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 1pqi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGVLR NAKLKPMYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRY LQQKRWDEAA VNFAKSRWYN QTPNRAKRII DATA SEQUENCE TVFRTGTWDA 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 0.000 175.743 176.300 -0.929 0.000 1.140 1 M CA 0.000 54.767 55.300 -0.888 0.000 0.988 1 M CB 0.000 31.686 32.600 -1.524 0.000 1.302 2 N N 2.140 120.391 118.700 -0.749 0.000 3.106 2 N HA 0.462 5.198 4.740 -0.005 0.000 0.253 2 N C -0.089 175.311 175.510 -0.183 0.000 1.506 2 N CA -0.708 52.148 53.050 -0.322 0.000 0.876 2 N CB 0.209 38.666 38.487 -0.050 0.000 1.452 2 N HN 0.526 nan 8.380 nan 0.000 0.542 3 I N -0.298 120.284 120.570 0.020 0.000 2.248 3 I HA -0.073 4.093 4.170 -0.005 0.000 0.248 3 I C 1.100 177.137 176.117 -0.135 0.000 1.107 3 I CA 1.551 62.815 61.300 -0.060 0.000 1.373 3 I CB -0.500 37.406 38.000 -0.156 0.000 1.055 3 I HN 0.601 nan 8.210 nan 0.000 0.418 4 F N 0.815 120.733 119.950 -0.053 0.000 2.113 4 F HA -0.126 4.398 4.527 -0.005 0.000 0.297 4 F C 2.500 178.386 175.800 0.144 0.000 1.103 4 F CA 1.692 59.718 58.000 0.043 0.000 1.248 4 F CB -0.772 38.221 39.000 -0.012 0.000 0.999 4 F HN 0.093 nan 8.300 nan 0.000 0.475 5 E N -0.091 120.216 120.200 0.179 0.000 2.110 5 E HA -0.254 4.093 4.350 -0.005 0.000 0.193 5 E C 2.193 178.811 176.600 0.030 0.000 0.988 5 E CA 1.274 57.709 56.400 0.058 0.000 0.804 5 E CB -0.277 29.381 29.700 -0.070 0.000 0.745 5 E HN 0.423 nan 8.360 nan 0.000 0.458 6 M N 0.653 120.248 119.600 -0.009 0.000 2.067 6 M HA -0.187 4.290 4.480 -0.005 0.000 0.260 6 M C 2.127 178.487 176.300 0.100 0.000 1.069 6 M CA 1.556 56.898 55.300 0.071 0.000 1.117 6 M CB 0.002 32.642 32.600 0.067 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.270 120.985 121.223 0.053 0.000 2.141 7 L HA -0.184 4.152 4.340 -0.005 0.000 0.209 7 L C 2.620 179.457 176.870 -0.054 0.000 1.094 7 L CA 0.917 55.738 54.840 -0.032 0.000 0.763 7 L CB -0.552 41.410 42.059 -0.162 0.000 0.908 7 L HN 0.323 nan 8.230 nan 0.000 0.437 8 R N 0.808 121.314 120.500 0.011 0.000 2.096 8 R HA -0.136 4.201 4.340 -0.005 0.000 0.235 8 R C 1.970 178.228 176.300 -0.070 0.000 1.127 8 R CA 1.611 57.638 56.100 -0.122 0.000 0.968 8 R CB -0.537 29.742 30.300 -0.034 0.000 0.861 8 R HN 0.286 nan 8.270 nan 0.000 0.440 9 I N 0.353 120.917 120.570 -0.009 0.000 2.202 9 I HA -0.240 3.927 4.170 -0.005 0.000 0.242 9 I C 1.446 177.554 176.117 -0.016 0.000 1.091 9 I CA 1.590 62.885 61.300 -0.008 0.000 1.368 9 I CB -0.299 37.716 38.000 0.025 0.000 1.058 9 I HN 0.172 nan 8.210 nan 0.000 0.410 10 D N 0.389 120.798 120.400 0.015 0.000 2.178 10 D HA -0.129 4.507 4.640 -0.005 0.000 0.202 10 D C 2.010 178.326 176.300 0.026 0.000 0.974 10 D CA 1.069 55.085 54.000 0.027 0.000 0.841 10 D CB -0.036 40.813 40.800 0.083 0.000 0.953 10 D HN 0.375 nan 8.370 nan 0.000 0.478 11 E N -0.111 120.091 120.200 0.003 0.000 2.389 11 E HA 0.231 4.578 4.350 -0.005 0.000 0.199 11 E C 1.392 177.985 176.600 -0.012 0.000 0.978 11 E CA 0.447 56.873 56.400 0.043 0.000 0.912 11 E CB 0.901 30.640 29.700 0.065 0.000 0.907 11 E HN 0.177 nan 8.360 nan 0.000 0.494 12 G N 1.719 110.477 108.800 -0.069 0.000 2.693 12 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.226 12 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.226 12 G C -0.894 173.945 174.900 -0.102 0.000 1.354 12 G CA -0.102 44.941 45.100 -0.094 0.000 0.873 12 G HN 0.201 nan 8.290 nan 0.000 0.562 13 L N -0.526 120.639 121.223 -0.097 0.000 2.528 13 L HA 0.864 5.201 4.340 -0.005 0.000 0.267 13 L C -0.352 176.487 176.870 -0.052 0.000 0.961 13 L CA -0.522 54.282 54.840 -0.060 0.000 0.866 13 L CB 1.874 43.896 42.059 -0.061 0.000 1.248 13 L HN 0.827 nan 8.230 nan 0.000 0.404 14 R N 4.835 125.344 120.500 0.014 0.000 2.532 14 R HA 0.512 4.849 4.340 -0.005 0.000 0.297 14 R C 0.193 176.581 176.300 0.146 0.000 0.984 14 R CA -0.619 55.502 56.100 0.034 0.000 0.884 14 R CB 1.817 32.059 30.300 -0.096 0.000 1.182 14 R HN 0.735 nan 8.270 nan 0.000 0.442 15 L N 1.796 123.075 121.223 0.094 0.000 2.558 15 L HA 0.124 4.461 4.340 -0.005 0.000 0.225 15 L C 0.558 177.488 176.870 0.100 0.000 1.128 15 L CA 0.551 55.444 54.840 0.088 0.000 0.868 15 L CB -0.262 41.827 42.059 0.051 0.000 1.006 15 L HN 0.379 nan 8.230 nan 0.000 0.454 16 K N 0.496 120.976 120.400 0.133 0.000 2.328 16 K HA 0.442 4.759 4.320 -0.005 0.000 0.246 16 K C -0.329 176.385 176.600 0.191 0.000 0.955 16 K CA -0.622 55.738 56.287 0.122 0.000 0.817 16 K CB 1.532 34.089 32.500 0.095 0.000 1.208 16 K HN -0.128 nan 8.250 nan 0.000 0.432 17 I N 4.458 125.105 120.570 0.128 0.000 2.845 17 I HA -0.006 4.161 4.170 -0.005 0.000 0.296 17 I C -0.243 176.009 176.117 0.226 0.000 1.216 17 I CA 0.518 61.887 61.300 0.115 0.000 1.438 17 I CB -0.236 37.781 38.000 0.028 0.000 1.342 17 I HN 0.711 nan 8.210 nan 0.000 0.577 18 Y N 4.307 124.707 120.300 0.166 0.000 2.715 18 Y HA 0.689 5.236 4.550 -0.005 0.000 0.331 18 Y C -1.195 174.813 175.900 0.179 0.000 1.197 18 Y CA -1.604 56.588 58.100 0.153 0.000 1.079 18 Y CB 0.942 39.456 38.460 0.090 0.000 1.298 18 Y HN 0.245 nan 8.280 nan 0.000 0.477 19 K N 1.724 122.291 120.400 0.279 0.000 2.182 19 K HA 0.264 4.581 4.320 -0.005 0.000 0.262 19 K C -1.003 175.716 176.600 0.199 0.000 0.957 19 K CA -0.871 55.450 56.287 0.056 0.000 0.842 19 K CB 1.219 33.674 32.500 -0.075 0.000 1.099 19 K HN 0.801 nan 8.250 nan 0.000 0.438 20 D N 0.253 120.704 120.400 0.084 0.000 2.376 20 D HA -0.074 4.563 4.640 -0.005 0.000 0.268 20 D C 1.154 177.506 176.300 0.086 0.000 1.252 20 D CA -0.167 53.942 54.000 0.181 0.000 1.041 20 D CB -0.127 40.768 40.800 0.158 0.000 1.109 20 D HN 0.560 nan 8.370 nan 0.000 0.552 21 T N -3.307 111.302 114.554 0.093 0.000 2.929 21 T HA -0.131 4.215 