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 1vki_1_A DATA FIRST_RESID 5 DATA SEQUENCE SRKTATELFE FLDGLGISHT TKQHEPVFTV AESQSLRDLI PGGHTKNLFV DATA SEQUENCE KDKKDQYFVL TVEENAVVDL KSVHKTIGAA SRVSFGRPEK MLEYLGVVPG DATA SEQUENCE SVTVFGAIND TARQVTFVLD SDLLENELVN GHPLSNDQTT TIASKDLIRF DATA SEQUENCE LEATGHAPLV LKVSE 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.588 174.600 -0.020 0.000 1.055 5 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 5 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 6 R N 2.267 122.755 120.500 -0.020 0.000 2.640 6 R HA 0.230 4.569 4.340 -0.001 0.000 0.270 6 R C -0.305 175.972 176.300 -0.038 0.000 1.024 6 R CA -0.138 55.948 56.100 -0.025 0.000 1.085 6 R CB 0.246 30.532 30.300 -0.023 0.000 0.963 6 R HN 0.364 nan 8.270 nan 0.000 0.426 7 K N 1.098 121.468 120.400 -0.050 0.000 2.154 7 K HA 0.116 4.435 4.320 -0.001 0.000 0.264 7 K C 0.194 176.746 176.600 -0.081 0.000 1.008 7 K CA -0.168 56.076 56.287 -0.070 0.000 0.937 7 K CB 0.998 33.441 32.500 -0.095 0.000 1.002 7 K HN 0.626 nan 8.250 nan 0.000 0.469 8 T N -1.632 112.868 114.554 -0.090 0.000 2.847 8 T HA 0.425 4.774 4.350 -0.001 0.000 0.279 8 T C 1.309 175.891 174.700 -0.196 0.000 0.984 8 T CA -0.360 61.675 62.100 -0.108 0.000 0.988 8 T CB 1.456 70.279 68.868 -0.076 0.000 1.040 8 T HN 0.414 nan 8.240 nan 0.000 0.528 9 A N 1.136 123.814 122.820 -0.237 0.000 1.917 9 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 9 A C 2.468 179.708 177.584 -0.574 0.000 1.182 9 A CA 2.358 54.108 52.037 -0.477 0.000 0.633 9 A CB -1.877 16.930 19.000 -0.323 0.000 0.819 9 A HN 0.923 nan 8.150 nan 0.000 0.448 10 T N -0.145 114.303 114.554 -0.177 0.000 2.746 10 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 10 T C 1.749 176.426 174.700 -0.039 0.000 1.039 10 T CA 1.726 63.831 62.100 0.009 0.000 1.142 10 T CB -0.276 68.624 68.868 0.053 0.000 0.866 10 T HN 0.683 nan 8.240 nan 0.000 0.444 11 E N 0.456 120.604 120.200 -0.087 0.000 2.110 11 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 11 E C 2.111 178.670 176.600 -0.068 0.000 0.988 11 E CA 0.680 57.050 56.400 -0.050 0.000 0.804 11 E CB -0.219 29.446 29.700 -0.059 0.000 0.745 11 E HN 0.240 nan 8.360 nan 0.000 0.458 12 L N 0.353 121.435 121.223 -0.234 0.000 2.017 12 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 12 L C 1.853 178.590 176.870 -0.222 0.000 1.073 12 L CA 1.686 56.362 54.840 -0.272 0.000 0.745 12 L CB -0.450 41.272 42.059 -0.563 0.000 0.894 12 L HN -0.009 nan 8.230 nan 0.000 0.432 13 F N 0.555 120.381 119.950 -0.207 0.000 2.134 13 F HA -0.165 4.362 4.527 -0.001 0.000 0.299 13 F C 2.492 178.250 175.800 -0.070 0.000 1.097 13 F CA 1.530 59.344 58.000 -0.310 0.000 1.264 13 F CB -1.077 37.755 39.000 -0.280 0.000 1.001 13 F HN 0.228 nan 8.300 nan 0.000 0.479 14 E N -0.663 119.645 120.200 0.180 0.000 2.077 14 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 14 E C 2.093 178.805 176.600 0.188 0.000 0.989 14 E CA 1.328 57.828 56.400 0.167 0.000 0.800 14 E CB -0.487 29.291 29.700 0.131 0.000 0.746 14 E HN 0.361 nan 8.360 nan 0.000 0.452 15 F N 1.503 121.478 119.950 0.042 0.000 2.102 15 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 15 F C 1.902 177.763 175.800 0.102 0.000 1.105 15 F CA 1.284 59.324 58.000 0.068 0.000 1.239 15 F CB -0.173 38.874 39.000 0.079 0.000 0.991 15 F HN -0.084 nan 8.300 nan 0.000 0.474 16 L N -0.157 121.121 121.223 0.091 0.000 2.046 16 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 16 L C 2.212 179.121 176.870 0.065 0.000 1.077 16 L CA 1.510 56.375 54.840 0.042 0.000 0.747 16 L CB -0.913 41.185 42.059 0.064 0.000 0.896 16 L HN 0.091 nan 8.230 nan 0.000 0.432 17 D N 0.231 120.711 120.400 0.135 0.000 2.123 17 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 17 D C 2.118 178.432 176.300 0.023 0.000 0.992 17 D CA 1.622 55.687 54.000 0.108 0.000 0.833 17 D CB -0.418 40.461 40.800 0.131 0.000 0.954 17 D HN 0.370 nan 8.370 nan 0.000 0.455 18 G N 0.464 109.259 108.800 -0.010 0.000 2.448 18 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.219 18 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.219 18 G C 1.624 176.467 174.900 -0.094 0.000 1.127 18 G CA 0.132 45.206 45.100 -0.044 0.000 0.766 18 G HN 0.272 nan 8.290 nan 0.000 0.552 19 L N 0.222 121.352 121.223 -0.155 0.000 2.554 19 L HA 0.233 4.572 4.340 -0.001 0.000 0.226 19 L C 1.993 178.829 176.870 -0.056 0.000 1.137 19 L CA 0.394 55.149 54.840 -0.142 0.000 0.863 19 L CB -0.089 41.844 42.059 -0.209 0.000 0.985 19 L HN 0.345 nan 8.230 nan 0.000 0.451 20 G N 1.220 110.003 108.800 -0.027 0.000 2.176 20 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.252 20 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.252 20 G C 0.113 175.020 174.900 0.011 0.000 1.024 20 G CA -0.154 44.941 45.100 -0.007 0.000 0.755 20 G HN 0.317 nan 8.290 nan 0.000 0.507 21 I N 1.862 122.455 120.570 0.039 0.000 2.304 21 I HA 0.253 4.423 4.170 -0.001 0.000 0.291 21 I C 0.777 176.955 176.117 0.101 0.000 1.018 21 I CA -0.452 60.894 61.300 0.075 0.000 1.260 21 I CB 1.352 39.417 38.000 0.108 0.000 1.390 21 I HN 0.089 nan 8.210 nan 0.000 0.475 22 S N 5.422 121.143 115.700 0.034 0.000 2.562 22 S HA 0.231 4.700 4.470 -0.001 0.000 0.281 22 S C -0.445 174.166 174.600 0.019 0.000 1.333 22 S CA -0.214 57.956 58.200 -0.049 0.000 1.052 22 S CB 0.254 63.418 63.200 -0.060 0.000 0.884 22 S HN 0.695 nan 8.310 nan 0.000 0.506 23 H N -1.348 117.702 119.070 -0.033 0.000 3.012 23 H HA 0.768 5.324 4.556 -0.001 0.000 0.367 23 H C -1.116 174.162 175.328 -0.084 0.000 1.211 23 H CA -0.941 55.083 56.048 -0.041 0.000 1.139 23 H CB 0.850 30.593 29.762 -0.032 0.000 1.838 23 H HN 0.403 nan 8.280 nan 0.000 0.550 24 T N 1.661 116.248 114.554 0.056 0.000 2.909 24 T HA 0.618 4.967 4.350 -0.001 0.000 0.299 24 T C -0.808 173.912 174.700 0.033 