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 2rmb_1_S DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 V N 2.685 122.619 119.914 0.034 0.000 2.924 2 V HA 0.201 nan 4.120 nan 0.000 0.300 2 V C -1.940 174.184 176.094 0.049 0.000 1.227 2 V CA 0.299 62.622 62.300 0.038 0.000 0.954 2 V CB 2.648 34.490 31.823 0.032 0.000 1.055 2 V HN 0.272 8.483 8.190 0.035 0.000 0.429 3 N N 4.952 123.690 118.700 0.063 0.000 2.488 3 N HA 0.387 nan 4.740 nan 0.000 0.274 3 N C -1.482 174.062 175.510 0.057 0.000 1.111 3 N CA -1.953 51.142 53.050 0.075 0.000 0.974 3 N CB 0.987 39.542 38.487 0.113 0.000 1.089 3 N HN -0.026 8.392 8.380 0.063 0.000 0.465 4 P HA 0.039 nan 4.420 nan 0.000 0.275 4 P C -1.490 175.841 177.300 0.051 0.000 1.228 4 P CA -0.224 62.906 63.100 0.051 0.000 0.786 4 P CB 1.069 32.800 31.700 0.053 0.000 0.927 5 T N 1.207 115.801 114.554 0.067 0.000 2.786 5 T HA 0.525 nan 4.350 nan 0.000 0.283 5 T C -1.216 173.560 174.700 0.127 0.000 0.992 5 T CA -0.297 61.851 62.100 0.081 0.000 0.954 5 T CB 1.740 70.650 68.868 0.069 0.000 0.934 5 T HN -0.025 8.135 8.240 0.069 0.121 0.440 6 V N 1.085 121.097 119.914 0.163 0.000 2.881 6 V HA 1.203 nan 4.120 nan 0.000 0.316 6 V C -2.040 174.179 176.094 0.208 0.000 1.070 6 V CA -3.721 58.676 62.300 0.161 0.000 0.976 6 V CB 2.239 34.148 31.823 0.144 0.000 1.038 6 V HN 0.337 8.636 8.190 0.181 0.000 0.446 7 F N -1.526 118.521 119.950 0.161 0.000 2.579 7 F HA 1.034 nan 4.527 nan 0.000 0.324 7 F C -2.271 173.767 175.800 0.395 0.000 1.058 7 F CA -3.554 54.527 58.000 0.134 0.000 0.944 7 F CB 3.332 42.380 39.000 0.081 0.000 1.245 7 F HN 0.367 8.514 8.300 -0.255 0.000 0.477 8 F N -0.939 119.170 119.950 0.265 0.000 2.529 8 F HA 0.469 nan 4.527 nan 0.000 0.320 8 F C -1.503 174.487 175.800 0.317 0.000 1.118 8 F CA -3.009 55.139 58.000 0.247 0.000 0.915 8 F CB 3.061 42.283 39.000 0.369 0.000 1.161 8 F HN 0.687 9.253 8.300 0.442 0.000 0.445 9 D N 4.362 125.034 120.400 0.453 0.000 2.412 9 D HA 0.471 nan 4.640 nan 0.000 0.224 9 D C -0.984 175.449 176.300 0.222 0.000 1.093 9 D CA -0.383 53.804 54.000 0.312 0.000 0.850 9 D CB 1.257 42.222 40.800 0.275 0.000 1.046 9 D HN 0.664 9.262 8.370 0.379 0.000 0.507 10 I N 3.097 123.786 120.570 0.199 0.000 2.519 10 I HA 0.457 nan 4.170 nan 0.000 0.287 10 I C -1.257 174.919 176.117 0.098 0.000 1.047 10 I CA -1.211 60.183 61.300 0.158 0.000 1.381 10 I CB 0.024 38.104 38.000 0.133 0.000 1.417 10 I HN 0.586 8.913 8.210 0.195 0.000 0.540 11 A N 6.173 129.037 122.820 0.074 0.000 2.414 11 A HA 0.727 nan 4.320 nan 0.000 0.306 11 A C -2.281 175.297 177.584 -0.011 0.000 1.054 11 A CA -1.310 50.746 52.037 0.032 0.000 0.724 11 A CB 3.507 22.525 19.000 0.030 0.000 1.267 11 A HN 0.716 8.921 8.150 0.091 0.000 0.418 12 V N 1.846 121.721 119.914 -0.064 0.000 2.384 12 V HA 0.350 nan 4.120 nan 0.000 0.287 12 V C -0.556 175.451 176.094 -0.146 0.000 1.020 12 V CA -1.313 60.876 62.300 -0.184 0.000 0.850 12 V CB 0.758 32.395 31.823 -0.310 0.000 0.987 12 V HN 0.769 8.932 8.190 -0.044 0.000 0.436 13 D N 8.023 128.343 120.400 -0.133 0.000 2.882 13 D HA -0.424 nan 4.640 nan 0.000 0.229 13 D C -0.003 176.268 176.300 -0.048 0.000 1.167 13 D CA 1.849 55.797 54.000 -0.087 0.000 0.759 13 D CB -0.685 40.055 40.800 -0.100 0.000 1.088 13 D HN 0.836 9.121 8.370 -0.141 0.000 0.425 14 G N -5.161 103.618 108.800 -0.034 0.000 2.308 14 G HA2 -0.503 nan 3.960 nan 0.000 0.221 14 G HA3 -0.503 nan 3.960 nan 0.000 0.221 14 G C -0.174 174.721 174.900 -0.008 0.000 1.032 14 G CA -0.106 44.986 45.100 -0.014 0.000 0.623 14 G HN -0.046 8.167 8.290 -0.038 0.054 0.506 15 E N 3.884 124.074 120.200 -0.017 0.000 2.351 15 E HA 0.208 nan 4.350 nan 0.000 0.266 15 E C -1.777 174.826 176.600 0.004 0.000 1.031 15 E CA -2.170 54.227 56.400 -0.005 0.000 0.911 15 E CB 0.523 30.218 29.700 -0.009 0.000 0.986 15 E HN -0.352 7.905 8.360 -0.032 0.083 0.446 16 P HA -0.057 nan 4.420 nan 0.000 0.266 16 P C -1.469 175.852 177.300 0.036 0.000 1.215 16 P CA 0.408 63.526 63.100 0.031 0.000 0.763 16 P CB 0.411 32.131 31.700 0.032 0.000 0.806 17 L N 5.128 126.379 121.223 0.046 0.000 2.189 17 L HA 0.245 nan 4.340 nan 0.000 0.199 17 L C -0.191 176.711 176.870 0.054 0.000 1.074 17 L CA 0.274 55.147 54.840 0.055 0.000 0.783 17 L CB 1.314 43.413 42.059 0.067 0.000 0.955 17 L HN 0.550 8.695 8.230 0.050 0.115 0.460 18 G N -4.486 104.352 108.800 0.063 0.000 2.336 18 G HA2 -0.129 nan 3.960 nan 0.000 0.300 18 G HA3 -0.129 nan 3.960 nan 0.000 0.300 18 G C -3.267 171.681 174.900 0.080 0.000 1.375 18 G CA -0.559 44.573 45.100 0.054 0.000 0.885 18 G HN -0.943 7.393 8.290 0.076 0.000 0.599 19 R N -0.603 119.934 120.500 0.060 0.000 2.368 19 R HA 0.747 nan 4.340 nan 0.000 0.302 19 R C -0.988 175.331 176.300 0.031 0.000 1.002 19 R CA -0.289 55.865 56.100 0.090 0.000 0.929 19 R CB 1.347 31.674 30.300 0.044 0.000 1.073 19 R HN 0.145 8.433 8.270 0.030 0.000 0.464 20 V N 6.932 126.860 119.914 0.023 0.000 2.495 20 V HA 0.543 nan 4.120 nan 0.000 0.298 20 V C -1.402 174.467 176.094 -0.376 0.000 1.031 20 V CA -1.546 60.629 62.300 -0.208 0.000 0.871 20 V CB 1.926 33.586 31.823 -0.272 0.000 0.988 20 V HN 0.619 8.897 8.190 0.147 0.000 0.432 21 S N 4.067 119.506 115.700 -0.435 0.000 2.578 21 S HA 1.005 nan 4.470 nan 0.000 0.301 21 S C -1.069 173.170 174.600 -0.601 0.000 1.091 21 S CA -2.295 55.691 58.200 -0.356 0.000 1.032 21 S CB 2.571 65.717 63.200 -0.091 0.000 1.064 21 S HN 0.658 8.744 8.310 -0.372 0.000 0.508 22 F N -1.152 118.732 119.950 -0.110 0.000 2.565 22 F HA 0.571 nan 4.527 nan 0.000 0.313 22 F C -1.569 174.117 175.800 -0.190 0.000 1.091 22 F CA -1.141 56.736 58.000 -0.205 0.000 0.915 22 F CB 4.091 42.898 39.000 -0.322 0.000 1.208 22 F HN 0.807 9.121 