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 3k4i_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLSVPFEYTP IAQSVLDECE HLDTASLSDA LDSLGIDGGL PGIASQVPGT DATA SEQUENCE RCVGIAFTVQ YQPVDASXXX XXXANYIDQV PSGSVIVSSN SGRHDCTVWG DATA SEQUENCE DIXTHFALAN GIKGTVIDGV ARDIDTVINC NYPLFSRGRF XQSAKNRTQL DATA SEQUENCE KAVQVPLVID GITIQPGDLX VCDGSGCVVV PQQLAAEVVL RARAVEQTER DATA SEQUENCE RIIEAISSGS TLEQARXTY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.206 58.200 0.011 0.000 1.107 2 S CB 0.000 63.200 63.200 0.001 0.000 0.593 3 L N 0.822 122.061 121.223 0.026 0.000 2.230 3 L HA 0.623 4.963 4.340 -0.000 0.000 0.255 3 L C 1.570 178.446 176.870 0.010 0.000 1.039 3 L CA -0.605 54.245 54.840 0.017 0.000 0.846 3 L CB 1.860 43.931 42.059 0.020 0.000 1.419 3 L HN 0.995 nan 8.230 nan 0.000 0.435 4 S N -0.740 114.962 115.700 0.004 0.000 2.474 4 S HA -0.013 4.457 4.470 -0.000 0.000 0.235 4 S C 0.460 175.058 174.600 -0.002 0.000 0.997 4 S CA 0.302 58.502 58.200 -0.000 0.000 0.949 4 S CB -0.675 62.524 63.200 -0.002 0.000 0.766 4 S HN 0.416 nan 8.310 nan 0.000 0.517 5 V N -1.558 118.354 119.914 -0.004 0.000 2.732 5 V HA 0.688 4.808 4.120 -0.000 0.000 0.310 5 V C -2.967 173.124 176.094 -0.005 0.000 1.053 5 V CA -3.010 59.283 62.300 -0.011 0.000 0.957 5 V CB 0.576 32.384 31.823 -0.025 0.000 1.018 5 V HN -0.074 nan 8.190 nan 0.000 0.452 6 P HA 0.170 nan 4.420 nan 0.000 0.268 6 P C -0.607 176.695 177.300 0.003 0.000 1.208 6 P CA -0.091 63.014 63.100 0.008 0.000 0.777 6 P CB 0.123 31.819 31.700 -0.007 0.000 0.875 7 F N 1.927 121.819 119.950 -0.097 0.000 2.572 7 F HA 0.147 4.674 4.527 -0.000 0.000 0.370 7 F C 0.517 176.206 175.800 -0.185 0.000 1.103 7 F CA 0.413 58.326 58.000 -0.144 0.000 1.286 7 F CB 0.310 39.200 39.000 -0.183 0.000 1.105 7 F HN 0.288 nan 8.300 nan 0.000 0.583 8 E N 4.981 124.397 120.200 -1.307 0.000 2.290 8 E HA 0.201 4.551 4.350 -0.000 0.000 0.274 8 E C -1.580 174.274 176.600 -1.243 0.000 0.889 8 E CA -0.875 54.919 56.400 -1.009 0.000 0.760 8 E CB 0.958 30.400 29.700 -0.430 0.000 1.206 8 E HN 0.628 nan 8.360 nan 0.000 0.419 9 Y N 1.906 121.799 120.300 -0.680 0.000 2.729 9 Y HA 0.068 4.617 4.550 -0.000 0.000 0.331 9 Y C 0.420 176.191 175.900 -0.216 0.000 1.208 9 Y CA 0.479 58.394 58.100 -0.307 0.000 1.521 9 Y CB 0.648 39.075 38.460 -0.055 0.000 1.233 9 Y HN 0.241 nan 8.280 nan 0.000 0.539 10 T N 6.308 120.855 114.554 -0.011 0.000 2.864 10 T HA 0.272 4.622 4.350 -0.000 0.000 0.299 10 T C -2.542 172.175 174.700 0.029 0.000 1.011 10 T CA -1.637 60.449 62.100 -0.023 0.000 0.975 10 T CB 1.164 69.991 68.868 -0.069 0.000 0.962 10 T HN 0.305 nan 8.240 nan 0.000 0.448 11 P HA 0.354 nan 4.420 nan 0.000 0.269 11 P C -0.754 176.560 177.300 0.024 0.000 1.209 11 P CA -0.327 62.792 63.100 0.031 0.000 0.776 11 P CB 0.859 32.573 31.700 0.024 0.000 0.876 12 I N 1.283 121.871 120.570 0.029 0.000 2.406 12 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 12 I C 0.582 176.712 176.117 0.022 0.000 0.999 12 I CA -1.105 60.209 61.300 0.024 0.000 1.124 12 I CB 1.844 39.862 38.000 0.029 0.000 1.289 12 I HN 0.335 nan 8.210 nan 0.000 0.441 13 A N 4.355 127.185 122.820 0.017 0.000 2.445 13 A HA 0.086 4.406 4.320 -0.000 0.000 0.242 13 A C 1.020 178.615 177.584 0.019 0.000 1.075 13 A CA -0.100 51.947 52.037 0.017 0.000 0.777 13 A CB 0.591 19.599 19.000 0.013 0.000 1.013 13 A HN 0.794 nan 8.150 nan 0.000 0.493 14 Q N 1.798 121.609 119.800 0.019 0.000 2.181 14 Q HA -0.180 4.160 4.340 -0.000 0.000 0.205 14 Q C 2.150 178.162 176.000 0.020 0.000 0.980 14 Q CA 2.759 58.574 55.803 0.020 0.000 0.862 14 Q CB -0.459 28.290 28.738 0.019 0.000 0.905 14 Q HN 0.995 nan 8.270 nan 0.000 0.429 15 S N -1.668 114.044 115.700 0.020 0.000 2.382 15 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 15 S C 1.970 176.585 174.600 0.024 0.000 1.027 15 S CA 1.293 59.506 58.200 0.022 0.000 0.991 15 S CB -0.785 62.426 63.200 0.018 0.000 0.823 15 S HN 0.200 nan 8.310 nan 0.000 0.469 16 V N 2.136 122.062 119.914 0.020 0.000 2.358 16 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 16 V C 2.527 178.633 176.094 0.020 0.000 1.047 16 V CA 1.650 63.962 62.300 0.019 0.000 1.035 16 V CB -0.863 30.969 31.823 0.016 0.000 0.658 16 V HN 0.438 nan 8.190 nan 0.000 0.452 17 L N -0.250 120.984 121.223 0.018 0.000 2.046 17 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 17 L C 2.358 179.235 176.870 0.012 0.000 1.077 17 L CA 1.533 56.381 54.840 0.013 0.000 0.747 17 L CB -0.773 41.295 42.059 0.015 0.000 0.896 17 L HN 0.319 nan 8.230 nan 0.000 0.432 18 D N 0.087 120.500 120.400 0.022 0.000 2.117 18 D HA -0.181 4.458 4.640 -0.000 0.000 0.197 18 D C 2.080 178.415 176.300 0.057 0.000 0.987 18 D CA 1.108 55.127 54.000 0.031 0.000 0.829 18 D CB -0.133 40.691 40.800 0.040 0.000 0.961 18 D HN 0.415 nan 8.370 nan 0.000 0.460 19 E N 0.027 120.268 120.200 0.067 0.000 2.130 19 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 19 E C 2.065 178.717 176.600 0.088 0.000 0.998 19 E CA 0.712 57.171 56.400 0.098 0.000 0.806 19 E CB -0.144 29.591 29.700 0.058 0.000 0.738 19 E HN 0.252 nan 8.360 nan 0.000 0.459 20 C N 1.119 120.438 119.300 0.031 0.000 2.449 20 C HA -0.046 4.414 4.460 -0.000 0.000 0.283 20 C C 2.158 177.122 174.990 -0.043 0.000 1.453 20 C CA 0.173 59.192 59.018 0.001 0.000 1.779 20 C CB -0.953 26.780 27.740 -0.012 0.000 1.779 20 C HN 0.421 nan 8.230 nan 0.000 0.546 21 E N -0.225 119.919 120.200 -0.095 0.000 2.209 21 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 21 E C 1.013 177.372 176.600 -0.402 0.000 0.993 21 E CA 0.914 57.150 56.400 -0.273 0.000 0.819 21 E CB -0.044 29.407 29.700 -0.415 0.000 0.745 21 E HN 0.785 nan 8.360 nan 0.000 0.477 22 H N -1.162 117.905 119.070 -0.005 0.000 2.581 22 H HA 0.260 4.816 4.556 -0.000 0.000 0.275 22 H C -0.162 175.161 175.328 -0.009 0.000 1.126 22 H CA 0.014 56.058 56.048 -0.006 0.000 1.097 22 H CB 0.479 30.237 29.762 -0.006 0.000 1.626 22 H HN 0.010 nan 8.280 nan 0.000 0.565 23 L N 1.552 122.807 121.223 0.054 0.000 2.346 23 L HA 0.298 4.638 4.340 -0.000 0.000 0.276 23 L C -0.187 176.685 176.870 0.002 0.000 1.006 23 L CA -0.884 53.974 54.840 0.030 0.000 0.817 23 L CB 2.044 44.115 42.059 0.021 0.000 1.272 23 L HN -0.042 nan 8.230 nan 0.000 0.421 24 D N 0.133 120.535 120.400 0.003 0.000 2.283 24 D HA 0.142 4.782 4.640 -0.000 0.000 0.248 24 D C 1.261 177.551 176.300 -0.018 0.000 1.072 24 D CA -0.161 53.834 54.000 -0.007 0.000 0.929 24 D CB 1.782 42.581 40.800 -0.001 0.000 1.182 24 D HN 0.672 nan 8.370 nan 0.000 0.433 25 T N -1.060 113.477 114.554 -0.029 0.000 2.737 25 T HA -0.221 4.129 4.350 -0.000 0.000 0.269 25 T C 1.782 176.467 174.700 -0.024 0.000 1.040 25 T CA 1.341 63.418 62.100 -0.038 0.000 1.142 25 T CB -0.231 68.605 68.868 -0.053 0.000 0.861 25 T HN 0.400 nan 8.240 nan 0.000 0.456 26 A N 1.911 124.722 122.820 -0.015 0.000 1.902 26 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 26 A C 2.731 180.310 177.584 -0.008 0.000 1.181 26 A CA 2.057 54.089 52.037 -0.009 0.000 0.623 26 A CB -1.101 17.896 19.000 -0.004 0.000 0.818 26 A HN 0.577 nan 8.150 nan 0.000 0.443 27 S N 0.050 115.747 115.700 -0.006 0.000 2.368 27 S HA -0.105 4.365 4.470 -0.000 0.000 0.225 27 S C 1.822 176.419 174.600 -0.005 0.000 1.030 27 S CA 1.513 59.711 58.200 -0.003 0.000 0.999 27 S CB -0.489 62.712 63.200 0.001 0.000 0.844 27 S HN 0.481 nan 8.310 nan 0.000 0.459 28 L N 1.037 122.254 121.223 -0.010 0.000 2.093 28 L HA -0.072 4.267 4.340 -0.000 0.000 0.208 28 L C 2.772 179.634 176.870 -0.013 0.000 1.085 28 L CA 1.154 55.987 54.840 -0.012 0.000 0.755 28 L CB -0.523 41.524 42.059 -0.020 0.000 0.904 28 L HN 0.326 nan 8.230 nan 0.000 0.435 29 S N -0.288 115.403 115.700 -0.015 0.000 2.368 29 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 29 S C 1.623 176.218 174.600 -0.008 0.000 1.030 29 S CA 1.604 59.796 58.200 -0.013 0.000 0.999 29 S CB -0.200 62.991 63.200 -0.015 0.000 0.844 29 S HN 0.396 nan 8.310 nan 0.000 0.459 30 D N 1.437 121.834 120.400 -0.005 0.000 2.144 30 D HA 0.013 4.653 4.640 -0.000 0.000 0.199 30 D C 2.170 178.469 176.300 -0.001 0.000 0.984 30 D CA 1.250 55.248 54.000 -0.002 0.000 0.834 30 D CB -0.621 40.179 40.800 -0.000 0.000 0.955 30 D HN 0.486 nan 8.370 nan 0.000 0.465 31 A N 0.550 123.369 122.820 -0.002 0.000 1.873 31 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 31 A C 2.357 179.941 177.584 -0.001 0.000 1.186 31 A CA 0.847 52.884 52.037 -0.000 0.000 0.616 31 A CB -0.820 18.179 19.000 -0.000 0.000 0.823 31 A HN 0.195 nan 8.150 nan 0.000 0.442 32 L N -0.398 120.823 121.223 -0.003 0.000 2.042 32 L HA -0.236 4.103 4.340 -0.000 0.000 0.210 32 L C 2.140 179.009 176.870 -0.002 0.000 1.076 32 L CA 1.613 56.451 54.840 -0.003 0.000 0.749 32 L CB -0.660 41.395 42.059 -0.006 0.000 0.893 32 L HN 0.308 nan 8.230 nan 0.000 0.432 33 D N -0.547 119.851 120.400 -0.003 0.000 2.149 33 D HA -0.165 4.474 4.640 -0.000 0.000 0.198 33 D C 2.360 178.659 176.300 -0.000 0.000 0.990 33 D CA 1.631 55.630 54.000 -0.002 0.000 0.839 33 D CB -0.143 40.656 40.800 -0.002 0.000 0.948 33 D HN 0.350 nan 8.370 nan 0.000 0.460 34 S N -0.452 115.249 115.700 0.000 0.000 2.507 34 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 34 S C 1.736 176.337 174.600 0.001 0.000 0.988 34 S CA 0.444 58.645 58.200 0.001 0.000 0.944 34 S CB -0.285 62.916 63.200 0.002 0.000 0.762 34 S HN 0.256 nan 8.310 nan 0.000 0.526 35 L N 0.425 121.648 121.223 0.000 0.000 2.693 35 L HA 0.427 4.767 4.340 -0.000 0.000 0.235 35 L C 1.592 178.462 176.870 0.000 0.000 1.127 35 L CA 0.260 55.100 54.840 0.001 0.000 0.914 35 L CB 0.014 42.074 42.059 0.001 0.000 1.193 35 L HN 0.519 nan 8.230 nan 0.000 0.502 36 G N 1.126 109.925 108.800 -0.000 0.000 2.132 36 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.234 36 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.234 36 G C -0.086 174.813 174.900 -0.002 0.000 0.989 36 G CA -0.237 44.862 45.100 -0.001 0.000 0.676 36 G HN 0.255 nan 8.290 nan 0.000 0.522 37 I N 0.788 121.357 120.570 -0.002 0.000 2.498 37 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 37 I C -0.902 175.212 176.117 -0.005 0.000 1.032 37 I CA -1.005 60.293 61.300 -0.003 0.000 1.073 37 I CB 1.787 39.786 38.000 -0.001 0.000 1.251 37 I HN -0.125 nan 8.210 nan 0.000 0.426 38 D N 4.253 124.649 120.400 -0.007 0.000 2.304 38 D HA 0.348 4.988 4.640 -0.000 0.000 0.250 38 D C 0.747 177.040 176.300 -0.012 0.000 1.107 38 D CA 0.169 54.163 54.000 -0.009 0.000 0.885 38 D CB 2.024 42.818 40.800 -0.009 0.000 1.192 38 D HN 0.792 nan 8.370 nan 0.000 0.436 39 G N 1.016 109.807 108.800 -0.015 0.000 2.945 39 G HA2 0.227 4.187 3.960 -0.000 0.000 0.225 39 G HA3 0.227 4.187 3.960 -0.000 0.000 0.225 39 G C 0.713 175.596 174.900 -0.028 0.000 1.046 39 G CA -0.192 44.896 45.100 -0.020 0.000 0.842 39 G HN 0.529 nan 8.290 nan 0.000 0.543 40 G N 0.345 109.130 108.800 -0.024 0.000 2.432 40 G HA2 0.470 4.430 3.960 -0.000 0.000 0.257 40 G HA3 0.470 4.430 3.960 -0.000 0.000 0.257 40 G C -0.349 174.536 174.900 -0.024 0.000 1.238 40 G CA -0.459 44.624 45.100 -0.028 0.000 0.838 40 G HN 0.208 nan 8.290 nan 0.000 0.547 41 L N 4.477 125.683 121.223 -0.029 0.000 2.314 41 L HA 0.267 4.607 4.340 -0.000 0.000 0.275 41 L C -1.817 175.050 176.870 -0.005 0.000 1.068 41 L CA -1.706 53.123 54.840 -0.019 0.000 0.894 41 L CB 1.325 43.368 42.059 -0.027 0.000 1.275 41 L HN 0.367 nan 8.230 nan 0.000 0.432 42 P HA 0.146 nan 4.420 nan 0.000 0.271 42 P C 0.857 178.169 177.300 0.020 0.000 1.216 42 P CA 0.397 63.502 63.100 0.009 0.000 0.776 42 P CB 1.513 33.218 31.700 0.007 0.000 0.881 43 G N 2.386 111.203 108.800 0.028 0.000 2.225 43 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.254 43 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.254 43 G C 0.160 175.089 174.900 0.049 0.000 0.988 43 G CA -0.157 44.968 45.100 0.041 0.000 0.625 43 G HN 0.543 nan 8.290 nan 0.000 0.527 44 I N 2.239 122.837 120.570 0.046 0.000 2.269 44 I HA 0.537 4.707 4.170 -0.000 0.000 0.293 44 I C 0.843 177.028 176.117 0.114 0.000 1.106 44 I CA -0.059 61.280 61.300 0.065 0.000 1.248 44 I CB 0.857 38.885 38.000 0.046 0.000 1.444 44 I HN 0.320 nan 8.210 nan 0.000 0.497 45 A N 4.563 127.451 122.820 0.114 0.000 2.303 45 A HA 0.433 4.753 4.320 -0.000 0.000 0.317 45 A C 0.336 178.009 177.584 0.147 0.000 1.149 45 A CA -0.407 51.704 52.037 0.123 0.000 0.822 45 A CB 1.099 20.138 19.000 0.065 0.000 1.131 45 A HN 0.593 nan 8.150 nan 0.000 0.493 46 S N 0.633 116.441 115.700 0.180 0.000 2.544 46 S HA 0.043 4.513 4.470 -0.000 0.000 0.290 46 S C 0.662 175.148 174.600 -0.191 0.000 1.276 46 S CA -0.058 58.064 58.200 -0.131 0.000 1.075 46 S CB 0.176 63.374 63.200 -0.004 0.000 0.849 46 S HN 0.614 nan 8.310 nan 0.000 0.494 47 Q N 3.126 122.729 119.800 -0.328 0.000 2.352 47 Q HA 0.233 4.573 4.340 -0.000 0.000 0.212 47 Q C -0.353 175.548 176.000 -0.166 0.000 0.888 47 Q CA 0.329 56.023 55.803 -0.182 0.000 0.934 47 Q CB 0.663 29.320 28.738 -0.136 0.000 1.093 47 Q HN 0.530 nan 8.270 nan 0.000 0.523 48 V N 3.070 122.837 119.914 -0.245 0.000 2.409 48 V HA 0.301 4.421 4.120 -0.000 0.000 0.290 48 V C -2.390 173.625 176.094 -0.132 0.000 1.017 48 V CA -1.948 60.257 62.300 -0.159 0.000 0.841 48 V CB 1.733 33.461 31.823 -0.158 0.000 1.003 48 V HN -0.046 nan 8.190 nan 0.000 0.426 49 P HA 0.220 nan 4.420 nan 0.000 0.265 49 P C 1.020 178.298 177.300 -0.037 0.000 1.193 49 P CA 1.307 64.380 63.100 -0.046 0.000 0.765 49 P CB 0.678 32.363 31.700 -0.026 0.000 0.823 50 G N 1.378 110.165 108.800 -0.022 0.000 2.159 50 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.256 50 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.256 50 G C 0.321 175.215 174.900 -0.010 0.000 0.977 50 G CA 0.406 45.500 45.100 -0.010 0.000 0.652 50 G HN 0.802 nan 8.290 nan 0.000 0.531 51 T N -1.886 112.653 114.554 -0.025 0.000 2.944 51 T HA 0.827 5.177 4.350 -0.000 0.000 0.284 51 T C -0.040 174.708 174.700 0.079 0.000 1.010 51 T CA 0.035 62.126 62.100 -0.016 0.000 1.025 51 T CB 2.258 71.066 68.868 -0.101 0.000 1.079 51 T HN 1.310 nan 8.240 nan 0.000 0.516 52 R N -0.983 119.574 120.500 0.094 