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 2vl9_1_B DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGcSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ASLSVNDAFV 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 0.000 177.548 177.584 -0.059 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 2 P HA 0.116 nan 4.420 nan 0.000 0.268 2 P C 0.144 177.387 177.300 -0.095 0.000 1.189 2 P CA -0.027 63.024 63.100 -0.082 0.000 0.771 2 P CB 0.446 32.111 31.700 -0.058 0.000 0.822 3 I N 2.151 122.638 120.570 -0.138 0.000 2.471 3 I HA 0.075 4.244 4.170 -0.001 0.000 0.286 3 I C 0.678 176.728 176.117 -0.112 0.000 1.079 3 I CA -0.142 61.071 61.300 -0.144 0.000 1.398 3 I CB 0.092 37.960 38.000 -0.219 0.000 1.403 3 I HN 0.321 nan 8.210 nan 0.000 0.530 4 K N 6.250 126.601 120.400 -0.081 0.000 2.378 4 K HA 0.445 4.764 4.320 -0.001 0.000 0.244 4 K C -0.770 175.799 176.600 -0.052 0.000 1.039 4 K CA -0.721 55.530 56.287 -0.059 0.000 0.863 4 K CB 0.889 33.365 32.500 -0.040 0.000 1.326 4 K HN 0.298 nan 8.250 nan 0.000 0.460 5 V N 0.799 120.690 119.914 -0.037 0.000 2.953 5 V HA 0.061 4.180 4.120 -0.001 0.000 0.304 5 V C 1.681 177.759 176.094 -0.026 0.000 1.138 5 V CA 2.161 64.444 62.300 -0.029 0.000 1.266 5 V CB -0.197 31.616 31.823 -0.016 0.000 0.923 5 V HN 1.124 nan 8.190 nan 0.000 0.505 6 G N 2.661 111.447 108.800 -0.022 0.000 2.304 6 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.252 6 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.252 6 G C 0.055 174.941 174.900 -0.024 0.000 1.014 6 G CA 0.224 45.313 45.100 -0.019 0.000 0.619 6 G HN 0.727 nan 8.290 nan 0.000 0.525 7 D N 2.008 122.387 120.400 -0.035 0.000 2.348 7 D HA 0.489 5.129 4.640 -0.001 0.000 0.253 7 D C 0.864 177.141 176.300 -0.040 0.000 1.161 7 D CA 0.644 54.618 54.000 -0.043 0.000 0.876 7 D CB 1.347 42.110 40.800 -0.062 0.000 1.160 7 D HN 0.650 nan 8.370 nan 0.000 0.459 8 A N 3.256 126.058 122.820 -0.030 0.000 2.524 8 A HA 0.055 4.374 4.320 -0.001 0.000 0.250 8 A C 0.379 177.950 177.584 -0.022 0.000 1.078 8 A CA -0.318 51.708 52.037 -0.019 0.000 0.761 8 A CB 0.005 18.999 19.000 -0.010 0.000 1.012 8 A HN 0.467 nan 8.150 nan 0.000 0.500 9 I N 4.486 125.048 120.570 -0.014 0.000 2.683 9 I HA 0.115 4.284 4.170 -0.001 0.000 0.286 9 I C -1.670 174.466 176.117 0.031 0.000 1.175 9 I CA -1.302 59.995 61.300 -0.004 0.000 1.429 9 I CB 0.191 38.162 38.000 -0.049 0.000 1.371 9 I HN 0.462 nan 8.210 nan 0.000 0.569 10 P HA 0.106 nan 4.420 nan 0.000 0.266 10 P C -1.133 176.211 177.300 0.074 0.000 1.193 10 P CA -0.261 62.882 63.100 0.070 0.000 0.770 10 P CB 0.460 32.240 31.700 0.134 0.000 0.836 11 A N 2.714 125.560 122.820 0.043 0.000 2.366 11 A HA 0.538 4.857 4.320 -0.001 0.000 0.322 11 A C -0.415 177.186 177.584 0.028 0.000 1.397 11 A CA -0.308 51.749 52.037 0.034 0.000 0.984 11 A CB -0.385 18.628 19.000 0.021 0.000 1.149 11 A HN 0.380 nan 8.150 nan 0.000 0.540 12 V N 0.549 120.477 119.914 0.023 0.000 2.610 12 V HA 0.409 4.528 4.120 -0.001 0.000 0.298 12 V C -0.452 175.598 176.094 -0.072 0.000 1.067 12 V CA -0.668 61.627 62.300 -0.009 0.000 0.894 12 V CB 1.286 33.127 31.823 0.030 0.000 1.015 12 V HN 0.810 nan 8.190 nan 0.000 0.432 13 E N 3.391 123.531 120.200 -0.101 0.000 1.814 13 E HA 0.431 4.780 4.350 -0.001 0.000 0.264 13 E C 0.285 176.629 176.600 -0.425 0.000 1.179 13 E CA -0.337 55.970 56.400 -0.154 0.000 0.972 13 E CB 0.961 30.627 29.700 -0.058 0.000 1.077 13 E HN 0.865 nan 8.360 nan 0.000 0.417 14 V N 0.795 120.417 119.914 -0.487 0.000 3.556 14 V HA 0.507 4.626 4.120 -0.001 0.000 0.292 14 V C -0.048 175.543 176.094 -0.838 0.000 1.030 14 V CA -0.544 61.221 62.300 -0.892 0.000 1.009 14 V CB 0.380 31.940 31.823 -0.439 0.000 1.242 14 V HN 0.263 nan 8.190 nan 0.000 0.431 15 F N -0.793 119.137 119.950 -0.034 0.000 2.579 15 F HA 0.789 5.315 4.527 -0.001 0.000 0.324 15 F C 0.032 175.806 175.800 -0.043 0.000 1.058 15 F CA -0.924 57.047 58.000 -0.048 0.000 0.944 15 F CB 1.510 40.466 39.000 -0.074 0.000 1.245 15 F HN 0.736 nan 8.300 nan 0.000 0.477 16 E N 0.006 120.291 120.200 0.142 0.000 2.275 16 E HA 0.492 4.841 4.350 -0.001 0.000 0.270 16 E C 0.562 177.189 176.600 0.046 0.000 0.882 16 E CA -0.003 56.443 56.400 0.077 0.000 0.758 16 E CB 1.794 31.523 29.700 0.048 0.000 1.195 16 E HN 0.805 nan 8.360 nan 0.000 0.419 17 G N 4.425 113.252 108.800 0.044 0.000 3.548 17 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.224 17 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.224 17 G C 0.021 174.871 174.900 -0.083 0.000 1.351 17 G CA 0.950 46.063 45.100 0.022 0.000 0.905 17 G HN 0.713 nan 8.290 nan 0.000 0.561 18 E N 0.355 120.461 120.200 -0.157 0.000 2.408 18 E HA 0.598 4.947 4.350 -0.001 0.000 0.275 18 E C -2.572 173.816 176.600 -0.354 0.000 0.935 18 E CA -1.667 54.497 56.400 -0.394 0.000 0.775 18 E CB 2.158 31.683 29.700 -0.292 0.000 1.277 18 E HN 0.117 nan 8.360 nan 0.000 0.455 19 P HA -0.099 nan 4.420 nan 0.000 0.217 19 P C 1.431 178.432 177.300 -0.499 0.000 1.150 19 P CA 1.928 64.576 63.100 -0.754 0.000 0.832 19 P CB -0.058 31.193 31.700 -0.749 0.000 0.787 20 G N 0.028 108.661 108.800 -0.279 0.000 2.503 20 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.221 20 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.221 20 G C 0.870 175.755 174.900 -0.026 0.000 1.131 20 G CA 0.443 45.466 45.100 -0.128 0.000 0.756 20 G HN 0.279 nan 8.290 nan 0.000 0.572 21 N N 1.344 120.039 118.700 -0.007 0.000 2.417 21 N HA 0.114 4.853 4.740 -0.001 0.000 0.272 21 N C -0.416 175.216 175.510 0.204 0.000 1.304 21 N CA 0.649 53.740 53.050 0.070 0.000 0.906 21 N CB 