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 1c6f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.753 176.300 -0.912 0.000 1.140 1 M CA 0.000 54.778 55.300 -0.871 0.000 0.988 1 M CB 0.000 31.748 32.600 -1.420 0.000 1.302 2 N N 1.582 119.820 118.700 -0.770 0.000 3.106 2 N HA 0.455 5.194 4.740 -0.001 0.000 0.253 2 N C -0.162 175.174 175.510 -0.290 0.000 1.506 2 N CA -0.588 52.240 53.050 -0.370 0.000 0.876 2 N CB 0.209 38.651 38.487 -0.074 0.000 1.452 2 N HN 0.634 nan 8.380 nan 0.000 0.542 3 I N -0.345 120.170 120.570 -0.091 0.000 2.208 3 I HA -0.034 4.136 4.170 -0.001 0.000 0.245 3 I C 1.161 177.114 176.117 -0.274 0.000 1.097 3 I CA 1.484 62.671 61.300 -0.188 0.000 1.363 3 I CB -0.564 37.286 38.000 -0.251 0.000 1.051 3 I HN 0.596 nan 8.210 nan 0.000 0.413 4 F N 0.924 120.799 119.950 -0.126 0.000 2.113 4 F HA -0.138 4.388 4.527 -0.001 0.000 0.297 4 F C 2.529 178.372 175.800 0.072 0.000 1.103 4 F CA 1.784 59.764 58.000 -0.033 0.000 1.248 4 F CB -0.758 38.203 39.000 -0.066 0.000 0.999 4 F HN 0.104 nan 8.300 nan 0.000 0.475 5 E N -0.222 120.042 120.200 0.107 0.000 2.150 5 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 5 E C 2.183 178.724 176.600 -0.099 0.000 0.985 5 E CA 1.116 57.510 56.400 -0.012 0.000 0.814 5 E CB -0.255 29.353 29.700 -0.153 0.000 0.752 5 E HN 0.434 nan 8.360 nan 0.000 0.466 6 M N 0.584 120.047 119.600 -0.227 0.000 2.099 6 M HA -0.157 4.322 4.480 -0.001 0.000 0.262 6 M C 2.038 178.257 176.300 -0.135 0.000 1.067 6 M CA 1.459 56.549 55.300 -0.350 0.000 1.124 6 M CB 0.064 32.421 32.600 -0.406 0.000 1.353 6 M HN 0.117 nan 8.290 nan 0.000 0.410 7 L N -0.191 120.984 121.223 -0.080 0.000 2.201 7 L HA -0.162 4.178 4.340 -0.001 0.000 0.212 7 L C 2.547 179.371 176.870 -0.076 0.000 1.105 7 L CA 0.754 55.547 54.840 -0.077 0.000 0.775 7 L CB -0.535 41.420 42.059 -0.174 0.000 0.913 7 L HN 0.322 nan 8.230 nan 0.000 0.440 8 R N 0.789 121.274 120.500 -0.026 0.000 2.115 8 R HA -0.114 4.225 4.340 -0.001 0.000 0.230 8 R C 1.923 178.187 176.300 -0.059 0.000 1.111 8 R CA 1.549 57.569 56.100 -0.133 0.000 0.976 8 R CB -0.439 29.837 30.300 -0.040 0.000 0.870 8 R HN 0.279 nan 8.270 nan 0.000 0.445 9 I N 0.197 120.773 120.570 0.009 0.000 2.233 9 I HA -0.181 3.988 4.170 -0.001 0.000 0.243 9 I C 1.387 177.554 176.117 0.084 0.000 1.093 9 I CA 1.385 62.723 61.300 0.065 0.000 1.380 9 I CB -0.207 37.888 38.000 0.158 0.000 1.067 9 I HN 0.138 nan 8.210 nan 0.000 0.413 10 D N 0.374 120.847 120.400 0.121 0.000 2.219 10 D HA -0.125 4.514 4.640 -0.001 0.000 0.205 10 D C 2.034 178.384 176.300 0.083 0.000 0.970 10 D CA 1.007 55.084 54.000 0.127 0.000 0.851 10 D CB 0.027 40.933 40.800 0.177 0.000 0.943 10 D HN 0.323 nan 8.370 nan 0.000 0.488 11 E N -0.172 120.052 120.200 0.040 0.000 2.340 11 E HA 0.218 4.567 4.350 -0.001 0.000 0.198 11 E C 1.385 177.990 176.600 0.009 0.000 0.961 11 E CA 0.523 56.958 56.400 0.057 0.000 0.905 11 E CB 0.646 30.381 29.700 0.058 0.000 0.884 11 E HN 0.178 nan 8.360 nan 0.000 0.491 12 G N 1.585 110.357 108.800 -0.047 0.000 2.741 12 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.222 12 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.222 12 G C -0.977 173.863 174.900 -0.100 0.000 1.364 12 G CA -0.113 44.939 45.100 -0.079 0.000 0.866 12 G HN 0.186 nan 8.290 nan 0.000 0.555 13 L N -0.261 120.900 121.223 -0.104 0.000 2.476 13 L HA 0.868 5.207 4.340 -0.001 0.000 0.269 13 L C -0.263 176.556 176.870 -0.085 0.000 0.965 13 L CA -0.738 54.056 54.840 -0.077 0.000 0.845 13 L CB 1.776 43.792 42.059 -0.071 0.000 1.259 13 L HN 0.821 nan 8.230 nan 0.000 0.403 14 R N 5.206 125.679 120.500 -0.044 0.000 2.532 14 R HA 0.511 4.850 4.340 -0.001 0.000 0.297 14 R C 0.107 176.468 176.300 0.102 0.000 0.984 14 R CA -0.665 55.408 56.100 -0.045 0.000 0.884 14 R CB 1.939 32.062 30.300 -0.295 0.000 1.182 14 R HN 0.725 nan 8.270 nan 0.000 0.442 15 L N 1.159 122.424 121.223 0.070 0.000 2.592 15 L HA 0.194 4.534 4.340 -0.001 0.000 0.227 15 L C 0.562 177.489 176.870 0.096 0.000 1.127 15 L CA 0.444 55.331 54.840 0.078 0.000 0.884 15 L CB -0.072 42.013 42.059 0.042 0.000 1.065 15 L HN 0.253 nan 8.230 nan 0.000 0.457 16 K N 1.116 121.594 120.400 0.131 0.000 2.318 16 K HA 0.421 4.741 4.320 -0.001 0.000 0.249 16 K C -0.427 176.304 176.600 0.219 0.000 0.942 16 K CA -0.958 55.408 56.287 0.132 0.000 0.808 16 K CB 1.587 34.147 32.500 0.100 0.000 1.189 16 K HN -0.144 nan 8.250 nan 0.000 0.428 17 I N 5.100 125.759 120.570 0.149 0.000 2.845 17 I HA -0.109 4.060 4.170 -0.001 0.000 0.296 17 I C 0.141 176.409 176.117 0.251 0.000 1.216 17 I CA 0.618 62.003 61.300 0.141 0.000 1.438 17 I CB -0.216 37.813 38.000 0.047 0.000 1.342 17 I HN 0.568 nan 8.210 nan 0.000 0.577 18 Y N 4.371 124.773 120.300 0.171 0.000 2.677 18 Y HA 0.652 5.201 4.550 -0.001 0.000 0.334 18 Y C -1.131 174.864 175.900 0.158 0.000 1.154 18 Y CA -1.570 56.619 58.100 0.148 0.000 1.070 18 Y CB 0.952 39.464 38.460 0.087 0.000 1.294 18 Y HN 0.262 nan 8.280 nan 0.000 0.475 19 K N 1.843 122.361 120.400 0.196 0.000 2.138 19 K HA 0.241 4.560 4.320 -0.001 0.000 0.263 19 K C -0.939 175.734 176.600 0.122 0.000 0.965 19 K CA -0.850 55.433 56.287 -0.006 0.000 0.868 19 K CB 1.339 33.781 32.500 -0.096 0.000 1.083 19 K HN 0.859 nan 8.250 nan 0.000 0.443 20 D N 0.164 120.571 120.400 0.011 0.000 2.425 20 D HA -0.062 4.577 4.640 -0.001 0.000 0.274 20 D C 1.149 177.470 176.300 0.034 0.000 1.242 20 D CA -0.190 53.878 54.000 0.113 0.000 1.060 20 D CB -0.064 40.793 40.800 0.095 0.000 1.112 20 D HN 0.558 nan 8.370 nan 0.000 0.561 21 T N -3.041 111.545 114.554 0.053 0.000 2.929 21 T HA -0.115 4.235 4.350 -0.001 0.000 0.271 21 T C 0.979 175.639 174.700 -0.068 0.000 1.085 21 T CA 0.861 62.967 62.100 0.009 0.000 1.125 21 T CB -0.252 