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 2tun_1_E DATA FIRST_RESID 7 DATA SEQUENCE TPSDKPVAHV VANPQAEGQL QWLNRRANAL LANGVELRDN QLVVPSEGLY DATA SEQUENCE LIYSQVLFKG QGcPSTHVLL THTISRIVVS YQTKVNLLSA IKSPcQRETP DATA SEQUENCE EGAEAKPWYE PIYLGGVFQL EKGDRLSAEI NRPDYLLFAE SGQVYFGIIA DATA SEQUENCE 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.697 174.700 -0.006 0.000 1.109 7 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 7 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 8 P HA 0.393 nan 4.420 nan 0.000 0.206 8 P C 0.209 177.504 177.300 -0.008 0.000 1.212 8 P CA 0.290 63.386 63.100 -0.007 0.000 0.919 8 P CB 0.284 31.980 31.700 -0.007 0.000 0.755 9 S N -1.971 113.724 115.700 -0.009 0.000 2.565 9 S HA 0.212 4.682 4.470 -0.000 0.000 0.274 9 S C -1.819 172.773 174.600 -0.013 0.000 1.144 9 S CA -0.696 57.497 58.200 -0.012 0.000 0.849 9 S CB 1.077 64.267 63.200 -0.016 0.000 1.103 9 S HN 0.212 nan 8.310 nan 0.000 0.455 10 D N 2.172 122.563 120.400 -0.015 0.000 3.008 10 D HA 0.225 4.865 4.640 -0.000 0.000 0.312 10 D C -0.732 175.556 176.300 -0.021 0.000 1.361 10 D CA -0.028 53.964 54.000 -0.013 0.000 0.858 10 D CB 0.211 41.006 40.800 -0.009 0.000 1.098 10 D HN 0.333 nan 8.370 nan 0.000 0.482 11 K N 1.753 122.134 120.400 -0.031 0.000 2.394 11 K HA 0.372 4.692 4.320 -0.000 0.000 0.260 11 K C -2.793 173.770 176.600 -0.062 0.000 0.967 11 K CA -1.968 54.286 56.287 -0.056 0.000 0.855 11 K CB 1.900 34.358 32.500 -0.071 0.000 1.101 11 K HN -0.144 nan 8.250 nan 0.000 0.433 12 P HA -0.131 nan 4.420 nan 0.000 0.257 12 P C -1.177 176.086 177.300 -0.062 0.000 1.162 12 P CA 0.060 63.141 63.100 -0.031 0.000 0.762 12 P CB 0.590 32.313 31.700 0.038 0.000 0.753 13 V N 2.841 122.742 119.914 -0.021 0.000 2.969 13 V HA 0.808 4.928 4.120 -0.000 0.000 0.304 13 V C -1.555 174.526 176.094 -0.022 0.000 1.192 13 V CA -0.623 61.663 62.300 -0.024 0.000 0.962 13 V CB 2.251 34.064 31.823 -0.017 0.000 1.045 13 V HN 0.599 nan 8.190 nan 0.000 0.428 14 A N 3.982 126.767 122.820 -0.059 0.000 2.515 14 A HA 0.887 5.207 4.320 -0.000 0.000 0.298 14 A C -1.142 176.364 177.584 -0.130 0.000 1.059 14 A CA -0.302 51.674 52.037 -0.100 0.000 0.698 14 A CB 1.497 20.394 19.000 -0.171 0.000 1.289 14 A HN 1.418 nan 8.150 nan 0.000 0.404 15 H N 1.005 119.961 119.070 -0.191 0.000 2.888 15 H HA 0.413 4.969 4.556 -0.000 0.000 0.280 15 H C -1.144 174.106 175.328 -0.130 0.000 1.431 15 H CA -0.502 55.430 56.048 -0.194 0.000 1.573 15 H CB 0.799 30.504 29.762 -0.095 0.000 1.924 15 H HN 0.874 nan 8.280 nan 0.000 0.645 16 V N 2.216 122.169 119.914 0.065 0.000 2.465 16 V HA 0.606 4.726 4.120 -0.000 0.000 0.279 16 V C -0.057 176.205 176.094 0.279 0.000 1.045 16 V CA -0.418 61.952 62.300 0.118 0.000 0.938 16 V CB 1.199 33.069 31.823 0.077 0.000 0.986 16 V HN 0.271 nan 8.190 nan 0.000 0.467 17 V N 4.035 124.137 119.914 0.312 0.000 3.134 17 V HA 0.791 4.911 4.120 -0.000 0.000 0.313 17 V C 0.978 177.391 176.094 0.532 0.000 1.069 17 V CA -0.008 62.548 62.300 0.426 0.000 1.048 17 V CB 1.545 33.512 31.823 0.240 0.000 1.119 17 V HN 1.342 nan 8.190 nan 0.000 0.461 18 A N 1.308 124.409 122.820 0.468 0.000 2.302 18 A HA 0.470 4.790 4.320 -0.000 0.000 0.285 18 A C 0.115 177.663 177.584 -0.061 0.000 1.105 18 A CA -0.505 51.650 52.037 0.196 0.000 0.816 18 A CB -0.227 18.866 19.000 0.155 0.000 1.067 18 A HN 0.849 nan 8.150 nan 0.000 0.489 19 N N 2.422 120.997 118.700 -0.209 0.000 2.417 19 N HA 0.128 4.868 4.740 -0.000 0.000 0.272 19 N C -1.608 173.369 175.510 -0.889 0.000 1.304 19 N CA -0.871 51.966 53.050 -0.355 0.000 0.906 19 N CB 0.769 39.102 38.487 -0.256 0.000 1.135 19 N HN 0.403 nan 8.380 nan 0.000 0.483 20 P HA -0.119 nan 4.420 nan 0.000 0.226 20 P C -0.111 176.781 177.300 -0.680 0.000 1.153 20 P CA 1.193 63.762 63.100 -0.885 0.000 0.777 20 P CB 0.457 31.961 31.700 -0.326 0.000 0.794 21 Q N -0.982 118.558 119.800 -0.433 0.000 2.217 21 Q HA 0.386 4.726 4.340 -0.000 0.000 0.217 21 Q C 0.740 176.670 176.000 -0.115 0.000 0.844 21 Q CA -0.060 55.632 55.803 -0.186 0.000 0.957 21 Q CB -0.053 28.617 28.738 -0.112 0.000 1.127 21 Q HN 0.056 nan 8.270 nan 0.000 0.503 22 A N 2.257 124.972 122.820 -0.174 0.000 2.316 22 A HA 0.352 4.672 4.320 -0.000 0.000 0.311 22 A C -0.171 177.491 177.584 0.130 0.000 1.339 22 A CA -0.693 51.321 52.037 -0.038 0.000 0.960 22 A CB -0.204 18.745 19.000 -0.085 0.000 1.152 22 A HN 0.347 nan 8.150 nan 0.000 0.547 23 E N 2.482 122.743 120.200 0.102 0.000 2.480 23 E HA 0.309 4.659 4.350 -0.000 0.000 0.258 23 E C 0.841 177.473 176.600 0.054 0.000 0.984 23 E CA 0.046 56.506 56.400 0.100 0.000 0.930 23 E CB 0.146 29.871 29.700 0.041 0.000 0.936 23 E HN 1.259 nan 8.360 nan 0.000 0.466 24 G N 3.383 112.200 108.800 0.028 0.000 2.449 24 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.304 24 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.304 24 G C 0.154 175.036 174.900 -0.030 0.000 0.962 24 G CA 1.481 46.560 45.100 -0.035 0.000 0.943 24 G HN 0.840 nan 8.290 nan 0.000 0.514 25 Q N -2.302 117.497 119.800 -0.001 0.000 3.243 25 Q HA 0.881 5.221 4.340 -0.000 0.000 0.257 25 Q C -0.048 175.895 176.000 -0.095 0.000 1.069 25 Q CA -0.990 54.783 55.803 -0.050 0.000 0.650 25 Q CB 1.141 29.845 28.738 -0.058 0.000 