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 1jtm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKXXXXXXXX GIGHLLTK 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 0.000 175.729 176.300 -0.951 0.000 1.140 1 M CA 0.000 54.754 55.300 -0.909 0.000 0.988 1 M CB 0.000 31.678 32.600 -1.536 0.000 1.302 2 N N 1.986 120.234 118.700 -0.753 0.000 2.853 2 N HA 0.482 5.223 4.740 0.001 0.000 0.258 2 N C -0.078 175.269 175.510 -0.271 0.000 1.444 2 N CA -0.797 52.035 53.050 -0.364 0.000 0.837 2 N CB 0.374 38.821 38.487 -0.067 0.000 1.489 2 N HN 0.602 nan 8.380 nan 0.000 0.529 3 I N -0.151 120.370 120.570 -0.081 0.000 2.194 3 I HA -0.108 4.062 4.170 0.001 0.000 0.246 3 I C 1.226 177.196 176.117 -0.246 0.000 1.093 3 I CA 1.481 62.679 61.300 -0.171 0.000 1.355 3 I CB -0.613 37.238 38.000 -0.248 0.000 1.046 3 I HN 0.623 nan 8.210 nan 0.000 0.413 4 F N 0.870 120.760 119.950 -0.100 0.000 2.075 4 F HA -0.204 4.323 4.527 0.000 0.000 0.297 4 F C 2.541 178.392 175.800 0.084 0.000 1.113 4 F CA 1.992 59.992 58.000 0.000 0.000 1.218 4 F CB -0.746 38.231 39.000 -0.039 0.000 0.984 4 F HN 0.102 nan 8.300 nan 0.000 0.472 5 E N -0.139 120.126 120.200 0.109 0.000 2.110 5 E HA -0.261 4.089 4.350 0.001 0.000 0.193 5 E C 2.187 178.718 176.600 -0.114 0.000 0.988 5 E CA 1.299 57.683 56.400 -0.026 0.000 0.804 5 E CB -0.259 29.350 29.700 -0.151 0.000 0.745 5 E HN 0.417 nan 8.360 nan 0.000 0.458 6 M N 0.621 120.077 119.600 -0.241 0.000 2.067 6 M HA -0.202 4.278 4.480 0.001 0.000 0.260 6 M C 2.115 178.312 176.300 -0.172 0.000 1.069 6 M CA 1.592 56.669 55.300 -0.372 0.000 1.117 6 M CB -0.042 32.327 32.600 -0.385 0.000 1.334 6 M HN 0.139 nan 8.290 nan 0.000 0.407 7 L N -0.277 120.884 121.223 -0.103 0.000 2.131 7 L HA -0.200 4.141 4.340 0.001 0.000 0.210 7 L C 2.635 179.443 176.870 -0.103 0.000 1.092 7 L CA 1.210 55.985 54.840 -0.109 0.000 0.759 7 L CB -0.579 41.360 42.059 -0.201 0.000 0.903 7 L HN 0.367 nan 8.230 nan 0.000 0.435 8 R N 0.652 121.117 120.500 -0.058 0.000 2.120 8 R HA -0.143 4.197 4.340 0.001 0.000 0.234 8 R C 2.063 178.320 176.300 -0.072 0.000 1.123 8 R CA 1.459 57.467 56.100 -0.154 0.000 0.975 8 R CB -0.321 29.928 30.300 -0.085 0.000 0.866 8 R HN 0.262 nan 8.270 nan 0.000 0.446 9 I N 0.453 121.021 120.570 -0.003 0.000 2.202 9 I HA -0.229 3.941 4.170 0.001 0.000 0.242 9 I C 1.489 177.652 176.117 0.077 0.000 1.091 9 I CA 1.441 62.778 61.300 0.061 0.000 1.368 9 I CB -0.230 37.871 38.000 0.169 0.000 1.058 9 I HN 0.199 nan 8.210 nan 0.000 0.410 10 D N 0.395 120.860 120.400 0.108 0.000 2.178 10 D HA -0.139 4.501 4.640 0.001 0.000 0.202 10 D C 2.039 178.385 176.300 0.077 0.000 0.974 10 D CA 1.096 55.169 54.000 0.122 0.000 0.841 10 D CB -0.034 40.866 40.800 0.167 0.000 0.953 10 D HN 0.348 nan 8.370 nan 0.000 0.478 11 E N -0.076 120.141 120.200 0.027 0.000 2.364 11 E HA 0.210 4.560 4.350 0.001 0.000 0.196 11 E C 1.373 177.969 176.600 -0.007 0.000 0.990 11 E CA 0.446 56.870 56.400 0.041 0.000 0.886 11 E CB 0.661 30.378 29.700 0.027 0.000 0.866 11 E HN 0.181 nan 8.360 nan 0.000 0.493 12 G N 1.701 110.467 108.800 -0.056 0.000 2.752 12 G HA2 -0.238 3.722 3.960 0.001 0.000 0.234 12 G HA3 -0.238 3.722 3.960 0.001 0.000 0.234 12 G C -0.857 173.975 174.900 -0.113 0.000 1.367 12 G CA -0.052 44.998 45.100 -0.084 0.000 0.879 12 G HN 0.185 nan 8.290 nan 0.000 0.563 13 L N -0.028 121.124 121.223 -0.118 0.000 2.441 13 L HA 0.843 5.183 4.340 0.001 0.000 0.270 13 L C -0.110 176.692 176.870 -0.112 0.000 0.973 13 L CA -0.639 54.141 54.840 -0.100 0.000 0.842 13 L CB 1.690 43.699 42.059 -0.083 0.000 1.239 13 L HN 0.761 nan 8.230 nan 0.000 0.406 14 R N 5.445 125.892 120.500 -0.088 0.000 2.502 14 R HA 0.477 4.818 4.340 0.001 0.000 0.300 14 R C 0.180 176.516 176.300 0.060 0.000 0.984 14 R CA -0.650 55.398 56.100 -0.086 0.000 0.882 14 R CB 1.815 31.910 30.300 -0.341 0.000 1.180 14 R HN 0.691 nan 8.270 nan 0.000 0.444 15 L N 1.396 122.643 121.223 0.040 0.000 2.558 15 L HA 0.155 4.495 4.340 0.001 0.000 0.225 15 L C 0.557 177.475 176.870 0.079 0.000 1.128 15 L CA 0.648 55.522 54.840 0.057 0.000 0.868 15 L CB -0.123 41.952 42.059 0.027 0.000 1.006 15 L HN 0.363 nan 8.230 nan 0.000 0.454 16 K N 0.597 121.062 120.400 0.108 0.000 2.259 16 K HA 0.432 4.752 4.320 0.001 0.000 0.249 16 K C -0.255 176.473 176.600 0.214 0.000 0.942 16 K CA -0.653 55.705 56.287 0.118 0.000 0.816 16 K CB 1.659 34.208 32.500 0.081 0.000 1.155 16 K HN -0.144 nan 8.250 nan 0.000 0.428 17 I N 5.397 126.055 120.570 0.147 0.000 2.821 17 I HA -0.065 4.105 4.170 0.001 0.000 0.294 17 I C -0.249 176.023 176.117 0.258 0.000 1.210 17 I CA 0.605 61.990 61.300 0.142 0.000 1.430 17 I CB -0.290 37.719 38.000 0.014 0.000 1.356 17 I HN 0.613 nan 8.210 nan 0.000 0.563 18 Y N 4.897 125.286 120.300 0.149 0.000 2.669 18 Y HA 0.634 5.184 4.550 0.001 0.000 0.335 18 Y C -1.031 174.974 175.900 0.175 0.000 1.116 18 Y CA -1.636 56.551 58.100 0.146 0.000 1.081 18 Y CB 0.946 39.454 38.460 0.080 0.000 1.297 18 Y HN 0.235 nan 8.280 nan 0.000 0.484 19 K N 2.371 122.884 120.400 0.190 0.000 2.213 19 K HA 0.196 4.517 4.320 0.001 0.000 0.270 19 K C -0.910 175.734 176.600 0.074 0.000 1.002 19 K CA -0.798 55.483 56.287 -0.010 0.000 0.868 19 K CB 0.963 33.415 32.500 -0.080 0.000 1.093 19 K HN 0.867 nan 8.250 nan 0.000 0.454 20 D N 1.157 121.519 120.400 -0.063 0.000 2.380 20 D HA -0.091 4.549 4.640 0.001 0.000 0.254 20 D C 1.203 177.490 176.300 -0.021 0.000 1.288 20 D CA -0.081 53.931 54.000 0.020 0.000 1.008 20 D CB 0.176 40.929 40.800 -0.077 0.000 1.099 20 D HN 0.568 nan 8.370 nan 0.000 0.537 21 T N -2.804 111.752 114.554 0.004 0.000 2.897 21 T HA -0.173 4.177 4.350 0.001 0.000 0.271 21 T C 1.008 175.662 174.700 -0.076 0.000 1.084 21 T CA 1.056 63.150 62.100 -0.010 0.000 1.123 21 T CB -0.285 68.604 68.868 0.035 0.000 0.865 21 T HN 0.462 nan 8.240 nan 0.000 0.496 22 E N 0.910 