.150 nan 0.000 0.444 59 A N -0.627 122.195 122.820 0.003 0.000 1.972 59 A HA 0.204 4.524 4.320 0.001 0.000 0.219 59 A C 2.385 179.969 177.584 -0.000 0.000 1.169 59 A CA 2.022 54.059 52.037 0.001 0.000 0.635 59 A CB -0.755 18.248 19.000 0.005 0.000 0.810 59 A HN 1.095 nan 8.150 nan 0.000 0.446 60 A N -0.947 121.875 122.820 0.004 0.000 2.072 60 A HA 0.334 4.655 4.320 0.001 0.000 0.216 60 A C 1.309 178.893 177.584 -0.000 0.000 1.156 60 A CA 0.772 52.812 52.037 0.006 0.000 0.701 60 A CB -0.167 18.842 19.000 0.015 0.000 0.816 60 A HN 0.361 nan 8.150 nan 0.000 0.458 61 S N 0.326 116.021 115.700 -0.009 0.000 2.617 61 S HA 0.375 4.845 4.470 0.001 0.000 0.283 61 S C -0.124 174.451 174.600 -0.042 0.000 1.189 61 S CA -0.576 57.611 58.200 -0.022 0.000 1.036 61 S CB 1.326 64.506 63.200 -0.033 0.000 1.014 61 S HN 0.370 nan 8.310 nan 0.000 0.522 62 D N 0.662 121.031 120.400 -0.052 0.000 2.338 62 D HA 0.227 4.868 4.640 0.001 0.000 0.224 62 D C 0.149 176.380 176.300 -0.115 0.000 0.967 62 D CA 0.851 54.810 54.000 -0.068 0.000 0.896 62 D CB 0.269 41.037 40.800 -0.054 0.000 1.028 62 D HN 0.372 nan 8.370 nan 0.000 0.493 63 I N 1.482 121.966 120.570 -0.144 0.000 2.418 63 I HA 0.319 4.489 4.170 0.001 0.000 0.287 63 I C -0.685 175.232 176.117 -0.332 0.000 1.008 63 I CA -0.545 60.595 61.300 -0.267 0.000 1.104 63 I CB 2.366 40.201 38.000 -0.275 0.000 1.264 63 I HN -0.317 nan 8.210 nan 0.000 0.438 64 I N 5.916 126.231 120.570 -0.425 0.000 2.406 64 I HA 0.393 4.564 4.170 0.001 0.000 0.290 64 I C -0.855 174.930 176.117 -0.554 0.000 0.999 64 I CA -0.453 60.625 61.300 -0.371 0.000 1.124 64 I CB 1.447 39.319 38.000 -0.214 0.000 1.289 64 I HN 0.307 nan 8.210 nan 0.000 0.441 65 F N 3.588 123.275 119.950 -0.439 0.000 2.421 65 F HA 0.594 5.122 4.527 0.001 0.000 0.337 65 F C 0.588 176.285 175.800 -0.172 0.000 1.105 65 F CA -0.317 57.465 58.000 -0.364 0.000 1.049 65 F CB 1.967 40.615 39.000 -0.586 0.000 1.139 65 F HN 0.287 nan 8.300 nan 0.000 0.479 66 T N 1.324 115.926 114.554 0.079 0.000 2.894 66 T HA 0.537 4.888 4.350 0.001 0.000 0.309 66 T C -1.505 173.262 174.700 0.111 0.000 1.208 66 T CA -0.618 61.542 62.100 0.099 0.000 1.016 66 T CB 1.492 70.387 68.868 0.046 0.000 1.192 66 T HN 0.528 nan 8.240 nan 0.000 0.491 67 S N 3.748 119.518 115.700 0.117 0.000 2.721 67 S HA 0.636 5.107 4.470 0.001 0.000 0.264 67 S C -1.151 173.501 174.600 0.087 0.000 1.161 67 S CA -0.619 57.642 58.200 0.102 0.000 1.113 67 S CB -0.108 63.158 63.200 0.111 0.000 1.079 67 S HN 0.596 nan 8.310 nan 0.000 0.479 68 L N 4.966 126.236 121.223 0.078 0.000 2.332 68 L HA 0.565 4.905 4.340 0.001 0.000 0.269 68 L C -1.503 175.401 176.870 0.058 0.000 1.016 68 L CA -2.526 52.354 54.840 0.067 0.000 0.809 68 L CB 1.336 43.435 42.059 0.067 0.000 1.280 68 L HN 0.357 nan 8.230 nan 0.000 0.447 69 P HA -0.056 nan 4.420 nan 0.000 0.219 69 P C -0.915 176.407 177.300 0.036 0.000 1.150 69 P CA 0.996 64.119 63.100 0.039 0.000 0.814 69 P CB 0.102 31.820 31.700 0.031 0.000 0.787 70 N N -3.949 114.773 118.700 0.037 0.000 3.020 70 N HA 0.437 5.178 4.740 0.001 0.000 0.248 70 N C 0.333 175.863 175.510 0.033 0.000 1.480 70 N CA -0.386 52.684 53.050 0.032 0.000 0.874 70 N CB -0.122 38.379 38.487 0.023 0.000 1.433 70 N HN -0.210 nan 8.380 nan 0.000 0.530 71 A N -0.350 122.485 122.820 0.026 0.000 1.972 71 A HA 0.098 4.419 4.320 0.001 0.000 0.219 71 A C 1.897 179.490 177.584 0.015 0.000 1.169 71 A CA 1.943 53.993 52.037 0.022 0.000 0.635 71 A CB -1.634 17.373 19.000 0.012 0.000 0.810 71 A HN 0.809 nan 8.150 nan 0.000 0.446 72 G N 0.007 108.815 108.800 0.014 0.000 2.422 72 G HA2 -0.165 3.795 3.960 0.001 0.000 0.218 72 G HA3 -0.165 3.795 3.960 0.001 0.000 0.218 72 G C 1.480 176.390 174.900 0.016 0.000 1.146 72 G CA 1.142 46.248 45.100 0.011 0.000 0.769 72 G HN 0.497 nan 8.290 nan 0.000 0.547 73 I N 0.287 120.871 120.570 0.023 0.000 2.500 73 I HA -0.078 4.093 4.170 0.001 0.000 0.252 73 I C 2.686 178.826 176.117 0.038 0.000 1.142 73 I CA 0.087 61.404 61.300 0.029 0.000 1.451 73 I CB -0.095 37.924 38.000 0.032 0.000 1.093 73 I HN -0.001 nan 8.210 nan 0.000 0.430 74 V N 1.997 121.937 119.914 0.045 0.000 2.255 74 V HA -0.307 3.814 4.120 0.001 0.000 0.247 74 V C 2.484 178.603 176.094 0.040 0.000 1.051 74 V CA 2.526 64.862 62.300 0.062 0.000 1.018 74 V CB -0.871 30.997 31.823 0.075 0.000 0.641 74 V HN 0.628 nan 8.190 nan 0.000 0.445 75 E N -0.609 119.600 120.200 0.014 0.000 2.358 75 E HA -0.135 4.215 4.350 0.001 0.000 0.195 75 E C 1.892 178.495 176.600 0.004 0.000 1.010 75 E CA 1.372 57.769 56.400 -0.005 0.000 0.856 75 E CB -0.383 29.305 29.700 -0.020 0.000 0.795 75 E HN 0.540 nan 8.360 nan 0.000 0.504 76 T N 0.844 115.406 114.554 0.013 0.000 2.770 76 T HA -0.065 4.285 4.350 0.001 0.000 0.263 76 T C 2.017 176.731 174.700 0.022 0.000 1.039 76 T CA 1.200 63.310 62.100 0.015 0.000 1.142 76 T CB -0.122 68.756 68.868 0.017 0.000 0.868 76 T HN 0.030 nan 8.240 nan 0.000 0.435 77 V N 1.637 121.571 119.914 0.033 0.000 2.307 77 V HA -0.146 3.975 4.120 0.001 0.000 0.245 77 V C 2.551 178.673 176.094 0.045 0.000 1.045 77 V CA 1.350 63.675 62.300 0.041 0.000 1.024 77 V CB -0.495 31.359 31.823 0.053 0.000 0.651 77 V HN 0.386 nan 8.190 nan 0.000 0.449 78 M N -0.477 119.155 119.600 0.054 0.000 2.073 78 M HA 0.017 4.497 4.480 0.001 0.000 0.259 78 M C 1.273 177.591 176.300 0.030 0.000 1.079 78 M CA 1.314 56.651 55.300 0.062 0.000 1.131 78 M CB -1.253 31.393 32.600 0.077 0.000 1.316 78 M HN 0.447 nan 8.290 nan 0.000 0.415 93 V N 3.714 123.551 119.914 -0.129 0.000 2.398 93 V HA 0.557 4.677 4.120 0.001 0.000 0.286 93 V C -0.322 175.613 176.094 -0.265 0.000 1.026 93 V CA -0.928 61.268 62.300 -0.173 0.000 0.868 93 V CB 1.438 33.146 31.823 -0.192 0.000 0.982 93 V HN 0.692 nan 8.190 nan 0.000 0.443 94 I N 5.265 125.650 120.570 -0.308 0.000 2.336 94 I HA 0.362 4.532 4.170 0.001 0.000 0.292 94 I C -0.070 175.685 176.117 -0.602 0.000 0.991 94 I CA -0.551 60.468 61.300 -0.467 0.000 1.227 94 I CB 1.606 39.285 38.000 -0.535 0.000 1.366 94 I HN 0.256 nan 8.210 nan 0.000 0.466 95 V N 5.510 125.068 119.914 -0.593 0.000 2.294 95 V HA 0.198 4.319 4.120 0.001 0.000 0.272 95 V C -0.046 175.847 176.094 -0.334 0.000 1.027 95 V CA -0.595 61.407 62.300 -0.497 0.000 0.823 95 V CB 1.290 32.704 31.823 -0.681 0.000 1.030 95 V HN 0.596 nan 8.190 nan 0.000 0.457 96 D N 4.953 125.171 120.400 -0.303 0.000 2.347 96 D HA 0.347 4.988 4.640 0.001 0.000 0.235 96 D C 0.613 176.917 176.300 0.007 0.000 1.149 96 D CA -0.192 53.734 54.000 -0.123 0.000 0.850 96 D CB 1.471 42.241 40.800 -0.050 0.000 1.061 96 D HN 0.461 nan 8.370 nan 0.000 0.487 97 M N 1.177 120.812 119.600 0.059 0.000 2.431 97 M HA 0.103 4.584 4.480 0.001 0.000 0.237 97 M C 0.639 176.991 176.300 0.086 0.000 1.130 97 M CA -0.262 55.092 55.300 0.091 0.000 1.002 97 M CB 0.354 33.031 32.600 0.129 0.000 1.524 97 M HN 0.089 nan 8.290 nan 0.000 0.482 98 S N 0.805 116.556 115.700 0.083 0.000 2.568 98 S HA 0.026 4.497 4.470 0.001 0.000 0.282 98 S C 0.549 175.193 174.600 0.073 0.000 1.338 98 S CA -0.192 58.057 58.200 0.081 0.000 1.045 98 S CB 0.890 64.141 63.200 0.085 0.000 0.873 98 S HN 0.267 nan 8.310 nan 0.000 0.516 99 S N 2.226 117.966 115.700 0.066 0.000 3.036 99 S HA 0.423 4.894 4.470 0.001 0.000 0.301 99 S C -0.206 174.421 174.600 0.046 0.000 1.205 99 S CA -0.694 57.540 58.200 0.057 0.000 0.999 99 S CB -1.316 61.921 63.200 0.061 0.000 1.337 99 S HN 0.568 nan 8.310 nan 0.000 0.515 100 V N 1.938 121.880 119.914 0.046 0.000 3.160 100 V HA 0.826 4.946 4.120 0.001 0.000 0.310 100 V C 0.085 176.198 176.094 0.031 0.000 1.181 100 V CA -1.141 61.182 62.300 0.039 0.000 1.047 100 V CB 1.375 33.228 31.823 0.049 0.000 1.068 100 V HN 0.632 nan 8.190 nan 0.000 0.441 101 S N 0.636 116.348 115.700 0.021 0.000 2.579 101 S HA 0.374 4.844 4.470 0.001 0.000 0.275 101 S C -1.676 172.935 174.600 0.019 0.000 1.345 101 S CA -0.338 57.870 58.200 0.014 0.000 1.031 101 S CB 0.709 63.912 63.200 0.006 0.000 0.892 101 S HN 0.733 nan 8.310 nan 0.000 0.529 102 P HA -0.178 nan 4.420 nan 0.000 0.216 102 P C 1.912 179.219 177.300 0.011 0.000 1.153 102 P CA 1.929 65.040 63.100 0.018 0.000 0.858 102 P CB -0.279 31.427 31.700 0.010 0.000 0.789 103 S N -0.971 114.730 115.700 0.002 0.000 2.368 103 S HA -0.200 4.271 4.470 0.001 0.000 0.225 103 S C 2.238 176.828 174.600 -0.016 0.000 1.030 103 S CA 1.684 59.879 58.200 -0.007 0.000 0.999 103 S CB -1.682 61.513 63.200 -0.008 0.000 0.844 103 S HN 0.184 nan 8.310 nan 0.000 0.459 104 S N 1.621 117.315 115.700 -0.010 0.000 2.365 104 S HA -0.186 4.285 4.470 0.001 0.000 0.225 104 S C 1.947 176.524 174.600 -0.038 0.000 1.039 104 S CA 2.222 60.411 58.200 -0.018 0.000 1.033 104 S CB -1.441 61.761 63.200 0.003 0.000 0.887 104 S HN 0.711 nan 8.310 nan 0.000 0.447 105 T N 2.091 116.643 114.554 -0.003 0.000 2.857 105 T HA 0.081 4.432 4.350 0.001 0.000 0.266 105 T C 1.656 176.328 174.700 -0.047 0.000 1.048 105 T CA 1.149 63.256 62.100 0.010 0.000 1.139 105 T CB -0.327 68.605 68.868 0.107 0.000 0.874 105 T HN 0.210 nan 8.240 nan 0.000 0.455 106 L N 0.995 122.202 121.223 -0.026 0.000 2.083 106 L HA 0.011 4.351 4.340 0.001 0.000 0.209 106 L C 2.309 179.138 176.870 -0.068 0.000 1.083 106 L CA 1.655 56.476 54.840 -0.031 0.000 0.752 106 L CB -0.542 41.509 42.059 -0.014 0.000 0.899 106 L HN 0.160 nan 8.230 nan 0.000 0.433 107 K N -1.529 118.821 120.400 -0.084 0.000 2.057 107 K HA -0.103 4.218 4.320 0.001 0.000 0.206 107 K C 2.033 178.534 176.600 -0.165 0.000 1.050 107 K CA 1.100 57.329 56.287 -0.098 0.000 0.935 107 K CB -0.168 32.285 32.500 -0.079 0.000 0.715 107 K HN 0.123 nan 8.250 nan 0.000 0.439 108 M N 0.234 119.669 119.600 -0.275 0.000 2.229 108 M HA -0.025 4.456 4.480 0.001 0.000 0.264 108 M C 2.298 178.264 176.300 -0.557 0.000 1.063 108 M CA 1.202 56.196 55.300 -0.509 0.000 1.114 108 M CB -0.865 31.210 32.600 -0.875 0.000 1.387 108 M HN 0.165 nan 8.290 nan 0.000 0.420 109 A N 0.081 122.681 122.820 -0.368 0.000 1.969 109 A HA -0.146 4.175 4.320 0.001 0.000 0.218 109 A C 2.311 179.855 177.584 -0.066 0.000 1.169 109 A CA 1.414 53.380 52.037 -0.119 0.000 0.635 109 A CB -0.414 18.594 19.000 0.013 0.000 0.810 109 A HN 0.432 nan 8.150 nan 0.000 0.445 110 K N -0.233 120.119 120.400 -0.080 0.000 2.057 110 K HA -0.093 4.228 4.320 0.001 0.000 0.206 110 K C 2.014 178.584 176.600 -0.050 0.000 1.050 110 K CA 1.521 57.779 56.287 -0.049 0.000 0.935 110 K CB -0.378 32.095 32.500 -0.045 0.000 0.715 110 K HN 0.505 nan 8.250 nan 0.000 0.439 111 V N -1.378 118.490 119.914 -0.077 0.000 2.427 111 V HA -0.115 4.006 4.120 0.001 0.000 0.248 111 V C 2.175 178.245 176.094 -0.041 0.000 1.051 111 V CA 1.707 63.971 62.300 -0.060 0.000 1.048 111 V CB -0.858 30.921 31.823 -0.075 0.000 0.666 111 V HN 0.198 nan 8.190 nan 0.000 0.456 112 A N 0.956 123.748 122.820 -0.048 0.000 1.877 112 A HA 0.049 4.369 4.320 0.001 0.000 0.216 112 A C 2.542 180.138 177.584 0.020 0.000 1.186 112 A CA 2.512 54.558 52.037 0.015 0.000 0.620 112 A CB -1.232 17.823 19.000 0.092 0.000 0.822 112 A HN 1.025 nan 8.150 nan 0.000 0.443 113 A N -0.236 122.592 122.820 0.012 0.000 1.940 113 A HA -0.201 4.120 4.320 0.001 0.000 0.219 113 A C 1.883 179.470 177.584 0.005 0.000 1.176 113 A CA 1.680 53.725 52.037 0.013 0.000 0.631 113 A CB -0.568 18.438 19.000 0.010 0.000 0.814 113 A HN 0.655 nan 8.150 nan 0.000 0.446 114 E N 0.023 120.222 120.200 -0.002 0.000 2.153 114 E HA -0.160 4.190 4.350 0.001 0.000 0.194 114 E C 0.611 177.211 176.600 -0.001 0.000 0.988 114 E CA 1.248 57.645 56.400 -0.004 0.000 0.811 114 E CB -0.047 29.648 29.700 -0.009 0.000 0.746 114 E HN 0.661 nan 8.360 nan 0.000 0.466 115 K N -0.550 119.851 120.400 0.002 0.000 2.832 115 K HA 0.245 4.565 4.320 0.001 0.000 0.211 115 K C 0.643 177.247 176.600 0.006 0.000 1.112 115 K CA 0.332 56.621 56.287 0.003 0.000 1.108 115 K CB 0.595 33.097 32.500 0.004 0.000 0.899 115 K HN 0.135 nan 8.250 nan 0.000 0.464 116 G N 1.504 110.308 108.800 0.006 0.000 2.168 116 G HA2 -0.279 3.681 3.960 0.001 0.000 0.257 116 G HA3 -0.279 3.681 3.960 0.001 0.000 0.257 116 G C -0.041 174.863 174.900 0.007 0.000 0.997 116 G CA 0.211 45.314 45.100 0.005 0.000 0.708 116 G HN 0.490 nan 8.290 nan 0.000 0.520 117 I N 0.932 121.513 120.570 0.018 0.000 2.359 117 I HA 0.308 4.478 4.170 0.001 0.000 0.294 117 I C -0.426 175.717 176.117 0.043 0.000 0.987 117 I CA -0.907 60.408 61.300 0.024 0.000 1.225 117 I CB 1.242 39.267 38.000 0.043 0.000 1.366 117 I HN -0.089 nan 8.210 nan 0.000 0.466 118 D N 5.566 125.978 120.400 0.019 0.000 2.264 118 D HA 0.162 4.803 4.640 0.001 0.000 0.250 118 D C -1.057 175.270 176.300 0.045 0.000 1.113 118 D CA 0.194 54.210 54.000 0.028 0.000 0.871 118 D CB 1.458 42.250 40.800 -0.014 0.000 1.167 118 D HN 0.352 nan 8.370 nan 0.000 0.447 119 Y N 2.089 122.368 120.300 -0.036 0.000 2.338 119 Y HA 0.325 4.875 4.550 0.001 0.000 0.328 119 Y C -0.479 175.406 175.900 -0.024 0.000 0.965 119 Y CA -0.803 57.274 58.100 -0.038 0.000 1.208 119 Y CB 1.122 39.567 38.460 -0.026 0.000 1.132 119 Y HN 0.191 nan 8.280 nan 0.000 0.469 120 V N 3.575 123.416 119.914 -0.123 0.000 2.581 120 V HA 0.551 4.672 4.120 0.001 0.000 0.303 120 V C -0.841 175.235 176.094 -0.030 0.000 1.041 120 V CA -0.777 61.512 62.300 -0.018 0.000 0.907 120 V CB 1.815 33.615 31.823 -0.037 0.000 0.994 120 V HN 0.739 nan 8.190 nan 0.000 0.442 121 D N 4.172 124.616 120.400 0.074 0.000 2.295 121 D HA 0.516 5.156 4.640 0.001 0.000 0.248 121 D C 0.037 176.378 176.300 0.068 0.000 1.154 121 D CA -0.118 53.927 54.000 0.075 0.000 0.857 121 D CB 1.783 42.643 40.800 0.100 0.000 1.117 121 D HN 1.064 nan 8.370 nan 0.000 0.468 122 A N 3.762 126.617 122.820 0.060 0.000 3.308 122 A HA 0.359 4.679 4.320 0.001 0.000 0.275 122 A C -2.563 175.082 177.584 0.101 0.000 0.950 122 A CA -1.117 50.976 52.037 0.093 0.000 0.987 122 A CB 0.435 19.492 19.000 0.094 0.000 1.146 122 A HN 0.425 nan 8.150 nan 0.000 0.488 123 P HA 0.290 nan 4.420 nan 0.000 0.269 123 P C 0.176 177.523 177.300 0.079 0.000 1.215 123 P CA 0.378 63.524 63.100 0.078 0.000 0.780 123 P CB 1.366 33.102 31.700 0.059 0.000 0.898 124 V N -0.841 119.115 119.914 0.070 0.000 3.046 124 V HA 0.885 5.005 4.120 0.001 0.000 0.316 124 V C -0.325 175.786 176.094 0.029 0.000 1.104 124 V CA -0.894 61.443 62.300 0.062 0.000 1.006 124 V CB 1.745 33.609 31.823 0.068 0.000 1.058 124 V HN 0.761 nan 8.190 nan 0.000 0.440 125 S N 0.306 116.016 115.700 0.015 0.000 2.599 125 S HA 0.960 5.431 4.470 0.001 0.000 0.287 125 S C 0.457 175.050 174.600 -0.011 0.000 1.105 125 S CA 0.026 58.210 58.200 -0.026 0.000 0.899 125 S CB 1.461 64.619 63.200 -0.070 0.000 1.100 125 S HN 2.712 nan 8.310 nan 0.000 0.482 126 G N -0.275 108.511 108.800 -0.024 0.000 2.421 126 G HA2 0.406 4.366 3.960 0.001 0.000 0.188 126 G HA3 0.406 4.366 3.960 0.001 0.000 0.188 126 G C 1.187 176.099 174.900 0.021 0.000 1.001 126 G CA 0.436 45.537 45.100 0.002 0.000 0.693 126 G HN 2.468 nan 8.290 nan 0.000 0.479 127 G N -0.838 107.977 108.800 0.025 0.000 2.698 127 G HA2 0.128 4.088 3.960 0.001 0.000 0.233 127 G HA3 0.128 4.088 3.960 0.001 0.000 0.233 127 G C 1.201 176.130 174.900 0.047 0.000 1.352 127 G CA 1.525 46.657 45.100 0.053 0.000 0.879 127 G HN 1.817 nan 8.290 nan 0.000 0.567 128 T N -1.535 113.052 114.554 0.054 0.000 2.867 128 T HA 0.023 4.373 4.350 0.001 0.000 0.268 128 T C 2.031 176.747 174.700 0.027 0.000 1.057 128 T CA 1.868 63.990 62.100 0.037 0.000 1.136 128 T CB -0.160 68.731 68.868 0.038 0.000 0.874 128 T HN 0.678 nan 8.240 nan 0.000 0.466 129 K N 1.162 121.584 120.400 0.036 0.000 2.057 129 K HA 0.021 4.341 4.320 0.001 0.000 0.207 129 K C 2.727 179.340 176.600 0.022 0.000 1.049 129 K CA 1.336 57.641 56.287 0.029 0.000 0.931 129 K CB -0.721 31.803 32.500 0.040 0.000 0.714 129 K HN 0.516 nan 8.250 nan 0.000 0.440 130 G N 1.254 110.069 108.800 0.025 0.000 2.422 130 G HA2 -0.206 3.754 3.960 0.001 0.000 0.218 130 G HA3 -0.206 3.754 3.960 0.001 0.000 0.218 130 G C 1.646 176.551 174.900 0.009 0.000 1.140 130 G CA 0.888 45.999 45.100 0.018 0.000 0.775 130 G