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 2e6b_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTXXXX XXHAITIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.381 176.300 0.135 0.000 1.140 1 M CA 0.000 55.367 55.300 0.111 0.000 0.988 1 M CB 0.000 32.667 32.600 0.111 0.000 1.302 2 R N 1.454 122.049 120.500 0.159 0.000 2.346 2 R HA 0.827 5.168 4.340 0.000 0.000 0.311 2 R C -1.157 175.267 176.300 0.207 0.000 0.983 2 R CA -0.465 55.788 56.100 0.254 0.000 0.880 2 R CB 1.554 32.030 30.300 0.294 0.000 1.100 2 R HN 0.605 nan 8.270 nan 0.000 0.453 3 I N 3.890 124.584 120.570 0.207 0.000 2.436 3 I HA 0.239 4.409 4.170 0.000 0.000 0.289 3 I C -0.968 175.223 176.117 0.123 0.000 1.010 3 I CA -1.151 60.224 61.300 0.125 0.000 1.098 3 I CB 1.940 39.974 38.000 0.055 0.000 1.266 3 I HN 0.291 nan 8.210 nan 0.000 0.434 4 L N 8.235 129.518 121.223 0.101 0.000 2.275 4 L HA 0.599 4.939 4.340 0.000 0.000 0.288 4 L C -0.801 176.065 176.870 -0.007 0.000 1.046 4 L CA -0.202 54.681 54.840 0.071 0.000 0.805 4 L CB 1.508 43.636 42.059 0.116 0.000 1.193 4 L HN 0.326 nan 8.230 nan 0.000 0.426 5 V N 4.932 124.792 119.914 -0.089 0.000 2.495 5 V HA 0.735 4.855 4.120 0.000 0.000 0.298 5 V C 0.084 176.080 176.094 -0.164 0.000 1.031 5 V CA -0.251 61.953 62.300 -0.160 0.000 0.871 5 V CB 1.602 33.241 31.823 -0.307 0.000 0.988 5 V HN 0.950 nan 8.190 nan 0.000 0.432 6 T N 3.534 118.013 114.554 -0.124 0.000 2.654 6 T HA 0.714 5.064 4.350 0.000 0.000 0.289 6 T C -1.353 173.283 174.700 -0.107 0.000 1.062 6 T CA -0.293 61.741 62.100 -0.110 0.000 1.041 6 T CB 1.931 70.784 68.868 -0.024 0.000 1.417 6 T HN 0.982 nan 8.240 nan 0.000 0.510 7 N N 0.005 118.659 118.700 -0.077 0.000 3.465 7 N HA 0.262 5.002 4.740 0.000 0.000 0.332 7 N C -1.426 174.076 175.510 -0.014 0.000 1.492 7 N CA 0.028 53.048 53.050 -0.049 0.000 0.867 7 N CB 0.120 38.550 38.487 -0.095 0.000 1.899 7 N HN 0.634 nan 8.380 nan 0.000 0.502 8 D N -2.637 117.768 120.400 0.008 0.000 2.539 8 D HA 0.230 4.870 4.640 0.000 0.000 0.232 8 D C -0.442 175.885 176.300 0.046 0.000 1.256 8 D CA 0.039 54.062 54.000 0.039 0.000 0.810 8 D CB -0.010 40.832 40.800 0.070 0.000 1.090 8 D HN 0.395 nan 8.370 nan 0.000 0.519 9 D N 0.814 121.232 120.400 0.030 0.000 2.333 9 D HA 0.304 4.944 4.640 0.000 0.000 0.208 9 D C 1.248 177.582 176.300 0.056 0.000 0.984 9 D CA 1.401 55.431 54.000 0.051 0.000 0.873 9 D CB 0.844 41.676 40.800 0.053 0.000 0.935 9 D HN 0.458 nan 8.370 nan 0.000 0.521 10 G N 0.692 109.501 108.800 0.014 0.000 2.497 10 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 10 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 10 G C 0.168 175.016 174.900 -0.088 0.000 1.288 10 G CA -0.432 44.673 45.100 0.008 0.000 0.899 10 G HN 0.074 nan 8.290 nan 0.000 0.608 11 I N -0.186 120.257 120.570 -0.211 0.000 2.916 11 I HA 0.153 4.323 4.170 0.000 0.000 0.267 11 I C 1.601 177.545 176.117 -0.287 0.000 1.263 11 I CA 1.140 62.203 61.300 -0.394 0.000 1.471 11 I CB -0.232 37.318 38.000 -0.749 0.000 1.089 11 I HN 0.483 nan 8.210 nan 0.000 0.468 12 Y N -1.083 119.321 120.300 0.174 0.000 2.524 12 Y HA 0.336 4.886 4.550 0.000 0.000 0.266 12 Y C 1.349 177.393 175.900 0.241 0.000 1.180 12 Y CA -0.296 57.962 58.100 0.263 0.000 1.244 12 Y CB -0.210 38.355 38.460 0.175 0.000 1.125 12 Y HN -0.015 nan 8.280 nan 0.000 0.524 13 S N 3.018 118.859 115.700 0.234 0.000 2.528 13 S HA 0.112 4.582 4.470 0.000 0.000 0.277 13 S C -1.204 173.492 174.600 0.161 0.000 1.297 13 S CA -1.477 56.819 58.200 0.159 0.000 1.052 13 S CB 0.879 64.106 63.200 0.045 0.000 0.917 13 S HN 0.107 nan 8.310 nan 0.000 0.492 14 P HA 0.003 nan 4.420 nan 0.000 0.222 14 P C 1.413 178.522 177.300 -0.317 0.000 1.147 14 P CA 1.034 64.203 63.100 0.115 0.000 0.790 14 P CB -0.287 31.549 31.700 0.227 0.000 0.780 15 G N 0.519 109.107 108.800 -0.353 0.000 2.422 15 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 15 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 15 G C 1.468 176.069 174.900 -0.499 0.000 1.140 15 G CA 0.350 45.057 45.100 -0.656 0.000 0.775 15 G HN 0.251 nan 8.290 nan 0.000 0.545 16 L N -0.631 120.337 121.223 -0.425 0.000 2.027 16 L HA 0.132 4.472 4.340 0.000 0.000 0.206 16 L C 2.416 178.846 176.870 -0.734 0.000 1.074 16 L CA 1.470 55.945 54.840 -0.608 0.000 0.745 16 L CB -0.564 41.018 42.059 -0.795 0.000 0.898 16 L HN 0.395 nan 8.230 nan 0.000 0.433 17 W N -0.704 120.451 121.300 -0.241 0.000 2.519 17 W HA 0.102 4.762 4.660 -0.000 0.000 0.266 17 W C 2.443 178.824 176.519 -0.230 0.000 1.253 17 W CA 0.733 57.954 57.345 -0.208 0.000 1.274 17 W CB -0.527 28.887 29.460 -0.076 0.000 1.114 17 W HN 0.243 nan 8.180 nan 0.000 0.596 18 A N 0.193 122.882 122.820 -0.218 0.000 1.897 18 A HA -0.130 4.190 4.320 0.000 0.000 0.215 18 A C 1.910 179.368 177.584 -0.211 0.000 1.181 18 A CA 1.342 53.240 52.037 -0.231 0.000 0.620 18 A CB -0.823 17.837 19.000 -0.568 0.000 0.821 18 A HN 0.246 nan 8.150 nan 0.000 0.443 19 L N -0.209 120.820 121.223 -0.323 0.000 2.056 19 L HA 0.019 4.359 4.340 0.000 0.000 0.207 19 L C 2.604 179.283 176.870 -0.319 0.000 1.078 19 L CA 2.076 56.706 54.840 -0.349 0.000 0.749 19 L CB -0.846 40.971 42.059 -0.404 0.000 0.901 19 L HN 0.324 nan 8.230 nan 0.000 0.433 20 A N -0.903 121.682 122.820 -0.392 0.000 1.902 20 A HA -0.202 4.118 4.320 0.000 0.000 0.217 20 A C 2.308 179.671 177.584 -0.368 0.000 1.181 20 A CA 1.633 53.342 52.037 -0.546 0.000 0.623 20 A CB -0.677 17.779 19.000 -0.906 0.000 0.818 20 A HN 0.534 nan 8.150 nan 0.000 0.443 21 E N 0.496 120.635 120.200 -0.102 0.000 2.072 21 E HA -0.127 4.223 4.350 0.000 0.000 0.191 21 E C 2.195 178.847 176.600 0.085 0.000 0.985 21 E CA 1.342 57.835 56.400 0.156 0.000 0.801 21 E CB -0.366 29.443 29.700 0.183 0.000 0.750 21 E HN 0.445 nan 8.360 nan 0.000 0.452 22 A N 1.294 124.127 122.820 0.021 0.000 1.898 22 A HA -0.037 4.283 4.320 0.000 0.000 0.216 22 A C 2.448 180.127 177.584 0.158 0.000 1.181 22 A CA 2.130 54.208 52.037 0.069 0.000 0.620 22 A CB -0.753 18.254 19.000 0.013 0.000 0.819 22 A HN 0.344 nan 8.150 nan 0.000 0.442 23 A N 0.384 123.236 122.820 0.053 0.000 2.019 23 A HA -0.070 4.251 4.320 0.000 0.000 0.219 23 A C 2.373 180.063 177.584 0.177 0.000 1.164 23 A CA 2.078 54.187 52.037 0.119 0.000 0.644 23 A CB -0.926 18.040 19.000 -0.056 0.000 0.805 23 A HN 1.063 nan 8.150 nan 0.000 0.449 24 S N -0.829 114.934 115.700 0.104 0.000 2.507 24 S HA -0.130 4.340 4.470 0.000 0.000 0.235 24 S C 1.484 176.110 174.600 0.043 0.000 0.988 24 S CA 1.077 59.347 58.200 0.115 0.000 0.944 24 S CB -0.263 63.086 63.200 0.247 0.000 0.762 24 S HN 0.565 nan 8.310 nan 0.000 0.526 25 Q N -0.100 119.689 119.800 -0.018 0.000 2.432 25 Q HA 0.234 4.574 4.340 0.000 0.000 0.205 25 Q C 0.461 176.160 176.000 -0.502 0.000 0.945 25 Q CA 0.665 56.290 55.803 -0.297 0.000 0.924 25 Q CB -0.332 28.113 28.738 -0.489 0.000 1.016 25 Q HN 0.786 nan 8.270 nan 0.000 0.503 26 F N -0.714 119.243 119.950 0.012 0.000 2.682 26 F HA 0.456 4.983 4.527 0.000 0.000 0.308 26 F C 1.075 176.891 175.800 0.027 0.000 1.093 26 F CA 0.120 58.134 58.000 0.022 0.000 1.244 26 F CB 1.224 40.243 39.000 0.032 0.000 1.052 26 F HN -0.038 nan 8.300 nan 0.000 0.573 27 G N 0.362 109.246 108.800 0.141 0.000 2.320 27 G HA2 0.208 4.168 3.960 0.000 0.000 0.297 27 G HA3 0.208 4.168 3.960 0.000 0.000 0.297 27 G C -1.577 173.349 174.900 0.042 0.000 1.344 27 G CA -1.169 43.989 45.100 0.097 0.000 0.851 27 G HN 0.061 nan 8.290 nan 0.000 0.567 28 E N -0.434 119.774 120.200 0.013 0.000 2.316 28 E HA 0.494 4.844 4.350 0.000 0.000 0.275 28 E C -0.433 175.992 176.600 -0.291 0.000 1.029 28 E CA -0.590 55.734 56.400 -0.125 0.000 0.871 28 E CB 1.962 31.599 29.700 -0.106 0.000 1.022 28 E HN 0.276 nan 8.360 nan 0.000 0.418 29 V N 4.010 123.678 119.914 -0.410 0.000 2.483 29 V HA 0.412 4.533 4.120 0.000 0.000 0.295 29 V