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 2imq_1_X DATA FIRST_RESID 3 DATA SEQUENCE PPAQLSVHTV SWNSGHERAP TNLEELLGLN SGETPDVIAV AVQGFGFQTD DATA SEQUENCE KPQQGPACVK NFQSLLTSKG YTKLKNTITE TMGLTVYCLE KHLDQNTLKN DATA SEQUENCE ETIIVTVDDQ KKSGGIVTSF TIYNKRFSFT TSRMSDEDVT STNTKYAYDT DATA SEQUENCE RLDYSKKDDP SDFLFWIGDL NVRVETNATH AKSLVDQNNI DGLMAFDQLK DATA SEQUENCE KAKEQKLFDG WTEPQVTFKP TYKFKPNTDE YDLSATPSWT DRALYKSGTG DATA SEQUENCE KTIQPLSYNS LTNYKQTEHR PVLAKFRVTL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.074 177.300 -0.376 0.000 1.155 3 P CA 0.000 62.868 63.100 -0.387 0.000 0.800 3 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 4 P HA 0.391 nan 4.420 nan 0.000 0.272 4 P C 0.610 177.807 177.300 -0.172 0.000 1.240 4 P CA -0.396 62.546 63.100 -0.264 0.000 0.791 4 P CB 1.002 32.555 31.700 -0.244 0.000 0.978 5 A N 1.199 123.969 122.820 -0.084 0.000 1.929 5 A HA -0.068 4.242 4.320 -0.016 0.000 0.216 5 A C 1.070 178.641 177.584 -0.020 0.000 1.176 5 A CA 1.209 53.224 52.037 -0.037 0.000 0.628 5 A CB -0.349 18.641 19.000 -0.016 0.000 0.816 5 A HN 0.730 nan 8.150 nan 0.000 0.444 6 Q N -1.605 118.177 119.800 -0.030 0.000 2.456 6 Q HA 0.761 5.091 4.340 -0.016 0.000 0.283 6 Q C -1.668 174.317 176.000 -0.026 0.000 1.084 6 Q CA -0.591 55.204 55.803 -0.014 0.000 0.801 6 Q CB 2.246 30.989 28.738 0.008 0.000 1.434 6 Q HN 0.335 nan 8.270 nan 0.000 0.419 7 L N 0.455 121.668 121.223 -0.016 0.000 2.350 7 L HA 0.616 4.946 4.340 -0.016 0.000 0.260 7 L C -0.618 176.280 176.870 0.047 0.000 1.015 7 L CA -0.862 53.980 54.840 0.003 0.000 0.821 7 L CB 2.417 44.478 42.059 0.004 0.000 1.370 7 L HN 0.720 nan 8.230 nan 0.000 0.416 8 S N 0.492 116.236 115.700 0.074 0.000 2.509 8 S HA 0.853 5.313 4.470 -0.016 0.000 0.297 8 S C -0.788 173.891 174.600 0.131 0.000 1.118 8 S CA -0.699 57.573 58.200 0.119 0.000 1.074 8 S CB 2.008 65.275 63.200 0.112 0.000 1.038 8 S HN 0.264 nan 8.310 nan 0.000 0.498 9 V N 3.073 123.116 119.914 0.215 0.000 2.638 9 V HA 0.451 4.562 4.120 -0.016 0.000 0.306 9 V C -0.716 175.607 176.094 0.382 0.000 1.052 9 V CA -0.647 61.772 62.300 0.198 0.000 0.885 9 V CB 1.476 33.325 31.823 0.044 0.000 0.999 9 V HN 1.020 nan 8.190 nan 0.000 0.424 10 H N 2.262 121.381 119.070 0.081 0.000 2.469 10 H HA 0.655 5.197 4.556 -0.023 0.000 0.342 10 H C -0.185 175.187 175.328 0.074 0.000 1.115 10 H CA -0.568 55.524 56.048 0.073 0.000 1.204 10 H CB 2.221 31.995 29.762 0.019 0.000 1.492 10 H HN 0.738 nan 8.280 nan 0.000 0.499 11 T N 0.321 115.021 114.554 0.243 0.000 2.887 11 T HA 0.529 4.869 4.350 -0.016 0.000 0.288 11 T C -0.776 174.023 174.700 0.165 0.000 1.021 11 T CA -0.869 61.360 62.100 0.214 0.000 1.000 11 T CB 1.776 70.849 68.868 0.341 0.000 1.034 11 T HN 0.317 nan 8.240 nan 0.000 0.467 12 V N 2.230 122.222 119.914 0.129 0.000 2.760 12 V HA 0.847 4.957 4.120 -0.016 0.000 0.309 12 V C -0.740 175.429 176.094 0.126 0.000 1.077 12 V CA -0.133 62.225 62.300 0.096 0.000 0.910 12 V CB 2.142 33.981 31.823 0.026 0.000 1.008 12 V HN 1.474 nan 8.190 nan 0.000 0.424 13 S N 5.692 121.480 115.700 0.146 0.000 2.599 13 S HA 0.868 5.328 4.470 -0.016 0.000 0.287 13 S C -1.711 173.033 174.600 0.241 0.000 1.105 13 S CA -0.615 57.696 58.200 0.185 0.000 0.899 13 S CB 2.261 65.584 63.200 0.205 0.000 1.100 13 S HN 1.161 nan 8.310 nan 0.000 0.482 14 W N 2.762 124.075 121.300 0.021 0.000 3.326 14 W HA 0.423 5.074 4.660 -0.016 0.000 0.333 14 W C -1.457 175.047 176.519 -0.025 0.000 1.108 14 W CA -1.175 56.176 57.345 0.011 0.000 1.245 14 W CB 1.414 30.877 29.460 0.003 0.000 1.331 14 W HN 0.827 nan 8.180 nan 0.000 0.464 15 N N 2.914 121.726 118.700 0.188 0.000 2.508 15 N HA 0.034 4.764 4.740 -0.016 0.000 0.253 15 N C 0.819 176.187 175.510 -0.237 0.000 1.145 15 N CA 0.729 53.662 53.050 -0.196 0.000 0.973 15 N CB 0.706 38.772 38.487 -0.702 0.000 1.305 15 N HN 0.329 nan 8.380 nan 0.000 0.506 16 S N 1.120 116.601 115.700 -0.366 0.000 2.524 16 S HA 0.253 4.713 4.470 -0.016 0.000 0.216 16 S C 1.316 175.785 174.600 -0.219 0.000 0.987 16 S CA 0.238 58.054 58.200 -0.641 0.000 0.909 16 S CB -0.112 62.554 63.200 -0.890 0.000 0.781 16 S HN 0.682 nan 8.310 nan 0.000 0.521 17 G N 2.589 111.331 108.800 -0.097 0.000 2.561 17 G HA2 -0.321 3.629 3.960 -0.016 0.000 0.289 17 G HA3 -0.321 3.629 3.960 -0.016 0.000 0.289 17 G C 0.334 175.222 174.900 -0.021 0.000 1.169 17 G CA 0.429 45.570 45.100 0.068 0.000 0.980 17 G HN 0.574 nan 8.290 nan 0.000 0.550 18 H N 1.852 120.975 119.070 0.088 0.000 2.526 18 H HA 0.284 4.830 4.556 -0.017 0.000 0.274 18 H C 0.642 175.979 175.328 0.016 0.000 0.999 18 H CA 0.591 56.665 56.048 0.042 0.000 1.157 18 H CB 0.457 30.243 29.762 0.040 0.000 1.407 18 H HN 0.409 nan 8.280 nan 0.000 0.568 19 E N 2.050 122.285 120.200 0.059 0.000 2.338 19 E HA 0.046 4.386 4.350 -0.016 0.000 0.272 19 E C 0.352 176.947 176.600 -0.009 0.000 1.029 19 E CA -0.460 55.940 56.400 0.001 0.000 0.872 19 E CB 0.715 30.363 29.700 -0.087 0.000 1.015 19 E HN 0.427 nan 8.360 nan 0.000 0.417 20 R N 2.082 122.603 120.500 0.036 0.000 2.734 20 R HA 0.385 4.715 4.340 -0.016 0.000 0.266 20 R C -0.230 176.095 176.300 0.043 0.000 1.044 20 R CA -0.392 55.742 56.100 0.056 0.000 1.128 20 R CB 0.393 30.735 30.300 0.071 0.000 1.010 20 R HN 0.410 nan 8.270 nan 0.000 0.461 21 A N 3.770 126.640 122.820 0.084 0.000 2.531 21 A HA 0.211 4.521 4.320 -0.016 0.000 0.236 21 A C -1.752 175.923 177.584 0.152 0.000 1.062 21 A CA -1.089 51.035 52.037 0.145 0.000 0.760 21 A CB -0.462 18.685 19.000 0.245 0.000 0.995 21 A HN 0.744 nan 8.150 nan 0.000 0.501 22 P HA 0.135 nan 4.420 nan 0.000 0.272 22 P C 0.480 177.839 177.300 0.097 0.000 1.240 22 P CA -0.053 63.179 63.100 0.220 0.000 0.791 22 P CB 0.810 32.761 31.700 0.418 0.000 0.978 23 T N -1.102 113.492 114.554 0.068 0.000 3.037 23 T HA 0.014 4.354 4.350 -0.016 0.000 0.252 23 T C 0.820 175.504 174.700 -0.028 0.000 1.073 23 T CA -0.068 62.028 62.100 -0.007 0.000 1.091 23 T CB -0.660 68.209 68.868 0.003 0.000 0.935 23 T HN 0.534 nan 8.240 nan 0.000 0.488 24 N N 2.288 121.010 118.700 0.037 0.000 2.521 24 N HA 0.144 4.875 4.740 -0.016 0.000 0.236 24 N C 0.435 175.999 175.510 0.091 0.000 1.067 24 N CA -0.136 52.936 53.050 0.035 0.000 0.939 24 N CB 0.952 39.446 38.487 0.011 0.000 1.201 24 N HN 0.364 nan 8.380 nan 0.000 0.511 25 L N 1.335 122.534 121.223 -0.039 0.000 2.642 25 L HA 0.164 4.494 4.340 -0.016 0.000 0.233 25 L C 2.113 178.946 176.870 -0.063 0.000 1.077 25 L CA -0.021 54.749 54.840 -0.116 0.000 0.879 25 L CB 0.098 41.911 42.059 -0.409 0.000 1.151 25 L HN 0.439 nan 8.230 nan 0.000 0.495 26 E N 0.848 121.025 120.200 -0.038 0.000 2.085 26 E HA -0.298 4.042 4.350 -0.016 0.000 0.194 26 E C 1.789 178.406 176.600 0.027 0.000 0.994 26 E CA 1.583 57.973 56.400 -0.017 0.000 0.801 26 E CB 0.091 29.782 29.700 -0.015 0.000 0.743 26 E HN 0.441 nan 8.360 nan 0.000 0.453 27 E N 0.747 120.991 120.200 0.073 0.000 2.077 27 E HA -0.208 4.132 4.350 -0.016 0.000 0.193 27 E C 2.217 178.878 176.600 0.102 0.000 0.989 27 E CA 0.585 57.051 56.400 0.110 0.000 0.800 27 E CB -0.016 29.780 29.700 0.160 0.000 0.746 27 E HN 0.082 nan 8.360 nan 0.000 0.452 28 L N 0.679 121.939 121.223 0.062 0.000 2.079 28 L HA -0.153 4.177 4.340 -0.016 0.000 0.210 28 L C 1.877 178.699 176.870 -0.080 0.000 1.081 28 L CA 1.588 56.307 54.840 -0.201 0.000 0.752 28 L CB -0.069 41.794 42.059 -0.327 0.000 0.896 28 L HN 0.217 nan 8.230 nan 0.000 0.433 29 L N -1.118 120.102 121.223 -0.005 0.000 2.607 29 L HA 0.346 4.676 4.340 -0.016 0.000 0.228 29 L C 1.309 178.265 176.870 0.143 0.000 1.123 29 L CA 0.384 55.251 54.840 0.046 0.000 0.890 29 L CB -0.486 41.575 42.059 0.004 0.000 1.103 29 L HN 0.420 nan 8.230 nan 0.000 0.468 30 G N 0.842 109.692 108.800 0.083 0.000 2.182 30 G HA2 -0.264 3.686 3.960 -0.016 0.000 0.248 30 G HA3 -0.264 3.686 3.960 -0.016 0.000 0.248 30 G C 0.512 175.526 174.900 0.191 0.000 1.042 30 G CA 0.226 45.382 45.100 0.093 0.000 0.775 30 G HN 0.355 nan 8.290 nan 0.000 0.501 31 L N -0.408 120.879 121.223 0.106 0.000 2.664 31 L HA 0.169 4.499 4.340 -0.016 0.000 0.233 31 L C 2.194 179.091 176.870 0.045 0.000 1.113 31 L CA 0.804 55.688 54.840 0.073 0.000 0.896 31 L CB -0.141 41.934 42.059 0.026 0.000 1.163 31 L HN 0.489 nan 8.230 nan 0.000 0.497 32 N N -0.917 117.805 118.700 0.036 0.000 2.521 32 N HA -0.127 4.603 4.740 -0.016 0.000 0.188 32 N C 1.250 176.769 175.510 0.015 0.000 1.146 32 N CA 0.796 53.857 53.050 0.017 0.000 0.893 32 N CB 0.097 38.590 38.487 0.010 0.000 0.975 32 N HN 0.169 nan 8.380 nan 0.000 0.451 33 S N -2.072 113.644 115.700 0.026 0.000 2.593 33 S HA 0.451 4.911 4.470 -0.016 0.000 0.236 33 S C 1.255 175.871 174.600 0.027 0.000 0.991 33 S CA -0.193 58.020 58.200 0.022 0.000 0.963 33 S CB 0.262 63.474 63.200 0.020 0.000 0.865 33 S HN 0.492 nan 8.310 nan 0.000 0.488 34 G N 0.858 109.677 108.800 0.031 0.000 2.157 34 G HA2 -0.234 3.716 3.960 -0.016 0.000 0.239 34 G HA3 -0.234 3.716 3.960 -0.016 0.000 0.239 34 G C -0.242 174.679 174.900 0.036 0.000 0.982 34 G CA -0.062 45.054 45.100 0.026 0.000 0.650 34 G HN 0.591 nan 8.290 nan 0.000 0.527 35 E N 0.633 120.868 120.200 0.059 0.000 2.392 35 E HA 0.492 4.832 4.350 -0.016 0.000 0.259 35 E C 0.642 177.262 176.600 0.034 0.000 1.108 35 E CA 0.660 57.100 56.400 0.066 0.000 0.916 35 E CB 0.521 30.306 29.700 0.142 0.000 0.989 35 E HN 0.392 nan 8.360 nan 0.000 0.432 36 T N -0.133 114.427 114.554 0.010 0.000 3.410 36 T HA 0.294 4.634 4.350 -0.016 0.000 0.328 36 T C -2.502 172.193 174.700 -0.008 0.000 1.567 36 T CA -1.788 60.317 62.100 0.008 0.000 1.626 36 T CB 0.273 69.134 68.868 -0.012 0.000 0.939 36 T HN 0.172 nan 8.240 nan 0.000 0.656 37 P HA 0.265 nan 4.420 nan 0.000 0.272 37 P C 0.169 177.521 177.300 0.087 0.000 1.223 37 P CA -0.152 62.871 63.100 -0.128 0.000 0.784 37 P CB 1.136 32.494 31.700 -0.570 