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 2ph9_1_C DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSPMYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RERR 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.296 176.300 -0.007 0.000 2.045 -5 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 -5 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 -4 D N 0.423 120.821 120.400 -0.003 0.000 2.216 -4 D HA -0.058 4.581 4.640 -0.000 0.000 0.208 -4 D C 1.124 177.436 176.300 0.021 0.000 0.960 -4 D CA 0.638 54.644 54.000 0.008 0.000 0.861 -4 D CB 0.275 41.080 40.800 0.009 0.000 0.985 -4 D HN 0.138 nan 8.370 nan 0.000 0.493 -3 D N 0.987 121.393 120.400 0.010 0.000 2.097 -3 D HA -0.119 4.520 4.640 -0.000 0.000 0.197 -3 D C 1.384 177.691 176.300 0.011 0.000 0.984 -3 D CA 0.869 54.885 54.000 0.027 0.000 0.826 -3 D CB -0.222 40.555 40.800 -0.038 0.000 0.973 -3 D HN 0.121 nan 8.370 nan 0.000 0.460 -2 D N 0.472 120.835 120.400 -0.062 0.000 2.133 -2 D HA -0.160 4.480 4.640 -0.000 0.000 0.192 -2 D C 1.913 178.236 176.300 0.038 0.000 1.001 -2 D CA 1.195 55.161 54.000 -0.056 0.000 0.844 -2 D CB -0.062 40.713 40.800 -0.042 0.000 0.944 -2 D HN 0.188 nan 8.370 nan 0.000 0.447 -1 K N -0.126 120.297 120.400 0.038 0.000 2.097 -1 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 -1 K C 2.170 178.809 176.600 0.064 0.000 1.050 -1 K CA 0.348 56.662 56.287 0.044 0.000 0.938 -1 K CB -0.160 32.357 32.500 0.027 0.000 0.718 -1 K HN 0.132 nan 8.250 nan 0.000 0.442 0 L N 0.315 121.592 121.223 0.090 0.000 2.083 0 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 0 L C 2.099 179.024 176.870 0.092 0.000 1.083 0 L CA 1.411 56.302 54.840 0.085 0.000 0.752 0 L CB -0.151 41.969 42.059 0.101 0.000 0.899 0 L HN 0.279 nan 8.230 nan 0.000 0.433 1 H N -1.096 117.968 119.070 -0.010 0.000 2.326 1 H HA -0.127 4.429 4.556 -0.000 0.000 0.301 1 H C 2.548 177.870 175.328 -0.010 0.000 1.081 1 H CA 1.632 57.674 56.048 -0.011 0.000 1.334 1 H CB -0.239 29.517 29.762 -0.009 0.000 1.385 1 H HN 0.417 nan 8.280 nan 0.000 0.504 2 S N 0.130 115.906 115.700 0.126 0.000 2.399 2 S HA -0.204 4.266 4.470 -0.000 0.000 0.231 2 S C 1.969 176.582 174.600 0.022 0.000 1.022 2 S CA 1.169 59.409 58.200 0.065 0.000 0.983 2 S CB -0.159 63.075 63.200 0.056 0.000 0.803 2 S HN 0.457 nan 8.310 nan 0.000 0.480 3 Q N 1.055 120.863 119.800 0.014 0.000 2.046 3 Q HA 0.066 4.406 4.340 -0.000 0.000 0.200 3 Q C 2.644 178.616 176.000 -0.046 0.000 0.975 3 Q CA 1.343 57.135 55.803 -0.018 0.000 0.836 3 Q CB -0.517 28.214 28.738 -0.011 0.000 0.896 3 Q HN 0.757 nan 8.270 nan 0.000 0.428 4 A N 1.415 124.204 122.820 -0.052 0.000 1.902 4 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 4 A C 1.757 179.299 177.584 -0.070 0.000 1.181 4 A CA 1.620 53.608 52.037 -0.082 0.000 0.623 4 A CB -0.552 18.365 19.000 -0.138 0.000 0.818 4 A HN 0.312 nan 8.150 nan 0.000 0.443 5 N N -0.229 118.448 118.700 -0.040 0.000 2.120 5 N HA -0.140 4.599 4.740 -0.000 0.000 0.188 5 N C 1.591 177.071 175.510 -0.050 0.000 1.024 5 N CA 1.507 54.560 53.050 0.005 0.000 0.852 5 N CB -0.573 37.940 38.487 0.044 0.000 1.003 5 N HN 0.403 nan 8.380 nan 0.000 0.424 6 L N 1.020 122.175 121.223 -0.113 0.000 2.046 6 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 6 L C 2.129 178.805 176.870 -0.325 0.000 1.077 6 L CA 1.428 56.120 54.840 -0.247 0.000 0.747 6 L CB -0.558 41.395 42.059 -0.176 0.000 0.896 6 L HN 0.127 nan 8.230 nan 0.000 0.432 7 M N -1.237 118.240 119.600 -0.206 0.000 2.175 7 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 7 M C 2.420 178.601 176.300 -0.199 0.000 1.063 7 M CA 1.600 56.785 55.300 -0.192 0.000 1.119 7 M CB -0.341 32.190 32.600 -0.115 0.000 1.377 7 M HN 0.232 nan 8.290 nan 0.000 0.415 8 R N 0.747 121.162 120.500 -0.142 0.000 2.073 8 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 8 R C 2.139 178.340 176.300 -0.166 0.000 1.134 8 R CA 1.443 57.494 56.100 -0.080 0.000 0.952 8 R CB -0.366 29.948 30.300 0.022 0.000 0.850 8 R HN 0.261 nan 8.270 nan 0.000 0.433 9 L N 1.504 122.506 121.223 -0.368 0.000 1.989 9 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 9 L C 1.842 178.176 176.870 -0.894 0.000 1.071 9 L CA 1.957 56.223 54.840 -0.957 0.000 0.749 9 L CB -0.436 40.799 42.059 -1.373 0.000 0.890 9 L HN 0.088 nan 8.230 nan 0.000 0.431 10 K N -0.827 119.037 120.400 -0.892 0.000 2.063 10 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 10 K C 2.353 178.556 176.600 -0.662 0.000 1.048 10 K CA 1.605 57.302 56.287 -0.983 0.000 0.928 10 K CB -0.421 31.666 32.500 -0.689 0.000 0.713 10 K HN 0.495 nan 8.250 nan 0.000 0.442 11 S N 1.371 116.854 115.700 -0.361 0.000 2.348 11 S HA -0.183 4.287 4.470 -0.000 0.000 0.221 11 S C 1.481 175.982 174.600 -0.165 0.000 1.033 11 S CA 1.719 59.813 58.200 -0.176 0.000 1.010 11 S CB -0.320 62.816 63.200 -0.107 0.000 0.891 11 S HN 0.175 nan 8.310 nan 0.000 0.442 12 D N 1.072 121.360 120.400 -0.187 0.000 2.190 12 D HA -0.056 4.584 4.640 -0.000 0.000 0.200 12 D C 1.841 178.055 176.300 -0.144 0.000 0.992 12 D CA 0.920 54.852 54.000 -0.113 0.000 0.854 12 D CB -0.246 40.533 40.800 -0.035 0.000 0.936 12 D HN 0.408 nan 8.370 nan 0.000 0.462 13 L N -1.203 119.824 121.223 -0.326 0.000 2.145 13 L HA 0.057 4.397 4.340 -0.000 0.000 0.201 13 L C 1.951 178.786 176.870 -0.059 0.000 1.075 13 L CA 0.531 55.202 54.840 -0.281 0.000 0.773 13 L CB -0.209 41.506 42.059 -0.574 0.000 0.936 13 L HN 0.004 nan 8.230 nan 0.000 0.451 14 F N -0.442 119.504 119.950 -0.008 0.000 2.743 14 F HA 0.041 4.568 4.527 -0.001 0.000 0.297 14 F C 0.876 176.691 175.800 0.025 0.000 1.131 14 F CA -0.600 57.414 58.000 0.023 0.000 1.426 14 F CB 0.094 39.099 39.000 0.009 0.000 1.116 14 F HN 0.206 nan 8.300 nan 0.000 0.583 15 N N 0.026 118.814 118.700 0.147 0.000 2.815 15 N HA 0.443 5.183 4.740 -0.000 0.000 0.315 15 N C -0.662 174.891 175.510 0.071 0.000 1.320 15 N CA -0.940 52.167 53.050 0.096 0.000 0.846 15 N CB 0.276 38.800 38.487 0.061 0.000 1.344 15 N HN -0.191 nan 8.380 nan 0.000 0.593 16 R N -0.499 120.036 120.500 0.059 0.000 1.504 16 R HA -0.156 4.184 4.340 -0.000 0.000 0.390 16 R C -0.638 175.707 176.300 0.074 0.000 1.308 16 R CA 0.399 56.534 56.100 0.057 0.000 1.250 16 R CB -1.869 28.458 30.300 0.046 0.000 3.548 16 R HN 0.734 nan 8.270 nan 0.000 0.480 17 S N 1.057 116.799 115.700 0.070 0.000 3.447 17 S HA -0.138 4.332 4.470 -0.000 0.000 0.371 17 S C -1.611 173.051 174.600 0.103 0.000 0.951 17 S CA 0.691 58.940 58.200 0.080 0.000 1.269 17 S CB -0.957 62.294 63.200 0.085 0.000 0.919 17 S HN 0.592 nan 8.310 nan 0.000 0.516 18 P HA 0.241 nan 4.420 nan 0.000 0.268 18 P C 0.280 177.651 177.300 0.118 0.000 1.204 18 P CA 0.135 63.304 63.100 0.114 0.000 0.768 18 P CB 0.205 31.959 31.700 0.089 0.000 0.842 19 M N 0.687 120.378 119.600 0.152 0.000 4.038 19 M HA -0.233 4.247 4.480 -0.000 0.000 0.157 19 M C -0.354 176.052 176.300 0.178 0.000 1.531 19 M CA 0.209 55.607 55.300 0.164 0.000 1.094 19 M CB -1.911 30.758 32.600 0.116 0.000 1.345 19 M HN 0.449 nan 8.290 nan 0.000 0.202 20 Y N 7.236 127.591 120.300 0.092 0.000 2.805 20 Y HA 0.129 4.679 4.550 -0.001 0.000 0.331 20 Y C -0.995 174.902 175.900 -0.005 0.000 1.241 20 Y CA -0.370 57.745 58.100 0.025 0.000 1.546 20 Y CB 0.787 39.258 38.460 0.019 0.000 1.248 20 Y HN 0.396 nan 8.280 nan 0.000 0.559 21 P HA 0.232 nan 4.420 nan 0.000 0.257 21 P C 0.100 177.048 177.300 -0.586 0.000 1.325 21 P CA 0.920 63.789 63.100 -0.385 0.000 0.850 