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 1vlw_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHMKMEELFK KHKIVAVLRA NSVEEAKEKA LAVFEGGVHL IEITFTVPDA DATA SEQUENCE DTVIKELSFL KEKGAIIGAG TVTSVEQCRK AVESGAEFIV SPHLDEEISQ DATA SEQUENCE FCKEKGVFYM PGVMTPTELV KAMKLGHTIL KLFPGEVVGP QFVKAMKGPF DATA SEQUENCE PNVKFVPTGG VNLDNVcEWF KAGVLAVGVG SALVKGTPDE VREKAKAFVE DATA SEQUENCE KIRGc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.404 175.328 0.126 0.000 0.993 -1 H CA 0.000 56.122 56.048 0.123 0.000 1.023 -1 H CB 0.000 29.833 29.762 0.118 0.000 1.292 0 H N 1.255 120.377 119.070 0.087 0.000 2.256 0 H HA -0.022 4.534 4.556 -0.001 0.000 0.299 0 H C 2.186 177.466 175.328 -0.080 0.000 1.071 0 H CA 2.234 58.318 56.048 0.059 0.000 1.280 0 H CB -0.209 29.649 29.762 0.160 0.000 1.370 0 H HN 0.521 nan 8.280 nan 0.000 0.490 1 M N 0.681 120.419 119.600 0.229 0.000 2.229 1 M HA -0.186 4.294 4.480 -0.001 0.000 0.264 1 M C 2.575 178.897 176.300 0.036 0.000 1.063 1 M CA 1.555 56.933 55.300 0.130 0.000 1.114 1 M CB -0.067 32.570 32.600 0.062 0.000 1.387 1 M HN 0.107 nan 8.290 nan 0.000 0.420 2 K N 0.488 120.901 120.400 0.021 0.000 2.009 2 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 2 K C 1.705 178.281 176.600 -0.040 0.000 1.049 2 K CA 1.972 58.258 56.287 -0.001 0.000 0.929 2 K CB -0.769 31.742 32.500 0.018 0.000 0.714 2 K HN 0.491 nan 8.250 nan 0.000 0.440 3 M N 1.364 120.892 119.600 -0.119 0.000 2.159 3 M HA 0.009 4.489 4.480 -0.001 0.000 0.263 3 M C 2.200 178.378 176.300 -0.205 0.000 1.063 3 M CA 2.105 57.269 55.300 -0.228 0.000 1.110 3 M CB -0.499 31.734 32.600 -0.612 0.000 1.374 3 M HN 0.572 nan 8.290 nan 0.000 0.411 4 E N -0.586 119.454 120.200 -0.267 0.000 2.051 4 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 4 E C 1.651 178.247 176.600 -0.007 0.000 0.991 4 E CA 1.216 57.526 56.400 -0.149 0.000 0.799 4 E CB 0.067 29.750 29.700 -0.028 0.000 0.748 4 E HN 0.388 nan 8.360 nan 0.000 0.449 5 E N 0.481 120.673 120.200 -0.013 0.000 2.204 5 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 5 E C 2.216 178.791 176.600 -0.041 0.000 0.989 5 E CA 0.436 56.825 56.400 -0.018 0.000 0.824 5 E CB -0.107 29.577 29.700 -0.026 0.000 0.756 5 E HN 0.394 nan 8.360 nan 0.000 0.477 6 L N -0.480 120.728 121.223 -0.025 0.000 2.017 6 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 6 L C 2.332 179.160 176.870 -0.069 0.000 1.073 6 L CA 1.102 55.911 54.840 -0.052 0.000 0.745 6 L CB -0.398 41.651 42.059 -0.016 0.000 0.894 6 L HN 0.063 nan 8.230 nan 0.000 0.432 7 F N 0.183 120.066 119.950 -0.111 0.000 2.134 7 F HA -0.228 4.299 4.527 -0.001 0.000 0.299 7 F C 2.669 178.455 175.800 -0.024 0.000 1.097 7 F CA 1.493 59.447 58.000 -0.077 0.000 1.264 7 F CB -0.323 38.593 39.000 -0.140 0.000 1.001 7 F HN -0.038 nan 8.300 nan 0.000 0.479 8 K N 0.808 121.288 120.400 0.133 0.000 2.097 8 K HA -0.243 4.077 4.320 -0.001 0.000 0.206 8 K C 2.220 178.816 176.600 -0.005 0.000 1.049 8 K CA 1.598 57.932 56.287 0.079 0.000 0.933 8 K CB -0.127 32.399 32.500 0.043 0.000 0.717 8 K HN 0.212 nan 8.250 nan 0.000 0.442 9 K N -0.714 119.619 120.400 -0.111 0.000 2.062 9 K HA -0.139 4.180 4.320 -0.001 0.000 0.205 9 K C 1.751 178.183 176.600 -0.280 0.000 1.051 9 K CA 1.327 57.458 56.287 -0.259 0.000 0.941 9 K CB 0.014 32.240 32.500 -0.455 0.000 0.719 9 K HN 0.223 nan 8.250 nan 0.000 0.440 10 H N -0.203 118.815 119.070 -0.086 0.000 2.553 10 H HA 0.205 4.760 4.556 -0.001 0.000 0.276 10 H C 0.696 175.996 175.328 -0.046 0.000 0.979 10 H CA 0.839 56.825 56.048 -0.105 0.000 1.268 10 H CB 0.726 30.397 29.762 -0.151 0.000 1.450 10 H HN 0.185 nan 8.280 nan 0.000 0.527 11 K N -0.526 119.944 120.400 0.117 0.000 3.571 11 K HA -0.209 4.111 4.320 -0.001 0.000 0.275 11 K C 0.181 176.948 176.600 0.278 0.000 1.034 11 K CA 1.451 57.864 56.287 0.210 0.000 1.116 11 K CB -1.029 31.489 32.500 0.031 0.000 1.386 11 K HN 0.253 nan 8.250 nan 0.000 0.466 12 I N 0.587 121.237 120.570 0.132 0.000 2.499 12 I HA 0.329 4.499 4.170 -0.001 0.000 0.288 12 I C -1.010 175.092 176.117 -0.024 0.000 1.048 12 I CA -1.028 60.312 61.300 0.068 0.000 1.062 12 I CB 1.742 39.767 38.000 0.042 0.000 1.238 12 I HN -0.145 nan 8.210 nan 0.000 0.426 13 V N 7.078 126.970 119.914 -0.037 0.000 2.427 13 V HA 0.657 4.776 4.120 -0.001 0.000 0.286 13 V C 0.489 176.561 176.094 -0.037 0.000 1.034 13 V CA -0.588 61.687 62.300 -0.041 0.000 0.893 13 V CB 1.344 33.182 31.823 0.026 0.000 0.982 13 V HN 0.816 nan 8.190 nan 0.000 0.452 14 A N 4.612 127.424 122.820 -0.013 0.000 2.276 14 A HA 0.633 4.953 4.320 -0.001 0.000 0.300 14 A C -0.290 177.305 177.584 0.019 0.000 1.235 14 A CA -0.357 51.665 52.037 -0.025 0.000 0.867 14 A CB 0.545 19.537 19.000 -0.013 0.000 1.137 14 A HN 0.711 nan 8.150 nan 0.000 0.527 15 V N 5.270 125.183 119.914 -0.002 0.000 2.339 15 V HA 0.158 4.277 4.120 -0.001 0.000 0.261 15 V C 0.037 176.137 176.094 0.010 0.000 1.058 15 V CA 0.005 62.315 62.300 0.017 0.000 0.897 15 V CB 0.210 32.031 31.823 -0.004 0.000 1.052 15 V HN 0.710 nan 8.190 nan 0.000 0.480 16 L N 6.721 127.955 121.223 0.019 0.000 2.261 16 L HA 0.516 4.856 4.340 -0.001 0.000 0.289 16 L C 0.459 177.333 176.870 0.006 0.000 1.059 16 L CA -0.187 54.659 54.840 0.009 0.000 0.816 16 L CB 0.624 42.685 42.059 0.004 0.000 1.191 16 L HN 0.556 nan 8.230 nan 0.000 0.431 17 R N 3.090 123.594 120.500 0.006 0.000 2.460 17 R HA 0.870 5.210 4.340 -0.001 0.000 0.303 17 R C -0.693 175.607 176.300 0.000 0.000 0.968 17 R CA -0.573 55.529 56.100 0.003 0.000 0.889 17 R CB 2.175 32.482 30.300 0.011 0.000 1.123 17 R HN 0.710 nan 8.270 nan 0.000 0.455 18 A N 1.526 124.340 122.820 -0.009 0.000 2.612 18 A HA 0.316 4.635 4.320 -0.001 0.000 0.293 18 A C -0.655 176.919 177.584 -0.018 0.000 1.075 18 A CA -0.895 51.136 52.037 -0.010 0.000 0.680 18 A CB 1.452 20.444 19.000 -0.012 0.000 1.279 18 A HN 0.758 nan 8.150 nan 0.000 0.411 19 N N 0.317 119.009 118.700 -0.013 0.000 2.280 19 N HA 0.112 4.851 4.740 -0.001 0.000 0.192 19 N C 0.144 175.641 175.510 -0.023 0.000 1.109 19 N CA 1.116 54.156 53.050 -0.016 0.000 0.855 19 N CB 0.539 39.021 38.487 -0.008 0.000 0.974 19 N HN 0.910 nan 8.380 nan 0.000 0.482 20 S N -2.229 113.456 115.700 -0.025 0.000 2.588 20 S HA 0.319 4.789 4.470 -0.001 0.000 0.269 20 S C 0.812 175.393 174.600 -0.032 0.000 1.157 20 S CA -0.788 57.395 58.200 -0.029 0.000 0.824 20 S CB 1.292 64.481 63.200 -0.019 0.000 1.126 20 S HN -0.241 nan 8.310 nan 0.000 0.464 21 V N 1.485 121.378 119.914 -0.036 0.000 2.287 21 V HA -0.146 3.974 4.120 -0.001 0.000 0.248 21 V C 2.516 178.602 176.094 -0.014 0.000 1.053 21 V CA 2.573 64.853 62.300 -0.034 0.000 1.027 21 V CB -1.173 30.629 31.823 -0.035 0.000 0.646 21 V HN 0.916 nan 8.190 nan 0.000 0.447 22 E N -0.019 120.175 120.200 -0.009 0.000 2.051 22 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 22 E C 2.189 178.794 176.600 0.007 0.000 0.991 22 E CA 1.442 57.843 56.400 0.001 0.000 0.799 22 E CB -0.341 29.356 29.700 -0.005 0.000 0.748 22 E HN 0.691 nan 8.360 nan 0.000 0.449 23 E N 0.241 120.442 120.200 0.001 0.000 2.038 23 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 23 E C 2.022 178.626 176.600 0.008 0.000 1.000 23 E CA 1.107 57.510 56.400 0.005 0.000 0.803 23 E