0.691 39.208 38.487 0.049 0.000 1.135 21 N HN 0.275 nan 8.380 nan 0.000 0.483 22 K N 1.213 121.703 120.400 0.149 0.000 2.334 22 K HA 0.311 4.630 4.320 -0.001 0.000 0.265 22 K C -0.509 176.131 176.600 0.066 0.000 1.039 22 K CA -0.621 55.768 56.287 0.170 0.000 0.920 22 K CB 1.124 33.698 32.500 0.123 0.000 1.160 22 K HN 0.257 nan 8.250 nan 0.000 0.451 23 V N 0.696 120.615 119.914 0.009 0.000 2.349 23 V HA 0.386 4.505 4.120 -0.001 0.000 0.284 23 V C -0.424 175.635 176.094 -0.059 0.000 1.014 23 V CA -1.078 61.204 62.300 -0.030 0.000 0.826 23 V CB 1.063 32.867 31.823 -0.032 0.000 1.009 23 V HN 0.590 nan 8.190 nan 0.000 0.431 24 N N 4.140 122.825 118.700 -0.025 0.000 2.497 24 N HA 0.285 5.024 4.740 -0.001 0.000 0.268 24 N C 0.774 176.298 175.510 0.023 0.000 1.171 24 N CA -0.236 52.807 53.050 -0.011 0.000 0.948 24 N CB 1.340 39.829 38.487 0.004 0.000 1.069 24 N HN 0.799 nan 8.380 nan 0.000 0.460 25 L N 2.449 123.694 121.223 0.037 0.000 2.217 25 L HA -0.040 4.299 4.340 -0.001 0.000 0.211 25 L C 1.918 178.894 176.870 0.176 0.000 1.107 25 L CA 0.965 55.872 54.840 0.112 0.000 0.783 25 L CB -0.383 41.692 42.059 0.026 0.000 0.919 25 L HN 0.636 nan 8.230 nan 0.000 0.442 26 A N -0.184 122.696 122.820 0.101 0.000 2.021 26 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 26 A C 2.015 179.653 177.584 0.089 0.000 1.163 26 A CA 0.818 52.912 52.037 0.096 0.000 0.676 26 A CB -0.107 18.926 19.000 0.055 0.000 0.818 26 A HN 0.399 nan 8.150 nan 0.000 0.453 27 E N -1.044 119.191 120.200 0.060 0.000 2.400 27 E HA 0.060 4.409 4.350 -0.001 0.000 0.195 27 E C 1.103 177.700 176.600 -0.005 0.000 1.012 27 E CA 0.078 56.494 56.400 0.026 0.000 0.875 27 E CB 0.121 29.827 29.700 0.009 0.000 0.859 27 E HN 0.434 nan 8.360 nan 0.000 0.498 28 L N -0.505 120.719 121.223 0.001 0.000 2.611 28 L HA 0.174 4.513 4.340 -0.001 0.000 0.229 28 L C 0.111 176.726 176.870 -0.425 0.000 1.137 28 L CA 0.973 55.713 54.840 -0.167 0.000 0.901 28 L CB 0.210 42.192 42.059 -0.129 0.000 1.098 28 L HN -0.018 nan 8.230 nan 0.000 0.456 29 F N -1.946 117.994 119.950 -0.018 0.000 3.087 29 F HA 0.263 4.789 4.527 -0.002 0.000 0.371 29 F C 0.898 176.694 175.800 -0.005 0.000 1.144 29 F CA -0.660 57.332 58.000 -0.012 0.000 1.030 29 F CB 0.139 39.127 39.000 -0.019 0.000 1.366 29 F HN -0.245 nan 8.300 nan 0.000 0.522 30 K N 0.806 121.274 120.400 0.114 0.000 2.219 30 K HA 0.301 4.620 4.320 -0.001 0.000 0.258 30 K C 1.251 177.878 176.600 0.046 0.000 1.008 30 K CA 0.900 57.230 56.287 0.073 0.000 0.928 30 K CB 0.781 33.308 32.500 0.045 0.000 0.983 30 K HN 0.328 nan 8.250 nan 0.000 0.484 31 G N 2.452 111.276 108.800 0.040 0.000 2.420 31 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.305 31 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.305 31 G C 0.068 174.982 174.900 0.023 0.000 0.971 31 G CA 1.567 46.683 45.100 0.027 0.000 0.843 31 G HN 0.656 nan 8.290 nan 0.000 0.512 32 K N -1.454 118.968 120.400 0.037 0.000 2.578 32 K HA 0.487 4.806 4.320 -0.001 0.000 0.287 32 K C -0.898 175.736 176.600 0.057 0.000 1.010 32 K CA -1.013 55.291 56.287 0.028 0.000 0.889 32 K CB 1.191 33.689 32.500 -0.004 0.000 1.514 32 K HN 0.034 nan 8.250 nan 0.000 0.424 33 K N 0.592 121.019 120.400 0.045 0.000 2.248 33 K HA 0.495 4.814 4.320 -0.001 0.000 0.281 33 K C -0.994 175.658 176.600 0.086 0.000 1.054 33 K CA -0.225 56.102 56.287 0.067 0.000 0.903 33 K CB 1.182 33.708 32.500 0.044 0.000 1.077 33 K HN 0.690 nan 8.250 nan 0.000 0.474 34 G N 1.744 110.643 108.800 0.164 0.000 2.752 34 G HA2 0.258 4.217 3.960 -0.001 0.000 0.298 34 G HA3 0.258 4.217 3.960 -0.001 0.000 0.298 34 G C -1.563 173.536 174.900 0.331 0.000 1.434 34 G CA -0.696 44.543 45.100 0.232 0.000 1.004 34 G HN 0.386 nan 8.290 nan 0.000 0.560 35 V N 2.434 122.522 119.914 0.291 0.000 2.408 35 V HA 0.346 4.465 4.120 -0.001 0.000 0.267 35 V C 0.182 176.456 176.094 0.301 0.000 1.047 35 V CA -0.549 61.907 62.300 0.261 0.000 0.937 35 V CB 1.057 33.050 31.823 0.283 0.000 0.999 35 V HN 0.679 nan 8.190 nan 0.000 0.472 36 L N 8.708 130.002 121.223 0.117 0.000 2.259 36 L HA 0.613 4.952 4.340 -0.001 0.000 0.288 36 L C -0.488 176.449 176.870 0.112 0.000 1.051 36 L CA -0.033 54.789 54.840 -0.029 0.000 0.824 36 L CB 0.160 41.871 42.059 -0.579 0.000 1.206 36 L HN 0.518 nan 8.230 nan 0.000 0.429 37 F N 2.618 122.491 119.950 -0.129 0.000 2.541 37 F HA 1.022 5.548 4.527 -0.001 0.000 0.331 37 F C 0.188 175.985 175.800 -0.004 0.000 1.057 37 F CA -1.483 56.469 58.000 -0.080 0.000 0.975 37 F CB 1.220 39.950 39.000 -0.450 0.000 1.246 37 F HN 0.585 nan 8.300 nan 0.000 0.484 38 G N 0.472 109.171 108.800 -0.169 0.000 2.701 38 G HA2 0.636 4.595 3.960 -0.001 0.000 0.300 38 G HA3 0.636 4.595 3.960 -0.001 0.000 0.300 38 G C -1.597 172.933 174.900 -0.616 0.000 1.410 38 G CA -0.464 44.288 45.100 -0.580 0.000 1.014 38 G HN 1.272 nan 8.290 nan 0.000 0.509 39 V N 0.120 119.756 119.914 -0.464 0.000 3.181 39 V HA 0.784 4.903 4.120 -0.001 0.000 0.314 39 V C -2.178 173.727 176.094 -0.315 0.000 1.173 39 V CA -2.286 59.805 62.300 -0.349 0.000 1.052 39 V CB 1.917 33.541 31.823 -0.332 0.000 1.123 39 V HN 0.415 nan 8.190 nan 0.000 0.454 40 P HA 0.196 nan 4.420 nan 0.000 0.212 40 P C 0.617 177.686 177.300 -0.385 0.000 1.180 40 P CA 2.104 65.037 63.100 -0.278 0.000 0.906 40 P CB -0.048 31.542 31.700 -0.183 0.000 0.782 41 G N -2.332 106.255 108.800 -0.356 0.000 3.214 41 G HA2 0.678 4.637 3.960 -0.001 0.000 0.188 41 G HA3 0.678 4.637 3.960 -0.001 0.000 0.188 41 G C -1.640 172.963 174.900 -0.494 0.000 1.126 41 G CA 0.062 44.926 45.100 -0.393 0.000 0.796 41 G HN 0.272 nan 8.290 nan 0.000 0.631 42 