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 1h4o_1_F DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGCSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ACLSVNDAFV TGEWGRAHKA EGKVRLLADP DATA SEQUENCE TGAFGKETDL LLDDSLVSIF GNRRLKRFSM VVQDGIVKAL NVEPDGTGLT DATA SEQUENCE CSLAPNIISQ L 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.533 177.584 -0.086 0.000 1.274 1 A CA 0.000 51.998 52.037 -0.064 0.000 0.836 1 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 2 P HA 0.299 nan 4.420 nan 0.000 0.267 2 P C 0.196 177.432 177.300 -0.106 0.000 1.205 2 P CA 0.022 63.063 63.100 -0.098 0.000 0.765 2 P CB 0.422 32.079 31.700 -0.071 0.000 0.828 3 I N 3.125 123.607 120.570 -0.147 0.000 2.813 3 I HA 0.095 4.265 4.170 -0.000 0.000 0.287 3 I C 0.526 176.588 176.117 -0.093 0.000 1.196 3 I CA 0.287 61.506 61.300 -0.135 0.000 1.421 3 I CB 0.267 38.151 38.000 -0.192 0.000 1.365 3 I HN 0.451 nan 8.210 nan 0.000 0.591 4 K N 4.838 125.199 120.400 -0.065 0.000 2.522 4 K HA 0.486 4.806 4.320 -0.000 0.000 0.275 4 K C -1.333 175.249 176.600 -0.030 0.000 1.006 4 K CA -1.018 55.244 56.287 -0.042 0.000 0.890 4 K CB 1.266 33.745 32.500 -0.035 0.000 1.475 4 K HN 0.266 nan 8.250 nan 0.000 0.441 5 V N 1.417 121.320 119.914 -0.017 0.000 2.720 5 V HA 0.129 4.249 4.120 -0.000 0.000 0.307 5 V C 1.431 177.517 176.094 -0.013 0.000 1.071 5 V CA 2.202 64.496 62.300 -0.010 0.000 1.199 5 V CB 0.067 31.888 31.823 -0.003 0.000 0.900 5 V HN 1.129 nan 8.190 nan 0.000 0.494 6 G N 3.714 112.507 108.800 -0.011 0.000 2.279 6 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.223 6 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.223 6 G C -0.011 174.882 174.900 -0.012 0.000 1.015 6 G CA 0.039 45.133 45.100 -0.010 0.000 0.621 6 G HN 0.665 nan 8.290 nan 0.000 0.506 7 D N 1.443 121.832 120.400 -0.018 0.000 2.357 7 D HA 0.577 5.217 4.640 -0.000 0.000 0.242 7 D C 0.832 177.126 176.300 -0.011 0.000 1.153 7 D CA 0.777 54.765 54.000 -0.020 0.000 0.918 7 D CB 1.149 41.928 40.800 -0.034 0.000 1.181 7 D HN 0.753 nan 8.370 nan 0.000 0.435 8 A N 1.476 124.293 122.820 -0.006 0.000 2.354 8 A HA 0.315 4.635 4.320 -0.000 0.000 0.269 8 A C 0.209 177.806 177.584 0.021 0.000 1.109 8 A CA -0.522 51.521 52.037 0.010 0.000 0.800 8 A CB 0.166 19.174 19.000 0.013 0.000 1.045 8 A HN 0.590 nan 8.150 nan 0.000 0.489 9 I N 4.264 124.863 120.570 0.049 0.000 2.598 9 I HA 0.202 4.372 4.170 -0.000 0.000 0.284 9 I C -1.625 174.560 176.117 0.112 0.000 1.140 9 I CA -1.337 60.027 61.300 0.106 0.000 1.420 9 I CB 0.777 38.857 38.000 0.132 0.000 1.387 9 I HN 0.490 nan 8.210 nan 0.000 0.553 10 P HA 0.068 nan 4.420 nan 0.000 0.271 10 P C -0.921 176.447 177.300 0.114 0.000 1.218 10 P CA -0.440 62.706 63.100 0.077 0.000 0.780 10 P CB 0.811 32.522 31.700 0.019 0.000 0.901 11 A N 3.299 126.157 122.820 0.064 0.000 3.029 11 A HA 0.254 4.574 4.320 -0.000 0.000 0.251 11 A C 0.445 178.052 177.584 0.038 0.000 1.749 11 A CA -0.311 51.754 52.037 0.047 0.000 1.386 11 A CB -1.176 17.838 19.000 0.023 0.000 1.043 11 A HN 0.362 nan 8.150 nan 0.000 0.638 12 V N 0.943 120.902 119.914 0.075 0.000 2.583 12 V HA 0.144 4.264 4.120 -0.000 0.000 0.287 12 V C 0.579 176.654 176.094 -0.031 0.000 1.051 12 V CA -0.468 61.867 62.300 0.058 0.000 1.010 12 V CB 1.439 33.365 31.823 0.173 0.000 0.988 12 V HN 0.797 nan 8.190 nan 0.000 0.478 13 E N 3.816 123.961 120.200 -0.092 0.000 2.227 13 E HA 0.564 4.913 4.350 -0.000 0.000 0.282 13 E C -0.686 175.638 176.600 -0.459 0.000 1.015 13 E CA -0.468 55.782 56.400 -0.251 0.000 0.823 13 E CB 1.595 31.164 29.700 -0.219 0.000 1.081 13 E HN 0.609 nan 8.360 nan 0.000 0.396 14 V N 0.943 120.468 119.914 -0.649 0.000 3.119 14 V HA 0.730 4.850 4.120 -0.000 0.000 0.311 14 V C -1.041 174.368 176.094 -1.140 0.000 1.259 14 V CA -0.928 60.920 62.300 -0.752 0.000 1.067 14 V CB 1.250 32.897 31.823 -0.295 0.000 1.123 14 V HN 0.588 nan 8.190 nan 0.000 0.463 15 F N -0.521 119.387 119.950 -0.070 0.000 2.588 15 F HA 0.803 5.330 4.527 -0.000 0.000 0.314 15 F C -0.166 175.578 175.800 -0.092 0.000 1.069 15 F CA -0.500 57.449 58.000 -0.085 0.000 0.931 15 F CB 2.052 40.993 39.000 -0.098 0.000 1.260 15 F HN 0.766 nan 8.300 nan 0.000 0.465 16 E N 0.414 120.661 120.200 0.078 0.000 2.265 16 E HA 0.490 4.840 4.350 -0.000 0.000 0.262 16 E C 0.457 177.056 176.600 -0.001 0.000 0.889 16 E CA 0.152 56.555 56.400 0.005 0.000 0.789 16 E CB 1.427 31.102 29.700 -0.041 0.000 1.221 16 E HN 0.842 nan 8.360 nan 0.000 0.414 17 G N 4.473 113.271 108.800 -0.003 0.000 2.640 17 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.226 17 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.226 17 G C 0.058 174.929 174.900 -0.049 0.000 1.222 17 G CA 0.562 45.663 45.100 0.002 0.000 0.729 17 G HN 0.546 nan 8.290 nan 0.000 0.516 18 E N 0.065 120.189 120.200 -0.126 0.000 2.413 18 E HA 0.440 4.790 4.350 -0.000 0.000 0.277 18 E C -2.441 173.961 176.600 -0.330 0.000 0.958 18 E CA -1.771 54.423 56.400 -0.344 0.000 0.779 18 E CB 2.362 31.953 29.700 -0.181 0.000 1.278 18 E HN 0.021 nan 8.360 nan 0.000 0.456 19 P HA -0.079 nan 4.420 nan 0.000 0.222 19 P C 1.031 178.162 177.300 -0.282 0.000 1.147 19 P CA 1.012 63.823 63.100 -0.482 0.000 0.790 19 P CB 0.159 31.540 31.700 -0.532 0.000 0.780 20 G N -1.403 107.314 108.800 -0.138 0.000 2.920 20 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.208 20 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.208 20 G C 0.475 175.416 174.900 0.068 0.000 1.159 20 G CA -0.049 45.039 45.100 -0.019 0.000 0.784 20 G HN 0.221 nan 8.290 nan 0.000 0.535 21 N N 1.641 120.391 118.700 0.084 0.000 2.500 21 N HA 0.267 5.007 4.740 -0.000 0.000 0.236 21 