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 2qer_1_A DATA FIRST_RESID 17 DATA SEQUENCE QGVRIITNYG DLKFELFCSQ CPKACKNFLA LSASGYYKNT IFHKNIKGFI DATA SEQUENCE IQGGDPTGTG KGGESIYGRY FDDEIYPELK YDRRGILSMA SXXASKKPNT DATA SEQUENCE NGSQFFITYS SLPQLNGEYV IFGKLIDGFE TLNTLENCPS DKSHKPIDEI DATA SEQUENCE IIKDIVIHSN 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 176.047 176.000 0.078 0.000 1.003 17 Q CA 0.000 55.850 55.803 0.079 0.000 1.022 17 Q CB 0.000 28.787 28.738 0.081 0.000 1.108 18 G N 0.327 109.187 108.800 0.099 0.000 2.452 18 G HA2 0.716 4.675 3.960 -0.002 0.000 0.324 18 G HA3 0.716 4.675 3.960 -0.002 0.000 0.324 18 G C -0.620 174.366 174.900 0.143 0.000 1.214 18 G CA -0.493 44.670 45.100 0.105 0.000 0.947 18 G HN 0.441 nan 8.290 nan 0.000 0.478 19 V N -0.392 119.608 119.914 0.144 0.000 2.960 19 V HA 0.847 4.966 4.120 -0.002 0.000 0.315 19 V C -0.373 175.821 176.094 0.167 0.000 1.087 19 V CA -1.562 60.842 62.300 0.173 0.000 0.982 19 V CB 2.024 33.977 31.823 0.216 0.000 1.039 19 V HN 0.808 nan 8.190 nan 0.000 0.437 20 R N 2.474 123.067 120.500 0.155 0.000 2.409 20 R HA 0.664 5.003 4.340 -0.002 0.000 0.313 20 R C -1.255 175.133 176.300 0.147 0.000 0.953 20 R CA -0.674 55.503 56.100 0.128 0.000 0.849 20 R CB 1.405 31.771 30.300 0.110 0.000 1.171 20 R HN 0.896 nan 8.270 nan 0.000 0.458 21 I N 6.639 127.327 120.570 0.197 0.000 2.337 21 I HA 0.217 4.386 4.170 -0.002 0.000 0.291 21 I C 0.019 176.244 176.117 0.180 0.000 1.046 21 I CA -0.387 61.034 61.300 0.202 0.000 1.324 21 I CB 1.113 39.299 38.000 0.310 0.000 1.409 21 I HN 0.503 nan 8.210 nan 0.000 0.494 22 I N 6.589 127.247 120.570 0.146 0.000 2.297 22 I HA 0.221 4.390 4.170 -0.002 0.000 0.291 22 I C 0.655 176.864 176.117 0.153 0.000 1.033 22 I CA -0.159 61.218 61.300 0.128 0.000 1.253 22 I CB 1.061 39.117 38.000 0.093 0.000 1.396 22 I HN 0.589 nan 8.210 nan 0.000 0.476 23 T N 1.145 115.808 114.554 0.180 0.000 2.940 23 T HA 0.243 4.592 4.350 -0.002 0.000 0.288 23 T C 0.886 175.677 174.700 0.152 0.000 1.045 23 T CA -0.954 61.279 62.100 0.223 0.000 1.018 23 T CB 1.410 70.490 68.868 0.354 0.000 1.151 23 T HN 0.590 nan 8.240 nan 0.000 0.529 24 N N -0.317 118.457 118.700 0.124 0.000 2.575 24 N HA -0.040 4.699 4.740 -0.002 0.000 0.192 24 N C 0.050 175.417 175.510 -0.238 0.000 1.200 24 N CA 0.494 53.509 53.050 -0.059 0.000 0.897 24 N CB -0.686 37.727 38.487 -0.124 0.000 0.990 24 N HN 0.767 nan 8.380 nan 0.000 0.449 25 Y N -0.680 119.668 120.300 0.081 0.000 2.588 25 Y HA 0.442 4.991 4.550 -0.001 0.000 0.247 25 Y C 1.361 177.292 175.900 0.052 0.000 1.157 25 Y CA 0.035 58.172 58.100 0.061 0.000 1.215 25 Y CB 0.919 39.415 38.460 0.060 0.000 1.245 25 Y HN 0.271 nan 8.280 nan 0.000 0.534 26 G N 0.058 108.956 108.800 0.163 0.000 2.371 26 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.663 26 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.663 26 G C -1.936 173.029 174.900 0.108 0.000 1.311 26 G CA -1.186 43.981 45.100 0.112 0.000 0.985 26 G HN -0.095 nan 8.290 nan 0.000 0.566 27 D N -0.093 120.347 120.400 0.067 0.000 2.175 27 D HA 0.653 5.292 4.640 -0.002 0.000 0.248 27 D C 0.161 176.461 176.300 0.000 0.000 1.047 27 D CA -0.031 54.001 54.000 0.053 0.000 0.883 27 D CB 1.636 42.455 40.800 0.032 0.000 1.180 27 D HN 0.459 nan 8.370 nan 0.000 0.438 28 L N 1.806 123.037 121.223 0.014 0.000 2.319 28 L HA 0.370 4.709 4.340 -0.002 0.000 0.281 28 L C 0.266 177.036 176.870 -0.167 0.000 1.005 28 L CA -0.681 54.085 54.840 -0.122 0.000 0.828 28 L CB 1.443 43.513 42.059 0.018 0.000 1.227 28 L HN 0.026 nan 8.230 nan 0.000 0.415 29 K N 3.453 123.631 120.400 -0.370 0.000 2.240 29 K HA 0.543 4.862 4.320 -0.002 0.000 0.271 29 K C -1.472 174.825 176.600 -0.505 0.000 1.018 29 K CA -0.437 55.666 56.287 -0.306 0.000 0.874 29 K CB 0.882 33.206 32.500 -0.293 0.000 1.098 29 K HN 0.270 nan 8.250 nan 0.000 0.458 30 F N 1.883 121.728 119.950 -0.176 0.000 2.508 30 F HA 0.240 4.766 4.527 -0.001 0.000 0.325 30 F C 0.454 176.135 175.800 -0.198 0.000 1.090 30 F CA -0.757 57.103 58.000 -0.232 0.000 0.945 30 F CB 1.713 40.528 39.000 -0.308 0.000 1.156 30 F HN 0.475 nan 8.300 nan 0.000 0.463 31 E N 4.078 124.247 120.200 -0.051 0.000 2.227 31 E HA 0.418 4.767 4.350 -0.002 0.000 0.282 31 E C -1.340 175.097 176.600 -0.271 0.000 1.015 31 E CA -0.425 55.930 56.400 -0.075 0.000 0.823 31 E CB 0.889 30.586 29.700 -0.004 0.000 1.081 31 E HN 0.607 nan 8.360 nan 0.000 0.396 32 L N 4.956 126.074 121.223 -0.176 0.000 2.325 32 L HA 0.325 4.664 4.340 -0.002 0.000 0.279 32 L C -0.174 176.644 176.870 -0.086 0.000 1.054 32 L CA -0.767 53.924 54.840 -0.249 0.000 0.804 32 L CB 0.967 43.017 42.059 -0.014 0.000 1.200 32 L HN 0.663 nan 8.230 nan 0.000 0.436 33 F N 1.248 121.234 119.950 0.061 0.000 2.573 33 F HA 0.125 4.650 4.527 -0.003 0.000 0.349 33 F C 1.369 177.221 175.800 0.086 0.000 1.213 33 F CA -0.948 57.089 58.000 0.061 0.000 1.300 33 F CB 0.107 39.138 39.000 0.052 0.000 1.661 33 F HN 0.605 nan 8.300 nan 0.000 0.616 34 C N -0.460 118.975 119.300 0.224 0.000 2.413 34 C HA -0.197 4.262 4.460 -0.002 0.000 0.276 34 C C 2.815 177.879 174.990 0.123 0.000 1.236 34 C CA 1.339 60.448 59.018 0.152 0.000 1.735 34 C CB -0.856 26.951 27.740 0.111 0.000 2.031 34 C HN 0.743 nan 8.230 nan 0.000 0.474 35 S N 0.365 116.126 115.700 0.102 0.000 2.368 35 S HA -0.220 4.249 4.470 -0.002 0.000 0.225 35 S C 1.879 176.496 174.600 0.028 0.000 1.030 35 S CA 1.536 59.764 58.200 0.048 0.000 0.999 35 S CB -0.346 62.864 63.200 