A N -2.122 120.352 122.820 -0.577 0.000 2.413 42 A HA 0.737 5.056 4.320 -0.001 0.000 0.307 42 A C -0.186 177.067 177.584 -0.551 0.000 1.087 42 A CA -0.461 50.763 52.037 -1.355 0.000 0.750 42 A CB 0.517 18.651 19.000 -1.443 0.000 1.296 42 A HN 1.415 nan 8.150 nan 0.000 0.423 43 F N -0.508 119.059 119.950 -0.638 0.000 2.973 43 F HA -0.262 4.265 4.527 -0.001 0.000 0.299 43 F C 1.471 177.366 175.800 0.158 0.000 0.737 43 F CA 1.286 59.358 58.000 0.120 0.000 1.151 43 F CB -2.327 36.665 39.000 -0.013 0.000 1.440 43 F HN 0.841 nan 8.300 nan 0.000 0.367 44 T N -1.531 113.190 114.554 0.279 0.000 2.900 44 T HA 0.384 4.733 4.350 -0.001 0.000 0.307 44 T C -0.909 173.925 174.700 0.224 0.000 1.065 44 T CA -0.764 61.501 62.100 0.275 0.000 1.105 44 T CB 1.588 70.631 68.868 0.292 0.000 0.979 44 T HN -0.083 nan 8.240 nan 0.000 0.544 45 P HA 0.194 nan 4.420 nan 0.000 0.230 45 P C 1.701 178.957 177.300 -0.072 0.000 1.168 45 P CA 0.430 63.551 63.100 0.035 0.000 0.793 45 P CB -0.250 31.483 31.700 0.055 0.000 0.851 46 G N 0.214 108.969 108.800 -0.075 0.000 2.524 46 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.215 46 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.215 46 G C 0.150 175.026 174.900 -0.040 0.000 1.239 46 G CA 0.601 45.676 45.100 -0.041 0.000 0.798 46 G HN 0.307 nan 8.290 nan 0.000 0.557 47 c N 1.330 119.914 118.600 -0.027 0.000 2.125 47 c HA 0.618 5.187 4.570 -0.001 0.000 0.355 47 c C 1.989 176.127 174.090 0.081 0.000 1.047 47 c CA -0.618 55.736 56.329 0.041 0.000 1.501 47 c CB -0.352 42.233 42.510 0.125 0.000 1.783 47 c HN 0.473 nan 8.230 nan 0.000 0.455 48 S N 1.779 117.491 115.700 0.021 0.000 2.368 48 S HA -0.152 4.317 4.470 -0.001 0.000 0.225 48 S C 2.038 176.681 174.600 0.072 0.000 1.030 48 S CA 1.370 59.587 58.200 0.028 0.000 0.999 48 S CB -0.136 63.061 63.200 -0.005 0.000 0.844 48 S HN 0.820 nan 8.310 nan 0.000 0.459 49 K N 0.428 120.862 120.400 0.057 0.000 2.525 49 K HA 0.033 4.352 4.320 -0.001 0.000 0.192 49 K C -0.297 176.365 176.600 0.102 0.000 1.029 49 K CA 0.835 57.152 56.287 0.049 0.000 1.029 49 K CB 0.000 32.512 32.500 0.020 0.000 0.814 49 K HN 0.298 nan 8.250 nan 0.000 0.503 50 T N -0.111 114.538 114.554 0.158 0.000 3.487 50 T HA 0.234 4.583 4.350 -0.001 0.000 0.287 50 T C -0.660 174.198 174.700 0.263 0.000 1.004 50 T CA -0.542 61.675 62.100 0.195 0.000 0.977 50 T CB 0.068 69.034 68.868 0.164 0.000 1.180 50 T HN 0.165 nan 8.240 nan 0.000 0.490 51 H N -0.255 118.877 119.070 0.104 0.000 3.199 51 H HA 0.364 4.919 4.556 -0.002 0.000 0.292 51 H C 0.550 175.902 175.328 0.039 0.000 1.600 51 H CA -0.861 55.237 56.048 0.083 0.000 1.235 51 H CB 1.818 31.597 29.762 0.028 0.000 1.839 51 H HN 0.081 nan 8.280 nan 0.000 0.623 52 L N 2.898 124.100 121.223 -0.034 0.000 2.017 52 L HA 0.009 4.348 4.340 -0.001 0.000 0.208 52 L C -1.035 175.695 176.870 -0.233 0.000 1.073 52 L CA 1.672 56.378 54.840 -0.224 0.000 0.745 52 L CB -1.329 40.261 42.059 -0.782 0.000 0.894 52 L HN 0.422 nan 8.230 nan 0.000 0.432 53 P HA -0.038 nan 4.420 nan 0.000 0.220 53 P C 1.423 178.657 177.300 -0.111 0.000 1.152 53 P CA 1.768 64.709 63.100 -0.264 0.000 0.812 53 P CB -0.252 31.262 31.700 -0.310 0.000 0.792 54 G N -1.861 106.905 108.800 -0.056 0.000 2.920 54 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.208 54 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.208 54 G C 0.438 175.295 174.900 -0.071 0.000 1.159 54 G CA -0.073 45.001 45.100 -0.043 0.000 0.784 54 G HN 0.184 nan 8.290 nan 0.000 0.535 55 F N 0.318 120.155 119.950 -0.187 0.000 2.850 55 F HA 0.466 4.992 4.527 -0.001 0.000 0.329 55 F C 1.048 176.713 175.800 -0.225 0.000 1.182 55 F CA -0.221 57.611 58.000 -0.280 0.000 1.270 55 F CB 1.235 39.921 39.000 -0.525 0.000 0.979 55 F HN -0.053 nan 8.300 nan 0.000 0.506 56 V N -0.950 118.934 119.914 -0.049 0.000 3.485 56 V HA 0.076 4.195 4.120 -0.001 0.000 0.280 56 V C 1.409 177.461 176.094 -0.070 0.000 1.495 56 V CA 0.574 62.849 62.300 -0.043 0.000 1.018 56 V CB 0.609 32.399 31.823 -0.054 0.000 0.818 56 V HN 0.185 nan 8.190 nan 0.000 0.436 57 E N -0.201 119.937 120.200 -0.103 0.000 2.442 57 E HA -0.028 4.321 4.350 -0.001 0.000 0.195 57 E C 1.379 177.898 176.600 -0.135 0.000 1.030 57 E CA 0.212 56.551 56.400 -0.101 0.000 0.869 57 E CB 0.218 29.862 29.700 -0.092 0.000 0.857 57 E HN 0.462 nan 8.360 nan 0.000 0.505 58 Q N -0.129 119.546 119.800 -0.208 0.000 2.444 58 Q HA 0.113 4.452 4.340 -0.001 0.000 0.206 58 Q C 1.728 177.630 176.000 -0.163 0.000 0.948 58 Q CA 0.204 55.852 55.803 -0.259 0.000 0.946 58 Q CB 0.465 28.884 28.738 -0.532 0.000 1.027 58 Q HN 0.210 nan 8.270 nan 0.000 0.513 59 A N 1.178 123.939 122.820 -0.098 0.000 1.883 59 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 59 A C 1.508 179.066 177.584 -0.043 0.000 1.186 59 A CA 1.451 53.461 52.037 -0.046 0.000 0.624 59 A CB -0.026 18.959 19.000 -0.025 0.000 0.822 59 A HN 0.182 nan 8.150 nan 0.000 0.444 60 E N -0.815 119.354 120.200 -0.051 0.000 2.463 60 E HA 0.436 4.785 4.350 -0.001 0.000 0.193 60 E C 1.290 177.859 176.600 -0.051 0.000 1.041 60 E CA 0.605 56.980 56.400 -0.042 0.000 0.879 60 E CB 0.190 29.869 29.700 -0.035 0.000 0.997 60 E HN 0.545 nan 8.360 nan 0.000 0.478 61 A N -0.276 122.500 122.820 -0.073 0.000 2.108 61 A HA 0.223 4.543 4.320 -0.001 0.000 0.206 61 A C 1.695 179.232 177.584 -0.079 0.000 1.212 61 A CA 0.112 52.101 52.037 -0.081 0.000 0.843 61 A CB 0.058 18.991 19.000 -0.111 0.000 0.902 61 A HN 0.185 nan 8.150 nan 0.000 0.477 62 L N -0.648 120.526 121.223 -0.082 0.000 2.130 62 L HA -0.001 4.338 4.340 -0.001 0.000 0.200 62 L C 2.263 179.120 176.870 -0.022 0.000 1.075 62 L CA 0.664 55.470 54.840 -0.055 0.000 0.768 62 L CB -0.378 41.651 42.059 -0.051 0.000 0.933 62 L HN 0.042 nan 8.230 nan 0.000 0.451 63 K N 0.908 121.298 120.400 -0.018 0.000 2.074 63 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 63 K C 2.148 178.740 176.600 -0.013 0.000 1.048 63 K CA 1.642 57.923 56.287 -0.009 0.000 0.926 63 K CB -0.881 31.612 32.500 -0.010 0.000 0.713 63 K HN 0.300 nan 8.250 nan 0.000 0.444 64 A N 2.194 125.001 122.820 -0.022 0.000 1.869 64 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 64 A C 1.730 179.304 177.584 -0.017 0.000 1.203 64 A CA 1.858 53.882 52.037 -0.021 0.000 0.638 64 A CB -0.396 18.587 19.000 -0.029 0.000 0.831 64 A HN 0.163 nan 8.150 nan 0.000 0.450 65 K N -0.502 119.887 120.400 -0.019 0.000 2.665 65 K HA 0.097 4.416 4.320 -0.001 0.000 0.196 65 K C 1.223 177.821 176.600 -0.003 0.000 1.021 65 K CA 0.896 57.175 56.287 -0.013 0.000 1.066 65 K CB -0.657 31.832 32.500 -0.017 0.000 0.849 65 K HN 0.920 nan 8.250 nan 0.000 0.500 66 G N -0.256 108.542 108.800 -0.002 0.000 2.339 66 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.209 66 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.209 66 G C 0.209 175.114 174.900 0.008 0.000 1.015 66 G CA -0.137 44.965 45.100 0.004 0.000 0.635 66 G HN 0.109 nan 8.290 nan 0.000 0.499 67 V N 2.050 121.972 119.914 0.014 0.000 2.902 67 V HA 0.042 4.161 4.120 -0.001 0.000 0.297 67 V C 1.425 177.528 176.094 0.014 0.000 1.230 67 V CA 1.797 64.112 62.300 0.026 0.000 1.344 67 V CB 1.176 33.020 31.823 0.034 0.000 0.889 67 V HN 0.581 nan 8.190 nan 0.000 0.515 68 Q N 2.310 122.118 119.800 0.013 0.000 2.471 68 Q HA 0.291 4.630 4.340 -0.001 0.000 0.259 68 Q C 0.154 176.138 176.000 -0.025 0.000 0.850 68 Q CA 0.416 56.214 55.803 -0.009 0.000 0.981 68 Q CB 1.562 30.289 28.738 -0.018 0.000 1.180 68 Q HN 0.619 nan 8.270 nan 0.000 0.571 69 V N 0.949 120.844 119.914 -0.031 0.000 2.656 69 V HA 0.575 4.694 4.120 -0.001 0.000 0.307 69 V C -1.415 174.691 176.094 0.020 0.000 1.051 69 V CA -0.694 61.558 62.300 -0.080 0.000 0.893 69 V CB 2.075 33.735 31.823 -0.272 0.000 0.999 69 V HN -0.108 nan 8.190 nan 0.000 0.426 70 V N 6.735 126.684 119.914 0.058 0.000 2.419 70 V HA 0.819 4.938 4.120 -0.001 0.000 0.287 70 V C 0.261 176.489 176.094 0.224 0.000 1.017 70 V CA -0.004 62.411 62.300 0.191 0.000 0.844 70 V CB 1.173 33.108 31.823 0.188 0.000 1.011 70 V HN 1.188 nan 8.190 nan 0.000 0.429 71 A N 3.077 126.095 122.820 0.331 0.000 2.337 71 A HA 0.847 5.166 4.320 -0.001 0.000 0.329 71 A C -0.039 177.584 177.584 0.065 0.000 1.146 71 A CA -0.549 51.627 52.037 0.232 0.000 0.800 71 A CB 1.773 20.965 19.000 0.319 0.000 1.220 71 A HN 0.743 nan 8.150 nan 0.000 0.472 72 S N 1.991 117.578 115.700 -0.188 0.000 2.601 72 S HA 0.487 4.957 4.470 -0.001 0.000 0.312 72 S C -0.672 173.630 174.600 -0.497 0.000 1.107 72 S CA -0.507 57.225 58.200 -0.780 0.000 1.129 72 S CB -0.199 62.729 63.200 -0.453 0.000 0.982 72 S HN 0.841 nan 8.310 nan 0.000 0.469 73 L N 5.150 126.036 121.223 -0.561 0.000 2.421 73 L HA 0.852 5.191 4.340 -0.001 0.000 0.263 73 L C -0.058 176.643 176.870 -0.282 0.000 1.122 73 L CA 0.660 55.299 54.840 -0.336 0.000 0.804 73 L CB 1.507 43.369 42.059 -0.328 0.000 1.150 73 L HN 0.780 nan 8.230 nan 0.000 0.457 74 S N 1.571 117.159 115.700 -0.185 0.000 2.636 74 S HA 0.429 4.898 4.470 -0.001 0.000 0.268 74 S C -0.442 174.088 174.600 -0.116 0.000 1.159 74 S CA -0.301 57.795 58.200 -0.173 0.000 0.815 74 S CB 0.950 64.040 63.200 -0.183 0.000 1.130 74 S HN 0.384 nan 8.310 nan 0.000 0.471 75 V N 1.603 121.441 119.914 -0.126 0.000 3.331 75 V HA 0.319 4.439 4.120 -0.001 0.000 0.332 75 V C -0.202 175.858 176.094 -0.057 0.000 1.341 75 V CA -0.244 62.010 62.300 -0.077 0.000 1.218 75 V CB -1.930 29.838 31.823 -0.090 0.000 1.152 75 V HN 0.663 nan 8.190 nan 0.000 0.445 76 N N 1.717 120.382 118.700 -0.058 0.000 2.487 76 N HA 0.251 4.990 4.740 -0.001 0.000 0.292 76 N C -0.207 175.337 175.510 0.056 0.000 1.108 76 N CA -0.605 52.432 53.050 -0.022 0.000 0.956 76 N CB 0.586 39.035 38.487 -0.064 0.000 1.176 76 N HN 0.355 nan 8.380 nan 0.000 0.484 77 D N 0.301 120.750 120.400 0.081 0.000 2.563 77 D HA -0.129 4.510 4.640 -0.001 0.000 0.229 77 D C 0.749 177.122 176.300 0.121 0.000 1.159 77 D CA -0.084 53.988 54.000 0.119 0.000 0.869 77 D CB 0.700 41.588 40.800 0.147 0.000 1.203 77 D HN 0.525 nan 8.370 nan 0.000 0.478 78 A N 2.888 125.755 122.820 0.078 0.000 1.917 78 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 78 A C 1.964 179.559 177.584 0.017 0.000 1.182 78 A CA 1.298 53.353 52.037 0.031 0.000 0.633 78 A CB -0.824 18.111 19.000 -0.109 0.000 0.819 78 A HN 0.588 nan 8.150 nan 0.000 0.448 79 F N -0.131 119.851 119.950 0.053 0.000 2.025 79 F HA -0.238 4.288 4.527 -0.001 0.000 0.297 79 F C 2.571 178.429 175.800 0.096 0.000 1.132 79 F CA 1.836 59.869 58.000 0.055 0.000 1.191 79 F CB -1.152 37.861 39.000 0.021 0.000 0.963 79 F HN 0.033 nan 8.300 nan 0.000 0.481 80 V N 0.033 120.142 119.914 0.326 0.000 2.250 80 V HA -0.405 3.714 4.120 -0.001 0.000 0.253 80 V C 2.571 178.915 176.094 0.417 0.000 1.065 80 V CA 2.652 65.117 62.300 0.274 0.000 1.039 80 V CB -1.445 30.480 31.823 0.170 0.000 0.647 80 V HN 0.639 nan 8.190 nan 0.000 0.446 81 T N -1.566 113.174 114.554 0.309 0.000 3.007 81 T HA -0.023 4.326 4.350 -0.001 0.000 0.270 81 T C 1.707 176.632 174.700 0.375 0.000 1.107 81 T CA 1.560 63.875 62.100 0.357 0.000 1.118 81 T CB -0.237 68.768 68.868 0.229 0.000 0.889 81 T HN 0.523 nan 8.240 nan 0.000 0.506 82 G N 0.714 109.693 108.800 0.297 0.000 2.404 82 