N C -0.397 175.187 175.510 0.123 0.000 1.022 21 N CA 0.082 53.176 53.050 0.075 0.000 0.935 21 N CB 1.325 39.827 38.487 0.025 0.000 1.147 21 N HN 0.252 nan 8.380 nan 0.000 0.512 22 K N 0.636 121.076 120.400 0.068 0.000 2.143 22 K HA 0.564 4.884 4.320 -0.000 0.000 0.272 22 K C -0.450 176.062 176.600 -0.147 0.000 1.001 22 K CA -0.646 55.597 56.287 -0.073 0.000 0.915 22 K CB 1.634 34.105 32.500 -0.049 0.000 1.047 22 K HN 0.070 nan 8.250 nan 0.000 0.458 23 V N 2.480 122.241 119.914 -0.256 0.000 2.577 23 V HA 0.171 4.291 4.120 -0.000 0.000 0.303 23 V C -0.663 175.294 176.094 -0.228 0.000 1.042 23 V CA -1.086 61.087 62.300 -0.212 0.000 0.872 23 V CB 1.707 33.404 31.823 -0.211 0.000 0.998 23 V HN 0.752 nan 8.190 nan 0.000 0.423 24 N N 4.048 122.651 118.700 -0.162 0.000 2.414 24 N HA 0.326 5.066 4.740 -0.000 0.000 0.256 24 N C 0.897 176.347 175.510 -0.099 0.000 1.029 24 N CA -0.286 52.691 53.050 -0.121 0.000 0.948 24 N CB 1.708 40.148 38.487 -0.078 0.000 1.102 24 N HN 0.686 nan 8.380 nan 0.000 0.496 25 L N 2.867 124.052 121.223 -0.064 0.000 2.127 25 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 25 L C 2.188 179.110 176.870 0.087 0.000 1.089 25 L CA 1.372 56.212 54.840 -0.000 0.000 0.757 25 L CB -0.263 41.836 42.059 0.067 0.000 0.899 25 L HN 0.614 nan 8.230 nan 0.000 0.434 26 A N -0.818 122.043 122.820 0.068 0.000 2.014 26 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 26 A C 2.170 179.784 177.584 0.049 0.000 1.163 26 A CA 1.070 53.160 52.037 0.089 0.000 0.652 26 A CB -0.162 18.873 19.000 0.059 0.000 0.808 26 A HN 0.302 nan 8.150 nan 0.000 0.449 27 E N -0.513 119.680 120.200 -0.012 0.000 2.112 27 E HA -0.084 4.265 4.350 -0.000 0.000 0.190 27 E C 1.912 178.456 176.600 -0.092 0.000 0.979 27 E CA 0.628 57.004 56.400 -0.040 0.000 0.814 27 E CB -0.443 29.223 29.700 -0.057 0.000 0.762 27 E HN 0.489 nan 8.360 nan 0.000 0.460 28 L N 0.122 121.235 121.223 -0.183 0.000 2.042 28 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 28 L C 1.517 178.083 176.870 -0.506 0.000 1.076 28 L CA 1.646 56.242 54.840 -0.407 0.000 0.749 28 L CB -0.366 41.316 42.059 -0.629 0.000 0.893 28 L HN -0.031 nan 8.230 nan 0.000 0.432 29 F N -0.586 119.345 119.950 -0.031 0.000 2.660 29 F HA 0.264 4.791 4.527 0.000 0.000 0.302 29 F C 1.056 176.851 175.800 -0.009 0.000 1.103 29 F CA -0.427 57.563 58.000 -0.018 0.000 1.340 29 F CB -0.523 38.471 39.000 -0.010 0.000 1.048 29 F HN -0.061 nan 8.300 nan 0.000 0.551 30 K N 0.314 120.770 120.400 0.094 0.000 2.322 30 K HA 0.398 4.718 4.320 -0.000 0.000 0.283 30 K C 1.250 177.879 176.600 0.049 0.000 1.042 30 K CA 0.716 57.043 56.287 0.066 0.000 0.958 30 K CB 0.444 32.961 32.500 0.029 0.000 0.984 30 K HN 0.334 nan 8.250 nan 0.000 0.473 31 G N 2.915 111.745 108.800 0.050 0.000 2.179 31 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 31 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 31 G C -0.391 174.534 174.900 0.042 0.000 1.010 31 G CA 0.840 45.962 45.100 0.037 0.000 0.736 31 G HN 0.592 nan 8.290 nan 0.000 0.513 32 K N -1.203 119.239 120.400 0.069 0.000 2.533 32 K HA 0.574 4.894 4.320 -0.000 0.000 0.272 32 K C -0.471 176.193 176.600 0.108 0.000 0.985 32 K CA -1.003 55.331 56.287 0.079 0.000 0.876 32 K CB 1.866 34.420 32.500 0.090 0.000 1.452 32 K HN 0.092 nan 8.250 nan 0.000 0.439 33 K N 0.459 120.917 120.400 0.096 0.000 2.185 33 K HA 0.592 4.911 4.320 -0.000 0.000 0.269 33 K C -0.724 175.964 176.600 0.148 0.000 0.987 33 K CA -0.427 55.917 56.287 0.095 0.000 0.865 33 K CB 1.338 33.874 32.500 0.060 0.000 1.090 33 K HN 0.734 nan 8.250 nan 0.000 0.450 34 G N 1.215 110.118 108.800 0.172 0.000 2.708 34 G HA2 0.559 4.519 3.960 -0.000 0.000 0.289 34 G HA3 0.559 4.519 3.960 -0.000 0.000 0.289 34 G C -1.715 173.229 174.900 0.074 0.000 1.416 34 G CA -0.587 44.677 45.100 0.274 0.000 0.829 34 G HN 0.443 nan 8.290 nan 0.000 0.480 35 V N 0.214 120.223 119.914 0.159 0.000 2.656 35 V HA 0.648 4.768 4.120 -0.000 0.000 0.307 35 V C -0.994 175.130 176.094 0.050 0.000 1.051 35 V CA -0.704 61.618 62.300 0.037 0.000 0.893 35 V CB 1.645 33.528 31.823 0.099 0.000 0.999 35 V HN 0.720 nan 8.190 nan 0.000 0.426 36 L N 6.513 127.688 121.223 -0.081 0.000 2.356 36 L HA 0.812 5.152 4.340 -0.000 0.000 0.277 36 L C -0.940 175.860 176.870 -0.117 0.000 0.996 36 L CA -0.170 54.632 54.840 -0.062 0.000 0.822 36 L CB 1.404 43.418 42.059 -0.075 0.000 1.256 36 L HN 0.597 nan 8.230 nan 0.000 0.413 37 F N 2.349 121.974 119.950 -0.541 0.000 2.563 37 F HA 0.984 5.511 4.527 -0.000 0.000 0.316 37 F C 0.047 175.282 175.800 -0.942 0.000 1.076 37 F CA -0.952 56.555 58.000 -0.823 0.000 0.921 37 F CB 1.471 39.980 39.000 -0.818 0.000 1.209 37 F HN 0.607 nan 8.300 nan 0.000 0.462 38 G N 1.098 109.140 108.800 -1.263 0.000 2.448 38 G HA2 0.648 4.608 3.960 -0.000 0.000 0.324 38 G HA3 0.648 4.608 3.960 -0.000 0.000 0.324 38 G C -1.525 173.279 174.900 -0.159 0.000 1.203 38 G CA -0.871 43.805 45.100 -0.707 0.000 0.954 38 G HN 1.347 nan 8.290 nan 0.000 0.480 39 V N 0.177 120.064 119.914 -0.044 0.000 2.735 39 V HA 0.633 4.753 4.120 -0.000 0.000 0.310 39 V C -2.208 173.879 176.094 -0.011 0.000 1.061 39 V CA -2.259 60.096 62.300 0.091 0.000 0.913 39 V CB 2.325 34.239 31.823 0.152 0.000 1.005 39 V HN 0.431 nan 8.190 nan 0.000 0.428 40 P HA 0.145 nan 4.420 nan 0.000 0.216 40 P C 0.642 177.701 177.300 -0.402 0.000 1.150 40 P CA 1.921 64.911 63.100 -0.184 0.000 0.837 40 P CB 0.095 31.726 31.700 -0.115 0.000 0.786 41 G N -2.175 106.417 108.800 -0.347 0.000 2.752 41 G HA2 0.533 4.493 3.960 -0.000 0.000 0.298 41 G HA3 0.533 4.493 3.960 -0.000 0.000 0.298 41 G C -1.340 173.179 174.900 -0.635 0.000 1.434 41 G CA -0.140 