3.605 25 Q HN 0.725 nan 8.270 nan 0.000 0.336 26 L N 0.843 121.940 121.223 -0.210 0.000 2.416 26 L HA 0.321 4.661 4.340 -0.000 0.000 0.274 26 L C -1.678 174.744 176.870 -0.746 0.000 1.435 26 L CA 0.123 54.685 54.840 -0.463 0.000 0.668 26 L CB 1.329 43.100 42.059 -0.480 0.000 0.928 26 L HN 0.581 nan 8.230 nan 0.000 0.519 27 Q N 0.693 120.223 119.800 -0.449 0.000 2.314 27 Q HA 0.413 4.753 4.340 -0.000 0.000 0.258 27 Q C -1.443 174.367 176.000 -0.317 0.000 0.954 27 Q CA 0.837 56.429 55.803 -0.351 0.000 0.890 27 Q CB 0.692 29.333 28.738 -0.161 0.000 1.210 27 Q HN 0.463 nan 8.270 nan 0.000 0.410 28 W N 4.340 125.669 121.300 0.048 0.000 2.349 28 W HA 0.409 5.069 4.660 -0.000 0.000 0.309 28 W C -0.718 175.822 176.519 0.036 0.000 1.083 28 W CA -0.905 56.479 57.345 0.065 0.000 1.224 28 W CB 0.921 30.445 29.460 0.106 0.000 1.256 28 W HN 0.239 nan 8.180 nan 0.000 0.461 29 L N 5.541 126.935 121.223 0.285 0.000 2.305 29 L HA 0.341 4.681 4.340 -0.000 0.000 0.284 29 L C 0.121 177.063 176.870 0.119 0.000 1.013 29 L CA -0.838 54.090 54.840 0.146 0.000 0.819 29 L CB 0.519 42.622 42.059 0.074 0.000 1.227 29 L HN 0.696 nan 8.230 nan 0.000 0.417 30 N N 3.472 122.218 118.700 0.078 0.000 2.413 30 N HA 0.631 5.371 4.740 -0.000 0.000 0.266 30 N C 0.361 175.882 175.510 0.019 0.000 1.238 30 N CA -0.619 52.455 53.050 0.040 0.000 0.972 30 N CB 1.282 39.784 38.487 0.026 0.000 1.210 30 N HN 0.584 nan 8.380 nan 0.000 0.547 31 R N -1.562 118.938 120.500 -0.000 0.000 1.203 31 R HA -0.294 4.046 4.340 -0.000 0.000 0.012 31 R C 1.268 177.559 176.300 -0.015 0.000 0.961 31 R CA 1.125 57.220 56.100 -0.008 0.000 1.984 31 R CB -1.696 28.604 30.300 -0.001 0.000 0.125 31 R HN 0.688 nan 8.270 nan 0.000 0.732 32 R N 0.178 120.673 120.500 -0.009 0.000 2.307 32 R HA -0.366 3.974 4.340 -0.000 0.000 0.186 32 R C 1.497 177.786 176.300 -0.018 0.000 1.049 32 R CA 3.192 59.285 56.100 -0.012 0.000 0.295 32 R CB -1.316 28.984 30.300 0.001 0.000 0.655 32 R HN 0.597 nan 8.270 nan 0.000 0.236 33 A N -0.705 122.100 122.820 -0.025 0.000 2.666 33 A HA 0.184 4.504 4.320 -0.000 0.000 0.221 33 A C 0.872 178.428 177.584 -0.047 0.000 2.097 33 A CA 0.512 52.532 52.037 -0.029 0.000 0.835 33 A CB 0.071 19.058 19.000 -0.022 0.000 1.409 33 A HN 0.574 nan 8.150 nan 0.000 0.531 34 N N 0.475 119.127 118.700 -0.080 0.000 2.598 34 N HA 0.418 5.158 4.740 -0.000 0.000 0.309 34 N C -0.727 174.682 175.510 -0.168 0.000 1.645 34 N CA 0.205 53.196 53.050 -0.099 0.000 0.936 34 N CB 1.015 39.446 38.487 -0.093 0.000 1.323 34 N HN 0.502 nan 8.380 nan 0.000 0.497 35 A N 1.115 123.856 122.820 -0.131 0.000 2.320 35 A HA 0.594 4.914 4.320 -0.000 0.000 0.287 35 A C 0.166 177.705 177.584 -0.074 0.000 1.181 35 A CA -0.246 51.709 52.037 -0.137 0.000 0.831 35 A CB 0.436 19.396 19.000 -0.067 0.000 1.102 35 A HN 0.312 nan 8.150 nan 0.000 0.513 36 L N 2.129 123.318 121.223 -0.057 0.000 2.331 36 L HA 0.787 5.127 4.340 -0.000 0.000 0.275 36 L C -0.726 176.145 176.870 0.002 0.000 1.022 36 L CA -0.884 53.951 54.840 -0.009 0.000 0.812 36 L CB 1.626 43.700 42.059 0.025 0.000 1.257 36 L HN 0.635 nan 8.230 nan 0.000 0.435 37 L N 2.875 124.095 121.223 -0.005 0.000 2.973 37 L HA 0.695 5.035 4.340 -0.000 0.000 0.254 37 L C -1.418 175.448 176.870 -0.007 0.000 0.947 37 L CA 0.189 55.023 54.840 -0.011 0.000 1.064 37 L CB 1.359 43.412 42.059 -0.011 0.000 1.534 37 L HN 0.769 nan 8.230 nan 0.000 0.504 38 A N 3.640 126.457 122.820 -0.006 0.000 2.577 38 A HA 0.752 5.072 4.320 -0.000 0.000 0.297 38 A C -0.703 176.882 177.584 0.000 0.000 1.060 38 A CA -0.422 51.614 52.037 -0.003 0.000 0.697 38 A CB 1.243 20.241 19.000 -0.004 0.000 1.281 38 A HN 0.702 nan 8.150 nan 0.000 0.402 39 N N 0.460 119.162 118.700 0.003 0.000 2.681 39 N HA -0.150 4.590 4.740 -0.000 0.000 0.265 39 N C 0.994 176.516 175.510 0.020 0.000 1.157 39 N CA 2.244 55.299 53.050 0.009 0.000 0.674 39 N CB -0.902 37.587 38.487 0.004 0.000 0.887 39 N HN 2.499 nan 8.380 nan 0.000 0.557 40 G N -1.370 107.440 108.800 0.016 0.000 2.498 40 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.229 40 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.229 40 G C 0.354 175.262 174.900 0.012 0.000 1.156 40 G CA 0.846 45.957 45.100 0.018 0.000 0.680 40 G HN 1.535 nan 8.290 nan 0.000 0.512 41 V N 0.956 120.881 119.914 0.018 0.000 2.625 41 V HA 0.468 4.588 4.120 -0.000 0.000 0.305 41 V C 0.025 176.109 176.094 -0.016 0.000 1.055 41 V CA 1.014 63.313 62.300 -0.001 0.000 1.209 41 V CB 0.591 32.417 31.823 0.004 0.000 0.877 41 V HN 1.288 nan 8.190 nan 0.000 0.489 42 E N 4.926 125.110 120.200 -0.027 0.000 2.366 42 E HA 0.633 4.983 4.350 -0.000 0.000 0.278 42 E C -1.341 175.249 176.600 -0.016 0.000 0.923 42 E CA -1.359 55.032 56.400 -0.016 0.000 0.761 42 E CB 1.902 31.599 29.700 -0.004 0.000 1.231 42 E HN 0.729 nan 8.360 nan 0.000 0.443 43 L N 0.284 121.510 121.223 0.006 0.000 2.257 43 L HA 0.590 4.930 4.340 -0.000 0.000 0.290 43 L C 0.479 177.378 176.870 0.049 0.000 1.044 43 L CA -0.596 54.267 54.840 0.039 0.000 0.810 43 L CB 0.543 42.643 42.059 0.068 0.000 1.193 43 L HN 0.513 nan 8.230 nan 0.000 0.425 44 R N 1.665 122.198 120.500 0.055 0.000 1.589 44 R HA 0.279 4.619 4.340 -0.000 0.000 0.112 44 R C -0.030 176.309 176.300 0.066 0.000 