8.300 0.024 0.000 0.453 23 E N 2.121 122.280 120.200 -0.069 0.000 2.227 23 E HA 0.582 nan 4.350 nan 0.000 0.282 23 E C -1.343 175.011 176.600 -0.410 0.000 1.015 23 E CA -1.440 54.869 56.400 -0.153 0.000 0.823 23 E CB 2.240 31.873 29.700 -0.112 0.000 1.081 23 E HN 0.644 8.946 8.360 -0.097 0.000 0.396 24 L N 5.310 126.373 121.223 -0.266 0.000 2.295 24 L HA 0.419 nan 4.340 nan 0.000 0.285 24 L C -0.090 176.680 176.870 -0.166 0.000 1.035 24 L CA -1.476 53.191 54.840 -0.290 0.000 0.806 24 L CB 1.390 43.430 42.059 -0.032 0.000 1.214 24 L HN 0.503 8.666 8.230 -0.110 0.000 0.426 25 F N 3.481 123.448 119.950 0.027 0.000 2.626 25 F HA 0.123 nan 4.527 nan 0.000 0.353 25 F C -0.161 175.661 175.800 0.037 0.000 1.230 25 F CA -2.301 55.710 58.000 0.018 0.000 1.298 25 F CB -2.683 36.313 39.000 -0.007 0.000 1.670 25 F HN 0.901 9.028 8.300 -0.289 0.000 0.633 26 A N 4.589 127.521 122.820 0.186 0.000 2.067 26 A HA -0.267 nan 4.320 nan 0.000 0.219 26 A C 0.750 178.396 177.584 0.103 0.000 1.158 26 A CA 2.517 54.627 52.037 0.122 0.000 0.661 26 A CB -0.688 18.364 19.000 0.086 0.000 0.801 26 A HN -0.006 8.404 8.150 0.170 -0.158 0.452 27 D N -3.019 117.448 120.400 0.112 0.000 2.310 27 D HA -0.208 nan 4.640 nan 0.000 0.212 27 D C 0.945 177.273 176.300 0.046 0.000 0.965 27 D CA 1.777 55.816 54.000 0.066 0.000 0.879 27 D CB 0.099 40.930 40.800 0.053 0.000 0.921 27 D HN -0.339 8.313 8.370 0.150 -0.192 0.510 28 K N -3.182 117.261 120.400 0.071 0.000 2.367 28 K HA 0.240 nan 4.320 nan 0.000 0.198 28 K C 0.521 177.149 176.600 0.047 0.000 1.132 28 K CA 0.264 56.573 56.287 0.037 0.000 0.941 28 K CB 2.885 35.392 32.500 0.012 0.000 1.052 28 K HN -0.477 7.699 8.250 0.131 0.153 0.507 29 V N -5.001 114.967 119.914 0.091 0.000 2.384 29 V HA 0.632 nan 4.120 nan 0.000 0.257 29 V C -2.176 173.970 176.094 0.086 0.000 0.969 29 V CA -3.530 58.817 62.300 0.079 0.000 0.910 29 V CB -0.842 31.046 31.823 0.108 0.000 1.150 29 V HN -0.214 8.058 8.190 0.136 0.000 0.481 30 P HA -0.190 nan 4.420 nan 0.000 0.218 30 P C 1.138 178.471 177.300 0.054 0.000 1.148 30 P CA 2.995 66.128 63.100 0.055 0.000 0.822 30 P CB 0.214 31.935 31.700 0.034 0.000 0.784 31 K N -2.219 118.205 120.400 0.040 0.000 2.116 31 K HA -0.156 nan 4.320 nan 0.000 0.203 31 K C 2.188 178.852 176.600 0.107 0.000 1.052 31 K CA 3.444 59.746 56.287 0.025 0.000 0.952 31 K CB 0.093 32.531 32.500 -0.102 0.000 0.729 31 K HN -0.313 8.385 8.250 0.035 -0.427 0.446 32 T N 1.876 116.525 114.554 0.158 0.000 2.857 32 T HA -0.165 nan 4.350 nan 0.000 0.266 32 T C 1.760 176.434 174.700 -0.044 0.000 1.048 32 T CA 4.512 66.709 62.100 0.161 0.000 1.139 32 T CB -0.417 68.521 68.868 0.116 0.000 0.874 32 T HN 0.002 8.654 8.240 0.132 -0.333 0.455 33 A N 0.925 123.764 122.820 0.032 0.000 1.902 33 A HA -0.236 nan 4.320 nan 0.000 0.217 33 A C 1.557 179.180 177.584 0.066 0.000 1.181 33 A CA 3.336 55.414 52.037 0.068 0.000 0.623 33 A CB -0.795 18.270 19.000 0.107 0.000 0.818 33 A HN 0.165 8.362 8.150 0.078 0.000 0.443 34 E N -1.395 118.835 120.200 0.049 0.000 2.077 34 E HA -0.360 nan 4.350 nan 0.000 0.193 34 E C 2.059 178.619 176.600 -0.067 0.000 0.989 34 E CA 2.505 58.914 56.400 0.015 0.000 0.800 34 E CB -0.248 29.482 29.700 0.050 0.000 0.746 34 E HN -0.151 8.246 8.360 0.062 0.000 0.452 35 N N -0.305 118.333 118.700 -0.103 0.000 2.069 35 N HA -0.319 nan 4.740 nan 0.000 0.191 35 N C 1.913 177.343 175.510 -0.134 0.000 1.031 35 N CA 3.340 56.237 53.050 -0.254 0.000 0.852 35 N CB -0.030 38.297 38.487 -0.266 0.000 1.018 35 N HN -0.477 7.893 8.380 -0.018 0.000 0.423 36 F N 0.647 120.494 119.950 -0.172 0.000 2.102 36 F HA -0.330 nan 4.527 nan 0.000 0.298 36 F C 1.875 177.640 175.800 -0.059 0.000 1.105 36 F CA 3.672 61.624 58.000 -0.080 0.000 1.239 36 F CB 0.280 39.203 39.000 -0.128 0.000 0.991 36 F HN -0.599 7.745 8.300 0.074 0.000 0.474 37 R N -0.393 120.151 120.500 0.073 0.000 2.083 37 R HA -0.504 nan 4.340 nan 0.000 0.237 37 R C 1.990 178.196 176.300 -0.156 0.000 1.137 37 R CA 3.620 59.715 56.100 -0.009 0.000 0.951 37 R CB -0.102 30.212 30.300 0.024 0.000 0.851 37 R HN 0.148 8.508 8.270 0.150 0.000 0.434 38 A N -1.166 121.526 122.820 -0.212 0.000 1.929 38 A HA -0.157 nan 4.320 nan 0.000 0.216 38 A C 2.345 179.661 177.584 -0.448 0.000 1.176 38 A CA 2.908 54.764 52.037 -0.301 0.000 0.628 38 A CB -0.658 18.151 19.000 -0.318 0.000 0.816 38 A HN -0.023 8.019 8.150 -0.180 0.000 0.444 39 L N -3.051 117.844 121.223 -0.546 0.000 2.291 39 L HA -0.382 nan 4.340 nan 0.000 0.214 39 L C 2.080 178.515 176.870 -0.724 0.000 1.120 39 L CA 2.690 57.041 54.840 -0.814 0.000 0.799 39 L CB -0.457 40.938 42.059 -1.106 0.000 0.925 39 L HN 0.089 8.041 8.230 -0.463 0.000 0.446 40 S N -0.897 114.537 115.700 -0.442 0.000 2.395 40 S HA -0.233 nan 4.470 nan 0.000 0.225 40 S C 1.053 175.519 174.600 -0.222 0.000 1.027 40 S CA 3.723 61.805 58.200 -0.196 0.000 0.965 40 S CB 0.046 63.175 63.200 -0.118 0.000 0.812 40 S HN -0.034 7.896 8.310 -0.430 0.122 0.482 41 T N -5.065 109.348 114.554 -0.235 0.000 2.951 41 T HA 0.066 nan 4.350 nan 0.000 0.268 41 T C 1.745 176.306 174.700 -0.231 0.000 1.073 41 T CA 0.982 62.965 62.100 -0.194 0.000 1.134 41 T CB 0.375 69.147 68.868 -0.160 0.000 0.884 41 T HN -0.414 7.679 8.240 -0.246 0.000 0.479 42 G N 1.770 110.368 108.800 -0.337 0.000 2.148 42 G HA2 -0.316 nan 3.960 nan 0.000 0.254 42 G HA3 -0.316 nan 3.960 nan 0.000 0.254 42 G C 0.577 175.269 174.900 -0.347 0.000 0.981 42 G CA 0.541 45.410 45.100 -0.384 0.000 0.670 42 G HN 0.173 8.212 8.290 -0.391 0.017 0.528 43 E N 0.090 120.108 120.200 -0.304 0.000 2.333 43 E HA -0.217 nan 4.350 nan 0.000 0.198 43 E C 0.696 177.137 176.600 -0.265 0.000 1.007 43 E CA 2.066 58.325 56.400 -0.236 0.000 