CB -0.154 29.546 29.700 0.000 0.000 0.750 23 E HN 0.227 nan 8.360 nan 0.000 0.448 24 A N 1.385 124.203 122.820 -0.002 0.000 1.927 24 A HA -0.278 4.042 4.320 -0.001 0.000 0.220 24 A C 2.050 179.640 177.584 0.009 0.000 1.185 24 A CA 2.089 54.123 52.037 -0.005 0.000 0.639 24 A CB -0.477 18.507 19.000 -0.027 0.000 0.820 24 A HN 0.189 nan 8.150 nan 0.000 0.451 25 K N -0.459 119.956 120.400 0.025 0.000 2.062 25 K HA -0.150 4.170 4.320 -0.001 0.000 0.205 25 K C 2.060 178.713 176.600 0.088 0.000 1.051 25 K CA 1.485 57.810 56.287 0.064 0.000 0.941 25 K CB -0.209 32.352 32.500 0.101 0.000 0.719 25 K HN 0.874 nan 8.250 nan 0.000 0.440 26 E N 1.337 121.578 120.200 0.068 0.000 2.204 26 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 26 E C 1.685 178.320 176.600 0.058 0.000 0.989 26 E CA 0.998 57.440 56.400 0.070 0.000 0.824 26 E CB -0.000 29.727 29.700 0.046 0.000 0.756 26 E HN 0.136 nan 8.360 nan 0.000 0.477 27 K N 0.771 121.196 120.400 0.041 0.000 2.025 27 K HA -0.041 4.278 4.320 -0.001 0.000 0.207 27 K C 2.327 178.949 176.600 0.035 0.000 1.049 27 K CA 1.172 57.480 56.287 0.035 0.000 0.933 27 K CB -0.224 32.290 32.500 0.023 0.000 0.714 27 K HN 0.213 nan 8.250 nan 0.000 0.438 28 A N 1.273 124.107 122.820 0.023 0.000 1.908 28 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 28 A C 2.075 179.676 177.584 0.027 0.000 1.181 28 A CA 1.398 53.437 52.037 0.003 0.000 0.627 28 A CB -0.570 18.404 19.000 -0.044 0.000 0.818 28 A HN 0.267 nan 8.150 nan 0.000 0.445 29 L N -0.456 120.801 121.223 0.058 0.000 2.027 29 L HA -0.015 4.325 4.340 -0.001 0.000 0.206 29 L C 2.709 179.655 176.870 0.127 0.000 1.074 29 L CA 2.217 57.125 54.840 0.113 0.000 0.745 29 L CB -0.744 41.421 42.059 0.177 0.000 0.898 29 L HN 0.328 nan 8.230 nan 0.000 0.433 30 A N -1.407 121.466 122.820 0.088 0.000 1.933 30 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 30 A C 2.347 179.963 177.584 0.054 0.000 1.175 30 A CA 1.860 53.937 52.037 0.067 0.000 0.628 30 A CB -1.077 17.955 19.000 0.053 0.000 0.814 30 A HN 0.303 nan 8.150 nan 0.000 0.444 31 V N -1.447 118.502 119.914 0.058 0.000 2.358 31 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 31 V C 2.186 178.298 176.094 0.030 0.000 1.047 31 V CA 2.041 64.367 62.300 0.043 0.000 1.035 31 V CB -0.624 31.221 31.823 0.037 0.000 0.658 31 V HN 0.641 nan 8.190 nan 0.000 0.452 32 F N 1.342 121.236 119.950 -0.095 0.000 2.113 32 F HA -0.168 4.359 4.527 -0.001 0.000 0.297 32 F C 2.344 178.061 175.800 -0.138 0.000 1.103 32 F CA 2.157 60.053 58.000 -0.172 0.000 1.248 32 F CB -0.362 38.509 39.000 -0.215 0.000 0.999 32 F HN 0.217 nan 8.300 nan 0.000 0.475 33 E N -0.269 119.886 120.200 -0.075 0.000 2.147 33 E HA -0.226 4.124 4.350 -0.001 0.000 0.199 33 E C 2.192 178.706 176.600 -0.144 0.000 1.005 33 E CA 1.096 57.428 56.400 -0.115 0.000 0.810 33 E CB -0.718 28.989 29.700 0.012 0.000 0.736 33 E HN 0.554 nan 8.360 nan 0.000 0.460 34 G N -0.984 107.758 108.800 -0.097 0.000 2.848 34 G HA2 0.129 4.089 3.960 -0.001 0.000 0.208 34 G HA3 0.129 4.089 3.960 -0.001 0.000 0.208 34 G C 0.957 175.808 174.900 -0.082 0.000 1.152 34 G CA 0.348 45.411 45.100 -0.061 0.000 0.789 34 G HN 0.429 nan 8.290 nan 0.000 0.531 35 G N -1.564 107.119 108.800 -0.195 0.000 2.184 35 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.206 35 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.206 35 G C 0.145 175.032 174.900 -0.022 0.000 0.995 35 G CA -0.017 45.007 45.100 -0.126 0.000 0.651 35 G HN 0.633 nan 8.290 nan 0.000 0.511 36 V N 2.485 122.353 119.914 -0.076 0.000 2.389 36 V HA 0.343 4.462 4.120 -0.001 0.000 0.264 36 V C 1.330 177.429 176.094 0.008 0.000 1.049 36 V CA -0.265 62.036 62.300 0.003 0.000 0.932 36 V CB 0.882 32.708 31.823 0.004 0.000 1.011 36 V HN 0.403 nan 8.190 nan 0.000 0.475 37 H N 4.003 122.967 119.070 -0.177 0.000 2.547 37 H HA 0.270 4.826 4.556 -0.001 0.000 0.272 37 H C 0.243 175.505 175.328 -0.110 0.000 0.971 37 H CA 0.187 56.160 56.048 -0.125 0.000 1.245 37 H CB 0.780 30.142 29.762 -0.666 0.000 1.440 37 H HN 0.376 nan 8.280 nan 0.000 0.540 38 L N 2.196 123.396 121.223 -0.038 0.000 2.257 38 L HA 0.344 4.683 4.340 -0.001 0.000 0.290 38 L C -0.643 176.265 176.870 0.063 0.000 1.044 38 L CA -0.210 54.602 54.840 -0.047 0.000 0.810 38 L CB 1.413 43.273 42.059 -0.332 0.000 1.193 38 L HN -0.011 nan 8.230 nan 0.000 0.425 39 I N 3.378 124.050 120.570 0.170 0.000 2.439 39 I HA 0.201 4.371 4.170 -0.001 0.000 0.283 39 I C -0.141 176.085 176.117 0.181 0.000 1.023 39 I CA -0.269 61.104 61.300 0.121 0.000 1.100 39 I CB 2.056 40.064 38.000 0.013 0.000 1.238 39 I HN 0.584 nan 8.210 nan 0.000 0.445 40 E N 7.600 127.921 120.200 0.202 0.000 2.014 40 E HA 0.285 4.634 4.350 -0.001 0.000 0.275 40 E C -0.793 175.850 176.600 0.070 0.000 0.997 40 E CA -0.714 55.800 56.400 0.189 0.000 0.804 40 E CB 0.762 30.647 29.700 0.309 0.000 1.090 40 E HN 0.380 nan 8.360 nan 0.000 0.401 41 I N 5.209 125.790 120.570 0.017 0.000 2.363 41 I HA 0.026 4.195 4.170 -0.001 0.000 0.292 41 I C 0.935 177.102 176.117 0.084 0.000 1.075 41 I CA -0.151 61.161 61.300 0.020 0.000 1.333 41 I CB 0.040 38.029 38.000 -0.018 0.000 1.415 41 I HN 0.515 nan 8.210 nan 0.000 0.502 42 T N 2.478 117.069 114.554 0.062 0.000 2.913 42 T HA 0.219 4.569 4.350 -0.001 0.000 0.297 42 T C 0.717 175.483 174.700 0.109 0.000 1.029 42 T CA -0.246 61.915 62.100 0.101 0.000 1.104 42 T CB 0.885 69.779 68.868 0.043 0.000 0.964 42 T HN 0.297 nan 8.240 nan 0.000 0.532 43 F N 1.464 121.396 119.950 -0.030 0.000 2.797 43 F HA 0.131 4.658 4.527 -0.001 0.000 0.302 43 F C 2.645 178.431 175.800 -0.024 0.000 1.130 43 F CA 0.300 58.283 58.000 -0.028 0.000 1.387 43 F CB -0.562 38.421 39.000 -0.028 0.000 1.107 43 F HN 0.844 nan 8.300 nan 0.000 0.577 44 T N -2.935 111.659 114.554 0.068 0.000 3.051 44 T HA -0.002 4.347 4.350 -0.001 0.000 0.269 44 T C 0.855 175.530 174.700 -0.042 0.000 1.127 44 T CA 0.312 62.419 62.100 0.012 0.000 1.107 44 T CB -0.867 68.012 68.868 0.018 0.000 0.898 44 T HN -0.131 nan 8.240 nan 0.000 0.517 45 V N 4.623 124.482 119.914 -0.092 0.000 2.530 45 V HA 0.283 4.403 4.120 -0.001 0.000 0.282 45 V C -1.948 174.046 176.094 -0.167 0.000 1.048 45 V CA -2.152 60.078 62.300 -0.118 0.000 0.997 45 V CB 0.805 32.551 31.823 -0.128 0.000 0.987 45 V HN 0.321 nan 8.190 nan 0.000 0.477 46 P HA 0.117 nan 4.420 nan 0.000 0.271 46 P C -0.345 176.867 177.300 -0.148 0.000 1.220 46 P CA 0.130 63.160 63.100 -0.118 0.000 0.768 46 P CB 0.361 32.018 31.700 -0.072 0.000 0.848 47 D N 1.237 121.536 120.400 -0.169 0.000 2.689 47 D HA -0.205 4.434 4.640 -0.001 0.000 0.237 47 D C 1.260 177.409 176.300 -0.252 0.000 1.148 47 D CA 1.163 55.059 54.000 -0.173 0.000 0.656 47 D CB -1.448 39.291 40.800 -0.102 0.000 1.050 47 D HN 0.503 nan 8.370 nan 0.000 0.426 48 A N 1.101 123.642 122.820 -0.465 0.000 1.883 48 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 48 A C 2.074 179.411 177.584 -0.411 0.000 1.186 48 A CA 2.139 53.823 52.037 -0.588 0.000 0.624 48 A CB -0.176 18.078 19.000 -1.243 0.000 0.822 48 A HN 0.530 nan 8.150 nan 0.000 0.444 49 D N -0.508 119.653 120.400 -0.398 0.000 2.149 49 D HA -0.197 4.443 4.640 -0.001 0.000 0.194 49 D C 1.613 177.883 176.300 -0.049 0.000 1.001 49 D CA 2.088 