0.000 1.073 24 T CA -0.847 61.250 62.100 -0.005 0.000 0.999 24 T CB 1.888 70.745 68.868 -0.018 0.000 1.098 24 T HN 0.757 nan 8.240 nan 0.000 0.477 25 T N 2.031 116.583 114.554 -0.004 0.000 2.916 25 T HA 0.493 4.843 4.350 -0.001 0.000 0.298 25 T C -0.861 173.867 174.700 0.046 0.000 1.031 25 T CA -0.811 61.309 62.100 0.033 0.000 0.993 25 T CB 1.933 70.790 68.868 -0.018 0.000 1.045 25 T HN 0.533 nan 8.240 nan 0.000 0.454 26 K N 2.666 123.132 120.400 0.109 0.000 2.211 26 K HA 0.325 4.644 4.320 -0.001 0.000 0.275 26 K C -0.389 176.302 176.600 0.153 0.000 1.024 26 K CA -0.746 55.622 56.287 0.136 0.000 0.887 26 K CB 0.646 33.258 32.500 0.185 0.000 1.084 26 K HN 0.391 nan 8.250 nan 0.000 0.463 27 Q N 3.461 123.308 119.800 0.079 0.000 2.267 27 Q HA 0.191 4.530 4.340 -0.001 0.000 0.255 27 Q C -0.789 175.245 176.000 0.056 0.000 0.923 27 Q CA -0.134 55.667 55.803 -0.004 0.000 0.925 27 Q CB 1.258 29.995 28.738 -0.000 0.000 1.195 27 Q HN 0.801 nan 8.270 nan 0.000 0.417 28 H N -1.897 117.191 119.070 0.029 0.000 3.037 28 H HA 0.409 4.964 4.556 -0.001 0.000 0.355 28 H C -0.806 174.522 175.328 -0.000 0.000 1.263 28 H CA -0.971 55.086 56.048 0.016 0.000 1.129 28 H CB 0.714 30.489 29.762 0.021 0.000 1.861 28 H HN 0.161 nan 8.280 nan 0.000 0.546 29 E N 1.907 122.193 120.200 0.144 0.000 2.413 29 E HA 0.141 4.490 4.350 -0.001 0.000 0.263 29 E C -2.197 174.496 176.600 0.156 0.000 1.015 29 E CA -1.745 54.710 56.400 0.093 0.000 0.916 29 E CB 0.181 29.931 29.700 0.082 0.000 0.947 29 E HN 0.500 nan 8.360 nan 0.000 0.440 30 P HA -0.049 nan 4.420 nan 0.000 0.266 30 P C -0.510 176.620 177.300 -0.283 0.000 1.195 30 P CA 0.045 63.066 63.100 -0.130 0.000 0.768 30 P CB 0.511 32.090 31.700 -0.201 0.000 0.838 31 V N 0.117 119.767 119.914 -0.440 0.000 2.815 31 V HA 0.553 4.672 4.120 -0.001 0.000 0.314 31 V C -0.159 175.517 176.094 -0.696 0.000 1.064 31 V CA -0.163 61.906 62.300 -0.385 0.000 0.952 31 V CB 1.558 33.275 31.823 -0.176 0.000 1.020 31 V HN 0.416 nan 8.190 nan 0.000 0.439 32 F N 0.252 120.216 119.950 0.023 0.000 2.570 32 F HA 0.237 4.763 4.527 -0.001 0.000 0.290 32 F C 1.603 177.409 175.800 0.010 0.000 0.910 32 F CA 0.686 58.696 58.000 0.018 0.000 1.119 32 F CB -0.152 38.856 39.000 0.012 0.000 0.922 32 F HN 0.733 nan 8.300 nan 0.000 0.703 33 T N -1.026 113.631 114.554 0.172 0.000 2.788 33 T HA 0.269 4.618 4.350 -0.001 0.000 0.287 33 T C 1.302 176.030 174.700 0.047 0.000 1.007 33 T CA -0.346 61.812 62.100 0.097 0.000 1.005 33 T CB 1.447 70.359 68.868 0.074 0.000 1.012 33 T HN -0.090 nan 8.240 nan 0.000 0.530 34 V N 1.583 121.516 119.914 0.033 0.000 2.261 34 V HA -0.093 4.027 4.120 -0.001 0.000 0.246 34 V C 3.075 179.167 176.094 -0.003 0.000 1.047 34 V CA 2.305 64.612 62.300 0.012 0.000 1.015 34 V CB -1.598 30.232 31.823 0.012 0.000 0.642 34 V HN 1.081 nan 8.190 nan 0.000 0.446 35 A N -0.703 122.118 122.820 0.001 0.000 1.929 35 A HA -0.219 4.101 4.320 -0.001 0.000 0.216 35 A C 2.272 179.845 177.584 -0.019 0.000 1.176 35 A CA 1.763 53.794 52.037 -0.009 0.000 0.628 35 A CB -0.446 18.552 19.000 -0.003 0.000 0.816 35 A HN 0.609 nan 8.150 nan 0.000 0.444 36 E N -0.066 120.128 120.200 -0.010 0.000 2.106 36 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 36 E C 2.091 178.657 176.600 -0.056 0.000 0.984 36 E CA 1.186 57.573 56.400 -0.022 0.000 0.806 36 E CB -0.027 29.675 29.700 0.003 0.000 0.750 36 E HN 0.560 nan 8.360 nan 0.000 0.458 37 S N 0.595 116.261 115.700 -0.056 0.000 2.356 37 S HA -0.228 4.241 4.470 -0.001 0.000 0.223 37 S C 1.919 176.446 174.600 -0.121 0.000 1.032 37 S CA 1.325 59.470 58.200 -0.092 0.000 1.005 37 S CB -0.278 62.884 63.200 -0.064 0.000 0.867 37 S HN 0.332 nan 8.310 nan 0.000 0.449 38 Q N 1.006 120.751 119.800 -0.092 0.000 2.084 38 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 38 Q C 2.129 178.065 176.000 -0.106 0.000 0.978 38 Q CA 1.548 57.290 55.803 -0.102 0.000 0.844 38 Q CB -0.175 28.526 28.738 -0.063 0.000 0.898 38 Q HN 0.432 nan 8.270 nan 0.000 0.426 39 S N 0.705 116.357 115.700 -0.079 0.000 2.370 39 S HA -0.177 4.292 4.470 -0.001 0.000 0.226 39 S C 1.726 176.271 174.600 -0.090 0.000 1.033 39 S CA 1.228 59.387 58.200 -0.068 0.000 1.011 39 S CB -0.346 62.826 63.200 -0.047 0.000 0.852 39 S HN 0.380 nan 8.310 nan 0.000 0.457 40 L N 1.990 123.137 121.223 -0.127 0.000 2.027 40 L HA 0.009 4.349 4.340 -0.001 0.000 0.206 40 L C 2.224 178.980 176.870 -0.189 0.000 1.074 40 L CA 1.675 56.415 54.840 -0.167 0.000 0.745 40 L CB -0.525 41.384 42.059 -0.251 0.000 0.898 40 L HN 0.107 nan 8.230 nan 0.000 0.433 41 R N -0.298 120.028 120.500 -0.289 0.000 2.105 41 R HA -0.172 4.167 4.340 -0.001 0.000 0.239 41 R C 1.730 177.902 176.300 -0.212 0.000 1.135 41 R CA 1.547 57.341 56.100 -0.510 0.000 0.967 41 R CB -0.622 29.244 30.300 -0.725 0.000 0.861 41 R HN 0.442 nan 8.270 nan 0.000 0.442 42 D N 0.506 120.830 120.400 -0.127 0.000 2.310 42 D HA -0.082 4.558 4.640 -0.001 0.000 0.212 42 D C 1.553 177.847 176.300 -0.010 0.000 0.965 42 D CA 0.861 54.833 54.000 -0.046 0.000 0.879 42 D CB 0.079 40.853 40.800 -0.044 0.000 0.921 42 D HN 0.245 nan 8.370 nan 0.000 0.510 43 L N -0.105 121.109 121.223 -0.016 0.000 2.567 43 L HA 0.189 4.528 4.340 -0.001 0.000 0.225 43 L C 0.531 177.426 176.870 0.042 0.000 1.119 43 L CA 0.220 55.064 54.840 0.007 0.000 0.871 43 L CB 0.396 42.451 42.059 -0.006 0.000 1.036 43 L HN -0.145 nan 8.230 nan 0.000 0.459 44 I N 0.690 121.315 120.570 0.092 0.000 2.437 44 I HA 0.293 4.462 4.170 -0.001 0.000 0.279 44 I C -2.309 173.913 176.117 0.175 0.000 1.028 44 I CA -1.938 59.450 61.300 0.147 0.000 1.142 44 I CB 1.456 39.598 38.000 0.236 0.000 1.266 44 I HN -0.235 nan 8.210 nan 0.000 0.461 45 P HA 0.235 nan 4.420 nan 0.000 0.267 45 P C 0.291 177.589 177.300 -0.003 0.000 1.200 45 P CA 0.502 63.631 63.100 0.048 0.000 0.772 45 P CB 