0.000 0.923 38 D N -0.006 120.460 120.400 0.110 0.000 2.149 38 D HA -0.005 4.625 4.640 -0.016 0.000 0.201 38 D C 0.462 176.893 176.300 0.218 0.000 0.972 38 D CA 1.350 55.473 54.000 0.205 0.000 0.835 38 D CB 0.278 41.182 40.800 0.174 0.000 0.966 38 D HN 0.124 nan 8.370 nan 0.000 0.476 39 V N 1.264 121.251 119.914 0.121 0.000 2.709 39 V HA 0.412 4.522 4.120 -0.016 0.000 0.308 39 V C -0.270 175.817 176.094 -0.011 0.000 1.062 39 V CA -0.720 61.613 62.300 0.055 0.000 0.901 39 V CB 2.768 34.606 31.823 0.025 0.000 1.003 39 V HN -0.100 nan 8.190 nan 0.000 0.425 40 I N 3.131 123.650 120.570 -0.084 0.000 2.498 40 I HA 0.813 4.973 4.170 -0.016 0.000 0.290 40 I C -0.091 175.928 176.117 -0.163 0.000 1.032 40 I CA -0.651 60.586 61.300 -0.105 0.000 1.073 40 I CB 2.128 40.009 38.000 -0.197 0.000 1.251 40 I HN 0.713 nan 8.210 nan 0.000 0.426 41 A N 6.024 128.728 122.820 -0.192 0.000 2.355 41 A HA 0.860 5.170 4.320 -0.016 0.000 0.317 41 A C -1.075 176.467 177.584 -0.071 0.000 1.094 41 A CA -0.537 51.337 52.037 -0.272 0.000 0.764 41 A CB 1.614 20.311 19.000 -0.506 0.000 1.230 41 A HN 0.413 nan 8.150 nan 0.000 0.448 42 V N 1.502 121.361 119.914 -0.091 0.000 2.444 42 V HA 0.731 4.841 4.120 -0.016 0.000 0.294 42 V C 0.225 176.274 176.094 -0.075 0.000 1.022 42 V CA -0.246 62.023 62.300 -0.052 0.000 0.850 42 V CB 1.283 33.042 31.823 -0.106 0.000 0.992 42 V HN 1.281 nan 8.190 nan 0.000 0.426 43 A N 4.783 127.604 122.820 0.001 0.000 2.355 43 A HA 0.970 5.280 4.320 -0.016 0.000 0.317 43 A C -0.639 176.955 177.584 0.018 0.000 1.094 43 A CA -0.611 51.423 52.037 -0.004 0.000 0.764 43 A CB 1.902 20.943 19.000 0.068 0.000 1.230 43 A HN 1.403 nan 8.150 nan 0.000 0.448 44 V N -0.039 119.841 119.914 -0.057 0.000 2.962 44 V HA 0.829 4.939 4.120 -0.016 0.000 0.313 44 V C -0.677 175.431 176.094 0.022 0.000 1.099 44 V CA -0.709 61.572 62.300 -0.032 0.000 0.971 44 V CB 1.444 33.174 31.823 -0.155 0.000 1.028 44 V HN 1.052 nan 8.190 nan 0.000 0.430 45 Q N 1.154 120.996 119.800 0.069 0.000 2.375 45 Q HA 0.808 5.138 4.340 -0.016 0.000 0.271 45 Q C -0.272 175.714 176.000 -0.024 0.000 1.074 45 Q CA 0.202 56.033 55.803 0.047 0.000 0.808 45 Q CB 2.197 30.901 28.738 -0.056 0.000 1.327 45 Q HN 1.471 nan 8.270 nan 0.000 0.441 46 G N 1.864 110.491 108.800 -0.288 0.000 2.485 46 G HA2 0.353 4.303 3.960 -0.016 0.000 0.182 46 G HA3 0.353 4.303 3.960 -0.016 0.000 0.182 46 G C -1.905 172.146 174.900 -1.414 0.000 1.172 46 G CA -0.653 44.000 45.100 -0.746 0.000 0.996 46 G HN 0.467 nan 8.290 nan 0.000 0.496 47 F N 0.091 119.414 119.950 -1.045 0.000 2.569 47 F HA 0.566 5.084 4.527 -0.017 0.000 0.312 47 F C 0.854 176.123 175.800 -0.885 0.000 1.109 47 F CA 0.511 57.982 58.000 -0.882 0.000 0.919 47 F CB 2.601 41.051 39.000 -0.916 0.000 1.211 47 F HN 1.513 nan 8.300 nan 0.000 0.446 48 G N 1.612 110.198 108.800 -0.358 0.000 2.143 48 G HA2 -0.343 3.607 3.960 -0.016 0.000 0.248 48 G HA3 -0.343 3.607 3.960 -0.016 0.000 0.248 48 G C 0.763 175.595 174.900 -0.114 0.000 0.991 48 G CA 0.425 45.423 45.100 -0.171 0.000 0.689 48 G HN 0.673 nan 8.290 nan 0.000 0.522 49 F N -0.047 119.876 119.950 -0.045 0.000 2.095 49 F HA -0.139 4.379 4.527 -0.016 0.000 0.298 49 F C 2.871 178.654 175.800 -0.029 0.000 1.104 49 F CA 2.053 60.024 58.000 -0.048 0.000 1.232 49 F CB -0.232 38.724 39.000 -0.075 0.000 0.987 49 F HN 0.410 nan 8.300 nan 0.000 0.475 50 Q N 0.158 120.057 119.800 0.166 0.000 2.016 50 Q HA -0.157 4.174 4.340 -0.016 0.000 0.200 50 Q C 2.112 178.149 176.000 0.062 0.000 0.978 50 Q CA 2.175 58.032 55.803 0.090 0.000 0.833 50 Q CB -0.251 28.525 28.738 0.063 0.000 0.895 50 Q HN 0.239 nan 8.270 nan 0.000 0.427 51 T N 0.798 115.382 114.554 0.049 0.000 2.665 51 T HA -0.221 4.119 4.350 -0.016 0.000 0.268 51 T C 0.464 175.191 174.700 0.045 0.000 1.035 51 T CA 1.511 63.634 62.100 0.038 0.000 1.151 51 T CB -0.461 68.426 68.868 0.030 0.000 0.862 51 T HN 0.600 nan 8.240 nan 0.000 0.438 52 D N -0.004 120.432 120.400 0.059 0.000 2.705 52 D HA -0.151 4.479 4.640 -0.016 0.000 0.240 52 D C 0.957 177.289 176.300 0.054 0.000 1.137 52 D CA 0.337 54.379 54.000 0.069 0.000 0.677 52 D CB -1.009 39.834 40.800 0.071 0.000 1.049 52 D HN 0.344 nan 8.370 nan 0.000 0.427 53 K N -0.523 119.906 120.400 0.048 0.000 2.063 53 K HA -0.133 4.177 4.320 -0.016 0.000 0.208 53 K C -0.766 175.861 176.600 0.046 0.000 1.048 53 K CA 1.569 57.882 56.287 0.043 0.000 0.928 53 K CB -0.382 32.142 32.500 0.041 0.000 0.713 53 K HN 0.379 nan 8.250 nan 0.000 0.442 54 P HA -0.082 nan 4.420 nan 0.000 0.228 54 P C -0.761 176.570 177.300 0.052 0.000 1.151 54 P CA 0.486 63.620 63.100 0.057 0.000 0.770 54 P CB 0.180 31.924 31.700 0.074 0.000 0.786 55 Q N -0.794 119.037 119.800 0.052 0.000 2.447 55 Q HA -0.247 4.083 4.340 -0.016 0.000 0.348 55 Q C 0.509 176.540 176.000 0.052 0.000 1.421 55 Q CA 0.758 56.589 55.803 0.047 0.000 0.978 55 Q CB -2.209 26.551 28.738 0.037 0.000 1.191 55 Q HN 0.434 nan 8.270 nan 0.000 0.371 56 Q N -1.355 118.484 119.800 0.065 0.000 2.350 56 Q HA 0.174 4.504 4.340 -0.016 0.000 0.225 56 Q C 1.908 177.948 176.000 0.068 0.000 0.878 56 Q CA 0.771 56.616 55.803 0.070 0.000 0.935 56 Q CB 0.275 29.064 28.738 0.085 0.000 1.099 56 Q HN 0.603 nan 8.270 nan 0.000 0.527 57 G N 1.972 110.809 108.800 0.061 0.000 2.599 57 G HA2 -0.268 3.682 3.960 -0.016 0.000 0.219 57 G HA3 -0.268 3.682 3.960 -0.016 0.000 0.219 57 G C -1.037 173.890 174.900 0.044 0.000 1.193 57 G CA 0.983 46.109 45.100 0.043 0.000 0.778 57 G HN 0.327 nan 8.290 nan 0.000 0.589 58 P HA -0.111 nan 4.420 nan 0.000 0.216 58 P C 2.162 179.494 177.300 0.053 0.000 1.154 58 P CA 2.225 65.349 63.100 0.041 0.000 0.865 58 P CB -0.215 31.505 31.700 0.034 0.000 0.789 59 A N -1.509 121.346 122.820 0.059 0.000 1.968 59 A HA -0.174 4.136 4.320 -0.016 0.000 0.217 59 A C 2.376 180.021 177.584 0.101 0.000 1.169 59 A CA 1.455 53.530 52.037 0.064 0.000 0.638 59 A CB -1.676 17.358 19.000 0.057 0.000 0.812 59 A HN 0.207 nan 8.150 nan 0.000 0.446 60 C N -1.208 118.171 119.300 0.131 0.000 2.413 60 C HA -0.094 4.356 4.460 -0.016 0.000 0.277 60 C C 2.740 177.892 174.990 0.270 0.000 1.228 60 C CA 1.227 60.389 59.018 0.241 0.000 1.731 60 C CB -1.241 26.587 27.740 0.147 0.000 2.042 60 C HN 0.464 nan 8.230 nan 0.000 0.468 61 V N 0.970 120.968 119.914 0.141 0.000 2.295 61 V HA -0.244 3.866 4.120 -0.016 0.000 0.246 61 V C 2.496 178.666 176.094 0.127 0.000 1.049 61 V CA 2.178 64.550 62.300 0.120 0.000 1.024 61 V CB -0.727 31.131 31.823 0.059 0.000 0.648 61 V HN 0.558 nan 8.190 nan 0.000 0.447 62 K N 0.176 120.629 120.400 0.089 0.000 2.032 62 K HA -0.225 4.086 4.320 -0.016 0.000 0.209 62 K C 2.029 178.659 176.600 0.051 0.000 1.048 62 K CA 2.015 58.337 56.287 0.059 0.000 0.927 62 K CB -0.155 32.368 32.500 0.039 0.000 0.712 62 K HN 0.460 nan 8.250 nan 0.000 0.441 63 N N -0.131 118.596 118.700 0.045 0.000 2.250 63 N HA -0.084 4.646 4.740 -0.016 0.000 0.181 63 N C 1.706 177.151 175.510 -0.109 0.000 1.017 63 N CA 1.044 54.064 53.050 -0.050 0.000 0.866 63 N CB -0.353 38.069 38.487 -0.109 0.000 0.985 63 N HN 0.123 nan 8.380 nan 0.000 0.429 64 F N 2.005 121.947 119.950 -0.014 0.000 2.146 64 F HA -0.059 4.467 4.527 -0.002 0.000 0.298 64 F C 2.514 178.275 175.800 -0.066 0.000 1.096 64 F CA 1.026 58.997 58.000 -0.048 0.000 1.275 64 F CB -0.090 38.919 39.000 0.016 0.000 1.008 64 F HN -0.004 nan 8.300 nan 0.000 0.480 65 Q N -0.256 119.650 119.800 0.176 0.000 2.079 65 Q HA -0.120 4.210 4.340 -0.016 0.000 0.200 65 Q C 2.370 178.395 176.000 0.042 0.000 0.974 65 Q CA 1.496 57.364 55.803 0.108 0.000 0.840 65 Q CB -0.829 27.972 28.738 0.104 0.000 0.898 65 Q HN 0.324 nan 8.270 nan 0.000 0.430 66 S N 1.696 117.408 115.700 0.020 0.000 2.359 66 S HA -0.172 4.288 4.470 -0.016 0.000 0.223 66 S C 1.967 176.551 174.600 -0.025 0.000 1.039 66 S CA 1.427 59.624 58.200 -0.006 0.000 1.042 66 S CB -0.361 62.828 63.200 -0.018 0.000 0.915 66 S HN 0.290 nan 8.310 nan 0.000 0.439 67 L N 1.169 122.357 121.223 -0.059 0.000 2.072 67 L HA 0.119 4.450 4.340 -0.016 0.000 0.205 67 L C 1.884 178.725 176.870 -0.049 0.000 1.079 67 L CA 1.606 56.401 54.840 -0.075 0.000 0.752 67 L CB -0.401 41.575 42.059 -0.139 0.000 0.906 67 L HN 0.264 nan 8.230 nan 0.000 0.436 68 L N -1.481 119.702 121.223 -0.067 0.000 2.209 68 L HA -0.049 4.281 4.340 -0.016 0.000 0.207 68 L C 2.277 179.206 176.870 0.097 0.000 1.094 68 L CA 0.990 55.805 54.840 -0.042 0.000 0.790 68 L CB -0.806 41.048 42.059 -0.342 0.000 0.932 68 L HN 0.194 nan 8.230 nan 0.000 0.447 69 T N -0.329 114.255 114.554 0.050 0.000 2.746 69 T HA -0.182 4.159 4.350 -0.016 0.000 0.267 69 T C 2.125 176.837 174.700 0.020 0.000 1.039 69 T CA 1.754 63.883 62.100 0.047 0.000 1.142 69 T CB -0.229 68.659 68.868 0.034 0.000 0.866 69 T HN 0.523 nan 8.240 nan 0.000 0.444 70 S N 1.593 117.300 115.700 0.012 0.000 2.419 70 S HA -0.112 4.348 4.470 -0.016 0.000 0.235 70 S C 1.705 176.298 174.600 -0.012 0.000 1.019 70 S CA 1.019 59.217 58.200 -0.004 0.000 0.982 70 S CB -0.387 62.809 63.200 -0.007 0.000 0.789 70 S HN 0.495 nan 8.310 nan 0.000 0.490 71 K N 0.633 121.043 120.400 0.017 0.000 2.404 71 K HA 0.330 4.640 4.320 -0.016 0.000 0.194 71 K C 1.129 177.621 176.600 -0.180 0.000 1.023 71 K CA 0.372 56.652 56.287 -0.010 0.000 1.094 71 K CB 0.095 32.678 32.500 0.138 0.000 0.841 71 K HN 0.545 nan 8.250 nan 0.000 0.523 72 G N 0.618 109.323 108.800 -0.158 0.000 2.144 72 G HA2 -0.258 3.692 3.960 -0.016 0.000 0.218 72 G HA3 -0.258 3.692 3.960 -0.016 0.000 0.218 72 G C -0.445 174.261 174.900 -0.323 0.000 0.988 72 G CA -0.467 44.485 45.100 -0.248 0.000 0.659 72 G HN 0.213 nan 8.290 nan 0.000 0.522 73 Y N 0.846 121.107 120.300 -0.066 0.000 2.301 73 Y HA 0.598 5.134 4.550 -0.023 0.000 0.325 73 Y C 1.115 177.013 175.900 -0.003 0.000 1.203 73 Y CA 0.080 58.154 58.100 -0.043 0.000 1.255 73 Y CB 1.501 39.919 