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 3cdr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRQCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.874 176.300 -0.710 0.000 1.140 1 M CA 0.000 54.817 55.300 -0.804 0.000 0.988 1 M CB 0.000 31.674 32.600 -1.543 0.000 1.302 2 N N -0.521 117.825 118.700 -0.590 0.000 3.020 2 N HA 0.438 5.177 4.740 -0.001 0.000 0.248 2 N C -0.140 175.244 175.510 -0.210 0.000 1.480 2 N CA -0.853 52.049 53.050 -0.246 0.000 0.874 2 N CB 0.689 39.155 38.487 -0.036 0.000 1.433 2 N HN 0.557 nan 8.380 nan 0.000 0.530 3 I N -0.265 120.258 120.570 -0.079 0.000 2.248 3 I HA -0.063 4.106 4.170 -0.001 0.000 0.248 3 I C 1.109 177.066 176.117 -0.266 0.000 1.107 3 I CA 1.471 62.659 61.300 -0.186 0.000 1.373 3 I CB -0.554 37.281 38.000 -0.274 0.000 1.055 3 I HN 0.612 nan 8.210 nan 0.000 0.418 4 F N 0.744 120.630 119.950 -0.107 0.000 2.146 4 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 4 F C 2.519 178.367 175.800 0.079 0.000 1.096 4 F CA 1.693 59.686 58.000 -0.012 0.000 1.275 4 F CB -0.671 38.292 39.000 -0.061 0.000 1.008 4 F HN 0.098 nan 8.300 nan 0.000 0.480 5 E N -0.058 120.208 120.200 0.111 0.000 2.072 5 E HA -0.254 4.095 4.350 -0.001 0.000 0.191 5 E C 2.232 178.784 176.600 -0.079 0.000 0.985 5 E CA 1.261 57.655 56.400 -0.010 0.000 0.801 5 E CB -0.282 29.332 29.700 -0.143 0.000 0.750 5 E HN 0.403 nan 8.360 nan 0.000 0.452 6 M N 0.768 120.241 119.600 -0.212 0.000 2.065 6 M HA -0.223 4.256 4.480 -0.001 0.000 0.259 6 M C 2.155 178.401 176.300 -0.090 0.000 1.069 6 M CA 1.635 56.757 55.300 -0.296 0.000 1.110 6 M CB -0.079 32.297 32.600 -0.373 0.000 1.328 6 M HN 0.119 nan 8.290 nan 0.000 0.405 7 L N -0.362 120.817 121.223 -0.073 0.000 2.201 7 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 7 L C 2.589 179.412 176.870 -0.078 0.000 1.105 7 L CA 0.868 55.653 54.840 -0.092 0.000 0.775 7 L CB -0.569 41.344 42.059 -0.243 0.000 0.913 7 L HN 0.346 nan 8.230 nan 0.000 0.440 8 R N 0.915 121.403 120.500 -0.019 0.000 2.092 8 R HA -0.125 4.214 4.340 -0.001 0.000 0.231 8 R C 1.987 178.265 176.300 -0.038 0.000 1.119 8 R CA 1.596 57.639 56.100 -0.095 0.000 0.970 8 R CB -0.489 29.807 30.300 -0.007 0.000 0.864 8 R HN 0.262 nan 8.270 nan 0.000 0.440 9 I N 0.479 121.064 120.570 0.026 0.000 2.202 9 I HA -0.229 3.940 4.170 -0.001 0.000 0.242 9 I C 1.373 177.538 176.117 0.081 0.000 1.091 9 I CA 1.554 62.897 61.300 0.072 0.000 1.368 9 I CB -0.272 37.829 38.000 0.169 0.000 1.058 9 I HN 0.189 nan 8.210 nan 0.000 0.410 10 D N 0.339 120.811 120.400 0.120 0.000 2.224 10 D HA -0.121 4.519 4.640 -0.001 0.000 0.205 10 D C 2.001 178.349 176.300 0.079 0.000 0.965 10 D CA 1.001 55.072 54.000 0.119 0.000 0.852 10 D CB -0.012 40.894 40.800 0.176 0.000 0.947 10 D HN 0.368 nan 8.370 nan 0.000 0.494 11 E N -0.047 120.176 120.200 0.038 0.000 2.340 11 E HA 0.219 4.568 4.350 -0.001 0.000 0.198 11 E C 1.390 177.996 176.600 0.010 0.000 0.961 11 E CA 0.450 56.886 56.400 0.060 0.000 0.905 11 E CB 0.822 30.559 29.700 0.063 0.000 0.884 11 E HN 0.174 nan 8.360 nan 0.000 0.491 12 G N 1.689 110.465 108.800 -0.041 0.000 2.698 12 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.233 12 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.233 12 G C -0.896 173.950 174.900 -0.090 0.000 1.352 12 G CA -0.091 44.966 45.100 -0.071 0.000 0.879 12 G HN 0.202 nan 8.290 nan 0.000 0.567 13 L N -0.109 121.057 121.223 -0.094 0.000 2.476 13 L HA 0.844 5.183 4.340 -0.001 0.000 0.269 13 L C -0.269 176.559 176.870 -0.071 0.000 0.965 13 L CA -0.683 54.117 54.840 -0.066 0.000 0.845 13 L CB 1.711 43.735 42.059 -0.059 0.000 1.259 13 L HN 0.838 nan 8.230 nan 0.000 0.403 14 R N 5.713 126.199 120.500 -0.024 0.000 2.575 14 R HA 0.481 4.820 4.340 -0.001 0.000 0.293 14 R C -0.097 176.265 176.300 0.102 0.000 0.983 14 R CA -0.735 55.355 56.100 -0.017 0.000 0.887 14 R CB 1.939 32.124 30.300 -0.192 0.000 1.184 14 R HN 0.744 nan 8.270 nan 0.000 0.445 15 L N 1.025 122.290 121.223 0.070 0.000 2.558 15 L HA 0.184 4.523 4.340 -0.001 0.000 0.225 15 L C 0.483 177.409 176.870 0.093 0.000 1.128 15 L CA 0.817 55.702 54.840 0.076 0.000 0.868 15 L CB -0.074 42.011 42.059 0.043 0.000 1.006 15 L HN 0.302 nan 8.230 nan 0.000 0.454 16 K N 0.730 121.204 120.400 0.123 0.000 2.203 16 K HA 0.471 4.790 4.320 -0.001 0.000 0.251 16 K C -0.253 176.470 176.600 0.205 0.000 0.944 16 K CA -0.929 55.433 56.287 0.125 0.000 0.829 16 K CB 2.731 35.290 32.500 0.099 0.000 1.125 16 K HN -0.090 nan 8.250 nan 0.000 0.430 17 I N 3.658 124.310 120.570 0.136 0.000 2.752 17 I HA -0.119 4.050 4.170 -0.001 0.000 0.289 17 I C -0.074 176.190 176.117 0.244 0.000 1.197 17 I CA 0.559 61.936 61.300 0.127 0.000 1.432 17 I CB -0.381 37.627 38.000 0.015 0.000 1.359 17 I HN 0.556 nan 8.210 nan 0.000 0.571 18 Y N 4.551 124.949 120.300 0.164 0.000 2.669 18 Y HA 0.647 5.197 4.550 -0.002 0.000 0.335 18 Y C -1.078 174.937 175.900 0.191 0.000 1.116 18 Y CA -1.566 56.630 58.100 0.159 0.000 1.081 18 Y CB 0.970 39.487 38.460 0.095 0.000 1.297 18 Y HN 0.247 nan 8.280 nan 0.000 0.484 19 K N 2.191 122.737 120.400 0.243 0.000 2.185 19 K HA 0.209 4.528 4.320 -0.001 0.000 0.269 19 K C -0.958 175.731 176.600 0.148 0.000 0.987 19 K CA -0.859 55.451 56.287 0.037 0.000 0.865 19 K CB 1.072 33.540 32.500 -0.053 0.000 1.090 19 K HN 0.819 nan 8.250 nan 0.000 0.450 20 D N 0.733 121.152 120.400 0.031 0.000 2.414 20 D HA -0.080 4.559 4.640 -0.001 0.000 0.259 20 D C 1.204 177.531 176.300 0.044 0.000 1.269 20 D CA -0.223 53.856 54.000 0.131 0.000 1.028 20 D CB 0.134 40.997 40.800 0.105 0.000 1.093 20 D HN 0.565 nan 8.370 nan 0.000 0.545 21 T N -2.872 111.717 114.554 0.059 0.000 2.897 21 T HA -0.178 4.172 4.350 -0.001 0.000 0.271 21 T C 1.070 175.725 174.700 -0.075 0.000 1.084 21 T CA 1.090 63.194 62.100 0.007 0.000 1.123 21 T CB -0.276 68.612 