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 2b75_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 0.000 175.751 176.300 -0.914 0.000 1.140 1 M CA 0.000 54.769 55.300 -0.886 0.000 0.988 1 M CB 0.000 31.725 32.600 -1.458 0.000 1.302 2 N N 1.802 120.049 118.700 -0.756 0.000 3.039 2 N HA 0.489 5.228 4.740 -0.001 0.000 0.257 2 N C -0.080 175.250 175.510 -0.300 0.000 1.497 2 N CA -0.682 52.149 53.050 -0.365 0.000 0.861 2 N CB 0.322 38.767 38.487 -0.070 0.000 1.479 2 N HN 0.632 nan 8.380 nan 0.000 0.547 3 I N -0.381 120.140 120.570 -0.083 0.000 2.248 3 I HA -0.070 4.099 4.170 -0.001 0.000 0.248 3 I C 1.080 177.037 176.117 -0.266 0.000 1.107 3 I CA 1.494 62.689 61.300 -0.176 0.000 1.373 3 I CB -0.502 37.352 38.000 -0.243 0.000 1.055 3 I HN 0.602 nan 8.210 nan 0.000 0.418 4 F N 0.909 120.790 119.950 -0.115 0.000 2.113 4 F HA -0.150 4.376 4.527 -0.001 0.000 0.297 4 F C 2.526 178.379 175.800 0.088 0.000 1.103 4 F CA 1.871 59.866 58.000 -0.009 0.000 1.248 4 F CB -0.760 38.208 39.000 -0.053 0.000 0.999 4 F HN 0.096 nan 8.300 nan 0.000 0.475 5 E N -0.222 120.036 120.200 0.096 0.000 2.106 5 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 5 E C 2.212 178.738 176.600 -0.123 0.000 0.984 5 E CA 1.168 57.548 56.400 -0.033 0.000 0.806 5 E CB -0.257 29.351 29.700 -0.155 0.000 0.750 5 E HN 0.409 nan 8.360 nan 0.000 0.458 6 M N 0.716 120.153 119.600 -0.272 0.000 2.059 6 M HA -0.203 4.276 4.480 -0.001 0.000 0.259 6 M C 2.201 178.402 176.300 -0.165 0.000 1.072 6 M CA 1.582 56.634 55.300 -0.413 0.000 1.117 6 M CB -0.081 32.224 32.600 -0.492 0.000 1.320 6 M HN 0.129 nan 8.290 nan 0.000 0.408 7 L N -0.279 120.876 121.223 -0.114 0.000 2.079 7 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 7 L C 2.613 179.412 176.870 -0.119 0.000 1.081 7 L CA 1.208 55.981 54.840 -0.112 0.000 0.752 7 L CB -0.662 41.272 42.059 -0.209 0.000 0.896 7 L HN 0.348 nan 8.230 nan 0.000 0.433 8 R N 0.794 121.243 120.500 -0.084 0.000 2.096 8 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 8 R C 1.998 178.252 176.300 -0.077 0.000 1.127 8 R CA 1.590 57.587 56.100 -0.173 0.000 0.968 8 R CB -0.499 29.747 30.300 -0.089 0.000 0.861 8 R HN 0.288 nan 8.270 nan 0.000 0.440 9 I N 0.368 120.936 120.570 -0.002 0.000 2.202 9 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 9 I C 1.405 177.569 176.117 0.077 0.000 1.091 9 I CA 1.536 62.873 61.300 0.062 0.000 1.368 9 I CB -0.271 37.836 38.000 0.178 0.000 1.058 9 I HN 0.177 nan 8.210 nan 0.000 0.410 10 D N 0.350 120.818 120.400 0.114 0.000 2.183 10 D HA -0.123 4.516 4.640 -0.001 0.000 0.203 10 D C 2.035 178.380 176.300 0.075 0.000 0.969 10 D CA 1.036 55.108 54.000 0.121 0.000 0.842 10 D CB -0.028 40.878 40.800 0.176 0.000 0.957 10 D HN 0.351 nan 8.370 nan 0.000 0.484 11 E N -0.076 120.140 120.200 0.027 0.000 2.340 11 E HA 0.233 4.583 4.350 -0.001 0.000 0.198 11 E C 1.338 177.942 176.600 0.006 0.000 0.961 11 E CA 0.452 56.885 56.400 0.054 0.000 0.905 11 E CB 0.846 30.586 29.700 0.066 0.000 0.884 11 E HN 0.179 nan 8.360 nan 0.000 0.491 12 G N 1.599 110.368 108.800 -0.051 0.000 2.782 12 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.228 12 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.228 12 G C -0.990 173.847 174.900 -0.104 0.000 1.372 12 G CA -0.158 44.893 45.100 -0.081 0.000 0.862 12 G HN 0.175 nan 8.290 nan 0.000 0.547 13 L N -0.167 120.992 121.223 -0.108 0.000 2.439 13 L HA 0.882 5.221 4.340 -0.001 0.000 0.270 13 L C -0.098 176.715 176.870 -0.095 0.000 0.972 13 L CA -0.652 54.139 54.840 -0.082 0.000 0.836 13 L CB 1.698 43.713 42.059 -0.073 0.000 1.255 13 L HN 0.798 nan 8.230 nan 0.000 0.404 14 R N 5.355 125.818 120.500 -0.063 0.000 2.575 14 R HA 0.492 4.831 4.340 -0.001 0.000 0.293 14 R C -0.004 176.350 176.300 0.091 0.000 0.983 14 R CA -0.718 55.345 56.100 -0.062 0.000 0.887 14 R CB 1.920 32.026 30.300 -0.325 0.000 1.184 14 R HN 0.717 nan 8.270 nan 0.000 0.445 15 L N 1.322 122.583 121.223 0.063 0.000 2.592 15 L HA 0.172 4.511 4.340 -0.001 0.000 0.227 15 L C 0.433 177.360 176.870 0.094 0.000 1.127 15 L CA 0.375 55.260 54.840 0.075 0.000 0.884 15 L CB -0.154 41.929 42.059 0.040 0.000 1.065 15 L HN 0.358 nan 8.230 nan 0.000 0.457 16 K N 0.673 121.150 120.400 0.128 0.000 2.328 16 K HA 0.446 4.765 4.320 -0.001 0.000 0.246 16 K C -0.380 176.357 176.600 0.227 0.000 0.955 16 K CA -0.588 55.778 56.287 0.132 0.000 0.817 16 K CB 1.386 33.942 32.500 0.094 0.000 1.208 16 K HN -0.120 nan 8.250 nan 0.000 0.432 17 I N 4.861 125.526 120.570 0.159 0.000 2.845 17 I HA -0.005 4.164 4.170 -0.001 0.000 0.296 17 I C -0.226 176.053 176.117 0.270 0.000 1.216 17 I CA 0.548 61.939 61.300 0.151 0.000 1.438 17 I CB -0.199 37.827 38.000 0.042 0.000 1.342 17 I HN 0.654 nan 8.210 nan 0.000 0.577 18 Y N 4.205 124.612 120.300 0.179 0.000 2.677 18 Y HA 0.633 5.182 4.550 -0.001 0.000 0.334 18 Y C -1.164 174.838 175.900 0.171 0.000 1.154 18 Y CA -1.624 56.571 58.100 0.159 0.000 1.070 18 Y CB 0.886 39.402 38.460 0.094 0.000 1.294 18 Y HN 0.253 nan 8.280 nan 0.000 0.475 19 K N 2.148 122.665 120.400 0.195 0.000 2.156 19 K HA 0.219 4.539 4.320 -0.001 0.000 0.271 19 K C -0.843 175.830 176.600 0.123 0.000 0.995 19 K CA -0.785 55.500 56.287 -0.003 0.000 0.890 19 K CB 1.163 33.608 32.500 -0.091 0.000 1.073 19 K HN 0.842 nan 8.250 nan 0.000 0.454 20 D N 0.577 120.984 120.400 0.012 0.000 2.376 20 D HA -0.068 4.572 4.640 -0.001 0.000 0.268 20 D C 1.125 177.450 176.300 0.042 0.000 1.252 20 D CA -0.147 53.924 54.000 0.119 0.000 1.041 20 D CB -0.108 40.748 40.800 0.094 0.000 1.109 20 D HN 0.539 nan 8.370 nan 0.000 0.552 21 T N -3.457 111.125 114.554 0.046 0.000 3.035 21 T HA -0.049 4.300 4.350 -0.001 0.000 0.268 21 T C 1.007 175.661 174.700 -0.077 0.000 1.109 21 T CA 