121.014 120.200 -0.160 0.000 2.479 22 E HA 0.262 4.613 4.350 0.001 0.000 0.193 22 E C 1.598 177.856 176.600 -0.570 0.000 1.049 22 E CA 0.496 56.702 56.400 -0.323 0.000 0.870 22 E CB 0.044 29.563 29.700 -0.302 0.000 0.944 22 E HN 0.743 nan 8.360 nan 0.000 0.492 23 G N 1.300 109.861 108.800 -0.397 0.000 2.143 23 G HA2 -0.273 3.688 3.960 0.001 0.000 0.249 23 G HA3 -0.273 3.688 3.960 0.001 0.000 0.249 23 G C -0.280 174.353 174.900 -0.445 0.000 0.981 23 G CA -0.028 44.844 45.100 -0.380 0.000 0.665 23 G HN 0.158 nan 8.290 nan 0.000 0.528 24 Y N -0.398 119.756 120.300 -0.243 0.000 2.320 24 Y HA 0.616 5.167 4.550 0.001 0.000 0.324 24 Y C 0.762 176.473 175.900 -0.316 0.000 1.190 24 Y CA -1.863 56.069 58.100 -0.280 0.000 1.215 24 Y CB 0.454 38.805 38.460 -0.182 0.000 1.221 24 Y HN 0.156 nan 8.280 nan 0.000 0.486 25 Y N 1.506 121.835 120.300 0.048 0.000 2.544 25 Y HA 0.255 4.805 4.550 0.000 0.000 0.330 25 Y C 0.601 176.396 175.900 -0.176 0.000 1.136 25 Y CA -0.011 58.043 58.100 -0.076 0.000 1.417 25 Y CB 0.035 38.477 38.460 -0.030 0.000 1.229 25 Y HN 0.514 nan 8.280 nan 0.000 0.532 26 T N 4.468 118.898 114.554 -0.207 0.000 2.841 26 T HA 0.722 5.072 4.350 0.001 0.000 0.296 26 T C -1.084 173.320 174.700 -0.494 0.000 1.166 26 T CA -0.760 61.087 62.100 -0.421 0.000 1.007 26 T CB 2.165 70.585 68.868 -0.748 0.000 1.253 26 T HN 0.515 nan 8.240 nan 0.000 0.511 27 I N -0.608 119.885 120.570 -0.127 0.000 3.066 27 I HA 0.524 4.694 4.170 0.001 0.000 0.307 27 I C 0.575 176.892 176.117 0.334 0.000 1.366 27 I CA 0.193 61.613 61.300 0.200 0.000 0.972 27 I CB 1.641 39.729 38.000 0.146 0.000 1.307 27 I HN 0.935 nan 8.210 nan 0.000 0.470 28 G N 4.242 113.228 108.800 0.310 0.000 2.556 28 G HA2 -0.287 3.673 3.960 0.001 0.000 0.283 28 G HA3 -0.287 3.673 3.960 0.001 0.000 0.283 28 G C -0.126 174.881 174.900 0.180 0.000 1.177 28 G CA 0.337 45.552 45.100 0.191 0.000 0.978 28 G HN 0.678 nan 8.290 nan 0.000 0.554 29 I N 2.746 123.376 120.570 0.101 0.000 2.234 29 I HA 0.461 4.631 4.170 0.001 0.000 0.287 29 I C 1.450 177.699 176.117 0.220 0.000 1.131 29 I CA 0.877 62.156 61.300 -0.034 0.000 1.335 29 I CB 0.042 37.685 38.000 -0.594 0.000 1.511 29 I HN 1.765 nan 8.210 nan 0.000 0.588 30 G N 2.703 111.702 108.800 0.332 0.000 2.221 30 G HA2 -0.347 3.613 3.960 0.001 0.000 0.265 30 G HA3 -0.347 3.613 3.960 0.001 0.000 0.265 30 G C 0.161 175.240 174.900 0.297 0.000 1.041 30 G CA -0.017 45.313 45.100 0.384 0.000 0.807 30 G HN 0.757 nan 8.290 nan 0.000 0.502 31 H N -0.214 118.958 119.070 0.169 0.000 2.969 31 H HA 0.534 5.090 4.556 0.000 0.000 0.269 31 H C 0.928 176.251 175.328 -0.008 0.000 1.223 31 H CA -0.772 55.321 56.048 0.075 0.000 1.400 31 H CB 0.216 30.041 29.762 0.105 0.000 1.500 31 H HN 0.425 nan 8.280 nan 0.000 0.486 32 L N 4.574 125.595 121.223 -0.337 0.000 2.529 32 L HA -0.032 4.308 4.340 0.001 0.000 0.287 32 L C -0.142 176.566 176.870 -0.269 0.000 1.241 32 L CA 0.725 55.408 54.840 -0.261 0.000 0.857 32 L CB 0.372 42.308 42.059 -0.205 0.000 1.113 32 L HN 0.882 nan 8.230 nan 0.000 0.504 33 L N 1.798 122.965 121.223 -0.093 0.000 2.624 33 L HA 0.318 4.658 4.340 0.001 0.000 0.222 33 L C 0.398 177.259 176.870 -0.015 0.000 1.046 33 L CA 0.518 55.352 54.840 -0.010 0.000 0.872 33 L CB 0.522 42.622 42.059 0.068 0.000 1.190 33 L HN 0.793 nan 8.230 nan 0.000 0.487 34 T N -1.504 113.046 114.554 -0.006 0.000 3.003 34 T HA 0.169 4.519 4.350 0.001 0.000 0.354 34 T C -0.511 174.153 174.700 -0.060 0.000 1.651 34 T CA -0.587 61.503 62.100 -0.016 0.000 1.103 34 T CB 1.405 70.306 68.868 0.055 0.000 1.450 34 T HN -0.049 nan 8.240 nan 0.000 0.484 35 K N 1.229 121.522 120.400 -0.178 0.000 2.393 35 K HA 0.159 4.479 4.320 0.001 0.000 0.193 35 K C 0.995 177.602 176.600 0.012 0.000 1.026 35 K CA -0.048 56.032 56.287 -0.344 0.000 1.064 35 K CB 0.374 32.528 32.500 -0.576 0.000 0.833 35 K HN 0.496 nan 8.250 nan 0.000 0.521 36 S N 2.067 117.798 115.700 0.052 0.000 2.576 36 S HA 0.123 4.593 4.470 0.001 0.000 0.276 36 S C -1.829 172.876 174.600 0.175 0.000 1.339 36 S CA -1.272 56.989 58.200 0.102 0.000 1.039 36 S CB 0.847 64.094 63.200 0.079 0.000 0.902 36 S HN -0.061 nan 8.310 nan 0.000 0.516 37 P HA 0.109 nan 4.420 nan 0.000 0.245 37 P C -0.051 177.406 177.300 0.261 0.000 1.212 37 P CA 0.170 63.361 63.100 0.152 0.000 0.774 37 P CB -0.074 31.679 31.700 0.089 0.000 0.999 38 S N 0.431 116.276 115.700 0.242 0.000 2.422 38 S HA 0.213 4.683 4.470 0.001 0.000 0.298 38 S C 0.998 175.657 174.600 0.098 0.000 1.118 38 S CA -0.734 57.568 58.200 0.170 0.000 1.083 38 S CB 0.296 63.544 63.200 0.080 0.000 0.971 38 S HN -0.121 nan 8.310 nan 0.000 0.478 39 L N 5.971 127.182 121.223 -0.021 0.000 2.079 39 L HA -0.048 4.292 4.340 0.001 0.000 0.210 39 L C 1.912 178.628 176.870 -0.257 0.000 1.081 39 L CA 1.889 56.483 54.840 -0.409 0.000 0.752 39 L CB -0.789 41.108 42.059 -0.269 0.000 0.896 39 L HN 0.702 nan 8.230 nan 0.000 0.433 40 N N 0.205 118.842 118.700 -0.106 0.000 2.084 40 N HA -0.152 4.589 4.740 0.001 0.000 0.190 40 N C 1.863 177.337 175.510 -0.059 0.000 1.030 40 N CA 1.612 54.620 53.050 -0.070 0.000 0.849 40 N CB -0.469 38.000 38.487 -0.031 0.000 1.012 40 N HN 0.529 nan 8.380 nan 0.000 0.423 41 A N 1.308 124.109 122.820 -0.032 0.000 1.883 41 A HA -0.069 4.251 4.320 0.001 0.000 0.217 41 A C 2.422 179.990 177.584 -0.027 0.000 1.186 41 A CA 2.187 54.218 52.037 -0.010 0.000 0.624 41 A CB -0.937 18.079 19.000 0.028 0.000 0.822 41 A HN 0.337 nan 8.150 nan 0.000 0.444 42 A N -0.418 122.359 122.820 -0.072 0.000 1.908 42 A HA -0.212 4.109 4.320 0.001 0.000 0.218 42 A C 2.117 179.646 177.584 -0.092 0.000 1.181 42 A CA 2.089 54.068 52.037 -0.096 0.000 0.627 42 A CB -0.479 18.343 19.000 -0.297 0.000 0.818 42 A HN 0.549 nan 8.150 nan 0.000 0.445 43 K N -0.419 119.908 120.400 -0.122 0.000 2.057 43 K HA -0.127 4.193 4.320 0.001 0.000 0.207 43 K C 2.508 179.084 