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 3nro_1_B DATA FIRST_RESID 63 DATA SEQUENCE TLSDLEKKKP FSVLLXGSDX XXXXXXXRAD TIILATANKQ QNAVEXVSIP DATA SEQUENCE RDTKVDXXXX XIGKINASYS NGGPSGTVSA VEKLXPGVPV DYFISINXEG DATA SEQUENCE FKDLVDAVGG ITVYNDIDLT EVNSKFVKGN ITLNGTEALQ YVRIRHEDPR DATA SEQUENCE GDFGRQDRQR DVIIGIANKV ISSXXXXXXX XIXKAVGDNF QTNXTLTDIT DATA SEQUENCE SXAANYSSVL KNVDSQELKG EGEXIYSESY GFDLYYFAPD KTDLERIITX DATA SEQUENCE FKKSLDIT 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 63 T HA 0.000 nan 4.350 nan 0.000 0.228 63 T C 0.000 174.706 174.700 0.011 0.000 1.109 63 T CA 0.000 62.106 62.100 0.009 0.000 1.349 63 T CB 0.000 68.875 68.868 0.011 0.000 0.612 64 L N 2.016 123.247 121.223 0.014 0.000 2.346 64 L HA 0.685 5.025 4.340 0.000 0.000 0.274 64 L C 0.868 177.752 176.870 0.024 0.000 1.007 64 L CA -1.121 53.729 54.840 0.016 0.000 0.818 64 L CB 2.195 44.263 42.059 0.015 0.000 1.284 64 L HN 1.051 nan 8.230 nan 0.000 0.424 65 S N -0.331 115.385 115.700 0.027 0.000 2.576 65 S HA 0.023 4.493 4.470 0.000 0.000 0.272 65 S C 0.626 175.258 174.600 0.053 0.000 1.352 65 S CA -0.629 57.593 58.200 0.037 0.000 1.021 65 S CB 0.877 64.100 63.200 0.038 0.000 0.887 65 S HN 0.616 nan 8.310 nan 0.000 0.542 66 D N 0.417 120.857 120.400 0.067 0.000 2.158 66 D HA -0.101 4.539 4.640 0.000 0.000 0.197 66 D C 1.730 178.111 176.300 0.134 0.000 0.995 66 D CA 0.970 55.025 54.000 0.093 0.000 0.846 66 D CB -0.284 40.575 40.800 0.099 0.000 0.941 66 D HN 0.382 nan 8.370 nan 0.000 0.456 67 L N 1.177 122.480 121.223 0.133 0.000 2.083 67 L HA -0.126 4.214 4.340 0.000 0.000 0.209 67 L C 2.249 179.201 176.870 0.137 0.000 1.083 67 L CA 1.382 56.340 54.840 0.197 0.000 0.752 67 L CB -0.452 41.656 42.059 0.081 0.000 0.899 67 L HN -0.107 nan 8.230 nan 0.000 0.433 68 E N -0.146 120.095 120.200 0.068 0.000 2.150 68 E HA -0.167 4.184 4.350 0.000 0.000 0.193 68 E C 1.951 178.557 176.600 0.010 0.000 0.985 68 E CA 0.845 57.259 56.400 0.025 0.000 0.814 68 E CB -0.022 29.689 29.700 0.018 0.000 0.752 68 E HN 0.445 nan 8.360 nan 0.000 0.466 69 K N 0.493 120.915 120.400 0.037 0.000 2.487 69 K HA 0.038 4.358 4.320 0.000 0.000 0.192 69 K C -0.008 176.608 176.600 0.027 0.000 1.027 69 K CA 0.052 56.356 56.287 0.029 0.000 1.054 69 K CB 0.160 32.687 32.500 0.045 0.000 0.824 69 K HN -0.014 nan 8.250 nan 0.000 0.510 70 K N 1.069 121.484 120.400 0.024 0.000 3.125 70 K HA -0.201 4.119 4.320 0.000 0.000 0.268 70 K C -0.472 176.237 176.600 0.182 0.000 1.078 70 K CA 0.470 56.741 56.287 -0.027 0.000 0.775 70 K CB -1.348 31.057 32.500 -0.158 0.000 1.253 70 K HN 0.210 nan 8.250 nan 0.000 0.486 71 K N 1.940 122.503 120.400 0.273 0.000 2.276 71 K HA 0.196 4.517 4.320 0.000 0.000 0.283 71 K C -2.090 174.755 176.600 0.407 0.000 1.044 71 K CA -1.627 54.819 56.287 0.266 0.000 0.944 71 K CB 0.756 33.373 32.500 0.194 0.000 1.012 71 K HN -0.144 nan 8.250 nan 0.000 0.472 72 P HA 0.015 nan 4.420 nan 0.000 0.268 72 P C -1.027 176.434 177.300 0.268 0.000 1.205 72 P CA 0.051 63.301 63.100 0.249 0.000 0.771 72 P CB 0.205 31.981 31.700 0.127 0.000 0.858 73 F N -0.481 119.478 119.950 0.015 0.000 2.764 73 F HA 0.790 5.317 4.527 0.000 0.000 0.347 73 F C -0.783 175.007 175.800 -0.017 0.000 1.151 73 F CA -1.304 56.711 58.000 0.025 0.000 1.021 73 F CB 0.979 40.043 39.000 0.107 0.000 1.438 73 F HN 0.377 nan 8.300 nan 0.000 0.516 74 S N 0.355 116.204 115.700 0.248 0.000 2.541 74 S HA 0.828 5.298 4.470 0.000 0.000 0.280 74 S C -1.748 172.980 174.600 0.213 0.000 1.112 74 S CA -0.670 57.546 58.200 0.027 0.000 0.925 74 S CB 1.440 64.580 63.200 -0.100 0.000 1.067 74 S HN 0.789 nan 8.310 nan 0.000 0.479 75 V N 2.735 122.712 119.914 0.105 0.000 2.656 75 V HA 0.545 4.665 4.120 0.000 0.000 0.307 75 V C -1.058 175.089 176.094 0.088 0.000 1.051 75 V CA -0.772 61.637 62.300 0.182 0.000 0.893 75 V CB 1.763 33.713 31.823 0.210 0.000 0.999 75 V HN 0.909 nan 8.190 nan 0.000 0.426 76 L N 6.083 127.388 121.223 0.138 0.000 2.255 76 L HA 0.555 4.896 4.340 0.000 0.000 0.289 76 L C -0.339 176.602 176.870 0.118 0.000 1.046 76 L CA 0.546 55.447 54.840 0.103 0.000 0.816 76 L CB 0.478 42.605 42.059 0.113 0.000 1.197 76 L HN 0.506 nan 8.230 nan 0.000 0.427 80 S N 1.247 116.791 115.700 -0.260 0.000 2.589 80 S HA 0.628 5.098 4.470 0.000 0.000 0.265 80 S C 0.017 174.516 174.600 -0.169 0.000 1.342 80 S CA -0.228 57.765 58.200 -0.345 0.000 1.005 80 S CB 2.193 65.221 63.200 -0.286 0.000 0.909 80 S HN 0.694 nan 8.310 nan 0.000 0.555 91 A N 1.401 123.932 122.820 -0.481 0.000 2.535 91 A HA 0.109 4.429 4.320 0.000 0.000 0.290 91 A C 0.225 177.681 177.584 -0.213 0.000 1.270 91 A CA 0.444 52.184 52.037 -0.494 0.000 0.937 91 A CB -0.473 18.300 19.000 -0.378 0.000 1.096 91 A HN 0.436 nan 8.150 nan 0.000 0.534 92 D N 0.911 121.192 120.400 -0.198 0.000 2.346 92 D HA 0.041 4.681 4.640 0.000 0.000 0.206 92 D C 0.643 176.866 176.300 -0.129 0.000 1.001 92 D CA 1.647 55.568 54.000 -0.131 0.000 0.871 92 D CB 0.458 41.187 40.800 -0.118 0.000 0.943 92 D HN 0.661 nan 8.370 nan 0.000 0.518 93 T N -1.030 113.434 114.554 -0.149 0.000 2.937 93 T HA 0.658 5.009 4.350 0.000 0.000 0.297 93 T C -0.309 174.323 174.700 -0.113 0.000 0.991 93 T CA -0.771 61.250 62.100 -0.132 0.000 0.990 93 T CB 1.193 69.968 68.868 -0.154 0.000 0.991 93 T HN -0.138 nan 8.240 nan 0.000 0.440 94 I N 3.680 124.202 120.570 -0.079 0.000 2.433 94 I HA 0.602 4.772 4.170 0.000 0.000 0.292 94 I C -0.553 175.551 176.117 -0.022 0.000 1.001 94 I CA -1.233 60.039 61.300 -0.046 0.000 1.119 94 I CB 1.971 39.956 38.000 -0.025 0.000 1.289 94 I HN 0.593 nan 8.210 nan 0.000 0.438 95 I N 6.443 127.011 120.570 -0.003 0.000 2.534 95 I HA 0.244 4.414 4.170 0.000 0.000 0.286 95 I C -1.092 175.044 176.117 0.030 0.000 1.094 95 I CA -0.566 60.747 61.300 0.021 0.000 1.055 95 I CB 2.333 40.339 38.000 0.010 0.000 1.225 95 I HN 0.346 nan 8.210 nan 0.000 0.435 96 L N 6.456 127.711 121.223 0.053 0.000 2.255 96 L HA 0.667 5.007 4.340 0.000 0.000 0.289 96 L C -0.096 176.743 176.870 -0.052 0.000 1.046 96 L CA 0.013 54.831 54.840 -0.037 0.000 0.816 96 L CB 1.029 43.061 42.059 -0.046 0.000 1.197 96 L HN 0.720 nan 8.230 nan 0.000 0.427 97 A N 3.836 126.590 122.820 -0.110 0.000 2.330 97 A HA 0.711 5.032 4.320 0.000 0.000 0.327 97 A C -0.261 177.199 177.584 -0.205 0.000 1.155 97 A CA -0.402 51.583 52.037 -0.086 0.000 0.803 97 A CB 1.267 20.245 19.000 -0.037 0.000 1.208 97 A HN 0.669 nan 8.150 nan 0.000 0.477 98 T N 1.275 115.730 114.554 -0.165 0.000 2.824 98 T HA 0.650 5.000 4.350 0.000 0.000 0.282 98 T C -0.405 174.139 174.700 -0.261 0.000 0.993 98 T CA 0.072 62.037 62.100 -0.224 0.000 0.967 98 T CB 1.192 70.016 68.868 -0.073 0.000 0.960 98 T HN 1.228 nan 8.240 nan 0.000 0.441 99 A N 4.052 126.559 122.820 -0.522 0.000 2.319 99 A HA 0.713 5.034 4.320 0.000 0.000 0.310 99 A C -0.358 177.022 177.584 -0.340 0.000 1.152 99 A CA -0.695 51.003 52.037 -0.564 0.000 0.783 99 A CB 0.595 18.878 19.000 -1.194 0.000 1.184 99 A HN 0.633 nan 8.150 nan 0.000 0.474 100 N N 2.722 121.374 118.700 -0.079 0.000 2.576 100 N HA 0.121 4.861 4.740 0.000 0.000 0.269 100 N C 0.518 176.111 175.510 0.139 0.000 1.058 100 N CA -0.351 52.734 53.050 0.059 0.000 0.860 100 N CB 1.456 39.968 38.487 0.041 0.000 1.249 100 N HN 0.763 nan 