0.845 43 E CB -0.431 29.156 29.700 -0.188 0.000 0.766 43 E HN -0.438 7.692 8.360 -0.303 0.048 0.507 44 K N -2.967 117.181 120.400 -0.419 0.000 2.410 44 K HA 0.120 nan 4.320 nan 0.000 0.200 44 K C 0.429 176.853 176.600 -0.293 0.000 1.023 44 K CA -1.335 54.722 56.287 -0.382 0.000 1.149 44 K CB -0.249 31.915 32.500 -0.559 0.000 0.859 44 K HN -0.181 7.684 8.250 -0.558 0.051 0.514 45 G N -0.742 107.893 108.800 -0.275 0.000 2.175 45 G HA2 -0.289 nan 3.960 nan 0.000 0.244 45 G HA3 -0.289 nan 3.960 nan 0.000 0.244 45 G C -1.402 173.486 174.900 -0.020 0.000 0.982 45 G CA 0.479 45.525 45.100 -0.089 0.000 0.641 45 G HN -0.010 8.018 8.290 -0.321 0.070 0.527 46 F N -4.893 114.902 119.950 -0.258 0.000 2.693 46 F HA 0.472 nan 4.527 nan 0.000 0.309 46 F C -2.290 173.124 175.800 -0.643 0.000 1.129 46 F CA -2.842 54.917 58.000 -0.402 0.000 0.948 46 F CB 1.428 40.242 39.000 -0.311 0.000 1.315 46 F HN -1.003 6.746 8.300 -0.841 0.046 0.447 47 G N -1.326 106.894 108.800 -0.967 0.000 2.356 47 G HA2 -0.044 nan 3.960 nan 0.000 0.281 47 G HA3 -0.044 nan 3.960 nan 0.000 0.281 47 G C -1.674 172.664 174.900 -0.937 0.000 1.246 47 G CA 0.428 44.866 45.100 -1.103 0.000 0.889 47 G HN -0.498 7.240 8.290 -0.920 0.000 0.486 48 Y N -1.453 118.594 120.300 -0.422 0.000 2.448 48 Y HA -0.092 nan 4.550 nan 0.000 0.289 48 Y C 0.823 176.592 175.900 -0.219 0.000 1.114 48 Y CA -0.085 57.870 58.100 -0.242 0.000 1.235 48 Y CB 1.063 39.360 38.460 -0.273 0.000 1.045 48 Y HN 0.193 8.144 8.280 -0.548 0.000 0.554 49 K N 0.254 120.600 120.400 -0.090 0.000 2.491 49 K HA -0.384 nan 4.320 nan 0.000 0.279 49 K C 0.938 177.522 176.600 -0.026 0.000 1.026 49 K CA 2.124 58.368 56.287 -0.071 0.000 1.070 49 K CB -0.320 32.130 32.500 -0.083 0.000 0.887 49 K HN -0.463 7.690 8.250 -0.162 0.000 0.481 50 G N 6.021 114.819 108.800 -0.004 0.000 2.258 50 G HA2 -0.369 nan 3.960 nan 0.000 0.233 50 G HA3 -0.369 nan 3.960 nan 0.000 0.233 50 G C -0.414 174.523 174.900 0.062 0.000 1.006 50 G CA 0.139 45.254 45.100 0.024 0.000 0.620 50 G HN 0.894 9.174 8.290 -0.017 0.000 0.511 51 S N 1.470 117.229 115.700 0.097 0.000 2.641 51 S HA 0.324 nan 4.470 nan 0.000 0.261 51 S C -0.645 174.008 174.600 0.088 0.000 1.257 51 S CA 0.048 58.350 58.200 0.170 0.000 0.983 51 S CB 1.801 65.146 63.200 0.243 0.000 0.990 51 S HN -0.084 8.195 8.310 0.068 0.072 0.572 52 C N -4.099 115.268 119.300 0.111 0.000 3.044 52 C HA 0.861 nan 4.460 nan 0.000 0.315 52 C C -0.640 174.378 174.990 0.046 0.000 1.320 52 C CA -2.741 56.351 59.018 0.123 0.000 1.582 52 C CB 3.673 31.503 27.740 0.151 0.000 2.039 52 C HN 0.068 8.407 8.230 0.181 0.000 0.466 53 F N 1.385 121.385 119.950 0.082 0.000 2.413 53 F HA 0.086 nan 4.527 nan 0.000 0.359 53 F C 0.457 176.292 175.800 0.058 0.000 1.122 53 F CA -0.147 57.878 58.000 0.041 0.000 1.160 53 F CB -0.046 38.971 39.000 0.028 0.000 1.146 53 F HN 0.065 8.693 8.300 0.547 0.000 0.514 54 H N 2.363 121.487 119.070 0.091 0.000 2.551 54 H HA 0.013 nan 4.556 nan 0.000 0.266 54 H C -0.264 175.110 175.328 0.077 0.000 0.964 54 H CA 0.087 56.181 56.048 0.077 0.000 1.180 54 H CB 0.972 30.758 29.762 0.040 0.000 1.408 54 H HN -0.050 8.300 8.280 0.118 0.000 0.563 55 R N -0.853 119.483 120.500 -0.273 0.000 2.510 55 R HA 0.366 nan 4.340 nan 0.000 0.287 55 R C -2.893 173.349 176.300 -0.096 0.000 1.084 55 R CA -0.238 55.751 56.100 -0.185 0.000 0.934 55 R CB 3.339 33.438 30.300 -0.334 0.000 1.201 55 R HN -0.925 7.135 8.270 -0.276 0.044 0.431 56 I N 6.813 127.377 120.570 -0.010 0.000 2.478 56 I HA 0.615 nan 4.170 nan 0.000 0.287 56 I C -1.871 174.264 176.117 0.030 0.000 1.042 56 I CA -0.818 60.487 61.300 0.009 0.000 1.067 56 I CB 3.605 41.635 38.000 0.050 0.000 1.233 56 I HN 0.311 8.426 8.210 0.015 0.104 0.431 57 I N 6.587 127.180 120.570 0.039 0.000 2.382 57 I HA 0.404 nan 4.170 nan 0.000 0.285 57 I C -2.528 173.657 176.117 0.112 0.000 1.007 57 I CA -3.454 57.910 61.300 0.107 0.000 1.142 57 I CB 2.633 40.773 38.000 0.233 0.000 1.289 57 I HN 0.693 8.900 8.210 -0.005 0.000 0.453 58 P HA -0.140 nan 4.420 nan 0.000 0.265 58 P C -0.212 177.147 177.300 0.099 0.000 1.193 58 P CA 0.352 63.488 63.100 0.059 0.000 0.765 58 P CB -0.207 31.506 31.700 0.021 0.000 0.823 59 G N 2.710 111.572 108.800 0.104 0.000 2.184 59 G HA2 -0.342 nan 3.960 nan 0.000 0.264 59 G HA3 -0.342 nan 3.960 nan 0.000 0.264 59 G C -1.327 173.726 174.900 0.255 0.000 0.975 59 G CA 0.839 46.021 45.100 0.136 0.000 0.642 59 G HN 0.497 9.318 8.290 0.076 -0.486 0.536 60 F N 0.608 120.596 119.950 0.064 0.000 1.965 60 F HA 0.549 nan 4.527 nan 0.000 0.237 60 F C -2.346 173.493 175.800 0.063 0.000 1.132 60 F CA -0.215 57.837 58.000 0.086 0.000 1.272 60 F CB 2.144 41.188 39.000 0.073 0.000 1.657 60 F HN -0.422 7.961 8.300 0.234 0.058 0.525 61 M N -7.472 111.985 119.600 -0.237 0.000 3.015 61 M HA 0.277 nan 4.480 nan 0.000 0.272 61 M C -2.890 173.306 176.300 -0.173 0.000 1.085 61 M CA -0.535 54.595 55.300 -0.285 0.000 0.795 61 M CB 2.686 34.926 32.600 -0.600 0.000 1.632 61 M HN -0.285 7.959 8.290 -0.077 0.000 0.535 62 C N -0.270 119.009 119.300 -0.036 0.000 2.345 62 C HA 0.739 nan 4.460 nan 0.000 0.323 62 C C -1.384 173.674 174.990 0.113 0.000 1.276 62 C CA -1.271 57.772 59.018 0.041 0.000 1.543 62 C CB 0.564 28.327 27.740 0.039 0.000 2.211 62 C HN 0.503 8.753 8.230 0.034 0.000 0.493 63 Q N 4.917 124.710 119.800 -0.012 0.000 2.293 63 Q HA 0.764 nan 4.340 nan 0.000 0.261 63 Q C -1.541 174.286 176.000 -0.289 0.000 0.960 63 Q CA -1.375 54.325 55.803 -0.171 0.000 0.882 63 Q CB 3.044 31.596 28.738 -0.309 0.000 1.275 63 Q HN 0.746 8.980 8.270 -0.060 0.000 0.445 64 G N 1.729 110.129 108.800 -0.666 0.000 3.058 64 G HA2 0.524 nan 3.960 nan 0.000 0.282 64 G HA3 0.524 nan 