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 2w2v_1_B DATA FIRST_RESID 2 DATA SEQUENCE QAIKCVVVGD VAVGKTCLLI SYTTNAFPGX XIPTVFDNYS ANVMVDSKPV DATA SEQUENCE NLGLWDTAGQ EDYDRLRPLS YPQTDVFLIC FSLVSPASYE NVRAKWFPEV DATA SEQUENCE RHHCPSTPII LVGTKLDLRD DKDTIEKLXX XKLAPITYPQ GLALAKEIDS DATA SEQUENCE VKYLECSALT QRGLKTVFDE AIRAV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.007 176.000 0.012 0.000 1.003 2 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 2 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 3 A N 2.566 125.392 122.820 0.011 0.000 2.276 3 A HA 0.865 5.122 4.320 -0.104 0.000 0.300 3 A C -0.170 177.421 177.584 0.011 0.000 1.235 3 A CA -0.322 51.721 52.037 0.010 0.000 0.867 3 A CB 0.098 19.102 19.000 0.006 0.000 1.137 3 A HN 0.937 nan 8.150 nan 0.000 0.527 4 I N 2.286 122.864 120.570 0.013 0.000 2.433 4 I HA 0.331 4.439 4.170 -0.104 0.000 0.292 4 I C 0.135 176.254 176.117 0.004 0.000 1.001 4 I CA -0.546 60.761 61.300 0.012 0.000 1.119 4 I CB 2.067 40.081 38.000 0.024 0.000 1.289 4 I HN 0.675 nan 8.210 nan 0.000 0.438 5 K N 5.992 126.383 120.400 -0.016 0.000 2.240 5 K HA 0.468 4.725 4.320 -0.104 0.000 0.271 5 K C -1.330 175.220 176.600 -0.084 0.000 1.018 5 K CA -0.382 55.881 56.287 -0.040 0.000 0.874 5 K CB 1.445 33.916 32.500 -0.049 0.000 1.098 5 K HN 0.725 nan 8.250 nan 0.000 0.458 6 C N 5.391 124.651 119.300 -0.067 0.000 2.340 6 C HA 0.572 4.969 4.460 -0.104 0.000 0.323 6 C C -0.878 174.039 174.990 -0.123 0.000 1.260 6 C CA -0.480 58.480 59.018 -0.097 0.000 1.464 6 C CB 0.296 28.058 27.740 0.037 0.000 2.156 6 C HN 0.616 nan 8.230 nan 0.000 0.476 7 V N 6.827 126.553 119.914 -0.314 0.000 2.435 7 V HA 0.511 4.568 4.120 -0.104 0.000 0.290 7 V C -0.094 175.966 176.094 -0.058 0.000 1.030 7 V CA -0.385 61.788 62.300 -0.212 0.000 0.881 7 V CB 1.785 33.397 31.823 -0.351 0.000 0.983 7 V HN 0.724 nan 8.190 nan 0.000 0.445 8 V N 5.919 125.862 119.914 0.048 0.000 2.370 8 V HA 0.627 4.684 4.120 -0.104 0.000 0.283 8 V C -0.007 176.104 176.094 0.028 0.000 1.023 8 V CA -0.380 61.950 62.300 0.051 0.000 0.857 8 V CB 1.549 33.411 31.823 0.066 0.000 0.985 8 V HN 0.763 nan 8.190 nan 0.000 0.443 9 V N 1.890 121.775 119.914 -0.049 0.000 3.126 9 V HA 1.168 5.225 4.120 -0.104 0.000 0.314 9 V C 0.041 175.761 176.094 -0.623 0.000 1.138 9 V CA -0.148 61.978 62.300 -0.290 0.000 1.034 9 V CB 1.655 33.373 31.823 -0.174 0.000 1.075 9 V HN 1.563 nan 8.190 nan 0.000 0.442 10 G N 0.390 108.355 108.800 -1.393 0.000 2.333 10 G HA2 0.270 4.167 3.960 -0.104 0.000 0.330 10 G HA3 0.270 4.167 3.960 -0.104 0.000 0.330 10 G C -1.510 172.995 174.900 -0.659 0.000 1.465 10 G CA -0.535 43.772 45.100 -1.322 0.000 0.996 10 G HN 1.010 nan 8.290 nan 0.000 0.655 11 D N -0.646 119.785 120.400 0.053 0.000 2.474 11 D HA 0.274 4.852 4.640 -0.104 0.000 0.232 11 D C 1.264 177.680 176.300 0.193 0.000 1.177 11 D CA 0.140 54.365 54.000 0.375 0.000 0.876 11 D CB 0.864 41.890 40.800 0.376 0.000 1.208 11 D HN 0.413 nan 8.370 nan 0.000 0.464 12 V N 1.193 121.247 119.914 0.232 0.000 2.673 12 V HA 0.274 4.331 4.120 -0.104 0.000 0.303 12 V C 1.117 177.299 176.094 0.146 0.000 1.046 12 V CA 0.795 63.203 62.300 0.181 0.000 1.126 12 V CB 0.384 32.322 31.823 0.192 0.000 0.934 12 V HN 0.852 nan 8.190 nan 0.000 0.487 13 A N 3.027 125.919 122.820 0.120 0.000 3.031 13 A HA -0.126 4.132 4.320 -0.104 0.000 0.244 13 A C 0.984 178.627 177.584 0.097 0.000 1.341 13 A CA 0.871 52.969 52.037 0.102 0.000 0.943 13 A CB -2.171 16.889 19.000 0.101 0.000 1.122 13 A HN 1.961 nan 8.150 nan 0.000 0.760 14 V N -3.436 116.530 119.914 0.087 0.000 3.541 14 V HA 0.556 4.614 4.120 -0.104 0.000 0.267 14 V C 1.737 177.859 176.094 0.047 0.000 1.213 14 V CA 1.125 63.467 62.300 0.069 0.000 1.149 14 V CB -0.204 31.653 31.823 0.056 0.000 0.822 14 V HN 2.504 nan 8.190 nan 0.000 0.462 15 G N 0.670 109.507 108.800 0.062 0.000 2.167 15 G HA2 -0.214 3.684 3.960 -0.104 0.000 0.194 15 G HA3 -0.214 3.684 3.960 -0.104 0.000 0.194 15 G C 0.520 175.457 174.900 0.062 0.000 1.027 15 G CA 0.361 45.506 45.100 0.076 0.000 0.717 15 G HN 0.479 nan 8.290 nan 0.000 0.501 16 K N -0.590 119.840 120.400 0.051 0.000 2.026 16 K HA -0.053 4.204 4.320 -0.104 0.000 0.208 16 K C 2.567 179.217 176.600 0.084 0.000 1.048 16 K CA 1.838 58.157 56.287 0.054 0.000 0.929 16 K CB -0.206 32.322 32.500 0.047 0.000 0.713 16 K HN 0.341 nan 8.250 nan 0.000 0.439 17 T N 0.906 115.508 114.554 0.079 0.000 2.770 17 T HA -0.126 4.162 4.350 -0.104 0.000 0.263 17 T C 2.174 176.879 174.700 0.008 0.000 1.039 17 T CA 1.055 63.193 62.100 0.064 0.000 1.142 17 T CB -0.371 68.521 68.868 0.040 0.000 0.868 17 T HN 0.274 nan 8.240 nan 0.000 0.435 18 C N 1.425 120.732 119.300 0.012 0.000 2.401 18 C HA -0.059 4.338 4.460 -0.104 0.000 0.276 18 C C 2.636 177.690 174.990 0.106 0.000 1.233 18 C CA 0.587 59.616 59.018 0.018 0.000 1.753 18 C CB -1.450 26.355 27.740 0.109 0.000 2.029 18 C HN 0.562 nan 8.230 nan 0.000 0.478 19 L N 1.058 122.353 121.223 0.120 0.000 1.971 19 L HA -0.159 4.118 4.340 -0.104 0.000 0.215 19 L C 2.290 179.256 176.870 0.160 0.000 1.072 19 L CA 2.083 57.010 54.840 0.144 0.000 0.758 19 L CB -1.084 41.042 42.059 0.111 0.000 0.889 19 L HN 0.326 nan 8.230 nan 0.000 0.433 20 L N -0.903 120.377 121.223 0.095 0.000 2.083 20 L HA -0.216 4.061 4.340 -0.104 0.000 0.209 20 L C 2.592 179.310 176.870 -0.254 0.000 1.083 20 L CA 1.474 56.302 54.840 -0.020 0.000 0.752 20 L CB -0.446 41.589 42.059 -0.039 0.000 0.899 20 L HN 0.368 nan 8.230 nan 0.000 0.433 21 I N -1.439 118.971 120.570 -0.267 0.000 2.406 21 I HA -0.221 3.886 4.170 -0.104 0.000 0.249 21 I C 2.751 178.790 176.117 -0.129 0.000 1.122 21 I CA 0.940 62.057 61.300 -0.305 0.000 1.431 21 I CB -0.149 37.706 38.000 -0.243 0.000 