0.000 2.716 52 R HA 0.747 5.086 4.340 -0.000 0.000 0.271 52 R C -1.516 174.824 176.300 0.066 0.000 1.028 52 R CA -1.195 54.987 56.100 0.136 0.000 0.883 52 R CB 0.739 31.066 30.300 0.044 0.000 1.250 52 R HN 1.082 nan 8.270 nan 0.000 0.465 53 C N -0.751 118.552 119.300 0.006 0.000 3.170 53 C HA 0.877 5.337 4.460 -0.000 0.000 0.319 53 C C -0.936 174.006 174.990 -0.080 0.000 1.260 53 C CA -0.835 58.158 59.018 -0.041 0.000 1.374 53 C CB 1.313 29.028 27.740 -0.042 0.000 1.739 53 C HN 0.614 nan 8.230 nan 0.000 0.479 54 V N 1.879 121.760 119.914 -0.055 0.000 2.638 54 V HA 0.999 5.119 4.120 -0.000 0.000 0.306 54 V C 0.546 176.627 176.094 -0.022 0.000 1.052 54 V CA 0.847 63.118 62.300 -0.047 0.000 0.885 54 V CB 1.236 33.035 31.823 -0.039 0.000 0.999 54 V HN 1.732 nan 8.190 nan 0.000 0.424 55 G N 3.851 112.643 108.800 -0.013 0.000 2.428 55 G HA2 0.516 4.476 3.960 -0.000 0.000 0.304 55 G HA3 0.516 4.476 3.960 -0.000 0.000 0.304 55 G C -1.956 172.964 174.900 0.033 0.000 1.303 55 G CA -0.736 44.374 45.100 0.018 0.000 0.825 55 G HN 0.364 nan 8.290 nan 0.000 0.484 56 I N 1.623 122.231 120.570 0.063 0.000 2.353 56 I HA 0.527 4.697 4.170 -0.000 0.000 0.293 56 I C 1.173 177.358 176.117 0.113 0.000 0.992 56 I CA -0.819 60.531 61.300 0.083 0.000 1.268 56 I CB 0.804 38.862 38.000 0.096 0.000 1.387 56 I HN 0.741 nan 8.210 nan 0.000 0.478 57 A N 7.023 129.902 122.820 0.099 0.000 2.520 57 A HA 0.193 4.513 4.320 -0.000 0.000 0.245 57 A C -0.664 177.021 177.584 0.167 0.000 1.072 57 A CA 0.181 52.284 52.037 0.110 0.000 0.761 57 A CB -0.275 18.761 19.000 0.061 0.000 1.004 57 A HN 0.569 nan 8.150 nan 0.000 0.499 58 F N 3.500 123.481 119.950 0.052 0.000 2.427 58 F HA 0.493 5.020 4.527 -0.000 0.000 0.348 58 F C 0.638 176.451 175.800 0.022 0.000 1.125 58 F CA -0.246 57.785 58.000 0.053 0.000 0.989 58 F CB 1.568 40.626 39.000 0.098 0.000 1.165 58 F HN 0.650 nan 8.300 nan 0.000 0.442 59 T N 3.046 117.423 114.554 -0.296 0.000 2.909 59 T HA 0.741 5.091 4.350 -0.000 0.000 0.286 59 T C -0.771 173.782 174.700 -0.245 0.000 1.002 59 T CA -0.694 61.301 62.100 -0.174 0.000 1.074 59 T CB 1.639 70.406 68.868 -0.169 0.000 0.984 59 T HN 0.383 nan 8.240 nan 0.000 0.495 60 V N 2.583 122.407 119.914 -0.149 0.000 2.623 60 V HA 0.543 4.663 4.120 -0.000 0.000 0.304 60 V C -0.698 175.283 176.094 -0.188 0.000 1.054 60 V CA -0.838 61.296 62.300 -0.277 0.000 0.882 60 V CB 1.645 33.244 31.823 -0.374 0.000 1.002 60 V HN 0.999 nan 8.190 nan 0.000 0.424 61 Q N 3.368 123.015 119.800 -0.256 0.000 2.331 61 Q HA 0.598 4.938 4.340 -0.000 0.000 0.267 61 Q C -1.770 174.085 176.000 -0.242 0.000 1.006 61 Q CA -0.267 55.450 55.803 -0.142 0.000 0.818 61 Q CB 1.531 30.206 28.738 -0.104 0.000 1.276 61 Q HN 0.621 nan 8.270 nan 0.000 0.450 62 Y N 1.361 121.650 120.300 -0.018 0.000 2.519 62 Y HA 0.525 5.075 4.550 -0.000 0.000 0.324 62 Y C 0.277 176.179 175.900 0.004 0.000 1.214 62 Y CA -0.281 57.821 58.100 0.004 0.000 1.260 62 Y CB 1.669 40.144 38.460 0.024 0.000 1.311 62 Y HN 0.658 nan 8.280 nan 0.000 0.505 63 Q N -0.145 119.764 119.800 0.181 0.000 2.590 63 Q HA 0.564 4.904 4.340 -0.000 0.000 0.295 63 Q C -3.215 172.845 176.000 0.100 0.000 0.973 63 Q CA -2.525 53.338 55.803 0.100 0.000 0.768 63 Q CB 2.191 30.958 28.738 0.049 0.000 1.479 63 Q HN 0.193 nan 8.270 nan 0.000 0.419 64 P HA 0.005 nan 4.420 nan 0.000 0.268 64 P C -0.524 176.811 177.300 0.059 0.000 1.208 64 P CA -0.240 62.896 63.100 0.059 0.000 0.777 64 P CB 0.437 32.162 31.700 0.041 0.000 0.875 65 V N 2.699 122.647 119.914 0.057 0.000 2.617 65 V HA -0.041 4.079 4.120 -0.000 0.000 0.304 65 V C 1.046 177.162 176.094 0.037 0.000 1.040 65 V CA 1.308 63.639 62.300 0.051 0.000 1.149 65 V CB 0.392 32.243 31.823 0.046 0.000 0.914 65 V HN 0.769 nan 8.190 nan 0.000 0.487 66 D N 3.132 123.553 120.400 0.034 0.000 3.001 66 D HA 0.227 4.866 4.640 -0.000 0.000 0.183 66 D C 1.426 177.739 176.300 0.022 0.000 1.502 66 D CA 1.054 55.069 54.000 0.025 0.000 1.490 66 D CB 0.345 41.158 40.800 0.021 0.000 1.274 66 D HN 0.704 nan 8.370 nan 0.000 0.269 67 A N -0.068 122.765 122.820 0.022 0.000 2.621 67 A HA -0.281 4.039 4.320 -0.000 0.000 0.235 67 A C 1.126 178.718 177.584 0.014 0.000 0.477 67 A CA 2.637 54.685 52.037 0.019 0.000 1.115 67 A CB -2.129 16.884 19.000 0.021 0.000 1.400 67 A HN 1.271 nan 8.150 nan 0.000 0.691 76 N N 1.139 119.719 118.700 -0.202 0.000 2.144 76 N HA -0.345 4.394 4.740 -0.000 0.000 0.195 76 N C 1.512 176.910 175.510 -0.188 0.000 1.006 76 N CA 2.526 55.468 53.050 -0.179 0.000 0.880 76 N CB -1.365 37.088 38.487 -0.056 0.000 1.018 76 N HN 0.953 nan 8.380 nan 0.000 0.443 77 Y N -1.065 119.193 120.300 -0.069 0.000 2.483 77 Y HA 0.062 4.612 4.550 -0.000 0.000 0.291 77 Y C 2.169 178.001 175.900 -0.112 0.000 1.143 77 Y CA 0.321 58.406 58.100 -0.026 0.000 1.289 77 Y CB -0.524 37.979 38.460 0.072 0.000 0.983 77 Y HN 0.170 nan 8.280 nan 0.000 0.556 78 I N 0.945 121.014 120.570 -0.835 0.000 2.493 78 I HA -0.258 3.912 4.170 -0.000 0.000 0.254 78 I C 1.413 177.200 176.117 -0.550 0.000 1.160 78 I CA 1.358 62.165 61.300 -0.822 0.000 1.445 78 I CB -0.274 37.072 38.000 -1.089 0.000 1.086 78 I HN 0.227 nan 8.210 nan 0.000 0.433 79 D N 0.612 120.734 120.400 -0.465 0.000 2.311 79 D HA -0.206 4.434 4.640 -0.000 0.000 0.212 79 D C 1.894 178.192 176.300 -0.004 0.000 0.972 79 D CA 1.048 54.966 54.000 -0.137 0.000 0.887 79 D CB -0.052 40.695 40.800 -0.088 0.000 0.915 79 D HN 0.578 nan 8.370 nan 0.000 0.497 80 Q N -0.097 119.686 119.800 -0.029 0.000 2.424 80 Q HA 0.056 4.396 4.340 -0.000 0.000 0.204 80 Q C 0.360 176.337 176.000 -0.038 0.000 0.933 80 Q CA 0.127 55.961 55.803 0.051 0.000 0.929 80 Q CB 0.961 29.819 28.738 0.200 0.000 1.037 80 Q HN 0.083 nan 8.270 nan 0.000 0.511 81 V N 3.975 123.732 119.914 -0.262 0.000 2.470 81 V HA 0.128 4.248 4.120 -0.000 0.000 0.276 81 V C -2.052 173.986 176.094 -0.093 0.000 1.040 81 V CA -1.370 60.630 62.300 -0.501 0.000 1.008 81 V CB 0.311 31.798 31.823 -0.561 0.000 0.990 81 V HN 0.072 nan 8.190 nan 0.000 0.477 82 P HA 0.127 nan 4.420 nan 0.000 0.272 82 P C 0.002 177.338 177.300 0.059 0.000 1.223 82 P CA -0.121 63.017 63.100 0.062 0.000 0.784 82 P CB 0.518 32.280 31.700 0.103 0.000 0.923 83 S N 1.434 117.165 115.700 0.051 0.000 2.563 83 S HA 0.284 4.754 4.470 -0.000 0.000 0.294 83 S C 1.393 176.028 174.600 0.058 0.000 1.279 83 S CA 1.175 59.404 58.200 0.048 0.000 1.069 83 S CB -1.258 61.960 63.200 0.030 0.000 0.828 83 S HN 0.895 nan 8.310 nan 0.000 0.497 84 G N 3.350 112.188 108.800 0.063 0.000 2.176 84 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.232 84 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.232 84 G C 0.167 175.114 174.900 0.077 0.000 0.986 84 G CA 0.128 45.265 45.100 0.062 0.000 0.643 84 G HN 0.910 nan 8.290 nan 0.000 0.522 85 S N -0.534 115.225 115.700 0.098 0.000 2.580 85 S HA 0.569 5.039 4.470 -0.000 0.000 0.274 85 S C 0.402 175.072 174.600 0.118 0.000 1.329 85 S CA -0.253 58.024 58.200 0.128 0.000 1.036 85 S CB 2.194 65.486 63.200 0.153 0.000 0.919 85 S HN 0.653 nan 8.310 