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 2qu1_1_A DATA FIRST_RESID -2 DATA SEQUENCE AIAXSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTLXXX VQCFSRYPDH XKQHDFFKSA XPEGYVQERT DATA SEQUENCE ISFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYITADKQ KNGIKANFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSTQSAL SKDPNEKRDH XVLLEFVTAA GITH 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 -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 -2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 -2 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 -1 I N 2.066 122.627 120.570 -0.015 0.000 2.692 -1 I HA 0.420 4.648 4.170 0.097 0.000 0.284 -1 I C 1.013 177.116 176.117 -0.024 0.000 1.159 -1 I CA 0.151 61.440 61.300 -0.019 0.000 1.423 -1 I CB 1.339 39.327 38.000 -0.021 0.000 1.380 -1 I HN 0.599 nan 8.210 nan 0.000 0.580 3 K N 1.058 121.435 120.400 -0.039 0.000 2.063 3 K HA -0.026 4.352 4.320 0.097 0.000 0.208 3 K C 2.027 178.616 176.600 -0.018 0.000 1.048 3 K CA 2.126 58.393 56.287 -0.033 0.000 0.928 3 K CB -1.161 31.317 32.500 -0.037 0.000 0.713 3 K HN 0.785 nan 8.250 nan 0.000 0.442 4 G N 0.881 109.681 108.800 0.001 0.000 2.422 4 G HA2 -0.317 3.701 3.960 0.097 0.000 0.218 4 G HA3 -0.317 3.701 3.960 0.097 0.000 0.218 4 G C 1.288 176.293 174.900 0.174 0.000 1.146 4 G CA 0.952 46.099 45.100 0.077 0.000 0.769 4 G HN 0.560 nan 8.290 nan 0.000 0.547 5 E N 0.755 121.009 120.200 0.089 0.000 2.114 5 E HA -0.236 4.172 4.350 0.097 0.000 0.199 5 E C 2.183 178.876 176.600 0.154 0.000 1.008 5 E CA 1.473 57.934 56.400 0.102 0.000 0.810 5 E CB -0.195 29.503 29.700 -0.003 0.000 0.739 5 E HN 0.650 nan 8.360 nan 0.000 0.456 6 E N 0.088 120.327 120.200 0.065 0.000 2.333 6 E HA -0.156 4.252 4.350 0.097 0.000 0.198 6 E C 2.040 178.630 176.600 -0.017 0.000 1.007 6 E CA 0.564 56.975 56.400 0.019 0.000 0.845 6 E CB -0.074 29.611 29.700 -0.023 0.000 0.766 6 E HN 0.415 nan 8.360 nan 0.000 0.507 7 L N -0.414 120.782 121.223 -0.046 0.000 2.552 7 L HA -0.005 4.393 4.340 0.097 0.000 0.227 7 L C 0.988 177.624 176.870 -0.390 0.000 1.146 7 L CA 0.493 55.141 54.840 -0.319 0.000 0.858 7 L CB 0.057 41.776 42.059 -0.567 0.000 0.969 7 L HN 0.081 nan 8.230 nan 0.000 0.451 8 F N -1.763 118.204 119.950 0.028 0.000 2.724 8 F HA 0.055 4.639 4.527 0.095 0.000 0.310 8 F C 2.154 177.995 175.800 0.069 0.000 1.107 8 F CA 0.069 58.112 58.000 0.070 0.000 1.218 8 F CB 0.011 39.011 39.000 0.001 0.000 1.042 8 F HN -0.025 nan 8.300 nan 0.000 0.540 9 T N -2.532 112.112 114.554 0.151 0.000 3.035 9 T HA 0.224 4.632 4.350 0.097 0.000 0.268 9 T C 1.185 175.945 174.700 0.099 0.000 1.109 9 T CA 0.806 62.964 62.100 0.098 0.000 1.119 9 T CB -0.177 68.721 68.868 0.050 0.000 0.900 9 T HN 0.188 nan 8.240 nan 0.000 0.503 10 G N 0.338 109.207 108.800 0.115 0.000 3.108 10 G HA2 0.568 4.586 3.960 0.097 0.000 0.268 10 G HA3 0.568 4.586 3.960 0.097 0.000 0.268 10 G C -1.099 173.903 174.900 0.170 0.000 1.361 10 G CA -0.816 44.357 45.100 0.122 0.000 1.047 10 G HN 0.192 nan 8.290 nan 0.000 0.540 11 V N 0.050 120.049 119.914 0.142 0.000 2.555 11 V HA 0.341 4.519 4.120 0.097 0.000 0.286 11 V C -0.055 176.119 176.094 0.133 0.000 1.044 11 V CA -0.139 62.242 62.300 0.135 0.000 1.026 11 V CB 1.070 32.943 31.823 0.082 0.000 0.981 11 V HN 0.377 nan 8.190 nan 0.000 0.480 12 V N 7.870 127.891 119.914 0.178 0.000 2.487 12 V HA 0.401 4.579 4.120 0.097 0.000 0.298 12 V C -2.272 173.879 176.094 0.094 0.000 1.028 12 V CA -1.886 60.539 62.300 0.209 0.000 0.860 12 V CB 2.155 34.239 31.823 0.435 0.000 0.991 12 V HN 0.734 nan 8.190 nan 0.000 0.427 13 P HA 0.385 nan 4.420 nan 0.000 0.275 13 P C -0.844 176.456 177.300 0.001 0.000 1.227 13 P CA 0.033 63.134 63.100 0.002 0.000 0.781 13 P CB 1.089 32.797 31.700 0.013 0.000 0.906 14 I N 2.742 123.275 120.570 -0.062 0.000 2.509 14 I HA 0.400 4.628 4.170 0.097 0.000 0.293 14 I C -0.015 176.073 176.117 -0.048 0.000 1.020 14 I CA -0.913 60.358 61.300 -0.049 0.000 1.088 14 I CB 1.748 39.678 38.000 -0.116 0.000 1.267 14 I HN 0.068 nan 8.210 nan 0.000 0.430 15 L N 6.099 127.313 121.223 -0.015 0.000 2.362 15 L HA 0.702 5.100 4.340 0.097 0.000 0.271 15 L C -1.001 175.896 176.870 0.044 0.000 1.002 15 L CA -0.986 53.854 54.840 -0.000 0.000 0.818 15 L CB 2.250 44.312 42.059 0.005 0.000 1.298 15 L HN 0.228 nan 8.230 nan 0.000 0.420 16 V N 1.773 121.740 119.914 0.089 0.000 2.531 16 V HA 0.496 4.674 4.120 0.097 0.000 0.301 16 V C -0.658 175.532 176.094 0.161 0.000 1.034 16 V CA -0.659 61.741 62.300 0.168 0.000 0.865 16 V CB 2.019 34.055 31.823 0.355 0.000 0.995 16 V HN 0.630 nan 8.190 nan 0.000 0.424 17 E N 4.393 124.665 120.200 0.119 0.000 2.241 17 E HA 0.551 4.959 4.350 0.097 0.000 0.263 17 E C -1.305 175.339 176.600 0.073 0.000 0.882 17 E CA -0.450 56.008 56.400 0.097 0.000 0.769 17 E CB 3.147 32.883 29.700 0.059 0.000 1.185 17 E HN 0.628 nan 8.360 nan 0.000 0.415 18 L N 2.573 123.838 121.223 0.069 0.000 2.385 18 L HA 0.488 4.886 4.340 0.097 0.000 0.273 18 L C -1.255 175.571 176.870 -0.074 0.000 0.990 18 L CA -0.612 54.233 54.840 0.007 0.000 0.821 18 L CB 1.484 43.563 42.059 0.035 0.000 1.279 18 L HN 0.216 nan 8.230 nan 0.000 0.412 19 D N 3.680 123.993 120.400 -0.145 0.000 2.308 19 D HA 0.664 5.362 4.640 0.097 0.000 0.242 19 D C -0.314 175.730 176.300 -0.427 0.000 1.059 19 D CA 0.013 53.860 54.000 -0.254 0.000 0.830 19 D CB 2.215 42.919 40.800 -0.160 0.000 1.161 19 D HN 0.721 nan 8.370 nan 0.000 0.494 20 G N 0.590 108.884 108.800 -0.843 0.000 2.533 20 G HA2 0.505 4.523 3.960 0.097 0.000 0.304 20 G HA3 0.505 4.523 3.960 0.097 0.000 0.304 20 G C -1.473 172.949 174.900 -0.798 0.000 1.263 20 G CA -0.524 43.937 45.100 -1.066 0.000 0.964 20 G HN 0.298 nan 8.290 nan 0.000 0.479 21 D N 0.489 120.675 120.400 -0.357 0.000 2.602 21 D HA 0.368 5.066 4.640 0.097 0.000 0.245 21 D C -1.239 175.088 176.300 0.045 0.000 1.325 21 D CA -0.265 53.679 54.000 -0.093 0.000 0.952 21 D CB 1.925 42.680 40.800 -0.076 0.000 1.317 21 D HN 0.173 nan 8.370 nan 0.000 0.577 22 V N 4.594 124.616 119.914 0.180 0.000 2.350 22 V HA 0.304 4.482 4.120 0.097 0.000 0.285 22 V C 0.334 176.548 176.094 0.199 0.000 1.014 22 V CA -0.781 61.621 62.300 0.170 0.000 0.831 22 V CB 0.991 32.841 31.823 0.045 0.000 1.000 22 V HN 0.684 nan 8.190 nan 0.000 0.433 23 N N 4.112 122.931 118.700 0.198 0.000 2.721 23 N HA -0.218 4.580 4.740 0.097 0.000 0.249 23 N C 1.194 176.689 175.510 -0.025 0.000 1.072 23 N CA 1.793 54.931 53.050 0.147 0.000 0.710 23 N CB -1.043 37.582 38.487 0.230 0.000 0.993 23 N HN 1.430 nan 8.380 nan 0.000 0.547 24 G N -1.907 106.875 108.800 -0.031 0.000 2.205 24 G HA2 -0.341 3.677 3.960 0.097 0.000 0.261 24 G HA3 -0.341 3.677 3.960 0.097 0.000 0.261 24 G C -0.240 174.555 174.900 -0.175 0.000 0.980 24 G CA 0.404 45.432 45.100 -0.120 0.000 0.632 24 G HN 0.668 nan 8.290 nan 0.000 0.533 25 H N 1.579 120.679 119.070 0.050 0.000 2.864 25 H HA 0.353 4.966 4.556 0.096 0.000 0.281 25 H C 0.540 175.958 175.328 0.150 0.000 1.093 25 H CA 0.298 56.389 56.048 0.072 0.000 1.453 25 H CB 0.546 30.330 29.762 0.037 0.000 1.462 25 H HN 0.350 nan 8.280 nan 0.000 0.480 26 K N 3.705 124.218 120.400 0.189 0.000 2.130 26 K HA 0.433 4.811 4.320 0.097 0.000 0.268 26 K C -0.469 176.255 176.600 0.206 0.000 0.983 26 K CA -0.527 55.817 56.287 0.096 0.000 0.893 26 K CB 1.348 33.846 32.500 -0.003 0.000 1.066 26 K HN 0.407 nan 8.250 nan 0.000 0.450 27 F N -2.425 117.501 119.950 -0.040 0.000 2.713 27 F HA 0.566 5.141 4.527 0.079 0.000 0.311 27 F C -1.156 174.618 175.800 -0.043 0.000 1.141 27 F CA -0.982 