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 1u8z_1_A DATA FIRST_RESID 11 DATA SEQUENCE SLALHKVIMV GSGGVGKSAL TLQFMYDEFV EDYEPTKADS YRKKVVLDGE DATA SEQUENCE EVQIDILDTA GXXXYAAIRD NYFRSGEGFL CVFSITEMES FAATADFREQ DATA SEQUENCE ILRVKEDENV PFLLVGNKSD LEDKRQVSVE EAKNRADQWN VNYVETSAKT DATA SEQUENCE RANVDKVFFD LMREIRAR 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.586 174.600 -0.024 0.000 1.055 11 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 11 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 12 L N 2.356 123.558 121.223 -0.036 0.000 2.454 12 L HA 0.771 5.123 4.340 0.021 0.000 0.256 12 L C 1.229 178.054 176.870 -0.075 0.000 1.136 12 L CA -0.794 54.015 54.840 -0.052 0.000 0.804 12 L CB 0.475 42.496 42.059 -0.062 0.000 1.181 12 L HN 1.003 nan 8.230 nan 0.000 0.469 13 A N 1.315 124.073 122.820 -0.103 0.000 2.498 13 A HA 0.340 4.672 4.320 0.021 0.000 0.239 13 A C -0.617 176.821 177.584 -0.243 0.000 1.068 13 A CA 0.003 51.955 52.037 -0.142 0.000 0.766 13 A CB 0.090 18.995 19.000 -0.157 0.000 1.003 13 A HN 0.460 nan 8.150 nan 0.000 0.497 14 L N 3.039 124.165 121.223 -0.162 0.000 2.325 14 L HA 0.481 4.834 4.340 0.021 0.000 0.281 14 L C -0.633 176.228 176.870 -0.015 0.000 1.004 14 L CA -0.018 54.742 54.840 -0.133 0.000 0.823 14 L CB 1.157 43.189 42.059 -0.045 0.000 1.236 14 L HN 0.756 nan 8.230 nan 0.000 0.415 15 H N 4.493 123.534 119.070 -0.048 0.000 2.551 15 H HA 0.397 4.960 4.556 0.010 0.000 0.321 15 H C -0.774 174.510 175.328 -0.074 0.000 1.028 15 H CA -0.880 55.130 56.048 -0.063 0.000 1.215 15 H CB 1.228 30.942 29.762 -0.080 0.000 1.414 15 H HN 0.422 nan 8.280 nan 0.000 0.480 16 K N 3.534 123.956 120.400 0.037 0.000 2.264 16 K HA 0.313 4.646 4.320 0.021 0.000 0.277 16 K C -0.774 175.745 176.600 -0.135 0.000 1.067 16 K CA -0.501 55.761 56.287 -0.042 0.000 0.900 16 K CB 1.701 34.176 32.500 -0.040 0.000 1.124 16 K HN 0.217 nan 8.250 nan 0.000 0.469 17 V N 4.809 124.643 119.914 -0.133 0.000 2.547 17 V HA 0.399 4.532 4.120 0.021 0.000 0.299 17 V C -0.131 175.818 176.094 -0.241 0.000 1.040 17 V CA -0.914 61.258 62.300 -0.213 0.000 0.913 17 V CB 1.566 33.328 31.823 -0.100 0.000 0.992 17 V HN 0.592 nan 8.190 nan 0.000 0.449 18 I N 5.086 125.409 120.570 -0.412 0.000 2.436 18 I HA 0.461 4.644 4.170 0.021 0.000 0.289 18 I C -0.322 175.681 176.117 -0.189 0.000 1.010 18 I CA -0.792 60.328 61.300 -0.300 0.000 1.098 18 I CB 1.889 39.613 38.000 -0.461 0.000 1.266 18 I HN 0.425 nan 8.210 nan 0.000 0.434 19 M N 7.133 126.686 119.600 -0.079 0.000 2.108 19 M HA 0.466 4.958 4.480 0.021 0.000 0.354 19 M C -0.059 176.202 176.300 -0.065 0.000 1.229 19 M CA -0.623 54.626 55.300 -0.086 0.000 1.081 19 M CB 1.189 33.767 32.600 -0.037 0.000 1.606 19 M HN 0.437 nan 8.290 nan 0.000 0.467 20 V N 0.402 120.216 119.914 -0.166 0.000 3.074 20 V HA 1.151 5.283 4.120 0.021 0.000 0.314 20 V C -0.092 175.653 176.094 -0.582 0.000 1.117 20 V CA -0.466 61.634 62.300 -0.333 0.000 1.014 20 V CB 1.847 33.476 31.823 -0.323 0.000 1.057 20 V HN 1.074 nan 8.190 nan 0.000 0.438 21 G N 0.842 108.984 108.800 -1.097 0.000 2.345 21 G HA2 0.503 4.475 3.960 0.021 0.000 0.310 21 G HA3 0.503 4.475 3.960 0.021 0.000 0.310 21 G C -0.556 174.207 174.900 -0.228 0.000 1.476 21 G CA -0.196 44.469 45.100 -0.726 0.000 0.978 21 G HN 1.975 nan 8.290 nan 0.000 0.656 22 S N -0.499 115.314 115.700 0.188 0.000 2.606 22 S HA 0.638 5.121 4.470 0.021 0.000 0.257 22 S C 1.181 175.890 174.600 0.182 0.000 1.327 22 S CA 0.332 58.715 58.200 0.304 0.000 0.984 22 S CB 0.869 64.258 63.200 0.315 0.000 0.941 22 S HN 2.166 nan 8.310 nan 0.000 0.576 23 G N -1.049 107.856 108.800 0.174 0.000 2.380 23 G HA2 0.446 4.419 3.960 0.021 0.000 0.242 23 G HA3 0.446 4.419 3.960 0.021 0.000 0.242 23 G C 1.119 176.091 174.900 0.120 0.000 1.298 23 G CA -0.215 44.965 45.100 0.135 0.000 0.878 23 G HN 2.064 nan 8.290 nan 0.000 0.542 24 G N -0.066 108.798 108.800 0.108 0.000 2.168 24 G HA2 -0.247 3.726 3.960 0.021 0.000 0.263 24 G HA3 -0.247 3.726 3.960 0.021 0.000 0.263 24 G C 1.275 176.233 174.900 0.098 0.000 0.977 24 G CA 1.076 46.236 45.100 0.100 0.000 0.659 24 G HN 1.938 nan 8.290 nan 0.000 0.533 25 V N -2.789 117.182 119.914 0.096 0.000 2.871 25 V HA 0.507 4.640 4.120 0.021 0.000 0.256 25 V C 1.934 178.057 176.094 0.048 0.000 1.082 25 V CA 1.819 64.168 62.300 0.081 0.000 1.105 25 V CB -0.157 31.723 31.823 0.093 0.000 0.713 25 V HN 2.230 nan 8.190 nan 0.000 0.473 26 G N -0.152 108.683 108.800 0.058 0.000 2.151 26 G HA2 -0.170 3.802 3.960 0.021 0.000 0.140 26 G HA3 -0.170 3.802 3.960 0.021 0.000 0.140 26 G C 0.530 175.451 174.900 0.034 0.000 1.020 26 G CA 0.203 45.338 45.100 0.058 0.000 0.688 26 G HN 0.443 nan 8.290 nan 0.000 0.500 27 K N 0.579 120.994 120.400 0.024 0.000 2.032 27 K HA -0.052 4.280 4.320 0.021 0.000 0.209 27 K C 2.582 179.181 176.600 -0.001 0.000 1.048 27 K CA 1.811 58.101 56.287 0.005 0.000 0.927 27 K CB -0.215 32.291 32.500 0.010 0.000 0.712 27 K HN 0.300 nan 8.250 nan 0.000 0.441 28 S N 0.815 116.516 115.700 0.001 0.000 2.368 28 S HA -0.100 4.383 4.470 0.021 0.000 0.224 28 S C 2.162 176.683 174.600 -0.130 0.000 1.029 28 S CA 1.102 59.228 58.200 -0.123 0.000 0.988 28 S CB -0.203 62.944 63.200 -0.089 0.000 0.838 28 S HN 0.428 nan 8.310 nan 0.000 0.462 29 A N 1.483 124.302 122.820 -0.001 0.000 1.902 29 A HA -0.008 4.324 4.320 0.021 0.000 0.217 29 A C 2.121 179.758 177.584 0.090 0.000 1.181 29 A CA 1.133 53.219 52.037 0.081 0.000 0.623 29 A CB -0.731 18.407 19.000 0.231 0.000 0.818 29 A HN 0.438 nan 8.150 nan 0.000 0.443 30 L N -0.850 120.419 121.223 0.077 0.000 2.056 30 L HA -0.158 4.195 4.340 0.021 0.000 0.207 30 L C 2.835 179.788 176.870 0.139 0.000 1.078 30 L CA 1.777 56.694 54.840 0.129 0.000 0.749 30 