56.053 54.000 -0.058 0.000 0.849 49 D CB -1.181 39.651 40.800 0.053 0.000 0.939 49 D HN 0.367 nan 8.370 nan 0.000 0.449 50 T N 0.644 115.151 114.554 -0.079 0.000 2.867 50 T HA -0.039 4.310 4.350 -0.001 0.000 0.268 50 T C 2.296 176.969 174.700 -0.046 0.000 1.057 50 T CA 0.939 63.009 62.100 -0.049 0.000 1.136 50 T CB -0.253 68.585 68.868 -0.050 0.000 0.874 50 T HN 0.063 nan 8.240 nan 0.000 0.466 51 V N 1.355 121.223 119.914 -0.075 0.000 2.332 51 V HA -0.155 3.964 4.120 -0.001 0.000 0.248 51 V C 2.334 178.401 176.094 -0.045 0.000 1.055 51 V CA 1.484 63.750 62.300 -0.057 0.000 1.038 51 V CB -0.595 31.177 31.823 -0.084 0.000 0.651 51 V HN 0.466 nan 8.190 nan 0.000 0.450 52 I N -0.444 120.094 120.570 -0.053 0.000 2.163 52 I HA -0.238 3.932 4.170 -0.001 0.000 0.240 52 I C 2.592 178.685 176.117 -0.040 0.000 1.081 52 I CA 1.741 63.011 61.300 -0.050 0.000 1.353 52 I CB -0.445 37.542 38.000 -0.022 0.000 1.054 52 I HN 0.228 nan 8.210 nan 0.000 0.407 53 K N 1.184 121.574 120.400 -0.017 0.000 2.052 53 K HA -0.270 4.049 4.320 -0.001 0.000 0.215 53 K C 1.761 178.368 176.600 0.011 0.000 1.053 53 K CA 2.085 58.370 56.287 -0.003 0.000 0.934 53 K CB -0.134 32.368 32.500 0.004 0.000 0.717 53 K HN 0.364 nan 8.250 nan 0.000 0.450 54 E N 0.058 120.275 120.200 0.027 0.000 2.516 54 E HA -0.078 4.271 4.350 -0.001 0.000 0.199 54 E C 1.181 177.890 176.600 0.181 0.000 1.069 54 E CA 0.236 56.691 56.400 0.091 0.000 0.876 54 E CB 0.150 29.896 29.700 0.077 0.000 0.843 54 E HN 0.361 nan 8.360 nan 0.000 0.530 55 L N 0.598 121.826 121.223 0.008 0.000 2.667 55 L HA 0.049 4.389 4.340 -0.001 0.000 0.232 55 L C 2.085 178.728 176.870 -0.378 0.000 1.138 55 L CA -0.039 54.648 54.840 -0.255 0.000 0.921 55 L CB 0.099 41.998 42.059 -0.267 0.000 1.180 55 L HN 0.114 nan 8.230 nan 0.000 0.487 56 S N 0.700 116.320 115.700 -0.133 0.000 2.419 56 S HA -0.260 4.209 4.470 -0.001 0.000 0.235 56 S C 1.907 176.445 174.600 -0.104 0.000 1.019 56 S CA 1.212 59.349 58.200 -0.105 0.000 0.982 56 S CB -0.777 62.418 63.200 -0.009 0.000 0.789 56 S HN 0.583 nan 8.310 nan 0.000 0.490 57 F N 1.033 120.935 119.950 -0.079 0.000 2.250 57 F HA 0.151 4.677 4.527 -0.001 0.000 0.301 57 F C 1.808 177.533 175.800 -0.125 0.000 1.077 57 F CA 0.483 58.436 58.000 -0.079 0.000 1.348 57 F CB -0.604 38.361 39.000 -0.058 0.000 1.040 57 F HN 0.215 nan 8.300 nan 0.000 0.509 58 L N 0.748 121.370 121.223 -1.001 0.000 2.202 58 L HA 0.100 4.439 4.340 -0.001 0.000 0.205 58 L C 2.525 178.989 176.870 -0.677 0.000 1.083 58 L CA 1.215 55.489 54.840 -0.944 0.000 0.790 58 L CB -0.954 40.409 42.059 -1.160 0.000 0.942 58 L HN 0.211 nan 8.230 nan 0.000 0.452 59 K N -0.090 120.026 120.400 -0.472 0.000 2.074 59 K HA -0.244 4.076 4.320 -0.001 0.000 0.209 59 K C 1.789 178.276 176.600 -0.188 0.000 1.048 59 K CA 1.964 58.081 56.287 -0.283 0.000 0.926 59 K CB -0.042 32.349 32.500 -0.181 0.000 0.713 59 K HN 0.432 nan 8.250 nan 0.000 0.444 60 E N -0.156 119.956 120.200 -0.147 0.000 2.160 60 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 60 E C 1.844 178.415 176.600 -0.047 0.000 0.991 60 E CA 1.189 57.551 56.400 -0.062 0.000 0.810 60 E CB 0.142 29.833 29.700 -0.014 0.000 0.742 60 E HN 0.112 nan 8.360 nan 0.000 0.466 61 K N -0.668 119.662 120.400 -0.117 0.000 2.439 61 K HA 0.052 4.371 4.320 -0.001 0.000 0.197 61 K C 1.339 177.989 176.600 0.082 0.000 1.041 61 K CA 0.603 56.878 56.287 -0.019 0.000 0.970 61 K CB 0.136 32.607 32.500 -0.049 0.000 0.773 61 K HN 0.513 nan 8.250 nan 0.000 0.479 62 G N -0.523 108.260 108.800 -0.029 0.000 2.154 62 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.186 62 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.186 62 G C 0.193 175.149 174.900 0.093 0.000 1.000 62 G CA -0.225 44.944 45.100 0.117 0.000 0.664 62 G HN 0.768 nan 8.290 nan 0.000 0.513 63 A N 0.846 123.477 122.820 -0.316 0.000 2.440 63 A HA 0.630 4.949 4.320 -0.001 0.000 0.251 63 A C 0.523 178.032 177.584 -0.124 0.000 1.089 63 A CA 0.065 51.897 52.037 -0.342 0.000 0.779 63 A CB 0.220 18.743 19.000 -0.795 0.000 1.022 63 A HN 0.641 nan 8.150 nan 0.000 0.492 64 I N 3.737 124.303 120.570 -0.007 0.000 2.307 64 I HA 0.316 4.485 4.170 -0.001 0.000 0.289 64 I C -0.234 175.954 176.117 0.117 0.000 1.021 64 I CA -0.067 61.281 61.300 0.080 0.000 1.224 64 I CB 0.295 38.379 38.000 0.139 0.000 1.376 64 I HN 0.439 nan 8.210 nan 0.000 0.470 65 I N 5.399 125.967 120.570 -0.003 0.000 2.406 65 I HA 0.654 4.824 4.170 -0.001 0.000 0.290 65 I C 0.582 176.482 176.117 -0.360 0.000 0.999 65 I CA -0.173 61.051 61.300 -0.126 0.000 1.124 65 I CB 2.144 40.053 38.000 -0.152 0.000 1.289 65 I HN 0.661 nan 8.210 nan 0.000 0.441 66 G N 3.810 112.143 108.800 -0.778 0.000 3.105 66 G HA2 0.855 4.815 3.960 -0.001 0.000 0.277 66 G HA3 0.855 4.815 3.960 -0.001 0.000 0.277 66 G C -1.748 172.819 174.900 -0.555 0.000 1.375 66 G CA -0.710 43.691 45.100 -1.164 0.000 0.962 66 G HN 0.696 nan 8.290 nan 0.000 0.541 67 A N -1.173 121.431 122.820 -0.360 0.000 2.342 67 A HA 0.891 5.211 4.320 -0.001 0.000 0.323 67 A C 0.181 177.781 177.584 0.025 0.000 1.125 67 A CA 0.058 52.077 52.037 -0.030 0.000 0.785 67 A CB 1.502 20.502 19.000 -0.000 0.000 1.221 67 A HN 1.597 nan 8.150 nan 0.000 0.463 68 G N -0.476 108.396 108.800 0.119 0.000 2.568 68 G HA2 0.549 4.508 3.960 -0.001 0.000 0.313 68 G HA3 0.549 4.508 3.960 -0.001 0.000 0.313 68 G C 0.019 174.972 174.900 0.087 0.000 1.227 68 G CA 0.029 45.186 45.100 0.095 0.000 0.979 68 G HN 1.478 nan 8.290 nan 0.000 0.486 69 T N -1.295 113.269 114.554 0.016 0.000 3.946 69 T HA -0.210 4.139 4.350 -0.001 0.000 0.356 69 T C 0.344 175.064 174.700 0.033 0.000 0.758 69 T CA 0.698 62.805 62.100 0.012 0.000 1.911 69 T CB -1.795 67.085 68.868 0.020 0.000 1.835 69 T HN 0.726 nan 8.240 nan 0.000 0.807 70 V N 1.950 121.851 119.914 -0.022 0.000 2.432 70 V HA 0.405 4.524 4.120 -0.001 0.000 0.271 70 V C 1.558 177.659 176.094 0.013 0.000 1.046 70 V CA 0.535 62.757 62.300 -0.130 0.000 0.945 70 V CB 1.224 32.898 31.823 -0.249 0.000 0.992 70 V HN 0.784 nan 8.190 nan 0.000 0.471 71 T N -0.604 113.956 114.554 0.009 0.000 3.003 71 T HA 0.240 4.589 4.350 -0.001 0.000 0.261 71 T C 0.502 175.226 174.700 0.041 0.000 1.003 71 T CA 0.351 62.514 62.100 0.106 0.000 0.917 71 T CB 0.288 69.168 68.868 0.020 0.000 1.084 71 T HN 0.738 nan 8.240 nan 0.000 0.522 72 S N -0.331 115.330 115.700 -0.065 0.000 2.579 72 S HA 0.578 5.048 4.470 -0.001 0.000 0.272 72 S C 0.606 175.071 174.600 -0.226 0.000 1.141 72 S CA -0.606 57.525 58.200 -0.114 0.000 0.843 72 S CB 1.696 64.841 63.200 -0.092 0.000 1.122 72 S HN -0.116 nan 8.310 nan 0.000 0.468 73 V N 1.511 121.262 119.914 -0.272 0.000 2.667 73 V HA -0.058 4.061 4.120 -0.001 0.000 0.252 73 V C 2.386 178.183 176.094 -0.495 0.000 1.065 73 V CA 2.053 64.069 62.300 -0.474 0.000 1.083 73 V CB -1.232 30.296 31.823 -0.493 0.000 0.692 73 V HN 0.901 nan 8.190 nan 0.000 0.468 74 E N 0.338 120.359 120.200 -0.297 0.000 2.012 74 E HA -0.251 4.099 4.350 -0.001 0.000 0.197 74 E C 2.326 178.813 176.600 -0.189 0.000 1.007 74 E CA 1.648 57.921 56.400 -0.211 0.000 0.816 74 E CB -0.337 29.295 29.700 -0.114 0.000 0.762 74 E HN 0.627 nan 8.360 nan 0.000 0.451 75 Q N -0.266 119.425 119.800 -0.181 0.000 2.096 