38.460 -0.070 0.000 1.232 73 Y HN 0.041 nan 8.280 nan 0.000 0.501 74 T N 3.360 118.011 114.554 0.163 0.000 2.824 74 T HA 0.204 4.544 4.350 -0.016 0.000 0.280 74 T C -0.545 174.232 174.700 0.128 0.000 0.995 74 T CA -1.074 61.083 62.100 0.095 0.000 1.009 74 T CB 0.689 69.553 68.868 -0.008 0.000 0.955 74 T HN 0.402 nan 8.240 nan 0.000 0.452 75 K N 4.416 124.872 120.400 0.094 0.000 2.292 75 K HA 0.248 4.559 4.320 -0.016 0.000 0.290 75 K C 0.931 177.399 176.600 -0.219 0.000 1.083 75 K CA -0.310 55.892 56.287 -0.142 0.000 0.918 75 K CB 0.109 32.518 32.500 -0.151 0.000 1.089 75 K HN 0.565 nan 8.250 nan 0.000 0.473 76 L N 2.568 123.602 121.223 -0.314 0.000 2.056 76 L HA -0.057 4.273 4.340 -0.016 0.000 0.207 76 L C 0.577 177.306 176.870 -0.234 0.000 1.078 76 L CA 1.058 55.725 54.840 -0.287 0.000 0.749 76 L CB -0.202 41.602 42.059 -0.425 0.000 0.901 76 L HN 0.559 nan 8.230 nan 0.000 0.433 77 K N -0.432 119.792 120.400 -0.294 0.000 2.572 77 K HA 0.256 4.566 4.320 -0.016 0.000 0.263 77 K C -1.415 175.004 176.600 -0.302 0.000 0.932 77 K CA -0.429 55.719 56.287 -0.231 0.000 0.838 77 K CB 1.245 33.653 32.500 -0.154 0.000 1.366 77 K HN -0.092 nan 8.250 nan 0.000 0.425 78 N N 2.098 120.650 118.700 -0.247 0.000 2.321 78 N HA 0.516 5.247 4.740 -0.016 0.000 0.299 78 N C -1.431 173.974 175.510 -0.174 0.000 1.048 78 N CA -0.239 52.664 53.050 -0.245 0.000 0.836 78 N CB 1.638 39.980 38.487 -0.241 0.000 1.269 78 N HN 0.554 nan 8.380 nan 0.000 0.486 79 T N 3.890 118.343 114.554 -0.169 0.000 2.879 79 T HA 0.454 4.794 4.350 -0.016 0.000 0.290 79 T C -0.110 174.513 174.700 -0.129 0.000 0.993 79 T CA -0.592 61.435 62.100 -0.122 0.000 0.975 79 T CB 0.827 69.635 68.868 -0.101 0.000 0.981 79 T HN 0.527 nan 8.240 nan 0.000 0.439 80 I N 0.507 121.021 120.570 -0.094 0.000 2.689 80 I HA 0.877 5.037 4.170 -0.016 0.000 0.299 80 I C 0.079 176.196 176.117 0.000 0.000 1.059 80 I CA -0.851 60.408 61.300 -0.069 0.000 1.055 80 I CB 2.457 40.410 38.000 -0.080 0.000 1.243 80 I HN 0.666 nan 8.210 nan 0.000 0.425 81 T N -0.194 114.391 114.554 0.051 0.000 2.762 81 T HA 0.403 4.743 4.350 -0.016 0.000 0.272 81 T C 0.723 175.495 174.700 0.119 0.000 0.982 81 T CA -0.461 61.677 62.100 0.064 0.000 1.013 81 T CB 1.529 70.419 68.868 0.036 0.000 1.309 81 T HN 0.640 nan 8.240 nan 0.000 0.572 82 E N 0.573 120.808 120.200 0.058 0.000 2.204 82 E HA -0.058 4.282 4.350 -0.016 0.000 0.195 82 E C 1.935 178.478 176.600 -0.095 0.000 0.990 82 E CA 1.971 58.379 56.400 0.012 0.000 0.821 82 E CB -0.255 29.446 29.700 0.001 0.000 0.750 82 E HN 0.887 nan 8.360 nan 0.000 0.477 83 T N -3.768 110.759 114.554 -0.045 0.000 3.004 83 T HA 0.346 4.686 4.350 -0.016 0.000 0.266 83 T C 0.845 175.597 174.700 0.087 0.000 0.986 83 T CA -0.244 61.739 62.100 -0.195 0.000 0.902 83 T CB 0.432 69.156 68.868 -0.240 0.000 1.118 83 T HN -0.154 nan 8.240 nan 0.000 0.522 84 M N 0.821 120.570 119.600 0.249 0.000 2.572 84 M HA 0.678 5.148 4.480 -0.016 0.000 0.299 84 M C -0.717 175.580 176.300 -0.005 0.000 1.205 84 M CA -0.904 54.485 55.300 0.148 0.000 0.876 84 M CB 2.788 35.409 32.600 0.035 0.000 1.728 84 M HN 0.232 nan 8.290 nan 0.000 0.458 85 G N 1.708 110.382 108.800 -0.209 0.000 2.701 85 G HA2 0.743 4.693 3.960 -0.016 0.000 0.300 85 G HA3 0.743 4.693 3.960 -0.016 0.000 0.300 85 G C -2.515 172.248 174.900 -0.228 0.000 1.410 85 G CA -0.398 44.500 45.100 -0.336 0.000 1.014 85 G HN 0.548 nan 8.290 nan 0.000 0.509 86 L N 1.336 122.436 121.223 -0.205 0.000 2.438 86 L HA 0.831 5.161 4.340 -0.016 0.000 0.270 86 L C -0.482 176.243 176.870 -0.241 0.000 0.972 86 L CA -0.250 54.483 54.840 -0.178 0.000 0.831 86 L CB 2.413 44.402 42.059 -0.117 0.000 1.273 86 L HN 0.504 nan 8.230 nan 0.000 0.405 87 T N 3.937 118.313 114.554 -0.297 0.000 2.861 87 T HA 0.754 5.094 4.350 -0.016 0.000 0.287 87 T C -1.109 173.299 174.700 -0.487 0.000 1.003 87 T CA -0.505 61.330 62.100 -0.442 0.000 0.977 87 T CB 1.892 70.433 68.868 -0.544 0.000 0.996 87 T HN 0.333 nan 8.240 nan 0.000 0.448 88 V N 3.401 122.962 119.914 -0.587 0.000 2.588 88 V HA 0.540 4.651 4.120 -0.016 0.000 0.304 88 V C -1.400 174.289 176.094 -0.675 0.000 1.042 88 V CA -0.937 61.022 62.300 -0.569 0.000 0.877 88 V CB 1.208 32.764 31.823 -0.444 0.000 0.996 88 V HN 0.844 nan 8.190 nan 0.000 0.425 89 Y N 2.475 122.577 120.300 -0.330 0.000 2.468 89 Y HA 0.749 5.296 4.550 -0.006 0.000 0.342 89 Y C 0.140 175.931 175.900 -0.182 0.000 1.021 89 Y CA -0.543 57.417 58.100 -0.233 0.000 1.079 89 Y CB 2.052 40.365 38.460 -0.246 0.000 1.226 89 Y HN 0.721 nan 8.280 nan 0.000 0.460 90 C N 3.744 123.092 119.300 0.081 0.000 2.888 90 C HA 0.585 5.035 4.460 -0.016 0.000 0.308 90 C C -0.702 174.366 174.990 0.130 0.000 1.213 90 C CA -1.055 58.006 59.018 0.071 0.000 1.461 90 C CB 0.299 27.914 27.740 -0.208 0.000 1.934 90 C HN 0.866 nan 8.230 nan 0.000 0.474 91 L N 4.034 125.292 121.223 0.058 0.000 2.559 91 L HA 0.075 4.405 4.340 -0.016 0.000 0.274 91 L C 1.678 178.437 176.870 -0.186 0.000 1.205 91 L CA 0.318 55.007 54.840 -0.252 0.000 0.907 91 L CB 0.519 42.339 42.059 -0.398 0.000 1.153 91 L HN 0.863 nan 8.230 nan 0.000 0.490 92 E N 3.459 123.549 120.200 -0.183 0.000 2.171 92 E HA -0.259 4.081 4.350 -0.016 0.000 0.197 92 E C 1.835 178.347 176.600 -0.147 0.000 0.997 92 E CA 2.005 58.329 56.400 -0.128 0.000 0.810 92 E CB 0.028 29.665 29.700 -0.105 0.000 0.738 92 E HN 0.631 nan 8.360 nan 0.000 0.467 93 K N -1.012 119.244 120.400 -0.241 0.000 2.360 93 K HA -0.170 4.140 4.320 -0.016 0.000 0.201 93 K C 1.233 177.743 176.600 -0.150 0.000 1.046 93 K CA 1.550 57.705 56.287 -0.221 0.000 0.945 93 K CB -0.270 32.065 32.500 -0.276 0.000 0.750 93 K HN 0.237 nan 8.250 nan 0.000 0.464 94 H N 0.477 119.541 119.070 -0.011 0.000 2.563 94 H HA 0.229 4.774 4.556 -0.017 0.000 0.264 94 H C 0.237 175.436 175.328 -0.214 0.000 0.957 94 H CA 0.023 56.035 56.048 -0.060 0.000 1.173 94 H CB 0.128 29.916 29.762 0.043 0.000 1.420 94 H HN 0.110 nan 8.280 nan 0.000 0.551 95 L N 1.927 123.134 121.223 -0.027 0.000 2.290 95 L HA 0.152 4.482 4.340 -0.016 0.000 0.284 95 L C 0.104 176.940 176.870 -0.056 0.000 1.078 95 L CA -0.358 54.452 54.840 -0.049 0.000 0.815 95 L CB 0.875 42.906 42.059 -0.048 0.000 1.162 95 L HN -0.054 nan 8.230 nan 0.000 0.435 96 D N 2.770 123.137 120.400 -0.056 0.000 2.453 96 D HA 0.075 4.705 4.640 -0.016 0.000 0.238 96 D C 0.630 176.925 176.300 -0.007 0.000 1.088 96 D CA -0.378 53.604 54.000 -0.031 0.000 0.854 96 D CB 1.557 42.336 40.800 -0.036 0.000 1.076 96 D HN 0.543 nan 8.370 nan 0.000 0.533 97 Q N 3.209 123.006 119.800 -0.005 0.000 2.234 97 Q HA -0.186 4.145 4.340 -0.016 0.000 0.206 97 Q C 0.661 176.668 176.000 0.013 0.000 0.980 97 Q CA 1.313 57.118 55.803 0.003 0.000 0.869 97 Q CB 0.202 28.939 28.738 -0.002 0.000 0.912 97 Q HN 0.379 nan 8.270 nan 0.000 0.436 98 N N -0.429 118.279 118.700 0.012 0.000 2.396 98 N HA -0.085 4.646 4.740 -0.016 0.000 0.180 98 N C 1.280 176.805 175.510 0.025 0.000 1.028 98 N CA 1.723 54.784 53.050 0.017 0.000 0.893 98 N CB 0.140 38.636 38.487 0.015 0.000 0.967 98 N HN 0.482 nan 8.380 nan 0.000 0.440 99 T N -3.163 111.409 114.554 0.030 0.000 3.043 99 T HA 0.177 4.517 4.350 -0.016 0.000 0.272 99 T C 1.587 176.326 174.700 0.066 0.000 0.990 99 T CA -0.313 61.813 62.100 0.042 0.000 0.897 99 T CB -0.112 68.779 68.868 0.039 0.000 1.111 99 T HN -0.086 nan 8.240 nan 0.000 0.529 100 L N 1.633 122.897 121.223 0.069 0.000 2.083 100 L HA 0.210 4.540 4.340 -0.016 0.000 0.209 100 L C 0.540 177.496 176.870 0.144 0.000 1.083 100 L CA 1.627 56.538 54.840 0.118 0.000 0.752 100 L CB -0.726 41.385 42.059 0.086 0.000 0.899 100 L HN 0.101 nan 8.230 nan 0.000 0.433 101 K N 1.370 121.830 120.400 0.100 0.000 3.278 101 K HA -0.252 4.058 4.320 -0.016 0.000 0.270 101 K C -0.185 176.495 176.600 0.133 0.000 0.955 101 K CA 0.717 57.063 56.287 0.098 0.000 0.723 101 K CB -2.591 29.962 32.500 0.089 0.000 1.382 101 K HN 0.559 nan 8.250 nan 0.000 0.461 102 N N 2.503 121.277 118.700 0.123 0.000 2.431 102 N HA 0.031 4.761 4.740 -0.016 0.000 0.265 102 N C -0.662 174.908 175.510 0.099 0.000 1.184 102 N CA 0.502 53.633 53.050 0.135 0.000 0.943 102 N CB 0.549 39.077 38.487 0.068 0.000 1.080 102 N HN 0.080 nan 8.380 nan 0.000 0.477 103 E N 1.794 122.066 120.200 0.120 0.000 2.331 103 E HA 0.406 4.746 4.350 -0.016 0.000 0.275 103 E C -0.956 175.690 176.600 0.075 0.000 0.895 103 E CA -0.567 55.887 56.400 0.090 0.000 0.753 103 E CB 1.868 31.634 29.700 0.109 0.000 1.216 103 E HN 0.423 nan 8.360 nan 0.000 0.434 104 T N 2.168 116.747 114.554 0.041 0.000 2.886 104 T HA 0.670 5.010 4.350 -0.016 0.000 0.292 104 T C -0.017 174.690 174.700 0.011 0.000 1.012 104 T CA -0.622 61.483 62.100 0.009 0.000 0.982 104 T CB 0.813 69.672 68.868 -0.016 0.000 1.018 104 T HN 0.452 nan 8.240 nan 0.000 0.451 105 I N 0.286 120.855 120.570 -0.002 0.000 2.693 105 I HA 0.770 4.930 4.170 -0.016 0.000 0.303 105 I C -1.119 174.983 176.117 -0.026 0.000 1.025 105 I CA -1.197 60.107 61.300 0.007 0.000 1.086 105 I CB 1.590 39.623 38.000 0.055 0.000 1.268 105 I HN 0.532 nan 8.210 nan 0.000 0.440 106 I N 4.951 125.511 120.570 -0.017 0.000 2.474 106 I HA 0.520 4.681 4.170 -0.016 0.000 0.294 106 I C -0.810 175.298 176.117 -0.015 0.000 1.005 106 I CA -1.077 60.208 61.300 -0.025 0.000 1.113 106 I CB 2.160 40.149 38.000 -0.019 0.000 1.289 106 I HN 0.349 nan 8.210 nan 0.000 0.436 107 V N 4.198 124.099 119.914 -0.022 0.000 2.495 107 V HA 0.551 4.661 4.120 -0.016 0.000 0.298 107 V C -0.092 175.999 176.094 -0.006 0.000 1.031 107 V CA -0.415 61.878 62.300 -0.013 0.000 0.871 107 V CB 2.071 33.881 31.823 -0.021 0.000 0.988 107 V HN 0.880 nan 8.190 nan 0.000 0.432 108 T N 0.817 115.372 114.554 0.001 0.000 2.876 108 T HA 0.595 4.935 4.350 -0.016 0.000 0.289 108 T C 0.308 175.015 174.700 0.011 0.000 1.014 108 T CA -0.189 61.916 62.100 0.008 