L CB -0.819 41.305 42.059 0.108 0.000 0.901 30 L HN 0.360 nan 8.230 nan 0.000 0.433 31 T N 0.253 114.817 114.554 0.016 0.000 2.708 31 T HA -0.168 4.194 4.350 0.021 0.000 0.266 31 T C 1.921 176.411 174.700 -0.350 0.000 1.037 31 T CA 1.294 63.285 62.100 -0.181 0.000 1.146 31 T CB -0.258 68.413 68.868 -0.327 0.000 0.865 31 T HN 0.190 nan 8.240 nan 0.000 0.435 32 L N 0.713 121.750 121.223 -0.310 0.000 2.141 32 L HA -0.064 4.289 4.340 0.021 0.000 0.209 32 L C 2.814 179.627 176.870 -0.095 0.000 1.094 32 L CA 0.899 55.599 54.840 -0.233 0.000 0.763 32 L CB -0.455 41.528 42.059 -0.127 0.000 0.908 32 L HN 0.206 nan 8.230 nan 0.000 0.437 33 Q N 0.226 120.017 119.800 -0.014 0.000 2.079 33 Q HA -0.222 4.130 4.340 0.021 0.000 0.200 33 Q C 2.040 178.019 176.000 -0.034 0.000 0.974 33 Q CA 1.796 57.621 55.803 0.037 0.000 0.840 33 Q CB -0.387 28.412 28.738 0.102 0.000 0.898 33 Q HN 0.403 nan 8.270 nan 0.000 0.430 34 F N -0.387 119.431 119.950 -0.220 0.000 2.134 34 F HA -0.167 4.371 4.527 0.018 0.000 0.299 34 F C 1.769 177.322 175.800 -0.412 0.000 1.097 34 F CA 1.406 59.198 58.000 -0.347 0.000 1.264 34 F CB -0.124 38.411 39.000 -0.775 0.000 1.001 34 F HN 0.105 nan 8.300 nan 0.000 0.479 35 M N -0.998 118.280 119.600 -0.536 0.000 2.098 35 M HA -0.164 4.329 4.480 0.021 0.000 0.262 35 M C 1.580 177.376 176.300 -0.840 0.000 1.072 35 M CA 1.859 56.651 55.300 -0.846 0.000 1.133 35 M CB -1.385 30.496 32.600 -1.199 0.000 1.344 35 M HN 0.261 nan 8.290 nan 0.000 0.414 36 Y N -1.052 119.150 120.300 -0.165 0.000 2.557 36 Y HA 0.154 4.717 4.550 0.022 0.000 0.247 36 Y C 0.203 176.053 175.900 -0.084 0.000 1.164 36 Y CA -0.693 57.344 58.100 -0.106 0.000 1.218 36 Y CB 0.325 38.747 38.460 -0.062 0.000 1.210 36 Y HN 0.277 nan 8.280 nan 0.000 0.529 37 D N 2.168 122.561 120.400 -0.012 0.000 2.708 37 D HA -0.252 4.400 4.640 0.021 0.000 0.236 37 D C -0.194 176.139 176.300 0.055 0.000 1.146 37 D CA 1.187 55.186 54.000 -0.001 0.000 0.662 37 D CB -0.654 40.132 40.800 -0.024 0.000 1.059 37 D HN 0.652 nan 8.370 nan 0.000 0.428 38 E N -0.164 120.092 120.200 0.093 0.000 2.331 38 E HA 0.376 4.739 4.350 0.021 0.000 0.275 38 E C -1.326 175.385 176.600 0.185 0.000 0.895 38 E CA -0.980 55.492 56.400 0.121 0.000 0.753 38 E CB 0.750 30.511 29.700 0.100 0.000 1.216 38 E HN 0.010 nan 8.360 nan 0.000 0.434 39 F N 5.269 125.230 119.950 0.018 0.000 2.368 39 F HA 0.333 4.872 4.527 0.020 0.000 0.362 39 F C -1.199 174.619 175.800 0.029 0.000 1.137 39 F CA -0.724 57.287 58.000 0.018 0.000 1.161 39 F CB 0.603 39.611 39.000 0.014 0.000 1.265 39 F HN 0.143 nan 8.300 nan 0.000 0.530 40 V N 7.652 127.450 119.914 -0.193 0.000 2.385 40 V HA 0.174 4.306 4.120 0.021 0.000 0.269 40 V C 0.609 176.432 176.094 -0.452 0.000 1.043 40 V CA -0.228 61.925 62.300 -0.244 0.000 0.906 40 V CB 1.053 32.852 31.823 -0.041 0.000 0.995 40 V HN 0.727 nan 8.190 nan 0.000 0.467 41 E N 2.394 122.296 120.200 -0.496 0.000 2.472 41 E HA 0.007 4.370 4.350 0.021 0.000 0.196 41 E C 0.081 176.593 176.600 -0.146 0.000 1.033 41 E CA 0.388 56.531 56.400 -0.428 0.000 0.886 41 E CB 0.363 29.792 29.700 -0.452 0.000 0.944 41 E HN 0.930 nan 8.360 nan 0.000 0.492 42 D N -0.598 119.761 120.400 -0.069 0.000 2.650 42 D HA -0.059 4.594 4.640 0.021 0.000 0.265 42 D C -0.515 175.810 176.300 0.042 0.000 1.339 42 D CA -0.691 53.303 54.000 -0.011 0.000 0.816 42 D CB -0.905 39.879 40.800 -0.027 0.000 1.091 42 D HN -0.023 nan 8.370 nan 0.000 0.483 43 Y N 2.132 122.412 120.300 -0.033 0.000 2.544 43 Y HA 0.187 4.750 4.550 0.021 0.000 0.330 43 Y C 0.749 176.661 175.900 0.020 0.000 1.136 43 Y CA -0.533 57.570 58.100 0.005 0.000 1.417 43 Y CB 0.618 39.093 38.460 0.025 0.000 1.229 43 Y HN -0.077 nan 8.280 nan 0.000 0.532 44 E N 8.441 128.369 120.200 -0.453 0.000 3.072 44 E HA -0.116 4.246 4.350 0.021 0.000 0.241 44 E C -2.098 174.431 176.600 -0.117 0.000 0.962 44 E CA -0.588 55.640 56.400 -0.286 0.000 0.955 44 E CB 0.626 30.113 29.700 -0.355 0.000 0.899 44 E HN 0.481 nan 8.360 nan 0.000 0.547 45 P HA -0.167 nan 4.420 nan 0.000 0.217 45 P C 0.769 178.110 177.300 0.068 0.000 1.148 45 P CA 1.939 65.077 63.100 0.063 0.000 0.828 45 P CB 0.130 31.860 31.700 0.050 0.000 0.783 46 T N -5.022 109.549 114.554 0.028 0.000 3.107 46 T HA 0.096 4.458 4.350 0.021 0.000 0.249 46 T C 0.608 175.335 174.700 0.046 0.000 1.096 46 T CA -0.264 61.861 62.100 0.041 0.000 1.012 46 T CB -0.364 68.516 68.868 0.020 0.000 0.977 46 T HN -0.017 nan 8.240 nan 0.000 0.527 47 K N 1.775 122.195 120.400 0.032 0.000 2.248 47 K HA 0.617 4.949 4.320 0.021 0.000 0.281 47 K C -0.706 176.008 176.600 0.189 0.000 1.054 47 K CA -0.580 55.739 56.287 0.054 0.000 0.903 47 K CB 0.695 33.138 32.500 -0.096 0.000 1.077 47 K HN 0.277 nan 8.250 nan 0.000 0.474 48 A N 4.192 127.099 122.820 0.146 0.000 2.292 48 A HA 0.427 4.760 4.320 0.021 0.000 0.319 48 A C -0.956 176.695 177.584 0.111 0.000 1.206 48 A CA -0.536 51.589 52.037 0.148 0.000 0.835 48 A CB 0.953 20.018 19.000 0.108 0.000 1.164 48 A HN 0.843 nan 8.150 nan 0.000 0.505 49 D N -0.027 120.445 120.400 0.121 0.000 2.596 49 D HA 0.620 5.273 4.640 0.021 0.000 0.262 49 D C -0.769 175.492 176.300 -0.065 0.000 1.210 49 D CA 0.091 54.086 54.000 -0.008 0.000 0.873 49 D CB 2.385 43.173 40.800 -0.020 0.000 1.408 49 D HN 0.629 nan 8.370 nan 0.000 0.441 50 S N 0.080 115.631 115.700 -0.250 0.000 2.566 50 S HA 0.820 5.303 4.470 0.021 0.000 0.298 50 S C -1.244 173.119 174.600 -0.395 0.000 1.083 50 S CA -0.555 57.548 58.200 -0.162 0.000 0.978 50 S CB 1.456 64.585 63.200 -0.118 0.000 1.073 50 S HN 0.383 nan 8.310 nan 0.000 0.491 51 Y N -0.168 120.113 120.300 -0.032 0.000 2.553 51 Y HA 0.745 5.306 4.550 0.018 0.000 0.347 51 Y C 0.156 176.027 175.900 -0.049 0.000 1.019 51 Y CA -0.951 57.127 