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 1qtz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKC TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.748 176.300 -0.921 0.000 1.140 1 M CA 0.000 54.770 55.300 -0.884 0.000 0.988 1 M CB 0.000 31.728 32.600 -1.453 0.000 1.302 2 N N 1.717 119.947 118.700 -0.783 0.000 3.106 2 N HA 0.430 5.170 4.740 -0.001 0.000 0.253 2 N C -0.197 175.116 175.510 -0.329 0.000 1.506 2 N CA -0.640 52.171 53.050 -0.399 0.000 0.876 2 N CB 0.227 38.654 38.487 -0.099 0.000 1.452 2 N HN 0.630 nan 8.380 nan 0.000 0.542 3 I N -0.172 120.328 120.570 -0.115 0.000 2.208 3 I HA -0.024 4.145 4.170 -0.001 0.000 0.245 3 I C 1.263 177.212 176.117 -0.279 0.000 1.097 3 I CA 1.432 62.619 61.300 -0.188 0.000 1.363 3 I CB -0.567 37.295 38.000 -0.231 0.000 1.051 3 I HN 0.599 nan 8.210 nan 0.000 0.413 4 F N 0.935 120.802 119.950 -0.139 0.000 2.102 4 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 4 F C 2.556 178.387 175.800 0.052 0.000 1.105 4 F CA 1.992 59.957 58.000 -0.058 0.000 1.239 4 F CB -0.638 38.310 39.000 -0.086 0.000 0.991 4 F HN 0.108 nan 8.300 nan 0.000 0.474 5 E N -0.249 120.008 120.200 0.094 0.000 2.106 5 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 5 E C 2.199 178.737 176.600 -0.103 0.000 0.984 5 E CA 1.099 57.488 56.400 -0.019 0.000 0.806 5 E CB -0.231 29.374 29.700 -0.159 0.000 0.750 5 E HN 0.424 nan 8.360 nan 0.000 0.458 6 M N 0.624 120.076 119.600 -0.246 0.000 2.067 6 M HA -0.192 4.287 4.480 -0.001 0.000 0.260 6 M C 2.097 178.308 176.300 -0.149 0.000 1.069 6 M CA 1.546 56.628 55.300 -0.363 0.000 1.117 6 M CB -0.007 32.352 32.600 -0.402 0.000 1.334 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.271 120.892 121.223 -0.100 0.000 2.201 7 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 7 L C 2.558 179.393 176.870 -0.057 0.000 1.105 7 L CA 0.901 55.688 54.840 -0.089 0.000 0.775 7 L CB -0.520 41.418 42.059 -0.203 0.000 0.913 7 L HN 0.341 nan 8.230 nan 0.000 0.440 8 R N 0.710 121.211 120.500 0.001 0.000 2.115 8 R HA -0.126 4.214 4.340 -0.001 0.000 0.230 8 R C 1.985 178.264 176.300 -0.035 0.000 1.111 8 R CA 1.453 57.500 56.100 -0.088 0.000 0.976 8 R CB -0.401 29.897 30.300 -0.004 0.000 0.870 8 R HN 0.252 nan 8.270 nan 0.000 0.445 9 I N 0.492 121.080 120.570 0.029 0.000 2.202 9 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 9 I C 1.503 177.675 176.117 0.091 0.000 1.091 9 I CA 1.602 62.952 61.300 0.083 0.000 1.368 9 I CB -0.241 37.875 38.000 0.194 0.000 1.058 9 I HN 0.195 nan 8.210 nan 0.000 0.410 10 D N 0.344 120.822 120.400 0.130 0.000 2.144 10 D HA -0.141 4.498 4.640 -0.001 0.000 0.200 10 D C 2.105 178.454 176.300 0.081 0.000 0.978 10 D CA 1.113 55.190 54.000 0.129 0.000 0.833 10 D CB -0.090 40.816 40.800 0.177 0.000 0.961 10 D HN 0.331 nan 8.370 nan 0.000 0.470 11 E N 0.027 120.253 120.200 0.043 0.000 2.276 11 E HA 0.206 4.556 4.350 -0.001 0.000 0.193 11 E C 1.382 177.988 176.600 0.010 0.000 0.983 11 E CA 0.529 56.965 56.400 0.061 0.000 0.861 11 E CB 0.549 30.285 29.700 0.059 0.000 0.817 11 E HN 0.208 nan 8.360 nan 0.000 0.485 12 G N 1.510 110.286 108.800 -0.039 0.000 2.741 12 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.222 12 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.222 12 G C -0.942 173.903 174.900 -0.091 0.000 1.364 12 G CA -0.138 44.920 45.100 -0.070 0.000 0.866 12 G HN 0.196 nan 8.290 nan 0.000 0.555 13 L N -0.057 121.111 121.223 -0.092 0.000 2.441 13 L HA 0.839 5.179 4.340 -0.001 0.000 0.270 13 L C -0.055 176.776 176.870 -0.065 0.000 0.973 13 L CA -0.612 54.188 54.840 -0.067 0.000 0.842 13 L CB 1.545 43.569 42.059 -0.059 0.000 1.239 13 L HN 0.750 nan 8.230 nan 0.000 0.406 14 R N 5.390 125.880 120.500 -0.017 0.000 2.513 14 R HA 0.465 4.804 4.340 -0.001 0.000 0.301 14 R C 0.205 176.574 176.300 0.115 0.000 0.968 14 R CA -0.705 55.392 56.100 -0.005 0.000 0.872 14 R CB 1.914 32.105 30.300 -0.183 0.000 1.177 14 R HN 0.744 nan 8.270 nan 0.000 0.444 15 L N 1.719 122.988 121.223 0.076 0.000 2.492 15 L HA 0.065 4.405 4.340 -0.001 0.000 0.223 15 L C 0.482 177.409 176.870 0.095 0.000 1.132 15 L CA 0.894 55.780 54.840 0.077 0.000 0.850 15 L CB -0.242 41.843 42.059 0.043 0.000 0.966 15 L HN 0.326 nan 8.230 nan 0.000 0.454 16 K N 0.557 121.035 120.400 0.129 0.000 2.281 16 K HA 0.475 4.794 4.320 -0.001 0.000 0.242 16 K C -0.332 176.397 176.600 0.214 0.000 0.971 16 K CA -1.040 55.327 56.287 0.133 0.000 0.834 16 K CB 2.206 34.769 32.500 0.106 0.000 1.181 16 K HN -0.148 nan 8.250 nan 0.000 0.435 17 I N 2.223 122.881 120.570 0.148 0.000 2.775 17 I HA -0.115 4.055 4.170 -0.001 0.000 0.290 17 I C -0.102 176.177 176.117 0.269 0.000 1.203 17 I CA 0.453 61.841 61.300 0.146 0.000 1.433 17 I CB -0.299 37.731 38.000 0.050 0.000 1.354 17 I HN 0.581 nan 8.210 nan 0.000 0.579 18 Y N 4.176 124.586 120.300 0.184 0.000 2.677 18 Y HA 0.631 5.180 4.550 -0.001 0.000 0.334 18 Y C -1.229 174.772 175.900 0.168 0.000 1.154 18 Y CA -1.549 56.645 58.100 0.157 0.000 1.070 18 Y CB 0.971 39.485 38.460 0.090 0.000 1.294 18 Y HN 0.227 nan 8.280 nan 0.000 0.475 19 K N 2.119 122.651 120.400 0.220 0.000 2.235 19 K HA 0.494 4.814 4.320 -0.001 0.000 0.266 19 K C -0.375 176.312 176.600 0.145 0.000 0.980 19 K CA -0.649 55.640 56.287 0.003 0.000 0.849 19 K CB 1.651 34.090 32.500 -0.101 0.000 1.098 19 K HN 0.973 nan 8.250 nan 0.000 0.445 20 C N 0.128 119.446 119.300 0.030 0.000 2.705 20 C HA 0.162 4.621 4.460 -0.001 0.000 0.311 20 C C 2.440 177.446 174.990 0.027 0.000 1.576 20 C CA 0.025 59.123 59.018 0.134 0.000 2.161 20 C CB -0.203 27.588 27.740 0.086 0.000 2.032 20 C HN 0.980 nan 8.230 nan 0.000 0.616 21 T N -1.747 112.825 114.554 0.030 0.000 2.897 21 T HA -0.134 4.215 4.350 -0.001 0.000 0.271 21 T C 1.134 175.766 174.700 -0.113 0.000 1.084 21 T CA 1.948 64.035 62.100 -0.022 0.000 1.123 21 T CB -0.529 68.344 68.868 0.007 0.000 0.865 21 T HN 0.808 nan 8.240 nan 0.000 0.496 22 E N 0.845 120.905 120.200 -0.233 0.000 2.479 22 E HA 0.240 4.590 4.350 -0.001 0.000 0.193 22 E C 1.633 177.826 176.600 -0.678 0.000 1.049 22 E CA 0.531 56.646 56.400 -0.475 0.000 0.870 22 E CB 0.017 29.275 29.700 -0.737 0.000 0.944 22 E HN 0.760 nan 8.360 nan 0.000 0.492 23 G N 1.195 109.731 108.800 -0.441 0.000 2.143 23 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.249 23 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.249 23 G C 0.008 174.701 174.900 -0.345 0.000 0.981 23 G CA 0.181 45.079 45.100 -0.337 0.000 0.665 23 G HN 0.325 nan 8.290 nan 0.000 0.528 24 Y N -0.830 119.352 120.300 -0.197 0.000 2.335 24 Y HA 0.551 5.100 4.550 -0.001 0.000 0.323 24 Y C 1.021 176.747 175.900 -0.290 0.000 1.224 24 Y CA -1.421 56.528 58.100 -0.251 0.000 1.241 24 Y CB 0.758 39.143 38.460 -0.126 0.000 1.235 24 Y HN 0.142 nan 8.280 nan 0.000 0.492 25 Y N 1.656 122.008 120.300 0.086 0.000 2.544 25 Y HA 0.129 4.679 4.550 -0.001 0.000 0.330 25 Y C 0.420 176.232 175.900 -0.147 0.000 1.136 25 Y CA 0.307 58.377 58.100 -0.050 0.000 1.417 25 Y CB 0.480 38.927 38.460 -0.021 0.000 1.229 25 Y HN 0.556 nan 8.280 nan 0.000 0.532 26 T N 4.643 119.082 114.554 -0.191 0.000 2.841 26 T HA 0.689 5.038 4.350 -0.001 0.000 0.296 26 T C -1.336 173.076 174.700 -0.479 0.000 1.166 26 T CA -0.732 61.136 62.100 -0.387 0.000 1.007 26 T CB 2.200 70.647 68.868 -0.701 0.000 1.253 26 T HN 0.532 nan 8.240 nan 0.000 0.511 27 I N -0.729 119.744 120.570 -0.162 0.000 3.066 27 I HA 0.584 4.754 4.170 -0.001 0.000 0.307 27 I C 0.358 176.639 176.117 0.272 0.000 1.366 27 I CA 0.456 61.822 61.300 0.110 0.000 0.972 27 I CB 1.582 39.653 38.000 0.118 0.000 1.307 27 I HN 0.969 nan 8.210 nan 0.000 0.470 28 G N 4.011 112.987 108.800 0.293 0.000 2.509 28 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.259 28 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.259 28 G C -0.207 174.807 174.900 0.191 0.000 1.169 28 G CA 0.186 45.404 45.100 0.196 0.000 0.953 28 G HN 0.797 nan 8.290 nan 0.000 0.563 29 I N 2.794 123.424 120.570 0.100 0.000 2.234 29 I HA 0.468 4.638 4.170 -0.001 0.000 0.287 29 I C 1.438 177.682 176.117 0.211 0.000 1.131 29 I CA 0.897 62.164 61.300 -0.055 0.000 1.335 29 I CB 0.169 37.760 38.000 -0.682 0.000 1.511 29 I HN 1.834 nan 8.210 nan 0.000 0.588 30 G N 2.658 111.647 108.800 0.315 0.000 2.249 30 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.273 30 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.273 30 G C 0.103 175.166 174.900 0.271 0.000 1.036 30 G CA 0.009 45.336 45.100 0.379 0.000 0.824 30 G HN 0.732 nan 8.290 nan 0.000 0.504 31 H N -0.457 118.696 119.070 0.138 0.000 2.761 31 H HA 0.537 5.092 4.556 -0.001 0.000 0.284 31 H C 0.616 175.933 175.328 -0.019 0.000 1.105 31 H CA -0.915 55.161 56.048 0.046 0.000 1.352 31 H CB 0.536 30.346 29.762 0.081 0.000 1.423 31 H HN 0.357 nan 8.280 nan 0.000 0.464 32 L N 5.790 126.732 121.223 -0.468 0.000 2.462 32 L HA 0.046 4.385 4.340 -0.001 0.000 0.272 32 L C -0.127 176.548 176.870 -0.325 0.000 1.166 32 L CA 0.510 55.162 54.840 -0.313 0.000 0.880 32 L CB 0.201 42.116 42.059 -0.240 0.000 1.142 32 L HN 0.862 nan 8.230 nan 0.000 0.473 33 L N 3.003 124.162 121.223 -0.106 0.000 2.121 33 L HA 0.228 4.568 4.340 -0.001 0.000 0.200 33 L C 0.874 177.722 176.870 -0.038 0.000 1.077 33 L CA 0.787 55.616 54.840 -0.018 0.000 0.766 33 L CB -0.159 41.929 42.059 0.049 0.000 0.931 33 L HN 0.767 nan 8.230 nan 0.000 0.452 34 T N -2.012 112.532 114.554 -0.017 0.000 2.840 34 T HA 0.242 4.592 4.350 -0.001 0.000 0.317 34 T C -0.396 174.228 174.700 -0.126 0.000 1.401 34 T CA -0.618 61.450 62.100 -0.054 0.000 1.028 34 T CB 1.841 70.717 68.868 0.013 0.000 1.317 34 T HN -0.073 nan 8.240 nan 0.000 0.495 35 K N 0.993 121.226 120.400 -0.279 0.000 2.404 35 K HA 0.271 4.590 4.320 -0.001 0.000 0.194 35 K C 0.763 177.247 176.600 -0.194 0.000 1.023 35 K CA -0.048 55.887 56.287 -0.587 0.000 1.094 35 K CB 0.398 32.462 32.500 -0.726 0.000 0.841 35 K HN 0.417 nan 8.250 nan 0.000 0.523 36 S N 1.197 116.874 115.700 -0.038 0.000 2.564 36 S HA 0.123 4.593 4.470 -0.001 0.000 0.278 36 S C -1.800 172.908 174.600 0.180 0.000 1.333 36 S CA -1.484 56.749 58.200 0.055 0.000 1.048 36 S CB 0.688 63.913 63.200 0.040 0.000 0.900 36 S HN -0.039 nan 8.310 nan 0.000 0.505 37 P HA 0.069 nan 4.420 nan 0.000 0.233 37 P C 0.127 177.606 177.300 0.298 0.000 1.167 37 P CA 0.280 63.496 63.100 0.194 0.000 0.770 37 P CB -0.005 31.761 31.700 0.110 0.000 0.837 38 S N 0.333 116.153 115.700 0.201 0.000 2.474 38 S HA 0.167 4.637 4.470 -0.001 0.000 0.276 38 S C 1.068 175.647 174.600 -0.035 0.000 1.227 38 S CA -0.690 57.571 58.200 0.101 0.000 1.050 38 S CB -0.043 63.179 63.200 0.035 0.000 0.939 38 S HN -0.137 nan 8.310 nan 0.000 0.490 39 L N 6.156 127.294 121.223 -0.142 0.000 2.191 39 L HA -0.009 4.331 4.340 -0.001 0.000 0.212 39 L C 1.857 178.552 176.870 -0.292 0.000 1.103 39 L CA 1.767 56.323 54.840 -0.474 0.000 0.769 39 L CB -0.723 41.167 42.059 -0.281 0.000 0.908 39 L HN 0.717 nan 8.230 nan 0.000 0.438 40 N N -0.158 118.456 118.700 -0.143 0.000 2.171 40 N HA -0.091 4.649 4.740 -0.001 0.000 0.184 40 N C 1.808 177.264 175.510 -0.089 0.000 1.021 40 N CA 1.282 54.275 53.050 -0.096 0.000 0.854 40 N CB -0.125 38.331 38.487 -0.052 0.000 0.994 40 N HN 0.484 nan 8.380 nan 0.000 0.426 41 A N 1.473 124.249 122.820 -0.073 0.000 1.940 41 A HA -0.041 4.278 4.320 -0.001 0.000 0.219 41 A C 2.396 179.937 177.584 -0.071 0.000 1.176 41 A CA 1.842 53.850 52.037 -0.048 0.000 0.631 41 A CB -0.620 18.372 19.000 -0.013 0.000 0.814 41 A HN 0.337 nan 8.150 nan 0.000 0.446 42 A N -0.390 122.341 122.820 -0.148 0.000 1.898 42 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 42 A C 2.090 