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 2z3n_1_B DATA FIRST_RESID 2 DATA SEQUENCE RLVQLSRHSI AFPSPEGALR EPNGLLALGG DLSPARLLMA YQRGIFPWFS DATA SEQUENCE PGDPILWWSP DPRAVLWPES LHISRSMKRF HKRSPYRVTM NYAFGQVIEG DATA SEQUENCE CASDREXGTW ITRGVVEAYH RLHELGHAHS IEVWREDELV GGMYGVAQGT DATA SEQUENCE LFCGESMFSR MENASKTALL VFCEEFIGHG GKLIDCQVLN DHTASLGACE DATA SEQUENCE IPRRDYLNYL NQMRLGRLPN NFWVPRCLFS P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.283 176.300 -0.028 0.000 0.893 2 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 2 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 3 L N 0.769 121.970 121.223 -0.035 0.000 2.262 3 L HA -0.156 4.184 4.340 0.000 0.000 0.667 3 L C -1.475 175.370 176.870 -0.042 0.000 1.023 3 L CA -0.181 54.629 54.840 -0.051 0.000 1.375 3 L CB -0.020 42.001 42.059 -0.065 0.000 2.104 3 L HN 0.114 nan 8.230 nan 0.000 0.981 4 V N 4.335 124.228 119.914 -0.035 0.000 2.732 4 V HA 0.453 4.573 4.120 0.000 0.000 0.310 4 V C 0.230 176.300 176.094 -0.040 0.000 1.053 4 V CA -0.273 62.004 62.300 -0.039 0.000 0.957 4 V CB 1.806 33.603 31.823 -0.042 0.000 1.018 4 V HN 0.681 nan 8.190 nan 0.000 0.452 5 Q N 2.395 122.165 119.800 -0.051 0.000 2.256 5 Q HA 0.646 4.986 4.340 0.000 0.000 0.257 5 Q C -1.444 174.508 176.000 -0.080 0.000 0.936 5 Q CA -0.579 55.193 55.803 -0.051 0.000 0.903 5 Q CB 1.501 30.207 28.738 -0.052 0.000 1.263 5 Q HN 0.661 nan 8.270 nan 0.000 0.440 6 L N 1.830 123.001 121.223 -0.086 0.000 2.375 6 L HA 0.574 4.914 4.340 0.000 0.000 0.268 6 L C 0.124 176.913 176.870 -0.135 0.000 1.058 6 L CA -0.737 54.016 54.840 -0.145 0.000 0.803 6 L CB 1.676 43.608 42.059 -0.211 0.000 1.212 6 L HN 0.719 nan 8.230 nan 0.000 0.451 7 S N 0.022 115.621 115.700 -0.168 0.000 2.689 7 S HA 0.436 4.906 4.470 0.000 0.000 0.306 7 S C 0.438 174.936 174.600 -0.169 0.000 1.104 7 S CA -0.875 57.202 58.200 -0.206 0.000 0.973 7 S CB 2.083 65.114 63.200 -0.282 0.000 1.121 7 S HN 0.686 nan 8.310 nan 0.000 0.523 8 R N -0.489 119.908 120.500 -0.172 0.000 2.236 8 R HA 0.049 4.390 4.340 0.000 0.000 0.208 8 R C 1.384 177.719 176.300 0.058 0.000 1.036 8 R CA 0.757 56.829 56.100 -0.046 0.000 1.001 8 R CB -0.474 29.825 30.300 -0.002 0.000 0.896 8 R HN 0.870 nan 8.270 nan 0.000 0.464 9 H N -1.404 117.628 119.070 -0.063 0.000 2.491 9 H HA 0.016 4.573 4.556 0.001 0.000 0.290 9 H C 0.352 175.633 175.328 -0.078 0.000 1.050 9 H CA 0.476 56.487 56.048 -0.061 0.000 1.309 9 H CB 0.302 30.032 29.762 -0.053 0.000 1.392 9 H HN -0.004 nan 8.280 nan 0.000 0.554 10 S N -0.443 115.259 115.700 0.003 0.000 2.549 10 S HA 0.271 4.741 4.470 0.000 0.000 0.280 10 S C -0.087 174.409 174.600 -0.173 0.000 1.109 10 S CA -0.717 57.438 58.200 -0.075 0.000 0.905 10 S CB 1.573 64.722 63.200 -0.085 0.000 1.081 10 S HN 0.093 nan 8.310 nan 0.000 0.477 11 I N 3.210 123.673 120.570 -0.179 0.000 3.928 11 I HA 0.438 4.608 4.170 0.000 0.000 0.335 11 I C 0.932 176.827 176.117 -0.370 0.000 1.325 11 I CA 0.106 61.249 61.300 -0.262 0.000 1.107 11 I CB -0.187 37.737 38.000 -0.127 0.000 1.014 11 I HN 0.724 nan 8.210 nan 0.000 0.400 12 A N 0.186 122.825 122.820 -0.303 0.000 2.401 12 A HA 0.457 4.777 4.320 0.000 0.000 0.259 12 A C -0.667 176.674 177.584 -0.405 0.000 1.103 12 A CA 0.106 51.999 52.037 -0.240 0.000 0.789 12 A CB -0.168 18.756 19.000 -0.128 0.000 1.035 12 A HN 0.191 nan 8.150 nan 0.000 0.491 13 F N 2.713 122.572 119.950 -0.152 0.000 2.492 13 F HA 0.504 5.031 4.527 0.000 0.000 0.327 13 F C -1.411 174.319 175.800 -0.117 0.000 1.079 13 F CA -1.686 56.207 58.000 -0.179 0.000 0.967 13 F CB 1.702 40.575 39.000 -0.211 0.000 1.169 13 F HN 0.462 nan 8.300 nan 0.000 0.472 14 P HA 0.070 nan 4.420 nan 0.000 0.274 14 P C -0.561 176.769 177.300 0.051 0.000 1.237 14 P CA -0.390 62.736 63.100 0.042 0.000 0.793 14 P CB 1.192 32.902 31.700 0.016 0.000 0.977 15 S N 1.249 116.965 115.700 0.027 0.000 2.549 15 S HA 0.094 4.564 4.470 0.000 0.000 0.286 15 S C -1.360 173.249 174.600 0.014 0.000 1.314 15 S CA -0.981 57.231 58.200 0.020 0.000 1.062 15 S CB -0.256 62.953 63.200 0.015 0.000 0.865 15 S HN 0.243 nan 8.310 nan 0.000 0.498 16 P HA -0.073 nan 4.420 nan 0.000 0.216 16 P C 0.949 178.262 177.300 0.022 0.000 1.150 16 P CA 0.921 64.028 63.100 0.012 0.000 0.837 16 P CB 0.093 31.807 31.700 0.023 0.000 0.786 17 E N -0.953 119.261 120.200 0.024 0.000 2.396 17 E HA -0.083 4.267 4.350 0.000 0.000 0.200 17 E C 1.895 178.506 176.600 0.019 0.000 1.023 17 E CA 1.208 57.623 56.400 0.025 0.000 0.857 17 E CB -1.249 28.464 29.700 0.021 0.000 0.775 17 E HN 0.261 nan 8.360 nan 0.000 0.525 18 G N -0.679 108.129 108.800 0.013 0.000 3.088 18 G HA2 0.289 4.249 3.960 0.000 0.000 0.217 18 G HA3 0.289 4.249 3.960 0.000 0.000 0.217 18 G C 0.499 175.400 174.900 0.001 0.000 1.159 18 G CA 0.222 45.325 45.100 0.006 0.000 0.760 18 G HN 0.337 nan 8.290 nan 0.000 0.550 19 A N 0.172 122.996 122.820 0.006 0.000 2.448 19 A HA 0.537 4.857 4.320 0.000 0.000 0.239 19 A C 0.464 178.052 177.584 0.008 0.000 1.080 19 A CA -0.153 51.884 52.037 -0.001 0.000 0.779 19 A CB 0.292 19.304 19.000 0.019 0.000 1.026 19 A HN 0.289 nan 8.150 nan 0.000 0.499 20 L N 1.259 122.478 121.223 -0.006 0.000 2.453 20 L HA 0.242 4.582 4.340 0.000 0.000 0.261 20 L C 1.615 178.515 176.870 0.050 0.000 1.179 20 L CA -0.736 54.110 54.840 0.010 0.000 0.813 20 L CB 0.266 42.316 42.059 -0.015 0.000 1.110 20 L HN 0.773 nan 8.230 nan 0.000 0.466 21 R N 0.507 121.038 120.500 0.051 0.000 2.127 21 R HA 0.133 4.473 4.340 0.000 0.000 0.217 21 R C -0.303 176.051 176.300 0.090 0.000 1.074 21 R CA 0.701 56.842 56.100 0.068 0.000 0.991 21 R CB 0.136 30.467 30.300 0.051 0.000 0.895 21 R HN 0.557 nan 8.270 nan 0.000 0.450 22 E N 0.954 121.203 120.200 0.082 0.000 2.294 22 E HA 0.258 4.608 4.350 0.000 0.000 0.272 22 E C -2.403 174.251 176.600 0.089 0.000 0.896 22 E CA -1.686 54.773 56.400 0.100 0.000 0.802 22 E CB 2.436 32.181 29.700 0.074 0.000 1.267 22 E HN 0.044 nan 8.360 nan 0.000 0.406 23 P HA 0.059 nan 4.420 nan 0.000 0.269 23 P C 0.075 177.565 177.300 0.317 0.000 1.209 23 P CA -0.401 62.860 63.100 0.268 0.000 0.776 23 P CB 0.703 32.663 31.700 0.433 0.000 0.876 24 N N 1.263 120.157 118.700 0.323 0.000 2.423 24 N HA 0.078 4.818 4.740 0.000 0.000 0.275 24 N C 1.389 177.150 175.510 0.419 0.000 1.283 24 N CA 1.605 54.825 53.050 0.285 0.000 0.932 24 N CB -0.575 38.036 38.487 0.207 0.000 1.185 24 N HN 0.774 nan 8.380 nan 0.000 0.483 25 G N 3.019 111.992 108.800 0.289 0.000 2.175 25 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 25 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 25 G C 0.320 175.306 174.900 0.143 0.000 0.982 25 G CA -0.132 45.135 45.100 0.279 0.000 0.641 25 G HN 0.581 nan 8.290 nan 0.000 0.527 26 L N 0.918 122.072 121.223 -0.114 0.000 2.615 26 L HA 0.277 4.617 4.340 0.000 0.000 0.271 26 L C 1.635 178.299 176.870 -0.342 0.000 1.183 26 L CA 0.134 54.539 54.840 -0.725 0.000 0.933 26 L CB 0.742 42.359 42.059 -0.736 0.000 1.199 26 L HN 0.303 nan 8.230 nan 0.000 0.487 27 L N 5.492 126.533 121.223 -0.303 0.000 2.445 27 L HA 0.509 4.849 4.340 0.000 0.000 0.207 27 L C 0.442 177.276 176.870 -0.061 0.000 1.053 27 L CA 1.178 55.949 54.840 -0.116 0.000 0.841 27 L CB 0.336 42.367 42.059 -0.046 0.000 1.074 27 L HN 0.666 nan 8.230 nan 0.000 0.479 28 A N -0.852 121.961 122.820 -0.012 0.000 2.557 28 A HA 0.705 5.025 4.320 0.000 0.000 0.292 28 A C -1.843 175.843 177.584 0.170 0.000 1.139 28 A CA -0.160 51.920 52.037 0.073 0.000 0.665 28 A CB 0.946 20.012 19.000 0.110 0.000 1.285 28 A HN 0.263 nan 8.150 nan 0.000 0.433 29 L N -2.698 118.620 121.223 0.158 0.000 2.540 29 L HA 0.922 5.262 4.340 0.000 0.000 0.256 29 L C 0.178 177.122 176.870 0.123 0.000 1.001 29 L CA -0.209 54.708 54.840 0.129 0.000 0.843 29 L CB 1.543 43.584 42.059 -0.030 0.000 1.436 29 L HN 2.581 nan 8.230 nan 0.000 0.410 30 G N -0.037 108.815 108.800 0.087 0.000 2.548 30 G HA2 0.401 4.361 3.960 