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 1ctw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGALR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.708 176.300 -0.987 0.000 1.140 1 M CA 0.000 54.719 55.300 -0.968 0.000 0.988 1 M CB 0.000 31.610 32.600 -1.650 0.000 1.302 2 N N 1.781 120.007 118.700 -0.790 0.000 3.039 2 N HA 0.497 5.236 4.740 -0.002 0.000 0.257 2 N C -0.074 175.274 175.510 -0.270 0.000 1.497 2 N CA -0.643 52.190 53.050 -0.362 0.000 0.861 2 N CB 0.285 38.740 38.487 -0.054 0.000 1.479 2 N HN 0.607 nan 8.380 nan 0.000 0.547 3 I N -0.260 120.264 120.570 -0.075 0.000 2.151 3 I HA -0.087 4.082 4.170 -0.002 0.000 0.243 3 I C 1.218 177.176 176.117 -0.267 0.000 1.080 3 I CA 1.545 62.736 61.300 -0.182 0.000 1.339 3 I CB -0.500 37.341 38.000 -0.265 0.000 1.039 3 I HN 0.609 nan 8.210 nan 0.000 0.409 4 F N 0.902 120.790 119.950 -0.104 0.000 2.075 4 F HA -0.183 4.343 4.527 -0.001 0.000 0.297 4 F C 2.522 178.370 175.800 0.081 0.000 1.113 4 F CA 1.919 59.920 58.000 0.002 0.000 1.218 4 F CB -0.824 38.169 39.000 -0.011 0.000 0.984 4 F HN 0.101 nan 8.300 nan 0.000 0.472 5 E N -0.144 120.130 120.200 0.123 0.000 2.110 5 E HA -0.263 4.086 4.350 -0.002 0.000 0.193 5 E C 2.208 178.753 176.600 -0.092 0.000 0.988 5 E CA 1.346 57.739 56.400 -0.011 0.000 0.804 5 E CB -0.287 29.328 29.700 -0.140 0.000 0.745 5 E HN 0.415 nan 8.360 nan 0.000 0.458 6 M N 0.606 120.075 119.600 -0.218 0.000 2.086 6 M HA -0.169 4.310 4.480 -0.002 0.000 0.261 6 M C 2.149 178.372 176.300 -0.130 0.000 1.067 6 M CA 1.446 56.535 55.300 -0.351 0.000 1.116 6 M CB 0.014 32.369 32.600 -0.408 0.000 1.348 6 M HN 0.155 nan 8.290 nan 0.000 0.407 7 L N -0.358 120.820 121.223 -0.076 0.000 2.093 7 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 7 L C 2.582 179.435 176.870 -0.028 0.000 1.085 7 L CA 1.085 55.892 54.840 -0.055 0.000 0.755 7 L CB -0.521 41.463 42.059 -0.126 0.000 0.904 7 L HN 0.331 nan 8.230 nan 0.000 0.435 8 R N 0.620 121.122 120.500 0.005 0.000 2.120 8 R HA -0.136 4.203 4.340 -0.002 0.000 0.234 8 R C 1.998 178.268 176.300 -0.049 0.000 1.123 8 R CA 1.412 57.445 56.100 -0.113 0.000 0.975 8 R CB -0.321 29.943 30.300 -0.061 0.000 0.866 8 R HN 0.297 nan 8.270 nan 0.000 0.446 9 I N 0.232 120.815 120.570 0.021 0.000 2.233 9 I HA -0.209 3.960 4.170 -0.002 0.000 0.243 9 I C 1.365 177.538 176.117 0.094 0.000 1.093 9 I CA 1.331 62.679 61.300 0.079 0.000 1.380 9 I CB -0.236 37.879 38.000 0.192 0.000 1.067 9 I HN 0.182 nan 8.210 nan 0.000 0.413 10 D N 0.439 120.917 120.400 0.130 0.000 2.183 10 D HA -0.126 4.513 4.640 -0.002 0.000 0.203 10 D C 2.024 178.379 176.300 0.092 0.000 0.969 10 D CA 1.058 55.138 54.000 0.133 0.000 0.842 10 D CB -0.025 40.888 40.800 0.188 0.000 0.957 10 D HN 0.314 nan 8.370 nan 0.000 0.484 11 E N 0.014 120.249 120.200 0.058 0.000 2.364 11 E HA 0.204 4.553 4.350 -0.002 0.000 0.196 11 E C 1.354 177.967 176.600 0.022 0.000 0.990 11 E CA 0.423 56.872 56.400 0.081 0.000 0.886 11 E CB 0.727 30.486 29.700 0.098 0.000 0.866 11 E HN 0.191 nan 8.360 nan 0.000 0.493 12 G N 1.554 110.330 108.800 -0.040 0.000 2.698 12 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.233 12 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.233 12 G C -0.882 173.953 174.900 -0.108 0.000 1.352 12 G CA -0.071 44.982 45.100 -0.079 0.000 0.879 12 G HN 0.196 nan 8.290 nan 0.000 0.567 13 L N -0.108 121.046 121.223 -0.114 0.000 2.476 13 L HA 0.855 5.194 4.340 -0.002 0.000 0.269 13 L C -0.188 176.623 176.870 -0.098 0.000 0.965 13 L CA -0.644 54.141 54.840 -0.093 0.000 0.845 13 L CB 1.731 43.738 42.059 -0.087 0.000 1.259 13 L HN 0.798 nan 8.230 nan 0.000 0.403 14 R N 5.631 126.096 120.500 -0.060 0.000 2.532 14 R HA 0.473 4.812 4.340 -0.002 0.000 0.297 14 R C 0.025 176.372 176.300 0.078 0.000 0.984 14 R CA -0.700 55.370 56.100 -0.050 0.000 0.884 14 R CB 1.871 32.027 30.300 -0.241 0.000 1.182 14 R HN 0.709 nan 8.270 nan 0.000 0.442 15 L N 1.236 122.491 121.223 0.054 0.000 2.591 15 L HA 0.131 4.470 4.340 -0.002 0.000 0.228 15 L C 0.495 177.415 176.870 0.083 0.000 1.133 15 L CA 0.517 55.395 54.840 0.065 0.000 0.880 15 L CB -0.228 41.851 42.059 0.034 0.000 1.033 15 L HN 0.320 nan 8.230 nan 0.000 0.450 16 K N 0.745 121.211 120.400 0.109 0.000 2.318 16 K HA 0.437 4.756 4.320 -0.002 0.000 0.249 16 K C -0.312 176.411 176.600 0.204 0.000 0.942 16 K CA -0.638 55.720 56.287 0.118 0.000 0.808 16 K CB 1.280 33.831 32.500 0.084 0.000 1.189 16 K HN -0.124 nan 8.250 nan 0.000 0.428 17 I N 4.640 125.303 120.570 0.154 0.000 2.880 17 I HA -0.030 4.139 4.170 -0.002 0.000 0.296 17 I C -0.029 176.261 176.117 0.288 0.000 1.220 17 I CA 0.618 62.018 61.300 0.167 0.000 1.435 17 I CB -0.175 37.855 38.000 0.049 0.000 1.339 17 I HN 0.702 nan 8.210 nan 0.000 0.583 18 Y N 3.834 124.240 120.300 0.176 0.000 2.655 18 Y HA 0.588 5.137 4.550 -0.002 0.000 0.336 18 Y C -1.332 174.678 175.900 0.183 0.000 1.154 18 Y CA -1.523 56.676 58.100 0.164 0.000 1.055 18 Y CB 1.029 39.548 38.460 0.097 0.000 1.295 18 Y HN 0.259 nan 8.280 nan 0.000 0.465 19 K N 2.453 122.974 120.400 0.202 0.000 2.185 19 K HA 0.207 4.526 4.320 -0.002 0.000 0.269 19 K C -0.916 175.747 176.600 0.106 0.000 0.987 19 K CA -0.755 55.531 56.287 -0.002 0.000 0.865 19 K CB 1.316 33.764 32.500 -0.087 0.000 1.090 19 K HN 0.873 nan 8.250 nan 0.000 0.450 20 D N 0.775 121.165 120.400 -0.017 0.000 2.398 20 D HA -0.082 4.557 4.640 -0.002 0.000 0.264 20 D C 1.245 177.555 176.300 0.017 0.000 1.263 20 D CA -0.087 53.966 54.000 0.088 0.000 1.037 20 D CB 0.110 40.962 40.800 0.085 0.000 1.101 20 D HN 0.543 nan 8.370 nan 0.000 0.551 21 T N -2.687 111.887 114.554 0.034 0.000 2.833 21 T HA -0.145 4.204 4.350 -0.002 0.000 0.269 21 T C 1.114 175.761 174.700 -0.088 