176.600 -0.040 0.000 1.049 43 K CA 1.414 57.654 56.287 -0.079 0.000 0.931 43 K CB -0.221 32.230 32.500 -0.081 0.000 0.714 43 K HN 0.495 nan 8.250 nan 0.000 0.440 44 S N 0.899 116.580 115.700 -0.032 0.000 2.353 44 S HA -0.200 4.270 4.470 0.001 0.000 0.222 44 S C 1.831 176.429 174.600 -0.003 0.000 1.035 44 S CA 1.345 59.536 58.200 -0.015 0.000 1.025 44 S CB -0.195 62.998 63.200 -0.010 0.000 0.902 44 S HN 0.198 nan 8.310 nan 0.000 0.440 45 E N 0.857 121.059 120.200 0.002 0.000 2.070 45 E HA -0.146 4.204 4.350 0.001 0.000 0.197 45 E C 2.092 178.711 176.600 0.033 0.000 1.004 45 E CA 1.148 57.562 56.400 0.023 0.000 0.805 45 E CB -0.784 28.935 29.700 0.032 0.000 0.744 45 E HN 0.500 nan 8.360 nan 0.000 0.451 46 L N 2.018 123.254 121.223 0.021 0.000 1.989 46 L HA -0.201 4.139 4.340 0.001 0.000 0.211 46 L C 1.642 178.514 176.870 0.003 0.000 1.071 46 L CA 2.060 56.911 54.840 0.018 0.000 0.749 46 L CB -0.804 41.257 42.059 0.004 0.000 0.890 46 L HN -0.063 nan 8.230 nan 0.000 0.431 47 D N -0.279 120.120 120.400 -0.002 0.000 2.116 47 D HA -0.263 4.377 4.640 0.001 0.000 0.193 47 D C 2.171 178.471 176.300 -0.001 0.000 0.998 47 D CA 1.753 55.751 54.000 -0.004 0.000 0.836 47 D CB -0.142 40.655 40.800 -0.006 0.000 0.951 47 D HN 0.447 nan 8.370 nan 0.000 0.449 48 K N 0.592 120.994 120.400 0.004 0.000 2.057 48 K HA -0.102 4.219 4.320 0.001 0.000 0.207 48 K C 1.973 178.579 176.600 0.009 0.000 1.049 48 K CA 1.482 57.774 56.287 0.008 0.000 0.931 48 K CB -0.094 32.413 32.500 0.012 0.000 0.714 48 K HN 0.042 nan 8.250 nan 0.000 0.440 49 A N 1.024 123.852 122.820 0.013 0.000 1.898 49 A HA -0.086 4.234 4.320 0.001 0.000 0.216 49 A C 2.005 179.575 177.584 -0.023 0.000 1.181 49 A CA 1.283 53.320 52.037 -0.000 0.000 0.620 49 A CB -0.365 18.628 19.000 -0.011 0.000 0.819 49 A HN 0.328 nan 8.150 nan 0.000 0.442 50 I N -1.400 119.157 120.570 -0.022 0.000 2.584 50 I HA 0.086 4.256 4.170 0.001 0.000 0.255 50 I C 1.824 177.935 176.117 -0.010 0.000 1.145 50 I CA 1.384 62.672 61.300 -0.020 0.000 1.462 50 I CB -1.543 36.446 38.000 -0.018 0.000 1.102 50 I HN 0.545 nan 8.210 nan 0.000 0.433 51 G N 2.622 111.418 108.800 -0.006 0.000 2.142 51 G HA2 -0.237 3.723 3.960 0.001 0.000 0.225 51 G HA3 -0.237 3.723 3.960 0.001 0.000 0.225 51 G C 0.364 175.262 174.900 -0.003 0.000 1.015 51 G CA 0.407 45.506 45.100 -0.003 0.000 0.716 51 G HN 0.622 nan 8.290 nan 0.000 0.508 52 R N -2.056 118.442 120.500 -0.004 0.000 2.741 52 R HA 0.382 4.722 4.340 0.001 0.000 0.276 52 R C -1.592 174.705 176.300 -0.005 0.000 1.028 52 R CA -0.921 55.177 56.100 -0.004 0.000 0.865 52 R CB -0.114 30.184 30.300 -0.003 0.000 1.268 52 R HN -0.012 nan 8.270 nan 0.000 0.475 53 N N 1.156 119.853 118.700 -0.004 0.000 2.402 53 N HA 0.062 4.803 4.740 0.001 0.000 0.259 53 N C 0.596 176.103 175.510 -0.005 0.000 1.167 53 N CA 0.537 53.584 53.050 -0.006 0.000 0.949 53 N CB 1.579 40.063 38.487 -0.005 0.000 1.212 53 N HN 0.670 nan 8.380 nan 0.000 0.493 54 T N -0.734 113.816 114.554 -0.006 0.000 2.983 54 T HA 0.033 4.383 4.350 0.001 0.000 0.250 54 T C 0.871 175.568 174.700 -0.005 0.000 1.037 54 T CA 0.213 62.311 62.100 -0.004 0.000 1.142 54 T CB -0.070 68.795 68.868 -0.004 0.000 0.876 54 T HN 0.446 nan 8.240 nan 0.000 0.455 55 N N 0.753 119.446 118.700 -0.010 0.000 2.815 55 N HA -0.126 4.614 4.740 0.001 0.000 0.249 55 N C 0.906 176.409 175.510 -0.012 0.000 1.114 55 N CA 1.480 54.523 53.050 -0.012 0.000 0.717 55 N CB -1.568 36.914 38.487 -0.007 0.000 1.074 55 N HN 1.225 nan 8.380 nan 0.000 0.555 56 G N -2.830 105.961 108.800 -0.015 0.000 2.179 56 G HA2 -0.262 3.698 3.960 0.001 0.000 0.260 56 G HA3 -0.262 3.698 3.960 0.001 0.000 0.260 56 G C -0.043 174.865 174.900 0.014 0.000 0.977 56 G CA 0.510 45.604 45.100 -0.011 0.000 0.641 56 G HN 0.956 nan 8.290 nan 0.000 0.533 57 V N 1.989 121.910 119.914 0.013 0.000 2.604 57 V HA 0.811 4.932 4.120 0.001 0.000 0.305 57 V C 0.536 176.640 176.094 0.018 0.000 1.043 57 V CA -0.429 61.884 62.300 0.021 0.000 0.888 57 V CB 1.817 33.650 31.823 0.016 0.000 0.995 57 V HN 0.752 nan 8.190 nan 0.000 0.429 58 I N 0.744 121.329 120.570 0.024 0.000 3.145 58 I HA 0.885 5.055 4.170 0.001 0.000 0.313 58 I C 0.162 176.290 176.117 0.018 0.000 1.122 58 I CA -0.606 60.705 61.300 0.018 0.000 0.987 58 I CB 2.584 40.595 38.000 0.019 0.000 1.236 58 I HN 0.664 nan 8.210 nan 0.000 0.453 59 T N -0.925 113.637 114.554 0.013 0.000 2.902 59 T HA 0.298 4.648 4.350 0.001 0.000 0.280 59 T C 0.786 175.495 174.700 0.015 0.000 0.992 59 T CA -0.481 61.626 62.100 0.011 0.000 1.015 59 T CB 1.773 70.646 68.868 0.007 0.000 1.044 59 T HN 0.913 nan 8.240 nan 0.000 0.520 60 K N 0.343 120.750 120.400 0.012 0.000 2.063 60 K HA -0.170 4.150 4.320 0.001 0.000 0.208 60 K C 1.491 178.104 176.600 0.022 0.000 1.048 60 K CA 1.987 58.282 56.287 0.014 0.000 0.928 60 K CB -0.306 32.198 32.500 0.006 0.000 0.713 60 K HN 0.672 nan 8.250 nan 0.000 0.442 61 D N 0.658 121.068 120.400 0.017 0.000 2.117 61 D HA -0.158 4.482 4.640 0.001 0.000 0.198 61 D C 1.708 178.024 176.300 0.027 0.000 0.982 61 D CA 1.215 55.226 54.000 0.019 0.000 0.828 61 D CB -0.079 40.726 40.800 0.009 0.000 0.967 61 D HN 0.447 nan 8.370 nan 0.000 0.464 62 E N 1.190 121.402 120.200 0.020 0.000 2.077 62 E HA -0.117 4.233 4.350 0.001 0.000 0.193 62 E C 2.220 178.838 176.600 0.030 0.000 0.989 62 E CA 0.909 57.319 56.400 0.016 0.000 0.800 62 E CB -0.073 29.630 29.700 0.006 0.000 0.746 62 E HN 0.185 nan 8.360 nan 0.000 0.452 63 A N 1.411 124.256 122.820 0.042 0.000 1.902 63 A HA -0.245 4.075 4.320 0.001 0.000 0.217 63 A C 1.929 179.592 177.584 0.131 0.000 1.181 63 A CA 1.589 53.666 52.037 0.067 0.000 0.623 63 A CB -0.386 18.646 19.000 0.053 0.000 0.818 63 A HN 0.142 nan 8.150 nan 0.000 0.443 64 E N -0.703 119.573 120.200 0.126 0.000 2.150 64 E HA -0.147 4.204 4.350 0.001 0.000 0.193 64 E C 2.037 178.755 176.600 0.197 0.000 