0.593 62.696 62.100 0.006 0.000 1.119 21 T CB -0.177 68.714 68.868 0.038 0.000 0.900 21 T HN 0.350 nan 8.240 nan 0.000 0.503 22 E N 0.960 121.062 120.200 -0.163 0.000 2.479 22 E HA 0.253 4.602 4.350 -0.001 0.000 0.193 22 E C 1.563 177.807 176.600 -0.593 0.000 1.049 22 E CA 0.525 56.698 56.400 -0.379 0.000 0.870 22 E CB 0.177 29.561 29.700 -0.526 0.000 0.944 22 E HN 0.722 nan 8.360 nan 0.000 0.492 23 G N 1.228 109.785 108.800 -0.406 0.000 2.132 23 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.234 23 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.234 23 G C -0.375 174.283 174.900 -0.403 0.000 0.989 23 G CA -0.150 44.729 45.100 -0.368 0.000 0.676 23 G HN 0.125 nan 8.290 nan 0.000 0.522 24 Y N -0.047 120.137 120.300 -0.193 0.000 2.323 24 Y HA 0.615 5.164 4.550 -0.001 0.000 0.331 24 Y C 0.799 176.537 175.900 -0.269 0.000 1.092 24 Y CA -2.111 55.847 58.100 -0.238 0.000 1.150 24 Y CB 0.430 38.815 38.460 -0.125 0.000 1.200 24 Y HN 0.178 nan 8.280 nan 0.000 0.472 25 Y N 1.670 122.016 120.300 0.078 0.000 2.805 25 Y HA 0.178 4.728 4.550 -0.001 0.000 0.331 25 Y C 0.741 176.559 175.900 -0.136 0.000 1.241 25 Y CA 0.361 58.431 58.100 -0.050 0.000 1.546 25 Y CB -0.123 38.324 38.460 -0.021 0.000 1.248 25 Y HN 0.499 nan 8.280 nan 0.000 0.559 26 T N 4.565 119.017 114.554 -0.168 0.000 2.883 26 T HA 0.706 5.055 4.350 -0.001 0.000 0.301 26 T C -1.213 173.220 174.700 -0.445 0.000 1.158 26 T CA -0.714 61.164 62.100 -0.370 0.000 1.007 26 T CB 2.098 70.601 68.868 -0.608 0.000 1.186 26 T HN 0.502 nan 8.240 nan 0.000 0.499 27 I N -0.132 120.372 120.570 -0.109 0.000 3.102 27 I HA 0.629 4.798 4.170 -0.001 0.000 0.310 27 I C 0.557 176.865 176.117 0.318 0.000 1.246 27 I CA 0.407 61.799 61.300 0.155 0.000 0.979 27 I CB 1.658 39.741 38.000 0.138 0.000 1.267 27 I HN 0.929 nan 8.210 nan 0.000 0.451 28 G N 4.667 113.668 108.800 0.336 0.000 2.514 28 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.265 28 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.265 28 G C -0.128 174.893 174.900 0.202 0.000 1.150 28 G CA 0.231 45.459 45.100 0.214 0.000 0.959 28 G HN 0.747 nan 8.290 nan 0.000 0.556 29 I N 2.774 123.424 120.570 0.132 0.000 2.325 29 I HA 0.474 4.644 4.170 -0.001 0.000 0.285 29 I C 1.417 177.686 176.117 0.253 0.000 1.128 29 I CA 0.795 62.093 61.300 -0.004 0.000 1.261 29 I CB 0.198 37.875 38.000 -0.539 0.000 1.529 29 I HN 1.828 nan 8.210 nan 0.000 0.557 30 G N 2.636 111.645 108.800 0.348 0.000 2.221 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.265 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.265 30 G C 0.140 175.205 174.900 0.276 0.000 1.041 30 G CA 0.018 45.351 45.100 0.389 0.000 0.807 30 G HN 0.739 nan 8.290 nan 0.000 0.502 31 H N -0.392 118.778 119.070 0.167 0.000 2.911 31 H HA 0.523 5.078 4.556 -0.001 0.000 0.273 31 H C 0.667 175.990 175.328 -0.008 0.000 1.157 31 H CA -0.765 55.323 56.048 0.066 0.000 1.402 31 H CB 0.397 30.216 29.762 0.095 0.000 1.463 31 H HN 0.409 nan 8.280 nan 0.000 0.475 32 L N 5.523 126.503 121.223 -0.405 0.000 2.455 32 L HA 0.093 4.432 4.340 -0.001 0.000 0.272 32 L C -0.186 176.506 176.870 -0.296 0.000 1.174 32 L CA 0.404 55.079 54.840 -0.276 0.000 0.869 32 L CB 0.357 42.274 42.059 -0.235 0.000 1.130 32 L HN 0.847 nan 8.230 nan 0.000 0.474 33 L N 3.001 124.170 121.223 -0.090 0.000 2.200 33 L HA 0.264 4.603 4.340 -0.001 0.000 0.200 33 L C 0.736 177.589 176.870 -0.028 0.000 1.072 33 L CA 0.706 55.544 54.840 -0.004 0.000 0.787 33 L CB -0.022 42.078 42.059 0.067 0.000 0.957 33 L HN 0.792 nan 8.230 nan 0.000 0.459 34 T N -1.644 112.897 114.554 -0.021 0.000 3.087 34 T HA 0.182 4.531 4.350 -0.001 0.000 0.351 34 T C -0.307 174.332 174.700 -0.101 0.000 1.520 34 T CA -0.657 61.416 62.100 -0.045 0.000 1.111 34 T CB 1.414 70.300 68.868 0.029 0.000 1.353 34 T HN 0.002 nan 8.240 nan 0.000 0.481 35 K N 1.358 121.606 120.400 -0.254 0.000 2.487 35 K HA 0.143 4.462 4.320 -0.001 0.000 0.192 35 K C 0.947 177.507 176.600 -0.067 0.000 1.027 35 K CA -0.039 55.981 56.287 -0.445 0.000 1.054 35 K CB 0.251 32.330 32.500 -0.702 0.000 0.824 35 K HN 0.445 nan 8.250 nan 0.000 0.510 36 S N 1.822 117.532 115.700 0.016 0.000 2.564 36 S HA 0.131 4.600 4.470 -0.001 0.000 0.278 36 S C -2.009 172.694 174.600 0.171 0.000 1.333 36 S CA -1.392 56.856 58.200 0.080 0.000 1.048 36 S CB 0.884 64.122 63.200 0.063 0.000 0.900 36 S HN -0.093 nan 8.310 nan 0.000 0.505 37 P HA 0.090 nan 4.420 nan 0.000 0.247 37 P C -0.319 177.159 177.300 0.296 0.000 1.225 37 P CA 0.262 63.464 63.100 0.169 0.000 0.768 37 P CB 0.091 31.849 31.700 0.098 0.000 1.020 38 S N 0.278 116.141 115.700 0.271 0.000 2.422 38 S HA 0.212 4.682 4.470 -0.001 0.000 0.308 38 S C 0.902 175.526 174.600 0.040 0.000 1.097 38 S CA -0.712 57.584 58.200 0.159 0.000 1.099 38 S CB 0.193 63.436 63.200 0.072 0.000 0.976 38 S HN -0.097 nan 8.310 nan 0.000 0.471 39 L N 5.882 127.037 121.223 -0.113 0.000 2.191 39 L HA 0.028 4.368 4.340 -0.001 0.000 0.212 39 L C 1.806 178.497 176.870 -0.298 0.000 1.103 39 L CA 1.781 56.303 54.840 -0.530 0.000 0.769 39 L CB -0.609 41.217 42.059 -0.388 0.000 0.908 39 L HN 0.679 nan 8.230 nan 0.000 0.438 40 N N -0.012 118.608 118.700 -0.134 0.000 2.216 40 N HA -0.076 4.663 4.740 -0.001 0.000 0.183 40 N C 1.843 177.309 175.510 -0.073 0.000 1.017 40 N CA 1.299 54.296 53.050 -0.088 0.000 0.861 40 N CB -0.216 38.244 38.487 -0.044 0.000 0.986 40 N HN 0.504 nan 8.380 nan 0.000 0.428 41 A N 1.332 124.121 122.820 -0.052 0.000 1.908 41 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 41 A C 2.401 179.959 177.584 -0.043 0.000 1.181 41 A CA 1.928 53.949 52.037 -0.026 0.000 0.627 41 A CB -0.728 18.278 19.000 0.011 0.000 0.818 41 A HN 0.317 nan 8.150 nan 0.000 0.445 42 A N -0.248 122.511 122.820 -0.101 0.000 1.902 42 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 42 A C 2.122 179.649 177.584 -0.096 0.000 1.181 42 A CA 1.803 53.773 52.037 -0.112 0.000 0.623 42 A CB -0.433 18.370 19.000 -0.328 0.000 0.818 42 A HN 0.542 nan 8.150 nan 0.000 0.443 43 K N -0.336 119.988 120.400 -0.126 0.000 2.097 43 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 43 K C 2.457 179.031 176.600 -0.043 0.000 1.049 43 K CA 1.438 57.676 56.287 -0.081 0.000 0.933 43 K CB -0.198 32.251 32.500 -0.085 0.000 0.717 43 K HN 0.514 nan 8.250 nan 0.000 0.442 44 S N 1.029 116.706 115.700 -0.039 0.000 2.387 44 S HA -0.121 4.348 4.470 -0.001 0.000 0.226 44 S C 1.807 176.401 174.600 -0.009 0.000 1.026 44 S CA 0.963 59.150 58.200 -0.021 0.000 0.972 44 S CB -0.044 63.144 63.200 -0.019 0.000 0.814 44 S HN 0.163 nan 8.310 nan 0.000 0.477 45 E N 0.987 121.184 120.200 -0.005 0.000 2.110 45 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 45 E C 2.049 178.665 176.600 0.026 0.000 0.988 45 E CA 0.889 57.297 56.400 0.014 0.000 0.804 45 E CB -0.616 29.097 29.700 0.023 0.000 0.745 45 E HN 0.499 nan 8.360 nan 0.000 0.458 46 L N 1.811 123.045 121.223 0.017 0.000 2.046 46 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 46 L C 1.524 178.395 176.870 0.002 0.000 1.077 46 L CA 1.870 56.720 54.840 0.017 0.000 0.747 46 L CB -0.440 41.624 42.059 0.009 0.000 0.896 46 L HN -0.095 nan 8.230 nan 0.000 0.432 47 D N -0.377 120.021 120.400 -0.004 0.000 2.117 47 D HA -0.227 4.412 4.640 -0.001 0.000 0.197 47 D C 2.118 178.416 176.300 -0.004 0.000 0.987 47 D CA 1.418 55.415 54.000 -0.005 0.000 0.829 47 D CB -0.084 40.712 40.800 -0.008 0.000 0.961 47 D HN 0.412 nan 8.370 nan 0.000 0.460 48 K N 0.750 121.150 120.400 0.000 0.000 2.057 48 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 48 K C 1.985 178.587 176.600 0.003 0.000 1.049 48 K CA 1.337 57.626 56.287 0.003 0.000 0.931 48 K CB -0.051 32.453 32.500 0.007 0.000 0.714 48 K HN 0.020 nan 8.250 nan 0.000 0.440 49 A N 1.062 123.885 122.820 0.005 0.000 1.933 49 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 49 A C 1.955 179.518 177.584 -0.035 0.000 1.175 49 A CA 1.294 53.323 52.037 -0.014 0.000 0.628 49 A CB -0.302 18.682 19.000 -0.027 0.000 0.814 49 A HN 0.341 nan 8.150 nan 0.000 0.444 50 I N -1.699 118.855 120.570 -0.026 0.000 3.462 50 I HA 0.132 4.301 4.170 -0.001 0.000 0.290 50 I C 1.722 177.831 176.117 -0.013 0.000 1.236 50 I CA 1.263 62.549 61.300 -0.024 0.000 1.418 50 I CB -1.274 36.715 38.000 -0.018 0.000 1.102 50 I HN 0.508 nan 8.210 nan 0.000 0.441 51 G N 3.153 111.948 108.800 -0.009 0.000 2.182 51 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.248 51 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.248 51 G C 0.335 175.232 174.900 -0.005 0.000 1.042 51 G CA 0.603 45.700 45.100 -0.005 0.000 0.775 51 G HN 0.613 nan 8.290 nan 0.000 0.501 52 R N -2.172 118.325 120.500 -0.005 0.000 2.747 52 R HA 0.506 4.846 4.340 -0.001 0.000 0.272 52 R C -0.936 175.361 176.300 -0.004 0.000 1.032 52 R CA -0.892 55.205 56.100 -0.004 0.000 0.896 52 R CB 0.292 30.590 30.300 -0.003 0.000 1.253 52 R HN 0.045 nan 8.270 nan 0.000 0.461 53 N N 0.249 118.946 118.700 -0.004 0.000 2.415 53 N HA 0.062 4.801 4.740 -0.001 0.000 0.250 53 N C 0.537 176.044 175.510 -0.004 0.000 1.127 53 N CA 0.081 53.128 53.050 -0.005 0.000 0.945 53 N CB 1.217 39.701 38.487 -0.005 0.000 1.196 53 N HN 0.669 nan 8.380 nan 0.000 0.499 54 T N 0.218 114.769 114.554 -0.005 0.000 3.044 54 T HA 0.034 4.383 4.350 -0.001 0.000 0.255 54 T C 0.885 175.583 174.700 -0.003 0.000 1.073 54 T CA -0.057 62.041 62.100 -0.002 0.000 1.125 54 T CB -0.102 68.766 68.868 -0.000 0.000 0.908 54 T HN 0.518 nan 8.240 nan 0.000 0.480 55 N N 1.383 120.078 118.700 -0.008 0.000 2.727 55 N HA -0.165 4.575 4.740 -0.001 0.000 0.249 55 N C 0.969 176.474 175.510 -0.008 0.000 1.048 55 N CA 1.342 54.386 53.050 -0.011 0.000 0.714 55 N CB -1.590 36.893 38.487 -0.006 0.000 0.959 55 N HN 1.123 nan 8.380 nan 0.000 0.544 56 G N -2.888 105.906 108.800 -0.010 0.000 2.184 56 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.264 56 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.264 56 G C -0.023 174.889 174.900 0.021 0.000 0.975 56 G CA 0.468 45.565 45.100 -0.004 0.000 0.642 56 G HN 0.834 nan 8.290 nan 0.000 0.536 57 V N 1.799 121.725 119.914 0.020 0.000 2.604 57 V HA 0.802 4.921 4.120 -0.001 0.000 0.305 57 V C 0.469 176.578 176.094 0.025 0.000 1.043 57 V CA -0.401 61.916 62.300 0.029 0.000 0.888 57 V CB 1.884 33.721 31.823 0.022 0.000 0.995 57 V HN 0.741 nan 8.190 nan 0.000 0.429 58 I N 0.801 121.391 120.570 0.033 0.000 3.042 58 I HA 0.868 5.038 4.170 -0.001 0.000 0.310 58 I C 0.237 176.369 176.117 0.026 0.000 1.117 58 I CA -0.589 60.727 61.300 0.026 0.000 1.003 58 I CB 2.551 40.568 38.000 0.028 0.000 1.228 58 I HN 0.663 nan 8.210 nan 0.000 0.443 59 T N -0.650 113.916 114.554 0.020 0.000 2.847 59 T HA 0.286 4.635 4.350 -0.001 0.000 0.279 59 T C 0.795 175.508 174.700 0.023 0.000 0.984 59 T CA -0.409 61.702 62.100 0.018 0.000 0.988 59 T CB 1.668 70.543 68.868 0.012 0.000 1.040 59 T HN 0.911 nan 8.240 nan 0.000 0.528 60 K N 0.103 120.515 120.400 0.019 0.000 2.057 60 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 60 K C 1.514 178.131 176.600 0.029 0.000 1.049 60 K CA 1.811 58.111 56.287 0.022 0.000 0.931 60 K CB -0.406 32.102 32.500 0.012 0.000 0.714 60 K HN 0.617 nan 8.250 nan 0.000 0.440 61 D N 0.960 121.373 120.400 0.022 0.000 2.116 61 D HA -0.183 4.456 4.640 -0.001 0.000 0.193 61 D C 1.722 178.041 176.300 0.032 0.000 0.998 61 D CA 1.426 55.440 54.000 0.023 0.000 0.836 61 D CB -0.149 40.658 40.800 0.013 0.000 0.951 61 D HN 0.400 nan 8.370 nan 0.000 0.449 62 E N 0.265 120.481 120.200 0.026 0.000 