68.639 68.868 0.040 0.000 0.874 21 T HN 0.411 nan 8.240 nan 0.000 0.494 22 E N 0.860 120.971 120.200 -0.148 0.000 2.474 22 E HA 0.263 4.612 4.350 -0.001 0.000 0.195 22 E C 1.556 177.789 176.600 -0.611 0.000 1.039 22 E CA 0.500 56.693 56.400 -0.345 0.000 0.881 22 E CB 0.179 29.650 29.700 -0.382 0.000 0.970 22 E HN 0.730 nan 8.360 nan 0.000 0.486 23 G N 1.240 109.774 108.800 -0.443 0.000 2.141 23 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.242 23 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.242 23 G C -0.325 174.265 174.900 -0.516 0.000 0.982 23 G CA -0.083 44.761 45.100 -0.426 0.000 0.662 23 G HN 0.145 nan 8.290 nan 0.000 0.527 24 Y N -0.390 119.794 120.300 -0.194 0.000 2.334 24 Y HA 0.645 5.194 4.550 -0.001 0.000 0.328 24 Y C 0.658 176.409 175.900 -0.248 0.000 1.130 24 Y CA -2.033 55.927 58.100 -0.234 0.000 1.163 24 Y CB 0.564 38.953 38.460 -0.119 0.000 1.207 24 Y HN 0.150 nan 8.280 nan 0.000 0.471 25 Y N 1.486 121.845 120.300 0.100 0.000 2.544 25 Y HA 0.276 4.825 4.550 -0.001 0.000 0.330 25 Y C 0.635 176.457 175.900 -0.131 0.000 1.136 25 Y CA 0.154 58.230 58.100 -0.040 0.000 1.417 25 Y CB 0.121 38.575 38.460 -0.010 0.000 1.229 25 Y HN 0.523 nan 8.280 nan 0.000 0.532 26 T N 4.339 118.792 114.554 -0.168 0.000 2.841 26 T HA 0.732 5.081 4.350 -0.001 0.000 0.296 26 T C -1.255 173.178 174.700 -0.445 0.000 1.166 26 T CA -0.722 61.164 62.100 -0.356 0.000 1.007 26 T CB 2.163 70.658 68.868 -0.620 0.000 1.253 26 T HN 0.498 nan 8.240 nan 0.000 0.511 27 I N -0.697 119.789 120.570 -0.139 0.000 3.181 27 I HA 0.578 4.747 4.170 -0.001 0.000 0.311 27 I C 0.498 176.799 176.117 0.306 0.000 1.287 27 I CA 0.405 61.785 61.300 0.134 0.000 0.958 27 I CB 1.622 39.701 38.000 0.132 0.000 1.294 27 I HN 0.943 nan 8.210 nan 0.000 0.467 28 G N 3.970 112.964 108.800 0.323 0.000 2.531 28 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.274 28 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.274 28 G C -0.081 174.942 174.900 0.205 0.000 1.159 28 G CA 0.311 45.539 45.100 0.214 0.000 0.969 28 G HN 0.774 nan 8.290 nan 0.000 0.554 29 I N 2.710 123.354 120.570 0.124 0.000 2.261 29 I HA 0.471 4.641 4.170 -0.001 0.000 0.285 29 I C 1.461 177.719 176.117 0.236 0.000 1.113 29 I CA 0.895 62.180 61.300 -0.024 0.000 1.377 29 I CB 0.069 37.702 38.000 -0.611 0.000 1.530 29 I HN 1.821 nan 8.210 nan 0.000 0.607 30 G N 2.342 111.348 108.800 0.343 0.000 2.160 30 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.251 30 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.251 30 G C 0.195 175.254 174.900 0.264 0.000 1.008 30 G CA -0.030 45.302 45.100 0.386 0.000 0.724 30 G HN 0.727 nan 8.290 nan 0.000 0.514 31 H N -0.194 118.973 119.070 0.162 0.000 3.004 31 H HA 0.520 5.075 4.556 -0.001 0.000 0.267 31 H C 0.755 176.078 175.328 -0.009 0.000 1.165 31 H CA -0.735 55.353 56.048 0.067 0.000 1.450 31 H CB 0.273 30.098 29.762 0.104 0.000 1.488 31 H HN 0.398 nan 8.280 nan 0.000 0.478 32 L N 5.419 126.362 121.223 -0.467 0.000 2.499 32 L HA 0.050 4.389 4.340 -0.001 0.000 0.273 32 L C -0.164 176.520 176.870 -0.310 0.000 1.195 32 L CA 0.516 55.176 54.840 -0.300 0.000 0.882 32 L CB 0.321 42.234 42.059 -0.243 0.000 1.133 32 L HN 0.867 nan 8.230 nan 0.000 0.483 33 L N 3.094 124.255 121.223 -0.103 0.000 2.388 33 L HA 0.280 4.620 4.340 -0.001 0.000 0.209 33 L C 0.657 177.511 176.870 -0.027 0.000 1.061 33 L CA 0.551 55.381 54.840 -0.017 0.000 0.834 33 L CB 0.177 42.275 42.059 0.065 0.000 1.029 33 L HN 0.799 nan 8.230 nan 0.000 0.473 34 T N -1.661 112.883 114.554 -0.017 0.000 2.977 34 T HA 0.177 4.527 4.350 -0.001 0.000 0.345 34 T C -0.369 174.283 174.700 -0.079 0.000 1.562 34 T CA -0.619 61.460 62.100 -0.034 0.000 1.090 34 T CB 1.463 70.354 68.868 0.039 0.000 1.383 34 T HN -0.022 nan 8.240 nan 0.000 0.484 35 K N 1.109 121.375 120.400 -0.223 0.000 2.426 35 K HA 0.185 4.504 4.320 -0.001 0.000 0.193 35 K C 0.923 177.502 176.600 -0.035 0.000 1.028 35 K CA -0.034 55.995 56.287 -0.431 0.000 1.047 35 K CB 0.308 32.398 32.500 -0.685 0.000 0.821 35 K HN 0.428 nan 8.250 nan 0.000 0.513 36 S N 1.827 117.554 115.700 0.044 0.000 2.564 36 S HA 0.119 4.589 4.470 -0.001 0.000 0.278 36 S C -1.784 172.951 174.600 0.224 0.000 1.333 36 S CA -1.489 56.779 58.200 0.112 0.000 1.048 36 S CB 0.772 64.020 63.200 0.080 0.000 0.900 36 S HN -0.054 nan 8.310 nan 0.000 0.505 37 P HA 0.068 nan 4.420 nan 0.000 0.237 37 P C 0.148 177.647 177.300 0.331 0.000 1.178 37 P CA 0.228 63.453 63.100 0.209 0.000 0.766 37 P CB -0.051 31.717 31.700 0.114 0.000 0.876 38 S N 0.375 116.224 115.700 0.247 0.000 2.474 38 S HA 0.161 4.630 4.470 -0.001 0.000 0.276 38 S C 1.079 175.685 174.600 0.011 0.000 1.227 38 S CA -0.673 57.609 58.200 0.138 0.000 1.050 38 S CB -0.013 63.221 63.200 0.058 0.000 0.939 38 S HN -0.109 nan 8.310 nan 0.000 0.490 39 L N 6.076 127.222 121.223 -0.129 0.000 2.201 39 L HA 0.062 4.401 4.340 -0.001 0.000 0.212 39 L C 1.724 178.417 176.870 -0.295 0.000 1.105 39 L CA 1.764 56.311 54.840 -0.488 0.000 0.775 39 L CB -0.566 41.283 42.059 -0.351 0.000 0.913 39 L HN 0.610 nan 8.230 nan 0.000 0.440 40 N N 0.046 118.662 118.700 -0.140 0.000 2.216 40 N HA -0.045 4.694 4.740 -0.001 0.000 0.183 40 N C 1.850 177.313 175.510 -0.079 0.000 1.017 40 N CA 1.357 54.352 53.050 -0.091 0.000 0.861 40 N CB -0.357 38.102 38.487 -0.046 0.000 0.986 40 N HN 0.505 nan 8.380 nan 0.000 0.428 41 A N 0.776 123.559 122.820 -0.063 0.000 1.902 41 A HA 0.037 4.357 4.320 -0.001 0.000 0.217 41 A C 2.311 179.862 177.584 -0.055 0.000 1.181 41 A CA 1.850 53.865 52.037 -0.035 0.000 0.623 41 A CB -0.921 18.080 19.000 0.002 0.000 0.818 41 A HN 0.290 nan 8.150 nan 0.000 0.443 42 A N -0.228 122.521 122.820 -0.118 0.000 1.908 42 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 