0.000 0.986 108 T CB 1.807 70.680 68.868 0.009 0.000 1.021 108 T HN 0.616 nan 8.240 nan 0.000 0.458 109 V N -1.920 118.004 119.914 0.017 0.000 3.645 109 V HA 0.347 4.457 4.120 -0.016 0.000 0.275 109 V C -0.040 176.066 176.094 0.020 0.000 1.356 109 V CA 0.102 62.413 62.300 0.019 0.000 1.051 109 V CB -0.453 31.384 31.823 0.025 0.000 0.828 109 V HN 0.980 nan 8.190 nan 0.000 0.441 110 D N 0.335 120.747 120.400 0.021 0.000 2.490 110 D HA 0.207 4.837 4.640 -0.016 0.000 0.232 110 D C 0.372 176.683 176.300 0.019 0.000 1.053 110 D CA 0.175 54.187 54.000 0.021 0.000 0.914 110 D CB 1.669 42.484 40.800 0.026 0.000 1.431 110 D HN 0.153 nan 8.370 nan 0.000 0.483 111 D N -0.309 120.101 120.400 0.018 0.000 2.310 111 D HA -0.197 4.433 4.640 -0.016 0.000 0.212 111 D C 0.976 177.287 176.300 0.018 0.000 0.965 111 D CA 1.114 55.124 54.000 0.016 0.000 0.879 111 D CB -0.154 40.655 40.800 0.015 0.000 0.921 111 D HN 0.481 nan 8.370 nan 0.000 0.510 112 Q N -0.175 119.638 119.800 0.022 0.000 2.360 112 Q HA 0.118 4.448 4.340 -0.016 0.000 0.202 112 Q C -0.102 175.913 176.000 0.024 0.000 0.915 112 Q CA -0.069 55.749 55.803 0.024 0.000 0.943 112 Q CB 0.170 28.926 28.738 0.030 0.000 1.064 112 Q HN 0.248 nan 8.270 nan 0.000 0.511 113 K N 0.026 120.439 120.400 0.021 0.000 3.069 113 K HA -0.222 4.088 4.320 -0.016 0.000 0.267 113 K C 0.405 177.016 176.600 0.019 0.000 1.082 113 K CA 0.570 56.867 56.287 0.018 0.000 0.782 113 K CB -0.844 31.665 32.500 0.016 0.000 1.230 113 K HN 0.135 nan 8.250 nan 0.000 0.488 114 K N 0.005 120.419 120.400 0.024 0.000 2.323 114 K HA 0.082 4.392 4.320 -0.016 0.000 0.197 114 K C 0.308 176.914 176.600 0.011 0.000 1.043 114 K CA 0.440 56.739 56.287 0.019 0.000 0.997 114 K CB 0.586 33.112 32.500 0.043 0.000 0.807 114 K HN 0.097 nan 8.250 nan 0.000 0.497 115 S N -0.716 114.997 115.700 0.022 0.000 2.566 115 S HA 0.711 5.172 4.470 -0.016 0.000 0.298 115 S C 0.100 174.718 174.600 0.029 0.000 1.083 115 S CA -0.299 57.919 58.200 0.029 0.000 0.978 115 S CB 2.265 65.489 63.200 0.039 0.000 1.073 115 S HN 0.470 nan 8.310 nan 0.000 0.491 116 G N 0.515 109.338 108.800 0.039 0.000 2.286 116 G HA2 0.468 4.419 3.960 -0.016 0.000 0.118 116 G HA3 0.468 4.419 3.960 -0.016 0.000 0.118 116 G C -0.365 174.553 174.900 0.031 0.000 1.267 116 G CA 0.111 45.229 45.100 0.030 0.000 1.171 116 G HN 1.363 nan 8.290 nan 0.000 0.465 117 G N -1.222 107.572 108.800 -0.010 0.000 2.488 117 G HA2 0.655 4.605 3.960 -0.016 0.000 0.301 117 G HA3 0.655 4.605 3.960 -0.016 0.000 0.301 117 G C -1.927 172.923 174.900 -0.083 0.000 1.339 117 G CA -0.218 44.855 45.100 -0.046 0.000 0.803 117 G HN 1.096 nan 8.290 nan 0.000 0.482 118 I N -0.120 120.372 120.570 -0.130 0.000 2.582 118 I HA 0.553 4.713 4.170 -0.016 0.000 0.292 118 I C -0.749 175.247 176.117 -0.201 0.000 1.066 118 I CA -1.146 60.076 61.300 -0.130 0.000 1.053 118 I CB 2.490 40.432 38.000 -0.097 0.000 1.241 118 I HN 0.253 nan 8.210 nan 0.000 0.421 119 V N 3.772 123.564 119.914 -0.202 0.000 2.531 119 V HA 0.496 4.606 4.120 -0.016 0.000 0.301 119 V C -0.280 175.713 176.094 -0.169 0.000 1.034 119 V CA -0.429 61.699 62.300 -0.286 0.000 0.865 119 V CB 1.910 33.392 31.823 -0.568 0.000 0.995 119 V HN 0.743 nan 8.190 nan 0.000 0.424 120 T N 3.438 117.956 114.554 -0.061 0.000 2.807 120 T HA 0.645 4.985 4.350 -0.016 0.000 0.279 120 T C -0.263 174.545 174.700 0.180 0.000 0.993 120 T CA -0.359 61.777 62.100 0.059 0.000 0.970 120 T CB 1.515 70.426 68.868 0.072 0.000 0.950 120 T HN 0.682 nan 8.240 nan 0.000 0.441 121 S N 2.378 118.196 115.700 0.198 0.000 2.570 121 S HA 0.933 5.393 4.470 -0.016 0.000 0.286 121 S C -1.219 173.600 174.600 0.365 0.000 1.099 121 S CA -0.877 57.462 58.200 0.232 0.000 0.913 121 S CB 1.264 64.547 63.200 0.139 0.000 1.085 121 S HN 0.739 nan 8.310 nan 0.000 0.480 122 F N -1.621 118.463 119.950 0.222 0.000 2.744 122 F HA 0.718 5.236 4.527 -0.016 0.000 0.311 122 F C -1.210 174.741 175.800 0.253 0.000 1.144 122 F CA -0.739 57.369 58.000 0.181 0.000 0.938 122 F CB 0.954 40.027 39.000 0.121 0.000 1.292 122 F HN 0.372 nan 8.300 nan 0.000 0.444 123 T N 3.421 118.158 114.554 0.305 0.000 2.824 123 T HA 0.763 5.103 4.350 -0.016 0.000 0.282 123 T C -0.707 174.162 174.700 0.282 0.000 0.993 123 T CA -0.535 61.700 62.100 0.226 0.000 0.967 123 T CB 1.298 70.254 68.868 0.147 0.000 0.960 123 T HN 0.784 nan 8.240 nan 0.000 0.441 124 I N -0.087 120.662 120.570 0.298 0.000 2.582 124 I HA 0.520 4.680 4.170 -0.016 0.000 0.292 124 I C -0.739 175.498 176.117 0.200 0.000 1.066 124 I CA -1.450 59.925 61.300 0.125 0.000 1.053 124 I CB 1.392 39.449 38.000 0.094 0.000 1.241 124 I HN 0.744 nan 8.210 nan 0.000 0.421 125 Y N 3.528 123.933 120.300 0.174 0.000 3.589 125 Y HA -0.302 4.237 4.550 -0.018 0.000 0.218 125 Y C 1.100 177.075 175.900 0.124 0.000 1.234 125 Y CA 0.985 59.167 58.100 0.138 0.000 1.576 125 Y CB -1.984 36.555 38.460 0.133 0.000 1.487 125 Y HN 1.040 nan 8.280 nan 0.000 0.616 126 N N -1.057 117.757 118.700 0.190 0.000 2.741 126 N HA -0.203 4.527 4.740 -0.016 0.000 0.251 126 N C -1.007 174.570 175.510 0.111 0.000 1.112 126 N CA 1.598 54.725 53.050 0.129 0.000 0.750 126 N CB -0.142 38.407 38.487 0.104 0.000 1.119 126 N HN 0.378 nan 8.380 nan 0.000 0.561 127 K N 0.564 121.068 120.400 0.173 0.000 2.270 127 K HA 0.394 4.704 4.320 -0.016 0.000 0.255 127 K C -0.094 176.565 176.600 0.097 0.000 0.936 127 K CA -0.615 55.729 56.287 0.095 0.000 0.809 127 K CB 1.767 34.407 32.500 0.233 0.000 1.131 127 K HN 0.208 nan 8.250 nan 0.000 0.427 128 R N 2.271 122.722 120.500 -0.081 0.000 2.229 128 R HA 0.348 4.679 4.340 -0.016 0.000 0.328 128 R C -0.963 175.227 176.300 -0.183 0.000 1.009 128 R CA -0.261 55.802 56.100 -0.061 0.000 0.864 128 R CB 0.292 30.560 30.300 -0.054 0.000 1.085 128 R HN 0.320 nan 8.270 nan 0.000 0.453 129 F N 1.620 121.409 119.950 -0.268 0.000 2.422 129 F HA 0.442 4.960 4.527 -0.015 0.000 0.333 129 F C 0.204 175.855 175.800 -0.249 0.000 1.095 129 F CA -0.150 57.677 58.000 -0.289 0.000 1.038 129 F CB 2.231 40.882 39.000 -0.582 0.000 1.156 129 F HN 0.391 nan 8.300 nan 0.000 0.483 130 S N 2.848 118.511 115.700 -0.062 0.000 2.557 130 S HA 0.663 5.123 4.470 -0.016 0.000 0.291 130 S C -1.407 173.072 174.600 -0.202 0.000 1.116 130 S CA -0.602 57.562 58.200 -0.059 0.000 0.992 130 S CB 0.965 64.091 63.200 -0.123 0.000 1.028 130 S HN 0.312 nan 8.310 nan 0.000 0.484 131 F N 1.429 121.449 119.950 0.117 0.000 2.477 131 F HA 0.505 5.023 4.527 -0.015 0.000 0.335 131 F C 0.635 176.384 175.800 -0.085 0.000 1.130 131 F CA -0.444 57.633 58.000 0.128 0.000 0.948 131 F CB 2.033 41.130 39.000 0.162 0.000 1.154 131 F HN 0.321 nan 8.300 nan 0.000 0.439 132 T N 1.581 116.097 114.554 -0.063 0.000 2.856 132 T HA 0.545 4.885 4.350 -0.016 0.000 0.283 132 T C -0.415 174.088 174.700 -0.328 0.000 1.008 132 T CA -0.584 61.259 62.100 -0.430 0.000 0.997 132 T CB 1.944 70.148 68.868 -1.107 0.000 0.992 132 T HN 0.584 nan 8.240 nan 0.000 0.454 133 T N 1.333 115.729 114.554 -0.263 0.000 2.916 133 T HA 0.802 5.142 4.350 -0.016 0.000 0.292 133 T C -1.057 173.621 174.700 -0.038 0.000 1.055 133 T CA -0.491 61.567 62.100 -0.070 0.000 1.009 133 T CB 1.126 70.008 68.868 0.024 0.000 1.118 133 T HN 0.813 nan 8.240 nan 0.000 0.497 134 S N 2.527 118.340 115.700 0.187 0.000 2.596 134 S HA 0.839 5.299 4.470 -0.016 0.000 0.270 134 S C -1.570 173.146 174.600 0.195 0.000 1.155 134 S CA -1.055 57.277 58.200 0.221 0.000 0.827 134 S CB 2.106 65.581 63.200 0.458 0.000 1.130 134 S HN 0.754 nan 8.310 nan 0.000 0.467 135 R N 0.705 121.291 120.500 0.144 0.000 2.515 135 R HA 0.631 4.961 4.340 -0.016 0.000 0.278 135 R C -2.209 174.144 176.300 0.089 0.000 1.107 135 R CA -0.396 55.759 56.100 0.092 0.000 0.945 135 R CB 1.749 32.065 30.300 0.026 0.000 1.219 135 R HN 0.907 nan 8.270 nan 0.000 0.434 136 M N 2.087 121.743 119.600 0.093 0.000 2.501 136 M HA 0.434 4.904 4.480 -0.016 0.000 0.293 136 M C -0.944 175.394 176.300 0.065 0.000 1.192 136 M CA -0.310 55.039 55.300 0.081 0.000 0.886 136 M CB 2.202 34.864 32.600 0.104 0.000 1.710 136 M HN 0.588 nan 8.290 nan 0.000 0.457 137 S N 1.314 117.047 115.700 0.055 0.000 2.616 137 S HA 0.422 4.882 4.470 -0.016 0.000 0.277 137 S C 0.211 174.833 174.600 0.038 0.000 1.234 137 S CA -0.555 57.680 58.200 0.057 0.000 1.028 137 S CB 0.918 64.156 63.200 0.063 0.000 0.988 137 S HN 0.720 nan 8.310 nan 0.000 0.522 138 D N 1.052 121.475 120.400 0.039 0.000 2.182 138 D HA -0.076 4.554 4.640 -0.016 0.000 0.201 138 D C 1.441 177.744 176.300 0.005 0.000 0.986 138 D CA 1.448 55.457 54.000 0.014 0.000 0.847 138 D CB -0.012 40.807 40.800 0.031 0.000 0.942 138 D HN 0.812 nan 8.370 nan 0.000 0.467 139 E N 0.039 120.252 120.200 0.021 0.000 2.447 139 E HA 0.004 4.344 4.350 -0.016 0.000 0.195 139 E C -0.095 176.514 176.600 0.014 0.000 1.028 139 E CA -0.181 56.230 56.400 0.017 0.000 0.876 139 E CB 0.390 30.105 29.700 0.026 0.000 0.885 139 E HN 0.190 nan 8.360 nan 0.000 0.500 140 D N 1.198 121.608 120.400 0.016 0.000 2.443 140 D HA 0.015 4.645 4.640 -0.016 0.000 0.239 140 D C -0.199 176.107 176.300 0.010 0.000 1.136 140 D CA 0.159 54.169 54.000 0.018 0.000 0.879 140 D CB 1.244 42.059 40.800 0.025 0.000 1.195 140 D HN -0.214 nan 8.370 nan 0.000 0.443 141 V N 2.380 122.302 119.914 0.013 0.000 2.686 141 V HA 0.409 4.519 4.120 -0.016 0.000 0.295 141 V C 0.789 176.893 176.094 0.018 0.000 1.055 141 V CA 0.063 62.370 62.300 0.013 0.000 1.050 141 V CB 1.256 33.087 31.823 0.013 0.000 0.984 141 V HN 0.812 nan 8.190 nan 0.000 0.482 142 T N -0.546 114.019 114.554 0.020 0.000 2.843 142 T HA 0.294 4.634 4.350 -0.016 0.000 0.302 142 T C 0.851 175.570 174.700 0.032 0.000 1.232 142 T CA 0.014 62.131 62.100 0.029 0.000 1.009 142 T CB 1.549 70.437 68.868 0.033 0.000 1.254 142 T HN 0.667 nan 8.240 nan 0.000 0.504 143 S N 0.070 115.793 115.700 0.039 0.000 