nan 0.000 0.515 86 V N 3.766 123.747 119.914 0.112 0.000 2.370 86 V HA 0.355 4.475 4.120 -0.000 0.000 0.283 86 V C -0.029 176.146 176.094 0.135 0.000 1.023 86 V CA -0.538 61.812 62.300 0.083 0.000 0.857 86 V CB 1.110 32.943 31.823 0.017 0.000 0.985 86 V HN 0.730 nan 8.190 nan 0.000 0.443 87 I N 5.168 125.823 120.570 0.143 0.000 2.441 87 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 87 I C -0.382 175.812 176.117 0.128 0.000 1.049 87 I CA -0.116 61.316 61.300 0.221 0.000 1.381 87 I CB 1.416 39.579 38.000 0.271 0.000 1.409 87 I HN 0.279 nan 8.210 nan 0.000 0.523 88 V N 5.726 125.726 119.914 0.143 0.000 2.376 88 V HA 0.305 4.425 4.120 -0.000 0.000 0.287 88 V C -0.200 175.946 176.094 0.086 0.000 1.015 88 V CA -0.368 61.977 62.300 0.074 0.000 0.834 88 V CB 1.449 33.294 31.823 0.037 0.000 1.001 88 V HN 0.713 nan 8.190 nan 0.000 0.428 89 S N 2.917 118.681 115.700 0.107 0.000 2.473 89 S HA 0.584 5.054 4.470 -0.000 0.000 0.307 89 S C -0.194 174.494 174.600 0.147 0.000 1.094 89 S CA -0.417 57.886 58.200 0.171 0.000 1.070 89 S CB 1.725 65.100 63.200 0.292 0.000 1.019 89 S HN 0.711 nan 8.310 nan 0.000 0.480 90 S N 2.316 118.119 115.700 0.171 0.000 2.498 90 S HA 0.482 4.952 4.470 -0.000 0.000 0.317 90 S C -0.427 174.293 174.600 0.200 0.000 1.090 90 S CA -0.659 57.617 58.200 0.127 0.000 1.089 90 S CB 0.274 63.511 63.200 0.063 0.000 0.997 90 S HN 0.662 nan 8.310 nan 0.000 0.470 91 N N 2.476 121.236 118.700 0.101 0.000 2.571 91 N HA 0.220 4.960 4.740 -0.000 0.000 0.298 91 N C -0.342 175.185 175.510 0.027 0.000 1.671 91 N CA -0.075 53.009 53.050 0.057 0.000 0.900 91 N CB -0.080 38.327 38.487 -0.133 0.000 1.365 91 N HN 0.513 nan 8.380 nan 0.000 0.493 92 S N -0.359 115.367 115.700 0.042 0.000 3.521 92 S HA -0.165 4.304 4.470 -0.000 0.000 0.328 92 S C 1.065 175.678 174.600 0.022 0.000 1.165 92 S CA 1.065 59.284 58.200 0.031 0.000 0.941 92 S CB -1.902 61.320 63.200 0.035 0.000 0.951 92 S HN 1.004 nan 8.310 nan 0.000 0.539 93 G N 0.305 109.110 108.800 0.008 0.000 2.203 93 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.263 93 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.263 93 G C 0.014 174.912 174.900 -0.004 0.000 1.012 93 G CA 0.712 45.812 45.100 -0.000 0.000 0.749 93 G HN 0.765 nan 8.290 nan 0.000 0.512 94 R N -1.050 119.436 120.500 -0.023 0.000 2.537 94 R HA 0.377 4.717 4.340 -0.000 0.000 0.280 94 R C 0.803 177.049 176.300 -0.090 0.000 1.058 94 R CA 0.029 56.127 56.100 -0.003 0.000 1.057 94 R CB 0.225 30.523 30.300 -0.004 0.000 0.973 94 R HN 0.472 nan 8.270 nan 0.000 0.438 95 H N -0.087 118.941 119.070 -0.069 0.000 2.652 95 H HA -0.012 4.544 4.556 -0.000 0.000 0.274 95 H C 0.635 175.829 175.328 -0.224 0.000 1.021 95 H CA 0.402 56.368 56.048 -0.137 0.000 1.187 95 H CB 0.456 30.106 29.762 -0.186 0.000 1.505 95 H HN 0.647 nan 8.280 nan 0.000 0.530 96 D N -0.176 120.220 120.400 -0.007 0.000 2.349 96 D HA 0.013 4.653 4.640 -0.000 0.000 0.214 96 D C 0.382 176.840 176.300 0.265 0.000 1.063 96 D CA 0.001 54.029 54.000 0.047 0.000 0.847 96 D CB -0.365 40.464 40.800 0.049 0.000 0.933 96 D HN 0.312 nan 8.370 nan 0.000 0.513 97 C N -0.869 118.550 119.300 0.197 0.000 3.239 97 C HA 0.850 5.310 4.460 -0.000 0.000 0.317 97 C C -0.170 174.882 174.990 0.104 0.000 1.310 97 C CA -0.745 58.376 59.018 0.172 0.000 1.371 97 C CB 1.210 28.992 27.740 0.070 0.000 1.714 97 C HN 0.238 nan 8.230 nan 0.000 0.473 98 T N -1.144 113.453 114.554 0.073 0.000 2.918 98 T HA 0.694 5.044 4.350 -0.000 0.000 0.286 98 T C 0.130 174.825 174.700 -0.008 0.000 1.026 98 T CA 0.006 62.136 62.100 0.050 0.000 1.031 98 T CB 1.456 70.375 68.868 0.084 0.000 1.046 98 T HN 2.102 nan 8.240 nan 0.000 0.479 99 V N -1.528 118.397 119.914 0.019 0.000 2.991 99 V HA 0.535 4.655 4.120 -0.000 0.000 0.355 99 V C -0.494 175.791 176.094 0.318 0.000 1.384 99 V CA -0.762 61.554 62.300 0.026 0.000 1.171 99 V CB -0.674 30.979 31.823 -0.284 0.000 1.190 99 V HN 0.922 nan 8.190 nan 0.000 0.540 100 W N -0.207 121.116 121.300 0.038 0.000 3.707 100 W HA 0.655 5.314 4.660 -0.000 0.000 0.294 100 W C -0.503 176.029 176.519 0.022 0.000 1.248 100 W CA 0.147 57.527 57.345 0.058 0.000 1.217 100 W CB 2.125 31.641 29.460 0.092 0.000 1.306 100 W HN 0.321 nan 8.180 nan 0.000 0.532 101 G N 2.351 110.902 108.800 -0.417 0.000 2.753 101 G HA2 0.237 4.196 3.960 -0.000 0.000 0.303 101 G HA3 0.237 4.196 3.960 -0.000 0.000 0.303 101 G C 0.127 174.818 174.900 -0.348 0.000 1.242 101 G CA 0.292 45.261 45.100 -0.219 0.000 0.810 101 G HN 0.357 nan 8.290 nan 0.000 0.515 102 D N -0.255 120.039 120.400 -0.176 0.000 2.097 102 D HA -0.058 4.582 4.640 -0.000 0.000 0.195 102 D C 1.530 177.777 176.300 -0.089 0.000 0.989 102 D CA 0.711 54.648 54.000 -0.105 0.000 0.827 102 D CB -0.414 40.403 40.800 0.029 0.000 0.966 102 D HN 0.420 nan 8.370 nan 0.000 0.456 106 H N 0.445 119.422 119.070 -0.155 0.000 2.353 106 H HA 0.065 4.620 4.556 -0.000 0.000 0.300 106 H C 2.062 177.345 175.328 -0.076 0.000 1.090 106 H CA 1.688 57.679 56.048 -0.095 0.000 1.327 106 H CB -0.326 29.391 29.762 -0.076 0.000 1.383 106 H HN 0.318 nan 8.280 nan 0.000 0.508 107 F N 1.448 121.347 119.950 -0.085 0.000 2.095 107 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 107 F C 2.686 178.447 175.800 -0.065 0.000 1.104 107 F CA 1.411 59.353 58.000 -0.097 0.000 1.232 107 F CB -0.319 38.580 39.000 -0.167 0.000 0.987 107 F HN 0.112 nan 8.300 nan 0.000 0.475 108 A N 0.709 123.619 122.820 0.151 0.000 1.892 108 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 108 A C 2.297 179.901 177.584 0.033 0.000 1.188 108 A CA 1.954 54.081 52.037 0.150 0.000 0.631 108 A CB -1.293 17.781 19.000 0.122 0.000 0.822 108 A HN 0.502 nan 8.150 nan 0.000 0.447 109 L N -1.340 119.865 121.223 -0.030 0.000 2.201 109 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 109 L C 2.744 179.589 176.870 -0.042 0.000 1.105 109 L CA 1.141 55.986 54.840 0.009 0.000 0.775 109 L CB -0.498 41.565 42.059 0.007 0.000 0.913 109 L HN 0.513 nan 8.230 nan 0.000 0.440 110 A N -1.212 121.525 122.820 -0.138 0.000 2.195 110 A HA 0.031 4.351 4.320 -0.000 0.000 0.210 110 A C 1.322 178.748 177.584 -0.263 0.000 1.165 110 A CA 0.315 52.235 52.037 -0.194 0.000 0.806 110 A CB -0.029 18.825 19.000 -0.243 0.000 0.847 110 A HN 0.405 nan 8.150 nan 0.000 0.482 111 N N -0.784 117.739 118.700 -0.294 0.000 2.299 111 N HA 0.196 4.936 4.740 -0.000 0.000 0.246 111 N C 0.732 176.196 175.510 -0.077 0.000 1.254 111 N CA 0.631 53.520 53.050 -0.269 0.000 0.879 111 N CB 1.071 39.219 38.487 -0.565 0.000 1.214 111 N HN 0.480 nan 8.380 nan 0.000 0.510 112 G N 1.603 110.388 108.800 -0.024 0.000 2.153 112 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 112 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 112 G C 0.076 175.023 174.900 0.078 0.000 0.994 112 G CA -0.069 45.048 45.100 0.028 0.000 0.698 112 G HN 0.357 nan 8.290 nan 0.000 0.521 113 I N 0.425 121.071 120.570 0.127 0.000 2.416 113 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 113 I C 1.462 177.735 176.117 0.261 0.000 1.051 113 I CA -0.681 60.739 61.300 0.200 0.000 1.375 113 I CB 1.103 39.270 38.000 0.279 0.000 1.407 113 I HN -0.114 nan 8.210 nan 0.000 0.516 114 K N 4.440 124.941 120.400 0.169 0.000 2.262 114 K HA 0.289 4.609 4.320 -0.000 0.000 0.200 114 K C 0.698 177.270 176.600 -0.046 0.000 1.049 114 K CA 0.172 56.509 56.287 0.083 0.000 0.979 114 K CB 0.427 32.948 32.500 0.035 0.000 0.773 114 K HN 0.883 nan 8.250 nan 0.000 0.474 115 G N -0.315 108.455 108.800 -0.050 0.000 2.356 115 G HA2 0.279 4.239 3.960 -0.000 0.000 0.294 115 G HA3 0.279 4.239 3.960 -0.000 0.000 0.294 115 G C -1.560 173.259 174.900 -0.134 0.000 1.423 115 G CA -0.631 44.266 45.100 -0.339 0.000 0.806 115 G HN -0.132 nan 8.290 nan 0.000 0.527 116 T N -0.024 114.391 114.554 -0.231 0.000 2.921 116 T HA 0.598 4.948 4.350 -0.000 0.000 0.297 116 T C -0.777 173.869 174.700 -0.090 0.000 1.013 116 T CA -0.389 61.546 62.100 -0.274 0.000 0.990 116 T CB 1.830 70.157 68.868 -0.902 0.000 1.023 116 T HN 0.630 nan 8.240 nan 0.000 0.447 117 V N 4.829 124.722 119.914 -0.035 0.000 2.417 117 V HA 0.593 4.713 4.120 -0.000 0.000 0.291 117 V C -0.481 175.624 176.094 0.020 0.000 1.024 117 V CA -0.740 61.577 62.300 0.027 0.000 0.861 117 V CB 1.426 33.233 31.823 -0.027 0.000 0.985 117 V HN 0.777 nan 8.190 nan 0.000 0.436 118 I N 3.353 123.944 120.570 0.034 0.000 2.447 118 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 118 I C -0.697 175.430 176.117 0.017 0.000 1.023 118 I CA -0.503 60.816 61.300 0.032 0.000 1.083 118 I CB 2.059 40.077 38.000 0.030 0.000 1.245 118 I HN 0.542 nan 8.210 nan 0.000 0.434 119 D N 5.999 126.411 120.400 0.019 0.000 2.558 119 D HA 0.546 5.186 4.640 -0.000 0.000 0.221 119 D C 0.253 176.537 176.300 -0.026 0.000 1.143 119 D CA 0.488 54.490 54.000 0.002 0.000 1.010 119 D CB 0.184 40.994 40.800 0.017 0.000 1.068 119 D HN 0.820 nan 8.370 nan 0.000 0.511 120 G N 0.079 108.831 108.800 -0.080 0.000 2.339 120 G HA2 0.323 4.282 3.960 -0.000 0.000 0.275 120 G HA3 0.323 4.282 3.960 -0.000 0.000 0.275 120 G C -1.041 173.759 174.900 -0.167 0.000 1.323 120 G CA -0.262 44.752 45.100 -0.143 0.000 0.927 120 G HN 0.800 nan 8.290 nan 0.000 0.486 121 V N -2.675 117.160 119.914 -0.132 0.000 3.074 121 V HA 1.044 5.163 4.120 -0.000 0.000 0.314 121 V C 0.276 176.400 176.094 0.051 0.000 1.117 121 V CA -0.108 62.154 62.300 -0.062 0.000 1.014 121 V CB 1.259 33.033 31.823 -0.080 0.000 1.057 121 V HN 2.630 nan 8.190 nan 0.000 0.438 122 A N 2.158 125.037 122.820 0.100 0.000 2.423 122 A HA 0.990 5.309 4.320 -0.000 0.000 0.304 122 A C -0.245 177.429 177.584 0.150 0.000 1.104 122 A CA -0.875 51.263 52.037 0.170 0.000 0.757 122 A CB 1.834 20.966 19.000 0.220 0.000 1.313 122 A HN 1.289 nan 8.150 nan 0.000 0.423 123 R N -0.256 120.326 120.500 0.137 0.000 3.006 123 R HA 0.646 4.986 4.340 -0.000 0.000 0.235 123 R C -1.168 175.177 176.300 0.074 0.000 1.362 123 R CA -0.262 55.883 56.100 0.075 0.000 1.067 123 R CB 0.528 30.834 30.300 0.011 0.000 1.396 123 R HN 0.492 nan 8.270 nan 0.000 0.504 124 D N 0.094 120.514 120.400 0.033 0.000 2.723 124 D HA -0.126 4.514 4.640 -0.000 0.000 0.236 124 D C 1.058 177.390 176.300 0.054 0.000 1.138 124 D CA 0.582 54.599 54.000 0.028 0.000 0.676 124 D CB -0.436 40.367 40.800 0.004 0.000 1.069 124 D HN 0.474 nan 8.370 nan 0.000 0.430 125 I N 0.429 121.034 120.570 0.059 0.000 2.264 125 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 125 I C 2.148 178.291 176.117 0.042 0.000 1.111 125 I CA 1.293 62.629 61.300 0.060 0.000 1.382 125 I CB -0.494 37.537 38.000 0.051 0.000 1.060 125 I HN 0.098 nan 8.210 nan 0.000 0.418 126 D N 0.381 120.800 120.400 0.032 0.000 2.144 126 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 126 D C 2.119 178.434 176.300 0.026 0.000 0.984 126 D CA 1.553 55.568 54.000 0.025 0.000 0.834 126 D CB -0.067 40.745 40.800 0.021 0.000 0.955 126 D HN 0.296 nan 8.370 nan 0.000 0.465 127 T N 0.828 115.397 114.554 0.025 0.000 2.777 127 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 127 T C 2.311 177.006 174.700 -0.008 0.000 1.040 127 T CA 0.614 62.719 62.100 0.008 0.000 1.141 127 T CB -0.233 68.635 68.868 -0.000 0.000 0.868 127 T HN -0.038 nan 8.240 nan 0.000 0.444 128 V N 1.493 121.428 119.914 0.034 0.000 2.287 128 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 128 V C 2.377 178.514 176.094 0.073 0.000 1.053 128 V CA 1.530 63.888 62.300 0.095 0.000 1.027 128 V CB -0.638 31.283 31.823 0.163 0.000 0.646 128 V HN 0.485 nan 8.190 nan 0.000 0.447 129 I N 0.407 121.001 120.570 0.040 0.000 2.179 129 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 129 I C 2.367 178.498 176.117 0.023 0.000 1.088 129 I CA 1.532 62.844 61.300 0.020 0.000 1.357 129 I CB -0.578 37.429 38.000 0.010 0.000 1.051 129 I HN 0.338 nan 8.210 nan 0.000 0.409 130 N N 0.425 119.139 118.700 0.023 0.000 2.166 130 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 130 N C 1.672 177.199 175.510 0.028 0.000 1.019 130 N CA 1.315 54.380 53.050 0.025 0.000 0.856 130 N CB -0.585 37.920 38.487 0.030 0.000 0.993 130 N HN 0.370 nan 8.380 nan 0.000 0.426 131 C N 0.344 119.658 119.300 0.023 0.000 2.562 131 C HA 0.166 4.626 4.460 -0.000 0.000 0.266 131 C C 0.965 175.998 174.990 0.071 0.000 1.382 131 C CA -0.503 58.532 59.018 0.029 0.000 1.742 131 C CB -1.875 25.845 27.740 -0.033 0.000 1.812 131 C HN 0.558 nan 8.230 nan 0.000 0.559 132 N N -0.407 118.330 118.700 0.063 0.000 2.727 132 N HA -0.264 4.476 4.740 -0.000 0.000 0.249 132 N C -0.613 174.947 175.510 0.083 0.000 1.048 132 N CA 0.064 53.144 53.050 0.050 0.000 0.714 132 N CB -0.819 37.688 38.487 0.032 0.000 0.959 132 N HN 0.727 nan 8.380 nan 0.000 0.544 133 Y N 1.121 121.407 120.300 -0.022 0.000 2.316 133 Y HA 0.429 4.979 4.550 -0.000 0.000 0.331 133 Y C -2.176 173.689 175.900 -0.059 0.000 1.083 133 Y CA -2.078 56.018 58.100 -0.006 0.000 1.206 133 Y CB 1.101 39.586 38.460 0.042 0.000 1.195 133 Y HN 0.066 nan 8.280 nan 0.000 0.497 134 P HA 0.105 nan 4.420 nan 0.000 0.271 134 P C -1.334 175.571 177.300 -0.659 0.000 1.380 134 P CA 0.076 62.858 63.100 -0.529 0.000 0.992 134 P CB 0.176 31.760 31.700 -0.194 0.000 1.230 135 L N 5.160 125.975 121.223 -0.680 0.000 2.322 135 L HA 0.627 4.967 4.340 -0.000 0.000 0.281 135 L C -1.358 175.035 176.870 -0.795 0.000 1.014 135 L CA -0.396 54.150 54.840 -0.489 0.000 0.815 135 L CB 0.400 42.341 42.059 -0.197 0.000 1.247 135 L HN 0.072 nan 8.230 nan 0.000 0.421 136 F N 3.759 123.620 119.950 -0.148 0.000 2.529 136 F HA 0.785 5.312 4.527 -0.000 0.000 0.320 136 F C 0.166 175.920 175.800 -0.077 0.000 1.118 136 F CA -0.261 57.682 58.000 -0.095 0.000 0.915 136 F CB 2.217 41.158 39.000 -0.098 0.000 1.161 136 F HN 0.615 nan 8.300 nan 0.000 0.445 137 S N 1.655 117.400 115.700 0.075 0.000 2.636 137 S HA 0.487 4.957 4.470 -0.000 0.000 0.268 137 S C -0.123 174.491 174.600 0.022 0.000 1.159 137 S CA -1.230 56.989 58.200 0.032 0.000 0.815 137 S CB 1.830 65.032 63.200 0.004 0.000 1.130 137 S HN 0.649 nan 8.310 nan 0.000 0.471 138 R N 0.290 120.776 120.500 -0.023 0.000 2.323 138 R HA 0.427 4.767 4.340 -0.000 