56.988 58.000 -0.050 0.000 0.939 27 F CB 1.384 40.326 39.000 -0.098 0.000 1.325 27 F HN 0.240 nan 8.300 nan 0.000 0.453 28 S N 0.833 116.610 115.700 0.127 0.000 2.541 28 S HA 0.821 5.349 4.470 0.097 0.000 0.280 28 S C -1.488 173.225 174.600 0.189 0.000 1.112 28 S CA -0.754 57.479 58.200 0.054 0.000 0.925 28 S CB 2.161 65.380 63.200 0.032 0.000 1.067 28 S HN 0.638 nan 8.310 nan 0.000 0.479 29 V N 2.219 122.247 119.914 0.190 0.000 2.588 29 V HA 0.620 4.798 4.120 0.097 0.000 0.304 29 V C -0.454 175.799 176.094 0.264 0.000 1.042 29 V CA -0.557 61.919 62.300 0.293 0.000 0.877 29 V CB 2.093 34.126 31.823 0.350 0.000 0.996 29 V HN 0.869 nan 8.190 nan 0.000 0.425 30 S N 2.346 118.217 115.700 0.285 0.000 2.482 30 S HA 0.839 5.367 4.470 0.097 0.000 0.303 30 S C 0.142 174.894 174.600 0.253 0.000 1.091 30 S CA -0.527 57.805 58.200 0.220 0.000 1.057 30 S CB 1.843 65.122 63.200 0.133 0.000 1.031 30 S HN 1.105 nan 8.310 nan 0.000 0.485 31 G N 1.572 110.487 108.800 0.191 0.000 2.542 31 G HA2 0.680 4.698 3.960 0.097 0.000 0.311 31 G HA3 0.680 4.698 3.960 0.097 0.000 0.311 31 G C -1.456 173.355 174.900 -0.149 0.000 1.298 31 G CA -0.683 44.377 45.100 -0.067 0.000 0.973 31 G HN 0.595 nan 8.290 nan 0.000 0.487 32 E N -0.009 120.031 120.200 -0.267 0.000 2.293 32 E HA 0.726 5.134 4.350 0.097 0.000 0.270 32 E C 0.051 176.496 176.600 -0.259 0.000 0.879 32 E CA -0.803 55.480 56.400 -0.195 0.000 0.756 32 E CB 2.713 32.337 29.700 -0.127 0.000 1.208 32 E HN 0.859 nan 8.360 nan 0.000 0.428 33 G N 1.484 110.161 108.800 -0.206 0.000 2.435 33 G HA2 0.298 4.316 3.960 0.097 0.000 0.228 33 G HA3 0.298 4.316 3.960 0.097 0.000 0.228 33 G C -1.441 173.347 174.900 -0.187 0.000 1.198 33 G CA -0.618 44.355 45.100 -0.210 0.000 0.948 33 G HN 0.404 nan 8.290 nan 0.000 0.487 34 E N -1.335 118.729 120.200 -0.225 0.000 2.390 34 E HA 0.553 4.961 4.350 0.097 0.000 0.277 34 E C -0.898 175.468 176.600 -0.390 0.000 0.939 34 E CA -0.817 55.440 56.400 -0.238 0.000 0.769 34 E CB 2.627 32.247 29.700 -0.134 0.000 1.251 34 E HN 0.841 nan 8.360 nan 0.000 0.450 35 G N 0.621 109.085 108.800 -0.559 0.000 2.524 35 G HA2 0.470 4.488 3.960 0.097 0.000 0.310 35 G HA3 0.470 4.488 3.960 0.097 0.000 0.310 35 G C -1.374 173.467 174.900 -0.099 0.000 1.279 35 G CA -0.279 44.357 45.100 -0.773 0.000 0.974 35 G HN 0.333 nan 8.290 nan 0.000 0.484 36 D N 1.093 121.562 120.400 0.114 0.000 2.346 36 D HA 0.452 5.150 4.640 0.097 0.000 0.255 36 D C 1.113 177.618 176.300 0.340 0.000 1.276 36 D CA -0.124 54.052 54.000 0.293 0.000 0.941 36 D CB 1.333 42.309 40.800 0.294 0.000 1.199 36 D HN 0.369 nan 8.370 nan 0.000 0.537 37 A N 2.103 125.176 122.820 0.423 0.000 2.019 37 A HA -0.116 4.262 4.320 0.097 0.000 0.219 37 A C 1.981 179.624 177.584 0.098 0.000 1.164 37 A CA 1.481 53.690 52.037 0.286 0.000 0.644 37 A CB -0.330 18.808 19.000 0.230 0.000 0.805 37 A HN 0.525 nan 8.150 nan 0.000 0.449 38 T N -1.109 113.432 114.554 -0.020 0.000 2.778 38 T HA -0.177 4.231 4.350 0.097 0.000 0.269 38 T C 0.871 175.235 174.700 -0.560 0.000 1.050 38 T CA 1.869 63.753 62.100 -0.360 0.000 1.137 38 T CB -0.406 68.104 68.868 -0.597 0.000 0.860 38 T HN 0.697 nan 8.240 nan 0.000 0.468 39 Y N -0.447 119.942 120.300 0.148 0.000 2.612 39 Y HA 0.469 5.075 4.550 0.094 0.000 0.250 39 Y C 1.630 177.663 175.900 0.220 0.000 1.175 39 Y CA -0.776 57.427 58.100 0.171 0.000 1.205 39 Y CB -0.048 38.526 38.460 0.190 0.000 1.201 39 Y HN 0.184 nan 8.280 nan 0.000 0.532 40 G N 1.521 110.462 108.800 0.235 0.000 2.283 40 G HA2 -0.363 3.655 3.960 0.097 0.000 0.280 40 G HA3 -0.363 3.655 3.960 0.097 0.000 0.280 40 G C 0.170 175.170 174.900 0.167 0.000 1.029 40 G CA 0.567 45.788 45.100 0.202 0.000 0.840 40 G HN 0.383 nan 8.290 nan 0.000 0.505 41 K N -0.197 120.280 120.400 0.127 0.000 2.235 41 K HA 0.709 5.087 4.320 0.097 0.000 0.266 41 K C -0.012 176.453 176.600 -0.225 0.000 0.980 41 K CA -0.906 55.279 56.287 -0.171 0.000 0.849 41 K CB 0.614 33.084 32.500 -0.049 0.000 1.098 41 K HN 0.159 nan 8.250 nan 0.000 0.445 42 L N 3.468 124.477 121.223 -0.356 0.000 2.341 42 L HA 0.471 4.869 4.340 0.097 0.000 0.278 42 L C -0.446 176.241 176.870 -0.305 0.000 1.005 42 L CA -0.855 53.793 54.840 -0.320 0.000 0.818 42 L CB 2.176 44.094 42.059 -0.235 0.000 1.259 42 L HN 0.768 nan 8.230 nan 0.000 0.418 43 T N 1.407 115.802 114.554 -0.264 0.000 2.840 43 T HA 0.808 5.216 4.350 0.097 0.000 0.287 43 T C -0.770 173.792 174.700 -0.229 0.000 0.991 43 T CA -0.640 61.332 62.100 -0.215 0.000 0.964 43 T CB 1.440 70.204 68.868 -0.174 0.000 0.954 43 T HN 0.335 nan 8.240 nan 0.000 0.438 44 L N 1.775 122.852 121.223 -0.243 0.000 2.466 44 L HA 0.665 5.063 4.340 0.097 0.000 0.258 44 L C -0.648 175.947 176.870 -0.458 0.000 0.973 44 L CA -0.934 53.660 54.840 -0.411 0.000 0.826 44 L CB 2.822 44.545 42.059 -0.561 0.000 1.372 44 L HN 0.681 nan 8.230 nan 0.000 0.409 45 K N 1.820 121.897 120.400 -0.538 0.000 2.376 45 K HA 0.641 5.019 4.320 0.097 0.000 0.257 45 K C -1.757 174.501 176.600 -0.571 0.000 0.939 45 K CA -0.392 55.646 56.287 -0.414 0.000 0.809 45 K CB 1.116 33.491 32.500 -0.207 0.000 1.121 45 K HN 0.332 nan 8.250 nan 0.000 0.425 46 F N 4.398 124.298 119.950 -0.083 0.000 2.450 46 F HA 0.496 5.146 4.527 0.205 0.000 0.332 46 F C 0.188 175.989 175.800 0.002 0.000 1.093 46 F CA -1.013 56.973 58.000 -0.024 0.000 1.003 46 F CB 1.320 40.305 39.000 -0.024 0.000 1.151 46 F HN 0.163 nan 8.300 nan 0.000 0.474 47 I N 2.310 123.097 120.570 0.360 0.000 2.465 47 I HA 0.156 4.384 4.170 0.097 0.000 0.291 47 I C -0.694 175.713 176.117 0.484 0.000 1.014 47 I CA -0.675 60.837 61.300 0.353 0.000 1.093 47 I CB 1.704 39.815 38.000 0.185 0.000 1.267 47 I HN 0.599 nan 8.210 nan 0.000 0.431 48 C N 6.199 125.818 119.300 0.532 0.000 2.349 48 C HA 0.248 4.766 4.460 0.097 0.000 0.348 48 C C 1.821 176.947 174.990 0.226 0.000 1.223 48 C CA -0.140 59.088 59.018 0.351 0.000 1.746 48 C CB -0.844 27.035 27.740 0.231 0.000 2.360 48 C HN 0.964 nan 8.230 nan 0.000 0.533 49 T N 0.776 115.442 114.554 0.187 0.000 3.148 49 T HA -0.047 4.361 4.350 0.097 0.000 0.253 49 T C 1.133 175.893 174.700 0.100 0.000 1.134 49 T CA 1.207 63.384 62.100 0.128 0.000 1.051 49 T CB -0.358 68.575 68.868 0.108 0.000 0.959 49 T HN 0.836 nan 8.240 nan 0.000 0.525 50 T N -2.575 112.045 114.554 0.110 0.000 3.054 50 T HA 0.637 5.045 4.350 0.097 0.000 0.255 50 T C 1.259 176.003 174.700 0.075 0.000 1.035 50 T CA 0.120 62.273 62.100 0.088 0.000 0.941 50 T CB 0.340 69.270 68.868 0.104 0.000 1.026 50 T HN 0.821 nan 8.240 nan 0.000 0.533 51 G N 1.728 110.573 108.800 0.076 0.000 2.390 51 G HA2 -0.063 3.955 3.960 0.097 0.000 0.202 51 G HA3 -0.063 3.955 3.960 0.097 0.000 0.202 51 G C -1.090 173.835 174.900 0.042 0.000 1.210 51 G CA -0.547 44.585 45.100 0.054 0.000 1.271 51 G HN 0.533 nan 8.290 nan 0.000 0.543 52 K N 0.533 120.934 120.400 0.001 0.000 2.298 52 K HA 0.530 4.908 4.320 0.097 0.000 0.280 52 K C -0.152 176.374 176.600 -0.124 0.000 1.032 52 K CA -0.631 55.626 56.287 -0.050 0.000 0.958 52 K CB 0.885 33.340 32.500 -0.076 0.000 0.978 52 K HN 0.496 nan 8.250 nan 0.000 0.472 53 L N 7.741 128.827 121.223 -0.229 0.000 2.410 53 L HA 0.167 4.565 4.340 0.097 0.000 0.273 53 L C -1.763 174.861 176.870 -0.412 0.000 1.144 53 L CA -1.184 53.360 54.840 -0.493 0.000 0.863 53 L CB 0.996 42.540 42.059 -0.857 0.000 1.140 53 L HN 0.634 nan 8.230 nan 0.000 0.463 54 P HA 0.022 nan 4.420 nan 0.000 0.249 54 P C -0.438 176.546 177.300 -0.527 0.000 1.229 54 P CA 0.408 63.272 63.100 -0.393 0.000 0.788 54 P CB 0.113 31.578 31.700 -0.392 0.000 1.072 55 V N -5.099 114.423 