HN 0.337 nan 8.290 nan 0.000 0.545 131 A N 0.969 123.793 122.820 0.008 0.000 1.898 131 A HA 0.010 4.331 4.320 0.001 0.000 0.216 131 A C 2.141 179.714 177.584 -0.019 0.000 1.181 131 A CA 1.870 53.903 52.037 -0.006 0.000 0.620 131 A CB -0.358 18.639 19.000 -0.005 0.000 0.819 131 A HN 0.431 nan 8.150 nan 0.000 0.442 132 E N -0.292 119.901 120.200 -0.013 0.000 2.051 132 E HA -0.093 4.258 4.350 0.001 0.000 0.192 132 E C 2.129 178.719 176.600 -0.016 0.000 0.991 132 E CA 1.057 57.446 56.400 -0.018 0.000 0.799 132 E CB -0.265 29.428 29.700 -0.010 0.000 0.748 132 E HN 0.591 nan 8.360 nan 0.000 0.449 133 A N 0.271 123.087 122.820 -0.007 0.000 2.209 133 A HA 0.155 4.475 4.320 0.001 0.000 0.212 133 A C 1.731 179.310 177.584 -0.007 0.000 1.158 133 A CA 0.873 52.907 52.037 -0.005 0.000 0.742 133 A CB -0.497 18.505 19.000 0.003 0.000 0.790 133 A HN 0.356 nan 8.150 nan 0.000 0.472 134 G N -0.684 108.109 108.800 -0.011 0.000 2.198 134 G HA2 -0.272 3.688 3.960 0.001 0.000 0.260 134 G HA3 -0.272 3.688 3.960 0.001 0.000 0.260 134 G C 0.611 175.508 174.900 -0.005 0.000 1.025 134 G CA 1.254 46.346 45.100 -0.013 0.000 0.769 134 G HN 1.393 nan 8.290 nan 0.000 0.507 135 T N -1.886 112.669 114.554 0.002 0.000 3.174 135 T HA 0.578 4.928 4.350 0.001 0.000 0.269 135 T C 1.003 175.713 174.700 0.016 0.000 1.017 135 T CA -0.367 61.737 62.100 0.008 0.000 0.899 135 T CB 0.318 69.192 68.868 0.010 0.000 1.077 135 T HN 0.431 nan 8.240 nan 0.000 0.552 136 L N 2.449 123.682 121.223 0.017 0.000 2.514 136 L HA 0.180 4.521 4.340 0.001 0.000 0.280 136 L C 0.538 177.436 176.870 0.046 0.000 1.223 136 L CA 0.132 54.989 54.840 0.028 0.000 0.864 136 L CB 0.206 42.282 42.059 0.029 0.000 1.118 136 L HN 0.193 nan 8.230 nan 0.000 0.494 137 T N 4.792 119.382 114.554 0.061 0.000 2.780 137 T HA 0.501 4.851 4.350 0.001 0.000 0.294 137 T C 0.031 174.807 174.700 0.127 0.000 0.949 137 T CA -0.121 62.047 62.100 0.114 0.000 1.074 137 T CB 0.405 69.352 68.868 0.133 0.000 0.910 137 T HN 0.266 nan 8.240 nan 0.000 0.501 138 I N 3.978 124.650 120.570 0.171 0.000 2.418 138 I HA 0.377 4.547 4.170 0.001 0.000 0.287 138 I C -0.404 175.855 176.117 0.238 0.000 1.008 138 I CA -0.718 60.684 61.300 0.170 0.000 1.104 138 I CB 1.727 39.817 38.000 0.150 0.000 1.264 138 I HN 0.423 nan 8.210 nan 0.000 0.438 139 M N 6.718 126.430 119.600 0.186 0.000 2.066 139 M HA 0.435 4.916 4.480 0.001 0.000 0.340 139 M C -0.869 175.529 176.300 0.164 0.000 1.053 139 M CA -0.551 54.855 55.300 0.176 0.000 0.983 139 M CB 1.756 34.401 32.600 0.074 0.000 1.520 139 M HN 0.210 nan 8.290 nan 0.000 0.428 140 V N 2.304 122.345 119.914 0.212 0.000 2.417 140 V HA 0.741 4.862 4.120 0.001 0.000 0.291 140 V C 0.412 176.633 176.094 0.211 0.000 1.024 140 V CA -0.795 61.645 62.300 0.233 0.000 0.861 140 V CB 1.694 33.747 31.823 0.383 0.000 0.985 140 V HN 0.949 nan 8.190 nan 0.000 0.436 141 G N 2.939 111.837 108.800 0.163 0.000 2.415 141 G HA2 0.777 4.737 3.960 0.001 0.000 0.317 141 G HA3 0.777 4.737 3.960 0.001 0.000 0.317 141 G C -0.375 174.625 174.900 0.166 0.000 1.152 141 G CA 0.271 45.456 45.100 0.142 0.000 0.956 141 G HN 1.249 nan 8.290 nan 0.000 0.458 142 A N 1.882 124.843 122.820 0.235 0.000 2.540 142 A HA 0.836 5.156 4.320 0.001 0.000 0.291 142 A C 0.161 177.882 177.584 0.230 0.000 1.083 142 A CA -0.098 52.050 52.037 0.185 0.000 0.650 142 A CB 0.487 19.566 19.000 0.132 0.000 1.292 142 A HN 1.863 nan 8.150 nan 0.000 0.435 143 S N -0.294 115.486 115.700 0.132 0.000 2.600 143 S HA 0.319 4.789 4.470 0.001 0.000 0.265 143 S C 0.858 175.523 174.600 0.109 0.000 1.325 143 S CA 0.849 59.123 58.200 0.123 0.000 1.002 143 S CB 1.116 64.359 63.200 0.072 0.000 0.921 143 S HN 0.943 nan 8.310 nan 0.000 0.554 144 E N 1.819 122.103 120.200 0.141 0.000 2.058 144 E HA -0.102 4.248 4.350 0.001 0.000 0.194 144 E C 2.133 178.773 176.600 0.066 0.000 0.997 144 E CA 1.978 58.445 56.400 0.113 0.000 0.801 144 E CB -1.031 28.746 29.700 0.129 0.000 0.746 144 E HN 0.814 nan 8.360 nan 0.000 0.450 145 A N 0.007 122.856 122.820 0.050 0.000 1.908 145 A HA -0.166 4.155 4.320 0.001 0.000 0.218 145 A C 2.538 180.124 177.584 0.002 0.000 1.181 145 A CA 1.870 53.921 52.037 0.024 0.000 0.627 145 A CB -0.808 18.203 19.000 0.018 0.000 0.818 145 A HN 0.209 nan 8.150 nan 0.000 0.445 146 V N -1.421 118.497 119.914 0.006 0.000 2.453 146 V HA -0.181 3.939 4.120 0.001 0.000 0.247 146 V C 2.233 178.300 176.094 -0.044 0.000 1.048 146 V CA 1.853 64.141 62.300 -0.020 0.000 1.049 146 V CB -0.902 30.919 31.823 -0.003 0.000 0.672 146 V HN 0.627 nan 8.190 nan 0.000 0.457 147 F N 1.460 121.288 119.950 -0.203 0.000 2.102 147 F HA -0.172 4.355 4.527 0.001 0.000 0.298 147 F C 2.390 178.083 175.800 -0.177 0.000 1.105 147 F CA 2.081 59.914 58.000 -0.278 0.000 1.239 147 F CB -0.285 38.321 39.000 -0.657 0.000 0.991 147 F HN 0.184 nan 8.300 nan 0.000 0.474 148 E N 0.261 120.403 120.200 -0.097 0.000 2.097 148 E HA -0.321 4.030 4.350 0.001 0.000 0.196 148 E C 2.236 178.723 176.600 -0.189 0.000 1.000 148 E CA 1.707 58.028 56.400 -0.131 0.000 0.804 148 E CB -0.305 29.386 29.700 -0.016 0.000 0.740 148 E HN 0.428 nan 8.360 nan 0.000 0.454 149 K N 1.126 121.436 120.400 -0.150 0.000 2.002 149 K HA -0.164 4.157 4.320 0.001 0.000 0.209 149 K C 2.266 178.761 176.600 -0.175 0.000 1.048 149 K CA 1.761 57.968 56.287 -0.132 0.000 0.930 149 K CB -0.181 32.259 32.500 -0.099 0.000 0.714 149 K HN 0.259 nan 8.250 nan 0.000 0.438 150 I N -1.262 119.169 120.570 -0.231 0.000 3.226 150 I HA -0.073 4.097 4.170 0.001 0.000 0.277 150 I C 2.366 178.320 176.117 -0.272 0.000 1.243 150 I CA 0.395 61.562 61.300 -0.222 0.000 1.459 150 I CB -0.207 37.665 38.000 -0.213 0.000 1.093 150 I HN 0.197 nan 8.210 nan 0.000 0.453 151 Q N 2.596 122.118 119.800 -0.464 0.000 2.077 151 Q HA -0.164 4.176 4.340 0.001 0.000 0.206 151 Q C -0.409 175.440 176.000 -0.251 0.000 0.989 151 Q CA 2.598 58.078 55.803 -0.537 0.000 0.853 151 Q CB -1.403 26.856 28.738 -0.799 0.000 0.907 151 Q HN 0.383 nan 8.270 nan 0.000 0.418 152 P HA -0.104 nan 4.420 nan 0.000 0.216 152 P C 1.672 178.938 177.300 -0.057 0.000 1.150 152 P CA 1.182 64.224 63.100 -0.098 0.000 0.837 152 P CB -0.107 31.545 31.700 -0.080 0.000 0.786 153 V N -0.850 119.039 119.914 -0.041 0.000 2.379 153 V HA -0.184 3.936 4.120 0.001 0.000 0.245 153 V C 2.330 178.455 176.094 0.051 0.000 1.044 153 V CA 1.407 63.724 62.300 0.027 0.000 1.036 153 V CB -1.215 30.656 31.823 0.080 0.000 0.664 153 V HN 0.008 nan 8.190 nan 0.000 0.453 154 L N 0.268 121.512 121.223 0.034 0.000 2.079 154 L HA -0.140 4.200 4.340 0.001 0.000 0.210 154 L C 2.521 179.393 176.870 0.004 0.000 1.081 154 L CA 1.838 56.704 54.840 0.044 0.000 0.752 154 L CB -1.253 40.806 42.059 0.001 0.000 0.896 154 L HN 0.289 nan 8.230 nan 0.000 0.433 155 S N -1.539 114.143 115.700 -0.029 0.000 2.481 155 S HA -0.093 4.378 4.470 0.001 0.000 0.231 155 S C 2.008 176.597 174.600 -0.019 0.000 0.996 155 S CA 0.902 59.085 58.200 -0.028 0.000 0.942 155 S CB -0.119 63.055 63.200 -0.044 0.000 0.768 155 S HN 0.338 nan 8.310 nan 0.000 0.520 156 V N 2.774 122.679 119.914 -0.015 0.000 2.407 156 V HA -0.024 4.097 4.120 0.001 0.000 0.245 156 V C 1.754 177.835 176.094 -0.021 0.000 1.041 156 V CA 1.531 63.822 62.300 -0.015 0.000 1.040 156 V CB -0.283 31.535 31.823 -0.009 0.000 0.671 156 V HN 0.657 nan 8.190 nan 0.000 0.455 157 I N -0.931 119.622 120.570 -0.028 0.000 2.876 157 I HA 0.421 4.592 4.170 0.001 0.000 0.264 157 I C 1.024 177.129 176.117 -0.020 0.000 1.204 157 I CA 0.822 62.096 61.300 -0.043 0.000 1.485 157 I CB -0.563 37.376 38.000 -0.101 0.000 1.103 157 I HN 0.296 nan 8.210 nan 0.000 0.446 158 G N 0.569 109.366 108.800 -0.005 0.000 2.630 158 G HA2 0.380 4.340 3.960 0.001 0.000 0.296 158 G HA3 0.380 4.340 3.960 0.001 0.000 0.296 158 G C -0.287 174.614 174.900 0.001 0.000 1.285 158 G CA -0.531 44.574 45.100 0.009 0.000 0.958 158 G HN 0.036 nan 8.290 nan 0.000 0.479 159 K N -0.826 119.575 120.400 0.003 0.000 2.183 159 K HA 0.098 4.418 4.320 0.001 0.000 0.218 159 K