68.868 0.034 0.000 0.865 21 T HN 0.433 nan 8.240 nan 0.000 0.496 22 E N 0.681 120.785 120.200 -0.159 0.000 2.479 22 E HA 0.247 4.596 4.350 -0.001 0.000 0.193 22 E C 1.609 177.848 176.600 -0.601 0.000 1.049 22 E CA 0.540 56.719 56.400 -0.369 0.000 0.870 22 E CB 0.228 29.663 29.700 -0.442 0.000 0.944 22 E HN 0.759 nan 8.360 nan 0.000 0.492 23 G N 1.161 109.713 108.800 -0.415 0.000 2.157 23 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.239 23 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.239 23 G C -0.041 174.607 174.900 -0.420 0.000 0.982 23 G CA -0.072 44.803 45.100 -0.374 0.000 0.650 23 G HN 0.298 nan 8.290 nan 0.000 0.527 24 Y N -0.293 119.887 120.300 -0.200 0.000 2.299 24 Y HA 0.531 5.080 4.550 -0.002 0.000 0.326 24 Y C 1.059 176.797 175.900 -0.271 0.000 1.164 24 Y CA -1.334 56.618 58.100 -0.246 0.000 1.234 24 Y CB 0.665 39.048 38.460 -0.129 0.000 1.219 24 Y HN 0.180 nan 8.280 nan 0.000 0.497 25 Y N 1.989 122.340 120.300 0.085 0.000 2.632 25 Y HA 0.108 4.657 4.550 -0.002 0.000 0.329 25 Y C 0.527 176.342 175.900 -0.142 0.000 1.174 25 Y CA 0.388 58.458 58.100 -0.049 0.000 1.469 25 Y CB 0.400 38.847 38.460 -0.021 0.000 1.242 25 Y HN 0.549 nan 8.280 nan 0.000 0.540 26 T N 4.557 119.005 114.554 -0.176 0.000 2.816 26 T HA 0.676 5.025 4.350 -0.001 0.000 0.299 26 T C -1.289 173.123 174.700 -0.480 0.000 1.230 26 T CA -0.738 61.140 62.100 -0.371 0.000 1.007 26 T CB 2.134 70.621 68.868 -0.636 0.000 1.289 26 T HN 0.561 nan 8.240 nan 0.000 0.508 27 I N -0.679 119.800 120.570 -0.153 0.000 3.149 27 I HA 0.568 4.738 4.170 -0.001 0.000 0.310 27 I C 0.571 176.863 176.117 0.293 0.000 1.343 27 I CA 0.352 61.728 61.300 0.126 0.000 0.955 27 I CB 1.540 39.611 38.000 0.119 0.000 1.309 27 I HN 0.933 nan 8.210 nan 0.000 0.478 28 G N 3.839 112.820 108.800 0.301 0.000 2.556 28 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.283 28 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.283 28 G C -0.129 174.887 174.900 0.193 0.000 1.177 28 G CA 0.447 45.668 45.100 0.201 0.000 0.978 28 G HN 0.729 nan 8.290 nan 0.000 0.554 29 I N 2.819 123.457 120.570 0.113 0.000 2.325 29 I HA 0.480 4.649 4.170 -0.001 0.000 0.285 29 I C 1.386 177.636 176.117 0.222 0.000 1.128 29 I CA 1.064 62.348 61.300 -0.027 0.000 1.261 29 I CB 0.291 37.930 38.000 -0.602 0.000 1.529 29 I HN 1.769 nan 8.210 nan 0.000 0.557 30 G N 2.764 111.763 108.800 0.333 0.000 2.198 30 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.260 30 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.260 30 G C 0.202 175.253 174.900 0.252 0.000 1.025 30 G CA 0.026 45.352 45.100 0.378 0.000 0.769 30 G HN 0.728 nan 8.290 nan 0.000 0.507 31 H N 0.370 119.527 119.070 0.144 0.000 2.911 31 H HA 0.476 5.032 4.556 -0.001 0.000 0.273 31 H C 0.935 176.247 175.328 -0.025 0.000 1.157 31 H CA -0.963 55.111 56.048 0.044 0.000 1.402 31 H CB 0.348 30.160 29.762 0.083 0.000 1.463 31 H HN 0.238 nan 8.280 nan 0.000 0.475 32 L N 6.832 127.790 121.223 -0.442 0.000 2.513 32 L HA -0.024 4.315 4.340 -0.001 0.000 0.272 32 L C -0.041 176.638 176.870 -0.317 0.000 1.187 32 L CA 0.668 55.326 54.840 -0.304 0.000 0.895 32 L CB 0.016 41.918 42.059 -0.261 0.000 1.147 32 L HN 0.938 nan 8.230 nan 0.000 0.483 33 L N 4.185 125.350 121.223 -0.097 0.000 2.200 33 L HA 0.144 4.483 4.340 -0.001 0.000 0.200 33 L C 0.938 177.792 176.870 -0.027 0.000 1.072 33 L CA 0.597 55.434 54.840 -0.006 0.000 0.787 33 L CB 0.033 42.133 42.059 0.068 0.000 0.957 33 L HN 0.801 nan 8.230 nan 0.000 0.459 34 T N -2.003 112.538 114.554 -0.023 0.000 2.827 34 T HA 0.188 4.538 4.350 -0.001 0.000 0.328 34 T C -0.399 174.228 174.700 -0.122 0.000 1.598 34 T CA -0.651 61.417 62.100 -0.052 0.000 1.043 34 T CB 1.476 70.361 68.868 0.029 0.000 1.447 34 T HN -0.046 nan 8.240 nan 0.000 0.491 35 K N 0.995 121.243 120.400 -0.253 0.000 2.379 35 K HA 0.179 4.498 4.320 -0.001 0.000 0.194 35 K C 0.926 177.467 176.600 -0.098 0.000 1.031 35 K CA -0.059 55.932 56.287 -0.492 0.000 1.037 35 K CB 0.350 32.448 32.500 -0.670 0.000 0.824 35 K HN 0.469 nan 8.250 nan 0.000 0.516 36 S N 2.380 118.075 115.700 -0.008 0.000 2.562 36 S HA 0.075 4.544 4.470 -0.001 0.000 0.281 36 S C -1.550 173.145 174.600 0.158 0.000 1.333 36 S CA -1.304 56.937 58.200 0.068 0.000 1.052 36 S CB 0.755 63.989 63.200 0.057 0.000 0.884 36 S HN 0.032 nan 8.310 nan 0.000 0.506 37 P HA 0.046 nan 4.420 nan 0.000 0.242 37 P C 0.092 177.558 177.300 0.277 0.000 1.197 37 P CA 0.154 63.350 63.100 0.159 0.000 0.765 37 P CB -0.049 31.706 31.700 0.091 0.000 0.936 38 S N 0.628 116.464 115.700 0.227 0.000 2.439 38 S HA 0.165 4.634 4.470 -0.001 0.000 0.282 38 S C 1.063 175.711 174.600 0.080 0.000 1.170 38 S CA -0.719 57.571 58.200 0.150 0.000 1.054 38 S CB 0.020 63.261 63.200 0.069 0.000 0.956 38 S HN -0.107 nan 8.310 nan 0.000 0.490 39 L N 6.041 127.240 121.223 -0.039 0.000 2.191 39 L HA 0.050 4.389 4.340 -0.001 0.000 0.212 39 L C 1.554 178.272 176.870 -0.254 0.000 1.103 39 L CA 1.844 56.432 54.840 -0.419 0.000 0.769 39 L CB -0.755 41.127 42.059 -0.295 0.000 0.908 39 L HN 0.643 nan 8.230 nan 0.000 0.438 40 N N -0.188 118.446 118.700 -0.110 0.000 2.216 40 N HA -0.014 4.725 4.740 -0.001 0.000 0.183 40 N C 1.868 177.340 175.510 -0.064 0.000 1.017 40 N CA 1.269 54.273 53.050 -0.076 0.000 0.861 40 N CB -0.338 38.127 38.487 -0.037 0.000 0.986 40 N HN 0.480 nan 8.380 nan 0.000 0.428 41 A N 0.658 123.453 122.820 -0.042 0.000 1.902 41 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 41 A C 2.260 179.823 177.584 -0.034 0.000 1.181 41 A CA 1.850 53.876 52.037 -0.018 0.000 0.623 41 A CB -0.973 18.037 19.000 0.017 0.000 0.818 41 A HN 0.303 nan 8.150 nan 0.000 0.443 42 A N -0.337 122.435 122.820 -0.081 0.000 1.902 42 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 42 A C 2.108 179.636 177.584 -0.094 0.000 1.181 42 A