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.213 82 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.213 82 G C 1.612 176.673 174.900 0.268 0.000 1.189 82 G CA 0.247 45.488 45.100 0.235 0.000 0.796 82 G HN 0.411 nan 8.290 nan 0.000 0.532 83 E N 0.026 120.422 120.200 0.327 0.000 2.097 83 E HA -0.176 4.173 4.350 -0.001 0.000 0.196 83 E C 2.047 178.924 176.600 0.461 0.000 1.000 83 E CA 0.879 57.492 56.400 0.355 0.000 0.804 83 E CB -0.341 29.576 29.700 0.360 0.000 0.740 83 E HN 0.545 nan 8.360 nan 0.000 0.454 84 W N 1.026 122.519 121.300 0.320 0.000 2.331 84 W HA -0.125 4.534 4.660 -0.001 0.000 0.291 84 W C 2.162 178.695 176.519 0.023 0.000 1.214 84 W CA 2.040 59.335 57.345 -0.083 0.000 1.228 84 W CB -0.574 28.715 29.460 -0.285 0.000 1.135 84 W HN 0.086 nan 8.180 nan 0.000 0.537 85 G N -1.147 107.774 108.800 0.201 0.000 2.744 85 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.211 85 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.211 85 G C 1.492 176.442 174.900 0.083 0.000 1.146 85 G CA -0.115 45.039 45.100 0.089 0.000 0.787 85 G HN 0.194 nan 8.290 nan 0.000 0.534 86 R N -0.133 120.438 120.500 0.118 0.000 2.432 86 R HA 0.416 4.755 4.340 -0.001 0.000 0.260 86 R C 1.619 177.968 176.300 0.082 0.000 0.935 86 R CA 0.449 56.605 56.100 0.093 0.000 1.080 86 R CB 0.676 31.039 30.300 0.105 0.000 1.155 86 R HN 0.276 nan 8.270 nan 0.000 0.531 87 A N -0.708 122.153 122.820 0.068 0.000 2.141 87 A HA 0.112 4.431 4.320 -0.001 0.000 0.201 87 A C 1.141 178.652 177.584 -0.122 0.000 1.344 87 A CA 0.076 52.120 52.037 0.013 0.000 0.971 87 A CB 0.201 19.264 19.000 0.105 0.000 1.035 87 A HN 0.157 nan 8.150 nan 0.000 0.480 88 H N 0.214 119.235 119.070 -0.083 0.000 2.575 88 H HA 0.215 4.770 4.556 -0.001 0.000 0.267 88 H C -0.442 174.829 175.328 -0.094 0.000 0.966 88 H CA 0.532 56.490 56.048 -0.151 0.000 1.165 88 H CB 0.114 29.662 29.762 -0.356 0.000 1.433 88 H HN 0.428 nan 8.280 nan 0.000 0.544 89 K N 0.368 120.798 120.400 0.050 0.000 4.868 89 K HA -0.144 4.175 4.320 -0.001 0.000 0.324 89 K C -0.483 176.129 176.600 0.020 0.000 0.971 89 K CA 0.437 56.744 56.287 0.034 0.000 1.034 89 K CB -1.129 31.389 32.500 0.028 0.000 1.672 89 K HN 0.341 nan 8.250 nan 0.000 0.426 90 A N 2.780 125.611 122.820 0.018 0.000 3.150 90 A HA 0.331 4.650 4.320 -0.001 0.000 0.328 90 A C -0.676 176.924 177.584 0.028 0.000 1.104 90 A CA -0.573 51.470 52.037 0.011 0.000 0.937 90 A CB 0.275 19.267 19.000 -0.014 0.000 1.073 90 A HN 0.392 nan 8.150 nan 0.000 0.497 91 E N -0.091 120.124 120.200 0.025 0.000 2.092 91 E HA 0.520 4.869 4.350 -0.001 0.000 0.271 91 E C 1.209 177.821 176.600 0.020 0.000 0.919 91 E CA 0.585 57.000 56.400 0.026 0.000 0.760 91 E CB 1.235 30.950 29.700 0.025 0.000 1.106 91 E HN 0.788 nan 8.360 nan 0.000 0.408 92 G N 3.777 112.590 108.800 0.021 0.000 2.674 92 G HA2 -0.509 3.450 3.960 -0.001 0.000 0.236 92 G HA3 -0.509 3.450 3.960 -0.001 0.000 0.236 92 G C 1.217 176.128 174.900 0.019 0.000 1.178 92 G CA 0.960 46.068 45.100 0.015 0.000 0.721 92 G HN 0.529 nan 8.290 nan 0.000 0.515 93 K N -0.264 120.147 120.400 0.019 0.000 2.147 93 K HA 0.281 4.600 4.320 -0.001 0.000 0.205 93 K C 0.494 177.121 176.600 0.045 0.000 1.049 93 K CA 1.407 57.706 56.287 0.020 0.000 0.936 93 K CB 0.257 32.762 32.500 0.009 0.000 0.722 93 K HN 0.419 nan 8.250 nan 0.000 0.446 94 V N 1.846 121.796 119.914 0.060 0.000 2.624 94 V HA 0.153 4.272 4.120 -0.001 0.000 0.294 94 V C -0.327 175.822 176.094 0.091 0.000 1.077 94 V CA -1.017 61.350 62.300 0.110 0.000 0.905 94 V CB 1.645 33.564 31.823 0.160 0.000 1.025 94 V HN 0.126 nan 8.190 nan 0.000 0.440 95 R N 2.677 123.225 120.500 0.080 0.000 2.919 95 R HA 0.440 4.779 4.340 -0.001 0.000 0.284 95 R C -0.606 175.731 176.300 0.061 0.000 1.104 95 R CA -0.245 55.886 56.100 0.052 0.000 1.207 95 R CB 0.432 30.743 30.300 0.019 0.000 1.162 95 R HN 0.368 nan 8.270 nan 0.000 0.561 96 L N 0.483 121.731 121.223 0.042 0.000 2.256 96 L HA 0.639 4.978 4.340 -0.001 0.000 0.261 96 L C 0.056 176.928 176.870 0.004 0.000 1.022 96 L CA -0.738 54.124 54.840 0.035 0.000 0.828 96 L CB 0.910 43.017 42.059 0.080 0.000 1.374 96 L HN 0.439 nan 8.230 nan 0.000 0.436 97 L N -0.023 121.191 121.223 -0.016 0.000 2.540 97 L HA 0.777 5.116 4.340 -0.001 0.000 0.256 97 L C -0.976 175.876 176.870 -0.030 0.000 1.001 97 L CA -0.703 54.107 54.840 -0.049 0.000 0.843 97 L CB 2.301 44.288 42.059 -0.120 0.000 1.436 97 L HN 0.685 nan 8.230 nan 0.000 0.410 98 A N 0.966 123.766 122.820 -0.032 0.000 2.741 98 A HA 0.407 4.726 4.320 -0.001 0.000 0.298 98 A C -1.421 176.163 177.584 -0.000 0.000 1.153 98 A CA -0.396 51.652 52.037 0.019 0.000 0.816 98 A CB 0.635 19.705 19.000 0.116 0.000 1.396 98 A HN 0.626 nan 8.150 nan 0.000 0.407 99 D N 3.676 124.045 120.400 -0.052 0.000 2.494 99 D HA 0.375 5.014 4.640 -0.001 0.000 0.217 99 D C -2.058 174.256 176.300 0.024 0.000 1.153 99 D CA -1.948 52.018 54.000 -0.057 0.000 0.954 99 D CB 0.983 41.756 40.800 -0.046 0.000 1.034 99 D HN 0.183 nan 8.370 nan 0.000 0.518 100 P HA 0.101 nan 4.420 nan 0.000 0.259 100 P C 0.240 177.589 177.300 0.083 0.000 1.480 100 P CA 0.330 63.495 63.100 0.110 0.000 0.842 100 P CB 0.047 31.856 31.700 0.181 0.000 1.513 101 T N -5.282 109.307 114.554 0.057 0.000 3.403 101 T HA 0.319 4.668 4.350 -0.001 0.000 0.308 101 T C 1.348 176.066 174.700 0.031 0.000 0.952 101 T CA 0.402 62.529 62.100 0.045 0.000 0.970 101 T CB -0.935 67.964 68.868 0.051 0.000 1.189 101 T HN 0.143 nan 8.240 nan 0.000 0.528 102 G N 1.333 110.149 108.800 0.027 0.000 2.256 102 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.279 102 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.279 