21 P CB 0.036 31.586 31.700 -0.250 0.000 1.324 22 G N 1.545 109.513 108.800 -1.386 0.000 2.746 22 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.685 22 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.685 22 G C -3.144 171.153 174.900 -1.005 0.000 1.350 22 G CA -0.834 43.510 45.100 -1.260 0.000 0.837 22 G HN 0.101 nan 8.290 nan 0.000 0.564 23 P HA 0.497 nan 4.420 nan 0.000 0.274 23 P C 0.315 177.473 177.300 -0.238 0.000 1.237 23 P CA 0.579 63.431 63.100 -0.413 0.000 0.793 23 P CB 1.320 32.759 31.700 -0.436 0.000 0.977 24 T N -3.032 111.454 114.554 -0.113 0.000 2.838 24 T HA 0.378 4.728 4.350 -0.000 0.000 0.292 24 T C 1.042 175.744 174.700 0.002 0.000 1.113 24 T CA -0.824 61.264 62.100 -0.019 0.000 1.008 24 T CB 1.335 70.185 68.868 -0.030 0.000 1.259 24 T HN 0.134 nan 8.240 nan 0.000 0.520 25 K N 0.076 120.488 120.400 0.020 0.000 2.113 25 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 25 K C 1.261 177.833 176.600 -0.047 0.000 1.047 25 K CA 1.891 58.170 56.287 -0.015 0.000 0.928 25 K CB -0.109 32.357 32.500 -0.057 0.000 0.716 25 K HN 0.517 nan 8.250 nan 0.000 0.446 26 D N -0.058 120.319 120.400 -0.037 0.000 2.348 26 D HA -0.055 4.585 4.640 -0.000 0.000 0.211 26 D C -0.120 176.165 176.300 -0.025 0.000 0.998 26 D CA 0.846 54.824 54.000 -0.037 0.000 0.873 26 D CB 0.319 41.100 40.800 -0.031 0.000 0.925 26 D HN 0.109 nan 8.370 nan 0.000 0.524 27 D N 0.320 120.707 120.400 -0.023 0.000 2.735 27 D HA 0.149 4.788 4.640 -0.000 0.000 0.291 27 D C -2.663 173.625 176.300 -0.019 0.000 1.205 27 D CA -1.741 52.252 54.000 -0.012 0.000 0.777 27 D CB 1.188 41.986 40.800 -0.003 0.000 1.234 27 D HN -0.117 nan 8.370 nan 0.000 0.520 28 P HA 0.349 nan 4.420 nan 0.000 0.274 28 P C -0.816 176.476 177.300 -0.012 0.000 1.256 28 P CA -0.755 62.338 63.100 -0.011 0.000 0.795 28 P CB 1.343 33.058 31.700 0.025 0.000 1.038 29 L N 0.180 121.390 121.223 -0.021 0.000 2.409 29 L HA 0.540 4.880 4.340 -0.000 0.000 0.262 29 L C -0.846 176.048 176.870 0.040 0.000 0.992 29 L CA -0.098 54.742 54.840 0.001 0.000 0.817 29 L CB 2.179 44.203 42.059 -0.058 0.000 1.350 29 L HN 0.254 nan 8.230 nan 0.000 0.411 30 T N 3.320 117.921 114.554 0.080 0.000 2.770 30 T HA 0.618 4.967 4.350 -0.000 0.000 0.283 30 T C -0.726 174.066 174.700 0.153 0.000 0.988 30 T CA -0.375 61.782 62.100 0.095 0.000 0.957 30 T CB 1.257 70.171 68.868 0.077 0.000 0.930 30 T HN 0.339 nan 8.240 nan 0.000 0.443 31 V N 3.811 123.810 119.914 0.142 0.000 2.435 31 V HA 0.428 4.548 4.120 -0.000 0.000 0.290 31 V C 0.442 176.615 176.094 0.133 0.000 1.030 31 V CA -0.719 61.692 62.300 0.185 0.000 0.881 31 V CB 1.694 33.599 31.823 0.135 0.000 0.983 31 V HN 0.921 nan 8.190 nan 0.000 0.445 32 T N 6.829 121.465 114.554 0.137 0.000 2.749 32 T HA 0.622 4.972 4.350 -0.000 0.000 0.287 32 T C -0.288 174.427 174.700 0.024 0.000 0.970 32 T CA -0.178 61.963 62.100 0.069 0.000 0.980 32 T CB 0.528 69.426 68.868 0.051 0.000 0.924 32 T HN 0.338 nan 8.240 nan 0.000 0.456 33 L N 2.515 123.721 121.223 -0.027 0.000 2.331 33 L HA 0.860 5.199 4.340 -0.000 0.000 0.275 33 L C 0.614 177.371 176.870 -0.188 0.000 1.022 33 L CA -0.765 53.981 54.840 -0.156 0.000 0.812 33 L CB 1.878 43.830 42.059 -0.177 0.000 1.257 33 L HN 0.768 nan 8.230 nan 0.000 0.435 34 G N 1.325 109.909 108.800 -0.359 0.000 2.719 34 G HA2 0.661 4.621 3.960 -0.000 0.000 0.298 34 G HA3 0.661 4.621 3.960 -0.000 0.000 0.298 34 G C -1.782 172.823 174.900 -0.492 0.000 1.411 34 G CA -0.328 44.618 45.100 -0.256 0.000 0.991 34 G HN 0.219 nan 8.290 nan 0.000 0.509 35 F N 0.448 120.321 119.950 -0.129 0.000 2.480 35 F HA 0.592 5.119 4.527 -0.000 0.000 0.329 35 F C 0.532 176.296 175.800 -0.061 0.000 1.091 35 F CA -0.584 57.329 58.000 -0.145 0.000 0.972 35 F CB 3.034 41.857 39.000 -0.296 0.000 1.150 35 F HN 0.235 nan 8.300 nan 0.000 0.467 36 T N 4.582 119.223 114.554 0.145 0.000 2.842 36 T HA 0.320 4.670 4.350 -0.000 0.000 0.308 36 T C -0.797 173.905 174.700 0.004 0.000 1.041 36 T CA -0.405 61.725 62.100 0.050 0.000 0.964 36 T CB 0.563 69.440 68.868 0.015 0.000 0.972 36 T HN 0.324 nan 8.240 nan 0.000 0.460 37 L N 4.016 125.280 121.223 0.069 0.000 2.315 37 L HA 0.309 4.649 4.340 -0.000 0.000 0.283 37 L C 1.241 178.196 176.870 0.142 0.000 1.089 37 L CA 0.542 55.461 54.840 0.132 0.000 0.833 37 L CB 0.628 42.774 42.059 0.144 0.000 1.170 37 L HN 0.629 nan 8.230 nan 0.000 0.442 38 Q N 1.859 121.658 119.800 -0.002 0.000 2.226 38 Q HA 0.124 4.464 4.340 -0.000 0.000 0.199 38 Q C -0.444 175.371 176.000 -0.308 0.000 0.945 38 Q CA 0.623 56.334 55.803 -0.152 0.000 0.861 38 Q CB 0.684 29.262 28.738 -0.265 0.000 0.953 38 Q HN 0.724 nan 8.270 nan 0.000 0.490 39 D N -1.056 119.259 120.400 -0.142 0.000 2.812 39 D HA 0.229 4.869 4.640 -0.000 0.000 0.210 39 D C -1.558 174.805 176.300 0.104 0.000 1.260 39 D CA -0.310 53.563 54.000 -0.212 0.000 0.817 39 D CB 1.248 41.960 40.800 -0.148 0.000 1.694 39 D HN -0.036 nan 8.370 nan 0.000 0.530 40 I N 3.932 124.646 120.570 0.241 0.000 2.322 40 I HA 0.134 4.304 4.170 -0.000 0.000 0.292 40 I C 1.519 177.741 176.117 0.175 0.000 1.060 40 I CA -0.456 60.910 61.300 0.109 0.000 1.309 40 I CB 1.398 39.338 38.000 -0.099 0.000 1.415 40 I HN 0.272 nan 8.210 nan 0.000 0.492 41 V N 5.487 125.465 119.914 0.107 0.000 2.346 41 V HA -0.021 4.098 4.120 -0.000 0.000 0.244 41 V C 0.837 177.046 176.094 0.193 0.000 1.037 41 V CA 1.335 63.715 62.300 0.132 0.000 1.029 41 V CB -0.277 31.586 31.823 0.067 0.000 0.663 41 V HN 0.696 nan 8.190 nan 0.000 0.454 42 K N -0.577 119.891 120.400 0.113 0.000 2.523 42 K HA 0.650 4.970 4.320 -0.000 0.000 0.257 42 K C -1.746 174.846 176.600 -0.014 0.000 0.932 42 K CA -0.344 56.016 56.287 0.122 0.000 0.812 42 K CB 2.246 34.791 32.500 0.075 0.000 1.326 42 K HN 0.146 nan 8.250 nan 0.000 0.433 43 A N 2.979 125.815 122.820 0.027 0.000 2.332 43 A HA 0.321 4.641 4.320 -0.000 0.000 0.300 43 A C -1.540 176.061 177.584 0.028 0.000 1.153 43 A CA -0.605 51.401 52.037 -0.050 0.000 0.764 43 A CB 1.126 20.059 19.000 -0.112 0.000 1.174 43 A HN 0.655 nan 8.150 nan 0.000 0.467 44 D N 2.546 122.938 120.400 -0.014 0.000 2.427 44 D HA 0.286 4.926 4.640 -0.000 0.000 0.226 44 D C 1.121 177.416 176.300 -0.008 0.000 1.076 44 D CA 0.245 54.246 54.000 0.002 0.000 0.849 44 D CB 1.350 42.144 40.800 -0.010 0.000 1.052 44 D HN 0.392 nan 8.370 nan 0.000 0.515 45 S N 1.392 117.099 115.700 0.011 0.000 2.603 45 S HA -0.084 4.386 4.470 -0.000 0.000 0.220 45 S C 1.561 176.159 174.600 -0.002 0.000 0.967 45 S CA 0.489 58.690 58.200 0.003 0.000 0.920 45 S CB -0.123 63.086 63.200 0.014 0.000 0.773 45 S HN 0.334 nan 8.310 nan 0.000 0.529 46 S N 1.312 117.011 115.700 -0.001 0.000 2.503 46 S HA 0.017 4.487 4.470 -0.000 0.000 0.217 46 S C 1.573 176.167 174.600 -0.009 0.000 0.999 46 S CA 0.646 58.844 58.200 -0.003 0.000 0.914 46 S CB -0.515 62.686 63.200 0.002 0.000 0.782 46 S HN 0.707 nan 8.310 nan 0.000 0.520 47 T N -2.251 112.294 114.554 -0.016 0.000 3.043 47 T HA 0.285 4.635 4.350 -0.000 0.000 0.272 47 T C 0.050 174.728 174.700 -0.036 0.000 0.990 47 T CA -0.224 61.862 62.100 -0.022 0.000 0.897 47 T CB -0.437 68.419 68.868 -0.021 0.000 1.111 47 T HN 0.189 nan 8.240 nan 0.000 0.529 48 N N 2.302 120.976 118.700 -0.043 0.000 2.714 48 N HA -0.129 4.611 4.740 -0.000 0.000 0.253 48 N C -1.017 174.424 175.510 -0.115 0.000 1.024 48 N CA 0.883 53.892 53.050 -0.068 0.000 0.726 48 N CB -1.289 37.167 38.487 -0.052 0.000 0.908 48 N HN 0.771 nan 8.380 nan 0.000 