2.442 143 S HA -0.137 4.323 4.470 -0.016 0.000 0.236 143 S C 1.802 176.435 174.600 0.054 0.000 1.007 143 S CA 1.562 59.788 58.200 0.042 0.000 0.965 143 S CB -1.254 61.972 63.200 0.043 0.000 0.773 143 S HN 1.136 nan 8.310 nan 0.000 0.504 144 T N -1.567 113.026 114.554 0.066 0.000 3.065 144 T HA 0.213 4.553 4.350 -0.016 0.000 0.252 144 T C 0.795 175.524 174.700 0.049 0.000 1.099 144 T CA 0.382 62.526 62.100 0.073 0.000 1.063 144 T CB -0.935 68.000 68.868 0.111 0.000 0.948 144 T HN 0.583 nan 8.240 nan 0.000 0.506 145 N N 1.667 120.387 118.700 0.033 0.000 2.693 145 N HA -0.200 4.530 4.740 -0.016 0.000 0.249 145 N C -0.283 175.227 175.510 -0.001 0.000 1.119 145 N CA 0.859 53.918 53.050 0.016 0.000 0.717 145 N CB -1.034 37.463 38.487 0.017 0.000 1.071 145 N HN 0.859 nan 8.380 nan 0.000 0.555 146 T N -2.945 111.604 114.554 -0.009 0.000 2.888 146 T HA 0.426 4.767 4.350 -0.016 0.000 0.288 146 T C 0.946 175.548 174.700 -0.163 0.000 1.063 146 T CA -0.395 61.644 62.100 -0.102 0.000 1.010 146 T CB 1.717 70.555 68.868 -0.049 0.000 1.214 146 T HN 0.248 nan 8.240 nan 0.000 0.533 147 K N -0.469 119.701 120.400 -0.384 0.000 2.444 147 K HA 0.132 4.442 4.320 -0.016 0.000 0.193 147 K C -0.524 175.959 176.600 -0.195 0.000 1.024 147 K CA -0.320 55.801 56.287 -0.276 0.000 1.077 147 K CB -0.315 32.016 32.500 -0.281 0.000 0.833 147 K HN 0.645 nan 8.250 nan 0.000 0.517 148 Y N 1.158 121.519 120.300 0.101 0.000 2.336 148 Y HA 0.244 4.784 4.550 -0.017 0.000 0.331 148 Y C 0.895 176.896 175.900 0.170 0.000 1.211 148 Y CA -1.051 57.137 58.100 0.148 0.000 1.346 148 Y CB 0.952 39.520 38.460 0.181 0.000 1.271 148 Y HN 0.041 nan 8.280 nan 0.000 0.538 149 A N 3.856 126.909 122.820 0.388 0.000 3.077 149 A HA 0.163 4.473 4.320 -0.016 0.000 0.255 149 A C -1.138 176.674 177.584 0.380 0.000 1.728 149 A CA 0.001 52.236 52.037 0.329 0.000 1.383 149 A CB -1.293 17.892 19.000 0.309 0.000 1.097 149 A HN 0.669 nan 8.150 nan 0.000 0.634 150 Y N 0.455 120.787 120.300 0.055 0.000 2.446 150 Y HA 0.580 5.120 4.550 -0.017 0.000 0.345 150 Y C -0.764 175.136 175.900 0.001 0.000 0.984 150 Y CA -1.101 56.877 58.100 -0.204 0.000 1.058 150 Y CB 1.488 39.470 38.460 -0.797 0.000 1.220 150 Y HN 0.470 nan 8.280 nan 0.000 0.455 151 D N 2.402 122.491 120.400 -0.519 0.000 2.859 151 D HA 0.113 4.743 4.640 -0.016 0.000 0.223 151 D C 0.363 176.295 176.300 -0.613 0.000 1.218 151 D CA -0.024 53.758 54.000 -0.364 0.000 0.850 151 D CB 2.472 43.202 40.800 -0.116 0.000 1.656 151 D HN 0.735 nan 8.370 nan 0.000 0.484 152 T N 0.709 115.089 114.554 -0.290 0.000 2.915 152 T HA -0.069 4.271 4.350 -0.016 0.000 0.269 152 T C 1.596 176.262 174.700 -0.057 0.000 1.071 152 T CA 0.724 62.749 62.100 -0.125 0.000 1.132 152 T CB -0.033 68.873 68.868 0.063 0.000 0.878 152 T HN 0.367 nan 8.240 nan 0.000 0.479 153 R N 0.612 121.078 120.500 -0.056 0.000 2.237 153 R HA 0.203 4.533 4.340 -0.016 0.000 0.219 153 R C 1.820 178.147 176.300 0.044 0.000 1.080 153 R CA 0.730 56.831 56.100 0.001 0.000 0.995 153 R CB -0.443 29.855 30.300 -0.004 0.000 0.875 153 R HN 0.427 nan 8.270 nan 0.000 0.462 154 L N -0.092 121.093 121.223 -0.064 0.000 2.592 154 L HA 0.105 4.436 4.340 -0.016 0.000 0.227 154 L C 0.308 177.090 176.870 -0.146 0.000 1.127 154 L CA -0.004 54.715 54.840 -0.202 0.000 0.884 154 L CB 0.185 41.993 42.059 -0.418 0.000 1.065 154 L HN -0.028 nan 8.230 nan 0.000 0.457 155 D N -0.720 119.775 120.400 0.158 0.000 2.473 155 D HA 0.065 4.695 4.640 -0.016 0.000 0.226 155 D C 0.183 176.758 176.300 0.458 0.000 1.089 155 D CA -0.489 53.780 54.000 0.448 0.000 0.883 155 D CB 0.707 41.821 40.800 0.523 0.000 1.029 155 D HN -0.031 nan 8.370 nan 0.000 0.517 156 Y N 1.198 121.603 120.300 0.175 0.000 2.502 156 Y HA -0.014 4.527 4.550 -0.015 0.000 0.295 156 Y C 2.324 178.238 175.900 0.023 0.000 1.193 156 Y CA 0.129 58.267 58.100 0.063 0.000 1.295 156 Y CB -0.237 38.233 38.460 0.016 0.000 1.059 156 Y HN 0.366 nan 8.280 nan 0.000 0.514 157 S N -1.163 114.650 115.700 0.189 0.000 2.501 157 S HA 0.028 4.489 4.470 -0.016 0.000 0.220 157 S C 1.056 175.670 174.600 0.023 0.000 0.997 157 S CA 0.083 58.286 58.200 0.006 0.000 0.919 157 S CB -0.069 63.047 63.200 -0.139 0.000 0.778 157 S HN 0.265 nan 8.310 nan 0.000 0.523 158 K N 1.326 121.781 120.400 0.091 0.000 3.109 158 K HA 0.351 4.661 4.320 -0.016 0.000 0.214 158 K C -0.488 176.109 176.600 -0.005 0.000 1.196 158 K CA -0.123 56.200 56.287 0.059 0.000 1.115 158 K CB 0.486 33.062 32.500 0.128 0.000 1.103 158 K HN 0.251 nan 8.250 nan 0.000 0.467 159 K N 0.238 120.603 120.400 -0.058 0.000 2.295 159 K HA 0.183 4.493 4.320 -0.016 0.000 0.239 159 K C 0.066 176.610 176.600 -0.094 0.000 0.991 159 K CA -0.768 55.446 56.287 -0.123 0.000 0.845 159 K CB 1.479 33.840 32.500 -0.231 0.000 1.197 159 K HN -0.051 nan 8.250 nan 0.000 0.441 160 D N 0.626 120.969 120.400 -0.095 0.000 2.144 160 D HA -0.137 4.493 4.640 -0.016 0.000 0.199 160 D C 0.013 176.267 176.300 -0.078 0.000 0.984 160 D CA 1.619 55.574 54.000 -0.074 0.000 0.834 160 D CB 0.183 40.943 40.800 -0.066 0.000 0.955 160 D HN 0.380 nan 8.370 nan 0.000 0.465 161 D N 0.465 120.809 120.400 -0.093 0.000 2.434 161 D HA 0.178 4.808 4.640 -0.016 0.000 0.275 161 D C -2.483 173.755 176.300 -0.104 0.000 1.172 161 D CA -1.958 51.988 54.000 -0.090 0.000 0.916 161 D CB 1.108 41.861 40.800 -0.079 0.000 1.041 161 D HN -0.029 nan 8.370 nan 0.000 0.501 162 P HA 0.186 nan 4.420 nan 0.000 0.274 162 P C -0.059 177.165 177.300 -0.128 0.000 1.231 162 P CA -0.443 62.592 63.100 -0.109 0.000 0.790 162 P CB 1.012 32.643 31.700 -0.116 0.000 0.951 163 S N 0.669 116.306 115.700 -0.105 0.000 2.584 163 S HA 0.021 4.481 4.470 -0.016 0.000 0.270 163 S C 1.198 175.606 174.600 -0.321 0.000 1.346 163 S CA -0.378 57.728 58.200 -0.158 0.000 1.018 163 S CB 0.164 63.312 63.200 -0.087 0.000 0.899 163 S HN 0.469 nan 8.310 nan 0.000 0.542 164 D N 0.095 120.213 120.400 -0.470 0.000 2.137 164 D HA 0.035 4.665 4.640 -0.016 0.000 0.202 164 D C -0.292 175.352 176.300 -1.093 0.000 0.970 164 D CA 1.304 54.810 54.000 -0.823 0.000 0.837 164 D CB 0.137 40.288 40.800 -1.082 0.000 0.981 164 D HN 0.413 nan 8.370 nan 0.000 0.475 165 F N 0.496 120.111 119.950 -0.558 0.000 2.507 165 F HA 0.421 4.940 4.527 -0.014 0.000 0.328 165 F C -0.568 174.842 175.800 -0.648 0.000 1.136 165 F CA -1.047 56.556 58.000 -0.661 0.000 0.930 165 F CB 1.592 40.090 39.000 -0.836 0.000 1.166 165 F HN -0.349 nan 8.300 nan 0.000 0.436 166 L N 3.980 124.809 121.223 -0.656 0.000 2.386 166 L HA 0.651 4.981 4.340 -0.016 0.000 0.271 166 L C -1.152 175.261 176.870 -0.763 0.000 0.993 166 L CA -0.433 54.092 54.840 -0.526 0.000 0.819 166 L CB 1.736 43.592 42.059 -0.338 0.000 1.294 166 L HN 0.409 nan 8.230 nan 0.000 0.414 167 F N 1.413 121.367 119.950 0.006 0.000 2.565 167 F HA 0.552 5.072 4.527 -0.012 0.000 0.313 167 F C -0.884 175.121 175.800 0.341 0.000 1.091 167 F CA -0.529 57.579 58.000 0.180 0.000 0.915 167 F CB 2.259 41.212 39.000 -0.080 0.000 1.208 167 F HN 0.380 nan 8.300 nan 0.000 0.453 168 W N 6.691 128.189 121.300 0.329 0.000 2.647 168 W HA 0.707 5.356 4.660 -0.018 0.000 0.328 168 W C -1.772 174.849 176.519 0.170 0.000 1.018 168 W CA -1.760 55.643 57.345 0.097 0.000 1.245 168 W CB 1.587 30.852 29.460 -0.325 0.000 1.356 168 W HN 0.531 nan 8.180 nan 0.000 0.443 169 I N 4.367 125.254 120.570 0.528 0.000 2.582 169 I HA 0.995 5.155 4.170 -0.016 0.000 0.292 169 I C 0.142 176.467 176.117 0.346 0.000 1.066 169 I CA -0.775 60.774 61.300 0.415 0.000 1.053 169 I CB 1.897 40.120 38.000 0.371 0.000 1.241 169 I HN 0.562 nan 8.210 nan 0.000 0.421 170 G N 3.538 112.516 108.800 0.296 0.000 2.369 170 G HA2 0.048 3.998 3.960 -0.016 0.000 0.295 170 G HA3 0.048 3.998 3.960 -0.016 0.000 0.295 170 G C -2.127 172.893 174.900 0.200 0.000 1.298 170 G CA -0.763 44.475 45.100 0.229 0.000 0.940 170 G HN 0.870 nan 8.290 nan 0.000 0.536 171 D N 0.549 121.038 120.400 0.147 0.000 2.365 171 D HA 0.366 4.996 4.640 -0.016 0.000 0.237 171 D C 1.674 178.054 176.300 0.134 0.000 1.190 171 D CA -0.439 53.630 54.000 0.116 0.000 0.867 171 D CB 0.638 41.458 40.800 0.033 0.000 1.050 171 D HN 0.354 nan 8.370 nan 0.000 0.491 172 L N 3.354 124.647 121.223 0.117 0.000 2.610 172 L HA 0.018 4.348 4.340 -0.016 0.000 0.232 172 L C 0.957 177.948 176.870 0.202 0.000 1.149 172 L CA -0.077 54.837 54.840 0.122 0.000 0.872 172 L CB -0.637 41.361 42.059 -0.102 0.000 0.992 172 L HN 0.492 nan 8.230 nan 0.000 0.447 173 N N -0.403 118.399 118.700 0.170 0.000 2.741 173 N HA -0.167 4.563 4.740 -0.016 0.000 0.250 173 N C -0.550 175.132 175.510 0.285 0.000 1.115 173 N CA 0.391 53.552 53.050 0.185 0.000 0.724 173 N CB -1.166 37.415 38.487 0.158 0.000 1.090 173 N HN 0.051 nan 8.380 nan 0.000 0.558 174 V N 1.169 121.232 119.914 0.248 0.000 2.465 174 V HA 0.559 4.669 4.120 -0.016 0.000 0.279 174 V C 0.736 176.956 176.094 0.209 0.000 1.045 174 V CA -0.258 62.185 62.300 0.239 0.000 0.938 174 V CB 1.601 33.444 31.823 0.034 0.000 0.986 174 V HN 0.120 nan 8.190 nan 0.000 0.467 175 R N 2.789 123.428 120.500 0.232 0.000 2.922 175 R HA 0.635 4.965 4.340 -0.016 0.000 0.256 175 R C -1.296 175.134 176.300 0.216 0.000 1.138 175 R CA -0.913 55.311 56.100 0.206 0.000 0.995 175 R CB 1.906 32.311 30.300 0.176 0.000 1.226 175 R HN 0.381 nan 8.270 nan 0.000 0.481 176 V N 1.562 121.592 119.914 0.195 0.000 2.385 176 V HA 0.140 4.250 4.120 -0.016 0.000 0.269 176 V C 0.536 176.722 176.094 0.154 0.000 1.043 176 V CA -0.214 62.210 62.300 0.206 0.000 0.906 176 V CB 1.028 32.945 31.823 0.157 0.000 0.995 176 V HN 0.618 nan 8.190 nan 0.000 0.467 177 E N 3.741 124.060 120.200 0.199 0.000 2.127 177 E HA 0.384 4.724 4.350 -0.016 0.000 0.262 177 E C -0.101 176.552 176.600 0.089 0.000 1.144 177 E CA 0.012 56.503 56.400 0.151 0.000 1.144 177 E CB 0.428 30.238 29.700 0.184 0.000 1.297 177 E