CA 1.902 53.879 52.037 -0.099 0.000 0.623 42 A CB -0.400 18.427 19.000 -0.288 0.000 0.818 42 A HN 0.526 nan 8.150 nan 0.000 0.443 43 K N -0.355 119.973 120.400 -0.120 0.000 2.097 43 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 43 K C 2.461 179.035 176.600 -0.043 0.000 1.050 43 K CA 1.330 57.569 56.287 -0.079 0.000 0.938 43 K CB -0.177 32.274 32.500 -0.081 0.000 0.718 43 K HN 0.484 nan 8.250 nan 0.000 0.442 44 S N 0.895 116.572 115.700 -0.037 0.000 2.368 44 S HA -0.160 4.310 4.470 -0.001 0.000 0.225 44 S C 1.807 176.401 174.600 -0.009 0.000 1.030 44 S CA 1.166 59.354 58.200 -0.020 0.000 0.999 44 S CB -0.130 63.061 63.200 -0.016 0.000 0.844 44 S HN 0.179 nan 8.310 nan 0.000 0.459 45 E N 0.914 121.111 120.200 -0.005 0.000 2.110 45 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 45 E C 2.062 178.676 176.600 0.023 0.000 0.988 45 E CA 0.932 57.340 56.400 0.013 0.000 0.804 45 E CB -0.668 29.044 29.700 0.021 0.000 0.745 45 E HN 0.509 nan 8.360 nan 0.000 0.458 46 L N 1.855 123.086 121.223 0.013 0.000 1.994 46 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 46 L C 1.556 178.425 176.870 -0.002 0.000 1.071 46 L CA 1.978 56.825 54.840 0.011 0.000 0.745 46 L CB -0.629 41.431 42.059 0.000 0.000 0.892 46 L HN -0.094 nan 8.230 nan 0.000 0.431 47 D N -0.235 120.161 120.400 -0.006 0.000 2.123 47 D HA -0.251 4.388 4.640 -0.001 0.000 0.196 47 D C 2.152 178.449 176.300 -0.005 0.000 0.992 47 D CA 1.658 55.654 54.000 -0.007 0.000 0.833 47 D CB -0.134 40.661 40.800 -0.009 0.000 0.954 47 D HN 0.433 nan 8.370 nan 0.000 0.455 48 K N 0.563 120.963 120.400 -0.001 0.000 2.057 48 K HA -0.089 4.230 4.320 -0.001 0.000 0.207 48 K C 1.953 178.554 176.600 0.002 0.000 1.049 48 K CA 1.413 57.701 56.287 0.002 0.000 0.931 48 K CB -0.066 32.438 32.500 0.006 0.000 0.714 48 K HN 0.043 nan 8.250 nan 0.000 0.440 49 A N 0.949 123.771 122.820 0.002 0.000 1.930 49 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 49 A C 1.958 179.523 177.584 -0.032 0.000 1.175 49 A CA 1.163 53.192 52.037 -0.012 0.000 0.627 49 A CB -0.295 18.690 19.000 -0.025 0.000 0.815 49 A HN 0.317 nan 8.150 nan 0.000 0.443 50 I N -1.614 118.939 120.570 -0.028 0.000 2.703 50 I HA 0.125 4.294 4.170 -0.001 0.000 0.259 50 I C 1.802 177.911 176.117 -0.013 0.000 1.151 50 I CA 1.361 62.647 61.300 -0.024 0.000 1.470 50 I CB -1.481 36.507 38.000 -0.020 0.000 1.112 50 I HN 0.528 nan 8.210 nan 0.000 0.437 51 G N 2.600 111.395 108.800 -0.009 0.000 2.130 51 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 51 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 51 G C 0.364 175.261 174.900 -0.005 0.000 0.999 51 G CA 0.369 45.466 45.100 -0.006 0.000 0.686 51 G HN 0.612 nan 8.290 nan 0.000 0.515 52 R N -1.854 118.643 120.500 -0.006 0.000 2.728 52 R HA 0.490 4.829 4.340 -0.001 0.000 0.274 52 R C -1.408 174.889 176.300 -0.005 0.000 1.030 52 R CA -0.935 55.162 56.100 -0.005 0.000 0.876 52 R CB 0.100 30.398 30.300 -0.004 0.000 1.259 52 R HN 0.003 nan 8.270 nan 0.000 0.468 53 N N 0.101 118.798 118.700 -0.005 0.000 2.401 53 N HA 0.205 4.944 4.740 -0.001 0.000 0.255 53 N C -0.163 175.344 175.510 -0.005 0.000 1.110 53 N CA -0.234 52.812 53.050 -0.006 0.000 0.949 53 N CB 0.819 39.303 38.487 -0.006 0.000 1.110 53 N HN 0.515 nan 8.380 nan 0.000 0.490 54 C N 1.397 120.694 119.300 -0.006 0.000 2.674 54 C HA 0.242 4.701 4.460 -0.001 0.000 0.276 54 C C 1.110 176.098 174.990 -0.004 0.000 1.300 54 C CA -0.346 58.669 59.018 -0.004 0.000 1.732 54 C CB -1.408 26.330 27.740 -0.003 0.000 2.076 54 C HN 0.951 nan 8.230 nan 0.000 0.548 55 N N 0.125 118.820 118.700 -0.009 0.000 2.754 55 N HA -0.141 4.598 4.740 -0.001 0.000 0.248 55 N C 0.758 176.262 175.510 -0.009 0.000 1.093 55 N CA 1.400 54.444 53.050 -0.010 0.000 0.699 55 N CB -1.372 37.112 38.487 -0.005 0.000 1.016 55 N HN 0.890 nan 8.380 nan 0.000 0.552 56 G N -2.365 106.427 108.800 -0.014 0.000 2.175 56 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.265 56 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.265 56 G C 0.237 175.144 174.900 0.013 0.000 0.979 56 G CA 1.206 46.300 45.100 -0.011 0.000 0.663 56 G HN 1.561 nan 8.290 nan 0.000 0.533 57 V N 0.385 120.307 119.914 0.014 0.000 2.876 57 V HA 0.890 5.009 4.120 -0.001 0.000 0.312 57 V C -0.050 176.057 176.094 0.021 0.000 1.085 57 V CA -0.546 61.769 62.300 0.025 0.000 0.945 57 V CB 2.069 33.907 31.823 0.024 0.000 1.017 57 V HN 1.021 nan 8.190 nan 0.000 0.428 58 I N 2.182 122.769 120.570 0.029 0.000 3.239 58 I HA 0.862 5.031 4.170 -0.001 0.000 0.314 58 I C 0.079 176.210 176.117 0.024 0.000 1.126 58 I CA -0.527 60.787 61.300 0.023 0.000 0.973 58 I CB 2.235 40.249 38.000 0.023 0.000 1.252 58 I HN 0.782 nan 8.210 nan 0.000 0.463 59 T N -1.398 113.167 114.554 0.019 0.000 2.881 59 T HA 0.292 4.641 4.350 -0.001 0.000 0.278 59 T C 0.779 175.493 174.700 0.023 0.000 0.982 59 T CA -0.606 61.505 62.100 0.018 0.000 0.989 59 T CB 1.755 70.630 68.868 0.013 0.000 1.058 59 T HN 0.867 nan 8.240 nan 0.000 0.529 60 K N 0.319 120.731 120.400 0.021 0.000 2.097 60 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 60 K C 1.396 178.015 176.600 0.031 0.000 1.049 60 K CA 1.797 58.098 56.287 0.025 0.000 0.933 60 K CB -0.404 32.106 32.500 0.016 0.000 0.717 60 K HN 0.655 nan 8.250 nan 0.000 0.442 61 D N 0.809 121.223 120.400 0.023 0.000 2.117 61 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 61 D C 1.767 178.086 176.300 0.031 0.000 0.987 61 D CA 1.224 55.238 54.000 0.024 0.000 0.829 61 D CB 0.013 40.820 40.800 0.013 0.000 0.961 61 D HN 0.426 nan 8.370 nan 0.000 0.460 62 E N 0.939 121.154 120.200 0.025 0.000 2.077 62 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 62 E C 2.192 178.814 176.600 0.036 0.000 0.989 62 E CA 0.832 57.245 56.400 0.021 0.000 0.800 62 E CB -0.038 29.668 29.700 0.010 0.000 0.746 62 E HN 