C -0.333 176.247 176.600 -0.034 0.000 1.025 159 K CA 0.041 56.322 56.287 -0.011 0.000 0.944 159 K CB 0.110 32.607 32.500 -0.004 0.000 0.936 159 K HN 0.337 nan 8.250 nan 0.000 0.460 160 D N 2.577 122.956 120.400 -0.036 0.000 2.359 160 D HA 0.121 4.761 4.640 0.001 0.000 0.250 160 D C -0.551 175.664 176.300 -0.142 0.000 1.264 160 D CA 0.151 54.064 54.000 -0.145 0.000 0.911 160 D CB 0.537 41.293 40.800 -0.073 0.000 1.056 160 D HN 0.164 nan 8.370 nan 0.000 0.499 161 I N 3.536 124.007 120.570 -0.166 0.000 2.307 161 I HA 0.165 4.335 4.170 0.001 0.000 0.289 161 I C -0.241 175.862 176.117 -0.022 0.000 1.021 161 I CA -0.791 60.517 61.300 0.013 0.000 1.224 161 I CB -0.312 37.744 38.000 0.094 0.000 1.376 161 I HN 0.152 nan 8.210 nan 0.000 0.470 162 Y N 4.281 124.679 120.300 0.163 0.000 2.328 162 Y HA 0.255 4.805 4.550 0.001 0.000 0.337 162 Y C 0.685 176.608 175.900 0.038 0.000 1.008 162 Y CA -0.546 57.601 58.100 0.079 0.000 1.129 162 Y CB 0.863 39.338 38.460 0.025 0.000 1.185 162 Y HN 0.412 nan 8.280 nan 0.000 0.476 163 H N 4.096 123.010 119.070 -0.260 0.000 2.914 163 H HA 0.211 4.768 4.556 0.001 0.000 0.264 163 H C 0.643 175.832 175.328 -0.231 0.000 1.433 163 H CA -0.994 54.693 56.048 -0.602 0.000 1.342 163 H CB 0.257 29.162 29.762 -1.428 0.000 1.582 163 H HN 0.591 nan 8.280 nan 0.000 0.525 164 V N 1.918 121.771 119.914 -0.101 0.000 3.129 164 V HA 0.418 4.539 4.120 0.001 0.000 0.259 164 V C 0.998 176.958 176.094 -0.223 0.000 1.116 164 V CA 1.100 63.323 62.300 -0.128 0.000 1.127 164 V CB -0.534 31.257 31.823 -0.053 0.000 0.742 164 V HN 0.808 nan 8.190 nan 0.000 0.474 165 G N -0.829 107.775 108.800 -0.327 0.000 2.344 165 G HA2 0.175 4.135 3.960 0.001 0.000 0.282 165 G HA3 0.175 4.135 3.960 0.001 0.000 0.282 165 G C -1.754 173.067 174.900 -0.130 0.000 1.281 165 G CA 0.024 44.960 45.100 -0.274 0.000 0.877 165 G HN 0.174 nan 8.290 nan 0.000 0.494 166 D N -0.078 120.297 120.400 -0.042 0.000 2.447 166 D HA 0.512 5.153 4.640 0.001 0.000 0.265 166 D C 0.789 177.123 176.300 0.057 0.000 1.250 166 D CA 0.286 54.313 54.000 0.045 0.000 1.046 166 D CB 0.657 41.474 40.800 0.029 0.000 1.095 166 D HN 0.343 nan 8.370 nan 0.000 0.555 167 T N 0.056 114.652 114.554 0.071 0.000 2.867 167 T HA 0.317 4.667 4.350 0.001 0.000 0.290 167 T C 1.166 175.898 174.700 0.053 0.000 1.025 167 T CA 0.967 63.112 62.100 0.075 0.000 1.146 167 T CB 0.223 69.135 68.868 0.073 0.000 1.024 167 T HN 0.592 nan 8.240 nan 0.000 0.519 168 G N 2.927 111.764 108.800 0.061 0.000 2.498 168 G HA2 -0.323 3.638 3.960 0.001 0.000 0.229 168 G HA3 -0.323 3.638 3.960 0.001 0.000 0.229 168 G C 1.380 176.295 174.900 0.026 0.000 1.156 168 G CA 0.434 45.559 45.100 0.043 0.000 0.680 168 G HN 1.182 nan 8.290 nan 0.000 0.512 169 A N 0.792 123.620 122.820 0.013 0.000 1.997 169 A HA 0.172 4.492 4.320 0.001 0.000 0.221 169 A C 2.892 180.473 177.584 -0.004 0.000 1.172 169 A CA 2.655 54.687 52.037 -0.008 0.000 0.645 169 A CB -1.159 17.822 19.000 -0.031 0.000 0.813 169 A HN 1.867 nan 8.150 nan 0.000 0.454 170 G N -0.289 108.524 108.800 0.022 0.000 2.421 170 G HA2 -0.253 3.707 3.960 0.001 0.000 0.216 170 G HA3 -0.253 3.707 3.960 0.001 0.000 0.216 170 G C 1.177 176.093 174.900 0.028 0.000 1.171 170 G CA 1.143 46.264 45.100 0.036 0.000 0.775 170 G HN 0.493 nan 8.290 nan 0.000 0.543 171 D N 1.146 121.566 120.400 0.034 0.000 2.104 171 D HA -0.089 4.552 4.640 0.001 0.000 0.194 171 D C 2.858 179.164 176.300 0.009 0.000 0.994 171 D CA 1.328 55.344 54.000 0.028 0.000 0.830 171 D CB -0.542 40.278 40.800 0.034 0.000 0.959 171 D HN 0.299 nan 8.370 nan 0.000 0.452 172 A N 0.770 123.591 122.820 0.002 0.000 1.883 172 A HA -0.168 4.153 4.320 0.001 0.000 0.217 172 A C 2.480 180.051 177.584 -0.022 0.000 1.186 172 A CA 1.664 53.694 52.037 -0.011 0.000 0.624 172 A CB -0.952 18.039 19.000 -0.015 0.000 0.822 172 A HN 0.199 nan 8.150 nan 0.000 0.444 173 V N -0.035 119.860 119.914 -0.032 0.000 2.453 173 V HA -0.167 3.954 4.120 0.001 0.000 0.247 173 V C 2.531 178.593 176.094 -0.055 0.000 1.048 173 V CA 2.763 65.030 62.300 -0.055 0.000 1.049 173 V CB -0.356 31.417 31.823 -0.082 0.000 0.672 173 V HN 0.653 nan 8.190 nan 0.000 0.457 174 K N 0.713 121.091 120.400 -0.037 0.000 2.057 174 K HA -0.098 4.223 4.320 0.001 0.000 0.207 174 K C 1.734 178.318 176.600 -0.026 0.000 1.049 174 K CA 2.046 58.313 56.287 -0.033 0.000 0.931 174 K CB -0.750 31.743 32.500 -0.011 0.000 0.714 174 K HN 0.531 nan 8.250 nan 0.000 0.440 175 I N 0.051 120.612 120.570 -0.015 0.000 2.226 175 I HA -0.260 3.910 4.170 0.001 0.000 0.245 175 I C 2.046 178.153 176.117 -0.015 0.000 1.100 175 I CA 1.022 62.316 61.300 -0.010 0.000 1.374 175 I CB -0.179 37.817 38.000 -0.006 0.000 1.057 175 I HN -0.059 nan 8.210 nan 0.000 0.413 176 V N 0.932 120.832 119.914 -0.023 0.000 2.358 176 V HA -0.278 3.842 4.120 0.001 0.000 0.246 176 V C 2.182 178.260 176.094 -0.028 0.000 1.047 176 V CA 2.302 64.588 62.300 -0.024 0.000 1.035 176 V CB -0.962 30.843 31.823 -0.031 0.000 0.658 176 V HN 0.496 nan 8.190 nan 0.000 0.452 177 N N 1.027 119.700 118.700 -0.045 0.000 2.043 177 N HA -0.191 4.550 4.740 0.001 0.000 0.193 177 N C 1.582 177.070 175.510 -0.037 0.000 1.037 177 N CA 1.981 54.998 53.050 -0.055 0.000 0.851 177 N CB -0.235 38.200 38.487 -0.088 0.000 1.027 177 N HN 0.413 nan 8.380 nan 0.000 0.422 178 N N 0.436 119.116 118.700 -0.034 0.000 2.331 178 N HA -0.080 4.660 4.740 0.001 0.000 0.180 178 N C 1.656 177.175 175.510 0.015 0.000 1.019 178 N CA 0.354 53.393 53.050 -0.018 0.000 0.881 178 N CB -0.410 38.072 38.487 -0.007 0.000 0.972 178 N HN 0.386 nan 8.380 nan 0.000 0.435 179 L N 0.355 121.585 121.223 0.011 0.000 2.012 179 L HA -0.133 4.207 4.340 0.001 0.000 0.210 179 L C 1.722 178.621 176.870 0.048 0.000 1.073 179 L CA 1.295 56.150 54.840 0.026 0.000 0.748 179 L CB -0.205 41.862 42.059 0.014 0.000 0.891 179 L HN 0.109 nan 8.230 nan 0.000 0.431 180 L N -0.682 120.562 121.223 0.035 0.000 2.072 180 L HA -0.210 4.130 4.340 0.001 0.000 0.205 180 L C 2.557 179.474 176.870 0.077 0.000 1.079 180 L CA 0.688 55.557 54.840 0.048 0.000 0.752 180 L CB -0.550 41.525 42.059 0.027 0.000 0.906 180 L HN 0.346 nan 8.230 nan 0.000 0.436 181 L N 0.412 121.677 121.223 0.071 0.000 2.012 181 L HA -0.131 4.209 4.340 0.001 0.000 0.210 181 L C 2.335 179.298 176.870 0.155 0.000 1.073 181 L CA 2.335 57.240 54.840 0.108 0.000 0.748 181 L CB -1.223 40.878 42.059 0.070 0.000 0.891 181 L HN 0.149 nan 8.230 nan 0.000 0.431 182 G N -1.430 107.457 108.800 0.146 0.000 2.421 182 G HA2 -0.269 3.692 3.960 0.001 0.000 0.216 182 G HA3 -0.269 3.692 3.960 0.001 0.000 0.216 182 G C 1.596 176.705 174.900 0.349 0.000 1.171 182 G CA 1.000 46.245 45.100 0.241 0.000 0.775 182 G HN 0.553 nan 8.290 nan 0.000 0.543 183 C N 0.732 120.160 119.300 0.213 0.000 2.429 183 C HA -0.027 4.434 4.460 0.001 0.000 0.277 183 C C 2.838 177.914 174.990 0.143 0.000 1.262 183 C CA 0.844 59.962 59.018 0.167 0.000 1.733 183 C CB -0.909 26.896 27.740 0.108 0.000 2.010 183 C HN 0.431 nan 8.230 nan 0.000 0.483 184 N N 0.815 119.596 118.700 0.135 0.000 2.166 184 N HA -0.122 4.619 4.740 0.001 0.000 0.186 184 N C 1.539 177.126 175.510 0.128 0.000 1.019 184 N CA 1.243 54.362 53.050 0.115 0.000 0.856 184 N CB -0.520 38.033 38.487 0.110 0.000 0.993 184 N HN 0.438 nan 8.380 nan 0.000 0.426 185 M N 1.036 120.745 119.600 0.182 0.000 2.156 185 M HA 0.100 4.581 4.480 0.001 0.000 0.264 185 M C 1.837 178.215 176.300 0.130 0.000 1.067 185 M CA 1.098 56.514 55.300 0.193 0.000 1.131 185 M CB -0.551 32.239 32.600 0.318 0.000 1.368 185 M HN 0.121 nan 8.290 nan 0.000 0.416 186 A N -0.963 121.922 122.820 0.109 0.000 1.908 186 A HA -0.145 4.176 4.320 0.001 0.000 0.218 186 A C 2.241 179.859 177.584 0.057 0.000 1.181 186 A CA 2.294 54.317 52.037 -0.024 0.000 0.627 186 A CB -1.144 17.837 19.000 -0.033 0.000 0.818 186 A HN 0.601 nan 8.150 nan 0.000 0.445 187 S N -0.548 115.192 115.700 0.066 0.000 2.368 187 S HA -0.108 4.362 4.470 0.001 0.000 0.224 187 S C 1.840 176.462 174.600 0.037 0.000 1.029 