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 1c6l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTARTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.784 176.300 -0.859 0.000 1.140 1 M CA 0.000 54.772 55.300 -0.881 0.000 0.988 1 M CB 0.000 31.704 32.600 -1.494 0.000 1.302 2 N N 1.701 119.965 118.700 -0.727 0.000 3.106 2 N HA 0.462 5.201 4.740 -0.000 0.000 0.253 2 N C -0.132 175.230 175.510 -0.247 0.000 1.506 2 N CA -0.674 52.182 53.050 -0.323 0.000 0.876 2 N CB 0.254 38.717 38.487 -0.040 0.000 1.452 2 N HN 0.593 nan 8.380 nan 0.000 0.542 3 I N -0.251 120.298 120.570 -0.035 0.000 2.194 3 I HA -0.076 4.093 4.170 -0.000 0.000 0.246 3 I C 1.177 177.172 176.117 -0.205 0.000 1.093 3 I CA 1.531 62.761 61.300 -0.117 0.000 1.355 3 I CB -0.518 37.374 38.000 -0.179 0.000 1.046 3 I HN 0.607 nan 8.210 nan 0.000 0.413 4 F N 0.855 120.758 119.950 -0.079 0.000 2.084 4 F HA -0.156 4.371 4.527 -0.000 0.000 0.296 4 F C 2.520 178.378 175.800 0.095 0.000 1.111 4 F CA 1.820 59.838 58.000 0.029 0.000 1.224 4 F CB -0.770 38.231 39.000 0.002 0.000 0.991 4 F HN 0.092 nan 8.300 nan 0.000 0.471 5 E N -0.125 120.154 120.200 0.132 0.000 2.153 5 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 5 E C 2.175 178.730 176.600 -0.076 0.000 0.988 5 E CA 1.199 57.600 56.400 0.003 0.000 0.811 5 E CB -0.278 29.341 29.700 -0.134 0.000 0.746 5 E HN 0.446 nan 8.360 nan 0.000 0.466 6 M N 0.645 120.128 119.600 -0.196 0.000 2.067 6 M HA -0.172 4.308 4.480 -0.000 0.000 0.260 6 M C 2.099 178.336 176.300 -0.104 0.000 1.069 6 M CA 1.503 56.616 55.300 -0.312 0.000 1.117 6 M CB 0.029 32.404 32.600 -0.375 0.000 1.334 6 M HN 0.118 nan 8.290 nan 0.000 0.407 7 L N -0.154 121.032 121.223 -0.061 0.000 2.201 7 L HA -0.171 4.168 4.340 -0.000 0.000 0.212 7 L C 2.573 179.390 176.870 -0.087 0.000 1.105 7 L CA 0.878 55.672 54.840 -0.077 0.000 0.775 7 L CB -0.528 41.430 42.059 -0.169 0.000 0.913 7 L HN 0.327 nan 8.230 nan 0.000 0.440 8 R N 0.716 121.189 120.500 -0.046 0.000 2.148 8 R HA -0.111 4.228 4.340 -0.000 0.000 0.227 8 R C 1.910 178.173 176.300 -0.063 0.000 1.103 8 R CA 1.496 57.504 56.100 -0.154 0.000 0.983 8 R CB -0.479 29.787 30.300 -0.057 0.000 0.874 8 R HN 0.286 nan 8.270 nan 0.000 0.451 9 I N 0.291 120.869 120.570 0.014 0.000 2.233 9 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 9 I C 1.424 177.593 176.117 0.087 0.000 1.093 9 I CA 1.507 62.851 61.300 0.073 0.000 1.380 9 I CB -0.238 37.867 38.000 0.175 0.000 1.067 9 I HN 0.157 nan 8.210 nan 0.000 0.413 10 D N 0.383 120.860 120.400 0.128 0.000 2.178 10 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 10 D C 2.042 178.394 176.300 0.087 0.000 0.974 10 D CA 1.066 55.147 54.000 0.135 0.000 0.841 10 D CB -0.033 40.882 40.800 0.192 0.000 0.953 10 D HN 0.329 nan 8.370 nan 0.000 0.478 11 E N -0.072 120.154 120.200 0.043 0.000 2.307 11 E HA 0.208 4.557 4.350 -0.000 0.000 0.195 11 E C 1.397 178.005 176.600 0.014 0.000 0.975 11 E CA 0.490 56.931 56.400 0.068 0.000 0.878 11 E CB 0.662 30.407 29.700 0.076 0.000 0.845 11 E HN 0.191 nan 8.360 nan 0.000 0.488 12 G N 1.549 110.322 108.800 -0.044 0.000 2.698 12 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.233 12 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.233 12 G C -0.922 173.918 174.900 -0.100 0.000 1.352 12 G CA -0.081 44.973 45.100 -0.077 0.000 0.879 12 G HN 0.190 nan 8.290 nan 0.000 0.567 13 L N -0.015 121.146 121.223 -0.104 0.000 2.476 13 L HA 0.834 5.174 4.340 -0.000 0.000 0.269 13 L C -0.170 176.647 176.870 -0.088 0.000 0.965 13 L CA -0.672 54.121 54.840 -0.078 0.000 0.845 13 L CB 1.703 43.722 42.059 -0.067 0.000 1.259 13 L HN 0.787 nan 8.230 nan 0.000 0.403 14 R N 5.455 125.925 120.500 -0.050 0.000 2.532 14 R HA 0.477 4.817 4.340 -0.000 0.000 0.297 14 R C 0.064 176.422 176.300 0.097 0.000 0.984 14 R CA -0.685 55.387 56.100 -0.048 0.000 0.884 14 R CB 2.006 32.138 30.300 -0.280 0.000 1.182 14 R HN 0.742 nan 8.270 nan 0.000 0.442 15 L N 1.313 122.576 121.223 0.067 0.000 2.558 15 L HA 0.137 4.477 4.340 -0.000 0.000 0.225 15 L C 0.933 177.861 176.870 0.096 0.000 1.128 15 L CA 0.675 55.560 54.840 0.077 0.000 0.868 15 L CB -0.067 42.018 42.059 0.042 0.000 1.006 15 L HN 0.329 nan 8.230 nan 0.000 0.454 16 K N 1.307 121.784 120.400 0.128 0.000 2.259 16 K HA 0.350 4.670 4.320 -0.000 0.000 0.249 16 K C -0.313 176.419 176.600 0.220 0.000 0.942 16 K CA -0.705 55.661 56.287 0.132 0.000 0.816 16 K CB 2.128 34.684 32.500 0.093 0.000 1.155 16 K HN -0.122 nan 8.250 nan 0.000 0.428 17 I N 4.255 124.913 120.570 0.147 0.000 2.880 17 I HA -0.123 4.047 4.170 -0.000 0.000 0.296 17 I C -0.028 176.243 176.117 0.257 0.000 1.220 17 I CA 0.573 61.956 61.300 0.139 0.000 1.435 17 I CB -0.187 37.833 38.000 0.033 0.000 1.339 17 I HN 0.621 nan 8.210 nan 0.000 0.583 18 Y N 3.951 124.355 120.300 0.174 0.000 2.715 18 Y HA 0.653 5.203 4.550 -0.000 0.000 0.331 18 Y C -1.221 174.784 175.900 0.175 0.000 1.197 18 Y CA -1.587 56.606 58.100 0.155 0.000 1.079 18 Y CB 0.896 39.411 38.460 0.091 0.000 1.298 18 Y HN 0.254 nan 8.280 nan 0.000 0.477 19 K N 1.807 122.328 120.400 0.201 0.000 2.182 19 K HA 0.252 4.571 4.320 -0.000 0.000 0.262 19 K C -0.991 175.665 176.600 0.092 0.000 0.957 19 K CA -0.886 55.394 56.287 -0.013 0.000 0.842 19 K CB 1.463 33.897 32.500 -0.109 0.000 1.099 19 K HN 0.836 nan 8.250 nan 0.000 0.438 20 D N 0.361 120.749 120.400 -0.020 0.000 2.398 20 D HA -0.069 4.571 4.640 -0.000 0.000 0.264 20 D C 1.122 177.426 176.300 0.007 0.000 1.263 20 D CA -0.165 53.886 54.000 0.084 0.000 1.037 20 D CB 0.004 40.846 40.800 0.071 0.000 1.101 20 D HN 0.571 nan 8.370 nan 0.000 0.551 21 T N -2.996 111.575 114.554 0.028 0.000 2.929 21 T HA -0.126 4.223 4.350 -0.000 0.000 0.271 21 T C 1.000 175.642 174.700 -0.097 0.000 1.085 21 T CA 0.910 