0.163 nan 8.360 nan 0.000 0.452 63 A N 1.425 124.276 122.820 0.051 0.000 1.908 63 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 63 A C 1.927 179.597 177.584 0.144 0.000 1.181 63 A CA 1.641 53.726 52.037 0.079 0.000 0.627 63 A CB -0.433 18.607 19.000 0.068 0.000 0.818 63 A HN 0.166 nan 8.150 nan 0.000 0.445 64 E N -0.737 119.546 120.200 0.137 0.000 2.150 64 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 64 E C 2.061 178.778 176.600 0.195 0.000 0.985 64 E CA 1.327 57.850 56.400 0.205 0.000 0.814 64 E CB -0.071 29.704 29.700 0.125 0.000 0.752 64 E HN 0.679 nan 8.360 nan 0.000 0.466 65 K N 0.889 121.357 120.400 0.113 0.000 2.025 65 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 65 K C 2.021 178.687 176.600 0.109 0.000 1.049 65 K CA 0.853 57.189 56.287 0.082 0.000 0.933 65 K CB -0.016 32.507 32.500 0.038 0.000 0.714 65 K HN 0.055 nan 8.250 nan 0.000 0.438 66 L N 0.184 121.466 121.223 0.099 0.000 2.046 66 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 66 L C 2.351 179.390 176.870 0.281 0.000 1.077 66 L CA 1.389 56.272 54.840 0.072 0.000 0.747 66 L CB -0.422 41.579 42.059 -0.096 0.000 0.896 66 L HN 0.278 nan 8.230 nan 0.000 0.432 67 F N 0.865 120.921 119.950 0.176 0.000 2.095 67 F HA -0.288 4.238 4.527 -0.001 0.000 0.298 67 F C 2.455 178.459 175.800 0.340 0.000 1.104 67 F CA 1.260 59.437 58.000 0.294 0.000 1.232 67 F CB 0.007 39.168 39.000 0.268 0.000 0.987 67 F HN 0.191 nan 8.300 nan 0.000 0.475 68 N N 0.580 119.412 118.700 0.219 0.000 2.120 68 N HA -0.204 4.535 4.740 -0.001 0.000 0.188 68 N C 1.684 177.274 175.510 0.133 0.000 1.024 68 N CA 1.525 54.669 53.050 0.156 0.000 0.852 68 N CB -0.621 37.912 38.487 0.077 0.000 1.003 68 N HN 0.504 nan 8.380 nan 0.000 0.424 69 Q N 0.374 120.254 119.800 0.134 0.000 2.084 69 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 69 Q C 1.118 177.194 176.000 0.128 0.000 0.978 69 Q CA 1.161 57.029 55.803 0.108 0.000 0.844 69 Q CB -0.016 28.777 28.738 0.091 0.000 0.898 69 Q HN 0.330 nan 8.270 nan 0.000 0.426 70 D N -0.214 120.313 120.400 0.211 0.000 2.117 70 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 70 D C 1.929 178.365 176.300 0.226 0.000 0.987 70 D CA 0.881 55.020 54.000 0.233 0.000 0.829 70 D CB -0.081 40.952 40.800 0.387 0.000 0.961 70 D HN 0.050 nan 8.370 nan 0.000 0.460 71 V N 0.874 120.881 119.914 0.155 0.000 2.358 71 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 71 V C 2.111 178.195 176.094 -0.017 0.000 1.047 71 V CA 1.802 64.087 62.300 -0.026 0.000 1.035 71 V CB -0.453 31.062 31.823 -0.513 0.000 0.658 71 V HN 0.106 nan 8.190 nan 0.000 0.452 72 D N 0.361 120.772 120.400 0.018 0.000 2.104 72 D HA -0.185 4.454 4.640 -0.001 0.000 0.194 72 D C 2.116 178.419 176.300 0.004 0.000 0.994 72 D CA 1.654 55.665 54.000 0.017 0.000 0.830 72 D CB -0.156 40.667 40.800 0.039 0.000 0.959 72 D HN 0.365 nan 8.370 nan 0.000 0.452 73 A N 0.560 123.392 122.820 0.020 0.000 1.883 73 A HA -0.037 4.283 4.320 -0.001 0.000 0.217 73 A C 2.433 180.006 177.584 -0.018 0.000 1.186 73 A CA 2.520 54.558 52.037 0.001 0.000 0.624 73 A CB -1.314 17.689 19.000 0.006 0.000 0.822 73 A HN 0.358 nan 8.150 nan 0.000 0.444 74 A N -0.691 122.131 122.820 0.005 0.000 1.883 74 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 74 A C 2.265 179.809 177.584 -0.065 0.000 1.186 74 A CA 1.962 53.997 52.037 -0.003 0.000 0.624 74 A CB -1.026 18.030 19.000 0.095 0.000 0.822 74 A HN 0.429 nan 8.150 nan 0.000 0.444 75 V N 0.013 119.877 119.914 -0.082 0.000 2.295 75 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 75 V C 2.665 178.656 176.094 -0.171 0.000 1.049 75 V CA 2.214 64.413 62.300 -0.167 0.000 1.024 75 V CB -0.796 30.955 31.823 -0.120 0.000 0.648 75 V HN 0.515 nan 8.190 nan 0.000 0.447 76 R N 0.035 120.478 120.500 -0.096 0.000 2.096 76 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 76 R C 2.463 178.714 176.300 -0.082 0.000 1.127 76 R CA 1.423 57.476 56.100 -0.078 0.000 0.968 76 R CB -0.847 29.428 30.300 -0.041 0.000 0.861 76 R HN 0.601 nan 8.270 nan 0.000 0.440 77 G N 1.349 110.104 108.800 -0.076 0.000 2.418 77 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 77 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 77 G C 1.473 176.321 174.900 -0.086 0.000 1.158 77 G CA 0.536 45.595 45.100 -0.067 0.000 0.771 77 G HN 0.168 nan 8.290 nan 0.000 0.545 78 I N 0.380 120.870 120.570 -0.134 0.000 2.226 78 I HA -0.116 4.053 4.170 -0.001 0.000 0.245 78 I C 2.569 178.593 176.117 -0.154 0.000 1.100 78 I CA 0.736 61.937 61.300 -0.166 0.000 1.374 78 I CB -0.141 37.666 38.000 -0.323 0.000 1.057 78 I HN 0.116 nan 8.210 nan 0.000 0.413 79 L N 0.040 121.157 121.223 -0.177 0.000 2.362 79 L HA -0.117 4.223 4.340 -0.001 0.000 0.219 79 L C 2.388 179.225 176.870 -0.054 0.000 1.134 79 L CA 0.951 55.724 54.840 -0.112 0.000 0.807 79 L CB -0.450 41.546 42.059 -0.105 0.000 0.927 79 L HN 0.206 nan 8.230 nan 0.000 0.447 80 R N -0.797 119.671 120.500 -0.053 0.000 2.254 80 R HA 0.063 4.402 4.340 -0.001 0.000 0.195 80 R C 0.720 177.006 176.300 -0.024 0.000 0.957 80 R CA -0.108 55.973 56.100 -0.032 0.000 1.024 80 R CB 0.026 30.307 30.300 -0.031 0.000 0.952 80 R HN 0.226 nan 8.270 nan 0.000 0.484 81 N N 0.908 119.591 118.700 -0.029 0.000 2.422 81 N HA 0.086 4.825 4.740 -0.001 0.000 0.264 81 N C 0.446 175.953 175.510 -0.005 0.000 1.063 81 N CA 0.076 53.116 53.050 -0.017 0.000 0.959 81 N CB 1.720 40.195 38.487 -0.021 0.000 1.087 81 N HN 0.037 nan 8.380 nan 0.000 0.483 82 A N 4.351 127.170 122.820 -0.000 0.000 1.972 82 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 82 A C 1.816 179.407 177.584 0.012 0.000 1.169 82 A CA 1.391 53.432 52.037 0.006 0.000 0.635 82 A CB 0.012 19.014 19.000 0.004 0.000 0.810 82 A HN 0.640 nan 8.150 nan 0.000 0.446 83 K N -0.376 120.031 120.400 0.011 0.000 2.186 83 K HA 0.237 4.556 