179.604 177.584 -0.116 0.000 1.181 42 A CA 1.872 53.813 52.037 -0.159 0.000 0.620 42 A CB -0.373 18.384 19.000 -0.405 0.000 0.819 42 A HN 0.502 nan 8.150 nan 0.000 0.442 43 K N -0.288 120.030 120.400 -0.136 0.000 2.148 43 K HA -0.081 4.238 4.320 -0.001 0.000 0.204 43 K C 2.417 178.987 176.600 -0.050 0.000 1.050 43 K CA 1.254 57.489 56.287 -0.086 0.000 0.942 43 K CB -0.144 32.306 32.500 -0.083 0.000 0.724 43 K HN 0.478 nan 8.250 nan 0.000 0.446 44 S N 0.764 116.435 115.700 -0.047 0.000 2.355 44 S HA -0.136 4.333 4.470 -0.001 0.000 0.222 44 S C 1.793 176.383 174.600 -0.016 0.000 1.031 44 S CA 1.070 59.253 58.200 -0.028 0.000 0.993 44 S CB -0.098 63.086 63.200 -0.027 0.000 0.859 44 S HN 0.178 nan 8.310 nan 0.000 0.453 45 E N 0.914 121.106 120.200 -0.014 0.000 2.110 45 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 45 E C 2.073 178.685 176.600 0.020 0.000 0.988 45 E CA 0.829 57.233 56.400 0.006 0.000 0.804 45 E CB -0.600 29.107 29.700 0.010 0.000 0.745 45 E HN 0.495 nan 8.360 nan 0.000 0.458 46 L N 1.926 123.155 121.223 0.010 0.000 2.017 46 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 46 L C 1.531 178.402 176.870 0.003 0.000 1.073 46 L CA 1.956 56.805 54.840 0.016 0.000 0.745 46 L CB -0.581 41.480 42.059 0.003 0.000 0.894 46 L HN -0.097 nan 8.230 nan 0.000 0.432 47 D N -0.195 120.202 120.400 -0.005 0.000 2.123 47 D HA -0.248 4.392 4.640 -0.001 0.000 0.196 47 D C 2.119 178.417 176.300 -0.004 0.000 0.992 47 D CA 1.624 55.621 54.000 -0.006 0.000 0.833 47 D CB -0.126 40.669 40.800 -0.009 0.000 0.954 47 D HN 0.465 nan 8.370 nan 0.000 0.455 48 K N 0.751 121.151 120.400 -0.001 0.000 2.097 48 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 48 K C 1.954 178.557 176.600 0.004 0.000 1.049 48 K CA 1.357 57.645 56.287 0.002 0.000 0.933 48 K CB -0.025 32.477 32.500 0.004 0.000 0.717 48 K HN 0.027 nan 8.250 nan 0.000 0.442 49 A N 0.954 123.779 122.820 0.008 0.000 1.929 49 A HA -0.044 4.276 4.320 -0.001 0.000 0.216 49 A C 1.986 179.556 177.584 -0.024 0.000 1.176 49 A CA 1.004 53.040 52.037 -0.002 0.000 0.628 49 A CB -0.256 18.741 19.000 -0.006 0.000 0.816 49 A HN 0.308 nan 8.150 nan 0.000 0.444 50 I N -1.468 119.089 120.570 -0.021 0.000 2.703 50 I HA 0.094 4.263 4.170 -0.001 0.000 0.259 50 I C 1.819 177.929 176.117 -0.011 0.000 1.151 50 I CA 1.511 62.799 61.300 -0.020 0.000 1.470 50 I CB -1.340 36.651 38.000 -0.015 0.000 1.112 50 I HN 0.525 nan 8.210 nan 0.000 0.437 51 G N 2.662 111.458 108.800 -0.007 0.000 2.142 51 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.225 51 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.225 51 G C 0.365 175.263 174.900 -0.004 0.000 1.015 51 G CA 0.424 45.521 45.100 -0.005 0.000 0.716 51 G HN 0.589 nan 8.290 nan 0.000 0.508 52 R N -1.821 118.677 120.500 -0.004 0.000 2.741 52 R HA 0.468 4.807 4.340 -0.001 0.000 0.274 52 R C -1.068 175.229 176.300 -0.005 0.000 1.029 52 R CA -0.748 55.350 56.100 -0.004 0.000 0.880 52 R CB 0.187 30.486 30.300 -0.003 0.000 1.264 52 R HN 0.089 nan 8.270 nan 0.000 0.465 53 N N 0.440 119.138 118.700 -0.004 0.000 2.482 53 N HA 0.039 4.778 4.740 -0.001 0.000 0.242 53 N C 0.764 176.271 175.510 -0.004 0.000 1.100 53 N CA 0.063 53.110 53.050 -0.005 0.000 0.946 53 N CB 1.119 39.602 38.487 -0.005 0.000 1.227 53 N HN 0.660 nan 8.380 nan 0.000 0.508 54 T N 0.844 115.395 114.554 -0.005 0.000 3.009 54 T HA -0.004 4.346 4.350 -0.001 0.000 0.258 54 T C 0.960 175.658 174.700 -0.002 0.000 1.063 54 T CA 0.466 62.565 62.100 -0.002 0.000 1.139 54 T CB -0.191 68.677 68.868 -0.000 0.000 0.890 54 T HN 0.611 nan 8.240 nan 0.000 0.471 55 N N 0.704 119.399 118.700 -0.008 0.000 2.776 55 N HA -0.143 4.597 4.740 -0.001 0.000 0.249 55 N C 0.917 176.423 175.510 -0.007 0.000 1.111 55 N CA 1.493 54.538 53.050 -0.009 0.000 0.711 55 N CB -1.620 36.864 38.487 -0.004 0.000 1.065 55 N HN 1.223 nan 8.380 nan 0.000 0.556 56 G N -2.668 106.127 108.800 -0.009 0.000 2.168 56 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.263 56 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.263 56 G C -0.009 174.904 174.900 0.021 0.000 0.977 56 G CA 0.551 45.650 45.100 -0.002 0.000 0.659 56 G HN 0.964 nan 8.290 nan 0.000 0.533 57 V N 1.632 121.558 119.914 0.020 0.000 2.680 57 V HA 0.820 4.939 4.120 -0.001 0.000 0.309 57 V C 0.522 176.632 176.094 0.026 0.000 1.052 57 V CA -0.379 61.939 62.300 0.030 0.000 0.908 57 V CB 1.896 33.733 31.823 0.024 0.000 1.001 57 V HN 0.719 nan 8.190 nan 0.000 0.431 58 I N 0.608 121.198 120.570 0.033 0.000 3.239 58 I HA 0.883 5.053 4.170 -0.001 0.000 0.314 58 I C 0.156 176.288 176.117 0.025 0.000 1.126 58 I CA -0.657 60.659 61.300 0.026 0.000 0.973 58 I CB 2.490 40.507 38.000 0.027 0.000 1.252 58 I HN 0.654 nan 8.210 nan 0.000 0.463 59 T N -1.407 113.159 114.554 0.020 0.000 2.862 59 T HA 0.316 4.665 4.350 -0.001 0.000 0.276 59 T C 0.789 175.503 174.700 0.023 0.000 0.974 59 T CA -0.493 61.618 62.100 0.019 0.000 0.966 59 T CB 1.744 70.620 68.868 0.013 0.000 1.072 59 T HN 0.878 nan 8.240 nan 0.000 0.538 60 K N 0.291 120.703 120.400 0.020 0.000 2.009 60 K HA -0.192 4.127 4.320 -0.001 0.000 0.210 60 K C 1.606 178.224 176.600 0.029 0.000 1.049 60 K CA 2.241 58.542 56.287 0.022 0.000 0.929 60 K CB -0.598 31.911 32.500 0.015 0.000 0.714 60 K HN 0.697 nan 8.250 nan 0.000 0.440 61 D N 0.422 120.835 120.400 0.022 0.000 2.133 61 D HA -0.158 4.481 4.640 -0.001 0.000 0.195 61 D C 1.758 178.076 176.300 0.030 0.000 0.997 61 D CA 1.477 55.491 54.000 0.023 0.000 0.840 61 D CB 0.078 40.886 40.800 0.012 0.000 0.947 61 D HN 0.359 nan 8.370 nan 0.000 0.452 62 E N -0.200 120.015 120.200 0.024 0.000 2.106 62 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 62 E C 2.102 178.721 176.600 0.031 0.000 0.984 62 E CA 0.790 57.202 56.400 0.019 0.000 0.806 62 E CB -0.040 29.667 29.700 0.011 