C -0.750 174.850 176.094 -0.825 0.000 1.035 29 V CA -0.624 61.404 62.300 -0.453 0.000 0.896 29 V CB 0.471 32.122 31.823 -0.287 0.000 0.986 29 V HN 0.554 nan 8.190 nan 0.000 0.447 30 F N 2.700 122.463 119.950 -0.311 0.000 2.551 30 F HA 0.728 5.255 4.527 0.000 0.000 0.316 30 F C -0.164 175.333 175.800 -0.504 0.000 1.089 30 F CA -0.959 56.644 58.000 -0.662 0.000 0.915 30 F CB 2.069 40.201 39.000 -1.446 0.000 1.186 30 F HN 0.145 nan 8.300 nan 0.000 0.456 31 V N 2.001 121.798 119.914 -0.194 0.000 2.628 31 V HA 0.878 4.998 4.120 0.000 0.000 0.306 31 V C -0.644 175.564 176.094 0.189 0.000 1.045 31 V CA -0.869 61.386 62.300 -0.076 0.000 0.905 31 V CB 1.707 33.415 31.823 -0.191 0.000 0.997 31 V HN 0.904 nan 8.190 nan 0.000 0.436 32 A N 3.464 126.359 122.820 0.125 0.000 2.599 32 A HA 0.880 5.200 4.320 0.000 0.000 0.281 32 A C -0.425 177.185 177.584 0.043 0.000 1.137 32 A CA 0.013 52.168 52.037 0.196 0.000 0.767 32 A CB 1.019 20.180 19.000 0.268 0.000 1.266 32 A HN 1.349 nan 8.150 nan 0.000 0.420 33 A N 3.736 126.551 122.820 -0.009 0.000 2.380 33 A HA 1.004 5.324 4.320 0.000 0.000 0.315 33 A C -2.912 174.655 177.584 -0.027 0.000 1.101 33 A CA -2.075 49.922 52.037 -0.066 0.000 0.771 33 A CB 1.069 19.961 19.000 -0.180 0.000 1.287 33 A HN 0.508 nan 8.150 nan 0.000 0.436 34 P HA -0.001 nan 4.420 nan 0.000 0.267 34 P C -0.189 177.129 177.300 0.030 0.000 1.200 34 P CA 0.381 63.495 63.100 0.022 0.000 0.772 34 P CB 0.749 32.472 31.700 0.037 0.000 0.855 35 D N 0.992 121.431 120.400 0.065 0.000 2.221 35 D HA -0.097 4.543 4.640 0.000 0.000 0.204 35 D C 0.717 177.101 176.300 0.139 0.000 0.982 35 D CA 1.511 55.580 54.000 0.114 0.000 0.857 35 D CB 0.215 41.103 40.800 0.146 0.000 0.934 35 D HN 0.571 nan 8.370 nan 0.000 0.475 44 A N 1.731 124.603 122.820 0.086 0.000 2.257 44 A HA 0.609 4.929 4.320 0.000 0.000 0.289 44 A C 0.427 178.019 177.584 0.014 0.000 1.095 44 A CA -0.447 51.613 52.037 0.037 0.000 0.836 44 A CB 0.454 19.464 19.000 0.017 0.000 1.111 44 A HN 0.171 nan 8.150 nan 0.000 0.497 45 I N 0.832 121.402 120.570 0.001 0.000 2.474 45 I HA 0.113 4.283 4.170 0.000 0.000 0.287 45 I C 0.273 176.368 176.117 -0.037 0.000 1.048 45 I CA 0.024 61.324 61.300 -0.000 0.000 1.383 45 I CB 1.077 39.093 38.000 0.026 0.000 1.412 45 I HN 0.524 nan 8.210 nan 0.000 0.531 46 T N 7.225 121.738 114.554 -0.068 0.000 2.769 46 T HA 0.213 4.563 4.350 0.000 0.000 0.293 46 T C 1.216 175.826 174.700 -0.149 0.000 0.931 46 T CA -0.026 61.980 62.100 -0.155 0.000 1.139 46 T CB 0.226 68.948 68.868 -0.243 0.000 0.881 46 T HN 0.565 nan 8.240 nan 0.000 0.532 47 I N 0.685 121.172 120.570 -0.138 0.000 4.323 47 I HA 0.380 4.550 4.170 0.000 0.000 0.328 47 I C 2.156 178.212 176.117 -0.103 0.000 1.310 47 I CA -0.265 60.977 61.300 -0.095 0.000 1.186 47 I CB -0.250 37.718 38.000 -0.053 0.000 1.130 47 I HN 0.551 nan 8.210 nan 0.000 0.411 48 A N 2.115 124.847 122.820 -0.147 0.000 1.851 48 A HA -0.123 4.197 4.320 0.000 0.000 0.216 48 A C 1.090 178.650 177.584 -0.039 0.000 1.195 48 A CA 2.170 54.153 52.037 -0.090 0.000 0.622 48 A CB -1.055 17.898 19.000 -0.079 0.000 0.831 48 A HN 0.842 nan 8.150 nan 0.000 0.444 49 H N -2.578 116.489 119.070 -0.005 0.000 2.864 49 H HA 0.721 5.278 4.556 0.000 0.000 0.354 49 H C -3.053 172.267 175.328 -0.014 0.000 1.208 49 H CA -2.472 53.572 56.048 -0.007 0.000 1.191 49 H CB 0.044 29.805 29.762 -0.002 0.000 1.889 49 H HN 0.088 nan 8.280 nan 0.000 0.574 50 P HA 0.180 nan 4.420 nan 0.000 0.274 50 P C -0.709 176.691 177.300 0.166 0.000 1.237 50 P CA -0.483 62.679 63.100 0.104 0.000 0.793 50 P CB 1.434 33.169 31.700 0.059 0.000 0.977 51 V N 2.520 122.465 119.914 0.051 0.000 2.513 51 V HA 0.390 4.510 4.120 0.000 0.000 0.299 51 V C 0.814 176.890 176.094 -0.030 0.000 1.035 51 V CA -0.793 61.528 62.300 0.034 0.000 0.889 51 V CB 1.536 33.354 31.823 -0.009 0.000 0.988 51 V HN 0.484 nan 8.190 nan 0.000 0.440 52 R N 2.418 122.880 120.500 -0.063 0.000 2.428 52 R HA 0.838 5.178 4.340 0.000 0.000 0.294 52 R C -0.501 175.593 176.300 -0.343 0.000 1.000 52 R CA -0.410 55.577 56.100 -0.187 0.000 0.960 52 R CB 1.905 32.096 30.300 -0.182 0.000 1.076 52 R HN 0.835 nan 8.270 nan 0.000 0.475 53 A N 2.725 125.291 122.820 -0.422 0.000 2.488 53 A HA 0.628 4.948 4.320 0.000 0.000 0.298 53 A C -1.757 175.693 177.584 -0.224 0.000 1.044 53 A CA -0.702 51.144 52.037 -0.318 0.000 0.693 53 A CB 1.151 20.088 19.000 -0.105 0.000 1.272 53 A HN 0.616 nan 8.150 nan 0.000 0.402 54 Y N 0.666 121.151 120.300 0.308 0.000 2.462 54 Y HA 0.582 5.132 4.550 0.000 0.000 0.346 54 Y C -2.574 173.429 175.900 0.172 0.000 0.976 54 Y CA -2.951 55.298 58.100 0.248 0.000 1.044 54 Y CB 1.323 39.886 38.460 0.173 0.000 1.230 54 Y HN 0.418 nan 8.280 nan 0.000 0.455 55 P HA 0.051 nan 4.420 nan 0.000 0.268 55 P C -0.979 176.340 177.300 0.030 0.000 1.204 55 P CA 0.331 63.268 63.100 -0.273 0.000 0.768 55 P CB 0.322 31.920 31.700 -0.171 0.000 0.842 56 H N 3.800 122.828 119.070 -0.070 0.000 2.539 56 H HA 0.398 4.954 4.556 0.000 0.000 0.332 56 H C -2.249 173.112 175.328 0.055 0.000 1.031 56 H CA -2.188 53.891 56.048 0.051 0.000 1.206 56 H CB 0.867 30.693 29.762 0.107 0.000 1.446 56 H HN 0.287 nan 8.280 nan 0.000 0.496 57 P HA 0.082 nan 4.420 nan 0.000 0.272 57 P C -0.715 176.426 177.300 -0.264 0.000 1.223 57 P CA -0.446 62.515 63.100 -0.233 0.000 0.784 57 P CB 1.059 32.627 31.700 -0.220 0.000 0.923 58 S N 1.792 117.432 115.700 -0.100 0.000 2.554 58 S HA 0.493 4.963 4.470 0.000 0.000 0.278 58 S C -2.017 172.468 174.600 -0.192 0.000 1.242 58 S CA -1.273 56.812 58.200 -0.191 0.000 1.051 58 S CB 0.070 63.213 63.200 -0.095 0.000 0.986 58 S HN 0.388 nan 8.310 nan 0.000 0.502 59 P HA 0.098 nan 4.420 nan 0.000 0.271 59 P C 1.053 178.264 177.300 -0.148 0.000 1.216 59 P CA -0.566 62.424 63.100 -0.183 0.000 0.771 59 P CB 0.810 32.388 31.700 -0.204 0.000 0.864 60 L N 2.816 123.947 121.223 -0.153 0.000 2.034 60 L HA -0.206 4.134 4.340 0.000 0.000 0.217 60 L C 1.150 177.835 176.870 -0.309 0.000 1.077 60 L CA 1.653 56.345 54.840 -0.247 0.000 0.769 60 L CB -0.355 41.510 42.059 -0.324 0.000 0.890 60 L HN 0.469 nan 8.230 nan 0.000 0.435 61 H N -0.090 118.943 119.070 -0.062 0.000 2.557 61 H HA 0.568 5.124 4.556 0.000 0.000 0.236 61 H C -0.344 174.949 175.328 -0.058 0.000 1.676 61 H CA 0.545 56.563 56.048 -0.050 0.000 1.197 61 H CB -0.185 29.558 29.762 -0.031 0.000 1.604 61 H HN 0.394 nan 8.280 nan 0.000 0.509 62 A N 1.401 124.211 122.820 -0.018 0.000 2.583 62 A HA 0.459 4.779 4.320 0.000 0.000 0.292 62 A C -2.810 174.696 177.584 -0.130 0.000 1.045 62 A CA -1.327 50.682 52.037 -0.047 0.000 0.672 62 A CB 0.685 19.645 19.000 -0.065 0.000 1.283 62 A HN 0.082 nan 8.150 nan 0.000 0.419 63 P HA 0.235 nan 4.420 nan 0.000 0.268 63 P C -0.703 176.229 177.300 -0.613 0.000 1.205 63 P CA 0.123 62.993 63.100 -0.384 0.000 0.771 63 P CB 0.244 31.666 31.700 -0.464 0.000 0.858 64 H N 3.639 122.385 119.070 -0.540 0.000 2.646 64 H HA 0.253 4.809 4.556 0.000 0.000 0.325 64 H C -1.160 173.842 175.328 -0.543 0.000 1.075 64 H CA -0.027 55.762 56.048 -0.432 0.000 1.421 64 H CB 0.122 29.746 29.762 -0.229 0.000 1.461 64 H HN 0.199 nan 8.280 nan 0.000 0.525 65 F N 5.581 125.071 119.950 -0.766 0.000 2.493 65 F HA 0.318 4.845 4.527 0.000 0.000 0.329 65 F C -2.028 173.457 175.800 -0.525 0.000 1.126 65 F CA -2.703 55.021 58.000 -0.459 0.000 0.937 65 F CB 1.610 40.564 39.000 -0.076 0.000 1.146 65 F HN 0.472 nan 8.300 nan 0.000 0.442 66 P HA 0.320 nan 4.420 nan 0.000 0.267 66 P C -0.950 176.511 177.300 0.268 0.000 1.209 66 P CA 0.199 63.448 63.100 0.249 0.000 0.763 66 P CB 0.721 32.726 31.700 0.509 0.000 0.816 67 A N 3.390 126.394 122.820 0.307 0.000 2.556 67 A HA 0.784 5.104 4.320 0.000 0.000 0.294 67 A C -1.859 175.886 177.584 0.268 0.000 1.091 67 A CA -0.437 51.835 52.037 0.392 0.000 0.704 67 A CB 1.220 20.479 