1.087 21 I HN 0.178 nan 8.210 nan 0.000 0.424 22 S N 0.195 115.897 115.700 0.003 0.000 2.399 22 S HA -0.239 4.168 4.470 -0.104 0.000 0.231 22 S C 2.120 176.769 174.600 0.081 0.000 1.022 22 S CA 1.285 59.536 58.200 0.086 0.000 0.983 22 S CB -0.290 63.030 63.200 0.199 0.000 0.803 22 S HN 0.495 nan 8.310 nan 0.000 0.480 23 Y N 2.525 122.790 120.300 -0.058 0.000 2.176 23 Y HA -0.031 4.457 4.550 -0.103 0.000 0.291 23 Y C 2.717 178.514 175.900 -0.171 0.000 1.122 23 Y CA 2.202 60.242 58.100 -0.099 0.000 1.128 23 Y CB -1.108 37.241 38.460 -0.184 0.000 1.005 23 Y HN 0.432 nan 8.280 nan 0.000 0.509 24 T N -3.464 110.854 114.554 -0.393 0.000 3.023 24 T HA -0.061 4.226 4.350 -0.104 0.000 0.266 24 T C 1.333 175.854 174.700 -0.299 0.000 1.093 24 T CA 1.368 63.191 62.100 -0.462 0.000 1.129 24 T CB -0.764 67.911 68.868 -0.322 0.000 0.899 24 T HN 0.474 nan 8.240 nan 0.000 0.491 25 T N -1.954 112.474 114.554 -0.211 0.000 3.209 25 T HA 0.267 4.554 4.350 -0.104 0.000 0.295 25 T C 0.239 174.883 174.700 -0.093 0.000 0.977 25 T CA -0.328 61.689 62.100 -0.138 0.000 0.922 25 T CB -0.671 68.131 68.868 -0.109 0.000 1.152 25 T HN 0.270 nan 8.240 nan 0.000 0.527 26 N N 1.195 119.843 118.700 -0.088 0.000 2.710 26 N HA -0.119 4.558 4.740 -0.104 0.000 0.249 26 N C -0.295 175.216 175.510 0.002 0.000 1.059 26 N CA 0.986 54.016 53.050 -0.032 0.000 0.720 26 N CB -1.397 37.066 38.487 -0.040 0.000 0.983 26 N HN 0.982 nan 8.380 nan 0.000 0.544 27 A N -0.142 122.684 122.820 0.010 0.000 2.427 27 A HA 0.659 4.917 4.320 -0.104 0.000 0.298 27 A C -1.177 176.459 177.584 0.086 0.000 1.036 27 A CA -0.659 51.401 52.037 0.038 0.000 0.701 27 A CB 0.934 19.930 19.000 -0.006 0.000 1.250 27 A HN 0.213 nan 8.150 nan 0.000 0.412 28 F N 4.657 124.592 119.950 -0.024 0.000 2.371 28 F HA 0.572 5.039 4.527 -0.101 0.000 0.363 28 F C -1.537 174.251 175.800 -0.019 0.000 1.122 28 F CA -1.783 56.206 58.000 -0.019 0.000 1.129 28 F CB 1.354 40.347 39.000 -0.011 0.000 1.173 28 F HN 0.493 nan 8.300 nan 0.000 0.489 29 P HA 0.142 nan 4.420 nan 0.000 0.212 29 P C 0.550 177.488 177.300 -0.604 0.000 1.180 29 P CA 1.350 64.160 63.100 -0.483 0.000 0.906 29 P CB -0.537 30.927 31.700 -0.392 0.000 0.782 34 P HA 0.203 nan 4.420 nan 0.000 0.268 34 P C 0.808 178.020 177.300 -0.148 0.000 1.204 34 P CA -0.180 62.869 63.100 -0.085 0.000 0.768 34 P CB 0.609 32.288 31.700 -0.034 0.000 0.842 35 T N -2.181 112.268 114.554 -0.174 0.000 3.037 35 T HA 0.075 4.363 4.350 -0.104 0.000 0.251 35 T C 0.629 175.074 174.700 -0.426 0.000 1.079 35 T CA -0.086 61.845 62.100 -0.282 0.000 1.067 35 T CB -0.126 68.633 68.868 -0.180 0.000 0.948 35 T HN 0.112 nan 8.240 nan 0.000 0.496 36 V N 3.606 123.365 119.914 -0.258 0.000 2.397 36 V HA 0.264 4.321 4.120 -0.104 0.000 0.262 36 V C -0.110 175.861 176.094 -0.205 0.000 1.047 36 V CA -0.962 61.220 62.300 -0.197 0.000 1.003 36 V CB -1.386 30.387 31.823 -0.084 0.000 1.037 36 V HN 0.405 nan 8.190 nan 0.000 0.480 37 F N 3.965 123.886 119.950 -0.048 0.000 2.569 37 F HA 0.101 4.565 4.527 -0.105 0.000 0.395 37 F C 0.846 176.584 175.800 -0.103 0.000 1.028 37 F CA 0.792 58.754 58.000 -0.064 0.000 1.158 37 F CB -0.001 38.938 39.000 -0.102 0.000 1.023 37 F HN 0.491 nan 8.300 nan 0.000 0.547 38 D N 2.075 122.474 120.400 -0.003 0.000 2.687 38 D HA 0.342 4.919 4.640 -0.104 0.000 0.264 38 D C -1.096 174.984 176.300 -0.368 0.000 1.091 38 D CA -0.595 53.268 54.000 -0.229 0.000 1.123 38 D CB 1.633 42.200 40.800 -0.387 0.000 1.407 38 D HN 0.506 nan 8.370 nan 0.000 0.591 39 N N -0.187 118.182 118.700 -0.551 0.000 2.262 39 N HA 0.361 5.039 4.740 -0.104 0.000 0.295 39 N C -1.406 173.689 175.510 -0.692 0.000 1.161 39 N CA -0.321 52.448 53.050 -0.469 0.000 0.767 39 N CB 1.620 39.996 38.487 -0.184 0.000 1.499 39 N HN 0.333 nan 8.380 nan 0.000 0.476 40 Y N -0.571 119.723 120.300 -0.009 0.000 2.698 40 Y HA 0.703 5.191 4.550 -0.104 0.000 0.332 40 Y C 0.101 175.980 175.900 -0.034 0.000 1.119 40 Y CA -0.829 57.255 58.100 -0.027 0.000 1.109 40 Y CB 1.882 40.321 38.460 -0.034 0.000 1.308 40 Y HN 0.539 nan 8.280 nan 0.000 0.499 41 S N -0.372 115.405 115.700 0.127 0.000 2.570 41 S HA 0.895 5.303 4.470 -0.104 0.000 0.270 41 S C -1.650 172.940 174.600 -0.016 0.000 1.149 41 S CA -0.698 57.526 58.200 0.039 0.000 0.837 41 S CB 2.065 65.274 63.200 0.016 0.000 1.124 41 S HN 0.877 nan 8.310 nan 0.000 0.465 42 A N 1.667 124.465 122.820 -0.036 0.000 2.540 42 A HA 0.703 4.960 4.320 -0.104 0.000 0.297 42 A C -1.559 175.995 177.584 -0.050 0.000 1.056 42 A CA -0.880 51.104 52.037 -0.089 0.000 0.700 42 A CB 0.949 19.837 19.000 -0.186 0.000 1.280 42 A HN 0.775 nan 8.150 nan 0.000 0.398 43 N N 0.561 119.226 118.700 -0.058 0.000 2.485 43 N HA 0.523 5.200 4.740 -0.104 0.000 0.243 43 N C -1.061 174.431 175.510 -0.029 0.000 0.987 43 N CA -0.212 52.819 53.050 -0.032 0.000 0.940 43 N CB 1.710 40.179 38.487 -0.030 0.000 1.122 43 N HN 0.374 nan 8.380 nan 0.000 0.509 44 V N 1.652 121.567 119.914 0.001 0.000 2.656 44 V HA 0.646 4.704 4.120 -0.104 0.000 0.307 44 V C 0.272 176.384 176.094 0.029 0.000 1.051 44 V CA -0.911 61.401 62.300 0.021 0.000 0.893 44 V CB 1.556 33.422 31.823 0.071 0.000 0.999 44 V HN 0.632 nan 8.190 nan 0.000 0.426 45 M N 4.695 124.310 119.600 0.025 0.000 2.261 45 M HA 0.684 5.102 4.480 -0.104 0.000 0.349 45 M C -0.675 175.645 176.300 0.033 0.000 1.305 45 M CA -0.149 55.166 55.300 0.024 0.000 1.240 45 M CB 0.455 33.063 32.600 0.015 0.000 1.394 45 M HN 0.520 nan 8.290 nan 0.000 0.438 46 V N 4.618 124.555 119.914 0.038 0.000 2.394 46 V HA 0.507 4.564 4.120 -0.104 0.000 0.282 46 V C 0.377 176.488 176.094 0.029 0.000 1.031 46 V CA -0.205 62.119 62.300 0.040 0.000 0.881 46 V CB 0.720 32.573 31.823 0.049 0.000 0.982 46 V HN 1.156 nan 8.190 nan 0.000 