2.110 62 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 62 E C 2.101 178.724 176.600 0.037 0.000 0.988 62 E CA 0.945 57.358 56.400 0.022 0.000 0.804 62 E CB -0.060 29.647 29.700 0.012 0.000 0.745 62 E HN 0.227 nan 8.360 nan 0.000 0.458 63 A N 1.431 124.283 122.820 0.052 0.000 1.902 63 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 63 A C 1.906 179.574 177.584 0.139 0.000 1.181 63 A CA 1.421 53.506 52.037 0.079 0.000 0.623 63 A CB -0.348 18.691 19.000 0.066 0.000 0.818 63 A HN 0.154 nan 8.150 nan 0.000 0.443 64 E N -0.603 119.679 120.200 0.136 0.000 2.152 64 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 64 E C 2.033 178.755 176.600 0.203 0.000 0.983 64 E CA 1.048 57.578 56.400 0.216 0.000 0.818 64 E CB -0.079 29.705 29.700 0.140 0.000 0.758 64 E HN 0.651 nan 8.360 nan 0.000 0.467 65 K N 1.137 121.607 120.400 0.116 0.000 2.002 65 K HA -0.141 4.178 4.320 -0.001 0.000 0.209 65 K C 2.144 178.805 176.600 0.101 0.000 1.048 65 K CA 0.918 57.254 56.287 0.083 0.000 0.930 65 K CB -0.046 32.476 32.500 0.036 0.000 0.714 65 K HN 0.061 nan 8.250 nan 0.000 0.438 66 L N 0.315 121.585 121.223 0.079 0.000 2.042 66 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 66 L C 2.498 179.526 176.870 0.264 0.000 1.076 66 L CA 1.113 55.981 54.840 0.047 0.000 0.749 66 L CB -0.585 41.380 42.059 -0.157 0.000 0.893 66 L HN 0.222 nan 8.230 nan 0.000 0.432 67 F N 1.601 121.657 119.950 0.177 0.000 2.069 67 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 67 F C 2.482 178.482 175.800 0.334 0.000 1.113 67 F CA 1.566 59.742 58.000 0.294 0.000 1.214 67 F CB -0.633 38.521 39.000 0.256 0.000 0.978 67 F HN 0.125 nan 8.300 nan 0.000 0.474 68 N N 0.518 119.347 118.700 0.216 0.000 2.104 68 N HA -0.217 4.522 4.740 -0.001 0.000 0.190 68 N C 1.856 177.441 175.510 0.125 0.000 1.024 68 N CA 1.729 54.871 53.050 0.155 0.000 0.853 68 N CB -0.583 37.955 38.487 0.085 0.000 1.008 68 N HN 0.545 nan 8.380 nan 0.000 0.424 69 Q N 0.235 120.110 119.800 0.125 0.000 2.079 69 Q HA -0.089 4.251 4.340 -0.001 0.000 0.200 69 Q C 1.072 177.139 176.000 0.111 0.000 0.974 69 Q CA 1.021 56.883 55.803 0.098 0.000 0.840 69 Q CB 0.053 28.841 28.738 0.083 0.000 0.898 69 Q HN 0.330 nan 8.270 nan 0.000 0.430 70 D N -0.200 120.311 120.400 0.186 0.000 2.149 70 D HA -0.097 4.543 4.640 -0.001 0.000 0.201 70 D C 1.967 178.389 176.300 0.204 0.000 0.972 70 D CA 0.752 54.862 54.000 0.184 0.000 0.835 70 D CB -0.049 40.919 40.800 0.279 0.000 0.966 70 D HN 0.034 nan 8.370 nan 0.000 0.476 71 V N 1.085 121.089 119.914 0.149 0.000 2.295 71 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 71 V C 2.121 178.189 176.094 -0.043 0.000 1.049 71 V CA 1.789 64.050 62.300 -0.064 0.000 1.024 71 V CB -0.444 31.005 31.823 -0.624 0.000 0.648 71 V HN 0.069 nan 8.190 nan 0.000 0.447 72 D N 0.210 120.611 120.400 0.001 0.000 2.104 72 D HA -0.159 4.480 4.640 -0.001 0.000 0.194 72 D C 2.144 178.444 176.300 -0.001 0.000 0.994 72 D CA 1.644 55.652 54.000 0.012 0.000 0.830 72 D CB -0.208 40.616 40.800 0.041 0.000 0.959 72 D HN 0.367 nan 8.370 nan 0.000 0.452 73 A N 0.364 123.191 122.820 0.012 0.000 1.933 73 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 73 A C 2.329 179.898 177.584 -0.026 0.000 1.175 73 A CA 2.267 54.299 52.037 -0.008 0.000 0.628 73 A CB -0.978 18.019 19.000 -0.005 0.000 0.814 73 A HN 0.306 nan 8.150 nan 0.000 0.444 74 A N -0.475 122.341 122.820 -0.007 0.000 1.877 74 A HA -0.022 4.297 4.320 -0.001 0.000 0.216 74 A C 2.232 179.776 177.584 -0.066 0.000 1.186 74 A CA 1.837 53.867 52.037 -0.011 0.000 0.620 74 A CB -1.049 18.002 19.000 0.086 0.000 0.822 74 A HN 0.417 nan 8.150 nan 0.000 0.443 75 V N 0.099 119.966 119.914 -0.078 0.000 2.287 75 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 75 V C 2.655 178.648 176.094 -0.168 0.000 1.053 75 V CA 2.394 64.603 62.300 -0.153 0.000 1.027 75 V CB -0.857 30.907 31.823 -0.098 0.000 0.646 75 V HN 0.527 nan 8.190 nan 0.000 0.447 76 R N -0.003 120.439 120.500 -0.096 0.000 2.115 76 R HA -0.066 4.273 4.340 -0.001 0.000 0.230 76 R C 2.473 178.722 176.300 -0.085 0.000 1.111 76 R CA 1.261 57.313 56.100 -0.080 0.000 0.976 76 R CB -0.737 29.536 30.300 -0.045 0.000 0.870 76 R HN 0.603 nan 8.270 nan 0.000 0.445 77 G N 1.193 109.945 108.800 -0.081 0.000 2.422 77 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 77 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 77 G C 1.429 176.273 174.900 -0.094 0.000 1.146 77 G CA 0.494 45.549 45.100 -0.075 0.000 0.769 77 G HN 0.147 nan 8.290 nan 0.000 0.547 78 I N 0.430 120.913 120.570 -0.145 0.000 2.179 78 I HA -0.150 4.019 4.170 -0.001 0.000 0.242 78 I C 2.612 178.624 176.117 -0.174 0.000 1.088 78 I CA 0.905 62.092 61.300 -0.188 0.000 1.357 78 I CB -0.152 37.628 38.000 -0.367 0.000 1.051 78 I HN 0.115 nan 8.210 nan 0.000 0.409 79 L N -0.182 120.922 121.223 -0.198 0.000 2.291 79 L HA -0.106 4.233 4.340 -0.001 0.000 0.214 79 L C 2.392 179.223 176.870 -0.065 0.000 1.120 79 L CA 0.951 55.713 54.840 -0.129 0.000 0.799 79 L CB -0.504 41.483 42.059 -0.120 0.000 0.925 79 L HN 0.166 nan 8.230 nan 0.000 0.446 80 R N -0.328 120.134 120.500 -0.062 0.000 2.297 80 R HA 0.044 4.383 4.340 -0.001 0.000 0.197 80 R C 0.625 176.907 176.300 -0.030 0.000 0.943 80 R CA -0.053 56.024 56.100 -0.038 0.000 1.038 80 R CB -0.015 30.263 30.300 -0.036 0.000 0.957 80 R HN 0.232 nan 8.270 nan 0.000 0.484 81 N N 0.470 119.149 118.700 -0.035 0.000 2.422 81 N HA 0.107 4.846 4.740 -0.001 0.000 0.266 81 N C 0.243 175.747 175.510 -0.010 0.000 1.007 81 N CA 0.043 53.080 53.050 -0.022 0.000 0.941 81 N CB 1.797 40.268 38.487 -0.026 0.000 1.115 81 N HN 0.001 nan 8.380 nan 0.000 0.492 82 A N 3.975 126.793 122.820 -0.003 0.000 2.121 82 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 