0.639 32.353 31.700 0.024 0.000 0.855 46 G N 0.619 109.413 108.800 -0.010 0.000 2.541 46 G HA2 0.265 4.225 3.960 -0.001 0.000 0.686 46 G HA3 0.265 4.225 3.960 -0.001 0.000 0.686 46 G C -0.202 174.644 174.900 -0.090 0.000 1.286 46 G CA -0.609 44.450 45.100 -0.068 0.000 0.894 46 G HN 0.675 nan 8.290 nan 0.000 0.575 47 G N -0.101 108.644 108.800 -0.091 0.000 2.378 47 G HA2 0.526 4.486 3.960 -0.001 0.000 0.255 47 G HA3 0.526 4.486 3.960 -0.001 0.000 0.255 47 G C -0.074 174.717 174.900 -0.181 0.000 1.270 47 G CA -0.227 44.837 45.100 -0.059 0.000 0.876 47 G HN 0.715 nan 8.290 nan 0.000 0.521 48 H N 1.093 120.151 119.070 -0.020 0.000 2.489 48 H HA 0.267 4.822 4.556 -0.001 0.000 0.322 48 H C 0.568 175.874 175.328 -0.037 0.000 1.091 48 H CA -0.076 55.950 56.048 -0.037 0.000 1.291 48 H CB 1.536 31.272 29.762 -0.043 0.000 1.436 48 H HN 0.610 nan 8.280 nan 0.000 0.480 49 T N 1.012 115.573 114.554 0.012 0.000 2.909 49 T HA 0.464 4.814 4.350 -0.001 0.000 0.286 49 T C 0.102 174.814 174.700 0.020 0.000 1.002 49 T CA -1.035 61.065 62.100 -0.001 0.000 1.074 49 T CB 1.675 70.513 68.868 -0.051 0.000 0.984 49 T HN 0.689 nan 8.240 nan 0.000 0.495 50 K N 1.249 121.668 120.400 0.033 0.000 2.477 50 K HA 0.532 4.851 4.320 -0.001 0.000 0.255 50 K C -1.432 175.203 176.600 0.058 0.000 0.952 50 K CA -1.042 55.273 56.287 0.046 0.000 0.826 50 K CB 1.762 34.290 32.500 0.047 0.000 1.331 50 K HN 0.562 nan 8.250 nan 0.000 0.437 51 N N 2.497 121.243 118.700 0.077 0.000 2.296 51 N HA 0.347 5.086 4.740 -0.001 0.000 0.294 51 N C -1.471 174.111 175.510 0.119 0.000 1.033 51 N CA -0.665 52.445 53.050 0.100 0.000 0.839 51 N CB 1.840 40.397 38.487 0.115 0.000 1.395 51 N HN 0.379 nan 8.380 nan 0.000 0.479 52 L N 2.340 123.637 121.223 0.123 0.000 2.280 52 L HA 0.418 4.757 4.340 -0.001 0.000 0.287 52 L C -0.470 176.527 176.870 0.212 0.000 1.023 52 L CA -0.530 54.395 54.840 0.142 0.000 0.819 52 L CB 0.463 42.575 42.059 0.088 0.000 1.212 52 L HN 0.446 nan 8.230 nan 0.000 0.420 53 F N 6.088 126.100 119.950 0.103 0.000 2.361 53 F HA 0.675 5.201 4.527 -0.001 0.000 0.364 53 F C -0.176 175.736 175.800 0.187 0.000 1.120 53 F CA -0.689 57.396 58.000 0.141 0.000 1.102 53 F CB 0.724 39.816 39.000 0.153 0.000 1.183 53 F HN 0.227 nan 8.300 nan 0.000 0.476 54 V N 3.361 123.140 119.914 -0.224 0.000 3.167 54 V HA 0.781 4.900 4.120 -0.001 0.000 0.310 54 V C -1.340 174.553 176.094 -0.335 0.000 1.207 54 V CA -1.120 61.060 62.300 -0.199 0.000 1.059 54 V CB 1.979 33.764 31.823 -0.064 0.000 1.079 54 V HN 0.795 nan 8.190 nan 0.000 0.446 55 K N -0.098 120.091 120.400 -0.352 0.000 2.522 55 K HA 0.756 5.075 4.320 -0.001 0.000 0.275 55 K C -1.697 174.759 176.600 -0.240 0.000 1.006 55 K CA -0.629 55.384 56.287 -0.456 0.000 0.890 55 K CB 2.250 34.099 32.500 -1.086 0.000 1.475 55 K HN 0.866 nan 8.250 nan 0.000 0.441 56 D N -0.745 119.557 120.400 -0.163 0.000 2.592 56 D HA 0.142 4.782 4.640 -0.001 0.000 0.259 56 D C 0.501 176.722 176.300 -0.132 0.000 1.144 56 D CA -0.865 53.068 54.000 -0.110 0.000 1.080 56 D CB 0.952 41.749 40.800 -0.006 0.000 1.225 56 D HN 0.667 nan 8.370 nan 0.000 0.619 57 K N -0.760 119.580 120.400 -0.101 0.000 2.442 57 K HA -0.024 4.296 4.320 -0.001 0.000 0.198 57 K C 0.685 177.249 176.600 -0.060 0.000 1.042 57 K CA 0.563 56.798 56.287 -0.088 0.000 0.958 57 K CB -0.067 32.387 32.500 -0.076 0.000 0.766 57 K HN 0.059 nan 8.250 nan 0.000 0.474 58 K N 1.408 121.782 120.400 -0.045 0.000 2.437 58 K HA 0.021 4.340 4.320 -0.001 0.000 0.198 58 K C -0.492 176.095 176.600 -0.022 0.000 1.024 58 K CA 0.176 56.450 56.287 -0.022 0.000 1.148 58 K CB 0.060 32.558 32.500 -0.003 0.000 0.860 58 K HN 0.216 nan 8.250 nan 0.000 0.515 59 D N 1.509 121.869 120.400 -0.067 0.000 2.837 59 D HA -0.208 4.431 4.640 -0.001 0.000 0.230 59 D C 0.015 176.296 176.300 -0.033 0.000 1.152 59 D CA 0.875 54.830 54.000 -0.076 0.000 0.736 59 D CB -0.972 39.870 40.800 0.071 0.000 1.084 59 D HN 0.422 nan 8.370 nan 0.000 0.429 60 Q N 0.016 119.762 119.800 -0.090 0.000 2.288 60 Q HA 0.282 4.621 4.340 -0.001 0.000 0.258 60 Q C -0.818 175.021 176.000 -0.268 0.000 0.957 60 Q CA -0.341 55.390 55.803 -0.120 0.000 0.919 60 Q CB 0.593 29.252 28.738 -0.131 0.000 1.185 60 Q HN 0.088 nan 8.270 nan 0.000 0.408 61 Y N 3.324 123.454 120.300 -0.284 0.000 2.334 61 Y HA 0.425 4.975 4.550 -0.001 0.000 0.328 61 Y C -0.720 174.884 175.900 -0.494 0.000 1.130 61 Y CA -0.164 57.778 58.100 -0.263 0.000 1.163 61 Y CB 0.931 39.332 38.460 -0.099 0.000 1.207 61 Y HN 0.516 nan 8.280 nan 0.000 0.471 62 F N 0.680 120.566 119.950 -0.107 0.000 2.588 62 F HA 0.655 5.182 4.527 -0.001 0.000 0.314 62 F C -0.873 174.839 175.800 -0.147 0.000 1.069 62 F CA -1.273 56.651 58.000 -0.127 0.000 0.931 62 F CB 1.539 40.475 39.000 -0.106 0.000 1.260 62 F HN -0.021 nan 8.300 nan 0.000 0.465 63 V N 3.675 123.539 119.914 -0.084 0.000 2.409 63 V HA 0.417 4.536 4.120 -0.001 0.000 0.291 63 V C -0.473 175.624 176.094 0.005 0.000 1.020 63 V CA -0.739 61.513 62.300 -0.081 0.000 0.848 63 V CB 1.672 33.265 31.823 -0.383 0.000 0.990 63 V HN 0.499 nan 8.190 nan 0.000 0.430 64 L N 4.661 125.924 121.223 0.067 0.000 2.265 64 L HA 0.509 4.848 4.340 -0.001 0.000 0.289 64 L C 0.147 177.066 176.870 0.081 0.000 1.033 64 L CA -0.108 54.772 54.840 0.067 0.000 0.814 64 L CB 1.256 43.336 42.059 0.035 0.000 1.203 64 L HN 0.540 nan 8.230 nan 0.000 0.423 65 T N 3.499 118.111 114.554 0.096 0.000 2.758 65 T HA 0.538 4.887 4.350 -0.001 0.000 0.285 65 T C 0.020 174.754 174.700 0.058 0.000 0.981 65 T CA -0.464 61.687 62.100 0.085 0.000 0.965 65 T CB 1.604 70.538 68.868 0.109 0.000 0.927 65 T HN 0.434 nan 8.240 nan 0.000 0.448 66 V N 0.563 120.503 119.914 0.045 0.000 3.141 66 V HA 0.696 4.816 4.120 -0.001 0.000 0.312 66 V C -0.074 176.038 176.094 0.030 0.000 1.157 66 V CA -1.239 61.081 62.300 0.034 0.000 