58.100 -0.037 0.000 1.032 51 Y CB 2.150 40.563 38.460 -0.079 0.000 1.284 51 Y HN 0.893 nan 8.280 nan 0.000 0.466 52 R N 2.090 122.650 120.500 0.101 0.000 2.584 52 R HA 0.665 5.017 4.340 0.021 0.000 0.276 52 R C -1.968 174.339 176.300 0.013 0.000 1.046 52 R CA -0.879 55.243 56.100 0.036 0.000 0.906 52 R CB 1.698 32.004 30.300 0.011 0.000 1.215 52 R HN 0.849 nan 8.270 nan 0.000 0.449 53 K N 1.839 122.231 120.400 -0.013 0.000 2.551 53 K HA 0.412 4.744 4.320 0.021 0.000 0.269 53 K C -1.573 175.001 176.600 -0.043 0.000 0.949 53 K CA -1.151 55.112 56.287 -0.040 0.000 0.849 53 K CB 2.013 34.452 32.500 -0.102 0.000 1.411 53 K HN 0.275 nan 8.250 nan 0.000 0.432 54 K N 1.534 121.907 120.400 -0.046 0.000 2.201 54 K HA 0.481 4.814 4.320 0.021 0.000 0.278 54 K C -0.405 176.172 176.600 -0.039 0.000 1.027 54 K CA -0.872 55.389 56.287 -0.044 0.000 0.909 54 K CB 1.610 34.089 32.500 -0.034 0.000 1.062 54 K HN 0.549 nan 8.250 nan 0.000 0.465 55 V N -1.091 118.806 119.914 -0.028 0.000 3.160 55 V HA 0.542 4.675 4.120 0.021 0.000 0.310 55 V C -0.723 175.403 176.094 0.053 0.000 1.181 55 V CA -1.093 61.223 62.300 0.026 0.000 1.047 55 V CB 1.959 33.809 31.823 0.046 0.000 1.068 55 V HN 0.358 nan 8.190 nan 0.000 0.441 56 V N 2.827 122.829 119.914 0.147 0.000 2.350 56 V HA 0.505 4.638 4.120 0.021 0.000 0.276 56 V C -0.379 175.883 176.094 0.281 0.000 1.028 56 V CA -0.218 62.169 62.300 0.146 0.000 0.860 56 V CB 1.021 32.909 31.823 0.109 0.000 0.990 56 V HN 0.795 nan 8.190 nan 0.000 0.453 57 L N 5.258 126.597 121.223 0.193 0.000 2.294 57 L HA 0.594 4.946 4.340 0.021 0.000 0.283 57 L C 0.116 177.092 176.870 0.178 0.000 1.015 57 L CA 0.238 55.230 54.840 0.252 0.000 0.831 57 L CB 0.623 42.756 42.059 0.124 0.000 1.217 57 L HN 0.715 nan 8.230 nan 0.000 0.420 58 D N 4.821 125.332 120.400 0.184 0.000 2.697 58 D HA -0.212 4.440 4.640 0.021 0.000 0.235 58 D C 1.147 177.496 176.300 0.080 0.000 1.167 58 D CA 1.377 55.444 54.000 0.112 0.000 0.656 58 D CB -1.004 39.857 40.800 0.102 0.000 1.025 58 D HN 1.192 nan 8.370 nan 0.000 0.419 59 G N 0.038 108.883 108.800 0.075 0.000 2.205 59 G HA2 -0.359 3.613 3.960 0.021 0.000 0.261 59 G HA3 -0.359 3.613 3.960 0.021 0.000 0.261 59 G C 0.131 175.058 174.900 0.046 0.000 0.980 59 G CA 0.633 45.764 45.100 0.051 0.000 0.632 59 G HN 0.656 nan 8.290 nan 0.000 0.533 60 E N 0.736 120.969 120.200 0.054 0.000 2.171 60 E HA 0.493 4.856 4.350 0.021 0.000 0.271 60 E C -0.280 176.335 176.600 0.025 0.000 0.916 60 E CA -0.688 55.733 56.400 0.034 0.000 0.774 60 E CB 0.878 30.598 29.700 0.033 0.000 1.128 60 E HN 0.334 nan 8.360 nan 0.000 0.403 61 E N 3.710 123.914 120.200 0.007 0.000 2.290 61 E HA 0.242 4.604 4.350 0.021 0.000 0.277 61 E C -0.637 175.936 176.600 -0.046 0.000 1.035 61 E CA -0.495 55.900 56.400 -0.008 0.000 0.873 61 E CB 0.966 30.660 29.700 -0.009 0.000 1.029 61 E HN 0.384 nan 8.360 nan 0.000 0.419 62 V N 1.150 121.018 119.914 -0.076 0.000 3.160 62 V HA 0.521 4.653 4.120 0.021 0.000 0.310 62 V C -1.019 174.983 176.094 -0.153 0.000 1.181 62 V CA -1.104 61.098 62.300 -0.163 0.000 1.047 62 V CB 1.795 33.450 31.823 -0.279 0.000 1.068 62 V HN 0.739 nan 8.190 nan 0.000 0.441 63 Q N 1.118 120.804 119.800 -0.191 0.000 2.316 63 Q HA 0.717 5.069 4.340 0.021 0.000 0.264 63 Q C -1.223 174.696 176.000 -0.136 0.000 0.987 63 Q CA -0.563 55.165 55.803 -0.126 0.000 0.852 63 Q CB 1.997 30.681 28.738 -0.091 0.000 1.287 63 Q HN 0.944 nan 8.270 nan 0.000 0.448 64 I N 2.585 123.112 120.570 -0.072 0.000 2.474 64 I HA 0.451 4.634 4.170 0.021 0.000 0.294 64 I C -1.494 174.615 176.117 -0.013 0.000 1.005 64 I CA -0.655 60.624 61.300 -0.035 0.000 1.113 64 I CB 1.609 39.595 38.000 -0.022 0.000 1.289 64 I HN 0.756 nan 8.210 nan 0.000 0.436 65 D N 7.222 127.618 120.400 -0.007 0.000 2.391 65 D HA 0.540 5.193 4.640 0.021 0.000 0.245 65 D C -1.196 175.106 176.300 0.003 0.000 1.069 65 D CA -0.325 53.677 54.000 0.002 0.000 0.831 65 D CB 1.466 42.262 40.800 -0.007 0.000 1.204 65 D HN 0.383 nan 8.370 nan 0.000 0.503 66 I N 3.888 124.482 120.570 0.040 0.000 2.418 66 I HA 0.275 4.457 4.170 0.021 0.000 0.287 66 I C -1.068 175.105 176.117 0.094 0.000 1.008 66 I CA -1.154 60.178 61.300 0.052 0.000 1.104 66 I CB 1.792 39.816 38.000 0.040 0.000 1.264 66 I HN 0.323 nan 8.210 nan 0.000 0.438 67 L N 6.424 127.664 121.223 0.029 0.000 2.262 67 L HA 0.430 4.782 4.340 0.021 0.000 0.288 67 L C -0.503 176.402 176.870 0.059 0.000 1.035 67 L CA 0.038 54.889 54.840 0.019 0.000 0.820 67 L CB 0.919 42.944 42.059 -0.056 0.000 1.204 67 L HN 0.447 nan 8.230 nan 0.000 0.424 68 D N 3.409 123.883 120.400 0.124 0.000 2.411 68 D HA 0.229 4.882 4.640 0.021 0.000 0.225 68 D C -0.015 176.361 176.300 0.127 0.000 1.156 68 D CA -0.109 53.966 54.000 0.126 0.000 0.874 68 D CB 0.666 41.573 40.800 0.179 0.000 1.034 68 D HN 0.680 nan 8.370 nan 0.000 0.502 69 T N 0.195 114.821 114.554 0.119 0.000 2.868 69 T HA 0.533 4.896 4.350 0.021 0.000 0.292 69 T C 0.809 175.604 174.700 0.158 0.000 1.028 69 T CA -0.396 61.798 62.100 0.157 0.000 1.059 69 T CB 1.849 70.857 68.868 0.233 0.000 0.991 69 T HN 0.268 nan 8.240 nan 0.000 0.531 70 A N 0.583 123.504 122.820 0.168 0.000 2.551 70 A HA 0.752 5.084 4.320 0.021 0.000 0.252 70 A C 1.207 178.886 177.584 0.158 0.000 1.199 70 A CA 0.308 52.439 52.037 0.157 0.000 0.972 70 A CB -0.557 18.530 19.000 0.145 0.000 1.153 70 A HN 2.127 nan 8.150 nan 0.000 0.559 76 A N 0.957 123.825 122.820 0.080 0.000 1.948 76 A HA -0.094 4.239 4.320 0.021 0.000 0.220 76 A C 2.156 179.706 177.584 -0.057 0.000 1.177 76 A CA 2.644 54.670 52.037 -0.019 0.000 0.636 76 A CB -1.129 17.861 19.000 -0.016 0.000 0.815 76 A HN 1.115 nan 8.150 nan 0.000 0.449 77 A N -0.029 122.777 122.820 -0.024 0.000 1.908 77 A HA -0.143 4.190 