0.016 0.000 0.844 35 S HN 0.713 nan 8.310 nan 0.000 0.459 36 Q N -0.896 118.936 119.800 0.053 0.000 2.204 36 Q HA 0.143 4.482 4.340 -0.002 0.000 0.198 36 Q C 0.420 176.530 176.000 0.183 0.000 0.946 36 Q CA 0.680 56.486 55.803 0.005 0.000 0.859 36 Q CB 0.270 28.994 28.738 -0.023 0.000 0.946 36 Q HN 0.424 nan 8.270 nan 0.000 0.474 37 C N 1.722 121.167 119.300 0.241 0.000 3.163 37 C HA 0.275 4.734 4.460 -0.002 0.000 0.228 37 C C -1.582 173.515 174.990 0.178 0.000 1.593 37 C CA -1.216 57.964 59.018 0.269 0.000 1.489 37 C CB 0.136 28.081 27.740 0.341 0.000 2.294 37 C HN 0.360 nan 8.230 nan 0.000 0.508 38 P HA -0.142 nan 4.420 nan 0.000 0.218 38 P C 1.332 178.666 177.300 0.057 0.000 1.149 38 P CA 1.551 64.704 63.100 0.087 0.000 0.817 38 P CB 0.324 32.063 31.700 0.066 0.000 0.785 39 K N 0.046 120.470 120.400 0.039 0.000 2.025 39 K HA -0.008 4.311 4.320 -0.002 0.000 0.207 39 K C 2.409 178.949 176.600 -0.101 0.000 1.049 39 K CA 1.378 57.637 56.287 -0.045 0.000 0.933 39 K CB -0.610 31.803 32.500 -0.144 0.000 0.714 39 K HN 0.010 nan 8.250 nan 0.000 0.438 40 A N 1.142 123.967 122.820 0.009 0.000 1.902 40 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 40 A C 2.417 179.812 177.584 -0.314 0.000 1.181 40 A CA 1.455 53.422 52.037 -0.117 0.000 0.623 40 A CB -0.965 17.935 19.000 -0.167 0.000 0.818 40 A HN 0.402 nan 8.150 nan 0.000 0.443 41 C N -1.053 118.193 119.300 -0.091 0.000 2.446 41 C HA -0.008 4.451 4.460 -0.002 0.000 0.277 41 C C 2.679 177.705 174.990 0.061 0.000 1.275 41 C CA 1.383 60.438 59.018 0.061 0.000 1.727 41 C CB -0.823 27.009 27.740 0.153 0.000 2.010 41 C HN 0.675 nan 8.230 nan 0.000 0.486 42 K N 1.910 122.320 120.400 0.015 0.000 2.032 42 K HA -0.145 4.174 4.320 -0.002 0.000 0.209 42 K C 1.734 178.270 176.600 -0.106 0.000 1.048 42 K CA 1.895 58.173 56.287 -0.016 0.000 0.927 42 K CB -0.625 31.883 32.500 0.014 0.000 0.712 42 K HN 0.467 nan 8.250 nan 0.000 0.441 43 N N -0.604 117.984 118.700 -0.186 0.000 2.036 43 N HA -0.203 4.536 4.740 -0.002 0.000 0.195 43 N C 1.608 177.054 175.510 -0.106 0.000 1.037 43 N CA 1.726 54.592 53.050 -0.308 0.000 0.855 43 N CB -0.417 37.814 38.487 -0.427 0.000 1.033 43 N HN 0.228 nan 8.380 nan 0.000 0.423 44 F N 0.711 120.568 119.950 -0.154 0.000 2.134 44 F HA 0.021 4.547 4.527 -0.002 0.000 0.299 44 F C 1.925 177.748 175.800 0.037 0.000 1.097 44 F CA 1.111 59.110 58.000 -0.003 0.000 1.264 44 F CB -0.282 38.709 39.000 -0.015 0.000 1.001 44 F HN 0.082 nan 8.300 nan 0.000 0.479 45 L N -0.532 120.727 121.223 0.061 0.000 2.027 45 L HA -0.182 4.157 4.340 -0.002 0.000 0.206 45 L C 2.745 179.556 176.870 -0.099 0.000 1.074 45 L CA 1.227 56.054 54.840 -0.021 0.000 0.745 45 L CB -1.208 40.871 42.059 0.033 0.000 0.898 45 L HN 0.195 nan 8.230 nan 0.000 0.433 46 A N 0.022 122.764 122.820 -0.130 0.000 1.930 46 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 46 A C 2.245 179.700 177.584 -0.215 0.000 1.175 46 A CA 1.175 53.110 52.037 -0.170 0.000 0.627 46 A CB -0.585 18.285 19.000 -0.218 0.000 0.815 46 A HN 0.332 nan 8.150 nan 0.000 0.443 47 L N -0.459 120.594 121.223 -0.283 0.000 2.017 47 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 47 L C 2.883 179.583 176.870 -0.285 0.000 1.073 47 L CA 1.482 56.087 54.840 -0.392 0.000 0.745 47 L CB -0.560 41.131 42.059 -0.614 0.000 0.894 47 L HN 0.324 nan 8.230 nan 0.000 0.432 48 S N 0.159 115.735 115.700 -0.207 0.000 2.359 48 S HA -0.219 4.250 4.470 -0.002 0.000 0.224 48 S C 2.202 176.760 174.600 -0.071 0.000 1.035 48 S CA 1.360 59.505 58.200 -0.091 0.000 1.018 48 S CB -0.408 62.681 63.200 -0.184 0.000 0.876 48 S HN 0.506 nan 8.310 nan 0.000 0.448 49 A N 1.632 124.400 122.820 -0.086 0.000 1.933 49 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 49 A C 2.251 179.802 177.584 -0.055 0.000 1.175 49 A CA 1.902 53.904 52.037 -0.060 0.000 0.628 49 A CB -0.782 18.181 19.000 -0.061 0.000 0.814 49 A HN 0.624 nan 8.150 nan 0.000 0.444 50 S N -1.753 113.903 115.700 -0.074 0.000 2.603 50 S HA 0.356 4.825 4.470 -0.002 0.000 0.220 50 S C 1.373 175.956 174.600 -0.029 0.000 0.967 50 S CA 1.055 59.221 58.200 -0.056 0.000 0.920 50 S CB -0.441 62.712 63.200 -0.078 0.000 0.773 50 S HN 1.960 nan 8.310 nan 0.000 0.529 51 G N 0.361 109.145 108.800 -0.027 0.000 2.143 51 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.249 51 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.249 51 G C 0.223 175.111 174.900 -0.019 0.000 0.981 51 G CA 0.324 45.416 45.100 -0.013 0.000 0.665 51 G HN 0.583 nan 8.290 nan 0.000 0.528 52 Y N -0.145 120.026 120.300 -0.215 0.000 2.384 52 Y HA -0.002 4.546 4.550 -0.003 0.000 0.289 52 Y C 2.192 177.920 175.900 -0.287 0.000 1.152 52 Y CA 2.316 60.232 58.100 -0.308 0.000 1.258 52 Y CB -0.026 38.138 38.460 -0.493 0.000 0.979 52 Y HN 0.512 nan 8.280 nan 0.000 0.549 53 Y N -0.630 119.691 120.300 0.036 0.000 2.458 53 Y HA 0.182 4.731 4.550 -0.003 0.000 0.256 53 Y C 0.616 176.496 175.900 -0.034 0.000 1.159 53 Y CA -0.613 57.489 58.100 0.003 0.000 1.261 53 Y CB 0.194 38.672 38.460 0.031 0.000 1.119 53 Y HN -0.304 nan 8.280 nan 0.000 0.524 54 K N 1.966 122.413 120.400 0.078 0.000 2.447 54 K HA -0.067 4.252 4.320 -0.002 0.000 0.281 54 K C 0.148 176.754 176.600 0.010 0.000 1.031 54 K CA 0.219 56.529 56.287 0.039 0.000 1.019 54 K CB 0.156 32.664 32.500 0.014 0.000 0.918 54 K HN 0.144 nan 8.250 nan 0.000 0.476 55 N N 1.113 119.824 118.700 0.019 0.000 2.740 55 N HA -0.159 4.580 4.740 -0.002 0.000 0.248 55 N C -1.010 174.498 175.510 -0.004 0.000 1.062 55 N CA 1.235 54.289 53.050 0.008 0.000 0.704 55 N CB -0.911 37.574 38.487 -0.003 0.000 0.968 55 N HN 0.802 nan 8.380 nan 0.000 0.547 56 T N -2.185 112.369 114.554 0.001 0.000 2.948 56 T HA 0.762 5.111 4.350 -0.002 0.000 0.285 56 T C 0.803 175.478 174.700 -0.042 0.000 1.019 56 T CA -0.798 61.292 62.100 -0.017 0.000 1.013 56 T CB 1.988 70.860 68.868 0.007 0.000 1.117 56 T HN 0.350 nan 8.240 nan 0.000 0.533 57 I N -2.246 118.297 120.570 -0.044 0.000 2.797 57 I HA 0.691 4.860 4.170 -0.002 0.000 0.307 57 I C -1.228 174.824 176.117 -0.108 0.000 1.033 57 I CA -1.707 59.582 61.300 -0.017 0.000 1.071 57 I CB 1.553 39.602 38.000 0.082 0.000 1.255 57 I HN 0.523 nan 8.210 nan 0.000 0.445 58 F N 4.184 124.165 119.950 0.053 0.000 2.404 58 F HA 0.247 4.772 4.527 -0.003 0.000 0.359 58 F C 1.732 177.524 175.800 -0.013 0.000 1.134 58 F CA -0.261 57.715 58.000 -0.039 0.000 1.160 58 F CB 0.311 39.281 39.000 -0.050 0.000 1.186 58 F HN 0.556 nan 8.300 nan 0.000 0.526 59 H N 1.710 120.858 119.070 0.129 0.000 2.551 59 H HA 0.151 4.705 4.556 -0.003 0.000 0.266 59 H C 0.016 175.408 175.328 0.106 0.000 0.964 59 H CA 0.089 56.194 56.048 0.095 0.000 1.180 59 H CB 0.373 30.166 29.762 0.052 0.000 1.408 59 H HN 0.454 nan 8.280 nan 0.000 0.563 60 K N 0.759 121.010 120.400 -0.249 0.000 2.507 60 K HA 0.252 4.571 4.320 -0.002 0.000 0.251 60 K C -1.697 174.868 176.600 -0.057 0.000 0.943 60 K CA -0.606 55.616 56.287 -0.108 0.000 0.794 60 K CB 2.060 34.448 32.500 -0.188 0.000 1.188 60 K HN 0.207 nan 8.250 nan 0.000 0.428 61 N N 5.774 124.498 118.700 0.040 0.000 2.519 61 N HA 0.350 5.089 4.740 -0.002 0.000 0.286 61 N C -1.481 174.096 175.510 0.111 0.000 1.079 61 N CA -0.505 52.583 53.050 0.063 0.000 0.878 61 N CB 0.918 39.432 38.487 0.045 0.000 1.375 61 N HN 0.480 nan 8.380 nan 0.000 0.514 62 I N 2.931 123.583 120.570 0.137 0.000 2.420 62 I HA 0.194 4.363 4.170 -0.002 0.000 0.282 62 I C 0.187 176.410 176.117 0.178 0.000 1.019 62 I CA -0.741 60.628 61.300 0.114 0.000 1.130 62 I CB 1.587 39.606 38.000 0.032 0.000 1.262 62 I HN 0.347 nan 8.210 nan 0.000 0.454 63 K N 4.766 125.181 120.400 0.026 0.000 2.511 63 K HA 0.133 4.452 4.320 -0.002 0.000 0.280 63 K C 1.252 177.847 176.600 -0.009 0.000 1.008 63 K CA 1.376 57.582 56.287 -0.135 0.000 1.050 63 K CB 0.346 32.764 32.500 -0.136 0.000 0.889 63 K HN 0.905 nan 8.250 nan 0.000 0.484 64 G N 3.351 112.126 108.800 -0.041 0.000 2.212 64 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.266 64 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.266 64 G C 0.168 175.251 174.900 0.305 0.000 0.978 64 G CA 0.497 45.666 45.100 0.115 0.000 0.632 64 G HN 0.634 nan 8.290 nan 0.000 0.537 65 F N 1.011 121.070 119.950 0.181 0.000 2.171 65 F HA 0.732 5.258 4.527 -0.002 0.000 0.220 65 F C 0.930 176.776 175.800 0.076 0.000 1.118 65 F CA 0.502 58.548 58.000 0.078 0.000 1.229 65 F CB 0.138 39.109 39.000 -0.048 0.000 1.616 65 F HN 0.398 nan 8.300 nan 0.000 0.477 66 I N -0.266 120.158 120.570 -0.244 0.000 3.095 66 I HA 0.498 4.667 4.170 -0.002 0.000 0.310 66 I C -1.683 174.243 176.117 -0.318 0.000 1.196 66 I CA -0.986 59.997 61.300 -0.528 0.000 0.985 66 I CB 2.801 40.269 38.000 -0.887 0.000 1.250 66 I HN 0.307 nan 8.210 nan 0.000 0.446 67 I N 2.716 123.023 120.570 -0.438 0.000 2.436 67 I HA 0.439 4.608 4.170 -0.002 0.000 0.289 67 I C -1.054 174.961 176.117 -0.171 0.000 1.010 67 I CA -0.294 60.829 61.300 -0.295 0.000 1.098 67 I CB 1.693 39.425 38.000 -0.447 0.000 1.266 67 I HN 0.815 nan 8.210 nan 0.000 0.434 68 Q N 5.587 125.313 119.800 -0.123 0.000 2.353 68 Q HA 0.736 5.075 4.340 -0.002 0.000 0.268 68 Q C -1.012 174.880 176.000 -0.180 0.000 1.045 68 Q CA -0.623 55.095 55.803 -0.142 0.000 0.811 68 Q CB 2.213 30.794 28.738 -0.262 0.000 1.305 68 Q HN 0.878 nan 8.270 nan 0.000 0.447 69 G N 0.107 108.692 108.800 -0.357 0.000 2.947 69 G HA2 0.580 4.539 3.960 -0.002 0.000 0.293 69 G HA3 0.580 4.539 3.960 -0.002 0.000 0.293 69 G C 0.122 174.699 174.900 -0.539 0.000 1.243 69 G CA -0.250 44.555 45.100 -0.492 0.000 0.802 69 G HN 1.187 nan 8.290 nan 0.000 0.560 70 G N -0.745 107.858 108.800 -0.327 0.000 2.141 70 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.242 70 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.242 70 G C -0.093 175.023 174.900 0.361 0.000 0.982 70 G CA 0.656 45.891 45.100 0.224 0.000 0.662 70 G HN 0.845 nan 8.290 nan 0.000 0.527 71 D N 0.583 121.083 120.400 0.167 0.000 2.317 71 D HA 0.463 5.102 4.640 -0.002 0.000 0.234 71 D C -0.149 176.155 176.300 0.005 0.000 1.112 71 D CA -2.024 52.031 54.000 0.090 0.000 0.840 71 D CB 1.644 42.419 40.800 -0.041 0.000 1.078 71 D HN 0.114 nan 8.370 nan 0.000 0.486 72 P HA -0.116 nan 4.420 nan 0.000 0.218 72 P C 1.057 178.287 177.300 -0.116 0.000 1.149 72 P CA 0.992 63.974 63.100 -0.197 0.000 0.817 72 P CB 0.219 31.665 31.700 -0.423 0.000 0.785 73 T N -1.267 113.237 114.554 -0.084 0.000 2.867 73 T HA 0.079 4.428 4.350 -0.002 0.000 0.268 73 T C 1.659 176.319 174.700 -0.067 0.000 1.057 73 T CA 1.460 63.520 62.100 -0.067 0.000 1.136 73 T CB -1.035 67.799 68.868 -0.056 0.000 0.874 73 T HN 0.337 nan 8.240 nan 0.000 0.466 74 G N 1.196 109.947 108.800 -0.082 0.000 2.148 74 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.254 74 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.254 74 G C 0.986 175.801 174.900 -0.141 0.000 0.981 74 G CA 1.160 46.216 45.100 -0.073 0.000 0.670 74 G HN 0.712 nan 8.290 nan 0.000 0.528 75 T N -3.230 111.204 114.554 -0.200 0.000 3.037 75 T HA 0.447 4.795 4.350 -0.002 0.000 0.251 75 T C 2.375 176.878 174.700 -0.328 0.000 1.079 75 T CA 1.623 63.614 62.100 -0.181 0.000 1.067 75 T CB 0.489 69.302 68.868 -0.092 0.000 0.948 75 T HN 2.128 nan 8.240 nan 0.000 0.496 76 G N 1.646 110.079 108.800 -0.612 0.000 2.175 76 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.244 76 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.244 76 G C 0.707 175.525 174.900 -0.136 0.000 0.982 76 G CA 0.363 45.116 45.100 -0.579 0.000 0.641 76 G HN 0.574 nan 8.290 nan 0.000 0.527 77 K N -0.027 120.314 120.400 -0.098 0.000 2.373 77 K HA 0.399 4.718 4.320 -0.002 0.000 0.200 77 K C 1.435 178.044 176.600 0.015 0.000 1.054 77 K CA 0.389 56.670 56.287 -0.009 0.000 1.065 77 K CB 1.199 33.695 32.500 -0.006 0.000 0.886 77 K HN 0.393 nan 8.250 nan 0.000 0.546 78 G N 0.266 109.064 108.800 -0.003 0.000 2.705 78 G HA2 0.616 4.575 3.960 -0.002 0.000 0.299 78 G HA3 0.616 4.575 3.960 -0.002 0.000 0.299 78 G C -0.368 174.584 174.900 0.086 0.000 1.315 78 G CA -0.319 44.798 45.100 0.029 0.000 1.045 78 G HN 0.189 nan 8.290 nan 0.000 0.517 79 G N -1.181 107.690 108.800 0.118 0.000 2.784 79 G HA2 0.208 4.167 3.960 -0.002 0.000 0.686 79 G HA3 0.208 4.167 3.960 -0.002 0.000 0.686 79 G C -0.804 174.201 174.900 0.175 0.000 1.156 79 G CA -0.260 44.976 45.100 0.228 0.000 0.757 79 G HN 0.712 nan 8.290 nan 0.000 0.642 80 E N -0.465 119.829 120.200 0.158 0.000 2.433 80 E HA 0.735 5.084 4.350 -0.002 0.000 0.273 80 E C 0.319 176.894 176.600 -0.041 0.000 0.950 80 E CA -0.475 55.950 56.400 0.042 0.000 0.796 80 E CB 2.065 31.756 29.700 -0.016 0.000 1.330 80 E HN 0.939 nan 8.360 nan 0.000 0.455 81 S N -0.102 115.617 115.700 0.030 0.000 2.713 81 S HA 0.268 4.737 4.470 -0.002 0.000 0.283 81 S C 1.293 175.756 174.600 -0.228 0.000 1.161 81 S CA -0.662 57.533 58.200 -0.008 0.000 0.999 81 S CB 0.454 63.892 63.200 0.398 0.000 1.039 81 S HN 0.694 nan 8.310 nan 0.000 0.548 82 I N -1.848 118.434 120.570 -0.480 0.000 2.756 82 I HA -0.015 4.154 4.170 -0.002 0.000 0.262 82 I C 1.052 176.870 176.117 -0.498 0.000 1.225 82 I CA 0.957 61.918 61.300 -0.566 0.000 1.472 82 I CB -0.603 36.968 38.000 -0.715 0.000 1.094 82 I HN 0.669 nan 8.210 nan 0.000 0.454 83 Y N 2.081 122.321 120.300 -0.101 0.000 2.482 83 Y HA 0.549 5.098 4.550 -0.002 0.000 0.270 83 Y C 1.444 177.345 175.900 0.001 0.000 1.152 83 Y CA 0.188 58.261 58.100 -0.044 0.000 1.292 83 Y CB 0.215 38.665 38.460 -0.018 0.000 1.070 83 Y HN 0.399 nan 8.280 nan 0.000 0.528 84 G N -0.109 108.747 108.800 0.094 0.000 2.293 84 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.282 84 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.282 84 G C 0.092 175.009 174.900 0.027 0.000 1.299 84 G CA -0.374 44.758 45.100 0.053 0.000 1.018 84 G HN 0.007 nan 8.290 nan 0.000 0.478 85 R N -0.961 119.496 120.500 -0.072 0.000 2.083 85 R HA 0.037 4.376 4.340 -0.002 0.000 0.237 85 R C 0.296 176.443 176.300 -0.254 0.000 1.137 85 R CA 1.501 57.439 56.100 -0.270 0.000 0.951 85 R CB -0.210 29.782 30.300 -0.514 0.000 0.851 85 R HN 0.529 nan 8.270 nan 0.000 0.434 86 Y N -1.336 119.047 120.300 0.138 0.000 2.570 86 Y HA 0.368 4.918 4.550 0.001 0.000 0.345 86 Y C -0.471 175.576 175.900 0.244 0.000 1.014 86 Y CA -1.700 56.475 58.100 0.126 0.000 1.063 86 Y CB 1.788 40.272 38.460 0.040 0.000 1.272 86 Y HN -0.039 nan 8.280 nan 0.000 0.477 87 F N -1.687 118.417 119.950 0.256 0.000 2.650 87 F HA 0.644 5.172 4.527 0.002 0.000 0.320 87 F C -1.104 174.713 175.800 0.028 0.000 1.091 87 F CA -1.369 56.691 58.000 0.100 0.000 0.962 87 F CB 0.951 39.990 39.000 0.064 0.000 1.363 87 F HN 0.239 nan 8.300 nan 0.000 0.482 88 D N 1.066 121.532 120.400 0.110 0.000 2.357 88 D HA 0.138 4.777 4.640 -0.002 0.000 0.242 88 D C -0.707 175.562 176.300 -0.052 0.000 1.153 88 D CA 0.134 54.127 54.000 -0.012 0.000 0.918 88 D CB 0.597 41.401 40.800 0.007 0.000 1.181 88 D HN 0.441 nan 8.370 nan 0.000 0.435 89 D N 0.921 121.263 120.400 -0.097 0.000 2.350 89 D HA 0.097 4.736 4.640 -0.002 0.000 0.249 89 D C -0.113 176.130 176.300 -0.095 0.000 1.119 89 D CA 0.212 54.147 54.000 -0.108 0.000 0.886 89 D CB 0.708 41.429 40.800 -0.131 0.000 1.195 89 D HN 0.258 nan 8.370 nan 0.000 0.437 90 E N 1.696 121.846 120.200 -0.084 0.000 2.267 90 E HA 0.351 4.700 4.350 -0.002 0.000 0.241 90 E C -0.403 175.925 176.600 -0.453 0.000 0.950 90 E CA -0.218 56.070 56.400 -0.188 0.000 0.776 90 E CB 0.864 30.639 29.700 0.124 0.000 1.207 90 E HN 0.288 nan 8.360 nan 0.000 0.436 91 I N 2.943 123.062 120.570 -0.752 0.000 2.389 91 I HA 0.369 4.538 4.170 -0.002 0.000 0.288 91 I C -0.984 174.667 176.117 -0.776 0.000 0.999 91 I CA -0.761 60.214 61.300 -0.543 0.000 1.129 91 I CB 0.827 38.682 38.000 -0.243 0.000 1.288 91 I HN 0.352 nan 8.210 nan 0.000 0.444 92 Y N 5.867 126.176 120.300 0.016 0.000 2.492 92 Y HA 0.338 4.888 4.550 0.001 0.000 0.346 92 Y C -1.914 173.981 175.900 -0.008 0.000 0.997 92 Y CA -1.815 56.285 58.100 -0.000 0.000 1.025 92 Y CB 1.236 39.690 38.460 -0.010 0.000 1.263 92 Y HN 0.373 nan 8.280 nan 0.000 0.454 93 P HA -0.166 nan 4.420 nan 0.000 0.217 93 P C 0.462 177.793 177.300 0.052 0.000 1.148 93 P CA 1.620 64.766 63.100 0.076 0.000 0.828 93 P CB 0.344 32.081 31.700 0.062 0.000 0.783 94 E N -0.958 119.272 120.200 0.050 0.000 2.338 94 E HA -0.027 4.322 4.350 -0.002 0.000 0.197 94 E C 0.384 176.952 176.600 -0.053 0.000 1.007 94 E CA 0.528 56.918 56.400 -0.016 0.000 0.849 94 E CB -0.450 29.216 29.700 -0.056 0.000 0.774 