19.000 0.431 0.000 1.300 67 A HN 0.388 nan 8.150 nan 0.000 0.406 68 Y N -0.362 120.158 120.300 0.367 0.000 2.492 68 Y HA 0.622 5.172 4.550 0.000 0.000 0.346 68 Y C 0.223 176.212 175.900 0.149 0.000 0.997 68 Y CA -0.422 57.835 58.100 0.263 0.000 1.025 68 Y CB 2.245 40.820 38.460 0.191 0.000 1.263 68 Y HN 0.769 nan 8.280 nan 0.000 0.454 69 R N 2.462 123.128 120.500 0.277 0.000 2.198 69 R HA 0.658 4.998 4.340 0.000 0.000 0.339 69 R C -1.874 174.496 176.300 0.117 0.000 1.020 69 R CA -0.399 55.782 56.100 0.134 0.000 0.864 69 R CB 0.457 30.863 30.300 0.176 0.000 1.105 69 R HN 0.524 nan 8.270 nan 0.000 0.463 70 V N 6.507 126.459 119.914 0.063 0.000 2.347 70 V HA 0.289 4.409 4.120 0.000 0.000 0.280 70 V C 0.248 176.346 176.094 0.006 0.000 1.021 70 V CA -0.801 61.501 62.300 0.003 0.000 0.847 70 V CB 1.164 32.998 31.823 0.018 0.000 0.990 70 V HN 0.767 nan 8.190 nan 0.000 0.444 71 R N 3.591 124.076 120.500 -0.025 0.000 2.608 71 R HA 0.688 5.028 4.340 0.000 0.000 0.277 71 R C 0.249 176.574 176.300 0.042 0.000 1.341 71 R CA -0.092 56.030 56.100 0.036 0.000 1.199 71 R CB 0.558 30.903 30.300 0.075 0.000 1.156 71 R HN 0.765 nan 8.270 nan 0.000 0.558 72 G N 0.807 109.634 108.800 0.045 0.000 2.570 72 G HA2 0.284 4.244 3.960 0.000 0.000 0.310 72 G HA3 0.284 4.244 3.960 0.000 0.000 0.310 72 G C -0.858 174.069 174.900 0.044 0.000 1.266 72 G CA -0.464 44.665 45.100 0.047 0.000 0.825 72 G HN 0.400 nan 8.290 nan 0.000 0.483 73 T N -1.173 113.404 114.554 0.039 0.000 2.847 73 T HA 0.522 4.872 4.350 0.000 0.000 0.279 73 T C -1.723 173.013 174.700 0.060 0.000 0.984 73 T CA -1.127 61.004 62.100 0.052 0.000 0.988 73 T CB 2.013 70.912 68.868 0.052 0.000 1.040 73 T HN 0.099 nan 8.240 nan 0.000 0.528 74 P HA -0.040 nan 4.420 nan 0.000 0.216 74 P C 1.614 178.952 177.300 0.064 0.000 1.150 74 P CA 1.471 64.609 63.100 0.064 0.000 0.837 74 P CB -0.285 31.459 31.700 0.073 0.000 0.786 75 A N -0.286 122.576 122.820 0.070 0.000 1.933 75 A HA -0.210 4.110 4.320 0.000 0.000 0.218 75 A C 1.969 179.603 177.584 0.083 0.000 1.175 75 A CA 1.920 53.997 52.037 0.066 0.000 0.628 75 A CB -1.319 17.709 19.000 0.047 0.000 0.814 75 A HN 0.090 nan 8.150 nan 0.000 0.444 76 D N -0.316 120.121 120.400 0.061 0.000 2.117 76 D HA -0.124 4.516 4.640 0.000 0.000 0.197 76 D C 2.018 178.347 176.300 0.049 0.000 0.987 76 D CA 1.372 55.400 54.000 0.046 0.000 0.829 76 D CB -0.645 40.168 40.800 0.021 0.000 0.961 76 D HN 0.455 nan 8.370 nan 0.000 0.460 77 C N 0.296 119.628 119.300 0.053 0.000 2.413 77 C HA -0.089 4.371 4.460 0.000 0.000 0.276 77 C C 2.935 177.974 174.990 0.082 0.000 1.248 77 C CA 0.212 59.265 59.018 0.058 0.000 1.742 77 C CB -0.852 26.920 27.740 0.054 0.000 2.017 77 C HN 0.172 nan 8.230 nan 0.000 0.481 78 V N 1.408 121.386 119.914 0.107 0.000 2.307 78 V HA -0.201 3.919 4.120 0.000 0.000 0.245 78 V C 2.741 178.922 176.094 0.144 0.000 1.045 78 V CA 2.240 64.630 62.300 0.149 0.000 1.024 78 V CB -1.373 30.570 31.823 0.200 0.000 0.651 78 V HN 0.591 nan 8.190 nan 0.000 0.449 79 A N -0.077 122.848 122.820 0.176 0.000 1.865 79 A HA -0.225 4.095 4.320 0.000 0.000 0.217 79 A C 2.182 179.739 177.584 -0.045 0.000 1.191 79 A CA 2.272 54.352 52.037 0.072 0.000 0.623 79 A CB -0.699 18.381 19.000 0.134 0.000 0.826 79 A HN 0.433 nan 8.150 nan 0.000 0.444 80 L N 0.094 121.301 121.223 -0.027 0.000 2.093 80 L HA 0.009 4.349 4.340 0.000 0.000 0.208 80 L C 2.404 179.213 176.870 -0.103 0.000 1.085 80 L CA 2.206 57.001 54.840 -0.076 0.000 0.755 80 L CB -1.141 40.859 42.059 -0.099 0.000 0.904 80 L HN 0.321 nan 8.230 nan 0.000 0.435 81 G N -0.704 108.085 108.800 -0.017 0.000 2.418 81 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 81 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 81 G C 1.489 176.412 174.900 0.038 0.000 1.158 81 G CA 0.844 45.998 45.100 0.090 0.000 0.771 81 G HN 0.355 nan 8.290 nan 0.000 0.545 82 L N 0.071 121.284 121.223 -0.018 0.000 2.191 82 L HA -0.020 4.320 4.340 0.000 0.000 0.212 82 L C 2.361 179.160 176.870 -0.119 0.000 1.103 82 L CA 1.457 56.248 54.840 -0.081 0.000 0.769 82 L CB -0.647 41.293 42.059 -0.197 0.000 0.908 82 L HN 0.459 nan 8.230 nan 0.000 0.438 83 H N -1.036 117.893 119.070 -0.234 0.000 2.384 83 H HA 0.020 4.576 4.556 0.000 0.000 0.300 83 H C 2.094 177.232 175.328 -0.317 0.000 1.057 83 H CA 1.109 57.005 56.048 -0.253 0.000 1.370 83 H CB 0.377 29.994 29.762 -0.242 0.000 1.417 83 H HN 0.268 nan 8.280 nan 0.000 0.527 84 L N -0.410 120.440 121.223 -0.623 0.000 2.240 84 L HA -0.035 4.305 4.340 0.000 0.000 0.211 84 L C 1.365 177.720 176.870 -0.860 0.000 1.106 84 L CA 0.792 55.092 54.840 -0.901 0.000 0.793 84 L CB -0.093 41.215 42.059 -1.252 0.000 0.927 84 L HN 0.199 nan 8.230 nan 0.000 0.446 85 F N -0.822 118.930 119.950 -0.330 0.000 2.728 85 F HA 0.313 4.840 4.527 0.000 0.000 0.314 85 F C 1.725 177.259 175.800 -0.444 0.000 1.094 85 F CA -0.602 57.088 58.000 -0.516 0.000 1.217 85 F CB -0.211 38.350 39.000 -0.731 0.000 1.056 85 F HN -0.092 nan 8.300 nan 0.000 0.577 86 G N 3.067 111.773 108.800 -0.156 0.000 2.583 86 G HA2 0.167 4.127 3.960 0.000 0.000 0.230 86 G HA3 0.167 4.127 3.960 0.000 0.000 0.230 86 G C -2.182 172.647 174.900 -0.118 0.000 1.249 86 G CA -0.569 44.457 45.100 -0.124 0.000 0.857 86 G HN -0.037 nan 8.290 nan 0.000 0.569 87 P HA 0.364 nan 4.420 nan 0.000 0.284 87 P C -0.730 176.558 177.300 -0.020 0.000 1.253 87 P CA -0.390 62.681 63.100 -0.049 0.000 0.800 87 P CB 1.819 33.500 31.700 -0.031 0.000 0.961 88 V N 3.065 122.976 119.914 -0.005 0.000 2.581 88 V HA 0.162 4.282 4.120 0.000 0.000 0.303 88 V C 0.941 177.055 176.094 0.034 0.000 1.041 88 V CA -0.160 62.164 62.300 0.040 0.000 0.907 88 V CB 1.724 33.581 31.823 0.057 0.000 0.994 88 V HN 0.565 nan 8.190 nan 0.000 0.442 89 D N 2.385 122.817 120.400 0.053 0.000 2.324 89 D HA 0.149 4.789 4.640 0.000 0.000 0.212 89 D C 0.047 176.353 176.300 0.009 0.000 0.984 89 D CA 0.670 54.688 54.000 0.030 0.000 0.885 89 D CB 1.171 42.000 40.800 0.049 0.000 0.996 89 D HN 0.255 nan 8.370 nan 0.000 0.505 90 L N 0.601 121.845 121.223 0.035 0.000 2.409 90 L HA 0.401 4.741 4.340 0.000 0.000 0.262 90 L C -1.586 175.313 176.870 0.049 0.000 0.992 90 L CA -0.808 54.043 54.840 0.018 0.000 0.817 90 L CB 2.615 44.706 42.059 0.053 0.000 1.350 90 L HN -0.348 nan 8.230 nan 0.000 0.411 91 V N 5.517 125.459 119.914 0.047 0.000 2.407 91 V HA 0.516 4.636 4.120 0.000 0.000 0.291 91 V C -0.394 175.761 176.094 0.102 0.000 1.018 91 V CA -0.447 61.897 62.300 0.073 0.000 0.842 91 V CB 1.448 33.321 31.823 0.083 0.000 0.996 91 V HN 0.593 nan 8.190 nan 0.000 0.426 92 L N 3.526 124.802 121.223 0.089 0.000 2.329 92 L HA 0.694 5.035 4.340 0.000 0.000 0.279 92 L C 0.001 176.921 176.870 0.082 0.000 1.014 92 L CA -0.258 54.664 54.840 0.136 0.000 0.814 92 L CB 2.089 44.186 42.059 0.063 0.000 1.257 92 L HN 0.620 nan 8.230 nan 0.000 0.424 93 S N 1.290 117.084 115.700 0.156 0.000 2.561 93 S HA 0.918 5.388 4.470 0.000 0.000 0.303 93 S C -0.153 174.524 174.600 0.129 0.000 1.110 93 S CA 0.300 58.552 58.200 0.086 0.000 1.034 93 S CB 1.464 64.704 63.200 0.068 0.000 1.010 93 S HN 1.029 nan 8.310 nan 0.000 0.482 94 G N 2.166 110.978 108.800 0.020 0.000 2.280 94 G HA2 -0.004 3.956 3.960 0.000 0.000 0.277 94 G HA3 -0.004 3.956 3.960 0.000 0.000 0.277 94 G C -1.329 173.502 174.900 -0.115 0.000 1.288 94 G CA -0.357 44.757 45.100 0.024 0.000 1.075 94 G HN 1.048 nan 8.290 nan 0.000 0.480 95 V N 1.453 121.297 119.914 -0.117 0.000 2.508 95 V HA 0.382 4.502 4.120 0.000 0.000 0.281 95 V C 0.847 177.000 176.094 0.097 0.000 1.041 95 V CA -0.109 62.229 62.300 0.062 0.000 1.016 95 V CB 1.008 32.914 31.823 0.139 0.000 0.984 95 V HN 0.774 nan 8.190 nan 0.000 0.478 96 N N 4.274 123.049 118.700 0.125 0.000 2.513 96 N HA 0.171 4.911 4.740 0.000 0.000 0.268 96 N C -0.344 175.249 175.510 0.137 0.000 1.180 96 