187 S CA 1.266 59.491 58.200 0.042 0.000 0.988 187 S CB -0.447 62.779 63.200 0.042 0.000 0.838 187 S HN 0.465 nan 8.310 nan 0.000 0.462 188 L N 2.199 123.458 121.223 0.060 0.000 2.042 188 L HA -0.090 4.251 4.340 0.001 0.000 0.210 188 L C 2.379 179.292 176.870 0.071 0.000 1.076 188 L CA 1.858 56.735 54.840 0.061 0.000 0.749 188 L CB -1.118 40.988 42.059 0.078 0.000 0.893 188 L HN 0.256 nan 8.230 nan 0.000 0.432 189 A N 0.042 122.922 122.820 0.100 0.000 1.873 189 A HA -0.297 4.023 4.320 0.001 0.000 0.218 189 A C 2.178 179.861 177.584 0.165 0.000 1.193 189 A CA 2.140 54.276 52.037 0.165 0.000 0.629 189 A CB -0.916 18.206 19.000 0.202 0.000 0.826 189 A HN 0.737 nan 8.150 nan 0.000 0.447 190 E N -0.225 120.000 120.200 0.042 0.000 2.150 190 E HA 0.018 4.369 4.350 0.001 0.000 0.193 190 E C 2.005 178.515 176.600 -0.150 0.000 0.985 190 E CA 1.026 57.265 56.400 -0.269 0.000 0.814 190 E CB -0.440 28.949 29.700 -0.519 0.000 0.752 190 E HN 0.477 nan 8.360 nan 0.000 0.466 191 A N 1.938 124.718 122.820 -0.067 0.000 1.902 191 A HA -0.103 4.217 4.320 0.001 0.000 0.217 191 A C 2.318 179.891 177.584 -0.018 0.000 1.181 191 A CA 1.259 53.271 52.037 -0.042 0.000 0.623 191 A CB -0.687 18.304 19.000 -0.014 0.000 0.818 191 A HN 0.275 nan 8.150 nan 0.000 0.443 192 L N -0.646 120.586 121.223 0.014 0.000 2.056 192 L HA -0.133 4.207 4.340 0.001 0.000 0.207 192 L C 2.518 179.405 176.870 0.029 0.000 1.078 192 L CA 0.914 55.774 54.840 0.033 0.000 0.749 192 L CB -0.520 41.577 42.059 0.064 0.000 0.901 192 L HN 0.243 nan 8.230 nan 0.000 0.433 193 V N -0.049 119.882 119.914 0.029 0.000 2.343 193 V HA -0.292 3.828 4.120 0.001 0.000 0.247 193 V C 2.406 178.493 176.094 -0.012 0.000 1.051 193 V CA 1.589 63.905 62.300 0.027 0.000 1.036 193 V CB -0.416 31.437 31.823 0.050 0.000 0.654 193 V HN 0.311 nan 8.190 nan 0.000 0.451 194 L N 1.393 122.586 121.223 -0.050 0.000 2.012 194 L HA -0.080 4.261 4.340 0.001 0.000 0.210 194 L C 2.371 179.225 176.870 -0.027 0.000 1.073 194 L CA 2.557 57.365 54.840 -0.054 0.000 0.748 194 L CB -1.355 40.659 42.059 -0.076 0.000 0.891 194 L HN 0.278 nan 8.230 nan 0.000 0.431 195 G N -1.240 107.550 108.800 -0.016 0.000 2.446 195 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 195 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 195 G C 1.544 176.445 174.900 0.002 0.000 1.168 195 G CA 1.110 46.207 45.100 -0.005 0.000 0.771 195 G HN 0.343 nan 8.290 nan 0.000 0.551 196 V N 0.941 120.861 119.914 0.009 0.000 2.343 196 V HA -0.148 3.973 4.120 0.001 0.000 0.247 196 V C 2.688 178.788 176.094 0.010 0.000 1.051 196 V CA 2.253 64.562 62.300 0.015 0.000 1.036 196 V CB -0.378 31.461 31.823 0.027 0.000 0.654 196 V HN 0.370 nan 8.190 nan 0.000 0.451 197 K N 0.229 120.632 120.400 0.005 0.000 2.103 197 K HA -0.163 4.158 4.320 0.001 0.000 0.207 197 K C 1.721 178.319 176.600 -0.003 0.000 1.048 197 K CA 1.969 58.256 56.287 0.000 0.000 0.930 197 K CB -0.763 31.732 32.500 -0.008 0.000 0.716 197 K HN 0.549 nan 8.250 nan 0.000 0.444 198 C N -0.013 119.283 119.300 -0.006 0.000 2.573 198 C HA 0.387 4.848 4.460 0.001 0.000 0.273 198 C C 1.210 176.199 174.990 -0.002 0.000 1.346 198 C CA 0.183 59.197 59.018 -0.007 0.000 1.702 198 C CB -1.307 26.427 27.740 -0.011 0.000 1.751 198 C HN 0.728 nan 8.230 nan 0.000 0.583 199 G N 0.540 109.341 108.800 0.001 0.000 2.131 199 G HA2 -0.198 3.763 3.960 0.001 0.000 0.223 199 G HA3 -0.198 3.763 3.960 0.001 0.000 0.223 199 G C -0.145 174.758 174.900 0.005 0.000 0.990 199 G CA -0.405 44.697 45.100 0.003 0.000 0.671 199 G HN 0.514 nan 8.290 nan 0.000 0.521 200 L N 0.462 121.689 121.223 0.005 0.000 2.312 200 L HA 0.448 4.788 4.340 0.001 0.000 0.281 200 L C 0.942 177.818 176.870 0.011 0.000 1.070 200 L CA -0.746 54.098 54.840 0.007 0.000 0.805 200 L CB 1.081 43.143 42.059 0.006 0.000 1.174 200 L HN 0.011 nan 8.230 nan 0.000 0.434 201 K N 3.571 123.978 120.400 0.010 0.000 2.326 201 K HA 0.135 4.456 4.320 0.001 0.000 0.275 201 K C -1.584 175.025 176.600 0.015 0.000 1.018 201 K CA -1.482 54.812 56.287 0.013 0.000 0.962 201 K CB 0.943 33.449 32.500 0.010 0.000 0.953 201 K HN 0.256 nan 8.250 nan 0.000 0.475 202 P HA -0.205 nan 4.420 nan 0.000 0.216 202 P C 0.399 177.710 177.300 0.018 0.000 1.150 202 P CA 1.372 64.487 63.100 0.024 0.000 0.843 202 P CB 0.290 32.008 31.700 0.030 0.000 0.787 203 E N -1.191 119.017 120.200 0.012 0.000 2.085 203 E HA -0.136 4.215 4.350 0.001 0.000 0.194 203 E C 1.997 178.601 176.600 0.008 0.000 0.994 203 E CA 1.754 58.158 56.400 0.007 0.000 0.801 203 E CB -1.219 28.483 29.700 0.004 0.000 0.743 203 E HN 0.233 nan 8.360 nan 0.000 0.453 204 T N 0.415 114.973 114.554 0.008 0.000 2.777 204 T HA -0.114 4.237 4.350 0.001 0.000 0.266 204 T C 1.852 176.557 174.700 0.009 0.000 1.040 204 T CA 1.189 63.294 62.100 0.007 0.000 1.141 204 T CB -0.159 68.713 68.868 0.006 0.000 0.868 204 T HN 0.112 nan 8.240 nan 0.000 0.444 205 M N 0.828 120.434 119.600 0.011 0.000 2.117 205 M HA -0.130 4.350 4.480 0.001 0.000 0.262 205 M C 2.660 178.969 176.300 0.014 0.000 1.065 205 M CA 1.471 56.779 55.300 0.013 0.000 1.114 205 M CB -0.432 32.178 32.600 0.016 0.000 1.361 205 M HN 0.248 nan 8.290 nan 0.000 0.408 206 Q N 0.434 120.243 119.800 0.014 0.000 2.096 206 Q HA -0.274 4.067 4.340 0.001 0.000 0.204 206 Q C 1.840 177.846 176.000 0.010 0.000 0.982 206 Q CA 2.146 57.957 55.803 0.013 0.000 0.850 206 Q CB 0.000 28.745 28.738 0.011 0.000 0.901 206 Q HN 0.429 nan 8.270 nan 0.000 0.422 207 E N 0.178 120.383 120.200 0.008 0.000 2.031 207 E HA -0.181 4.169 4.350 0.001 0.000 0.193 207 E C 1.688 178.293 176.600 0.008 0.000 0.994 207 E CA 1.504 57.908 56.400 0.007 0.000 0.800 207 E CB -0.256 29.447 29.700 0.005 0.000 0.752 207 E HN 0.354 nan 8.360 nan 0.000 0.447 208 I N 0.404 120.979 120.570 0.008 0.000 2.193 208 I HA -0.133 4.037 4.170 0.001 0.000 0.240 208 I C 2.357 178.480 176.117 0.010 0.000 1.084 208 I CA 1.053 62.358 61.300 0.008 0.000 1.365 208 I CB -0.377 37.627 38.000 0.007 0.000 1.064 208 I HN 0.200 nan 8.210 nan 0.000 0.410 209 I N 0.152 120.729 120.570 0.011 0.000 2.315 209 I HA -0.159 4.011 4.170 0.001 0.000 0.248 209 I C 2.533 178.659 176.117 0.015 0.000 1.117 209 I CA 1.337 62.645 61.300 0.013 0.000 1.404 209 I CB -0.948 37.061 38.000 0.015 0.000 1.071 209 I HN 0.287 nan 8.210 nan 0.000 0.419 210 G N 0.780 109.588 108.800 0.014 0.000 2.462 210 G HA2 -0.226 3.734 3.960 0.001 0.000 0.220 210 G HA3 -0.226 3.734 3.960 0.001 0.000 0.220 210 G C 1.683 176.593 174.900 0.016 0.000 1.121 210 G CA 0.635 45.744 45.100 0.015 0.000 0.758 210 G HN 0.344 nan 8.290 nan 0.000 0.559 211 K N -0.196 120.213 120.400 0.014 0.000 2.374 211 K HA 0.241 4.561 4.320 0.001 0.000 0.196 211 K C 0.417 177.026 176.600 0.014 0.000 1.023 211 K CA -0.095 56.200 56.287 0.014 0.000 1.103 211 K CB 0.588 33.095 32.500 0.011 0.000 0.848 211 K HN 0.235 nan 8.250 nan 0.000 0.528 212 S N -0.769 114.939 115.700 0.014 0.000 2.837 212 S HA 0.084 4.554 4.470 0.001 0.000 0.314 212 S C 0.952 175.562 174.600 0.015 0.000 1.098 212 S CA -0.682 57.525 58.200 0.013 0.000 0.903 212 S CB 1.450 64.656 63.200 0.010 0.000 1.310 212 S HN 0.186 nan 8.310 nan 0.000 0.581 213 S N 0.138 115.847 115.700 0.014 0.000 2.522 213 S HA 0.054 4.525 4.470 0.001 0.000 0.227 213 S C 1.579 176.190 174.600 0.018 0.000 0.986 213 S CA 0.596 58.805 58.200 0.015 0.000 0.929 213 S CB -0.710 62.497 63.200 0.012 0.000 0.769 213 S HN 0.836 nan 8.310 nan 0.000 0.529 214 G N 2.220 111.030 108.800 0.017 0.000 2.744 214 G HA2 0.016 3.976 3.960 0.001 0.000 0.211 214 G HA3 0.016 3.976 3.960 0.001 0.000 0.211 214 G C 0.631 175.547 174.900 0.027 0.000 1.143 214 G CA -0.508 44.604 45.100 0.020 0.000 0.788 214 G HN 0.726 nan 8.290 nan 0.000 0.534 215 R N 0.398 120.915 120.500 0.028 0.000 2.643 215 R HA 0.409 4.749 4.340 0.001 0.000 0.270 215 R C -0.523 175.805 176.300 0.046 0.000 1.061 215 R CA 0.425 56.545 56.100 0.034 0.000 1.107 215 R CB 0.508 30.827 30.300 0.032 0.000 0.999 215 R HN 0.134 nan 8.270 nan 0.000 0.460 216 S