119.914 -0.654 0.000 3.102 55 V HA 0.721 4.899 4.120 0.097 0.000 0.312 55 V C -3.215 172.567 176.094 -0.521 0.000 1.135 55 V CA -3.377 58.507 62.300 -0.693 0.000 1.022 55 V CB 1.485 32.947 31.823 -0.601 0.000 1.056 55 V HN -0.353 nan 8.190 nan 0.000 0.436 56 P HA 0.210 nan 4.420 nan 0.000 0.271 56 P C -0.086 177.165 177.300 -0.081 0.000 1.216 56 P CA 0.218 63.241 63.100 -0.129 0.000 0.771 56 P CB 0.418 32.062 31.700 -0.095 0.000 0.864 57 W N 4.377 125.713 121.300 0.061 0.000 2.304 57 W HA -0.182 4.498 4.660 0.034 0.000 0.315 57 W C -0.597 175.980 176.519 0.098 0.000 1.233 57 W CA 1.576 58.975 57.345 0.090 0.000 1.261 57 W CB -2.493 27.108 29.460 0.234 0.000 1.150 57 W HN 0.552 nan 8.180 nan 0.000 0.494 58 P HA -0.243 nan 4.420 nan 0.000 0.217 58 P C 1.596 179.115 177.300 0.365 0.000 1.151 58 P CA 3.070 66.400 63.100 0.383 0.000 0.849 58 P CB -0.639 31.259 31.700 0.331 0.000 0.787 59 T N -3.681 110.933 114.554 0.101 0.000 3.051 59 T HA -0.054 4.354 4.350 0.097 0.000 0.269 59 T C 1.419 176.399 174.700 0.466 0.000 1.127 59 T CA 0.881 63.113 62.100 0.220 0.000 1.107 59 T CB -0.996 67.927 68.868 0.091 0.000 0.898 59 T HN 0.091 nan 8.240 nan 0.000 0.517 60 L N 0.184 121.591 121.223 0.306 0.000 2.640 60 L HA 0.275 4.673 4.340 0.097 0.000 0.230 60 L C 2.402 179.373 176.870 0.169 0.000 1.123 60 L CA -0.189 54.792 54.840 0.234 0.000 0.900 60 L CB -0.057 42.056 42.059 0.090 0.000 1.146 60 L HN 0.103 nan 8.230 nan 0.000 0.484 61 V N 0.602 120.628 119.914 0.186 0.000 2.255 61 V HA -0.311 3.867 4.120 0.097 0.000 0.247 61 V C 2.806 178.941 176.094 0.069 0.000 1.051 61 V CA 2.761 65.061 62.300 -0.001 0.000 1.018 61 V CB -0.880 30.776 31.823 -0.278 0.000 0.641 61 V HN 0.678 nan 8.190 nan 0.000 0.445 62 T N -3.041 111.659 114.554 0.244 0.000 2.833 62 T HA -0.217 4.191 4.350 0.097 0.000 0.269 62 T C 1.738 176.592 174.700 0.256 0.000 1.054 62 T CA 2.059 64.331 62.100 0.286 0.000 1.135 62 T CB -0.670 68.487 68.868 0.482 0.000 0.869 62 T HN 0.463 nan 8.240 nan 0.000 0.466 63 T N 1.818 116.516 114.554 0.240 0.000 2.812 63 T HA 0.271 4.679 4.350 0.097 0.000 0.264 63 T C 0.994 175.765 174.700 0.118 0.000 1.042 63 T CA 0.409 62.621 62.100 0.185 0.000 1.140 63 T CB -0.356 68.617 68.868 0.174 0.000 0.870 63 T HN 0.304 nan 8.240 nan 0.000 0.445 69 Q N 0.375 120.120 119.800 -0.092 0.000 2.515 69 Q HA -0.043 4.355 4.340 0.097 0.000 0.212 69 Q C 2.042 177.682 176.000 -0.601 0.000 0.970 69 Q CA 1.596 57.088 55.803 -0.518 0.000 0.941 69 Q CB 0.047 28.124 28.738 -1.103 0.000 0.998 69 Q HN 1.123 nan 8.270 nan 0.000 0.518 70 C N -1.508 117.611 119.300 -0.300 0.000 2.449 70 C HA 0.019 4.537 4.460 0.097 0.000 0.283 70 C C 1.532 176.063 174.990 -0.764 0.000 1.453 70 C CA -0.315 58.418 59.018 -0.475 0.000 1.779 70 C CB -1.359 26.069 27.740 -0.519 0.000 1.779 70 C HN 0.251 nan 8.230 nan 0.000 0.546 71 F N 1.868 121.716 119.950 -0.170 0.000 2.732 71 F HA 0.231 4.811 4.527 0.089 0.000 0.303 71 F C 1.540 177.313 175.800 -0.045 0.000 1.110 71 F CA -0.060 57.902 58.000 -0.063 0.000 1.355 71 F CB -0.449 38.563 39.000 0.022 0.000 1.081 71 F HN 0.020 nan 8.300 nan 0.000 0.565 72 S N 0.925 116.648 115.700 0.037 0.000 2.568 72 S HA 0.087 4.615 4.470 0.097 0.000 0.282 72 S C 0.539 175.200 174.600 0.102 0.000 1.338 72 S CA -0.541 57.688 58.200 0.049 0.000 1.045 72 S CB 0.511 63.728 63.200 0.028 0.000 0.873 72 S HN 0.265 nan 8.310 nan 0.000 0.516 73 R N 2.224 122.752 120.500 0.047 0.000 2.210 73 R HA 0.160 4.558 4.340 0.097 0.000 0.338 73 R C -1.511 174.759 176.300 -0.050 0.000 1.062 73 R CA -0.186 55.936 56.100 0.037 0.000 0.902 73 R CB 0.063 30.379 30.300 0.028 0.000 1.050 73 R HN 0.551 nan 8.270 nan 0.000 0.461 74 Y N 6.410 126.665 120.300 -0.075 0.000 2.350 74 Y HA 0.270 4.876 4.550 0.093 0.000 0.340 74 Y C -1.745 174.073 175.900 -0.137 0.000 1.006 74 Y CA -2.286 55.745 58.100 -0.115 0.000 1.166 74 Y CB 1.163 39.555 38.460 -0.113 0.000 1.168 74 Y HN 0.588 nan 8.280 nan 0.000 0.502 75 P HA -0.077 nan 4.420 nan 0.000 0.266 75 P C 0.512 177.743 177.300 -0.115 0.000 1.193 75 P CA 0.304 63.329 63.100 -0.125 0.000 0.770 75 P CB 0.834 32.402 31.700 -0.221 0.000 0.836 76 D N 1.493 121.870 120.400 -0.038 0.000 2.149 76 D HA -0.219 4.479 4.640 0.097 0.000 0.194 76 D C 0.972 177.260 176.300 -0.020 0.000 1.001 76 D CA 1.356 55.348 54.000 -0.014 0.000 0.849 76 D CB -0.260 40.551 40.800 0.018 0.000 0.939 76 D HN 0.559 nan 8.370 nan 0.000 0.449 80 Q N 1.163 120.789 119.800 -0.290 0.000 2.482 80 Q HA -0.052 4.345 4.340 0.097 0.000 0.209 80 Q C 0.325 175.989 176.000 -0.560 0.000 0.961 80 Q CA 1.228 56.784 55.803 -0.412 0.000 0.945 80 Q CB -0.017 28.469 28.738 -0.420 0.000 1.012 80 Q HN 0.433 nan 8.270 nan 0.000 0.515 81 H N 0.222 119.192 119.070 -0.166 0.000 2.542 81 H HA 0.205 4.818 4.556 0.096 0.000 0.283 81 H C -0.516 174.625 175.328 -0.311 0.000 1.059 81 H CA -0.223 55.722 56.048 -0.172 0.000 1.162 81 H CB 0.602 30.239 29.762 -0.209 0.000 1.539 81 H HN 0.221 nan 8.280 nan 0.000 0.543 82 D N 0.929 121.028 120.400 -0.502 0.000 2.494 82 D HA -0.042 4.656 4.640 0.097 0.000 0.217 82 D C 1.006 177.077 176.300 -0.382 0.000 1.153 82 D CA -0.548 52.946 54.000 -0.844 0.000 0.954 82 D CB -0.302 39.836 40.800 -1.104 0.000 1.034 82 D HN 0.061 nan 8.370 nan 0.000 0.518 83 F N 3.439 123.124 119.950 -0.441 0.000 2.134 83 F HA -0.162 4.420 4.527 0.092 0.000 0.299 83 F C 1.193 176.753 175.800 -0.398 0.000 1.097 83 F CA 1.450 59.179 58.000 -0.452 0.000 1.264 83 F CB -0.202 38.420 39.000 -0.629 0.000 1.001 83 F HN 0.229 nan 8.300 nan 0.000 0.479 84 F N 1.136 120.965 119.950 -0.201 0.000 2.069 84 F HA -0.172 4.421 4.527 0.110 0.000 0.298 84 F C 2.410 178.080 175.800 -0.215 0.000 1.113 84 F CA 1.906 59.770 58.000 -0.227 0.000 1.214 84 F CB -1.095 37.860 39.000 -0.076 0.000 0.978 84 F HN -0.149 nan 8.300 nan 0.000 0.474 85 K N 0.208 120.528 120.400 -0.134 0.000 2.148 85 K HA -0.130 4.248 4.320 0.097 0.000 0.204 85 K C 2.258 178.812 176.600 -0.077 0.000 1.050 85 K CA 1.526 57.704 56.287 -0.182 0.000 0.942 85 K CB -0.475 31.835 32.500 -0.316 0.000 0.724 85 K HN 0.332 nan 8.250 nan 0.000 0.446 86 S N 0.798 116.367 115.700 -0.219 0.000 2.442 86 S HA -0.021 4.507 4.470 0.097 0.000 0.236 86 S C 1.076 175.552 174.600 -0.206 0.000 1.007 86 S CA 0.375 58.451 58.200 -0.208 0.000 0.965 86 S CB -0.171 62.879 63.200 -0.251 0.000 0.773 86 S HN 0.250 nan 8.310 nan 0.000 0.504 90 E N 1.732 121.981 120.200 0.080 0.000 2.118 90 E HA 0.320 4.728 4.350 0.097 0.000 0.195 90 E C 1.291 177.920 176.600 0.048 0.000 0.992 90 E CA 1.885 58.319 56.400 0.057 0.000 0.804 90 E CB -0.515 29.207 29.700 0.038 0.000 0.741 90 E HN 0.695 nan 8.360 nan 0.000 0.458 91 G N -0.680 108.149 108.800 0.049 0.000 2.631 91 G HA2 -0.056 3.962 3.960 0.097 0.000 0.504 91 G HA3 -0.056 3.962 3.960 0.097 0.000 0.504 91 G C -1.107 173.827 174.900 0.056 0.000 1.306 91 G CA -0.561 44.523 45.100 -0.028 0.000 0.897 91 G HN 0.275 nan 8.290 nan 0.000 0.520 92 Y N -2.956 117.401 120.300 0.094 0.000 2.609 92 Y HA 0.784 5.386 4.550 0.086 0.000 0.342 92 Y C -0.063 175.923 175.900 0.143 0.000 1.058 92 Y CA -1.661 56.527 58.100 0.146 0.000 1.055 92 Y CB 1.151 39.766 38.460 0.258 0.000 1.292 92 Y HN 0.700 nan 8.280 nan 0.000 0.476 93 V N 2.634 122.772 119.914 0.374 0.000 2.465 93 V HA 0.328 4.506 4.120 0.097 0.000 0.279 93 V C -0.442 175.867 176.094 0.358 0.000 1.045 93 V CA -0.418 62.044 62.300 0.270 0.000 0.938 93 V CB 1.117 33.041 31.823 0.167 0.000 0.986 93 V HN 0.840 nan 8.190 nan 0.000 0.467 94 Q N 3.954 123.947 119.800 0.322 0.000 2.325 94 Q HA 0.522 