4.350 -0.005 0.000 0.271 21 T C 1.046 175.723 174.700 -0.039 0.000 1.085 21 T CA 0.864 62.983 62.100 0.033 0.000 1.125 21 T CB -0.262 68.639 68.868 0.055 0.000 0.874 21 T HN 0.379 nan 8.240 nan 0.000 0.494 22 E N 0.847 120.996 120.200 -0.085 0.000 2.479 22 E HA 0.253 4.599 4.350 -0.005 0.000 0.193 22 E C 1.657 177.909 176.600 -0.579 0.000 1.049 22 E CA 0.556 56.792 56.400 -0.273 0.000 0.870 22 E CB 0.128 29.695 29.700 -0.222 0.000 0.944 22 E HN 0.747 nan 8.360 nan 0.000 0.492 23 G N 0.981 109.541 108.800 -0.400 0.000 2.175 23 G HA2 -0.280 3.676 3.960 -0.005 0.000 0.244 23 G HA3 -0.280 3.676 3.960 -0.005 0.000 0.244 23 G C -0.028 174.561 174.900 -0.518 0.000 0.982 23 G CA -0.062 44.779 45.100 -0.433 0.000 0.641 23 G HN 0.298 nan 8.290 nan 0.000 0.527 24 Y N -0.185 120.005 120.300 -0.184 0.000 2.299 24 Y HA 0.553 5.100 4.550 -0.005 0.000 0.326 24 Y C 1.037 176.786 175.900 -0.252 0.000 1.164 24 Y CA -1.291 56.667 58.100 -0.238 0.000 1.234 24 Y CB 0.650 39.039 38.460 -0.117 0.000 1.219 24 Y HN 0.177 nan 8.280 nan 0.000 0.497 25 Y N 1.870 122.241 120.300 0.118 0.000 2.620 25 Y HA 0.128 4.675 4.550 -0.005 0.000 0.330 25 Y C 0.520 176.347 175.900 -0.121 0.000 1.186 25 Y CA 0.383 58.466 58.100 -0.028 0.000 1.467 25 Y CB 0.392 38.847 38.460 -0.009 0.000 1.262 25 Y HN 0.544 nan 8.280 nan 0.000 0.550 26 T N 4.453 118.918 114.554 -0.147 0.000 2.843 26 T HA 0.671 5.018 4.350 -0.005 0.000 0.302 26 T C -1.337 173.064 174.700 -0.499 0.000 1.232 26 T CA -0.726 61.153 62.100 -0.369 0.000 1.009 26 T CB 2.143 70.652 68.868 -0.598 0.000 1.254 26 T HN 0.531 nan 8.240 nan 0.000 0.504 27 I N -0.547 119.902 120.570 -0.203 0.000 3.181 27 I HA 0.590 4.757 4.170 -0.005 0.000 0.311 27 I C 0.639 176.894 176.117 0.230 0.000 1.287 27 I CA 0.429 61.756 61.300 0.044 0.000 0.958 27 I CB 1.618 39.671 38.000 0.088 0.000 1.294 27 I HN 0.930 nan 8.210 nan 0.000 0.467 28 G N 4.111 113.073 108.800 0.269 0.000 2.591 28 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.298 28 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.298 28 G C -0.006 175.017 174.900 0.204 0.000 1.195 28 G CA 0.434 45.652 45.100 0.198 0.000 0.989 28 G HN 0.771 nan 8.290 nan 0.000 0.551 29 I N 2.731 123.374 120.570 0.121 0.000 2.325 29 I HA 0.467 4.634 4.170 -0.005 0.000 0.285 29 I C 1.424 177.690 176.117 0.248 0.000 1.128 29 I CA 0.727 62.016 61.300 -0.018 0.000 1.261 29 I CB 0.149 37.788 38.000 -0.601 0.000 1.529 29 I HN 1.713 nan 8.210 nan 0.000 0.557 30 G N 2.856 111.869 108.800 0.354 0.000 2.249 30 G HA2 -0.344 3.612 3.960 -0.005 0.000 0.273 30 G HA3 -0.344 3.612 3.960 -0.005 0.000 0.273 30 G C 0.123 175.198 174.900 0.292 0.000 1.036 30 G CA 0.086 45.435 45.100 0.416 0.000 0.824 30 G HN 0.759 nan 8.290 nan 0.000 0.504 31 H N -0.395 118.760 119.070 0.142 0.000 2.761 31 H HA 0.537 5.090 4.556 -0.005 0.000 0.284 31 H C 0.600 175.907 175.328 -0.034 0.000 1.105 31 H CA -0.942 55.126 56.048 0.032 0.000 1.352 31 H CB 0.489 30.295 29.762 0.074 0.000 1.423 31 H HN 0.329 nan 8.280 nan 0.000 0.464 32 L N 5.745 126.705 121.223 -0.437 0.000 2.462 32 L HA 0.057 4.394 4.340 -0.005 0.000 0.272 32 L C -0.161 176.474 176.870 -0.393 0.000 1.166 32 L CA 0.535 55.179 54.840 -0.327 0.000 0.880 32 L CB 0.203 42.098 42.059 -0.272 0.000 1.142 32 L HN 0.884 nan 8.230 nan 0.000 0.473 33 L N 3.143 124.274 121.223 -0.155 0.000 2.286 33 L HA 0.265 4.602 4.340 -0.005 0.000 0.203 33 L C 0.775 177.608 176.870 -0.062 0.000 1.068 33 L CA 0.726 55.527 54.840 -0.065 0.000 0.811 33 L CB 0.005 42.085 42.059 0.035 0.000 0.989 33 L HN 0.815 nan 8.230 nan 0.000 0.467 34 T N -1.917 112.607 114.554 -0.049 0.000 2.831 34 T HA 0.154 4.501 4.350 -0.005 0.000 0.333 34 T C -0.610 174.010 174.700 -0.133 0.000 1.684 34 T CA -0.654 61.401 62.100 -0.074 0.000 1.049 34 T CB 1.276 70.151 68.868 0.011 0.000 1.518 34 T HN -0.012 nan 8.240 nan 0.000 0.491 35 K N 1.053 121.286 120.400 -0.279 0.000 2.404 35 K HA 0.202 4.519 4.320 -0.005 0.000 0.194 35 K C 0.883 177.472 176.600 -0.017 0.000 1.023 35 K CA -0.070 55.906 56.287 -0.517 0.000 1.094 35 K CB 0.333 32.345 32.500 -0.814 0.000 0.841 35 K HN 0.452 nan 8.250 nan 0.000 0.523 36 S N 1.923 117.654 115.700 0.052 0.000 2.564 36 S HA 0.097 4.563 4.470 -0.005 0.000 0.278 36 S C -1.611 173.129 174.600 0.233 0.000 1.333 36 S CA -1.409 56.864 58.200 0.122 0.000 1.048 36 S CB 0.756 64.009 63.200 0.089 0.000 0.900 36 S HN -0.038 nan 8.310 nan 0.000 0.505 37 P HA 0.023 nan 4.420 nan 0.000 0.226 37 P C 0.309 177.798 177.300 0.316 0.000 1.153 37 P CA 0.370 63.590 63.100 0.200 0.000 0.777 37 P CB -0.125 31.645 31.700 0.117 0.000 0.794 38 S N 0.339 116.180 115.700 0.234 0.000 2.455 38 S HA 0.126 4.593 4.470 -0.005 0.000 0.278 38 S C 1.133 175.751 174.600 0.030 0.000 1.216 38 S CA -0.689 57.596 58.200 0.142 0.000 1.055 38 S CB -0.200 63.038 63.200 0.064 0.000 0.939 38 S HN -0.145 nan 8.310 nan 0.000 0.494 39 L N 6.260 127.418 121.223 -0.109 0.000 2.131 39 L HA -0.016 4.321 4.340 -0.005 0.000 0.210 39 L C 1.649 178.351 176.870 -0.279 0.000 1.092 39 L CA 1.940 56.493 54.840 -0.479 0.000 0.759 39 L CB -0.993 40.850 42.059 -0.361 0.000 0.903 39 L HN 0.761 nan 8.230 nan 0.000 0.435 40 N N -0.458 118.166 118.700 -0.127 0.000 2.142 40 N HA -0.118 4.618 4.740 -0.005 0.000 0.186 40 N C 1.897 177.365 175.510 -0.071 0.000 1.023 40 N CA 1.391 54.391 53.050 -0.083 0.000 0.852 40 N CB -0.327 38.135 38.487 -0.042 0.000 0.998 40 N HN 0.500 nan 8.380 nan 0.000 0.424 41 A N 0.958 123.749 122.820 -0.049 0.000 1.883 41 A HA -0.061 4.256 4.320 -0.005 0.000 0.217 41 A C 2.295 179.855 177.584 -0.040 0.000 1.186 41 A CA 1.836 53.858 52.037 -0.024 0.000 0.624 41 A CB -1.119 17.888 19.000 0.012 0.000 0.822 41 A HN 0.338 nan 8.150 nan 0.000 0.444 42 A N -0.558 122.211 122.820 -0.085 