94 E HN 0.282 nan 8.360 nan 0.000 0.506 95 L N 1.495 122.709 121.223 -0.015 0.000 2.276 95 L HA 0.403 4.742 4.340 -0.002 0.000 0.286 95 L C -0.064 176.761 176.870 -0.075 0.000 1.024 95 L CA -0.429 54.370 54.840 -0.068 0.000 0.826 95 L CB 1.054 43.105 42.059 -0.013 0.000 1.211 95 L HN -0.108 nan 8.230 nan 0.000 0.422 96 K N 2.147 122.487 120.400 -0.099 0.000 2.443 96 K HA 0.400 4.719 4.320 -0.002 0.000 0.251 96 K C -1.194 175.328 176.600 -0.130 0.000 0.972 96 K CA -0.894 55.345 56.287 -0.080 0.000 0.833 96 K CB 2.338 34.850 32.500 0.020 0.000 1.317 96 K HN 0.250 nan 8.250 nan 0.000 0.441 97 Y N 2.193 122.551 120.300 0.096 0.000 2.603 97 Y HA -0.018 4.532 4.550 -0.000 0.000 0.341 97 Y C 0.624 176.576 175.900 0.086 0.000 1.272 97 Y CA -0.024 58.136 58.100 0.099 0.000 1.891 97 Y CB -0.339 38.194 38.460 0.122 0.000 1.910 97 Y HN 0.554 nan 8.280 nan 0.000 0.432 98 D N -0.251 120.240 120.400 0.151 0.000 2.431 98 D HA 0.090 4.729 4.640 -0.002 0.000 0.213 98 D C 0.366 176.730 176.300 0.106 0.000 1.130 98 D CA -0.261 53.808 54.000 0.115 0.000 0.834 98 D CB 0.343 41.186 40.800 0.071 0.000 0.985 98 D HN 0.491 nan 8.370 nan 0.000 0.504 99 R N -1.382 119.195 120.500 0.128 0.000 2.733 99 R HA 0.456 4.795 4.340 -0.002 0.000 0.272 99 R C -1.007 175.384 176.300 0.152 0.000 1.029 99 R CA -1.056 55.118 56.100 0.124 0.000 0.888 99 R CB 1.312 31.678 30.300 0.111 0.000 1.251 99 R HN -0.103 nan 8.270 nan 0.000 0.464 100 R N 0.219 120.816 120.500 0.161 0.000 2.491 100 R HA 0.296 4.635 4.340 -0.002 0.000 0.283 100 R C 0.340 176.743 176.300 0.173 0.000 1.072 100 R CA 1.591 57.801 56.100 0.183 0.000 1.048 100 R CB 0.360 30.790 30.300 0.217 0.000 0.983 100 R HN 0.984 nan 8.270 nan 0.000 0.450 101 G N 4.561 113.416 108.800 0.092 0.000 2.142 101 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.225 101 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.225 101 G C -0.001 174.936 174.900 0.062 0.000 1.015 101 G CA -0.295 44.810 45.100 0.009 0.000 0.716 101 G HN 0.463 nan 8.290 nan 0.000 0.508 102 I N 0.297 120.910 120.570 0.071 0.000 2.588 102 I HA 0.334 4.503 4.170 -0.002 0.000 0.283 102 I C 0.637 176.682 176.117 -0.121 0.000 1.119 102 I CA -0.697 60.610 61.300 0.012 0.000 1.419 102 I CB 1.189 39.221 38.000 0.054 0.000 1.394 102 I HN 0.172 nan 8.210 nan 0.000 0.562 103 L N 6.913 127.922 121.223 -0.357 0.000 2.272 103 L HA 0.457 4.796 4.340 -0.002 0.000 0.289 103 L C -0.176 176.186 176.870 -0.846 0.000 1.032 103 L CA 0.520 54.904 54.840 -0.761 0.000 0.810 103 L CB 1.069 42.336 42.059 -1.321 0.000 1.205 103 L HN 0.623 nan 8.230 nan 0.000 0.422 104 S N 4.804 120.064 115.700 -0.735 0.000 2.627 104 S HA 0.679 5.148 4.470 -0.002 0.000 0.283 104 S C -0.874 173.633 174.600 -0.155 0.000 1.127 104 S CA -0.883 57.028 58.200 -0.481 0.000 0.863 104 S CB 1.800 64.511 63.200 -0.813 0.000 1.121 104 S HN 0.500 nan 8.310 nan 0.000 0.479 105 M N 2.143 121.831 119.600 0.148 0.000 2.188 105 M HA 0.485 4.964 4.480 -0.002 0.000 0.357 105 M C 0.326 176.802 176.300 0.294 0.000 1.204 105 M CA -0.736 54.701 55.300 0.228 0.000 1.095 105 M CB 0.555 33.251 32.600 0.159 0.000 1.604 105 M HN 0.848 nan 8.290 nan 0.000 0.464 106 A N 3.397 126.429 122.820 0.354 0.000 2.386 106 A HA 0.668 4.987 4.320 -0.002 0.000 0.248 106 A C 0.332 178.114 177.584 0.331 0.000 1.082 106 A CA -0.039 52.214 52.037 0.360 0.000 0.789 106 A CB 0.258 19.426 19.000 0.279 0.000 1.025 106 A HN 0.965 nan 8.150 nan 0.000 0.490 111 S N 0.178 115.716 115.700 -0.269 0.000 2.419 111 S HA -0.148 4.321 4.470 -0.002 0.000 0.235 111 S C 1.685 176.214 174.600 -0.119 0.000 1.019 111 S CA 2.000 60.099 58.200 -0.168 0.000 0.982 111 S CB -0.548 62.573 63.200 -0.132 0.000 0.789 111 S HN 0.717 nan 8.310 nan 0.000 0.490 112 K N 1.108 121.445 120.400 -0.105 0.000 2.063 112 K HA 0.116 4.435 4.320 -0.002 0.000 0.208 112 K C 0.754 177.307 176.600 -0.078 0.000 1.048 112 K CA 1.138 57.381 56.287 -0.073 0.000 0.928 112 K CB -0.397 32.071 32.500 -0.053 0.000 0.713 112 K HN 0.459 nan 8.250 nan 0.000 0.442 113 K N 0.825 121.165 120.400 -0.100 0.000 2.540 113 K HA 0.312 4.631 4.320 -0.002 0.000 0.218 113 K C -2.891 173.613 176.600 -0.160 0.000 1.017 113 K CA -2.206 54.007 56.287 -0.122 0.000 1.029 113 K CB 1.455 33.879 32.500 -0.128 0.000 1.348 113 K HN 0.216 nan 8.250 nan 0.000 0.508 114 P HA 0.132 nan 4.420 nan 0.000 0.274 114 P C -0.292 176.904 177.300 -0.173 0.000 1.237 114 P CA -0.157 62.856 63.100 -0.146 0.000 0.793 114 P CB 0.480 32.113 31.700 -0.111 0.000 0.977 115 N N -1.101 117.495 118.700 -0.173 0.000 2.754 115 N HA -0.117 4.622 4.740 -0.002 0.000 0.248 115 N C -0.136 175.222 175.510 -0.252 0.000 1.093 115 N CA 1.419 54.363 53.050 -0.177 0.000 0.699 115 N CB -2.378 36.047 38.487 -0.103 0.000 1.016 115 N HN 0.656 nan 8.380 nan 0.000 0.552 116 T N -3.193 111.154 114.554 -0.345 0.000 3.393 116 T HA 0.223 4.572 4.350 -0.002 0.000 0.255 116 T C 0.098 174.669 174.700 -0.215 0.000 1.008 116 T CA -0.717 61.031 62.100 -0.586 0.000 1.053 116 T CB 0.335 68.694 68.868 -0.849 0.000 1.120 116 T HN 0.024 nan 8.240 nan 0.000 0.538 117 N N 0.931 119.471 118.700 -0.268 0.000 2.499 117 N HA 0.520 5.259 4.740 -0.002 0.000 0.281 117 N C 0.656 176.148 175.510 -0.030 0.000 1.098 117 N CA -0.108 52.745 53.050 -0.330 0.000 0.979 117 N CB 1.945 39.811 38.487 -1.034 0.000 1.121 117 N HN 0.557 nan 8.380 nan 0.000 0.466 118 G N 0.178 109.101 108.800 0.205 0.000 3.069 118 G HA2 0.080 4.039 3.960 -0.002 0.000 0.205 118 G HA3 0.080 