0.000 0.000 0.208 30 G HA3 0.401 4.361 3.960 0.000 0.000 0.208 30 G C 0.284 175.289 174.900 0.175 0.000 1.308 30 G CA 0.020 45.152 45.100 0.053 0.000 0.924 30 G HN 2.758 nan 8.290 nan 0.000 0.540 31 G N -0.690 108.150 108.800 0.067 0.000 2.512 31 G HA2 0.449 4.409 3.960 0.000 0.000 0.240 31 G HA3 0.449 4.409 3.960 0.000 0.000 0.240 31 G C -0.202 174.767 174.900 0.116 0.000 1.246 31 G CA 1.199 46.343 45.100 0.074 0.000 0.919 31 G HN 2.875 nan 8.290 nan 0.000 0.577 32 D N -1.938 118.579 120.400 0.196 0.000 2.752 32 D HA 0.597 5.237 4.640 0.000 0.000 0.313 32 D C 0.265 176.754 176.300 0.316 0.000 1.225 32 D CA -0.757 53.352 54.000 0.182 0.000 0.976 32 D CB 0.413 41.278 40.800 0.108 0.000 1.443 32 D HN 0.704 nan 8.370 nan 0.000 0.515 33 L N 0.676 122.047 121.223 0.246 0.000 3.062 33 L HA 0.312 4.652 4.340 0.000 0.000 0.255 33 L C 0.326 177.310 176.870 0.190 0.000 1.274 33 L CA -0.544 54.470 54.840 0.289 0.000 1.047 33 L CB 0.015 42.228 42.059 0.257 0.000 1.402 33 L HN 0.492 nan 8.230 nan 0.000 0.550 34 S N -1.213 114.580 115.700 0.156 0.000 2.568 34 S HA 0.165 4.635 4.470 0.000 0.000 0.282 34 S C -1.582 173.060 174.600 0.069 0.000 1.338 34 S CA -0.894 57.360 58.200 0.090 0.000 1.045 34 S CB 0.901 64.140 63.200 0.065 0.000 0.873 34 S HN 0.002 nan 8.310 nan 0.000 0.516 35 P HA -0.128 nan 4.420 nan 0.000 0.217 35 P C 1.489 178.777 177.300 -0.019 0.000 1.151 35 P CA 2.012 65.100 63.100 -0.019 0.000 0.849 35 P CB -0.175 31.511 31.700 -0.024 0.000 0.787 36 A N -0.929 121.894 122.820 0.004 0.000 1.968 36 A HA -0.146 4.174 4.320 0.000 0.000 0.217 36 A C 2.357 179.963 177.584 0.036 0.000 1.169 36 A CA 1.167 53.206 52.037 0.004 0.000 0.638 36 A CB -0.857 18.144 19.000 0.001 0.000 0.812 36 A HN 0.018 nan 8.150 nan 0.000 0.446 37 R N -0.587 119.953 120.500 0.066 0.000 2.062 37 R HA 0.071 4.412 4.340 0.000 0.000 0.226 37 R C 2.050 178.486 176.300 0.226 0.000 1.125 37 R CA 1.032 57.197 56.100 0.108 0.000 0.966 37 R CB -0.344 30.003 30.300 0.078 0.000 0.861 37 R HN 0.517 nan 8.270 nan 0.000 0.433 38 L N 0.618 121.987 121.223 0.244 0.000 1.989 38 L HA -0.254 4.086 4.340 0.000 0.000 0.211 38 L C 2.311 179.340 176.870 0.265 0.000 1.071 38 L CA 1.032 56.069 54.840 0.328 0.000 0.749 38 L CB -0.473 41.673 42.059 0.145 0.000 0.890 38 L HN 0.217 nan 8.230 nan 0.000 0.431 39 L N -1.013 120.251 121.223 0.068 0.000 2.042 39 L HA -0.248 4.092 4.340 0.000 0.000 0.210 39 L C 2.501 179.419 176.870 0.080 0.000 1.076 39 L CA 1.846 56.682 54.840 -0.007 0.000 0.749 39 L CB -0.828 41.137 42.059 -0.157 0.000 0.893 39 L HN 0.299 nan 8.230 nan 0.000 0.432 40 M N -0.540 119.120 119.600 0.100 0.000 2.080 40 M HA -0.171 4.310 4.480 0.000 0.000 0.260 40 M C 2.248 178.587 176.300 0.064 0.000 1.068 40 M CA 2.147 57.520 55.300 0.122 0.000 1.109 40 M CB -0.637 32.080 32.600 0.195 0.000 1.342 40 M HN 0.161 nan 8.290 nan 0.000 0.405 41 A N -0.874 121.943 122.820 -0.004 0.000 1.865 41 A HA -0.221 4.099 4.320 0.000 0.000 0.217 41 A C 2.096 179.572 177.584 -0.181 0.000 1.191 41 A CA 2.090 53.855 52.037 -0.454 0.000 0.623 41 A CB -1.566 17.180 19.000 -0.422 0.000 0.826 41 A HN 0.688 nan 8.150 nan 0.000 0.444 42 Y N -0.406 119.889 120.300 -0.009 0.000 2.274 42 Y HA -0.204 4.347 4.550 0.000 0.000 0.290 42 Y C 2.671 178.596 175.900 0.040 0.000 1.145 42 Y CA 1.735 59.872 58.100 0.062 0.000 1.203 42 Y CB -0.148 38.353 38.460 0.068 0.000 0.984 42 Y HN 0.505 nan 8.280 nan 0.000 0.533 43 Q N 0.401 120.288 119.800 0.145 0.000 2.291 43 Q HA -0.131 4.209 4.340 0.000 0.000 0.205 43 Q C 1.284 177.307 176.000 0.038 0.000 0.970 43 Q CA 0.922 56.775 55.803 0.084 0.000 0.876 43 Q CB 0.174 28.950 28.738 0.063 0.000 0.935 43 Q HN 0.334 nan 8.270 nan 0.000 0.455 44 R N -1.246 119.251 120.500 -0.005 0.000 2.397 44 R HA 0.165 4.505 4.340 0.000 0.000 0.241 44 R C 0.733 177.022 176.300 -0.018 0.000 0.914 44 R CA 0.633 56.712 56.100 -0.035 0.000 1.071 44 R CB 1.010 31.252 30.300 -0.097 0.000 1.116 44 R HN 0.363 nan 8.270 nan 0.000 0.524 45 G N 1.713 110.538 108.800 0.041 0.000 2.136 45 G HA2 -0.207 3.753 3.960 0.000 0.000 0.242 45 G HA3 -0.207 3.753 3.960 0.000 0.000 0.242 45 G C 0.103 175.042 174.900 0.066 0.000 0.989 45 G CA -0.112 45.097 45.100 0.181 0.000 0.682 45 G HN 0.153 nan 8.290 nan 0.000 0.522 46 I N 0.246 120.739 120.570 -0.129 0.000 2.607 46 I HA 0.840 5.011 4.170 0.000 0.000 0.305 46 I C 0.256 176.264 176.117 -0.182 0.000 0.995 46 I CA -1.491 59.666 61.300 -0.239 0.000 1.148 46 I CB 1.110 38.768 38.000 -0.570 0.000 1.323 46 I HN 0.271 nan 8.210 nan 0.000 0.461 47 F N 4.023 123.965 119.950 -0.013 0.000 2.641 47 F HA 0.772 5.300 4.527 0.000 0.000 0.308 47 F C -3.208 172.813 175.800 0.368 0.000 1.105 47 F CA -2.411 55.588 58.000 -0.002 0.000 0.964 47 F CB 1.550 40.394 39.000 -0.261 0.000 1.294 47 F HN 0.131 nan 8.300 nan 0.000 0.442 48 P HA 0.230 nan 4.420 nan 0.000 0.284 48 P C -1.713 175.990 177.300 0.673 0.000 1.253 48 P CA 0.161 63.368 63.100 0.178 0.000 0.800 48 P CB 1.481 33.025 31.700 -0.260 0.000 0.961 49 W N 6.624 128.236 121.300 0.519 0.000 3.097 49 W HA 0.458 5.118 4.660 0.000 0.000 0.325 49 W C -2.192 174.708 176.519 0.635 0.000 1.056 49 W CA -0.874 56.775 57.345 0.507 0.000 1.254 49 W CB 0.431 30.062 29.460 0.285 0.000 1.202 49 W HN 0.388 nan 8.180 nan 0.000 0.400 50 F N 2.746 122.766 119.950 0.118 0.000 2.693 50 F HA 0.760 5.287 4.527 0.001 0.000 0.309 50 F C -0.336 174.998 175.800 -0.777 0.000 1.129 50 F CA -1.208 56.605 58.000 -0.311 0.000 0.948 50 F CB 0.846 39.753 39.000 -0.155 0.000 1.315 50 F HN 0.144 nan 8.300 nan 0.000 0.447 51 S N 0.249 115.338 115.700 -1.018 0.000 2.616 51 S HA 0.693 5.163 4.470 0.000 0.000 0.277 51 S C -2.973 171.314 174.600 -0.522 0.000 1.234 51 S CA -1.515 55.962 58.200 -1.205 0.000 1.028 51 S CB 1.058 63.596 63.200 -1.104 0.000 0.988 51 S HN 0.509 nan 8.310 nan 0.000 0.522 52 P HA 0.303 nan 4.420 nan 0.000 0.263 52 P C 1.031 178.266 177.300 -0.109 0.000 1.195 52 P CA 1.096 64.077 63.100 -0.199 0.000 0.762 52 P CB 0.316 31.910 31.700 -0.175 0.000 0.799 53 G N 2.156 110.943 108.800 -0.021 0.000 2.259 53 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 53 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 53 G C -0.007 174.889 174.900 -0.006 0.000 1.001 53 G CA -0.377 44.712 45.100 -0.019 0.000 0.627 53 G HN 0.492 nan 8.290 nan 0.000 0.501 54 D N 2.145 122.555 120.400 0.017 0.000 2.340 54 D HA 0.553 5.194 4.640 0.000 0.000 0.251 54 D C -1.697 174.584 176.300 -0.032 0.000 1.080 54 D CA -0.873 53.127 54.000 0.001 0.000 0.971 54 D CB 1.604 42.400 40.800 -0.008 0.000 1.137 54 D HN 0.231 nan 8.370 nan 0.000 0.475 55 P HA 0.241 nan 4.420 nan 0.000 0.274 55 P C 0.040 177.021 177.300 -0.533 0.000 1.256 55 P CA -0.410 62.546 63.100 -0.241 0.000 0.795 55 P CB 0.870 32.478 31.700 -0.153 0.000 1.038 56 I N 0.488 120.603 120.570 -0.758 0.000 2.668 56 I HA -0.013 4.157 4.170 0.000 0.000 0.285 56 I C 0.547 176.281 176.117 -0.638 0.000 1.168 56 I CA 0.448 61.047 61.300 -1.168 0.000 1.424 56 I CB -0.357 37.162 38.000 -0.802 0.000 1.377 56 I HN 0.066 nan 8.210 nan 0.000 0.560 57 L N 6.425 127.339 121.223 -0.515 0.000 2.341 57 L HA 0.452 4.792 4.340 0.000 0.000 0.278 57 L C -1.154 175.591 176.870 -0.209 0.000 1.005 57 L CA -0.596 54.115 54.840 -0.215 0.000 0.818 57 L CB 1.376 43.469 42.059 0.057 0.000 1.259 57 L HN 0.525 nan 8.230 nan 0.000 0.418 58 W N 1.594 122.839 121.300 -0.091 0.000 2.573 58 W HA 0.556 5.216 4.660 0.001 0.000 0.326 58 W C -0.950 175.381 176.519 -0.313 0.000 1.049 58 W CA -0.250 57.081 57.345 -0.024 0.000 1.220 58 W CB 1.370 30.859 29.460 0.047 0.000 1.373 58 W HN 0.302 nan 8.180 nan 0.000 0.507 59 W N 0.696 121.829 121.300 -0.277 0.000 2.902 59 W HA 0.644 5.304 4.660 0.000 0.000 0.346 59 W C -0.170 175.970 176.519 -0.633 0.000 1.139 59 W CA -1.467 55.594 57.345 -0.473 0.000 1.139 59 W CB 1.738 30.870 29.460 -0.547 0.000 1.439 59 W HN 0.108 nan 8.180 