0.000 1.054 21 T CA 0.969 63.064 62.100 -0.007 0.000 1.135 21 T CB -0.292 68.588 68.868 0.020 0.000 0.869 21 T HN 0.387 nan 8.240 nan 0.000 0.466 22 E N 1.018 121.114 120.200 -0.173 0.000 2.489 22 E HA 0.225 4.574 4.350 -0.002 0.000 0.193 22 E C 1.605 177.828 176.600 -0.629 0.000 1.057 22 E CA 0.590 56.761 56.400 -0.382 0.000 0.866 22 E CB -0.122 29.287 29.700 -0.485 0.000 0.916 22 E HN 0.776 nan 8.360 nan 0.000 0.500 23 G N 1.144 109.671 108.800 -0.455 0.000 2.137 23 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.237 23 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.237 23 G C -0.184 174.448 174.900 -0.446 0.000 1.002 23 G CA 0.027 44.888 45.100 -0.398 0.000 0.702 23 G HN 0.292 nan 8.290 nan 0.000 0.515 24 Y N -1.009 119.171 120.300 -0.200 0.000 2.387 24 Y HA 0.558 5.107 4.550 -0.002 0.000 0.330 24 Y C 0.971 176.705 175.900 -0.277 0.000 1.133 24 Y CA -1.485 56.467 58.100 -0.248 0.000 1.152 24 Y CB 0.989 39.371 38.460 -0.130 0.000 1.215 24 Y HN 0.156 nan 8.280 nan 0.000 0.466 25 Y N 2.024 122.374 120.300 0.084 0.000 2.677 25 Y HA 0.087 4.636 4.550 -0.002 0.000 0.335 25 Y C 0.379 176.189 175.900 -0.150 0.000 1.162 25 Y CA 0.331 58.399 58.100 -0.053 0.000 1.483 25 Y CB 0.274 38.723 38.460 -0.019 0.000 1.209 25 Y HN 0.545 nan 8.280 nan 0.000 0.528 26 T N 4.711 119.166 114.554 -0.165 0.000 2.865 26 T HA 0.704 5.053 4.350 -0.002 0.000 0.294 26 T C -1.175 173.286 174.700 -0.399 0.000 1.119 26 T CA -0.776 61.099 62.100 -0.375 0.000 1.007 26 T CB 2.269 70.714 68.868 -0.704 0.000 1.225 26 T HN 0.528 nan 8.240 nan 0.000 0.515 27 I N -0.827 119.704 120.570 -0.066 0.000 3.066 27 I HA 0.537 4.706 4.170 -0.002 0.000 0.307 27 I C 0.484 176.813 176.117 0.353 0.000 1.366 27 I CA 0.306 61.746 61.300 0.233 0.000 0.972 27 I CB 1.593 39.696 38.000 0.173 0.000 1.307 27 I HN 0.951 nan 8.210 nan 0.000 0.470 28 G N 4.135 113.127 108.800 0.319 0.000 2.531 28 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.274 28 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.274 28 G C -0.171 174.845 174.900 0.193 0.000 1.159 28 G CA 0.290 45.518 45.100 0.213 0.000 0.969 28 G HN 0.748 nan 8.290 nan 0.000 0.554 29 I N 2.654 123.306 120.570 0.136 0.000 2.318 29 I HA 0.470 4.639 4.170 -0.002 0.000 0.285 29 I C 1.438 177.727 176.117 0.287 0.000 1.127 29 I CA 0.691 61.995 61.300 0.006 0.000 1.243 29 I CB 0.221 37.885 38.000 -0.560 0.000 1.498 29 I HN 1.775 nan 8.210 nan 0.000 0.535 30 G N 3.012 112.037 108.800 0.374 0.000 2.225 30 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.267 30 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.267 30 G C 0.211 175.285 174.900 0.291 0.000 1.024 30 G CA 0.131 45.482 45.100 0.418 0.000 0.784 30 G HN 0.781 nan 8.290 nan 0.000 0.507 31 H N -0.340 118.844 119.070 0.190 0.000 3.067 31 H HA 0.486 5.041 4.556 -0.002 0.000 0.265 31 H C 0.765 176.095 175.328 0.005 0.000 1.234 31 H CA -0.730 55.367 56.048 0.083 0.000 1.452 31 H CB 0.177 30.008 29.762 0.116 0.000 1.527 31 H HN 0.395 nan 8.280 nan 0.000 0.486 32 L N 5.238 126.191 121.223 -0.449 0.000 2.455 32 L HA 0.076 4.415 4.340 -0.002 0.000 0.272 32 L C -0.166 176.495 176.870 -0.348 0.000 1.174 32 L CA 0.468 55.120 54.840 -0.312 0.000 0.869 32 L CB 0.375 42.289 42.059 -0.242 0.000 1.130 32 L HN 0.835 nan 8.230 nan 0.000 0.474 33 L N 2.983 124.128 121.223 -0.129 0.000 2.286 33 L HA 0.290 4.629 4.340 -0.002 0.000 0.203 33 L C 0.802 177.641 176.870 -0.051 0.000 1.068 33 L CA 0.680 55.489 54.840 -0.051 0.000 0.811 33 L CB 0.023 42.109 42.059 0.044 0.000 0.989 33 L HN 0.810 nan 8.230 nan 0.000 0.467 34 T N -1.848 112.690 114.554 -0.026 0.000 2.830 34 T HA 0.225 4.574 4.350 -0.002 0.000 0.322 34 T C -0.534 174.114 174.700 -0.087 0.000 1.501 34 T CA -0.622 61.452 62.100 -0.044 0.000 1.036 34 T CB 1.520 70.404 68.868 0.026 0.000 1.379 34 T HN -0.024 nan 8.240 nan 0.000 0.493 35 K N 0.968 121.241 120.400 -0.212 0.000 2.358 35 K HA 0.244 4.563 4.320 -0.002 0.000 0.197 35 K C 0.790 177.343 176.600 -0.079 0.000 1.025 35 K CA -0.155 55.879 56.287 -0.422 0.000 1.104 35 K CB 0.578 32.653 32.500 -0.708 0.000 0.855 35 K HN 0.416 nan 8.250 nan 0.000 0.531 36 S N 1.670 117.381 115.700 0.020 0.000 2.592 36 S HA 0.156 4.625 4.470 -0.002 0.000 0.271 36 S C -1.845 172.863 174.600 0.181 0.000 1.326 36 S CA -1.430 56.820 58.200 0.083 0.000 1.024 36 S CB 0.745 63.985 63.200 0.066 0.000 0.921 36 S HN -0.053 nan 8.310 nan 0.000 0.527 37 P HA 0.122 nan 4.420 nan 0.000 0.245 37 P C 0.036 177.520 177.300 0.307 0.000 1.206 37 P CA 0.095 63.309 63.100 0.189 0.000 0.781 37 P CB -0.014 31.748 31.700 0.103 0.000 0.994 38 S N 0.561 116.393 115.700 0.220 0.000 2.481 38 S HA 0.144 4.612 4.470 -0.002 0.000 0.276 38 S C 1.107 175.733 174.600 0.044 0.000 1.247 38 S CA -0.613 57.669 58.200 0.136 0.000 1.053 38 S CB -0.004 63.230 63.200 0.058 0.000 0.925 38 S HN -0.115 nan 8.310 nan 0.000 0.491 39 L N 6.305 127.477 121.223 -0.085 0.000 2.201 39 L HA 0.008 4.347 4.340 -0.002 0.000 0.212 39 L C 1.946 178.661 176.870 -0.258 0.000 1.105 39 L CA 1.629 56.219 54.840 -0.417 0.000 0.775 39 L CB -0.566 41.340 42.059 -0.254 0.000 0.913 39 L HN 0.681 nan 8.230 nan 0.000 0.440 40 N N 0.250 118.878 118.700 -0.120 0.000 2.039 40 N HA -0.169 4.570 4.740 -0.002 0.000 0.193 40 N C 1.839 177.305 175.510 -0.074 0.000 1.044 40 N CA 1.674 54.678 53.050 -0.078 0.000 0.847 40 N CB -0.394 38.072 38.487 -0.035 0.000 1.030 40 N HN 0.487 nan 8.380 nan 0.000 0.422 41 A N 1.232 124.021 122.820 -0.052 0.000 1.940 41 A HA -0.053 4.266 4.320 -0.002 0.000 0.219 41 A C 2.379 179.931 177.584 -0.053 0.000 1.176 41 A CA 2.015 54.033 52.037 -0.033 0.000 0.631 41 A CB -0.691 18.310 19.000 0.001 0.000 0.814 41 A HN 0.374 nan 8.150 nan 0.000 0.446 42 A N -0.533 122.215 122.820 -0.120 0.000 1.898 42 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 42 A C 2.092 179.609 177.584 -0.112 0.000 1.181 42 A CA 1.876 53.828 52.037 -0.142 0.000 0.620 42 A CB -0.375 18.390 19.000 -0.392 0.000 0.819 42 A HN 0.490 nan 8.150 nan 0.000 0.442 43 K N -0.343 119.975 120.400 -0.136 0.000 2.097 43 K HA -0.104 4.215 4.320 -0.002 0.000 0.206 43 K C 2.455 179.029 176.600 -0.044 0.000 1.049 43 K CA 1.365 57.602 56.287 -0.084 0.000 0.933 43 K CB -0.171 32.279 32.500 -0.083 0.000 0.717 43 K HN 0.468 nan 8.250 nan 0.000 0.442 44 S N 0.557 116.232 115.700 -0.041 0.000 2.345 44 S HA -0.147 4.322 4.470 -0.002 0.000 0.220 44 S C 1.750 176.345 174.600 -0.009 0.000 1.031 44 S CA 1.122 59.309 58.200 -0.022 0.000 0.996 44 S CB -0.165 63.024 63.200 -0.019 0.000 0.882 44 S HN 0.195 nan 8.310 nan 0.000 0.445 45 E N 1.005 121.202 120.200 -0.006 0.000 2.097 45 E HA -0.143 4.206 4.350 -0.002 0.000 0.196 45 E C 2.067 178.685 176.600 0.029 0.000 1.000 45 E CA 1.013 57.422 56.400 0.015 0.000 0.804 45 E CB -0.759 28.953 29.700 0.020 0.000 0.740 45 E HN 0.480 nan 8.360 nan 0.000 0.454 46 L N 1.863 123.097 121.223 0.019 0.000 1.994 46 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 46 L C 1.625 178.500 176.870 0.008 0.000 1.071 46 L CA 2.033 56.887 54.840 0.024 0.000 0.745 46 L CB -0.726 41.340 42.059 0.011 0.000 0.892 46 L HN -0.074 nan 8.230 nan 0.000 0.431 47 D N -0.275 120.125 120.400 -0.001 0.000 2.133 47 D HA -0.264 4.375 4.640 -0.002 0.000 0.195 47 D C 2.179 178.478 176.300 -0.001 0.000 0.997 47 D CA 1.647 55.645 54.000 -0.003 0.000 0.840 47 D CB -0.140 40.656 40.800 -0.007 0.000 0.947 47 D HN 0.401 nan 8.370 nan 0.000 0.452 48 K N 0.371 120.772 120.400 0.002 0.000 2.063 48 K HA -0.118 4.201 4.320 -0.002 0.000 0.208 48 K C 1.982 178.586 176.600 0.005 0.000 1.048 48 K CA 1.418 57.708 56.287 0.004 0.000 0.928 48 K CB -0.088 32.417 32.500 0.008 0.000 0.713 48 K HN 0.060 nan 8.250 nan 0.000 0.442 49 A N 0.980 123.805 122.820 0.009 0.000 1.902 49 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 49 A C 1.973 179.543 177.584 -0.024 0.000 1.181 49 A CA 1.232 53.266 52.037 -0.004 0.000 0.623 49 A CB -0.338 18.659 19.000 -0.006 0.000 0.818 49 A HN 0.308 nan 8.150 nan 0.000 0.443 50 I N -1.347 119.211 120.570 -0.020 0.000 2.852 50 I HA 0.080 4.249 4.170 -0.002 0.000 0.264 50 I C 1.812 177.923 176.117 -0.010 0.000 1.179 50 I CA 1.346 62.634 61.300 -0.019 0.000 1.480 50 I CB -1.347 36.645 38.000 -0.013 0.000 1.111 50 I HN 0.539 nan 8.210 nan 0.000 0.441 51 G N 2.698 111.494 108.800 -0.007 0.000 2.149 51 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.235 51 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.235 51 G C 0.394 175.292 174.900 -0.004 0.000 1.018 51 G CA 0.496 45.593 45.100 -0.004 0.000 0.728 51 G HN 0.589 nan 8.290 nan 0.000 0.508 52 R N -1.881 118.617 120.500 -0.004 0.000 2.728 52 R HA 0.458 4.797 4.340 -0.002 0.000 0.274 52 R C -1.251 175.047 176.300 -0.003 0.000 1.030 52 R CA -0.883 55.215 56.100 -0.003 0.000 0.876 52 R CB 0.121 30.420 30.300 -0.002 0.000 1.259 52 R HN 0.019 nan 8.270 nan 0.000 0.468 53 N N 0.821 119.519 118.700 -0.003 0.000 2.402 53 N HA 0.042 4.781 4.740 -0.002 0.000 0.259 53 N C 0.612 176.120 175.510 -0.003 0.000 1.167 53 N CA 0.398 53.445 53.050 -0.004 0.000 0.949 53 N CB 1.161 39.646 38.487 -0.004 0.000 1.212 53 N HN 0.644 nan 8.380 nan 0.000 0.493 54 T N -0.180 114.371 114.554 -0.004 0.000 3.051 54 T HA 0.067 4.416 4.350 -0.002 0.000 0.255 54 T C 0.908 175.607 174.700 -0.001 0.000 1.085 54 T CA -0.005 62.094 62.100 -0.001 0.000 1.109 54 T CB -0.066 68.803 68.868 0.001 0.000 0.921 54 T HN 0.492 nan 8.240 nan 0.000 0.488 55 N N 0.808 119.504 118.700 -0.006 0.000 2.782 55 N HA -0.163 4.576 4.740 -0.002 0.000 0.251 55 N C 0.974 176.480 175.510 -0.006 0.000 1.101 55 N CA 1.494 54.540 53.050 -0.007 0.000 0.764 55 N CB -1.573 36.912 38.487 -0.003 0.000 1.122 55 N HN 1.095 nan 8.380 nan 0.000 0.561 56 G N -2.834 105.962 108.800 -0.007 0.000 2.162 56 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.260 56 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.260 56 G C -0.051 174.863 174.900 0.023 0.000 0.976 56 G CA 0.554 45.653 45.100 -0.001 0.000 0.655 56 G HN 0.849 nan 8.290 nan 0.000 0.533 57 V N 1.571 121.497 119.914 0.021 0.000 2.680 57 V HA 0.839 4.958 4.120 -0.002 0.000 0.309 57 V C 0.486 176.595 176.094 0.025 0.000 1.052 57 V CA -0.387 61.930 62.300 0.029 0.000 0.908 57 V CB 1.881 33.717 31.823 0.022 0.000 1.001 57 V HN 0.746 nan 8.190 nan 0.000 0.431 58 I N 0.405 120.993 120.570 0.031 0.000 3.191 58 I HA 0.851 5.020 4.170 -0.002 0.000 0.313 58 I C 0.072 176.203 176.117 0.024 0.000 1.193 58 I CA -0.702 60.612 61.300 0.024 0.000 0.968 58 I CB 2.482 40.498 38.000 0.027 0.000 1.262 58 I HN 0.647 nan 8.210 nan 0.000 0.456 59 T N -1.165 113.399 114.554 0.018 0.000 2.862 59 T HA 0.326 4.675 4.350 -0.002 0.000 0.276 59 T C 0.784 175.495 174.700 0.019 0.000 0.974 59 T CA -0.367 61.743 62.100 0.016 0.000 0.966 59 T CB 1.806 70.680 68.868 0.010 0.000 1.072 59 T HN 0.909 nan 8.240 nan 0.000 0.538 60 K N 0.116 120.525 120.400 0.015 0.000 2.032 60 K HA -0.180 4.139 4.320 -0.002 0.000 0.209 60 K C 1.608 178.222 176.600 0.023 0.000 1.048 60 K CA 1.979 58.276 56.287 0.016 0.000 0.927 60 K CB -0.409 32.095 32.500 0.007 0.000 0.712 60 K HN 0.617 nan 8.250 nan 0.000 0.441 61 D N 0.586 120.996 120.400 0.018 0.000 2.123 61 D HA -0.153 4.486 4.640 -0.002 0.000 0.196 61 D C 1.702 178.019 176.300 0.028 0.000 0.992 61 D CA 1.271 55.282 54.000 0.020 0.000 0.833 61 D CB -0.028 40.779 40.800 0.010 0.000 0.954 61 D HN 0.372 nan 8.370 nan 0.000 0.455 62 E N 0.226 120.439 120.200 0.022 0.000 2.072 62 