0.451 47 D N 3.665 124.080 120.400 0.026 0.000 3.685 47 D HA -0.220 4.357 4.640 -0.104 0.000 0.152 47 D C 0.773 177.083 176.300 0.017 0.000 0.966 47 D CA 1.733 55.745 54.000 0.020 0.000 1.085 47 D CB -0.793 40.019 40.800 0.020 0.000 0.521 47 D HN 0.649 nan 8.370 nan 0.000 0.543 48 S N 1.120 116.829 115.700 0.015 0.000 2.457 48 S HA 0.566 4.974 4.470 -0.104 0.000 0.237 48 S C 0.219 174.827 174.600 0.013 0.000 1.213 48 S CA 0.292 58.500 58.200 0.013 0.000 1.218 48 S CB 0.665 63.871 63.200 0.011 0.000 0.922 48 S HN 0.658 nan 8.310 nan 0.000 0.488 49 K N 1.641 122.051 120.400 0.015 0.000 2.525 49 K HA 0.728 4.985 4.320 -0.104 0.000 0.254 49 K C -3.646 172.963 176.600 0.016 0.000 0.934 49 K CA -2.047 54.249 56.287 0.015 0.000 0.802 49 K CB 0.201 32.711 32.500 0.017 0.000 1.295 49 K HN 0.008 nan 8.250 nan 0.000 0.433 50 P HA 0.498 nan 4.420 nan 0.000 0.282 50 P C -0.916 176.392 177.300 0.015 0.000 1.262 50 P CA -0.505 62.602 63.100 0.012 0.000 0.773 50 P CB 1.212 32.916 31.700 0.007 0.000 0.879 51 V N 3.783 123.707 119.914 0.018 0.000 2.577 51 V HA 0.328 4.386 4.120 -0.104 0.000 0.303 51 V C -0.047 176.058 176.094 0.019 0.000 1.042 51 V CA -0.681 61.632 62.300 0.022 0.000 0.872 51 V CB 2.034 33.877 31.823 0.035 0.000 0.998 51 V HN 0.544 nan 8.190 nan 0.000 0.423 52 N N 4.105 122.814 118.700 0.015 0.000 2.439 52 N HA 0.345 5.023 4.740 -0.104 0.000 0.249 52 N C -1.232 174.289 175.510 0.018 0.000 1.003 52 N CA -0.590 52.466 53.050 0.010 0.000 0.942 52 N CB 1.330 39.820 38.487 0.004 0.000 1.115 52 N HN 0.538 nan 8.380 nan 0.000 0.505 53 L N 4.204 125.441 121.223 0.024 0.000 2.255 53 L HA 0.468 4.745 4.340 -0.104 0.000 0.289 53 L C 0.349 177.238 176.870 0.031 0.000 1.046 53 L CA -0.354 54.509 54.840 0.038 0.000 0.816 53 L CB 0.733 42.832 42.059 0.066 0.000 1.197 53 L HN 0.513 nan 8.230 nan 0.000 0.427 54 G N 6.463 115.280 108.800 0.027 0.000 2.351 54 G HA2 0.474 4.371 3.960 -0.104 0.000 0.287 54 G HA3 0.474 4.371 3.960 -0.104 0.000 0.287 54 G C -0.746 174.179 174.900 0.043 0.000 1.159 54 G CA -0.470 44.645 45.100 0.025 0.000 0.929 54 G HN 0.583 nan 8.290 nan 0.000 0.435 55 L N 2.486 123.755 121.223 0.076 0.000 2.294 55 L HA 0.487 4.764 4.340 -0.104 0.000 0.283 55 L C 0.173 177.120 176.870 0.128 0.000 1.015 55 L CA -0.777 54.139 54.840 0.127 0.000 0.831 55 L CB 1.102 43.264 42.059 0.173 0.000 1.217 55 L HN 0.726 nan 8.230 nan 0.000 0.420 56 W N 2.318 123.666 121.300 0.080 0.000 2.329 56 W HA 0.484 5.081 4.660 -0.104 0.000 0.312 56 W C -0.372 176.203 176.519 0.094 0.000 1.054 56 W CA -1.011 56.364 57.345 0.051 0.000 1.245 56 W CB 0.733 30.201 29.460 0.014 0.000 1.255 56 W HN 0.505 nan 8.180 nan 0.000 0.436 57 D N 1.594 122.064 120.400 0.116 0.000 2.383 57 D HA 0.564 5.142 4.640 -0.104 0.000 0.248 57 D C 0.759 177.125 176.300 0.111 0.000 1.170 57 D CA 1.016 55.112 54.000 0.160 0.000 0.977 57 D CB 1.825 42.769 40.800 0.239 0.000 1.120 57 D HN 0.559 nan 8.370 nan 0.000 0.481 58 T N -2.462 112.159 114.554 0.113 0.000 2.864 58 T HA 0.734 5.021 4.350 -0.104 0.000 0.299 58 T C -1.035 173.587 174.700 -0.130 0.000 1.166 58 T CA -1.041 61.046 62.100 -0.022 0.000 1.007 58 T CB 1.309 70.193 68.868 0.026 0.000 1.219 58 T HN 0.315 nan 8.240 nan 0.000 0.506 59 A N 0.460 122.975 122.820 -0.509 0.000 2.280 59 A HA 0.689 4.946 4.320 -0.104 0.000 0.320 59 A C 1.277 178.794 177.584 -0.111 0.000 1.366 59 A CA -0.300 51.325 52.037 -0.686 0.000 0.938 59 A CB -0.133 18.008 19.000 -1.431 0.000 1.157 59 A HN 1.275 nan 8.150 nan 0.000 0.536 60 G N 1.547 110.405 108.800 0.097 0.000 2.813 60 G HA2 0.141 4.039 3.960 -0.104 0.000 0.209 60 G HA3 0.141 4.039 3.960 -0.104 0.000 0.209 60 G C 0.623 175.741 174.900 0.364 0.000 1.150 60 G CA 0.093 45.390 45.100 0.328 0.000 0.785 60 G HN 0.717 nan 8.290 nan 0.000 0.535 61 Q N -0.144 119.796 119.800 0.234 0.000 2.428 61 Q HA 0.188 4.465 4.340 -0.104 0.000 0.276 61 Q C 1.310 177.416 176.000 0.178 0.000 1.059 61 Q CA 0.159 56.085 55.803 0.206 0.000 0.923 61 Q CB 0.955 29.810 28.738 0.194 0.000 1.283 61 Q HN 0.440 nan 8.270 nan 0.000 0.447 62 E N 1.175 121.447 120.200 0.122 0.000 2.153 62 E HA -0.253 4.034 4.350 -0.104 0.000 0.194 62 E C 0.441 177.070 176.600 0.048 0.000 0.988 62 E CA 1.100 57.539 56.400 0.065 0.000 0.811 62 E CB 0.231 29.951 29.700 0.033 0.000 0.746 62 E HN 0.613 nan 8.360 nan 0.000 0.466 63 D N -0.545 119.889 120.400 0.056 0.000 2.265 63 D HA -0.163 4.414 4.640 -0.104 0.000 0.208 63 D C 0.390 176.626 176.300 -0.105 0.000 0.977 63 D CA 0.994 54.984 54.000 -0.016 0.000 0.871 63 D CB -0.018 40.784 40.800 0.003 0.000 0.925 63 D HN 0.353 nan 8.370 nan 0.000 0.485 64 Y N 0.443 120.736 120.300 -0.012 0.000 2.658 64 Y HA 0.071 4.558 4.550 -0.104 0.000 0.276 64 Y C 1.271 177.155 175.900 -0.028 0.000 1.167 64 Y CA -0.489 57.586 58.100 -0.042 0.000 1.230 64 Y CB 0.598 38.998 38.460 -0.100 0.000 1.144 64 Y HN -0.227 nan 8.280 nan 0.000 0.529 65 D N 0.113 120.559 120.400 0.076 0.000 2.158 65 D HA -0.170 4.407 4.640 -0.104 0.000 0.197 65 D C 1.952 178.280 176.300 0.046 0.000 0.995 65 D CA 1.275 55.309 54.000 0.057 0.000 0.846 65 D CB 0.363 41.169 40.800 0.010 0.000 0.941 65 D HN 0.294 nan 8.370 nan 0.000 0.456 66 R N -0.263 120.243 120.500 0.011 0.000 2.062 66 R HA 0.020 4.297 4.340 -0.104 0.000 0.226 66 R C 2.201 178.506 176.300 0.008 0.000 1.125 66 R CA 0.378 56.481 56.100 0.004 0.000 0.966 66 R CB -0.749 29.531 30.300 -0.033 0.000 0.861 66 R HN 0.215 nan 8.270 nan 0.000 0.433 67 L N 0.627 121.886 121.223 0.060 0.000 2.249 67 L HA 0.149 4.426 4.340 -0.104 0.000 0.207 67 L C 2.520 179.399 176.870 0.015 0.000 1.090 67 L CA 0.974 55.878 54.840 0.106 0.000 0.802 67 L CB -0.742 41.499 42.059 0.304 0.000 0.947 67 L HN 0.085 nan 8.230 nan 0.000 