0.000 0.750 62 E HN 0.251 nan 8.360 nan 0.000 0.458 63 A N 1.181 124.027 122.820 0.045 0.000 1.930 63 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 63 A C 1.864 179.524 177.584 0.126 0.000 1.175 63 A CA 1.348 53.425 52.037 0.067 0.000 0.627 63 A CB -0.314 18.721 19.000 0.058 0.000 0.815 63 A HN 0.143 nan 8.150 nan 0.000 0.443 64 E N -0.732 119.547 120.200 0.132 0.000 2.208 64 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 64 E C 2.006 178.723 176.600 0.196 0.000 0.988 64 E CA 1.109 57.636 56.400 0.211 0.000 0.828 64 E CB -0.024 29.757 29.700 0.134 0.000 0.763 64 E HN 0.663 nan 8.360 nan 0.000 0.478 65 K N 0.780 121.247 120.400 0.112 0.000 2.062 65 K HA -0.070 4.249 4.320 -0.001 0.000 0.205 65 K C 2.000 178.659 176.600 0.099 0.000 1.051 65 K CA 0.624 56.959 56.287 0.080 0.000 0.941 65 K CB 0.088 32.609 32.500 0.036 0.000 0.719 65 K HN 0.065 nan 8.250 nan 0.000 0.440 66 L N 0.314 121.582 121.223 0.075 0.000 2.083 66 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 66 L C 2.330 179.348 176.870 0.246 0.000 1.083 66 L CA 1.244 56.098 54.840 0.024 0.000 0.752 66 L CB -0.429 41.527 42.059 -0.171 0.000 0.899 66 L HN 0.268 nan 8.230 nan 0.000 0.433 67 F N 0.950 120.991 119.950 0.153 0.000 2.095 67 F HA -0.289 4.238 4.527 -0.001 0.000 0.298 67 F C 2.513 178.509 175.800 0.327 0.000 1.104 67 F CA 1.239 59.406 58.000 0.280 0.000 1.232 67 F CB -0.001 39.156 39.000 0.261 0.000 0.987 67 F HN 0.184 nan 8.300 nan 0.000 0.475 68 N N 0.551 119.406 118.700 0.258 0.000 2.166 68 N HA -0.205 4.535 4.740 -0.001 0.000 0.186 68 N C 1.667 177.260 175.510 0.138 0.000 1.019 68 N CA 1.465 54.619 53.050 0.173 0.000 0.856 68 N CB -0.461 38.078 38.487 0.086 0.000 0.993 68 N HN 0.544 nan 8.380 nan 0.000 0.426 69 Q N 0.362 120.242 119.800 0.135 0.000 2.079 69 Q HA -0.099 4.241 4.340 -0.001 0.000 0.200 69 Q C 1.140 177.212 176.000 0.119 0.000 0.974 69 Q CA 1.015 56.880 55.803 0.103 0.000 0.840 69 Q CB 0.027 28.812 28.738 0.079 0.000 0.898 69 Q HN 0.309 nan 8.270 nan 0.000 0.430 70 D N -0.005 120.513 120.400 0.197 0.000 2.117 70 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 70 D C 1.976 178.402 176.300 0.211 0.000 0.987 70 D CA 0.943 55.069 54.000 0.211 0.000 0.829 70 D CB -0.166 40.820 40.800 0.311 0.000 0.961 70 D HN 0.045 nan 8.370 nan 0.000 0.460 71 V N 0.922 120.931 119.914 0.158 0.000 2.295 71 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 71 V C 2.112 178.195 176.094 -0.018 0.000 1.049 71 V CA 1.857 64.137 62.300 -0.032 0.000 1.024 71 V CB -0.486 31.017 31.823 -0.534 0.000 0.648 71 V HN 0.086 nan 8.190 nan 0.000 0.447 72 D N 0.129 120.540 120.400 0.019 0.000 2.092 72 D HA -0.190 4.449 4.640 -0.001 0.000 0.193 72 D C 2.160 178.465 176.300 0.008 0.000 0.994 72 D CA 1.684 55.697 54.000 0.022 0.000 0.828 72 D CB -0.226 40.602 40.800 0.047 0.000 0.963 72 D HN 0.365 nan 8.370 nan 0.000 0.450 73 A N 0.507 123.340 122.820 0.021 0.000 1.892 73 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 73 A C 2.367 179.941 177.584 -0.017 0.000 1.188 73 A CA 2.670 54.708 52.037 0.002 0.000 0.631 73 A CB -1.264 17.740 19.000 0.006 0.000 0.822 73 A HN 0.351 nan 8.150 nan 0.000 0.447 74 A N -0.652 122.170 122.820 0.003 0.000 1.865 74 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 74 A C 2.244 179.792 177.584 -0.059 0.000 1.191 74 A CA 1.993 54.029 52.037 -0.002 0.000 0.623 74 A CB -1.143 17.909 19.000 0.086 0.000 0.826 74 A HN 0.501 nan 8.150 nan 0.000 0.444 75 V N 0.507 120.378 119.914 -0.071 0.000 2.332 75 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 75 V C 2.688 178.684 176.094 -0.163 0.000 1.055 75 V CA 2.148 64.360 62.300 -0.146 0.000 1.038 75 V CB -0.869 30.897 31.823 -0.094 0.000 0.651 75 V HN 0.481 nan 8.190 nan 0.000 0.450 76 R N 0.403 120.848 120.500 -0.090 0.000 2.115 76 R HA -0.013 4.326 4.340 -0.001 0.000 0.226 76 R C 2.436 178.686 176.300 -0.082 0.000 1.100 76 R CA 1.274 57.328 56.100 -0.078 0.000 0.980 76 R CB -1.092 29.183 30.300 -0.042 0.000 0.875 76 R HN 0.571 nan 8.270 nan 0.000 0.445 77 G N 1.390 110.143 108.800 -0.078 0.000 2.402 77 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.216 77 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.216 77 G C 1.607 176.451 174.900 -0.093 0.000 1.162 77 G CA 0.266 45.323 45.100 -0.071 0.000 0.777 77 G HN 0.168 nan 8.290 nan 0.000 0.539 78 I N 0.551 121.035 120.570 -0.143 0.000 2.142 78 I HA -0.159 4.011 4.170 -0.001 0.000 0.240 78 I C 2.663 178.671 176.117 -0.181 0.000 1.078 78 I CA 0.851 62.038 61.300 -0.188 0.000 1.343 78 I CB -0.206 37.579 38.000 -0.358 0.000 1.046 78 I HN 0.120 nan 8.210 nan 0.000 0.405 79 L N 0.101 121.195 121.223 -0.214 0.000 2.187 79 L HA -0.189 4.150 4.340 -0.001 0.000 0.213 79 L C 2.374 179.204 176.870 -0.067 0.000 1.100 79 L CA 1.087 55.844 54.840 -0.137 0.000 0.765 79 L CB -0.662 41.327 42.059 -0.117 0.000 0.904 79 L HN 0.257 nan 8.230 nan 0.000 0.437 80 R N -0.542 119.921 120.500 -0.062 0.000 2.280 80 R HA 0.101 4.440 4.340 -0.001 0.000 0.195 80 R C 0.567 176.850 176.300 -0.028 0.000 0.935 80 R CA -0.032 56.046 56.100 -0.037 0.000 1.033 80 R CB -0.440 29.840 30.300 -0.033 0.000 0.964 80 R HN 0.284 nan 8.270 nan 0.000 0.489 81 N N 1.273 119.953 118.700 -0.034 0.000 2.422 81 N HA 0.103 4.842 4.740 -0.001 0.000 0.264 81 N C 0.626 176.131 175.510 -0.008 0.000 1.063 81 N CA 0.132 53.170 53.050 -0.021 0.000 0.959 81 N CB 1.689 40.161 38.487 -0.025 0.000 1.087 81 N HN 0.013 nan 8.380 nan 0.000 0.483 82 A N 4.589 127.408 122.820 -0.002 0.000 1.978 82 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 82 A C 1.887 179.478 177.584 0.012 0.000 1.170 82 A CA 1.514 53.554 52.037 0.005 0.000 0.636 82 A CB -0.028 18.975 19.000 0.005 0.000 0.810 82 A HN 0.720 nan 8.150 nan 0.000 0.448 83 K N -0.418 119.989 120.400 0.011 0.000 