42 A C 2.109 179.628 177.584 -0.108 0.000 1.181 42 A CA 2.031 53.990 52.037 -0.131 0.000 0.627 42 A CB -0.457 18.324 19.000 -0.364 0.000 0.818 42 A HN 0.522 nan 8.150 nan 0.000 0.445 43 K N -0.542 119.777 120.400 -0.136 0.000 2.147 43 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 43 K C 2.446 179.019 176.600 -0.046 0.000 1.049 43 K CA 1.267 57.504 56.287 -0.084 0.000 0.936 43 K CB -0.160 32.290 32.500 -0.084 0.000 0.722 43 K HN 0.463 nan 8.250 nan 0.000 0.446 44 S N 0.717 116.392 115.700 -0.042 0.000 2.355 44 S HA -0.133 4.336 4.470 -0.001 0.000 0.222 44 S C 1.717 176.311 174.600 -0.011 0.000 1.031 44 S CA 1.113 59.299 58.200 -0.023 0.000 0.993 44 S CB -0.075 63.113 63.200 -0.020 0.000 0.859 44 S HN 0.207 nan 8.310 nan 0.000 0.453 45 E N 0.922 121.118 120.200 -0.006 0.000 2.110 45 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 45 E C 2.067 178.681 176.600 0.024 0.000 0.988 45 E CA 0.699 57.107 56.400 0.014 0.000 0.804 45 E CB -0.563 29.151 29.700 0.024 0.000 0.745 45 E HN 0.461 nan 8.360 nan 0.000 0.458 46 L N 1.955 123.186 121.223 0.013 0.000 2.046 46 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 46 L C 1.499 178.369 176.870 -0.000 0.000 1.077 46 L CA 1.909 56.758 54.840 0.015 0.000 0.747 46 L CB -0.471 41.592 42.059 0.006 0.000 0.896 46 L HN -0.104 nan 8.230 nan 0.000 0.432 47 D N -0.372 120.025 120.400 -0.005 0.000 2.117 47 D HA -0.222 4.417 4.640 -0.001 0.000 0.197 47 D C 2.126 178.423 176.300 -0.005 0.000 0.987 47 D CA 1.441 55.437 54.000 -0.007 0.000 0.829 47 D CB -0.057 40.738 40.800 -0.009 0.000 0.961 47 D HN 0.418 nan 8.370 nan 0.000 0.460 48 K N 0.815 121.214 120.400 -0.002 0.000 2.057 48 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 48 K C 1.989 178.589 176.600 -0.001 0.000 1.049 48 K CA 1.369 57.657 56.287 0.001 0.000 0.931 48 K CB -0.063 32.440 32.500 0.005 0.000 0.714 48 K HN 0.015 nan 8.250 nan 0.000 0.440 49 A N 1.065 123.885 122.820 -0.001 0.000 1.902 49 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 49 A C 1.998 179.558 177.584 -0.039 0.000 1.181 49 A CA 1.407 53.431 52.037 -0.022 0.000 0.623 49 A CB -0.396 18.579 19.000 -0.040 0.000 0.818 49 A HN 0.334 nan 8.150 nan 0.000 0.443 50 I N -1.749 118.803 120.570 -0.031 0.000 2.703 50 I HA 0.114 4.283 4.170 -0.001 0.000 0.259 50 I C 1.826 177.934 176.117 -0.014 0.000 1.151 50 I CA 1.406 62.691 61.300 -0.026 0.000 1.470 50 I CB -1.427 36.561 38.000 -0.020 0.000 1.112 50 I HN 0.546 nan 8.210 nan 0.000 0.437 51 G N 2.623 111.416 108.800 -0.011 0.000 2.130 51 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 51 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 51 G C 0.344 175.241 174.900 -0.005 0.000 0.999 51 G CA 0.352 45.448 45.100 -0.007 0.000 0.686 51 G HN 0.599 nan 8.290 nan 0.000 0.515 52 R N -2.193 118.303 120.500 -0.006 0.000 2.741 52 R HA 0.501 4.840 4.340 -0.001 0.000 0.274 52 R C -1.383 174.914 176.300 -0.005 0.000 1.029 52 R CA -1.030 55.067 56.100 -0.004 0.000 0.880 52 R CB 0.075 30.373 30.300 -0.003 0.000 1.264 52 R HN -0.005 nan 8.270 nan 0.000 0.465 53 N N 0.722 119.419 118.700 -0.004 0.000 2.439 53 N HA 0.087 4.826 4.740 -0.001 0.000 0.243 53 N C 0.436 175.943 175.510 -0.004 0.000 1.088 53 N CA 0.230 53.277 53.050 -0.005 0.000 0.940 53 N CB 1.435 39.919 38.487 -0.005 0.000 1.180 53 N HN 0.671 nan 8.380 nan 0.000 0.505 54 T N -0.484 114.067 114.554 -0.005 0.000 3.051 54 T HA 0.027 4.376 4.350 -0.001 0.000 0.255 54 T C 0.947 175.647 174.700 -0.001 0.000 1.085 54 T CA 0.043 62.142 62.100 -0.001 0.000 1.109 54 T CB -0.086 68.782 68.868 0.000 0.000 0.921 54 T HN 0.465 nan 8.240 nan 0.000 0.488 55 N N 0.935 119.631 118.700 -0.006 0.000 2.741 55 N HA -0.175 4.564 4.740 -0.001 0.000 0.251 55 N C 0.978 176.484 175.510 -0.006 0.000 1.112 55 N CA 1.525 54.570 53.050 -0.008 0.000 0.750 55 N CB -1.580 36.905 38.487 -0.003 0.000 1.119 55 N HN 1.182 nan 8.380 nan 0.000 0.561 56 G N -3.131 105.665 108.800 -0.006 0.000 2.176 56 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.253 56 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.253 56 G C -0.142 174.771 174.900 0.023 0.000 0.979 56 G CA 0.346 45.446 45.100 -0.000 0.000 0.641 56 G HN 0.913 nan 8.290 nan 0.000 0.530 57 V N 1.874 121.801 119.914 0.021 0.000 2.656 57 V HA 0.805 4.924 4.120 -0.001 0.000 0.307 57 V C 0.430 176.540 176.094 0.026 0.000 1.051 57 V CA -0.407 61.911 62.300 0.030 0.000 0.893 57 V CB 1.890 33.728 31.823 0.024 0.000 0.999 57 V HN 0.754 nan 8.190 nan 0.000 0.426 58 I N 0.810 121.400 120.570 0.033 0.000 3.145 58 I HA 0.886 5.056 4.170 -0.001 0.000 0.313 58 I C 0.248 176.380 176.117 0.025 0.000 1.122 58 I CA -0.621 60.695 61.300 0.026 0.000 0.987 58 I CB 2.526 40.543 38.000 0.028 0.000 1.236 58 I HN 0.655 nan 8.210 nan 0.000 0.453 59 T N -1.150 113.415 114.554 0.019 0.000 2.849 59 T HA 0.300 4.650 4.350 -0.001 0.000 0.276 59 T C 0.830 175.544 174.700 0.023 0.000 0.971 59 T CA -0.479 61.632 62.100 0.018 0.000 0.949 59 T CB 1.603 70.478 68.868 0.012 0.000 1.093 59 T HN 0.875 nan 8.240 nan 0.000 0.545 60 K N 0.009 120.420 120.400 0.019 0.000 2.063 60 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 60 K C 1.508 178.125 176.600 0.028 0.000 1.048 60 K CA 1.950 58.249 56.287 0.021 0.000 0.928 60 K CB -0.404 32.103 32.500 0.012 0.000 0.713 60 K HN 0.583 nan 8.250 nan 0.000 0.442 61 D N 0.670 121.083 120.400 0.021 0.000 2.117 61 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 61 D C 1.746 178.065 176.300 0.031 0.000 0.987 61 D CA 1.170 55.183 54.000 0.023 0.000 0.829 61 D CB -0.052 40.755 40.800 0.012 0.000 0.961 61 D HN 0.361 nan 8.370 nan 0.000 0.460 62 E N 0.267 120.482 120.200 0.025 0.000 2.072 62 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 