4.320 0.021 0.000 0.218 77 A C 2.132 179.629 177.584 -0.144 0.000 1.181 77 A CA 1.647 53.642 52.037 -0.070 0.000 0.627 77 A CB -0.621 18.343 19.000 -0.060 0.000 0.818 77 A HN 0.538 nan 8.150 nan 0.000 0.445 78 I N -1.154 119.322 120.570 -0.157 0.000 2.142 78 I HA -0.235 3.947 4.170 0.021 0.000 0.240 78 I C 2.769 178.522 176.117 -0.606 0.000 1.078 78 I CA 1.513 62.587 61.300 -0.377 0.000 1.343 78 I CB -0.410 37.451 38.000 -0.233 0.000 1.046 78 I HN 0.327 nan 8.210 nan 0.000 0.405 79 R N 1.283 121.580 120.500 -0.337 0.000 2.081 79 R HA -0.196 4.157 4.340 0.021 0.000 0.235 79 R C 1.621 177.691 176.300 -0.383 0.000 1.131 79 R CA 2.035 57.948 56.100 -0.312 0.000 0.960 79 R CB -0.589 29.544 30.300 -0.279 0.000 0.856 79 R HN 0.305 nan 8.270 nan 0.000 0.436 80 D N 0.483 120.714 120.400 -0.281 0.000 2.117 80 D HA -0.104 4.548 4.640 0.021 0.000 0.197 80 D C 1.603 177.893 176.300 -0.018 0.000 0.987 80 D CA 0.938 54.848 54.000 -0.150 0.000 0.829 80 D CB -0.351 40.396 40.800 -0.089 0.000 0.961 80 D HN 0.237 nan 8.370 nan 0.000 0.460 81 N N -0.181 118.460 118.700 -0.097 0.000 2.166 81 N HA -0.143 4.609 4.740 0.021 0.000 0.186 81 N C 1.852 177.457 175.510 0.159 0.000 1.019 81 N CA 0.706 53.745 53.050 -0.018 0.000 0.856 81 N CB -0.412 38.005 38.487 -0.117 0.000 0.993 81 N HN 0.472 nan 8.380 nan 0.000 0.426 82 Y N -0.244 120.139 120.300 0.138 0.000 2.200 82 Y HA -0.073 4.485 4.550 0.013 0.000 0.290 82 Y C 2.190 178.333 175.900 0.403 0.000 1.137 82 Y CA 0.397 58.630 58.100 0.221 0.000 1.163 82 Y CB -0.324 38.266 38.460 0.217 0.000 0.988 82 Y HN 0.001 nan 8.280 nan 0.000 0.518 83 F N -0.020 120.134 119.950 0.340 0.000 2.186 83 F HA -0.207 4.328 4.527 0.015 0.000 0.299 83 F C 2.457 178.459 175.800 0.337 0.000 1.090 83 F CA 0.532 58.773 58.000 0.402 0.000 1.307 83 F CB -0.196 38.993 39.000 0.315 0.000 1.019 83 F HN -0.041 nan 8.300 nan 0.000 0.489 84 R N 0.245 120.991 120.500 0.410 0.000 2.096 84 R HA -0.144 4.208 4.340 0.021 0.000 0.235 84 R C 2.362 178.789 176.300 0.211 0.000 1.127 84 R CA 1.635 57.892 56.100 0.261 0.000 0.968 84 R CB -0.542 29.861 30.300 0.171 0.000 0.861 84 R HN 0.290 nan 8.270 nan 0.000 0.440 85 S N -0.088 115.742 115.700 0.216 0.000 2.428 85 S HA -0.010 4.473 4.470 0.021 0.000 0.230 85 S C 1.173 175.823 174.600 0.082 0.000 1.014 85 S CA 0.398 58.685 58.200 0.146 0.000 0.957 85 S CB -0.131 63.169 63.200 0.166 0.000 0.784 85 S HN 0.291 nan 8.310 nan 0.000 0.499 86 G N 0.494 109.334 108.800 0.068 0.000 2.442 86 G HA2 0.400 4.372 3.960 0.021 0.000 0.249 86 G HA3 0.400 4.372 3.960 0.021 0.000 0.249 86 G C 0.135 174.949 174.900 -0.143 0.000 1.263 86 G CA -0.499 44.496 45.100 -0.175 0.000 0.846 86 G HN 0.489 nan 8.290 nan 0.000 0.555 87 E N 0.676 120.757 120.200 -0.199 0.000 2.413 87 E HA 0.216 4.578 4.350 0.021 0.000 0.203 87 E C 1.115 177.648 176.600 -0.112 0.000 0.957 87 E CA 0.297 56.645 56.400 -0.086 0.000 0.950 87 E CB 0.954 30.623 29.700 -0.052 0.000 0.957 87 E HN 0.553 nan 8.360 nan 0.000 0.497 88 G N 0.452 109.059 108.800 -0.322 0.000 2.696 88 G HA2 0.550 4.522 3.960 0.021 0.000 0.295 88 G HA3 0.550 4.522 3.960 0.021 0.000 0.295 88 G C -1.582 172.987 174.900 -0.552 0.000 1.398 88 G CA -0.652 44.313 45.100 -0.225 0.000 0.920 88 G HN -0.058 nan 8.290 nan 0.000 0.492 89 F N 0.057 119.902 119.950 -0.174 0.000 2.540 89 F HA 0.546 5.091 4.527 0.031 0.000 0.317 89 F C 0.040 175.563 175.800 -0.461 0.000 1.104 89 F CA -0.853 56.959 58.000 -0.313 0.000 0.913 89 F CB 2.487 41.275 39.000 -0.352 0.000 1.170 89 F HN 0.109 nan 8.300 nan 0.000 0.450 90 L N 3.342 124.387 121.223 -0.297 0.000 2.277 90 L HA 0.344 4.696 4.340 0.021 0.000 0.284 90 L C -0.658 175.997 176.870 -0.358 0.000 1.028 90 L CA -0.541 54.073 54.840 -0.378 0.000 0.835 90 L CB 1.245 43.042 42.059 -0.437 0.000 1.215 90 L HN 0.688 nan 8.230 nan 0.000 0.425 91 C N 5.804 124.829 119.300 -0.460 0.000 2.227 91 C HA 0.492 4.964 4.460 0.021 0.000 0.333 91 C C 0.432 175.395 174.990 -0.045 0.000 1.145 91 C CA -0.462 58.374 59.018 -0.303 0.000 1.643 91 C CB -0.462 27.052 27.740 -0.378 0.000 2.185 91 C HN 0.533 nan 8.230 nan 0.000 0.497 92 V N 7.498 127.371 119.914 -0.068 0.000 2.539 92 V HA 0.671 4.803 4.120 0.021 0.000 0.292 92 V C -0.011 176.188 176.094 0.174 0.000 1.045 92 V CA -0.244 62.059 62.300 0.005 0.000 0.945 92 V CB 1.066 32.836 31.823 -0.088 0.000 0.993 92 V HN 0.785 nan 8.190 nan 0.000 0.464 93 F N 1.123 121.132 119.950 0.098 0.000 2.664 93 F HA 0.812 5.351 4.527 0.020 0.000 0.317 93 F C -0.316 175.562 175.800 0.131 0.000 1.108 93 F CA -1.141 56.949 58.000 0.150 0.000 0.957 93 F CB 1.809 40.967 39.000 0.264 0.000 1.365 93 F HN 0.356 nan 8.300 nan 0.000 0.475 94 S N 1.595 117.419 115.700 0.207 0.000 2.462 94 S HA 0.403 4.886 4.470 0.021 0.000 0.294 94 S C 1.009 175.710 174.600 0.169 0.000 1.144 94 S CA -0.687 57.547 58.200 0.056 0.000 1.088 94 S CB 0.483 63.747 63.200 0.106 0.000 1.009 94 S HN 0.868 nan 8.310 nan 0.000 0.484 95 I N 3.079 123.654 120.570 0.009 0.000 2.916 95 I HA 0.018 4.200 4.170 0.021 0.000 0.267 95 I C 1.636 177.823 176.117 0.115 0.000 1.263 95 I CA 1.431 62.807 61.300 0.126 0.000 1.471 95 I CB -0.796 37.227 38.000 0.039 0.000 1.089 95 I HN 0.696 nan 8.210 nan 0.000 0.468 96 T N -2.110 112.501 114.554 0.095 0.000 3.107 96 T HA 0.145 4.507 4.350 0.021 0.000 0.249 96 T C 0.565 175.326 174.700 0.101 0.000 1.096 96 T CA -0.156 61.992 62.100 0.080 0.000 1.012 96 T CB -0.156 68.747 68.868 0.059 0.000 0.977 96 T HN 0.602 nan 8.240 nan 0.000 0.527 97 E N 0.518 120.808 120.200 0.150 0.000 2.325 97 E HA 0.388 4.750 4.350 0.021 0.000 0.248 97 E C 0.717 177.434 176.600 0.195 0.000 0.912 97 E CA -0.539 55.953 56.400 0.154 0.000 0.782 97 E CB 1.212 31.005 29.700 0.155 0.000 1.264 97 E