75 Q HA -0.263 4.076 4.340 -0.001 0.000 0.208 75 Q C 2.458 178.170 176.000 -0.480 0.000 0.993 75 Q CA 1.603 57.236 55.803 -0.283 0.000 0.862 75 Q CB -0.563 27.916 28.738 -0.431 0.000 0.915 75 Q HN 0.378 nan 8.270 nan 0.000 0.416 76 C N 0.579 119.616 119.300 -0.438 0.000 2.413 76 C HA -0.177 4.282 4.460 -0.001 0.000 0.276 76 C C 2.849 177.758 174.990 -0.135 0.000 1.248 76 C CA 1.120 59.940 59.018 -0.330 0.000 1.742 76 C CB -0.867 26.675 27.740 -0.330 0.000 2.017 76 C HN 0.505 nan 8.230 nan 0.000 0.481 77 R N 0.630 120.974 120.500 -0.259 0.000 2.070 77 R HA -0.156 4.183 4.340 -0.001 0.000 0.233 77 R C 2.321 178.647 176.300 0.044 0.000 1.137 77 R CA 1.910 57.989 56.100 -0.034 0.000 0.945 77 R CB -0.400 29.786 30.300 -0.190 0.000 0.845 77 R HN 0.510 nan 8.270 nan 0.000 0.430 78 K N 0.088 120.495 120.400 0.012 0.000 2.044 78 K HA -0.159 4.160 4.320 -0.001 0.000 0.210 78 K C 2.188 178.876 176.600 0.146 0.000 1.049 78 K CA 1.662 58.008 56.287 0.098 0.000 0.927 78 K CB -0.264 32.340 32.500 0.174 0.000 0.713 78 K HN 0.321 nan 8.250 nan 0.000 0.443 79 A N 0.982 123.877 122.820 0.126 0.000 1.865 79 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 79 A C 2.406 180.035 177.584 0.076 0.000 1.191 79 A CA 1.780 53.902 52.037 0.143 0.000 0.623 79 A CB -0.860 18.086 19.000 -0.090 0.000 0.826 79 A HN 0.093 nan 8.150 nan 0.000 0.444 80 V N -0.058 119.893 119.914 0.062 0.000 2.287 80 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 80 V C 2.432 178.562 176.094 0.060 0.000 1.053 80 V CA 2.392 64.732 62.300 0.067 0.000 1.027 80 V CB -0.890 31.000 31.823 0.112 0.000 0.646 80 V HN 0.654 nan 8.190 nan 0.000 0.447 81 E N -0.138 120.108 120.200 0.076 0.000 2.160 81 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 81 E C 2.317 178.944 176.600 0.045 0.000 0.991 81 E CA 1.565 58.001 56.400 0.059 0.000 0.810 81 E CB -0.156 29.582 29.700 0.064 0.000 0.742 81 E HN 0.495 nan 8.360 nan 0.000 0.466 82 S N -1.402 114.330 115.700 0.053 0.000 2.489 82 S HA 0.059 4.528 4.470 -0.001 0.000 0.228 82 S C 1.147 175.758 174.600 0.017 0.000 0.995 82 S CA 0.694 58.917 58.200 0.038 0.000 0.934 82 S CB 0.697 63.930 63.200 0.055 0.000 0.771 82 S HN 0.512 nan 8.310 nan 0.000 0.522 83 G N 1.004 109.814 108.800 0.017 0.000 2.151 83 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.156 83 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.156 83 G C 0.048 174.935 174.900 -0.022 0.000 1.017 83 G CA -0.301 44.798 45.100 -0.001 0.000 0.686 83 G HN 0.730 nan 8.290 nan 0.000 0.503 84 A N 0.015 122.820 122.820 -0.025 0.000 2.546 84 A HA 0.529 4.848 4.320 -0.001 0.000 0.243 84 A C 1.121 178.672 177.584 -0.055 0.000 1.063 84 A CA 1.108 53.092 52.037 -0.088 0.000 0.757 84 A CB 0.212 19.163 19.000 -0.082 0.000 0.991 84 A HN 0.503 nan 8.150 nan 0.000 0.503 85 E N 0.744 120.895 120.200 -0.081 0.000 2.452 85 E HA 0.199 4.549 4.350 -0.001 0.000 0.197 85 E C -0.625 176.142 176.600 0.279 0.000 1.022 85 E CA 0.330 56.786 56.400 0.094 0.000 0.890 85 E CB 0.178 29.965 29.700 0.146 0.000 0.918 85 E HN 0.754 nan 8.360 nan 0.000 0.496 86 F N -0.977 119.097 119.950 0.207 0.000 2.668 86 F HA 0.566 5.092 4.527 -0.001 0.000 0.309 86 F C -1.391 174.533 175.800 0.208 0.000 1.117 86 F CA -1.488 56.701 58.000 0.314 0.000 0.951 86 F CB 1.162 40.471 39.000 0.515 0.000 1.323 86 F HN -0.382 nan 8.300 nan 0.000 0.451 87 I N 3.261 124.058 120.570 0.379 0.000 2.499 87 I HA 0.559 4.729 4.170 -0.001 0.000 0.288 87 I C -1.057 175.244 176.117 0.306 0.000 1.048 87 I CA -0.838 60.598 61.300 0.226 0.000 1.062 87 I CB 1.730 39.823 38.000 0.155 0.000 1.238 87 I HN 0.596 nan 8.210 nan 0.000 0.426 88 V N 4.791 124.836 119.914 0.219 0.000 2.604 88 V HA 0.699 4.818 4.120 -0.001 0.000 0.305 88 V C 0.035 176.171 176.094 0.070 0.000 1.043 88 V CA -0.554 61.816 62.300 0.117 0.000 0.888 88 V CB 2.082 33.996 31.823 0.152 0.000 0.995 88 V HN 0.900 nan 8.190 nan 0.000 0.429 89 S N 3.889 119.592 115.700 0.005 0.000 2.570 89 S HA 0.649 5.119 4.470 -0.001 0.000 0.286 89 S C -2.257 172.317 174.600 -0.043 0.000 1.099 89 S CA -1.533 56.683 58.200 0.027 0.000 0.913 89 S CB 2.585 65.847 63.200 0.103 0.000 1.085 89 S HN 0.458 nan 8.310 nan 0.000 0.480 90 P HA 0.030 nan 4.420 nan 0.000 0.225 90 P C 0.219 177.670 177.300 0.252 0.000 1.156 90 P CA 1.264 64.358 63.100 -0.011 0.000 0.787 90 P CB -0.323 31.374 31.700 -0.004 0.000 0.802 91 H N -1.734 117.350 119.070 0.023 0.000 2.949 91 H HA 0.511 5.066 4.556 -0.001 0.000 0.310 91 H C -1.078 174.250 175.328 -0.001 0.000 1.405 91 H CA -1.557 54.510 56.048 0.032 0.000 1.253 91 H CB 0.442 30.231 29.762 0.045 0.000 1.932 91 H HN -0.203 nan 8.280 nan 0.000 0.602 92 L N 1.605 122.713 121.223 -0.192 0.000 2.264 92 L HA 0.324 4.664 4.340 -0.001 0.000 0.289 92 L C -0.562 176.142 176.870 -0.276 0.000 1.044 92 L CA 0.033 54.726 54.840 -0.245 0.000 0.807 92 L CB 0.576 42.575 42.059 -0.102 0.000 1.192 92 L HN 0.648 nan 8.230 nan 0.000 0.425 93 D N 3.651 123.895 120.400 -0.260 0.000 2.425 93 D HA 0.180 4.819 4.640 -0.001 0.000 0.240 93 D C 0.218 176.496 176.300 -0.037 0.000 1.080 93 D CA -0.157 53.752 54.000 -0.151 0.000 0.836 93 D CB 1.413 42.086 40.800 -0.212 0.000 1.125 93 D HN 0.703 nan 8.370 nan 0.000 0.525 94 E N 1.801 122.002 120.200 0.001 0.000 2.285 94 E HA -0.107 4.243 4.350 -0.001 0.000 0.194 94 E C 0.929 177.533 176.600 0.007 0.000 0.997 94 E CA 0.726 57.145 56.400 0.031 0.000 0.845 94 E CB 0.536 30.258 29.700 0.037 0.000 0.782 94 E HN 0.524 nan 8.360 nan 0.000 0.491 95 E N 0.866 121.052 120.200 -0.023 0.000 2.107 95 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 95 E C 1.945 178.504 176.600 -0.068 0.000 0.982 95 E CA 0.681 57.060 56.400 -0.033 0.000 0.809 95 E CB 0.024 29.696 29.700 -0.047 0.000 0.756 95 E HN 0.217 nan 8.360 nan 0.000 0.459 96 I N 0.491 120.956 120.570 -0.175 0.000 2.252 96 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 96 I C 2.483 178.364 176.117 -0.393 0.000 1.102 96 I CA 0.623 61.715 61.300 -0.347 0.000 1.385 96 I CB -0.221 37.416 38.000 -0.605 0.000 1.064 96 I HN 0.083 nan 8.210 nan 0.000 0.414 97 S N 0.317 115.868 115.700 -0.248 0.000 2.369 97 S HA -0.323 4.147 4.470 -0.001 0.000 0.225 97 S C 2.021 176.661 174.600 0.066 0.000 1.043 97 S CA 1.992 60.247 58.200 0.092 0.000 1.074 97 S CB -0.181 63.198 63.200 0.298 0.000 0.962 97 S HN 0.405 nan 8.310 nan 0.000 0.433 98 Q N -0.672 119.157 119.800 0.049 0.000 2.030 98 Q HA -0.099 4.240 4.340 -0.001 0.000 0.204 98 Q C 1.913 177.941 176.000 0.047 0.000 0.986 98 Q CA 2.034 57.864 55.803 0.045 0.000 0.843 98 Q CB -0.392 28.375 28.738 0.048 0.000 0.904 98 Q HN 0.655 nan 8.270 nan 0.000 0.420 99 F N 0.114 120.009 119.950 -0.091 0.000 2.120 99 F HA -0.314 4.213 4.527 -0.001 0.000 0.300 99 F C 1.952 177.702 175.800 -0.085 0.000 1.095 99 F CA 1.343 59.287 58.000 -0.094 0.000 1.249 99 F CB -0.409 38.512 39.000 -0.131 0.000 0.995 99 F HN 0.126 nan 8.300 nan 0.000 0.480 100 C N 0.336 119.574 119.300 -0.104 0.000 2.457 100 C HA -0.092 4.367 4.460 -0.001 0.000 0.278 100 C C 2.688 177.616 174.990 -0.103 0.000 1.309 100 C CA 0.865 59.798 59.018 -0.142 0.000 1.735 100 C CB -1.054 26.664 27.740 -0.036 0.000 1.992 100 C HN 0.453 nan 8.230 nan 0.000 0.493 101 K N 