8.380 nan 0.000 0.525 101 K N 2.565 123.127 120.400 0.270 0.000 1.991 101 K HA -0.194 4.126 4.320 0.000 0.000 0.212 101 K C 0.917 177.563 176.600 0.076 0.000 1.049 101 K CA 1.763 58.150 56.287 0.166 0.000 0.932 101 K CB 0.247 32.759 32.500 0.019 0.000 0.717 101 K HN 0.466 nan 8.250 nan 0.000 0.441 102 Q N 0.429 120.269 119.800 0.067 0.000 2.242 102 Q HA -0.213 4.127 4.340 0.000 0.000 0.211 102 Q C 1.675 177.699 176.000 0.041 0.000 0.992 102 Q CA 2.210 58.039 55.803 0.043 0.000 0.889 102 Q CB -0.077 28.690 28.738 0.048 0.000 0.913 102 Q HN 0.511 nan 8.270 nan 0.000 0.422 103 Q N -0.657 119.173 119.800 0.050 0.000 2.247 103 Q HA 0.157 4.497 4.340 0.000 0.000 0.211 103 Q C -0.552 175.472 176.000 0.039 0.000 0.861 103 Q CA -0.074 55.753 55.803 0.040 0.000 0.949 103 Q CB 0.477 29.239 28.738 0.041 0.000 1.115 103 Q HN 0.325 nan 8.270 nan 0.000 0.507 104 N N 0.669 119.398 118.700 0.048 0.000 2.705 104 N HA -0.204 4.537 4.740 0.000 0.000 0.255 104 N C -1.135 174.398 175.510 0.039 0.000 1.008 104 N CA 0.968 54.046 53.050 0.047 0.000 0.742 104 N CB -1.021 37.487 38.487 0.034 0.000 0.906 104 N HN 0.435 nan 8.380 nan 0.000 0.541 105 A N -1.087 121.755 122.820 0.037 0.000 2.479 105 A HA 0.864 5.184 4.320 0.000 0.000 0.296 105 A C -0.741 176.846 177.584 0.006 0.000 1.121 105 A CA -0.589 51.463 52.037 0.025 0.000 0.743 105 A CB 1.915 20.933 19.000 0.029 0.000 1.323 105 A HN 0.178 nan 8.150 nan 0.000 0.415 106 V N 2.473 122.393 119.914 0.010 0.000 2.445 106 V HA 0.315 4.435 4.120 0.000 0.000 0.283 106 V C -0.517 175.600 176.094 0.038 0.000 1.014 106 V CA -0.592 61.704 62.300 -0.006 0.000 0.852 106 V CB 1.137 32.950 31.823 -0.016 0.000 1.021 106 V HN 0.955 nan 8.190 nan 0.000 0.435 110 S N 4.827 120.557 115.700 0.050 0.000 2.429 110 S HA 0.652 5.122 4.470 0.000 0.000 0.302 110 S C -0.374 174.226 174.600 0.001 0.000 1.115 110 S CA -0.488 57.716 58.200 0.008 0.000 1.095 110 S CB 0.656 63.836 63.200 -0.033 0.000 0.987 110 S HN 0.461 nan 8.310 nan 0.000 0.474 111 I N 5.460 126.029 120.570 -0.002 0.000 2.306 111 I HA 0.315 4.485 4.170 0.000 0.000 0.288 111 I C -2.340 173.734 176.117 -0.071 0.000 1.036 111 I CA -2.795 58.504 61.300 -0.002 0.000 1.221 111 I CB 0.366 38.387 38.000 0.034 0.000 1.385 111 I HN 0.233 nan 8.210 nan 0.000 0.472 112 P HA 0.002 nan 4.420 nan 0.000 0.266 112 P C 1.015 178.242 177.300 -0.121 0.000 1.193 112 P CA -0.145 62.801 63.100 -0.257 0.000 0.770 112 P CB 0.475 31.777 31.700 -0.662 0.000 0.836 113 R N 2.273 122.715 120.500 -0.095 0.000 2.237 113 R HA -0.079 4.262 4.340 0.000 0.000 0.219 113 R C -0.054 176.258 176.300 0.020 0.000 1.080 113 R CA 1.616 57.693 56.100 -0.038 0.000 0.995 113 R CB -0.542 29.726 30.300 -0.054 0.000 0.875 113 R HN 0.393 nan 8.270 nan 0.000 0.462 114 D N 1.279 121.710 120.400 0.053 0.000 2.398 114 D HA 0.070 4.710 4.640 0.000 0.000 0.210 114 D C -0.225 176.203 176.300 0.214 0.000 1.094 114 D CA 0.137 54.223 54.000 0.144 0.000 0.839 114 D CB 0.523 41.492 40.800 0.282 0.000 0.963 114 D HN 0.100 nan 8.370 nan 0.000 0.506 115 T N 1.695 116.370 114.554 0.202 0.000 2.939 115 T HA -0.112 4.238 4.350 0.000 0.000 0.312 115 T C 0.562 175.396 174.700 0.222 0.000 1.064 115 T CA 0.503 62.781 62.100 0.297 0.000 1.136 115 T CB 1.135 70.132 68.868 0.214 0.000 1.035 115 T HN -0.003 nan 8.240 nan 0.000 0.538 116 K N 2.390 122.898 120.400 0.180 0.000 2.297 116 K HA 0.485 4.805 4.320 0.000 0.000 0.286 116 K C -1.045 175.578 176.600 0.038 0.000 1.053 116 K CA -0.564 55.773 56.287 0.082 0.000 0.940 116 K CB 0.631 33.113 32.500 -0.030 0.000 1.019 116 K HN 0.395 nan 8.250 nan 0.000 0.475 117 V N 4.496 124.424 119.914 0.023 0.000 2.817 117 V HA 0.201 4.321 4.120 0.000 0.000 0.303 117 V C -0.971 175.118 176.094 -0.008 0.000 1.151 117 V CA -0.845 61.463 62.300 0.013 0.000 0.929 117 V CB 1.732 33.578 31.823 0.037 0.000 1.030 117 V HN 1.047 nan 8.190 nan 0.000 0.427 125 G N 4.201 112.948 108.800 -0.088 0.000 2.587 125 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 125 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 125 G C -1.723 173.316 174.900 0.233 0.000 1.236 125 G CA -0.817 44.377 45.100 0.156 0.000 0.820 125 G HN 0.730 nan 8.290 nan 0.000 0.645 126 K N 0.770 121.364 120.400 0.323 0.000 2.249 126 K HA 0.503 4.823 4.320 0.000 0.000 0.280 126 K C 1.699 178.382 176.600 0.138 0.000 1.033 126 K CA -0.370 56.062 56.287 0.241 0.000 0.946 126 K CB 1.875 34.473 32.500 0.163 0.000 1.005 126 K HN 0.509 nan 8.250 nan 0.000 0.469 127 I N 2.910 123.549 120.570 0.115 0.000 2.194 127 I HA -0.391 3.779 4.170 0.000 0.000 0.246 127 I C 1.861 178.022 176.117 0.072 0.000 1.093 127 I CA 1.803 63.151 61.300 0.080 0.000 1.355 127 I CB -0.030 38.012 38.000 0.069 0.000 1.046 127 I HN 0.846 nan 8.210 nan 0.000 0.413 128 N N 2.093 120.831 118.700 0.063 0.000 2.348 128 N HA -0.192 4.548 4.740 0.000 0.000 0.185 128 N C 1.519 177.079 175.510 0.084 0.000 1.019 128 N CA 1.608 54.687 53.050 0.047 0.000 0.880 128 N CB -0.496 38.000 38.487 0.015 0.000 0.965 128 N HN 0.466 nan 8.380 nan 0.000 0.437 129 A N 0.515 123.389 122.820 0.091 0.000 2.167 129 A HA 0.014 4.334 4.320 0.000 0.000 0.214 129 A C 2.296 179.936 177.584 0.093 0.000 1.151 129 A CA 1.002 53.097 52.037 0.097 0.000 0.735 129 A CB -0.634 18.426 19.000 0.100 0.000 0.802 129 A HN 0.584 nan 8.150 nan 0.000 0.467 130 S N -1.704 114.049 115.700 0.088 0.000 2.474 130 S HA -0.156 4.314 4.470 0.000 0.000 0.235 130 S C 1.461 176.100 174.600 0.065 0.000 0.997 130 S CA 0.912 59.148 58.200 0.059 0.000 0.949 130 S CB -0.703 62.524 63.200 0.045 0.000 0.766 130 S HN 0.557 nan 8.310 nan 0.000 0.517 131 Y N 2.351 122.637 120.300 -0.022 0.000 2.584 131 Y HA 0.307 4.857 4.550 0.000 0.000 0.317 131 Y C 1.279 177.166 175.900 -0.023 0.000 1.208 131 Y CA -0.123 57.957 58.100 -0.034 0.000 1.299 131 Y CB -0.284 38.158 38.460 -0.030 0.000 1.047 131 Y HN 0.294 nan 8.280 nan 0.000 0.506 132 S N 0.028 115.717 115.700 -0.017 0.000 2.574 132 S HA 0.081 4.552 4.470 0.000 0.000 0.242 132 S C 0.063 174.613 174.600 -0.083 0.000 0.982 132 S CA -0.321 57.851 58.200 -0.046 0.000 0.977 132 S CB -0.446 62.764 63.200 0.018 0.000 0.814 132 S HN 0.424 nan 8.310 nan 0.000 0.464 133 N N 0.897 119.521 118.700 -0.128 0.000 2.936 133 N HA 0.432 5.173 4.740 0.000 0.000 0.243 133 N C 0.968 176.384 175.510 -0.157 0.000 1.149 133 N CA 0.543 53.526 53.050 -0.112 0.000 0.914 133 N CB 0.053 38.489 38.487 -0.086 0.000 1.179 133 N HN 0.175 nan 8.380 nan 0.000 0.502 134 G N 1.099 109.811 108.800 -0.146 0.000 2.562 134 G HA2 -0.208 3.752 3.960 0.000 0.000 0.241 134 G HA3 -0.208 3.752 3.960 0.000 0.000 0.241 134 G C 0.709 175.471 174.900 -0.230 0.000 1.120 134 G CA 0.239 45.252 45.100 -0.147 0.000 0.673 134 G HN 1.279 nan 8.290 nan 0.000 0.519 135 G N -1.580 107.000 108.800 -0.367 0.000 2.334 135 G HA2 0.422 4.382 3.960 0.000 0.000 0.249 135 G HA3 0.422 4.382 3.960 0.000 0.000 0.249 135 G C -1.713 172.795 174.900 -0.653 0.000 1.327 135 G CA 0.444 45.158 45.100 -0.643 0.000 0.979 135 G HN 0.379 nan 8.290 nan 0.000 0.471 136 P HA -0.196 nan 4.420 nan 0.000 0.220 136 P C 2.338 179.359 177.300 -0.465 0.000 1.155 136 P CA 3.345 66.281 63.100 -0.274 0.000 0.880 136 P CB -0.123 31.409 31.700 -0.281 0.000 0.790 137 S N -1.450 113.968 