2.137 83 K HA 0.205 4.524 4.320 -0.001 0.000 0.202 83 K C 1.675 178.290 176.600 0.025 0.000 1.052 83 K CA 0.828 57.125 56.287 0.017 0.000 0.961 83 K CB -0.217 32.294 32.500 0.018 0.000 0.741 83 K HN 0.472 nan 8.250 nan 0.000 0.452 84 L N 0.573 121.808 121.223 0.019 0.000 2.127 84 L HA 0.018 4.357 4.340 -0.001 0.000 0.203 84 L C 2.413 179.325 176.870 0.070 0.000 1.080 84 L CA 0.791 55.651 54.840 0.034 0.000 0.768 84 L CB -0.364 41.696 42.059 0.001 0.000 0.924 84 L HN 0.094 nan 8.230 nan 0.000 0.444 85 K N 0.752 121.178 120.400 0.043 0.000 2.034 85 K HA -0.203 4.116 4.320 -0.001 0.000 0.214 85 K C -0.522 176.153 176.600 0.126 0.000 1.051 85 K CA 2.105 58.435 56.287 0.073 0.000 0.931 85 K CB -0.888 31.631 32.500 0.033 0.000 0.715 85 K HN 0.182 nan 8.250 nan 0.000 0.446 86 P HA -0.105 nan 4.420 nan 0.000 0.220 86 P C 1.401 178.755 177.300 0.090 0.000 1.148 86 P CA 0.978 64.124 63.100 0.076 0.000 0.803 86 P CB 0.004 31.731 31.700 0.046 0.000 0.782 87 V N -1.236 118.741 119.914 0.104 0.000 2.323 87 V HA -0.240 3.879 4.120 -0.001 0.000 0.244 87 V C 2.466 178.649 176.094 0.147 0.000 1.041 87 V CA 1.523 63.886 62.300 0.106 0.000 1.025 87 V CB -1.577 30.302 31.823 0.093 0.000 0.656 87 V HN -0.010 nan 8.190 nan 0.000 0.451 88 Y N 1.496 121.827 120.300 0.050 0.000 2.128 88 Y HA -0.292 4.257 4.550 -0.002 0.000 0.284 88 Y C 2.411 178.343 175.900 0.052 0.000 1.154 88 Y CA 2.190 60.323 58.100 0.056 0.000 1.149 88 Y CB -0.199 38.284 38.460 0.038 0.000 0.976 88 Y HN 0.276 nan 8.280 nan 0.000 0.505 89 D N -0.869 119.630 120.400 0.165 0.000 2.219 89 D HA -0.144 4.495 4.640 -0.001 0.000 0.205 89 D C 2.299 178.603 176.300 0.006 0.000 0.970 89 D CA 1.518 55.560 54.000 0.070 0.000 0.851 89 D CB -0.336 40.528 40.800 0.107 0.000 0.943 89 D HN 0.481 nan 8.370 nan 0.000 0.488 90 S N -0.695 115.022 115.700 0.028 0.000 2.562 90 S HA 0.055 4.524 4.470 -0.001 0.000 0.221 90 S C 0.988 175.612 174.600 0.039 0.000 0.975 90 S CA -0.189 58.031 58.200 0.033 0.000 0.918 90 S CB -0.099 63.130 63.200 0.048 0.000 0.772 90 S HN 0.067 nan 8.310 nan 0.000 0.531 91 L N 2.832 124.050 121.223 -0.008 0.000 2.439 91 L HA 0.393 4.732 4.340 -0.001 0.000 0.259 91 L C 0.604 177.429 176.870 -0.076 0.000 1.129 91 L CA -0.947 53.895 54.840 0.002 0.000 0.803 91 L CB 0.459 42.505 42.059 -0.022 0.000 1.161 91 L HN 0.351 nan 8.230 nan 0.000 0.462 92 D N 0.838 121.196 120.400 -0.069 0.000 2.411 92 D HA 0.126 4.766 4.640 -0.001 0.000 0.251 92 D C 0.767 176.971 176.300 -0.159 0.000 1.201 92 D CA -0.169 53.769 54.000 -0.103 0.000 0.996 92 D CB 1.362 42.098 40.800 -0.107 0.000 1.101 92 D HN 0.559 nan 8.370 nan 0.000 0.504 93 A N 0.531 123.274 122.820 -0.130 0.000 1.908 93 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 93 A C 2.366 179.860 177.584 -0.151 0.000 1.181 93 A CA 1.679 53.652 52.037 -0.107 0.000 0.627 93 A CB -0.946 18.038 19.000 -0.027 0.000 0.818 93 A HN 0.435 nan 8.150 nan 0.000 0.445 94 V N -0.139 119.609 119.914 -0.277 0.000 2.307 94 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 94 V C 2.611 178.380 176.094 -0.543 0.000 1.045 94 V CA 2.245 64.197 62.300 -0.580 0.000 1.024 94 V CB -0.810 30.549 31.823 -0.773 0.000 0.651 94 V HN 0.535 nan 8.190 nan 0.000 0.449 95 R N -0.371 119.891 120.500 -0.397 0.000 2.115 95 R HA -0.051 4.288 4.340 -0.001 0.000 0.230 95 R C 2.518 178.707 176.300 -0.184 0.000 1.111 95 R CA 0.974 56.886 56.100 -0.313 0.000 0.976 95 R CB -0.312 29.892 30.300 -0.159 0.000 0.870 95 R HN 0.462 nan 8.270 nan 0.000 0.445 96 R N 0.480 120.874 120.500 -0.176 0.000 2.091 96 R HA -0.107 4.232 4.340 -0.001 0.000 0.238 96 R C 2.326 178.629 176.300 0.006 0.000 1.136 96 R CA 1.475 57.496 56.100 -0.131 0.000 0.959 96 R CB -0.359 29.744 30.300 -0.328 0.000 0.856 96 R HN 0.206 nan 8.270 nan 0.000 0.437 97 A N 1.116 123.891 122.820 -0.076 0.000 1.902 97 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 97 A C 2.348 179.856 177.584 -0.126 0.000 1.181 97 A CA 1.690 53.709 52.037 -0.030 0.000 0.623 97 A CB -0.588 18.472 19.000 0.099 0.000 0.818 97 A HN 0.409 nan 8.150 nan 0.000 0.443 98 A N -0.756 121.861 122.820 -0.338 0.000 1.972 98 A HA -0.000 4.319 4.320 -0.001 0.000 0.219 98 A C 2.100 179.551 177.584 -0.222 0.000 1.169 98 A CA 1.651 53.381 52.037 -0.512 0.000 0.635 98 A CB -0.498 17.622 19.000 -1.466 0.000 0.810 98 A HN 0.617 nan 8.150 nan 0.000 0.446 99 L N -0.128 121.113 121.223 0.030 0.000 2.056 99 L HA -0.035 4.304 4.340 -0.001 0.000 0.207 99 L C 2.174 179.119 176.870 0.124 0.000 1.078 99 L CA 1.566 56.559 54.840 0.256 0.000 0.749 99 L CB -0.380 41.896 42.059 0.360 0.000 0.901 99 L HN 0.424 nan 8.230 nan 0.000 0.433 100 I N -0.343 120.290 120.570 0.106 0.000 2.226 100 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 100 I C 2.377 178.534 176.117 0.066 0.000 1.100 100 I CA 1.271 62.611 61.300 0.066 0.000 1.374 100 I CB -0.666 37.362 38.000 0.046 0.000 1.057 100 I HN 0.419 nan 8.210 nan 0.000 0.413 101 N N 1.455 120.173 118.700 0.029 0.000 2.036 101 N HA -0.217 4.523 4.740 -0.001 0.000 0.195 101 N C 1.946 177.522 175.510 0.111 0.000 1.037 101 N CA 1.966 55.048 53.050 0.053 0.000 0.855 101 N CB -0.129 38.385 38.487 0.046 0.000 1.033 101 N HN 0.299 nan 8.380 nan 0.000 0.423 102 M N -0.191 119.432 119.600 0.038 0.000 2.175 102 M HA -0.102 4.377 4.480 -0.001 0.000 0.264 102 M C 2.261 178.518 176.300 -0.071 0.000 1.063 102 M CA 0.920 56.159 55.300 -0.100 0.000 1.119 102 M CB -0.211 32.185 32.600 -0.339 0.000 1.377 102 M HN -0.082 nan 8.290 nan 0.000 0.415 103 V N 0.046 119.953 119.914 -0.012 0.000 2.407 103 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 103 V C 2.168 178.302 176.094 0.066 0.000 1.055 103 V CA 1.813 64.109 62.300 -0.006 0.000 1.049 103 V CB -0.751 31.066 31.823 -0.009 0.000 0.662 103 V HN 0.367 nan 8.190 nan 0.000 0.455 104 