0.542 49 E N -0.675 119.446 120.200 -0.131 0.000 2.210 49 E HA 0.615 4.964 4.350 -0.000 0.000 0.266 49 E C -0.518 175.932 176.600 -0.250 0.000 0.883 49 E CA -0.855 55.427 56.400 -0.196 0.000 0.761 49 E CB 2.340 31.975 29.700 -0.108 0.000 1.156 49 E HN -0.050 nan 8.360 nan 0.000 0.412 50 V N 2.403 122.040 119.914 -0.463 0.000 2.715 50 V HA 0.280 4.400 4.120 -0.000 0.000 0.310 50 V C -0.940 175.023 176.094 -0.218 0.000 1.054 50 V CA -0.820 61.240 62.300 -0.400 0.000 0.928 50 V CB 2.100 33.591 31.823 -0.554 0.000 1.007 50 V HN 0.642 nan 8.190 nan 0.000 0.437 51 D N 3.998 124.358 120.400 -0.066 0.000 2.303 51 D HA 0.612 5.252 4.640 -0.000 0.000 0.236 51 D C -0.579 175.784 176.300 0.106 0.000 1.068 51 D CA -0.024 54.012 54.000 0.061 0.000 0.830 51 D CB 1.472 42.294 40.800 0.036 0.000 1.109 51 D HN 0.267 nan 8.370 nan 0.000 0.496 52 L N 1.303 122.657 121.223 0.219 0.000 2.330 52 L HA 0.682 5.022 4.340 -0.000 0.000 0.271 52 L C -0.505 176.454 176.870 0.149 0.000 1.013 52 L CA -1.251 53.724 54.840 0.225 0.000 0.816 52 L CB 1.971 44.241 42.059 0.352 0.000 1.287 52 L HN -0.007 nan 8.230 nan 0.000 0.435 53 V N 2.141 122.112 119.914 0.095 0.000 2.487 53 V HA 0.536 4.656 4.120 -0.000 0.000 0.298 53 V C -1.121 174.967 176.094 -0.011 0.000 1.028 53 V CA -0.545 61.716 62.300 -0.064 0.000 0.860 53 V CB 1.427 33.208 31.823 -0.071 0.000 0.991 53 V HN 0.690 nan 8.190 nan 0.000 0.427 54 Y N 2.497 122.798 120.300 0.002 0.000 2.638 54 Y HA 0.733 5.283 4.550 -0.000 0.000 0.335 54 Y C -1.550 174.393 175.900 0.072 0.000 1.155 54 Y CA -2.034 56.038 58.100 -0.047 0.000 1.046 54 Y CB 1.260 39.759 38.460 0.066 0.000 1.303 54 Y HN 0.496 nan 8.280 nan 0.000 0.460 55 Y N 0.815 121.249 120.300 0.223 0.000 2.328 55 Y HA 0.369 4.919 4.550 -0.000 0.000 0.337 55 Y C 0.063 176.016 175.900 0.089 0.000 1.008 55 Y CA -0.993 57.150 58.100 0.073 0.000 1.129 55 Y CB 1.715 40.170 38.460 -0.009 0.000 1.185 55 Y HN 0.625 nan 8.280 nan 0.000 0.476 56 E N 4.402 124.676 120.200 0.124 0.000 2.035 56 E HA 0.066 4.416 4.350 -0.000 0.000 0.271 56 E C -0.920 175.499 176.600 -0.301 0.000 0.953 56 E CA -0.579 55.648 56.400 -0.289 0.000 0.777 56 E CB 0.850 30.400 29.700 -0.249 0.000 1.104 56 E HN 0.654 nan 8.360 nan 0.000 0.408 57 Q N 3.810 123.431 119.800 -0.299 0.000 2.293 57 Q HA 0.072 4.412 4.340 -0.000 0.000 0.263 57 Q C -0.903 175.005 176.000 -0.153 0.000 1.002 57 Q CA 0.161 55.850 55.803 -0.189 0.000 0.910 57 Q CB 0.714 29.377 28.738 -0.126 0.000 1.185 57 Q HN 0.514 nan 8.270 nan 0.000 0.401 58 Q N 3.534 123.324 119.800 -0.016 0.000 2.353 58 Q HA 0.543 4.883 4.340 -0.000 0.000 0.268 58 Q C -1.044 175.119 176.000 0.272 0.000 1.045 58 Q CA -0.730 55.174 55.803 0.169 0.000 0.811 58 Q CB 2.547 31.491 28.738 0.343 0.000 1.305 58 Q HN 0.433 nan 8.270 nan 0.000 0.447 59 R N 2.202 122.884 120.500 0.304 0.000 2.621 59 R HA 0.556 4.896 4.340 -0.000 0.000 0.284 59 R C -1.900 174.632 176.300 0.387 0.000 0.998 59 R CA -0.395 55.806 56.100 0.168 0.000 0.895 59 R CB 1.611 31.931 30.300 0.032 0.000 1.195 59 R HN 0.819 nan 8.270 nan 0.000 0.450 60 W N 1.952 123.274 121.300 0.037 0.000 2.988 60 W HA 0.558 5.218 4.660 -0.001 0.000 0.355 60 W C -1.825 174.690 176.519 -0.007 0.000 1.233 60 W CA -0.981 56.387 57.345 0.037 0.000 1.176 60 W CB 0.959 30.486 29.460 0.112 0.000 1.477 60 W HN 0.357 nan 8.180 nan 0.000 0.582 61 K N 1.837 122.322 120.400 0.140 0.000 2.507 61 K HA 0.601 4.920 4.320 -0.000 0.000 0.251 61 K C -1.921 174.682 176.600 0.005 0.000 0.943 61 K CA -0.577 55.689 56.287 -0.036 0.000 0.794 61 K CB 1.446 33.913 32.500 -0.056 0.000 1.188 61 K HN 0.714 nan 8.250 nan 0.000 0.428 62 L N 4.246 125.427 121.223 -0.070 0.000 2.333 62 L HA 0.328 4.668 4.340 -0.000 0.000 0.280 62 L C 0.724 177.536 176.870 -0.095 0.000 1.004 62 L CA -0.989 53.773 54.840 -0.130 0.000 0.820 62 L CB 1.630 43.540 42.059 -0.248 0.000 1.247 62 L HN 0.713 nan 8.230 nan 0.000 0.416 63 N N 0.762 119.419 118.700 -0.071 0.000 2.149 63 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 63 N C 1.848 177.356 175.510 -0.003 0.000 1.019 63 N CA 1.670 54.701 53.050 -0.032 0.000 0.857 63 N CB -0.000 38.481 38.487 -0.010 0.000 0.997 63 N HN 0.718 nan 8.380 nan 0.000 0.426 64 S N -0.371 115.324 115.700 -0.008 0.000 2.547 64 S HA 0.009 4.478 4.470 -0.000 0.000 0.235 64 S C 1.417 176.063 174.600 0.077 0.000 0.980 64 S CA 0.468 58.695 58.200 0.044 0.000 0.941 64 S CB -0.320 62.919 63.200 0.065 0.000 0.763 64 S HN 0.274 nan 8.310 nan 0.000 0.532 65 L N 0.291 121.550 121.223 0.060 0.000 2.700 65 L HA 0.404 4.744 4.340 -0.000 0.000 0.234 65 L C 0.564 177.559 176.870 0.209 0.000 1.156 65 L CA -0.178 54.748 54.840 0.145 0.000 0.946 65 L CB -0.182 41.941 42.059 0.107 0.000 1.216 65 L HN 0.290 nan 8.230 nan 0.000 0.493 66 M N 0.298 119.970 119.600 0.121 0.000 2.250 66 M HA 0.246 4.726 4.480 -0.000 0.000 0.344 66 M C -0.722 175.742 176.300 0.273 0.000 1.150 66 M CA 0.055 55.394 55.300 0.066 0.000 1.147 66 M CB 0.911 33.508 32.600 -0.006 0.000 1.498 66 M HN 0.132 nan 8.290 nan 0.000 0.461 67 W N 1.114 122.455 121.300 0.068 0.000 3.074 67 W HA 0.509 5.169 4.660 0.001 0.000 0.332 67 W C -1.844 174.779 176.519 0.173 0.000 1.253 67 W CA -1.002 56.412 57.345 0.114 0.000 1.180 67 W CB 0.507 29.985 29.460 0.030 0.000 1.445 67 W HN 0.393 nan 8.180 nan 0.000 0.573 68 D N 2.543 123.187 120.400 0.406 0.000 2.347 68 D HA 0.328 4.968 4.640 -0.000 0.000 0.235 68 D C -1.431 175.119 176.300 0.416 0.000 1.149 68 D CA -2.497 51.649 54.000 0.243 0.000 0.850 68 D CB 1.854 42.759 40.800 0.174 0.000 1.061 68 D HN 0.055 nan 8.370 nan 0.000 0.487 69 P HA -0.153 nan 4.420 nan 0.000 0.218 69 P C 0.859 178.291 177.300 0.221 0.000 1.146 69 P CA 0.941 64.213 63.100 0.286 0.000 0.820 69 P CB 0.316 31.981 31.700 -0.059 0.000 0.778 70 N N -0.701 118.071 118.700 0.121 0.000 2.289 70 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 70 N C 1.393 176.919 175.510 0.028 0.000 1.016 70 N CA 0.964 54.050 53.050 0.061 0.000 0.872 70 N CB -0.383 38.120 38.487 0.026 0.000 0.973 70 N HN 0.317 nan 8.380 nan 0.000 0.433 71 E N -1.353 118.863 120.200 0.026 0.000 2.435 71 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 71 E C -0.202 176.089 176.600 -0.515 0.000 1.029 71 E CA 0.526 56.779 56.400 -0.245 0.000 0.865 71 E CB 0.185 29.690 29.700 -0.325 0.000 0.833 71 E HN 0.526 nan 8.360 nan 0.000 0.510 72 Y N 0.278 120.609 120.300 0.052 0.000 2.516 72 Y HA 0.331 4.881 4.550 -0.001 0.000 0.341 72 Y C 0.950 176.860 175.900 0.018 0.000 0.912 72 Y CA -0.458 57.637 58.100 -0.010 0.000 1.167 72 Y CB 1.089 39.484 38.460 -0.110 0.000 1.195 72 Y HN 0.014 nan 8.280 nan 0.000 0.610 73 G N 1.630 110.486 108.800 0.093 0.000 2.390 73 G HA2 -0.439 3.520 3.960 -0.000 0.000 0.299 73 G HA3 -0.439 3.520 3.960 -0.000 0.000 0.299 73 G C 0.501 175.460 174.900 0.098 0.000 1.002 73 G CA 1.120 46.268 45.100 0.081 0.000 0.979 73 G HN 0.851 nan 8.290 nan 0.000 0.513 74 N N -2.496 116.275 118.700 0.118 0.000 2.818 74 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 74 N C 0.383 175.976 175.510 0.140 0.000 1.108 74 N CA 0.824 53.935 53.050 0.102 0.000 0.745 74 N CB -0.930 37.590 38.487 0.055 0.000 1.104 74 N HN 0.717 nan 8.380 nan 0.000 0.557 75 I N 0.596 121.301 120.570 0.225 0.000 2.471 75 I HA 0.060 4.229 4.170 -0.000 0.000 0.286 75 I C 1.829 178.216 176.117 0.450 0.000 1.079 75 I CA 0.458 61.925 61.300 0.279 0.000 1.398 75 I CB 1.048 39.171 38.000 0.206 0.000 1.403 75 