HN 0.784 nan 8.360 nan 0.000 0.469 178 T N 1.626 116.153 114.554 -0.046 0.000 2.731 178 T HA 0.244 4.584 4.350 -0.016 0.000 0.300 178 T C -1.166 173.457 174.700 -0.128 0.000 1.283 178 T CA -0.883 61.097 62.100 -0.200 0.000 1.005 178 T CB 0.754 69.260 68.868 -0.604 0.000 1.420 178 T HN 0.547 nan 8.240 nan 0.000 0.503 179 N N 0.889 119.511 118.700 -0.129 0.000 2.424 179 N HA 0.542 5.272 4.740 -0.016 0.000 0.257 179 N C 1.268 176.722 175.510 -0.093 0.000 1.250 179 N CA 0.099 53.097 53.050 -0.086 0.000 0.946 179 N CB 0.708 39.152 38.487 -0.071 0.000 1.175 179 N HN 0.643 nan 8.380 nan 0.000 0.477 180 A N 0.483 123.250 122.820 -0.089 0.000 1.930 180 A HA -0.128 4.182 4.320 -0.016 0.000 0.217 180 A C 1.915 179.433 177.584 -0.112 0.000 1.175 180 A CA 1.725 53.692 52.037 -0.118 0.000 0.627 180 A CB -1.415 17.519 19.000 -0.110 0.000 0.815 180 A HN 0.823 nan 8.150 nan 0.000 0.443 181 T N -1.254 113.259 114.554 -0.068 0.000 2.708 181 T HA -0.161 4.179 4.350 -0.016 0.000 0.266 181 T C 1.925 176.610 174.700 -0.026 0.000 1.037 181 T CA 1.811 63.883 62.100 -0.046 0.000 1.146 181 T CB -0.460 68.395 68.868 -0.021 0.000 0.865 181 T HN 0.733 nan 8.240 nan 0.000 0.435 182 H N 1.654 120.644 119.070 -0.134 0.000 2.326 182 H HA 0.176 4.723 4.556 -0.016 0.000 0.301 182 H C 2.280 177.517 175.328 -0.151 0.000 1.081 182 H CA 1.468 57.430 56.048 -0.143 0.000 1.334 182 H CB -0.679 28.964 29.762 -0.199 0.000 1.385 182 H HN 0.303 nan 8.280 nan 0.000 0.504 183 A N 0.598 123.278 122.820 -0.233 0.000 1.883 183 A HA -0.205 4.106 4.320 -0.016 0.000 0.217 183 A C 2.297 179.704 177.584 -0.294 0.000 1.186 183 A CA 2.105 53.967 52.037 -0.291 0.000 0.624 183 A CB -0.539 18.305 19.000 -0.259 0.000 0.822 183 A HN 0.400 nan 8.150 nan 0.000 0.444 184 K N 0.149 120.394 120.400 -0.258 0.000 2.097 184 K HA -0.074 4.236 4.320 -0.016 0.000 0.206 184 K C 2.264 178.767 176.600 -0.161 0.000 1.049 184 K CA 1.720 57.862 56.287 -0.242 0.000 0.933 184 K CB -0.558 31.827 32.500 -0.191 0.000 0.717 184 K HN 0.356 nan 8.250 nan 0.000 0.442 185 S N -0.132 115.485 115.700 -0.139 0.000 2.368 185 S HA -0.071 4.389 4.470 -0.016 0.000 0.225 185 S C 1.807 176.339 174.600 -0.114 0.000 1.030 185 S CA 1.298 59.439 58.200 -0.097 0.000 0.999 185 S CB -0.282 62.882 63.200 -0.060 0.000 0.844 185 S HN 0.377 nan 8.310 nan 0.000 0.459 186 L N 0.906 122.013 121.223 -0.193 0.000 2.083 186 L HA -0.058 4.272 4.340 -0.016 0.000 0.209 186 L C 2.473 179.301 176.870 -0.070 0.000 1.083 186 L CA 0.847 55.606 54.840 -0.136 0.000 0.752 186 L CB -0.599 41.351 42.059 -0.180 0.000 0.899 186 L HN 0.223 nan 8.230 nan 0.000 0.433 187 V N -0.141 119.708 119.914 -0.109 0.000 2.287 187 V HA -0.311 3.799 4.120 -0.016 0.000 0.248 187 V C 2.083 178.175 176.094 -0.004 0.000 1.053 187 V CA 2.017 64.278 62.300 -0.066 0.000 1.027 187 V CB -0.516 31.207 31.823 -0.166 0.000 0.646 187 V HN 0.436 nan 8.190 nan 0.000 0.447 188 D N -0.345 120.044 120.400 -0.019 0.000 2.178 188 D HA -0.164 4.467 4.640 -0.016 0.000 0.201 188 D C 2.226 178.536 176.300 0.017 0.000 0.980 188 D CA 1.073 55.079 54.000 0.011 0.000 0.842 188 D CB -0.218 40.582 40.800 -0.001 0.000 0.948 188 D HN 0.546 nan 8.370 nan 0.000 0.472 189 Q N -0.114 119.690 119.800 0.006 0.000 2.444 189 Q HA 0.020 4.350 4.340 -0.016 0.000 0.206 189 Q C 0.098 176.115 176.000 0.029 0.000 0.948 189 Q CA -0.108 55.705 55.803 0.016 0.000 0.946 189 Q CB 0.086 28.830 28.738 0.009 0.000 1.027 189 Q HN 0.088 nan 8.270 nan 0.000 0.513 190 N N 1.349 120.072 118.700 0.039 0.000 2.725 190 N HA -0.191 4.540 4.740 -0.016 0.000 0.249 190 N C -1.006 174.539 175.510 0.059 0.000 1.103 190 N CA 0.370 53.455 53.050 0.060 0.000 0.707 190 N CB -1.128 37.396 38.487 0.062 0.000 1.043 190 N HN 0.179 nan 8.380 nan 0.000 0.553 191 N N 1.024 119.754 118.700 0.049 0.000 3.034 191 N HA 0.134 4.864 4.740 -0.016 0.000 0.265 191 N C 1.205 176.766 175.510 0.085 0.000 1.166 191 N CA -0.409 52.672 53.050 0.052 0.000 1.081 191 N CB -0.092 38.417 38.487 0.038 0.000 1.378 191 N HN 0.228 nan 8.380 nan 0.000 0.520 192 I N 0.653 121.281 120.570 0.097 0.000 2.202 192 I HA -0.185 3.975 4.170 -0.016 0.000 0.242 192 I C 1.225 177.382 176.117 0.068 0.000 1.091 192 I CA 1.030 62.419 61.300 0.147 0.000 1.368 192 I CB -0.560 37.495 38.000 0.090 0.000 1.058 192 I HN 0.334 nan 8.210 nan 0.000 0.410 193 D N 0.839 121.242 120.400 0.005 0.000 2.178 193 D HA -0.088 4.542 4.640 -0.016 0.000 0.202 193 D C 2.272 178.567 176.300 -0.008 0.000 0.974 193 D CA 1.336 55.313 54.000 -0.038 0.000 0.841 193 D CB -0.366 40.411 40.800 -0.039 0.000 0.953 193 D HN 0.367 nan 8.370 nan 0.000 0.478 194 G N 0.735 109.558 108.800 0.038 0.000 2.402 194 G HA2 -0.197 3.753 3.960 -0.016 0.000 0.216 194 G HA3 -0.197 3.753 3.960 -0.016 0.000 0.216 194 G C 1.565 176.556 174.900 0.151 0.000 1.162 194 G CA 0.316 45.455 45.100 0.065 0.000 0.777 194 G HN 0.227 nan 8.290 nan 0.000 0.539 195 L N 0.248 121.599 121.223 0.213 0.000 2.109 195 L HA 0.185 4.515 4.340 -0.016 0.000 0.207 195 L C 2.631 179.744 176.870 0.406 0.000 1.086 195 L CA 1.261 56.322 54.840 0.369 0.000 0.760 195 L CB -0.342 41.903 42.059 0.308 0.000 0.910 195 L HN 0.069 nan 8.230 nan 0.000 0.437 196 M N -0.581 119.145 119.600 0.211 0.000 2.260 196 M HA -0.188 4.282 4.480 -0.016 0.000 0.261 196 M C 2.255 178.536 176.300 -0.030 0.000 1.066 196 M CA 1.556 56.855 55.300 -0.001 0.000 1.082 196 M CB -1.232 31.213 32.600 -0.259 0.000 1.388 196 M HN 0.454 nan 8.290 nan 0.000 0.419 197 A N -0.849 121.902 122.820 -0.114 0.000 2.084 197 A HA -0.171 4.139 4.320 -0.016 0.000 0.221 197 A C 1.669 179.009 177.584 -0.407 0.000 1.161 197 A CA 1.408 53.255 52.037 -0.316 0.000 0.653 197 A CB -0.931 17.786 19.000 -0.472 0.000 0.802 197 A HN 0.498 nan 8.150 nan 0.000 0.457 198 F N -0.509 119.488 119.950 0.080 0.000 2.749 198 F HA 0.160 4.677 4.527 -0.017 0.000 0.300 198 F C 0.767 176.628 175.800 0.101 0.000 1.103 198 F CA -0.348 57.707 58.000 0.092 0.000 1.342 198 F CB -0.036 39.031 39.000 0.112 0.000 1.098 198 F HN 0.175 nan 8.300 nan 0.000 0.586 199 D N 0.352 120.885 120.400 0.222 0.000 2.414 199 D HA -0.006 4.624 4.640 -0.016 0.000 0.242 199 D C 0.932 177.284 176.300 0.087 0.000 1.129 199 D CA 0.264 54.375 54.000 0.185 0.000 0.885 199 D CB 0.885 41.764 40.800 0.133 0.000 1.198 199 D HN 0.182 nan 8.370 nan 0.000 0.437 200 Q N 1.867 121.719 119.800 0.086 0.000 2.444 200 Q HA 0.034 4.364 4.340 -0.016 0.000 0.206 200 Q C 1.461 177.346 176.000 -0.191 0.000 0.948 200 Q CA -0.147 55.662 55.803 0.011 0.000 0.946 200 Q CB 0.147 28.979 28.738 0.156 0.000 1.027 200 Q HN 0.561 nan 8.270 nan 0.000 0.513 201 L N 1.854 122.969 121.223 -0.179 0.000 2.046 201 L HA -0.236 4.094 4.340 -0.016 0.000 0.208 201 L C 2.135 178.877 176.870 -0.214 0.000 1.077 201 L CA 1.952 56.630 54.840 -0.269 0.000 0.747 201 L CB -0.292 41.617 42.059 -0.249 0.000 0.896 201 L HN 0.115 nan 8.230 nan 0.000 0.432 202 K N -0.883 119.430 120.400 -0.144 0.000 2.147 202 K HA -0.194 4.116 4.320 -0.016 0.000 0.205 202 K C 1.932 178.473 176.600 -0.097 0.000 1.049 202 K CA 1.538 57.759 56.287 -0.110 0.000 0.936 202 K CB -0.405 32.042 32.500 -0.088 0.000 0.722 202 K HN 0.314 nan 8.250 nan 0.000 0.446 203 K N 0.864 121.206 120.400 -0.097 0.000 2.057 203 K HA -0.027 4.283 4.320 -0.016 0.000 0.206 203 K C 2.449 178.994 176.600 -0.093 0.000 1.050 203 K CA 1.162 57.417 56.287 -0.053 0.000 0.935 203 K CB -0.261 32.251 32.500 0.021 0.000 0.715 203 K HN 0.270 nan 8.250 nan 0.000 0.439 204 A N 2.208 124.864 122.820 -0.273 0.000 1.883 204 A HA -0.226 4.084 4.320 -0.016 0.000 0.217 204 A C 1.920 179.416 177.584 -0.146 0.000 1.186 204 A CA 1.703 53.567 52.037 -0.288 0.000 0.624 204 A CB -0.356 18.325 19.000 -0.531 0.000 0.822 204 A HN 0.212 nan 8.150 nan 0.000 0.444 205 K N -0.382 119.944 120.400 -0.124 0.000 2.148 205 K HA -0.129 4.181 4.320 -0.016 0.000 0.204 205 K C 1.898 178.453 176.600 -0.075 0.000 1.050 205 K CA 1.437 57.670 56.287 -0.090 0.000 0.942 205 K CB -0.164 32.295 32.500 -0.069 0.000 0.724 205 K HN 0.619 nan 8.250 nan 0.000 0.446 206 E N 0.965 121.129 120.200 -0.061 0.000 2.153 206 E HA -0.204 4.136 4.350 -0.016 0.000 0.194 206 E C 1.402 177.984 176.600 -0.031 0.000 0.988 206 E CA 1.042 57.419 56.400 -0.039 0.000 0.811 206 E CB 0.071 29.756 29.700 -0.025 0.000 0.746 206 E HN 0.349 nan 8.360 nan 0.000 0.466 207 Q N 0.195 119.976 119.800 -0.032 0.000 2.322 207 Q HA 0.024 4.354 4.340 -0.016 0.000 0.203 207 Q C -0.366 175.597 176.000 -0.061 0.000 0.923 207 Q CA 0.030 55.821 55.803 -0.020 0.000 0.949 207 Q CB 0.488 29.242 28.738 0.027 0.000 1.039 207 Q HN -0.023 nan 8.270 nan 0.000 0.496 208 K N -0.466 119.880 120.400 -0.091 0.000 3.230 208 K HA -0.177 4.133 4.320 -0.016 0.000 0.285 208 K C -0.771 175.663 176.600 -0.276 0.000 1.196 208 K CA 0.685 56.898 56.287 -0.123 0.000 0.838 208 K CB -2.473 29.989 32.500 -0.063 0.000 1.262 208 K HN 0.320 nan 8.250 nan 0.000 0.492 209 L N 0.033 121.019 121.223 -0.396 0.000 2.334 209 L HA 0.480 4.811 4.340 -0.016 0.000 0.275 209 L C 1.119 177.552 176.870 -0.728 0.000 1.036 209 L CA -0.965 53.299 54.840 -0.960 0.000 0.807 209 L CB 0.327 41.944 42.059 -0.736 0.000 1.231 209 L HN 0.163 nan 8.230 nan 0.000 0.438 210 F N -0.219 119.143 119.950 -0.980 0.000 3.093 210 F HA -0.238 4.280 4.527 -0.016 0.000 0.287 210 F C 0.731 176.550 175.800 0.032 0.000 0.882 210 F CA 0.292 58.028 58.000 -0.440 0.000 1.063 210 F CB -1.489 37.200 39.000 -0.520 0.000 1.097 210 F HN 0.611 nan 8.300 nan 0.000 0.604 211 D N 1.195 121.659 120.400 0.107 0.000 2.451 211 D HA 0.301 4.931 4.640 -0.016 0.000 0.254 211 D C 1.300 177.692 176.300 0.154 0.000 1.204 211 D CA 1.982 56.039 54.000 0.094 0.000 0.896 211 D CB 0.626 41.446 40.800 0.034 0.000 1.136 211 D HN 0.645 nan 8.370 nan 0.000 0.499 212 G N 3.214 112.043 108.800 0.049 0.000 