1.790 44 R CA -0.094 56.035 56.100 0.049 0.000 1.885 44 R CB -0.284 30.038 30.300 0.037 0.000 1.244 44 R HN 0.675 nan 8.270 nan 0.000 0.571 45 D N 1.878 122.317 120.400 0.066 0.000 3.038 45 D HA 0.064 4.704 4.640 -0.000 0.000 0.243 45 D C -0.462 175.898 176.300 0.101 0.000 1.245 45 D CA 0.038 54.078 54.000 0.066 0.000 0.871 45 D CB -0.803 40.026 40.800 0.048 0.000 1.089 45 D HN 0.262 nan 8.370 nan 0.000 0.464 46 N N 1.307 120.095 118.700 0.147 0.000 2.765 46 N HA -0.193 4.547 4.740 -0.000 0.000 0.254 46 N C -1.206 174.519 175.510 0.357 0.000 1.094 46 N CA 0.580 53.794 53.050 0.272 0.000 0.680 46 N CB -0.671 37.919 38.487 0.171 0.000 0.902 46 N HN 0.245 nan 8.380 nan 0.000 0.557 47 Q N -0.327 119.623 119.800 0.250 0.000 2.462 47 Q HA 0.569 4.909 4.340 -0.000 0.000 0.285 47 Q C -0.672 175.371 176.000 0.071 0.000 1.035 47 Q CA -0.522 55.393 55.803 0.187 0.000 0.799 47 Q CB 1.368 30.180 28.738 0.124 0.000 1.452 47 Q HN 0.274 nan 8.270 nan 0.000 0.404 48 L N 1.858 123.080 121.223 -0.001 0.000 2.315 48 L HA 0.433 4.773 4.340 -0.000 0.000 0.278 48 L C -0.989 175.809 176.870 -0.120 0.000 1.088 48 L CA -0.684 54.050 54.840 -0.175 0.000 0.899 48 L CB 0.549 42.301 42.059 -0.512 0.000 1.277 48 L HN 0.353 nan 8.230 nan 0.000 0.431 49 V N 3.682 123.551 119.914 -0.076 0.000 2.498 49 V HA 0.187 4.307 4.120 -0.000 0.000 0.279 49 V C 0.513 176.552 176.094 -0.091 0.000 1.048 49 V CA -0.644 61.617 62.300 -0.066 0.000 0.967 49 V CB 1.774 33.581 31.823 -0.028 0.000 0.988 49 V HN 0.266 nan 8.190 nan 0.000 0.473 50 V N 8.470 128.311 119.914 -0.122 0.000 2.555 50 V HA 0.151 4.271 4.120 -0.000 0.000 0.286 50 V C -1.000 175.045 176.094 -0.082 0.000 1.044 50 V CA -0.771 61.435 62.300 -0.157 0.000 1.026 50 V CB 1.103 32.773 31.823 -0.256 0.000 0.981 50 V HN 0.802 nan 8.190 nan 0.000 0.480 51 P HA 0.008 nan 4.420 nan 0.000 0.196 51 P C 0.489 177.791 177.300 0.004 0.000 1.065 51 P CA 0.397 63.501 63.100 0.006 0.000 0.803 51 P CB 0.282 32.010 31.700 0.045 0.000 0.673 52 S N -1.188 114.541 115.700 0.049 0.000 2.651 52 S HA 0.202 4.672 4.470 -0.000 0.000 0.291 52 S C -0.168 174.469 174.600 0.062 0.000 1.141 52 S CA -0.632 57.600 58.200 0.054 0.000 1.027 52 S CB 0.126 63.369 63.200 0.073 0.000 1.043 52 S HN 0.042 nan 8.310 nan 0.000 0.530 53 E N 0.832 121.059 120.200 0.045 0.000 2.398 53 E HA 0.493 4.843 4.350 -0.000 0.000 0.263 53 E C 0.508 177.191 176.600 0.139 0.000 1.046 53 E CA 0.090 56.517 56.400 0.045 0.000 0.908 53 E CB 0.556 30.276 29.700 0.033 0.000 0.963 53 E HN 0.800 nan 8.360 nan 0.000 0.431 54 G N 0.751 109.646 108.800 0.158 0.000 2.351 54 G HA2 0.226 4.186 3.960 -0.000 0.000 0.279 54 G HA3 0.226 4.186 3.960 -0.000 0.000 0.279 54 G C -1.947 173.122 174.900 0.282 0.000 1.297 54 G CA -1.087 44.151 45.100 0.230 0.000 0.886 54 G HN 0.213 nan 8.290 nan 0.000 0.493 55 L N 0.691 122.080 121.223 0.277 0.000 2.272 55 L HA 0.748 5.088 4.340 -0.000 0.000 0.289 55 L C -1.047 176.016 176.870 0.322 0.000 1.032 55 L CA -0.607 54.381 54.840 0.246 0.000 0.810 55 L CB 0.961 43.094 42.059 0.123 0.000 1.205 55 L HN 0.486 nan 8.230 nan 0.000 0.422 56 Y N 2.598 122.942 120.300 0.075 0.000 2.477 56 Y HA 0.557 5.107 4.550 -0.000 0.000 0.347 56 Y C -0.327 175.636 175.900 0.104 0.000 0.981 56 Y CA -1.253 56.884 58.100 0.063 0.000 1.033 56 Y CB 2.089 40.562 38.460 0.022 0.000 1.245 56 Y HN 0.386 nan 8.280 nan 0.000 0.455 57 L N 4.683 126.037 121.223 0.218 0.000 2.331 57 L HA 0.578 4.918 4.340 -0.000 0.000 0.278 57 L C -1.037 175.967 176.870 0.222 0.000 1.106 57 L CA 0.044 55.019 54.840 0.225 0.000 0.824 57 L CB -0.019 42.161 42.059 0.202 0.000 1.142 57 L HN 0.475 nan 8.230 nan 0.000 0.443 58 I N 6.906 127.619 120.570 0.238 0.000 2.411 58 I HA 0.311 4.481 4.170 -0.000 0.000 0.284 58 I C -1.236 175.025 176.117 0.241 0.000 1.012 58 I CA -0.712 60.684 61.300 0.159 0.000 1.119 58 I CB 0.832 38.894 38.000 0.102 0.000 1.261 58 I HN 0.641 nan 8.210 nan 0.000 0.448 59 Y N 3.410 123.796 120.300 0.144 0.000 2.361 59 Y HA 0.777 5.327 4.550 -0.000 0.000 0.337 59 Y C -0.518 175.433 175.900 0.085 0.000 0.965 59 Y CA -1.205 56.924 58.100 0.048 0.000 1.091 59 Y CB 1.838 40.328 38.460 0.050 0.000 1.182 59 Y HN 0.402 nan 8.280 nan 0.000 0.450 60 S N 4.076 119.762 115.700 -0.023 0.000 2.737 60 S HA 0.359 4.829 4.470 -0.000 0.000 0.269 60 S C -1.453 173.059 174.600 -0.147 0.000 1.150 60 S CA -0.661 57.496 58.200 -0.072 0.000 1.077 60 S CB 0.572 63.606 63.200 -0.276 0.000 1.075 60 S HN 0.910 nan 8.310 nan 0.000 0.476 61 Q N 2.851 122.445 119.800 -0.343 0.000 2.306 61 Q HA 0.890 5.230 4.340 -0.000 0.000 0.265 61 Q C -1.223 174.544 176.000 -0.389 0.000 1.022 61 Q CA -0.919 54.668 55.803 -0.360 0.000 0.853 61 Q CB 1.910 30.445 28.738 -0.339 0.000 1.327 61 Q HN 0.368 nan 8.270 nan 0.000 0.449 62 V N 2.424 122.172 119.914 -0.278 0.000 3.040 62 V HA 0.597 4.717 4.120 -0.000 0.000 0.312 62 V C -1.087 174.900 176.094 -0.179 0.000 1.115 62 V CA -1.011 61.094 62.300 -0.325 0.000 0.998 62 V CB 2.242 33.750 31.823 -0.525 0.000 1.042 62 V HN 0.835 nan 8.190 nan 0.000 0.433 63 L N 2.145 123.211 121.223 -0.262 0.000 2.410 63 L HA 0.700 5.040 4.340 -0.000 0.000 0.270 63 L C -1.865 174.867 176.870 -0.230 0.000 0.983 63 L CA -0.248 54.558 54.840 -0.057 