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 62 E C 2.109 178.728 176.600 0.031 0.000 0.985 62 E CA 0.892 57.303 56.400 0.019 0.000 0.801 62 E CB -0.059 29.647 29.700 0.010 0.000 0.750 62 E HN 0.201 nan 8.360 nan 0.000 0.452 63 A N 1.376 124.223 122.820 0.046 0.000 1.908 63 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 63 A C 1.935 179.598 177.584 0.131 0.000 1.181 63 A CA 1.692 53.772 52.037 0.072 0.000 0.627 63 A CB -0.421 18.613 19.000 0.057 0.000 0.818 63 A HN 0.174 nan 8.150 nan 0.000 0.445 64 E N -0.890 119.384 120.200 0.123 0.000 2.152 64 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 64 E C 2.086 178.797 176.600 0.186 0.000 0.983 64 E CA 1.074 57.590 56.400 0.192 0.000 0.818 64 E CB -0.054 29.717 29.700 0.118 0.000 0.758 64 E HN 0.654 nan 8.360 nan 0.000 0.467 65 K N 0.844 121.306 120.400 0.104 0.000 2.057 65 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 65 K C 2.038 178.691 176.600 0.089 0.000 1.050 65 K CA 0.823 57.155 56.287 0.075 0.000 0.935 65 K CB 0.027 32.547 32.500 0.033 0.000 0.715 65 K HN 0.088 nan 8.250 nan 0.000 0.439 66 L N 0.113 121.381 121.223 0.075 0.000 2.083 66 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 66 L C 2.358 179.368 176.870 0.232 0.000 1.083 66 L CA 1.203 56.064 54.840 0.036 0.000 0.752 66 L CB -0.419 41.559 42.059 -0.135 0.000 0.899 66 L HN 0.247 nan 8.230 nan 0.000 0.433 67 F N 0.780 120.819 119.950 0.150 0.000 2.146 67 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 67 F C 2.514 178.499 175.800 0.308 0.000 1.096 67 F CA 1.213 59.372 58.000 0.265 0.000 1.275 67 F CB -0.038 39.104 39.000 0.237 0.000 1.008 67 F HN 0.121 nan 8.300 nan 0.000 0.480 68 N N 0.710 119.531 118.700 0.203 0.000 2.043 68 N HA -0.236 4.503 4.740 -0.002 0.000 0.193 68 N C 1.769 177.344 175.510 0.108 0.000 1.037 68 N CA 1.857 54.989 53.050 0.138 0.000 0.851 68 N CB -0.621 37.923 38.487 0.096 0.000 1.027 68 N HN 0.502 nan 8.380 nan 0.000 0.422 69 Q N 0.203 120.067 119.800 0.107 0.000 2.135 69 Q HA -0.132 4.207 4.340 -0.002 0.000 0.204 69 Q C 1.145 177.203 176.000 0.096 0.000 0.981 69 Q CA 1.161 57.014 55.803 0.084 0.000 0.856 69 Q CB -0.017 28.764 28.738 0.071 0.000 0.902 69 Q HN 0.356 nan 8.270 nan 0.000 0.425 70 D N -0.320 120.176 120.400 0.161 0.000 2.117 70 D HA -0.107 4.532 4.640 -0.002 0.000 0.198 70 D C 1.936 178.363 176.300 0.211 0.000 0.982 70 D CA 0.868 54.992 54.000 0.207 0.000 0.828 70 D CB -0.057 40.964 40.800 0.369 0.000 0.967 70 D HN 0.052 nan 8.370 nan 0.000 0.464 71 V N 1.047 121.008 119.914 0.079 0.000 2.358 71 V HA -0.198 3.921 4.120 -0.002 0.000 0.246 71 V C 2.093 178.145 176.094 -0.070 0.000 1.047 71 V CA 1.633 63.855 62.300 -0.129 0.000 1.035 71 V CB -0.386 31.008 31.823 -0.714 0.000 0.658 71 V HN 0.083 nan 8.190 nan 0.000 0.452 72 D N 0.545 120.939 120.400 -0.011 0.000 2.117 72 D HA -0.137 4.502 4.640 -0.002 0.000 0.197 72 D C 2.111 178.411 176.300 0.001 0.000 0.987 72 D CA 1.575 55.579 54.000 0.006 0.000 0.829 72 D CB -0.094 40.728 40.800 0.038 0.000 0.961 72 D HN 0.362 nan 8.370 nan 0.000 0.460 73 A N 0.315 123.146 122.820 0.018 0.000 1.969 73 A HA 0.112 4.431 4.320 -0.002 0.000 0.218 73 A C 2.344 179.923 177.584 -0.008 0.000 1.169 73 A CA 1.914 53.953 52.037 0.003 0.000 0.635 73 A CB -0.846 18.158 19.000 0.008 0.000 0.810 73 A HN 0.299 nan 8.150 nan 0.000 0.445 74 A N -0.689 122.143 122.820 0.020 0.000 1.933 74 A HA 0.006 4.325 4.320 -0.002 0.000 0.218 74 A C 2.238 179.811 177.584 -0.018 0.000 1.175 74 A CA 1.624 53.678 52.037 0.028 0.000 0.628 74 A CB -0.935 18.144 19.000 0.132 0.000 0.814 74 A HN 0.373 nan 8.150 nan 0.000 0.444 75 V N -0.054 119.835 119.914 -0.041 0.000 2.287 75 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 75 V C 2.716 178.723 176.094 -0.145 0.000 1.053 75 V CA 2.431 64.678 62.300 -0.087 0.000 1.027 75 V CB -0.606 31.176 31.823 -0.068 0.000 0.646 75 V HN 0.567 nan 8.190 nan 0.000 0.447 76 R N -0.584 119.859 120.500 -0.094 0.000 2.092 76 R HA -0.088 4.251 4.340 -0.002 0.000 0.231 76 R C 2.348 178.588 176.300 -0.100 0.000 1.119 76 R CA 1.257 57.299 56.100 -0.097 0.000 0.970 76 R CB -0.772 29.494 30.300 -0.057 0.000 0.864 76 R HN 0.615 nan 8.270 nan 0.000 0.440 77 G N 0.519 109.273 108.800 -0.076 0.000 2.432 77 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.219 77 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.219 77 G C 1.490 176.338 174.900 -0.086 0.000 1.135 77 G CA 0.832 45.893 45.100 -0.066 0.000 0.767 77 G HN 0.408 nan 8.290 nan 0.000 0.550 78 A N 0.606 123.349 122.820 -0.129 0.000 1.902 78 A HA 0.107 4.426 4.320 -0.002 0.000 0.217 78 A C 2.399 179.816 177.584 -0.278 0.000 1.181 78 A CA 1.239 53.167 52.037 -0.182 0.000 0.623 78 A CB -0.338 18.524 19.000 -0.230 0.000 0.818 78 A HN 0.355 nan 8.150 nan 0.000 0.443 79 L N -1.745 119.274 121.223 -0.341 0.000 2.179 79 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 79 L C 2.832 179.626 176.870 -0.127 0.000 1.096 79 L CA 0.878 55.555 54.840 -0.271 0.000 0.779 79 L CB -0.502 41.405 42.059 -0.254 0.000 0.922 79 L HN 0.367 nan 8.230 nan 0.000 0.443 80 R N 0.277 120.715 120.500 -0.103 0.000 2.055 80 R HA -0.035 4.304 4.340 -0.002 0.000 0.226 80 R C 1.154 177.428 176.300 -0.043 0.000 1.135 80 R CA 0.240 56.303 56.100 -0.061 0.000 0.959 80 R CB -0.113 30.153 30.300 -0.056 0.000 0.854 80 R HN 0.301 nan 8.270 nan 0.000 0.431 81 N N 0.578 119.253 118.700 -0.042 0.000 2.407 81 N HA -0.092 4.647 4.740 -0.002 0.000 0.250 81 N C 0.441 175.944 175.510 -0.013 0.000 1.236 81 N CA 0.532 53.568 53.050 -0.024 0.000 0.879 81 N CB 1.430 39.905 38.487 -0.021 0.000 1.088 81 N HN 0.214 nan 8.380 nan 0.000 0.450 82 A N 4.421 127.238 122.820 -0.006 0.000 1.968 82 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 