N CA -0.162 52.950 53.050 0.105 0.000 0.948 96 N CB 0.548 39.083 38.487 0.079 0.000 1.083 96 N HN 0.629 nan 8.380 nan 0.000 0.455 97 L N 3.316 124.616 121.223 0.129 0.000 2.387 97 L HA 0.469 4.809 4.340 0.000 0.000 0.267 97 L C 0.772 177.693 176.870 0.084 0.000 1.197 97 L CA -0.444 54.474 54.840 0.130 0.000 1.070 97 L CB -0.720 41.420 42.059 0.136 0.000 1.349 97 L HN 0.765 nan 8.230 nan 0.000 0.422 98 G N 0.538 109.380 108.800 0.069 0.000 2.312 98 G HA2 0.064 4.024 3.960 0.000 0.000 0.347 98 G HA3 0.064 4.024 3.960 0.000 0.000 0.347 98 G C -0.651 174.271 174.900 0.036 0.000 1.564 98 G CA -0.375 44.752 45.100 0.046 0.000 0.981 98 G HN 0.419 nan 8.290 nan 0.000 0.678 99 S N 0.232 115.944 115.700 0.019 0.000 2.624 99 S HA 0.700 5.171 4.470 0.000 0.000 0.263 99 S C 0.164 174.762 174.600 -0.003 0.000 1.287 99 S CA -0.362 57.842 58.200 0.006 0.000 0.990 99 S CB 1.518 64.716 63.200 -0.003 0.000 0.950 99 S HN 0.760 nan 8.310 nan 0.000 0.561 100 N N 0.797 119.485 118.700 -0.019 0.000 2.732 100 N HA 0.335 5.075 4.740 0.000 0.000 0.235 100 N C -1.660 173.821 175.510 -0.049 0.000 1.466 100 N CA -0.105 52.922 53.050 -0.037 0.000 0.751 100 N CB 0.572 39.038 38.487 -0.035 0.000 1.317 100 N HN 0.566 nan 8.380 nan 0.000 0.525 101 L N -0.534 120.661 121.223 -0.047 0.000 2.330 101 L HA 0.699 5.039 4.340 0.000 0.000 0.271 101 L C 1.548 178.407 176.870 -0.019 0.000 1.013 101 L CA -0.440 54.386 54.840 -0.024 0.000 0.816 101 L CB 1.527 43.588 42.059 0.004 0.000 1.287 101 L HN 0.414 nan 8.230 nan 0.000 0.435 102 G N 1.067 109.891 108.800 0.040 0.000 2.672 102 G HA2 -0.408 3.552 3.960 0.000 0.000 0.324 102 G HA3 -0.408 3.552 3.960 0.000 0.000 0.324 102 G C 1.005 175.992 174.900 0.145 0.000 1.286 102 G CA 0.825 45.997 45.100 0.120 0.000 1.004 102 G HN 1.021 nan 8.290 nan 0.000 0.548 103 H N 1.698 120.891 119.070 0.205 0.000 2.456 103 H HA 0.020 4.576 4.556 0.000 0.000 0.296 103 H C 2.179 177.700 175.328 0.322 0.000 1.079 103 H CA 1.879 58.092 56.048 0.275 0.000 1.322 103 H CB -0.520 29.320 29.762 0.131 0.000 1.388 103 H HN 0.785 nan 8.280 nan 0.000 0.538 104 E N 1.060 120.979 120.200 -0.469 0.000 2.160 104 E HA -0.102 4.248 4.350 0.000 0.000 0.195 104 E C 2.392 179.001 176.600 0.015 0.000 0.991 104 E CA 1.054 57.321 56.400 -0.222 0.000 0.810 104 E CB -0.104 29.451 29.700 -0.242 0.000 0.742 104 E HN 0.532 nan 8.360 nan 0.000 0.466 105 I N 0.024 120.587 120.570 -0.011 0.000 2.315 105 I HA -0.278 3.892 4.170 0.000 0.000 0.251 105 I C 1.907 177.953 176.117 -0.119 0.000 1.125 105 I CA 1.302 62.552 61.300 -0.084 0.000 1.392 105 I CB -0.391 37.517 38.000 -0.154 0.000 1.065 105 I HN 0.228 nan 8.210 nan 0.000 0.424 106 W N 0.647 121.836 121.300 -0.186 0.000 2.355 106 W HA -0.188 4.472 4.660 0.000 0.000 0.309 106 W C 2.087 178.353 176.519 -0.422 0.000 1.206 106 W CA 1.259 58.396 57.345 -0.348 0.000 1.284 106 W CB -0.686 28.448 29.460 -0.545 0.000 1.145 106 W HN 0.232 nan 8.180 nan 0.000 0.502 107 H N -1.707 117.471 119.070 0.179 0.000 2.568 107 H HA 0.257 4.813 4.556 0.000 0.000 0.302 107 H C 0.175 175.459 175.328 -0.074 0.000 1.065 107 H CA -0.048 56.055 56.048 0.093 0.000 1.140 107 H CB -0.074 29.779 29.762 0.152 0.000 1.474 107 H HN -0.238 nan 8.280 nan 0.000 0.545 108 S N 0.319 115.949 115.700 -0.116 0.000 2.452 108 S HA 0.307 4.777 4.470 0.000 0.000 0.284 108 S C 1.641 176.035 174.600 -0.344 0.000 1.171 108 S CA -0.363 57.743 58.200 -0.156 0.000 1.064 108 S CB 0.852 63.995 63.200 -0.095 0.000 0.967 108 S HN 0.571 nan 8.310 nan 0.000 0.484 109 G N 3.472 112.140 108.800 -0.219 0.000 2.403 109 G HA2 -0.116 3.845 3.960 0.000 0.000 0.216 109 G HA3 -0.116 3.845 3.960 0.000 0.000 0.216 109 G C 1.283 176.155 174.900 -0.047 0.000 1.154 109 G CA 1.109 46.147 45.100 -0.104 0.000 0.784 109 G HN 0.704 nan 8.290 nan 0.000 0.538 110 T N 1.067 115.605 114.554 -0.027 0.000 2.652 110 T HA -0.150 4.200 4.350 0.000 0.000 0.267 110 T C 2.539 177.220 174.700 -0.032 0.000 1.039 110 T CA 1.460 63.556 62.100 -0.008 0.000 1.153 110 T CB -0.364 68.509 68.868 0.009 0.000 0.863 110 T HN 0.051 nan 8.240 nan 0.000 0.428 111 V N 1.673 121.543 119.914 -0.074 0.000 2.343 111 V HA -0.164 3.956 4.120 0.000 0.000 0.247 111 V C 2.881 178.915 176.094 -0.101 0.000 1.051 111 V CA 1.588 63.830 62.300 -0.097 0.000 1.036 111 V CB -1.267 30.472 31.823 -0.139 0.000 0.654 111 V HN 0.543 nan 8.190 nan 0.000 0.451 112 A N 0.177 122.920 122.820 -0.128 0.000 1.917 112 A HA -0.215 4.105 4.320 0.000 0.000 0.219 112 A C 2.451 180.010 177.584 -0.042 0.000 1.182 112 A CA 2.398 54.373 52.037 -0.103 0.000 0.633 112 A CB -0.868 18.060 19.000 -0.120 0.000 0.819 112 A HN 0.593 nan 8.150 nan 0.000 0.448 113 A N -0.256 122.556 122.820 -0.013 0.000 1.877 113 A HA 0.125 4.445 4.320 0.000 0.000 0.216 113 A C 2.543 180.142 177.584 0.025 0.000 1.186 113 A CA 2.332 54.381 52.037 0.020 0.000 0.620 113 A CB -1.109 17.909 19.000 0.031 0.000 0.822 113 A HN 1.136 nan 8.150 nan 0.000 0.443 114 A N -0.218 122.612 122.820 0.015 0.000 1.877 114 A HA -0.190 4.130 4.320 0.000 0.000 0.216 114 A C 2.139 179.737 177.584 0.022 0.000 1.186 114 A CA 2.134 54.190 52.037 0.031 0.000 0.620 114 A CB -0.502 18.508 19.000 0.017 0.000 0.822 114 A HN 0.576 nan 8.150 nan 0.000 0.443 115 K N -0.875 119.509 120.400 -0.026 0.000 2.063 115 K HA -0.260 4.060 4.320 0.000 0.000 0.208 115 K C 2.263 178.848 176.600 -0.026 0.000 1.048 115 K CA 1.826 58.092 56.287 -0.035 0.000 0.928 115 K CB -0.155 32.289 32.500 -0.092 0.000 0.713 115 K HN 0.409 nan 8.250 nan 0.000 0.442 116 Q N 0.169 119.933 119.800 -0.061 0.000 2.124 116 Q HA -0.077 4.264 4.340 0.000 0.000 0.202 116 Q C 1.840 177.757 176.000 -0.138 0.000 0.977 116 Q CA 2.147 57.851 55.803 -0.164 0.000 0.850 116 Q CB -0.708 27.973 28.738 -0.095 0.000 0.901 116 Q HN 0.447 nan 8.270 nan 0.000 0.429 117 G N -0.962 107.868 108.800 0.049 0.000 2.422 117 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 117 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 117 G C 1.270 176.234 174.900 0.106 0.000 1.146 117 G CA 0.832 46.019 45.100 0.145 0.000 0.769 117 G HN 0.480 nan 8.290 nan 0.000 0.547 118 Y N 1.016 121.282 120.300 -0.058 0.000 2.200 118 Y HA 0.047 4.597 4.550 0.000 0.000 0.290 118 Y C 2.589 178.438 175.900 -0.086 0.000 1.137 118 Y CA 1.093 59.149 58.100 -0.073 0.000 1.163 118 Y CB -0.162 38.250 38.460 -0.080 0.000 0.988 118 Y HN 0.092 nan 8.280 nan 0.000 0.518 119 L N -1.372 119.806 121.223 -0.077 0.000 2.265 119 L HA -0.218 4.122 4.340 0.000 0.000 0.215 119 L C 1.266 178.003 176.870 -0.222 0.000 1.117 119 L CA 0.783 55.497 54.840 -0.209 0.000 0.782 119 L CB -0.485 41.384 42.059 -0.317 0.000 0.914 119 L HN 0.157 nan 8.230 nan 0.000 0.441 120 F N -0.077 119.827 119.950 -0.078 0.000 2.731 120 F HA 0.251 4.778 4.527 0.000 0.000 0.304 120 F C 1.743 177.471 175.800 -0.120 0.000 1.133 120 F CA 0.198 58.150 58.000 -0.080 0.000 1.380 120 F CB -0.420 38.551 39.000 -0.048 0.000 1.079 120 F HN 0.134 nan 8.300 nan 0.000 0.550 121 G N 0.333 109.100 108.800 -0.055 0.000 2.141 121 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 121 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 121 G C 0.186 174.993 174.900 -0.156 0.000 0.982 121 G CA 0.099 45.108 45.100 -0.151 0.000 0.662 121 G HN 0.289 nan 8.290 nan 0.000 0.527 122 L N 0.216 121.370 121.223 -0.115 0.000 2.376 122 L HA 0.728 5.068 4.340 0.000 0.000 0.267 122 L C 0.724 177.508 176.870 -0.144 0.000 1.035 122 L CA -0.986 53.795 54.840 -0.097 0.000 0.800 122 L CB 1.618 43.669 42.059 -0.014 0.000 1.290 122 L HN 0.089 nan 8.230 nan 0.000 0.462 123 S N 0.035 115.593 115.700 -0.237 0.000 2.585 123 S HA 0.761 5.231 4.470 0.000 0.000 0.277 123 S C -0.282 174.105 174.600 -0.355 0.000 1.241 123 S CA -0.529 57.354 58.200 -0.528 0.000 1.041 123 S CB 1.623 64.129 63.200 -1.158 0.000 0.987 123 S