0.000 0.822 63 L CB 1.790 43.876 42.059 0.045 0.000 1.285 63 L HN 0.547 nan 8.230 nan 0.000 0.409 64 F N 4.240 124.243 119.950 0.089 0.000 2.458 64 F HA 0.531 5.058 4.527 -0.000 0.000 0.336 64 F C -0.021 175.757 175.800 -0.036 0.000 1.114 64 F CA -0.563 57.499 58.000 0.103 0.000 0.987 64 F CB 1.671 40.794 39.000 0.205 0.000 1.130 64 F HN 0.257 nan 8.300 nan 0.000 0.458 65 K N 2.130 122.457 120.400 -0.122 0.000 2.345 65 K HA 0.824 5.144 4.320 -0.000 0.000 0.255 65 K C -0.926 175.137 176.600 -0.895 0.000 0.934 65 K CA -0.682 55.180 56.287 -0.709 0.000 0.801 65 K CB 1.939 34.126 32.500 -0.522 0.000 1.137 65 K HN 0.890 nan 8.250 nan 0.000 0.424 66 G N 3.493 111.300 108.800 -1.656 0.000 2.505 66 G HA2 0.088 4.048 3.960 -0.000 0.000 0.292 66 G HA3 0.088 4.048 3.960 -0.000 0.000 0.292 66 G C -1.370 172.685 174.900 -1.408 0.000 1.332 66 G CA -0.558 43.585 45.100 -1.595 0.000 1.286 66 G HN 0.450 nan 8.290 nan 0.000 0.606 67 Q N 0.985 120.413 119.800 -0.620 0.000 2.281 67 Q HA 0.469 4.809 4.340 -0.000 0.000 0.267 67 Q C 0.861 176.733 176.000 -0.213 0.000 1.053 67 Q CA 1.412 57.005 55.803 -0.351 0.000 0.905 67 Q CB 1.092 29.723 28.738 -0.177 0.000 1.195 67 Q HN 1.769 nan 8.270 nan 0.000 0.398 68 G N 1.981 110.698 108.800 -0.139 0.000 2.750 68 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.686 68 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.686 68 G C -0.487 174.560 174.900 0.244 0.000 1.395 68 G CA -0.426 44.702 45.100 0.048 0.000 0.918 68 G HN 0.753 nan 8.290 nan 0.000 0.594 69 c N 5.723 124.505 118.600 0.304 0.000 2.250 69 c HA 0.713 5.283 4.570 -0.000 0.000 0.319 69 c C -0.422 173.757 174.090 0.147 0.000 1.124 69 c CA -1.607 54.919 56.329 0.329 0.000 1.527 69 c CB -0.104 42.425 42.510 0.031 0.000 2.001 69 c HN 0.751 nan 8.230 nan 0.000 0.435 70 P HA -0.009 nan 4.420 nan 0.000 0.237 70 P C 0.389 177.733 177.300 0.074 0.000 1.312 70 P CA 1.002 64.172 63.100 0.117 0.000 0.731 70 P CB 0.287 32.076 31.700 0.148 0.000 0.990 71 S N -4.404 111.342 115.700 0.077 0.000 3.137 71 S HA 0.590 5.060 4.470 -0.000 0.000 0.292 71 S C 0.529 175.190 174.600 0.102 0.000 1.041 71 S CA 0.332 58.581 58.200 0.082 0.000 0.956 71 S CB 0.659 63.898 63.200 0.065 0.000 1.360 71 S HN 0.459 nan 8.310 nan 0.000 0.690 72 T N 0.561 115.179 114.554 0.107 0.000 13.692 72 T HA -0.263 4.087 4.350 -0.000 0.000 0.419 72 T C -0.199 174.629 174.700 0.214 0.000 1.441 72 T CA 2.059 64.225 62.100 0.109 0.000 2.347 72 T CB -1.947 66.970 68.868 0.082 0.000 2.784 72 T HN 1.613 nan 8.240 nan 0.000 0.481 73 H N -1.199 117.859 119.070 -0.021 0.000 5.672 73 H HA 0.094 4.650 4.556 -0.000 0.000 0.770 73 H C 0.704 176.005 175.328 -0.045 0.000 1.882 73 H CA 0.932 56.949 56.048 -0.051 0.000 1.494 73 H CB -1.217 28.513 29.762 -0.054 0.000 3.953 73 H HN 0.581 nan 8.280 nan 0.000 0.665 74 V N -1.752 118.166 119.914 0.005 0.000 2.594 74 V HA -0.079 4.041 4.120 -0.000 0.000 0.253 74 V C 1.332 177.400 176.094 -0.042 0.000 1.069 74 V CA 0.834 63.146 62.300 0.021 0.000 1.082 74 V CB -0.455 31.432 31.823 0.107 0.000 0.680 74 V HN 0.444 nan 8.190 nan 0.000 0.469 75 L N 1.512 122.647 121.223 -0.147 0.000 3.582 75 L HA -0.177 4.163 4.340 -0.000 0.000 0.558 75 L C 0.316 177.068 176.870 -0.197 0.000 1.020 75 L CA 0.970 55.683 54.840 -0.212 0.000 1.015 75 L CB -1.619 40.365 42.059 -0.126 0.000 0.992 75 L HN 0.622 nan 8.230 nan 0.000 0.677 76 L N 0.659 121.686 121.223 -0.326 0.000 2.578 76 L HA 0.389 4.729 4.340 -0.000 0.000 0.279 76 L C 0.856 177.533 176.870 -0.323 0.000 1.227 76 L CA 0.429 55.010 54.840 -0.433 0.000 0.900 76 L CB 0.098 41.494 42.059 -1.106 0.000 1.144 76 L HN 0.645 nan 8.230 nan 0.000 0.496 77 T N 1.329 115.819 114.554 -0.107 0.000 2.906 77 T HA 0.426 4.776 4.350 -0.000 0.000 0.295 77 T C -1.157 173.662 174.700 0.198 0.000 1.061 77 T CA -0.595 61.516 62.100 0.019 0.000 1.000 77 T CB 1.454 70.329 68.868 0.012 0.000 1.103 77 T HN 0.889 nan 8.240 nan 0.000 0.486 78 H N 1.617 120.732 119.070 0.075 0.000 2.877 78 H HA 0.522 5.078 4.556 -0.000 0.000 0.347 78 H C -1.418 173.924 175.328 0.025 0.000 1.042 78 H CA -0.489 55.615 56.048 0.094 0.000 1.276 78 H CB 2.157 32.009 29.762 0.150 0.000 1.681 78 H HN 0.817 nan 8.280 nan 0.000 0.521 79 T N 4.704 119.079 114.554 -0.297 0.000 2.930 79 T HA 0.607 4.957 4.350 -0.000 0.000 0.290 79 T C -0.835 173.603 174.700 -0.438 0.000 1.052 79 T CA -0.615 61.273 62.100 -0.354 0.000 1.017 79 T CB 1.185 69.980 68.868 -0.122 0.000 1.137 79 T HN 0.525 nan 8.240 nan 0.000 0.511 80 I N 3.166 123.523 120.570 -0.356 0.000 2.512 80 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 80 I C -0.408 175.592 176.117 -0.195 0.000 1.069 80 I CA -0.817 60.290 61.300 -0.321 0.000 1.056 80 I CB 2.277 40.042 38.000 -0.391 0.000 1.229 80 I HN 0.797 nan 8.210 nan 0.000 0.429 81 S N 5.264 120.890 115.700 -0.124 0.000 2.542 81 S HA 0.616 5.086 4.470 -0.000 0.000 0.293 81 S C -0.595 173.971 174.600 -0.057 0.000 1.089 81 S CA -0.957 57.197 58.200 -0.076 0.000 0.961 81 S CB 2.485 65.668 63.200 -0.029 0.000 1.062 81 S HN 0.704 nan 8.310 nan 0.000 0.483 82 R N 2.258 122.725 120.500 -0.055 0.000 2.471 82 R HA 0.445 4.785 4.340 -0.000 0.000 0.292 82 R C -0.718 175.586 176.300 0.007 0.000 1.192 82 R CA -0.552 