102 G C 1.356 176.284 174.900 0.046 0.000 0.998 102 G CA 0.778 45.897 45.100 0.032 0.000 0.720 102 G HN 1.363 nan 8.290 nan 0.000 0.521 103 A N -0.282 122.566 122.820 0.046 0.000 1.903 103 A HA 0.000 4.319 4.320 -0.001 0.000 0.219 103 A C 2.017 179.635 177.584 0.056 0.000 1.191 103 A CA 2.299 54.359 52.037 0.038 0.000 0.638 103 A CB -0.524 18.493 19.000 0.028 0.000 0.823 103 A HN 1.244 nan 8.150 nan 0.000 0.451 104 F N 0.763 120.688 119.950 -0.042 0.000 2.084 104 F HA 0.080 4.605 4.527 -0.002 0.000 0.296 104 F C 2.315 178.104 175.800 -0.018 0.000 1.111 104 F CA 1.668 59.642 58.000 -0.044 0.000 1.224 104 F CB -0.722 38.250 39.000 -0.048 0.000 0.991 104 F HN 0.193 nan 8.300 nan 0.000 0.471 105 G N 0.192 109.072 108.800 0.133 0.000 2.535 105 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.218 105 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.218 105 G C 1.638 176.505 174.900 -0.054 0.000 1.122 105 G CA 0.576 45.713 45.100 0.062 0.000 0.769 105 G HN 0.331 nan 8.290 nan 0.000 0.549 106 K N 0.074 120.432 120.400 -0.070 0.000 2.029 106 K HA 0.052 4.371 4.320 -0.001 0.000 0.205 106 K C 1.871 178.396 176.600 -0.125 0.000 1.042 106 K CA 0.451 56.695 56.287 -0.071 0.000 0.949 106 K CB -0.059 32.419 32.500 -0.038 0.000 0.740 106 K HN 0.196 nan 8.250 nan 0.000 0.442 107 E N 0.777 120.872 120.200 -0.175 0.000 2.520 107 E HA -0.091 4.258 4.350 -0.001 0.000 0.201 107 E C 0.589 177.023 176.600 -0.278 0.000 1.122 107 E CA 0.903 57.182 56.400 -0.201 0.000 0.896 107 E CB 0.074 29.665 29.700 -0.181 0.000 0.891 107 E HN 0.412 nan 8.360 nan 0.000 0.533 108 T N -4.498 109.878 114.554 -0.297 0.000 3.080 108 T HA 0.031 4.380 4.350 -0.001 0.000 0.280 108 T C 0.597 175.200 174.700 -0.162 0.000 0.926 108 T CA 0.271 62.191 62.100 -0.300 0.000 0.883 108 T CB 0.392 68.947 68.868 -0.522 0.000 1.194 108 T HN 0.038 nan 8.240 nan 0.000 0.541 109 D N 0.613 120.945 120.400 -0.113 0.000 2.978 109 D HA -0.161 4.478 4.640 -0.001 0.000 0.205 109 D C 0.014 176.307 176.300 -0.012 0.000 1.093 109 D CA 0.809 54.778 54.000 -0.052 0.000 1.006 109 D CB -1.910 38.865 40.800 -0.042 0.000 1.116 109 D HN 0.620 nan 8.370 nan 0.000 0.419 110 L N 0.835 122.057 121.223 -0.001 0.000 2.544 110 L HA 0.213 4.552 4.340 -0.001 0.000 0.240 110 L C 0.213 177.162 176.870 0.131 0.000 1.421 110 L CA 0.337 55.253 54.840 0.127 0.000 1.206 110 L CB -0.480 41.753 42.059 0.289 0.000 1.463 110 L HN 0.127 nan 8.230 nan 0.000 0.437 111 L N 0.536 121.794 121.223 0.059 0.000 2.434 111 L HA 0.477 4.816 4.340 -0.001 0.000 0.260 111 L C -0.299 176.585 176.870 0.023 0.000 0.983 111 L CA -0.898 53.960 54.840 0.030 0.000 0.820 111 L CB 2.579 44.649 42.059 0.019 0.000 1.361 111 L HN 0.114 nan 8.230 nan 0.000 0.410 112 L N 2.069 123.300 121.223 0.013 0.000 2.455 112 L HA 0.103 4.442 4.340 -0.001 0.000 0.272 112 L C 0.039 176.934 176.870 0.041 0.000 1.174 112 L CA -0.667 54.193 54.840 0.033 0.000 0.869 112 L CB -0.105 41.984 42.059 0.050 0.000 1.130 112 L HN 0.598 nan 8.230 nan 0.000 0.474 113 D N 1.415 121.839 120.400 0.040 0.000 2.515 113 D HA -0.164 4.475 4.640 -0.001 0.000 0.230 113 D C 0.366 176.694 176.300 0.045 0.000 1.181 113 D CA -0.220 53.801 54.000 0.036 0.000 0.875 113 D CB 0.374 41.193 40.800 0.031 0.000 1.213 113 D HN 0.722 nan 8.370 nan 0.000 0.478 114 D N -1.494 118.929 120.400 0.037 0.000 2.395 114 D HA -0.032 4.607 4.640 -0.001 0.000 0.250 114 D C 0.380 176.705 176.300 0.041 0.000 1.203 114 D CA -0.231 53.794 54.000 0.041 0.000 0.872 114 D CB -0.280 40.538 40.800 0.030 0.000 0.941 114 D HN 0.230 nan 8.370 nan 0.000 0.504 115 S N -0.738 114.988 115.700 0.043 0.000 2.524 115 S HA 0.147 4.616 4.470 -0.001 0.000 0.215 115 S C 1.463 176.080 174.600 0.030 0.000 0.986 115 S CA -0.416 57.802 58.200 0.030 0.000 0.911 115 S CB -0.137 63.077 63.200 0.022 0.000 0.805 115 S HN 0.335 nan 8.310 nan 0.000 0.501 116 L N 0.749 122.009 121.223 0.062 0.000 2.640 116 L HA 0.287 4.626 4.340 -0.001 0.000 0.230 116 L C 1.643 178.564 176.870 0.086 0.000 1.123 116 L CA -0.012 54.863 54.840 0.057 0.000 0.900 116 L CB -0.397 41.755 42.059 0.155 0.000 1.146 116 L HN 0.111 nan 8.230 nan 0.000 0.484 117 V N 0.393 120.369 119.914 0.104 0.000 2.490 117 V HA -0.267 3.852 4.120 -0.001 0.000 0.250 117 V C 2.669 178.791 176.094 0.047 0.000 1.061 117 V CA 2.117 64.481 62.300 0.107 0.000 1.064 117 V CB -0.603 31.265 31.823 0.075 0.000 0.670 117 V HN 0.672 nan 8.190 nan 0.000 0.461 118 S N 0.794 116.499 115.700 0.008 0.000 2.462 118 S HA -0.175 4.294 4.470 -0.001 0.000 0.243 118 S C 1.733 176.297 174.600 -0.061 0.000 1.003 118 S CA 1.929 60.117 58.200 -0.021 0.000 0.970 118 S CB -0.577 62.607 63.200 -0.026 0.000 0.762 118 S HN 0.830 nan 8.310 nan 0.000 0.510 119 I N -4.739 115.759 120.570 -0.119 0.000 4.439 119 I HA 0.491 4.660 4.170 -0.001 0.000 0.331 119 I C 0.807 176.713 176.117 -0.351 0.000 1.345 119 I CA -0.156 60.989 61.300 -0.258 0.000 1.193 119 I CB 0.473 38.237 38.000 -0.394 0.000 1.221 119 I HN 0.056 nan 8.210 nan 0.000 0.429 120 F N 1.435 121.384 119.950 -0.002 0.000 2.531 120 F HA 0.577 5.103 4.527 -0.002 0.000 0.273 120 F C 2.033 177.830 175.800 -0.005 0.000 0.960 120 F CA 0.626 58.623 58.000 -0.005 0.000 1.207 120 F CB 0.289 39.286 39.000 -0.005 0.000 1.012 120 F HN 0.112 nan 8.300 nan 0.000 0.738 121 G N 0.363 109.280 108.800 0.196 0.000 2.253 121 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.209 121 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.209 121 G C -0.180 174.777 174.900 0.096 0.000 0.997 121 G CA 0.126 45.293 45.100 0.111 0.000 0.640 121 G