HN 0.063 nan 8.360 nan 0.000 0.417 98 M N 3.555 123.241 119.600 0.145 0.000 2.144 98 M HA -0.155 4.337 4.480 0.021 0.000 0.260 98 M C 1.031 177.440 176.300 0.183 0.000 1.067 98 M CA 2.049 57.440 55.300 0.152 0.000 1.095 98 M CB 0.005 32.661 32.600 0.094 0.000 1.365 98 M HN 0.528 nan 8.290 nan 0.000 0.406 99 E N -0.267 120.021 120.200 0.147 0.000 2.153 99 E HA -0.146 4.216 4.350 0.021 0.000 0.194 99 E C 2.110 178.809 176.600 0.164 0.000 0.988 99 E CA 1.670 58.148 56.400 0.130 0.000 0.811 99 E CB -0.559 29.204 29.700 0.107 0.000 0.746 99 E HN 0.772 nan 8.360 nan 0.000 0.466 100 S N -0.203 115.629 115.700 0.221 0.000 2.428 100 S HA -0.122 4.361 4.470 0.021 0.000 0.230 100 S C 1.908 176.686 174.600 0.296 0.000 1.014 100 S CA 0.477 58.845 58.200 0.279 0.000 0.957 100 S CB -0.400 62.990 63.200 0.318 0.000 0.784 100 S HN 0.305 nan 8.310 nan 0.000 0.499 101 F N 3.011 122.988 119.950 0.046 0.000 2.163 101 F HA 0.257 4.796 4.527 0.021 0.000 0.297 101 F C 2.495 178.205 175.800 -0.149 0.000 1.094 101 F CA 0.564 58.375 58.000 -0.315 0.000 1.290 101 F CB -0.972 37.721 39.000 -0.511 0.000 1.017 101 F HN 0.275 nan 8.300 nan 0.000 0.483 102 A N 0.620 123.393 122.820 -0.079 0.000 1.908 102 A HA -0.103 4.230 4.320 0.021 0.000 0.218 102 A C 2.385 179.921 177.584 -0.079 0.000 1.181 102 A CA 1.830 53.788 52.037 -0.132 0.000 0.627 102 A CB -1.602 17.399 19.000 0.001 0.000 0.818 102 A HN 0.495 nan 8.150 nan 0.000 0.445 103 A N -0.226 122.618 122.820 0.040 0.000 2.125 103 A HA -0.041 4.292 4.320 0.021 0.000 0.219 103 A C 2.282 180.008 177.584 0.236 0.000 1.156 103 A CA 2.160 54.269 52.037 0.121 0.000 0.671 103 A CB -1.330 17.814 19.000 0.239 0.000 0.794 103 A HN 0.815 nan 8.150 nan 0.000 0.459 104 T N -2.281 112.400 114.554 0.213 0.000 2.881 104 T HA 0.014 4.376 4.350 0.021 0.000 0.270 104 T C 1.809 176.757 174.700 0.413 0.000 1.068 104 T CA 1.446 63.782 62.100 0.394 0.000 1.131 104 T CB -0.478 68.550 68.868 0.266 0.000 0.871 104 T HN 0.544 nan 8.240 nan 0.000 0.479 105 A N 2.097 125.063 122.820 0.242 0.000 1.969 105 A HA -0.066 4.266 4.320 0.021 0.000 0.218 105 A C 2.136 179.726 177.584 0.010 0.000 1.169 105 A CA 1.548 53.701 52.037 0.193 0.000 0.635 105 A CB -0.596 18.478 19.000 0.124 0.000 0.810 105 A HN 0.492 nan 8.150 nan 0.000 0.445 106 D N -0.503 119.876 120.400 -0.035 0.000 2.097 106 D HA -0.099 4.554 4.640 0.021 0.000 0.197 106 D C 1.565 177.745 176.300 -0.200 0.000 0.984 106 D CA 1.142 55.032 54.000 -0.183 0.000 0.826 106 D CB -0.525 40.073 40.800 -0.337 0.000 0.973 106 D HN 0.529 nan 8.370 nan 0.000 0.460 107 F N 0.716 120.705 119.950 0.065 0.000 2.186 107 F HA -0.072 4.467 4.527 0.020 0.000 0.299 107 F C 2.486 178.281 175.800 -0.007 0.000 1.090 107 F CA 0.482 58.535 58.000 0.089 0.000 1.307 107 F CB -0.159 38.917 39.000 0.127 0.000 1.019 107 F HN -0.155 nan 8.300 nan 0.000 0.489 108 R N 1.119 121.656 120.500 0.062 0.000 2.073 108 R HA -0.183 4.169 4.340 0.021 0.000 0.234 108 R C 2.187 178.307 176.300 -0.300 0.000 1.134 108 R CA 1.771 57.696 56.100 -0.292 0.000 0.952 108 R CB -0.793 28.934 30.300 -0.954 0.000 0.850 108 R HN 0.246 nan 8.270 nan 0.000 0.433 109 E N 0.567 120.636 120.200 -0.219 0.000 2.077 109 E HA -0.231 4.132 4.350 0.021 0.000 0.193 109 E C 1.738 178.281 176.600 -0.095 0.000 0.989 109 E CA 1.651 57.948 56.400 -0.171 0.000 0.800 109 E CB -0.022 29.599 29.700 -0.131 0.000 0.746 109 E HN 0.606 nan 8.360 nan 0.000 0.452 110 Q N 0.082 119.869 119.800 -0.021 0.000 2.079 110 Q HA -0.093 4.259 4.340 0.021 0.000 0.200 110 Q C 2.503 178.584 176.000 0.136 0.000 0.974 110 Q CA 1.542 57.399 55.803 0.091 0.000 0.840 110 Q CB -0.095 28.778 28.738 0.224 0.000 0.898 110 Q HN 0.347 nan 8.270 nan 0.000 0.430 111 I N 0.582 121.154 120.570 0.005 0.000 2.179 111 I HA -0.287 3.895 4.170 0.021 0.000 0.242 111 I C 2.126 178.131 176.117 -0.187 0.000 1.088 111 I CA 1.106 62.250 61.300 -0.260 0.000 1.357 111 I CB -0.222 37.395 38.000 -0.638 0.000 1.051 111 I HN 0.212 nan 8.210 nan 0.000 0.409 112 L N 0.210 121.319 121.223 -0.190 0.000 2.093 112 L HA -0.192 4.161 4.340 0.021 0.000 0.208 112 L C 2.758 179.577 176.870 -0.085 0.000 1.085 112 L CA 1.153 55.895 54.840 -0.163 0.000 0.755 112 L CB -0.603 41.326 42.059 -0.216 0.000 0.904 112 L HN 0.268 nan 8.230 nan 0.000 0.435 113 R N 0.156 120.623 120.500 -0.056 0.000 2.073 113 R HA -0.135 4.218 4.340 0.021 0.000 0.234 113 R C 2.161 178.467 176.300 0.010 0.000 1.134 113 R CA 1.613 57.699 56.100 -0.024 0.000 0.952 113 R CB -0.149 30.141 30.300 -0.017 0.000 0.850 113 R HN 0.128 nan 8.270 nan 0.000 0.433 114 V N 1.399 121.346 119.914 0.054 0.000 2.323 114 V HA -0.151 3.982 4.120 0.021 0.000 0.244 114 V C 2.078 178.223 176.094 0.085 0.000 1.041 114 V CA 1.607 63.966 62.300 0.098 0.000 1.025 114 V CB -0.273 31.681 31.823 0.219 0.000 0.656 114 V HN 0.267 nan 8.190 nan 0.000 0.451 115 K N -0.249 120.187 120.400 0.061 0.000 2.305 115 K HA 0.028 4.360 4.320 0.021 0.000 0.199 115 K C 0.736 177.351 176.600 0.024 0.000 1.047 115 K CA 0.179 56.501 56.287 0.059 0.000 0.976 115 K CB -0.277 32.253 32.500 0.049 0.000 0.765 115 K HN 0.586 nan 8.250 nan 0.000 0.474 116 E N 1.329 121.526 120.200 -0.005 0.000 2.440 116 E HA -0.225 4.138 4.350 0.021 0.000 0.246 116 E C -0.745 175.843 176.600 -0.021 0.000 1.165 116 E CA 0.721 57.111 56.400 -0.016 0.000 0.726 116 E CB -1.213 28.486 29.700 -0.002 0.000 1.271 116 E HN 0.287 nan 8.360 nan 0.000 0.397 117 D N -0.608 119.771 120.400 -0.035 0.000 2.478 117 D HA 0.144 4.796 4.640 0.021 0.000 0.240 117 D C 0.288 176.547 176.300 -0.069 0.000 1.364 117 D CA -0.454 53.526 54.000 -0.033 0.000 0.987 117 D CB 1.019 41.818 40.800 -0.001 0.000 1.328 117 D HN 0.046 nan 8.370 nan 0.000 0.584 118 E N 1.747 121.897 120.200 -0.082 0.000 2.478 118 E HA -0.013 4.349 4.350 0.021 0.000 0.198 118 E C 0.381 176.922 176.600 -0.099 0.000 1.046 118 E CA 0.303 56.629 56.400 -0.123 0.000 0.870 118 E CB 0.206 29.840 29.700 -0.110 0.000 0.818 118 E HN 0.370 nan 8.360 nan 0.000 0.527 119 N N 0.731 119.402 118.700 -0.049 0.000 2.238 119 N HA 0.022 4.775 4.740 0.021 0.000 0.222 119 N C -0.092 175.428 175.510 0.017 0.000 1.133 119 N CA 0.002 53.043 53.050 -0.016 0.000 0.854 119 N CB 1.135 39.620 38.487 -0.002 0.000 1.041 119 N HN -0.026 nan 8.380 nan 0.000 0.510 120 V N 2.875 122.799 119.914 0.018 0.000 2.673 120 V HA 0.081 4.214 4.120 0.021 0.000 0.303 120 V C -2.091 174.100 176.094 0.161 0.000 1.046 120 V CA -1.095 61.260 62.300 0.092 0.000 1.126 120 V CB 0.571 32.457 31.823 0.105 0.000 0.934 120 V HN 0.050 nan 8.190 nan 0.000 0.487 121 P HA 0.139 nan 4.420 nan 0.000 0.260 121 P C -1.178 176.299 177.300 0.295 0.000 1.185 121 P CA 0.794 63.986 63.100 0.153 0.000 0.763 121 P CB -0.093 31.641 31.700 0.057 0.000 0.776 122 F N 4.095 124.087 119.950 0.070 0.000 2.622 122 F HA 0.457 4.995 4.527 0.019 0.000 0.318 122 F C -1.956 173.897 175.800 0.088 0.000 1.135 122 F CA -0.812 57.245 58.000 0.094 0.000 1.015 122 F CB 1.198 40.238 39.000 0.066 0.000 1.275 122 F HN -0.001 nan 8.300 nan 0.000 0.457 123 L N 6.406 127.635 121.223 0.011 0.000 2.365 123 L HA 0.510 4.863 4.340 0.021 0.000 0.273 123 L C -1.267 175.625 176.870 0.036 0.000 1.000 123 L CA -1.290 53.608 54.840 0.098 0.000 0.819 123 L CB 2.014 44.049 42.059 -0.040 0.000 1.284 123 L HN 0.551 nan 8.230 nan 0.000 0.418 124 L N 4.549 125.981 121.223 0.348 0.000 2.260 124 L HA 0.430 4.783 4.340 0.021 0.000 0.289 124 L C -0.642 176.462 176.870 0.391 0.000 1.057 124 L CA 0.041 55.166 54.840 0.475 0.000 0.811 124 L CB 1.303 43.748 42.059 0.642 0.000 1.184 124 L HN 0.251 nan 8.230 nan 0.000 0.429 125 V N 5.004 125.056 119.914 0.231 0.000 2.357 125 V HA 0.565 4.698 4.120 0.021 0.000 0.284 125 V C 0.671 176.629 176.094 -0.227 0.000 1.018 125 V CA -0.466 61.819 62.300 -0.024 0.000 0.841 125 V CB 1.254 32.980 31.823 -0.163 0.000 0.991 125 V HN 0.891 nan 8.190 nan 0.000 0.437 126 G N 3.212 111.792 108.800 -0.366 0.000 2.475 126 G HA2 0.363 4.336 3.960 0.021 0.000 0.322 126 G HA3 0.363 4.336 3.960 0.021 0.000 0.322 126 G C -0.291 174.303 174.900 -0.511 0.000 1.044 126 G CA -0.307 44.267 45.100 -0.877 0.000 1.047 126 G HN 0.627 nan 8.290 nan 0.000 0.436 127 N N 1.263 119.683 118.700 -0.468 0.000 2.458 127 N HA 0.312 5.065 4.740 0.021 0.000 0.271 127 N C 0.619 176.027 175.510 -0.169 0.000 1.210 127 N CA -0.471 52.432 53.050 -0.246 0.000 0.978 127 N CB 0.491 38.878 38.487 -0.167 0.000 1.206 127 N HN 0.491 nan 8.380 nan 0.000 0.536 128 K N -0.985 119.348 120.400 -0.111 0.000 3.218 128 K HA -0.159 4.173 4.320 0.021 0.000 0.276 128 K C 0.504 177.059 176.600 -0.074 0.000 1.173 128 K CA 0.727 56.971 56.287 -0.072 0.000 0.812 128 K CB -2.346 30.138 32.500 -0.027 0.000 1.275 128 K HN 0.656 nan 8.250 nan 0.000 0.504 129 S N 0.477 116.119 115.700 -0.097 0.000 2.442 129 S HA -0.187 4.296 4.470 0.021 0.000 0.236 129 S C 1.508 176.069 174.600 -0.065 0.000 1.007 129 S CA 1.405 59.557 58.200 -0.080 0.000 0.965 129 S CB -0.182 62.960 63.200 -0.097 0.000 0.773 129 S HN 0.506 nan 8.310 nan 0.000 0.504 130 D N 1.869 122.224 120.400 -0.076 0.000 2.264 130 D HA -0.104 4.549 4.640 0.021 0.000 0.208 130 D C 1.149 177.423 176.300 -0.043 0.000 0.966 130 D CA 0.553 54.512 54.000 -0.068 0.000 0.864 130 D CB -0.375 40.367 40.800 -0.096 0.000 0.933 130 D HN 0.480 nan 8.370 nan 0.000 0.499 131 L N 1.143 122.347 121.223 -0.032 0.000 2.968 131 L HA 0.174 4.526 4.340 0.021 0.000 0.235 131 L C 1.693 178.558 176.870 -0.007 0.000 1.323 131 L CA -0.334 54.499 54.840 -0.012 0.000 1.159 131 L CB 0.145 42.205 42.059 0.002 0.000 1.523 131 L HN -0.147 nan 8.230 nan 0.000 0.468 132 E N 1.276 121.468 120.200 -0.013 0.000 2.130 132 E HA -0.309 4.054 4.350 0.021 0.000 0.196 132 E C 1.708 178.307 176.600 -0.002 0.000 0.998 132 E CA 1.827 58.222 56.400 -0.008 0.000 0.806 132 E CB 0.090 29.783 29.700 -0.012 0.000 0.738 132 E HN 0.480 nan 8.360 nan 0.000 0.459 133 D N 0.101 120.501 120.400 -0.001 0.000 2.158 133 D HA -0.186 4.466 4.640 0.021 0.000 0.197 133 D C 0.747 177.052 176.300 0.008 0.000 0.995 133 D CA 1.286 55.288 54.000 0.003 0.000 0.846 133 D CB 0.002 40.804 40.800 0.004 0.000 0.941 133 D HN 0.247 nan 8.370 nan 0.000 0.456 134 K N -0.111 120.296 120.400 0.012 0.000 2.498 134 K HA 0.143 4.476 4.320 0.021 0.000 0.207 134 K C 0.419 177.032 176.600 0.022 0.000 1.033 134 K CA -0.471 55.827 56.287 0.019 0.000 1.138 134 K CB 0.826 33.340 32.500 0.024 0.000 0.860 134 K HN -0.024 nan 8.250 nan 0.000 0.490 135 R N 1.683 122.193 120.500 0.016 0.000 2.522 135 R HA -0.042 4.311 4.340 0.021 0.000 0.284 135 R C 0.271 176.582 176.300 0.018 0.000 1.032 135 R CA 0.788 56.899 56.100 0.020 0.000 1.049 135 R CB 0.464 30.770 30.300 0.010 0.000 0.956 135 R HN 0.281 nan 8.270 nan 0.000 0.422 136 Q N 2.303 122.120 119.800 0.027 0.000 2.280 136 Q HA 0.156 4.509 4.340 0.021 0.000 0.244 136 Q C -0.514 175.474 176.000 -0.019 0.000 0.847 136 Q CA 0.056 55.869 55.803 0.017 0.000 0.945 136 Q CB 1.490 30.254 28.738 0.043 0.000 1.115 136 Q HN 0.371 nan 8.270 nan 0.000 0.513 137 V N 2.377 122.273 119.914 -0.030 0.000 2.378 137 V HA 0.223 4.356 4.120 0.021 0.000 0.288 137 V C 0.161 176.172 176.094 -0.138 0.000 1.016 137 V CA -0.753 61.449 62.300 -0.165 0.000 0.840 137 V CB 1.428 33.120 31.823 -0.218 0.000 0.994 137 V HN 0.216 nan 8.190 nan 0.000 0.431 138 S N 3.994 119.587 115.700 -0.179 0.000 2.585 138 S HA 0.280 4.762 4.470 0.021 0.000 0.273 138 S C 1.138 175.661 174.600 -0.128 0.000 1.339 138 S CA -0.496 57.634 58.200 -0.117 0.000 1.028 138 S CB 1.582 64.719 63.200 -0.104 0.000 0.906 138 S HN 0.360 nan 8.310 nan 0.000 0.528 139 V N 1.540 121.433 119.914 -0.036 0.000 2.407 139 V HA -0.129 4.003 4.120 0.021 0.000 0.248 139 V C 2.813 178.867 176.094 -0.066 0.000 1.055 139 V CA 2.373 64.690 62.300 0.029 0.000 1.049 139 V CB -1.297 30.577 31.823 0.085 0.000 0.662 139 V HN 1.030 nan 8.190 nan 0.000 0.455 140 E N 1.380 121.536 120.200 -0.074 0.000 2.058 140 E HA -0.278 4.084 4.350 0.021 0.000 0.194 140 E C 2.197 178.712 176.600 -0.142 0.000 0.997 140 E CA 2.169 58.518 56.400 -0.084 0.000 0.801 140 E CB -0.340 29.322 29.700 -0.063 0.000 0.746 140 E HN 0.829 nan 8.360 nan 0.000 0.450 141 E N -0.189 119.893 120.200 -0.197 0.000 2.106 141 E HA -0.128 4.235 4.350 0.021 0.000 0.192 141 E C 2.099 178.515 176.600 -0.308 0.000 0.984 141 E CA 1.042 57.304 56.400 -0.229 0.000 0.806 141 E CB -0.337 29.205 29.700 -0.262 0.000 0.750 141 E HN 0.271 nan 8.360 nan 0.000 0.458 142 A N 1.871 124.381 122.820 -0.516 0.000 1.898 142 A HA -0.138 4.195 4.320 0.021 0.000 0.216 142 A C 2.136 179.354 177.584 -0.609 0.000 1.181 142 A CA 1.522 53.154 52.037 -0.676 0.000 0.620 142 A CB -0.334 18.031 19.000 -1.059 0.000 0.819 142 A HN 0.133 nan 8.150 nan 0.000 0.442 143 K N -0.520 119.615 120.400 -0.441 0.000 2.057 143 K HA -0.186 4.146 4.320 0.021 0.000 0.207 143 K C 2.035 178.553 176.600 -0.138 0.000 1.049 143 K CA 1.542 57.722 56.287 -0.178 0.000 0.931 143 K CB -0.253 32.232 32.500 -0.025 0.000 0.714 143 K HN 0.540 nan 8.250 nan 0.000 0.440 144 N N 1.398 120.009 118.700 -0.149 0.000 2.120 144 N HA -0.206 4.546 4.740 0.021 0.000 0.188 144 N C 1.769 177.167 175.510 -0.187 0.000 1.024 144 N CA 1.351 54.326 53.050 -0.125 0.000 0.852 144 N CB 0.003 38.427 38.487 -0.105 0.000 1.003 144 N HN 0.082 nan 8.380 nan 0.000 0.424 145 R N -0.193 120.146 120.500 -0.269 0.000 2.075 145 R HA -0.006 4.346 4.340 0.021 0.000 0.232 145 R C 2.010 177.941 176.300 -0.616 0.000 1.126 145 R CA 1.381 57.164 56.100 -0.528 0.000 0.963 145 R CB -0.447 29.482 30.300 -0.619 0.000 0.858 145 R HN 0.279 nan 8.270 nan 0.000 0.435 146 A N 1.259 123.879 122.820 -0.333 0.000 1.902 146 A HA -0.191 4.142 4.320 0.021 0.000 0.217 146 A C 1.687 179.267 177.584 -0.007 0.000 1.181 146 A CA 1.877 53.862 52.037 -0.086 0.000 0.623 146 A CB -0.559 18.489 19.000 0.080 0.000 0.818 146 A HN 0.439 nan 8.150 nan 0.000 0.443 147 D N -0.841 119.536 120.400 -0.038 0.000 2.117 147 D HA -0.172 4.481 4.640 0.021 0.000 0.197 147 D C 2.050 178.357 176.300 0.013 0.000 0.987 147 D CA 1.507 55.508 54.000 0.003 0.000 0.829 147 D CB -0.362 40.431 40.800 -0.011 0.000 0.961 147 D HN 0.643 nan 8.370 nan 0.000 0.460 148 Q N -0.855 118.922 119.800 -0.038 0.000 2.226 148 Q HA -0.138 4.215 4.340 0.021 0.000 0.204 148 Q C 1.362 177.473 176.000 0.186 0.000 0.975 148 Q CA 0.866 56.682 55.803 0.022 0.000 0.866 148 Q CB 0.090 28.801 28.738 -0.044 0.000 0.915 148 Q HN 0.336 nan 8.270 nan 0.000 0.440 149 W N 0.176 121.436 121.300 -0.067 0.000 3.197 149 W HA 0.182 4.855 4.660 0.022 0.000 0.274 149 W C 0.510 176.967 176.519 -0.104 0.000 1.297 149 W CA 0.035 57.307 57.345 -0.121 0.000 1.662 149 W CB -0.574 28.776 29.460 -0.183 0.000 1.106 149 W HN 0.228 nan 8.180 nan 0.000 0.663 150 N N -0.021 118.772 118.700 0.156 0.000 2.754 150 N HA -0.187 4.565 4.740 0.021 0.000 0.248 150 N C -0.822 174.753 175.510 0.108 0.000 1.093 150 N CA 1.118 54.225 53.050 0.095 0.000 0.699 150 N CB -1.217 37.302 38.487 0.054 0.000 1.016 150 N HN -0.032 nan 8.380 nan 0.000 0.552 151 V N -3.340 116.672 119.914 0.164 0.000 3.126 151 V HA 0.740 4.872 4.120 0.021 0.000 0.314 151 V C 0.196 176.419 176.094 0.216 0.000 1.138 151 V CA -1.279 61.148 62.300 0.212 0.000 1.034 151 V CB 2.060 34.087 31.823 0.341 0.000 1.075 151 V HN 0.156 nan 8.190 nan 0.000 0.442 152 N N 0.793 119.624 118.700 0.219 0.000 2.508 152 N HA 0.422 5.175 4.740 0.021 0.000 0.285 152 N C -1.460 174.214 175.510 0.272 0.000 1.144 152 N CA -0.130 53.037 53.050 0.195 0.000 0.978 152 N CB 1.644 40.206 38.487 0.125 0.000 1.180 152 N HN 0.926 nan 8.380 nan 0.000 0.484 153 Y N 0.679 121.039 120.300 0.100 0.000 2.364 153 Y HA 0.524 5.086 4.550 0.020 0.000 0.340 153 Y C -1.132 174.801 175.900 0.056 0.000 0.975 153 Y CA -0.760 57.403 58.100 0.106 0.000 1.089 153 Y CB 0.969 39.493 38.460 0.108 0.000 1.192 153 Y HN 0.178 nan 8.280 nan 0.000 0.454 154 V N 5.795 125.377 119.914 -0.553 0.000 2.760 154 V HA 0.352 4.485 4.120 0.021 0.000 0.309 154 V C -0.964 174.704 176.094 -0.710 0.000 1.077 154 V CA -1.152 60.823 62.300 -0.541 0.000 0.910 154 V CB 2.015 33.688 31.823 -0.251 0.000 1.008 154 V HN 0.741 nan 8.190 nan 0.000 0.424 155 E N 2.464 122.313 120.200 -0.584 0.000 2.197 155 E HA 0.626 4.989 4.350 0.021 0.000 0.281 155 E C -0.405 176.041 176.600 -0.257 0.000 0.995 155 E CA -0.371 55.779 56.400 -0.416 0.000 0.808 155 E CB 2.172 31.698 29.700 -0.289 0.000 1.093 155 E HN 0.863 nan 8.360 nan 0.000 0.394 156 T N -1.041 113.379 114.554 -0.224 0.000 2.907 156 T HA 0.546 4.908 4.350 0.021 0.000 0.290 156 T C -0.374 174.243 174.700 -0.139 0.000 1.066 156 T CA -0.951 61.053 62.100 -0.160 0.000 1.012 156 T CB 1.838 70.619 68.868 -0.146 0.000 1.184 156 T HN 0.220 nan 8.240 nan 0.000 0.522 157 S N -0.458 115.171 115.700 -0.118 0.000 2.775 157 S HA 0.576 5.059 4.470 0.021 0.000 0.277 157 S C 0.981 175.493 174.600 -0.148 0.000 1.156 157 S CA -0.190 57.927 58.200 -0.138 0.000 1.081 157 S CB 0.504 63.614 63.200 -0.150 0.000 1.054 157 S HN 1.121 nan 8.310 nan 0.000 0.482 158 A N 4.687 127.428 122.820 -0.132 0.000 2.067 158 A HA 0.016 4.348 4.320 0.021 0.000 0.219 158 A C 1.955 179.313 177.584 -0.377 0.000 1.158 158 A CA 1.408 53.393 52.037 -0.086 0.000 0.661 158 A CB -0.294 18.762 19.000 0.094 0.000 0.801 158 A HN 0.794 nan 8.150 nan 0.000 0.452 159 K N -0.266 119.687 120.400 -0.745 0.000 2.021 159 K HA -0.108 4.225 4.320 0.021 0.000 0.205 159 K C 1.964 178.228 176.600 -0.559 0.000 1.047 159 K CA 1.806 57.317 56.287 -1.294 0.000 0.943 159 K CB -0.220 31.634 32.500 -1.076 0.000 0.725 159 K HN 0.519 nan 8.250 nan 0.000 0.439 160 T N -2.083 112.275 114.554 -0.326 0.000 3.081 160 T HA 0.176 4.538 4.350 0.021 0.000 0.250 160 T C 0.495 175.121 174.700 -0.123 0.000 1.100 160 T CA 0.014 62.005 62.100 -0.182 0.000 1.038 160 T CB -0.041 68.745 68.868 -0.136 0.000 0.962 160 T HN 0.381 nan 8.240 nan 0.000 0.516 161 R N -0.337 120.090 120.500 -0.122 0.000 3.892 161 R HA -0.108 4.245 4.340 0.021 0.000 0.441 161 R C 0.426 176.699 176.300 -0.045 0.000 1.052 161 R CA 0.425 56.491 56.100 -0.057 0.000 1.190 161 R CB -2.672 27.607 30.300 -0.035 0.000 1.808 161 R HN 0.620 nan 8.270 nan 0.000 0.538 162 A N 2.050 124.828 122.820 -0.070 0.000 2.545 162 A HA 0.214 4.547 4.320 0.021 0.000 0.253 162 A C 1.036 178.585 177.584 -0.059 0.000 1.074 162 A CA 0.733 52.731 52.037 -0.065 0.000 0.760 162 A CB 0.048 19.000 19.000 -0.081 0.000 1.005 162 A HN 0.443 nan 8.150 nan 0.000 0.506 163 N N 0.858 119.531 118.700 -0.045 0.000 2.732 163 N HA -0.189 4.563 4.740 0.021 0.000 0.250 163 N C 0.933 176.445 175.510 0.002 0.000 1.097 163 N CA 1.158 54.184 53.050 -0.039 0.000 0.812 163 N CB -1.640 36.796 38.487 -0.084 0.000 1.148 163 N HN 0.471 nan 8.380 nan 0.000 0.572 164 V N 0.559 120.504 119.914 0.051 0.000 2.270 164 V HA -0.205 3.928 4.120 0.021 0.000 0.245 164 V C 1.926 178.219 176.094 0.332 0.000 1.043 164 V CA 2.152 64.549 62.300 0.161 0.000 1.014 164 V CB -0.204 31.725 31.823 0.176 0.000 0.645 164 V HN 0.253 nan 8.190 nan 0.000 0.447 165 D N -0.214 120.374 120.400 0.312 0.000 2.144 165 D HA -0.179 4.473 4.640 0.021 0.000 0.199 165 D C 2.123 178.651 176.300 0.379 0.000 0.984 165 D CA 1.316 55.597 54.000 0.468 0.000 0.834 165 D CB -0.213 40.699 40.800 0.186 0.000 0.955 165 D HN 0.437 nan 8.370 nan 0.000 0.465 166 K N 1.113 121.605 120.400 0.153 0.000 2.044 166 K HA -0.173 4.159 4.320 0.021 0.000 0.210 166 K C 2.148 178.798 176.600 0.084 0.000 1.049 166 K CA 1.844 58.186 56.287 0.091 0.000 0.927 166 K CB -0.036 32.468 32.500 0.007 0.000 0.713 166 K HN 0.131 nan 8.250 nan 0.000 0.443 167 V N -1.412 118.495 119.914 -0.012 0.000 2.407 167 V HA -0.176 3.957 4.120 0.021 0.000 0.248 167 V C 2.041 177.980 176.094 -0.258 0.000 1.055 167 V CA 1.466 63.659 62.300 -0.179 0.000 1.049 167 V CB -0.994 30.625 31.823 -0.339 0.000 0.662 167 V HN 0.147 nan 8.190 nan 0.000 0.455 168 F N 0.127 119.992 119.950 -0.142 0.000 2.146 168 F HA 0.129 4.666 4.527 0.015 0.000 0.298 168 F C 2.146 177.837 175.800 -0.181 0.000 1.096 168 F CA 1.835 59.635 58.000 -0.333 0.000 1.275 168 F CB -0.693 37.758 39.000 -0.915 0.000 1.008 168 F HN 0.076 nan 8.300 nan 0.000 0.480 169 F N 0.383 120.380 119.950 0.078 0.000 2.163 169 F HA -0.168 4.377 4.527 0.031 0.000 0.297 169 F C 2.137 177.949 175.800 0.020 0.000 1.094 169 F CA 1.096 59.143 58.000 0.079 0.000 1.290 169 F CB -0.458 38.605 39.000 0.106 0.000 1.017 169 F HN -0.126 nan 8.300 nan 0.000 0.483 170 D N 0.083 120.579 120.400 0.159 0.000 2.144 170 D HA -0.160 4.492 4.640 0.021 0.000 0.199 170 D C 2.132 178.432 176.300 0.001 0.000 0.984 170 D CA 0.894 54.933 54.000 0.065 0.000 0.834 170 D CB -0.498 40.320 40.800 0.029 0.000 0.955 170 D HN 0.138 nan 8.370 nan 0.000 0.465 171 L N 0.070 121.260 121.223 -0.055 0.000 2.093 171 L HA -0.033 4.319 4.340 0.021 0.000 0.208 171 L C 2.107 178.905 176.870 -0.120 0.000 1.085 171 L CA 1.401 56.182 54.840 -0.097 0.000 0.755 171 L CB -0.364 41.590 42.059 -0.175 0.000 0.904 171 L HN -0.004 nan 8.230 nan 0.000 0.435 172 M N -1.166 118.359 119.600 -0.124 0.000 2.159 172 M HA -0.197 4.295 4.480 0.021 0.000 0.263 172 M C 2.326 178.498 176.300 -0.215 0.000 1.063 172 M CA 1.523 56.700 55.300 -0.204 0.000 1.110 172 M CB -0.353 32.200 32.600 -0.078 0.000 1.374 172 M HN 0.223 nan 8.290 nan 0.000 0.411 173 R N 0.104 120.562 120.500 -0.070 0.000 2.115 173 R HA -0.120 4.232 4.340 0.021 0.000 0.230 173 R C 1.891 178.158 176.300 -0.056 0.000 1.111 173 R CA 1.157 57.239 56.100 -0.031 0.000 0.976 173 R CB -0.283 30.037 30.300 0.033 0.000 0.870 173 R HN 0.540 nan 8.270 nan 0.000 0.445 174 E N 0.557 120.722 120.200 -0.059 0.000 2.107 174 E HA -0.123 4.239 4.350 0.021 0.000 0.191 174 E C 2.016 178.570 176.600 -0.077 0.000 0.982 174 E CA 0.847 57.224 56.400 -0.040 0.000 0.809 174 E CB -0.023 29.674 29.700 -0.006 0.000 0.756 174 E HN 0.324 nan 8.360 nan 0.000 0.459 175 I N 0.865 121.338 120.570 -0.162 0.000 2.252 175 I HA -0.252 3.931 4.170 0.021 0.000 0.245 175 I C 2.724 178.717 176.117 -0.207 0.000 1.102 175 I CA 0.922 62.096 61.300 -0.211 0.000 1.385 175 I CB -0.205 37.573 38.000 -0.369 0.000 1.064 175 I HN 0.012 nan 8.210 nan 0.000 0.414 176 R N 1.315 121.661 120.500 -0.256 0.000 2.120 176 R HA -0.131 4.221 4.340 0.021 0.000 0.234 176 R C 2.028 178.307 176.300 -0.035 0.000 1.123 176 R CA 1.485 57.519 56.100 -0.111 0.000 0.975 176 R CB -0.105 30.165 30.300 -0.050 0.000 0.866 176 R HN 0.355 nan 8.270 nan 0.000 0.446 177 A N 0.676 123.474 122.820 -0.036 0.000 2.251 177 A HA 0.118 4.450 4.320 0.021 0.000 0.209 177 A C 0.632 178.214 177.584 -0.003 0.000 1.187 177 A CA -0.214 51.818 52.037 -0.008 0.000 0.823 177 A CB -0.139 18.860 19.000 -0.001 0.000 0.846 177 A HN 0.222 nan 8.150 nan 0.000 0.486 178 R N 0.000 120.493 120.500 -0.011 0.000 2.786 178 R HA 0.000 4.352 4.340 0.021 0.000 0.208 178 R CA 0.000 56.101 56.100 0.002 0.000 0.921 178 R CB 0.000 30.300 30.300 0.000 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535