F N 0.518 120.454 119.950 -0.022 0.000 2.171 104 F HA -0.224 4.302 4.527 -0.001 0.000 0.300 104 F C 2.534 178.355 175.800 0.035 0.000 1.090 104 F CA 2.289 60.299 58.000 0.017 0.000 1.293 104 F CB -0.117 38.912 39.000 0.047 0.000 1.013 104 F HN 0.125 nan 8.300 nan 0.000 0.486 105 Q N -0.047 119.937 119.800 0.307 0.000 2.137 105 Q HA -0.122 4.217 4.340 -0.001 0.000 0.198 105 Q C 1.722 177.774 176.000 0.087 0.000 0.960 105 Q CA 1.681 57.620 55.803 0.228 0.000 0.847 105 Q CB 0.033 28.925 28.738 0.256 0.000 0.915 105 Q HN 0.622 nan 8.270 nan 0.000 0.448 106 M N -2.898 116.709 119.600 0.011 0.000 2.340 106 M HA 0.428 4.908 4.480 -0.001 0.000 0.345 106 M C 0.178 176.460 176.300 -0.029 0.000 1.008 106 M CA 0.294 55.589 55.300 -0.009 0.000 0.987 106 M CB 1.639 34.220 32.600 -0.031 0.000 1.598 106 M HN 0.060 nan 8.290 nan 0.000 0.569 107 G N 2.548 111.319 108.800 -0.047 0.000 2.705 107 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.686 107 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.686 107 G C -0.035 174.835 174.900 -0.050 0.000 1.285 107 G CA 0.096 45.166 45.100 -0.051 0.000 0.800 107 G HN 0.748 nan 8.290 nan 0.000 0.611 108 E N -0.221 119.952 120.200 -0.045 0.000 2.150 108 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 108 E C 2.153 178.739 176.600 -0.024 0.000 0.985 108 E CA 2.001 58.376 56.400 -0.042 0.000 0.814 108 E CB -0.266 29.409 29.700 -0.041 0.000 0.752 108 E HN 0.609 nan 8.360 nan 0.000 0.466 109 T N 0.397 114.942 114.554 -0.015 0.000 2.674 109 T HA -0.083 4.266 4.350 -0.001 0.000 0.265 109 T C 1.934 176.653 174.700 0.030 0.000 1.039 109 T CA 1.283 63.386 62.100 0.005 0.000 1.150 109 T CB -0.905 67.966 68.868 0.004 0.000 0.864 109 T HN 0.431 nan 8.240 nan 0.000 0.427 110 G N 1.329 110.147 108.800 0.029 0.000 2.476 110 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 110 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 110 G C 1.713 176.678 174.900 0.109 0.000 1.164 110 G CA 1.137 46.284 45.100 0.078 0.000 0.768 110 G HN 0.449 nan 8.290 nan 0.000 0.560 111 V N 1.484 121.370 119.914 -0.045 0.000 2.358 111 V HA -0.060 4.060 4.120 -0.001 0.000 0.246 111 V C 3.280 179.382 176.094 0.014 0.000 1.047 111 V CA 1.803 64.007 62.300 -0.159 0.000 1.035 111 V CB -0.850 30.832 31.823 -0.234 0.000 0.658 111 V HN 0.468 nan 8.190 nan 0.000 0.452 112 A N 0.670 123.510 122.820 0.033 0.000 2.125 112 A HA -0.047 4.273 4.320 -0.001 0.000 0.219 112 A C 2.237 179.880 177.584 0.099 0.000 1.156 112 A CA 1.524 53.591 52.037 0.050 0.000 0.671 112 A CB -0.879 18.136 19.000 0.025 0.000 0.794 112 A HN 0.559 nan 8.150 nan 0.000 0.459 113 G N -1.859 107.038 108.800 0.161 0.000 2.744 113 G HA2 0.069 4.029 3.960 -0.001 0.000 0.211 113 G HA3 0.069 4.029 3.960 -0.001 0.000 0.211 113 G C 0.498 175.484 174.900 0.143 0.000 1.143 113 G CA -0.035 45.154 45.100 0.149 0.000 0.788 113 G HN 0.469 nan 8.290 nan 0.000 0.534 114 F N 1.994 121.924 119.950 -0.032 0.000 2.733 114 F HA 0.181 4.707 4.527 -0.002 0.000 0.344 114 F C 1.942 177.721 175.800 -0.035 0.000 1.179 114 F CA -0.534 57.447 58.000 -0.033 0.000 1.316 114 F CB 0.146 39.110 39.000 -0.060 0.000 1.577 114 F HN -0.052 nan 8.300 nan 0.000 0.591 115 T N -0.499 114.099 114.554 0.073 0.000 2.665 115 T HA -0.238 4.111 4.350 -0.001 0.000 0.268 115 T C 1.946 176.659 174.700 0.022 0.000 1.035 115 T CA 1.617 63.740 62.100 0.039 0.000 1.151 115 T CB -0.085 68.787 68.868 0.007 0.000 0.862 115 T HN 0.400 nan 8.240 nan 0.000 0.438 116 N N 0.926 119.629 118.700 0.005 0.000 2.216 116 N HA 0.015 4.754 4.740 -0.001 0.000 0.183 116 N C 2.160 177.671 175.510 0.002 0.000 1.017 116 N CA 0.861 53.907 53.050 -0.006 0.000 0.861 116 N CB -0.391 38.083 38.487 -0.022 0.000 0.986 116 N HN 0.305 nan 8.380 nan 0.000 0.428 117 S N 1.593 117.316 115.700 0.039 0.000 2.383 117 S HA 0.039 4.509 4.470 -0.001 0.000 0.227 117 S C 2.184 176.773 174.600 -0.019 0.000 1.026 117 S CA 0.526 58.745 58.200 0.031 0.000 0.981 117 S CB -0.246 63.019 63.200 0.108 0.000 0.818 117 S HN 0.225 nan 8.310 nan 0.000 0.472 118 L N 1.097 122.324 121.223 0.006 0.000 1.989 118 L HA -0.143 4.197 4.340 -0.001 0.000 0.211 118 L C 2.778 179.632 176.870 -0.027 0.000 1.071 118 L CA 1.504 56.334 54.840 -0.016 0.000 0.749 118 L CB -0.498 41.571 42.059 0.017 0.000 0.890 118 L HN 0.237 nan 8.230 nan 0.000 0.431 119 R N -0.022 120.465 120.500 -0.021 0.000 2.103 119 R HA -0.209 4.131 4.340 -0.001 0.000 0.242 119 R C 2.350 178.610 176.300 -0.067 0.000 1.142 119 R CA 1.826 57.904 56.100 -0.036 0.000 0.960 119 R CB -0.172 30.110 30.300 -0.030 0.000 0.858 119 R HN 0.275 nan 8.270 nan 0.000 0.439 120 M N -0.022 119.534 119.600 -0.073 0.000 2.132 120 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 120 M C 2.162 178.362 176.300 -0.167 0.000 1.065 120 M CA 1.491 56.723 55.300 -0.112 0.000 1.122 120 M CB -0.093 32.457 32.600 -0.084 0.000 1.365 120 M HN 0.176 nan 8.290 nan 0.000 0.411 121 L N -0.473 120.682 121.223 -0.112 0.000 2.093 121 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 121 L C 2.593 179.402 176.870 -0.101 0.000 1.085 121 L CA 1.311 56.113 54.840 -0.064 0.000 0.755 121 L CB -0.607 41.440 42.059 -0.020 0.000 0.904 121 L HN 0.381 nan 8.230 nan 0.000 0.435 122 Q N 0.008 119.768 119.800 -0.068 0.000 2.135 122 Q HA -0.245 4.094 4.340 -0.001 0.000 0.204 122 Q C 1.954 177.881 176.000 -0.121 0.000 0.981 122 Q CA 1.490 57.262 55.803 -0.051 0.000 0.856 122 Q CB 0.088 28.807 28.738 -0.031 0.000 0.902 122 Q HN 0.526 nan 8.270 nan 0.000 0.425 123 Q N -0.169 119.522 119.800 -0.182 0.000 2.403 123 Q HA 0.012 4.352 4.340 -0.001 0.000 0.203 123 Q C -0.522 175.264 176.000 -0.357 0.000 0.932 123 Q CA 0.293 55.971 55.803 -0.209 0.000 0.945 123 Q CB 0.430 29.064 28.738 -0.174 0.000 1.045 123 Q HN 0.257 nan 8.270 nan 0.000 0.511 124 K N 0.121 