I HN 0.254 nan 8.210 nan 0.000 0.530 76 T N 0.057 114.809 114.554 0.330 0.000 2.990 76 T HA 0.213 4.563 4.350 -0.000 0.000 0.250 76 T C -0.070 174.869 174.700 0.398 0.000 1.041 76 T CA -0.032 62.224 62.100 0.261 0.000 1.010 76 T CB -0.048 68.874 68.868 0.090 0.000 1.003 76 T HN 0.702 nan 8.240 nan 0.000 0.499 77 D N 0.544 121.211 120.400 0.446 0.000 2.671 77 D HA 0.546 5.186 4.640 -0.000 0.000 0.273 77 D C -0.982 175.543 176.300 0.375 0.000 1.264 77 D CA -1.124 53.098 54.000 0.371 0.000 0.788 77 D CB 0.655 41.529 40.800 0.124 0.000 1.324 77 D HN 0.306 nan 8.370 nan 0.000 0.424 78 F N -2.750 117.300 119.950 0.167 0.000 2.713 78 F HA 0.812 5.339 4.527 0.000 0.000 0.311 78 F C -1.287 174.550 175.800 0.062 0.000 1.141 78 F CA -1.193 56.848 58.000 0.067 0.000 0.939 78 F CB 1.267 40.255 39.000 -0.020 0.000 1.325 78 F HN 0.199 nan 8.300 nan 0.000 0.453 79 R N 1.123 121.802 120.500 0.299 0.000 2.368 79 R HA 0.749 5.089 4.340 -0.000 0.000 0.302 79 R C -0.738 175.754 176.300 0.321 0.000 1.002 79 R CA -0.689 55.520 56.100 0.183 0.000 0.929 79 R CB 1.357 31.733 30.300 0.127 0.000 1.073 79 R HN 0.922 nan 8.270 nan 0.000 0.464 80 T N 0.150 114.835 114.554 0.218 0.000 2.894 80 T HA 0.281 4.631 4.350 -0.000 0.000 0.309 80 T C -0.874 173.876 174.700 0.084 0.000 1.208 80 T CA -0.499 61.746 62.100 0.241 0.000 1.016 80 T CB 1.134 70.290 68.868 0.480 0.000 1.192 80 T HN 0.486 nan 8.240 nan 0.000 0.491 81 S N 2.206 117.929 115.700 0.038 0.000 2.546 81 S HA 0.340 4.809 4.470 -0.000 0.000 0.290 81 S C 1.717 176.260 174.600 -0.096 0.000 1.290 81 S CA 0.217 58.403 58.200 -0.023 0.000 1.069 81 S CB 0.174 63.354 63.200 -0.033 0.000 0.846 81 S HN 0.913 nan 8.310 nan 0.000 0.495 82 A N 5.122 127.853 122.820 -0.147 0.000 2.024 82 A HA 0.023 4.343 4.320 -0.000 0.000 0.220 82 A C 2.334 179.785 177.584 -0.222 0.000 1.164 82 A CA 1.845 53.700 52.037 -0.304 0.000 0.643 82 A CB -1.211 17.446 19.000 -0.571 0.000 0.806 82 A HN 1.297 nan 8.150 nan 0.000 0.451 83 A N -0.303 122.427 122.820 -0.150 0.000 2.121 83 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 83 A C 1.463 178.957 177.584 -0.150 0.000 1.154 83 A CA 1.588 53.551 52.037 -0.124 0.000 0.679 83 A CB -0.386 18.564 19.000 -0.083 0.000 0.795 83 A HN 0.429 nan 8.150 nan 0.000 0.458 84 D N -0.413 119.857 120.400 -0.217 0.000 2.363 84 D HA 0.129 4.769 4.640 -0.000 0.000 0.220 84 D C 0.663 176.716 176.300 -0.412 0.000 0.994 84 D CA 0.788 54.550 54.000 -0.398 0.000 0.890 84 D CB -0.033 40.395 40.800 -0.621 0.000 0.906 84 D HN 0.734 nan 8.370 nan 0.000 0.530 85 I N -5.041 115.425 120.570 -0.173 0.000 2.994 85 I HA 0.439 4.609 4.170 -0.000 0.000 0.306 85 I C -0.795 175.413 176.117 0.153 0.000 1.195 85 I CA -1.584 59.734 61.300 0.029 0.000 1.001 85 I CB 1.701 39.769 38.000 0.113 0.000 1.244 85 I HN -0.244 nan 8.210 nan 0.000 0.437 86 W N 4.419 125.802 121.300 0.138 0.000 2.193 86 W HA 0.483 5.142 4.660 -0.001 0.000 0.338 86 W C -0.135 176.454 176.519 0.116 0.000 1.310 86 W CA 0.991 58.427 57.345 0.152 0.000 1.243 86 W CB 0.822 30.474 29.460 0.320 0.000 1.165 86 W HN 0.802 nan 8.180 nan 0.000 0.566 87 T N 4.669 118.667 114.554 -0.927 0.000 2.906 87 T HA 0.608 4.957 4.350 -0.000 0.000 0.295 87 T C -2.629 170.931 174.700 -1.899 0.000 1.075 87 T CA -2.167 59.250 62.100 -1.140 0.000 1.005 87 T CB 1.795 70.341 68.868 -0.537 0.000 1.136 87 T HN 0.330 nan 8.240 nan 0.000 0.498 88 P HA 0.264 nan 4.420 nan 0.000 0.277 88 P C -0.479 176.602 177.300 -0.364 0.000 1.240 88 P CA -0.262 62.287 63.100 -0.918 0.000 0.798 88 P CB 0.579 31.966 31.700 -0.520 0.000 0.979 89 D N 1.810 122.165 120.400 -0.074 0.000 3.134 89 D HA 0.075 4.715 4.640 -0.000 0.000 0.248 89 D C 0.119 176.519 176.300 0.167 0.000 1.273 89 D CA -0.295 53.744 54.000 0.066 0.000 0.904 89 D CB -0.492 40.415 40.800 0.180 0.000 1.089 89 D HN 0.084 nan 8.370 nan 0.000 0.478 90 I N 1.381 122.025 120.570 0.124 0.000 2.517 90 I HA 0.110 4.280 4.170 -0.000 0.000 0.285 90 I C 0.506 176.774 176.117 0.252 0.000 1.106 90 I CA 0.257 61.675 61.300 0.198 0.000 1.402 90 I CB 0.377 38.463 38.000 0.143 0.000 1.399 90 I HN 0.003 nan 8.210 nan 0.000 0.535 91 T N 4.996 119.737 114.554 0.311 0.000 2.893 91 T HA 0.601 4.951 4.350 -0.000 0.000 0.293 91 T C 0.042 174.825 174.700 0.139 0.000 1.027 91 T CA -0.624 61.642 62.100 0.276 0.000 0.988 91 T CB 2.029 71.093 68.868 0.326 0.000 1.043 91 T HN 0.673 nan 8.240 nan 0.000 0.461 92 A N 1.537 124.345 122.820 -0.020 0.000 2.450 92 A HA 0.392 4.712 4.320 -0.000 0.000 0.255 92 A C 0.225 177.784 177.584 -0.042 0.000 1.096 92 A CA -0.078 51.668 52.037 -0.485 0.000 0.778 92 A CB -0.165 18.569 19.000 -0.444 0.000 1.031 92 A HN 0.887 nan 8.150 nan 0.000 0.494 93 Y N 1.520 121.717 120.300 -0.171 0.000 2.544 93 Y HA 0.035 4.585 4.550 -0.000 0.000 0.286 93 Y C 1.774 177.693 175.900 0.030 0.000 1.141 93 Y CA 0.725 58.850 58.100 0.043 0.000 1.299 93 Y CB -0.088 38.395 38.460 0.039 0.000 1.030 93 Y HN 0.728 nan 8.280 nan 0.000 0.543 94 S N -1.475 114.290 115.700 0.109 0.000 2.835 94 S HA 0.238 4.708 4.470 -0.000 0.000 0.248 94 S C 0.166 174.837 174.600 0.119 0.000 1.070 94 S CA -0.517 57.751 58.200 0.114 0.000 1.090 94 S CB -0.522 62.751 63.200 0.122 0.000 0.978 94 S HN 0.143 nan 8.310 nan 0.000 0.510 95 S N 1.321 117.069 115.700 0.079 0.000 2.593 95 S HA 0.423 4.893 4.470 -0.000 0.000 0.269 95 S C 0.967 175.610 174.600 0.072 0.000 1.334 95 S CA 0.333 58.590 58.200 0.096 0.000 1.015 95 S CB 0.948 64.180 63.200 0.054 0.000 0.912 95 S HN 0.670 nan 8.310 nan 0.000 0.541 96 T N -1.480 113.114 114.554 0.068 0.000 3.004 96 T HA 0.391 4.741 4.350 -0.000 0.000 0.266 96 T C 0.390 175.103 174.700 0.021 0.000 0.986 96 T CA -0.553 61.568 62.100 0.034 0.000 0.902 96 T CB -0.116 68.764 68.868 0.020 0.000 1.118 96 T HN 0.665 nan 8.240 nan 0.000 0.522 97 R N 1.097 121.614 120.500 0.028 0.000 2.707 97 R HA 0.527 4.867 4.340 -0.000 0.000 0.272 97 R C -3.198 173.111 176.300 0.015 0.000 1.011 97 R CA -1.979 54.130 56.100 0.016 0.000 0.893 97 R CB 1.142 31.454 30.300 0.020 0.000 1.233 97 R HN 0.056 nan 8.270 nan 0.000 0.464 98 P HA 0.017 nan 4.420 nan 0.000 0.266 98 P C -0.301 177.009 177.300 0.017 0.000 1.195 98 P CA -0.310 62.788 63.100 -0.004 0.000 0.768 98 P CB 0.453 32.145 31.700 -0.014 0.000 0.838 99 V N 3.606 123.537 119.914 0.029 0.000 2.673 99 V HA -0.050 4.069 4.120 -0.000 0.000 0.303 99 V C 0.736 176.841 176.094 0.018 0.000 1.046 99 V CA 0.512 62.839 62.300 0.046 0.000 1.126 99 V CB -0.113 31.757 31.823 0.077 0.000 0.934 99 V HN 0.505 nan 8.190 nan 0.000 0.487 100 Q N 2.876 122.678 119.800 0.003 0.000 2.271 100 Q HA 0.498 4.838 4.340 -0.000 0.000 0.258 100 Q C -1.003 174.979 176.000 -0.030 0.000 0.936 100 Q CA -0.617 55.179 55.803 -0.011 0.000 0.909 100 Q CB 2.203 30.933 28.738 -0.013 0.000 1.253 100 Q HN 0.604 nan 8.270 nan 0.000 0.440 101 V N 4.877 124.779 119.914 -0.021 0.000 2.383 101 V HA 0.129 4.249 4.120 -0.000 0.000 0.275 101 V C 0.737 176.811 176.094 -0.033 0.000 1.036 101 V CA -0.056 62.228 62.300 -0.027 0.000 0.889 101 V CB 0.951 32.774 31.823 -0.000 0.000 0.985 101 V HN 0.787 nan 8.190 nan 0.000 0.459 102 L N 3.616 124.809 121.223 -0.050 0.000 2.616 102 L HA 0.242 4.582 4.340 -0.000 0.000 0.229 102 L C 0.862 177.705 176.870 -0.045 0.000 1.110 102 L CA 0.270 55.083 54.840 -0.044 0.000 0.884 102 L CB 0.286 42.320 42.059 -0.043 0.000 1.115 102 L HN 0.777 nan 8.230 nan 0.000 0.481 103 S N -1.585 114.082 115.700 -0.053 0.000 