HN 0.675 nan 8.310 nan 0.000 0.512 124 A N 1.259 123.940 122.820 -0.231 0.000 2.594 124 A HA 0.944 5.264 4.320 0.000 0.000 0.291 124 A C -1.309 176.407 177.584 0.221 0.000 1.105 124 A CA -0.627 51.436 52.037 0.044 0.000 0.694 124 A CB 1.370 20.419 19.000 0.081 0.000 1.291 124 A HN 1.208 nan 8.150 nan 0.000 0.410 125 A N -0.461 122.491 122.820 0.221 0.000 2.574 125 A HA 0.913 5.233 4.320 0.000 0.000 0.297 125 A C -0.505 177.130 177.584 0.085 0.000 1.062 125 A CA 0.103 52.224 52.037 0.140 0.000 0.686 125 A CB 1.179 20.282 19.000 0.172 0.000 1.285 125 A HN 2.528 nan 8.150 nan 0.000 0.403 126 A N 0.772 123.529 122.820 -0.105 0.000 2.337 126 A HA 0.878 5.198 4.320 0.000 0.000 0.329 126 A C -1.215 176.232 177.584 -0.229 0.000 1.146 126 A CA -0.368 51.650 52.037 -0.033 0.000 0.800 126 A CB 0.473 19.442 19.000 -0.052 0.000 1.220 126 A HN 0.829 nan 8.150 nan 0.000 0.472 127 F N 1.123 121.076 119.950 0.005 0.000 2.507 127 F HA 0.626 5.153 4.527 0.000 0.000 0.325 127 F C 0.523 176.337 175.800 0.024 0.000 1.116 127 F CA -0.072 57.939 58.000 0.019 0.000 0.930 127 F CB 2.753 41.771 39.000 0.029 0.000 1.146 127 F HN 0.497 nan 8.300 nan 0.000 0.447 128 S N 1.647 117.443 115.700 0.160 0.000 2.564 128 S HA 0.684 5.154 4.470 0.000 0.000 0.274 128 S C -1.617 173.043 174.600 0.100 0.000 1.124 128 S CA -0.811 57.457 58.200 0.114 0.000 0.869 128 S CB 2.441 65.669 63.200 0.046 0.000 1.105 128 S HN 0.447 nan 8.310 nan 0.000 0.472 129 V N 3.238 123.206 119.914 0.091 0.000 2.525 129 V HA 0.539 4.659 4.120 0.000 0.000 0.299 129 V C -2.866 173.236 176.094 0.014 0.000 1.034 129 V CA -2.366 59.961 62.300 0.045 0.000 0.863 129 V CB 1.925 33.777 31.823 0.048 0.000 0.999 129 V HN 0.612 nan 8.190 nan 0.000 0.423 130 P HA 0.233 nan 4.420 nan 0.000 0.267 130 P C 0.702 177.985 177.300 -0.029 0.000 1.205 130 P CA 0.193 63.282 63.100 -0.019 0.000 0.765 130 P CB 0.827 32.505 31.700 -0.035 0.000 0.828 131 L N 2.764 123.979 121.223 -0.014 0.000 2.049 131 L HA -0.034 4.306 4.340 0.000 0.000 0.203 131 L C 0.612 177.464 176.870 -0.030 0.000 1.074 131 L CA 0.763 55.591 54.840 -0.020 0.000 0.749 131 L CB -0.806 41.254 42.059 0.001 0.000 0.907 131 L HN 0.521 nan 8.230 nan 0.000 0.439 132 N N 0.255 118.941 118.700 -0.023 0.000 2.714 132 N HA -0.248 4.492 4.740 0.000 0.000 0.252 132 N C 0.901 176.395 175.510 -0.028 0.000 1.014 132 N CA 0.052 53.086 53.050 -0.028 0.000 0.735 132 N CB -1.023 37.439 38.487 -0.042 0.000 0.924 132 N HN 0.674 nan 8.380 nan 0.000 0.540 133 G N -0.899 107.890 108.800 -0.018 0.000 2.184 133 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 133 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 133 G C -0.038 174.850 174.900 -0.021 0.000 0.975 133 G CA 1.112 46.202 45.100 -0.017 0.000 0.642 133 G HN 0.621 nan 8.290 nan 0.000 0.536 134 E N -1.029 119.153 120.200 -0.030 0.000 2.264 134 E HA 0.624 4.974 4.350 0.000 0.000 0.260 134 E C -0.565 176.012 176.600 -0.038 0.000 0.961 134 E CA -0.772 55.606 56.400 -0.037 0.000 0.834 134 E CB 2.732 32.401 29.700 -0.052 0.000 1.230 134 E HN 0.418 nan 8.360 nan 0.000 0.412 135 V N 2.816 122.704 119.914 -0.043 0.000 2.350 135 V HA 0.290 4.410 4.120 0.000 0.000 0.276 135 V C -2.254 173.773 176.094 -0.112 0.000 1.028 135 V CA -2.047 60.226 62.300 -0.046 0.000 0.860 135 V CB 0.959 32.774 31.823 -0.013 0.000 0.990 135 V HN 0.522 nan 8.190 nan 0.000 0.453 136 P HA 0.092 nan 4.420 nan 0.000 0.264 136 P C -0.981 176.031 177.300 -0.480 0.000 1.183 136 P CA 0.179 63.039 63.100 -0.400 0.000 0.763 136 P CB 0.622 31.956 31.700 -0.610 0.000 0.807 137 D N 2.291 122.465 120.400 -0.376 0.000 2.467 137 D HA 0.149 4.790 4.640 0.000 0.000 0.220 137 D C 0.516 176.692 176.300 -0.208 0.000 1.103 137 D CA -0.663 53.210 54.000 -0.212 0.000 0.886 137 D CB -0.385 40.364 40.800 -0.085 0.000 1.025 137 D HN 0.156 nan 8.370 nan 0.000 0.514 138 F N 1.950 121.940 119.950 0.066 0.000 2.451 138 F HA -0.016 4.511 4.527 0.000 0.000 0.299 138 F C 2.361 178.209 175.800 0.080 0.000 1.101 138 F CA 0.576 58.621 58.000 0.075 0.000 1.436 138 F CB 0.113 39.159 39.000 0.075 0.000 1.074 138 F HN 0.488 nan 8.300 nan 0.000 0.553 139 A N 0.120 123.059 122.820 0.199 0.000 1.929 139 A HA 0.034 4.354 4.320 0.000 0.000 0.216 139 A C 2.496 180.157 177.584 0.128 0.000 1.176 139 A CA 1.475 53.599 52.037 0.145 0.000 0.628 139 A CB -1.313 17.749 19.000 0.102 0.000 0.816 139 A HN 0.362 nan 8.150 nan 0.000 0.444 140 G N -0.670 108.196 108.800 0.110 0.000 2.464 140 G HA2 0.039 3.999 3.960 0.000 0.000 0.217 140 G HA3 0.039 3.999 3.960 0.000 0.000 0.217 140 G C 1.423 176.457 174.900 0.223 0.000 1.138 140 G CA 0.699 45.877 45.100 0.130 0.000 0.793 140 G HN 0.406 nan 8.290 nan 0.000 0.539 141 L N -0.450 120.896 121.223 0.206 0.000 2.375 141 L HA 0.190 4.530 4.340 0.000 0.000 0.215 141 L C 2.733 179.797 176.870 0.324 0.000 1.108 141 L CA 0.117 55.138 54.840 0.300 0.000 0.830 141 L CB -0.213 41.971 42.059 0.208 0.000 0.959 141 L HN 0.161 nan 8.230 nan 0.000 0.457 142 R N 1.055 121.700 120.500 0.242 0.000 2.112 142 R HA -0.217 4.123 4.340 0.000 0.000 0.242 142 R C -0.509 175.862 176.300 0.118 0.000 1.137 142 R CA 2.257 58.461 56.100 0.173 0.000 0.944 142 R CB -1.209 29.170 30.300 0.131 0.000 0.857 142 R HN 0.192 nan 8.270 nan 0.000 0.435 143 P HA -0.166 nan 4.420 nan 0.000 0.216 143 P C 0.279 177.457 177.300 -0.203 0.000 1.150 143 P CA 1.526 64.548 63.100 -0.130 0.000 0.843 143 P CB -0.212 31.332 31.700 -0.260 0.000 0.787 144 W N -1.131 120.219 121.300 0.083 0.000 2.518 144 W HA 0.071 4.732 4.660 0.000 0.000 0.273 144 W C 2.138 178.727 176.519 0.116 0.000 1.247 144 W CA 0.292 57.696 57.345 0.098 0.000 1.288 144 W CB -0.913 28.609 29.460 0.103 0.000 1.107 144 W HN -0.122 nan 8.180 nan 0.000 0.586 145 L N -0.381 121.011 121.223 0.282 0.000 2.072 145 L HA -0.173 4.167 4.340 0.000 0.000 0.205 145 L C 2.271 179.219 176.870 0.130 0.000 1.079 145 L CA 1.016 55.966 54.840 0.184 0.000 0.752 145 L CB -0.894 41.214 42.059 0.082 0.000 0.906 145 L HN 0.011 nan 8.230 nan 0.000 0.436 146 L N -0.557 120.747 121.223 0.135 0.000 2.046 146 L HA -0.207 4.133 4.340 0.000 0.000 0.208 146 L C 2.817 179.773 176.870 0.143 0.000 1.077 146 L CA 1.359 56.322 54.840 0.206 0.000 0.747 146 L CB -0.500 41.649 42.059 0.149 0.000 0.896 146 L HN 0.221 nan 8.230 nan 0.000 0.432 147 R N -0.742 119.779 120.500 0.035 0.000 2.092 147 R HA -0.108 4.232 4.340 0.000 0.000 0.231 147 R C 2.298 178.547 176.300 -0.084 0.000 1.119 147 R CA 1.776 57.851 56.100 -0.042 0.000 0.970 147 R CB -0.541 29.681 30.300 -0.129 0.000 0.864 147 R HN 0.316 nan 8.270 nan 0.000 0.440 148 T N 1.502 116.065 114.554 0.015 0.000 2.746 148 T HA -0.073 4.277 4.350 0.000 0.000 0.267 148 T C 1.855 176.515 174.700 -0.066 0.000 1.039 148 T CA 0.976 63.072 62.100 -0.007 0.000 1.142 148 T CB -0.114 68.926 68.868 0.286 0.000 0.866 148 T HN 0.115 nan 8.240 nan 0.000 0.444 149 L N 0.559 121.740 121.223 -0.070 0.000 2.083 149 L HA -0.095 4.245 4.340 0.000 0.000 0.209 149 L C 2.797 179.411 176.870 -0.426 0.000 1.083 149 L CA 1.210 55.866 54.840 -0.307 0.000 0.752 149 L CB -0.412 41.259 42.059 -0.647 0.000 0.899 149 L HN 0.199 nan 8.230 nan 0.000 0.433 150 E N -0.118 119.925 120.200 -0.262 0.000 2.085 150 E HA -0.184 4.166 4.350 0.000 0.000 0.194 150 E C 2.043 178.571 176.600 -0.120 0.000 0.994 150 E CA 1.918 58.266 56.400 -0.086 0.000 0.801 150 E CB -0.107 29.629 29.700 0.060 0.000 0.743 150 E HN 0.313 nan 8.360 nan 0.000 0.453 151 T N 0.639 115.076 114.554 -0.194 0.000 2.737 151 T HA -0.088 4.262 4.350 0.000 0.000 0.265 151 T C 1.867 176.486 174.700 -0.134 0.000 1.038 151 T CA 1.218 63.194 62.100 -0.207 0.000 1.144 151 T CB -0.248 68.324 68.868 -0.494 0.000 0.866 151 T HN 0.113 nan 8.240 nan 0.000 0.434 152 L N 0.518 121.619 121.223 -0.202 0.000 2.046 152 L HA 0.008 4.348 4.340 0.000 