63.002 62.100 -0.014 0.000 1.125 21 T CB -0.234 68.648 68.868 0.023 0.000 0.874 21 T HN 0.418 nan 8.240 nan 0.000 0.494 22 E N 0.829 120.907 120.200 -0.203 0.000 2.474 22 E HA 0.263 4.613 4.350 -0.000 0.000 0.195 22 E C 1.583 177.781 176.600 -0.669 0.000 1.039 22 E CA 0.508 56.659 56.400 -0.415 0.000 0.881 22 E CB 0.186 29.571 29.700 -0.526 0.000 0.970 22 E HN 0.727 nan 8.360 nan 0.000 0.486 23 G N 1.218 109.731 108.800 -0.479 0.000 2.141 23 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.242 23 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.242 23 G C -0.277 174.319 174.900 -0.507 0.000 0.982 23 G CA -0.037 44.804 45.100 -0.433 0.000 0.662 23 G HN 0.138 nan 8.290 nan 0.000 0.527 24 Y N -0.446 119.736 120.300 -0.197 0.000 2.352 24 Y HA 0.660 5.209 4.550 -0.000 0.000 0.326 24 Y C 0.671 176.413 175.900 -0.263 0.000 1.166 24 Y CA -2.110 55.842 58.100 -0.247 0.000 1.182 24 Y CB 0.489 38.872 38.460 -0.128 0.000 1.216 24 Y HN 0.139 nan 8.280 nan 0.000 0.474 25 Y N 1.171 121.526 120.300 0.091 0.000 2.544 25 Y HA 0.318 4.868 4.550 -0.001 0.000 0.330 25 Y C 0.589 176.407 175.900 -0.136 0.000 1.136 25 Y CA 0.038 58.108 58.100 -0.050 0.000 1.417 25 Y CB 0.319 38.770 38.460 -0.016 0.000 1.229 25 Y HN 0.511 nan 8.280 nan 0.000 0.532 26 T N 4.385 118.841 114.554 -0.163 0.000 2.864 26 T HA 0.703 5.053 4.350 -0.000 0.000 0.299 26 T C -1.288 173.154 174.700 -0.431 0.000 1.166 26 T CA -0.692 61.197 62.100 -0.352 0.000 1.007 26 T CB 2.111 70.607 68.868 -0.620 0.000 1.219 26 T HN 0.505 nan 8.240 nan 0.000 0.506 27 I N -0.533 119.971 120.570 -0.110 0.000 3.181 27 I HA 0.589 4.759 4.170 -0.000 0.000 0.311 27 I C 0.709 177.018 176.117 0.320 0.000 1.287 27 I CA 0.351 61.744 61.300 0.156 0.000 0.958 27 I CB 1.628 39.709 38.000 0.135 0.000 1.294 27 I HN 0.904 nan 8.210 nan 0.000 0.467 28 G N 3.998 112.990 108.800 0.320 0.000 2.591 28 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.298 28 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.298 28 G C 0.033 175.055 174.900 0.204 0.000 1.195 28 G CA 0.524 45.752 45.100 0.214 0.000 0.989 28 G HN 0.736 nan 8.290 nan 0.000 0.551 29 I N 2.723 123.370 120.570 0.129 0.000 2.373 29 I HA 0.477 4.646 4.170 -0.000 0.000 0.287 29 I C 1.414 177.680 176.117 0.249 0.000 1.124 29 I CA 0.887 62.182 61.300 -0.008 0.000 1.273 29 I CB 0.150 37.823 38.000 -0.546 0.000 1.578 29 I HN 1.724 nan 8.210 nan 0.000 0.572 30 G N 2.394 111.409 108.800 0.357 0.000 2.160 30 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.251 30 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.251 30 G C 0.172 175.238 174.900 0.277 0.000 1.008 30 G CA -0.064 45.279 45.100 0.404 0.000 0.724 30 G HN 0.709 nan 8.290 nan 0.000 0.514 31 H N -0.175 118.996 119.070 0.170 0.000 2.911 31 H HA 0.530 5.086 4.556 -0.000 0.000 0.273 31 H C 0.711 176.035 175.328 -0.007 0.000 1.157 31 H CA -0.810 55.277 56.048 0.065 0.000 1.402 31 H CB 0.375 30.198 29.762 0.102 0.000 1.463 31 H HN 0.355 nan 8.280 nan 0.000 0.475 32 L N 5.543 126.519 121.223 -0.411 0.000 2.499 32 L HA 0.033 4.373 4.340 -0.000 0.000 0.273 32 L C -0.143 176.557 176.870 -0.284 0.000 1.195 32 L CA 0.579 55.256 54.840 -0.272 0.000 0.882 32 L CB 0.239 42.156 42.059 -0.237 0.000 1.133 32 L HN 0.878 nan 8.230 nan 0.000 0.483 33 L N 3.049 124.220 121.223 -0.088 0.000 2.286 33 L HA 0.266 4.606 4.340 -0.000 0.000 0.203 33 L C 0.750 177.603 176.870 -0.028 0.000 1.068 33 L CA 0.635 55.468 54.840 -0.011 0.000 0.811 33 L CB 0.078 42.176 42.059 0.064 0.000 0.989 33 L HN 0.800 nan 8.230 nan 0.000 0.467 34 T N -1.827 112.717 114.554 -0.016 0.000 2.893 34 T HA 0.204 4.553 4.350 -0.000 0.000 0.337 34 T C -0.464 174.175 174.700 -0.103 0.000 1.587 34 T CA -0.611 61.464 62.100 -0.042 0.000 1.066 34 T CB 1.581 70.468 68.868 0.032 0.000 1.414 34 T HN -0.047 nan 8.240 nan 0.000 0.488 35 K N 1.055 121.311 120.400 -0.241 0.000 2.404 35 K HA 0.230 4.550 4.320 -0.000 0.000 0.194 35 K C 0.829 177.362 176.600 -0.112 0.000 1.023 35 K CA -0.071 55.923 56.287 -0.488 0.000 1.094 35 K CB 0.418 32.490 32.500 -0.713 0.000 0.841 35 K HN 0.465 nan 8.250 nan 0.000 0.523 36 S N 1.569 117.267 115.700 -0.002 0.000 2.564 36 S HA 0.133 4.603 4.470 -0.000 0.000 0.278 36 S C -1.758 172.949 174.600 0.178 0.000 1.333 36 S CA -1.402 56.843 58.200 0.074 0.000 1.048 36 S CB 0.743 63.975 63.200 0.054 0.000 0.900 36 S HN -0.059 nan 8.310 nan 0.000 0.505 37 P HA 0.074 nan 4.420 nan 0.000 0.237 37 P C 0.182 177.663 177.300 0.300 0.000 1.178 37 P CA 0.250 63.459 63.100 0.182 0.000 0.766 37 P CB -0.072 31.690 31.700 0.102 0.000 0.876 38 S N 0.346 116.182 115.700 0.225 0.000 2.474 38 S HA 0.169 4.638 4.470 -0.000 0.000 0.276 38 S C 1.043 175.672 174.600 0.048 0.000 1.227 38 S CA -0.677 57.606 58.200 0.138 0.000 1.050 38 S CB 0.064 63.299 63.200 0.058 0.000 0.939 38 S HN -0.113 nan 8.310 nan 0.000 0.490 39 L N 6.043 127.221 121.223 -0.076 0.000 2.217 39 L HA 0.090 4.430 4.340 -0.000 0.000 0.211 39 L C 1.784 178.499 176.870 -0.257 0.000 1.107 39 L CA 1.666 56.250 54.840 -0.427 0.000 0.783 39 L CB -0.539 41.325 42.059 -0.324 0.000 0.919 39 L HN 0.634 nan 8.230 nan 0.000 0.442 40 N N 0.191 118.821 118.700 -0.117 0.000 2.216 40 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 40 N C 1.861 177.328 175.510 -0.072 0.000 1.017 40 N CA 1.323 54.324 53.050 -0.083 0.000 0.861 40 N CB -0.308 38.155 38.487 -0.041 0.000 0.986 40 N HN 0.502 nan 8.380 nan 0.000 0.428 41 A N 1.189 123.978 122.820 -0.052 0.000 1.902 41 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 41 A C 2.381 179.937 177.584 -0.046 0.000 1.181 41 A CA 1.969 53.989 52.037 -0.028 0.000 0.623 41 A CB -0.829 18.176 19.000 0.007 0.000 0.818 41 A HN 0.306 nan 8.150 nan 0.000 0.443 42 A N -0.361 122.399 122.820 -0.100 0.000 1.902 42 