82 A C 1.950 179.539 177.584 0.008 0.000 1.169 82 A CA 1.227 53.264 52.037 0.001 0.000 0.638 82 A CB -0.058 18.943 19.000 0.000 0.000 0.812 82 A HN 0.778 nan 8.150 nan 0.000 0.446 83 K N -0.304 120.102 120.400 0.009 0.000 2.296 83 K HA 0.158 4.477 4.320 -0.002 0.000 0.200 83 K C 1.544 178.159 176.600 0.025 0.000 1.048 83 K CA 0.683 56.980 56.287 0.016 0.000 0.966 83 K CB -0.170 32.339 32.500 0.016 0.000 0.754 83 K HN 0.513 nan 8.250 nan 0.000 0.466 84 L N 0.199 121.437 121.223 0.024 0.000 2.145 84 L HA 0.019 4.358 4.340 -0.002 0.000 0.201 84 L C 2.314 179.235 176.870 0.086 0.000 1.075 84 L CA 0.711 55.579 54.840 0.047 0.000 0.773 84 L CB -0.453 41.626 42.059 0.033 0.000 0.936 84 L HN -0.009 nan 8.230 nan 0.000 0.451 85 K N 0.478 120.909 120.400 0.051 0.000 2.071 85 K HA -0.226 4.093 4.320 -0.002 0.000 0.217 85 K C -0.353 176.324 176.600 0.128 0.000 1.054 85 K CA 2.409 58.739 56.287 0.072 0.000 0.937 85 K CB -1.115 31.401 32.500 0.027 0.000 0.719 85 K HN 0.221 nan 8.250 nan 0.000 0.454 86 P HA -0.116 nan 4.420 nan 0.000 0.216 86 P C 1.595 178.947 177.300 0.087 0.000 1.150 86 P CA 1.153 64.297 63.100 0.074 0.000 0.837 86 P CB -0.061 31.665 31.700 0.043 0.000 0.786 87 V N -1.140 118.830 119.914 0.094 0.000 2.323 87 V HA -0.243 3.876 4.120 -0.002 0.000 0.244 87 V C 2.545 178.702 176.094 0.106 0.000 1.041 87 V CA 1.589 63.940 62.300 0.085 0.000 1.025 87 V CB -1.588 30.278 31.823 0.070 0.000 0.656 87 V HN -0.029 nan 8.190 nan 0.000 0.451 88 Y N 1.664 121.991 120.300 0.046 0.000 2.114 88 Y HA -0.299 4.249 4.550 -0.003 0.000 0.282 88 Y C 2.348 178.277 175.900 0.050 0.000 1.165 88 Y CA 2.244 60.376 58.100 0.052 0.000 1.148 88 Y CB -0.327 38.153 38.460 0.034 0.000 0.972 88 Y HN 0.294 nan 8.280 nan 0.000 0.504 89 D N -0.845 119.679 120.400 0.206 0.000 2.178 89 D HA -0.137 4.502 4.640 -0.002 0.000 0.202 89 D C 2.333 178.654 176.300 0.035 0.000 0.974 89 D CA 1.538 55.621 54.000 0.137 0.000 0.841 89 D CB -0.371 40.517 40.800 0.148 0.000 0.953 89 D HN 0.503 nan 8.370 nan 0.000 0.478 90 S N -0.616 115.105 115.700 0.035 0.000 2.527 90 S HA 0.046 4.515 4.470 -0.002 0.000 0.222 90 S C 1.020 175.643 174.600 0.039 0.000 0.985 90 S CA -0.133 58.088 58.200 0.036 0.000 0.921 90 S CB -0.120 63.106 63.200 0.044 0.000 0.772 90 S HN 0.079 nan 8.310 nan 0.000 0.529 91 L N 2.389 123.600 121.223 -0.021 0.000 2.421 91 L HA 0.428 4.767 4.340 -0.002 0.000 0.263 91 L C 0.343 177.165 176.870 -0.081 0.000 1.122 91 L CA -0.974 53.857 54.840 -0.015 0.000 0.804 91 L CB 0.497 42.514 42.059 -0.069 0.000 1.150 91 L HN 0.304 nan 8.230 nan 0.000 0.457 92 D N 0.255 120.613 120.400 -0.070 0.000 2.398 92 D HA 0.245 4.884 4.640 -0.002 0.000 0.247 92 D C 0.936 177.142 176.300 -0.157 0.000 1.227 92 D CA -0.026 53.913 54.000 -0.102 0.000 0.980 92 D CB 0.889 41.623 40.800 -0.110 0.000 1.106 92 D HN 0.550 nan 8.370 nan 0.000 0.493 93 A N 0.317 123.061 122.820 -0.127 0.000 1.917 93 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 93 A C 2.169 179.647 177.584 -0.178 0.000 1.182 93 A CA 1.847 53.817 52.037 -0.113 0.000 0.633 93 A CB -1.144 17.840 19.000 -0.027 0.000 0.819 93 A HN 0.447 nan 8.150 nan 0.000 0.448 94 V N -0.254 119.477 119.914 -0.305 0.000 2.307 94 V HA -0.228 3.891 4.120 -0.002 0.000 0.245 94 V C 2.581 178.350 176.094 -0.541 0.000 1.045 94 V CA 2.104 64.045 62.300 -0.600 0.000 1.024 94 V CB -0.839 30.483 31.823 -0.835 0.000 0.651 94 V HN 0.511 nan 8.190 nan 0.000 0.449 95 R N -0.180 120.078 120.500 -0.402 0.000 2.120 95 R HA -0.094 4.245 4.340 -0.002 0.000 0.234 95 R C 2.544 178.724 176.300 -0.201 0.000 1.123 95 R CA 1.186 57.098 56.100 -0.314 0.000 0.975 95 R CB -0.327 29.862 30.300 -0.184 0.000 0.866 95 R HN 0.495 nan 8.270 nan 0.000 0.446 96 R N 0.399 120.771 120.500 -0.212 0.000 2.091 96 R HA -0.123 4.216 4.340 -0.002 0.000 0.238 96 R C 2.362 178.618 176.300 -0.074 0.000 1.136 96 R CA 1.483 57.458 56.100 -0.208 0.000 0.959 96 R CB -0.456 29.630 30.300 -0.357 0.000 0.856 96 R HN 0.204 nan 8.270 nan 0.000 0.437 97 A N 1.392 124.138 122.820 -0.123 0.000 1.908 97 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 97 A C 2.404 179.900 177.584 -0.145 0.000 1.181 97 A CA 1.857 53.850 52.037 -0.073 0.000 0.627 97 A CB -0.680 18.333 19.000 0.022 0.000 0.818 97 A HN 0.427 nan 8.150 nan 0.000 0.445 98 A N -0.786 121.826 122.820 -0.347 0.000 1.933 98 A HA -0.027 4.292 4.320 -0.002 0.000 0.218 98 A C 2.147 179.578 177.584 -0.254 0.000 1.175 98 A CA 1.731 53.427 52.037 -0.568 0.000 0.628 98 A CB -0.553 17.578 19.000 -1.447 0.000 0.814 98 A HN 0.633 nan 8.150 nan 0.000 0.444 99 L N 0.059 121.295 121.223 0.021 0.000 2.027 99 L HA -0.081 4.258 4.340 -0.002 0.000 0.206 99 L C 2.288 179.239 176.870 0.135 0.000 1.074 99 L CA 1.665 56.667 54.840 0.271 0.000 0.745 99 L CB -0.374 41.870 42.059 0.307 0.000 0.898 99 L HN 0.440 nan 8.230 nan 0.000 0.433 100 I N -0.120 120.516 120.570 0.110 0.000 2.194 100 I HA -0.368 3.801 4.170 -0.002 0.000 0.246 100 I C 2.382 178.541 176.117 0.069 0.000 1.093 100 I CA 1.602 62.950 61.300 0.080 0.000 1.355 100 I CB -0.775 37.259 38.000 0.057 0.000 1.046 100 I HN 0.496 nan 8.210 nan 0.000 0.413 101 N N 1.485 120.204 118.700 0.031 0.000 2.060 101 N HA -0.240 4.499 4.740 -0.002 0.000 0.195 101 N C 1.926 177.513 175.510 0.127 0.000 1.028 101 N CA 1.986 55.070 53.050 0.056 0.000 0.861 101 N CB -0.160 38.356 38.487 0.048 0.000 1.029 101 N HN 0.317 nan 8.380 nan 0.000 0.428 102 M N -0.125 119.513 119.600 0.064 0.000 2.132 102 M HA -0.124 4.355 4.480 -0.002 0.000 0.263 102 M C 2.234 178.506 176.300 -0.047 0.000 1.065 102 M CA 1.006 56.274 55.300 -0.054 0.000 1.122 102 M CB -0.132 32.339 32.600 -0.216 0.000 1.365 102 M HN -0.047 nan 8.290 nan 