44.693 45.100 -0.445 0.000 1.004 41 G HN 0.150 nan 8.290 nan 0.000 0.560 42 A N 0.880 123.194 122.820 -0.844 0.000 2.498 42 A HA 0.590 4.910 4.320 -0.000 0.000 0.239 42 A C 0.810 177.812 177.584 -0.969 0.000 1.068 42 A CA 0.743 51.767 52.037 -1.688 0.000 0.766 42 A CB -0.508 17.929 19.000 -0.939 0.000 1.003 42 A HN 1.729 nan 8.150 nan 0.000 0.497 43 F N -0.814 118.341 119.950 -1.325 0.000 2.871 43 F HA -0.253 4.274 4.527 -0.000 0.000 0.326 43 F C 1.348 177.107 175.800 -0.069 0.000 0.675 43 F CA 1.329 59.158 58.000 -0.286 0.000 1.188 43 F CB -2.511 36.426 39.000 -0.106 0.000 1.567 43 F HN 0.869 nan 8.300 nan 0.000 0.325 44 T N -2.544 112.009 114.554 -0.001 0.000 2.899 44 T HA 0.476 4.826 4.350 -0.000 0.000 0.284 44 T C -1.331 173.466 174.700 0.163 0.000 1.004 44 T CA -1.438 60.734 62.100 0.121 0.000 1.043 44 T CB 2.138 71.086 68.868 0.134 0.000 1.013 44 T HN -0.235 nan 8.240 nan 0.000 0.518 45 P HA 0.015 nan 4.420 nan 0.000 0.214 45 P C 1.880 179.269 177.300 0.149 0.000 1.163 45 P CA 1.356 64.548 63.100 0.154 0.000 0.883 45 P CB -0.454 31.318 31.700 0.121 0.000 0.788 46 G N -0.732 108.149 108.800 0.135 0.000 2.418 46 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 46 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 46 G C 1.573 176.579 174.900 0.177 0.000 1.158 46 G CA 1.044 46.220 45.100 0.126 0.000 0.771 46 G HN 0.243 nan 8.290 nan 0.000 0.545 47 C N 0.718 120.152 119.300 0.224 0.000 2.425 47 C HA 0.029 4.488 4.460 -0.000 0.000 0.277 47 C C 3.354 178.577 174.990 0.388 0.000 1.280 47 C CA 1.243 60.471 59.018 0.351 0.000 1.744 47 C CB -0.779 27.136 27.740 0.291 0.000 1.989 47 C HN 0.385 nan 8.230 nan 0.000 0.491 48 S N 0.151 116.047 115.700 0.326 0.000 2.425 48 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 48 S C 1.816 176.409 174.600 -0.011 0.000 1.024 48 S CA 0.847 59.154 58.200 0.178 0.000 0.951 48 S CB -0.090 63.358 63.200 0.413 0.000 0.796 48 S HN 0.665 nan 8.310 nan 0.000 0.498 49 K N 0.186 120.642 120.400 0.093 0.000 2.284 49 K HA 0.184 4.504 4.320 -0.000 0.000 0.198 49 K C 1.377 178.002 176.600 0.041 0.000 1.048 49 K CA 0.903 57.236 56.287 0.077 0.000 0.987 49 K CB 0.207 32.764 32.500 0.096 0.000 0.800 49 K HN 0.171 nan 8.250 nan 0.000 0.486 50 T N -1.199 113.390 114.554 0.057 0.000 3.221 50 T HA 0.015 4.365 4.350 -0.000 0.000 0.250 50 T C 1.433 176.179 174.700 0.077 0.000 0.988 50 T CA 0.053 62.179 62.100 0.044 0.000 1.163 50 T CB -0.110 68.781 68.868 0.039 0.000 1.098 50 T HN 0.250 nan 8.240 nan 0.000 0.422 51 H N 0.533 119.614 119.070 0.019 0.000 2.276 51 H HA 0.007 4.563 4.556 -0.000 0.000 0.301 51 H C 2.328 177.680 175.328 0.040 0.000 1.073 51 H CA 1.295 57.366 56.048 0.038 0.000 1.311 51 H CB -0.029 29.820 29.762 0.146 0.000 1.379 51 H HN 0.065 nan 8.280 nan 0.000 0.494 52 L N 1.324 122.615 121.223 0.114 0.000 1.994 52 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 52 L C -1.026 175.802 176.870 -0.071 0.000 1.071 52 L CA 1.513 56.348 54.840 -0.009 0.000 0.745 52 L CB -1.128 40.704 42.059 -0.377 0.000 0.892 52 L HN 0.204 nan 8.230 nan 0.000 0.431 53 P HA -0.113 nan 4.420 nan 0.000 0.216 53 P C 1.661 178.914 177.300 -0.078 0.000 1.150 53 P CA 1.844 64.892 63.100 -0.087 0.000 0.837 53 P CB -0.491 31.170 31.700 -0.064 0.000 0.786 54 G N -1.248 107.484 108.800 -0.113 0.000 2.440 54 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 54 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 54 G C 1.225 175.929 174.900 -0.327 0.000 1.154 54 G CA 0.437 45.399 45.100 -0.229 0.000 0.767 54 G HN 0.171 nan 8.290 nan 0.000 0.552 55 F N 0.388 120.199 119.950 -0.233 0.000 2.259 55 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 55 F C 2.809 178.550 175.800 -0.099 0.000 1.088 55 F CA 0.492 58.361 58.000 -0.220 0.000 1.358 55 F CB -0.345 38.416 39.000 -0.397 0.000 1.040 55 F HN -0.035 nan 8.300 nan 0.000 0.505 56 V N -0.041 119.916 119.914 0.071 0.000 2.261 56 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 56 V C 2.370 178.462 176.094 -0.004 0.000 1.047 56 V CA 2.252 64.568 62.300 0.027 0.000 1.015 56 V CB -0.614 31.207 31.823 -0.005 0.000 0.642 56 V HN 0.238 nan 8.190 nan 0.000 0.446 57 E N 0.182 120.360 120.200 -0.036 0.000 2.153 57 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 57 E C 2.026 178.595 176.600 -0.053 0.000 0.988 57 E CA 1.189 57.563 56.400 -0.045 0.000 0.811 57 E CB -0.174 29.492 29.700 -0.057 0.000 0.746 57 E HN 0.570 nan 8.360 nan 0.000 0.466 58 Q N -0.474 119.277 119.800 -0.080 0.000 2.322 58 Q HA 0.222 4.562 4.340 -0.000 0.000 0.203 58 Q C 1.534 177.520 176.000 -0.024 0.000 0.923 58 Q CA 0.524 56.279 55.803 -0.080 0.000 0.949 58 Q CB 0.659 29.298 28.738 -0.164 0.000 1.039 58 Q HN 0.370 nan 8.270 nan 0.000 0.496 59 A N 1.250 124.073 122.820 0.005 0.000 1.892 59 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 59 A C 1.912 179.509 177.584 0.022 0.000 1.188 59 A CA 1.742 53.799 52.037 0.033 0.000 0.631 59 A CB -0.155 18.862 19.000 0.028 0.000 0.822 59 A HN 0.258 nan 8.150 nan 0.000 0.447 60 E N -0.217 119.987 120.200 0.006 0.000 2.072 60 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 60 E C 2.243 178.845 176.600 0.003 0.000 0.985 60 E CA 1.207 57.609 56.400 0.004 0.000 0.801 60 E CB -0.439 29.259 29.700 -0.003 0.000 0.750 60 E HN 0.584 nan 8.360 nan 0.000 0.452 61 A N 0.487 123.303 122.820 -0.006 0.000 1.933 61 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 61 A C 2.138 179.723 177.584 0.003 0.000 1.175 61 A CA 1.124 53.154 52.037 -0.010 0.000 0.628 61 A CB -0.608 18.374 19.000 -0.029 0.000 0.814 61 A HN 0.190 nan 8.150 nan 0.000 0.444 62 L N -0.839 120.394 121.223 0.017 0.000 2.072 62 