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 42 A C 2.108 179.628 177.584 -0.107 0.000 1.181 42 A CA 2.006 53.971 52.037 -0.121 0.000 0.623 42 A CB -0.433 18.355 19.000 -0.354 0.000 0.818 42 A HN 0.526 nan 8.150 nan 0.000 0.443 43 K N -0.489 119.832 120.400 -0.132 0.000 2.097 43 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 43 K C 2.452 179.025 176.600 -0.045 0.000 1.049 43 K CA 1.283 57.520 56.287 -0.083 0.000 0.933 43 K CB -0.176 32.276 32.500 -0.081 0.000 0.717 43 K HN 0.456 nan 8.250 nan 0.000 0.442 44 S N 0.749 116.424 115.700 -0.041 0.000 2.355 44 S HA -0.148 4.321 4.470 -0.000 0.000 0.222 44 S C 1.748 176.341 174.600 -0.010 0.000 1.031 44 S CA 1.160 59.346 58.200 -0.022 0.000 0.993 44 S CB -0.104 63.084 63.200 -0.019 0.000 0.859 44 S HN 0.203 nan 8.310 nan 0.000 0.453 45 E N 0.874 121.070 120.200 -0.006 0.000 2.110 45 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 45 E C 2.089 178.703 176.600 0.024 0.000 0.988 45 E CA 0.857 57.265 56.400 0.013 0.000 0.804 45 E CB -0.606 29.108 29.700 0.022 0.000 0.745 45 E HN 0.476 nan 8.360 nan 0.000 0.458 46 L N 1.978 123.209 121.223 0.014 0.000 2.017 46 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 46 L C 1.542 178.412 176.870 0.001 0.000 1.073 46 L CA 1.951 56.800 54.840 0.016 0.000 0.745 46 L CB -0.523 41.540 42.059 0.007 0.000 0.894 46 L HN -0.101 nan 8.230 nan 0.000 0.432 47 D N -0.302 120.096 120.400 -0.005 0.000 2.144 47 D HA -0.239 4.401 4.640 -0.000 0.000 0.199 47 D C 2.119 178.416 176.300 -0.005 0.000 0.984 47 D CA 1.497 55.493 54.000 -0.006 0.000 0.834 47 D CB -0.119 40.675 40.800 -0.009 0.000 0.955 47 D HN 0.437 nan 8.370 nan 0.000 0.465 48 K N 0.748 121.148 120.400 -0.001 0.000 2.057 48 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 48 K C 1.973 178.574 176.600 0.001 0.000 1.049 48 K CA 1.402 57.690 56.287 0.002 0.000 0.931 48 K CB -0.055 32.449 32.500 0.006 0.000 0.714 48 K HN 0.032 nan 8.250 nan 0.000 0.440 49 A N 0.948 123.770 122.820 0.002 0.000 1.930 49 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 49 A C 1.956 179.520 177.584 -0.034 0.000 1.175 49 A CA 1.173 53.201 52.037 -0.015 0.000 0.627 49 A CB -0.312 18.669 19.000 -0.033 0.000 0.815 49 A HN 0.320 nan 8.150 nan 0.000 0.443 50 I N -1.662 118.892 120.570 -0.026 0.000 2.703 50 I HA 0.115 4.285 4.170 -0.000 0.000 0.259 50 I C 1.840 177.950 176.117 -0.012 0.000 1.151 50 I CA 1.403 62.689 61.300 -0.022 0.000 1.470 50 I CB -1.478 36.512 38.000 -0.017 0.000 1.112 50 I HN 0.522 nan 8.210 nan 0.000 0.437 51 G N 2.596 111.391 108.800 -0.009 0.000 2.131 51 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.223 51 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.223 51 G C 0.354 175.251 174.900 -0.005 0.000 0.990 51 G CA 0.383 45.480 45.100 -0.006 0.000 0.671 51 G HN 0.609 nan 8.290 nan 0.000 0.521 52 R N -2.235 118.262 120.500 -0.005 0.000 2.752 52 R HA 0.492 4.832 4.340 -0.000 0.000 0.277 52 R C -1.262 175.035 176.300 -0.005 0.000 1.024 52 R CA -0.969 55.129 56.100 -0.004 0.000 0.866 52 R CB 0.040 30.339 30.300 -0.003 0.000 1.278 52 R HN 0.010 nan 8.270 nan 0.000 0.473 53 N N 0.641 119.339 118.700 -0.004 0.000 2.448 53 N HA 0.069 4.809 4.740 -0.000 0.000 0.250 53 N C 0.554 176.062 175.510 -0.004 0.000 1.136 53 N CA 0.256 53.303 53.050 -0.005 0.000 0.953 53 N CB 1.322 39.806 38.487 -0.005 0.000 1.251 53 N HN 0.664 nan 8.380 nan 0.000 0.502 54 T N 0.025 114.576 114.554 -0.005 0.000 3.054 54 T HA -0.001 4.349 4.350 -0.000 0.000 0.259 54 T C 0.974 175.672 174.700 -0.002 0.000 1.092 54 T CA 0.288 62.387 62.100 -0.002 0.000 1.121 54 T CB -0.153 68.715 68.868 -0.000 0.000 0.912 54 T HN 0.527 nan 8.240 nan 0.000 0.489 55 N N 0.737 119.432 118.700 -0.008 0.000 2.782 55 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 55 N C 0.955 176.460 175.510 -0.009 0.000 1.101 55 N CA 1.543 54.588 53.050 -0.009 0.000 0.764 55 N CB -1.604 36.881 38.487 -0.004 0.000 1.122 55 N HN 1.232 nan 8.380 nan 0.000 0.561 56 G N -2.858 105.936 108.800 -0.010 0.000 2.159 56 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.256 56 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.256 56 G C -0.125 174.786 174.900 0.019 0.000 0.977 56 G CA 0.399 45.495 45.100 -0.006 0.000 0.652 56 G HN 1.031 nan 8.290 nan 0.000 0.531 57 V N 1.737 121.663 119.914 0.019 0.000 2.709 57 V HA 0.810 4.930 4.120 -0.000 0.000 0.308 57 V C 0.411 176.520 176.094 0.025 0.000 1.062 57 V CA -0.415 61.902 62.300 0.029 0.000 0.901 57 V CB 1.955 33.792 31.823 0.022 0.000 1.003 57 V HN 0.785 nan 8.190 nan 0.000 0.425 58 I N 0.727 121.317 120.570 0.033 0.000 3.145 58 I HA 0.886 5.056 4.170 -0.000 0.000 0.313 58 I C 0.190 176.323 176.117 0.026 0.000 1.122 58 I CA -0.622 60.694 61.300 0.026 0.000 0.987 58 I CB 2.577 40.594 38.000 0.029 0.000 1.236 58 I HN 0.664 nan 8.210 nan 0.000 0.453 59 T N -0.887 113.680 114.554 0.021 0.000 2.862 59 T HA 0.302 4.652 4.350 -0.000 0.000 0.276 59 T C 0.807 175.522 174.700 0.025 0.000 0.974 59 T CA -0.332 61.780 62.100 0.020 0.000 0.966 59 T CB 1.699 70.576 68.868 0.014 0.000 1.072 59 T HN 0.922 nan 8.240 nan 0.000 0.538 60 K N 0.100 120.513 120.400 0.021 0.000 2.057 60 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 60 K C 1.500 178.119 176.600 0.031 0.000 1.049 60 K CA 1.860 58.161 56.287 0.024 0.000 0.931 60 K CB -0.426 32.083 32.500 0.014 0.000 0.714 60 K HN 0.600 nan 8.250 nan 0.000 0.440 61 D N 0.694 121.109 120.400 0.025 0.000 2.117 61 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 61 D C 1.653 177.974 176.300 0.035 0.000 0.987 61 D CA 1.237 55.253 54.000 0.027 0.000 0.829 61 D CB -0.017 40.792 40.800 0.016 0.000 0.961 61 D HN 0.374 nan 8.370 nan 0.000 0.460 62 E N 0.315 120.532 120.200 0.028 0.000 2.077 62 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 