nan 0.000 0.558 60 S N 2.535 118.214 115.700 -0.035 0.000 2.777 60 S HA 0.271 4.741 4.470 0.000 0.000 0.140 60 S C -2.623 172.044 174.600 0.112 0.000 1.233 60 S CA -0.916 57.292 58.200 0.012 0.000 1.157 60 S CB -0.115 63.091 63.200 0.009 0.000 1.600 60 S HN 0.184 nan 8.310 nan 0.000 0.432 61 P HA 0.337 nan 4.420 nan 0.000 0.271 61 P C -0.945 176.421 177.300 0.111 0.000 1.244 61 P CA 0.106 63.311 63.100 0.174 0.000 0.793 61 P CB 0.531 32.346 31.700 0.191 0.000 0.984 62 D N 0.104 120.565 120.400 0.102 0.000 2.613 62 D HA 0.297 4.937 4.640 0.000 0.000 0.230 62 D C -2.451 173.892 176.300 0.071 0.000 1.365 62 D CA -1.851 52.197 54.000 0.080 0.000 0.976 62 D CB 1.157 42.004 40.800 0.079 0.000 1.415 62 D HN 0.160 nan 8.370 nan 0.000 0.589 63 P HA 0.308 nan 4.420 nan 0.000 0.275 63 P C -0.551 176.764 177.300 0.026 0.000 1.270 63 P CA -0.556 62.575 63.100 0.053 0.000 0.791 63 P CB 1.013 32.743 31.700 0.050 0.000 1.089 64 R N -0.253 120.246 120.500 -0.002 0.000 2.494 64 R HA 0.608 4.948 4.340 0.000 0.000 0.305 64 R C -0.723 175.505 176.300 -0.121 0.000 0.959 64 R CA -0.573 55.464 56.100 -0.105 0.000 0.864 64 R CB 0.880 31.040 30.300 -0.234 0.000 1.159 64 R HN 0.565 nan 8.270 nan 0.000 0.446 65 A N 3.565 126.285 122.820 -0.166 0.000 2.409 65 A HA 0.507 4.827 4.320 0.000 0.000 0.267 65 A C -0.712 176.752 177.584 -0.201 0.000 1.127 65 A CA -0.275 51.669 52.037 -0.155 0.000 0.795 65 A CB 0.638 19.533 19.000 -0.175 0.000 1.061 65 A HN 0.508 nan 8.150 nan 0.000 0.502 66 V N 2.708 122.528 119.914 -0.157 0.000 3.078 66 V HA 0.627 4.748 4.120 0.000 0.000 0.311 66 V C -1.251 174.713 176.094 -0.217 0.000 1.138 66 V CA -0.609 61.563 62.300 -0.212 0.000 1.007 66 V CB 2.224 33.904 31.823 -0.237 0.000 1.045 66 V HN 0.933 nan 8.190 nan 0.000 0.432 67 L N 2.796 123.861 121.223 -0.263 0.000 2.406 67 L HA 0.602 4.942 4.340 0.000 0.000 0.270 67 L C -1.568 175.189 176.870 -0.189 0.000 0.982 67 L CA -0.045 54.698 54.840 -0.162 0.000 0.843 67 L CB 1.523 43.543 42.059 -0.066 0.000 1.225 67 L HN 0.668 nan 8.230 nan 0.000 0.412 68 W N 7.827 129.151 121.300 0.039 0.000 2.485 68 W HA 0.330 4.990 4.660 0.000 0.000 0.315 68 W C -1.337 175.213 176.519 0.052 0.000 1.304 68 W CA -1.181 56.186 57.345 0.037 0.000 1.345 68 W CB 0.470 29.934 29.460 0.007 0.000 1.368 68 W HN 0.523 nan 8.180 nan 0.000 0.497 69 P HA -0.368 nan 4.420 nan 0.000 0.216 69 P C 1.612 179.000 177.300 0.147 0.000 1.167 69 P CA 2.476 65.700 63.100 0.207 0.000 0.933 69 P CB 0.183 32.043 31.700 0.266 0.000 0.793 70 E N -0.527 119.758 120.200 0.143 0.000 2.401 70 E HA -0.090 4.260 4.350 0.000 0.000 0.199 70 E C 0.984 177.632 176.600 0.080 0.000 1.023 70 E CA 1.155 57.603 56.400 0.079 0.000 0.859 70 E CB -1.238 28.489 29.700 0.047 0.000 0.780 70 E HN 0.191 nan 8.360 nan 0.000 0.523 71 S N 0.581 116.359 115.700 0.130 0.000 2.572 71 S HA 0.165 4.635 4.470 0.000 0.000 0.228 71 S C 0.329 174.994 174.600 0.108 0.000 0.963 71 S CA -0.629 57.639 58.200 0.114 0.000 0.939 71 S CB -0.192 63.103 63.200 0.158 0.000 0.804 71 S HN 0.184 nan 8.310 nan 0.000 0.480 72 L N 3.772 125.049 121.223 0.089 0.000 2.559 72 L HA 0.068 4.408 4.340 0.000 0.000 0.274 72 L C 0.328 177.247 176.870 0.082 0.000 1.205 72 L CA 0.508 55.387 54.840 0.065 0.000 0.907 72 L CB -0.106 41.967 42.059 0.024 0.000 1.153 72 L HN 0.310 nan 8.230 nan 0.000 0.490 73 H N 6.745 125.800 119.070 -0.026 0.000 2.668 73 H HA 0.274 4.831 4.556 0.000 0.000 0.303 73 H C -1.036 174.263 175.328 -0.048 0.000 1.074 73 H CA -0.803 55.225 56.048 -0.033 0.000 1.406 73 H CB 0.657 30.396 29.762 -0.039 0.000 1.442 73 H HN 0.468 nan 8.280 nan 0.000 0.482 74 I N 5.837 126.217 120.570 -0.316 0.000 2.448 74 I HA -0.001 4.169 4.170 0.000 0.000 0.281 74 I C 0.814 176.725 176.117 -0.343 0.000 1.027 74 I CA -0.464 60.631 61.300 -0.341 0.000 1.111 74 I CB 0.850 38.758 38.000 -0.154 0.000 1.236 74 I HN 0.605 nan 8.210 nan 0.000 0.452 75 S N 5.850 121.279 115.700 -0.452 0.000 2.572 75 S HA 0.015 4.486 4.470 0.000 0.000 0.262 75 S C 1.360 175.910 174.600 -0.084 0.000 1.375 75 S CA 0.142 58.214 58.200 -0.213 0.000 0.996 75 S CB 1.165 64.271 63.200 -0.157 0.000 0.892 75 S HN 0.719 nan 8.310 nan 0.000 0.562 76 R N 0.648 121.135 120.500 -0.021 0.000 2.092 76 R HA -0.049 4.292 4.340 0.000 0.000 0.231 76 R C 2.622 178.930 176.300 0.013 0.000 1.119 76 R CA 1.619 57.721 56.100 0.004 0.000 0.970 76 R CB -0.833 29.477 30.300 0.017 0.000 0.864 76 R HN 0.753 nan 8.270 nan 0.000 0.440 77 S N -0.286 115.418 115.700 0.007 0.000 2.368 77 S HA -0.149 4.321 4.470 0.000 0.000 0.224 77 S C 1.817 176.455 174.600 0.063 0.000 1.029 77 S CA 1.362 59.581 58.200 0.031 0.000 0.988 77 S CB -0.159 63.048 63.200 0.012 0.000 0.838 77 S HN 0.358 nan 8.310 nan 0.000 0.462 78 M N 1.778 121.383 119.600 0.008 0.000 2.108 78 M HA -0.054 4.426 4.480 0.000 0.000 0.261 78 M C 1.706 178.083 176.300 0.130 0.000 1.066 78 M CA 1.733 57.051 55.300 0.030 0.000 1.107 78 M CB -0.436 32.116 32.600 -0.080 0.000 1.356 78 M HN 0.170 nan 8.290 nan 0.000 0.406 79 K N -0.678 119.765 120.400 0.071 0.000 2.026 79 K HA -0.146 4.175 4.320 0.000 0.000 0.208 79 K C 2.180 178.854 176.600 0.122 0.000 1.048 79 K CA 1.650 57.993 56.287 0.093 0.000 0.929 79 K CB -0.340 32.187 32.500 0.045 0.000 0.713 79 K HN 0.411 nan 8.250 nan 0.000 0.439 80 R N 0.085 120.646 120.500 0.101 0.000 2.083 80 R HA -0.144 4.196 4.340 0.000 0.000 0.237 80 R C 2.300 178.660 176.300 0.100 0.000 1.137 80 R CA 1.587 57.736 56.100 0.081 0.000 0.951 80 R CB -0.474 29.867 30.300 0.068 0.000 0.851 80 R HN 0.178 nan 8.270 nan 0.000 0.434 81 F N 0.732 120.689 119.950 0.011 0.000 2.069 81 F HA -0.284 4.243 4.527 0.000 0.000 0.298 81 F C 2.496 178.306 175.800 0.016 0.000 1.113 81 F CA 2.170 60.172 58.000 0.003 0.000 1.214 81 F CB -0.389 38.616 39.000 0.009 0.000 0.978 81 F HN 0.078 nan 8.300 nan 0.000 0.474 82 H N 0.396 119.579 119.070 0.189 0.000 2.387 82 H HA -0.150 4.406 4.556 0.000 0.000 0.299 82 H C 2.295 177.631 175.328 0.013 0.000 1.090 82 H CA 2.108 58.197 56.048 0.067 0.000 1.332 82 H CB -0.325 29.456 29.762 0.031 0.000 1.386 82 H HN 0.295 nan 8.280 nan 0.000 0.516 83 K N 0.294 120.679 120.400 -0.024 0.000 2.152 83 K HA -0.126 4.194 4.320 0.000 0.000 0.206 83 K C 0.674 177.212 176.600 -0.104 0.000 1.048 83 K CA 1.408 57.665 56.287 -0.050 0.000 0.933 83 K CB 0.113 32.612 32.500 -0.002 0.000 0.721 83 K HN 0.263 nan 8.250 nan 0.000 0.447 84 R N 0.557 120.958 120.500 -0.164 0.000 2.748 84 R HA 0.134 4.474 4.340 0.000 0.000 0.395 84 R C -0.537 175.566 176.300 -0.328 0.000 1.128 84 R CA -0.235 55.744 56.100 -0.202 0.000 1.042 84 R CB 1.206 31.394 30.300 -0.187 0.000 1.392 84 R HN -0.011 nan 8.270 nan 0.000 0.582 85 S N 2.195 117.711 115.700 -0.306 0.000 2.593 85 S HA 0.026 4.496 4.470 0.000 0.000 0.300 85 S C -1.091 173.339 174.600 -0.284 0.000 1.267 85 S CA -0.841 57.153 58.200 -0.343 0.000 1.065 85 S CB 0.597 63.755 63.200 -0.071 0.000 0.807 85 S HN 0.256 nan 8.310 nan 0.000 0.499 86 P HA 0.147 nan 4.420 nan 0.000 0.261 86 P C -0.635 176.554 177.300 -0.186 0.000 1.268 86 P CA 0.163 63.035 63.100 -0.380 0.000 0.833 86 P CB -0.032 31.358 31.700 -0.516 0.000 1.231 87 Y N -0.064 120.333 120.300 0.162 0.000 2.534 87 Y HA 0.597 5.148 4.550 0.001 0.000 0.329 87 Y C 1.023 177.119 175.900 0.327 0.000 1.154 87 Y CA -1.329 56.912 58.100 0.235 0.000 1.192 87 Y CB 1.545 40.146 38.460 0.235 0.000 1.275 87 Y HN -0.352 nan 8.280 nan 0.000 0.491 88 R N 0.435 121.247 120.500 0.521 0.000 2.670 88 R HA 0.730 5.070 4.340 0.000 0.000 0.289 88 R C -1.973 174.621 176.300 0.491 0.000 0.965 88 R CA -0.664 55.696 56.100 0.433 0.000 0.899 88 R CB 1.893 32.364 30.300 0.286 0.000 1.173 88 R HN 0.484 nan 8.270 nan 0.000 0.456 89 V N 2.629 122.805 119.914 0.438 0.000 2.540 89 V HA 0.552 4.672 4.120 0.000 0.000 0.302 89 V C -0.217 175.995 176.094 0.196 0.000 1.035 89 V CA -0.685 61.800 62.300 0.308 0.000 0.873 