82 A C 1.734 179.324 177.584 0.010 0.000 1.154 82 A CA 1.298 53.338 52.037 0.004 0.000 0.679 82 A CB 0.072 19.074 19.000 0.003 0.000 0.795 82 A HN 0.656 nan 8.150 nan 0.000 0.458 83 K N -0.602 119.804 120.400 0.010 0.000 2.242 83 K HA 0.300 4.619 4.320 -0.001 0.000 0.200 83 K C 1.589 178.204 176.600 0.026 0.000 1.050 83 K CA 0.546 56.844 56.287 0.017 0.000 0.981 83 K CB -0.149 32.362 32.500 0.018 0.000 0.795 83 K HN 0.442 nan 8.250 nan 0.000 0.477 84 L N 0.357 121.593 121.223 0.021 0.000 2.162 84 L HA 0.041 4.381 4.340 -0.001 0.000 0.205 84 L C 2.338 179.246 176.870 0.063 0.000 1.086 84 L CA 0.808 55.669 54.840 0.035 0.000 0.778 84 L CB -0.274 41.788 42.059 0.004 0.000 0.928 84 L HN 0.099 nan 8.230 nan 0.000 0.446 85 K N 0.830 121.252 120.400 0.035 0.000 2.009 85 K HA -0.165 4.154 4.320 -0.001 0.000 0.210 85 K C -0.544 176.122 176.600 0.109 0.000 1.049 85 K CA 1.767 58.088 56.287 0.057 0.000 0.929 85 K CB -0.818 31.696 32.500 0.022 0.000 0.714 85 K HN 0.152 nan 8.250 nan 0.000 0.440 86 P HA -0.114 nan 4.420 nan 0.000 0.220 86 P C 1.434 178.788 177.300 0.090 0.000 1.148 86 P CA 1.027 64.171 63.100 0.073 0.000 0.803 86 P CB -0.002 31.724 31.700 0.044 0.000 0.782 87 V N -0.804 119.170 119.914 0.099 0.000 2.307 87 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 87 V C 2.601 178.792 176.094 0.162 0.000 1.045 87 V CA 1.720 64.084 62.300 0.106 0.000 1.024 87 V CB -1.584 30.291 31.823 0.087 0.000 0.651 87 V HN -0.012 nan 8.190 nan 0.000 0.449 88 Y N 1.370 121.705 120.300 0.059 0.000 2.181 88 Y HA -0.245 4.303 4.550 -0.003 0.000 0.288 88 Y C 2.380 178.316 175.900 0.061 0.000 1.146 88 Y CA 2.027 60.168 58.100 0.068 0.000 1.164 88 Y CB -0.262 38.228 38.460 0.049 0.000 0.982 88 Y HN 0.285 nan 8.280 nan 0.000 0.515 89 D N -0.672 119.855 120.400 0.212 0.000 2.182 89 D HA -0.179 4.460 4.640 -0.001 0.000 0.201 89 D C 2.407 178.728 176.300 0.035 0.000 0.986 89 D CA 1.615 55.681 54.000 0.110 0.000 0.847 89 D CB -0.419 40.452 40.800 0.118 0.000 0.942 89 D HN 0.490 nan 8.370 nan 0.000 0.467 90 S N -0.548 115.181 115.700 0.049 0.000 2.453 90 S HA -0.022 4.447 4.470 -0.001 0.000 0.231 90 S C 1.045 175.679 174.600 0.058 0.000 1.005 90 S CA -0.027 58.202 58.200 0.048 0.000 0.949 90 S CB -0.191 63.042 63.200 0.054 0.000 0.774 90 S HN 0.108 nan 8.310 nan 0.000 0.510 91 L N 3.201 124.439 121.223 0.025 0.000 2.418 91 L HA 0.323 4.662 4.340 -0.001 0.000 0.265 91 L C 0.665 177.499 176.870 -0.060 0.000 1.143 91 L CA -0.839 54.020 54.840 0.032 0.000 0.809 91 L CB 0.493 42.550 42.059 -0.003 0.000 1.124 91 L HN 0.425 nan 8.230 nan 0.000 0.456 92 D N 1.589 121.959 120.400 -0.050 0.000 2.384 92 D HA 0.043 4.682 4.640 -0.001 0.000 0.244 92 D C 0.782 176.985 176.300 -0.163 0.000 1.251 92 D CA -0.090 53.852 54.000 -0.097 0.000 0.961 92 D CB 1.222 41.959 40.800 -0.105 0.000 1.116 92 D HN 0.565 nan 8.370 nan 0.000 0.484 93 A N 0.449 123.187 122.820 -0.137 0.000 1.933 93 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 93 A C 2.398 179.880 177.584 -0.170 0.000 1.175 93 A CA 1.428 53.392 52.037 -0.121 0.000 0.628 93 A CB -0.828 18.148 19.000 -0.040 0.000 0.814 93 A HN 0.429 nan 8.150 nan 0.000 0.444 94 V N 0.168 119.914 119.914 -0.280 0.000 2.270 94 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 94 V C 2.585 178.342 176.094 -0.561 0.000 1.043 94 V CA 2.122 64.081 62.300 -0.570 0.000 1.014 94 V CB -0.849 30.487 31.823 -0.811 0.000 0.645 94 V HN 0.528 nan 8.190 nan 0.000 0.447 95 R N -0.127 120.111 120.500 -0.436 0.000 2.120 95 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 95 R C 2.477 178.625 176.300 -0.253 0.000 1.123 95 R CA 1.188 57.068 56.100 -0.367 0.000 0.975 95 R CB -0.404 29.787 30.300 -0.182 0.000 0.866 95 R HN 0.481 nan 8.270 nan 0.000 0.446 96 R N 0.572 120.929 120.500 -0.238 0.000 2.105 96 R HA -0.133 4.206 4.340 -0.001 0.000 0.239 96 R C 2.356 178.619 176.300 -0.061 0.000 1.135 96 R CA 1.520 57.474 56.100 -0.243 0.000 0.967 96 R CB -0.398 29.608 30.300 -0.490 0.000 0.861 96 R HN 0.228 nan 8.270 nan 0.000 0.442 97 A N 1.076 123.825 122.820 -0.118 0.000 1.933 97 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 97 A C 2.360 179.859 177.584 -0.142 0.000 1.175 97 A CA 1.649 53.655 52.037 -0.052 0.000 0.628 97 A CB -0.589 18.474 19.000 0.105 0.000 0.814 97 A HN 0.412 nan 8.150 nan 0.000 0.444 98 A N -0.077 122.521 122.820 -0.371 0.000 1.902 98 A HA 0.129 4.448 4.320 -0.001 0.000 0.217 98 A C 2.503 179.889 177.584 -0.330 0.000 1.181 98 A CA 2.147 53.830 52.037 -0.590 0.000 0.623 98 A CB -1.006 17.068 19.000 -1.543 0.000 0.818 98 A HN 1.065 nan 8.150 nan 0.000 0.443 99 A N 0.006 122.782 122.820 -0.074 0.000 1.902 99 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 99 A C 2.108 179.770 177.584 0.129 0.000 1.181 99 A CA 1.529 53.719 52.037 0.256 0.000 0.623 99 A CB -0.626 18.618 19.000 0.407 0.000 0.818 99 A HN 0.519 nan 8.150 nan 0.000 0.443 100 I N -0.093 120.542 120.570 0.108 0.000 2.226 100 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 100 I C 2.515 178.667 176.117 0.060 0.000 1.100 100 I CA 1.377 62.717 61.300 0.067 0.000 1.374 100 I CB -0.563 37.460 38.000 0.038 0.000 1.057 100 I HN 0.409 nan 8.210 nan 0.000 0.413 101 N N 1.584 120.294 118.700 0.017 0.000 2.036 101 N HA -0.223 4.516 4.740 -0.001 0.000 0.195 101 N C 1.966 177.538 175.510 0.104 0.000 1.037 101 N CA 1.954 55.030 53.050 0.042 0.000 0.855 101 N CB -0.164 38.341 38.487 0.031 0.000 1.033 101 N HN 0.277 nan 8.380 nan 0.000 0.423 102 M N -0.004 119.609 119.600 0.022 0.000 2.080 102 M HA -0.157 4.322 4.480 -0.001 0.000 0.260 102 M C 2.265 178.504 176.300 -0.101 0.000 1.068 102 M CA 1.253 56.469 55.300 -0.141 0.000 1.109 102 M CB -0.315 32.095 32.600 -0.316 0.000 