55.524 56.100 -0.041 0.000 1.257 82 R CB 0.025 30.285 30.300 -0.068 0.000 1.130 82 R HN 0.854 nan 8.270 nan 0.000 0.558 83 I N 4.884 125.465 120.570 0.018 0.000 2.352 83 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 83 I C -0.318 175.815 176.117 0.026 0.000 1.036 83 I CA -0.185 61.139 61.300 0.039 0.000 1.336 83 I CB 1.290 39.313 38.000 0.039 0.000 1.407 83 I HN 0.497 nan 8.210 nan 0.000 0.497 84 V N 7.581 127.519 119.914 0.040 0.000 5.190 84 V HA 0.262 4.382 4.120 -0.000 0.000 0.160 84 V C 0.604 176.712 176.094 0.023 0.000 0.952 84 V CA 1.050 63.365 62.300 0.024 0.000 1.434 84 V CB 1.311 33.153 31.823 0.031 0.000 2.359 84 V HN 0.633 nan 8.190 nan 0.000 0.356 85 V N -1.586 118.346 119.914 0.031 0.000 3.193 85 V HA 0.235 4.355 4.120 -0.000 0.000 0.237 85 V C 2.071 178.184 176.094 0.031 0.000 1.447 85 V CA 1.694 64.007 62.300 0.023 0.000 1.227 85 V CB 0.839 32.671 31.823 0.014 0.000 1.040 85 V HN 0.749 nan 8.190 nan 0.000 0.458 86 S N -0.239 115.494 115.700 0.056 0.000 2.309 86 S HA -0.032 4.438 4.470 -0.000 0.000 0.206 86 S C 0.993 175.646 174.600 0.088 0.000 1.028 86 S CA 1.312 59.556 58.200 0.072 0.000 0.972 86 S CB -0.396 62.861 63.200 0.094 0.000 0.961 86 S HN 0.597 nan 8.310 nan 0.000 0.449 87 Y N 3.509 123.813 120.300 0.006 0.000 2.903 87 Y HA 0.328 4.878 4.550 0.000 0.000 0.387 87 Y C 0.636 176.539 175.900 0.005 0.000 1.189 87 Y CA -0.594 57.510 58.100 0.007 0.000 1.856 87 Y CB -0.543 37.924 38.460 0.010 0.000 1.917 87 Y HN 0.462 nan 8.280 nan 0.000 0.448 88 Q N -0.659 119.182 119.800 0.068 0.000 3.141 88 Q HA 0.081 4.421 4.340 -0.000 0.000 0.304 88 Q C -0.099 175.914 176.000 0.021 0.000 1.305 88 Q CA 0.358 56.188 55.803 0.046 0.000 0.929 88 Q CB -0.229 28.519 28.738 0.018 0.000 1.701 88 Q HN 0.354 nan 8.270 nan 0.000 0.483 89 T N 0.110 114.701 114.554 0.063 0.000 3.043 89 T HA 0.143 4.493 4.350 -0.000 0.000 0.272 89 T C -0.867 173.890 174.700 0.094 0.000 0.990 89 T CA -0.367 61.759 62.100 0.043 0.000 0.897 89 T CB 0.330 69.162 68.868 -0.059 0.000 1.111 89 T HN 0.439 nan 8.240 nan 0.000 0.529 90 K N 1.541 122.011 120.400 0.116 0.000 5.562 90 K HA -0.072 4.248 4.320 -0.000 0.000 0.886 90 K C -0.760 175.895 176.600 0.093 0.000 2.047 90 K CA -0.088 56.249 56.287 0.084 0.000 1.538 90 K CB -1.009 31.523 32.500 0.054 0.000 2.666 90 K HN 0.323 nan 8.250 nan 0.000 0.211 91 V N 0.382 120.330 119.914 0.057 0.000 2.483 91 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 91 V C 0.523 176.615 176.094 -0.002 0.000 1.035 91 V CA -0.783 61.529 62.300 0.022 0.000 0.896 91 V CB 1.860 33.672 31.823 -0.018 0.000 0.986 91 V HN 0.681 nan 8.190 nan 0.000 0.447 92 N N 3.170 121.869 118.700 -0.003 0.000 2.410 92 N HA 0.115 4.855 4.740 -0.000 0.000 0.281 92 N C 0.973 176.469 175.510 -0.023 0.000 1.241 92 N CA -0.102 52.936 53.050 -0.020 0.000 0.998 92 N CB 0.608 39.089 38.487 -0.010 0.000 1.376 92 N HN 0.889 nan 8.380 nan 0.000 0.490 93 L N 3.971 125.142 121.223 -0.088 0.000 1.970 93 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 93 L C -0.087 176.718 176.870 -0.108 0.000 1.071 93 L CA 1.416 56.139 54.840 -0.196 0.000 0.751 93 L CB 0.177 42.016 42.059 -0.368 0.000 0.889 93 L HN 0.494 nan 8.230 nan 0.000 0.432 94 L N -1.190 119.956 121.223 -0.127 0.000 2.565 94 L HA 0.351 4.691 4.340 -0.000 0.000 0.261 94 L C -1.042 175.758 176.870 -0.116 0.000 0.932 94 L CA -0.288 54.523 54.840 -0.049 0.000 0.878 94 L CB 1.905 43.953 42.059 -0.018 0.000 1.333 94 L HN -0.096 nan 8.230 nan 0.000 0.409 95 S N 1.426 117.086 115.700 -0.066 0.000 2.552 95 S HA 0.955 5.425 4.470 -0.000 0.000 0.272 95 S C -1.612 172.970 174.600 -0.031 0.000 1.150 95 S CA 0.242 58.385 58.200 -0.095 0.000 0.849 95 S CB 2.054 65.197 63.200 -0.095 0.000 1.113 95 S HN 0.908 nan 8.310 nan 0.000 0.458 96 A N 1.930 124.739 122.820 -0.018 0.000 2.567 96 A HA 0.944 5.264 4.320 -0.000 0.000 0.289 96 A C -1.807 175.783 177.584 0.010 0.000 1.177 96 A CA -0.723 51.319 52.037 0.010 0.000 0.694 96 A CB 0.948 19.968 19.000 0.032 0.000 1.292 96 A HN 0.886 nan 8.150 nan 0.000 0.425 97 I N -0.696 119.873 120.570 -0.003 0.000 2.722 97 I HA 0.638 4.808 4.170 -0.000 0.000 0.295 97 I C -0.637 175.446 176.117 -0.057 0.000 1.161 97 I CA -0.574 60.707 61.300 -0.032 0.000 1.032 97 I CB 2.410 40.389 38.000 -0.034 0.000 1.244 97 I HN 0.610 nan 8.210 nan 0.000 0.421 98 K N 2.838 123.168 120.400 -0.116 0.000 2.513 98 K HA 0.595 4.915 4.320 -0.000 0.000 0.251 98 K C -1.100 175.352 176.600 -0.247 0.000 0.939 98 K CA -0.470 55.726 56.287 -0.152 0.000 0.793 98 K CB 2.017 34.438 32.500 -0.130 0.000 1.241 98 K HN 0.794 nan 8.250 nan 0.000 0.431 99 S N 3.446 119.002 115.700 -0.240 0.000 2.498 99 S HA 0.379 4.849 4.470 -0.000 0.000 0.324 99 S C -1.619 172.740 174.600 -0.401 0.000 1.071 99 S CA -1.081 56.918 58.200 -0.335 0.000 1.113 99 S CB 1.273 64.315 63.200 -0.264 0.000 0.976 99 S HN 0.578 nan 8.310 nan 0.000 0.462 100 P HA 0.191 nan 4.420 nan 0.000 0.235 100 P C -0.071 176.853 177.300 -0.626 0.000 1.177 100 P CA 0.049 62.728 63.100 -0.701 0.000 0.785 100 P CB 0.114 31.051 31.700 -1.272 0.000 0.885 101 c N 1.183 119.412 118.600 -0.617 0.000 2.225 101 c HA 0.335 4.905 4.570 -0.000 0.000 0.323 101 c C 1.786 175.636 174.090 -0.399 0.000 1.164 