0.000 1.908 42 A HA -0.189 4.128 4.320 -0.005 0.000 0.218 42 A C 2.100 179.629 177.584 -0.092 0.000 1.181 42 A CA 2.215 54.195 52.037 -0.095 0.000 0.627 42 A CB -0.412 18.423 19.000 -0.276 0.000 0.818 42 A HN 0.482 nan 8.150 nan 0.000 0.445 43 K N -0.293 120.034 120.400 -0.122 0.000 2.148 43 K HA -0.081 4.236 4.320 -0.005 0.000 0.204 43 K C 2.412 178.988 176.600 -0.040 0.000 1.050 43 K CA 1.241 57.481 56.287 -0.078 0.000 0.942 43 K CB -0.191 32.260 32.500 -0.083 0.000 0.724 43 K HN 0.499 nan 8.250 nan 0.000 0.446 44 S N 0.605 116.283 115.700 -0.036 0.000 2.368 44 S HA -0.157 4.310 4.470 -0.005 0.000 0.225 44 S C 1.689 176.285 174.600 -0.006 0.000 1.030 44 S CA 1.134 59.323 58.200 -0.018 0.000 0.999 44 S CB -0.191 62.999 63.200 -0.015 0.000 0.844 44 S HN 0.215 nan 8.310 nan 0.000 0.459 45 E N 0.946 121.144 120.200 -0.003 0.000 2.077 45 E HA -0.118 4.228 4.350 -0.005 0.000 0.193 45 E C 2.098 178.717 176.600 0.032 0.000 0.989 45 E CA 1.066 57.476 56.400 0.016 0.000 0.800 45 E CB -0.708 29.004 29.700 0.020 0.000 0.746 45 E HN 0.521 nan 8.360 nan 0.000 0.452 46 L N 2.037 123.273 121.223 0.022 0.000 2.012 46 L HA -0.192 4.145 4.340 -0.005 0.000 0.210 46 L C 1.588 178.465 176.870 0.013 0.000 1.073 46 L CA 1.996 56.852 54.840 0.027 0.000 0.748 46 L CB -0.571 41.497 42.059 0.014 0.000 0.891 46 L HN -0.079 nan 8.230 nan 0.000 0.431 47 D N -0.299 120.104 120.400 0.004 0.000 2.123 47 D HA -0.243 4.394 4.640 -0.005 0.000 0.196 47 D C 2.121 178.423 176.300 0.003 0.000 0.992 47 D CA 1.620 55.620 54.000 0.001 0.000 0.833 47 D CB -0.149 40.649 40.800 -0.004 0.000 0.954 47 D HN 0.475 nan 8.370 nan 0.000 0.455 48 K N 0.801 121.205 120.400 0.007 0.000 2.097 48 K HA -0.070 4.247 4.320 -0.005 0.000 0.206 48 K C 2.005 178.612 176.600 0.012 0.000 1.049 48 K CA 1.286 57.579 56.287 0.010 0.000 0.933 48 K CB -0.033 32.474 32.500 0.011 0.000 0.717 48 K HN 0.016 nan 8.250 nan 0.000 0.442 49 A N 1.342 124.173 122.820 0.019 0.000 1.902 49 A HA -0.103 4.214 4.320 -0.005 0.000 0.217 49 A C 2.010 179.583 177.584 -0.018 0.000 1.181 49 A CA 1.333 53.376 52.037 0.010 0.000 0.623 49 A CB -0.359 18.651 19.000 0.016 0.000 0.818 49 A HN 0.335 nan 8.150 nan 0.000 0.443 50 I N -1.622 118.939 120.570 -0.015 0.000 2.852 50 I HA 0.096 4.263 4.170 -0.005 0.000 0.264 50 I C 1.827 177.940 176.117 -0.006 0.000 1.179 50 I CA 1.413 62.703 61.300 -0.015 0.000 1.480 50 I CB -1.437 36.557 38.000 -0.010 0.000 1.111 50 I HN 0.546 nan 8.210 nan 0.000 0.441 51 G N 2.605 111.404 108.800 -0.002 0.000 2.130 51 G HA2 -0.237 3.719 3.960 -0.005 0.000 0.216 51 G HA3 -0.237 3.719 3.960 -0.005 0.000 0.216 51 G C 0.331 175.231 174.900 -0.000 0.000 0.999 51 G CA 0.344 45.444 45.100 -0.000 0.000 0.686 51 G HN 0.591 nan 8.290 nan 0.000 0.515 52 R N -1.982 118.518 120.500 -0.000 0.000 2.733 52 R HA 0.593 4.929 4.340 -0.005 0.000 0.272 52 R C -1.192 175.108 176.300 -0.001 0.000 1.029 52 R CA -1.107 54.993 56.100 -0.000 0.000 0.888 52 R CB 0.313 30.613 30.300 0.000 0.000 1.251 52 R HN 0.013 nan 8.270 nan 0.000 0.464 53 N N 1.065 119.764 118.700 -0.001 0.000 2.482 53 N HA 0.045 4.782 4.740 -0.005 0.000 0.242 53 N C 0.183 175.692 175.510 -0.002 0.000 1.100 53 N CA 0.185 53.233 53.050 -0.003 0.000 0.946 53 N CB 1.288 39.773 38.487 -0.003 0.000 1.227 53 N HN 0.714 nan 8.380 nan 0.000 0.508 54 T N -0.102 114.450 114.554 -0.003 0.000 3.037 54 T HA 0.062 4.409 4.350 -0.005 0.000 0.251 54 T C 0.697 175.396 174.700 -0.002 0.000 1.079 54 T CA -0.084 62.015 62.100 -0.001 0.000 1.067 54 T CB -0.070 68.799 68.868 0.002 0.000 0.948 54 T HN 0.453 nan 8.240 nan 0.000 0.496 55 N N 0.983 119.678 118.700 -0.008 0.000 2.754 55 N HA -0.142 4.595 4.740 -0.005 0.000 0.248 55 N C 0.926 176.430 175.510 -0.008 0.000 1.093 55 N CA 1.305 54.349 53.050 -0.010 0.000 0.699 55 N CB -1.591 36.891 38.487 -0.008 0.000 1.016 55 N HN 1.050 nan 8.380 nan 0.000 0.552 56 G N -2.688 106.106 108.800 -0.011 0.000 2.166 56 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.260 56 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.260 56 G C -0.041 174.870 174.900 0.018 0.000 0.986 56 G CA 0.593 45.690 45.100 -0.005 0.000 0.683 56 G HN 0.809 nan 8.290 nan 0.000 0.527 57 V N 1.420 121.345 119.914 0.019 0.000 2.709 57 V HA 0.789 4.906 4.120 -0.005 0.000 0.308 57 V C 0.402 176.512 176.094 0.026 0.000 1.062 57 V CA -0.472 61.846 62.300 0.029 0.000 0.901 57 V CB 2.029 33.867 31.823 0.025 0.000 1.003 57 V HN 0.725 nan 8.190 nan 0.000 0.425 58 I N 0.604 121.194 120.570 0.034 0.000 3.002 58 I HA 0.866 5.033 4.170 -0.005 0.000 0.310 58 I C 0.254 176.388 176.117 0.029 0.000 1.087 58 I CA -0.604 60.713 61.300 0.028 0.000 1.017 58 I CB 2.546 40.563 38.000 0.029 0.000 1.226 58 I HN 0.679 nan 8.210 nan 0.000 0.443 59 T N -0.528 114.040 114.554 0.023 0.000 2.847 59 T HA 0.266 4.613 4.350 -0.005 0.000 0.279 59 T C 0.780 175.497 174.700 0.028 0.000 0.984 59 T CA -0.342 61.771 62.100 0.022 0.000 0.988 59 T CB 1.658 70.536 68.868 0.017 0.000 1.040 59 T HN 0.928 nan 8.240 nan 0.000 0.528 60 K N 0.086 120.501 120.400 0.025 0.000 2.097 60 K HA -0.138 4.179 4.320 -0.005 0.000 0.205 60 K C 1.524 178.147 176.600 0.038 0.000 1.050 60 K CA 1.540 57.844 56.287 0.029 0.000 0.938 60 K CB -0.319 32.193 32.500 0.021 0.000 0.718 60 K HN 0.613 nan 8.250 nan 0.000 0.442 61 D N 0.894 121.312 120.400 0.030 0.000 2.117 61 D HA -0.147 4.490 4.640 -0.005 0.000 0.197 61 D C 1.648 177.971 176.300 0.039 0.000 0.987 61 D CA 1.244 55.263 54.000 0.032 0.000 0.829 61 D CB 0.005 40.817 40.800 0.020 0.000 0.961 61 D HN 0.340 nan 8.370 nan 0.000 0.460 62 E N 0.217 120.436 120.200 0.031 0.000 2.077 62 E HA -0.150 4.197 4.350 -0.005 0.000 0.193 62 E C 2.087 178.711 176.600 0.040 0.000 0.989 62 E CA 1.039 57.454 56.400 0.026 0.000 0.800 62 E CB -0.078 