HN 0.618 nan 8.290 nan 0.000 0.496 122 N N -1.491 117.283 118.700 0.124 0.000 3.020 122 N HA 0.489 5.228 4.740 -0.001 0.000 0.248 122 N C -0.605 174.941 175.510 0.059 0.000 1.480 122 N CA -1.119 51.971 53.050 0.065 0.000 0.874 122 N CB 0.294 38.795 38.487 0.023 0.000 1.433 122 N HN 0.127 nan 8.380 nan 0.000 0.530 123 R N 0.525 121.038 120.500 0.023 0.000 3.247 123 R HA 0.239 4.578 4.340 -0.001 0.000 0.212 123 R C -0.208 176.055 176.300 -0.062 0.000 1.604 123 R CA -0.645 55.460 56.100 0.008 0.000 1.279 123 R CB -0.202 30.105 30.300 0.013 0.000 1.277 123 R HN 0.254 nan 8.270 nan 0.000 0.669 124 R N 1.082 121.482 120.500 -0.166 0.000 2.802 124 R HA -0.035 4.304 4.340 -0.001 0.000 0.264 124 R C 0.409 176.589 176.300 -0.200 0.000 0.996 124 R CA -0.125 55.788 56.100 -0.312 0.000 1.123 124 R CB 0.204 30.078 30.300 -0.711 0.000 0.996 124 R HN 0.460 nan 8.270 nan 0.000 0.444 125 L N 3.063 124.158 121.223 -0.215 0.000 2.513 125 L HA -0.011 4.328 4.340 -0.001 0.000 0.272 125 L C 0.424 177.142 176.870 -0.254 0.000 1.187 125 L CA 0.392 55.119 54.840 -0.187 0.000 0.895 125 L CB 0.298 42.220 42.059 -0.227 0.000 1.147 125 L HN 0.450 nan 8.230 nan 0.000 0.483 126 K N 4.830 125.115 120.400 -0.191 0.000 2.484 126 K HA -0.025 4.294 4.320 -0.001 0.000 0.280 126 K C 0.238 176.505 176.600 -0.555 0.000 1.013 126 K CA 0.142 56.309 56.287 -0.201 0.000 1.029 126 K CB 0.302 32.814 32.500 0.021 0.000 0.902 126 K HN 0.470 nan 8.250 nan 0.000 0.481 127 R N 4.857 125.155 120.500 -0.337 0.000 2.441 127 R HA 0.034 4.373 4.340 -0.001 0.000 0.300 127 R C -0.434 175.745 176.300 -0.200 0.000 1.284 127 R CA -0.072 55.824 56.100 -0.341 0.000 1.069 127 R CB -0.188 30.037 30.300 -0.125 0.000 1.087 127 R HN 0.357 nan 8.270 nan 0.000 0.519 128 F N 0.461 120.431 119.950 0.033 0.000 2.809 128 F HA 0.714 5.240 4.527 -0.002 0.000 0.347 128 F C 0.007 175.842 175.800 0.058 0.000 1.306 128 F CA -1.404 56.623 58.000 0.045 0.000 1.084 128 F CB 0.101 39.130 39.000 0.048 0.000 1.761 128 F HN 0.233 nan 8.300 nan 0.000 0.485 129 S N 0.079 116.068 115.700 0.482 0.000 2.608 129 S HA 0.630 5.099 4.470 -0.001 0.000 0.285 129 S C -1.408 173.281 174.600 0.149 0.000 1.108 129 S CA -0.911 57.467 58.200 0.296 0.000 0.858 129 S CB 0.954 64.285 63.200 0.218 0.000 1.077 129 S HN 1.187 nan 8.310 nan 0.000 0.450 130 M N 1.396 121.050 119.600 0.091 0.000 2.298 130 M HA 0.487 4.966 4.480 -0.001 0.000 0.255 130 M C -1.650 174.662 176.300 0.020 0.000 1.021 130 M CA -0.877 54.430 55.300 0.012 0.000 0.968 130 M CB 1.311 33.858 32.600 -0.089 0.000 2.037 130 M HN 0.384 nan 8.290 nan 0.000 0.478 131 V N 2.819 122.758 119.914 0.041 0.000 2.498 131 V HA 0.748 4.867 4.120 -0.001 0.000 0.279 131 V C 0.028 176.143 176.094 0.035 0.000 1.048 131 V CA -0.531 61.804 62.300 0.059 0.000 0.967 131 V CB 1.238 33.099 31.823 0.062 0.000 0.988 131 V HN 0.737 nan 8.190 nan 0.000 0.473 132 V N 4.381 124.330 119.914 0.059 0.000 2.932 132 V HA 0.501 4.620 4.120 -0.001 0.000 0.307 132 V C -0.663 175.488 176.094 0.095 0.000 1.147 132 V CA -0.565 61.764 62.300 0.048 0.000 0.951 132 V CB 2.267 34.083 31.823 -0.012 0.000 1.031 132 V HN 0.972 nan 8.190 nan 0.000 0.426 133 Q N 1.268 121.108 119.800 0.067 0.000 2.397 133 Q HA 0.419 4.758 4.340 -0.001 0.000 0.275 133 Q C -0.298 175.736 176.000 0.056 0.000 1.090 133 Q CA -0.663 55.181 55.803 0.069 0.000 0.809 133 Q CB 2.040 30.807 28.738 0.048 0.000 1.362 133 Q HN 0.826 nan 8.270 nan 0.000 0.431 134 D N 0.775 121.210 120.400 0.057 0.000 3.059 134 D HA -0.189 4.450 4.640 -0.001 0.000 0.222 134 D C 0.217 176.546 176.300 0.048 0.000 1.185 134 D CA 2.040 56.067 54.000 0.045 0.000 0.904 134 D CB -0.813 40.004 40.800 0.028 0.000 1.122 134 D HN 1.046 nan 8.370 nan 0.000 0.410 135 G N -0.116 108.725 108.800 0.067 0.000 2.368 135 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.290 135 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.290 135 G C -0.019 174.894 174.900 0.022 0.000 1.098 135 G CA 0.265 45.398 45.100 0.055 0.000 1.073 135 G HN 0.625 nan 8.290 nan 0.000 0.511 136 I N -0.039 120.539 120.570 0.015 0.000 2.563 136 I HA 0.225 4.394 4.170 -0.001 0.000 0.285 136 I C 0.809 176.920 176.117 -0.010 0.000 1.123 136 I CA -1.068 60.231 61.300 -0.002 0.000 1.059 136 I CB 1.108 39.110 38.000 0.003 0.000 1.229 136 I HN -0.026 nan 8.210 nan 0.000 0.442 137 V N 6.623 126.520 119.914 -0.029 0.000 3.083 137 V HA -0.014 4.105 4.120 -0.001 0.000 0.303 137 V C 1.349 177.432 176.094 -0.018 0.000 1.151 137 V CA 0.567 62.845 62.300 -0.037 0.000 1.275 137 V CB 0.421 32.212 31.823 -0.054 0.000 0.950 137 V HN 0.805 nan 8.190 nan 0.000 0.506 138 K N 1.194 121.586 120.400 -0.012 0.000 2.703 138 K HA 0.404 4.723 4.320 -0.001 0.000 0.196 138 K C 0.194 176.796 176.600 0.003 0.000 1.457 138 K CA 0.786 57.073 56.287 0.000 0.000 1.115 138 K CB 1.207 33.713 32.500 0.011 0.000 1.661 138 K HN 0.729 nan 8.250 nan 0.000 0.552 139 A N 1.600 124.425 122.820 0.007 0.000 2.335 139 A HA 0.639 4.958 4.320 -0.001 0.000 0.304 139 A C -1.290 176.303 177.584 0.016 0.000 1.118 139 A CA -0.433 51.614 52.037 0.017 0.000 0.757 139 A CB 0.948 19.966 19.000 0.031 0.000 1.188 139 A HN 0.141 nan 8.150 nan 0.000 0.460 140 L N 2.916 124.148 121.223 0.016 0.000 2.502 140 L HA 0.357 4.696 4.340 -0.001 0.000 0.247 140 L C -0.572 176.329 176.870 0.052 0.000 1.180 140 L CA -0.200 54.650 54.840 0.017 0.000 0.956 140 L CB 0.423 42.475 42.059 -0.011 0.000 1.282 140 L HN 0.626 nan 8.230 nan 0.000 0.470 141 N N 2.122 120.871 118.700 0.081 0.000 3.193 141 N HA 0.066 4.805 4.740 -0.001 0.000 0.312 141 N C -0.356 175.238 175.510 