0.985 64 E CA 1.259 57.782 56.400 0.204 0.000 0.814 64 E CB -0.050 29.727 29.700 0.129 0.000 0.752 64 E HN 0.659 nan 8.360 nan 0.000 0.466 65 K N 0.728 121.194 120.400 0.110 0.000 2.025 65 K HA -0.109 4.211 4.320 0.001 0.000 0.207 65 K C 1.984 178.646 176.600 0.104 0.000 1.049 65 K CA 0.867 57.201 56.287 0.080 0.000 0.933 65 K CB -0.023 32.499 32.500 0.036 0.000 0.714 65 K HN 0.065 nan 8.250 nan 0.000 0.438 66 L N 0.258 121.535 121.223 0.090 0.000 2.042 66 L HA -0.197 4.144 4.340 0.001 0.000 0.210 66 L C 2.396 179.424 176.870 0.262 0.000 1.076 66 L CA 1.084 55.960 54.840 0.061 0.000 0.749 66 L CB -0.516 41.479 42.059 -0.107 0.000 0.893 66 L HN 0.247 nan 8.230 nan 0.000 0.432 67 F N 1.330 121.376 119.950 0.161 0.000 2.069 67 F HA -0.267 4.260 4.527 0.001 0.000 0.298 67 F C 2.509 178.503 175.800 0.323 0.000 1.113 67 F CA 1.620 59.783 58.000 0.273 0.000 1.214 67 F CB -0.715 38.430 39.000 0.242 0.000 0.978 67 F HN 0.134 nan 8.300 nan 0.000 0.474 68 N N 0.274 119.090 118.700 0.193 0.000 2.104 68 N HA -0.221 4.520 4.740 0.001 0.000 0.190 68 N C 1.849 177.432 175.510 0.121 0.000 1.024 68 N CA 1.744 54.879 53.050 0.142 0.000 0.853 68 N CB -0.366 38.166 38.487 0.074 0.000 1.008 68 N HN 0.548 nan 8.380 nan 0.000 0.424 69 Q N 0.447 120.320 119.800 0.123 0.000 2.084 69 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 69 Q C 1.262 177.330 176.000 0.113 0.000 0.978 69 Q CA 1.152 57.015 55.803 0.101 0.000 0.844 69 Q CB -0.039 28.753 28.738 0.091 0.000 0.898 69 Q HN 0.298 nan 8.270 nan 0.000 0.426 70 D N -0.057 120.455 120.400 0.187 0.000 2.117 70 D HA -0.122 4.519 4.640 0.001 0.000 0.197 70 D C 1.959 178.371 176.300 0.186 0.000 0.987 70 D CA 0.853 54.974 54.000 0.201 0.000 0.829 70 D CB -0.128 40.882 40.800 0.349 0.000 0.961 70 D HN 0.031 nan 8.370 nan 0.000 0.460 71 V N 0.703 120.692 119.914 0.125 0.000 2.307 71 V HA -0.240 3.881 4.120 0.001 0.000 0.245 71 V C 2.031 178.107 176.094 -0.031 0.000 1.045 71 V CA 1.815 64.088 62.300 -0.044 0.000 1.024 71 V CB -0.496 31.020 31.823 -0.511 0.000 0.651 71 V HN 0.085 nan 8.190 nan 0.000 0.449 72 D N -0.014 120.387 120.400 0.002 0.000 2.116 72 D HA -0.210 4.431 4.640 0.001 0.000 0.193 72 D C 2.140 178.437 176.300 -0.004 0.000 0.998 72 D CA 1.734 55.739 54.000 0.010 0.000 0.836 72 D CB -0.187 40.636 40.800 0.037 0.000 0.951 72 D HN 0.407 nan 8.370 nan 0.000 0.449 73 A N 0.291 123.116 122.820 0.008 0.000 1.902 73 A HA -0.014 4.307 4.320 0.001 0.000 0.217 73 A C 2.299 179.865 177.584 -0.031 0.000 1.181 73 A CA 2.086 54.116 52.037 -0.012 0.000 0.623 73 A CB -1.010 17.985 19.000 -0.008 0.000 0.818 73 A HN 0.307 nan 8.150 nan 0.000 0.443 74 A N -0.416 122.397 122.820 -0.012 0.000 1.883 74 A HA -0.050 4.270 4.320 0.001 0.000 0.217 74 A C 2.245 179.788 177.584 -0.067 0.000 1.186 74 A CA 1.977 54.006 52.037 -0.014 0.000 0.624 74 A CB -1.026 18.025 19.000 0.085 0.000 0.822 74 A HN 0.428 nan 8.150 nan 0.000 0.444 75 V N -0.032 119.832 119.914 -0.083 0.000 2.261 75 V HA -0.286 3.834 4.120 0.001 0.000 0.246 75 V C 2.604 178.595 176.094 -0.172 0.000 1.047 75 V CA 2.260 64.462 62.300 -0.164 0.000 1.015 75 V CB -0.900 30.847 31.823 -0.127 0.000 0.642 75 V HN 0.522 nan 8.190 nan 0.000 0.446 76 R N 0.239 120.679 120.500 -0.101 0.000 2.105 76 R HA -0.148 4.192 4.340 0.001 0.000 0.239 76 R C 2.485 178.731 176.300 -0.090 0.000 1.135 76 R CA 1.548 57.598 56.100 -0.084 0.000 0.967 76 R CB -0.917 29.354 30.300 -0.048 0.000 0.861 76 R HN 0.617 nan 8.270 nan 0.000 0.442 77 G N 1.186 109.935 108.800 -0.086 0.000 2.440 77 G HA2 -0.246 3.715 3.960 0.001 0.000 0.218 77 G HA3 -0.246 3.715 3.960 0.001 0.000 0.218 77 G C 1.444 176.286 174.900 -0.096 0.000 1.154 77 G CA 0.695 45.748 45.100 -0.078 0.000 0.767 77 G HN 0.184 nan 8.290 nan 0.000 0.552 78 I N 0.455 120.937 120.570 -0.147 0.000 2.179 78 I HA -0.136 4.034 4.170 0.001 0.000 0.242 78 I C 2.662 178.671 176.117 -0.179 0.000 1.088 78 I CA 0.777 61.962 61.300 -0.191 0.000 1.357 78 I CB -0.193 37.585 38.000 -0.369 0.000 1.051 78 I HN 0.128 nan 8.210 nan 0.000 0.409 79 L N -0.030 121.074 121.223 -0.200 0.000 2.131 79 L HA -0.156 4.184 4.340 0.001 0.000 0.210 79 L C 2.551 179.382 176.870 -0.065 0.000 1.092 79 L CA 1.232 55.996 54.840 -0.127 0.000 0.759 79 L CB -0.611 41.380 42.059 -0.113 0.000 0.903 79 L HN 0.183 nan 8.230 nan 0.000 0.435 80 R N -0.487 119.976 120.500 -0.062 0.000 2.200 80 R HA 0.024 4.364 4.340 0.001 0.000 0.208 80 R C 0.844 177.125 176.300 -0.031 0.000 1.033 80 R CA -0.011 56.065 56.100 -0.039 0.000 1.000 80 R CB -0.155 30.122 30.300 -0.037 0.000 0.906 80 R HN 0.271 nan 8.270 nan 0.000 0.462 81 N N 0.904 119.582 118.700 -0.037 0.000 2.430 81 N HA 0.055 4.795 4.740 0.001 0.000 0.265 81 N C 0.355 175.859 175.510 -0.010 0.000 1.100 81 N CA 0.069 53.105 53.050 -0.024 0.000 0.961 81 N CB 1.641 40.112 38.487 -0.027 0.000 1.075 81 N HN 0.072 nan 8.380 nan 0.000 0.478 82 A N 4.316 127.133 122.820 -0.004 0.000 2.067 82 A HA -0.080 4.240 4.320 0.001 0.000 0.219 82 A C 1.968 179.558 177.584 0.010 0.000 1.158 82 A CA 1.216 53.255 52.037 0.004 0.000 0.661 82 A CB 0.041 19.042 19.000 0.002 0.000 0.801 82 A HN 0.741 nan 8.150 nan 0.000 0.452 83 K N -0.856 119.549 120.400 0.009 0.000 2.242 83 K HA 0.261 4.582 4.320 0.001 0.000 0.200 83 K C 1.661 178.276 176.600 0.025 0.000 1.050 83 K CA 0.392 56.688 56.287 0.016 0.000 0.981 83 K CB -0.055 32.453 32.500 0.015 0.000 0.795 83 K HN 0.435 nan 8.250 nan 0.000 0.477 84 L N 0.731 121.967 121.223 0.021 0.000 2.102 84 L HA -0.067 4.273 4.340 0.001 0.000 0.202 84 L C 2.477 179.390 176.870 0.073 0.000 1.076 84 L CA 0.937 55.798 54.840 0.036 0.000 0.761 84 L CB -0.383 41.678 42.059 0.003 0.000 0.921 84 L HN 0.090 nan 8.230 nan 0.000 0.444 85 K N 0.433 120.861 120.400 0.047 0.000 2.034 85 K HA -0.211 4.110 4.320 0.001 0.000 0.214 85 K C -0.422 176.254 176.600 0.128 0.000 