4.039 3.960 -0.002 0.000 0.205 118 G C 0.676 175.802 174.900 0.376 0.000 1.771 118 G CA 0.120 45.412 45.100 0.320 0.000 0.739 118 G HN 0.521 nan 8.290 nan 0.000 0.784 119 S N -1.011 114.904 115.700 0.359 0.000 2.554 119 S HA 0.248 4.717 4.470 -0.002 0.000 0.227 119 S C 0.763 175.752 174.600 0.648 0.000 1.050 119 S CA -0.048 58.440 58.200 0.481 0.000 0.927 119 S CB 0.051 63.521 63.200 0.450 0.000 0.859 119 S HN 0.398 nan 8.310 nan 0.000 0.494 120 Q N 1.322 121.399 119.800 0.462 0.000 2.337 120 Q HA 0.473 4.812 4.340 -0.002 0.000 0.270 120 Q C -0.836 175.410 176.000 0.409 0.000 1.002 120 Q CA -0.041 55.983 55.803 0.368 0.000 0.888 120 Q CB 0.508 29.407 28.738 0.269 0.000 1.222 120 Q HN 0.671 nan 8.270 nan 0.000 0.400 121 F N 0.185 120.281 119.950 0.244 0.000 2.629 121 F HA 0.790 5.317 4.527 -0.001 0.000 0.316 121 F C -1.173 174.718 175.800 0.152 0.000 1.081 121 F CA -1.642 56.446 58.000 0.147 0.000 0.954 121 F CB 1.073 40.130 39.000 0.093 0.000 1.337 121 F HN 0.422 nan 8.300 nan 0.000 0.474 122 F N 0.062 120.057 119.950 0.075 0.000 2.613 122 F HA 0.886 5.414 4.527 0.001 0.000 0.314 122 F C -1.776 173.984 175.800 -0.067 0.000 1.075 122 F CA -1.832 56.110 58.000 -0.096 0.000 0.945 122 F CB 1.596 40.441 39.000 -0.259 0.000 1.310 122 F HN 0.449 nan 8.300 nan 0.000 0.467 123 I N 1.841 122.429 120.570 0.029 0.000 2.436 123 I HA 0.392 4.561 4.170 -0.002 0.000 0.289 123 I C -0.136 175.861 176.117 -0.199 0.000 1.010 123 I CA -0.855 60.390 61.300 -0.092 0.000 1.098 123 I CB 2.397 40.364 38.000 -0.056 0.000 1.266 123 I HN 0.860 nan 8.210 nan 0.000 0.434 124 T N 1.190 115.684 114.554 -0.100 0.000 2.904 124 T HA 0.306 4.655 4.350 -0.002 0.000 0.290 124 T C 0.406 174.987 174.700 -0.198 0.000 1.018 124 T CA -0.018 62.001 62.100 -0.135 0.000 1.075 124 T CB 0.801 69.717 68.868 0.081 0.000 0.986 124 T HN 0.480 nan 8.240 nan 0.000 0.523 125 Y N 1.027 121.330 120.300 0.005 0.000 2.462 125 Y HA 0.264 4.813 4.550 -0.003 0.000 0.261 125 Y C 1.481 177.416 175.900 0.059 0.000 1.146 125 Y CA -0.277 57.839 58.100 0.026 0.000 1.283 125 Y CB 0.535 39.000 38.460 0.009 0.000 1.090 125 Y HN 0.942 nan 8.280 nan 0.000 0.526 126 S N -2.189 113.630 115.700 0.198 0.000 2.661 126 S HA 0.338 4.807 4.470 -0.002 0.000 0.268 126 S C -0.675 174.021 174.600 0.159 0.000 1.162 126 S CA -1.232 57.068 58.200 0.166 0.000 0.817 126 S CB 0.987 64.277 63.200 0.151 0.000 1.141 126 S HN -0.070 nan 8.310 nan 0.000 0.477 127 S N 0.542 116.331 115.700 0.148 0.000 2.552 127 S HA 0.355 4.824 4.470 -0.002 0.000 0.289 127 S C -0.354 174.342 174.600 0.160 0.000 1.304 127 S CA -0.216 58.082 58.200 0.162 0.000 1.063 127 S CB -0.588 62.688 63.200 0.127 0.000 0.848 127 S HN 0.541 nan 8.310 nan 0.000 0.499 128 L N 4.427 125.765 121.223 0.192 0.000 2.475 128 L HA 0.266 4.605 4.340 -0.002 0.000 0.253 128 L C -2.154 174.804 176.870 0.147 0.000 1.483 128 L CA -1.440 53.479 54.840 0.132 0.000 0.869 128 L CB 1.498 43.572 42.059 0.025 0.000 1.086 128 L HN 0.410 nan 8.230 nan 0.000 0.514 129 P HA -0.180 nan 4.420 nan 0.000 0.219 129 P C 1.014 178.390 177.300 0.127 0.000 1.146 129 P CA 1.130 64.320 63.100 0.150 0.000 0.808 129 P CB 0.239 32.002 31.700 0.106 0.000 0.779 130 Q N -0.779 119.079 119.800 0.095 0.000 2.291 130 Q HA -0.059 4.280 4.340 -0.002 0.000 0.206 130 Q C 1.786 177.838 176.000 0.086 0.000 0.976 130 Q CA 1.014 56.863 55.803 0.077 0.000 0.875 130 Q CB -0.963 27.812 28.738 0.061 0.000 0.927 130 Q HN 0.308 nan 8.270 nan 0.000 0.450 131 L N 0.073 121.341 121.223 0.076 0.000 2.529 131 L HA 0.106 4.445 4.340 -0.002 0.000 0.223 131 L C 0.022 177.057 176.870 0.275 0.000 1.113 131 L CA -0.377 54.502 54.840 0.066 0.000 0.861 131 L CB -0.189 41.651 42.059 -0.364 0.000 1.012 131 L HN 0.191 nan 8.230 nan 0.000 0.461 132 N N 1.530 120.424 118.700 0.323 0.000 2.411 132 N HA 0.077 4.816 4.740 -0.002 0.000 0.261 132 N C 1.243 176.861 175.510 0.180 0.000 1.248 132 N CA 1.246 54.490 53.050 0.324 0.000 0.885 132 N CB 0.955 39.577 38.487 0.225 0.000 1.062 132 N HN 0.326 nan 8.380 nan 0.000 0.471 133 G N 1.828 110.722 108.800 0.156 0.000 2.179 133 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.260 133 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.260 133 G C 0.857 175.753 174.900 -0.006 0.000 0.977 133 G CA 0.103 45.235 45.100 0.052 0.000 0.641 133 G HN 0.555 nan 8.290 nan 0.000 0.533 134 E N -1.057 119.149 120.200 0.010 0.000 2.216 134 E HA 0.219 4.568 4.350 -0.002 0.000 0.192 134 E C 0.309 176.593 176.600 -0.527 0.000 0.973 134 E CA 0.796 57.029 56.400 -0.278 0.000 0.851 134 E CB 0.305 29.814 29.700 -0.318 0.000 0.804 134 E HN 0.634 nan 8.360 nan 0.000 0.477 135 Y N -0.752 119.687 120.300 0.231 0.000 2.553 135 Y HA 0.303 4.851 4.550 -0.003 0.000 0.347 135 Y C -0.067 175.952 175.900 0.197 0.000 1.019 135 Y CA -1.155 57.095 58.100 0.250 0.000 1.032 135 Y CB 1.577 40.313 38.460 0.459 0.000 1.284 135 Y HN -0.391 nan 8.280 nan 0.000 0.466 136 V N 4.343 124.420 119.914 0.273 0.000 2.446 136 V HA 0.051 4.170 4.120 -0.002 0.000 0.276 136 V C 0.158 176.377 176.094 0.207 0.000 1.030 136 V CA 0.094 62.500 62.300 0.176 0.000 1.033 136 V CB -0.512 31.384 31.823 0.123 0.000 0.993 136 V HN 0.485 nan 8.190 nan 0.000 0.477 137 I N 6.438 127.082 120.570 0.124 0.000 2.365 137 I HA 0.285 4.454 4.170 -0.002 0.000 0.291 137 I C 0.591 176.853 176.117 0.241 0.000 1.004 137 I CA 0.042 61.363 61.300 0.035 0.000 1.311 137 I CB 0.756 38.679 38.000 -0.127 0.000 1.401 137 I HN 0.802 nan 8.210 