115.700 -0.470 0.000 2.400 137 S HA -0.144 4.327 4.470 0.000 0.000 0.232 137 S C 2.293 176.756 174.600 -0.229 0.000 1.025 137 S CA 1.454 59.438 58.200 -0.361 0.000 0.993 137 S CB -1.972 61.097 63.200 -0.219 0.000 0.808 137 S HN 0.258 nan 8.310 nan 0.000 0.478 138 G N 1.505 110.179 108.800 -0.210 0.000 2.418 138 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 138 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 138 G C 1.480 176.330 174.900 -0.083 0.000 1.158 138 G CA 1.451 46.469 45.100 -0.136 0.000 0.771 138 G HN 0.565 nan 8.290 nan 0.000 0.545 139 T N 0.715 115.233 114.554 -0.061 0.000 2.812 139 T HA -0.050 4.300 4.350 0.000 0.000 0.264 139 T C 2.522 177.192 174.700 -0.050 0.000 1.042 139 T CA 0.928 63.029 62.100 0.002 0.000 1.140 139 T CB -0.301 68.629 68.868 0.104 0.000 0.870 139 T HN 0.034 nan 8.240 nan 0.000 0.445 140 V N 1.768 121.604 119.914 -0.129 0.000 2.222 140 V HA -0.262 3.858 4.120 0.000 0.000 0.252 140 V C 2.743 178.796 176.094 -0.069 0.000 1.060 140 V CA 2.262 64.488 62.300 -0.123 0.000 1.027 140 V CB -0.985 30.711 31.823 -0.212 0.000 0.644 140 V HN 0.450 nan 8.190 nan 0.000 0.448 141 S N -0.489 115.167 115.700 -0.074 0.000 2.374 141 S HA -0.247 4.224 4.470 0.000 0.000 0.227 141 S C 2.142 176.728 174.600 -0.025 0.000 1.037 141 S CA 1.518 59.691 58.200 -0.045 0.000 1.024 141 S CB -0.610 62.562 63.200 -0.047 0.000 0.861 141 S HN 0.696 nan 8.310 nan 0.000 0.456 142 A N 1.091 123.899 122.820 -0.021 0.000 1.865 142 A HA -0.108 4.213 4.320 0.000 0.000 0.217 142 A C 2.327 179.917 177.584 0.009 0.000 1.191 142 A CA 1.870 53.907 52.037 -0.000 0.000 0.623 142 A CB -1.062 17.945 19.000 0.012 0.000 0.826 142 A HN 0.361 nan 8.150 nan 0.000 0.444 143 V N 0.379 120.297 119.914 0.007 0.000 2.469 143 V HA -0.256 3.864 4.120 0.000 0.000 0.251 143 V C 2.308 178.414 176.094 0.019 0.000 1.064 143 V CA 2.166 64.478 62.300 0.020 0.000 1.066 143 V CB -0.873 30.958 31.823 0.013 0.000 0.667 143 V HN 0.621 nan 8.190 nan 0.000 0.461 144 E N -0.090 120.112 120.200 0.004 0.000 2.208 144 E HA -0.179 4.171 4.350 0.000 0.000 0.193 144 E C 2.170 178.777 176.600 0.011 0.000 0.988 144 E CA 0.782 57.184 56.400 0.004 0.000 0.828 144 E CB -0.067 29.628 29.700 -0.009 0.000 0.763 144 E HN 0.626 nan 8.360 nan 0.000 0.478 145 K N 0.304 120.710 120.400 0.010 0.000 2.167 145 K HA -0.024 4.297 4.320 0.000 0.000 0.203 145 K C 1.099 177.711 176.600 0.021 0.000 1.052 145 K CA 0.082 56.376 56.287 0.011 0.000 0.956 145 K CB 0.072 32.575 32.500 0.006 0.000 0.735 145 K HN -0.036 nan 8.250 nan 0.000 0.451 149 G N 0.983 109.807 108.800 0.040 0.000 3.141 149 G HA2 0.426 4.386 3.960 0.000 0.000 0.218 149 G HA3 0.426 4.386 3.960 0.000 0.000 0.218 149 G C 0.177 175.105 174.900 0.046 0.000 1.170 149 G CA 0.252 45.376 45.100 0.040 0.000 0.769 149 G HN 0.230 nan 8.290 nan 0.000 0.546 150 V N 1.781 121.724 119.914 0.048 0.000 2.334 150 V HA 0.306 4.426 4.120 0.000 0.000 0.281 150 V C -2.184 173.907 176.094 -0.005 0.000 1.016 150 V CA -1.843 60.477 62.300 0.033 0.000 0.832 150 V CB 1.558 33.414 31.823 0.055 0.000 0.999 150 V HN -0.011 nan 8.190 nan 0.000 0.439 151 P HA 0.244 nan 4.420 nan 0.000 0.275 151 P C -0.488 176.790 177.300 -0.036 0.000 1.228 151 P CA -0.183 62.906 63.100 -0.018 0.000 0.786 151 P CB 0.889 32.585 31.700 -0.007 0.000 0.927 152 V N 3.094 122.989 119.914 -0.031 0.000 2.204 152 V HA 0.045 4.165 4.120 0.000 0.000 0.264 152 V C 0.413 176.492 176.094 -0.024 0.000 1.106 152 V CA -0.090 62.198 62.300 -0.021 0.000 0.947 152 V CB 0.117 31.934 31.823 -0.010 0.000 1.164 152 V HN 0.500 nan 8.190 nan 0.000 0.461 153 D N 2.115 122.492 120.400 -0.039 0.000 2.173 153 D HA -0.136 4.504 4.640 0.000 0.000 0.205 153 D C 0.430 176.507 176.300 -0.370 0.000 1.002 153 D CA 2.051 55.915 54.000 -0.227 0.000 0.881 153 D CB -0.130 40.581 40.800 -0.148 0.000 1.062 153 D HN 0.535 nan 8.370 nan 0.000 0.459 154 Y N -1.199 119.148 120.300 0.079 0.000 2.545 154 Y HA 0.498 5.048 4.550 0.000 0.000 0.324 154 Y C -0.251 175.732 175.900 0.138 0.000 1.220 154 Y CA -1.398 56.725 58.100 0.040 0.000 1.290 154 Y CB 1.073 39.501 38.460 -0.052 0.000 1.355 154 Y HN 0.036 nan 8.280 nan 0.000 0.516 155 F N 0.767 120.807 119.950 0.149 0.000 2.654 155 F HA 0.653 5.180 4.527 0.000 0.000 0.314 155 F C -1.894 173.911 175.800 0.008 0.000 1.116 155 F CA -1.790 56.246 58.000 0.060 0.000 1.017 155 F CB 0.733 39.747 39.000 0.023 0.000 1.285 155 F HN 0.421 nan 8.300 nan 0.000 0.448 156 I N 1.488 122.086 120.570 0.047 0.000 2.608 156 I HA 0.887 5.057 4.170 0.000 0.000 0.295 156 I C -1.314 174.792 176.117 -0.019 0.000 1.049 156 I CA -0.693 60.489 61.300 -0.196 0.000 1.063 156 I CB 2.090 39.920 38.000 -0.283 0.000 1.248 156 I HN 0.778 nan 8.210 nan 0.000 0.424 157 S N 7.423 123.057 115.700 -0.111 0.000 2.547 157 S HA 0.845 5.315 4.470 0.000 0.000 0.281 157 S C -0.892 173.643 174.600 -0.109 0.000 1.118 157 S CA -0.569 57.626 58.200 -0.008 0.000 0.947 157 S CB 1.575 64.897 63.200 0.203 0.000 1.053 157 S HN 0.826 nan 8.310 nan 0.000 0.482 158 I N 1.447 121.992 120.570 -0.040 0.000 2.918 158 I HA 0.653 4.823 4.170 0.000 0.000 0.301 158 I C -0.886 175.263 176.117 0.053 0.000 1.312 158 I CA -1.149 60.180 61.300 0.048 0.000 1.007 158 I CB 1.063 39.159 38.000 0.160 0.000 1.281 158 I HN 0.735 nan 8.210 nan 0.000 0.440 162 G N 1.420 110.312 108.800 0.152 0.000 2.432 162 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 162 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 162 G C 1.391 176.400 174.900 0.181 0.000 1.135 162 G CA 1.102 46.302 45.100 0.166 0.000 0.767 162 G HN 0.178 nan 8.290 nan 0.000 0.550 163 F N 1.729 121.733 119.950 0.090 0.000 2.069 163 F HA -0.060 4.467 4.527 0.000 0.000 0.298 163 F C 2.654 178.491 175.800 0.062 0.000 1.113 163 F CA 1.952 60.001 58.000 0.080 0.000 1.214 163 F CB -0.260 38.773 39.000 0.054 0.000 0.978 163 F HN 0.070 nan 8.300 nan 0.000 0.474 164 K N -0.060 120.324 120.400 -0.026 0.000 2.032 164 K HA -0.195 4.125 4.320 0.000 0.000 0.209 164 K C 1.808 178.332 176.600 -0.128 0.000 1.048 164 K CA 1.725 57.944 56.287 -0.114 0.000 0.927 164 K CB -0.441 32.077 32.500 0.030 0.000 0.712 164 K HN 0.249 nan 8.250 nan 0.000 0.441 165 D N 1.087 121.454 120.400 -0.054 0.000 2.092 165 D HA -0.185 4.455 4.640 0.000 0.000 0.193 165 D C 1.882 178.125 176.300 -0.096 0.000 0.994 165 D CA 0.858 54.826 54.000 -0.052 0.000 0.828 165 D CB -0.394 40.398 40.800 -0.014 0.000 0.963 165 D HN -0.000 nan 8.370 nan 0.000 0.450 166 L N 0.593 121.753 121.223 -0.105 0.000 1.963 166 L HA -0.258 4.082 4.340 0.000 0.000 0.220 166 L C 2.442 179.208 176.870 -0.173 0.000 1.076 166 L CA 1.515 56.280 54.840 -0.125 0.000 0.772 166 L CB -0.504 41.513 42.059 -0.071 0.000 0.892 166 L HN -0.075 nan 8.230 nan 0.000 0.435 167 V N -0.081 119.659 119.914 -0.291 0.000 2.231 167 V HA -0.411 3.709 4.120 0.000 0.000 0.250 167 V C 2.287 178.292 176.094 -0.148 0.000 1.058 167 V CA 2.294 64.439 62.300 -0.260 0.000 1.022 167 V CB -0.920 30.683 31.823 -0.368 0.000 0.640 167 V HN 0.541 nan 8.190 nan 0.000 0.445 168 D N 0.077 120.401 120.400 -0.127 0.000 2.117 168 D HA -0.135 4.505 4.640 0.000 0.000 0.197 168 D C 2.246 178.504 176.300 -0.070 0.000 0.987 168 D CA 1.697 55.649 54.000 -0.080 0.000 0.829 168 D CB -0.434 40.329 40.800 -0.061 0.000 0.961 168 D HN 0.456 nan 8.370 nan 0.000 0.460 169 A N 0.738 123.511 122.820 -0.079 0.000 1.917 169 A HA -0.168 4.152 4.320 0.000 0.000 0.219 169 A C 2.290 179.833 177.584 -0.069 0.000 1.182 169 A CA 1.245 53.238 52.037 -0.073 0.000 0.633 169 A CB -0.817 18.130 19.000 -0.089 0.000 0.819 169 A HN 0.206 nan 8.150 nan 0.000 0.448 170 V N -0.284 119.584 119.914 -0.075 0.000 3.592 170 V HA 0.295 4.416 4.120 0.000 0.000 0.272 170 V C 1.436 177.500 176.094 -0.050 0.000 1.228 170 V CA 1.296 63.559 62.300 -0.061 0.000 1.173 170 V CB -1.003 30.784 31.823 -0.061 0.000 0.873 170 V HN 1.340 nan 8.190 nan 0.000 0.476 171 G N -0.671 108.099 108.800 -0.050 0.000 2.136 171 G HA2 0.043 4.003 3.960 0.000 0.000 0.242 171 G HA3 0.043 4.003 3.960 0.000 0.000 0.242 171 G C 0.951 175.828 174.900 -0.039 0.000 0.989 171 G CA 0.226 45.302 45.100 -0.040 0.000 0.682 171 G HN 1.942 nan 8.290 nan 0.000 0.522 172 G N -1.376 107.393 108.800 -0.052 0.000 2.710 172 G HA2 0.272 4.233 3.960 0.000 0.000 0.668 172 G HA3 0.272 4.233 3.960 0.000 0.000 0.668 172 G C -0.596 174.275 174.900 -0.048 0.000 1.320 172 G CA -0.233 44.836 45.100 -0.051 0.000 0.860 172 G HN 1.233 nan 8.290 nan 0.000 0.538 173 I N 0.341 120.883 120.570 -0.046 0.000 2.828 173 I HA 0.699 4.869 4.170 0.000 0.000 0.302 173 I C 0.622 176.715 176.117 -0.041 0.000 1.101 173 I CA -0.157 61.120 61.300 -0.038 0.000 1.031 173 I CB 1.774 39.753 38.000 -0.035 0.000 1.231 173 I HN 1.153 nan 8.210 nan 0.000 0.427 174 T N 1.652 116.189 114.554 -0.028 0.000 2.841 174 T HA 0.835 5.185 4.350 0.000 0.000 0.283 174 T C -0.530 174.156 174.700 -0.022 0.000 1.000 174 T CA -0.675 61.408 62.100 -0.028 0.000 0.977 174 T CB 1.705 70.570 68.868 -0.006 0.000 0.979 174 T HN 0.610 nan 8.240 nan 0.000 0.446 175 V N 0.747 120.633 119.914 -0.047 0.000 2.888 175 V HA 0.590 4.711 4.120 0.000 0.000 0.309 175 V C -1.235 174.874 176.094 0.026 0.000 1.114 175 V CA -1.438 60.850 62.300 -0.019 0.000 0.940 175 V CB 1.640 33.404 31.823 -0.098 0.000 1.021 175 V HN 0.915 nan 8.190 nan 0.000 0.426 176 Y N 3.823 124.105 120.300 -0.030 0.000 2.632 176 Y HA 0.452 5.002 4.550 0.000 0.000 0.336 176 Y C 0.694 176.599 175.900 0.009 0.000 1.237 176 Y CA -0.664 57.428 58.100 -0.012 0.000 1.595 176 Y CB -0.235 38.228 38.460 0.005 0.000 1.508 176 Y HN 0.968 nan 8.280 nan 0.000 0.480 177 N N 3.616 122.162 118.700 -0.256 0.000 2.434 177 N HA -0.088 4.652 4.740 0.000 0.000 0.268 177 N C 0.657 175.930 175.510 -0.395 0.000 1.256 177 N CA 0.660 53.591 53.050 -0.198 0.000 0.914 177 N CB 0.552 38.951 38.487 -0.148 0.000 1.088 177 N HN 0.651 nan 8.380 nan 0.000 0.478 178 D N 2.156 122.408 120.400 -0.246 0.000 2.084 178 D HA -0.116 4.524 4.640 0.000 0.000 0.199 178 D C 0.609 176.835 176.300 -0.124 0.000 0.981 178 D CA 0.784 54.648 54.000 -0.227 0.000 0.841 178 D CB 0.047 40.820 40.800 -0.044 0.000 0.997 178 D HN 0.473 nan 8.370 nan 0.000 0.454 179 I N 1.795 122.339 120.570 -0.044 0.000 2.428 179 I HA 0.016 4.187 4.170 0.000 0.000 0.289 179 I C -0.053 176.071 176.117 0.012 0.000 1.019 179 I CA -0.801 60.494 61.300 -0.007 0.000 1.351 179 I CB 1.018 39.027 38.000 0.015 0.000 1.412 179 I HN -0.167 nan 8.210 nan 0.000 0.513 180 D N 7.723 128.134 120.400 0.019 0.000 2.368 180 D HA -0.000 4.640 4.640 0.000 0.000 0.268 180 D C -0.330 176.018 176.300 0.080 0.000 1.298 180 D CA 0.319 54.346 54.000 0.044 0.000 0.938 180 D CB 0.376 41.196 40.800 0.033 0.000 1.101 180 D HN 0.601 nan 8.370 nan 0.000 0.509 181 L N 4.484 125.791 121.223 0.140 0.000 3.096 181 L HA 0.118 4.458 4.340 0.000 0.000 0.247 181 L C 0.955 177.967 176.870 0.237 0.000 1.321 181 L CA -0.455 54.500 54.840 0.191 0.000 1.044 181 L CB 0.406 42.608 42.059 0.238 0.000 1.434 181 L HN 0.290 nan 8.230 nan 0.000 0.533 182 T N -1.512 113.123 114.554 0.134 0.000 3.051 182 T HA 0.100 4.450 4.350 0.000 0.000 0.356 182 T C 0.946 175.672 174.700 0.044 0.000 1.204 182 T CA -0.482 61.659 62.100 0.069 0.000 0.990 182 T CB 0.566 69.452 68.868 0.031 0.000 1.628 182 T HN 0.349 nan 8.240 nan 0.000 0.550 183 E N -1.838 118.363 120.200 0.002 0.000 4.586 183 E HA -0.195 4.156 4.350 0.000 0.000 0.271 183 E C 1.339 177.935 176.600 -0.007 0.000 0.767 183 E CA 1.302 57.703 56.400 0.002 0.000 1.491 183 E CB -1.901 27.814 29.700 0.025 0.000 1.758 183 E HN 0.402 nan 8.360 nan 0.000 0.398 184 V N -0.260 119.654 119.914 0.001 0.000 3.263 184 V HA 0.205 4.325 4.120 0.000 0.000 0.248 184 V C 0.497 176.492 176.094 -0.165 0.000 1.145 184 V CA 1.048 63.347 62.300 -0.001 0.000 1.107 184 V CB 0.010 31.917 31.823 0.141 0.000 0.797 184 V HN 0.196 nan 8.190 nan 0.000 0.467 185 N N -1.217 117.290 118.700 -0.321 0.000 2.521 185 N HA 0.145 4.885 4.740 0.000 0.000 0.269 185 N C 0.234 175.513 175.510 -0.385 0.000 1.079 185 N CA 0.252 52.945 53.050 -0.595 0.000 0.980 185 N CB 1.830 39.328 38.487 -1.647 0.000 1.667 185 N HN -0.006 nan 8.380 nan 0.000 0.498 186 S N 2.005 117.555 115.700 -0.250 0.000 2.967 186 S HA 0.083 4.553 4.470 0.000 0.000 0.254 186 S C 0.828 175.356 174.600 -0.120 0.000 1.089 186 S CA 0.439 58.557 58.200 -0.136 0.000 1.183 186 S CB -0.240 62.904 63.200 -0.094 0.000 0.848 186 S HN 0.662 nan 8.310 nan 0.000 0.477 187 K N -0.442 119.858 120.400 -0.166 0.000 2.598 187 K HA 0.288 4.608 4.320 0.000 0.000 0.214 187 K C -0.717 175.975 176.600 0.154 0.000 1.575 187 K CA -0.211 56.052 56.287 -0.039 0.000 1.042 187 K CB 0.376 32.841 32.500 -0.059 0.000 1.338 187 K HN 0.302 nan 8.250 nan 0.000 0.590 188 F N 3.612 123.552 119.950 -0.017 0.000 2.662 188 F HA 0.148 4.675 4.527 0.000 0.000 0.365 188 F C 0.496 176.290 175.800 -0.009 0.000 1.222 188 F CA -1.105 56.887 58.000 -0.013 0.000 1.315 188 F CB -0.852 38.187 39.000 0.065 0.000 1.711 188 F HN -0.167 nan 8.300 nan 0.000 0.651 189 V N -0.356 119.642 119.914 0.140 0.000 3.109 189 V HA 0.516 4.636 4.120 0.000 0.000 0.317 189 V C 0.081 176.178 176.094 0.005 0.000 1.074 189 V CA -1.562 60.775 62.300 0.062 0.000 1.033 189 V CB 1.383 33.228 31.823 0.036 0.000 1.111 189 V HN 0.470 nan 8.190 nan 0.000 0.458 190 K N 1.611 121.996 120.400 -0.025 0.000 2.383 190 K HA 0.676 4.996 4.320 0.000 0.000 0.286 190 K C 0.183 176.703 176.600 -0.134 0.000 1.051 190 K CA 0.470 56.694 56.287 -0.105 0.000 0.974 190 K CB 0.207 32.663 32.500 -0.075 0.000 0.968 190 K HN 1.782 nan 8.250 nan 0.000 0.475 191 G N 2.120 110.748 108.800 -0.286 0.000 2.353 191 G HA2 -0.130 3.830 3.960 0.000 0.000 0.424 191 G HA3 -0.130 3.830 3.960 0.000 0.000 0.424 191 G C -1.547 173.321 174.900 -0.054 0.000 1.320 191 G CA -1.284 43.728 45.100 -0.147 0.000 0.995 191 G HN 0.642 nan 8.290 nan 0.000 0.580 192 N N -0.130 118.669 118.700 0.165 0.000 2.458 192 N HA 0.490 5.230 4.740 0.000 0.000 0.258 192 N C 0.431 175.955 175.510 0.024 0.000 1.219 192 N CA 0.999 54.123 53.050 0.123 0.000 0.902 192 N CB 0.527 39.098 38.487 0.140 0.000 1.076 192 N HN 0.861 nan 8.380 nan 0.000 0.455 193 I N -2.701 117.854 120.570 -0.025 0.000 2.752 193 I HA 0.469 4.639 4.170 0.000 0.000 0.295 193 I C -1.070 175.014 176.117 -0.056 0.000 1.219 193 I CA -0.884 60.392 61.300 -0.040 0.000 1.030 193 I CB 2.408 40.370 38.000 -0.064 0.000 1.259 193 I HN 0.150 nan 8.210 nan 0.000 0.423 194 T N 6.637 121.174 114.554 -0.028 0.000 2.753 