0.942 121.311 120.400 -0.051 0.000 1.991 101 K HA -0.208 4.111 4.320 -0.001 0.000 0.212 101 K C 1.960 178.510 176.600 -0.082 0.000 1.049 101 K CA 1.769 58.033 56.287 -0.039 0.000 0.932 101 K CB -0.260 32.226 32.500 -0.024 0.000 0.717 101 K HN 0.495 nan 8.250 nan 0.000 0.441 102 E N 0.280 120.408 120.200 -0.119 0.000 2.086 102 E HA -0.232 4.118 4.350 -0.001 0.000 0.205 102 E C 1.501 177.979 176.600 -0.203 0.000 1.027 102 E CA 1.535 57.843 56.400 -0.154 0.000 0.830 102 E CB 0.138 29.729 29.700 -0.182 0.000 0.751 102 E HN 0.074 nan 8.360 nan 0.000 0.456 103 K N -0.816 119.385 120.400 -0.331 0.000 2.444 103 K HA 0.058 4.378 4.320 -0.001 0.000 0.193 103 K C 0.857 177.367 176.600 -0.151 0.000 1.024 103 K CA 0.746 56.849 56.287 -0.306 0.000 1.077 103 K CB 0.593 32.777 32.500 -0.527 0.000 0.833 103 K HN 0.325 nan 8.250 nan 0.000 0.517 104 G N 1.483 110.226 108.800 -0.096 0.000 2.249 104 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.273 104 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.273 104 G C 0.018 174.940 174.900 0.038 0.000 1.036 104 G CA 0.358 45.450 45.100 -0.013 0.000 0.824 104 G HN 0.126 nan 8.290 nan 0.000 0.504 105 V N 0.543 120.470 119.914 0.022 0.000 2.427 105 V HA 0.576 4.695 4.120 -0.001 0.000 0.286 105 V C 0.520 176.724 176.094 0.183 0.000 1.034 105 V CA -1.088 61.270 62.300 0.097 0.000 0.893 105 V CB 1.490 33.339 31.823 0.042 0.000 0.982 105 V HN 0.367 nan 8.190 nan 0.000 0.452 106 F N 6.327 126.354 119.950 0.128 0.000 2.541 106 F HA 0.301 4.827 4.527 -0.001 0.000 0.378 106 F C -0.520 175.425 175.800 0.241 0.000 1.068 106 F CA -0.073 58.012 58.000 0.142 0.000 1.199 106 F CB 0.008 39.062 39.000 0.089 0.000 1.091 106 F HN 0.542 nan 8.300 nan 0.000 0.555 107 Y N 8.416 128.270 120.300 -0.743 0.000 2.341 107 Y HA 0.449 4.998 4.550 -0.001 0.000 0.338 107 Y C -1.111 174.304 175.900 -0.808 0.000 0.965 107 Y CA -2.086 55.703 58.100 -0.517 0.000 1.108 107 Y CB 1.427 39.779 38.460 -0.181 0.000 1.180 107 Y HN 0.662 nan 8.280 nan 0.000 0.458 108 M N 10.846 129.909 119.600 -0.895 0.000 2.060 108 M HA 0.460 4.939 4.480 -0.001 0.000 0.342 108 M C -2.916 172.793 176.300 -0.985 0.000 1.031 108 M CA -1.998 52.803 55.300 -0.831 0.000 0.981 108 M CB 1.070 33.423 32.600 -0.411 0.000 1.376 108 M HN 0.367 nan 8.290 nan 0.000 0.397 109 P HA 0.290 nan 4.420 nan 0.000 0.281 109 P C -0.183 176.853 177.300 -0.440 0.000 1.249 109 P CA -0.083 62.430 63.100 -0.978 0.000 0.810 109 P CB 0.997 32.093 31.700 -1.007 0.000 1.008 110 G N 1.011 109.664 108.800 -0.246 0.000 2.432 110 G HA2 0.511 4.471 3.960 -0.001 0.000 0.257 110 G HA3 0.511 4.471 3.960 -0.001 0.000 0.257 110 G C -0.226 174.665 174.900 -0.015 0.000 1.238 110 G CA -0.362 44.701 45.100 -0.062 0.000 0.838 110 G HN 0.514 nan 8.290 nan 0.000 0.547 111 V N 0.501 120.435 119.914 0.034 0.000 3.078 111 V HA 0.747 4.867 4.120 -0.001 0.000 0.311 111 V C 0.317 176.389 176.094 -0.036 0.000 1.138 111 V CA -1.006 61.316 62.300 0.037 0.000 1.007 111 V CB 2.107 33.981 31.823 0.085 0.000 1.045 111 V HN 0.789 nan 8.190 nan 0.000 0.432 112 M N 1.561 121.116 119.600 -0.075 0.000 2.211 112 M HA 0.318 4.797 4.480 -0.001 0.000 0.338 112 M C 0.348 176.543 176.300 -0.176 0.000 0.893 112 M CA 0.747 55.894 55.300 -0.254 0.000 1.096 112 M CB 0.811 33.301 32.600 -0.183 0.000 1.923 112 M HN 1.085 nan 8.290 nan 0.000 0.656 113 T N -3.260 111.345 114.554 0.085 0.000 2.916 113 T HA 0.538 4.888 4.350 -0.001 0.000 0.292 113 T C -2.606 172.275 174.700 0.301 0.000 1.064 113 T CA -1.630 60.620 62.100 0.249 0.000 1.011 113 T CB 1.634 70.581 68.868 0.131 0.000 1.152 113 T HN -0.212 nan 8.240 nan 0.000 0.510 114 P HA -0.039 nan 4.420 nan 0.000 0.215 114 P C 1.524 178.838 177.300 0.023 0.000 1.153 114 P CA 1.293 64.466 63.100 0.121 0.000 0.853 114 P CB -0.268 31.570 31.700 0.231 0.000 0.788 115 T N -0.488 114.109 114.554 0.072 0.000 2.821 115 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 115 T C 1.650 176.360 174.700 0.017 0.000 1.046 115 T CA 1.277 63.405 62.100 0.046 0.000 1.139 115 T CB -0.635 68.268 68.868 0.058 0.000 0.871 115 T HN 0.314 nan 8.240 nan 0.000 0.454 116 E N 0.706 120.925 120.200 0.032 0.000 2.077 116 E HA -0.050 4.300 4.350 -0.001 0.000 0.193 116 E C 2.181 178.775 176.600 -0.010 0.000 0.989 116 E CA 0.707 57.121 56.400 0.023 0.000 0.800 116 E CB -0.270 29.454 29.700 0.040 0.000 0.746 116 E HN 0.375 nan 8.360 nan 0.000 0.452 117 L N 0.687 121.892 121.223 -0.029 0.000 2.012 117 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 117 L C 2.295 179.044 176.870 -0.202 0.000 1.073 117 L CA 1.141 55.910 54.840 -0.117 0.000 0.748 117 L CB -0.151 41.785 42.059 -0.206 0.000 0.891 117 L HN 0.013 nan 8.230 nan 0.000 0.431 118 V N 0.190 119.967 119.914 -0.228 0.000 2.295 118 V HA -0.324 3.796 4.120 -0.001 0.000 0.246 118 V C 2.628 178.695 176.094 -0.044 0.000 1.049 118 V CA 2.202 64.418 62.300 -0.140 0.000 1.024 118 V CB -0.612 31.178 31.823 -0.055 0.000 0.648 118 V HN 0.476 nan 8.190 nan 0.000 0.447 119 K N -0.150 120.237 120.400 -0.022 0.000 2.074 119 K HA -0.237 4.082 4.320 -0.001 0.000 0.209 119 K C 2.209 178.818 176.600 0.016 0.000 1.048 119 K CA 1.704 57.994 56.287 0.005 0.000 0.926 119 K CB -0.336 32.172 32.500 0.013 0.000 0.713 119 K HN 0.466 nan 8.250 nan 0.000 0.444 120 A N 1.052 123.870 122.820 -0.003 0.000 1.877 120 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 120 A C 2.142 179.774 177.584 0.081 0.000 1.186 120 A CA 1.668 53.721 52.037 0.027 0.000 0.620 120 A CB -0.479 18.492 19.000 -0.048 0.000 0.822 120 A HN 0.295 nan 8.150 nan 0.000 0.443 121 M N -0.632 118.971 119.600 0.005 0.000 2.082 121 M HA -0.224 4.256 4.480 -0.001 0.000 0.258 121 M C 2.031 178.335 176.300 0.007 0.000 1.069 121 M CA 1.985 57.283 55.300 -0.002 0.000 1.102 121 M CB -0.449 32.132 32.600 -0.032 0.000 1.336 121 M HN 0.341 nan 8.290 nan 0.000 0.404 122 K N 0.180 120.588 120.400 0.014 0.000 2.360 122 K HA -0.049 4.270 4.320 -0.001 0.000 0.201 122 K C 1.287 177.897 176.600 0.016 0.000 1.046 122 K CA 0.675 56.970 56.287 0.014 0.000 0.945 122 K CB -0.122 32.390 32.500 0.020 0.000 0.750 122 K HN 0.375 nan 8.250 nan 0.000 0.464 123 L N -0.257 120.992 121.223 0.043 0.000 2.685 123 L HA 0.160 4.499 4.340 -0.001 0.000 0.233 123 L C 0.838 177.646 176.870 -0.102 0.000 1.173 123 L CA -0.004 54.860 54.840 0.041 0.000 0.961 123 L CB 0.395 42.551 42.059 0.162 0.000 1.217 123 L HN 0.373 nan 8.230 nan 0.000 0.478 124 G N -0.764 107.958 108.800 -0.129 0.000 2.157 124 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.239 124 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.239 124 G C 0.094 174.810 174.900 -0.307 0.000 0.982 124 G CA -0.514 44.450 45.100 -0.228 0.000 0.650 124 G HN 0.424 nan 8.290 nan 0.000 0.527 125 H N 0.750 119.809 119.070 -0.019 0.000 2.519 125 H HA 0.490 5.045 4.556 -0.001 0.000 0.316 125 H C 1.194 176.488 175.328 -0.058 0.000 1.065 125 H CA 0.575 56.597 56.048 -0.043 0.000 1.264 125 H CB 1.538 31.220 29.762 -0.133 0.000 1.413 125 H HN 0.329 nan 8.280 nan 0.000 0.465 126 T N -0.109 114.495 114.554 0.085 0.000 2.959 126 T HA 0.262 4.611 4.350 -0.001 0.000 0.254 126 T C 0.842 175.510 174.700 -0.053 0.000 1.003 126 T CA 0.014 62.114 62.100 0.001 