4.920 4.340 0.097 0.000 0.270 94 Q C -0.976 175.125 176.000 0.167 0.000 1.020 94 Q CA -0.501 55.474 55.803 0.286 0.000 0.785 94 Q CB 1.735 30.716 28.738 0.405 0.000 1.259 94 Q HN 0.810 nan 8.270 nan 0.000 0.452 95 E N 3.064 123.324 120.200 0.100 0.000 2.238 95 E HA 0.584 4.992 4.350 0.097 0.000 0.267 95 E C -1.086 175.528 176.600 0.024 0.000 0.887 95 E CA -0.854 55.582 56.400 0.060 0.000 0.769 95 E CB 2.165 31.885 29.700 0.033 0.000 1.187 95 E HN 0.450 nan 8.360 nan 0.000 0.416 96 R N 0.756 121.278 120.500 0.037 0.000 2.740 96 R HA 0.488 4.886 4.340 0.097 0.000 0.273 96 R C -1.175 175.139 176.300 0.024 0.000 0.998 96 R CA -0.830 55.274 56.100 0.008 0.000 0.900 96 R CB 2.444 32.764 30.300 0.033 0.000 1.223 96 R HN 0.393 nan 8.270 nan 0.000 0.466 97 T N 2.524 117.085 114.554 0.012 0.000 2.792 97 T HA 0.505 4.913 4.350 0.097 0.000 0.280 97 T C -0.038 174.578 174.700 -0.139 0.000 0.990 97 T CA -0.467 61.637 62.100 0.006 0.000 0.960 97 T CB 0.815 69.717 68.868 0.058 0.000 0.939 97 T HN 0.297 nan 8.240 nan 0.000 0.439 98 I N 2.709 123.157 120.570 -0.203 0.000 2.355 98 I HA 0.311 4.539 4.170 0.097 0.000 0.288 98 I C 0.088 175.939 176.117 -0.444 0.000 0.999 98 I CA -0.543 60.437 61.300 -0.533 0.000 1.163 98 I CB 1.503 39.098 38.000 -0.676 0.000 1.316 98 I HN 0.492 nan 8.210 nan 0.000 0.454 99 S N 6.417 121.853 115.700 -0.441 0.000 2.448 99 S HA 0.488 5.016 4.470 0.097 0.000 0.320 99 S C -0.429 173.957 174.600 -0.358 0.000 1.071 99 S CA -0.480 57.552 58.200 -0.280 0.000 1.113 99 S CB 0.216 63.308 63.200 -0.179 0.000 0.972 99 S HN 0.243 nan 8.310 nan 0.000 0.465 100 F N 2.977 122.828 119.950 -0.166 0.000 2.445 100 F HA 0.279 4.846 4.527 0.067 0.000 0.359 100 F C 0.926 176.668 175.800 -0.096 0.000 1.101 100 F CA -0.673 57.269 58.000 -0.097 0.000 1.177 100 F CB 0.581 39.547 39.000 -0.057 0.000 1.110 100 F HN 0.382 nan 8.300 nan 0.000 0.522 101 K N 3.016 123.456 120.400 0.066 0.000 2.484 101 K HA -0.089 4.289 4.320 0.097 0.000 0.280 101 K C 0.417 177.040 176.600 0.037 0.000 1.013 101 K CA 0.420 56.721 56.287 0.024 0.000 1.029 101 K CB 0.154 32.663 32.500 0.016 0.000 0.902 101 K HN 0.771 nan 8.250 nan 0.000 0.481 102 D N 1.521 121.921 120.400 -0.000 0.000 3.012 102 D HA -0.194 4.504 4.640 0.097 0.000 0.222 102 D C -0.866 175.424 176.300 -0.018 0.000 1.167 102 D CA 1.679 55.675 54.000 -0.007 0.000 0.854 102 D CB -0.596 40.209 40.800 0.007 0.000 1.107 102 D HN 0.781 nan 8.370 nan 0.000 0.421 103 D N -2.705 117.668 120.400 -0.045 0.000 3.236 103 D HA 0.601 5.299 4.640 0.097 0.000 0.325 103 D C 0.744 176.848 176.300 -0.326 0.000 1.352 103 D CA 0.268 54.194 54.000 -0.123 0.000 0.979 103 D CB 0.332 41.117 40.800 -0.024 0.000 1.410 103 D HN 0.070 nan 8.370 nan 0.000 0.588 104 G N -0.801 107.481 108.800 -0.864 0.000 2.508 104 G HA2 0.499 4.517 3.960 0.097 0.000 0.278 104 G HA3 0.499 4.517 3.960 0.097 0.000 0.278 104 G C -0.532 173.857 174.900 -0.852 0.000 1.389 104 G CA -0.276 44.040 45.100 -1.307 0.000 1.050 104 G HN 0.657 nan 8.290 nan 0.000 0.522 105 N N -2.816 115.571 118.700 -0.522 0.000 2.242 105 N HA 0.462 5.260 4.740 0.097 0.000 0.292 105 N C -1.823 173.955 175.510 0.446 0.000 1.125 105 N CA -0.834 52.240 53.050 0.041 0.000 0.783 105 N CB 1.638 40.120 38.487 -0.009 0.000 1.558 105 N HN 0.316 nan 8.380 nan 0.000 0.472 106 Y N 0.279 120.826 120.300 0.411 0.000 2.323 106 Y HA 0.474 5.060 4.550 0.059 0.000 0.331 106 Y C 0.139 176.121 175.900 0.137 0.000 1.092 106 Y CA -0.995 57.288 58.100 0.305 0.000 1.150 106 Y CB 1.373 40.027 38.460 0.324 0.000 1.200 106 Y HN 0.402 nan 8.280 nan 0.000 0.472 107 K N 1.794 122.355 120.400 0.269 0.000 2.292 107 K HA 0.599 4.977 4.320 0.097 0.000 0.257 107 K C -0.569 176.099 176.600 0.113 0.000 0.940 107 K CA -0.754 55.624 56.287 0.151 0.000 0.811 107 K CB 1.763 34.328 32.500 0.108 0.000 1.120 107 K HN 0.741 nan 8.250 nan 0.000 0.428 108 T N -0.209 114.402 114.554 0.094 0.000 2.876 108 T HA 0.503 4.911 4.350 0.097 0.000 0.289 108 T C -0.658 174.082 174.700 0.067 0.000 1.014 108 T CA -1.029 61.115 62.100 0.074 0.000 0.986 108 T CB 1.881 70.807 68.868 0.097 0.000 1.021 108 T HN 0.558 nan 8.240 nan 0.000 0.458 109 R N 1.247 121.780 120.500 0.055 0.000 2.532 109 R HA 0.736 5.134 4.340 0.097 0.000 0.297 109 R C -1.498 174.841 176.300 0.064 0.000 0.984 109 R CA -0.642 55.495 56.100 0.062 0.000 0.884 109 R CB 1.644 31.972 30.300 0.047 0.000 1.182 109 R HN 1.013 nan 8.270 nan 0.000 0.442 110 A N 3.481 126.354 122.820 0.089 0.000 2.454 110 A HA 0.526 4.904 4.320 0.097 0.000 0.302 110 A C -1.328 176.305 177.584 0.082 0.000 1.079 110 A CA -0.750 51.337 52.037 0.083 0.000 0.731 110 A CB 1.831 20.895 19.000 0.107 0.000 1.299 110 A HN 0.768 nan 8.150 nan 0.000 0.413 111 E N 0.609 120.832 120.200 0.039 0.000 2.176 111 E HA 0.512 4.920 4.350 0.097 0.000 0.267 111 E C -1.405 175.152 176.600 -0.071 0.000 0.893 111 E CA -0.655 55.745 56.400 0.000 0.000 0.761 111 E CB 2.237 31.941 29.700 0.006 0.000 1.133 111 E HN 0.355 nan 8.360 nan 0.000 0.409 112 V N 4.396 124.178 119.914 -0.219 0.000 2.357 112 V HA 0.450 4.628 4.120 0.097 0.000 0.284 112 V C -0.186 175.691 176.094 -0.361 0.000 1.018 112 V CA -0.521 61.573 62.300 -0.343 0.000 0.841 112 V CB 0.821 32.266 31.823 -0.631 0.000 0.991 112 V HN 0.690 nan 8.190 nan 0.000 0.437 113 K N 3.299 123.563 120.400 -0.226 0.000 2.615 113 K HA 0.594 4.972 4.320 0.097 0.000 0.291 113 K C -1.558 174.949 176.600 -0.155 0.000 1.017 113 K CA -0.942 55.260 56.287 -0.141 0.000 0.882 113 K CB 1.334 33.805 32.500 -0.048 0.000 1.522 113 K HN 0.184 nan 8.250 nan 0.000 0.412 114 F N 1.565 121.494 119.950 -0.036 0.000 2.443 114 F HA 0.225 4.815 4.527 0.105 0.000 0.353 114 F C 0.324 176.109 175.800 -0.025 0.000 1.101 114 F CA 0.199 58.178 58.000 -0.035 0.000 1.226 114 F CB 1.044 40.006 39.000 -0.063 0.000 1.140 114 F HN 0.321 nan 8.300 nan 0.000 0.557 115 E N 3.009 123.304 120.200 0.158 0.000 2.183 115 E HA 0.385 4.793 4.350 0.097 0.000 0.250 115 E C 0.685 177.356 176.600 0.119 0.000 0.901 115 E CA 0.010 56.472 56.400 0.104 0.000 0.741 115 E CB 1.102 30.833 29.700 0.050 0.000 1.182 115 E HN 0.819 nan 8.360 nan 0.000 0.425 116 G N 4.469 113.328 108.800 0.098 0.000 2.556 116 G HA2 -0.314 3.704 3.960 0.097 0.000 0.283 116 G HA3 -0.314 3.704 3.960 0.097 0.000 0.283 116 G C 0.230 175.195 174.900 0.109 0.000 1.177 116 G CA 0.222 45.361 45.100 0.065 0.000 0.978 116 G HN 0.524 nan 8.290 nan 0.000 0.554 117 D N 1.433 121.894 120.400 0.103 0.000 2.388 117 D HA 0.289 4.987 4.640 0.097 0.000 0.221 117 D C 0.564 177.047 176.300 0.304 0.000 1.133 117 D CA 0.765 54.845 54.000 0.133 0.000 0.831 117 D CB 0.308 41.124 40.800 0.026 0.000 0.962 117 D HN 0.311 nan 8.370 nan 0.000 0.502 118 T N 1.511 116.229 114.554 0.274 0.000 2.794 118 T HA 0.233 4.640 4.350 0.097 0.000 0.280 118 T C -0.041 174.645 174.700 -0.024 0.000 0.987 118 T CA -0.595 61.586 62.100 0.135 0.000 0.993 118 T CB 2.087 70.993 68.868 0.064 0.000 0.939 118 T HN -0.055 nan 8.240 nan 0.000 0.449 119 L N 5.351 126.450 121.223 -0.207 0.000 2.281 119 L HA 0.516 4.914 4.340 0.097 0.000 0.285 119 L C -0.908 175.866 176.870 -0.160 0.000 1.074 119 L CA -0.192 54.367 54.840 -0.468 0.000 0.817 119 L CB 0.571 42.442 42.059 -0.313 0.000 1.168 119 L HN 0.398 nan 8.230 nan 0.000 0.434 120 V N 5.394 125.211 119.914 -0.162 0.000 2.495 120 V HA 0.367 4.545 4.120 0.097 0.000 0.298 120 V C -0.093 175.972 176.094 -0.048 0.000 1.031 120 V CA -0.861 61.403 62.300 -0.060 0.000 0.871 120 V CB 1.921 33.721 31.823 -0.037 0.000 0.988 120 V HN 0.768 nan 8.190 nan 0.000 0.432 