4.320 -0.001 0.000 0.202 83 K C 1.642 178.256 176.600 0.024 0.000 1.052 83 K CA 0.716 57.013 56.287 0.017 0.000 0.965 83 K CB -0.286 32.224 32.500 0.017 0.000 0.746 83 K HN 0.495 nan 8.250 nan 0.000 0.457 84 L N 0.299 121.534 121.223 0.021 0.000 2.127 84 L HA 0.046 4.385 4.340 -0.001 0.000 0.203 84 L C 2.368 179.276 176.870 0.063 0.000 1.080 84 L CA 0.773 55.633 54.840 0.034 0.000 0.768 84 L CB -0.362 41.701 42.059 0.006 0.000 0.924 84 L HN 0.081 nan 8.230 nan 0.000 0.444 85 K N 0.648 121.074 120.400 0.042 0.000 2.059 85 K HA -0.208 4.111 4.320 -0.001 0.000 0.212 85 K C -0.465 176.204 176.600 0.114 0.000 1.050 85 K CA 1.910 58.239 56.287 0.070 0.000 0.927 85 K CB -0.887 31.635 32.500 0.037 0.000 0.714 85 K HN 0.175 nan 8.250 nan 0.000 0.447 86 P HA -0.125 nan 4.420 nan 0.000 0.216 86 P C 1.461 178.811 177.300 0.083 0.000 1.150 86 P CA 0.995 64.136 63.100 0.068 0.000 0.837 86 P CB 0.054 31.778 31.700 0.041 0.000 0.786 87 V N -1.357 118.615 119.914 0.096 0.000 2.283 87 V HA -0.250 3.869 4.120 -0.001 0.000 0.243 87 V C 2.361 178.543 176.094 0.146 0.000 1.039 87 V CA 1.617 63.977 62.300 0.101 0.000 1.016 87 V CB -1.519 30.357 31.823 0.088 0.000 0.650 87 V HN 0.013 nan 8.190 nan 0.000 0.449 88 Y N 1.525 121.856 120.300 0.052 0.000 2.151 88 Y HA -0.299 4.249 4.550 -0.003 0.000 0.284 88 Y C 2.361 178.293 175.900 0.053 0.000 1.166 88 Y CA 2.188 60.323 58.100 0.058 0.000 1.163 88 Y CB -0.245 38.239 38.460 0.040 0.000 0.974 88 Y HN 0.302 nan 8.280 nan 0.000 0.511 89 D N -0.822 119.679 120.400 0.168 0.000 2.178 89 D HA -0.156 4.483 4.640 -0.001 0.000 0.201 89 D C 2.370 178.675 176.300 0.009 0.000 0.980 89 D CA 1.553 55.598 54.000 0.074 0.000 0.842 89 D CB -0.384 40.478 40.800 0.104 0.000 0.948 89 D HN 0.490 nan 8.370 nan 0.000 0.472 90 S N -0.648 115.070 115.700 0.029 0.000 2.496 90 S HA 0.029 4.498 4.470 -0.001 0.000 0.224 90 S C 0.988 175.615 174.600 0.045 0.000 0.996 90 S CA -0.136 58.085 58.200 0.034 0.000 0.927 90 S CB -0.143 63.084 63.200 0.044 0.000 0.774 90 S HN 0.081 nan 8.310 nan 0.000 0.524 91 L N 3.001 124.227 121.223 0.006 0.000 2.421 91 L HA 0.370 4.709 4.340 -0.001 0.000 0.263 91 L C 0.514 177.342 176.870 -0.069 0.000 1.122 91 L CA -0.913 53.937 54.840 0.017 0.000 0.804 91 L CB 0.485 42.547 42.059 0.004 0.000 1.150 91 L HN 0.381 nan 8.230 nan 0.000 0.457 92 D N 1.154 121.521 120.400 -0.056 0.000 2.358 92 D HA 0.088 4.727 4.640 -0.001 0.000 0.244 92 D C 0.805 177.014 176.300 -0.151 0.000 1.163 92 D CA -0.140 53.803 54.000 -0.095 0.000 0.945 92 D CB 1.489 42.228 40.800 -0.101 0.000 1.152 92 D HN 0.588 nan 8.370 nan 0.000 0.451 93 A N 1.175 123.921 122.820 -0.124 0.000 1.948 93 A HA -0.157 4.162 4.320 -0.001 0.000 0.220 93 A C 2.282 179.784 177.584 -0.137 0.000 1.177 93 A CA 1.704 53.678 52.037 -0.105 0.000 0.636 93 A CB -0.833 18.149 19.000 -0.030 0.000 0.815 93 A HN 0.465 nan 8.150 nan 0.000 0.449 94 V N -0.437 119.334 119.914 -0.238 0.000 2.323 94 V HA -0.205 3.914 4.120 -0.001 0.000 0.244 94 V C 2.551 178.348 176.094 -0.495 0.000 1.041 94 V CA 2.043 64.054 62.300 -0.482 0.000 1.025 94 V CB -0.770 30.622 31.823 -0.720 0.000 0.656 94 V HN 0.520 nan 8.190 nan 0.000 0.451 95 R N -0.314 119.960 120.500 -0.377 0.000 2.152 95 R HA -0.166 4.173 4.340 -0.001 0.000 0.232 95 R C 2.382 178.577 176.300 -0.176 0.000 1.117 95 R CA 1.229 57.152 56.100 -0.295 0.000 0.981 95 R CB -0.282 29.926 30.300 -0.153 0.000 0.870 95 R HN 0.599 nan 8.270 nan 0.000 0.451 96 Q N -0.291 119.406 119.800 -0.172 0.000 2.135 96 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 96 Q C 2.208 178.210 176.000 0.003 0.000 0.981 96 Q CA 1.440 57.162 55.803 -0.135 0.000 0.856 96 Q CB -0.096 28.409 28.738 -0.387 0.000 0.902 96 Q HN 0.402 nan 8.270 nan 0.000 0.425 97 C N -0.186 119.062 119.300 -0.087 0.000 2.425 97 C HA -0.100 4.359 4.460 -0.001 0.000 0.277 97 C C 2.800 177.706 174.990 -0.140 0.000 1.280 97 C CA 0.670 59.659 59.018 -0.050 0.000 1.744 97 C CB -1.124 26.644 27.740 0.048 0.000 1.989 97 C HN 0.624 nan 8.230 nan 0.000 0.491 98 A N 0.089 122.691 122.820 -0.363 0.000 1.933 98 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 98 A C 2.031 179.433 177.584 -0.302 0.000 1.175 98 A CA 1.600 53.279 52.037 -0.597 0.000 0.628 98 A CB -0.583 17.481 19.000 -1.561 0.000 0.814 98 A HN 0.499 nan 8.150 nan 0.000 0.444 99 L N -0.070 121.139 121.223 -0.024 0.000 2.056 99 L HA -0.051 4.289 4.340 -0.001 0.000 0.207 99 L C 2.204 179.144 176.870 0.118 0.000 1.078 99 L CA 1.562 56.555 54.840 0.255 0.000 0.749 99 L CB -0.386 41.896 42.059 0.372 0.000 0.901 99 L HN 0.436 nan 8.230 nan 0.000 0.433 100 I N -0.357 120.273 120.570 0.101 0.000 2.226 100 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 100 I C 2.378 178.528 176.117 0.056 0.000 1.100 100 I CA 1.357 62.695 61.300 0.063 0.000 1.374 100 I CB -0.645 37.379 38.000 0.041 0.000 1.057 100 I HN 0.436 nan 8.210 nan 0.000 0.413 101 N N 1.466 120.178 118.700 0.019 0.000 2.061 101 N HA -0.220 4.519 4.740 -0.001 0.000 0.193 101 N C 1.960 177.532 175.510 0.103 0.000 1.030 101 N CA 1.909 54.987 53.050 0.046 0.000 0.856 101 N CB -0.134 38.375 38.487 0.038 0.000 1.023 101 N HN 0.286 nan 8.380 nan 0.000 0.424 102 M N -0.050 119.563 119.600 0.022 0.000 2.086 102 M HA -0.138 4.341 4.480 -0.001 0.000 0.261 102 M C 2.252 178.505 176.300 -0.077 0.000 1.067 102 M CA 1.142 56.368 55.300 -0.124 0.000 1.116 102 M CB -0.243 32.157 32.600 -0.334 0.000 1.348 102 M HN -0.051 nan 8.290 nan 0.000 0.407 103 V N -0.193 119.710 119.914 -0.018 0.000 2.407 103 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 103 V C 2.107 178.240 176.094 0.065 0.000 1.055 103 V CA 1.768 64.066 62.300 -0.005 0.000 1.049 103 V CB -0.784 31.036 31.823 -0.005 0.000 0.662 103 V HN 0.376 nan 8.190 nan 0.000 0.455 104 F N 0.493 120.430 119.950 -0.021 0.000 2.186 