0.000 0.950 126 T CB 0.503 69.384 68.868 0.020 0.000 1.090 126 T HN 0.277 nan 8.240 nan 0.000 0.503 127 I N 2.688 123.266 120.570 0.014 0.000 2.307 127 I HA 0.450 4.619 4.170 -0.001 0.000 0.289 127 I C -0.856 175.173 176.117 -0.146 0.000 1.021 127 I CA -0.847 60.410 61.300 -0.071 0.000 1.224 127 I CB 1.291 39.300 38.000 0.015 0.000 1.376 127 I HN 0.073 nan 8.210 nan 0.000 0.470 128 L N 5.710 126.821 121.223 -0.186 0.000 2.362 128 L HA 0.477 4.817 4.340 -0.001 0.000 0.271 128 L C -0.114 176.770 176.870 0.024 0.000 1.002 128 L CA -1.093 53.676 54.840 -0.118 0.000 0.818 128 L CB 1.962 43.989 42.059 -0.054 0.000 1.298 128 L HN 0.434 nan 8.230 nan 0.000 0.420 129 K N 2.464 122.832 120.400 -0.052 0.000 2.402 129 K HA 0.207 4.527 4.320 -0.001 0.000 0.285 129 K C -0.750 175.913 176.600 0.104 0.000 1.054 129 K CA -0.275 56.011 56.287 -0.001 0.000 1.001 129 K CB 0.454 32.904 32.500 -0.083 0.000 0.946 129 K HN 0.361 nan 8.250 nan 0.000 0.473 130 L N 6.910 128.193 121.223 0.100 0.000 2.278 130 L HA 0.457 4.796 4.340 -0.001 0.000 0.287 130 L C -1.426 175.461 176.870 0.029 0.000 1.072 130 L CA 0.228 55.033 54.840 -0.058 0.000 0.819 130 L CB -0.066 41.828 42.059 -0.275 0.000 1.176 130 L HN 0.699 nan 8.230 nan 0.000 0.435 131 F N 7.175 127.022 119.950 -0.172 0.000 2.604 131 F HA 0.648 5.174 4.527 -0.001 0.000 0.316 131 F C -2.632 173.093 175.800 -0.125 0.000 1.136 131 F CA -1.755 56.172 58.000 -0.122 0.000 0.989 131 F CB 1.695 40.651 39.000 -0.073 0.000 1.258 131 F HN 0.381 nan 8.300 nan 0.000 0.451 132 P HA 0.316 nan 4.420 nan 0.000 0.292 132 P C 0.408 177.561 177.300 -0.245 0.000 1.287 132 P CA -0.255 62.427 63.100 -0.697 0.000 0.800 132 P CB 1.563 32.792 31.700 -0.786 0.000 0.945 133 G N 2.584 111.348 108.800 -0.060 0.000 2.509 133 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 133 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 133 G C 1.038 176.049 174.900 0.183 0.000 1.124 133 G CA 0.351 45.511 45.100 0.100 0.000 0.776 133 G HN 0.450 nan 8.290 nan 0.000 0.547 134 E N -0.203 120.035 120.200 0.063 0.000 2.153 134 E HA -0.045 4.305 4.350 -0.001 0.000 0.194 134 E C 2.542 179.140 176.600 -0.003 0.000 0.988 134 E CA 0.830 57.262 56.400 0.052 0.000 0.811 134 E CB 0.031 29.734 29.700 0.005 0.000 0.746 134 E HN 0.359 nan 8.360 nan 0.000 0.466 135 V N 0.038 119.913 119.914 -0.065 0.000 2.492 135 V HA -0.029 4.090 4.120 -0.001 0.000 0.241 135 V C 0.991 177.034 176.094 -0.085 0.000 1.041 135 V CA 0.732 62.981 62.300 -0.085 0.000 1.057 135 V CB 0.279 32.021 31.823 -0.134 0.000 0.711 135 V HN 0.153 nan 8.190 nan 0.000 0.468 136 V N 0.255 120.083 119.914 -0.143 0.000 2.218 136 V HA 0.803 4.922 4.120 -0.001 0.000 0.261 136 V C 0.579 176.658 176.094 -0.026 0.000 1.142 136 V CA -0.237 61.943 62.300 -0.199 0.000 0.965 136 V CB -0.320 31.082 31.823 -0.701 0.000 1.190 136 V HN 0.170 nan 8.190 nan 0.000 0.478 137 G N 4.150 112.953 108.800 0.004 0.000 2.494 137 G HA2 0.451 4.410 3.960 -0.001 0.000 0.270 137 G HA3 0.451 4.410 3.960 -0.001 0.000 0.270 137 G C -1.377 173.317 174.900 -0.343 0.000 1.423 137 G CA -1.180 43.840 45.100 -0.133 0.000 1.055 137 G HN 0.489 nan 8.290 nan 0.000 0.536 138 P HA -0.151 nan 4.420 nan 0.000 0.217 138 P C 1.911 179.096 177.300 -0.192 0.000 1.151 138 P CA 1.220 63.940 63.100 -0.634 0.000 0.849 138 P CB 0.181 31.449 31.700 -0.719 0.000 0.787 139 Q N -2.107 117.606 119.800 -0.144 0.000 2.170 139 Q HA -0.145 4.194 4.340 -0.001 0.000 0.203 139 Q C 2.031 178.047 176.000 0.028 0.000 0.976 139 Q CA 1.186 56.961 55.803 -0.046 0.000 0.858 139 Q CB -1.040 27.674 28.738 -0.040 0.000 0.907 139 Q HN 0.349 nan 8.270 nan 0.000 0.433 140 F N 0.904 120.805 119.950 -0.081 0.000 2.113 140 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 140 F C 2.143 177.926 175.800 -0.028 0.000 1.103 140 F CA 0.884 58.848 58.000 -0.059 0.000 1.248 140 F CB -0.147 38.789 39.000 -0.106 0.000 0.999 140 F HN -0.190 nan 8.300 nan 0.000 0.475 141 V N 0.171 120.210 119.914 0.210 0.000 2.282 141 V HA -0.372 3.747 4.120 -0.001 0.000 0.249 141 V C 2.512 178.705 176.094 0.164 0.000 1.057 141 V CA 2.369 64.808 62.300 0.231 0.000 1.032 141 V CB -1.344 30.657 31.823 0.296 0.000 0.645 141 V HN 0.301 nan 8.190 nan 0.000 0.447 142 K N -0.482 119.966 120.400 0.079 0.000 2.057 142 K HA -0.050 4.269 4.320 -0.001 0.000 0.206 142 K C 2.329 178.934 176.600 0.010 0.000 1.050 142 K CA 1.334 57.649 56.287 0.047 0.000 0.935 142 K CB -0.820 31.688 32.500 0.014 0.000 0.715 142 K HN 0.658 nan 8.250 nan 0.000 0.439 143 A N 0.377 123.169 122.820 -0.047 0.000 1.972 143 A HA -0.068 4.251 4.320 -0.001 0.000 0.219 143 A C 2.152 179.686 177.584 -0.083 0.000 1.169 143 A CA 1.778 53.761 52.037 -0.091 0.000 0.635 143 A CB -0.414 18.498 19.000 -0.146 0.000 0.810 143 A HN 0.435 nan 8.150 nan 0.000 0.446 144 M N -0.662 118.904 119.600 -0.057 0.000 2.476 144 M HA -0.007 4.472 4.480 -0.001 0.000 0.262 144 M C 1.790 178.190 176.300 0.167 0.000 1.079 144 M CA 1.121 56.506 55.300 0.142 0.000 1.104 144 M CB -0.902 31.891 32.600 0.321 0.000 1.409 144 M HN 0.350 nan 8.290 nan 0.000 0.467 145 K N 1.167 121.627 120.400 0.101 0.000 1.991 145 K HA -0.059 4.261 4.320 -0.001 0.000 0.212 145 K C 1.923 178.529 176.600 0.011 0.000 1.049 145 K CA 2.091 58.424 56.287 0.077 0.000 0.932 145 K CB -1.210 31.328 32.500 0.065 0.000 0.717 145 K HN 0.279 nan 8.250 nan 0.000 0.441 146 G N 1.404 110.183 108.800 -0.036 0.000 2.639 146 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 146 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 146 G C -0.856 173.940 174.900 -0.174 0.000 1.267 146 G CA 1.283 46.331 45.100 -0.087 0.000 0.801 146 G HN 0.452 nan 8.290 nan 0.000 0.592 147 P HA -0.048 nan 4.420 nan 0.000 0.216 147 P C 0.091 176.915 177.300 -0.793 0.000 1.150 147 P CA 1.062 63.740 63.100 -0.703 0.000 0.837 147 P CB -0.084 30.934 31.700 -1.136 0.000 0.786 148 F N -0.207 119.738 119.950 -0.008 0.000 2.542 148 F HA 0.354 4.881 4.527 -0.000 0.000 0.323 148 F C -1.605 174.185 175.800 -0.017 0.000 1.411 148 F CA -2.516 55.478 58.000 -0.010 0.000 1.124 148 F CB 0.550 39.549 39.000 -0.002 0.000 1.331 148 F HN -0.076 nan 8.300 nan 0.000 0.560 149 P HA -0.095 nan 4.420 nan 0.000 0.225 149 P C 0.637 177.964 177.300 0.045 0.000 1.148 149 P CA 1.233 64.363 63.100 0.049 0.000 0.779 149 P CB 0.448 32.158 31.700 0.016 0.000 0.780 150 N N -0.776 117.953 118.700 0.050 0.000 2.236 150 N HA 0.058 4.797 4.740 -0.001 0.000 0.196 150 N C 0.200 175.704 175.510 -0.011 0.000 1.114 150 N CA 0.076 53.139 53.050 0.021 0.000 0.859 150 N CB 0.470 38.970 38.487 0.023 0.000 0.982 150 N HN 0.037 nan 8.380 nan 0.000 0.493 151 V N 1.614 121.510 119.914 -0.030 0.000 2.583 151 V HA 0.180 4.299 4.120 -0.001 0.000 0.287 151 V C 0.212 176.156 176.094 -0.249 0.000 1.051 151 V CA -0.129 62.061 62.300 -0.184 0.000 1.010 151 V CB 1.128 32.785 31.823 -0.276 0.000 0.988 151 V HN -0.011 nan 8.190 nan 0.000 0.478 152 K N 4.331 124.539 120.400 -0.320 0.000 2.426 152 K HA 0.556 4.876 4.320 -0.001 0.000 0.254 152 K C -1.441 174.974 176.600 -0.308 0.000 0.936 152 K CA -0.390 55.770 56.287 -0.212 0.000 0.801 152 K CB 1.847 34.302 32.500 -0.075 0.000 1.139 152 K HN 0.376 nan 8.250 nan 0.000 0.424 153 