0.000 0.411 103 V N -0.001 119.918 119.914 0.007 0.000 2.332 103 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 103 V C 2.102 178.242 176.094 0.077 0.000 1.055 103 V CA 1.950 64.259 62.300 0.015 0.000 1.038 103 V CB -0.826 31.011 31.823 0.022 0.000 0.651 103 V HN 0.377 nan 8.190 nan 0.000 0.450 104 F N 0.562 120.503 119.950 -0.015 0.000 2.075 104 F HA -0.237 4.289 4.527 -0.002 0.000 0.297 104 F C 2.652 178.474 175.800 0.036 0.000 1.113 104 F CA 2.409 60.420 58.000 0.018 0.000 1.218 104 F CB -0.289 38.737 39.000 0.044 0.000 0.984 104 F HN 0.087 nan 8.300 nan 0.000 0.472 105 Q N -0.015 119.994 119.800 0.349 0.000 2.050 105 Q HA -0.227 4.112 4.340 -0.002 0.000 0.202 105 Q C 1.924 177.968 176.000 0.073 0.000 0.980 105 Q CA 2.175 58.120 55.803 0.238 0.000 0.840 105 Q CB -0.129 28.772 28.738 0.272 0.000 0.898 105 Q HN 0.646 nan 8.270 nan 0.000 0.424 106 M N -2.402 117.195 119.600 -0.005 0.000 2.347 106 M HA 0.365 4.844 4.480 -0.002 0.000 0.324 106 M C 0.260 176.528 176.300 -0.052 0.000 1.028 106 M CA 0.513 55.789 55.300 -0.039 0.000 0.988 106 M CB 1.419 33.952 32.600 -0.111 0.000 1.528 106 M HN 0.115 nan 8.290 nan 0.000 0.550 107 G N 2.678 111.442 108.800 -0.060 0.000 2.785 107 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.685 107 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.685 107 G C 0.071 174.937 174.900 -0.056 0.000 1.480 107 G CA 0.193 45.257 45.100 -0.060 0.000 0.915 107 G HN 0.821 nan 8.290 nan 0.000 0.576 108 E N -0.713 119.459 120.200 -0.046 0.000 2.153 108 E HA -0.137 4.212 4.350 -0.002 0.000 0.194 108 E C 2.088 178.671 176.600 -0.029 0.000 0.988 108 E CA 2.073 58.450 56.400 -0.038 0.000 0.811 108 E CB -0.298 29.382 29.700 -0.034 0.000 0.746 108 E HN 0.538 nan 8.360 nan 0.000 0.466 109 T N 0.309 114.849 114.554 -0.023 0.000 2.851 109 T HA 0.014 4.363 4.350 -0.002 0.000 0.262 109 T C 1.859 176.566 174.700 0.011 0.000 1.043 109 T CA 0.978 63.075 62.100 -0.006 0.000 1.140 109 T CB -0.521 68.342 68.868 -0.008 0.000 0.872 109 T HN 0.453 nan 8.240 nan 0.000 0.446 110 G N 1.679 110.478 108.800 -0.002 0.000 2.459 110 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.217 110 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.217 110 G C 1.688 176.600 174.900 0.020 0.000 1.183 110 G CA 1.241 46.356 45.100 0.025 0.000 0.776 110 G HN 0.443 nan 8.290 nan 0.000 0.552 111 V N 1.691 121.536 119.914 -0.114 0.000 2.343 111 V HA -0.100 4.019 4.120 -0.002 0.000 0.247 111 V C 3.329 179.407 176.094 -0.027 0.000 1.051 111 V CA 1.839 64.013 62.300 -0.210 0.000 1.036 111 V CB -1.156 30.526 31.823 -0.236 0.000 0.654 111 V HN 0.475 nan 8.190 nan 0.000 0.451 112 A N 0.968 123.791 122.820 0.005 0.000 2.042 112 A HA -0.164 4.155 4.320 -0.002 0.000 0.222 112 A C 2.313 179.944 177.584 0.078 0.000 1.167 112 A CA 1.952 54.009 52.037 0.032 0.000 0.649 112 A CB -1.132 17.878 19.000 0.017 0.000 0.809 112 A HN 0.587 nan 8.150 nan 0.000 0.457 113 G N -1.951 106.929 108.800 0.134 0.000 2.534 113 G HA2 0.014 3.973 3.960 -0.002 0.000 0.217 113 G HA3 0.014 3.973 3.960 -0.002 0.000 0.217 113 G C 0.642 175.654 174.900 0.186 0.000 1.128 113 G CA 0.116 45.309 45.100 0.156 0.000 0.784 113 G HN 0.488 nan 8.290 nan 0.000 0.542 114 F N 2.083 122.009 119.950 -0.041 0.000 2.733 114 F HA 0.174 4.699 4.527 -0.003 0.000 0.344 114 F C 2.005 177.780 175.800 -0.042 0.000 1.179 114 F CA -0.637 57.337 58.000 -0.042 0.000 1.316 114 F CB -0.002 38.954 39.000 -0.073 0.000 1.577 114 F HN -0.049 nan 8.300 nan 0.000 0.591 115 T N -0.093 114.508 114.554 0.077 0.000 2.565 115 T HA -0.289 4.060 4.350 -0.002 0.000 0.265 115 T C 1.983 176.692 174.700 0.015 0.000 1.082 115 T CA 1.909 64.029 62.100 0.034 0.000 1.173 115 T CB -0.141 68.731 68.868 0.008 0.000 0.864 115 T HN 0.402 nan 8.240 nan 0.000 0.425 116 N N 0.935 119.633 118.700 -0.002 0.000 2.104 116 N HA -0.053 4.686 4.740 -0.002 0.000 0.190 116 N C 2.227 177.732 175.510 -0.009 0.000 1.024 116 N CA 1.187 54.228 53.050 -0.014 0.000 0.853 116 N CB -0.645 37.826 38.487 -0.027 0.000 1.008 116 N HN 0.284 nan 8.380 nan 0.000 0.424 117 S N 1.309 117.020 115.700 0.019 0.000 2.368 117 S HA 0.021 4.489 4.470 -0.002 0.000 0.225 117 S C 2.187 176.771 174.600 -0.026 0.000 1.030 117 S CA 0.622 58.835 58.200 0.022 0.000 0.999 117 S CB -0.274 62.998 63.200 0.121 0.000 0.844 117 S HN 0.231 nan 8.310 nan 0.000 0.459 118 L N 1.363 122.584 121.223 -0.005 0.000 2.012 118 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 118 L C 2.770 179.620 176.870 -0.034 0.000 1.073 118 L CA 1.614 56.439 54.840 -0.026 0.000 0.748 118 L CB -0.565 41.498 42.059 0.006 0.000 0.891 118 L HN 0.310 nan 8.230 nan 0.000 0.431 119 R N 0.489 120.972 120.500 -0.029 0.000 2.081 119 R HA -0.179 4.160 4.340 -0.002 0.000 0.235 119 R C 2.243 178.499 176.300 -0.074 0.000 1.131 119 R CA 1.596 57.670 56.100 -0.042 0.000 0.960 119 R CB -0.283 29.996 30.300 -0.035 0.000 0.856 119 R HN 0.284 nan 8.270 nan 0.000 0.436 120 M N 0.800 120.353 119.600 -0.078 0.000 2.108 120 M HA -0.176 4.303 4.480 -0.002 0.000 0.261 120 M C 2.290 178.488 176.300 -0.169 0.000 1.066 120 M CA 1.681 56.913 55.300 -0.114 0.000 1.107 120 M CB -0.177 32.376 32.600 -0.079 0.000 1.356 120 M HN 0.205 nan 8.290 nan 0.000 0.406 121 L N -0.656 120.500 121.223 -0.111 0.000 2.017 121 L HA -0.249 4.090 4.340 -0.002 0.000 0.208 121 L C 2.608 179.416 176.870 -0.103 0.000 1.073 121 L CA 1.494 56.302 54.840 -0.052 0.000 0.745 121 L CB -0.762 41.276 42.059 -0.035 0.000 0.894 121 L HN 0.381 nan 8.230 nan 0.000 0.432 122 Q N 0.055 119.811 119.800 -0.074 0.000 2.135 122 Q HA -0.284 4.055 4.340 -0.002 0.000 0.204 122 Q C 2.102 178.022 176.000 -0.134 0.000 0.981 122 Q CA 1.726 57.492 55.803 -0.061 0.000 0.856 122 Q CB 0.029 