0.140 0.000 1.261 141 N CA -0.012 53.097 53.050 0.099 0.000 1.208 141 N CB 0.098 38.647 38.487 0.105 0.000 1.471 141 N HN 0.165 nan 8.380 nan 0.000 0.548 142 V N 1.122 121.121 119.914 0.142 0.000 2.425 142 V HA -0.043 4.076 4.120 -0.001 0.000 0.276 142 V C 0.686 176.856 176.094 0.128 0.000 1.017 142 V CA -0.115 62.300 62.300 0.192 0.000 1.062 142 V CB -0.165 31.763 31.823 0.176 0.000 0.997 142 V HN 0.315 nan 8.190 nan 0.000 0.476 143 E N 7.459 127.729 120.200 0.117 0.000 1.932 143 E HA 0.227 4.576 4.350 -0.001 0.000 0.275 143 E C -2.388 174.251 176.600 0.064 0.000 1.159 143 E CA -1.489 54.959 56.400 0.079 0.000 0.905 143 E CB 0.328 30.071 29.700 0.071 0.000 1.059 143 E HN 0.515 nan 8.360 nan 0.000 0.400 144 P HA -0.010 nan 4.420 nan 0.000 0.269 144 P C -1.056 176.270 177.300 0.043 0.000 1.252 144 P CA -0.138 62.993 63.100 0.052 0.000 0.780 144 P CB 0.303 32.030 31.700 0.045 0.000 0.829 145 D N 1.303 121.727 120.400 0.040 0.000 2.890 145 D HA -0.171 4.468 4.640 -0.001 0.000 0.226 145 D C 0.202 176.528 176.300 0.042 0.000 1.207 145 D CA 0.670 54.694 54.000 0.040 0.000 0.764 145 D CB -1.852 38.971 40.800 0.038 0.000 0.948 145 D HN 0.501 nan 8.370 nan 0.000 0.404 146 G N 1.241 110.069 108.800 0.046 0.000 2.138 146 G HA2 0.275 4.234 3.960 -0.001 0.000 0.263 146 G HA3 0.275 4.234 3.960 -0.001 0.000 0.263 146 G C 0.386 175.315 174.900 0.048 0.000 1.103 146 G CA 0.450 45.581 45.100 0.050 0.000 1.014 146 G HN 0.490 nan 8.290 nan 0.000 0.418 147 T N 1.250 115.828 114.554 0.041 0.000 2.937 147 T HA 0.603 4.952 4.350 -0.001 0.000 0.283 147 T C 1.408 176.128 174.700 0.033 0.000 1.012 147 T CA 0.524 62.645 62.100 0.035 0.000 0.997 147 T CB 1.471 70.356 68.868 0.030 0.000 1.136 147 T HN 1.512 nan 8.240 nan 0.000 0.551 148 G N 0.681 109.498 108.800 0.029 0.000 2.296 148 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.282 148 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.282 148 G C 0.595 175.513 174.900 0.031 0.000 1.014 148 G CA 0.415 45.531 45.100 0.026 0.000 0.812 148 G HN 1.036 nan 8.290 nan 0.000 0.508 149 L N -1.607 119.637 121.223 0.036 0.000 3.983 149 L HA -0.229 4.110 4.340 -0.001 0.000 0.453 149 L C 1.135 178.033 176.870 0.047 0.000 1.119 149 L CA 0.984 55.850 54.840 0.044 0.000 0.924 149 L CB -2.638 39.444 42.059 0.039 0.000 1.831 149 L HN 0.404 nan 8.230 nan 0.000 1.001 150 T N -0.319 114.262 114.554 0.045 0.000 2.926 150 T HA 0.342 4.691 4.350 -0.001 0.000 0.307 150 T C 0.405 175.138 174.700 0.055 0.000 1.059 150 T CA 0.012 62.138 62.100 0.044 0.000 1.122 150 T CB 0.940 69.831 68.868 0.039 0.000 0.972 150 T HN 0.435 nan 8.240 nan 0.000 0.545 151 c N 1.298 119.930 118.600 0.053 0.000 2.797 151 c HA 0.621 5.190 4.570 -0.001 0.000 0.306 151 c C 0.967 175.090 174.090 0.054 0.000 1.207 151 c CA -0.899 55.468 56.329 0.064 0.000 1.507 151 c CB 1.191 43.740 42.510 0.064 0.000 2.028 151 c HN 1.053 nan 8.230 nan 0.000 0.475 152 S N -0.263 115.475 115.700 0.063 0.000 3.361 152 S HA -0.180 4.290 4.470 -0.001 0.000 0.288 152 S C 0.729 175.359 174.600 0.050 0.000 1.269 152 S CA 0.887 59.118 58.200 0.052 0.000 0.976 152 S CB -1.848 61.372 63.200 0.033 0.000 1.162 152 S HN 0.841 nan 8.310 nan 0.000 0.643 153 L N -0.162 121.095 121.223 0.056 0.000 2.151 153 L HA 0.005 4.345 4.340 -0.001 0.000 0.215 153 L C 1.349 178.248 176.870 0.049 0.000 1.084 153 L CA 2.233 57.103 54.840 0.051 0.000 0.764 153 L CB -0.835 41.257 42.059 0.055 0.000 0.891 153 L HN 0.697 nan 8.230 nan 0.000 0.435 154 A N -1.264 121.591 122.820 0.058 0.000 2.356 154 A HA 0.716 5.035 4.320 -0.001 0.000 0.323 154 A C -2.386 175.229 177.584 0.051 0.000 1.119 154 A CA -1.702 50.368 52.037 0.056 0.000 0.790 154 A CB 0.403 19.445 19.000 0.070 0.000 1.273 154 A HN -0.056 nan 8.150 nan 0.000 0.452 155 P HA -0.092 nan 4.420 nan 0.000 0.263 155 P C -0.151 177.169 177.300 0.033 0.000 1.168 155 P CA 0.225 63.343 63.100 0.029 0.000 0.759 155 P CB 0.035 31.750 31.700 0.024 0.000 0.782 156 N N 3.261 121.971 118.700 0.015 0.000 2.237 156 N HA -0.147 4.592 4.740 -0.001 0.000 0.245 156 N C 1.349 176.858 175.510 -0.001 0.000 1.239 156 N CA 0.197 53.246 53.050 -0.002 0.000 0.842 156 N CB 0.075 38.538 38.487 -0.039 0.000 1.089 156 N HN 0.230 nan 8.380 nan 0.000 0.454 157 I N 2.737 123.306 120.570 -0.002 0.000 2.315 157 I HA -0.267 3.902 4.170 -0.001 0.000 0.251 157 I C 1.669 177.775 176.117 -0.018 0.000 1.125 157 I CA 1.014 62.331 61.300 0.028 0.000 1.392 157 I CB -0.831 37.209 38.000 0.066 0.000 1.065 157 I HN 0.665 nan 8.210 nan 0.000 0.424 158 I N 0.796 121.324 120.570 -0.070 0.000 2.361 158 I HA -0.268 3.901 4.170 -0.001 0.000 0.251 158 I C 2.767 178.868 176.117 -0.026 0.000 1.133 158 I CA 1.465 62.730 61.300 -0.058 0.000 1.413 158 I CB -1.293 36.659 38.000 -0.079 0.000 1.073 158 I HN 0.316 nan 8.210 nan 0.000 0.424 159 S N 2.020 117.710 115.700 -0.016 0.000 2.378 159 S HA -0.249 4.220 4.470 -0.001 0.000 0.229 159 S C 0.918 175.519 174.600 0.002 0.000 1.052 159 S CA 1.034 59.232 58.200 -0.004 0.000 1.084 159 S CB -0.958 62.245 63.200 0.005 0.000 0.950 159 S HN 0.606 nan 8.310 nan 0.000 0.440 160 Q N 1.524 121.331 119.800 0.011 0.000 2.430 160 Q HA 0.826 5.165 4.340 -0.001 0.000 0.245 160 Q C -0.650 175.359 176.000 0.016 0.000 1.021 160 Q CA -0.193 55.620 55.803 0.015 0.000 0.867 160 Q CB 1.070 29.822 28.738 0.024 0.000 1.210 160 Q HN 0.539 nan 8.270 nan 0.000 0.487 161 L N 0.000 121.228 121.223 0.009 0.000 2.949 161 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 161 L CA 0.000 54.845 54.840 0.009 0.000 0.813 161 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502