29.631 29.700 0.016 0.000 0.746 62 E HN 0.212 nan 8.360 nan 0.000 0.452 63 A N 1.379 124.232 122.820 0.054 0.000 1.883 63 A HA -0.268 4.049 4.320 -0.005 0.000 0.217 63 A C 1.926 179.595 177.584 0.142 0.000 1.186 63 A CA 1.688 53.772 52.037 0.079 0.000 0.624 63 A CB -0.476 18.566 19.000 0.070 0.000 0.822 63 A HN 0.182 nan 8.150 nan 0.000 0.444 64 E N -0.670 119.618 120.200 0.146 0.000 2.150 64 E HA -0.183 4.164 4.350 -0.005 0.000 0.193 64 E C 2.058 178.792 176.600 0.223 0.000 0.985 64 E CA 1.218 57.761 56.400 0.239 0.000 0.814 64 E CB -0.092 29.704 29.700 0.160 0.000 0.752 64 E HN 0.681 nan 8.360 nan 0.000 0.466 65 K N 1.064 121.539 120.400 0.124 0.000 2.026 65 K HA -0.141 4.176 4.320 -0.005 0.000 0.208 65 K C 2.077 178.736 176.600 0.099 0.000 1.048 65 K CA 0.958 57.298 56.287 0.089 0.000 0.929 65 K CB -0.030 32.495 32.500 0.042 0.000 0.713 65 K HN 0.072 nan 8.250 nan 0.000 0.439 66 L N 0.187 121.449 121.223 0.066 0.000 2.083 66 L HA -0.166 4.170 4.340 -0.005 0.000 0.209 66 L C 2.412 179.408 176.870 0.210 0.000 1.083 66 L CA 1.300 56.139 54.840 -0.001 0.000 0.752 66 L CB -0.489 41.428 42.059 -0.236 0.000 0.899 66 L HN 0.259 nan 8.230 nan 0.000 0.433 67 F N 1.028 121.066 119.950 0.147 0.000 2.102 67 F HA -0.283 4.241 4.527 -0.005 0.000 0.298 67 F C 2.348 178.339 175.800 0.318 0.000 1.105 67 F CA 1.789 59.959 58.000 0.284 0.000 1.239 67 F CB -0.037 39.124 39.000 0.268 0.000 0.991 67 F HN 0.102 nan 8.300 nan 0.000 0.474 68 N N -0.036 118.804 118.700 0.233 0.000 2.069 68 N HA -0.263 4.473 4.740 -0.005 0.000 0.191 68 N C 1.788 177.374 175.510 0.127 0.000 1.031 68 N CA 1.943 55.105 53.050 0.187 0.000 0.852 68 N CB -0.152 38.416 38.487 0.134 0.000 1.018 68 N HN 0.414 nan 8.380 nan 0.000 0.423 69 Q N -0.131 119.739 119.800 0.118 0.000 2.061 69 Q HA -0.175 4.161 4.340 -0.005 0.000 0.204 69 Q C 1.218 177.278 176.000 0.099 0.000 0.984 69 Q CA 1.526 57.383 55.803 0.090 0.000 0.846 69 Q CB -0.033 28.747 28.738 0.069 0.000 0.902 69 Q HN 0.458 nan 8.270 nan 0.000 0.421 70 D N -0.295 120.202 120.400 0.161 0.000 2.117 70 D HA -0.120 4.517 4.640 -0.005 0.000 0.197 70 D C 1.951 178.347 176.300 0.160 0.000 0.987 70 D CA 0.906 55.004 54.000 0.164 0.000 0.829 70 D CB -0.142 40.815 40.800 0.261 0.000 0.961 70 D HN 0.057 nan 8.370 nan 0.000 0.460 71 V N 0.943 120.913 119.914 0.093 0.000 2.307 71 V HA -0.216 3.901 4.120 -0.005 0.000 0.245 71 V C 2.126 178.187 176.094 -0.056 0.000 1.045 71 V CA 1.720 63.963 62.300 -0.094 0.000 1.024 71 V CB -0.450 30.970 31.823 -0.671 0.000 0.651 71 V HN 0.079 nan 8.190 nan 0.000 0.449 72 D N 0.472 120.868 120.400 -0.007 0.000 2.104 72 D HA -0.183 4.453 4.640 -0.005 0.000 0.194 72 D C 2.139 178.446 176.300 0.012 0.000 0.994 72 D CA 1.767 55.780 54.000 0.022 0.000 0.830 72 D CB -0.201 40.630 40.800 0.053 0.000 0.959 72 D HN 0.359 nan 8.370 nan 0.000 0.452 73 A N 0.437 123.268 122.820 0.019 0.000 1.940 73 A HA -0.017 4.300 4.320 -0.005 0.000 0.219 73 A C 2.375 179.953 177.584 -0.011 0.000 1.176 73 A CA 2.442 54.482 52.037 0.005 0.000 0.631 73 A CB -1.075 17.930 19.000 0.009 0.000 0.814 73 A HN 0.329 nan 8.150 nan 0.000 0.446 74 A N -0.479 122.342 122.820 0.003 0.000 1.865 74 A HA -0.051 4.266 4.320 -0.005 0.000 0.217 74 A C 2.257 179.809 177.584 -0.054 0.000 1.191 74 A CA 1.984 54.018 52.037 -0.005 0.000 0.623 74 A CB -1.099 17.943 19.000 0.070 0.000 0.826 74 A HN 0.432 nan 8.150 nan 0.000 0.444 75 V N -0.056 119.827 119.914 -0.051 0.000 2.255 75 V HA -0.303 3.814 4.120 -0.005 0.000 0.247 75 V C 2.638 178.679 176.094 -0.088 0.000 1.051 75 V CA 2.392 64.643 62.300 -0.081 0.000 1.018 75 V CB -0.892 30.920 31.823 -0.018 0.000 0.641 75 V HN 0.533 nan 8.190 nan 0.000 0.445 76 R N 0.096 120.570 120.500 -0.043 0.000 2.105 76 R HA -0.129 4.208 4.340 -0.005 0.000 0.239 76 R C 2.437 178.707 176.300 -0.050 0.000 1.135 76 R CA 1.516 57.596 56.100 -0.033 0.000 0.967 76 R CB -0.823 29.470 30.300 -0.012 0.000 0.861 76 R HN 0.622 nan 8.270 nan 0.000 0.442 77 G N 0.208 108.973 108.800 -0.058 0.000 2.414 77 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.215 77 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.215 77 G C 1.450 176.297 174.900 -0.090 0.000 1.188 77 G CA 0.643 45.707 45.100 -0.060 0.000 0.783 77 G HN 0.129 nan 8.290 nan 0.000 0.537 78 V N 1.144 120.969 119.914 -0.147 0.000 2.324 78 V HA -0.163 3.954 4.120 -0.005 0.000 0.250 78 V C 2.861 178.838 176.094 -0.195 0.000 1.060 78 V CA 1.482 63.651 62.300 -0.218 0.000 1.042 78 V CB -0.413 31.141 31.823 -0.449 0.000 0.650 78 V HN 0.344 nan 8.190 nan 0.000 0.450 79 L N 0.163 121.280 121.223 -0.177 0.000 2.450 79 L HA -0.113 4.223 4.340 -0.005 0.000 0.224 79 L C 2.078 178.927 176.870 -0.036 0.000 1.149 79 L CA 1.319 56.108 54.840 -0.084 0.000 0.816 79 L CB -0.314 41.723 42.059 -0.037 0.000 0.932 79 L HN 0.524 nan 8.230 nan 0.000 0.449 80 R N -1.937 118.537 120.500 -0.044 0.000 2.629 80 R HA 0.175 4.512 4.340 -0.005 0.000 0.408 80 R C 0.251 176.537 176.300 -0.024 0.000 1.057 80 R CA -0.299 55.787 56.100 -0.023 0.000 1.119 80 R CB -0.133 30.157 30.300 -0.017 0.000 1.403 80 R HN -0.015 nan 8.270 nan 0.000 0.576 81 N N 0.973 119.653 118.700 -0.034 0.000 2.419 81 N HA 0.234 4.971 4.740 -0.005 0.000 0.277 81 N C 0.329 175.832 175.510 -0.013 0.000 1.006 81 N CA 0.032 53.066 53.050 -0.027 0.000 0.923 81 N CB 2.019 40.483 38.487 -0.038 0.000 1.140 81 N HN 0.231 nan 8.380 nan 0.000 0.488 82 A N 4.099 126.915 122.820 -0.007 0.000 1.968 82 A HA -0.049 4.268 4.320 -0.005 0.000 0.217 82 A C 1.785 179.371 177.584 0.003 0.000 1.169 82 A CA 1.063 53.100 52.037 -0.000 0.000 0.638 82 A CB -0.056 18.942 19.000 -0.002 0.000 0.812 82 A HN 0.577 nan 8.150 nan 0.000 0.446 83 K N -0.267 120.133 120.400 -0.000 0.000 2.288 83 K HA 0.122 4.439 4.320 -0.005 