89 V CB 1.810 33.789 31.823 0.260 0.000 0.992 89 V HN 1.014 nan 8.190 nan 0.000 0.428 90 T N 1.690 116.328 114.554 0.141 0.000 2.926 90 T HA 0.823 5.173 4.350 0.000 0.000 0.289 90 T C -0.605 174.095 174.700 -0.001 0.000 1.054 90 T CA -0.811 61.228 62.100 -0.101 0.000 1.015 90 T CB 2.188 70.744 68.868 -0.519 0.000 1.167 90 T HN 0.604 nan 8.240 nan 0.000 0.526 91 M N 1.940 121.539 119.600 -0.002 0.000 2.321 91 M HA 0.440 4.920 4.480 0.000 0.000 0.315 91 M C -0.634 175.895 176.300 0.381 0.000 1.052 91 M CA -0.278 55.138 55.300 0.194 0.000 0.936 91 M CB 0.889 33.577 32.600 0.146 0.000 1.639 91 M HN 0.797 nan 8.290 nan 0.000 0.433 92 N N 3.191 122.160 118.700 0.448 0.000 2.716 92 N HA -0.246 4.494 4.740 0.000 0.000 0.250 92 N C -0.565 175.289 175.510 0.574 0.000 1.033 92 N CA 0.952 54.322 53.050 0.532 0.000 0.727 92 N CB -1.230 37.626 38.487 0.614 0.000 0.950 92 N HN 0.684 nan 8.380 nan 0.000 0.541 93 Y N -0.856 119.632 120.300 0.313 0.000 2.436 93 Y HA 0.348 4.899 4.550 0.001 0.000 0.288 93 Y C 1.477 177.562 175.900 0.308 0.000 1.112 93 Y CA 0.931 59.219 58.100 0.314 0.000 1.220 93 Y CB 0.563 39.267 38.460 0.406 0.000 1.073 93 Y HN 0.267 nan 8.280 nan 0.000 0.552 94 A N -1.275 121.810 122.820 0.441 0.000 3.422 94 A HA 0.223 4.544 4.320 0.000 0.000 0.271 94 A C 0.388 178.063 177.584 0.151 0.000 1.104 94 A CA -0.553 51.662 52.037 0.296 0.000 0.899 94 A CB -1.280 17.922 19.000 0.338 0.000 1.309 94 A HN 0.293 nan 8.150 nan 0.000 0.580 95 F N 1.406 121.313 119.950 -0.072 0.000 2.095 95 F HA -0.075 4.453 4.527 0.001 0.000 0.298 95 F C 2.113 177.838 175.800 -0.126 0.000 1.104 95 F CA 2.906 60.754 58.000 -0.254 0.000 1.232 95 F CB -0.092 38.401 39.000 -0.846 0.000 0.987 95 F HN 0.466 nan 8.300 nan 0.000 0.475 96 G N -0.542 108.399 108.800 0.234 0.000 2.476 96 G HA2 -0.324 3.637 3.960 0.000 0.000 0.218 96 G HA3 -0.324 3.637 3.960 0.000 0.000 0.218 96 G C 1.488 176.309 174.900 -0.132 0.000 1.164 96 G CA 1.076 46.231 45.100 0.092 0.000 0.768 96 G HN 0.471 nan 8.290 nan 0.000 0.560 97 Q N -0.354 119.387 119.800 -0.100 0.000 2.084 97 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 97 Q C 2.919 178.705 176.000 -0.356 0.000 0.978 97 Q CA 1.323 57.022 55.803 -0.173 0.000 0.844 97 Q CB -0.247 28.453 28.738 -0.064 0.000 0.898 97 Q HN 0.407 nan 8.270 nan 0.000 0.426 98 V N 1.291 120.994 119.914 -0.352 0.000 2.261 98 V HA -0.260 3.860 4.120 0.000 0.000 0.246 98 V C 2.205 177.916 176.094 -0.638 0.000 1.047 98 V CA 1.355 63.406 62.300 -0.415 0.000 1.015 98 V CB -0.535 31.135 31.823 -0.256 0.000 0.642 98 V HN 0.427 nan 8.190 nan 0.000 0.446 99 I N 0.259 120.341 120.570 -0.814 0.000 2.264 99 I HA -0.173 3.997 4.170 0.000 0.000 0.248 99 I C 2.566 178.360 176.117 -0.539 0.000 1.111 99 I CA 1.758 62.523 61.300 -0.892 0.000 1.382 99 I CB -0.776 36.614 38.000 -1.016 0.000 1.060 99 I HN 0.401 nan 8.210 nan 0.000 0.418 100 E N 0.379 120.301 120.200 -0.463 0.000 2.072 100 E HA -0.124 4.226 4.350 0.000 0.000 0.191 100 E C 2.166 178.488 176.600 -0.464 0.000 0.985 100 E CA 1.179 57.362 56.400 -0.362 0.000 0.801 100 E CB -0.607 28.926 29.700 -0.278 0.000 0.750 100 E HN 0.570 nan 8.360 nan 0.000 0.452 101 G N 0.934 109.265 108.800 -0.782 0.000 2.440 101 G HA2 -0.296 3.665 3.960 0.000 0.000 0.218 101 G HA3 -0.296 3.665 3.960 0.000 0.000 0.218 101 G C 1.913 176.327 174.900 -0.809 0.000 1.154 101 G CA 1.193 45.532 45.100 -1.268 0.000 0.767 101 G HN 0.309 nan 8.290 nan 0.000 0.552 102 C N 0.812 119.760 119.300 -0.586 0.000 2.453 102 C HA 0.241 4.701 4.460 0.000 0.000 0.277 102 C C 3.546 178.459 174.990 -0.128 0.000 1.262 102 C CA 0.733 59.649 59.018 -0.169 0.000 1.718 102 C CB -0.969 26.764 27.740 -0.012 0.000 2.031 102 C HN 0.569 nan 8.230 nan 0.000 0.480 103 A N 0.955 123.671 122.820 -0.174 0.000 1.978 103 A HA -0.138 4.183 4.320 0.000 0.000 0.220 103 A C 2.123 179.650 177.584 -0.096 0.000 1.170 103 A CA 2.243 54.212 52.037 -0.115 0.000 0.636 103 A CB -0.562 18.356 19.000 -0.136 0.000 0.810 103 A HN 0.729 nan 8.150 nan 0.000 0.448 104 S N -1.743 113.878 115.700 -0.132 0.000 2.554 104 S HA 0.101 4.571 4.470 0.000 0.000 0.226 104 S C 0.876 175.437 174.600 -0.065 0.000 0.980 104 S CA 0.509 58.652 58.200 -0.094 0.000 0.939 104 S CB 0.048 63.183 63.200 -0.109 0.000 0.832 104 S HN 0.334 nan 8.310 nan 0.000 0.486 105 D N 2.250 122.617 120.400 -0.055 0.000 2.309 105 D HA -0.008 4.632 4.640 0.000 0.000 0.212 105 D C 1.172 177.465 176.300 -0.013 0.000 0.968 105 D CA 0.563 54.560 54.000 -0.004 0.000 0.882 105 D CB 0.015 40.833 40.800 0.030 0.000 0.918 105 D HN 0.313 nan 8.370 nan 0.000 0.503 106 R N -1.643 118.846 120.500 -0.017 0.000 3.004 106 R HA -0.127 4.214 4.340 0.000 0.000 0.465 106 R C -0.196 176.100 176.300 -0.006 0.000 0.527 106 R CA 0.846 56.940 56.100 -0.010 0.000 1.419 106 R CB -1.605 28.687 30.300 -0.014 0.000 2.058 106 R HN 0.292 nan 8.270 nan 0.000 0.353 110 T N -1.691 112.918 114.554 0.091 0.000 3.113 110 T HA -0.025 4.326 4.350 0.000 0.000 0.263 110 T C 1.548 176.311 174.700 0.107 0.000 1.143 110 T CA 1.171 63.316 62.100 0.075 0.000 1.090 110 T CB -0.167 68.739 68.868 0.062 0.000 0.922 110 T HN 0.280 nan 8.240 nan 0.000 0.521 111 W N 1.696 122.940 121.300 -0.094 0.000 2.961 111 W HA 0.420 5.080 4.660 0.000 0.000 0.240 111 W C 0.334 176.747 176.519 -0.178 0.000 1.305 111 W CA -0.944 56.322 57.345 -0.130 0.000 1.465 111 W CB -0.303 29.126 29.460 -0.052 0.000 1.135 111 W HN 0.283 nan 8.180 nan 0.000 0.688 112 I N 1.960 122.551 120.570 0.035 0.000 2.316 112 I HA 0.071 4.242 4.170 0.000 0.000 0.286 112 I C 1.009 177.076 176.117 -0.084 0.000 1.107 112 I CA -0.406 60.868 61.300 -0.043 0.000 1.219 112 I CB -0.320 37.669 38.000 -0.019 0.000 1.455 112 I HN -0.252 nan 8.210 nan 0.000 0.498 113 T N 1.235 115.699 114.554 -0.151 0.000 2.748 113 T HA 0.116 4.466 4.350 0.000 0.000 0.304 113 T C 1.359 176.041 174.700 -0.030 0.000 1.041 113 T CA -0.337 61.702 62.100 -0.102 0.000 1.033 113 T CB 1.359 70.154 68.868 -0.122 0.000 0.995 113 T HN 0.551 nan 8.240 nan 0.000 0.536 114 R N 0.632 121.126 120.500 -0.011 0.000 2.105 114 R HA -0.104 4.237 4.340 0.000 0.000 0.239 114 R C 2.561 178.895 176.300 0.058 0.000 1.135 114 R CA 1.811 57.917 56.100 0.010 0.000 0.967 114 R CB -1.270 29.033 30.300 0.006 0.000 0.861 114 R HN 0.931 nan 8.270 nan 0.000 0.442 115 G N -0.068 108.785 108.800 0.087 0.000 2.440 115 G HA2 -0.229 3.732 3.960 0.000 0.000 0.218 115 G HA3 -0.229 3.732 3.960 0.000 0.000 0.218 115 G C 1.385 176.408 174.900 0.205 0.000 1.154 115 G CA 0.916 46.106 45.100 0.149 0.000 0.767 115 G HN 0.250 nan 8.290 nan 0.000 0.552 116 V N 0.252 120.285 119.914 0.199 0.000 2.548 116 V HA -0.114 4.006 4.120 0.000 0.000 0.249 116 V C 2.974 179.256 176.094 0.313 0.000 1.055 116 V CA 1.174 63.653 62.300 0.298 0.000 1.065 116 V CB 0.078 31.994 31.823 0.156 0.000 0.681 116 V HN 0.256 nan 8.190 nan 0.000 0.462 117 V N -0.060 119.948 119.914 0.157 0.000 2.270 117 V HA -0.266 3.854 4.120 0.000 0.000 0.245 117 V C 2.385 178.602 176.094 0.205 0.000 1.043 117 V CA 2.145 64.517 62.300 0.120 0.000 1.014 117 V CB -0.591 31.236 31.823 0.006 0.000 0.645 117 V HN 0.583 nan 8.190 nan 0.000 0.447 118 E N 0.181 120.477 120.200 0.160 0.000 2.051 118 E HA -0.208 4.142 4.350 0.000 0.000 0.192 118 E C 2.336 179.068 176.600 0.219 0.000 0.991 118 E CA 1.381 57.881 56.400 0.165 0.000 0.799 118 E CB -0.401 29.365 29.700 0.111 0.000 0.748 118 E HN 0.582 nan 8.360 nan 0.000 0.449 119 A N 0.657 123.613 122.820 0.226 0.000 1.851 119 A HA -0.221 4.099 4.320 0.000 0.000 0.216 119 A C 1.915 179.572 177.584 0.122 0.000 1.195 119 A CA 1.609 53.748 52.037 0.170 0.000 0.622 119 A CB -1.040 18.077 19.000 0.195 0.000 0.831 119 A HN 0.315 nan 8.150 nan 0.000 0.444 120 Y N -1.256 119.169 120.300 0.208 0.000 2.497 120 Y HA -0.135 4.415 4.550 0.001 0.000 0.292 120 Y C 2.347 178.355 175.900 0.181 0.000 1.137 120 Y CA 1.515 59.753 58.100 