1.051 85 K CA 2.085 58.418 56.287 0.077 0.000 0.931 85 K CB -1.003 31.518 32.500 0.035 0.000 0.715 85 K HN 0.197 nan 8.250 nan 0.000 0.446 86 P HA -0.115 nan 4.420 nan 0.000 0.216 86 P C 1.573 178.923 177.300 0.083 0.000 1.150 86 P CA 1.023 64.166 63.100 0.071 0.000 0.837 86 P CB -0.017 31.708 31.700 0.042 0.000 0.786 87 V N -1.116 118.856 119.914 0.096 0.000 2.283 87 V HA -0.241 3.879 4.120 0.001 0.000 0.243 87 V C 2.495 178.670 176.094 0.136 0.000 1.039 87 V CA 1.611 63.970 62.300 0.098 0.000 1.016 87 V CB -1.533 30.341 31.823 0.085 0.000 0.650 87 V HN -0.021 nan 8.190 nan 0.000 0.449 88 Y N 1.649 121.978 120.300 0.049 0.000 2.114 88 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 88 Y C 2.345 178.276 175.900 0.052 0.000 1.165 88 Y CA 2.236 60.369 58.100 0.055 0.000 1.148 88 Y CB -0.356 38.126 38.460 0.037 0.000 0.972 88 Y HN 0.311 nan 8.280 nan 0.000 0.504 89 D N -0.738 119.741 120.400 0.132 0.000 2.178 89 D HA -0.160 4.480 4.640 0.001 0.000 0.201 89 D C 2.414 178.710 176.300 -0.007 0.000 0.980 89 D CA 1.589 55.619 54.000 0.050 0.000 0.842 89 D CB -0.434 40.427 40.800 0.102 0.000 0.948 89 D HN 0.513 nan 8.370 nan 0.000 0.472 90 S N -0.492 115.219 115.700 0.019 0.000 2.489 90 S HA -0.003 4.467 4.470 0.001 0.000 0.228 90 S C 1.057 175.681 174.600 0.040 0.000 0.995 90 S CA -0.057 58.160 58.200 0.029 0.000 0.934 90 S CB -0.229 62.996 63.200 0.042 0.000 0.771 90 S HN 0.098 nan 8.310 nan 0.000 0.522 91 L N 3.095 124.318 121.223 0.000 0.000 2.439 91 L HA 0.347 4.688 4.340 0.001 0.000 0.261 91 L C 0.540 177.369 176.870 -0.068 0.000 1.153 91 L CA -0.899 53.949 54.840 0.013 0.000 0.808 91 L CB 0.387 42.440 42.059 -0.009 0.000 1.126 91 L HN 0.367 nan 8.230 nan 0.000 0.460 92 D N 1.216 121.582 120.400 -0.056 0.000 2.377 92 D HA 0.092 4.732 4.640 0.001 0.000 0.245 92 D C 0.812 177.026 176.300 -0.144 0.000 1.196 92 D CA -0.129 53.816 54.000 -0.091 0.000 0.962 92 D CB 1.285 42.027 40.800 -0.098 0.000 1.127 92 D HN 0.575 nan 8.370 nan 0.000 0.471 93 A N 0.819 123.570 122.820 -0.116 0.000 1.917 93 A HA -0.151 4.169 4.320 0.001 0.000 0.219 93 A C 2.359 179.859 177.584 -0.140 0.000 1.182 93 A CA 1.833 53.811 52.037 -0.098 0.000 0.633 93 A CB -0.956 18.030 19.000 -0.023 0.000 0.819 93 A HN 0.450 nan 8.150 nan 0.000 0.448 94 V N -0.170 119.599 119.914 -0.241 0.000 2.307 94 V HA -0.252 3.869 4.120 0.001 0.000 0.245 94 V C 2.588 178.381 176.094 -0.501 0.000 1.045 94 V CA 2.191 64.190 62.300 -0.501 0.000 1.024 94 V CB -0.838 30.551 31.823 -0.724 0.000 0.651 94 V HN 0.523 nan 8.190 nan 0.000 0.449 95 R N -0.288 119.986 120.500 -0.376 0.000 2.120 95 R HA -0.094 4.246 4.340 0.001 0.000 0.234 95 R C 2.521 178.713 176.300 -0.180 0.000 1.123 95 R CA 1.127 57.049 56.100 -0.296 0.000 0.975 95 R CB -0.321 29.879 30.300 -0.167 0.000 0.866 95 R HN 0.476 nan 8.270 nan 0.000 0.446 96 R N 0.328 120.728 120.500 -0.168 0.000 2.105 96 R HA -0.102 4.238 4.340 0.001 0.000 0.239 96 R C 2.311 178.609 176.300 -0.004 0.000 1.135 96 R CA 1.377 57.405 56.100 -0.120 0.000 0.967 96 R CB -0.330 29.784 30.300 -0.309 0.000 0.861 96 R HN 0.203 nan 8.270 nan 0.000 0.442 97 A N 1.116 123.883 122.820 -0.089 0.000 1.940 97 A HA -0.152 4.169 4.320 0.001 0.000 0.219 97 A C 2.347 179.850 177.584 -0.136 0.000 1.176 97 A CA 1.751 53.756 52.037 -0.052 0.000 0.631 97 A CB -0.615 18.407 19.000 0.037 0.000 0.814 97 A HN 0.413 nan 8.150 nan 0.000 0.446 98 A N -0.709 121.903 122.820 -0.346 0.000 1.902 98 A HA -0.015 4.305 4.320 0.001 0.000 0.217 98 A C 2.105 179.521 177.584 -0.281 0.000 1.181 98 A CA 1.691 53.380 52.037 -0.580 0.000 0.623 98 A CB -0.571 17.522 19.000 -1.510 0.000 0.818 98 A HN 0.572 nan 8.150 nan 0.000 0.443 99 L N 0.084 121.304 121.223 -0.004 0.000 2.046 99 L HA -0.112 4.229 4.340 0.001 0.000 0.208 99 L C 2.254 179.196 176.870 0.120 0.000 1.077 99 L CA 1.705 56.692 54.840 0.245 0.000 0.747 99 L CB -0.482 41.784 42.059 0.345 0.000 0.896 99 L HN 0.453 nan 8.230 nan 0.000 0.432 100 I N -0.532 120.097 120.570 0.099 0.000 2.226 100 I HA -0.311 3.859 4.170 0.001 0.000 0.245 100 I C 2.386 178.545 176.117 0.070 0.000 1.100 100 I CA 1.331 62.671 61.300 0.067 0.000 1.374 100 I CB -0.643 37.382 38.000 0.041 0.000 1.057 100 I HN 0.426 nan 8.210 nan 0.000 0.413 101 N N 1.478 120.194 118.700 0.027 0.000 2.036 101 N HA -0.225 4.515 4.740 0.001 0.000 0.195 101 N C 1.958 177.540 175.510 0.120 0.000 1.037 101 N CA 1.967 55.047 53.050 0.050 0.000 0.855 101 N CB -0.168 38.334 38.487 0.025 0.000 1.033 101 N HN 0.274 nan 8.380 nan 0.000 0.423 102 M N -0.042 119.578 119.600 0.034 0.000 2.080 102 M HA -0.159 4.322 4.480 0.001 0.000 0.260 102 M C 2.287 178.542 176.300 -0.075 0.000 1.068 102 M CA 1.277 56.506 55.300 -0.118 0.000 1.109 102 M CB -0.362 32.054 32.600 -0.308 0.000 1.342 102 M HN -0.037 nan 8.290 nan 0.000 0.405 103 V N -0.102 119.802 119.914 -0.016 0.000 2.343 103 V HA -0.273 3.847 4.120 0.001 0.000 0.247 103 V C 2.127 178.259 176.094 0.063 0.000 1.051 103 V CA 1.888 64.184 62.300 -0.008 0.000 1.036 103 V CB -0.764 31.053 31.823 -0.009 0.000 0.654 103 V HN 0.366 nan 8.190 nan 0.000 0.451 104 F N 0.587 120.529 119.950 -0.013 0.000 2.134 104 F HA -0.236 4.291 4.527 0.000 0.000 0.299 104 F C 2.574 178.416 175.800 0.071 0.000 1.097 104 F CA 2.397 60.418 58.000 0.034 0.000 1.264 104 F CB -0.194 38.842 39.000 0.060 0.000 1.001 104 F HN 0.139 nan 8.300 nan 0.000 0.479 105 Q N 0.063 120.083 119.800 0.365 0.000 2.083 105 Q HA -0.157 4.183 4.340 0.001 0.000 0.198 105 Q C 1.863 177.967 176.000 0.174 0.000 0.969 105 Q CA 1.931 57.922 55.803 0.314 0.000 0.838 105 Q CB -0.062 28.875 28.738 0.331 0.000 0.900 105 Q HN 0.617 nan 8.270 nan 0.000 0.436 106 M N -2.426 117.193 119.600 0.032 0.000 2.313 106 M HA 0.430 4.910 4.480 0.001 0.000 0.273 106 M C 0.401 176.647 176.300 -0.091 0.000 1.049 106 M CA 0.383 55.654 55.300 -0.048 0.000 1.004 