62 E C 2.094 178.717 176.600 0.038 0.000 0.989 62 E CA 1.018 57.433 56.400 0.024 0.000 0.800 62 E CB -0.080 29.628 29.700 0.013 0.000 0.746 62 E HN 0.216 nan 8.360 nan 0.000 0.452 63 A N 1.334 124.186 122.820 0.053 0.000 1.902 63 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 63 A C 1.915 179.585 177.584 0.143 0.000 1.181 63 A CA 1.552 53.638 52.037 0.081 0.000 0.623 63 A CB -0.394 18.648 19.000 0.070 0.000 0.818 63 A HN 0.169 nan 8.150 nan 0.000 0.443 64 E N -0.720 119.563 120.200 0.138 0.000 2.150 64 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 64 E C 2.068 178.793 176.600 0.208 0.000 0.985 64 E CA 1.230 57.758 56.400 0.213 0.000 0.814 64 E CB -0.071 29.710 29.700 0.135 0.000 0.752 64 E HN 0.669 nan 8.360 nan 0.000 0.466 65 K N 0.937 121.410 120.400 0.122 0.000 2.057 65 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 65 K C 2.072 178.738 176.600 0.109 0.000 1.050 65 K CA 0.749 57.091 56.287 0.091 0.000 0.935 65 K CB 0.020 32.546 32.500 0.043 0.000 0.715 65 K HN 0.060 nan 8.250 nan 0.000 0.439 66 L N 0.273 121.550 121.223 0.091 0.000 2.083 66 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 66 L C 2.401 179.430 176.870 0.265 0.000 1.083 66 L CA 0.958 55.831 54.840 0.055 0.000 0.752 66 L CB -0.469 41.510 42.059 -0.134 0.000 0.899 66 L HN 0.226 nan 8.230 nan 0.000 0.433 67 F N 1.296 121.348 119.950 0.169 0.000 2.134 67 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 67 F C 2.420 178.407 175.800 0.311 0.000 1.097 67 F CA 1.383 59.550 58.000 0.279 0.000 1.264 67 F CB -0.487 38.667 39.000 0.257 0.000 1.001 67 F HN 0.094 nan 8.300 nan 0.000 0.479 68 N N 0.553 119.392 118.700 0.231 0.000 2.104 68 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 68 N C 1.867 177.444 175.510 0.112 0.000 1.024 68 N CA 1.623 54.768 53.050 0.159 0.000 0.853 68 N CB -0.508 38.044 38.487 0.107 0.000 1.008 68 N HN 0.521 nan 8.380 nan 0.000 0.424 69 Q N 0.219 120.090 119.800 0.118 0.000 2.079 69 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 69 Q C 1.104 177.166 176.000 0.102 0.000 0.974 69 Q CA 1.038 56.896 55.803 0.092 0.000 0.840 69 Q CB 0.020 28.807 28.738 0.082 0.000 0.898 69 Q HN 0.326 nan 8.270 nan 0.000 0.430 70 D N -0.136 120.369 120.400 0.175 0.000 2.144 70 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 70 D C 1.948 178.351 176.300 0.171 0.000 0.978 70 D CA 0.799 54.916 54.000 0.194 0.000 0.833 70 D CB -0.056 40.952 40.800 0.347 0.000 0.961 70 D HN 0.042 nan 8.370 nan 0.000 0.470 71 V N 1.222 121.178 119.914 0.071 0.000 2.295 71 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 71 V C 2.209 178.259 176.094 -0.073 0.000 1.049 71 V CA 1.681 63.906 62.300 -0.125 0.000 1.024 71 V CB -0.387 31.033 31.823 -0.671 0.000 0.648 71 V HN 0.104 nan 8.190 nan 0.000 0.447 72 D N 0.418 120.804 120.400 -0.024 0.000 2.106 72 D HA -0.190 4.450 4.640 -0.000 0.000 0.191 72 D C 2.178 178.470 176.300 -0.014 0.000 0.997 72 D CA 1.908 55.906 54.000 -0.003 0.000 0.834 72 D CB -0.153 40.664 40.800 0.029 0.000 0.956 72 D HN 0.376 nan 8.370 nan 0.000 0.448 73 A N 0.639 123.460 122.820 0.000 0.000 1.933 73 A HA -0.019 4.300 4.320 -0.000 0.000 0.218 73 A C 2.395 179.958 177.584 -0.036 0.000 1.175 73 A CA 2.493 54.521 52.037 -0.015 0.000 0.628 73 A CB -0.885 18.111 19.000 -0.007 0.000 0.814 73 A HN 0.321 nan 8.150 nan 0.000 0.444 74 A N -0.374 122.435 122.820 -0.019 0.000 1.865 74 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 74 A C 2.241 179.771 177.584 -0.089 0.000 1.191 74 A CA 2.022 54.043 52.037 -0.026 0.000 0.623 74 A CB -1.080 17.963 19.000 0.071 0.000 0.826 74 A HN 0.477 nan 8.150 nan 0.000 0.444 75 V N -0.088 119.764 119.914 -0.103 0.000 2.295 75 V HA -0.222 3.897 4.120 -0.000 0.000 0.246 75 V C 2.708 178.688 176.094 -0.191 0.000 1.049 75 V CA 2.018 64.209 62.300 -0.183 0.000 1.024 75 V CB -0.897 30.850 31.823 -0.126 0.000 0.648 75 V HN 0.412 nan 8.190 nan 0.000 0.447 76 R N 0.747 121.180 120.500 -0.112 0.000 2.096 76 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 76 R C 2.440 178.679 176.300 -0.101 0.000 1.127 76 R CA 1.515 57.560 56.100 -0.092 0.000 0.968 76 R CB -1.410 28.858 30.300 -0.053 0.000 0.861 76 R HN 0.579 nan 8.270 nan 0.000 0.440 77 G N 0.691 109.431 108.800 -0.099 0.000 2.418 77 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.217 77 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.217 77 G C 1.675 176.505 174.900 -0.117 0.000 1.158 77 G CA 0.577 45.622 45.100 -0.092 0.000 0.771 77 G HN 0.270 nan 8.290 nan 0.000 0.545 78 I N 0.476 120.941 120.570 -0.175 0.000 2.163 78 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 78 I C 2.676 178.673 176.117 -0.199 0.000 1.085 78 I CA 0.880 62.045 61.300 -0.224 0.000 1.347 78 I CB -0.153 37.588 38.000 -0.431 0.000 1.044 78 I HN 0.132 nan 8.210 nan 0.000 0.408 79 L N -0.094 120.998 121.223 -0.219 0.000 2.191 79 L HA -0.166 4.173 4.340 -0.000 0.000 0.212 79 L C 2.363 179.190 176.870 -0.071 0.000 1.103 79 L CA 1.172 55.932 54.840 -0.134 0.000 0.769 79 L CB -0.571 41.421 42.059 -0.113 0.000 0.908 79 L HN 0.201 nan 8.230 nan 0.000 0.438 80 R N -0.404 120.053 120.500 -0.070 0.000 2.297 80 R HA 0.036 4.376 4.340 -0.000 0.000 0.197 80 R C 0.668 176.945 176.300 -0.039 0.000 0.943 80 R CA -0.081 55.992 56.100 -0.045 0.000 1.038 80 R CB -0.095 30.179 30.300 -0.043 0.000 0.957 80 R HN 0.225 nan 8.270 nan 0.000 0.484 81 N N 0.588 119.260 118.700 -0.047 0.000 2.422 81 N HA 0.111 4.851 4.740 -0.000 0.000 0.266 81 N C 0.366 175.865 175.510 -0.017 0.000 1.007 81 N CA 0.026 53.057 53.050 -0.033 0.000 0.941 81 N CB 1.739 40.202 38.487 -0.040 0.000 1.115 81 N HN 0.010 nan 8.380 nan 0.000 0.492 82 A N 4.384 127.199 122.820 -0.009 0.000 2.019 82 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 