1.342 102 M HN -0.026 nan 8.290 nan 0.000 0.405 103 V N -0.138 119.760 119.914 -0.027 0.000 2.343 103 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 103 V C 2.123 178.244 176.094 0.045 0.000 1.051 103 V CA 1.830 64.120 62.300 -0.017 0.000 1.036 103 V CB -0.797 31.018 31.823 -0.013 0.000 0.654 103 V HN 0.355 nan 8.190 nan 0.000 0.451 104 F N 0.756 120.686 119.950 -0.034 0.000 2.095 104 F HA -0.274 4.252 4.527 -0.002 0.000 0.298 104 F C 2.599 178.411 175.800 0.021 0.000 1.104 104 F CA 2.489 60.491 58.000 0.004 0.000 1.232 104 F CB -0.219 38.802 39.000 0.034 0.000 0.987 104 F HN 0.153 nan 8.300 nan 0.000 0.475 105 Q N 0.007 119.980 119.800 0.288 0.000 2.049 105 Q HA -0.164 4.175 4.340 -0.001 0.000 0.198 105 Q C 1.907 177.950 176.000 0.072 0.000 0.971 105 Q CA 1.943 57.879 55.803 0.221 0.000 0.833 105 Q CB -0.079 28.813 28.738 0.256 0.000 0.896 105 Q HN 0.635 nan 8.270 nan 0.000 0.434 106 M N -2.629 116.968 119.600 -0.005 0.000 2.300 106 M HA 0.425 4.905 4.480 -0.001 0.000 0.313 106 M C 0.332 176.608 176.300 -0.039 0.000 0.988 106 M CA 0.439 55.726 55.300 -0.021 0.000 1.012 106 M CB 1.617 34.180 32.600 -0.061 0.000 1.586 106 M HN 0.111 nan 8.290 nan 0.000 0.562 107 G N 2.709 111.473 108.800 -0.060 0.000 2.712 107 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 0.005 174.872 174.900 -0.054 0.000 1.321 107 G CA 0.081 45.143 45.100 -0.063 0.000 0.813 107 G HN 0.750 nan 8.290 nan 0.000 0.599 108 E N -0.747 119.423 120.200 -0.049 0.000 2.150 108 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 108 E C 2.077 178.664 176.600 -0.021 0.000 0.985 108 E CA 1.986 58.361 56.400 -0.040 0.000 0.814 108 E CB -0.295 29.380 29.700 -0.042 0.000 0.752 108 E HN 0.533 nan 8.360 nan 0.000 0.466 109 T N 0.420 114.966 114.554 -0.013 0.000 2.777 109 T HA -0.033 4.316 4.350 -0.001 0.000 0.266 109 T C 1.821 176.541 174.700 0.033 0.000 1.040 109 T CA 1.110 63.214 62.100 0.007 0.000 1.141 109 T CB -0.531 68.338 68.868 0.003 0.000 0.868 109 T HN 0.457 nan 8.240 nan 0.000 0.444 110 G N 1.544 110.362 108.800 0.031 0.000 2.480 110 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 110 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 110 G C 1.699 176.677 174.900 0.131 0.000 1.200 110 G CA 1.083 46.232 45.100 0.081 0.000 0.782 110 G HN 0.431 nan 8.290 nan 0.000 0.554 111 V N 1.780 121.682 119.914 -0.021 0.000 2.295 111 V HA -0.136 3.983 4.120 -0.001 0.000 0.246 111 V C 3.322 179.459 176.094 0.071 0.000 1.049 111 V CA 1.942 64.174 62.300 -0.113 0.000 1.024 111 V CB -1.062 30.643 31.823 -0.196 0.000 0.648 111 V HN 0.475 nan 8.190 nan 0.000 0.447 112 A N 0.675 123.529 122.820 0.056 0.000 2.131 112 A HA -0.076 4.244 4.320 -0.001 0.000 0.220 112 A C 2.231 179.876 177.584 0.102 0.000 1.158 112 A CA 1.600 53.676 52.037 0.066 0.000 0.665 112 A CB -0.938 18.081 19.000 0.031 0.000 0.795 112 A HN 0.581 nan 8.150 nan 0.000 0.460 113 G N -2.074 106.819 108.800 0.155 0.000 2.744 113 G HA2 0.101 4.060 3.960 -0.001 0.000 0.211 113 G HA3 0.101 4.060 3.960 -0.001 0.000 0.211 113 G C 0.397 175.347 174.900 0.084 0.000 1.143 113 G CA 0.006 45.172 45.100 0.110 0.000 0.788 113 G HN 0.386 nan 8.290 nan 0.000 0.534 114 F N 2.025 121.958 119.950 -0.027 0.000 2.833 114 F HA 0.233 4.759 4.527 -0.003 0.000 0.327 114 F C 2.008 177.790 175.800 -0.031 0.000 1.184 114 F CA -0.351 57.633 58.000 -0.027 0.000 1.328 114 F CB -0.331 38.638 39.000 -0.052 0.000 1.440 114 F HN -0.068 nan 8.300 nan 0.000 0.569 115 T N -0.592 113.999 114.554 0.062 0.000 2.665 115 T HA -0.232 4.117 4.350 -0.001 0.000 0.268 115 T C 2.055 176.766 174.700 0.018 0.000 1.035 115 T CA 1.705 63.824 62.100 0.033 0.000 1.151 115 T CB -0.058 68.813 68.868 0.005 0.000 0.862 115 T HN 0.338 nan 8.240 nan 0.000 0.438 116 N N 0.843 119.544 118.700 0.002 0.000 2.171 116 N HA 0.004 4.743 4.740 -0.001 0.000 0.184 116 N C 2.228 177.741 175.510 0.004 0.000 1.021 116 N CA 0.917 53.962 53.050 -0.007 0.000 0.854 116 N CB -0.465 38.009 38.487 -0.022 0.000 0.994 116 N HN 0.267 nan 8.380 nan 0.000 0.426 117 S N 1.455 117.179 115.700 0.041 0.000 2.368 117 S HA 0.024 4.493 4.470 -0.001 0.000 0.225 117 S C 2.175 176.765 174.600 -0.016 0.000 1.030 117 S CA 0.640 58.865 58.200 0.043 0.000 0.999 117 S CB -0.251 63.041 63.200 0.153 0.000 0.844 117 S HN 0.231 nan 8.310 nan 0.000 0.459 118 L N 0.921 122.149 121.223 0.008 0.000 2.046 118 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 118 L C 2.731 179.585 176.870 -0.026 0.000 1.077 118 L CA 1.336 56.166 54.840 -0.017 0.000 0.747 118 L CB -0.456 41.614 42.059 0.018 0.000 0.896 118 L HN 0.242 nan 8.230 nan 0.000 0.432 119 R N 0.234 120.721 120.500 -0.021 0.000 2.073 119 R HA -0.173 4.166 4.340 -0.001 0.000 0.234 119 R C 2.371 178.631 176.300 -0.067 0.000 1.134 119 R CA 1.657 57.735 56.100 -0.036 0.000 0.952 119 R CB -0.165 30.117 30.300 -0.030 0.000 0.850 119 R HN 0.255 nan 8.270 nan 0.000 0.433 120 M N 0.299 119.857 119.600 -0.070 0.000 2.159 120 M HA -0.170 4.309 4.480 -0.001 0.000 0.263 120 M C 2.165 178.368 176.300 -0.161 0.000 1.063 120 M CA 1.467 56.702 55.300 -0.108 0.000 1.110 120 M CB -0.127 32.429 32.600 -0.073 0.000 1.374 120 M HN 0.199 nan 8.290 nan 0.000 0.411 121 L N -0.476 120.683 121.223 -0.107 0.000 2.027 121 L HA -0.239 4.100 4.340 -0.001 0.000 0.206 121 L C 2.632 179.441 176.870 -0.102 0.000 1.074 121 L CA 1.447 56.251 54.840 -0.061 0.000 0.745 121 L CB -0.702 41.329 42.059 -0.047 0.000 0.898 121 L HN 0.369 nan 8.230 nan 0.000 0.433 122 Q N 0.015 119.774 119.800 -0.067 0.000 2.152 122 Q HA -0.277 4.062 4.340 -0.001 0.000 0.206 122 Q C 2.032 177.954 176.000 -0.130 0.000 0.985 122 Q CA 1.741 57.510 55.803 -0.056 0.000 0.863 122 Q CB 0.050 28.770 28.738 -0.030 0.000 0.904 122 Q HN 0.544 