3.960 nan 0.000 0.282 64 G C -1.670 172.815 174.900 -0.693 0.000 1.248 64 G CA -0.927 43.660 45.100 -0.856 0.000 0.822 64 G HN 0.497 8.265 8.290 -0.870 0.000 0.579 65 G N -2.407 106.177 108.800 -0.361 0.000 2.176 65 G HA2 -0.434 nan 3.960 nan 0.000 0.253 65 G HA3 -0.434 nan 3.960 nan 0.000 0.253 65 G C -1.035 173.992 174.900 0.211 0.000 0.979 65 G CA 0.542 45.805 45.100 0.273 0.000 0.641 65 G HN 0.362 8.389 8.290 -0.439 0.000 0.530 66 D N 1.481 121.871 120.400 -0.016 0.000 2.470 66 D HA 0.083 nan 4.640 nan 0.000 0.226 66 D C 0.266 176.410 176.300 -0.260 0.000 1.196 66 D CA -1.728 52.139 54.000 -0.222 0.000 0.979 66 D CB -1.310 39.277 40.800 -0.354 0.000 1.059 66 D HN -0.113 8.180 8.370 -0.024 0.063 0.515 67 F N 0.965 120.844 119.950 -0.119 0.000 2.780 67 F HA 0.168 nan 4.527 nan 0.000 0.299 67 F C -0.062 175.503 175.800 -0.391 0.000 1.146 67 F CA 0.190 58.077 58.000 -0.189 0.000 1.428 67 F CB -0.551 38.463 39.000 0.022 0.000 1.115 67 F HN -0.548 7.411 8.300 -0.518 0.030 0.583 68 T N -2.670 111.596 114.554 -0.480 0.000 2.953 68 T HA -0.010 nan 4.350 nan 0.000 0.247 68 T C 1.733 176.239 174.700 -0.323 0.000 1.029 68 T CA 1.327 63.250 62.100 -0.296 0.000 1.144 68 T CB 0.253 68.957 68.868 -0.272 0.000 0.870 68 T HN -0.535 7.443 8.240 -0.624 -0.113 0.446 69 R N -1.792 118.479 120.500 -0.383 0.000 2.307 69 R HA 0.224 nan 4.340 nan 0.000 0.200 69 R C -0.227 175.972 176.300 -0.169 0.000 0.893 69 R CA -1.251 54.725 56.100 -0.207 0.000 1.042 69 R CB 0.962 31.163 30.300 -0.165 0.000 1.059 69 R HN -0.090 8.278 8.270 -0.423 -0.353 0.530 70 H N -2.891 116.110 119.070 -0.116 0.000 3.179 70 H HA -0.267 nan 4.556 nan 0.000 0.250 70 H C -0.373 174.850 175.328 -0.175 0.000 1.142 70 H CA 1.478 57.462 56.048 -0.106 0.000 1.165 70 H CB -1.905 27.842 29.762 -0.025 0.000 1.253 70 H HN -0.290 7.958 8.280 -0.579 -0.315 0.325 71 N N -2.862 115.699 118.700 -0.232 0.000 2.143 71 N HA 0.038 nan 4.740 nan 0.000 0.229 71 N C 0.389 175.654 175.510 -0.409 0.000 1.294 71 N CA -0.543 52.375 53.050 -0.219 0.000 0.883 71 N CB 0.882 39.337 38.487 -0.053 0.000 1.148 71 N HN -0.403 7.908 8.380 -0.260 -0.086 0.511 72 G N -0.520 107.850 108.800 -0.718 0.000 2.195 72 G HA2 -0.255 nan 3.960 nan 0.000 0.224 72 G HA3 -0.255 nan 3.960 nan 0.000 0.224 72 G C 0.017 174.819 174.900 -0.164 0.000 0.990 72 G CA 0.408 45.266 45.100 -0.404 0.000 0.639 72 G HN 0.325 8.504 8.290 -0.697 -0.308 0.514 73 T N -2.443 112.012 114.554 -0.165 0.000 3.105 73 T HA 0.263 nan 4.350 nan 0.000 0.253 73 T C -0.107 174.519 174.700 -0.123 0.000 1.047 73 T CA -0.694 61.345 62.100 -0.102 0.000 0.944 73 T CB 0.468 69.292 68.868 -0.072 0.000 1.016 73 T HN -0.247 8.148 8.240 -0.202 -0.277 0.544 74 G N 1.172 109.861 108.800 -0.185 0.000 3.183 74 G HA2 0.432 nan 3.960 nan 0.000 0.247 74 G HA3 0.432 nan 3.960 nan 0.000 0.247 74 G C -1.533 173.199 174.900 -0.281 0.000 1.211 74 G CA -0.780 44.190 45.100 -0.217 0.000 0.835 74 G HN -0.588 7.874 8.290 -0.227 -0.308 0.604 75 G N -2.347 106.187 108.800 -0.442 0.000 2.662 75 G HA2 -0.175 nan 3.960 nan 0.000 0.686 75 G HA3 -0.175 nan 3.960 nan 0.000 0.686 75 G C -2.588 172.058 174.900 -0.423 0.000 1.271 75 G CA -0.472 44.207 45.100 -0.702 0.000 0.816 75 G HN -0.391 7.655 8.290 -0.407 0.000 0.608 76 K N -1.903 118.288 120.400 -0.348 0.000 2.556 76 K HA 0.519 nan 4.320 nan 0.000 0.274 76 K C -1.660 175.014 176.600 0.123 0.000 0.966 76 K CA -1.514 54.727 56.287 -0.076 0.000 0.865 76 K CB 3.736 36.147 32.500 -0.148 0.000 1.444 76 K HN -0.421 7.531 8.250 -0.496 0.000 0.433 77 S N -0.796 114.995 115.700 0.151 0.000 2.707 77 S HA 0.375 nan 4.470 nan 0.000 0.276 77 S C 1.616 176.258 174.600 0.070 0.000 1.179 77 S CA -0.507 57.774 58.200 0.135 0.000 0.992 77 S CB 2.398 65.705 63.200 0.179 0.000 1.030 77 S HN 0.262 8.648 8.310 0.128 0.000 0.554 78 I N -6.589 113.865 120.570 -0.194 0.000 3.444 78 I HA 0.036 nan 4.170 nan 0.000 0.287 78 I C -0.171 175.736 176.117 -0.350 0.000 1.302 78 I CA 1.897 63.066 61.300 -0.218 0.000 1.368 78 I CB -0.209 37.478 38.000 -0.523 0.000 1.048 78 I HN 0.538 8.886 8.210 -0.389 -0.371 0.487 79 Y N -1.690 118.579 120.300 -0.052 0.000 2.445 79 Y HA 0.180 nan 4.550 nan 0.000 0.247 79 Y C 0.079 175.976 175.900 -0.005 0.000 1.129 79 Y CA -1.145 56.916 58.100 -0.065 0.000 1.251 79 Y CB 1.311 39.675 38.460 -0.161 0.000 1.176 79 Y HN -0.619 7.428 8.280 -0.254 0.080 0.522 80 G N -1.247 107.625 108.800 0.120 0.000 2.320 80 G HA2 -0.134 nan 3.960 nan 0.000 0.274 80 G HA3 -0.134 nan 3.960 nan 0.000 0.274 80 G C -1.512 173.434 174.900 0.076 0.000 1.324 80 G CA -0.416 44.730 45.100 0.077 0.000 0.957 80 G HN -0.911 7.327 8.290 0.092 0.108 0.481 81 E N 0.281 120.511 120.200 0.050 0.000 2.086 81 E HA -0.295 nan 4.350 nan 0.000 0.200 81 E C -0.730 175.924 176.600 0.090 0.000 1.012 81 E CA 2.669 59.091 56.400 0.038 0.000 0.812 81 E CB 0.172 29.888 29.700 0.026 0.000 0.743 81 E HN 0.351 8.736 8.360 0.041 0.000 0.453 82 K N -6.874 113.613 120.400 0.145 0.000 2.548 82 K HA 0.308 nan 4.320 nan 0.000 0.282 82 K C -1.874 174.923 176.600 0.328 0.000 1.006 82 K CA -1.754 54.650 56.287 0.196 0.000 0.892 82 K CB 2.831 35.386 32.500 0.091 0.000 1.499 82 K HN -0.770 7.555 8.250 0.139 0.009 0.433 83 F N -4.771 115.226 119.950 0.078 0.000 2.662 83 F HA 0.414 nan 4.527 nan 0.000 0.312 83 F C -2.262 173.550 175.800 0.019 0.000 1.113 83 F CA -1.904 56.127 58.000 0.052 0.000 0.951 83 F CB 2.402 41.461 39.000 0.099 0.000 1.344 83 F HN 0.204 8.590 8.300 0.144 0.000 0.462 84 E N -1.624 118.618 120.200 0.071 0.000 2.438 84 E HA -0.199 nan 4.350 nan 0.000 0.261 84 E C -0.388 176.101 176.600 -0.184 0.000 1.103 84 E CA -0.117 56.255 56.400 -0.047 0.000 0.959 84 E CB 0.022 29.721 