0.453 68 R N 0.587 121.105 120.500 0.030 0.000 2.113 68 R HA -0.196 4.081 4.340 -0.104 0.000 0.244 68 R C -0.689 175.301 176.300 -0.516 0.000 1.142 68 R CA 2.009 58.007 56.100 -0.169 0.000 0.953 68 R CB -1.231 29.046 30.300 -0.038 0.000 0.860 68 R HN 0.233 nan 8.270 nan 0.000 0.438 69 P HA -0.093 nan 4.420 nan 0.000 0.231 69 P C 0.719 177.538 177.300 -0.802 0.000 1.158 69 P CA 0.978 63.273 63.100 -1.342 0.000 0.763 69 P CB -0.059 31.029 31.700 -1.019 0.000 0.805 70 L N -1.400 119.575 121.223 -0.413 0.000 2.362 70 L HA -0.093 4.184 4.340 -0.104 0.000 0.219 70 L C 1.794 178.580 176.870 -0.140 0.000 1.134 70 L CA 1.147 55.869 54.840 -0.196 0.000 0.807 70 L CB -0.688 41.308 42.059 -0.106 0.000 0.927 70 L HN -0.011 nan 8.230 nan 0.000 0.447 71 S N -1.580 114.003 115.700 -0.196 0.000 2.562 71 S HA -0.010 4.397 4.470 -0.104 0.000 0.221 71 S C 1.542 176.244 174.600 0.170 0.000 0.975 71 S CA 0.092 58.276 58.200 -0.027 0.000 0.918 71 S CB -0.109 63.083 63.200 -0.014 0.000 0.772 71 S HN 0.323 nan 8.310 nan 0.000 0.531 72 Y N 1.532 121.859 120.300 0.045 0.000 2.243 72 Y HA 0.174 4.662 4.550 -0.103 0.000 0.293 72 Y C -1.702 174.268 175.900 0.117 0.000 1.124 72 Y CA -1.559 56.632 58.100 0.151 0.000 1.159 72 Y CB -2.300 36.264 38.460 0.174 0.000 1.008 72 Y HN 0.117 nan 8.280 nan 0.000 0.527 73 P HA 0.095 nan 4.420 nan 0.000 0.263 73 P C 0.610 177.971 177.300 0.102 0.000 1.175 73 P CA 2.672 65.859 63.100 0.145 0.000 0.761 73 P CB 0.061 31.814 31.700 0.089 0.000 0.794 74 Q N -0.023 119.830 119.800 0.088 0.000 2.424 74 Q HA -0.209 4.068 4.340 -0.104 0.000 0.234 74 Q C 0.448 176.463 176.000 0.025 0.000 0.748 74 Q CA 1.835 57.668 55.803 0.051 0.000 1.286 74 Q CB -3.174 25.585 28.738 0.034 0.000 1.494 74 Q HN 0.536 nan 8.270 nan 0.000 0.683 75 T N 1.128 115.697 114.554 0.025 0.000 2.870 75 T HA 0.342 4.630 4.350 -0.104 0.000 0.300 75 T C 0.640 175.307 174.700 -0.056 0.000 0.989 75 T CA -0.015 62.022 62.100 -0.105 0.000 1.139 75 T CB 0.812 69.453 68.868 -0.379 0.000 0.920 75 T HN 0.467 nan 8.240 nan 0.000 0.537 76 D N 1.293 121.644 120.400 -0.082 0.000 2.262 76 D HA 0.125 4.702 4.640 -0.104 0.000 0.212 76 D C 0.499 176.795 176.300 -0.006 0.000 0.964 76 D CA 0.611 54.600 54.000 -0.018 0.000 0.875 76 D CB 0.521 41.315 40.800 -0.009 0.000 0.996 76 D HN 0.309 nan 8.370 nan 0.000 0.497 77 V N 0.213 120.077 119.914 -0.084 0.000 2.932 77 V HA 0.408 4.465 4.120 -0.104 0.000 0.307 77 V C -1.858 174.145 176.094 -0.151 0.000 1.147 77 V CA -0.791 61.495 62.300 -0.023 0.000 0.951 77 V CB 2.078 33.904 31.823 0.005 0.000 1.031 77 V HN -0.190 nan 8.190 nan 0.000 0.426 78 F N 5.604 125.548 119.950 -0.009 0.000 2.469 78 F HA 0.632 5.096 4.527 -0.106 0.000 0.332 78 F C 0.072 175.853 175.800 -0.032 0.000 1.103 78 F CA -0.627 57.357 58.000 -0.026 0.000 0.979 78 F CB 1.940 40.913 39.000 -0.046 0.000 1.137 78 F HN 0.248 nan 8.300 nan 0.000 0.463 79 L N 5.516 126.805 121.223 0.109 0.000 2.277 79 L HA 0.447 4.725 4.340 -0.104 0.000 0.284 79 L C -0.539 176.353 176.870 0.037 0.000 1.028 79 L CA -0.363 54.487 54.840 0.017 0.000 0.835 79 L CB 0.798 42.804 42.059 -0.087 0.000 1.215 79 L HN 0.515 nan 8.230 nan 0.000 0.425 80 I N 2.882 123.482 120.570 0.051 0.000 2.312 80 I HA 0.217 4.324 4.170 -0.104 0.000 0.291 80 I C -0.212 175.914 176.117 0.015 0.000 1.031 80 I CA -0.207 61.112 61.300 0.032 0.000 1.293 80 I CB 1.043 39.111 38.000 0.113 0.000 1.403 80 I HN 0.592 nan 8.210 nan 0.000 0.484 81 C N 6.898 126.160 119.300 -0.064 0.000 2.382 81 C HA 0.705 5.102 4.460 -0.104 0.000 0.327 81 C C -0.194 174.826 174.990 0.050 0.000 1.250 81 C CA -0.746 58.231 59.018 -0.069 0.000 1.707 81 C CB 0.434 28.101 27.740 -0.122 0.000 2.272 81 C HN 0.667 nan 8.230 nan 0.000 0.506 82 F N 0.300 120.262 119.950 0.020 0.000 2.565 82 F HA 0.694 5.155 4.527 -0.110 0.000 0.313 82 F C -0.163 175.695 175.800 0.096 0.000 1.091 82 F CA -0.773 57.274 58.000 0.079 0.000 0.915 82 F CB 0.956 40.033 39.000 0.128 0.000 1.208 82 F HN 0.441 nan 8.300 nan 0.000 0.453 83 S N 3.187 119.011 115.700 0.207 0.000 2.510 83 S HA 0.245 4.653 4.470 -0.104 0.000 0.279 83 S C 0.988 175.728 174.600 0.233 0.000 1.284 83 S CA -0.592 57.676 58.200 0.114 0.000 1.059 83 S CB 0.276 63.557 63.200 0.135 0.000 0.901 83 S HN 0.825 nan 8.310 nan 0.000 0.491 84 L N 4.628 125.900 121.223 0.081 0.000 2.353 84 L HA -0.039 4.238 4.340 -0.104 0.000 0.220 84 L C 1.439 178.413 176.870 0.174 0.000 1.133 84 L CA 0.648 55.601 54.840 0.188 0.000 0.798 84 L CB -0.250 41.857 42.059 0.080 0.000 0.922 84 L HN 0.767 nan 8.230 nan 0.000 0.445 85 V N -5.416 114.576 119.914 0.131 0.000 3.043 85 V HA 0.263 4.321 4.120 -0.104 0.000 0.357 85 V C 0.401 176.561 176.094 0.111 0.000 1.372 85 V CA -0.284 62.076 62.300 0.099 0.000 1.214 85 V CB 0.341 32.203 31.823 0.066 0.000 1.224 85 V HN 0.173 nan 8.190 nan 0.000 0.507 86 S N 1.077 116.875 115.700 0.164 0.000 2.496 86 S HA 0.547 4.954 4.470 -0.104 0.000 0.221 86 S C -1.920 172.794 174.600 0.190 0.000 1.260 86 S CA -0.778 57.519 58.200 0.162 0.000 1.181 86 S CB 1.852 65.156 63.200 0.174 0.000 1.136 86 S HN 0.224 nan 8.310 nan 0.000 0.467 87 P HA -0.091 nan 4.420 nan 0.000 0.217 87 P C 1.493 178.882 177.300 0.150 0.000 1.148 87 P CA 1.431 64.581 63.100 0.084 0.000 0.828 87 P CB 0.144 31.855 31.700 0.019 0.000 0.783 88 A N 0.252 123.154 122.820 0.137 0.000 1.883 88 A HA -0.227 4.031 4.320 -0.104 0.000 0.217 88 A C 2.419 180.113 177.584 0.183 0.000 1.186 88 A CA 2.645 54.764 52.037 0.137 0.000 0.624 88 A CB -1.672 17.399 19.000 0.119 0.000 0.822 88 A HN 0.359 nan 8.150 nan 0.000 0.444 89 S N -1.820 114.019 115.700 0.233 0.000 2.402 89 S HA -0.217 4.191 4.470 -0.104 0.000 0.229 89 S C 1.913 176.687 174.600 0.291 0.000 1.021 89 S CA 1.377 