0.230 0.000 1.285 120 Y CB -0.546 38.130 38.460 0.359 0.000 0.991 120 Y HN 0.634 nan 8.280 nan 0.000 0.556 121 H N -0.036 119.188 119.070 0.257 0.000 2.395 121 H HA -0.011 4.546 4.556 0.001 0.000 0.299 121 H C 2.113 177.428 175.328 -0.022 0.000 1.070 121 H CA 1.413 57.536 56.048 0.124 0.000 1.356 121 H CB 0.196 30.060 29.762 0.171 0.000 1.401 121 H HN 0.110 nan 8.280 nan 0.000 0.524 122 R N -0.227 120.303 120.500 0.050 0.000 2.081 122 R HA -0.079 4.261 4.340 0.000 0.000 0.235 122 R C 2.340 178.564 176.300 -0.126 0.000 1.131 122 R CA 1.417 57.498 56.100 -0.031 0.000 0.960 122 R CB -0.290 30.018 30.300 0.014 0.000 0.856 122 R HN 0.329 nan 8.270 nan 0.000 0.436 123 L N -0.398 120.740 121.223 -0.141 0.000 2.083 123 L HA -0.210 4.130 4.340 0.000 0.000 0.209 123 L C 2.576 179.274 176.870 -0.287 0.000 1.083 123 L CA 1.414 56.155 54.840 -0.165 0.000 0.752 123 L CB -0.554 41.377 42.059 -0.212 0.000 0.899 123 L HN 0.287 nan 8.230 nan 0.000 0.433 124 H N 0.582 119.291 119.070 -0.602 0.000 2.326 124 H HA -0.152 4.404 4.556 0.001 0.000 0.301 124 H C 2.075 177.071 175.328 -0.552 0.000 1.081 124 H CA 1.762 57.289 56.048 -0.868 0.000 1.334 124 H CB 0.088 28.846 29.762 -1.673 0.000 1.385 124 H HN 0.279 nan 8.280 nan 0.000 0.504 125 E N 0.044 119.893 120.200 -0.586 0.000 2.204 125 E HA -0.122 4.228 4.350 0.000 0.000 0.195 125 E C 1.667 178.072 176.600 -0.325 0.000 0.990 125 E CA 0.977 57.114 56.400 -0.439 0.000 0.821 125 E CB 0.034 29.590 29.700 -0.239 0.000 0.750 125 E HN 0.533 nan 8.360 nan 0.000 0.477 126 L N -0.323 120.740 121.223 -0.265 0.000 2.592 126 L HA 0.165 4.506 4.340 0.000 0.000 0.227 126 L C 1.230 177.896 176.870 -0.340 0.000 1.127 126 L CA 0.246 54.983 54.840 -0.171 0.000 0.884 126 L CB 0.164 42.229 42.059 0.011 0.000 1.065 126 L HN 0.233 nan 8.230 nan 0.000 0.457 127 G N -0.200 108.327 108.800 -0.455 0.000 2.136 127 G HA2 -0.306 3.655 3.960 0.000 0.000 0.242 127 G HA3 -0.306 3.655 3.960 0.000 0.000 0.242 127 G C 0.361 174.865 174.900 -0.661 0.000 0.989 127 G CA 0.568 45.370 45.100 -0.498 0.000 0.682 127 G HN 0.559 nan 8.290 nan 0.000 0.522 128 H N -0.358 118.462 119.070 -0.415 0.000 2.788 128 H HA 0.627 5.183 4.556 0.000 0.000 0.262 128 H C 1.607 176.572 175.328 -0.605 0.000 0.968 128 H CA 0.720 56.537 56.048 -0.385 0.000 1.218 128 H CB 0.639 30.250 29.762 -0.253 0.000 1.443 128 H HN 0.690 nan 8.280 nan 0.000 0.478 129 A N 1.443 123.928 122.820 -0.558 0.000 2.312 129 A HA 0.500 4.821 4.320 0.000 0.000 0.326 129 A C -0.824 176.438 177.584 -0.537 0.000 1.172 129 A CA -0.467 51.361 52.037 -0.349 0.000 0.821 129 A CB 0.621 19.564 19.000 -0.096 0.000 1.166 129 A HN 0.358 nan 8.150 nan 0.000 0.493 130 H N 0.546 119.825 119.070 0.347 0.000 2.895 130 H HA 0.617 5.173 4.556 0.000 0.000 0.373 130 H C -0.650 175.046 175.328 0.613 0.000 1.174 130 H CA -0.297 56.030 56.048 0.465 0.000 1.144 130 H CB 2.194 32.109 29.762 0.255 0.000 1.793 130 H HN 0.791 nan 8.280 nan 0.000 0.551 131 S N 1.838 117.922 115.700 0.640 0.000 2.566 131 S HA 0.625 5.095 4.470 0.000 0.000 0.298 131 S C -0.629 174.138 174.600 0.278 0.000 1.083 131 S CA -0.874 57.545 58.200 0.366 0.000 0.978 131 S CB 1.733 65.026 63.200 0.155 0.000 1.073 131 S HN 0.381 nan 8.310 nan 0.000 0.491 132 I N 1.863 122.516 120.570 0.138 0.000 2.410 132 I HA 0.441 4.611 4.170 0.000 0.000 0.286 132 I C -0.675 175.438 176.117 -0.006 0.000 1.009 132 I CA -0.520 60.827 61.300 0.077 0.000 1.111 132 I CB 1.138 39.141 38.000 0.005 0.000 1.262 132 I HN 0.740 nan 8.210 nan 0.000 0.443 133 E N 4.809 124.990 120.200 -0.031 0.000 2.191 133 E HA 0.524 4.874 4.350 0.000 0.000 0.278 133 E C -0.716 175.651 176.600 -0.388 0.000 0.972 133 E CA -0.513 55.722 56.400 -0.275 0.000 0.804 133 E CB 2.341 31.832 29.700 -0.348 0.000 1.110 133 E HN 0.259 nan 8.360 nan 0.000 0.394 134 V N 3.357 122.949 119.914 -0.537 0.000 2.357 134 V HA 0.387 4.508 4.120 0.000 0.000 0.284 134 V C -1.038 174.768 176.094 -0.480 0.000 1.018 134 V CA -0.863 61.200 62.300 -0.396 0.000 0.841 134 V CB 0.309 31.858 31.823 -0.457 0.000 0.991 134 V HN 0.615 nan 8.190 nan 0.000 0.437 135 W N 4.023 125.337 121.300 0.024 0.000 2.529 135 W HA 0.723 5.383 4.660 0.000 0.000 0.321 135 W C 0.186 176.816 176.519 0.185 0.000 1.047 135 W CA -0.816 56.577 57.345 0.079 0.000 1.216 135 W CB 1.284 30.800 29.460 0.092 0.000 1.357 135 W HN 0.358 nan 8.180 nan 0.000 0.489 136 R N 3.276 124.017 120.500 0.401 0.000 2.247 136 R HA 0.269 4.609 4.340 0.000 0.000 0.329 136 R C 0.529 177.002 176.300 0.289 0.000 1.014 136 R CA -0.114 56.222 56.100 0.394 0.000 0.907 136 R CB -0.349 30.167 30.300 0.359 0.000 1.146 136 R HN 0.783 nan 8.270 nan 0.000 0.499 137 E N 1.677 122.020 120.200 0.238 0.000 3.092 137 E HA -0.313 4.037 4.350 0.000 0.000 0.398 137 E C -0.364 176.333 176.600 0.161 0.000 1.486 137 E CA 1.846 58.338 56.400 0.153 0.000 1.183 137 E CB -1.018 28.753 29.700 0.117 0.000 1.571 137 E HN 0.649 nan 8.360 nan 0.000 0.502 138 D N 0.873 121.366 120.400 0.155 0.000 2.398 138 D HA 0.123 4.763 4.640 0.000 0.000 0.210 138 D C -0.260 176.229 176.300 0.314 0.000 1.094 138 D CA 0.282 54.363 54.000 0.135 0.000 0.839 138 D CB 0.343 41.179 40.800 0.060 0.000 0.963 138 D HN 0.178 nan 8.370 nan 0.000 0.506 139 E N 0.918 121.328 120.200 0.350 0.000 2.216 139 E HA 0.245 4.595 4.350 0.000 0.000 0.279 139 E C -0.674 176.157 176.600 0.385 0.000 0.997 139 E CA -0.824 55.788 56.400 0.353 0.000 0.817 139 E CB 1.154 30.976 29.700 0.204 0.000 1.096 139 E HN -0.148 nan 8.360 nan 0.000 0.393 140 L N 6.225 127.588 121.223 0.232 0.000 2.369 140 L HA 0.091 4.431 4.340 0.000 0.000 0.279 140 L C 0.206 177.026 176.870 -0.082 0.000 1.108 140 L CA 0.342 55.046 54.840 -0.226 0.000 0.852 140 L CB 1.092 42.950 42.059 -0.335 0.000 1.169 140 L HN 0.606 nan 8.230 nan 0.000 0.452 141 V N 2.199 121.993 119.914 -0.200 0.000 3.528 141 V HA 0.786 4.907 4.120 0.000 0.000 0.294 141 V C 0.657 176.438 176.094 -0.522 0.000 1.404 141 V CA 0.422 62.593 62.300 -0.215 0.000 1.065 141 V CB -0.514 31.221 31.823 -0.146 0.000 0.904 141 V HN 0.883 nan 8.190 nan 0.000 0.435 142 G N -1.715 106.638 108.800 -0.744 0.000 2.441 142 G HA2 0.706 4.667 3.960 0.000 0.000 0.294 142 G HA3 0.706 4.667 3.960 0.000 0.000 0.294 142 G C -0.576 173.793 174.900 -0.884 0.000 1.393 142 G CA 0.258 44.599 45.100 -1.266 0.000 0.796 142 G HN 1.262 nan 8.290 nan 0.000 0.494 143 G N -1.448 106.922 108.800 -0.717 0.000 2.337 143 G HA2 0.718 4.679 3.960 0.000 0.000 0.298 143 G HA3 0.718 4.679 3.960 0.000 0.000 0.298 143 G C -0.891 174.006 174.900 -0.005 0.000 1.335 143 G CA 0.478 45.463 45.100 -0.191 0.000 0.875 143 G HN 2.078 nan 8.290 nan 0.000 0.579 144 M N -1.269 118.357 119.600 0.043 0.000 2.773 144 M HA 0.890 5.370 4.480 0.000 0.000 0.270 144 M C -1.319 175.068 176.300 0.145 0.000 1.238 144 M CA -1.072 54.271 55.300 0.072 0.000 0.832 144 M CB 2.227 34.795 32.600 -0.054 0.000 1.672 144 M HN 1.763 nan 8.290 nan 0.000 0.480 145 Y N -1.332 118.941 120.300 -0.045 0.000 2.609 145 Y HA 1.015 5.565 4.550 0.000 0.000 0.336 145 Y C -0.824 175.127 175.900 0.085 0.000 1.129 145 Y CA -0.499 57.627 58.100 0.043 0.000 1.040 145 Y CB 1.200 39.558 38.460 -0.170 0.000 1.310 145 Y HN 1.199 nan 8.280 nan 0.000 0.460 146 G N 0.166 109.033 108.800 0.111 0.000 2.606 146 G HA2 0.541 4.502 3.960 0.000 0.000 0.300 146 G HA3 0.541 4.502 3.960 0.000 0.000 0.300 146 G C -2.377 172.300 174.900 -0.371 0.000 1.360 146 G CA -0.847 43.973 45.100 -0.468 0.000 0.783 146 G HN 0.751 nan 8.290 nan 0.000 0.484 147 V N 0.770 120.321 119.914 -0.606 0.000 2.417 147 V HA 0.693 4.813 4.120 0.000 0.000 0.291 147 V C 0.741 176.601 176.094 -0.390 0.000 1.024 147 V CA -0.394 61.659 62.300 -0.413 0.000 0.861 147 V CB 1.019 32.491 31.823 -0.584 0.000 0.985 147 V HN 1.231 nan 8.190 nan 0.000 0.436 148 A N 3.880 126.633 122.820 -0.110 0.000 2.340 148 A HA 0.701 5.021 4.320 0.000 0.000 0.268 148 A C -0.021 