1.041 66 V CB 1.956 33.798 31.823 0.032 0.000 1.071 66 V HN 0.687 nan 8.190 nan 0.000 0.441 67 E N 0.472 120.688 120.200 0.027 0.000 2.404 67 E HA 0.041 4.390 4.350 -0.001 0.000 0.261 67 E C 0.827 177.450 176.600 0.038 0.000 1.074 67 E CA 0.407 56.827 56.400 0.033 0.000 0.917 67 E CB 1.570 31.288 29.700 0.030 0.000 0.965 67 E HN 0.946 nan 8.360 nan 0.000 0.433 68 E N 2.838 123.069 120.200 0.051 0.000 2.130 68 E HA -0.212 4.137 4.350 -0.001 0.000 0.196 68 E C 0.759 177.375 176.600 0.027 0.000 0.998 68 E CA 1.753 58.178 56.400 0.042 0.000 0.806 68 E CB 0.037 29.764 29.700 0.044 0.000 0.738 68 E HN 0.399 nan 8.360 nan 0.000 0.459 69 N N 0.118 118.833 118.700 0.025 0.000 2.322 69 N HA 0.159 4.898 4.740 -0.001 0.000 0.194 69 N C -0.518 175.002 175.510 0.016 0.000 1.126 69 N CA 0.623 53.683 53.050 0.016 0.000 0.845 69 N CB 0.467 38.962 38.487 0.013 0.000 0.976 69 N HN 0.194 nan 8.380 nan 0.000 0.475 70 A N 0.520 123.352 122.820 0.019 0.000 2.332 70 A HA 0.488 4.807 4.320 -0.001 0.000 0.258 70 A C 0.146 177.740 177.584 0.016 0.000 1.087 70 A CA -0.189 51.858 52.037 0.017 0.000 0.802 70 A CB 0.750 19.761 19.000 0.019 0.000 1.042 70 A HN -0.025 nan 8.150 nan 0.000 0.489 71 V N 1.915 121.837 119.914 0.013 0.000 2.487 71 V HA 0.426 4.545 4.120 -0.001 0.000 0.298 71 V C -0.418 175.682 176.094 0.009 0.000 1.028 71 V CA -0.519 61.788 62.300 0.011 0.000 0.860 71 V CB 1.520 33.349 31.823 0.009 0.000 0.991 71 V HN 0.628 nan 8.190 nan 0.000 0.427 72 V N 3.047 122.967 119.914 0.010 0.000 2.398 72 V HA 0.356 4.475 4.120 -0.001 0.000 0.286 72 V C -0.139 175.958 176.094 0.006 0.000 1.026 72 V CA -0.532 61.771 62.300 0.006 0.000 0.868 72 V CB 1.885 33.713 31.823 0.007 0.000 0.982 72 V HN 0.902 nan 8.190 nan 0.000 0.443 73 D N 4.252 124.653 120.400 0.002 0.000 2.402 73 D HA 0.177 4.817 4.640 -0.001 0.000 0.235 73 D C 1.051 177.358 176.300 0.012 0.000 1.226 73 D CA 0.041 54.044 54.000 0.006 0.000 0.918 73 D CB 0.896 41.697 40.800 0.002 0.000 1.043 73 D HN 0.483 nan 8.370 nan 0.000 0.506 74 L N 3.039 124.272 121.223 0.018 0.000 2.353 74 L HA -0.124 4.215 4.340 -0.001 0.000 0.220 74 L C 2.182 179.075 176.870 0.038 0.000 1.133 74 L CA 0.790 55.644 54.840 0.022 0.000 0.798 74 L CB -0.106 41.968 42.059 0.025 0.000 0.922 74 L HN 0.270 nan 8.230 nan 0.000 0.445 75 K N -0.372 120.054 120.400 0.042 0.000 2.296 75 K HA -0.043 4.276 4.320 -0.001 0.000 0.200 75 K C 1.976 178.669 176.600 0.154 0.000 1.048 75 K CA 1.440 57.765 56.287 0.063 0.000 0.966 75 K CB 0.109 32.634 32.500 0.041 0.000 0.754 75 K HN 0.375 nan 8.250 nan 0.000 0.466 76 S N -0.904 114.862 115.700 0.109 0.000 2.604 76 S HA 0.039 4.508 4.470 -0.001 0.000 0.235 76 S C 1.653 176.201 174.600 -0.087 0.000 1.043 76 S CA -0.327 57.888 58.200 0.026 0.000 0.997 76 S CB 0.312 63.492 63.200 -0.033 0.000 0.956 76 S HN 0.016 nan 8.310 nan 0.000 0.535 77 V N 4.576 124.490 119.914 0.000 0.000 2.594 77 V HA -0.221 3.898 4.120 -0.001 0.000 0.253 77 V C 2.773 178.787 176.094 -0.133 0.000 1.069 77 V CA 2.381 64.636 62.300 -0.075 0.000 1.082 77 V CB -0.990 30.797 31.823 -0.060 0.000 0.680 77 V HN 0.846 nan 8.190 nan 0.000 0.469 78 H N 0.457 119.433 119.070 -0.156 0.000 2.426 78 H HA -0.220 4.335 4.556 -0.001 0.000 0.298 78 H C 1.992 177.236 175.328 -0.139 0.000 1.107 78 H CA 1.985 57.920 56.048 -0.188 0.000 1.298 78 H CB -0.564 29.110 29.762 -0.147 0.000 1.377 78 H HN 0.450 nan 8.280 nan 0.000 0.519 79 K N 0.177 120.198 120.400 -0.631 0.000 2.155 79 K HA -0.030 4.289 4.320 -0.001 0.000 0.203 79 K C 2.274 178.749 176.600 -0.208 0.000 1.052 79 K CA 1.482 57.519 56.287 -0.417 0.000 0.948 79 K CB 0.089 32.324 32.500 -0.442 0.000 0.728 79 K HN 0.254 nan 8.250 nan 0.000 0.448 80 T N 2.030 116.473 114.554 -0.186 0.000 2.812 80 T HA -0.031 4.318 4.350 -0.001 0.000 0.264 80 T C 1.823 176.466 174.700 -0.094 0.000 1.042 80 T CA 1.098 63.129 62.100 -0.115 0.000 1.140 80 T CB -0.091 68.718 68.868 -0.098 0.000 0.870 80 T HN 0.367 nan 8.240 nan 0.000 0.445 81 I N -1.194 119.292 120.570 -0.140 0.000 3.684 81 I HA 0.436 4.605 4.170 -0.001 0.000 0.304 81 I C 1.418 177.497 176.117 -0.063 0.000 1.278 81 I CA 0.280 61.498 61.300 -0.137 0.000 1.272 81 I CB -0.512 37.280 38.000 -0.347 0.000 1.029 81 I HN 0.315 nan 8.210 nan 0.000 0.458 82 G N 1.803 110.572 108.800 -0.052 0.000 2.147 82 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.244 82 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.244 82 G C 0.362 175.308 174.900 0.077 0.000 1.005 82 G CA 0.094 45.209 45.100 0.025 0.000 0.713 82 G HN 0.932 nan 8.290 nan 0.000 0.515 83 A N -0.420 122.401 122.820 0.001 0.000 2.346 83 A HA 0.835 5.155 4.320 -0.001 0.000 0.252 83 A C 1.632 179.273 177.584 0.094 0.000 1.089 83 A CA 0.834 52.911 52.037 0.067 0.000 0.797 83 A CB 0.595 19.524 19.000 -0.118 0.000 1.047 83 A HN 1.736 nan 8.150 nan 0.000 0.494 84 A N 0.242 123.113 122.820 0.084 0.000 2.169 84 A HA 0.440 4.759 4.320 -0.001 0.000 0.212 84 A C 1.017 178.606 177.584 0.009 0.000 1.153 84 A CA 1.261 53.327 52.037 0.048 0.000 0.756 84 A CB -0.605 18.414 19.000 0.032 0.000 0.813 84 A HN 1.958 nan 8.150 nan 0.000 0.471 85 S N -1.784 113.890 115.700 -0.044 0.000 2.636 85 S HA 0.489 4.958 4.470 -0.001 0.000 0.268 85 S C -0.451 173.847 174.600 -0.504 0.000 1.159 85 S CA -0.818 57.264 58.200 -0.196 0.000 0.815 85 S CB 0.599 63.704 63.200 -0.158 0.000 1.130 85 S HN 0.468 nan 8.310 nan 0.000 0.471 86 R N 0.957 120.970 120.500 -0.812 0.000 2.566 86 R HA 0.293 4.632 4.340 -0.001 0.000 0.273 86 R C 0.387 176.492 176.300 -0.326 0.000 0.981 86 R CA 0.163 55.821 56.100 -0.735 0.000 1.091 86 R CB -0.136 29.899 30.300 -0.442 0.000 0.924 86 R HN 0.797 nan 8.270 nan 0.000 0.411 87 V N 1.898 121.687 119.914 -0.208 0.000 3.003 87 V HA 0.473 4.592 4.120 -0.001 0.000 0.305 87 V C -0.010 176.010 176.094 -0.125 0.000 1.078 87 V CA -0.314 61.894 62.300 -0.152 0.000 1.083 87 V CB 1.532 33.278 31.823 -0.128 0.000 1.039 87 V HN 0.892 nan 8.190 nan 0.000 0.481 88 S N 2.902 118.512 115.700 -0.149 0.000 2.600 88 S HA 0.790 5.259 4.470 -0.001 0.000 0.300 88 S C -0.473 174.050 174.600 -0.129 0.000 1.087 88 S CA -0.757 57.348 58.200 -0.159 0.000 0.965 88 S CB 1.560 64.601 63.200 -0.264 0.000 1.089 88 S HN 1.325 nan 8.310 nan 0.000 0.496 89 F N 0.572 120.493 119.950 -0.047 0.000 2.471 89 F HA 0.698 5.224 4.527 -0.001 0.000 0.353 89 F C 0.654 176.448 175.800 -0.010 0.000 1.113 89 F CA -0.751 57.243 58.000 -0.011 0.000 1.262 89 F CB -0.355 38.672 39.000 0.046 0.000 1.146 89 F HN 0.785 nan 8.300 nan 0.000 0.578 90 G N 3.230 112.131 108.800 0.169 0.000 2.403 90 G HA2 0.446 4.405 3.960 -0.001 0.000 0.259 90 G HA3 0.446 4.405 3.960 -0.001 0.000 0.259 90 G C -0.417 174.838 174.900 0.592 0.000 1.244 90 G CA -0.902 44.316 45.100 0.197 0.000 0.849 90 G HN 0.710 nan 8.290 nan 0.000 0.532 91 R N 2.148 122.904 120.500 0.428 0.000 2.560 91 R HA 0.316 4.655 4.340 -0.001 0.000 0.270 91 R C -1.365 175.131 176.300 0.328 0.000 1.074 91 R CA -1.759 54.575 56.100 0.391 0.000 1.140 91 R CB 0.546 30.975 30.300 0.214 0.000 1.073 91 R HN 0.260 nan 8.270 nan 0.000 0.527 92 P HA -0.175 nan 4.420 nan 0.000 0.220 92 P C 0.844 178.154 177.300 0.016 0.000 1.148 92 P CA 1.000 64.156 63.100 0.093 0.000 0.803 92 P CB 0.214 31.954 31.700 0.067 0.000 0.782 93 E N 0.515 120.727 120.200 0.021 0.000 2.047 93 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 93 E C 1.811 178.323 176.600 -0.147 0.000 0.987 93 E CA 1.093 57.464 56.400 -0.048 0.000 0.799 93 E CB -1.508 28.172 29.700 -0.032 0.000 0.752 93 E HN 0.213 nan 8.360 nan 0.000 0.449 94 K N -0.311 119.985 120.400 -0.174 0.000 2.148 94 K HA 0.119 4.439 4.320 -0.001 0.000 0.204 94 K C 2.337 178.701 176.600 -0.394 0.000 1.050 94 K CA 1.445 57.434 56.287 -0.497 0.000 0.942 94 K CB -0.502 31.634 32.500 -0.607 0.000 0.724 94 K HN 0.412 nan 8.250 nan 0.000 0.446 95 M N 0.530 120.011 119.600 -0.200 0.000 2.117 95 M HA -0.185 4.295 4.480 -0.001 0.000 0.262 95 M C 2.044 178.145 176.300 -0.332 0.000 1.065 95 M CA 1.244 56.180 55.300 -0.607 0.000 1.114 95 M CB -0.041 32.151 32.600 -0.681 0.000 1.361 95 M HN 0.034 nan 8.290 nan 0.000 0.408 96 L N 0.541 121.642 121.223 -0.203 0.000 2.027 96 L HA -0.174 4.165 4.340 -0.001 0.000 0.206 96 L C 2.205 179.011 176.870 -0.107 0.000 1.074 96 L CA 2.035 56.799 54.840 -0.127 0.000 0.745 96 L CB -0.849 41.157 42.059 -0.088 0.000 0.898 96 L HN 0.403 nan 8.230 nan 0.000 0.433 97 E N -1.613 118.485 120.200 -0.169 0.000 2.058 97 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 97 E C 2.012 178.633 176.600 0.034 0.000 0.997 97 E CA 1.705 58.024 56.400 -0.136 0.000 0.801 97 E CB -0.160 29.358 29.700 -0.304 0.000 0.746 97 E HN 0.556 nan 8.360 nan 0.000 0.450 98 Y N -0.271 119.991 120.300 -0.064 0.000 2.262 98 Y HA 0.075 4.624 4.550 -0.001 0.000 0.295 98 Y C 2.098 177.995 175.900 -0.004 0.000 1.121 98 Y CA 0.609 58.694 58.100 -0.024 0.000 1.144 98 Y CB -0.181 38.273 38.460 -0.011 0.000 1.043 98 Y HN 0.040 nan 8.280 nan 0.000 0.528 99 L N -1.660 119.623 121.223 0.100 0.000 2.590 99 L HA 0.313 4.652 4.340 -0.001 0.000 0.227 99 L C 1.515 178.395 176.870 0.017 0.000 1.099 99 L CA 0.592 55.466 54.840 0.056 0.000 0.872 99 L CB -0.108 41.936 42.059 -0.025 0.000 1.088 99 L HN 0.359 nan 8.230 nan 0.000 0.479 100 G N 1.494 110.287 108.800 -0.012 0.000 2.168 100 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.257 100 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.257 100 G C 0.192 175.075 174.900 -0.028 0.000 0.997 100 G CA 0.443 45.533 45.100 -0.017 0.000 0.708 100 G HN 0.299 nan 8.290 nan 0.000 0.520 101 V N -2.856 117.028 119.914 -0.050 0.000 3.046 101 V HA 0.955 5.074 4.120 -0.001 0.000 0.316 101 V C 0.546 176.603 176.094 -0.062 0.000 1.104 101 V CA -0.575 61.699 62.300 -0.043 0.000 1.006 101 V CB 2.015 33.820 31.823 -0.030 0.000 1.058 101 V HN 1.500 nan 8.190 nan 0.000 0.440 102 V N -2.027 117.867 119.914 -0.034 0.000 3.019 102 V HA 0.782 4.901 4.120 -0.001 0.000 0.317 102 V C -2.771 173.319 176.094 -0.007 0.000 1.094 102 V CA -2.890 59.395 62.300 -0.026 0.000 1.000 102 V CB 1.173 32.990 31.823 -0.011 0.000 1.060 102 V HN 0.821 nan 8.190 nan 0.000 0.443 103 P HA 0.247 nan 4.420 nan 0.000 0.263 103 P C 0.989 178.318 177.300 0.048 0.000 1.175 103 P CA 2.214 65.328 63.100 0.024 0.000 0.761 103 P CB 0.474 32.187 31.700 0.021 0.000 0.794 104 G N 1.892 110.733 108.800 0.069 0.000 2.199 104 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.254 104 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.254 104 G C 0.744 175.689 174.900 0.074 0.000 0.982 104 G CA 0.345 45.506 45.100 0.102 0.000 0.632 104 G HN 0.530 nan 8.290 nan 0.000 0.529 105 S N -0.329 115.405 115.700 0.057 0.000 3.031 105 S HA 0.427 4.897 4.470 -0.001 0.000 0.253 105 S C 0.459 175.107 174.600 0.080 0.000 0.996 105 S CA 0.153 58.381 58.200 0.047 0.000 1.098 105 S CB 1.097 64.302 63.200 0.008 0.000 1.042 105 S HN 0.566 nan 8.310 nan 0.000 0.593 106 V N 2.371 122.337 119.914 0.087 0.000 2.637 106 V HA 0.517 4.636 4.120 -0.001 0.000 0.296 106 V C 0.566 176.735 176.094 0.125 0.000 1.046 106 V CA 0.280 62.625 62.300 0.075 0.000 1.066 106 V CB 1.262 33.119 31.823 0.056 0.000 0.968 106 V HN 0.377 nan 8.190 nan 0.000 0.483 107 T N 2.526 117.152 114.554 0.120 0.000 2.932 107 T HA 0.259 4.608 4.350 -0.001 0.000 0.318 107 T C 0.357 175.125 174.700 0.113 0.000 1.265 107 T CA 0.020 62.194 62.100 0.124 0.000 1.036 107 T CB 1.835 70.823 68.868 0.200 0.000 1.209 107 T HN 0.334 nan 8.240 nan 0.000 0.484 108 V N 4.077 123.998 119.914 0.012 0.000 2.720 108 V HA 0.052 4.172 4.120 -0.001 0.000 0.256 108 V C 1.698 177.785 176.094 -0.012 0.000 