2.599 103 S HA 0.677 5.147 4.470 -0.000 0.000 0.287 103 S C -2.807 171.780 174.600 -0.022 0.000 1.105 103 S CA -1.448 56.715 58.200 -0.062 0.000 0.899 103 S CB 1.674 64.799 63.200 -0.124 0.000 1.100 103 S HN -0.235 nan 8.310 nan 0.000 0.482 104 P HA 0.168 nan 4.420 nan 0.000 0.265 104 P C -0.734 176.624 177.300 0.097 0.000 1.187 104 P CA -0.046 63.072 63.100 0.031 0.000 0.766 104 P CB 0.220 31.933 31.700 0.021 0.000 0.820 105 Q N 2.593 122.469 119.800 0.128 0.000 3.006 105 Q HA 0.329 4.669 4.340 -0.000 0.000 0.260 105 Q C -0.192 175.910 176.000 0.170 0.000 1.356 105 Q CA 0.282 56.228 55.803 0.238 0.000 1.070 105 Q CB -0.382 28.439 28.738 0.139 0.000 1.507 105 Q HN 0.468 nan 8.270 nan 0.000 0.568 106 I N 0.162 120.879 120.570 0.245 0.000 2.647 106 I HA 0.712 4.882 4.170 -0.000 0.000 0.295 106 I C -0.465 175.770 176.117 0.198 0.000 1.078 106 I CA -1.102 60.278 61.300 0.133 0.000 1.048 106 I CB 2.197 40.249 38.000 0.088 0.000 1.239 106 I HN 0.207 nan 8.210 nan 0.000 0.421 107 A N 4.840 127.705 122.820 0.074 0.000 2.423 107 A HA 0.881 5.201 4.320 -0.000 0.000 0.304 107 A C -1.187 176.378 177.584 -0.032 0.000 1.104 107 A CA -0.601 51.472 52.037 0.059 0.000 0.757 107 A CB 1.897 20.851 19.000 -0.076 0.000 1.313 107 A HN 0.389 nan 8.150 nan 0.000 0.423 108 V N 1.571 121.432 119.914 -0.088 0.000 2.357 108 V HA 0.438 4.558 4.120 -0.000 0.000 0.284 108 V C -0.382 175.543 176.094 -0.281 0.000 1.018 108 V CA -0.430 61.776 62.300 -0.157 0.000 0.841 108 V CB 1.150 32.913 31.823 -0.099 0.000 0.991 108 V HN 0.628 nan 8.190 nan 0.000 0.437 109 V N 4.042 123.679 119.914 -0.460 0.000 2.472 109 V HA 0.578 4.698 4.120 -0.000 0.000 0.290 109 V C 0.341 176.254 176.094 -0.302 0.000 1.037 109 V CA -0.273 61.741 62.300 -0.478 0.000 0.908 109 V CB 1.928 33.325 31.823 -0.709 0.000 0.985 109 V HN 0.896 nan 8.190 nan 0.000 0.454 110 T N 1.901 116.321 114.554 -0.224 0.000 2.885 110 T HA 0.320 4.670 4.350 -0.000 0.000 0.285 110 T C 1.037 175.360 174.700 -0.629 0.000 1.019 110 T CA -0.111 61.844 62.100 -0.242 0.000 1.010 110 T CB 1.270 69.980 68.868 -0.264 0.000 1.022 110 T HN 1.014 nan 8.240 nan 0.000 0.466 111 H N 1.172 119.594 119.070 -1.080 0.000 2.466 111 H HA -0.142 4.413 4.556 -0.000 0.000 0.297 111 H C 1.460 176.217 175.328 -0.953 0.000 1.113 111 H CA 2.118 57.003 56.048 -1.939 0.000 1.273 111 H CB -0.089 28.772 29.762 -1.501 0.000 1.371 111 H HN 0.565 nan 8.280 nan 0.000 0.528 112 D N -0.348 119.361 120.400 -1.150 0.000 2.349 112 D HA 0.048 4.687 4.640 -0.000 0.000 0.224 112 D C 1.683 177.742 176.300 -0.402 0.000 1.029 112 D CA 0.686 54.267 54.000 -0.698 0.000 0.879 112 D CB -0.385 40.026 40.800 -0.647 0.000 0.906 112 D HN 0.717 nan 8.370 nan 0.000 0.528 113 G N 0.173 108.745 108.800 -0.380 0.000 2.176 113 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.232 113 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.232 113 G C 0.245 175.004 174.900 -0.234 0.000 0.986 113 G CA 0.225 45.196 45.100 -0.216 0.000 0.643 113 G HN 0.693 nan 8.290 nan 0.000 0.522 114 S N -0.500 115.025 115.700 -0.293 0.000 2.562 114 S HA 0.762 5.231 4.470 -0.000 0.000 0.275 114 S C 0.017 174.369 174.600 -0.415 0.000 1.281 114 S CA -0.429 57.577 58.200 -0.324 0.000 1.045 114 S CB 2.850 65.889 63.200 -0.268 0.000 0.962 114 S HN 0.985 nan 8.310 nan 0.000 0.503 115 V N 3.548 123.071 119.914 -0.651 0.000 2.628 115 V HA 0.567 4.687 4.120 -0.000 0.000 0.306 115 V C -0.285 175.372 176.094 -0.730 0.000 1.045 115 V CA -0.729 61.100 62.300 -0.787 0.000 0.905 115 V CB 1.764 32.822 31.823 -1.276 0.000 0.997 115 V HN 1.017 nan 8.190 nan 0.000 0.436 116 M N 4.830 124.174 119.600 -0.426 0.000 2.326 116 M HA 0.682 5.162 4.480 -0.000 0.000 0.306 116 M C -2.272 174.023 176.300 -0.008 0.000 1.054 116 M CA -0.565 54.609 55.300 -0.210 0.000 0.922 116 M CB 1.971 34.490 32.600 -0.135 0.000 1.632 116 M HN 0.674 nan 8.290 nan 0.000 0.436 117 F N 6.418 126.312 119.950 -0.094 0.000 2.573 117 F HA 0.594 5.121 4.527 -0.000 0.000 0.316 117 F C -1.833 173.969 175.800 0.004 0.000 1.148 117 F CA -1.028 56.969 58.000 -0.005 0.000 0.940 117 F CB 1.325 40.409 39.000 0.141 0.000 1.214 117 F HN 0.480 nan 8.300 nan 0.000 0.448 118 I N 7.914 128.214 120.570 -0.450 0.000 2.862 118 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 118 I C -2.508 173.297 176.117 -0.521 0.000 1.339 118 I CA -1.583 59.465 61.300 -0.419 0.000 1.002 118 I CB 0.983 38.846 38.000 -0.228 0.000 1.618 118 I HN 0.292 nan 8.210 nan 0.000 0.593 119 P HA 0.193 nan 4.420 nan 0.000 0.271 119 P C -0.220 176.948 177.300 -0.221 0.000 1.220 119 P CA -0.001 62.816 63.100 -0.471 0.000 0.768 119 P CB 1.349 32.773 31.700 -0.459 0.000 0.848 120 A N 4.223 126.948 122.820 -0.160 0.000 2.331 120 A HA 0.441 4.761 4.320 -0.000 0.000 0.283 120 A C 0.021 177.523 177.584 -0.136 0.000 1.142 120 A CA -0.319 51.693 52.037 -0.043 0.000 0.812 120 A CB 0.368 19.375 19.000 0.012 0.000 1.074 120 A HN 0.591 nan 8.150 nan 0.000 0.497 121 Q N 0.762 120.377 119.800 -0.307 0.000 2.423 121 Q HA 0.528 4.868 4.340 -0.000 0.000 0.278 121 Q C -0.782 174.971 176.000 -0.412 0.000 1.097 121 Q CA -0.842 54.750 55.803 -0.352 0.000 0.809 121 Q CB 2.756 31.277 28.738 -0.360 0.000 1.391 121 Q HN 0.763 nan 8.270 nan 0.000 0.428 122 R N 1.602 121.983 120.500 -0.198 0.000 2.338 122 R HA 0.578 4.917 4.340 -0.000 0.000 0.317 122 R C -1.661 174.632 176.300 -0.011 0.000 0.968 122 R CA -0.574 55.459 56.100 -0.112 0.000 0.849 122 R CB 0.832 31.104 30.300 -0.048 0.000 1.128 122 R HN 0.581 nan 8.270 nan 0.000 0.448 123 L N 2.434 123.716 121.223 0.098 0.000 2.386 123 L HA 0.484 4.824 4.340 -0.000 0.000 0.271 123 L C -1.296 175.731 176.870 0.261 0.000 0.993 123 L CA -0.035 54.936 54.840 0.219 0.000 0.819 123 L CB 2.514 44.809 42.059 0.395 0.000 1.294 123 L HN 0.523 nan 8.230 nan 0.000 0.414 124 S N 4.683 120.509 115.700 0.210 0.000 2.437 124 S HA 0.801 5.271 4.470 -0.000 0.000 0.305 124 S C -0.921 173.830 174.600 0.252 0.000 1.109 124 S CA -0.353 57.952 58.200 0.175 0.000 1.099 124 S CB 0.553 63.794 63.200 0.069 0.000 1.004 124 S HN 0.519 nan 8.310 nan 0.000 0.475 125 F N 0.118 120.066 119.950 -0.004 0.000 2.643 125 F HA 0.685 5.211 4.527 -0.000 0.000 0.314 125 F C -0.868 174.923 175.800 -0.016 0.000 1.096 125 F CA -1.631 56.358 58.000 -0.019 0.000 0.953 125 F CB 0.990 39.962 39.000 -0.047 0.000 1.345 125 F HN 0.268 nan 8.300 nan 0.000 0.468 126 M N 3.093 122.688 119.600 -0.009 0.000 2.227 126 M HA 0.393 4.872 4.480 -0.000 0.000 0.349 126 M C -0.741 175.451 176.300 -0.180 0.000 1.443 126 M CA -0.031 55.214 55.300 -0.091 0.000 1.110 126 M CB 0.574 33.190 32.600 0.026 0.000 1.773 126 M HN 0.742 nan 8.290 nan 0.000 0.463 127 c N 3.587 122.032 118.600 -0.258 0.000 3.094 127 c HA 0.307 4.877 4.570 -0.000 0.000 0.414 127 c C -1.483 172.533 174.090 -0.124 0.000 0.993 127 c CA -0.974 55.223 56.329 -0.221 0.000 1.217 127 c CB 1.485 43.686 42.510 -0.515 0.000 1.603 127 c HN 0.892 nan 8.230 nan 0.000 0.564 128 D N 6.596 126.966 120.400 -0.050 0.000 2.380 128 D HA 0.391 5.030 4.640 -0.000 0.000 0.230 128 D C -1.233 175.050 176.300 -0.029 0.000 1.154 128 D CA -1.803 52.175 54.000 -0.036 0.000 0.859 128 D CB 1.626 42.411 40.800 -0.025 0.000 1.045 128 D HN 0.557 nan 8.370 nan 0.000 0.495 129 P HA 0.016 nan 4.420 nan 0.000 0.249 129 P C 0.043 177.296 177.300 -0.079 0.000 1.241 129 P CA -0.163 62.917 63.100 -0.032 0.000 0.781 129 P CB -0.121 31.592 31.700 0.022 0.000 1.088 130 