121 N N 4.460 123.166 118.700 0.010 0.000 2.511 121 N HA 0.379 5.177 4.740 0.097 0.000 0.249 121 N C -0.581 174.956 175.510 0.046 0.000 0.971 121 N CA -0.458 52.611 53.050 0.031 0.000 0.938 121 N CB 0.863 39.401 38.487 0.086 0.000 1.131 121 N HN 0.582 nan 8.380 nan 0.000 0.505 122 R N 3.328 123.844 120.500 0.026 0.000 2.338 122 R HA 0.542 4.940 4.340 0.097 0.000 0.317 122 R C -0.601 175.718 176.300 0.033 0.000 0.968 122 R CA -0.668 55.450 56.100 0.030 0.000 0.849 122 R CB 1.054 31.364 30.300 0.016 0.000 1.128 122 R HN 0.490 nan 8.270 nan 0.000 0.448 123 I N 1.309 121.897 120.570 0.030 0.000 2.545 123 I HA 0.274 4.502 4.170 0.097 0.000 0.292 123 I C -0.356 175.753 176.117 -0.014 0.000 1.040 123 I CA -0.633 60.681 61.300 0.023 0.000 1.068 123 I CB 2.356 40.378 38.000 0.037 0.000 1.251 123 I HN 0.394 nan 8.210 nan 0.000 0.424 124 E N 5.550 125.739 120.200 -0.018 0.000 2.171 124 E HA 0.656 5.064 4.350 0.097 0.000 0.271 124 E C -1.262 175.304 176.600 -0.057 0.000 0.916 124 E CA -0.779 55.588 56.400 -0.055 0.000 0.774 124 E CB 2.822 32.500 29.700 -0.038 0.000 1.128 124 E HN 0.419 nan 8.360 nan 0.000 0.403 125 L N 2.916 124.065 121.223 -0.123 0.000 2.362 125 L HA 0.544 4.942 4.340 0.097 0.000 0.275 125 L C -1.300 175.497 176.870 -0.122 0.000 0.998 125 L CA -0.811 53.955 54.840 -0.123 0.000 0.820 125 L CB 1.146 43.081 42.059 -0.207 0.000 1.270 125 L HN 0.269 nan 8.230 nan 0.000 0.415 126 K N 3.203 123.588 120.400 -0.024 0.000 2.463 126 K HA 0.703 5.081 4.320 0.097 0.000 0.255 126 K C -0.741 175.958 176.600 0.165 0.000 0.942 126 K CA -0.342 55.965 56.287 0.033 0.000 0.814 126 K CB 1.955 34.482 32.500 0.045 0.000 1.122 126 K HN 0.637 nan 8.250 nan 0.000 0.425 127 G N 4.845 113.780 108.800 0.226 0.000 2.416 127 G HA2 0.665 4.683 3.960 0.097 0.000 0.324 127 G HA3 0.665 4.683 3.960 0.097 0.000 0.324 127 G C -0.707 174.474 174.900 0.468 0.000 1.194 127 G CA -0.740 44.689 45.100 0.549 0.000 0.922 127 G HN 0.709 nan 8.290 nan 0.000 0.467 128 I N -1.119 119.717 120.570 0.444 0.000 2.969 128 I HA 0.683 4.911 4.170 0.097 0.000 0.307 128 I C -0.562 175.601 176.117 0.077 0.000 1.149 128 I CA -1.016 60.433 61.300 0.248 0.000 1.008 128 I CB 2.673 40.746 38.000 0.123 0.000 1.232 128 I HN 0.424 nan 8.210 nan 0.000 0.435 129 D N 1.406 121.839 120.400 0.056 0.000 2.981 129 D HA -0.192 4.506 4.640 0.097 0.000 0.223 129 D C -0.657 175.541 176.300 -0.171 0.000 1.151 129 D CA 1.119 55.081 54.000 -0.063 0.000 0.827 129 D CB -1.309 39.421 40.800 -0.118 0.000 1.101 129 D HN 0.453 nan 8.370 nan 0.000 0.426 130 F N 0.895 120.858 119.950 0.021 0.000 2.429 130 F HA 0.215 4.798 4.527 0.093 0.000 0.348 130 F C 1.664 177.456 175.800 -0.013 0.000 1.109 130 F CA -0.063 57.928 58.000 -0.016 0.000 1.232 130 F CB 0.659 39.634 39.000 -0.042 0.000 1.157 130 F HN -0.396 nan 8.300 nan 0.000 0.564 131 K N 2.809 123.292 120.400 0.138 0.000 2.322 131 K HA 0.040 4.418 4.320 0.097 0.000 0.283 131 K C 0.928 177.576 176.600 0.080 0.000 1.042 131 K CA -0.431 55.902 56.287 0.078 0.000 0.958 131 K CB 0.831 33.354 32.500 0.038 0.000 0.984 131 K HN 0.575 nan 8.250 nan 0.000 0.473 132 E N 1.539 121.777 120.200 0.063 0.000 2.147 132 E HA -0.234 4.174 4.350 0.097 0.000 0.199 132 E C 0.366 176.978 176.600 0.019 0.000 1.005 132 E CA 1.666 58.094 56.400 0.048 0.000 0.810 132 E CB 0.085 29.814 29.700 0.048 0.000 0.736 132 E HN 0.580 nan 8.360 nan 0.000 0.460 133 D N -0.440 119.971 120.400 0.018 0.000 2.696 133 D HA 0.187 4.885 4.640 0.097 0.000 0.269 133 D C 0.245 176.548 176.300 0.005 0.000 1.319 133 D CA -0.036 53.968 54.000 0.007 0.000 0.826 133 D CB 0.155 40.961 40.800 0.010 0.000 1.086 133 D HN 0.062 nan 8.370 nan 0.000 0.481 134 G N -0.383 108.422 108.800 0.008 0.000 2.553 134 G HA2 -0.028 3.990 3.960 0.097 0.000 0.278 134 G HA3 -0.028 3.990 3.960 0.097 0.000 0.278 134 G C 1.051 175.937 174.900 -0.023 0.000 1.349 134 G CA -0.439 44.666 45.100 0.008 0.000 1.037 134 G HN 0.161 nan 8.290 nan 0.000 0.508 135 N N -0.907 117.780 118.700 -0.022 0.000 2.396 135 N HA -0.068 4.730 4.740 0.097 0.000 0.180 135 N C 1.961 177.383 175.510 -0.147 0.000 1.028 135 N CA 0.596 53.618 53.050 -0.047 0.000 0.893 135 N CB 0.021 38.507 38.487 -0.002 0.000 0.967 135 N HN 0.329 nan 8.380 nan 0.000 0.440 136 I N 0.821 121.263 120.570 -0.213 0.000 2.315 136 I HA -0.070 4.158 4.170 0.097 0.000 0.233 136 I C 2.218 178.024 176.117 -0.519 0.000 1.067 136 I CA 0.580 61.624 61.300 -0.426 0.000 1.376 136 I CB -0.619 37.021 38.000 -0.600 0.000 1.143 136 I HN -0.065 nan 8.210 nan 0.000 0.421 137 L N 0.406 121.396 121.223 -0.388 0.000 2.191 137 L HA -0.104 4.294 4.340 0.097 0.000 0.212 137 L C 2.220 178.931 176.870 -0.265 0.000 1.103 137 L CA 1.290 55.908 54.840 -0.371 0.000 0.769 137 L CB -1.027 40.921 42.059 -0.185 0.000 0.908 137 L HN 0.449 nan 8.230 nan 0.000 0.438 138 G N -2.740 105.960 108.800 -0.166 0.000 2.920 138 G HA2 -0.097 3.921 3.960 0.097 0.000 0.208 138 G HA3 -0.097 3.921 3.960 0.097 0.000 0.208 138 G C 0.347 175.264 174.900 0.030 0.000 1.159 138 G CA -0.253 44.820 45.100 -0.044 0.000 0.784 138 G HN 0.554 nan 8.290 nan 0.000 0.535 139 H N -0.288 118.715 119.070 -0.112 0.000 2.680 139 H HA -0.112 4.501 4.556 0.095 0.000 0.328 139 H C 0.603 175.901 175.328 -0.050 0.000 1.139 139 H CA 1.241 57.230 56.048 -0.097 0.000 1.124 139 H CB -1.045 28.656 29.762 -0.101 0.000 1.584 139 H HN 0.482 nan 8.280 nan 0.000 0.410 140 K N 0.784 121.197 120.400 0.022 0.000 2.399 140 K HA 0.272 4.650 4.320 0.097 0.000 0.204 140 K C 0.655 177.282 176.600 0.045 0.000 1.023 140 K CA 0.014 56.322 56.287 0.035 0.000 1.127 140 K CB 1.025 33.536 32.500 0.019 0.000 0.856 140 K HN 0.173 nan 8.250 nan 0.000 0.514 141 L N 1.857 123.107 121.223 0.046 0.000 2.295 141 L HA 0.261 4.658 4.340 0.097 0.000 0.285 141 L C 0.298 177.240 176.870 0.120 0.000 1.035 141 L CA -0.722 54.160 54.840 0.069 0.000 0.806 141 L CB 1.210 43.283 42.059 0.023 0.000 1.214 141 L HN 0.063 nan 8.230 nan 0.000 0.426 142 E N 1.086 121.363 120.200 0.129 0.000 2.415 142 E HA -0.078 4.330 4.350 0.097 0.000 0.262 142 E C -0.957 175.778 176.600 0.225 0.000 1.038 142 E CA -0.025 56.470 56.400 0.157 0.000 0.921 142 E CB 0.665 30.438 29.700 0.122 0.000 0.950 142 E HN 0.346 nan 8.360 nan 0.000 0.438 143 Y N 4.597 124.960 120.300 0.104 0.000 2.667 143 Y HA 0.077 4.690 4.550 0.105 0.000 0.340 143 Y C -0.729 175.249 175.900 0.130 0.000 1.303 143 Y CA -0.279 57.894 58.100 0.123 0.000 1.769 143 Y CB -0.882 37.630 38.460 0.087 0.000 1.804 143 Y HN 0.478 nan 8.280 nan 0.000 0.451 144 N N 0.793 119.505 118.700 0.020 0.000 3.243 144 N HA 0.418 5.216 4.740 0.097 0.000 0.280 144 N C -2.304 173.301 175.510 0.157 0.000 1.545 144 N CA -1.049 52.015 53.050 0.024 0.000 0.854 144 N CB 1.387 39.910 38.487 0.061 0.000 1.612 144 N HN 0.117 nan 8.380 nan 0.000 0.577 145 Y N -0.775 119.532 120.300 0.012 0.000 2.436 145 Y HA 0.430 5.081 4.550 0.167 0.000 0.327 145 Y C -1.332 174.586 175.900 0.030 0.000 1.138 145 Y CA -0.765 57.376 58.100 0.069 0.000 1.042 145 Y CB 1.610 40.106 38.460 0.061 0.000 1.302 145 Y HN 0.574 nan 8.280 nan 0.000 0.439 146 N N 1.348 119.916 118.700 -0.221 0.000 2.447 146 N HA 0.268 5.066 4.740 0.097 0.000 0.271 146 N C -0.974 174.302 175.510 -0.391 0.000 1.226 146 N CA -0.352 52.530 53.050 -0.279 0.000 0.980 146 N CB 1.770 40.028 38.487 -0.383 0.000 1.206 146 N HN 0.468 nan 8.380 nan 0.000 0.558 147 S N -0.774 114.662 115.700 -0.438 0.000 2.480 147 S HA 0.379 4.907 4.470 0.097 0.000 0.286 147 S C -1.061 173.212 174.600 -0.545 0.000 1.180 147 S CA -0.394 57.620 58.200 -0.311 0.000 1.075 147 S CB 0.011 63.131 63.200 -0.132 0.000 0.996 147 S HN 0.462 nan 8.310 nan 0.000 0.487 148 H N 2.045 121.110 119.070 -0.009 0.000 2.907 148 H HA 0.534 5.150 4.556 0.100 0.000 0.361 148 H C -0.814 174.444 175.328 -0.117 0.000 1.194 148 H CA -1.065 54.950 56.048 -0.054 0.000 1.152 148 H CB 1.054 30.787 29.762 -0.048 0.000 1.867 148 H HN 0.451 nan 8.280 nan 0.000 0.561 149 N N 0.639 119.308 118.700 -0.051 0.000 2.407 149 N HA 0.266 5.064 4.740 0.097 0.000 0.277 149 N C -1.221 173.984 175.510 -0.508 0.000 0.995 149 N CA -0.508 52.345 53.050 -0.329 0.000 0.903 149 N CB 2.224 40.316 38.487 -0.658 0.000 1.218 149 N HN 0.192 nan 8.380 nan 0.000 0.487 150 V N 3.720 123.323 119.914 -0.517 0.000 2.348 150 V HA 0.240 4.418 4.120 0.097 0.000 0.270 150 V C -0.619 175.260 176.094 -0.359 0.000 1.037 150 V CA -0.586 61.375 62.300 -0.565 0.000 0.872 150 V CB -0.556 30.840 31.823 -0.712 0.000 1.002 150 V HN 0.452 nan 8.190 nan 0.000 0.464 151 Y N 5.320 125.663 120.300 0.072 0.000 2.404 151 Y HA 0.511 5.121 4.550 0.100 0.000 0.344 151 Y C 0.419 176.332 175.900 0.021 0.000 0.995 151 Y CA -0.355 57.784 58.100 0.066 0.000 1.201 151 Y CB 0.639 39.142 38.460 0.072 0.000 1.151 151 Y HN 0.452 nan 8.280 nan 0.000 0.517 152 I N 3.448 124.017 120.570 -0.001 0.000 2.412 152 I HA 0.474 4.702 4.170 0.097 0.000 0.296 152 I C -0.274 175.795 176.117 -0.079 0.000 0.987 152 I CA -0.403 60.831 61.300 -0.111 0.000 1.180 152 I CB 1.887 39.676 38.000 -0.351 0.000 1.340 152 I HN 0.529 nan 8.210 nan 0.000 0.455 153 T N 3.741 118.272 114.554 -0.039 0.000 2.903 153 T HA 0.588 4.996 4.350 0.097 0.000 0.299 153 T C -0.286 174.384 174.700 -0.051 0.000 1.093 153 T CA -0.605 61.489 62.100 -0.011 0.000 1.002 153 T CB 1.896 70.777 68.868 0.022 0.000 1.127 153 T HN 0.651 nan 8.240 nan 0.000 0.488 154 A N 1.329 124.134 122.820 -0.025 0.000 2.407 154 A HA 0.485 4.863 4.320 0.097 0.000 0.248 154 A C -0.036 177.511 177.584 -0.062 0.000 1.082 154 A CA -0.176 51.826 52.037 -0.058 0.000 0.785 154 A CB 0.074 19.071 19.000 -0.006 0.000 1.020 154 A HN 0.742 nan 8.150 nan 0.000 0.489 155 D N 1.527 121.867 120.400 -0.101 0.000 2.462 155 D HA 0.239 4.937 4.640 0.097 0.000 0.249 155 D C 0.790 177.061 176.300 -0.048 0.000 1.117 155 D CA -0.249 53.711 54.000 -0.068 0.000 0.900 155 D CB 0.569 41.315 40.800 -0.091 0.000 1.039 155 D HN 0.541 nan 8.370 nan 0.000 0.516 156 K N 1.335 121.723 120.400 -0.020 0.000 2.097 156 K HA -0.111 4.267 4.320 0.097 0.000 0.205 156 K C 1.740 178.341 176.600 0.000 0.000 1.050 156 K CA 0.836 57.120 56.287 -0.005 0.000 0.938 156 K CB 0.324 32.828 32.500 0.006 0.000 0.718 156 K HN 0.492 nan 8.250 nan 0.000 0.442 157 Q N 0.758 120.558 119.800 0.000 0.000 2.112 157 Q HA -0.189 4.209 4.340 0.097 0.000 0.206 157 Q C 1.287 177.291 176.000 0.006 0.000 0.987 157 Q CA 1.574 57.381 55.803 0.005 0.000 0.858 157 Q CB -0.079 28.663 28.738 0.007 0.000 0.905 157 Q HN 0.276 nan 8.270 nan 0.000 0.420 158 K N 0.136 120.534 120.400 -0.003 0.000 2.374 158 K HA 0.058 4.436 4.320 0.097 0.000 0.196 158 K C 0.092 176.696 176.600 0.007 0.000 1.023 158 K CA 0.020 56.307 56.287 -0.000 0.000 1.103 158 K CB 0.298 32.790 32.500 -0.014 0.000 0.848 158 K HN 0.082 nan 8.250 nan 0.000 0.528 159 N N 0.662 119.367 118.700 0.009 0.000 2.735 159 N HA -0.170 4.628 4.740 0.097 0.000 0.248 159 N C -0.552 174.988 175.510 0.050 0.000 1.083 159 N CA 1.043 54.117 53.050 0.040 0.000 0.703 159 N CB -1.001 37.523 38.487 0.061 0.000 1.005 159 N HN 0.479 nan 8.380 nan 0.000 0.550 160 G N -1.092 107.654 108.800 -0.090 0.000 2.871 160 G HA2 0.721 4.739 3.960 0.097 0.000 0.282 160 G HA3 0.721 4.739 3.960 0.097 0.000 0.282 160 G C -0.690 173.882 174.900 -0.547 0.000 1.212 160 G CA -0.300 44.578 45.100 -0.371 0.000 0.812 160 G HN 0.640 nan 8.290 nan 0.000 0.547 161 I N -2.758 117.367 120.570 -0.741 0.000 3.042 161 I HA 0.831 5.059 4.170 0.097 0.000 0.310 161 I C -1.089 174.821 176.117 -0.345 0.000 1.117 161 I CA -1.200 59.770 61.300 -0.549 0.000 1.003 161 I CB 2.589 40.136 38.000 -0.755 0.000 1.228 161 I HN 0.328 nan 8.210 nan 0.000 0.443 162 K N 2.098 122.374 120.400 -0.206 0.000 2.340 162 K HA 0.911 5.289 4.320 0.097 0.000 0.244 162 K C -1.169 175.401 176.600 -0.049 0.000 0.973 162 K CA -0.962 55.240 56.287 -0.142 0.000 0.828 162 K CB 2.374 34.840 32.500 -0.056 0.000 1.226 162 K HN 0.847 nan 8.250 nan 0.000 0.437 163 A N 1.663 124.492 122.820 0.014 0.000 2.515 163 A HA 0.577 4.955 4.320 0.097 0.000 0.298 163 A C -1.465 176.284 177.584 0.276 0.000 1.059 163 A CA -0.873 51.270 52.037 0.178 0.000 0.698 163 A CB 1.193 20.347 19.000 0.257 0.000 1.289 163 A HN 0.737 nan 8.150 nan 0.000 0.404 164 N N 0.607 119.533 118.700 0.377 0.000 2.249 164 N HA 0.791 5.589 4.740 0.097 0.000 0.296 164 N C -1.574 174.245 175.510 0.515 0.000 1.051 164 N CA -0.035 53.223 53.050 0.347 0.000 0.815 164 N CB 2.390 41.028 38.487 0.251 0.000 1.487 164 N HN 0.676 nan 8.380 nan 0.000 0.475 165 F N -1.260 118.784 119.950 0.156 0.000 2.741 165 F HA 0.518 5.075 4.527 0.050 0.000 0.311 165 F C -1.466 174.349 175.800 0.025 0.000 1.149 165 F CA -1.127 56.937 58.000 0.106 0.000 0.930 165 F CB 1.276 40.276 39.000 0.001 0.000 1.312 165 F HN 0.018 nan 8.300 nan 0.000 0.450 166 K N 2.546 123.034 120.400 0.146 0.000 2.450 166 K HA 0.538 4.916 4.320 0.097 0.000 0.257 166 K C -1.253 175.292 176.600 -0.092 0.000 0.953 166 K CA -0.728 55.552 56.287 -0.012 0.000 0.844 166 K CB 1.878 34.398 32.500 0.032 0.000 1.103 166 K HN 0.450 nan 8.250 nan 0.000 0.429 167 I N 3.418 123.812 120.570 -0.293 0.000 2.428 167 I HA 0.219 4.447 4.170 0.097 0.000 0.289 167 I C 0.274 176.182 176.117 -0.349 0.000 1.019 167 I CA -0.433 60.515 61.300 -0.587 0.000 1.351 167 I CB 1.029 38.650 38.000 -0.632 0.000 1.412 167 I HN 0.448 nan 8.210 nan 0.000 0.513 168 R N 5.633 126.042 120.500 -0.152 0.000 2.288 168 R HA 0.375 4.773 4.340 0.097 0.000 0.326 168 R C -0.740 175.436 176.300 -0.207 0.000 0.959 168 R CA -0.654 55.386 56.100 -0.099 0.000 0.834 168 R CB 1.122 31.436 30.300 0.023 0.000 1.157 168 R HN 0.463 nan 8.270 nan 0.000 0.470 169 H N 2.141 121.221 119.070 0.016 0.000 2.552 169 H HA 0.190 4.777 4.556 0.052 0.000 0.311 169 H C -0.159 175.188 175.328 0.031 0.000 1.071 169 H CA -0.736 55.322 56.048 0.016 0.000 1.307 169 H CB 0.959 30.782 29.762 0.101 0.000 1.416 169 H HN 0.342 nan 8.280 nan 0.000 0.464 170 N N 3.123 121.902 118.700 0.130 0.000 2.483 170 N HA 0.101 4.899 4.740 0.097 0.000 0.264 170 N C 0.311 175.884 175.510 0.104 0.000 1.197 170 N CA 0.035 53.140 53.050 0.091 0.000 0.927 170 N CB 0.918 39.445 38.487 0.066 0.000 1.065 170 N HN 0.469 nan 8.380 nan 0.000 0.461 171 I N 1.105 121.724 120.570 0.082 0.000 2.488 171 I HA 0.081 4.309 4.170 0.097 0.000 0.299 171 I C 1.802 177.955 176.117 0.060 0.000 0.984 171 I CA -0.561 60.782 61.300 0.071 0.000 1.250 171 I CB 1.323 39.360 38.000 0.061 0.000 1.389 171 I HN 0.611 nan 8.210 nan 0.000 0.488 172 E N 2.655 122.890 120.200 0.057 0.000 2.333 172 E HA -0.243 4.165 4.350 0.097 0.000 0.198 172 E C 0.565 177.189 176.600 0.040 0.000 1.007 172 E CA 1.207 57.638 56.400 0.051 0.000 0.845 172 E CB -0.210 29.520 29.700 0.049 0.000 0.766 172 E HN 0.770 nan 8.360 nan 0.000 0.507 173 D N -0.157 120.265 120.400 0.037 0.000 2.340 173 D HA 0.062 4.760 4.640 0.097 0.000 0.220 173 D C 1.398 177.715 176.300 0.028 0.000 1.039 173 D CA 0.689 54.707 54.000 0.030 0.000 0.866 173 D CB 0.455 41.270 40.800 0.026 0.000 0.913 173 D HN 0.344 nan 8.370 nan 0.000 0.523 174 G N -0.613 108.207 108.800 0.033 0.000 2.213 174 G HA2 -0.260 