62 E C 2.092 178.713 176.600 0.034 0.000 0.985 62 E CA 0.897 57.309 56.400 0.020 0.000 0.801 62 E CB -0.023 29.684 29.700 0.012 0.000 0.750 62 E HN 0.190 nan 8.360 nan 0.000 0.452 63 A N 1.352 124.201 122.820 0.048 0.000 1.902 63 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 63 A C 1.912 179.575 177.584 0.132 0.000 1.181 63 A CA 1.601 53.682 52.037 0.075 0.000 0.623 63 A CB -0.447 18.592 19.000 0.064 0.000 0.818 63 A HN 0.176 nan 8.150 nan 0.000 0.443 64 E N -0.647 119.629 120.200 0.128 0.000 2.110 64 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 64 E C 2.097 178.819 176.600 0.204 0.000 0.988 64 E CA 1.313 57.835 56.400 0.203 0.000 0.804 64 E CB -0.104 29.671 29.700 0.125 0.000 0.745 64 E HN 0.656 nan 8.360 nan 0.000 0.458 65 K N 0.928 121.397 120.400 0.115 0.000 2.026 65 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 65 K C 2.136 178.800 176.600 0.107 0.000 1.048 65 K CA 0.837 57.175 56.287 0.084 0.000 0.929 65 K CB -0.015 32.508 32.500 0.038 0.000 0.713 65 K HN 0.074 nan 8.250 nan 0.000 0.439 66 L N 0.237 121.515 121.223 0.090 0.000 2.042 66 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 66 L C 2.455 179.487 176.870 0.271 0.000 1.076 66 L CA 1.072 55.947 54.840 0.059 0.000 0.749 66 L CB -0.507 41.489 42.059 -0.104 0.000 0.893 66 L HN 0.238 nan 8.230 nan 0.000 0.432 67 F N 1.232 121.286 119.950 0.174 0.000 2.134 67 F HA -0.197 4.329 4.527 -0.001 0.000 0.299 67 F C 2.455 178.449 175.800 0.322 0.000 1.097 67 F CA 1.394 59.568 58.000 0.290 0.000 1.264 67 F CB -0.572 38.581 39.000 0.256 0.000 1.001 67 F HN 0.103 nan 8.300 nan 0.000 0.479 68 N N 0.480 119.337 118.700 0.262 0.000 2.166 68 N HA -0.195 4.544 4.740 -0.001 0.000 0.186 68 N C 1.835 177.427 175.510 0.137 0.000 1.019 68 N CA 1.534 54.684 53.050 0.167 0.000 0.856 68 N CB -0.354 38.190 38.487 0.094 0.000 0.993 68 N HN 0.535 nan 8.380 nan 0.000 0.426 69 Q N 0.304 120.186 119.800 0.136 0.000 2.124 69 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 69 Q C 1.075 177.150 176.000 0.124 0.000 0.977 69 Q CA 1.044 56.911 55.803 0.107 0.000 0.850 69 Q CB 0.028 28.819 28.738 0.088 0.000 0.901 69 Q HN 0.315 nan 8.270 nan 0.000 0.429 70 D N -0.133 120.389 120.400 0.205 0.000 2.144 70 D HA -0.099 4.540 4.640 -0.001 0.000 0.200 70 D C 1.947 178.382 176.300 0.225 0.000 0.978 70 D CA 0.765 54.898 54.000 0.222 0.000 0.833 70 D CB -0.024 40.993 40.800 0.362 0.000 0.961 70 D HN 0.042 nan 8.370 nan 0.000 0.470 71 V N 1.124 121.126 119.914 0.147 0.000 2.307 71 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 71 V C 2.159 178.234 176.094 -0.032 0.000 1.045 71 V CA 1.614 63.884 62.300 -0.050 0.000 1.024 71 V CB -0.350 31.141 31.823 -0.553 0.000 0.651 71 V HN 0.074 nan 8.190 nan 0.000 0.449 72 D N 0.438 120.844 120.400 0.009 0.000 2.104 72 D HA -0.170 4.469 4.640 -0.001 0.000 0.194 72 D C 2.168 178.471 176.300 0.006 0.000 0.994 72 D CA 1.799 55.810 54.000 0.017 0.000 0.830 72 D CB -0.171 40.656 40.800 0.045 0.000 0.959 72 D HN 0.361 nan 8.370 nan 0.000 0.452 73 A N 0.570 123.401 122.820 0.019 0.000 1.902 73 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 73 A C 2.388 179.961 177.584 -0.019 0.000 1.181 73 A CA 2.484 54.522 52.037 0.001 0.000 0.623 73 A CB -0.975 18.029 19.000 0.006 0.000 0.818 73 A HN 0.312 nan 8.150 nan 0.000 0.443 74 A N -0.548 122.272 122.820 -0.001 0.000 1.883 74 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 74 A C 2.249 179.793 177.584 -0.068 0.000 1.186 74 A CA 1.925 53.957 52.037 -0.008 0.000 0.624 74 A CB -0.998 18.055 19.000 0.088 0.000 0.822 74 A HN 0.411 nan 8.150 nan 0.000 0.444 75 V N 0.093 119.959 119.914 -0.080 0.000 2.295 75 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 75 V C 2.750 178.746 176.094 -0.164 0.000 1.049 75 V CA 2.040 64.248 62.300 -0.154 0.000 1.024 75 V CB -0.804 30.962 31.823 -0.096 0.000 0.648 75 V HN 0.435 nan 8.190 nan 0.000 0.447 76 R N 0.656 121.101 120.500 -0.092 0.000 2.081 76 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 76 R C 2.435 178.684 176.300 -0.084 0.000 1.131 76 R CA 1.470 57.525 56.100 -0.075 0.000 0.960 76 R CB -1.550 28.726 30.300 -0.040 0.000 0.856 76 R HN 0.562 nan 8.270 nan 0.000 0.436 77 G N 0.965 109.716 108.800 -0.081 0.000 2.418 77 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 77 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 77 G C 1.664 176.504 174.900 -0.101 0.000 1.158 77 G CA 0.538 45.593 45.100 -0.076 0.000 0.771 77 G HN 0.243 nan 8.290 nan 0.000 0.545 78 I N 0.499 120.975 120.570 -0.156 0.000 2.163 78 I HA -0.164 4.005 4.170 -0.001 0.000 0.243 78 I C 2.649 178.655 176.117 -0.186 0.000 1.085 78 I CA 0.891 62.067 61.300 -0.207 0.000 1.347 78 I CB -0.164 37.577 38.000 -0.431 0.000 1.044 78 I HN 0.134 nan 8.210 nan 0.000 0.408 79 L N 0.100 121.200 121.223 -0.205 0.000 2.191 79 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 79 L C 2.345 179.178 176.870 -0.062 0.000 1.103 79 L CA 1.094 55.861 54.840 -0.122 0.000 0.769 79 L CB -0.600 41.401 42.059 -0.096 0.000 0.908 79 L HN 0.244 nan 8.230 nan 0.000 0.438 80 R N -0.514 119.948 120.500 -0.063 0.000 2.297 80 R HA 0.062 4.401 4.340 -0.001 0.000 0.197 80 R C 0.678 176.959 176.300 -0.031 0.000 0.943 80 R CA -0.054 56.023 56.100 -0.037 0.000 1.038 80 R CB -0.270 30.009 30.300 -0.034 0.000 0.957 80 R HN 0.245 nan 8.270 nan 0.000 0.484 81 N N 1.168 119.845 118.700 -0.038 0.000 2.419 81 N HA 0.117 4.856 4.740 -0.001 0.000 0.264 81 N C 0.485 175.989 175.510 -0.010 0.000 1.031 81 N CA 0.063 53.098 53.050 -0.024 0.000 0.951 81 N CB 1.705 40.174 38.487 -0.029 0.000 1.101 81 N HN 0.037 nan 8.380 nan 0.000 0.488 82 A N 4.594 127.411 122.820 -0.004 0.000 2.019 82 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 