0.000 0.208 152 L C 2.224 178.889 176.870 -0.341 0.000 1.077 152 L CA 1.097 55.729 54.840 -0.345 0.000 0.747 152 L CB -0.583 41.275 42.059 -0.336 0.000 0.896 152 L HN 0.251 nan 8.230 nan 0.000 0.432 153 L N -0.390 120.747 121.223 -0.143 0.000 2.633 153 L HA -0.097 4.243 4.340 0.000 0.000 0.235 153 L C 1.899 178.804 176.870 0.059 0.000 1.163 153 L CA 0.587 55.439 54.840 0.019 0.000 0.859 153 L CB -0.331 41.709 42.059 -0.030 0.000 0.973 153 L HN 0.234 nan 8.230 nan 0.000 0.451 154 R N -0.981 119.524 120.500 0.008 0.000 2.437 154 R HA 0.276 4.616 4.340 0.000 0.000 0.257 154 R C 0.212 176.532 176.300 0.034 0.000 0.927 154 R CA -0.268 55.853 56.100 0.035 0.000 1.078 154 R CB 0.514 30.828 30.300 0.022 0.000 1.161 154 R HN 0.208 nan 8.270 nan 0.000 0.529 155 L N 1.459 122.689 121.223 0.011 0.000 2.452 155 L HA 0.118 4.458 4.340 0.000 0.000 0.267 155 L C 0.754 177.706 176.870 0.136 0.000 1.188 155 L CA -0.086 54.765 54.840 0.018 0.000 0.821 155 L CB 0.545 42.533 42.059 -0.118 0.000 1.102 155 L HN 0.101 nan 8.230 nan 0.000 0.470 156 E N 2.500 122.760 120.200 0.100 0.000 2.376 156 E HA 0.067 4.417 4.350 0.000 0.000 0.266 156 E C -0.613 176.103 176.600 0.194 0.000 1.009 156 E CA -0.287 56.180 56.400 0.111 0.000 0.902 156 E CB 0.633 30.368 29.700 0.058 0.000 0.972 156 E HN 0.380 nan 8.360 nan 0.000 0.439 157 R N 4.164 124.763 120.500 0.166 0.000 2.536 157 R HA 0.406 4.746 4.340 0.000 0.000 0.279 157 R C -1.827 174.516 176.300 0.072 0.000 1.001 157 R CA -1.607 54.579 56.100 0.144 0.000 1.027 157 R CB 0.472 30.820 30.300 0.080 0.000 1.096 157 R HN 0.532 nan 8.270 nan 0.000 0.502 158 P HA 0.276 nan 4.420 nan 0.000 0.279 158 P C -1.168 176.274 177.300 0.238 0.000 1.252 158 P CA -0.336 62.771 63.100 0.012 0.000 0.811 158 P CB 0.646 32.273 31.700 -0.122 0.000 1.035 159 F N -0.204 119.909 119.950 0.272 0.000 2.603 159 F HA 0.723 5.250 4.527 0.000 0.000 0.317 159 F C -1.607 174.253 175.800 0.099 0.000 1.066 159 F CA -1.778 56.328 58.000 0.178 0.000 0.941 159 F CB 1.134 40.193 39.000 0.098 0.000 1.291 159 F HN 0.138 nan 8.300 nan 0.000 0.472 160 L N 3.038 124.365 121.223 0.174 0.000 2.504 160 L HA 0.768 5.108 4.340 0.000 0.000 0.265 160 L C -1.820 175.067 176.870 0.029 0.000 0.975 160 L CA -0.534 54.267 54.840 -0.065 0.000 0.864 160 L CB 1.557 43.205 42.059 -0.685 0.000 1.212 160 L HN 0.638 nan 8.230 nan 0.000 0.416 161 V N 3.773 123.755 119.914 0.114 0.000 2.656 161 V HA 0.551 4.671 4.120 0.000 0.000 0.307 161 V C -0.545 175.495 176.094 -0.091 0.000 1.051 161 V CA -0.770 61.550 62.300 0.033 0.000 0.893 161 V CB 2.149 34.015 31.823 0.072 0.000 0.999 161 V HN 0.757 nan 8.190 nan 0.000 0.426 162 N N 2.842 121.473 118.700 -0.115 0.000 2.437 162 N HA 0.531 5.271 4.740 0.000 0.000 0.259 162 N C -1.080 174.299 175.510 -0.218 0.000 0.983 162 N CA -0.149 52.801 53.050 -0.167 0.000 0.937 162 N CB 1.507 39.917 38.487 -0.129 0.000 1.122 162 N HN 0.436 nan 8.380 nan 0.000 0.499 163 V N 3.857 123.570 119.914 -0.335 0.000 2.459 163 V HA 0.473 4.593 4.120 0.000 0.000 0.295 163 V C -0.254 175.728 176.094 -0.186 0.000 1.029 163 V CA -0.901 61.194 62.300 -0.341 0.000 0.874 163 V CB 1.464 32.902 31.823 -0.642 0.000 0.985 163 V HN 0.668 nan 8.190 nan 0.000 0.438 164 N N 4.314 122.939 118.700 -0.126 0.000 2.399 164 N HA 0.571 5.311 4.740 0.000 0.000 0.284 164 N C -1.494 173.985 175.510 -0.051 0.000 1.025 164 N CA -0.478 52.535 53.050 -0.061 0.000 0.885 164 N CB 2.526 40.973 38.487 -0.066 0.000 1.339 164 N HN 0.399 nan 8.380 nan 0.000 0.487 165 L N 3.985 125.207 121.223 -0.002 0.000 2.296 165 L HA 0.516 4.856 4.340 0.000 0.000 0.286 165 L C -2.012 174.805 176.870 -0.088 0.000 1.023 165 L CA -1.648 53.174 54.840 -0.029 0.000 0.812 165 L CB 1.424 43.523 42.059 0.066 0.000 1.223 165 L HN 0.300 nan 8.230 nan 0.000 0.421 166 P HA 0.145 nan 4.420 nan 0.000 0.274 166 P C 0.952 178.135 177.300 -0.195 0.000 1.237 166 P CA -0.465 62.524 63.100 -0.185 0.000 0.793 166 P CB 1.255 32.806 31.700 -0.247 0.000 0.977 167 L N 0.821 121.944 121.223 -0.166 0.000 2.021 167 L HA -0.165 4.175 4.340 0.000 0.000 0.215 167 L C 1.434 178.199 176.870 -0.175 0.000 1.074 167 L CA 1.887 56.630 54.840 -0.160 0.000 0.760 167 L CB -0.459 41.519 42.059 -0.136 0.000 0.889 167 L HN 0.426 nan 8.230 nan 0.000 0.433 168 R N -0.576 119.800 120.500 -0.206 0.000 2.494 168 R HA 0.292 4.632 4.340 0.000 0.000 0.284 168 R C -2.384 173.706 176.300 -0.350 0.000 1.525 168 R CA -1.656 54.318 56.100 -0.209 0.000 1.460 168 R CB 0.920 31.140 30.300 -0.133 0.000 1.134 168 R HN -0.002 nan 8.270 nan 0.000 0.592 169 P HA -0.017 nan 4.420 nan 0.000 0.269 169 P C -0.049 176.733 177.300 -0.864 0.000 1.215 169 P CA -0.087 62.423 63.100 -0.982 0.000 0.780 169 P CB 0.734 31.366 31.700 -1.781 0.000 0.898 170 K N 0.291 120.300 120.400 -0.651 0.000 2.517 170 K HA 0.491 4.811 4.320 0.000 0.000 0.210 170 K C 0.294 176.961 176.600 0.112 0.000 1.166 170 K CA -0.406 55.767 56.287 -0.189 0.000 1.030 170 K CB 0.537 32.905 32.500 -0.219 0.000 0.974 170 K HN 0.536 nan 8.250 nan 0.000 0.585 171 G N 0.758 109.598 108.800 0.066 0.000 2.441 171 G HA2 0.399 4.359 3.960 0.000 0.000 0.294 171 G HA3 0.399 4.359 3.960 0.000 0.000 0.294 171 G C -2.395 172.810 174.900 0.509 0.000 1.393 171 G CA -0.879 44.569 45.100 0.580 0.000 0.796 171 G HN 0.095 nan 8.290 nan 0.000 0.494 172 F N -0.220 119.881 119.950 0.253 0.000 2.551 172 F HA 0.890 5.418 4.527 0.000 0.000 0.316 172 F C -1.363 174.355 175.800 -0.136 0.000 1.089 172 F CA -1.176 56.858 58.000 0.057 0.000 0.915 172 F CB 2.171 41.197 39.000 0.043 0.000 1.186 172 F HN 0.495 nan 8.300 nan 0.000 0.456 173 L N 5.452 126.033 121.223 -1.071 0.000 2.526 173 L HA 0.386 4.726 4.340 0.000 0.000 0.263 173 L C -1.882 174.481 176.870 -0.845 0.000 0.943 173 L CA -0.488 53.922 54.840 -0.718 0.000 0.859 173 L CB 1.546 43.334 42.059 -0.453 0.000 1.313 173 L HN 0.684 nan 8.230 nan 0.000 0.406 174 W N 3.758 124.852 121.300 -0.343 0.000 2.266 174 W HA 0.540 5.200 4.660 0.000 0.000 0.317 174 W C 0.520 176.945 176.519 -0.158 0.000 1.310 174 W CA 0.203 57.426 57.345 -0.203 0.000 1.207 174 W CB 1.436 30.870 29.460 -0.043 0.000 1.199 174 W HN 0.612 nan 8.180 nan 0.000 0.544 175 T N 0.763 115.377 114.554 0.100 0.000 2.887 175 T HA 0.730 5.080 4.350 0.000 0.000 0.292 175 T C -0.560 174.177 174.700 0.062 0.000 1.087 175 T CA -1.429 60.702 62.100 0.052 0.000 1.009 175 T CB 1.932 70.802 68.868 0.002 0.000 1.203 175 T HN 0.548 nan 8.240 nan 0.000 0.518 176 R N 0.546 121.067 120.500 0.036 0.000 2.787 176 R HA 0.553 4.893 4.340 0.000 0.000 0.271 176 R C -0.275 176.039 176.300 0.024 0.000 0.993 176 R CA -1.005 55.108 56.100 0.022 0.000 0.993 176 R CB 1.273 31.578 30.300 0.008 0.000 1.155 176 R HN 0.780 nan 8.270 nan 0.000 0.486 177 Q N 1.568 121.379 119.800 0.018 0.000 2.330 177 Q HA 0.008 4.348 4.340 0.000 0.000 0.279 177 Q C -0.600 175.438 176.000 0.063 0.000 1.024 177 Q CA 0.120 55.943 55.803 0.033 0.000 0.900 177 Q CB 0.948 29.699 28.738 0.022 0.000 1.221 177 Q HN 0.657 nan 8.270 nan 0.000 0.396 178 S N 3.284 119.036 115.700 0.086 0.000 2.488 178 S HA 0.239 4.709 4.470 0.000 0.000 0.278 178 S C -0.678 174.008 174.600 0.143 0.000 1.259 178 S CA -0.637 57.628 58.200 0.108 0.000 1.061 178 S CB 0.253 63.530 63.200 0.128 0.000 0.910 178 S HN 0.452 nan 8.310 nan 0.000 0.491 179 V N 7.737 127.725 119.914 0.124 0.000 2.305 179 V HA 0.461 4.581 4.120 0.000 0.000 0.275 179 V C 0.167 176.336 176.094 0.126 0.000 1.020 179 V CA -0.639 61.750 62.300 0.148 0.000 0.811 179 V CB 0.676 32.572 31.823 0.123 0.000 1.031 179 V HN 0.832 nan 8.190 nan 0.000 0.439 180 R N 2.263 122.862 120.500 0.165 0.000 2.787 180 R HA 0.872 5.212 4.340 0.000 0.000 0.271 180 R C -0.016 176.373 176.300 0.148 0.000 0.993 180 R CA -0.553 55.606 56.100 0.099 0.000 0.993 180 R CB 2.189 32.498 30.300 0.014 