177.653 177.584 0.151 0.000 1.100 148 A CA -0.208 51.911 52.037 0.136 0.000 0.803 148 A CB 0.774 19.830 19.000 0.093 0.000 1.043 148 A HN 0.766 nan 8.150 nan 0.000 0.488 149 Q N 0.580 120.531 119.800 0.252 0.000 3.557 149 Q HA 0.458 4.798 4.340 0.000 0.000 0.264 149 Q C 0.378 176.523 176.000 0.242 0.000 0.850 149 Q CA 1.004 56.933 55.803 0.210 0.000 0.833 149 Q CB 0.429 29.280 28.738 0.188 0.000 1.505 149 Q HN 2.073 nan 8.270 nan 0.000 0.402 150 G N 0.325 109.284 108.800 0.264 0.000 2.543 150 G HA2 -0.401 3.559 3.960 0.000 0.000 0.286 150 G HA3 -0.401 3.559 3.960 0.000 0.000 0.286 150 G C 0.687 175.753 174.900 0.278 0.000 1.153 150 G CA 0.538 45.777 45.100 0.232 0.000 0.968 150 G HN 0.855 nan 8.290 nan 0.000 0.544 151 T N -0.816 113.848 114.554 0.184 0.000 3.144 151 T HA 0.533 4.883 4.350 0.000 0.000 0.249 151 T C 0.577 175.454 174.700 0.295 0.000 1.089 151 T CA 1.234 63.402 62.100 0.114 0.000 0.989 151 T CB 0.242 69.093 68.868 -0.028 0.000 0.992 151 T HN 1.352 nan 8.240 nan 0.000 0.540 152 L N 0.808 122.264 121.223 0.388 0.000 2.329 152 L HA 0.780 5.120 4.340 0.000 0.000 0.279 152 L C -1.399 175.803 176.870 0.554 0.000 1.014 152 L CA -1.584 53.514 54.840 0.429 0.000 0.814 152 L CB 1.472 43.674 42.059 0.239 0.000 1.257 152 L HN 0.176 nan 8.230 nan 0.000 0.424 153 F N 4.870 125.031 119.950 0.351 0.000 2.467 153 F HA 0.510 5.037 4.527 0.000 0.000 0.336 153 F C -0.580 175.277 175.800 0.096 0.000 1.123 153 F CA -0.607 57.515 58.000 0.204 0.000 0.964 153 F CB 1.088 40.103 39.000 0.025 0.000 1.136 153 F HN 0.527 nan 8.300 nan 0.000 0.447 154 C N 5.143 124.163 119.300 -0.467 0.000 2.225 154 C HA 0.561 5.021 4.460 0.000 0.000 0.328 154 C C 0.971 175.609 174.990 -0.587 0.000 1.187 154 C CA -0.915 57.917 59.018 -0.310 0.000 1.665 154 C CB -0.563 27.170 27.740 -0.011 0.000 2.253 154 C HN 1.016 nan 8.230 nan 0.000 0.497 155 G N 2.942 111.540 108.800 -0.337 0.000 2.361 155 G HA2 0.274 4.234 3.960 0.000 0.000 0.260 155 G HA3 0.274 4.234 3.960 0.000 0.000 0.260 155 G C 0.619 175.260 174.900 -0.432 0.000 1.261 155 G CA 0.022 44.945 45.100 -0.296 0.000 0.897 155 G HN 0.771 nan 8.290 nan 0.000 0.499 156 E N 0.756 120.597 120.200 -0.599 0.000 2.079 156 E HA 0.107 4.458 4.350 0.000 0.000 0.191 156 E C 0.980 177.184 176.600 -0.661 0.000 0.961 156 E CA 0.670 56.624 56.400 -0.744 0.000 0.823 156 E CB 0.614 29.582 29.700 -1.220 0.000 0.789 156 E HN 0.442 nan 8.360 nan 0.000 0.459 157 S N -1.207 114.067 115.700 -0.709 0.000 2.636 157 S HA 0.627 5.097 4.470 0.000 0.000 0.268 157 S C -1.626 172.889 174.600 -0.141 0.000 1.159 157 S CA -0.652 57.357 58.200 -0.319 0.000 0.815 157 S CB 0.798 63.919 63.200 -0.132 0.000 1.130 157 S HN 0.028 nan 8.310 nan 0.000 0.471 158 M N 2.251 121.833 119.600 -0.031 0.000 2.575 158 M HA 0.672 5.152 4.480 0.000 0.000 0.284 158 M C -1.410 174.954 176.300 0.107 0.000 1.253 158 M CA -0.636 54.681 55.300 0.029 0.000 0.861 158 M CB 2.272 34.849 32.600 -0.039 0.000 1.733 158 M HN 0.703 nan 8.290 nan 0.000 0.462 159 F N -0.712 119.165 119.950 -0.121 0.000 2.645 159 F HA 0.887 5.414 4.527 0.000 0.000 0.310 159 F C -1.289 174.421 175.800 -0.149 0.000 1.102 159 F CA -0.723 57.196 58.000 -0.134 0.000 0.952 159 F CB 1.829 40.755 39.000 -0.123 0.000 1.326 159 F HN 0.563 nan 8.300 nan 0.000 0.456 160 S N 1.773 117.243 115.700 -0.384 0.000 2.572 160 S HA 0.566 5.036 4.470 0.000 0.000 0.274 160 S C -0.424 174.039 174.600 -0.229 0.000 1.150 160 S CA -0.751 57.163 58.200 -0.477 0.000 0.944 160 S CB 1.588 64.595 63.200 -0.322 0.000 1.071 160 S HN 0.804 nan 8.310 nan 0.000 0.479 161 R N 2.702 123.062 120.500 -0.233 0.000 2.446 161 R HA 0.390 4.731 4.340 0.000 0.000 0.254 161 R C -0.121 176.144 176.300 -0.058 0.000 0.918 161 R CA 0.173 56.230 56.100 -0.071 0.000 1.069 161 R CB 0.165 30.469 30.300 0.007 0.000 1.194 161 R HN 0.698 nan 8.270 nan 0.000 0.534 162 M N 0.761 120.302 119.600 -0.098 0.000 2.324 162 M HA 0.227 4.708 4.480 0.000 0.000 0.288 162 M C -1.162 175.138 176.300 -0.001 0.000 1.097 162 M CA -0.768 54.532 55.300 -0.001 0.000 0.928 162 M CB 2.686 35.341 32.600 0.091 0.000 1.648 162 M HN -0.195 nan 8.290 nan 0.000 0.460 163 E N 2.926 123.142 120.200 0.027 0.000 2.900 163 E HA -0.131 4.219 4.350 0.000 0.000 0.259 163 E C -0.230 176.343 176.600 -0.045 0.000 0.918 163 E CA 1.868 58.249 56.400 -0.031 0.000 0.960 163 E CB -0.238 29.441 29.700 -0.036 0.000 0.908 163 E HN 0.767 nan 8.360 nan 0.000 0.511 164 N N 1.413 120.022 118.700 -0.152 0.000 2.850 164 N HA -0.332 4.408 4.740 0.000 0.000 0.249 164 N C 0.445 175.931 175.510 -0.040 0.000 1.060 164 N CA 0.278 53.221 53.050 -0.177 0.000 0.825 164 N CB -0.891 37.246 38.487 -0.583 0.000 1.132 164 N HN 0.500 nan 8.380 nan 0.000 0.564 165 A N 0.079 122.768 122.820 -0.218 0.000 1.874 165 A HA -0.003 4.317 4.320 0.000 0.000 0.214 165 A C 2.149 179.532 177.584 -0.336 0.000 1.189 165 A CA 1.820 53.559 52.037 -0.496 0.000 0.615 165 A CB -0.447 18.159 19.000 -0.657 0.000 0.830 165 A HN 0.329 nan 8.150 nan 0.000 0.443 166 S N 0.472 116.001 115.700 -0.284 0.000 2.377 166 S HA -0.259 4.211 4.470 0.000 0.000 0.224 166 S C 1.953 176.472 174.600 -0.134 0.000 1.042 166 S CA 1.920 60.000 58.200 -0.199 0.000 1.086 166 S CB -0.451 62.693 63.200 -0.093 0.000 0.995 166 S HN 0.610 nan 8.310 nan 0.000 0.428 167 K N 0.479 120.816 120.400 -0.106 0.000 2.089 167 K HA -0.141 4.179 4.320 0.000 0.000 0.210 167 K C 2.404 178.929 176.600 -0.125 0.000 1.048 167 K CA 1.772 57.991 56.287 -0.113 0.000 0.926 167 K CB -0.702 31.723 32.500 -0.126 0.000 0.714 167 K HN 0.344 nan 8.250 nan 0.000 0.448 168 T N 1.034 115.534 114.554 -0.090 0.000 2.652 168 T HA -0.192 4.158 4.350 0.000 0.000 0.267 168 T C 2.014 176.644 174.700 -0.117 0.000 1.039 168 T CA 1.548 63.603 62.100 -0.074 0.000 1.153 168 T CB -0.350 68.590 68.868 0.120 0.000 0.863 168 T HN 0.391 nan 8.240 nan 0.000 0.428 169 A N 1.129 123.881 122.820 -0.112 0.000 1.883 169 A HA -0.032 4.289 4.320 0.000 0.000 0.217 169 A C 2.347 179.911 177.584 -0.034 0.000 1.186 169 A CA 1.298 53.286 52.037 -0.081 0.000 0.624 169 A CB -0.945 17.978 19.000 -0.127 0.000 0.822 169 A HN 0.467 nan 8.150 nan 0.000 0.444 170 L N -0.848 120.340 121.223 -0.059 0.000 2.027 170 L HA -0.126 4.214 4.340 0.000 0.000 0.206 170 L C 2.614 179.483 176.870 -0.000 0.000 1.074 170 L CA 1.722 56.556 54.840 -0.011 0.000 0.745 170 L CB -0.298 41.731 42.059 -0.050 0.000 0.898 170 L HN 0.605 nan 8.230 nan 0.000 0.433 171 L N -0.869 120.292 121.223 -0.102 0.000 1.994 171 L HA -0.215 4.125 4.340 0.000 0.000 0.208 171 L C 2.405 179.182 176.870 -0.155 0.000 1.071 171 L CA 1.340 56.080 54.840 -0.166 0.000 0.745 171 L CB -0.145 41.723 42.059 -0.320 0.000 0.892 171 L HN -0.005 nan 8.230 nan 0.000 0.431 172 V N -0.155 119.659 119.914 -0.167 0.000 2.407 172 V HA -0.308 3.812 4.120 0.000 0.000 0.248 172 V C 2.249 178.338 176.094 -0.009 0.000 1.055 172 V CA 2.099 64.340 62.300 -0.100 0.000 1.049 172 V CB -0.791 30.990 31.823 -0.071 0.000 0.662 172 V HN 0.572 nan 8.190 nan 0.000 0.455 173 F N 0.457 120.351 119.950 -0.093 0.000 2.102 173 F HA -0.210 4.318 4.527 0.000 0.000 0.298 173 F C 2.417 178.201 175.800 -0.026 0.000 1.105 173 F CA 1.718 59.667 58.000 -0.084 0.000 1.239 173 F CB -0.788 38.109 39.000 -0.172 0.000 0.991 173 F HN 0.126 nan 8.300 nan 0.000 0.474 174 C N 0.819 120.023 119.300 -0.160 0.000 2.413 174 C HA -0.165 4.295 4.460 0.000 0.000 0.277 174 C C 2.710 177.619 174.990 -0.135 0.000 1.265 174 C CA 1.444 60.366 59.018 -0.159 0.000 1.752 174 C CB -1.194 26.540 27.740 -0.010 0.000 1.998 174 C HN 0.562 nan 8.230 nan 0.000 0.489 175 E N 0.212 120.339 120.200 -0.121 0.000 2.028 175 E HA -0.172 4.178 4.350 0.000 0.000 0.191 175 E C 2.286 178.800 176.600 -0.144 0.000 0.988 175 E CA 0.907 57.245 56.400 -0.104 0.000 0.799 175 E CB -0.147 29.509 29.700 -0.072 0.000 0.755 175 E HN 0.548 nan 8.360 nan 0.000 0.447 176 E N 0.475 