29.700 -0.001 0.000 0.958 84 E HN 0.147 8.635 8.360 0.214 0.000 0.447 85 D N 2.927 123.226 120.400 -0.169 0.000 2.338 85 D HA -0.070 nan 4.640 nan 0.000 0.255 85 D C -0.173 175.953 176.300 -0.290 0.000 1.237 85 D CA 1.005 54.847 54.000 -0.264 0.000 0.883 85 D CB 0.201 40.892 40.800 -0.181 0.000 1.087 85 D HN -0.055 8.631 8.370 -0.097 -0.374 0.485 86 E N 5.986 126.034 120.200 -0.253 0.000 2.058 86 E HA -0.371 nan 4.350 nan 0.000 0.194 86 E C -1.128 175.323 176.600 -0.248 0.000 0.997 86 E CA 2.379 58.679 56.400 -0.167 0.000 0.801 86 E CB 0.590 30.249 29.700 -0.067 0.000 0.746 86 E HN 0.623 8.843 8.360 -0.233 0.000 0.450 87 N N -6.869 111.565 118.700 -0.443 0.000 3.951 87 N HA -0.082 nan 4.740 nan 0.000 0.222 87 N C -1.840 173.281 175.510 -0.648 0.000 1.352 87 N CA -0.324 52.472 53.050 -0.423 0.000 0.852 87 N CB 0.633 39.027 38.487 -0.156 0.000 1.444 87 N HN -0.656 7.391 8.380 -0.555 0.000 0.473 88 F N -2.966 116.993 119.950 0.016 0.000 2.879 88 F HA 0.421 nan 4.527 nan 0.000 0.354 88 F C 0.084 175.886 175.800 0.003 0.000 1.291 88 F CA -1.787 56.223 58.000 0.016 0.000 1.238 88 F CB -0.517 38.498 39.000 0.025 0.000 1.005 88 F HN 0.325 8.629 8.300 0.006 0.000 0.508 89 I N 2.176 122.791 120.570 0.075 0.000 2.142 89 I HA -0.398 nan 4.170 nan 0.000 0.240 89 I C 0.282 176.413 176.117 0.023 0.000 1.078 89 I CA 4.733 66.055 61.300 0.037 0.000 1.343 89 I CB 0.272 38.268 38.000 -0.006 0.000 1.046 89 I HN 0.253 8.828 8.210 0.013 -0.358 0.405 90 L N -2.887 118.338 121.223 0.003 0.000 2.418 90 L HA -0.079 nan 4.340 nan 0.000 0.265 90 L C -1.240 175.608 176.870 -0.037 0.000 1.143 90 L CA 0.021 54.837 54.840 -0.041 0.000 0.809 90 L CB 0.336 42.357 42.059 -0.064 0.000 1.124 90 L HN -0.138 8.100 8.230 0.014 0.000 0.456 91 K N -1.305 119.055 120.400 -0.066 0.000 2.238 91 K HA 0.320 nan 4.320 nan 0.000 0.239 91 K C -0.677 175.845 176.600 -0.130 0.000 0.987 91 K CA -2.298 53.958 56.287 -0.053 0.000 0.857 91 K CB 2.537 35.046 32.500 0.015 0.000 1.154 91 K HN 0.012 8.220 8.250 -0.071 0.000 0.439 92 H N 2.009 121.084 119.070 0.007 0.000 3.014 92 H HA 0.146 nan 4.556 nan 0.000 0.266 92 H C 0.321 175.642 175.328 -0.012 0.000 1.455 92 H CA 0.033 56.073 56.048 -0.014 0.000 1.402 92 H CB -1.517 28.222 29.762 -0.038 0.000 1.626 92 H HN 0.443 9.173 8.280 0.178 -0.343 0.520 93 T N -1.502 113.084 114.554 0.054 0.000 3.100 93 T HA 0.120 nan 4.350 nan 0.000 0.253 93 T C -0.211 174.519 174.700 0.050 0.000 1.118 93 T CA 0.068 62.194 62.100 0.043 0.000 1.058 93 T CB 0.221 69.097 68.868 0.015 0.000 0.953 93 T HN -0.073 8.161 8.240 0.012 0.014 0.515 94 G N 0.706 109.542 108.800 0.059 0.000 2.323 94 G HA2 0.081 nan 3.960 nan 0.000 0.291 94 G HA3 0.081 nan 3.960 nan 0.000 0.291 94 G C -3.610 171.328 174.900 0.064 0.000 1.278 94 G CA -0.342 44.793 45.100 0.060 0.000 0.860 94 G HN -0.718 7.612 8.290 0.066 0.000 0.504 95 P HA -0.020 nan 4.420 nan 0.000 0.268 95 P C -0.545 176.782 177.300 0.045 0.000 1.205 95 P CA 0.178 63.313 63.100 0.058 0.000 0.771 95 P CB -0.309 31.422 31.700 0.051 0.000 0.858 96 G N 2.092 110.921 108.800 0.047 0.000 2.213 96 G HA2 -0.393 nan 3.960 nan 0.000 0.236 96 G HA3 -0.393 nan 3.960 nan 0.000 0.236 96 G C -0.281 174.622 174.900 0.005 0.000 0.991 96 G CA -0.108 45.014 45.100 0.037 0.000 0.629 96 G HN 0.761 9.087 8.290 0.060 0.000 0.517 97 I N 2.705 123.267 120.570 -0.014 0.000 2.618 97 I HA 0.018 nan 4.170 nan 0.000 0.284 97 I C -1.473 174.506 176.117 -0.230 0.000 1.146 97 I CA -0.458 60.781 61.300 -0.102 0.000 1.425 97 I CB -0.854 37.114 38.000 -0.052 0.000 1.383 97 I HN -0.739 7.416 8.210 0.021 0.068 0.562 98 L N 9.022 129.957 121.223 -0.480 0.000 2.272 98 L HA 0.572 nan 4.340 nan 0.000 0.289 98 L C -2.112 174.121 176.870 -1.061 0.000 1.032 98 L CA -1.119 53.232 54.840 -0.813 0.000 0.810 98 L CB 1.761 43.093 42.059 -1.212 0.000 1.205 98 L HN 0.320 8.161 8.230 -0.484 0.099 0.422 99 S N 4.959 120.136 115.700 -0.872 0.000 2.595 99 S HA 0.722 nan 4.470 nan 0.000 0.281 99 S C -1.831 172.674 174.600 -0.159 0.000 1.117 99 S CA -2.021 55.814 58.200 -0.608 0.000 0.873 99 S CB 2.587 65.258 63.200 -0.881 0.000 1.108 99 S HN 0.505 8.323 8.310 -0.819 0.000 0.477 100 M N 2.649 122.417 119.600 0.281 0.000 2.180 100 M HA 0.282 nan 4.480 nan 0.000 0.358 100 M C -0.713 175.935 176.300 0.579 0.000 1.233 100 M CA -2.449 53.098 55.300 0.412 0.000 1.114 100 M CB -0.201 32.559 32.600 0.266 0.000 1.594 100 M HN 0.189 8.666 8.290 0.313 0.000 0.467 101 A N 3.919 127.078 122.820 0.565 0.000 2.304 101 A HA 0.088 nan 4.320 nan 0.000 0.271 101 A C -2.595 175.221 177.584 0.386 0.000 1.091 101 A CA -0.077 52.282 52.037 0.537 0.000 0.812 101 A CB 0.874 20.082 19.000 0.347 0.000 1.056 101 A HN 0.209 8.542 8.150 0.483 0.106 0.489 102 N N -2.963 115.941 118.700 0.339 0.000 3.277 102 N HA 0.172 nan 4.740 nan 0.000 0.278 102 N C -1.772 173.825 175.510 0.145 0.000 1.544 102 N CA -0.232 52.925 53.050 0.178 0.000 0.869 102 N CB 2.137 40.679 38.487 0.092 0.000 1.584 102 N HN -0.568 8.047 8.380 0.391 0.000 0.564 103 A N -1.421 121.448 122.820 0.082 0.000 2.956 103 A HA 0.372 nan 4.320 nan 0.000 0.294 103 A C -0.999 176.613 177.584 0.046 0.000 0.993 103 A CA -0.500 51.578 52.037 0.068 0.000 1.032 103 A CB 0.150 19.178 19.000 0.048 0.000 1.129 103 A HN 0.365 8.549 8.150 0.056 0.000 0.505 104 G N 0.102 108.926 108.800 0.040 0.000 2.525 104 G HA2 -0.190 nan 3.960 nan 0.000 0.685 104 G HA3 -0.190 nan 3.960 nan 0.000 0.685 104 G C -3.247 171.655 174.900 0.005 0.000 1.290 104 G CA -0.615 44.496 45.100 0.019 0.000 0.915 104 G HN -0.377 8.191 8.290 0.049 -0.247 0.548 105 P HA -0.189 nan 4.420 nan 0.000 0.268 105 P C -0.717 176.590 177.300 0.012 0.000 1.204 105 P CA -0.136 62.978 