82 A C 1.922 179.512 177.584 0.010 0.000 1.164 82 A CA 1.195 53.235 52.037 0.004 0.000 0.644 82 A CB -0.046 18.956 19.000 0.003 0.000 0.805 82 A HN 0.610 nan 8.150 nan 0.000 0.449 83 K N -0.619 119.787 120.400 0.009 0.000 2.243 83 K HA 0.215 4.534 4.320 -0.001 0.000 0.201 83 K C 1.702 178.317 176.600 0.025 0.000 1.051 83 K CA 0.659 56.956 56.287 0.016 0.000 0.970 83 K CB -0.255 32.253 32.500 0.014 0.000 0.755 83 K HN 0.553 nan 8.250 nan 0.000 0.465 84 L N 0.155 121.390 121.223 0.020 0.000 2.253 84 L HA 0.046 4.385 4.340 -0.001 0.000 0.205 84 L C 2.460 179.371 176.870 0.069 0.000 1.078 84 L CA 0.445 55.306 54.840 0.035 0.000 0.805 84 L CB -0.275 41.782 42.059 -0.002 0.000 0.963 84 L HN 0.075 nan 8.230 nan 0.000 0.459 85 K N 0.914 121.339 120.400 0.042 0.000 2.059 85 K HA -0.192 4.128 4.320 -0.001 0.000 0.212 85 K C -0.610 176.070 176.600 0.134 0.000 1.050 85 K CA 1.919 58.253 56.287 0.078 0.000 0.927 85 K CB -0.779 31.743 32.500 0.036 0.000 0.714 85 K HN 0.163 nan 8.250 nan 0.000 0.447 86 P HA -0.113 nan 4.420 nan 0.000 0.218 86 P C 1.417 178.772 177.300 0.090 0.000 1.149 86 P CA 0.996 64.142 63.100 0.078 0.000 0.817 86 P CB 0.002 31.730 31.700 0.046 0.000 0.785 87 V N -1.016 118.961 119.914 0.105 0.000 2.323 87 V HA -0.240 3.879 4.120 -0.001 0.000 0.244 87 V C 2.533 178.716 176.094 0.148 0.000 1.041 87 V CA 1.627 63.992 62.300 0.108 0.000 1.025 87 V CB -1.569 30.308 31.823 0.089 0.000 0.656 87 V HN -0.023 nan 8.190 nan 0.000 0.451 88 Y N 1.555 121.887 120.300 0.054 0.000 2.165 88 Y HA -0.257 4.291 4.550 -0.003 0.000 0.286 88 Y C 2.317 178.251 175.900 0.057 0.000 1.155 88 Y CA 2.074 60.212 58.100 0.063 0.000 1.164 88 Y CB -0.336 38.150 38.460 0.043 0.000 0.978 88 Y HN 0.295 nan 8.280 nan 0.000 0.513 89 D N -0.805 119.690 120.400 0.159 0.000 2.218 89 D HA -0.150 4.489 4.640 -0.001 0.000 0.204 89 D C 2.327 178.626 176.300 -0.001 0.000 0.976 89 D CA 1.501 55.536 54.000 0.059 0.000 0.853 89 D CB -0.376 40.487 40.800 0.106 0.000 0.939 89 D HN 0.486 nan 8.370 nan 0.000 0.481 90 S N -0.694 115.020 115.700 0.023 0.000 2.522 90 S HA 0.026 4.495 4.470 -0.001 0.000 0.227 90 S C 0.959 175.582 174.600 0.038 0.000 0.986 90 S CA -0.133 58.084 58.200 0.028 0.000 0.929 90 S CB -0.163 63.061 63.200 0.041 0.000 0.769 90 S HN 0.092 nan 8.310 nan 0.000 0.529 91 L N 2.909 124.127 121.223 -0.010 0.000 2.421 91 L HA 0.374 4.713 4.340 -0.001 0.000 0.263 91 L C 0.567 177.396 176.870 -0.068 0.000 1.122 91 L CA -0.946 53.898 54.840 0.007 0.000 0.804 91 L CB 0.497 42.536 42.059 -0.034 0.000 1.150 91 L HN 0.374 nan 8.230 nan 0.000 0.457 92 D N 1.103 121.475 120.400 -0.048 0.000 2.377 92 D HA 0.083 4.722 4.640 -0.001 0.000 0.245 92 D C 0.760 176.970 176.300 -0.150 0.000 1.196 92 D CA -0.161 53.786 54.000 -0.088 0.000 0.962 92 D CB 1.424 42.169 40.800 -0.092 0.000 1.127 92 D HN 0.575 nan 8.370 nan 0.000 0.471 93 A N 0.846 123.591 122.820 -0.124 0.000 1.940 93 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 93 A C 2.359 179.851 177.584 -0.154 0.000 1.176 93 A CA 1.508 53.479 52.037 -0.109 0.000 0.631 93 A CB -0.876 18.106 19.000 -0.030 0.000 0.814 93 A HN 0.449 nan 8.150 nan 0.000 0.446 94 V N -0.061 119.694 119.914 -0.265 0.000 2.307 94 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 94 V C 2.621 178.393 176.094 -0.535 0.000 1.045 94 V CA 2.232 64.202 62.300 -0.550 0.000 1.024 94 V CB -0.821 30.544 31.823 -0.763 0.000 0.651 94 V HN 0.535 nan 8.190 nan 0.000 0.449 95 R N -0.241 120.017 120.500 -0.403 0.000 2.096 95 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 95 R C 2.512 178.675 176.300 -0.228 0.000 1.127 95 R CA 1.247 57.148 56.100 -0.330 0.000 0.968 95 R CB -0.359 29.846 30.300 -0.159 0.000 0.861 95 R HN 0.464 nan 8.270 nan 0.000 0.440 96 R N 0.376 120.756 120.500 -0.201 0.000 2.105 96 R HA -0.105 4.234 4.340 -0.001 0.000 0.239 96 R C 2.291 178.581 176.300 -0.017 0.000 1.135 96 R CA 1.413 57.416 56.100 -0.161 0.000 0.967 96 R CB -0.318 29.769 30.300 -0.356 0.000 0.861 96 R HN 0.219 nan 8.270 nan 0.000 0.442 97 A N 1.004 123.763 122.820 -0.102 0.000 1.930 97 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 97 A C 2.333 179.834 177.584 -0.139 0.000 1.175 97 A CA 1.481 53.492 52.037 -0.043 0.000 0.627 97 A CB -0.500 18.557 19.000 0.096 0.000 0.815 97 A HN 0.387 nan 8.150 nan 0.000 0.443 98 A N -0.083 122.517 122.820 -0.367 0.000 1.933 98 A HA 0.163 4.482 4.320 -0.001 0.000 0.218 98 A C 2.451 179.840 177.584 -0.325 0.000 1.175 98 A CA 1.974 53.662 52.037 -0.583 0.000 0.628 98 A CB -0.868 17.243 19.000 -1.482 0.000 0.814 98 A HN 1.005 nan 8.150 nan 0.000 0.444 99 A N -0.186 122.591 122.820 -0.071 0.000 1.930 99 A HA -0.002 4.317 4.320 -0.001 0.000 0.217 99 A C 2.068 179.732 177.584 0.133 0.000 1.175 99 A CA 1.353 53.541 52.037 0.252 0.000 0.627 99 A CB -0.542 18.698 19.000 0.400 0.000 0.815 99 A HN 0.490 nan 8.150 nan 0.000 0.443 100 I N 0.044 120.675 120.570 0.103 0.000 2.226 100 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 100 I C 2.498 178.653 176.117 0.065 0.000 1.100 100 I CA 1.276 62.613 61.300 0.062 0.000 1.374 100 I CB -0.426 37.591 38.000 0.029 0.000 1.057 100 I HN 0.400 nan 8.210 nan 0.000 0.413 101 N N 1.466 120.184 118.700 0.029 0.000 2.069 101 N HA -0.213 4.526 4.740 -0.001 0.000 0.191 101 N C 1.956 177.547 175.510 0.136 0.000 1.031 101 N CA 1.881 54.969 53.050 0.064 0.000 0.852 101 N CB -0.131 38.386 38.487 0.050 0.000 1.018 101 N HN 0.281 nan 8.380 nan 0.000 0.423 102 M N -0.129 119.508 119.600 0.061 0.000 2.108 102 M HA -0.135 4.344 4.480 -0.001 0.000 0.261 102 M C 2.235 178.500 176.300 -0.059 0.000 1.066 102 M CA 1.083 56.337 55.300 -0.076 0.000 1.107 102 M CB -0.165 32.259 32.600 -0.293 0.000 1.356 102 M HN -0.042 nan 8.290 