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 62 L C 2.528 179.423 176.870 0.041 0.000 1.079 62 L CA 1.515 56.380 54.840 0.043 0.000 0.752 62 L CB -0.370 41.739 42.059 0.084 0.000 0.906 62 L HN 0.299 nan 8.230 nan 0.000 0.436 63 K N 0.155 120.575 120.400 0.034 0.000 2.097 63 K HA -0.134 4.185 4.320 -0.000 0.000 0.206 63 K C 2.151 178.764 176.600 0.021 0.000 1.049 63 K CA 1.296 57.600 56.287 0.029 0.000 0.933 63 K CB -0.261 32.252 32.500 0.022 0.000 0.717 63 K HN 0.286 nan 8.250 nan 0.000 0.442 64 A N 1.490 124.319 122.820 0.015 0.000 2.070 64 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 64 A C 1.475 179.066 177.584 0.013 0.000 1.159 64 A CA 1.241 53.284 52.037 0.010 0.000 0.656 64 A CB -0.023 18.980 19.000 0.004 0.000 0.800 64 A HN 0.086 nan 8.150 nan 0.000 0.453 65 K N -1.070 119.341 120.400 0.018 0.000 2.410 65 K HA 0.219 4.539 4.320 -0.000 0.000 0.200 65 K C 0.921 177.537 176.600 0.026 0.000 1.023 65 K CA 0.598 56.897 56.287 0.020 0.000 1.149 65 K CB 0.062 32.575 32.500 0.022 0.000 0.859 65 K HN 0.672 nan 8.250 nan 0.000 0.514 66 G N 1.178 109.994 108.800 0.027 0.000 2.143 66 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.249 66 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.249 66 G C 0.167 175.092 174.900 0.042 0.000 0.981 66 G CA 0.013 45.132 45.100 0.030 0.000 0.665 66 G HN 0.143 nan 8.290 nan 0.000 0.528 67 V N 0.920 120.864 119.914 0.051 0.000 2.470 67 V HA 0.252 4.372 4.120 -0.000 0.000 0.276 67 V C 1.307 177.441 176.094 0.066 0.000 1.040 67 V CA 0.758 63.100 62.300 0.071 0.000 1.008 67 V CB 1.472 33.347 31.823 0.087 0.000 0.990 67 V HN 0.506 nan 8.190 nan 0.000 0.477 68 Q N 3.285 123.128 119.800 0.072 0.000 2.378 68 Q HA 0.294 4.634 4.340 -0.000 0.000 0.216 68 Q C -0.036 175.987 176.000 0.039 0.000 0.892 68 Q CA 0.296 56.127 55.803 0.047 0.000 0.931 68 Q CB 1.680 30.440 28.738 0.036 0.000 1.086 68 Q HN 0.554 nan 8.270 nan 0.000 0.528 69 V N 0.330 120.288 119.914 0.073 0.000 2.851 69 V HA 0.438 4.558 4.120 -0.000 0.000 0.307 69 V C -1.762 174.408 176.094 0.125 0.000 1.129 69 V CA -0.727 61.597 62.300 0.040 0.000 0.932 69 V CB 2.400 34.178 31.823 -0.076 0.000 1.024 69 V HN -0.204 nan 8.190 nan 0.000 0.426 70 V N 5.535 125.493 119.914 0.074 0.000 2.525 70 V HA 0.929 5.049 4.120 -0.000 0.000 0.299 70 V C 0.027 176.121 176.094 0.001 0.000 1.034 70 V CA 0.028 62.387 62.300 0.099 0.000 0.863 70 V CB 1.518 33.418 31.823 0.128 0.000 0.999 70 V HN 1.229 nan 8.190 nan 0.000 0.423 71 A N 3.268 126.060 122.820 -0.047 0.000 2.386 71 A HA 0.776 5.096 4.320 -0.000 0.000 0.311 71 A C -0.746 176.480 177.584 -0.596 0.000 1.068 71 A CA -0.498 51.402 52.037 -0.228 0.000 0.743 71 A CB 1.725 20.629 19.000 -0.160 0.000 1.258 71 A HN 1.013 nan 8.150 nan 0.000 0.429 72 C N 3.620 122.447 119.300 -0.787 0.000 2.322 72 C HA 0.774 5.234 4.460 -0.000 0.000 0.324 72 C C -0.810 173.811 174.990 -0.615 0.000 1.284 72 C CA -0.541 57.722 59.018 -1.257 0.000 1.606 72 C CB -0.288 26.754 27.740 -1.164 0.000 2.251 72 C HN 0.905 nan 8.230 nan 0.000 0.502 73 L N 6.372 127.268 121.223 -0.545 0.000 2.329 73 L HA 0.832 5.172 4.340 -0.000 0.000 0.279 73 L C 0.045 176.808 176.870 -0.179 0.000 1.014 73 L CA 0.719 55.384 54.840 -0.291 0.000 0.814 73 L CB 1.992 43.886 42.059 -0.274 0.000 1.257 73 L HN 0.933 nan 8.230 nan 0.000 0.424 74 S N 2.618 118.260 115.700 -0.096 0.000 2.588 74 S HA 0.616 5.086 4.470 -0.000 0.000 0.275 74 S C -0.964 173.612 174.600 -0.040 0.000 1.130 74 S CA -0.864 57.290 58.200 -0.076 0.000 0.855 74 S CB 1.534 64.656 63.200 -0.131 0.000 1.116 74 S HN 0.302 nan 8.310 nan 0.000 0.472 75 V N 2.827 122.710 119.914 -0.051 0.000 2.276 75 V HA 0.411 4.531 4.120 -0.000 0.000 0.249 75 V C -0.275 175.790 176.094 -0.048 0.000 1.160 75 V CA 0.019 62.304 62.300 -0.024 0.000 1.042 75 V CB -1.422 30.389 31.823 -0.021 0.000 1.224 75 V HN 0.862 nan 8.190 nan 0.000 0.496 76 N N 1.637 120.328 118.700 -0.015 0.000 2.825 76 N HA 0.415 5.154 4.740 -0.000 0.000 0.253 76 N C -1.263 174.265 175.510 0.030 0.000 1.426 76 N CA -0.982 52.066 53.050 -0.003 0.000 0.851 76 N CB 1.831 40.308 38.487 -0.017 0.000 1.470 76 N HN 0.641 nan 8.380 nan 0.000 0.517 77 D N -0.407 120.019 120.400 0.043 0.000 2.344 77 D HA 0.396 5.036 4.640 -0.000 0.000 0.244 77 D C 0.568 176.887 176.300 0.031 0.000 1.134 77 D CA -0.698 53.319 54.000 0.028 0.000 0.930 77 D CB 0.894 41.731 40.800 0.063 0.000 1.175 77 D HN 0.526 nan 8.370 nan 0.000 0.437 78 A N 0.706 123.483 122.820 -0.072 0.000 2.066 78 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 78 A C 1.640 179.187 177.584 -0.062 0.000 1.157 78 A CA 0.549 52.536 52.037 -0.082 0.000 0.670 78 A CB -0.906 18.000 19.000 -0.156 0.000 0.804 78 A HN 0.580 nan 8.150 nan 0.000 0.453 79 F N -0.176 119.807 119.950 0.055 0.000 2.075 79 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 79 F C 2.470 178.345 175.800 0.124 0.000 1.113 79 F CA 1.494 59.535 58.000 0.068 0.000 1.218 79 F CB -0.964 38.060 39.000 0.040 0.000 0.984 79 F HN 0.027 nan 8.300 nan 0.000 0.472 80 V N 0.159 120.269 119.914 0.327 0.000 2.287 80 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 80 V C 2.574 178.891 176.094 0.371 0.000 1.053 80 V CA 2.488 64.992 62.300 0.340 0.000 1.027 80 V CB -1.427 30.544 31.823 0.246 0.000 0.646 80 V HN 0.575 nan 8.190 nan 0.000 0.447 81 T N -1.453 113.244 114.554 0.239 0.000 2.821 81 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 81 T C 1.966 176.806 174.700 0.233 0.000 1.046 81 T CA 1.497 63.742 62.100 0.243 0.000 1.139 81 T CB -0.817 68.140 68.868 0.148 0.000 0.871 81 T HN 0.477 nan 8.240 nan 0.000 0.454 82 G N 1.328 110.238 108.800 0.184 0.000 2.418 82 