106 M CB 1.431 33.987 32.600 -0.073 0.000 1.461 106 M HN 0.092 nan 8.290 nan 0.000 0.514 107 G N 2.720 111.473 108.800 -0.078 0.000 2.705 107 G HA2 -0.217 3.743 3.960 0.001 0.000 0.686 107 G HA3 -0.217 3.743 3.960 0.001 0.000 0.686 107 G C 0.089 174.946 174.900 -0.072 0.000 1.285 107 G CA 0.055 45.103 45.100 -0.086 0.000 0.800 107 G HN 0.714 nan 8.290 nan 0.000 0.611 108 E N -0.188 119.973 120.200 -0.064 0.000 2.118 108 E HA -0.159 4.191 4.350 0.001 0.000 0.195 108 E C 2.118 178.695 176.600 -0.038 0.000 0.992 108 E CA 2.063 58.431 56.400 -0.053 0.000 0.804 108 E CB -0.305 29.364 29.700 -0.052 0.000 0.741 108 E HN 0.532 nan 8.360 nan 0.000 0.458 109 T N 0.315 114.847 114.554 -0.037 0.000 2.737 109 T HA -0.065 4.286 4.350 0.001 0.000 0.265 109 T C 1.744 176.446 174.700 0.003 0.000 1.038 109 T CA 1.465 63.553 62.100 -0.020 0.000 1.144 109 T CB -0.662 68.189 68.868 -0.028 0.000 0.866 109 T HN 0.494 nan 8.240 nan 0.000 0.434 110 G N 1.036 109.832 108.800 -0.007 0.000 2.446 110 G HA2 -0.195 3.765 3.960 0.001 0.000 0.217 110 G HA3 -0.195 3.765 3.960 0.001 0.000 0.217 110 G C 1.697 176.662 174.900 0.108 0.000 1.168 110 G CA 1.149 46.275 45.100 0.042 0.000 0.771 110 G HN 0.448 nan 8.290 nan 0.000 0.551 111 V N 1.635 121.536 119.914 -0.022 0.000 2.358 111 V HA -0.098 4.023 4.120 0.001 0.000 0.246 111 V C 3.320 179.444 176.094 0.049 0.000 1.047 111 V CA 1.849 64.083 62.300 -0.110 0.000 1.035 111 V CB -0.993 30.708 31.823 -0.204 0.000 0.658 111 V HN 0.470 nan 8.190 nan 0.000 0.452 112 A N 0.765 123.609 122.820 0.039 0.000 2.076 112 A HA -0.116 4.204 4.320 0.001 0.000 0.220 112 A C 2.272 179.911 177.584 0.091 0.000 1.160 112 A CA 1.765 53.831 52.037 0.050 0.000 0.653 112 A CB -0.994 18.017 19.000 0.019 0.000 0.801 112 A HN 0.575 nan 8.150 nan 0.000 0.455 113 G N -2.074 106.811 108.800 0.140 0.000 2.598 113 G HA2 0.080 4.040 3.960 0.001 0.000 0.215 113 G HA3 0.080 4.040 3.960 0.001 0.000 0.215 113 G C 0.428 175.393 174.900 0.108 0.000 1.131 113 G CA 0.052 45.215 45.100 0.106 0.000 0.785 113 G HN 0.384 nan 8.290 nan 0.000 0.539 114 F N 2.272 122.199 119.950 -0.039 0.000 2.833 114 F HA 0.225 4.752 4.527 -0.000 0.000 0.327 114 F C 2.039 177.816 175.800 -0.038 0.000 1.184 114 F CA -0.454 57.524 58.000 -0.037 0.000 1.328 114 F CB -0.563 38.401 39.000 -0.061 0.000 1.440 114 F HN -0.065 nan 8.300 nan 0.000 0.569 115 T N -0.517 114.085 114.554 0.080 0.000 2.592 115 T HA -0.294 4.056 4.350 0.001 0.000 0.267 115 T C 2.080 176.795 174.700 0.024 0.000 1.060 115 T CA 1.979 64.102 62.100 0.038 0.000 1.167 115 T CB -0.124 68.748 68.868 0.008 0.000 0.863 115 T HN 0.371 nan 8.240 nan 0.000 0.431 116 N N 1.015 119.720 118.700 0.008 0.000 2.084 116 N HA -0.064 4.677 4.740 0.001 0.000 0.190 116 N C 2.268 177.783 175.510 0.008 0.000 1.030 116 N CA 1.413 54.462 53.050 -0.002 0.000 0.849 116 N CB -0.558 37.919 38.487 -0.017 0.000 1.012 116 N HN 0.334 nan 8.380 nan 0.000 0.423 117 S N 1.772 117.500 115.700 0.047 0.000 2.359 117 S HA -0.033 4.437 4.470 0.001 0.000 0.224 117 S C 2.256 176.847 174.600 -0.015 0.000 1.035 117 S CA 0.743 58.969 58.200 0.044 0.000 1.018 117 S CB -0.425 62.867 63.200 0.153 0.000 0.876 117 S HN 0.242 nan 8.310 nan 0.000 0.448 118 L N 1.138 122.368 121.223 0.011 0.000 2.012 118 L HA -0.171 4.169 4.340 0.001 0.000 0.210 118 L C 2.811 179.664 176.870 -0.027 0.000 1.073 118 L CA 1.569 56.398 54.840 -0.017 0.000 0.748 118 L CB -0.537 41.532 42.059 0.016 0.000 0.891 118 L HN 0.282 nan 8.230 nan 0.000 0.431 119 R N 0.345 120.832 120.500 -0.021 0.000 2.083 119 R HA -0.192 4.148 4.340 0.001 0.000 0.237 119 R C 2.348 178.608 176.300 -0.067 0.000 1.137 119 R CA 1.729 57.807 56.100 -0.036 0.000 0.951 119 R CB -0.204 30.077 30.300 -0.030 0.000 0.851 119 R HN 0.279 nan 8.270 nan 0.000 0.434 120 M N 0.461 120.018 119.600 -0.072 0.000 2.159 120 M HA -0.184 4.296 4.480 0.001 0.000 0.263 120 M C 2.224 178.426 176.300 -0.163 0.000 1.063 120 M CA 1.530 56.764 55.300 -0.110 0.000 1.110 120 M CB -0.151 32.401 32.600 -0.080 0.000 1.374 120 M HN 0.211 nan 8.290 nan 0.000 0.411 121 L N -0.572 120.585 121.223 -0.111 0.000 2.056 121 L HA -0.224 4.116 4.340 0.001 0.000 0.207 121 L C 2.595 179.414 176.870 -0.086 0.000 1.078 121 L CA 1.321 56.125 54.840 -0.061 0.000 0.749 121 L CB -0.596 41.433 42.059 -0.052 0.000 0.901 121 L HN 0.365 nan 8.230 nan 0.000 0.433 122 Q N -0.001 119.757 119.800 -0.070 0.000 2.124 122 Q HA -0.247 4.093 4.340 0.001 0.000 0.202 122 Q C 2.029 177.955 176.000 -0.123 0.000 0.977 122 Q CA 1.517 57.287 55.803 -0.055 0.000 0.850 122 Q CB 0.110 28.828 28.738 -0.033 0.000 0.901 122 Q HN 0.517 nan 8.270 nan 0.000 0.429 123 Q N -0.332 119.357 119.800 -0.186 0.000 2.451 123 Q HA 0.025 4.365 4.340 0.001 0.000 0.206 123 Q C -0.313 175.449 176.000 -0.396 0.000 0.947 123 Q CA 0.331 55.998 55.803 -0.225 0.000 0.937 123 Q CB 0.465 29.094 28.738 -0.182 0.000 1.025 123 Q HN 0.199 nan 8.270 nan 0.000 0.511 124 K N 0.100 120.095 120.400 -0.676 0.000 3.230 124 K HA -0.192 4.128 4.320 0.001 0.000 0.285 124 K C -0.687 175.071 176.600 -1.404 0.000 1.196 124 K CA 0.424 55.832 56.287 -1.465 0.000 0.838 124 K CB -1.224 30.739 32.500 -0.895 0.000 1.262 124 K HN 0.204 nan 8.250 nan 0.000 0.492 125 R N 0.463 120.485 120.500 -0.797 0.000 3.657 125 R HA 0.080 4.421 4.340 0.001 0.000 0.220 125 R C 0.709 176.839 176.300 -0.283 0.000 1.548 125 R CA -0.279 55.550 56.100 -0.453 0.000 1.465 125 R CB -0.252 29.904 30.300 -0.240 0.000 1.330 125 R HN 0.272 nan 8.270 nan 0.000 0.707 126 W N 0.784 122.082 121.300 -0.002 0.000 2.315 126 W HA -0.216 4.444 4.660 -0.000 0.000 0.323 126 W C 1.360 177.889 176.519 0.017 0.000 1.233 126 W CA 0.590 57.943 57.345 0.013 0.000 1.267 126 W CB -0.194 29.284 29.460 0.030 0.000 1.160 126 W HN 0.358 nan 8.180 nan 0.000 0.474 127 D N 0.297 120.826 120.400 0.215 0.000 2.104 127 D HA -0.175 