0.000 0.201 83 K C 1.453 178.061 176.600 0.014 0.000 1.048 83 K CA 0.944 57.233 56.287 0.003 0.000 0.956 83 K CB -0.321 32.180 32.500 0.002 0.000 0.746 83 K HN 0.583 nan 8.250 nan 0.000 0.461 84 L N -0.915 120.316 121.223 0.013 0.000 2.500 84 L HA 0.186 4.523 4.340 -0.005 0.000 0.219 84 L C 2.158 179.065 176.870 0.061 0.000 1.057 84 L CA -0.004 54.854 54.840 0.029 0.000 0.854 84 L CB -0.187 41.868 42.059 -0.006 0.000 1.078 84 L HN -0.028 nan 8.230 nan 0.000 0.480 85 K N 1.300 121.724 120.400 0.041 0.000 2.020 85 K HA -0.182 4.134 4.320 -0.005 0.000 0.212 85 K C -0.590 176.092 176.600 0.137 0.000 1.050 85 K CA 2.002 58.340 56.287 0.084 0.000 0.929 85 K CB -0.760 31.770 32.500 0.050 0.000 0.714 85 K HN 0.127 nan 8.250 nan 0.000 0.443 86 P HA -0.226 nan 4.420 nan 0.000 0.215 86 P C 1.484 178.840 177.300 0.094 0.000 1.157 86 P CA 1.297 64.442 63.100 0.075 0.000 0.868 86 P CB -0.200 31.524 31.700 0.040 0.000 0.788 87 M N -1.462 118.198 119.600 0.100 0.000 2.117 87 M HA -0.202 4.275 4.480 -0.005 0.000 0.262 87 M C 2.125 178.531 176.300 0.176 0.000 1.065 87 M CA 1.954 57.320 55.300 0.110 0.000 1.114 87 M CB -1.396 31.255 32.600 0.085 0.000 1.361 87 M HN -0.071 nan 8.290 nan 0.000 0.408 88 Y N 1.352 121.685 120.300 0.056 0.000 2.200 88 Y HA -0.236 4.310 4.550 -0.007 0.000 0.290 88 Y C 1.739 177.676 175.900 0.062 0.000 1.137 88 Y CA 1.951 60.092 58.100 0.068 0.000 1.163 88 Y CB -0.164 38.329 38.460 0.054 0.000 0.988 88 Y HN 0.312 nan 8.280 nan 0.000 0.518 89 D N -0.636 119.873 120.400 0.182 0.000 2.218 89 D HA -0.173 4.464 4.640 -0.005 0.000 0.204 89 D C 2.339 178.642 176.300 0.005 0.000 0.976 89 D CA 1.514 55.551 54.000 0.063 0.000 0.853 89 D CB -0.367 40.491 40.800 0.096 0.000 0.939 89 D HN 0.467 nan 8.370 nan 0.000 0.481 90 S N -0.515 115.207 115.700 0.037 0.000 2.481 90 S HA -0.029 4.438 4.470 -0.005 0.000 0.231 90 S C 1.061 175.694 174.600 0.055 0.000 0.996 90 S CA 0.030 58.257 58.200 0.044 0.000 0.942 90 S CB -0.173 63.061 63.200 0.058 0.000 0.768 90 S HN 0.108 nan 8.310 nan 0.000 0.520 91 L N 2.635 123.862 121.223 0.006 0.000 2.439 91 L HA 0.378 4.715 4.340 -0.005 0.000 0.259 91 L C 0.508 177.332 176.870 -0.076 0.000 1.129 91 L CA -0.955 53.893 54.840 0.012 0.000 0.803 91 L CB 0.480 42.522 42.059 -0.028 0.000 1.161 91 L HN 0.388 nan 8.230 nan 0.000 0.462 92 D N 0.757 121.117 120.400 -0.067 0.000 2.358 92 D HA 0.106 4.743 4.640 -0.005 0.000 0.244 92 D C 0.705 176.911 176.300 -0.157 0.000 1.163 92 D CA -0.196 53.743 54.000 -0.102 0.000 0.945 92 D CB 1.568 42.298 40.800 -0.117 0.000 1.152 92 D HN 0.571 nan 8.370 nan 0.000 0.451 93 A N 1.114 123.857 122.820 -0.128 0.000 1.940 93 A HA -0.128 4.189 4.320 -0.005 0.000 0.219 93 A C 2.326 179.820 177.584 -0.149 0.000 1.176 93 A CA 1.592 53.564 52.037 -0.108 0.000 0.631 93 A CB -0.859 18.125 19.000 -0.026 0.000 0.814 93 A HN 0.461 nan 8.150 nan 0.000 0.446 94 V N 0.018 119.775 119.914 -0.262 0.000 2.237 94 V HA -0.274 3.843 4.120 -0.005 0.000 0.245 94 V C 2.599 178.357 176.094 -0.560 0.000 1.046 94 V CA 2.262 64.223 62.300 -0.564 0.000 1.007 94 V CB -0.859 30.509 31.823 -0.758 0.000 0.638 94 V HN 0.541 nan 8.190 nan 0.000 0.445 95 R N -0.269 119.987 120.500 -0.407 0.000 2.120 95 R HA -0.115 4.222 4.340 -0.005 0.000 0.234 95 R C 2.504 178.735 176.300 -0.115 0.000 1.123 95 R CA 1.218 57.155 56.100 -0.272 0.000 0.975 95 R CB -0.365 29.878 30.300 -0.096 0.000 0.866 95 R HN 0.480 nan 8.270 nan 0.000 0.446 96 R N 0.545 120.955 120.500 -0.149 0.000 2.091 96 R HA -0.113 4.223 4.340 -0.005 0.000 0.238 96 R C 2.384 178.728 176.300 0.073 0.000 1.136 96 R CA 1.484 57.528 56.100 -0.094 0.000 0.959 96 R CB -0.423 29.656 30.300 -0.369 0.000 0.856 96 R HN 0.213 nan 8.270 nan 0.000 0.437 97 A N 1.209 124.002 122.820 -0.046 0.000 1.908 97 A HA -0.196 4.121 4.320 -0.005 0.000 0.218 97 A C 2.380 179.910 177.584 -0.090 0.000 1.181 97 A CA 1.879 53.914 52.037 -0.003 0.000 0.627 97 A CB -0.801 18.266 19.000 0.111 0.000 0.818 97 A HN 0.428 nan 8.150 nan 0.000 0.445 98 A N -0.426 122.209 122.820 -0.308 0.000 1.908 98 A HA -0.102 4.215 4.320 -0.005 0.000 0.218 98 A C 2.244 179.709 177.584 -0.198 0.000 1.181 98 A CA 1.584 53.324 52.037 -0.496 0.000 0.627 98 A CB -0.649 17.593 19.000 -1.263 0.000 0.818 98 A HN 0.658 nan 8.150 nan 0.000 0.445 99 L N -0.420 120.857 121.223 0.089 0.000 2.046 99 L HA -0.157 4.180 4.340 -0.005 0.000 0.208 99 L C 2.210 179.163 176.870 0.139 0.000 1.077 99 L CA 1.325 56.340 54.840 0.291 0.000 0.747 99 L CB -0.240 42.087 42.059 0.448 0.000 0.896 99 L HN 0.309 nan 8.230 nan 0.000 0.432 100 I N 0.337 120.986 120.570 0.132 0.000 2.226 100 I HA -0.304 3.863 4.170 -0.005 0.000 0.245 100 I C 2.396 178.554 176.117 0.068 0.000 1.100 100 I CA 1.270 62.614 61.300 0.073 0.000 1.374 100 I CB -1.786 36.251 38.000 0.063 0.000 1.057 100 I HN 0.496 nan 8.210 nan 0.000 0.413 101 N N 1.471 120.190 118.700 0.031 0.000 2.043 101 N HA -0.202 4.534 4.740 -0.005 0.000 0.193 101 N C 1.949 177.521 175.510 0.104 0.000 1.037 101 N CA 1.655 54.733 53.050 0.046 0.000 0.851 101 N CB -0.142 38.353 38.487 0.013 0.000 1.027 101 N HN 0.276 nan 8.380 nan 0.000 0.422 102 M N 0.066 119.676 119.600 0.017 0.000 2.080 102 M HA -0.156 4.321 4.480 -0.005 0.000 0.260 102 M C 2.244 178.528 176.300 -0.027 0.000 1.068 102 M CA 1.223 56.465 55.300 -0.097 0.000 1.109 102 M CB -0.266 32.163 32.600 -0.284 0.000 1.342 102 M HN -0.028 nan 8.290 nan 0.000 0.405 103 V N -0.137 119.788 119.914 0.020 0.000 2.407 103 V HA -0.274 3.843 4.120 -0.005 0.000 0.248 103 V C 2.098 178.247 176.094 0.092 0.000 1.055 103 V CA 1.848 64.166 62.300 0.031 0.000 1.049 103 V CB -0.797 31.033 31.823 0.011 0.000 0.662 103 V HN 0.369 nan 8.190 nan 0.000 0.455 104 F N 0.692 120.639 119.950 -0.004 0.000 2.095 104 F HA -0.259 