N 1.413 117.145 115.700 0.055 0.000 2.596 216 S HA 0.089 4.559 4.470 0.001 0.000 0.270 216 S C 0.078 174.738 174.600 0.100 0.000 1.155 216 S CA -0.887 57.364 58.200 0.085 0.000 0.827 216 S CB 0.780 64.031 63.200 0.085 0.000 1.130 216 S HN 0.764 nan 8.310 nan 0.000 0.467 217 Y N 1.853 122.173 120.300 0.033 0.000 2.165 217 Y HA -0.036 4.515 4.550 0.001 0.000 0.286 217 Y C 2.482 178.412 175.900 0.051 0.000 1.155 217 Y CA 2.449 60.570 58.100 0.036 0.000 1.164 217 Y CB -0.916 37.557 38.460 0.022 0.000 0.978 217 Y HN 0.917 nan 8.280 nan 0.000 0.513 218 A N 0.843 123.708 122.820 0.075 0.000 1.884 218 A HA -0.347 3.974 4.320 0.001 0.000 0.219 218 A C 2.492 180.050 177.584 -0.042 0.000 1.197 218 A CA 2.485 54.538 52.037 0.027 0.000 0.637 218 A CB -1.087 17.981 19.000 0.113 0.000 0.827 218 A HN 0.701 nan 8.150 nan 0.000 0.450 219 M N -0.966 118.627 119.600 -0.013 0.000 2.099 219 M HA -0.170 4.310 4.480 0.001 0.000 0.262 219 M C 2.157 178.426 176.300 -0.052 0.000 1.067 219 M CA 2.383 57.680 55.300 -0.004 0.000 1.124 219 M CB -0.281 32.329 32.600 0.018 0.000 1.353 219 M HN 0.625 nan 8.290 nan 0.000 0.410 220 E N -0.022 120.113 120.200 -0.108 0.000 2.086 220 E HA -0.259 4.092 4.350 0.001 0.000 0.200 220 E C 1.714 178.189 176.600 -0.208 0.000 1.012 220 E CA 1.754 58.067 56.400 -0.145 0.000 0.812 220 E CB -0.135 29.472 29.700 -0.154 0.000 0.743 220 E HN 0.665 nan 8.360 nan 0.000 0.453 221 A N 0.104 122.685 122.820 -0.399 0.000 1.970 221 A HA -0.062 4.258 4.320 0.001 0.000 0.216 221 A C 1.903 179.513 177.584 0.042 0.000 1.170 221 A CA 1.007 52.873 52.037 -0.286 0.000 0.645 221 A CB 0.043 18.719 19.000 -0.541 0.000 0.816 221 A HN 0.036 nan 8.150 nan 0.000 0.447 222 K N -1.678 118.763 120.400 0.068 0.000 2.350 222 K HA 0.216 4.536 4.320 0.001 0.000 0.196 222 K C 1.739 178.480 176.600 0.235 0.000 1.084 222 K CA 0.789 57.235 56.287 0.265 0.000 0.967 222 K CB -0.522 32.072 32.500 0.157 0.000 0.950 222 K HN 0.425 nan 8.250 nan 0.000 0.512 223 M N 2.152 121.819 119.600 0.112 0.000 2.082 223 M HA -0.187 4.294 4.480 0.001 0.000 0.258 223 M C 2.009 178.341 176.300 0.052 0.000 1.071 223 M CA 1.950 57.300 55.300 0.083 0.000 1.103 223 M CB -0.265 32.361 32.600 0.044 0.000 1.307 223 M HN 0.222 nan 8.290 nan 0.000 0.409 224 E N -0.839 119.370 120.200 0.015 0.000 2.051 224 E HA -0.198 4.153 4.350 0.001 0.000 0.189 224 E C 2.109 178.655 176.600 -0.090 0.000 0.979 224 E CA 1.124 57.506 56.400 -0.031 0.000 0.803 224 E CB -0.161 29.517 29.700 -0.036 0.000 0.761 224 E HN 0.536 nan 8.360 nan 0.000 0.451 225 K N -0.929 119.396 120.400 -0.125 0.000 2.097 225 K HA -0.114 4.206 4.320 0.001 0.000 0.205 225 K C 1.342 177.608 176.600 -0.557 0.000 1.050 225 K CA 1.365 57.435 56.287 -0.362 0.000 0.938 225 K CB 0.077 32.286 32.500 -0.485 0.000 0.718 225 K HN 0.096 nan 8.250 nan 0.000 0.442 226 F N -0.610 119.248 119.950 -0.152 0.000 2.532 226 F HA 0.197 4.724 4.527 0.001 0.000 0.278 226 F C 1.892 177.351 175.800 -0.568 0.000 0.975 226 F CA -0.240 57.554 58.000 -0.344 0.000 1.292 226 F CB -0.134 38.792 39.000 -0.123 0.000 1.112 226 F HN -0.168 nan 8.300 nan 0.000 0.703 227 I N 0.114 120.698 120.570 0.023 0.000 2.133 227 I HA -0.280 3.891 4.170 0.001 0.000 0.238 227 I C 2.220 178.336 176.117 -0.002 0.000 1.074 227 I CA 1.648 63.011 61.300 0.105 0.000 1.342 227 I CB -0.400 37.734 38.000 0.223 0.000 1.053 227 I HN 0.125 nan 8.210 nan 0.000 0.404 228 M N 0.167 119.758 119.600 -0.016 0.000 2.319 228 M HA -0.115 4.365 4.480 0.001 0.000 0.265 228 M C 2.503 178.762 176.300 -0.069 0.000 1.068 228 M CA 1.595 56.882 55.300 -0.022 0.000 1.118 228 M CB -0.378 32.213 32.600 -0.014 0.000 1.395 228 M HN 0.357 nan 8.290 nan 0.000 0.435 229 S N -0.228 115.390 115.700 -0.136 0.000 2.406 229 S HA 0.033 4.503 4.470 0.001 0.000 0.228 229 S C 1.801 176.296 174.600 -0.175 0.000 1.020 229 S CA 1.030 59.133 58.200 -0.162 0.000 0.965 229 S CB -0.557 62.510 63.200 -0.222 0.000 0.798 229 S HN 0.646 nan 8.310 nan 0.000 0.488 230 G N 1.107 109.738 108.800 -0.282 0.000 2.184 230 G HA2 -0.258 3.703 3.960 0.001 0.000 0.264 230 G HA3 -0.258 3.703 3.960 0.001 0.000 0.264 230 G C -0.196 174.483 174.900 -0.369 0.000 0.975 230 G CA 0.339 45.277 45.100 -0.269 0.000 0.642 230 G HN 0.720 nan 8.290 nan 0.000 0.536 231 D N -0.182 119.967 120.400 -0.419 0.000 2.428 231 D HA 0.538 5.178 4.640 0.001 0.000 0.221 231 D C 0.542 176.711 176.300 -0.220 0.000 1.123 231 D CA -0.902 52.964 54.000 -0.223 0.000 0.869 231 D CB -0.180 40.523 40.800 -0.161 0.000 1.032 231 D HN 0.056 nan 8.370 nan 0.000 0.506 232 F N 1.791 121.862 119.950 0.201 0.000 2.641 232 F HA 0.356 4.883 4.527 0.000 0.000 0.302 232 F C 1.342 177.286 175.800 0.241 0.000 1.098 232 F CA -0.526 57.647 58.000 0.289 0.000 1.318 232 F CB -0.046 39.041 39.000 0.145 0.000 1.035 232 F HN 0.309 nan 8.300 nan 0.000 0.551 233 A N 0.385 123.390 122.820 0.308 0.000 2.445 233 A HA 0.540 4.861 4.320 0.001 0.000 0.242 233 A C 1.166 178.924 177.584 0.290 0.000 1.075 233 A CA 0.588 52.758 52.037 0.223 0.000 0.777 233 A CB -0.587 18.490 19.000 0.129 0.000 1.013 233 A HN 0.721 nan 8.150 nan 0.000 0.493 234 G N 0.970 109.897 108.800 0.212 0.000 2.539 234 G HA2 0.336 4.296 3.960 0.001 0.000 0.256 234 G HA3 0.336 4.296 3.960 0.001 0.000 0.256 234 G C 1.424 176.481 174.900 0.261 0.000 1.233 234 G CA 0.763 45.995 45.100 0.220 0.000 0.936 234 G HN 3.022 nan 8.290 nan 0.000 0.571 235 G N -1.034 107.967 108.800 0.335 0.000 2.550 235 G HA2 0.186 4.147 3.960 0.001 0.000 0.277 235 G HA3 0.186 4.147 3.960 0.001 0.000 0.277 235 G C 0.145 175.169 174.900 0.206 0.000 1.190 235 G CA 1.011 46.268 45.100 0.262 0.000 0.971 235 G HN 2.213 nan 8.290 nan 0.000 0.559 236 F N 2.769 122.671 119.950 -0.079 0.000 2.403 236 F HA 0.722 5.250 4.527 0.001 0.000 0.355 236 F C 0.723 176.481 175.800 -0.070 0.000 1.119 236 F CA -0.400 57.570 58.000 -0.050 0.000 1.007 236 F CB 0.832 39.805 39.000 -0.045 0.000 1.194 236 F HN 1.127 nan 8.300 nan 0.000 0.443 237 A N 7.328 129.884 122.820 -0.440 0.000 2.567 237 A HA 0.030 4.350 4.320 0.001 0.000 0.240 237 A C 1.590 178.881 177.584 -0.489 0.000 1.053 237 A CA 0.117 51.934 52.037 -0.367 0.000 0.755 237 A CB 0.010 18.848 19.000 -0.271 0.000 0.978 237 A HN 1.089 nan 8.150 nan 0.000 0.507 238 M N 1.212 120.646 119.600 -0.276 0.000 2.144 238 M HA -0.190 4.291 4.480 0.001 0.000 0.260 238 M C 0.941 177.087 176.300 -0.257 0.000 1.067 238 M CA 2.266 57.424 55.300 -0.236 0.000 1.095 238 M CB -0.268 32.285 32.600 -0.079 0.000 1.365 238 M HN 0.858 nan 8.290 nan 0.000 0.406 239 D N 0.456 120.728 120.400 -0.215 0.000 2.123 239 D HA -0.149 4.492 4.640 0.001 0.000 0.196 239 D C 2.003 178.197 176.300 -0.176 0.000 0.992 239 D CA 1.371 55.279 54.000 -0.154 0.000 0.833 239 D CB -0.337 40.389 40.800 -0.124 0.000 0.954 239 D HN 0.431 nan 8.370 nan 0.000 0.455 240 L N 0.239 121.254 121.223 -0.347 0.000 2.109 240 L HA -0.163 4.178 4.340 0.001 0.000 0.207 240 L C 2.516 179.183 176.870 -0.338 0.000 1.086 240 L CA 0.715 55.330 54.840 -0.375 0.000 0.760 240 L CB -0.306 41.413 42.059 -0.567 0.000 0.910 240 L HN -0.019 nan 8.230 nan 0.000 0.437 241 Q N -0.082 119.398 119.800 -0.535 0.000 2.124 241 Q HA -0.274 4.066 4.340 0.001 0.000 0.202 241 Q C 2.100 177.926 176.000 -0.289 0.000 0.977 241 Q CA 1.920 57.560 55.803 -0.271 0.000 0.850 241 Q CB -0.263 28.209 28.738 -0.444 0.000 0.901 241 Q HN 0.514 nan 8.270 nan 0.000 0.429 242 H N -0.008 118.833 119.070 -0.381 0.000 2.357 242 H HA -0.025 4.532 4.556 0.001 0.000 0.301 242 H C 1.878 177.139 175.328 -0.111 0.000 1.082 242 H CA 2.066 57.982 56.048 -0.220 0.000 1.342 242 H CB 0.041 29.717 29.762 -0.142 0.000 1.389 242 H HN 0.268 nan 8.280 nan 0.000 0.511 243 K N -0.014 120.349 120.400 -0.062 0.000 2.063 243 K HA -0.182 4.139 4.320 0.001 0.000 0.208 243 K C 1.455 178.007 176.600 -0.080 0.000 1.048 243 K CA 1.977 58.226 56.287 -0.063 0.000 0.928 243 K CB -0.040 32.449 32.500 -0.018 0.000 0.713 243 K HN 0.347 nan 8.250 nan 0.000 0.442 244 D N 0.845 121.213 120.400 -0.052 0.000 2.117 244 D HA -0.146 4.495 4.640 0.001 0.000 0.197 244 D C 2.022 178.288 176.300 -0.056 0.000 0.987 244 D CA 0.999 54.988 54.000 -0.018 0.000 0.829 244 D CB -0.158 40.672 40.800 0.050 0.000 0.961 244 D HN 0.238 nan 8.370 nan 0.000 0.460 245 L N 0.523 121.681 121.223 -0.109 0.000 2.083 245 L HA -0.082 4.259 4.340 0.001 0.000 0.209 245 L C 2.563 179.358 176.870 -0.124 0.000 1.083 245 L CA 1.364 56.142 54.840 -0.103 0.000 0.752 245 L CB -0.635 41.359 42.059 -0.108 0.000 0.899 245 L HN 0.082 nan 8.230 nan 0.000 0.433 246 G N -0.025 108.658 108.800 -0.195 0.000 2.422 246 G HA2 -0.209 3.752 3.960 0.001 0.000 0.218 246 G HA3 -0.209 3.752 3.960 0.001 0.000 0.218 246 G C 1.631 176.488 174.900 -0.073 0.000 1.146 246 G CA 0.522 45.533 45.100 -0.149 0.000 0.769 246 G HN 0.235 nan 8.290 nan 0.000 0.547 247 L N 0.609 121.798 121.223 -0.056 0.000 2.083 247 L HA -0.048 4.293 4.340 0.001 0.000 0.209 247 L C 3.408 180.266 176.870 -0.021 0.000 1.083 247 L CA 0.925 55.749 54.840 -0.027 0.000 0.752 247 L CB -0.374 41.678 42.059 -0.012 0.000 0.899 247 L HN 0.307 nan 8.230 nan 0.000 0.433 248 A N 0.274 123.079 122.820 -0.025 0.000 1.883 248 A HA -0.185 4.136 4.320 0.001 0.000 0.217 248 A C 2.234 179.810 177.584 -0.015 0.000 1.186 248 A CA 1.525 53.553 52.037 -0.016 0.000 0.624 248 A CB -0.744 18.249 19.000 -0.012 0.000 0.822 248 A HN 0.364 nan 8.150 nan 0.000 0.444 249 L N -0.846 120.364 121.223 -0.022 0.000 2.083 249 L HA -0.194 4.147 4.340 0.001 0.000 0.209 249 L C 2.666 179.529 176.870 -0.013 0.000 1.083 249 L CA 1.701 56.531 54.840 -0.016 0.000 0.752 249 L CB -0.529 41.517 42.059 -0.022 0.000 0.899 249 L HN 0.598 nan 8.230 nan 0.000 0.433 250 E N 0.622 120.812 120.200 -0.016 0.000 2.051 250 E HA -0.258 4.092 4.350 0.001 0.000 0.192 250 E C 2.226 178.821 176.600 -0.008 0.000 0.991 250 E CA 1.319 57.713 56.400 -0.011 0.000 0.799 250 E CB 0.024 29.717 29.700 -0.011 0.000 0.748 250 E HN 0.459 nan 8.360 nan 0.000 0.449 251 A N 0.759 123.575 122.820 -0.008 0.000 1.933 251 A HA -0.085 4.236 4.320 0.001 0.000 0.218 251 A C 2.408 179.989 177.584 -0.005 0.000 1.175 251 A CA 1.695 53.728 52.037 -0.006 0.000 0.628 251 A CB -1.114 17.882 19.000 -0.006 0.000 0.814 251 A HN 0.455 nan 8.150 nan 0.000 0.444 252 G N -0.154 108.643 108.800 -0.005 0.000 2.418 252 G HA2 -0.288 3.672 3.960 0.001 0.000 0.217 252 G HA3 -0.288 3.672 3.960 0.001 0.000 0.217 252 G C 1.638 176.536 174.900 -0.003 0.000 1.158 252 G CA 1.290 46.389 45.100 -0.003 0.000 0.771 252 G HN 0.622 nan 8.290 nan 0.000 0.545 253 K N 0.548 120.946 120.400 -0.003 0.000 2.026 253 K HA -0.084 4.237 4.320 0.001 0.000 0.208 253 K C 2.342 178.940 176.600 -0.003 0.000 1.048 253 K CA 1.595 57.880 56.287 -0.002 0.000 0.929 253 K CB -0.197 32.302 32.500 -0.002 0.000 0.713 253 K HN 0.388 nan 8.250 nan 0.000 0.439 254 E N -0.853 119.345 120.200 -0.004 0.000 2.150 254 E HA -0.102 4.248 4.350 0.001 0.000 0.193 254 E C 1.645 178.242 176.600 -0.004 0.000 0.985 254 E CA 1.061 57.459 56.400 -0.004 0.000 0.814 254 E CB 0.021 29.719 29.700 -0.005 0.000 0.752 254 E HN 0.544 nan 8.360 nan 0.000 0.466 255 G N 0.222 109.020 108.800 -0.004 0.000 3.088 255 G HA2 -0.068 3.893 3.960 0.001 0.000 0.217 255 G HA3 -0.068 3.893 3.960 0.001 0.000 0.217 255 G C -0.042 174.856 174.900 -0.004 0.000 1.159 255 G CA -0.377 44.721 45.100 -0.005 0.000 0.760 255 G HN 0.070 nan 8.290 nan 0.000 0.550 256 N N -0.481 118.217 118.700 -0.003 0.000 2.714 256 N HA -0.145 4.595 4.740 0.001 0.000 0.253 256 N C -0.526 174.983 175.510 -0.002 0.000 1.024 256 N CA 0.798 53.847 53.050 -0.002 0.000 0.726 256 N CB -1.302 37.184 38.487 -0.002 0.000 0.908 256 N HN 0.183 nan 8.380 nan 0.000 0.542 257 V N 1.016 120.929 119.914 -0.001 0.000 2.350 257 V HA 0.329 4.450 4.120 0.001 0.000 0.285 257 V C -1.850 174.244 176.094 0.001 0.000 1.014 257 V CA -1.402 60.897 62.300 -0.001 0.000 0.831 257 V CB 1.929 33.751 31.823 -0.002 0.000 1.000 257 V HN -0.008 nan 8.190 nan 0.000 0.433 258 P HA 0.274 nan 4.420 nan 0.000 0.268 258 P C -0.486 176.818 177.300 0.007 0.000 1.205 258 P CA 0.071 63.174 63.100 0.005 0.000 0.771 258 P CB 0.483 32.186 31.700 0.005 0.000 0.858 259 L N 4.745 125.974 121.223 0.010 0.000 2.625 259 L HA 0.236 4.577 4.340 0.001 0.000 0.255 259 L C -1.479 175.402 176.870 0.019 0.000 1.493 259 L CA -1.245 53.603 54.840 0.013 0.000 0.796 259 L CB 1.514 43.580 42.059 0.011 0.000 1.064 259 L HN 0.285 nan 8.230 nan 0.000 0.516 260 P HA -0.170 nan 4.420 nan 0.000 0.215 260 P C 1.624 178.943 177.300 0.032 0.000 1.153 260 P CA 1.396 64.510 63.100 0.023 0.000 0.853 260 P CB 0.285 31.996 31.700 0.018 0.000 0.788 261 M N -0.610 119.009 119.600 0.033 0.000 2.132 261 M HA -0.070 4.411 4.480 0.001 0.000 0.263 261 M C 2.113 178.448 176.300 0.059 0.000 1.065 261 M CA 1.773 57.099 55.300 0.043 0.000 1.122 261 M CB -2.237 30.387 32.600 0.040 0.000 1.365 261 M HN -0.029 nan 8.290 nan 0.000 0.411 262 T N 1.424 116.009 114.554 0.052 0.000 2.684 262 T HA -0.089 4.262 4.350 0.001 0.000 0.267 262 T C 1.950 176.688 174.700 0.062 0.000 1.036 262 T CA 1.752 63.887 62.100 0.058 0.000 1.148 262 T CB -0.405 68.484 68.868 0.035 0.000 0.863 262 T HN 0.487 nan 8.240 nan 0.000 0.436 263 A N 1.174 124.022 122.820 0.047 0.000 1.908 263 A HA -0.114 4.206 4.320 0.001 0.000 0.218 263 A C 2.248 179.872 177.584 0.067 0.000 1.181 263 A CA 1.956 54.021 52.037 0.046 0.000 0.627 263 A CB -0.646 18.375 19.000 0.034 0.000 0.818 263 A HN 0.402 nan 8.150 nan 0.000 0.445 264 M N 0.022 119.664 119.600 0.070 0.000 2.099 264 M HA 0.069 4.550 4.480 0.001 0.000 0.262 264 M C 2.213 178.575 176.300 0.104 0.000 1.067 264 M CA 1.582 56.929 55.300 0.080 0.000 1.124 264 M CB -0.797 31.844 32.600 0.068 0.000 1.353 264 M HN 0.371 nan 8.290 nan 0.000 0.410 265 A N -1.053 121.840 122.820 0.121 0.000 1.917 265 A HA -0.202 4.118 4.320 0.001 0.000 0.219 265 A C 2.198 179.952 177.584 0.284 0.000 1.182 265 A CA 2.492 54.636 52.037 0.178 0.000 0.633 265 A CB -1.518 17.625 19.000 0.238 0.000 0.819 265 A HN 0.583 nan 8.150 nan 0.000 0.448 266 T N -0.111 114.578 114.554 0.225 0.000 2.720 266 T HA -0.153 4.197 4.350 0.001 0.000 0.268 266 T C 2.044 176.915 174.700 0.284 0.000 1.037 266 T CA 1.598 63.836 62.100 0.230 0.000 1.144 266 T CB -0.235 68.667 68.868 0.056 0.000 0.864 266 T HN 0.471 nan 8.240 nan 0.000 0.444 267 Q N 0.411 120.314 119.800 0.171 0.000 2.172 267 Q HA 0.139 4.480 4.340 0.001 0.000 0.200 267 Q C 2.414 178.451 176.000 0.062 0.000 0.964 267 Q CA 0.847 56.723 55.803 0.122 0.000 0.855 267 Q CB -0.489 28.299 28.738 0.083 0.000 0.918 267 Q HN 0.559 nan 8.270 nan 0.000 0.444 268 I N -0.244 120.346 120.570 0.033 0.000 2.179 268 I HA -0.245 3.926 4.170 0.001 0.000 0.242 268 I C 1.816 177.808 176.117 -0.207 0.000 1.088 268 I CA 1.047 62.273 61.300 -0.124 0.000 1.357 268 I CB -0.336 37.592 38.000 -0.121 0.000 1.051 268 I HN 0.024 nan 8.210 nan 0.000 0.409 269 F N 1.101 121.053 119.950 0.003 0.000 2.216 269 F HA -0.209 4.318 4.527 0.001 0.000 0.300 269 F C 2.525 178.258 175.800 -0.111 0.000 1.085 269 F CA 1.462 59.452 58.000 -0.017 0.000 1.326 269 F CB -0.512 38.555 39.000 0.111 0.000 1.027 269 F HN 0.055 nan 8.300 nan 0.000 0.497 270 E N 0.328 120.579 120.200 0.084 0.000 2.110 270 E HA -0.108 4.243 4.350 0.001 0.000 0.193 270 E C 2.524 179.051 176.600 -0.122 0.000 0.988 270 E CA 1.348 57.679 56.400 -0.115 0.000 0.804 270 E CB -0.853 28.845 29.700 -0.003 0.000 0.745 270 E HN 0.277 nan 8.360 nan 0.000 0.458 271 G N -0.151 108.574 108.800 -0.125 0.000 2.446 271 G HA2 -0.260 3.701 3.960 0.001 0.000 0.217 271 G HA3 -0.260 3.701 3.960 0.001 0.000 0.217 271 G C 1.657 176.438 174.900 -0.199 0.000 1.168 271 G CA 0.842 45.832 45.100 -0.183 0.000 0.771 271 G HN 0.463 nan 8.290 nan 0.000 0.551 272 G N 0.423 109.102 108.800 -0.202 0.000 2.418 272 G HA2 -0.186 3.775 3.960 0.001 0.000 0.217 272 G HA3 -0.186 3.775 3.960 0.001 0.000 0.217 272 G C 1.974 176.790 174.900 -0.140 0.000 1.158 272 G CA 0.907 45.900 45.100 -0.179 0.000 