194 T HA 0.572 4.922 4.350 0.000 0.000 0.297 194 T C 0.018 174.704 174.700 -0.024 0.000 0.981 194 T CA -0.351 61.730 62.100 -0.031 0.000 0.956 194 T CB 0.553 69.411 68.868 -0.016 0.000 0.936 194 T HN 0.355 nan 8.240 nan 0.000 0.463 195 L N 3.834 125.028 121.223 -0.048 0.000 2.399 195 L HA 0.582 4.923 4.340 0.000 0.000 0.265 195 L C 0.668 177.530 176.870 -0.013 0.000 1.089 195 L CA -1.077 53.753 54.840 -0.016 0.000 0.802 195 L CB 0.744 42.763 42.059 -0.067 0.000 1.180 195 L HN 0.628 nan 8.230 nan 0.000 0.454 196 N N -0.152 118.555 118.700 0.012 0.000 2.619 196 N HA 0.376 5.116 4.740 0.000 0.000 0.294 196 N C 0.661 176.161 175.510 -0.016 0.000 1.279 196 N CA -0.260 52.782 53.050 -0.013 0.000 0.867 196 N CB 0.427 38.913 38.487 -0.001 0.000 1.329 196 N HN 0.513 nan 8.380 nan 0.000 0.557 197 G N -0.217 108.553 108.800 -0.050 0.000 2.812 197 G HA2 -0.358 3.603 3.960 0.000 0.000 0.218 197 G HA3 -0.358 3.603 3.960 0.000 0.000 0.218 197 G C 0.983 175.906 174.900 0.038 0.000 1.287 197 G CA 2.382 47.444 45.100 -0.064 0.000 0.796 197 G HN 0.666 nan 8.290 nan 0.000 0.649 198 T N 1.010 115.600 114.554 0.061 0.000 2.737 198 T HA -0.110 4.240 4.350 0.000 0.000 0.269 198 T C 2.201 176.989 174.700 0.147 0.000 1.040 198 T CA 1.867 64.026 62.100 0.099 0.000 1.142 198 T CB -0.253 68.654 68.868 0.066 0.000 0.861 198 T HN 0.585 nan 8.240 nan 0.000 0.456 199 E N 1.127 121.419 120.200 0.153 0.000 2.028 199 E HA 0.004 4.355 4.350 0.000 0.000 0.191 199 E C 2.706 179.499 176.600 0.321 0.000 0.988 199 E CA 0.919 57.481 56.400 0.271 0.000 0.799 199 E CB -0.303 29.546 29.700 0.248 0.000 0.755 199 E HN 0.474 nan 8.360 nan 0.000 0.447 200 A N 1.659 124.601 122.820 0.204 0.000 1.892 200 A HA -0.211 4.110 4.320 0.000 0.000 0.218 200 A C 2.235 180.021 177.584 0.336 0.000 1.188 200 A CA 1.397 53.568 52.037 0.223 0.000 0.631 200 A CB -0.730 18.361 19.000 0.152 0.000 0.822 200 A HN 0.239 nan 8.150 nan 0.000 0.447 201 L N -0.184 121.263 121.223 0.373 0.000 2.127 201 L HA -0.206 4.134 4.340 0.000 0.000 0.211 201 L C 2.438 179.426 176.870 0.197 0.000 1.089 201 L CA 2.662 57.701 54.840 0.333 0.000 0.757 201 L CB -0.635 41.615 42.059 0.318 0.000 0.899 201 L HN 0.645 nan 8.230 nan 0.000 0.434 202 Q N -2.367 117.580 119.800 0.244 0.000 2.245 202 Q HA -0.232 4.109 4.340 0.000 0.000 0.201 202 Q C 2.087 178.255 176.000 0.279 0.000 0.955 202 Q CA 1.103 57.059 55.803 0.255 0.000 0.870 202 Q CB -0.266 28.666 28.738 0.323 0.000 0.945 202 Q HN 0.643 nan 8.270 nan 0.000 0.461 203 Y N -0.229 120.097 120.300 0.042 0.000 2.314 203 Y HA -0.070 4.480 4.550 0.000 0.000 0.293 203 Y C 1.552 177.356 175.900 -0.159 0.000 1.129 203 Y CA 1.070 58.997 58.100 -0.289 0.000 1.201 203 Y CB 0.220 38.339 38.460 -0.568 0.000 0.999 203 Y HN -0.023 nan 8.280 nan 0.000 0.541 204 V N 0.262 120.106 119.914 -0.116 0.000 3.235 204 V HA -0.054 4.066 4.120 0.000 0.000 0.259 204 V C 1.807 177.792 176.094 -0.182 0.000 1.133 204 V CA 1.184 63.356 62.300 -0.215 0.000 1.128 204 V CB -0.395 31.363 31.823 -0.108 0.000 0.757 204 V HN 0.235 nan 8.190 nan 0.000 0.469 205 R N -0.254 120.183 120.500 -0.106 0.000 2.317 205 R HA 0.289 4.629 4.340 0.000 0.000 0.208 205 R C 0.391 176.634 176.300 -0.094 0.000 0.914 205 R CA -0.042 56.004 56.100 -0.091 0.000 1.060 205 R CB 0.076 30.348 30.300 -0.046 0.000 1.015 205 R HN 0.392 nan 8.270 nan 0.000 0.498 206 I N 1.154 121.658 120.570 -0.110 0.000 2.618 206 I HA -0.086 4.084 4.170 0.000 0.000 0.284 206 I C 1.417 177.472 176.117 -0.103 0.000 1.146 206 I CA 0.581 61.827 61.300 -0.090 0.000 1.425 206 I CB 0.723 38.669 38.000 -0.090 0.000 1.383 206 I HN 0.120 nan 8.210 nan 0.000 0.562 207 R N 3.433 123.883 120.500 -0.084 0.000 2.006 207 R HA 0.172 4.512 4.340 0.000 0.000 0.181 207 R C 1.838 178.183 176.300 0.077 0.000 1.617 207 R CA -0.161 55.916 56.100 -0.037 0.000 1.276 207 R CB -0.262 29.993 30.300 -0.074 0.000 1.107 207 R HN 0.643 nan 8.270 nan 0.000 0.474 208 H N 1.131 120.188 119.070 -0.022 0.000 2.610 208 H HA -0.158 4.398 4.556 0.000 0.000 0.298 208 H C 1.679 177.004 175.328 -0.005 0.000 1.035 208 H CA 1.289 57.330 56.048 -0.011 0.000 1.123 208 H CB -0.126 29.632 29.762 -0.006 0.000 1.447 208 H HN 0.146 nan 8.280 nan 0.000 0.659 209 E N 0.547 120.848 120.200 0.169 0.000 2.476 209 E HA -0.237 4.113 4.350 0.000 0.000 0.241 209 E C 0.524 177.162 176.600 0.062 0.000 1.154 209 E CA 1.603 58.059 56.400 0.094 0.000 1.002 209 E CB -0.361 29.388 29.700 0.083 0.000 0.834 209 E HN 0.363 nan 8.360 nan 0.000 0.454 210 D N -0.201 120.225 120.400 0.044 0.000 2.393 210 D HA 0.022 4.662 4.640 0.000 0.000 0.232 210 D C -1.597 174.724 176.300 0.034 0.000 1.192 210 D CA -1.885 52.127 54.000 0.019 0.000 0.882 210 D CB 0.845 41.627 40.800 -0.029 0.000 1.038 210 D HN -0.004 nan 8.370 nan 0.000 0.499 211 P HA -0.104 nan 4.420 nan 0.000 0.231 211 P C 0.807 178.134 177.300 0.046 0.000 1.158 211 P CA 0.400 63.520 63.100 0.034 0.000 0.763 211 P CB 0.270 31.988 31.700 0.029 0.000 0.805 212 R N -0.318 120.221 120.500 0.064 0.000 2.339 212 R HA 0.152 4.492 4.340 0.000 0.000 0.199 212 R C 1.635 178.005 176.300 0.116 0.000 1.018 212 R CA 0.474 56.643 56.100 0.115 0.000 1.036 212 R CB -0.617 29.789 30.300 0.176 0.000 0.899 212 R HN 0.212 nan 8.270 nan 0.000 0.473 213 G N 1.597 110.439 108.800 0.069 0.000 2.556 213 G HA2 -0.386 3.574 3.960 0.000 0.000 0.283 213 G HA3 -0.386 3.574 3.960 0.000 0.000 0.283 213 G C 0.269 175.203 174.900 0.056 0.000 1.177 213 G CA 0.464 45.600 45.100 0.061 0.000 0.978 213 G HN 0.263 nan 8.290 nan 0.000 0.554 214 D N -0.355 120.085 120.400 0.067 0.000 2.123 214 D HA 0.042 4.682 4.640 0.000 0.000 0.200 214 D C 2.160 178.497 176.300 0.062 0.000 0.976 214 D CA 1.561 55.587 54.000 0.043 0.000 0.831 214 D CB -0.314 40.513 40.800 0.046 0.000 0.974 214 D HN 0.296 nan 8.370 nan 0.000 0.469 215 F N 1.725 121.662 119.950 -0.022 0.000 2.115 215 F HA -0.192 4.335 4.527 0.000 0.000 0.300 215 F C 2.104 177.884 175.800 -0.034 0.000 1.092 215 F CA 2.107 60.094 58.000 -0.022 0.000 1.245 215 F CB -0.530 38.464 39.000 -0.010 0.000 0.995 215 F HN -0.032 nan 8.300 nan 0.000 0.481 216 G N -0.046 108.713 108.800 -0.068 0.000 2.433 216 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 216 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 216 G C 1.827 176.577 174.900 -0.251 0.000 1.186 216 G CA 0.732 45.719 45.100 -0.188 0.000 0.779 216 G HN 0.387 nan 8.290 nan 0.000 0.543 217 R N 0.057 120.447 120.500 -0.183 0.000 2.117 217 R HA -0.151 4.189 4.340 0.000 0.000 0.243 217 R C 2.581 178.746 176.300 -0.225 0.000 1.143 217 R CA 1.889 57.866 56.100 -0.206 0.000 0.968 217 R CB -0.288 29.925 30.300 -0.144 0.000 0.863 217 R HN 0.525 nan 8.270 nan 0.000 0.444 218 Q N 0.364 120.030 119.800 -0.225 0.000 2.083 218 Q HA -0.202 4.138 4.340 0.000 0.000 0.198 218 Q C 1.293 177.134 176.000 -0.266 0.000 0.969 218 Q CA 2.140 57.812 55.803 -0.218 0.000 0.838 218 Q CB -0.122 28.499 28.738 -0.195 0.000 0.900 218 Q HN 0.364 nan 8.270 nan 0.000 0.436 219 D N -0.242 119.914 120.400 -0.406 0.000 2.117 219 D HA -0.143 4.497 4.640 0.000 0.000 0.197 219 D C 2.052 178.222 176.300 -0.216 0.000 0.987 219 D CA 1.249 55.019 54.000 -0.384 0.000 0.829 219 D CB 0.166 40.646 40.800 -0.532 0.000 0.961 219 D HN 0.175 