0.000 1.155 180 R HN 0.697 nan 8.270 nan 0.000 0.486 181 A N 1.368 124.221 122.820 0.054 0.000 2.286 181 A HA 0.509 4.829 4.320 0.000 0.000 0.286 181 A C -1.220 176.384 177.584 0.033 0.000 1.097 181 A CA -0.085 52.007 52.037 0.091 0.000 0.821 181 A CB 0.391 19.408 19.000 0.029 0.000 1.076 181 A HN 0.581 nan 8.150 nan 0.000 0.490 182 Y N -0.788 119.483 120.300 -0.049 0.000 2.562 182 Y HA 0.508 5.058 4.550 -0.000 0.000 0.343 182 Y C 0.202 176.077 175.900 -0.042 0.000 1.025 182 Y CA -0.601 57.467 58.100 -0.054 0.000 1.082 182 Y CB 1.942 40.348 38.460 -0.091 0.000 1.264 182 Y HN 0.747 nan 8.280 nan 0.000 0.478 183 E N 0.927 121.172 120.200 0.075 0.000 2.129 183 E HA 0.473 4.823 4.350 0.000 0.000 0.268 183 E C -0.256 176.393 176.600 0.081 0.000 0.900 183 E CA -0.694 55.734 56.400 0.047 0.000 0.755 183 E CB 0.917 30.620 29.700 0.005 0.000 1.117 183 E HN 0.890 nan 8.360 nan 0.000 0.410 184 G N 2.134 110.969 108.800 0.058 0.000 2.441 184 G HA2 0.354 4.314 3.960 0.000 0.000 0.243 184 G HA3 0.354 4.314 3.960 0.000 0.000 0.243 184 G C -0.594 174.355 174.900 0.081 0.000 1.281 184 G CA -0.229 44.903 45.100 0.053 0.000 0.854 184 G HN 0.364 nan 8.290 nan 0.000 0.560 185 V N 2.317 122.306 119.914 0.125 0.000 2.567 185 V HA 0.307 4.427 4.120 0.000 0.000 0.298 185 V C -0.461 175.784 176.094 0.253 0.000 1.047 185 V CA -0.660 61.732 62.300 0.155 0.000 0.880 185 V CB 1.835 33.739 31.823 0.135 0.000 1.009 185 V HN 0.599 nan 8.190 nan 0.000 0.429 186 V N 6.231 126.293 119.914 0.247 0.000 2.378 186 V HA 0.530 4.650 4.120 0.000 0.000 0.288 186 V C -0.223 176.032 176.094 0.267 0.000 1.016 186 V CA -0.371 62.126 62.300 0.328 0.000 0.840 186 V CB 1.882 33.888 31.823 0.305 0.000 0.994 186 V HN 0.732 nan 8.190 nan 0.000 0.431 187 I N 7.374 128.122 120.570 0.296 0.000 2.337 187 I HA 0.345 4.515 4.170 0.000 0.000 0.285 187 I C -2.353 173.923 176.117 0.265 0.000 1.041 187 I CA -1.792 59.666 61.300 0.264 0.000 1.199 187 I CB 1.714 39.879 38.000 0.275 0.000 1.370 187 I HN 0.397 nan 8.210 nan 0.000 0.470 188 P HA 0.286 nan 4.420 nan 0.000 0.270 188 P C 0.083 177.261 177.300 -0.205 0.000 1.223 188 P CA -0.118 62.943 63.100 -0.066 0.000 0.785 188 P CB 0.914 32.590 31.700 -0.040 0.000 0.923 189 G N 0.043 108.453 108.800 -0.650 0.000 2.548 189 G HA2 0.605 4.565 3.960 0.000 0.000 0.301 189 G HA3 0.605 4.565 3.960 0.000 0.000 0.301 189 G C -2.017 171.992 174.900 -1.485 0.000 1.349 189 G CA -0.729 43.824 45.100 -0.912 0.000 0.792 189 G HN 0.544 nan 8.290 nan 0.000 0.481 190 E N -0.141 119.354 120.200 -1.175 0.000 2.343 190 E HA 0.485 4.835 4.350 0.000 0.000 0.278 190 E C -1.464 175.035 176.600 -0.170 0.000 0.910 190 E CA -0.988 54.979 56.400 -0.721 0.000 0.757 190 E CB 2.251 31.737 29.700 -0.358 0.000 1.218 190 E HN 0.528 nan 8.360 nan 0.000 0.435 191 D N 1.804 122.277 120.400 0.121 0.000 2.398 191 D HA 0.092 4.732 4.640 0.000 0.000 0.247 191 D C -1.169 175.180 176.300 0.080 0.000 1.227 191 D CA -1.894 52.242 54.000 0.227 0.000 0.980 191 D CB 0.069 40.977 40.800 0.180 0.000 1.106 191 D HN 0.246 nan 8.370 nan 0.000 0.493 192 P HA -0.143 nan 4.420 nan 0.000 0.223 192 P C 0.958 178.268 177.300 0.017 0.000 1.144 192 P CA 1.189 64.310 63.100 0.036 0.000 0.783 192 P CB 0.021 31.741 31.700 0.034 0.000 0.771 193 M N -1.664 117.946 119.600 0.017 0.000 2.505 193 M HA 0.257 4.737 4.480 0.000 0.000 0.230 193 M C 1.401 177.696 176.300 -0.009 0.000 1.153 193 M CA 0.709 56.012 55.300 0.004 0.000 0.997 193 M CB -0.290 32.314 32.600 0.006 0.000 1.606 193 M HN 0.051 nan 8.290 nan 0.000 0.481 194 G N 1.448 110.237 108.800 -0.019 0.000 2.347 194 G HA2 -0.284 3.676 3.960 0.000 0.000 0.247 194 G HA3 -0.284 3.676 3.960 0.000 0.000 0.247 194 G C 0.327 175.186 174.900 -0.068 0.000 1.037 194 G CA -0.097 44.976 45.100 -0.044 0.000 0.622 194 G HN 0.480 nan 8.290 nan 0.000 0.521 195 R N 2.221 122.693 120.500 -0.045 0.000 2.538 195 R HA 0.323 4.663 4.340 0.000 0.000 0.282 195 R C -2.047 174.178 176.300 -0.126 0.000 1.009 195 R CA -0.364 55.703 56.100 -0.056 0.000 1.063 195 R CB 0.370 30.662 30.300 -0.012 0.000 0.945 195 R HN 0.323 nan 8.270 nan 0.000 0.414 196 P HA 0.186 nan 4.420 nan 0.000 0.279 196 P C -1.079 175.981 177.300 -0.399 0.000 1.252 196 P CA -0.155 62.699 63.100 -0.410 0.000 0.811 196 P CB 0.819 32.309 31.700 -0.350 0.000 1.035 197 F N -0.728 118.897 119.950 -0.541 0.000 2.923 197 F HA 0.697 5.224 4.527 -0.000 0.000 0.323 197 F C -1.859 173.374 175.800 -0.945 0.000 1.189 197 F CA -1.643 55.985 58.000 -0.620 0.000 0.930 197 F CB 0.592 39.326 39.000 -0.444 0.000 1.414 197 F HN 0.132 nan 8.300 nan 0.000 0.496 198 Y N -0.349 119.986 120.300 0.059 0.000 2.457 198 Y HA 0.472 5.023 4.550 0.001 0.000 0.343 198 Y C -1.469 174.173 175.900 -0.429 0.000 0.994 198 Y CA -1.220 56.780 58.100 -0.167 0.000 1.031 198 Y CB 1.878 40.167 38.460 -0.285 0.000 1.246 198 Y HN 0.683 nan 8.280 nan 0.000 0.449 199 W N 3.404 124.674 121.300 -0.051 0.000 2.469 199 W HA 0.627 5.287 4.660 -0.001 0.000 0.320 199 W C -1.119 175.305 176.519 -0.157 0.000 1.086 199 W CA -0.560 56.709 57.345 -0.127 0.000 1.211 199 W CB 1.071 30.557 29.460 0.043 0.000 1.298 199 W HN 0.360 nan 8.180 nan 0.000 0.525 200 F N 2.463 122.673 119.950 0.432 0.000 2.436 200 F HA 0.577 5.104 4.527 0.001 0.000 0.340 200 F C 0.609 176.531 175.800 0.203 0.000 1.113 200 F CA -1.037 57.110 58.000 0.245 0.000 1.022 200 F CB 1.717 40.811 39.000 0.158 0.000 1.128 200 F HN 0.411 nan 8.300 nan 0.000 0.466 201 A N 4.210 127.237 122.820 0.344 0.000 3.415 201 A HA 0.368 4.689 4.320 0.000 0.000 0.244 201 A C -2.792 174.897 177.584 0.175 0.000 0.988 201 A CA -1.159 51.000 52.037 0.204 0.000 0.991 201 A CB -0.419 18.659 19.000 0.130 0.000 1.240 201 A HN 0.356 nan 8.150 nan 0.000 0.541 202 P HA 0.329 nan 4.420 nan 0.000 0.268 202 P C -0.564 176.899 177.300 0.271 0.000 1.205 202 P CA 0.256 63.474 63.100 0.196 0.000 0.771 202 P CB 0.724 32.503 31.700 0.131 0.000 0.858 203 R N 2.374 122.994 120.500 0.201 0.000 2.744 203 R HA 0.648 4.988 4.340 0.000 0.000 0.279 203 R C -2.795 173.261 176.300 -0.408 0.000 0.977 203 R CA -2.588 53.520 56.100 0.014 0.000 0.906 203 R CB 1.159 31.454 30.300 -0.008 0.000 1.197 203 R HN 0.223 nan 8.270 nan 0.000 0.463 204 P HA 0.020 nan 4.420 nan 0.000 0.268 204 P C 0.485 177.547 177.300 -0.397 0.000 1.204 204 P CA -0.200 62.347 63.100 -0.921 0.000 0.768 204 P CB 0.919 32.252 31.700 -0.611 0.000 0.842 205 L N 1.650 122.688 121.223 -0.309 0.000 2.362 205 L HA -0.067 4.273 4.340 0.000 0.000 0.219 205 L C 1.385 178.191 176.870 -0.106 0.000 1.134 205 L CA 1.365 56.114 54.840 -0.152 0.000 0.807 205 L CB -0.682 41.316 42.059 -0.102 0.000 0.927 205 L HN 0.565 nan 8.230 nan 0.000 0.447 206 K N -1.479 118.852 120.400 -0.114 0.000 2.507 206 K HA 0.437 4.757 4.320 0.000 0.000 0.284 206 K C -1.090 175.480 176.600 -0.049 0.000 1.038 206 K CA -0.945 55.304 56.287 -0.063 0.000 0.903 206 K CB 1.282 33.757 32.500 -0.041 0.000 1.531 206 K HN -0.226 nan 8.250 nan 0.000 0.430 207 E N 0.370 120.564 120.200 -0.011 0.000 2.318 207 E HA 0.354 4.704 4.350 0.000 0.000 0.265 207 E C -0.366 176.264 176.600 0.051 0.000 1.069 207 E CA -0.857 55.557 56.400 0.024 0.000 0.893 207 E CB 1.307 31.036 29.700 0.049 0.000 1.076 207 E HN 0.610 nan 8.360 nan 0.000 0.414 208 A N 2.507 125.384 122.820 0.094 0.000 2.565 208 A HA -0.051 4.269 4.320 0.000 0.000 0.237 208 A C 0.108 177.765 177.584 0.121 0.000 1.053 208 A CA 0.313 52.426 52.037 0.127 0.000 0.755 208 A CB -0.057 19.055 19.000 0.187 0.000 0.980 208 A HN 0.564 nan 8.150 nan 0.000 0.506 209 E N 1.031 121.251 120.200 0.033 0.000 2.373 209 E HA 0.154 4.504 4.350 0.000 0.000 0.263 209 E C 0.162 176.597 176.600 -0.276 0.000 1.073 209 E CA -0.316 56.028 56.400 -0.094 0.000 0.894 209 E CB 0.707 30.357 29.700 -0.084 0.000 1.008 209 E HN 0.773 nan 8.360 nan 0.000 