4.466 4.640 0.001 0.000 0.194 127 D C 1.796 178.142 176.300 0.078 0.000 0.994 127 D CA 1.780 55.857 54.000 0.129 0.000 0.830 127 D CB -0.553 40.299 40.800 0.087 0.000 0.959 127 D HN 0.251 nan 8.370 nan 0.000 0.452 128 E N 0.349 120.571 120.200 0.037 0.000 2.077 128 E HA -0.101 4.250 4.350 0.001 0.000 0.193 128 E C 2.066 178.679 176.600 0.021 0.000 0.989 128 E CA 1.172 57.578 56.400 0.010 0.000 0.800 128 E CB -0.136 29.549 29.700 -0.025 0.000 0.746 128 E HN 0.239 nan 8.360 nan 0.000 0.452 129 A N 1.264 124.104 122.820 0.034 0.000 1.902 129 A HA -0.155 4.165 4.320 0.001 0.000 0.217 129 A C 2.388 180.017 177.584 0.075 0.000 1.181 129 A CA 1.781 53.840 52.037 0.037 0.000 0.623 129 A CB -0.839 18.180 19.000 0.033 0.000 0.818 129 A HN 0.304 nan 8.150 nan 0.000 0.443 130 A N -0.568 122.318 122.820 0.111 0.000 1.883 130 A HA -0.042 4.278 4.320 0.001 0.000 0.217 130 A C 2.249 179.868 177.584 0.058 0.000 1.186 130 A CA 1.905 54.015 52.037 0.121 0.000 0.624 130 A CB -1.014 18.063 19.000 0.129 0.000 0.822 130 A HN 0.412 nan 8.150 nan 0.000 0.444 131 V N 1.075 121.006 119.914 0.029 0.000 2.295 131 V HA -0.278 3.842 4.120 0.001 0.000 0.246 131 V C 2.512 178.597 176.094 -0.014 0.000 1.049 131 V CA 2.179 64.470 62.300 -0.014 0.000 1.024 131 V CB -0.946 30.872 31.823 -0.010 0.000 0.648 131 V HN 0.738 nan 8.190 nan 0.000 0.447 132 N N 0.132 118.844 118.700 0.020 0.000 2.120 132 N HA -0.144 4.597 4.740 0.001 0.000 0.188 132 N C 1.927 177.494 175.510 0.094 0.000 1.024 132 N CA 1.498 54.568 53.050 0.033 0.000 0.852 132 N CB -0.084 38.423 38.487 0.033 0.000 1.003 132 N HN 0.418 nan 8.380 nan 0.000 0.424 133 L N 0.886 122.208 121.223 0.164 0.000 2.079 133 L HA -0.144 4.196 4.340 0.001 0.000 0.210 133 L C 2.533 179.598 176.870 0.326 0.000 1.081 133 L CA 1.282 56.338 54.840 0.359 0.000 0.752 133 L CB -0.434 41.872 42.059 0.411 0.000 0.896 133 L HN 0.184 nan 8.230 nan 0.000 0.433 134 A N -0.269 122.563 122.820 0.021 0.000 2.121 134 A HA -0.133 4.187 4.320 0.001 0.000 0.218 134 A C 1.291 178.749 177.584 -0.210 0.000 1.154 134 A CA 0.894 52.703 52.037 -0.381 0.000 0.679 134 A CB -0.323 18.183 19.000 -0.824 0.000 0.795 134 A HN 0.272 nan 8.150 nan 0.000 0.458 135 K N 1.652 122.028 120.400 -0.040 0.000 2.502 135 K HA 0.274 4.594 4.320 0.001 0.000 0.244 135 K C -0.506 176.127 176.600 0.055 0.000 1.249 135 K CA 0.305 56.592 56.287 -0.000 0.000 1.193 135 K CB 0.018 32.506 32.500 -0.020 0.000 1.674 135 K HN 0.468 nan 8.250 nan 0.000 0.302 136 S N -1.262 114.530 115.700 0.155 0.000 2.570 136 S HA 0.305 4.775 4.470 0.001 0.000 0.270 136 S C 0.530 175.287 174.600 0.261 0.000 1.149 136 S CA -1.226 57.094 58.200 0.199 0.000 0.837 136 S CB 1.787 65.234 63.200 0.412 0.000 1.124 136 S HN 0.467 nan 8.310 nan 0.000 0.465 137 R N -0.184 120.451 120.500 0.224 0.000 2.096 137 R HA -0.113 4.227 4.340 0.001 0.000 0.235 137 R C 1.797 178.285 176.300 0.313 0.000 1.127 137 R CA 1.865 58.096 56.100 0.218 0.000 0.968 137 R CB -0.464 29.938 30.300 0.170 0.000 0.861 137 R HN 0.791 nan 8.270 nan 0.000 0.440 138 W N 0.770 122.209 121.300 0.231 0.000 2.317 138 W HA -0.312 4.349 4.660 0.002 0.000 0.318 138 W C 1.865 178.526 176.519 0.237 0.000 1.227 138 W CA 1.945 59.444 57.345 0.257 0.000 1.269 138 W CB -0.967 28.713 29.460 0.368 0.000 1.155 138 W HN 0.195 nan 8.180 nan 0.000 0.484 139 Y N 1.651 121.941 120.300 -0.017 0.000 2.181 139 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 139 Y C 2.131 177.948 175.900 -0.138 0.000 1.146 139 Y CA 2.739 60.672 58.100 -0.278 0.000 1.164 139 Y CB -0.963 37.430 38.460 -0.112 0.000 0.982 139 Y HN 0.027 nan 8.280 nan 0.000 0.515 140 N N -0.616 118.131 118.700 0.079 0.000 2.244 140 N HA -0.160 4.580 4.740 0.001 0.000 0.183 140 N C 1.647 177.118 175.510 -0.064 0.000 1.016 140 N CA 1.218 54.267 53.050 -0.001 0.000 0.866 140 N CB -0.067 38.482 38.487 0.103 0.000 0.980 140 N HN 0.348 nan 8.380 nan 0.000 0.430 141 Q N -0.429 119.361 119.800 -0.017 0.000 2.123 141 Q HA 0.056 4.396 4.340 0.001 0.000 0.196 141 Q C 0.596 176.559 176.000 -0.062 0.000 0.958 141 Q CA 1.155 56.955 55.803 -0.004 0.000 0.841 141 Q CB -0.110 28.677 28.738 0.082 0.000 0.915 141 Q HN 0.448 nan 8.270 nan 0.000 0.455 142 T N -2.013 112.464 114.554 -0.128 0.000 3.466 142 T HA 0.302 4.652 4.350 0.001 0.000 0.297 142 T C -2.338 172.147 174.700 -0.359 0.000 1.640 142 T CA -1.635 60.365 62.100 -0.166 0.000 1.631 142 T CB 1.217 70.063 68.868 -0.037 0.000 0.928 142 T HN -0.118 nan 8.240 nan 0.000 0.688 143 P HA -0.130 nan 4.420 nan 0.000 0.215 143 P C 1.319 178.346 177.300 -0.454 0.000 1.157 143 P CA 1.267 63.941 63.100 -0.710 0.000 0.874 143 P CB 0.154 31.468 31.700 -0.644 0.000 0.790 144 N N -0.485 118.053 118.700 -0.271 0.000 2.084 144 N HA -0.154 4.586 4.740 0.001 0.000 0.190 144 N C 1.957 177.382 175.510 -0.141 0.000 1.030 144 N CA 0.992 53.938 53.050 -0.173 0.000 0.849 144 N CB -0.864 37.551 38.487 -0.120 0.000 1.012 144 N HN 0.135 nan 8.380 nan 0.000 0.423 145 R N 0.894 121.323 120.500 -0.118 0.000 2.066 145 R HA 0.015 4.355 4.340 0.001 0.000 0.232 145 R C 1.959 178.228 176.300 -0.052 0.000 1.131 145 R CA 1.300 57.384 56.100 -0.027 0.000 0.955 145 R CB -0.372 29.963 30.300 0.060 0.000 0.851 145 R HN 0.196 nan 8.270 nan 0.000 0.432 146 A N 1.711 124.341 122.820 -0.316 0.000 1.892 146 A HA -0.224 4.097 4.320 0.001 0.000 0.218 146 A C 2.089 179.570 177.584 -0.172 0.000 1.188 146 A CA 1.858 53.514 52.037 -0.636 0.000 0.631 146 A CB -0.433 17.828 19.000 -1.233 0.000 0.822 146 A HN 0.367 nan 8.150 nan 0.000 0.447 147 K N -0.749 119.593 120.400 -0.096 0.000 2.044 147 K HA -0.193 4.128 4.320 0.001 0.000 0.210 147 K C 2.327 178.944 176.600 0.028 0.000 1.049 147 K CA 1.720 58.026 56.287 0.032 0.000 0.927 147 K CB -0.273 32.225 32.500 -0.003 0.000 0.713 147 K HN 0.423 nan 8.250 nan 0.000 0.443 148 R N 0.546 121.030 120.500 -0.026 