2.179 212 G HA2 -0.295 3.655 3.960 -0.016 0.000 0.260 212 G HA3 -0.295 3.655 3.960 -0.016 0.000 0.260 212 G C 0.071 174.886 174.900 -0.142 0.000 0.977 212 G CA 0.190 45.248 45.100 -0.071 0.000 0.641 212 G HN 0.483 nan 8.290 nan 0.000 0.533 213 W N 0.855 122.094 121.300 -0.101 0.000 2.316 213 W HA 0.638 5.287 4.660 -0.018 0.000 0.321 213 W C 0.577 176.938 176.519 -0.263 0.000 1.203 213 W CA 0.063 57.317 57.345 -0.151 0.000 1.214 213 W CB 1.184 30.621 29.460 -0.037 0.000 1.169 213 W HN 0.047 nan 8.180 nan 0.000 0.561 214 T N 2.353 116.761 114.554 -0.243 0.000 2.856 214 T HA 0.271 4.611 4.350 -0.016 0.000 0.283 214 T C -0.968 173.544 174.700 -0.313 0.000 1.008 214 T CA -0.821 61.034 62.100 -0.409 0.000 0.997 214 T CB 1.627 70.021 68.868 -0.789 0.000 0.992 214 T HN 0.352 nan 8.240 nan 0.000 0.454 215 E N 2.646 122.768 120.200 -0.130 0.000 2.191 215 E HA 0.420 4.760 4.350 -0.016 0.000 0.278 215 E C -2.415 174.216 176.600 0.053 0.000 0.972 215 E CA -2.415 53.974 56.400 -0.020 0.000 0.804 215 E CB 0.940 30.623 29.700 -0.028 0.000 1.110 215 E HN 0.247 nan 8.360 nan 0.000 0.394 216 P HA -0.089 nan 4.420 nan 0.000 0.269 216 P C -1.015 176.358 177.300 0.121 0.000 1.217 216 P CA -0.001 63.144 63.100 0.074 0.000 0.783 216 P CB 0.375 31.961 31.700 -0.190 0.000 0.898 217 Q N 1.091 120.968 119.800 0.128 0.000 2.286 217 Q HA 0.087 4.417 4.340 -0.016 0.000 0.290 217 Q C -1.005 175.085 176.000 0.150 0.000 1.049 217 Q CA -0.006 55.850 55.803 0.089 0.000 0.923 217 Q CB 0.236 29.008 28.738 0.057 0.000 1.183 217 Q HN 0.161 nan 8.270 nan 0.000 0.383 218 V N 4.726 124.607 119.914 -0.055 0.000 2.406 218 V HA 0.138 4.248 4.120 -0.016 0.000 0.272 218 V C 1.029 176.949 176.094 -0.289 0.000 1.043 218 V CA 0.351 62.442 62.300 -0.348 0.000 0.915 218 V CB 1.092 32.416 31.823 -0.831 0.000 0.988 218 V HN 1.049 nan 8.190 nan 0.000 0.466 219 T N 0.581 115.039 114.554 -0.159 0.000 3.040 219 T HA 0.288 4.628 4.350 -0.016 0.000 0.266 219 T C 0.123 174.890 174.700 0.111 0.000 1.005 219 T CA -0.164 61.938 62.100 0.004 0.000 0.906 219 T CB -0.171 68.754 68.868 0.095 0.000 1.082 219 T HN 0.367 nan 8.240 nan 0.000 0.531 220 F N 1.232 121.258 119.950 0.127 0.000 2.440 220 F HA 0.797 5.317 4.527 -0.011 0.000 0.328 220 F C 0.152 176.200 175.800 0.413 0.000 1.070 220 F CA -1.778 56.339 58.000 0.196 0.000 1.011 220 F CB 0.908 39.982 39.000 0.122 0.000 1.226 220 F HN -0.303 nan 8.300 nan 0.000 0.491 221 K N 1.463 122.161 120.400 0.497 0.000 2.219 221 K HA 0.259 4.570 4.320 -0.016 0.000 0.258 221 K C -2.441 174.331 176.600 0.286 0.000 1.008 221 K CA -1.367 55.142 56.287 0.370 0.000 0.928 221 K CB -0.038 32.658 32.500 0.328 0.000 0.983 221 K HN 0.356 nan 8.250 nan 0.000 0.484 222 P HA -0.114 nan 4.420 nan 0.000 0.266 222 P C 0.262 177.622 177.300 0.099 0.000 1.186 222 P CA 0.561 63.208 63.100 -0.756 0.000 0.767 222 P CB 0.376 31.563 31.700 -0.854 0.000 0.820 223 T N -0.843 113.833 114.554 0.204 0.000 3.122 223 T HA 0.203 4.543 4.350 -0.016 0.000 0.250 223 T C -0.226 174.820 174.700 0.578 0.000 1.067 223 T CA 0.031 62.440 62.100 0.516 0.000 0.966 223 T CB -0.608 68.540 68.868 0.467 0.000 1.002 223 T HN 0.421 nan 8.240 nan 0.000 0.542 224 Y N 0.404 120.765 120.300 0.102 0.000 2.592 224 Y HA 0.525 5.064 4.550 -0.018 0.000 0.334 224 Y C -1.557 174.227 175.900 -0.193 0.000 1.136 224 Y CA -1.570 56.472 58.100 -0.097 0.000 1.042 224 Y CB 1.589 39.951 38.460 -0.164 0.000 1.325 224 Y HN -0.025 nan 8.280 nan 0.000 0.457 225 K N 4.963 124.917 120.400 -0.743 0.000 2.235 225 K HA 0.496 4.807 4.320 -0.016 0.000 0.266 225 K C -1.879 174.365 176.600 -0.592 0.000 0.980 225 K CA -0.397 55.284 56.287 -1.010 0.000 0.849 225 K CB 0.648 32.286 32.500 -1.437 0.000 1.098 225 K HN 0.575 nan 8.250 nan 0.000 0.445 226 F N 2.456 122.284 119.950 -0.203 0.000 2.432 226 F HA 0.352 4.872 4.527 -0.012 0.000 0.329 226 F C 0.473 176.209 175.800 -0.105 0.000 1.076 226 F CA -0.675 57.216 58.000 -0.182 0.000 1.018 226 F CB 1.373 40.272 39.000 -0.168 0.000 1.201 226 F HN 0.264 nan 8.300 nan 0.000 0.489 227 K N 3.301 123.769 120.400 0.113 0.000 2.349 227 K HA 0.220 4.530 4.320 -0.016 0.000 0.288 227 K C -2.477 174.182 176.600 0.098 0.000 1.058 227 K CA -1.598 54.733 56.287 0.073 0.000 0.953 227 K CB 0.158 32.682 32.500 0.040 0.000 0.997 227 K HN 0.155 nan 8.250 nan 0.000 0.477 228 P HA -0.101 nan 4.420 nan 0.000 0.264 228 P C -0.621 176.712 177.300 0.055 0.000 1.179 228 P CA 0.538 63.696 63.100 0.095 0.000 0.763 228 P CB 0.266 32.023 31.700 0.095 0.000 0.806 229 N N -2.091 116.634 118.700 0.041 0.000 2.778 229 N HA -0.183 4.547 4.740 -0.016 0.000 0.249 229 N C 0.037 175.533 175.510 -0.022 0.000 1.069 229 N CA 1.499 54.553 53.050 0.007 0.000 0.831 229 N CB -1.669 36.828 38.487 0.016 0.000 1.142 229 N HN 0.665 nan 8.380 nan 0.000 0.573 230 T N -4.609 109.928 114.554 -0.028 0.000 2.858 230 T HA 0.474 4.815 4.350 -0.016 0.000 0.285 230 T C -0.456 174.181 174.700 -0.104 0.000 1.052 230 T CA -0.825 61.251 62.100 -0.040 0.000 1.009 230 T CB 2.022 70.892 68.868 0.004 0.000 1.241 230 T HN -0.083 nan 8.240 nan 0.000 0.542 231 D N 0.273 120.622 120.400 -0.085 0.000 2.501 231 D HA 0.215 4.846 4.640 -0.016 0.000 0.226 231 D C -0.325 176.017 176.300 0.071 0.000 1.198 231 D CA -0.070 53.861 54.000 -0.116 0.000 0.830 231 D CB 0.527 41.257 40.800 -0.116 0.000 1.014 231 D HN 0.606 nan 8.370 nan 0.000 0.496 232 E N 0.460 120.717 120.200 0.095 0.000 2.174 232 E HA 0.201 4.541 4.350 -0.016 0.000 0.282 232 E C -0.545 176.037 176.600 -0.029 0.000 0.992 232 E CA -0.604 55.824 56.400 0.045 0.000 0.803 232 E CB 1.140 30.862 29.700 0.037 0.000 1.090 232 E HN 0.079 nan 8.360 nan 0.000 0.396 233 Y N 1.644 121.905 120.300 -0.066 0.000 2.526 233 Y HA -0.054 4.487 4.550 -0.015 0.000 0.330 233 Y C 0.831 176.613 175.900 -0.197 0.000 1.156 233 Y CA 0.038 57.954 58.100 -0.306 0.000 1.419 233 Y CB 0.379 38.612 38.460 -0.379 0.000 1.250 233 Y HN 0.438 nan 8.280 nan 0.000 0.540 234 D N 4.383 124.728 120.400 -0.092 0.000 2.352 234 D HA 0.068 4.699 4.640 -0.016 0.000 0.245 234 D C 0.087 176.313 176.300 -0.124 0.000 1.224 234 D CA 0.152 54.095 54.000 -0.095 0.000 0.879 234 D CB 0.486 41.215 40.800 -0.119 0.000 1.057 234 D HN 0.600 nan 8.370 nan 0.000 0.491 235 L N 2.949 124.120 121.223 -0.085 0.000 2.627 235 L HA -0.013 4.317 4.340 -0.016 0.000 0.232 235 L C 2.209 179.023 176.870 -0.094 0.000 1.150 235 L CA 0.000 54.778 54.840 -0.105 0.000 0.917 235 L CB -0.337 41.671 42.059 -0.085 0.000 1.104 235 L HN 0.348 nan 8.230 nan 0.000 0.445 236 S N -0.339 115.309 115.700 -0.087 0.000 2.440 236 S HA -0.001 4.459 4.470 -0.016 0.000 0.238 236 S C 0.959 175.516 174.600 -0.072 0.000 1.010 236 S CA 0.470 58.630 58.200 -0.068 0.000 0.972 236 S CB -0.156 63.012 63.200 -0.053 0.000 0.774 236 S HN 0.321 nan 8.310 nan 0.000 0.501 237 A N 0.803 123.549 122.820 -0.123 0.000 2.401 237 A HA 0.660 4.970 4.320 -0.016 0.000 0.310 237 A C -0.047 177.455 177.584 -0.137 0.000 1.075 237 A CA -0.684 51.293 52.037 -0.101 0.000 0.746 237 A CB 1.000 19.919 19.000 -0.134 0.000 1.277 237 A HN 0.181 nan 8.150 nan 0.000 0.425 238 T N 4.208 118.713 114.554 -0.082 0.000 2.829 238 T HA 0.298 4.638 4.350 -0.016 0.000 0.293 238 T C -2.360 172.240 174.700 -0.166 0.000 0.970 238 T CA 0.146 62.171 62.100 -0.125 0.000 1.168 238 T CB -0.101 68.724 68.868 -0.072 0.000 0.911 238 T HN 0.399 nan 8.240 nan 0.000 0.535 239 P HA 0.139 nan 4.420 nan 0.000 0.261 239 P C -0.626 176.477 177.300 -0.328 0.000 1.173 239 P CA 0.261 63.089 63.100 -0.453 0.000 0.760 239 P CB 0.480 31.650 31.700 -0.883 0.000 0.783 240 S N 1.678 117.257 115.700 -0.202 0.000 2.618 240 S HA 0.458 4.918 4.470 -0.016 0.000 0.277 240 S C -1.377 173.148 174.600 -0.125 0.000 1.138 240 S CA -0.607 57.531 58.200 -0.103 0.000 0.844 240 S CB 1.170 64.461 63.200 0.152 0.000 1.127 240 S HN 0.353 nan 8.310 nan 0.000 0.474 241 W N 3.113 124.507 121.300 0.157 0.000 2.311 241 W HA 0.237 4.885 4.660 -0.019 0.000 0.317 241 W C 1.184 177.809 176.519 0.177 0.000 1.065 241 W CA -0.524 56.929 57.345 0.180 0.000 1.364 241 W CB 0.581 30.101 29.460 0.099 0.000 1.233 241 W HN 0.993 nan 8.180 nan 0.000 0.409 242 T N -1.793 112.991 114.554 0.383 0.000 2.914 242 T HA -0.024 4.316 4.350 -0.016 0.000 0.240 242 T C 0.439 175.299 174.700 0.268 0.000 1.025 242 T CA 0.455 62.722 62.100 0.279 0.000 1.198 242 T CB -0.154 68.891 68.868 0.296 0.000 0.892 242 T HN 0.107 nan 8.240 nan 0.000 0.417 243 D N 2.660 123.245 120.400 0.308 0.000 2.390 243 D HA 0.280 4.910 4.640 -0.016 0.000 0.249 243 D C -0.024 176.474 176.300 0.329 0.000 1.144 243 D CA 0.231 54.395 54.000 0.274 0.000 0.880 243 D CB 0.754 41.709 40.800 0.257 0.000 1.182 243 D HN 0.269 nan 8.370 nan 0.000 0.451 244 R N 0.654 121.339 120.500 0.308 0.000 2.808 244 R HA 0.729 5.059 4.340 -0.016 0.000 0.272 244 R C -0.994 175.538 176.300 0.387 0.000 0.995 244 R CA -1.058 55.262 56.100 0.367 0.000 0.917 244 R CB 1.843 32.251 30.300 0.179 0.000 1.217 244 R HN 0.373 nan 8.270 nan 0.000 0.471 245 A N 2.540 125.634 122.820 0.457 0.000 2.335 245 A HA 0.712 5.022 4.320 -0.016 0.000 0.304 245 A C -0.785 176.982 177.584 0.305 0.000 1.118 245 A CA -0.650 51.628 52.037 0.402 0.000 0.757 245 A CB 0.884 20.171 19.000 0.478 0.000 1.188 245 A HN 0.503 nan 8.150 nan 0.000 0.460 246 L N 2.406 123.841 121.223 0.353 0.000 2.342 246 L HA 0.759 5.089 4.340 -0.016 0.000 0.271 246 L C -0.671 176.549 176.870 0.583 0.000 1.008 246 L CA -1.004 54.039 54.840 0.340 0.000 0.818 246 L CB 1.917 44.065 42.059 0.148 0.000 1.296 246 L HN 0.869 nan 8.230 nan 0.000 0.427 247 Y N 0.128 120.628 120.300 0.334 0.000 2.581 247 Y HA 0.844 5.385 4.550 -0.015 0.000 0.345 247 Y C -0.971 174.808 175.900 -0.202 0.000 1.036 247 Y CA -1.153 56.927 58.100 -0.033 0.000 1.042 247 Y CB 1.953 40.240 38.460 -0.288 0.000 1.289 247 