104 F HA -0.184 4.342 4.527 -0.002 0.000 0.299 104 F C 2.494 178.314 175.800 0.033 0.000 1.090 104 F CA 2.175 60.186 58.000 0.017 0.000 1.307 104 F CB -0.087 38.943 39.000 0.050 0.000 1.019 104 F HN 0.123 nan 8.300 nan 0.000 0.489 105 Q N 0.010 119.983 119.800 0.290 0.000 2.096 105 Q HA -0.124 4.215 4.340 -0.001 0.000 0.197 105 Q C 1.857 177.907 176.000 0.084 0.000 0.964 105 Q CA 1.793 57.726 55.803 0.217 0.000 0.838 105 Q CB 0.020 28.911 28.738 0.254 0.000 0.906 105 Q HN 0.615 nan 8.270 nan 0.000 0.444 106 M N -2.895 116.712 119.600 0.012 0.000 2.300 106 M HA 0.430 4.909 4.480 -0.001 0.000 0.313 106 M C 0.401 176.686 176.300 -0.026 0.000 0.988 106 M CA 0.373 55.669 55.300 -0.006 0.000 1.012 106 M CB 1.616 34.196 32.600 -0.034 0.000 1.586 106 M HN 0.069 nan 8.290 nan 0.000 0.562 107 G N 2.763 111.536 108.800 -0.046 0.000 2.712 107 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.686 107 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.686 107 G C 0.054 174.928 174.900 -0.044 0.000 1.321 107 G CA 0.069 45.138 45.100 -0.051 0.000 0.813 107 G HN 0.731 nan 8.290 nan 0.000 0.599 108 E N -0.643 119.532 120.200 -0.042 0.000 2.110 108 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 108 E C 2.237 178.826 176.600 -0.018 0.000 0.988 108 E CA 2.314 58.693 56.400 -0.035 0.000 0.804 108 E CB -0.458 29.220 29.700 -0.037 0.000 0.745 108 E HN 0.786 nan 8.360 nan 0.000 0.458 109 T N -0.504 114.042 114.554 -0.012 0.000 2.708 109 T HA -0.061 4.288 4.350 -0.001 0.000 0.266 109 T C 2.094 176.811 174.700 0.029 0.000 1.037 109 T CA 1.122 63.225 62.100 0.004 0.000 1.146 109 T CB -1.047 67.821 68.868 -0.001 0.000 0.865 109 T HN 0.357 nan 8.240 nan 0.000 0.435 110 G N 1.499 110.317 108.800 0.030 0.000 2.433 110 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.216 110 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.216 110 G C 1.705 176.678 174.900 0.122 0.000 1.186 110 G CA 1.055 46.203 45.100 0.079 0.000 0.779 110 G HN 0.458 nan 8.290 nan 0.000 0.543 111 V N 1.839 121.749 119.914 -0.007 0.000 2.287 111 V HA -0.171 3.948 4.120 -0.001 0.000 0.248 111 V C 3.338 179.464 176.094 0.054 0.000 1.053 111 V CA 1.995 64.238 62.300 -0.095 0.000 1.027 111 V CB -1.078 30.637 31.823 -0.179 0.000 0.646 111 V HN 0.477 nan 8.190 nan 0.000 0.447 112 A N 0.593 123.441 122.820 0.045 0.000 2.139 112 A HA -0.105 4.214 4.320 -0.001 0.000 0.221 112 A C 2.257 179.900 177.584 0.098 0.000 1.159 112 A CA 1.716 53.786 52.037 0.056 0.000 0.662 112 A CB -0.957 18.059 19.000 0.028 0.000 0.796 112 A HN 0.587 nan 8.150 nan 0.000 0.463 113 G N -2.028 106.864 108.800 0.153 0.000 2.650 113 G HA2 0.057 4.016 3.960 -0.001 0.000 0.214 113 G HA3 0.057 4.016 3.960 -0.001 0.000 0.214 113 G C 0.676 175.651 174.900 0.125 0.000 1.136 113 G CA 0.030 45.204 45.100 0.123 0.000 0.789 113 G HN 0.486 nan 8.290 nan 0.000 0.536 114 F N 1.969 121.900 119.950 -0.031 0.000 2.869 114 F HA 0.143 4.668 4.527 -0.003 0.000 0.298 114 F C 2.156 177.937 175.800 -0.032 0.000 1.235 114 F CA -0.390 57.592 58.000 -0.030 0.000 1.402 114 F CB -0.212 38.756 39.000 -0.053 0.000 1.142 114 F HN -0.036 nan 8.300 nan 0.000 0.529 115 T N -0.023 114.585 114.554 0.089 0.000 2.624 115 T HA -0.314 4.035 4.350 -0.001 0.000 0.266 115 T C 2.004 176.721 174.700 0.029 0.000 1.050 115 T CA 2.007 64.133 62.100 0.044 0.000 1.163 115 T CB -0.161 68.714 68.868 0.013 0.000 0.861 115 T HN 0.396 nan 8.240 nan 0.000 0.443 116 N N 0.592 119.300 118.700 0.013 0.000 2.142 116 N HA -0.021 4.718 4.740 -0.001 0.000 0.186 116 N C 2.240 177.758 175.510 0.012 0.000 1.023 116 N CA 1.073 54.123 53.050 0.001 0.000 0.852 116 N CB -0.504 37.975 38.487 -0.014 0.000 0.998 116 N HN 0.297 nan 8.380 nan 0.000 0.424 117 S N 1.392 117.125 115.700 0.055 0.000 2.368 117 S HA 0.025 4.494 4.470 -0.001 0.000 0.225 117 S C 2.179 176.770 174.600 -0.016 0.000 1.030 117 S CA 0.609 58.839 58.200 0.050 0.000 0.999 117 S CB -0.226 63.077 63.200 0.172 0.000 0.844 117 S HN 0.238 nan 8.310 nan 0.000 0.459 118 L N 1.335 122.563 121.223 0.008 0.000 2.042 118 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 118 L C 2.721 179.571 176.870 -0.033 0.000 1.076 118 L CA 1.258 56.084 54.840 -0.023 0.000 0.749 118 L CB -0.596 41.470 42.059 0.011 0.000 0.893 118 L HN 0.259 nan 8.230 nan 0.000 0.432 119 R N -0.133 120.351 120.500 -0.026 0.000 2.081 119 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 119 R C 2.210 178.466 176.300 -0.074 0.000 1.131 119 R CA 1.464 57.539 56.100 -0.041 0.000 0.960 119 R CB -0.581 29.699 30.300 -0.033 0.000 0.856 119 R HN 0.389 nan 8.270 nan 0.000 0.436 120 M N 0.782 120.335 119.600 -0.077 0.000 2.159 120 M HA -0.125 4.354 4.480 -0.001 0.000 0.263 120 M C 2.312 178.506 176.300 -0.177 0.000 1.063 120 M CA 1.531 56.761 55.300 -0.116 0.000 1.110 120 M CB -0.235 32.316 32.600 -0.082 0.000 1.374 120 M HN 0.098 nan 8.290 nan 0.000 0.411 121 L N -0.631 120.515 121.223 -0.129 0.000 2.056 121 L HA -0.221 4.118 4.340 -0.001 0.000 0.207 121 L C 2.585 179.378 176.870 -0.129 0.000 1.078 121 L CA 1.306 56.087 54.840 -0.097 0.000 0.749 121 L CB -0.661 41.356 42.059 -0.069 0.000 0.901 121 L HN 0.380 nan 8.230 nan 0.000 0.433 122 Q N -0.080 119.667 119.800 -0.089 0.000 2.135 122 Q HA -0.254 4.085 4.340 -0.001 0.000 0.204 122 Q C 2.007 177.925 176.000 -0.138 0.000 0.981 122 Q CA 1.510 57.272 55.803 -0.069 0.000 0.856 122 Q CB 0.088 28.800 28.738 -0.044 0.000 0.902 122 Q HN 0.530 nan 8.270 nan 0.000 0.425 123 Q N -0.323 119.359 119.800 -0.197 0.000 2.444 123 Q HA -0.003 4.336 4.340 -0.001 0.000 0.206 123 Q C -0.410 175.347 176.000 -0.404 0.000 0.948 123 Q CA 0.215 55.878 55.803 -0.232 0.000 0.946 123 Q CB 0.447 29.073 28.738 -0.186 0.000 1.027 123 Q HN 0.235 nan 8.270 nan 0.000 0.513 124 K N 0.146 120.131 120.400 -0.692 0.000 3.129 124 K HA -0.194 