82 A C 1.799 179.387 177.584 0.008 0.000 1.164 82 A CA 1.412 53.450 52.037 0.000 0.000 0.644 82 A CB -0.030 18.971 19.000 0.001 0.000 0.805 82 A HN 0.768 nan 8.150 nan 0.000 0.449 83 K N -0.588 119.816 120.400 0.007 0.000 2.243 83 K HA 0.246 4.566 4.320 -0.000 0.000 0.201 83 K C 1.598 178.212 176.600 0.023 0.000 1.051 83 K CA 0.614 56.911 56.287 0.016 0.000 0.970 83 K CB -0.099 32.412 32.500 0.019 0.000 0.755 83 K HN 0.420 nan 8.250 nan 0.000 0.465 84 L N 0.763 121.993 121.223 0.012 0.000 2.168 84 L HA 0.012 4.351 4.340 -0.000 0.000 0.203 84 L C 2.473 179.373 176.870 0.050 0.000 1.078 84 L CA 0.757 55.609 54.840 0.021 0.000 0.780 84 L CB -0.249 41.797 42.059 -0.022 0.000 0.939 84 L HN 0.109 nan 8.230 nan 0.000 0.451 85 K N 0.698 121.116 120.400 0.029 0.000 2.074 85 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 85 K C -0.582 176.086 176.600 0.113 0.000 1.048 85 K CA 1.689 58.012 56.287 0.060 0.000 0.926 85 K CB -0.767 31.746 32.500 0.022 0.000 0.713 85 K HN 0.183 nan 8.250 nan 0.000 0.444 86 P HA -0.112 nan 4.420 nan 0.000 0.218 86 P C 1.501 178.848 177.300 0.079 0.000 1.149 86 P CA 0.969 64.110 63.100 0.068 0.000 0.817 86 P CB -0.019 31.707 31.700 0.043 0.000 0.785 87 V N -1.009 118.960 119.914 0.092 0.000 2.307 87 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 87 V C 2.520 178.682 176.094 0.114 0.000 1.045 87 V CA 1.699 64.055 62.300 0.093 0.000 1.024 87 V CB -1.563 30.314 31.823 0.091 0.000 0.651 87 V HN -0.018 nan 8.190 nan 0.000 0.449 88 Y N 1.512 121.823 120.300 0.018 0.000 2.128 88 Y HA -0.268 4.281 4.550 -0.002 0.000 0.284 88 Y C 2.348 178.259 175.900 0.019 0.000 1.154 88 Y CA 2.136 60.244 58.100 0.014 0.000 1.149 88 Y CB -0.313 38.147 38.460 0.000 0.000 0.976 88 Y HN 0.292 nan 8.280 nan 0.000 0.505 89 D N -0.819 119.666 120.400 0.141 0.000 2.218 89 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 89 D C 2.336 178.629 176.300 -0.011 0.000 0.976 89 D CA 1.471 55.502 54.000 0.052 0.000 0.853 89 D CB -0.360 40.497 40.800 0.095 0.000 0.939 89 D HN 0.495 nan 8.370 nan 0.000 0.481 90 S N -0.723 114.981 115.700 0.006 0.000 2.522 90 S HA 0.023 4.493 4.470 -0.000 0.000 0.227 90 S C 0.997 175.604 174.600 0.012 0.000 0.986 90 S CA -0.103 58.104 58.200 0.012 0.000 0.929 90 S CB -0.112 63.106 63.200 0.029 0.000 0.769 90 S HN 0.088 nan 8.310 nan 0.000 0.529 91 L N 2.889 124.085 121.223 -0.044 0.000 2.421 91 L HA 0.375 4.715 4.340 -0.000 0.000 0.263 91 L C 0.567 177.371 176.870 -0.110 0.000 1.122 91 L CA -0.939 53.874 54.840 -0.045 0.000 0.804 91 L CB 0.493 42.482 42.059 -0.117 0.000 1.150 91 L HN 0.370 nan 8.230 nan 0.000 0.457 92 D N 0.987 121.331 120.400 -0.094 0.000 2.377 92 D HA 0.092 4.732 4.640 -0.000 0.000 0.245 92 D C 0.750 176.947 176.300 -0.173 0.000 1.196 92 D CA -0.162 53.767 54.000 -0.118 0.000 0.962 92 D CB 1.414 42.142 40.800 -0.121 0.000 1.127 92 D HN 0.571 nan 8.370 nan 0.000 0.471 93 A N 0.769 123.509 122.820 -0.134 0.000 1.940 93 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 93 A C 2.339 179.837 177.584 -0.144 0.000 1.176 93 A CA 1.506 53.476 52.037 -0.111 0.000 0.631 93 A CB -0.844 18.139 19.000 -0.029 0.000 0.814 93 A HN 0.444 nan 8.150 nan 0.000 0.446 94 V N -0.119 119.645 119.914 -0.250 0.000 2.270 94 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 94 V C 2.603 178.427 176.094 -0.450 0.000 1.043 94 V CA 2.175 64.170 62.300 -0.508 0.000 1.014 94 V CB -0.831 30.561 31.823 -0.718 0.000 0.645 94 V HN 0.527 nan 8.190 nan 0.000 0.447 95 R N -0.180 120.102 120.500 -0.364 0.000 2.105 95 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 95 R C 2.519 178.706 176.300 -0.188 0.000 1.135 95 R CA 1.533 57.461 56.100 -0.286 0.000 0.967 95 R CB -0.398 29.719 30.300 -0.304 0.000 0.861 95 R HN 0.471 nan 8.270 nan 0.000 0.442 96 R N 0.257 120.629 120.500 -0.213 0.000 2.105 96 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 96 R C 2.311 178.616 176.300 0.008 0.000 1.135 96 R CA 1.483 57.463 56.100 -0.199 0.000 0.967 96 R CB -0.367 29.674 30.300 -0.432 0.000 0.861 96 R HN 0.235 nan 8.270 nan 0.000 0.442 97 A N 0.981 123.782 122.820 -0.031 0.000 1.930 97 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 97 A C 2.338 179.936 177.584 0.023 0.000 1.175 97 A CA 1.544 53.607 52.037 0.043 0.000 0.627 97 A CB -0.536 18.561 19.000 0.161 0.000 0.815 97 A HN 0.400 nan 8.150 nan 0.000 0.443 98 A N -0.072 122.728 122.820 -0.035 0.000 1.902 98 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 98 A C 2.481 180.085 177.584 0.034 0.000 1.181 98 A CA 1.994 54.044 52.037 0.020 0.000 0.623 98 A CB -0.939 18.061 19.000 -0.001 0.000 0.818 98 A HN 1.022 nan 8.150 nan 0.000 0.443 99 A N -0.078 122.765 122.820 0.039 0.000 1.930 99 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 99 A C 2.089 179.699 177.584 0.043 0.000 1.175 99 A CA 1.460 53.526 52.037 0.048 0.000 0.627 99 A CB -0.585 18.509 19.000 0.157 0.000 0.815 99 A HN 0.504 nan 8.150 nan 0.000 0.443 100 I N -0.077 120.544 120.570 0.085 0.000 2.252 100 I HA -0.247 3.922 4.170 -0.000 0.000 0.245 100 I C 2.511 178.658 176.117 0.049 0.000 1.102 100 I CA 1.292 62.620 61.300 0.048 0.000 1.385 100 I CB -0.461 37.561 38.000 0.037 0.000 1.064 100 I HN 0.410 nan 8.210 nan 0.000 0.414 101 N N 1.467 120.192 118.700 0.042 0.000 2.043 101 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 101 N C 1.988 177.556 175.510 0.096 0.000 1.037 101 N CA 1.822 54.914 53.050 0.070 0.000 0.851 101 N CB -0.126 38.421 38.487 0.101 0.000 1.027 101 N HN 0.266 nan 8.380 nan 0.000 0.422 102 M N 0.047 119.637 119.600 -0.016 0.000 2.108 102 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 102 M C 2.245 178.446 176.300 -0.166 0.000 1.066 102 M CA 1.236 56.409 55.300 -0.211 0.000 1.107 102 M CB -0.229 32.106 32.600 -0.441 0.000 