120.151 120.400 -0.616 0.000 3.129 124 K HA -0.194 4.125 4.320 -0.001 0.000 0.273 124 K C -0.613 175.169 176.600 -1.363 0.000 1.123 124 K CA 0.532 56.012 56.287 -1.345 0.000 0.800 124 K CB -1.525 30.481 32.500 -0.822 0.000 1.238 124 K HN 0.213 nan 8.250 nan 0.000 0.492 125 R N 0.540 120.548 120.500 -0.820 0.000 3.235 125 R HA 0.113 4.453 4.340 -0.001 0.000 0.232 125 R C 0.749 176.866 176.300 -0.305 0.000 1.475 125 R CA -0.337 55.482 56.100 -0.468 0.000 1.405 125 R CB -0.234 29.914 30.300 -0.254 0.000 1.266 125 R HN 0.286 nan 8.270 nan 0.000 0.650 126 W N 0.795 122.097 121.300 0.003 0.000 2.317 126 W HA -0.229 4.431 4.660 0.000 0.000 0.318 126 W C 1.219 177.751 176.519 0.021 0.000 1.227 126 W CA 0.666 58.022 57.345 0.019 0.000 1.269 126 W CB -0.115 29.365 29.460 0.034 0.000 1.155 126 W HN 0.386 nan 8.180 nan 0.000 0.484 127 D N 0.061 120.595 120.400 0.223 0.000 2.117 127 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 127 D C 1.780 178.126 176.300 0.077 0.000 0.982 127 D CA 1.582 55.662 54.000 0.133 0.000 0.828 127 D CB -0.430 40.427 40.800 0.094 0.000 0.967 127 D HN 0.205 nan 8.370 nan 0.000 0.464 128 E N 0.269 120.490 120.200 0.035 0.000 2.110 128 E HA -0.082 4.268 4.350 -0.001 0.000 0.193 128 E C 2.034 178.645 176.600 0.019 0.000 0.988 128 E CA 1.104 57.509 56.400 0.008 0.000 0.804 128 E CB -0.108 29.575 29.700 -0.027 0.000 0.745 128 E HN 0.242 nan 8.360 nan 0.000 0.458 129 A N 1.128 123.968 122.820 0.033 0.000 1.902 129 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 129 A C 2.375 180.003 177.584 0.073 0.000 1.181 129 A CA 1.622 53.680 52.037 0.035 0.000 0.623 129 A CB -0.764 18.256 19.000 0.033 0.000 0.818 129 A HN 0.297 nan 8.150 nan 0.000 0.443 130 A N -0.635 122.254 122.820 0.114 0.000 1.940 130 A HA -0.025 4.294 4.320 -0.001 0.000 0.219 130 A C 2.229 179.849 177.584 0.060 0.000 1.176 130 A CA 1.854 53.969 52.037 0.129 0.000 0.631 130 A CB -0.842 18.242 19.000 0.140 0.000 0.814 130 A HN 0.378 nan 8.150 nan 0.000 0.446 131 V N 0.914 120.845 119.914 0.028 0.000 2.379 131 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 131 V C 2.487 178.566 176.094 -0.026 0.000 1.044 131 V CA 2.011 64.299 62.300 -0.020 0.000 1.036 131 V CB -0.820 30.995 31.823 -0.013 0.000 0.664 131 V HN 0.753 nan 8.190 nan 0.000 0.453 132 N N 0.247 118.952 118.700 0.008 0.000 2.188 132 N HA -0.118 4.622 4.740 -0.001 0.000 0.184 132 N C 1.888 177.439 175.510 0.069 0.000 1.018 132 N CA 1.277 54.336 53.050 0.015 0.000 0.858 132 N CB -0.049 38.447 38.487 0.015 0.000 0.989 132 N HN 0.423 nan 8.380 nan 0.000 0.426 133 L N 0.769 122.075 121.223 0.138 0.000 2.131 133 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 133 L C 2.402 179.444 176.870 0.287 0.000 1.092 133 L CA 1.149 56.187 54.840 0.331 0.000 0.759 133 L CB -0.327 41.975 42.059 0.405 0.000 0.903 133 L HN 0.176 nan 8.230 nan 0.000 0.435 134 A N -0.759 122.037 122.820 -0.040 0.000 2.167 134 A HA -0.057 4.262 4.320 -0.001 0.000 0.214 134 A C 1.150 178.550 177.584 -0.308 0.000 1.151 134 A CA 0.496 52.220 52.037 -0.521 0.000 0.735 134 A CB -0.177 18.274 19.000 -0.914 0.000 0.802 134 A HN 0.226 nan 8.150 nan 0.000 0.467 135 K N 1.961 122.311 120.400 -0.084 0.000 2.307 135 K HA 0.248 4.568 4.320 -0.001 0.000 0.240 135 K C -0.601 176.024 176.600 0.042 0.000 1.214 135 K CA 0.261 56.531 56.287 -0.029 0.000 1.149 135 K CB -0.235 32.243 32.500 -0.037 0.000 1.668 135 K HN 0.503 nan 8.250 nan 0.000 0.314 136 S N -0.912 114.876 115.700 0.146 0.000 2.588 136 S HA 0.263 4.732 4.470 -0.001 0.000 0.269 136 S C 0.542 175.298 174.600 0.260 0.000 1.157 136 S CA -1.137 57.175 58.200 0.186 0.000 0.824 136 S CB 2.022 65.458 63.200 0.393 0.000 1.126 136 S HN 0.514 nan 8.310 nan 0.000 0.464 137 R N -0.275 120.358 120.500 0.222 0.000 2.120 137 R HA -0.100 4.240 4.340 -0.001 0.000 0.234 137 R C 1.815 178.287 176.300 0.287 0.000 1.123 137 R CA 1.840 58.066 56.100 0.210 0.000 0.975 137 R CB -0.457 29.947 30.300 0.172 0.000 0.866 137 R HN 0.785 nan 8.270 nan 0.000 0.446 138 W N 0.814 122.243 121.300 0.215 0.000 2.317 138 W HA -0.315 4.346 4.660 0.000 0.000 0.318 138 W C 1.806 178.452 176.519 0.211 0.000 1.227 138 W CA 1.875 59.359 57.345 0.233 0.000 1.269 138 W CB -1.045 28.630 29.460 0.358 0.000 1.155 138 W HN 0.195 nan 8.180 nan 0.000 0.484 139 Y N 1.558 121.826 120.300 -0.053 0.000 2.242 139 Y HA -0.198 4.351 4.550 -0.001 0.000 0.291 139 Y C 2.148 177.947 175.900 -0.168 0.000 1.137 139 Y CA 2.666 60.568 58.100 -0.329 0.000 1.181 139 Y CB -0.929 37.462 38.460 -0.116 0.000 0.989 139 Y HN 0.045 nan 8.280 nan 0.000 0.527 140 N N -0.705 118.012 118.700 0.028 0.000 2.216 140 N HA -0.165 4.574 4.740 -0.001 0.000 0.183 140 N C 1.686 177.135 175.510 -0.102 0.000 1.017 140 N CA 1.279 54.304 53.050 -0.042 0.000 0.861 140 N CB -0.068 38.465 38.487 0.076 0.000 0.986 140 N HN 0.309 nan 8.380 nan 0.000 0.428 141 Q N -0.340 119.432 119.800 -0.047 0.000 2.096 141 Q HA 0.032 4.371 4.340 -0.001 0.000 0.197 141 Q C 0.472 176.416 176.000 -0.094 0.000 0.964 141 Q CA 1.159 56.939 55.803 -0.038 0.000 0.838 141 Q CB -0.226 28.533 28.738 0.035 0.000 0.906 141 Q HN 0.434 nan 8.270 nan 0.000 0.444 142 T N -1.775 112.682 114.554 -0.162 0.000 3.317 142 T HA 0.308 4.657 4.350 -0.001 0.000 0.361 142 T C -2.345 172.135 174.700 -0.367 0.000 1.499 142 T CA -1.616 60.372 62.100 -0.186 0.000 1.529 142 T CB 1.529 70.355 68.868 -0.070 0.000 0.997 142 T HN -0.098 nan 8.240 nan 0.000 0.624 143 P HA -0.076 nan 4.420 nan 0.000 0.217 143 P C 1.266 178.311 177.300 -0.424 0.000 1.150 143 P CA 0.995 63.699 63.100 -0.659 0.000 0.832 143 P CB 0.234 31.576 31.700 -0.597 0.000 0.787 144 N N -0.071 118.472 118.700 -0.261 0.000 2.142 144 N HA -0.137 4.603 4.740 -0.001 0.000 0.186 144 N C 2.034 177.451 175.510 -0.155 0.000 1.023 144 N CA 0.991 53.935 