3.758 3.960 0.097 0.000 0.226 174 G HA3 -0.260 3.758 3.960 0.097 0.000 0.226 174 G C 0.446 175.364 174.900 0.029 0.000 0.992 174 G CA 0.310 45.428 45.100 0.029 0.000 0.632 174 G HN 0.599 nan 8.290 nan 0.000 0.511 175 S N -0.788 114.932 115.700 0.033 0.000 2.632 175 S HA 0.763 5.291 4.470 0.097 0.000 0.267 175 S C 0.450 175.076 174.600 0.043 0.000 1.193 175 S CA 0.467 58.687 58.200 0.033 0.000 1.003 175 S CB 1.216 64.435 63.200 0.032 0.000 1.073 175 S HN 1.725 nan 8.310 nan 0.000 0.553 176 V N 0.901 120.842 119.914 0.045 0.000 2.709 176 V HA 0.731 4.909 4.120 0.097 0.000 0.308 176 V C -1.158 174.981 176.094 0.076 0.000 1.062 176 V CA -0.903 61.431 62.300 0.058 0.000 0.901 176 V CB 1.464 33.310 31.823 0.038 0.000 1.003 176 V HN 0.783 nan 8.190 nan 0.000 0.425 177 Q N 3.427 123.299 119.800 0.120 0.000 2.372 177 Q HA 0.599 4.997 4.340 0.097 0.000 0.259 177 Q C -1.033 175.064 176.000 0.160 0.000 0.993 177 Q CA -0.392 55.510 55.803 0.165 0.000 0.854 177 Q CB 1.379 30.259 28.738 0.236 0.000 1.231 177 Q HN 1.004 nan 8.270 nan 0.000 0.462 178 L N 3.289 124.565 121.223 0.089 0.000 2.397 178 L HA 0.704 5.102 4.340 0.097 0.000 0.271 178 L C -0.937 175.926 176.870 -0.012 0.000 1.148 178 L CA 0.327 55.176 54.840 0.016 0.000 0.825 178 L CB 1.072 43.126 42.059 -0.009 0.000 1.117 178 L HN 0.740 nan 8.230 nan 0.000 0.456 179 A N 4.389 127.131 122.820 -0.131 0.000 2.409 179 A HA 0.410 4.788 4.320 0.097 0.000 0.300 179 A C -0.958 176.502 177.584 -0.207 0.000 1.273 179 A CA -0.737 51.090 52.037 -0.350 0.000 0.774 179 A CB -0.012 18.719 19.000 -0.448 0.000 1.144 179 A HN 0.707 nan 8.150 nan 0.000 0.472 180 D N 1.915 122.174 120.400 -0.235 0.000 2.383 180 D HA 0.245 4.943 4.640 0.097 0.000 0.252 180 D C -0.602 175.556 176.300 -0.236 0.000 1.166 180 D CA 0.904 54.803 54.000 -0.169 0.000 0.879 180 D CB 0.640 41.353 40.800 -0.145 0.000 1.164 180 D HN 0.551 nan 8.370 nan 0.000 0.462 181 H N 1.342 120.125 119.070 -0.479 0.000 2.481 181 H HA 0.249 4.839 4.556 0.057 0.000 0.333 181 H C -0.886 174.258 175.328 -0.307 0.000 1.066 181 H CA -0.516 55.185 56.048 -0.579 0.000 1.209 181 H CB 0.820 29.737 29.762 -1.408 0.000 1.445 181 H HN 0.304 nan 8.280 nan 0.000 0.488 182 Y N 2.560 122.745 120.300 -0.192 0.000 2.364 182 Y HA 0.409 5.017 4.550 0.097 0.000 0.340 182 Y C -0.923 174.964 175.900 -0.022 0.000 0.975 182 Y CA -0.833 57.219 58.100 -0.081 0.000 1.089 182 Y CB 1.486 39.904 38.460 -0.069 0.000 1.192 182 Y HN 0.658 nan 8.280 nan 0.000 0.454 183 Q N 4.954 124.474 119.800 -0.467 0.000 2.359 183 Q HA 0.489 4.887 4.340 0.097 0.000 0.274 183 Q C -1.977 173.784 176.000 -0.398 0.000 1.074 183 Q CA -0.770 54.870 55.803 -0.271 0.000 0.810 183 Q CB 2.052 30.830 28.738 0.068 0.000 1.342 183 Q HN 0.822 nan 8.270 nan 0.000 0.427 184 Q N 2.325 121.972 119.800 -0.254 0.000 2.331 184 Q HA 0.474 4.872 4.340 0.097 0.000 0.272 184 Q C -1.586 174.353 176.000 -0.102 0.000 1.062 184 Q CA -0.853 54.823 55.803 -0.212 0.000 0.806 184 Q CB 2.242 30.856 28.738 -0.206 0.000 1.312 184 Q HN 0.607 nan 8.270 nan 0.000 0.431 185 N N 0.743 119.339 118.700 -0.173 0.000 2.258 185 N HA 0.561 5.359 4.740 0.097 0.000 0.299 185 N C -1.444 173.990 175.510 -0.127 0.000 1.047 185 N CA -0.426 52.556 53.050 -0.113 0.000 0.814 185 N CB 2.142 40.474 38.487 -0.259 0.000 1.413 185 N HN 0.505 nan 8.380 nan 0.000 0.478 186 T N -1.911 112.719 114.554 0.127 0.000 2.912 186 T HA 0.612 5.020 4.350 0.097 0.000 0.299 186 T C -3.089 171.820 174.700 0.348 0.000 1.052 186 T CA -2.055 60.155 62.100 0.185 0.000 0.996 186 T CB 2.270 71.199 68.868 0.102 0.000 1.070 186 T HN 0.140 nan 8.240 nan 0.000 0.465 187 P HA 0.332 nan 4.420 nan 0.000 0.271 187 P C 0.457 177.856 177.300 0.164 0.000 1.218 187 P CA -0.488 62.759 63.100 0.246 0.000 0.780 187 P CB 1.074 32.867 31.700 0.155 0.000 0.901 188 I N 0.673 121.323 120.570 0.133 0.000 2.585 188 I HA 0.037 4.265 4.170 0.097 0.000 0.254 188 I C 1.696 177.851 176.117 0.063 0.000 1.129 188 I CA 0.734 62.088 61.300 0.089 0.000 1.455 188 I CB -0.501 37.541 38.000 0.071 0.000 1.111 188 I HN 0.421 nan 8.210 nan 0.000 0.433 189 G N 0.117 108.950 108.800 0.055 0.000 2.621 189 G HA2 0.057 4.075 3.960 0.097 0.000 0.271 189 G HA3 0.057 4.075 3.960 0.097 0.000 0.271 189 G C 0.018 174.938 174.900 0.034 0.000 1.236 189 G CA -0.209 44.913 45.100 0.037 0.000 0.958 189 G HN 0.118 nan 8.290 nan 0.000 0.512 190 D N -0.528 119.886 120.400 0.023 0.000 2.389 190 D HA 0.097 4.795 4.640 0.097 0.000 0.206 190 D C 1.597 177.905 176.300 0.013 0.000 1.055 190 D CA 0.192 54.204 54.000 0.020 0.000 0.856 190 D CB 0.329 41.138 40.800 0.016 0.000 0.957 190 D HN 0.429 nan 8.370 nan 0.000 0.509 191 G N 2.772 111.576 108.800 0.006 0.000 2.554 191 G HA2 0.248 4.266 3.960 0.097 0.000 0.238 191 G HA3 0.248 4.266 3.960 0.097 0.000 0.238 191 G C -1.992 172.904 174.900 -0.006 0.000 1.259 191 G CA -0.601 44.496 45.100 -0.004 0.000 0.843 191 G HN -0.033 nan 8.290 nan 0.000 0.582 192 P HA 0.296 nan 4.420 nan 0.000 0.272 192 P C -0.084 177.197 177.300 -0.032 0.000 1.223 192 P CA -0.174 62.919 63.100 -0.011 0.000 0.784 192 P CB 1.324 33.016 31.700 -0.014 0.000 0.923 193 V N -0.569 119.332 119.914 -0.021 0.000 3.126 193 V HA 0.531 4.709 4.120 0.097 0.000 0.314 193 V C -0.229 175.853 176.094 -0.020 0.000 1.138 193 V CA -1.340 60.922 62.300 -0.062 0.000 1.034 193 V CB 1.565 33.348 31.823 -0.068 0.000 1.075 193 V HN 0.284 nan 8.190 nan 0.000 0.442 194 L N 2.351 123.544 121.223 -0.049 0.000 2.281 194 L HA 0.465 4.863 4.340 0.097 0.000 0.285 194 L C -0.538 176.388 176.870 0.093 0.000 1.074 194 L CA -0.249 54.579 54.840 -0.021 0.000 0.817 194 L CB 0.985 42.981 42.059 -0.106 0.000 1.168 194 L HN 0.498 nan 8.230 nan 0.000 0.434 195 L N 6.498 127.764 121.223 0.072 0.000 2.255 195 L HA 0.423 4.821 4.340 0.097 0.000 0.289 195 L C -1.952 174.982 176.870 0.108 0.000 1.046 195 L CA -1.774 53.114 54.840 0.080 0.000 0.816 195 L CB 0.997 43.087 42.059 0.051 0.000 1.197 195 L HN 0.392 nan 8.230 nan 0.000 0.427 196 P HA 0.224 nan 4.420 nan 0.000 0.281 196 P C -0.927 176.524 177.300 0.252 0.000 1.249 196 P CA -0.624 62.660 63.100 0.307 0.000 0.810 196 P CB 1.167 33.097 31.700 0.384 0.000 1.008 197 D N 0.689 121.238 120.400 0.249 0.000 2.361 197 D HA 0.065 4.763 4.640 0.097 0.000 0.239 197 D C 0.320 176.688 176.300 0.113 0.000 1.200 197 D CA 0.346 54.379 54.000 0.055 0.000 0.915 197 D CB -0.068 40.658 40.800 -0.123 0.000 1.170 197 D HN 0.248 nan 8.370 nan 0.000 0.444 198 N N 1.862 120.616 118.700 0.090 0.000 2.357 198 N HA 0.052 4.850 4.740 0.097 0.000 0.257 198 N C 0.119 175.744 175.510 0.191 0.000 1.250 198 N CA 0.587 53.707 53.050 0.117 0.000 0.862 198 N CB 0.087 38.630 38.487 0.092 0.000 1.066 198 N HN 0.491 nan 8.380 nan 0.000 0.468 199 H N -0.754 118.366 119.070 0.084 0.000 2.863 199 H HA 0.371 4.985 4.556 0.097 0.000 0.274 199 H C -1.384 174.041 175.328 0.163 0.000 1.457 199 H CA -0.879 55.209 56.048 0.066 0.000 1.151 199 H CB 0.646 30.359 29.762 -0.081 0.000 1.844 199 H HN 0.517 nan 8.280 nan 0.000 0.562 200 Y N -0.261 120.021 120.300 -0.031 0.000 2.609 200 Y HA 0.703 5.308 4.550 0.091 0.000 0.342 200 Y C -1.654 174.148 175.900 -0.164 0.000 1.058 200 Y CA -1.461 56.496 58.100 -0.238 0.000 1.055 200 Y CB 1.582 39.763 38.460 -0.465 0.000 1.292 200 Y HN 0.507 nan 8.280 nan 0.000 0.476 201 L N 2.679 123.836 121.223 -0.109 0.000 2.307 201 L HA 0.521 4.919 4.340 0.097 0.000 0.284 201 L C -0.040 176.807 176.870 -0.038 0.000 1.023 201 L CA -0.946 53.805 54.840 -0.149 0.000 0.810 201 L CB 1.920 43.883 42.059 -0.160 0.000 1.231 