4.265 4.527 -0.006 0.000 0.298 104 F C 2.609 178.439 175.800 0.049 0.000 1.104 104 F CA 2.429 60.447 58.000 0.030 0.000 1.232 104 F CB -0.237 38.799 39.000 0.060 0.000 0.987 104 F HN 0.132 nan 8.300 nan 0.000 0.475 105 Q N 0.091 120.098 119.800 0.346 0.000 2.079 105 Q HA -0.202 4.135 4.340 -0.005 0.000 0.200 105 Q C 1.923 178.002 176.000 0.132 0.000 0.974 105 Q CA 2.123 58.085 55.803 0.266 0.000 0.840 105 Q CB -0.097 28.819 28.738 0.296 0.000 0.898 105 Q HN 0.659 nan 8.270 nan 0.000 0.430 106 M N -2.871 116.770 119.600 0.068 0.000 2.300 106 M HA 0.414 4.890 4.480 -0.005 0.000 0.313 106 M C 0.370 176.680 176.300 0.017 0.000 0.988 106 M CA 0.443 55.771 55.300 0.047 0.000 1.012 106 M CB 1.611 34.232 32.600 0.035 0.000 1.586 106 M HN 0.088 nan 8.290 nan 0.000 0.562 107 G N 1.739 110.536 108.800 -0.006 0.000 2.733 107 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.686 107 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.686 107 G C -0.178 174.717 174.900 -0.007 0.000 1.373 107 G CA -0.074 45.014 45.100 -0.021 0.000 0.838 107 G HN 0.561 nan 8.290 nan 0.000 0.588 108 E N 0.029 120.218 120.200 -0.017 0.000 2.085 108 E HA -0.175 4.172 4.350 -0.005 0.000 0.194 108 E C 2.678 179.284 176.600 0.009 0.000 0.994 108 E CA 1.901 58.295 56.400 -0.010 0.000 0.801 108 E CB -0.206 29.481 29.700 -0.022 0.000 0.743 108 E HN 0.630 nan 8.360 nan 0.000 0.453 109 T N 0.518 115.076 114.554 0.007 0.000 2.652 109 T HA -0.153 4.193 4.350 -0.005 0.000 0.267 109 T C 2.006 176.732 174.700 0.044 0.000 1.039 109 T CA 1.325 63.435 62.100 0.016 0.000 1.153 109 T CB -0.763 68.108 68.868 0.005 0.000 0.863 109 T HN 0.402 nan 8.240 nan 0.000 0.428 110 G N 1.187 110.020 108.800 0.054 0.000 2.476 110 G HA2 -0.205 3.751 3.960 -0.005 0.000 0.218 110 G HA3 -0.205 3.751 3.960 -0.005 0.000 0.218 110 G C 1.707 176.721 174.900 0.192 0.000 1.164 110 G CA 1.088 46.252 45.100 0.106 0.000 0.768 110 G HN 0.453 nan 8.290 nan 0.000 0.560 111 V N 1.419 121.407 119.914 0.125 0.000 2.427 111 V HA -0.055 4.061 4.120 -0.005 0.000 0.248 111 V C 3.243 179.455 176.094 0.196 0.000 1.051 111 V CA 1.789 64.176 62.300 0.144 0.000 1.048 111 V CB -0.706 31.129 31.823 0.019 0.000 0.666 111 V HN 0.472 nan 8.190 nan 0.000 0.456 112 A N 0.628 123.515 122.820 0.112 0.000 2.121 112 A HA 0.012 4.329 4.320 -0.005 0.000 0.218 112 A C 2.303 179.936 177.584 0.083 0.000 1.154 112 A CA 1.353 53.439 52.037 0.081 0.000 0.679 112 A CB -0.873 18.148 19.000 0.035 0.000 0.795 112 A HN 0.535 nan 8.150 nan 0.000 0.458 113 G N -1.376 107.485 108.800 0.101 0.000 2.498 113 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.219 113 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.219 113 G C 0.712 175.551 174.900 -0.102 0.000 1.119 113 G CA 0.383 45.474 45.100 -0.014 0.000 0.766 113 G HN 0.479 nan 8.290 nan 0.000 0.552 114 F N 1.871 121.801 119.950 -0.033 0.000 2.843 114 F HA 0.184 4.707 4.527 -0.007 0.000 0.290 114 F C 2.162 177.877 175.800 -0.141 0.000 1.221 114 F CA -0.138 57.816 58.000 -0.077 0.000 1.413 114 F CB -0.223 38.758 39.000 -0.033 0.000 1.019 114 F HN -0.051 nan 8.300 nan 0.000 0.512 115 T N -0.400 114.148 114.554 -0.009 0.000 2.620 115 T HA -0.328 4.019 4.350 -0.005 0.000 0.267 115 T C 1.800 176.419 174.700 -0.134 0.000 1.044 115 T CA 2.294 64.357 62.100 -0.062 0.000 1.161 115 T CB -0.363 68.458 68.868 -0.079 0.000 0.862 115 T HN 0.490 nan 8.240 nan 0.000 0.438 116 N N 0.605 119.203 118.700 -0.169 0.000 2.106 116 N HA -0.070 4.667 4.740 -0.005 0.000 0.188 116 N C 2.243 177.552 175.510 -0.335 0.000 1.029 116 N CA 1.323 54.208 53.050 -0.275 0.000 0.848 116 N CB -0.158 38.199 38.487 -0.217 0.000 1.007 116 N HN 0.257 nan 8.380 nan 0.000 0.423 117 S N 1.344 116.884 115.700 -0.267 0.000 2.368 117 S HA -0.063 4.403 4.470 -0.005 0.000 0.225 117 S C 2.038 176.422 174.600 -0.360 0.000 1.030 117 S CA 0.824 58.762 58.200 -0.437 0.000 0.999 117 S CB -0.451 61.951 63.200 -1.329 0.000 0.844 117 S HN 0.226 nan 8.310 nan 0.000 0.459 118 L N 1.305 122.375 121.223 -0.255 0.000 2.013 118 L HA -0.176 4.160 4.340 -0.005 0.000 0.212 118 L C 2.858 179.663 176.870 -0.108 0.000 1.073 118 L CA 1.592 56.364 54.840 -0.114 0.000 0.753 118 L CB -0.551 41.486 42.059 -0.035 0.000 0.890 118 L HN 0.312 nan 8.230 nan 0.000 0.432 119 R N -0.300 120.094 120.500 -0.176 0.000 2.091 119 R HA -0.218 4.119 4.340 -0.005 0.000 0.238 119 R C 2.364 178.554 176.300 -0.183 0.000 1.136 119 R CA 1.838 57.817 56.100 -0.202 0.000 0.959 119 R CB -0.491 29.637 30.300 -0.287 0.000 0.856 119 R HN 0.315 nan 8.270 nan 0.000 0.437 120 Y N 0.807 121.020 120.300 -0.144 0.000 2.224 120 Y HA -0.215 4.334 4.550 -0.003 0.000 0.289 120 Y C 2.385 178.167 175.900 -0.196 0.000 1.146 120 Y CA 0.999 59.002 58.100 -0.160 0.000 1.182 120 Y CB -0.079 38.298 38.460 -0.138 0.000 0.983 120 Y HN 0.071 nan 8.280 nan 0.000 0.524 121 L N -0.266 120.974 121.223 0.028 0.000 2.017 121 L HA -0.304 4.033 4.340 -0.005 0.000 0.208 121 L C 2.552 179.387 176.870 -0.057 0.000 1.073 121 L CA 1.573 56.440 54.840 0.045 0.000 0.745 121 L CB -0.620 41.502 42.059 0.105 0.000 0.894 121 L HN 0.297 nan 8.230 nan 0.000 0.432 122 Q N -0.313 119.463 119.800 -0.040 0.000 2.181 122 Q HA -0.276 4.061 4.340 -0.005 0.000 0.205 122 Q C 2.113 178.050 176.000 -0.104 0.000 0.980 122 Q CA 1.538 57.317 55.803 -0.041 0.000 0.862 122 Q CB 0.100 28.814 28.738 -0.040 0.000 0.905 122 Q HN 0.449 nan 8.270 nan 0.000 0.429 123 Q N -0.318 119.391 119.800 -0.150 0.000 2.432 123 Q HA 0.003 4.340 4.340 -0.005 0.000 0.205 123 Q C -0.398 175.400 176.000 -0.337 0.000 0.945 123 Q CA 0.360 56.059 55.803 -0.174 0.000 0.924 123 Q CB 0.509 29.184 28.738 -0.105 0.000 1.016 123 Q HN 0.151 nan 8.270 nan 0.000 0.503 124 K N -0.161 119.875 120.400 -0.607 0.000 3.192 124 K HA -0.204 4.113 4.320 -0.005 0.000 0.278 124 K C -0.851 174.961 176.600 -1.313 0.000 1.164 124 K CA 0.500 55.956 56.287 -1.386 0.000 0.816 124 K CB -1.299 30.693 32.500 -0.845 0.000 1.256 124 K HN 0.205 nan 8.250 nan 0.000 0.497 125 R N 0.369 120.426 120.500 -0.739 0.000 3.570 125 R HA 0.101 4.438 4.340 -0.005 0.000 0.233 125 R C 0.710 176.851 176.300 -0.266 0.000 1.492 125 R CA -0.403 55.453 56.100 -0.407 0.000 1.504 125 R CB -0.214 29.983 30.300 -0.172 0.000 1.314 125 R HN 0.263 nan 8.270 nan 0.000 0.687 126 W N 0.758 122.069 121.300 0.019 0.000 2.302 126 W HA -0.248 4.410 4.660 -0.004 0.000 0.320 126 W C 1.212 177.749 176.519 0.030 0.000 1.241 126 W CA 0.829 58.201 57.345 0.046 0.000 1.264 126 W CB -0.205 29.292 29.460 0.061 0.000 1.154 126 W HN 0.350 nan 8.180 nan 0.000 0.483 127 D N -0.060 120.443 120.400 0.172 0.000 2.144 127 D HA -0.128 4.508 4.640 -0.005 0.000 0.200 127 D C 1.825 178.107 176.300 -0.031 0.000 0.978 127 D CA 1.465 55.514 54.000 0.082 0.000 0.833 127 D CB -0.528 40.297 40.800 0.042 0.000 0.961 127 D HN 0.313 nan 8.370 nan 0.000 0.470 128 E N 0.547 120.633 120.200 -0.191 0.000 2.072 128 E HA -0.100 4.246 4.350 -0.005 0.000 0.191 128 E C 2.106 178.439 176.600 -0.445 0.000 0.985 128 E CA 0.991 57.090 56.400 -0.503 0.000 0.801 128 E CB -0.062 29.049 29.700 -0.981 0.000 0.750 128 E HN 0.204 nan 8.360 nan 0.000 0.452 129 A N 1.639 124.357 122.820 -0.169 0.000 1.883 129 A HA -0.172 4.144 4.320 -0.005 0.000 0.217 129 A C 2.435 180.179 177.584 0.266 0.000 1.186 129 A CA 1.808 53.912 52.037 0.111 0.000 0.624 129 A CB -0.842 18.318 19.000 0.266 0.000 0.822 129 A HN 0.301 nan 8.150 nan 0.000 0.444 130 A N -0.592 122.416 122.820 0.314 0.000 1.892 130 A HA -0.096 4.221 4.320 -0.005 0.000 0.218 130 A C 2.265 179.992 177.584 0.238 0.000 1.188 130 A CA 2.077 54.327 52.037 0.356 0.000 0.631 130 A CB -1.097 18.050 19.000 0.246 0.000 0.822 130 A HN 0.451 nan 8.150 nan 0.000 0.447 131 V N 1.044 121.016 119.914 0.096 0.000 2.343 131 V HA -0.262 3.855 4.120 -0.005 0.000 0.247 131 V C 2.532 178.658 176.094 0.054 0.000 1.051 131 V CA 2.168 64.486 62.300 0.031 0.000 1.036 131 V CB -0.912 30.893 31.823 -0.030 0.000 0.654 131 V HN 0.748 nan 8.190 nan 0.000 0.451 132 N N -0.191 118.553 118.700 0.073 0.000 2.142 132 N HA -0.164 4.573 4.740 -0.005 0.000 0.186 132 N C 1.952 177.570 175.510 0.180 0.000 1.023 132 N CA 1.565 54.675 53.050 0.098 0.000 0.852 132 N CB -0.203 38.378 38.487 0.156 0.000 0.998 132 N HN 0.474 nan 8.380 nan 0.000 0.424 133 F N 1.486 121.598 119.950 0.270 0.000 2.161 133 F HA -0.150 4.374 4.527 -0.005 0.000 0.300 133 F C 2.502 178.547 175.800 0.407 0.000 1.089 133 F CA 1.168 59.440 58.000 0.452 0.000 1.282 133 F CB -0.188 39.081 39.000 0.449 0.000 1.010 133 F HN 0.112 nan 8.300 nan 0.000 0.485 134 A N -0.370 122.598 122.820 0.247 0.000 2.121 134 A HA -0.122 4.195 4.320 -0.005 0.000 0.218 134 A C 1.178 178.646 177.584 -0.193 0.000 1.154 134 A CA 0.722 52.564 52.037 -0.325 0.000 0.679 134 A CB -0.553 17.974 19.000 -0.789 0.000 0.795 134 A HN 0.252 nan 8.150 nan 0.000 0.458 135 K N 1.712 122.140 120.400 0.047 0.000 2.307 135 K HA 0.270 4.586 4.320 -0.005 0.000 0.240 135 K C -0.604 176.084 176.600 0.148 0.000 1.214 135 K CA 0.238 56.565 56.287 0.067 0.000 1.149 135 K CB -0.031 32.493 32.500 0.040 0.000 1.668 135 K HN 0.473 nan 8.250 nan 0.000 0.314 136 S N -1.039 114.812 115.700 0.251 0.000 2.550 136 S HA 0.286 4.753 4.470 -0.005 0.000 0.270 136 S C 0.519 175.318 174.600 0.331 0.000 1.145 136 S CA -1.192 57.188 58.200 0.299 0.000 0.852 136 S CB 1.938 65.497 63.200 0.598 0.000 1.119 136 S HN 0.492 nan 8.310 nan 0.000 0.465 137 R N 0.023 120.678 120.500 0.258 0.000 2.091 137 R HA -0.140 4.197 4.340 -0.005 0.000 0.238 137 R C 1.884 178.392 176.300 0.348 0.000 1.136 137 R CA 2.204 58.449 56.100 0.241 0.000 0.959 137 R CB -0.525 29.888 30.300 0.188 0.000 0.856 137 R HN 0.797 nan 8.270 nan 0.000 0.437 138 W N 0.692 122.164 121.300 0.286 0.000 2.302 138 W HA -0.340 4.318 4.660 -0.004 0.000 0.320 138 W C 1.947 178.639 176.519 0.288 0.000 1.241 138 W CA 2.147 59.682 57.345 0.318 0.000 1.264 138 W CB -1.023 28.732 29.460 0.492 0.000 1.154 138 W HN 0.255 nan 8.180 nan 0.000 0.483 139 Y N 1.609 121.937 120.300 0.046 0.000 2.200 139 Y HA -0.238 4.309 4.550 -0.005 0.000 0.290 139 Y C 2.454 178.277 175.900 -0.129 0.000 1.137 139 Y CA 2.605 60.545 58.100 -0.267 0.000 1.163 139 Y CB -1.008 37.423 38.460 -0.048 0.000 0.988 139 Y HN -0.033 nan 8.280 nan 0.000 0.518 140 N N -0.043 118.730 118.700 0.121 0.000 2.104 140 N HA -0.189 4.548 4.740 -0.005 0.000 0.190 140 N C 1.607 177.074 175.510 -0.072 0.000 1.024 140 N CA 1.624 54.685 53.050 0.018 0.000 0.853 140 N CB -0.179 38.379 38.487 0.118 0.000 1.008 140 N HN 0.525 nan 8.380 nan 0.000 0.424 141 Q N -0.156 119.633 119.800 -0.018 0.000 2.137 141 Q HA -0.005 4.332 4.340 -0.005 0.000 0.198 141 Q C 0.774 176.726 176.000 -0.080 0.000 0.960 141 Q CA 1.001 56.793 55.803 -0.017 0.000 0.847 141 Q CB -0.228 28.546 28.738 0.061 0.000 0.915 141 Q HN 0.433 nan 8.270 nan 0.000 0.448 142 T N -1.641 112.816 114.554 -0.163 0.000 3.466 142 T HA 0.293 4.639 4.350 -0.005 0.000 0.297 142 T C -2.302 172.159 174.700 -0.397 0.000 1.640 142 T CA -1.596 60.380 62.100 -0.207 0.000 1.631 142 T CB 1.298 70.106 68.868 -0.099 0.000 0.928 142 T HN -0.096 nan 8.240 nan 0.000 0.688 143 P HA -0.085 nan 4.420 nan 0.000 0.216 143 P C 1.202 178.246 177.300 -0.427 0.000 1.153 143 P CA 1.086 63.800 63.100 -0.643 0.000 0.848 143 P CB 0.218 31.553 31.700 -0.607 0.000 0.787 144 N N -0.162 118.371 118.700 -0.278 0.000 2.084 144 N HA -0.138 4.599 4.740 -0.005 0.000 0.190 144 N C 1.988 177.383 175.510 -0.193 0.000 1.030 144 N CA 0.997 53.925 53.050 -0.205 0.000 0.849 144 N CB -0.882 37.511 38.487 -0.157 0.000 1.012 144 N HN 0.151 nan 8.380 nan 0.000 0.423 145 R N 0.746 121.140 120.500 -0.177 0.000 2.073 145 R HA -0.031 4.306 4.340 -0.005 0.000 0.234 145 R C 1.997 178.225 176.300 -0.120 0.000 1.134 145 R CA 1.472 57.508 56.100 -0.105 0.000 0.952 145 R CB -0.292 30.000 30.300 -0.014 0.000 0.850 145 R HN 0.190 nan 8.270 nan 0.000 0.433 146 A N 1.454 124.052 122.820 -0.369 0.000 1.908 146 A HA -0.209 4.108 4.320 -0.005 0.000 0.218 146 A C 2.005 179.459 177.584 -0.217 0.000 1.181 146 A CA 1.831 53.462 52.037 -0.676 0.000 0.627 146 A CB -0.416 17.797 19.000 -1.311 0.000 0.818 146 A HN 0.386 nan 8.150 nan 0.000 0.445 147 K N -0.764 119.558 120.400 -0.131 0.000 2.097 147 K HA -0.136 4.181 4.320 -0.005 0.000 0.206 147 K C 2.322 178.941 176.600 0.033 0.000 1.049 147 K CA 1.381 57.680 56.287 0.020 0.000 0.933 147 K CB -0.204 32.297 32.500 0.002 0.000 0.717 147 K HN 0.400 nan 8.250 nan 0.000 0.442 148 R N 0.595 121.085 120.500 -0.016 0.000 2.073 148 R HA -0.068 4.269 4.340 -0.005 0.000 0.234 148 R C 2.332 178.840 176.300 0.346 0.000 1.134 148 R CA 1.113 57.245 56.100 0.054 0.000 0.952 148 R CB -0.251 29.819 30.300 -0.383 0.000 0.850 148 R HN 0.137 nan 8.270 nan 0.000 0.433 149 I N 1.038 121.753 120.570 0.241 0.000 2.208 149 I HA -0.276 3.891 4.170 -0.005 0.000 0.245 149 I C 2.372 178.430 176.117 -0.099 0.000 1.097 149 I CA 1.525 62.854 61.300 0.048 0.000 1.363 149 I CB -0.753 37.367 38.000 0.200 0.000 1.051 149 I HN 0.213 nan 8.210 nan 0.000 0.413 150 I N 0.845 121.470 120.570 0.092 0.000 2.226 150 I HA -0.316 3.851 4.170 -0.005 0.000 0.245 150 I C 2.669 178.861 176.117 0.125 0.000 1.100 150 I CA 1.960 63.363 61.300 0.171 0.000 1.374 150 I CB -0.476 37.655 38.000 0.218 0.000 1.057 150 I HN 0.356 nan 8.210 nan 0.000 0.413 151 T N -1.664 112.943 114.554 0.087 0.000 2.867 151 T HA -0.085 4.261 4.350 -0.005 0.000 0.268 151 T C 1.804 176.480 174.700 -0.041 0.000 1.057 151 T CA 1.065 63.200 62.100 0.059 0.000 1.136 151 T CB -0.720 68.202 68.868 0.089 0.000 0.874 151 T HN 0.136 nan 8.240 nan 0.000 0.466 152 V N 0.339 120.164 119.914 -0.149 0.000 2.358 152 V HA 0.002 4.119 4.120 -0.005 0.000 0.246 152 V C 2.360 178.222 176.094 -0.385 0.000 1.047 152 V CA 1.604 63.665 62.300 -0.397 0.000 1.035 152 V CB -0.867 30.557 31.823 -0.665 0.000 0.658 152 V HN 0.485 nan 8.190 nan 0.000 0.452 153 F N -0.052 119.776 119.950 -0.203 0.000 2.171 153 F HA -0.161 4.363 4.527 -0.004 0.000 0.300 153 F C 2.706 178.403 175.800 -0.172 0.000 1.090 153 F CA 1.681 59.580 58.000 -0.169 0.000 1.293 153 F CB -0.170 38.836 39.000 0.010 0.000 1.013 153 F HN -0.027 nan 8.300 nan 0.000 0.486 154 R N 0.257 120.832 120.500 0.125 0.000 2.066 154 R HA -0.152 4.185 4.340 -0.005 0.000 0.232 154 R C 2.269 178.502 176.300 -0.112 0.000 1.131 154 R CA 2.096 58.258 56.100 0.102 0.000 0.955 154 R CB -0.424 29.948 30.300 0.120 0.000 0.851 154 R HN 0.337 nan 8.270 nan 0.000 0.432 155 T N -4.328 110.122 114.554 -0.174 0.000 3.044 155 T HA 0.184 4.531 4.350 -0.005 0.000 0.255 155 T C 1.345 175.841 174.700 -0.341 0.000 1.073 155 T CA 0.589 62.563 62.100 -0.210 0.000 1.125 155 T CB 0.520 69.315 68.868 -0.121 0.000 0.908 155 T HN 0.417 nan 8.240 nan 0.000 0.480 156 G N 1.661 110.192 108.800 -0.448 0.000 2.143 156 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.248 156 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.248 156 G C 0.235 174.871 174.900 -0.439 0.000 0.991 156 G CA 0.773 45.577 45.100 -0.493 0.000 0.689 156 G HN 1.288 nan 8.290 nan 0.000 0.522 157 T N -4.267 110.049 114.554 -0.396 0.000 2.916 157 T HA 0.586 4.933 4.350 -0.005 0.000 0.292 157 T C 0.464 174.947 174.700 -0.361 0.000 1.064 157 T CA -0.463 61.442 62.100 -0.326 0.000 1.011 157 T CB 1.490 70.284 68.868 -0.124 0.000 1.152 157 T HN 0.297 nan 8.240 nan 0.000 0.510 158 W N 0.275 121.506 121.300 -0.114 0.000 3.353 158 W HA 0.218 4.876 4.660 -0.005 0.000 0.304 158 W C 0.982 177.522 176.519 0.035 0.000 1.273 158 W CA -0.552 56.725 57.345 -0.113 0.000 1.773 158 W CB 0.090 29.493 29.460 -0.095 0.000 1.095 158 W HN 0.745 nan 8.180 nan 0.000 0.676 159 D N 1.064 121.588 120.400 0.206 0.000 2.149 159 D HA -0.269 4.367 4.640 -0.005 0.000 0.194 159 D C 2.221 178.654 176.300 0.220 0.000 1.001 159 D CA 2.000 56.104 54.000 0.173 0.000 0.849 159 D CB -0.817 40.038 40.800 0.091 0.000 0.939 159 D HN 0.182 nan 8.370 nan 0.000 0.449 160 A N -0.579 122.438 122.820 0.329 0.000 2.125 160 A HA -0.160 4.157 4.320 -0.005 0.000 0.219 160 A C 1.453 179.089 177.584 0.087 0.000 1.156 160 A CA 0.954 53.145 52.037 0.256 0.000 0.671 160 A CB -0.693 18.469 19.000 0.270 0.000 0.794 160 A HN 0.396 nan 8.150 nan 0.000 0.459 161 Y N -1.309 119.044 120.300 0.089 0.000 2.444 161 Y HA 0.147 4.694 4.550 -0.005 0.000 0.249 161 Y C 1.832 177.750 175.900 0.030 0.000 1.134 161 Y CA -0.027 58.115 58.100 0.070 0.000 1.261 161 Y CB 0.226 38.783 38.460 0.160 0.000 1.143 161 Y HN 0.135 nan 8.280 nan 0.000 0.523 162 K N 0.773 121.290 120.400 0.195 0.000 2.374 162 K HA -0.179 4.138 4.320 -0.005 0.000 0.202 162 K C -0.093 176.535 176.600 0.047 0.000 1.044 162 K CA 1.433 57.785 56.287 0.108 0.000 0.933 162 K CB -0.097 32.467 32.500 0.107 0.000 0.745 162 K HN 0.244 nan 8.250 nan 0.000 0.474 163 N N -0.143 118.573 118.700 0.028 0.000 2.604 163 N HA 0.153 4.890 4.740 -0.005 0.000 0.284 163 N C -1.002 174.497 175.510 -0.017 0.000 1.716 163 N CA -0.063 52.987 53.050 0.001 0.000 0.859 163 N CB 0.640 39.125 38.487 -0.003 0.000 1.403 163 N HN -0.038 nan 8.380 nan 0.000 0.501 164 L N 0.000 121.212 121.223 -0.018 0.000 2.949 164 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 164 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 164 L CB 0.000 42.017 42.059 -0.069 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502