59.756 58.200 0.299 0.000 0.974 89 S CB -0.822 62.572 63.200 0.323 0.000 0.800 89 S HN 0.632 nan 8.310 nan 0.000 0.484 90 Y N 2.538 122.882 120.300 0.074 0.000 2.145 90 Y HA -0.123 4.362 4.550 -0.107 0.000 0.286 90 Y C 2.595 178.407 175.900 -0.147 0.000 1.145 90 Y CA 2.128 60.079 58.100 -0.248 0.000 1.148 90 Y CB -0.518 37.740 38.460 -0.336 0.000 0.981 90 Y HN 0.367 nan 8.280 nan 0.000 0.507 91 E N 0.620 120.901 120.200 0.136 0.000 2.038 91 E HA -0.240 4.048 4.350 -0.104 0.000 0.195 91 E C 1.766 178.368 176.600 0.004 0.000 1.000 91 E CA 1.960 58.396 56.400 0.060 0.000 0.803 91 E CB -0.554 29.201 29.700 0.091 0.000 0.750 91 E HN 0.411 nan 8.360 nan 0.000 0.448 92 N N -0.137 118.607 118.700 0.072 0.000 2.519 92 N HA -0.106 4.571 4.740 -0.104 0.000 0.186 92 N C 1.538 177.125 175.510 0.129 0.000 1.062 92 N CA 0.867 53.956 53.050 0.064 0.000 0.910 92 N CB 0.026 38.596 38.487 0.138 0.000 0.958 92 N HN 0.113 nan 8.380 nan 0.000 0.445 93 V N 1.649 121.649 119.914 0.142 0.000 2.358 93 V HA -0.218 3.839 4.120 -0.104 0.000 0.246 93 V C 2.366 178.510 176.094 0.083 0.000 1.047 93 V CA 1.868 64.267 62.300 0.166 0.000 1.035 93 V CB -0.313 31.465 31.823 -0.074 0.000 0.658 93 V HN 0.451 nan 8.190 nan 0.000 0.452 94 R N 1.018 121.493 120.500 -0.041 0.000 2.173 94 R HA 0.210 4.487 4.340 -0.104 0.000 0.208 94 R C 2.089 178.394 176.300 0.009 0.000 1.035 94 R CA 1.154 57.252 56.100 -0.003 0.000 1.004 94 R CB -0.498 29.756 30.300 -0.075 0.000 0.917 94 R HN 0.343 nan 8.270 nan 0.000 0.462 95 A N 0.922 123.724 122.820 -0.031 0.000 1.975 95 A HA 0.008 4.265 4.320 -0.104 0.000 0.215 95 A C 1.938 179.447 177.584 -0.124 0.000 1.170 95 A CA 1.254 53.253 52.037 -0.064 0.000 0.656 95 A CB -0.020 18.942 19.000 -0.062 0.000 0.821 95 A HN 0.380 nan 8.150 nan 0.000 0.449 96 K N -2.856 117.433 120.400 -0.185 0.000 2.757 96 K HA 0.082 4.339 4.320 -0.104 0.000 0.201 96 K C 1.559 177.982 176.600 -0.295 0.000 1.495 96 K CA 0.085 56.146 56.287 -0.377 0.000 1.090 96 K CB -0.252 31.805 32.500 -0.738 0.000 1.796 96 K HN 0.390 nan 8.250 nan 0.000 0.523 97 W N 0.579 121.920 121.300 0.069 0.000 2.407 97 W HA -0.036 4.561 4.660 -0.105 0.000 0.305 97 W C 1.938 178.503 176.519 0.076 0.000 1.196 97 W CA 0.332 57.726 57.345 0.081 0.000 1.311 97 W CB -0.345 29.173 29.460 0.098 0.000 1.135 97 W HN 0.118 nan 8.180 nan 0.000 0.514 98 F N 1.890 121.928 119.950 0.147 0.000 2.134 98 F HA -0.074 4.393 4.527 -0.100 0.000 0.299 98 F C -0.843 174.955 175.800 -0.004 0.000 1.097 98 F CA 0.848 58.869 58.000 0.035 0.000 1.264 98 F CB -1.901 37.099 39.000 -0.001 0.000 1.001 98 F HN -0.269 nan 8.300 nan 0.000 0.479 99 P HA -0.211 nan 4.420 nan 0.000 0.215 99 P C 1.582 178.790 177.300 -0.154 0.000 1.157 99 P CA 2.161 65.112 63.100 -0.248 0.000 0.863 99 P CB -0.181 31.434 31.700 -0.141 0.000 0.787 100 E N -0.224 119.958 120.200 -0.031 0.000 2.058 100 E HA -0.163 4.124 4.350 -0.104 0.000 0.194 100 E C 1.839 178.532 176.600 0.154 0.000 0.997 100 E CA 1.399 57.880 56.400 0.134 0.000 0.801 100 E CB -0.484 29.349 29.700 0.223 0.000 0.746 100 E HN -0.105 nan 8.360 nan 0.000 0.450 101 V N 1.380 121.262 119.914 -0.054 0.000 2.287 101 V HA -0.254 3.804 4.120 -0.104 0.000 0.248 101 V C 2.587 178.476 176.094 -0.341 0.000 1.053 101 V CA 1.881 63.943 62.300 -0.397 0.000 1.027 101 V CB -0.570 30.914 31.823 -0.565 0.000 0.646 101 V HN 0.264 nan 8.190 nan 0.000 0.447 102 R N -0.651 119.650 120.500 -0.331 0.000 2.115 102 R HA -0.132 4.145 4.340 -0.104 0.000 0.230 102 R C 2.225 178.421 176.300 -0.174 0.000 1.111 102 R CA 1.487 57.400 56.100 -0.313 0.000 0.976 102 R CB -0.890 29.088 30.300 -0.536 0.000 0.870 102 R HN 0.711 nan 8.270 nan 0.000 0.445 103 H N -0.004 118.923 119.070 -0.238 0.000 2.389 103 H HA -0.067 4.426 4.556 -0.105 0.000 0.299 103 H C 1.622 176.780 175.328 -0.284 0.000 1.081 103 H CA 1.789 57.678 56.048 -0.265 0.000 1.345 103 H CB 0.114 29.685 29.762 -0.319 0.000 1.393 103 H HN 0.261 nan 8.280 nan 0.000 0.520 104 H N -2.017 116.972 119.070 -0.135 0.000 2.476 104 H HA 0.253 4.746 4.556 -0.105 0.000 0.292 104 H C 0.237 175.524 175.328 -0.068 0.000 1.019 104 H CA 0.815 56.805 56.048 -0.097 0.000 1.330 104 H CB 0.279 30.146 29.762 0.175 0.000 1.451 104 H HN 0.231 nan 8.280 nan 0.000 0.535 105 C N 2.716 122.012 119.300 -0.006 0.000 2.653 105 C HA 0.228 4.625 4.460 -0.104 0.000 0.291 105 C C -1.416 173.530 174.990 -0.072 0.000 1.064 105 C CA -1.153 57.857 59.018 -0.013 0.000 1.469 105 C CB 1.580 29.346 27.740 0.043 0.000 1.861 105 C HN 0.254 nan 8.230 nan 0.000 0.434 106 P HA -0.093 nan 4.420 nan 0.000 0.216 106 P C 1.385 178.676 177.300 -0.015 0.000 1.153 106 P CA 1.516 64.582 63.100 -0.057 0.000 0.844 106 P CB 0.176 31.850 31.700 -0.043 0.000 0.787 107 S N -3.630 112.079 115.700 0.015 0.000 2.539 107 S HA 0.112 4.519 4.470 -0.104 0.000 0.221 107 S C 0.839 175.478 174.600 0.064 0.000 0.987 107 S CA -0.249 57.973 58.200 0.037 0.000 0.929 107 S CB -1.113 62.107 63.200 0.033 0.000 0.832 107 S HN -0.011 nan 8.310 nan 0.000 0.492 108 T N 4.507 119.113 114.554 0.086 0.000 2.870 108 T HA 0.357 4.644 4.350 -0.104 0.000 0.300 108 T C -2.687 172.106 174.700 0.155 0.000 0.989 108 T CA -1.506 60.683 62.100 0.148 0.000 1.139 108 T CB 0.082 69.118 68.868 0.280 0.000 0.920 108 T HN 0.118 nan 8.240 nan 0.000 0.537 109 P HA 0.248 nan 4.420 nan 0.000 0.267 109 P C -0.692 176.707 177.300 0.165 0.000 1.201 109 P CA 0.127 63.300 63.100 0.121 0.000 0.775 109 P CB 0.355 32.107 31.700 0.087 0.000 0.854 110 I N 2.392 123.040 120.570 0.131 0.000 2.619 110 I HA 0.349 4.457 4.170 -0.104 0.000 0.292 110 I C -0.608 175.557 176.117 0.081 0.000 1.100 110 I CA -0.790 60.595 61.300 0.142 0.000 1.043 110 I CB 1.938 40.029 38.000 0.151 0.000 1.239 110 I HN 