nan 8.370 nan 0.000 0.460 220 R N -0.144 120.206 120.500 -0.250 0.000 2.092 220 R HA -0.123 4.217 4.340 0.000 0.000 0.231 220 R C 2.421 178.637 176.300 -0.140 0.000 1.119 220 R CA 1.045 56.995 56.100 -0.251 0.000 0.970 220 R CB -0.267 29.669 30.300 -0.607 0.000 0.864 220 R HN 0.370 nan 8.270 nan 0.000 0.440 221 Q N 0.900 120.603 119.800 -0.162 0.000 2.030 221 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 221 Q C 2.258 178.236 176.000 -0.035 0.000 0.986 221 Q CA 1.754 57.496 55.803 -0.102 0.000 0.843 221 Q CB -0.061 28.602 28.738 -0.126 0.000 0.904 221 Q HN 0.208 nan 8.270 nan 0.000 0.420 222 R N 0.150 120.619 120.500 -0.051 0.000 2.097 222 R HA -0.212 4.128 4.340 0.000 0.000 0.236 222 R C 1.620 177.935 176.300 0.025 0.000 1.135 222 R CA 2.294 58.385 56.100 -0.015 0.000 0.934 222 R CB -0.395 29.883 30.300 -0.037 0.000 0.846 222 R HN 0.322 nan 8.270 nan 0.000 0.431 223 D N -0.203 120.215 120.400 0.030 0.000 2.191 223 D HA -0.180 4.460 4.640 0.000 0.000 0.195 223 D C 1.853 178.210 176.300 0.095 0.000 1.003 223 D CA 1.566 55.610 54.000 0.073 0.000 0.867 223 D CB -0.130 40.740 40.800 0.116 0.000 0.926 223 D HN 0.156 nan 8.370 nan 0.000 0.450 224 V N 0.320 120.308 119.914 0.125 0.000 2.407 224 V HA -0.124 3.996 4.120 0.000 0.000 0.245 224 V C 2.379 178.560 176.094 0.146 0.000 1.041 224 V CA 0.891 63.285 62.300 0.157 0.000 1.040 224 V CB -0.245 31.727 31.823 0.248 0.000 0.671 224 V HN 0.206 nan 8.190 nan 0.000 0.455 225 I N -0.470 120.179 120.570 0.131 0.000 2.202 225 I HA -0.209 3.961 4.170 0.000 0.000 0.242 225 I C 2.295 178.463 176.117 0.085 0.000 1.091 225 I CA 1.504 62.878 61.300 0.123 0.000 1.368 225 I CB -0.299 37.753 38.000 0.087 0.000 1.058 225 I HN 0.227 nan 8.210 nan 0.000 0.410 226 I N 1.211 121.820 120.570 0.063 0.000 2.361 226 I HA -0.159 4.011 4.170 0.000 0.000 0.251 226 I C 2.472 178.617 176.117 0.047 0.000 1.133 226 I CA 1.274 62.603 61.300 0.049 0.000 1.413 226 I CB -1.004 37.020 38.000 0.040 0.000 1.073 226 I HN 0.153 nan 8.210 nan 0.000 0.424 227 G N 0.537 109.369 108.800 0.053 0.000 2.453 227 G HA2 -0.227 3.733 3.960 0.000 0.000 0.215 227 G HA3 -0.227 3.733 3.960 0.000 0.000 0.215 227 G C 1.761 176.679 174.900 0.029 0.000 1.201 227 G CA 0.983 46.105 45.100 0.038 0.000 0.784 227 G HN 0.386 nan 8.290 nan 0.000 0.545 228 I N 1.663 122.256 120.570 0.038 0.000 2.163 228 I HA -0.235 3.936 4.170 0.000 0.000 0.243 228 I C 3.316 179.451 176.117 0.031 0.000 1.085 228 I CA 1.154 62.469 61.300 0.025 0.000 1.347 228 I CB -0.333 37.695 38.000 0.047 0.000 1.044 228 I HN 0.242 nan 8.210 nan 0.000 0.408 229 A N 0.832 123.680 122.820 0.046 0.000 1.940 229 A HA -0.234 4.086 4.320 0.000 0.000 0.219 229 A C 2.027 179.630 177.584 0.033 0.000 1.176 229 A CA 1.892 53.955 52.037 0.044 0.000 0.631 229 A CB -0.755 18.274 19.000 0.047 0.000 0.814 229 A HN 0.449 nan 8.150 nan 0.000 0.446 230 N N -0.301 118.416 118.700 0.028 0.000 2.430 230 N HA -0.107 4.634 4.740 0.000 0.000 0.186 230 N C 1.257 176.776 175.510 0.014 0.000 1.032 230 N CA 1.265 54.328 53.050 0.022 0.000 0.893 230 N CB -0.097 38.401 38.487 0.018 0.000 0.957 230 N HN 0.638 nan 8.380 nan 0.000 0.442 231 K N -0.867 119.539 120.400 0.010 0.000 2.391 231 K HA 0.201 4.521 4.320 0.000 0.000 0.197 231 K C 1.552 178.152 176.600 -0.001 0.000 1.087 231 K CA -0.003 56.284 56.287 0.000 0.000 1.012 231 K CB 0.890 33.384 32.500 -0.010 0.000 0.925 231 K HN -0.107 nan 8.250 nan 0.000 0.547 232 V N 2.161 122.079 119.914 0.006 0.000 2.535 232 V HA -0.099 4.022 4.120 0.000 0.000 0.246 232 V C 1.631 177.733 176.094 0.013 0.000 1.045 232 V CA 1.143 63.445 62.300 0.004 0.000 1.058 232 V CB -0.278 31.552 31.823 0.013 0.000 0.689 232 V HN 0.321 nan 8.190 nan 0.000 0.461 233 I N -2.189 118.397 120.570 0.028 0.000 3.648 233 I HA 0.288 4.458 4.170 0.000 0.000 0.305 233 I C 1.079 177.216 176.117 0.033 0.000 1.345 233 I CA 0.761 62.086 61.300 0.041 0.000 1.325 233 I CB 0.050 38.090 38.000 0.067 0.000 1.188 233 I HN 0.062 nan 8.210 nan 0.000 0.460 234 S N 0.250 115.961 115.700 0.017 0.000 3.608 234 S HA 0.209 4.679 4.470 0.000 0.000 0.234 234 S C 0.986 175.587 174.600 0.002 0.000 1.077 234 S CA 0.472 58.678 58.200 0.010 0.000 0.827 234 S CB -0.478 62.726 63.200 0.007 0.000 0.964 234 S HN 0.705 nan 8.310 nan 0.000 0.547 247 A N 0.932 123.700 122.820 -0.087 0.000 2.577 247 A HA 0.150 4.470 4.320 0.000 0.000 0.280 247 A C 1.136 178.694 177.584 -0.045 0.000 1.331 247 A CA -0.117 51.889 52.037 -0.052 0.000 0.935 247 A CB 0.196 19.170 19.000 -0.044 0.000 1.082 247 A HN 0.306 nan 8.150 nan 0.000 0.525 248 V N -0.482 119.391 119.914 -0.068 0.000 2.788 248 V HA 0.333 4.453 4.120 0.000 0.000 0.251 248 V C 1.365 177.478 176.094 0.031 0.000 1.068 248 V CA 1.866 64.144 62.300 -0.037 0.000 1.090 248 V CB -0.806 30.939 31.823 -0.130 0.000 0.710 248 V HN 1.390 nan 8.190 nan 0.000 0.467 249 G N 1.162 109.974 108.800 0.020 0.000 2.698 249 G HA2 -0.314 3.646 3.960 0.000 0.000 0.233 249 G HA3 -0.314 3.646 3.960 0.000 0.000 0.233 249 G C 0.230 175.188 174.900 0.097 0.000 1.352 249 G CA 0.242 45.372 45.100 0.050 0.000 0.879 249 G HN 0.661 nan 8.290 nan 0.000 0.567 250 D N 0.324 120.779 120.400 0.091 0.000 2.392 250 D HA -0.055 4.585 4.640 0.000 0.000 0.228 250 D C 1.548 177.933 176.300 0.142 0.000 1.003 250 D CA 0.916 54.982 54.000 0.110 0.000 0.917 250 D CB -0.331 40.518 40.800 0.081 0.000 0.890 250 D HN 0.291 nan 8.370 nan 0.000 0.532 251 N N -0.499 118.291 118.700 0.150 0.000 2.443 251 N HA -0.030 4.710 4.740 0.000 0.000 0.184 251 N C -0.145 175.511 175.510 0.243 0.000 1.037 251 N CA 0.209 53.360 53.050 0.169 0.000 0.896 251 N CB -0.228 38.352 38.487 0.154 0.000 0.959 251 N HN 0.218 nan 8.380 nan 0.000 0.442 252 F N 0.281 120.270 119.950 0.066 0.000 2.411 252 F HA 0.444 4.971 4.527 0.000 0.000 0.324 252 F C 0.078 175.927 175.800 0.082 0.000 1.086 252 F CA -0.604 57.437 58.000 0.067 0.000 1.028 252 F CB 1.071 40.094 39.000 0.038 0.000 1.284 252 F HN -0.171 nan 8.300 nan 0.000 0.501 253 Q N 2.305 121.970 119.800 -0.224 0.000 3.793 253 Q HA 0.176 4.517 4.340 0.000 0.000 0.167 253 Q C -1.203 174.665 176.000 -0.220 0.000 0.828 253 Q CA -0.130 55.645 55.803 -0.047 0.000 0.847 253 Q CB 1.096 29.904 28.738 0.118 0.000 1.498 253 Q HN 0.764 nan 8.270 nan 0.000 0.471 254 T N 0.270 114.635 114.554 -0.316 0.000 2.926 254 T HA 0.665 5.015 4.350 0.000 0.000 0.289 254 T C -0.576 173.784 174.700 -0.567 0.000 1.054 254 T CA -0.472 61.237 62.100 -0.650 0.000 1.015 254 T CB 0.964 69.617 68.868 -0.357 0.000 1.167 254 T HN 0.610 nan 8.240 nan 0.000 0.526 258 L N 0.937 122.147 121.223 -0.022 0.000 2.129 258 L HA -0.109 4.231 4.340 0.000 0.000 0.212 258 L C 2.822 179.672 176.870 -0.033 0.000 1.087 258 L CA 2.731 57.553 54.840 -0.030 0.000 0.757 258 L CB -2.146 39.899 42.059 -0.024 0.000 0.896 258 L HN 0.988 nan 8.230 nan 0.000 0.434 259 T N -1.463 113.075 114.554 -0.026 0.000 2.668 259 T HA -0.159 4.191 4.350 0.000 0.000 0.262 259 T C 1.589 176.262 174.700 -0.045 0.000 1.045 259 T CA 1.170 63.255 62.100 -0.024 0.000 1.152 259 T CB -0.265 68.597 68.868 -0.011 0.000 0.864 259 T HN 0.238 nan 8.240 nan 0.000 0.419 260 D N 1.099 121.461 120.400 -0.063 0.000 2.116 260 D HA -0.094 4.546 4.640 0.000 0.000 0.193 260 D C 2.215 178.395 