4.125 4.320 -0.001 0.000 0.273 124 K C -0.661 175.084 176.600 -1.425 0.000 1.123 124 K CA 0.589 55.983 56.287 -1.489 0.000 0.800 124 K CB -1.347 30.642 32.500 -0.851 0.000 1.238 124 K HN 0.224 nan 8.250 nan 0.000 0.492 125 R N 0.304 120.304 120.500 -0.833 0.000 3.171 125 R HA 0.115 4.454 4.340 -0.001 0.000 0.241 125 R C 0.704 176.852 176.300 -0.254 0.000 1.421 125 R CA -0.372 55.454 56.100 -0.457 0.000 1.444 125 R CB -0.251 29.900 30.300 -0.248 0.000 1.247 125 R HN 0.278 nan 8.270 nan 0.000 0.636 126 W N 0.634 121.932 121.300 -0.003 0.000 2.335 126 W HA -0.197 4.463 4.660 0.000 0.000 0.311 126 W C 1.198 177.727 176.519 0.017 0.000 1.213 126 W CA 0.559 57.911 57.345 0.012 0.000 1.274 126 W CB -0.094 29.382 29.460 0.027 0.000 1.148 126 W HN 0.362 nan 8.180 nan 0.000 0.498 127 D N 0.248 120.779 120.400 0.218 0.000 2.117 127 D HA -0.146 4.493 4.640 -0.001 0.000 0.198 127 D C 1.803 178.152 176.300 0.081 0.000 0.982 127 D CA 1.590 55.669 54.000 0.132 0.000 0.828 127 D CB -0.429 40.426 40.800 0.091 0.000 0.967 127 D HN 0.171 nan 8.370 nan 0.000 0.464 128 E N 0.613 120.838 120.200 0.042 0.000 2.051 128 E HA -0.076 4.273 4.350 -0.001 0.000 0.192 128 E C 2.045 178.660 176.600 0.024 0.000 0.991 128 E CA 1.221 57.629 56.400 0.013 0.000 0.799 128 E CB -0.288 29.398 29.700 -0.022 0.000 0.748 128 E HN 0.229 nan 8.360 nan 0.000 0.449 129 A N 1.259 124.100 122.820 0.034 0.000 1.908 129 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 129 A C 2.410 180.042 177.584 0.079 0.000 1.181 129 A CA 1.993 54.052 52.037 0.037 0.000 0.627 129 A CB -1.026 17.992 19.000 0.030 0.000 0.818 129 A HN 0.296 nan 8.150 nan 0.000 0.445 130 A N -0.639 122.251 122.820 0.118 0.000 1.892 130 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 130 A C 2.260 179.886 177.584 0.070 0.000 1.188 130 A CA 2.026 54.142 52.037 0.131 0.000 0.631 130 A CB -1.049 18.034 19.000 0.138 0.000 0.822 130 A HN 0.444 nan 8.150 nan 0.000 0.447 131 V N 1.013 120.949 119.914 0.036 0.000 2.343 131 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 131 V C 2.497 178.587 176.094 -0.007 0.000 1.051 131 V CA 2.110 64.404 62.300 -0.010 0.000 1.036 131 V CB -0.899 30.918 31.823 -0.009 0.000 0.654 131 V HN 0.748 nan 8.190 nan 0.000 0.451 132 N N 0.162 118.878 118.700 0.027 0.000 2.142 132 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 132 N C 1.898 177.470 175.510 0.103 0.000 1.023 132 N CA 1.317 54.390 53.050 0.038 0.000 0.852 132 N CB -0.049 38.459 38.487 0.034 0.000 0.998 132 N HN 0.420 nan 8.380 nan 0.000 0.424 133 L N 0.872 122.203 121.223 0.181 0.000 2.131 133 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 133 L C 2.517 179.598 176.870 0.351 0.000 1.092 133 L CA 1.172 56.249 54.840 0.394 0.000 0.759 133 L CB -0.354 41.973 42.059 0.448 0.000 0.903 133 L HN 0.173 nan 8.230 nan 0.000 0.435 134 A N -0.291 122.554 122.820 0.042 0.000 2.067 134 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 134 A C 1.317 178.765 177.584 -0.227 0.000 1.158 134 A CA 0.835 52.659 52.037 -0.356 0.000 0.661 134 A CB -0.284 18.306 19.000 -0.683 0.000 0.801 134 A HN 0.281 nan 8.150 nan 0.000 0.452 135 K N 1.681 122.052 120.400 -0.049 0.000 2.502 135 K HA 0.265 4.585 4.320 -0.001 0.000 0.244 135 K C -0.518 176.107 176.600 0.043 0.000 1.249 135 K CA 0.279 56.558 56.287 -0.013 0.000 1.193 135 K CB -0.065 32.418 32.500 -0.027 0.000 1.674 135 K HN 0.476 nan 8.250 nan 0.000 0.302 136 S N -1.223 114.560 115.700 0.139 0.000 2.570 136 S HA 0.305 4.774 4.470 -0.001 0.000 0.270 136 S C 0.501 175.253 174.600 0.254 0.000 1.149 136 S CA -1.192 57.120 58.200 0.187 0.000 0.837 136 S CB 1.908 65.339 63.200 0.384 0.000 1.124 136 S HN 0.430 nan 8.310 nan 0.000 0.465 137 R N -0.214 120.418 120.500 0.220 0.000 2.081 137 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 137 R C 1.880 178.361 176.300 0.301 0.000 1.131 137 R CA 1.958 58.184 56.100 0.209 0.000 0.960 137 R CB -0.517 29.882 30.300 0.166 0.000 0.856 137 R HN 0.809 nan 8.270 nan 0.000 0.436 138 W N 0.850 122.278 121.300 0.214 0.000 2.302 138 W HA -0.339 4.321 4.660 -0.000 0.000 0.320 138 W C 1.913 178.563 176.519 0.217 0.000 1.241 138 W CA 2.135 59.623 57.345 0.238 0.000 1.264 138 W CB -1.076 28.599 29.460 0.358 0.000 1.154 138 W HN 0.219 nan 8.180 nan 0.000 0.483 139 Y N 1.590 121.855 120.300 -0.058 0.000 2.181 139 Y HA -0.251 4.298 4.550 -0.001 0.000 0.288 139 Y C 2.176 177.977 175.900 -0.165 0.000 1.146 139 Y CA 2.773 60.681 58.100 -0.319 0.000 1.164 139 Y CB -1.007 37.368 38.460 -0.140 0.000 0.982 139 Y HN 0.047 nan 8.280 nan 0.000 0.515 140 N N -0.604 118.132 118.700 0.061 0.000 2.244 140 N HA -0.163 4.576 4.740 -0.001 0.000 0.183 140 N C 1.648 177.111 175.510 -0.078 0.000 1.016 140 N CA 1.269 54.311 53.050 -0.013 0.000 0.866 140 N CB -0.053 38.490 38.487 0.093 0.000 0.980 140 N HN 0.380 nan 8.380 nan 0.000 0.430 141 Q N -0.458 119.320 119.800 -0.036 0.000 2.123 141 Q HA 0.050 4.389 4.340 -0.001 0.000 0.196 141 Q C 0.565 176.515 176.000 -0.084 0.000 0.958 141 Q CA 1.118 56.904 55.803 -0.028 0.000 0.841 141 Q CB -0.067 28.701 28.738 0.049 0.000 0.915 141 Q HN 0.430 nan 8.270 nan 0.000 0.455 142 T N -1.743 112.719 114.554 -0.153 0.000 3.401 142 T HA 0.299 4.648 4.350 -0.001 0.000 0.341 142 T C -2.314 172.171 174.700 -0.359 0.000 1.674 142 T CA -1.637 60.355 62.100 -0.179 0.000 1.600 142 T CB 1.300 70.131 68.868 -0.061 0.000 0.974 142 T HN -0.120 nan 8.240 nan 0.000 0.672 143 P HA -0.123 nan 4.420 nan 0.000 0.215 143 P C 1.148 178.188 177.300 -0.433 0.000 1.153 143 P CA 1.244 63.960 63.100 -0.641 0.000 0.853 143 P CB 0.091 31.442 31.700 -0.582 0.000 0.788 144 N N -0.619 117.920 118.700 -0.269 0.000 2.120 144 N HA -0.130 4.609 4.740 -0.001 0.000 0.188 144 N C 2.155 177.566 175.510 -0.165 0.000 1.024 144 N CA 0.597 53.535 53.050 -0.187 0.000 0.852 