1.082 108 V CA 1.790 64.110 62.300 0.033 0.000 1.101 108 V CB -0.941 30.812 31.823 -0.117 0.000 0.693 108 V HN 0.887 nan 8.190 nan 0.000 0.479 109 F N 1.259 121.253 119.950 0.072 0.000 2.546 109 F HA 0.136 4.662 4.527 -0.001 0.000 0.298 109 F C 2.315 178.198 175.800 0.137 0.000 1.120 109 F CA 0.831 58.842 58.000 0.018 0.000 1.456 109 F CB -1.200 37.682 39.000 -0.196 0.000 1.088 109 F HN 0.266 nan 8.300 nan 0.000 0.572 110 G N -0.143 108.809 108.800 0.252 0.000 2.498 110 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.219 110 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.219 110 G C 1.947 176.941 174.900 0.157 0.000 1.119 110 G CA 0.717 45.926 45.100 0.181 0.000 0.766 110 G HN 0.422 nan 8.290 nan 0.000 0.552 111 A N 0.894 123.758 122.820 0.073 0.000 1.997 111 A HA -0.146 4.173 4.320 -0.001 0.000 0.221 111 A C 2.281 179.783 177.584 -0.136 0.000 1.172 111 A CA 1.475 53.307 52.037 -0.341 0.000 0.645 111 A CB -0.366 18.027 19.000 -1.011 0.000 0.813 111 A HN 0.474 nan 8.150 nan 0.000 0.454 112 I N -0.451 120.135 120.570 0.027 0.000 2.493 112 I HA -0.206 3.963 4.170 -0.001 0.000 0.254 112 I C 1.333 177.420 176.117 -0.050 0.000 1.160 112 I CA 1.263 62.525 61.300 -0.062 0.000 1.445 112 I CB -0.177 37.815 38.000 -0.013 0.000 1.086 112 I HN 0.295 nan 8.210 nan 0.000 0.433 113 N N 0.572 119.282 118.700 0.017 0.000 2.463 113 N HA -0.098 4.641 4.740 -0.001 0.000 0.181 113 N C 0.319 175.871 175.510 0.070 0.000 1.078 113 N CA 0.549 53.616 53.050 0.028 0.000 0.902 113 N CB -0.258 38.251 38.487 0.036 0.000 0.970 113 N HN 0.319 nan 8.380 nan 0.000 0.451 114 D N 0.802 121.277 120.400 0.125 0.000 2.713 114 D HA 0.049 4.688 4.640 -0.001 0.000 0.229 114 D C 1.040 177.419 176.300 0.131 0.000 1.136 114 D CA -0.127 53.979 54.000 0.176 0.000 1.010 114 D CB -0.080 40.901 40.800 0.301 0.000 1.084 114 D HN 0.144 nan 8.370 nan 0.000 0.495 115 T N -1.492 113.093 114.554 0.052 0.000 3.035 115 T HA -0.036 4.313 4.350 -0.001 0.000 0.268 115 T C 1.676 176.356 174.700 -0.033 0.000 1.109 115 T CA 0.614 62.712 62.100 -0.002 0.000 1.119 115 T CB 0.053 68.913 68.868 -0.013 0.000 0.900 115 T HN 0.211 nan 8.240 nan 0.000 0.503 116 A N 1.219 124.021 122.820 -0.030 0.000 2.251 116 A HA 0.386 4.705 4.320 -0.001 0.000 0.209 116 A C 1.026 178.539 177.584 -0.118 0.000 1.187 116 A CA -0.275 51.722 52.037 -0.066 0.000 0.823 116 A CB -0.556 18.415 19.000 -0.049 0.000 0.846 116 A HN 0.504 nan 8.150 nan 0.000 0.486 117 R N -0.956 119.473 120.500 -0.118 0.000 3.333 117 R HA -0.165 4.174 4.340 -0.001 0.000 0.256 117 R C 0.333 176.545 176.300 -0.146 0.000 1.010 117 R CA 0.762 56.759 56.100 -0.172 0.000 0.680 117 R CB -1.671 28.447 30.300 -0.302 0.000 1.102 117 R HN 0.494 nan 8.270 nan 0.000 0.440 118 Q N -0.463 119.192 119.800 -0.241 0.000 2.432 118 Q HA 0.098 4.438 4.340 -0.001 0.000 0.205 118 Q C 0.547 176.376 176.000 -0.285 0.000 0.945 118 Q CA 0.779 56.329 55.803 -0.421 0.000 0.924 118 Q CB 0.760 28.842 28.738 -1.094 0.000 1.016 118 Q HN 0.291 nan 8.270 nan 0.000 0.503 119 V N 1.408 121.274 119.914 -0.080 0.000 2.459 119 V HA 0.276 4.395 4.120 -0.001 0.000 0.295 119 V C 0.084 176.206 176.094 0.047 0.000 1.029 119 V CA -0.538 61.745 62.300 -0.029 0.000 0.874 119 V CB 1.850 33.679 31.823 0.011 0.000 0.985 119 V HN -0.072 nan 8.190 nan 0.000 0.438 120 T N 5.748 120.196 114.554 -0.176 0.000 2.771 120 T HA 0.523 4.872 4.350 -0.001 0.000 0.291 120 T C -0.484 174.208 174.700 -0.014 0.000 0.954 120 T CA 0.136 62.209 62.100 -0.044 0.000 1.045 120 T CB 0.048 68.763 68.868 -0.255 0.000 0.917 120 T HN 0.299 nan 8.240 nan 0.000 0.484 121 F N 2.717 122.748 119.950 0.136 0.000 2.410 121 F HA 0.478 5.004 4.527 -0.001 0.000 0.349 121 F C 0.208 176.092 175.800 0.141 0.000 1.117 121 F CA -0.820 57.257 58.000 0.128 0.000 1.104 121 F CB 1.067 40.103 39.000 0.061 0.000 1.122 121 F HN 0.172 nan 8.300 nan 0.000 0.483 122 V N 5.573 125.632 119.914 0.241 0.000 2.448 122 V HA 0.432 4.551 4.120 -0.001 0.000 0.295 122 V C -0.264 175.920 176.094 0.151 0.000 1.025 122 V CA -0.831 61.576 62.300 0.178 0.000 0.859 122 V CB 1.785 33.685 31.823 0.130 0.000 0.988 122 V HN 0.500 nan 8.190 nan 0.000 0.431 123 L N 3.365 124.663 121.223 0.125 0.000 2.313 123 L HA 0.508 4.848 4.340 -0.001 0.000 0.283 123 L C -0.181 176.726 176.870 0.063 0.000 1.013 123 L CA -0.631 54.266 54.840 0.095 0.000 0.816 123 L CB 1.696 43.808 42.059 0.088 0.000 1.236 123 L HN 0.563 nan 8.230 nan 0.000 0.419 124 D N 1.218 121.647 120.400 0.049 0.000 2.458 124 D HA 0.024 4.663 4.640 -0.001 0.000 0.243 124 D C 1.067 177.384 176.300 0.028 0.000 1.146 124 D CA 0.357 54.377 54.000 0.033 0.000 0.877 124 D CB 1.316 42.132 40.800 0.027 0.000 1.176 124 D HN 0.467 nan 8.370 nan 0.000 0.461 125 S N 2.537 118.250 115.700 0.023 0.000 2.365 125 S HA -0.197 4.272 4.470 -0.001 0.000 0.225 125 S C 1.286 175.897 174.600 0.017 0.000 1.039 125 S CA 1.182 59.394 58.200 0.020 0.000 1.033 125 S CB -0.148 63.061 63.200 0.015 0.000 0.887 125 S HN 0.629 nan 8.310 nan 0.000 0.447 126 D N 0.926 121.335 120.400 0.015 0.000 2.144 126 D HA -0.067 4.573 4.640 -0.001 0.000 0.199 126 D C 1.948 178.256 176.300 0.014 0.000 0.984 126 D CA 0.654 54.662 54.000 0.013 0.000 0.834 126 D CB -0.297 40.510 40.800 0.012 0.000 0.955 126 D HN 0.243 nan 8.370 nan 0.000 0.465 127 L N 0.935 122.168 121.223 0.016 0.000 2.042 127 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 127 L C 2.039 178.915 176.870 0.010 0.000 1.076 127 L CA 1.455 56.303 54.840 0.013 0.000 0.749 127 L CB -0.419 41.650 42.059 0.016 0.000 0.893 127 L HN -0.017 nan 8.230 nan 0.000 0.432 128 L N -0.874 120.358 121.223 0.015 0.000 2.610 128 L HA -0.024 4.315 4.340 -0.001 0.000 0.232 128 L C 1.983 178.861 176.870 0.013 0.000 1.149 128 L CA 0.297 55.147 54.840 0.016 0.000 0.872 128 L CB -0.511 41.562 42.059 