0.052 nan 8.210 nan 0.000 0.420 111 I N 6.299 126.908 120.570 0.065 0.000 2.389 111 I HA 0.290 4.397 4.170 -0.104 0.000 0.288 111 I C -0.440 175.691 176.117 0.023 0.000 0.999 111 I CA -0.732 60.577 61.300 0.016 0.000 1.129 111 I CB 1.687 39.657 38.000 -0.049 0.000 1.288 111 I HN 0.335 nan 8.210 nan 0.000 0.444 112 L N 8.448 129.710 121.223 0.066 0.000 2.278 112 L HA 0.368 4.645 4.340 -0.104 0.000 0.287 112 L C -0.405 176.510 176.870 0.075 0.000 1.072 112 L CA 0.036 54.964 54.840 0.146 0.000 0.819 112 L CB 0.937 43.155 42.059 0.266 0.000 1.176 112 L HN 0.293 nan 8.230 nan 0.000 0.435 113 V N 5.054 124.937 119.914 -0.052 0.000 2.384 113 V HA 0.618 4.675 4.120 -0.104 0.000 0.287 113 V C 0.707 176.533 176.094 -0.447 0.000 1.020 113 V CA -0.531 61.615 62.300 -0.257 0.000 0.850 113 V CB 1.307 32.966 31.823 -0.273 0.000 0.987 113 V HN 0.867 nan 8.190 nan 0.000 0.436 114 G N 3.020 111.477 108.800 -0.570 0.000 2.338 114 G HA2 0.595 4.492 3.960 -0.104 0.000 0.298 114 G HA3 0.595 4.492 3.960 -0.104 0.000 0.298 114 G C 0.033 174.667 174.900 -0.444 0.000 1.140 114 G CA -0.010 44.623 45.100 -0.778 0.000 0.860 114 G HN 0.789 nan 8.290 nan 0.000 0.470 115 T N -1.205 113.121 114.554 -0.379 0.000 2.926 115 T HA 0.547 4.835 4.350 -0.104 0.000 0.289 115 T C 0.239 174.873 174.700 -0.110 0.000 1.054 115 T CA -0.820 61.162 62.100 -0.195 0.000 1.015 115 T CB 1.573 70.356 68.868 -0.142 0.000 1.167 115 T HN 0.664 nan 8.240 nan 0.000 0.526 116 K N 0.014 120.371 120.400 -0.072 0.000 3.071 116 K HA -0.161 4.097 4.320 -0.104 0.000 0.265 116 K C 0.814 177.385 176.600 -0.049 0.000 1.060 116 K CA 0.499 56.757 56.287 -0.049 0.000 0.767 116 K CB -1.675 30.820 32.500 -0.008 0.000 1.241 116 K HN 0.541 nan 8.250 nan 0.000 0.486 117 L N 2.139 123.323 121.223 -0.065 0.000 2.081 117 L HA -0.226 4.051 4.340 -0.104 0.000 0.212 117 L C 2.190 179.037 176.870 -0.037 0.000 1.080 117 L CA 2.622 57.436 54.840 -0.044 0.000 0.754 117 L CB -0.382 41.645 42.059 -0.055 0.000 0.893 117 L HN 0.433 nan 8.230 nan 0.000 0.433 118 D N -0.971 119.392 120.400 -0.062 0.000 2.265 118 D HA -0.263 4.315 4.640 -0.104 0.000 0.208 118 D C 2.001 178.276 176.300 -0.041 0.000 0.977 118 D CA 1.400 55.362 54.000 -0.063 0.000 0.871 118 D CB -0.348 40.390 40.800 -0.104 0.000 0.925 118 D HN 0.500 nan 8.370 nan 0.000 0.485 119 L N -0.182 121.024 121.223 -0.028 0.000 2.446 119 L HA 0.099 4.376 4.340 -0.104 0.000 0.219 119 L C 2.836 179.710 176.870 0.006 0.000 1.116 119 L CA -0.082 54.753 54.840 -0.009 0.000 0.844 119 L CB -0.182 41.878 42.059 0.002 0.000 0.970 119 L HN -0.077 nan 8.230 nan 0.000 0.457 120 R N 1.434 121.941 120.500 0.011 0.000 2.091 120 R HA -0.173 4.104 4.340 -0.104 0.000 0.238 120 R C 0.854 177.165 176.300 0.017 0.000 1.136 120 R CA 1.745 57.859 56.100 0.024 0.000 0.959 120 R CB -0.330 29.992 30.300 0.037 0.000 0.856 120 R HN 0.384 nan 8.270 nan 0.000 0.437 121 D N 0.674 121.079 120.400 0.008 0.000 2.639 121 D HA 0.174 4.752 4.640 -0.104 0.000 0.233 121 D C -1.218 175.082 176.300 0.000 0.000 1.161 121 D CA -0.315 53.687 54.000 0.004 0.000 1.003 121 D CB 0.334 41.134 40.800 -0.000 0.000 1.034 121 D HN 0.352 nan 8.370 nan 0.000 0.514 122 D N -0.738 119.664 120.400 0.004 0.000 2.763 122 D HA 0.460 5.038 4.640 -0.104 0.000 0.235 122 D C 1.438 177.742 176.300 0.007 0.000 1.334 122 D CA 0.028 54.030 54.000 0.003 0.000 0.950 122 D CB 1.586 42.387 40.800 0.003 0.000 1.433 122 D HN 0.181 nan 8.370 nan 0.000 0.580 123 K N 2.038 122.442 120.400 0.006 0.000 1.987 123 K HA -0.184 4.074 4.320 -0.104 0.000 0.216 123 K C 1.877 178.483 176.600 0.010 0.000 1.051 123 K CA 2.719 59.010 56.287 0.007 0.000 0.942 123 K CB -1.888 30.615 32.500 0.006 0.000 0.722 123 K HN 0.670 nan 8.250 nan 0.000 0.444 124 D N 0.208 120.614 120.400 0.010 0.000 2.172 124 D HA -0.186 4.391 4.640 -0.104 0.000 0.196 124 D C 2.228 178.537 176.300 0.016 0.000 0.999 124 D CA 2.363 56.371 54.000 0.013 0.000 0.856 124 D CB -1.054 39.754 40.800 0.014 0.000 0.934 124 D HN 0.577 nan 8.370 nan 0.000 0.453 125 T N -0.180 114.384 114.554 0.017 0.000 2.732 125 T HA 0.045 4.332 4.350 -0.104 0.000 0.261 125 T C 2.327 177.039 174.700 0.021 0.000 1.040 125 T CA 0.971 63.084 62.100 0.021 0.000 1.145 125 T CB -0.278 68.604 68.868 0.023 0.000 0.866 125 T HN 0.535 nan 8.240 nan 0.000 0.427 126 I N 1.950 122.531 120.570 0.017 0.000 2.248 126 I HA -0.210 3.898 4.170 -0.104 0.000 0.248 126 I C 3.210 179.335 176.117 0.014 0.000 1.107 126 I CA 1.853 63.162 61.300 0.015 0.000 1.373 126 I CB -0.826 37.182 38.000 0.012 0.000 1.055 126 I HN 0.384 nan 8.210 nan 0.000 0.418 127 E N 1.611 121.819 120.200 0.013 0.000 2.047 127 E HA -0.253 4.034 4.350 -0.104 0.000 0.191 127 E C 2.492 179.100 176.600 0.014 0.000 0.987 127 E CA 2.053 58.460 56.400 0.012 0.000 0.799 127 E CB -1.009 28.698 29.700 0.011 0.000 0.752 127 E HN 0.581 nan 8.360 nan 0.000 0.449 128 K N 0.449 120.859 120.400 0.017 0.000 2.074 128 K HA 0.111 4.368 4.320 -0.104 0.000 0.209 128 K C 1.708 178.321 176.600 0.020 0.000 1.048 128 K CA 1.343 57.642 56.287 0.020 0.000 0.926 128 K CB -1.071 31.444 32.500 0.024 0.000 0.713 128 K HN 0.483 nan 8.250 nan 0.000 0.444 134 L N -0.062 121.163 121.223 0.004 0.000 2.256 134 L HA 1.020 5.297 4.340 -0.104 0.000 0.261 134 L C 0.269 177.138 176.870 -0.002 0.000 1.022 134 L CA -0.771 54.069 54.840 0.000 0.000 0.828 134 L CB 2.208 44.273 42.059 0.010 0.000 1.374 134 L HN 0.666 nan 8.230 nan 0.000 0.436 135 A N -0.318 122.497 122.820 -0.009 0.000 2.604 135 A HA 0.845 5.103 4.320 -0.104 0.000 0.295 135 A C -2.861 174.719 177.584 -0.008 0.000 1.067 135 A CA -1.234 50.798 52.037 -0.007 0.000 0.683 135 A CB 0.889 19.880 19.000 -0.015 0.000 1.281 135 A HN 0.438 nan 8.150 nan 0.000 0.407 136 P