nan 8.270 nan 0.000 0.422 123 Q N -0.264 119.423 119.800 -0.189 0.000 2.444 123 Q HA 0.002 4.342 4.340 -0.001 0.000 0.206 123 Q C -0.390 175.373 176.000 -0.394 0.000 0.948 123 Q CA 0.303 55.971 55.803 -0.224 0.000 0.946 123 Q CB 0.392 29.023 28.738 -0.178 0.000 1.027 123 Q HN 0.219 nan 8.270 nan 0.000 0.513 124 K N 0.396 120.388 120.400 -0.680 0.000 3.117 124 K HA -0.199 4.120 4.320 -0.001 0.000 0.269 124 K C -0.662 175.145 176.600 -1.323 0.000 1.098 124 K CA 0.493 55.888 56.287 -1.486 0.000 0.785 124 K CB -1.380 30.554 32.500 -0.944 0.000 1.242 124 K HN 0.238 nan 8.250 nan 0.000 0.491 125 R N 0.364 120.402 120.500 -0.770 0.000 3.235 125 R HA 0.097 4.436 4.340 -0.001 0.000 0.232 125 R C 0.674 176.822 176.300 -0.252 0.000 1.475 125 R CA -0.258 55.590 56.100 -0.420 0.000 1.405 125 R CB -0.172 29.990 30.300 -0.229 0.000 1.266 125 R HN 0.296 nan 8.270 nan 0.000 0.650 126 W N 0.544 121.847 121.300 0.004 0.000 2.381 126 W HA -0.136 4.524 4.660 0.000 0.000 0.301 126 W C 1.262 177.795 176.519 0.023 0.000 1.205 126 W CA 0.287 57.643 57.345 0.019 0.000 1.285 126 W CB 0.072 29.551 29.460 0.033 0.000 1.133 126 W HN 0.387 nan 8.180 nan 0.000 0.521 127 D N 0.286 120.819 120.400 0.221 0.000 2.144 127 D HA -0.138 4.501 4.640 -0.001 0.000 0.200 127 D C 1.753 178.104 176.300 0.085 0.000 0.978 127 D CA 1.386 55.468 54.000 0.137 0.000 0.833 127 D CB -0.387 40.469 40.800 0.094 0.000 0.961 127 D HN 0.261 nan 8.370 nan 0.000 0.470 128 E N 0.514 120.743 120.200 0.049 0.000 2.072 128 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 128 E C 2.092 178.711 176.600 0.032 0.000 0.985 128 E CA 1.013 57.425 56.400 0.020 0.000 0.801 128 E CB -0.068 29.622 29.700 -0.015 0.000 0.750 128 E HN 0.196 nan 8.360 nan 0.000 0.452 129 A N 1.522 124.371 122.820 0.048 0.000 1.908 129 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 129 A C 2.406 180.045 177.584 0.092 0.000 1.181 129 A CA 1.792 53.860 52.037 0.053 0.000 0.627 129 A CB -0.800 18.233 19.000 0.054 0.000 0.818 129 A HN 0.299 nan 8.150 nan 0.000 0.445 130 A N -0.599 122.298 122.820 0.129 0.000 1.877 130 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 130 A C 2.251 179.881 177.584 0.078 0.000 1.186 130 A CA 1.845 53.968 52.037 0.143 0.000 0.620 130 A CB -1.039 18.050 19.000 0.148 0.000 0.822 130 A HN 0.404 nan 8.150 nan 0.000 0.443 131 V N 1.256 121.196 119.914 0.043 0.000 2.287 131 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 131 V C 2.558 178.648 176.094 -0.006 0.000 1.053 131 V CA 2.273 64.570 62.300 -0.005 0.000 1.027 131 V CB -0.915 30.905 31.823 -0.005 0.000 0.646 131 V HN 0.766 nan 8.190 nan 0.000 0.447 132 N N 0.092 118.808 118.700 0.027 0.000 2.188 132 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 132 N C 1.889 177.461 175.510 0.103 0.000 1.018 132 N CA 1.334 54.405 53.050 0.035 0.000 0.858 132 N CB -0.088 38.416 38.487 0.029 0.000 0.989 132 N HN 0.442 nan 8.380 nan 0.000 0.426 133 L N 0.850 122.187 121.223 0.190 0.000 2.079 133 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 133 L C 2.490 179.600 176.870 0.401 0.000 1.081 133 L CA 1.364 56.454 54.840 0.417 0.000 0.752 133 L CB -0.380 41.961 42.059 0.469 0.000 0.896 133 L HN 0.179 nan 8.230 nan 0.000 0.433 134 A N -0.616 122.247 122.820 0.071 0.000 2.119 134 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 134 A C 1.297 178.747 177.584 -0.223 0.000 1.152 134 A CA 0.611 52.450 52.037 -0.329 0.000 0.708 134 A CB -0.209 18.328 19.000 -0.770 0.000 0.805 134 A HN 0.259 nan 8.150 nan 0.000 0.460 135 K N 1.941 122.309 120.400 -0.054 0.000 2.480 135 K HA 0.226 4.545 4.320 -0.001 0.000 0.241 135 K C -0.623 176.004 176.600 0.044 0.000 1.261 135 K CA 0.240 56.515 56.287 -0.020 0.000 1.193 135 K CB -0.243 32.238 32.500 -0.033 0.000 1.598 135 K HN 0.498 nan 8.250 nan 0.000 0.278 136 S N -0.999 114.788 115.700 0.145 0.000 2.550 136 S HA 0.276 4.745 4.470 -0.001 0.000 0.270 136 S C 0.558 175.318 174.600 0.266 0.000 1.145 136 S CA -1.165 57.160 58.200 0.210 0.000 0.852 136 S CB 2.105 65.578 63.200 0.455 0.000 1.119 136 S HN 0.480 nan 8.310 nan 0.000 0.465 137 R N -0.005 120.632 120.500 0.228 0.000 2.091 137 R HA -0.149 4.190 4.340 -0.001 0.000 0.238 137 R C 1.837 178.323 176.300 0.310 0.000 1.136 137 R CA 2.212 58.445 56.100 0.221 0.000 0.959 137 R CB -0.496 29.911 30.300 0.178 0.000 0.856 137 R HN 0.810 nan 8.270 nan 0.000 0.437 138 W N 0.746 122.184 121.300 0.230 0.000 2.301 138 W HA -0.341 4.319 4.660 -0.000 0.000 0.325 138 W C 1.962 178.608 176.519 0.212 0.000 1.250 138 W CA 2.136 59.624 57.345 0.239 0.000 1.261 138 W CB -1.194 28.474 29.460 0.346 0.000 1.157 138 W HN 0.226 nan 8.180 nan 0.000 0.473 139 Y N 1.469 121.750 120.300 -0.031 0.000 2.181 139 Y HA -0.254 4.295 4.550 -0.001 0.000 0.288 139 Y C 2.194 178.010 175.900 -0.141 0.000 1.146 139 Y CA 2.758 60.680 58.100 -0.295 0.000 1.164 139 Y CB -0.928 37.447 38.460 -0.141 0.000 0.982 139 Y HN 0.063 nan 8.280 nan 0.000 0.515 140 N N -0.647 118.125 118.700 0.119 0.000 2.270 140 N HA -0.161 4.578 4.740 -0.001 0.000 0.181 140 N C 1.634 177.115 175.510 -0.049 0.000 1.016 140 N CA 1.215 54.290 53.050 0.041 0.000 0.870 140 N CB -0.044 38.513 38.487 0.117 0.000 0.979 140 N HN 0.366 nan 8.380 nan 0.000 0.431 141 Q N -0.419 119.370 119.800 -0.019 0.000 2.163 141 Q HA 0.050 4.389 4.340 -0.001 0.000 0.198 141 Q C 0.492 176.447 176.000 -0.075 0.000 0.954 141 Q CA 1.072 56.863 55.803 -0.019 0.000 0.851 141 Q CB 0.030 28.797 28.738 0.048 0.000 0.928 141 Q HN 0.422 nan 8.270 nan 0.000 0.459 142 T N -1.739 112.727 114.554 -0.146 0.000 3.410 142 T HA 0.295 4.644 4.350 -0.001 0.000 0.328 142 T C -2.306 172.169 174.700 -0.375 0.000 1.567 142 T CA -1.570 60.421 62.100 -0.183 0.000 1.626 142 T CB 1.360 70.187 