0.420 210 E N 0.520 120.333 120.200 -0.644 0.000 2.414 210 E HA 0.066 4.416 4.350 0.000 0.000 0.263 210 E C 0.514 176.720 176.600 -0.656 0.000 1.000 210 E CA 0.790 56.388 56.400 -1.337 0.000 0.914 210 E CB 0.197 29.108 29.700 -1.316 0.000 0.948 210 E HN 0.704 nan 8.360 nan 0.000 0.444 211 G N 3.029 111.546 108.800 -0.471 0.000 2.176 211 G HA2 -0.262 3.698 3.960 0.000 0.000 0.232 211 G HA3 -0.262 3.698 3.960 0.000 0.000 0.232 211 G C 0.272 175.173 174.900 0.003 0.000 0.986 211 G CA 0.280 45.293 45.100 -0.145 0.000 0.643 211 G HN 0.812 nan 8.290 nan 0.000 0.522 212 T N -1.047 113.548 114.554 0.069 0.000 2.927 212 T HA 0.536 4.886 4.350 0.000 0.000 0.281 212 T C 1.397 176.186 174.700 0.149 0.000 0.998 212 T CA 0.538 62.697 62.100 0.099 0.000 1.019 212 T CB 1.675 70.603 68.868 0.100 0.000 1.061 212 T HN 0.175 nan 8.240 nan 0.000 0.518 213 D N 1.302 121.753 120.400 0.084 0.000 2.104 213 D HA -0.195 4.445 4.640 0.000 0.000 0.194 213 D C 1.923 178.266 176.300 0.073 0.000 0.994 213 D CA 1.237 55.267 54.000 0.049 0.000 0.830 213 D CB -0.359 40.445 40.800 0.007 0.000 0.959 213 D HN 0.613 nan 8.370 nan 0.000 0.452 214 R N -0.867 119.694 120.500 0.100 0.000 2.083 214 R HA -0.107 4.233 4.340 0.000 0.000 0.237 214 R C 2.263 178.634 176.300 0.118 0.000 1.137 214 R CA 1.522 57.678 56.100 0.095 0.000 0.951 214 R CB -0.641 29.728 30.300 0.115 0.000 0.851 214 R HN 0.326 nan 8.270 nan 0.000 0.434 215 W N 1.229 122.535 121.300 0.010 0.000 2.335 215 W HA -0.232 4.428 4.660 0.000 0.000 0.311 215 W C 2.248 178.789 176.519 0.037 0.000 1.213 215 W CA 2.057 59.413 57.345 0.018 0.000 1.274 215 W CB -0.458 29.015 29.460 0.021 0.000 1.148 215 W HN 0.142 nan 8.180 nan 0.000 0.498 216 A N 0.394 123.362 122.820 0.247 0.000 1.859 216 A HA -0.309 4.011 4.320 0.000 0.000 0.218 216 A C 2.158 179.709 177.584 -0.055 0.000 1.209 216 A CA 3.490 55.607 52.037 0.133 0.000 0.639 216 A CB -1.791 17.285 19.000 0.126 0.000 0.835 216 A HN 0.707 nan 8.150 nan 0.000 0.450 217 V N -2.350 117.517 119.914 -0.078 0.000 2.490 217 V HA -0.049 4.071 4.120 0.000 0.000 0.250 217 V C 2.489 178.452 176.094 -0.219 0.000 1.061 217 V CA 2.001 64.215 62.300 -0.143 0.000 1.064 217 V CB -1.514 30.246 31.823 -0.104 0.000 0.670 217 V HN 0.629 nan 8.190 nan 0.000 0.461 218 A N -0.077 122.604 122.820 -0.231 0.000 1.902 218 A HA -0.173 4.147 4.320 0.000 0.000 0.217 218 A C 2.165 179.510 177.584 -0.399 0.000 1.181 218 A CA 1.791 53.663 52.037 -0.275 0.000 0.623 218 A CB -0.575 18.271 19.000 -0.258 0.000 0.818 218 A HN 0.597 nan 8.150 nan 0.000 0.443 219 Q N -1.379 118.079 119.800 -0.569 0.000 2.488 219 Q HA 0.123 4.463 4.340 0.000 0.000 0.211 219 Q C 1.210 176.751 176.000 -0.765 0.000 0.967 219 Q CA 0.888 56.286 55.803 -0.676 0.000 0.926 219 Q CB -0.184 28.069 28.738 -0.809 0.000 0.992 219 Q HN 1.087 nan 8.270 nan 0.000 0.506 220 G N 0.181 108.615 108.800 -0.610 0.000 2.134 220 G HA2 -0.219 3.741 3.960 0.000 0.000 0.209 220 G HA3 -0.219 3.741 3.960 0.000 0.000 0.209 220 G C -0.371 174.123 174.900 -0.677 0.000 0.993 220 G CA -0.364 44.373 45.100 -0.605 0.000 0.669 220 G HN 0.193 nan 8.290 nan 0.000 0.519 221 F N -0.011 119.765 119.950 -0.289 0.000 2.425 221 F HA 0.648 5.175 4.527 0.000 0.000 0.331 221 F C 0.922 176.550 175.800 -0.287 0.000 1.085 221 F CA -1.247 56.589 58.000 -0.273 0.000 1.028 221 F CB 1.705 40.579 39.000 -0.209 0.000 1.177 221 F HN -0.039 nan 8.300 nan 0.000 0.487 222 V N 1.963 121.835 119.914 -0.071 0.000 2.572 222 V HA 0.157 4.278 4.120 0.000 0.000 0.291 222 V C 0.205 176.119 176.094 -0.300 0.000 1.039 222 V CA -0.048 62.175 62.300 -0.128 0.000 1.055 222 V CB 1.120 32.986 31.823 0.072 0.000 0.969 222 V HN 0.772 nan 8.190 nan 0.000 0.482 223 S N 4.069 119.609 115.700 -0.267 0.000 2.451 223 S HA 0.780 5.250 4.470 0.000 0.000 0.301 223 S C -0.287 174.082 174.600 -0.386 0.000 1.116 223 S CA -0.174 57.828 58.200 -0.330 0.000 1.093 223 S CB 1.157 64.261 63.200 -0.160 0.000 1.017 223 S HN 1.113 nan 8.310 nan 0.000 0.482 224 A N 4.209 126.716 122.820 -0.522 0.000 2.410 224 A HA 0.633 4.953 4.320 0.000 0.000 0.289 224 A C -0.360 177.166 177.584 -0.097 0.000 1.200 224 A CA -0.628 51.154 52.037 -0.424 0.000 0.751 224 A CB 1.003 19.518 19.000 -0.808 0.000 1.161 224 A HN 0.683 nan 8.150 nan 0.000 0.459 225 T N 5.790 120.336 114.554 -0.013 0.000 2.758 225 T HA 0.572 4.922 4.350 0.000 0.000 0.285 225 T C -2.758 171.997 174.700 0.092 0.000 0.981 225 T CA -1.145 60.998 62.100 0.072 0.000 0.965 225 T CB 1.401 70.264 68.868 -0.008 0.000 0.927 225 T HN 0.527 nan 8.240 nan 0.000 0.448 226 P HA 0.335 nan 4.420 nan 0.000 0.281 226 P C -0.801 176.472 177.300 -0.045 0.000 1.252 226 P CA -0.448 62.683 63.100 0.052 0.000 0.778 226 P CB 0.951 32.650 31.700 -0.001 0.000 0.895 227 L N 3.916 125.073 121.223 -0.109 0.000 2.334 227 L HA 0.580 4.920 4.340 0.000 0.000 0.272 227 L C 1.223 177.968 176.870 -0.208 0.000 1.020 227 L CA -1.030 53.709 54.840 -0.169 0.000 0.812 227 L CB 1.373 43.306 42.059 -0.210 0.000 1.264 227 L HN 0.381 nan 8.230 nan 0.000 0.439 228 R N 1.785 122.174 120.500 -0.185 0.000 2.732 228 R HA 0.539 4.879 4.340 0.000 0.000 0.278 228 R C -0.065 176.134 176.300 -0.168 0.000 0.976 228 R CA -0.884 55.123 56.100 -0.155 0.000 0.963 228 R CB 1.487 31.727 30.300 -0.100 0.000 1.150 228 R HN 0.564 nan 8.270 nan 0.000 0.478 229 L N -0.306 120.851 121.223 -0.110 0.000 2.354 229 L HA 0.099 4.439 4.340 0.000 0.000 0.212 229 L C 0.439 177.267 176.870 -0.070 0.000 1.091 229 L CA 0.281 55.069 54.840 -0.086 0.000 0.828 229 L CB -0.008 42.054 42.059 0.006 0.000 0.973 229 L HN 0.727 nan 8.230 nan 0.000 0.461 230 D N 1.016 121.388 120.400 -0.046 0.000 2.346 230 D HA 0.074 4.714 4.640 0.000 0.000 0.260 230 D C 0.765 177.046 176.300 -0.032 0.000 1.252 230 D CA 0.294 54.277 54.000 -0.027 0.000 0.895 230 D CB 1.127 41.920 40.800 -0.012 0.000 1.097 230 D HN 0.086 nan 8.370 nan 0.000 0.489 231 L N 2.831 124.046 121.223 -0.013 0.000 2.592 231 L HA 0.057 4.397 4.340 0.000 0.000 0.227 231 L C 1.453 178.354 176.870 0.051 0.000 1.127 231 L CA -0.016 54.838 54.840 0.023 0.000 0.884 231 L CB -0.174 41.928 42.059 0.072 0.000 1.065 231 L HN 0.358 nan 8.230 nan 0.000 0.457 232 T N -1.629 112.943 114.554 0.030 0.000 2.919 232 T HA -0.011 4.339 4.350 0.000 0.000 0.302 232 T C 0.058 174.775 174.700 0.028 0.000 1.031 232 T CA -0.465 61.653 62.100 0.030 0.000 1.127 232 T CB 1.003 69.883 68.868 0.019 0.000 0.952 232 T HN 0.021 nan 8.240 nan 0.000 0.540 233 D N 3.157 123.575 120.400 0.030 0.000 2.494 233 D HA 0.097 4.737 4.640 0.000 0.000 0.217 233 D C 1.516 177.825 176.300 0.016 0.000 1.153 233 D CA -0.672 53.343 54.000 0.025 0.000 0.954 233 D CB 0.457 41.274 40.800 0.029 0.000 1.034 233 D HN 0.752 nan 8.370 nan 0.000 0.518 234 E N 1.516 121.723 120.200 0.011 0.000 2.273 234 E HA -0.198 4.152 4.350 0.000 0.000 0.198 234 E C 1.041 177.644 176.600 0.006 0.000 1.002 234 E CA 0.846 57.250 56.400 0.007 0.000 0.828 234 E CB -0.602 29.100 29.700 0.004 0.000 0.747 234 E HN 0.292 nan 8.360 nan 0.000 0.491 235 T N 1.001 115.559 114.554 0.007 0.000 2.833 235 T HA -0.066 4.285 4.350 0.000 0.000 0.269 235 T C 1.274 175.977 174.700 0.005 0.000 1.054 235 T CA 1.120 63.223 62.100 0.005 0.000 1.135 235 T CB -0.086 68.786 68.868 0.006 0.000 0.869 235 T HN 0.221 nan 8.240 nan 0.000 0.466 236 R N 0.511 121.015 120.500 0.007 0.000 2.831 236 R HA 0.396 4.736 4.340 0.000 0.000 0.337 236 R C -0.271 176.032 176.300 0.005 0.000 1.200 236 R CA -0.206 55.898 56.100 0.006 0.000 1.088 236 R CB 0.193 30.497 30.300 0.007 0.000 1.397 236 R HN 0.309 nan 8.270 nan 0.000 0.581 237 L N 0.000 121.226 121.223 0.004 0.000 2.949 237 L HA 0.000 4.340 4.340 0.000 0.000 0.249 237 L CA 0.000 54.842 54.840 0.004 0.000 0.813 237 L CB 0.000 42.061 42.059 0.004 0.000 0.961 237 L HN 0.000 nan 8.230 nan 0.000 0.502