63.100 0.024 0.000 0.768 105 P CB -0.220 31.501 31.700 0.035 0.000 0.842 106 N N 0.744 119.442 118.700 -0.003 0.000 2.740 106 N HA -0.413 nan 4.740 nan 0.000 0.248 106 N C -0.430 175.054 175.510 -0.044 0.000 1.062 106 N CA 1.670 54.696 53.050 -0.040 0.000 0.704 106 N CB -1.048 37.434 38.487 -0.010 0.000 0.968 106 N HN 0.346 9.196 8.380 0.013 -0.462 0.547 107 T N -7.217 107.306 114.554 -0.052 0.000 3.415 107 T HA 0.197 nan 4.350 nan 0.000 0.282 107 T C -0.050 174.621 174.700 -0.049 0.000 1.007 107 T CA -1.934 60.151 62.100 -0.025 0.000 0.958 107 T CB 0.185 69.057 68.868 0.007 0.000 1.171 107 T HN -0.621 7.588 8.240 -0.050 0.000 0.500 108 N N 2.177 120.759 118.700 -0.196 0.000 2.479 108 N HA -0.015 nan 4.740 nan 0.000 0.257 108 N C -0.463 175.043 175.510 -0.007 0.000 1.232 108 N CA 1.821 54.708 53.050 -0.271 0.000 0.920 108 N CB 1.246 39.161 38.487 -0.952 0.000 1.105 108 N HN -0.550 7.660 8.380 -0.282 0.000 0.444 109 G N 0.694 109.592 108.800 0.163 0.000 3.009 109 G HA2 0.296 nan 3.960 nan 0.000 0.183 109 G HA3 0.296 nan 3.960 nan 0.000 0.183 109 G C -1.657 173.440 174.900 0.329 0.000 1.613 109 G CA 0.582 45.839 45.100 0.261 0.000 0.910 109 G HN 0.479 8.855 8.290 0.143 0.000 0.785 110 S N -0.874 114.978 115.700 0.252 0.000 2.593 110 S HA 0.029 nan 4.470 nan 0.000 0.235 110 S C 0.356 175.293 174.600 0.562 0.000 1.059 110 S CA 0.340 58.779 58.200 0.398 0.000 0.953 110 S CB 1.673 65.053 63.200 0.300 0.000 0.897 110 S HN -0.004 8.395 8.310 0.148 0.000 0.507 111 Q N 1.199 121.212 119.800 0.356 0.000 2.332 111 Q HA 0.092 nan 4.340 nan 0.000 0.263 111 Q C -1.134 175.132 176.000 0.445 0.000 0.979 111 Q CA 0.545 56.537 55.803 0.315 0.000 0.885 111 Q CB 0.880 29.723 28.738 0.175 0.000 1.218 111 Q HN -0.395 8.014 8.270 0.232 0.000 0.405 112 F N -1.190 118.948 119.950 0.313 0.000 2.726 112 F HA 1.025 nan 4.527 nan 0.000 0.324 112 F C -2.515 173.500 175.800 0.359 0.000 1.140 112 F CA -2.723 55.480 58.000 0.338 0.000 0.964 112 F CB 3.504 42.732 39.000 0.380 0.000 1.399 112 F HN 0.074 8.198 8.300 -0.293 0.000 0.491 113 F N -6.108 113.953 119.950 0.185 0.000 2.619 113 F HA 0.802 nan 4.527 nan 0.000 0.308 113 F C -2.469 173.404 175.800 0.121 0.000 1.097 113 F CA -1.875 56.141 58.000 0.027 0.000 0.953 113 F CB 3.306 42.235 39.000 -0.118 0.000 1.287 113 F HN 0.533 8.966 8.300 0.222 0.000 0.446 114 I N 0.413 121.192 120.570 0.348 0.000 2.330 114 I HA 0.410 nan 4.170 nan 0.000 0.289 114 I C -0.533 175.698 176.117 0.191 0.000 1.001 114 I CA -1.683 59.754 61.300 0.230 0.000 1.193 114 I CB 1.251 39.436 38.000 0.308 0.000 1.345 114 I HN 0.529 8.945 8.210 0.344 0.000 0.461 115 C N 9.796 129.197 119.300 0.168 0.000 2.632 115 C HA 0.020 nan 4.460 nan 0.000 0.415 115 C C 1.345 176.393 174.990 0.097 0.000 1.332 115 C CA 1.153 60.258 59.018 0.144 0.000 1.874 115 C CB -0.945 26.892 27.740 0.161 0.000 2.596 115 C HN 0.735 9.029 8.230 0.106 0.000 0.590 116 T N 1.419 116.025 114.554 0.087 0.000 3.069 116 T HA 0.194 nan 4.350 nan 0.000 0.252 116 T C -0.819 173.943 174.700 0.103 0.000 1.053 116 T CA -0.094 62.056 62.100 0.082 0.000 0.964 116 T CB 0.070 68.978 68.868 0.068 0.000 1.005 116 T HN 0.585 8.752 8.240 0.075 0.118 0.532 117 A N 1.336 124.236 122.820 0.133 0.000 2.593 117 A HA 0.270 nan 4.320 nan 0.000 0.290 117 A C -2.727 174.934 177.584 0.128 0.000 1.126 117 A CA -1.080 51.044 52.037 0.145 0.000 0.695 117 A CB 2.069 21.196 19.000 0.212 0.000 1.290 117 A HN -0.771 7.399 8.150 0.141 0.064 0.414 118 K N -1.172 119.297 120.400 0.114 0.000 2.339 118 K HA -0.016 nan 4.320 nan 0.000 0.286 118 K C -0.587 176.021 176.600 0.012 0.000 1.050 118 K CA 0.387 56.722 56.287 0.080 0.000 0.956 118 K CB 0.140 32.693 32.500 0.089 0.000 0.990 118 K HN 0.174 8.499 8.250 0.125 0.000 0.475 119 T N 3.136 117.598 114.554 -0.152 0.000 3.377 119 T HA 0.328 nan 4.350 nan 0.000 0.270 119 T C 0.677 174.946 174.700 -0.718 0.000 1.586 119 T CA -1.731 59.908 62.100 -0.769 0.000 1.487 119 T CB -0.883 67.588 68.868 -0.662 0.000 0.994 119 T HN 0.410 8.633 8.240 -0.028 0.000 0.689 120 E N 2.444 122.502 120.200 -0.236 0.000 2.338 120 E HA -0.243 nan 4.350 nan 0.000 0.197 120 E C 1.050 177.646 176.600 -0.008 0.000 1.007 120 E CA 2.443 58.818 56.400 -0.043 0.000 0.849 120 E CB -0.681 29.074 29.700 0.091 0.000 0.774 120 E HN 0.474 8.804 8.360 -0.051 0.000 0.506 121 W N -1.868 119.438 121.300 0.010 0.000 2.468 121 W HA -0.172 nan 4.660 nan 0.000 0.262 121 W C 0.672 177.189 176.519 -0.002 0.000 1.241 121 W CA 0.777 58.117 57.345 -0.008 0.000 1.232 121 W CB -0.772 28.665 29.460 -0.039 0.000 1.124 121 W HN -0.442 8.011 8.180 0.454 0.000 0.597 122 L N -1.737 119.187 121.223 -0.498 0.000 2.509 122 L HA -0.075 nan 4.340 nan 0.000 0.222 122 L C -0.114 176.717 176.870 -0.065 0.000 1.123 122 L CA 0.097 54.747 54.840 -0.316 0.000 0.856 122 L CB -0.472 41.182 42.059 -0.675 0.000 0.985 122 L HN -0.340 7.332 8.230 -0.850 0.048 0.456 123 D N -0.051 120.368 120.400 0.031 0.000 2.493 123 D HA -0.183 nan 4.640 nan 0.000 0.240 123 D C 0.845 177.142 176.300 -0.004 0.000 1.142 123 D CA 2.413 56.518 54.000 0.175 0.000 0.872 123 D CB -0.017 40.866 40.800 0.138 0.000 1.173 123 D HN -0.512 7.676 8.370 -0.035 0.161 0.467 124 G N 2.754 111.472 108.800 -0.136 0.000 2.195 124 G HA2 -0.454 nan 3.960 nan 0.000 0.246 124 G HA3 -0.454 nan 3.960 nan 0.000 0.246 124 G C 0.016 174.326 174.900 -0.984 0.000 0.984 124 G CA 1.279 46.017 45.100 -0.604 0.000 0.633 124 G HN 0.685 8.992 8.290 0.029 0.000 0.525 125 K N -1.586 118.544 120.400 -0.449 0.000 2.425 125 K HA 0.178 nan 4.320 nan 0.000 0.201 125 K C -0.659 175.772 176.600 -0.281 0.000 1.128 125 K CA 0.194 56.267 56.287 -0.357 0.000 1.000 125 K CB 1.793 34.203 32.500 -0.150 0.000 0.961 125 K HN -0.473 7.611 8.250 -0.148 0.077 0.555 126 H N -1.153 118.101 119.070 0.306 0.000 2.589 126 H HA 0.142 nan 4.556 nan 0.000 0.351 126 H C -1.533 174.122 175.328 0.545 0.000 1.074 126 H CA -0.799 55.527 56.048 0.463 0.000 1.203 126 H CB 2.745 32.817 29.762 0.517 0.000 1.558 126 H HN -0.665 7.790 8.280 0.292 0.000 0.522 127 V N 4.527 124.704 119.914 0.439 0.000 2.439 127 V HA -0.060 nan 4.120 nan 0.000 0.271 127 V C -0.700 175.519 176.094 0.208 0.000 1.040 127 V CA 0.090 62.533 62.300 0.239 0.000 1.002 127 V CB -0.022 31.809 31.823 0.014 0.000 1.000 127 V HN 0.496 8.893 8.190 0.344 0.000 0.477 128 V N 7.305 127.257 119.914 0.064 0.000 2.530 128 V HA 0.274 nan 4.120 nan 0.000 0.282 128 V C -0.260 175.897 176.094 0.105 0.000 1.048 128 V CA 0.790 63.039 62.300 -0.085 0.000 0.997 128 V CB -0.163 31.518 31.823 -0.237 0.000 0.987 128 V HN 0.486 8.721 8.190 0.075 0.000 0.477 129 F N 1.357 121.252 119.950 -0.092 0.000 2.974 129 F HA 0.508 nan 4.527 nan 0.000 0.357 129 F C -1.817 173.798 175.800 -0.307 0.000 1.114 129 F CA -1.160 56.796 58.000 -0.073 0.000 1.099 129 F CB 2.703 41.627 39.000 -0.126 0.000 1.205 129 F HN 0.624 8.580 8.300 -0.572 0.000 0.535 130 G N -1.791 106.432 108.800 -0.962 0.000 2.606 130 G HA2 0.424 nan 3.960 nan 0.000 0.300 130 G HA3 0.424 nan 3.960 nan 0.000 0.300 130 G C -3.048 171.345 174.900 -0.846 0.000 1.360 130 G CA 0.262 44.627 45.100 -1.225 0.000 0.783 130 G HN -0.688 7.067 8.290 -0.892 0.000 0.484 131 K N -1.932 118.093 120.400 -0.626 0.000 2.557 131 K HA 0.517 nan 4.320 nan 0.000 0.261 131 K C -1.368 175.203 176.600 -0.049 0.000 0.932 131 K CA -1.012 55.150 56.287 -0.208 0.000 0.829 131 K CB 4.651 37.151 32.500 0.001 0.000 1.358 131 K HN 0.334 8.176 8.250 -0.681 0.000 0.430 132 V N 6.281 126.216 119.914 0.036 0.000 2.557 132 V HA -0.211 nan 4.120 nan 0.000 0.301 132 V C -0.666 175.383 176.094 -0.074 0.000 1.026 132 V CA 1.919 64.186 62.300 -0.055 0.000 1.137 132 V CB -1.000 30.788 31.823 -0.058 0.000 0.917 132 V HN 0.518 8.625 8.190 0.045 0.109 0.484 133 K N 7.916 128.243 120.400 -0.122 0.000 2.157 133 K HA 0.071 nan 4.320 nan 0.000 0.207 133 K C 0.320 176.871 176.600 -0.082 0.000 1.030 133 K CA 0.589 56.831 56.287 -0.074 0.000 0.965 133 K CB 1.727 34.188 32.500 -0.064 0.000 0.877 133 K HN 0.631 8.647 8.250 -0.216 0.104 0.460 134 E N -2.003 118.125 120.200 -0.120 0.000 2.277 134 E HA 0.191 nan 4.350 nan 0.000 0.266 134 E C -0.912 175.611 176.600 -0.128 0.000 0.901 134 E CA -0.496 55.847 56.400 -0.095 0.000 0.782 134 E CB 2.245 31.902 29.700 -0.072 0.000 1.228 134 E HN -0.249 8.014 8.360 -0.162 0.000 0.424 135 G N 2.143 110.891 108.800 -0.086 0.000 2.141 135 G HA2 -0.307 nan 3.960 nan 0.000 0.195 135 G HA3 -0.307 nan 3.960 nan 0.000 0.195 135 G C 0.117 174.977 174.900 -0.068 0.000 1.012 135 G CA 0.422 45.476 45.100 -0.077 0.000 0.696 135 G HN 0.532 8.784 8.290 -0.063 0.000 0.508 136 M N 0.175 119.742 119.600 -0.053 0.000 2.213 136 M HA -0.230 nan 4.480 nan 0.000 0.263 136 M C 0.249 176.540 176.300 -0.016 0.000 1.062 136 M CA 1.152 56.434 55.300 -0.031 0.000 1.105 136 M CB -0.702 31.887 32.600 -0.019 0.000 1.385 136 M HN 0.099 8.358 8.290 -0.051 0.000 0.417 137 N N -1.572 117.118 118.700 -0.016 0.000 2.223 137 N HA -0.277 nan 4.740 nan 0.000 0.185 137 N C 2.117 177.626 175.510 -0.003 0.000 1.016 137 N CA 3.005 56.050 53.050 -0.008 0.000 0.863 137 N CB -1.414 37.069 38.487 -0.007 0.000 0.983 137 N HN 0.466 8.824 8.380 -0.020 0.010 0.429 138 I N -0.303 120.266 120.570 -0.003 0.000 2.353 138 I HA -0.249 nan 4.170 nan 0.000 0.248 138 I C 1.730 177.852 176.117 0.009 0.000 1.119 138 I CA 2.277 63.584 61.300 0.012 0.000 1.417 138 I CB -1.111 36.899 38.000 0.017 0.000 1.078 138 I HN -0.333 7.733 8.210 -0.013 0.136 0.421 139 V N 0.703 120.615 119.914 -0.003 0.000 2.358 139 V HA -0.486 nan 4.120 nan 0.000 0.246 139 V C 2.169 178.258 176.094 -0.008 0.000 1.047 139 V CA 4.880 67.176 62.300 -0.006 0.000 1.035 139 V CB -1.053 30.780 31.823 0.017 0.000 0.658 139 V HN -0.464 7.637 8.190 -0.010 0.083 0.452 140 E N -1.044 119.153 120.200 -0.005 0.000 2.110 140 E HA -0.410 nan 4.350 nan 0.000 0.193 140 E C 2.253 178.834 176.600 -0.032 0.000 0.988 140 E CA 3.023 59.415 56.400 -0.014 0.000 0.804 140 E CB -0.307 29.387 29.700 -0.010 0.000 0.745 140 E HN 0.093 8.451 8.360 -0.003 0.000 0.458 141 A N -1.108 121.703 122.820 -0.016 0.000 1.877 141 A HA -0.239 nan 4.320 nan 0.000 0.216 141 A C 2.429 180.011 177.584 -0.002 0.000 1.186 141 A CA 2.764 54.792 52.037 -0.015 0.000 0.620 141 A CB -0.641 18.386 19.000 0.045 0.000 0.822 141 A HN -0.230 7.841 8.150 -0.003 0.077 0.443 142 M N -1.142 118.496 119.600 0.062 0.000 2.106 142 M HA -0.509 nan 4.480 nan 0.000 0.259 142 M C 2.377 178.718 176.300 0.069 0.000 1.068 142 M CA 4.097 59.480 55.300 0.138 0.000 1.100 142 M CB -0.265 32.321 32.600 -0.023 0.000 1.351 142 M HN 0.003 8.243 8.290 0.035 0.071 0.404 143 E N -1.349 118.834 120.200 -0.029 0.000 2.147 143 E HA -0.415 nan 4.350 nan 0.000 0.199 143 E C 2.500 179.027 176.600 -0.121 0.000 1.005 143 E CA 3.181 59.552 56.400 -0.047 0.000 0.810 143 E CB -0.722 28.953 29.700 -0.042 0.000 0.736 143 E HN -0.260 8.083 8.360 -0.028 0.000 0.460 144 R N -3.030 117.289 120.500 -0.302 0.000 2.357 144 R HA -0.189 nan 4.340 nan 0.000 0.202 144 R C 2.075 178.016 176.300 -0.599 0.000 1.047 144 R CA 1.801 57.624 56.100 -0.460 0.000 1.034 144 R CB -0.210 29.746 30.300 -0.574 0.000 0.875 144 R HN -0.643 7.403 8.270 -0.309 0.039 0.473 145 F N -2.681 117.270 119.950 0.001 0.000 2.641 145 F HA 0.116 nan 4.527 nan 0.000 0.302 145 F C -0.437 175.370 175.800 0.013 0.000 1.098 145 F CA -0.813 57.192 58.000 0.008 0.000 1.318 