0.000 0.198 138 R C 1.045 177.359 176.300 0.024 0.000 0.988 138 R CA 0.653 56.745 56.100 -0.013 0.000 1.041 138 R CB -0.272 29.969 30.300 -0.097 0.000 0.926 138 R HN 0.967 nan 8.270 nan 0.000 0.476 139 G N 0.374 109.175 108.800 0.002 0.000 2.352 139 G HA2 0.070 4.029 3.960 -0.000 0.000 0.283 139 G HA3 0.070 4.029 3.960 -0.000 0.000 0.283 139 G C -1.631 173.304 174.900 0.059 0.000 1.308 139 G CA -1.130 44.004 45.100 0.056 0.000 0.892 139 G HN 0.101 nan 8.290 nan 0.000 0.504 140 R N -0.802 119.764 120.500 0.110 0.000 2.561 140 R HA 0.771 5.111 4.340 -0.000 0.000 0.297 140 R C -1.156 175.308 176.300 0.273 0.000 0.969 140 R CA -0.591 55.597 56.100 0.147 0.000 0.879 140 R CB 2.267 32.636 30.300 0.113 0.000 1.178 140 R HN 0.518 nan 8.270 nan 0.000 0.445 144 S N 0.556 116.224 115.700 -0.053 0.000 2.579 144 S HA 0.367 4.837 4.470 -0.000 0.000 0.275 144 S C 1.144 175.746 174.600 0.003 0.000 1.345 144 S CA 0.677 58.863 58.200 -0.024 0.000 1.031 144 S CB 1.084 64.268 63.200 -0.027 0.000 0.892 144 S HN 0.724 nan 8.310 nan 0.000 0.529 145 A N 3.369 126.191 122.820 0.004 0.000 2.070 145 A HA 0.041 4.361 4.320 -0.000 0.000 0.220 145 A C 1.132 178.737 177.584 0.035 0.000 1.159 145 A CA 1.030 53.073 52.037 0.010 0.000 0.656 145 A CB -0.525 18.480 19.000 0.009 0.000 0.800 145 A HN 0.832 nan 8.150 nan 0.000 0.453 146 K N 0.613 121.029 120.400 0.028 0.000 2.472 146 K HA 0.029 4.349 4.320 -0.000 0.000 0.280 146 K C 0.104 176.722 176.600 0.029 0.000 1.028 146 K CA 0.820 57.125 56.287 0.030 0.000 1.045 146 K CB -0.494 32.015 32.500 0.014 0.000 0.902 146 K HN 0.520 nan 8.250 nan 0.000 0.478 147 N N 2.136 120.857 118.700 0.036 0.000 2.778 147 N HA -0.262 4.478 4.740 -0.000 0.000 0.249 147 N C 0.094 175.628 175.510 0.039 0.000 1.069 147 N CA 1.145 54.216 53.050 0.034 0.000 0.831 147 N CB -0.375 38.127 38.487 0.025 0.000 1.142 147 N HN 0.648 nan 8.380 nan 0.000 0.573 148 R N -1.329 119.198 120.500 0.044 0.000 2.243 148 R HA 0.202 4.542 4.340 -0.000 0.000 0.193 148 R C 0.464 176.794 176.300 0.051 0.000 0.933 148 R CA 0.784 56.911 56.100 0.045 0.000 1.105 148 R CB 0.944 31.272 30.300 0.046 0.000 1.169 148 R HN 0.080 nan 8.270 nan 0.000 0.599 149 T N 0.385 114.976 114.554 0.062 0.000 2.868 149 T HA 0.289 4.639 4.350 -0.000 0.000 0.306 149 T C -2.008 172.800 174.700 0.180 0.000 1.224 149 T CA -0.722 61.439 62.100 0.101 0.000 1.012 149 T CB 2.090 70.981 68.868 0.040 0.000 1.221 149 T HN 0.224 nan 8.240 nan 0.000 0.499 150 Q N 2.553 122.506 119.800 0.256 0.000 2.416 150 Q HA 0.648 4.988 4.340 -0.000 0.000 0.281 150 Q C -1.349 174.772 176.000 0.201 0.000 1.067 150 Q CA -1.058 54.887 55.803 0.237 0.000 0.809 150 Q CB 1.574 30.381 28.738 0.116 0.000 1.418 150 Q HN 0.588 nan 8.270 nan 0.000 0.411 151 L N 2.614 123.859 121.223 0.037 0.000 2.490 151 L HA 0.105 4.445 4.340 -0.000 0.000 0.274 151 L C 1.190 177.978 176.870 -0.136 0.000 1.201 151 L CA 0.268 54.956 54.840 -0.254 0.000 0.869 151 L CB 0.429 42.374 42.059 -0.191 0.000 1.123 151 L HN 0.879 nan 8.230 nan 0.000 0.484 152 K N 2.792 123.083 120.400 -0.182 0.000 2.225 152 K HA 0.384 4.704 4.320 -0.000 0.000 0.204 152 K C 0.108 176.642 176.600 -0.110 0.000 1.047 152 K CA 0.676 56.903 56.287 -0.100 0.000 0.970 152 K CB 0.546 33.003 32.500 -0.072 0.000 0.939 152 K HN 0.702 nan 8.250 nan 0.000 0.472 153 A N 0.667 123.391 122.820 -0.161 0.000 2.605 153 A HA 0.472 4.792 4.320 -0.000 0.000 0.294 153 A C -1.304 176.159 177.584 -0.202 0.000 1.062 153 A CA -0.638 51.314 52.037 -0.142 0.000 0.682 153 A CB 1.351 20.286 19.000 -0.109 0.000 1.278 153 A HN 0.108 nan 8.150 nan 0.000 0.410 154 V N -0.641 119.162 119.914 -0.185 0.000 2.919 154 V HA 0.817 4.936 4.120 -0.000 0.000 0.316 154 V C 0.095 175.988 176.094 -0.336 0.000 1.077 154 V CA -0.509 61.621 62.300 -0.282 0.000 0.977 154 V CB 1.499 33.208 31.823 -0.190 0.000 1.039 154 V HN 1.223 nan 8.190 nan 0.000 0.441 155 Q N -0.605 118.887 119.800 -0.514 0.000 2.493 155 Q HA -0.134 4.206 4.340 -0.000 0.000 0.278 155 Q C -0.245 175.632 176.000 -0.206 0.000 1.216 155 Q CA 1.111 56.657 55.803 -0.427 0.000 0.875 155 Q CB -2.128 26.354 28.738 -0.427 0.000 1.262 155 Q HN 1.549 nan 8.270 nan 0.000 0.468 156 V N -3.868 115.936 119.914 -0.183 0.000 2.919 156 V HA 0.809 4.929 4.120 -0.000 0.000 0.316 156 V C -2.361 173.661 176.094 -0.120 0.000 1.077 156 V CA -2.671 59.558 62.300 -0.119 0.000 0.977 156 V CB 1.720 33.477 31.823 -0.110 0.000 1.039 156 V HN -0.144 nan 8.190 nan 0.000 0.441 157 P HA 0.300 nan 4.420 nan 0.000 0.265 157 P C -0.779 176.459 177.300 -0.103 0.000 1.193 157 P CA 0.280 63.297 63.100 -0.139 0.000 0.765 157 P CB 0.272 31.866 31.700 -0.176 0.000 0.823 158 L N 2.556 123.727 121.223 -0.086 0.000 2.330 158 L HA 0.609 4.948 4.340 -0.000 0.000 0.271 158 L C -0.283 176.556 176.870 -0.052 0.000 1.013 158 L CA -1.185 53.620 54.840 -0.059 0.000 0.816 158 L CB 1.850 43.884 42.059 -0.042 0.000 1.287 158 L HN 0.032 nan 8.230 nan 0.000 0.435 159 V N 3.559 123.450 119.914 -0.038 0.000 2.407 159 V HA 0.455 4.574 4.120 -0.000 0.000 0.291 159 V C -0.240 175.844 176.094 -0.018 0.000 1.018 159 V CA -0.234 62.047 62.300 -0.032 0.000 0.842 159 V CB 1.779 33.581 31.823 -0.034 0.000 0.996 159 V HN 0.500 nan 8.190 nan 0.000 0.426 160 I N 3.924 124.484 120.570 -0.016 0.000 2.382 160 I HA 0.440 4.610 4.170 -0.000 0.000 0.286 160 I C -0.026 176.087 176.117 -0.007 0.000 1.002 160 I CA -0.446 60.850 61.300 -0.007 0.000 1.135 160 I CB 1.593 39.590 38.000 -0.005 0.000 1.288 160 I HN 0.624 nan 8.210 nan 0.000 0.448 161 D N 5.360 125.758 120.400 -0.002 0.000 2.751 161 D HA -0.209 4.431 4.640 -0.000 0.000 0.233 161 D C 1.148 177.444 176.300 -0.007 0.000 1.149 161 D CA 1.475 55.474 54.000 -0.002 0.000 0.682 161 D CB -0.922 39.878 40.800 0.000 0.000 1.068 161 D HN 1.160 nan 8.370 nan 0.000 0.429 162 G N -1.023 107.771 108.800 -0.010 0.000 2.184 162 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 162 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 162 G C 0.258 175.147 174.900 -0.018 0.000 0.975 162 G CA 0.348 45.439 45.100 -0.014 0.000 0.642 162 G HN 0.483 nan 8.290 nan 0.000 0.536 163 I N 1.894 122.453 120.570 -0.019 0.000 2.321 163 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 163 I C 0.631 176.729 176.117 -0.030 0.000 0.998 163 I CA -0.346 60.941 61.300 -0.023 0.000 1.227 163 I CB 0.951 38.938 38.000 -0.020 0.000 1.368 163 I HN -0.060 nan 8.210 nan 0.000 0.466 164 T N 7.507 122.038 114.554 -0.038 0.000 2.817 164 T HA 0.541 4.891 4.350 -0.000 0.000 0.293 164 T C 0.104 174.773 174.700 -0.053 0.000 0.964 164 T CA -0.035 62.031 62.100 -0.056 0.000 1.085 164 T CB 0.663 69.486 68.868 -0.075 0.000 0.921 164 T HN 0.222 nan 8.240 nan 0.000 0.502 165 I N 3.935 124.470 120.570 -0.059 0.000 2.382 165 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 165 I C 0.132 176.207 176.117 -0.071 0.000 1.002 165 I CA -0.613 60.660 61.300 -0.045 0.000 1.135 165 I CB 1.599 39.581 38.000 -0.031 0.000 1.288 165 I HN 0.329 nan 8.210 nan 0.000 0.448 166 Q N 6.826 126.590 119.800 -0.060 0.000 2.230 166 Q HA 0.439 4.779 4.340 -0.000 0.000 0.253 166 Q C -2.405 173.627 176.000 0.053 0.000 0.919 166 Q CA -2.096 53.663 55.803 -0.074 0.000 0.908 166 Q CB 1.454 30.096 28.738 -0.160 0.000 1.245 166 Q HN 0.237 nan 8.270 nan 0.000 0.437 167 P HA -0.045 nan 4.420 nan 0.000 0.260 167 P C 0.622 178.050 177.300 0.213 0.000 1.172 167 P CA 1.175 64.322 63.100 0.078 0.000 0.760 167 P CB 0.244 31.955 31.700 0.017 0.000 0.773 168 G N 1.991 110.882 108.800 0.151 0.000 2.213 168 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.226 168 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.226 168 G C 0.027 175.012 174.900 0.143 0.000 0.992 168 G CA -0.374 44.828 45.100 0.170 0.000 0.632 168 G HN 0.480 nan 8.290 nan 0.000 0.511 169 D N 0.353 120.830 120.400 0.129 0.000 2.400 169 D HA 0.455 5.095 4.640 -0.000 0.000 0.238 169 D C 0.933 177.267 176.300 0.058 0.000 1.157 169 D CA -0.183 53.871 54.000 0.091 0.000 0.889 169 D CB 1.275 42.115 40.800 0.067 0.000 1.199 169 D HN 0.361 nan 8.370 nan 0.000 0.436 173 C N 3.789 122.889 119.300 -0.333 0.000 2.698 173 C HA 0.988 5.448 4.460 -0.000 0.000 0.309 173 C C -0.488 174.313 174.990 -0.315 0.000 1.186 173 C CA -0.337 58.324 59.018 -0.595 0.000 1.474 173 C CB 1.506 28.356 27.740 -1.483 0.000 2.020 173 C HN 1.118 nan 8.230 nan 0.000 0.474 174 D N 0.268 120.592 120.400 -0.127 0.000 3.057 174 D HA 0.380 5.020 4.640 -0.000 0.000 0.328 174 D C 1.099 177.533 176.300 0.224 0.000 1.317 174 D CA 0.068 54.138 54.000 0.118 0.000 0.973 174 D CB 0.014 40.834 40.800 0.033 0.000 1.424 174 D HN 0.529 nan 8.370 nan 0.000 0.569 175 G N -0.707 108.175 108.800 0.136 0.000 2.462 175 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 175 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 175 G C 1.041 175.994 174.900 0.088 0.000 1.121 175 G CA 1.085 46.248 45.100 0.106 0.000 0.758 175 G HN 0.355 nan 8.290 nan 0.000 0.559 176 S N -0.154 115.583 115.700 0.062 0.000 2.593 176 S HA 0.445 4.915 4.470 -0.000 0.000 0.217 176 S C 1.156 175.777 174.600 0.035 0.000 0.966 176 S CA 0.575 58.798 58.200 0.038 0.000 0.914 176 S CB 0.144 63.353 63.200 0.015 0.000 0.776 176 S HN 1.144 nan 8.310 nan 0.000 0.523 177 G N 0.112 108.944 108.800 0.053 0.000 2.342 177 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.220 177 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.220 177 G C -1.002 173.809 174.900 -0.148 0.000 1.243 177 G CA -0.579 44.531 45.100 0.017 0.000 1.083 177 G HN 0.386 nan 8.290 nan 0.000 0.500 178 C N -0.344 118.857 119.300 -0.164 0.000 2.455 178 C HA 0.813 5.273 4.460 -0.000 0.000 0.320 178 C C 0.331 175.235 174.990 -0.143 0.000 1.226 178 C CA -0.641 58.225 59.018 -0.253 0.000 1.569 178 C CB 0.827 28.398 27.740 -0.281 0.000 2.200 178 C HN 0.788 nan 8.230 nan 0.000 0.491 179 V N 2.950 122.780 119.914 -0.140 0.000 2.604 179 V HA 0.537 4.656 4.120 -0.000 0.000 0.305 179 V C -0.382 175.666 176.094 -0.076 0.000 1.043 179 V CA -0.463 61.785 62.300 -0.086 0.000 0.888 179 V CB 1.866 33.647 31.823 -0.069 0.000 0.995 179 V HN 0.704 nan 8.190 nan 0.000 0.429 180 V N 5.158 125.042 119.914 -0.051 0.000 2.370 180 V HA 0.430 4.550 4.120 -0.000 0.000 0.279 180 V C -0.164 175.919 176.094 -0.019 0.000 1.029 180 V CA -0.531 61.749 62.300 -0.034 0.000 0.870 180 V CB 1.657 33.464 31.823 -0.026 0.000 0.984 180 V HN 0.605 nan 8.190 nan 0.000 0.451 181 V N 7.761 127.669 119.914 -0.010 0.000 2.347 181 V HA 0.350 4.470 4.120 -0.000 0.000 0.280 181 V C -2.318 173.789 176.094 0.021 0.000 1.021 181 V CA -2.134 60.167 62.300 0.002 0.000 0.847 181 V CB 1.734 33.556 31.823 -0.001 0.000 0.990 181 V HN 0.717 nan 8.190 nan 0.000 0.444 182 P HA 0.035 nan 4.420 nan 0.000 0.265 182 P C 0.895 178.230 177.300 0.057 0.000 1.193 182 P CA 0.008 63.142 63.100 0.056 0.000 0.765 182 P CB 0.467 32.199 31.700 0.054 0.000 0.823 183 Q N 3.164 123.016 119.800 0.087 0.000 2.135 183 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 183 Q C 1.200 177.212 176.000 0.019 0.000 0.981 183 Q CA 1.616 57.456 55.803 0.062 0.000 0.856 183 Q CB -0.644 28.150 28.738 0.094 0.000 0.902 183 Q HN 0.527 nan 8.270 nan 0.000 0.425 184 Q N 0.289 120.091 119.800 0.003 0.000 2.437 184 Q HA 0.053 4.393 4.340 -0.000 0.000 0.210 184 Q C 1.495 177.489 176.000 -0.010 0.000 0.972 184 Q CA 0.765 56.550 55.803 -0.030 0.000 0.903 184 Q CB 0.176 28.880 28.738 -0.056 0.000 0.967 184 Q HN 0.439 nan 8.270 nan 0.000 0.486 185 L N -1.187 120.039 121.223 0.006 0.000 2.766 185 L HA 0.269 4.609 4.340 -0.000 0.000 0.242 185 L C 1.853 178.727 176.870 0.006 0.000 1.136 185 L CA -0.131 54.712 54.840 0.005 0.000 0.933 185 L CB 0.053 42.117 42.059 0.008 0.000 1.241 185 L HN 0.095 nan 8.230 nan 0.000 0.522 186 A N 0.950 123.776 122.820 0.009 0.000 1.877 186 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 186 A C 2.552 180.141 177.584 0.008 0.000 1.186 186 A CA 1.940 53.984 52.037 0.011 0.000 0.620 186 A CB -0.502 18.507 19.000 0.016 0.000 0.822 186 A HN 0.361 nan 8.150 nan 0.000 0.443 187 A N -0.341 122.483 122.820 0.006 0.000 1.883 187 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 187 A C 1.999 179.586 177.584 0.005 0.000 1.186 187 A CA 2.304 54.344 52.037 0.006 0.000 0.624 187 A CB -0.535 18.468 19.000 0.004 0.000 0.822 187 A HN 0.579 nan 8.150 nan 0.000 0.444 188 E N -0.171 120.030 120.200 0.003 0.000 2.072 188 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 188 E C 1.773 178.375 176.600 0.003 0.000 0.985 188 E CA 1.498 57.900 56.400 0.002 0.000 0.801 188 E CB -0.383 29.318 29.700 0.001 0.000 0.750 188 E HN 0.237 nan 8.360 nan 0.000 0.452 189 V N -0.196 119.720 119.914 0.003 0.000 2.358 189 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 189 V C 2.356 178.452 176.094 0.003 0.000 1.047 189 V CA 1.494 63.795 62.300 0.003 0.000 1.035 189 V CB -0.307 31.517 31.823 0.002 0.000 0.658 189 V HN 0.194 nan 8.190 nan 0.000 0.452 190 V N -0.369 119.548 119.914 0.005 0.000 2.358 190 V HA -0.225 3.894 4.120 -0.000 0.000 0.246 190 V C 2.357 178.456 176.094 0.009 0.000 1.047 190 V CA 1.965 64.270 62.300 0.008 0.000 1.035 190 V CB -0.498 31.331 31.823 0.011 0.000 0.658 190 V HN 0.508 nan 8.190 nan 0.000 0.452 191 L N 0.239 121.466 121.223 0.007 0.000 2.012 191 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 191 L C 2.591 179.464 176.870 0.005 0.000 1.073 191 L CA 2.011 56.854 54.840 0.006 0.000 0.748 191 L CB -0.566 41.495 42.059 0.005 0.000 0.891 191 L HN 0.179 nan 8.230 nan 0.000 0.431 192 R N -0.829 119.673 120.500 0.004 0.000 2.092 192 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 192 R C 2.262 178.565 176.300 0.004 0.000 1.119 192 R CA 1.152 57.255 56.100 0.004 0.000 0.970 192 R CB -0.592 29.710 30.300 0.003 0.000 0.864 192 R HN 0.531 nan 8.270 nan 0.000 0.440 193 A N 1.106 123.928 122.820 0.004 0.000 1.933 193 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 193 A C 2.112 179.700 177.584 0.006 0.000 1.175 193 A CA 1.117 53.156 52.037 0.004 0.000 0.628 193 A CB -0.446 18.556 19.000 0.004 0.000 0.814 193 A HN 0.180 nan 8.150 