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.217 82 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.217 82 G C 1.699 176.707 174.900 0.181 0.000 1.158 82 G CA 0.511 45.698 45.100 0.145 0.000 0.771 82 G HN 0.445 nan 8.290 nan 0.000 0.545 83 E N -0.230 120.137 120.200 0.277 0.000 2.106 83 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 83 E C 2.007 178.824 176.600 0.361 0.000 0.984 83 E CA 0.606 57.203 56.400 0.328 0.000 0.806 83 E CB -0.313 29.626 29.700 0.398 0.000 0.750 83 E HN 0.625 nan 8.360 nan 0.000 0.458 84 W N 1.844 123.177 121.300 0.056 0.000 2.355 84 W HA -0.091 4.569 4.660 -0.000 0.000 0.309 84 W C 2.350 178.808 176.519 -0.101 0.000 1.206 84 W CA 2.244 59.352 57.345 -0.395 0.000 1.284 84 W CB -0.893 28.167 29.460 -0.667 0.000 1.145 84 W HN 0.083 nan 8.180 nan 0.000 0.502 85 G N 0.252 109.007 108.800 -0.075 0.000 2.446 85 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 85 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 85 G C 1.639 176.475 174.900 -0.107 0.000 1.168 85 G CA 1.201 46.198 45.100 -0.171 0.000 0.771 85 G HN 0.292 nan 8.290 nan 0.000 0.551 86 R N 0.452 120.935 120.500 -0.029 0.000 2.096 86 R HA 0.034 4.374 4.340 -0.000 0.000 0.235 86 R C 2.915 179.172 176.300 -0.071 0.000 1.127 86 R CA 1.084 57.172 56.100 -0.021 0.000 0.968 86 R CB -0.323 29.997 30.300 0.033 0.000 0.861 86 R HN 0.352 nan 8.270 nan 0.000 0.440 87 A N 0.226 122.981 122.820 -0.109 0.000 2.121 87 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 87 A C 0.889 178.098 177.584 -0.626 0.000 1.154 87 A CA 1.061 52.936 52.037 -0.270 0.000 0.679 87 A CB -0.162 18.727 19.000 -0.185 0.000 0.795 87 A HN 0.322 nan 8.150 nan 0.000 0.458 88 H N -1.008 117.951 119.070 -0.185 0.000 2.581 88 H HA 0.200 4.756 4.556 0.000 0.000 0.275 88 H C -0.380 174.862 175.328 -0.144 0.000 1.126 88 H CA -0.011 55.919 56.048 -0.197 0.000 1.097 88 H CB 0.097 29.641 29.762 -0.363 0.000 1.626 88 H HN 0.495 nan 8.280 nan 0.000 0.565 89 K N 0.547 120.910 120.400 -0.062 0.000 3.156 89 K HA -0.201 4.119 4.320 -0.000 0.000 0.266 89 K C 0.975 177.554 176.600 -0.036 0.000 0.966 89 K CA 0.385 56.648 56.287 -0.041 0.000 0.719 89 K CB -1.109 31.374 32.500 -0.029 0.000 1.333 89 K HN 0.395 nan 8.250 nan 0.000 0.468 90 A N 0.664 123.452 122.820 -0.054 0.000 2.167 90 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 90 A C 0.845 178.404 177.584 -0.042 0.000 1.151 90 A CA 0.369 52.371 52.037 -0.058 0.000 0.735 90 A CB -0.019 18.918 19.000 -0.106 0.000 0.802 90 A HN 0.536 nan 8.150 nan 0.000 0.467 91 E N -0.271 119.908 120.200 -0.035 0.000 2.480 91 E HA 0.255 4.605 4.350 -0.000 0.000 0.258 91 E C 1.231 177.818 176.600 -0.022 0.000 0.984 91 E CA 0.641 57.025 56.400 -0.027 0.000 0.930 91 E CB -0.075 29.613 29.700 -0.020 0.000 0.936 91 E HN 0.661 nan 8.360 nan 0.000 0.466 92 G N 4.284 113.070 108.800 -0.023 0.000 2.184 92 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 92 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 92 G C 0.784 175.678 174.900 -0.010 0.000 0.975 92 G CA 0.741 45.830 45.100 -0.018 0.000 0.642 92 G HN 0.603 nan 8.290 nan 0.000 0.536 93 K N -1.244 119.151 120.400 -0.009 0.000 2.380 93 K HA 0.447 4.767 4.320 -0.000 0.000 0.200 93 K C 0.335 176.948 176.600 0.023 0.000 1.201 93 K CA 0.821 57.114 56.287 0.009 0.000 0.916 93 K CB 1.292 33.798 32.500 0.010 0.000 1.187 93 K HN 0.326 nan 8.250 nan 0.000 0.498 94 V N 3.561 123.474 119.914 -0.001 0.000 2.668 94 V HA 0.292 4.412 4.120 -0.000 0.000 0.304 94 V C -0.742 175.308 176.094 -0.073 0.000 1.071 94 V CA -1.047 61.248 62.300 -0.009 0.000 0.894 94 V CB 2.254 34.095 31.823 0.031 0.000 1.008 94 V HN 0.148 nan 8.190 nan 0.000 0.425 95 R N 4.253 124.691 120.500 -0.103 0.000 2.298 95 R HA 0.427 4.767 4.340 -0.000 0.000 0.310 95 R C -0.959 175.240 176.300 -0.167 0.000 1.068 95 R CA -0.579 55.445 56.100 -0.127 0.000 0.957 95 R CB 0.937 31.149 30.300 -0.147 0.000 1.003 95 R HN 0.378 nan 8.270 nan 0.000 0.454 96 L N 5.656 126.802 121.223 -0.127 0.000 2.257 96 L HA 0.417 4.757 4.340 -0.000 0.000 0.290 96 L C 0.037 176.855 176.870 -0.086 0.000 1.044 96 L CA -0.238 54.536 54.840 -0.111 0.000 0.810 96 L CB 0.732 42.768 42.059 -0.037 0.000 1.193 96 L HN 0.398 nan 8.230 nan 0.000 0.425 97 L N 3.197 124.348 121.223 -0.121 0.000 2.322 97 L HA 0.701 5.041 4.340 -0.000 0.000 0.281 97 L C 0.224 177.062 176.870 -0.053 0.000 1.014 97 L CA -0.599 54.179 54.840 -0.103 0.000 0.815 97 L CB 1.980 43.939 42.059 -0.167 0.000 1.247 97 L HN 0.619 nan 8.230 nan 0.000 0.421 98 A N 1.392 124.221 122.820 0.014 0.000 2.304 98 A HA 0.537 4.857 4.320 -0.000 0.000 0.323 98 A C -0.822 176.839 177.584 0.128 0.000 1.195 98 A CA -0.330 51.748 52.037 0.070 0.000 0.826 98 A CB 0.926 19.988 19.000 0.103 0.000 1.184 98 A HN 0.684 nan 8.150 nan 0.000 0.496 99 D N 3.327 123.786 120.400 0.098 0.000 2.443 99 D HA 0.308 4.948 4.640 -0.000 0.000 0.281 99 D C -1.792 174.580 176.300 0.119 0.000 1.210 99 D CA -1.670 52.407 54.000 0.128 0.000 0.875 99 D CB 1.128 41.982 40.800 0.089 0.000 1.125 99 D HN 0.189 nan 8.370 nan 0.000 0.503 100 P HA -0.111 nan 4.420 nan 0.000 0.218 100 P C 1.100 178.438 177.300 0.063 0.000 1.149 100 P CA 1.157 64.299 63.100 0.070 0.000 0.817 100 P CB -0.008 31.712 31.700 0.034 0.000 0.785 101 T N -5.452 109.153 114.554 0.086 0.000 3.107 101 T HA 0.370 4.720 4.350 -0.000 0.000 0.249 101 T C 1.387 176.128 174.700 0.069 0.000 1.096 101 T CA 0.391 62.532 62.100 0.069 0.000 1.012 101 T CB -0.994 67.917 68.868 0.072 0.000 0.977 101 T HN 0.232 nan 8.240 nan 0.000 0.527 102 G N 0.944 109.793 108.800 0.081 0.000 2.198 102 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.260 