F N 1.258 121.227 119.950 0.032 0.000 2.397 153 F HA 0.386 4.912 4.527 -0.001 0.000 0.331 153 F C 0.217 175.981 175.800 -0.061 0.000 1.090 153 F CA -0.881 57.122 58.000 0.006 0.000 1.065 153 F CB 1.583 40.632 39.000 0.081 0.000 1.184 153 F HN 0.050 nan 8.300 nan 0.000 0.499 154 V N 4.786 124.776 119.914 0.125 0.000 2.385 154 V HA 0.293 4.413 4.120 -0.001 0.000 0.277 154 V C -2.297 173.748 176.094 -0.081 0.000 1.012 154 V CA -1.689 60.597 62.300 -0.023 0.000 0.832 154 V CB 1.178 32.974 31.823 -0.046 0.000 1.028 154 V HN 0.504 nan 8.190 nan 0.000 0.436 155 P HA 0.300 nan 4.420 nan 0.000 0.275 155 P C -0.349 176.792 177.300 -0.265 0.000 1.228 155 P CA 0.067 62.965 63.100 -0.336 0.000 0.786 155 P CB 1.360 32.548 31.700 -0.853 0.000 0.927 156 T N 0.694 115.190 114.554 -0.096 0.000 2.841 156 T HA 0.662 5.011 4.350 -0.001 0.000 0.283 156 T C -0.221 174.546 174.700 0.112 0.000 1.000 156 T CA 0.098 62.187 62.100 -0.018 0.000 0.977 156 T CB 1.207 70.078 68.868 0.005 0.000 0.979 156 T HN 0.838 nan 8.240 nan 0.000 0.446 157 G N 0.656 109.495 108.800 0.065 0.000 2.895 157 G HA2 0.375 4.335 3.960 -0.001 0.000 0.686 157 G HA3 0.375 4.335 3.960 -0.001 0.000 0.686 157 G C 0.628 175.575 174.900 0.079 0.000 1.108 157 G CA -0.086 45.074 45.100 0.100 0.000 0.761 157 G HN 1.759 nan 8.290 nan 0.000 0.611 158 G N -1.333 107.549 108.800 0.136 0.000 2.147 158 G HA2 0.122 4.082 3.960 -0.001 0.000 0.244 158 G HA3 0.122 4.082 3.960 -0.001 0.000 0.244 158 G C 0.314 175.473 174.900 0.432 0.000 1.005 158 G CA 0.751 46.011 45.100 0.267 0.000 0.713 158 G HN 1.972 nan 8.290 nan 0.000 0.515 159 V N 1.185 121.230 119.914 0.217 0.000 2.409 159 V HA 0.706 4.825 4.120 -0.001 0.000 0.291 159 V C 0.069 176.340 176.094 0.295 0.000 1.020 159 V CA -0.349 62.085 62.300 0.223 0.000 0.848 159 V CB 1.537 33.276 31.823 -0.140 0.000 0.990 159 V HN 0.691 nan 8.190 nan 0.000 0.430 160 N N 3.721 122.658 118.700 0.395 0.000 3.102 160 N HA 0.522 5.261 4.740 -0.001 0.000 0.299 160 N C 0.448 176.168 175.510 0.349 0.000 1.482 160 N CA -1.019 52.284 53.050 0.422 0.000 0.785 160 N CB 1.092 39.727 38.487 0.247 0.000 1.680 160 N HN 0.238 nan 8.380 nan 0.000 0.594 161 L N -0.511 120.724 121.223 0.019 0.000 2.079 161 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 161 L C 0.734 177.600 176.870 -0.007 0.000 1.081 161 L CA 1.545 56.252 54.840 -0.221 0.000 0.752 161 L CB -0.348 41.490 42.059 -0.368 0.000 0.896 161 L HN 0.569 nan 8.230 nan 0.000 0.433 162 D N -0.518 119.911 120.400 0.047 0.000 2.234 162 D HA -0.100 4.540 4.640 -0.001 0.000 0.205 162 D C 1.496 177.853 176.300 0.094 0.000 0.962 162 D CA 0.955 54.988 54.000 0.055 0.000 0.855 162 D CB -0.178 40.647 40.800 0.042 0.000 0.951 162 D HN 0.498 nan 8.370 nan 0.000 0.500 163 N N -0.083 118.715 118.700 0.163 0.000 2.220 163 N HA -0.063 4.677 4.740 -0.001 0.000 0.195 163 N C 1.452 177.165 175.510 0.338 0.000 1.123 163 N CA -0.043 53.115 53.050 0.180 0.000 0.874 163 N CB -0.257 38.308 38.487 0.131 0.000 0.995 163 N HN -0.049 nan 8.380 nan 0.000 0.498 164 V N 0.450 120.613 119.914 0.415 0.000 2.392 164 V HA -0.276 3.844 4.120 -0.001 0.000 0.249 164 V C 1.898 178.320 176.094 0.547 0.000 1.059 164 V CA 1.841 64.470 62.300 0.548 0.000 1.051 164 V CB -0.728 31.422 31.823 0.544 0.000 0.658 164 V HN 0.556 nan 8.190 nan 0.000 0.455 165 c N -0.279 118.544 118.600 0.373 0.000 2.457 165 c HA -0.094 4.475 4.570 -0.001 0.000 0.278 165 c C 2.591 176.846 174.090 0.275 0.000 1.309 165 c CA 1.186 57.711 56.329 0.328 0.000 1.735 165 c CB -0.998 41.623 42.510 0.185 0.000 1.992 165 c HN 0.754 nan 8.230 nan 0.000 0.493 166 E N -0.503 119.799 120.200 0.170 0.000 2.085 166 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 166 E C 1.935 178.566 176.600 0.051 0.000 0.994 166 E CA 1.564 57.993 56.400 0.048 0.000 0.801 166 E CB -0.200 29.454 29.700 -0.077 0.000 0.743 166 E HN 0.799 nan 8.360 nan 0.000 0.453 167 W N -0.411 120.924 121.300 0.058 0.000 2.338 167 W HA -0.174 4.485 4.660 -0.001 0.000 0.304 167 W C 2.125 178.577 176.519 -0.112 0.000 1.212 167 W CA 0.678 57.992 57.345 -0.052 0.000 1.264 167 W CB -0.414 28.965 29.460 -0.135 0.000 1.142 167 W HN 0.131 nan 8.180 nan 0.000 0.512 168 F N 0.187 120.332 119.950 0.326 0.000 2.186 168 F HA -0.114 4.412 4.527 -0.001 0.000 0.299 168 F C 2.365 178.258 175.800 0.155 0.000 1.090 168 F CA 1.619 59.748 58.000 0.214 0.000 1.307 168 F CB -0.921 38.179 39.000 0.168 0.000 1.019 168 F HN -0.246 nan 8.300 nan 0.000 0.489 169 K N 0.488 121.054 120.400 0.278 0.000 2.103 169 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 169 K C 2.152 178.830 176.600 0.131 0.000 1.048 169 K CA 1.250 57.637 56.287 0.167 0.000 0.930 169 K CB -0.279 32.288 32.500 0.111 0.000 0.716 169 K HN 0.218 nan 8.250 nan 0.000 0.444 170 A N -0.102 122.790 122.820 0.120 0.000 2.067 170 A HA 0.071 4.391 4.320 -0.001 0.000 0.219 170 A C 1.296 178.967 177.584 0.146 0.000 1.158 170 A CA 1.311 53.408 52.037 0.101 0.000 0.661 170 A CB -0.327 18.712 19.000 0.065 0.000 0.801 170 A HN 0.567 nan 8.150 nan 0.000 0.452 171 G N -1.132 107.773 108.800 0.175 0.000 2.186 171 G HA2 0.046 4.005 3.960 -0.001 0.000 0.130 171 G HA3 0.046 4.005 3.960 -0.001 0.000 0.130 171 G C 0.163 175.174 174.900 0.185 0.000 1.031 171 G CA 0.094 45.301 45.100 0.178 0.000 0.697 171 G HN 1.601 nan 8.290 nan 0.000 0.494 172 V N -1.474 118.524 119.914 0.140 0.000 2.924 172 V HA 0.717 4.836 4.120 -0.001 0.000 0.305 172 V C 1.800 177.954 176.094 0.100 0.000 1.073 172 V CA 0.143 62.484 62.300 0.068 0.000 1.098 172 V CB 1.586 33.327 31.823 -0.137 0.000 1.000 172 V HN 0.626 nan 8.190 nan 0.000 0.484 173 L N 3.120 124.407 121.223 0.106 0.000 2.095 173 L HA 0.548 4.887 4.340 -0.001 0.000 0.204 173 L C 0.899 177.939 176.870 0.283 0.000 1.080 173 L CA 2.044 56.984 54.840 0.167 0.000 0.759 173 L CB -0.475 41.634 42.059 0.082 0.000 0.914 173 L HN 1.205 nan 8.230 nan 0.000 0.439 174 A N -1.845 121.073 122.820 0.164 0.000 2.581 174 A HA 0.657 4.976 4.320 -0.001 0.000 0.290 174 A C -1.410 176.138 177.584 -0.061 0.000 1.119 174 A CA -0.001 52.174 52.037 0.231 0.000 0.670 174 A CB 0.956 20.168 19.000 0.355 0.000 1.280 174 A HN 0.309 nan 8.150 nan 0.000 0.425 175 V N -1.641 118.267 119.914 -0.010 0.000 2.680 175 V HA 0.917 5.036 4.120 -0.001 0.000 0.309 175 V C 0.258 176.286 176.094 -0.111 0.000 1.052 175 V CA -0.082 62.100 62.300 -0.196 0.000 0.908 175 V CB 1.280 32.952 31.823 -0.252 0.000 1.001 175 V HN 1.723 nan 8.190 nan 0.000 0.431 176 G N 2.036 110.741 108.800 -0.158 0.000 2.348 176 G HA2 0.624 4.583 3.960 -0.001 0.000 0.312 176 G HA3 0.624 4.583 3.960 -0.001 0.000 0.312 176 G C -1.016 173.787 174.900 -0.161 0.000 1.126 176 G CA -0.653 44.385 45.100 -0.105 0.000 0.865 176 G HN 1.025 nan 8.290 nan 0.000 0.474 177 V N 1.927 121.740 119.914 -0.169 0.000 2.577 177 V HA 0.701 4.820 4.120 -0.001 0.000 0.303 177 V C 0.836 176.854 176.094 -0.127 0.000 1.042 177 V CA 0.046 62.221 62.300 -0.207 0.000 0.872 177 V CB 1.368 32.899 31.823 -0.488 0.000 0.998 177 V HN 0.934 nan 8.190 nan 0.000 0.423 178 G N 2.234 110.997 108.800 -0.061 0.000 3.380 178 G HA2 0.173 4.133 3.960 -0.001 0.000 0.188 178 G HA3 0.173 4.133 3.960 -0.001 0.000 0.188 178 G C 1.511 176.413 