101 c CA -0.195 55.842 56.329 -0.486 0.000 1.565 101 c CB -0.784 41.404 42.510 -0.537 0.000 2.124 101 c HN 0.264 nan 8.230 nan 0.000 0.461 102 Q N 1.776 121.469 119.800 -0.178 0.000 2.200 102 Q HA 0.259 4.599 4.340 -0.000 0.000 0.197 102 Q C 0.680 176.711 176.000 0.053 0.000 0.953 102 Q CA 0.865 56.660 55.803 -0.013 0.000 0.851 102 Q CB 0.397 29.135 28.738 0.000 0.000 0.938 102 Q HN 0.587 nan 8.270 nan 0.000 0.488 103 R N -0.732 119.768 120.500 -0.000 0.000 2.633 103 R HA 0.197 4.537 4.340 -0.000 0.000 0.255 103 R C -1.168 175.139 176.300 0.012 0.000 1.106 103 R CA 0.035 56.149 56.100 0.022 0.000 0.959 103 R CB 1.422 31.740 30.300 0.031 0.000 1.259 103 R HN 0.143 nan 8.270 nan 0.000 0.453 104 E N 0.040 120.255 120.200 0.024 0.000 2.876 104 E HA 0.043 4.393 4.350 -0.000 0.000 0.286 104 E C -0.777 175.847 176.600 0.040 0.000 1.128 104 E CA 1.155 57.576 56.400 0.034 0.000 2.071 104 E CB 0.074 29.803 29.700 0.049 0.000 2.256 104 E HN 0.682 nan 8.360 nan 0.000 1.056 105 T N 3.639 118.223 114.554 0.049 0.000 3.549 105 T HA -0.113 4.237 4.350 -0.000 0.000 0.398 105 T C -2.438 172.287 174.700 0.041 0.000 0.766 105 T CA 0.735 62.864 62.100 0.048 0.000 2.007 105 T CB -1.061 67.832 68.868 0.041 0.000 1.727 105 T HN 0.083 nan 8.240 nan 0.000 0.693 106 P HA 0.034 nan 4.420 nan 0.000 0.218 106 P C 0.976 178.294 177.300 0.029 0.000 1.473 106 P CA 0.141 63.263 63.100 0.037 0.000 0.957 106 P CB 0.270 31.996 31.700 0.042 0.000 1.772 107 E N 0.657 120.872 120.200 0.025 0.000 2.347 107 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 107 E C 1.873 178.483 176.600 0.017 0.000 1.008 107 E CA 0.520 56.931 56.400 0.020 0.000 0.852 107 E CB -0.363 29.348 29.700 0.018 0.000 0.783 107 E HN 0.364 nan 8.360 nan 0.000 0.505 108 G N -0.336 108.474 108.800 0.017 0.000 3.295 108 G HA2 0.218 4.178 3.960 -0.000 0.000 0.231 108 G HA3 0.218 4.178 3.960 -0.000 0.000 0.231 108 G C 0.747 175.656 174.900 0.014 0.000 1.277 108 G CA 0.735 45.844 45.100 0.015 0.000 1.013 108 G HN 0.304 nan 8.290 nan 0.000 0.509 109 A N -0.960 121.869 122.820 0.014 0.000 3.507 109 A HA 0.426 4.746 4.320 -0.000 0.000 0.159 109 A C 0.778 178.369 177.584 0.011 0.000 1.313 109 A CA 1.200 53.244 52.037 0.012 0.000 1.300 109 A CB -0.413 18.595 19.000 0.014 0.000 1.020 109 A HN 0.626 nan 8.150 nan 0.000 0.470 110 E N -2.643 117.565 120.200 0.013 0.000 3.026 110 E HA 0.197 4.547 4.350 -0.000 0.000 0.271 110 E C 0.482 177.089 176.600 0.011 0.000 0.499 110 E CA 1.510 57.917 56.400 0.012 0.000 1.976 110 E CB -1.415 28.288 29.700 0.006 0.000 2.815 110 E HN 2.560 nan 8.360 nan 0.000 0.619 111 A N -0.159 122.668 122.820 0.012 0.000 6.076 111 A HA -0.113 4.207 4.320 -0.000 0.000 0.244 111 A C -0.800 176.785 177.584 0.002 0.000 2.254 111 A CA 1.428 53.473 52.037 0.013 0.000 0.704 111 A CB -0.953 18.063 19.000 0.026 0.000 0.977 111 A HN 0.168 nan 8.150 nan 0.000 0.353 112 K N 0.890 121.293 120.400 0.005 0.000 2.340 112 K HA 0.795 5.115 4.320 -0.000 0.000 0.244 112 K C -2.646 173.934 176.600 -0.034 0.000 0.973 112 K CA -1.333 54.953 56.287 -0.003 0.000 0.828 112 K CB 0.992 33.506 32.500 0.024 0.000 1.226 112 K HN 0.581 nan 8.250 nan 0.000 0.437 113 P HA 0.201 nan 4.420 nan 0.000 0.293 113 P C -0.793 176.423 177.300 -0.141 0.000 1.298 113 P CA -0.466 62.460 63.100 -0.289 0.000 0.757 113 P CB 0.365 31.843 31.700 -0.369 0.000 1.262 114 W N -2.681 118.524 121.300 -0.157 0.000 3.033 114 W HA 0.583 5.243 4.660 -0.000 0.000 0.336 114 W C -2.132 174.192 176.519 -0.325 0.000 1.173 114 W CA -0.852 56.416 57.345 -0.128 0.000 1.185 114 W CB 0.518 29.883 29.460 -0.158 0.000 1.425 114 W HN 0.241 nan 8.180 nan 0.000 0.536 115 Y N 1.152 121.661 120.300 0.348 0.000 2.406 115 Y HA 0.401 4.951 4.550 -0.000 0.000 0.340 115 Y C -0.674 175.374 175.900 0.246 0.000 0.975 115 Y CA -0.744 57.510 58.100 0.256 0.000 1.056 115 Y CB 2.755 41.285 38.460 0.117 0.000 1.210 115 Y HN 0.472 nan 8.280 nan 0.000 0.448 116 E N 4.514 124.945 120.200 0.385 0.000 2.404 116 E HA 0.383 4.733 4.350 -0.000 0.000 0.298 116 E C -3.062 173.730 176.600 0.320 0.000 0.908 116 E CA -2.121 54.435 56.400 0.260 0.000 0.808 116 E CB 1.775 31.528 29.700 0.088 0.000 1.380 116 E HN 0.129 nan 8.360 nan 0.000 0.392 117 P HA 0.444 nan 4.420 nan 0.000 0.282 117 P C -0.591 176.838 177.300 0.214 0.000 1.249 117 P CA -0.372 62.859 63.100 0.219 0.000 0.806 117 P CB 0.950 32.752 31.700 0.170 0.000 0.984 118 I N 2.429 123.131 120.570 0.219 0.000 2.560 118 I HA 0.210 4.380 4.170 -0.000 0.000 0.278 118 I C -1.044 175.203 176.117 0.216 0.000 1.089 118 I CA -0.751 60.686 61.300 0.229 0.000 1.086 118 I CB 1.112 39.290 38.000 0.296 0.000 1.202 118 I HN 0.294 nan 8.210 nan 0.000 0.471 119 Y N 7.030 127.405 120.300 0.125 0.000 2.350 119 Y HA 0.568 5.118 4.550 0.000 0.000 0.340 119 Y C -0.896 175.090 175.900 0.144 0.000 1.006 119 Y CA -0.192 57.984 58.100 0.126 0.000 1.166 119 Y CB 0.901 39.422 38.460 0.101 0.000 1.168 119 Y HN 0.420 nan 8.280 nan 0.000 0.502 120 L N 5.508 126.743 121.223 0.020 0.000 2.329 120 L HA 0.856 5.196 4.340 -0.000 0.000 0.279 120 L C 0.006 176.917 176.870 0.068 0.000 1.014 120 L CA -0.582 54.309 54.840 0.084 0.000 0.814 120 L CB 1.866 43.916 42.059 -0.015 0.000 1.257 120 L HN 0.844 nan 8.230 