145 F CB -0.722 38.282 39.000 0.007 0.000 1.035 145 F HN -0.232 7.882 8.300 -0.205 0.063 0.551 146 G N -0.559 108.295 108.800 0.090 0.000 2.582 146 G HA2 0.401 nan 3.960 nan 0.000 0.232 146 G HA3 0.401 nan 3.960 nan 0.000 0.232 146 G C -1.881 173.054 174.900 0.058 0.000 1.458 146 G CA -1.041 44.103 45.100 0.075 0.000 1.062 146 G HN -0.160 8.068 8.290 0.012 0.069 0.566 147 S N -3.681 112.048 115.700 0.048 0.000 2.633 147 S HA 0.124 nan 4.470 nan 0.000 0.271 147 S C 0.916 175.540 174.600 0.039 0.000 1.112 147 S CA -0.542 57.682 58.200 0.039 0.000 0.828 147 S CB 1.577 64.802 63.200 0.042 0.000 1.086 147 S HN -0.345 7.996 8.310 0.051 0.000 0.461 148 R N 1.471 121.988 120.500 0.029 0.000 2.139 148 R HA -0.244 nan 4.340 nan 0.000 0.243 148 R C -0.457 175.863 176.300 0.032 0.000 1.145 148 R CA 2.742 58.857 56.100 0.025 0.000 0.976 148 R CB -0.522 29.783 30.300 0.008 0.000 0.866 148 R HN 0.771 9.054 8.270 0.022 0.000 0.449 149 N N -5.975 112.745 118.700 0.033 0.000 2.280 149 N HA 0.015 nan 4.740 nan 0.000 0.192 149 N C 0.265 175.802 175.510 0.045 0.000 1.109 149 N CA -0.592 52.479 53.050 0.035 0.000 0.855 149 N CB -0.281 38.223 38.487 0.029 0.000 0.974 149 N HN -0.448 7.911 8.380 0.032 0.040 0.482 150 G N -0.321 108.508 108.800 0.049 0.000 2.213 150 G HA2 -0.402 nan 3.960 nan 0.000 0.236 150 G HA3 -0.402 nan 3.960 nan 0.000 0.236 150 G C -0.467 174.463 174.900 0.049 0.000 0.991 150 G CA 0.023 45.148 45.100 0.043 0.000 0.629 150 G HN 0.018 8.163 8.290 0.050 0.175 0.517 151 K N 3.472 123.905 120.400 0.056 0.000 2.448 151 K HA -0.031 nan 4.320 nan 0.000 0.278 151 K C -0.489 176.158 176.600 0.078 0.000 1.009 151 K CA 0.600 56.926 56.287 0.065 0.000 0.995 151 K CB 0.597 33.131 32.500 0.057 0.000 0.917 151 K HN -0.492 8.025 8.250 0.051 -0.237 0.481 152 T N -0.853 113.754 114.554 0.090 0.000 2.874 152 T HA 0.301 nan 4.350 nan 0.000 0.281 152 T C 0.043 174.808 174.700 0.109 0.000 0.994 152 T CA -1.396 60.772 62.100 0.114 0.000 1.015 152 T CB 0.851 69.785 68.868 0.110 0.000 1.028 152 T HN 0.326 8.618 8.240 0.087 0.000 0.523 153 S N 0.279 116.072 115.700 0.155 0.000 2.483 153 S HA -0.073 nan 4.470 nan 0.000 0.221 153 S C -0.268 174.367 174.600 0.059 0.000 1.030 153 S CA 1.468 59.752 58.200 0.141 0.000 0.925 153 S CB 0.762 64.112 63.200 0.252 0.000 0.795 153 S HN 0.412 8.862 8.310 0.232 0.000 0.511 154 K N -0.682 119.699 120.400 -0.032 0.000 2.409 154 K HA 0.409 nan 4.320 nan 0.000 0.252 154 K C -2.010 174.524 176.600 -0.111 0.000 1.036 154 K CA -1.912 54.279 56.287 -0.159 0.000 0.871 154 K CB 2.751 34.973 32.500 -0.463 0.000 1.374 154 K HN -0.764 7.490 8.250 0.007 0.000 0.459 155 K N 3.176 123.520 120.400 -0.094 0.000 2.273 155 K HA 0.067 nan 4.320 nan 0.000 0.287 155 K C -0.868 175.708 176.600 -0.040 0.000 1.089 155 K CA -0.629 55.638 56.287 -0.032 0.000 0.909 155 K CB 0.372 32.860 32.500 -0.020 0.000 1.123 155 K HN 0.153 8.656 8.250 -0.111 -0.320 0.473 156 I N 8.221 128.802 120.570 0.018 0.000 2.322 156 I HA 0.314 nan 4.170 nan 0.000 0.292 156 I C -0.927 175.303 176.117 0.190 0.000 1.060 156 I CA -1.562 59.772 61.300 0.056 0.000 1.309 156 I CB -1.497 36.550 38.000 0.079 0.000 1.415 156 I HN 0.184 8.430 8.210 0.059 0.000 0.492 157 T N 9.293 123.934 114.554 0.146 0.000 2.908 157 T HA 0.654 nan 4.350 nan 0.000 0.290 157 T C -1.159 173.640 174.700 0.164 0.000 1.034 157 T CA -0.908 61.285 62.100 0.155 0.000 1.010 157 T CB 3.295 72.205 68.868 0.071 0.000 1.068 157 T HN 0.990 9.281 8.240 0.086 0.000 0.481 158 I N 4.038 124.673 120.570 0.109 0.000 2.294 158 I HA 0.160 nan 4.170 nan 0.000 0.295 158 I C -0.666 175.462 176.117 0.019 0.000 1.098 158 I CA -0.258 61.050 61.300 0.015 0.000 1.277 158 I CB -0.796 37.044 38.000 -0.266 0.000 1.434 158 I HN 0.679 8.935 8.210 0.076 0.000 0.498 159 A N 9.974 132.833 122.820 0.064 0.000 1.855 159 A HA -0.200 nan 4.320 nan 0.000 0.215 159 A C -0.438 177.181 177.584 0.058 0.000 1.191 159 A CA 2.471 54.543 52.037 0.059 0.000 0.613 159 A CB 0.210 19.256 19.000 0.075 0.000 0.829 159 A HN 0.770 8.978 8.150 0.096 0.000 0.442 160 D N -5.013 115.445 120.400 0.097 0.000 2.570 160 D HA 0.264 nan 4.640 nan 0.000 0.244 160 D C -2.570 173.781 176.300 0.085 0.000 1.178 160 D CA -0.871 53.194 54.000 0.109 0.000 0.881 160 D CB 3.187 44.105 40.800 0.197 0.000 1.453 160 D HN -0.690 7.760 8.370 0.133 0.000 0.447 161 C N -2.982 116.275 119.300 -0.072 0.000 3.284 161 C HA 1.015 nan 4.460 nan 0.000 0.338 161 C C -1.878 172.791 174.990 -0.534 0.000 1.237 161 C CA -3.203 55.578 59.018 -0.396 0.000 1.276 161 C CB 3.957 31.635 27.740 -0.103 0.000 1.601 161 C HN 0.312 8.522 8.230 -0.033 0.000 0.494 162 G N -1.498 106.741 108.800 -0.934 0.000 2.340 162 G HA2 0.168 nan 3.960 nan 0.000 0.299 162 G HA3 0.168 nan 3.960 nan 0.000 0.299 162 G C -3.636 171.085 174.900 -0.297 0.000 1.291 162 G CA 0.584 45.429 45.100 -0.424 0.000 0.841 162 G HN -0.287 7.197 8.290 -1.343 0.000 0.500 163 Q N -0.537 119.267 119.800 0.007 0.000 2.230 163 Q HA 0.594 nan 4.340 nan 0.000 0.253 163 Q C -0.597 175.544 176.000 0.235 0.000 0.919 163 Q CA -1.301 54.560 55.803 0.097 0.000 0.908 163 Q CB 1.602 30.368 28.738 0.045 0.000 1.245 163 Q HN -0.111 8.181 8.270 0.038 0.000 0.437 164 L N 5.422 126.787 121.223 0.236 0.000 2.286 164 L HA 0.200 nan 4.340 nan 0.000 0.203 164 L C -0.222 176.709 176.870 0.103 0.000 1.068 164 L CA 1.162 56.117 54.840 0.192 0.000 0.811 164 L CB 1.613 43.777 42.059 0.175 0.000 0.989 164 L HN 0.836 9.181 8.230 0.192 0.000 0.467 165 E N 0.000 120.253 120.200 0.088 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.435 56.400 0.059 0.000 0.976 165 E CB 0.000 29.729 29.700 0.048 0.000 0.812 165 E HN 0.000 8.421 8.360 0.102 0.000 0.440