HA 0.218 nan 4.420 nan 0.000 0.268 136 P C -0.417 176.888 177.300 0.009 0.000 1.208 136 P CA -0.135 62.981 63.100 0.027 0.000 0.777 136 P CB 0.236 31.958 31.700 0.037 0.000 0.875 137 I N 1.495 122.090 120.570 0.042 0.000 2.436 137 I HA 0.059 4.166 4.170 -0.104 0.000 0.289 137 I C 1.377 177.541 176.117 0.079 0.000 1.083 137 I CA 0.025 61.330 61.300 0.008 0.000 1.372 137 I CB -0.591 37.486 38.000 0.127 0.000 1.408 137 I HN 0.398 nan 8.210 nan 0.000 0.516 138 T N 3.090 117.662 114.554 0.029 0.000 2.813 138 T HA 0.041 4.328 4.350 -0.104 0.000 0.297 138 T C 1.205 175.999 174.700 0.157 0.000 1.036 138 T CA -0.021 62.133 62.100 0.090 0.000 1.044 138 T CB 0.901 69.800 68.868 0.053 0.000 0.993 138 T HN 0.535 nan 8.240 nan 0.000 0.535 139 Y N 2.886 123.252 120.300 0.109 0.000 2.097 139 Y HA 0.032 4.591 4.550 0.015 0.000 0.282 139 Y C -0.890 175.076 175.900 0.109 0.000 1.152 139 Y CA 1.671 59.880 58.100 0.181 0.000 1.136 139 Y CB -1.465 37.086 38.460 0.151 0.000 0.975 139 Y HN 0.538 nan 8.280 nan 0.000 0.498 140 P HA -0.202 nan 4.420 nan 0.000 0.215 140 P C 1.205 178.424 177.300 -0.134 0.000 1.153 140 P CA 2.314 65.412 63.100 -0.004 0.000 0.853 140 P CB -0.126 31.610 31.700 0.060 0.000 0.788 141 Q N -0.984 118.757 119.800 -0.097 0.000 2.135 141 Q HA -0.110 4.167 4.340 -0.104 0.000 0.204 141 Q C 2.383 178.307 176.000 -0.126 0.000 0.981 141 Q CA 1.685 57.415 55.803 -0.122 0.000 0.856 141 Q CB -1.013 27.611 28.738 -0.189 0.000 0.902 141 Q HN 0.288 nan 8.270 nan 0.000 0.425 142 G N 0.915 109.586 108.800 -0.215 0.000 2.402 142 G HA2 -0.245 3.653 3.960 -0.104 0.000 0.216 142 G HA3 -0.245 3.653 3.960 -0.104 0.000 0.216 142 G C 1.353 175.518 174.900 -1.225 0.000 1.162 142 G CA 0.542 45.318 45.100 -0.540 0.000 0.777 142 G HN 0.257 nan 8.290 nan 0.000 0.539 143 L N 1.452 122.017 121.223 -1.097 0.000 2.083 143 L HA 0.124 4.401 4.340 -0.104 0.000 0.209 143 L C 2.985 179.621 176.870 -0.391 0.000 1.083 143 L CA 2.006 56.413 54.840 -0.721 0.000 0.752 143 L CB -0.709 41.100 42.059 -0.417 0.000 0.899 143 L HN 0.242 nan 8.230 nan 0.000 0.433 144 A N -0.616 122.031 122.820 -0.289 0.000 1.855 144 A HA -0.197 4.060 4.320 -0.104 0.000 0.215 144 A C 2.232 179.701 177.584 -0.192 0.000 1.191 144 A CA 1.810 53.743 52.037 -0.173 0.000 0.613 144 A CB -1.102 17.836 19.000 -0.103 0.000 0.829 144 A HN 0.462 nan 8.150 nan 0.000 0.442 145 L N -0.084 121.006 121.223 -0.221 0.000 2.079 145 L HA -0.115 4.162 4.340 -0.104 0.000 0.210 145 L C 2.604 179.288 176.870 -0.310 0.000 1.081 145 L CA 2.227 56.886 54.840 -0.302 0.000 0.752 145 L CB -0.769 40.976 42.059 -0.524 0.000 0.896 145 L HN 0.363 nan 8.230 nan 0.000 0.433 146 A N -0.333 122.304 122.820 -0.304 0.000 1.902 146 A HA -0.191 4.066 4.320 -0.104 0.000 0.217 146 A C 2.567 180.039 177.584 -0.187 0.000 1.181 146 A CA 2.648 54.558 52.037 -0.211 0.000 0.623 146 A CB -0.985 17.921 19.000 -0.158 0.000 0.818 146 A HN 0.465 nan 8.150 nan 0.000 0.443 147 K N 0.055 120.353 120.400 -0.170 0.000 2.103 147 K HA -0.066 4.191 4.320 -0.104 0.000 0.204 147 K C 1.875 178.387 176.600 -0.146 0.000 1.052 147 K CA 1.669 57.880 56.287 -0.126 0.000 0.945 147 K CB -0.748 31.695 32.500 -0.095 0.000 0.722 147 K HN 0.761 nan 8.250 nan 0.000 0.443 148 E N 0.495 120.588 120.200 -0.177 0.000 2.058 148 E HA -0.143 4.144 4.350 -0.104 0.000 0.194 148 E C 1.825 178.273 176.600 -0.252 0.000 0.997 148 E CA 1.653 57.947 56.400 -0.176 0.000 0.801 148 E CB -0.196 29.399 29.700 -0.176 0.000 0.746 148 E HN 0.743 nan 8.360 nan 0.000 0.450 149 I N -2.010 118.298 120.570 -0.437 0.000 3.812 149 I HA 0.123 4.230 4.170 -0.104 0.000 0.320 149 I C -0.086 175.649 176.117 -0.636 0.000 1.276 149 I CA 0.255 61.003 61.300 -0.920 0.000 1.164 149 I CB 0.169 37.279 38.000 -1.482 0.000 1.009 149 I HN -0.057 nan 8.210 nan 0.000 0.431 150 D N 2.110 122.342 120.400 -0.280 0.000 2.723 150 D HA -0.174 4.403 4.640 -0.104 0.000 0.236 150 D C 0.086 176.332 176.300 -0.090 0.000 1.138 150 D CA 0.731 54.659 54.000 -0.119 0.000 0.676 150 D CB -1.021 39.766 40.800 -0.022 0.000 1.069 150 D HN 0.577 nan 8.370 nan 0.000 0.430 151 S N -1.095 114.531 115.700 -0.123 0.000 2.587 151 S HA 0.189 4.596 4.470 -0.104 0.000 0.260 151 S C 1.805 176.404 174.600 -0.001 0.000 1.353 151 S CA -0.288 57.883 58.200 -0.047 0.000 0.995 151 S CB 1.633 64.813 63.200 -0.034 0.000 0.912 151 S HN 0.142 nan 8.310 nan 0.000 0.568 152 V N 0.350 120.278 119.914 0.024 0.000 2.878 152 V HA 0.183 4.241 4.120 -0.104 0.000 0.250 152 V C 0.566 176.678 176.094 0.030 0.000 1.075 152 V CA 1.306 63.623 62.300 0.028 0.000 1.096 152 V CB -0.299 31.544 31.823 0.034 0.000 0.724 152 V HN 0.672 nan 8.190 nan 0.000 0.467 153 K N -1.466 118.956 120.400 0.037 0.000 2.597 153 K HA 0.417 4.674 4.320 -0.104 0.000 0.282 153 K C -1.887 174.773 176.600 0.100 0.000 0.975 153 K CA -0.608 55.711 56.287 0.053 0.000 0.867 153 K CB 1.989 34.502 32.500 0.021 0.000 1.465 153 K HN -0.040 nan 8.250 nan 0.000 0.417 154 Y N 3.337 123.622 120.300 -0.025 0.000 2.364 154 Y HA 0.727 5.204 4.550 -0.121 0.000 0.340 154 Y C -1.691 174.201 175.900 -0.013 0.000 0.975 154 Y CA -0.768 57.310 58.100 -0.037 0.000 1.089 154 Y CB 0.878 39.290 38.460 -0.079 0.000 1.192 154 Y HN 0.447 nan 8.280 nan 0.000 0.454 155 L N 5.588 126.412 121.223 -0.664 0.000 2.445 155 L HA 0.505 4.782 4.340 -0.104 0.000 0.262 155 L C -1.081 175.406 176.870 -0.639 0.000 0.974 155 L CA -0.904 53.622 54.840 -0.522 0.000 0.822 155 L CB 2.625 44.511 42.059 -0.289 0.000 1.339 155 L HN 0.555 nan 8.230 nan 0.000 0.409 156 E N 1.841 121.790 120.200 -0.418 0.000 2.166 156 E HA 0.628 4.915 4.350 -0.104 0.000 0.275 156 E C -0.667 175.810 176.600 -0.205 0.000 0.941 156 E CA -0.518 55.700 56.400 -0.303 0.000 0.784 156 E CB 2.083 