176.300 -0.200 0.000 0.998 260 D CA 0.835 54.748 54.000 -0.146 0.000 0.836 260 D CB -0.285 40.413 40.800 -0.170 0.000 0.951 260 D HN 0.172 nan 8.370 nan 0.000 0.449 261 I N 1.343 121.822 120.570 -0.151 0.000 2.069 261 I HA -0.279 3.892 4.170 0.000 0.000 0.237 261 I C 2.467 178.545 176.117 -0.066 0.000 1.053 261 I CA 1.366 62.597 61.300 -0.116 0.000 1.311 261 I CB -1.465 36.494 38.000 -0.068 0.000 1.030 261 I HN 0.048 nan 8.210 nan 0.000 0.398 262 T N 1.192 115.720 114.554 -0.042 0.000 2.624 262 T HA -0.140 4.210 4.350 0.000 0.000 0.268 262 T C 1.346 176.047 174.700 0.002 0.000 1.041 262 T CA 1.157 63.247 62.100 -0.017 0.000 1.159 262 T CB -0.407 68.451 68.868 -0.017 0.000 0.863 262 T HN 0.273 nan 8.240 nan 0.000 0.434 266 A N -0.322 122.538 122.820 0.067 0.000 2.564 266 A HA 0.560 4.880 4.320 0.000 0.000 0.279 266 A C 0.569 178.142 177.584 -0.018 0.000 1.232 266 A CA 0.809 52.858 52.037 0.021 0.000 0.950 266 A CB -0.269 18.736 19.000 0.007 0.000 1.138 266 A HN 0.371 nan 8.150 nan 0.000 0.526 267 N N -2.361 116.322 118.700 -0.027 0.000 1.983 267 N HA 0.197 4.937 4.740 0.000 0.000 0.234 267 N C -0.970 174.322 175.510 -0.363 0.000 1.339 267 N CA 0.067 52.964 53.050 -0.255 0.000 0.826 267 N CB 0.567 38.774 38.487 -0.467 0.000 1.156 267 N HN 0.379 nan 8.380 nan 0.000 0.468 268 Y N 0.629 120.968 120.300 0.065 0.000 2.341 268 Y HA 0.469 5.020 4.550 0.000 0.000 0.338 268 Y C 0.356 176.282 175.900 0.043 0.000 0.965 268 Y CA -1.112 57.030 58.100 0.070 0.000 1.108 268 Y CB 1.903 40.439 38.460 0.127 0.000 1.180 268 Y HN -0.053 nan 8.280 nan 0.000 0.458 269 S N -0.875 114.920 115.700 0.158 0.000 2.835 269 S HA 0.136 4.606 4.470 0.000 0.000 0.248 269 S C 0.215 174.865 174.600 0.084 0.000 1.070 269 S CA -0.478 57.778 58.200 0.092 0.000 1.090 269 S CB -0.132 63.099 63.200 0.052 0.000 0.978 269 S HN 0.507 nan 8.310 nan 0.000 0.510 270 S N 0.675 116.441 115.700 0.109 0.000 2.515 270 S HA -0.018 4.452 4.470 0.000 0.000 0.231 270 S C 1.513 176.137 174.600 0.040 0.000 0.987 270 S CA 0.764 59.006 58.200 0.070 0.000 0.936 270 S CB -0.061 63.169 63.200 0.051 0.000 0.766 270 S HN 0.565 nan 8.310 nan 0.000 0.528 271 V N 2.262 122.203 119.914 0.044 0.000 3.444 271 V HA 0.075 4.195 4.120 0.000 0.000 0.271 271 V C 0.820 176.932 176.094 0.030 0.000 1.188 271 V CA 0.342 62.662 62.300 0.033 0.000 1.168 271 V CB -0.672 31.173 31.823 0.037 0.000 0.810 271 V HN 0.325 nan 8.190 nan 0.000 0.500 272 L N 0.770 122.012 121.223 0.031 0.000 2.453 272 L HA 0.087 4.427 4.340 0.000 0.000 0.274 272 L C 1.291 178.174 176.870 0.022 0.000 1.270 272 L CA 0.780 55.635 54.840 0.025 0.000 0.822 272 L CB -0.132 41.942 42.059 0.025 0.000 1.091 272 L HN 0.185 nan 8.230 nan 0.000 0.546 273 K N 2.677 123.088 120.400 0.017 0.000 3.271 273 K HA -0.019 4.301 4.320 0.000 0.000 0.281 273 K C -0.321 176.291 176.600 0.020 0.000 1.000 273 K CA 0.309 56.606 56.287 0.017 0.000 1.087 273 K CB -0.925 31.582 32.500 0.011 0.000 1.214 273 K HN 0.369 nan 8.250 nan 0.000 0.313 274 N N 0.139 118.853 118.700 0.023 0.000 2.598 274 N HA -0.015 4.725 4.740 0.000 0.000 0.295 274 N C -0.792 174.734 175.510 0.026 0.000 1.729 274 N CA -0.142 52.923 53.050 0.025 0.000 0.877 274 N CB 1.196 39.698 38.487 0.024 0.000 1.405 274 N HN -0.078 nan 8.380 nan 0.000 0.491 275 V N 0.731 120.661 119.914 0.027 0.000 2.205 275 V HA 0.242 4.362 4.120 0.000 0.000 0.263 275 V C -0.686 175.428 176.094 0.032 0.000 1.138 275 V CA -0.511 61.806 62.300 0.028 0.000 1.059 275 V CB 0.136 31.974 31.823 0.025 0.000 1.232 275 V HN 0.075 nan 8.190 nan 0.000 0.469 276 D N 3.086 123.507 120.400 0.035 0.000 2.256 276 D HA 0.481 5.121 4.640 0.000 0.000 0.250 276 D C -0.014 176.310 176.300 0.040 0.000 1.093 276 D CA 0.473 54.497 54.000 0.040 0.000 0.882 276 D CB 1.762 42.584 40.800 0.037 0.000 1.185 276 D HN 0.548 nan 8.370 nan 0.000 0.437 277 S N 1.898 117.623 115.700 0.042 0.000 2.677 277 S HA 0.754 5.224 4.470 0.000 0.000 0.304 277 S C -1.633 172.998 174.600 0.052 0.000 1.108 277 S CA -0.545 57.676 58.200 0.035 0.000 0.944 277 S CB 0.906 64.110 63.200 0.006 0.000 1.127 277 S HN 0.586 nan 8.310 nan 0.000 0.511 278 Q N 0.565 120.389 119.800 0.041 0.000 2.666 278 Q HA 0.393 4.734 4.340 0.000 0.000 0.276 278 Q C -1.784 174.239 176.000 0.039 0.000 0.952 278 Q CA -0.900 54.939 55.803 0.060 0.000 0.850 278 Q CB 0.924 29.684 28.738 0.037 0.000 1.512 278 Q HN 0.630 nan 8.270 nan 0.000 0.395 279 E N 1.412 121.646 120.200 0.056 0.000 2.191 279 E HA 0.353 4.703 4.350 0.000 0.000 0.274 279 E C -1.008 175.627 176.600 0.057 0.000 0.948 279 E CA -1.051 55.371 56.400 0.037 0.000 0.802 279 E CB 1.365 31.079 29.700 0.023 0.000 1.137 279 E HN 0.596 nan 8.360 nan 0.000 0.397 280 L N 4.177 125.437 121.223 0.062 0.000 2.559 280 L HA 0.033 4.373 4.340 0.000 0.000 0.274 280 L C -0.136 176.864 176.870 0.218 0.000 1.205 280 L CA 0.915 55.826 54.840 0.119 0.000 0.907 280 L CB -0.017 42.128 42.059 0.144 0.000 1.153 280 L HN 0.500 nan 8.230 nan 0.000 0.490 281 K N 3.324 123.829 120.400 0.174 0.000 2.102 281 K HA 0.765 5.085 4.320 0.000 0.000 0.244 281 K C 0.064 176.762 176.600 0.163 0.000 1.021 281 K CA -0.107 56.290 56.287 0.184 0.000 0.913 281 K CB 0.796 33.346 32.500 0.084 0.000 1.062 281 K HN 0.914 nan 8.250 nan 0.000 0.485 282 G N 0.817 109.644 108.800 0.046 0.000 2.347 282 G HA2 0.017 3.977 3.960 0.000 0.000 0.321 282 G HA3 0.017 3.977 3.960 0.000 0.000 0.321 282 G C -1.761 172.919 174.900 -0.366 0.000 1.412 282 G CA -0.932 44.033 45.100 -0.224 0.000 0.990 282 G HN 0.418 nan 8.290 nan 0.000 0.637 283 E N -0.994 118.972 120.200 -0.389 0.000 2.227 283 E HA 0.635 4.985 4.350 0.000 0.000 0.268 283 E C 0.664 177.016 176.600 -0.414 0.000 0.990 283 E CA 0.205 56.437 56.400 -0.280 0.000 0.856 283 E CB 1.672 31.289 29.700 -0.139 0.000 1.159 283 E HN 0.875 nan 8.360 nan 0.000 0.401 284 G N 0.726 109.422 108.800 -0.173 0.000 2.389 284 G HA2 0.506 4.466 3.960 0.000 0.000 0.317 284 G HA3 0.506 4.466 3.960 0.000 0.000 0.317 284 G C -0.729 174.108 174.900 -0.106 0.000 1.137 284 G CA -0.464 44.548 45.100 -0.146 0.000 0.870 284 G HN 0.524 nan 8.290 nan 0.000 0.496 288 Y N 4.157 124.542 120.300 0.141 0.000 2.304 288 Y HA 0.604 5.154 4.550 0.000 0.000 0.327 288 Y C 0.041 176.024 175.900 0.138 0.000 1.209 288 Y CA 0.026 58.205 58.100 0.132 0.000 1.299 288 Y CB 1.508 40.022 38.460 0.090 0.000 1.249 288 Y HN 0.487 nan 8.280 nan 0.000 0.519 289 S N 4.164 119.351 115.700 -0.854 0.000 2.478 289 S HA 0.210 4.681 4.470 0.000 0.000 0.312 289 S C 0.474 174.439 174.600 -1.057 0.000 1.094 289 S CA -0.664 57.172 58.200 -0.607 0.000 1.081 289 S CB 1.079 64.189 63.200 -0.150 0.000 1.007 289 S HN 0.939 nan 8.310 nan 0.000 0.475 290 E N 2.949 122.815 120.200 -0.556 0.000 2.427 290 E HA -0.030 4.321 4.350 0.000 0.000 0.196 290 E C 1.583 178.091 176.600 -0.154 0.000 1.028 290 E CA 0.575 56.830 56.400 -0.241 0.000 0.864 290 E CB 0.119 29.811 29.700 -0.012 0.000 0.813 290 E HN 0.624 nan 8.360 nan 0.000 0.514 291 S N -0.744 114.864 115.700 -0.153 0.000 2.325 291 S HA -0.124 4.347 4.470 0.000 0.000 0.214 291 S C 1.665 176.111 174.600 -0.257 0.000 1.031 291 S CA 0.822 58.933 58.200 -0.148 0.000 0.972 291 S CB -0.260 62.892 63.200 -0.079 0.000 0.908 291 S HN 0.373 nan 8.310 nan 0.000 