144 N CB -0.304 38.102 38.487 -0.135 0.000 1.003 144 N HN 0.062 nan 8.380 nan 0.000 0.424 145 R N 1.039 121.453 120.500 -0.143 0.000 2.073 145 R HA 0.006 4.345 4.340 -0.001 0.000 0.229 145 R C 2.112 178.364 176.300 -0.079 0.000 1.120 145 R CA 1.190 57.254 56.100 -0.061 0.000 0.967 145 R CB -0.206 30.115 30.300 0.036 0.000 0.862 145 R HN 0.179 nan 8.270 nan 0.000 0.436 146 A N 1.502 124.127 122.820 -0.326 0.000 1.908 146 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 146 A C 2.020 179.496 177.584 -0.179 0.000 1.181 146 A CA 1.631 53.298 52.037 -0.617 0.000 0.627 146 A CB -0.340 17.876 19.000 -1.307 0.000 0.818 146 A HN 0.342 nan 8.150 nan 0.000 0.445 147 K N -0.668 119.661 120.400 -0.120 0.000 2.063 147 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 147 K C 2.333 178.939 176.600 0.009 0.000 1.048 147 K CA 1.536 57.829 56.287 0.010 0.000 0.928 147 K CB -0.192 32.297 32.500 -0.018 0.000 0.713 147 K HN 0.414 nan 8.250 nan 0.000 0.442 148 R N 0.341 120.809 120.500 -0.054 0.000 2.073 148 R HA -0.093 4.247 4.340 -0.001 0.000 0.234 148 R C 2.332 178.692 176.300 0.100 0.000 1.134 148 R CA 1.276 57.312 56.100 -0.107 0.000 0.952 148 R CB -0.421 29.638 30.300 -0.402 0.000 0.850 148 R HN 0.022 nan 8.270 nan 0.000 0.433 149 V N 1.383 121.414 119.914 0.195 0.000 2.307 149 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 149 V C 2.273 178.500 176.094 0.222 0.000 1.045 149 V CA 1.648 64.092 62.300 0.240 0.000 1.024 149 V CB -0.360 31.724 31.823 0.435 0.000 0.651 149 V HN 0.253 nan 8.190 nan 0.000 0.449 150 I N 0.005 120.779 120.570 0.340 0.000 2.226 150 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 150 I C 2.536 178.800 176.117 0.244 0.000 1.100 150 I CA 1.876 63.409 61.300 0.388 0.000 1.374 150 I CB -0.596 37.587 38.000 0.305 0.000 1.057 150 I HN 0.301 nan 8.210 nan 0.000 0.413 151 T N -0.107 114.529 114.554 0.137 0.000 2.788 151 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 151 T C 1.888 176.600 174.700 0.021 0.000 1.044 151 T CA 1.962 64.106 62.100 0.073 0.000 1.139 151 T CB -0.315 68.577 68.868 0.040 0.000 0.867 151 T HN 0.392 nan 8.240 nan 0.000 0.454 152 T N 1.418 115.968 114.554 -0.006 0.000 2.746 152 T HA -0.000 4.349 4.350 -0.001 0.000 0.267 152 T C 1.605 176.170 174.700 -0.225 0.000 1.039 152 T CA 1.033 63.032 62.100 -0.169 0.000 1.142 152 T CB -0.545 68.188 68.868 -0.225 0.000 0.866 152 T HN 0.390 nan 8.240 nan 0.000 0.444 153 F N 0.913 120.809 119.950 -0.090 0.000 2.171 153 F HA -0.022 4.504 4.527 -0.001 0.000 0.300 153 F C 2.816 178.489 175.800 -0.211 0.000 1.090 153 F CA 0.789 58.714 58.000 -0.125 0.000 1.293 153 F CB -0.059 38.974 39.000 0.056 0.000 1.013 153 F HN -0.036 nan 8.300 nan 0.000 0.486 154 R N 0.115 120.684 120.500 0.115 0.000 2.075 154 R HA -0.148 4.191 4.340 -0.001 0.000 0.232 154 R C 2.216 178.425 176.300 -0.152 0.000 1.126 154 R CA 2.013 58.149 56.100 0.061 0.000 0.963 154 R CB -0.368 29.998 30.300 0.109 0.000 0.858 154 R HN 0.334 nan 8.270 nan 0.000 0.435 155 T N -4.442 110.003 114.554 -0.181 0.000 3.037 155 T HA 0.184 4.533 4.350 -0.001 0.000 0.252 155 T C 1.319 175.824 174.700 -0.325 0.000 1.073 155 T CA 0.533 62.506 62.100 -0.212 0.000 1.091 155 T CB 0.589 69.387 68.868 -0.118 0.000 0.935 155 T HN 0.385 nan 8.240 nan 0.000 0.488 156 G N 1.748 110.296 108.800 -0.420 0.000 2.153 156 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.252 156 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.252 156 G C 0.246 174.905 174.900 -0.402 0.000 0.994 156 G CA 0.870 45.696 45.100 -0.456 0.000 0.698 156 G HN 1.281 nan 8.290 nan 0.000 0.521 157 T N -4.645 109.694 114.554 -0.359 0.000 2.907 157 T HA 0.590 4.939 4.350 -0.001 0.000 0.290 157 T C 0.436 174.944 174.700 -0.320 0.000 1.066 157 T CA -0.465 61.457 62.100 -0.297 0.000 1.012 157 T CB 1.404 70.206 68.868 -0.110 0.000 1.184 157 T HN 0.282 nan 8.240 nan 0.000 0.522 158 W N 0.209 121.504 121.300 -0.008 0.000 3.330 158 W HA 0.228 4.888 4.660 -0.001 0.000 0.348 158 W C 0.969 177.543 176.519 0.093 0.000 1.205 158 W CA -0.553 56.817 57.345 0.041 0.000 1.841 158 W CB 0.098 29.561 29.460 0.006 0.000 1.084 158 W HN 0.736 nan 8.180 nan 0.000 0.665 159 D N 0.970 121.496 120.400 0.210 0.000 2.172 159 D HA -0.256 4.383 4.640 -0.001 0.000 0.196 159 D C 2.198 178.579 176.300 0.134 0.000 0.999 159 D CA 1.909 55.995 54.000 0.142 0.000 0.856 159 D CB -0.692 40.148 40.800 0.067 0.000 0.934 159 D HN 0.204 nan 8.370 nan 0.000 0.453 160 A N -0.674 122.231 122.820 0.142 0.000 2.121 160 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 160 A C 1.323 178.846 177.584 -0.100 0.000 1.154 160 A CA 0.803 52.841 52.037 0.001 0.000 0.679 160 A CB -0.531 18.434 19.000 -0.058 0.000 0.795 160 A HN 0.319 nan 8.150 nan 0.000 0.458 161 Y N -1.339 119.036 120.300 0.124 0.000 2.467 161 Y HA 0.297 4.846 4.550 -0.002 0.000 0.250 161 Y C 0.528 176.459 175.900 0.053 0.000 1.155 161 Y CA -0.286 57.872 58.100 0.096 0.000 1.249 161 Y CB 0.429 38.974 38.460 0.142 0.000 1.146 161 Y HN -0.021 nan 8.280 nan 0.000 0.524 162 K N 1.318 121.825 120.400 0.178 0.000 2.234 162 K HA 0.179 4.498 4.320 -0.001 0.000 0.282 162 K C 0.283 176.915 176.600 0.054 0.000 1.039 162 K CA 0.216 56.565 56.287 0.104 0.000 0.928 162 K CB 0.060 32.623 32.500 0.104 0.000 1.039 162 K HN 0.187 nan 8.250 nan 0.000 0.470 163 N N 1.486 120.207 118.700 0.035 0.000 2.994 163 N HA -0.184 4.555 4.740 -0.001 0.000 0.246 163 N C -0.876 174.638 175.510 0.007 0.000 1.061 163 N CA 0.013 53.072 53.050 0.015 0.000 0.845 163 N CB -0.466 38.028 38.487 0.011 0.000 1.119 163 N HN 0.349 nan 8.380 nan 0.000 0.551 164 L N 0.000 121.232 121.223 0.015 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.844 54.840 0.006 0.000 0.813 164 L CB 0.000 42.069 42.059 0.016 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502