31.703 29.700 -0.134 0.000 1.115 156 E HN 0.788 nan 8.360 nan 0.000 0.399 157 C N 1.259 120.437 119.300 -0.203 0.000 2.667 157 C HA 0.778 5.176 4.460 -0.104 0.000 0.323 157 C C 0.116 175.036 174.990 -0.116 0.000 1.214 157 C CA -0.683 58.243 59.018 -0.154 0.000 1.721 157 C CB 1.777 29.410 27.740 -0.178 0.000 2.275 157 C HN 0.500 nan 8.230 nan 0.000 0.491 158 S N 0.912 116.559 115.700 -0.089 0.000 2.779 158 S HA 0.630 5.038 4.470 -0.104 0.000 0.293 158 S C 0.614 175.162 174.600 -0.087 0.000 1.150 158 S CA 0.601 58.742 58.200 -0.098 0.000 1.057 158 S CB 1.169 64.306 63.200 -0.104 0.000 1.021 158 S HN 2.002 nan 8.310 nan 0.000 0.485 159 A N 4.831 127.602 122.820 -0.082 0.000 1.970 159 A HA 0.143 4.400 4.320 -0.104 0.000 0.216 159 A C 1.826 179.277 177.584 -0.222 0.000 1.170 159 A CA 0.697 52.738 52.037 0.006 0.000 0.645 159 A CB -0.515 18.619 19.000 0.223 0.000 0.816 159 A HN 0.821 nan 8.150 nan 0.000 0.447 160 L N -0.051 120.764 121.223 -0.680 0.000 2.027 160 L HA -0.131 4.146 4.340 -0.104 0.000 0.206 160 L C 2.647 179.286 176.870 -0.385 0.000 1.074 160 L CA 2.184 56.408 54.840 -1.026 0.000 0.745 160 L CB -0.124 41.395 42.059 -0.901 0.000 0.898 160 L HN 0.589 nan 8.230 nan 0.000 0.433 161 T N -5.076 109.337 114.554 -0.234 0.000 3.022 161 T HA 0.095 4.382 4.350 -0.104 0.000 0.250 161 T C 0.965 175.628 174.700 -0.063 0.000 1.060 161 T CA 0.274 62.302 62.100 -0.120 0.000 1.013 161 T CB 0.394 69.201 68.868 -0.101 0.000 0.982 161 T HN 0.517 nan 8.240 nan 0.000 0.508 162 Q N -0.757 119.012 119.800 -0.052 0.000 2.374 162 Q HA -0.188 4.089 4.340 -0.104 0.000 0.218 162 Q C 0.593 176.592 176.000 -0.002 0.000 0.691 162 Q CA 0.759 56.564 55.803 0.003 0.000 1.340 162 Q CB -2.436 26.321 28.738 0.032 0.000 1.498 162 Q HN 0.856 nan 8.270 nan 0.000 0.739 163 R N 1.042 121.523 120.500 -0.031 0.000 2.446 163 R HA 0.397 4.674 4.340 -0.104 0.000 0.325 163 R C 1.271 177.548 176.300 -0.038 0.000 0.997 163 R CA 1.344 57.424 56.100 -0.032 0.000 1.010 163 R CB -0.811 29.463 30.300 -0.044 0.000 0.946 163 R HN 0.895 nan 8.270 nan 0.000 0.422 164 G N 1.144 109.928 108.800 -0.027 0.000 2.136 164 G HA2 -0.206 3.692 3.960 -0.104 0.000 0.242 164 G HA3 -0.206 3.692 3.960 -0.104 0.000 0.242 164 G C 0.844 175.712 174.900 -0.052 0.000 0.989 164 G CA 0.513 45.586 45.100 -0.045 0.000 0.682 164 G HN 0.909 nan 8.290 nan 0.000 0.522 165 L N 0.337 121.559 121.223 -0.002 0.000 2.068 165 L HA 0.347 4.625 4.340 -0.104 0.000 0.204 165 L C 3.059 179.975 176.870 0.076 0.000 1.076 165 L CA 3.439 58.299 54.840 0.034 0.000 0.753 165 L CB -0.749 41.388 42.059 0.130 0.000 0.910 165 L HN 0.499 nan 8.230 nan 0.000 0.439 166 K N -1.427 119.060 120.400 0.146 0.000 2.147 166 K HA -0.131 4.127 4.320 -0.104 0.000 0.205 166 K C 1.960 178.617 176.600 0.094 0.000 1.049 166 K CA 2.074 58.489 56.287 0.214 0.000 0.936 166 K CB -1.866 30.752 32.500 0.195 0.000 0.722 166 K HN 0.532 nan 8.250 nan 0.000 0.446 167 T N 0.638 115.200 114.554 0.014 0.000 2.788 167 T HA -0.103 4.185 4.350 -0.104 0.000 0.268 167 T C 2.103 176.740 174.700 -0.105 0.000 1.044 167 T CA 1.284 63.366 62.100 -0.030 0.000 1.139 167 T CB -0.312 68.529 68.868 -0.044 0.000 0.867 167 T HN 0.207 nan 8.240 nan 0.000 0.454 168 V N 0.981 120.766 119.914 -0.215 0.000 2.250 168 V HA -0.206 3.851 4.120 -0.104 0.000 0.250 168 V C 2.088 177.897 176.094 -0.476 0.000 1.060 168 V CA 1.909 63.957 62.300 -0.421 0.000 1.030 168 V CB -0.706 30.711 31.823 -0.677 0.000 0.643 168 V HN 0.467 nan 8.190 nan 0.000 0.445 169 F N -0.397 119.383 119.950 -0.283 0.000 2.416 169 F HA -0.006 4.460 4.527 -0.101 0.000 0.296 169 F C 2.197 177.930 175.800 -0.113 0.000 1.099 169 F CA 0.937 58.779 58.000 -0.264 0.000 1.427 169 F CB -0.570 38.107 39.000 -0.539 0.000 1.079 169 F HN 0.147 nan 8.300 nan 0.000 0.536 170 D N 0.514 120.962 120.400 0.080 0.000 2.092 170 D HA -0.154 4.423 4.640 -0.104 0.000 0.193 170 D C 2.155 178.471 176.300 0.028 0.000 0.994 170 D CA 1.320 55.360 54.000 0.067 0.000 0.828 170 D CB -0.202 40.630 40.800 0.053 0.000 0.963 170 D HN 0.189 nan 8.370 nan 0.000 0.450 171 E N 0.434 120.625 120.200 -0.014 0.000 2.106 171 E HA -0.058 4.229 4.350 -0.104 0.000 0.192 171 E C 2.101 178.690 176.600 -0.017 0.000 0.984 171 E CA 0.708 57.095 56.400 -0.020 0.000 0.806 171 E CB -0.311 29.362 29.700 -0.045 0.000 0.750 171 E HN 0.205 nan 8.360 nan 0.000 0.458 172 A N 1.398 124.194 122.820 -0.040 0.000 1.908 172 A HA -0.188 4.069 4.320 -0.104 0.000 0.218 172 A C 2.335 179.933 177.584 0.024 0.000 1.181 172 A CA 1.300 53.325 52.037 -0.020 0.000 0.627 172 A CB -0.695 18.281 19.000 -0.040 0.000 0.818 172 A HN 0.182 nan 8.150 nan 0.000 0.445 173 I N -1.271 119.327 120.570 0.046 0.000 2.202 173 I HA -0.243 3.864 4.170 -0.104 0.000 0.242 173 I C 2.762 178.901 176.117 0.036 0.000 1.091 173 I CA 1.365 62.696 61.300 0.051 0.000 1.368 173 I CB -0.350 37.690 38.000 0.067 0.000 1.058 173 I HN 0.278 nan 8.210 nan 0.000 0.410 174 R N 0.648 121.166 120.500 0.030 0.000 2.152 174 R HA -0.106 4.172 4.340 -0.104 0.000 0.232 174 R C 2.279 178.593 176.300 0.023 0.000 1.117 174 R CA 1.203 57.318 56.100 0.025 0.000 0.981 174 R CB -0.325 29.987 30.300 0.021 0.000 0.870 174 R HN 0.362 nan 8.270 nan 0.000 0.451 175 A N 0.528 123.361 122.820 0.022 0.000 2.125 175 A HA -0.001 4.257 4.320 -0.104 0.000 0.219 175 A C 1.024 178.627 177.584 0.031 0.000 1.156 175 A CA 0.780 52.832 52.037 0.026 0.000 0.671 175 A CB 0.122 19.138 19.000 0.025 0.000 0.794 175 A HN 0.030 nan 8.150 nan 0.000 0.459 176 V N 0.000 119.932 119.914 0.029 0.000 2.409 176 V HA 0.000 4.057 4.120 -0.104 0.000 0.244 176 V CA 0.000 62.318 62.300 0.030 0.000 1.235 176 V CB 0.000 31.840 31.823 0.028 0.000 1.184 176 V HN 0.000 nan 8.190 nan 0.000 0.556