nan 0.000 0.444 194 R N -0.381 120.123 120.500 0.007 0.000 2.081 194 R HA -0.120 4.219 4.340 -0.000 0.000 0.235 194 R C 2.300 178.601 176.300 0.001 0.000 1.131 194 R CA 1.402 57.506 56.100 0.006 0.000 0.960 194 R CB -0.372 29.931 30.300 0.006 0.000 0.856 194 R HN 0.467 nan 8.270 nan 0.000 0.436 195 A N 0.225 123.046 122.820 0.002 0.000 1.898 195 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 195 A C 2.275 179.861 177.584 0.003 0.000 1.181 195 A CA 1.397 53.436 52.037 0.003 0.000 0.620 195 A CB -0.510 18.494 19.000 0.006 0.000 0.819 195 A HN 0.204 nan 8.150 nan 0.000 0.442 196 V N 0.355 120.271 119.914 0.003 0.000 2.287 196 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 196 V C 2.458 178.550 176.094 -0.003 0.000 1.053 196 V CA 2.333 64.635 62.300 0.002 0.000 1.027 196 V CB -0.840 30.985 31.823 0.003 0.000 0.646 196 V HN 0.615 nan 8.190 nan 0.000 0.447 197 E N -0.393 119.804 120.200 -0.004 0.000 2.077 197 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 197 E C 2.336 178.923 176.600 -0.022 0.000 0.989 197 E CA 1.414 57.809 56.400 -0.009 0.000 0.800 197 E CB -0.152 29.548 29.700 -0.001 0.000 0.746 197 E HN 0.683 nan 8.360 nan 0.000 0.452 198 Q N 0.030 119.817 119.800 -0.021 0.000 2.050 198 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 198 Q C 2.309 178.279 176.000 -0.050 0.000 0.980 198 Q CA 1.888 57.671 55.803 -0.034 0.000 0.840 198 Q CB -0.147 28.578 28.738 -0.022 0.000 0.898 198 Q HN 0.189 nan 8.270 nan 0.000 0.424 199 T N 0.982 115.520 114.554 -0.027 0.000 2.720 199 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 199 T C 1.516 176.181 174.700 -0.059 0.000 1.037 199 T CA 1.448 63.534 62.100 -0.022 0.000 1.144 199 T CB -0.182 68.699 68.868 0.021 0.000 0.864 199 T HN 0.321 nan 8.240 nan 0.000 0.444 200 E N 0.349 120.524 120.200 -0.042 0.000 2.106 200 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 200 E C 2.443 178.998 176.600 -0.075 0.000 0.984 200 E CA 0.625 56.998 56.400 -0.044 0.000 0.806 200 E CB -0.091 29.595 29.700 -0.023 0.000 0.750 200 E HN 0.324 nan 8.360 nan 0.000 0.458 201 R N 1.104 121.555 120.500 -0.082 0.000 2.096 201 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 201 R C 2.217 178.423 176.300 -0.158 0.000 1.127 201 R CA 1.284 57.328 56.100 -0.093 0.000 0.968 201 R CB 0.083 30.338 30.300 -0.075 0.000 0.861 201 R HN 0.015 nan 8.270 nan 0.000 0.440 202 R N -0.053 120.295 120.500 -0.254 0.000 2.092 202 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 202 R C 2.330 178.334 176.300 -0.493 0.000 1.119 202 R CA 1.483 57.289 56.100 -0.491 0.000 0.970 202 R CB -0.300 29.496 30.300 -0.840 0.000 0.864 202 R HN 0.298 nan 8.270 nan 0.000 0.440 203 I N 0.753 121.142 120.570 -0.302 0.000 2.179 203 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 203 I C 2.295 178.371 176.117 -0.069 0.000 1.088 203 I CA 1.389 62.621 61.300 -0.115 0.000 1.357 203 I CB -0.205 37.786 38.000 -0.014 0.000 1.051 203 I HN 0.107 nan 8.210 nan 0.000 0.409 204 I N 0.606 121.132 120.570 -0.073 0.000 2.163 204 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 204 I C 2.436 178.525 176.117 -0.048 0.000 1.085 204 I CA 1.590 62.863 61.300 -0.046 0.000 1.347 204 I CB -0.343 37.632 38.000 -0.041 0.000 1.044 204 I HN 0.234 nan 8.210 nan 0.000 0.408 205 E N 0.706 120.858 120.200 -0.080 0.000 2.085 205 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 205 E C 2.293 178.871 176.600 -0.036 0.000 0.994 205 E CA 1.388 57.749 56.400 -0.065 0.000 0.801 205 E CB -0.212 29.432 29.700 -0.093 0.000 0.743 205 E HN 0.546 nan 8.360 nan 0.000 0.453 206 A N 1.750 124.548 122.820 -0.036 0.000 1.858 206 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 206 A C 2.316 179.921 177.584 0.035 0.000 1.190 206 A CA 1.520 53.580 52.037 0.038 0.000 0.617 206 A CB -0.900 18.182 19.000 0.136 0.000 0.827 206 A HN 0.420 nan 8.150 nan 0.000 0.443 207 I N -2.948 117.636 120.570 0.024 0.000 2.567 207 I HA -0.111 4.059 4.170 -0.000 0.000 0.257 207 I C 1.664 177.788 176.117 0.011 0.000 1.184 207 I CA 1.937 63.249 61.300 0.020 0.000 1.451 207 I CB -0.397 37.614 38.000 0.017 0.000 1.089 207 I HN 0.095 nan 8.210 nan 0.000 0.441 208 S N 0.967 116.669 115.700 0.004 0.000 2.603 208 S HA 0.021 4.491 4.470 -0.000 0.000 0.220 208 S C 1.604 176.207 174.600 0.005 0.000 0.967 208 S CA 0.898 59.099 58.200 0.002 0.000 0.920 208 S CB -0.165 63.032 63.200 -0.005 0.000 0.773 208 S HN 0.779 nan 8.310 nan 0.000 0.529 209 S N -0.076 115.631 115.700 0.011 0.000 2.602 209 S HA 0.501 4.971 4.470 -0.000 0.000 0.240 209 S C 1.145 175.756 174.600 0.018 0.000 0.992 209 S CA 0.231 58.440 58.200 0.014 0.000 0.971 209 S CB 0.396 63.607 63.200 0.018 0.000 0.855 209 S HN 0.563 nan 8.310 nan 0.000 0.481 210 G N 1.049 109.859 108.800 0.017 0.000 2.141 210 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.231 210 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.231 210 G C 0.073 174.985 174.900 0.021 0.000 0.984 210 G CA 0.074 45.184 45.100 0.017 0.000 0.660 210 G HN 0.862 nan 8.290 nan 0.000 0.525 211 S N 0.906 116.624 115.700 0.030 0.000 2.572 211 S HA 0.550 5.020 4.470 -0.000 0.000 0.279 211 S C 1.345 175.963 174.600 0.029 0.000 1.341 211 S CA 0.886 59.108 58.200 0.036 0.000 1.043 211 S CB 0.367 63.602 63.200 0.059 0.000 0.887 211 S HN 1.475 nan 8.310 nan 0.000 0.516 212 T N 3.373 117.942 114.554 0.025 0.000 2.856 212 T HA 0.131 4.481 4.350 -0.000 0.000 0.306 212 T C 1.338 176.056 174.700 0.029 0.000 1.062 212 T CA -0.575 61.538 62.100 0.022 0.000 1.083 212 T CB 0.413 69.290 68.868 0.016 0.000 0.984 212 T HN 0.526 nan 8.240 nan 0.000 0.542 213 L N 0.866 122.105 121.223 0.026 0.000 2.083 213 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 213 L C 2.600 179.489 176.870 0.032 0.000 1.083 213 L CA 1.696 56.554 54.840 0.030 0.000 0.752 213 L CB -1.203 40.870 42.059 0.023 0.000 0.899 213 L HN 0.863 nan 8.230 nan 0.000 0.433 214 E N -0.767 119.447 120.200 0.023 0.000 2.049 214 E HA -0.312 4.038 4.350 -0.000 0.000 0.198 214 E C 2.101 178.712 176.600 0.018 0.000 1.007 214 E CA 1.934 58.345 56.400 0.018 0.000 0.809 214 E CB -0.183 29.524 29.700 0.011 0.000 0.749 214 E HN 0.662 nan 8.360 nan 0.000 0.450 215 Q N 0.006 119.817 119.800 0.019 0.000 2.030 215 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 215 Q C 2.263 178.280 176.000 0.029 0.000 0.986 215 Q CA 1.503 57.314 55.803 0.014 0.000 0.843 215 Q CB -0.258 28.491 28.738 0.019 0.000 0.904 215 Q HN 0.247 nan 8.270 nan 0.000 0.420 216 A N 1.225 124.090 122.820 0.076 0.000 1.908 216 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 216 A C 1.287 178.979 177.584 0.181 0.000 1.181 216 A CA 0.812 52.952 52.037 0.171 0.000 0.627 216 A CB -0.404 18.687 19.000 0.152 0.000 0.818 216 A HN 0.182 nan 8.150 nan 0.000 0.445 220 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 220 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 220 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 220 Y CB 0.000 38.460 38.460 -0.001 0.000 1.050 220 Y HN 0.000 nan 8.280 nan 0.000 0.758