120.588 120.200 -0.146 0.000 2.023 176 E HA -0.202 4.148 4.350 0.000 0.000 0.196 176 E C 1.910 178.469 176.600 -0.069 0.000 1.003 176 E CA 0.808 57.132 56.400 -0.126 0.000 0.809 176 E CB -0.490 29.174 29.700 -0.060 0.000 0.755 176 E HN 0.160 nan 8.360 nan 0.000 0.449 177 F N 2.122 121.843 119.950 -0.382 0.000 2.043 177 F HA -0.255 4.273 4.527 0.000 0.000 0.297 177 F C 2.386 177.992 175.800 -0.324 0.000 1.118 177 F CA 2.025 59.737 58.000 -0.480 0.000 1.202 177 F CB -0.575 37.893 39.000 -0.887 0.000 0.965 177 F HN 0.038 nan 8.300 nan 0.000 0.482 178 I N -2.200 118.234 120.570 -0.227 0.000 2.439 178 I HA 0.013 4.183 4.170 0.000 0.000 0.251 178 I C 2.454 178.434 176.117 -0.228 0.000 1.139 178 I CA 1.406 62.561 61.300 -0.242 0.000 1.438 178 I CB -1.819 36.117 38.000 -0.106 0.000 1.085 178 I HN 0.177 nan 8.210 nan 0.000 0.427 179 G N 0.385 109.040 108.800 -0.240 0.000 2.471 179 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 179 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 179 G C 1.155 175.916 174.900 -0.231 0.000 1.125 179 G CA 0.630 45.575 45.100 -0.258 0.000 0.775 179 G HN 0.634 nan 8.290 nan 0.000 0.548 180 H N -1.238 117.729 119.070 -0.171 0.000 2.505 180 H HA 0.368 4.924 4.556 0.001 0.000 0.286 180 H C 1.777 176.895 175.328 -0.350 0.000 1.072 180 H CA -0.111 55.808 56.048 -0.215 0.000 1.141 180 H CB 0.750 30.416 29.762 -0.160 0.000 1.550 180 H HN 0.386 nan 8.280 nan 0.000 0.547 181 G N 0.374 109.017 108.800 -0.262 0.000 2.218 181 G HA2 -0.249 3.712 3.960 0.000 0.000 0.216 181 G HA3 -0.249 3.712 3.960 0.000 0.000 0.216 181 G C 0.855 175.461 174.900 -0.490 0.000 0.994 181 G CA -0.288 44.630 45.100 -0.304 0.000 0.637 181 G HN 0.614 nan 8.290 nan 0.000 0.505 182 G N -0.017 108.228 108.800 -0.924 0.000 2.353 182 G HA2 0.435 4.396 3.960 0.000 0.000 0.239 182 G HA3 0.435 4.396 3.960 0.000 0.000 0.239 182 G C 0.575 174.932 174.900 -0.905 0.000 1.295 182 G CA 0.796 44.903 45.100 -1.655 0.000 0.884 182 G HN 0.357 nan 8.290 nan 0.000 0.537 183 K N 0.217 120.385 120.400 -0.385 0.000 2.425 183 K HA 0.413 4.733 4.320 0.000 0.000 0.201 183 K C 0.264 176.975 176.600 0.185 0.000 1.128 183 K CA 0.040 56.316 56.287 -0.019 0.000 1.000 183 K CB 0.523 33.039 32.500 0.028 0.000 0.961 183 K HN 0.377 nan 8.250 nan 0.000 0.555 184 L N 0.745 122.146 121.223 0.296 0.000 2.545 184 L HA 0.473 4.813 4.340 0.000 0.000 0.258 184 L C -1.713 175.296 176.870 0.232 0.000 0.942 184 L CA -0.728 54.164 54.840 0.086 0.000 0.855 184 L CB 1.881 43.793 42.059 -0.245 0.000 1.374 184 L HN -0.089 nan 8.230 nan 0.000 0.411 185 I N 2.401 123.004 120.570 0.056 0.000 2.389 185 I HA 0.244 4.414 4.170 0.000 0.000 0.288 185 I C -0.807 175.300 176.117 -0.018 0.000 0.999 185 I CA -0.466 60.894 61.300 0.100 0.000 1.129 185 I CB 1.925 39.982 38.000 0.096 0.000 1.288 185 I HN 0.483 nan 8.210 nan 0.000 0.444 186 D N 4.759 125.170 120.400 0.018 0.000 2.264 186 D HA 0.257 4.897 4.640 0.000 0.000 0.250 186 D C 0.081 176.263 176.300 -0.197 0.000 1.113 186 D CA -0.234 53.717 54.000 -0.082 0.000 0.871 186 D CB 1.308 42.111 40.800 0.005 0.000 1.167 186 D HN 0.533 nan 8.370 nan 0.000 0.447 187 C N 2.444 121.583 119.300 -0.267 0.000 3.336 187 C HA 0.184 4.644 4.460 0.000 0.000 0.291 187 C C 1.349 176.076 174.990 -0.439 0.000 1.363 187 C CA -0.173 58.659 59.018 -0.310 0.000 1.737 187 C CB -1.308 26.293 27.740 -0.232 0.000 2.274 187 C HN 0.820 nan 8.230 nan 0.000 0.663 188 Q N -0.058 119.452 119.800 -0.484 0.000 2.027 188 Q HA -0.272 4.068 4.340 0.000 0.000 0.183 188 Q C 0.077 175.865 176.000 -0.353 0.000 2.910 188 Q CA 2.202 57.679 55.803 -0.543 0.000 0.257 188 Q CB -1.287 26.819 28.738 -1.054 0.000 0.393 188 Q HN 0.426 nan 8.270 nan 0.000 0.385 189 V N 0.983 120.654 119.914 -0.405 0.000 2.487 189 V HA 0.359 4.479 4.120 0.000 0.000 0.298 189 V C -0.343 175.624 176.094 -0.212 0.000 1.028 189 V CA -0.759 61.384 62.300 -0.261 0.000 0.860 189 V CB 1.734 33.389 31.823 -0.280 0.000 0.991 189 V HN 0.377 nan 8.190 nan 0.000 0.427 190 L N 6.295 127.439 121.223 -0.132 0.000 2.638 190 L HA 0.200 4.540 4.340 0.000 0.000 0.273 190 L C 0.224 177.042 176.870 -0.086 0.000 1.147 190 L CA 0.735 55.514 54.840 -0.101 0.000 0.941 190 L CB -0.223 41.799 42.059 -0.061 0.000 1.251 190 L HN 1.036 nan 8.230 nan 0.000 0.479 191 N N 2.137 120.781 118.700 -0.094 0.000 2.563 191 N HA 0.232 4.972 4.740 0.000 0.000 0.288 191 N C 0.352 175.837 175.510 -0.042 0.000 1.246 191 N CA -0.663 52.345 53.050 -0.070 0.000 0.946 191 N CB 0.557 38.992 38.487 -0.087 0.000 1.213 191 N HN 0.297 nan 8.380 nan 0.000 0.578 192 D N -1.826 118.561 120.400 -0.022 0.000 2.144 192 D HA -0.119 4.521 4.640 0.000 0.000 0.200 192 D C 1.279 177.592 176.300 0.021 0.000 0.978 192 D CA 1.346 55.344 54.000 -0.004 0.000 0.833 192 D CB -0.292 40.508 40.800 0.000 0.000 0.961 192 D HN 0.707 nan 8.370 nan 0.000 0.470 193 H N -0.527 118.502 119.070 -0.069 0.000 2.395 193 H HA 0.015 4.571 4.556 0.000 0.000 0.299 193 H C 1.941 177.229 175.328 -0.067 0.000 1.070 193 H CA 1.704 57.711 56.048 -0.069 0.000 1.356 193 H CB -0.197 29.514 29.762 -0.084 0.000 1.401 193 H HN -0.063 nan 8.280 nan 0.000 0.524 194 T N -0.318 114.198 114.554 -0.063 0.000 2.708 194 T HA -0.136 4.214 4.350 0.000 0.000 0.266 194 T C 2.136 176.772 174.700 -0.107 0.000 1.037 194 T CA 1.371 63.403 62.100 -0.113 0.000 1.146 194 T CB -0.609 68.196 68.868 -0.106 0.000 0.865 194 T HN 0.537 nan 8.240 nan 0.000 0.435 195 A N 1.339 124.113 122.820 -0.077 0.000 1.933 195 A HA -0.083 4.237 4.320 0.000 0.000 0.218 195 A C 2.512 180.064 177.584 -0.054 0.000 1.175 195 A CA 2.177 54.180 52.037 -0.056 0.000 0.628 195 A CB -0.800 18.176 19.000 -0.041 0.000 0.814 195 A HN 0.636 nan 8.150 nan 0.000 0.444 196 S N -0.437 115.221 115.700 -0.070 0.000 2.474 196 S HA 0.042 4.512 4.470 0.000 0.000 0.235 196 S C 1.528 176.127 174.600 -0.001 0.000 0.997 196 S CA 1.144 59.322 58.200 -0.037 0.000 0.949 196 S CB -0.450 62.713 63.200 -0.061 0.000 0.766 196 S HN 0.439 nan 8.310 nan 0.000 0.517 197 L N 0.583 121.751 121.223 -0.091 0.000 2.558 197 L HA 0.338 4.678 4.340 0.000 0.000 0.225 197 L C 1.855 178.733 176.870 0.012 0.000 1.128 197 L CA 0.495 55.291 54.840 -0.072 0.000 0.868 197 L CB -0.113 41.842 42.059 -0.172 0.000 1.006 197 L HN 0.631 nan 8.230 nan 0.000 0.454 198 G N -0.473 108.333 108.800 0.010 0.000 2.192 198 G HA2 -0.196 3.764 3.960 0.000 0.000 0.193 198 G HA3 -0.196 3.764 3.960 0.000 0.000 0.193 198 G C 0.407 175.322 174.900 0.025 0.000 0.999 198 G CA -0.190 44.928 45.100 0.030 0.000 0.659 198 G HN 0.391 nan 8.290 nan 0.000 0.503 199 A N -0.015 122.797 122.820 -0.014 0.000 2.511 199 A HA 0.557 4.877 4.320 0.000 0.000 0.242 199 A C 1.067 178.649 177.584 -0.003 0.000 1.069 199 A CA 0.927 52.947 52.037 -0.028 0.000 0.763 199 A CB -0.208 18.748 19.000 -0.073 0.000 1.001 199 A HN 2.076 nan 8.150 nan 0.000 0.498 200 C N 1.312 120.623 119.300 0.019 0.000 2.889 200 C HA 0.824 5.284 4.460 0.000 0.000 0.307 200 C C -0.462 174.555 174.990 0.045 0.000 1.251 200 C CA -0.880 58.172 59.018 0.055 0.000 1.593 200 C CB 0.872 28.693 27.740 0.134 0.000 2.104 200 C HN 0.882 nan 8.230 nan 0.000 0.476 201 E N 1.390 121.623 120.200 0.055 0.000 2.231 201 E HA 0.703 5.054 4.350 0.000 0.000 0.277 201 E C -0.444 176.219 176.600 0.105 0.000 0.999 201 E CA -0.302 56.130 56.400 0.053 0.000 0.827 201 E CB 1.640 31.361 29.700 0.035 0.000 1.101 201 E HN 0.754 nan 8.360 nan 0.000 0.393 202 I N -1.281 119.358 120.570 0.116 0.000 2.769 202 I HA 0.548 4.718 4.170 0.000 0.000 0.298 202 I C -2.843 173.355 176.117 0.136 0.000 1.128 202 I CA -3.235 58.166 61.300 0.168 0.000 1.031 202 I CB 2.120 40.292 38.000 0.285 0.000 1.235 202 I HN 0.176 nan 8.210 nan 0.000 0.423 203 P HA 0.065 nan 4.420 nan 0.000 0.266 203 P C 0.398 177.773 177.300 0.125 0.000 1.193 203 P CA -0.152 63.007 63.100 0.099 0.000 0.770 203 P CB 0.590 32.336 31.700 0.076 0.000 0.836 204 