28.744 28.738 -0.037 0.000 0.902 122 Q HN 0.503 nan 8.270 nan 0.000 0.425 123 Q N -0.246 119.438 119.800 -0.193 0.000 2.472 123 Q HA -0.012 4.327 4.340 -0.002 0.000 0.208 123 Q C -0.351 175.405 176.000 -0.407 0.000 0.958 123 Q CA 0.397 56.061 55.803 -0.232 0.000 0.932 123 Q CB 0.393 29.017 28.738 -0.191 0.000 1.007 123 Q HN 0.202 nan 8.270 nan 0.000 0.508 124 K N -0.153 119.823 120.400 -0.706 0.000 3.192 124 K HA -0.205 4.114 4.320 -0.002 0.000 0.278 124 K C -0.641 175.006 176.600 -1.589 0.000 1.164 124 K CA 0.464 55.811 56.287 -1.567 0.000 0.816 124 K CB -1.252 30.741 32.500 -0.845 0.000 1.256 124 K HN 0.210 nan 8.250 nan 0.000 0.497 125 R N 0.356 120.285 120.500 -0.951 0.000 3.956 125 R HA 0.110 4.449 4.340 -0.002 0.000 0.237 125 R C 0.831 176.966 176.300 -0.276 0.000 1.552 125 R CA -0.326 55.470 56.100 -0.507 0.000 1.529 125 R CB -0.227 29.910 30.300 -0.272 0.000 1.376 125 R HN 0.273 nan 8.270 nan 0.000 0.733 126 W N 0.487 121.789 121.300 0.003 0.000 2.301 126 W HA -0.260 4.399 4.660 -0.000 0.000 0.325 126 W C 1.310 177.843 176.519 0.025 0.000 1.250 126 W CA 0.537 57.895 57.345 0.021 0.000 1.261 126 W CB -0.166 29.314 29.460 0.034 0.000 1.157 126 W HN 0.332 nan 8.180 nan 0.000 0.473 127 D N 0.210 120.742 120.400 0.220 0.000 2.117 127 D HA -0.156 4.483 4.640 -0.002 0.000 0.197 127 D C 1.826 178.173 176.300 0.078 0.000 0.987 127 D CA 1.754 55.830 54.000 0.127 0.000 0.829 127 D CB -0.584 40.267 40.800 0.085 0.000 0.961 127 D HN 0.325 nan 8.370 nan 0.000 0.460 128 E N 0.735 120.959 120.200 0.039 0.000 2.047 128 E HA -0.083 4.266 4.350 -0.002 0.000 0.191 128 E C 2.136 178.752 176.600 0.025 0.000 0.987 128 E CA 1.117 57.525 56.400 0.013 0.000 0.799 128 E CB -0.153 29.534 29.700 -0.022 0.000 0.752 128 E HN 0.202 nan 8.360 nan 0.000 0.449 129 A N 1.537 124.379 122.820 0.037 0.000 1.940 129 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 129 A C 2.402 180.038 177.584 0.086 0.000 1.176 129 A CA 1.808 53.871 52.037 0.044 0.000 0.631 129 A CB -0.780 18.245 19.000 0.043 0.000 0.814 129 A HN 0.299 nan 8.150 nan 0.000 0.446 130 A N -0.715 122.179 122.820 0.124 0.000 1.902 130 A HA 0.010 4.329 4.320 -0.002 0.000 0.217 130 A C 2.246 179.869 177.584 0.066 0.000 1.181 130 A CA 1.751 53.868 52.037 0.135 0.000 0.623 130 A CB -0.893 18.195 19.000 0.147 0.000 0.818 130 A HN 0.377 nan 8.150 nan 0.000 0.443 131 V N 1.078 121.011 119.914 0.033 0.000 2.295 131 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 131 V C 2.519 178.599 176.094 -0.023 0.000 1.049 131 V CA 2.158 64.448 62.300 -0.016 0.000 1.024 131 V CB -0.898 30.918 31.823 -0.012 0.000 0.648 131 V HN 0.750 nan 8.190 nan 0.000 0.447 132 N N 0.149 118.854 118.700 0.008 0.000 2.120 132 N HA -0.160 4.579 4.740 -0.002 0.000 0.188 132 N C 1.933 177.475 175.510 0.052 0.000 1.024 132 N CA 1.530 54.586 53.050 0.010 0.000 0.852 132 N CB -0.109 38.384 38.487 0.010 0.000 1.003 132 N HN 0.420 nan 8.380 nan 0.000 0.424 133 L N 0.861 122.163 121.223 0.130 0.000 2.127 133 L HA -0.147 4.192 4.340 -0.002 0.000 0.211 133 L C 2.521 179.554 176.870 0.272 0.000 1.089 133 L CA 1.212 56.240 54.840 0.313 0.000 0.757 133 L CB -0.382 41.921 42.059 0.407 0.000 0.899 133 L HN 0.205 nan 8.230 nan 0.000 0.434 134 A N -0.343 122.466 122.820 -0.018 0.000 2.067 134 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 134 A C 1.334 178.731 177.584 -0.312 0.000 1.158 134 A CA 0.815 52.575 52.037 -0.462 0.000 0.661 134 A CB -0.289 18.267 19.000 -0.741 0.000 0.801 134 A HN 0.298 nan 8.150 nan 0.000 0.452 135 K N 1.805 122.149 120.400 -0.094 0.000 2.480 135 K HA 0.230 4.549 4.320 -0.002 0.000 0.241 135 K C -0.542 176.073 176.600 0.025 0.000 1.261 135 K CA 0.284 56.550 56.287 -0.035 0.000 1.193 135 K CB -0.237 32.237 32.500 -0.044 0.000 1.598 135 K HN 0.490 nan 8.250 nan 0.000 0.278 136 S N -1.096 114.686 115.700 0.137 0.000 2.550 136 S HA 0.278 4.747 4.470 -0.002 0.000 0.270 136 S C 0.567 175.327 174.600 0.266 0.000 1.145 136 S CA -1.206 57.105 58.200 0.185 0.000 0.852 136 S CB 2.017 65.430 63.200 0.355 0.000 1.119 136 S HN 0.493 nan 8.310 nan 0.000 0.465 137 R N 0.038 120.672 120.500 0.223 0.000 2.091 137 R HA -0.139 4.200 4.340 -0.002 0.000 0.238 137 R C 1.839 178.316 176.300 0.295 0.000 1.136 137 R CA 2.091 58.320 56.100 0.215 0.000 0.959 137 R CB -0.526 29.879 30.300 0.174 0.000 0.856 137 R HN 0.792 nan 8.270 nan 0.000 0.437 138 W N 0.810 122.242 121.300 0.221 0.000 2.302 138 W HA -0.332 4.328 4.660 -0.000 0.000 0.320 138 W C 1.911 178.547 176.519 0.196 0.000 1.241 138 W CA 2.056 59.547 57.345 0.243 0.000 1.264 138 W CB -1.106 28.590 29.460 0.394 0.000 1.154 138 W HN 0.218 nan 8.180 nan 0.000 0.483 139 Y N 1.627 121.910 120.300 -0.028 0.000 2.128 139 Y HA -0.278 4.271 4.550 -0.002 0.000 0.284 139 Y C 2.204 178.021 175.900 -0.139 0.000 1.154 139 Y CA 2.830 60.773 58.100 -0.263 0.000 1.149 139 Y CB -1.037 37.389 38.460 -0.057 0.000 0.976 139 Y HN 0.062 nan 8.280 nan 0.000 0.505 140 N N -0.700 118.041 118.700 0.068 0.000 2.309 140 N HA -0.161 4.578 4.740 -0.002 0.000 0.182 140 N C 1.627 177.084 175.510 -0.089 0.000 1.018 140 N CA 1.213 54.255 53.050 -0.014 0.000 0.876 140 N CB -0.050 38.498 38.487 0.101 0.000 0.972 140 N HN 0.373 nan 8.380 nan 0.000 0.434 141 Q N -0.429 119.339 119.800 -0.053 0.000 2.123 141 Q HA 0.057 4.396 4.340 -0.002 0.000 0.196 141 Q C 0.590 176.527 176.000 -0.105 0.000 0.958 141 Q CA 1.080 56.856 55.803 -0.045 0.000 0.841 141 Q CB -0.057 28.700 28.738 0.032 0.000 0.915 141 Q HN 0.426 nan 8.270 nan 0.000 0.455 142 T N -1.522 112.924 114.554 -0.180 0.000 3.466 142 T HA 0.295 4.644 4.350 -0.002 0.000 0.297 142 T C -2.246 172.212 174.700 -0.403 0.000 1.640 142 T CA -1.671 60.301 62.100 -0.213 0.000 1.631 142 