nan 0.000 0.406 103 V N -0.272 119.641 119.914 -0.002 0.000 2.358 103 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 103 V C 2.087 178.216 176.094 0.060 0.000 1.047 103 V CA 1.754 64.052 62.300 -0.004 0.000 1.035 103 V CB -0.674 31.142 31.823 -0.011 0.000 0.658 103 V HN 0.367 nan 8.190 nan 0.000 0.452 104 F N 0.545 120.482 119.950 -0.022 0.000 2.126 104 F HA -0.263 4.263 4.527 -0.002 0.000 0.299 104 F C 2.578 178.398 175.800 0.033 0.000 1.096 104 F CA 2.421 60.430 58.000 0.015 0.000 1.255 104 F CB -0.114 38.915 39.000 0.049 0.000 0.997 104 F HN 0.132 nan 8.300 nan 0.000 0.479 105 Q N 0.061 120.040 119.800 0.299 0.000 2.049 105 Q HA -0.170 4.169 4.340 -0.001 0.000 0.198 105 Q C 1.838 177.885 176.000 0.079 0.000 0.971 105 Q CA 1.853 57.791 55.803 0.224 0.000 0.833 105 Q CB -0.039 28.866 28.738 0.278 0.000 0.896 105 Q HN 0.625 nan 8.270 nan 0.000 0.434 106 M N -2.445 117.161 119.600 0.010 0.000 2.347 106 M HA 0.428 4.908 4.480 -0.001 0.000 0.324 106 M C 0.223 176.501 176.300 -0.036 0.000 1.028 106 M CA 0.322 55.614 55.300 -0.013 0.000 0.988 106 M CB 1.528 34.097 32.600 -0.051 0.000 1.528 106 M HN 0.093 nan 8.290 nan 0.000 0.550 107 G N 2.276 111.043 108.800 -0.055 0.000 2.731 107 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.686 107 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.686 107 G C 0.053 174.923 174.900 -0.051 0.000 1.395 107 G CA 0.123 45.188 45.100 -0.059 0.000 0.870 107 G HN 0.729 nan 8.290 nan 0.000 0.591 108 E N -0.105 120.066 120.200 -0.049 0.000 2.085 108 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 108 E C 2.224 178.810 176.600 -0.024 0.000 0.994 108 E CA 2.147 58.522 56.400 -0.042 0.000 0.801 108 E CB -0.338 29.334 29.700 -0.046 0.000 0.743 108 E HN 0.596 nan 8.360 nan 0.000 0.453 109 T N 0.312 114.855 114.554 -0.018 0.000 2.708 109 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 109 T C 1.749 176.463 174.700 0.024 0.000 1.037 109 T CA 1.362 63.462 62.100 -0.000 0.000 1.146 109 T CB -0.692 68.174 68.868 -0.004 0.000 0.865 109 T HN 0.472 nan 8.240 nan 0.000 0.435 110 G N 1.227 110.040 108.800 0.022 0.000 2.459 110 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 110 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 110 G C 1.708 176.675 174.900 0.113 0.000 1.183 110 G CA 1.067 46.208 45.100 0.069 0.000 0.776 110 G HN 0.437 nan 8.290 nan 0.000 0.552 111 V N 1.702 121.604 119.914 -0.019 0.000 2.407 111 V HA -0.126 3.993 4.120 -0.001 0.000 0.248 111 V C 3.311 179.431 176.094 0.043 0.000 1.055 111 V CA 1.876 64.115 62.300 -0.102 0.000 1.049 111 V CB -0.916 30.794 31.823 -0.189 0.000 0.662 111 V HN 0.483 nan 8.190 nan 0.000 0.455 112 A N 0.681 123.526 122.820 0.043 0.000 2.076 112 A HA -0.075 4.245 4.320 -0.001 0.000 0.220 112 A C 2.261 179.900 177.584 0.091 0.000 1.160 112 A CA 1.627 53.694 52.037 0.051 0.000 0.653 112 A CB -0.907 18.107 19.000 0.022 0.000 0.801 112 A HN 0.567 nan 8.150 nan 0.000 0.455 113 G N -2.114 106.770 108.800 0.141 0.000 2.848 113 G HA2 0.115 4.074 3.960 -0.001 0.000 0.208 113 G HA3 0.115 4.074 3.960 -0.001 0.000 0.208 113 G C 0.288 175.258 174.900 0.118 0.000 1.152 113 G CA -0.004 45.165 45.100 0.115 0.000 0.789 113 G HN 0.361 nan 8.290 nan 0.000 0.531 114 F N 1.986 121.912 119.950 -0.040 0.000 2.752 114 F HA 0.259 4.785 4.527 -0.002 0.000 0.332 114 F C 1.933 177.710 175.800 -0.038 0.000 1.188 114 F CA -0.577 57.400 58.000 -0.039 0.000 1.296 114 F CB -0.249 38.712 39.000 -0.066 0.000 1.526 114 F HN -0.077 nan 8.300 nan 0.000 0.576 115 T N -0.353 114.248 114.554 0.079 0.000 2.624 115 T HA -0.270 4.079 4.350 -0.001 0.000 0.268 115 T C 2.024 176.741 174.700 0.029 0.000 1.041 115 T CA 1.947 64.072 62.100 0.042 0.000 1.159 115 T CB -0.085 68.788 68.868 0.009 0.000 0.863 115 T HN 0.350 nan 8.240 nan 0.000 0.434 116 N N 0.932 119.640 118.700 0.014 0.000 2.166 116 N HA -0.030 4.709 4.740 -0.001 0.000 0.186 116 N C 2.180 177.699 175.510 0.015 0.000 1.019 116 N CA 1.029 54.081 53.050 0.004 0.000 0.856 116 N CB -0.543 37.937 38.487 -0.012 0.000 0.993 116 N HN 0.283 nan 8.380 nan 0.000 0.426 117 S N 1.156 116.889 115.700 0.055 0.000 2.368 117 S HA 0.093 4.562 4.470 -0.001 0.000 0.224 117 S C 2.148 176.739 174.600 -0.016 0.000 1.029 117 S CA 0.386 58.611 58.200 0.042 0.000 0.988 117 S CB -0.165 63.109 63.200 0.122 0.000 0.838 117 S HN 0.219 nan 8.310 nan 0.000 0.462 118 L N 1.130 122.357 121.223 0.007 0.000 2.042 118 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 118 L C 2.737 179.595 176.870 -0.020 0.000 1.076 118 L CA 1.490 56.320 54.840 -0.015 0.000 0.749 118 L CB -0.452 41.618 42.059 0.018 0.000 0.893 118 L HN 0.270 nan 8.230 nan 0.000 0.432 119 R N 0.079 120.569 120.500 -0.015 0.000 2.092 119 R HA -0.150 4.190 4.340 -0.001 0.000 0.231 119 R C 2.309 178.575 176.300 -0.058 0.000 1.119 119 R CA 1.328 57.410 56.100 -0.030 0.000 0.970 119 R CB -0.115 30.170 30.300 -0.025 0.000 0.864 119 R HN 0.278 nan 8.270 nan 0.000 0.440 120 M N 0.360 119.924 119.600 -0.060 0.000 2.175 120 M HA -0.148 4.331 4.480 -0.001 0.000 0.264 120 M C 2.128 178.347 176.300 -0.135 0.000 1.063 120 M CA 1.476 56.721 55.300 -0.092 0.000 1.119 120 M CB -0.078 32.487 32.600 -0.059 0.000 1.377 120 M HN 0.190 nan 8.290 nan 0.000 0.415 121 L N -0.505 120.670 121.223 -0.079 0.000 2.017 121 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 121 L C 2.605 179.427 176.870 -0.079 0.000 1.073 121 L CA 1.505 56.333 54.840 -0.019 0.000 0.745 121 L CB -0.709 41.344 42.059 -0.009 0.000 0.894 121 L HN 0.369 nan 8.230 nan 0.000 0.432 122 Q N 0.047 119.814 119.800 -0.056 0.000 2.096 122 Q HA -0.268 4.071 4.340 -0.001 0.000 0.204 122 Q C 2.056 177.980 176.000 -0.126 0.000 0.982 122 Q CA 1.703 57.476 55.803 -0.050 0.000 