nan 0.000 0.424 121 G N 1.245 110.198 108.800 0.256 0.000 2.632 121 G HA2 0.673 4.633 3.960 -0.000 0.000 0.292 121 G HA3 0.673 4.633 3.960 -0.000 0.000 0.292 121 G C -1.255 173.823 174.900 0.297 0.000 1.465 121 G CA 0.071 45.377 45.100 0.344 0.000 0.824 121 G HN 0.927 nan 8.290 nan 0.000 0.509 122 G N -2.073 106.912 108.800 0.308 0.000 2.321 122 G HA2 0.637 4.597 3.960 -0.000 0.000 0.296 122 G HA3 0.637 4.597 3.960 -0.000 0.000 0.296 122 G C -1.925 173.182 174.900 0.345 0.000 1.287 122 G CA 0.284 45.578 45.100 0.323 0.000 0.846 122 G HN 1.846 nan 8.290 nan 0.000 0.508 123 V N -0.100 120.015 119.914 0.335 0.000 2.623 123 V HA 0.879 4.999 4.120 -0.000 0.000 0.304 123 V C -1.531 174.736 176.094 0.289 0.000 1.054 123 V CA -0.785 61.692 62.300 0.294 0.000 0.882 123 V CB 1.155 33.075 31.823 0.160 0.000 1.002 123 V HN 0.721 nan 8.190 nan 0.000 0.424 124 F N 3.170 123.172 119.950 0.087 0.000 2.640 124 F HA 0.618 5.145 4.527 -0.000 0.000 0.324 124 F C 0.163 176.003 175.800 0.067 0.000 1.077 124 F CA -0.746 57.291 58.000 0.061 0.000 0.965 124 F CB 2.148 41.175 39.000 0.044 0.000 1.351 124 F HN 0.273 nan 8.300 nan 0.000 0.487 125 Q N 3.634 123.567 119.800 0.222 0.000 2.509 125 Q HA 0.342 4.682 4.340 -0.000 0.000 0.236 125 Q C -1.228 174.842 176.000 0.116 0.000 1.073 125 Q CA -0.466 55.417 55.803 0.133 0.000 0.867 125 Q CB 1.055 29.834 28.738 0.069 0.000 1.181 125 Q HN 0.431 nan 8.270 nan 0.000 0.526 126 L N -0.203 121.061 121.223 0.067 0.000 2.322 126 L HA 0.682 5.022 4.340 -0.000 0.000 0.269 126 L C -0.005 176.829 176.870 -0.059 0.000 1.012 126 L CA -0.832 53.993 54.840 -0.026 0.000 0.815 126 L CB 0.963 42.947 42.059 -0.125 0.000 1.295 126 L HN 0.287 nan 8.230 nan 0.000 0.438 127 E N 0.194 120.357 120.200 -0.063 0.000 2.285 127 E HA 0.358 4.708 4.350 -0.000 0.000 0.254 127 E C -0.855 175.699 176.600 -0.077 0.000 1.011 127 E CA -1.026 55.345 56.400 -0.048 0.000 0.873 127 E CB 1.522 31.213 29.700 -0.016 0.000 1.229 127 E HN 0.506 nan 8.360 nan 0.000 0.422 128 K N 0.503 120.878 120.400 -0.041 0.000 2.447 128 K HA 0.073 4.393 4.320 -0.000 0.000 0.281 128 K C 0.178 176.755 176.600 -0.039 0.000 1.031 128 K CA 0.914 57.179 56.287 -0.035 0.000 1.019 128 K CB -0.179 32.315 32.500 -0.010 0.000 0.918 128 K HN 0.722 nan 8.250 nan 0.000 0.476 129 G N 3.727 112.498 108.800 -0.049 0.000 2.272 129 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.280 129 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.280 129 G C -0.956 173.917 174.900 -0.045 0.000 1.067 129 G CA 0.155 45.231 45.100 -0.040 0.000 0.902 129 G HN 0.746 nan 8.290 nan 0.000 0.500 130 D N -0.273 120.082 120.400 -0.075 0.000 2.198 130 D HA 0.475 5.115 4.640 -0.000 0.000 0.245 130 D C 0.817 177.078 176.300 -0.066 0.000 1.079 130 D CA -0.262 53.697 54.000 -0.069 0.000 0.854 130 D CB 0.699 41.443 40.800 -0.094 0.000 1.148 130 D HN 0.302 nan 8.370 nan 0.000 0.456 131 R N 2.362 122.844 120.500 -0.029 0.000 2.205 131 R HA 0.345 4.685 4.340 -0.000 0.000 0.342 131 R C -0.473 175.832 176.300 0.010 0.000 1.058 131 R CA -0.496 55.601 56.100 -0.005 0.000 0.904 131 R CB 0.610 30.922 30.300 0.019 0.000 1.089 131 R HN 0.306 nan 8.270 nan 0.000 0.471 132 L N 2.611 123.844 121.223 0.017 0.000 2.265 132 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 132 L C -0.160 176.861 176.870 0.252 0.000 1.033 132 L CA -0.389 54.506 54.840 0.091 0.000 0.814 132 L CB 1.634 43.726 42.059 0.054 0.000 1.203 132 L HN 0.509 nan 8.230 nan 0.000 0.423 133 S N 2.570 118.360 115.700 0.150 0.000 2.474 133 S HA 0.628 5.098 4.470 -0.000 0.000 0.321 133 S C 0.060 174.638 174.600 -0.037 0.000 1.080 133 S CA -0.622 57.658 58.200 0.133 0.000 1.106 133 S CB 1.765 65.027 63.200 0.104 0.000 0.984 133 S HN 0.672 nan 8.310 nan 0.000 0.464 134 A N 3.731 126.470 122.820 -0.136 0.000 2.252 134 A HA 0.654 4.974 4.320 -0.000 0.000 0.309 134 A C -0.154 177.556 177.584 0.210 0.000 1.285 134 A CA -0.578 51.322 52.037 -0.229 0.000 0.900 134 A CB 0.257 18.775 19.000 -0.804 0.000 1.157 134 A HN 0.786 nan 8.150 nan 0.000 0.536 135 E N 1.531 121.844 120.200 0.188 0.000 2.293 135 E HA 0.514 4.864 4.350 -0.000 0.000 0.270 135 E C -0.882 175.883 176.600 0.275 0.000 0.879 135 E CA -0.530 56.000 56.400 0.217 0.000 0.756 135 E CB 2.542 32.311 29.700 0.115 0.000 1.208 135 E HN 0.731 nan 8.360 nan 0.000 0.428 136 I N 0.716 121.415 120.570 0.215 0.000 2.378 136 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 136 I C 0.941 177.157 176.117 0.164 0.000 0.992 136 I CA -0.851 60.592 61.300 0.238 0.000 1.154 136 I CB 1.296 39.432 38.000 0.227 0.000 1.315 136 I HN 0.473 nan 8.210 nan 0.000 0.448 137 N N 6.547 125.341 118.700 0.156 0.000 2.289 137 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 137 N C 0.245 175.813 175.510 0.096 0.000 1.016 137 N CA 1.076 54.185 53.050 0.098 0.000 0.872 137 N CB 0.061 38.590 38.487 0.071 0.000 0.973 137 N HN 0.703 nan 8.380 nan 0.000 0.433 138 R N 0.906 121.498 120.500 0.154 0.000 2.407 138 R HA 0.258 4.598 4.340 -0.000 0.000 0.298 138 R C -1.905 174.489 176.300 0.157 0.000 1.166 138 R CA -1.432 54.743 56.100 0.125 0.000 1.006 138 R CB 1.915 32.292 30.300 0.127 0.000 1.145 138 R HN 0.161 nan 8.270 nan 0.000 0.538 139 P HA -0.132 nan 4.420 nan 