T N 0.990 115.509 114.554 -0.057 0.000 2.849 130 T HA 0.233 4.583 4.350 -0.000 0.000 0.289 130 T C 1.525 176.174 174.700 -0.085 0.000 1.010 130 T CA 1.813 63.881 62.100 -0.054 0.000 1.161 130 T CB -0.330 68.515 68.868 -0.038 0.000 0.989 130 T HN 0.415 nan 8.240 nan 0.000 0.523 131 G N 2.362 111.119 108.800 -0.072 0.000 2.195 131 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.246 131 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.246 131 G C 1.135 175.966 174.900 -0.115 0.000 0.984 131 G CA 0.220 45.269 45.100 -0.084 0.000 0.633 131 G HN 0.705 nan 8.290 nan 0.000 0.525 132 V N 2.083 121.912 119.914 -0.141 0.000 2.546 132 V HA -0.099 4.021 4.120 -0.000 0.000 0.254 132 V C 2.115 178.195 176.094 -0.023 0.000 1.076 132 V CA 3.040 65.253 62.300 -0.145 0.000 1.087 132 V CB -0.171 31.617 31.823 -0.059 0.000 0.674 132 V HN 0.726 nan 8.190 nan 0.000 0.470 133 D N -0.593 119.802 120.400 -0.008 0.000 2.395 133 D HA 0.104 4.743 4.640 -0.000 0.000 0.226 133 D C 0.559 176.853 176.300 -0.011 0.000 1.146 133 D CA 0.609 54.613 54.000 0.007 0.000 0.830 133 D CB -0.045 40.764 40.800 0.015 0.000 0.958 133 D HN 0.586 nan 8.370 nan 0.000 0.501 134 S N -1.314 114.370 115.700 -0.027 0.000 2.677 134 S HA 0.347 4.817 4.470 -0.000 0.000 0.304 134 S C 0.949 175.531 174.600 -0.030 0.000 1.108 134 S CA -0.712 57.472 58.200 -0.027 0.000 0.944 134 S CB 2.573 65.752 63.200 -0.034 0.000 1.127 134 S HN -0.058 nan 8.310 nan 0.000 0.511 135 E N 0.587 120.773 120.200 -0.024 0.000 2.160 135 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 135 E C 1.203 177.785 176.600 -0.029 0.000 0.991 135 E CA 1.877 58.265 56.400 -0.021 0.000 0.810 135 E CB -0.190 29.501 29.700 -0.016 0.000 0.742 135 E HN 0.754 nan 8.360 nan 0.000 0.466 136 E N -0.193 119.984 120.200 -0.038 0.000 2.216 136 E HA 0.164 4.514 4.350 -0.000 0.000 0.192 136 E C 0.891 177.447 176.600 -0.075 0.000 0.988 136 E CA 0.671 57.043 56.400 -0.046 0.000 0.834 136 E CB -0.004 29.670 29.700 -0.044 0.000 0.772 136 E HN 0.404 nan 8.360 nan 0.000 0.479 137 G N 0.265 109.006 108.800 -0.099 0.000 2.796 137 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.226 137 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.226 137 G C -0.104 174.637 174.900 -0.266 0.000 1.381 137 G CA -0.579 44.411 45.100 -0.183 0.000 0.867 137 G HN 0.549 nan 8.290 nan 0.000 0.552 138 A N -1.056 121.448 122.820 -0.526 0.000 2.281 138 A HA 0.949 5.269 4.320 -0.000 0.000 0.329 138 A C 0.355 177.704 177.584 -0.393 0.000 1.122 138 A CA 0.636 52.358 52.037 -0.526 0.000 0.850 138 A CB 1.474 20.020 19.000 -0.756 0.000 1.207 138 A HN 1.657 nan 8.150 nan 0.000 0.495 139 T N 0.208 114.680 114.554 -0.136 0.000 2.881 139 T HA 0.553 4.903 4.350 -0.000 0.000 0.290 139 T C -0.945 173.838 174.700 0.139 0.000 1.000 139 T CA -0.199 61.925 62.100 0.041 0.000 0.978 139 T CB 0.824 69.704 68.868 0.019 0.000 0.997 139 T HN 0.750 nan 8.240 nan 0.000 0.443 140 c N 2.136 120.890 118.600 0.258 0.000 2.994 140 c HA 1.010 5.580 4.570 -0.000 0.000 0.304 140 c C -0.315 173.917 174.090 0.237 0.000 1.273 140 c CA -0.607 55.888 56.329 0.276 0.000 1.537 140 c CB 1.374 44.105 42.510 0.369 0.000 2.001 140 c HN 1.099 nan 8.230 nan 0.000 0.471 141 A N 0.795 123.760 122.820 0.241 0.000 2.520 141 A HA 0.868 5.188 4.320 -0.000 0.000 0.298 141 A C -1.572 176.034 177.584 0.037 0.000 1.051 141 A CA -0.457 51.633 52.037 0.088 0.000 0.690 141 A CB 1.637 20.670 19.000 0.055 0.000 1.281 141 A HN 1.521 nan 8.150 nan 0.000 0.402 142 V N 2.362 122.164 119.914 -0.187 0.000 2.711 142 V HA 0.487 4.607 4.120 -0.000 0.000 0.304 142 V C -1.002 174.866 176.094 -0.377 0.000 1.097 142 V CA -0.728 61.361 62.300 -0.353 0.000 0.906 142 V CB 1.844 33.182 31.823 -0.808 0.000 1.015 142 V HN 0.904 nan 8.190 nan 0.000 0.427 143 K N 5.755 125.970 120.400 -0.309 0.000 2.249 143 K HA 0.519 4.838 4.320 -0.000 0.000 0.280 143 K C -1.358 174.803 176.600 -0.733 0.000 1.033 143 K CA 0.035 56.132 56.287 -0.317 0.000 0.946 143 K CB 1.107 33.546 32.500 -0.102 0.000 1.005 143 K HN 0.551 nan 8.250 nan 0.000 0.469 144 F N 0.420 120.116 119.950 -0.423 0.000 2.482 144 F HA 0.562 5.089 4.527 -0.000 0.000 0.331 144 F C 0.734 176.289 175.800 -0.407 0.000 1.115 144 F CA -0.292 57.470 58.000 -0.396 0.000 0.955 144 F CB 2.410 41.377 39.000 -0.056 0.000 1.136 144 F HN 0.653 nan 8.300 nan 0.000 0.452 145 G N 0.436 109.091 108.800 -0.241 0.000 2.550 145 G HA2 0.393 4.353 3.960 -0.000 0.000 0.293 145 G HA3 0.393 4.353 3.960 -0.000 0.000 0.293 145 G C -1.597 173.506 174.900 0.340 0.000 1.402 145 G CA -0.873 44.278 45.100 0.085 0.000 0.784 145 G HN 0.597 nan 8.290 nan 0.000 0.482 146 S N -0.703 115.226 115.700 0.382 0.000 2.572 146 S HA 0.180 4.650 4.470 -0.000 0.000 0.279 146 S C 0.837 175.734 174.600 0.496 0.000 1.341 146 S CA -0.102 58.346 58.200 0.414 0.000 1.043 146 S CB 0.441 63.881 63.200 0.400 0.000 0.887 146 S HN 0.604 nan 8.310 nan 0.000 0.516 147 W N 4.056 125.501 121.300 0.242 0.000 2.539 147 W HA 0.050 4.710 4.660 -0.000 0.000 0.281 147 W C 1.228 177.776 176.519 0.048 0.000 1.220 147 W CA 1.182 58.611 57.345 0.140 0.000 1.332 147 W CB 0.088 29.605 29.460 0.095 0.000 1.095 147 W HN 0.707 nan 8.180 nan 0.000 0.571 148 V N -3.024 116.958 119.914 0.114 0.000 3.604 148 V HA 0.267 4.387 4.120 -0.000 0.000 0.277 148 V C -0.543 175.433 176.094 -0.196 0.000 1.399 148 V CA -0.075 62.150 62.300 -0.124 0.000 1.034 148 V CB -0.848 30.866 31.823 -0.181 0.000 0.824 148 V HN -0.054 nan 8.190 nan 0.000 0.439 149 Y N 2.546 122.927 120.300 0.134 0.000 2.341 149 Y HA 0.710 5.260 4.550 -0.000 0.000 0.337 149 Y C 1.106 177.055 175.900 0.083 0.000 1.014 149 Y CA -0.160 58.006 58.100 0.111 0.000 1.111 149 Y CB 1.665 40.203 38.460 0.131 0.000 1.194 149 Y HN 0.291 nan 8.280 nan 0.000 0.462 150 S N 0.822 116.603 115.700 0.135 0.000 2.641 150 S HA 0.276 4.746 4.470 -0.000 0.000 0.261 150 S C 1.475 175.990 174.600 -0.142 0.000 1.257 150 S CA -0.213 57.858 58.200 -0.215 0.000 0.983 150 S CB 0.774 63.655 63.200 -0.533 0.000 0.990 150 S HN 0.917 nan 8.310 nan 0.000 0.572 151 G N -0.756 107.828 108.800 -0.360 0.000 2.776 151 G HA2 0.059 4.019 3.960 -0.000 0.000 0.209 151 G HA3 0.059 4.019 3.960 -0.000 0.000 0.209 151 G C 0.534 175.398 174.900 -0.061 0.000 1.145 151 G CA -0.001 44.981 45.100 -0.196 0.000 0.791 151 G HN 0.570 nan 8.290 nan 0.000 0.530 152 F N 0.455 120.353 119.950 -0.086 0.000 2.615 152 F HA 0.245 4.772 4.527 -0.000 0.000 0.297 152 F C 2.264 178.053 175.800 -0.019 0.000 1.124 152 F CA 0.276 58.250 58.000 -0.043 0.000 1.451 152 F CB 0.292 39.267 39.000 -0.043 0.000 1.103 152 F HN 0.183 nan 8.300 nan 0.000 0.569 153 E N -0.628 119.679 120.200 0.178 0.000 2.228 153 E HA 0.264 4.614 4.350 -0.000 0.000 0.197 153 E C 0.172 176.761 176.600 -0.018 0.000 0.909 153 E CA 0.490 56.939 56.400 0.081 0.000 0.911 153 E CB 0.769 30.575 29.700 0.176 0.000 0.887 153 E HN 0.057 nan 8.360 nan 0.000 0.481 154 I N 1.623 122.212 120.570 0.031 0.000 2.410 154 I HA 0.240 4.409 4.170 -0.000 0.000 0.286 154 I C -0.916 175.237 176.117 0.059 0.000 1.009 154 I CA -0.868 60.449 61.300 0.027 0.000 1.111 154 I CB 1.640 39.675 38.000 0.059 0.000 1.262 154 I HN -0.031 nan 8.210 nan 0.000 0.443 155 D N 6.540 126.974 120.400 0.056 0.000 2.253 155 D HA 0.589 5.228 4.640 -0.000 0.000 0.249 155 D C -0.836 175.507 176.300 0.072 0.000 1.049 155 D CA -0.003 54.032 54.000 0.059 0.000 0.929 155 D CB 1.434 42.268 40.800 0.057 0.000 