T CB 1.226 70.033 68.868 -0.103 0.000 0.928 142 T HN -0.101 nan 8.240 nan 0.000 0.688 143 P HA -0.109 nan 4.420 nan 0.000 0.215 143 P C 1.202 178.231 177.300 -0.451 0.000 1.153 143 P CA 1.176 63.869 63.100 -0.678 0.000 0.853 143 P CB 0.214 31.565 31.700 -0.582 0.000 0.788 144 N N -0.439 118.096 118.700 -0.274 0.000 2.142 144 N HA -0.113 4.626 4.740 -0.002 0.000 0.186 144 N C 1.999 177.409 175.510 -0.168 0.000 1.023 144 N CA 0.824 53.762 53.050 -0.187 0.000 0.852 144 N CB -0.781 37.628 38.487 -0.129 0.000 0.998 144 N HN 0.132 nan 8.380 nan 0.000 0.424 145 R N 1.053 121.462 120.500 -0.151 0.000 2.066 145 R HA 0.011 4.350 4.340 -0.002 0.000 0.232 145 R C 1.945 178.183 176.300 -0.104 0.000 1.131 145 R CA 1.282 57.338 56.100 -0.073 0.000 0.955 145 R CB -0.349 29.958 30.300 0.012 0.000 0.851 145 R HN 0.165 nan 8.270 nan 0.000 0.432 146 A N 1.509 124.116 122.820 -0.355 0.000 1.892 146 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 146 A C 2.122 179.595 177.584 -0.185 0.000 1.188 146 A CA 2.051 53.702 52.037 -0.643 0.000 0.631 146 A CB -0.477 17.749 19.000 -1.290 0.000 0.822 146 A HN 0.347 nan 8.150 nan 0.000 0.447 147 K N -0.681 119.644 120.400 -0.125 0.000 2.113 147 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 147 K C 2.316 178.921 176.600 0.010 0.000 1.047 147 K CA 1.800 58.095 56.287 0.013 0.000 0.928 147 K CB -0.188 32.303 32.500 -0.016 0.000 0.716 147 K HN 0.466 nan 8.250 nan 0.000 0.446 148 R N -0.050 120.420 120.500 -0.051 0.000 2.073 148 R HA -0.102 4.237 4.340 -0.002 0.000 0.234 148 R C 2.235 178.582 176.300 0.078 0.000 1.134 148 R CA 1.474 57.518 56.100 -0.093 0.000 0.952 148 R CB -0.428 29.675 30.300 -0.328 0.000 0.850 148 R HN 0.037 nan 8.270 nan 0.000 0.433 149 V N 1.356 121.376 119.914 0.177 0.000 2.427 149 V HA -0.207 3.912 4.120 -0.002 0.000 0.248 149 V C 2.253 178.459 176.094 0.186 0.000 1.051 149 V CA 1.551 63.980 62.300 0.215 0.000 1.048 149 V CB -0.372 31.701 31.823 0.417 0.000 0.666 149 V HN 0.267 nan 8.190 nan 0.000 0.456 150 I N 0.204 120.961 120.570 0.311 0.000 2.208 150 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 150 I C 2.470 178.720 176.117 0.222 0.000 1.097 150 I CA 1.904 63.417 61.300 0.355 0.000 1.363 150 I CB -0.538 37.643 38.000 0.303 0.000 1.051 150 I HN 0.312 nan 8.210 nan 0.000 0.413 151 T N -0.381 114.241 114.554 0.113 0.000 2.904 151 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 151 T C 1.870 176.567 174.700 -0.004 0.000 1.059 151 T CA 1.646 63.779 62.100 0.055 0.000 1.137 151 T CB -0.252 68.631 68.868 0.024 0.000 0.879 151 T HN 0.365 nan 8.240 nan 0.000 0.467 152 T N 1.645 116.176 114.554 -0.037 0.000 2.708 152 T HA -0.016 4.333 4.350 -0.002 0.000 0.266 152 T C 1.576 176.123 174.700 -0.255 0.000 1.037 152 T CA 1.136 63.120 62.100 -0.192 0.000 1.146 152 T CB -0.561 68.168 68.868 -0.233 0.000 0.865 152 T HN 0.393 nan 8.240 nan 0.000 0.435 153 F N 0.866 120.763 119.950 -0.087 0.000 2.186 153 F HA -0.007 4.520 4.527 -0.001 0.000 0.299 153 F C 2.819 178.505 175.800 -0.189 0.000 1.090 153 F CA 0.748 58.676 58.000 -0.119 0.000 1.307 153 F CB -0.088 38.948 39.000 0.059 0.000 1.019 153 F HN -0.036 nan 8.300 nan 0.000 0.489 154 R N 0.085 120.649 120.500 0.107 0.000 2.062 154 R HA -0.154 4.185 4.340 -0.002 0.000 0.231 154 R C 2.303 178.527 176.300 -0.126 0.000 1.136 154 R CA 2.112 58.252 56.100 0.067 0.000 0.948 154 R CB -0.439 29.919 30.300 0.098 0.000 0.845 154 R HN 0.345 nan 8.270 nan 0.000 0.430 155 T N -4.437 110.021 114.554 -0.161 0.000 3.040 155 T HA 0.164 4.513 4.350 -0.002 0.000 0.252 155 T C 1.348 175.863 174.700 -0.309 0.000 1.064 155 T CA 0.620 62.605 62.100 -0.192 0.000 1.110 155 T CB 0.537 69.340 68.868 -0.109 0.000 0.921 155 T HN 0.403 nan 8.240 nan 0.000 0.480 156 G N 1.791 110.357 108.800 -0.391 0.000 2.153 156 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.252 156 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.252 156 G C 0.257 174.927 174.900 -0.383 0.000 0.994 156 G CA 0.869 45.702 45.100 -0.444 0.000 0.698 156 G HN 1.239 nan 8.290 nan 0.000 0.521 157 T N -4.530 109.833 114.554 -0.318 0.000 2.883 157 T HA 0.582 4.931 4.350 -0.002 0.000 0.284 157 T C 0.465 175.005 174.700 -0.266 0.000 1.041 157 T CA -0.443 61.497 62.100 -0.267 0.000 1.007 157 T CB 1.248 70.063 68.868 -0.089 0.000 1.220 157 T HN 0.303 nan 8.240 nan 0.000 0.552 158 W N 0.456 121.755 121.300 -0.002 0.000 3.400 158 W HA 0.242 4.901 4.660 -0.001 0.000 0.347 158 W C 0.928 177.504 176.519 0.095 0.000 1.218 158 W CA -0.591 56.791 57.345 0.061 0.000 1.837 158 W CB -0.110 29.368 29.460 0.031 0.000 1.067 158 W HN 0.707 nan 8.180 nan 0.000 0.701 159 D N 0.963 121.482 120.400 0.198 0.000 2.158 159 D HA -0.229 4.410 4.640 -0.002 0.000 0.197 159 D C 2.202 178.565 176.300 0.104 0.000 0.995 159 D CA 1.756 55.834 54.000 0.130 0.000 0.846 159 D CB -0.678 40.160 40.800 0.062 0.000 0.941 159 D HN 0.240 nan 8.370 nan 0.000 0.456 160 A N -0.233 122.636 122.820 0.081 0.000 2.125 160 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 160 A C 1.306 178.767 177.584 -0.205 0.000 1.156 160 A CA 0.852 52.844 52.037 -0.074 0.000 0.671 160 A CB -0.634 18.272 19.000 -0.157 0.000 0.794 160 A HN 0.276 nan 8.150 nan 0.000 0.459 161 Y N 0.008 120.372 120.300 0.106 0.000 2.485 161 Y HA 0.213 4.762 4.550 -0.002 0.000 0.260 161 Y C 0.777 176.701 175.900 0.040 0.000 1.173 161 Y CA -0.076 58.072 58.100 0.081 0.000 1.252 161 Y CB 0.327 38.858 38.460 0.118 0.000 1.123 161 Y HN 0.193 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.480 120.400 0.133 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.334 56.287 0.079 0.000 0.838 162 K CB 0.000 32.552 32.500 0.086 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543