0.850 122 Q CB 0.035 28.756 28.738 -0.029 0.000 0.901 122 Q HN 0.512 nan 8.270 nan 0.000 0.422 123 Q N -0.284 119.412 119.800 -0.174 0.000 2.444 123 Q HA -0.011 4.328 4.340 -0.001 0.000 0.206 123 Q C -0.370 175.392 176.000 -0.396 0.000 0.948 123 Q CA 0.465 56.136 55.803 -0.218 0.000 0.946 123 Q CB 0.394 29.025 28.738 -0.178 0.000 1.027 123 Q HN 0.265 nan 8.270 nan 0.000 0.513 124 K N -0.074 119.903 120.400 -0.706 0.000 3.230 124 K HA -0.188 4.131 4.320 -0.001 0.000 0.285 124 K C -0.569 175.196 176.600 -1.392 0.000 1.196 124 K CA 0.519 55.899 56.287 -1.511 0.000 0.838 124 K CB -1.443 30.471 32.500 -0.978 0.000 1.262 124 K HN 0.219 nan 8.250 nan 0.000 0.492 125 R N 0.524 120.559 120.500 -0.775 0.000 3.171 125 R HA 0.113 4.453 4.340 -0.001 0.000 0.241 125 R C 0.714 176.892 176.300 -0.203 0.000 1.421 125 R CA -0.312 55.542 56.100 -0.410 0.000 1.444 125 R CB -0.176 29.992 30.300 -0.221 0.000 1.247 125 R HN 0.266 nan 8.270 nan 0.000 0.636 126 W N 0.830 122.132 121.300 0.003 0.000 2.333 126 W HA -0.181 4.479 4.660 0.000 0.000 0.316 126 W C 1.287 177.817 176.519 0.019 0.000 1.215 126 W CA 0.384 57.739 57.345 0.017 0.000 1.278 126 W CB -0.036 29.441 29.460 0.030 0.000 1.154 126 W HN 0.388 nan 8.180 nan 0.000 0.486 127 D N 0.281 120.821 120.400 0.233 0.000 2.117 127 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 127 D C 1.760 178.112 176.300 0.087 0.000 0.987 127 D CA 1.537 55.620 54.000 0.137 0.000 0.829 127 D CB -0.497 40.361 40.800 0.097 0.000 0.961 127 D HN 0.259 nan 8.370 nan 0.000 0.460 128 E N 0.405 120.637 120.200 0.054 0.000 2.072 128 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 128 E C 2.084 178.705 176.600 0.035 0.000 0.985 128 E CA 1.075 57.490 56.400 0.024 0.000 0.801 128 E CB -0.089 29.605 29.700 -0.010 0.000 0.750 128 E HN 0.219 nan 8.360 nan 0.000 0.452 129 A N 1.262 124.115 122.820 0.054 0.000 1.933 129 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 129 A C 2.365 179.997 177.584 0.080 0.000 1.175 129 A CA 1.695 53.764 52.037 0.053 0.000 0.628 129 A CB -0.693 18.348 19.000 0.067 0.000 0.814 129 A HN 0.300 nan 8.150 nan 0.000 0.444 130 A N -0.755 122.133 122.820 0.113 0.000 1.930 130 A HA 0.031 4.351 4.320 -0.001 0.000 0.217 130 A C 2.217 179.837 177.584 0.060 0.000 1.175 130 A CA 1.700 53.810 52.037 0.120 0.000 0.627 130 A CB -0.780 18.302 19.000 0.136 0.000 0.815 130 A HN 0.362 nan 8.150 nan 0.000 0.443 131 V N 1.002 120.938 119.914 0.036 0.000 2.379 131 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 131 V C 2.481 178.569 176.094 -0.009 0.000 1.044 131 V CA 2.006 64.301 62.300 -0.009 0.000 1.036 131 V CB -0.817 31.003 31.823 -0.004 0.000 0.664 131 V HN 0.743 nan 8.190 nan 0.000 0.453 132 N N 0.226 118.941 118.700 0.025 0.000 2.188 132 N HA -0.114 4.626 4.740 -0.001 0.000 0.184 132 N C 1.864 177.433 175.510 0.098 0.000 1.018 132 N CA 1.280 54.352 53.050 0.036 0.000 0.858 132 N CB -0.034 38.475 38.487 0.037 0.000 0.989 132 N HN 0.423 nan 8.380 nan 0.000 0.426 133 L N 0.738 122.059 121.223 0.164 0.000 2.141 133 L HA -0.068 4.272 4.340 -0.001 0.000 0.209 133 L C 2.392 179.469 176.870 0.345 0.000 1.094 133 L CA 1.005 56.068 54.840 0.371 0.000 0.763 133 L CB -0.284 42.032 42.059 0.428 0.000 0.908 133 L HN 0.159 nan 8.230 nan 0.000 0.437 134 A N -0.591 122.247 122.820 0.029 0.000 2.167 134 A HA -0.074 4.245 4.320 -0.001 0.000 0.214 134 A C 1.263 178.696 177.584 -0.252 0.000 1.151 134 A CA 0.516 52.325 52.037 -0.381 0.000 0.735 134 A CB -0.253 18.214 19.000 -0.888 0.000 0.802 134 A HN 0.239 nan 8.150 nan 0.000 0.467 135 K N 1.862 122.230 120.400 -0.052 0.000 2.480 135 K HA 0.224 4.543 4.320 -0.001 0.000 0.241 135 K C -0.526 176.103 176.600 0.049 0.000 1.261 135 K CA 0.252 56.531 56.287 -0.013 0.000 1.193 135 K CB -0.224 32.260 32.500 -0.026 0.000 1.598 135 K HN 0.517 nan 8.250 nan 0.000 0.278 136 S N -1.335 114.457 115.700 0.152 0.000 2.565 136 S HA 0.276 4.745 4.470 -0.001 0.000 0.269 136 S C 0.478 175.242 174.600 0.273 0.000 1.153 136 S CA -1.184 57.136 58.200 0.199 0.000 0.835 136 S CB 1.874 65.321 63.200 0.412 0.000 1.122 136 S HN 0.458 nan 8.310 nan 0.000 0.462 137 R N -0.170 120.469 120.500 0.231 0.000 2.081 137 R HA -0.098 4.242 4.340 -0.001 0.000 0.235 137 R C 1.900 178.392 176.300 0.320 0.000 1.131 137 R CA 1.957 58.191 56.100 0.224 0.000 0.960 137 R CB -0.513 29.895 30.300 0.180 0.000 0.856 137 R HN 0.781 nan 8.270 nan 0.000 0.436 138 W N 0.742 122.174 121.300 0.221 0.000 2.304 138 W HA -0.326 4.334 4.660 0.000 0.000 0.315 138 W C 1.857 178.507 176.519 0.219 0.000 1.233 138 W CA 2.008 59.497 57.345 0.240 0.000 1.261 138 W CB -0.981 28.697 29.460 0.363 0.000 1.150 138 W HN 0.240 nan 8.180 nan 0.000 0.494 139 Y N 1.448 121.783 120.300 0.058 0.000 2.242 139 Y HA -0.169 4.381 4.550 -0.001 0.000 0.291 139 Y C 2.148 177.970 175.900 -0.130 0.000 1.137 139 Y CA 2.630 60.563 58.100 -0.278 0.000 1.181 139 Y CB -0.938 37.460 38.460 -0.104 0.000 0.989 139 Y HN 0.012 nan 8.280 nan 0.000 0.527 140 N N -0.474 118.285 118.700 0.098 0.000 2.244 140 N HA -0.174 4.566 4.740 -0.001 0.000 0.183 140 N C 1.654 177.118 175.510 -0.077 0.000 1.016 140 N CA 1.324 54.375 53.050 0.002 0.000 0.866 140 N CB -0.067 38.484 38.487 0.106 0.000 0.980 140 N HN 0.340 nan 8.380 nan 0.000 0.430 141 Q N -0.459 119.324 119.800 -0.028 0.000 2.096 141 Q HA 0.048 4.388 4.340 -0.001 0.000 0.197 141 Q C 0.545 176.498 176.000 -0.079 0.000 0.964 141 Q CA 1.133 56.923 55.803 -0.021 0.000 0.838 141 Q CB -0.152 28.622 28.738 0.060 0.000 0.906 141 Q HN 0.440 nan 8.270 nan 0.000 0.444 142 T N -1.711 112.755 114.554 -0.148 0.000 3.466 142 T HA 0.292 4.642 4.350 -0.001 0.000 0.297 142 T C -2.256 172.224 174.700 -0.366 0.000 1.640 142 T CA -1.542 60.450 62.100 -0.181 