R N 3.757 124.326 120.500 0.114 0.000 2.103 204 R HA -0.235 4.105 4.340 0.000 0.000 0.242 204 R C 2.076 178.469 176.300 0.156 0.000 1.142 204 R CA 1.688 57.879 56.100 0.151 0.000 0.960 204 R CB -0.280 30.090 30.300 0.116 0.000 0.858 204 R HN 0.379 nan 8.270 nan 0.000 0.439 205 R N 0.243 120.796 120.500 0.088 0.000 2.091 205 R HA -0.155 4.186 4.340 0.000 0.000 0.238 205 R C 1.289 177.587 176.300 -0.003 0.000 1.136 205 R CA 2.148 58.273 56.100 0.041 0.000 0.959 205 R CB -0.234 30.078 30.300 0.020 0.000 0.856 205 R HN 0.303 nan 8.270 nan 0.000 0.437 206 D N -0.554 119.842 120.400 -0.006 0.000 2.144 206 D HA -0.175 4.466 4.640 0.000 0.000 0.200 206 D C 1.606 177.815 176.300 -0.152 0.000 0.978 206 D CA 0.963 54.866 54.000 -0.162 0.000 0.833 206 D CB -0.446 40.296 40.800 -0.097 0.000 0.961 206 D HN 0.285 nan 8.370 nan 0.000 0.470 207 Y N 1.731 122.050 120.300 0.032 0.000 2.145 207 Y HA -0.153 4.397 4.550 0.001 0.000 0.286 207 Y C 2.131 178.097 175.900 0.111 0.000 1.145 207 Y CA 1.317 59.511 58.100 0.157 0.000 1.148 207 Y CB -0.473 38.058 38.460 0.119 0.000 0.981 207 Y HN -0.102 nan 8.280 nan 0.000 0.507 208 L N 0.113 121.296 121.223 -0.067 0.000 2.191 208 L HA -0.224 4.116 4.340 0.000 0.000 0.212 208 L C 2.139 178.930 176.870 -0.131 0.000 1.103 208 L CA 1.084 55.846 54.840 -0.130 0.000 0.769 208 L CB -0.652 41.409 42.059 0.003 0.000 0.908 208 L HN 0.277 nan 8.230 nan 0.000 0.438 209 N N -0.219 118.399 118.700 -0.137 0.000 2.106 209 N HA -0.169 4.571 4.740 0.000 0.000 0.188 209 N C 1.902 177.370 175.510 -0.069 0.000 1.029 209 N CA 1.429 54.399 53.050 -0.134 0.000 0.848 209 N CB -0.377 37.977 38.487 -0.222 0.000 1.007 209 N HN 0.379 nan 8.380 nan 0.000 0.423 210 Y N 1.204 121.471 120.300 -0.056 0.000 2.165 210 Y HA -0.118 4.432 4.550 0.000 0.000 0.286 210 Y C 2.483 178.313 175.900 -0.115 0.000 1.155 210 Y CA 0.219 58.293 58.100 -0.043 0.000 1.164 210 Y CB -0.132 38.316 38.460 -0.020 0.000 0.978 210 Y HN 0.066 nan 8.280 nan 0.000 0.513 211 L N 1.140 122.295 121.223 -0.113 0.000 2.017 211 L HA -0.282 4.058 4.340 0.000 0.000 0.208 211 L C 1.816 178.661 176.870 -0.042 0.000 1.073 211 L CA 2.115 56.851 54.840 -0.174 0.000 0.745 211 L CB -1.123 40.692 42.059 -0.408 0.000 0.894 211 L HN 0.412 nan 8.230 nan 0.000 0.432 212 N N -1.039 117.640 118.700 -0.034 0.000 2.309 212 N HA -0.253 4.487 4.740 0.000 0.000 0.182 212 N C 1.825 177.353 175.510 0.030 0.000 1.018 212 N CA 0.843 53.894 53.050 0.001 0.000 0.876 212 N CB 0.202 38.686 38.487 -0.005 0.000 0.972 212 N HN 0.408 nan 8.380 nan 0.000 0.434 213 Q N 0.380 120.209 119.800 0.049 0.000 2.062 213 Q HA 0.102 4.442 4.340 0.000 0.000 0.196 213 Q C 1.880 177.926 176.000 0.077 0.000 0.967 213 Q CA 1.377 57.224 55.803 0.072 0.000 0.832 213 Q CB 0.097 28.905 28.738 0.116 0.000 0.899 213 Q HN 0.384 nan 8.270 nan 0.000 0.442 214 M N -0.124 119.528 119.600 0.087 0.000 2.349 214 M HA -0.028 4.452 4.480 0.000 0.000 0.266 214 M C 1.747 178.106 176.300 0.099 0.000 1.076 214 M CA 0.924 56.279 55.300 0.092 0.000 1.126 214 M CB -0.007 32.657 32.600 0.107 0.000 1.392 214 M HN 0.127 nan 8.290 nan 0.000 0.440 215 R N 0.812 121.364 120.500 0.087 0.000 2.193 215 R HA -0.093 4.247 4.340 0.000 0.000 0.229 215 R C 1.296 177.654 176.300 0.096 0.000 1.110 215 R CA 1.159 57.318 56.100 0.099 0.000 0.988 215 R CB -0.677 29.671 30.300 0.080 0.000 0.871 215 R HN 0.376 nan 8.270 nan 0.000 0.458 216 L N 0.948 122.218 121.223 0.077 0.000 2.640 216 L HA 0.298 4.638 4.340 0.000 0.000 0.230 216 L C 1.046 177.955 176.870 0.065 0.000 1.123 216 L CA -0.282 54.599 54.840 0.069 0.000 0.900 216 L CB 0.503 42.594 42.059 0.054 0.000 1.146 216 L HN 0.242 nan 8.230 nan 0.000 0.484 217 G N 1.046 109.887 108.800 0.067 0.000 2.547 217 G HA2 0.567 4.527 3.960 0.000 0.000 0.291 217 G HA3 0.567 4.527 3.960 0.000 0.000 0.291 217 G C -0.417 174.519 174.900 0.059 0.000 1.211 217 G CA -0.410 44.719 45.100 0.048 0.000 0.950 217 G HN 0.308 nan 8.290 nan 0.000 0.504 218 R N -1.272 119.245 120.500 0.029 0.000 2.739 218 R HA 0.688 5.028 4.340 0.000 0.000 0.271 218 R C -1.279 174.998 176.300 -0.038 0.000 1.010 218 R CA -0.970 55.152 56.100 0.037 0.000 0.897 218 R CB 1.270 31.602 30.300 0.053 0.000 1.236 218 R HN 0.372 nan 8.270 nan 0.000 0.466 219 L N 0.512 121.700 121.223 -0.058 0.000 2.331 219 L HA 0.617 4.958 4.340 0.000 0.000 0.268 219 L C -2.085 174.724 176.870 -0.102 0.000 1.015 219 L CA -2.770 51.941 54.840 -0.214 0.000 0.807 219 L CB 1.557 43.289 42.059 -0.546 0.000 1.293 219 L HN 0.439 nan 8.230 nan 0.000 0.451 220 P HA -0.008 nan 4.420 nan 0.000 0.266 220 P C 0.041 177.350 177.300 0.015 0.000 1.186 220 P CA 0.048 63.106 63.100 -0.070 0.000 0.767 220 P CB 0.351 31.953 31.700 -0.163 0.000 0.820 221 N N 1.944 120.660 118.700 0.027 0.000 2.247 221 N HA -0.190 4.550 4.740 0.000 0.000 0.189 221 N C 0.939 176.505 175.510 0.093 0.000 1.009 221 N CA 1.569 54.660 53.050 0.068 0.000 0.872 221 N CB -0.505 38.009 38.487 0.046 0.000 0.980 221 N HN 0.658 nan 8.380 nan 0.000 0.436 222 N N -1.313 117.420 118.700 0.056 0.000 2.203 222 N HA 0.018 4.759 4.740 0.000 0.000 0.207 222 N C 1.284 176.807 175.510 0.022 0.000 1.130 222 N CA -0.359 52.723 53.050 0.054 0.000 0.861 222 N CB -0.256 38.242 38.487 0.018 0.000 1.005 222 N HN -0.010 nan 8.380 nan 0.000 0.507 223 F N 1.178 121.031 119.950 -0.162 0.000 2.154 223 F HA -0.120 4.408 4.527 0.000 0.000 0.301 223 F C 0.818 176.419 175.800 -0.332 0.000 1.087 223 F CA 1.549 59.346 58.000 -0.337 0.000 1.274 223 F CB -0.085 38.583 39.000 -0.554 0.000 1.009 223 F HN 0.079 nan 8.300 nan 0.000 0.485 224 W N -0.405 120.961 121.300 0.110 0.000 3.278 224 W HA 0.302 4.962 4.660 0.000 0.000 0.308 224 W C 0.198 176.769 176.519 0.087 0.000 1.253 224 W CA -0.326 57.036 57.345 0.028 0.000 1.759 224 W CB -0.434 29.026 29.460 0.000 0.000 1.093 224 W HN -0.432 nan 8.180 nan 0.000 0.648 225 V N 3.386 123.435 119.914 0.225 0.000 2.599 225 V HA -0.022 4.099 4.120 0.000 0.000 0.300 225 V C -1.649 174.567 176.094 0.204 0.000 1.034 225 V CA -1.385 61.028 62.300 0.188 0.000 1.115 225 V CB 0.136 32.028 31.823 0.115 0.000 0.934 225 V HN -0.279 nan 8.190 nan 0.000 0.485 226 P HA 0.168 nan 4.420 nan 0.000 0.261 226 P C -0.411 177.118 177.300 0.381 0.000 1.183 226 P CA 0.392 63.709 63.100 0.362 0.000 0.761 226 P CB 0.251 32.130 31.700 0.299 0.000 0.785 227 R N 1.736 122.485 120.500 0.416 0.000 2.741 227 R HA 0.555 4.895 4.340 0.000 0.000 0.276 227 R C -1.615 174.698 176.300 0.022 0.000 1.028 227 R CA -0.994 55.275 56.100 0.281 0.000 0.865 227 R CB 0.081 30.455 30.300 0.123 0.000 1.268 227 R HN 0.380 nan 8.270 nan 0.000 0.475 228 C N 2.130 121.429 119.300 -0.002 0.000 2.435 228 C HA 0.460 4.920 4.460 0.000 0.000 0.375 228 C C 1.252 176.241 174.990 -0.002 0.000 1.281 228 C CA -0.560 58.411 59.018 -0.078 0.000 1.963 228 C CB -0.674 27.049 27.740 -0.029 0.000 2.490 228 C HN 0.763 nan 8.230 nan 0.000 0.557 229 L N 3.914 125.159 121.223 0.036 0.000 2.425 229 L HA 0.383 4.724 4.340 0.000 0.000 0.215 229 L C 0.068 177.061 176.870 0.205 0.000 1.065 229 L CA 0.343 55.237 54.840 0.091 0.000 0.842 229 L CB -0.106 42.005 42.059 0.088 0.000 1.033 229 L HN 0.649 nan 8.230 nan 0.000 0.474 230 F N 0.180 120.154 119.950 0.041 0.000 2.607 230 F HA 0.497 5.024 4.527 0.000 0.000 0.322 230 F C -0.778 175.055 175.800 0.055 0.000 1.176 230 F CA -0.552 57.484 58.000 0.061 0.000 0.977 230 F CB 1.788 40.857 39.000 0.116 0.000 1.242 230 F HN -0.318 nan 8.300 nan 0.000 0.465 231 S N 7.385 122.708 115.700 -0.628 0.000 2.775 231 S HA 0.642 5.112 4.470 0.000 0.000 0.277 231 S C -2.475 171.742 174.600 -0.638 0.000 1.156 231 S CA -0.937 56.957 58.200 -0.511 0.000 1.081 231 S CB 0.526 63.596 63.200 -0.216 0.000 1.054 231 S HN 0.597 nan 8.310 nan 0.000 0.482 232 P HA 0.000 nan 4.420 nan 0.000 0.216 232 P CA 0.000 62.825 63.100 -0.458 0.000 0.800 232 P CB 0.000 31.526 31.700 -0.289 0.000 0.726