53.050 -0.177 0.000 0.852 144 N CB -0.646 37.765 38.487 -0.126 0.000 0.998 144 N HN 0.204 nan 8.380 nan 0.000 0.424 145 R N 1.002 121.423 120.500 -0.131 0.000 2.066 145 R HA 0.019 4.358 4.340 -0.001 0.000 0.232 145 R C 2.095 178.358 176.300 -0.062 0.000 1.131 145 R CA 1.381 57.453 56.100 -0.047 0.000 0.955 145 R CB -0.302 30.027 30.300 0.048 0.000 0.851 145 R HN 0.115 nan 8.270 nan 0.000 0.432 146 A N 1.651 124.282 122.820 -0.316 0.000 1.917 146 A HA -0.225 4.095 4.320 -0.001 0.000 0.219 146 A C 2.022 179.485 177.584 -0.201 0.000 1.182 146 A CA 1.953 53.592 52.037 -0.664 0.000 0.633 146 A CB -0.475 17.639 19.000 -1.477 0.000 0.819 146 A HN 0.436 nan 8.150 nan 0.000 0.448 147 K N -0.808 119.520 120.400 -0.120 0.000 2.063 147 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 147 K C 2.305 178.912 176.600 0.012 0.000 1.048 147 K CA 1.446 57.742 56.287 0.016 0.000 0.928 147 K CB -0.226 32.270 32.500 -0.006 0.000 0.713 147 K HN 0.410 nan 8.250 nan 0.000 0.442 148 R N 0.619 121.088 120.500 -0.052 0.000 2.081 148 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 148 R C 2.361 178.713 176.300 0.087 0.000 1.131 148 R CA 1.151 57.186 56.100 -0.109 0.000 0.960 148 R CB -0.398 29.685 30.300 -0.362 0.000 0.856 148 R HN 0.021 nan 8.270 nan 0.000 0.436 149 V N 1.347 121.375 119.914 0.190 0.000 2.307 149 V HA -0.233 3.887 4.120 -0.001 0.000 0.245 149 V C 2.260 178.482 176.094 0.213 0.000 1.045 149 V CA 1.687 64.129 62.300 0.237 0.000 1.024 149 V CB -0.338 31.751 31.823 0.443 0.000 0.651 149 V HN 0.268 nan 8.190 nan 0.000 0.449 150 I N -0.047 120.730 120.570 0.344 0.000 2.286 150 I HA -0.236 3.934 4.170 -0.001 0.000 0.248 150 I C 2.498 178.761 176.117 0.244 0.000 1.115 150 I CA 1.775 63.314 61.300 0.399 0.000 1.392 150 I CB -0.564 37.621 38.000 0.309 0.000 1.065 150 I HN 0.314 nan 8.210 nan 0.000 0.418 151 T N -0.100 114.533 114.554 0.131 0.000 2.833 151 T HA -0.148 4.201 4.350 -0.001 0.000 0.269 151 T C 1.882 176.588 174.700 0.010 0.000 1.054 151 T CA 1.875 64.014 62.100 0.065 0.000 1.135 151 T CB -0.286 68.599 68.868 0.028 0.000 0.869 151 T HN 0.382 nan 8.240 nan 0.000 0.466 152 T N 1.413 115.953 114.554 -0.023 0.000 2.746 152 T HA 0.007 4.357 4.350 -0.001 0.000 0.267 152 T C 1.577 176.119 174.700 -0.262 0.000 1.039 152 T CA 1.050 63.034 62.100 -0.194 0.000 1.142 152 T CB -0.480 68.244 68.868 -0.239 0.000 0.866 152 T HN 0.389 nan 8.240 nan 0.000 0.444 153 F N 0.846 120.741 119.950 -0.092 0.000 2.163 153 F HA 0.082 4.609 4.527 -0.000 0.000 0.297 153 F C 2.774 178.443 175.800 -0.219 0.000 1.094 153 F CA 0.642 58.556 58.000 -0.144 0.000 1.290 153 F CB -0.098 38.932 39.000 0.051 0.000 1.017 153 F HN -0.069 nan 8.300 nan 0.000 0.483 154 R N 0.235 120.820 120.500 0.141 0.000 2.091 154 R HA -0.177 4.162 4.340 -0.001 0.000 0.238 154 R C 2.205 178.442 176.300 -0.105 0.000 1.136 154 R CA 2.163 58.315 56.100 0.087 0.000 0.959 154 R CB -0.443 29.928 30.300 0.118 0.000 0.856 154 R HN 0.372 nan 8.270 nan 0.000 0.437 155 T N -4.538 109.922 114.554 -0.158 0.000 3.040 155 T HA 0.174 4.524 4.350 -0.001 0.000 0.252 155 T C 1.360 175.875 174.700 -0.309 0.000 1.064 155 T CA 0.575 62.561 62.100 -0.191 0.000 1.110 155 T CB 0.476 69.277 68.868 -0.112 0.000 0.921 155 T HN 0.401 nan 8.240 nan 0.000 0.480 156 G N 1.779 110.332 108.800 -0.412 0.000 2.153 156 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.252 156 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.252 156 G C 0.247 174.906 174.900 -0.402 0.000 0.994 156 G CA 0.844 45.670 45.100 -0.456 0.000 0.698 156 G HN 1.263 nan 8.290 nan 0.000 0.521 157 T N -4.850 109.492 114.554 -0.354 0.000 2.864 157 T HA 0.579 4.928 4.350 -0.001 0.000 0.289 157 T C 0.315 174.820 174.700 -0.325 0.000 1.082 157 T CA -0.515 61.403 62.100 -0.303 0.000 1.009 157 T CB 1.300 70.103 68.868 -0.109 0.000 1.234 157 T HN 0.275 nan 8.240 nan 0.000 0.526 158 W N 0.459 121.757 121.300 -0.003 0.000 3.400 158 W HA 0.231 4.891 4.660 -0.000 0.000 0.347 158 W C 0.902 177.480 176.519 0.098 0.000 1.218 158 W CA -0.567 56.813 57.345 0.058 0.000 1.837 158 W CB 0.028 29.503 29.460 0.025 0.000 1.067 158 W HN 0.734 nan 8.180 nan 0.000 0.701 159 D N 0.893 121.410 120.400 0.196 0.000 2.172 159 D HA -0.260 4.379 4.640 -0.001 0.000 0.196 159 D C 2.171 178.539 176.300 0.114 0.000 0.999 159 D CA 1.837 55.917 54.000 0.133 0.000 0.856 159 D CB -0.642 40.194 40.800 0.059 0.000 0.934 159 D HN 0.250 nan 8.370 nan 0.000 0.453 160 A N -0.498 122.386 122.820 0.107 0.000 2.121 160 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 160 A C 1.486 178.961 177.584 -0.181 0.000 1.154 160 A CA 0.883 52.888 52.037 -0.054 0.000 0.679 160 A CB -0.517 18.416 19.000 -0.111 0.000 0.795 160 A HN 0.287 nan 8.150 nan 0.000 0.458 161 Y N -0.462 119.907 120.300 0.115 0.000 2.442 161 Y HA 0.214 4.763 4.550 -0.001 0.000 0.250 161 Y C 0.434 176.366 175.900 0.053 0.000 1.113 161 Y CA -0.027 58.130 58.100 0.095 0.000 1.273 161 Y CB 0.400 38.948 38.460 0.147 0.000 1.138 161 Y HN 0.075 nan 8.280 nan 0.000 0.522 162 K N 1.360 121.866 120.400 0.176 0.000 2.276 162 K HA 0.186 4.505 4.320 -0.001 0.000 0.283 162 K C 0.006 176.639 176.600 0.055 0.000 1.044 162 K CA 0.167 56.515 56.287 0.102 0.000 0.944 162 K CB 0.641 33.200 32.500 0.099 0.000 1.012 162 K HN 0.145 nan 8.250 nan 0.000 0.472 163 N N -0.145 118.576 118.700 0.035 0.000 2.474 163 N HA -0.148 4.592 4.740 -0.001 0.000 0.172 163 N C 0.058 175.574 175.510 0.009 0.000 1.662 163 N CA 0.556 53.615 53.050 0.015 0.000 3.281 163 N CB -0.887 37.601 38.487 0.002 0.000 1.487 163 N HN 0.302 nan 8.380 nan 0.000 1.114 164 L N 0.000 121.232 121.223 0.015 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.849 54.840 0.014 0.000 0.813 164 L CB 0.000 42.072 42.059 0.021 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502