nan 0.000 0.491 138 F N 3.222 123.119 119.950 -0.088 0.000 2.899 138 F HA 0.711 5.236 4.527 -0.003 0.000 0.337 138 F C 0.272 175.748 175.800 -0.540 0.000 1.129 138 F CA -0.430 57.513 58.000 -0.094 0.000 1.128 138 F CB 0.102 39.045 39.000 -0.096 0.000 1.154 138 F HN 0.367 nan 8.300 nan 0.000 0.531 139 G N 1.206 109.288 108.800 -1.196 0.000 2.550 139 G HA2 0.533 4.492 3.960 -0.002 0.000 0.293 139 G HA3 0.533 4.492 3.960 -0.002 0.000 0.293 139 G C -2.197 172.183 174.900 -0.867 0.000 1.402 139 G CA -0.941 43.259 45.100 -1.499 0.000 0.784 139 G HN 0.384 nan 8.290 nan 0.000 0.482 140 K N -0.800 119.316 120.400 -0.473 0.000 2.527 140 K HA 0.683 5.002 4.320 -0.002 0.000 0.260 140 K C -1.421 175.138 176.600 -0.068 0.000 0.937 140 K CA -0.988 55.263 56.287 -0.061 0.000 0.826 140 K CB 2.481 35.047 32.500 0.110 0.000 1.359 140 K HN 0.534 nan 8.250 nan 0.000 0.434 141 L N 3.818 124.878 121.223 -0.271 0.000 2.455 141 L HA 0.166 4.505 4.340 -0.002 0.000 0.272 141 L C 0.511 177.117 176.870 -0.440 0.000 1.174 141 L CA 0.393 54.747 54.840 -0.811 0.000 0.869 141 L CB 0.345 41.782 42.059 -1.037 0.000 1.130 141 L HN 0.863 nan 8.230 nan 0.000 0.474 142 I N -0.721 119.601 120.570 -0.413 0.000 4.327 142 I HA 0.544 4.713 4.170 -0.002 0.000 0.331 142 I C -0.308 175.778 176.117 -0.050 0.000 1.348 142 I CA -0.128 61.113 61.300 -0.099 0.000 1.152 142 I CB 0.651 38.617 38.000 -0.056 0.000 1.151 142 I HN 0.457 nan 8.210 nan 0.000 0.410 143 D N 0.368 120.595 120.400 -0.290 0.000 2.663 143 D HA 0.474 5.113 4.640 -0.002 0.000 0.233 143 D C 0.191 176.293 176.300 -0.330 0.000 1.240 143 D CA 0.531 54.430 54.000 -0.167 0.000 0.774 143 D CB 2.099 42.825 40.800 -0.123 0.000 1.443 143 D HN 0.259 nan 8.370 nan 0.000 0.441 144 G N 1.069 109.776 108.800 -0.155 0.000 2.165 144 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.226 144 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.226 144 G C 0.822 175.609 174.900 -0.189 0.000 1.035 144 G CA 0.272 45.278 45.100 -0.157 0.000 0.744 144 G HN 0.361 nan 8.290 nan 0.000 0.501 145 F N 0.556 120.456 119.950 -0.084 0.000 2.216 145 F HA 0.027 4.553 4.527 -0.002 0.000 0.300 145 F C 2.516 178.300 175.800 -0.028 0.000 1.085 145 F CA 1.932 59.897 58.000 -0.059 0.000 1.326 145 F CB -0.029 38.941 39.000 -0.051 0.000 1.027 145 F HN 0.404 nan 8.300 nan 0.000 0.497 146 E N -0.355 119.930 120.200 0.142 0.000 2.051 146 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 146 E C 2.156 178.788 176.600 0.054 0.000 0.991 146 E CA 1.832 58.282 56.400 0.084 0.000 0.799 146 E CB -0.427 29.312 29.700 0.065 0.000 0.748 146 E HN 0.324 nan 8.360 nan 0.000 0.449 147 T N 1.855 116.430 114.554 0.034 0.000 2.720 147 T HA -0.177 4.172 4.350 -0.002 0.000 0.268 147 T C 1.870 176.577 174.700 0.012 0.000 1.037 147 T CA 0.946 63.066 62.100 0.032 0.000 1.144 147 T CB -0.257 68.623 68.868 0.020 0.000 0.864 147 T HN 0.021 nan 8.240 nan 0.000 0.444 148 L N 1.753 122.973 121.223 -0.005 0.000 2.093 148 L HA -0.023 4.316 4.340 -0.002 0.000 0.208 148 L C 2.008 178.925 176.870 0.078 0.000 1.085 148 L CA 1.538 56.398 54.840 0.034 0.000 0.755 148 L CB -0.748 41.313 42.059 0.005 0.000 0.904 148 L HN 0.106 nan 8.230 nan 0.000 0.435 149 N N -0.930 117.803 118.700 0.054 0.000 2.069 149 N HA -0.167 4.572 4.740 -0.002 0.000 0.191 149 N C 1.724 177.208 175.510 -0.043 0.000 1.031 149 N CA 1.962 55.018 53.050 0.009 0.000 0.852 149 N CB -0.764 37.740 38.487 0.028 0.000 1.018 149 N HN 0.373 nan 8.380 nan 0.000 0.423 150 T N 1.769 116.306 114.554 -0.028 0.000 2.684 150 T HA -0.087 4.262 4.350 -0.002 0.000 0.267 150 T C 1.948 176.541 174.700 -0.179 0.000 1.036 150 T CA 0.714 62.776 62.100 -0.063 0.000 1.148 150 T CB -0.323 68.550 68.868 0.009 0.000 0.863 150 T HN 0.014 nan 8.240 nan 0.000 0.436 151 L N 1.084 122.202 121.223 -0.176 0.000 2.042 151 L HA -0.055 4.284 4.340 -0.002 0.000 0.210 151 L C 2.516 179.281 176.870 -0.175 0.000 1.076 151 L CA 1.635 56.336 54.840 -0.232 0.000 0.749 151 L CB -0.850 41.122 42.059 -0.146 0.000 0.893 151 L HN 0.344 nan 8.230 nan 0.000 0.432 152 E N -0.713 119.375 120.200 -0.187 0.000 2.153 152 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 152 E C 1.342 177.760 176.600 -0.302 0.000 0.988 152 E CA 1.007 57.124 56.400 -0.472 0.000 0.811 152 E CB 0.113 29.356 29.700 -0.761 0.000 0.746 152 E HN 0.506 nan 8.360 nan 0.000 0.466 153 N N -0.206 118.370 118.700 -0.207 0.000 2.398 153 N HA 0.001 4.740 4.740 -0.002 0.000 0.188 153 N C -0.411 175.024 175.510 -0.124 0.000 1.122 153 N CA 0.134 53.097 53.050 -0.144 0.000 0.866 153 N CB -0.054 38.371 38.487 -0.103 0.000 0.970 153 N HN 0.090 nan 8.380 nan 0.000 0.462 154 C N 3.373 122.571 119.300 -0.169 0.000 2.651 154 C HA 0.170 4.629 4.460 -0.002 0.000 0.410 154 C C -1.776 173.169 174.990 -0.075 0.000 1.372 154 C CA -1.152 57.776 59.018 -0.151 0.000 1.707 154 C CB -0.208 27.373 27.740 -0.265 0.000 2.501 154 C HN 0.244 nan 8.230 nan 0.000 0.598 155 P HA 0.188 nan 4.420 nan 0.000 0.268 155 P C -0.350 176.954 177.300 0.007 0.000 1.204 155 P CA 0.483 63.577 63.100 -0.011 0.000 0.768 155 P CB 0.547 32.249 31.700 0.002 0.000 0.842 156 S N 0.897 116.606 115.700 0.014 0.000 2.689 156 S HA 0.501 4.970 4.470 -0.002 0.000 0.306 156 S C -0.333 174.271 174.600 0.006 0.000 1.104 156 S CA -0.630 57.587 58.200 0.029 0.000 0.973 156 S CB 0.977 64.215 63.200 0.063 0.000 1.121 156 S HN 0.546 nan 8.310 nan 0.000 0.523 157 D N 0.328 120.725 120.400 -0.005 0.000 2.507 157 D HA 0.309 4.948 4.640 -0.002 0.000 0.280 157 D C 0.781 177.015 176.300 -0.110 0.000 1.219 157 D CA -0.511 53.467 54.000 -0.037 0.000 1.085 157 D CB 0.267 41.054 40.800 -0.020 0.000 1.134 157 D HN 0.181 nan 8.370 nan 0.000 0.583 158 K N -0.681 119.646 120.400 -0.122 0.000 2.209 158 K HA -0.011 4.308 4.320 -0.002 0.000 0.204 158 K C 1.451 177.846 176.600 -0.342 0.000 1.048 158 K CA 0.803 56.974 56.287 -0.193 0.000 0.940 158 K CB -0.267 32.165 32.500 -0.113 0.000 0.729 158 K HN 0.297 nan 8.250 nan 0.000 0.451 159 S N 0.127 115.690 115.700 -0.227 0.000 2.634 159 S HA 0.044 4.513 4.470 -0.002 0.000 0.221 159 S C -0.258 174.290 174.600 -0.087 0.000 0.952 159 S CA -0.245 57.855 58.200 -0.167 0.000 0.930 159 S CB -0.169 63.014 63.200 -0.028 0.000 0.780 159 S HN 0.288 nan 8.310 nan 0.000 0.498 160 H N -0.304 118.784 119.070 0.030 0.000 3.211 160 H HA -0.129 4.425 4.556 -0.003 0.000 0.240 160 H C 0.284 175.637 175.328 0.041 0.000 1.148 160 H CA 1.003 57.070 56.048 0.032 0.000 1.160 160 H CB -1.377 28.405 29.762 0.034 0.000 1.232 160 H HN 0.410 nan 8.280 nan 0.000 0.321 161 K N 2.279 122.745 120.400 0.110 0.000 2.276 161 K HA 0.257 4.576 4.320 -0.002 0.000 0.285 161 K C -2.467 174.183 176.600 0.083 0.000 1.062 161 K CA -1.599 54.752 56.287 0.107 0.000 0.918 161 K CB 0.976 33.534 32.500 0.097 0.000 1.055 161 K HN -0.136 nan 8.250 nan 0.000 0.477 162 P HA -0.073 nan 4.420 nan 0.000 0.265 162 P C 0.287 177.632 177.300 0.075 0.000 1.187 162 P CA 0.348 63.495 63.100 0.078 0.000 0.766 162 P CB 0.519 32.278 31.700 0.099 0.000 0.820 163 I N 0.691 121.298 120.570 0.061 0.000 2.193 163 I HA -0.086 4.083 4.170 -0.002 0.000 0.240 163 I C 0.659 176.819 176.117 0.072 0.000 1.084 163 I CA 1.430 62.764 61.300 0.056 0.000 1.365 163 I CB -0.215 37.809 38.000 0.041 0.000 1.064 163 I HN 0.279 nan 8.210 nan 0.000 0.410 164 D N 1.993 122.449 120.400 0.094 0.000 2.225 164 D HA 0.164 4.803 4.640 -0.002 0.000 0.248 164 D C -0.236 176.161 176.300 0.162 0.000 1.096 164 D CA -0.129 53.944 54.000 0.122 0.000 0.863 164 D CB 0.908 41.795 40.800 0.146 0.000 1.156 164 D HN 0.170 nan 8.370 nan 0.000 0.450 165 E N 1.404 121.691 120.200 0.145 0.000 2.465 165 E HA 0.070 4.419 4.350 -0.002 0.000 0.260 165 E C 0.024 176.777 176.600 0.255 0.000 0.980 165 E CA 0.257 56.756 56.400 0.165 0.000 0.927 165 E CB 0.822 30.593 29.700 0.118 0.000 0.934 165 E HN 0.324 nan 8.360 nan 0.000 0.459 166 I N 5.289 126.035 120.570 0.295 0.000 2.304 166 I HA 0.237 4.406 4.170 -0.002 0.000 0.291 166 I C -0.003 176.329 176.117 0.359 0.000 1.018 166 I CA -0.250 61.301 61.300 0.419 0.000 1.260 166 I CB 0.437 38.670 38.000 0.388 0.000 1.390 166 I HN 0.273 nan 8.210 nan 0.000 0.475 167 I N 7.075 127.821 120.570 0.294 0.000 2.404 167 I HA 0.380 4.549 4.170 -0.002 0.000 0.293 167 I C -0.067 176.145 176.117 0.159 0.000 0.992 167 I CA -0.602 60.795 61.300 0.163 0.000 1.149 167 I CB 1.876 39.937 38.000 0.102 0.000 1.315 167 I HN 0.410 nan 8.210 nan 0.000 0.446 168 I N 7.001 127.603 120.570 0.055 0.000 2.322 168 I HA 0.143 4.312 4.170 -0.002 0.000 0.292 168 I C 1.153 177.310 176.117 0.067 0.000 1.060 168 I CA -0.101 61.237 61.300 0.063 0.000 1.309 168 I CB 0.771 38.752 38.000 -0.031 0.000 1.415 168 I HN 0.662 nan 8.210 nan 0.000 0.492 169 K N 2.958 123.407 120.400 0.082 0.000 2.044 169 K HA 0.003 4.322 4.320 -0.002 0.000 0.204 169 K C 0.193 176.828 176.600 0.058 0.000 1.049 169 K CA 0.952 57.276 56.287 0.060 0.000 0.945 169 K CB 0.101 32.635 32.500 0.057 0.000 0.724 169 K HN 0.544 nan 8.250 nan 0.000 0.440 170 D N -1.450 118.992 120.400 0.071 0.000 2.648 170 D HA 0.332 4.971 4.640 -0.002 0.000 0.244 170 D C -1.730 174.612 176.300 0.070 0.000 1.244 170 D CA -0.573 53.467 54.000 0.067 0.000 0.772 170 D CB 1.521 42.350 40.800 0.049 0.000 1.379 170 D HN -0.109 nan 8.370 nan 0.000 0.428 171 I N 1.950 122.551 120.570 0.051 0.000 2.410 171 I HA 0.407 4.576 4.170 -0.002 0.000 0.286 171 I C -0.058 176.067 176.117 0.014 0.000 1.009 171 I CA -1.070 60.239 61.300 0.015 0.000 1.111 171 I CB 1.559 39.492 38.000 -0.111 0.000 1.262 171 I HN 0.188 nan 8.210 nan 0.000 0.443 172 V N 3.974 123.917 119.914 0.048 0.000 2.815 172 V HA 0.588 4.707 4.120 -0.002 0.000 0.314 172 V C -0.252 175.889 176.094 0.078 0.000 1.064 172 V CA -0.923 61.408 62.300 0.051 0.000 0.952 172 V CB 2.080 33.938 31.823 0.058 0.000 1.020 172 V HN 0.430 nan 8.190 nan 0.000 0.439 173 I N 3.292 123.898 120.570 0.060 0.000 2.452 173 I HA 0.294 4.463 4.170 -0.002 0.000 0.287 173 I C 0.287 176.460 176.117 0.092 0.000 1.079 173 I CA 0.426 61.774 61.300 0.079 0.000 1.387 173 I CB -0.123 37.905 38.000 0.047 0.000 1.404 173 I HN 0.843 nan 8.210 nan 0.000 0.522 174 H N 5.605 124.698 119.070 0.038 0.000 2.580 174 H HA 0.586 5.141 4.556 -0.002 0.000 0.322 174 H C -0.100 175.243 175.328 0.026 0.000 1.082 174 H CA -0.175 55.892 56.048 0.031 0.000 1.383 174 H CB 0.712 30.493 29.762 0.032 0.000 1.450 174 H HN 0.700 nan 8.280 nan 0.000 0.505 175 S N 3.494 118.894 115.700 -0.500 0.000 2.677 175 S HA 0.504 4.973 4.470 -0.002 0.000 0.304 175 S C -0.267 174.090 174.600 -0.404 0.000 1.108 175 S CA -0.499 57.519 58.200 -0.303 0.000 0.944 175 S CB 1.753 64.857 63.200 -0.160 0.000 1.127 175 S HN 1.109 nan 8.310 nan 0.000 0.511 176 N N 0.000 118.607 118.700 -0.154 0.000 1.763 176 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 176 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 176 N CB 0.000 38.430 38.487 -0.095 0.000 1.341 176 N HN 0.000 nan 8.380 nan 0.000 0.667