0.000 0.234 139 P C 0.010 177.278 177.300 -0.055 0.000 1.167 139 P CA 0.984 64.081 63.100 -0.005 0.000 0.763 139 P CB 0.359 32.040 31.700 -0.032 0.000 0.835 140 D N -0.909 119.443 120.400 -0.081 0.000 2.103 140 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 140 D C 0.292 176.521 176.300 -0.117 0.000 0.978 140 D CA 0.797 54.696 54.000 -0.167 0.000 0.829 140 D CB -1.354 39.269 40.800 -0.296 0.000 0.981 140 D HN 0.078 nan 8.370 nan 0.000 0.464 141 Y N 0.975 121.313 120.300 0.064 0.000 2.624 141 Y HA 0.462 5.012 4.550 0.000 0.000 0.354 141 Y C 0.327 176.216 175.900 -0.019 0.000 1.051 141 Y CA -0.402 57.775 58.100 0.128 0.000 1.377 141 Y CB -0.291 38.447 38.460 0.465 0.000 1.168 141 Y HN 0.042 nan 8.280 nan 0.000 0.525 142 L N 1.849 123.021 121.223 -0.086 0.000 2.459 142 L HA 0.611 4.951 4.340 -0.000 0.000 0.238 142 L C -1.325 175.361 176.870 -0.307 0.000 1.152 142 L CA -1.211 53.426 54.840 -0.339 0.000 1.091 142 L CB 2.531 44.309 42.059 -0.468 0.000 1.596 142 L HN 0.248 nan 8.230 nan 0.000 0.422 143 L N 0.347 121.338 121.223 -0.386 0.000 2.905 143 L HA 0.221 4.561 4.340 -0.000 0.000 0.260 143 L C -1.467 175.323 176.870 -0.132 0.000 0.933 143 L CA -0.217 54.488 54.840 -0.226 0.000 1.034 143 L CB 1.821 43.878 42.059 -0.004 0.000 1.550 143 L HN 0.467 nan 8.230 nan 0.000 0.480 144 F N 2.160 122.121 119.950 0.017 0.000 2.653 144 F HA 0.324 4.851 4.527 -0.000 0.000 0.304 144 F C 1.390 177.210 175.800 0.034 0.000 1.092 144 F CA -0.178 57.835 58.000 0.022 0.000 1.279 144 F CB 0.522 39.527 39.000 0.008 0.000 1.044 144 F HN 0.467 nan 8.300 nan 0.000 0.564 145 A N 1.606 124.526 122.820 0.168 0.000 3.078 145 A HA 0.545 4.865 4.320 -0.000 0.000 0.279 145 A C 0.300 177.948 177.584 0.106 0.000 1.594 145 A CA -0.079 52.029 52.037 0.118 0.000 1.301 145 A CB -0.846 18.205 19.000 0.085 0.000 1.162 145 A HN 0.533 nan 8.150 nan 0.000 0.585 146 E N -1.402 118.873 120.200 0.124 0.000 2.315 146 E HA 0.580 4.930 4.350 -0.000 0.000 0.256 146 E C -0.029 176.640 176.600 0.116 0.000 1.148 146 E CA -0.227 56.245 56.400 0.120 0.000 0.898 146 E CB 0.314 30.107 29.700 0.154 0.000 1.708 146 E HN 0.070 nan 8.360 nan 0.000 0.473 147 S N -1.859 113.917 115.700 0.127 0.000 3.448 147 S HA 0.359 4.829 4.470 -0.000 0.000 0.254 147 S C 0.183 174.887 174.600 0.173 0.000 1.102 147 S CA 0.458 58.726 58.200 0.113 0.000 0.797 147 S CB 0.870 64.117 63.200 0.079 0.000 0.891 147 S HN 0.735 nan 8.310 nan 0.000 0.474 148 G N 1.505 110.442 108.800 0.229 0.000 4.332 148 G HA2 0.480 4.440 3.960 -0.000 0.000 0.321 148 G HA3 0.480 4.440 3.960 -0.000 0.000 0.321 148 G C -0.152 174.984 174.900 0.394 0.000 1.439 148 G CA -0.165 45.194 45.100 0.433 0.000 0.900 148 G HN 0.366 nan 8.290 nan 0.000 0.515 149 Q N -0.371 119.573 119.800 0.240 0.000 2.511 149 Q HA 0.233 4.573 4.340 -0.000 0.000 0.236 149 Q C 0.303 176.230 176.000 -0.121 0.000 0.893 149 Q CA 0.572 56.417 55.803 0.070 0.000 0.947 149 Q CB 1.507 30.296 28.738 0.086 0.000 1.110 149 Q HN 0.357 nan 8.270 nan 0.000 0.591 150 V N 1.671 121.568 119.914 -0.028 0.000 2.540 150 V HA 0.497 4.617 4.120 -0.000 0.000 0.302 150 V C -1.013 175.194 176.094 0.188 0.000 1.035 150 V CA -0.733 61.537 62.300 -0.049 0.000 0.873 150 V CB 0.893 32.755 31.823 0.066 0.000 0.992 150 V HN 0.348 nan 8.190 nan 0.000 0.428 151 Y N 3.375 123.846 120.300 0.285 0.000 3.024 151 Y HA 0.773 5.323 4.550 -0.000 0.000 0.383 151 Y C -1.950 173.869 175.900 -0.136 0.000 1.352 151 Y CA -1.690 56.546 58.100 0.226 0.000 1.115 151 Y CB 0.454 39.106 38.460 0.320 0.000 2.400 151 Y HN 0.480 nan 8.280 nan 0.000 0.394 152 F N 0.288 120.142 119.950 -0.160 0.000 2.664 152 F HA 0.912 5.439 4.527 -0.000 0.000 0.317 152 F C -0.486 174.964 175.800 -0.583 0.000 1.108 152 F CA -0.907 56.791 58.000 -0.503 0.000 0.957 152 F CB 2.120 40.565 39.000 -0.926 0.000 1.365 152 F HN 1.177 nan 8.300 nan 0.000 0.475 153 G N 2.331 110.631 108.800 -0.834 0.000 2.596 153 G HA2 0.601 4.561 3.960 -0.000 0.000 0.296 153 G HA3 0.601 4.561 3.960 -0.000 0.000 0.296 153 G C -2.501 171.666 174.900 -1.221 0.000 1.513 153 G CA -0.286 43.960 45.100 -1.423 0.000 0.851 153 G HN 0.983 nan 8.290 nan 0.000 0.548 154 I N -1.029 119.137 120.570 -0.674 0.000 2.913 154 I HA 0.932 5.102 4.170 -0.000 0.000 0.302 154 I C -1.477 174.607 176.117 -0.055 0.000 1.246 154 I CA -1.636 59.516 61.300 -0.246 0.000 1.010 154 I CB 2.205 40.118 38.000 -0.145 0.000 1.259 154 I HN 0.706 nan 8.210 nan 0.000 0.434 155 I N 3.147 123.722 120.570 0.009 0.000 2.692 155 I HA 0.890 5.060 4.170 -0.000 0.000 0.293 155 I C -0.246 175.640 176.117 -0.386 0.000 1.200 155 I CA -0.404 60.836 61.300 -0.100 0.000 1.036 155 I CB 1.854 39.855 38.000 0.002 0.000 1.258 155 I HN 1.068 nan 8.210 nan 0.000 0.421 156 A N 6.730 129.179 122.820 -0.618 0.000 2.280 156 A HA 0.820 5.140 4.320 -0.000 0.000 0.268 156 A C -0.691 176.653 177.584 -0.399 0.000 1.111 156 A CA -0.198 51.290 52.037 -0.916 0.000 0.814 156 A CB 0.373 18.956 19.000 -0.695 0.000 1.093 156 A HN 0.760 nan 8.150 nan 0.000 0.498 157 L N 0.000 121.051 121.223 -0.287 0.000 2.949 157 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 157 L CA 0.000 54.767 54.840 -0.122 0.000 0.813 157 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502