1.176 155 D HN 0.284 nan 8.370 nan 0.000 0.437 156 L N 2.075 123.341 121.223 0.071 0.000 2.342 156 L HA 0.566 4.906 4.340 -0.000 0.000 0.271 156 L C 0.021 176.929 176.870 0.064 0.000 1.008 156 L CA -0.871 54.014 54.840 0.076 0.000 0.818 156 L CB 1.846 43.956 42.059 0.086 0.000 1.296 156 L HN 0.438 nan 8.230 nan 0.000 0.427 157 K N 0.033 120.468 120.400 0.059 0.000 2.555 157 K HA 0.732 5.051 4.320 -0.000 0.000 0.279 157 K C -1.280 175.343 176.600 0.038 0.000 0.986 157 K CA -0.715 55.600 56.287 0.047 0.000 0.880 157 K CB 2.315 34.841 32.500 0.043 0.000 1.474 157 K HN 0.554 nan 8.250 nan 0.000 0.433 158 T N -1.644 112.930 114.554 0.033 0.000 2.887 158 T HA 0.293 4.643 4.350 -0.000 0.000 0.288 158 T C -0.045 174.666 174.700 0.019 0.000 1.021 158 T CA -0.752 61.362 62.100 0.024 0.000 1.000 158 T CB 1.494 70.383 68.868 0.034 0.000 1.034 158 T HN 0.527 nan 8.240 nan 0.000 0.467 159 D N 0.737 121.143 120.400 0.011 0.000 2.269 159 D HA 0.086 4.726 4.640 -0.000 0.000 0.208 159 D C 0.761 177.068 176.300 0.012 0.000 0.963 159 D CA 1.136 55.141 54.000 0.009 0.000 0.864 159 D CB 0.420 41.222 40.800 0.003 0.000 0.936 159 D HN 0.707 nan 8.370 nan 0.000 0.505 160 T N -0.979 113.584 114.554 0.016 0.000 2.942 160 T HA 0.151 4.501 4.350 -0.000 0.000 0.327 160 T C -0.817 173.897 174.700 0.023 0.000 1.360 160 T CA -0.664 61.447 62.100 0.018 0.000 1.055 160 T CB 1.678 70.555 68.868 0.016 0.000 1.261 160 T HN -0.399 nan 8.240 nan 0.000 0.485 161 D N 1.144 121.556 120.400 0.021 0.000 2.323 161 D HA 0.096 4.736 4.640 -0.000 0.000 0.209 161 D C 0.445 176.757 176.300 0.020 0.000 0.973 161 D CA 0.798 54.812 54.000 0.022 0.000 0.874 161 D CB 0.307 41.117 40.800 0.017 0.000 0.930 161 D HN 0.318 nan 8.370 nan 0.000 0.521 162 Q N 0.932 120.743 119.800 0.018 0.000 2.314 162 Q HA 0.202 4.542 4.340 -0.000 0.000 0.257 162 Q C -0.263 175.751 176.000 0.024 0.000 0.975 162 Q CA -0.343 55.470 55.803 0.015 0.000 0.933 162 Q CB 1.448 30.193 28.738 0.013 0.000 1.195 162 Q HN -0.016 nan 8.270 nan 0.000 0.426 163 V N 2.865 122.792 119.914 0.021 0.000 2.694 163 V HA -0.098 4.022 4.120 -0.000 0.000 0.306 163 V C 0.774 176.888 176.094 0.033 0.000 1.054 163 V CA 0.070 62.392 62.300 0.035 0.000 1.161 163 V CB 0.433 32.261 31.823 0.008 0.000 0.916 163 V HN 0.637 nan 8.190 nan 0.000 0.490 164 D N 4.314 124.743 120.400 0.047 0.000 2.382 164 D HA 0.092 4.732 4.640 -0.000 0.000 0.259 164 D C 0.483 176.813 176.300 0.051 0.000 1.224 164 D CA 0.303 54.330 54.000 0.045 0.000 0.894 164 D CB 0.886 41.717 40.800 0.052 0.000 1.127 164 D HN 0.494 nan 8.370 nan 0.000 0.487 165 L N 2.881 124.133 121.223 0.048 0.000 2.808 165 L HA 0.005 4.345 4.340 -0.000 0.000 0.246 165 L C 2.053 178.984 176.870 0.101 0.000 1.153 165 L CA -0.058 54.824 54.840 0.070 0.000 0.956 165 L CB 0.162 42.229 42.059 0.014 0.000 1.270 165 L HN 0.328 nan 8.230 nan 0.000 0.528 166 S N -2.140 113.606 115.700 0.078 0.000 2.555 166 S HA -0.021 4.448 4.470 -0.000 0.000 0.230 166 S C 1.388 176.041 174.600 0.089 0.000 0.978 166 S CA 0.521 58.767 58.200 0.077 0.000 0.934 166 S CB -0.007 63.229 63.200 0.059 0.000 0.766 166 S HN 0.265 nan 8.310 nan 0.000 0.533 167 S N 0.041 115.795 115.700 0.090 0.000 2.593 167 S HA 0.309 4.778 4.470 -0.000 0.000 0.236 167 S C -0.249 174.399 174.600 0.081 0.000 0.991 167 S CA -0.723 57.520 58.200 0.072 0.000 0.963 167 S CB -0.243 62.975 63.200 0.030 0.000 0.865 167 S HN 0.628 nan 8.310 nan 0.000 0.488 168 Y N 2.784 123.100 120.300 0.027 0.000 2.620 168 Y HA 0.102 4.652 4.550 -0.000 0.000 0.330 168 Y C 0.133 176.103 175.900 0.117 0.000 1.186 168 Y CA -0.746 57.386 58.100 0.053 0.000 1.467 168 Y CB 0.120 38.605 38.460 0.042 0.000 1.262 168 Y HN 0.296 nan 8.280 nan 0.000 0.550 169 Y N 6.676 126.614 120.300 -0.604 0.000 2.754 169 Y HA 0.172 4.722 4.550 -0.000 0.000 0.349 169 Y C 1.123 176.948 175.900 -0.125 0.000 1.179 169 Y CA -0.523 57.379 58.100 -0.330 0.000 1.538 169 Y CB 0.140 38.384 38.460 -0.360 0.000 1.200 169 Y HN 0.804 nan 8.280 nan 0.000 0.522 170 A N 3.645 126.371 122.820 -0.157 0.000 2.093 170 A HA -0.180 4.140 4.320 -0.000 0.000 0.222 170 A C 1.863 179.208 177.584 -0.399 0.000 1.162 170 A CA 2.103 54.036 52.037 -0.173 0.000 0.655 170 A CB -0.362 18.593 19.000 -0.074 0.000 0.805 170 A HN 0.640 nan 8.150 nan 0.000 0.461 171 S N -0.829 114.242 115.700 -1.048 0.000 2.663 171 S HA 0.226 4.696 4.470 -0.000 0.000 0.243 171 S C 0.552 174.717 174.600 -0.725 0.000 1.009 171 S CA 0.186 57.884 58.200 -0.836 0.000 0.988 171 S CB 0.002 62.812 63.200 -0.650 0.000 0.896 171 S HN 0.606 nan 8.310 nan 0.000 0.502 172 S N 1.831 117.175 115.700 -0.593 0.000 2.559 172 S HA 0.048 4.518 4.470 -0.000 0.000 0.282 172 S C 1.409 175.994 174.600 -0.025 0.000 1.336 172 S CA -0.066 58.105 58.200 -0.049 0.000 1.037 172 S CB 0.449 63.709 63.200 0.100 0.000 0.853 172 S HN 0.177 nan 8.310 nan 0.000 0.523 173 K N 1.861 122.250 120.400 -0.020 0.000 2.280 173 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 173 K C -0.291 176.022 176.600 -0.477 0.000 1.047 173 K CA 1.180 57.290 56.287 -0.296 0.000 0.942 173 K CB -0.310 31.917 32.500 -0.456 0.000 0.739 173 K HN 0.674 nan 8.250 nan 0.000 0.457 174 Y N 0.907 121.313 120.300 0.177 0.000 2.393 174 Y HA 0.195 4.745 4.550 -0.000 0.000 0.341 174 Y C 0.335 176.382 175.900 0.245 0.000 0.988 174 Y CA -1.440 56.799 58.100 0.232 0.000 1.078 174 Y CB 1.392 40.039 38.460 0.312 0.000 1.203 174 Y HN -0.024 nan 8.280 nan 0.000 0.453 175 E N 2.912 123.286 120.200 0.290 0.000 2.214 175 E HA 0.478 4.828 4.350 -0.000 0.000 0.274 175 E C -1.145 175.496 176.600 0.068 0.000 0.977 175 E CA -0.733 55.756 56.400 0.149 0.000 0.827 175 E CB 1.385 31.134 29.700 0.083 0.000 1.130 175 E HN 0.445 nan 8.360 nan 0.000 0.394 176 I N 4.609 125.079 120.570 -0.167 0.000 2.325 176 I HA 0.043 4.213 4.170 -0.000 0.000 0.291 176 I C 1.107 177.181 176.117 -0.073 0.000 1.019 176 I CA -0.292 60.902 61.300 -0.177 0.000 1.302 176 I CB 0.889 38.616 38.000 -0.455 0.000 1.401 176 I HN 0.797 nan 8.210 nan 0.000 0.485 177 L N 4.490 125.712 121.223 -0.001 0.000 2.127 177 L HA 0.024 4.363 4.340 -0.000 0.000 0.203 177 L C 0.834 177.696 176.870 -0.012 0.000 1.080 177 L CA 0.706 55.545 54.840 -0.003 0.000 0.768 177 L CB -0.214 41.851 42.059 0.009 0.000 0.924 177 L HN 0.799 nan 8.230 nan 0.000 0.444 178 S N -1.252 114.444 115.700 -0.006 0.000 2.567 178 S HA 0.753 5.223 4.470 -0.000 0.000 0.270 178 S C -1.191 173.400 174.600 -0.014 0.000 1.152 178 S CA -0.354 57.838 58.200 -0.013 0.000 0.835 178 S CB 2.286 65.484 63.200 -0.003 0.000 1.115 178 S HN 0.101 nan 8.310 nan 0.000 0.459 179 A N 1.724 124.529 122.820 -0.025 0.000 2.476 179 A HA 0.785 5.105 4.320 -0.000 0.000 0.280 179 A C -0.170 177.398 177.584 -0.027 0.000 1.081 179 A CA -0.221 51.796 52.037 -0.033 0.000 0.753 179 A CB 0.869 19.835 19.000 -0.057 0.000 1.248 179 A HN 1.740 nan 8.150 nan 0.000 0.424 180 T N -0.021 114.516 114.554 -0.027 0.000 2.940 180 T HA 0.755 5.105 4.350 -0.000 0.000 0.288 180 T C -0.585 174.097 174.700 -0.029 0.000 1.033 180 T CA -0.656 61.434 62.100 -0.016 0.000 1.033 180 T CB 1.546 70.412 68.868 -0.005 0.000 1.079 180 T HN 0.899 nan 8.240 nan 0.000 0.496 181 Q N 0.690 120.490 119.800 -0.000 0.000 2.290 181 Q HA 0.606 4.946 4.340 -0.000 0.000 0.269 181 Q C -1.531 174.490 176.000 0.036 0.000 1.016 181 Q CA -0.887 54.926 55.803 0.018 0.000 0.754 181 Q CB 1.764 30.553 28.738 0.087 0.000 1.247 181 Q HN 0.629 nan 8.270 