102 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.260 102 G C 1.067 176.021 174.900 0.090 0.000 1.025 102 G CA 0.128 45.279 45.100 0.084 0.000 0.769 102 G HN 1.014 nan 8.290 nan 0.000 0.507 103 A N -0.458 122.423 122.820 0.102 0.000 1.908 103 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 103 A C 1.967 179.605 177.584 0.089 0.000 1.181 103 A CA 2.157 54.244 52.037 0.083 0.000 0.627 103 A CB -0.408 18.645 19.000 0.088 0.000 0.818 103 A HN 1.243 nan 8.150 nan 0.000 0.445 104 F N 1.083 121.037 119.950 0.006 0.000 2.102 104 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 104 F C 2.344 178.131 175.800 -0.021 0.000 1.105 104 F CA 1.634 59.632 58.000 -0.004 0.000 1.239 104 F CB -0.732 38.279 39.000 0.019 0.000 0.991 104 F HN 0.202 nan 8.300 nan 0.000 0.474 105 G N -0.047 108.791 108.800 0.063 0.000 2.422 105 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 105 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 105 G C 1.731 176.562 174.900 -0.116 0.000 1.146 105 G CA 0.851 45.929 45.100 -0.036 0.000 0.769 105 G HN 0.346 nan 8.290 nan 0.000 0.547 106 K N 0.048 120.407 120.400 -0.068 0.000 2.097 106 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 106 K C 2.321 178.851 176.600 -0.117 0.000 1.050 106 K CA 1.321 57.567 56.287 -0.068 0.000 0.938 106 K CB -0.017 32.467 32.500 -0.028 0.000 0.718 106 K HN 0.360 nan 8.250 nan 0.000 0.442 107 E N 0.367 120.464 120.200 -0.172 0.000 2.358 107 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 107 E C 1.137 177.576 176.600 -0.268 0.000 1.010 107 E CA 1.258 57.542 56.400 -0.193 0.000 0.856 107 E CB 0.252 29.845 29.700 -0.178 0.000 0.795 107 E HN 0.299 nan 8.360 nan 0.000 0.504 108 T N -3.242 111.086 114.554 -0.377 0.000 3.040 108 T HA 0.151 4.501 4.350 -0.000 0.000 0.266 108 T C 0.276 174.816 174.700 -0.266 0.000 1.005 108 T CA 0.241 62.105 62.100 -0.392 0.000 0.906 108 T CB -0.021 68.433 68.868 -0.690 0.000 1.082 108 T HN 0.077 nan 8.240 nan 0.000 0.531 109 D N 0.490 120.774 120.400 -0.194 0.000 2.772 109 D HA -0.143 4.497 4.640 -0.000 0.000 0.233 109 D C 0.305 176.534 176.300 -0.119 0.000 1.143 109 D CA 0.434 54.359 54.000 -0.124 0.000 0.700 109 D CB -1.723 39.021 40.800 -0.094 0.000 1.076 109 D HN 0.583 nan 8.370 nan 0.000 0.430 110 L N -0.425 120.709 121.223 -0.147 0.000 2.667 110 L HA 0.258 4.598 4.340 -0.000 0.000 0.232 110 L C 0.943 177.818 176.870 0.008 0.000 1.138 110 L CA -0.316 54.464 54.840 -0.100 0.000 0.921 110 L CB 0.074 42.004 42.059 -0.216 0.000 1.180 110 L HN 0.115 nan 8.230 nan 0.000 0.487 111 L N 0.565 121.790 121.223 0.004 0.000 2.395 111 L HA 0.241 4.581 4.340 -0.000 0.000 0.269 111 L C 0.301 177.197 176.870 0.042 0.000 1.133 111 L CA -0.506 54.357 54.840 0.038 0.000 0.812 111 L CB 1.010 43.086 42.059 0.028 0.000 1.125 111 L HN 0.024 nan 8.230 nan 0.000 0.452 112 L N 1.219 122.478 121.223 0.061 0.000 2.473 112 L HA 0.003 4.343 4.340 -0.000 0.000 0.265 112 L C 0.560 177.463 176.870 0.055 0.000 1.243 112 L CA -0.255 54.625 54.840 0.067 0.000 0.822 112 L CB 0.193 42.308 42.059 0.093 0.000 1.101 112 L HN 0.705 nan 8.230 nan 0.000 0.507 113 D N -0.369 120.062 120.400 0.053 0.000 2.403 113 D HA -0.069 4.571 4.640 -0.000 0.000 0.278 113 D C 0.544 176.876 176.300 0.054 0.000 1.230 113 D CA -0.139 53.887 54.000 0.043 0.000 1.062 113 D CB 0.035 40.855 40.800 0.033 0.000 1.119 113 D HN 0.633 nan 8.370 nan 0.000 0.557 114 D N -1.373 119.053 120.400 0.044 0.000 2.363 114 D HA -0.065 4.575 4.640 -0.000 0.000 0.226 114 D C 1.204 177.533 176.300 0.049 0.000 1.020 114 D CA 0.180 54.208 54.000 0.046 0.000 0.892 114 D CB -0.329 40.491 40.800 0.032 0.000 0.900 114 D HN 0.189 nan 8.370 nan 0.000 0.531 115 S N 0.169 115.898 115.700 0.050 0.000 2.419 115 S HA -0.013 4.457 4.470 -0.000 0.000 0.233 115 S C 1.753 176.374 174.600 0.036 0.000 1.016 115 S CA 0.604 58.828 58.200 0.039 0.000 0.974 115 S CB -0.079 63.144 63.200 0.039 0.000 0.786 115 S HN 0.384 nan 8.310 nan 0.000 0.492 116 L N 0.623 121.889 121.223 0.073 0.000 2.808 116 L HA 0.240 4.580 4.340 -0.000 0.000 0.246 116 L C 1.440 178.354 176.870 0.072 0.000 1.153 116 L CA -0.066 54.806 54.840 0.053 0.000 0.956 116 L CB 0.000 42.150 42.059 0.152 0.000 1.270 116 L HN 0.082 nan 8.230 nan 0.000 0.528 117 V N 0.365 120.332 119.914 0.088 0.000 2.392 117 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 117 V C 2.654 178.771 176.094 0.038 0.000 1.059 117 V CA 2.404 64.758 62.300 0.090 0.000 1.051 117 V CB -0.498 31.364 31.823 0.066 0.000 0.658 117 V HN 0.712 nan 8.190 nan 0.000 0.455 118 S N 0.844 116.540 115.700 -0.007 0.000 2.423 118 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 118 S C 1.864 176.423 174.600 -0.070 0.000 1.014 118 S CA 1.704 59.886 58.200 -0.029 0.000 0.965 118 S CB -0.596 62.584 63.200 -0.034 0.000 0.785 118 S HN 0.793 nan 8.310 nan 0.000 0.495 119 I N -4.476 116.002 120.570 -0.155 0.000 3.081 119 I HA 0.381 4.551 4.170 -0.000 0.000 0.274 119 I C 1.551 177.520 176.117 -0.247 0.000 1.178 119 I CA 0.273 61.409 61.300 -0.274 0.000 1.460 119 I CB -0.186 37.531 38.000 -0.473 0.000 1.137 119 I HN 0.042 nan 8.210 nan 0.000 0.443 120 F N 2.052 122.007 119.950 0.009 0.000 2.656 120 F HA 0.467 4.993 4.527 -0.000 0.000 0.291 120 F C 2.120 177.925 175.800 0.008 0.000 1.122 120 F CA 0.417 58.421 58.000 0.008 0.000 1.427 120 F CB 0.107 39.114 39.000 0.011 0.000 1.125 120 F HN 0.313 nan 8.300 nan 0.000 0.583 121 G N 0.471 109.376 108.800 0.176 0.000 2.234 121 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.235 121 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.235 121 G C 0.061 175.020 174.900 0.098 0.000 0.997 121 G CA 0.349 45.513 