0.453 292 Y N 1.156 121.223 120.300 -0.389 0.000 2.220 292 Y HA 0.233 4.783 4.550 0.001 0.000 0.291 292 Y C 2.395 177.820 175.900 -0.791 0.000 1.129 292 Y CA 0.816 58.514 58.100 -0.669 0.000 1.161 292 Y CB -0.547 37.351 38.460 -0.937 0.000 0.997 292 Y HN 0.552 nan 8.280 nan 0.000 0.522 293 G N -1.041 107.523 108.800 -0.393 0.000 2.201 293 G HA2 -0.215 3.745 3.960 0.000 0.000 0.212 293 G HA3 -0.215 3.745 3.960 0.000 0.000 0.212 293 G C 0.057 175.129 174.900 0.286 0.000 0.994 293 G CA 0.008 45.087 45.100 -0.036 0.000 0.644 293 G HN 0.442 nan 8.290 nan 0.000 0.508 294 F N -0.767 119.385 119.950 0.337 0.000 2.706 294 F HA 0.797 5.324 4.527 0.000 0.000 0.328 294 F C -0.534 175.408 175.800 0.236 0.000 1.123 294 F CA -1.796 56.394 58.000 0.317 0.000 0.978 294 F CB 0.594 39.698 39.000 0.173 0.000 1.404 294 F HN -0.157 nan 8.300 nan 0.000 0.497 295 D N 1.685 122.419 120.400 0.557 0.000 2.425 295 D HA 0.354 4.994 4.640 0.000 0.000 0.247 295 D C -0.649 175.772 176.300 0.203 0.000 1.147 295 D CA 0.420 54.621 54.000 0.336 0.000 0.879 295 D CB 1.464 42.401 40.800 0.229 0.000 1.179 295 D HN 0.298 nan 8.370 nan 0.000 0.456 296 L N 2.467 123.748 121.223 0.097 0.000 2.322 296 L HA 0.355 4.695 4.340 0.000 0.000 0.269 296 L C -0.797 175.979 176.870 -0.157 0.000 1.012 296 L CA -0.919 53.851 54.840 -0.117 0.000 0.815 296 L CB 1.314 43.206 42.059 -0.278 0.000 1.295 296 L HN 0.292 nan 8.230 nan 0.000 0.438 297 Y N 1.649 121.706 120.300 -0.404 0.000 2.320 297 Y HA 0.556 5.106 4.550 0.000 0.000 0.334 297 Y C -1.359 174.230 175.900 -0.518 0.000 1.055 297 Y CA -0.256 57.663 58.100 -0.302 0.000 1.143 297 Y CB 0.748 39.109 38.460 -0.166 0.000 1.193 297 Y HN 0.424 nan 8.280 nan 0.000 0.477 298 Y N 5.524 125.435 120.300 -0.649 0.000 2.524 298 Y HA 0.335 4.885 4.550 0.000 0.000 0.347 298 Y C -1.407 174.150 175.900 -0.571 0.000 1.005 298 Y CA -1.468 56.385 58.100 -0.411 0.000 1.025 298 Y CB 1.441 39.778 38.460 -0.205 0.000 1.275 298 Y HN 0.571 nan 8.280 nan 0.000 0.460 299 F N 2.930 122.762 119.950 -0.196 0.000 2.291 299 F HA 0.724 5.251 4.527 0.000 0.000 0.368 299 F C 0.049 175.823 175.800 -0.044 0.000 1.085 299 F CA -1.021 56.904 58.000 -0.125 0.000 1.165 299 F CB 0.054 39.057 39.000 0.006 0.000 1.429 299 F HN 0.574 nan 8.300 nan 0.000 0.503 300 A N 7.697 130.309 122.820 -0.346 0.000 2.395 300 A HA 0.457 4.778 4.320 0.000 0.000 0.286 300 A C -2.441 174.920 177.584 -0.371 0.000 1.193 300 A CA -1.314 50.570 52.037 -0.255 0.000 0.852 300 A CB -0.616 18.258 19.000 -0.209 0.000 1.118 300 A HN 0.514 nan 8.150 nan 0.000 0.524 301 P HA 0.030 nan 4.420 nan 0.000 0.270 301 P C -0.392 176.846 177.300 -0.103 0.000 1.223 301 P CA -0.230 62.818 63.100 -0.086 0.000 0.785 301 P CB 0.539 32.270 31.700 0.053 0.000 0.923 302 D N 2.335 122.697 120.400 -0.062 0.000 2.402 302 D HA -0.020 4.621 4.640 0.000 0.000 0.235 302 D C 0.946 177.232 176.300 -0.024 0.000 1.226 302 D CA -0.066 53.904 54.000 -0.050 0.000 0.918 302 D CB 0.281 41.065 40.800 -0.027 0.000 1.043 302 D HN 0.130 nan 8.370 nan 0.000 0.506 303 K N 1.924 122.305 120.400 -0.031 0.000 2.127 303 K HA -0.192 4.128 4.320 0.000 0.000 0.212 303 K C 1.650 178.243 176.600 -0.011 0.000 1.050 303 K CA 1.390 57.666 56.287 -0.019 0.000 0.929 303 K CB -0.583 31.903 32.500 -0.024 0.000 0.715 303 K HN 0.378 nan 8.250 nan 0.000 0.457 304 T N 1.048 115.594 114.554 -0.014 0.000 2.770 304 T HA -0.125 4.225 4.350 0.000 0.000 0.263 304 T C 1.585 176.280 174.700 -0.009 0.000 1.039 304 T CA 1.668 63.761 62.100 -0.011 0.000 1.142 304 T CB -0.311 68.549 68.868 -0.014 0.000 0.868 304 T HN 0.279 nan 8.240 nan 0.000 0.435 305 D N 0.365 120.761 120.400 -0.007 0.000 2.219 305 D HA -0.031 4.609 4.640 0.000 0.000 0.205 305 D C 1.881 178.178 176.300 -0.005 0.000 0.970 305 D CA 0.301 54.298 54.000 -0.006 0.000 0.851 305 D CB -0.217 40.586 40.800 0.006 0.000 0.943 305 D HN 0.121 nan 8.370 nan 0.000 0.488 306 L N 0.495 121.721 121.223 0.006 0.000 2.131 306 L HA -0.094 4.246 4.340 0.000 0.000 0.210 306 L C 1.938 178.813 176.870 0.008 0.000 1.092 306 L CA 1.574 56.424 54.840 0.016 0.000 0.759 306 L CB -0.266 41.808 42.059 0.025 0.000 0.903 306 L HN -0.039 nan 8.230 nan 0.000 0.435 307 E N -0.553 119.648 120.200 0.002 0.000 2.051 307 E HA -0.195 4.155 4.350 0.000 0.000 0.189 307 E C 2.269 178.862 176.600 -0.012 0.000 0.979 307 E CA 0.794 57.194 56.400 0.002 0.000 0.803 307 E CB -0.338 29.362 29.700 0.001 0.000 0.761 307 E HN 0.435 nan 8.360 nan 0.000 0.451 308 R N 0.788 121.274 120.500 -0.023 0.000 2.112 308 R HA -0.177 4.163 4.340 0.000 0.000 0.242 308 R C 2.438 178.695 176.300 -0.073 0.000 1.137 308 R CA 1.735 57.812 56.100 -0.038 0.000 0.944 308 R CB -0.453 29.824 30.300 -0.039 0.000 0.857 308 R HN 0.143 nan 8.270 nan 0.000 0.435 309 I N 0.419 120.928 120.570 -0.101 0.000 2.226 309 I HA -0.288 3.883 4.170 0.000 0.000 0.245 309 I C 2.328 178.340 176.117 -0.176 0.000 1.100 309 I CA 1.214 62.381 61.300 -0.222 0.000 1.374 309 I CB -0.194 37.673 38.000 -0.220 0.000 1.057 309 I HN 0.269 nan 8.210 nan 0.000 0.413 310 I N 0.049 120.604 120.570 -0.024 0.000 2.226 310 I HA -0.193 3.978 4.170 0.000 0.000 0.245 310 I C 1.410 177.566 176.117 0.065 0.000 1.100 310 I CA 0.841 62.185 61.300 0.073 0.000 1.374 310 I CB -0.542 37.498 38.000 0.067 0.000 1.057 310 I HN 0.219 nan 8.210 nan 0.000 0.413 314 K N 0.945 121.477 120.400 0.220 0.000 2.057 314 K HA -0.158 4.162 4.320 0.000 0.000 0.207 314 K C 1.777 178.435 176.600 0.097 0.000 1.049 314 K CA 1.677 58.040 56.287 0.127 0.000 0.931 314 K CB -0.047 32.508 32.500 0.092 0.000 0.714 314 K HN 0.080 nan 8.250 nan 0.000 0.440 315 K N 0.731 121.183 120.400 0.086 0.000 2.147 315 K HA -0.056 4.264 4.320 0.000 0.000 0.205 315 K C 1.948 178.591 176.600 0.072 0.000 1.049 315 K CA 1.248 57.573 56.287 0.064 0.000 0.936 315 K CB 0.103 32.630 32.500 0.045 0.000 0.722 315 K HN -0.055 nan 8.250 nan 0.000 0.446 316 S N 0.365 116.125 115.700 0.100 0.000 2.474 316 S HA -0.014 4.457 4.470 0.000 0.000 0.235 316 S C 1.401 176.046 174.600 0.075 0.000 0.997 316 S CA 0.720 58.977 58.200 0.095 0.000 0.949 316 S CB -0.024 63.263 63.200 0.146 0.000 0.766 316 S HN 0.193 nan 8.310 nan 0.000 0.517 317 L N -0.239 121.032 121.223 0.079 0.000 2.864 317 L HA 0.411 4.751 4.340 0.000 0.000 0.177 317 L C -0.172 176.737 176.870 0.067 0.000 1.341 317 L CA 0.185 55.065 54.840 0.067 0.000 0.892 317 L CB 0.209 42.303 42.059 0.059 0.000 1.290 317 L HN 0.088 nan 8.230 nan 0.000 0.545 318 D N -0.717 119.720 120.400 0.062 0.000 2.474 318 D HA 0.357 4.997 4.640 0.000 0.000 0.199 318 D C -1.469 174.859 176.300 0.048 0.000 1.151 318 D CA -0.115 53.917 54.000 0.053 0.000 0.785 318 D CB 2.506 43.337 40.800 0.053 0.000 2.567 318 D HN 0.004 nan 8.370 nan 0.000 0.491 319 I N 0.630 121.225 120.570 0.042 0.000 3.217 319 I HA 0.703 4.873 4.170 0.000 0.000 0.308 319 I C -0.186 175.949 176.117 0.030 0.000 1.091 319 I CA -0.053 61.269 61.300 0.037 0.000 1.013 319 I CB 2.235 40.256 38.000 0.035 0.000 1.250 319 I HN 0.392 nan 8.210 nan 0.000 0.496 320 T N 0.000 114.570 114.554 0.026 0.000 3.816 320 T HA 0.000 4.350 4.350 0.000 0.000 0.228 320 T CA 0.000 62.113 62.100 0.022 0.000 1.349 320 T CB 0.000 68.881 68.868 0.021 0.000 0.612 320 T HN 0.000 nan 8.240 nan 0.000 0.658