nan 0.000 0.451 182 T N 1.927 116.501 114.554 0.034 0.000 2.881 182 T HA 0.372 4.722 4.350 -0.000 0.000 0.290 182 T C -0.716 174.012 174.700 0.047 0.000 1.000 182 T CA -0.744 61.377 62.100 0.035 0.000 0.978 182 T CB 1.638 70.521 68.868 0.024 0.000 0.997 182 T HN 0.553 nan 8.240 nan 0.000 0.443 183 R N 2.612 123.140 120.500 0.048 0.000 2.449 183 R HA 0.193 4.533 4.340 -0.000 0.000 0.296 183 R C -0.433 175.896 176.300 0.047 0.000 1.047 183 R CA 0.155 56.287 56.100 0.053 0.000 1.018 183 R CB 0.373 30.702 30.300 0.048 0.000 0.962 183 R HN 0.621 nan 8.270 nan 0.000 0.428 184 Q N 2.596 122.429 119.800 0.055 0.000 2.342 184 Q HA 0.420 4.760 4.340 -0.000 0.000 0.267 184 Q C -1.224 174.808 176.000 0.052 0.000 1.038 184 Q CA -1.006 54.827 55.803 0.050 0.000 0.832 184 Q CB 2.988 31.760 28.738 0.056 0.000 1.323 184 Q HN 0.351 nan 8.270 nan 0.000 0.448 185 V N 2.714 122.648 119.914 0.035 0.000 2.495 185 V HA 0.357 4.477 4.120 -0.000 0.000 0.298 185 V C -0.515 175.573 176.094 -0.009 0.000 1.031 185 V CA -0.758 61.551 62.300 0.015 0.000 0.871 185 V CB 1.670 33.506 31.823 0.021 0.000 0.988 185 V HN 0.678 nan 8.190 nan 0.000 0.432 186 Q N 2.832 122.600 119.800 -0.053 0.000 2.365 186 Q HA 0.607 4.947 4.340 -0.000 0.000 0.269 186 Q C -1.398 174.424 176.000 -0.296 0.000 1.061 186 Q CA -0.703 54.995 55.803 -0.174 0.000 0.816 186 Q CB 3.054 31.714 28.738 -0.130 0.000 1.325 186 Q HN 0.805 nan 8.270 nan 0.000 0.446 187 H N 0.026 118.899 119.070 -0.329 0.000 2.679 187 H HA 0.582 5.138 4.556 -0.000 0.000 0.367 187 H C -1.055 174.007 175.328 -0.443 0.000 1.162 187 H CA -0.181 55.750 56.048 -0.195 0.000 1.181 187 H CB 1.322 31.028 29.762 -0.093 0.000 1.693 187 H HN 0.468 nan 8.280 nan 0.000 0.538 188 Y N -1.111 119.290 120.300 0.167 0.000 2.773 188 Y HA 0.212 4.762 4.550 -0.000 0.000 0.323 188 Y C 1.390 177.338 175.900 0.079 0.000 1.183 188 Y CA -0.601 57.546 58.100 0.078 0.000 1.144 188 Y CB 1.260 39.718 38.460 -0.003 0.000 1.340 188 Y HN 0.662 nan 8.280 nan 0.000 0.531 189 S N -1.142 114.690 115.700 0.221 0.000 2.421 189 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 189 S C 1.853 176.519 174.600 0.109 0.000 1.035 189 S CA 0.640 58.916 58.200 0.126 0.000 0.953 189 S CB -1.103 62.150 63.200 0.088 0.000 0.810 189 S HN 0.886 nan 8.310 nan 0.000 0.497 190 C N 1.301 120.661 119.300 0.101 0.000 2.400 190 C HA 0.248 4.708 4.460 -0.000 0.000 0.291 190 C C 0.762 175.794 174.990 0.071 0.000 1.372 190 C CA -1.074 57.970 59.018 0.044 0.000 1.800 190 C CB -2.313 25.403 27.740 -0.039 0.000 1.869 190 C HN 0.624 nan 8.230 nan 0.000 0.533 191 C N -0.129 119.252 119.300 0.135 0.000 3.050 191 C HA 0.357 4.817 4.460 -0.000 0.000 0.416 191 C C -1.370 173.744 174.990 0.207 0.000 0.994 191 C CA -0.498 58.622 59.018 0.170 0.000 1.222 191 C CB 1.370 29.247 27.740 0.228 0.000 1.612 191 C HN 0.272 nan 8.230 nan 0.000 0.550 192 P HA -0.039 nan 4.420 nan 0.000 0.229 192 P C 0.150 177.554 177.300 0.174 0.000 1.160 192 P CA 1.088 64.302 63.100 0.191 0.000 0.777 192 P CB 0.462 32.268 31.700 0.176 0.000 0.814 193 E N 2.337 122.554 120.200 0.029 0.000 2.390 193 E HA 0.208 4.558 4.350 -0.000 0.000 0.261 193 E C -2.135 174.079 176.600 -0.643 0.000 1.076 193 E CA -1.975 54.156 56.400 -0.448 0.000 0.905 193 E CB -0.529 28.867 29.700 -0.507 0.000 0.984 193 E HN 0.285 nan 8.360 nan 0.000 0.427 194 P HA 0.182 nan 4.420 nan 0.000 0.286 194 P C -1.363 175.417 177.300 -0.867 0.000 1.261 194 P CA -0.429 62.061 63.100 -1.017 0.000 0.821 194 P CB 0.559 31.807 31.700 -0.753 0.000 1.013 195 Y N 1.292 121.410 120.300 -0.303 0.000 2.409 195 Y HA 0.450 5.000 4.550 -0.000 0.000 0.343 195 Y C 0.369 176.245 175.900 -0.039 0.000 0.973 195 Y CA -0.814 57.233 58.100 -0.089 0.000 1.064 195 Y CB 1.823 40.320 38.460 0.062 0.000 1.207 195 Y HN 0.116 nan 8.280 nan 0.000 0.452 196 I N 3.107 123.763 120.570 0.144 0.000 2.465 196 I HA 0.396 4.565 4.170 -0.000 0.000 0.291 196 I C -0.933 175.293 176.117 0.180 0.000 1.014 196 I CA -0.978 60.392 61.300 0.117 0.000 1.093 196 I CB 1.422 39.464 38.000 0.071 0.000 1.267 196 I HN 0.734 nan 8.210 nan 0.000 0.431 197 D N 3.931 124.421 120.400 0.151 0.000 2.570 197 D HA 0.644 5.284 4.640 -0.000 0.000 0.244 197 D C -1.333 175.023 176.300 0.092 0.000 1.178 197 D CA -0.633 53.441 54.000 0.123 0.000 0.881 197 D CB 2.216 43.097 40.800 0.135 0.000 1.453 197 D HN 0.132 nan 8.370 nan 0.000 0.447 198 V N 1.001 120.972 119.914 0.095 0.000 2.495 198 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 198 V C -0.720 175.436 176.094 0.103 0.000 1.031 198 V CA -0.782 61.587 62.300 0.114 0.000 0.871 198 V CB 1.357 33.280 31.823 0.167 0.000 0.988 198 V HN 0.650 nan 8.190 nan 0.000 0.432 199 N N 3.853 122.585 118.700 0.054 0.000 2.444 199 N HA 0.438 5.177 4.740 -0.000 0.000 0.262 199 N C -1.105 174.386 175.510 -0.033 0.000 0.974 199 N CA -0.422 52.632 53.050 0.006 0.000 0.933 199 N CB 1.487 39.979 38.487 0.009 0.000 1.137 199 N HN 0.599 nan 8.380 nan 0.000 0.498 200 L N 4.788 125.950 121.223 -0.101 0.000 2.264 200 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 200 L C -1.291 175.489 176.870 -0.150 0.000 1.044 200 L CA -0.466 54.249 54.840 -0.208 0.000 0.807 200 L CB 1.027 42.816 42.059 -0.450 0.000 1.192 200 L HN 0.283 nan 8.230 nan 0.000 0.425 201 V N 6.079 125.938 119.914 -0.091 0.000 2.444 201 V HA 0.529 4.649 4.120 -0.000 0.000 0.294 201 V C -0.545 175.546 176.094 -0.005 0.000 1.022 201 V CA -0.632 61.654 62.300 -0.025 0.000 0.850 201 V CB 1.829 33.651 31.823 -0.001 0.000 0.992 201 V HN 0.510 nan 8.190 nan 0.000 0.426 202 V N 5.163 125.109 119.914 0.053 0.000 2.444 202 V HA 0.485 4.604 4.120 -0.000 0.000 0.294 202 V C -0.075 176.165 176.094 0.242 0.000 1.022 202 V CA -0.914 61.443 62.300 0.094 0.000 0.850 202 V CB 1.896 33.746 31.823 0.044 0.000 0.992 202 V HN 0.740 nan 8.190 nan 0.000 0.426 203 K N 5.259 125.772 120.400 0.188 0.000 2.235 203 K HA 0.716 5.036 4.320 -0.000 0.000 0.266 203 K C -1.103 175.650 176.600 0.254 0.000 0.980 203 K CA -0.276 56.114 56.287 0.173 0.000 0.849 203 K CB 1.770 34.303 32.500 0.054 0.000 1.098 203 K HN 0.677 nan 8.250 nan 0.000 0.445 204 F N 0.261 120.205 119.950 -0.010 0.000 2.645 204 F HA 0.646 5.173 4.527 -0.000 0.000 0.310 204 F C -0.957 174.878 175.800 0.058 0.000 1.102 204 F CA -1.369 56.638 58.000 0.013 0.000 0.952 204 F CB 1.328 40.334 39.000 0.011 0.000 1.326 204 F HN 0.458 nan 8.300 nan 0.000 0.456 205 R N 0.029 120.631 120.500 0.169 0.000 2.764 205 R HA 0.479 4.819 4.340 -0.000 0.000 0.270 205 R C -1.648 174.817 176.300 0.275 0.000 1.014 205 R CA -1.081 55.084 56.100 0.108 0.000 0.904 205 R CB 1.640 31.948 30.300 0.012 0.000 1.236 205 R HN 0.753 nan 8.270 nan 0.000 0.466 206 E N 1.534 121.851 120.200 0.195 0.000 2.465 206 E HA 0.005 4.354 4.350 -0.000 0.000 0.260 206 E C -0.409 176.194 176.600 0.006 0.000 0.980 206 E CA 0.086 56.516 56.400 0.050 0.000 0.927 206 E CB 0.746 30.448 29.700 0.004 0.000 0.934 206 E HN 0.207 nan 8.360 nan 0.000 0.459 207 R N 2.651 123.120 120.500 -0.051 0.000 2.623 207 R HA 0.041 4.381 4.340 -0.000 0.000 0.271 207 R C 0.463 176.740 176.300 -0.037 0.000 1.043 207 R CA 0.105 56.186 56.100 -0.032 0.000 1.083 207 R CB 0.518 30.786 30.300 -0.054 0.000 0.974 207 R HN 0.425 nan 8.270 nan 0.000 0.436 208 R N 0.000 120.487 120.500 -0.021 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.088 56.100 -0.019 0.000 0.921 208 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535