Y HN 0.513 nan 8.280 nan 0.000 0.471 248 K N 0.828 120.954 120.400 -0.458 0.000 2.597 248 K HA 0.583 4.893 4.320 -0.016 0.000 0.282 248 K C -1.860 174.434 176.600 -0.511 0.000 0.975 248 K CA -0.722 55.190 56.287 -0.625 0.000 0.867 248 K CB 2.373 34.121 32.500 -1.254 0.000 1.465 248 K HN 0.847 nan 8.250 nan 0.000 0.417 249 S N 0.163 115.625 115.700 -0.397 0.000 2.500 249 S HA 0.505 4.965 4.470 -0.016 0.000 0.301 249 S C 0.516 174.901 174.600 -0.358 0.000 1.092 249 S CA -0.141 57.831 58.200 -0.381 0.000 1.030 249 S CB 1.406 64.427 63.200 -0.297 0.000 1.031 249 S HN 0.751 nan 8.310 nan 0.000 0.483 250 G N 1.311 109.901 108.800 -0.350 0.000 2.813 250 G HA2 0.105 4.055 3.960 -0.016 0.000 0.209 250 G HA3 0.105 4.055 3.960 -0.016 0.000 0.209 250 G C 0.791 175.553 174.900 -0.231 0.000 1.150 250 G CA 0.778 45.718 45.100 -0.267 0.000 0.785 250 G HN 0.935 nan 8.290 nan 0.000 0.535 251 T N -4.754 109.642 114.554 -0.263 0.000 3.399 251 T HA 0.435 4.775 4.350 -0.016 0.000 0.305 251 T C 1.348 175.931 174.700 -0.195 0.000 0.983 251 T CA 0.685 62.651 62.100 -0.223 0.000 0.967 251 T CB 0.335 69.048 68.868 -0.257 0.000 1.186 251 T HN 1.168 nan 8.240 nan 0.000 0.504 252 G N 1.998 110.690 108.800 -0.180 0.000 2.143 252 G HA2 -0.230 3.720 3.960 -0.016 0.000 0.248 252 G HA3 -0.230 3.720 3.960 -0.016 0.000 0.248 252 G C -0.040 174.793 174.900 -0.111 0.000 0.991 252 G CA -0.177 44.847 45.100 -0.127 0.000 0.689 252 G HN 0.592 nan 8.290 nan 0.000 0.522 253 K N 1.004 121.307 120.400 -0.162 0.000 2.237 253 K HA 0.444 4.755 4.320 -0.016 0.000 0.270 253 K C 0.588 177.202 176.600 0.023 0.000 1.015 253 K CA -0.113 56.120 56.287 -0.090 0.000 0.949 253 K CB 0.689 33.040 32.500 -0.249 0.000 0.976 253 K HN 0.139 nan 8.250 nan 0.000 0.472 254 T N 3.116 117.725 114.554 0.091 0.000 2.814 254 T HA 0.351 4.691 4.350 -0.016 0.000 0.297 254 T C 0.537 175.329 174.700 0.152 0.000 0.956 254 T CA -0.181 61.981 62.100 0.103 0.000 1.123 254 T CB 0.103 69.019 68.868 0.079 0.000 0.902 254 T HN 0.290 nan 8.240 nan 0.000 0.528 255 I N 3.478 124.123 120.570 0.125 0.000 2.410 255 I HA 0.293 4.454 4.170 -0.016 0.000 0.286 255 I C -0.312 175.799 176.117 -0.010 0.000 1.009 255 I CA -0.855 60.481 61.300 0.060 0.000 1.111 255 I CB 1.856 39.854 38.000 -0.003 0.000 1.262 255 I HN 0.382 nan 8.210 nan 0.000 0.443 256 Q N 9.330 129.152 119.800 0.036 0.000 2.368 256 Q HA 0.474 4.804 4.340 -0.016 0.000 0.263 256 Q C -2.621 173.402 176.000 0.040 0.000 1.009 256 Q CA -2.145 53.675 55.803 0.029 0.000 0.818 256 Q CB 1.617 30.385 28.738 0.049 0.000 1.239 256 Q HN 0.190 nan 8.270 nan 0.000 0.464 257 P HA 0.026 nan 4.420 nan 0.000 0.268 257 P C -0.183 177.044 177.300 -0.122 0.000 1.204 257 P CA 0.267 63.253 63.100 -0.190 0.000 0.768 257 P CB 0.794 32.376 31.700 -0.196 0.000 0.842 258 L N 1.140 122.262 121.223 -0.168 0.000 2.316 258 L HA 0.138 4.468 4.340 -0.016 0.000 0.207 258 L C 1.036 177.857 176.870 -0.082 0.000 1.070 258 L CA 0.756 55.544 54.840 -0.086 0.000 0.820 258 L CB -0.237 41.789 42.059 -0.056 0.000 0.992 258 L HN 0.473 nan 8.230 nan 0.000 0.466 259 S N -2.159 113.457 115.700 -0.140 0.000 2.567 259 S HA 0.538 4.998 4.470 -0.016 0.000 0.270 259 S C -1.692 172.897 174.600 -0.020 0.000 1.152 259 S CA -0.646 57.520 58.200 -0.057 0.000 0.835 259 S CB 2.272 65.434 63.200 -0.062 0.000 1.115 259 S HN 0.049 nan 8.310 nan 0.000 0.459 260 Y N 1.517 121.773 120.300 -0.075 0.000 2.298 260 Y HA 0.574 5.113 4.550 -0.018 0.000 0.322 260 Y C -1.739 174.186 175.900 0.040 0.000 1.138 260 Y CA -1.061 57.037 58.100 -0.004 0.000 1.127 260 Y CB 1.103 39.632 38.460 0.113 0.000 1.178 260 Y HN 0.983 nan 8.280 nan 0.000 0.428 261 N N 3.013 121.530 118.700 -0.305 0.000 2.331 261 N HA 0.333 5.063 4.740 -0.016 0.000 0.280 261 N C -1.279 173.658 175.510 -0.955 0.000 1.155 261 N CA -0.660 51.993 53.050 -0.662 0.000 0.822 261 N CB 2.343 40.664 38.487 -0.276 0.000 1.619 261 N HN 0.530 nan 8.380 nan 0.000 0.476 262 S N 0.649 115.557 115.700 -1.320 0.000 2.585 262 S HA 0.404 4.864 4.470 -0.016 0.000 0.273 262 S C 0.156 174.539 174.600 -0.362 0.000 1.339 262 S CA -0.544 57.241 58.200 -0.691 0.000 1.028 262 S CB 0.456 63.392 63.200 -0.440 0.000 0.906 262 S HN 0.418 nan 8.310 nan 0.000 0.528 263 L N 2.917 123.980 121.223 -0.266 0.000 2.321 263 L HA 0.277 4.607 4.340 -0.016 0.000 0.272 263 L C 1.445 178.244 176.870 -0.118 0.000 1.050 263 L CA -0.537 54.217 54.840 -0.143 0.000 0.893 263 L CB 0.441 42.456 42.059 -0.073 0.000 1.272 263 L HN 1.050 nan 8.230 nan 0.000 0.435 264 T N -2.993 111.474 114.554 -0.144 0.000 3.072 264 T HA -0.069 4.272 4.350 -0.016 0.000 0.266 264 T C 1.373 175.959 174.700 -0.190 0.000 1.127 264 T CA 0.469 62.454 62.100 -0.190 0.000 1.107 264 T CB -0.103 68.658 68.868 -0.178 0.000 0.910 264 T HN 0.381 nan 8.240 nan 0.000 0.513 265 N N 0.841 119.433 118.700 -0.180 0.000 2.459 265 N HA -0.002 4.729 4.740 -0.016 0.000 0.181 265 N C -0.513 174.765 175.510 -0.386 0.000 1.046 265 N CA 0.539 53.420 53.050 -0.281 0.000 0.904 265 N CB -0.314 37.967 38.487 -0.344 0.000 0.964 265 N HN 0.571 nan 8.380 nan 0.000 0.444 266 Y N 0.974 121.159 120.300 -0.192 0.000 2.714 266 Y HA 0.200 4.735 4.550 -0.026 0.000 0.333 266 Y C 1.070 176.912 175.900 -0.096 0.000 1.220 266 Y CA -0.244 57.758 58.100 -0.164 0.000 1.513 266 Y CB 0.371 38.581 38.460 -0.417 0.000 1.435 266 Y HN -0.188 nan 8.280 nan 0.000 0.489 267 K N 1.279 121.698 120.400 0.031 0.000 2.387 267 K HA 0.016 4.326 4.320 -0.016 0.000 0.198 267 K C 1.012 177.690 176.600 0.130 0.000 1.022 267 K CA 0.094 56.387 56.287 0.010 0.000 1.128 267 K CB 0.387 32.839 32.500 -0.079 0.000 0.853 267 K HN 0.608 nan 8.250 nan 0.000 0.523 268 Q N 0.244 120.196 119.800 0.253 0.000 2.364 268 Q HA -0.055 4.276 4.340 -0.016 0.000 0.209 268 Q C 0.933 177.084 176.000 0.253 0.000 0.977 268 Q CA 0.989 56.939 55.803 0.245 0.000 0.885 268 Q CB 0.255 29.176 28.738 0.305 0.000 0.941 268 Q HN 0.081 nan 8.270 nan 0.000 0.464 269 T N -1.820 112.943 114.554 0.348 0.000 2.716 269 T HA 0.174 4.515 4.350 -0.016 0.000 0.286 269 T C -0.054 174.861 174.700 0.359 0.000 1.052 269 T CA -0.683 61.617 62.100 0.332 0.000 1.024 269 T CB 1.188 70.262 68.868 0.342 0.000 1.349 269 T HN 0.009 nan 8.240 nan 0.000 0.525 270 E N -0.237 120.184 120.200 0.368 0.000 2.274 270 E HA -0.008 4.332 4.350 -0.016 0.000 0.194 270 E C 0.200 177.052 176.600 0.420 0.000 0.996 270 E CA 0.734 57.327 56.400 0.322 0.000 0.840 270 E CB 0.046 29.891 29.700 0.241 0.000 0.772 270 E HN 0.448 nan 8.360 nan 0.000 0.491 271 H N 0.223 119.623 119.070 0.551 0.000 2.573 271 H HA 0.377 4.922 4.556 -0.017 0.000 0.351 271 H C 0.111 175.731 175.328 0.487 0.000 1.163 271 H CA -0.821 55.573 56.048 0.576 0.000 1.205 271 H CB 1.169 31.251 29.762 0.534 0.000 1.605 271 H HN -0.147 nan 8.280 nan 0.000 0.525 272 R N 2.121 122.875 120.500 0.423 0.000 2.474 272 R HA 0.310 4.640 4.340 -0.016 0.000 0.295 272 R C -2.569 173.635 176.300 -0.161 0.000 0.980 272 R CA -2.401 53.720 56.100 0.035 0.000 0.934 272 R CB 0.941 31.217 30.300 -0.041 0.000 1.101 272 R HN 0.443 nan 8.270 nan 0.000 0.469 273 P HA 0.091 nan 4.420 nan 0.000 0.269 273 P C -0.463 176.655 177.300 -0.303 0.000 1.215 273 P CA -0.230 62.501 63.100 -0.615 0.000 0.780 273 P CB 0.634 31.709 31.700 -1.041 0.000 0.898 274 V N 3.399 123.222 119.914 -0.151 0.000 2.444 274 V HA 0.313 4.423 4.120 -0.016 0.000 0.294 274 V C -0.150 175.916 176.094 -0.046 0.000 1.022 274 V CA -0.639 61.579 62.300 -0.136 0.000 0.850 274 V CB 1.531 33.355 31.823 0.001 0.000 0.992 274 V HN 0.365 nan 8.190 nan 0.000 0.426 275 L N 5.318 126.479 121.223 -0.104 0.000 2.313 275 L HA 0.943 5.273 4.340 -0.016 0.000 0.283 275 L C 0.030 176.913 176.870 0.021 0.000 1.013 275 L CA -0.090 54.721 54.840 -0.048 0.000 0.816 275 L CB 1.274 43.255 42.059 -0.131 0.000 1.236 275 L HN 0.741 nan 8.230 nan 0.000 0.419 276 A N 5.004 127.861 122.820 0.062 0.000 2.355 276 A HA 0.863 5.173 4.320 -0.016 0.000 0.324 276 A C -0.992 176.415 177.584 -0.296 0.000 1.117 276 A CA -0.723 51.269 52.037 -0.076 0.000 0.785 276 A CB 1.079 20.061 19.000 -0.030 0.000 1.254 276 A HN 0.683 nan 8.150 nan 0.000 0.453 277 K N 1.009 121.081 120.400 -0.546 0.000 2.443 277 K HA 0.655 4.965 4.320 -0.016 0.000 0.252 277 K C -1.833 174.454 176.600 -0.522 0.000 0.933 277 K CA -0.089 55.960 56.287 -0.396 0.000 0.792 277 K CB 1.954 34.228 32.500 -0.377 0.000 1.185 277 K HN 0.552 nan 8.250 nan 0.000 0.425 278 F N 0.629 120.607 119.950 0.045 0.000 2.603 278 F HA 0.515 5.033 4.527 -0.016 0.000 0.317 278 F C -0.040 175.787 175.800 0.045 0.000 1.066 278 F CA -1.020 56.993 58.000 0.022 0.000 0.941 278 F CB 2.012 41.045 39.000 0.056 0.000 1.291 278 F HN 0.244 nan 8.300 nan 0.000 0.472 279 R N 1.995 122.627 120.500 0.220 0.000 2.393 279 R HA 0.726 5.056 4.340 -0.016 0.000 0.315 279 R C -1.697 174.660 176.300 0.094 0.000 0.952 279 R CA -0.672 55.506 56.100 0.131 0.000 0.842 279 R CB 1.563 31.913 30.300 0.084 0.000 1.163 279 R HN 0.660 nan 8.270 nan 0.000 0.450 280 V N 1.054 120.978 119.914 0.016 0.000 2.547 280 V HA 0.605 4.715 4.120 -0.016 0.000 0.299 280 V C -0.415 175.646 176.094 -0.055 0.000 1.040 280 V CA -0.436 61.800 62.300 -0.106 0.000 0.913 280 V CB 1.880 33.335 31.823 -0.614 0.000 0.992 280 V HN 0.702 nan 8.190 nan 0.000 0.449 281 T N 6.542 121.143 114.554 0.078 0.000 2.756 281 T HA 0.621 4.961 4.350 -0.016 0.000 0.290 281 T C -0.094 174.741 174.700 0.225 0.000 0.985 281 T CA -0.190 61.975 62.100 0.109 0.000 0.955 281 T CB 0.847 69.769 68.868 0.090 0.000 0.930 281 T HN 0.572 nan 8.240 nan 0.000 0.451 282 L N 0.000 121.336 121.223 0.188 0.000 2.949 282 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 282 L CA 0.000 54.995 54.840 0.258 0.000 0.813 282 L CB 0.000 42.159 42.059 0.167 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502