174.900 0.004 0.000 1.892 178 G CA 0.740 45.830 45.100 -0.017 0.000 0.912 178 G HN 0.840 nan 8.290 nan 0.000 0.609 179 S N 0.676 116.395 115.700 0.033 0.000 2.400 179 S HA -0.050 4.420 4.470 -0.001 0.000 0.232 179 S C 2.498 177.143 174.600 0.075 0.000 1.025 179 S CA 1.823 60.052 58.200 0.049 0.000 0.993 179 S CB -0.690 62.541 63.200 0.053 0.000 0.808 179 S HN 0.930 nan 8.310 nan 0.000 0.478 180 A N 0.839 123.720 122.820 0.101 0.000 2.084 180 A HA 0.063 4.383 4.320 -0.001 0.000 0.221 180 A C 2.143 179.877 177.584 0.249 0.000 1.161 180 A CA 1.659 53.809 52.037 0.190 0.000 0.653 180 A CB -0.542 18.624 19.000 0.277 0.000 0.802 180 A HN 0.585 nan 8.150 nan 0.000 0.457 181 L N -1.020 120.273 121.223 0.117 0.000 2.435 181 L HA 0.151 4.491 4.340 -0.001 0.000 0.195 181 L C 2.166 179.078 176.870 0.070 0.000 1.072 181 L CA 1.685 56.581 54.840 0.093 0.000 0.833 181 L CB 0.136 42.129 42.059 -0.110 0.000 1.081 181 L HN 0.294 nan 8.230 nan 0.000 0.485 182 V N -2.892 117.044 119.914 0.036 0.000 3.506 182 V HA 0.166 4.285 4.120 -0.001 0.000 0.263 182 V C 1.020 177.136 176.094 0.038 0.000 1.203 182 V CA -0.052 62.267 62.300 0.031 0.000 1.133 182 V CB -0.793 31.040 31.823 0.015 0.000 0.802 182 V HN 0.183 nan 8.190 nan 0.000 0.459 183 K N 1.186 121.614 120.400 0.047 0.000 2.205 183 K HA 0.579 4.898 4.320 -0.001 0.000 0.279 183 K C 0.467 177.094 176.600 0.044 0.000 1.027 183 K CA 0.795 57.107 56.287 0.042 0.000 0.932 183 K CB 0.984 33.511 32.500 0.044 0.000 1.032 183 K HN 0.716 nan 8.250 nan 0.000 0.466 184 G N 0.991 109.812 108.800 0.035 0.000 2.409 184 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.421 184 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.421 184 G C -0.502 174.416 174.900 0.030 0.000 1.259 184 G CA -0.492 44.628 45.100 0.033 0.000 1.011 184 G HN 0.643 nan 8.290 nan 0.000 0.497 185 T N -0.704 113.867 114.554 0.028 0.000 2.904 185 T HA 0.612 4.961 4.350 -0.001 0.000 0.290 185 T C -1.115 173.603 174.700 0.030 0.000 1.018 185 T CA -0.557 61.558 62.100 0.026 0.000 1.075 185 T CB 1.868 70.749 68.868 0.022 0.000 0.986 185 T HN 0.313 nan 8.240 nan 0.000 0.523 186 P HA -0.094 nan 4.420 nan 0.000 0.216 186 P C 1.103 178.423 177.300 0.034 0.000 1.150 186 P CA 0.997 64.118 63.100 0.035 0.000 0.843 186 P CB 0.016 31.737 31.700 0.035 0.000 0.787 187 D N -0.099 120.318 120.400 0.028 0.000 2.116 187 D HA -0.186 4.454 4.640 -0.001 0.000 0.193 187 D C 1.861 178.179 176.300 0.029 0.000 0.998 187 D CA 1.305 55.320 54.000 0.026 0.000 0.836 187 D CB -0.547 40.266 40.800 0.021 0.000 0.951 187 D HN 0.352 nan 8.370 nan 0.000 0.449 188 E N 0.183 120.402 120.200 0.032 0.000 2.106 188 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 188 E C 2.348 178.978 176.600 0.050 0.000 0.984 188 E CA 0.408 56.831 56.400 0.037 0.000 0.806 188 E CB 0.093 29.815 29.700 0.037 0.000 0.750 188 E HN 0.054 nan 8.360 nan 0.000 0.458 189 V N 1.283 121.227 119.914 0.050 0.000 2.343 189 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 189 V C 2.422 178.553 176.094 0.061 0.000 1.051 189 V CA 1.890 64.225 62.300 0.060 0.000 1.036 189 V CB -0.489 31.363 31.823 0.049 0.000 0.654 189 V HN 0.210 nan 8.190 nan 0.000 0.451 190 R N -0.235 120.293 120.500 0.047 0.000 2.081 190 R HA -0.168 4.172 4.340 -0.001 0.000 0.235 190 R C 2.323 178.647 176.300 0.040 0.000 1.131 190 R CA 1.557 57.679 56.100 0.037 0.000 0.960 190 R CB -0.070 30.247 30.300 0.028 0.000 0.856 190 R HN 0.502 nan 8.270 nan 0.000 0.436 191 E N 0.599 120.824 120.200 0.042 0.000 2.072 191 E HA -0.124 4.226 4.350 -0.001 0.000 0.190 191 E C 1.886 178.520 176.600 0.057 0.000 0.982 191 E CA 0.982 57.404 56.400 0.038 0.000 0.803 191 E CB -0.033 29.683 29.700 0.028 0.000 0.755 191 E HN 0.358 nan 8.360 nan 0.000 0.453 192 K N 0.897 121.348 120.400 0.084 0.000 2.063 192 K HA -0.100 4.219 4.320 -0.001 0.000 0.208 192 K C 2.190 178.934 176.600 0.241 0.000 1.048 192 K CA 1.253 57.628 56.287 0.146 0.000 0.928 192 K CB -0.172 32.441 32.500 0.188 0.000 0.713 192 K HN 0.036 nan 8.250 nan 0.000 0.442 193 A N 1.881 124.810 122.820 0.181 0.000 1.858 193 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 193 A C 2.063 179.734 177.584 0.145 0.000 1.190 193 A CA 1.702 53.839 52.037 0.167 0.000 0.617 193 A CB -0.435 18.610 19.000 0.075 0.000 0.827 193 A HN 0.196 nan 8.150 nan 0.000 0.443 194 K N -0.614 119.835 120.400 0.082 0.000 2.044 194 K HA -0.184 4.136 4.320 -0.001 0.000 0.210 194 K C 2.216 178.852 176.600 0.060 0.000 1.049 194 K CA 1.449 57.767 56.287 0.051 0.000 0.927 194 K CB -0.319 32.196 32.500 0.025 0.000 0.713 194 K HN 0.448 nan 8.250 nan 0.000 0.443 195 A N 0.084 122.936 122.820 0.053 0.000 1.930 195 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 195 A C 1.930 179.493 177.584 -0.036 0.000 1.175 195 A CA 1.137 53.166 52.037 -0.014 0.000 0.627 195 A CB -0.620 18.340 19.000 -0.066 0.000 0.815 195 A HN 0.259 nan 8.150 nan 0.000 0.443 196 F N 0.030 120.000 119.950 0.033 0.000 2.075 196 F HA -0.158 4.368 4.527 -0.001 0.000 0.297 196 F C 2.538 178.361 175.800 0.038 0.000 1.113 196 F CA 1.744 59.773 58.000 0.047 0.000 1.218 196 F CB -0.659 38.374 39.000 0.055 0.000 0.984 196 F HN 0.022 nan 8.300 nan 0.000 0.472 197 V N 0.107 120.161 119.914 0.233 0.000 2.282 197 V HA -0.348 3.771 4.120 -0.001 0.000 0.249 197 V C 2.325 178.458 176.094 0.065 0.000 1.057 197 V CA 2.313 64.687 62.300 0.122 0.000 1.032 197 V CB -0.731 31.141 31.823 0.082 0.000 0.645 197 V HN 0.335 nan 8.190 nan 0.000 0.447 198 E N 0.319 120.547 120.200 0.047 0.000 2.051 198 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 198 E C 2.251 178.856 176.600 0.007 0.000 0.991 198 E CA 1.433 57.842 56.400 0.014 0.000 0.799 198 E CB -0.266 29.436 29.700 0.003 0.000 0.748 198 E HN 0.326 nan 8.360 nan 0.000 0.449 199 K N 0.263 120.669 120.400 0.010 0.000 2.032 199 K HA -0.123 4.196 4.320 -0.001 0.000 0.209 199 K C 2.262 178.879 176.600 0.028 0.000 1.048 199 K CA 1.631 57.923 56.287 0.008 0.000 0.927 199 K CB -0.462 32.028 32.500 -0.017 0.000 0.712 199 K HN 0.309 nan 8.250 nan 0.000 0.441 200 I N 0.462 121.061 120.570 0.048 0.000 2.226 200 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 200 I C 2.733 178.778 176.117 -0.120 0.000 1.100 200 I CA 0.972 62.239 61.300 -0.056 0.000 1.374 200 I CB -0.266 37.683 38.000 -0.084 0.000 1.057 200 I HN 0.170 nan 8.210 nan 0.000 0.413 201 R N 1.305 121.767 120.500 -0.064 0.000 2.091 201 R HA -0.163 4.176 4.340 -0.001 0.000 0.238 201 R C 2.315 178.584 176.300 -0.052 0.000 1.136 201 R CA 1.740 57.802 56.100 -0.063 0.000 0.959 201 R CB -0.625 29.655 30.300 -0.034 0.000 0.856 201 R HN 0.440 nan 8.270 nan 0.000 0.437 202 G N 0.663 109.444 108.800 -0.031 0.000 2.442 202 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.219 202 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.219 202 G C 0.912 175.803 174.900 -0.016 0.000 1.141 202 G CA 1.054 46.144 45.100 -0.018 0.000 0.763 202 G HN 0.585 nan 8.290 nan 0.000 0.554 203 c N 0.000 118.585 118.600 -0.025 0.000 2.653 203 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 203 c CA 0.000 56.321 56.329 -0.013 0.000 1.963 203 c CB 0.000 42.535 42.510 0.042 0.000 2.134 203 c HN 0.000 nan 8.230 nan 0.000 0.568