201 L HN 0.808 nan 8.230 nan 0.000 0.423 202 S N 1.989 117.679 115.700 -0.017 0.000 2.438 202 S HA 0.545 5.073 4.470 0.097 0.000 0.293 202 S C -0.093 174.514 174.600 0.013 0.000 1.141 202 S CA -0.517 57.717 58.200 0.057 0.000 1.080 202 S CB 0.591 63.854 63.200 0.104 0.000 0.978 202 S HN 0.704 nan 8.310 nan 0.000 0.479 203 T N 2.171 116.737 114.554 0.020 0.000 2.932 203 T HA 0.667 5.075 4.350 0.097 0.000 0.289 203 T C -0.876 173.873 174.700 0.082 0.000 1.039 203 T CA -0.788 61.341 62.100 0.048 0.000 1.024 203 T CB 1.675 70.571 68.868 0.047 0.000 1.090 203 T HN 0.693 nan 8.240 nan 0.000 0.496 204 Q N 0.797 120.670 119.800 0.122 0.000 2.295 204 Q HA 0.550 4.948 4.340 0.097 0.000 0.268 204 Q C -1.986 174.107 176.000 0.155 0.000 1.010 204 Q CA -0.630 55.256 55.803 0.139 0.000 0.856 204 Q CB 2.082 30.907 28.738 0.145 0.000 1.349 204 Q HN 0.825 nan 8.270 nan 0.000 0.412 205 S N 1.305 117.096 115.700 0.153 0.000 2.548 205 S HA 0.860 5.388 4.470 0.097 0.000 0.276 205 S C -1.500 173.150 174.600 0.084 0.000 1.129 205 S CA -0.569 57.674 58.200 0.072 0.000 0.931 205 S CB 1.862 65.020 63.200 -0.070 0.000 1.068 205 S HN 0.699 nan 8.310 nan 0.000 0.480 206 A N 3.286 126.126 122.820 0.034 0.000 2.330 206 A HA 0.792 5.170 4.320 0.097 0.000 0.313 206 A C -0.846 176.714 177.584 -0.039 0.000 1.124 206 A CA -0.633 51.417 52.037 0.023 0.000 0.774 206 A CB 0.485 19.517 19.000 0.052 0.000 1.198 206 A HN 0.776 nan 8.150 nan 0.000 0.465 207 L N 2.469 123.632 121.223 -0.100 0.000 2.322 207 L HA 0.732 5.130 4.340 0.097 0.000 0.279 207 L C 0.500 177.330 176.870 -0.068 0.000 1.036 207 L CA -0.372 54.331 54.840 -0.227 0.000 0.807 207 L CB 1.721 43.365 42.059 -0.692 0.000 1.226 207 L HN 0.914 nan 8.230 nan 0.000 0.433 208 S N 1.515 117.266 115.700 0.085 0.000 2.705 208 S HA 0.693 5.221 4.470 0.097 0.000 0.280 208 S C -1.267 173.445 174.600 0.187 0.000 1.174 208 S CA -1.147 57.167 58.200 0.190 0.000 0.823 208 S CB 2.610 65.863 63.200 0.089 0.000 1.162 208 S HN 0.369 nan 8.310 nan 0.000 0.487 209 K N 0.846 121.316 120.400 0.116 0.000 2.328 209 K HA 0.519 4.897 4.320 0.097 0.000 0.246 209 K C -1.571 175.156 176.600 0.211 0.000 0.955 209 K CA -0.566 55.785 56.287 0.108 0.000 0.817 209 K CB 1.664 34.156 32.500 -0.012 0.000 1.208 209 K HN 0.803 nan 8.250 nan 0.000 0.432 210 D N 2.918 123.557 120.400 0.398 0.000 2.313 210 D HA 0.158 4.856 4.640 0.097 0.000 0.239 210 D C -1.526 174.796 176.300 0.036 0.000 1.142 210 D CA -2.090 51.959 54.000 0.082 0.000 0.847 210 D CB 1.228 41.960 40.800 -0.113 0.000 1.082 210 D HN 0.086 nan 8.370 nan 0.000 0.480 211 P HA -0.029 nan 4.420 nan 0.000 0.233 211 P C 0.323 177.615 177.300 -0.014 0.000 1.167 211 P CA 0.420 63.529 63.100 0.015 0.000 0.770 211 P CB 0.514 32.220 31.700 0.010 0.000 0.837 212 N N -0.134 118.538 118.700 -0.047 0.000 2.299 212 N HA 0.004 4.802 4.740 0.097 0.000 0.187 212 N C 0.364 175.817 175.510 -0.094 0.000 1.099 212 N CA 0.319 53.334 53.050 -0.058 0.000 0.867 212 N CB 0.209 38.662 38.487 -0.057 0.000 0.974 212 N HN 0.209 nan 8.380 nan 0.000 0.477 213 E N 1.281 121.383 120.200 -0.163 0.000 2.167 213 E HA 0.172 4.580 4.350 0.097 0.000 0.284 213 E C 0.430 176.946 176.600 -0.140 0.000 1.016 213 E CA -0.024 56.213 56.400 -0.272 0.000 0.817 213 E CB 0.850 30.110 29.700 -0.734 0.000 1.080 213 E HN -0.065 nan 8.360 nan 0.000 0.397 214 K N 3.212 123.569 120.400 -0.073 0.000 2.323 214 K HA 0.179 4.557 4.320 0.097 0.000 0.197 214 K C 0.328 176.953 176.600 0.042 0.000 1.043 214 K CA 0.070 56.356 56.287 -0.003 0.000 0.997 214 K CB 0.379 32.876 32.500 -0.005 0.000 0.807 214 K HN 0.343 nan 8.250 nan 0.000 0.497 215 R N 1.578 122.099 120.500 0.035 0.000 2.707 215 R HA 0.035 4.433 4.340 0.097 0.000 0.270 215 R C -0.124 176.317 176.300 0.235 0.000 1.083 215 R CA -0.425 55.737 56.100 0.104 0.000 1.182 215 R CB 0.303 30.654 30.300 0.085 0.000 1.084 215 R HN -0.053 nan 8.270 nan 0.000 0.528 216 D N 1.702 122.255 120.400 0.255 0.000 2.383 216 D HA 0.028 4.726 4.640 0.097 0.000 0.252 216 D C -0.422 176.205 176.300 0.545 0.000 1.166 216 D CA 0.598 54.816 54.000 0.364 0.000 0.879 216 D CB 0.367 41.346 40.800 0.298 0.000 1.164 216 D HN 0.549 nan 8.370 nan 0.000 0.462 220 L N 5.184 126.401 121.223 -0.011 0.000 2.410 220 L HA 0.920 5.318 4.340 0.097 0.000 0.270 220 L C -1.412 175.418 176.870 -0.067 0.000 0.983 220 L CA -0.452 54.382 54.840 -0.009 0.000 0.822 220 L CB 1.684 43.810 42.059 0.112 0.000 1.285 220 L HN 0.711 nan 8.230 nan 0.000 0.409 221 L N 4.370 125.546 121.223 -0.078 0.000 2.356 221 L HA 0.707 5.105 4.340 0.097 0.000 0.277 221 L C -1.022 175.746 176.870 -0.170 0.000 0.996 221 L CA 0.154 54.911 54.840 -0.139 0.000 0.822 221 L CB 1.583 43.600 42.059 -0.068 0.000 1.256 221 L HN 0.822 nan 8.230 nan 0.000 0.413 222 E N 3.935 123.934 120.200 -0.334 0.000 2.292 222 E HA 0.501 4.909 4.350 0.097 0.000 0.272 222 E C -1.940 174.362 176.600 -0.496 0.000 0.881 222 E CA -0.593 55.658 56.400 -0.248 0.000 0.754 222 E CB 1.442 31.054 29.700 -0.146 0.000 1.201 222 E HN 0.538 nan 8.360 nan 0.000 0.425 223 F N 2.653 122.609 119.950 0.009 0.000 2.493 223 F HA 0.514 5.103 4.527 0.103 0.000 0.329 223 F C -0.655 175.148 175.800 0.004 0.000 1.126 223 F CA -0.749 57.262 58.000 0.018 0.000 0.937 223 F CB 2.009 41.022 39.000 0.022 0.000 1.146 223 F HN 0.135 nan 8.300 nan 0.000 0.442 224 V N 2.077 122.085 119.914 0.157 0.000 2.686 224 V HA 0.632 4.810 4.120 0.097 0.000 0.306 224 V C -0.667 175.441 176.094 0.022 0.000 1.065 224 V CA -0.637 61.696 62.300 0.054 0.000 0.894 224 V CB 2.224 34.041 31.823 -0.010 0.000 1.004 224 V HN 0.784 nan 8.190 nan 0.000 0.424 225 T N 3.336 117.864 114.554 -0.044 0.000 2.928 225 T HA 0.692 5.100 4.350 0.097 0.000 0.296 225 T C 0.024 174.570 174.700 -0.256 0.000 1.000 225 T CA -0.272 61.758 62.100 -0.116 0.000 0.989 225 T CB 1.761 70.591 68.868 -0.063 0.000 1.005 225 T HN 1.008 nan 8.240 nan 0.000 0.442 226 A N 2.403 124.951 122.820 -0.452 0.000 2.407 226 A HA 0.858 5.236 4.320 0.097 0.000 0.248 226 A C 0.375 177.657 177.584 -0.505 0.000 1.082 226 A CA -0.150 51.514 52.037 -0.622 0.000 0.785 226 A CB 0.057 18.281 19.000 -1.294 0.000 1.020 226 A HN 1.254 nan 8.150 nan 0.000 0.489 227 A N -0.265 122.185 122.820 -0.616 0.000 2.557 227 A HA 0.797 5.175 4.320 0.097 0.000 0.292 227 A C 0.593 177.774 177.584 -0.671 0.000 1.139 227 A CA -0.010 51.650 52.037 -0.629 0.000 0.665 227 A CB 0.193 18.761 19.000 -0.719 0.000 1.285 227 A HN 2.638 nan 8.150 nan 0.000 0.433 228 G N -1.383 107.230 108.800 -0.312 0.000 2.179 228 G HA2 -0.088 3.930 3.960 0.097 0.000 0.220 228 G HA3 -0.088 3.930 3.960 0.097 0.000 0.220 228 G C -0.138 174.809 174.900 0.079 0.000 0.990 228 G CA 0.257 45.375 45.100 0.029 0.000 0.646 228 G HN 1.087 nan 8.290 nan 0.000 0.517 229 I N 2.025 122.621 120.570 0.043 0.000 2.498 229 I HA 0.462 4.690 4.170 0.097 0.000 0.290 229 I C 0.745 177.023 176.117 0.268 0.000 1.032 229 I CA -0.498 60.863 61.300 0.100 0.000 1.073 229 I CB 2.168 40.164 38.000 -0.007 0.000 1.251 229 I HN 0.230 nan 8.210 nan 0.000 0.426 230 T N 1.506 116.195 114.554 0.225 0.000 2.902 230 T HA 0.491 4.899 4.350 0.097 0.000 0.280 230 T C -0.082 174.760 174.700 0.238 0.000 0.992 230 T CA -0.619 61.623 62.100 0.237 0.000 1.015 230 T CB 1.096 70.021 68.868 0.095 0.000 1.044 230 T HN 0.545 nan 8.240 nan 0.000 0.520 231 H N 0.000 118.908 119.070 -0.270 0.000 2.539 231 H HA 0.000 4.614 4.556 0.097 0.000 0.296 231 H CA 0.000 55.909 56.048 -0.232 0.000 1.023 231 H CB 0.000 29.474 29.762 -0.479 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496