0.771 272 G HN 0.455 nan 8.290 nan 0.000 0.545 273 R N 0.468 120.887 120.500 -0.136 0.000 2.096 273 R HA 0.074 4.415 4.340 0.001 0.000 0.235 273 R C 3.007 179.232 176.300 -0.126 0.000 1.127 273 R CA 1.085 57.097 56.100 -0.146 0.000 0.968 273 R CB -0.362 29.806 30.300 -0.219 0.000 0.861 273 R HN 0.336 nan 8.270 nan 0.000 0.440 274 A N 0.759 123.504 122.820 -0.125 0.000 1.978 274 A HA -0.154 4.166 4.320 0.001 0.000 0.220 274 A C 1.923 179.451 177.584 -0.093 0.000 1.170 274 A CA 1.374 53.351 52.037 -0.101 0.000 0.636 274 A CB -0.378 18.565 19.000 -0.096 0.000 0.810 274 A HN 0.229 nan 8.150 nan 0.000 0.448 275 M N -1.113 118.421 119.600 -0.109 0.000 2.628 275 M HA 0.186 4.667 4.480 0.001 0.000 0.232 275 M C 1.212 177.460 176.300 -0.086 0.000 1.128 275 M CA 0.719 55.959 55.300 -0.101 0.000 1.040 275 M CB 0.181 32.704 32.600 -0.127 0.000 1.608 275 M HN 0.604 nan 8.290 nan 0.000 0.507 276 G N 0.509 109.259 108.800 -0.083 0.000 2.136 276 G HA2 -0.213 3.748 3.960 0.001 0.000 0.242 276 G HA3 -0.213 3.748 3.960 0.001 0.000 0.242 276 G C 0.214 175.072 174.900 -0.070 0.000 0.989 276 G CA -0.333 44.726 45.100 -0.068 0.000 0.682 276 G HN 0.334 nan 8.290 nan 0.000 0.522 277 L N 1.089 122.257 121.223 -0.091 0.000 2.628 277 L HA 0.355 4.696 4.340 0.001 0.000 0.229 277 L C 2.562 179.380 176.870 -0.085 0.000 1.137 277 L CA 1.076 55.859 54.840 -0.095 0.000 0.909 277 L CB -0.428 41.548 42.059 -0.138 0.000 1.137 277 L HN 0.282 nan 8.230 nan 0.000 0.470 278 G N -0.135 108.613 108.800 -0.086 0.000 2.450 278 G HA2 -0.229 3.732 3.960 0.001 0.000 0.220 278 G HA3 -0.229 3.732 3.960 0.001 0.000 0.220 278 G C 1.715 176.560 174.900 -0.091 0.000 1.130 278 G CA 0.354 45.397 45.100 -0.095 0.000 0.760 278 G HN 0.324 nan 8.290 nan 0.000 0.557 279 R N 0.439 120.901 120.500 -0.064 0.000 2.312 279 R HA 0.173 4.513 4.340 0.001 0.000 0.205 279 R C 0.338 176.624 176.300 -0.024 0.000 0.904 279 R CA -0.056 56.014 56.100 -0.050 0.000 1.052 279 R CB 0.372 30.655 30.300 -0.028 0.000 1.014 279 R HN 0.474 nan 8.270 nan 0.000 0.503 280 E N 1.414 121.604 120.200 -0.017 0.000 2.371 280 E HA -0.008 4.342 4.350 0.001 0.000 0.257 280 E C -0.597 176.003 176.600 -0.001 0.000 1.134 280 E CA -0.402 56.019 56.400 0.035 0.000 0.919 280 E CB 0.564 30.287 29.700 0.039 0.000 1.025 280 E HN -0.034 nan 8.360 nan 0.000 0.438 281 D N 0.493 120.924 120.400 0.050 0.000 2.478 281 D HA -0.110 4.530 4.640 0.001 0.000 0.234 281 D C 1.155 177.417 176.300 -0.062 0.000 1.154 281 D CA 0.139 54.088 54.000 -0.085 0.000 0.874 281 D CB 0.650 41.212 40.800 -0.398 0.000 1.198 281 D HN 0.375 nan 8.370 nan 0.000 0.455 282 M N 1.864 121.424 119.600 -0.067 0.000 2.260 282 M HA -0.164 4.316 4.480 0.001 0.000 0.261 282 M C 1.727 178.144 176.300 0.196 0.000 1.066 282 M CA 1.809 57.147 55.300 0.063 0.000 1.082 282 M CB -0.821 31.788 32.600 0.014 0.000 1.388 282 M HN 0.281 nan 8.290 nan 0.000 0.419 283 S N 0.642 116.400 115.700 0.097 0.000 2.507 283 S HA 0.128 4.599 4.470 0.001 0.000 0.235 283 S C 2.063 176.678 174.600 0.024 0.000 0.988 283 S CA 0.615 58.905 58.200 0.150 0.000 0.944 283 S CB -0.883 62.441 63.200 0.207 0.000 0.762 283 S HN 0.643 nan 8.310 nan 0.000 0.526 284 A N 1.137 123.805 122.820 -0.253 0.000 2.178 284 A HA 0.070 4.390 4.320 0.001 0.000 0.218 284 A C 2.178 179.487 177.584 -0.458 0.000 1.157 284 A CA 1.122 52.650 52.037 -0.847 0.000 0.689 284 A CB -1.007 17.578 19.000 -0.691 0.000 0.787 284 A HN 0.546 nan 8.150 nan 0.000 0.465 285 V N -0.142 119.638 119.914 -0.224 0.000 2.828 285 V HA -0.215 3.905 4.120 0.001 0.000 0.260 285 V C 2.042 177.945 176.094 -0.319 0.000 1.101 285 V CA 1.814 63.946 62.300 -0.281 0.000 1.123 285 V CB -0.461 31.121 31.823 -0.402 0.000 0.704 285 V HN 0.667 nan 8.190 nan 0.000 0.493 286 I N -0.305 120.153 120.570 -0.187 0.000 2.423 286 I HA -0.292 3.878 4.170 0.001 0.000 0.254 286 I C 2.423 178.474 176.117 -0.111 0.000 1.151 286 I CA 1.711 62.978 61.300 -0.055 0.000 1.421 286 I CB -0.183 37.860 38.000 0.073 0.000 1.079 286 I HN 0.326 nan 8.210 nan 0.000 0.431 287 K N -0.117 120.150 120.400 -0.223 0.000 2.152 287 K HA -0.160 4.160 4.320 0.001 0.000 0.206 287 K C 1.912 178.380 176.600 -0.220 0.000 1.048 287 K CA 1.467 57.640 56.287 -0.190 0.000 0.933 287 K CB -0.205 32.152 32.500 -0.237 0.000 0.721 287 K HN 0.261 nan 8.250 nan 0.000 0.447 288 V N 0.321 120.004 119.914 -0.385 0.000 2.250 288 V HA -0.275 3.845 4.120 0.001 0.000 0.250 288 V C 1.821 177.647 176.094 -0.447 0.000 1.060 288 V CA 2.054 64.021 62.300 -0.554 0.000 1.030 288 V CB -0.567 30.683 31.823 -0.955 0.000 0.643 288 V HN 0.457 nan 8.190 nan 0.000 0.445 289 W N -0.238 121.020 121.300 -0.069 0.000 2.476 289 W HA -0.003 4.657 4.660 0.000 0.000 0.281 289 W C 2.477 178.976 176.519 -0.032 0.000 1.230 289 W CA 0.461 57.777 57.345 -0.049 0.000 1.287 289 W CB -0.202 29.229 29.460 -0.048 0.000 1.108 289 W HN 0.212 nan 8.180 nan 0.000 0.567 290 E N 0.711 120.998 120.200 0.146 0.000 2.051 290 E HA -0.315 4.036 4.350 0.001 0.000 0.192 290 E C 2.050 178.683 176.600 0.054 0.000 0.991 290 E CA 1.540 57.993 56.400 0.089 0.000 0.799 290 E CB -0.386 29.350 29.700 0.059 0.000 0.748 290 E HN 0.369 nan 8.360 nan 0.000 0.449 291 Q N 0.468 120.274 119.800 0.010 0.000 2.084 291 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 291 Q C 2.155 178.167 176.000 0.019 0.000 0.978 291 Q CA 1.341 57.142 55.803 -0.004 0.000 0.844 291 Q CB -0.018 28.692 28.738 -0.046 0.000 0.898 291 Q HN 0.272 nan 8.270 nan 0.000 0.426 292 M N -0.177 119.450 119.600 0.045 0.000 2.200 292 M HA -0.102 4.378 4.480 0.001 0.000 0.265 292 M C 1.823 178.175 176.300 0.088 0.000 1.066 292 M CA 1.902 57.248 55.300 0.077 0.000 1.127 292 M CB 0.134 32.821 32.600 0.146 0.000 1.379 292 M HN 0.375 nan 8.290 nan 0.000 0.420 293 T N -4.046 110.571 114.554 0.105 0.000 3.051 293 T HA 0.311 4.661 4.350 0.001 0.000 0.255 293 T C 1.480 176.211 174.700 0.052 0.000 1.085 293 T CA 0.750 62.897 62.100 0.077 0.000 1.109 293 T CB 0.245 69.163 68.868 0.084 0.000 0.921 293 T HN 0.596 nan 8.240 nan 0.000 0.488 294 G N 0.954 109.784 108.800 0.051 0.000 2.225 294 G HA2 -0.257 3.704 3.960 0.001 0.000 0.254 294 G HA3 -0.257 3.704 3.960 0.001 0.000 0.254 294 G C 0.154 175.078 174.900 0.041 0.000 0.988 294 G CA 0.012 45.135 45.100 0.038 0.000 0.625 294 G HN 0.726 nan 8.290 nan 0.000 0.527 295 V N 1.278 121.222 119.914 0.050 0.000 2.655 295 V HA 0.509 4.630 4.120 0.001 0.000 0.300 295 V C 0.900 177.028 176.094 0.057 0.000 1.044 295 V CA 0.862 63.191 62.300 0.049 0.000 1.095 295 V CB 1.609 33.462 31.823 0.050 0.000 0.952 295 V HN 0.468 nan 8.190 nan 0.000 0.485 296 S N 3.316 119.047 115.700 0.051 0.000 2.433 296 S HA 0.488 4.959 4.470 0.001 0.000 0.310 296 S C 0.439 175.077 174.600 0.063 0.000 1.097 296 S CA -0.709 57.526 58.200 0.060 0.000 1.103 296 S CB 1.534 64.764 63.200 0.050 0.000 0.992 296 S HN 0.444 nan 8.310 nan 0.000 0.469 297 V N 4.136 124.099 119.914 0.083 0.000 3.048 297 V HA 0.062 4.183 4.120 0.001 0.000 0.241 297 V C 1.845 177.993 176.094 0.090 0.000 1.129 297 V CA 0.973 63.324 62.300 0.084 0.000 1.128 297 V CB -0.052 31.831 31.823 0.100 0.000 0.849 297 V HN 0.939 nan 8.190 nan 0.000 0.475 298 S N 0.889 116.663 115.700 0.123 0.000 2.942 298 S HA 0.317 4.787 4.470 0.001 0.000 0.244 298 S C 0.625 175.270 174.600 0.074 0.000 1.011 298 S CA 0.258 58.542 58.200 0.140 0.000 1.102 298 S CB -0.613 62.755 63.200 0.279 0.000 0.812 298 S HN 0.513 nan 8.310 nan 0.000 0.486 299 G N -0.608 108.223 108.800 0.052 0.000 2.597 299 G HA2 0.707 4.667 3.960 0.001 0.000 0.317 299 G HA3 0.707 4.667 3.960 0.001 0.000 0.317 299 G C 0.303 175.211 174.900 0.014 0.000 1.230 299 G CA -0.343 44.772 45.100 0.025 0.000 0.996 299 G HN 1.217 nan 8.290 nan 0.000 0.490 300 G N 0.000 108.801 108.800 0.001 0.000 5.446 300 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 300 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 300 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 300 G HN 0.000 nan 8.290 nan 0.000 0.925