0.000 2.091 148 R HA -0.125 4.216 4.340 0.001 0.000 0.238 148 R C 2.388 178.756 176.300 0.112 0.000 1.136 148 R CA 1.404 57.465 56.100 -0.065 0.000 0.959 148 R CB -0.480 29.660 30.300 -0.266 0.000 0.856 148 R HN 0.041 nan 8.270 nan 0.000 0.437 149 V N 1.258 121.293 119.914 0.201 0.000 2.307 149 V HA -0.221 3.900 4.120 0.001 0.000 0.245 149 V C 2.280 178.502 176.094 0.214 0.000 1.045 149 V CA 1.658 64.093 62.300 0.226 0.000 1.024 149 V CB -0.359 31.719 31.823 0.424 0.000 0.651 149 V HN 0.252 nan 8.190 nan 0.000 0.449 150 I N 0.090 120.866 120.570 0.344 0.000 2.208 150 I HA -0.283 3.887 4.170 0.001 0.000 0.245 150 I C 2.538 178.803 176.117 0.246 0.000 1.097 150 I CA 1.992 63.527 61.300 0.391 0.000 1.363 150 I CB -0.572 37.606 38.000 0.297 0.000 1.051 150 I HN 0.317 nan 8.210 nan 0.000 0.413 151 T N -0.179 114.457 114.554 0.137 0.000 2.833 151 T HA -0.163 4.187 4.350 0.001 0.000 0.269 151 T C 1.859 176.571 174.700 0.020 0.000 1.054 151 T CA 1.921 64.063 62.100 0.071 0.000 1.135 151 T CB -0.295 68.592 68.868 0.032 0.000 0.869 151 T HN 0.404 nan 8.240 nan 0.000 0.466 152 T N 1.582 116.130 114.554 -0.011 0.000 2.737 152 T HA -0.012 4.338 4.350 0.001 0.000 0.265 152 T C 1.553 176.121 174.700 -0.221 0.000 1.038 152 T CA 0.913 62.913 62.100 -0.167 0.000 1.144 152 T CB -0.458 68.269 68.868 -0.236 0.000 0.866 152 T HN 0.252 nan 8.240 nan 0.000 0.434 153 F N 1.423 121.315 119.950 -0.098 0.000 2.171 153 F HA 0.046 4.573 4.527 0.000 0.000 0.300 153 F C 2.562 178.232 175.800 -0.218 0.000 1.090 153 F CA 0.677 58.593 58.000 -0.139 0.000 1.293 153 F CB -0.415 38.613 39.000 0.045 0.000 1.013 153 F HN -0.007 nan 8.300 nan 0.000 0.486 154 R N -0.152 120.420 120.500 0.121 0.000 2.066 154 R HA -0.139 4.202 4.340 0.001 0.000 0.232 154 R C 2.124 178.352 176.300 -0.119 0.000 1.131 154 R CA 2.049 58.196 56.100 0.078 0.000 0.955 154 R CB -0.393 29.979 30.300 0.121 0.000 0.851 154 R HN 0.406 nan 8.270 nan 0.000 0.432 155 T N -4.372 110.085 114.554 -0.161 0.000 3.037 155 T HA 0.185 4.535 4.350 0.001 0.000 0.251 155 T C 1.265 175.780 174.700 -0.308 0.000 1.079 155 T CA 0.543 62.528 62.100 -0.192 0.000 1.067 155 T CB 0.706 69.511 68.868 -0.105 0.000 0.948 155 T HN 0.397 nan 8.240 nan 0.000 0.496 156 G N 1.846 110.401 108.800 -0.409 0.000 2.168 156 G HA2 -0.234 3.726 3.960 0.001 0.000 0.257 156 G HA3 -0.234 3.726 3.960 0.001 0.000 0.257 156 G C 0.244 174.909 174.900 -0.392 0.000 0.997 156 G CA 0.844 45.672 45.100 -0.453 0.000 0.708 156 G HN 1.267 nan 8.290 nan 0.000 0.520 157 T N -4.540 109.811 114.554 -0.338 0.000 2.926 157 T HA 0.575 4.925 4.350 0.001 0.000 0.289 157 T C 0.486 175.008 174.700 -0.295 0.000 1.054 157 T CA -0.471 61.462 62.100 -0.278 0.000 1.015 157 T CB 1.383 70.193 68.868 -0.098 0.000 1.167 157 T HN 0.276 nan 8.240 nan 0.000 0.526 158 W N 0.283 121.588 121.300 0.009 0.000 3.353 158 W HA 0.223 4.883 4.660 0.000 0.000 0.304 158 W C 1.075 177.664 176.519 0.117 0.000 1.273 158 W CA -0.527 56.864 57.345 0.077 0.000 1.773 158 W CB -0.103 29.385 29.460 0.046 0.000 1.095 158 W HN 0.734 nan 8.180 nan 0.000 0.676 159 D N 1.079 121.603 120.400 0.208 0.000 2.170 159 D HA -0.273 4.367 4.640 0.001 0.000 0.193 159 D C 2.200 178.558 176.300 0.098 0.000 1.004 159 D CA 2.036 56.114 54.000 0.129 0.000 0.860 159 D CB -0.732 40.103 40.800 0.058 0.000 0.931 159 D HN 0.221 nan 8.370 nan 0.000 0.448 160 A N -0.446 122.418 122.820 0.074 0.000 2.125 160 A HA -0.166 4.154 4.320 0.001 0.000 0.219 160 A C 1.474 178.858 177.584 -0.333 0.000 1.156 160 A CA 0.934 52.898 52.037 -0.121 0.000 0.671 160 A CB -0.634 18.259 19.000 -0.177 0.000 0.794 160 A HN 0.304 nan 8.150 nan 0.000 0.459 161 Y N -0.268 120.101 120.300 0.115 0.000 2.449 161 Y HA 0.208 4.759 4.550 0.001 0.000 0.254 161 Y C 1.147 177.076 175.900 0.050 0.000 1.140 161 Y CA 0.029 58.183 58.100 0.090 0.000 1.272 161 Y CB 0.248 38.781 38.460 0.121 0.000 1.114 161 Y HN 0.136 nan 8.280 nan 0.000 0.525 172 I N 0.116 120.767 120.570 0.134 0.000 2.433 172 I HA 0.951 5.121 4.170 0.001 0.000 0.292 172 I C 1.051 177.288 176.117 0.199 0.000 1.001 172 I CA -0.070 61.345 61.300 0.193 0.000 1.119 172 I CB 1.379 39.491 38.000 0.186 0.000 1.289 172 I HN 0.277 nan 8.210 nan 0.000 0.438 173 G N 2.355 111.318 108.800 0.272 0.000 2.760 173 G HA2 0.435 4.395 3.960 0.001 0.000 0.214 173 G HA3 0.435 4.395 3.960 0.001 0.000 0.214 173 G C 0.499 175.505 174.900 0.176 0.000 1.212 173 G CA 0.638 45.920 45.100 0.304 0.000 0.858 173 G HN 0.828 nan 8.290 nan 0.000 0.611 174 H N -2.447 116.725 119.070 0.170 0.000 3.048 174 H HA 0.773 5.329 4.556 0.001 0.000 0.296 174 H C -0.901 174.394 175.328 -0.055 0.000 1.508 174 H CA -0.810 55.275 56.048 0.063 0.000 1.250 174 H CB 2.196 31.964 29.762 0.010 0.000 1.896 174 H HN 0.050 nan 8.280 nan 0.000 0.604 175 L N 1.065 122.212 121.223 -0.126 0.000 4.450 175 L HA 0.240 4.580 4.340 0.001 0.000 0.217 175 L C -1.109 175.471 176.870 -0.482 0.000 1.090 175 L CA 0.289 54.823 54.840 -0.511 0.000 1.395 175 L CB -0.941 40.199 42.059 -1.531 0.000 1.704 175 L HN 1.041 nan 8.230 nan 0.000 0.713 176 L N -0.145 120.846 121.223 -0.387 0.000 2.456 176 L HA 0.348 4.689 4.340 0.001 0.000 0.574 176 L C 0.125 176.660 176.870 -0.558 0.000 1.000 176 L CA 1.760 56.370 54.840 -0.384 0.000 1.269 176 L CB -2.265 39.629 42.059 -0.274 0.000 1.865 176 L HN 2.111 nan 8.230 nan 0.000 0.941 177 T N -0.419 113.974 114.554 -0.269 0.000 2.705 177 T HA 0.896 5.246 4.350 0.001 0.000 0.281 177 T C 0.566 175.202 174.700 -0.108 0.000 1.851 177 T CA 1.156 63.154 62.100 -0.170 0.000 0.991 177 T CB -0.922 67.873 68.868 -0.122 0.000 2.076 177 T HN 3.096 nan 8.240 nan 0.000 0.510 178 K N 0.000 120.362 120.400 -0.064 0.000 2.780 178 K HA 0.000 4.320 4.320 0.001 0.000 0.191 178 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 178 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543