45.100 0.107 0.000 0.623 121 G HN 0.558 nan 8.290 nan 0.000 0.514 122 N N -1.567 117.211 118.700 0.130 0.000 3.308 122 N HA 0.519 5.259 4.740 -0.000 0.000 0.276 122 N C -0.852 174.723 175.510 0.108 0.000 1.533 122 N CA -1.071 52.034 53.050 0.093 0.000 0.878 122 N CB 0.312 38.837 38.487 0.065 0.000 1.566 122 N HN 0.250 nan 8.380 nan 0.000 0.546 123 R N 0.289 120.833 120.500 0.074 0.000 2.216 123 R HA 0.431 4.771 4.340 -0.000 0.000 0.332 123 R C -0.041 176.281 176.300 0.037 0.000 1.056 123 R CA -0.703 55.439 56.100 0.070 0.000 0.901 123 R CB 0.651 30.984 30.300 0.055 0.000 1.039 123 R HN 0.321 nan 8.270 nan 0.000 0.456 124 R N 2.084 122.589 120.500 0.010 0.000 2.549 124 R HA 0.339 4.678 4.340 -0.000 0.000 0.259 124 R C 0.313 176.618 176.300 0.009 0.000 1.095 124 R CA -0.936 55.122 56.100 -0.069 0.000 1.148 124 R CB 0.446 30.570 30.300 -0.294 0.000 1.181 124 R HN 0.431 nan 8.270 nan 0.000 0.571 125 L N 1.904 123.144 121.223 0.029 0.000 2.426 125 L HA 0.155 4.495 4.340 -0.000 0.000 0.271 125 L C 0.780 177.737 176.870 0.144 0.000 1.169 125 L CA 0.077 54.996 54.840 0.131 0.000 0.836 125 L CB 0.365 42.556 42.059 0.220 0.000 1.112 125 L HN 0.235 nan 8.230 nan 0.000 0.465 126 K N 2.654 123.164 120.400 0.183 0.000 2.380 126 K HA 0.068 4.388 4.320 -0.000 0.000 0.267 126 K C 0.099 176.881 176.600 0.304 0.000 0.990 126 K CA -0.153 56.253 56.287 0.199 0.000 0.946 126 K CB 0.337 32.941 32.500 0.173 0.000 0.937 126 K HN 0.437 nan 8.250 nan 0.000 0.491 127 R N 2.873 123.512 120.500 0.232 0.000 2.401 127 R HA 0.156 4.496 4.340 -0.000 0.000 0.299 127 R C -0.901 175.589 176.300 0.317 0.000 1.064 127 R CA 0.031 56.271 56.100 0.233 0.000 1.000 127 R CB 0.085 30.459 30.300 0.124 0.000 0.973 127 R HN 0.543 nan 8.270 nan 0.000 0.438 128 F N 0.438 120.531 119.950 0.239 0.000 2.686 128 F HA 0.585 5.112 4.527 -0.000 0.000 0.311 128 F C -1.562 174.398 175.800 0.268 0.000 1.128 128 F CA -0.960 57.159 58.000 0.199 0.000 0.946 128 F CB 1.385 40.477 39.000 0.154 0.000 1.336 128 F HN 0.440 nan 8.300 nan 0.000 0.457 129 S N 2.214 118.133 115.700 0.365 0.000 2.564 129 S HA 0.889 5.359 4.470 -0.000 0.000 0.274 129 S C -1.059 173.750 174.600 0.347 0.000 1.124 129 S CA -0.727 57.626 58.200 0.256 0.000 0.869 129 S CB 2.006 65.360 63.200 0.257 0.000 1.105 129 S HN 1.370 nan 8.310 nan 0.000 0.472 130 M N 0.517 120.258 119.600 0.235 0.000 2.421 130 M HA 0.708 5.188 4.480 -0.000 0.000 0.287 130 M C -1.971 174.350 176.300 0.034 0.000 1.183 130 M CA -0.955 54.436 55.300 0.151 0.000 0.916 130 M CB 1.854 34.557 32.600 0.172 0.000 1.701 130 M HN 0.361 nan 8.290 nan 0.000 0.470 131 V N 2.926 122.848 119.914 0.013 0.000 2.439 131 V HA 0.601 4.721 4.120 -0.000 0.000 0.282 131 V C -0.433 175.602 176.094 -0.097 0.000 1.039 131 V CA -0.510 61.773 62.300 -0.029 0.000 0.913 131 V CB 1.641 33.469 31.823 0.008 0.000 0.983 131 V HN 0.712 nan 8.190 nan 0.000 0.460 132 V N 5.219 125.014 119.914 -0.197 0.000 2.444 132 V HA 0.467 4.587 4.120 -0.000 0.000 0.294 132 V C -0.342 175.684 176.094 -0.113 0.000 1.022 132 V CA -0.573 61.576 62.300 -0.251 0.000 0.850 132 V CB 1.609 33.036 31.823 -0.660 0.000 0.992 132 V HN 0.909 nan 8.190 nan 0.000 0.426 133 Q N 2.940 122.716 119.800 -0.040 0.000 2.339 133 Q HA 0.334 4.674 4.340 -0.000 0.000 0.268 133 Q C -0.322 175.697 176.000 0.031 0.000 1.027 133 Q CA -0.439 55.372 55.803 0.013 0.000 0.759 133 Q CB 0.967 29.711 28.738 0.010 0.000 1.244 133 Q HN 0.839 nan 8.270 nan 0.000 0.464 134 D N 3.162 123.601 120.400 0.064 0.000 2.686 134 D HA -0.224 4.416 4.640 -0.000 0.000 0.235 134 D C 0.665 177.005 176.300 0.065 0.000 1.160 134 D CA 2.057 56.097 54.000 0.067 0.000 0.645 134 D CB -1.059 39.767 40.800 0.042 0.000 1.039 134 D HN 1.063 nan 8.370 nan 0.000 0.423 135 G N -1.424 107.428 108.800 0.087 0.000 2.199 135 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 135 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 135 G C 0.339 175.254 174.900 0.026 0.000 0.982 135 G CA 0.274 45.420 45.100 0.077 0.000 0.632 135 G HN 0.514 nan 8.290 nan 0.000 0.529 136 I N 1.674 122.247 120.570 0.005 0.000 2.412 136 I HA 0.421 4.591 4.170 -0.000 0.000 0.296 136 I C 0.916 177.015 176.117 -0.031 0.000 0.987 136 I CA -1.149 60.147 61.300 -0.008 0.000 1.180 136 I CB 1.520 39.519 38.000 -0.000 0.000 1.340 136 I HN -0.119 nan 8.210 nan 0.000 0.455 137 V N 7.736 127.632 119.914 -0.030 0.000 2.446 137 V HA 0.080 4.200 4.120 -0.000 0.000 0.276 137 V C 1.333 177.416 176.094 -0.019 0.000 1.030 137 V CA -0.010 62.270 62.300 -0.033 0.000 1.033 137 V CB 0.296 32.107 31.823 -0.021 0.000 0.993 137 V HN 0.674 nan 8.190 nan 0.000 0.477 138 K N 3.185 123.574 120.400 -0.017 0.000 2.348 138 K HA 0.464 4.784 4.320 -0.000 0.000 0.194 138 K C 0.411 177.015 176.600 0.006 0.000 1.052 138 K CA 0.633 56.917 56.287 -0.004 0.000 1.004 138 K CB 1.137 33.635 32.500 -0.003 0.000 0.873 138 K HN 0.728 nan 8.250 nan 0.000 0.523 139 A N 0.942 123.771 122.820 0.014 0.000 2.547 139 A HA 0.658 4.978 4.320 -0.000 0.000 0.297 139 A C -1.907 175.707 177.584 0.050 0.000 1.056 139 A CA -0.683 51.372 52.037 0.030 0.000 0.688 139 A CB 1.413 20.435 19.000 0.037 0.000 1.282 139 A HN 0.064 nan 8.150 nan 0.000 0.400 140 L N 2.102 123.360 121.223 0.058 0.000 2.439 140 L HA 0.618 4.958 4.340 -0.000 0.000 0.270 140 L C -1.688 175.241 176.870 0.098 0.000 0.972 140 L CA -0.321 54.569 54.840 0.084 0.000 0.836 140 L CB 1.891 43.974 42.059 0.041 0.000 1.255 140 L HN 0.637 nan 8.230 nan 0.000 0.404 141 N N 4.789 123.582 118.700 0.156 0.000 2.483 141 N HA 0.518 5.258 4.740 -0.000 0.000 0.267 141 N C -1.389 174.240 175.510 0.198 0.000 0.998 141 N CA -0.297 52.839 53.050 