68.868 -0.069 0.000 0.939 142 T HN -0.104 nan 8.240 nan 0.000 0.656 143 P HA -0.072 nan 4.420 nan 0.000 0.216 143 P C 1.143 178.151 177.300 -0.487 0.000 1.153 143 P CA 1.048 63.713 63.100 -0.725 0.000 0.848 143 P CB 0.222 31.532 31.700 -0.650 0.000 0.787 144 N N -0.198 118.328 118.700 -0.290 0.000 2.084 144 N HA -0.132 4.607 4.740 -0.001 0.000 0.190 144 N C 1.993 177.399 175.510 -0.175 0.000 1.030 144 N CA 0.921 53.853 53.050 -0.198 0.000 0.849 144 N CB -0.862 37.542 38.487 -0.137 0.000 1.012 144 N HN 0.115 nan 8.380 nan 0.000 0.423 145 R N 0.868 121.280 120.500 -0.148 0.000 2.066 145 R HA 0.028 4.367 4.340 -0.001 0.000 0.232 145 R C 1.877 178.126 176.300 -0.084 0.000 1.131 145 R CA 1.303 57.368 56.100 -0.058 0.000 0.955 145 R CB -0.318 30.002 30.300 0.034 0.000 0.851 145 R HN 0.195 nan 8.270 nan 0.000 0.432 146 A N 1.488 124.103 122.820 -0.342 0.000 1.908 146 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 146 A C 2.087 179.521 177.584 -0.251 0.000 1.181 146 A CA 1.692 53.317 52.037 -0.686 0.000 0.627 146 A CB -0.364 17.775 19.000 -1.436 0.000 0.818 146 A HN 0.348 nan 8.150 nan 0.000 0.445 147 K N -0.666 119.632 120.400 -0.170 0.000 2.063 147 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 147 K C 2.329 178.930 176.600 0.002 0.000 1.048 147 K CA 1.644 57.930 56.287 -0.002 0.000 0.928 147 K CB -0.205 32.277 32.500 -0.030 0.000 0.713 147 K HN 0.400 nan 8.250 nan 0.000 0.442 148 R N 0.320 120.783 120.500 -0.060 0.000 2.081 148 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 148 R C 2.298 178.656 176.300 0.098 0.000 1.131 148 R CA 1.262 57.290 56.100 -0.120 0.000 0.960 148 R CB -0.315 29.747 30.300 -0.396 0.000 0.856 148 R HN 0.035 nan 8.270 nan 0.000 0.436 149 V N 1.203 121.244 119.914 0.212 0.000 2.379 149 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 149 V C 2.236 178.495 176.094 0.275 0.000 1.044 149 V CA 1.559 64.031 62.300 0.286 0.000 1.036 149 V CB -0.332 31.779 31.823 0.481 0.000 0.664 149 V HN 0.256 nan 8.190 nan 0.000 0.453 150 I N 0.103 120.884 120.570 0.352 0.000 2.226 150 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 150 I C 2.532 178.797 176.117 0.246 0.000 1.100 150 I CA 1.794 63.326 61.300 0.387 0.000 1.374 150 I CB -0.618 37.564 38.000 0.303 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N -0.017 114.622 114.554 0.140 0.000 2.788 151 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 151 T C 1.883 176.596 174.700 0.022 0.000 1.044 151 T CA 1.944 64.087 62.100 0.072 0.000 1.139 151 T CB -0.291 68.598 68.868 0.035 0.000 0.867 151 T HN 0.394 nan 8.240 nan 0.000 0.454 152 T N 1.517 116.074 114.554 0.004 0.000 2.777 152 T HA 0.002 4.351 4.350 -0.001 0.000 0.266 152 T C 1.548 176.108 174.700 -0.234 0.000 1.040 152 T CA 0.890 62.894 62.100 -0.159 0.000 1.141 152 T CB -0.432 68.323 68.868 -0.189 0.000 0.868 152 T HN 0.260 nan 8.240 nan 0.000 0.444 153 F N 1.351 121.248 119.950 -0.090 0.000 2.186 153 F HA 0.095 4.621 4.527 -0.001 0.000 0.299 153 F C 2.565 178.240 175.800 -0.208 0.000 1.090 153 F CA 0.618 58.539 58.000 -0.131 0.000 1.307 153 F CB -0.378 38.656 39.000 0.056 0.000 1.019 153 F HN -0.021 nan 8.300 nan 0.000 0.489 154 R N -0.111 120.459 120.500 0.117 0.000 2.075 154 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 154 R C 2.082 178.301 176.300 -0.135 0.000 1.126 154 R CA 2.013 58.157 56.100 0.074 0.000 0.963 154 R CB -0.331 30.040 30.300 0.118 0.000 0.858 154 R HN 0.410 nan 8.270 nan 0.000 0.435 155 T N -4.549 109.896 114.554 -0.183 0.000 3.015 155 T HA 0.187 4.536 4.350 -0.001 0.000 0.250 155 T C 1.248 175.748 174.700 -0.332 0.000 1.057 155 T CA 0.511 62.486 62.100 -0.208 0.000 1.066 155 T CB 0.627 69.425 68.868 -0.117 0.000 0.959 155 T HN 0.360 nan 8.240 nan 0.000 0.488 156 G N 1.992 110.534 108.800 -0.430 0.000 2.198 156 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.260 156 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.260 156 G C 0.208 174.864 174.900 -0.407 0.000 1.025 156 G CA 0.820 45.639 45.100 -0.468 0.000 0.769 156 G HN 1.279 nan 8.290 nan 0.000 0.507 157 T N -4.869 109.469 114.554 -0.360 0.000 2.864 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.289 157 T C 0.388 174.906 174.700 -0.303 0.000 1.082 157 T CA -0.549 61.373 62.100 -0.296 0.000 1.009 157 T CB 1.301 70.103 68.868 -0.111 0.000 1.234 157 T HN 0.288 nan 8.240 nan 0.000 0.526 158 W N 0.307 121.609 121.300 0.003 0.000 3.388 158 W HA 0.239 4.899 4.660 -0.001 0.000 0.324 158 W C 0.886 177.466 176.519 0.102 0.000 1.250 158 W CA -0.560 56.824 57.345 0.064 0.000 1.809 158 W CB 0.022 29.502 29.460 0.034 0.000 1.083 158 W HN 0.731 nan 8.180 nan 0.000 0.685 159 D N 0.980 121.507 120.400 0.211 0.000 2.149 159 D HA -0.238 4.402 4.640 -0.001 0.000 0.194 159 D C 2.222 178.585 176.300 0.104 0.000 1.001 159 D CA 1.848 55.928 54.000 0.132 0.000 0.849 159 D CB -0.633 40.202 40.800 0.059 0.000 0.939 159 D HN 0.190 nan 8.370 nan 0.000 0.449 160 A N -0.675 122.196 122.820 0.086 0.000 2.172 160 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 160 A C 1.324 178.782 177.584 -0.210 0.000 1.154 160 A CA 0.786 52.775 52.037 -0.080 0.000 0.701 160 A CB -0.559 18.348 19.000 -0.154 0.000 0.789 160 A HN 0.294 nan 8.150 nan 0.000 0.465 161 Y N -0.465 119.905 120.300 0.116 0.000 2.458 161 Y HA 0.246 4.795 4.550 -0.001 0.000 0.256 161 Y C 0.956 176.880 175.900 0.041 0.000 1.159 161 Y CA 0.090 58.242 58.100 0.087 0.000 1.261 161 Y CB 0.380 38.917 38.460 0.128 0.000 1.119 161 Y HN 0.133 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.486 120.400 0.143 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.337 56.287 0.083 0.000 0.838 162 K CB 0.000 32.555 32.500 0.092 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543