1.356 102 M HN -0.032 nan 8.290 nan 0.000 0.406 103 V N -0.332 119.528 119.914 -0.091 0.000 2.358 103 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 103 V C 2.076 178.182 176.094 0.020 0.000 1.047 103 V CA 1.763 64.022 62.300 -0.068 0.000 1.035 103 V CB -0.713 31.070 31.823 -0.065 0.000 0.658 103 V HN 0.377 nan 8.190 nan 0.000 0.452 104 F N 0.565 120.480 119.950 -0.059 0.000 2.161 104 F HA -0.258 4.268 4.527 -0.001 0.000 0.300 104 F C 2.551 178.354 175.800 0.006 0.000 1.089 104 F CA 2.401 60.395 58.000 -0.011 0.000 1.282 104 F CB -0.083 38.937 39.000 0.033 0.000 1.010 104 F HN 0.144 nan 8.300 nan 0.000 0.485 105 Q N 0.061 120.015 119.800 0.256 0.000 2.062 105 Q HA -0.164 4.175 4.340 -0.000 0.000 0.196 105 Q C 2.091 178.117 176.000 0.042 0.000 0.967 105 Q CA 1.837 57.752 55.803 0.187 0.000 0.832 105 Q CB -0.102 28.779 28.738 0.239 0.000 0.899 105 Q HN 0.612 nan 8.270 nan 0.000 0.442 106 M N -2.108 117.467 119.600 -0.042 0.000 2.382 106 M HA 0.367 4.846 4.480 -0.000 0.000 0.247 106 M C 0.457 176.710 176.300 -0.077 0.000 1.104 106 M CA 0.734 55.991 55.300 -0.072 0.000 1.030 106 M CB 1.083 33.603 32.600 -0.134 0.000 1.424 106 M HN 0.116 nan 8.290 nan 0.000 0.486 107 G N 2.694 111.439 108.800 -0.093 0.000 2.722 107 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.686 107 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.686 107 G C -0.009 174.837 174.900 -0.089 0.000 1.282 107 G CA 0.108 45.155 45.100 -0.089 0.000 0.817 107 G HN 0.721 nan 8.290 nan 0.000 0.605 108 E N -0.128 120.024 120.200 -0.080 0.000 2.110 108 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 108 E C 2.238 178.807 176.600 -0.052 0.000 0.988 108 E CA 2.212 58.568 56.400 -0.074 0.000 0.804 108 E CB -0.312 29.346 29.700 -0.070 0.000 0.745 108 E HN 0.655 nan 8.360 nan 0.000 0.458 109 T N 0.145 114.676 114.554 -0.038 0.000 2.708 109 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 109 T C 1.899 176.607 174.700 0.013 0.000 1.037 109 T CA 1.198 63.291 62.100 -0.012 0.000 1.146 109 T CB -0.877 67.984 68.868 -0.012 0.000 0.865 109 T HN 0.422 nan 8.240 nan 0.000 0.435 110 G N 1.501 110.304 108.800 0.005 0.000 2.480 110 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 110 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 110 G C 1.720 176.661 174.900 0.069 0.000 1.200 110 G CA 1.075 46.206 45.100 0.052 0.000 0.782 110 G HN 0.434 nan 8.290 nan 0.000 0.554 111 V N 1.739 121.587 119.914 -0.111 0.000 2.332 111 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 111 V C 3.327 179.405 176.094 -0.026 0.000 1.055 111 V CA 1.987 64.139 62.300 -0.248 0.000 1.038 111 V CB -0.949 30.695 31.823 -0.297 0.000 0.651 111 V HN 0.490 nan 8.190 nan 0.000 0.450 112 A N 0.524 123.349 122.820 0.008 0.000 2.125 112 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 112 A C 2.221 179.865 177.584 0.101 0.000 1.156 112 A CA 1.565 53.627 52.037 0.042 0.000 0.671 112 A CB -0.860 18.148 19.000 0.014 0.000 0.794 112 A HN 0.574 nan 8.150 nan 0.000 0.459 113 G N -2.069 106.826 108.800 0.159 0.000 2.848 113 G HA2 0.151 4.111 3.960 -0.000 0.000 0.208 113 G HA3 0.151 4.111 3.960 -0.000 0.000 0.208 113 G C 0.261 175.271 174.900 0.183 0.000 1.152 113 G CA -0.077 45.115 45.100 0.153 0.000 0.789 113 G HN 0.351 nan 8.290 nan 0.000 0.531 114 F N 2.033 121.976 119.950 -0.011 0.000 2.833 114 F HA 0.248 4.774 4.527 -0.002 0.000 0.327 114 F C 1.976 177.781 175.800 0.009 0.000 1.184 114 F CA -0.691 57.311 58.000 0.002 0.000 1.328 114 F CB -0.526 38.466 39.000 -0.012 0.000 1.440 114 F HN -0.076 nan 8.300 nan 0.000 0.569 115 T N -0.175 114.449 114.554 0.118 0.000 2.592 115 T HA -0.283 4.067 4.350 -0.000 0.000 0.267 115 T C 2.071 176.811 174.700 0.067 0.000 1.060 115 T CA 2.022 64.167 62.100 0.075 0.000 1.167 115 T CB -0.097 68.792 68.868 0.035 0.000 0.863 115 T HN 0.355 nan 8.240 nan 0.000 0.431 116 N N 0.920 119.648 118.700 0.047 0.000 2.104 116 N HA -0.054 4.686 4.740 -0.000 0.000 0.190 116 N C 2.215 177.764 175.510 0.065 0.000 1.024 116 N CA 1.194 54.267 53.050 0.038 0.000 0.853 116 N CB -0.612 37.883 38.487 0.013 0.000 1.008 116 N HN 0.276 nan 8.380 nan 0.000 0.424 117 S N 1.226 116.996 115.700 0.117 0.000 2.383 117 S HA 0.059 4.528 4.470 -0.000 0.000 0.227 117 S C 2.174 176.853 174.600 0.132 0.000 1.026 117 S CA 0.487 58.781 58.200 0.156 0.000 0.981 117 S CB -0.187 63.180 63.200 0.278 0.000 0.818 117 S HN 0.231 nan 8.310 nan 0.000 0.472 118 L N 1.027 122.328 121.223 0.128 0.000 2.012 118 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 118 L C 2.724 179.632 176.870 0.062 0.000 1.073 118 L CA 1.498 56.395 54.840 0.094 0.000 0.748 118 L CB -0.483 41.626 42.059 0.084 0.000 0.891 118 L HN 0.265 nan 8.230 nan 0.000 0.431 119 R N 0.211 120.739 120.500 0.046 0.000 2.075 119 R HA -0.153 4.186 4.340 -0.000 0.000 0.232 119 R C 2.330 178.624 176.300 -0.009 0.000 1.126 119 R CA 1.440 57.549 56.100 0.015 0.000 0.963 119 R CB -0.146 30.160 30.300 0.010 0.000 0.858 119 R HN 0.246 nan 8.270 nan 0.000 0.435 120 M N 0.413 120.014 119.600 0.002 0.000 2.159 120 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 120 M C 2.149 178.411 176.300 -0.063 0.000 1.063 120 M CA 1.491 56.771 55.300 -0.033 0.000 1.110 120 M CB -0.084 32.517 32.600 0.003 0.000 1.374 120 M HN 0.193 nan 8.290 nan 0.000 0.411 121 L N -0.556 120.684 121.223 0.028 0.000 2.017 121 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 121 L C 2.605 179.465 176.870 -0.016 0.000 1.073 121 L CA 1.493 56.388 54.840 0.091 0.000 0.745 121 L CB -0.671 41.503 42.059 0.192 0.000 0.894 121 L HN 0.371 nan 8.230 nan 0.000 0.432 122 Q N 0.094 119.889 119.800 -0.007 0.000 2.135 122 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 122 Q C 1.973 177.908 176.000 -0.108 0.000 0.981 122 Q CA 1.671 