0.000 1.631 142 T CB 1.268 70.098 68.868 -0.063 0.000 0.928 142 T HN -0.069 nan 8.240 nan 0.000 0.688 143 P HA -0.079 nan 4.420 nan 0.000 0.216 143 P C 1.141 178.175 177.300 -0.442 0.000 1.153 143 P CA 1.064 63.754 63.100 -0.683 0.000 0.848 143 P CB 0.214 31.511 31.700 -0.672 0.000 0.787 144 N N -0.117 118.422 118.700 -0.269 0.000 2.120 144 N HA -0.138 4.601 4.740 -0.001 0.000 0.188 144 N C 2.000 177.409 175.510 -0.169 0.000 1.024 144 N CA 0.970 53.908 53.050 -0.186 0.000 0.852 144 N CB -0.847 37.562 38.487 -0.130 0.000 1.003 144 N HN 0.182 nan 8.380 nan 0.000 0.424 145 R N 0.676 121.087 120.500 -0.148 0.000 2.075 145 R HA 0.041 4.381 4.340 -0.001 0.000 0.232 145 R C 1.946 178.180 176.300 -0.109 0.000 1.126 145 R CA 1.237 57.296 56.100 -0.068 0.000 0.963 145 R CB -0.222 30.092 30.300 0.024 0.000 0.858 145 R HN 0.177 nan 8.270 nan 0.000 0.435 146 A N 1.596 124.198 122.820 -0.363 0.000 1.908 146 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 146 A C 1.976 179.409 177.584 -0.251 0.000 1.181 146 A CA 1.693 53.309 52.037 -0.702 0.000 0.627 146 A CB -0.352 17.763 19.000 -1.474 0.000 0.818 146 A HN 0.364 nan 8.150 nan 0.000 0.445 147 K N -0.623 119.689 120.400 -0.146 0.000 2.057 147 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 147 K C 2.273 178.868 176.600 -0.009 0.000 1.049 147 K CA 1.427 57.712 56.287 -0.002 0.000 0.931 147 K CB -0.222 32.269 32.500 -0.015 0.000 0.714 147 K HN 0.414 nan 8.250 nan 0.000 0.440 148 R N 0.622 121.077 120.500 -0.074 0.000 2.081 148 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 148 R C 2.368 178.712 176.300 0.072 0.000 1.131 148 R CA 1.244 57.266 56.100 -0.130 0.000 0.960 148 R CB -0.449 29.595 30.300 -0.427 0.000 0.856 148 R HN 0.012 nan 8.270 nan 0.000 0.436 149 V N 1.360 121.384 119.914 0.183 0.000 2.358 149 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 149 V C 2.276 178.518 176.094 0.248 0.000 1.047 149 V CA 1.614 64.065 62.300 0.252 0.000 1.035 149 V CB -0.360 31.731 31.823 0.447 0.000 0.658 149 V HN 0.269 nan 8.190 nan 0.000 0.452 150 I N 0.020 120.792 120.570 0.336 0.000 2.163 150 I HA -0.277 3.892 4.170 -0.001 0.000 0.243 150 I C 2.545 178.802 176.117 0.234 0.000 1.085 150 I CA 1.993 63.518 61.300 0.374 0.000 1.347 150 I CB -0.645 37.520 38.000 0.275 0.000 1.044 150 I HN 0.302 nan 8.210 nan 0.000 0.408 151 T N -0.023 114.606 114.554 0.125 0.000 2.833 151 T HA -0.154 4.195 4.350 -0.001 0.000 0.269 151 T C 1.857 176.562 174.700 0.008 0.000 1.054 151 T CA 1.873 64.010 62.100 0.061 0.000 1.135 151 T CB -0.264 68.619 68.868 0.025 0.000 0.869 151 T HN 0.401 nan 8.240 nan 0.000 0.466 152 T N 1.511 116.060 114.554 -0.008 0.000 2.708 152 T HA -0.035 4.314 4.350 -0.001 0.000 0.266 152 T C 1.519 176.077 174.700 -0.237 0.000 1.037 152 T CA 1.020 63.023 62.100 -0.162 0.000 1.146 152 T CB -0.429 68.327 68.868 -0.187 0.000 0.865 152 T HN 0.282 nan 8.240 nan 0.000 0.435 153 F N 1.201 121.088 119.950 -0.105 0.000 2.186 153 F HA 0.130 4.656 4.527 -0.001 0.000 0.299 153 F C 2.547 178.200 175.800 -0.245 0.000 1.090 153 F CA 0.506 58.413 58.000 -0.155 0.000 1.307 153 F CB -0.391 38.624 39.000 0.025 0.000 1.019 153 F HN -0.026 nan 8.300 nan 0.000 0.489 154 R N -0.098 120.458 120.500 0.093 0.000 2.073 154 R HA -0.152 4.187 4.340 -0.001 0.000 0.234 154 R C 2.128 178.328 176.300 -0.167 0.000 1.134 154 R CA 2.141 58.263 56.100 0.037 0.000 0.952 154 R CB -0.415 29.940 30.300 0.092 0.000 0.850 154 R HN 0.399 nan 8.270 nan 0.000 0.433 155 T N -4.461 109.977 114.554 -0.193 0.000 3.014 155 T HA 0.190 4.539 4.350 -0.001 0.000 0.250 155 T C 1.256 175.754 174.700 -0.337 0.000 1.060 155 T CA 0.521 62.487 62.100 -0.223 0.000 1.040 155 T CB 0.720 69.513 68.868 -0.125 0.000 0.971 155 T HN 0.404 nan 8.240 nan 0.000 0.497 156 G N 1.814 110.355 108.800 -0.432 0.000 2.179 156 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.257 156 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.257 156 G C 0.242 174.898 174.900 -0.406 0.000 1.010 156 G CA 0.871 45.694 45.100 -0.461 0.000 0.736 156 G HN 1.274 nan 8.290 nan 0.000 0.513 157 T N -4.796 109.539 114.554 -0.365 0.000 2.864 157 T HA 0.583 4.932 4.350 -0.001 0.000 0.289 157 T C 0.271 174.761 174.700 -0.350 0.000 1.082 157 T CA -0.546 61.364 62.100 -0.317 0.000 1.009 157 T CB 1.285 70.083 68.868 -0.117 0.000 1.234 157 T HN 0.306 nan 8.240 nan 0.000 0.526 158 W N 0.454 121.754 121.300 -0.001 0.000 3.305 158 W HA 0.262 4.922 4.660 -0.001 0.000 0.392 158 W C 0.727 177.303 176.519 0.096 0.000 1.121 158 W CA -0.597 56.784 57.345 0.061 0.000 1.909 158 W CB 0.130 29.607 29.460 0.028 0.000 1.065 158 W HN 0.711 nan 8.180 nan 0.000 0.714 159 D N 0.559 121.074 120.400 0.192 0.000 2.263 159 D HA -0.163 4.477 4.640 -0.001 0.000 0.208 159 D C 2.150 178.517 176.300 0.112 0.000 0.971 159 D CA 1.245 55.329 54.000 0.140 0.000 0.867 159 D CB -0.372 40.467 40.800 0.065 0.000 0.929 159 D HN 0.239 nan 8.370 nan 0.000 0.492 160 A N -0.385 122.497 122.820 0.103 0.000 2.119 160 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 160 A C 1.288 178.767 177.584 -0.175 0.000 1.153 160 A CA 0.702 52.699 52.037 -0.067 0.000 0.692 160 A CB -0.454 18.457 19.000 -0.148 0.000 0.799 160 A HN 0.239 nan 8.150 nan 0.000 0.458 161 Y N -0.350 120.021 120.300 0.118 0.000 2.467 161 Y HA 0.242 4.792 4.550 -0.001 0.000 0.250 161 Y C 0.843 176.774 175.900 0.051 0.000 1.155 161 Y CA -0.009 58.147 58.100 0.092 0.000 1.249 161 Y CB 0.332 38.870 38.460 0.130 0.000 1.146 161 Y HN 0.146 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.502 120.400 0.170 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.346 56.287 0.099 0.000 0.838 162 K CB 0.000 32.562 32.500 0.103 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543