0.023 0.000 0.992 128 L HN 0.354 nan 8.230 nan 0.000 0.447 129 E N 0.210 120.417 120.200 0.012 0.000 2.427 129 E HA -0.051 4.299 4.350 -0.001 0.000 0.196 129 E C 0.134 176.739 176.600 0.008 0.000 1.028 129 E CA 0.003 56.409 56.400 0.010 0.000 0.864 129 E CB 0.045 29.751 29.700 0.010 0.000 0.813 129 E HN 0.541 nan 8.360 nan 0.000 0.514 130 N N 1.338 120.041 118.700 0.005 0.000 2.513 130 N HA -0.046 4.694 4.740 -0.001 0.000 0.268 130 N C 0.765 176.276 175.510 0.001 0.000 1.180 130 N CA -0.040 53.011 53.050 0.001 0.000 0.948 130 N CB 0.862 39.345 38.487 -0.006 0.000 1.083 130 N HN 0.080 nan 8.380 nan 0.000 0.455 131 E N 2.478 122.679 120.200 0.001 0.000 2.110 131 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 131 E C -0.355 176.245 176.600 0.001 0.000 0.988 131 E CA 0.927 57.328 56.400 0.003 0.000 0.804 131 E CB 0.249 29.950 29.700 0.003 0.000 0.745 131 E HN 0.463 nan 8.360 nan 0.000 0.458 132 L N 0.989 122.206 121.223 -0.009 0.000 2.354 132 L HA 0.455 4.794 4.340 -0.001 0.000 0.269 132 L C -0.521 176.323 176.870 -0.044 0.000 1.005 132 L CA -1.185 53.644 54.840 -0.017 0.000 0.819 132 L CB 2.105 44.151 42.059 -0.021 0.000 1.311 132 L HN -0.084 nan 8.230 nan 0.000 0.423 133 V N -1.256 118.629 119.914 -0.049 0.000 3.040 133 V HA 0.678 4.797 4.120 -0.001 0.000 0.312 133 V C -1.058 174.973 176.094 -0.106 0.000 1.115 133 V CA -0.664 61.581 62.300 -0.092 0.000 0.998 133 V CB 2.267 34.051 31.823 -0.066 0.000 1.042 133 V HN 0.761 nan 8.190 nan 0.000 0.433 134 N N 0.930 119.516 118.700 -0.190 0.000 2.238 134 N HA 0.849 5.589 4.740 -0.001 0.000 0.302 134 N C -0.324 175.126 175.510 -0.100 0.000 1.072 134 N CA 0.077 53.027 53.050 -0.167 0.000 0.792 134 N CB 2.479 40.688 38.487 -0.463 0.000 1.425 134 N HN 1.325 nan 8.380 nan 0.000 0.478 135 G N -0.094 108.729 108.800 0.039 0.000 2.660 135 G HA2 0.277 4.236 3.960 -0.001 0.000 0.290 135 G HA3 0.277 4.236 3.960 -0.001 0.000 0.290 135 G C -1.470 173.524 174.900 0.157 0.000 1.432 135 G CA -0.528 44.576 45.100 0.006 0.000 0.807 135 G HN 0.458 nan 8.290 nan 0.000 0.485 136 H N 0.943 120.159 119.070 0.244 0.000 2.722 136 H HA 0.256 4.811 4.556 -0.001 0.000 0.328 136 H C -1.821 173.622 175.328 0.192 0.000 1.067 136 H CA -1.410 54.752 56.048 0.189 0.000 1.447 136 H CB 1.846 31.678 29.762 0.118 0.000 1.469 136 H HN 0.188 nan 8.280 nan 0.000 0.544 137 P HA 0.098 nan 4.420 nan 0.000 0.218 137 P C -0.000 177.184 177.300 -0.192 0.000 1.793 137 P CA -0.087 62.871 63.100 -0.236 0.000 0.941 137 P CB -0.358 31.086 31.700 -0.427 0.000 1.919 138 L N -2.199 119.013 121.223 -0.018 0.000 4.291 138 L HA -0.198 4.141 4.340 -0.001 0.000 0.413 138 L C 0.117 176.956 176.870 -0.051 0.000 1.162 138 L CA 0.553 55.374 54.840 -0.032 0.000 0.961 138 L CB -2.585 39.419 42.059 -0.091 0.000 2.095 138 L HN 0.360 nan 8.230 nan 0.000 0.838 139 S N -0.096 115.581 115.700 -0.039 0.000 2.563 139 S HA 0.497 4.966 4.470 -0.001 0.000 0.279 139 S C 0.480 174.984 174.600 -0.161 0.000 1.155 139 S CA -0.186 57.964 58.200 -0.083 0.000 0.928 139 S CB 1.125 64.276 63.200 -0.082 0.000 1.107 139 S HN 0.359 nan 8.310 nan 0.000 0.462 140 N N 2.449 120.992 118.700 -0.262 0.000 2.383 140 N HA 0.019 4.758 4.740 -0.001 0.000 0.192 140 N C 0.173 175.441 175.510 -0.403 0.000 1.141 140 N CA 0.183 52.905 53.050 -0.547 0.000 0.851 140 N CB -0.115 38.106 38.487 -0.443 0.000 0.976 140 N HN 0.651 nan 8.380 nan 0.000 0.465 141 D N -1.061 119.148 120.400 -0.318 0.000 2.463 141 D HA 0.108 4.747 4.640 -0.001 0.000 0.224 141 D C -0.428 175.510 176.300 -0.603 0.000 1.174 141 D CA -0.108 53.636 54.000 -0.427 0.000 0.829 141 D CB -0.020 40.651 40.800 -0.216 0.000 0.993 141 D HN 0.256 nan 8.370 nan 0.000 0.497 142 Q N -0.880 118.662 119.800 -0.429 0.000 2.377 142 Q HA 0.554 4.894 4.340 -0.001 0.000 0.279 142 Q C -1.302 174.861 176.000 0.272 0.000 1.049 142 Q CA -0.689 55.026 55.803 -0.147 0.000 0.825 142 Q CB 2.547 31.304 28.738 0.031 0.000 1.401 142 Q HN -0.108 nan 8.270 nan 0.000 0.404 143 T N 1.369 116.140 114.554 0.362 0.000 2.879 143 T HA 0.497 4.846 4.350 -0.001 0.000 0.290 143 T C -0.911 173.924 174.700 0.226 0.000 0.993 143 T CA -0.449 61.865 62.100 0.357 0.000 0.975 143 T CB 1.509 70.606 68.868 0.381 0.000 0.981 143 T HN 0.417 nan 8.240 nan 0.000 0.439 144 T N 3.111 117.784 114.554 0.198 0.000 2.823 144 T HA 0.564 4.914 4.350 -0.001 0.000 0.279 144 T C -0.069 174.723 174.700 0.153 0.000 0.998 144 T CA -0.547 61.655 62.100 0.169 0.000 0.994 144 T CB 1.269 70.223 68.868 0.143 0.000 0.960 144 T HN 0.492 nan 8.240 nan 0.000 0.448 145 T N 4.375 118.996 114.554 0.111 0.000 2.794 145 T HA 0.716 5.066 4.350 -0.001 0.000 0.280 145 T C 0.062 174.825 174.700 0.107 0.000 0.987 145 T CA -0.621 61.522 62.100 0.072 0.000 0.993 145 T CB 0.285 69.169 68.868 0.027 0.000 0.939 145 T HN 0.631 nan 8.240 nan 0.000 0.449 146 I N -0.681 119.952 120.570 0.106 0.000 3.074 146 I HA 0.922 5.091 4.170 -0.001 0.000 0.310 146 I C -0.270 175.884 176.117 0.062 0.000 1.153 146 I CA -1.864 59.502 61.300 0.109 0.000 0.993 146 I CB 1.716 39.817 38.000 0.168 0.000 1.237 146 I HN 0.619 nan 8.210 nan 0.000 0.443 147 A N 2.111 124.964 122.820 0.056 0.000 2.462 147 A HA 0.358 4.677 4.320 -0.001 0.000 0.243 147 A C 1.352 178.960 177.584 0.040 0.000 1.076 147 A CA 0.266 52.325 52.037 0.037 0.000 0.773 147 A CB 0.261 19.281 19.000 0.033 0.000 1.010 147 A HN 1.047 nan 8.150 nan 0.000 0.493 148 S N 2.105 117.819 115.700 0.024 0.000 2.370 148 S HA -0.187 4.282 4.470 -0.001 0.000 0.226 148 S C 1.546 176.169 174.600 0.038 0.000 1.033 148 S CA 1.466 59.680 58.200 0.024 0.000 1.011 148 S CB -0.274 62.934 63.200 0.014 0.000 0.852 148 S HN 0.699 nan 8.310 nan 0.000 0.457 149 K N 1.408 121.830 120.400 0.037 0.000 2.147 149 K HA -0.025 4.294 4.320 -0.001 0.000 0.205 149 K C 1.447 178.083 176.600 0.060 