0.145 0.000 0.918 141 N CB 2.637 41.208 38.487 0.140 0.000 1.215 141 N HN 0.340 nan 8.380 nan 0.000 0.500 142 V N 1.786 121.787 119.914 0.145 0.000 2.448 142 V HA 0.194 4.314 4.120 -0.000 0.000 0.295 142 V C 0.333 176.493 176.094 0.111 0.000 1.025 142 V CA -0.898 61.499 62.300 0.162 0.000 0.859 142 V CB 2.005 33.893 31.823 0.108 0.000 0.988 142 V HN 0.427 nan 8.190 nan 0.000 0.431 143 E N 6.263 126.531 120.200 0.114 0.000 2.465 143 E HA 0.047 4.397 4.350 -0.000 0.000 0.260 143 E C -1.569 175.067 176.600 0.060 0.000 0.980 143 E CA -1.423 55.018 56.400 0.068 0.000 0.927 143 E CB 1.004 30.739 29.700 0.058 0.000 0.934 143 E HN 0.411 nan 8.360 nan 0.000 0.459 144 P HA -0.126 nan 4.420 nan 0.000 0.222 144 P C 0.453 177.775 177.300 0.036 0.000 1.147 144 P CA 1.092 64.214 63.100 0.035 0.000 0.790 144 P CB 0.284 31.999 31.700 0.026 0.000 0.780 145 D N -2.504 117.919 120.400 0.039 0.000 2.440 145 D HA 0.165 4.805 4.640 -0.000 0.000 0.216 145 D C 1.434 177.766 176.300 0.054 0.000 1.150 145 D CA 0.079 54.103 54.000 0.040 0.000 0.832 145 D CB -0.599 40.221 40.800 0.034 0.000 0.992 145 D HN 0.171 nan 8.370 nan 0.000 0.502 146 G N 0.696 109.534 108.800 0.064 0.000 2.302 146 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.263 146 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.263 146 G C 1.143 176.099 174.900 0.093 0.000 0.995 146 G CA 1.455 46.605 45.100 0.084 0.000 0.622 146 G HN 0.781 nan 8.290 nan 0.000 0.538 147 T N -2.548 112.053 114.554 0.077 0.000 3.046 147 T HA 0.544 4.894 4.350 -0.000 0.000 0.270 147 T C 1.541 176.273 174.700 0.053 0.000 0.920 147 T CA 1.052 63.201 62.100 0.082 0.000 0.874 147 T CB 0.470 69.399 68.868 0.103 0.000 1.214 147 T HN 1.444 nan 8.240 nan 0.000 0.536 148 G N 1.486 110.306 108.800 0.033 0.000 2.631 148 G HA2 0.532 4.492 3.960 -0.000 0.000 0.271 148 G HA3 0.532 4.492 3.960 -0.000 0.000 0.271 148 G C -0.508 174.373 174.900 -0.031 0.000 1.302 148 G CA -0.653 44.453 45.100 0.010 0.000 1.002 148 G HN 0.479 nan 8.290 nan 0.000 0.519 149 L N 1.196 122.393 121.223 -0.042 0.000 2.495 149 L HA 0.344 4.684 4.340 -0.000 0.000 0.248 149 L C 0.904 177.731 176.870 -0.073 0.000 1.229 149 L CA -0.253 54.536 54.840 -0.086 0.000 0.942 149 L CB 1.023 43.046 42.059 -0.060 0.000 1.242 149 L HN 0.890 nan 8.230 nan 0.000 0.484 150 T N -4.370 110.141 114.554 -0.072 0.000 3.236 150 T HA -0.046 4.304 4.350 -0.000 0.000 0.146 150 T C 1.584 176.258 174.700 -0.043 0.000 0.898 150 T CA 0.639 62.711 62.100 -0.047 0.000 0.882 150 T CB -0.216 68.639 68.868 -0.023 0.000 1.609 150 T HN 0.388 nan 8.240 nan 0.000 0.316 151 C N 3.156 122.447 119.300 -0.016 0.000 2.456 151 C HA 0.292 4.752 4.460 -0.000 0.000 0.279 151 C C 2.744 177.753 174.990 0.030 0.000 1.427 151 C CA 0.637 59.659 59.018 0.008 0.000 1.778 151 C CB -1.907 25.849 27.740 0.027 0.000 1.842 151 C HN 0.759 nan 8.230 nan 0.000 0.531 152 S N 0.236 115.945 115.700 0.014 0.000 2.575 152 S HA 0.318 4.788 4.470 -0.000 0.000 0.215 152 S C 0.440 175.107 174.600 0.113 0.000 0.966 152 S CA -0.225 58.022 58.200 0.079 0.000 0.911 152 S CB -0.566 62.664 63.200 0.050 0.000 0.780 152 S HN 0.705 nan 8.310 nan 0.000 0.514 153 L N 0.891 122.092 121.223 -0.037 0.000 2.453 153 L HA 0.437 4.777 4.340 -0.000 0.000 0.261 153 L C 1.919 178.631 176.870 -0.264 0.000 1.179 153 L CA -0.231 54.547 54.840 -0.104 0.000 0.813 153 L CB 0.181 42.145 42.059 -0.158 0.000 1.110 153 L HN 0.227 nan 8.230 nan 0.000 0.466 154 A N 2.598 124.939 122.820 -0.797 0.000 1.917 154 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 154 A C -0.358 176.975 177.584 -0.419 0.000 1.182 154 A CA 1.721 53.109 52.037 -1.081 0.000 0.633 154 A CB -1.649 16.475 19.000 -1.459 0.000 0.819 154 A HN 0.718 nan 8.150 nan 0.000 0.448 155 P HA -0.142 nan 4.420 nan 0.000 0.216 155 P C 1.266 178.506 177.300 -0.100 0.000 1.150 155 P CA 1.470 64.473 63.100 -0.161 0.000 0.837 155 P CB -0.107 31.515 31.700 -0.131 0.000 0.786 156 N N -0.632 118.019 118.700 -0.082 0.000 2.188 156 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 156 N C 1.589 177.097 175.510 -0.003 0.000 1.018 156 N CA 0.873 53.905 53.050 -0.031 0.000 0.858 156 N CB -0.830 37.651 38.487 -0.010 0.000 0.989 156 N HN 0.023 nan 8.380 nan 0.000 0.426 157 I N 0.086 120.661 120.570 0.009 0.000 2.315 157 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 157 I C 1.632 177.766 176.117 0.029 0.000 1.117 157 I CA 0.583 61.918 61.300 0.058 0.000 1.404 157 I CB -0.012 38.081 38.000 0.155 0.000 1.071 157 I HN 0.132 nan 8.210 nan 0.000 0.419 158 I N 0.610 121.175 120.570 -0.009 0.000 2.194 158 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 158 I C 2.742 178.856 176.117 -0.005 0.000 1.093 158 I CA 2.031 63.324 61.300 -0.012 0.000 1.355 158 I CB -1.528 36.445 38.000 -0.044 0.000 1.046 158 I HN 0.396 nan 8.210 nan 0.000 0.413 159 S N 0.072 115.766 115.700 -0.011 0.000 2.474 159 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 159 S C 1.686 176.289 174.600 0.004 0.000 0.997 159 S CA 0.823 59.019 58.200 -0.006 0.000 0.949 159 S CB -0.340 62.853 63.200 -0.011 0.000 0.766 159 S HN 0.575 nan 8.310 nan 0.000 0.517 160 Q N -0.048 119.760 119.800 0.013 0.000 2.319 160 Q HA 0.425 4.765 4.340 -0.000 0.000 0.202 160 Q C 0.200 176.213 176.000 0.021 0.000 0.896 160 Q CA -0.163 55.652 55.803 0.020 0.000 0.942 160 Q CB 0.263 29.019 28.738 0.030 0.000 1.083 160 Q HN 0.538 nan 8.270 nan 0.000 0.510 161 L N 0.000 121.236 121.223 0.021 0.000 2.949 161 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 161 L CA 0.000 54.854 54.840 0.023 0.000 0.813 161 L CB 0.000 42.076 42.059 0.028 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502