57.459 55.803 -0.025 0.000 0.856 122 Q CB 0.065 28.800 28.738 -0.005 0.000 0.902 122 Q HN 0.518 nan 8.270 nan 0.000 0.425 123 Q N -0.279 119.427 119.800 -0.157 0.000 2.444 123 Q HA 0.038 4.378 4.340 -0.000 0.000 0.206 123 Q C -0.431 175.344 176.000 -0.375 0.000 0.948 123 Q CA 0.289 55.969 55.803 -0.205 0.000 0.946 123 Q CB 0.467 29.106 28.738 -0.164 0.000 1.027 123 Q HN 0.213 nan 8.270 nan 0.000 0.513 124 K N -0.018 119.995 120.400 -0.645 0.000 3.230 124 K HA -0.201 4.119 4.320 -0.000 0.000 0.285 124 K C -0.647 175.128 176.600 -1.376 0.000 1.196 124 K CA 0.501 55.924 56.287 -1.440 0.000 0.838 124 K CB -1.392 30.526 32.500 -0.970 0.000 1.262 124 K HN 0.214 nan 8.250 nan 0.000 0.492 125 R N 0.465 120.518 120.500 -0.746 0.000 3.235 125 R HA 0.107 4.447 4.340 -0.000 0.000 0.232 125 R C 0.759 176.949 176.300 -0.183 0.000 1.475 125 R CA -0.285 55.583 56.100 -0.387 0.000 1.405 125 R CB -0.260 29.918 30.300 -0.205 0.000 1.266 125 R HN 0.267 nan 8.270 nan 0.000 0.650 126 W N 0.718 122.019 121.300 0.001 0.000 2.333 126 W HA -0.200 4.460 4.660 0.001 0.000 0.316 126 W C 1.307 177.831 176.519 0.009 0.000 1.215 126 W CA 0.499 57.846 57.345 0.003 0.000 1.278 126 W CB -0.083 29.374 29.460 -0.005 0.000 1.154 126 W HN 0.371 nan 8.180 nan 0.000 0.486 127 D N 0.235 120.767 120.400 0.220 0.000 2.117 127 D HA -0.157 4.482 4.640 -0.000 0.000 0.197 127 D C 1.814 178.165 176.300 0.086 0.000 0.987 127 D CA 1.537 55.615 54.000 0.129 0.000 0.829 127 D CB -0.549 40.305 40.800 0.090 0.000 0.961 127 D HN 0.320 nan 8.370 nan 0.000 0.460 128 E N 0.455 120.691 120.200 0.060 0.000 2.072 128 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 128 E C 2.104 178.740 176.600 0.060 0.000 0.985 128 E CA 0.940 57.362 56.400 0.037 0.000 0.801 128 E CB -0.059 29.644 29.700 0.005 0.000 0.750 128 E HN 0.202 nan 8.360 nan 0.000 0.452 129 A N 1.586 124.462 122.820 0.094 0.000 1.902 129 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 129 A C 2.404 180.073 177.584 0.141 0.000 1.181 129 A CA 1.694 53.808 52.037 0.128 0.000 0.623 129 A CB -0.656 18.456 19.000 0.187 0.000 0.818 129 A HN 0.295 nan 8.150 nan 0.000 0.443 130 A N -0.632 122.270 122.820 0.137 0.000 1.902 130 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 130 A C 2.235 179.849 177.584 0.050 0.000 1.181 130 A CA 1.862 53.965 52.037 0.110 0.000 0.623 130 A CB -0.927 18.131 19.000 0.097 0.000 0.818 130 A HN 0.400 nan 8.150 nan 0.000 0.443 131 V N 1.078 121.010 119.914 0.030 0.000 2.427 131 V HA -0.228 3.891 4.120 -0.000 0.000 0.248 131 V C 2.480 178.568 176.094 -0.009 0.000 1.051 131 V CA 2.030 64.321 62.300 -0.016 0.000 1.048 131 V CB -0.891 30.927 31.823 -0.008 0.000 0.666 131 V HN 0.741 nan 8.190 nan 0.000 0.456 132 N N 0.218 118.939 118.700 0.035 0.000 2.188 132 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 132 N C 1.862 177.427 175.510 0.092 0.000 1.018 132 N CA 1.221 54.298 53.050 0.044 0.000 0.858 132 N CB -0.024 38.498 38.487 0.058 0.000 0.989 132 N HN 0.428 nan 8.380 nan 0.000 0.426 133 L N 0.739 122.065 121.223 0.171 0.000 2.131 133 L HA -0.077 4.262 4.340 -0.000 0.000 0.210 133 L C 2.426 179.477 176.870 0.302 0.000 1.092 133 L CA 1.048 56.103 54.840 0.359 0.000 0.759 133 L CB -0.299 42.027 42.059 0.445 0.000 0.903 133 L HN 0.156 nan 8.230 nan 0.000 0.435 134 A N -0.610 122.213 122.820 0.006 0.000 2.119 134 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 134 A C 1.272 178.708 177.584 -0.246 0.000 1.153 134 A CA 0.612 52.415 52.037 -0.391 0.000 0.692 134 A CB -0.235 18.272 19.000 -0.822 0.000 0.799 134 A HN 0.243 nan 8.150 nan 0.000 0.458 135 K N 1.887 122.245 120.400 -0.069 0.000 2.502 135 K HA 0.231 4.551 4.320 -0.000 0.000 0.244 135 K C -0.607 176.009 176.600 0.027 0.000 1.249 135 K CA 0.239 56.510 56.287 -0.027 0.000 1.193 135 K CB -0.219 32.260 32.500 -0.036 0.000 1.674 135 K HN 0.515 nan 8.250 nan 0.000 0.302 136 S N -1.153 114.622 115.700 0.125 0.000 2.565 136 S HA 0.264 4.734 4.470 -0.000 0.000 0.269 136 S C 0.520 175.262 174.600 0.238 0.000 1.153 136 S CA -1.177 57.117 58.200 0.157 0.000 0.835 136 S CB 1.935 65.328 63.200 0.321 0.000 1.122 136 S HN 0.492 nan 8.310 nan 0.000 0.462 137 R N -0.140 120.480 120.500 0.199 0.000 2.096 137 R HA -0.122 4.217 4.340 -0.000 0.000 0.235 137 R C 1.833 178.311 176.300 0.295 0.000 1.127 137 R CA 2.010 58.230 56.100 0.199 0.000 0.968 137 R CB -0.479 29.918 30.300 0.162 0.000 0.861 137 R HN 0.787 nan 8.270 nan 0.000 0.440 138 W N 0.753 122.175 121.300 0.203 0.000 2.317 138 W HA -0.318 4.342 4.660 0.001 0.000 0.318 138 W C 1.870 178.508 176.519 0.198 0.000 1.227 138 W CA 1.955 59.433 57.345 0.221 0.000 1.269 138 W CB -1.022 28.642 29.460 0.339 0.000 1.155 138 W HN 0.212 nan 8.180 nan 0.000 0.484 139 Y N 1.537 121.833 120.300 -0.006 0.000 2.200 139 Y HA -0.204 4.346 4.550 -0.000 0.000 0.290 139 Y C 2.156 177.962 175.900 -0.157 0.000 1.137 139 Y CA 2.680 60.590 58.100 -0.316 0.000 1.163 139 Y CB -0.982 37.391 38.460 -0.145 0.000 0.988 139 Y HN 0.021 nan 8.280 nan 0.000 0.518 140 N N -0.596 118.136 118.700 0.053 0.000 2.309 140 N HA -0.166 4.574 4.740 -0.000 0.000 0.182 140 N C 1.638 177.093 175.510 -0.092 0.000 1.018 140 N CA 1.223 54.256 53.050 -0.028 0.000 0.876 140 N CB -0.040 38.496 38.487 0.082 0.000 0.972 140 N HN 0.349 nan 8.380 nan 0.000 0.434 141 Q N -0.514 119.258 119.800 -0.047 0.000 2.123 141 Q HA 0.057 4.396 4.340 -0.000 0.000 0.196 141 Q C 0.540 176.487 176.000 -0.089 0.000 0.958 141 Q CA 1.123 56.906 55.803 -0.033 0.000 0.841 141 Q CB -0.159 28.607 28.738 0.047 0.000 0.915 141 Q HN 0.422 nan 8.270 nan 0.000 0.455 142 T N -1.631 112.829 114.554 -0.156 0.000 3.401 142 T HA 0.303 4.653 4.350 -0.000 0.000 0.341 142 T C -2.289 172.186 174.700 -0.375 0.000 1.674 142 T CA -1.574 60.415 62.100 -0.185 