0.000 1.049 149 K CA 1.271 57.583 56.287 0.042 0.000 0.936 149 K CB -0.650 31.870 32.500 0.033 0.000 0.722 149 K HN 0.473 nan 8.250 nan 0.000 0.446 150 D N 0.691 121.133 120.400 0.070 0.000 2.277 150 D HA -0.088 4.551 4.640 -0.001 0.000 0.208 150 D C 1.811 178.204 176.300 0.155 0.000 0.962 150 D CA 0.233 54.295 54.000 0.103 0.000 0.865 150 D CB -0.011 40.850 40.800 0.101 0.000 0.939 150 D HN 0.009 nan 8.370 nan 0.000 0.510 151 L N 0.895 122.193 121.223 0.124 0.000 2.046 151 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 151 L C 2.033 179.003 176.870 0.167 0.000 1.077 151 L CA 1.358 56.285 54.840 0.144 0.000 0.747 151 L CB -0.496 41.589 42.059 0.043 0.000 0.896 151 L HN -0.044 nan 8.230 nan 0.000 0.432 152 I N -0.769 119.864 120.570 0.105 0.000 2.163 152 I HA -0.320 3.849 4.170 -0.001 0.000 0.243 152 I C 2.649 178.815 176.117 0.082 0.000 1.085 152 I CA 1.310 62.658 61.300 0.080 0.000 1.347 152 I CB -0.418 37.618 38.000 0.060 0.000 1.044 152 I HN 0.257 nan 8.210 nan 0.000 0.408 153 R N 0.100 120.658 120.500 0.096 0.000 2.081 153 R HA -0.208 4.132 4.340 -0.001 0.000 0.235 153 R C 2.375 178.741 176.300 0.110 0.000 1.131 153 R CA 1.768 57.916 56.100 0.081 0.000 0.960 153 R CB -0.661 29.683 30.300 0.074 0.000 0.856 153 R HN 0.311 nan 8.270 nan 0.000 0.436 154 F N 1.822 121.806 119.950 0.056 0.000 2.069 154 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 154 F C 1.962 177.829 175.800 0.112 0.000 1.113 154 F CA 1.444 59.511 58.000 0.113 0.000 1.214 154 F CB -0.466 38.644 39.000 0.183 0.000 0.978 154 F HN -0.124 nan 8.300 nan 0.000 0.474 155 L N 0.271 121.365 121.223 -0.214 0.000 2.012 155 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 155 L C 2.491 179.244 176.870 -0.194 0.000 1.073 155 L CA 1.939 56.551 54.840 -0.381 0.000 0.748 155 L CB -0.909 41.025 42.059 -0.208 0.000 0.891 155 L HN 0.192 nan 8.230 nan 0.000 0.431 156 E N 0.086 120.242 120.200 -0.074 0.000 2.085 156 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 156 E C 2.274 178.852 176.600 -0.038 0.000 0.994 156 E CA 1.256 57.637 56.400 -0.033 0.000 0.801 156 E CB -0.239 29.459 29.700 -0.004 0.000 0.743 156 E HN 0.522 nan 8.360 nan 0.000 0.453 157 A N 1.128 123.927 122.820 -0.035 0.000 1.972 157 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 157 A C 2.348 180.001 177.584 0.114 0.000 1.169 157 A CA 1.880 53.940 52.037 0.038 0.000 0.635 157 A CB -0.877 18.134 19.000 0.018 0.000 0.810 157 A HN 0.392 nan 8.150 nan 0.000 0.446 158 T N -4.097 110.447 114.554 -0.018 0.000 3.148 158 T HA 0.378 4.728 4.350 -0.001 0.000 0.253 158 T C 1.269 175.935 174.700 -0.057 0.000 1.134 158 T CA 1.055 63.127 62.100 -0.048 0.000 1.051 158 T CB -0.213 68.538 68.868 -0.194 0.000 0.959 158 T HN 1.721 nan 8.240 nan 0.000 0.525 159 G N 0.965 109.706 108.800 -0.097 0.000 2.132 159 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.234 159 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.234 159 G C -0.336 174.358 174.900 -0.343 0.000 0.989 159 G CA -0.123 44.855 45.100 -0.204 0.000 0.676 159 G HN 0.743 nan 8.290 nan 0.000 0.522 160 H N 0.370 119.380 119.070 -0.101 0.000 2.673 160 H HA 0.636 5.191 4.556 -0.001 0.000 0.293 160 H C 0.560 175.869 175.328 -0.032 0.000 1.065 160 H CA 0.249 56.264 56.048 -0.054 0.000 1.236 160 H CB 1.346 31.029 29.762 -0.131 0.000 1.389 160 H HN 0.557 nan 8.280 nan 0.000 0.481 161 A N 5.602 128.466 122.820 0.074 0.000 2.410 161 A HA 0.255 4.574 4.320 -0.001 0.000 0.292 161 A C -2.003 175.652 177.584 0.119 0.000 1.232 161 A CA -1.183 50.895 52.037 0.069 0.000 0.893 161 A CB -0.366 18.659 19.000 0.041 0.000 1.131 161 A HN 0.447 nan 8.150 nan 0.000 0.530 162 P HA 0.320 nan 4.420 nan 0.000 0.274 162 P C -0.765 176.613 177.300 0.130 0.000 1.231 162 P CA -0.191 63.005 63.100 0.160 0.000 0.790 162 P CB 0.847 32.629 31.700 0.136 0.000 0.951 163 L N 1.942 123.253 121.223 0.148 0.000 2.275 163 L HA 0.345 4.685 4.340 -0.001 0.000 0.288 163 L C 0.038 176.966 176.870 0.096 0.000 1.046 163 L CA -1.037 53.871 54.840 0.113 0.000 0.805 163 L CB 1.462 43.597 42.059 0.127 0.000 1.193 163 L HN 0.081 nan 8.230 nan 0.000 0.426 164 V N 6.027 125.983 119.914 0.070 0.000 2.333 164 V HA 0.483 4.602 4.120 -0.001 0.000 0.274 164 V C 0.075 176.194 176.094 0.041 0.000 1.028 164 V CA -0.201 62.132 62.300 0.056 0.000 0.851 164 V CB 1.220 33.071 31.823 0.047 0.000 1.000 164 V HN 0.540 nan 8.190 nan 0.000 0.456 165 L N 3.710 124.954 121.223 0.036 0.000 2.424 165 L HA 0.568 4.908 4.340 -0.001 0.000 0.258 165 L C -0.347 176.530 176.870 0.012 0.000 0.995 165 L CA -0.960 53.892 54.840 0.019 0.000 0.821 165 L CB 2.813 44.880 42.059 0.014 0.000 1.383 165 L HN 0.450 nan 8.230 nan 0.000 0.410 166 K N 1.181 121.582 120.400 0.002 0.000 2.250 166 K HA 0.272 4.592 4.320 -0.001 0.000 0.285 166 K C 0.418 177.012 176.600 -0.011 0.000 1.097 166 K CA -0.262 56.025 56.287 -0.001 0.000 0.913 166 K CB 0.679 33.177 32.500 -0.003 0.000 1.179 166 K HN 0.536 nan 8.250 nan 0.000 0.462 167 V N 0.335 120.245 119.914 -0.008 0.000 3.661 167 V HA 0.098 4.217 4.120 -0.001 0.000 0.271 167 V C 0.513 176.600 176.094 -0.010 0.000 1.315 167 V CA 0.125 62.414 62.300 -0.017 0.000 1.072 167 V CB -0.054 31.757 31.823 -0.020 0.000 0.830 167 V HN 0.558 nan 8.190 nan 0.000 0.443 168 S N 0.699 116.398 115.700 -0.002 0.000 2.601 168 S HA 0.468 4.937 4.470 -0.001 0.000 0.271 168 S C 0.014 174.613 174.600 -0.002 0.000 1.305 168 S CA -0.525 57.676 58.200 0.002 0.000 1.022 168 S CB 1.289 64.494 63.200 0.008 0.000 0.940 168 S HN 0.440 nan 8.310 nan 0.000 0.525 169 E N 0.000 120.200 120.200 -0.000 0.000 2.725 169 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 169 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 169 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 169 E HN 0.000 nan 8.360 nan 0.000 0.440