0.000 1.600 142 T CB 1.371 70.203 68.868 -0.060 0.000 0.974 142 T HN -0.077 nan 8.240 nan 0.000 0.672 143 P HA -0.060 nan 4.420 nan 0.000 0.217 143 P C 1.131 178.160 177.300 -0.451 0.000 1.151 143 P CA 0.991 63.668 63.100 -0.705 0.000 0.828 143 P CB 0.233 31.506 31.700 -0.711 0.000 0.788 144 N N -0.110 118.425 118.700 -0.274 0.000 2.142 144 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 144 N C 2.005 177.419 175.510 -0.160 0.000 1.023 144 N CA 0.898 53.837 53.050 -0.185 0.000 0.852 144 N CB -0.814 37.594 38.487 -0.130 0.000 0.998 144 N HN 0.167 nan 8.380 nan 0.000 0.424 145 R N 0.827 121.244 120.500 -0.138 0.000 2.066 145 R HA 0.028 4.368 4.340 -0.000 0.000 0.232 145 R C 1.938 178.190 176.300 -0.080 0.000 1.131 145 R CA 1.262 57.332 56.100 -0.049 0.000 0.955 145 R CB -0.255 30.068 30.300 0.039 0.000 0.851 145 R HN 0.168 nan 8.270 nan 0.000 0.432 146 A N 1.565 124.186 122.820 -0.330 0.000 1.883 146 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 146 A C 2.059 179.483 177.584 -0.267 0.000 1.186 146 A CA 1.810 53.422 52.037 -0.707 0.000 0.624 146 A CB -0.395 17.781 19.000 -1.373 0.000 0.822 146 A HN 0.366 nan 8.150 nan 0.000 0.444 147 K N -0.765 119.549 120.400 -0.143 0.000 2.063 147 K HA -0.139 4.180 4.320 -0.000 0.000 0.208 147 K C 2.347 178.941 176.600 -0.012 0.000 1.048 147 K CA 1.550 57.833 56.287 -0.008 0.000 0.928 147 K CB -0.206 32.283 32.500 -0.018 0.000 0.713 147 K HN 0.402 nan 8.250 nan 0.000 0.442 148 R N 0.388 120.852 120.500 -0.060 0.000 2.081 148 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 148 R C 2.293 178.670 176.300 0.129 0.000 1.131 148 R CA 1.293 57.337 56.100 -0.093 0.000 0.960 148 R CB -0.358 29.741 30.300 -0.335 0.000 0.856 148 R HN 0.032 nan 8.270 nan 0.000 0.436 149 V N 1.200 121.251 119.914 0.229 0.000 2.453 149 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 149 V C 2.227 178.484 176.094 0.271 0.000 1.048 149 V CA 1.468 63.974 62.300 0.344 0.000 1.049 149 V CB -0.342 31.775 31.823 0.490 0.000 0.672 149 V HN 0.267 nan 8.190 nan 0.000 0.457 150 I N 0.074 120.790 120.570 0.242 0.000 2.226 150 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 150 I C 2.524 178.706 176.117 0.109 0.000 1.100 150 I CA 1.797 63.216 61.300 0.199 0.000 1.374 150 I CB -0.509 37.587 38.000 0.161 0.000 1.057 150 I HN 0.295 nan 8.210 nan 0.000 0.413 151 T N -0.136 114.465 114.554 0.078 0.000 2.821 151 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 151 T C 1.885 176.583 174.700 -0.003 0.000 1.046 151 T CA 1.813 63.933 62.100 0.033 0.000 1.139 151 T CB -0.215 68.668 68.868 0.025 0.000 0.871 151 T HN 0.371 nan 8.240 nan 0.000 0.454 152 T N 2.006 116.581 114.554 0.035 0.000 2.708 152 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 152 T C 2.361 176.959 174.700 -0.170 0.000 1.037 152 T CA 1.251 63.313 62.100 -0.064 0.000 1.146 152 T CB -0.493 68.389 68.868 0.023 0.000 0.865 152 T HN 0.423 nan 8.240 nan 0.000 0.435 153 A N 1.230 124.006 122.820 -0.073 0.000 1.969 153 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 153 A C 2.288 179.759 177.584 -0.188 0.000 1.169 153 A CA 1.501 53.474 52.037 -0.108 0.000 0.635 153 A CB -0.487 18.540 19.000 0.045 0.000 0.810 153 A HN 0.401 nan 8.150 nan 0.000 0.445 154 R N -0.432 120.009 120.500 -0.098 0.000 2.073 154 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 154 R C 2.121 178.248 176.300 -0.290 0.000 1.120 154 R CA 1.974 58.028 56.100 -0.076 0.000 0.967 154 R CB -0.221 30.095 30.300 0.026 0.000 0.862 154 R HN 0.627 nan 8.270 nan 0.000 0.436 155 T N -4.276 110.111 114.554 -0.279 0.000 3.014 155 T HA 0.195 4.545 4.350 -0.000 0.000 0.250 155 T C 1.285 175.747 174.700 -0.396 0.000 1.060 155 T CA 0.475 62.401 62.100 -0.291 0.000 1.040 155 T CB 0.653 69.426 68.868 -0.159 0.000 0.971 155 T HN 0.368 nan 8.240 nan 0.000 0.497 156 G N 1.919 110.437 108.800 -0.470 0.000 2.168 156 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 156 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 156 G C 0.245 174.896 174.900 -0.415 0.000 0.997 156 G CA 0.859 45.672 45.100 -0.478 0.000 0.708 156 G HN 1.251 nan 8.290 nan 0.000 0.520 157 T N -4.748 109.592 114.554 -0.357 0.000 2.907 157 T HA 0.579 4.928 4.350 -0.000 0.000 0.290 157 T C 0.390 174.914 174.700 -0.294 0.000 1.066 157 T CA -0.583 61.344 62.100 -0.289 0.000 1.012 157 T CB 1.406 70.212 68.868 -0.103 0.000 1.184 157 T HN 0.271 nan 8.240 nan 0.000 0.522 158 W N 0.337 121.653 121.300 0.028 0.000 3.400 158 W HA 0.226 4.886 4.660 0.000 0.000 0.347 158 W C 0.833 177.429 176.519 0.130 0.000 1.218 158 W CA -0.627 56.774 57.345 0.093 0.000 1.837 158 W CB 0.138 29.630 29.460 0.053 0.000 1.067 158 W HN 0.744 nan 8.180 nan 0.000 0.701 159 D N 0.797 121.333 120.400 0.227 0.000 2.158 159 D HA -0.226 4.414 4.640 -0.000 0.000 0.197 159 D C 2.202 178.578 176.300 0.127 0.000 0.995 159 D CA 1.687 55.777 54.000 0.151 0.000 0.846 159 D CB -0.572 40.271 40.800 0.071 0.000 0.941 159 D HN 0.216 nan 8.370 nan 0.000 0.456 160 A N -0.483 122.410 122.820 0.121 0.000 2.121 160 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 160 A C 1.281 178.757 177.584 -0.180 0.000 1.154 160 A CA 0.792 52.798 52.037 -0.052 0.000 0.679 160 A CB -0.519 18.414 19.000 -0.112 0.000 0.795 160 A HN 0.269 nan 8.150 nan 0.000 0.458 161 Y N -0.255 120.128 120.300 0.139 0.000 2.467 161 Y HA 0.235 4.785 4.550 -0.001 0.000 0.250 161 Y C 0.854 176.792 175.900 0.062 0.000 1.155 161 Y CA -0.156 58.010 58.100 0.109 0.000 1.249 161 Y CB 0.278 38.829 38.460 0.152 0.000 1.146 161 Y HN 0.160 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.159 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.345 56.287 0.096 0.000 0.838 162 K CB 0.000 32.560 32.500 0.100 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543